pubchem_cid	compound_name	kegg_id	hmdb_id	molecular_formula	canonical_smiles	inchikey	multi_component	xlogp	exact_mass	charge
5283560	Sphingosine 1-phosphate	C06124	HMDB0000277	C18H38NO5P	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O	DUYSYHSSBDVJSM-KRWOKUGFSA-N	No	1.9	379.249	0
44584335	N-heptadecanoyl-D-erythro-sphingosine			C35H69NO3	CCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	ICWGMOFDULMCFL-QKSCFGQVSA-N	No	13.4	551.528	0
3625612	Triheptadecanoin		HMDB0031106	C54H104O6	CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC	FBFWDBGUSMGXPI-UHFFFAOYSA-N	No	23.6	848.783	0
612	lactic acid	"C01432;D00111"	HMDB0144295	C3H6O3	CC(C(=O)O)O	JVTAAEKCZFNVCJ-UHFFFAOYSA-N	No	-0.7	90.032	0
1110	succinic acid	C00042	HMDB0000254	C4H6O4	C(CC(=O)O)C(=O)O	KDYFGRWQOYBRFD-UHFFFAOYSA-N	No	-0.6	118.027	0
439177	GLYCOGEN	C00182	HMDB0000757	C24H42O21	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O	BYSGBSNPRWKUQH-UJDJLXLFSA-N	No	-8.5	666.222	0
311	citric acid	"C00158;D00037"	HMDB0000094	C6H8O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	KRKNYBCHXYNGOX-UHFFFAOYSA-N	No	-1.7	192.027	0
305	choline	"C00114;D07690"	HMDB0000097	C5H14NO+	C[N+](C)(C)CCO	OEYIOHPDSNJKLS-UHFFFAOYSA-N	No	-0.4	104.108	1
119389	octanoate			C8H15O2-	CCCCCCCC(=O)[O-]	WWZKQHOCKIZLMA-UHFFFAOYSA-M	No	3.7	143.107	-1
702	ethanol	"C00469;D00068"	HMDB0000108	C2H6O	CCO	LFQSCWFLJHTTHZ-UHFFFAOYSA-N	No	-0.1	46.042	0
175	acetate			C2H3O2-	CC(=O)[O-]	QTBSBXVTEAMEQO-UHFFFAOYSA-M	No	0.4	59.013	-1
1150	tryptamine	C00398	HMDB0000303	C10H12N2	C1=CC=C2C(=C1)C(=CN2)CCN	APJYDQYYACXCRM-UHFFFAOYSA-N	No	1.6	160.1	0
264	butyric acid	C00246	HMDB0000039	C4H8O2	CCCC(=O)O	FERIUCNNQQJTOY-UHFFFAOYSA-N	No	0.8	88.052	0
1032	propionic acid	"C00163;D02310"	HMDB0000237	C3H6O2	CCC(=O)O	XBDQKXXYIPTUBI-UHFFFAOYSA-N	No	0.3	74.037	0
586	creatine	C00300	HMDB0000064	C4H9N3O2	CN(CC(=O)O)C(=N)N	CVSVTCORWBXHQV-UHFFFAOYSA-N	No	-1.2	131.069	0
9750	L-citrulline	"C00327;D07706"	HMDB0000904	C6H13N3O3	C(CC(C(=O)O)N)CNC(=O)N	RHGKLRLOHDJJDR-BYPYZUCNSA-N	No	-4.3	175.096	0
602	DL-ALANINE	C01401	HMDB0062251	C3H7NO2	CC(C(=O)O)N	QNAYBMKLOCPYGJ-UHFFFAOYSA-N	No	-3	89.048	0
1060	Pyruvic acid	C00022	HMDB0000243	C3H4O3	CC(=O)C(=O)O	LCTONWCANYUPML-UHFFFAOYSA-N	No	-0.3	88.016	0
441	3-hydroxybutyric acid		HMDB0000357	C4H8O3	CC(CC(=O)O)O	WHBMMWSBFZVSSR-UHFFFAOYSA-N	No	-0.5	104.047	0
6287	L-valine	"C00183;D00039"	HMDB0000883	C5H11NO2	CC(C)C(C(=O)O)N	KZSNJWFQEVHDMF-BYPYZUCNSA-N	No	-2.3	117.079	0
70	4-methyl-2-oxopentanoic acid	C00233	HMDB0000695	C6H10O3	CC(C)CC(=O)C(=O)O	BKAJNAXTPSGJCU-UHFFFAOYSA-N	No	0.9	130.063	0
6106	L-leucine	"C00123;D00030"	"HMDB0000687;HMDB0062203"	C6H13NO2	CC(C)CC(C(=O)O)N	ROHFNLRQFUQHCH-YFKPBYRVSA-N	No	-1.5	131.095	0
753	glycerol	"C00116;D00028"	HMDB0000131	C3H8O3	C(C(CO)O)O	PEDCQBHIVMGVHV-UHFFFAOYSA-N	No	-1.8	92.047	0
614	DL-Proline	C16435		C5H9NO2	C1CC(NC1)C(=O)O	ONIBWKKTOPOVIA-UHFFFAOYSA-N	No	-2.5	115.063	0
6306	l-isoleucine	"C00407;D00065"	"HMDB0000172;HMDB0033923"	C6H13NO2	CCC(C)C(C(=O)O)N	AGPKZVBTJJNPAG-WHFBIAKZSA-N	No	-1.7	131.095	0
750	glycine	"C00037;D00011"	HMDB0000123	C2H5NO2	C(C(=O)O)N	DHMQDGOQFOQNFH-UHFFFAOYSA-N	No	-3.2	75.032	0
2901	cycloleucine	C03969	HMDB0062225	C6H11NO2	C1CCC(C1)(C(=O)O)N	NILQLFBWTXNUOE-UHFFFAOYSA-N	No	-2.6	129.079	0
752	DL-Glyceric acid			C3H6O4	C(C(C(=O)O)O)O	RBNPOMFGQQGHHO-UHFFFAOYSA-N	No	-1.5	106.027	0
849	piperidine-2-carboxylic acid		"HMDB0000070;HMDB0062767"	C6H11NO2	C1CCNC(C1)C(=O)O	HXEACLLIILLPRG-UHFFFAOYSA-N	No	-2.3	129.079	0
5951	L-serine	"C00065;D00016"	"HMDB0000187;HMDB0062263"	C3H7NO3	C(C(C(=O)O)N)O	MTCFGRXMJLQNBG-REOHCLBHSA-N	No	-3.1	105.043	0
6288	L-threonine	"C00188;D00041"	HMDB0000167	C4H9NO3	CC(C(C(=O)O)N)O	AYFVYJQAPQTCCC-GBXIJSLDSA-N	No	-2.9	119.058	0
239	beta-alanine	"C00099;D07561"	HMDB0000056	C3H7NO2	C(CN)C(=O)O	UCMIRNVEIXFBKS-UHFFFAOYSA-N	No	-3	89.048	0
100714	Aminomalonic acid	C00872	HMDB0001147	C3H5NO4	C(C(=O)O)(C(=O)O)N	JINBYESILADKFW-UHFFFAOYSA-N	No	-3.6	119.022	0
525	malic acid	"C00711;C03668;D04843"	HMDB0000744	C4H6O5	C(C(C(=O)O)O)C(=O)O	BJEPYKJPYRNKOW-UHFFFAOYSA-N	No	-1.3	134.022	0
14851181	55327-87-2			C5H7NO5	CC(=O)NC(C(=O)O)C(=O)O	JFTHBDBUVHRREF-UHFFFAOYSA-N	No	-1.1	161.032	0
876	DL-METHIONINE	"C01733;D04983"	HMDB0033951	C5H11NO2S	CSCCC(C(=O)O)N	FFEARJCKVFRZRR-UHFFFAOYSA-N	No	-1.9	149.051	0
5960	L-aspartic acid	"C00049;D00013"	HMDB0000191	C4H7NO4	C(C(C(=O)O)N)C(=O)O	CKLJMWTZIZZHCS-REOHCLBHSA-N	No	-2.8	133.038	0
825	4-hydroxypyrrolidine-2-carboxylic acid			C5H9NO3	C1C(CNC1C(=O)O)O	PMMYEEVYMWASQN-UHFFFAOYSA-N	No	-3.3	131.058	0
588	creatinine	"C00791;D03600"	HMDB0000562	C4H7N3O	CN1CC(=O)N=C1N	DDRJAANPRJIHGJ-UHFFFAOYSA-N	No	-1.8	113.059	0
594	DL-Cysteine	C00736		C3H7NO2S	C(C(C(=O)O)N)S	XUJNEKJLAYXESH-UHFFFAOYSA-N	No	-2.5	121.02	0
2781043	Erythronic acid	C21593	HMDB0000613	C4H8O5	C(C(C(C(=O)O)O)O)O	JPIJQSOTBSSVTP-PWNYCUMCSA-N	No	-2.1	136.037	0
439535	2,3,4-trihydroxybutanoic acid			C4H8O5	C(C(C(C(=O)O)O)O)O	JPIJQSOTBSSVTP-UHFFFAOYSA-N	No	-2.1	136.037	0
6140	L-phenylalanine	"C00079;D00021"	HMDB0000159	C9H11NO2	C1=CC=C(C=C1)CC(C(=O)O)N	COLNVLDHVKWLRT-QMMMGPOBSA-N	No	-1.5	165.079	0
611	DL-Glutamic acid	"C00302;D04341"	HMDB0060475	C5H9NO4	C(CC(=O)O)C(C(=O)O)N	WHUUTDBJXJRKMK-UHFFFAOYSA-N	No	-3.7	147.053	0
51	2-ketoglutaric acid	C00026	HMDB0000208	C5H6O5	C(CC(=O)O)C(=O)C(=O)O	KPGXRSRHYNQIFN-UHFFFAOYSA-N	No	-0.9	146.022	0
6267	L-asparagine	C00152	HMDB0000168	C4H8N2O3	C(C(C(=O)O)N)C(=O)N	DCXYFEDJOCDNAF-REOHCLBHSA-N	No	-3.4	132.053	0
469	2-Aminohexanedioic acid		HMDB0000510	C6H11NO4	C(CC(C(=O)O)N)CC(=O)O	OYIFNHCXNCRBQI-UHFFFAOYSA-N	No	-3.1	161.069	0
135191	D-Xylose	"C00181;D06346"	"HMDB0000098;HMDB0060254"	C5H10O5	C1C(C(C(C(O1)O)O)O)O	SRBFZHDQGSBBOR-IOVATXLUSA-N	No	-2.5	150.053	0
439195	L-Arabinopyranose	C00259	HMDB0000646	C5H10O5	C1C(C(C(C(O1)O)O)O)O	SRBFZHDQGSBBOR-HWQSCIPKSA-N	No	-2.5	150.053	0
10975657	D-Ribopyranose	C21057		C5H10O5	C1C(C(C(C(O1)O)O)O)O	SRBFZHDQGSBBOR-SOOFDHNKSA-N	No	-2.5	150.053	0
439162	sn-Glycerol 3-phosphate	C00093	HMDB0000126	C3H9O6P	C(C(COP(=O)(O)O)O)O	AWUCVROLDVIAJX-GSVOUGTGSA-N	No	-2.9	172.014	0
5961	L-glutamine	"C00064;D00015"	HMDB0000641	C5H10N2O3	C(CC(=O)N)C(C(=O)O)N	ZDXPYRJPNDTMRX-VKHMYHEASA-N	No	-3.1	146.069	0
135398638	hypoxanthine	C00262	HMDB0000157	C5H4N4O	C1=NC2=C(N1)C(=O)NC=N2	FDGQSTZJBFJUBT-UHFFFAOYSA-N	No	-0.5	136.039	0
64969	3-Methyl-L-histidine	C01152	HMDB0000479	C7H11N3O2	CN1C=NC=C1CC(C(=O)O)N	JDHILDINMRGULE-LURJTMIESA-N	No	-3.3	169.085	0
6262	L-ornithine	"C00077;D08302"	HMDB0000214	C5H12N2O2	C(CC(C(=O)O)N)CN	AHLPHDHHMVZTML-BYPYZUCNSA-N	No	-4.4	132.09	0
6274	L-histidine	"C00135;D00032"	HMDB0000177	C6H9N3O2	C1=C(NC=N1)CC(C(=O)O)N	HNDVDQJCIGZPNO-YFKPBYRVSA-N	No	-3.2	155.069	0
5962	L-lysine	"C00047;D02304"	"HMDB0000182;HMDB0003405"	C6H14N2O2	C(CCN)CC(C(=O)O)N	KDXKERNSBIXSRK-YFKPBYRVSA-N	No	-3	146.106	0
6057	L-tyrosine	"C00082;D00022"	HMDB0000158	C9H11NO3	C1=CC(=CC=C1CC(C(=O)O)N)O	OUYCCCASQSFEME-QMMMGPOBSA-N	No	-2.3	181.074	0
2723872	D-Fructopyranose	C05003		C6H12O6	C1C(C(C(C(O1)(CO)O)O)O)O	LKDRXBCSQODPBY-VRPWFDPXSA-N	No	-2.8	180.063	0
18950	D-Mannose	C00159	HMDB0000169	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-QTVWNMPRSA-N	No	-2.6	180.063	0
892	inositol	"C00137;C06151;C06152;C06153;D08079;C19891"	"HMDB0000211;HMDB0006088;HMDB0034220;HMDB0062138;HMDB0240207;HMDB0240208;HMDB0240209;HMDB0240210;HMDB0240211"	C6H12O6	C1(C(C(C(C(C1O)O)O)O)O)O	CDAISMWEOUEBRE-UHFFFAOYSA-N	No	-3.7	180.063	0
1175	uric acid	C00366	HMDB0000289	C5H4N4O3	C12=C(NC(=O)N1)NC(=O)NC2=O	LEHOTFFKMJEONL-UHFFFAOYSA-N	No	-1.9	168.028	0
6305	L-tryptophan	"C00078;D00020"	HMDB0000929	C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	QIVBCDIJIAJPQS-VIFPVBQESA-N	No	-1.1	204.09	0
15047	PSEUDOURIDINE	C02067	HMDB0000767	C9H12N2O6	C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O	PTJWIQPHWPFNBW-GBNDHIKLSA-N	No	-2.8	244.07	0
294	cellobiose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-UHFFFAOYSA-N	No	-4.7	342.116	0
2116	VITAMIN E	D02332		C29H50O2	CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	GVJHHUAWPYXKBD-UHFFFAOYSA-N	No	10.7	430.381	0
5997	cholesterol	"C00187;D00040"	HMDB0000067	C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	HVYWMOMLDIMFJA-DPAQBDIFSA-N	No	8.7	386.355	0
3240	Dihydrocholesterol			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-UHFFFAOYSA-N	No	9.4	388.371	0
119	4-aminobutyric acid	"C00334;D00058"	HMDB0000112	C4H9NO2	C(CC(=O)O)CN	BTCSSZJGUNDROE-UHFFFAOYSA-N	No	-3.2	103.063	0
778	DL-Homocysteine	C05330	HMDB0000742	C4H9NO2S	C(CS)C(C(=O)O)N	FFFHZYDWPBMWHY-UHFFFAOYSA-N	No	-3.4	135.035	0
207	allysine		HMDB0001263	C6H11NO3	C(CC=O)CC(C(=O)O)N	GFXYTQPNNXGICT-UHFFFAOYSA-N	No	-3.2	145.074	0
288	DL-Carnitine			C7H15NO3	C[N+](C)(C)CC(CC(=O)[O-])O	PHIQHXFUZVPYII-UHFFFAOYSA-N	No	-0.2	161.105	0
90638	N-Methyl-L-histidine	C03298		C7H11N3O2	CNC(CC1=CN=CN1)C(=O)O	CYZKJBZEIFWZSR-LURJTMIESA-N	No	-2.7	169.085	0
499	DL-Pyroglutamic acid		"HMDB0000805;HMDB0060262"	C5H7NO3	C1CC(=O)NC1C(=O)O	ODHCTXKNWHHXJC-UHFFFAOYSA-N	No	-0.8	129.043	0
439498	Cysteinylglycine	C01419	HMDB0000078	C5H10N2O3S	C(C(C(=O)NCC(=O)O)N)S	ZUKPVRWZDMRIEO-VKHMYHEASA-N	No	-3.7	178.041	0
464	Hippuric acid	C01586	"HMDB0000714;HMDB0062583"	C9H9NO3	C1=CC=C(C=C1)C(=O)NCC(=O)O	QIAFMBKCNZACKA-UHFFFAOYSA-N	No	0.3	179.058	0
899	N-Acetylhexosamine	C02711		C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-UHFFFAOYSA-N	No	-1.7	221.09	0
124886	glutathione	"C00051;C02471;D00014"	HMDB0000125	C10H17N3O6S	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N	RWSXRVCMGQZWBV-WDSKDSINSA-N	No	-4.5	307.084	0
439197	N-Acetylneuraminic Acid	C00270		C11H19NO9	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O	SQVRNKJHWKZAKO-LUWBGTNYSA-N	No	-3.5	309.106	0
962	water	"C00001;D00001"	HMDB0002111	H2O	O	XLYOFNOQVPJJNP-UHFFFAOYSA-N	No	-0.5	18.011	0
5893	NAD+	"C00003;D00002"	HMDB0000902	C21H28N7O14P2+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	BAWFJGJZGIEFAR-NNYOXOHSSA-O	No	-5.9	664.117	1
439153	NADH	C00004	HMDB0001487	C21H29N7O14P2	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O	BOPGDPNILDQYTO-NNYOXOHSSA-N	No	-5.7	665.125	0
1038	hydron	C00080	HMDB0059597	H+	[H+]	GPRLSGONYQIRFK-UHFFFAOYSA-N	No	0	1.008	1
1023	Diphosphoric acid	C00013	HMDB0000250	H4O7P2	OP(=O)(O)OP(=O)(O)O	XPPKVPWEQAFLFU-UHFFFAOYSA-N	No	-3.2	177.943	0
6083	adenosine 5'-monophosphate	"C00020;D02769"	HMDB0000045	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	UDMBCSSLTHHNCD-KQYNXXCUSA-N	No	-3.5	347.063	0
1004	Phosphoric acid	"C00009;D05467"	"HMDB0000973;HMDB0001429;HMDB0002105;HMDB0002142"	H3O4P	OP(=O)(O)O	NBIIXXVUZAFLBC-UHFFFAOYSA-N	No	-2.1	97.977	0
6022	Adenosine 5'-diphosphate	C00008	HMDB0001341	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O	XTWYTFMLZFPYCI-KQYNXXCUSA-N	No	-4.6	427.029	0
87642	coenzyme A	C00010	HMDB0001423	C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O	RGJOEKWQDUBAIZ-IBOSZNHHSA-N	No	-5.8	767.115	0
444493	acetyl-CoA	C00024	HMDB0001206	C23H38N7O17P3S	CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	ZSLZBFCDCINBPY-ZSJPKINUSA-N	No	-5.6	809.126	0
977	Oxygen	"C00007;D00003"	HMDB0001377	O2	O=O	MYMOFIZGZYHOMD-UHFFFAOYSA-N	No	-1.1	31.99	0
5886	NADP+	C00006	HMDB0000217	C21H29N7O17P3+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	XJLXINKUBYWONI-NNYOXOHSSA-O	No	-7	744.083	1
5884	NADPH	C00005		C21H30N7O17P3	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O	ACFIXJIJDZMPPO-NNYOXOHSSA-N	No	-6.8	745.091	0
5280344	coQH2	C00390	HMDB0001304	C19H28O4	CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)CCC=C(C)C	RNUCUWWMTTWKAH-JLHYYAGUSA-N	No	5.3	320.199	0
5280346	Ubiquinone-2	C00399	HMDB0006709	C19H26O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C	SQQWBSBBCSFQGC-JLHYYAGUSA-N	No	4.6	318.183	0
92133	Succinyl-coenzyme A	C00091		C25H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O	VNOYUJKHFWYWIR-ITIYDSSPSA-N	No	-6.2	867.131	0
165491	deamido-NAD+	C00857	HMDB0001179	C21H27N6O15P2+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)O	SENPVEZBRZQVST-HISDBWNOSA-O	No	-5.3	665.101	1
784	hydrogen peroxide	"C00027;D00008"	HMDB0003125	H2O2	OO	MHAJPDPJQMAIIY-UHFFFAOYSA-N	No	-0.9	34.005	0
34755	Ademetionine	C00019		C15H22N6O5S	C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	MEFKEPWMEQBLKI-AIRLBKTGSA-N	No	-2.8	398.137	0
135398619	Guanosine 5'-diphosphate	C00035	HMDB0001201	C10H15N5O11P2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N	QGWNDRXFNXRZMB-UUOKFMHZSA-N	No	-4.6	443.024	0
160717	Questin			C16H12O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC)O)O	UUNPIWCQMVNINR-UHFFFAOYSA-N	No	3	284.068	0
35319	ASPERLIN			C10H12O5	CC1C(O1)C2C(C=CC(=O)O2)OC(=O)C	SPKNARKFCOPTSY-UHFFFAOYSA-N	No	0.3	212.068	0
25245018	GA120			C19H21O4-	CC12CC=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)[O-])OC2=O	WKDIZCSRKTURDM-PKZSZHAESA-M	No	3.1	313.144	-1
73296397	SCHEMBL17462963			C28H29N3O6	CCNC(=O)NC(=O)C(C)OC(=O)C1=C2CCC(=CC3=CC(=C(C=C3)OC)OC)C2=NC4=CC=CC=C41	PHJQCMBFMOQNFF-NBVRZTHBSA-N	No	4.5	503.206	0
134815774	DP1-07			C30H33NO6	CC(C(=O)OC(C)(C)C)OC(=O)C1=C2CCCC(=CC3=CC(=C(C=C3)OC)OC)C2=NC4=CC=CC=C41	FVOLQFQHKJRSCK-CAPFRKAQSA-N	No	6.1	503.231	0
129886986	cyclohexenyl chalcone			C21H20O	C1CCC(=CC1)C2=CC=CC=C2C=CC(=O)C3=CC=CC=C3	CBFGQWCSYZWROL-UHFFFAOYSA-N	No	5.4	288.151	0
68019246	FLLL32			C28H32O6	COC1=C(C=C(C=C1)C=CC(=O)C2(CCCCC2)C(=O)C=CC3=CC(=C(C=C3)OC)OC)OC	NQDROBVIYYEMDQ-WFYKWJGLSA-N	No	5.8	464.22	0
118295624	PRN1371			C26H30Cl2N6O4	CNC1=NC=C2C=C(C(=O)N(C2=N1)CCCN3CCN(CC3)C(=O)C=C)C4=C(C(=CC(=C4Cl)OC)OC)Cl	PUIXMSRTTHLNKI-UHFFFAOYSA-N	No	3.5	560.171	0
14659	3-amino-5,5-diphenylimidazolidine-2,4-dione			C15H13N3O2	C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)N)C3=CC=CC=C3	WDASILDKNHAVRK-UHFFFAOYSA-N	No	1.6	267.101	0
67324851	TMP195			C23H19F3N4O3	CC(C)(CNC(=O)C1=CC=CC(=C1)C2=NOC(=N2)C(F)(F)F)C3=COC(=N3)C4=CC=CC=C4	QTCSXAUJBQZZSN-UHFFFAOYSA-N	No	4.9	456.141	0
67868	3-Iodobenzotrifluoride			C7H4F3I	C1=CC(=CC(=C1)I)C(F)(F)F	IGISPMBUGPHLBY-UHFFFAOYSA-N	No	3.6	271.931	0
26948	Rutamarin			C21H24O5	CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C	AWMHMGFGCLBSAY-UHFFFAOYSA-N	No	4.4	356.162	0
10300169	Asp-Glu-Val-Asp-fluoromethylketone			C19H29FN4O10	CC(C)C(C(=O)NC(CC(=O)O)C(=O)CF)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N	BXUKKEZXXKMMJT-YPIXOSSWSA-N	No	-4.5	492.187	0
101206030	Leu-Glu-His-Asp-fluoromethyl ketone			C22H33FN6O8	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)O)C(=O)CF)N	XRUZWIHBZQRENM-VGWMRTNUSA-N	No	-3.5	528.234	0
9012	Dibenzyl disulfide			C14H14S2	C1=CC=C(C=C1)CSSCC2=CC=CC=C2	GVPWHKZIJBODOX-UHFFFAOYSA-N	No	3.9	246.054	0
91477972	H-Glu-Cys(Bzl)-OH			C15H20N2O5S	C1=CC=C(C=C1)CSCC(C(=O)O)NC(=O)C(CCC(=O)O)N	FQLLAMHOMMTQJH-RYUDHWBXSA-N	No	-2	340.109	0
54726193	UNII-Y6IUM7395Q			C27H31FN4O8	CN1CCCC1C(=O)NC2=CC(=C3CC4CC5C(C(=O)C(=C(C5(C(=O)C4=C(C3=C2O)O)O)O)C(=O)N)N(C)C)F	VIWUYPVRNWIKLS-HMFHYXQTSA-N	No	1.1	558.213	0
5280372	Coniferin			C16H22O8	COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O	SFLMUHDGSQZDOW-FAOXUISGSA-N	No	-1.3	342.131	0
5319779	AC1NSYLG			C23H33NO	CCCCCC=CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	GXRKDSSARDBYHW-FPLPWBNLSA-N	No	7.3	339.256	0
68431579	tryptophan water			C11H14N2O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.O	OOHVJXASRJQRLZ-FVGYRXGTSA-N	Yes	NA	222.1	0
129703971	aspartate nitrogen			C12H15N5O12	C1C(C(=O)ON(OC1=O)OC(=O)CC(C(=O)ON2OC(=O)CC(C(=O)O2)N)N)N	OEPFLEILOGZJHB-NGJCXOISSA-N	No	-2.5	421.072	0
14287397	bisacurone			C15H24O3	CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O	QJOWFYQIUZMPRY-NEBZKDRISA-N	No	1.9	252.173	0
14287395	Bisacurone B			C15H24O3	CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O	QJOWFYQIUZMPRY-UHFFFAOYSA-N	No	1.9	252.173	0
11826875	Phenylboronic acid derivative			C23H21BN4O5S	B(C1=CC(=CC=C1)N2C(=CC(=N2)C)C(=O)NC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)N)(O)O	IATABIGBXJIAJO-UHFFFAOYSA-N	No	NA	476.133	0
76310822	alisol F			C30H48O5	CC1CC(OC2C1=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)C(C(C)(C)O)O	YNKJSQIXVXWFBK-SLGDLKFASA-N	No	3.5	488.35	0
102004739	25-Anhydroalisol F			C30H46O4	CC1CC(OC2C1=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)C(C(=C)C)O	MRBFVJVQQIVGMY-CDJAXXMBSA-N	No	4.8	470.34	0
16744283	UNII-2P987FW4E8			C19H19Br2N3O2S	C1COC2=C(C=C(C=C2C1NCCCNC3=CC(=O)C4=C(N3)C=CS4)Br)Br	NNTYBKTXMKBRFA-CQSZACIVSA-N	No	4.7	512.954	0
19001503	Tetrahydrobenzimidazole			C7H10N2	C1C=CC=C2C1NCN2	OJHWPOJTJKJBLA-UHFFFAOYSA-N	No	0.9	122.084	0
16656	2,4-DIMETHYLHEPTANE			C9H20	CCCC(C)CC(C)C	AUKVIBNBLXQNIZ-UHFFFAOYSA-N	No	4.5	128.157	0
136810	1,3-Di-tert-butylbenzene			C14H22	CC(C)(C)C1=CC(=CC=C1)C(C)(C)C	ILNDSSCEZZFNGE-UHFFFAOYSA-N	No	5.8	190.172	0
17835	4-METHYLDECANE			C11H24	CCCCCCC(C)CCC	DVWZNKLWPILULD-UHFFFAOYSA-N	No	5.9	156.188	0
12663939	2,3-QUINOLINEDIAMINE			C9H9N3	C1=CC=C2C(=C1)C=C(C(=N2)N)N	MAROONSWSSXHPU-UHFFFAOYSA-N	No	1.2	159.08	0
42607978	Coccinoside A			C23H24O12	CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O	DUHPJKZNQNDQMP-QBTFZUBUSA-N	No	0.3	492.127	0
102108	Cobalt selenide			CoSe	[Co]=[Se]	QVYIMIJFGKEJDW-UHFFFAOYSA-N	No	NA	138.85	0
71728352	Thr-Ala-Ala			C10H19N3O5	CC(C(C(=O)NC(C)C(=O)NC(C)C(=O)O)N)O	IGROJMCBGRFRGI-YTLHQDLWSA-N	No	-4.3	261.132	0
405242	NAPHMETHONIUM			C38H50N4O4+2	CC(C)(CN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN4C(=O)C5=CC=CC=C5C4=O	JUFKZJDUYOXXML-UHFFFAOYSA-N	No	5.9	626.383	2
10104167	iperoxo			C10H17N2O2+	C[N+](C)(C)CC#CCOC1=NOCC1	WXXOCGISBCTWPW-UHFFFAOYSA-N	No	0.3	197.129	1
10174453	CHEMBL217803			C9H15N2O14P3S	C1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	KHYOUGAATNYCAZ-XVFCMESISA-N	No	-5.2	499.946	0
5487766	Persicarin			C16H12O10S	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O	CZFNXFXZXWDYMZ-UHFFFAOYSA-N	No	1.9	396.015	0
90657190	DCA-S			C19H17O6-	COC1=CC(=CC(=C1[O-])C=CC2=CC(=C(C=C2)O)OC)C=CC(=O)O	SLIMCXCSQXYCGL-JENUQAQBSA-M	No	4	341.103	-1
90489019	NBOH-2C-CN hydrochloride			C18H21ClN2O3	COC1=CC(=C(C=C1C#N)OC)CCNCC2=CC=CC=C2O.Cl	JQVAEIIIMVMJBO-UHFFFAOYSA-N	Yes	NA	348.124	0
137332251	N-(2-hydroxybenzyl)-2,5-dimethoxy-4-cyanophenylethylamine			C18H20N2O3	COC1=C(C=CC(=C1)C(CNCC2=CC=CC=C2O)OC)C#N	LVDNKVXOQKABDA-UHFFFAOYSA-N	No	2.6	312.147	0
56835120	maplexin D			C20H20O13	C1C(C(C(C(O1)CO)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O	MAAFPSYEXHLRIU-LTCOOKNTSA-N	No	-0.3	468.09	0
56835121	maplexin E			C27H24O17	C1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	BPVTXEMSGYROPO-PLXZFBFJSA-N	No	0.9	620.101	0
7010534	H-LEU-ILE-OH			C12H24N2O3	CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)N	AZLASBBHHSLQDB-GUBZILKMSA-N	No	-1.6	244.179	0
71749556	Isoferulic Acid 3-O-Sulfate			C10H10O7S	COC1=C(C=C(C=C1)C=CC(=O)O)OS(=O)(=O)O	DCMKMHVTKFJMAU-HWKANZROSA-N	No	0.9	274.015	0
1886	7-Deacetyl-7-oxogedunin			C26H30O6	CC1(C2CC(=O)C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C	PMISPNORJONCHB-UHFFFAOYSA-N	No	3.3	438.204	0
46224516	UNC0638			C30H47N5O2	CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)C5CCCCC5	QOECJCJVIMVJGX-UHFFFAOYSA-N	No	6.3	509.373	0
56845257	Squalene-2,3-diol			C30H52O2	CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC(C(C)(C)O)O)C)C)C	GRPNWQFOKYUABH-BANQPHDMSA-N	No	9.3	444.397	0
10251759	Rhodiooctanoside			C19H36O10	CCCCCCCCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O	IBSNNVHJJNLMJW-UUOPEYFDSA-N	No	-0.7	424.231	0
54008536	ethyl fructofuranoside			C8H16O6	CCOC1(C(C(C(O1)CO)O)O)CO	KQQFKZUGBOQKLW-HBFKVTOISA-N	No	-1.2	208.095	0
5366021	Dihydrosqualene			C30H52	CC(C)CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C	GRLXJCXKCQTPKQ-AAJYLUCBSA-N	No	12	412.407	0
102892	Gancidin W			C11H18N2O2	CC(C)CC1C(=O)N2CCCC2C(=O)N1	SZJNCZMRZAUNQT-UHFFFAOYSA-N	No	1.1	210.137	0
5281601	5128-44-9			C17H14O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O	LZERJKGWTQYMBB-UHFFFAOYSA-N	No	2.4	298.084	0
92231	Spathulenol			C15H24O	CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C	FRMCCTDTYSRUBE-BGPZULBFSA-N	No	3.1	220.183	0
10887844	allyl methyl sulfoxide			C4H8OS	CS(=O)CC=C	JWWFEYMQBBFIRT-UHFFFAOYSA-N	No	0.1	104.03	0
442879	Hinokinin			C20H18O6	C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5	DDWGQGZPYDSYEL-LSDHHAIUSA-N	No	3.7	354.11	0
45357582	AC-786			C13H21NO2S	CCCCC(C)C1(C(=O)CC(=S)NC1=O)CC	IQMBHMRYZAHIPA-UHFFFAOYSA-N	No	3.5	255.129	0
492233	Enfumafungin			C38H60O12	CC(C)C(C)C1(CCC2(C3CCC4C5(COC(C4(C3=CCC2(C1C(=O)O)C)CC(C5OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)O)C)C)C	IAOFPTKYKOAKGZ-GKNNDAQOSA-N	No	4	708.408	0
21964096	5-bromo-2-methylpyridin-3-amine			C6H7BrN2	CC1=NC=C(C=C1N)Br	CBAXYISWNGGXOZ-UHFFFAOYSA-N	No	1.3	185.979	0
12403	HENEICOSANE			C21H44	CCCCCCCCCCCCCCCCCCCCC	FNAZRRHPUDJQCJ-UHFFFAOYSA-N	No	11	296.344	0
443024	Acanthoside B			C28H36O13	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC	WEKCEGQSIIQPAQ-IRBNZIFYSA-N	No	0.4	580.216	0
118323590	UNII-JM8C1SFX0U			C26H23BrFN7O3	CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4CC(CC4C(=O)NC5=NC(=CC=C5)Br)F	PIBARDGJJAGJAJ-NQIIRXRSSA-N	No	3.3	579.103	0
10197775	phosphcreatine			C3H9N3O2P+	CN(C[P+](=O)O)C(=N)N	OHMGQIQYQFPHIQ-UHFFFAOYSA-O	No	-1.7	150.043	1
77843968	ASP2397			C40H59AlN10O13	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])CC2=CC=CC=C2.[Al+3]	NRHTWBFQTMOOKS-FELWXBABSA-N	Yes	NA	914.408	0
129630222	12-octadecadienoic acid			C18H32O2	CCCCCC=CCCCCCCC=CCCC(=O)O	WAYIYZIBVLSLDS-HHFIESAYSA-N	No	6.5	280.24	0
91824766	Murepavadin			C73H112N22O16	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CC4=CNC5=CC=CC=C54)C(C)O)CO)C)CCN)CCN)CC6=CNC7=CC=CC=C76)CCN)CCN)CCCN)CCN	RIDRXGOBXZLKHZ-NZUANIILSA-N	No	-4.1	1552.863	0
135926572	betaxanthin			C18H18N2O6-2	COC1=C(C=CC(=C1)CCN=CC=C2CC(NC(=C2)C(=O)[O-])C(=O)[O-])O	SBHOSQZNRDXQAX-RSCAPTSMSA-L	No	2.7	358.116	-2
518975	Cadina-1(10),6,8-triene			C15H22	CC1CCC2=C(C=CC(=C2C1)C(C)C)C	LVIDDMJSLAVTSZ-UHFFFAOYSA-N	No	5	202.172	0
36689030	Glycyl-D-threonine			C6H12N2O4	CC(C(C(=O)O)NC(=O)CN)O	OLIFSFOFKGKIRH-WVZVXSGGSA-N	No	-4.1	176.08	0
5281698	Sexangularetin			C16H12O7	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O	AZFYHRHUTXBGJS-UHFFFAOYSA-N	No	2.5	316.058	0
129777874	Au-Fe2O3			AuFe2O3	O=[Fe]O[Fe]=O.[Au]	WTHNMJAZVCWJTQ-UHFFFAOYSA-N	Yes	NA	356.821	0
20524062	Naphthalene Formaldehyde			C11H10O	C=O.C1=CC=C2C=CC=CC2=C1	CBYZIWCZNMOEAV-UHFFFAOYSA-N	Yes	NA	158.073	0
52914613	SCHEMBL1651393			C17H14O2S	COC1=CC(=CC(=C1)O)C=CC2=CC3=CC=CC=C3S2	ULFNLKVFEBEZMI-VOTSOKGWSA-N	No	4.9	282.071	0
13363033	Haloxyfop-P-methyl			C16H13ClF3NO4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	MFSWTRQUCLNFOM-SECBINFHSA-N	No	4.5	375.049	0
29918864	3-Hydroxy Loratadine			C22H23ClN2O3	CCOC(=O)N1CCC(=C2C3=C(CCC4=CC(=CN=C42)O)C=C(C=C3)Cl)CC1	KCVVQHZYLIQAEG-UHFFFAOYSA-N	No	4.8	398.14	0
102034873	Shahidine			C18H17NO2	COC1=CC=C(C=C1)C2CN=C(O2)C=CC3=CC=CC=C3	JWIXCXBFPMKPIN-CRVDFBCUSA-N	No	3.4	279.126	0
11207320	Olefin Analogue 24			C15H19NO2	C1CCC(=CCNCC2=CC3=C(C=C2)OCO3)C1	ZBUMSDQYAGLDLG-UHFFFAOYSA-N	No	2.8	245.142	0
16759351	5-HETrE			C20H34O3	CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O	LSADDRSUZRRBAN-SRMUOKRHSA-N	No	5.9	322.251	0
24778770	PC(16:1(9Z)/2:0)			C26H50NO8P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	QALLXIUHRUVULB-OKFWSBNLSA-N	No	5.2	535.327	0
77116	N-(Hydroxymethyl)nicotinamide			C7H8N2O2	C1=CC(=CN=C1)C(=O)NCO	JRFKIOFLCXKVOT-UHFFFAOYSA-N	No	-0.6	152.059	0
12991068	6-hydroxysphingosine			C18H37NO3	CCCCCCCCCCCCC(C=CC(C(CO)N)O)O	LUZYTSCABOWJAC-HLJNGVMWSA-N	No	3.8	315.277	0
5225199	2-hydroxyicosanoic acid			C20H40O3	CCCCCCCCCCCCCCCCCCC(C(=O)O)O	CPLYLXYEVLGWFJ-UHFFFAOYSA-N	No	8.5	328.298	0
14961184	56255-31-3			C19H37NO3	CCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O	NRBFOSKZAWRBJI-KRWDZBQOSA-N	No	6.9	327.277	0
24779549	PG(12:0/12:0)			C30H59O10P	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC	LHCZDUCPSRJDJT-WUFINQPMSA-N	No	7.8	610.385	0
443437	N-heptanoyl-L-homoserine lactone			C11H19NO3	CCCCCCC(=O)NC1CCOC1=O	FTMZLSDESAOPSZ-VIFPVBQESA-N	No	2.1	213.136	0
12149511	Prostaglandin A1 ethyl ester			C22H36O4	CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)OCC)O	STQVEMJKKQYNQQ-LTGPBHORSA-N	No	5.1	364.261	0
11609787	N-hexadecanoyl-L-Homoserine lactone			C20H37NO3	CCCCCCCCCCCCCCCC(=O)NC1CCOC1=O	QJIXVOQAEZMUIH-SFHVURJKSA-N	No	7	339.277	0
52928334	PI(16:0/16:1(9Z))			C41H77O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCC	QAWXBJDYTIBLRK-JEHNQGNYSA-N	No	9.3	808.51	0
75232	Propyl palmitate			C19H38O2	CCCCCCCCCCCCCCCC(=O)OCCC	BEKZXQKGTDVSKX-UHFFFAOYSA-N	No	8.3	298.287	0
77190	Propyl stearate			C21H42O2	CCCCCCCCCCCCCCCCCC(=O)OCCC	BTAXGNQLYFDKEF-UHFFFAOYSA-N	No	9.4	326.318	0
5708385	57404-76-9			C7H15BO2	B(C=CCCCCC)(O)O	LDTJUGVTOZBIBN-VOTSOKGWSA-N	No	NA	142.117	0
4715227	5-(4-bromophenyl)-1-(2-ethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid			C20H18BrNO2	CCC1=CC=CC=C1N2C(=C(C=C2C3=CC=C(C=C3)Br)C(=O)O)C	FUSCWNFKXHSPQW-UHFFFAOYSA-N	No	5.4	383.052	0
5812232	(2E)-4-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid			C14H14N2O3S	CC1CCC2=C(C1)C(=C(S2)NC(=O)C=CC(=O)O)C#N	XMDWZNAVROTHED-SNAWJCMRSA-N	No	2.6	290.073	0
6433517	Dikar			C26H36MnN6O6S8Zn	CC=CC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)CCC(C)C)[N+](=O)[O-].C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].[Mn+2].[Zn+2]	STYOHENZQDZTBJ-VSJPESBJSA-J	Yes	NA	902.913	0
134828251	CORIN			C26H28N4O2	C1C(C1N)C2=CC=C(C=C2)NC(=O)CCCC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N	TYTLARZOLKJSJU-JTHBVZDNSA-N	No	2.8	428.221	0
135602046	Dihydroxypyrimidine, 7			C13H12FN3O3	CC1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F	QUOVSBFFBCDNHK-UHFFFAOYSA-N	No	0.8	277.086	0
135959495	MES-4			C27H27Br3N6O3	C1=C[N+](=CC=C1C=NO)CC2=CC(=CC(=C2)C[N+]3=CC=C(C=C3)C=NO)C[N+]4=CC=C(C=C4)C=NO.[Br-].[Br-].[Br-]	AMRDEYWPBAXPPB-UHFFFAOYSA-N	Yes	NA	721.967	0
10893644	Membrin			C21H24O5	COC1=CC=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC	FWTALZLMJZBGTE-ZCLUNYJNSA-N	No	3	356.162	0
132582196	SPD-2			C32H22O8S	CC(C1=CC2=C(C=C1)OC3=CC=CC=C3C2=O)(C(=O)O)SC(C)(C4=CC5=C(C=C4)OC6=CC=CC=C6C5=O)C(=O)O	INYONTOLTOJDPK-UHFFFAOYSA-N	No	5.9	566.104	0
11537494	(+/-)-10-HDoHE			C22H32O3	CCC=CCC=CCC=CC=CC(CC=CCC=CCCC(=O)O)O	DDCYKEYDTGCKAS-SKSHMZPZSA-N	No	5.1	344.235	0
11559259	13-HDoHE			C22H32O3	CCC=CCC=CC=CC(CC=CCC=CCC=CCCC(=O)O)O	SEVOKGDVLLIUMT-SKSHMZPZSA-N	No	5.1	344.235	0
16061143	20-HDOHE			C22H32O3	CCC(C=CC=CCC=CCC=CCC=CCC=CCCC(=O)O)O	YUZXOJOCNGKDNI-LFVREGEGSA-N	No	5.1	344.235	0
6437084	15-Hpete		HMDB0062688	C20H32O4	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OO	BFWYTORDSFIVKP-USWFWKISSA-N	No	5.1	336.23	0
16061060	alpha-9(10)-EpODE		HMDB0010220	C18H30O3	CCC=CCC=CCC1C(O1)CCCCCCCC(=O)O	JTEGNNHWOIJBJZ-ZJSQCTGTSA-N	No	4.9	294.219	0
5280720	13(S)-HPODE	C04717	HMDB0003871	C18H32O4	CCCCCC(C=CC=CCCCCCCCC(=O)O)OO	JDSRHVWSAMTSSN-IRQZEAMPSA-N	No	5.4	312.23	0
5280701	15-Kete	C04577	HMDB0010210	C20H30O3	CCCCCC(=O)C=CC=CCC=CCC=CCCCC(=O)O	YGJTUEISKATQSM-USWFWKISSA-N	No	5	318.219	0
16061088	14,15-EpETE		HMDB0010205	C20H30O3	CCC=CCC1C(O1)CC=CCC=CCC=CCCCC(=O)O	RGZIXZYRGZWDMI-QXBXTPPVSA-N	No	4.7	318.219	0
5282856	9-Hpode			C18H32O4	CCCCCC=CC=CC(CCCCCCCC(=O)O)OO	JGUNZIWGNMQSBM-SIGMCMEVSA-N	No	5.4	312.23	0
5283154	8(S)-HETE	C14776	HMDB0004679	C20H32O3	CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O	NLUNAYAEIJYXRB-VYOQERLCSA-N	No	5.2	320.235	0
1415	omega-9 Hpaa			C20H32O4	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO	ZIOZYRSDNLNNNJ-UHFFFAOYSA-N	No	5.2	336.23	0
44322431	15-Hetre			C20H34O3	CCCCCC(C=CC=CCC=CCCCCCCC(=O)O)O	IUKXMNDGTWTNTP-RHDCIPCHSA-N	No	5.7	322.251	0
5283162	12-oxo-ETE	C14807	HMDB0013633	C20H30O3	CCCCCC=CCC(=O)C=CC=CCC=CCCCC(=O)O	GURBRQGDZZKITB-VXBMJZGYSA-N	No	5.1	318.219	0
14123398	9-HETE			C20H32O3	CCCCCC=CCC=CCC(C=CC=CCCCC(=O)O)O	KATOYYZUTNAWSA-OIZRIKEUSA-N	No	5.2	320.235	0
11631565	19(20)-EpDPE		HMDB0013620	C22H32O3	CCC1C(O1)CC=CCC=CCC=CCC=CCC=CCCC(=O)O	OSXOPUBJJDUAOJ-MBYQGORISA-N	No	5.4	344.235	0
1416	9-Undecenoic acid, 11-(3-pentyl-2-oxiranyl)-			C18H32O3	CCCCCC1C(O1)CC=CCCCCCCCC(=O)O	CCPPLLJZDQAOHD-UHFFFAOYSA-N	No	5.6	296.235	0
1431	81276-03-1			C20H32O3	CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O	JBSCUHKPLGKXKH-UHFFFAOYSA-N	No	5.3	320.235	0
14392758	16(17)-EpDPE		HMDB0013621	C22H32O3	CCC=CCC1C(O1)CC=CCC=CCC=CCC=CCCC(=O)O	BCTXZWCPBLWCRV-ZYADFMMDSA-N	No	5.3	344.235	0
5316080	9R,10S-EpOME	C14825		C18H32O3	CCCCCC=CCC1C(O1)CCCCCCCC(=O)O	FBUKMFOXMZRGRB-SQGUUQMOSA-N	No	5.6	296.235	0
5283171	5-Hpete		HMDB0011135	C20H32O4	CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO	JNUUNUQHXIOFDA-XTDASVJISA-N	No	5.3	336.23	0
5283159	5-Oxo-ETE	C14732	HMDB0010217	C20H30O3	CCCCCC=CCC=CCC=CC=CC(=O)CCCC(=O)O	MEASLHGILYBXFO-XTDASVJISA-N	No	5.1	318.219	0
5353364	8,9-epoxyeicosatrienoic acid			C20H32O3	CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O	DBWQSCSXHFNTMO-QPZDSRGTSA-N	No	5.4	320.235	0
5283119	PGE2-EA			C22H37NO5	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)NCCO)O)O	GKKWUSPPIQURFM-IGDGGSTLSA-N	No	1.9	395.267	0
5281969	Anandamide	C11695	HMDB0004080	C22H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	LGEQQWMQCRIYKG-DOFZRALJSA-N	No	5.4	347.282	0
4671	Palmitoylethanolamide	"C16512;D08328"	HMDB0002100	C18H37NO2	CCCCCCCCCCCCCCCC(=O)NCCO	HXYVTAGFYLMHSO-UHFFFAOYSA-N	No	6.2	299.282	0
27902	N-(2-Hydroxyethyl)octadecanamide		HMDB0013078	C20H41NO2	CCCCCCCCCCCCCCCCCC(=O)NCCO	OTGQIQQTPXJQRG-UHFFFAOYSA-N	No	7.3	327.314	0
5283120	prostamide D2		HMDB0013629	C22H37NO5	CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)NCCO)O	KEYDJKSQFDUAGF-YIRKRNQHSA-N	No	1.7	395.267	0
448653	1,2-Dioleoyl-sn-Glycero-3-Phosphocholine			C44H85NO8P+	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	SNKAWJBJQDLSFF-NVKMUCNASA-O	No	13.8	786.601	1
461207	144141-97-9	C15661		C37H43N5O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC=CC=N4	SSIBMWPFXYSVEK-CUPIEXAXSA-N	No	5	653.321	0
24778895	PC(18:1(11Z)/18:1(11Z))		HMDB0008070	C44H84NO8P	CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCC	XUCDYRWWRZBNCQ-BHOZFUPKSA-N	No	13.8	785.593	0
52923053	PC(20:0/14:1(9Z))		HMDB0008263	C42H82NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCC	HUTFJQFEXOTHFG-LLVYEJTBSA-N	No	13.6	759.578	0
52924084	PE(12:0/21:0)			C38H76NO8P	CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN	QTCFWJBZECMFRA-PSXMRANNSA-N	No	10.8	705.531	0
52922615	PC(17:2(9Z,12Z)/19:1(9Z))			C44H82NO8P	CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C	TVKORGJVTUZAER-ZAVREOAZSA-N	No	13.1	783.578	0
52923623	PC(22:4(7Z,10Z,13Z,16Z)/16:1(9Z))		HMDB0008627	C46H82NO8P	CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	STHWQCYHQJBDDB-SYONOARRSA-N	No	12.8	807.578	0
52926272	PS(P-18:0/20:4(5Z,8Z,11Z,14Z))			C44H78NO9P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	SLORVBLJZVLUCO-IRWABPSZSA-N	No	10.7	795.541	0
52923369	PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z))		HMDB0008506	C48H82NO8P	CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	BHWGKAVGUMMQIW-UVZRHDGTSA-N	No	12.5	831.578	0
24779628	3-Deoxyvitamin D3			C27H44	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CCCCC3=C)C	FXKMDILIEQILCA-VDVRBEGSSA-N	No	9.3	368.344	0
133280	Veprisinium	C10745		C18H24NO5+	CC(C)(C1CC2=C(C3=C(C(=C(C=C3)OC)OC)[N+](=C2O1)C)OC)O	JMTFDAITMMIATI-ZDUSSCGKSA-N	No	2.6	334.165	1
52926296	1-nonadecanoyl-glycero-3-phosphoserine			C25H50NO9P	CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	QZTQWDNDCFZUCX-PKTZIBPZSA-N	No	3.6	539.322	0
42607497	PI(20:4(5Z,8Z,11Z,14Z)/0:0)			C29H49O12P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	LXUGKKVCSTYZFK-YPTWYXPQSA-N	No	1.5	620.296	0
52926294	1-heneicosanoyl-glycero-3-phosphoserine			C27H54NO9P	CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	IFZCAKDVWKLKEK-RPBOFIJWSA-N	No	4.7	567.354	0
52924043	PC(17:2(9Z,12Z)/0:0)			C25H48NO7P	CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	GYPQKMKDLBCBMB-XTVBGRGASA-N	No	4.5	505.317	0
52925139	PE(20:1(11Z)/0:0)		HMDB0011512	C25H50NO7P	CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	JEAGLCKGAKACCE-OPSAWKISSA-N	No	3.6	507.332	0
5280890	AC1NQXQJ	C05963		C20H34O6	CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O	XNRNNGPBEPRNAR-VTCRGFIFSA-N	No	2.4	370.236	0
439434	(S)-3-amino-2-methylpropanoic acid	C03284	HMDB0002166	C4H9NO2	CC(CN)C(=O)O	QCHPKSFMDHPSNR-VKHMYHEASA-N	No	-2.9	103.063	0
11163	Glycylglycine	C02037	HMDB0011733	C4H8N2O3	C(C(=O)NCC(=O)O)N	YMAWOPBAYDPSLA-UHFFFAOYSA-N	No	-2.9	132.053	0
80283	1492-24-6	C02356	HMDB0000452	C4H9NO2	CCC(C(=O)O)N	QWCKQJZIFLGMSD-VKHMYHEASA-N	No	-2.5	103.063	0
3037032	4-Hydroxybutanoate			C4H7O3-	C(CC(=O)[O-])CO	SJZRECIVHVDYJC-UHFFFAOYSA-M	No	0	103.04	-1
9084	malonate			C3H2O4-2	C(C(=O)[O-])C(=O)[O-]	OFOBLEOULBTSOW-UHFFFAOYSA-L	No	0.8	101.995	-2
7420	3-Hydroxybenzoic acid	C00587	HMDB0002466	C7H6O3	C1=CC(=CC(=C1)O)C(=O)O	IJFXRHURBJZNAO-UHFFFAOYSA-N	No	1.5	138.032	0
82200	2-Hydroxyphenethyl alcohol			C8H10O2	C1=CC=C(C(=C1)CCO)O	ABFCOJLLBHXNOU-UHFFFAOYSA-N	No	1.2	138.068	0
25945	5-HYDROXYPENTANOIC ACID	C02804	HMDB0061927	C5H10O3	C(CCO)CC(=O)O	PHOJOSOUIAQEDH-UHFFFAOYSA-N	No	-0.1	118.063	0
439287	Deoxyribose 1-phosphate		HMDB0001351	C5H11O7P	C1C(C(OC1OP(=O)(O)O)CO)O	KBDKAJNTYKVSEK-PYHARJCCSA-N	No	-2.1	214.024	0
439939	(2S)-2-hydroxypentanedioic acid	C03196	HMDB0000694	C5H8O5	C(CC(=O)O)C(C(=O)O)O	HWXBTNAVRSUOJR-VKHMYHEASA-N	No	-1	148.037	0
5801	2-Aminophenol	C01987		C6H7NO	C1=CC=C(C(=C1)N)O	CDAWCLOXVUBKRW-UHFFFAOYSA-N	No	0.6	109.053	0
10349	2-Methylsuccinic acid		HMDB0001844	C5H8O4	CC(CC(=O)O)C(=O)O	WXUAQHNMJWJLTG-UHFFFAOYSA-N	No	-0.2	132.042	0
25310	L-Rhamnose	C00507	"HMDB0000174;HMDB0000849"	C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-JFNONXLTSA-N	No	-2.1	164.068	0
83697	13748-90-8		HMDB0000746	C6H12O3	CC(C)CC(C(=O)O)O	LVRFTAZAXQPQHI-YFKPBYRVSA-N	No	0.9	132.079	0
54675830	4-hydroxybenzoate			C7H5O3-	C1=CC(=CC=C1C(=O)O)[O-]	FJKROLUGYXJWQN-UHFFFAOYSA-M	No	2.5	137.024	-1
1018	picolinic acid	C10164	HMDB0002243	C6H5NO2	C1=CC=NC(=C1)C(=O)O	SIOXPEMLGUPBBT-UHFFFAOYSA-N	No	0.8	123.032	0
69241	617-57-2			C6H10O5	CC(C(=O)OC(C)C(=O)O)O	OZZQHCBFUVFZGT-UHFFFAOYSA-N	No	-0.1	162.053	0
6919	Furan-2-carboxylic acid	C01546	HMDB0000617	C5H4O3	C1=COC(=C1)C(=O)O	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	No	0.5	112.016	0
21252268	2,3-dimethyl-3-hydroxy-glutaric acid		HMDB0002025	C7H12O5	CC(C(=O)O)C(C)(CC(=O)O)O	CCFYMOIEFAALDH-UHFFFAOYSA-N	No	-0.6	176.068	0
67126	Parabanic acid		HMDB0062802	C3H2N2O3	C1(=O)C(=O)NC(=O)N1	ZFLIKDUSUDBGCD-UHFFFAOYSA-N	No	-0.9	114.007	0
72	3,4-DIHYDROXYBENZOIC ACID	C00230	HMDB0001856	C7H6O4	C1=CC(=C(C=C1C(=O)O)O)O	YQUVCSBJEUQKSH-UHFFFAOYSA-N	No	1.1	154.027	0
3469	2,5-DIHYDROXYBENZOIC ACID	C00628	HMDB0000152	C7H6O4	C1=CC(=C(C=C1O)C(=O)O)O	WXTMDXOMEHJXQO-UHFFFAOYSA-N	No	1.6	154.027	0
89394	1-Methyl-2-piperidinemethanol			C7H15NO	CN1CCCCC1CO	HXXJMMLIEYAFOZ-UHFFFAOYSA-N	No	0.5	129.115	0
643798	Citraconic acid	C02226	"HMDB0000634;HMDB0000749"	C5H6O4	CC(=CC(=O)O)C(=O)O	HNEGQIOMVPPMNR-IHWYPQMZSA-N	No	-0.1	130.027	0
80642	5-Hydroxymethyl-2-furancarboxylic acid	C20448	"HMDB0002432;HMDB0029188"	C6H6O4	C1=C(OC(=C1)C(=O)O)CO	PCSKKIUURRTAEM-UHFFFAOYSA-N	No	0	142.027	0
444266	maleic acid	C01384		C4H4O4	C(=CC(=O)O)C(=O)O	VZCYOOQTPOCHFL-UPHRSURJSA-N	No	-0.3	116.011	0
75606	N-Formylglycine			C3H5NO3	C(C(=O)O)NC=O	UGJBHEZMOKVTIM-UHFFFAOYSA-N	No	-0.9	103.027	0
67517	Furazan			C2H2N2O	C1=NON=C1	JKFAIQOWCVVSKC-UHFFFAOYSA-N	No	0.2	70.017	0
3593277	2-ketobutyrate			C4H5O3-	CCC(=O)C(=O)[O-]	TYEYBOSBBBHJIV-UHFFFAOYSA-M	No	0.8	101.024	-1
3069173	Guaiacol-alpha-glucoside			C13H18O7	COC1=CC=CC=C1OC2C(C(C(C(O2)CO)O)O)O	WBZPEZUBVIAKKS-LBELIVKGSA-N	No	-1	286.105	0
6047	levodopa	"C00355;D00059"	HMDB0000181	C9H11NO4	C1=CC(=C(C=C1CC(C(=O)O)N)O)O	WTDRDQBEARUVNC-LURJTMIESA-N	No	-2.7	197.069	0
61503	D-Lactic acid	C00256	"HMDB0000190;HMDB0001311"	C3H6O3	CC(C(=O)O)O	JVTAAEKCZFNVCJ-UWTATZPHSA-N	No	-0.7	90.032	0
6326776	(2S)-2,3-dihydroxypropanoic acid		HMDB0006372	C3H6O4	C(C(C(=O)O)O)O	RBNPOMFGQQGHHO-REOHCLBHSA-N	No	-1.5	106.027	0
10917	L-carnitine	"C00318;D02176"	"HMDB0000062;HMDB0062496"	C7H15NO3	C[N+](C)(C)CC(CC(=O)[O-])O	PHIQHXFUZVPYII-ZCFIWIBFSA-N	No	-0.2	161.105	0
774	histamine	"C00388;D08040"	"HMDB0000870;HMDB0060263"	C5H9N3	C1=C(NC=N1)CCN	NTYJJOPFIAHURM-UHFFFAOYSA-N	No	-0.7	111.08	0
135398658	folic acid	"C00504;D00070"	HMDB0000121	C19H19N7O6	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	OVBPIULPVIDEAO-LBPRGKRZSA-N	No	-1.1	441.14	0
439260	norepinephrine	"C00547;D00076"	"HMDB0000216;HMDB0037685"	C8H11NO3	C1=CC(=C(C=C1C(CN)O)O)O	SFLSHLFXELFNJZ-QMMMGPOBSA-N	No	-1.2	169.074	0
9378	2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid	C03672	HMDB0000755	C9H10O4	C1=CC(=CC=C1CC(C(=O)O)O)O	JVGVDSSUAVXRDY-UHFFFAOYSA-N	No	0.3	182.058	0
1130	thiamine	C00378	HMDB0000235	C12H17N4OS+	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO	JZRWCGZRTZMZEH-UHFFFAOYSA-N	No	1	265.112	1
187	acetylcholine	C01996	HMDB0000895	C7H16NO2+	CC(=O)OCC[N+](C)(C)C	OIPILFWXSMYKGL-UHFFFAOYSA-N	No	0.2	146.118	1
5819	L-thyroxine	"C01829;D08125"	HMDB0000248	C15H11I4NO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N	XUIIKFGFIJCVMT-LBPRGKRZSA-N	No	2.4	776.687	0
5920	liothyronine	"C02465;D08128"	HMDB0000265	C15H12I3NO4	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O	AUYYCJSJGJYCDS-LBPRGKRZSA-N	No	1.7	650.79	0
6026790	Diacylglycerol			C37H70O5	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC	YEJYLHKQOBOSCP-ISLYRVAYSA-N	No	14.2	594.522	0
446284	Eicosapentaenoic acid	"C06428;D08061"	HMDB0001999	C20H30O2	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O	JAZBEHYOTPTENJ-JLNKQSITSA-N	No	5.6	302.225	0
10786	3,4,5-trihydroxypentanal			C5H10O4	C(C=O)C(C(CO)O)O	ASJSAQIRZKANQN-UHFFFAOYSA-N	No	-2.3	134.058	0
644260	sphinganine 1-phosphate	C01120	HMDB0001383	C18H40NO5P	CCCCCCCCCCCCCCCC(C(COP(=O)(O)O)N)O	YHEDRJPUIRMZMP-ZWKOTPCHSA-N	No	2.4	381.264	0
21100	Metanephrine		HMDB0004063	C10H15NO3	CNCC(C1=CC(=C(C=C1)O)OC)O	JWJCTZKFYGDABJ-UHFFFAOYSA-N	No	-1	197.105	0
5816	epinephrine	"C00788;D00095"	HMDB0000068	C9H13NO3	CNCC(C1=CC(=C(C=C1)O)O)O	UCTWMZQNUQWSLP-VIFPVBQESA-N	No	-1.4	183.09	0
153005	Tyramine O-sulfate		HMDB0006409	C8H11NO4S	C1=CC(=CC=C1CCN)OS(=O)(=O)O	DYDUXGMDSXJQFT-UHFFFAOYSA-N	No	-2	217.041	0
439174	N-Acetyl-D-Glucosamine	C00140	HMDB0000215	C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-RTRLPJTCSA-N	No	-1.7	221.09	0
12594	Prasterone sulfate	C04555	HMDB0001032	C19H28O5S	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C	CZWCKYRVOZZJNM-USOAJAOKSA-N	No	2.8	368.166	0
187947	Dodecenol			C12H24O	CCCCCCCCCCC=CO	CQKHFONAFZDDKV-UHFFFAOYSA-N	No	5.5	184.183	0
444876	Isoleucyl-Proline			C11H20N2O3	CCC(C)C(C(=O)N1CCCC1C(=O)O)N	BBIXOODYWPFNDT-CIUDSAMLSA-N	No	-1.8	228.147	0
42608321	bacteriohopane-32,33, 34-triol-35-carbamate			C36H63NO5	CC(CCC(C(C(COC(=O)N)O)O)O)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C	IJJMTQSOTJFUOJ-VEJRBLLVSA-N	No	9.1	589.471	0
71768100	1-Palmitoyl-3-oleoyl-sn-glycerol		HMDB0056017	C37H70O5	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O	NBBXPULYBQASLG-QEJMHMKOSA-N	No	14.2	594.522	0
44260124	C20 Sphingomyelin		HMDB0012102	C43H87N2O6P	CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O	AADLTHQNYQJHQV-SVLGDMRNSA-N	No	14.4	758.63	0
52931203	N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholine		HMDB0012104	C45H89N2O6P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC=CCCCCCCCC)O	VBFKEZGCUWHGSK-ADSSWVSQSA-N	No	14.6	784.646	0
6441487	1-Stearoyl-2-linoleoylphosphatidylcholine		HMDB0008039	C44H84NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	FORFDCPQKJHEBF-VPUSDGANSA-N	No	14	785.593	0
44260132	SM(d18:0/22:0)		HMDB0012091	C45H93N2O6P	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(CCCCCCCCCCCCCCC)O	FONAXCRWZQFJHY-JCGOJSMZSA-N	No	16	788.677	0
8198	Dihexyl ether			C12H26O	CCCCCCOCCCCCC	BPIUIOXAFBGMNB-UHFFFAOYSA-N	No	4.7	186.198	0
20851	TRIOCTYLPHOSPHINE			C24H51P	CCCCCCCCP(CCCCCCCC)CCCCCCCC	RMZAYIKUYWXQPB-UHFFFAOYSA-N	No	10.2	370.373	0
24932	Palladium nitrate			N2O6Pd	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Pd+2]	GPNDARIEYHPYAY-UHFFFAOYSA-N	Yes	NA	229.879	0
73087	3-Deazaneplanocin			C12H14N4O3	C1=CN=C(C2=C1N(C=N2)C3C=C(C(C3O)O)CO)N	OMKHWTRUYNAGFG-IEBDPFPHSA-N	No	-1.7	262.107	0
72501	3-Deazaaristeromycin			C12H16N4O3	C1C(C(C(C1N2C=NC3=C2C=CN=C3N)O)O)CO	XNJHAZWZQGXOSC-IALJFVCMSA-N	No	-1	264.122	0
23190	3-DEAZAADENOSINE			C11H14N4O4	C1=CN=C(C2=C1N(C=N2)C3C(C(C(O3)CO)O)O)N	DBZQFUNLCALWDY-PNHWDRBUSA-N	No	-1.6	266.102	0
104727	ALUMINUM ION			Al+3	[Al+3]	REDXJYDRNCIFBQ-UHFFFAOYSA-N	No	NA	26.982	3
3083448	Moricizine sulfone			C22H25N3O6S	CCOC(=O)NC1=CC2=C(C=C1)S(=O)(=O)C3=CC=CC=C3N2C(=O)CCN4CCOCC4	JGBQVBXTCBGQLU-UHFFFAOYSA-N	No	1.7	459.146	0
34632	MORICIZINE HYDROCHLORIDE	D02087		C22H26ClN3O4S	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4.Cl	GAQAKFHSULJNAK-UHFFFAOYSA-N	Yes	NA	463.133	0
129829431	2-beta-d-ribofuranosyl thiazole-4-carboxamide			C9H12N2O6S	C1=C(N=CS1)C(=O)NC2(C(C(OC2O)CO)O)O	KFYKWWBLGIHSJK-GCXDCGAKSA-N	No	-1.2	276.042	0
445276	Thiazole-4-carboxamide			C4H4N2OS	C1=C(N=CS1)C(=O)N	PQQRHWFRZHFGFM-UHFFFAOYSA-N	No	0.2	128.004	0
130271	B 193			C25H32Cl2N4O	CN1C2=CC=CC=C2C3=C1C(=O)N(CC3)CCCN4CCN(CC4)C5=CC=CC=C5.Cl.Cl	BSXVJHKCRCHNJD-UHFFFAOYSA-N	Yes	NA	474.195	0
23702549	Amoxicillin sodium			C16H18N3NaO5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)[O-])C.[Na+]	BYHDFCISJXIVBV-GJUCOGTPSA-M	Yes	NA	387.086	0
129867988	delta-(5-methyl-4-imidazolon-2-yl)ornithine			C9H14N4O3	CC1=NC(=NC1=O)C(CCC(C(=O)O)N)N	RRDJEBTUFIAJLJ-GDVGLLTNSA-N	No	-4.2	226.107	0
11966095	Syringomycin			C53H85ClN14O17	CCCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)C(C(=O)O)O)C(CCl)O)O	ZQVJBRJGDVZANE-MXDMHAPNSA-N	No	-2.9	1224.591	0
34870	Amineptine	D07335		C22H27NO2	C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O	ONNOFKFOZAJDHT-UHFFFAOYSA-N	No	2.1	337.204	0
2018	actarit	D01395		C10H11NO3	CC(=O)NC1=CC=C(C=C1)CC(=O)O	MROJXXOCABQVEF-UHFFFAOYSA-N	No	0.8	193.074	0
16130938	Antide			C82H108ClN17O14	CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCNC(=O)C2=CN=CC=C2)NC(=O)C(CCCCNC(=O)C3=CN=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C	QRYFGTULTGLGHU-NBERXCRTSA-N	No	5	1589.795	0
54405	BRIMONIDINE TARTRATE	D02076		C15H16BrN5O6	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br.C(C(C(=O)O)O)(C(=O)O)O	QZHBYNSSDLTCRG-LREBCSMRSA-N	Yes	NA	441.028	0
3342	fenoprofen	"C06997;D02350"	HMDB0014713	C15H14O3	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	RDJGLLICXDHJDY-UHFFFAOYSA-N	No	3.3	242.094	0
81601	7173-54-8			C37H78ClN	CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Cl-]	SBHRWOBHKASWGU-UHFFFAOYSA-M	Yes	NA	571.582	0
9578507	selamectin	D05813		C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-XHKIUTQPSA-N	No	5.4	769.44	0
13521	3-Aminopropyltriethoxysilane			C9H23NO3Si	CCO[Si](CCCN)(OCC)OCC	WYTZZXDRDKSJID-UHFFFAOYSA-N	No	NA	221.145	0
46228506	3h-serotonin			C10H12N2O	C1=CC2=C(C=C1O)C(C=N2)CCN	OFCNTYBPPAQCRE-UHFFFAOYSA-N	No	0.1	176.095	0
23642275	AS 19			C18H25N3	CC1=C(C(=NN1C)C)C2=C3CCC(CC3=CC=C2)N(C)C	BTTOYOKCLDAHHO-HNNXBMFYSA-N	No	3.4	283.205	0
163960	Antagonist G			C49H66N12O6S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)N(C)C(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCN=C(N)N)N	CUCSSYAUKKIDJV-FAXBSAIASA-N	No	3.3	950.495	0
12682	Tetramethoxysilane			C4H12O4Si	CO[Si](OC)(OC)OC	LFQCEHFDDXELDD-UHFFFAOYSA-N	No	NA	152.05	0
6518	PENTAERYTHRITOL TETRANITRATE	D01721		C5H8N4O12	C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]	TZRXHJWUDPFEEY-UHFFFAOYSA-N	No	1.4	316.014	0
15353	PENTRINITROL	D05430		C5H9N3O10	C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O	BRBAEHHXGZRCBK-UHFFFAOYSA-N	No	0.5	271.029	0
101928237	Pentaerithrityl dinitrate			C5H12N2O8+2	C(C(CO)(CO[N+](=O)O)CO[N+](=O)O)O	REWLOULTNHRYLW-UHFFFAOYSA-N	No	-1.4	228.059	2
6451293	Pentaerythritol dinitrate			C5H10N2O8	C(C(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-])O	LHSHCLPXMPQXCS-UHFFFAOYSA-N	No	-0.5	226.044	0
150933	Pentaerythritol mononitrate			C5H11NO6	C(C(CO)(CO)CO[N+](=O)[O-])O	RHVYBZNTBGYKKV-UHFFFAOYSA-N	No	-1.4	181.059	0
108000	Ramosetron	D08466		C17H17N3O	CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4	NTHPAPBPFQJABD-LLVKDONJSA-N	No	2.2	279.137	0
107999	Ramosetron hydrochloride	D02016		C17H18ClN3O	CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl	XIXYTCLDXQRHJO-RFVHGSKJSA-N	Yes	NA	315.114	0
122307	57981-02-9			C7H5ClF5NO	C(C1=C(C(=C(C(=C1F)F)F)F)F)ON.Cl	HVMVKNXIMUCYJA-UHFFFAOYSA-N	Yes	NA	248.998	0
129629378	cis-6-Nonadienal			C9H14O	CCCC(=O)CC=CC=C	BOSWIMVIGDGZOC-WAYWQWQTSA-N	No	2.2	138.104	0
9866662	org7797			C23H31NO6	CC12CCC3C(C1CC(C2NC)O)CCC4=C3C=CC(=C4)O.C(=CC(=O)O)C(=O)O	UDCGSEPMGRJOAG-IQQQYFTASA-N	Yes	NA	417.215	0
66377	edoxudine	D03956		C11H16N2O5	CCC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O	XACKNLSZYYIACO-DJLDLDEBSA-N	No	-0.7	256.106	0
5281656	Norathyriol	C10086		C13H8O6	C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O	ZHTQCPCDXKMMLU-UHFFFAOYSA-N	No	2.1	260.032	0
44584697	2054-37-7			C21H16O10	CC(=O)OC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC(=O)C)OC(=O)C)OC(=O)C	TWKVIVQREBQLIB-UHFFFAOYSA-N	No	2	428.074	0
27857	Nitroxazepine			C18H19N3O4	CN(C)CCCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)[N+](=O)[O-]	CGYWLLGTCBIGSR-UHFFFAOYSA-N	No	2.8	341.138	0
6437087	4-Oxoisotretinoin			C20H26O3	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	GGCUJPCCTQNTJF-FAOQNJJDSA-N	No	4.8	314.188	0
62330	Sudan IV	C19520		C24H20N4O	CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O)C	RCTGMCJBQGBLKT-UHFFFAOYSA-N	No	7.1	380.164	0
5011	quipazine			C13H15N3	C1CN(CCN1)C2=NC3=CC=CC=C3C=C2	XRXDAJYKGWNHTQ-UHFFFAOYSA-N	No	1.5	213.127	0
20864	ST 91			C13H19N3	CCC1=C(C(=CC=C1)CC)NC2=NCCN2	IALHTUPVRAQZFI-UHFFFAOYSA-N	No	2.3	217.158	0
7432	3,5-Dinitrobenzoyl chloride			C7H3ClN2O5	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl	NNOHXABAQAGKRZ-UHFFFAOYSA-N	No	2.5	229.973	0
34	2-chloroethanol	C06753		C2H5ClO	C(CCl)O	SZIFAVKTNFCBPC-UHFFFAOYSA-N	No	-0.1	80.003	0
2895	cyclobenzaprine	"C06931;D07758"	HMDB0015060	C20H21N	CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	JURKNVYFZMSNLP-UHFFFAOYSA-N	No	5.2	275.167	0
9918	Norcyclobenzaprine		HMDB0060948	C19H19N	CNCCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	XECQQDXTQRYYBH-UHFFFAOYSA-N	No	4.7	261.152	0
9265	CYCLOHEPTANE			C7H14	C1CCCCCC1	DMEGYFMYUHOHGS-UHFFFAOYSA-N	No	4	98.11	0
135444627	Asoxime chloride			C14H16Cl2N4O3	C1=CC=[N+](C(=C1)C=NO)COC[N+]2=CC=C(C=C2)C(=O)N.[Cl-].[Cl-]	QELSIJXWEROXOE-UHFFFAOYSA-N	Yes	NA	358.06	0
2132	ambroxol	D07442		C13H18Br2N2O	C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O	JBDGDEWWOUBZPM-UHFFFAOYSA-N	No	2.6	377.977	0
60923	Quiflapon			C34H35ClN2O3S	CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)O	NZOONKHCNQFYCI-UHFFFAOYSA-N	No	8.2	586.206	0
7158	Fenoprop	C14532		C9H7Cl3O3	CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl	ZLSWBLPERHFHIS-UHFFFAOYSA-N	No	3.8	267.946	0
123898	1,9-dimethylmethylene blue			C18H22ClN3S	CC1=CC(=CC2=C1N=C3C(=CC(=[N+](C)C)C=C3S2)C)N(C)C.[Cl-]	JRMSLDWZFJZLAS-UHFFFAOYSA-M	Yes	NA	347.122	0
198428	PDE I			C13H13N3O5	COC1=C2C(=C3CCN(C3=C1O)C(=O)N)C=C(N2)C(=O)O	TYNSUEXNGLNQSS-UHFFFAOYSA-N	No	0.3	291.086	0
3080651	Sitrin			C17H31ClN10S	CCNC1=NC(=NC(=N1)Cl)NCC.CC(C)NC1=NC(=NC(=N1)SC)NC(C)C	BKBPZDOOPJRQCL-UHFFFAOYSA-N	Yes	NA	442.214	0
71399	Loxapine succinate	D00794		C22H24ClN3O5	CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl.C(CC(=O)O)C(=O)O	YQZBAXDVDZTKEQ-UHFFFAOYSA-N	Yes	NA	445.14	0
16135415	Ziconotide			C102H172N36O32S7	CC1C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CO)C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CCCNC(=N)N)CC(C)C)CCSC)CC4=CC=C(C=C4)O)CC(=O)O)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCCCN	BPKIMPVREBSLAJ-QTBYCLKRSA-N	No	-14	2638.102	0
11052138	10171-92-3			C8H14O4	CC(CCC(=O)OC)C(=O)OC	ZWKKRUNHAVNSFW-LURJTMIESA-N	No	0.8	174.089	0
24868172	53917-42-3			C112H165N27O36	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)N	ZYDMZKPAPSZILB-WKNDHWIVSA-N	No	-9	2465.194	0
63022	Conlumin			C41H52O4	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC	HFFGOURGAIOQBU-FOWHCLFSSA-N	Yes	NA	608.387	0
3706633	2-(phenylsulfonyl)hydrazinecarbothioamide			C7H9N3O2S2	C1=CC=C(C=C1)S(=O)(=O)NNC(=S)N	JWPWVPPTDSULMI-UHFFFAOYSA-N	No	0.4	231.014	0
6335024	Boronated porphyrin			C46H42B40N4O12	[B]1[B][B]C([B]1)[B]B(C2[B][B][B][B]2)C(=O)OCC(C3=C(C4=CC5=C(C(=C(N5)C=C6C(=C(C(=N6)C=C7C(=C(C(=N7)C=C3N4)C)CCC(=O)O)CCC(=O)O)C)C)C(COC(=O)B([B]C8[B][B][B][B]8)C9[B][B][B][B]9)OC(=O)B([B]C1[B][B][B][B]1)C1[B][B][B][B]1)C)OC(=O)B([B]C1[B][B][B][B]1)C1[B][B][B][B]1	OIXRDELXTAXGLF-UHFFFAOYSA-N	No	NA	1274.681	0
66	2,5-dichlorophenol	C06602	HMDB0041800	C6H4Cl2O	C1=CC(=C(C=C1Cl)O)Cl	RANCECPPZPIPNO-UHFFFAOYSA-N	No	3.1	161.964	0
4241719	2',7'-Bis(2-carboxyethyl)-5(6)-carboxyfluorescein			C27H20O11	C1=CC(=C(C=C1C(=O)O)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)CCC(=O)O)O)CCC(=O)O)C(=O)O	DKROGDOAOXDINY-UHFFFAOYSA-N	No	1.5	520.101	0
53229972	117464-70-7			C42H40O21	CC(=O)OCOC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=C(C=C(C=C5)C(=O)OCOC(=O)C)C(=O)O4)CCC(=O)OCOC(=O)C)OCOC(=O)C)CCC(=O)OCOC(=O)C	NTECHUXHORNEGZ-UHFFFAOYSA-N	No	4	880.206	0
11723	N,N-DIMETHYLETHYLAMINE			C4H11N	CCN(C)C	DAZXVJBJRMWXJP-UHFFFAOYSA-N	No	0.7	73.089	0
161728	Dimethylethylamine-N-oxide			C4H11NO	CC[N+](C)(C)[O-]	MECBYDXMJQGFGQ-UHFFFAOYSA-N	No	0.1	89.084	0
73152295	Ferricytochrome			C33H32FeN4O4+3	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C([N-]5)C=C1[N-]2)C)CCC(=O)O)C(=C4C)CCC(=O)O)C(=C3C=C)C)C.[Fe+5]	DIJBTMZFNNUACZ-UHFFFAOYSA-L	Yes	NA	604.177	3
439171	Cromoci			C42H52FeN8O6S2	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]	WFVBWSTZNVJEAY-UHFFFAOYSA-L	Yes	NA	884.28	0
2453	broxyquinoline	D07109		C9H5Br2NO	C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1	ZDASUJMDVPTNTF-UHFFFAOYSA-N	No	3.2	302.872	0
119070	3-Mercaptopicolinic acid			C6H5NO2S	C1=CC(=C(N=C1)C(=O)O)S	ZYFDNIOIEFZULT-UHFFFAOYSA-N	No	0.9	155.004	0
6918215	ET-18-OCH3			C27H58NO6P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC	MHFRGQHAERHWKZ-HHHXNRCGSA-N	No	7.6	523.4	0
11813424	Lewis x Trisaccharide			C20H35NO15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)O)NC(=O)C)O)O)O	HBBOZFUQJDYASD-QGTNPELVSA-N	No	-5.8	529.201	0
54676537	ACENOCOUMAROL	D07064	HMDB0015487	C19H15NO6	CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O	VABCILAOYCMVPS-UHFFFAOYSA-N	No	2.5	353.09	0
6436393	carbacyclin			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	XZFRIPGNUQRGPI-WBQKLGIQSA-N	No	3.2	350.246	0
6438884	MM-706			C21H30O3	C1CCC(CC1)C#CC2C(CC3C2CC(=CCCCC(=O)O)C3)O	IXOZOKPCBZHURA-IDCLTSITSA-N	No	4.1	330.219	0
6439314	C12-Nbd-PC			C44H76N5O11P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]	DLMNHXAJBHZYME-SEYXRHQNSA-N	No	11.3	881.528	0
24794350	d-glyceraldehyde 3-phosphate			C3H5O6P-2	C(C(C=O)O)OP(=O)([O-])[O-]	LXJXRIRHZLFYRP-VKHMYHEASA-L	No	-2.8	167.982	-2
3032	{2-[(2,6-dichlorophenyl)amino]phenyl}acetate			C14H10Cl2NO2-	C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl	DCOPUUMXTXDBNB-UHFFFAOYSA-M	No	5	294.009	-1
6763	Phenanthrene-9,10-dione	C03243		C14H8O2	C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O	YYVYAPXYZVYDHN-UHFFFAOYSA-N	No	2.5	208.052	0
123797	F8Famide			C54H76N14O10	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=CC=C4)N	HWYCFZUSOBOBIN-FPAYTFQGSA-N	No	-0.3	1080.587	0
2733928	o-Acetyl-L-carnitine hydrochloride			C9H18ClNO4	CC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]	JATPLOXBFFRHDN-DDWIOCJRSA-N	Yes	NA	239.092	0
5481990	Compound K			C38H47N5O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=C6C(=C5)C=CO6	UBUFVRJUGFJQSI-PPJSLLJVSA-N	No	3.5	653.358	0
6319	74-31-7	C14501		C18H16N2	C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3	UTGQNNCQYDRXCH-UHFFFAOYSA-N	No	5	260.131	0
11349	3-Hydroxyflavone	C01495	HMDB0031816	C15H10O3	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O	HVQAJTFOCKOKIN-UHFFFAOYSA-N	No	3.4	238.063	0
6900	Choline tartrate			C9H19NO7	C[N+](C)(C)CCO.C(C(C(=O)[O-])O)(C(=O)O)O	QWJSAWXRUVVRLH-LREBCSMRSA-M	Yes	NA	253.116	0
10404739	S-Nitroso-glutathione			C10H16N4O7S	C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(C(=O)O)N	HYHSBSXUHZOYLX-NTSWFWBYSA-N	No	-4.8	336.074	0
52922021	HMG-CoA			C27H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O	CABVTRNMFUVUDM-OAKDPYFCSA-N	No	-6.6	911.157	0
8125	1-OCTENE		HMDB0032449	C8H16	CCCCCCC=C	KWKAKUADMBZCLK-UHFFFAOYSA-N	No	4.6	112.125	0
4612	oxamniquine	"C07341;D00460"	HMDB0015228	C14H21N3O3	CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	XCGYUJZMCCFSRP-UHFFFAOYSA-N	No	2.2	279.158	0
23671932	Ipodate sodium	D01015		C12H12I3N2NaO2	CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.[Na+]	ZFHZUGUCWJVEQC-UHFFFAOYSA-M	Yes	NA	619.793	0
5241	IPODATE	C18093		C12H13I3N2O2	CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)O)I)I	YQNFBOJPTAXAKV-UHFFFAOYSA-N	No	3.3	597.811	0
45266908	Lewis Y			C26H45NO19	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)CO)O)NC(=O)C)O)O)O	SRHNADOZAAWYLV-XLMUYGLTSA-N	No	-6.9	675.259	0
5326971	globo-H			C20H35NO15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(=O)C)CO)O)O)O)O)O	MGSDFCKWGHNUSM-QVPNGJTFSA-N	No	-5.3	529.201	0
129660536	sodium bicarbonate disodium			C3H3Na3O9	C(=O)(O)[O-].C(=O)(O)[O-].C(=O)(O)[O-].[Na+].[Na+].[Na+]	PFMBRNMAXCVTIV-UHFFFAOYSA-K	Yes	NA	251.947	0
164424	AL 4114			C17H12F2N2O4	COC1=C2C(=CC(=C1)F)C3(C4=CC(=CC(=C42)OC)F)C(=O)NC(=O)N3	OVRBKKLFIRJPKY-UHFFFAOYSA-N	No	2	346.077	0
74493	D-Galactosamine hydrochloride			C6H14ClNO5	C(C(C(C(C(C=O)N)O)O)O)O.Cl	CBOJBBMQJBVCMW-NQZVPSPJSA-N	Yes	NA	215.056	0
9989226	ALUMINUM OXIDE			Al2O3	[O-2].[O-2].[O-2].[Al+3].[Al+3]	PNEYBMLMFCGWSK-UHFFFAOYSA-N	Yes	NA	101.948	0
133189	Phenylalanyl-prolyl-arginine			C20H30N6O4	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)O	NTUPOKHATNSWCY-PMPSAXMXSA-N	No	-3.8	418.233	0
121871	MEDICA 16			C20H38O4	CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O	HYSMCRNFENOHJH-UHFFFAOYSA-N	No	7	342.277	0
7272	3,6-Dimethyl-1,4-dioxane-2,5-dione			C6H8O4	CC1C(=O)OC(C(=O)O1)C	JJTUDXZGHPGLLC-UHFFFAOYSA-N	No	0.6	144.042	0
6849	1-NITRONAPHTHALENE	C14040	HMDB0062188	C10H7NO2	C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]	RJKGJBPXVHTNJL-UHFFFAOYSA-N	No	3.2	173.048	0
91760	Sulcotrione			C14H13ClO5S	CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl	PQTBTIFWAXVEPB-UHFFFAOYSA-N	No	1.5	328.017	0
13076	9,10-DIMETHYLANTHRACENE			C16H14	CC1=C2C=CC=CC2=C(C3=CC=CC=C13)C	JTGMTYWYUZDRBK-UHFFFAOYSA-N	No	5.7	206.11	0
122787	stigmastan-3-yl 2-(trimethylammonio)ethyl phosphate			C34H64NO4P	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OP(=O)([O-])OCC[N+](C)(C)C)C)C)C(C)C	NAJPJPDKEMVUIU-UHFFFAOYSA-N	No	9.6	581.457	0
10795	1,1-DIMETHOXYETHANE		HMDB0030061	C4H10O2	CC(OC)OC	SPEUIVXLLWOEMJ-UHFFFAOYSA-N	No	0.5	90.068	0
7765	Acetal		HMDB0031644	C6H14O2	CCOC(C)OCC	DHKHKXVYLBGOIT-UHFFFAOYSA-N	No	0.8	118.099	0
3000322	scopolamine		HMDB0003573	C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-USLFZFAMSA-N	No	0.9	303.147	0
135566074	OBIDOXIME CHLORIDE	D05215		C14H16Cl2N4O3	C1=C[N+](=CC=C1C=NO)COC[N+]2=CC=C(C=C2)C=NO.[Cl-].[Cl-]	ZIFJVJZWVSPZLE-UHFFFAOYSA-N	Yes	NA	358.06	0
187872	Ethylazanide			C2H6N-	CC[NH-]	CKTNHGVJKUQEBM-UHFFFAOYSA-N	No	-0.3	44.05	-1
7348	N-LAUROYLSARCOSINE			C15H29NO3	CCCCCCCCCCCC(=O)N(C)CC(=O)O	BACYUWVYYTXETD-UHFFFAOYSA-N	No	4.5	271.215	0
5459110	METHSCOPOLAMINE BROMIDE			C18H24BrNO4	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	CXYRUNPLKGGUJF-OZVSTBQFSA-M	Yes	NA	397.089	0
108072	Simmondsin			C16H25NO9	COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O	KURSRHBVYUACKS-YVBXGBKRSA-N	No	-3.3	375.153	0
35823	31508-00-6	C18118		C12H5Cl5	C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl	IUTPYMGCWINGEY-UHFFFAOYSA-N	No	7.1	325.88	0
84098	Isoxaflutole			C15H12F3NO4S	CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3	OYIKARCXOQLFHF-UHFFFAOYSA-N	No	2.4	359.044	0
129695590	glucose propionate			C9H16O8	CCC(=O)OC1(C(C(C(C(O1)CO)O)O)O)O	PCFIAZZAJNYGGV-HXQZNRNWSA-N	No	-1.8	252.085	0
22311	Dipentene	"C06078;D00194"	HMDB0032473	C10H16	CC1=CCC(CC1)C(=C)C	XMGQYMWWDOXHJM-UHFFFAOYSA-N	No	3.4	136.125	0
381256	Dihydroperillic acid			C10H16O2	CC(=C)C1CCC(CC1)C(=O)O	XZOBEDLKVOHSSH-UHFFFAOYSA-N	No	2.9	168.115	0
5593	tropicamide	D00397	HMDB0014947	C17H20N2O2	CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2	BGDKAVGWHJFAGW-UHFFFAOYSA-N	No	1.5	284.152	0
128682	Dihydroethidium			C21H21N3	CCN1C(C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N)C4=CC=CC=C4	XYJODUBPWNZLML-UHFFFAOYSA-N	No	3.9	315.174	0
58206428	HYDROCHLORIDE SALT			C42H60N2O6	CC1=CN=CC(=C1)C(=O)NC23CCC4(C(C2=C(C(=O)C3)C(C)C)CCC5C4(CCC6C5(CCC(C6(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)C	QCQCHGYLTSGIGX-GHXANHINSA-N	No	7.6	688.445	0
4397	N6-2-(4-Aminophenyl)ethyladenosine			C18H22N6O4	C1=CC(=CC=C1CCNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)N	XTPOZVLRZZIEBW-UHFFFAOYSA-N	No	0.9	386.17	0
44564	Lodoxamide	D08139		C11H6ClN3O6	C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N	RVGLGHVJXCETIO-UHFFFAOYSA-N	No	0.5	310.995	0
656511	MEZLOCILLIN	"C07221;D05021"	HMDB0015083	C21H25N5O8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C	YPBATNHYBCGSSN-VWPFQQQWSA-N	No	-0.2	539.114	0
54982	BRN 3614749			C8H8N6O	CC1=CC=CC(=N1)C(=O)NC2N=NN=N2	VBNJFJMZDMJMLS-UHFFFAOYSA-N	No	1.6	204.076	0
65841	Azetirelin			C15H20N6O4	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CC(=O)N3)C(=O)N	WBGUMUGCONUXFK-DCAQKATOSA-N	No	-2.8	348.155	0
66878294	hydrazino nicotinamide			C6H8N4O	C1=CC(=CN=C1)C(=O)NNN	QLILWZWHWVIQDS-UHFFFAOYSA-N	No	-1	152.07	0
66415	Estriol 3-sulfate			C18H24O6S	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	ZORQMBLUMWNJEQ-ZXXIGWHRSA-N	No	1.9	368.129	0
104746	Mafosfamide			C9H19Cl2N2O5PS2	C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCCl	PBUUPFTVAPUWDE-UHFFFAOYSA-N	No	0.4	399.985	0
3517	DSSTox_CID_25666		HMDB0014767	C8H8Cl2N4	C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl	WDZVGELJXXEGPV-UHFFFAOYSA-N	No	1.7	230.013	0
16144017	Pth hypercalcemic factor			C180H287N57O48	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC6=CN=CN6)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC7=CN=CN7)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(C)N	ZOWOHMFPXMYFKJ-WBTWNKCNSA-N	No	-13.5	4016.18	0
5281576	ZEARALENONE	C09981		C18H22O5	CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O	MBMQEIFVQACCCH-QBODLPLBSA-N	No	3.6	318.147	0
91435	lactate			C3H5O3-	CC(C(=O)[O-])O	JVTAAEKCZFNVCJ-UHFFFAOYSA-M	No	0.2	89.024	-1
12205	624-18-0			C6H10Cl2N2	C1=CC(=CC=C1N)N.Cl.Cl	IYXMNTLBLQNMLM-UHFFFAOYSA-N	Yes	NA	180.022	0
4615	oxatomide	D01773	HMDB0240225	C27H30N4O	C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5	BAINIUMDFURPJM-UHFFFAOYSA-N	No	4.1	426.242	0
95478	Desethylchloroquine		HMDB0041870	C16H22ClN3	CCNCCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	MCYUUUTUAAGOOT-UHFFFAOYSA-N	No	3.8	291.15	0
65960	Idrapril			C11H18N2O5	CN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O	QKIVRALZQSUWHH-SFYZADRCSA-N	No	-0.3	258.122	0
115207	DBNBS			C6H3Br2NO4S	C1=C(C=C(C(=C1Br)N=O)Br)S(=O)(=O)O	NTFXNXQDQBCQSU-UHFFFAOYSA-N	No	1.4	344.813	0
71225	Emopamil	C13766	HMDB0012224	C23H30N2	CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C2=CC=CC=C2	DWAWDSVKAUWFHC-UHFFFAOYSA-N	No	3.9	334.241	0
126246	Norcocaethylene			C17H21NO4	CCOC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3	MABVIZVTLRQVOB-LJISPDSOSA-N	No	2.2	303.147	0
114718	Benzoylnorecgonine			C15H17NO4	C1CC2C(C(CC1N2)OC(=O)C3=CC=CC=C3)C(=O)O	CMYJDRSCSOXYHG-QNWHQSFQSA-N	No	-0.8	275.116	0
54704426	TETRACYCLINE HYDROCHLORIDE	D02122		C22H25ClN2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl	YCIHPQHVWDULOY-FMZCEJRJSA-N	Yes	NA	480.13	0
54684598	(R)-Warfarin			C19H16O4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	PJVWKTKQMONHTI-OAHLLOKOSA-N	No	2.7	308.105	0
60691	Besipirdine			C16H17N3	CCCN(C1=CC=NC=C1)N2C=CC3=CC=CC=C32	OTPPJICEBWOCKD-UHFFFAOYSA-N	No	3.9	251.142	0
68742	Besipirdine hydrochloride	D03099		C16H18ClN3	CCCN(C1=CC=NC=C1)N2C=CC3=CC=CC=C32.Cl	ZDFVWDHZXAGROF-UHFFFAOYSA-N	Yes	NA	287.119	0
25948	4-Amino-3,2'-dimethylbiphenyl			C14H15N	CC1=CC=CC=C1C2=CC(=C(C=C2)N)C	HSQVHYANHDSFFI-UHFFFAOYSA-N	No	3.3	197.12	0
8554	Dimethyl phthalate	C11233		C10H10O4	COC(=O)C1=CC=CC=C1C(=O)OC	NIQCNGHVCWTJSM-UHFFFAOYSA-N	No	1.6	194.058	0
7478489	2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide			C16H18N2O4S	COC1=CC=CC=C1C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N	KHYVMZMSUZJVMR-UHFFFAOYSA-N	No	1.8	334.099	0
87869	Magnesium aspartate			C8H12MgN2O8	[H+].[H+].C(C(C(=O)[O-])N)C(=O)[O-].C(C(C(=O)[O-])N)C(=O)[O-].[Mg+2]	RXMQCXCANMAVIO-CEOVSRFSSA-L	Yes	NA	288.044	0
89435861	TPC-1			C30H22N2O2	C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C=C(C#N)C(=O)O	QZBRCSFGVAKGJU-UVLRMEHCSA-N	No	7.3	442.168	0
14754	1555-56-2			C3H7Na2O6P	C(C(COP(=O)([O-])[O-])O)O.[Na+].[Na+]	GEKBIENFFVFKRG-UHFFFAOYSA-L	Yes	NA	215.978	0
104896	2-propylpent-4-enoic acid	C16648	HMDB0013897	C8H14O2	CCCC(CC=C)C(=O)O	UMYDNZXEHYSVFY-UHFFFAOYSA-N	No	2.3	142.099	0
10351967	4-Pentenoic acid, 2-fluoro-2-propyl-			C8H13FO2	CCCC(CC=C)(C(=O)O)F	CYSFMOXXKZIWLO-UHFFFAOYSA-N	No	2.4	160.09	0
61138	4-PENTENOIC ACID		HMDB0031602	C5H8O2	C=CCCC(=O)O	HVAMZGADVCBITI-UHFFFAOYSA-N	No	0.8	100.052	0
11954656	2,2-difluoropent-4-enoic Acid			C5H6F2O2	C=CCC(C(=O)O)(F)F	LHOKYUDUAYXFGF-UHFFFAOYSA-N	No	1.6	136.034	0
68271	Coproporphyrin I	C05769	HMDB0000643	C36H38N4O8	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O	VCCUOZSDXVZCSK-UHFFFAOYSA-N	No	2.6	654.269	0
5283018	9,10-Epoxy-12-octadecenoic acid			C18H32O3	CCCCCC=CCC1C(O1)CCCCCCCC(=O)O	FBUKMFOXMZRGRB-JXMROGBWSA-N	No	5.6	296.235	0
68424	Isobutyramide			C4H9NO	CC(C)C(=O)N	WFKAJVHLWXSISD-UHFFFAOYSA-N	No	0.2	87.068	0
24850	ALUMINUM SULFATE	D07565		Al2O12S3	[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]	DIZPMCHEQGEION-UHFFFAOYSA-H	Yes	NA	341.818	0
87876133	naphthoquinolinedione			C17H9NO2	C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3N=CC(=O)C4=O	DVBBISJAJQFOCD-UHFFFAOYSA-N	No	3.4	259.063	0
12325	S-(1,2-Dichlorovinyl)-L-cysteine			C5H7Cl2NO2S	C(C(C(=O)O)N)SC(=CCl)Cl	PJIHCWJOTSJIPQ-VKHMYHEASA-N	No	-1.1	214.957	0
40065	51592-06-4			C16H10Cl4N4O2	C1=CC=C(C=C1)C23C(N(C(=O)N2Cl)Cl)(N(C(=O)N3Cl)Cl)C4=CC=CC=C4	FJQZXCPWAGYPSD-UHFFFAOYSA-N	No	4.2	431.953	0
3297	Ethyl DL-cysteinate			C5H11NO2S	CCOC(=O)C(CS)N	YVKSGVDJQXLXDV-UHFFFAOYSA-N	No	-0.1	149.051	0
4745086	Iodohippurate			C9H7INO3-	C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])I	CORFWQGVBFFZHF-UHFFFAOYSA-M	No	1.6	303.947	-1
189821	DEFLAZACORT	D03671		C25H31NO6	CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C	FBHSPRKOSMHSIF-GRMWVWQJSA-N	No	2	441.215	0
3081431	Deacetyldeflazacort			C23H29NO5	CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)CO	KENSGCYKTRNIST-RVUAFKSESA-N	No	1.4	399.205	0
103023	Sorbitan			C6H12O5	C1C(C(C(O1)C(CO)O)O)O	JNYAEWCLZODPBN-CTQIIAAMSA-N	No	-2.1	164.068	0
14928	SORBITAN MONOSTEARATE			C24H46O6	CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	HVUMOYIDDBPOLL-IIZJTUPISA-N	No	6.9	430.329	0
174869	Aqualose			C29H50O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCO)C)C	NPYXBHZQVNRAOF-UHFFFAOYSA-N	No	8.4	430.381	0
10038	Ethenone			C2H2O	C=C=O	CCGKOQOJPYTBIH-UHFFFAOYSA-N	No	0.8	42.011	0
296867	Cholesteryl ether			C54H90O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5CCC6(C7CCC8(C(C7CC=C6C5)CCC8C(C)CCCC(C)C)C)C)C)C	ZFGOPJASRDDARH-UHFFFAOYSA-N	No	18.1	754.699	0
72401	Adriamycinone			C21H18O9	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C(=C4CC(CC(C4=C3O)O)(C(=O)CO)O)O	IBZGBXXTIGCACK-CWKPULSASA-N	No	1.6	414.095	0
131700518	Doxorubicinolone			C21H20O9	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C(=C4CC(CC(C4=C3O)O)(C(CO)O)O)O	CGVVIRBOJFDFBH-VUCKSOIESA-N	No	1.7	416.111	0
5282437	147816-24-8	D01680		C23H32ClN5O9S2	CCC=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C.O.Cl	LUXIJPQYUCFVAL-XRLCNELCSA-N	Yes	NA	621.133	0
2608784	2-Pivalamidoacetic acid			C7H13NO3	CC(C)(C)C(=O)NCC(=O)O	RTRUEBYROMJFNU-UHFFFAOYSA-N	No	0.5	159.09	0
454110	Lamivudine Triphosphate			C8H14N3O12P3S	C1C(OC(S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N	YLEQMGZZMCJKCN-NKWVEPMBSA-N	No	-4.2	468.951	0
71338	Quinupristin			C53H67N9O10S	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	WTHRRGMBUAHGNI-UHFFFAOYSA-N	No	4.2	1021.473	0
11979418	Synercid			C87H117N13O19S2	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C.CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	PPKJUHVNTMYXOD-GKSTYDNOSA-N	Yes	NA	1711.803	0
470125	DALFOPRISTIN			C34H50N4O9S	CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	SUYRLXYYZQTJHF-OQOKHMTHSA-N	No	2.2	690.33	0
123915	statine			C8H17NO3	CC(C)CC(C(CC(=O)O)O)N	DFVFTMTWCUHJBL-BQBZGAKWSA-N	No	-2.4	175.121	0
66742368	2-aminobenzylstatine			C15H24N2O3	CC(C)CC(C(CC(=O)O)O)NCC1=CC=CC=C1N	ZUABZDFQEBEGFX-KBPBESRZSA-N	No	-0.5	280.179	0
462783	SDZ PRI 053			C42H50N4O7	CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(=O)NC2C(CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O)NC(=O)OCC5=CC=CC=C5	ZVWSWYSIMOZTTG-QVDBQUMVSA-N	No	5.9	722.368	0
3047560	IN 274			C19H31Br2N3	CC1C2=C(CC[N+]1(C)CCC[N+](C)(C)C)C3=CC=CC=C3N2.[Br-].[Br-]	MRLZBMBEWFFCFA-UHFFFAOYSA-L	Yes	NA	461.086	0
16131138	Des-acetyl MSH			C75H106N20O19S	CC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)N	VGBVAARMQYYITG-DESRROFGSA-N	No	-6.2	1622.766	0
63013	tramadol hydrochloride	D01355		C16H26ClNO2	CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O.Cl	PPKXEPBICJTCRU-XMZRARIVSA-N	Yes	NA	299.165	0
41463	Pyridate	C18803		C19H23ClN2O2S	CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl	JTZCTMAVMHRNTR-UHFFFAOYSA-N	No	6.6	378.117	0
414	Hydroxycotinine			C10H12N2O2	CN1C(CC(C1=O)O)C2=CN=CC=C2	XOKCJXZZNAUIQN-UHFFFAOYSA-N	No	-0.9	192.09	0
129506	E-5050			C21H35NO2	CC(C)CCCC(C)CC1=CC=C(C=C1)C(C)CC(=O)NCCO	SRKIBXBMSGIQFP-UHFFFAOYSA-N	No	5.1	333.267	0
16132163	Cck-22			C115H170N34O38S3	CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC5=CN=CN5)NC(=O)C(CO)NC(=O)C6CCCN6C(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)N	IWZOWZRQLJAOGS-KLTSADKFSA-N	No	-10.4	2732.161	0
71307	Lazabemide	D04681		C8H10ClN3O	C1=CC(=NC=C1Cl)C(=O)NCCN	JZXRLKWWVNUZRB-UHFFFAOYSA-N	No	0.2	199.051	0
5702251	N-(2-Aminoethyl)-4-chlorobenzamide hydrochloride			C9H12Cl2N2O	C1=CC(=CC=C1C(=O)NCCN)Cl.Cl	ARUMZUNJBHSOQQ-UHFFFAOYSA-N	Yes	NA	234.033	0
5022	CHEMBL274022			C19H23N5O4	CC(CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	RIRGCFBBHQEQQH-UHFFFAOYSA-N	No	2	385.175	0
1761	5'-(N-CYCLOPROPYL)-CARBOXAMIDOADENOSINE			C13H16N6O4	C1CC1NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	MYNRELUCFAQMFC-UHFFFAOYSA-N	No	-0.5	320.123	0
9841284	N6-Cyclohexyladenosine			C16H23N5O4	C1CCC(CC1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SZBULDQSDUXAPJ-XNIJJKJLSA-N	No	1.4	349.175	0
24182	Mercury chloride			ClHg	Cl[Hg]	RCTYPNKXASFOBE-UHFFFAOYSA-M	No	NA	236.939	0
123247	Methylthio radical			CH3S	C[S]	QSLPNSWXUQHVLP-UHFFFAOYSA-N	No	0.5	46.996	0
65752	Rutaecarpine	C09238	HMDB0042010	C18H13N3O	C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4	ACVGWSKVRYFWRP-UHFFFAOYSA-N	No	3	287.106	0
442088	Evodiamine	C09187		C19H17N3O	CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3	TXDUTHBFYKGSAH-SFHVURJKSA-N	No	3.1	303.137	0
10451115	Deshydroxyethylperphenazine			C19H22ClN3S	C1CN(CCN1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	ZWIQAXTYRCAVFE-UHFFFAOYSA-N	No	4.4	359.122	0
82341	Perphenazine sulfoxide			C21H26ClN3O2S	C1CN(CCN1CCCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl)CCO	WXJXTMQMAOYROI-MUUNZHRXSA-N	No	2.9	419.143	0
10432233	7-Hydroxyperphenazine			C21H26ClN3O2S	C1CN(CCN1CCCN2C3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl)CCO	LYATYUJNKFULPJ-UHFFFAOYSA-N	No	3.8	419.143	0
135783055	7-Methyl-dgmp			C11H16N5O7P	CN1CN(C2=C1C(=O)NC(=N2)N)C3C=C(C(O3)CO)OP(=O)(O)O	LYBXAYXEPCLNBH-RNFRBKRXSA-N	No	-3.1	361.079	0
6497	DIMETHYL SULFATE	C19177		C2H6O4S	COS(=O)(=O)OC	VAYGXNSJCAHWJZ-UHFFFAOYSA-N	No	-0.3	125.999	0
9250	CYCLOBUTANE			C4H8	C1CCC1	PMPVIKIVABFJJI-UHFFFAOYSA-N	No	2.5	56.063	0
21918160	cyclobutane pyrimidine			C8H12N2	C1CCC1.C1=CN=CN=C1	UPUOLJWYFICKJI-UHFFFAOYSA-N	Yes	NA	136.1	0
4056	vitamin K2			C31H40O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	DKHGMERMDICWDU-UHFFFAOYSA-N	No	8.9	444.303	0
10783	Clomethiazole	D07330		C6H8ClNS	CC1=C(SC=N1)CCCl	PCLITLDOTJTVDJ-UHFFFAOYSA-N	No	2.1	161.007	0
3000469	Arteether			C17H28O5	CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C	NLYNIRQVMRLPIQ-XQLAAWPRSA-N	No	3.4	312.194	0
25078115	RR-Src			C64H106N22O21	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N	KEOPTZKJOKJEIM-VDNREOAASA-N	No	-9.3	1518.79	0
9908107	5-Cholesten-3-one			C27H44O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C	GGCLNOIGPMGLDB-GYKMGIIDSA-N	No	8.2	384.339	0
87646363	creatine carnitine			C11H24N4O5	CN(CC(=O)O)C(=N)N.C[N+](C)(C)CC(CC(=O)[O-])O	JXJCCUSIHYEPLX-UHFFFAOYSA-N	Yes	NA	292.175	0
161948	Epsilon-amp			C12H14N5O7P	C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)COP(=O)(O)O)O)O	IRLXSDZTLYOBQH-WOUKDFQISA-N	No	-2.3	371.063	0
5311111	KALLIDIN	C01505		C56H85N17O12	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O	FYSKZKQBTVLYEQ-FSLKYBNLSA-N	No	-5.3	1187.656	0
17012	Flupentixol			C23H25F3N2OS	C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	NJMYODHXAKYRHW-UHFFFAOYSA-N	No	4.5	434.164	0
182762	Mivobulin isethionate	D05062		C19H25N5O6S	CCOC(=O)NC1=NC(=C2C(=C1)NC(C(=N2)C3=CC=CC=C3)C)N.C(CS(=O)(=O)O)O	JEFPWOBULVSOTM-PPHPATTJSA-N	Yes	NA	451.153	0
7085	Pyronin Y	C11179		C17H19ClN2O	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]	INCIMLINXXICKS-UHFFFAOYSA-M	Yes	NA	302.119	0
49833	Alphamethrin			C22H19Cl2NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	KAATUXNTWXVJKI-DXCJPMOASA-N	No	6	415.074	0
36354	Alinidine			C12H13Cl2N3	C=CCN(C1=C(C=CC=C1Cl)Cl)C2=NCCN2	OXTYVEUAQHPPMV-UHFFFAOYSA-N	No	2.7	269.049	0
79034	12-Hydroxydodecanoic acid	C08317	HMDB0002059	C12H24O3	C(CCCCCC(=O)O)CCCCCO	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	No	3.6	216.173	0
129627825	epoxyeicosatrienoic acid			C20H32O3	C1=C(O1)C=CC=CCCCCCCCCCCCCCC(=O)O	XTNOEYFQXCQKLC-UHFFFAOYSA-N	No	6.9	320.235	0
2387	BABIM			C17H16N8	C1=CC2=C(C=C1C(=N)N)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=N)N	QZKOOEFIMWKZPK-UHFFFAOYSA-N	No	1	332.15	0
4610	1,2-DIAMINOCYCLOHEXANE			C6H14N2	C1CCC(C(C1)N)N	SSJXIUAHEKJCMH-UHFFFAOYSA-N	No	-0.3	114.116	0
6437063	4-Oxoretinoic acid	C16678	HMDB0006285	C20H26O3	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	GGCUJPCCTQNTJF-FRCNGJHJSA-N	No	4.8	314.188	0
21219	Trioctylmethylammonium			C25H54N+	CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC	ZUZLIXGTXQBUDC-UHFFFAOYSA-N	No	10.5	368.426	1
21218	Methyltrioctylammonium chloride			C25H54ClN	CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]	XKBGEWXEAPTVCK-UHFFFAOYSA-M	Yes	NA	403.394	0
171051	Prosulfalin			C14H22N4O6S2	CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N=S(C)C)[N+](=O)[O-]	LKVOXDJKFRBRQV-UHFFFAOYSA-N	No	4	406.098	0
182589	KC 9048			C12H13N3O	C1C(C2=CNC3=CC=CC(=C32)C(=O)N1)CN	IETKFWIJKMWBKU-UHFFFAOYSA-N	No	0.2	215.106	0
88692169	azepinoindole			C12H8N2	C1=CC=NC2=CC=C3C=CN=C3C2=C1	ISZIQZCZKOFSBT-UHFFFAOYSA-N	No	1.8	180.069	0
62865	Cyamemazine	D07307		C19H21N3S	CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C#N)CN(C)C	SLFGIOIONGJGRT-UHFFFAOYSA-N	No	4.4	323.146	0
68827	artemisinin			C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-NNWCWBAJSA-N	No	2.8	282.147	0
30699	cephapirin	"C06896;D07636"	HMDB0015270	C17H17N3O6S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O	UQLLWWBDSUHNEB-CZUORRHYSA-N	No	-1.1	423.056	0
147253	Glutathione reduced ethyl ester			C12H21N3O6S	CCOC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N	JKRODHBGNBKZLE-YUMQZZPRSA-N	No	-3.8	335.115	0
8773	150-39-0			C10H18N2O7	C(CN(CC(=O)O)CC(=O)O)N(CCO)CC(=O)O	URDCARMUOSMFFI-UHFFFAOYSA-N	No	-6.2	278.111	0
129662425	Adamantyl-1,2-dioxetane phosphate			C12H15O6P	C1C2CC3CC1CC(C2)(C3)C45C6(OO4)OP(=O)(O5)O6	BCLLQMLGKDTICZ-UHFFFAOYSA-N	No	1.7	286.061	0
444	bupropion	"C06860;D07591"	HMDB0001510	C13H18ClNO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	SNPPWIUOZRMYNY-UHFFFAOYSA-N	No	3.2	239.108	0
446	hydroxybupropion		HMDB0012235	C13H18ClNO2	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)CO	AKOAEVOSDHIVFX-UHFFFAOYSA-N	No	2.2	255.103	0
2468	Buformin	"C07674;D00595"		C6H15N5	CCCCN=C(N)N=C(N)N	XSEUMFJMFFMCIU-UHFFFAOYSA-N	No	-0.6	157.133	0
14584	Fencamfamine	D07343	HMDB0015508	C15H21N	CCNC1C2CCC(C2)C1C3=CC=CC=C3	IKFBPFGUINLYQI-UHFFFAOYSA-N	No	3.3	215.167	0
15979	PRISTANE		HMDB0034497	C19H40	CC(C)CCCC(C)CCCC(C)CCCC(C)C	XOJVVFBFDXDTEG-UHFFFAOYSA-N	No	9.3	268.313	0
71137	docarpamine	D01903		C21H30N2O8S	CCOC(=O)OC1=C(C=C(C=C1)CCNC(=O)C(CCSC)NC(=O)C)OC(=O)OCC	ZLVMAMIPILWYHQ-INIZCTEOSA-N	No	2.9	470.172	0
57350278	3H-dopamine			C8H13NO2	C1C(C(=CC=C1CCN)O)O	UCTMLZBVNPSJHC-UHFFFAOYSA-N	No	-0.7	155.095	0
115303	Gludopa			C14H18N2O7	C1=CC(=C(C=C1CC(C(=O)O)NC(=O)CCC(C(=O)O)N)O)O	KEKSCSDLHBLBDJ-IUCAKERBSA-N	No	-3.5	326.111	0
62957	ortho-Cept			C42H54O3	CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CCCCC34.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	MXBCYQUALCBQIJ-RYVPXURESA-N	Yes	NA	606.407	0
9164	benzo[f]tetraphene	C19388		C22H14	C1=CC=C2C=C3C4=CC=CC=C4C5=CC=CC=C5C3=CC2=C1	RAASUWZPTOJQAY-UHFFFAOYSA-N	No	6.7	278.11	0
6113	ETHYL METHANESULFONATE	C19239		C3H8O3S	CCOS(=O)(=O)C	PLUBXMRUUVWRLT-UHFFFAOYSA-N	No	0	124.019	0
15586	1,1-DICHLORO-1-FLUOROETHANE			C2H3Cl2F	CC(F)(Cl)Cl	FRCHKSNAZZFGCA-UHFFFAOYSA-N	No	2.2	115.96	0
75397	1,1,1-Trichloro-2-fluoroethane			C2H2Cl3F	C(C(Cl)(Cl)Cl)F	ZXUJWPHOPHHZLR-UHFFFAOYSA-N	No	2.4	149.921	0
13529	1,1,1,3,3,3-Hexafluoro-2-propanol		HMDB0060648	C3H2F6O	C(C(F)(F)F)(C(F)(F)F)O	BYEAHWXPCBROCE-UHFFFAOYSA-N	No	1.7	168.001	0
62275	MeIQx	C19255	HMDB0029864	C11H11N5	CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N	DVCCCQNKIYNAKB-UHFFFAOYSA-N	No	1	213.101	0
115104	N-Hydroxy-meIQX	C20291		C11H11N5O	CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)NO	FVNCCTJGBOTWTM-UHFFFAOYSA-N	No	1.2	229.096	0
65353	O-4-Methylthymine			C6H8N2O2	CC1=C(NC(=O)N=C1)OC	NWUTZAVMDAGNIG-UHFFFAOYSA-N	No	-0.2	140.059	0
102061458	o4-ethylthymine			C7H12N2O2	CCOC1C(=CNC(=O)N1)C	GKQALZIOHBCLPF-UHFFFAOYSA-N	No	-0.4	156.09	0
23700	UDP-GalNAc		HMDB0060522	C17H27N3O17P2	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	LFTYTUAZOPRMMI-NESSUJCYSA-N	No	-6.6	607.082	0
151823	5-Hydroxypyrazinamide		HMDB0001978	C5H5N3O2	C1=C(N=CC(=O)N1)C(=O)N	XENWQEOTDAQROM-UHFFFAOYSA-N	No	-1.6	139.038	0
161825	5-hydroxypyrazine-2-carboxylic acid			C5H4N2O3	C1=C(N=CC(=O)N1)C(=O)O	CGQFCIHUUCMACC-UHFFFAOYSA-N	No	-1	140.022	0
6373	Fluoroform			CHF3	C(F)(F)F	XPDWGBQVDMORPB-UHFFFAOYSA-N	No	1.5	70.003	0
3042724	1-(N-2,6-Xylylglycyl)pyrrolidine			C14H20N2O	CC1=C(C(=CC=C1)C)NCC(=O)N2CCCC2	CJIOONVXFVYWQW-UHFFFAOYSA-N	No	2.7	232.158	0
5281125	PETROSELINIC ACID	C08363		C18H34O2	CCCCCCCCCCCC=CCCCCC(=O)O	CNVZJPUDSLNTQU-SEYXRHQNSA-N	No	7.3	282.256	0
68103163	16-O-Methylcafestol			C21H30O3	CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)OC)C=CO3	BDVVNPOGDNWUOI-GVOJMRIRSA-N	No	3.8	330.219	0
126278	Ro 12-8095			C13H15ClN2O3	C1COCC(=O)N1CCNC(=O)C2=CC=C(C=C2)Cl	MSTSJTNXRXBTIP-UHFFFAOYSA-N	No	1	282.077	0
119507	4-Hydroxymephenytoin		"HMDB0013894;HMDB0060968"	C12H14N2O3	CCC1(C(=O)N(C(=O)N1)C)C2=CC=C(C=C2)O	OQPLORUDZLXXPD-UHFFFAOYSA-N	No	1.2	234.1	0
3035212	N-Desmethyltoremifene		HMDB0061051	C25H26ClNO	CNCCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3	WKJKBQYEFAFHCY-IZHYLOQSSA-N	No	6.7	391.17	0
3036505	Ospemifene	D08958		C24H23ClO2	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCO)CCCl	LUMKNAVTFCDUIE-VHXPQNKSSA-N	No	6.5	378.139	0
30861	6-Mna			C6H6N6O	CN(C1=NC=NC2=C1NC=N2)N=O	HTWGDSKVENTDTB-UHFFFAOYSA-N	No	0.3	178.06	0
4823	pimobendan	D01133		C19H18N4O2	CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)OC	GLBJJMFZWDBELO-UHFFFAOYSA-N	No	2.7	334.143	0
7835	EPICHLOROHYDRIN	C14449	HMDB0034232	C3H5ClO	C1C(O1)CCl	BRLQWZUYTZBJKN-UHFFFAOYSA-N	No	0.5	92.003	0
163191	Epichlorohydrin triethanolamine			C9H20ClNO4	C1C(O1)CCl.C(CO)N(CCO)CCO	XSNSOQNHJHPRQG-UHFFFAOYSA-N	Yes	NA	241.108	0
73398	18alpha-Glycyrrhetinic acid		HMDB0034517	C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-PMTKVOBESA-N	No	6.4	470.34	0
161800	34096-83-8			C36H54O10	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C	HLDYLAJAWSKPFZ-QDPIGISRSA-N	No	5.1	646.372	0
68873	Drospirenone	D03917	HMDB0015467	C24H30O3	CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C	METQSPRSQINEEU-HXCATZOESA-N	No	3.5	366.219	0
24706	Microgynon			C41H52O4	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	ORKBYCQJWQBPFG-WOMZHKBXSA-N	Yes	NA	608.387	0
14392217	KT5926			C30H27N3O6	CCCOC1=CC2=C(C=C1)N3C4CC(C(O4)(N5C6=CC=CC=C6C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O	ZZWAFVPZTZSAEM-RIGQTMPJSA-N	No	3.6	525.19	0
6953	Picryl chloride			C6H2ClN3O6	C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])[N+](=O)[O-]	HJRJRUMKQCMYDL-UHFFFAOYSA-N	No	2.8	246.963	0
92432	Melanotan II			C50H69N15O9	CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C	JDKLPDJLXHXHNV-MFVUMRCOSA-N	No	0	1023.54	0
136126080	methyl tetrahydrofolate			C20H25N7O6	COC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2)C(=O)NC(=N3)N	TZBGSHAFWLGWBO-ABLWVSNPSA-N	No	-0.3	459.187	0
135402010	methyl-THF			C20H25N7O6	CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	ZNOVTXRBGFNYRX-UHFFFAOYSA-N	No	-0.5	459.187	0
6474318	Ducobee			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-JLKASCPDSA-L	Yes	NA	1354.567	0
4341	N-acetyl-Leukotriene E4			C25H39NO6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C	BGGYAYMMFYBWEX-UHFFFAOYSA-N	No	4.6	481.25	0
12598259	TETRASODIUM			C21H26N7Na4O17P3	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)([O-])[O-])O)O)O.[Na+].[Na+].[Na+].[Na+]	WYWWVJHQDVCHKF-UHFFFAOYSA-J	Yes	NA	833.019	0
8907	ISOPROPYL PALMITATE	D04632	HMDB0035474	C19H38O2	CCCCCCCCCCCCCCCC(=O)OC(C)C	XUGNVMKQXJXZCD-UHFFFAOYSA-N	No	8.2	298.287	0
5717	zafirlukast	"C07206;D00411"	HMDB0014689	C31H33N3O6S	CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC	YEEZWCHGZNKEEK-UHFFFAOYSA-N	No	5.5	575.209	0
60698	Mirfentanil			C22H24N4O2	C1CN(CCC1N(C2=NC=CN=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4	BJZZDOLVVLWFHN-UHFFFAOYSA-N	No	3.1	376.19	0
5161	Salsalate	D00428	HMDB0015471	C14H10O5	C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O	WVYADZUPLLSGPU-UHFFFAOYSA-N	No	3	258.053	0
167	dihydropteridine	C05649	HMDB0001441	C6H6N4	C1CN=C2C(=N1)C=NC=N2	KVDQMARGGBLIJM-UHFFFAOYSA-N	No	-0.9	134.059	0
108092	Tesmilifene			C19H25NO	CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2	NFIXBCVWIPOYCD-UHFFFAOYSA-N	No	4.6	283.194	0
16130450	Recombinant soluble CD4			C88H154N24O32S	CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)N	GKBMIFPNPOSTHB-BJBKLNMKSA-N	No	-17	2091.088	0
23680530	METHYLPREDNISOLONE SODIUM SUCCINATE	D00751		C26H33NaO8	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)[O-])O.[Na+]	FQISKWAFAHGMGT-SGJOWKDISA-M	Yes	NA	496.207	0
75883	2672-81-3			C24H17NO4	COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)C4=CC5=CC=CC=C5C=C4O	CZPWGRUUELIMPA-UHFFFAOYSA-N	No	5.9	383.116	0
174121	Desethylenenorfloxacin			C14H14FN3O3	C1CN(CCN1)C2=C(C=C3C(=C2)NC=C(C3=O)C(=O)O)F	UJWJPWVJLPLLEZ-UHFFFAOYSA-N	No	-1.5	291.102	0
130830	Oxonorfloxacin			C16H16FN3O4	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(=O)C3)F)C(=O)O	OIOFPHGTOUDKAJ-UHFFFAOYSA-N	No	1	333.112	0
36324	AMITRAZ	"C10995;D02380"		C19H23N3	CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C	QXAITBQSYVNQDR-UHFFFAOYSA-N	No	5.5	293.189	0
40854	Oxfendazole	"D05291;C21882"	HMDB0031812	C15H13N3O3S	COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3	BEZZFPOZAYTVHN-UHFFFAOYSA-N	No	2.3	315.068	0
135449328	Febantel	D04135		C20H22N4O6S	COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N=C(NC(=O)OC)NC(=O)OC	HMCCXLBXIJMERM-UHFFFAOYSA-N	No	3.8	446.126	0
162136	54029-20-8			C15H13N3O4S	COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3	UAFDGCOOJPIAHN-UHFFFAOYSA-N	No	2.3	331.063	0
9818200	H-val-pro-pro-oh			C15H25N3O4	CC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)N	DOFAQXCYFQKSHT-SRVKXCTJSA-N	No	-2.1	311.185	0
44176380	Biocobalamine		HMDB0000607	C63H89CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2]	AGVAZMGAQJOSFJ-WZHZPDAFSA-M	Yes	NA	1355.575	0
4897	Prednisolut			C25H32O8	CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C)O	APGDTXUMTIZLCJ-UHFFFAOYSA-N	No	1.8	460.21	0
60542	Tebufelone	D06017		C20H28O2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CCCC#C	ZHXUEUKVDMWSKV-UHFFFAOYSA-N	No	5.5	300.209	0
9865442	loteprednol	D08147	HMDB0015011	C21H27ClO5	CC12CC(C3C(C1CCC2(C(=O)OCCl)O)CCC4=CC(=O)C=CC34C)O	YPZVAYHNBBHPTO-MXRBDKCISA-N	No	2.6	394.155	0
444025	Loteprednol etabonate	D01689		C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-HROMYWEYSA-N	No	3.9	466.176	0
76807	Leu-Leu			C12H24N2O3	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N	LCPYQJIKPJDLLB-UWVGGRQHSA-N	No	-1.5	244.179	0
129721020	potassium calcium citrate			C6H5CaKO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[Ca+2]	SPGDAODMONVAAC-UHFFFAOYSA-K	Yes	NA	267.93	0
6544	ISOPHORONE	C14743	HMDB0031195	C9H14O	CC1=CC(=O)CC(C1)(C)C	HJOVHMDZYOCNQW-UHFFFAOYSA-N	No	1.6	138.104	0
169132	ISOPHORONE DIISOCYANATE			C12H18N2O2	CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C	NIMLQBUJDJZYEJ-UHFFFAOYSA-N	No	4.5	222.137	0
23951	Samarium		HMDB0062272	Sm	[Sm]	KZUNJOHGWZRPMI-UHFFFAOYSA-N	No	NA	151.92	0
96354	AT-222			C8H16Cl2N3OP	C1CN1P(=O)(N2CC2)N(CCCl)CCCl	SXWVJYCMAMRIMY-UHFFFAOYSA-N	No	0.8	271.041	0
46715	64047-58-1			C16H24Br2N2	CC1=[N+](C=CC2=CC=CC=C12)CCC[N+](C)(C)C.[Br-].[Br-]	KXQOFXMOHFZTQD-UHFFFAOYSA-L	Yes	NA	404.029	0
23662274	SODIUM PYRUVATE			C3H3NaO3	CC(=O)C(=O)[O-].[Na+]	DAEPDZWVDSPTHF-UHFFFAOYSA-M	Yes	NA	109.998	0
64730	Acid citrate dextrose			C12H20O13	C(C(C(C(C(C=O)O)O)O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	IJRKANNOPXMZSG-SSPAHAAFSA-N	Yes	NA	372.09	0
17318	2530-85-0			C10H20O5Si	CC(=C)C(=O)OCCC[Si](OC)(OC)OC	XDLMVUHYZWKMMD-UHFFFAOYSA-N	No	NA	248.108	0
11069	quinine sulfate			C20H26N2O6S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O	AKYHKWQPZHDOBW-UHFFFAOYSA-N	Yes	NA	422.151	0
132983	Glg-V 13			C20H27ClN4O5	CC(C)N1CC2CC(C1)CN(C2)C(=O)C3=CC=C(C=C3)N4C=CN=C4.OCl(=O)(=O)=O	QCWQRWSUDHQWEI-UHFFFAOYSA-N	Yes	NA	438.167	0
490428	CHEMBL346154			C28H32N2O	COC1=CC=CC=C1CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3	FLNYLINBEZROPL-VSGBNLITSA-N	No	5.4	412.251	0
8226	methylergonovine	D08207	HMDB0014497	C20H25N3O2	CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	UNBRKDKAWYKMIV-QWQRMKEZSA-N	No	2.3	339.195	0
6420900	10-Hydroxyamitriptyline			C20H23NO	CN(C)CCC=C1C2=CC=CC=C2CC(C3=CC=CC=C31)O	GHWBJXOKAFHZAI-ATVHPVEESA-N	No	3.9	293.178	0
6852373	PEPLOMYCIN	D08336		C61H88N18O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C)C7=CC=CC=C7)O	QIMGFXOHTOXMQP-GFAGFCTOSA-N	No	-6.7	1472.581	0
91694	Fenpropidin	C18726		C19H31N	CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2	MGNFYQILYYYUBS-UHFFFAOYSA-N	No	5.5	273.246	0
10230	DIHYDRALAZINE	D07170		C8H10N6	C1=CC=C2C(=C1)C(=NN=C2NN)NN	VQKLRVZQQYVIJW-UHFFFAOYSA-N	No	0.2	190.097	0
21571976	benzopyran-2-propanoic acid			C12H12O3	C1=CC=C2C(=C1)C=CC(O2)CCC(=O)O	PJNRUGKIQVSYDN-UHFFFAOYSA-N	No	2.1	204.079	0
16143672	N-ac-beta-End			C157H252N42O45S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C	IQDIDXQRLTUVIY-LPGOOTQPSA-N	No	-13.5	3478.848	0
3046248	AC1MIJT1			C22H27FN2O3	C1CN(CCN1CCC(=O)O)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)F	YHKKVXZGTGCXTP-UHFFFAOYSA-N	No	0.4	386.201	0
1688	4'-Chlorodiazepam			C16H12Cl2N2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl	PUMYFTJOWAJIKF-UHFFFAOYSA-N	No	3.8	318.033	0
9547243	Ercalcitriol		HMDB0006225	C28H44O3	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	ZGLHBRQAEXKACO-XJRQOBMKSA-N	No	4.9	428.329	0
24832627	N-(2-Chloro-6-methylphenyl)pyrrolidine-1-acetamide monohydrochloride			C13H18Cl2N2O	CC1=C(C(=CC=C1)Cl)NC(=O)CN2CCCC2.Cl	DCGGIPJFBRUGLE-UHFFFAOYSA-N	Yes	NA	288.08	0
3035880	83647-33-0		HMDB0142480	C25H27NO2	CCC(=C(C1=CC=C(C=C1)OCCNC)C2=CC(=CC=C2)O)C3=CC=CC=C3	QPHNKIXIKDPNDI-OCOZRVBESA-N	No	6.3	373.204	0
71749356	165460-33-3			C32H37NO8	CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC(=CC=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=C4	LLJQVSGWCSTGGW-OFKVRPASSA-N	No	2.9	563.252	0
65872	Eptastigmine			C21H33N3O2	CCCCCCCNC(=O)OC1=CC2=C(C=C1)N(C3C2(CCN3C)C)C	RRGMXBQMCUKRLH-CTNGQTDRSA-N	No	3.6	359.257	0
53899833	triprenyl phenol			C21H30O	CC(=CCC1=C(C(=C(C=C1)O)CC=C(C)C)CC=C(C)C)C	HWIAUYAWZMTQLR-UHFFFAOYSA-N	No	7.3	298.23	0
3035835	Stachybotrydial			C23H30O5	CC1CCC2C(C(CCC2(C13CC4=C(C=C(C(=C4O3)C=O)C=O)O)C)O)(C)C	WIGGVNIABVHHCS-UHFFFAOYSA-N	No	3.8	386.209	0
19665	N-Butyl-N-(4-hydroxybutyl)nitrosamine			C8H18N2O2	CCCCN(CCCCO)N=O	DIKPQFXYECAYPC-UHFFFAOYSA-N	No	1.4	174.137	0
66391	Sodium phytate	D05469		C6H6Na12O24P6	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	KETSPIPODMGOEJ-UHFFFAOYSA-B	Yes	NA	923.645	0
6276	1-Pentanol	C16834	HMDB0013036	C5H12O	CCCCCO	AMQJEAYHLZJPGS-UHFFFAOYSA-N	No	1.6	88.089	0
66519	N-Phenylsuccinimide			C10H9NO2	C1CC(=O)N(C1=O)C2=CC=CC=C2	ZTUKZULGOCFJET-UHFFFAOYSA-N	No	0.1	175.063	0
90363	Dimethachlon	C10987		C10H7Cl2NO2	C1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	CFZLNRGUBAVQNO-UHFFFAOYSA-N	No	1.6	242.985	0
14435728	N-phenylmalimide			C10H9NO3	C1C(C(=O)N(C1=O)C2=CC=CC=C2)O	QNDRHEMEDHNOMU-UHFFFAOYSA-N	No	-0.3	191.058	0
114902	119341-82-1			C10H7Cl2NO3	C1C(C(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl)O	AAGBZCCQCVOKKA-UHFFFAOYSA-N	No	1.4	258.98	0
92375	POBN			C10H14N2O2	CC(C)(C)[N+](=O)C=C1C=CN(C=C1)[O-]	RNRMWTCECDHNQU-UHFFFAOYSA-N	No	0.7	194.106	0
65149	2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline			C26H20N2	CC1=NC2=C(C=CC3=C2N=C(C=C3C4=CC=CC=C4)C)C(=C1)C5=CC=CC=C5	STTGYIUESPWXOW-UHFFFAOYSA-N	No	6.5	360.163	0
170300	Bathocuproine disulfonate			C26H20N2O6S2	CC1=NC2=C(C=CC3=C2N=C(C=C3C4=CC=C(C=C4)S(=O)(=O)O)C)C(=C1)C5=CC=C(C=C5)S(=O)(=O)O	FBKZHCDISZZXDK-UHFFFAOYSA-N	No	4	520.076	0
2723816	SODIUM PROPIONATE	D08440		C3H5NaO2	CCC(=O)[O-].[Na+]	JXKPEJDQGNYQSM-UHFFFAOYSA-M	Yes	NA	96.019	0
91134	juvenile hormone III			C16H26O3	CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C	QVJMXSGZTCGLHZ-UHFFFAOYSA-N	No	4	266.188	0
5367549	juvenile hormone III			C16H26O3	CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C	QVJMXSGZTCGLHZ-ZPLWXOMKSA-N	No	4	266.188	0
6918130	Fosteabine	C21596		C27H50N3O8P	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O	YJTVZHOYBAOUTO-URBBEOKESA-N	No	5.9	575.334	0
4761	pheniramine	D08355	HMDB0015557	C16H20N2	CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2	IJHNSHDBIRRJRN-UHFFFAOYSA-N	No	2.8	240.163	0
10444	THIAZOLIDINE			C3H7NS	C1CSCN1	OGYGFUAIIOPWQD-UHFFFAOYSA-N	No	0.3	89.03	0
98342	16708-09-1			C6H9NO4S	CC1(NC(CS1)C(=O)O)C(=O)O	JCAKCGQZNBEITC-UHFFFAOYSA-N	No	-2.5	191.025	0
656677	Isoproterenol sulfate	D02066		C22H40N2O12S	CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.O.O.OS(=O)(=O)O	CUQPTVCVZLUXJB-UHFFFAOYSA-N	Yes	NA	556.23	0
77327	3736-92-3		HMDB0060943	C23H20N2O2S	C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCSC4=CC=CC=C4	PLGXGMUJUXKCDD-UHFFFAOYSA-N	No	3.7	388.125	0
70676	Sulfinpyrazone sulfone		HMDB0060944	C23H20N2O4S	C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)(=O)C4=CC=CC=C4	DQUYGWDNTAETLI-UHFFFAOYSA-N	No	2.5	420.114	0
55262	Navuridine			C9H11N5O4	C1C(C(OC1N2C=CC(=O)NC2=O)CO)N=[N+]=[N-]	ZSNNBSPEFVIUDS-SHYZEUOFSA-N	No	-0.3	253.081	0
5311035	Butaprost	D03187		C24H40O5	CCCC1(CCC1)C(CC=CC2C(CC(=O)C2CCCCCCC(=O)OC)O)O	XRISENIKJUKIHD-LHQZMKCDSA-N	No	4.2	408.288	0
5283068	17-phenyl-trinor-PGE2		HMDB0062612	C23H30O5	C1C(C(C(C1=O)CC=CCCCC(=O)O)C=CC(CCC2=CC=CC=C2)O)O	FOBVMYJQWZOGGJ-XYRJXBATSA-N	No	2.8	386.209	0
3960	Lorglumide			C22H32Cl2N2O4	CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl	IEKOTSCYBBDIJC-UHFFFAOYSA-N	No	5.5	458.174	0
451714	Muramyl Dipeptide			C19H32N4O11	CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	BSOQXXWZTUDTEL-ZUYCGGNHSA-N	No	-3.7	492.207	0
69860	1,3-Dimethylbarbituric acid			C6H8N2O3	CN1C(=O)CC(=O)N(C1=O)C	VVSASNKOFCZVES-UHFFFAOYSA-N	No	-0.8	156.053	0
20039	2',3'-Dideoxyadenosine			C10H13N5O2	C1CC(OC1CO)N2C=NC3=C2N=CN=C3N	WVXRAFOPTSTNLL-NKWVEPMBSA-N	No	-0.2	235.107	0
135443367	AS70			C27H34N8O4	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OCC(=O)N4CCN(CC4)C5=CC=CC=C5	BVHLYIIHYJFKSI-UHFFFAOYSA-N	No	2.8	534.27	0
56845697	Ethylenediaminetetraacetic acid dicalcium salt			C10H12Ca2N2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Ca+2]	ACYGYJFTZSAZKR-UHFFFAOYSA-J	Yes	NA	367.985	0
16779	Oxyclozanide	D08320		C13H6Cl5NO3	C1=C(C=C(C(=C1Cl)O)NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl	JYWIYHUXVMAGLG-UHFFFAOYSA-N	No	5.7	400.876	0
5284544	Diminazene aceturate			C22H29N9O6	CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N	OKQSSSVVBOUMNZ-UHFFFAOYSA-N	Yes	NA	515.224	0
23663870	Sodium oxybate	D05866		C4H7NaO3	C(CC(=O)[O-])CO.[Na+]	XYGBKMMCQDZQOZ-UHFFFAOYSA-M	Yes	NA	126.029	0
122311	2638-99-5			C10H9NO4	COC1=C(C=C2C(=C1)C=C(N2)C(=O)O)O	OOOLUJRYYOCWMC-UHFFFAOYSA-N	No	1.5	207.053	0
124761	91987-74-5			C12H32N4O12P4	C1CN(CCN(CCN(CCN1CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O	RCXMQNIDOFXYDO-UHFFFAOYSA-N	No	-15.9	548.097	0
13961743	CI-959			C14H14N5NaO3S	CC(C)OC1=C(SC2=C1C=C(C=C2)OC)C(=O)NC3=NN=N[N-]3.[Na+]	UCLODRCAPZIYOW-UHFFFAOYSA-M	Yes	NA	355.072	0
6437846	Sesamodil fumarate			C33H36N2O10S	CN1C2=CC=CC=C2SC(C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5.C(=CC(=O)O)C(=O)O	DIEJEELGDWGUCV-CNTJLTAHSA-N	Yes	NA	652.209	0
19377753	xanthine amine			C5H5N5O2	C1=NC2=C(N1)C(=O)N(C(=O)N2)N	DMKUSOBNWYAWOR-UHFFFAOYSA-N	No	-1	167.044	0
5697	Xanthine amine congener			C21H28N6O4	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCN	FIQGIOAELHTLHM-UHFFFAOYSA-N	No	2.7	428.217	0
99562	14114-46-6			C10H10N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2C)CC#C	IORPOFJLSIHJOG-UHFFFAOYSA-N	No	0	218.08	0
32603	Clindamycin phosphate			C18H34ClN2O8PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	UFUVLHLTWXBHGZ-UHFFFAOYSA-N	No	-1.2	504.146	0
122127	CCRIS 6547			C56H79N15O9	CC(C)CC(CNC(CC(C)C)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C4CC5=C(CN4)NC6=CC=CC=C56	IUYCRRDHLJIJBB-XBSVZSNVSA-N	No	2.2	1105.619	0
3680	Dexamethasone-21-acetate			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-UHFFFAOYSA-N	No	2.8	434.21	0
101186742	GlyCAM-1			C73H121N4Na3O54SSi	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)N=C(C)[O-])O)C(=O)O)O)COS(=O)(=O)O)OCC5C(C(C(C(O5)OC6C(C(OC(C6O)OC7C(OC(C(C7O)O)OCC[Si](C)(C)C)CO)CO)O)N=C(C)[O-])OC8C(C(C(C(O8)CO)O)OC9(CC(C(C(O9)C(C(CO)O)O)N=C(C)[O-])O)C(=O)O)O)O)NC(=O)C)O)O)O.[Na+].[Na+].[Na+]	XKQVVHVDJKTGBB-ZBIVUQFASA-K	Yes	NA	2046.603	0
10422436	9-Hydroxymethyl-10-carbamoylacridan			C15H14N2O2	C1=CC=C2C(=C1)C(C3=CC=CC=C3N2C(=O)N)CO	LAUDUHYRZXCAJM-UHFFFAOYSA-N	No	1.1	254.106	0
115237	Paliperidone	"D05339;C21516"	HMDB0015396	C23H27FN4O3	CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F	PMXMIIMHBWHSKN-UHFFFAOYSA-N	No	2.2	426.207	0
129627956	ZnCO3			CH2O3Zn	C(=O)(O)O.[Zn]	ONIOAEVPMYCHKX-UHFFFAOYSA-N	Yes	NA	125.93	0
197049	Butestrol			C16H18O2	CC(C1=CC=C(C=C1)O)C(C)C2=CC=C(C=C2)O	GDUYFVYTXYOMSJ-VXGBXAGGSA-N	No	4.1	242.131	0
84924	15453-05-1			C8H19ClN6	CC(C)(C(=N)N)N=NC(C)(C)C(=N)N.Cl	QMYCJCOPYOPWTI-UHFFFAOYSA-N	Yes	NA	234.136	0
127139	4-Sulfamoylphenyl 4-guanidinobenzoate methanesulfonate			C14H14N4O4S	C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)S(=O)(=O)N)N=C(N)N	YFUQTMNUQVFBBS-UHFFFAOYSA-N	No	0.4	334.074	0
159772	4-GUANIDINOBENZOIC ACID			C8H9N3O2	C1=CC(=CC=C1C(=O)O)N=C(N)N	SXTSBZBQQRIYCU-UHFFFAOYSA-N	No	0.6	179.069	0
65921	Patamostat			C20H20N4O4S	C1CC(=O)N(C1=O)CCSC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)N=C(N)N	ILRQPCQIFIURTG-UHFFFAOYSA-N	No	1.2	412.121	0
60139	PEPTIDE T			C35H55N9O16	CC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(C)N)O	IWHCAJPPWOMXNW-UHFFFAOYSA-N	No	-8.6	857.377	0
6918718	KMI-008			C47H66N8O16	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)N	XZLFSKMZGRMIHM-OGBCTUIFSA-N	No	-1.8	998.46	0
10177989	Galbeta1-3GIcNAcbeta			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O	HMQPEDMEOBLSQB-LODBTCKLSA-N	No	-4.2	383.143	0
5702293	Velnacrine maleate	D06288		C17H18N2O5	C1CC(C2=C(C3=CC=CC=C3N=C2C1)N)O.C(=CC(=O)O)C(=O)O	NEEKVKZFYBQFGT-BTJKTKAUSA-N	Yes	NA	330.122	0
65553	Tetrahydrocorticosterone	C05476		C21H34O4	CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O)O	RHQQHZQUAMFINJ-DTDWNVJFSA-N	No	2.9	350.246	0
101790	Allotetrahydrocorticosterone		HMDB0000449	C21H34O4	CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O)O	RHQQHZQUAMFINJ-NZTKVECHSA-N	No	2.9	350.246	0
123649	chromozym TH			C26H35ClN8O7S	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-].Cl	VJZRBVVLWLEXBB-VROPFNGYSA-N	Yes	NA	638.204	0
4009	manoalide			C25H36O5	CC1=C(C(CCC1)(C)C)CCC(=CCCC2=CCC(OC2O)C3=CC(=O)OC3O)C	FGJIDQWRRLDGDB-UHFFFAOYSA-N	No	3.5	416.256	0
9886	Hexafluorophosphate			F6P-	F[P-](F)(F)(F)(F)F	LJQLCJWAZJINEB-UHFFFAOYSA-N	No	3.2	144.964	-1
129696778	tg(20a)c			C83H149N3O35	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)CNC(=O)CCCCC(=O)NCC(=O)NC(COCCOCCOCCOCCOC5C(C(C(C(O5)CO)O)O)O)(COCCOCCOCCOCCOC6C(C(C(C(O6)CO)O)O)O)COCCOCCOCCOCCOC7C(C(C(C(O7)CO)O)O)O)C)C	SDSSMQXAPRAXJI-OSODHWMBSA-N	No	-0.2	1747.997	0
12531	Tetradecyl acetate			C16H32O2	CCCCCCCCCCCCCCOC(=O)C	IOUUIFSIQMVYKP-UHFFFAOYSA-N	No	6.7	256.24	0
38019	2,3,3',4,4',5-HEXACHLOROBIPHENYL	C18120		C12H4Cl6	C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl	LCXMEXLGMKFLQO-UHFFFAOYSA-N	No	7.6	359.841	0
161227	2-keto-3-deoxygluconate	C00204		C6H10O6	C(C(C(CO)O)O)C(=O)C(=O)O	WPAMZTWLKIDIOP-WVZVXSGGSA-N	No	-2.3	178.048	0
134919	propanediol			C3H8O2	CCC(O)O	ULWHHBHJGPPBCO-UHFFFAOYSA-N	No	-0.3	76.052	0
53471228	Cholestanetriol			C27H48O3	CC(CCCC(C)C(O)(O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	WGZMFEGKNIXYMB-ZNFVNHJASA-N	No	8.4	420.36	0
62949	Cimetidine sulfoxide			C10H16N6OS	CC1=C(N=CN1)CS(=O)CCNC(=NC)NC#N	HOJLJLYVNQFCRE-UHFFFAOYSA-N	No	-1.1	268.111	0
129228	Rufinamide	D05775		C10H8F2N4O	C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)N)F	POGQSBRIGCQNEG-UHFFFAOYSA-N	No	0.7	238.067	0
10014469	166196-11-8			C10H7F2N3O2	C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)O)F	OPJHWTKDQYKYHL-UHFFFAOYSA-N	No	1.3	239.051	0
7912	DIISOPROPYLAMINE			C6H15N	CC(C)NC(C)C	UAOMVDZJSHZZME-UHFFFAOYSA-N	No	1.4	101.12	0
16156	Dipotassium EDTA			C10H14K2N2O8	C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[K+].[K+]	QLBHNVFOQLIYTH-UHFFFAOYSA-L	Yes	NA	368.002	0
107744	Aldophosphamide	C07645	HMDB0060433	C7H15Cl2N2O3P	C(COP(=O)(N)N(CCCl)CCCl)C=O	QMGUSPDJTPDFSF-UHFFFAOYSA-N	No	-0.5	276.02	0
24764	HEXAMETHYLDISILOXANE		HMDB0033532	C6H18OSi2	C[Si](C)(C)O[Si](C)(C)C	UQEAIHBTYFGYIE-UHFFFAOYSA-N	No	NA	162.09	0
2733285	4178-93-2			C12H17N3O3	CC(C)CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N	AXZJHDNQDSVIDR-NSHDSACASA-N	No	1.7	251.127	0
7177185	Ala-p-NA			C9H12N3O3+	CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])[NH3+]	PXFUDSMGEYRNNC-LURJTMIESA-O	No	1.2	210.088	1
5281929	Methyl jasmonate	C11512	HMDB0036583	C13H20O3	CCC=CCC1C(CCC1=O)CC(=O)OC	GEWDNTWNSAZUDX-WQMVXFAESA-N	No	1.9	224.141	0
121963	L-658758			C16H20N2O9S	CC(=O)OCC1=C(N2C(C(C2=O)OC)S(=O)(=O)C1)C(=O)N3CCCC3C(=O)O	SMZXYXKZTNLAKY-ITDIGPHOSA-N	No	-2	416.089	0
56557	LODELABEN	D04758		C25H41ClO3	CCCCCCCCCCCCCCCCCC(C1=CC(=C(C=C1)C(=O)O)Cl)O	SYCYJNHKNPPDAT-UHFFFAOYSA-N	No	10.1	424.274	0
2724480	D-carnitine	C15025		C7H15NO3	C[N+](C)(C)CC(CC(=O)[O-])O	PHIQHXFUZVPYII-LURJTMIESA-N	No	-0.2	161.105	0
123868	Mildronate	D10504		C6H14N2O2	C[N+](C)(C)NCCC(=O)[O-]	PVBQYTCFVWZSJK-UHFFFAOYSA-N	No	-2.1	146.106	0
10014426	680C91			C15H11FN2	C1=CC(=CN=C1)C=CC2=CNC3=C2C=CC(=C3)F	YBSDQTBCNYWBMX-ONEGZZNKSA-N	No	3.3	238.091	0
44456859	sialyl Lewis(x)			C31H52N2O23	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O	NIGUVXFURDGQKZ-UQTBNESHSA-N	No	-8.3	820.296	0
9939321	Methoxymorpholinyldoxorubicin			C32H37NO13	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N6CCOC(C6)OC)O	CTMCWCONSULRHO-NLRABFGESA-N	No	1.7	643.226	0
101656959	3'-Deamino-3'-(2-methoxy-4-morpholinyl)doxorubicin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C2C=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)(C(=O)CO)O)N6CCOC(C6)OC)O	WLOOKPSVFQAPPY-BJMJRTOQSA-N	No	1.5	627.232	0
132663	GP 1-515			C10H13BrN6O3	C1=NC2=C(C(=N1)N)C(=NN2C3C(C(C(O3)CN)O)O)Br	LTTBFVDMHCIDPM-BHBWVORQSA-N	No	-1	344.023	0
101948944	p-(trifluoromethoxy)phenylhydrazone			C7H5F3N2O	C1=CC(=CC=C1N[N])OC(F)(F)F	SFCKMRUKOQGLPM-UHFFFAOYSA-N	No	2.3	190.035	0
23984	Germane			GeH4	[GeH4]	QUZPNFFHZPRKJD-UHFFFAOYSA-N	No	NA	77.952	0
1985	acetarsol	D07110		C8H10AsNO5	CC(=O)NC1=C(C=CC(=C1)[As](=O)(O)O)O	ODFJOVXVLFUVNQ-UHFFFAOYSA-N	No	NA	274.977	0
7582	DICYCLOHEXYLAMINE	C14686		C12H23N	C1CCC(CC1)NC2CCCCC2	XBPCUCUWBYBCDP-UHFFFAOYSA-N	No	3.4	181.183	0
7533	Cyclamic acid	"C02824;D02442"	HMDB0031340	C6H13NO3S	C1CCC(CC1)NS(=O)(=O)O	HCAJEUSONLESMK-UHFFFAOYSA-N	No	0.6	179.062	0
3770554	dicyclohexylazanium			C12H24N+	C1CCC(CC1)[NH2+]C2CCCCC2	XBPCUCUWBYBCDP-UHFFFAOYSA-O	No	3.4	182.191	1
64976	Dddapr			C10H14N6O2	C1CC(OC1CO)N2C=NC3=C2N=C(N=C3N)N	OABUIHOVHQHUAO-NTSWFWBYSA-N	No	-0.5	250.118	0
656406	Azidopine	C11282		C27H26F3N5O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCCNC(=O)C3=CC=C(C=C3)N=[N+]=[N-])C)C	SWMHKFTXBOJETC-UHFFFAOYSA-N	No	5.7	557.189	0
8130	Heptanal	C14390	HMDB0031475	C7H14O	CCCCCCC=O	FXHGMKSSBGDXIY-UHFFFAOYSA-N	No	2.3	114.104	0
31289	NONANAL		HMDB0059835	C9H18O	CCCCCCCCC=O	GYHFUZHODSMOHU-UHFFFAOYSA-N	No	3.3	142.136	0
13308	Boldenone	"C14502;D07536"		C19H26O2	CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34C	RSIHSRDYCUFFLA-DYKIIFRCSA-N	No	3.5	286.193	0
11954310	Boldenone undecylenate	D03145		C30H44O3	CC12CCC3C(C1CCC2OC(=O)CCCCCCCCC=C)CCC4=CC(=O)C=CC34C	AHMMSNQYOPMLSX-CNQKSJKFSA-N	No	8.2	452.329	0
9667	1,1,2,2-TETRAFLUOROETHANE			C2H2F4	C(C(F)F)(F)F	WXGNWUVNYMJENI-UHFFFAOYSA-N	No	1.9	102.009	0
17046	1,4-Butanediol diglycidyl ether			C10H18O4	C1C(O1)COCCCCOCC2CO2	SHKUUQIDMUMQQK-UHFFFAOYSA-N	No	0	202.121	0
16704	DIGLYCIDYL ETHER			C6H10O3	C1C(O1)COCC2CO2	GYZLOYUZLJXAJU-UHFFFAOYSA-N	No	-0.5	130.063	0
89229	P-1110			C21H44NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	YVYMBNSKXOXSKW-UHFFFAOYSA-N	No	2.4	453.286	0
4179	mezerein			C38H38O10	CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8	DLEDLHFNQDHEOJ-UHFFFAOYSA-N	No	3.8	654.246	0
73078	tetrandrine	C09654		C38H42N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	WVTKBKWTSCPRNU-KYJUHHDHSA-N	No	6.4	622.304	0
8255	Isobutene			C4H8	CC(=C)C	VQTUBCCKSQIDNK-UHFFFAOYSA-N	No	2.1	56.063	0
3259	Erythrosin B		HMDB0029702	C20H8I4O5	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I	OALHHIHQOFIMEF-UHFFFAOYSA-N	No	6	835.655	0
39681	ISOPROTHIOLANE	C11111	HMDB0031779	C12H18O4S2	CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C	UFHLMYOGRXOCSL-UHFFFAOYSA-N	No	3.3	290.065	0
6437085	1-oleoyl-2-acetylglycerol			C23H42O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)C	PWTCCMJTPHCGMS-KHPPLWFESA-N	No	6.9	398.303	0
5323714	furazolidone	"C07999;D00830"	HMDB0014752	C8H7N3O5	C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]	PLHJDBGFXBMTGZ-WEVVVXLNSA-N	No	-0.1	225.039	0
2755	cimaterol	D03502		C12H17N3O	CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O	BUXRLJCGHZZYNE-UHFFFAOYSA-N	No	1.7	219.137	0
5702273	Clenbuterol hydrochloride	D01360		C12H19Cl3N2O	CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O.Cl	OPXKTCUYRHXSBK-UHFFFAOYSA-N	Yes	NA	312.056	0
54682938	ROLITETRACYCLINE	D02282	HMDB0015414	C27H33N3O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O	IKQRPFTXKQQLJF-IAHYZSEUSA-N	No	-0.9	527.227	0
189064	pppAp			C10H17N5O16P4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O	NHWDZBAVCMQBAP-KQYNXXCUSA-N	No	-6.8	586.962	0
3030071	AP 110			C24H30N2O10	COC1=CC(=CC(=C1O)OC)OCC(=O)N2CCN(CC2)C(=O)COC3=CC(=C(C(=C3)OC)O)OC	LBJUSMRDIMKENL-UHFFFAOYSA-N	No	1.6	506.19	0
11500504	L-Arginine L-aspartate	D07574		C10H21N5O6	C(CC(C(=O)O)N)CN=C(N)N.C(C(C(=O)O)N)C(=O)O	SUUWYOYAXFUOLX-ZBRNBAAYSA-N	Yes	NA	307.149	0
18417210	Phenol, monohydrate	D06534		C6H8O2	C1=CC=C(C=C1)O.O	KSSNXJHPEFVKHY-UHFFFAOYSA-N	Yes	NA	112.052	0
65185	PERIODIC ACID			HIO4	OI(=O)(=O)=O	KHIWWQKSHDUIBK-UHFFFAOYSA-N	No	-1.3	191.892	0
517326	Sodium dichloroacetate	D05857		C2HCl2NaO2	C(C(=O)[O-])(Cl)Cl.[Na+]	LUPNKHXLFSSUGS-UHFFFAOYSA-M	Yes	NA	149.925	0
5387	Telenzepine			C19H22N4O2S	CC1=C2C(=CS1)C(=O)NC3=CC=CC=C3N2C(=O)CN4CCN(CC4)C	VSWPGAIWKHPTKX-UHFFFAOYSA-N	No	1.7	370.146	0
21761708	Triphosphoinositol			C6H9O15P3-6	C1(C(C(C(C(C1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O	MMWCIQZXVOZEGG-XJTPDSDZSA-H	No	-7.5	413.915	-6
73709	2-Naphthyl acetate			C12H10O2	CC(=O)OC1=CC2=CC=CC=C2C=C1	RJNPPEUAJCEUPV-UHFFFAOYSA-N	No	2.7	186.068	0
76571	1-Naphthyl butyrate			C14H14O2	CCCC(=O)OC1=CC=CC2=CC=CC=C21	XIVJNRXPRQKFRZ-UHFFFAOYSA-N	No	3.6	214.099	0
4549693	Naphthalen-1-yl Decanoate			C20H26O2	CCCCCCCCCC(=O)OC1=CC=CC2=CC=CC=C21	BHZDUUIJMMLTMB-UHFFFAOYSA-N	No	6.9	298.193	0
6225	Tetraethylammonium iodide			C8H20IN	CC[N+](CC)(CC)CC.[I-]	UQFSVBXCNGCBBW-UHFFFAOYSA-M	Yes	NA	257.064	0
520352	6-Monoacetylmorphine		HMDB0041812	C19H21NO4	CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C	JJGYGPZNTOPXGV-UHFFFAOYSA-N	No	1.3	327.147	0
11413	Potassium oxalate			C2K2O4	C(=O)(C(=O)[O-])[O-].[K+].[K+]	IRXRGVFLQOSHOH-UHFFFAOYSA-L	Yes	NA	165.907	0
25022001	nitrobenzodiazepine			C9H7N3O2	C1=CC=C2C(=C1)C=CC(=NN2)[N+](=O)[O-]	VMGLACFXZWXTMP-UHFFFAOYSA-N	No	2.2	189.054	0
54343	DALTROBAN	D03642		C16H16ClNO4S	C1=CC(=CC=C1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CC(=O)O	IULOBWFWYDMECP-UHFFFAOYSA-N	No	2.9	353.049	0
92135813	mesotocin			C43H66N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)CC)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	SILDPWPVKZETMP-AMUMSSSMSA-N	No	-2.6	1006.436	0
123608	5-Aminolevulinic acid hydrochloride	D02908		C5H10ClNO3	C(CC(=O)O)C(=O)CN.Cl	ZLHFONARZHCSET-UHFFFAOYSA-N	Yes	NA	167.035	0
53084	Recainam			C15H25N3O	CC1=C(C(=CC=C1)C)NC(=O)NCCCNC(C)C	WHJSFPCTWYLZRC-UHFFFAOYSA-N	No	2.4	263.2	0
3127	p-CHLOROAMPHETAMINE			C9H12ClN	CC(CC1=CC=C(C=C1)Cl)N	WWPITPSIWMXDPE-UHFFFAOYSA-N	No	2.4	169.066	0
15767	PENTACHLOROANISOLE			C7H3Cl5O	COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl	BBABSCYTNHOKOG-UHFFFAOYSA-N	No	5.4	279.86	0
66603	Tetrachlorohydroquinone	C03434		C6H2Cl4O2	C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O	STOSPPMGXZPHKP-UHFFFAOYSA-N	No	4.1	247.878	0
6918154	ZATOSETRON			C19H25ClN2O2	CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C	SPKBYQZELVEOLL-GOOCMWNKSA-N	No	3.7	348.16	0
12066	2,6-DICHLORO-4-NITROPHENOL			C6H3Cl2NO3	C1=C(C=C(C(=C1Cl)O)Cl)[N+](=O)[O-]	PXSGFTWBZNPNIC-UHFFFAOYSA-N	No	2.9	206.949	0
55182	Cetirizine dihydrochloride	D00664		C21H27Cl3N2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl	PGLIUCLTXOYQMV-UHFFFAOYSA-N	Yes	NA	460.109	0
6033664	Flumethrin	D07970		C28H22Cl2FNO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C	YXWCBRDRVXHABN-JCMHNJIXSA-N	No	7.6	509.096	0
123963	3-hydroxymethylantipyrine		HMDB0013840	C11H12N2O2	CN1C(=CC(=O)N1C2=CC=CC=C2)CO	JBJKAGOWIZGVTR-UHFFFAOYSA-N	No	-0.9	204.09	0
20172	Chromotrope 2R			C16H10N2Na2O8S2	C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O.[Na+].[Na+]	GXEAXHYQKZAJGB-UHFFFAOYSA-L	Yes	NA	467.967	0
153099	BLT Esterase			C21H26N2O3S	C1=CC=C(C=C1)COC(=O)NC(CCCCN)C(=O)SCC2=CC=CC=C2	FIWAQJRIROPAEC-IBGZPJMESA-N	No	3.6	386.166	0
35329	BITOLTEROL MESYLATE	D00684		C29H35NO8S	CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C.CS(=O)(=O)O	HODFCFXCOMKRCG-UHFFFAOYSA-N	Yes	NA	557.208	0
3762	isoetharine	"C07053;D04625"	HMDB0014366	C13H21NO3	CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C	HUYWAWARQUIQLE-UHFFFAOYSA-N	No	1.7	239.152	0
164695	Leucomethylene blue	C05721		C16H19N3S	CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C	QTWZICCBKBYHDM-UHFFFAOYSA-N	No	3.9	285.13	0
23670592	Potassium ethoxide			C2H5KO	CC[O-].[K+]	RPDAUEIUDPHABB-UHFFFAOYSA-N	Yes	NA	83.998	0
16142364	UNII-2Q3V77H73V			C107H165N35O34S2	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)C(C)CC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C	AYCBRUDZNRVKGK-GWLSAQFNSA-N	No	-11.8	2549.173	0
5283748	SECALCIFEROL	"C07712;D00628"		C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-XRWYNYHCSA-N	No	5	416.329	0
10143607	Citc-dtpa			C22H28N4O10S	C1=CC(=CC=C1CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N=C=S	VAOYPHGXHKUTHC-UHFFFAOYSA-N	No	-5.1	540.153	0
54675769	novobiocin	C05080	HMDB0015185	C31H36N2O11	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O	YJQPYGGHQPGBLI-KGSXXDOSSA-N	No	3.3	612.232	0
163664	ACRIP			C57H80N12O9	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CC(C(CC2CCCCC2)NC(=O)C(CC3=NC=CN3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C5CCCN5C(=O)C(CC6=CN=CN6)NC(=O)CC(C)C)O	RJAVXZVSWBQSPN-UHFFFAOYSA-N	No	5	1076.617	0
2365	beta-propiolactone	"D05630;C19297"		C3H4O2	C1COC1=O	VEZXCJBBBCKRPI-UHFFFAOYSA-N	No	-0.2	72.021	0
667601	Tyrphostin A47			C10H8N2O2S	C1=CC(=C(C=C1C=C(C#N)C(=S)N)O)O	ZGHQGWOETPXKLY-XVNBXDOJSA-N	No	1	220.031	0
12630	Diamfen hydrochloride			C19H25ClN2O2	CC[NH+](CC)CCOC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2.[Cl-]	UXZQBAUCVHFILC-UHFFFAOYSA-N	Yes	NA	348.16	0
128382	Nhac-hexadecyl			C25H45N3O5	CCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O	GOWMBYUZXIZENX-CAUSLRQDSA-N	No	6	467.336	0
596	.beta.-Arabinosylcytosine			C9H13N3O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	UHDGCWIWMRVCDJ-UHFFFAOYSA-N	No	-2.1	243.086	0
78649	IN 267			C19H24Br2N2	C[N+](C)(C)CCC[N+]1=CC2=CC=CC=C2C3=CC=CC=C31.[Br-].[Br-]	PMWFVHVKRYLNKN-UHFFFAOYSA-L	Yes	NA	440.029	0
129676309	glutamine bicarbonate			C6H10N2O6	C(CC(=O)N)C(C(=O)OOC(=O)O)N	LYLBCAGRKCSTQL-UHFFFAOYSA-N	No	-3.7	206.054	0
6032	kanamycin	C01822	HMDB0015303	C18H36N4O11	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N	SBUJHOSQTJFQJX-NOAMYHISSA-N	No	-6.9	484.238	0
3242	Mepirizole	D01394		C11H14N4O2	CC1=CC(=NC(=N1)N2C(=CC(=N2)C)OC)OC	RHAXSHUQNIEUEY-UHFFFAOYSA-N	No	1.3	234.112	0
452566	alpha-CDS			C36H60O84S18	C(C1C2C(C(C(O1)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(OC(C(C4OS(=O)(=O)O)OS(=O)(=O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC6C(OC(C(C6OS(=O)(=O)O)OS(=O)(=O)O)OC7C(OC(O2)C(C7OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O	SPIUHJINJWTDQE-UHFFFAOYSA-N	No	-19.8	2411.54	0
157561	augustine			C17H19NO4	COC1CC2C3(CCN2CC4=CC5=C(C=C43)OCO5)C6C1O6	QLRRUWXMMVXORS-NRKLIOEPSA-N	No	1.4	301.131	0
161200	N-Methylimipramine			C20H27N2+	C[N+](C)(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	KUBAYUCQNCPIHS-UHFFFAOYSA-N	No	5.4	295.217	1
14309	p-hydroxymercuribenzoic acid			C7H7HgO3	C1=CC(=CC=C1C(=O)O)[Hg].O	NBCQBGBECVUZMK-UHFFFAOYSA-N	Yes	NA	341.01	0
443380	candoxatrilat	D03349		C20H33NO7	COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O	ACZWIDANLCXHBM-PCKAHOCUSA-N	No	1.3	399.226	0
220401	Demecolcine			C21H25NO5	CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	NNJPGOLRFBJNIW-HNNXBMFYSA-N	No	1.4	371.173	0
2403	Ro 31-7549			C24H22N4O2	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN	UQHKJRCFSLMWIA-UHFFFAOYSA-N	No	2.1	398.174	0
18830	ORNIPRESSIN			C45H63N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN)C(=O)NCC(=O)N	MUNMIGOEDGHVLE-UHFFFAOYSA-N	No	-4.2	1041.416	0
6436405	Pyrantel citrate			C17H22N2O7S	CN1CCCN=C1C=CC2=CC=CS2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	YJGGCARNRYGSPA-IPZCTEOASA-N	Yes	NA	398.115	0
132421	Odapipam			C19H20ClNO2	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OCC4)O)Cl	SKMVRXPBCSTNKE-MRXNPFEDSA-N	No	4	329.118	0
10313496	choline lactate			C8H19NO4	CC(C(=O)[O-])O.C[N+](C)(C)CCO	MIFGTXFTLQVWJW-UHFFFAOYSA-M	Yes	NA	193.131	0
3074	Dilazep	D07843		C31H44N2O10	COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC	QVZCXCJXTMIDME-UHFFFAOYSA-N	No	4.1	604.3	0
46707	IN 266			C17H25Br2N3O	CC(=O)NC1=C[N+](=CC2=CC=CC=C21)CCC[N+](C)(C)C.[Br-].[Br-]	UWVYIEXDBDLRBV-UHFFFAOYSA-M	Yes	NA	447.034	0
72036	Fluparoxan			C10H10FNO2	C1C2C(CN1)OC3=C(O2)C=CC=C3F	XSOUHEXVEOQRKJ-IUCAKERBSA-N	No	1.2	195.07	0
3519	GUANFACINE	"C07037;D08031"	HMDB0015153	C9H9Cl2N3O	C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl	INJOMKTZOLKMBF-UHFFFAOYSA-N	No	2	245.012	0
92974	droxidopa	D01277		C9H11NO5	C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O	QXWYKJLNLSIPIN-JGVFFNPUSA-N	No	-3.2	213.064	0
241902	Vinblastine sulfate	"C11626;D01068"		C46H60N4O13S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	KDQAABAKXDWYSZ-JKDPCDLQSA-N	Yes	NA	908.388	0
6437086	Linoleylanilide			C24H37NO	CCCCCC=CCC=CCCCCCCCC(=O)NC1=CC=CC=C1	HFRLHSQAZLWVEE-HZJYTTRNSA-N	No	8.2	355.288	0
213013	Boscalid	C18547		C18H12Cl2N2O	C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl	WYEMLYFITZORAB-UHFFFAOYSA-N	No	4.9	342.033	0
5388713	Visoltricin			C13H18N2O2	CC(=CCC1=C(N(C=N1)C)C=CC(=O)OC)C	LFPQYOYKAPGCGM-BQYQJAHWSA-N	No	2.3	234.137	0
135562690	Neosaxitoxin	C17208	HMDB0029369	C10H17N7O5	C1CN2C(=[N+](C(C3C2(C1(O)O)NC(=N3)N)COC(=O)N)[O-])N	BBWULCNJOJRQBM-HGRQIUPRSA-N	No	-5.8	315.129	0
26533	TILETAMINE	D08596		C12H17NOS	CCNC1(CCCCC1=O)C2=CC=CS2	QAXBVGVYDCAVLV-UHFFFAOYSA-N	No	2	223.103	0
35775	ZOLAZEPAM			C15H15FN4O	CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C	GDSCFOSHSOWNDL-UHFFFAOYSA-N	No	1.7	286.123	0
71231	Sarmazenil	D08507		C15H14ClN3O3	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3Cl)C	WSDBAFQWNWJTNG-UHFFFAOYSA-N	No	1.5	319.072	0
23669229	Caffeine sodium benzoate	"C13403;D02409"		C15H15N4NaO4	CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)[O-].[Na+]	JWBPVFVNISJVEM-UHFFFAOYSA-M	Yes	NA	338.099	0
1959	Calcimycin			C29H37N3O6	CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC	HIYAVKIYRIFSCZ-UHFFFAOYSA-N	No	5.9	523.268	0
9877168	Amphocil			C74H119NO21S	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O.CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C	PCTMTFRHKVHKIS-BMFZQQSSSA-N	Yes	NA	1389.8	0
23667642	Diclofenac potassium	D00903		C14H10Cl2KNO2	C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl.[K+]	KXZOIWWTXOCYKR-UHFFFAOYSA-M	Yes	NA	332.973	0
5311390	Ici 185,282			C18H21F3O5	C1C(C(OC(O1)C(F)(F)F)C2=CC=CC=C2O)CC=CCCCC(=O)O	ZWAVGFSZMACJHA-PMNBYGLBSA-N	No	3.5	374.134	0
9841699	CHEMBL2074988			C21H27NO2S	CCCCC1(CS(=O)(=O)C2=CC=CC=C2C(N1)C3=CC=CC=C3)CC	RUWCWTXHTOBJIA-NHCUHLMSSA-N	No	4.6	357.176	0
13990078	Homocholic acid			C25H42O5	CC(CCCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	XOUBHVKCXRSUEN-SRNOMOOLSA-N	No	4.1	422.303	0
6409	2,2,2-TRIFLUOROETHANOL		HMDB0059596	C2H3F3O	C(C(F)(F)F)O	RHQDFWAXVIIEBN-UHFFFAOYSA-N	No	0.4	100.014	0
41368	TRIADIMENOL	C11127		C14H18ClN3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O	BAZVSMNPJJMILC-UHFFFAOYSA-N	No	3.1	295.109	0
8560	DIALLYL PHTHALATE			C14H14O4	C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C	QUDWYFHPNIMBFC-UHFFFAOYSA-N	No	3.2	246.089	0
5479529	cefuroxime	"C06894;D00262"	HMDB0015244	C16H16N4O8S	CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	JFPVXVDWJQMJEE-IZRZKJBUSA-N	No	-0.2	424.069	0
2557	carbazochrome	D01864		C10H12N4O3	CN1CC(C2=CC(=C(C=C21)O)N=NC(=O)N)O	SSCSSDNTQJGTJT-UHFFFAOYSA-N	No	0	236.091	0
135524781	Carbazochrome Sodium	D01525		C10H17N4NaO8S	CN1C(CC2=CC(=C(C=C21)O)N=NC(=O)N)S(=O)(=O)[O-].O.O.O.[Na+]	OYJPFDKOYUZMCM-UHFFFAOYSA-M	Yes	NA	376.066	0
135705561	carbazochrome sodium sulfonate			C10H11N4NaO5S	CN1C(CC2=CC(=C(C=C21)O)N=NC(=O)N)S(=O)(=O)[O-].[Na+]	PDZKPUQLQNDXMQ-UHFFFAOYSA-M	Yes	NA	322.035	0
11949597	S-oxide			C7H7NOS	C1=CC=C(C=C1)C(=N)SO	RCCPEORTSYDPMB-UHFFFAOYSA-N	No	1.5	153.025	0
9568620	Azumolene			C13H9BrN4O3	C1C(=O)NC(=O)N1N=CC2=NC=C(O2)C3=CC=C(C=C3)Br	SEGCNGONCZQFDW-OMCISZLKSA-N	No	1.9	347.986	0
5311219	ENISOPROST	D03999		C22H36O5	CCCCC(C)(CC=CC1C(CC(=O)C1CCC=CCCC(=O)OC)O)O	CIBHDGPIOICRGX-ZQCHCGQNSA-N	No	2.9	380.256	0
16132429	Sarafotoxin 6c			C103H147N27O37S5	CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC(=O)N)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CC(=O)N)CC(=O)O)CCSC)C(C)O)CC(=O)O)CCC(=O)O)CCC(=O)O)C(C)O)N	LXPHPKVWHQLBBA-UHFFFAOYSA-N	No	-9.3	2514.909	0
16133801	BQ3020			C95H138N20O25S	CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C	KBQLINQFUQUHIY-SGOWJZKMSA-N	No	1.8	1991.99	0
20057286	Ganglioside GM3		HMDB0004845	C59H108N2O21	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	UIKPUUZBQYTDRX-TZRPUUGGSA-N	No	7.7	1180.744	0
818352	5-(methoxycarbonyl)thiophene-2-carboxylic acid			C7H6O4S	COC(=O)C1=CC=C(S1)C(=O)O	HYHZGBOWRWIEGW-UHFFFAOYSA-N	No	1.6	185.999	0
12039	chorismic acid	C00251	HMDB0012199	C10H10O6	C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O	WTFXTQVDAKGDEY-HTQZYQBOSA-N	No	0.2	226.048	0
5864210	Etiopurpurin			C37H44N4O2	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C5=C6C(C(C(=N6)C=C1N2)C)(C(=C5)C(=O)OCC)CC)C)CC)C)CC)C	ISVXIZFUEUVXPG-UHFFFAOYSA-N	No	7.8	576.346	0
25108539	D-VLR-AFC			C27H38F3N7O5	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)C(C(C)C)N	TZVXRHVBYKVNOR-CNNODRBYSA-N	No	1.6	597.289	0
1133	mercaptoacetic acid	C02086		C2H4O2S	C(C(=O)O)S	CWERGRDVMFNCDR-UHFFFAOYSA-N	No	0.1	91.993	0
126364	S-2366			C22H30N8O6	C1CC(N(C1)C(=O)C2CCC(=O)N2)C(=O)NC(CCCN=C(N)N)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]	WPVINHLVHHPBMK-ULQDDVLXSA-N	No	-1	502.229	0
9002	Tiron free acid		HMDB0029845	C6H6O8S2	C1=C(C=C(C(=C1S(=O)(=O)O)O)O)S(=O)(=O)O	XXAXVMUWHZHZMJ-UHFFFAOYSA-N	No	-0.7	269.95	0
6450100	Dgla-TG			C63H104O6	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC	PMEABGYOVGWCSQ-XQKNJCGWSA-N	No	21.5	956.783	0
7505	BENZONITRILE	C09814		C7H5N	C1=CC=C(C=C1)C#N	JFDZBHWFFUWGJE-UHFFFAOYSA-N	No	1.6	103.042	0
135398748	penciclovir	"C07417;D05407"	HMDB0014444	C10H15N5O3	C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N	JNTOCHDNEULJHD-UHFFFAOYSA-N	No	-1.9	253.117	0
72475	Pneumocandin Bo			C50H80N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O	DQXPFAADCTZLNL-YSHLLHMASA-N	No	0.5	1064.564	0
3374	flumequine	D02302	HMDB0041895	C14H12FNO3	CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O	DPSPPJIUMHPXMA-UHFFFAOYSA-N	No	2.9	261.08	0
56208	Sarafloxacin	D08506	HMDB0039526	C20H17F2N3O3	C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F	XBHBWNFJWIASRO-UHFFFAOYSA-N	No	0.3	385.124	0
216262	Lenapenem			C18H29N3O5S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(CCNC)O)C(=O)O)C(C)O	PZLOCBSBEUDCPF-YJIVIRPOSA-N	No	-2.5	399.183	0
71339	Biapenem	"C11268;D01057"		C15H18N4O4S	CC1C2C(C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])C(C)O	MRMBZHPJVKCOMA-YJFSRANCSA-N	No	1.4	350.105	0
4474062	FLOSEQUINAN	D04195		C11H10FNO2S	CN1C=C(C(=O)C2=C1C=C(C=C2)F)S(=O)C	UYGONJYYUKVHDD-UHFFFAOYSA-N	No	1.1	239.042	0
64947	Methyl alpha-D-glucopyranoside			C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-ZFYZTMLRSA-N	No	-2.2	194.079	0
10619	Mepiperphenidyl			C19H32BrNO	CC(C)C(C1=CC=CC=C1)C(CC[N+]2(CCCCC2)C)O.[Br-]	CALMOSBYAPVNLT-UHFFFAOYSA-M	Yes	NA	369.167	0
7261	2,4-Diaminotoluene	C14401	HMDB0041799	C7H10N2	CC1=C(C=C(C=C1)N)N	VOZKAJLKRJDJLL-UHFFFAOYSA-N	No	0.1	122.084	0
10356	3,5-DIMETHYLBENZOIC ACID			C9H10O2	CC1=CC(=CC(=C1)C(=O)O)C	UMVOQQDNEYOJOK-UHFFFAOYSA-N	No	2.2	150.068	0
21716068	benzodiazepine diazepam			C25H21ClN4O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC=NN2	BVPCCMLOZJOZBE-UHFFFAOYSA-N	Yes	NA	428.14	0
62683	RUBIDIUM CHLORIDE			ClRb	[Cl-].[Rb+]	FGDZQCVHDSGLHJ-UHFFFAOYSA-M	Yes	NA	119.881	0
115282	15883-20-2		HMDB0060725	C14H20N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2	SILRCGDPZGQJOQ-UHFFFAOYSA-N	No	2.3	232.158	0
5827	N-(4-Methoxyphenyl)acetamide			C9H11NO2	CC(=O)NC1=CC=C(C=C1)OC	XVAIDCNLVLTVFM-UHFFFAOYSA-N	No	1.1	165.079	0
5360596	Chlorin e6		HMDB0059948	C34H36N4O6	CCC1=C2C=C3C(=C(C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=CC(=C1C)N2)N5)C=C)C)C)CCC(=O)O)CC(=O)O)C(=O)O)C	OYINILBBZAQBEV-UHFFFAOYSA-N	No	4.6	596.263	0
4126474	Calcein-AM			C46H46N2O23	CC(=O)OCOC(=O)CN(CC1=C(C=CC2=C1OC3=C(C24C5=CC=CC=C5C(=O)O4)C=CC(=C3CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC(=O)C)OC(=O)C)CC(=O)OCOC(=O)C	XKFSBWQWNMZWFA-UHFFFAOYSA-N	No	2.9	994.249	0
54360	AZELASTINE HYDROCHLORIDE	D00659		C22H25Cl2N3O	CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl.Cl	YEJAJYAHJQIWNU-UHFFFAOYSA-N	Yes	NA	417.137	0
104769	Esmolol hydrochloride	D00644		C16H26ClNO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O.Cl	GEKNCWBANDDJJL-UHFFFAOYSA-N	Yes	NA	331.155	0
28061	Ornidazole	D05274		C7H10ClN3O3	CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-]	IPWKIXLWTCNBKN-UHFFFAOYSA-N	No	0.6	219.041	0
25078429	Cetrorelix acetate	D01685		C72H96ClN17O16	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C.CC(=O)O	KFEFLCOCAHJBEA-ANRVCLKPSA-N	Yes	NA	1489.691	0
3295461	Serine ethanolamine phosphate		HMDB0031950	C5H13N2O6P	C(COP(=O)(O)OCC(C(=O)O)N)N	UQDJGEHQDNVPGU-UHFFFAOYSA-N	No	-7.8	228.051	0
11364848	diastereomeric mixture			C29H41FN2O5S	CC(C1=CC(=C(C=C1)NS(=O)(=O)C)F)C(=O)NCC(CC2=CC=C(C=C2)C(C)(C)C)COC(=O)C(C)(C)C	VUJKAHHLCSGVDB-UHFFFAOYSA-N	No	5.9	548.272	0
15250	Ibufenac	D01963		C12H16O2	CC(C)CC1=CC=C(C=C1)CC(=O)O	CYWFCPPBTWOZSF-UHFFFAOYSA-N	No	3.1	192.115	0
5139	s-ethylisothiourea			C3H8N2S	CCSC(=N)N	VFIZBHJTOHUOEK-UHFFFAOYSA-N	No	0.5	104.041	0
1534	2-amino-5,6-dihydro-6-methyl-4h-1,3-thiazine			C5H10N2S	CC1CCN=C(S1)N	BATVOUKHGLKDGQ-UHFFFAOYSA-N	No	0.6	130.056	0
65637	Zatebradine			C26H36N2O5	CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CCC3=CC(=C(C=C3)OC)OC	KEDQCFRVSHYKLR-UHFFFAOYSA-N	No	3.6	456.262	0
160338	Exosurf neonatal			C73H142NO12P	CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O.C=O.C1CO1	ZDDAZGQRVDTIEP-QEXHLBBPSA-N	Yes	NA	1256.027	0
102312389	TTF-1			C22H33NS7	CCCCCCSC1=C(SC(=C2SC(=C(S2)SC)CCC#N)S1)SCCCCCC	QPEGAWQMGXSOKS-UHFFFAOYSA-N	No	9.3	535.066	0
122082	Tenax GC			C20H18O	CC1=CC(=C(C(=C1)C2=CC=CC=C2)OC)C3=CC=CC=C3	TWADJGWUKGOPFG-UHFFFAOYSA-N	No	5.5	274.136	0
21116124	Testodur			C26H38O3	CC12CCC3C(C1CCC2OC(=O)C4CCCCC4)CCC5=CC(=O)CCC35C	YKNXICSCSYLTHK-IXKNJLPQSA-N	No	6	398.282	0
12133250	Epitestosterone sulfate			C19H28O5S	CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=CC(=O)CCC34C	WAQBISPOEAOCOG-KZYORJDKSA-N	No	2.9	368.166	0
21894497	aceton-methanol			C4H10O2	CC(=O)C.CO	NIQQIJXGUZVEBB-UHFFFAOYSA-N	Yes	NA	90.068	0
49866839	S-oxocysteine			C3H7NO3S	C(C(C(=O)O)N)S=O	BHLMCOCHAVMHLD-REOHCLBHSA-N	No	-4.2	137.015	0
11979316	Vasopressins	D00101		C92H130N28O24S4	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N.C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	JLTCWSBVQSZVLT-UHFFFAOYSA-N	Yes	NA	2138.87	0
84046	Pingyangmycin			C57H89N19O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O	QYOAUOAXCQAEMW-UHFFFAOYSA-N	No	-8.8	1439.592	0
114948	Dihydroergocryptine	D07835		C32H43N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	PBUNVLRHZGSROC-VTIMJTGVSA-N	No	3.1	577.326	0
123643	T-kinin	C16008		C59H89N17O14	CCC(C)C(C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O)N	GKCWYHPGFSRBQV-WRBAKOPXSA-N	No	-5	1259.677	0
65532	N-Acetylpenicillamine			C7H13NO3S	CC(=O)NC(C(=O)O)C(C)(C)S	MNNBCKASUFBXCO-YFKPBYRVSA-N	No	0.1	191.062	0
1574	2-Methyl-5-hydroxytryptamine	C13665		C11H14N2O	CC1=C(C2=C(N1)C=CC(=C2)O)CCN	WYWNEDARFVJQSG-UHFFFAOYSA-N	No	1.4	190.111	0
3793118	diethylammonium			C4H12N+	CC[NH2+]CC	HPNMFZURTQLUMO-UHFFFAOYSA-O	No	0.6	74.097	1
104729	Cobalt(2+)	C00175	HMDB0000608	Co+2	[Co+2]	XLJKHNWPARRRJB-UHFFFAOYSA-N	No	NA	58.933	2
47795	66000-40-6			C10H10F3N3	C1CN(N=C1N)C2=CC=CC(=C2)C(F)(F)F	CPXGGWXJNQSFEP-UHFFFAOYSA-N	No	1.8	229.083	0
5311242	carbacyclin			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	XZFRIPGNUQRGPI-WLPVIMDJSA-N	No	3.2	350.246	0
16130957	Ganirelix	D08010		C80H113ClN18O13	CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC	GJNXBNATEDXMAK-PFLSVRRQSA-N	No	5.4	1568.842	0
10943	1,3-DICHLOROBENZENE	C19397	HMDB0059855	C6H4Cl2	C1=CC(=CC(=C1)Cl)Cl	ZPQOPVIELGIULI-UHFFFAOYSA-N	No	3.5	145.969	0
61672	VANADATE ION			O4V-3	[O-][V](=O)([O-])[O-]	LSGOVYNHVSXFFJ-UHFFFAOYSA-N	No	NA	114.924	-3
4076	mescaline	C06546		C11H17NO3	COC1=CC(=CC(=C1OC)OC)CCN	RHCSKNNOAZULRK-UHFFFAOYSA-N	No	0.7	211.121	0
1969	2,2'-Azobis(2-amidinopropane)			C8H18N6	CC(C)(C(=N)N)N=NC(C)(C)C(=N)N	CCTFAOUOYLVUFG-UHFFFAOYSA-N	No	-0.2	198.159	0
8061	VALERONITRILE		HMDB0040173	C5H9N	CCCCC#N	RFFFKMOABOFIDF-UHFFFAOYSA-N	No	1.1	83.073	0
11369954	linoleic acid hydroperoxide			C18H32O3	CCCCCC=CCC=CCCCCCCCC(=O)OO	DRKSTAFYCRUMEE-HZJYTTRNSA-N	No	6.4	296.235	0
5102882	Sodium alginate			C6H9NaO7	C1(C(C(OC(C1O)O)C(=O)[O-])O)O.[Na+]	MSXHSNHNTORCAW-UHFFFAOYSA-M	Yes	NA	216.025	0
122827	5-Ethyl-1-(ethoxymethyl)-6-(phenylselenenyl)uracil			C15H18N2O3Se	CCC1=C(N(C(=O)NC1=O)COCC)[Se]C2=CC=CC=C2	IGFIJVXZVHIJST-UHFFFAOYSA-N	No	NA	354.048	0
65242	Nojirimycin	C06763		C6H13NO5	C(C1C(C(C(C(N1)O)O)O)O)O	BGMYHTUCJVZIRP-GASJEMHNSA-N	No	-2.9	179.079	0
440950	beta-cellotriose			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-CSHPIKHBSA-N	No	-6.9	504.169	0
122174006	BCECF acid			C54H40O22	C1=CC2=C(C=C1C(=O)O)C3(C4=CC(=C(C=C4OC5=CC(=C(C=C53)CCC(=O)O)O)O)CCC(=O)O)OC2=O.C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=CC(=C(C=C4OC5=CC(=C(C=C35)CCC(=O)O)O)O)CCC(=O)O	RZFSVSQVNQXHLI-UHFFFAOYSA-N	Yes	NA	1040.201	0
119042	4-Nitrophenyl vinyl ether			C8H7NO3	C=COC1=CC=C(C=C1)[N+](=O)[O-]	XTVUXNLJQRWUBD-UHFFFAOYSA-N	No	2.5	165.043	0
8024	Vinyl ether	C17721		C4H6O	C=COC=C	QYKIQEUNHZKYBP-UHFFFAOYSA-N	No	1.3	70.042	0
69840	Phenyl vinyl ether			C8H8O	C=COC1=CC=CC=C1	NHOGGUYTANYCGQ-UHFFFAOYSA-N	No	2.6	120.058	0
8108	n-Butyl vinyl ether			C6H12O	CCCCOC=C	UZKWTJUDCOPSNM-UHFFFAOYSA-N	No	2.1	100.089	0
92859	3,5-Diiodo-L-thyronine			C15H13I2NO4	C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I	ZHSOTLOTTDYIIK-ZDUSSCGKSA-N	No	1.1	524.893	0
6496	Divinyl sulfone			C4H6O2S	C=CS(=O)(=O)C=C	AFOSIXZFDONLBT-UHFFFAOYSA-N	No	0.6	118.009	0
65435	Pelanserin			C21H24N4O2	C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3NC2=O)C4=CC=CC=C4	WPKPLSFHHBBLRY-UHFFFAOYSA-N	No	2.6	364.19	0
6055	Phenaminum	D02074		C18H28N2O4S	CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O	PYHRZPFZZDCOPH-UHFFFAOYSA-N	Yes	NA	368.177	0
3047716	METESIND			C23H24N4O3S	CN(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)C3=C4C=CC=C5C4=C(C=C3)N=C5N	CVEGTZWWWRJCFK-UHFFFAOYSA-N	No	2.2	436.157	0
12992	2,5-DIMETHYL-2,4-HEXADIENE		HMDB0061902	C8H14	CC(=CC=C(C)C)C	DZPCYXCBXGQBRN-UHFFFAOYSA-N	No	3.6	110.11	0
15192	1-DODECANESULFONIC ACID			C12H26O3S	CCCCCCCCCCCCS(=O)(=O)O	LDMOEFOXLIZJOW-UHFFFAOYSA-N	No	4.7	250.16	0
5351457	Filipin			C35H58O11	CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O	IMQSIXYSKPIGPD-JUDYZCJOSA-N	No	3.2	654.398	0
1367	1-aminobenzotriazole			C6H6N4	C1=CC=C2C(=C1)N=NN2N	JCXKHYLLVKZPKE-UHFFFAOYSA-N	No	0.9	134.059	0
104845	Alphaxalone	"C13803;D07282"		C21H32O3	CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C	DUHUCHOQIDJXAT-OLVMNOGESA-N	No	3.2	332.235	0
23715175	61788-39-4			C3H2NNa	[CH-]=CC#N.[Na+]	NTOWCTQVNUDKBY-UHFFFAOYSA-N	Yes	NA	75.008	0
7677	N-(2-Hydroxyethyl)piperazine			C6H14N2O	C1CN(CCN1)CCO	WFCSWCVEJLETKA-UHFFFAOYSA-N	No	-1.1	130.111	0
44073	Acifluorfen		HMDB0037112	C14H7ClF3NO5	C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O	NUFNQYOELLVIPL-UHFFFAOYSA-N	No	3	360.996	0
3000603	789-61-7			C10H13N5O3S	C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O	SCVJRXQHFJXZFZ-KVQBGUIXSA-N	No	-0.8	283.074	0
129367	106562-32-7			C12H11NO4	CC1=C(C(=O)OC2=C1C=CC(=C2)N)CC(=O)O	QEQDLKUMPUDNPG-UHFFFAOYSA-N	No	0.6	233.069	0
2247	astemizole	"C06832;D00234"	HMDB0014775	C28H31FN4O	COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F	GXDALQBWZGODGZ-UHFFFAOYSA-N	No	6	458.248	0
3789874	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-UHFFFAOYSA-N	No	-0.4	540.184	0
9297	ALLYLISOPROPYLACETAMIDE			C8H15NO	CC(C)C(CC=C)C(=O)N	HINLFAQOKAHXOD-UHFFFAOYSA-N	No	1.5	141.115	0
566410	Carbophenothion Sulfoxide			C11H16ClO3PS3	CCOP(=S)(OCC)SCS(=O)C1=CC=C(C=C1)Cl	LAHNDTNSNGVHPJ-UHFFFAOYSA-N	No	3.6	357.969	0
86289069	Octreotide			C49H66N10O10S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	DEQANNDTNATYII-FLDZURHUSA-N	No	1	1018.44	0
3081207	ACETAMINOPHEN, BUTALBITAL, AND CAFFEINE			C27H35N7O7	CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C.CC(=O)NC1=CC=C(C=C1)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C	KJNFMGMNZKFGIE-UHFFFAOYSA-N	Yes	NA	569.26	0
3033821	PANADIPLON	D05346		C18H17N5O2	CC(C)N1C2=CC=CC=C2N3C=NC(=C3C1=O)C4=NOC(=N4)C5CC5	ZGEGOFCLSWVVKG-UHFFFAOYSA-N	No	2.4	335.138	0
14526	2-Hydroxyquinoxaline			C8H6N2O	C1=CC=C2C(=C1)NC(=O)C=N2	FFRYUAVNPBUEIC-UHFFFAOYSA-N	No	0.8	146.048	0
9934870	L-659989			C24H32O8S	CCCOC1=C(C=C(C=C1S(=O)(=O)C)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC	NZWPFJNQOZFEDT-ROUUACIJSA-N	No	3.6	480.182	0
78978	Perfluorooctanoyl chloride			C8ClF15O	C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl	AQQBRCXWZZAFOK-UHFFFAOYSA-N	No	5.9	431.94	0
8064	1,4-BUTANEDIOL			C4H10O2	C(CCO)CO	WERYXYBDKMZEQL-UHFFFAOYSA-N	No	-0.8	90.068	0
14347	4-Hydroxybenzophenone	C14230		C13H10O2	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O	NPFYZDNDJHZQKY-UHFFFAOYSA-N	No	3.1	198.068	0
24007	SELENIUM DIOXIDE			O2Se	O=[Se]=O	JPJALAQPGMAKDF-UHFFFAOYSA-N	No	NA	111.906	0
56843811	Miotoxin A			C29H38O9	CC1=CC2C3(CC1)COC(=O)C=C(C(COC(C=CC=CC(=O)OC4C3(C5(CO5)C(C4)O2)C)C(C)O)O)C	XHEPXCWCOGMKMI-BKEOKNCFSA-N	No	1.3	530.252	0
8295	Tris(2-chloroethyl) phosphate	C14445		C6H12Cl3O4P	C(CCl)OP(=O)(OCCCl)OCCCl	HQUQLFOMPYWACS-UHFFFAOYSA-N	No	1.3	283.954	0
8345	BIS(2-BUTOXYETHYL) PHTHALATE	C15438		C20H30O6	CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC	CMCJNODIWQEOAI-UHFFFAOYSA-N	No	4.4	366.204	0
101256	Hernandion			C22H22O7	COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O	ZGLXUQQMLLIKAN-CAYVGHNUSA-N	No	3.1	398.137	0
132744	SQ 31906			C23H36O7	CCC(C)C(=O)OC1CC=CC2=CC(C(C(C12)CCC(CC(CC(=O)O)O)O)C)O	HIZIJHNJVQOXLO-WYBDZFSYSA-N	No	2.2	424.246	0
64142	Nelfinavir mesylate	"C08091;D00899"		C33H49N3O7S2	CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O.CS(=O)(=O)O	NQHXCOAXSHGTIA-SKXNDZRYSA-N	Yes	NA	663.301	0
60703	Eliprodil			C20H23ClFNO	C1CN(CCC1CC2=CC=C(C=C2)F)CC(C3=CC=C(C=C3)Cl)O	GGUSQTSTQSHJAH-UHFFFAOYSA-N	No	4.5	347.145	0
71264	Tiracizine	D07164		C21H25N3O3	CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CN(C)C)C=C1	KJAMZCVTJDTESW-UHFFFAOYSA-N	No	3.1	367.19	0
36403	Gummiferin			C31H44K2O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+]	FPJGZZYAZUKPAD-NBKMCPERSA-L	Yes	NA	846.124	0
5489013	OXYFEDRINE	D08321		C19H23NO3	CC(C(C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC	GDYUVHBMFVMBAF-LIRRHRJNSA-N	No	2.4	313.168	0
26934	Norephedrine	C02343	HMDB0001942	C9H13NO	CC(C(C1=CC=CC=C1)O)N	DLNKOYKMWOXYQA-VXNVDRBHSA-N	No	0.8	151.1	0
108106	11-Hydroxyandrostenedione			C19H26O3	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4=O)C)O	WSCUHXPGYUMQEX-CRIVMUBDSA-N	No	1.6	302.188	0
6437055	1-Oleoyl-2-acetyl-sn-glycerol			C23H42O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)C	PWTCCMJTPHCGMS-YRBAHSOBSA-N	No	6.9	398.303	0
4418610	Fmrfamide			C29H42N8O4S	CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)N	WCSPDMCSKYUFBX-UHFFFAOYSA-N	No	0.1	598.305	0
6917059	Concanamycin			C39H64O10	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)O)O)O)OC)C)C)O	YNZXLMPHTZVKJN-VBKCWIKWSA-N	No	6.1	692.45	0
6444206	Elaiophylin			C54H88O18	CCC1C(OC(CC1OC2CC(C(C(O2)C)O)O)(C(C)C(C(C)C3C(C=CC=CC(=O)OC(C(C=CC=CC(=O)O3)C)C(C)C(C(C)C4(CC(C(C(O4)C)CC)OC5CC(C(C(O5)C)O)O)O)O)C)O)O)C	OSERMIPXNLXAPD-MJMYBOKFSA-N	No	7	1024.597	0
121906	Trh-gly			C18H24N6O6	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)NCC(=O)O	CSVCLHYFVGHUCM-AVGNSLFASA-N	No	-2.5	420.176	0
55362	Gusperimus	D08032		C17H37N7O3	C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O	IDINUJSAMVOPCM-UHFFFAOYSA-N	No	-2	387.296	0
434770	Spergualin			C17H37N7O4	C(CCN=C(N)N)CC(CC(=O)NC(C(=O)NCCCCNCCCN)O)O	GDVNLLJNADMLLR-UHFFFAOYSA-N	No	-3.1	403.291	0
31829	NIVALENOL			C15H20O7	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO	UKOTXHQERFPCBU-XLYGLCRNSA-N	No	-1.7	312.121	0
4820	Pilsicainide	D08377		C17H24N2O	CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3	BCQTVJKBTWGHCX-UHFFFAOYSA-N	No	2.7	272.189	0
3473	5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one		HMDB0005783	C17H26O4	CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O	NLDDIKRKFXEWBK-UHFFFAOYSA-N	No	2.5	294.183	0
3081980	1-(4-hydroxyphenyl)ethane-1,2-diol		HMDB0135785	C8H10O3	C1=CC(=CC=C1C(CO)O)O	VYRWCSXMABWFDW-UHFFFAOYSA-N	No	-0.9	154.063	0
4904	pridinol	D08418		C20H25NO	C1CCN(CC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)O	RQXCLMGKHJWMOA-UHFFFAOYSA-N	No	3.8	295.194	0
68682	Arbekacin	D07462	HMDB0015642	C22H44N6O10	C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)NC(=O)C(CCN)O)N)N	MKKYBZZTJQGVCD-XTCKQBCOSA-N	No	-6.8	552.312	0
32414	Ethyl 4-phenylpiperidine-4-carboxylate		HMDB0041958	C14H19NO2	CCOC(=O)C1(CCNCC1)C2=CC=CC=C2	QKHMFBKXTNQCTM-UHFFFAOYSA-N	No	2	233.142	0
91509	2001-96-9			C11H13NO7	C1C(C(C(C(O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O	MLJYKRYCCUGBBV-YTWAJWBKSA-N	No	-0.3	271.069	0
3080836	Lysine clonixinate	D07728		C19H25ClN4O4	CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O.C(CCN)CC(C(=O)O)N	CVNFYQCHAWFYQI-ZSCHJXSPSA-N	Yes	NA	408.156	0
23690444	SODIUM THIOGLYCOLATE			C2H3NaO2S	C(C(=O)[O-])S.[Na+]	GNBVPFITFYNRCN-UHFFFAOYSA-M	Yes	NA	113.975	0
24507	POTASSIUM SULFATE	"C13192;D01726"		K2O4S	[O-]S(=O)(=O)[O-].[K+].[K+]	OTYBMLCTZGSZBG-UHFFFAOYSA-L	Yes	NA	173.879	0
5281654	Isorhamnetin	C10084	HMDB0002655	C16H12O7	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	IZQSVPBOUDKVDZ-UHFFFAOYSA-N	No	1.9	316.058	0
5281691	Rhamnetin	C10176	HMDB0133823	C16H12O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O	JGUZGNYPMHHYRK-UHFFFAOYSA-N	No	1.9	316.058	0
70678541	Dibencozide		HMDB0002086	C72H100CoN18O17P-3	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co]	DFDCDQDATCDZSO-OUCXYWSSSA-L	Yes	NA	1578.658	-3
150901	Pregn-5-ene-3,20-dione		HMDB0062521	C21H30O2	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C	MNRHZPCIEGLWGK-LEKSSAKUSA-N	No	3.9	314.225	0
443028	Yangambin	C10894		C24H30O8	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	HRLFUIXSXUASEX-RZTYQLBFSA-N	No	2.9	446.194	0
22416599	furofuran			C6H4O2	C1=COC2=C1OC=C2	ZTYYDUBWJTUMHW-UHFFFAOYSA-N	No	1.5	108.021	0
102295776	Phosphatidylinositol-3,4-bisphosphate			C9H22NO15P3	C(CN)COP(=O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)O)O)O	RQEFSRAQUQNZAP-PZJMJUOOSA-N	No	-9.3	477.02	0
61217	1,2-PROPANEDITHIOL		HMDB0031631	C3H8S2	CC(CS)S	YGKHJWTVMIMEPQ-UHFFFAOYSA-N	No	1.2	108.007	0
135465089	eriochrome black t			C20H12N3NaO7S	C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=C4C=CC(=CC4=C(C=C3O)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]	AMMWFYKTZVIRFN-UHFFFAOYSA-M	Yes	NA	461.029	0
127113	19-Noraldosterone		HMDB0041795	C20H26O5	C1CC(C2(C1C3CCC4=CC(=O)CCC4C3C(C2)O)C=O)C(=O)CO	BIDXSZCVYXAGCG-CRGXURCLSA-N	No	0.5	346.178	0
130778	18,19-Dihydroxycorticosterone			C21H30O6	C1CC(C2(C1C3CCC4=CC(=O)CCC4(C3C(C2)O)CO)CO)C(=O)CO	LRKLVKDUKYGITM-PUGGLORVSA-N	No	-0.5	378.204	0
5938	HEXAMETHONIUM BROMIDE	D02204		C12H30Br2N2	C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-]	FAPSXSAPXXJTOU-UHFFFAOYSA-L	Yes	NA	362.076	0
92153	acetoacetyl-CoA	C00332		C25H40N7O18P3S	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	OJFDKHTZOUZBOS-CITAKDKDSA-N	No	-5.8	851.136	0
129628652	glutamine-glutamate			C10H17N3O7	C(CC(=O)N)C(C(=O)OOC(=O)C(CCC(=O)O)N)N	ZGCDPPJRJQLAMD-PRJDIBJQSA-N	No	-4.8	291.107	0
131742	Thyroxine sulfate		HMDB0002728	C15H11I4NO7S	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I)I)CC(C(=O)O)N	QYXIJUZWSSQICT-LBPRGKRZSA-N	No	1.8	856.644	0
133192	Triiodothyronine, Reverse Sulfate			C15H12I3NO7S	C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I	BWRJFXXHPZMDPS-LBPRGKRZSA-N	No	1.1	730.747	0
90044747	Benzo[alpha]pyrene			C16H8	C1=CC2=C3C(=C1)C4=C5C=CC(=C4)C3=C5C=C2	AXFBAIOSECPASO-UHFFFAOYSA-N	No	4.7	200.063	0
2787	clinofibrate	D01300		C28H36O6	CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC)C(=O)O	BMOVQUBVGICXQN-UHFFFAOYSA-N	No	7.5	468.251	0
68778668	3h-phenylalanine			C9H13NO2	CC(C(=O)O)NC1=CC=CCC1	WXSTZZVBULFWJM-ZETCQYMHSA-N	No	1.9	167.095	0
86492	Bisnorbiotin	C20384	HMDB0004821	C8H12N2O3S	C1C2C(C(S1)CCC(=O)O)NC(=O)N2	QDFGCLSCEPNVQP-VPLCAKHXSA-N	No	-0.4	216.057	0
83833	biotin sulfoxide	C20386		C10H16N2O4S	C1C2C(C(S1=O)CCCCC(=O)O)NC(=O)N2	KCSKCIQYNAOBNQ-YBSFLMRUSA-N	No	-1.3	260.083	0
440188	5'-O-beta-D-Glucosylpyridoxine	C03996		C14H21NO8	CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)CO)O)O)O	MDLTWTOQCHCLSZ-RGCYKPLRSA-N	No	-1.9	331.127	0
94364	N-Acetyl-D-cysteine			C5H9NO3S	CC(=O)NC(CS)C(=O)O	PWKSKIMOESPYIA-SCSAIBSYSA-N	No	0.4	163.03	0
3749	irbesartan	"C07469;D00523"	HMDB0015163	C25H28N6O	CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	YOSHYTLCDANDAN-UHFFFAOYSA-N	No	4.1	428.232	0
5459319	virginiamycin m1	C11299		C28H35N3O7	CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	DAIKHDNSXMZDCU-FQTGFAPKSA-N	No	2.5	525.248	0
91857956	6(3)-Deoxymaltotriose			C18H32O15	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O	VRSXSNOOHWJZDV-DZOUCCHMSA-N	No	-6.4	488.174	0
77341	4-Nitroquinoline			C9H6N2O2	C1=CC=C2C(=C1)C(=CC=N2)[N+](=O)[O-]	ZPVSFHWMXABGPU-UHFFFAOYSA-N	No	2.1	174.043	0
38207	OXAPROTILINE			C20H23NO	CNCC(CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O	FDXQKWSTUZCCTM-UHFFFAOYSA-N	No	3.6	293.178	0
441478	beta-D-Glucopyranuronic acid	C08350		C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-QIUUJYRFSA-N	No	-2.3	194.043	0
65324	Dobutamine hydrochloride	D00632		C18H24ClNO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O.Cl	BQKADKWNRWCIJL-UHFFFAOYSA-N	Yes	NA	337.144	0
5336	sulfapyridine	D02434	HMDB0015028	C11H11N3O2S	C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N	GECHUMIMRBOMGK-UHFFFAOYSA-N	No	0	249.057	0
94423	(R)-1-(o-(Allyloxy)phenoxy)-3-(isopropylamino)propan-2-ol			C15H23NO3	CC(C)NCC(COC1=CC=CC=C1OCC=C)O	CEMAWMOMDPGJMB-CYBMUJFWSA-N	No	2.1	265.168	0
3649920	3-bromo-5-chloro-2-hydroxybenzoic acid			C7H4BrClO3	C1=C(C=C(C(=C1Br)O)C(=O)O)Cl	XDHJZXVJIHAQIU-UHFFFAOYSA-N	No	3	249.903	0
4737234	40545-63-9			C10H11N3	CC1=CC=C(C=C1)C2=C(NN=C2)N	VNDBRCBZFIAMRE-UHFFFAOYSA-N	No	1.9	173.095	0
5416	Krypton			Kr	[Kr]	DNNSSWSSYDEUBZ-UHFFFAOYSA-N	No	NA	83.911	0
15331	Daminozide	C10996		C6H12N2O3	CN(C)NC(=O)CCC(=O)O	NOQGZXFMHARMLW-UHFFFAOYSA-N	No	-3.1	160.085	0
92946	3061-88-9			C12H16N2O4	CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N	ALZVPLKYDKJKQU-XVKPBYJWSA-N	No	-3.5	252.111	0
8614	2-Iodohippuric acid			C9H8INO3	C1=CC=C(C(=C1)C(=O)NCC(=O)O)I	CORFWQGVBFFZHF-UHFFFAOYSA-N	No	1	304.955	0
38264	AGENT ORANGE			C24H27Cl5O6	CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl.CCCCOC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl	OLAOGBRYSBMLAO-UHFFFAOYSA-N	Yes	NA	588.022	0
64048	Benzoyleneurea			C8H6N2O2	C1=CC=C2C(=C1)C(=O)NC(=O)N2	SDQJTWBNWQABLE-UHFFFAOYSA-N	No	0.8	162.043	0
24546	Sellaite			F2Mg	[F-].[F-].[Mg+2]	ORUIBWPALBXDOA-UHFFFAOYSA-L	Yes	NA	61.982	0
42008	cefmetazole	"C08103;D00910"	HMDB0014419	C15H17N7O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O	SNBUBQHDYVFSQF-HIFRSBDPSA-N	No	-0.6	471.045	0
441325	Amiodarone hydrochloride	D00636		C25H30ClI2NO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I.Cl	ITPDYQOUSLNIHG-UHFFFAOYSA-N	Yes	NA	681	0
114832	Aminoguanidine sulfate			CH8N4O4S	C(=NN)(N)N.OS(=O)(=O)O	XLONNWGCEFSFTN-UHFFFAOYSA-N	Yes	NA	172.027	0
5280953	HARMINE	C06538	HMDB0030311	C13H12N2O	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC	BXNJHAXVSOCGBA-UHFFFAOYSA-N	No	3.6	212.095	0
3565	harmalol	C06537	HMDB0029838	C12H12N2O	CC1=NCCC2=C1NC3=C2C=CC(=C3)O	RHVPEFQDYMMNSY-UHFFFAOYSA-N	No	1.7	200.095	0
165214	Chlorpromazine sulfone			C17H19ClN2O2S	CN(C)CCCN1C2=CC=CC=C2S(=O)(=O)C3=C1C=C(C=C3)Cl	QBZBVQGQXSKQPX-UHFFFAOYSA-N	No	3.9	350.086	0
126057	Cetylmannoside			C22H44O6	CCCCCCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O	PAEMERHSTIDLSE-RPKDUVEISA-N	No	5.7	404.314	0
23663979	AMPICILLIN SODIUM	"C13652;D02119"		C16H18N3NaO4S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C.[Na+]	KLOHDWPABZXLGI-YWUHCJSESA-M	Yes	NA	371.092	0
18526330	enoxolone		HMDB0011628	C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-WFJWTYAKSA-N	No	6.4	470.34	0
10114	GLYCYRRHETINIC ACID	"C02283;D00156"		C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-YKLVYJNSSA-N	No	6.4	470.34	0
5656	venlafaxine	"C07187;D08670"	"HMDB0005016;HMDB0061166"	C17H27NO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	PNVNVHUZROJLTJ-UHFFFAOYSA-N	No	2.9	277.204	0
125017	Desvenlafaxine	D07793	"HMDB0015646;HMDB0060532"	C16H25NO2	CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O	KYYIDSXMWOZKMP-UHFFFAOYSA-N	No	2.6	263.189	0
3033053	DEZOCINE	"C08010;D00838"	HMDB0015340	C16H23NO	CC12CCCCCC(C1N)CC3=C2C=C(C=C3)O	VTMVHDZWSFQSQP-VBNZEHGJSA-N	No	3.7	245.178	0
79076	1,2-Dinitroglycerin			C3H6N2O7	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O	GFVHBTOOPNJKLV-UHFFFAOYSA-N	No	0.7	182.018	0
6436406	Misoprostol acid			C21H36O5	CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	CNWGPXZGIIOYDL-MKYGPDKMSA-N	No	3.3	368.256	0
3082677	Mcn-A-2600			C24H34N2O2	CC(C)(COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3)O	UWWCLOVYDVNHHW-UHFFFAOYSA-N	No	3.9	382.262	0
10092293	McN-6303			C24H34N2O3	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)NCCCC(=O)O	MHZUGLUJBZRCSR-UHFFFAOYSA-N	No	1.9	398.257	0
3388	Fluphenazine decanoate	"C07956;D00793"		C32H44F3N3O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	VIQCGTZFEYDQMR-UHFFFAOYSA-N	No	9	591.311	0
54344256	vinyl mandelic acid			C10H10O3	C=CC(C1=CC=CC=C1)(C(=O)O)O	UBDWCJDDCTZFEB-UHFFFAOYSA-N	No	1.5	178.063	0
55223	TUCARESOL			C15H12O5	C1=CC(=C(C(=C1)OCC2=CC=C(C=C2)C(=O)O)C=O)O	XEDONBRPTABQFB-UHFFFAOYSA-N	No	2.6	272.068	0
4418	naftopidil	D01674		C24H28N2O3	COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=CC=CC=C43)O	HRRBJVNMSRJFHQ-UHFFFAOYSA-N	No	4.1	392.21	0
72022	Perindoprilat	C21517	HMDB0060574	C17H28N2O5	CCCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O	ODAIHABQVKJNIY-PEDHHIEDSA-N	No	0.2	340.2	0
5284484	ZINEB	C15232		C4H6N2S4Zn	C(CNC(=S)[S-])NC(=S)[S-].[Zn+2]	AMHNZOICSMBGDH-UHFFFAOYSA-L	Yes	NA	273.871	0
6852401	DIHYDROOUABAIN			C29H46O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O	ZTFGOPUOTATSAL-CFVDWFIMSA-N	No	-1.2	586.299	0
6419933	Gentamicine sulfate			C60H125N15O25S	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)N.CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC.CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)N)N)O.OS(=O)(=O)O	RDEIXVOBVLKYNT-HDZPSJEVSA-N	Yes	NA	1487.869	0
83908	Norfloxacin nicotinate	D08287		C22H23FN4O5	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.C1=CC(=CN=C1)C(=O)O	WRIFLTAYLRDENF-UHFFFAOYSA-N	Yes	NA	442.165	0
82565	10344-94-2			C12H13NO9	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O	QSUILVWOWLUOEU-GOVZDWNOSA-N	No	-0.2	315.059	0
56842155	Abelcet			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-CWYKZMODSA-N	No	0	923.488	0
3003791	Metallibure	D04975		C7H14N4S2	CC(C=C)NC(=S)NNC(=S)NC	CGFFKDRVHZIQHL-UHFFFAOYSA-N	No	1	218.066	0
2724564	2,5-DITHIOBIUREA			C2H6N4S2	C(=S)(N)NNC(=S)N	KCOYHFNCTWXETP-UHFFFAOYSA-N	No	-0.9	150.003	0
104172	52364-72-4			C20H23NO	CCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N	JPBFKTCKZLMJED-UHFFFAOYSA-N	No	6.1	293.178	0
24892726	Glucomannan	C01810		C24H42O21	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O	LUEWUZLMQUOBSB-FSKGGBMCSA-N	No	-9	666.222	0
54375520	3'-methyl-dimethylaminoazobenzene			C15H17N3	CC1=C(C(=CC=C1)N=NC2=CC=CC=C2)N(C)C	UWFKFZIKRTXLKN-UHFFFAOYSA-N	No	4.2	239.142	0
94188	Stannous tartrate			C4H4O6Sn	C(C(C(=O)[O-])O)(C(=O)[O-])O.[Sn+2]	YXTDAZMTQFUZHK-UHFFFAOYSA-L	Yes	NA	267.903	0
5247020	Oxotechnetium			OTc	O=[Tc]	BWUXDKMMCZJFAB-UHFFFAOYSA-N	No	NA	113.902	0
11680418	15-Hexadecenoic acid			C16H30O2	C=CCCCCCCCCCCCCCC(=O)O	HVODZEXFHPAFHB-UHFFFAOYSA-N	No	6.6	254.225	0
65625	Dimesna			C4H8Na2O6S4	C(CS(=O)(=O)[O-])SSCCS(=O)(=O)[O-].[Na+].[Na+]	KQYGMURBTJPBPQ-UHFFFAOYSA-L	Yes	NA	325.9	0
16205480	84434-11-7			C18H21O3P	CCOP(=O)(C1=CC=CC=C1)C(=O)C2=C(C=C(C=C2C)C)C	ZMDDERVSCYEKPQ-UHFFFAOYSA-N	No	3.9	316.123	0
56339	Fosphenytoin	"C07840;D07993"	HMDB0015417	C16H15N2O6P	C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)C3=CC=CC=C3	XWLUWCNOOVRFPX-UHFFFAOYSA-N	No	0.6	362.067	0
121967	DuP 734			C17H23BrFNO	C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)F.Br	QLZIAKMYJFJBKA-UHFFFAOYSA-N	Yes	NA	355.095	0
2372	Bevantolol		HMDB0015409	C20H27NO4	CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O	HXLAFSUPPDYFEO-UHFFFAOYSA-N	No	3	345.194	0
39324	bevantolol hydrochloride	D01369		C20H28ClNO4	CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O.Cl	FJTKCFSPYUMXJB-UHFFFAOYSA-N	Yes	NA	381.171	0
640429	PICIBANIL			C16H17N2O4S-	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C	JGSARLDLIJGVTE-MBNYWOFBSA-M	No	2.5	333.091	-1
3032732	Tributyltin			C12H27Sn	CCCC[Sn](CCCC)CCCC	PIILXFBHQILWPS-UHFFFAOYSA-N	No	NA	291.113	0
6241	Caffeine citrate	D07603		C14H18N4O9	CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	RCQXSQPPHJPGOF-UHFFFAOYSA-N	Yes	NA	386.107	0
11672602	83461-56-7			C59H109N6O19P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC	JMUHBNWAORSSBD-WKYWBUFDSA-N	No	9	1236.749	0
3495	Glycyrrhizic acid		HMDB0029843	C42H62O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C	LPLVUJXQOOQHMX-UHFFFAOYSA-N	No	3.7	822.404	0
5281058	Previtamin D(3)	C07711		C27H44O	CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)CCCC(C)C)C	YUGCAAVRZWBXEQ-WHTXLNIXSA-N	No	7.7	384.339	0
3081351	DU-14			C22H38N2O4S	CCCCCCCCCCCCCC(=O)NCCC1=CC=C(C=C1)OS(=O)(=O)N	MBODHUVGZPZRBW-UHFFFAOYSA-N	No	6.6	426.255	0
41376	IMPROMIDINE			C14H23N7S	CC1=C(N=CN1)CSCCNC(=NCCCC2=CN=CN2)N	MURRAGMMNAYLNA-UHFFFAOYSA-N	No	0.3	321.174	0
129629336	glucose pyruvate			C9H14O9	CC(=O)C(=O)OC1(C(C(C(C(O1)CO)O)O)O)O	RIFUIRZZVCMZPC-FNRFDOJGSA-N	No	-2.4	266.064	0
129642369	glucose pyruvate lactate			C12H18O12	CC(=O)C(=O)OOC(=O)C(C)(C1(C(C(C(C(O1)CO)O)O)O)O)O	KFQNTCARAVTGMW-RWZBMTRSSA-N	No	-2.2	354.08	0
10364	CARVACROL	C09840	HMDB0035770	C10H14O	CC1=C(C=C(C=C1)C(C)C)O	RECUKUPTGUEGMW-UHFFFAOYSA-N	No	3.1	150.104	0
141507	3-Methyl-1-buten-3-yl radical			C5H9	C[C](C)C=C	ICPOKTZORRQGLK-UHFFFAOYSA-N	No	2.2	69.07	0
11173	3-METHYL-2-BUTEN-1-OL	C01390	HMDB0030124	C5H10O	CC(=CCO)C	ASUAYTHWZCLXAN-UHFFFAOYSA-N	No	1	86.073	0
5270	17318-31-9			C9H11N5O	C1CC(OC1)N2C=NC3=C2N=CN=C3N	UKHMZCMKHPHFOT-UHFFFAOYSA-N	No	0.4	205.096	0
11966132	gamma-Linolenoyl-CoA	C03035	HMDB0006368	C39H64N7O17P3S	CCCCCC=CCC=CCC=CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	XZQYPTBYQYZGRU-FHDVEODPSA-N	No	0.5	1027.329	0
25244394	palmitoleoyl-CoA	C21072		C37H64N7O17P3S	CCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	QBYOCCWNZAOZTL-MDMKAECGSA-N	No	0.8	1003.329	0
7023499	H-D-TYR-VAL-GLY-OH			C16H23N3O5	CC(C)C(C(=O)NCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	NWEGIYMHTZXVBP-OCCSQVGLSA-N	No	-2.7	337.164	0
6335494	Aludrox			AlH8MgO5	O.O.O.[OH-].[OH-].[Mg+2].[Al]	ADKOXSOCTOWDOP-UHFFFAOYSA-L	Yes	NA	139.004	0
3086673	Pegorgotein			C7H13NO4	COCCOC(=O)CCC(=O)N	VJDVWBDSMDTODO-UHFFFAOYSA-N	No	-1.3	175.084	0
5283156	12(R)-HETE	C14822		C20H32O3	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O	ZNHVWPKMFKADKW-ZYBDYUKJSA-N	No	5.2	320.235	0
613729	4-Phenylcoumarin			C15H10O2	C1=CC=C(C=C1)C2=CC(=O)OC3=CC=CC=C32	SAZHWFFOFMSQPA-UHFFFAOYSA-N	No	3.1	222.068	0
65869	Ebrotidine		HMDB0041885	C14H17BrN6O2S3	C1=CC(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br	ZQHFZHPUZXNPMF-UHFFFAOYSA-N	No	1.5	475.976	0
5083	ro 31-8220			C25H23N5O2S	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N	DSXXEELGXBCYNQ-UHFFFAOYSA-N	No	3	457.157	0
23672308	MONOSODIUM GLUTAMATE			C5H8NNaO4	C(CC(=O)O)C(C(=O)[O-])N.[Na+]	LPUQAYUQRXPFSQ-DFWYDOINSA-M	Yes	NA	169.035	0
5288293	Galbeta1-3(Fucalpha1-4)GlcNAcbeta			C20H35NO15	CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C)O)CO)O)O)O	CFDVGUXRLQWLJX-LPHOMBEVSA-N	No	-5.8	529.201	0
16132388	Atriopeptin II			C141H227N51O42S2	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)C(C)CC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C(=O)CN)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C	XXPVSJGWOXCVLF-VSJANKAZSA-N	No	-15.9	3371.667	0
9831415	ethyl icosapentate	"D01892;C16184"	HMDB0039530	C22H34O2	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC	SSQPWTVBQMWLSZ-AAQCHOMXSA-N	No	6.3	330.256	0
9552081	CHLORHEXIDINE DIGLUCONATE	"C08038;D00858"		C34H54Cl2N10O14	C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O	YZIYKJHYYHPJIB-UUPCJSQJSA-N	Yes	NA	896.32	0
31294	Urea hydrogen peroxide	D03383		CH6N2O3	C(=O)(N)N.OO	AQLJVWUFPCUVLO-UHFFFAOYSA-N	Yes	NA	94.038	0
104747	Ufur	D02131		C12H13FN4O5	C1CC(OC1)N2C=C(C(=O)NC2=O)F.C1=CNC(=O)NC1=O	DHMYGZIEILLVNR-UHFFFAOYSA-N	Yes	NA	312.087	0
12660	Nitrosoguanidine			CH4N4O	C(=NN=O)(N)N	WTLKTXIHIHFSGU-UHFFFAOYSA-N	No	-0.9	88.039	0
161656	AN-69			C7H11NO3S	CC(=C)CS(=O)(=O)O.C=CC#N	NOYPINIOLLRPMV-UHFFFAOYSA-N	Yes	NA	189.046	0
159646	Lycobetaine	C12189		C16H12NO3+	C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4	DFQOXFIPAAMFAU-UHFFFAOYSA-O	No	3	266.082	1
3884696	L-Prolinamide, glycyl-L-prolyl-L-arginyl-			C18H32N8O4	C1CC(N(C1)C(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)N	SCCTZYGEMPQRCV-UHFFFAOYSA-N	No	-3.1	424.255	0
2219	CHEMBL1161476			C5H13O8P	C(C(C(C(COP(=O)(O)O)O)O)O)O	VJDOAZKNBQCAGE-UHFFFAOYSA-N	No	-4.1	232.035	0
73170	alpha-Amyrin	C08615		C30H50O	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C	FSLPMRQHCOLESF-SFMCKYFRSA-N	No	9	426.386	0
185477	alpha-Amyrin palmitate			C46H80O2	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C	BHPGRVQWTLDDQX-MYFXNNOVSA-N	No	16.9	664.616	0
117791079	Diglyceride			C6H8O6	C(C1C(=O)OC(C(=O)O1)CO)O	YNCKCWJJNNZIOC-UHFFFAOYSA-N	No	-0.4	176.032	0
6473767	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-AHMKVGDJSA-N	Yes	NA	602.2	0
22833473	Nickel subsulfide			Ni3S2	S=S=[Ni].[Ni].[Ni]	UPSUSTJZZWSTPN-UHFFFAOYSA-N	Yes	NA	239.746	0
8896	Magnesium acetate			C4H6MgO4	CC(=O)[O-].CC(=O)[O-].[Mg+2]	UEGPKNKPLBYCNK-UHFFFAOYSA-L	Yes	NA	142.012	0
656604	bucillamine	D01809		C7H13NO3S2	CC(C)(C(=O)NC(CS)C(=O)O)S	VUAFHZCUKUDDBC-BYPYZUCNSA-N	No	0.4	223.034	0
57347668	phosphatidylbutanol			C41H79O8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	VGYAFLVECFJNOQ-LDLOPFEMSA-N	No	14.9	730.551	0
161757	1,10-Bis(carboxymethylthio)decane			C14H26O4S2	C(CCCCCSCC(=O)O)CCCCSCC(=O)O	YGPHOWJPGUHNSY-UHFFFAOYSA-N	No	4.3	322.127	0
119346	111810-41-4			C12H6Cl4O	C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)O)Cl)Cl)Cl	RQGVZEFZWFEKQR-UHFFFAOYSA-N	No	6.2	307.914	0
78429	isochroman-1-one			C9H8O2	C1COC(=O)C2=CC=CC=C21	XVTAQSGZOGYIEY-UHFFFAOYSA-N	No	1.8	148.052	0
24489	Sodium dithionite			Na2O4S2	[O-]S(=O)S(=O)[O-].[Na+].[Na+]	JVBXVOWTABLYPX-UHFFFAOYSA-L	Yes	NA	173.903	0
92136150	NBD PS			C36H58N5O13P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]	KSMXNLSOKSIAMR-BDZCPYMJSA-N	No	4.5	799.377	0
18666097	C6-Nbd-PC			C36H63N5O11P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]	RIWWBDCNFJKLCV-SSEXGKCCSA-O	No	8	772.426	1
3947	LOFEPRAMINE	D08140		C26H27ClN2O	CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl	SAPNXPWPAUFAJU-UHFFFAOYSA-N	No	6.8	418.181	0
11433187	2472-88-0			C32H72N2O4S	CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[O-]S(=O)(=O)[O-]	ZXUCBXRTRRIBSO-UHFFFAOYSA-L	Yes	NA	580.521	0
2680	Cetraxate	"C01564;D07663"		C17H23NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O	FHRSHSOEWXUORL-UHFFFAOYSA-N	No	-0.4	305.163	0
5282219	sofalcone	D01956	HMDB0042013	C27H30O6	CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C	GFWRVVCDTLRWPK-KPKJPENVSA-N	No	6.2	450.204	0
10439	2-AMINOPYRIDINE			C5H6N2	C1=CC=NC(=C1)N	ICSNLGPSRYBMBD-UHFFFAOYSA-N	No	0.5	94.053	0
135473459	SMR000127368			C42H72ClN18O6+	CCC(C)C(C(=O)N1CCN(CC1)C2=NC(=NC(=N2)NCCOCCOCCOCC#C)N3CCN(CC3)C(=O)C(C(C)O)N4C=C(N=N4)CCCC[NH3+])N5C=C(N=N5)CCC[NH+]=C(N)N.[Cl-]	UBBRSHXYTNGZJG-NEWSJJRVSA-O	Yes	NA	959.557	1
5497113	Arachidonyl-coa	C02249		C41H66N7O17P3S	CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	JDEPVTUUCBFJIW-YQVDHACTSA-N	No	0.9	1053.345	0
73427341	Lc3Cer			C40H72N2O18	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O	IZUGJFIVXAZJFA-OTHRLYQNSA-N	No	0.2	868.478	0
119307	Ginsenoside Rh2			C36H62O8	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C	CKUVNOCSBYYHIS-IRFFNABBSA-N	No	5.6	622.444	0
10352608	2-Methoxy-3,4-dimethylphenyl acetate			C11H14O3	CC1=C(C(=C(C=C1)OC(=O)C)OC)C	JFXJTOZVQPAZBY-UHFFFAOYSA-N	No	2.4	194.094	0
10390	DIPHENYLACETYLENE			C14H10	C1=CC=C(C=C1)C#CC2=CC=CC=C2	JRXXLCKWQFKACW-UHFFFAOYSA-N	No	4.8	178.078	0
6438373	clocinnamox			C30H33ClN2O7S	CS(=O)(=O)O.C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)NC(=O)C=CC7=CC=C(C=C7)Cl	XAXNKAGAUFXFDO-JVJDXIHNSA-N	Yes	NA	600.17	0
3337411	diethylenetriaminepentaacetate			C14H18N3O10-5	C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	QPCDCPDFJACHGM-UHFFFAOYSA-I	No	-5.3	388.099	-5
66587007	SCHEMBL40940			C7H5N3O2	C1C2=NC=NC2=CN=C1C(=O)O	MIKCHUZDARMSDF-UHFFFAOYSA-N	No	-0.6	163.038	0
459429	2-Amino-3,5-dihydro-4H-imidazol-4-one			C3H5N3O	C1C(=O)NC(=N1)N	TYKJILJOXAHUFO-UHFFFAOYSA-N	No	-1.4	99.043	0
130626	Diphenyl-1-pyrenylphosphine			C28H19P	C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3	DSYGKYCYNVHCNQ-UHFFFAOYSA-N	No	7.7	386.122	0
161210	Metyrapol		HMDB0060605	C14H16N2O	CC(C)(C1=CN=CC=C1)C(C2=CN=CC=C2)O	DDFNHFXLQJLFSX-UHFFFAOYSA-N	No	1.8	228.126	0
123854	82436-77-9			C16H20N2O14S2	C1C(C(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O)O)S(=O)(=O)O	VYLDEYYOISNGST-UHFFFAOYSA-N	No	-1	528.036	0
23698229	Bof-4272			C18H13N4NaO3S	COC1=C(C=CC(=C1)C2=C3[N-]C=NC(=O)N3N=C2)S(=O)C4=CC=CC=C4.[Na+]	FRSOALVXQKHLLF-UHFFFAOYSA-M	Yes	NA	388.061	0
10536	Nitogenin			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-BNCGEXHVSA-N	No	5.7	414.313	0
24866296	CHEMBL467768			C22H33N5	CCCN(CCN1CCN(CC1)C2=CC=CC=C2)C3CCC4=C(C3)NN=C4	MNBXINPRAIZJNI-UHFFFAOYSA-N	No	3.5	367.274	0
39223	Isazofos	C19001		C9H17ClN3O3PS	CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C	XRHGWAGWAHHFLF-UHFFFAOYSA-N	No	3.9	313.042	0
161952	7-Deoxyadriamycinol aglycone			C21H20O8	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C(=C4CC(CCC4=C3O)(C(CO)O)O)O	IGJIPNOEJDYNRR-YEJXKQKISA-N	No	2.3	400.116	0
56840960	Gadobenate			C22H28GdN3O11	[H+].[H+].C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	MXZROTBGJUUXID-UHFFFAOYSA-K	Yes	NA	668.096	0
6918204	Gadobenic acid			C36H62GdN5O21	CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd+3]	OCDAWJYGVOLXGZ-VPVMAENOSA-K	Yes	NA	1058.318	0
5749	oxyphenonium		HMDB0014364	C21H34NO3+	CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	GFRUPHOKLBPHTQ-UHFFFAOYSA-N	No	4.1	348.254	1
5748	OXYPHENONIUM BROMIDE	D06877		C21H34BrNO3	CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]	UKLQXHUGTKWPSR-UHFFFAOYSA-M	Yes	NA	427.172	0
135398684	Cypridina luciferin	C02825		C22H27N7O	CCC(C)C1=C(N2C=C(N=C(C2=N1)CCCN=C(N)N)C3=CNC4=CC=CC=C43)O	AVNJFDTZJJNPKF-ZDUSSCGKSA-N	No	3.1	405.228	0
121949	Mpdhip			C13H11N3O	CC1=NC2=CN(C=CN2C1=O)C3=CC=CC=C3	BWZMTZXTIFIVPT-UHFFFAOYSA-N	No	1.5	225.09	0
21389	Imidocarb	D08069		C19H20N6O	C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4	SCEVFJUWLLRELN-UHFFFAOYSA-N	No	0.4	348.17	0
4926	promazine	"C07379;D08430"	HMDB0014564	C17H20N2S	CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	ZGUGWUXLJSTTMA-UHFFFAOYSA-N	No	4.5	284.135	0
547559	Promazine sulfoxide		HMDB0013938	C17H20N2OS	CN(C)CCCN1C2=CC=CC=C2S(=O)C3=CC=CC=C31	KSHDHDWHIWBNHA-UHFFFAOYSA-N	No	3.3	300.13	0
129651343	copper ferricyanide			C6CuFeN6-6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe]=[Cu]	QLVRBWLQJDHAJP-UHFFFAOYSA-N	Yes	NA	274.883	-6
24644	Magnesium chloride hexahydrate			Cl2H12MgO6	O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-]	DHRRIBDTHFBPNG-UHFFFAOYSA-L	Yes	NA	201.986	0
167611	2-[(4-aminobenzoyl)amino]-n,n,n-triethylethanaminium bromide			C15H26BrN3O	CC[N+](CC)(CC)CCNC(=O)C1=CC=C(C=C1)N.[Br-]	IUYQUEUPABJPOI-UHFFFAOYSA-N	Yes	NA	343.126	0
5702538	Bafilomycin A			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-XJKSCTEHSA-N	No	6	622.408	0
439684	3-Oxopentanoic acid	C02233		C5H8O3	CCC(=O)CC(=O)O	FHSUFDYFOHSYHI-UHFFFAOYSA-N	No	0.1	116.047	0
57393919	CHEMBL1956111			C8H18N4O2	CN=C(N)NCCCC(C(=O)OC)N	QSCWCVPGABUFIS-LURJTMIESA-N	No	-1.1	202.143	0
46711	IN 306			C18H26Br2N2	C[N+]1(CCCC1)CCCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]	ZMRKFJJMIJVTLK-UHFFFAOYSA-L	Yes	NA	430.044	0
27372	N-Acetyl-dl-penicillamine			C7H13NO3S	CC(=O)NC(C(=O)O)C(C)(C)S	MNNBCKASUFBXCO-UHFFFAOYSA-N	No	0.1	191.062	0
5464175	Cyanine 863			C24H24ClN3	CCN1C(=CC2=CC(=NC(=[N+]2C)C3=CC=CC=C3)C)C=CC4=CC=CC=C41.[Cl-]	IGQBMVUAVTYSTO-UHFFFAOYSA-M	Yes	NA	389.166	0
322931	Dimethane sulfonate			C14H21NO7S2	CC1=C(C=CC(=C1)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C)C=O	CQVKMVQRSNNAGO-UHFFFAOYSA-N	No	0.7	379.076	0
23667529	Iothalamate sodium	D03603		C11H8I3N2NaO4	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.[Na+]	WCIMWHNSWLLELS-UHFFFAOYSA-M	Yes	NA	635.752	0
60417	SULOFENUR	D05968		C16H15ClN2O3S	C1CC2=C(C1)C=C(C=C2)S(=O)(=O)NC(=O)NC3=CC=C(C=C3)Cl	JQJSFAJISYZPER-UHFFFAOYSA-N	No	4.4	350.049	0
9912213	FY-087			C29H38N2OS	CCCCCN(CCNC(=O)CSC1=C(C=CC2=CC=CC=C21)C)CC#CC#CC(C)(C)C	LLAWCQOXUABGLH-UHFFFAOYSA-N	No	7.6	462.27	0
9911716	YM 750			C31H36N2O	CC1=CC(=C(C(=C1)C)NC(=O)N(CC2=CC3=C(C=C2)C4=CC=CC=C4C3)C5CCCCCC5)C	FMLJREWZCZHGGW-UHFFFAOYSA-N	No	7.7	452.283	0
132377	E-5324			C26H34N4O2	CCCCNC(=O)NC1=C(C=CC=C1OCCCN2C=NC(=C2CC)C3=CC=CC=C3)C	NQZTZGNLFLQHKG-UHFFFAOYSA-N	No	5.1	434.268	0
20054967	melinamide	D01202		C26H41NO	CCCCCC=CCC=CCCCCCCCC(=O)NC(C)C1=CC=CC=C1	RWIUTHWKQHRQNP-NQLNTKRDSA-N	No	8.2	383.319	0
40326	Permethrin	"C14388;D05443"	HMDB0015604	C21H20Cl2O3	CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	RLLPVAHGXHCWKJ-UHFFFAOYSA-N	No	6.5	390.079	0
16684590	Naglivan			C22H46N4O3S2V	CCCCCCCCNC(=O)C(C[S-])N.CCCCCCCCNC(=O)C(C[S-])N.O=[V+2]	JOBIFMUBWMXUJJ-XFMZQWNHSA-L	Yes	NA	529.245	0
6857537	Ergoline			C14H16N2	C1CC2C(CC3=CNC4=CC=CC2=C34)NC1	RHGUXDUPXYFCTE-ZWNOBZJWSA-N	No	2.3	212.131	0
202225	TROLEANDOMYCIN	"C12753;D01322"	HMDB0015448	C41H67NO15	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	LQCLVBQBTUVCEQ-QTFUVMRISA-N	No	4.3	813.451	0
6438398	retinyl stearate			C38H64O2	CCCCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	YNGACJMSLZMZOX-FPFNAQAWSA-N	No	14.7	552.491	0
456288	14-OH Clarithromycin			C38H69NO14	CCC1(C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O)O	AMGNANCLNVMRBV-YNLLQATOSA-N	No	2.4	763.472	0
16186200	Corticorelin			C208H344N60O63S2	CCC(C)C(C(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CC1=CNC=N1)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)N	GBONBLHJMVUBSJ-FAUHKOHMSA-N	No	-14.3	4756.507	0
2734687	Aminoguanidine hydrochloride	D05479		CH7ClN4	C(=NN)(N)N.Cl	UBDZFAGVPPMTIT-UHFFFAOYSA-N	Yes	NA	110.036	0
133082080	Caprenin			C43H88O9	CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O	IOUFSANXGVHMIB-UHFFFAOYSA-N	Yes	NA	748.643	0
10857507	D-Kdo	C21063		C8H14O8	C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)O	NNLZBVFSCVTSLA-XMABDTGBSA-N	No	-2.8	238.069	0
6857426	oxophosphanyl			OP	O=[P]	LFGREXWGYUGZLY-UHFFFAOYSA-N	No	-0.7	46.969	0
7333	1,3-Di-o-tolylguanidine			C15H17N3	CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N	OPNUROKCUBTKLF-UHFFFAOYSA-N	No	3.1	239.142	0
108220	beta-CIT			C16H20INO2	CN1C2CCC1C(C(C2)C3=CC=C(C=C3)I)C(=O)OC	SIIICDNNMDMWCI-YJNKXOJESA-N	No	3.3	385.054	0
637986	Tropane			C8H15N	CN1C2CCCC1CC2	XLRPYZSEQKXZAA-OCAPTIKFSA-N	No	1.7	125.12	0
70678714	Corticoliberin			C209H346N60O62S2	CCC(C)C(C(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CC1=CNC=N1)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)N	KLVRDXBAMSPYKH-RKYZNNDCSA-N	No	-12.7	4754.527	0
68445204	SCHEMBL2930554			C18H16N2O4	C1=CC=C(C=C1)COC(C2C(=O)NC(=O)NC2=O)C3=CC=CC=C3	RUKCNYXZEQYTFX-UHFFFAOYSA-N	No	1.7	324.111	0
6438378	Limaprost	D02722		C22H36O5	CCCCC(C)CC(C=CC1C(CC(=O)C1CCCCC=CC(=O)O)O)O	OJZYRQPMEIEQFC-UAWLTFRCSA-N	No	4.1	380.256	0
125556	L 687414			C5H10N2O2	CC1CN(C(=O)C1N)O	SKYSFPFYQBZGDC-IMJSIDKUSA-N	No	-1.1	130.074	0
13500643	116183-81-4			C4H12Cl2N2	C1CNCC1N.Cl.Cl	NJPNCMOUEXEGBL-RZFWHQLPSA-N	Yes	NA	158.038	0
56841406	Teslascan			C22H28MnN4O14P2-2	[H+].[H+].[H+].[H+].CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)([O-])[O-])C)[O-])CC(=O)[O-])CC(=O)[O-])COP(=O)([O-])[O-].[Mn+2]	QDQFSBKXQQZVTB-UHFFFAOYSA-J	Yes	NA	689.046	-2
6918193	Teslascan			C22H29MnN4Na3O14P2	CC1=[NH+]C=C(C(=C1O)CN(CCN(CC2=C(C(=[NH+]C=C2COP(=O)([O-])[O-])C)O)CC(=O)[O-])CC(=O)[O-])COP(=O)(O)[O-].[Na+].[Na+].[Na+].[Mn]	NBHBBGSKOXRZSD-UHFFFAOYSA-K	Yes	NA	759.023	0
27854	Manganese(2+)	C19610	HMDB0001333	Mn+2	[Mn+2]	WAEMQWOKJMHJLA-UHFFFAOYSA-N	No	NA	54.938	2
60847	Atevirdine mesylate	D03001		C22H29N5O5S	CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OC.CS(=O)(=O)O	HKPKBPALSLUFFM-UHFFFAOYSA-N	Yes	NA	475.189	0
445419	O3-PHOSPHONOESTRONE			C18H23O5P	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OP(=O)(O)O	XYNRXDLLYXFCRS-CBZIJGRNSA-N	No	1.8	350.128	0
5282489	Monoethanolamine oleate	D02276		C20H41NO3	CCCCCCCCC=CCCCCCCCC(=O)O.C(CO)N	KGWDUNBJIMUFAP-KVVVOXFISA-N	Yes	NA	343.309	0
23087	Butyl 2-cyanoacrylate	"C13415;D07893"		C8H11NO2	CCCCOC(=O)C(=C)C#N	JJJFUHOGVZWXNQ-UHFFFAOYSA-N	No	2.4	153.079	0
4976	protriptyline	"C07408;D08447"	HMDB0014488	C19H21N	CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13	BWPIARFWQZKAIA-UHFFFAOYSA-N	No	4.4	263.167	0
5282164	gamma-Oryzanol	D01221		C40H58O4	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C	FODTZLFLDFKIQH-FSVGXZBPSA-N	No	12.1	602.434	0
129720793	2,6-diethylphenylcarbamoylmethyl-diacetic acid			C16H21NO4	CCC1=C(C(=CC=C1)CC)NC(=O)CC(C(=O)C)C(=O)O	WPASXNBLQHRCQY-UHFFFAOYSA-N	No	2.1	291.147	0
469074	[(1R,5R)-5-(6-aminopurin-9-yl)cyclohex-3-en-1-yl]methanol			C12H15N5O	C1C=CC(CC1CO)N2C=NC3=C2N=CN=C3N	SFLSLPRBWQYPGY-BDAKNGLRSA-N	No	0.7	245.128	0
21769	Pyrbenzindole	D02637		C22H21ClN2	C1=CC=C(C=C1)C[NH+]2C=C(C3=CC=CC=C32)CCC4=CC=NC=C4.[Cl-]	FPHIGGMDBMWPDB-UHFFFAOYSA-N	Yes	NA	348.139	0
7924	PROPYLENE CARBONATE	D05633		C4H6O3	CC1COC(=O)O1	RUOJZAUFBMNUDX-UHFFFAOYSA-N	No	-0.4	102.032	0
8870	ANILINE HYDROCHLORIDE			C6H8ClN	C1=CC=C(C=C1)N.Cl	MMCPOSDMTGQNKG-UHFFFAOYSA-N	Yes	NA	129.035	0
12271	3-IODOANILINE			C6H6IN	C1=CC(=CC(=C1)I)N	FFCSRWGYGMRBGD-UHFFFAOYSA-N	No	1.7	218.954	0
11562	3-BROMOANILINE			C6H6BrN	C1=CC(=CC(=C1)Br)N	DHYHYLGCQVVLOQ-UHFFFAOYSA-N	No	2.1	170.968	0
9742	3-FLUOROANILINE	C11013		C6H6FN	C1=CC(=CC(=C1)F)N	QZVQQUVWFIZUBQ-UHFFFAOYSA-N	No	1.3	111.048	0
18218198	Cys-Phe		HMDB0028782	C12H16N2O3S	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CS)N	XZFYRXDAULDNFX-UHFFFAOYSA-N	No	-2.5	268.088	0
838	DL-Adrenaline	D05688	HMDB0062515	C9H13NO3	CNCC(C1=CC(=C(C=C1)O)O)O	UCTWMZQNUQWSLP-UHFFFAOYSA-N	No	-1.4	183.09	0
124007	CP 93129			C12H13N3O	C1CNCC=C1C2=CNC3=C2NC(=O)C=C3	PJYVGMRFPFNZCT-UHFFFAOYSA-N	No	-0.1	215.106	0
123802	GcNeu		HMDB0000833	C11H19NO10	C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O	FDJKUWYYUZCUJX-AJKRCSPLSA-N	No	-4.1	325.101	0
77757	Hexadecyl ether			C32H66O	CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC	FDCJDKXCCYFOCV-UHFFFAOYSA-N	No	15.6	466.511	0
12049111	N-Acetylcystine			C8H14N2O5S2	CC(=O)NC(CSSCC(C(=O)O)N)C(=O)O	ZLCOWUKVVFVVKA-WDSKDSINSA-N	No	-3.7	282.034	0
168038	22(S)-Hydroxycholesterol			C27H46O2	CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	RZPAXNJLEKLXNO-QUOSNDFLSA-N	No	7	402.35	0
61109	Perfluoroisobutylene			C4F8	C(=C(F)F)(C(F)(F)F)C(F)(F)F	DAFIBNSJXIGBQB-UHFFFAOYSA-N	No	3.2	199.987	0
8421	3,4-Dimethoxyphenethylamine		HMDB0041806	C10H15NO2	COC1=C(C=C(C=C1)CCN)OC	ANOUKFYBOAKOIR-UHFFFAOYSA-N	No	0.8	181.11	0
11980076	Gonadorelin acetate			C57H79N17O15	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O	NGCGMRBZPXEPOZ-HBBGHHHDSA-N	Yes	NA	1241.594	0
18381	dicloxacillin	"C06950;D02348"	HMDB0014628	C19H17Cl2N3O5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	YFAGHNZHGGCZAX-JKIFEVAISA-N	No	2.9	469.027	0
6440890	Sin-1C			C6H9N3O	C1COCCN1N=CC#N	XMPLPXUYWIJXFL-WAPJZHGLSA-N	No	0.2	139.075	0
135512460	L-Nitroarginine methyl ester			C7H15N5O4	COC(=O)C(CCCNC(=N[N+](=O)[O-])N)N	KCWZGJVSDFYRIX-YFKPBYRVSA-N	No	-0.9	233.112	0
9554696	UC10			C17H19ClN2O2S	CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C=NOC(C)(C)C	PLGIIOKXCKDKEU-VXLYETTFSA-N	No	4.5	350.086	0
104883	Tin(2+)			Sn+2	[Sn+2]	IUTCEZPPWBHGIX-UHFFFAOYSA-N	No	NA	119.902	2
129630591	Ficin		HMDB0037833	CH2FI2N	C(=IF)I=N	POTUGHMKJGOKRI-UHFFFAOYSA-N	No	2	300.826	0
68406	1-Octacosanol	C08387	HMDB0034380	C28H58O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	CNNRPFQICPFDPO-UHFFFAOYSA-N	No	13.8	410.449	0
13662	N-Phenylmaleimide			C10H7NO2	C1=CC=C(C=C1)N2C(=O)C=CC2=O	HIDBROSJWZYGSZ-UHFFFAOYSA-N	No	1.1	173.048	0
14389786	CHEMBL75631			C15H13Cl2NO3	COC1=CC(=C(C(=C1)Cl)NC2=CC=CC=C2CC(=O)O)Cl	QUCMNGZSCKYXDD-UHFFFAOYSA-N	No	4.4	325.027	0
115362	ME 2303			C34H37FO15	CC1C(C(C(C(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC(=O)CCCCCC(=O)O)O)F)O)O	PQMIPLRIRFVQJZ-QBYYVRQOSA-N	No	2.3	704.212	0
129675524	carbonyloxycamptothecin			C21H14N2O7	CCC1(C2=C(C(=O)N3CC4=C5C3=C2C(=O)C6=CC=CC(=C4)C6=N5)C(OC1=O)(O)O)O	CTBBUKCKDBYFGF-FQEVSTJZSA-N	No	-1.1	406.08	0
2762674	1-Pyrenyldiazomethane			C17H10N2	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C=[N+]=[N-]	PEIBAWRLFPGPAT-UHFFFAOYSA-N	No	4.8	242.084	0
447626	Tenorite			CuH2O	O.[Cu]	PTVDYARBVCBHSL-UHFFFAOYSA-N	Yes	NA	80.94	0
23676704	2,4-D sodium salt			C8H5Cl2NaO3	C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-].[Na+]	RFOHRSIAXQACDB-UHFFFAOYSA-M	Yes	NA	241.951	0
5517	Tosufloxacin	D02317		C19H15F3N4O3	C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F	WUWFMDMBOJLQIV-UHFFFAOYSA-N	No	0.4	404.11	0
129722694	glucose lactate ketone			C13H20O13	CC(C(=O)OC(=O)OC(=O)C(C)(C1(C(C(C(C(O1)CO)O)O)O)O)O)O	RJHWLOLAORKKFT-LLUDOESWSA-N	No	-2.5	384.09	0
72128	Pentetreotide			C63H87N13O19S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O	CNLWNYCFDMAZCB-HUVROIHYSA-N	No	-9.4	1393.568	0
62859	Calcii glucoheptonas	D00934		C14H26CaO16	C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]	FATUQANACHZLRT-KMRXSBRUSA-L	Yes	NA	490.085	0
6439159	Dfdm-calcitriol			C29H46F2O3	CCC(CC)(C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)(F)F)O	OUCLWOMRWNRDCS-BRCLTZEPSA-N	No	6.3	480.342	0
6439248	24,24-DFHDC			C28H44F2O3	CC(CCCC(C(C)(C)O)(F)F)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	BYSQJLGAMANIHA-DISCJWLBSA-N	No	5.7	466.326	0
61336	Sudan black B			C29H24N6	CC1(NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6)C=CC=C3N1)C	YCUVUDODLRLVIC-UHFFFAOYSA-N	No	8.4	456.206	0
95467	Glycerol monolactate			C6H12O5	CC(C(=O)OCC(CO)O)O	RSGINGXWCXYMQU-UHFFFAOYSA-N	No	-1.4	164.068	0
135465785	AS74			C23H24N6O7	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NO3)OCC(=O)NC4=CC5=C(C=C4)OCO5	ZPOGAROKPIBRMR-UHFFFAOYSA-N	No	2.6	496.171	0
5353376	N-(p-Amylcinnamoyl)anthranilic acid			C21H23NO3	CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O	GAMRBCZMOOMBSQ-CCEZHUSRSA-N	No	6.4	337.168	0
133021	Licofelone			C23H22ClNO2	CC1(CC2=C(C(=C(N2C1)CC(=O)O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C	UAWXGRJVZSAUSZ-UHFFFAOYSA-N	No	5.2	379.134	0
10692	Copper gluconate	"C12278;D02395"		C12H22CuO14	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Cu+2]	OCUCCJIRFHNWBP-IYEMJOQQSA-L	Yes	NA	453.031	0
61763	Iodine azide (dry)			IN3	[N-]=[N+]=NI	YPWNNTBDMSIJIR-UHFFFAOYSA-N	No	2.1	168.914	0
118987133	Bismuth subcitrate			C12H14BiK3O14+4	C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.[K+].[K+].[K+].[Bi+3]	ZQUAVILLCXTKTF-UHFFFAOYSA-L	Yes	NA	707.91	4
3086464	Haem arginate			C40H48FeN8O6+2	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C.C(CC(C(=O)O)N)CN=C(N)N.[Fe+2]	MGQITOFVXOEWNL-INZIHYEWSA-N	Yes	NA	792.305	2
5460861	arginine anion			C6H13N4O2-	C(CC(C(=O)[O-])N)CN=C(N)N	ODKSFYDXXFIFQN-BYPYZUCNSA-M	No	-3.5	173.104	-1
151104	D-Ribitol-5-phosphate	C01068		C5H13O8P	C(C(C(C(COP(=O)(O)O)O)O)O)O	VJDOAZKNBQCAGE-LMVFSUKVSA-N	No	-4.1	232.035	0
5491418	Mastoparan 7			C67H124N18O15	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N)N	HOLQXBRPSSZJMZ-FGRXCANLSA-N	No	1.3	1420.949	0
26935	BRN 0478326			C15H16N2	C1CN(C2=CC=CC=C21)CCC3=CC=CC=N3	JZHBBTBIFNAYGW-UHFFFAOYSA-N	No	3	224.131	0
123980	MR 2034			C19H27NO2	CC1C2CC3=C(C1(CCN2CC4CCCO4)C)C=C(C=C3)O	NLKLXMMOJZHSCB-SENCRUMESA-N	No	2.2	301.204	0
3034816	Mrz 2266 BS			C21H27NO2	CCC1C2CC3=C(C1(CCN2CC4=COC=C4)CC)C=C(C=C3)O	HEYXXBUDMDVUNQ-CEWLAPEOSA-N	No	4.7	325.204	0
136331357	CpG dinucleotides			C19H26N8O13P2	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=NC5=O)N)O	WEIKWRHPSBSLNX-WKSZEZMPSA-N	No	-5.7	636.109	0
131281	Ketoprofen glucuronide		HMDB0010334	C22H22O9	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O	PBTXSZZKPHBHMA-LYFYOZKASA-N	No	1.7	430.126	0
131575	5-methoxy-6-methyl-2,3-dihydro-1H-inden-2-amine			C11H15NO	CC1=C(C=C2CC(CC2=C1)N)OC	JLESVLCTIOAHPT-UHFFFAOYSA-N	No	1.7	177.115	0
3086652	Zankiren			C35H55N5O6S2	CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2=CSC=N2)NC(=O)C(CC3=CC=CC=C3)CS(=O)(=O)N4CCN(CC4)C)O)O	YFDSDRDMDDGDFC-HOQQKOLYSA-N	No	4.6	705.359	0
3033895	Tamoxifen N-oxide	C16545	HMDB0060513	C26H29NO2	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCC[N+](C)(C)[O-])C3=CC=CC=C3	YAASNACECBQAFW-QPLCGJKRSA-N	No	6.6	387.22	0
442941	Argentine	C10753		C23H26N4O3	C1C2CN(CC1C3=CC=CC(=O)N3C2)C(=O)N4CC5CC(C4)C6=CC=CC(=O)N6C5	AILDTIZEPVHXBF-XSLAGTTESA-N	No	0.5	406.2	0
4364	N-formylmethionylleucylphenylalanine			C21H31N3O5S	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)NC=O	PRQROPMIIGLWRP-UHFFFAOYSA-N	No	1.5	437.198	0
6439638	Tfc-612			C22H38O5S	CCCCC(C)CC(C=CC1C(CC(=O)C1SCCCCCC(=O)OC)O)O	KMYUINCCFSNYPC-VPTZPLTNSA-N	No	4	414.244	0
72474	Grepafloxacin	C11368	HMDB0014509	C19H22FN3O3	CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C)F	AIJTTZAVMXIJGM-UHFFFAOYSA-N	No	-0.2	359.165	0
5366102	AMBREIN			C30H52O	CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(C)C	BIADSXOKHZFLSN-WSDLNYQXSA-N	No	9.6	428.402	0
15251598	Ammonium tetrathiomolybdate			H10MoN2S4	[NH4+].[NH4+].[SH-].[SH-].S=[Mo]=S	ZKKLPDLKUGTPME-UHFFFAOYSA-N	Yes	NA	263.878	0
155656	Tolmetin glucuronide		HMDB0042044	C21H23NO9	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O	MEFIGCPEYJZFFC-ZFORQUDYSA-N	No	0.6	433.137	0
135407110	Allopurinol riboside		HMDB0000481	C10H12N4O5	C1=NN(C2=C1C(=O)NC=N2)C3C(C(C(O3)CO)O)O	KFQUAMTWOJHPEJ-DAGMQNCNSA-N	No	-2.3	268.081	0
1835	5-Methyldeoxycytidine			C10H15N3O4	CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O	LUCHPKXVUGJYGU-UHFFFAOYSA-N	No	-1.4	241.106	0
123804	kyotorphin	C02993	HMDB0005768	C15H23N5O4	C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)O	JXNRXNCCROJZFB-RYUDHWBXSA-N	No	-4.3	337.175	0
6323397	MESOBILIVERDIN IV ALPHA			C33H38N4O6	CCC1=C(C(=O)NC1=CC2=C(C(=C(N2)C=C3C(=C(C(=CC4=NC(=O)C(=C4CC)C)N3)CCC(=O)O)C)C)CCC(=O)O)C	TYXZSIKXNCZTQP-HKUXOXIOSA-N	No	2.5	586.279	0
5280819	UROBILIN	C05794		C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	KDCCOOGTVSRCHX-RWPZCVJISA-N	No	1.6	590.31	0
72899	Indole-2-carboxylic acid		HMDB0002285	C9H7NO2	C1=CC=C2C(=C1)C=C(N2)C(=O)O	HCUARRIEZVDMPT-UHFFFAOYSA-N	No	2.3	161.048	0
5994	progesterone	"C00410;D00066"	HMDB0001830	C21H30O2	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	RJKFOVLPORLFTN-LEKSSAKUSA-N	No	3.9	314.225	0
53477679	UDPglucose		"HMDB0000286;HMDB0060079"	C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-LPTOLDDLSA-N	No	-6.3	566.055	0
439224	L-Carnosine	C00386	HMDB0000033	C9H14N4O3	C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN	CQOVPNPJLQNMDC-ZETCQYMHSA-N	No	-4	226.107	0
6590	ISOBUTYRIC ACID	C02632	HMDB0001873	C4H8O2	CC(C)C(=O)O	KQNPFQTWMSNSAP-UHFFFAOYSA-N	No	0.8	88.052	0
74563	2-Oxopentanoic acid	C06255	HMDB0001865	C5H8O3	CCCC(=O)C(=O)O	KDVFRMMRZOCFLS-UHFFFAOYSA-N	No	0.5	116.047	0
1066	quinolinic acid	C03722	HMDB0000232	C7H5NO4	C1=CC(=C(N=C1)C(=O)O)C(=O)O	GJAWHXHKYYXBSV-UHFFFAOYSA-N	No	0.2	167.022	0
457	Trigonellinamide	C02918	HMDB0000699	C7H9N2O+	C[N+]1=CC=CC(=C1)C(=O)N	LDHMAVIPBRSVRG-UHFFFAOYSA-O	No	-0.1	137.071	1
2148	4-Aminohippuric acid	D06890	HMDB0001867	C9H10N2O3	C1=CC(=CC=C1C(=O)NCC(=O)O)N	HSMNQINEKMPTIC-UHFFFAOYSA-N	No	-0.9	194.069	0
70639	3-Methylxanthine	C16357	HMDB0001886	C6H6N4O2	CN1C2=C(C(=O)NC1=O)NC=N2	GMSNIKWWOQHZGF-UHFFFAOYSA-N	No	-0.7	166.049	0
453620	D-Glucosamine-6-sulfate			C6H13NO8S	C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O	MTDHILKWIRSIHB-UHFFFAOYSA-N	No	-6.1	259.036	0
35717	N-Acetyl-D-Galactosamine	C01132		C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-KEWYIRBNSA-N	No	-1.7	221.09	0
439281	N-Acetyl-D-Mannosamine	C00645		C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-ZTVVOAFPSA-N	No	-1.7	221.09	0
86863	Ritalinic acid		HMDB0042008	C13H17NO2	C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O	INGSNVSERUZOAK-UHFFFAOYSA-N	No	-2.4	219.126	0
8897	IMINODIACETIC ACID	C19911	HMDB0011753	C4H7NO4	C(C(=O)O)NCC(=O)O	NBZBKCUXIYYUSX-UHFFFAOYSA-N	No	-3.3	133.038	0
8172	TRIETHYLENE GLYCOL			C6H14O4	C(COCCOCCO)O	ZIBGPFATKBEMQZ-UHFFFAOYSA-N	No	-1.6	150.089	0
29921593	4-O-beta-D-galactopyranosyl-alpha-D-mannopyranose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-LVIVMJSQSA-N	No	-4.7	342.116	0
128869	D-Galactonic acid	C00880	HMDB0000565	C6H12O7	C(C(C(C(C(C(=O)O)O)O)O)O)O	RGHNJXZEOKUKBD-MGCNEYSASA-N	No	-3.4	196.058	0
25245607	mannose-1-phosphate			C6H11O9P-2	C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)O	HXXFSFRBOHSIMQ-RWOPYEJCSA-L	No	-4	258.014	-2
10111	METHYLGUANIDINE	C02294	HMDB0001522	C2H7N3	CN=C(N)N	CHJJGSNFBQVOTG-UHFFFAOYSA-N	No	-1.3	73.064	0
440194	Inositol 3-phosphate	C04006	"HMDB0000213;HMDB0006814"	C6H13O9P	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O	INAPMGSXUVUWAF-LXOASSSBSA-N	No	-4.8	260.03	0
637541	3-Hydroxycinnamic acid	C12621	"HMDB0001713;HMDB0062774;HMDB0125104"	C9H8O3	C1=CC(=CC(=C1)O)C=CC(=O)O	KKSDGJDHHZEWEP-SNAWJCMRSA-N	No	1.8	164.047	0
126	4-hydroxybenzaldehyde	C00633	HMDB0011718	C7H6O2	C1=CC(=CC=C1C=O)O	RGHHSNMVTDWUBI-UHFFFAOYSA-N	No	1.4	122.037	0
5289590	D-xylulose		HMDB0001644	C5H10O5	C(C(C(C(=O)CO)O)O)O	ZAQJHHRNXZUBTE-WUJLRWPWSA-N	No	-2.6	150.053	0
5460362	D-alanyl-D-alanine	C00993	"HMDB0003459;HMDB0028680"	C6H12N2O3	CC(C(=O)NC(C)C(=O)O)N	DEFJQIDDEAULHB-QWWZWVQMSA-N	No	-3.3	160.085	0
3013625	Glycyl-L-proline			C7H12N2O3	C1CC(N(C1)C(=O)CN)C(=O)O	KZNQNBZMBZJQJO-YFKPBYRVSA-N	No	-3.1	172.085	0
3848	DL-3-Phenyllactic acid		HMDB0000779	C9H10O3	C1=CC=C(C=C1)CC(C(=O)O)O	VOXXWSYKYCBWHO-UHFFFAOYSA-N	No	1.1	166.063	0
135398646	1-Methyladenine	C02216	HMDB0011599	C6H7N5	CN1C=NC2=C(C1=N)NC=N2	SATCOUWSAZBIJO-UHFFFAOYSA-N	No	-0.2	149.07	0
190	adenine	"C00147;D00034"	HMDB0000034	C5H5N5	C1=NC2=C(N1)C(=NC=N2)N	GFFGJBXGBJISGV-UHFFFAOYSA-N	No	-0.1	135.054	0
195	Adenylosuccinic acid			C14H18N5O11P	C1=NC2=C(C(=N1)NC(CC(=O)O)C(=O)O)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	OFBHPPMPBOJXRT-UHFFFAOYSA-N	No	-3.2	463.074	0
64959	xanthosine	C01762	HMDB0000299	C10H12N4O6	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O	UBORTCNDUKBEOP-UUOKFMHZSA-N	No	-2.4	284.076	0
13712	2'-DEOXYURIDINE	C00526	HMDB0000012	C9H12N2O5	C1C(C(OC1N2C=CC(=O)NC2=O)CO)O	MXHRCPNRJAMMIM-SHYZEUOFSA-N	No	-1.6	228.075	0
6175	cytidine	"C00475;D07769"		C9H13N3O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	UHDGCWIWMRVCDJ-XVFCMESISA-N	No	-2.1	243.086	0
967	Orotic acid	"C00295;D00055"	HMDB0000226	C5H4N2O4	C1=C(NC(=O)NC1=O)C(=O)O	PXQPEWDEAKTCGB-UHFFFAOYSA-N	No	-1.4	156.017	0
5789	thymidine	C00214	HMDB0000273	C10H14N2O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O	IQFYYKKMVGJFEH-XLPZGREQSA-N	No	-1.2	242.09	0
1195	isopentenyl pyrophosphate	C00129	HMDB0001347	C5H12O7P2	CC(=C)CCOP(=O)(O)OP(=O)(O)O	NUHSROFQTUXZQQ-UHFFFAOYSA-N	No	-0.9	246.006	0
439280	5-hydroxy-L-tryptophan	"C00643;D07339"	HMDB0000472	C11H12N2O3	C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N	LDCYZAJDBXYCGN-VIFPVBQESA-N	No	-1.2	220.085	0
70914	N-Acetyl-L-glutamic acid	C00624		C7H11NO5	CC(=O)NC(CCC(=O)O)C(=O)O	RFMMMVDNIPUKGG-YFKPBYRVSA-N	No	-1.8	189.064	0
6436232	methylcobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-UHFFFAOYSA-L	Yes	NA	1343.588	0
936	nicotinamide	"C00153;D00036"	HMDB0001406	C6H6N2O	C1=CC(=CN=C1)C(=O)N	DFPAKSUCGFBDDF-UHFFFAOYSA-N	No	-0.4	122.048	0
5283486	PAPC			C44H81NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	IIZPXYDJLKNOIY-JXPKJXOSSA-O	No	12.7	782.57	1
24779048	Phosphatidylcholine(40:4)		HMDB0008279	C48H88NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	UAVRPIXHIHJERN-CBTSKTMBSA-N	No	14.8	837.625	0
71306340	PE(36:4)			C41H74NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	DRIVXEVMDWCWLI-CAQMIEAISA-N	No	11.6	739.515	0
121225712	Aromatase			C37H40FeN5O7S	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.C(C(C(=O)O)N)[S-].O.[Fe+3]	JXTUVEVPOSTTCZ-IDMSKUQBSA-K	Yes	NA	754.2	0
46182782	292171-04-1			C14H21N3O5	CC(=O)N1CCCC1C(=O)NCC(=O)N2CCCC2C(=O)O	GSBMVIVQPLOJGL-QWRGUYRKSA-N	No	-0.8	311.148	0
5280892	12(S)-HPETE	C05965	HMDB0004243	C20H32O4	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	No	5.2	336.23	0
5312556	13,16,19-Docosatrienoic acid	C16534		C22H38O2	CCC=CCC=CCC=CCCCCCCCCCCCC(=O)O	WBBQTNCISCKUMU-IUQGRGSQSA-N	No	8	334.287	0
5280733	5(S)-HETE	C04805	HMDB0011134	C20H32O3	CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O	KGIJOOYOSFUGPC-JGKLHWIESA-N	No	5.2	320.235	0
5497181	adrenic acid	C16527	HMDB0002226	C22H36O2	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O	TWSWSIQAPQLDBP-DOFZRALJSA-N	No	7.4	332.272	0
5312529	Eicosatrienoic acid	C16522	HMDB0060039	C20H34O2	CCC=CCC=CCC=CCCCCCCCCCC(=O)O	AHANXAKGNAKFSK-PDBXOOCHSA-N	No	6.9	306.256	0
115245	Glycolithocholic acid	C15557	HMDB0000698	C26H43NO4	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	XBSQTYHEGZTYJE-OETIFKLTSA-N	No	5.6	433.319	0
31401	URSODEOXYCHOLIC ACID	"C07880;D00734"	HMDB0000946	C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-UZVSRGJWSA-N	No	4.9	392.293	0
12310288	Glycoursodeoxycholic acid		HMDB0000708	C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-XROMFQGDSA-N	No	4.3	449.314	0
9848818	Tauroursodeoxycholic acid	C16868		C26H45NO6S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	BHTRKEVKTKCXOH-LBSADWJPSA-N	No	3.6	499.297	0
13162	8-PENTADECANONE		HMDB0059813	C15H30O	CCCCCCCC(=O)CCCCCCC	PQYGSSYFJIJDFK-UHFFFAOYSA-N	No	6.2	226.23	0
5280383	Leukotriene A4	C00909	HMDB0001337	C20H30O3	CCCCCC=CCC=CC=CC=CC1C(O1)CCCC(=O)O	UFPQIRYSPUYQHK-WAQVJNLQSA-N	No	5.3	318.219	0
86277877	IFIT3			C42H51NO11	COC1=C(C=C(C=C1)CCC(C2=CC(=CC=C2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(C4CCCC=C4)C5=CC(=C(C(=C5)OC)OC)OC)OC	YMZPQKXPKZZSFV-CPWYAANMSA-N	No	7.4	745.346	0
11802966	IFIT2			C40H49NO11	COC1=C(C=C(C=C1)CCC(C2=CC(=CC=C2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(CC4CC4)C5=CC(=C(C(=C5)OC)OC)OC)OC	GXAFMKJFWWBYNW-OWHBQTKESA-N	No	6.9	719.331	0
2083	Salbutamol	D02147	HMDB0001937	C13H21NO3	CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O	NDAUXUAQIAJITI-UHFFFAOYSA-N	No	0.3	239.152	0
5906	metaraminol	"C07146;D08192"	HMDB0014748	C9H13NO2	CC(C(C1=CC(=CC=C1)O)O)N	WXFIGDLSSYIKKV-RCOVLWMOSA-N	No	-0.4	167.095	0
6505803	Tanespimycin	D06650		C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-TXHRRWQRSA-N	No	2.6	585.305	0
47936	forskolin	"C09076;D03584"		C22H34O7	CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O	OHCQJHSOBUTRHG-KGGHGJDLSA-N	No	1	410.23	0
5280723	alprostadil	"C04741;D00180"	HMDB0001442	C20H34O5	CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	GMVPRGQOIOIIMI-DWKJAMRDSA-N	No	3.2	354.241	0
71684386	LLVVDFDWPQHXBA-PMOPTMIRSA-N			C22H36O4	CCCCC(C)(C)C(C=CC1CCC(=O)C1CC=CCCCC(=O)O)O	LLVVDFDWPQHXBA-PMOPTMIRSA-N	No	4.2	364.261	0
4184	mianserin	D08216	HMDB0015620	C18H20N2	CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42	UEQUQVLFIPOEMF-UHFFFAOYSA-N	No	3.4	264.163	0
5283066	16,16-Dimethyl-pge2			C22H36O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	QAOBBBBDJSWHMU-WMBBNPMCSA-N	No	3.7	380.256	0
2090	alexidine	D02804		C26H56N10	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N	LFVVNPBBFUSSHL-UHFFFAOYSA-N	No	4.3	508.469	0
4601	orphenadrine	"C07935;D08305"	HMDB0015304	C18H23NO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C	QVYRGXJJSLMXQH-UHFFFAOYSA-N	No	3.8	269.178	0
4260	Moxisylyte	D08239		C16H25NO3	CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCCN(C)C	VRYMTAVOXVTQEF-UHFFFAOYSA-N	No	3.2	279.183	0
3460	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-UHFFFAOYSA-N	No	2	560.273	0
4030	mebendazole	D00368	HMDB0014781	C16H13N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3	OPXLLQIJSORQAM-UHFFFAOYSA-N	No	2.8	295.096	0
86173	Difenoconazole	C18459		C19H17Cl2N3O3	CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl	BQYJATMQXGBDHF-UHFFFAOYSA-N	No	4	405.065	0
7408	1-Phenylethanamine	C02455	HMDB0002017	C8H11N	CC(C1=CC=CC=C1)N	RQEUFEKYXDPUSK-UHFFFAOYSA-N	No	1.2	121.089	0
92268	6-Amino-1H-purine-2,8(3H,7H)-dione		HMDB0000401	C5H5N5O2	C12=C(NC(=O)N=C1NC(=O)N2)N	XFBOJHLYDJZYSP-UHFFFAOYSA-N	No	-1.9	167.044	0
48	alpha-Ketoglutaramate	C00940	HMDB0001552	C5H7NO4	C(CC(=O)N)C(=O)C(=O)O	COJBGNAUUSNXHX-UHFFFAOYSA-N	No	-1.5	145.038	0
6561	ISOBUTYRALDEHYDE		HMDB0031243	C4H8O	CC(C)C=O	AMIMRNSIRUDHCM-UHFFFAOYSA-N	No	0.8	72.058	0
151066	3-Hydroxy-3-methyloxindole	C05834	HMDB0004186	C9H9NO2	CC1(C2=CC=CC=C2NC1=O)O	XCHBYBKNFIOSBB-UHFFFAOYSA-N	No	0.4	163.063	0
170404	3-Methyleneindolenine		HMDB0011664	C9H7N	C=C1C=NC2=CC=CC=C12	BCNUXXXHEIUHJB-UHFFFAOYSA-N	No	1.7	129.058	0
99592	3-Methyluridine			C10H14N2O6	CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O	UTQUILVPBZEHTK-ZOQUXTDFSA-N	No	-1.8	258.085	0
9307	3-METHOXY-L-TYROSINE		HMDB0060747	C10H13NO4	COC1=C(C=CC(=C1)CC(C(=O)O)N)O	PFDUUKDQEHURQC-ZETCQYMHSA-N	No	-2.4	211.084	0
484	4-aminoimidazole	C05239	HMDB0003929	C3H5N3	C1=C(NC=N1)N	QRZMXADUXZADTF-UHFFFAOYSA-N	No	-0.3	83.048	0
135420630	8-Hydroxyguanine	C20155	HMDB0002032	C5H5N5O2	C12=C(NC(=O)N1)N=C(NC2=O)N	CLGFIVUFZRGQRP-UHFFFAOYSA-N	No	-2.2	167.044	0
12035	N-Acetyl-L-cysteine	"C06809;D00221"	HMDB0001890	C5H9NO3S	CC(=O)NC(CS)C(=O)O	PWKSKIMOESPYIA-BYPYZUCNSA-N	No	0.4	163.03	0
597	cytosine	C00380	HMDB0000630	C4H5N3O	C1=C(NC(=O)N=C1)N	OPTASPLRGRRNAP-UHFFFAOYSA-N	No	-1.7	111.043	0
636	deoxyadenosine			C10H13N5O3	C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O	OLXZPDWKRNYJJZ-UHFFFAOYSA-N	No	-0.5	251.102	0
333414	Gly-Arg		HMDB0028835	C8H17N5O3	C(CC(C(=O)O)NC(=O)CN)CN=C(N)N	JLXVRFDTDUGQEE-UHFFFAOYSA-N	No	-4.9	231.133	0
3080576	Glycyllysine			C8H17N3O3	C(CCN)CC(C(=O)O)NC(=O)CN	IKAIKUBBJHFNBZ-LURJTMIESA-N	No	-5.4	203.127	0
79101	N-Glycyl-L-proline		HMDB0000721	C7H12N2O3	C1CC(N(C1)C(=O)CN)C(=O)O	KZNQNBZMBZJQJO-UHFFFAOYSA-N	No	-3.1	172.085	0
9085	L-Homoarginine	C01924	HMDB0000670	C7H16N4O2	C(CCN=C(N)N)CC(C(=O)O)N	QUOGESRFPZDMMT-YFKPBYRVSA-N	No	-3.7	188.127	0
69867	Indole-3-carboxylic acid	C19837	HMDB0003320	C9H7NO2	C1=CC=C2C(=C1)C(=CN2)C(=O)O	KMAKOBLIOCQGJP-UHFFFAOYSA-N	No	2	161.048	0
3845	kynurenic acid	C01717	HMDB0000715	C10H7NO3	C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O	HCZHHEIFKROPDY-UHFFFAOYSA-N	No	1.3	189.043	0
80127	L-Gulose			C6H12O6	C(C(C(C(C(C=O)O)O)O)O)O	GZCGUPFRVQAUEE-JGWLITMVSA-N	No	-2.9	180.063	0
896	Melatonin	"C01598;D08170"	HMDB0001389	C13H16N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC	DRLFMBDRBRZALE-UHFFFAOYSA-N	No	0.8	232.121	0
4101	methenamine	D00393	HMDB0029598	C6H12N4	C1N2CN3CN1CN(C2)C3	VKYKSIONXSXAKP-UHFFFAOYSA-N	No	0.3	140.106	0
15048	2-Methyl-1H-purin-6-amine			C6H7N5	CC1=NC2=C(C(=N1)N)NC=N2	SMADWRYCYBUIKH-UHFFFAOYSA-N	No	0.2	149.07	0
19988	Sulisobenzone	D05964		C14H12O6S	COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O	CXVGEDCSTKKODG-UHFFFAOYSA-N	No	2.2	308.035	0
157717	(R)-Metoprolol			C15H25NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	IUBSYMUCCVWXPE-CQSZACIVSA-N	No	1.9	267.183	0
11953895	13755-38-9	"C07695;D00614"		C5H4FeN6Na2O3	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]	XRKMNJXYOFSTBE-UHFFFAOYSA-N	Yes	NA	297.949	0
69486	2,4,6-trimethyl-1,3,5-triazinane			C6H15N3	CC1NC(NC(N1)C)C	MZSSRMMSFLVKPK-UHFFFAOYSA-N	No	0.3	129.127	0
115076	Dctfmp		HMDB0061032	C22H22Cl2F3NO	CCCCNCCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O	FYHCHSNOXWVJJT-UHFFFAOYSA-N	No	6.9	443.103	0
83996	Amifostine hydrate			C5H17N2O4PS	C(CN)CNCCSP(=O)(O)O.O	CWHOHHKTRJUFTR-UHFFFAOYSA-N	Yes	NA	232.065	0
3035837	gamma-Glutamyl-5-hydroxytryptophan			C16H19N3O6	C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)NC(=O)C(CCC(=O)O)N	GJOHGZXBEHBULM-AAEUAGOBSA-N	No	-3	349.127	0
71321	Romazarit	D05751		C15H16ClNO4	CC1=C(OC(=N1)C2=CC=C(C=C2)Cl)COC(C)(C)C(=O)O	LNXXSBRGLBOASF-UHFFFAOYSA-N	No	2.9	309.077	0
8813	PENTAMIDINE ISETHIONATE	D00834		C23H36N4O10S2	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O	YBVNFKZSMZGRAD-UHFFFAOYSA-N	Yes	NA	592.187	0
88747	20980-22-7		HMDB0061017	C8H12N4	C1CN(CCN1)C2=NC=CC=N2	MRBFGEHILMYPTF-UHFFFAOYSA-N	No	0	164.106	0
110717	Glycofurol			C7H14O3	C1CC(OC1)COCCO	CTPDSKVQLSDPLC-UHFFFAOYSA-N	No	-0.2	146.094	0
7510	3-PYRIDINEMETHANOL	D05158		C6H7NO	C1=CC(=CN=C1)CO	MVQVNTPHUGQQHK-UHFFFAOYSA-N	No	0	109.053	0
216222	Florifenine			C23H22F3N3O2	C1CCN(C1)CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F	DQOYUDHAZMAVLD-UHFFFAOYSA-N	No	5.5	429.166	0
71300446	Cefoperazone A			C25H29N9O9S2	CCN(CCNC(=O)NC(C1=CC=C(C=C1)O)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)C(=O)C(=O)O	INTHBPQCBGDFRH-VWDLYUFVSA-N	No	-1.5	663.153	0
5351221	Anthramycin methyl ether			C17H19N3O4	CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)OC)C=CC(=O)N)O	YRMCBQLZVBXOSJ-PCFSSPOYSA-N	No	0.5	329.138	0
6129	CARBARYL	"C07491;D07613"		C12H11NO2	CNC(=O)OC1=CC=CC2=CC=CC=C21	CVXBEEMKQHEXEN-UHFFFAOYSA-N	No	2.4	201.079	0
20496058	SCHEMBL2353255			C9H11Cl3	CC1=CC=CC=C1.CC(Cl)(Cl)Cl	ZOBZPOINYPWXII-UHFFFAOYSA-N	Yes	NA	223.993	0
6409633	2,3-butanedione monoxime	C07509		C4H7NO2	CC(=NO)C(=O)C	FSEUPUDHEBLWJY-HWKANZROSA-N	No	0.4	101.048	0
17717	ENDOTHION	C18982		C9H13O6PS	COC1=COC(=CC1=O)CSP(=O)(OC)OC	YCAGGFXSFQFVQL-UHFFFAOYSA-N	No	-0.2	280.017	0
2479	butabarbital	"C07827;D03180"	HMDB0014382	C10H16N2O3	CCC(C)C1(C(=O)NC(=O)NC1=O)CC	ZRIHAIZYIMGOAB-UHFFFAOYSA-N	No	1.6	212.116	0
8271	Mephobarbital	"C07829;D00700"	HMDB0014987	C13H14N2O3	CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2	ALARQZQTBTVLJV-UHFFFAOYSA-N	No	1.8	246.1	0
2164	amobarbital	"C07536;D00555"	HMDB0015440	C11H18N2O3	CCC1(C(=O)NC(=O)NC1=O)CCC(C)C	VIROVYVQCGLCII-UHFFFAOYSA-N	No	2.1	226.132	0
37384	Diamfenetide			C20H24N2O5	CC(=O)NC1=CC=C(C=C1)OCCOCCOC2=CC=C(C=C2)NC(=O)C	JNEZCZPNQCQCFK-UHFFFAOYSA-N	No	1.8	372.169	0
23659	Metoclopramide hydrochloride			C14H23Cl2N3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.Cl	RVFUNJWWXKCWNS-UHFFFAOYSA-N	Yes	NA	335.117	0
119286	MK-447			C11H16INO	CC(C)(C)C1=CC(=C(C(=C1)I)O)CN	SSEAPVMQZPKNQZ-UHFFFAOYSA-N	No	3.3	305.028	0
12634263	CHEMBL537476			C11H17ClINO	CC(C)(C)C1=CC(=C(C(=C1)I)O)CN.Cl	HJCYVBBGVRHXKR-UHFFFAOYSA-N	Yes	NA	341.004	0
6207	EGTA	D03967		C14H24N2O10	C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	DEFVIWRASFVYLL-UHFFFAOYSA-N	No	-6.2	380.143	0
3034818	Ycad-CHO			C23H32N4O8	CC(C)C(C(=O)NC(=O)C(C)NC(CC(=O)O)C=O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C	KQCBPHUOVBKBPQ-SJVNDZIOSA-N	No	-2.2	492.222	0
57050	ATAMESTANE			C20H26O2	CC1=CC(=O)C=C2C1(C3CCC4(C(C3CC2)CCC4=O)C)C	PEPMWUSGRKINHX-TXTPUJOMSA-N	No	2.9	298.193	0
65109	5681-36-7			C37H74NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC	SLKDGVPOSSLUAI-UHFFFAOYSA-N	No	10.3	691.515	0
69347	Ethylene glycol dipalmitate			C34H66O4	CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC	IKVCSHRLYCDSFD-UHFFFAOYSA-N	No	14.7	538.496	0
6852391	scopolamine butylbromide			C21H30BrNO4	CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	HOZOZZFCZRXYEK-HNHWXVNLSA-M	Yes	NA	439.136	0
8002	1-Bromobutane			C4H9Br	CCCCBr	MPPPKRYCTPRNTB-UHFFFAOYSA-N	No	2.8	135.989	0
656615	Canrenoic acid			C22H30O4	CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC4(CCC(=O)O)O)C	PBKZPPIHUVSDNM-WNHSNXHDSA-N	No	1.9	358.214	0
5364713	Emulphor			C20H40O2	CCCCCCCCC=CCCCCCCCCOCCO	KWVPFECTOKLOBL-KTKRTIGZSA-N	No	7.3	312.303	0
5946	TETRAETHYLAMMONIUM CHLORIDE			C8H20ClN	CC[N+](CC)(CC)CC.[Cl-]	YMBCJWGVCUEGHA-UHFFFAOYSA-M	Yes	NA	165.128	0
16218671	MTT-formazan			C18H17N5S	CC1=C(SC(=N1)N=NC(=NNC2=CC=CC=C2)C3=CC=CC=C3)C	GIFKVQOPAJDJLO-RHRKZKCTSA-N	No	5.9	335.12	0
3081502	Nitinol			Ni14Ti11	[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni].[Ni]	HLXZNVUGXRDIFK-UHFFFAOYSA-N	Yes	NA	1343.512	0
60456	SAPERCONAZOLE			C35H38F2N8O4	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	HUADITLKOCMHSB-AVQIMAJZSA-N	No	4.6	672.298	0
6326969	3'-phosphate			O3P-	[O-]P(=O)=O	UEZVMMHDMIWARA-UHFFFAOYSA-M	No	-1.8	78.959	-1
123895	N-omega-Hydroxy-L-arginine	C05933	HMDB0004224	C6H14N4O3	C(CC(C(=O)O)N)CN=C(N)NO	FQWRAVYMZULPNK-BYPYZUCNSA-N	No	-4.3	190.107	0
6443754	Mesobiliverdin			C33H38N4O6	CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)CC)C)CCC(=O)O)N2)CCC(=O)O)C)C	CXSWQQWXIGDYEY-NSQVQWHSSA-N	No	2.5	586.279	0
199116	4-Methylamphetamine			C10H15N	CC1=CC=C(C=C1)CC(C)N	ZDHZDWSHLNBTEB-UHFFFAOYSA-N	No	2.1	149.12	0
67553	Tetrabutylammonium iodide			C16H36IN	CCCC[N+](CCCC)(CCCC)CCCC.[I-]	DPKBAXPHAYBPRL-UHFFFAOYSA-M	Yes	NA	369.189	0
517044	Potassium acetate	"C12554;D01154"		C2H3KO2	CC(=O)[O-].[K+]	SCVFZCLFOSHCOH-UHFFFAOYSA-M	Yes	NA	97.977	0
114864	(R)-(-)-Ibuprofen			C13H18O2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	HEFNNWSXXWATRW-SNVBAGLBSA-N	No	3.5	206.131	0
9955	2-aminopurine			C5H5N5	C1=C2C(=NC(=N1)N)N=CN2	MWBWWFOAEOYUST-UHFFFAOYSA-N	No	-0.2	135.054	0
4620860	Angiotensin I Human			C62H89N17O14	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	ORWYRWWVDCYOMK-UHFFFAOYSA-N	No	-1.1	1295.677	0
31515	Carboxyphosphamide	C07646	"HMDB0060449;HMDB0060687"	C7H15Cl2N2O4P	C(COP(=O)(N)N(CCCl)CCCl)C(=O)O	QLAKAJLYYGOZQL-UHFFFAOYSA-N	No	-0.4	292.015	0
3682	ICI-118551			C17H27NO2	CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O	VFIDUCMKNJIJTO-UHFFFAOYSA-N	No	3.3	277.204	0
217048	Orange DYE			C25H33ClN6O4S2	CCN(CC)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)N(C)C)S(=O)(=O)NCC[N+]3=CC=CC=C3.[Cl-]	RZLODSHXMGASGM-UHFFFAOYSA-M	Yes	NA	580.169	0
160339	1,2-Dipalmitoyl-sn-glycero-3-phosphocholine			C40H81NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	KILNVBDSWZSGLL-KXQOOQHDSA-O	No	13.5	734.57	1
114736	DAMPP			C24H41ClN2O2	CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C)C2=CC=CC=C2.Cl	XYHOHWPFEWJKOG-UHFFFAOYSA-N	Yes	NA	424.286	0
25271976	7-Hydroxy granisetron			C18H24N4O2	CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=C3C=CC=C4O)C	AJEBHUMZPBDLQF-YHWZYXNKSA-N	No	2.4	328.19	0
104901	Acrylodan			C15H15NO	CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)C=C	HMWAJFNEGAJETK-UHFFFAOYSA-N	No	3.6	225.115	0
5282250	SITS	C13702		C17H14N2O7S3	CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O	YJCCSLGGODRWKK-NSCUHMNNSA-N	No	2.3	453.996	0
5462977	Diethyl azodicarboxylate			C6H10N2O4	CCOC(=O)N=NC(=O)OCC	FAMRKDQNMBBFBR-BQYQJAHWSA-N	No	1.7	174.064	0
82267	Sulfamide			H4N2O2S	NS(=O)(=O)N	NVBFHJWHLNUMCV-UHFFFAOYSA-N	No	-1.7	95.999	0
73161	o-Arsanilic acid			C6H8AsNO3	C1=CC=C(C(=C1)N)[As](=O)(O)O	LQCOCUQCZYAYQK-UHFFFAOYSA-N	No	NA	216.972	0
24761	26183-44-8			C14H30O5S	CCCCCCCCCCCCOCCOS(=O)(=O)O	QTDIEDOANJISNP-UHFFFAOYSA-N	No	4.6	310.181	0
38479	PENDIMETHALIN	C11019		C13H19N3O4	CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]	CHIFOSRWCNZCFN-UHFFFAOYSA-N	No	5.2	281.138	0
6335613	CITRIC ACID, SODIUM SALT			C6H8NaO7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Na]	OQUFOZNPBIIJTN-UHFFFAOYSA-N	Yes	NA	215.017	0
430632	Austin		HMDB0034463	C27H32O9	CC1C2(C(=O)OC3(C(C4=C(C5(CCC4(C2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O	DEMDOYQPCDXCEB-UHFFFAOYSA-N	No	1.4	500.205	0
129866250	9-beta-d-arabinofuranosyl-2-fluoroadenine monophosphate			C10H9FN5O9P	C(C1C(C(C(O1)O)ON2C3=C4N=C(N=C3N5OP(=O)(O5)OC2=N4)F)O)O	FFATZJJJBONUCS-AJFJRRQVSA-N	No	-0.5	393.012	0
1185541	PAC 1			C23H28N4O2	C=CCC1=CC=CC(=C1O)C=NNC(=O)CN2CCN(CC2)CC3=CC=CC=C3	YQNRVGJCPCNMKT-UHFFFAOYSA-N	No	3.3	392.221	0
86920	17044-70-1			C8H6Cl2O2	CC(=O)C1=CC(=C(C(=C1)Cl)O)Cl	FXSIZYWHUQEXPC-UHFFFAOYSA-N	No	2.7	203.974	0
214338	PB 126			C17H16N2O4S	CC1(CC(=O)N(C1=O)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC=CC=C3	RNJPEJHGRUWXAA-UHFFFAOYSA-N	No	1.3	344.083	0
119220	7-Methoxy-3H-phenoxazin-3-one			C13H9NO3	COC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2	KNYYMGDYROYBRE-UHFFFAOYSA-N	No	1.5	227.058	0
8785	BENZYL ACETATE	C15513	HMDB0031310	C9H10O2	CC(=O)OCC1=CC=CC=C1	QUKGYYKBILRGFE-UHFFFAOYSA-N	No	2	150.068	0
91456	(+)-Isothujone	C20260	HMDB0036113	C10H16O	CC1C2CC2(CC1=O)C(C)C	USMNOWBWPHYOEA-XKSSXDPKSA-N	No	2.3	152.12	0
5057	9-cis Retinol Acetate			C22H32O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C	QGNJRVVDBSJHIZ-UHFFFAOYSA-N	No	6.3	328.24	0
5276	alpha-Cyano-(3-ethoxy-4-hydroxy-5-phenylthiomethyl)cinnamide			C19H18N2O3S	CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)C=C(C#N)C(=O)N	YKLMGKWXBLSKPK-UHFFFAOYSA-N	No	3.1	354.104	0
129628117	4-Cholestenone			C27H44O	CC(C)C(=O)CCC(C)C1CCC2C1(CCC3C2CCC4=CCCCC34C)C	OZRGLPAXIYOWIG-HZPUXBNGSA-N	No	8.2	384.339	0
56841844	Cholesterol monohydrate			C27H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.O	GTRMJEVFVTWDIU-KPNWGBFJSA-N	Yes	NA	404.365	0
3000478	Tin complex of Protoporphyrin-IX			C34H32N4O4Sn+2	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.[Sn+4]	ZUQBMBXSEXXKTO-UHFFFAOYSA-L	Yes	NA	680.145	2
3080866	Anb-nos			C11H7N5O6	C1CC(=O)N(C1=O)OC(=O)C2=C(C=CC(=C2)N=[N+]=[N-])[N+](=O)[O-]	FUOJEDZPVVDXHI-UHFFFAOYSA-N	No	1.7	305.04	0
5280804	Isoquercitrin	C05623	HMDB0037362	C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	OVSQVDMCBVZWGM-QSOFNFLRSA-N	No	0.4	464.095	0
129630660	ornithine glutamate			C10H19N3O6	C(CC(C(=O)OOC(=O)C(CCC(=O)O)N)N)CN	JVHQUCKMHBVXJX-COBSHVIPSA-N	No	-4.2	277.127	0
60849	Draflazine	D03906		C30H33Cl2F2N5O2	C1CN(C(CN1CCCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)N)CC(=O)NC4=C(C=C(C=C4Cl)N)Cl	IWMYIWLIESDFRZ-UHFFFAOYSA-N	No	5.4	603.198	0
6437874	Diradylglycerol			C43H68O5	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	FVXRWZPVZULNCQ-UXMFVEJOSA-N	No	12.4	664.507	0
10397966	4-Formyl-N,N-dimethyl-1H-imidazole-1-sulfonamide			C6H9N3O3S	CN(C)S(=O)(=O)N1C=C(N=C1)C=O	BBTZETLXNQDZKF-UHFFFAOYSA-N	No	-0.6	203.036	0
66520867	1402166-71-5			C16H18BN3O2	B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3=CC=CC=C3C#N	JSAWKFWFDZKIQF-UHFFFAOYSA-N	No	NA	295.149	0
11164	GLYCIDOL	C10920		C3H6O2	C1C(O1)CO	CTKINSOISVBQLD-UHFFFAOYSA-N	No	-0.9	74.037	0
7290	3-Chloro-1,2-propanediol	C18676	HMDB0031334	C3H7ClO2	C(C(CCl)O)O	SSZWWUDQMAHNAQ-UHFFFAOYSA-N	No	-0.5	110.013	0
92899	1713-85-5			C3H5ClO3	C(C(C(=O)O)O)Cl	OSLCJYYQMKPZHU-UHFFFAOYSA-N	No	-0.2	123.993	0
3185	E-4031	C13776		C21H27N3O3S	CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C	SRUISGSHWFJION-UHFFFAOYSA-N	No	2.4	401.177	0
114976	Norbuprenorphine		HMDB0060546	C25H35NO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O	YOYLLRBMGQRFTN-IOMBULRVSA-N	No	3.8	413.257	0
2318	benfluorex	D07192		C19H20F3NO2	CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2	CJAVTWRYCDNHSM-UHFFFAOYSA-N	No	4.6	351.145	0
9854670	FLAG peptide			C41H60N10O20	C1=CC(=CC=C1CC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)N)O	XZWYTXMRWQJBGX-VXBMVYAYSA-N	No	-12.9	1012.399	0
53627567	n-octyl			C8H16	[CH2-]CCCCCC[CH2+]	HSNZXLXHXKQDAA-UHFFFAOYSA-N	No	3.9	112.125	0
56841999	miniICE			C44H61Cl2N2O19PPt	[CH3-].[CH3-].CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.C1CC(C1)(C(=O)O)C(=O)O.C1CN(P(=O)(OC1)NCCCl)CCCl.[Pt+2]	ZCGNOLQNACZJCN-VMMOASCLSA-N	Yes	NA	1217.263	0
3033894	Tamoxifen aziridine			C26H27NO	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN3CC3)C4=CC=CC=C4	HODDDQIAUQRFRB-QPLCGJKRSA-N	No	6.9	369.209	0
5464188	Dextrorphan HCl	D03746		C17H24ClNO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O.Cl	MKMAMQPDRUXVSS-YPYJQMNVSA-N	Yes	NA	293.155	0
676155	alpha-Methyltryptophan			C12H14N2O2	CC(CC1=CNC2=CC=CC=C21)(C(=O)O)N	ZTTWHZHBPDYSQB-LBPRGKRZSA-N	No	-0.9	218.106	0
5311001	Alcuronium			C44H50N4O2+2	C=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16	MUQUYTSLDVKIOF-NCQXAQDZSA-N	No	3.1	666.393	2
16632	BENZOYLCHOLINE			C12H18NO2+	C[N+](C)(C)CCOC(=O)C1=CC=CC=C1	HOPVGFKDVOOCHD-UHFFFAOYSA-N	No	1.9	208.134	1
7009	90-20-0			C10H9NO7S2	C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N)O)S(=O)(=O)O	APRRQJCCBSJQOQ-UHFFFAOYSA-N	No	0.2	318.982	0
21252258	Tauroursocholate		HMDB0000889	C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	WBWWGRHZICKQGZ-TZLUGCQQSA-N	No	2.2	515.292	0
198069	2,3-Diaminobenzoic acid			C7H8N2O2	C1=CC(=C(C(=C1)N)N)C(=O)O	KKTUQAYCCLMNOA-UHFFFAOYSA-N	No	0.5	152.059	0
7048	2-Nitroanisole	C19270		C7H7NO3	COC1=CC=CC=C1[N+](=O)[O-]	CFBYEGUGFPZCNF-UHFFFAOYSA-N	No	1.7	153.043	0
178068	SDZ-ICM-567			C18H23ClN2O3	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=C3C=CC=C4OC.Cl	KNEAACANZQSHQI-UHFFFAOYSA-N	Yes	NA	350.14	0
72941443	Zeolex			Al2H2Na2O7Si	O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Na+].[Na+].[Al+3].[Al+3].[Si+4]	JYIMWRSJCRRYNK-UHFFFAOYSA-N	Yes	NA	241.9	0
78667	Tetrapentylammonium chloride			C20H44ClN	CCCCC[N+](CCCCC)(CCCCC)CCCCC.[Cl-]	SXAWRMKQZKPHNJ-UHFFFAOYSA-M	Yes	NA	333.316	0
56801	salmeterol xinafoate	D00687		C36H45NO7	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O.C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O	XTZNCVSCVHTPAI-UHFFFAOYSA-N	Yes	NA	603.32	0
67236	Phenyl 1-hydroxy-2-naphthoate			C17H12O3	C1=CC=C(C=C1)OC(=O)C2=C(C3=CC=CC=C3C=C2)O	QHDYIMWKSCJTIM-UHFFFAOYSA-N	No	4.8	264.079	0
1794	5-(N,N-Hexamethylene)amiloride			C12H18ClN7O	C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N	RQQJJXVETXFINY-UHFFFAOYSA-N	No	1.3	311.126	0
72413	147058-39-7			C9H12FN3O3	C1CC(OC1CO)N2C=C(C(=NC2=O)N)F	QBEIABZPRBJOFU-VDTYLAMSSA-N	No	-1.1	229.086	0
4417	nafronyl	D08244		C24H33NO3	CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32	KBAFPSLPKGSANY-UHFFFAOYSA-N	No	4.8	383.246	0
57364	CARMOXIROLE			C24H26N2O2	C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O	AFSOIHMEOKEZJF-UHFFFAOYSA-N	No	2.2	374.199	0
51370	Menogarol			C28H31NO10	CC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C=C5C(=C4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)OC)O	LWYJUZBXGAFFLP-UHFFFAOYSA-N	No	0.8	541.195	0
135483892	Rifamate			C49H65N7O13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.C1=CN=CC=C1C(=O)NN	KGTSLTYUUFWZNW-PPJQWWMSSA-N	Yes	NA	959.464	0
134052	Alinidine hydrobromide			C12H14BrCl2N3	C=CCN(C1=C(C=CC=C1Cl)Cl)C2=NCCN2.Br	JLFOQBZGELKSOT-UHFFFAOYSA-N	Yes	NA	348.975	0
150762	Manidipine dihydrochloride	D01553		C35H40Cl2N4O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl	JINNGBXKBDUGQT-UHFFFAOYSA-N	Yes	NA	682.232	0
6918234	Magnesium lithospermate B			C36H28MgO16	C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2]	ANUBYMNVOPVATP-LKYMKJHQSA-L	Yes	NA	740.123	0
6451084	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-VWUOOIFGSA-N	No	4	718.153	0
50088	BEPRIDIL HYDROCHLORIDE			C24H35ClN2O	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3.Cl	JXBBWYGMTNAYNM-UHFFFAOYSA-N	Yes	NA	402.244	0
123697	UK 69578	C11721		C20H33NO7	COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O	ACZWIDANLCXHBM-UHFFFAOYSA-N	No	1.3	399.226	0
33036	DEXCHLORPHENIRAMINE	"C06946;D07803"	HMDB0240218	C16H19ClN2	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	SOYKEARSMXGVTM-HNNXBMFYSA-N	No	3.4	274.124	0
3047143	DL-Valine-4-antipyrineamide			C16H22N4O2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C(C)C)N	LTCDIBPDVWRKOA-UHFFFAOYSA-N	No	0.5	302.174	0
7518	N-PHENYLHYDROXYLAMINE	C02720		C6H7NO	C1=CC=C(C=C1)NO	CKRZKMFTZCFYGB-UHFFFAOYSA-N	No	0.8	109.053	0
11391247	L-enantiomer			C12H18O6	CC1(OCC2(O1)C(=O)C3C(CO2)OC(O3)(C)C)C	IVWWFWFVSWOTLP-YVZVNANGSA-N	No	0.2	258.11	0
55263	Piroximone	D05514		C11H11N3O2	CCC1=C(NC(=O)N1)C(=O)C2=CC=NC=C2	OQGWJZOWLHWFME-UHFFFAOYSA-N	No	0.4	217.085	0
7488	Terephthaloyl chloride			C8H4Cl2O2	C1=CC(=CC=C1C(=O)Cl)C(=O)Cl	LXEJRKJRKIFVNY-UHFFFAOYSA-N	No	4	201.959	0
7672	PHENYL ISOCYANATE		HMDB0062270	C7H5NO	C1=CC=C(C=C1)N=C=O	DGTNSSLYPYDJGL-UHFFFAOYSA-N	No	2.7	119.037	0
12127	3-Hydroxy-4-methoxybenzaldehyde			C8H8O3	COC1=C(C=C(C=C1)C=O)O	JVTZFYYHCGSXJV-UHFFFAOYSA-N	No	1	152.047	0
5328	sulfamethizole	"C08050;D00870"	HMDB0014715	C9H10N4O2S2	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	VACCAVUAMIDAGB-UHFFFAOYSA-N	No	0.5	270.025	0
16683013	Stibogluconate			C12H20O17Sb2	C(C(C1C(C(O[Sb](=O)(O1)O[Sb]2(=O)OC(C(C(O2)C(=O)O)O)C(CO)O)C(=O)O)O)O)O	PFOYFBYIHCVQGB-XCCFGPONSA-N	No	NA	679.878	0
125566	E-4695			C16H17FN4O3	CC1C(CN1C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F)N	AUJKWLGOXRSXRX-JVXZTZIISA-N	No	0	332.128	0
136069	1,8-Naphthyridine			C8H6N2	C1=CC2=C(N=C1)N=CC=C2	FLBAYUMRQUHISI-UHFFFAOYSA-N	No	1.5	130.053	0
10422	AZETIDINE			C3H7N	C1CNC1	HONIICLYMWZJFZ-UHFFFAOYSA-N	No	-0.1	57.058	0
6449845	CHEMBL168580			C18H22ClN	CN1CCC(CC1)C=CC2=CC=CC3=CC=CC=C32.Cl	GWJYNGSCHXLVLM-RRABGKBLSA-N	Yes	NA	287.144	0
53627584	azetidinyl			C3H6N	C1C[N]C1	QMYYABZHDVTROW-UHFFFAOYSA-N	No	-0.1	56.05	0
129734886	azetidinyl fluoronaphthyridine			C11H10FN3	C1CN(C1)C2=C(N=C3C(=C2)C=CC=N3)F	AYQYHJWXVAFSLI-UHFFFAOYSA-N	No	2.1	203.086	0
58546768	fluoronaphthyridine			C8H5FN2	C1=CC2=C(N=C1)N=C(C=C2)F	YUMCAWUAVINQTG-UHFFFAOYSA-N	No	1.9	148.044	0
14974	Pristinamycin IA	C11615		C45H54N8O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C	YGXCETJZBDTKRY-UHFFFAOYSA-N	No	2.8	866.396	0
62662	7782-63-0	D01725		FeH14O11S	O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Fe+2]	SURQXAFEQWPFPV-UHFFFAOYSA-L	Yes	NA	277.961	0
71443210	590401-65-3			H12O9S	O.O.O.O.O.OS(=O)(=O)O	KUNICNFETYAKKO-UHFFFAOYSA-N	Yes	NA	188.02	0
206186	Antibiotic A 204A			C49H84O17	CC1C(OC(C(C1OC)C)(C)O)C2CCC(O2)C3CCC(O3)C4(C(C(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC7CCC(C(O7)C)OC)(C)OC)OC)C)C)OC)C	RHDSQRNKIIRGBB-UHFFFAOYSA-N	No	5	944.571	0
6438358	ONO-4057			C27H34O7	COC1=CC=C(C=C1)C=CCCCCOC2=C(C(=CC=C2)OCCCCC(=O)O)CCC(=O)O	JOPSSWGWLCLPPF-RUDMXATFSA-N	No	5.1	470.23	0
90474546	Calcium triple superphosphate			Ca2H5O12P3	OP(=O)(O)[O-].OP(=O)(O)[O-].OP(=O)([O-])[O-].[Ca+2].[Ca+2]	YPPBTFOGOGUDCJ-UHFFFAOYSA-J	Yes	NA	369.825	0
129630312	alanine lactate			C6H11NO5	CC(C(=O)OOC(=O)C(C)O)N	WNPMYHXPMKZUHK-UHFFFAOYSA-N	No	-0.6	177.064	0
4622	Oxibendazole	D05293		C12H15N3O3	CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	RAOCRURYZCVHMG-UHFFFAOYSA-N	No	2.4	249.111	0
14251	Cetrimide			C17H38N+	CCCCCCCCCCCCCC[N+](C)(C)C	GLFDLEXFOHUASB-UHFFFAOYSA-N	No	7	256.3	1
87114380	SCHEMBL479518			C36H76N2O4	CCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCC[N+](C)(C)C.C(=O)(C(=O)[O-])[O-]	XNYQOAOGCKKCNI-UHFFFAOYSA-L	Yes	NA	600.581	0
5702161	Fenoterol hydrobromide	D01428		C17H22BrNO4	CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O.Br	SGZRQMALQBXAIQ-UHFFFAOYSA-N	Yes	NA	383.073	0
71342	Pancopride	D05348		C18H24ClN3O2	C1CC1COC2=CC(=C(C=C2C(=O)NC3CN4CCC3CC4)Cl)N	DBQMQBCSKXTCIJ-UHFFFAOYSA-N	No	2.5	349.156	0
14783	CADMIUM SULFIDE			CdS	S=[Cd]	CJOBVZJTOIVNNF-UHFFFAOYSA-N	No	NA	145.875	0
81462	bis-tris			C8H19NO5	C(CO)N(CCO)C(CO)(CO)CO	OWMVSZAMULFTJU-UHFFFAOYSA-N	No	-3.3	209.126	0
3494	Glycopyrronium	D10938	HMDB0015121	C19H28NO3+	C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C	ANGKOCUUWGHLCE-UHFFFAOYSA-N	No	3.1	318.207	1
114142	IN 264			C17H23Br2N3	C[N+](C)(C)CCC[N+]1=CC=CC2=C1C3=CC=CC=C3N2.[Br-].[Br-]	FYXPTECHEQODIG-UHFFFAOYSA-M	Yes	NA	429.024	0
24008	Lead(II) sulfate			O4PbS	[O-]S(=O)(=O)[O-].[Pb+2]	KEQXNNJHMWSZHK-UHFFFAOYSA-L	Yes	NA	303.928	0
5388319	Miyabenol C		HMDB0041555	C42H32O9	C1=CC(=CC=C1C=CC2=CC(=CC3=C2C(C(O3)C4=CC=C(C=C4)O)C5=CC(=CC6=C5C(C(O6)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O)O	RKFYYCKIHVEWHX-DAFODLJHSA-N	No	7.7	680.205	0
484758	Kobophenol A			C56H44O13	C1=CC(=CC=C1C2C(C(C(O2)C3=CC=C(C=C3)O)C4=CC(=CC5=C4C(C(O5)C6=CC=C(C=C6)O)C7=CC(=CC8=C7C(C(O8)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)O)O)C1=CC(=CC(=C1)O)O)O	RAUCCLKIJHMTND-LUPMIFTGSA-N	No	8.8	924.278	0
6796	Benzo[f]quinoline			C13H9N	C1=CC=C2C(=C1)C=CC3=C2C=CC=N3	HCAUQPZEWLULFJ-UHFFFAOYSA-N	No	3.5	179.073	0
11234	GLYCERYLPHOSPHORYLCHOLINE			C8H20NO6P	C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O	SUHOQUVVVLNYQR-UHFFFAOYSA-N	No	-2.3	257.103	0
5606	tulobuterol	D02151		C12H18ClNO	CC(C)(C)NCC(C1=CC=CC=C1Cl)O	YREYLAVBNPACJM-UHFFFAOYSA-N	No	2.3	227.108	0
1228	100828-16-8			C8H17N2O5P	C1CN(CC(N1)C(=O)O)CCCP(=O)(O)O	CUVGUPIVTLGRGI-UHFFFAOYSA-N	No	-6.8	252.088	0
3037017	CI 986			C21H35N3O2S2	CC(C)(C)C1=CC(=CC(=C1[O-])C(C)(C)C)C2=NNC(=S)S2.C[N+](C)(C)CCO	BIZSVVIRPJXFOI-UHFFFAOYSA-M	Yes	NA	425.217	0
9756	Nickelous acetate			C4H6NiO4	CC(=O)[O-].CC(=O)[O-].[Ni+2]	AIYYMMQIMJOTBM-UHFFFAOYSA-L	Yes	NA	175.962	0
16152170	Teicoplanin A3-1	C13613		C72H68Cl2N8O28	CC(=O)NC1C(C(C(OC1OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O)OC9=C(C=C(CC1C(=O)NC(C2=CC(=CC(=C2)O)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C(=O)N6)C=C9)Cl)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)CO)O)O	SUFIXUDUKRJOBH-JSMFNTJWSA-N	No	-1.7	1562.352	0
223997	ADRENOSTERONE	C05285	HMDB0006772	C19H24O3	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C	RZRPTBIGEANTGU-IRIMSJTPSA-N	No	1.6	300.173	0
54675810	Erythorbic acid	C20364		C6H8O6	C(C(C1C(=C(C(=O)O1)O)O)O)O	CIWBSHSKHKDKBQ-DUZGATOHSA-N	No	-1.6	176.032	0
6367922	AC1L2VFN			C29H37N2O2+	CCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC	GKLGUKVTTNJEBK-UHFFFAOYSA-N	No	9.1	445.286	1
6108780	Calcofluor M2R			C40H44N12O10S2	C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O	CNGYZEMWVAWWOB-VAWYXSNFSA-N	No	3.5	916.274	0
3058751	(S)-Norfluoxetine			C16H16F3NO	C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F	WIQRCHMSJFFONW-HNNXBMFYSA-N	No	3.5	295.118	0
10171019	51166-71-3			C56H98O35	COCC1C2C(C(C(O1)OC3C(OC(C(C3O)OC)OC4C(OC(C(C4O)OC)OC5C(OC(C(C5O)OC)OC6C(OC(C(C6O)OC)OC7C(OC(C(C7O)OC)OC8C(OC(O2)C(C8O)OC)COC)COC)COC)COC)COC)COC)OC)O	QGKBSGBYSPTPKJ-UZMKXNTCSA-N	No	-7.5	1330.589	0
3050668	D 252			C19H27N3O4S2	CC[N+](C)(CC)CCN1C2=CC=CC=C2SC3=C1N=CC=C3.COS(=O)(=O)[O-]	HBSAKLPMRQFUIB-UHFFFAOYSA-M	Yes	NA	425.144	0
3051463	D 224			C18H21N3S	CN1CCCC(C1)CN2C3=CC=CC=C3SC4=C2N=CC=C4	RMNGITPGXJLUBV-UHFFFAOYSA-N	No	3.8	311.146	0
2314	bendiocarb	C14433		C11H13NO4	CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C	XEGGRYVFLWGFHI-UHFFFAOYSA-N	No	1.7	223.084	0
115195	YM-9429			C21H33NO	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)N3CCCCC3	HVXJILXIZHJUAE-UHFFFAOYSA-N	No	6.1	315.256	0
101948130	11-Dehydrodexamethasone			C22H27FO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(=CC2(C1(C(=O)CO)O)C)O)F)C	MVDXDDKKTDRSCE-RLMYIHAOSA-N	No	2.2	390.184	0
161109	20-Hydroxypregn-4-en-3-one			C21H32O2	CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	RWBRUCCWZPSBFC-HWSYHKBZSA-N	No	4.2	316.24	0
71900	Nitrefazole			C10H8N4O4	CC1=NC(=CN1C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	NMTBSNPBIGRZBL-UHFFFAOYSA-N	No	2.1	248.055	0
4493	nilutamide	"C08164;D00965"	HMDB0014803	C12H10F3N3O4	CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C	XWXYUMMDTVBTOU-UHFFFAOYSA-N	No	2	317.062	0
65990	Tolafentrine			C28H31N3O4S	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C3=NC4CCN(CC4C5=CC(=C(C=C53)OC)OC)C	FVZJIAUYFDQQKJ-DQEYMECFSA-N	No	4.1	505.204	0
1725	4-aminobenzamidine			C7H9N3	C1=CC(=CC=C1C(=N)N)N	WPANETAWYGDRLL-UHFFFAOYSA-N	No	-0.5	135.08	0
53597	Liberty			C5H15N2O4P	CP(=O)(CCC(C(=O)[O-])N)O.[NH4+]	ZBMRKNMTMPPMMK-UHFFFAOYSA-N	Yes	NA	198.077	0
172847	Abruquinone A			C19H20O7	COC1=C(C=C2C(=C1)CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC	ILLAZKQERSVUDX-LLVKDONJSA-N	No	2.1	360.121	0
3051113	4-OH-CP			C7H15Cl2N2O2P	C1COP(NC1O)N(CCCl)CCCl	UGYXAZPJFUKXSM-UHFFFAOYSA-N	No	0.8	260.025	0
5196	Semicarbazide	C02077		CH5N3O	C(=O)(N)NN	DUIOPKIIICUYRZ-UHFFFAOYSA-N	No	-1.8	75.043	0
101191014	semicarbazone			CH2N3O-	C(=O)(N)N=[N-]	HGUMDWMZLMSADB-UHFFFAOYSA-N	No	0.2	72.02	-1
7127	METHYLEUGENOL	C10454	HMDB0031864	C11H14O2	COC1=C(C=C(C=C1)CC=C)OC	ZYEMGPIYFIJGTP-UHFFFAOYSA-N	No	2.5	178.099	0
67539	4-diazoniobenzenesulfonate			C6H4N2O3S	C1=CC(=CC=C1[N+]#N)S(=O)(=O)[O-]	UEUIKXVPXLWUDU-UHFFFAOYSA-N	No	1.2	183.994	0
440940	ADP-mannose	C06192	HMDB0006369	C16H25N5O15P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O	WFPZSXYXPSUOPY-RYRBFGMPSA-N	No	-6.2	589.082	0
448873	URIDINE-5'-DIPHOSPHATE-MANNOSE			C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-NYYOCOOHSA-N	No	-6.3	566.055	0
439244	CDP-glucose	C00501	HMDB0003369	C15H25N3O16P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	CGPHZDRCVSLMCF-JZMIEXBBSA-N	No	-6.5	565.071	0
439249	CDP-glycerol	C00513	HMDB0059599	C12H21N3O13P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O	HHPOUCCVONEPRK-JANFQQFMSA-N	No	-5.3	477.055	0
444182	sn-glycero-3-phosphoserine			C6H14NO8P	C(C(COP(=O)(O)OCC(C(=O)O)N)O)O	ZWZWYGMENQVNFU-UHNVWZDZSA-N	No	-5.9	259.046	0
12147687	73305-09-6			C10H13NO	COC1=CC2=C(CC(C2)N)C=C1	HLXHCNWEVQNNKA-UHFFFAOYSA-N	No	1.3	163.1	0
4555259	Aescin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-UHFFFAOYSA-N	No	0.7	1130.551	0
3086651	Zankiren hydrochloride	D03745		C35H56ClN5O6S2	CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2=CSC=N2)NC(=O)C(CC3=CC=CC=C3)CS(=O)(=O)N4CCN(CC4)C)O)O.Cl	KNHOFQRNQBONFF-RWGZXCQOSA-N	Yes	NA	741.336	0
92427	Aluminum maltolate			C18H15AlO9	CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].[Al+3]	LIRCFGBNQPWVRY-UHFFFAOYSA-K	Yes	NA	402.053	0
23624907	glycidyl			C21H34O3	CCC=CCC=CCC=CCCCCCCCC(=O)OCC1CO1	SGFJJNBUMXQSMU-PDBXOOCHSA-N	No	5.9	334.251	0
135415618	9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE			C15H17N5O2	C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CCCCO	JHBXNPBKSPYOFT-UHFFFAOYSA-N	No	0.8	299.138	0
8230	Argipressin tannate	C13662		C46H65N15O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	KBZOIRJILGZLEJ-UHFFFAOYSA-N	No	-4.8	1083.438	0
640	2'-Desoxyuridine			C9H12N2O5	C1C(C(OC1N2C=CC(=O)NC2=O)CO)O	MXHRCPNRJAMMIM-UHFFFAOYSA-N	No	-1.6	228.075	0
26126	BERYLLIUM NITRATE			BeN2O6	[Be+2].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]	RFVVBBUVWAIIBT-UHFFFAOYSA-N	Yes	NA	132.988	0
23681045	SODIUM TRICHLOROACETATE	C18808		C2Cl3NaO2	C(=O)(C(Cl)(Cl)Cl)[O-].[Na+]	SAQSTQBVENFSKT-UHFFFAOYSA-M	Yes	NA	183.886	0
6324616	Rifamycin SV	"C12044;D02549"		C37H47NO12	CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C	HJYYPODYNSCCOU-ODRIEIDWSA-N	No	4.9	697.31	0
67717	2,2,2-Trifluoroacetamide			C2H2F3NO	C(=O)(C(F)(F)F)N	NRKYWOKHZRQRJR-UHFFFAOYSA-N	No	0.1	113.009	0
8333	DIPHENYLACETIC ACID			C14H12O2	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O	PYHXGXCGESYPCW-UHFFFAOYSA-N	No	3.1	212.084	0
31358	Dimedone			C8H12O2	CC1(CC(=O)CC(=O)C1)C	BADXJIPKFRBFOT-UHFFFAOYSA-N	No	0.8	140.084	0
70134	875-74-1			C8H9NO2	C1=CC=C(C=C1)C(C(=O)O)N	ZGUNAGUHMKGQNY-SSDOTTSWSA-N	No	-1.7	151.063	0
99558	Thiosine		HMDB0029178	C5H12N2O2S	C(CSCC(C(=O)O)N)N	GHSJKUNUIHUPDF-BYPYZUCNSA-N	No	-3.7	164.062	0
123195	Diazene	C05360		H2N2	N=N	RAABOESOVLLHRU-UHFFFAOYSA-N	No	1.5	30.022	0
3036056	NP-III			C20H18N2O10	COC(CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CC(OC)OO)C1=O)OO	UFXGQUPBYNXNEW-UHFFFAOYSA-N	No	-0.1	446.096	0
16136567	Motilin (human, porcine)			C120H188N34O35S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(CC4=CC=CC=C4)N	LVRVABPNVHYXRT-BQWXUCBYSA-N	No	-14	2698.373	0
32464	Acetylshikonin	C17413		C18H18O6	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C	WNFXUXZJJKTDOZ-UHFFFAOYSA-N	No	3.5	330.11	0
72968	Neplanocin A			C11H13N5O3	C1=C(C(C(C1N2C=NC3=C2N=CN=C3N)O)O)CO	XUGWUUDOWNZAGW-VDAHYXPESA-N	No	-2	263.102	0
8949	Magnesium citrate dibasic			C6H6MgO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Mg+2]	DIXGJWCZQHXZNR-UHFFFAOYSA-L	Yes	NA	213.996	0
50287	TIOTIDINE	D06157		C10H16N8S2	CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC#N	YDDXVAXDYKBWDX-UHFFFAOYSA-N	No	-0.4	312.094	0
5993	chlordane	C14176		C10H6Cl8	C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	BIWJNBZANLAXMG-UHFFFAOYSA-N	No	4.9	409.792	0
12313421	TRANS-NONACHLOR	C18145	HMDB0059570	C10H5Cl9	C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	OCHOKXCPKDPNQU-FLVMBEMLSA-N	No	5.2	443.753	0
13930	HEPTACHLOR EPOXIDE	C14327		C10H5Cl7O	C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	ZXFXBSWRVIQKOD-UHFFFAOYSA-N	No	3.7	387.813	0
71317194	Heptachlor Epoxide A			C10H5Cl7O	C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	ZXFXBSWRVIQKOD-WOBUKFROSA-N	No	3.7	387.813	0
2286	BISPHENOL A DIGLYCIDYL ETHER	C14348	HMDB0032737	C21H24O4	CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4	LCFVJGUPQDGYKZ-UHFFFAOYSA-N	No	4	340.167	0
5520	(1,2,5,6-Tetrahydropyridine-4-yl)methylphosphinic acid			C6H12NO2P	CP(=O)(C1=CC[NH2+]CC1)[O-]	MFUKVPOVVKKLRQ-UHFFFAOYSA-N	No	-1.3	161.061	0
163983	115931-65-2			C27H25F3N6O	C1CN(CCN1CC2=CC=CC=C2)CC(=O)N3CC=C(N4C3=C(C=N4)C#N)C5=CC(=CC=C5)C(F)(F)F	KVRVFYBZHKPBDB-UHFFFAOYSA-N	No	3.6	506.204	0
130595	HP 228			C45H63N15O8	CCCCC(C(=O)NC(CCC(=O)N)C(=O)NC(CC1C=NC=N1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N)N	JMWOGOGGXYCJQC-YYQZADIYSA-N	No	-1.6	941.498	0
10107	Chlorfenvinphos			C12H14Cl3O4P	CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl	FSAVDKDHPDSCTO-UHFFFAOYSA-N	No	3.1	357.97	0
107724	22-Hydroxycholesterol			C27H46O2	CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	RZPAXNJLEKLXNO-UKNNTIGFSA-N	No	7	402.35	0
23618004	UNII-N4JMG9AVTJ			C22H31Cl2N3	CN1C=C(C2=CC=CC=C21)CCC3=CC=[N+](C=C3)CCC[N+](C)(C)C.[Cl-].[Cl-]	OCGHTXCFNFYSEY-UHFFFAOYSA-L	Yes	NA	407.19	0
16072587	Mn-Mesoporphyrin			C34H36MnN4O4	CCC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)CC)[N-]4)C)CCC(=O)O)CCC(=O)O)C)C.[Mn+2]	ODTSJGHGAQRILJ-UHFFFAOYSA-L	Yes	NA	619.212	0
4108	Methoctramine			C36H62N4O2	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC	RPMBYDYUVKEZJA-UHFFFAOYSA-N	No	6.8	582.487	0
16132042	Alamethicin (U-22324)			C92H150N22O25	CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C	LGHSQOCGTJHDIL-UTXLBGCNSA-N	No	-1.8	1963.114	0
135742509	3'-O-Methylguanosine		HMDB0006038	C11H15N5O5	COC1C(OC(C1O)N2C=NC3=C2N=C(NC3=O)N)CO	UYARPHAXAJAZLU-KQYNXXCUSA-N	No	-1.9	297.107	0
107701	1662-06-2			C21H32O3	CC(C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)O	MASCESDECGBIBB-FSHQYNQFSA-N	No	2.5	332.235	0
3034369	EINECS 236-545-8			C18H22O8P2	CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)OP(=O)(O)O	NLORYLAYLIXTID-ZCXUNETKSA-N	No	2.5	428.079	0
7054	Isatin	C11129	HMDB0061933	C8H5NO2	C1=CC=C2C(=C1)C(=O)C(=O)N2	JXDYKVIHCLTXOP-UHFFFAOYSA-N	No	0.8	147.032	0
133323	(+)-Isoboldine	C09541		C19H21NO4	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC	LINHZVMHXABQLB-ZDUSSCGKSA-N	No	2.2	327.147	0
119214	6-Fluoromevalonate			C6H9FO3	C1COC(=O)CC1(CF)O	DPPMVKMESJJAJZ-UHFFFAOYSA-N	No	-0.3	148.054	0
32170	Articaine	D07468		C13H20N2O3S	CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC	QTGIAADRBBLJGA-UHFFFAOYSA-N	No	2.8	284.119	0
5327339	Inhibitor 50			C18H17N3O8S	C1=CC(=CC(=C1)S(=O)(=O)NCC2=NC=C(C=C2)C(=O)NC(CC(=O)O)C=O)C(=O)O	MENAYYMPBRSAAE-AWEZNQCLSA-N	No	-0.8	435.074	0
23670520	Sodium 2-(4-methoxyphenoxy)propanoate			C10H11NaO4	CC(C(=O)[O-])OC1=CC=C(C=C1)OC.[Na+]	SKORRGYRKQDXRS-UHFFFAOYSA-M	Yes	NA	218.056	0
5461108	adenylpyrophosphate			C10H12N5O13P3-4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O	ZKHQWZAMYRWXGA-KQYNXXCUSA-J	No	-6	502.964	-4
65335	TICLOPIDINE HYDROCHLORIDE	D01028		C14H15Cl2NS	C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl.Cl	MTKNGOHFNXIVOS-UHFFFAOYSA-N	Yes	NA	299.03	0
115198	Metadoxine	D08186		C13H18N2O6	CC1=NC=C(C(=C1O)CO)CO.C1CC(=O)NC1C(=O)O	RYKKQQUKJJGFMN-HVDRVSQOSA-N	Yes	NA	298.116	0
15764428	Aminothiol			H3NS	NS	RSPCKAHMRANGJZ-UHFFFAOYSA-N	No	-0.2	48.999	0
71751243	norscopolamine			C16H19NO4	C1C(CC2C3C(C1N2)O3)OC(=O)C(CO)C4=CC=CC=C4	MOYZEMOPQDTDHA-AOAHJRJYSA-N	No	0.9	289.131	0
119515	Propranolol glucuronide			C22H29NO8	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)OC3C(C(C(C(O3)C(=O)O)O)O)O	PCALHJGQCKATMK-PLEVBHNASA-N	No	-0.7	435.189	0
115274	Naphthoxylactic acid			C13H12O4	C1=CC=C2C(=C1)C=CC=C2OCC(C(=O)O)O	CFQFHRDQYGTGFA-UHFFFAOYSA-N	No	2.6	232.074	0
107858	Mono-isopropyl-disopyramide		HMDB0061024	C18H23N3O	CC(C)NCCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N	UWNSWIXIVDMCHZ-UHFFFAOYSA-N	No	1.9	297.184	0
8449	2,4-DICHLOROPHENOL	C02625	HMDB0004811	C6H4Cl2O	C1=CC(=C(C=C1Cl)Cl)O	HFZWRUODUSTPEG-UHFFFAOYSA-N	No	3.1	161.964	0
2377	Bifemelane	D07528		C18H23NO	CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2	QSQQPMHPCBLLGX-UHFFFAOYSA-N	No	4.1	269.178	0
6917789	bifemelane hydrochloride			C18H24ClNO	CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2.Cl	MEAHDXWXNNDSAK-UHFFFAOYSA-N	Yes	NA	305.155	0
442004	atractyloside	C09064		C30H44K2O16S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]	IUCNQFHEWLYECJ-FNAJZLPOSA-L	Yes	NA	802.134	0
656725	Affi gel blue	C13746		C29H20ClN7O11S3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N	JQYMGXZJTCOARG-UHFFFAOYSA-N	No	4.4	773.007	0
121985	sinitrodil			C10H10N2O5	C1N(C(=O)C2=CC=CC=C2O1)CCO[N+](=O)[O-]	POVFCWQCRHXYAB-UHFFFAOYSA-N	No	1.5	238.059	0
24861	FERRIC PHOSPHATE			FeO4P	[O-]P(=O)([O-])[O-].[Fe+3]	WBJZTOZJJYAKHQ-UHFFFAOYSA-K	Yes	NA	150.888	0
56840845	Sodium ferric EDTA			C10H12FeN2NaO8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Fe+3]	MKWYFZFMAMBPQK-UHFFFAOYSA-J	Yes	NA	366.984	0
27400	Pizotifen	D05523		C19H21NS	CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1	FIADGNVRKBPQEU-UHFFFAOYSA-N	No	3.8	295.139	0
5478845	Ala-Ala-Ala			C9H17N3O4	CC(C(=O)NC(C)C(=O)NC(C)C(=O)O)N	BYXHQQCXAJARLQ-ZLUOBGJFSA-N	No	-4.7	231.122	0
16730373	31830-31-6			C6H6O3	C1=COC(=C1CO)C=O	CETXOEGRUBXUAL-UHFFFAOYSA-N	No	-0.1	126.032	0
135402045	tetrahydrobiopterin		HMDB0000027	C9H15N5O3	CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O	FNKQXYHWGSIFBK-UHFFFAOYSA-N	No	-1.9	241.117	0
132303	Osutidine			C19H28N4O5S2	CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C	GZPOYVTZKHVRHE-UHFFFAOYSA-N	No	0.2	456.15	0
443879	tolterodine	"C07750;D00646"	HMDB0015170	C22H31NO	CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2	OOGJQPCLVADCPB-HXUWFJFHSA-N	No	5.6	325.241	0
54680690	demeclocycline	D03680	HMDB0014756	C21H21ClN2O8	CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O	GUXHBMASAHGULD-SEYHBJAFSA-N	No	0.7	464.099	0
2723630	1072-71-5			C2H2N2S3	C1(=S)NNC(=S)S1	BIGYLAKFCGVRAN-UHFFFAOYSA-N	No	1.3	149.938	0
6397996	Selenium dimer			Se2	[Se][Se]	XIMIGUBYDJDCKI-UHFFFAOYSA-N	No	NA	159.833	0
470939	"pyrazine-2-carboxamide; pyridine-4-carbohydrazide"			C11H12N6O2	C1=CN=CC=C1C(=O)NN.C1=CN=C(C=N1)C(=O)N	BEULNLNSUHHWPH-UHFFFAOYSA-N	Yes	NA	260.102	0
16129706	SOMATOSTATIN			C76H104N18O19S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O	NHXLMOGPVYXJNR-ATOGVRKGSA-N	No	-3.1	1636.717	0
2880	Croconazole	"C11096;D07752"		C18H15ClN2O	C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3	WHPAGCJNPTUGGD-UHFFFAOYSA-N	No	4.3	310.087	0
167155	ZINC BORATE			B2O6Zn3	B([O-])([O-])[O-].B([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2]	BIKXLKXABVUSMH-UHFFFAOYSA-N	Yes	NA	311.772	0
9889686	SCHEMBL6938692			C27H38F2N2O	CCCCCCCNC(=O)NC1=C(C=C(C=C1CCC2=CC=C(C=C2)CC(C)(C)C)F)F	XWWXRQIQZOTQGF-UHFFFAOYSA-N	No	8.2	444.295	0
6484	DIBUTYLTIN			C8H18Sn	CCCC[Sn]CCCC	AYOHIQLKSOJJQH-UHFFFAOYSA-N	No	NA	234.043	0
12688	DIBUTYLTIN DICHLORIDE			C8H18Cl2Sn	CCCC[Sn](CCCC)(Cl)Cl	RJGHQTVXGKYATR-UHFFFAOYSA-L	No	NA	303.981	0
13818	Methylphosphonic acid	C20396		CH5O3P	CP(=O)(O)O	YACKEPLHDIMKIO-UHFFFAOYSA-N	No	-1.6	95.998	0
2724540	(R)-2-Chloropropanoic acid			C3H5ClO2	CC(C(=O)O)Cl	GAWAYYRQGQZKCR-UWTATZPHSA-N	No	0.8	107.998	0
47938	FENOXAPROP-ETHYL	C11024		C18H16ClNO5	CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl	PQKBPHSEKWERTG-UHFFFAOYSA-N	No	4.1	361.072	0
7015704	H-Glu-Lys-OH		HMDB0004207	C11H21N3O5	C(CCN)CC(C(=O)O)NC(=O)C(CCC(=O)O)N	BBBXWRGITSUJPB-YUMQZZPRSA-N	No	-6.3	275.148	0
58638	Acetylsulfapyridine			C13H13N3O3S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=N2	CYLYVXPHAQLXFG-UHFFFAOYSA-N	No	-0.1	291.068	0
129638006	Warfarin Salicylate			C26H20O7	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C=CC=C3OC(=O)C4=CC=CC=C4O)OC2=O)O	KGZAZDXYZZZNEG-UHFFFAOYSA-N	No	4.3	444.121	0
68791	Imexon	D08932		C4H5N3O	C1C2N1C(=O)N=C2N	BIXBBIPTYBJTRY-UHFFFAOYSA-N	No	-1.4	111.043	0
2528	Metrizoic acid	C14165		C12H11I3N2O4	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I	GGGDNPWHMNJRFN-UHFFFAOYSA-N	No	1.9	627.785	0
17587	N,N-Dimethylacrylamide			C5H9NO	CN(C)C(=O)C=C	YLGYACDQVQQZSW-UHFFFAOYSA-N	No	0.3	99.068	0
129630423	pregnenediol			C21H34O2	CC12CCCCC1CCC3C2CCC4(C3CCC4C=C(O)O)C	LOKKBDIQFYSJEU-DIKHCDEOSA-N	No	7.1	318.256	0
66064	Trifluoperazine dihydrochloride	D00799		C21H26Cl2F3N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F.Cl.Cl	BXDAOUXDMHXPDI-UHFFFAOYSA-N	Yes	NA	479.118	0
7914	Diisopropyl ether			C6H14O	CC(C)OC(C)C	ZAFNJMIOTHYJRJ-UHFFFAOYSA-N	No	1.5	102.104	0
71826	Cletoquine			C16H22ClN3O	CC(CCCNCCO)NC1=C2C=CC(=CC2=NC=C1)Cl	XFICNUNWUREFDP-UHFFFAOYSA-N	No	2.7	307.145	0
122672	Bisdesethylchloroquine			C14H18ClN3	CC(CCCN)NC1=C2C=CC(=CC2=NC=C1)Cl	GYEDIFVVTRKXHP-UHFFFAOYSA-N	No	2.9	263.119	0
5702160	famotidine	D00318		C8H15N7O2S3	C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N	XUFQPHANEAPEMJ-UHFFFAOYSA-N	No	-0.6	337.045	0
53978526	benzoyl-l-arg ethyl ester			C15H22N4O3	CCOC(=O)C(CCCN=C(N)N)(C(=O)C1=CC=CC=C1)N	JWQLUXCUIPBLNX-OAHLLOKOSA-N	No	0.2	306.169	0
3032556	Antigastrin			C13H12N2S	C1=CC=C(C=C1)C(C2=CC=CC=N2)C(=S)N	FOQYDURHXZVLFT-UHFFFAOYSA-N	No	1.4	228.072	0
22012	Stigmast-5-en-3-ol			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	KZJWDPNRJALLNS-BWRKXDIJSA-N	No	9.3	414.386	0
5319192	Magnesium lactate			C6H10MgO6	CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Mg+2]	OVGXLJDWSLQDRT-UHFFFAOYSA-L	Yes	NA	202.033	0
6446650	Mofegiline hydrochloride	D03733		C11H14ClF2N	C1=CC(=CC=C1CCC(=CF)CN)F.Cl	QUCNNQHLIHGBIA-HCUGZAAXSA-N	Yes	NA	233.078	0
3086400	Quinagolide hydrochloride	D08457		C20H34ClN3O3S	CCCN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC.Cl	DVLKVIJLALMCBQ-MSSRUXLCSA-N	Yes	NA	431.201	0
55645	Quinagolida			C20H33N3O3S	CCCN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC	GDFGTRDCCWFXTG-UHFFFAOYSA-N	No	3.1	395.224	0
198716	Olpadronic acid			C5H15NO7P2	CN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	UGEPSJNLORCRBO-UHFFFAOYSA-N	No	-5.9	263.032	0
198715	Dimethyl APD			C5H13NNa2O7P2	CN(C)CCC(O)(P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+]	JFGHPLSPUGOSLV-UHFFFAOYSA-L	Yes	NA	306.996	0
11852	PENTABROMOPHENOL			C6HBr5O	C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)O	SVHOVVJFOWGYJO-UHFFFAOYSA-N	No	5	487.59	0
65432	1,4-Dioxane-2,5-dione			C4H4O4	C1C(=O)OCC(=O)O1	RKDVKSZUMVYZHH-UHFFFAOYSA-N	No	-0.2	116.011	0
133914	82469-79-2			C28H50O8	CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)CCC	GWVUTNGDMGTPFE-UHFFFAOYSA-N	No	7.4	514.351	0
4100	methazolamide	"C07764;D00655"	HMDB0014841	C5H8N4O3S2	CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C	FLOSMHQXBMRNHR-UHFFFAOYSA-N	No	0.1	236.004	0
39468	LEVOBUNOLOL	"C07914;D08115"	HMDB0015341	C17H25NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O	IXHBTMCLRNMKHZ-LBPRGKRZSA-N	No	2.4	291.183	0
162349	Dihydrobunolol	C04875		C17H27NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2O)O	LGXDICLRWHYEIS-UHFFFAOYSA-N	No	1.7	293.199	0
10255083	CARMINIC ACID			C22H20O13	CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	DGQLVPJVXFOQEV-JNVSTXMASA-N	No	0.5	492.09	0
3040681	3-(4-Amidinophenyl)alanine			C10H13N3O2	C1=CC(=CC=C1CC(C(=O)O)N)C(=N)N	XPRCPVGCTGELMN-QMMMGPOBSA-N	No	-2.1	207.101	0
439822	D-Phe-Pro-Arg-CH2Cl	C02828		C21H31ClN6O3	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)CCl	KWPACVJPAFGBEQ-BRWVUGGUSA-N	No	0.2	450.215	0
16402	1,6-Hexanediamine			C6H16N2	C(CCCN)CCN	NAQMVNRVTILPCV-UHFFFAOYSA-N	No	-0.2	116.131	0
17857	Isophoronediamine			C10H22N2	CC1(CC(CC(C1)(C)CN)N)C	RNLHGQLZWXBQNY-UHFFFAOYSA-N	No	1.1	170.178	0
312915	Nafronyl oxalate	D05107		C26H35NO7	CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)O)O	SSAJNPNVUYMUCI-UHFFFAOYSA-N	Yes	NA	473.241	0
32281	24305-27-9			C16H22N6O4	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N	XNSAINXGIQZQOO-UHFFFAOYSA-N	No	-2.5	362.17	0
129632292	phosphohexose			C6H11O8P	C(C1C(C(C(C(O1)(O)P(=O)=O)O)O)O)O	RWQKCSWYCXTXHI-UHFFFAOYSA-N	No	-3.7	242.019	0
6440557	lambda-Cyhalothrin			C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C	ZXQYGBMAQZUVMI-RDDWSQKMSA-N	No	6.1	449.101	0
16219856	PREDNISOLONE SODIUM SUCCINATE			C25H32NaO8	CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C)O.[Na]	BKKKAAMXMKMGER-CODXZCKSSA-N	Yes	NA	483.199	0
101788	11beta-Hydroxyprogesterone	C05498		C21H30O3	CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C	BFZHCUBIASXHPK-ATWVFEABSA-N	No	2.4	330.219	0
72187	Zidovudine triphosphate			C10H16N5O13P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]	GLWHPRRGGYLLRV-XLPZGREQSA-N	No	-3.2	506.996	0
3045270	Isobutyl isocyanide			C5H9N	CC(C)C[N+]#[C-]	SSWVVEYZXQCZNK-UHFFFAOYSA-N	No	1.1	83.073	0
5282175	Rescula	D01452		C25H44O5	CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)OC(C)C)O)O	XXUPXHKCPIKWLR-JHUOEJJVSA-N	No	4.9	424.319	0
18949353	monomethyl trisilanol			CH4OSi3	C[Si](O)[Si][Si]	VCGPDCPYQVFCNI-UHFFFAOYSA-N	No	NA	115.957	0
21922114	trisilanol			HOSi3	O[Si][Si][Si]	DANJDLPXDCLBQE-UHFFFAOYSA-N	No	NA	100.934	0
23664765	Sodium pivalate			C5H9NaO2	CC(C)(C)C(=O)[O-].[Na+]	SJRDNQOIQZOVQD-UHFFFAOYSA-M	Yes	NA	124.05	0
104755	SILVER ION		HMDB0002659	Ag+	[Ag+]	FOIXSVOLVBLSDH-UHFFFAOYSA-N	No	NA	106.905	1
16132443	Antarelix			C74H100ClN15O14	CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	NOENHWMKHNSHGX-FAZSUBJTSA-N	No	4.5	1457.726	0
10041070	Altrenogest	D02840		C21H26O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O	VWAUPFMBXBWEQY-ANULTFPQSA-N	No	2.8	310.193	0
25890	benzo[a]pyren-3-ol	C14461		C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O	SPUUWWRWIAEPDB-UHFFFAOYSA-N	No	5.9	268.089	0
47499	Latamoxef	"C07231;D08109"	HMDB0015574	C20H20N6O9S	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O	JWCSIUVGFCSJCK-CAVRMKNVSA-N	No	-0.6	520.101	0
2724039	Unithiol			C3H7NaO3S3	C(C(CS(=O)(=O)[O-])S)S.[Na+]	FGGPAWQCCGEWTJ-UHFFFAOYSA-M	Yes	NA	209.946	0
4794	GLUFOSINATE	C05042		C5H12NO4P	CP(=O)(CCC(C(=O)O)N)O	IAJOBQBIJHVGMQ-UHFFFAOYSA-N	No	-5	181.05	0
28117	Hexafluorosilicate			F6Si-2	F[Si-2](F)(F)(F)(F)F	OHORFAFFMDIQRR-UHFFFAOYSA-N	No	NA	141.967	-2
25694	Conray			C18H26I3N3O9	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O	VLHUSFYMPUDOEL-UHFFFAOYSA-N	Yes	NA	808.88	0
54679224	Gimeracil	D01846		C5H4ClNO2	C1=C(C(=CNC1=O)Cl)O	ZPLQIPFOCGIIHV-UHFFFAOYSA-N	No	-0.1	144.993	0
129630619	uric acid oxalate			C7H2N4O7	C12=C(NC(=O)N1)N3C(=O)N(C2=O)OC(=O)C(=O)O3	MVCXLXMFMRXXQS-UHFFFAOYSA-N	No	-1.2	253.992	0
3118	disulfoton	C18400		C8H19O2PS3	CCOP(=S)(OCC)SCCSCC	DOFZAZXDOSGAJZ-UHFFFAOYSA-N	No	4	274.028	0
135410029	pralidoxime iodide	D01572		C7H9IN2O	C[N+]1=CC=CC=C1C=NO.[I-]	QNBVYCDYFJUNLO-UHFFFAOYSA-N	Yes	NA	263.976	0
28864	LISURIDE	D08132	HMDB0014727	C20H26N4O	CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	BKRGVLQUQGGVSM-KBXCAEBGSA-N	No	2.7	338.211	0
71244	Rentiapril			C13H15NO4S2	C1C(N(C(S1)C2=CC=CC=C2O)C(=O)CCS)C(=O)O	BSHDUMDXSRLRBI-JOYOIKCWSA-N	No	1.3	313.044	0
6420039	moxisylyte hydrochloride	D01571		C16H26ClNO3	CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCCN(C)C.Cl	IPWGSXZCDPTDEH-UHFFFAOYSA-N	Yes	NA	315.16	0
3599	Miltefosine	D02494		C21H46NO4P	CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C	PQLXHQMOHUQAKB-UHFFFAOYSA-N	No	6.7	407.316	0
238938	2-CHLOROQUINOXALINE			C8H5ClN2	C1=CC=C2C(=C1)N=CC(=N2)Cl	BYHVGQHIAFURIL-UHFFFAOYSA-N	No	2.2	164.014	0
72462	Chlorsulfaquinoxaline			C14H11ClN4O2S	C1=CC2=NC(=CN=C2C(=C1)Cl)NS(=O)(=O)C3=CC=C(C=C3)N	CTSNHMQGVWXIEG-UHFFFAOYSA-N	No	2.3	334.029	0
100089	MLS003170843			C13H16O6	C1C2C(C(C(C(O2)O)O)O)OC(O1)C3=CC=CC=C3	FOLRUCXBTYDAQK-UHFFFAOYSA-N	No	-0.7	268.095	0
3917	Methylnoradrenaline	C17925	HMDB0002832	C9H13NO3	CC(C(C1=CC(=C(C=C1)O)O)O)N	GEFQWZLICWMTKF-UHFFFAOYSA-N	No	-0.8	183.09	0
9261	PYRAZINE		HMDB0034176	C4H4N2	C1=CN=CC=N1	KYQCOXFCLRTKLS-UHFFFAOYSA-N	No	-0.2	80.037	0
71308213	Ghrp-6			C46H56N12O6	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N	WZHKXNSOCOQYQX-KAGZITNASA-N	No	1.9	872.445	0
10405	5-Nonanone			C9H18O	CCCCC(=O)CCCC	WSGCRAOTEDLMFQ-UHFFFAOYSA-N	No	2.7	142.136	0
7910	4-Methylpentan-2-ol			C6H14O	CC(C)CC(C)O	WVYWICLMDOOCFB-UHFFFAOYSA-N	No	1.7	102.104	0
12297	2-HEXANOL		HMDB0061886	C6H14O	CCCCC(C)O	QNVRIHYSUZMSGM-UHFFFAOYSA-N	No	1.8	102.104	0
94140	stearoyl-CoA	C00412		C39H70N7O17P3S	CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	SIARJEKBADXQJG-LFZQUHGESA-N	No	2.8	1033.376	0
69301211	glucose chloride			C6H11ClO6	C(C1C(C(C(C(O1)(O)Cl)O)O)O)O	KIVAAYAQLOJIJR-GASJEMHNSA-N	No	-2.1	214.024	0
49789084	Iodopindolol			C14H19IN2O2	CC(C)NCC(COC1=CC=CC2=C1C(=CN2)I)O	LOMQONAZKMLAOB-UHFFFAOYSA-N	No	2.4	374.049	0
65888	Torbafylline			C16H26N4O4	CCOCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C)(C)O	QSXXLDDWVCEBFP-UHFFFAOYSA-N	No	0.8	338.195	0
21080	4979-32-2			C19H26N2S2	C1CCC(CC1)N(C2CCCCC2)SC3=NC4=CC=CC=C4S3	CMAUJSNXENPPOF-UHFFFAOYSA-N	No	6.7	346.154	0
30971	Spectinomycin dihydrochloride pentahydrate	D00869		C14H36Cl2N2O12	CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.O.O.O.O.O.Cl.Cl	DCHJOVNPPSBWHK-UXXUFHFZSA-N	Yes	NA	494.165	0
31236	2-PHENOXYETHANOL	D08359	HMDB0041607	C8H10O2	C1=CC=C(C=C1)OCCO	QCDWFXQBSFUVSP-UHFFFAOYSA-N	No	1.2	138.068	0
3036285	3,3'-T2 Sulfate			C15H13I2NO7S	C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)OS(=O)(=O)O)I	NBAZIIRGURJZJA-LBPRGKRZSA-N	No	0.5	604.85	0
6337	Chloroethane	"D04088;C18248"		C2H5Cl	CCCl	HRYZWHHZPQKTII-UHFFFAOYSA-N	No	1.2	64.008	0
441871	Scillirosan	C08880		C32H44O12	CC(=O)OC1CC2(C(CCC3(C2(CCC3C4=COC(=O)C=C4)O)C)C5(C1=CC(CC5)OC6C(C(C(C(O6)CO)O)O)O)C)O	LSMIOFMZNVEEBR-ICLSSMQGSA-N	No	-0.4	620.283	0
62881	Deferoxamine mesylate	D01186		C26H52N6O11S	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.CS(=O)(=O)O	IDDIJAWJANBQLJ-UHFFFAOYSA-N	Yes	NA	656.341	0
10379478	3'-Hydroxyropivacaine			C17H26N2O2	CCCN1CCCCC1C(=O)NC2=C(C=CC(=C2C)O)C	IXOVDWXTIIYVOJ-UHFFFAOYSA-N	No	2.5	290.199	0
10424332	4'-Hydroxyropivacaine			C17H26N2O2	CCCN1CCCCC1C(=O)NC2=C(C=C(C=C2C)O)C	BWDXZCNWLNJBBI-UHFFFAOYSA-N	No	2.5	290.199	0
69481	Tetraglycine			C8H14N4O5	C(C(=O)NCC(=O)NCC(=O)NCC(=O)O)N	QMOQBVOBWVNSNO-UHFFFAOYSA-N	No	-4.2	246.096	0
76970979	TETRAGLYCINE HYDROPERIODIDE			C32H84I14N16O32	C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.I.I.I.I.II.II.II.II.II	MHTIPMQDAXVYJV-UHFFFAOYSA-N	Yes	NA	2981.206	0
57112	LIFIBROL	D04737		C21H26O4	CC(C)(C)C1=CC=C(C=C1)CCC(COC2=CC=C(C=C2)C(=O)O)O	LNXBEIZREVRNTF-UHFFFAOYSA-N	No	4.8	342.183	0
2446	bromopride	D07101		C14H22BrN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br	GIYAQDDTCWHPPL-UHFFFAOYSA-N	No	2.8	343.09	0
101920884	Maleimide nitroxide			C13H20N2O3	CC1(CC(CC([NH+]1[O-])(C)C)N2C(=O)C=CC2=O)C	SJZIWUZEPVSBHU-UHFFFAOYSA-N	No	0.7	252.147	0
654	diethyl hydrogen phosphate	C06608	HMDB0012209	C4H11O4P	CCOP(=O)(O)OCC	UCQFCFPECQILOL-UHFFFAOYSA-N	No	-0.3	154.039	0
5282134	calcipotriene			C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-QNRBAYFRSA-N	No	4.3	412.298	0
9840900	GLC-756			C20H24N2OS	CN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)CSC4=CC=CC=N4	OZUQRMYHPWAQQC-QGPMSJSTSA-N	No	4.1	340.161	0
5282197	plaunotol	"C13273;D01803"		C20H34O2	CC(=CCCC(=CCCC(=CCCC(=CCO)C)CO)C)C	SUWYPNNPLSRNPS-UNTSEYQFSA-N	No	5.4	306.256	0
195103	NeuAc(alpha->6)GalNAc(alpha1->O)Ser			C22H37N3O16	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OCC(C(=O)O)N)NC(=O)C)O)O)O	RMINQIRDFIBNLE-NNRWGFCXSA-N	No	-8.7	599.217	0
51351800	sialosyl-Tn saccharide			C19H32N2O14	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)O)NC(=O)C)O)O)O	CZOGCRVBCLRHQJ-WHWAGLCYSA-N	No	-5.6	512.185	0
923	sodium ion	C01330	HMDB0000588	Na+	[Na+]	FKNQFGJONOIPTF-UHFFFAOYSA-N	No	NA	22.99	1
121596043	maxadilan protein, insect			C291H465N85O95S6	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CCCCN)CCC(=O)N)C)CC3=CN=CN3)CC4=CN=CN4)CO)CC(=O)N)C(C)C)CC(C)C)CCC(=O)N)C(C)O)CO)C(C)C)CCC(=O)N)C(C)O)C(C)O)C)C(C)O)CC5=CC=CC=C5)C(C)O)CO)CCSC)CC(=O)O)C(C)O)CO)CCC(=O)N)CC(C)C)CC(=O)N)CO)C(C)C)CC6=CC=CC=C6)CCCCN)CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC7=CC=CC=C7)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(CCC(=O)N)NC(=O)C9CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N9)C(C)O)C)CC(=O)O)N	HCXLBYNBTBNDQZ-KFHPIRAKSA-N	No	-39.8	6865.259	0
5486827	Naltriben	C20166		C26H25NO4	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8O6	ZHVWWEYETMPAMX-IFKAHUTRSA-N	No	3.6	415.178	0
16198321	Exendin 9-39			C149H234N40O47S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(CO)C(=O)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)N	WSEVKKHALHSUMB-MVNVRWBSSA-N	No	-16.7	3368.69	0
10226693	GLP-1 antagonist			C28H37N3O3	CC1=CC=CC=C1CN2C(=C(N=C2CN(CCC(C)C)C(=O)C3=C(C=C(C=C3)OC)OC)C)C	BFYLULHOYZNWPC-UHFFFAOYSA-N	No	5.4	463.283	0
4845	PIRBUTEROL	"C07807;D08387"	HMDB0015407	C12H20N2O3	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O	VQDBNKDJNJQRDG-UHFFFAOYSA-N	No	-0.1	240.147	0
24780	TUFTSIN			C21H40N8O6	CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N)O	IESDGNYHXIOKRW-UHFFFAOYSA-N	No	-7	500.307	0
23675321	CEPHALOTHIN SODIUM	"C08100;D00907"		C16H15N2NaO6S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)[O-].[Na+]	VUFGUVLLDPOSBC-XRZFDKQNSA-M	Yes	NA	418.027	0
16229	BAMIFYLLINE	D07491		C20H27N5O3	CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO	VVUYEFBRTFASAH-UHFFFAOYSA-N	No	1.2	385.211	0
23671690	potassium canrenoate			C22H29KO4	CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC4(CCC(=O)[O-])O)C.[K+]	JTZQCHFUGHIPDF-UHFFFAOYSA-M	Yes	NA	396.17	0
14530	3',4'-Dihydroxyacetophenone	C10675	HMDB0029661	C8H8O3	CC(=O)C1=CC(=C(C=C1)O)O	UCQUAMAQHHEXGD-UHFFFAOYSA-N	No	1.5	152.047	0
3086257	Photofrin Porfimer sodium			C34H38N4NaO5+	CCC1=C2C=C3C(=C(C(=CC4=NC(=CC5=NC(=CC(=C1C)N2)C(=C5CCC(=O)O)C)C(=C4C)CCC(=O)O)N3)C(C)O)C.[Na+]	GPVSXPYOJDJYKH-UHFFFAOYSA-N	Yes	NA	605.274	1
135413511	TIRAPAZAMINE	D06167		C7H6N4O2	C1=CC=C2C(=C1)[N+](=C(N=[N+]2[O-])N)[O-]	ORYDPOVDJJZGHQ-UHFFFAOYSA-N	No	-0.3	178.049	0
88336	1,2,4-Benzotriazin-3-amine			C7H6N4	C1=CC=C2C(=C1)N=C(N=N2)N	BHHRGAKNBXQGIO-UHFFFAOYSA-N	No	0.3	146.059	0
11296583	pirarubicin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-YXRRJAAWSA-N	No	2.7	627.232	0
6917695	pirarubicin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-NCXNULAVSA-N	No	2.7	627.232	0
100606	Hepsulfam			C7H18N2O6S2	C(CCCOS(=O)(=O)N)CCCOS(=O)(=O)N	GOJJWDOZNKBUSR-UHFFFAOYSA-N	No	-0.3	290.061	0
107903	S-9788			C28H33F2N7	C=CCNC1=NC(=NC(=N1)N2CCC(CC2)NCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C	GERNFWKTMKWULM-UHFFFAOYSA-N	No	6.1	505.277	0
11418570	Magnesium gluconate			C12H22MgO14	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Mg+2]	CTUVIUYTHWPELF-IYEMJOQQSA-L	Yes	NA	414.086	0
316	Cmp-nana		HMDB0062695	C20H31N4O16P	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O	TXCIAUNLDRJGJZ-UHFFFAOYSA-N	No	-6.7	614.147	0
53001	DAZOXIBEN			C12H12N2O3	C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2	XQGZSYKGWHUSDH-UHFFFAOYSA-N	No	1.4	232.085	0
54697648	Piroxicam-beta-cyclodextrin			C57H83N3O39S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3.C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O	LBPBSKKEZXLVBQ-ZQOBQRRWSA-N	Yes	NA	1465.432	0
54676301	5'-Hydroxypiroxicam		HMDB0014096	C15H13N3O5S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=C(C=C3)O	CCKOORANQAQKKV-UHFFFAOYSA-N	No	2.7	347.058	0
386025	117570-76-0			C16H12O4	CC1=C2C(=CC=C1)OC3=C(C2=O)C=CC=C3CC(=O)O	LOMULPZJAGQWGF-UHFFFAOYSA-N	No	2.8	268.074	0
91518	Diacetoxyscirpenol			C19H26O7	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	AUGQEEXBDZWUJY-ZLJUKNTDSA-N	No	0.2	366.168	0
6918321	SnET2			C37H42Cl2N4O2Sn	CCC1=C(C2=CC3=C(C(=C4N3[Sn](N5C(=CC1=N2)C(C6(C5=C(C=C6C(=O)OCC)C7=NC(=C4)C(=C7C)CC)CC)C)(Cl)Cl)C)CC)C	MCTOGTBIQBEIBZ-QHWUVJKOSA-K	No	NA	764.171	0
122222	DALDA			C30H45N9O5	C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)N	UEVAHGMTRWGMTB-JBXUNAHCSA-N	No	-0.8	611.354	0
44149909	ICI 174,864			C38H53N5O7	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC2=CC=C(C=C2)O)N(CC=C)CC=C	XUWLAGNFLUARAN-CHQNGUEUSA-N	No	2.8	691.394	0
9897563	Tyr-D-Pen-Gly-Phe-D-Pen-OH			C30H41N5O7S2	CC(C)(C(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(=O)O)C(C)(C)S)NC(=O)C(CC2=CC=C(C=C2)O)N)S	MSKPPUMCXBULRR-WMIMKTLMSA-N	No	-1.3	647.245	0
11804285	D-Phe-Cys-Tyr-D-Trp-Arg-Thr-Pen-Thr-NH2			C51H71N13O11S2	CC(C(C(=O)N)NC(=O)C(C(C)(C)S)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N)O	GLWPFSWTTGSQRY-FGHAYEPSSA-N	No	-0.6	1105.484	0
16533	BETAMETHASONE VALERATE	D01357		C27H37FO6	CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO	SNHRLVCMMWUAJD-SUYDQAKGSA-N	No	3.6	476.257	0
107911	Ochratoxin alpha			C11H9ClO5	CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl	OSFWJKYWJMZKSM-SCSAIBSYSA-N	No	3.4	256.014	0
108050	3-(Phenylamino)alanine			C9H12N2O2	C1=CC=C(C=C1)NCC(C(=O)O)N	HLZOBKHLQBRIJP-QMMMGPOBSA-N	No	-1.1	180.09	0
18475210	PHENOL:CHLOROFORM SATURATED SOLUTION, pH 4.7			C7H7Cl3O	C1=CC=C(C=C1)O.C(Cl)(Cl)Cl	YTRQFSDWAXHJCC-UHFFFAOYSA-N	Yes	NA	211.956	0
64708	75524-31-1			C19H17ClFN3O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(ON=C3C4=C(C=CC=C4Cl)F)CO)C(=O)O)C	ZUBWLMQDPXVIGD-JKIFEVAISA-N	No	1.4	469.051	0
21672114	APLYSIATOXIN			C32H47BrO10	CC1CC(C23CC(C(C(O2)C(C)CCC(C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C	RHJPBGWFGOAEID-BEDNPZBZSA-N	No	4.8	670.235	0
2967	Aplysiatoxin, 17-debromo-			C32H48O10	CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C	REAZZDPREXHWNV-UHFFFAOYSA-N	No	4.2	592.325	0
62925	Norminest			C40H50O4	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	NAPPWIFDUAHTRY-XYDRQXHOSA-N	Yes	NA	594.371	0
108059	Nestoron	D10986		C23H30O4	CC(=O)C1(C(=C)CC2C1(CCC3C2CCC4=CC(=O)CCC34)C)OC(=O)C	CKFBRGLGTWAVLG-GOMYTPFNSA-N	No	2.9	370.214	0
1084	Thiosulphate			O3S2-2	[O-]S(=O)(=S)[O-]	DHCDFWKWKRSZHF-UHFFFAOYSA-L	No	0.2	111.929	-2
26370	Calcium metasilicate			CaO3Si	[O-][Si](=O)[O-].[Ca+2]	OYACROKNLOSFPA-UHFFFAOYSA-N	Yes	NA	115.924	0
7954	Cyanuric chloride			C3Cl3N3	C1(=NC(=NC(=N1)Cl)Cl)Cl	MGNCLNQXLYJVJD-UHFFFAOYSA-N	No	2.9	182.916	0
65870	Pamicogrel	D01090		C25H24N2O4S	CCOC(=O)CN1C=CC=C1C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC	ISCHOARKJADAKJ-UHFFFAOYSA-N	No	5	448.146	0
5430	thiabendazole	"C07131;D00372"	HMDB0014868	C10H7N3S	C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3	WJCNZQLZVWNLKY-UHFFFAOYSA-N	No	2.5	201.036	0
76702	Proxyl nitroxide			C8H16NO	CC1(CCC(N1[O])(C)C)C	RPDUDBYMNGAHEM-UHFFFAOYSA-N	No	1	142.123	0
517096	Sodium cyanate			CNNaO	C(#N)[O-].[Na+]	ZVCDLGYNFYZZOK-UHFFFAOYSA-M	Yes	NA	64.988	0
11083822	2-methylenetetrahydrofuran			C5H8O	C=C1CCCO1	GCQZRSVHYPEACN-UHFFFAOYSA-N	No	1.2	84.058	0
3296439	tetrahydrofurfuryl disulfide			C10H18O2S2	C1CC(OC1)CSSCC2CCCO2	MMMUMTODVOCRFT-UHFFFAOYSA-N	No	1.7	234.075	0
5464344	Imidaprilat	C21519	HMDB0041908	C18H23N3O6	CC(C(=O)N1C(CN(C1=O)C)C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O	VFAVNRVDTAPBNR-UBHSHLNASA-N	No	-1.4	377.159	0
24777	Schizophyllan			C24H42O21	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	WDQLRUYAYXDIFW-RWKIJVEZSA-N	No	-7.9	666.222	0
11033	Sulfacarbamide			C7H9N3O3S	C1=CC(=CC=C1N)S(=O)(=O)NC(=O)N	WVAKABMNNSMCDK-UHFFFAOYSA-N	No	-1.5	215.036	0
128260	4-Hydroxytriazolam		HMDB0061052	C17H12Cl2N4O	CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4Cl	YUQRFPYHTPARRM-UHFFFAOYSA-N	No	1.9	358.039	0
126917	98358-90-8			C8H8FN3O3S	CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)F	YZWANFXENNWOOR-UHFFFAOYSA-N	No	0.4	245.027	0
122067	91366-65-3			C6H4FN3O3S	C1=C(C2=NON=C2C(=C1)S(=O)(=O)N)F	XROXHZMRDABMHS-UHFFFAOYSA-N	No	-0.2	216.996	0
3866	2-Amino-2-phenylacetic acid		HMDB0002210	C8H9NO2	C1=CC=C(C=C1)C(C(=O)O)N	ZGUNAGUHMKGQNY-UHFFFAOYSA-N	No	-1.7	151.063	0
20853	2-(1-naphthyl)ethanamine			C12H13N	C1=CC=C2C(=C1)C=CC=C2CCN	RUJHATQMIMUYKD-UHFFFAOYSA-N	No	2.9	171.105	0
306131	DL-tert-Leucine			C6H13NO2	CC(C)(C)C(C(=O)O)N	NPDBDJFLKKQMCM-UHFFFAOYSA-N	No	-1.8	131.095	0
67501	Benzofurazan			C6H4N2O	C1=CC2=NON=C2C=C1	AWBOSXFRPFZLOP-UHFFFAOYSA-N	No	1.7	120.032	0
93205	(R)-PIA			C19H23N5O4	CC(CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	RIRGCFBBHQEQQH-SSFGXONLSA-N	No	2	385.175	0
3667	Indanyloxyacetic acid 94			C17H18Cl2O4	CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3	RNOJGTHBMJBOSP-UHFFFAOYSA-N	No	5.1	356.058	0
6850756	Extract of coffee			C25H28N6O7	CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O	GCXWWLLWAMSGEL-UHFFFAOYSA-N	Yes	NA	524.202	0
39385	TRIADIMEFON	C11156		C14H16ClN3O2	CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl	WURBVZBTWMNKQT-UHFFFAOYSA-N	No	2.8	293.093	0
19042	Pentaerythritol triacrylate			C14H18O7	C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C	HVVWZTWDBSEWIH-UHFFFAOYSA-N	No	1.1	298.105	0
21584124	2-Propanone, compd. with dichloromethane (1:1)			C4H8Cl2O	CC(=O)C.C(Cl)Cl	FDSGHYHRLSWSLQ-UHFFFAOYSA-N	Yes	NA	141.995	0
8023	Ethyl vinyl ether			C4H8O	CCOC=C	FJKIXWOMBXYWOQ-UHFFFAOYSA-N	No	1	72.058	0
6375	NITROMETHANE	C19275		CH3NO2	C[N+](=O)[O-]	LYGJENNIWJXYER-UHFFFAOYSA-N	No	0.1	61.016	0
24877	FERRIC PYROPHOSPHATE			Fe4O21P6	[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]	CADNYOZXMIKYPR-UHFFFAOYSA-B	Yes	NA	745.476	0
10968	ETHYL THIOCYANATE			C3H5NS	CCSC#N	WFCLYEAZTHWNEH-UHFFFAOYSA-N	No	1.3	87.014	0
6918132	DORZOLAMIDE HYDROCHLORIDE	D00653		C10H17ClN2O4S3	CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C.Cl	OSRUSFPMRGDLAG-QMGYSKNISA-N	Yes	NA	360.004	0
17182	Dixyrazine	D07865		C24H33N3O2S	CC(CN1CCN(CC1)CCOCCO)CN2C3=CC=CC=C3SC4=CC=CC=C42	MSYUMPGNGDNTIQ-UHFFFAOYSA-N	No	3.7	427.229	0
60505	ZENIPLATIN			C11H22N2O6Pt	C1CC(C1)(C(=O)O)C(=O)O.C(C(CN)(CO)CO)N.[Pt]	OOMDVERDMZLRFX-UHFFFAOYSA-N	Yes	NA	473.113	0
9940301	Neuromedin N			C38H63N7O8	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C(CCCCN)N	RZMLVIHXZGQADB-YLUGYNJDSA-N	No	-0.7	745.474	0
3083543	Furametpyr	C18503		C17H20ClN3O2	CC1C2=C(C=CC=C2NC(=O)C3=C(N(N=C3C)C)Cl)C(O1)(C)C	NRTLIYOWLVMQBO-UHFFFAOYSA-N	No	2.6	333.124	0
5282290	1-Pops			C39H76NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	FHQVHHIBKUMWTI-ZCXUNETKSA-N	No	10.4	717.531	0
132976	Nitrofenac			C18H18Cl2N2O5	C1=CC=C(C(=C1)CC(=O)OCCCCO[N+](=O)[O-])NC2=C(C=CC=C2Cl)Cl	CQVHWLHWUZRTQC-UHFFFAOYSA-N	No	5.7	412.059	0
3033877	Monocaprylin			C11H22O4	CCCCCCCC(=O)OCC(CO)O	GHBFNMLVSPCDGN-UHFFFAOYSA-N	No	2	218.152	0
85607	Nicotinic anhydride			C12H8N2O3	C1=CC(=CN=C1)C(=O)OC(=O)C2=CN=CC=C2	VPODXHOUBDCEHN-UHFFFAOYSA-N	No	1.1	228.053	0
7107	9H-Xanthene	C01464		C13H10O	C1C2=CC=CC=C2OC3=CC=CC=C31	GJCOSYZMQJWQCA-UHFFFAOYSA-N	No	3.5	182.073	0
83874	72040-63-2			C20H30N4O6S	C1CC(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3	UVGHPGOONBRLCX-NJSLBKSFSA-N	No	0.1	454.189	0
162295	MF 13			C23H34Cl2N4O4	CCCC(C(=O)O)NC(=O)C(CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)C2CCCN2	CVOHDTBZTILHDL-UFYCRDLUSA-N	No	0.9	500.196	0
164031	Nky-722	D09789		C28H40Cl2N4O6	CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN2CCN(CC2)CC=C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC.Cl.Cl	PJGTYHKZUAHNHC-UHFFFAOYSA-N	Yes	NA	598.232	0
135405330	Benzil dioxime			C14H12N2O2	C1=CC=C(C=C1)C(=NO)C(=NO)C2=CC=CC=C2	JJZONEUCDUQVGR-WXUKJITCSA-N	No	3.4	240.09	0
667468	doxepin		HMDB0015273	C19H21NO	CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31	ODQWQRRAPPTVAG-BOPFTXTBSA-N	No	4.3	279.162	0
3704	Indeloxazine	"C10918;D08077"		C14H17NO2	C1COC(CN1)COC2=CC=CC3=C2CC=C3	MADRVGBADLFHMO-UHFFFAOYSA-N	No	1.9	231.126	0
4938	propentofylline	D01630		C15H22N4O3	CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C	RBQOQRRFDPXAGN-UHFFFAOYSA-N	No	0.7	306.169	0
135002	25378-27-2			C20H30O2	CCCCCCCCCC=CC=CC=CC=CC=CC(=O)O	SBHCLVQMTBWHCD-UHFFFAOYSA-N	No	7.4	302.225	0
3035421	docosapentenoic acid			C22H34O2	CCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O	YEKFYCQGYMVFKR-UHFFFAOYSA-N	No	8.5	330.256	0
175542	105156-22-7			C22H32O2	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O	DVSZKTAMJJTWFG-UHFFFAOYSA-N	No	8.1	328.24	0
135501934	N2-Methylguanosine		HMDB0005862	C11H15N5O5	CNC1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	SLEHROROQDYRAW-KQYNXXCUSA-N	No	-1.5	297.107	0
5283546	Coenzyme Q8	C17569		C49H74O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	ICFIZJQGJAJRSU-SGHXUWJISA-N	No	15.7	726.559	0
122190	Rti-121			C18H24INO2	CC(C)OC(=O)C1C2CCC(N2C)CC1C3=CC=C(C=C3)I	ZAQLTGAFVMGUMB-IFFAKLHKSA-N	No	4.1	413.085	0
7964	CHLOROBENZENE	C06990	HMDB0041855	C6H5Cl	C1=CC=C(C=C1)Cl	MVPPADPHJFYWMZ-UHFFFAOYSA-N	No	2.9	112.008	0
16496	4-Chlorocatechol	C02375	HMDB0041810	C6H5ClO2	C1=CC(=C(C=C1Cl)O)O	WWOBYPKUYODHDG-UHFFFAOYSA-N	No	2.3	143.998	0
134813	Ala-leu-ala-leu			C18H34N4O5	CC(C)CC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)N	KQRHTCDQWJLLME-XUXIUFHCSA-N	No	-2.3	386.253	0
4185	Michellamine A			C46H48N2O8	CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC(=C(C4=C(C=C(C=C34)C)OC)O)C5=C(C6=C(C=C(C=C6C(=C5)C7=C8CC(NC(C8=C(C=C7O)O)C)C)C)OC)O	GMLBVLXDRNJFGR-UHFFFAOYSA-N	No	8.3	756.341	0
17233	butyrylcholine		HMDB0013223	C9H20NO2+	CCCC(=O)OCC[N+](C)(C)C	YRIBGSCJIMXMPJ-UHFFFAOYSA-N	No	1	174.149	1
64988	Pmedap			C8H13N6O4P	C1=NC2=C(N1CCOCP(=O)(O)O)N=C(N=C2N)N	XHXFQGAZAVKMFF-UHFFFAOYSA-N	No	-2.6	288.074	0
441364	BUPRENORPHINE HYDROCHLORIDE			C29H42ClNO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl	UAIXRPCCYXNJMQ-XAEBQAEXSA-N	Yes	NA	503.28	0
42725	Dinaline			C13H13N3O	C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)N	QGMGHALXLXKCBD-UHFFFAOYSA-N	No	1.4	227.106	0
62356	Perfluoropropionic acid			C3HF5O2	C(=O)(C(C(F)(F)F)(F)F)O	LRMSQVBRUNSOJL-UHFFFAOYSA-N	No	1.6	163.99	0
169944	Epoxy resin			C21H25ClO5	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C=CC(=O)O.C1C(O1)CCl	RYSXGWPNVZQNNB-UHFFFAOYSA-N	Yes	NA	392.139	0
16684270	Tetraantimony hexaoxide			O6Sb4	O1[Sb]2O[Sb]3O[Sb]1O[Sb](O2)O3	YEAUATLBSVJFOY-UHFFFAOYSA-N	No	NA	583.586	0
9359	STIBINE			H3Sb	[SbH3]	OUULRIDHGPHMNQ-UHFFFAOYSA-N	No	NA	123.927	0
3293	ethoxyquin		HMDB0039531	C14H19NO	CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C	DECIPOUIJURFOJ-UHFFFAOYSA-N	No	3.1	217.147	0
5462265	coenzyme B	C04628		C11H22NO7PS	CC(C(C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O	JBJSVEVEEGOEBZ-SCZZXKLOSA-N	No	-0.3	343.085	0
86278150	UNII-5IHU10GGZU			CeLaNdO5P+4	[O-2].[O-]P(=O)([O-])[O-].[La+3].[Ce+3].[Nd+3]	IKNAJTLCCWPIQD-UHFFFAOYSA-K	Yes	NA	531.668	4
171787	H-LEU-AMC			C16H20N2O3	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC(C)C)N	GTAAIHRZANUVJS-ZDUSSCGKSA-N	No	2.2	288.147	0
10341948	Artelinic acid			C23H30O7	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C	UVNHKOOJXSALHN-ILQPJIFQSA-N	No	4.1	418.199	0
3033954	Thymocartin			C21H40N8O7	CC(C)C(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N	COIXXKVZEXZCLU-YXWQFLTLSA-N	No	-7.4	516.302	0
3032626	Richter			C13H18N2O	CC(C(=O)NC1CCC2=CC=CC=C2C1)N	DSSRNNGLLCLIPR-QHGLUPRGSA-N	No	1.4	218.142	0
54711451	6-Deoxy-6-bromoascorbic acid			C6H7BrO5	C(C(C1C(=C(C(=O)O1)O)O)O)Br	LKVQNCTVFJZFIV-JLAZNSOCSA-N	No	-0.2	237.948	0
152059	64236-23-3		HMDB0034839	C31H48O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CCC(C)CCCC(C)CCCC(C)CCCC(C)C	XOQNYHSBHIIJMQ-UHFFFAOYSA-N	No	10.7	452.365	0
16220071	Uric acid sodium salt			C5H4N4NaO3	C12=C(NC(=O)N1)NC(=O)NC2=O.[Na]	XDKLKFULWJYRCB-UHFFFAOYSA-N	Yes	NA	191.018	0
44119975	5(6)-carboxyfluorescein			C42H24O14	C1=CC2=C(C=C1C(=O)O)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O.C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	BPVHBBXCESDRKW-UHFFFAOYSA-N	Yes	NA	752.117	0
165880	N-Acetylgalactosaminitol			C8H17NO6	CC(=O)NC(CO)C(C(C(CO)O)O)O	DWAICOVNOFPYLS-OSMVPFSASA-N	No	-3.6	223.106	0
10548	Echothiophate	C06975	HMDB0015190	C9H23NO3PS+	CCOP(=O)(OCC)SCC[N+](C)(C)C	BJOLKYGKSZKIGU-UHFFFAOYSA-N	No	1	256.114	1
10547	ECOTHIOPATE IODIDE	D02193		C9H23INO3PS	CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]	OVXQHPWHMXOFRD-UHFFFAOYSA-M	Yes	NA	383.018	0
14626810	Ammonia-boranecarboxylic acid			CH4BNO2	[B]C(=O)O.N	DBZSAPVBJLSYHE-UHFFFAOYSA-N	Yes	NA	73.034	0
6348	CARBON DISULFIDE	C19033	HMDB0036574	CS2	C(=S)=S	QGJOPFRUJISHPQ-UHFFFAOYSA-N	No	2.1	75.944	0
21125908	Gluten Exorphin A5		HMDB0059793	C29H37N5O9	CC(C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CN)O	SBTRTGWXCQVLKM-UHFFFAOYSA-N	No	-2.3	599.259	0
192319	Gly-tyr-tyr-pro-thr			C29H37N5O9	CC(C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CN)O	SBTRTGWXCQVLKM-VHEHYOFYSA-N	No	-2.3	599.259	0
17842493	Cyclohexanediamine			C6H14N2	C1CCC(CC1)(N)N	YMHQVDAATAEZLO-UHFFFAOYSA-N	No	0.1	114.116	0
5328775	AG 556			C20H20N2O3	C1=CC=C(C=C1)CCCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	GWCNJMUSWLTSCW-SFQUDFHCSA-N	No	3.5	336.147	0
87924254	SCHEMBL6000555			C10H8N2O3S	C1=CC(=C(C=C1C=C(C(=O)N)SC#N)O)O	MXPXECPTQNXVOA-WTKPLQERSA-N	No	1.3	236.026	0
1416277	2-Cyanothioacetamide			C3H4N2S	C(C#N)C(=S)N	BHPYMZQTCPRLNR-UHFFFAOYSA-N	No	-0.4	100.01	0
137191345	N-(3-phenylpropyl)-3,4-dihydroxybenzylidene cyanoacetamide			C24H17N5O4	C1=CC=C(C=C1)CCCC2=C(C=CC(=C2O)O)C=NC(=O)C(C#N)(C#N)C(=O)C(C#N)C#N	NDVCJYBCXTVDRZ-UHFFFAOYSA-N	No	3	439.128	0
7898	2-Cyanoacetamide			C3H4N2O	C(C#N)C(=O)N	DGJMPUGMZIKDRO-UHFFFAOYSA-N	No	-1	84.032	0
3034748	Anatoxin A			C10H15NO	CC(=O)C1=CCCC2CCC1N2	SGNXVBOIDPPRJJ-PSASIEDQSA-N	No	0.8	165.115	0
9571002	MILAMELINE			C8H14N2O	CN1CCC=C(C1)C=NOC	YMMXHEYLRHNXAB-RMKNXTFCSA-N	No	0.7	154.111	0
2239	Arotinolol	D07465		C15H21N3O2S3	CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O	BHIAIPWSVYSKJS-UHFFFAOYSA-N	No	2.3	371.08	0
3965	Loxoprofen	D08149	HMDB0041920	C15H18O3	CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O	YMBXTVYHTMGZDW-UHFFFAOYSA-N	No	2.4	246.126	0
23663407	Loxoprofen sodium			C15H17NaO3	CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].[Na+]	WORCCYVLMMTGFR-UHFFFAOYSA-M	Yes	NA	268.108	0
122724	celastrol		HMDB0002385	C29H38O4	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O	KQJSQWZMSAGSHN-JJWQIEBTSA-N	No	5.9	450.277	0
6917871	cefteram pivoxil			C22H27N9O7S2	CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	UIYAXIPXULMHAI-BQYZVRGLSA-N	No	3.1	593.147	0
5362114	cefteram pivoxil	D01686		C22H27N9O7S2	CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	UIYAXIPXULMHAI-JLGRZTKVSA-N	No	3.1	593.147	0
20	3714-73-6	C04044	HMDB0134042	C9H10O4	C1=CC(=C(C(=C1)O)O)CCC(=O)O	QZDSXQJWBGMRLU-UHFFFAOYSA-N	No	1	182.058	0
84012	ME 34			C36H63NO12	CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)NC)O)C)C)C)O)(C)O	MJNFBHNVYNPCKI-UCUMWJIBSA-N	No	1.9	701.435	0
121891	Mitiglinide			C19H25NO3	C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)O	WPGGHFDDFPHPOB-BBWFWOEESA-N	No	3	315.183	0
87583	4-Methylumbelliferyl heptanoate			C17H20O4	CCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C	FFNBFZWIBOIPIV-UHFFFAOYSA-N	No	4.5	288.136	0
104744	AFLATOXICOL			C17H14O6	COC1=C2C3=C(C(CC3)O)C(=O)OC2=C4C5C=COC5OC4=C1	WYIWLDSPNDMZIT-IRWWLHRVSA-N	No	1.2	314.079	0
107927	5-Hydroxypropafenone		HMDB0060988	C21H27NO4	CCCNCC(COC1=C(C=C(C=C1)O)C(=O)CCC2=CC=CC=C2)O	LUTWDNUXHDYZRA-UHFFFAOYSA-N	No	3	357.194	0
441335	Mometasone	"C07816;D08227"	HMDB0014902	C22H28Cl2O4	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)O)C)O)Cl)C	QLIIKPVHVRXHRI-CXSFZGCWSA-N	No	2.7	426.136	0
441336	mometasone furoate	"C07817;D00690"		C27H30Cl2O6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C	WOFMFGQZHJDGCX-ZULDAHANSA-N	No	3.9	520.142	0
37720	pentosan polysulfate		HMDB0014824	C10H18O21S4	C1C(C(C(C(O1)OC2COC(C(C2OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O	FCCNSUIJIOOXEZ-SJYYZXOBSA-N	No	-5.6	601.922	0
54682464	Zilascorb			C13H12O6	C1C(OC(O1)C2=CC=CC=C2)C3C(=C(C(=O)O3)O)O	SWTGJCNCBUCXSS-ISUZDFFFSA-N	No	0.6	264.063	0
65807	Bicyclomycin	C11259		C12H18N2O7	CC(CO)(C(C12C(=O)NC(C(=C)CCO1)(C(=O)N2)O)O)O	WOUDXEYYJPOSNE-VKZDFBPFSA-N	No	-2.9	302.111	0
5216	simazine	C11172		C7H12ClN5	CCNC1=NC(=NC(=N1)Cl)NCC	ODCWYMIRDDJXKW-UHFFFAOYSA-N	No	2.2	201.078	0
4630	Oxotremorine	C07485		C12H18N2O	C1CCN(C1)CC#CCN2CCCC2=O	RSDOPYMFZBJHRL-UHFFFAOYSA-N	No	0.4	206.142	0
1593	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-UHFFFAOYSA-N	No	6.2	400.334	0
7222	BENZOTHIAZOLE		HMDB0032930	C7H5NS	C1=CC=C2C(=C1)N=CS2	IOJUPLGTWVMSFF-UHFFFAOYSA-N	No	2	135.014	0
135416058	AS96			C27H30N8O4	CN1C(=CC(=N1)OCC(=O)N2CCN(CC2)C3=CC=CC=C3)C4=NC5=C(N4)C(=O)N(C(=O)N5CC=C)CC=C	HCIZQLZOFGBZIE-UHFFFAOYSA-N	No	2.3	530.239	0
5282190	falecalcitriol	D01662		C27H38F6O3	CC(CCCC(C(F)(F)F)(C(F)(F)F)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	XPYGGHVSFMUHLH-UUSULHAXSA-N	No	6.6	524.273	0
37392	HALOFANTRINE HYDROCHLORIDE	D02485		C26H31Cl3F3NO	CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O.Cl	WANGFTDWOFGECH-UHFFFAOYSA-N	Yes	NA	535.142	0
5646	usnic acid			C18H16O7	CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O	CUCUKLJLRRAKFN-UHFFFAOYSA-N	No	1.4	344.09	0
139193	Cyclopentenyl radical			C5H7	C1C[CH]C=C1	MNLVCBKWEVXHGE-UHFFFAOYSA-N	No	1.9	67.055	0
72828	Cyclopentenylcytosine			C10H13N3O4	C1=CN(C(=O)N=C1N)C2C=C(C(C2O)O)CO	DUJGMZAICVPCBJ-VDAHYXPESA-N	No	-2.4	239.091	0
16132121	Peptite 2000			C98H174N34O30	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C	DULMZMHLQQZGPY-ACFXXXONSA-N	No	-10.9	2308.317	0
65047	Fluorescein diacetate			C24H16O7	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC=CC=C5C(=O)O3	CHADEQDQBURGHL-UHFFFAOYSA-N	No	3.6	416.09	0
23663989	TENIDAP SODIUM	D06073		C14H8ClN2NaO3S	C1=CSC(=C1)C(=C2C3=C(C=CC(=C3)Cl)N(C2=O)C(=O)N)[O-].[Na+]	VCSAHSDZAKGXAT-AFEZEDKISA-M	Yes	NA	341.984	0
129674952	methylcyclopentadienyl manganese			C6H8Mn	[CH3-].[CH-]1C=CC=C1.[Mn+2]	MPXFFGPKXYCBLB-UHFFFAOYSA-N	Yes	NA	135.001	0
14825	Manganomanganic oxide			H2Mn3O4	O[Mn]=O.O[Mn]=O.[Mn]	AMWRITDGCCNYAT-UHFFFAOYSA-L	Yes	NA	230.809	0
14025	1067-53-4			C11H24O6Si	COCCO[Si](C=C)(OCCOC)OCCOC	WOXXJEVNDJOOLV-UHFFFAOYSA-N	No	NA	280.134	0
5476534	True blue			C20H16N4O2	C1=CC2=C(C=C1C(=N)N)C=C(O2)C=CC3=CC4=C(O3)C=CC(=C4)C(=N)N	MBFLUZMECMTQLU-ONEGZZNKSA-N	No	3	344.127	0
12313776	oxazine			C4H5NO	C1=CNOC=C1	BCHZICNRHXRCHY-UHFFFAOYSA-N	No	1.2	83.037	0
68401	pyrimidin-2-ol			C4H4N2O	C1=CNC(=O)N=C1	VTGOHKSTWXHQJK-UHFFFAOYSA-N	No	-1.8	96.032	0
71456	Xanomeline tartrate	D06331		C18H29N3O7S	CCCCCCOC1=NSN=C1C2=CCCN(C2)C.C(C(C(=O)O)O)(C(=O)O)O	SJSVWTMVMBGIHQ-LREBCSMRSA-N	Yes	NA	431.173	0
3673	ibuprofen piconol	D01122		C19H23NO2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2	ACEWLPOYLGNNHV-UHFFFAOYSA-N	No	4.3	297.173	0
72466	Bleomycin sulfate			C55H85N17O25S4	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)[O-]	WUIABRMSWOKTOF-OCBSMOPSSA-N	Yes	NA	1511.479	0
73094	TLCK	C00896		C14H21ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCN)C(=O)CCl	RDFCSSHDJSZMTQ-ZDUSSCGKSA-N	No	1.8	332.096	0
3637398	Flufenamate			C14H9F3NO2-	C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F	LPEPZBJOKDYZAD-UHFFFAOYSA-M	No	5.9	280.059	-1
123455	acetyldioxidanyl			C2H3O3	CC(=O)O[O]	ZBQKPDHUDKSCRS-UHFFFAOYSA-N	No	-0.4	75.008	0
5053	resmethrin	"C10991;D08475"		C22H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C	VEMKTZHHVJILDY-UHFFFAOYSA-N	No	6.1	338.188	0
5987	SULFAMIC ACID		HMDB0034830	H3NO3S	NS(=O)(=O)O	IIACRCGMVDHOTQ-UHFFFAOYSA-N	No	-1.6	96.983	0
9964599	3,4,5-trihydroxystilbene			C14H12O3	C1=CC=C(C=C1)C=CC2=CC(=C(C(=C2)O)O)O	IYWFOPPYQUEKHN-VOTSOKGWSA-N	No	3.1	228.079	0
6711233	Theprubicin-HCl			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-MFVFBZRISA-N	No	2.7	627.232	0
3034829	Miproxifene phosphate	D01853		C29H36NO5P	CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC=C(C=C2)OP(=O)(O)O)C3=CC=C(C=C3)C(C)C	QZUHFMXJZOUZFI-ZQHSETAFSA-N	No	4.3	509.233	0
3037015	Miproxifene	C21549		C29H35NO2	CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=C(C=C3)C(C)C	FVVPWVFWOOMXEZ-ZIADKAODSA-N	No	7.9	429.267	0
9427	5-Fluorouridine	C16633	HMDB0060396	C9H11FN2O6	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F	FHIDNBAQOFJWCA-UAKXSSHOSA-N	No	-1.7	262.06	0
6453707	IP 24			C23H23NO9	C1C(=CC(=O)O1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O	LIOKFWILDPMTCZ-OXUVVOBNSA-N	No	0.4	457.137	0
11305	Naphthalene-1,4-diol	C14785		C10H8O2	C1=CC=C2C(=C1)C(=CC=C2O)O	PCILLCXFKWDRMK-UHFFFAOYSA-N	No	1.8	160.052	0
129644748	naphthalene sulfate			C10H6O4S	C1=CC=C2C(=C1)C=CC3=C2OS(=O)(=O)O3	WYMIFTMIBGGFRG-UHFFFAOYSA-N	No	2.7	221.999	0
68595	Maduramicin	D04830		C47H83NO17	CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)OC7CC(C(C(O7)C)OC)OC)(C)O)C.N	WQGJEAMPBSZCIF-HKSLRPGUSA-N	Yes	NA	933.566	0
129182	Duokvin			C27H34N2	CC1=CC(NC2=C1C=C(C=C2)C(C)(C)C3=CC4=C(C=C3)NC(C=C4C)(C)C)(C)C	MKXXTKROCNDWMY-UHFFFAOYSA-N	No	6.4	386.272	0
129778302	calcium gluconate sodium			C18H33CaNaO21	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+].[Ca+2]	ZZWBJKMUYLPRLC-OKGJEOPESA-K	Yes	NA	648.104	0
23672301	SODIUM GLUCONATE	D05862		C6H11NaO7	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+]	UPMFZISCCZSDND-JJKGCWMISA-M	Yes	NA	218.04	0
114144	IN 226			C17H23Br2N3	C[N+](C)(C)CCC[N+]1=CC2=C(C=C1)NC3=CC=CC=C32.[Br-].[Br-]	YXWKGHSFQVHHSO-UHFFFAOYSA-M	Yes	NA	429.024	0
1122655	Neurokinin-1 Receptor Antagonist			C21H16ClN5OS	C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)Cl)C4=CC=NC=C4	PFPSZGPAQFBVHZ-UHFFFAOYSA-N	No	4.1	421.076	0
7016375	D-Arginine methyl ester			C7H16N4O2	COC(=O)C(CCCN=C(N)N)N	ZDLDXNCMJBOYJV-RXMQYKEDSA-N	No	-1.6	188.127	0
14743	Testosterone phenylpropionate	"C14667;D08574"		C28H36O3	CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35C	HHSXYDOROIURIP-FEZCWRLCSA-N	No	5.8	420.266	0
5485199	Dermorphin	C20030		C40H50N8O10	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CO)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)N	FHZPGIUBXYVUOY-VWGYHWLBSA-N	No	0	802.365	0
99	3-methylcrotonyl-CoA			C26H42N7O17P3S	CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C	BXIPALATIYNHJN-UHFFFAOYSA-N	No	-4.2	849.157	0
5362115	delapril hydrochloride	D01667		C26H33ClN2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2.Cl	FDJCVHVKXFIEPJ-JCNFZFLDSA-N	Yes	NA	488.208	0
5353454	BW B70C			C17H17FN2O3	CC(C=CC1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O	UAIYNMRLUHHRMF-AATRIKPKSA-N	No	2.8	316.122	0
4727	DL-Penicillamine		HMDB0014997	C5H11NO2S	CC(C)(C(C(=O)O)N)S	VVNCNSJFMMFHPL-UHFFFAOYSA-N	No	-1.8	149.051	0
16961	DEXAMETHASONE SODIUM PHOSPHATE	"C08175;D00975"		C22H28FNa2O8P	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]	PLCQGRYPOISRTQ-FCJDYXGNSA-L	Yes	NA	516.13	0
137907	Pentafluoro ethyl radical			C2F5	[C](C(F)(F)F)(F)F	IBPHXKCFBXEFQP-UHFFFAOYSA-N	No	2.2	118.992	0
5289347	UNII-2D08A509S3			C29H37F5N4O6	CC(C)C(C(=O)C(C(F)(F)F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C2=CC=C(C=C2)C(=O)N3CCOCC3	XQAMVCHQGHAELT-FKBYEOEOSA-N	No	4	632.263	0
54219051	alpha-acetylarginine			C8H16N4O3	CC(=O)C(CCCN=C(N)N)(C(=O)O)N	QBFOANBUDAFBIV-MRVPVSSYSA-N	No	-4.5	216.122	0
21304534	alpha-acetylcysteine			C5H9NO3S	CC(=O)C(CS)(C(=O)O)N	YKLPAWHQHJTBDV-RXMQYKEDSA-N	No	-3.3	163.03	0
108094	2-Methoxyidazoxan			C12H14N2O3	COC1(COC2=CC=CC=C2O1)C3=NCCN3	HQGWKNGAKBPTBX-UHFFFAOYSA-N	No	0.5	234.1	0
68157	Oxazoline			C3H5NO	C1COC=N1	IMSODMZESSGVBE-UHFFFAOYSA-N	No	-0.2	71.037	0
12047	DL-Lysine monohydrochloride	D06469		C6H15ClN2O2	C(CCN)CC(C(=O)O)N.Cl	BVHLGVCQOALMSV-UHFFFAOYSA-N	Yes	NA	182.082	0
6454950	Potassium (S)-2-aminosuccinate			C4H5K2NO4	C(C(C(=O)[O-])N)C(=O)[O-].[K+].[K+]	IKALZAKZWHFNIC-JIZZDEOASA-L	Yes	NA	208.949	0
14304541	Lys-Glu		HMDB0028950	C11H21N3O5	C(CCN)CC(C(=O)NC(CCC(=O)O)C(=O)O)N	UGTZHPSKYRIGRJ-UHFFFAOYSA-N	No	-6.3	275.148	0
7870	Hexylene glycol	D04439		C6H14O2	CC(CC(C)(C)O)O	SVTBMSDMJJWYQN-UHFFFAOYSA-N	No	0.3	118.099	0
11597	1-HEXENE			C6H12	CCCCC=C	LIKMAJRDDDTEIG-UHFFFAOYSA-N	No	3.4	84.094	0
5142	s-methylisothiourea			C2H6N2S	CSC(=N)N	SDDKIZNHOCEXTF-UHFFFAOYSA-N	No	0.2	90.025	0
161032	Diallyl sulfoxide			C6H10OS	C=CCS(=O)CC=C	XYGIHYNABFJESU-UHFFFAOYSA-N	No	0.9	130.045	0
98612	Alcophosphamide	C16551	HMDB0060432	C7H17Cl2N2O3P	C(CO)COP(=O)(N)N(CCCl)CCCl	BZGFIGVSVQRQBJ-UHFFFAOYSA-N	No	-0.2	278.035	0
14129	4-(4-Nitrobenzyl)pyridine			C12H10N2O2	C1=CC(=CC=C1CC2=CC=NC=C2)[N+](=O)[O-]	MNHKUCBXXMFQDM-UHFFFAOYSA-N	No	2.7	214.074	0
2317	Benextramine			C32H54N4O2S2	COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCNCC2=CC=CC=C2OC	IIWOUNLDWKZMQI-UHFFFAOYSA-N	No	5	590.369	0
3246323	phosphothreonine	C12147	HMDB0011185	C4H10NO6P	CC(C(C(=O)O)N)OP(=O)(O)O	USRGIUJOYOXOQJ-GBXIJSLDSA-N	No	-4.7	199.025	0
175910	U-50,488H			C20H30Cl2N2O4S	CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.CS(=O)(=O)O	OJPHNZCUXUUVKU-MVFUPKDGSA-N	Yes	NA	464.13	0
31357	TRIBUTYL PHOSPHATE	C14439		C12H27O4P	CCCCOP(=O)(OCCCC)OCCCC	STCOOQWBFONSKY-UHFFFAOYSA-N	No	2.9	266.165	0
16138847	Hirudin55-65			C64H90N12O27S	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)N	DRTFLFZDIZEZKV-JXKVUTFHSA-N	No	-4.4	1490.576	0
736316	1723-00-8		HMDB0005960	C6H11NO2	C1CCNC(C1)C(=O)O	HXEACLLIILLPRG-RXMQYKEDSA-N	No	-2.3	129.079	0
10171544	68560-67-8			C13H11N5O2	CCCOC1=CC=CC=C1C2=NC(=O)C3=NN=NC3=N2	KFMVHONQQFRNNH-UHFFFAOYSA-N	No	2.7	269.091	0
136348226	SCHEMBL3673067			C16H16ClN5O5S	C1=CC(=CC=C1SC2=NC3=C(N2C4C(C(C(O4)CO)O)O)N=C(NC3=O)N)Cl	WXXZYGGNHUPPNF-IDTAVKCVSA-N	No	1.1	425.056	0
54440008	SCHEMBL8213821			C43H64N6O9	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCC)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)O)NC=O	WNKXRHKETSXFJS-DUGSHLAESA-N	No	6.6	808.473	0
123875	71901-21-8			C43H65N7O9	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCC)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCN)C(=O)O)NC=O	XZMLMTGOWVWIRV-DUGSHLAESA-N	No	2.8	823.484	0
74236	Tetrabutylammonium bromide			C16H36BrN	CCCC[N+](CCCC)(CCCC)CCCC.[Br-]	JRMUNVKIHCOMHV-UHFFFAOYSA-M	Yes	NA	321.203	0
522708	1-Penten-4-yne			C5H6	C=CCC#C	LKOBTUTURSPCEE-UHFFFAOYSA-N	No	1.6	66.047	0
177717	Disulfate ion			O7S2-2	[O-]S(=O)(=O)OS(=O)(=O)[O-]	VFNGKCDDZUSWLR-UHFFFAOYSA-L	No	-1.9	175.909	-2
9821970	Bencynonate			C22H31NO3	CN1CC2CCCC(C1)C2OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O	ROZOEEGFKDFEFP-UHFFFAOYSA-N	No	4.2	357.23	0
26532	Methyl 2-amino-3-(4-chlorophenyl)propanoate			C10H12ClNO2	COC(=O)C(CC1=CC=C(C=C1)Cl)N	FBHPVOLRIXZZMD-UHFFFAOYSA-N	No	2.1	213.056	0
5362460	Nicomorphine	D07285		C29H25N3O5	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)OC3C(C=C4)OC(=O)C7=CN=CC=C7	HNDXBGYRMHRUFN-CIVUWBIHSA-N	No	2.7	495.179	0
47364	ARSENOBETAINE	C19331	HMDB0033206	C5H11AsO2	C[As+](C)(C)CC(=O)[O-]	SPTHHTGLGVZZRH-UHFFFAOYSA-N	No	NA	177.997	0
104820	Arsenocholine		HMDB0032683	C5H14AsO+	C[As+](C)(C)CCO	ORLOBEXOFQEWFQ-UHFFFAOYSA-N	No	NA	165.026	1
14819	Lead(II) sulfide			PbS	S=[Pb]	XCAUINMIESBTBL-UHFFFAOYSA-N	No	NA	239.949	0
129628182	Jarosite			Fe3H12KO14S2-3	O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[K+].[Fe].[Fe].[Fe]	GTVBRMLNZRWUBZ-UHFFFAOYSA-J	Yes	NA	506.735	-3
119211	2395-99-5			C6H4NO2	C1=CC(=CC=[C]1)[N+](=O)[O-]	ZHCAAFJSYLFLPX-UHFFFAOYSA-N	No	1.9	122.024	0
8478	benzethonium chloride	"C12539;D01140"		C27H42ClNO2	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]	UREZNYTWGJKWBI-UHFFFAOYSA-M	Yes	NA	447.29	0
2335	benzethonium			C27H42NO2+	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2	SIYLLGKDQZGJHK-UHFFFAOYSA-N	No	6.7	412.322	1
410087	Povidone iodine			C6H9I2NO	C=CN1CCCC1=O.II	CPKVUHPKYQGHMW-UHFFFAOYSA-N	Yes	NA	364.877	0
6363	ISOPROPYLAMINE	C06748		C3H9N	CC(C)N	JJWLVOIRVHMVIS-UHFFFAOYSA-N	No	0.1	59.073	0
6432137	Isopropylamine hydrochloride			C3H10ClN	CC(C)N.Cl	ISYORFGKSZLPNW-UHFFFAOYSA-N	Yes	NA	95.05	0
7308	96-69-5			C22H30O2S	CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O	HXIQYSLFEXIOAV-UHFFFAOYSA-N	No	7.4	358.197	0
6108	4-NITROBENZOIC ACID	C18625		C7H5NO4	C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]	OTLNPYWUJOZPPA-UHFFFAOYSA-N	No	1.9	167.022	0
10005	Dicyandiamide			C2H4N4	C(#N)N=C(N)N	QGBSISYHAICWAH-UHFFFAOYSA-N	No	-1.2	84.044	0
3017105	Cyanoguanidine monohydrochloride			C2H5ClN4	C(#N)N=C(N)N.Cl	XFUXGQBTPGTUMC-UHFFFAOYSA-N	Yes	NA	120.02	0
27833	16357-59-8			C14H17NO3	CCOC1C=CC2=CC=CC=C2N1C(=O)OCC	GKQLYSROISKDLL-UHFFFAOYSA-N	No	2.8	247.121	0
33039	Alovudine	D02830		C10H13FN2O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)F	UXCAQJAQSWSNPQ-XLPZGREQSA-N	No	-0.3	244.086	0
656641	Polidocanol	C13493		C30H62O10	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	ONJQDTZCDSESIW-UHFFFAOYSA-N	No	3.9	582.434	0
71587499	UNII-7EL4K2K27P			C192H231N57Na19O107P19S19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=S)([O-])OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=S)([O-])OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=S)([O-])OCC8C(CC(O8)N9C=CC(=NC9=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	ZWXNIBJNMPZZKZ-JILWZBBZSA-A	Yes	NA	6681.222	0
24744	Phenmedipham	C18420		C16H16N2O4	CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC	IDOWTHOLJBTAFI-UHFFFAOYSA-N	No	3.6	300.111	0
60612	levomedetomidine			C13H16N2	CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C	CUHVIMMYOGQXCV-LLVKDONJSA-N	No	3.1	200.131	0
169449	Monoacetyldapsone hydroxylamine			C14H14N2O4S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NO	YUWDJHZQRAHBBW-UHFFFAOYSA-N	No	0.7	306.067	0
31170	INDIUM PHOSPHIDE			InP	P#[In]	GPXJNWSHGFTCBW-UHFFFAOYSA-N	No	NA	145.878	0
17097	2,2',4,4'-TETRACHLOROBIPHENYL	C14247		C12H6Cl4	C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl	QORAVNMWUNPXAO-UHFFFAOYSA-N	No	6.3	291.919	0
16172926	Katacalcin			C97H154N34O36S2	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NC(CC3=CNC=N3)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)N4CCCC4C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N	UYPZXUIXSSDJPM-UHFFFAOYSA-N	No	-16.5	2436.074	0
854150	5,5-Diphenyl-2-thiohydantoin			C15H12N2OS	C1=CC=C(C=C1)C2(C(=O)NC(=S)N2)C3=CC=CC=C3	AMDPNECWKZZEBQ-UHFFFAOYSA-N	No	3.1	268.067	0
5288091	DECYLMALTOSIDE			C22H42O11	CCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O	WOQQAWHSKSSAGF-URIDYOERSA-N	No	0.3	482.273	0
129669476	dodecylsucrose			C24H46O11	CCCCCCCCCCCCC1(C(C(C(C(O1)CO)O)O)O)OC2(C(C(C(O2)CO)O)O)CO	RTRFMGCFZCTKRT-SVMWNQNUSA-N	No	2.1	510.304	0
129674748	decylsucrose			C22H42O11	CCCCCCCCCCC1(C(C(C(C(O1)CO)O)O)O)OC2(C(C(C(O2)CO)O)O)CO	JYVBFAKNHXPRTH-GYNGEFKASA-N	No	1	482.273	0
129704650	hydroxyphenyl chlorin			C6H5Cl2O-	C1=CC(=CC=C1O)[Cl-]Cl	YBPPBGFHVZNHLN-UHFFFAOYSA-N	No	3	162.972	-1
44263343	18-hydroxycortisol		HMDB0000418	C21H30O6	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)CO)O	HESFZGWRDUVOMS-FJNAKSJRSA-N	No	0.4	378.204	0
101705551	Peptide XIP			C122H193N39O26	CC(C)CC(C(=NC(CC(C)C)C(=NC(CC1=CC=CC=C1)C(=NC(CC2=CC=C(C=C2)O)C(=NC(CCCCN)C(=NC(CC3=CC=C(C=C3)O)C(=NC(C(C)C)C(=NC(CC4=CC=C(C=C4)O)C(=NC(CCCCN)C(=NC(CCCNC(=N)N)C(=NC(CC5=CC=C(C=C5)O)C(=NC(CCCNC(=N)N)C(=NC(C)C(=NCC(=NC(CCCCN)C(=NC(CCC(=N)O)C(=NC(CCCNC(=N)N)C(=NCC(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(CCCNC(=N)N)N=C(C(CCCNC(=N)N)N)O)O	KBXLLAUPNJALCJ-QDKIXALKSA-N	No	6.3	2621.501	0
53477669	Mannotetraose			C24H42O21	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O	LUEWUZLMQUOBSB-MHJOMNRISA-N	No	-9	666.222	0
129596	S-Nitrosocaptopril			C9H14N2O4S	CC(CSN=O)C(=O)N1CCCC1C(=O)O	HNIULCDUASSKOM-RQJHMYQMSA-N	No	0	246.067	0
101620731	2',7'-Bis(carboxyethyl)-5,6-carboxyfluorescein			C28H20O13	C1=C2C(=CC(=C1C(=O)O)C(=O)O)C3(C4=CC(=C(C=C4OC5=CC(=C(C=C53)CCC(=O)O)O)O)CCC(=O)O)OC2=O	NYDCCPTZRSHRMZ-UHFFFAOYSA-N	No	2	564.09	0
172600	Dsip-P			C35H49N10O18P	CC(C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(COP(=O)(O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N	WBZPQGMWTMJESC-GFVHOAGBSA-N	No	-8.2	928.296	0
178040	Marksman			C18H27Cl3N6O3	CCNC1=NC(=NC(=N1)Cl)NC(C)C.CNC.COC1=C(C=CC(=C1C(=O)O)Cl)Cl	XURXIYZEGPCGPQ-UHFFFAOYSA-N	Yes	NA	480.121	0
86121	O-Isovaleryl propranolol			C21H29NO3	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)OC(=O)C(C)(C)C	SLLKYDIVPRYTBW-UHFFFAOYSA-N	No	5	343.215	0
23611	2-Ethyl-2-phenylmalonamide	C07499		C11H14N2O2	CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N	JFZHPFOXAAIUMB-UHFFFAOYSA-N	No	0.1	206.106	0
51087	ITAZIGREL	D04643		C18H14F3NO2S	COC1=CC=C(C=C1)C2=C(SC(=N2)C(F)(F)F)C3=CC=C(C=C3)OC	CIPBQTCSXVEDSG-UHFFFAOYSA-N	No	5.1	365.07	0
16219892	1,2-didecanoyl-sn-glycero-3-phosphocholine			C28H56NO8P	CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	MLKLDGSYMHFAOC-AREMUKBSSA-N	No	7	565.374	0
21881341	Eicosahexaenoic acid			C20H28O2	CCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O	SNRFXNLDFVSRRA-UDZKZNHOSA-N	No	7	300.209	0
3032600	REPROTEROL HYDROCHLORIDE	D05718		C18H24ClN5O5	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O.Cl	XSFWDHONRBZVEJ-UHFFFAOYSA-N	Yes	NA	425.147	0
60779	Vinorelbine tartrate	D01935		C53H66N4O20	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	CILBMBUYJCWATM-NPJYPKOYSA-N	Yes	NA	1078.427	0
5966	Demecarium		HMDB0015079	C32H52N4O4+2	CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C	RWZVPVOZTJJMNU-UHFFFAOYSA-N	No	6.6	556.399	2
5965	DEMECARIUM BROMIDE	D00667		C32H52Br2N4O4	CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-]	YHKBUDZECQDYBR-UHFFFAOYSA-L	Yes	NA	716.233	0
129735019	theophylline one			C7H6N4O3	CN1C2=C(C(=O)N(C1=O)C=O)NC=N2	NARFUTCXQDFDHJ-UHFFFAOYSA-N	No	-0.2	194.044	0
12831286	isoxazolyl penicillin			C13H15N3O5S	CC1=C(C=NO1)C(=O)NC2C3N(C2=O)C(C(S3)(C)C)C(=O)O	NHKXZQVFDPYSRT-VHSKPIJISA-N	No	0.7	325.073	0
3783	isoxsuprine	D08092		C18H23NO3	CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O	BMUKKTUHUDJSNZ-UHFFFAOYSA-N	No	2.8	301.168	0
129691595	nortestosterone laurate			C30H48O4	CCCCCCCCCCCC(=O)OC1CC(=O)C=C2C1C3CCC4(C(C3CC2)CCC4O)C	PDYXIAPILQYPPM-CUMQUEJMSA-N	No	7.4	472.355	0
33703	Divema			C8H8O4	C=COC=C.C1=CC(=O)OC1=O	DQJJMWZRDSGUJP-UHFFFAOYSA-N	Yes	NA	168.042	0
131770026	17-alpha-ethinyl estradiol		HMDB0061097	C20H24O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	BFPYWIDHMRZLRN-YPKSLRHJSA-N	No	3.7	296.178	0
5353325	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-XHQRYOPUSA-N	No	6.2	400.334	0
5709754	Carbocyanine			C25H25IN2	CCN1C(=CC=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[I-]	QWYZFXLSWMXLDM-UHFFFAOYSA-M	Yes	NA	480.106	0
65944	Pidotimod	D07261		C9H12N2O4S	C1CC(=O)NC1C(=O)N2CSCC2C(=O)O	UUTKICFRNVKFRG-WDSKDSINSA-N	No	-0.7	244.052	0
18186100	triazole sulfide			C2H3N3S	C1=CN(N=N1)S	MACMNSLOLFMQKL-UHFFFAOYSA-N	No	0.3	101.005	0
160655	NP-10			C7H9N3O4	C1=C(N(C(=C1)[N+](=O)[O-])CCO)C(=O)N	RFQOPUYDLCMQCE-UHFFFAOYSA-N	No	-0.7	199.059	0
6433714	4-Hydroxy-2,3-trans-nonenal			C9H16O2	CCCCCC(C=CC=O)O	JVJFIQYAHPMBBX-ALCCZGGFSA-N	No	1.7	156.115	0
2391	bisacodyl	D00245		C22H19NO4	CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3	KHOITXIGCFIULA-UHFFFAOYSA-N	No	3.8	361.131	0
5199	Sennaglucosides			C42H38O20	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O	IPQVTOJGNYVQEO-UHFFFAOYSA-N	No	1.2	862.196	0
9804204	LEXIPAFANT	D04724		C23H30N4O4S	CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)C1=CC=C(C=C1)CN2C(=NC3=C2C=CN=C3)C	AQRXDPFOYJSPMP-QFIPXVFZSA-N	No	3.5	458.199	0
82280	Acetic acid with propanoic acid			C5H10O4	CCC(=O)O.CC(=O)O	AVMNFQHJOOYCAP-UHFFFAOYSA-N	Yes	NA	134.058	0
5534	Tremorine			C12H20N2	C1CCN(C1)CC#CCN2CCCC2	JSUAJTLKVREZHV-UHFFFAOYSA-N	No	1.3	192.163	0
122153	N-Hydroxysuccinimidyl-4-azidobenzoate			C11H8N4O4	C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)N=[N+]=[N-]	LWAVGNJLLQSNNN-UHFFFAOYSA-N	No	1.8	260.055	0
1712093	etox			C12H11NO3	CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2	SJHPCNCNNSSLPL-CSKARUKUSA-N	No	2.1	217.074	0
227037	1250-95-9	C15992		C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C	PRYIJAGAEJZDBO-ZEQHCUNVSA-N	No	8	402.35	0
180289	YM17E			C40H56N6O2	CN(C)C1=CC=C(C=C1)NC(=O)N(CC2=CC(=CC=C2)CN(C3CCCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCCC5	LZQSLXDZJBXHRS-UHFFFAOYSA-N	No	8.2	652.446	0
136436	p-Urazine			C2H4N4O2	C1(=O)NNC(=O)NN1	XMKLTEGSALONPH-UHFFFAOYSA-N	No	-1.3	116.033	0
2905	cyclopentolate	"C06932;D07759"	HMDB0015114	C17H25NO3	CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O	SKYSRIRYMSLOIN-UHFFFAOYSA-N	No	2.7	291.183	0
22162	CYCLOPENTOLATE HYDROCHLORIDE	D01002		C17H26ClNO3	CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O.Cl	RHKZVMUBMXGOLL-UHFFFAOYSA-N	Yes	NA	327.16	0
124224348	Antistasin-Related Peptide			C34H59N15O8S2	CC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CS)C(=O)N2CCCC2C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)C(CCCN=C(N)N)N	ZOVYSSUQFKNGMT-UOJKWVRNSA-N	No	-6	869.411	0
71320	LIBENZAPRIL	D03758		C18H25N3O5	C1CC2=CC=CC=C2N(C(=O)C1NC(CCCCN)C(=O)O)CC(=O)O	AXTCRUUITQKBAV-KBPBESRZSA-N	No	-3.9	363.179	0
20653	2-METHYLHEXANOIC ACID		HMDB0031594	C7H14O2	CCCCC(C)C(=O)O	CVKMFSAVYPAZTQ-UHFFFAOYSA-N	No	2.3	130.099	0
134735	Phenoxymethyl			C7H7O	[CH2]OC1=CC=CC=C1	HRDXJKGNWSUIBT-UHFFFAOYSA-N	No	2.1	107.05	0
54693473	L-Ascorbic acid 2-glucoside	C18339		C12H18O11	C(C1C(C(C(C(O1)OC2=C(C(OC2=O)C(CO)O)O)O)O)O)O	MLSJBGYKDYSOAE-DCWMUDTNSA-N	No	-3.1	338.085	0
60511	REMACEMIDE			C17H20N2O	CC(CC1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)CN	YSGASDXSLKIKOD-UHFFFAOYSA-N	No	2.3	268.158	0
60510	REMACEMIDE HYDROCHLORIDE	D05714		C17H21ClN2O	CC(CC1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)CN.Cl	HYQMIUSWZXGTCC-UHFFFAOYSA-N	Yes	NA	304.134	0
119170	efonidipine hydrochloride			C34H39ClN3O7P	CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl	OXVTXPCIJDYQIS-UHFFFAOYSA-N	Yes	NA	667.221	0
18769707	SCHEMBL146883			C13H11BrN4	C1=CC=C(C=C1)C2=NN[N+](=N2)C3=CC=CC=C3.[Br-]	ZCWPHDXKEDBCER-UHFFFAOYSA-N	Yes	NA	302.017	0
90290	23877-12-5			C8H15BrO2	CC(C)(C)OC(=O)C(C)(C)Br	IGVNJALYNQVQIT-UHFFFAOYSA-N	No	2.5	222.026	0
5280863	kaempferol	C05903	HMDB0005801	C15H10O6	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	IYRMWMYZSQPJKC-UHFFFAOYSA-N	No	1.9	286.048	0
6437356	Cppene			C8H15N2O5P	C1CN(CC(N1)C(=O)O)CC=CP(=O)(O)O	VZXMZMJSGLFKQI-ORCRQEGFSA-N	No	-7	250.072	0
4314	N-(6-aminohexyl)naphthalene-1-sulfonamide			C16H22N2O2S	C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NCCCCCCN	FVJRBJIENDRNBE-UHFFFAOYSA-N	No	2.6	306.14	0
132375	Disodium monofluorophosphate-calcium carbonate			CCaFNa2O6P	C(=O)([O-])[O-].[O-]P(=O)([O-])F.[Na+].[Na+].[Ca+2]	AJAQVYIHGIOBTK-UHFFFAOYSA-J	Yes	NA	243.884	0
5479182	Decapeptide 2			C53H86N18O19	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N	OSFKACNWYBVEBJ-IWZJHKITSA-N	No	-11.4	1278.632	0
73267	5-Ethyluracil			C6H8N2O2	CCC1=CNC(=O)NC1=O	RHIULBJJKFDJPR-UHFFFAOYSA-N	No	-0.2	140.059	0
30830	Melarsen oxide			C9H9AsN6O	C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As]=O	YDKGKLBKFOIXPU-UHFFFAOYSA-N	No	NA	292.005	0
123720	melaminylthioarsenate			C13H23AsCl2N8S2	C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As](SCCN)SCCN.Cl.Cl	WMZUMAJTJUZEKQ-UHFFFAOYSA-N	Yes	NA	500.008	0
122993	Quinapyramine			C17H21N6+	CC1=CC(=NC2=CC3=C(C=C2)[N+](=C(C=C3N)C)C)N=C(N1C)N	KMJWBVJQFGRCEB-UHFFFAOYSA-O	No	1.2	309.183	1
6437873	15-Hydroxyeicosatetraenoic acid			C20H32O3	CCCCCC(CCCCCC=CC=CC=CC=CC(=O)O)O	GQHZVWMHPQXBIA-QYANQBPOSA-N	No	6	320.235	0
5280710	15-keto Prostaglandin E1	C04654	HMDB0001320	C20H32O5	CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)O)O	VXPBDCBTMSKCKZ-XQHNHVHJSA-N	No	3.1	352.225	0
35802	Flubendazole	D04200		C16H12FN3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F	CPEUVMUXAHMANV-UHFFFAOYSA-N	No	2.9	313.086	0
123805	Angiotensin (1-7)	C15850		C41H62N12O11	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	PVHLMTREZMEJCG-GDTLVBQBSA-N	No	-3	898.466	0
66616222	globotriosylceramide		HMDB0062540	C38H69NO18	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)NC(=O)C)O	HFQKBOPMAOTAIR-TZSVBWBLSA-N	No	-0.3	827.451	0
5311018	beta-Funaltrexamine	C18127		C25H30N2O6	COC(=O)C=CC(=O)NC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O	PQKHESYTSKMWFP-WZJCLRDWSA-N	No	-0.3	454.21	0
63020	Anovlar 21			C42H52O5	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	GEONECATAKDDLT-JDSZYESASA-N	Yes	NA	636.381	0
71300431	51390-69-3			C22H30O4	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC45CCC(=O)O5)C)O	VKQZKUPABHSTTG-CHKNUKQCSA-N	No	1.8	358.214	0
123790	RU 28362			C23H28O3	CC#CC1(CCC2C1(CC(C3C2C=C(C4=CC(=O)C=CC34C)C)O)C)O	UFZKDKHLKHEFGA-ZFTCBNFESA-N	No	2.5	352.204	0
169947	Bradykinin hydroxyproline		HMDB0011728	C50H73N15O12	C1CC(N(C1)C(=O)C(CCCN=C(N)N)N)C(=O)N2CC(CC2C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O)O	JXRLHZCEMXTCBN-DIBGMJQNSA-N	No	-5.8	1075.556	0
71602	Acetylisoniazid	C07585	HMDB0041821	C8H9N3O2	CC(=O)NNC(=O)C1=CC=NC=C1	CVBGNAKQQUWBQV-UHFFFAOYSA-N	No	-0.4	179.069	0
31311	Phortisolone			C21H27Na2O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]	VJZLQIPZNBPASX-UHFFFAOYSA-L	Yes	NA	484.124	0
39941	Benoxaprofen	D03080		C16H12ClNO3	CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C(=O)O	MITFXPHMIHQXPI-UHFFFAOYSA-N	No	4.1	301.051	0
6449964	Dioleoylphosphatidyl-ddc			C48H84N3O10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC1CCC(O1)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCCCCC	FYWMPROSVIHQFQ-XVSOQNEDSA-N	No	13	893.589	0
479397	DPP-AZT			C45H80N5O11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC	HMZKKYMNYNQXPZ-LLIMXKFASA-N	No	14	897.559	0
122103	1,2-Dimyristoylphosphatidylazidothymidine			C41H72N5O11P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCC	HBHJTJKGFOGKMG-LADGJGSJSA-N	No	11.8	841.497	0
9692	KYNURAMINE		HMDB0012246	C9H12N2O	C1=CC=C(C(=C1)C(=O)CCN)N	QLPVTIQQFGWSQQ-UHFFFAOYSA-N	No	0.6	164.095	0
9973	4-FLUOROBENZOIC ACID	C02371		C7H5FO2	C1=CC(=CC=C1C(=O)O)F	BBYDXOIZLAWGSL-UHFFFAOYSA-N	No	2.1	140.027	0
6318	4-Chlorobenzoic acid	C02370		C7H5ClO2	C1=CC(=CC=C1C(=O)O)Cl	XRHGYUZYPHTUJZ-UHFFFAOYSA-N	No	2.7	155.998	0
447	3-chlorobenzoic acid		HMDB0001544	C7H5ClO2	C1=CC(=CC(=C1)Cl)C(=O)O	LULAYUGMBFYYEX-UHFFFAOYSA-N	No	2.7	155.998	0
12085	4-IODOBENZOIC ACID			C7H5IO2	C1=CC(=CC=C1C(=O)O)I	GHICCUXQJBDNRN-UHFFFAOYSA-N	No	3	247.933	0
2165	amodiaquine	"C07626;D02922"	HMDB0014751	C20H22ClN3O	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	OVCDSSHSILBFBN-UHFFFAOYSA-N	No	2.6	355.145	0
9576794	CU-PTSM			C7H12CuN6S2	CC(=NNC(=NC)[S-])C=NNC(=NC)[S-].[Cu+2]	OPBOHAVZSFKTOF-DVHWKNMOSA-L	Yes	NA	306.986	0
6223	gliotoxin	C10595		C13H14N2O4S2	CN1C(=O)C23CC4=CC=CC(C4N2C(=O)C1(SS3)CO)O	FIVPIPIDMRVLAY-RBJBARPLSA-N	No	-0.7	326.039	0
6451104	131515-01-0			C21H29N3O	CC1CN2C3=C(CN1CC=C(C)CCC=C(C)C)C=CC=C3NC2=O	AEQBIUWYQVXHJN-LFIBNONCSA-N	No	4.1	339.231	0
91480	Nirvanol	C14916	HMDB0060533	C11H12N2O2	CCC1(C(=O)NC(=O)N1)C2=CC=CC=C2	UDTWZFJEMMUFLC-UHFFFAOYSA-N	No	1.5	204.09	0
549481	Humulone		HMDB0034090	C21H30O5	CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O	VMSLCPKYRPDHLN-UHFFFAOYSA-N	No	4.2	362.209	0
190872	Cepacidine A			C52H85N11O22	CCCCCCCCCC(CC(CC(CC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCCC(C(=O)NC(C(=O)N1)C(C(=O)N)O)N)CO)CC(=O)O)C(C2=CC=C(C=C2)O)O)CO)OC3C(C(C(CO3)O)O)O)O)N	AHNDNUVPXFPPIH-UHFFFAOYSA-N	No	-6.9	1215.587	0
53665	3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone	C19205		C5H3Cl3O3	C1(C(=C(C(=O)O1)Cl)C(Cl)Cl)O	WNTRMRXAGJOLCU-UHFFFAOYSA-N	No	1.2	215.915	0
439610	H-Arg-Arg-Arg-OH	C01952		C18H38N12O4	C(CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N)CN=C(N)N	XPSGESXVBSQZPL-SRVKXCTJSA-N	No	-8.5	486.314	0
134826220	Leu-Gln-His-Val-Ile-Leu-Gln-Pro			C44H74N12O11	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)N	IXNBACYXEMBRPN-FIYGAMPHSA-N	No	-2.1	946.56	0
5311312	Neurokinin B	C16098		C55H79N13O14S2	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N	NHXYSAFTNPANFK-HDMCBQFHSA-N	No	-1.6	1209.531	0
1483	2,4,6-tribromophenol	C14454	HMDB0029642	C6H3Br3O	C1=C(C=C(C(=C1Br)O)Br)Br	BSWWXRFVMJHFBN-UHFFFAOYSA-N	No	4.4	329.771	0
2733525	Tamoxifen citrate	D00966		C32H37NO8	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	FQZYTYWMLGAPFJ-OQKDUQJOSA-N	Yes	NA	563.252	0
102000267	Asp-Ser-Gly-Ile-Ser-Pro-Arg			C29H50N10O12	CCC(C)C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)N	CIDLNCJTEWWDQW-SNAABIAUSA-N	No	-7.5	730.361	0
67383	UNII-C05R6FO70O			C25H31NO3	CC12CCC3C(C1CCC2OC(=O)C4=CN(C=CC4)C)CCC5=C3C=CC(=C5)O	KTMLJZFJHDUEAU-BZDYCCQFSA-N	No	5.4	393.23	0
61033	Propyl isocyanate			C4H7NO	CCCN=C=O	OQURWGJAWSLGQG-UHFFFAOYSA-N	No	1.9	85.053	0
7509	BENZYL MERCAPTAN		HMDB0029633	C7H8S	C1=CC=C(C=C1)CS	UENWRTRMUIOCKN-UHFFFAOYSA-N	No	2.4	124.035	0
362592	N(1)-Ethylchlorpropamide			C12H17ClN2O3S	CCCNC(=O)N(CC)S(=O)(=O)C1=CC=C(C=C1)Cl	IDWPUWOESPFVNC-UHFFFAOYSA-N	No	2.6	304.065	0
325	4-isopropylbenzyl alcohol	C06576	HMDB0031817	C10H14O	CC(C)C1=CC=C(C=C1)CO	OIGWAXDAPKFNCQ-UHFFFAOYSA-N	No	2.3	150.104	0
2776576	25854-59-5			C8H5F4NO2	C1=CC2=C(C=C1N)C(OC(O2)(F)F)(F)F	ZENKESXKWBIZCV-UHFFFAOYSA-N	No	2.2	223.026	0
12215995	5-Aminopyrimidine-2-carbonitrile			C5H4N4	C1=C(C=NC(=N1)C#N)N	NOMODHWDBMCWFQ-UHFFFAOYSA-N	No	-0.4	120.044	0
20231667	dibutylamine phosphate			C8H22NO4P	CCCCNCCCC.OP(=O)(O)O	GIXHHVDNJZSLBZ-UHFFFAOYSA-N	Yes	NA	227.129	0
3074068	MX2/120			C11H16N4O2	CC(C)(C)CN1C=NC2=C1C(=O)N(C(=O)N2)C	ATDPBUXMNPNXPM-UHFFFAOYSA-N	No	1.4	236.127	0
60149	SERTINDOLE	"C07567;D00561"	HMDB0015618	C24H26ClFN4O	C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O	GZKLJWGUPQBVJQ-UHFFFAOYSA-N	No	4.1	440.178	0
3013853	2H-Isoindole			C8H7N	C1=CC2=CNC=C2C=C1	VHMICKWLTGFITH-UHFFFAOYSA-N	No	2	117.058	0
131382	131467-86-2			C8H11N5O3S	CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)NN	VPDDJYGQJSTHTA-UHFFFAOYSA-N	No	-0.4	257.058	0
162218	acetaldehyde- formaldehyde(1:1)			C3H6O2	CC=O.C=O	KNNPTLFTAWALOI-UHFFFAOYSA-N	Yes	NA	74.037	0
88704216	SCHEMBL10997105			C6H12O3	CCC=O.CC=O.C=O	FVUIVHPWPXJLKV-UHFFFAOYSA-N	Yes	NA	132.079	0
22450779	acetaldehyde propionaldehyde			C5H10O2	CCC=O.CC=O	OUUKRYYWNOITHR-UHFFFAOYSA-N	Yes	NA	102.068	0
439455	(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL	C01243	HMDB0001143	C6H15O15P3	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	MMWCIQZXVOZEGG-MLQGYMEPSA-N	No	-7	419.962	0
25201948	Ins(1,3,4)P3			C6H9O15P3-6	C1(C(C(C(C(C1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O	MMWCIQZXVOZEGG-MLQGYMEPSA-H	No	-7.5	413.915	-6
97536	s-hexylglutathione	C02886		C16H29N3O6S	CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	HXJDWCWJDCOHDG-RYUDHWBXSA-N	No	-1.8	391.178	0
101623512	RC-160-II			C59H72N12O10S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N	ZBOGOCLXWBXXKA-CVZGRSJPSA-N	No	3.8	1172.494	0
101627915	RC-101-I			C51H67N11O11S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C)C(=O)NC(C(C)O)C(=O)N)O	TZBDXXNBNFJSFR-SZIGNQDNSA-N	No	0.8	1073.446	0
57082085	non-sulfonylurea			C10H22N2O3S	CCCCCCCCCS(=O)(=O)NC(=O)N	BNYHRGTXRPWASY-UHFFFAOYSA-N	No	2.5	250.135	0
5095	ropinirole	"C07564;D08489"	HMDB0014413	C16H24N2O	CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1	UHSKFQJFRQCDBE-UHFFFAOYSA-N	No	2.7	260.189	0
2368	Bethanidine		HMDB0014362	C10H15N3	CNC(=NC)NCC1=CC=CC=C1	NIVZHWNOUVJHKV-UHFFFAOYSA-N	No	0.9	177.127	0
5354590	Oleanilide			C24H39NO	CCCCCCCCC=CCCCCCCCC(=O)NC1=CC=CC=C1	YPUOCYKJOLQYQS-KTKRTIGZSA-N	No	8.8	357.303	0
9228	BENZOXAZOLE			C7H5NO	C1=CC=C2C(=C1)N=CO2	BCMCBBGGLRIHSE-UHFFFAOYSA-N	No	1.6	119.037	0
1821	MLS002702026			C9H11FN2O6	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F	FHIDNBAQOFJWCA-UHFFFAOYSA-N	No	-1.7	262.06	0
65274	beta-Aspartylhydroxamate			C4H8N2O4	C(C(C(=O)O)N)C(=O)NO	ZBYVTTSIVDYQSO-UHFFFAOYSA-N	No	-3.5	148.048	0
22345099	51838-14-3			CH3NO3	C(=O)(N)OO	VSKFADHADUWCCL-UHFFFAOYSA-N	No	-0.9	77.011	0
97535	S-(2,4-dinitrophenyl)glutathione	C11175	HMDB0062528	C16H19N5O10S	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	FXEUKVKGTKDDIQ-UWVGGRQHSA-N	No	-2.9	473.085	0
27453	EMBUTRAMIDE	D03984		C17H27NO3	CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC	LMBMDLOSPKIWAP-UHFFFAOYSA-N	No	2.7	293.199	0
101675587	detajmium			C27H42N3O3+	CCC1C2CC3C4C5(CC(C2C5O)[N+]3(C1O)CC(CN(CC)CC)O)C6=CC=CC=C6N4C	IXLGLCQSNUMEGQ-ZMWZWSIBSA-N	No	2	456.323	1
16211727	chloroform-isoamyl alcohol			C6H13Cl3O	CC(C)CCO.C(Cl)(Cl)Cl	BKHZIBWEHPHYAI-UHFFFAOYSA-N	Yes	NA	206.003	0
69588	4,5-Diphenylimidazole	D02067		C15H12N2	C1=CC=C(C=C1)C2=C(N=CN2)C3=CC=CC=C3	CPHGOBGXZQKCKI-UHFFFAOYSA-N	No	3.4	220.1	0
16133819	142569-99-1			C86H117N17O27	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O	DXPHNGAMYPPTBJ-TZMIJSMNSA-N	No	2.1	1819.83	0
6623	Bisphenol A	C13624	HMDB0032133	C15H16O2	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	IISBACLAFKSPIT-UHFFFAOYSA-N	No	3.3	228.115	0
10039	CARBONYL SULFIDE	C07331		COS	C(=O)=S	JJWKPURADFRFRB-UHFFFAOYSA-N	No	1.5	59.967	0
14837018	124432-63-9			C7H5BrF3NO	COC1=C(C=C(C=N1)C(F)(F)F)Br	YUDYUCKEWCVXTE-UHFFFAOYSA-N	No	2.7	254.951	0
667486	5-Fluoro-2'-deoxyuridine			C9H11FN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O	ODKNJVUHOIMIIZ-VQVTYTSYSA-N	No	-1.2	246.065	0
8089	SQUALANE	D05915		C30H62	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C	PRAKJMSDJKAYCZ-UHFFFAOYSA-N	No	14.7	422.485	0
11141754	18-hydroxy-arachidonic acid		HMDB0006245	C20H32O3	CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O	PPCHNRUZQWLEMF-LFFPGIGVSA-N	No	4.8	320.235	0
7151	METHYL NICOTINATE	D04991	HMDB0029806	C7H7NO2	COC(=O)C1=CN=CC=C1	YNBADRVTZLEFNH-UHFFFAOYSA-N	No	0.8	137.048	0
6343	Ethanethiol			C2H6S	CCS	DNJIEGIFACGWOD-UHFFFAOYSA-N	No	0.9	62.019	0
4461601	NS-102	C13731		C12H11N3O4	C1CCC2=C3C(=CC(=C2C1)[N+](=O)[O-])C(=C(N3)O)N=O	SADZJARZJNQZHT-UHFFFAOYSA-N	No	3.2	261.075	0
9805	HEXAFLUOROBENZENE			C6F6	C1(=C(C(=C(C(=C1F)F)F)F)F)F	ZQBFAOFFOQMSGJ-UHFFFAOYSA-N	No	2.5	185.99	0
6383	BROMOTRICHLOROMETHANE			CBrCl3	C(Cl)(Cl)(Cl)Br	XNNQFQFUQLJSQT-UHFFFAOYSA-N	No	2.9	195.825	0
2566	carbofuran	C14291	HMDB0031770	C12H15NO3	CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C	DUEPRVBVGDRKAG-UHFFFAOYSA-N	No	2.3	221.105	0
4130	Parathion-methyl	C14228		C8H10NO5PS	COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]	RLBIQVVOMOPOHC-UHFFFAOYSA-N	No	2.9	263.002	0
60558	tandospirone citrate	D01992		C27H37N5O9	C1CC2CC1C3C2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	DMLGUJHNIWGCKM-DPFKZJTMSA-N	Yes	NA	575.259	0
3765	isoguvacine	C13694		C6H9NO2	C1CNCC=C1C(=O)O	KRVDMABBKYMBHG-UHFFFAOYSA-N	No	-2.5	127.063	0
1564	2-Hydroxysaclofen			C9H12ClNO4S	C1=CC(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl	WBSMZVIMANOCNX-UHFFFAOYSA-N	No	-2.8	265.018	0
5315	succinylsulfathiazole	"C11745;D07060"		C13H13N3O5S2	C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2	SKVLYVHULOWXTD-UHFFFAOYSA-N	No	-0.7	355.03	0
100825	23911-26-4			C14H19N3O8	C1C(=O)OC(=O)CN1CCN(CCN2CC(=O)OC(=O)C2)CC(=O)O	RAZLJUXJEOEYAM-UHFFFAOYSA-N	No	-3.3	357.117	0
5487	tizanidine	"C07452;D08611"	"HMDB0014835;HMDB0060964"	C9H8ClN5S	C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl	XFYDIVBRZNQMJC-UHFFFAOYSA-N	No	1.1	253.019	0
136634	Dimethyl amidogen			C2H6N	C[N]C	MAUMSNABMVEOGP-UHFFFAOYSA-N	No	-0.2	44.05	0
439726	Phenolic steroid	C02453		C18H24O	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)O	HJKVPZJVBHWFCQ-UHFFFAOYSA-N	No	5.6	256.183	0
441301	Androstanediol	C07632	HMDB0000495	C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-UNPXRYTGSA-N	No	4.2	292.24	0
262968	Ouabagenin			C23H34O8	CC12CC(C3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(C(CC(C5)O)O)CO)O)O	BXSABLKMKAINIU-UHFFFAOYSA-N	No	0	438.225	0
6326954	Germanium	C15472		Ge	[Ge]	GNPVGFCGXDBREM-UHFFFAOYSA-N	No	NA	73.921	0
14796	GERMANIUM DIOXIDE			GeO2	O=[Ge]=O	YBMRDBCBODYGJE-UHFFFAOYSA-N	No	NA	105.911	0
444885	alpha-Neu5Ac	C19909	HMDB0000773	C11H19NO9	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O	SQVRNKJHWKZAKO-YRMXFSIDSA-N	No	-3.5	309.106	0
193920	D-Glucitol mixt. with 1,2,3-propanetriol			C9H22O9	C(C(CO)O)O.C(C(C(C(C(CO)O)O)O)O)O	ZKIRNCACNZXACZ-VFQQELCFSA-N	Yes	NA	274.126	0
43725	FLUVOXAMINE MALEATE			C19H25F3N2O6	COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)O)C(=O)O	LFMYNZPAVPMEGP-UHFFFAOYSA-N	Yes	NA	434.166	0
104913	2044-85-1			C24H14Cl2O7	CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=CC=CC=C5C(=O)O4)Cl)OC(=O)C)Cl	VQVUBYASAICPFU-UHFFFAOYSA-N	No	4.9	484.012	0
156411	Acetaminophen mixture with metoclopramide hydrochloride			C22H32Cl2N4O4	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.CC(=O)NC1=CC=C(C=C1)O.Cl	BCHLTFOMLWCYIS-UHFFFAOYSA-N	Yes	NA	486.18	0
448812	Eptifibatide			C35H49N11O9S2	C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N	CZKPOZZJODAYPZ-LROMGURASA-N	No	-2.4	831.316	0
163659	MITHRAMYCIN	"C12389;D00468"	HMDB0015682	C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-BKHRDMLASA-N	No	0.6	1084.473	0
31362	2,4,7,9-TETRAMETHYL-5-DECYNE-4,7-DIOL			C14H26O2	CC(C)CC(C)(C#CC(C)(CC(C)C)O)O	LXOFYPKXCSULTL-UHFFFAOYSA-N	No	2.7	226.193	0
2214	Acetovanillone	C11380		C9H10O3	CC(=O)C1=CC(=C(C=C1)O)OC	DFYRUELUNQRZTB-UHFFFAOYSA-N	No	0.5	166.063	0
5492666	RC-3440			C62H78N16O9	CC(C)CC(CN1CC2=C(CC1C(=O)N)C3=CC=CC=C3N2)NC(CC4=CN=CN4)C(=O)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCC(=O)N)NC(=O)C7CC8=C(CN7)NC9=CC=CC=C89	UTQOEYKHLSITGO-KETCIOGWSA-N	No	2.7	1190.614	0
101679102	RC-3950-II			C51H72N14O9S	CC(C)CC(CN1CSCC1C(=O)N)NC(=O)C(CC2=CN=CN2)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C(CC5=CC=CC=C5)N	IDHXSTCEPUGLAD-YZNIJDKRSA-N	No	1.3	1056.533	0
25681	1-(3-Chlorophenyl)piperazine hydrochloride			C10H14Cl2N2	C1CN(CCN1)C2=CC(=CC=C2)Cl.Cl	MHXPYWFZULXYHT-UHFFFAOYSA-N	Yes	NA	232.053	0
498066	Zinc phytate			C6H6O24P6Zn6	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]	WYGJAFDJPBTRSB-UHFFFAOYSA-B	Yes	NA	1039.332	0
10157	Visnadin			C21H24O7	CCC(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	GVBNSPFBYXGREE-UHFFFAOYSA-N	No	3.4	388.152	0
119350	gamma-Gce			C10H18N2O5S	CCOC(=O)C(CS)NC(=O)CCC(C(=O)O)N	IVEKVTHFAJJKGA-BQBZGAKWSA-N	No	-3.1	278.094	0
47979	VERALIPRIDE	D07311		C17H25N3O5S	COC1=C(C(=CC(=C1)S(=O)(=O)N)C(=O)NCC2CCCN2CC=C)OC	RYJXBGGBZJGVQF-UHFFFAOYSA-N	No	0.8	383.151	0
69532	Alethine			C10H22N4O2S2	C(CN)C(=O)NCCSSCCNC(=O)CCN	WELIVEBWRWAGOM-UHFFFAOYSA-N	No	-2.5	294.118	0
7019985	Arginyl-Glutamine			C11H22N6O4	C(CC(C(=O)NC(CCC(=O)N)C(=O)O)N)CN=C(N)N	PMGDADKJMCOXHX-BQBZGAKWSA-N	No	-5.6	302.17	0
25408	Sodium dichromate			Cr2Na2O7	[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[Na+].[Na+]	KIEOKOFEPABQKJ-UHFFFAOYSA-N	Yes	NA	261.825	0
6453932	60213-69-6			C41H66O12	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C	GXWUEMSASMVWKO-GNLHUFSQSA-N	No	4.4	750.455	0
6436082	9-cis-Retinal	C16681		C20H28O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C	NCYCYZXNIZJOKI-MKOSUFFBSA-N	No	6.2	284.214	0
159899	N-Deisopropylpropranolol		HMDB0060961	C13H15NO2	C1=CC=C2C(=C1)C=CC=C2OCC(CN)O	ZFMCITCRZXLMDJ-UHFFFAOYSA-N	No	1.7	217.11	0
37369	Propranolol glycol			C13H14O3	C1=CC=C2C(=C1)C=CC=C2OCC(CO)O	BYNNMWGWFIGTIC-UHFFFAOYSA-N	No	1.9	218.094	0
9785	4-Hydroxyphenobarbital		HMDB0060537	C12H12N2O4	CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)O	IEPXMKJNWPXDBP-UHFFFAOYSA-N	No	1.1	248.08	0
76257	Diethyl cyanophosphonate			C5H10NO3P	CCOP(=O)(C#N)OCC	ZWWWLCMDTZFSOO-UHFFFAOYSA-N	No	0.3	163.04	0
10855398	25758-21-8			CH2NO3P	C(#N)P(=O)(O)O	UCDHYFZYUGDETN-UHFFFAOYSA-N	No	-1.5	106.977	0
159491	DS 4574			C13H16N6OS	C1CCC(CC1)CCC2=NN3C(=O)C4=NNN=C4N=C3S2	ASIFEXZWAKYMRM-UHFFFAOYSA-N	No	3	304.111	0
7899	3-Chloropropanoic acid			C3H5ClO2	C(CCl)C(=O)O	QEYMMOKECZBKAC-UHFFFAOYSA-N	No	0.4	107.998	0
5357484	succinimido			C4H4NO2	C1CC(=O)N=C1[O]	HCXJFMDOHDNDCC-UHFFFAOYSA-N	No	-0.7	98.024	0
10191	RETRORSINE			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-XKLVTHTNSA-N	No	0.6	351.168	0
53340664	NG25			C29H30F3N5O2	CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F	SMPGEBOIKULBCT-UHFFFAOYSA-N	No	4.9	537.235	0
13428872	p-hydroxyphenyl-phenylhydantoin			C15H12N2O3	C1C(=O)N(C(=O)N1C2=CC=C(C=C2)O)C3=CC=CC=C3	IPSIYBOLIYIIGK-UHFFFAOYSA-N	No	2.1	268.085	0
6439060	Ro-24-0238			C27H36N2O2	CCCCCC(=CC=CC(=O)NC(C)CCCC1=CN=CC=C1)C2=CC=C(C=C2)OC	HLCHRSFXEXAMLU-YDQNRGGDSA-N	No	7	420.278	0
8146	Diethylene glycol monoethyl ether	D08904		C6H14O3	CCOCCOCCO	XXJWXESWEXIICW-UHFFFAOYSA-N	No	-0.5	134.094	0
8076	2-Ethoxyethanol	C14687	HMDB0031213	C4H10O2	CCOCCO	ZNQVEEAIQZEUHB-UHFFFAOYSA-N	No	-0.3	90.068	0
129849862	6,7-dimethoxy-1-methyl-2(1h)-quinoxalinone-3-propionylcarboxylic acid hydrazide			C15H18N4O5	CCC(=O)N(C(=O)C1=NC2=CC(=C(C=C2N(C1=O)C)OC)OC)N	MPJXHVLCTOAHSO-UHFFFAOYSA-N	No	0.2	334.128	0
3035598	131426-29-4			C14H18N4O4	CN1C2=CC(=C(C=C2N=C(C1=O)CCC(=O)NN)OC)OC	FRKCSSCVWLUYQH-UHFFFAOYSA-N	No	-0.7	306.133	0
163571	naphthalene-1-sulfonamide			C10H9NO2S	C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)N	ZFIFHAKCBWOSRN-UHFFFAOYSA-N	No	1.9	207.035	0
4238	25717-80-0			C9H14N4O4	CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]	XLFWDASMENKTKL-UHFFFAOYSA-N	No	2.2	242.102	0
9900574	CPS-11			C14H12N2O5	C1CC(=O)N(C(=O)C1N2C(=O)C3=CC=CC=C3C2=O)CO	LZHQPJSJEITGHB-UHFFFAOYSA-N	No	0.5	288.075	0
359323	Diamidine			C21H30N4O6S	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O	NYRHYBFMOOPIRI-UHFFFAOYSA-N	Yes	NA	466.189	0
234105	COLCHICEINE			C21H23NO6	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC	PRGILOMAMBLWNG-HNNXBMFYSA-N	No	1.2	385.153	0
10757	2-CHLOROACETOPHENONE			C8H7ClO	C1=CC=C(C=C1)C(=O)CCl	IMACFCSSMIZSPP-UHFFFAOYSA-N	No	2.3	154.019	0
9213	257-07-8			C13H9NO	C1=CC=C2C(=C1)C=NC3=CC=CC=C3O2	NPUACKRELIJTFM-UHFFFAOYSA-N	No	2.6	195.068	0
54679300	Ferulenol			C24H30O3	CC(=CCCC(=CCCC(=CCC1=C(C2=CC=CC=C2OC1=O)O)C)C)C	NJJDBBUWWOAOLD-CFBAGHHKSA-N	No	6.9	366.219	0
6440579	Milbemycin D			C33H48O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C(C)C	BWCRYQGQPDBOAU-WZBVPYLGSA-N	No	4.1	556.34	0
60768	ENADOLINE			C24H32N2O3	CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4	JMBYBVLCYODBJQ-HFMPRLQTSA-N	No	3.4	396.241	0
23663977	Medrosol	D05002		C33H48NNaO10S	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)[O-])O.[Na+]	CDMLLMOLWUKNEK-AOHDELFNSA-M	Yes	NA	673.29	0
15852989	71233-25-5			C13H21NO5	CCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C	WCTXJAXKORIYNA-UHFFFAOYSA-N	No	1.5	271.142	0
54685524	ETHYL BISCOUMACETATE	D07131		C22H16O8	CCOC(=O)C(C1=C(C2=CC=CC=C2OC1=O)O)C3=C(C4=CC=CC=C4OC3=O)O	JCLHQFUTFHUXNN-UHFFFAOYSA-N	No	2.5	408.085	0
6450536	Silipide			C65H90NO18P	CCCC=CCC=CCCCC=CCCC(=O)OCC(COC(=O)CCCCC=CCCC=CC=CCCC)OP(=O)([O-])OCC[N+](C)(C)C.COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	XAEMHHAVNYDWEO-CVEVMTCXSA-N	Yes	NA	1203.59	0
53276	Flupirtine	D07978		C15H17FN4O2	CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N	JUUFBMODXQKSTD-UHFFFAOYSA-N	No	2.4	304.134	0
64963	Cyclen			C8H20N4	C1CNCCNCCNCCN1	QBPPRVHXOZRESW-UHFFFAOYSA-N	No	-2.4	172.169	0
133909	1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid			C4H5NO6S	C1C(C(=O)N(C1=O)O)S(=O)(=O)O	GVJXGCIPWAVXJP-UHFFFAOYSA-N	No	-1.8	194.984	0
3520574	N-Hydroxysulfosuccinimide sodium salt			C4H4NNaO6S	C1C(C(=O)N(C1=O)O)S(=O)(=O)[O-].[Na+]	RPENMORRBUTCPR-UHFFFAOYSA-M	Yes	NA	216.966	0
23662377	Hydrocortisone sodium succinate			C25H33NaO8	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)[O-])O)C)O.[Na+]	HHZQLQREDATOBM-UHFFFAOYSA-M	Yes	NA	484.207	0
5464184	Metkephamid			C29H40N6O6S	CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C(CCSC)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N	FWDIKROEWJOQIQ-JMBSJVKXSA-N	No	0.9	600.273	0
25075991	Dynorphin B			C74H115N21O17	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	AGTSSZRZBSNTGQ-ITZCFHCWSA-N	No	-3.6	1569.878	0
72385	Nonoxynol-9		HMDB0015680	C33H60O10	CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO	FBWNMEQMRUMQSO-UHFFFAOYSA-N	No	4.6	616.419	0
126961754	Opioids			C55H70N4O7	CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2.CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O	BWFZGLIDGVJKML-ACOWMKLESA-N	Yes	NA	898.524	0
91672	Methionyl-leucyl-phenylalanine			C20H31N3O4S	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)N	CHDYFPCQVUOJEB-ULQDDVLXSA-N	No	-1	409.204	0
8411	3,3'-DIMETHOXYBENZIDINE	C19231		C14H16N2O2	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N	JRBJSXQPQWSCCF-UHFFFAOYSA-N	No	2.2	244.121	0
5458385	cytochalasin e			C28H33NO7	CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)OC=CC(C1=O)(C)O)C)C	LAJXCUNOQSHRJO-ZYGJITOWSA-N	No	3.5	495.226	0
132916	Pranazepide	D01858		C26H19FN4O2	C1CN2C(=O)C(N=C(C3=C2C1=CC=C3)C4=CC=CC=C4F)NC(=O)C5=CC6=CC=CC=C6N5	WKJDXKWFGJWGAS-XMMPIXPASA-N	No	4.3	438.149	0
16760285	ALENDRONATE SODIUM			C4H12NNaO7P2	C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.[Na+]	CAKRAHQRJGUPIG-UHFFFAOYSA-M	Yes	NA	270.999	0
71237	Neridronic acid			C6H17NO7P2	C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN	PUUSSSIBPPTKTP-UHFFFAOYSA-N	No	-5.8	277.048	0
30964	CHEB			C14H20N2O3	CCC1(C(=O)NC(=O)NC1=O)CC=C2CCCCC2	AVSLJNHOEKBNAF-UHFFFAOYSA-N	No	2.4	264.147	0
101981638	Damme			C29H41N5O7S	CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CCS(=O)C)CO)NC(=O)C(CC2=CC=C(C=C2)O)N	HYZHONGSQNXMPH-IQNHEXCWSA-N	No	-0.3	603.273	0
100938272	VIP-A			C157H252N44O43S	CCC(C)C(C(=NC(CC1=CC=CC=C1)C(=NC(C(C)O)C(=NC(CC(=N)O)C(=NC(CO)C(=NC(CC2=CC=C(C=C2)O)C(=NC(CCCNC(=N)N)C(=NC(CCCCN)C(=NC(C(C)C)C(=NC(CC(C)C)C(=NCC(=NC(CCC(=N)O)C(=NC(CC(C)C)C(=NC(CO)C(=NC(C)C(=NC(CCCNC(=N)N)C(=NC(CCCCN)C(=NC(CC(C)C)C(=NC(CC(C)C)C(=NC(CCC(=N)O)C(=NC(CC(=O)O)C(=NC(C(C)CC)C(=NC(CCSC)C(=NC(CO)C(=NC(CCCNC(=N)N)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(C)N=C(C(CC(=O)O)N=C(C(CC3=CC=CC=C3)N=C(C(CC4=CC=C(C=C4)O)N=C(C)O)O)O)O)O	ZADZHIQNEPVWIV-BAGZDYLOSA-N	No	8	3474.864	0
72048	Bicisate			C12H24N2O4S2	CCOC(=O)C(CS)NCCNC(CS)C(=O)OCC	RZQNBTMGBODDSK-UWVGGRQHSA-N	No	0.6	324.118	0
7371	BENZENESULFONIC ACID			C6H6O3S	C1=CC=C(C=C1)S(=O)(=O)O	SRSXLGNVWSONIS-UHFFFAOYSA-N	No	0	158.004	0
55717	DISOXARIL	"C06496;D03874"		C20H26N2O3	CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C3=NCCO3	FKLJPTJMIBLJAV-UHFFFAOYSA-N	No	4.4	342.194	0
123167	Pentyl			C5H11	CCCC[CH2]	BFKVXNPJXXJUGQ-UHFFFAOYSA-N	No	3.4	71.086	0
2724377	Cystine dimethyl ester			C8H16N2O4S2	COC(=O)C(CSSCC(C(=O)OC)N)N	NXPNPYNCKSWEHA-WDSKDSINSA-N	No	-1.1	268.055	0
94738	USAF BO-1			C18H36B2O6	B1(OC(CC(O1)(C)C)C)OC(C)CC(C)(C)OB2OC(CC(O2)(C)C)C	QXMQBCRKITYLGR-UHFFFAOYSA-N	No	NA	370.27	0
25077997	Atlpnet-LHRH			C64H83N17O12	CCN(C(CC(C)C)C(=O)N1CCCC1C(=O)N)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	HXBGEGGQVJXIHP-YGLNWYSFSA-N	No	0.9	1281.641	0
11979778	Ala(6)-gly(10)-gnrh			C60H86N16O16	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O.CC(=O)O	DPWSRXJWCYEGIV-CWMZTGDLSA-N	Yes	NA	1286.641	0
86367	Cyprodinil	C10914	HMDB0034853	C14H15N3	CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3	HAORKNGNJCEJBX-UHFFFAOYSA-N	No	3.1	225.127	0
27582	2,3,4-TRICHLOROPHENOL			C6H3Cl3O	C1=CC(=C(C(=C1O)Cl)Cl)Cl	HSQFVBWFPBKHEB-UHFFFAOYSA-N	No	3.5	195.925	0
37270	Heptachlorodibenzo-p-dioxin	C18103		C12HCl7O2	C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	WCLNVRQZUKYVAI-UHFFFAOYSA-N	No	7.5	423.777	0
23663539	Sodium pentachlorophenate			C6Cl5NaO	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-].[Na+]	HCJLVWUMMKIQIM-UHFFFAOYSA-M	Yes	NA	287.826	0
16682746	Tributyltin oxide	C18149		C24H54OSn2	CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC	APQHKWPGGHMYKJ-UHFFFAOYSA-N	No	NA	596.221	0
195618	1045U85			C20H24N2O4S	CS(=O)(=O)NC1=CC=C(C=C1)C(CNCC2CCC3=CC=CC=C3C2=O)O	GHACVBCUANDNID-VQIMIIECSA-N	No	2	388.146	0
148431	1,4-Benzodiazepine			C9H8N2	C1=CC=C2C(=C1)C=NC=CN2	GUJAGMICFDYKNR-UHFFFAOYSA-N	No	1.2	144.069	0
3033621	Cinolazepam	D07328	HMDB0015533	C18H13ClFN3O2	C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCC#N)O)F	XAXMYHMKTCNRRZ-UHFFFAOYSA-N	No	2	357.068	0
60810	Monatepil			C28H30FN3OS	C1CN(CCN1CCCC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24)C5=CC=C(C=C5)F	WFNRNNUZFPVBSM-UHFFFAOYSA-N	No	4.8	475.209	0
23678614	Lcb-2853			C21H23ClNNaO4S	C1CCC(C1)(CC2=CC=C(C=C2)CC(=O)[O-])CNS(=O)(=O)C3=CC=C(C=C3)Cl.[Na+]	WVVUYAHTYLRPEB-UHFFFAOYSA-M	Yes	NA	443.093	0
4047281	Ethyl (4-methylphenoxy)acetate		HMDB0034206	C11H14O3	CCOC(=O)COC1=CC=C(C=C1)C	UMNOIMVMNARUSB-UHFFFAOYSA-N	No	2.6	194.094	0
4206565	2,4-dimethoxyquinazoline			C10H10N2O2	COC1=NC(=NC2=CC=CC=C21)OC	RVZMPNMUBCAPQO-UHFFFAOYSA-N	No	2.3	190.074	0
4760	phenindione	"C07584;D08354"	HMDB0014641	C15H10O2	C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O	NFBAXHOPROOJAW-UHFFFAOYSA-N	No	2.9	222.068	0
60822	ATORVASTATIN CALCIUM	D00887		C66H68CaF2N4O10	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]	FQCKMBLVYCEXJB-MNSAWQCASA-L	Yes	NA	1154.453	0
6231	norethynodrel	"C14249;D05207"		C20H26O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4	ICTXHFFSOAJUMG-SLHNCBLASA-N	No	2.1	298.193	0
26010	GALLIUM TRICHLORIDE			Cl3Ga	Cl[Ga](Cl)Cl	UPWPDUACHOATKO-UHFFFAOYSA-K	No	NA	173.832	0
27959	2,3-DICHLOROBIPHENYL			C12H8Cl2	C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl	XOMKZKJEJBZBJJ-UHFFFAOYSA-N	No	4.8	222	0
445691	Glutamamide			C5H11N3O2	C(CC(=O)N)C(C(=O)N)N	LCGISIDBXHGCDW-VKHMYHEASA-N	No	-1.5	145.085	0
37035	35065-28-2			C12H4Cl6	C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl	RPUMZMSNLZHIGZ-UHFFFAOYSA-N	No	7.2	359.841	0
38013	2,2',4,4',5-PENTACHLOROBIPHENYL			C12H5Cl5	C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl	LMQJBFRGXHMNOX-UHFFFAOYSA-N	No	7.2	325.88	0
25040331	dl-buthionine sulfoximine			C8H18N2O3S	CCC(C)S(=N)(=O)CCC(C(=O)O)N	VUMWXROTBGPMMX-SLQXFBPESA-N	No	-1	222.104	0
6359	BROMODICHLOROMETHANE	C14708	HMDB0061732	CHBrCl2	C(Cl)(Cl)Br	FMWLUWPQPKEARP-UHFFFAOYSA-N	No	2.4	161.864	0
394229	Taylor D			C20H30O3	CC1C2CCC(=O)C3(CCCC(C3CC(C(=C2)C1=O)O)(C)C)C	ZMAJCXMARYPQHM-DBKKVMMFSA-N	No	3.3	318.219	0
132793	Limptar			C58H82N16O12S	CN1C=NC2=C1C(=O)NC(=O)N2C.CN1C=NC2=C1C(=O)NC(=O)N2C.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3C(C4)C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3C(C4)C=C)O.C(CN)N.C(CN)N.OS(=O)(=O)O	TYOYYEQGCDDSSI-AKQOMOBWSA-N	Yes	NA	1226.602	0
9397	Perfluorotributylamine			C12F27N	C(C(C(F)(F)F)(F)F)(C(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	RVZRBWKZFJCCIB-UHFFFAOYSA-N	No	9.9	670.96	0
134603	D-Homocysteine			C4H9NO2S	C(CS)C(C(=O)O)N	FFFHZYDWPBMWHY-GSVOUGTGSA-N	No	-3.4	135.035	0
6479523	azlocillin	"C06839;D02339"	HMDB0015194	C20H23N5O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C	JTWOMNBEOCYFNV-NFFDBFGFSA-N	No	0.1	461.137	0
25194	Amopyroquine			C20H20ClN3O	C1CCN(C1)CC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)O	YNWCUCSDUMVJKR-UHFFFAOYSA-N	No	2.4	353.129	0
131214	IM 24			C15H19ClN2O	CN1C2=C(C=C(C=C2)OC)C=C1CN(C)CC#C.Cl	VLEMZGAURSJMLQ-UHFFFAOYSA-N	Yes	NA	278.119	0
129629174	hydroxyvitamin d3			C27H44O2	CC(C)CCCC(C)C1C(CC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O	ZBGGJBGYDHOFAK-VDJUWHHFSA-N	No	6.6	400.334	0
92871	16-Dehydropregnenolone			C21H30O2	CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	YLFRRPUBVUAHSR-RRPFGEQOSA-N	No	3.9	314.225	0
518013	1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone			C21H30O2	CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	YLFRRPUBVUAHSR-UHFFFAOYSA-N	No	3.9	314.225	0
441242	MOXALACTAM DISODIUM	D02198		C20H18N6Na2O9S	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)[O-])OC)OC2)C(=O)[O-].[Na+].[Na+]	GRIXGZQULWMCLU-HUTAOCTPSA-L	Yes	NA	564.065	0
53758934	glycerol lactate pyruvate			C9H14O7	CC(C(=O)OCC(CO)OC(=O)C(=O)C)O	DGMNEXPBVFKAGS-UHFFFAOYSA-N	No	-1	234.074	0
11865	2-NITROFURAN	C14414		C4H3NO3	C1=COC(=C1)[N+](=O)[O-]	FUBFWTUFPGFHOJ-UHFFFAOYSA-N	No	0.7	113.011	0
49971	Glu-P-1	C19244	HMDB0029749	C11H10N4	CC1=CC=CN2C1=NC3=C2N=C(C=C3)N	AYLURHVFAYRSHT-UHFFFAOYSA-N	No	1.7	198.091	0
162862	Dibekacin sulfate			C18H37N5O12S-2	C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N.[O-]S(=O)(=O)[O-]	GXKUKBCVZHBTJW-USXQJGOZSA-L	Yes	NA	547.216	-2
159529	Teucrin A			C19H20O6	CC1C(C2C3=C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2)O	AONLJCCUYGGOSW-PJERILTQSA-N	No	1.3	344.126	0
5460005	2-Deoxy-D-ribose			C5H10O4	C(C=O)C(C(CO)O)O	ASJSAQIRZKANQN-CRCLSJGQSA-N	No	-2.3	134.058	0
498056	NSC50976			C6H9CuN3O2	C1=C(NC=N1)CC(C(=O)O)N.[Cu]	UXMNQKKPBFTHMU-UHFFFAOYSA-N	Yes	NA	217.999	0
34025	4-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid			C17H14N2O7S3	CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O	YJCCSLGGODRWKK-UHFFFAOYSA-N	No	2.3	453.996	0
5128452	midecamycin			C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	DMUAPQTXSSNEDD-UHFFFAOYSA-N	No	2.6	813.451	0
5282188	Miocamycin	D01636		C45H71NO17	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)OC(=O)C)N(C)C)O)CC=O)C)OC(=O)C)C	GQNZGCARKRHPOH-RQIKCTSVSA-N	No	3.8	897.472	0
6436047	Eptaloprost			C24H34O5	CCC#CCC(C)C(C#CC1C(CC2C1CC(=CCOCCCC(=O)O)C2)O)O	MAUUNYHAXGTMMQ-AMXXQSRZSA-N	No	2.4	402.241	0
12449	Brilliant green			C27H34N2O4S	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-]	NNBFNNNWANBMTI-UHFFFAOYSA-M	Yes	NA	482.224	0
9221	1H-Indazole			C7H6N2	C1=CC=C2C(=C1)C=NN2	BAXOFTOLAUCFNW-UHFFFAOYSA-N	No	1.8	118.053	0
10907	2,2,4-Trimethylpentane			C8H18	CC(C)CC(C)(C)C	NHTMVDHEPJAVLT-UHFFFAOYSA-N	No	3.8	114.141	0
445344	octanoyl-CoA	C01944		C29H50N7O17P3S	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	KQMZYOXOBSXMII-CECATXLMSA-N	No	-2.6	893.22	0
65329	Mefloquine hydrochloride	D00831		C17H17ClF6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O.Cl	WESWYMRNZNDGBX-YLCXCWDSSA-N	Yes	NA	414.093	0
80661	O-Ethylcholine			C7H18NO+	CCOCC[N+](C)(C)C	PLLVTSBBBKLRSO-UHFFFAOYSA-N	No	0.5	132.139	1
45414	ECMA			C6H14NO+	CC[N+]1(CC1)CCO	LZDYZEGISBDSDP-UHFFFAOYSA-N	No	-0.3	116.108	1
23266392	aziridinium			C2H6N+	C1C[NH2+]1	NOWKCMXCCJGMRR-UHFFFAOYSA-O	No	-0.4	44.05	1
2958	NSC 82151			C27H29NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	STQGQHZAVUOBTE-UHFFFAOYSA-N	No	1.8	527.179	0
46173720	p-Benzosemiquinone	C02389		C6H5O2	C1=CC(=CC=C1O)[O]	XLHUBROMZOAQMV-UHFFFAOYSA-N	No	0.6	109.029	0
134644	Betamethasone sodium			C22H27FNa2O5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)[O-])C)[O-])F)C.[Na+].[Na+]	CUAKZZUNMDTHBQ-LWCNAHDDSA-N	Yes	NA	436.164	0
65478	Betamethasone sodium phosphate	D00972		C22H28FNa2O8P	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]	PLCQGRYPOISRTQ-LWCNAHDDSA-L	Yes	NA	516.13	0
16133849	Somatostatin 28			C137H207N41O39S3	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C7CCCN7C(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)N)C(=O)O)CO)C(C)O)CC8=CC=CC=C8)O	GGYTXJNZMFRSLX-DFTNLTQTSA-N	No	-15.2	3147.467	0
643960	D-myo-PI[3,4]P2			C41H81O19P3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC	HKWJHKSHEWVOSS-OMDJCSNQSA-N	No	8	970.458	0
161554	Sucrose phosphate			C12H23O14P	C(C1C(C(C(O1)(CO)C2(C(C(C(C(O2)CO)O)O)O)OP(=O)(O)O)O)O)O	DVKFVGVMPLXLKC-PUGXJXRHSA-N	No	-5.8	422.083	0
10423868	133627-46-0			C12H9Cl2N3O	CC1=C(C(=NC=C1)Cl)NC(=O)C2=C(N=CC=C2)Cl	UVCHGYJPZGYMSW-UHFFFAOYSA-N	No	2.9	281.012	0
3064	dihydrocytochalasin B			C29H39NO5	CC1CCCC(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	WIULKAASLBZREV-UHFFFAOYSA-N	No	3.4	481.283	0
10079613	YM-10			C47H71N7O15	CCC(=O)NC(C(C(C)C)O)C(=O)OC(C1C(=O)N(C(C(=O)OC(C(C(=O)OC(C(=O)N(C(=C)C(=O)NC(C(=O)N(C(C(=O)N1)C)C)C)C)CC2=CC=CC=C2)NC(=O)C)C)C(C)OC)C)C(C)C	MIUSVQSGIKVHCV-JXBUMTBVSA-N	No	2.5	973.501	0
439199	FIBRIN			C5H11N3O2	CNC(=O)CNC(=O)CN	BWGVNKXGVNDBDI-UHFFFAOYSA-N	No	-2.5	145.085	0
83925	Chlorambucil-spermidine conjugate			C24H43Cl2N5O	C1=CC(=CC=C1CCCC(=O)NCCCN(CCCCN)CCCN)N(CCCl)CCCl	VFXZTLHEGAIJBS-UHFFFAOYSA-N	No	2.7	487.284	0
95575	DL-Propargylglycine			C5H7NO2	C#CCC(C(=O)O)N	DGYHPLMPMRKMPD-UHFFFAOYSA-N	No	-2.8	113.048	0
193022	N-Acetylpropargylglycine			C7H9NO3	CC(=O)NC(CC#C)C(=O)O	UKVVXALGBMOHKE-UHFFFAOYSA-N	No	-0.3	155.058	0
56108	OXODIPINE			C19H21NO6	CCOC(=O)C1=C(NC(=C(C1C2=C3C(=CC=C2)OCO3)C(=O)OC)C)C	MSOAVHHAZCMHDI-UHFFFAOYSA-N	No	2.7	359.137	0
33761	Desethylmetoclopramide			C12H18ClN3O2	CCNCCNC(=O)C1=CC(=C(C=C1OC)N)Cl	RTQMQUZXBADBGJ-UHFFFAOYSA-N	No	1.8	271.109	0
7900	1-Methoxy-2-propanol			C4H10O2	CC(COC)O	ARXJGSRGQADJSQ-UHFFFAOYSA-N	No	-0.2	90.068	0
129695419	cyclohexanecarboxamide trihydrochloride			C7H16Cl3NO	C1CCC(CC1)C(=O)N.Cl.Cl.Cl	AWDKXQAQRBOQPQ-UHFFFAOYSA-N	Yes	NA	235.03	0
7094	Bicyclohexyl			C12H22	C1CCC(CC1)C2CCCCC2	WVIIMZNLDWSIRH-UHFFFAOYSA-N	No	5.7	166.172	0
9528	Flurothyl	D04236		C4H4F6O	C(C(F)(F)F)OCC(F)(F)F	KGPPDNUWZNWPSI-UHFFFAOYSA-N	No	2.3	182.017	0
462264	Peptide 7194			C44H58N4O9	CC(C)CC(C(=O)NC(C(C)C)C(=O)O)OC(=O)C1CCN(CC1)C(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=CC=C4)NC(=O)OCC(C)C	XFRDRCQWWIIAHK-NAQJMGRXSA-N	No	7.8	786.42	0
60916	BISNAFIDE DIMESYLATE	D03132		C34H36N6O14S2	CC(CNCCNCC(C)N1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)[N+](=O)[O-])N4C(=O)C5=CC=CC6=CC(=CC(=C65)C4=O)[N+](=O)[O-].CS(=O)(=O)O.CS(=O)(=O)O	KPQJSSLKKBKWEW-RKDOVGOJSA-N	Yes	NA	816.173	0
167693	18107-18-1			C4H10N2Si	C[Si](C)(C)C=[N+]=[N-]	ONDSBJMLAHVLMI-UHFFFAOYSA-N	No	NA	114.061	0
9935526	nikkomycin z			C20H25N5O10	CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N	WWJFFVUVFNBJTN-JKEIIPFCSA-N	No	-5.6	495.16	0
2123	altretamine	D02841	HMDB0014631	C9H18N6	CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C	UUVWYPNAQBNQJQ-UHFFFAOYSA-N	No	2.7	210.159	0
5462835	NSC409592			C11H14N4O4	CC(C)(C)C=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	ORILNCDDCQWASM-KPKJPENVSA-N	No	2.2	266.102	0
8342	2,3-Dichloro-1,4-naphthoquinone			C10H4Cl2O2	C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl	SVPKNMBRVBMTLB-UHFFFAOYSA-N	No	3.4	225.959	0
5704	117038-70-7			C22H17N7O13S2	COC1=CC(=C(C=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)[O-])C(=O)NC4=CC=CC=C4)S(=O)(=O)O)[N+](=O)[O-]	CFBVWCHTNQHZLT-UHFFFAOYSA-N	No	2.9	651.033	0
2809	clorazepate	C06921	HMDB0014766	C16H11ClN2O3	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O	XDDJGVMJFWAHJX-UHFFFAOYSA-N	No	3.3	314.046	0
86101	Epidepride			C16H23IN2O3	CCN1CCCC1CNC(=O)C2=CC(=CC(=C2OC)OC)I	APNNSBJHVTUORL-LBPRGKRZSA-N	No	2.1	418.075	0
10315	BUTYROPHENONE			C10H12O	CCCC(=O)C1=CC=CC=C1	FFSAXUULYPJSKH-UHFFFAOYSA-N	No	2.5	148.089	0
4541001	Rhodamine 123			C21H17N2O3+	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N	FCGVBHISQBBIQF-UHFFFAOYSA-O	No	2.5	345.124	1
6674	dehydrocholic acid	"C13154;D01693"		C24H34O5	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C	OHXPGWPVLFPUSM-KLRNGDHRSA-N	No	2.6	402.241	0
88708	Gentiopicroside	C09782		C16H20O9	C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O	DUAGQYUORDTXOR-GPQRQXLASA-N	No	-1.2	356.111	0
79143	1-Methylcytosine			C5H7N3O	CN1C=CC(=NC1=O)N	HWPZZUQOWRWFDB-UHFFFAOYSA-N	No	-1.1	125.059	0
100321	N-Acryloylglycine		HMDB0001843	C5H7NO3	C=CC(=O)NCC(=O)O	LZCXCXDOGAEFQX-UHFFFAOYSA-N	No	-0.3	129.043	0
938	nicotinic acid	"C00253;D00049"	HMDB0001488	C6H5NO2	C1=CC(=CN=C1)C(=O)O	PVNIIMVLHYAWGP-UHFFFAOYSA-N	No	0.4	123.032	0
1044	Purine	C15587	HMDB0001366	C5H4N4	C1=C2C(=NC=N1)N=CN2	KDCGOANMDULRCW-UHFFFAOYSA-N	No	-0.4	120.044	0
1054	pyridoxine	"C00314;D08454"	HMDB0000239	C8H11NO3	CC1=NC=C(C(=C1O)CO)CO	LXNHXLLTXMVWPM-UHFFFAOYSA-N	No	-0.8	169.074	0
9260	PYRIMIDINE	C00396	HMDB0003361	C4H4N2	C1=CN=CN=C1	CZPWVGJYEJSRLH-UHFFFAOYSA-N	No	-0.4	80.037	0
20849086	Succinyladenosine		HMDB0000912	C14H17N5O8	C1=NC2=C(C(=N1)NC(CC(=O)O)C(=O)O)N=CN2C3C(C(C(O3)CO)O)O	VKGZCEJTCKHMRL-VWJPMABRSA-N	No	-0.7	383.108	0
19816752	Tyr-Asp		HMDB0029101	C13H16N2O6	C1=CC(=CC=C1CC(C(=O)NC(CC(=O)O)C(=O)O)N)O	QZOSVNLXLSNHQK-UHFFFAOYSA-N	No	-3.9	296.101	0
352039	Valylleucine		HMDB0029131	C11H22N2O3	CC(C)CC(C(=O)O)NC(=O)C(C(C)C)N	XCTHZFGSVQBHBW-UHFFFAOYSA-N	No	-2.1	230.163	0
53477718	Vinylacetylglycine		HMDB0000894	C6H9NO3	C=CCC(=O)NCC(=O)O	UKISAGFGRDHYFO-UHFFFAOYSA-N	No	1	143.058	0
5699	xanthurenic acid	C02470	HMDB0000881	C10H7NO4	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O	FBZONXHGGPHHIY-UHFFFAOYSA-N	No	0.9	205.038	0
10684	2-amino-3-(1H-indol-3-yl)propan-1-ol			C11H14N2O	C1=CC=C2C(=C1)C(=CN2)CC(CO)N	UDQCRUSSQAXPJY-UHFFFAOYSA-N	No	0.9	190.111	0
440738	4,6-Dihydroxyquinoline	C05639	HMDB0004077	C9H7NO2	C1=CC2=C(C=C1O)C(=O)C=CN2	XFALURCRIGINGT-UHFFFAOYSA-N	No	0.2	161.048	0
68759	Glutaurine	C05844	HMDB0004195	C7H14N2O6S	C(CC(=O)NCCS(=O)(=O)O)C(C(=O)O)N	WGXUDTHMEITUBO-YFKPBYRVSA-N	No	-4.9	254.057	0
118701012	3-Indole carboxylic acid glucuronide			C15H15NO8	C1=CC=C2C(=C1)C(=CN2)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O	BDNWJTRKUBXAGH-HJHSNUOESA-N	No	0	337.08	0
177491	L-Homocysteic acid	C16511	HMDB0002205	C4H9NO5S	C(CS(=O)(=O)O)C(C(=O)O)N	VBOQYPQEPHKASR-VKHMYHEASA-N	No	-3.6	183.02	0
193530	2-Hydroxyhexanedioic acid	C02360	HMDB0000321	C6H10O5	C(CC(C(=O)O)O)CC(=O)O	OTTXIFWBPRRYOG-UHFFFAOYSA-N	No	-0.6	162.053	0
699414	4-Methoxycinnamic acid		"HMDB0002040;HMDB0135651"	C10H10O3	COC1=CC=C(C=C1)C=CC(=O)O	AFDXODALSZRGIH-QPJJXVBHSA-N	No	1.8	178.063	0
21298950	Homoagmatine		HMDB0031505	C6H16N4	C(CCN)CCN=C(N)N	XJHFHPPZQVRVHD-UHFFFAOYSA-N	No	-1.2	144.137	0
18218254	valylcysteine		HMDB0029124	C8H16N2O3S	CC(C)C(C(=O)NC(CS)C(=O)O)N	WPSXZFTVLIAPCN-UHFFFAOYSA-N	No	-3.9	220.088	0
5610	tyramine	C00483	HMDB0000306	C8H11NO	C1=CC(=CC=C1CCN)O	DZGWFCGJZKJUFP-UHFFFAOYSA-N	No	1.1	137.084	0
439658	3-Oxohexanoic acid	C02122	HMDB0010717	C6H10O3	CCCC(=O)CC(=O)O	BDCLDNALSPBWPQ-UHFFFAOYSA-N	No	0.5	130.063	0
12647	L-homoserine	C00263	HMDB0000719	C4H9NO3	C(CO)C(C(=O)O)N	UKAUYVFTDYCKQA-VKHMYHEASA-N	No	-4.4	119.058	0
14522584	tyrosylthreonine		HMDB0029115	C13H18N2O5	CC(C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N)O	MFEVVAXTBZELLL-UHFFFAOYSA-N	No	-3.7	282.122	0
435685	His-Tyr		HMDB0028897	C15H18N4O4	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CC2=CN=CN2)N)O	HTOOKGDPMXSJSY-UHFFFAOYSA-N	No	-3.5	318.133	0
637540	2-Hydroxycinnamic acid	C01772	"HMDB0002641;HMDB0062655;HMDB0134028"	C9H8O3	C1=CC=C(C(=C1)C=CC(=O)O)O	PMOWTIHVNWZYFI-AATRIKPKSA-N	No	1.5	164.047	0
71002	N-Benzoyl-DL-alanine			C10H11NO3	CC(C(=O)O)NC(=O)C1=CC=CC=C1	UAQVHNZEONHPQG-UHFFFAOYSA-N	No	1.2	193.074	0
441443	Canaline	C08270	HMDB0012251	C4H10N2O3	C(CON)C(C(=O)O)N	FQPGMQABJNQLLF-VKHMYHEASA-N	No	-4.6	134.069	0
50591	1H-Indol-3-ol	C05658	HMDB0004094	C8H7NO	C1=CC=C2C(=C1)C(=CN2)O	PCKPVGOLPKLUHR-UHFFFAOYSA-N	No	2.2	133.053	0
80220	1-Methylxanthine	C16358	HMDB0010738	C6H6N4O2	CN1C(=O)C2=C(NC1=O)N=CN2	MVOYJPOZRLFTCP-UHFFFAOYSA-N	No	-0.3	166.049	0
520298	12-methyltridecanoic acid		HMDB0031072	C14H28O2	CC(C)CCCCCCCCCCC(=O)O	YYVJAABUJYRQJO-UHFFFAOYSA-N	No	5	228.209	0
798	indole	C00463	HMDB0000738	C8H7N	C1=CC=C2C(=C1)C=CN2	SIKJAQJRHWYJAI-UHFFFAOYSA-N	No	2.1	117.058	0
14647614	Thr-Pro		HMDB0029069	C9H16N2O4	CC(C(C(=O)N1CCCC1C(=O)O)N)O	QOLYAJSZHIJCTO-UHFFFAOYSA-N	No	-3.3	216.111	0
5284451	PYRILAMINE MALEATE	D05660		C21H27N3O5	CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O	JXYWFNAQESKDNC-BTJKTKAUSA-N	Yes	NA	401.195	0
5177120	4-oxopentanoate			C5H7O3-	CC(=O)CCC(=O)[O-]	JOOXCMJARBKPKM-UHFFFAOYSA-M	No	0.2	115.04	-1
123831	N,N-dimethylarginine	C03626	HMDB0001539	C8H18N4O2	CN(C)C(=NCCCC(C(=O)O)N)N	YDGMGEXADBMOMJ-LURJTMIESA-N	No	-3.6	202.143	0
439918	Guanidinosuccinic acid	C03139	HMDB0003157	C5H9N3O4	C(C(C(=O)O)N=C(N)N)C(=O)O	VVHOUVWJCQOYGG-REOHCLBHSA-N	No	-2	175.059	0
93052	Heptanoate			C7H13O2-	CCCCCCC(=O)[O-]	MNWFXJYAOYHMED-UHFFFAOYSA-M	No	3.2	129.092	-1
4398339	Hexanoate			C6H11O2-	CCCCCC(=O)[O-]	FUZZWVXGSFPDMH-UHFFFAOYSA-M	No	2.6	115.076	-1
1738	Homovanillic acid	C05582	HMDB0000118	C9H10O4	COC1=C(C=CC(=C1)CC(=O)O)O	QRMZSPFSDQBLIX-UHFFFAOYSA-N	No	0.4	182.058	0
5459845	mucate			C6H8O8-2	C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O	DSLZVSRJTYRBFB-DUHBMQHGSA-L	No	-1.8	208.022	-2
181977	phthalate			C8H4O4-2	C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]	XNGIFLGASWRNHJ-UHFFFAOYSA-L	No	2	164.011	-2
385	pimelic acid	C02656	HMDB0000857	C7H12O4	C(CCC(=O)O)CCC(=O)O	WLJVNTCWHIRURA-UHFFFAOYSA-N	No	0.5	160.074	0
154269	Terephthalate			C8H4O4-2	C1=CC(=CC=C1C(=O)[O-])C(=O)[O-]	KKEYFWRCBNTPAC-UHFFFAOYSA-L	No	3.3	164.011	-2
7618	TRIETHANOLAMINE	"C06771;D00215"	HMDB0032538	C6H15NO3	C(CO)N(CCO)CCO	GSEJCLTVZPLZKY-UHFFFAOYSA-N	No	-1	149.105	0
5461016	Nonanoate			C9H17O2-	CCCCCCCCC(=O)[O-]	FBUKVWPVBMHYJY-UHFFFAOYSA-M	No	4.2	157.123	-1
99715	4033-40-3		HMDB0006028	C6H10N2O4	CC(=O)NC(CC(=O)N)C(=O)O	HXFOXFJUNFFYMO-BYPYZUCNSA-N	No	-1.8	174.064	0
96215	Imidazole-4-acetic acid	C02835	HMDB0002024	C5H6N2O2	C1=C(NC=N1)CC(=O)O	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	No	-0.4	126.043	0
193270	N-Acetyl-3-methylhistidine			C9H13N3O3	CC(=O)NC(CC1=CN=CN1C)C(=O)O	FKTXRTPBUWLETL-QMMMGPOBSA-N	No	-0.7	211.096	0
66789	N-Acetyl-L-valine			C7H13NO3	CC(C)C(C(=O)O)NC(=O)C	IHYJTAOFMMMOPX-LURJTMIESA-N	No	0	159.09	0
11756	ETHYLMALONIC ACID		HMDB0000622	C5H8O4	CCC(C(=O)O)C(=O)O	UKFXDFUAPNAMPJ-UHFFFAOYSA-N	No	0.4	132.042	0
546304	N-Isovaleroylglycine		HMDB0000678	C7H13NO3	CC(C)CC(=O)NCC(=O)O	ZRQXMKMBBMNNQC-UHFFFAOYSA-N	No	1.5	159.09	0
306109	N-Acetylisoleucine		HMDB0061684	C8H15NO3	CCC(C)C(C(=O)O)NC(=O)C	JDTWZSUNGHMMJM-UHFFFAOYSA-N	No	0.6	173.105	0
71	2-Oxoadipic acid	C00322	HMDB0000225	C6H8O5	C(CC(=O)C(=O)O)CC(=O)O	FGSBNBBHOZHUBO-UHFFFAOYSA-N	No	-0.5	160.037	0
193368	N-Acetylmethionine sulfoxide			C7H13NO4S	CC(=O)NC(CCS(=O)C)C(=O)O	NPIMMZJBURSMON-UHFFFAOYSA-N	No	-1.4	207.057	0
448580	N-Acetyl-L-methionine	C02712		C7H13NO3S	CC(=O)NC(CCSC)C(=O)O	XUYPXLNMDZIRQH-LURJTMIESA-N	No	0.1	191.062	0
159864	N-Acetyltaurine		HMDB0240253	C4H9NO4S	CC(=O)NCCS(=O)(=O)O	CXJAAWRLVGAKDV-UHFFFAOYSA-N	No	-1.6	167.025	0
439750	N-formyl-L-methionine	C03145		C6H11NO3S	CSCCC(C(=O)O)NC=O	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	No	0.2	177.046	0
997	phenylpyruvic acid	C00166	HMDB0000205	C9H8O3	C1=CC=C(C=C1)CC(=O)C(=O)O	BTNMPGBKDVTSJY-UHFFFAOYSA-N	No	1.3	164.047	0
637542	p-coumaric acid	C00811	"HMDB0002035;HMDB0128076"	C9H8O3	C1=CC(=CC=C1C=CC(=O)O)O	NGSWKAQJJWESNS-ZZXKWVIFSA-N	No	1.5	164.047	0
979	4-Hydroxyphenylpyruvic acid	C01179	HMDB0000707	C9H8O4	C1=CC(=CC=C1CC(=O)C(=O)O)O	KKADPXVIOXHVKN-UHFFFAOYSA-N	No	0.9	180.042	0
68310	N-Acetyl-L-tyrosine		HMDB0000866	C11H13NO4	CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	CAHKINHBCWCHCF-JTQLQIEISA-N	No	-0.2	223.084	0
2002	N-Acetyl-DL-tryptophan			C13H14N2O3	CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O	DZTHIGRZJZPRDV-UHFFFAOYSA-N	No	1.1	246.1	0
443440	Cyclo(L-Phe-L-Pro)	C11847		C14H16N2O2	C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3	QZBUWPVZSXDWSB-RYUDHWBXSA-N	No	1.4	244.121	0
126154	(S)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione			C7H10N2O2	C1CC2C(=O)NCC(=O)N2C1	OWOHLURDBZHNGG-YFKPBYRVSA-N	No	-0.6	154.074	0
342532	ile-gly		HMDB0028907	C8H16N2O3	CCC(C)C(C(=O)NCC(=O)O)N	UCGDDTHMMVWVMV-UHFFFAOYSA-N	No	-2.3	188.116	0
14304554	Ile-Asp		HMDB0028903	C10H18N2O5	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)O)N	WKXVAXOSIPTXEC-UHFFFAOYSA-N	No	-4	246.122	0
3038501	gamma-glutamyltryptophan		HMDB0029160	C16H19N3O5	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CCC(C(=O)O)N	CATMPQFFVNKDEY-AAEUAGOBSA-N	No	-2.7	333.132	0
78437958	gamma-Glu-Abu(1-)			C9H15N2O5-	CCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]	FUZOZPRKGAXGOB-UHFFFAOYSA-M	No	-1.9	231.098	-1
5460056	D-Xylonate			C5H9O6-	C(C(C(C(C(=O)[O-])O)O)O)O	QXKAIJAYHKCRRA-FLRLBIABSA-M	No	-1.6	165.04	-1
14925	Tricarballylic acid	C19806	HMDB0031193	C6H8O6	C(C(CC(=O)O)C(=O)O)C(=O)O	KQTIIICEAUMSDG-UHFFFAOYSA-N	No	-1.2	176.032	0
6437033	Oleoyltaurine			C20H39NO4S	CCCCCCCCC=CCCCCCCCC(=O)NCCS(=O)(=O)O	KOGRJTUIKPMZEJ-KTKRTIGZSA-N	No	5.9	389.26	0
98681	N-Propionylglycine		HMDB0000783	C5H9NO3	CCC(=O)NCC(=O)O	WOMAZEJKVZLLFE-UHFFFAOYSA-N	No	0.7	131.058	0
129691961	myristoleoylcarnitine			C21H39NO4	CCCCC=CCCCCCCCC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	UXKFXBZBMICOJF-HJWRWDBZSA-N	No	4.7	369.288	0
3413344	Myristoylcarnitine			C21H42NO4+	CCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	PSHXNVGSVNEJBD-UHFFFAOYSA-O	No	6	372.311	1
10932172	N-Heptanoylglycine		HMDB0013010	C9H17NO3	CCCCCCC(=O)NCC(=O)O	RNFCYFVPNIXAHP-UHFFFAOYSA-N	No	1.6	187.121	0
99463	Hexanoylglycine		HMDB0000701	C8H15NO3	CCCCCC(=O)NCC(=O)O	UPCKIPHSXMXJOX-UHFFFAOYSA-N	No	1	173.105	0
69522	2-Aminooctanoic acid		HMDB0000991	C8H17NO2	CCCCCCC(C(=O)O)N	AKVBCGQVQXPRLD-UHFFFAOYSA-N	No	-0.5	159.126	0
5282807	13,16-Docosadienoic acid		HMDB0061714	C22H40O2	CCCCCC=CCC=CCCCCCCCCCCCC(=O)O	HVGRZDASOHMCSK-AVQMFFATSA-N	No	8	336.303	0
96373	1-Methylguanosine		HMDB0001563	C11H15N5O5	CN1C(=O)C2=C(N=C1N)N(C=N2)C3C(C(C(O3)CO)O)O	UTAIYTHAJQNQDW-KQYNXXCUSA-N	No	-1.7	297.107	0
111	3-Ureidopropionic acid	C02642	"HMDB0000026;HMDB0062812"	C4H8N2O3	C(CNC(=O)N)C(=O)O	JSJWCHRYRHKBBW-UHFFFAOYSA-N	No	-1.5	132.053	0
152304	Gulonic acid		HMDB0003290	C6H12O7	C(C(C(C(C(C(=O)O)O)O)O)O)O	RGHNJXZEOKUKBD-KKQCNMDGSA-N	No	-3.4	196.058	0
72661	Nicotinamide N-oxide		HMDB0002730	C6H6N2O2	C1=CC(=C[N+](=C1)[O-])C(=O)N	USSFUVKEHXDAPM-UHFFFAOYSA-N	No	-1.3	138.043	0
135398687	7,8-dihydrobiopterin	C02953		C9H13N5O3	CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O	FEMXZDUTFRTWPE-DZSWIPIPSA-N	No	-2.2	239.102	0
22642043	3-pyridinol sulfate			C5H5NO4S	C1=CC(=CN=C1)OS(=O)(=O)O	BDERIBJTVYFANV-UHFFFAOYSA-N	No	0.1	174.994	0
34217	28343-61-5			C8HCl3N2O	C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O	MDQKYGOECVSPIW-UHFFFAOYSA-N	No	2.5	245.915	0
3014237	3770-22-7		HMDB0061705	C6H9NO3	C1CC(NC(=O)C1)C(=O)O	FZXCPFJMYOQZCA-UHFFFAOYSA-N	No	-0.4	143.058	0
4684006	4-acetylphenol sulfate			C8H8O5S	CC(=O)C1=CC=C(C=C1)OS(=O)(=O)O	HOFGLAYWQRGTKC-UHFFFAOYSA-N	No	0.8	216.009	0
12665	2-Piperidone		HMDB0011749	C5H9NO	C1CCNC(=O)C1	XUWHAWMETYGRKB-UHFFFAOYSA-N	No	-0.5	99.068	0
5281708	daidzein	C10208	HMDB0003312	C15H10O4	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	No	2.5	254.058	0
21933884	2,3-dihydroxyisovalerate			C5H9O4-	CC(C)(C(C(=O)[O-])O)O	JTEYKUFKXGDTEU-UHFFFAOYSA-M	No	-0.2	133.05	-1
99289	L-allo-threonine	C05519	HMDB0004041	C4H9NO3	CC(C(C(=O)O)N)O	AYFVYJQAPQTCCC-HRFVKAFMSA-N	No	-2.9	119.058	0
5460052	trans-urocanate			C6H5N2O2-	C1=C(NC=N1)C=CC(=O)[O-]	LOIYMIARKYCTBW-OWOJBTEDSA-M	No	0.7	137.035	-1
160556	L-Saccharopine	C00449	HMDB0000279	C11H20N2O6	C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N	ZDGJAHTZVHVLOT-YUMQZZPRSA-N	No	-5.5	276.132	0
187488	3-(3-sulfooxyphenyl)propanoic Acid		HMDB0094710	C9H10O6S	C1=CC(=CC(=C1)OS(=O)(=O)O)CCC(=O)O	IQWLPDPKVFZEOK-UHFFFAOYSA-N	No	0.7	246.02	0
601	DL-Alanyl-DL-alanine			C6H12N2O3	CC(C(=O)NC(C)C(=O)O)N	DEFJQIDDEAULHB-UHFFFAOYSA-N	No	-3.3	160.085	0
10243361	Homocarnosine	C00884	HMDB0000745	C10H16N4O3	C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN	CCLQKVKJOGVQLU-QMMMGPOBSA-N	No	-3.6	240.122	0
439219	N-acetyl-D-glucosamine-6-phosphate		HMDB0002817	C8H16NO9P	CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O	BRGMHAYQAZFZDJ-PVFLNQBWSA-N	No	-4.2	301.056	0
59	glycerate 2-phosphate		"HMDB0000362;HMDB0062707"	C3H7O7P	C(C(C(=O)O)OP(=O)(O)O)O	GXIURPTVHJPJLF-UHFFFAOYSA-N	No	-2.6	185.993	0
17473	Udp-glucuronic acid	C00167	HMDB0000935	C15H22N2O18P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O	HDYANYHVCAPMJV-LXQIFKJMSA-N	No	-6.4	580.034	0
75256	Pentafluorobenzoyl chloride			C7ClF5O	C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)Cl	MYHOHFDYWMPGJY-UHFFFAOYSA-N	No	2.9	229.956	0
16683	Ethylene glycol diglycidyl ether			C8H14O4	C1C(O1)COCCOCC2CO2	AOBIOSPNXBMOAT-UHFFFAOYSA-N	No	-0.7	174.089	0
72315	Catharanthine			C21H24N2O2	CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	CMKFQVZJOWHHDV-BPLLPPDFSA-N	No	2.8	336.184	0
101656270	Vinorelbine N-oxide			C45H54N4O9	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4[NH+]3[O-])(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	SNPCKJBIUKSXAW-JKVZWNDSSA-N	No	3.7	794.389	0
70666482	Deacetylvinorelbine			C43H52N4O7	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC	OBAOAFYUDIHEFP-VPZIXHTLSA-N	No	3.6	736.384	0
3036053	L-158338			C24H23N7	CCCC1=NC2=C(C=CN=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C	CYUMNDVYHILLEX-UHFFFAOYSA-N	No	4.7	409.201	0
6440171	S-(1,2-Dichlorovinyl)-3-mercaptopropionic acid			C5H6Cl2O2S	C(CSC(=CCl)Cl)C(=O)O	OUYWCPIHDOSBEJ-ONEGZZNKSA-N	No	2	199.947	0
101653227	6,7-Dichloro-5-thia-6-heptenoic acid			C6H8Cl2O2S	C(CC(=O)O)CSC(=CCl)Cl	QPULVWFXSPWJIB-SNAWJCMRSA-N	No	2.3	213.962	0
595166	2-Amino-4H-chromen-4-one			C9H7NO2	C1=CC=C2C(=C1)C(=O)C=C(O2)N	VSZPIIMZVZQSKS-UHFFFAOYSA-N	No	1.4	161.048	0
131256	U-86983			C19H18N2O4	C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)OCC4=CN=CC=C4	XBWOPIBIKIFENU-UHFFFAOYSA-N	No	1.9	338.127	0
85874	2,5-Dimethoxy-4-methylamphetamine hydrochloride			C12H20ClNO2	CC1=CC(=C(C=C1OC)CC(C)N)OC.Cl	IPIMRNFGYPQKAM-UHFFFAOYSA-N	Yes	NA	245.118	0
68848	Mesulergine			C18H26N4O2S	CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C	JLVHTNZNKOSCNB-YSVLISHTSA-N	No	1.4	362.178	0
71762	Cilofungin			C49H71N7O17	CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CC(C(NC(=O)C3C(C(CN3C(=O)C(NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)C(C)O)O)C(C(C5=CC=C(C=C5)O)O)O)C(C)O)C)O)O)O	ZKZKCEAHVFVZDJ-ANCGSJICSA-N	No	0.7	1029.491	0
60947	tirofiban	"C07965;D08607"	HMDB0014913	C22H36N2O5S	CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O	COKMIXFXJJXBQG-NRFANRHFSA-N	No	1.4	440.234	0
9134	7H-Dibenzo[c,g]carbazole	C19221		C20H13N	C1=CC=C2C(=C1)C=CC3=C2C4=C(N3)C=CC5=CC=CC=C54	STJXCDGCXVZHDU-UHFFFAOYSA-N	No	5.9	267.105	0
5392	temephos	"D06062;C18809"		C16H20O6P2S3	COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC	WWJZWCUNLNYYAU-UHFFFAOYSA-N	No	6	465.99	0
5889	Dibenz[a,h]anthracene	C14325		C22H14	C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32	LHRCREOYAASXPZ-UHFFFAOYSA-N	No	6.5	278.11	0
5924	329-63-5	D05689		C9H14ClNO3	CNCC(C1=CC(=C(C=C1)O)O)O.Cl	ATADHKWKHYVBTJ-UHFFFAOYSA-N	Yes	NA	219.066	0
15820845	adenosine trisphosphate			C10H16N5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	JRIZSBGDMDSKRF-KQYNXXCUSA-N	No	-5.7	506.996	0
92199	Adenosine 5'-methylenediphosphate			C11H17N5O9P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O	OLCWZBFDIYXLAA-IOSLPCCCSA-N	No	-4.8	425.05	0
23956	Tantalum			Ta	[Ta]	GUVRBAGPIYLISA-UHFFFAOYSA-N	No	NA	180.948	0
638877	n-tert-butyl-alpha-phenylnitrone			C11H15NO	CC(C)(C)[N+](=CC1=CC=CC=C1)[O-]	IYSYLWYGCWTJSG-XFXZXTDPSA-N	No	1.3	177.115	0
129631761	alanine glyoxylate			C5H7NO5	CC(C(=O)OOC(=O)C=O)N	BAUFXWFPLZNILU-UHFFFAOYSA-N	No	-0.4	161.032	0
17171	ACRIDINE RED			C15H15ClN2O	CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2.[Cl-]	IVHDZUFNZLETBM-UHFFFAOYSA-N	Yes	NA	274.087	0
97297	5-Iodotubercidin			C11H13IN4O4	C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)I	WHSIXKUPQCKWBY-IOSLPCCCSA-N	No	-0.7	391.998	0
108175	1,N6-Ethenoadenosine			C12H13N5O4	C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)CO)O)O	LRPBXXZUPUBCAP-WOUKDFQISA-N	No	0.2	291.097	0
43707	Dinofenate			C17H14N4O11	CCC(C)C1=CC(=CC(=C1OC(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	HEJVROKEIMJTIN-UHFFFAOYSA-N	No	4.6	450.066	0
159630	D-Arabino-hexos-2-ulose		HMDB0029932	C6H10O6	C(C(C(C(C(=O)C=O)O)O)O)O	DCNMIDLYWOTSGK-HSUXUTPPSA-N	No	-2.9	178.048	0
10329618	S-Methyl-D-penicillamine			C6H13NO2S	CC(C)(C(C(=O)O)N)SC	XSMLYGQTOGLZDA-BYPYZUCNSA-N	No	-2.1	163.067	0
16683704	aminophenylmercuric acetate			C8H9HgNO2	CC(=O)O[Hg]C1=CC=CC=C1N	GUEHESDOJBMSSE-UHFFFAOYSA-M	No	NA	353.034	0
54121	78128-69-5			C17H29ClN2O4	CCCOC1=CC=CC=C1C(=O)NCCC[NH+](CCO)CCO.[Cl-]	KJBDRVPNJCNKGW-UHFFFAOYSA-N	Yes	NA	360.182	0
15911	DPPH radical			C18H12N5O6+	C1=CC=C(C=C1)[N+](=NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C3=CC=CC=C3	MGJZITXUQXWAKY-UHFFFAOYSA-N	No	4.8	394.079	1
9708	3-CHLORO-4-FLUOROANILINE			C6H5ClFN	C1=CC(=C(C=C1N)Cl)F	YSEMCVGMNUUNRK-UHFFFAOYSA-N	No	2.1	145.009	0
53707976	SCHEMBL3880834			C21H31N3O5S	CC(C)CC(C(=O)N(C1=CC=CC=C1)C(C)C(=O)O)NC(=O)C(CCSC)NC=O	BYNDVMFGKBPVJJ-SZMVWBNQSA-N	No	2.7	437.198	0
7873	TEPP	C19017		C8H20O7P2	CCOP(=O)(OCC)OP(=O)(OCC)OCC	IDCBOTIENDVCBQ-UHFFFAOYSA-N	No	0.4	290.068	0
135409836	ly249543			C21H25N5O6	C1C(CNC2=C1C(=O)NC(=N2)N)CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	ZUQBAQVRAURMCL-WFASDCNBSA-N	No	0.3	443.18	0
135400183	DATHF			C21H25N5O6	C1C(CNC2=C1C(=O)NC(=N2)N)CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	ZUQBAQVRAURMCL-CVRLYYSRSA-N	No	0.3	443.18	0
11959083	2,4-dichloro-6-methylpyridine			C6H5Cl2N	CC1=NC(=CC(=C1)Cl)Cl	WUGTXQVNSRFDNV-UHFFFAOYSA-N	No	2.8	160.98	0
44153517	aspirin salicylic acid			C16H14O7	CC(=O)OC1=CC=CC=C1C(=O)O.C1=CC=C(C(=C1)C(=O)O)O	OTJFTZJLQGKXCI-UHFFFAOYSA-N	Yes	NA	318.074	0
5311051	clobetasol	D07715	HMDB0015148	C22H28ClFO4	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)O)C)O)F)C	FCSHDIVRCWTZOX-DVTGEIKXSA-N	No	2.5	410.166	0
32798	CLOBETASOL PROPIONATE	D01272		C25H32ClFO5	CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl	CBGUOGMQLZIXBE-XGQKBEPLSA-N	No	3.8	466.192	0
7475	4-NITROANILINE	C02126		C6H6N2O2	C1=CC(=CC=C1N)[N+](=O)[O-]	TYMLOMAKGOJONV-UHFFFAOYSA-N	No	1.4	138.043	0
3015129	Valeroyl phenytoin			C20H20N2O3	CCCCC(=O)N1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3	DYVNLCJHGUOASO-UHFFFAOYSA-N	No	3.5	336.147	0
3025857	3-(2-Propylpentanoyl)-5,5-diphenylhydantoin			C23H26N2O3	CCCC(CCC)C(=O)N1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3	HUMCKIRUBBAIHV-UHFFFAOYSA-N	No	4.9	378.194	0
516953	Sodium hippurate			C9H8NNaO3	C1=CC=C(C=C1)C(=O)NCC(=O)[O-].[Na+]	ZBCAZEFVTIBZJS-UHFFFAOYSA-M	Yes	NA	201.04	0
667509	Thiobarbital			C8H12N2O2S	CCC1(C(=O)NC(=S)NC1=O)CC	QGVNJRROSLYGKF-UHFFFAOYSA-N	No	1.5	200.062	0
3034656	2438-80-4		HMDB0062489	C6H12O5	CC(C(C(C(C=O)O)O)O)O	PNNNRSAQSRJVSB-KCDKBNATSA-N	No	-2.4	164.068	0
5284380	Mitolactol			C6H12Br2O4	C(C(C(C(C(CBr)O)O)O)O)Br	VFKZTMPDYBFSTM-GUCUJZIJSA-N	No	-0.3	307.908	0
31789	Dianhydrogalactitol			C6H10O4	C1C(O1)C(C(C2CO2)O)O	AAFJXZWCNVJTMK-UHFFFAOYSA-N	No	-1.3	146.058	0
453	Hexitol			C6H14O6	C(C(C(C(C(CO)O)O)O)O)O	FBPFZTCFMRRESA-UHFFFAOYSA-N	No	-3.1	182.079	0
4978	pseudohypericin	C10392		C30H16O9	CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C6C7=C(C1=C25)C(=CC(=O)C7=C(C8=C(C=C(C4=C86)O)O)O)CO)O)O)O	NODGUBIGZKATOM-UHFFFAOYSA-N	No	4.5	520.079	0
5284360	camostat mesilate	D01766		C21H26N4O8S	CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O	FSEKIHNIDBATFG-UHFFFAOYSA-N	Yes	NA	494.147	0
2904	cyclopenthiazide	D02061		C13H18ClN3O4S2	C1CCC(C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl	BKYKPTRYDKTTJY-UHFFFAOYSA-N	No	1.3	379.043	0
4870	polythiazide	"C07766;D00657"	HMDB0015419	C11H13ClF3N3O4S3	CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F	CYLWJCABXYDINA-UHFFFAOYSA-N	No	2.6	438.971	0
15763	ETHIAZIDE	D01247		C9H12ClN3O4S2	CCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	VXLCNTLWWUDBSO-UHFFFAOYSA-N	No	0.3	324.996	0
82702	10526-80-4			C9H18NO6P	C=C(C(=O)O)OP(=O)(O)O.C1CCC(CC1)N	VHFCNZDHPABZJO-UHFFFAOYSA-N	Yes	NA	267.087	0
3674425	phosphoenol pyruvate			C3H2O6P-3	C=C(C(=O)[O-])OP(=O)([O-])[O-]	DTBNBXWJWCWCIK-UHFFFAOYSA-K	No	-0.6	164.959	-3
129627713	glyceraldehyde phosphate			C3H3O7P	C1(C2(C(=O)OP(=O)(O1)O2)O)O	PETZCSJWFDNTSJ-UHFFFAOYSA-N	No	-2.1	181.962	0
14013	AMMONIUM BICARBONATE			CH5NO3	C(=O)(O)[O-].[NH4+]	ATRRKUHOCOJYRX-UHFFFAOYSA-N	Yes	NA	79.027	0
27200	thiamphenicol	"C12853;D01407"		C12H15Cl2NO5S	CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O	OTVAEFIXJLOWRX-NXEZZACHSA-N	No	-0.3	355.005	0
30951	alclofenac	D01252		C11H11ClO3	C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl	ARHWPKZXBHOEEE-UHFFFAOYSA-N	No	2.5	226.04	0
3014207	3464-20-8			C12H13NO2	CCC1(CC(=O)NC1=O)C2=CC=CC=C2	FPDWKXNKXBTLKI-UHFFFAOYSA-N	No	1.4	203.095	0
3487	glutethimide	"C07489;D00532"	HMDB0015505	C13H15NO2	CCC1(CCC(=O)NC1=O)C2=CC=CC=C2	JMBQKKAJIKAWKF-UHFFFAOYSA-N	No	1.9	217.11	0
115735	5-Ethyl-5-phenyloxazolidinedione			C11H11NO3	CCC1(C(=O)NC(=O)O1)C2=CC=CC=C2	SGQOVJBGRJMVJR-UHFFFAOYSA-N	No	1.9	205.074	0
71296079	cc-27			C26H33N5O3	CC1CN(CC(N1)C)C2=CC=C(C=C2)C(=O)NC3=NN=C(C3)CCC4=CC(=CC(=C4)OC)OC	HBCLKDXKAPXHCN-HDICACEKSA-N	No	3.2	463.258	0
7368	BENZOTRIFLUORIDE			C7H5F3	C1=CC=C(C=C1)C(F)(F)F	GETTZEONDQJALK-UHFFFAOYSA-N	No	3	146.034	0
454923	XK234			C27H34N2O3	C1CC1CN2C(C(C(C(N(C2=O)CC3CC3)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5	YMTOUOZOBVYCFQ-XPGKHFPBSA-N	No	3.8	434.257	0
463366	CHEMBL284136			C33H34N2O5	C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC(=CC=C3)O)CC4=CC(=CC=C4)O)CC5=CC=CC=C5)O)O	WEOXFVJLLOSYHC-ZRTHHSRSSA-N	No	4.6	538.247	0
463364	CHEMBL35860			C33H34N2O5	C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O)O	YCDGAESMEYQMIE-ZRTHHSRSSA-N	No	4.6	538.247	0
462242	XM321			C35H38N2O5	C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC(=CC=C3)CO)CC4=CC(=CC=C4)CO)CC5=CC=CC=C5)O)O	VPFBCSZFKQTTKA-WZJLIZBTSA-N	No	3.5	566.278	0
72404	Dmp-323	C15662		C35H38N2O5	C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O)O	XCVGQMUMMDXKCY-WZJLIZBTSA-N	No	3.5	566.278	0
154044	Mozenavir	D05538		C33H36N4O3	C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O	KYRSNWPSSXSNEP-ZRTHHSRSSA-N	No	3.9	536.279	0
23665411	TOLMETIN SODIUM	C02328		C15H14NNaO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]	QGUALMNFRILWRA-UHFFFAOYSA-M	Yes	NA	279.087	0
66491	1,8-Naphthalimide			C12H7NO2	C1=CC2=C3C(=C1)C(=O)NC(=O)C3=CC=C2	XJHABGPPCLHLLV-UHFFFAOYSA-N	No	1.7	197.048	0
475348	5-bromo-2-hexyl-6-(hexylamino)benzo[de]isoquinoline-1,3-dione			C24H31BrN2O2	CCCCCCNC1=C(C=C2C3=C1C=CC=C3C(=O)N(C2=O)CCCCCC)Br	XUCDIUDKXDRUEC-UHFFFAOYSA-N	No	7.5	458.157	0
129720625	aminotriazole azide			C2H3N7	C1=C(N=NN1N)N=[N+]=[N-]	RVZNXDUMNNRARN-UHFFFAOYSA-N	No	0.7	125.045	0
21038434	SCHEMBL6083435			C24H40O4	CCCCC(C)CC(C=CC1C(CC2C1CC(=C2)CCCCC(=O)OC)O)O	NTQOAURYZKLASL-RLVKZKJBSA-N	No	4.7	392.293	0
5282251	128-42-7	C13706		C14H10N2O10S2	C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O	UETHPMGVZHBAFB-OWOJBTEDSA-N	No	1.3	429.978	0
14184	Methadone hydrochloride	D02102		C21H28ClNO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl	FJQXCDYVZAHXNS-UHFFFAOYSA-N	Yes	NA	345.186	0
62884	Bupropion hydrochloride	D00817		C13H19Cl2NO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C.Cl	HEYVINCGKDONRU-UHFFFAOYSA-N	Yes	NA	275.084	0
64655	Aluminum phosphate	D02862		AlO4P	[O-]P(=O)([O-])[O-].[Al+3]	ILRRQNADMUWWFW-UHFFFAOYSA-K	Yes	NA	121.935	0
65374	AZTMP			C10H14N5O7P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-]	OIFWQOKDSPDILA-XLPZGREQSA-N	No	-1	347.063	0
455742	AZTDP			C10H15N5O10P2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]	QOYVAFWJURKBJG-XLPZGREQSA-N	No	-2.1	427.029	0
9830519	Cefoselis sulfate	D02232		C19H24N8O10S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)O.OS(=O)(=O)O	LZOLCSVRFKCSEM-ZQCAECPKSA-N	Yes	NA	620.078	0
40111	Aminosteroid			C19H32ClNO2	CC12CCC3C(C1CCC2=O)CCC4C3(CC(C(C4)[NH3+])O)C.[Cl-]	NDDAQHROMJDMKS-XFYXLWKMSA-N	Yes	NA	341.212	0
168365	diazanide			H3N2-	N[NH-]	XPXMKIXDFWLRAA-UHFFFAOYSA-N	No	-1.5	31.03	-1
3658056	Myxothiazol			C25H33N3O3S2	CC(C)C=CC=CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)N)OC)OC	XKTFQMCPGMTBMD-UHFFFAOYSA-N	No	4.8	487.196	0
6437357	Myxothiazol			C25H33N3O3S2	CC(C)C=CC=CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)N)OC)OC	XKTFQMCPGMTBMD-YCSHSZEBSA-N	No	4.8	487.196	0
3084023	1-Salicylate glucuronide		HMDB0010313	C13H14O9	C1=CC=C(C(=C1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	JSCWDKKMLIQCMR-CDHFTJPESA-N	No	-0.5	314.064	0
15558498	AFLATOXIN M1	C16756	HMDB0030479	C17H12O7	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O	MJBWDEQAUQTVKK-IAGOWNOFSA-N	No	0.5	328.058	0
6760	Skimmianine	C10740		C14H13NO4	COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC	SLSIBLKBHNKZTB-UHFFFAOYSA-N	No	2.8	259.084	0
5205	Setiptiline	D08511		C19H19N	CN1CCC2=C(C1)C3=CC=CC=C3CC4=CC=CC=C24	GVPIXRLYKVFFMK-UHFFFAOYSA-N	No	3.3	261.152	0
5282470	setiptiline maleate	D02034		C23H23NO4	CN1CCC2=C(C1)C3=CC=CC=C3CC4=CC=CC=C24.C(=CC(=O)O)C(=O)O	AVPIBVPBCWBXIU-BTJKTKAUSA-N	Yes	NA	377.163	0
5366415	Metam-sodium	C18424		C2H4NNaS2	CNC(=S)[S-].[Na+]	AFCCDDWKHLHPDF-UHFFFAOYSA-M	Yes	NA	128.968	0
11645	Dimethylmercury			C2H6Hg	C[Hg]C	ATZBPOVXVPIOMR-UHFFFAOYSA-N	No	NA	232.018	0
135408751	Salicylaldoxime			C7H7NO2	C1=CC=C(C(=C1)C=NO)O	ORIHZIZPTZTNCU-VMPITWQZSA-N	No	1.5	137.048	0
253902	methyl pyrimidine-5-carboxylate			C6H6N2O2	COC(=O)C1=CN=CN=C1	XMVNUAHPLDBEJH-UHFFFAOYSA-N	No	0	138.043	0
22114717	hexane water			C6H16O	CCCCCC.O	JYVHOGDBFNJNMR-UHFFFAOYSA-N	Yes	NA	104.12	0
6440895	Antibiotic 1233A			C18H28O5	CC(CCCCC1C(C(=O)O1)CO)CC(=CC(=CC(=O)O)C)C	ODCZJZWSXPVLAW-KXCGKLMDSA-N	No	4.6	324.194	0
520108	2-Acetylthiazole		HMDB0032964	C5H5NOS	CC(=O)C1=NC=CS1	MOMFXATYAINJML-UHFFFAOYSA-N	No	1	127.009	0
641349	1,2,3-propanetriol, 2-acetate			C5H10O4	CC(=O)OC(CO)CO	QPCIUXWQCCFLCI-UHFFFAOYSA-N	No	-1.2	134.058	0
57440085	Aluminum Chromium			AlCr	[Al].[Cr]	QQHSIRTYSFLSRM-UHFFFAOYSA-N	Yes	NA	78.922	0
6436153	Oxeclosporin			C64H115N11O14	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)COCCO)C)CC(C)C)C)C(C)C)CC(C)C)C)C	XZDDMPMZGYEESG-VNHFGJPGSA-N	No	6.3	1261.862	0
10606	Pyranocoumarin			C20H18O4	CC1(CC(C2=C(O1)C3=CC=CC=C3OC2=O)C4=CC=CC=C4)OC	ZGFASEKBKWVCGP-UHFFFAOYSA-N	No	3.7	322.121	0
5281033	pyrantel pamoate	"C07389;D00486"		C34H30N2O6S	CN1CCCN=C1C=CC2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	AQXXZDYPVDOQEE-MXDQRGINSA-N	Yes	NA	594.182	0
54686261	1,1'-methylene-bis-(2-hydroxy-3-naphthoate)			C23H14O6-2	C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])[O-])C(=O)O	WLJNZVDCPSBLRP-UHFFFAOYSA-L	No	7.1	386.079	-2
6442326	ST-899			C22H29BrClNO6	CC(C)CC(=O)OC(CC(=O)OCC=C1C2=C(C=CC(=C2)Cl)C(=O)O1)C[N+](C)(C)C.[Br-]	PHQDKXWPTYPXJJ-XDCMQMGXSA-M	Yes	NA	517.087	0
107750	Bonnecor			C21H26ClN3O3	CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CN(C)C)C=C1.Cl	XJWABFCDXKZWPV-UHFFFAOYSA-N	Yes	NA	403.166	0
16132280	Cobrotoxin			C277H443N97O98S8	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)CNC(=O)C(CS)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CS)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CS)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C7CCCN7C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC8=CN=CN8)NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)N	BVGLZNQZEYAYBJ-QWZQWHGGSA-N	No	-50.6	6954.05	0
94230	2382-79-8			C13H15N3O2	CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N	HNGIZKAMDMBRKJ-LBPRGKRZSA-N	No	0.4	245.116	0
23666457	Sodium D-lactate			C3H5NaO3	CC(C(=O)[O-])O.[Na+]	NGSFWBMYFKHRBD-HSHFZTNMSA-M	Yes	NA	112.014	0
23664767	Sodium L-lactate			C3H5NaO3	CC(C(=O)[O-])O.[Na+]	NGSFWBMYFKHRBD-DKWTVANSSA-M	Yes	NA	112.014	0
101525	Primisulfuron-methyl			C15H12F4N4O7S	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F	ZTYVMAQSHCZXLF-UHFFFAOYSA-N	No	3.6	468.036	0
11756398	SMA-7			C26H44F2NO5P	CCCCCCCCCCCCCCCC(=O)NC(CC(F)(F)P(=O)(O)O)C(C1=CC=CC=C1)O	KQPGDBVGEXAZAW-NOZRDPDXSA-N	No	7.1	519.293	0
3077	Dimaprit	C17930		C6H15N3S	CN(C)CCCSC(=N)N	OLHQOJYVQUNWPL-UHFFFAOYSA-N	No	0.6	161.099	0
46739107	1072945-58-4			C9H10FNO4	CCOC1=C(C(=C(C=C1)[N+](=O)[O-])OC)F	YCZOCLPRDIJFAL-UHFFFAOYSA-N	No	2.2	215.059	0
56777120	959583-04-1			C20H23NO4	CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC3=CC=CC=C3C=C2	KIPDUNKQDUZDQD-SJORKVTESA-N	No	3.4	341.163	0
100954828	New Red			C18H12N3Na3O11S3	CC(=NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2[O-])N=NC3=CC=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)O)[O-].[Na+].[Na+].[Na+]	PZAILUSNQOUEQZ-UHFFFAOYSA-K	Yes	NA	610.933	0
25229593	To-Pro-3			C26H31I2N3S	CN1C2=CC=CC=C2SC1=CC=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]	QHNORJFCVHUPNH-UHFFFAOYSA-L	Yes	NA	671.033	0
108147	Senktide			C40H55N7O11S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O	HMHYXLVEFVGOPM-QKUYTOGTSA-N	No	1.1	841.368	0
16132372	Human CGRP			C163H269N51O49S2	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CN=CN4)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(C)N	DNKYDHSONDSTNJ-XJVRLEFXSA-N	No	-15.7	3789.96	0
102602220	NOR 4			C14H18N4O4	CCON=C(CNC(=O)C1=CN=CC=C1)C=CC(C)[N+](=O)[O-]	BSMGQVOYPQZEOC-LZCBAFEFSA-N	No	1.5	306.133	0
133038	Fluorocarazolol			C18H21FN2O2	CC(CF)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O	QHLGXPUIUKSADT-UHFFFAOYSA-N	No	3.6	316.159	0
5360523	Chlorine atom			Cl	[Cl]	ZAMOUSCENKQFHK-UHFFFAOYSA-N	No	0.8	34.969	0
12765	4-Methoxybenzenethiol			C7H8OS	COC1=CC=C(C=C1)S	NIFAOMSJMGEFTQ-UHFFFAOYSA-N	No	2.3	140.03	0
125541	N-(3-Aminobenzoyloxy)succinimide			C11H10N2O4	C1CC(=O)N(C1=O)OC(=O)C2=CC(=CC=C2)N	AGEJVFYFQFFGCG-UHFFFAOYSA-N	No	0.2	234.064	0
10314080	12S-HETrE		HMDB0062747	C20H34O3	CCCCCC=CCC(C=CC=CCCCCCCC(=O)O)O	YYIXZLMPKIFFGQ-ONNNWOQGSA-N	No	5.9	322.251	0
54236448	SCHEMBL868779			C20H34O3	CCCCCCCCC(CCCCC=CC=CC=CC(=O)O)O	QMXKMPPGXZEKTP-LJQANCHMSA-N	No	6.4	322.251	0
3035740	Clausine D			C18H17NO2	CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C=O)O)C	PNBKXALRNLUCJB-UHFFFAOYSA-N	No	4.4	279.126	0
71497	Dicolinium iodide			C16H34I2N2O2	CC[N+](C)(CC)CCOC(=O)C1CCCC([N+]1(C)C)C.[I-].[I-]	UHMKISIRZFDJRU-UHFFFAOYSA-L	Yes	NA	540.071	0
105104	U-69593			C22H32N2O2	CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=CC=CC=C4	PGZRDDYTKFZSFR-ONTIZHBOSA-N	No	3	356.246	0
150980	CHEMBL42842			C18H27N	CC1CCCN(C1)C2(CCCCC2)C3=CC=CC=C3	IEOJHRAIYGJUBG-UHFFFAOYSA-N	No	4.1	257.214	0
1235	N-Allylnormetazocine			C17H23NO	CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O	LGQCVMYAEFTEFN-UHFFFAOYSA-N	No	2.5	257.178	0
66270	Dioxadrol			C20H23NO2	C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4	HGKAMARNFGKMLC-UHFFFAOYSA-N	No	3.4	309.173	0
3034023	Dexoxadrol			C20H23NO2	C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4	HGKAMARNFGKMLC-RBUKOAKNSA-N	No	3.4	309.173	0
14208378	LEVOXADROL			C20H23NO2	C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4	HGKAMARNFGKMLC-MOPGFXCFSA-N	No	3.4	309.173	0
3034285	Azoxystrobin	C18558		C22H17N3O5	COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC	WFDXOXNFNRHQEC-GHRIWEEISA-N	No	3.7	403.117	0
134826340	H-Phe-Trp-Tyr-Cys-Phe-Trp-Tyr-Lys-Phe-Trp-Tyr-Lys-OH			C102H115N17O16S	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CS)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)NC(CCCCN)C(=O)NC(CC9=CC=CC=C9)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)O)N	QFSFBBCCRHUKQG-RIEFTLMRSA-N	No	7.3	1866.846	0
114947	2-Amino-4-chloro-3-hydroxybenzoic acid			C7H6ClNO3	C1=CC(=C(C(=C1C(=O)O)N)O)Cl	VWEPFJPQZFIOAU-UHFFFAOYSA-N	No	1.6	187.004	0
65259	17808-21-8		HMDB0033557	C11H11ClN2O2	C1=CC2=C(C=C1Cl)NC=C2CC(C(=O)O)N	FICLVQOYKYBXFN-UHFFFAOYSA-N	No	-0.3	238.051	0
181611	(4s,7r)-7-(Heptanoyloxy)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-3,5,9-Trioxa-4-Phosphahexadecan-1-Aminium 4-Oxide			C22H45NO8P+	CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC	RBFSPQDASPEAID-HXUWFJFHSA-O	No	3.8	482.288	1
12699875	N-(trifluoromethyl)aniline			C7H6F3N	C1=CC=C(C=C1)NC(F)(F)F	SLFVYFOEHHLHDW-UHFFFAOYSA-N	No	2.9	161.045	0
3262	Ovasterol-beta			C25H28O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	UYIFTLBWAOGQBI-UHFFFAOYSA-N	No	4.5	376.204	0
157039	p-O-Desmethyl Verapamil			C26H36N2O4	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)O)OC)(C#N)C2=CC(=C(C=C2)OC)OC	CAAKRPRWCVWYAO-UHFFFAOYSA-N	No	3.5	440.268	0
2020	actinonin			C19H35N3O5	CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO	XJLATMLVMSFZBN-UHFFFAOYSA-N	No	1.5	385.258	0
440141	adenosine-2'-5'-diphosphate	C03850		C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O	AEOBEOJCBAYXBA-KQYNXXCUSA-N	No	-4.6	427.029	0
6466	GIBBERELLIC ACID			C19H22O6	CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O	IXORZMNAPKEEDV-OBDJNFEBSA-N	No	0.2	346.142	0
37396	PROPYLBENZILYLCHOLINE MUSTARD			C21H26ClNO3	CCCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)CCCl	ADUIJCCNUGTGDH-UHFFFAOYSA-N	No	4.2	375.16	0
8153	DODECANE-TRIMETHYLAMINE			C15H34N+	CCCCCCCCCCCC[N+](C)(C)C	VICYBMUVWHJEFT-UHFFFAOYSA-N	No	5.9	228.269	1
129652103	creatinine lactate			C7H11N3O4	CC(C(=O)OC1C(=O)N=C(N1C)N)O	UGYSVGODSJUOFI-UHFFFAOYSA-N	No	-1.4	201.075	0
7731	4-Methylanisole		HMDB0032076	C8H10O	CC1=CC=C(C=C1)OC	CHLICZRVGGXEOD-UHFFFAOYSA-N	No	2.7	122.073	0
455319	Ara-C triphosphate			C9H18N3O14P3	C1=CN(C(=O)NC1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	GUHXSYLPROPIDM-RYXNKOGWSA-N	No	-8.9	485	0
53960	V 318			C16H25ClN2O	CC1CCCC[NH+]1CC(=O)NC2=C(C=CC=C2C)C.[Cl-]	HZJNAEHULAEVBV-UHFFFAOYSA-N	Yes	NA	296.166	0
66590144	bromo-deoxyuridine			C9H11BrN2O5	C1C(C(OC1(N2C=CC(=O)NC2=O)Br)CO)O	BICGOULMPJLRQV-MYINAIGISA-N	No	-0.7	305.985	0
11029	MAGNESIUM CARBONATE	C12893		CMgO3	C(=O)([O-])[O-].[Mg+2]	ZLNQQNXFFQJAID-UHFFFAOYSA-L	Yes	NA	83.97	0
6406	ACETONE CYANOHYDRIN	C02659	HMDB0060427	C4H7NO	CC(C)(C#N)O	MWFMGBPGAXYFAR-UHFFFAOYSA-N	No	-0.1	85.053	0
5364495	(Z)-Hexadec-11-enal			C16H30O	CCCCC=CCCCCCCCCCC=O	AMTITFMUKRZZEE-WAYWQWQTSA-N	No	6.1	238.23	0
8663	2-NAPHTHOL	C11713	HMDB0012322	C10H8O	C1=CC=C2C=C(C=CC2=C1)O	JWAZRIHNYRIHIV-UHFFFAOYSA-N	No	2.7	144.058	0
7303	Ethylene carbonate	C20363		C3H4O3	C1COC(=O)O1	KMTRUDSVKNLOMY-UHFFFAOYSA-N	No	0.3	88.016	0
5898	Adrenochrome		HMDB0012884	C9H9NO3	CN1CC(C2=CC(=O)C(=O)C=C21)O	RPHLQSHHTJORHI-UHFFFAOYSA-N	No	-1.3	179.058	0
78866	5191-97-9			C10H18N2O7	C(CC(C(=O)O)N)CN.C(CC(=O)O)C(=O)C(=O)O	SLPUVFBNQHVEEU-WCCKRBBISA-N	Yes	NA	278.111	0
46725	IN 292			C17H30Br2N2	CC[N+]1(CCC2=CC=CC=C2C1)CCC[N+](C)(C)C.[Br-].[Br-]	LILHXRHKCXDQGU-UHFFFAOYSA-L	Yes	NA	422.076	0
6508718	Di-8-ANEPPS			C36H52N2O3S	CCCCCCCCN(CCCCCCCC)C1=CC2=C(C=C1)C=C(C=C2)C=CC3=CC=[N+](C=C3)CCCS(=O)(=O)[O-]	IXFSUSNUALIXLU-UHFFFAOYSA-N	No	10.6	592.37	0
123708	Fructosyllysine			C12H24N2O7	C(CCNCC(=O)C(C(C(CO)O)O)O)CC(C(=O)O)N	BFSYFTQDGRDJNV-QCNRFFRDSA-N	No	-5.5	308.158	0
3080627	3-Deoxyfructose		HMDB0005876	C6H12O5	C(C(C(CO)O)O)C(=O)CO	OXFWZSUJNURRMW-NTSWFWBYSA-N	No	-2.7	164.068	0
71355	Lecimibide	D03735		C34H40F2N4OS	CCCCCCCN(CCCCCSC1=NC(=C(N1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)F)F	TVXOXGBTADZYCZ-UHFFFAOYSA-N	No	9.3	590.289	0
6432633	propylidene			C3H6	CC[CH]	OSFBJERFMQCEQY-UHFFFAOYSA-N	No	1.8	42.047	0
5289234	Pyoverdin			C55H85N17O22	CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(=O)O)O)O)C(C)O)O	IXTLVPXCZJJUQB-VYJQSIGYSA-N	No	-9.3	1335.606	0
443588	Pyochelin	C12037		C14H16N2O3S2	CN1C(CSC1C2CSC(=N2)C3=CC=CC=C3O)C(=O)O	NYBZAGXTZXPYND-GDVCOKDOSA-N	No	-0.3	324.06	0
3739	IODIPAMIDE	D01774	HMDB0015581	C20H14I6N2O6	C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I	FFINMCNLQNTKLU-UHFFFAOYSA-N	No	5.5	1139.512	0
636408	IODIPAMIDE MEGLUMINE	D01916		C34H48I6N4O16	CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I	DGIAUNUPXILTJW-VRWDCWMNSA-N	Yes	NA	1529.733	0
455672	Gly-Pro-Gly-Arg-Ala-Phe			C27H41N9O7	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C2CCCN2C(=O)CN	BRENMGSWNOZDLU-LEAZDLGRSA-N	No	-4.4	603.313	0
125053	Trehalose 6,6'-dicorynomycolate			C76H146O15	CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)COC(=O)C(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O	LFRXCNXVZHVRSE-QEUVOCHDSA-N	No	24.9	1299.066	0
27901	Thenalidine	D07194		C17H22N2S	CN1CCC(CC1)N(CC2=CC=CS2)C3=CC=CC=C3	KLOHYVOVXOUKQI-UHFFFAOYSA-N	No	3.8	286.15	0
5460932	2-amino-3-imidazol-1-id-4-ylpropanoate			C6H7N3O2-2	C1=C(N=C[N-]1)CC(C(=O)[O-])N	TWRZMXZXJKNOLO-UHFFFAOYSA-L	No	-2	153.054	-2
9035	UNII-9WSS9AT4GL			C10H20N3PS	C1CCCN(CC1)P(=S)(N2CC2)N3CC3	IAQOECAZMQEZLI-UHFFFAOYSA-N	No	2.5	245.112	0
12904	AT 346			C13H14Cl2N2O2	C1=CC2=C(C=C1N(CCCl)CCCl)C=C(N2)C(=O)O	OYPDCLOVHXBMAY-UHFFFAOYSA-N	No	3.6	300.043	0
6439546	N-4-Methoxyphenylretinamide			C27H35NO2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)OC)C)C	DBQHWMPFMCOGIW-GLKGMVBCSA-N	No	7.6	405.267	0
16179407	Natriuretic peptide, C-type			C93H157N27O28S3	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)CC(C)C)CCCCN)CC(C)C)CC2=CC=CC=C2)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)CN)C(=O)O)CC(C)C)CO)CCSC)CO	UHSBKBYWHCBDCJ-DYGWFTAGSA-N	No	-8.7	2197.089	0
17756656	Thienam			C28H43N5O9S2	CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C	NCCJWSXETVVUHK-ZYSAIPPVSA-N	Yes	NA	657.25	0
91429	Quinine dihydrochloride			C20H26Cl2N2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl.Cl	NNKXWRRDHYTHFP-HZQSTTLBSA-N	Yes	NA	396.137	0
114743	Desmethylsertraline			C16H15Cl2N	C1CC(C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl)N	SRPXSILJHWNFMK-ZBEGNZNMSA-N	No	4.3	291.058	0
60749	GEMCITABINE HYDROCHLORIDE	D01155		C9H12ClF2N3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F.Cl	OKKDEIYWILRZIA-OSZBKLCCSA-N	Yes	NA	299.048	0
65947	Prulifloxacin			C21H20FN3O6S	CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCN(CC4)CC5=C(OC(=O)O5)C	PWNMXPDKBYZCOO-UHFFFAOYSA-N	No	1	461.106	0
541	4-nitrobenzaldehyde			C7H5NO3	C1=CC(=CC=C1C=O)[N+](=O)[O-]	BXRFQSNOROATLV-UHFFFAOYSA-N	No	1.6	151.027	0
150790	4-Nitrosobenzoic acid			C7H5NO3	C1=CC(=CC=C1C(=O)O)N=O	CYTWMXYLKADNKE-UHFFFAOYSA-N	No	1	151.027	0
69275	4-Nitrobenzyl alcohol			C7H7NO3	C1=CC(=CC=C1CO)[N+](=O)[O-]	JKTYGPATCNUWKN-UHFFFAOYSA-N	No	1.3	153.043	0
95888	4-(Hydroxyamino)benzoic acid			C7H7NO3	C1=CC(=CC=C1C(=O)O)NO	ZIJKJLVJUJMAOP-UHFFFAOYSA-N	No	1.7	153.043	0
5311003	alpha-Neoendorphin			C60H89N15O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)N	KZTDMJBCZSGHOG-XJIZABAQSA-N	No	-2.1	1227.676	0
100039	Clofop-isobutyl			C19H21ClO4	CC(C)COC(=O)C(C)OC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl	XNBRPBFBBCFVEH-UHFFFAOYSA-N	No	5.7	348.113	0
160788	Dihydrosterculic acid			C19H36O2	CCCCCCCCC1CC1CCCCCCCC(=O)O	PDXZQLDUVAKMBQ-UHFFFAOYSA-N	No	7.2	296.272	0
2724258	Brij-35			C58H118O24	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	IEQAICDLOKRSRL-UHFFFAOYSA-N	No	1.8	1198.801	0
168785	Pentafluoropropanol			C3H3F5O	C(C(C(O)(F)F)(F)F)F	COWKRCCNQSQUGJ-UHFFFAOYSA-N	No	1.3	150.01	0
5311398	Rapacuronium bromide	D05703		C37H61BrN2O4	CCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-]	LVQTUXZKLGXYIU-GWSNJHLMSA-M	Yes	NA	676.381	0
20353	vitamin e succinate	D08612		C33H54O5	CC1=C2C(=C(C(=C1C)OC(=O)CCC(=O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	IELOKBJPULMYRW-NJQVLOCASA-N	No	10.2	530.397	0
11849103	UNII-9B7H0SD1GU			C32H55BrN2O3	CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCCCC5)C)C)[N+]6(CCCCC6)C.[Br-]	UPUCOGXSWOPTGS-FMCCZJBLSA-M	Yes	NA	594.34	0
129651275	3-phosphoadenosine			C10H14N5O7P	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N(C=NC2=N)P(=O)(O)O	AGQFLEFSRLZALV-KQYNXXCUSA-N	No	-2.6	347.063	0
16219719	Naloxone methiodide			C20H24INO4	C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC=C.[I-]	ICONPJDAXITIPI-UXYWFNEESA-N	Yes	NA	469.075	0
6437377	Lilly 53857			C27H36N2O7	CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4.C(=CC(=O)O)C(=O)O	DYJVZTAMQYDCLP-VCSAJMHUSA-N	Yes	NA	500.252	0
3039995	Methiothepin mesylate			C21H28N2O3S3	CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)O	CZMDZGZYKOGLJY-UHFFFAOYSA-N	Yes	NA	452.126	0
170617	DOI hydrochloride			C11H17ClINO2	CC(CC1=CC(=C(C=C1OC)I)OC)N.Cl	QVFDMWGKHUFODK-UHFFFAOYSA-N	Yes	NA	356.999	0
135484986	7-(2-Hydroxyethyl)guanine			C7H9N5O2	C1=NC2=C(N1CCO)C(=O)NC(=N2)N	OCAWYYAMQRJCOY-UHFFFAOYSA-N	No	-1.9	195.076	0
637599	D-Citrulline			C6H13N3O3	C(CC(C(=O)O)N)CNC(=O)N	RHGKLRLOHDJJDR-SCSAIBSYSA-N	No	-4.3	175.096	0
132971	Abiraterone			C24H31NO	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4C5=CN=CC=C5)C)O	GZOSMCIZMLWJML-VJLLXTKPSA-N	No	4.6	349.241	0
9821849	Abiraterone acetate	D09701		C26H33NO2	CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4C5=CN=CC=C5)C)C	UVIQSJCZCSLXRZ-UBUQANBQSA-N	No	5.2	391.251	0
129630244	proline glutamate			C10H16N2O6	C1CC(NC1)C(=O)OOC(=O)C(CCC(=O)O)N	BICBIPVJNCXKMY-ULUSZKPHSA-N	No	-3	260.101	0
196453	Somatostatin, octapeptide-trp(8)-			C54H68N10O10S2	CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CS)N)O	CDMVTQHQSAPTJJ-OCZUONHDSA-N	No	0.7	1080.456	0
108227	948-71-0			C10H7N3OS	C1=CC2=C(C=C1O)NC(=N2)C3=CSC=N3	VNENJHUOPQAPAT-UHFFFAOYSA-N	No	2.1	217.031	0
6436134	Arteflene	D02989		C19H18F6O3	CC1C2CC(CC1=O)C(OO2)(C)C=CC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F	LRTRTVPZZJAADL-DAHZFVMQSA-N	No	4.7	408.116	0
6443428	Yingzhaosu A			C15H26O4	CC1CCC2CC1OOC2(C)C=CC(C(C)(C)O)O	CWGVNUWQWUADFX-IJOGBMPNSA-N	No	1.7	270.183	0
22026440	styrene toluene			C15H16	CC1=CC=CC=C1.C=CC1=CC=CC=C1	QFGALIZFMJDZQJ-UHFFFAOYSA-N	Yes	NA	196.125	0
21880519	acetone hexane			C9H20O	CCCCCC.CC(=O)C	KDCIHNCMPUBDKT-UHFFFAOYSA-N	Yes	NA	144.151	0
83898	Cevimeline	D07667	"HMDB0061079;HMDB0061081"	C10H17NOS	CC1OC2(CN3CCC2CC3)CS1	WUTYZMFRCNBCHQ-PSASIEDQSA-N	No	1.5	199.103	0
129669674	sodium potassium chloride carbon			CCl6KNa	C(Cl)(Cl)(Cl)Cl.[Na+].[Cl-].[Cl-].[K+]	WTHXVGIULKXKBG-UHFFFAOYSA-L	Yes	NA	285.764	0
129711990	potassium chloride carbon			CCl5K	C(Cl)(Cl)(Cl)Cl.[Cl-].[K+]	LLDWEWLCEFZFIC-UHFFFAOYSA-M	Yes	NA	227.805	0
11998575	Palomid 529			C24H22O6	CC(C1=CC2=C(C=C1)C3=CC(=C(C=C3OC2=O)OCC4=CC=C(C=C4)OC)OC)O	YEAHTLOYHVWAKW-UHFFFAOYSA-N	No	4	406.142	0
74162	Diisopropylphosphate	C03113		C6H15O4P	CC(C)OP(=O)(O)OC(C)C	WZPMZMCZAGFKOC-UHFFFAOYSA-N	No	0.1	182.071	0
9852801	Cyklabil			C44H60O5	CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C.CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	WFHDOIKSUKQTLH-IBXXTFBESA-N	Yes	NA	668.444	0
151243	L-Tyrosine amide			C9H12N2O2	C1=CC(=CC=C1CC(C(=O)N)N)O	PQFMNVGMJJMLAE-QMMMGPOBSA-N	No	-0.6	180.09	0
198548	Cadmium-thionein			C18H28CdN6O4S2	C[N+](C)(C)C(CC1=CN=C(N1)[S-])C(=O)[O-].C[N+](C)(C)C(CC1=CN=C(N1)[S-])C(=O)[O-].[Cd+2]	GRCOEYOEKVLFHW-UHFFFAOYSA-L	Yes	NA	570.065	0
18976964	glutamic acid histidine			C11H18N4O6	C1=C(NC=N1)CC(C(=O)O)N.C(CC(=O)O)C(C(=O)O)N	SJHOBWUQRVIODN-UHFFFAOYSA-N	Yes	NA	302.123	0
13359	Ethyl L-cysteinate			C5H11NO2S	CCOC(=O)C(CS)N	YVKSGVDJQXLXDV-BYPYZUCNSA-N	No	-0.1	149.051	0
159461	13027-33-3			C27H46O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)C4(C3(CCC(C4)O)C)O)C	SJZZRXMQSAXCFD-ZCBMJONGSA-N	No	7	418.345	0
3627	Homochlorcyclizine	D08041	HMDB0240243	C19H23ClN2	CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	WEUCDJCFJHYFRL-UHFFFAOYSA-N	No	4.2	314.155	0
32313	homochlorcyclizine hydrochloride			C19H24Cl2N2	C[NH+]1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.[Cl-]	BDIJPBVLZALCFW-UHFFFAOYSA-N	Yes	NA	350.132	0
300	chloroacetic acid	"C06755;D07677"	HMDB0031331	C2H3ClO2	C(C(=O)O)Cl	FOCAUTSVDIKZOP-UHFFFAOYSA-N	No	0.2	93.982	0
129705435	alpha-fluoro-methylhistidine			C7H10FN3O2	CNC(CC1=CN=CN1)(C(=O)O)F	GLFRYSKFBOPMRN-ZETCQYMHSA-N	No	-2.5	187.076	0
18140	Estracyt			C23H31Cl2NO3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	FRPJXPJMRWBBIH-UHFFFAOYSA-N	No	4	439.168	0
119351	2,5-diamino-6-fluorohexanoic acid			C6H13FN2O2	C(CC(C(=O)O)N)C(CF)N	PRNUWRQQLDXHRZ-UHFFFAOYSA-N	No	-3.2	164.096	0
76521	3085-79-8			C13H30IN	CCCC[N+](C)(CCCC)CCCC.[I-]	DXJLCRNXYNRGRA-UHFFFAOYSA-M	Yes	NA	327.142	0
71705	Org 6368			C33H58Br2N2O3	CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5O)[N+]6(CCCCC6)C)C.[Br-].[Br-]	SUKULMJPMHYWKC-ASCUVKKQSA-L	Yes	NA	690.279	0
18804	Norpropoxyphene		HMDB0041962	C21H27NO2	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC	IKACRWYHQXOSGM-UHFFFAOYSA-N	No	3.7	325.204	0
16132375	Helospectin I			C183H293N47O59	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC7=CN=CN7)N	HTMVMVKJOPFRMK-OYZAELBCSA-N	No	-20.5	4094.141	0
16132369	Helodermin			C176H285N47O49	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC7=CN=CN7)N	SSAAJZQUEUTACT-MDBKHZGBSA-N	No	-9.7	3842.129	0
15107	N-(1-Naphthyl)ethylenediamine			C12H14N2	C1=CC=C2C(=C1)C=CC=C2NCCN	NULAJYZBOLVQPQ-UHFFFAOYSA-N	No	1.9	186.116	0
94442	33008-06-9			C12H15N3O2S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NN	KPQYDVAFRDWIBW-UHFFFAOYSA-N	No	1.7	265.088	0
6398762	trans-Ceftibuten			C15H14N4O6S2	C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O	UNJFKXSSGBWRBZ-VTSZRNMSSA-N	No	-0.3	410.035	0
11138284	3-(Benzylamino)-3-methylbutanoic Acid			C12H17NO2	CC(C)(CC(=O)O)NCC1=CC=CC=C1	DHXNGBMVPJHMBV-UHFFFAOYSA-N	No	-0.9	207.126	0
56841018	Zinc aspartate			C8H12N2O8Zn	C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.[Zn+2]	POEVDIARYKIEGF-CEOVSRFSSA-L	Yes	NA	327.989	0
6420022	dosulepin hydrochloride	D01546		C19H22ClNS	CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.Cl	XUPZAARQDNSRJB-CULRIWENSA-N	Yes	NA	331.116	0
56614422	2-tetradecylglycidate			C17H32O3	CCCCCCCCCCCCC(C)OC(=O)C1CO1	VLMGXWFUALFDKF-UHFFFAOYSA-N	No	6.4	284.235	0
16197823	Peforelin			C59H74N18O14	C1CC(N(C1)C(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CN=CN4)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8)C(=O)NCC(=O)N	RTASYRSYWSLWJV-CSYZDTNESA-N	No	-5.3	1258.563	0
101268163	GnRH-1			C37H46N4O	CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)C(C)CNCCC6=CC=CC=N6)C	XGBPRYXTEKIKJY-OQERGNBTSA-N	No	7.1	562.367	0
202064	DID 100			C20H15AsO3S	C1=CC=C(C=C1)OCC(=O)S[As]2C3=CC=CC=C3OC4=CC=CC=C42	CSPRAAXKGFDNKP-UHFFFAOYSA-N	No	NA	409.996	0
23667299	Monensin sodium salt			C36H61NaO11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)[O-])OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C.[Na+]	XOIQMTLWECTKJL-FBZUZRIGSA-M	Yes	NA	692.411	0
6437066	Salannin			C34H44O9	CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C	CJHBVBNPNXOWBA-REXVOHEDSA-N	No	3.9	596.299	0
150315	4-Borono-L-phenylalanine			C9H12BNO4	B(C1=CC=C(C=C1)CC(C(=O)O)N)(O)O	NFIVJOSXJDORSP-QMMMGPOBSA-N	No	NA	209.086	0
72162	Velaresol			C12H14O5	C1=CC(=C(C(=C1)OCCCCC(=O)O)C=O)O	NSUDGNLOXMLAEB-UHFFFAOYSA-N	No	1.8	238.084	0
9827982	oleyl ether			C36H70O	CCCCCCCCC=CCCCCCCCCOCCCCCCCCC=CCCCCCCCC	FFJCNSLCJOQHKM-CLFAGFIQSA-N	No	15.9	518.543	0
6971058	(R)-3-hydroxybutyrate			C4H7O3-	CC(CC(=O)[O-])O	WHBMMWSBFZVSSR-GSVOUGTGSA-M	No	0.1	103.04	-1
65853	Eltoprazine			C12H16N2O2	C1CN(CCN1)C2=C3C(=CC=C2)OCCO3	WVLHGCRWEHCIOT-UHFFFAOYSA-N	No	1.1	220.121	0
5275508	methyl farnesoate	C16503		C16H26O2	CC(=CCCC(=CCCC(=CC(=O)OC)C)C)C	NWKXNIPBVLQYAB-VDQVFBMKSA-N	No	5.3	250.193	0
122013	Sri 63675			C38H63N2O7P	CCCCCCCCCCCCCCCCCCNC(=O)OCC1(CCC(O1)(C)COP(=O)([O-])OCC[N+]2=CC=CC3=CC=CC=C32)C	JANHWNKOVXOFLY-QPPIDDCLSA-N	No	10.3	690.437	0
6437875	nor-3			C8H13N3O4	CCC(=CC(=NO)C(=O)N)C(C)[N+](=O)[O-]	MZAGXDHQGXUDDX-AGLLBGTNSA-N	No	1.5	215.091	0
87833	Glycinexylidide	C16569	HMDB0060679	C10H14N2O	CC1=C(C(=CC=C1)C)NC(=O)CN	IXYVBZOSGGJWCW-UHFFFAOYSA-N	No	0.4	178.111	0
102397113	RsDPLA			C74H136N2O24P2	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OCC2C(C(C(C(O2)OP(=O)(O)O)NC(=O)CC(=O)CCCCCCCCCCC)OC(=O)CC(CCCCCCC)O)O)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCC)O)OC(=O)CCCCCC=CCCCCCC	YZTDLNWTOMVTAF-INOJPTEDSA-N	No	15.5	1498.896	0
84020	14-Hydroxyclarithromycin		HMDB0061019	C38H69NO14	CC1CC(C(C(O1)OC2C(C(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)OC)C)C)O)(C)O)C(C)O)C)OC3CC(C(C(O3)C)O)(C)OC)C)O)N(C)C	BLPFDXNVUDZBII-KNPZYKNQSA-N	No	2.6	763.472	0
439468	inositol 1,3,4,5,6-pentakisphosphate	"C01284;C15990"	HMDB0003529	C6H17O21P5	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O	CTPQAXVNYGZUAJ-UYSNGIAKSA-N	No	-9.2	579.895	0
25476	Angiotensinum II [INN-Latin]			C50H71N13O12	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	CZGUSIXMZVURDU-UHFFFAOYSA-N	No	-1.7	1045.535	0
5486814	neuromedin C			C50H73N17O11S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC(=O)N)NC(=O)CN	RWBLWXCGQLZKLK-USVTTYPOSA-N	No	-1.8	1119.54	0
102731	4-Methylpropranolol			C17H23NO2	CC1=CC=C(C2=CC=CC=C12)OCC(CNC(C)C)O	INIIAIIRDKMVMR-UHFFFAOYSA-N	No	3.3	273.173	0
13783809	toxin t-2			C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-YMBFFLTGSA-N	No	0.9	466.22	0
22788210	Zinc methionine			C10H20N2O4S2Zn	CSCCC(C(=O)[O-])N.CSCCC(C(=O)[O-])N.[Zn+2]	CNMFGFBWPBBGKX-SCGRZTRASA-L	Yes	NA	360.016	0
16132353	Somatorelin			C215H358N72O66S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	JAHCMOSSKRAPEL-IBFVROBCSA-N	No	-27.2	5038.666	0
91558	Quinine HCl			C20H25ClN2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl	LBSFSRMTJJPTCW-DSXUQNDKSA-N	Yes	NA	360.16	0
13543	N-(HYDROXYMETHYL)ACRYLAMIDE	C19456		C4H7NO2	C=CC(=O)NCO	CNCOEDDPFOAUMB-UHFFFAOYSA-N	No	-0.5	101.048	0
5281800	Acteoside	C10501		C29H36O15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O	FBSKJMQYURKNSU-ZLSOWSIRSA-N	No	-0.5	624.205	0
354009	Verbascoside			C29H36O15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O	FBSKJMQYURKNSU-UHFFFAOYSA-N	No	-0.5	624.205	0
74981	Didemethylchlorpromazine		"HMDB0061134;HMDB0061160"	C15H15ClN2S	C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)CCCN	ZTQZBABFEUDZFE-UHFFFAOYSA-N	No	4.2	290.064	0
5281878	(E)-Flupenthixol			C23H25F3N2OS	C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	NJMYODHXAKYRHW-BLLMUTORSA-N	No	4.5	434.164	0
33630	PENFLURIDOL	D02630		C28H27ClF5NO	C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	MDLAAYDRRZXJIF-UHFFFAOYSA-N	No	7.3	523.17	0
119119	2',3'-Dideoxycytidine 5'-triphosphate		HMDB0061726	C9H16N3O12P3	C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N	ARLKCWCREKRROD-POYBYMJQSA-N	No	-5.5	450.995	0
255846	Corticosterone 21-acetate	C14675		C23H32O5	CC(=O)OCC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C	WKQCPUMQBMFPLC-ZWFCQKKLSA-N	No	2.5	388.225	0
5393	Temocapril			C23H28N2O5S2	CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3	FIQOFIRCTOWDOW-UHFFFAOYSA-N	No	1	476.144	0
443151	Temocaprilat	C11373	HMDB0061721	C21H24N2O5S2	C1C(SCC(C(=O)N1CC(=O)O)NC(CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3	KZVWEOXAPZXAFB-BQFCYCMXSA-N	No	0.3	448.113	0
6917908	EDATREXATE	D03942		C22H25N7O5	CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	FSIRXIHZBIXHKT-MHTVFEQDSA-N	No	-0.4	467.192	0
54586	10-EdAM			C22H25N7O5	CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	FSIRXIHZBIXHKT-UHFFFAOYSA-N	No	-0.4	467.192	0
105091	Fura-2-am			C34H37N3O14	CC1=CC(=C(C=C1)N(CC(=O)OC)CC(=O)OC)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)OC)N(CC(=O)OC)CC(=O)OC	DZNKOAWEHDKBEP-UHFFFAOYSA-N	No	4.6	711.228	0
133082082	All-bond 2			C39H44NNaO9	CC1=CC=C(C=C1)N(CC(COC(=O)C(=C)C)O)CC(=O)[O-].CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C(=C)C.[Na+]	VJAUIANVVMMDII-UHFFFAOYSA-M	Yes	NA	693.291	0
1858	6-CHLOROMELATONIN			C13H15ClN2O2	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Cl	LUINDDOUWHRIPW-UHFFFAOYSA-N	No	2.2	266.082	0
5282309	N,N-dimethylsphingosine	C13914	HMDB0013645	C20H41NO2	CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O	YRXOQXUDKDCXME-YIVRLKKSSA-N	No	6.3	327.314	0
71961	aspoxicillin	"C13269;D07469"		C21H27N5O7S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C(CC(=O)NC)N)C(=O)O)C	BHELIUBJHYAEDK-OAIUPTLZSA-N	No	-3.4	493.163	0
424361	4-Aminopiperidine			C5H12N2	C1CNCCC1N	BCIIMDOZSUCSEN-UHFFFAOYSA-N	No	-0.6	100.1	0
196877	CHEBI:72717			C8H13N2OS+	CC(=O)CSC1=[N+](C=CN1C)C	VQLITXBUXQZTRP-UHFFFAOYSA-N	No	0.7	185.075	1
11062313	373-57-9			CH4BF3O	B(F)(F)F.CO	JBXYCUKPDAAYAS-UHFFFAOYSA-N	Yes	NA	100.031	0
65280	21312-10-7	"C13061;D01601"	HMDB0013854	C12H13N3O4S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C	GXPIUNZCALHVBA-UHFFFAOYSA-N	No	0.7	295.063	0
122278	chlorodimedone			C8H11ClO2	CC1(CC(=O)C(C(=O)C1)Cl)C	VOBIHUAWDXUCPH-UHFFFAOYSA-N	No	1.5	174.045	0
934	Nickel(2+)	C19609	HMDB0002457	Ni+2	[Ni+2]	VEQPNABPJHWNSG-UHFFFAOYSA-N	No	NA	57.935	2
9870238	CHEMBL404881			C26H22FN3O4S	COC1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)NC(=S)NC(=O)CC4=CC=CC=C4)F	NDECJXFIPXCRJU-UHFFFAOYSA-N	No	5.3	491.132	0
3021729	CI-930			C14H14N4O	CC1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CN=C3	AEZZPAQOEUQNBB-UHFFFAOYSA-N	No	1.2	254.117	0
2753	cilostamide			C20H26N2O3	CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3	UIAYVIIHMORPSJ-UHFFFAOYSA-N	No	2.9	342.194	0
87499909	trioleylglycerol			C57H110O3	CCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(C(CCCCCCCCC=CCCCCCCCC)(CO)O)O	VKFUXPVYODLUCH-IUPFWZBJSA-N	No	23.3	842.845	0
81831	7365-44-8	C05353		C6H15NO6S	C(CS(=O)(=O)O)NC(CO)(CO)CO	JOCBASBOOFNAJA-UHFFFAOYSA-N	No	-5.8	229.062	0
16259	3-Phenylpropylamine			C9H13N	C1=CC=C(C=C1)CCCN	LYUQWQRTDLVQGA-UHFFFAOYSA-N	No	1.8	135.105	0
6438136	YoYo-1			C49H58I4N6O2	CN1C2=CC=CC=C2OC1=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]5=CC=C(C6=CC=CC=C65)C=C7N(C8=CC=CC=C8O7)C.[I-].[I-].[I-].[I-]	GRRMZXFOOGQMFA-UHFFFAOYSA-J	Yes	NA	1270.08	0
492974	Grgesp			C23H39N9O10	C1CC(N(C1)C(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)O	AGOOUZZBQZNYCU-AJNGGQMLSA-N	No	-7.5	601.282	0
93075	4,6-O-Ethylidene-alpha-D-glucose			C8H14O6	CC1OCC2C(O1)C(C(C(O2)O)O)O	VZPBLPQAMPVTFO-NKWOADHPSA-N	No	-1.8	206.079	0
54379308	2-(2,3,4-trihydroxybutyl)-benzo[g]quinoxaline			C16H16N2O3	C1=CC=C2C=C3C(=CC2=C1)N=CC(=N3)CC(C(CO)O)O	UYVCNKANYYHWRW-UHFFFAOYSA-N	No	0.5	284.116	0
69872	2,3-Diaminonaphthalene			C10H10N2	C1=CC=C2C=C(C(=CC2=C1)N)N	XTBLDMQMUSHDEN-UHFFFAOYSA-N	No	1.9	158.084	0
443239	DL-threo-beta-Hydroxyaspartic acid	C11511		C4H7NO5	C(C(C(=O)O)O)(C(=O)O)N	YYLQUHNPNCGKJQ-LWMBPPNESA-N	No	-4.4	149.032	0
107883	Dihydrokainic acid			C10H17NO4	CC(C)C1CNC(C1CC(=O)O)C(=O)O	JQPDCKOQOOQUSC-OOZYFLPDSA-N	No	-1.7	215.116	0
75919	2-(2-Aminoethyl)pyridine			C7H10N2	C1=CC=NC(=C1)CCN	XPQIPUZPSLAZDV-UHFFFAOYSA-N	No	0.1	122.084	0
40341	m-Iodohippuric acid			C9H8INO3	C1=CC(=CC(=C1)I)C(=O)NCC(=O)O	JFJVYCLGHWPODH-UHFFFAOYSA-N	No	1.9	304.955	0
133050	Maleimidoethyl 3-(tri-n-butylstannyl)hippurate			C27H40N2O5Sn	CCCC[Sn](CCCC)(CCCC)C1=CC=CC(=C1)C(=O)NCC(=O)OCCN2C(=O)C=CC2=O	BNEASIWYAZWSLE-UHFFFAOYSA-N	No	NA	592.196	0
78288	Boc-glycine			C7H13NO4	CC(C)(C)OC(=O)NCC(=O)O	VRPJIFMKZZEXLR-UHFFFAOYSA-N	No	0.5	175.084	0
130716	N-Succinimidyl-3-(tri-n-butylstannyl)benzoate			C23H35NO4Sn	CCCC[Sn](CCCC)(CCCC)C1=CC=CC(=C1)C(=O)ON2C(=O)CCC2=O	PZLUHHMIECGGRR-UHFFFAOYSA-N	No	NA	509.159	0
3368302	S-Butylglutathione			C14H25N3O6S	CCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	YGCGHOZSELIPKD-UHFFFAOYSA-N	No	-2.9	363.146	0
10443296	7-methoxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one			C12H12N2O2	COC1=CC2=C(C=C1)N=C3CCCN3C2=O	KICFYWQSRNQHSW-UHFFFAOYSA-N	No	0.9	216.09	0
192316	7-Methoxydeoxyvasicinone			C12H12N2O2	COC1=CC=CC2=C1C(=O)N3CCCC3=N2	GVVYSUNKTNLDTP-UHFFFAOYSA-N	No	0.9	216.09	0
461128	Costatolide			C22H26O5	CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O	NIDRYBLTWYFCFV-PZROIBLQSA-N	No	3.8	370.178	0
65061	Dihydrocostatolide			C22H28O5	CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2C(C(C(O4)C)C)O	YPUTYHJWWMYIGF-PZROIBLQSA-N	No	3.9	372.194	0
14457	FERRIC AMMONIUM CITRATE	D01644		C6H8FeNO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.N.[Fe+3]	FRHBOQMZUOWXQL-UHFFFAOYSA-K	Yes	NA	261.965	0
18171	DIAMMONIUM CITRATE			C6H14N2O7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[NH4+].[NH4+]	YXVFQADLFFNVDS-UHFFFAOYSA-N	Yes	NA	226.08	0
21059	Ethyl maltol	C20362	HMDB0031735	C7H8O3	CCC1=C(C(=O)C=CO1)O	YIKYNHJUKRTCJL-UHFFFAOYSA-N	No	0.8	140.047	0
68130	3-hydroxy-2H-pyran-2-one		HMDB0032994	C5H4O3	C1=COC(=O)C(=C1)O	LIPRKYKMVQPYPG-UHFFFAOYSA-N	No	0.6	112.016	0
162660	4'-Hydroxybupivacaine			C18H28N2O2	CCCCN1CCCCC1C(=O)NC2=C(C=C(C=C2C)O)C	YVPPHAUZYVAQNM-UHFFFAOYSA-N	No	3.1	304.215	0
86749777	methanol perchloric acid			CH5ClO5	CO.OCl(=O)(=O)=O	BRIWSUHNCSSZKC-UHFFFAOYSA-N	Yes	NA	131.983	0
30243	ADP Ribose			C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(C=O)O)O)O)O)O	PWJFNRJRHXWEPT-AOOZFPJJSA-N	No	-6.4	559.072	0
23555	Bromonitrostyrene			C8H6BrNO2	C1=CC=C(C=C1)C=C([N+](=O)[O-])Br	SKDNDVDHYMEGNJ-UHFFFAOYSA-N	No	3	226.958	0
68514	3-Nitrostyrene			C8H7NO2	C=CC1=CC(=CC=C1)[N+](=O)[O-]	SYZVQXIUVGKCBJ-UHFFFAOYSA-N	No	2.3	149.048	0
27812	Gestrinone	D04317	HMDB0002720	C21H24O2	CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(C#C)O	BJJXHLWLUDYTGC-ANULTFPQSA-N	No	2.2	308.178	0
25080282	Triptorelin acetate	D08649		C66H86N18O15	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8.CC(=O)O	HPPONSCISKROOD-OYLNGHKZSA-N	Yes	NA	1370.652	0
114992	Osaterone acetate	"C18375;D11105"		C22H27ClO5	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)OCC34C)Cl)C)OC(=O)C	KKTIOMQDFOYCEN-OFUYBIASSA-N	No	3.4	406.155	0
6437855	55248-15-2			C28H44O3	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	ZGLHBRQAEXKACO-ZUDASBLMSA-N	No	4.9	428.329	0
92200	Thiadiazin	C18628		C12H22N4S4	CC1NC(SC(=S)N1CCN2C(NC(SC2=S)C)C)C	JZFICWYCTCCINF-UHFFFAOYSA-N	No	3.1	350.073	0
64019	B 154			C17H15ClN2O	CCC1=NC2=CC=CC=C2C(=O)N1C3=C(C=C(C=C3)Cl)C	ZKPSVSHNAATLTN-UHFFFAOYSA-N	No	3.6	298.087	0
3051453	D 212			C18H23N3S	CCN(CC)C(C)CN1C2=CC=CC=C2SC3=C1N=CC=C3	JDONXTPPNMVDHF-UHFFFAOYSA-N	No	4.2	313.161	0
91577	Vitamin K1 2,3-epoxide			C31H46O3	CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)C	KUTXFBIHPWIDJQ-UHFFFAOYSA-N	No	10.1	466.345	0
66624196	pyrazolotriazine			C4H3N5	C1=C2C(=NN=N1)C=NN2	RXQZLSRIOOYKLF-UHFFFAOYSA-N	No	-1	121.039	0
660	dihydrocoumarin	C02274	HMDB0036626	C9H8O2	C1CC(=O)OC2=CC=CC=C21	VMUXSMXIQBNMGZ-UHFFFAOYSA-N	No	1.6	148.052	0
599941	4281-39-4			C11H10O2	CC1=C(C(=O)OC2=CC=CC=C12)C	LOSXCMMIKDHEHC-UHFFFAOYSA-N	No	2.2	174.068	0
7092	6-Methylcoumarin		HMDB0032394	C10H8O2	CC1=CC2=C(C=C1)OC(=O)C=C2	FXFYOPQLGGEACP-UHFFFAOYSA-N	No	1.8	160.052	0
44569273	CHEMBL1078314			C150H187N57O103P14	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=C(NC2=O)N)CO)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)O)O	GOMLCFUVZKLQCO-HTLAMOOLSA-N	No	-40	4868.751	0
23690454	Sodium bitartrate			C4H5NaO6	C(C(C(=O)[O-])O)(C(=O)O)O.[Na+]	NKAAEMMYHLFEFN-UHFFFAOYSA-M	Yes	NA	171.998	0
49852424	Gal-alpha1,4Gal-beta1,4-GlcNAc			C20H35NO16	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	QOITYCLKNIWNMP-ZLPWQWAFSA-N	No	-6.9	545.196	0
87836823	glucose 3-hydroxybutyrate			C10H18O8	CCC(C(=O)OC(C(C=O)O)C(C(CO)O)O)O	HIBYJNNRFVMMRN-HFYYSOHNSA-N	No	-2.6	266.1	0
146291	Dezinamide	D03757		C11H11F3N2O2	C1C(CN1C(=O)N)OC2=CC=CC(=C2)C(F)(F)F	LIAILJLSVRAGSM-UHFFFAOYSA-N	No	1.5	260.077	0
82798	Cerium hydroxide (Ce(OH)4), (T-4)-			CeH8O4	O.O.O.O.[Ce]	DPUCLPLBKVSJIB-UHFFFAOYSA-N	Yes	NA	211.948	0
5312351	(Z)-4-Decenoic acid			C10H18O2	CCCCCC=CCCC(=O)O	XKZKQTCECFWKBN-SREVYHEPSA-N	No	3.1	170.131	0
122016	DAUDA			C23H34N2O4S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCCCC(=O)O	CEPGVMDMVJGHFQ-UHFFFAOYSA-N	No	5.7	434.224	0
65309	24967-27-9	C04580		C11H17NO8	CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O	JINJZWSZQKHCIP-UFGQHTETSA-N	No	-2.5	291.095	0
7686	4-Nitrophenyloxamic acid			C8H6N2O5	C1=CC(=CC=C1NC(=O)C(=O)O)[N+](=O)[O-]	ZEJKSYPGUAUQKW-UHFFFAOYSA-N	No	1.6	210.028	0
5283630	Coprostane			C27H48	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	XIIAYQZJNBULGD-CJPSHIORSA-N	No	11.1	372.376	0
11414751	SCHEMBL419839			C16H15N5	C1=CC=C2C(=C1)C=C(N2)C3=C(C=C(C=C3)C(=N)N)C(=N)N	VIBDVOOELVZGDU-UHFFFAOYSA-N	No	1.6	277.133	0
22555900	SCHEMBL688900			C16H17Cl2N5	C1=CC=C2C(=C1)C=C(N2)C3=C(C=C(C=C3)C(=N)N)C(=N)N.Cl.Cl	MCYMLYCMBFUHBL-UHFFFAOYSA-N	Yes	NA	349.086	0
6852038	6-Fluoropyridoxol			C8H10FNO3	CC1=C(C(=C(C(=N1)F)CO)CO)O	IDPINNAOTHGQQW-UHFFFAOYSA-N	No	0.1	187.064	0
8572	2,4-DIHYDROXYBENZOPHENONE	C14215		C13H10O3	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O	ZXDDPOHVAMWLBH-UHFFFAOYSA-N	No	3.2	214.063	0
8569	dioxybenzone	"C14283;D03853"		C14H12O4	COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O	MEZZCSHVIGVWFI-UHFFFAOYSA-N	No	3.3	244.074	0
70837	2,3,4-Trihydroxybenzophenone			C13H10O4	C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)O)O)O	HTQNYBBTZSBWKL-UHFFFAOYSA-N	No	2.8	230.058	0
9777	Heptafluorobutyric acid			C4HF7O2	C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O	YPJUNDFVDDCYIH-UHFFFAOYSA-N	No	2.2	213.986	0
147094	Bis(trifluoroethyl)carbamodithioic acid			C5H5F6NS2	C(C(F)(F)F)N(CC(F)(F)F)C(=S)S	WPMVTNXZTFLSJU-UHFFFAOYSA-N	No	3.1	256.977	0
2734897	4-Fluorophenylmagnesium bromide			C6H4BrFMg	C1=CC(=CC=[C-]1)F.[Mg+2].[Br-]	BRKADVNLTRCLOW-UHFFFAOYSA-M	Yes	NA	197.933	0
82241	Magnesium bromide			Br2Mg	[Mg+2].[Br-].[Br-]	OTCKOJUMXQWKQG-UHFFFAOYSA-L	Yes	NA	183.82	0
171528	Oxoniumyl			H2O+	[OH2+]	RECVMTHOQWMYFX-UHFFFAOYSA-N	No	-0.5	18.011	1
446512	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-WFXQOWMNSA-N	No	3.4	804.466	0
3048798	IN 316			C21H32Br2N2	CC[N+]1(CC2=CC=CC3=C2C(=CC=C3)C1)CCC[N+](C)(C)CC.[Br-].[Br-]	SRBYPORFIBWRAE-UHFFFAOYSA-L	Yes	NA	472.091	0
7041	2,6-DIMETHOXYPHENOL	C10787	HMDB0034158	C8H10O3	COC1=C(C(=CC=C1)OC)O	KLIDCXVFHGNTTM-UHFFFAOYSA-N	No	1.1	154.063	0
56842164	VAD protocol			C95H114FN5O26	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	BXDTXNJFFKRYAP-BCJYHSTASA-N	Yes	NA	1760.777	0
443939	Doxorubicin Hydrochloride	D01275		C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-RUELKSSGSA-N	Yes	NA	579.151	0
87653	2-Thiazoleethanamine	C17927		C5H8N2S	C1=CSC(=N1)CCN	TWZOYAWHWDRMEZ-UHFFFAOYSA-N	No	0.3	128.041	0
126688	Amthamine			C6H11N3S	CC1=C(SC(=N1)N)CCN	LHVRFUVVRXGZPV-UHFFFAOYSA-N	No	0.4	157.067	0
23606	7203-91-0			C9H11N3O2	CN(C)N=NC1=CC=C(C=C1)C(=O)O	GUAZPUYTLMUTMA-UHFFFAOYSA-N	No	1.9	193.085	0
137226075	iron-folate			C38H38FeN14O12	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.[Fe]	QWMMJQFGWNVDOZ-NMFAMCKASA-N	Yes	NA	938.214	0
6103	Zoxazolamine	C13841		C7H5ClN2O	C1=CC2=C(C=C1Cl)N=C(O2)N	YGCODSQDUUUKIV-UHFFFAOYSA-N	No	2.5	168.009	0
129630239	serine glutamate			C8H14N2O7	C(CC(=O)O)C(C(=O)OOC(=O)C(CO)N)N	YFLQCMTWKKHGNE-CNZKWPKMSA-N	No	-4.7	250.08	0
3084661	Flavored Colestid			C8H24ClN5	C(CNCCNCCNCCN)N.Cl	GACQNVJDWUAPFY-UHFFFAOYSA-N	Yes	NA	225.172	0
5362123	BENAZEPRIL HYDROCHLORIDE	"C07701;D00620"		C24H29ClN2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O.Cl	VPSRQEHTHIMDQM-FKLPMGAJSA-N	Yes	NA	460.176	0
135489578	x-Methyl folic acid			C20H21N7O6	COC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	BNZPKFAGFVCCMO-ZDUSSCGKSA-N	No	-0.8	455.155	0
22820963	l-glutamic acid glycine			C7H14N2O6	C(CC(=O)O)C(C(=O)O)N.C(C(=O)O)N	ZEEYNQNRMIBLMK-DFWYDOINSA-N	Yes	NA	222.085	0
142765	Glycine, L-arginyl-			C8H17N5O3	C(CC(C(=O)NCC(=O)O)N)CN=C(N)N	XUUXCWCKKCZEAW-YFKPBYRVSA-N	No	-4.9	231.133	0
5386591	Ajoene	C16758		C9H14OS3	C=CCSSC=CCS(=O)CC=C	IXELFRRANAOWSF-FNORWQNLSA-N	No	1.7	234.021	0
16133840	PHM 27 (human)			C135H214N34O40S	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC4=CNC=N4)N	YLBIOQUUAYXLJJ-WZUUGAJWSA-N	No	-12.1	2984.551	0
123794	Cgp 42112			C52H69N13O11	CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CN=CN2)NC(=O)C(CCCCNC(=O)C(CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5=CN=CC=C5	UXGNARZDONUMMK-LRMQDCNJSA-N	No	2.2	1051.524	0
11029254	Trityl candesartan cilexetil			C52H48N6O6	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)OC(C)OC(=O)OC9CCCCC9	MOHQWFWIPOOTGV-UHFFFAOYSA-N	No	11.9	852.364	0
135431094	Rifalazil	D02550		C51H64N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)C	IXSVOCGZBUJEPI-HTQYORAHSA-N	No	3.3	940.447	0
67914755	dihydroacridinedione			C13H9NO2	C1CC(=O)C(=O)C2=CC3=CC=CC=C3N=C21	RLDPABPRYBQBHW-UHFFFAOYSA-N	No	1.5	211.063	0
26098	Azapropazone	D02966		C16H20N4O2	CCCC1C(=O)N2C3=C(C=CC(=C3)C)N=C(N2C1=O)N(C)C	MPHPHYZQRGLTBO-UHFFFAOYSA-N	No	4	300.159	0
3047138	DL-Methionine-4-antipyrineamide			C16H22N4O2S	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(CCSC)N	IWEXFJKPHLXPKL-UHFFFAOYSA-N	No	0.1	334.146	0
26052	SODIUM TUNGSTATE			Na2O4W	[O-][W](=O)(=O)[O-].[Na+].[Na+]	XMVONEAAOPAGAO-UHFFFAOYSA-N	Yes	NA	293.91	0
13236	Pentafluorophenylhydrazine			C6H3F5N2	C1(=C(C(=C(C(=C1F)F)F)F)F)NN	BYCUWCJUPSUFBX-UHFFFAOYSA-N	No	1.7	198.022	0
616397	1-Pentafluorophenyl-1,2-diazole			C9H3F5N2	C1=CN(N=C1)C2=C(C(=C(C(=C2F)F)F)F)F	YJOPJGZZGKKNGG-UHFFFAOYSA-N	No	2.4	234.022	0
4113	O-METHYLHYDROXYLAMINE			CH5NO	CON	GMPKIPWJBDOURN-UHFFFAOYSA-N	No	-0.7	47.037	0
161712	Homocysteinesulfinic acid		HMDB0006462	C4H9NO4S	C(CS(=O)O)C(C(=O)O)N	PDNJLMZEGXHSCU-UHFFFAOYSA-N	No	-3.8	167.025	0
119467	S-Methyl diethylthiocarbamate			C6H13NOS	CCN(CC)C(=O)SC	AQTFQQHFHGBCPG-UHFFFAOYSA-N	No	1.4	147.072	0
3035711	S-Methyl-N,N-diethylthiocarbamate Sulfoxide			C6H13NO2S	CCN(CC)C(=O)S(=O)C	FQSRGOGWCPXJIN-UHFFFAOYSA-N	No	0	163.067	0
12704	Methyl diethyldithiocarbamate			C6H13NS2	CCN(CC)C(=S)SC	JYRXPFCUABYLPD-UHFFFAOYSA-N	No	2	163.049	0
8274	Phenallymal			C13H12N2O3	C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	WOIGZSBYKGQJGL-UHFFFAOYSA-N	No	1.7	244.085	0
3379405	THIAMIPRINE	D06105		C9H8N8O2S	CN1C=NC(=C1SC2=NC(=NC3=C2NC=N3)N)[N+](=O)[O-]	YFTWHEBLORWGNI-UHFFFAOYSA-N	No	-0.2	292.049	0
9865303	Promacetin			C14H15N3NaO5S2+	CC(=O)NS(=O)(=O)C1=C(C=CC(=C1)N)S(=O)(=O)C2=CC=C(C=C2)N.[Na+]	PVGBHEUCHKGFQP-UHFFFAOYSA-N	Yes	NA	392.035	1
49786020	creatine lactate			C7H15N3O5	CC(C(=O)O)O.CN(CC(=O)O)C(=N)N	ABEQXKUQRLFCEO-UHFFFAOYSA-N	Yes	NA	221.101	0
22536	Dehydrochloramphenicol			C11H10Cl2N2O5	C1=CC(=CC=C1C(=O)C(CO)NC(=O)C(Cl)Cl)[N+](=O)[O-]	ZMCQNNUYRHSMAB-UHFFFAOYSA-N	No	1.5	319.997	0
443382	CHLORAMPHENICOL PALMITATE	"C11726;D01072"		C27H42Cl2N2O6	CCCCCCCCCCCCCCCC(=O)OCC(C(C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl	PXKHGMGELZGJQE-ILBGXUMGSA-N	No	9	560.242	0
24488	SODIUM CHROMATE			CrNa2O4	[O-][Cr](=O)(=O)[O-].[Na+].[Na+]	PXLIDIMHPNPGMH-UHFFFAOYSA-N	Yes	NA	161.9	0
6437065	ergometrine maleate	D01163		C23H27N3O6	CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O	YREISLCRUMOYAY-IIPCNOPRSA-N	Yes	NA	441.19	0
175540	Esatenolol	D01471		C14H22N2O3	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O	METKIMKYRPQLGS-LBPRGKRZSA-N	No	0.2	266.163	0
17170	Auramine O			C17H22ClN3	CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl	KSCQDDRPFHTIRL-UHFFFAOYSA-N	Yes	NA	303.15	0
22600153	benzimidazol-2-yl carbamate			C8H7N3O2	C1=CC=C2C(=C1)NC(=N2)OC(=O)N	KEBUEWXZQBMCNB-UHFFFAOYSA-N	No	0.8	177.054	0
146439	Cdri 81-470			C19H21N7O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)NC(=O)N3CCN(CC3)C4=CC=CC=N4	JEGRFXZWEUCCHQ-UHFFFAOYSA-N	No	1.4	395.171	0
98527	4-Bromo-2,5-dimethoxyphenethylamine			C10H14BrNO2	COC1=CC(=C(C=C1CCN)OC)Br	YMHOBZXQZVXHBM-UHFFFAOYSA-N	No	2.1	259.021	0
6537446	Cefclidin	C11202		C21H26N8O6S2	CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)[O-]	JUVHVMCKLDZLGN-TVNFHGJBSA-N	No	-1.4	550.142	0
65067	2,2':5',2''-Terthiophene	C08460		C12H8S3	C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3	KXSFECAJUBPPFE-UHFFFAOYSA-N	No	4.4	247.979	0
129641481	lactate carbon			C13H20O12	CC(C(=O)OC(OC(=O)C(C)O)(OC(=O)C(C)O)OC(=O)C(C)O)O	CWIQNOUWIIHTHF-UHFFFAOYSA-N	No	-1	368.095	0
6857677	oxidocarbonyl			CO2-	[C](=O)[O-]	ORTFAQDWJHRMNX-UHFFFAOYSA-M	No	0.5	43.99	-1
115089	Enterodiol	C18166	HMDB0005056	C18H22O4	C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=CC=C2)O)CO	DWONJCNDULPHLV-HOTGVXAUSA-N	No	2.6	302.152	0
7289	1,3-DICHLORO-2-PROPANOL	C14399		C3H6Cl2O	C(C(CCl)O)Cl	DEWLEGDTCGBNGU-UHFFFAOYSA-N	No	0.8	127.98	0
12018	2,3-Dichloro-1-propanol			C3H6Cl2O	C(C(CCl)Cl)O	ZXCYIJGIGSDJQQ-UHFFFAOYSA-N	No	0.8	127.98	0
62329	Musk xylene	C19462		C12H15N3O6	CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]	XMWRWTSZNLOZFN-UHFFFAOYSA-N	No	3.8	297.096	0
72941625	Serrapeptase			Ca7Zn+16	[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Zn+2]	POOYFSLWYLDQMD-UHFFFAOYSA-N	Yes	NA	343.667	16
123981	benalfocin	C10970		C11H14ClN	CN1CCC2=C(CC1)C(=CC=C2)Cl	RSRUDTPYRBLHEO-UHFFFAOYSA-N	No	2.9	195.081	0
181784	Asp f I			C27H26N4O6	CC(C)C(=O)C1=NC2=CC=CC=C2C(=O)N1C3CC4(C5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O	YLDPIHLIWYLZID-UHFFFAOYSA-N	No	2.5	502.185	0
8268	DICOFOL	C14301		C14H9Cl5O	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl	UOAMTSKGCBMZTC-UHFFFAOYSA-N	No	4.3	369.907	0
6378	Propylene oxide	"C15508;D09803"	HMDB0031558	C3H6O	CC1CO1	GOOHAUXETOMSMM-UHFFFAOYSA-N	No	0	58.042	0
5311191	CHEMBL330274			C19H21NO2	CCCN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O	BTGAJCKRXPNBFI-HNNXBMFYSA-N	No	3.2	295.157	0
114911	Aporphine			C17H17N	CN1CCC2=CC=CC3=C2C1CC4=CC=CC=C43	BZKUYNBAFQJRDM-UHFFFAOYSA-N	No	3	235.136	0
132639	1,3-DP-melphalan			C48H84Cl2N2O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)N	NBKIVYGYYZKPLC-GWHBCOKCSA-N	No	17	854.571	0
7454	2,4'-Dibromoacetophenone			C8H6Br2O	C1=CC(=CC=C1C(=O)CBr)Br	FKJSFKCZZIXQIP-UHFFFAOYSA-N	No	3.2	277.876	0
6918103	Ebiratide			C48H73N11O10S	CS(=O)(=O)CCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)NCCCCCCCCN)N	CLFHFIGNDKHDPG-MPJXNKHJSA-N	No	-1.4	995.526	0
656909	n-octyl-beta-D-thioglucopyranoside			C14H28O5S	CCCCCCCCSC1C(C(C(C(O1)CO)O)O)O	CGVLVOOFCGWBCS-RGDJUOJXSA-N	No	2.2	308.166	0
42981	Laurocapram	D04678		C18H35NO	CCCCCCCCCCCCN1CCCCCC1=O	AXTGDCSMTYGJND-UHFFFAOYSA-N	No	5.9	281.272	0
3748	iproniazid	"C11777;D02579"		C9H13N3O	CC(C)NNC(=O)C1=CC=NC=C1	NYMGNSNKLVNMIA-UHFFFAOYSA-N	No	0.4	179.106	0
52789	isopropylhydrazine			C3H10N2	CC(C)NN	KJAQRHMKLVGSCG-UHFFFAOYSA-N	No	-0.2	74.084	0
76900	Isoguanine		HMDB0000403	C5H5N5O	C1=NC2=NC(=O)NC(=C2N1)N	DRAVOWXCEBXPTN-UHFFFAOYSA-N	No	-1.7	151.049	0
9954527	3-(2,3-Dihydroxypropoxy)-2-hydroxypropyl stearate			C24H48O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(CO)O)O	DUUKZBGYNMHUHO-UHFFFAOYSA-N	No	6.6	432.345	0
2201	anthracene-9-carboxylic acid	C13699		C15H10O2	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)O	XGWFJBFNAQHLEF-UHFFFAOYSA-N	No	3.8	222.068	0
255339	2-cyanopentanoic acid			C6H9NO2	CCCC(C#N)C(=O)O	NICLKHGIKDZZGV-UHFFFAOYSA-N	No	1.1	127.063	0
53432349	pentamethyl-6-chromanol			C14H20O2	CC1C2=C(C=CC(=C2)O)OC(C1(C)C)(C)C	BGJQFCJCFYMHJF-UHFFFAOYSA-N	No	3.7	220.146	0
17801495	tetramethyl-6-chromanol			C13H18O2	CC1(CC2=C(C=CC(=C2)O)OC1(C)C)C	JZMKRHCIWMGNET-UHFFFAOYSA-N	No	3.4	206.131	0
5666	viloxazine	D08673		C13H19NO3	CCOC1=CC=CC=C1OCC2CNCCO2	YWPHCCPCQOJSGZ-UHFFFAOYSA-N	No	1.5	237.136	0
5287691	3-amidinophenylalanine			C10H13N3O2	C1=CC(=CC(=C1)CC(C(=O)O)N)C(=N)N	NIOKQPJRXDRREF-QMMMGPOBSA-N	No	-2.4	207.101	0
2198	17659-49-3			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-UHFFFAOYSA-N	No	0.9	305.163	0
6556	ISOPENTANE			C5H12	CCC(C)C	QWTDNUCVQCZILF-UHFFFAOYSA-N	No	2.6	72.094	0
12675	Dodecafluoropentane	D05436		C5F12	C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F	NJCBUSHGCBERSK-UHFFFAOYSA-N	No	4.5	287.981	0
6473876	NIM811			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)CC)C)C	RPJPZDVUUKWPGT-FOIHOXPVSA-N	No	7.5	1201.841	0
155774	Xamoterol	"C11775;D06328"		C16H25N3O5	C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O	DXPOSRCHIDYWHW-UHFFFAOYSA-N	No	-0.6	339.179	0
736234	2577-90-4			C10H13NO2	COC(=O)C(CC1=CC=CC=C1)N	VSDUZFOSJDMAFZ-VIFPVBQESA-N	No	1.1	179.095	0
2733502	Carboxy-ptio, potassium salt			C14H16KN2O4	CC1(C([N+](=C(N1[O])C2=CC=C(C=C2)C(=O)[O-])[O-])(C)C)C.[K+]	VYEUQMVIGXFZQU-UHFFFAOYSA-M	Yes	NA	315.075	0
5464105	Nitecapone	D03241	HMDB0041949	C12H11NO6	CC(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C(=O)C	UPMRZALMHVUCIN-UHFFFAOYSA-N	No	1.2	265.059	0
3870203	3,5-dinitrocatechol			C6H4N2O6	C1=C(C=C(C(=C1[N+](=O)[O-])O)O)[N+](=O)[O-]	VDCDWNDTNSWDFJ-UHFFFAOYSA-N	No	0.7	200.007	0
151176	Advicor			C30H41NO7	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C.C1=CC(=CN=C1)C(=O)O	YVPOVOVZCOOSBQ-AXHZAXLDSA-N	Yes	NA	527.288	0
390408	analogue 4			C24H17Cl4N3O4S	C1=CC2=C(C=C(C=C2)S(=O)(=O)NC3=C(C=C(C=C3)Cl)Cl)C(=O)C1NC(=O)CNC4=C(C=C(C=C4)Cl)Cl	VHWBWHBJEXGPNM-UHFFFAOYSA-N	No	6.4	584.966	0
14499472	Prostatin			C25H44N4O6	CCC(C)CCC(C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)O)N	PFRSUGIDAMDYCS-UHFFFAOYSA-N	No	-0.2	496.326	0
96943	Girinimbine		HMDB0030241	C18H17NO	CC1=C2C(=C3C(=C1)C4=CC=CC=C4N3)C=CC(O2)(C)C	GAEQWKVGMHUUKO-UHFFFAOYSA-N	No	4.7	263.131	0
135494321	139981-26-3			C14H14N5O4P	C1=CC=C(C(=C1)CN2C=NC3=C2N=C(NC3=O)N)C=CP(=O)(O)O	ZIHFEHLASQGCRW-AATRIKPKSA-N	No	-1.1	347.078	0
1268231	37440-01-0			C15H15NO3	CC(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)O	HGTIILKZSFKZMS-CQSZACIVSA-N	No	2.4	257.105	0
667429	4-Chloro-D-phenylalanine			C9H10ClNO2	C1=CC(=CC=C1CC(C(=O)O)N)Cl	NIGWMJHCCYYCSF-MRVPVSSYSA-N	No	-0.5	199.04	0
1268144	70702-47-5			C8H10N2O2	C1=CC(=CN=C1)CC(C(=O)O)N	DFZVZEMNPGABKO-SSDOTTSWSA-N	No	-2.5	166.074	0
6438372	Farnesylcysteine	C19691	HMDB0011627	C18H31NO2S	CC(=CCCC(=CCCC(=CCSCC(C(=O)O)N)C)C)C	SYSLNQMKLROGCL-BCYUYYMPSA-N	No	2.5	325.208	0
101669733	IRI-514			C31H45N9O8	CC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)N	FMBHHLGHCVSGTR-LSBAASHUSA-N	No	-2	671.339	0
4331	ALLM			C19H35N3O4S	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCSC)C=O)NC(=O)C	RJWLAIMXRBDUMH-UHFFFAOYSA-N	No	2.2	401.235	0
3081210	Acetyl-arginyl-glycyl-aspartyl-serinamide			C17H30N8O8	CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)N	GFOJSWCCTWFSJD-DCAQKATOSA-N	No	-5.4	474.219	0
13944248	Alkhanol		HMDB0036152	C15H22O4	CC1C2CCC3(C(CC(C(=C3C2OC1=O)C)O)O)C	FTWSMHMWRDSQDU-UHFFFAOYSA-N	No	0.6	266.152	0
16702	3-Aminobenzonitrile			C7H6N2	C1=CC(=CC(=C1)N)C#N	NJXPYZHXZZCTNI-UHFFFAOYSA-N	No	1.1	118.053	0
5370221	RETINAMIDE			C20H29NO	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)N)C)C	NUXWXMZVAHSICO-YCNIQYBTSA-N	No	5.6	299.225	0
20095355	trifluoroquinolone			C9H4F3NO	C1=CC2=C(C(=C1)F)C(=C(C(=O)N2)F)F	IOAPNOOBYBCVEH-UHFFFAOYSA-N	No	1.6	199.024	0
222536	542-10-9			C6H10O4	CC(OC(=O)C)OC(=O)C	ACKALUBLCWJVNB-UHFFFAOYSA-N	No	0.5	146.058	0
2569	carboquone	D01270		C15H19N3O5	CC1=C(C(=O)C(=C(C1=O)N2CC2)C(COC(=O)N)OC)N3CC3	SHHKQEUPHAENFK-UHFFFAOYSA-N	No	-0.2	321.132	0
3035055	ICI 154129			C34H46N4O6S	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)SCCNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N(CC=C)CC=C	CZRZYRKTYLLLRL-DTXPUJKBSA-N	No	2.9	638.314	0
44112	BOPINDOLOL	D07537	HMDB0015696	C23H28N2O3	CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3	UUOJIACWOAYWEZ-UHFFFAOYSA-N	No	4.7	380.21	0
18819	03/04/3388			C11H22O4Si	CO[Si](CCC1CCC2C(C1)O2)(OC)OC	DQZNLOXENNXVAD-UHFFFAOYSA-N	No	NA	246.129	0
66855	100-90-3			C14H16N4O3S	CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C	LJKAKWDUZRJNPJ-UHFFFAOYSA-N	No	0.1	320.094	0
12895043	24,25-Dihydroxyvitamin D		HMDB0000430	C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-OIMXRAFZSA-N	No	5	416.329	0
5363181	24,25-Dihydroxyvitamin D			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-KWJBEKLWSA-N	No	5	416.329	0
64927	Chloroquine diphosphate	D02125		C18H32ClN3O8P2	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OP(=O)(O)O.OP(=O)(O)O	QKICWELGRMTQCR-UHFFFAOYSA-N	Yes	NA	515.135	0
2724274	TUNGSTEN CARBIDE			CW	[C-]#[W+]	UONOETXJSWQNOL-UHFFFAOYSA-N	No	NA	195.951	0
5311337	Fasidotril			C23H25NO6S	CC(C(=O)OCC1=CC=CC=C1)NC(=O)C(CC2=CC3=C(C=C2)OCO3)CSC(=O)C	KKBIUAUSZKGNOA-HNAYVOBHSA-N	No	3.5	443.14	0
46484	5,5-Diphenylbarbituric acid			C16H12N2O3	C1=CC=C(C=C1)C2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3	IKVPZYAOGOJTLK-UHFFFAOYSA-N	No	2.2	280.085	0
21600	5,5-Diethylhydantoin			C7H12N2O2	CCC1(C(=O)NC(=O)N1)CC	GWTZZUPJEUZZLU-UHFFFAOYSA-N	No	0.6	156.09	0
5748390	Rac-X-65			C19H25N3O6	CC(C(=O)N1CCCC1C(=O)O)NC(CCC(=O)NC2=CC=CC=C2)C(=O)O	WURJETPEVFGNGA-QEJZJMRPSA-N	No	-1.9	391.174	0
60650	Ipazilide			C24H30N4O	CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3	PRHCHMGCDBUACR-UHFFFAOYSA-N	No	4.1	390.242	0
5284403	IPAZILIDE FUMARATE	D04601		C28H34N4O5	CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O	KKMOBFCMCCFTDX-WLHGVMLRSA-N	Yes	NA	506.253	0
15443	Azaperone	D02620		C19H22FN3O	C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3	XTKDAFGWCDAMPY-UHFFFAOYSA-N	No	3.3	327.175	0
135562692	Aminofluorene-dG			C23H22N6O4	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)N=C2NC4=CC5=C(C=C4)C6=CC=CC=C6C5)CO)O	RMYQNJYFBAYPNG-RCCFBDPRSA-N	No	1.7	446.17	0
123634	Trisekvens			C58H76O8	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O	MPSOHXLZDRQABN-KOAPPJMKSA-N	Yes	NA	900.554	0
3045253	Activelle			C40H52O5	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	NAUDKYVGHCCLOT-LAQCMFAESA-N	Yes	NA	612.381	0
135616731	hexaglutamyl folate		HMDB0006563	C44H54N12O21	C1=CC(=CC=C1C(=O)N(C(=O)CCC(C(=O)O)N)C(C(=O)CCC(C(=O)O)N)(C(=O)OC(=O)CCC(C(=O)O)N)C(CC(=O)O)(C(=O)CCC(C(=O)O)N)C(=O)CCC(C(=O)O)N)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	FWAQAOUHULVCBP-HCVVFSGQSA-N	No	-18.7	1086.353	0
11957500	L-Canavanine sulfate			C5H14N4O7S	C(CON=C(N)N)C(C(=O)O)N.OS(=O)(=O)O	MVIPJKVMOKFIEV-DFWYDOINSA-N	Yes	NA	274.058	0
16132382	Anaritide			C112H177N39O35S3	CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)N	PBSXKCQOTWYLMQ-LWECRCKRSA-N	No	-14.6	2725.246	0
91482	2370-61-8		HMDB0006050	C9H11NO3	C1=CC=C(C(=C1)CC(C(=O)O)N)O	WRFPVMFCRNYQNR-UHFFFAOYSA-N	No	-1.8	181.074	0
31296	CHLORODIBROMOMETHANE	C14692	HMDB0059903	CHBr2Cl	C(Cl)(Br)Br	GATVIKZLVQHOMN-UHFFFAOYSA-N	No	2.6	207.811	0
6438354	BW A4C			C17H17NO3	CC(=O)N(CC=CC1=CC(=CC=C1)OC2=CC=CC=C2)O	CEUDWZXMLMKPNN-SOFGYWHQSA-N	No	2.9	283.121	0
9804654	Apocynin A			C24H20O10	C1C(C(OC2=C3C(CC(=O)OC3=CC(=C21)O)C4=CC(=C(C=C4)O)O)C5=CC(=C(C(=C5)O)O)O)O	WHASVNKXAVKAJA-GXOFAXAKSA-N	No	1.9	468.106	0
8129	1-HEPTANOL		HMDB0031479	C7H16O	CCCCCCCO	BBMCTIGTTCKYKF-UHFFFAOYSA-N	No	2.7	116.12	0
151956	Arginylarginine			C12H26N8O3	C(CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)CN=C(N)N	OMLWNBVRVJYMBQ-YUMQZZPRSA-N	No	-6.5	330.213	0
22381885	2-butanone acetone			C7H14O2	CCC(=O)C.CC(=O)C	GMGLYSIINJPYLI-UHFFFAOYSA-N	Yes	NA	130.099	0
22015841	acetone benzene			C9H12O	CC(=O)C.C1=CC=CC=C1	TXHIDIHEXDFONW-UHFFFAOYSA-N	Yes	NA	136.089	0
94358	25561-30-2			C8H18F3NOSi2	C[Si](C)(C)N=C(C(F)(F)F)O[Si](C)(C)C	XCOBLONWWXQEBS-UHFFFAOYSA-N	No	NA	257.088	0
6397	Chlorotrimethylsilane			C3H9ClSi	C[Si](C)(C)Cl	IJOOHPMOJXWVHK-UHFFFAOYSA-N	No	NA	108.016	0
11188	1-MONOBUTYRIN			C7H14O4	CCCC(=O)OCC(CO)O	RIEABXYBQSLTFR-UHFFFAOYSA-N	No	-0.2	162.089	0
53477782	Phosphatidylinositol-3,4,5-trisphosphate		HMDB0004249	C12H24O22P4	CC(=O)OC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)C	RQQIRMLGKSPXSE-WIPMOJCBSA-N	No	-7.6	643.971	0
129729445	creatinine aspartate			C8H10N4O5	CN1C(=NC(=O)C12OC(=O)CC(C(=O)O2)N)N	QOEACSSLKSYGRF-UHFFFAOYSA-N	No	-2.5	242.065	0
5479539	CEFPIROME	"C11199;D07649"	HMDB0041852	C22H22N6O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]	DKOQGJHPHLTOJR-WHRDSVKCSA-N	No	0.9	514.109	0
3191	ebastine	D01478	HMDB0060159	C32H39NO2	CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4	MJJALKDDGIKVBE-UHFFFAOYSA-N	No	7.2	469.298	0
65513	Histamine diphosphate	D04445		C5H15N3O8P2	C1=C(NC=N1)CCN.OP(=O)(O)O.OP(=O)(O)O	ZHIBQGJKHVBLJJ-UHFFFAOYSA-N	Yes	NA	307.033	0
60472	CERONAPRIL			C21H33N2O6P	C1CC(N(C1)C(=O)C(CCCCN)OP(=O)(CCCCC2=CC=CC=C2)O)C(=O)O	IFYLTXNCFVRALQ-UHFFFAOYSA-N	No	-0.7	440.208	0
6419915	Dilazep dihydrochloride	C12954		C31H46Cl2N2O10	COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl	VILIWRRWAWKXRW-UHFFFAOYSA-N	Yes	NA	676.253	0
6435908	Polybutene			C8H16	CCC=C.CC=CC	WTOOLIQYCQJDBG-BJILWQEISA-N	Yes	NA	112.125	0
22917	Para Red			C16H11N3O3	C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)[N+](=O)[O-])O	WOTPFVNWMLFMFW-UHFFFAOYSA-N	No	4	293.08	0
656667	benidipine hydrochloride	D02045		C28H32ClN3O6	CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl	KILKDKRQBYMKQX-MIPPOABVSA-N	Yes	NA	541.198	0
2324	Coniel			C28H31N3O6	CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC	QZVNQOLPLYWLHQ-UHFFFAOYSA-N	No	4.6	505.221	0
14104	Thymol methyl ether		HMDB0035989	C11H16O	CC1=CC(=C(C=C1)C(C)C)OC	LSQXNMXDFRRDSJ-UHFFFAOYSA-N	No	3.8	164.12	0
73037	Methylthymol blue			C37H40N2Na4O13S	CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]	DIZZDZCUMBBRSG-UHFFFAOYSA-J	Yes	NA	844.184	0
14345430	N(6)-6(R,S)-lipoyl-L-lysine			C14H26N2O3S2	C1CSSC1CCCCC(=O)NCCCCC(C(=O)O)N	COTIXRRJLCSLLS-KIYNQFGBSA-N	No	-1.1	334.138	0
22862647	biotinyl-p-aminobenzoic acid			C17H21N3O4S	C1C2C(C(S1)CCCCC(=O)C3=C(C=CC(=C3)N)C(=O)O)NC(=O)N2	NGFREOKZESCFGO-QEJZJMRPSA-N	No	1	363.125	0
151442	B-Paba			C17H21N3O4S	C1C2C(C(S1)CCCCC(=O)NC3=CC=C(C=C3)C(=O)O)NC(=O)N2	PVMDAMXGKHIMSQ-YDHLFZDLSA-N	No	1.2	363.125	0
68684	Clanfenur			C16H15ClFN3O2	CN(C)C1=C(C(=CC=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl	SRLPZQAEBMZCIJ-UHFFFAOYSA-N	No	3.9	335.084	0
86322	1,2-Diethyl-3-hydroxypyridin-4-one			C9H13NO2	CCC1=C(C(=O)C=CN1CC)O	XIYFEESCIBNMIC-UHFFFAOYSA-N	No	1.3	167.095	0
69141	4-Hydroxyquinoline	C06343		C9H7NO	C1=CC=C2C(=C1)C(=O)C=CN2	PMZDQRJGMBOQBF-UHFFFAOYSA-N	No	0.6	145.053	0
5501	todralazine	D08613		C11H12N4O2	CCOC(=O)NNC1=NN=CC2=CC=CC=C21	WGZDBVOTUVNQFP-UHFFFAOYSA-N	No	1.7	232.096	0
9948104	titanium nitrate			N4O12Ti	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ti+4]	QDZRBIRIPNZRSG-UHFFFAOYSA-N	Yes	NA	295.899	0
72290	A-75925			C44H54N4O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4	TZRRVSCDIPHXHN-RRUVMKMCSA-N	No	6.9	766.394	0
122182	4-Bromo-2,7-dimethoxy-3H-phenothiazin-3-one			C14H10BrNO3S	COC1=CC2=C(C=C1)N=C3C=C(C(=O)C(=C3S2)Br)OC	YADZEEVOBOJZRG-UHFFFAOYSA-N	No	3.1	350.956	0
73212	Lead(2+)		HMDB0004628	Pb+2	[Pb+2]	RVPVRDXYQKGNMQ-UHFFFAOYSA-N	No	NA	207.977	2
24839946	Globulin G			C36H61N7O19	CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)CC(=O)C)CO)O)NC(=O)O	DTYZSEFHBLCMTE-HDIZBSAMSA-N	No	-8.3	895.402	0
5282149	Trifolin	C12626		C21H20O11	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	JPUKWEQWGBDDQB-DTGCRPNFSA-N	No	0.7	448.101	0
5281628	Hispidulin	C10058	HMDB0128581	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O	IHFBPDAQLQOCBX-UHFFFAOYSA-N	No	1.7	300.063	0
5317284	6-Methoxyluteolin			C16H12O7	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O	FHHSEFRSDKWJKJ-UHFFFAOYSA-N	No	1.4	316.058	0
5281697	Scutellarein	C10184	HMDB0128587	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O	JVXZRQGOGOXCEC-UHFFFAOYSA-N	No	1.4	286.048	0
5490334	Hibifolin			C21H18O14	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O	KHVMAMXQPVHXTJ-ORYXKJSJSA-N	No	0.3	494.07	0
5464454	Morelloflavone			C30H20O11	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O	GFWPWSNIXRDQJC-LMSSTIIKSA-N	No	4.5	556.101	0
21155838	Nordihydrocodeine			C17H21NO3	COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(CC5)O)C=C1	IKGNKASQBMZRJL-KOFBORESSA-N	No	1.7	287.152	0
101665228	Dihydronorcodeine 6-glucuronide			C23H29NO9	COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(CC5)OC6C(C(C(C(O6)C(=O)O)O)O)O)C=C1	UYZDQXZGZDTHIR-GZOBMJBWSA-N	No	-1.9	463.184	0
73296	alpha-Hederin	C08954		C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-LLJOFIFVSA-N	No	3.6	750.455	0
65981	Repaglinide	"C07670;D00594"	HMDB0015048	C27H36N2O4	CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O	FAEKWTJYAYMJKF-QHCPKHFHSA-N	No	5.2	452.268	0
11368	Isoxsuprine hydrochloride	D01748		C18H24ClNO3	CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O.Cl	QVPSGVSNYPRFAS-UHFFFAOYSA-N	Yes	NA	337.144	0
92043573	Oat beta-glucan			C17H32O10	CCC1C(C(C(C(O1)COCC2C(C(C(C(O2)COC)O)OC)O)O)O)O	DPFYBZWSVVKNPZ-SYWJPMBBSA-N	No	-2.8	396.2	0
119545	Cystemustine			C6H12ClN3O4S	CS(=O)(=O)CCNC(=O)N(CCCl)N=O	IUOVOJHLRFQQNS-UHFFFAOYSA-N	No	0.3	257.024	0
130861	2-Bromo-3-(N-acetylcystein-S-yl)hydroquinone			C11H12BrNO5S	CC(=O)NC(CSC1=C(C=CC(=C1Br)O)O)C(=O)O	XTPAFFFLMUYJNU-LURJTMIESA-N	No	1.4	348.962	0
175821	2-Bromo-3-(glutathion-s-yl)hydroquinone			C16H20BrN3O8S	C1=CC(=C(C(=C1O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Br)O	BLTARCLVXNKQHX-YUMQZZPRSA-N	No	-2.6	493.015	0
8454	1-METHYLPYRROLIDINE			C5H11N	CN1CCCC1	AVFZOVWCLRSYKC-UHFFFAOYSA-N	No	0.9	85.089	0
11378442	POTASSIUM CYANATE	C19067		CKNO	C(#N)[O-].[K+]	GKKCIDNWFBPDBW-UHFFFAOYSA-M	Yes	NA	80.962	0
14391644	UNII-A825LGP73P			C21H25ClN2O4S	CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCNC)C3=CC=C(C=C3)OC.Cl	GIYQYIVUHPJUHS-FDOHDBATSA-N	Yes	NA	436.122	0
7499	4-Vinylcyclohexene	C19310		C8H12	C=CC1CCC=CC1	BBDKZWKEPDTENS-UHFFFAOYSA-N	No	2.8	108.094	0
135870	Butanamide, N-(3-(dimethylamino)propyl)-2,2,3,3,4,4-hexafluoro-4-(heptafluoropropoxy)-, N-oxide			C12H13F13N2O3	CN(C)CCC[NH+](C(=O)C(C(C(OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-]	WHZJBVJIZLLHBJ-UHFFFAOYSA-N	No	4.1	480.072	0
2624	cefmenoxime			C16H17N9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	HJJDBAOLQAWBMH-UHFFFAOYSA-N	No	0	511.051	0
81248	DODECAETHYLENE GLYCOL			C24H50O13	C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O	WRZXKWFJEFFURH-UHFFFAOYSA-N	No	-2.8	546.325	0
20824	carbenicillin	"C06869;D07614"	HMDB0014717	C17H18N2O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C	FPPNZSSZRUTDAP-UWFZAAFLSA-N	No	1.1	378.089	0
1464	Hoechst 33342	C11189		C27H28N6O	CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C	PRDFBSVERLRRMY-UHFFFAOYSA-N	No	4.6	452.232	0
192484	n|A-[4-(4-aminopiperidin-1-yl)-2-benzyl-4-oxobutanoyl]-n-[(3r,4s)-1-cyclohexyl-3,4-dihydroxy-6-(pyridin-2-yl)hexan-2-yl]-l-histidinamide acetate(1:1)			C41H59N7O7	CC(=O)O.C1CCC(CC1)CC(C(C(CCC2=CC=CC=N2)O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC=C4)CC(=O)N5CCC(CC5)N	UOEDBDDWFLNBMX-UFBZHCLNSA-N	Yes	NA	761.448	0
129637403	dimethyluric acid			C7H10N4O3	CC12C(=O)NC(=O)NC1(NC(=O)N2)C	ZGCYLVDTYUCUNV-UHFFFAOYSA-N	No	-1.6	198.075	0
84567	Ferroin			C36H24FeN6O4S	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[O-]S(=O)(=O)[O-].[Fe+2]	CIWXFRVOSDNDJZ-UHFFFAOYSA-L	Yes	NA	692.093	0
9909905	170098-28-9			C24H32ClNO3	CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)OC.Cl	STVBVOVJMOPCKS-PHEILAHGSA-N	Yes	NA	417.207	0
66592610	BIS-TRIAZOLE			C4H2N6	C1=NC(=C2N=CN=N2)N=N1	YNRGDPQTVDWXPB-UHFFFAOYSA-N	No	0.4	134.034	0
133777	UK-47265	C11701		C13H12Cl2N6O	C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)(CN3C=NC=N3)O	CMGCKUPKNSSPER-UHFFFAOYSA-N	No	1.6	338.045	0
367929	3-methoxychromen-2-one			C10H8O3	COC1=CC2=CC=CC=C2OC1=O	HQCYVSPJIOJEGA-UHFFFAOYSA-N	No	2.1	176.047	0
16129698	Detirelix			C78H105ClN18O13	CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C)NCC	OFQNFLLLCMQNEP-MIPXGPCFSA-N	No	5.1	1536.78	0
72884	1,2-Diacetylhydrazine	C16622	HMDB0060496	C4H8N2O2	CC(=O)NNC(=O)C	ZLHNYIHIHQEHJQ-UHFFFAOYSA-N	No	-1	116.059	0
46533	2-Formylphenoxyacetic acid			C9H8O4	C1=CC=C(C(=C1)C=O)OCC(=O)O	ANWMNLAAFDCKMT-UHFFFAOYSA-N	No	0.8	180.042	0
129636259	3h-adrenaline			C9H15NO3	CNCC(C1=CC=C(C(C1)O)O)O	RKMGZICTHQMBTN-UHFFFAOYSA-N	No	-1.3	185.105	0
8405	ISOQUINOLINE	C06323	HMDB0034244	C9H7N	C1=CC=C2C=NC=CC2=C1	AWJUIBRHMBBTKR-UHFFFAOYSA-N	No	2.1	129.058	0
161713	1,3-Dipropyl-7-methylxanthine			C12H18N4O2	CCCN1C2=C(C(=O)N(C1=O)CCC)N(C=N2)C	QVAYTZAGDQIWMB-UHFFFAOYSA-N	No	1.7	250.143	0
129630814	Diethylaminoethyl-dextran			C24H45NO16	CCN(CC)C(C)C(=O)C(C(C(C(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)O)O	SDMSZTYCRNDCBO-FRYNFWOPSA-N	No	-5.7	603.274	0
14325405	5-hydroxyproline			C5H9NO3	C1CC(NC1C(=O)O)O	KYBXNPIASYUWLN-WUCPZUCCSA-N	No	-2.9	131.058	0
124985	Hypothiocyanite		HMDB0012974	CHNOS	C(#N)SO	ZCZCOXLLICTZAH-UHFFFAOYSA-N	No	0	74.978	0
225710	7728-98-5			C4H9NO2S	CSCC(C(=O)O)N	IDIDJDIHTAOVLG-UHFFFAOYSA-N	No	-2.7	135.035	0
1781	5,8,11-eicosatriynoic acid			C20H28O2	CCCCCCCCC#CCC#CCC#CCCCC(=O)O	OWYNLPMPYBYKJP-UHFFFAOYSA-N	No	6.2	300.209	0
129651991	14-eicosatetraynoic acid			C20H24O2	CCCCCC#CCCCCC#CC#CC#CCCC(=O)O	UEQWMAHYQYFYCS-UHFFFAOYSA-N	No	5.7	296.178	0
10908	TERT-BUTYL ACETATE			C6H12O2	CC(=O)OC(C)(C)C	WMOVHXAZOJBABW-UHFFFAOYSA-N	No	1.8	116.084	0
122220	E-2078			C50H81N15O9	CCNC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N(C)C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC	JENWDDCMEATQSR-ONSKYXJOSA-N	No	0.6	1035.634	0
2277	Azepexole			C9H15N3O	CCN1CCC2=C(CC1)OC(=N2)N	ZNXAJGZPUQOEDZ-UHFFFAOYSA-N	No	0.8	181.122	0
22291652	PHA-408			C29H27ClFN7O2	CN1CCN(CC1)C2=NC=C(C(=C2)C(=O)NC3=CC4=C(CCC5=C4N(N=C5C(=O)N)C6=CC=C(C=C6)F)C=C3)Cl	ZLEZHGHFWIHCGU-UHFFFAOYSA-N	No	3.8	559.19	0
23994	Zinc			Zn	[Zn]	HCHKCACWOHOZIP-UHFFFAOYSA-N	No	NA	63.929	0
172281	phenol-formaldehyde			C7H8O2	C=O.C1=CC=C(C=C1)O	SLGWESQGEUXWJQ-UHFFFAOYSA-N	Yes	NA	124.052	0
108138	Pentacaine			C22H34N2O3	CCCCCOC1=CC=CC(=C1)NC(=O)OC2CCCCC2N3CCCC3	HVYGHQWGUABUST-NHCUHLMSSA-N	No	5.1	374.257	0
7550	PYRIDOSTIGMINE BROMIDE	D00487		C9H13BrN2O2	C[N+]1=CC=CC(=C1)OC(=O)N(C)C.[Br-]	VNYBTNPBYXSMOO-UHFFFAOYSA-M	Yes	NA	260.016	0
135554528	Reprimun			C46H56N2O14	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NOCCOC5=CC=CC=C5)O)O)C	SYTUVFMLCUYKEL-CFLDOXKCSA-N	No	6.6	860.373	0
11980943	Tea extract			C50H50N4O26	CN1C=NC2C1C(=O)N(C(=O)N2C)C.C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O	NIEGILROZYGXMJ-UHFFFAOYSA-N	Yes	NA	1122.271	0
5353726	Lipoxin B			C20H32O5	CCCCCC(C(C=CC=CC=CC=CC(CCCC(=O)O)O)O)O	UXVRTOKOJOMENI-ICTGYCPSSA-N	No	3.1	352.225	0
136798006	Cuprolinic blue			C36H38CuN12O16S4	C[N+]1=CC=CC2=C1C3=NC4=NC(=NC5=C6C=CC=[N+](C6=C(N5)N=C7C8=C(C(=N7)N=C2N3)[N+](=CC=C8)C)C)C9=C4C=CC=[N+]9C.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].[Cu]	BURILXLVBMPCDV-UHFFFAOYSA-K	Yes	NA	1085.071	0
5282443	triprolidine	D08648	HMDB0014571	C19H22N2	CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3	CBEQULMOCCWAQT-WOJGMQOQSA-N	No	3.9	278.178	0
101590414	D-NMA			C7H16N4O2	CN(CCCC(C(=O)O)N)C(=N)N	XKCWNEVAXQCMGP-RXMQYKEDSA-N	No	-3.6	188.127	0
4673492	ZD-7155			C26H26N6O	CCC1=NC(=C2CCC(=O)N(C2=C1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CC	BFVNEYDCFJNLGN-UHFFFAOYSA-N	No	4.2	438.217	0
2856	NG 52			C16H19ClN6O	CC(C)N1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)Cl)NCCO	XZEFMZCNXDQXOZ-UHFFFAOYSA-N	No	2.9	346.131	0
101131478	3-chlorophenylhydrazone			C6H5ClN2	C1=CC(=CC(=C1)Cl)[NH+]=[N-]	RHQDDDXTJJEYKY-UHFFFAOYSA-N	No	3.4	140.014	0
72258	Deoxymannojirimycin	C10141		C6H13NO4	C1C(C(C(C(N1)CO)O)O)O	LXBIFEVIBLOUGU-KVTDHHQDSA-N	No	-2.3	163.084	0
6439280	1,2-Dosg			C43H76O8	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCC(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC	VZGIZLLBNVAMQT-YAFCTCPESA-N	No	14.3	720.554	0
130020	1,2-Dipalmitoyl-3-succinylglycerol			C39H72O8	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC	GNENAKXIVCYCIZ-PGUFJCEWSA-N	No	14	668.523	0
656506	Glucobrassicin	C05837		C16H20N2O9S2	C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O	DNDNWOWHUWNBCK-JZYAIQKZSA-N	No	-0.1	448.061	0
351795	3-Indoleacetonitrile	C02938	HMDB0006524	C10H8N2	C1=CC=C2C(=C1)C(=CN2)CC#N	DMCPFOBLJMLSNX-UHFFFAOYSA-N	No	1.6	156.069	0
121997	5-fluorodihydrouracil	C16630	HMDB0060402	C4H5FN2O2	C1C(C(=O)NC(=O)N1)F	RAIRJKWTBBDDAR-UHFFFAOYSA-N	No	-0.7	132.034	0
472335	Rubitecan	D04031		C20H15N3O6	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC=C(C5=C4)[N+](=O)[O-])O	VHXNKPBCCMUMSW-FQEVSTJZSA-N	No	0.8	393.096	0
57352175	651028-41-0			C53H102N2O9Si3	CC(CC(=CC(C)C(C(C)C=CC(CC(=O)C(C)C(C(C)C(=O)N(C)OC)O[Si](C)(C)C(C)(C)C)O)O[Si](C)(C)C(C)(C)C)C)C(C(C)C(C(C)C=CC=C)OC(=O)N)O[Si](C)(C)C(C)(C)C	UITGFBKENIBVNM-ZEQGTVPJSA-N	No	NA	994.689	0
137185910	Toxin C3		HMDB0033509	C10H17N7O12S2	C1C(C(C23N1C(=[N+](C(C2N=C(N3)N)COC(=O)NS(=O)(=O)O)[O-])N)(O)O)OS(=O)(=O)O	VZVIFCSIGSSLRG-UHFFFAOYSA-N	No	-7.7	491.038	0
119163	Sanazole			C7H11N5O4	COCCNC(=O)CN1C=NC(=N1)[N+](=O)[O-]	YKDRHKCETNMLHL-UHFFFAOYSA-N	No	-1.1	229.081	0
132287	Kin 804			C6H8N4O4	CONC(=O)CN1C=CN=C1[N+](=O)[O-]	RCVDYNSBNMVIKS-UHFFFAOYSA-N	No	-0.6	200.055	0
366729	KU-2285			C8H10F2N4O4	C1=CN(C(=N1)[N+](=O)[O-])CC(C(=O)NCCO)(F)F	VOXUFOPZGRTSJY-UHFFFAOYSA-N	No	-0.5	264.067	0
6438892	RK-28			C8H11N3O4	C1=CN(C(=N1)[N+](=O)[O-])COCC=CCO	OGIXVTVGRBZYJM-OWOJBTEDSA-N	No	-0.2	213.075	0
31477	Metipranolol	"C07915;D02374"	HMDB0015345	C17H27NO4	CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O	BQIPXWYNLPYNHW-UHFFFAOYSA-N	No	2.7	309.194	0
122253	Benzyl-alpha-galnac			C15H21NO6	CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)O	SKOZFDIGKDPQBO-QMIVOQANSA-N	No	-0.7	311.137	0
6438327	di-4-Anepps			C28H36N2O3S	CCCCN(CCCC)C1=CC2=C(C=C1)C=C(C=C2)C=CC3=CC=[N+](C=C3)CCCS(=O)(=O)[O-]	HAPJROQJVSPKCJ-UHFFFAOYSA-N	No	6.2	480.245	0
3032448	Talbot			As2O8Pb3	[O-][As](=O)([O-])[O-].[O-][As](=O)([O-])[O-].[Pb+2].[Pb+2].[Pb+2]	LFEUVBZXUFMACD-UHFFFAOYSA-H	Yes	NA	899.73	0
73264	Reactive Red 120			C44H30Cl2N14O20S6	C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)NC6=NC(=NC(=N6)Cl)NC7=C8C(=CC(=C7)S(=O)(=O)O)C=C(C(=C8O)N=NC9=CC=CC=C9S(=O)(=O)O)S(=O)(=O)O)Cl)O)S(=O)(=O)O	OVSNDJXCFPSPDZ-UHFFFAOYSA-N	No	6.4	1335.946	0
6093286	BARIUM HYDROXIDE	D03055		BaH2O2	[OH-].[OH-].[Ba+2]	RQPZNWPYLFFXCP-UHFFFAOYSA-L	Yes	NA	171.911	0
16637	N-ISOPROPYLACRYLAMIDE			C6H11NO	CC(C)NC(=O)C=C	QNILTEGFHQSKFF-UHFFFAOYSA-N	No	0.9	113.084	0
119409	Desmethylmaprotiline		HMDB0060993	C19H21N	C1CC2(C3=CC=CC=C3C1C4=CC=CC=C42)CCCN	IFHUOEQJTQWFGJ-UHFFFAOYSA-N	No	4.1	263.167	0
46891794	383907-33-3			C47H82NaO13P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC.[Na+]	NHSOICFDOXKHEC-RLELAUCMSA-M	Yes	NA	908.539	0
107853	N-Hydroxymethyl-N-methylformamide	C11488		C3H7NO2	CN(CO)C=O	KOCFTADHOAAXFC-UHFFFAOYSA-N	No	-0.8	89.048	0
108218	103974-29-4	C11490	HMDB0041942	C7H12N2O4S	CC(=O)NC(CSC(=O)NC)C(=O)O	MXRPNYMMDLFYDL-YFKPBYRVSA-N	No	-0.6	220.052	0
10328	Indoline			C8H9N	C1CNC2=CC=CC=C21	LPAGFVYQRIESJQ-UHFFFAOYSA-N	No	1.9	119.073	0
3033702	SPIRAPRILAT	D03775		C20H26N2O5S2	CC(C(=O)N1CC2(CC1C(=O)O)SCCS2)NC(CCC3=CC=CC=C3)C(=O)O	FMMDBLMCSDRUPA-BPUTZDHNSA-N	No	0.3	438.128	0
13134	Dimethyl hydrogen phosphate		HMDB0061734	C2H7O4P	COP(=O)(O)OC	KKUKTXOBAWVSHC-UHFFFAOYSA-N	No	-1.2	126.008	0
249266	2-CHLOROBIPHENYL	C14353		C12H9Cl	C1=CC=C(C=C1)C2=CC=CC=C2Cl	LAXBNTIAOJWAOP-UHFFFAOYSA-N	No	4.5	188.039	0
87425	5-Phenyl-1H-tetrazole			C7H6N4	C1=CC=C(C=C1)C2=NNN=N2	MARUHZGHZWCEQU-UHFFFAOYSA-N	No	1.1	146.059	0
39676	VINCLOZOLIN	C10981		C12H9Cl2NO3	CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C	FSCWZHGZWWDELK-UHFFFAOYSA-N	No	3.1	284.996	0
8227	Pyrodone	C18795		C17H25NO2	CCCCC(CC)CN1C(=O)C2C3CC(C2C1=O)C=C3	WLLGXSLBOPFWQV-UHFFFAOYSA-N	No	3.4	275.189	0
119359	2-DCO-2-Me-butenoate	C14206		C12H11Cl2NO4	CC(C=C)(C(=O)O)OC(=O)NC1=CC(=CC(=C1)Cl)Cl	KTXGWKXVQGCPAR-UHFFFAOYSA-N	No	3.4	303.007	0
115209	Vinclozolin M2	C14207		C11H11Cl2NO2	CC(C=C)(C(=O)NC1=CC(=CC(=C1)Cl)Cl)O	FBYYIBNYONAZCU-UHFFFAOYSA-N	No	2.7	259.017	0
48599	Azoxy 1-procarbazine			C12H17N3O2	CC(C)NC(=O)C1=CC=C(C=C1)C[N+](=NC)[O-]	JKKVUULNHHEDHE-UHFFFAOYSA-N	No	1.5	235.132	0
3526	Iminoctadine	C10997		C18H41N7	C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N	RONFGUROBZGJKP-UHFFFAOYSA-N	No	1.7	355.342	0
20848918	5-Phosphoribosyl 1-pyrophosphate			C5H8O14P3-5	C(C1C(C(C(O1)OP(=O)([O-])OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]	PQGCEDQWHSBAJP-TXICZTDVSA-I	No	-6.2	384.913	-5
104942	3,3',4,4',5,5'-Hexabromobiphenyl			C12H4Br6	C1=C(C=C(C(=C1Br)Br)Br)C2=CC(=C(C(=C2)Br)Br)Br	UXOOFXUEODCAIP-UHFFFAOYSA-N	No	7.7	627.535	0
460129	azaserine	"D03032;C19194"		C5H7N3O4	C(C(C(=O)O)N)OC(=O)C=[N+]=[N-]	MZZGOOYMKKIOOX-VKHMYHEASA-N	No	-3.2	173.044	0
10614	TRIPHENYLMETHANE			C19H16	C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3	AAAQKTZKLRYKHR-UHFFFAOYSA-N	No	5.3	244.125	0
189729	CERONAPRIL	D03440		C21H33N2O6P	C1CC(N(C1)C(=O)C(CCCCN)OP(=O)(CCCCC2=CC=CC=C2)O)C(=O)O	IFYLTXNCFVRALQ-OALUTQOASA-N	No	-0.7	440.208	0
62940	TRIAMTERENE AND HYDROCHLOROTHIAZIDE			C19H19ClN10O4S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl.C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N	XZRKEDHJXXLVSK-UHFFFAOYSA-N	Yes	NA	550.072	0
5283139	Thromboxane A3			C20H30O5	CCC=CCC(C=CC1C(C2CC(O2)O1)CC=CCCCC(=O)O)O	NMZKLLJQNNTBRJ-OIXZZONUSA-N	No	2.9	350.209	0
6347	Isocyanic acid			CHNO	C(=N)=O	OWIKHYCFFJSOEH-UHFFFAOYSA-N	No	1	43.006	0
21643653	1H-pyrazolo[4,3-b]pyridine			C6H5N3	C1=CC2=C(C=NN2)N=C1	AMFYRKOUWBAGHV-UHFFFAOYSA-N	No	0.6	119.048	0
146826	KC-764			C14H15N3O	CC1=NN2C=CC=CC2=C1C(=O)C3=CNCCC3	SLMUMPSLUWOXAO-UHFFFAOYSA-N	No	1.8	241.122	0
5353584	dihydrotachysterol			C28H46O	CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O	ILYCWAKSDCYMBB-ZJGOHBTISA-N	No	7.7	398.355	0
166565	Binfloxacin	D03118		C19H22FN3O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN4CCC3CC4)F)C(=O)O	UBGCCYGMLOBJOJ-UHFFFAOYSA-N	No	0	359.165	0
445084	sciadonic acid			C20H34O2	CCCCCC=CCC=CCCCCC=CCCCC(=O)O	PRHHYVQTPBEDFE-URZBRJKDSA-N	No	6.7	306.256	0
5280644	Bovinic acid	C04056	"HMDB0003797;HMDB0005047;HMDB0005048"	C18H32O2	CCCCCCC=CC=CCCCCCCCC(=O)O	JBYXPOFIGCOSSB-GOJKSUSPSA-N	No	7.1	280.24	0
10166343	Laminin peptide			C25H44N6O8	CCC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(C)C)N	YIYCUMYWGOOSNU-FMZZOXHWSA-N	No	-3.2	556.322	0
23668817	137-16-6			C15H28NNaO3	CCCCCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]	KSAVQLQVUXSOCR-UHFFFAOYSA-M	Yes	NA	293.197	0
16130476	Human Defensin NP-1			C150H222N44O38S6	CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N3)CC5=CC=C(C=C5)O)NC(=O)C(C)N)C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)CC)CC6=CC=C(C=C6)O)CCC(=O)N)CCCNC(=N)N)CC(C)C)CC7=CNC8=CC=CC=C87)C)CC9=CC=CC=C9)C(=O)N1)C)C(C)CC)CCCNC(=N)N)C(C)O)CC1=CC=C(C=C1)O)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)C	KRJOFJHOZZPBKI-KSWODRSDSA-N	No	-4.8	3440.515	0
2236	Aristolochic acid	C08469		C17H11NO7	COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O	BBFQZRXNYIEMAW-UHFFFAOYSA-N	No	3.6	341.054	0
263373	2-([1,1'-Biphenyl]-2-yl)acetic acid			C14H12O2	C1=CC=C(C=C1)C2=CC=CC=C2CC(=O)O	YWPABLWXCWUIIT-UHFFFAOYSA-N	No	3.2	212.084	0
451380	beta-D-FddC			C9H12FN3O3	C1CC(OC1CO)N2C=C(C(=NC2=O)N)F	QBEIABZPRBJOFU-CAHLUQPWSA-N	No	-1.1	229.086	0
138562	1,2-Oxathiolane			C3H6OS	C1COSC1	OOFGXDQWDNJDIS-UHFFFAOYSA-N	No	0.6	90.014	0
6372	CHLORODIFLUOROMETHANE	C19361		CHClF2	C(F)(F)Cl	VOPWNXZWBYDODV-UHFFFAOYSA-N	No	1.8	85.973	0
449215	L-Cycloserine	D04706		C3H6N2O2	C1C(C(=O)NO1)N	DYDCUQKUCUHJBH-REOHCLBHSA-N	No	-1.5	102.043	0
111307	L-Leucinol			C6H15NO	CC(C)CC(CO)N	VPSSPAXIFBTOHY-LURJTMIESA-N	No	0.4	117.115	0
18411341	dodecylglycerol			C15H32O3	CCCCCCCCCCCCC(C(CO)O)O	HISQRFFCSVGSGI-UHFFFAOYSA-N	No	4.4	260.235	0
2234	Argininamide			C6H15N5O	C(CC(C(=O)N)N)CN=C(N)N	ULEBESPCVWBNIF-UHFFFAOYSA-N	No	-2.6	173.128	0
13629211	Bz-Pro-Phe-Arg-pNA			C33H38N8O6	C1CC(N(C1)C(=O)C2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-]	IDSFNACJZVHKIB-KCHLEUMXSA-N	No	2.5	642.291	0
135537060	Ampligen			C28H40N9O25P3	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	KNUXHTWUIVMBBY-JRJYXWDASA-N	Yes	NA	995.135	0
9916275	Acid red 52	C20348		C27H29N2NaO7S2	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]	SXQCTESRRZBPHJ-UHFFFAOYSA-M	Yes	NA	580.131	0
14559044	Calcium pidolate	D07605		C10H12CaN2O6	C1CC(=O)NC1C(=O)[O-].C1CC(=O)NC1C(=O)[O-].[Ca+2]	YQFZERWESBDNRJ-QHTZZOMLSA-L	Yes	NA	296.032	0
160380	25,26,26,26,27,27,27-Heptafluorocholesterol			C27H39F7O	CC(CCCC(C(F)(F)F)(C(F)(F)F)F)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	DUAIJEYNEJQOCE-OLSVQSNTSA-N	No	9.3	512.289	0
91553	6160-80-1	C11584		C16H16O9	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	ARQXEQLMMNGFDU-JHZZJYKESA-N	No	-0.5	352.079	0
188428	Swipe			C24H17Br2ClI2N2O5	CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.C1=C(C=C(C(=C1Br)O)Br)C#N.C1=C(C=C(C(=C1I)O)I)C#N	KKOAUIYXYLSWLA-UHFFFAOYSA-N	Yes	NA	861.726	0
5283133	20-trifluoro Leukotriene B4			C20H29F3O4	C(CCC(F)(F)F)CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	YKIRCSCMMMEEDI-QAASZIRWSA-N	No	4.3	390.202	0
7896	1,3-BUTANEDIOL	"C20335;D10695"	HMDB0031320	C4H10O2	CC(CCO)O	PUPZLCDOIYMWBV-UHFFFAOYSA-N	No	-0.4	90.068	0
6336505	Cefuzonam	D03432		C16H15N7O5S4	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O	CXHKZHZLDMQGFF-ZSDSSEDPSA-N	No	-0.2	513.002	0
65332	PIPECURONIUM BROMIDE	D00764		C35H62Br2N4O4	CC(=O)OC1CC2CCC3C(C2(CC1N4CC[N+](CC4)(C)C)C)CCC5(C3CC(C5OC(=O)C)N6CC[N+](CC6)(C)C)C.[Br-].[Br-]	TXWBOBJCRVVBJF-YTGGZNJNSA-L	Yes	NA	762.312	0
3083391	Elatoside F			C52H84O21	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C	MLIQJRVPWRKGIO-BIRDKCKZSA-N	No	1	1044.551	0
3083469	Elatoside E			C46H74O16	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)O)C	QISCHUABGXFSHX-JZBACSTASA-N	No	2.8	882.498	0
5268	Spiroxatrine			C22H25N3O3	C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4	JVGBTTIJPBFLTE-UHFFFAOYSA-N	No	3.1	379.19	0
126332	beta-Apopolygamatin			C21H18O6	COC1=C(C2=C(CC3=C(C2C4=CC5=C(C=C4)OCO5)C(=O)OC3)C=C1)OC	URJOZSLMTIRWFW-QGZVFWFLSA-N	No	2.9	366.11	0
9833946	Chromium, compd. with copper (1:1)			CrCu	[Cr].[Cu]	GXDVEXJTVGRLNW-UHFFFAOYSA-N	Yes	NA	114.87	0
181526	Polymaltose			C12H22O11	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O	DKXNBNKWCZZMJT-WUJBLJFYSA-N	No	-5	342.116	0
131750211	Intrafer			C18H38FeO19	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O.O.O.O.[Fe]	JICBXNUMUPJKLZ-KDXXRCKWSA-N	Yes	NA	614.136	0
12818200	GLIBORNURIDE			C18H26N2O4S	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C	RMTYNAPTNBJHQI-LLDVTBCESA-N	No	3.2	366.161	0
87383810	acetaldehyde pyruvate			C5H6O4	CC(=O)C(=O)OCC=O	JQZIMULKJBYVEJ-UHFFFAOYSA-N	No	-0.5	130.027	0
441314	MIGLITOL	"C07708;D00625"	HMDB0014634	C8H17NO5	C1C(C(C(C(N1CCO)CO)O)O)O	IBAQFPQHRJAVAV-ULAWRXDQSA-N	No	-2.6	207.111	0
159976	Azaphen			C16H21Cl2N5O	CN1CCN(CC1)C2=NN=C3C(=C2)N(C4=CC=CC=C4O3)C.Cl.Cl	ZZVWCKAYZSAUKR-UHFFFAOYSA-N	Yes	NA	369.112	0
7490	100-22-1			C10H16N2	CN(C)C1=CC=C(C=C1)N(C)C	CJAOGUFAAWZWNI-UHFFFAOYSA-N	No	2.6	164.131	0
5312688	Ximenynic acid			C18H30O2	CCCCCCC=CC#CCCCCCCCC(=O)O	VENIIVIRETXKSV-BQYQJAHWSA-N	No	6.6	278.225	0
98487	3-Methoxybenzamide			C8H9NO2	COC1=CC=CC(=C1)C(=O)N	VKPLPDIMEREJJF-UHFFFAOYSA-N	No	0.9	151.063	0
159762	Sodium percarbonate			C2H6Na4O12	C(=O)([O-])[O-].C(=O)([O-])[O-].OO.OO.OO.[Na+].[Na+].[Na+].[Na+]	MSLRPWGRFCKNIZ-UHFFFAOYSA-J	Yes	NA	313.945	0
3080695	Percarbonate			CNaO4-	C(=O)([O-])O[O-].[Na+]	MWNQXXOSWHCCOZ-UHFFFAOYSA-L	Yes	NA	98.969	-1
4202	minoxidil sulfate			C9H15N5O4S	C1CCN(CC1)C2=CC(=[N+](C(=N2)N)OS(=O)(=O)[O-])N	OEOLOEUAGSPDLT-UHFFFAOYSA-N	No	1.8	289.084	0
9394	Benzoquinonium		HMDB0040436	C34H50N4O2+2	CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC2=CC=CC=C2)CC3=CC=CC=C3	YERABYSOHUZTPQ-UHFFFAOYSA-P	No	5.7	546.393	2
6850745	Thyme oil			C50H82O4	CC1=CCC(CC1)C(C)(C)O.CC1=CC=C(C=C1)C(C)C.CC1=CC(=C(C=C1)C(C)C)O.CC(C)C12CCC(C1C2)(C)O.CC(=CCCC(C)(C=C)O)C	VOHUWOUGEDDNDQ-UHFFFAOYSA-N	Yes	NA	746.621	0
7463	P-CYMENE	C06575	HMDB0005805	C10H14	CC1=CC=C(C=C1)C(C)C	HFPZCAJZSCWRBC-UHFFFAOYSA-N	No	4.1	134.11	0
7461	GAMMA-TERPINENE	C09900	HMDB0005806	C10H16	CC1=CCC(=CC1)C(C)C	YKFLAYDHMOASIY-UHFFFAOYSA-N	No	2.8	136.125	0
29950	Phenyl valerate			C11H14O2	CCCCC(=O)OC1=CC=CC=C1	MVIMPQVBUPCHEV-UHFFFAOYSA-N	No	3.3	178.099	0
9738	MIPAFOX	C19008		C6H16FN2OP	CC(C)NP(=O)(NC(C)C)F	UOSHUBFBCPGQAY-UHFFFAOYSA-N	No	1	182.098	0
26365	Bromadryl			C18H23BrClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Br)OCC[NH+](C)C.[Cl-]	JUOZATSMKDYYGH-UHFFFAOYSA-N	Yes	NA	383.065	0
36920	TERTATOLOL	D07182	HMDB0042026	C16H25NO2S	CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O	HTWFXPCUFWKXOP-UHFFFAOYSA-N	No	2.7	295.161	0
89597	Pigment Yellow 81			C36H32Cl4N6O4	CC1=CC(=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C(=C2)Cl)C3=CC(=C(C=C3Cl)N=NC(C(=O)C)C(=O)NC4=C(C=C(C=C4)C)C)Cl)Cl)C	GPWXTTPSHZOIKO-UHFFFAOYSA-N	No	10.8	754.121	0
19088577	KW-3635			C26H21N2O3-	CC1=CC2=C(C=C1C)N(C=N2)CC=C3C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)[O-]	WZXFXUCKNJCHJG-ZVBGSRNCSA-M	No	5.4	409.155	-1
2735067	Sodium dodecanoate			C12H23NaO2	CCCCCCCCCCCC(=O)[O-].[Na+]	BTURAGWYSMTVOW-UHFFFAOYSA-M	Yes	NA	222.16	0
12001895	Myricerone			C30H46O4	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)CO)C(=O)O)C	WVGVTIMZQLYBLX-SXOOSYOQSA-N	No	5.8	470.34	0
168589	26701-37-1			C9H21N3O4	CC(C(=O)O)N.C(CCN)CC(C(=O)O)N	RVLOMLVNNBWRSR-KNIFDHDWSA-N	Yes	NA	235.153	0
72682693	b-Heparin		HMDB0000632	C18H31NO14S	CCC1C(C(C(OC1C(=O)O)COC2C(C(OC(C2OS(=O)(=O)O)CO)OC)NC(=O)C)O)O	DYTJJIPHSVVNGF-UHFFFAOYSA-N	No	-3.2	517.147	0
93484	Panaxytriol		HMDB0031928	C17H26O3	CCCCCCCC(C(CC#CC#CC(C=C)O)O)O	RDIMTXDFGHNINN-UHFFFAOYSA-N	No	3.5	278.188	0
9997	1,3-Butadiyne			C4H2	C#CC#C	LLCSWKVOHICRDD-UHFFFAOYSA-N	No	0.8	50.016	0
79141	1,2-Decanediol			C10H22O2	CCCCCCCCC(CO)O	YSRSBDQINUMTIF-UHFFFAOYSA-N	No	2.9	174.162	0
123437	3-Nonyn-1-ol			C9H16O	CCCCCC#CCCO	TZZVRLFUTNYDEG-UHFFFAOYSA-N	No	2.7	140.12	0
219050	Roxindole			C23H26N2O	C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O	HGEYJZMMUGWEOT-UHFFFAOYSA-N	No	4.6	346.205	0
6450363	Asialo GM1			C62H114N2O23	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	VELGMVLNORPMAO-JTFNWEOFSA-N	No	6.5	1254.781	0
62937	Metoprolol succinate	D00635		C34H56N2O10	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.C(CC(=O)O)C(=O)O	RGHAZVBIOOEVQX-UHFFFAOYSA-N	Yes	NA	652.393	0
5460183	Cob(III)alamin		HMDB0002174	C62H88CoN13O14P-2	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]	FEZWOUWWJOYMLT-DSRCUDDDSA-L	Yes	NA	1328.564	-2
9571109	PS 15			C14H20Cl3N5O2	CC(C)N=C(N)N=C(N)NOCCCOC1=CC(=C(C=C1Cl)Cl)Cl	LXMYLZNSNKNNEJ-UHFFFAOYSA-N	No	3.3	395.068	0
5460920	2,6-diaminohexanoate			C6H13N2O2-	C(CCN)CC(C(=O)[O-])N	KDXKERNSBIXSRK-UHFFFAOYSA-M	No	-2.4	145.098	-1
6419921	Doxepin Hydrochloride	D00814		C19H22ClNO	CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl	MHNSPTUQQIYJOT-SJDTYFKWSA-N	Yes	NA	315.139	0
6442252	Doxepin pamoate			C61H58N2O8	CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31.CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	FNPCCWKLUMHENC-LEKJNYAPSA-N	Yes	NA	946.419	0
57514438	ML-10			C9H15FO4	CC(CCCCCF)(C(=O)O)C(=O)O	BOYGOAXVKOOCKN-UHFFFAOYSA-N	No	1.8	206.095	0
68879	Oxindanac			C17H14O4	C1CC2=C(C1C(=O)O)C=C(C(=C2)C(=O)C3=CC=CC=C3)O	XMTKXTUIUKKGIL-UHFFFAOYSA-N	No	3.3	282.089	0
135412736	Cyadox			C12H9N5O3	C1=CC=C2C(=C1)[N+](=CC(=[N+]2[O-])C=NNC(=O)CC#N)[O-]	MBCZYLSVSCJJJQ-VGOFMYFVSA-N	No	-1.3	271.071	0
5104	roxarsone	D05771	HMDB0033205	C6H6AsNO6	C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O	XMVJITFPVVRMHC-UHFFFAOYSA-N	No	NA	262.941	0
21853	tocamphyl	D01640		C23H37NO6	CC1=CC=C(C=C1)C(C)OC(=O)C2(CCC(C2(C)C)C(=O)O)C.C(CO)NCCO	WSEQDEFUEFCRLT-UHFFFAOYSA-N	Yes	NA	423.262	0
16130189	Magainin-2			C114H180N30O29S	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)O)NC(=O)CN	MGIUUAHJVPPFEV-ABXDCCGRSA-N	No	-7.4	2466.329	0
115219	Ici 198615			C28H28N4O6S	COC1=C(C=CC(=C1)C(=O)NS(=O)(=O)C2=CC=CC=C2)CN3C4=C(C=CC(=C4)NC(=O)OC5CCCC5)C=N3	YRCPIXCRSAKRGM-UHFFFAOYSA-N	No	4.4	548.173	0
65512	51-59-2		HMDB0060602	C9H9NO4	CC(=O)NC1=CC(=C(C=C1)O)C(=O)O	GEFDRROBUCULOD-UHFFFAOYSA-N	No	1.6	195.053	0
18676510	tetracalcium phosphate			Ca4O4P+5	[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2]	FDFYYWMHPJTGEO-UHFFFAOYSA-K	Yes	NA	254.804	5
114750	Taltirelin			C17H23N7O5	CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N	LQZAIAZUDWIVPM-SRVKXCTJSA-N	No	-3	405.176	0
192776	4,4'-Biphenylbis(diazonium)			C12H8N4+2	C1=CC(=CC=C1C2=CC=C(C=C2)[N+]#N)[N+]#N	HJBUBXIDMQBSQW-UHFFFAOYSA-N	No	5.7	208.075	2
67598	1,5-Difluoro-2,4-dinitrobenzene			C6H2F2N2O4	C1=C(C(=CC(=C1[N+](=O)[O-])F)F)[N+](=O)[O-]	VILFTWLXLYIEMV-UHFFFAOYSA-N	No	1.8	203.998	0
111804	PONCEAU MX			C18H16N2O7S2	CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C	YYYARFHFWYKNLF-UHFFFAOYSA-N	No	3.4	436.04	0
12586	1,3-DIOXOLANE			C3H6O2	C1COCO1	WNXJIVFYUVYPPR-UHFFFAOYSA-N	No	-0.4	74.037	0
122080	CyCam			C44H57N7O6	CC(C1C(=O)NCCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5	YHVHQZYJGWGAKN-ZUWUZHNASA-N	No	4.3	779.437	0
135849771	Folvron			C19H19FeN7O10S	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.[O-]S(=O)(=O)[O-].[Fe+2]	MRKVHCACWFDLPW-LTCKWSDVSA-L	Yes	NA	593.026	0
65984	Nexopamil			C24H40N2O3	CCCCCCN(C)CCCC(C#N)(C1=CC(=C(C(=C1)OC)OC)OC)C(C)C	SKDZEFVVFACNLS-DEOSSOPVSA-N	No	4.2	404.304	0
161333	methoxyacetate			C3H5O3-	COCC(=O)[O-]	RMIODHQZRUFFFF-UHFFFAOYSA-M	No	0.3	89.024	-1
128828	B 823-08	C15664		C16H14F3N3OS	CC1=C(C=CN=C1CSC2=NC3=C(N2)C=C(C=C3)C(F)(F)F)OC	CEXGUUCQSXKHRS-UHFFFAOYSA-N	No	4	353.081	0
11608009	3-(Aminomethyl)-2H-chromen-2-one			C10H9NO2	C1=CC=C2C(=C1)C=C(C(=O)O2)CN	AUUIARVPJHGTSA-UHFFFAOYSA-N	No	1.3	175.063	0
25091011	Antagonist D			C79H109N19O12	CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)C8CCCN8C(=O)C(CCCN=C(N)N)N	XVOCEQLNJQGCQG-ACRSGXKRSA-N	No	3.4	1515.85	0
16129699	Murodermin			C257H375N73O83S7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CC4=CC=C(C=C4)O)CC(=O)O)CC5=CC=C(C=C5)O)CO)CO)NC(=O)CNC(=O)C6CCCN6C(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)N)C(=O)NC(C(=O)NC(C(=O)N1)CC8=CN=CN8)CCSC)C(C)C)CC(=O)N)CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC9CSSCC(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC9=O)C(C)C)C(C)CC)CC1=CC=C(C=C1)O)CO)CC(=O)O)CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)O)CC1=CC=C(C=C1)O)CO)CC(=O)O)CC(C)C)CO)CCC(=O)O	WLGOTMXHWBRTJA-GACYYNSASA-N	No	-16.7	6037.548	0
86340682	omega-Nitro-L-arginine benzyl			C13H20N5O4+	C1=CC=C(C=C1)COC(=O)C(CCCN=C(N)N[N+](=O)O)N	ITKBKNYNRNQPHE-NSHDSACASA-N	No	0.6	310.152	1
57339952	Somatostatin 25			C127H191N37O34S3	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C7CCCN7C(=O)C(CC(=O)N)NC(=O)C(CO)N)C(=O)O)CO)C(C)O)CC8=CC=CC=C8)O	ULSWSROTDLVALI-YJEPMDBQSA-N	No	-11.9	2875.355	0
133082063	Apitoxin			C129H224N38O31	CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CNC(=O)N)C(=O)N(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN	PZEUTLIKVUEDLB-UHFFFAOYSA-N	No	-1.3	2802.715	0
13588	2-CYCLOPENTEN-1-ONE			C5H6O	C1CC(=O)C=C1	BZKFMUIJRXWWQK-UHFFFAOYSA-N	No	0.5	82.042	0
5483	tiopronin	"C12876;D01430"		C5H9NO3S	CC(C(=O)NCC(=O)O)S	YTGJWQPHMWSCST-UHFFFAOYSA-N	No	-0.1	163.03	0
11737328	N-Benzyl-D-glucamine			C13H21NO5	C1=CC=C(C=C1)CNCC(C(C(C(CO)O)O)O)O	GXNAHMSFQNFFSO-UMSGYPCISA-N	No	-1.9	271.142	0
105107	BGDTC			C14H21NO5S2	C1=CC=C(C=C1)CN(CC(C(C(C(CO)O)O)O)O)C(=S)S	SCJXRYDTCFHSQX-UMSGYPCISA-N	No	-0.8	347.086	0
80037	4-Amino-2,6-dichlorophenol			C6H5Cl2NO	C1=C(C=C(C(=C1Cl)O)Cl)N	KGEXISHTCZHGFT-UHFFFAOYSA-N	No	2.4	176.975	0
164975	UNII-6Q5H398H7Q			C7H13NO3S	CC(=O)NC(C(=O)O)C(C)(C)S	MNNBCKASUFBXCO-RXMQYKEDSA-N	No	0.1	191.062	0
7357	Triethylborane			C6H15B	B(CC)(CC)CC	LALRXNPLTWZJIJ-UHFFFAOYSA-N	No	NA	98.127	0
135625277	7-BH4			C9H15N5O3	CC(C(C1CNC2=C(N1)N=C(NC2=O)N)O)O	UUJCZDAMSPXYEU-FKZODXBYSA-N	No	-1.9	241.117	0
135476778	4a-Hydroxytetrahydrobiopterin		"HMDB0002281;HMDB0012482"	C9H15N5O4	CC(C(C1CN=C2C(N1)(C(=O)NC(=N2)N)O)O)O	KJKIEFUPAPPGBC-UHFFFAOYSA-N	No	-3.7	257.112	0
9576413	Naloxonazine			C38H42N4O6	C=CCN1CCC23C4C(=NN=C5CCC6(C7CC8=C9C6(C5OC9=C(C=C8)O)CCN7CC=C)O)CCC2(C1CC1=C3C(=C(C=C1)O)O4)O	AJPSBXJNFJCCBI-YOHUGVJRSA-N	No	4	650.31	0
5491896	Enkephalin-leu, ala(2)-ser(6)-			C32H44N6O9	CC(C)CC(C(=O)NC(CO)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	XEKYMJYXJCEDGQ-DDFGHHCKSA-N	No	-2.3	656.317	0
163608	Diethylamine dinitric oxide adduct			C4H12N2O	CCNCC.N=O	UOWHQKQTGZCVNP-UHFFFAOYSA-N	Yes	NA	104.095	0
197392	Rhizoferrin			C16H24N2O12	C(CCNC(=O)CC(CC(=O)O)(C(=O)O)O)CNC(=O)CC(CC(=O)O)(C(=O)O)O	KUYCNLUJQMRORQ-IYBDPMFKSA-N	No	-4	436.133	0
373677	Colupulone			C25H36O4	CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O	UNCDMWKTFLUPHZ-UHFFFAOYSA-N	No	6.5	400.261	0
73672	Isoxaben	C18504		C18H24N2O4	CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC	PMHURSZHKKJGBM-UHFFFAOYSA-N	No	3.9	332.174	0
9840777	Ropidoxuridine	D08992		C9H11IN2O4	C1C(C(OC1N2C=C(C=NC2=O)I)CO)O	XIJXHOVKJAXCGJ-XLPZGREQSA-N	No	-0.5	337.976	0
131770449	Lc3Cer		HMDB0062485	C40H72N2O18	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O	IZUGJFIVXAZJFA-XGICGGKUSA-N	No	0.2	868.478	0
335257	arginylvaline		HMDB0028722	C11H23N5O3	CC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)N	DAQIJMOLTMGJLO-UHFFFAOYSA-N	No	-4.6	273.18	0
15129	NORACYMETHADOL		"HMDB0061036;HMDB0061169"	C22H29NO2	CCC(C(CC(C)NC)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	VWCUGCYZZGRKEE-UHFFFAOYSA-N	No	3.8	339.22	0
170384	4-Amino-1-ethyl-2,2-diphenylpentyl acetate		HMDB0061138	C21H27NO2	CCC(C(CC(C)N)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	FYQILXMAOLDNOY-UHFFFAOYSA-N	No	3.3	325.204	0
39371	LAAM hydrochloride	D00840		C23H32ClNO2	CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl	UXBPQRGCVJOTNT-COBSGTNCSA-N	Yes	NA	389.212	0
3033654	Panomifene			C25H24F3NO2	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C(F)(F)F)C3=CC=C(C=C3)OCCNCCO	MHXVDXXARZCVRK-WCWDXBQESA-N	No	6.1	427.176	0
9884817	GR79236			C15H21N5O5	C1CC(C(C1)O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	GYWXTRVEUURNEW-TVDBPQCTSA-N	No	-0.1	351.154	0
10463381	Flurithromycin ethylsuccinate			C43H74FNO16	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)(C)F)C)O)(C)O	GFIQERTUSVTTRE-HCTDEEJFSA-N	No	3.5	879.499	0
38521	GUANADREL	"C07035;D08029"	HMDB0014371	C10H19N3O2	C1CCC2(CC1)OCC(O2)CN=C(N)N	HPBNRIOWIXYZFK-UHFFFAOYSA-N	No	0	213.148	0
176170	6-Hydroxydopamine hydrobromide			C8H12BrNO3	C1=C(C(=CC(=C1O)O)O)CCN.Br	MLACDGUOKDOLGC-UHFFFAOYSA-N	Yes	NA	249	0
25195380	vitamin B12s		HMDB0003429	C62H89CoN13O14P-	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]	FEZWOUWWJOYMLT-DSRCUDDDSA-M	Yes	NA	1329.572	-1
71306319	MeCbl		HMDB0002274	C63H91CoN13O14P-3	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]	LTQFDFMSKDNADX-WZHZPDAFSA-L	Yes	NA	1343.588	-3
60352	Prinomide	C10958		C15H13N3O2	CN1C=CC=C1C(=O)C(C#N)C(=O)NC2=CC=CC=C2	KBQUAIAGRLAZGP-UHFFFAOYSA-N	No	2.2	267.101	0
3689	Ifenprodil	D08064		C21H27NO2	CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3	UYNVMODNBIQBMV-UHFFFAOYSA-N	No	3.9	325.204	0
12905177	Sodium sulfosuccinate			C4H4Na2O7S	C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Na+].[Na+]	JMGZBMRVDHKMKB-UHFFFAOYSA-L	Yes	NA	241.947	0
472011	Copper chelate			C12H12CuN3O4+	C1=CC=NC(=C1)C(=O)[N-]C(=O)C2=CC=CC=N2.O.O.[Cu+2]	WRUAICTXEZSEOS-UHFFFAOYSA-M	Yes	NA	325.012	1
61819	CUPRIC NITRILOTRIACETATE			C6H6CuNO6-	C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Cu+2]	KHWIJHRBPWWNAJ-UHFFFAOYSA-K	Yes	NA	250.949	-1
87256517	propionate dihydrate			C3H10O4	CCC(=O)O.O.O	PPQFUDZMTNGHBJ-UHFFFAOYSA-N	Yes	NA	110.058	0
104836	Plicatic acid	C10873		C20H22O10	COC1=CC(=CC(=C1O)O)C2C3=CC(=C(C=C3CC(C2(C(=O)O)O)(CO)O)OC)O	PGFBYAIGHPJFFJ-PWIZWCRZSA-N	No	0.9	422.121	0
71436830	Mammea B/AB		HMDB0030782	C22H28O5	CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)C(C)CC)O	PQMOXTJVIYEOQL-UHFFFAOYSA-N	No	5.6	372.194	0
9859191	Calcium pyruvate			C6H6CaO6	CC(=O)C(=O)[O-].CC(=O)C(=O)[O-].[Ca+2]	UZWMCCLZMHPPKW-UHFFFAOYSA-L	Yes	NA	213.979	0
54682507	7-Hydroxywarfarin		HMDB0140988	C19H16O5	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C=C(C=C3)O)OC2=O)O	SKFYEJMLNMTTJA-UHFFFAOYSA-N	No	2.3	324.1	0
54697550	8-Hydroxywarfarin		"HMDB0140990;HMDB0142603"	C19H16O5	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C(=CC=C3)O)OC2=O)O	BHBOXPNWDGYJNB-UHFFFAOYSA-N	No	2.3	324.1	0
54692492	10-Hydroxywarfarin		HMDB0140992	C19H16O5	CC(=O)C(C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O)O	BPZSPAZBZFZZBN-UHFFFAOYSA-N	No	1.6	324.1	0
10246110	2-Hydroxyclomipramine		HMDB0060718	C19H23ClN2O	CN(C)CCCN1C2=CC=CC=C2CCC3=CC(=C(C=C31)Cl)O	QXZNSJJZRXNDJQ-UHFFFAOYSA-N	No	4.8	330.15	0
369942	NSC642309			C24H21NO8S	CSC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)O)O)O)NC(=O)C4=CC(=C(C(=C4)O)O)O	YYOVLMOKLNEIBB-UHFFFAOYSA-N	No	1.4	483.099	0
65327	Desipramine hydrochloride	D00812		C18H23ClN2	CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	XAEWZDYWZHIUCT-UHFFFAOYSA-N	Yes	NA	302.155	0
135398695	Dyspropterin	C03684	HMDB0001195	C9H11N5O3	CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N	WBJZXBUVECZHCE-UHFFFAOYSA-N	No	-1.7	237.086	0
2921179	V-165			C15H9N5O5S2	C1=CC(=CC=C1C2C3=C(NC(=S)NC3=O)OC4=C2C(=O)NC(=S)N4)[N+](=O)[O-]	UYLYXNZSRMQYRO-UHFFFAOYSA-N	No	0.6	403.005	0
11495	3,4-Dichlorophenoxyacetic acid			C8H6Cl2O3	C1=CC(=C(C=C1OCC(=O)O)Cl)Cl	SNYRXHULAWEECU-UHFFFAOYSA-N	No	2.8	219.969	0
7853	ALLYLAMINE		HMDB0168957	C3H7N	C=CCN	VVJKKWFAADXIJK-UHFFFAOYSA-N	No	0.1	57.058	0
68238	Duroquinone			C10H12O2	CC1=C(C(=O)C(=C(C1=O)C)C)C	WAMKWBHYPYBEJY-UHFFFAOYSA-N	No	2.2	164.084	0
3082910	Cnp-maltotrioside			C24H34ClNO18	C1=CC(=C(C=C1[N+](=O)[O-])Cl)C2(C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	AQTOSAZILYIEIC-LTCRKWBUSA-N	No	-4	659.146	0
12074	2-CHLORO-4-NITROPHENOL			C6H4ClNO3	C1=CC(=C(C=C1[N+](=O)[O-])Cl)O	BOFRXDMCQRTGII-UHFFFAOYSA-N	No	2.3	172.988	0
2060890	Benzotript			C18H15ClN2O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl	QJERBBQXOMUURJ-INIZCTEOSA-N	No	2.9	342.077	0
6917906	romurtide			C43H78N6O13	CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	FKHUGQZRBPETJR-FZKCHLSLSA-N	No	4.4	886.563	0
6961	PYROMELLITIC ACID			C10H6O8	C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O	CYIDZMCFTVVTJO-UHFFFAOYSA-N	No	0	254.006	0
6966	89-32-7			C10H2O6	C1=C2C(=CC3=C1C(=O)OC3=O)C(=O)OC2=O	ANSXAPJVJOKRDJ-UHFFFAOYSA-N	No	0.7	217.985	0
10708	1,2,4-Benzenetricarboxylic acid			C9H6O6	C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O	ARCGXLSVLAOJQL-UHFFFAOYSA-N	No	0.3	210.016	0
5353792	morantel	D08230		C12H16N2S	CC1=C(SC=C1)C=CC2=NCCCN2C	NVEPPWDVLBMNMB-SNAWJCMRSA-N	No	1.9	220.103	0
5724	Zenarestat	D03807		C17H11BrClFN2O4	C1=CC2=C(C=C1Cl)N(C(=O)N(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O	SXONDGSPUVNZLO-UHFFFAOYSA-N	No	3.3	439.957	0
6450333	Zuclopenthixol decanoate	D08692		C32H43ClN2O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	QRUAPADZILXULG-WKIKZPBSSA-N	No	9	554.273	0
9548659	porphyrinogen			C20H20N4	C1C2=CC=C(N2)CC3=CC=C(N3)CC4=CC=C(N4)CC5=CC=C1N5	VCRBUDCZLSQJPZ-UHFFFAOYSA-N	No	3.1	316.169	0
22908379	glutamate cysteine			C8H16N2O6S	C(CC(=O)O)C(C(=O)O)N.C(C(C(=O)O)N)S	IRKMBFMHVXTRKB-UHFFFAOYSA-N	Yes	NA	268.073	0
220773	DIBENZYL PHTHALATE			C22H18O4	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)OCC3=CC=CC=C3	UCVPKAZCQPRWAY-UHFFFAOYSA-N	No	5.2	346.121	0
135538020	N7-(2-((Hydroxyethyl)thio)ethyl)guanine			C9H13N5O2S	C1=NC2=C(N1CCSCCO)C(=O)NC(=N2)N	SQQNJJKNRHKMKW-UHFFFAOYSA-N	No	-1.2	255.079	0
444234	imidazolium			C3H5N2+	C1=C[NH+]=CN1	RAXXELZNTBOGNW-UHFFFAOYSA-O	No	0.2	69.045	1
8398	119-47-1			C23H32O2	CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O	KGRVJHAUYBGFFP-UHFFFAOYSA-N	No	7.2	340.24	0
19816131	Benzothiadiazine			C7H6N2S	C1=CC=C2C(=C1)C=NNS2	HAVZTGSQJIEKPI-UHFFFAOYSA-N	No	1.9	150.025	0
69462	Resorufin			C12H7NO3	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=N2	HSSLDCABUXLXKM-UHFFFAOYSA-N	No	1.1	213.043	0
69401	Pyridinium chloride			C5H6ClN	C1=CC=[NH+]C=C1.[Cl-]	AOJFQRQNPXYVLM-UHFFFAOYSA-N	Yes	NA	115.019	0
14449583	5871-16-9			C4H14NO3PS	CCOP(=S)(O)OCC.N	IBGKZCJDWXXWNU-UHFFFAOYSA-N	Yes	NA	187.043	0
5538	11-cis Retinoic Acid			C20H28O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	SHGAZHPCJJPHSC-UHFFFAOYSA-N	No	6.3	300.209	0
462146	UNII-9EXB349FJ9			C20H18N2O5	CCC(C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)CO)(C(=O)O)O	SARNOWGPKQIWFT-FQEVSTJZSA-N	No	0.8	366.122	0
159546	Sdz 64-412			C28H29ClN2O3	COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)C3=CC4=CC=CC=C4C5=NCCN35.Cl	FROPPKHARQXBNP-UHFFFAOYSA-N	Yes	NA	476.187	0
42611	ADINAZOLAM MESYLATE	D02771		C20H22ClN5O3S	CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4.CS(=O)(=O)O	FENBITQPWFCMEB-UHFFFAOYSA-N	Yes	NA	447.113	0
124913	Phenylnorstatine			C10H13NO3	C1=CC=C(C=C1)CC(C(C(=O)O)O)N	LDSJMFGYNFIFRK-UHFFFAOYSA-N	No	-2	195.09	0
57449402	hydroxymethylcarbonyl			C2H3O2	C([C]=O)O	JSBBMMHTNIUVTC-UHFFFAOYSA-N	No	-0.9	59.013	0
56031	DETOMIDINE HYDROCHLORIDE	D03702		C12H15ClN2	CC1=C(C(=CC=C1)CC2=CN=CN2)C.Cl	OIWRDXKNDCJZSM-UHFFFAOYSA-N	Yes	NA	222.092	0
10608	Aizen uranine	D02024		C20H10Na2O5	C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)[O-])C(=O)[O-].[Na+].[Na+]	NJDNXYGOVLYJHP-UHFFFAOYSA-L	Yes	NA	376.032	0
3540	84478-11-5			C12H15N3O2S	CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2	PJWUXKNZVMEPPH-UHFFFAOYSA-N	No	0.6	265.088	0
15737	Ethyl arachidonate			C22H36O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC	SNXPWYFWAZVIAU-UHFFFAOYSA-N	No	7	332.272	0
44475014	Codroxomin			C62H89CoN13O15P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH-].[Co+3]	YOZNUFWCRFCGIH-WZHZPDAFSA-K	Yes	NA	1345.567	0
3035005	tauro-24,25-dihydrofusidate			C33H55NO7S	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCCC(C)C)C(=O)NCCS(=O)(=O)O)C(=O)C)C)O)C	UAGLPPRIWBIXQY-PXSVCXFUSA-N	No	4.5	609.37	0
23707110	Sodium Ursodeoxycholate			C24H39NaO4	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]	WDFRNBJHDMUMBL-FUXQPCDDSA-M	Yes	NA	414.275	0
161178	Androst-16-ene			C19H30	CC12CCC3C(C1CC=C2)CCC4C3(CCCC4)C	NXQOQNROJJFYCJ-FZFXZXLVSA-N	No	7.1	258.235	0
57101247	glycerol 3-hydroxybutyrate			C7H14O5	CCC(C(=O)OCC(CO)O)O	WTKMPKREPYCDPG-UHFFFAOYSA-N	No	-0.9	178.084	0
127989	ZM 189154			C31H41F5O3S	CC1(CCC2=C(C1CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)C=CC(=C2)O)C3=CC=C(C=C3)O	FSMUFBPBKQSSHZ-IMVCMCQESA-N	No	9.6	588.27	0
1550467	3,5-dinitrobenzoate			C7H3N2O6-	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]	VYWYYJYRVSBHJQ-UHFFFAOYSA-M	No	2.1	210.999	-1
4419940	4-nitrobenzoate			C7H4NO4-	C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]	OTLNPYWUJOZPPA-UHFFFAOYSA-M	No	2.5	166.014	-1
28486	lithium ion		HMDB0005949	Li+	[Li+]	HBBGRARXTFLTSG-UHFFFAOYSA-N	No	NA	7.016	1
23665767	LITHIUM HYPOCHLORITE			ClLiO	[Li+].[O-]Cl	LWXVCCOAQYNXNX-UHFFFAOYSA-N	Yes	NA	57.98	0
24580	MANGANESE SULFATE			MnO4S	[O-]S(=O)(=O)[O-].[Mn+2]	SQQMAOCOWKFBNP-UHFFFAOYSA-L	Yes	NA	150.89	0
68275	Azure B			C15H16ClN3S	CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]	DNDJEIWCTMMZBX-UHFFFAOYSA-N	Yes	NA	305.075	0
5359	suprofen	"C07320;D00452"	HMDB0015008	C14H12O3S	CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	MDKGKXOCJGEUJW-UHFFFAOYSA-N	No	3.3	260.051	0
65986	Turosteride			C27H45N3O3	CC(C)NC(=O)N(C(C)C)C(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)N4C)C)C	WMPQMBUXZHMEFZ-YJPJVVPASA-N	No	5.2	459.346	0
67105800	creatinine creatine			C8H16N6O3	CN1CC(=O)N=C1N.CN(CC(=O)O)C(=N)N	MBGKDWMUEGKRAE-UHFFFAOYSA-N	Yes	NA	244.128	0
6603720	(R)-(+)-HA-966			C4H8N2O2	C1CN(C(=O)C1N)O	HCKUBNLZMKAEIN-GSVOUGTGSA-N	No	-1.5	116.059	0
62696	Sahrekkusu	C19573		C11H11N	C=CC#N.C=CC1=CC=CC=C1	SCUZVMOVTVSBLE-UHFFFAOYSA-N	Yes	NA	157.089	0
68264	Quinoline hydrochloride			C9H8ClN	C1=CC=C2C(=C1)C=CC=N2.Cl	PSXRWZBTVAZNSF-UHFFFAOYSA-N	Yes	NA	165.035	0
6360	ISOBUTANE	D04623		C4H10	CC(C)C	NNPPMTNAJDCUHE-UHFFFAOYSA-N	No	2.1	58.078	0
71778	Rilopirox			C19H16ClNO4	CC1=CC(=O)N(C(=C1)COC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)O	UDYUIWXQUBNDHC-UHFFFAOYSA-N	No	3.4	357.077	0
127154	Mar-99			C15H17N3O4	CCC(C)OC1=CC=CC=C1NC2=NC=C(C(=O)N2)C(=O)O	GPASXNHOXQCREW-UHFFFAOYSA-N	No	2.2	303.122	0
44398788	carboxyfluorescein diacetate			C28H25N3O8	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)NCC(CN)N)C(=O)O3)C5=C(O2)C=C(C=C5)OC(=O)C	ABVREYSYKROQFW-UHFFFAOYSA-N	No	1.1	531.164	0
3045335	Zatebradine hydrochloride			C26H37ClN2O5	CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CCC3=CC(=C(C=C3)OC)OC.Cl	ZRNKXJHEQKMWCH-UHFFFAOYSA-N	Yes	NA	492.239	0
4831	pipemidic acid	D08379	HMDB0041989	C14H17N5O3	CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O	JOHZPMXAZQZXHR-UHFFFAOYSA-N	No	-2.1	303.133	0
131705	J5DR1P0IKK			C25H31NO2	CC12CCC3C(C1CCC2C(=O)C4=CC=CC=C4)CCC5C3(C=CC(=O)N5)C	ZYTQEOWFSVTRLX-QKONGSNMSA-N	No	4.1	377.235	0
6918127	UNII-XEC7U2O6SC			C23H35NO2	CC(C)CC(=O)C1CCC2C1(CCC3C2CCC4C3(C=CC(=O)N4)C)C	RDPJISLOFXUIDK-RLAPWRJVSA-N	No	3.7	357.267	0
71771	Aceclofenac	D01545		C16H13Cl2NO4	C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl	MNIPYSSQXLZQLJ-UHFFFAOYSA-N	No	4.3	353.022	0
6438164	CHEMBL12594			C20H29NO3	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2CCN(C2=O)OC	NJTQENWDJVHUOX-GXDHUFHOSA-N	No	4.9	331.215	0
6438990	KME-4			C19H26O3	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2CCOC2=O	DFPYHQJPGCODSB-UKTHLTGXSA-N	No	5.2	302.188	0
16129627	Melitten	C11198		C131H229N39O31	CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN	VDXZNPDIRNWWCW-UHFFFAOYSA-N	No	-2.7	2845.758	0
6435801	Midafotel			C8H15N2O5P	C1CN(CC(N1)C(=O)O)CC=CP(=O)(O)O	VZXMZMJSGLFKQI-ABVWVHJUSA-N	No	-7	250.072	0
159468	111542-07-5			C12H13NO4	COC1=CC=CC=C1CC(=O)NC(=C)C(=O)O	JJLSSLSXTRMIGR-UHFFFAOYSA-N	No	1.3	235.084	0
94517	Coumarin 102			C16H17NO2	CC1=CC(=O)OC2=C3CCCN4C3=C(CCC4)C=C12	XHXMPURWMSJENN-UHFFFAOYSA-N	No	2.7	255.126	0
203726	4-bromo-2-isopropyl-5-methylphenol			C10H13BrO	CC1=CC(=C(C=C1Br)C(C)C)O	ZSIQWWYOUYOECH-UHFFFAOYSA-N	No	4	228.015	0
6450	Bromothymol blue			C27H28Br2O5S	CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)C(C)C)C(C)C)O)Br	NUHCTOLBWMJMLX-UHFFFAOYSA-N	No	7.6	624	0
114890	Stobadin dipalmitate			C31H54N2O2	CCCCCCCCCCCCCCCC(=O)O.CC1=CC2=C(C=C1)NC3(C2(CN(CC3)C)C)C	ISNNPKNBBREUDP-ANXNZHLYSA-N	Yes	NA	486.419	0
123675	3,5-Diiodothyronine		HMDB0000582	C15H13I2NO4	C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I	ZHSOTLOTTDYIIK-UHFFFAOYSA-N	No	1.1	524.893	0
31252	2,5-DIMETHYLPYRAZINE		HMDB0035289	C6H8N2	CC1=CN=C(C=N1)C	LCZUOKDVTBMCMX-UHFFFAOYSA-N	No	0.6	108.069	0
25100	Glyceryl tris(12-hydroxystearate)			C57H110O9	CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)OC(=O)CCCCCCCCCCC(CCCCCC)O)O	WCOXQTXVACYMLM-UHFFFAOYSA-N	No	19.5	938.815	0
86623588	octanol-water			C8H20O2	CCCCCCCCO.O	HGASFNYMVGEKTF-UHFFFAOYSA-N	Yes	NA	148.146	0
57537	ent-Rotigotine		HMDB0015615	C19H25NOS	CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O	KFQYTPMOWPVWEJ-UHFFFAOYSA-N	No	4.9	315.166	0
10026	Amyl nitrite		HMDB0015550	C5H11NO2	CCCCCON=O	CSDTZUBPSYWZDX-UHFFFAOYSA-N	No	1.8	117.079	0
16351	Clothiapine	D01597		C18H18ClN3S	CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl	KAAZGXDPUNNEFN-UHFFFAOYSA-N	No	3.6	343.091	0
2381	biperiden	"C07941;D00779"	HMDB0014948	C21H29NO	C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	YSXKPIUOCJLQIE-UHFFFAOYSA-N	No	4.3	311.225	0
10198228	Pro-boropro			C9H17BN2O3	B(C1CCCN1C(=O)C2CCCN2)(O)O	XSBZZZGVAIXJLD-YUMQZZPRSA-N	No	NA	212.133	0
110992	3-Chloro-L-tyrosine			C9H10ClNO3	C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O	ACWBBAGYTKWBCD-ZETCQYMHSA-N	No	-1.8	215.035	0
29051	mithramycin a			C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-WZIVUMCRSA-N	No	0.6	1084.473	0
5460527	diazynium			HN2+	[NH+]#N	IJGRMHOSHXDMSA-UHFFFAOYSA-O	No	1	29.014	1
8479	SULFANILIC ACID	C06335		C6H7NO3S	C1=CC(=CC=C1N)S(=O)(=O)O	HVBSAKJJOYLTQU-UHFFFAOYSA-N	No	-0.6	173.015	0
110695	1,2-diphenylethane-1,2-diamine			C14H16N2	C1=CC=C(C=C1)C(C(C2=CC=CC=C2)N)N	PONXTPCRRASWKW-UHFFFAOYSA-N	No	1.4	212.131	0
3634887	Mtt formazan			C18H17N5S	CC1=C(SC(=N1)N=NC(=NNC2=CC=CC=C2)C3=CC=CC=C3)C	GIFKVQOPAJDJLO-UHFFFAOYSA-N	No	5.9	335.12	0
529495	T-2 TOXIN		HMDB0036600	C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-UHFFFAOYSA-N	No	0.9	466.22	0
155032	arotinolol hydrochloride	D01830		C15H22ClN3O2S3	CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O.Cl	XXDAXBZYUXLDRD-UHFFFAOYSA-N	Yes	NA	407.056	0
129636480	galactosyl hydroxylysine			C12H24N2O8	C(CC(C(=O)O)NC1C(C(C(C(O1)CO)O)O)O)C(CN)O	RGKVWQOMMIBSTE-NVXOGLITSA-N	No	-5.8	324.153	0
108055	alpha-Methyl-DL-phenylalanine		HMDB0029223	C10H13NO2	CC(CC1=CC=CC=C1)(C(=O)O)N	HYOWVAAEQCNGLE-UHFFFAOYSA-N	No	-1.2	179.095	0
53929	V 255			C14H20Cl2N2O	CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+]2CCCCC2.[Cl-]	DWPCCSCIPSZNOW-UHFFFAOYSA-N	Yes	NA	302.095	0
177700	Sulfamate			H2NO3S-	NS(=O)(=O)[O-]	IIACRCGMVDHOTQ-UHFFFAOYSA-M	No	-1.6	95.976	-1
123726	Mergepta			C7H15N3O2S2	C(CSCC(CS)C(=O)O)N=C(N)N	AKPKWZRKZOAAAZ-UHFFFAOYSA-N	No	-0.9	237.061	0
154911	Calcium glucarate			C6H8CaO8	C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.[Ca+2]	UGZVNIRNPPEDHM-SBBOJQDXSA-L	Yes	NA	247.985	0
197659	BMEDU			C12H19BrN2O6	CCC1(C(N(C(=O)NC1=O)C2CC(C(O2)CO)O)OC)Br	HJKSCXIFBAAKTA-GFIAMVSTSA-N	No	0.1	366.043	0
197660	155892-41-4			C12H19ClN2O6	CCC1(C(N(C(=O)NC1=O)C2CC(C(O2)CO)O)OC)Cl	XLVNIDTUOMZHIH-GFIAMVSTSA-N	No	0	322.093	0
14501054	SCHEMBL6983195			C13H14ClN3O3S	C1=CC2=C(C=C1N)C(=O)OC(=C2Cl)OCCCNC(=S)N	ISQLUSZQKTYVPT-UHFFFAOYSA-N	No	1.5	327.044	0
68108	Isocoumarin			C9H6O2	C1=CC=C2C(=C1)C=COC2=O	IQZZFVDIZRWADY-UHFFFAOYSA-N	No	1.9	146.037	0
57782	(+/-)-Lisofylline			C13H20N4O3	CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O	NSMXQKNUPPXBRG-UHFFFAOYSA-N	No	0.7	280.154	0
6100671	Ajmaline			C20H26N2O2	CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C	CJDRUOGAGYHKKD-RQBLFBSQSA-N	No	1.8	326.199	0
122215	Sandoz 58-035			C30H47NOSi	CCCCCCCCCC[Si](C)(C)CCC(=O)NC(CC1=CC=C(C=C1)C)C2=CC=CC=C2	NBYATBIMYLFITE-UHFFFAOYSA-N	No	NA	465.343	0
114652	Convalloside	C19986		C35H52O15	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O	CAYUJEAJKPLCAV-TZOZDROWSA-N	No	-2.3	712.331	0
57459383	83841-55-8			C34H50O16	CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)OC6C(C(C(C(O6)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C=O)O	QSARNYKHEUTBNG-MTHYCTICSA-N	No	-3.2	714.31	0
10574	Periplogenin			C23H34O5	CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O	QJPCKAJTLHDNCS-FBAXFMHRSA-N	No	1.1	390.241	0
72303	Honokiol	C10630		C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C	FVYXIJYOAGAUQK-UHFFFAOYSA-N	No	5	266.131	0
114840	Higenamine	C06346	HMDB0033103	C16H17NO3	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O	WZRCQWQRFZITDX-UHFFFAOYSA-N	No	2.2	271.121	0
165901	Higenamine hydrochloride			C16H18ClNO3	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O.Cl	SWWQQSDRUYSMAR-UHFFFAOYSA-N	Yes	NA	307.098	0
10046567	COLESTOLONE	D03583		C27H44O2	CC(C)CCCC(C)C1CC(=O)C2=C3CCC4CC(CCC4(C3CCC12C)C)O	LINVVMHRTUSXHL-GGVPDPBRSA-N	No	7.1	400.334	0
329983	Menthofuran	C09868	HMDB0036089	C10H14O	CC1CCC2=C(C1)OC=C2C	YGWKXXYGDYYFJU-UHFFFAOYSA-N	No	3	150.104	0
12877	Diphenyliodonium			C12H10I+	C1=CC=C(C=C1)[I+]C2=CC=CC=C2	OZLBDYMWFAHSOQ-UHFFFAOYSA-N	No	4.3	280.983	1
112041	3-octoxypropane-1,2-diol			C11H24O3	CCCCCCCCOCC(CO)O	GUPXYSSGJWIURR-UHFFFAOYSA-N	No	2.2	204.173	0
24988880	1030612-87-3			C16H15BrFN7O3S	C1CN(CCC1OC2=C(C=CC(=C2)F)Br)C3=NN=C(S3)C4=NN(N=N4)CC(=O)O	SVTBUTPWEOUGGT-UHFFFAOYSA-N	No	3.4	483.012	0
353423	Arphamenine A			C16H24N4O3	C1=CC=C(C=C1)CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O	FQRLGZIGRMSTAX-UHFFFAOYSA-N	No	-2.6	320.185	0
101692822	alpha-d-mannopyranoside			C6H11O6-	C(C1C(C(C(C(O1)[O-])O)O)O)O	CFLCHEDPLHXTBC-PQMKYFCFSA-N	No	-1.5	179.056	-1
44147212	Zestoretic			C28H39ClN6O9S2	C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	BFNXYSZBURSNHS-UVJOBNTFSA-N	Yes	NA	702.191	0
27609	Of 2446			C18H25ClN2O	CC[NH+](CC)CCN1C2=CC=CC=C2C3=C1C(=O)CCC3.[Cl-]	SLRYGOCIUYUBKH-UHFFFAOYSA-N	Yes	NA	320.166	0
4698	Pca 4248			C19H23NO4S	CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC	DHCNAWNKZMNTIS-UHFFFAOYSA-N	No	3.6	361.135	0
135459889	2,6,8-trihydroxypurin-7-ide			C5H3N4O3-	C12=C(NC(=O)N1)N=C(NC2=O)[O-]	LEHOTFFKMJEONL-UHFFFAOYSA-M	No	-0.9	167.021	-1
101256633	PKCzeta			C76H128N30O16	CCC(C)C(C(=NC(CC1=CC=C(C=C1)O)C(=NC(CCCNC(=N)N)C(=NC(CCCNC(=N)N)C(=NCC(=NC(C)C(=NC(CCCNC(=N)N)C(=NC(CCCNC(=N)N)C(=NC(CC2=CNC3=CC=CC=C32)C(=NC(CCCNC(=N)N)C(=NC(CCCCN)C(=NC(CC(C)C)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(CO)N)O	ISDDDWMHYBTNSA-RRIFIRBXSA-N	No	0.1	1717.012	0
23675322	CEFAZOLIN SODIUM	"C08098;D00905"		C14H13N8NaO4S3	CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-].[Na+]	FLKYBGKDCCEQQM-WYUVZMMLSA-M	Yes	NA	476.012	0
23704143	Nafcillin sodium salt monohydrate	D00928		C21H23N2NaO6S	CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].O.[Na+]	OCXSDHJRMYFTMA-KMFBOIRUSA-M	Yes	NA	454.117	0
14827	Lead monoxide			OPb	O=[Pb]	YEXPOXQUZXUXJW-UHFFFAOYSA-N	No	NA	223.972	0
439554	ALPHA-L-FUCOSE	C20835		C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-SXUWKVJYSA-N	No	-2.1	164.068	0
8975	2-Fluoroadenosine			C10H12FN5O4	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F	HBUBKKRHXORPQB-UUOKFMHZSA-N	No	-0.6	285.087	0
4299	w-13			C14H17ClN2O2S	C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCN)C(=C1)Cl	JJQKICOADUKSNS-UHFFFAOYSA-N	No	2.5	312.07	0
6454269	L-3-((1,2-Dichlorovinyl)sulfinyl)alanine			C5H7Cl2NO3S	C(C(C(=O)O)N)S(=O)C(=CCl)Cl	MSOVYRJYSIWWPY-UDBGRVKVSA-N	No	-2.6	230.952	0
129710686	S-(1,2-dichlorovinyl)-L-cysteine sulfoxide			C5H7Cl2NO3S	C(C(C(=O)O)N)S(=O)C(=CCl)Cl	MSOVYRJYSIWWPY-QPINBPPESA-N	No	-2.6	230.952	0
2449	SERATRODAST	D01123		C22H26O4	CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C	ZBVKEHDGYSLCCC-UHFFFAOYSA-N	No	4.4	354.183	0
13520	Lithium citrate			C6H5Li3O7	[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O	WJSIUCDMWSDDCE-UHFFFAOYSA-K	Yes	NA	210.052	0
637759	Benzalacetone		"HMDB0031617;HMDB0141081"	C10H10O	CC(=O)C=CC1=CC=CC=C1	BWHOZHOGCMHOBV-BQYQJAHWSA-N	No	2.1	146.073	0
134044	Dilevalol			C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	SGUAFYQXFOLMHL-ACJLOTCBSA-N	No	3.1	328.179	0
94744	2-Amino-2-methylbutyric acid	C03571		C5H11NO2	CCC(C)(C(=O)O)N	GCHPUFAZSONQIV-UHFFFAOYSA-N	No	-2.3	117.079	0
13769	testolactone	"C02197;D00153"	HMDB0015031	C19H24O3	CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C	BPEWUONYVDABNZ-DZBHQSCQSA-N	No	3	300.173	0
21860	Dihydroxyindole	C02775		C8H7NO2	C1=CC=C2C(=C1)C(=C(N2)O)O	PGNRLPTYNKQQDY-UHFFFAOYSA-N	No	1.7	149.048	0
5587	tripelennamine	"C07180;D08645"	HMDB0014930	C16H21N3	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2	UFLGIAIHIAPJJC-UHFFFAOYSA-N	No	3.3	255.174	0
2758	Eucalyptol	"C09844;D04115"	HMDB0004472	C10H18O	CC1(C2CCC(O1)(CC2)C)C	WEEGYLXZBRQIMU-UHFFFAOYSA-N	No	2.5	154.136	0
24809	Europium trichloride			Cl3Eu	Cl[Eu](Cl)Cl	NNMXSTWQJRPBJZ-UHFFFAOYSA-K	No	NA	257.828	0
6451352	2055-97-2			C13H6I4O4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C(=O)O	HKJUOMPYMPXLFS-UHFFFAOYSA-N	No	5.2	733.644	0
16132417	Salivary histatin 5			C133H195N51O33	CC(C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CN=CN2)C(=O)NCC(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CN=CN5)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC6=CN=CN6)C(=O)NC(CC7=CN=CN7)C(=O)NC(CO)C(=O)NC(CC8=CN=CN8)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC9=CC=C(C=C9)O)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N	KSXBMTJGDUPBBN-VPKNIDFUSA-N	No	-18.7	3035.518	0
5519	TPEN			C26H28N6	C1=CC=NC(=C1)CN(CCN(CC2=CC=CC=N2)CC3=CC=CC=N3)CC4=CC=CC=N4	CVRXLMUYFMERMJ-UHFFFAOYSA-N	No	2.1	424.238	0
102061061	Iododoxorubicinol			C27H30INO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(CO)O)O)N)I	KLVKZKZLMNCPHM-FEMMEMONSA-N	No	2.9	655.091	0
19880564	SCHEMBL9651948			C7H11BN2O3S	B(C1=C(NC(=S)NC1=O)CCC)(O)O	MPYQHKUZOVAQEQ-UHFFFAOYSA-N	No	NA	214.058	0
156080	TUFTSIN			C21H40N8O6	CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N)O	IESDGNYHXIOKRW-YXMSTPNBSA-N	No	-7	500.307	0
20848962	beta-Muricholate			C24H39O5-	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	DKPMWHFRUGMUKF-CRKPLTDNSA-M	No	4.6	407.28	-1
18611	New fuchsin			C22H24ClN3	CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=[NH2+].[Cl-]	IPSIPYMEZZPCPY-UHFFFAOYSA-N	Yes	NA	365.166	0
6436605	Diniconazole	C18720		C15H17Cl2N3O	CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	FBOUIAKEJMZPQG-AWNIVKPZSA-N	No	4.2	325.075	0
20746465	dihydrotriazole			C2H5N3	C1=CNNN1	SNTWKPAKVQFCCF-UHFFFAOYSA-N	No	1	71.048	0
45480569	Lewis b			C26H45NO19	CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)O)CO)O)O)O	OXNGKCPRVRBHPO-XLMUYGLTSA-N	No	-6.9	675.259	0
45480568	Lewis b antigen			C26H45NO19	CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)O)CO)O)O)O	OXNGKCPRVRBHPO-VIXGDSECSA-N	No	-6.9	675.259	0
60209673	gsh glutathione			C20H34N6O12S2	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N.C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N	WMYLYYNMCFINGV-CKCBUVOCSA-N	Yes	NA	614.168	0
441975	Ajmalicine	"C09024;D08470"		C21H24N2O3	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45	GRTOGORTSDXSFK-XJTZBENFSA-N	No	2.7	352.179	0
5280460	scopoletin	C01752	HMDB0034344	C10H8O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)O	RODXRVNMMDRFIK-UHFFFAOYSA-N	No	1.5	192.042	0
95259	L-xylose			C5H10O5	C(C(C(C(C=O)O)O)O)O	PYMYPHUHKUWMLA-WISUUJSJSA-N	No	-2.3	150.053	0
3035214	E 6123			C23H22ClN5OS	CC1C2=NN=C(N2C3=C(C4=C(S3)CN(CC4)C(=O)C5CC5)C(=N1)C6=CC=CC=C6Cl)C	JEQVYSUCZLYBRQ-LBPRGKRZSA-N	No	3.5	451.123	0
5702759	Quinaldine red			C21H23IN2	CC[N+]1=C(C=CC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C.[I-]	JOLANDVPGMEGLK-UHFFFAOYSA-M	Yes	NA	430.091	0
9909202	mepitiostane	D01602		C25H40O2S	CC12CCC3C(C1CCC2OC4(CCCC4)OC)CCC5C3(CC6C(C5)S6)C	IVDYZAAPOLNZKG-KWHRADDSSA-N	No	6.6	404.275	0
30604	25-HYDROXYVITAMIN D2			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-ULHIVVETSA-N	No	6	412.334	0
128061	4-Aminophenylphosphorylcholine			C11H19N2O4P	C[N+](C)(C)CCOP(=O)([O-])OC1=CC=C(C=C1)N	SBUYBNIDQXQZSZ-UHFFFAOYSA-N	No	0.1	274.108	0
2723866	Galactosamine hydrochloride			C6H14ClNO5	C(C1C(C(C(C(O1)O)N)O)O)O.Cl	QKPLRMLTKYXDST-BMZZJELJSA-N	Yes	NA	215.056	0
6697	BENZANTHRONE			C17H10O	C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O	HUKPVYBUJRAUAG-UHFFFAOYSA-N	No	4.3	230.073	0
12433	DIBROMOACETIC ACID	C20123		C2H2Br2O2	C(C(=O)O)(Br)Br	SIEILFNCEFEENQ-UHFFFAOYSA-N	No	1.5	217.84	0
9238	ADAMANTANE			C10H16	C1C2CC3CC1CC(C2)C3	ORILYTVJVMAKLC-UHFFFAOYSA-N	No	3.8	136.125	0
5460602	sulfur dimer			S2	S=S	MAHNFPMIPQKPPI-UHFFFAOYSA-N	No	2.3	63.944	0
445675	UDP-N-acetylglucosamine	C00043	HMDB0000290	C17H27N3O17P2	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	LFTYTUAZOPRMMI-CFRASDGPSA-N	No	-6.6	607.082	0
439236	ribose 1-phosphate	C00620	HMDB0001489	C5H11O8P	C(C1C(C(C(O1)OP(=O)(O)O)O)O)O	YXJDFQJKERBOBM-TXICZTDVSA-N	No	-3.1	230.019	0
181	Acetyl CoA			C23H38N7O17P3S	CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	ZSLZBFCDCINBPY-UHFFFAOYSA-N	No	-5.6	809.126	0
22833583	Malonylcarnitine		HMDB0002095	C10H17NO6	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O	ZGNBLKBZJBJFDG-ZETCQYMHSA-N	No	0.1	247.106	0
71464478	O-methylmalonylcarnitine			C11H19NO6	CC(C(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C	XROYFEWIXXCPAW-UHFFFAOYSA-N	No	0.6	261.121	0
94216	3-Hydroxydodecanoic acid		HMDB0000387	C12H24O3	CCCCCCCCCC(CC(=O)O)O	MUCMKTPAZLSKTL-UHFFFAOYSA-N	No	3.6	216.173	0
13804	citicoline	"C00307;D00057"	HMDB0001413	C14H26N4O11P2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O	RZZPDXZPRHQOCG-OJAKKHQRSA-N	No	-4	488.107	0
440122	Adenylsuccinic acid		HMDB0000536	C14H18N5O11P	C1=NC2=C(C(=N1)NC(CC(=O)O)C(=O)O)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	OFBHPPMPBOJXRT-DPXQIYNJSA-N	No	-3.2	463.074	0
92751	Orotidine		HMDB0000788	C10H12N2O8	C1=C(N(C(=O)NC1=O)C2C(C(C(O2)CO)O)O)C(=O)O	FKCRAVPPBFWEJD-XVFCMESISA-N	No	-2.6	288.059	0
91872087	3'-Dephosphocoenzyme A			C21H33Li2N7O13P2S	[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O	NCHDIOYYNQSVFI-PYNNHSTLSA-L	Yes	NA	699.165	0
115254	4'-phosphopantetheine	C01134		C11H23N2O7PS	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O	JDMUPRLRUUMCTL-VIFPVBQESA-N	No	-2.1	358.096	0
439459	Homocitric acid	C01251	HMDB0003518	C7H10O7	C(CC(CC(=O)O)(C(=O)O)O)C(=O)O	XKJVEVRQMLKSMO-SSDOTTSWSA-N	No	-1.7	206.043	0
1107	sterol	C00370	HMDB0060512	C17H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)O	FPXSXMFOYWRHDX-UHFFFAOYSA-N	No	5.1	248.214	0
487	Methylmalonic acid	C02170	HMDB0000202	C4H6O4	CC(C(=O)O)C(=O)O	ZIYVHBGGAOATLY-UHFFFAOYSA-N	No	0.1	118.027	0
131763169	Tracylglycerol(18:2/24:0/22:2)		HMDB0052491	C67H122O6	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC	VDRNGHWALBCXTH-IHJWWRHTSA-N	No	27.4	1022.924	0
131754234	Tracylglycerol(15:0/22:0/16:0)		HMDB0043106	C56H108O6	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	QUGKTVAVTHOYCA-DTSDQNDWSA-N	No	24.7	876.815	0
131801765	1-Stearoyl-3-nervonoyl-sn-glycerol		HMDB0056047	C45H86O5	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	RODDDKOXAWSHLQ-RPBJOJELSA-N	No	18.5	706.648	0
53481831	PGP(40:4)		HMDB0013513	C46H84O13P2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	VGKFEFMDFHKEHA-RKHXCIBKSA-N	No	12.4	906.539	0
131754313	Tracylglycerol(15:0/14:1/18:4)		HMDB0043186	C50H86O6	CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCC	KHXMHSLXCSZCOZ-LMABFRGASA-N	No	17.5	782.642	0
52923103	PC(20:1(11Z)/16:1(9Z))		HMDB0008299	C44H84NO8P	CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC	NZMJAZKGUFCMTN-NPCYKUJHSA-N	No	13.8	785.593	0
53481457	12-Oxo-20-carboxy-leukotriene B4		HMDB0012550	C20H28O6	C(CCC(=O)O)CC=CCC(=O)C=CC=CC=CC(CCCC(=O)O)O	VLMCDTMNMDDMLC-NZXMSVEXSA-N	No	2.3	364.189	0
5283127	LTB4 ethanol amide		HMDB0002304	C22H37NO4	CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)NCCO)O)O	DQLVVNIINUTUIU-XLFGVTECSA-N	No	3.2	379.272	0
53481665	Tetracosanoylglycine		HMDB0013310	C26H51NO3	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O	ALGJSAHUUYIAIZ-UHFFFAOYSA-N	No	10.8	425.387	0
643684	RICINOLEIC ACID	C08365		C18H34O3	CCCCCCC(CC=CCCCCCCCC(=O)O)O	WBHHMMIMDMUBKC-QJWNTBNXSA-N	No	5.7	298.251	0
53481589	Omega-Carboxy-trinor-leukotriene B4		HMDB0013032	C18H26O6	C(CC(C=CC=CC=CC(CC=CCCC(=O)O)O)O)CC(=O)O	XWRIIHRGMKHPHN-LLVPEOCGSA-N	No	1.5	338.173	0
53478629	PC(14:1(9Z)/22:1(13Z))		HMDB0007920	C44H84NO8P	CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C	CGXBWJDAGMQUFG-MHJIJCEHSA-N	No	13.8	785.593	0
25913	1-PENTADECENE		HMDB0031082	C15H30	CCCCCCCCCCCCCC=C	PJLHTVIBELQURV-UHFFFAOYSA-N	No	8.4	210.235	0
916	N1-acetylspermine	C02567	HMDB0001186	C12H28N4O	CC(=O)NCCCNCCCCNCCCN	GUNURVWAJRRUAV-UHFFFAOYSA-N	No	-0.8	244.226	0
131802011	Diacylglycerol(20:2/0:0/22:2)		HMDB0056312	C45H80O5	CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)O	ISAYCGHWWWYMML-DHAKCBTASA-N	No	16.2	700.601	0
24779458	1-pentadecanoyl-sn-glycero-3-phosphocholine		HMDB0010381	C23H48NO7P	CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	RJZVWDTYEWCUAR-JOCHJYFZSA-N	No	5	481.317	0
53477785	Trihexosylceramide (d18:1/12:0)		HMDB0004877	C48H89NO18	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)NC(=O)CCCCCCCCCCC)O	HJVQASFQICDJJP-GJXDXCKOSA-N	No	4.8	967.608	0
131751126	(R)-2-Hydroxysterculic acid		HMDB0031060	C19H34O3	CCCCCCCCC1=C(C1)CCCCCCC(C(=O)O)O	NIMPMJIXSJYVEO-UHFFFAOYSA-N	No	5.8	310.251	0
9546816	PE(18:1(9Z)/20:3(5Z,8Z,11Z))		HMDB0009067	C43H78NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCCCCCCCC	MQXKQCUGNLVKIN-CWEZSGEASA-N	No	10.3	767.547	0
14259007	10,20-Dihydroxyeicosanoic acid		HMDB0031923	C20H40O4	C(CCCCCO)CCCCC(CCCCCCCCC(=O)O)O	RIIQXYZWFWMFSB-UHFFFAOYSA-N	No	5.8	344.293	0
9546987	PE(20:0/24:1(15Z))		HMDB0009245	C49H96NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC	OSNXATCNDQLOEM-YMTWRDBNSA-N	No	15.8	857.687	0
9546843	PE(18:1(9Z)/20:0)		HMDB0009064	C43H84NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN	VOSQJLVNDRUECW-JHWHEROUSA-N	No	12.6	773.593	0
52924458	PE(18:4(6Z,9Z,12Z,15Z)/20:0)		HMDB0009196	C43H78NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN	HKJCCNCCESQWTM-OUJOQKIDSA-N	No	10.5	767.547	0
24779545	Phosphatidylserine(38:4)		HMDB0012383	C44H78NO10P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	SVOUGFFDROZBJI-DNALCEECSA-N	No	10.1	811.536	0
128752	3-Sulfodeoxycholic acid			C24H40O7S	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)O)C	ARGCPGOJOKCMSW-LLQZFEROSA-N	No	4.5	472.249	0
171386	Cystathionine sulfoxide		HMDB0002399	C7H14N2O5S	C(CS(=O)CC(C(=O)O)N)C(C(=O)O)N	JNUGGJHCMRWUDV-FMMPLYQGSA-N	No	-7.6	238.062	0
123979	CMPF		HMDB0061112	C12H16O5	CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C	WMCQWXZMVIETAO-UHFFFAOYSA-N	No	1.9	240.1	0
5283575	C22 Dihydroceramide		HMDB0011765	C40H81NO3	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(CCCCCCCCCCCCCCC)O	SXPRAKSDHOEHIG-ZESVVUHVSA-N	No	16.6	623.622	0
44263368	Deoxycholic acid 3-glucuronide			C30H48O10	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C	NNEIBJNHWVDJBA-GYSLYLNXSA-N	No	3.6	568.325	0
2080	dl-Alanyl-dl-phenylalanine		HMDB0028694	C12H16N2O3	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N	OMNVYXHOSHNURL-UHFFFAOYSA-N	No	-2.5	236.116	0
10459	HEXADECANEDIOIC ACID	C19615	HMDB0000672	C16H30O4	C(CCCCCCCC(=O)O)CCCCCCC(=O)O	QQHJDPROMQRDLA-UHFFFAOYSA-N	No	5.4	286.214	0
439258	L-cystathionine	C02291	HMDB0000099	C7H14N2O4S	C(CSCC(C(=O)O)N)C(C(=O)O)N	ILRYLPWNYFXEMH-WHFBIAKZSA-N	No	-6	222.067	0
6128	androstenedione	"C00280;D00051"	HMDB0000053	C19H26O2	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C	AEMFNILZOJDQLW-QAGGRKNESA-N	No	2.7	286.193	0
9900427	histidinyl-glutamine			C11H17N5O4	C1=C(NC=N1)CC(C(=O)NC(CCC(=O)N)C(=O)O)N	CTCFZNBRZBNKAX-YUMQZZPRSA-N	No	-4.6	283.128	0
25221579	N-Isobutyl-2,4,12-octadecatrienamide		HMDB0032033	C22H39NO	CCCCCC=CCCCCCCC=CC=CC(=O)NCC(C)C	PCWWIOUZYOPZHT-VBUSEHTESA-N	No	7.8	333.303	0
18218195	Cys-Gln		HMDB0028773	C8H15N3O4S	C(CC(=O)N)C(C(=O)O)NC(=O)C(CS)N	YHDXIZKDOIWPBW-UHFFFAOYSA-N	No	-4	249.078	0
160437	Argininic acid		HMDB0003148	C6H13N3O3	C(CC(C(=O)O)O)CN=C(N)N	BMFMQGXDDJALKQ-BYPYZUCNSA-N	No	-1.7	175.096	0
11915	BENZOYLFORMIC ACID	C02137	HMDB0001587	C8H6O3	C1=CC=C(C=C1)C(=O)C(=O)O	FAQJJMHZNSSFSM-UHFFFAOYSA-N	No	1.3	150.032	0
5280876	12-Oxo-ltb4	C05949	HMDB0004234	C20H30O4	CCCCCC=CCC(=O)C=CC=CC=CC(CCCC(=O)O)O	SJVWVCVZWMJXOK-NOJHDUNKSA-N	No	4.1	334.214	0
4369395	H-LYS-TRP-OH			C17H24N4O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCCN)N	RVKIPWVMZANZLI-ZFWWWQNUSA-N	No	-2.4	332.185	0
53481656	Alpha-Linoleoylcholine		HMDB0013213	C23H44NO2+	CCCCCC=CCC=CCCCCCCCC(=O)OCC[N+](C)(C)C	FDCFEKFQGUEBOI-UTJQPWESSA-N	No	7	366.337	1
88412	N-Butyrylglycine		HMDB0000808	C6H11NO3	CCCC(=O)NCC(=O)O	WPSSBBPLVMTKRN-UHFFFAOYSA-N	No	1.1	145.074	0
96801	l-alanyl-l-leucine			C9H18N2O3	CC(C)CC(C(=O)O)NC(=O)C(C)N	RDIKFPRVLJLMER-BQBZGAKWSA-N	No	-2.8	202.132	0
6441567	N-Tigloylglycine		HMDB0000959	C7H11NO3	CC=C(C)C(=O)NCC(=O)O	WRUSVQOKJIDBLP-HWKANZROSA-N	No	0.3	157.074	0
2524	1,25-Dihydroxyvitamin D3			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-UHFFFAOYSA-N	No	5.1	416.329	0
53480465	LysoPC(18:1(11Z))		HMDB0010385	C26H52NO7P	CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	PZRFVAHZNWPPAC-VBKSFVIKSA-N	No	5.7	521.348	0
1549433	H-Ala-Ser-OH			C6H12N2O4	CC(C(=O)NC(CO)C(=O)O)N	IPWKGIFRRBGCJO-IMJSIDKUSA-N	No	-4.3	176.08	0
863	lipoamide	"C00248;D00048"	HMDB0000962	C8H15NOS2	C1CSSC1CCCCC(=O)N	FCCDDURTIIUXBY-UHFFFAOYSA-N	No	1	205.06	0
56936054	Palmitoleamide			C16H31NO	CCCCCCC=CCCCCCCCC(=O)N	YRPQTVNCCVPGFA-FPLPWBNLSA-N	No	5.5	253.241	0
10131281	N-Decanoyl-L-Homoserine lactone			C14H25NO3	CCCCCCCCCC(=O)NC1CCOC1=O	TZWZKDULKILUPV-LBPRGKRZSA-N	No	3.7	255.183	0
5312642	2,5-Octadecadiynoic acid			C18H28O2	CCCCCCCCCCCCC#CCC#CC(=O)O	NFCMYYTVFCALRH-UHFFFAOYSA-N	No	7.3	276.209	0
6435901	linoleamide		HMDB0062656	C18H33NO	CCCCCC=CCC=CCCCCCCCC(=O)N	SFIHQZFZMWZOJV-HZJYTTRNSA-N	No	5.9	279.256	0
31292	Octadecanamide	C13846	HMDB0034146	C18H37NO	CCCCCCCCCCCCCCCCCC(=O)N	LYRFLYHAGKPMFH-UHFFFAOYSA-N	No	6.8	283.288	0
135235	Eicosatetraynoic acid			C20H24O2	CCCCCCCCCCCC#CC#CC#CC#CC(=O)O	IAOQCZBMCCPRDU-UHFFFAOYSA-N	No	7.3	296.178	0
1777	8,11,14-eicosatrien-5-ynoic acid			C20H30O2	CCCCCC=CCC=CCC=CCC#CCCCC(=O)O	GIOQWSLKUVKKAO-UHFFFAOYSA-N	No	6	302.225	0
1426	13(S)-HPODE			C18H32O4	CCCCCC(C=CC=CCCCCCCCC(=O)O)OO	JDSRHVWSAMTSSN-UHFFFAOYSA-N	No	5.4	312.23	0
9543595	4,7,10,13-Docosatetraynoic acid			C22H28O2	CCCCCCCCC#CCC#CCC#CCC#CCCC(=O)O	IPQYPILHQXQNIZ-UHFFFAOYSA-N	No	6.6	324.209	0
57370067	4,5-dehydro Docosahexaenoic Acid			C22H30O2	CCC=CCC=CCC=CCC=CCC=CCC#CCCC(=O)O	OXENLKNOBTVOJA-UHFFFAOYSA-N	No	5.9	326.225	0
14647862	6,9,12,15,18,21-Tetracosahexaenoic acid		HMDB0013025	C24H36O2	CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)O	YHGJECVSSKXFCJ-SFGLVEFQSA-N	No	7.1	356.272	0
9543668	Heneicosanedioic acid			C21H40O4	C(CCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O	PWLXTFFHCFWCGG-UHFFFAOYSA-N	No	8.1	356.293	0
52922081	N-linoleoyl taurine			C20H37NO4S	CCCCCC=CCC=CCCCCCCCC(=O)NCCS(=O)(=O)O	YIWODQVLEDDQSF-HZJYTTRNSA-N	No	5.2	387.244	0
24779469	LPC(18:3)		HMDB0010388	C26H48NO7P	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	WKQNRCYKYCKESD-YVHLTTHBSA-N	No	4.3	517.317	0
52924039	LPC(22:4)		HMDB0010401	C30H54NO7P	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	ZOJBSSVHFSBHMP-JJJSWPRASA-N	No	5.8	571.364	0
9852308	1,2-Dimyristoyl-sn-glycero-3-phosphoethanolamine		HMDB0008821	C33H66NO8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC	NEZDNQCXEZDCBI-WJOKGBTCSA-N	No	8.1	635.453	0
9547164	PA(14:0/18:1(9Z))			C35H67O8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC	IZDWXHIHOWRUTO-NTEJXHNLSA-N	No	12	646.457	0
5283568	Nervonic Ceramide		HMDB0004953	C42H81NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	VJSBNBBOSZJDKB-KPEYJIHVSA-N	No	16.3	647.622	0
52925156	PS(12:0/14:1(9Z))			C32H60NO10P	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCC	LYPFNCQPUGVQNR-OFPCIANHSA-N	No	5.7	649.395	0
9543881	1-stearoyl-2-docosahexaenoyl-sn-glycerol		HMDB0007179	C43H72O5	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	LBDXVTOFXXDOGH-KXYFHQNYSA-N	No	14.2	668.538	0
52931131	N-(tetradecanoyl)-4E,14Z-sphingadienine-1-phosphocholine			C37H73N2O6P	CCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCC=CCCC)O	PEJGMBUENJSLLH-RHAKMSQVSA-N	No	10.3	672.521	0
52926065	Phosphatidylserine(36:3)		HMDB0012391	C42H76NO10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCC=CCCCCC	MWONMGIZXLAUBR-QUBHBNJHSA-N	No	9.5	785.521	0
6438639	1,2-Dioleoylphosphatidylserine		HMDB0012390	C42H78NO10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC	WTBFLCSPLLEDEM-JIDRGYQWSA-N	No	10.2	787.536	0
6441886	1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine		HMDB0007991	C46H80NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	IESVDEZGAHUQJU-ZLBXKVHBSA-N	No	12.5	805.562	0
24779546	Phosphatidylserine(40:6)		HMDB0010167	C46H78NO10P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	LYYHRRPTEXPVOR-SYEOQEKUSA-N	No	10	835.536	0
53480355	PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z))		HMDB0010166	C46H80NO10P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC	PZEFRSYCROBXSJ-AOWFZNJASA-N	No	10.5	837.552	0
5462874	Trilinolenin		HMDB0055309	C57H92O6	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC	UBEIMDKGOYBUKT-FLIQGJDUSA-N	No	18.3	872.689	0
53477517	15-HETE-DA			C28H41NO4	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O)O	ZEUFFCDZMMBNBG-FZYBTBMFSA-N	No	6.1	455.304	0
42607465	LPE(20:4)		HMDB0011517	C25H44NO7P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)O	ROPRRXYVXLDXQO-XSQXPFHXSA-N	No	1.5	501.286	0
52926282	PS(22:4(7Z,10Z,13Z,16Z)/0:0)			C28H48NO9P	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	JTHCCKGEGXLBGO-BIVCQWAISA-N	No	2.2	573.307	0
52926291	1-(11Z-docosenoyl)-glycero-3-phosphoserine			C28H54NO9P	CCCCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	UVRWNZBXLMSZFS-IEACRGRWSA-N	No	4.3	579.354	0
52931120	Cer(d18:2/20:0)			C38H73NO3	CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCC=CCCC)O	FNIDWIWVIDQZRV-FDPIOYFLSA-N	No	14.1	591.559	0
52928620	PI(21:0/0:0)			C30H59O12P	CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	LNYWGWKZLIMANB-DQIJCYRQSA-N	No	5	642.374	0
24778634	PC(14:0/20:4(5Z,8Z,11Z,14Z))		HMDB0007883	C42H76NO8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	SRQSAJRUMDQMMS-NLDJLLEISA-N	No	11.5	753.531	0
52926118	PS(O-18:0/18:3(6Z,9Z,12Z))			C42H78NO9P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC=CCC=CCC=CCCCCC	BMPKLXCOXSLWJV-XAHPBBGWSA-N	No	10.1	771.541	0
52926102	PS(O-16:0/20:2(11Z,14Z))			C42H80NO9P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCC=CCC=CCCCCC	BUDOPGQIGPTIKK-JYANRWDTSA-N	No	10.8	773.557	0
52926125	PS(O-18:0/20:3(8Z,11Z,14Z))			C44H82NO9P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCC=CCC=CCC=CCCCCC	DNWVKXCEBAHYHS-FBIIYQLASA-N	No	11.2	799.573	0
52925334	PS(16:1(9Z)/22:2(13Z,16Z))		HMDB0112366	C44H80NO10P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	HLTSLFKLCKEHJR-FQQDVVKSSA-N	No	10.6	813.552	0
7315	Iophenoxic acid			C11H11I3O3	CCC(CC1=C(C(=C(C=C1I)I)O)I)C(=O)O	GOIQOQCNFWYSTQ-UHFFFAOYSA-N	No	4.2	571.784	0
65801	Levofenfluramine			C12H16F3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	DBGIVFWFUFKIQN-SECBINFHSA-N	No	3.4	231.123	0
194087	3,5-Dinitrophenyl isocyanate			C7H3N3O5	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=C=O	JZPRXQSCMBDGKP-UHFFFAOYSA-N	No	2.4	209.007	0
2292	Bamethan	D07490		C12H19NO2	CCCCNCC(C1=CC=C(C=C1)O)O	RDUHXGIIUDVSHR-UHFFFAOYSA-N	No	0.6	209.142	0
5742832	aztreonam		HMDB0014499	C13H17N5O8S2	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N	WZPBZJONDBGPKJ-VEHQQRBSSA-N	No	0.3	435.052	0
71469	erythromycin lactobionate	D02009		C49H89NO25	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O	NNRXCKZMQLFUPL-WBMZRJHASA-N	Yes	NA	1091.572	0
442422	Dolichodial	C09777		C10H14O2	CC1CCC(C1C=O)C(=C)C=O	BORBLDJNKYHVJP-FXBDTBDDSA-N	No	1.5	166.099	0
107686	RP 67580			C29H30N2O2	COC1=CC=CC=C1CC(=N)N2CC3C(C2)C(CCC3=O)(C4=CC=CC=C4)C5=CC=CC=C5	VWBOQFANCXZMAU-LOSJGSFVSA-N	No	4.7	438.231	0
104974	Saredutant			C31H35Cl2N3O2	CC(=O)NC1(CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4	PGKXDIMONUAMFR-AREMUKBSSA-N	No	5.9	551.211	0
136688687	DHPG-CDS			C16H20N6O5	CN1C=CCC(=C1)C(=O)OCC(CO)OCN2C=NC3=C2N=C(NC3=O)N	XDBUPXDGUBYWSR-UHFFFAOYSA-N	No	-1.2	376.15	0
3033924	Levofloxacin Hemihydrate	D00588		C36H42F2N6O9	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.O	SUIQUYDRLGGZOL-RCWTXCDDSA-N	Yes	NA	740.298	0
152322	Histidylproline			C11H16N4O3	C1CC(N(C1)C(=O)C(CC2=CN=CN2)N)C(=O)O	LNCFUHAPNTYMJB-IUCAKERBSA-N	No	-2.9	252.122	0
65137	His-pro-dkp		HMDB0002053	C12H16N4O2	C1CCN2C(C1)C(=O)NC(C2=O)CC3=CN=CN3	LCXWQHWWTPOAFI-UWVGGRQHSA-N	No	-0.1	248.127	0
23419966	tetraphosphate			O13P4-6	[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	YDHWWBZFRZWVHO-UHFFFAOYSA-H	No	-5.9	331.829	-6
22283	ZERANOL		HMDB0032702	C18H26O5	CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O	DWTTZBARDOXEAM-UHFFFAOYSA-N	No	4.3	322.178	0
73333	Amperozide			C23H29F2N3O	CCNC(=O)N1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F	NNAIYOXJNVGUOM-UHFFFAOYSA-N	No	4.1	401.228	0
104843	Ergovaline			C29H35N5O5	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	BGHDUTQZGWOQIA-VQSKNWBGSA-N	No	1.4	533.264	0
5280817	bilirubin diglucuronide	C05787		C45H52N4O18	CC1=C(NC(=C1CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C=C6C(=C(C(=O)N6)C=C)C	SCJLWMXOOYZBTH-BTVQFETGSA-N	No	-0.2	936.328	0
115056	Epomediol	C17620	HMDB0041376	C10H18O3	CC1(C2CC(C(O1)(C(C2)O)C)O)C	JSNQSLSBBZFGBM-UHFFFAOYSA-N	No	0.2	186.126	0
11955	Benzohydrazide			C7H8N2O	C1=CC=C(C=C1)C(=O)NN	WARCRYXKINZHGQ-UHFFFAOYSA-N	No	0.2	136.064	0
97428	1,3,4-Oxadiazole			C2H2N2O	C1=NN=CO1	FKASFBLJDCHBNZ-UHFFFAOYSA-N	No	-0.2	70.017	0
2681	cetrimonium	D07664		C19H42N+	CCCCCCCCCCCCCCCC[N+](C)(C)C	RLGQACBPNDBWTB-UHFFFAOYSA-N	No	8	284.332	1
14250	1119-97-7	"C11279;D02164"		C17H38BrN	CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	CXRFDZFCGOPDTD-UHFFFAOYSA-M	Yes	NA	335.219	0
135413558	Deferitrin	D08899		C11H11NO4S	CC1(CSC(=N1)C2=C(C=C(C=C2)O)O)C(=O)O	OEUUFNIKLCFNLN-LLVKDONJSA-N	No	1.3	253.041	0
11954162	567-72-6	C15357		C27H42O	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C	TTXJJFWWNDJDNR-IUVLWAHFSA-N	No	8.7	382.324	0
71262	Zabicipril			C23H32N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCC(C2C(=O)O)CC3	OMGPCTGQLHHVDU-SSXGPBTGSA-N	No	1.4	416.231	0
18365867	triamine pentaacetic acid			C10H29N3O10	CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N.N.N	WTBIAPVQQBCLFP-UHFFFAOYSA-N	Yes	NA	351.185	0
5487244	CP 14			C64H103N17O21	CC(C)CC(C(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(CO)N	DGAZPTLWGXEFTK-CQCYLEIZSA-N	No	-6.8	1445.751	0
13758	Arlitene			C16H26ClNO3	CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCC[NH+](C)C.[Cl-]	IPWGSXZCDPTDEH-UHFFFAOYSA-N	Yes	NA	315.16	0
28093	Deacetylmoxisylyte			C14H23NO2	CC1=CC(=C(C=C1O)C(C)C)OCCN(C)C	HJGRPZCEBPNMDU-UHFFFAOYSA-N	No	2.9	237.173	0
133440	GMBS			C12H12N2O6	C1CC(=O)N(C1=O)OC(=O)CCCN2C(=O)C=CC2=O	PVGATNRYUYNBHO-UHFFFAOYSA-N	No	-1.2	280.07	0
4935	proparacaine	"C07383;D08448"	HMDB0014945	C16H26N2O3	CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N	KCLANYCVBBTKTO-UHFFFAOYSA-N	No	2.7	294.194	0
164390	UNII-D577XL2JJI			C22H25ClN4O5S	CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)CCC4=CC5=NON=C5C=C4)CC2=O.Cl	NHRIUQWDVKKIAZ-UHFFFAOYSA-N	Yes	NA	492.123	0
197601	L 692199			C22H26N4O5S	CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)CCC4=CC5=NON=C5C=C4)CC2O	BUAUGEOGNZHEGX-HXUWFJFHSA-N	No	1.8	458.162	0
72663	N-(2-Hydroxyethyl)nicotinamide			C8H10N2O2	C1=CC(=CN=C1)C(=O)NCCO	SJZLOWYUGKIWAK-UHFFFAOYSA-N	No	-0.1	166.074	0
8942	Ortal			C12H20N2O3	CCCCCCC1(C(=O)NC(=O)NC1=O)CC	PSTVHRSUNBSVIJ-UHFFFAOYSA-N	No	2.5	240.147	0
64964	1,4,8,11-Tetraazacyclotetradecane			C10H24N4	C1CNCCNCCCNCCNC1	MDAXKAUIABOHTD-UHFFFAOYSA-N	No	-1.6	200.2	0
453871	N,N'-Bicyclampropane			C23H52N8	C1CNCCNCCCN(CCNC1)CCCN2CCCNCCNCCCNCC2	SCMFKRCYKTYWIW-UHFFFAOYSA-N	No	-0.9	440.431	0
65820	Carebastine			C32H37NO4	CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O	XGHOVGYJHWQGCC-UHFFFAOYSA-N	No	3.6	499.272	0
10351092	ANGIOTENSINAMIDE			C49H70N14O11	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)N	JYPVVOOBQVVUQV-CGHBYZBKSA-N	No	-2.7	1030.535	0
854028	L-isoleucinamide			C6H14N2O	CCC(C)C(C(=O)N)N	JDAMFKGXSUOWBV-WHFBIAKZSA-N	No	-0.1	130.111	0
7473	4-NITROTOLUENE	C14394		C7H7NO2	CC1=CC=C(C=C1)[N+](=O)[O-]	ZPTVNYMJQHSSEA-UHFFFAOYSA-N	No	2.4	137.048	0
65013	Emivirine	D01055		C17H22N2O3	CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2	MLILORUFDVLTSP-UHFFFAOYSA-N	No	2.6	302.163	0
44149028	4-Phenyl-3-phenylsulfonylfuroxan			C14H10N2O4S	C1=CC=C(C=C1)N2C(=O)C(=NO2)S(=O)(=O)C3=CC=CC=C3	CXYLRIASELQLJY-UHFFFAOYSA-N	No	2.7	302.036	0
34526	Pirimiphos-methyl	C18403		C11H20N3O3PS	CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C	QHOQHJPRIBSPCY-UHFFFAOYSA-N	No	4.2	305.096	0
2748618	Apoptosis Inhibitor			C13H16O4	C1CC(=O)C(C(=O)C1)CC2C(=O)CCCC2=O	ILUMEPMGPCKGHH-UHFFFAOYSA-N	No	0.2	236.105	0
22316	Glycine hydrochloride			C2H6ClNO2	C(C(=O)O)N.Cl	IVLXQGJVBGMLRR-UHFFFAOYSA-N	Yes	NA	111.009	0
16132283	Glucagonum			C153H225N43O49S	CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC7=CN=CN7)N	MASNOZXLGMXCHN-ZLPAWPGGSA-N	No	-16.9	3481.619	0
449241	h-89			C20H20BrN3O2S	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br	ZKZXNDJNWUTGDK-NSCUHMNNSA-N	No	3.5	445.046	0
581866	2-Amino-4-chloropyridine			C5H5ClN2	C1=CN=C(C=C1Cl)N	RQMWVVBHJMUJNZ-UHFFFAOYSA-N	No	1.1	128.014	0
72261	2'-F-Ara-ddp			C10H11FN4O2	C1C(OC(C1F)N2C=NC3=CN=CN=C32)CO	FDVQUYZZLFRUIS-MHYGZLNHSA-N	No	-0.6	238.087	0
135412715	FddI			C10H11FN4O3	C1C(OC(C1F)N2C=NC3=C2N=CNC3=O)CO	SLWSQPYUSBXANQ-JFWOZONXSA-N	No	-0.7	254.082	0
20373272	Dibenz[b,e]oxepin			C14H10O	C1=CC=C2C(=C1)C=C3C=CC=CC3=CO2	APMCUORPNXHBQK-UHFFFAOYSA-N	No	3.2	194.073	0
4236	modafinil	D01832	HMDB0014883	C15H15NO2S	C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N	YFGHCGITMMYXAQ-UHFFFAOYSA-N	No	1.7	273.082	0
65825	Tedisamil	D06652		C19H32N2	C1CCC2(C1)C3CN(CC2CN(C3)CC4CC4)CC5CC5	CTIRHWCPXYGDGF-UHFFFAOYSA-N	No	3.9	288.257	0
8026	ETHYL NITRITE		HMDB0031239	C2H5NO2	CCON=O	QQZWEECEMNQSTG-UHFFFAOYSA-N	No	0.4	75.032	0
12421370	isoamyl			C5H11	CC(C)C[CH2]	TXFXGCPVIYCUIT-UHFFFAOYSA-N	No	2.6	71.086	0
8053	ISOAMYL NITRITE	"C07457;D00517"	HMDB0001382	C5H11NO2	CC(C)CCON=O	OWFXIOWLTKNBAP-UHFFFAOYSA-N	No	1.7	117.079	0
23615305	1L-myo-inositol 1,2,3,4,6-pentakis(phosphate)			C6H7O21P5-10	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O	CTPQAXVNYGZUAJ-UYSNGIAKSA-D	No	-10	569.817	-10
6439072	ST 271			C16H20N2O2	CC(C)C1=CC(=CC(=C1O)C(C)C)C=C(C#N)C(=O)N	HMLQHJRJKQDTKW-LFYBBSHMSA-N	No	3	272.152	0
73046	N2-Methyl-L-arginine			C7H16N4O2	CNC(CCCN=C(N)N)C(=O)O	NTWVQPHTOUKMDI-YFKPBYRVSA-N	No	-3.7	188.127	0
3083288	L-366,509			C25H33NO5S	CC1(C2CCC1(C(C2)(CC(=O)O)O)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)C	XKVDTEPESVJNPJ-UHFFFAOYSA-N	No	3.9	459.208	0
445282	7314-32-1			C5H11NO4S	CS(=O)(=O)CCC(C(=O)O)N	UCUNFLYVYCGDHP-BYPYZUCNSA-N	No	-3.1	181.041	0
2537	camphor	"C00809;D00098;C18369"		C10H16O	CC1(C2CCC1(C(=O)C2)C)C	DSSYKIVIOFKYAU-UHFFFAOYSA-N	No	2.2	152.12	0
11957584	L-368,899			C26H43ClN4O5S2	CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)CC34CCC(C3(C)C)CC4NC(=O)C(CCS(=O)(=O)C)N.Cl	GIUFQWFJHXXXEQ-SVFGMJTMSA-N	Yes	NA	590.236	0
7361	FURFURYL ALCOHOL	C20441	HMDB0013742	C5H6O2	C1=COC(=C1)CO	XPFVYQJUAUNWIW-UHFFFAOYSA-N	No	0.3	98.037	0
443604	Tiamulin			C28H47NO4S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C	UURAUHCOJAIIRQ-OTIUGTKVSA-N	No	5.6	493.323	0
65536	cephalosporin C	C00916	HMDB0060450	C16H21N3O8S	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O	HOKIDJSKDBPKTQ-GLXFQSAKSA-N	No	-4.4	415.105	0
122156	calcium oxalate dihydrate			C2H4CaO6	C(=O)(C(=O)[O-])[O-].O.O.[Ca+2]	UGSQEBVMGSXVSH-UHFFFAOYSA-L	Yes	NA	163.963	0
3452	gamma-Acetylenic gaba			C6H9NO2	C#CC(CCC(=O)O)N	BJNIHWSOVCDBHS-UHFFFAOYSA-N	No	-3	127.063	0
131270	Flosequinoxan			C11H10FNO3S	CN1C=C(C(=O)C2=C1C=C(C=C2)F)S(=O)(=O)C	ZUMVHPMHCIKNFT-UHFFFAOYSA-N	No	1.2	255.037	0
14202767	15763-64-1			C3H6O3	CC(=O)OOC	GNVILSSSAMKPLR-UHFFFAOYSA-N	No	0.2	90.032	0
7978	2-AMINOPYRIMIDINE			C4H5N3	C1=CN=C(N=C1)N	LJXQPZWIHJMPQQ-UHFFFAOYSA-N	No	-0.2	95.048	0
10170	BERBAMINE			C37H40N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC	DFOCUWZXJBAUSQ-UHFFFAOYSA-N	No	6.1	608.289	0
32741	POLY A-U			C19H27N7O16P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	VGQHQOKIMNKUEF-ZLOOHWKQSA-N	Yes	NA	671.099	0
5702010	314-19-2			C17H18ClNO2	CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O.Cl	SKYZYDSNJIOXRL-UHFFFAOYSA-N	Yes	NA	303.103	0
121894	4-bromomethyl-7-methoxycoumarin			C11H9BrO3	COC1=CC2=C(C=C1)C(=CC(=O)O2)CBr	CTENSLORRMFPDH-UHFFFAOYSA-N	No	2.4	267.974	0
15758	5-CHLOROURACIL			C4H3ClN2O2	C1=C(C(=O)NC(=O)N1)Cl	ZFTBZKVVGZNMJR-UHFFFAOYSA-N	No	-0.3	145.988	0
10762	thiamine nitrate	D03277		C12H17N5O4S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[N+](=O)([O-])[O-]	UIERGBJEBXXIGO-UHFFFAOYSA-N	Yes	NA	327.1	0
62930	Norelgestromin			C21H29NO2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34	ISHXLNHNDMZNMC-XUDSTZEESA-N	No	3.6	327.22	0
5815	Epinephrine bitartrate	D02149		C13H19NO9	CNCC(C1=CC(=C(C=C1)O)O)O.C(C(C(=O)O)O)(C(=O)O)O	YLXIPWWIOISBDD-NDAAPVSOSA-N	Yes	NA	333.106	0
636405	cefpiramide	D03428	HMDB0014574	C25H24N8O7S2	CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	PWAUCHMQEXVFJR-PMAPCBKXSA-N	No	-0.1	612.121	0
16043	tert-Butylhydroquinone		HMDB0032062	C10H14O2	CC(C)(C)C1=C(C=CC(=C1)O)O	BGNXCDMCOKJUMV-UHFFFAOYSA-N	No	2.8	166.099	0
5282401	MONATEPIL MALEATE	D01171		C32H34FN3O5S	C1CN(CCN1CCCC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24)C5=CC=C(C=C5)F.C(=CC(=O)O)C(=O)O	ZDZXCYHMVFLGMT-BTJKTKAUSA-N	Yes	NA	591.22	0
14987	lysergol			C16H18N2O	CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO	BIXJFIJYBLJTMK-MEBBXXQBSA-N	No	2.2	254.142	0
62420	Aminex			C11H16ClNO3	CC1=C(C=CC(=C1)Cl)OCC(=O)O.CNC	PKAUICCNAWQPAU-UHFFFAOYSA-N	Yes	NA	245.082	0
129727884	4-[3-(1-propenyl)propyl]-1,2,4-triazoline-3,5-dione			C8H11N3O2	CC=CCCCN1C(=O)N=NC1=O	RTWYYKLGMRGCRH-UHFFFAOYSA-N	No	1.9	181.085	0
5312488	8,12-octadecadienoic acid			C18H32O2	CCCCCC=CCCC=CCCCCCCC(=O)O	FVIFMUSFIUXENC-MVQNEBOGSA-N	No	6.3	280.24	0
5311412	RIMEXOLONE	D05729		C24H34O3	CCC(=O)C1(C(CC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C)C	QTTRZHGPGKRAFB-OOKHYKNYSA-N	No	3.5	370.251	0
18519	Tetrahydropapaveroline	C06350	HMDB0012486	C16H17NO4	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O	ABXZOXDTHTTZJW-UHFFFAOYSA-N	No	1.9	287.116	0
6950	DINOSEB	C14302	HMDB0032559	C10H12N2O5	CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]	OWZPCEFYPSAJFR-UHFFFAOYSA-N	No	3.6	240.075	0
3649	hydroquinidine			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-UHFFFAOYSA-N	No	3.1	326.199	0
108152	kt 5823			C29H25N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC	QTYMDECKVKSGSM-YMUMJAELSA-N	No	3.5	495.179	0
20839325	19-Hete			C20H32O3	CC(CCCC=CCC=CCC=CCC=CCCCC(=O)O)O	XFUXZHQUWPFWPR-TWVHMNNTSA-N	No	4.6	320.235	0
92139	alpha-Curcumene		HMDB0059878	C15H22	CC1=CC=C(C=C1)C(C)CCC=C(C)C	VMYXUZSZMNBRCN-UHFFFAOYSA-N	No	5.4	202.172	0
65961	Raxofelast			C15H18O5	CC1=C2C(=C(C(=C1C)OC(=O)C)C)CC(O2)CC(=O)O	QLWBKUUORSULMI-UHFFFAOYSA-N	No	2.3	278.115	0
135545784	MMB-4			C13H14Br2N4O2	C1=C[N+](=CC=C1C=NO)C[N+]2=CC=C(C=C2)C=NO.[Br-].[Br-]	ZKQNRRLCBJUEBC-UHFFFAOYSA-N	Yes	NA	417.946	0
9847164	LOSARTAN POTASSIUM			C22H23ClKN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl.[K]	FDKIDFYIEWFERB-UHFFFAOYSA-N	Yes	NA	461.126	0
128527	Cci-103F			C9H9F6N3O4	C1=CN(C(=N1)[N+](=O)[O-])CC(COC(C(F)(F)F)C(F)(F)F)O	RWMNREHJLVXWRN-UHFFFAOYSA-N	No	2	337.05	0
15788085	S-Adenosylethionine			C16H25N6O5S+	CC[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	UBQZUBPODLPCFG-PIBDHAAFSA-O	No	-3.1	413.161	1
3964	loxapine	"C07104;D02340"	HMDB0014552	C18H18ClN3O	CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	XJGVXQDUIWGIRW-UHFFFAOYSA-N	No	3.1	327.114	0
170165	Iodoplatinate			Cl6H2IKPt-4	[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[I-].[Pt]	KGPWQTUWCWCKTK-UHFFFAOYSA-I	Yes	NA	574.659	-4
127053480	SK&F 7988			C71H84N10O17	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C.CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	MVTQIFVKRXBCHS-SMMNFGSLSA-N	Yes	NA	1348.602	0
5284515	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-GITLSTMWSA-N	No	6.8	400.334	0
26136	OCTAHYDROINDOLIZINE			C8H15N	C1CCN2CCCC2C1	HAJKHJOABGFIGP-UHFFFAOYSA-N	No	1.7	125.12	0
101798	617-04-9			C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-VEIUFWFVSA-N	No	-2.2	194.079	0
92249	7-Amino-4-methylcoumarin	C01386		C10H9NO2	CC1=CC(=O)OC2=C1C=CC(=C2)N	GLNDAGDHSLMOKX-UHFFFAOYSA-N	No	1.6	175.063	0
99223	3-Methylhippuric acid		HMDB0013245	C10H11NO3	CC1=CC=CC(=C1)C(=O)NCC(=O)O	YKAKNMHEIJUKEX-UHFFFAOYSA-N	No	1.6	193.074	0
126958	Dilactitol tyramine			C32H54INO21	C1=CC(=C(C=C1CCN(CC(C(C(C(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)CC(C(C(C(CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)I)O	REIOWOMOIKSGTH-HZZDPQGQSA-N	No	-7	915.223	0
3735	IOPANOIC ACID	"C08217;D01014"		C11H12I3NO2	CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O	OIRFJRBSRORBCM-UHFFFAOYSA-N	No	3.9	570.8	0
67051420	3,3-diiodothyronine			C15H15I2NO4	C1C(=CC=C(C1(I)I)OC2=CC=C(C=C2)O)CC(C(=O)O)N	APEMGUKDZRDZMQ-LBPRGKRZSA-N	No	0.6	526.909	0
5281888	MK 571	C11239		C26H27ClN2O3S2	CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O	AXUZQJFHDNNPFG-UXBLZVDNSA-N	No	5.3	514.115	0
146807	SCRIP			C54H77N13O9	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CC(C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)C(C)(CC)N)O	SZMATORSVSGBIL-IDSKXIRVSA-N	No	2.5	1051.597	0
122147	MK 927			C11H18N2O4S3	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N	JFLUCCKXAYBETQ-UHFFFAOYSA-N	No	0.9	338.043	0
24719	Centran			C25H30N6O6S	CC1=CC(=NO1)CS(=O)(=O)C2=CC=C(C=C2)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	CTNTUFQBOKZSPI-UHFFFAOYSA-N	Yes	NA	542.195	0
14437	Corticosterone acetate			C23H32O5	CC(=O)OCC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C	WKQCPUMQBMFPLC-UHFFFAOYSA-N	No	2.5	388.225	0
5662	vesamicol			C17H25NO	C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O	YSSBJODGIYRAMI-UHFFFAOYSA-N	No	3.2	259.194	0
5242433	piperazinium			C4H11N2+	C1CNCC[NH2+]1	GLUUGHFHXGJENI-UHFFFAOYSA-O	No	-1.5	87.092	1
69594079	piperazinium iodide			C4H11IN2	C1CNCC[NH2+]1.[I-]	MCEUCOMSCDMLPY-UHFFFAOYSA-N	Yes	NA	213.997	0
175815	U 68244			C15H18O2	CCCCC1=C(C2=CC=CC=C2C(=C1)OC)O	AXXSITVSEZLWHJ-UHFFFAOYSA-N	No	4.7	230.131	0
516859	Ammonium metavanadate			H4NO3V	[NH4+].[O-][V](=O)=O	UNTBPXHCXVWYOI-UHFFFAOYSA-O	Yes	NA	116.963	0
16219109	4682-48-8			C53H101NO13	CCCCCCCCCCCCCCCCCCCCCC(CCC=CCCCCCCCCCCCC)C(C(=O)NCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)O	DAMLYUHJAAMPKB-FUCKFSFUSA-N	No	13.6	959.727	0
2817424	{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid			C8H5N3O6S	C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)SCC(=O)O	ITBNJCVIFHSKRL-UHFFFAOYSA-N	No	1.1	270.99	0
6917889	Anordrin			C28H38O4	CCC(=O)OC1(CCC2C1(CCC3C2CCC4C3(CC(C4)(C#C)OC(=O)CC)C)C)C#C	NOECSYBNZHIVHW-LKADTRSGSA-N	No	5.7	438.277	0
6586	METHYL CHLOROFORMATE			C2H3ClO2	COC(=O)Cl	XMJHPCRAQCTCFT-UHFFFAOYSA-N	No	1.2	93.982	0
13698	2-Phenylindole			C14H11N	C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2	KLLLJCACIRKBDT-UHFFFAOYSA-N	No	3.8	193.089	0
162980	N-Acetylamrinone			C12H11N3O2	CC(=O)NC1=CC(=CNC1=O)C2=CC=NC=C2	QJXRAYQFXMRDHL-UHFFFAOYSA-N	No	-0.3	229.085	0
3025869	Ono-EI-601			C15H14N2O6S	C1=CC=C(C(=C1)C(=O)NCC(=O)O)NS(=O)(=O)C2=CC=C(C=C2)O	QBMYNMQQDCMRPR-UHFFFAOYSA-N	No	1.5	350.057	0
129748	122589-79-1			C16H13NO2S	CC1=CC=C(C=C1)C2=NC3=C(C=CC=C3S2)OC(=O)C	RBCGOSAFAPGFGD-UHFFFAOYSA-N	No	4.2	283.067	0
119325	CD-349			C21H24N4O12	CC1=C(C(C(=C(N1)C)C(=O)OCC(C)O[N+](=O)[O-])C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCCO[N+](=O)[O-]	QSTCLWROWBZZLA-UHFFFAOYSA-N	No	3.8	524.139	0
10476437	FLUROGESTONE ACETATE	"C15432;D04235"		C23H31FO5	CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C	JKQQZJHNUVDHKP-FQJIPJFPSA-N	No	2.3	406.216	0
129655491	trimethylamino-diphenylhexatriene			C21H23N	CC(=C)C(=C(C)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)N)C	XYHMUJQIZBEFAT-WUKNDPDISA-N	No	6.9	289.183	0
169883	Cinnamophilin			C20H24O5	CC(CC1=CC(=C(C=C1)O)OC)C(C)C(=O)C2=CC(=C(C=C2)O)OC	FPJCOLPRFZWPHM-QWHCGFSZSA-N	No	4.1	344.162	0
6372577	Cholesteryl arachidonate			C47H76O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	IMXSFYNMSOULQS-SXXSVFILSA-N	No	15.6	672.585	0
65948	Azelnidipine	D01145		C33H34N4O6	CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C	ZKFQEACEUNWPMT-UHFFFAOYSA-N	No	6	582.248	0
5281331	Spinasterol	C08840		C29H48O	CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	JZVFJDZBLUFKCA-FXIAWGAOSA-N	No	8.3	412.371	0
12305761	Barbaloin	C10305		C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-OSYMLPPYSA-N	No	-0.1	418.126	0
2353	berberine	C00757	HMDB0003409	C20H18NO4+	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC	YBHILYKTIRIUTE-UHFFFAOYSA-N	No	3.6	336.124	1
12456	berberine chloride	C12679		C20H18ClNO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-]	VKJGBAJNNALVAV-UHFFFAOYSA-M	Yes	NA	371.092	0
5459308	Sinomenine	C09643		C19H23NO4	CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC	INYYVPJSBIVGPH-QHRIQVFBSA-N	No	2.2	329.163	0
442793	6-Gingerol	C10462		C17H26O4	CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O	NLDDIKRKFXEWBK-AWEZNQCLSA-N	No	2.5	294.183	0
7314	LACTOBIONIC ACID			C12H22O12	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O	JYTUSYBCFIZPBE-AMTLMPIISA-N	No	-5	358.111	0
5311176	D-Phe-Pro-Age-cmk			C21H31ClN6O3	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)CCl	KWPACVJPAFGBEQ-IKGGRYGDSA-N	No	0.2	450.215	0
5362391	RIDOGREL	D05727	HMDB0015338	C18H17F3N2O3	C1=CC(=CC(=C1)C(F)(F)F)C(=NOCCCCC(=O)O)C2=CN=CC=C2	GLLPUTYLZIKEGF-HAVVHWLPSA-N	No	3.9	366.119	0
5283349	(2E,4E)-deca-2,4-dienal			C10H16O	CCCCCC=CC=CC=O	JZQKTMZYLHNFPL-BLHCBFLLSA-N	No	3.2	152.12	0
5283321	(2E,4E)-Hepta-2,4-dienal			C7H10O	CCC=CC=CC=O	SATICYYAWWYRAM-VNKDHWASSA-N	No	1.6	110.073	0
22065216	triazolone			C2HN3O	C1=NN=NC1=O	FFSJPOPLSWBGQY-UHFFFAOYSA-N	No	0.3	83.012	0
185069	N-Acetyl-S-(4-nitrophenyl)-L-cysteine			C11H12N2O5S	CC(=O)NC(CSC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O	LOBKSYPZBSVLLE-JTQLQIEISA-N	No	1.2	284.047	0
6440741	Octadienoic acid			C8H12O2	CCCC=CC=CC(=O)O	QZGIOJSVUOCUMC-YTXTXJHMSA-N	No	2.3	140.084	0
3781	Isothipendyl	D08091	HMDB0015692	C16H19N3S	CC(CN1C2=CC=CC=C2SC3=C1N=CC=C3)N(C)C	OQJBSDFFQWMKBQ-UHFFFAOYSA-N	No	3.5	285.13	0
26391	Bisoxatin acetate	D01191		C24H19NO6	CC(=O)OC1=CC=C(C=C1)C2(C(=O)NC3=CC=CC=C3O2)C4=CC=C(C=C4)OC(=O)C	ZCBJDQBSLZREAA-UHFFFAOYSA-N	No	3.6	417.121	0
163077	65162-38-1			C8H16NO2	CCC1(N(C(CO1)(C)C)[O])C	QMRWLYIBEMOECY-UHFFFAOYSA-N	No	1	158.118	0
9651	galanthamine	"C08526;D04292"	HMDB0014812	C17H21NO3	CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O	ASUTZQLVASHGKV-JDFRZJQESA-N	No	1.8	287.152	0
67668482	UNII-23D38XR59V			C14H24N2O5S3	CCCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC	JNPHBSXNRNBLCV-JQWIXIFHSA-N	No	1.1	396.085	0
439341	alpha-Maltose	C00897	HMDB0037138	C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-ASMJPISFSA-N	No	-4.7	342.116	0
114966	1,3-Dipyrenylpropane			C35H24	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5	OUEIPKXVZRHNIB-UHFFFAOYSA-N	No	10.9	444.188	0
9932865	eab309			C27H38N2O3	CCCCCC(CNC(=O)NC1=C(C=CC=C1C(C)C)C(C)C)C2=C3C(=CC=C2)OCO3	XCRLPASVMPBQHF-FQEVSTJZSA-N	No	7.3	438.288	0
398803	Cimiaserin B			C30H48O5	CC1C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)O)C)C)OC7(C1OC(C7O)(C)C)O	YLEIFZAVNWDOBM-ZTNXSLBXSA-N	No	5.2	488.35	0
25195388	fura-2 dye			C28H22K5N3O14	C1C(OC(=N1)C2=CC3=CC(=C(C=C3O2)N(CC(=O)[O-])CC(=O)[O-])OCCOC4=CC=CC=C4N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-].[K+].[K+].[K+].[K+].[K+]	ZIBFFCSCYSYOAN-UHFFFAOYSA-I	Yes	NA	818.929	0
5806	Dichloroisoproterenol			C11H15Cl2NO	CC(C)NCC(C1=CC(=C(C=C1)Cl)Cl)O	VKMGSWIFEHZQRS-UHFFFAOYSA-N	No	3.3	247.053	0
132384	SL 84.0418			C16H22ClN3	CCCC1(CC2=CC=CC3=C2N1CC3)C4=NCCN4.Cl	RQENFTOYNCDQQP-UHFFFAOYSA-N	Yes	NA	291.15	0
9616326	MLS000589272			C17H13N3O3	CC(=NNC(=O)C1=CC=NC=C1)C2=CC3=CC=CC=C3OC2=O	UQNZJQUFLKWHHH-YBFXNURJSA-N	No	2.2	307.096	0
6918009	Patamostat mesylate	D09841		C21H24N4O7S2	CS(=O)(=O)O.C1CC(=O)N(C1=O)CCSC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)N=C(N)N	HTSFLDCSCNSKJW-UHFFFAOYSA-N	Yes	NA	508.109	0
235849	Deltasol			C26H33FO8	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)CCC(=O)O)O)C)O)F)C	IEKLVCVEJCEIJD-LYRWTKHRSA-N	No	2	492.216	0
24293	CESIUM CHLORIDE			ClCs	[Cl-].[Cs+]	AIYUHDOJVYHVIT-UHFFFAOYSA-M	Yes	NA	167.874	0
2798	Clofilium	C13772		C21H37ClN+	CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl	WPSYTTKBGAZSCX-UHFFFAOYSA-N	No	7.2	338.261	1
6918035	Restacorin			C11H19ClN4	CC1=C(C(=CC=C1)C)NN=C(N)N(C)C.Cl	LBTUHNNCEFYFFH-UHFFFAOYSA-N	Yes	NA	242.13	0
5289155	Peridinin			C39H50O7	CC(=CC=CC=CC=C(C)C=C1C=C(C(=O)O1)C=CC23C(CC(CC2(O3)C)O)(C)C)C=C=C4C(CC(CC4(C)O)OC(=O)C)(C)C	UYRDHEJRPVSJFM-VSWVFQEASA-N	No	6.6	630.356	0
5706736	3,3'-Dioctadecylindocarbocyanine			C59H97N2+	CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C	IJRJBQGVWNVZSA-UHFFFAOYSA-N	No	23.2	833.765	1
11968038	41085-99-8			C59H97ClN2O4	CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O	JVXZRNYCRFIEGV-UHFFFAOYSA-M	Yes	NA	932.714	0
159665	5-Hydroxyindomethacin		HMDB0060545	C18H14ClNO4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)O)CC(=O)O	KMLNWQPYFBIALN-UHFFFAOYSA-N	No	3.9	343.061	0
65082	Cholesteryl hemisuccinate			C31H50O4	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C	WLNARFZDISHUGS-MIXBDBMTSA-N	No	8.5	486.371	0
70121064	102601-49-0			C35H61NO7	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C.C(C(CO)(CO)N)O	SLDYONDUXRBLLR-XTCKSVDZSA-N	Yes	NA	607.445	0
46891778	1-stearoyl-2-linoleoyl-GPE			C41H78NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCC=CCCCCC	YDTWOEYVDRKKCR-KNERPIHHSA-N	No	13	743.547	0
6858240	Cyclic apt			C10H12N5O5PS	C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=S)(O1)O	SMPNJFHAPJOHPP-JOILOJCLSA-N	No	-0.8	345.03	0
25488	Ammonium paramolybdate			H66Mo7N6O24	N.N.N.N.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo]	QGAVSDVURUSLQK-UHFFFAOYSA-N	Yes	NA	1209.754	0
7624	Tridodecylamine		HMDB0037822	C36H75N	CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC	SWZDQOUHBYYPJD-UHFFFAOYSA-N	No	17	521.59	0
169952	2-Nitrophenyl octyl ether			C14H21NO3	CCCCCCCCOC1=CC=CC=C1[N+](=O)[O-]	CXVOIIMJZFREMM-UHFFFAOYSA-N	No	5.1	251.152	0
12399	Dioctyl ether		HMDB0061856	C16H34O	CCCCCCCCOCCCCCCCC	NKJOXAZJBOMXID-UHFFFAOYSA-N	No	6.9	242.261	0
2778201	AC1MCSRE			C32H12BF24-	[B-](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)(C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F	JNFDRDAXBUYMLD-UHFFFAOYSA-N	No	NA	863.065	-1
100999033	Tetrathiotungstate			H6S4W	S.S.[SH-].[SH-].[W+2]	QZPQWCOQFQNMPY-UHFFFAOYSA-L	Yes	NA	317.886	0
129690567	fucosyl-N-acetyllactosamine			C20H35NO15	CC1C(C(C(C(O1)C2(C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)NC(=O)C)O)O)O)O	WHWCXTGNBNTMEY-AERPHBTASA-N	No	-6.6	529.201	0
129728027	triglyceride palmitate			C25H42O11	CCCCCCCCCCCCCCCC(=O)OC1(C(=O)OC(C(=O)OC(C(=O)O1)CO)CO)CO	XJVPDQADYQPPSF-UHFFFAOYSA-N	No	6.6	518.273	0
3737	iotalamic acid	D01258		C11H9I3N2O4	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I	UXIGWFXRQKWHHA-UHFFFAOYSA-N	No	1.9	613.77	0
125367	CHEMBL176975			C17H27NO5	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)N)OC)C	DBJJYYOGHACTNG-HGDXVPPDSA-N	No	1.7	325.189	0
23680275	sodium quinoline-8-thiolate			C9H6NNaS	C1=CC2=C(C(=C1)[S-])N=CC=C2.[Na+]	OZTYZHDQWUOIDB-UHFFFAOYSA-M	Yes	NA	183.012	0
3328217	quinoline-8-thiolate			C9H6NS-	C1=CC2=C(C(=C1)[S-])N=CC=C2	MHTSJSRDFXZFHQ-UHFFFAOYSA-M	No	2	160.022	-1
2005	6-Acetamidohexanoic acid	D07074		C8H15NO3	CC(=O)NCCCCCC(=O)O	WDSCBUNMANHPFH-UHFFFAOYSA-N	No	0.1	173.105	0
24892715	Dolichyl phosphate	C00110		C25H45O4P	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)O	GYBNOAFGEKAZTA-QOLULZROSA-N	No	7.7	440.306	0
173625	Diflunisal glucuronide ester			C19H16F2O9	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O	HDNSISKAKJZJPR-NAHJCDBISA-N	No	1.9	426.076	0
71310221	Pyrethrins			C43H56O8	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=CC=C.CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C	VXSIXFKKSNGRRO-YWUDCVDHSA-N	Yes	NA	700.398	0
4445035	Sodium phenoxide	D05455		C6H5NaO	C1=CC=C(C=C1)[O-].[Na+]	NESLWCLHZZISNB-UHFFFAOYSA-M	Yes	NA	116.024	0
34237	DIRECT BLUE 218			C32H20Cu2N6Na4O16S4	C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+].[Cu].[Cu]	UIECJCJNZREJPJ-UHFFFAOYSA-J	Yes	NA	1089.8	0
62705	Urea formaldehyde			C2H6N2O2	C=O.C(=O)(N)N	ODGAOXROABLFNM-UHFFFAOYSA-N	Yes	NA	90.043	0
43853	1-Naphthol-3,6-disulfonic acid			C10H8O7S2	C1=CC2=C(C=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)O	TZBROGJRQUABOK-UHFFFAOYSA-N	No	-1.4	303.971	0
6478	HEXACHLOROCYCLOPENTADIENE			C5Cl6	C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl	VUNCWTMEJYMOOR-UHFFFAOYSA-N	No	5	271.81	0
5460482	Acetylacetonate			C5H7O2-	CC(=CC(=O)C)[O-]	POILWHVDKZOXJZ-ARJAWSKDSA-M	No	0.9	99.045	-1
5564	triclosan	"C12059;D06226"	HMDB0061385	C12H7Cl3O2	C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl	XEFQLINVKFYRCS-UHFFFAOYSA-N	No	5	287.951	0
6336496	Tributylstannyloxy			C12H28OSn	CCCC[Sn](CCCC)CCCC.[OH]	OBJUNZXGAPWSDV-UHFFFAOYSA-N	Yes	NA	308.116	0
5937	Dimethylmyleran			C8H18O6S2	CC(CCC(C)OS(=O)(=O)C)OS(=O)(=O)C	JDZNTUQRMDAIRO-UHFFFAOYSA-N	No	0.7	274.054	0
6451625	Pyruvylglycine			C5H7NO4	CC(=O)C(=O)NCC(=O)O	DPKDEFHGQHBXFJ-UHFFFAOYSA-N	No	-1	145.038	0
66648912	PENDETIDE			C31H47N7O14	C1=CC(=CC=C1CC(C(=O)NC(CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)NC(=O)CN)O	ZMEWRPBAQVSBBB-GOTSBHOMSA-N	No	-11	741.318	0
162641	51379-07-8			C20H15O8P	CC1=CC(=O)OC2=C1C=CC(=C2)OP(=O)(O)OC3=CC4=C(C=C3)C(=CC(=O)O4)C	FEGSOIMPQDYXJD-UHFFFAOYSA-N	No	2.4	414.05	0
423972	Secalonic acid D			C32H30O14	CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O	NFZJAYYORNVZNI-UHFFFAOYSA-N	No	3.1	638.164	0
73431	Secalonic acid D			C32H30O14	CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O	NFZJAYYORNVZNI-OCHURCMPSA-N	No	3.1	638.164	0
54680660	137-66-6	D02412		C22H38O7	CCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O	QAQJMLQRFWZOBN-LAUBAEHRSA-N	No	6.3	414.262	0
6089	N,N-DIMETHYLTRYPTAMINE	C08302	HMDB0005973	C12H16N2	CN(C)CCC1=CNC2=CC=CC=C21	DMULVCHRPCFFGV-UHFFFAOYSA-N	No	2.5	188.131	0
116414	IN 261			C21H26Br2N2	C[N+]1(CCCC1)CCC[N+]2=CC=CC3=C2C=CC4=CC=CC=C43.[Br-].[Br-]	ZVBSFGNDYNVQNP-UHFFFAOYSA-L	Yes	NA	466.044	0
69475054	histidinohydroxylysinonorleucine			C18H32N6O7	CCCCC(C(=O)O)NN(C(CCC(CN)O)C(=O)O)NC(CC1=CN=CN1)C(=O)O	DDELKTCDPMLGSF-QPSCCSFWSA-N	No	-7.1	444.233	0
60560	pioglitazone hydrochloride	D00945		C19H21ClN2O3S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3.Cl	GHUUBYQTCDQWRA-UHFFFAOYSA-N	Yes	NA	392.096	0
87813690	tetracycline doxycycline			C44H50N4O17	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O	SVVBFLBGOXCEQQ-MIAWOGCHSA-N	Yes	NA	906.317	0
75420	1H-Pyrazolo[3,4-d]pyrimidin-4-amine			C5H5N5	C1=NNC2=C1C(=NC=N2)N	LHCPRYRLDOSKHK-UHFFFAOYSA-N	No	-0.2	135.054	0
5468522	Bakuchiol			C18H24O	CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C	LFYJSSARVMHQJB-QIXNEVBVSA-N	No	6.1	256.183	0
443372	LEVISOPRENALINE	C11703		C11H17NO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O	JWZZKOKVBUJMES-NSHDSACASA-N	No	-0.6	211.121	0
7807	4-Bromoaniline			C6H6BrN	C1=CC(=CC=C1N)Br	WDFQBORIUYODSI-UHFFFAOYSA-N	No	2.3	170.968	0
146166	90417-68-8			C9H8N2O4	C1=CC(=CC=C1C(=O)C(C=O)N)[N+](=O)[O-]	ZIMDJKOGIYHXMV-UHFFFAOYSA-N	No	0.3	208.048	0
3035045	Nitrosochloramphenicol			C11H12Cl2N2O4	C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)N=O	YEYNNMGBNJOTRQ-RKDXNWHRSA-N	No	0.6	306.017	0
72392	Neamine	C01441		C12H26N4O6	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)O)O)N	SYJXFKPQNSDJLI-HKEUSBCWSA-N	No	-5.4	322.185	0
54413	Tobramycin sulphate			C18H39N5O13S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N.OS(=O)(=O)O	ZEUUPKVZFKBXPW-UHFFFAOYSA-N	Yes	NA	565.227	0
83935	Erythromycin phosphate			C37H70NO17P	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.OP(=O)(O)O	VUEMAFLGEMYXIH-YZPBMOCRSA-N	Yes	NA	831.438	0
19037	Eromycin			C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	AWMFUEJKWXESNL-WZICQLLOSA-N	Yes	NA	1055.643	0
5354	suloctidil			C20H35NOS	CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O	BFCDFTHTSVTWOG-UHFFFAOYSA-N	No	5.8	337.244	0
3032901	1-Butyl-3-ethylthiourea			C7H16N2S	CCCCNC(=S)NCC	HZSRFLLZMWDVEV-UHFFFAOYSA-N	No	1.9	160.103	0
697993	2-Mercaptobenzothiazole	C14437	HMDB0030524	C7H5NS2	C1=CC=C2C(=C1)NC(=S)S2	YXIWHUQXZSMYRE-UHFFFAOYSA-N	No	2.4	166.986	0
8447	120-78-5			C14H8N2S4	C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3	AFZSMODLJJCVPP-UHFFFAOYSA-N	No	5.6	331.957	0
65650	Litoxetine			C16H19NO	C1CNCCC1OCC2=CC3=CC=CC=C3C=C2	MJJDYOLPMGIWND-UHFFFAOYSA-N	No	2.9	241.147	0
68666	Cefcanel			C19H18N4O5S3	CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O	VDFFPBOAOLQAJV-SUYBPPKGSA-N	No	0.4	478.044	0
179697	UNII-D9693UHF82			C27H27N5O9S3	CC1=C(OC(=O)O1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)OC(=O)C(C)N)CSC5=NN=C(S5)C	AMMYEZPDRKXESR-XHSUIHOPSA-N	No	1	661.097	0
179696	Cefcanel daloxate hydrochloride			C27H28ClN5O9S3	CC1=C(OC(=O)O1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)OC(=O)C(C)N)CSC5=NN=C(S5)C.Cl	HFVATKYQUGKLGL-PCQLZLFJSA-N	Yes	NA	697.074	0
5283111	19-Hydroxy-pgb2			C20H30O5	CC(CCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O)O	PPYRMVKHPFIXEU-BAKUXOMWSA-N	No	1.8	350.209	0
5706755	Dph-PA			C21H20O2	C1=CC=C(C=C1)C=CC=CC=CC2=CC=C(C=C2)CCC(=O)O	SINKVNIAFSCCOS-HOXLXQKJSA-N	No	5.4	304.146	0
6436036	Ozolinone	D05323		C11H16N2O3S	CN1C(=CC(=O)O)SC(C1=O)N2CCCCC2	NQFBZYYUAFJYNS-FPLPWBNLSA-N	No	-1.4	256.088	0
10523409	OXADIAZOLES			C15H8Cl3FN2O2	C1=CC(=CC=C1OCC2=NN=C(O2)C3=CC(=C(C=C3Cl)Cl)F)Cl	FRYPWUYDPUBMRU-UHFFFAOYSA-N	No	4.9	371.964	0
6917924	DQ 2556			C22H19N7O6S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=C(C=C4)C5=CN=CO5)C(=O)[O-]	IWIVCNVLSKNJJS-IFVXKBPSSA-N	No	0.3	541.084	0
5282408	KETOTIFEN FUMARATE	D01332		C23H23NO5S	CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1.C(=CC(=O)O)C(=O)O	YNQQEYBLVYAWNX-WLHGVMLRSA-N	Yes	NA	425.13	0
9943142	arginylserine		HMDB0028718	C9H19N5O4	C(CC(C(=O)NC(CO)C(=O)O)N)CN=C(N)N	IJYZHIOOBGIINM-UHFFFAOYSA-N	No	-5.5	261.144	0
119329	Alaptide			C9H14N2O2	CC1C(=O)NC2(CCCC2)C(=O)N1	LTRSPDHUDXWHRY-LURJTMIESA-N	No	0.2	182.106	0
24204674	PYRIMIDINE DERIVATIVE			C30H26Cl3N7O	C1CN(CCN1CN2C3=C(C=C(C=C3)Cl)C(=NC4=NC=C(C(=N4)N)CC5=CC=C(C=C5)Cl)C2=O)C6=CC(=CC=C6)Cl	XOTFJGRMVCJIPK-RLANJUCJSA-N	No	6.5	605.126	0
169490	7-Hydroxyfluphenazine			C22H26F3N3O2S	C1CN(CCN1CCCN2C3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)C(F)(F)F)CCO	XVCSDQAFEIGVBC-UHFFFAOYSA-N	No	4	453.17	0
11699609	Retinol oleate			C38H62O2	CCCCCCCCC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	FXKDHZXYYBPLHI-TUTABMRPSA-N	No	13.7	550.475	0
6440169	Retinyl linoleate			C38H60O2	CCCCCC=CCC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	XJKITIOIYQCXQR-DOTGLYPQSA-N	No	13	548.459	0
5352715	Retinyl dodecanoate			C32H52O2	CCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	ZGISOPBIAXHOTQ-OUGXGHBNSA-N	No	11.4	468.397	0
104171	52364-71-3			C18H19NO	CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N	RDISTOCQRJJICR-UHFFFAOYSA-N	No	5	265.147	0
23897	MOLINDONE	"C07230;D08226"	HMDB0015555	C16H24N2O2	CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	KLPWJLBORRMFGK-UHFFFAOYSA-N	No	1.7	276.184	0
72214	Oxetanocin A			C10H13N5O3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(O3)CO)CO	LMJVXGOFWKVXAW-OXOINMOOSA-N	No	-1.4	251.102	0
11427	2-Hydroxy-4-(methylthio)butyric acid		HMDB0037115	C5H10O3S	CSCCC(C(=O)O)O	ONFOSYPQQXJWGS-UHFFFAOYSA-N	No	0.2	150.035	0
5364509	METHYL OLEATE	C03425		C19H36O2	CCCCCCCCC=CCCCCCCCC(=O)OC	QYDYPVFESGNLHU-KHPPLWFESA-N	No	7.6	296.272	0
16132339	Bam 22P			C130H184N38O31S2	CC(C)C(C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(CC8=CC=CC=C8)NC(=O)CNC(=O)CNC(=O)C(CC9=CC=C(C=C9)O)N	QYDAFJUKVGVEKO-PKOVDKIBSA-N	No	-7	2838.346	0
2735	VITAMIN D3 POWDER			C27H44O	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QYSXJUFSXHHAJI-UHFFFAOYSA-N	No	7.9	384.339	0
92763	Colchicoside	C17963		C27H33NO11	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O	UXAFRQPVHYZDED-ZZEDUEFDSA-N	No	-1.1	547.205	0
17860158	dihydrotriazine			C3H5N3	C1=CNNN=C1	NTSJGNVMDZAPJE-UHFFFAOYSA-N	No	0.6	83.048	0
4431	NAN-190			C23H27N3O3	COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O	SJDOMIRMMUGQQK-UHFFFAOYSA-N	No	3.2	393.205	0
20386174	acetamide methane sulfonate			C3H9NO4S	CC(=O)N.CS(=O)(=O)O	PIRXUWJYXOJSIU-UHFFFAOYSA-N	Yes	NA	155.025	0
14647861	9,12,15,18,21-Tetracosapentaenoic acid			C24H38O2	CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)O	NPTIBOCVSPURCS-RCHUDCCISA-N	No	7.7	358.287	0
54343365	SCHEMBL9680837			C18H28O5	CCCCCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC	UANTZBYKBRQHMF-UHFFFAOYSA-N	No	4.6	324.194	0
147043	Kinetensin		HMDB0012988	C56H85N17O11	CCC(C)C(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC(C)C)C(=O)O)N	PANUJGMSOSQAAY-IHXGQVBNSA-N	No	-1.9	1171.661	0
71157	Nefiracetam			C14H18N2O2	CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O	NGHTXZCKLWZPGK-UHFFFAOYSA-N	No	1.4	246.137	0
20574757	Cys-Thr		HMDB0028785	C7H14N2O4S	CC(C(C(=O)O)NC(=O)C(CS)N)O	WYVKPHCYMTWUCW-UHFFFAOYSA-N	No	-3.9	222.067	0
64548	Adamantylamide dipeptide			C18H30N4O3	CC(C(=O)NC(CCC(=O)NC12CC3CC(C1)CC(C3)C2)C(=O)N)N	MXWDHKDTQAPDQD-INBLFIHXSA-N	No	0.3	350.232	0
6918141	Eldecalcitol	D07578		C30H50O5	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C	FZEXGDDBXLBRTD-AYIMTCTASA-N	No	4.3	490.366	0
3073	DIISOPROPYL METHYLPHOSPHONATE			C7H17O3P	CC(C)OP(=O)(C)OC(C)C	WOAFDHWYKSOANX-UHFFFAOYSA-N	No	0.6	180.092	0
156314	Dipropyl-5-CT			C17H25N3O	CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(=O)N	DPXOFRGRKPFZOD-UHFFFAOYSA-N	No	2.2	287.2	0
71987	indorenate			C13H16N2O3	COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC	YFEDJMLMWJSRJJ-UHFFFAOYSA-N	No	0.9	248.116	0
5475158	CINANSERIN			C20H24N2OS	CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2	RSUVYMGADVXGOU-BUHFOSPRSA-N	No	4.1	340.161	0
5362399	BEMORADAN	D03075		C13H13N3O3	CC1CC(=O)NN=C1C2=CC3=C(C=C2)NC(=O)CO3	XZPGINPFWXLYNW-UHFFFAOYSA-N	No	0.4	259.096	0
16130954	Liblomycin			C99H125N19O25S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCN(C)CCCN(CC7=CC(=C(C=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)CC1=CC(=C(C=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)O	KYYQSAMPTLGNIQ-CIGKBZFWSA-N	No	1.1	2044.857	0
6603715	BW 284c51			C27H38N2O+2	C[N+](C)(CCC(=O)CC[N+](C)(C)C1=CC=C(C=C1)CC=C)C2=CC=C(C=C2)CC=C	ASEOEGXVKNFXKD-UHFFFAOYSA-N	No	5.2	406.298	2
2723891	138-15-8	D07539		C5H10ClNO4	C(CC(=O)O)C(C(=O)O)N.Cl	RPAJSBKBKSSMLJ-DFWYDOINSA-N	Yes	NA	183.03	0
40903	SURICLONE			C20H20ClN5O3S2	CN1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3	RMXOUBDDDQUBKD-UHFFFAOYSA-N	No	2.8	477.07	0
3306	Etilefrine	D07931		C10H15NO2	CCNCC(C1=CC(=CC=C1)O)O	SQVIAVUSQAWMKL-UHFFFAOYSA-N	No	0.1	181.11	0
50897	FLUAZIFOP-BUTYL	C11029		C19H20F3NO4	CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F	VAIZTNZGPYBOGF-UHFFFAOYSA-N	No	4.5	383.134	0
12291	1-Methylpiperidine			C6H13N	CN1CCCCC1	PAMIQIKDUOTOBW-UHFFFAOYSA-N	No	1.3	99.105	0
62873	Perphenazine decanoate	D08341		C31H44ClN3O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	WAVWONFNDBPAGA-UHFFFAOYSA-N	No	8.9	557.284	0
150885	N-Methylserotonin	C06212	HMDB0004369	C11H14N2O	CNCCC1=CNC2=C1C=C(C=C2)O	ASUSBMNYRHGZIG-UHFFFAOYSA-N	No	0.7	190.111	0
71073	1,2-Benzisoxazole			C7H5NO	C1=CC=C2C(=C1)C=NO2	KTZQTRPPVKQPFO-UHFFFAOYSA-N	No	1.6	119.037	0
124238	SM-8849			C18H17FN2S	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=CSC(=N3)NC	ZTFDMDJGJVUYQE-UHFFFAOYSA-N	No	5.3	312.11	0
21917771	Alzodef			CH2CaN2+2	C(#N)N.[Ca+2]	STRTXDFFNXSZQB-UHFFFAOYSA-N	Yes	NA	81.984	2
9211	2H-Chromene			C9H8O	C1C=CC2=CC=CC=C2O1	KYNSBQPICQTCGU-UHFFFAOYSA-N	No	2.3	132.058	0
6222	ETHAMOXYTRIPHETOL	C14596		C27H33NO3	CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O	KDYQVUUCWUPJGE-UHFFFAOYSA-N	No	5.2	419.246	0
44593755	NITRO-D-ARGININE			C6H13N5O4	C(CC(C(=O)O)N[N+](=O)[O-])CN=C(N)N	WRLUODMOTSXWIP-SCSAIBSYSA-N	No	-0.7	219.097	0
14770	GALLIUM ARSENIDE			AsGa	[Ga]#[As]	JBRZTFJDHDCESZ-UHFFFAOYSA-N	No	NA	143.847	0
54566	ARGININE BUTYRATE			C10H22N4O4	CCCC(=O)O.C(CC(C(=O)O)N)CN=C(N)N	HTWPXGKLFMPZHG-WCCKRBBISA-N	Yes	NA	262.164	0
135478809	Poly(I:C)			C19H27N7O16P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	ACEVNMQDUCOKHT-UHFFFAOYSA-N	Yes	NA	671.099	0
5475	tilorone			C25H34N2O3	CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC	MPMFCABZENCRHV-UHFFFAOYSA-N	No	4.7	410.257	0
66643037	azadeoxycytidine			C8H12N4O4	C1C(C(ON1N2C=CC(=NC2=O)N)CO)O	RDZJLHBGYNBCPE-NTSWFWBYSA-N	No	-1.7	228.086	0
29243	TETRAHYDROURIDINE			C9H16N2O6	C1CN(C(=O)NC1O)C2C(C(C(O2)CO)O)O	UCKYOOZPSJFJIZ-XVKVHKPRSA-N	No	-2.4	248.101	0
16132126	Galantide			C104H151N25O26S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)CN	TZOJVPDIYKRJSM-GKPUQKAJSA-N	No	-0.9	2199.102	0
36159	2,2',4,4',5-Pentabromodiphenyl ether	C18203	HMDB0037516	C12H5Br5O	C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br	WHPVYXDFIXRKLN-UHFFFAOYSA-N	No	6.9	563.622	0
26172	MOPIDAMOL			C19H31N7O4	C1CCN(CC1)C2=NC(=NC3=CN=C(N=C32)N(CCO)CCO)N(CCO)CCO	FOYWNSCCNCUEPU-UHFFFAOYSA-N	No	-0.6	421.244	0
21948654	Pyrimido[5,4-d]pyrimidine			C6H4N4	C1=C2C(=NC=N1)C=NC=N2	JOZPEVMCAKXSEY-UHFFFAOYSA-N	No	-0.1	132.044	0
3868	2,4-Pyrrolidinedicarboxylic acid			C6H9NO4	C1C(CNC1C(=O)O)C(=O)O	NRSBQSJHFYZIPH-UHFFFAOYSA-N	No	-3.2	159.053	0
135342	D-AP5			C5H12NO5P	C(CC(C(=O)O)N)CP(=O)(O)O	VOROEQBFPPIACJ-SCSAIBSYSA-N	No	-5.3	197.045	0
24588	Beryllium dichloride			BeCl2	[Be+2].[Cl-].[Cl-]	LWBPNIJBHRISSS-UHFFFAOYSA-L	Yes	NA	78.95	0
23618389	prenylcysteine			C8H15NO2S	CC(=CCNC(CS)C(=O)O)C	PGSOFWOYBQXDSO-ZETCQYMHSA-N	No	-1.1	189.082	0
198421	61655-58-1			C8H12Cl2N4	C1CN(CCN1)C2=CN=CC(=N2)Cl.Cl	PFIZGLUIYAZQFU-UHFFFAOYSA-N	Yes	NA	234.044	0
6453004	ENDET			C18H27NO5	CC1=CC(=C(C=C1)C(C)C)OCCN(C)C.C(=CC(=O)O)C(=O)O	CULDXWIUUHJTAF-WLHGVMLRSA-N	Yes	NA	337.189	0
114683	5,6-Dihydroxyindole	C05578	HMDB0004058	C8H7NO2	C1=CNC2=CC(=C(C=C21)O)O	SGNZYJXNUURYCH-UHFFFAOYSA-N	No	1.3	149.048	0
146936	Mtx-gamma-dmpe			C53H86N9O12P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C(CCC(=O)N)C(=O)O)C(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N)OC(=O)CCCCCCCCCCCCC	QUXNXPFUXOBMFG-GGEHFJKESA-N	No	10.2	1071.613	0
5282707	trans-2-Hexenoic acid		HMDB0010719	C6H10O2	CCCC=CC(=O)O	NIONDZDPPYHYKY-SNAWJCMRSA-N	No	1.6	114.068	0
15308	5-HEXENOIC ACID			C6H10O2	C=CCCCC(=O)O	XUDOZULIAWNMIU-UHFFFAOYSA-N	No	1.2	114.068	0
439487	e-64			C15H27N5O5	CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O	LTLYEAJONXGNFG-HBNTYKKESA-N	No	-0.9	357.201	0
5281872	BIFENTHRIN	C10980		C23H22ClF3O2	CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3	OMFRMAHOUUJSGP-UNOMPAQXSA-N	No	6	422.126	0
135618150	POLY I-C			C19H27N7O16P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	ACEVNMQDUCOKHT-ZLOOHWKQSA-N	Yes	NA	671.099	0
5284346	BARIUM CHLORIDE DIHYDRATE			BaCl2H4O2	O.O.[Cl-].[Cl-].[Ba+2]	PWHCIQQGOQTFAE-UHFFFAOYSA-L	Yes	NA	243.864	0
9570071	aldicarb	C11015		C7H14N2O2S	CC(C)(C=NOC(=O)NC)SC	QGLZXHRNAYXIBU-WEVVVXLNSA-N	No	1.1	190.078	0
87098264	hydroxymethylenediphosphonate			CH4O7P2+2	C(O)(O[P+](=O)O)O[P+](=O)O	HGAVECSPCLYBMI-UHFFFAOYSA-P	No	-1.4	189.943	2
87151234	dichloromethylenediphosphonate			CH2Cl2O6P2+2	C(O[P+](=O)O)(O[P+](=O)O)(Cl)Cl	DDZGWXQGDFHXPP-UHFFFAOYSA-P	No	0.4	241.87	2
6328550	DIMETHYLETHOXYSILANE			C4H11OSi	CCO[Si](C)C	DRUOQOFQRYFQGB-UHFFFAOYSA-N	No	NA	103.058	0
11320920	NICKEL CHROMIUM			CrNi	[Cr].[Ni]	VNNRSPGTAMTISX-UHFFFAOYSA-N	Yes	NA	109.876	0
11719	METHYLUREA	C16363		C2H6N2O	CNC(=O)N	XGEGHDBEHXKFPX-UHFFFAOYSA-N	No	-1.4	74.048	0
129630559	asparagine glutamate			C9H15N3O7	C(CC(=O)O)C(C(=O)OOC(=O)C(CC(=O)N)N)N	XGPQZYNDGSOWLW-CNZKWPKMSA-N	No	-5.1	277.091	0
121488147	2-Oxohexestrol			C18H20O3	CCC(C1=CC=C(C=C1)O)C(C2=CC=C(C=C2)O)C(=O)C	HNQLJUUKIAVRLQ-ZWKOTPCHSA-N	No	3.7	284.141	0
3606	hexestrol	"C13101;D01641"		C18H22O2	CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O	PBBGSZCBWVPOOL-UHFFFAOYSA-N	No	5.2	270.162	0
92434	Triflusulfuron-methyl	C18901		C17H19F3N6O6S	CC1=CC=CC(=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C)C(=O)OC	IMEVJVISCHQJRM-UHFFFAOYSA-N	No	3.1	492.104	0
114845	Sulfur oxide			OS	O=S	XTQHKBHJIVJGKJ-UHFFFAOYSA-N	No	0.6	47.967	0
135508835	Poly rI:rC			C76H96N28O58P8	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC8=O)N)COP(=O)(O)O)O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=CNC6=O)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C8N=CNC9=O)COP(=O)(O)OC1C(OC(C1O)N1C=NC2=C1N=CNC2=O)COP(=O)(O)O)O)O	WHJWYLVYKYYDBG-UHFFFAOYSA-N	Yes	NA	2576.332	0
126997	Chlorobromofosfamide			C7H15BrClN2O2P	C1CN(P(=O)(OC1)NCCCl)CCBr	CQEQYBJQFPXKPE-UHFFFAOYSA-N	No	1	303.974	0
5490183	Glucose-cysteine			C9H17NO7S	C(C(C(C(C(C=O)NC(CS)C(=O)O)O)O)O)O	FWJCGYARZCLQFK-TVNFTVLESA-N	No	-5.5	283.073	0
72163	Vinleucinol			C51H69N5O9	CCC(C)C(C(=O)OCC)NC(=O)C1(C2C3(CCN4C3C(C1O)(C=CC4)CC)C5=CC(=C(C=C5N2C)OC)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)O	QSTPFUDHVVIGCL-IPMACKNYSA-N	No	5.1	895.51	0
100427	Palifosfamide	"C16559;D09364"	HMDB0060691	C4H11Cl2N2O2P	C(CCl)NP(=O)(NCCCl)O	BKCJZNIZRWYHBN-UHFFFAOYSA-N	No	-0.4	219.994	0
73314	5-(N-Methyl-N-isobutyl)amiloride			C11H18ClN7O	CC(C)CN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N	RVIUMPLAOXSSGN-UHFFFAOYSA-N	No	1.4	299.126	0
101615773	P-ANP			C125H200N40O35S2	CCC(C)C(C(=NCC(=NC(C)C(=NC(CC(C)C)C(=NC(CO)C(=NC(C)C(=NC(CC(C)C)C(=NC(C)C(=NC(CS)C(=NC(CC(=N)O)C(=NC(CO)C(=O)N(C)C(CC1=CC=CC=C1)C(=NC(CCCNC(=N)N)C(=NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(CCCNC(=N)N)N=C(C(CC(=O)O)N=C(C(C(C)CC)N=C(C(CCCNC(=N)N)N=C(CN=C(C(C)N=C(C(CC4=CC=CC=C4)N=C(C(CS)N=C(C(CO)N=C(C(CO)N=C(C(CCCNC(=N)N)N=C(C)O)O)O)O)O)O)O)O)O)O)O)O	OUTBNBYYWNYIKY-DMUDLSKHSA-N	No	6.1	2886.457	0
107963	Hydroxycotinine			C10H12N2O2	CN1C(CC(C1=O)O)C2=CN=CC=C2	XOKCJXZZNAUIQN-DTWKUNHWSA-N	No	-0.9	192.09	0
71781	Glemanserin	D04320		C20H25NO	C1CN(CCC1C(C2=CC=CC=C2)O)CCC3=CC=CC=C3	AXNGJCOYCMDPQG-UHFFFAOYSA-N	No	3.8	295.194	0
6439262	E 4080			C27H36Cl2N4O3	CN(CCCNC(=O)CC=CC1=CC=C(C=C1)N2C=CN=C2)CCC3=CC(=CC(=C3)OC)OC.Cl.Cl	KKUNFGOKUGASRQ-SLNOCBGISA-N	Yes	NA	534.216	0
164016	349U85			C14H17ClN2O	C1CCN(CC1)C2=CC3=C(C=C2)NC(=O)C=C3.Cl	KYTREJMWHJPVSI-UHFFFAOYSA-N	Yes	NA	264.103	0
18519961	benzene benzene			C12H12	C1=CC=CC=C1.C1=CC=CC=C1	XDLDASNSMGOEMX-UHFFFAOYSA-N	Yes	NA	156.094	0
6918012	AA-193			C16H10ClNO4	C1C(OC2=C(C=C3C(=C21)ON=C3C4=CC=CC=C4)Cl)C(=O)O	RVKIPRIYUGLRFF-UHFFFAOYSA-N	No	3.6	315.03	0
11668	Ethanesulfonic acid			C2H6O3S	CCS(=O)(=O)O	CCIVGXIOQKPBKL-UHFFFAOYSA-N	No	-0.5	110.004	0
65107	Phosphoramidic acid	C02306		H4NO3P	NP(=O)(O)O	PTMHPRAIXMAOOB-UHFFFAOYSA-N	No	-2.3	96.993	0
5281955	Polyoxyethylene sorbitan monooleate	"C11625;D01067"		C32H60O10	CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO	HDTIFOGXOGLRCB-MDZDMXLPSA-N	No	4.8	604.419	0
347521	Sorbitan monooleate			C24H44O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	NWGKJDSIEKMTRX-UHFFFAOYSA-N	No	6	428.314	0
23715168	1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-, monosodium salt, monohydrate			C5H5N4NaO4	C12=C(NC(=O)NC1=O)NC(=O)[N-]2.O.[Na+]	UCUGUQPGZNAZKD-UHFFFAOYSA-M	Yes	NA	208.021	0
70715	1,2,4-Triazin-3-amine			C3H4N4	C1=CN=NC(=N1)N	MJIWQHRXSLOUJN-UHFFFAOYSA-N	No	-1.2	96.044	0
5748203	Cfp-aaf-pab			C32H36N4O7	CC(C(=O)NC(C)C(=O)NC(=O)C(CC1=CC=CC=C1)NC2=CC=C(C=C2)C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	UZKWDJFXHHHJFU-FFXSJNGMSA-N	No	2	588.258	0
331775	6478-73-5			C7H4Cl2N2	C1=C2C(=CC(=C1Cl)Cl)N=CN2	IPRDZAMUYMOJTA-UHFFFAOYSA-N	No	2.7	185.975	0
3165	MLS003171503			C12H12Cl2N2O4	C1=C2C(=CC(=C1Cl)Cl)N(C=N2)C3C(C(C(O3)CO)O)O	XHSQDZXAVJRBMX-UHFFFAOYSA-N	No	1.1	318.017	0
123669	UNII-10I3106D4A			C40H43ClN4O11	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=CC(=[N+](C)C)C=C4OC5=C3C=CC(=C5)N(C)C)N(CC(=O)O)CC(=O)O.[Cl-]	APERIXFHHNDFQV-UHFFFAOYSA-N	Yes	NA	790.262	0
23663412	Cytarabine ocfosfate hydrate	D03046		C27H51N3NaO9P	CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O.O.[Na+]	NSFFYSQTVOCNLX-JKIHJDPOSA-M	Yes	NA	615.326	0
69118679	n6-phenylisopropyladenosine			C19H23N5O4	CC(C)C1(C(C(C(O1)CO)O)O)N2C=NC3=C2N=CN=C3NC4=CC=CC=C4	KYOSRONGDTVPDJ-NVQRDWNXSA-N	No	1.5	385.175	0
72081	Terlipressin	D06672	HMDB0015569	C52H74N16O15S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BENFXAYNYRLAIU-QSVFAHTRSA-N	No	-5.8	1226.496	0
67804972	salicylamide sulfate			C7H9NO6S	C1=CC=C(C(=C1)C(=O)N)O.OS(=O)(=O)O	MHPZPRHLRNMUOW-UHFFFAOYSA-N	Yes	NA	235.015	0
135400457	2-methylquinazolin-4-ol			C9H8N2O	CC1=NC2=CC=CC=C2C(=O)N1	FIEYHAAMDAPVCH-UHFFFAOYSA-N	No	0.7	160.064	0
16686132	tin-mesoporphyrin			C34H36Cl2N4O4Sn	CCC1=C(C2=CC3=NC(=CC4=C(C(=C5N4[Sn+2]N2C1=CC6=NC(=C5)C(=C6C)CC)C)CCC(=O)O)C(=C3C)CCC(=O)O)C.[Cl-].[Cl-]	LLDZJTIZVZFNCM-UHFFFAOYSA-J	Yes	NA	754.114	0
46173407	glycolipid 1			C58H95NO12P2-2	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C)C)C)C)C)C)C)C	QZCSSLRFYDKWIR-IXUDQBJPSA-L	No	13.8	1059.633	-2
36143	32462-30-9	"C12323;D05292"		C8H9NO3	C1=CC(=CC=C1C(C(=O)O)N)O	LJCWONGJFPCTTL-ZETCQYMHSA-N	No	-2.1	167.058	0
72766	Pyrazine diazohydroxide			C4H4N4O	C1=CN=C(C=N1)NN=O	AUWFXUHWMBMPTI-UHFFFAOYSA-N	No	0.3	124.039	0
73277	2-Chloropyrazine			C4H3ClN2	C1=CN=C(C=N1)Cl	GELVZYOEQVJIRR-UHFFFAOYSA-N	No	0.7	113.998	0
98528	N-Hydroxy mda			C10H13NO3	CC(CC1=CC2=C(C=C1)OCO2)NO	FNDCTJYFKOQGTL-UHFFFAOYSA-N	No	1.7	195.09	0
21722	Iprindole	D04605		C19H28N2	CN(C)CCCN1C2=C(CCCCCC2)C3=CC=CC=C31	PLIGPBGDXASWPX-UHFFFAOYSA-N	No	4.6	284.225	0
40704	Pinaverium			C26H41BrNO4+	CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C	DDHUTBKXLWCZCO-UHFFFAOYSA-N	No	5.4	510.222	1
107805	Daca			C18H19N3O	CN(C)CCNC(=O)C1=CC=CC2=CC3=CC=CC=C3N=C21	XBGNERSKEKDZDS-UHFFFAOYSA-N	No	3.3	293.153	0
3025721	4-Acridinecarboxamide			C14H10N2O	C1=CC=C2C(=C1)C=C3C=CC=C(C3=N2)C(=O)N	KCBDLLNCTLQLPL-UHFFFAOYSA-N	No	2.8	222.079	0
95519	Diisoeugenol			C20H24O4	CCC1C(C(C2=CC(=C(C=C12)OC)O)C3=CC(=C(C=C3)O)OC)C	QSYFPBASFNGQSF-UHFFFAOYSA-N	No	4.6	328.167	0
6917718	NOCLOPROST			C22H37ClO4	CCCCC(C)(C)C(C=CC1C(CC(C1CC=CCCCC(=O)O)Cl)O)O	AIOFTOLPMOTZKD-OPVFONCOSA-N	No	4.8	400.238	0
91626	Solusprin			C15H22N2O6	CC(=O)OC1=CC=CC=C1C(=O)O.C(CCN)CC(C(=O)O)N	JJBCTCGUOQYZHK-ZSCHJXSPSA-N	Yes	NA	326.148	0
44450788	ANALOGUE A			C23H23Cl2N3O3	C1CN(CCC1O)C(=O)C(CC2=CC=CC=C2Cl)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl	HJMXVPPJJMSWFO-NRFANRHFSA-N	No	4.3	459.112	0
65494	Sufentanil citrate	D00845		C28H38N2O9S	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	OJCZPLDERGDQRJ-UHFFFAOYSA-N	Yes	NA	578.23	0
36982	2,4'-DICHLOROBIPHENYL	C14246		C12H8Cl2	C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)Cl	UFNIBRDIUNVOMX-UHFFFAOYSA-N	No	5.1	222	0
7966	CYCLOHEXANOL	C00854		C6H12O	C1CCC(CC1)O	HPXRVTGHNJAIIH-UHFFFAOYSA-N	No	1.2	100.089	0
21363	CYCLOHEXYLACETIC ACID		HMDB0031403	C8H14O2	C1CCC(CC1)CC(=O)O	LJOODBDWMQKMFB-UHFFFAOYSA-N	No	2.5	142.099	0
71738	UNII-H2M0WI52MC			C27H45IO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=C3CCC(C4)O)CI)C	QJHZPCLORSPENH-YVJYXHLXSA-N	No	8.8	512.252	0
123928	indium tris(tropolonate)			C21H15InO6	C1=CC=C(C(=O)C=C1)[O-].C1=CC=C(C(=O)C=C1)[O-].C1=CC=C(C(=O)C=C1)[O-].[In+3]	KSMJSFRPGYWEOD-UHFFFAOYSA-K	Yes	NA	477.991	0
91719492	Azo dye			C22H32N4O2	CCN(CCO)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)N(CC)CCO)C)C	UQACKAULSXYLJH-UHFFFAOYSA-N	No	4	384.253	0
81034	Direct Red 46			C32H18Cl2N6Na4O12S4	C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3N)S(=O)(=O)[O-])S(=O)(=O)[O-])Cl)Cl)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]	CVJSWNBRXDCNDI-UHFFFAOYSA-J	Yes	NA	967.883	0
91539	Pigment Yellow 17			C34H30Cl2N6O6	CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4OC)Cl)Cl	VTGOEJALMFECDQ-UHFFFAOYSA-N	No	8	688.16	0
7070	3,3'-DICHLOROBENZIDINE	C19225		C12H10Cl2N2	C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N	HUWXDEQWWKGHRV-UHFFFAOYSA-N	No	3.5	252.022	0
130394	Foy 251			C17H19N3O7S	CS(=O)(=O)O.C1=CC(=CC=C1CC(=O)O)OC(=O)C2=CC=C(C=C2)N=C(N)N	JXMOPIDYHUYOED-UHFFFAOYSA-N	Yes	NA	409.094	0
10097627	PM-10			C24H28N2O8S	CCCCOC(=O)COC1=C(C=CC(=C1)C(=O)CNC(=O)C2=CC3=C(S2)CCNC3)OCC(=O)O	NXJIXDIKWNVEHS-UHFFFAOYSA-N	No	0.5	504.157	0
6440068	Ro-24-2446			C26H34N2O2	CCCCC(=CC=CC(=O)NC(C)CCCC1=CN=CC=C1)C2=CC(=CC=C2)OC	DBAUHMCYPSFGHS-KNNJSQKMSA-N	No	6.4	406.262	0
2724368	Sodium 4-aminosalicylate	C08055		C7H6NNaO3	C1=CC(=C(C=C1N)O)C(=O)[O-].[Na+]	FVVDKUPCWXUVNP-UHFFFAOYSA-M	Yes	NA	175.025	0
71141	Cefminox	D07642		C16H21N7O7S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC(C(=O)O)N)OC)SC2)C(=O)O	JSDXOWVAHXDYCU-VXSYNFHWSA-N	No	-4	519.066	0
135433622	Oxetanocin G			C10H13N5O4	C1=NC2=C(N1C3C(C(O3)CO)CO)N=C(NC2=O)N	BCSLVBZWCFTDPK-UDJQAZALSA-N	No	-2.1	267.097	0
84724	5-Amino-1,3,4-thiadiazole-2-sulfonamide			C2H4N4O2S2	C1(=NN=C(S1)S(=O)(=O)N)N	VGMVBPQOACUDRU-UHFFFAOYSA-N	No	-0.9	179.978	0
11970621	74186-66-6			C6H8N4O5S2	CCOC(=O)C(=O)NC1=NN=C(S1)S(=O)(=O)N	PBXBZRZEOKXAPD-UHFFFAOYSA-N	No	0.4	279.994	0
195627	Ethylsuccinylazolamide			C8H12N4O5S2	CCOC(=O)CCC(=O)NC1=NN=C(S1)S(=O)(=O)N	VBKUNDBTMBRMAA-UHFFFAOYSA-N	No	-0.1	308.025	0
3083283	Ethyladipoylazolamide			C10H16N4O5S2	CCOC(=O)CCCCC(=O)NC1=NN=C(S1)S(=O)(=O)N	SZVBGAZAIOIMDR-UHFFFAOYSA-N	No	0.6	336.056	0
164053	117858-54-5			C59H111N3O9S	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(C)C(=O)NCC(=O)O	MELKZHAKCJIPSL-JYHYCRSOSA-N	No	20.7	1037.804	0
16196650	LE-LE			C44H71ClN16O9	CC(C)CC(C1=CN(N=N1)C(CCC(=O)O)C(=O)N2CCN(CC2)C3=NC(=NC(=N3)NCCOCCOCCOCC#C)N4CCN(CC4)C(=O)C(CCC(=O)O)N5C=C(N=N5)C(CC(C)C)N)N.Cl	PUDVAKJFPWJNAL-DXBNLHAGSA-N	Yes	NA	1002.528	0
1608347	2-((3-Oxo-3-phenylpropyl)amino)acetic acid		HMDB0002042	C11H13NO3	C1=CC=C(C=C1)C(=O)CCNCC(=O)O	XHSURMJJKAFELI-UHFFFAOYSA-N	No	-1.6	207.09	0
2307	Aldecin			C28H37ClO7	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC	KUVIULQEHSCUHY-UHFFFAOYSA-N	No	3	520.223	0
3932	Linopirdine	"C13780;D04741"		C26H21N3O	C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=NC=C4)CC5=CC=NC=C5	YEJCDKJIEMIWRQ-UHFFFAOYSA-N	No	4.1	391.168	0
135530051	8-Hydroxyacyclovir			C8H11N5O4	C(COCN1C2=C(C(=O)NC(=N2)N)NC1=O)O	PTSDSAPWOJZBNX-UHFFFAOYSA-N	No	-2.8	241.081	0
88111	VPAG		HMDB0000901	C14H24O8	CCCC(CCC)C(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O	XXKSYIHWRBBHIC-JVWRJRKNSA-N	No	1.1	320.147	0
95106	N,N-Dipropyl-m-toluamide			C14H21NO	CCCN(CCC)C(=O)C1=CC(=CC=C1)C	RORAIVXVLZSPDZ-UHFFFAOYSA-N	No	3.1	219.162	0
13540	Eedta			C12H20N2O9	C(COCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	SLVOVFVZZFUEAS-UHFFFAOYSA-N	No	-6	336.117	0
54422551	beta-Naphthoxylactic acid			C13H12O4	C1=CC=C2C=C(C=CC2=C1)OCC(C(=O)O)O	WBVCRACVYKIHRY-UHFFFAOYSA-N	No	2.4	232.074	0
101599386	3'-azido-3'-deoxy-5'-beta-d-glucopyranuronosylthymidine			C16H21N5O10	CC1=CN(C(=O)NC1=O)C2CC(C(O2)C(C3C(C(C(C(O3)C(=O)O)O)O)O)O)N=[N+]=[N-]	AJMKWAPOONUFNN-UXNZSTJESA-N	No	-1.3	443.129	0
5318463	Iridal			C30H50O3	CC(=CCCC(=CCCC(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)C)C	KWHXMASXPBOSRE-JKIIOOKNSA-N	No	6.9	458.376	0
15324	CALCIUM STEARATE	D03310		C36H70CaO4	CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]	CJZGTCYPCWQAJB-UHFFFAOYSA-L	Yes	NA	606.49	0
16211445	87871-87-2			AlLi	[Li].[Al]	JFBZPFYRPYOZCQ-UHFFFAOYSA-N	Yes	NA	33.998	0
14488	Aluminum trihydride			AlH3	[AlH3]	AZDRQVAHHNSJOQ-UHFFFAOYSA-N	No	NA	30.005	0
3431600	54655-07-1			C5H9LiSi	[Li+].C[Si](C)(C)C#[C-]	WDDOQHLJFOUQMW-UHFFFAOYSA-N	Yes	NA	104.063	0
4381	N-Methyl-1-deoxynojirimycin		HMDB0035360	C7H15NO4	CN1CC(C(C(C1CO)O)O)O	AAKDPDFZMNYDLR-UHFFFAOYSA-N	No	-1.9	177.1	0
104931	Eudragit RS			C19H34ClNO6	CCOC(=O)C=C.CC(=C)C(=O)OC.CC(=C)C(=O)OCC[N+](C)(C)C.[Cl-]	FSXVSUSRJXIJHB-UHFFFAOYSA-M	Yes	NA	407.207	0
182489	Indomethacin octyl ester			C27H32ClNO4	CCCCCCCCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C	UFPZDYZMJGWJFG-UHFFFAOYSA-N	No	8	469.202	0
26066	glycinate			C2H4NO2-	C(C(=O)[O-])N	DHMQDGOQFOQNFH-UHFFFAOYSA-M	No	-2.8	74.024	-1
6852393	5alpha-Androst-16-en-3-one			C19H28O	CC12CCC3C(C1CC=C2)CCC4C3(CCC(=O)C4)C	HFVMLYAGWXSTQI-QYXZOKGRSA-N	No	4.9	272.214	0
135403832	139987-54-5	C11374		C27H24N4O6	CC1=NC2=C(C3=C(C=CC(=C3)CNC4=CC5=C(C=C4)C(=O)N(C5)C(CCC(=O)O)C(=O)O)C=C2)C(=O)N1	BRVFNEZMTRVUGW-QFIPXVFZSA-N	No	1.9	500.17	0
22483893	2875-36-7			C8H17Na	CCCCCCC[CH2-].[Na+]	JCTBGDVMRIUPPA-UHFFFAOYSA-N	Yes	NA	136.123	0
2735107	Sodium octyl sulfate			C8H17NaO4S	CCCCCCCCOS(=O)(=O)[O-].[Na+]	WFRKJMRGXGWHBM-UHFFFAOYSA-M	Yes	NA	232.075	0
71734	enocitabine	D01633		C31H55N3O6	CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O	SAMRUMKYXPVKPA-VFKOLLTISA-N	No	9.2	565.409	0
23663981	CS-518	D09774		C13H11N2NaO2S	C1CC2=C(C=C1C(=O)[O-])SC(=C2)CN3C=CN=C3.[Na+]	BGXXYHIWOXFRLF-UHFFFAOYSA-M	Yes	NA	282.044	0
94320	Acetoxolone	C17734		C32H48O5	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	FTQDJVZNPJRVPG-XWEVEMRCSA-N	No	7	512.35	0
9237	1,4-Diazabicyclo[2.2.2]octane			C6H12N2	C1CN2CCN1CC2	IMNIMPAHZVJRPE-UHFFFAOYSA-N	No	-0.2	112.1	0
151261	D-ribulose		HMDB0000621	C5H10O5	C(C(C(C(=O)CO)O)O)O	ZAQJHHRNXZUBTE-NQXXGFSBSA-N	No	-2.6	150.053	0
135431144	INT Formazan			C19H14IN5O2	C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)I)N=NC3=CC=C(C=C3)[N+](=O)[O-]	BWJJSYVJOLHQFF-UHFFFAOYSA-N	No	6.2	471.019	0
64945	Ursolic acid	C08988	HMDB0002395	C30H48O3	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O	WCGUUGGRBIKTOS-GPOJBZKASA-N	No	7.3	456.36	0
73299	Hederagenin			C30H48O4	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C	PGOYMURMZNDHNS-MYPRUECHSA-N	No	6.8	472.355	0
119034	Asiatic acid	C08617		C30H48O5	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O	JXSVIVRDWWRQRT-UYDOISQJSA-N	No	5.7	488.35	0
17885	Disperse red 11			C15H12N2O3	COC1=C(C2=C(C(=C1)N)C(=O)C3=CC=CC=C3C2=O)N	TUXJTJITXCHUEL-UHFFFAOYSA-N	No	2.6	268.085	0
17191	Disperse blue 3			C17H16N2O3	CNC1=C2C(=C(C=C1)NCCO)C(=O)C3=CC=CC=C3C2=O	NLXFWUZKOOWWFD-UHFFFAOYSA-N	No	3.3	296.116	0
62604	Alizarin Violet R			C28H20N2Na2O8S2	CC1=CC(=C(C=C1)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=C(C=C(C=C5)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	FBNCDTLHQPLASV-UHFFFAOYSA-L	Yes	NA	622.046	0
4753	phenacemide	"C07428;D00504"	HMDB0015253	C9H10N2O2	C1=CC=C(C=C1)CC(=O)NC(=O)N	XPFRXWCVYUEORT-UHFFFAOYSA-N	No	0.9	178.074	0
5372246	25-Hydroxycalciferol			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-VBSLZDRTSA-N	No	6	412.334	0
3547	Fasudil	D07941		C14H17N3O2S	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3	NGOGFTYYXHNFQH-UHFFFAOYSA-N	No	1	291.104	0
9577	5-Fluoro-dl-tryptophan			C11H11FN2O2	C1=CC2=C(C=C1F)C(=CN2)CC(C(=O)O)N	INPQIVHQSQUEAJ-UHFFFAOYSA-N	No	-0.7	222.08	0
2825	Homocaine		HMDB0041860	C18H23NO4	CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3	NMPOSNRHZIWLLL-UHFFFAOYSA-N	No	2.7	317.163	0
12224242	diazopropane			C3H6N2	CCC=[N+]=[N-]	BZWJDKJBAVXCMH-UHFFFAOYSA-N	No	0.6	70.053	0
51577	1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol			C8H17NO5	C1C(C(C(C(N1CCO)CO)O)O)O	IBAQFPQHRJAVAV-UHFFFAOYSA-N	No	-2.6	207.111	0
104994	1,N6-ETHENOADENINE			C7H5N5	C1=CN2C=NC3=C(C2=N1)NC=N3	OGVOXGPIHFKUGM-UHFFFAOYSA-N	No	1	159.054	0
11734	2-Chloropropionic acid			C3H5ClO2	CC(C(=O)O)Cl	GAWAYYRQGQZKCR-UHFFFAOYSA-N	No	0.8	107.998	0
151018	5-methoxy-L-tryptophan		HMDB0002339	C12H14N2O3	COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N	KVNPSKDDJARYKK-JTQLQIEISA-N	No	-0.8	234.1	0
132362	n-Butyl 2-imidazolyl disulfide			C7H12N2S2	CCCCSSC1=NC=CN1	SBXVGBRRYUGRRZ-UHFFFAOYSA-N	No	2.2	188.044	0
15592785	2-imidazolyl disulfide			C6H6N4S2	C1=CN=C(N1)SSC2=NC=CN2	UIOKLEZTPFZUMQ-UHFFFAOYSA-N	No	1	198.003	0
71343711	1H-Imidazole, 2-(decyldithio)-			C13H24N2S2	CCCCCCCCCCSSC1=NC=CN1	DNYLGTSNAQIWKM-UHFFFAOYSA-N	No	5.4	272.138	0
53569	Milacemide			C7H16N2O	CCCCCNCC(=O)N	GJNNXIYZWIZFRH-UHFFFAOYSA-N	No	0.5	144.126	0
12299	Pentenoic acid			C5H8O2	CCC=CC(=O)O	YIYBQIKDCADOSF-UHFFFAOYSA-N	No	1	100.052	0
6423	CHLOROPICRIN	C18445	HMDB0062271	CCl3NO2	C([N+](=O)[O-])(Cl)(Cl)Cl	LFHISGNCFUNFFM-UHFFFAOYSA-N	No	2.1	162.899	0
21908873	68131-04-4			C9H8Na2O4	C1C2C=CC1C(C2C(=O)[O-])C(=O)[O-].[Na+].[Na+]	HMGUIQPKFUZDPV-UHFFFAOYSA-L	Yes	NA	226.022	0
439306	Laminaran			C18H32O16	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	DBTMGCOVALSLOR-VPNXCSTESA-N	No	-5.8	504.169	0
3038496	SC 51			C10H9Br2N3O2	CCOC(=O)CC1=CN2C=C(N=C(C2=N1)Br)Br	JDTMKOHIRCAOFA-UHFFFAOYSA-N	No	2.9	362.904	0
54684461	DOXYCYCLINE MONOHYDRATE	D00307		C22H26N2O9	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O	FZKWRPSUNUOXKJ-CVHRZJFOSA-N	Yes	NA	462.164	0
10286365	11beta-Hydroxyandrosterone	C14606	HMDB0002984	C19H30O3	CC12CCC(CC1CCC3C2C(CC4(C3CCC4=O)C)O)O	PIXFHVWJOVNKQK-PTXZMSDUSA-N	No	2.5	306.219	0
5271	SQ-29548			C21H29N3O4	C1CC2C(C(C1O2)CC=CCCCC(=O)O)CNNC(=O)NC3=CC=CC=C3	RJNDVCNWVBWHLY-UHFFFAOYSA-N	No	0.3	387.216	0
123977	Tyr-ile-gly-ser-arg			C26H42N8O8	CCC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	MWOGMBZGFFZBMK-LJZWMIMPSA-N	No	-5.3	594.313	0
162824	Resiniferonol	C09178		C20H28O6	CC1CC(C(C2C1(C3C=C(C(=O)C3(CC(=C2)CO)O)C)O)O)(C(=C)C)O	XJOIANWCBZYENR-IXUTXISSSA-N	No	-0.5	364.189	0
60794	BIZELESIN	D03137		C43H36Cl2N8O5	CC1=CNC2=C(C=C3C(=C12)C(CN3C(=O)C4=CC5=C(N4)C=CC(=C5)NC(=O)NC6=CC7=C(C=C6)NC(=C7)C(=O)N8CC(C9=C1C(=CNC1=C(C=C98)O)C)CCl)CCl)O	FONKWHRXTPJODV-DNQXCXABSA-N	No	6.5	814.219	0
66915701	cyclopropylpyrroloindole			C13H10N2	C1CC1C2=CC3=CC=C4C(=CC=N4)C3=N2	ANDCDPBTSFSYLB-UHFFFAOYSA-N	No	1.8	194.084	0
73240	Antibiotic CC 1065			C37H33N7O8	CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C7CCN(C7=C(C(=C6N5)OC)O)C(=O)C8=CC9=C1CCN(C1=C(C(=C9N8)OC)O)C(=O)N	UOWVMDUEMSNCAV-UHFFFAOYSA-N	No	2.4	703.239	0
6917987	ADOZELESIN			C30H22N4O4	CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)C7=CC8=CC=CC=C8O7	BYRVKDUQDLJUBX-JJCDCTGGSA-N	No	4.4	502.164	0
168839	Lithospermic acid			C27H22O12	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	UJZQBMQZMKFSRV-FGCOXFRFSA-N	No	2.8	538.111	0
5245	Risedronate	"C08233;D08484"	HMDB0015022	C7H11NO7P2	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	IIDJRNMFWXDHID-UHFFFAOYSA-N	No	-3.1	283.001	0
15629	MONOLINURON	C18794		C9H11ClN2O2	CN(C(=O)NC1=CC=C(C=C1)Cl)OC	LKJPSUCKSLORMF-UHFFFAOYSA-N	No	2.3	214.051	0
446013	FADH2	C01352	HMDB0001197	C27H35N9O15P2	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	YPZRHBJKEMOYQH-UYBVJOGSSA-N	No	-4.8	787.173	0
91974133	Chromostatin			C78H120N24O35	CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)N2CCCC2C(=O)O)NC(=O)CNC(=O)C3CCCN3C(=O)C(CO)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)N	FKWODCKMWMFWHE-IZIWSLEDSA-N	No	-16	1952.835	0
12228	METHYL ISOCYANATE			C2H3NO	CN=C=O	HAMGRBXTJNITHG-UHFFFAOYSA-N	No	1.1	57.021	0
453623	(S)-2-((S)-3-Amino-3-carboxypropanamido)succinic acid			C8H12N2O7	C(C(C(=O)O)N)C(=O)NC(CC(=O)O)C(=O)O	KXAWLANLJYMEGB-IMJSIDKUSA-N	No	-5	248.064	0
115216	(2s,5s)-2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran			C22H28O7	COC1=CC(=CC(=C1OC)OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC	YCCPYTPBHUIHGW-HOTGVXAUSA-N	No	3.5	404.184	0
13351	3-amino-2-fluoropropanoic acid	C16632	HMDB0060434	C3H6FNO2	C(C(C(=O)O)F)N	OJQNRNQELNLWHH-UHFFFAOYSA-N	No	-3	107.038	0
31620	Terbutaline sulphate			C24H40N2O10S	CC(C)(C)[NH2+]CC(C1=CC(=CC(=C1)O)O)O.CC(C)(C)[NH2+]CC(C1=CC(=CC(=C1)O)O)O.[O-]S(=O)(=O)[O-]	KFVSLSTULZVNPG-UHFFFAOYSA-N	Yes	NA	548.24	0
57697	Pemirolast	D07476	HMDB0015023	C10H8N6O	CC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3	HIANJWSAHKJQTH-UHFFFAOYSA-N	No	-0.3	228.076	0
443866	PEMIROLAST POTASSIUM	D01088		C10H7KN6O	CC1=CC=CN2C1=NC=C(C2=O)C3=NN=N[N-]3.[K+]	NMMVKSMGBDRONO-UHFFFAOYSA-N	Yes	NA	266.032	0
23681059	naproxen sodium	D00970		C14H13NaO3	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].[Na+]	CDBRNDSHEYLDJV-FVGYRXGTSA-M	Yes	NA	252.076	0
513472	beta-neuraminic acid		HMDB0000830	C9H17NO8	C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)N)O	CERZMXAJYMMUDR-YOQZMRDMSA-N	No	-6	267.095	0
17506	Etamsylate	D01282		C10H17NO5S	CCNCC.C1=CC(=C(C=C1O)S(=O)(=O)O)O	HBGOLJKPSFNJSD-UHFFFAOYSA-N	Yes	NA	263.083	0
126213	2,5-Diisothiocyanatobenzenesulfonic acid			C8H4N2O3S3	C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)N=C=S	GAZYMQNPYHXJCK-UHFFFAOYSA-N	No	3.5	271.938	0
24454	Calcium biphosphate	C13556		CaH4O8P2	OP(=O)(O)[O-].OP(=O)(O)[O-].[Ca+2]	YYRMJZQKEFZXMX-UHFFFAOYSA-L	Yes	NA	233.901	0
114715	DEAVP			C44H61N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)O	SXYIOPJBWYQZRQ-OYPCIUFNSA-N	No	-5.8	1027.4	0
7422	3-Nitrotoluene	C19486		C7H7NO2	CC1=CC(=CC=C1)[N+](=O)[O-]	QZYHIOPPLUPUJF-UHFFFAOYSA-N	No	2.4	137.048	0
6918099	CHEMBL418565			C18H20N4O6	COC1=CC(=CC(=C1OC)OC)COC2=NN3C=C(N=C3C=C2)NC(=O)OC	UMSHZWFCVXIDEO-UHFFFAOYSA-N	No	2	388.138	0
72271	7-Hydroxystaurosporine			C28H26N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC	PBCZSGKMGDDXIJ-HQCWYSJUSA-N	No	2.7	482.195	0
94217	p-Menth-8-ene-1,2-diol	C18020		C10H18O2	CC(=C)C1CCC(C(C1)O)(C)O	WKZWTZTZWGWEGE-UHFFFAOYSA-N	No	1.5	170.131	0
162817	8-Hydroxymianserin			C18H20N2O	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2C=CC(=C4)O	YTMQIPGEXLWJTN-UHFFFAOYSA-N	No	3	280.158	0
91769	Zolantidine			C22H27N3OS	C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3	KUBONGDXTUOOLM-UHFFFAOYSA-N	No	5.4	381.187	0
131751311	AS 1-2		HMDB0032795	C39H73NO9	CCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O	NHVGKAGJOWJYCD-VFRXEOFNSA-N	No	9.1	699.529	0
12968	EPTC	C11081		C9H19NOS	CCCN(CCC)C(=O)SCC	GUVLYNGULCJVDO-UHFFFAOYSA-N	No	3.2	189.119	0
14337	CYCLOATE	C18780		C11H21NOS	CCN(C1CCCCC1)C(=O)SCC	DFCAFRGABIXSDS-UHFFFAOYSA-N	No	4.1	215.134	0
3035023	Jmv 180			C55H72N8O18S	CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NCCCCCC(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)OCCC4=CC=CC=C4	PFMXXIJBGKRAJY-ITMZJIMRSA-N	No	3.1	1164.469	0
46723	IN 321			C17H30Br2N2	CC1C2=CC=CC=C2CC[N+]1(C)CCC[N+](C)(C)C.[Br-].[Br-]	OXCMEGSBLSWICP-UHFFFAOYSA-L	Yes	NA	422.076	0
6439001	sPNAE			C55H108NO8P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	PSYGBOABGWIDHH-UCNYNZSPSA-N	No	20.7	941.781	0
65902	Umespirone			C28H40N4O5	CCCCN1C(=O)C2C(=O)N(C(=O)C(C1=O)C2(C)C)CCCCN3CCN(CC3)C4=CC=CC=C4OC	BXNRTMZZILHVNJ-UHFFFAOYSA-N	No	3.4	512.3	0
15030365	Ciclotropium			C24H36NO2+	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(C3CCCC3)C4=CC=CC=C4)C	WNMNMBROVJBYLM-CFKXAFPQSA-N	No	6	370.275	1
12880061	Mullite			Al6O13Si2	O=[Al]O[Al]=O.O=[Al]O[Al]=O.O=[Al]O[Al]=O.O=[Si]=O.O=[Si]=O	KZHJGOXRZJKJNY-UHFFFAOYSA-N	Yes	NA	425.777	0
6918081	Dexmedetomidine HCL	D01205		C13H17ClN2	CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C.Cl	VPNGEIHDPSLNMU-MERQFXBCSA-N	Yes	NA	236.108	0
3051460	D 701			C19H26Cl2N4S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2N=CC=C4.Cl.Cl	YRNLTCYIXCXOOA-UHFFFAOYSA-N	Yes	NA	412.126	0
17113	2440-22-4	D03913		C13H11N3O	CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2	MCPKSFINULVDNX-UHFFFAOYSA-N	No	4.3	225.09	0
55008	ILMOFOSINE	D04504		C26H56NO5PS	CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C	ODEDPKNSRBCSDO-UHFFFAOYSA-N	No	7.5	525.362	0
5086	127500-84-9			C12H12FN3OS	C1=CC(=CC(=C1)F)C2=C(N=CS2)C(=O)NCCN	SCKBPXUWGMKLDM-UHFFFAOYSA-N	No	1.4	265.069	0
163727	Lazabemide hydrochloride	D01097		C8H11Cl2N3O	C1=CC(=NC=C1Cl)C(=O)NCCN.Cl	JMFKTFLARGGXCC-UHFFFAOYSA-N	Yes	NA	235.028	0
16040535	22750-54-5			CdCl2O6	[O-]Cl(=O)=O.[O-]Cl(=O)=O.[Cd+2]	KTTSJTVLWUJJMN-UHFFFAOYSA-L	Yes	NA	279.811	0
108097	Polyisohexylcyanoacrylate			C10H15NO2	CC(C)CCCOC(=O)C(=C)C#N	HFQQYIUTYJVYFZ-UHFFFAOYSA-N	No	2.7	181.11	0
58144	Indolophenanthridine			C19H18N2	CN1CC2=CC=CC=C2C3C1CC4=CNC5=CC=CC3=C45	WRNKIDLXXXIELU-IEBWSBKVSA-N	No	3.5	274.147	0
12441	Bulbocapnine	C09367		C19H19NO4	CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3	LODGIKWNLDQZBM-LBPRGKRZSA-N	No	2.9	325.131	0
441334	Terbutaline sulfate	D00688		C24H40N2O10S	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O.CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O	KFVSLSTULZVNPG-UHFFFAOYSA-N	Yes	NA	548.24	0
164283	4-Agtp			C16H22N4O7S	C1=CC(=C(C=C1O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N	GWRHLCBVVARMDR-QWRGUYRKSA-N	No	-3.6	414.121	0
609483	Arc 239			C24H29N3O3	CC1(C2=CC=CC=C2C(=O)N(C1=O)CCN3CCN(CC3)C4=CC=CC=C4OC)C	JFNKXGOEOQCXDM-UHFFFAOYSA-N	No	3.4	407.221	0
128841	H-Ala-Glu-OH	C20958		C8H14N2O5	CC(C(=O)NC(CCC(=O)O)C(=O)O)N	VYZAGTDAHUIRQA-WHFBIAKZSA-N	No	-3.8	218.09	0
4919	procyclidine	"C07378;D08425"	HMDB0014531	C19H29NO	C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O	WYDUSKDSKCASEF-UHFFFAOYSA-N	No	4.1	287.225	0
54331	Fosfomycin trometamol			C7H18NO7P	CC1C(O1)P(=O)(O)[O-].C(C(CO)(CO)[NH3+])O	QZJIMDIBFFHQDW-LMLSDSMGSA-N	Yes	NA	259.082	0
19234	Inositocalcium			C6H6CaMgO24P6-8	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Mg+2].[Ca+2]	JWJNVODPOMYTLT-UHFFFAOYSA-B	Yes	NA	711.715	-8
34001	cetraxate hydrochloride	D02266		C17H24ClNO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O.Cl	USROQQUKEBHOFF-UHFFFAOYSA-N	Yes	NA	341.139	0
163885	112415-83-5			C28H32Cl4FN5O2	C1CN(C(CN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N)CCCC(C3=CC=C(C=C3)F)C4=CN=CC=C4.Cl.Cl	KQZLAOQGNIIITJ-UHFFFAOYSA-N	Yes	NA	631.126	0
3926	LIDOFLAZINE	D04733		C30H35F2N3O	CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	ZBIAKUMOEKILTF-UHFFFAOYSA-N	No	6	491.275	0
83852	Cbz-diol	C07495		C15H14N2O3	C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O	PRGQOPPDPVELEG-UHFFFAOYSA-N	No	0.3	270.1	0
7106	9,10-Dihydroacridine			C13H11N	C1C2=CC=CC=C2NC3=CC=CC=C31	HJCUTNIGJHJGCF-UHFFFAOYSA-N	No	3.5	181.089	0
22833429	lodestone			Fe3H8O4	O.O.O.O.[Fe].[Fe].[Fe]	IKHQQBKIDMRMEU-UHFFFAOYSA-N	Yes	NA	239.847	0
129652251	hexamethylenedisiloxane			C6H12O2Si4	C(CCC[Si]O[Si])CC[Si]O[Si]	YCNAJCTXSBQCMY-UHFFFAOYSA-N	No	NA	227.991	0
56009	Rolafagrel			C14H12N2O2	C1CC(=CC2=C1C=CC(=C2)C(=O)O)N3C=CN=C3	DQEDSIVMYUUZCK-UHFFFAOYSA-N	No	2	240.09	0
5330	sulfamethoxypyridazine	D02439		C11H12N4O3S	COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N	VLYWMPOKSSWJAL-UHFFFAOYSA-N	No	0.3	280.063	0
10329304	Iron chloride			Cl2Fe	[Cl-].[Cl-].[Fe+2]	NMCUIPGRVMDVDB-UHFFFAOYSA-L	Yes	NA	125.873	0
5284514	ACRIVASTINE	D02760	HMDB0240231	C22H24N2O2	CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC(=N3)C=CC(=O)O	PWACSDKDOHSSQD-IUTFFREVSA-N	No	1.6	348.184	0
100137	1-Phenyl-1,2,3,4-tetrahydroisoquinoline			C15H15N	C1CNC(C2=CC=CC=C21)C3=CC=CC=C3	PRTRSEDVLBBFJZ-UHFFFAOYSA-N	No	3	209.12	0
6439477	Leustroducsin B			C34H56NO10P	CCC1C=CC(=O)OC1C=CC(CCN)(C(CC(C=CC=CC2CCCC(C2)OC(=O)CCCCC(C)CC)O)OP(=O)(O)O)O	ZYSAHMPRXHPPAK-JKWCDDFISA-N	No	1.8	669.364	0
197559	1-(Perfluoro-n-hexyl)decane			C16H21F13	CCCCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	FEBCMJRMESQQMH-UHFFFAOYSA-N	No	9.7	460.144	0
17869	2-(Dimethylamino)ethyl methacrylate			C8H15NO2	CC(=C)C(=O)OCCN(C)C	JKNCOURZONDCGV-UHFFFAOYSA-N	No	1.2	157.11	0
2313	bendazac	D01594		C16H14N2O3	C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O	BYFMCKSPFYVMOU-UHFFFAOYSA-N	No	3.1	282.1	0
13041095	Bendazac L-lysine			C22H28N4O5	C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O.C(CCN)CC(C(=O)O)N	OCOCFNMFLNFNIA-ZSCHJXSPSA-N	Yes	NA	428.206	0
129651159	fluoresceine isothiocyanate			C21H11NO5S	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C(=CC(=C5)O)N=C=S	FVEQUJVAFTWLED-UHFFFAOYSA-N	No	4.8	389.036	0
137234713	methyltetrahydrofolic acid			C20H25N7O6	CC(CC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2)C(=O)NC(=N3)N)C(=O)O	OSSQVWUXYUDQKW-LDUAJXOISA-N	No	-0.1	459.187	0
137228807	folate zinc copper			C76H76CuN28O24Zn	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.[Cu].[Zn]	SGVGQHJUFXMFSL-TVDTVNDRSA-N	Yes	NA	1891.417	0
168400	Calcium Magnesium Phosphate			CaMgO4P+	[O-]P(=O)([O-])[O-].[Mg+2].[Ca+2]	KMQAPZBMEMMKSS-UHFFFAOYSA-K	Yes	NA	158.901	1
17607423	2-hydroxyphenyl-glycine			C8H9NO3	C1=CC=C(C(=C1)NCC(=O)O)O	QDAYZTZGLPEDOB-UHFFFAOYSA-N	No	1.1	167.058	0
66025	N-Phenylglycine			C8H9NO2	C1=CC=C(C=C1)NCC(=O)O	NPKSPKHJBVJUKB-UHFFFAOYSA-N	No	0.6	151.063	0
5287554	Menaquinone-7			C46H64O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	RAKQPZMEYJZGPI-LJWNYQGCSA-N	No	14.5	648.491	0
104762	mizoribine	D01392	HMDB0041934	C9H13N3O6	C1=NC(=C(N1C2C(C(C(O2)CO)O)O)O)C(=O)N	HZQDCMWJEBCWBR-UUOKFMHZSA-N	No	-1.9	259.08	0
54267	monobutyltin			C4H9Sn+3	CCCC[Sn+3]	NPAIMXWXWPJRES-UHFFFAOYSA-N	No	NA	176.973	3
14236	Butyltin trichloride			C4H9Cl3Sn	CCCC[Sn](Cl)(Cl)Cl	YMLFYGFCXGNERH-UHFFFAOYSA-K	No	NA	281.879	0
4169	metolachlor	C10953		C15H22ClNO2	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C	WVQBLGZPHOPPFO-UHFFFAOYSA-N	No	3.1	283.134	0
1678	3-nitropropionic acid	C05669	HMDB0034259	C3H5NO4	C(C[N+](=O)[O-])C(=O)O	WBLZUCOIBUDNBV-UHFFFAOYSA-N	No	-0.5	119.022	0
32832	3-Nitropropanol			C3H7NO3	C(C[N+](=O)[O-])CO	YISPKQZWSIMXMX-UHFFFAOYSA-N	No	-0.3	105.043	0
2218	APRINDINE	D02969	HMDB0015498	C22H30N2	CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3	NZLBHDRPUJLHCE-UHFFFAOYSA-N	No	5.2	322.241	0
101187754	lactotetraosylceramide			C68H126N2O24	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)O)O)C(C=CCCCCCCCCCCCCC)O)O	CRQUSDUKWWHPIS-XQGJQXQVSA-N	No	9.5	1354.87	0
135418360	CI 972			C11H12ClN5OS	C1=CSC=C1CC2=C(NC3=C2N=C(NC3=O)N)N.Cl	SLNICZJKQXPOJA-UHFFFAOYSA-N	Yes	NA	297.045	0
134164	Slcnu			C12H22ClN4O3	CC1(CC(CC(N1[O])(C)C)NC(=O)N(CCCl)N=O)C	UAXKBFHONACCHL-UHFFFAOYSA-N	No	2.3	305.138	0
39214	NIMUSTINE	D08276		C9H13ClN6O2	CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O	VFEDRRNHLBGPNN-UHFFFAOYSA-N	No	0.4	272.079	0
10125744	creatine citrate			C10H17N3O9	CN(CC(=O)O)C(=N)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	MBBREGJRSROLGD-UHFFFAOYSA-N	Yes	NA	323.096	0
26106	13551-92-3			C6H9N3O4	C1=CN(C(=N1)[N+](=O)[O-])CC(CO)O	NUGLIYXAARVRPQ-UHFFFAOYSA-N	No	-1	187.059	0
23009	Nimorazole	D07352		C9H14N4O3	C1COCCN1CCN2C=NC=C2[N+](=O)[O-]	MDJFHRLTPRPZLY-UHFFFAOYSA-N	No	-0.4	226.107	0
100153	RSU-1069			C8H12N4O3	C1CN1CC(CN2C=CN=C2[N+](=O)[O-])O	OEWYWFJWBZNJJG-UHFFFAOYSA-N	No	-0.1	212.091	0
3035583	2,3-Bis(acetylthio)propanesulfonamide			C7H13NO4S3	CC(=O)SCC(CS(=O)(=O)N)SC(=O)C	ADCWQVPHIAJQLW-UHFFFAOYSA-N	No	-0.1	271.001	0
19593510	methyl methacrylate methanol			C6H12O3	CC(=C)C(=O)OC.CO	ZMVHTLOQSTVDFE-UHFFFAOYSA-N	Yes	NA	132.079	0
6191	2,3-DINITROPHENOL			C6H4N2O5	C1=CC(=C(C(=C1)O)[N+](=O)[O-])[N+](=O)[O-]	MHKBMNACOMRIAW-UHFFFAOYSA-N	No	1.9	184.012	0
95526	20640-68-0		HMDB0042011	C11H13NO3S	CC(=O)NC(CSC1=CC=CC=C1)C(=O)O	CICOZWHZVMOPJS-UHFFFAOYSA-N	No	1.4	239.062	0
2723735	Phenylmercapturic acid			C11H13NO3S	CC(=O)NC(CSC1=CC=CC=C1)C(=O)O	CICOZWHZVMOPJS-JTQLQIEISA-N	No	1.4	239.062	0
73608879	Antimony cation (5+)			Sb+5	[Sb+5]	ZDINGUUTWDGGFF-UHFFFAOYSA-N	No	NA	120.904	5
444237	Sucrosofate			C12H22O35S8	C(C1C(C(C(C(O1)OC2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O	WEPNHBQBLCNOBB-UGDNZRGBSA-N	No	-8.6	981.771	0
24728071	4,6-Dibromo-1H-indazole			C7H4Br2N2	C1=C(C=C2C(=C1Br)C=NN2)Br	VISLECNHRSEMPR-UHFFFAOYSA-N	No	2.9	275.872	0
69537	647-42-7			C8H5F13O	C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	GRJRKPMIRMSBNK-UHFFFAOYSA-N	No	4.4	364.013	0
7837	GLYCIDYL METHACRYLATE			C7H10O3	CC(=C)C(=O)OCC1CO1	VOZRXNHHFUQHIL-UHFFFAOYSA-N	No	0.8	142.063	0
129630738	dichloro-diphenyl-trichloroethane			C14H9Cl5	C1=CC=C(C=C1)C(C2=C(C(=CC=C2)Cl)Cl)C(Cl)(Cl)Cl	PEXKIPRKGNEQPD-UHFFFAOYSA-N	No	6.7	353.912	0
10176262	Calcium bicarbonate			C2H2CaO6	C(=O)(O)[O-].C(=O)(O)[O-].[Ca+2]	NKWPZUCBCARRDP-UHFFFAOYSA-L	Yes	NA	161.948	0
14367919	Magnesium potassium orthophosphate			KMgO4P	[O-]P(=O)([O-])[O-].[Mg+2].[K+]	YQRTZUSEPDULET-UHFFFAOYSA-K	Yes	NA	157.902	0
129637728	vitamin b12 a			C62H90CoN13O15P	CC1C2=C(C3=NC(=CC4=NC(=C(C5=NC(C(C1(CCC(=O)NCC(C)OP(=O)([O-])OC6C(OC(C6O)N7C=NC8=C7C=C(C(=C8)C)C)CO)CC(=O)N)[N-]2)(C(C5CCC(=O)N)(C)CC(=O)N)C)C)C(C4CCC(=O)N)(C)CC(=O)N)C(C3CCC(=O)N)(C)C)C.O.[Co+2]	JVHUDAAFOCPFOE-RKJOKURZSA-L	Yes	NA	1346.575	0
23697355	2,6-Dichloroindophenol sodium salt	C03822		C12H6Cl2NNaO2	C1=CC(=CC=C1N=C2C=C(C(=O)C(=C2)Cl)Cl)[O-].[Na+]	CVSUAFOWIXUYQA-UHFFFAOYSA-M	Yes	NA	288.967	0
119547	Poly-N-acetyllactosamine		HMDB0006583	C14H25NO11	CC(=O)NC(C=O)C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O	HESSGHHCXGBPAJ-ZBELOFFLSA-N	No	-5	383.143	0
3032615	4-Thiouridine			C9H12N2O5S	C1=CN(C(=O)NC1=S)C2C(C(C(O2)CO)O)O	ZLOIGESWDJYCTF-XVFCMESISA-N	No	-1.4	260.047	0
22838429	4-Thio-UDP			C9H14N2O11P2S	C1=CN(C(=O)NC1=S)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O	OGVPOARJPKSLBM-XVFCMESISA-N	No	-4.1	419.979	0
114959	Listerine			C30H52O3	CC1CCC(C(C1)O)C(C)C.CC1=CC(=C(C=C1)C(C)C)O.CC1(C2CCC(O1)(CC2)C)C	CSAVDNHVPJNKTC-UHFFFAOYSA-N	Yes	NA	460.392	0
37497	Etidocaine	"C07530;D04095"		C17H28N2O	CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C	VTUSIVBDOCDNHS-UHFFFAOYSA-N	No	3.7	276.22	0
4886	pramoxine	"C07892;D08407"		C17H27NO3	CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2	DQKXQSGTHWVTAD-UHFFFAOYSA-N	No	3.1	293.199	0
5362259	ELSAMITRUCIN	D03977		C33H35NO13	CC1C(C(C(C(O1)OC2C(OC(C(C2(C)O)O)C)OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)OC(=O)C6=C4O)N)OC)O	MGQRRMONVLMKJL-KWJIQSIXSA-N	No	2	653.211	0
5281394	Chartreusin	C09181		C32H32O14	CC1C(C(C(C(O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)OC7C(C(C(C(O7)C)O)OC)O)O)O	PONPPNYZKHNPKZ-RYBWXQSLSA-N	No	2.1	640.179	0
25022340	AT-406			C32H43N5O4	CC(C)CC(=O)N1CCC2CCC(N2C(=O)C(C1)NC(=O)C(C)NC)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4	LSXUTRRVVSPWDZ-MKKUMYSQSA-N	No	3.1	561.332	0
4031	mebeverine	D08160		C25H35NO5	CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC	VYVKHNNGDFVQGA-UHFFFAOYSA-N	No	5.2	429.252	0
54897	ALPIDEM	D02833		C21H23Cl2N3O	CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl	JRTIDHTUMYMPRU-UHFFFAOYSA-N	No	4.8	403.122	0
2811	clotiazepam	D01328	HMDB0015512	C16H15ClN2OS	CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C	CHBRHODLKOZEPZ-UHFFFAOYSA-N	No	3.5	318.059	0
3034819	Methyl radical			CH3	[CH3]	WCYWZMWISLQXQU-UHFFFAOYSA-N	No	0.6	15.023	0
6438343	Corrin			C19H22N4	C1CC2=NC1C3CCC(=N3)C=C4CCC(=N4)C=C5CCC(=C2)N5	PXOPDYTVWWQZEK-DPQCFBEESA-N	No	0.3	306.184	0
134018	Febuxostat	D01206		C16H16N2O3S	CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O	BQSJTQLCZDPROO-UHFFFAOYSA-N	No	3.9	316.088	0
443118	Calpain inhibitor I	C11306		C20H37N3O4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C	FMYKJLXRRQTBOR-BZSNNMDCSA-N	No	3	383.278	0
6437371	DOTAP			C42H80NO4+	CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	KWVJHCQQUFDPLU-YEUCEMRASA-N	No	15.1	662.609	1
6438350	DOTMA			C42H84ClNO2	CCCCCCCCC=CCCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCCC=CCCCCCCCC.[Cl-]	LDGWQMRUWMSZIU-LQDDAWAPSA-M	Yes	NA	669.619	0
119146	3-N-Methylspiperone			C24H28FN3O2	CN1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4	QHJLPOSPWKZACG-UHFFFAOYSA-N	No	3.2	409.217	0
3260	N6-Ethenoadenosine			C12H13N5O4	C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)CO)O)O	LRPBXXZUPUBCAP-UHFFFAOYSA-N	No	0.2	291.097	0
162262	epsilon-Atp			C12H16N5O13P3	C1=CN2C=NC3=C(C2=N1)N=CN3C4C(C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	BKQZGVPRPNNNDW-PUXKXDTASA-N	No	-4.5	530.996	0
688297	(E)-5-(2-Bromovinyl)uracil			C6H5BrN2O2	C1=C(C(=O)NC(=O)N1)C=CBr	BLXGZIDBSXVMLU-OWOJBTEDSA-N	No	0.1	215.953	0
153388	1,2,3-Propanetriol, mixt. with water			C3H10O4	C(C(CO)O)O.O	CMDGQTVYVAKDNA-UHFFFAOYSA-N	Yes	NA	110.058	0
84705	14933-09-6	C11216		C19H41NO3S	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	BHATUINFZWUDIX-UHFFFAOYSA-N	No	6.1	363.281	0
9795637	Tyr-pro			C14H18N2O4	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)O	VNYDHJARLHNEGA-RYUDHWBXSA-N	No	-2	278.127	0
1549158	Ambazone	D07376		C8H11N7S	C1=CC(=CC=C1NN=C(N)N)N=NC(=S)N	ANZIOUQAFBXNHU-UHFFFAOYSA-N	No	0.7	237.08	0
1712095	drotaverine	D07088	HMDB0015669	C24H31NO4	CCOC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC	OMFNSKIUKYOYRG-MOSHPQCFSA-N	No	5.4	397.225	0
5282421	lisuride maleate	D01462		C24H30N4O5	CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O	CVQFAMQDTWVJSV-BAXNFHPCSA-N	Yes	NA	454.222	0
10068047	UNII-503016JFDQ			C11H14N5O6PS	CSC1=NC2=C(N1C3C(C4C(O3)COP(=O)(O4)O)O)N=CN=C2N	MMNAVGBQDJBHGO-KQYNXXCUSA-N	No	-1.7	375.04	0
94190	816-94-4		HMDB0008036	C44H88NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	NRJAVPSFFCBXDT-HUESYALOSA-N	No	15.6	789.625	0
13583	DODECYLAMINE			C12H27N	CCCCCCCCCCCCN	JRBPAEWTRLWTQC-UHFFFAOYSA-N	No	5.3	185.214	0
6102340	manganese hydrate			H2MnO	O.[Mn]	BZDIAFGKSAYYFC-UHFFFAOYSA-N	Yes	NA	72.949	0
21910475	Sulfuric acid, monohydrate			H4O5S	O.OS(=O)(=O)O	FWFGVMYFCODZRD-UHFFFAOYSA-N	Yes	NA	115.978	0
22772	Methylene dithiocyanate			C3H2N2S2	C(SC#N)SC#N	JWZXKXIUSSIAMR-UHFFFAOYSA-N	No	1.7	129.966	0
5281744	Riddelliine	C10375		C18H23NO6	CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O	SVCNNZDUGWLODJ-RAYFHMIRSA-N	No	0.2	349.153	0
5372257	Alkaloid A			C18H25NO5	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO	GOENJWUGVSLZDQ-JBWWEBJPSA-N	No	1	335.173	0
163751	Fasudil hydrochloride	D01840		C14H18ClN3O2S	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl	LFVPBERIVUNMGV-UHFFFAOYSA-N	Yes	NA	327.081	0
5284517	Astromicin	"D07470;C17708"		C17H35N5O6	CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN)OC)O)N)N)N	BIDUPMYXGFNAEJ-APGVDKLISA-N	No	-4.4	405.259	0
66978	N,N'-Dimethyl-1,3-propanediamine			C5H14N2	CNCCCNC	UQUPIHHYKUEXQD-UHFFFAOYSA-N	No	-0.3	102.116	0
6434512	Sodium polyanetholesulfonate			C10H12NaO4S-	CC=CC1=CC=C(C=C1)OC.[O-]S(=O)[O-].[Na+]	JKJBFNAERWARKW-CZEFNJPISA-L	Yes	NA	251.035	-1
4780	phenylbiguanide			C8H11N5	C1=CC=C(C=C1)N=C(N)N=C(N)N	CUQCMXFWIMOWRP-UHFFFAOYSA-N	No	0	177.101	0
6439492	CHEMBL279847			C25H30N2O7	CC1=CC(=C(C=C1)OC(C)(C)C2OCC(C(O2)C3=CN=CC=C3)CC=CCCC(=O)O)[N+](=O)[O-]	VGBBXLWOWUXXFE-GWLGBLMRSA-N	No	3.8	470.205	0
135564989	UNII-ATN6EG42UQ			C10H12MoN5O8PS2	[H+].[H+].C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].O=[Mo+2]=O	HDAJUGGARUFROU-JSUDGWJLSA-L	Yes	NA	522.892	0
20049	S-(2-aminoethyl)cysteine		HMDB0033518	C5H12N2O2S	C(CSCC(C(=O)O)N)N	GHSJKUNUIHUPDF-UHFFFAOYSA-N	No	-3.7	164.062	0
104999	DMCM			C17H18N2O4	CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC	GADIKQPUNWAMEB-UHFFFAOYSA-N	No	3.2	314.127	0
91525	Acid green 50			C27H25N2NaO7S2	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]	WDPIZEKLJKBSOZ-UHFFFAOYSA-M	Yes	NA	576.1	0
65171	Flavopereirine			C17H15N2+	CCC1=C[N+]2=C(C=C1)C3=C(C=C2)C4=CC=CC=C4N3	BAALMEGRQMMBJQ-UHFFFAOYSA-O	No	5.1	247.124	1
188128	9-(Methylaminomethyl)anthracene			C16H15N	CNCC1=C2C=CC=CC2=CC3=CC=CC=C31	WRVHTDZJMNUGQN-UHFFFAOYSA-N	No	4.1	221.12	0
11443	2,4-Toluene diisocyanate			C9H6N2O2	CC1=C(C=C(C=C1)N=C=O)N=C=O	DVKJHBMWWAPEIU-UHFFFAOYSA-N	No	3.9	174.043	0
53486225	Sodium lactobionate			C12H21NaO12	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.[Na+]	AQKFVNLHZYOMKQ-WWNCWODVSA-M	Yes	NA	380.093	0
44600	(S)-Baclofen			C10H12ClNO2	C1=CC(=CC=C1C(CC(=O)O)CN)Cl	KPYSYYIEGFHWSV-MRVPVSSYSA-N	No	-1	213.056	0
14481	Malathion diacid		HMDB0060636	C6H11O6PS2	COP(=S)(OC)SC(CC(=O)O)C(=O)O	NIUNKPWHNGMQRE-UHFFFAOYSA-N	No	1	273.973	0
6433227	ALPHA-ENDOSULFAN			C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	RDYMFSUJUZBWLH-GDSHQCHSSA-N	No	3.8	405.814	0
16213473	Bis-ans			C32H22K2N2O6S2	C1=CC=C(C=C1)NC2=C3C(=C(C=C2)C4=C5C=CC=C(C5=C(C=C4)NC6=CC=CC=C6)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[K+].[K+]	VWLWTJHKQHRTNC-UHFFFAOYSA-L	Yes	NA	672.019	0
15897928	126861-72-1			C13H12N4O	CN1C2=C(N=CC(=C2)C3=CC=C(C=C3)O)N=C1N	UGJXOCBVCWTJFP-UHFFFAOYSA-N	No	1.9	240.101	0
104954	N-Hydroxy phip	C20286		C13H12N4O	CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1NO	DCVWQAGUQFBCTF-UHFFFAOYSA-N	No	2.4	240.101	0
8456	2-tert-Butyl-4-methoxyphenol		HMDB0059925	C11H16O2	CC(C)(C)C1=C(C=CC(=C1)OC)O	MRBKEAMVRSLQPH-UHFFFAOYSA-N	No	3.2	180.115	0
637568	Dimethyl fumarate	D03846		C6H8O4	COC(=O)C=CC(=O)OC	LDCRTTXIJACKKU-ONEGZZNKSA-N	No	0.7	144.042	0
34337	2,3-Dimethylfuran			C6H8O	CC1=C(OC=C1)C	FJSKXQVRKZTKSI-UHFFFAOYSA-N	No	1.8	96.058	0
5362446	N-Methyl-morphine			C18H22NO3+	C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O)C	UJSDOZFJXZOOGN-XSSYPUMDSA-O	No	0.8	300.16	1
163738	104905-12-6			C24H47NO	CC1C2CCN(CC2(CCC1O)C)C(C)CCCC(C)CCCC(C)C	YSACNAXEZHCMEQ-BCSMNWKXSA-N	No	7.4	365.366	0
5459811	(S)-2,3-Epoxysqualene	C01054		C30H50O	CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C	QYIMSPSDBYKPPY-RSKUXYSASA-N	No	10.3	426.386	0
5366020	Squalene oxide			C30H50O	CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C	QYIMSPSDBYKPPY-BANQPHDMSA-N	No	10.3	426.386	0
64718	Simvastatin acid	C21581	HMDB0061047	C25H40O6	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C	XWLXKKNPFMNSFA-HGQWONQESA-N	No	3.9	436.282	0
88666521	fructose water			C6H14O7	C(C(C(C(C(=O)CO)O)O)O)O.O	FXLJDRXREUZRIC-BAOOBMCLSA-N	Yes	NA	198.074	0
441407	Hydrocortisone phosphate			C21H31O8P	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)(O)O)O)C)O	BGSOJVFOEQLVMH-VWUMJDOOSA-N	No	0	442.176	0
121898	Chromogenic substrate S-2444			C19H26N8O6	C1CC(=O)NC1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	DGYWXYFLXYIOCP-KBPBESRZSA-N	No	-1.7	462.198	0
77487	4-Methoxy-4-oxobutanoic acid		HMDB0061879	C5H8O4	COC(=O)CCC(=O)O	JDRMYOQETPMYQX-UHFFFAOYSA-N	No	0	132.042	0
9985128	[Leu5]-Enkephalin, amide			C28H38N6O6	CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	YZXGODHVAJPXSG-VABKMULXSA-N	No	0.7	554.285	0
5284402	INDOLIDAN	D04529		C14H15N3O2	CC1(C2=C(C=CC(=C2)C3=NNC(=O)CC3)NC1=O)C	LZCQFJKUAIWHRW-UHFFFAOYSA-N	No	0.7	257.116	0
439156	uridinediphosphoglucose			C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-RDKQLNKOSA-N	No	-6.3	566.055	0
129664772	taurine aspartate			C6H10N2O7S	C1C(C(=O)OC(OC1=O)(CN)S(=O)(=O)O)N	VKJOGRGYZYYFCK-UHFFFAOYSA-N	No	-5.4	254.021	0
3084463	Glycerol palmitate		HMDB0011564	C19H38O4	CCCCCCCCCCCCCCCC(=O)OCC(CO)O	QHZLMUACJMDIAE-SFHVURJKSA-N	No	6.3	330.277	0
38346	Nilestriol	D05212		C25H32O3	CC12CCC3C(C1CC(C2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5	CHZJRGNDJLJLAW-RIQJQHKOSA-N	No	4.3	380.235	0
68760	Brodimoprim	D07238		C13H15BrN4O2	COC1=CC(=CC(=C1Br)OC)CC2=CN=C(N=C2N)N	BFCRRLMMHNLSCP-UHFFFAOYSA-N	No	2	338.038	0
122191	DMRIE			C35H74BrNO3	CCCCCCCCCCCCCCOCC(C[N+](C)(C)CCO)OCCCCCCCCCCCCCC.[Br-]	WALUVDCNGPQPOD-UHFFFAOYSA-M	Yes	NA	635.485	0
9015	4-Methoxyphenol	D04926	HMDB0029696	C7H8O2	COC1=CC=C(C=C1)O	NWVVVBRKAWDGAB-UHFFFAOYSA-N	No	1.3	124.052	0
16760463	Antibiotic G418			C20H44N4O18S2	CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O.OS(=O)(=O)O.OS(=O)(=O)O	UHEPSJJJMTWUCP-UHFFFAOYSA-N	Yes	NA	692.209	0
18670	Didodecyldimethylammonium			C26H56N+	CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC	QQJDHWMADUVRDL-UHFFFAOYSA-N	No	11.4	382.441	1
18669	3282-73-3			C26H56BrN	CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Br-]	XRWMGCFJVKDVMD-UHFFFAOYSA-M	Yes	NA	461.36	0
3008	CHEMBL22207			C18H25NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC	MKXZASYAUGDDCJ-UHFFFAOYSA-N	No	3.4	271.194	0
189723	S-312-d			C20H22N2O4S	CC1=C(C(C2=C(N1)SC=C2CC(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	UTLPUICHKZBRCI-KRWDZBQOSA-N	No	5.2	386.13	0
19831862	Dihydrothienopyridine			C7H7NS	C1CSC2=C1N=CC=C2	YBMFFLZLOZRFDD-UHFFFAOYSA-N	No	1.4	137.03	0
129003	120004-07-1			C20H22N2O4S	CC1=C(C(C2=C(N1)SC=C2CC(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	UTLPUICHKZBRCI-UHFFFAOYSA-N	No	5.2	386.13	0
124352	1-Ethoxymethyl-5-fluorouracil			C7H9FN2O3	CCOCN1C=C(C(=O)NC1=O)F	OUAPULXYUWUOHW-UHFFFAOYSA-N	No	-0.5	188.06	0
4690	Methazole	C19123		C9H6Cl2N2O3	CN1C(=O)N(OC1=O)C2=CC(=C(C=C2)Cl)Cl	LRUUNMYPIBZBQH-UHFFFAOYSA-N	No	2.7	259.976	0
131751071	Mammea B/AB cyclo F		HMDB0030715	C22H28O6	CCCC1=CC(=O)OC2=C1C(=C(C3=C2CC(O3)C(C)(C)O)C(=O)C(C)CC)O	KTJYLXIAFCVVBF-UHFFFAOYSA-N	No	4.1	388.189	0
4192173	ammonia bicarbonate			CH3NO3	C(=O)(O)ON	JTXJZBMXQMTSQN-UHFFFAOYSA-N	No	-2.8	77.011	0
159718	Desmethylcyproheptadine			C20H19N	C1CNCCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42	INPJSDMJYRCDGA-UHFFFAOYSA-N	No	4.2	273.152	0
150309	Cyproheptadine epoxide			C21H21NO	CN1CCC(=C2C3=CC=CC=C3C4C(O4)C5=CC=CC=C52)CC1	XUBOBOCBTFPEJJ-UHFFFAOYSA-N	No	2.8	303.162	0
7940	GLUTARIC ANHYDRIDE			C5H6O3	C1CC(=O)OC(=O)C1	VANNPISTIUFMLH-UHFFFAOYSA-N	No	-0.1	114.032	0
40846589	Clupanodonic acid			C22H33O2-	CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)[O-]	YUFFSWGQGVEMMI-JLNKQSITSA-M	No	7.3	329.248	-1
105103	Quin-2 acetoxymethyl ester			C38H43N3O18	CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCC2=NC3=C(C=C(C=C3C=C2)OC)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	ANRZUBSJAOAXHS-UHFFFAOYSA-N	No	3.9	829.254	0
11724232	8-Hydroxyclomipramine		HMDB0060802	C19H23ClN2O	CN(C)CCCN1C2=C(CCC3=C1C=C(C=C3)Cl)C=C(C=C2)O	PVKACZKLKCTAHR-UHFFFAOYSA-N	No	4.8	330.15	0
5364833	Monoelaidin			C21H40O4	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O	RZRNAYUHWVFMIP-MDZDMXLPSA-N	No	6.5	356.293	0
9411	BROMACIL	C10911		C9H13BrN2O2	CCC(C)N1C(=O)C(=C(NC1=O)C)Br	CTSLUCNDVMMDHG-UHFFFAOYSA-N	No	2.1	260.016	0
3080788	1,3-Benzodioxole-5,6-diamine			C7H8N2O2	C1OC2=C(O1)C=C(C(=C2)N)N	SNHKEQOYVVRBQO-UHFFFAOYSA-N	No	0.4	152.059	0
67114	4-(Diethylamino)benzaldehyde			C11H15NO	CCN(CC)C1=CC=C(C=C1)C=O	MNFZZNNFORDXSV-UHFFFAOYSA-N	No	2.5	177.115	0
22922799	acetaldehyde acetone			C5H10O2	CC=O.CC(=O)C	KEUXLNUAJRPQNF-UHFFFAOYSA-N	Yes	NA	102.068	0
65833	Milnacipran	D08222	HMDB0015602	C15H22N2O	CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2	GJJFMKBJSRMPLA-HIFRSBDPSA-N	No	1.4	246.173	0
122070	L-655,240			C21H21ClFNO2	CC1=C(N(C2=C1C=C(C=C2)F)CC3=CC=C(C=C3)Cl)CC(C)(C)C(=O)O	JLPYLHLUHJOPNL-UHFFFAOYSA-N	No	5.4	373.124	0
9577211	Ro 406890			C14H13N8NaO5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CN=[N+]=[N-])C(=O)[O-].[Na+]	HZQKCIONPQFSNZ-LEVZIOCLSA-M	Yes	NA	460.035	0
9577440	Ro 413399			C24H30N8O7S2	CCC=C(COC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)CN=[N+]=[N-])C(=O)OCC(C)C	FHPWLEQQFDSPCU-SVEZEBCVSA-N	No	4.7	606.168	0
5318998	licochalcone a			C21H22O4	CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O	KAZSKMJFUPEHHW-DHZHZOJOSA-N	No	4.9	338.152	0
637760	Chalcone	"C01484;C15589"	"HMDB0003066;HMDB0135598"	C15H12O	C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2	DQFBYFPFKXHELB-VAWYXSNFSA-N	No	3.1	208.089	0
75412563	Potassium pyroantimonate			H2K2O7Sb2	O[Sb](=O)([O-])O[Sb](=O)(O)[O-].[K+].[K+]	DYPWPEXQPYKOAS-UHFFFAOYSA-L	Yes	NA	435.715	0
6336637	Pyroantimonate			H14O7Sb2	O.O.O.O.O.O.O.[Sb].[Sb]	UCXOJWUKTTTYFB-UHFFFAOYSA-N	Yes	NA	369.882	0
155142	Durateston			C104H152O12	CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC(C)CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35C	MCSYPSLMZYIEBI-DCGZKNSFSA-N	Yes	NA	1594.132	0
5284557	ethisterone	C14487	HMDB0060580	C21H28O2	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#C)O)C	CHNXZKVNWQUJIB-CEGNMAFCSA-N	No	3.5	312.209	0
10350910	Ghrp-1			C51H62N12O7	CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC3=CC=CC=C3C=C2)C(=O)NC(C)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CCCCN)C(=O)N)N	NWQWNCILOXTTHF-HLCSKTDOSA-N	No	2.8	954.486	0
135398736	Monobactam	"C06840;D00240"		C13H17N5O8S2	CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N	WZPBZJONDBGPKJ-VEHQQRBSSA-N	No	-0.2	435.052	0
3037705	METHENOLONE	D08193	HMDB0041928	C20H30O2	CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C	ANJQEDFWRSLVBR-VHUDCFPWSA-N	No	3.9	302.225	0
5484366	Nalorphine hydrochloride	D08248		C19H22ClNO3	C=CCN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.Cl	NAHATSPWSULUAA-ZQGPYOJVSA-N	Yes	NA	347.129	0
3391107	Quinoxyfen	C18892		C15H8Cl2FNO	C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F	WRPIRSINYZBGPK-UHFFFAOYSA-N	No	5.1	306.997	0
16652	4-dodecan-6-ylbenzenesulfonic Acid			C18H30O3S	CCCCCCC(CCCCC)C1=CC=C(C=C1)S(=O)(=O)O	GHNRTXCRBJQVGN-UHFFFAOYSA-N	No	6.7	326.192	0
129628389	tetrahydropyranyl adriamycin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC(=C5OC)C6CCCCO6)O)(C(=O)CO)O)N)O	MVVAFVGPLFLDEU-HUPBRQEDSA-N	No	1.8	627.232	0
62389	6-Benzylaminopurine	C11263	HMDB0039238	C12H11N5	C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3	NWBJYWHLCVSVIJ-UHFFFAOYSA-N	No	2.1	225.101	0
2790	clobenpropit	C17934		C14H17ClN4S	C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl	UCAIEVHKDLMIFL-UHFFFAOYSA-N	No	3	308.086	0
23663964	BREQUINAR SODIUM	D03154		C23H14F2NNaO2	CC1=C(N=C2C=CC(=CC2=C1C(=O)[O-])F)C3=CC=C(C=C3)C4=CC=CC=C4F.[Na+]	PZOHOALJQOFNTB-UHFFFAOYSA-M	Yes	NA	397.089	0
25240174	Palmitodiolein			C55H102O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	JFISYPWOVQNHLS-LBXGSASVSA-N	No	22.2	858.768	0
413	norcotinine		HMDB0001297	C9H10N2O	C1CC(=O)NC1C2=CN=CC=C2	FXFANIORDKRCCA-UHFFFAOYSA-N	No	0.1	162.079	0
14496501	N-Ethylnorcotinine			C11H14N2O	CCN1C(CCC1=O)C2=CN=CC=C2	QRIXADPHKWJYSA-JTQLQIEISA-N	No	0	190.111	0
24540	7783-28-0	D02921		H9N2O4P	[NH4+].[NH4+].OP(=O)([O-])[O-]	MNNHAPBLZZVQHP-UHFFFAOYSA-N	Yes	NA	132.03	0
184492	7-Epitaxol			C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-LYTKHFMESA-N	No	2.5	853.331	0
101316887	Baccatin			C29H46O4	CC1(CCC23C=CC4(C5(CCC6C(C(C(CC6(C5CCC4(C2C1)C)C)O)O)(C)C)C)OO3)C	FMQSPIDOGLAJKQ-GPFIYXOFSA-N	No	6	458.34	0
3080969	Med-27			C24H25N5O5	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)OCCN3C=NC4=C3C(=O)N(C(=O)N4C)C	TYIRBZOAKBEYEJ-UHFFFAOYSA-N	No	1.8	463.186	0
5771	Oxtocin			C43H66N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	XNOPRXBHLZRZKH-UHFFFAOYSA-N	No	-2.6	1006.436	0
132952	Hemorphin-7			C49H64N12O11	CC(C(C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)N)O	PAJVBIPSWDYNHN-JMJBHNTOSA-N	No	-3	996.482	0
91623	3,4-Dihydroxybenzylamine		HMDB0012153	C7H9NO2	C1=CC(=C(C=C1CN)O)O	YFMPSMITLLBENU-UHFFFAOYSA-N	No	-0.1	139.063	0
14947	Chondocurine			C36H38N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC	NGZXDRGWBULKFA-WUFINQPMSA-N	No	6	594.273	0
121313	Cycleanine	C17387		C38H42N2O6	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC	ANOXEUSGZWSCQL-LOYHVIPDSA-N	No	6.7	622.304	0
444410	Heparin pentasaccharide			C36H60O55S9	COC1C(OC(C(C1OC)OS(=O)(=O)O)OC2C(C(C(OC2C(=O)O)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O	MQLWHPBUPXUQHM-XAYBSJBFSA-N	No	-11.5	1659.938	0
4293571	Lysyllysine		HMDB0028956	C12H26N4O3	C(CCN)CC(C(=O)NC(CCCCN)C(=O)O)N	NVGBPTNZLWRQSY-UHFFFAOYSA-N	No	-4.6	274.2	0
133727	5-Br-Paps			C17H21BrN4O4S	CCCN(CCCS(=O)(=O)O)C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)Br)O	BZRWWAYVITZYRZ-UHFFFAOYSA-N	No	3.6	456.047	0
1202	Carbocyclic thromboxane A2			C22H36O3	CCCCCC(C=CC1CC2CC(C2)C1CC=CCCCC(=O)O)O	ZIWNJZLXPXFNGN-UHFFFAOYSA-N	No	5.5	348.266	0
700731	3-Phenyl-2-thiohydantoin			C9H8N2OS	C1C(=O)N(C(=S)N1)C2=CC=CC=C2	ZZRIQDWDJVLELF-UHFFFAOYSA-N	No	1.4	192.036	0
60719	VERLUKAST			C26H27ClN2O3S2	CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O	AXUZQJFHDNNPFG-UHFFFAOYSA-N	No	5.3	514.115	0
25953	CESIUM FLUORIDE			CsF	[F-].[Cs+]	XJHCXCQVJFPJIK-UHFFFAOYSA-M	Yes	NA	151.904	0
132922	FK 906			C40H64ClN7O7	CC(C)CCC(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)N(C)C(=O)C(CC3=CC=CC=C3)OC(=O)N(C)CCN(C)C(=O)N4CCOCC4)O.Cl	MBTHCNKHNNGZGE-CWGYWMLVSA-N	Yes	NA	789.456	0
35935	Pirprofen	D05515		C13H14ClNO2	CC(C1=CC(=C(C=C1)N2CC=CC2)Cl)C(=O)O	PIDSZXPFGCURGN-UHFFFAOYSA-N	No	2.9	251.071	0
3824	ketophenylbutazone	D01567	HMDB0041914	C19H18N2O3	CC(=O)CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	LGYTZKPVOAIUKX-UHFFFAOYSA-N	No	1.2	322.132	0
11788788	D-Guluronic Acid	C21047		C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-BZINKQHNSA-N	No	-2.3	194.043	0
9802383	S-(1,2-Dicarboxyethyl)glutathione			C14H21N3O10S	C(CC(=O)NC(CSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N	PWCIUOASSAHGHI-WPZUCAASSA-N	No	-5	423.095	0
130524	1'-Hydroxybenzbromarone			C17H12Br2O4	CC(C1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br)O	ZYHWDBVIUWBPCO-UHFFFAOYSA-N	No	4.2	439.908	0
10320994	6-hydroxybenzbromarone			C17H12Br2O4	CCC1=C(C2=C(O1)C=C(C=C2)O)C(=O)C3=CC(=C(C(=C3)Br)O)Br	FEXBXMFVRKZOOZ-UHFFFAOYSA-N	No	5.2	439.908	0
9549870	MLS000560213			C20H26FN7O8	C1CCNC2=C(C=C(C=C2C(=O)NC(C(=O)NC(C(=O)NC(C1)C(=O)N)CO)CC(=O)N)[N+](=O)[O-])F	HWLXLSSMBLCREZ-IHRRRGAJSA-N	No	-1.6	511.183	0
16130720	N-Terminal gp41 peptide			C92H147N23O27S	CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)O)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)N	KZKDVEMPTKOAAJ-ZUBNXSLLSA-N	No	-3.6	2038.056	0
68566	Disobutamide	D03871		C23H38ClN3O	CC(C)N(CCC(CCN1CCCCC1)(C2=CC=CC=C2Cl)C(=O)N)C(C)C	YKFWMDHZMQLWBO-UHFFFAOYSA-N	No	4.5	407.27	0
35455	Feprazone	D01305		C20H20N2O2	CC(=CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C	RBBWCVQDXDFISW-UHFFFAOYSA-N	No	3.1	320.152	0
65012	Kynostatin 227			C35H45N5O6S2	CC1(C(N(CS1)C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O)C(=O)NC(C)(C)C)C	AHWCYDXQIXZVRK-RPQLRNILSA-N	No	3.9	695.281	0
456040	Noa-Asn-Apns-Dmt-NH-tBu			C36H45N5O7S	CC1(C(N(CS1)C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(=O)NC(C)(C)C)C	UFSMRNQSQSGJII-QYRZKEDASA-N	No	3.1	691.304	0
2723873	Ponceau S			C22H12N4Na4O13S4	C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]	KQHKSGRIBYJYFX-UHFFFAOYSA-J	Yes	NA	759.887	0
31350	Tripelargonin			C30H56O6	CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC	YRIMSXJXBHUHJT-UHFFFAOYSA-N	No	10.6	512.408	0
3152	donepezil	D07869	HMDB0005041	C24H29NO3	COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC	ADEBPBSSDYVVLD-UHFFFAOYSA-N	No	4.3	379.215	0
198015	Benfluorex hydrochloride	D07508		C19H21ClF3NO2	CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2.Cl	NLOALSPYZIIXEO-UHFFFAOYSA-N	Yes	NA	387.121	0
64982	Baicalin	C10025		C21H18O11	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	IKIIZLYTISPENI-ZFORQUDYSA-N	No	1.1	446.085	0
5281342	Capillarisin	C08999		C16H12O7	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)OC3=CC=C(C=C3)O)O	NTKNGUAZSFAKEE-UHFFFAOYSA-N	No	2.7	316.058	0
72276	(-)-Epicatechin	C09727	"HMDB0001871;HMDB0037954"	C15H14O6	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	PFTAWBLQPZVEMU-UKRRQHHQSA-N	No	0.4	290.079	0
503737	Liquiritin	C16989		C21H22O9	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O	DEMKZLAVQYISIA-ZRWXNEIDSA-N	No	0.4	418.126	0
135403646	8-AZAGUANINE			C4H4N6O	C12=NNN=C1N=C(NC2=O)N	LPXQRXLUHJKZIE-UHFFFAOYSA-N	No	-1.5	152.045	0
23674183	5907-38-0	"C13229;D01762"		C13H18N3NaO5S	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].O.[Na+]	UNZIDPIPYUMVPA-UHFFFAOYSA-M	Yes	NA	351.086	0
54690031	Lornoxicam	D01866	HMDB0015666	C13H10ClN3O4S2	CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3	WLHQHAUOOXYABV-UHFFFAOYSA-N	No	2.1	370.98	0
123810	15-(4-Iodophenyl)pentadecanoic acid			C21H33IO2	C1=CC(=CC=C1CCCCCCCCCCCCCCC(=O)O)I	YAONEUNUMVOKNQ-UHFFFAOYSA-N	No	8.5	444.153	0
3018535	15-(2-Iodophenyl)pentadecanoic acid			C21H33IO2	C1=CC=C(C(=C1)CCCCCCCCCCCCCCC(=O)O)I	IBPKEXDFQZNTHQ-UHFFFAOYSA-N	No	8.5	444.153	0
3455	Vanoxerine			C28H32F2N2O	C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	NAUWTFJOPJWYOT-UHFFFAOYSA-N	No	5.6	450.248	0
9841440	Neoprofen	D06606		C19H32N2O4	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C(CCN)CC(C(=O)O)N	IHHXIUAEPKVVII-ZSCHJXSPSA-N	Yes	NA	352.236	0
119374	Bay y 3118			C20H22Cl2FN3O3	C1CC2CN(CC2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F.Cl	IDCUHOXUSMHTOK-OEQYQXMYSA-N	Yes	NA	441.102	0
54680104	Norcycline			C21H22N2O7	CN(C)C1C2CC3CC4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O	MTCQOMXDZUULRV-UHFFFAOYSA-N	No	1.2	414.143	0
54704423	Dmg-mino	C12011		C27H35N5O8	CN(C)CC(=O)NC1=C(C2=C(CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	HZACOPMRVHUEFI-ISIOAQNYSA-N	No	0.6	557.249	0
5460044	L-Iditol	C01507	HMDB0011632	C6H14O6	C(C(C(C(C(CO)O)O)O)O)O	FBPFZTCFMRRESA-UNTFVMJOSA-N	No	-3.1	182.079	0
12904560	3-Pyridinehexanoic acid			C11H15NO2	C1=CC(=CN=C1)CCCCCC(=O)O	CGOPUHYJTQSAKZ-UHFFFAOYSA-N	No	1.6	193.11	0
129704408	zinc zinc gluconate			C24H48O28Zn2	C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O.[Zn].[Zn]	CWSRXQJBHCTWID-MLBGHZOFSA-N	Yes	NA	914.088	0
220089	2,3-Dimethoxybenzamide			C9H11NO3	COC1=CC=CC(=C1OC)C(=O)N	SDYIZAANGZBOSO-UHFFFAOYSA-N	No	0.8	181.074	0
70683033	agf44			C76H137N3O31	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)OC(C)C)O)O)O)C(C=CCCCCCCCCCCCCC)O	NBMVYETVBIIWFF-INDAXCSBSA-N	No	5.1	1587.924	0
101024456	Con-R			C127H203N35O49S3	CCC(C)C(C(=NC(C)C(=NC(CCCCN)C(=NCC(=NC(CS)C(=NC(CCCCN)C(=NC(C(C)C)C(=NC(CC(=N)O)C(=NC(CS)C(=NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)O)O)O)O)O)O)O)O)O)O)N=C(C(CC(=N)O)N=C(C(CC(C(=O)O)C(=O)O)N=C(C(CCCNC(=N)N)N=C(C(C)N=C(C(CC(C)C)N=C(C(CC(C(=O)O)C(=O)O)N=C(C(C)N=C(C(C)N=C(C(CCSC)N=C(C(CCCCN)N=C(C(C)N=C(C(C(C)C)N=C(C(CC(C(=O)O)C(=O)O)N=C(C(CC(C(=O)O)C(=O)O)N=C(C(CCC(=O)O)N=C(CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	HDQKHLOQDCJGIV-HHXUSTKESA-N	No	-3.9	3099.366	0
71302	Tiqueside			C39H64O13	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1	GUSVHVVOABZHAH-SFMGTQEISA-N	No	2.8	740.435	0
88000	Convicine	C08430		C10H15N3O8	C(C1C(C(C(C(O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O	JJWYIMQKLTVAGZ-SYCVNHKBSA-N	No	-3.4	305.086	0
11492	m-Tyramine		HMDB0004989	C8H11NO	C1=CC(=CC(=C1)O)CCN	GHFGJTVYMNRGBY-UHFFFAOYSA-N	No	0.9	137.084	0
440266	(R)-octopamine	C04227	HMDB0004825	C8H11NO2	C1=CC(=CC=C1C(CN)O)O	QHGUCRYDKWKLMG-QMMMGPOBSA-N	No	-1.1	153.079	0
4538	Norfenefrine	D08286		C8H11NO2	C1=CC(=CC(=C1)O)C(CN)O	LRCXRAABFLIVAI-UHFFFAOYSA-N	No	-0.8	153.079	0
10260837	IMM-125			C64H115N11O14	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)COCCO)C)CC(C)C)C)C(C)C)CC(C)C)C)C	XZDDMPMZGYEESG-JRNSLLDCSA-N	No	6.3	1261.862	0
1480	2,4,5-trichlorophenoxyacetic acid	C07100		C8H5Cl3O3	C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O	SMYMJHWAQXWPDB-UHFFFAOYSA-N	No	3.3	253.93	0
6285	TETRAETHYLAMMONIUM BROMIDE			C8H20BrN	CC[N+](CC)(CC)CC.[Br-]	HWCKGOZZJDHMNC-UHFFFAOYSA-M	Yes	NA	209.078	0
9938235	117137-85-6			C25H42N8O8	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)N	KONFXBWESLMOCK-WSRJKRBPSA-N	No	-4.5	582.313	0
3081114	Nbd-stearate			C25H40N4O5	CCCCCCC(CCCCCCCCCCC(=O)O)N(C)C1=CC=C(C2=NON=C12)[N+](=O)[O-]	SAAVELCIPHKGJE-UHFFFAOYSA-N	No	7.9	476.3	0
54750	Losulazine			C27H22F4N4O3S	C1CN(CCN1C(=O)C2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)S(=O)(=O)C5=CC=C(C=C5)F	SYJKIRZBDWNJSB-UHFFFAOYSA-N	No	4.8	558.135	0
10931	3-methylbut-2-enoic acid		HMDB0000509	C5H8O2	CC(=CC(=O)O)C	YYPNJNDODFVZLE-UHFFFAOYSA-N	No	1.2	100.052	0
15025	1429-50-1			C6H20N2O12P4	C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O	NFDRPXJGHKJRLJ-UHFFFAOYSA-N	No	-11.2	435.997	0
21864639	2H-1,4-Benzodiazepin-2-one			C9H6N2O	C1=CC2=CN=CC(=O)N=C2C=C1	RGGLEJFUEMKQSH-UHFFFAOYSA-N	No	0.8	158.048	0
5462508	Normorphine	C11785		C16H17NO3	C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O	ONBWJWYUHXVEJS-ZTYRTETDSA-N	No	0.3	271.121	0
7018	ANTHRONE			C14H10O	C1C2=CC=CC=C2C(=O)C3=CC=CC=C31	RJGDLRCDCYRQOQ-UHFFFAOYSA-N	No	3.7	194.073	0
36833	Bumadizone calcium			C38H42CaN4O6	CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].[Ca+2]	RKINNRASCJRSHD-UHFFFAOYSA-L	Yes	NA	690.273	0
6594	CHLOROTRIFLUOROETHYLENE			C2ClF3	C(=C(F)Cl)(F)F	UUAGAQFQZIEFAH-UHFFFAOYSA-N	No	1.9	115.964	0
18599	Hepamerz			C9H19N3O6	C(CC(C(=O)O)N)C[NH3+].C(C(C(=O)[O-])N)C(=O)O	IXUZXIMQZIMPSQ-ZBRNBAAYSA-N	Yes	NA	265.127	0
11115995	2-oxoethyl acetate			C4H6O3	CC(=O)OCC=O	GUPGZURVZDIQPM-UHFFFAOYSA-N	No	-0.4	102.032	0
27990	Vitamin E Nicotinate	"C12981;D01530"		C35H53NO3	CC1=C2C(=C(C(=C1C)OC(=O)C3=CN=CC=C3)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	MSCCTZZBYHQMQJ-AZAGJHQNSA-N	No	11.4	535.403	0
23665705	Potassium orotate			C5H3KN2O4	C1=C(NC(=O)NC1=O)C(=O)[O-].[K+]	DHBUISJCVRMTAZ-UHFFFAOYSA-M	Yes	NA	193.973	0
13925	1022-13-5			C14H12ClNO	CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2	WPNMLCMTDCANOZ-UHFFFAOYSA-N	No	4.4	245.061	0
3015987	4-Methyloctan-1-ol			C9H20O	CCCCC(C)CCCO	MWWKESKJRHQWEF-UHFFFAOYSA-N	No	3.2	144.151	0
6371	PHOSGENE			CCl2O	C(=O)(Cl)Cl	YGYAWVDWMABLBF-UHFFFAOYSA-N	No	1.8	97.933	0
83030	Propagermanium	"C13086;D01626"		C6H10Ge2O7	C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O	XEABSBMNTNXEJM-UHFFFAOYSA-N	No	NA	339.886	0
129634483	equilenin sulfate			C18H16O6S	CC12CCC3=C(C1CCC2=O)C=CC4=CC(=C5C(=C34)OS(=O)(=O)O5)O	IVCKQGUXLZQMQC-SGTLLEGYSA-N	No	2.9	360.067	0
73964	Ferric hydroxide			FeH3O3	[OH-].[OH-].[OH-].[Fe+3]	MSNWSDPPULHLDL-UHFFFAOYSA-K	Yes	NA	106.943	0
3647	hydroflumethiazide	"C07763;D00654"	HMDB0014912	C8H8F3N3O4S2	C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1	DMDGGSIALPNSEE-UHFFFAOYSA-N	No	0.4	330.991	0
75057	Tetrahexylammonium			C24H52N+	CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC	DTIFFPXSSXFQCJ-UHFFFAOYSA-N	No	9.6	354.41	1
443951	terguride	D01348		C20H28N4O	CCN(CC)C(=O)NC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C	JOAHPSVPXZTVEP-YXJHDRRASA-N	No	2.5	340.226	0
5281612	Diosmetin	C10038	HMDB0029676	C16H12O6	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	MBNGWHIJMBWFHU-UHFFFAOYSA-N	No	1.7	300.063	0
162892	N-Desmethylzopiclone		HMDB0060541	C16H15ClN6O3	C1CN(CCN1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl	CGSFZSTXVVJLIX-UHFFFAOYSA-N	No	0	374.089	0
162548	Zopiclone N-oxide		"HMDB0060913;HMDB0060983;HMDB0061072"	C17H17ClN6O4	C[N+]1(CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl)[O-]	IPTIKKTXLHVRKN-UHFFFAOYSA-N	No	-0.1	404.1	0
60323	UNII-9JBO5F5LLM			C23H28N4O4	COC1=C(C=CC(=C1)C2=NCCN2)OCCCOC3=C(C=C(C=C3)C4=NCCN4)OC	LFHGPTOVDLGVSE-UHFFFAOYSA-N	No	1.8	424.211	0
5372405	PROPETAMPHOS	"D08437;C18669"		C10H20NO4PS	CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C	BZNDWPRGXNILMS-VQHVLOKHSA-N	No	2.8	281.085	0
9300	Crufomate	"D03610;C18972"		C12H19ClNO3P	CC(C)(C)C1=CC(=C(C=C1)OP(=O)(NC)OC)Cl	BOFHKBLZOYVHSI-UHFFFAOYSA-N	No	3.4	291.079	0
56842042	Dexa-BEAM protocol			C78H101Cl4FN8O27	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl.C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.C(CCl)NC(=O)N(CCCl)N=O	CVGXKEFDOACGLQ-OJIUBVPISA-N	Yes	NA	1742.548	0
124310	2,3-Diamino-2,3-dideoxy-D-glucose			C6H14N2O4	C(C(C(C(C(C=O)N)N)O)O)O	MHLLXJQXRRXAQH-SLPGGIOYSA-N	No	-3.9	178.095	0
129688203	selenomethionine selenocystine			C8H17N2O4Se2	C[Se]CCC(C(=O)O)N.C(C(C(=O)O)N)[Se]	QBDFSBXPAMHELE-WNQIDUERSA-N	Yes	NA	364.952	0
10501053	Esuberaprost	D10628		C24H30O5	CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)O)O)O	CTPOHARTNNSRSR-NOQAJONNSA-N	No	3.2	398.209	0
65989	Siratiazem			C24H30N2O4S	CC(C)N(C)CCN1C2=CC=CC=C2SC(C(C1=O)OC(=O)C)C3=CC=C(C=C3)OC	VVZILLNNYUUOIY-PKTZIBPZSA-N	No	3.9	442.193	0
163944	114832-13-2			C18H13NO4	COC(=O)C1=CC=CC=C1NC2=CC(=O)C(=O)C3=CC=CC=C32	PEJZAKFAABRDEN-UHFFFAOYSA-N	No	3.2	307.084	0
91621	1,5-I-Aedans			C14H15IN2O4S	C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CI	ZMERMCRYYFRELX-UHFFFAOYSA-N	No	1.9	433.98	0
126322	AFC16			C36H43NO6	CCCCCCCCCCCCCCCC(=O)NC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O	QWSRVJGBAIRGMP-UHFFFAOYSA-N	No	9.9	585.309	0
676246	74124-79-1			C9H8N2O7	C1CC(=O)N(C1=O)OC(=O)ON2C(=O)CCC2=O	PFYXSUNOLOJMDX-UHFFFAOYSA-N	No	-1.3	256.033	0
114973	69677-91-4			C24H27N3O5	CC(C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3	GKCBQPXKGNTQKX-VDGAXYAQSA-N	No	2.6	437.195	0
39729	2,3,7,8-TETRABROMODIBENZO-P-DIOXIN			C12H4Br4O2	C1=C2C(=CC(=C1Br)Br)OC3=CC(=C(C=C3O2)Br)Br	JZLQUWSWOJPCAK-UHFFFAOYSA-N	No	6.7	499.69	0
72122	Belfosdil	D03067		C27H50O7P2	CCCCOP(=O)(CC(CCOC1=CC=CC=C1)CP(=O)(OCCCC)OCCCC)OCCCC	QTBMDDQRDDABNC-UHFFFAOYSA-N	No	6	548.303	0
22280902	urea-methanol			C2H8N2O2	CO.C(=O)(N)N	YEYZNBKNDWPFSQ-UHFFFAOYSA-N	Yes	NA	92.059	0
12896362	81864-15-5			C7H10Cl2N2O2	C1OC2=C(O1)C=C(C(=C2)N)N.Cl.Cl	YXEJRYIEFFUUID-UHFFFAOYSA-N	Yes	NA	224.012	0
72004	Emiglitate	D09779		C17H25NO7	CCOC(=O)C1=CC=C(C=C1)OCCN2CC(C(C(C2CO)O)O)O	NWWORXYTJRPSMC-QKPAOTATSA-N	No	0	355.163	0
129638245	ethenoadenosine			C12H13N5O4	C1=CC2(C1(C(C(O2)CO)O)O)N3C=NC4=C3N=CN=C4N	IYVCOQNPCIICMR-YUTYNTIBSA-N	No	-1.9	291.097	0
3035453	epinephrine sulfate		HMDB0001876	C9H13NO6S	CNCC(C1=CC(=C(C=C1)OS(=O)(=O)O)O)O	AELFRHHZGTVYGJ-QMMMGPOBSA-N	No	-4.2	263.046	0
168079	C-(+)-Soman			C7H16FO2P	CC(C(C)(C)C)OP(=O)(C)F	GRXKLBBBQUKJJZ-OCAOPBLFSA-N	No	2.1	182.087	0
39981	Sparfosic acid			C6H10NO8P	C(C(C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O	ZZKNRXZVGOYGJT-VKHMYHEASA-N	No	-3.1	255.014	0
135403647	LEUCOVORIN CALCIUM	D01211		C20H21CaN7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]	KVUAALJSMIVURS-ZEDZUCNESA-L	Yes	NA	511.113	0
71370	Trimethylammonium bromide			C3H10BrN	CN(C)C.Br	AISMNBXOJRHCIA-UHFFFAOYSA-N	Yes	NA	139	0
182154	Probenecid Glucuronide			C19H27NO10S	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O	BZOGRYWIYJNLDE-NAHJCDBISA-N	No	0.8	461.136	0
125105	Gro-pip2			C9H21O17P3	C(C(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O)O	VQSJAWPFQCXIOB-VODLGYORSA-N	No	-7.8	493.999	0
65859	Levodropropizine	D08119		C13H20N2O2	C1CN(CCN1CC(CO)O)C2=CC=CC=C2	PTVWPYVOOKLBCG-ZDUSSCGKSA-N	No	0.6	236.152	0
107794	6-Hydroxy-DL-DOPA			C9H11NO5	C1=C(C(=CC(=C1O)O)O)CC(C(=O)O)N	YLKRUSPZOTYMAT-UHFFFAOYSA-N	No	-2.5	213.064	0
129629122	riboflavin fmn			C34H41N8O15P	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O	VLSCJKHRFRDHBF-QAKZHBNBSA-N	Yes	NA	832.243	0
1551643	Glycyl-L-alanine			C5H10N2O3	CC(C(=O)O)NC(=O)CN	VPZXBVLAVMBEQI-VKHMYHEASA-N	No	-3.7	146.069	0
356657	Avicine			C20H14NO4+	C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3	IUMDBPMWPHHBDU-UHFFFAOYSA-N	No	4.4	332.092	1
196321	Avicine pseudocyanide			C21H14N2O4	CN1C(C2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3)C#N	LOZDSKFFBIELES-UHFFFAOYSA-N	No	4.1	358.095	0
11267	dl-Isoserine			C3H7NO3	C(C(C(=O)O)O)N	BMYNFMYTOJXKLE-UHFFFAOYSA-N	No	-4	105.043	0
5360525	monofluorine			F	[F]	YCKRFDGAMUMZLT-UHFFFAOYSA-N	No	0.6	18.998	0
69610	Difluoro			CH3F2OP	CP(=O)(F)F	PQIOSYKVBBWRRI-UHFFFAOYSA-N	No	0.5	99.989	0
71310021	5-Doxyl			C14H28NO2	CCCCCC1(N(C(CO1)(C)C)[O])CCCC	RESAASZTYZUQHZ-UHFFFAOYSA-N	No	4.1	242.212	0
6441293	Coniferyl benzoate			C17H16O4	COC1=C(C=CC(=C1)C=CCOC(=O)C2=CC=CC=C2)O	LAAPRQODJPXAHC-AATRIKPKSA-N	No	3.5	284.105	0
3449	MLS000766281			C17H21NO3	CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O	ASUTZQLVASHGKV-UHFFFAOYSA-N	No	1.8	287.152	0
16213556	150399-99-8			C6H19Na2O13P	C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)O.O.O.O.O.[Na+].[Na+]	INXMOHFFQYLBED-CXWKFSMRSA-L	Yes	NA	376.036	0
129662448	taurine glutamate			C7H12N2O7S	C1CC(=O)OC(OC(=O)C1N)(CN)S(=O)(=O)O	MMMFQMRCBJJZPX-AWGJQOPUSA-N	No	-5.1	268.037	0
441333	Metaproterenol sulfate	D00685		C22H36N2O10S	CC(C)NCC(C1=CC(=CC(=C1)O)O)O.CC(C)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O	MKFFGUZYVNDHIH-UHFFFAOYSA-N	Yes	NA	520.209	0
4199	minaprine	D05039	HMDB0014943	C17H22N4O	CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3	LDMWSLGGVTVJPG-UHFFFAOYSA-N	No	2	298.179	0
6857422	Pregnane			C21H36	CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	JWMFYGXQPXQEEM-WZBAXQLOSA-N	No	8.4	288.282	0
6857523	gonane	C19639		C17H28	C1CCC2C(C1)CCC3C2CCC4C3CCC4	UACIBCPNAKBWHX-CTBOZYAPSA-N	No	6.8	232.219	0
229295	Norethisterone enanthate	"C14486;D08285"		C27H38O3	CCCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C	APTGJECXMIKIET-WOSSHHRXSA-N	No	6	410.282	0
175702	Glutathione diethyl ester			C14H25N3O6S	CCOC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)OCC)N	IYXATRBAHYMOQL-UWVGGRQHSA-N	No	-0.8	363.146	0
452938	GSH monoMe ester			C11H19N3O6S	COC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N	GZFOMNDCXQBAAX-BQBZGAKWSA-N	No	-4.2	321.099	0
60303	englitazone			C20H19NO3S	C1CC2=C(C=CC(=C2)CC3C(=O)NC(=O)S3)OC1CC4=CC=CC=C4	MVDXXGIBARMXSA-UHFFFAOYSA-N	No	4.4	353.109	0
6385696	N-4-Methoxyphenylretinamide			C27H35NO2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)OC)C)C	DBQHWMPFMCOGIW-ABRSJASVSA-N	No	7.6	405.267	0
63019	Methylprednisolone aceponate	D07203		C27H36O7	CCC(=O)OC1(CCC2C1(CC(C3C2CC(C4=CC(=O)C=CC34C)C)O)C)C(=O)COC(=O)C	DALKLAYLIPSCQL-YPYQNWSCSA-N	No	3.8	472.246	0
1323	1,2-Dioctanoylglycerol			C19H36O5	CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC	ZQBULZYTDGUSSK-UHFFFAOYSA-N	No	5.4	344.256	0
23623920	Halofuginone lactate			C19H23BrClN3O6	CC(C(=O)O)O.C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O	GATQERNJKZPJNX-LDXVYITESA-N	Yes	NA	503.046	0
72624	Lumicolchicine			C22H25NO6	CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C=C(C4=O)OC)OC)OC)OC	VKPVZFOUXUQJMW-JCGVRSQUSA-N	No	1.3	399.168	0
76972091	trans-1,2-Cyclohexanediamine-N,N,N',N'-tetraacetic Acid			C28H44N4O16	C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	OBNCLVMOIMEEIT-KSBPLQDLSA-N	Yes	NA	692.275	0
10213	482-54-2			C14H22N2O8	C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	FCKYPQBAHLOOJQ-UHFFFAOYSA-N	No	-4.5	346.138	0
11018899	Benzotriazine			C7H5N3	C1=CC=C2C(=C1)C=NN=N2	OWQPOVKKUWUEKE-UHFFFAOYSA-N	No	0.6	131.048	0
21739048	acridonecarboxamide			C14H10N2O2	C1=CC=C2C(=C1)C(=O)C3=C(C=CC=C3N2)C(=O)N	QJTYCHRNYDKMSD-UHFFFAOYSA-N	No	1.9	238.074	0
5287550	RU79073			C9H12NO4P	C1CC2=C(C(=CC=C2)OP(=O)(O)O)NC1	NSJSAHCLJYVEDM-UHFFFAOYSA-N	No	0.6	229.05	0
132496	FGIN-1-27			C28H37FN2O	CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)F	VUWXAQFLTSBUDB-UHFFFAOYSA-N	No	7.9	436.289	0
97319	isoquinoline-1-carboxamide			C10H8N2O	C1=CC=C2C(=C1)C=CN=C2C(=O)N	YZDXFUGIDTUCDA-UHFFFAOYSA-N	No	1.5	172.064	0
34772	HEAT			C19H21NO2	C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC=C(C=C3)O	PZZOEXPDTYIBPI-UHFFFAOYSA-N	No	3.8	295.157	0
163921	114176-52-2			C12H18N2O3S	CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)O	LUPKINKNYDFRIB-UHFFFAOYSA-N	No	0.2	270.104	0
133082074	ImuVert			C65H90N12O25	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C	NEJYHHVQXBABIQ-WCTWPDOZSA-N	No	-1.7	1438.614	0
6477	Acedapsone	D02751		C16H16N2O4S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C	AMTPYFGPPVFBBI-UHFFFAOYSA-N	No	1.1	332.083	0
3082191	Quaternary ammonium sulfanilamide			C10H17N2O2S+	C[N+](C)(C)CC1=CC=C(C=C1)S(=O)(=O)N	FMLBAQUWSXXOOW-UHFFFAOYSA-N	No	0.3	229.101	1
3315	evans blue			C34H28N6O14S4	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O	COXVTLYNGOIATD-UHFFFAOYSA-N	No	4.4	872.055	0
11128	LINAMARIN	C01594	HMDB0033699	C10H17NO6	CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O	QLTCHMYAEJEXBT-ZEBDFXRSSA-N	No	-1.8	247.106	0
135495205	19953-58-3			C13H11N3O	CC1=C(N2C=C(N=CC2=N1)C3=CC=CC=C3)O	CZFAZZHPAZFANU-UHFFFAOYSA-N	No	2.7	225.09	0
198155	Tetrasul sulfoxide			C12H6Cl4OS	C1=CC(=CC=C1S(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl	IEPUYXNXNXZXRP-UHFFFAOYSA-N	No	5.2	339.886	0
22026445	27592-78-5			CH2O3	C(=O)=O.O	VTVVPPOHYJJIJR-UHFFFAOYSA-N	Yes	NA	62	0
119584	Mosapride	D08236		C21H25ClFN3O3	CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N	YPELFRMCRYSPKZ-UHFFFAOYSA-N	No	2.8	421.157	0
119583	Mosapride citrate			C27H33ClFN3O10	CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	HUZTYZBFZKRPFG-UHFFFAOYSA-N	Yes	NA	613.184	0
108112	3,5-Dimethyl-3'-isopropyl-L-thyronine			C20H25NO4	CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C)C)C)CC(C(=O)O)N	QHHWMOKQVCJRPS-KRWDZBQOSA-N	No	1.6	343.178	0
6624	Chlorfenethol	C19023		C14H12Cl2O	CC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O	URYAFVKLYSEINW-UHFFFAOYSA-N	No	2.8	266.027	0
7259353	Benzamidoxime			C7H8N2O	C1=CC=C(C=C1)C(=NO)N	MXOQNVMDKHLYCZ-UHFFFAOYSA-N	No	1.1	136.064	0
135499684	Amidoxime			C18H16N4O3	C1=CC(=CC=C1C2=CC=C(O2)C3=CC=C(C=C3)C(=NO)N)C(=NO)N	SFZULDYEOVSIKM-UHFFFAOYSA-N	No	2.6	336.122	0
53300311	Chemistry 2			C34H44N4O4	C1CCC(CC1)CN2C(CN(C(=O)C2=O)CCCCC3CNC(=O)C(=O)N3CCC4=CC=CC=C4)CC5=CC=CC=C5	WILDHSRRXICZAN-KYJUHHDHSA-N	No	5.9	572.336	0
124488	Z 300			C19H30N2O3S	C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CSCCO	ZRVDLLKTYZXNAD-UHFFFAOYSA-N	No	2.1	366.198	0
158654	5-amino-2-chloro-4-fluorophenol			C6H5ClFNO	C1=C(C(=CC(=C1O)Cl)F)N	AFZLCOLNTRPSIF-UHFFFAOYSA-N	No	1.6	161.004	0
4249	Moperone	D02623		C22H26FNO2	CC1=CC=C(C=C1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)O	AGAHNABIDCTLHW-UHFFFAOYSA-N	No	3	355.195	0
168165	Castalagin		HMDB0030602	C41H26O26	C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	UDYKDZHZAKSYCO-UHFFFAOYSA-N	No	0.9	934.071	0
107876	Procyanidin			C30H26O13	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O	HGVVOUNEGQIPMS-UHFFFAOYSA-N	No	2	594.137	0
122738	Procyanidin B2	C17639	HMDB0033973	C30H26O12	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	XFZJEEAOWLFHDH-NFJBMHMQSA-N	No	2.4	578.142	0
5317991	Helichrysoside			C30H26O14	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O	NBAZENYUDPJQIH-DVQXAVRRSA-N	No	2.1	610.132	0
10085780	N-Desmethylbenztropine			C20H23NO	C1CC2CC(CC1N2)OC(C3=CC=CC=C3)C4=CC=CC=C4	COZMFOURMKXNSW-DFNIBXOVSA-N	No	4	293.178	0
182267	L-Iimn			C6H9NO6	C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O	YWXYYJSYQOXTPL-KVTDHHQDSA-N	No	-0.4	191.043	0
16760467	potassium gluconate	D01298		C6H11KO7	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[K+]	HLCFGWHYROZGBI-JJKGCWMISA-M	Yes	NA	234.014	0
423	2-Amino-4-oxopentanoic acid			C5H9NO3	CC(=O)CC(C(=O)O)N	QUCHWTCTBHQQDU-UHFFFAOYSA-N	No	-3.7	131.058	0
78759347	calcium folinate			C20H21CaN7O7	C1C(N(C2=C(N1)N=C(N=C2[O-])N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)O.[Ca+2]	KVUAALJSMIVURS-ZEDZUCNESA-L	Yes	NA	511.113	0
135402009	folinic acid	D07986	"HMDB0001562;HMDB0062757"	C20H23N7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	VVIAGPKUTFNRDU-UHFFFAOYSA-N	No	-1.2	473.166	0
1715123	Northiaden			C18H19NS	CNCCC=C1C2=CC=CC=C2CSC3=CC=CC=C31	FTELXJYVTOFJAI-MHWRWJLKSA-N	No	4	281.124	0
1316	Dimethylphenylpiperazinium			C12H19N2+	C[N+]1(CCN(CC1)C2=CC=CC=C2)C	MKGIQRNAGSSHRV-UHFFFAOYSA-N	No	1.6	191.155	1
656822	sennoside	"C13940;D02171"		C42H38O20	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O	IPQVTOJGNYVQEO-JLDSCGAUSA-N	No	1.2	862.196	0
2950	danthron	"C10312;D07107"	HMDB0029752	C14H8O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O	QBPFLULOKWLNNW-UHFFFAOYSA-N	No	3.2	240.042	0
10207	Aloe-emodin	C10294	HMDB0030829	C15H10O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)CO)O	YDQWDHRMZQUTBA-UHFFFAOYSA-N	No	1.8	270.053	0
10168	Rhein	C10401	HMDB0032876	C15H8O6	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O	FCDLCPWAQCPTKC-UHFFFAOYSA-N	No	2.2	284.032	0
73111	Sennoside A	C10404	HMDB0034317	C42H38O20	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O	IPQVTOJGNYVQEO-KGFNBKMBSA-N	No	1.2	862.196	0
119462	S-Phenyl-L-cysteine			C9H11NO2S	C1=CC=C(C=C1)SCC(C(=O)O)N	XYUBQWNJDIAEES-QMMMGPOBSA-N	No	-1.2	197.051	0
53652544	2-hexyl-indole-3-acetamide			C16H22N2O	CCCCCCC1=C(C2=CC=CC=C2N1)CC(=O)N	ANQSEGNFJNFPBF-UHFFFAOYSA-N	No	3.7	258.173	0
192613	Fgin 1-44			C37H41FN2O6	CCCCCCN(CCCCCC)C(=O)CC1=C(N(C2=CC=CC=C21)C(=O)C3=CC(=C(C=C3)C(=O)O)C(=O)O)C4=CC=C(C=C4)F	ZEOCZHBGCWLNDK-UHFFFAOYSA-N	No	8.4	628.295	0
11542866	26803-96-3			C11H15NO	CC(CN1CC2=CC=CC=C2C1)O	DBQROGVTYKYREZ-UHFFFAOYSA-N	No	1.1	177.115	0
115189	1-Pyrenedodecanoic acid			C28H32O2	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCCCCCCCCC(=O)O	JORFLUCVQONOPN-UHFFFAOYSA-N	No	9.5	400.24	0
160609	2058-59-5			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OO)C)C	JMMMHJWHJMBHOK-DPAQBDIFSA-N	No	8.6	402.35	0
101626349	Indo-1/AM			C35H35N3O14	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=CC4=C(N3)C=C(C=C4)C(=O)OCOC(=O)C)N(CC(=O)O)CC(=O)O	GLUBUENBIJMFKR-UHFFFAOYSA-N	No	4.2	721.212	0
667476	dienestrol	"C08090;D00898"	HMDB0015027	C18H18O2	CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O	NFDFQCUYFHCNBW-SCGPFSFSSA-N	No	5.4	266.131	0
5356512	Z,Z-Dienestrol			C18H18O2	CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O	NFDFQCUYFHCNBW-XBMAZEBWSA-N	No	5.4	266.131	0
77980	Methyl L-tryptophanate			C12H14N2O2	COC(=O)C(CC1=CNC2=CC=CC=C21)N	KCUNTYMNJVXYKZ-JTQLQIEISA-N	No	1.5	218.106	0
5281406	Daphnoretin	C09216		C19H12O7	COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O	JRHMMVBOTXEHGJ-UHFFFAOYSA-N	No	3.3	352.058	0
54574143	fluorohomovanillic acid			C9H9FO4	COC1=C(C=CC(=C1)C(C(=O)O)F)O	ZZJJXGZNWKQRIQ-UHFFFAOYSA-N	No	0.8	200.048	0
62717	17572-97-3			C10H13K3N2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[K+].[K+].[K+]	FYZXEMANQYHCFX-UHFFFAOYSA-K	Yes	NA	405.958	0
5489265	220352-35-2			C16H18O4P-	CC(C)(C)C1=CC=CC=C1OP(=O)([O-])OC2=CC=CC=C2	OAGSJMRKTNUIFI-UHFFFAOYSA-M	No	4.2	305.094	-1
8289	TRIPHENYL PHOSPHATE	C14235		C18H15O4P	C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3	XZZNDPSIHUTMOC-UHFFFAOYSA-N	No	4.6	326.071	0
13	1,2,4-trichlorobenzene	C06594		C6H3Cl3	C1=CC(=C(C=C1Cl)Cl)Cl	PBKONEOXTCPAFI-UHFFFAOYSA-N	No	4	179.93	0
128553	2,3,5-Trichlorophenyl methyl sulfone			C7H5Cl3O2S	CS(=O)(=O)C1=CC(=CC(=C1Cl)Cl)Cl	PLCYRPLOLJUFSE-UHFFFAOYSA-N	No	3	257.908	0
40452	Moniliformin	C20592		C4H2O3	C1=C(C(=O)C1=O)O	KGPQKNJSZNXOPV-UHFFFAOYSA-N	No	-0.6	98	0
59916	Piroxantrone			C21H25N5O4	C1=CC(=NCCCN)C2=C(C3=C(C=CC(=O)C3=C4C2=C1N(N4)CCNCCO)O)O	UKNVCOILWOLTLJ-UHFFFAOYSA-N	No	-1.1	411.191	0
242994	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-DROKWKKMSA-N	No	-1.2	804.378	0
452967	Steviol	C20212		C20H30O3	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O	QFVOYBUQQBFCRH-VQSWZGCSSA-N	No	3.8	318.219	0
21225229	hydroxypyrroline			C4H7NO	C1CN(C=C1)O	UTBXIKGTARXRTH-UHFFFAOYSA-N	No	0.5	85.053	0
452543	Phorbol dicaprate			C40H64O8	CCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCCCCCCCC)O)C	DGOSGFYDFDYMCW-MWRBZVGOSA-N	No	8.5	672.46	0
602534	Sim 6080			C29H36F2N2O3	CN(CCC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F)CCN(C)CC3=CC(=C(C(=C3)OC)OC)OC	NOMSFNRBXCWAIE-UHFFFAOYSA-N	No	5.7	498.269	0
2749	CICLOPIROX	D03488	HMDB0015319	C12H17NO2	CC1=CC(=O)N(C(=C1)C2CCCCC2)O	SCKYRAXSEDYPSA-UHFFFAOYSA-N	No	2	207.126	0
56927779	blood group B type 1 tetrasaccharide			C26H45NO20	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(=O)C)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	UTKJZGYXPDLBQS-STAGDXQRSA-N	No	-6.9	691.253	0
122019	Z-FA-FMK			C21H23FN2O4	CC(C(=O)CF)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2	ASXVEBPEZMSPHB-UHFFFAOYSA-N	No	3.3	386.164	0
133082056	Noxiustoxin			C174H286N52O54S7	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC1CSSCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(CSSCC(NC(=O)C(NC3=O)CCCCN)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2)CCCCN)C)C)CO)CO)CC6=CC=C(C=C6)O)CC(C)C)CCC(=O)O)CCCCN)CCCCN)CO)NC(=O)C(NC(=O)C(NC(=O)C7CCCN7C(=O)C(NC(=O)C(NC1=O)C(C)O)CO)CCCCN)CCC(=O)N)CCCCN)CC(=O)N)CCSC)NC(=O)C(C(C)O)N	FQKNZJLPBMOCKU-ZDGDVGGMSA-N	No	-18.7	4192.931	0
3037233	Ifetroban			C25H32N2O5	CCCCCNC(=O)C1=COC(=N1)C2C3CCC(C2CC4=CC=CC=C4CCC(=O)O)O3	BBPRUNPUJIUXSE-DXKRWKNPSA-N	No	4	440.231	0
7456	Methyl 4-hydroxybenzoate	D01400	HMDB0032572	C8H8O3	COC(=O)C1=CC=C(C=C1)O	LXCFILQKKLGQFO-UHFFFAOYSA-N	No	2	152.047	0
156646	1H-Indole-4,6-dicarboximidamide, 2-phenyl-			C16H15N5	C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3N2)C(=N)N)C(=N)N	BUOYTFVLNZIELF-UHFFFAOYSA-N	No	1.6	277.133	0
10404448	151602-49-2		HMDB0014011	C16H17N3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)O	TWXDTVZNDQKCOS-UHFFFAOYSA-N	No	1.9	331.099	0
13829075	2-Bromoacrylamide			C3H4BrNO	C=C(C(=O)N)Br	CWJLXOUWYUQFHL-UHFFFAOYSA-N	No	0.6	148.948	0
9914067	Gly-Arg-Gly-Glu-Ser			C18H32N8O9	C(CC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)CN)CN=C(N)N	PXBRHUDUPKMASY-DCAQKATOSA-N	No	-7.6	504.229	0
10321331	99349-68-5			C9H10BNO3	B(C1=CC(=CC=C1)NC(=O)C=C)(O)O	ULVXDHIJOKEBMW-UHFFFAOYSA-N	No	NA	191.075	0
19143	CYCLAZOCINE	D03618		C18H25NO	CC1C2CC3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O	YQYVFVRQLZMJKJ-UHFFFAOYSA-N	No	2.6	271.194	0
15897	NORFENFLURAMINE			C10H12F3N	CC(CC1=CC(=CC=C1)C(F)(F)F)N	MLBHFBKZUPLWBD-UHFFFAOYSA-N	No	2.5	203.092	0
94852	Fluorene-9-acetic acid			C15H12O2	C1=CC=C2C(=C1)C(C3=CC=CC=C32)CC(=O)O	WFSMJMTYIMFHPV-UHFFFAOYSA-N	No	2.8	224.084	0
74190	Ethyl dihydrogen phosphate		HMDB0012228	C2H7O4P	CCOP(=O)(O)O	ZJXZSIYSNXKHEA-UHFFFAOYSA-N	No	-1.2	126.008	0
9887257	3-Butyryl-4-(2-methylphenylamino)-8-(2-hydroxyethoxy)quinoline			C22H25ClN2O3	CCCC(=O)C1=CN=C2C(=C1NC3=CC=CC=C3C)C=CC=C2OCCO.Cl	FOYCAZSJGNVMMS-UHFFFAOYSA-N	Yes	NA	400.155	0
3081087	115607-61-9			C21H22N2O2	CCCC(=O)C1=CN=C2C(=C1NC3=CC=CC=C3C)C=CC=C2OC	MAVJDLHBPIXVJL-UHFFFAOYSA-N	No	5.1	334.168	0
5460999	erucate			C22H41O2-	CCCCCCCCC=CCCCCCCCCCCCC(=O)[O-]	DPUOLQHDNGRHBS-KTKRTIGZSA-M	No	10.1	337.311	-1
3698887	Concanamycin B			C45H73NO14	CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)O)C)C)OC)O)O)OC3CC(C(C(O3)C)OC(=O)N)O)C	AQXXGIBOZQZSAT-UHFFFAOYSA-N	No	5.6	851.503	0
25131783	Nb-10			C48H76O20	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C=O)O)C)C(C)C(=O)O)O)O)O)CO)O)O)O	CUMVBMDOKITSRD-NKUAXPODSA-N	No	0.6	972.493	0
197148	CHLORITE			ClO2-	[O-]Cl=O	QBWCMBCROVPCKQ-UHFFFAOYSA-M	No	0.9	66.959	-1
6256	Trifluridine	D00391	HMDB0014576	C10H11F3N2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O	VSQQQLOSPVPRAZ-RRKCRQDMSA-N	No	-0.5	296.062	0
131903	SQ 31945			C23H38O9	CCC(C)C(=O)OC1CC(C=C2C1C(C(C(C2O)O)C)CCC(CC(CC(=O)O)O)O)O	BVWLCXJEPYNBRS-DJMRDGBJSA-N	No	0	458.252	0
3027141	p-Sulphonamidobenzamidine hydrochloride			C7H10ClN3O2S	C1=CC(=CC=C1C(=N)N)S(=O)(=O)N.Cl	GBMHPKRDLORSLD-UHFFFAOYSA-N	Yes	NA	235.018	0
5282499	Glucose syrup			C6H14O7	C(C1C(C(C(C(O1)O)O)O)O)O.O	OSNSWKAZFASRNG-BMZZJELJSA-N	Yes	NA	198.074	0
53901762	decahydroacridine			C13H19N	C1CCC2=CC3=CCCCC3NC2C1	HXPFQHTZHGHVLO-UHFFFAOYSA-N	No	2	189.152	0
261	butyraldehyde	C01412	HMDB0003543	C4H8O	CCCC=O	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	No	0.9	72.058	0
8175	Decanal	C12307	HMDB0011623	C10H20O	CCCCCCCCCC=O	KSMVZQYAVGTKIV-UHFFFAOYSA-N	No	3.8	156.151	0
44470395	cholyl-lysyl-fluorescein			C51H63N3O11S	CC(CCC(=O)NC(CCCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)C(=O)O)C5CCC6C5(C(CC7C6C(CC8C7(CCC(C8)O)C)O)O)C	ZUJFMZPBQQCXQR-TZCNZRNCSA-N	No	5.9	925.418	0
26868	Cobalt salts			C30H24CoN2O4	CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)[O-].[Co+2]	PJQDFOMVKDFESH-UHFFFAOYSA-N	Yes	NA	535.107	0
3976	91300-60-6			C15H10N2O2	C1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=CC=N3	GXIJYWUWLNHKNW-UHFFFAOYSA-N	No	2.5	250.074	0
5367367	SOFMPBOQLPVEQZ-OWMASPSUSA-N			C69H98O6	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	SOFMPBOQLPVEQZ-OWMASPSUSA-N	No	19.2	1022.736	0
8079	CYCLOHEXENE			C6H10	C1CCC=CC1	HGCIXCUEYOPUTN-UHFFFAOYSA-N	No	2.9	82.078	0
54682459	6-Hydroxywarfarin		HMDB0140987	C19H16O5	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C=CC(=C3)O)OC2=O)O	IQWPEJBUOJQPDE-UHFFFAOYSA-N	No	2.3	324.1	0
68995	o-Cresolphthalein			C22H18O4	CC1=C(C=CC(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4)O)C)O	CPBJMKMKNCRKQB-UHFFFAOYSA-N	No	4.5	346.121	0
75485	o-Cresolphthalein complexone			C32H32N2O12	CC1=C(C(=CC(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C(=C4)CN(CC(=O)O)CC(=O)O)O)C)CN(CC(=O)O)CC(=O)O)O	IYZPEGVSBUNMBE-UHFFFAOYSA-N	No	-2	636.196	0
135418307	Tetrahydroneopterin		HMDB0000942	C9H15N5O4	C1C(NC2=C(N1)N=C(NC2=O)N)C(C(CO)O)O	XHIXPVCTDRNTTC-UHFFFAOYSA-N	No	-3	257.112	0
2896	cyclocreatine			C5H9N3O2	C1CN(C(=N1)N)CC(=O)O	AMHZIUVRYRVYBA-UHFFFAOYSA-N	No	-1.6	143.069	0
83998	AA-Glutathion			C18H24N4O8S	CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	VFNAXGMNFCUWCI-RYUDHWBXSA-N	No	-3.8	456.131	0
3977067	Leu-pro		HMDB0011175	C11H20N2O3	CC(C)CC(C(=O)N1CCCC1C(=O)O)N	VTJUNIYRYIAIHF-UHFFFAOYSA-N	No	-1.8	228.147	0
3034683	Goitrin			C5H7NOS	C=CC1CNC(=S)O1	UZQVYLOFLQICCT-UHFFFAOYSA-N	No	1	129.025	0
164623	2-hydroxy-3-methylpentanoic acid			C6H12O3	CCC(C)C(C(=O)O)O	RILPIWOPNGRASR-UHFFFAOYSA-N	No	0.9	132.079	0
126843389	delta-Hemolysin			C137H227N33O40S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCSC)N	FWPKHBSTLJXXIA-CATQOQJWSA-N	No	-12.6	3007.65	0
52925310	PS(16:0/22:2(13Z,16Z))		HMDB0112351	C44H82NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	YEKGDVVXEDFZAD-MSHCTOOZSA-N	No	11.5	815.568	0
52926271	PS(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C46H78NO9P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	PVBBVCZTXMHVIW-IJFXEMRPSA-N	No	10.6	819.541	0
52926172	PS(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C46H80NO9P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	ALTXAXVPSZVKDP-ZZTWLFPRSA-N	No	10.4	821.557	0
52926153	PS(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z))			C46H82NO9P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	YBFMABSZZZJIMA-BIMFOYNESA-N	No	10.9	823.573	0
9544024	1-(9Z-hexadecenoyl)-2,3-di-(9Z,12Z-heptadecadienoyl)-sn-glycerol			C53H92O6	CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCC	OOQUSPTXUYZQFD-IFFTUKPHSA-N	No	18.9	824.689	0
52926129	PS(O-18:0/22:4(7Z,10Z,13Z,16Z))			C46H84NO9P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	XDGUHRYGXQJSSM-IBZPFYEISA-N	No	11.6	825.588	0
9544014	1-hexadecanoyl-2,3-di-(9Z,12Z-heptadecadienoyl)-sn-glycerol			C53H94O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCC	XAEVGARYMDPXPD-VCKDLNJDSA-N	No	19.8	826.705	0
52925449	PS(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))		HMDB0112420	C46H80NO10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	OWSGWCJBVUILEM-RYOSHBBVSA-N	No	10.3	837.552	0
52925448	PS(18:1(9Z)/22:2(13Z,16Z))		HMDB0112419	C46H84NO10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	ZODBEZOLKCTFQD-MEDYRYPSSA-N	No	11.7	841.583	0
52927317	PG(O-20:0/22:0)			C48H97O9P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O	HEKYKUXTGUKOIP-KBRGEABDSA-N	No	18	848.687	0
52926182	PS(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C48H84NO9P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	IMPNVTNIOWYGKT-GJYKSQESSA-N	No	11.5	849.588	0
9544105	1,2-di-(9Z,12Z-heptadecadienoyl)-3-(9Z-octadecenoyl)-sn-glycerol			C55H96O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCC	PHBBQUFPOTYUJP-JCTQRBGSSA-N	No	19.9	852.721	0
52925697	PS(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))		HMDB0112588	C48H82NO10P	CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	VNGCXISHFDFERV-YUXUWRGWSA-N	No	10.7	863.568	0
9544361	1,2-di-(9Z,12Z-heptadecadienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol			C57H96O6	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCC	RIILVNURHLJGJB-GBUIDZOUSA-N	No	19.6	876.721	0
52925896	PS(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0112785	C50H82NO10P	CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	AAEHIVYIVPNEDF-MKJHNSTASA-N	No	10.6	887.568	0
9544830	1,2-di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol		HMDB0053934	C59H96O6	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC	IOBBMTADSCMSQV-JQJOXGKYSA-N	No	19.4	900.721	0
5280795	Vitamin D3	"C05443;D00188"	HMDB0000876	C27H44O	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QYSXJUFSXHHAJI-YRZJJWOYSA-N	No	7.9	384.339	0
24779028	PC(20:0/14:0)		HMDB0008262	C42H84NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	GNUQJONGMHMBKN-RRHRGVEJSA-N	No	14.5	761.593	0
19047217	tridecadienoic acid			C13H22O2	CCCCCCCCC=CC=CC(=O)O	SUEKUALWVJZYCO-HULFFUFUSA-N	No	4.9	210.162	0
42608347	(4E,6E,d14:2) sphingosine			C14H27NO2	CCCCCCCC=CC=CC(C(CO)N)O	UWJZVNRNKDOZCA-LNFMSFKKSA-N	No	2.7	241.204	0
454092	N-Undecanoylglycine		HMDB0013286	C13H25NO3	CCCCCCCCCCC(=O)NCC(=O)O	HEUQYIQQCNOXOG-UHFFFAOYSA-N	No	3.8	243.183	0
444795	Retinoic acid	"C00777;D00094"	HMDB0001852	C20H28O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	SHGAZHPCJJPHSC-YCNIQYBTSA-N	No	6.3	300.209	0
5282260	Prostaglandin D3	C13802	HMDB0003034	C20H30O5	CCC=CCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O	ANOICLBSJIMQTA-WXGBOJPQSA-N	No	2	350.209	0
150680	ethyl docosahexaenate			C24H36O2	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC	TYLNXKAVUJJPMU-UHFFFAOYSA-N	No	8.7	356.272	0
24779399	PC(O-12:0/O-2:0)			C22H48NO6P	CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC	RWBBVKCQJBNNJG-JOCHJYFZSA-N	No	4.7	453.322	0
52922058	N-docosahexaenoyl glutamic acid			C27H39NO5	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCC(=O)O)C(=O)O	NMAOXADCTJAFFT-PJEZTNATSA-N	No	5.4	457.283	0
53477825	Docosa-4,7,10,13,16-pentaenoyl carnitine		HMDB0006321	C29H47NO4	CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	KRXOUZZWQXTUIB-IDERWEGCSA-N	No	7.5	473.351	0
122164832	2-palmitoleoyl-GPC			C24H48NO7P	CCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C	OEJYWQCXHNOOHC-ZXEGGCGDSA-N	No	4.6	493.317	0
24779372	PC(O-16:1(11Z)/2:0)			C26H52NO7P	CCCCC=CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	ZOFBAJKPGIIQFN-RASRKNKNSA-N	No	5.6	521.348	0
108156	Platelet activating factor		HMDB0062195	C26H54NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	HVAUUPRFYPCOCA-AREMUKBSSA-N	No	6.5	523.364	0
24779232	PC(6:2(3E,5E)/14:2(11E,13E))			C28H48NO8P	C[N+](C)(C)CCOP(=O)([O-])OCC(COC(=O)CC=CC=C)OC(=O)CCCCCCCCCC=CC=C	PCVXFMVFELOBDV-OJWHMCDOSA-N	No	5.5	557.312	0
6443809	Vitamin D2 3-glucuronide		HMDB0010344	C34H52O7	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OC4C(C(C(C(O4)C(=O)O)O)O)O)C	NLCXHIGBBJLZMX-HLQYQDSBSA-N	No	6.1	572.371	0
23557187	POV-PC			C29H56NO9P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O	RKIDALSACBQVTN-HHHXNRCGSA-N	No	5.9	593.369	0
5283581	CerP(d18:1/16:0)		HMDB0010700	C34H68NO6P	CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(C=CCCCCCCCCCCCCC)O	UNRULDRRONAKLU-TURZORIXSA-N	No	11.8	617.478	0
52925043	PE(P-16:0/14:1(9Z))		HMDB0011336	C35H68NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCC	BEOOYKHWLKFXRC-IEGLPGIQSA-N	No	8.8	645.473	0
52929574	PA(O-16:0/18:4(6Z,9Z,12Z,15Z))			C37H67O7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC	GKGGHNOWRYNQOT-NOSUWPJCSA-N	No	11.4	654.462	0
52926183	PS(P-16:0/12:0)			C34H66NO9P	CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC	IVTVTYQKHJKCQY-HRORMRJYSA-N	No	8.3	663.448	0
9546809	PE(16:1(9Z)/16:1(9Z))		HMDB0008957	C37H70NO8P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC	PGPMCWZMPPZJML-NAFNZUQFSA-N	No	8.4	687.484	0
52923876	PC(P-16:0/14:1(9Z))		HMDB0011204	C38H74NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCC	RMEZSZVJIYBBIJ-MWXRYAQWSA-N	No	12	687.52	0
9546755	PE(18:1(9Z)/18:0)		HMDB0009057	C41H80NO8P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN	LICSIKXBSOVGBP-VEAYGOGPSA-N	No	11.5	745.562	0
52923910	PC(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))		HMDB0011222	C44H78NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	OEZJTMNFEIOILN-ACTKFRKUSA-N	No	12.5	763.552	0
52926174	PS(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))			C44H78NO9P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	CGTQQCNTFJBKEG-YGLMLSOOSA-N	No	9.8	795.541	0
24779265	PC(38:7)			C46H78NO8P	CCCCCCCCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	LBKAWBGKYHQLFF-MHQMSHEBSA-N	No	11.6	803.547	0
52926151	PS(O-20:0/20:3(8Z,11Z,14Z))			C46H86NO9P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCC=CCC=CCC=CCCCCC	XJILZZZLSTVSHQ-SAYSOBHESA-N	No	12.3	827.604	0
52926275	PS(P-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C48H82NO9P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	VVZRUZNDHOKQSD-YFBDMMIZSA-N	No	11.7	847.573	0
52931244	FMC-5(d18:1/20:0)			C54H95NO13	CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(C=CCCCCCCCCCCCCC)OC(=O)C	OMUJFJYXMYQZFP-FCDDEUINSA-N	No	15.8	965.68	0
52928368	PI(22:0/22:0)			C53H103O13P	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC	WTHMLPWOAYXTPP-OEBZZWOUSA-N	No	16.7	978.714	0
11966197	3-Oxotetradecanoyl-CoA	C05261	HMDB0003935	C35H60N7O18P3S	CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	IQNFBGHLIVBNOU-QSGBVPJFSA-N	No	-0.6	991.293	0
24779503	PC(O-16:1(11Z)/0:0)			C24H50NO6P	CCCCC=CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	CSVZQGDLAXUFQD-XXXZYALBSA-N	No	5	479.338	0
24779460	PC(16:1(9E)/0:0)			C24H48NO7P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	LFUDDCMNKWEORN-BREAQWACSA-N	No	4.6	493.317	0
21672239	PC(O-18:1(11Z)/0:0)			C26H54NO6P	CCCCCCC=CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	HEEMBWYZIJABCR-ZXAYODBVSA-N	No	6.1	507.369	0
24779476	PC(20:4(5Z,8Z,11Z,14Z)/0:0)		HMDB0010395	C28H50NO7P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	LAXQYRRMGGEGOH-JXRLJXCWSA-N	No	4.7	543.332	0
24779375	PC(O-18:1(10E)/2:0)			C28H56NO7P	CCCCCCCC=CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	QICNMHIIJYTPAM-GHUVJGFRSA-N	No	6.7	549.379	0
52929663	PA(P-16:0/16:1(9Z))			C35H67O7P	CCCCCCCCCCCCCCC=COCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCC	QXUJUCDNIZRFCB-DZRJQAFYSA-N	No	12.6	630.462	0
9543795	Diacylglycerol(18:3n3/20:3n6)		HMDB0007314	C41H68O5	CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC	YDVDXUYJFQLPEG-CTHJWPIASA-N	No	12.7	640.507	0
52922114	PC(12:0/14:1(9Z))			C34H66NO8P	CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCC	AGJOABASFWYXRJ-AXLWDLOMSA-N	No	9.3	647.453	0
52929641	PA(O-16:0/18:3(9Z,12Z,15Z))			C37H69O7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC	BBPAGSRQUJSUKZ-XRHQOUSUSA-N	No	12.1	656.478	0
24778531	PC(10:0/18:1(9Z))			C36H70NO8P	CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	LHGRLARXULFYPW-RZCWWDNZSA-N	No	10.4	675.484	0
52929593	PA(O-18:0/18:3(6Z,9Z,12Z))			C39H73O7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCCCC=CCC=CCC=CCCCCC	BMAXIMHASVHMKO-NVPSEEHGSA-N	No	13.2	684.509	0
52925166	PS(12:0/18:4(6Z,9Z,12Z,15Z))			C36H62NO10P	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC=CCC=CCC=CCC=CCC	CSIWWWUMEQKZRR-QWMSTBEHSA-N	No	5.8	699.411	0
24779559	PA(18:0/18:2(9Z,12Z))		HMDB0007861	C39H73O8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	QYYWMYCDFOLKKH-DAKWMOBOSA-N	No	13.5	700.504	0
24778575	PC(12:0/18:1(9Z))			C38H74NO8P	CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	LPUZRKCOBURCPA-UAIAYBLDSA-N	No	11.4	703.515	0
24779280	PC(O-14:0/18:2(9Z,12Z))			C40H78NO7P	CCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	IWGRIIUADPXTSC-UESLNCBNSA-N	No	12.2	715.552	0
9543965	1-(10Z,13Z,16Z-docosatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol			C47H74O5	CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	HKVXLSHAJIRNCV-BNRRVWHMSA-N	No	14.1	718.554	0
52926096	PS(O-16:0/16:1(9Z))			C38H74NO9P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCC	NYDQUYLZZIXFSF-LGSBWPKCSA-N	No	9.3	719.51	0
24778622	PC(14:0/18:2(11Z,14Z))			C40H76NO8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCC	YWALDFWAPQLRPE-URBYTNCHSA-N	No	11.8	729.531	0
52926133	PS(O-20:0/14:1(9Z))			C40H78NO9P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCC	MZYKHQWERRQINC-MDHPHXKSSA-N	No	10.4	747.541	0
10485310	PC(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))			C44H80NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	YHSSHPWVFALMBA-IARQOZKNSA-N	No	12.3	765.567	0
52926101	PS(O-16:0/20:1(11Z))			C42H82NO9P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCC=CCCCCCCCC	NHFUOLYNPLVMLN-BFCPHGQOSA-N	No	11.5	775.573	0
24778715	PC(16:0/20:3(5Z,8Z,11Z))		HMDB0007980	C44H82NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCCCCCCCC	XMZFUVYOYPLVOA-VLHUWQDUSA-N	No	13.3	783.578	0
24779306	PC(O-16:0/22:5(7Z,10Z,13Z,16Z,19Z))			C46H84NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC	VGMPOLIXNOOTMT-HEYUSFSCSA-N	No	13.4	793.599	0
52926106	PS(O-16:0/22:4(7Z,10Z,13Z,16Z))			C44H80NO9P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	XUYUMDZIVXTUTR-WSGRAWOCSA-N	No	10.5	797.557	0
52926105	PS(O-16:0/22:2(13Z,16Z))			C44H84NO9P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	YFUXUUHUZZVZFB-KVIBDXDUSA-N	No	11.9	801.588	0
24778773	PC(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0008023	C46H78NO8P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	DLRNZUPJXRVWRW-FKZZUUMNSA-N	No	11.6	803.547	0
24778735	PC(16:0/22:5(4Z,7Z,10Z,13Z,16Z))		HMDB0007989	C46H82NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC	MWXAIAMSOXOQJK-JIXVGTEKSA-N	No	13.2	807.578	0
24778983	PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0008156	C48H80NO8P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	FCTKCFNDGVBOBD-YZXVGOFNSA-N	No	12	829.562	0
52925637	PS(20:0/22:4(7Z,10Z,13Z,16Z))		HMDB0112534	C48H86NO10P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	PHBYEBHZTMLLLN-BYSCPRHXSA-N	No	12.3	867.599	0
52925864	PS(22:1(11Z)/22:4(7Z,10Z,13Z,16Z))			C50H88NO10P	CCCCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	YTLXVGOFHPJCKE-XPSRJAHVSA-N	No	12.5	893.615	0
9545354	1-(9Z,12Z,15Z-octadecatrienoyl)-2,3-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol		HMDB0010531	C61H96O6	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	SPDHJCJAJYRMFV-LBIHDVJCSA-N	No	19.1	924.721	0
52931243	FMC-5(d18:1/18:0)			C52H91NO13	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(C=CCCCCCCCCCCCCC)OC(=O)C	RIDMJLCJAOSXBE-BCCFACKJSA-N	No	14.7	937.649	0
52927946	PI(20:0/22:1(11Z))			C51H97O13P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCCCC	RCSYQMCYWPZBCT-REWVCCOTSA-N	No	14.7	948.667	0
52928144	PI(22:0/22:1(11Z))			C53H101O13P	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCCCCCC	ZENQYWOTRQAEQD-JJWPIBRDSA-N	No	15.8	976.698	0
154212	Octadecadienoic acid, (Z,Z)-			C18H32O2	CCCCCCCCCCCCCC=CC=CC(=O)O	ADHNUPOJJCKWRT-UHFFFAOYSA-N	No	7.6	280.24	0
91870182	Diacylglycerol(34:0)		HMDB0056010	C37H72O5	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O	BFTGWUUHOMAGPO-PGUFJCEWSA-N	No	15.1	596.538	0
5322095	Trilinolein		HMDB0005474	C57H98O6	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	HBOQXIRUPVQLKX-BBWANDEASA-N	No	20.3	878.736	0
52928654	PA(12:0/20:5(5Z,8Z,11Z,14Z,17Z))			C35H59O8P	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	HKNJYRNOKPLZRP-WPONNBHBSA-N	No	9.3	638.395	0
9544314	1,2-di-(9Z,12Z-heptadecadienoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol			C57H98O6	CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCC	SVANHTVKHMEXCP-XXFOTOHASA-N	No	20.3	878.736	0
52926988	PG(22:0/22:2(13Z,16Z))			C50H95O10P	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	QRINNLYJZFPYIW-MELGAKKZSA-N	No	17.1	886.666	0
152226	Ethyl glucuronide			C8H14O7	CCOC1C(C(C(C(O1)C(=O)O)O)O)O	IWJBVMJWSPZNJH-XWBUKDKVSA-N	No	-1.4	222.074	0
7058075	16-hydroxyhexadecanoate			C16H31O3-	C(CCCCCCCC(=O)[O-])CCCCCCCO	UGAGPNKCDRTDHP-UHFFFAOYSA-M	No	6.2	271.227	-1
169148	SDMA		HMDB0003334	C8H18N4O2	CNC(=NC)NCCCC(C(=O)O)N	HVPFXCBJHIIJGS-LURJTMIESA-N	No	-3.7	202.143	0
3931	octadeca-9,12-dienoic acid			C18H32O2	CCCCCC=CCC=CCCCCCCCC(=O)O	OYHQOLUKZRVURQ-UHFFFAOYSA-N	No	6.8	280.24	0
867	malonic acid	"C00383;C02028;C04025"	HMDB0000691	C3H4O4	C(C(=O)O)C(=O)O	OFOBLEOULBTSOW-UHFFFAOYSA-N	No	-0.8	104.011	0
273	Pentane-1,5-diamine	C01672	HMDB0002322	C5H14N2	C(CCN)CCN	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	No	-0.6	102.116	0
439804	2-Deoxygalactopyranose	C02781	HMDB0012327	C6H12O5	C1C(C(C(OC1O)CO)O)O	PMMURAAUARKVCB-DUVQVXGLSA-N	No	-1.6	164.068	0
10413	4-Hydroxybutanoic acid	"C00989;C01991"	HMDB0000710	C4H8O3	C(CC(=O)O)CO	SJZRECIVHVDYJC-UHFFFAOYSA-N	No	-0.6	104.047	0
7947	MESITYLENE	C14508	HMDB0041924	C9H12	CC1=CC(=CC(=C1)C)C	AUHZEENZYGFFBQ-UHFFFAOYSA-N	No	3.4	120.094	0
8222	EICOSANE		HMDB0059909	C20H42	CCCCCCCCCCCCCCCCCCCC	CBFCDTFDPHXCNY-UHFFFAOYSA-N	No	10.4	282.329	0
87704	18549-40-1			C9H16O6	CC1(OC2C(C(OC2O1)C(CO)O)O)C	BGGCXQKYCBBHAH-OZRXBMAMSA-N	No	-0.3	220.095	0
129704068	fructose oxime			C6H13NO6	C(C(C(C(C(=NO)CO)O)O)O)O	JXJAZDGHVQKRMI-HSUXUTPPSA-N	No	-3	195.074	0
16681432	Carbetocin		HMDB0015402	C45H69N11O12S	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	NSTRIRCPWQHTIA-DTRKZRJBSA-N	No	-1.1	987.485	0
5482	tioconazole	"C08082;D00890"	HMDB0015142	C16H13Cl3N2OS	C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl	QXHHHPZILQDDPS-UHFFFAOYSA-N	No	5.3	385.981	0
17076	N,N-Diethyl-2-phenylacetamide	C10938	HMDB0032635	C12H17NO	CCN(CC)C(=O)CC1=CC=CC=C1	UXDAWVUDZLBBAM-UHFFFAOYSA-N	No	2.1	191.131	0
5492607	Kri-1314			C38H51N5O7	CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC4=CC=CC=C43)CC(=O)N5CCOCC5)O	NQXSBCTYTMQGGJ-GBDGZKRDSA-N	No	4.5	689.379	0
173844	3-Amino-2-hydroxy-5-methylhexanoic acid			C7H15NO3	CC(C)CC(C(C(=O)O)O)N	GZLMFCWSEKVVGO-UHFFFAOYSA-N	No	-2.3	161.105	0
121487978	7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid			C35H32BN3O7	B(C1=C(C=C(C=C1)OCC2=NN(C(=C2C3=CC=CC4=C3NC(=C4CCCOC5=CC=CC6=CC=CC=C65)C(=O)O)C)C)C=O)(O)O	RMIRRIJMEIKMFL-UHFFFAOYSA-N	No	NA	617.233	0
119331	L 649923			C25H32O6S	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCSC2=CC=C(C=C2)C(C(C)CC(=O)O)O	YNHQJUJPBNEXHQ-UPCLLVRISA-N	No	5.1	460.192	0
179651	Limonin	C03514		C26H30O8	CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C	KBDSLGBFQAGHBE-MSGMIQHVSA-N	No	1.8	470.194	0
151289	Isoevodiamine			C19H17N3O	CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3	TXDUTHBFYKGSAH-UHFFFAOYSA-N	No	3.1	303.137	0
114829	Liquiritigenin	C09762		C15H12O4	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O	FURUXTVZLHCCNA-AWEZNQCLSA-N	No	2.2	256.074	0
70088	869-52-3			C18H30N4O12	C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O	RAEOEMDZDMCHJA-UHFFFAOYSA-N	No	-11.2	494.186	0
41841	Satranidazole			C8H11N5O5S	CN1C(=CN=C1N2CCN(C2=O)S(=O)(=O)C)[N+](=O)[O-]	FNSHYEAUAUHIMB-UHFFFAOYSA-N	No	-0.8	289.048	0
14928442	6-Amino-5-bromoquinoxaline			C8H6BrN3	C1=CC2=NC=CN=C2C(=C1N)Br	IRAOSCSPAYZRJE-UHFFFAOYSA-N	No	1.2	222.975	0
16760374	CMP-Neu5Ac			C20H30N4NaO16P	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)([O-])OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O.[Na+]	VFRHSOGUONIUOR-ZSJZSUAISA-M	Yes	NA	636.129	0
129642684	diphenyltetrazolium bromide			C13H11BrN4	C1=CC=C(C=C1)C2=[N+](NN=N2)C3=CC=CC=C3.[Br-]	PFKYCGAUNWCWNO-UHFFFAOYSA-N	Yes	NA	302.017	0
69975	2-Pyridinol-1-oxide			C5H5NO2	C1=CC(=O)N(C=C1)O	SNUSZUYTMHKCPM-UHFFFAOYSA-N	No	-0.7	111.032	0
73518	New methylene blue			C18H22ClN3S	CCNC1=CC2=C(C=C1C)N=C3C=C(C(=[NH+]CC)C=C3S2)C.[Cl-]	SQHOAFZGYFNDQX-UHFFFAOYSA-N	Yes	NA	347.122	0
22020343	ammonia ethanol			C2H9NO	CCO.N	ZXVOCOLRQJZVBW-UHFFFAOYSA-N	Yes	NA	63.068	0
3417932	PTA2 (Pinane thromboxane A2)			C24H40O3	CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)C2(C)C)O	OHJIHGVLRDHSDV-UHFFFAOYSA-N	No	6.2	376.298	0
55466	Magnevist	D01707		C28H54GdN5O20	CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3]	LGMLJQFQKXPRGA-VPVMAENOSA-K	Yes	NA	938.26	0
32943	Kanamycin sulfate			C18H38N4O15S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N.OS(=O)(=O)O	OOYGSFOGFJDDHP-UHFFFAOYSA-N	Yes	NA	582.205	0
66676402	benzyloxybenzyluracil			C18H16N2O3	C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)OCC3=CC=CC=C3	YPSKWPINAFRQGA-UHFFFAOYSA-N	No	2.4	308.116	0
26031	Platinum(IV) chloride			Cl4Pt	Cl[Pt](Cl)(Cl)Cl	FBEIPJNQGITEBL-UHFFFAOYSA-J	No	NA	336.837	0
72184	Azt-cds			C17H20N6O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C3=CN(C=CC3)C)N=[N+]=[N-]	XUUPZVLCORYPPM-BFHYXJOUSA-N	No	1.4	388.15	0
5362	suxibuzone	D01289	HMDB0042019	C24H26N2O6	CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O	ONWXNHPOAGOMTG-UHFFFAOYSA-N	No	3.6	438.179	0
42574	Closantel	D03567		C22H14Cl2I2N2O2	CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl	JMPFSEBWVLAJKM-UHFFFAOYSA-N	No	7.2	661.852	0
28871	FENTIAZAC	D01975		C17H12ClNO2S	C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl	JIEKMACRVQTPRC-UHFFFAOYSA-N	No	5.2	329.028	0
177813	FT 10			C31H50O3S	CCCCCCCCCCCCCCCCCC(C1C(=C(C)C)C(=O)OC1=O)C2=C(SC(=C2)C)C	WZGAOLUTMOOTJC-UHFFFAOYSA-N	No	12.5	502.348	0
161456	Pyropheophorbide a	C18064		C33H34N4O3	CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C	FDKRLXBXYZKWRZ-UWJYYQICSA-N	No	2.6	534.263	0
5359613	Codeine sulphate			C36H44N2O10S	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.OS(=O)(=O)O	BCXHDORHMMZBBZ-DORFAMGDSA-N	Yes	NA	696.272	0
107995	IBZM			C15H21IN2O3	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2O)I)OC	CANPFCFJURGKAX-JTQLQIEISA-N	No	2.3	404.06	0
62702	ethylene propylene			C5H10	CC=C.C=C	HQQADJVZYDDRJT-UHFFFAOYSA-N	Yes	NA	70.078	0
65452	narasin	D05122		C43H72O11	CCC(C1C(CC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C)C(=O)O	VHKXXVVRRDYCIK-CWCPJSEDSA-N	No	6.2	764.507	0
2724130	Pyridinium dichromate			C10H12Cr2N2O7	C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-]	LMYWWPCAXXPJFF-UHFFFAOYSA-P	Yes	NA	375.945	0
3000391	Tetrachlorodecaoxide			Cl4H2O11-4	O.[O-]Cl=O.[O-]Cl=O.[O-]Cl=O.[O-]Cl=O.O=O	VOWOEBADKMXUBU-UHFFFAOYSA-J	Yes	NA	319.832	-4
14113	4-Amino-3-phenylbutanoic acid	D10509		C10H13NO2	C1=CC=C(C=C1)C(CC(=O)O)CN	DAFOCGYVTAOKAJ-UHFFFAOYSA-N	No	-1.6	179.095	0
17317	2530-83-8			C9H20O5Si	CO[Si](CCCOCC1CO1)(OC)OC	BPSIOYPQMFLKFR-UHFFFAOYSA-N	No	NA	236.108	0
22134	Bordeaux Red			C20H12N2Na2O7S2	C1=CC=C2C(=C1)C=CC=C2N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	LHRXTFDXJQAGAV-UHFFFAOYSA-L	Yes	NA	501.988	0
125849	Valproylcarnitine			C15H29NO4	CCCC(CCC)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C	FJMHZSLUVROGSY-CYBMUJFWSA-N	No	3.2	287.21	0
707035	2-Mercaptobenzimidazole			C7H6N2S	C1=CC=C2C(=C1)NC(=S)N2	YHMYGUUIMTVXNW-UHFFFAOYSA-N	No	1.7	150.025	0
10351235	CHEMBL3356083			C54H78N16O10	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)N	WBWUFPXBZXKQCJ-AQJXLSMYSA-N	No	-1	1110.609	0
9898279	Ginsenoside rb1	C20713		C54H92O23	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C	GZYPWOGIYAIIPV-JBDTYSNRSA-N	No	0.3	1108.603	0
71300625	PA 21			C9H19O7P	C=CC(=O)OCCCCCCO.OP(=O)(O)O	SJAVPVPYZYIHRD-UHFFFAOYSA-N	Yes	NA	270.087	0
2723733	2-Propenyl glucosinolate	C08427		C10H17NO9S2	C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	PHZOWSSBXJXFOR-HOQQJHGQSA-N	No	-1.1	359.034	0
129703865	s-methyl cysteine sulphoxide			C4H9NO3S2	CS(=O)OC(=O)C(CS)N	WTDOGGYBVFFLIJ-UHFFFAOYSA-N	No	-1	183.002	0
12232	Dimethyl disulfide	C08371	HMDB0005879	C2H6S2	CSSC	WQOXQRCZOLPYPM-UHFFFAOYSA-N	No	1.8	93.991	0
130374	125136-34-7			C8H9N5O2S	C1=NC2=C(N1)C(=NC=N2)SCC(C(=O)O)N	XGNASSAYQHESTL-BYPYZUCNSA-N	No	-2.6	239.048	0
14012	Chromium(III) acetate			C6H9CrO6	CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3]	WYYQVWLEPYFFLP-UHFFFAOYSA-K	Yes	NA	228.98	0
23664709	Penicillin G potassium	D01053		C16H17KN2O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.[K+]	IYNDLOXRXUOGIU-LQDWTQKMSA-M	Yes	NA	372.055	0
69520	3-Methylhistamine		HMDB0001861	C6H11N3	CN1C=NC=C1CCN	CPAGZVLINCPJEH-UHFFFAOYSA-N	No	-0.6	125.095	0
10901658	Sodium tetrathionate			Na2O6S4	[O-]S(=O)(=O)SSS(=O)(=O)[O-].[Na+].[Na+]	TYSODIVRTHAMGD-UHFFFAOYSA-L	Yes	NA	269.837	0
4657547	Tetrathionate			O6S4-2	[O-]S(=O)(=O)SSS(=O)(=O)[O-]	HPQYKCJIWQFJMS-UHFFFAOYSA-L	No	-1.1	223.858	-2
17268	Physalaemin			C58H84N14O16S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C4CCC(=O)N4	SHSUJLMLURFKID-UHFFFAOYSA-N	No	-4.2	1264.591	0
16131186	M35 Peptide			C107H153N27O26	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NCC(=O)NC(CC4=CC=CC=C4)C(=O)NC(CO)C(=O)N5CCCC5C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)CN	JWMXJVFGTXYBFM-AEXVMZOXSA-N	No	-1.8	2233.151	0
4115	methoxychlor	C11043		C16H15Cl3O2	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl	IAKOZHOLGAGEJT-UHFFFAOYSA-N	No	5.1	344.014	0
17905343	dimethylpropanediamine			C5H14N2	CC(C)(C)C(N)N	YVLHRYOHNHUVOA-UHFFFAOYSA-N	No	0.2	102.116	0
129642615	phenylalanine glutamate			C14H18N2O6	C1=CC=C(C=C1)CC(C(=O)OOC(=O)C(CCC(=O)O)N)N	MZNXNIITDWUFFJ-NFJWQWPMSA-N	No	-2	310.116	0
16131189	Histogranin			C78H119N21O21S	CC(C)CC(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)N	PXOVBYBXCFRNAW-GDBJWOEXSA-N	No	-4.8	1717.861	0
3136	dmnq			C12H10O4	COC1=C(C(=O)C2=CC=CC=C2C1=O)OC	ZEGDFCCYTFPECB-UHFFFAOYSA-N	No	1.9	218.058	0
164056	Cpec-TP			C10H16N3O13P3	C1=CN(C(=O)N=C1N)C2C=C(C(C2O)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	SDWSIGMPZFNONK-VDAHYXPESA-N	No	-6.3	478.99	0
152939	4,5-dimethoxybenzene-1,2-diamine			C8H12N2O2	COC1=C(C=C(C(=C1)N)N)OC	SKIUVOVOIJBJPN-UHFFFAOYSA-N	No	0.5	168.09	0
133064	N-Methylphenylalanyl-prolyl-arginine			C21H32N6O4	CNC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O	LVCPRLFCRFDKSQ-ULQDDVLXSA-N	No	-3.3	432.249	0
5561	trichlormethine			C6H12Cl3N	C(CCl)N(CCCl)CCCl	FDAYLTPAFBGXAB-UHFFFAOYSA-N	No	2	203.004	0
6292	METHAQUALONE	"C07560;D00557"	HMDB0240285	C16H14N2O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C	JEYCTXHKTXCGPB-UHFFFAOYSA-N	No	2.5	250.111	0
61132	BENZOYL AZIDE			C7H5N3O	C1=CC=C(C=C1)C(=O)N=[N+]=[N-]	PJHUABJTDFXYRQ-UHFFFAOYSA-N	No	2.7	147.043	0
25078365	Mpb-N3			C16H8N4O5	C1OC2=C(O1)C=C3C(=C2)C(=O)N(C3=O)C4=CC=CC(=C4)C(=O)N=[N+]=[N-]	KWBRECSKGKGJMI-UHFFFAOYSA-N	No	3.1	336.049	0
123725	2,3-Bhbbd			C18H22O4	C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=CC=C2)O)CO	DWONJCNDULPHLV-UHFFFAOYSA-N	No	2.6	302.152	0
123917	Enterolactone		HMDB0006101	C18H18O4	C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O	HVDGDHBAMCBBLR-UHFFFAOYSA-N	No	3.3	298.121	0
6435922	Amlodipine maleate	D02914		C24H29ClN2O9	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C(=CC(=O)O)C(=O)O	TZNOWAJJWCGILX-BTJKTKAUSA-N	Yes	NA	524.156	0
60770	Dup-532			C23H19F5N6O2	CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C(F)(F)F)(F)F	RQGDXPDTZWGCQI-UHFFFAOYSA-N	No	5.1	506.149	0
18222230	leucylprolyllysine			C17H32N4O4	CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O)N	YRRCOJOXAJNSAX-UHFFFAOYSA-N	No	-3.1	356.242	0
6441240	NA			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-UVSVJVSISA-N	No	2.5	791.482	0
7285	1,2,3-TRICHLOROPROPANE	C14400		C3H5Cl3	C(C(CCl)Cl)Cl	CFXQEHVMCRXUSD-UHFFFAOYSA-N	No	1.8	145.946	0
8302	Hexafluoropropylene			C3F6	C(=C(F)F)(C(F)(F)F)F	HCDGVLDPFQMKDK-UHFFFAOYSA-N	No	1.9	149.99	0
38018	AROCLOR 1260			C12H4Cl6	C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl	BTAGRXWGMYTPBY-UHFFFAOYSA-N	No	7.3	359.841	0
6365	1,1-DICHLOROETHANE	C18247		C2H4Cl2	CC(Cl)Cl	SCYULBFZEHDVBN-UHFFFAOYSA-N	No	1.9	97.969	0
638186	TRANS-1,2-DICHLOROETHYLENE	C06791		C2H2Cl2	C(=CCl)Cl	KFUSEUYYWQURPO-OWOJBTEDSA-N	No	1.9	95.953	0
7839	1,2-Dibromoethane	C11088	HMDB0060334	C2H4Br2	C(CBr)Br	PAAZPARNPHGIKF-UHFFFAOYSA-N	No	2	187.866	0
22985	AMMONIUM NITRATE			H4N2O3	[NH4+].[N+](=O)([O-])[O-]	DVARTQFDIMZBAA-UHFFFAOYSA-O	Yes	NA	80.022	0
30773	CYANAZINE	C14299		C9H13ClN6	CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N	MZZBPDKVEFVLFF-UHFFFAOYSA-N	No	2.2	240.089	0
30479	METRIBUZIN	C14332		C8H14N4OS	CC(C)(C)C1=NN=C(N(C1=O)N)SC	FOXFZRUHNHCZPX-UHFFFAOYSA-N	No	1.7	214.089	0
9604685	2 H2O			C27H20BrN3O2S	CC1=CC=C(C=C1)C=NN=C2N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)CC5=CC=CC=C5	QHWZNQPWGWDATE-DZNKZYFNSA-N	No	6.5	529.046	0
58219327	thiosulfinate			C6H10OS2	CC=CSS(=O)C=CC	GYJUUWJKEUIYPF-GGWOSOGESA-N	No	1.5	162.017	0
152126	1-Acetyl-4-phenyl-1,2,4-triazolidine-3,5-dione			C10H9N3O3	CC(=O)N1C(=O)N(C(=O)N1)C2=CC=CC=C2	GMFZGVRQOGGCSY-UHFFFAOYSA-N	No	0.7	219.064	0
129631760	tri-glyceride			C9H12O9	C(C1C(=O)OC(C(=O)OC(C(=O)O1)CO)CO)O	JQPUZFQXVWGXAZ-UHFFFAOYSA-N	No	-0.5	264.048	0
6339	VINYL FLUORIDE	C19185		C2H3F	C=CF	XUCNUKMRBVNAPB-UHFFFAOYSA-N	No	1	46.022	0
191287	Aspirin mixture with caffeine and salicylamide			C24H25N5O8	CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C(=C1)C(=O)N)O	DYOWGCNNYMLFQV-UHFFFAOYSA-N	Yes	NA	511.17	0
131529	Exfoliazone			C15H12N2O4	CC(=O)NC1=CC2=NC3=C(C=CC(=C3)CO)OC2=CC1=O	AUBMZQABQDPFKS-UHFFFAOYSA-N	No	0	284.08	0
129607	Lavanducyanin			C22H24N2O	CC1=C(CCC(C1)(C)C)CN2C3=CC=CC=C3N=C4C2=CC=CC4=O	AMQJGKJHNQVSQU-UHFFFAOYSA-N	No	4.1	332.189	0
10220272	SCHEMBL373623			C7H15N5O4	COC(=O)C(CCCN=C(N)N)N[N+](=O)[O-]	CYUKTRXBNIAEBL-YFKPBYRVSA-N	No	-0.4	233.112	0
87773826	hypotaurine taurine			C4H14N2O5S2	C(CS(=O)O)N.C(CS(=O)(=O)O)N	OJFAFAAQEAAQJU-UHFFFAOYSA-N	Yes	NA	234.034	0
7521	2-VINYLPYRIDINE			C7H7N	C=CC1=CC=CC=N1	KGIGUEBEKRSTEW-UHFFFAOYSA-N	No	1.5	105.058	0
161924	Dihydroguaiaretic acid			C20H26O4	CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C=C2)O)OC	ADFOLUXMYYCTRR-UHFFFAOYSA-N	No	5	330.183	0
517277	Chromium(III) oxide			Cr2O3	O=[Cr]O[Cr]=O	QDOXWKRWXJOMAK-UHFFFAOYSA-N	No	NA	151.866	0
2724321	53034-38-1			C22H42NO4	CCC1(N(C(CO1)(C)C)[O])CCCCCCCCCCCCCCC(=O)O	RPAZYIOIDZRJOO-UHFFFAOYSA-N	No	4.6	384.311	0
44134928	Rhodamine B isothiocyanate			C29H30ClN3O3S	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=CC=C4N=C=S)C(=O)O.[Cl-]	ASPXTKVHMNAXGJ-UHFFFAOYSA-N	Yes	NA	535.17	0
8422	2-Naphthoxyacetic acid	C18750	HMDB0032706	C12H10O3	C1=CC=C2C=C(C=CC2=C1)OCC(=O)O	RZCJYMOBWVJQGV-UHFFFAOYSA-N	No	2.5	202.063	0
4376	N-Methyl-DL-aspartic acid			C5H9NO4	CNC(CC(=O)O)C(=O)O	HOKKHZGPKSLGJE-UHFFFAOYSA-N	No	-3.4	147.053	0
75516	Di-n-octyl sebacate			C26H50O4	CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC	MIMDHDXOBDPUQW-UHFFFAOYSA-N	No	9.6	426.371	0
102182	Cholesterol laurate		HMDB0002262	C39H68O2	CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	RMLFYKFCGMSLTB-ZBDFTZOCSA-N	No	14.3	568.522	0
135461003	9-Deazaguanine			C6H6N4O	C1=CNC2=C1N=C(NC2=O)N	FFYPRJYSJODFFD-UHFFFAOYSA-N	No	-0.8	150.054	0
71815	Secnidazole	D07353		C7H11N3O3	CC1=NC=C(N1CC(C)O)[N+](=O)[O-]	KPQZUUQMTUIKBP-UHFFFAOYSA-N	No	0.2	185.08	0
44152772	6-Chlorostigmasterol			C29H47ClO	CCC(C=CC(C)C1CCC2C1(CCC3C2CC(=C4C3(CCC(C4)O)C)Cl)C)C(C)C	KBQQRDAPOJXJGW-DABWHPJZSA-N	No	8.9	446.332	0
68851	Pirinixil			C16H19ClN4O2S	CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)NCCO)Cl)C	RZCKTPORLKUFGY-UHFFFAOYSA-N	No	3.3	366.092	0
5280866	Dehydroretinal	C05918	HMDB0035695	C20H26O	CC1=C(C(CC=C1)(C)C)C=CC(=CC=CC(=CC=O)C)C	QHNVWXUULMZJKD-OVSJKPMPSA-N	No	5.6	282.198	0
8326	TETRACHLOROPHTHALIC ANHYDRIDE			C8Cl4O3	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O	AUHHYELHRWCWEZ-UHFFFAOYSA-N	No	3.8	285.857	0
10455	Iberin		HMDB0006095	C5H9NOS2	CS(=O)CCCN=C=S	LELAOEBVZLPXAZ-UHFFFAOYSA-N	No	1	163.013	0
127650	Porphycene			C20H14N4	C1=CC2=C3C=CC(=CC=C4C=CC(=N4)C5=NC(=CC=C1N2)C=C5)N3	HMSMOZAIMDNRBW-UHFFFAOYSA-N	No	3.9	310.122	0
96190	7-Acetamidonitrazepam			C17H15N3O2	CC(=O)NC1=CC2=C(C=C1)NC(=O)CN=C2C3=CC=CC=C3	JHTJXLGLYZQIGI-UHFFFAOYSA-N	No	1.6	293.116	0
78641	7-Aminonitrazepam		HMDB0041819	C15H13N3O	C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3	OYOUQHVDCKOOAL-UHFFFAOYSA-N	No	1	251.106	0
53481794	LPS core		HMDB0013471	C175H317N5O101P6	CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(O2)C(CO)O)OC3C(C(C(C(O3)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)OC4C(C(C(C(O4)C(COC5C(C(C(C(O5)C(CO)O)OP(=O)(O)O)O)O)O)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)O)O)OC1(CC(C(C(O1)C(CO)O)O)OC1(CC(C(C(O1)C(CO)O)O)OP(=O)(O)OCCN)C(=O)O)C(=O)O)C(=O)O)OCC1C(C(C(C(O1)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	AAXCQFOXUJMCCW-PETQGJDISA-N	No	-5.7	4291.828	0
62929	L-Norgestrel			C21H28O2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	WWYNJERNGUHSAO-XHCJJCCMSA-N	No	3.3	312.209	0
5702296	Nicotine ditartrate			C18H26N2O12	CN1CCCC1C2=CN=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	RFEJUZJILGIRHQ-XRIOVQLTSA-N	Yes	NA	462.149	0
24838730	CTAP-III			C51H71N13O11S2	CC(C(C(=O)N)NC(=O)C(C(C)(C)S)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N)O	GLWPFSWTTGSQRY-RWMSPKCPSA-N	No	-0.6	1105.484	0
28434	OXDRALAZINE			C8H15N5O2	C1=CC(=NN=C1NN)N(CCO)CCO	POFDNYKJHWKGDU-UHFFFAOYSA-N	No	-1.5	213.123	0
43594	CEFONICID	"C06882;D07644"	HMDB0015423	C18H18N6O8S3	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O	DYAIAHUQIPBDIP-AXAPSJFSSA-N	No	-1.9	542.035	0
7749	ETHYL PROPIONATE		HMDB0030058	C5H10O2	CCC(=O)OCC	FKRCODPIKNYEAC-UHFFFAOYSA-N	No	1.2	102.068	0
6210	3,5-Dimethylpyrazole			C5H8N2	CC1=CC(=NN1)C	SDXAWLJRERMRKF-UHFFFAOYSA-N	No	1	96.069	0
5071	rimantadine	"C07236;D08483"	HMDB0014621	C12H21N	CC(C12CC3CC(C1)CC(C3)C2)N	UBCHPRBFMUDMNC-UHFFFAOYSA-N	No	2.6	179.167	0
64150	Amantadine hydrochloride	"C07939;D00777"		C10H18ClN	C1C2CC3CC1CC(C2)(C3)N.Cl	WOLHOYHSEKDWQH-UHFFFAOYSA-N	Yes	NA	187.113	0
11648	Dimethylselenide	C02535	HMDB0033212	C2H6Se	C[Se]C	RVIXKDRPFPUUOO-UHFFFAOYSA-N	No	NA	109.963	0
951	dl-Arterenol			C8H11NO3	C1=CC(=C(C=C1C(CN)O)O)O	SFLSHLFXELFNJZ-UHFFFAOYSA-N	No	-1.2	169.074	0
6436122	Ataprost			C21H32O4	C1CCC(C1)C(C=CC2C(CC3C2CC(=CCCCC(=O)O)C3)O)O	DKLGLHQHLFISGJ-YLBFUXKPSA-N	No	2.7	348.23	0
6440813	Ataprost alfadex			C57H92O34	C1CCC(C1)C(C=CC2C(CC3C2CC(=CCCCC(=O)O)C3)O)O.C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O	SFHJGDWSLBIFEL-VFPQVINMSA-N	Yes	NA	1320.547	0
4771	phentermine	"C07438;D05458"	HMDB0014337	C10H15N	CC(C)(CC1=CC=CC=C1)N	DHHVAGZRUROJKS-UHFFFAOYSA-N	No	1.9	149.12	0
70969	Phentermine hydrochloride	D05459		C10H16ClN	CC(C)(CC1=CC=CC=C1)N.Cl	NCAIGTHBQTXTLR-UHFFFAOYSA-N	Yes	NA	185.097	0
261075	Acetylstrophanthidin			C25H34O7	CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=CC(=O)OC5)C)C=O	JLZAERUVCODZQO-VWCUIIQSSA-N	No	1.2	446.23	0
11876	2-Nitrobenzamide			C7H6N2O3	C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]	KLGQWSOYKYFBTR-UHFFFAOYSA-N	No	-0.1	166.038	0
128803	HO-221			C18H11BrClN5O5	C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC(=C(C=C2)OC3=NC=C(C=N3)Br)Cl)[N+](=O)[O-]	WKXWMGOTZJGIIK-UHFFFAOYSA-N	No	4.2	490.963	0
129629304	glutathione peroxide			C10H15N3O8S	C1CC(=O)NC(C(=O)NCC(=O)OOOOC(=O)C1N)CS	AWVSETWNTPXALU-UHFFFAOYSA-N	No	-1.5	337.058	0
23693551	TJ 14026			C44H77FN2NaO13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+]	ALHIVUOUXRBONS-JKLCVPGHSA-M	Yes	NA	914.504	0
132320	Cicletanine sulfate			C14H12ClNO5S	CC1=NC=C2C(OCC2=C1OS(=O)(=O)O)C3=CC=C(C=C3)Cl	APJGQLKBCWACNU-UHFFFAOYSA-N	No	1.8	341.012	0
15950	IPAZINE	C19103		C10H18ClN5	CCN(CC)C1=NC(=NC(=N1)NC(C)C)Cl	OWYWGLHRNBIFJP-UHFFFAOYSA-N	No	3.8	243.125	0
9576734	Cefodizime disodium salt			C20H20N6Na2O7S4	CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O.[Na].[Na]	AFILJETUDYIPBX-QQFCNTMUSA-N	Yes	NA	630.007	0
119046	Taurohyodeoxycholic acid			C26H45NO6S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	HMXPOCDLAFAFNT-BHYUGXBJSA-N	No	3.6	499.297	0
9911099	Lnc-834			C20H28N2O7S	CCC1(CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O)O.OS(=O)(=O)O	MMCFRFNECGZXQH-OIPAKAOISA-N	Yes	NA	440.162	0
124619	3-Methoxy-N,N'-diaminophthalamide			C9H12N4O3	COC1=CC=CC(=C1C(=O)NN)C(=O)NN	GNTXGAAFFYOMLW-UHFFFAOYSA-N	No	-1.2	224.091	0
219401	1445-69-8			C8H6N2O2	C1=CC=C2C(=C1)C(=O)NNC2=O	KGLPWQKSKUVKMJ-UHFFFAOYSA-N	No	0.9	162.043	0
123591	Fullerene			C60	C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23	XMWRBQBLMFGWIX-UHFFFAOYSA-N	No	18	720	0
5384200	Midazolam maleate	D05028		C22H17ClFN3O4	CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F.C(=CC(=O)O)C(=O)O	XYGVIBXOJOOCFR-BTJKTKAUSA-N	Yes	NA	441.089	0
165284	13,14-Dihydro-15-keto-PGE1			C20H34O5	CCCCCC(=O)CCC1C(CC(=O)C1CCCCCCC(=O)O)O	CDUVSQMTLOYKTR-ZHALLVOQSA-N	No	3.1	354.241	0
53481558	Dynorphin B		HMDB0012938	C74H115N21O17	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	AGTSSZRZBSNTGQ-QHDWWRMQSA-N	No	-3.6	1569.878	0
23672344	Monosodium aspartate			C4H6NNaO4	C(C(C(=O)[O-])N)C(=O)O.[Na+]	WTWSHHITWMVLBX-DKWTVANSSA-M	Yes	NA	155.019	0
65926	Nebracetam			C12H16N2O	C1C(CN(C1=O)CC2=CC=CC=C2)CN	LCAFGJGYCUMTGS-UHFFFAOYSA-N	No	0.2	204.126	0
6444388	Nebracetam fumarate	D11099		C28H36N4O6	C1C(CN(C1=O)CC2=CC=CC=C2)CN.C1C(CN(C1=O)CC2=CC=CC=C2)CN.C(=CC(=O)O)C(=O)O	LJHCLGIFHRYJFN-WXXKFALUSA-N	Yes	NA	524.263	0
91613	2-Methylhistamine	C17928		C6H11N3	CC1=NC=C(N1)CCN	XDKYTXBAVJELDQ-UHFFFAOYSA-N	No	-0.2	125.095	0
37463	4-Methylhistamine	C17929		C6H11N3	CC1=C(N=CN1)CCN	UGYXPZQILZRKJJ-UHFFFAOYSA-N	No	-0.2	125.095	0
49776469	Peptide 75			C101H152N18O21	CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CO)NC(=O)C(C(C)C)N	YYCZLGUOLIWZAW-GVETXGJZSA-N	No	5.1	1954.141	0
441457	Cathine	"C08300;D07627"		C9H13NO	CC(C(C1=CC=CC=C1)O)N	DLNKOYKMWOXYQA-IONNQARKSA-N	No	0.8	151.1	0
135407175	8-Hydroxyguanosine		HMDB0002044	C10H13N5O6	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)O	FPGSEBKFEJEOSA-UMMCILCDSA-N	No	-3.6	299.087	0
16131028	Spantide II			C86H104Cl2N18O13	CCCCC(C(=O)N(C(=O)C1CCCN1C(=O)C(CCCCNC(=O)C2=CN=CC=C2)N)C(=O)C3CCCN3C(=O)C(CC4=CN=CC=C4)N)NC(=O)C(CC(C)C)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CC(=O)N)NC(=O)C(CC1=CC(=C(C=C1)Cl)Cl)N	AZZJAARMZMEIHY-BBKUSFMUSA-N	No	6.6	1666.741	0
131750189	Somatomedin B			C199H299N55O74S8	CC1C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC4=CC=C(C=C4)O)CC(=O)O)C(C)O)NC(=O)C5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5)CO)CCC(=O)N)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)CO)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CCCNC(=N)N)CCCCN)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)N)NC(=O)C(NC3=O)CCC(=O)N)CC(=O)O)CCC(=O)O)CC(C)C)CCCCN)CCCCN)CC(=O)O)C(C)C)CC(=O)N)CC8=CC=CC=C8)CCC(=O)O)C(C)O)C(=O)NC(CCCCN)C(=O)N9CCCC9C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)O)CCC(=O)O	NVWUSOZACWTATN-MVFMNALSSA-N	No	-31	4900.916	0
65112	3123-13-5			C11H12N2O5	CC(=O)NC(CO)C(=O)C1=CC=C(C=C1)[N+](=O)[O-]	MXTCOGZRSFDQTK-UHFFFAOYSA-N	No	0.1	252.075	0
123768	benidipine hydrochloride			C28H32ClN3O6	CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl	KILKDKRQBYMKQX-UHFFFAOYSA-N	Yes	NA	541.198	0
5460301	2,3-pyridinedicarboxylate			C7H3NO4-2	C1=CC(=C(N=C1)C(=O)[O-])C(=O)[O-]	GJAWHXHKYYXBSV-UHFFFAOYSA-L	No	1.5	165.006	-2
6389904	3,7-Dimethyl-2,6-nonadienenitrile			C11H17N	CCC(=CCCC(=CC#N)C)C	DHJVLXVXNFUSMU-NSJFVGFPSA-N	No	3.7	163.136	0
13734230	Dansyl-L-arginine			C18H25N5O4S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCCN=C(N)N)C(=O)O	HRBPBWKDJGGGCX-AWEZNQCLSA-N	No	1.1	407.163	0
122235	BRN 1612577			C25H38N6O3S	CCC1CCN(CC1)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C	IIYZWOIELWZHJV-NRFANRHFSA-N	No	2.8	502.273	0
56934415	Beclabuvir			C36H45N5O5S	CN1CC2CCC(C1)N2C(=O)C34CC3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8	ZTTKEBYSXUCBSE-QDFUAKMASA-N	No	4.5	659.314	0
11461	3-METHOXYBENZOIC ACID		HMDB0032606	C8H8O3	COC1=CC=CC(=C1)C(=O)O	XHQZJYCNDZAGLW-UHFFFAOYSA-N	No	2	152.047	0
7419	3-AMINOBENZOIC ACID		HMDB0001891	C7H7NO2	C1=CC(=CC(=C1)N)C(=O)O	XFDUHJPVQKIXHO-UHFFFAOYSA-N	No	0.1	137.048	0
23665650	Lithium niobate			LiNbO3	[Li+].[O-][Nb](=O)=O	GQYHUHYESMUTHG-UHFFFAOYSA-N	Yes	NA	147.907	0
46641	S 250			C18H23ClN2O2	CC[NH+](CC)CC(=O)NC1=CC=CC=C1OC2=CC=CC=C2.[Cl-]	RJYDGLWEKREQNC-UHFFFAOYSA-N	Yes	NA	334.145	0
3032325	fosfestrol	"C08145;D00946"		C18H22O8P2	CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)OP(=O)(O)O	NLORYLAYLIXTID-ISLYRVAYSA-N	No	2.5	428.079	0
135453284	tetrahydropterin			C6H9N5O	C1CNC2=C(N1)C(=O)NC(=N2)N	BOEUHAUGJSOEDZ-UHFFFAOYSA-N	No	-1.1	167.081	0
10262446	methylene diphosphate			CH6O8P2	C(OP(=O)(O)O)OP(=O)(O)O	FKKCPZSMQFVXFV-UHFFFAOYSA-N	No	-3.2	207.954	0
63201	B 108			C16H13ClN2O	CC1=C(C=CC=C1Cl)N2C(=NC3=CC=CC=C3C2=O)C	MCCICLHYQKULJG-UHFFFAOYSA-N	No	3.1	284.072	0
9266	CYCLOOCTANE			C8H16	C1CCCCCCC1	WJTCGQSWYFHTAC-UHFFFAOYSA-N	No	4.5	112.125	0
6812	1-NAPHTHALENESULFONIC ACID	C16201		C10H8O3S	C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)O	PSZYNBSKGUBXEH-UHFFFAOYSA-N	No	1.9	208.019	0
70279	Purine, 2-methyl-			C6H6N4	CC1=NC=C2C(=N1)N=CN2	KMEBCRWKZZSRRT-UHFFFAOYSA-N	No	0.5	134.059	0
255580	formamidopyrimidine			C5H5N3O	C1=CN=C(N=C1)NC=O	ANCSTOBSCOWSPF-UHFFFAOYSA-N	No	-0.3	123.043	0
8069	Butanal oxime			C4H9NO	CCCC=NO	KGGVGTQEGGOZRN-UHFFFAOYSA-N	No	0.8	87.068	0
12302	1-NITROBUTANE			C4H9NO2	CCCC[N+](=O)[O-]	NALZTFARIYUCBY-UHFFFAOYSA-N	No	1.5	103.063	0
8008	Butyronitrile			C4H7N	CCCC#N	KVNRLNFWIYMESJ-UHFFFAOYSA-N	No	0.5	69.058	0
65007	CHEMBL211582			C25H45N3O8SSi2	CC1=CN(C(=O)N(C1=O)C)C2C(C3(C(O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C	KZKYYGSZDVZKNJ-XDSPWSPCSA-N	No	NA	603.247	0
123209	3-Methylthymine			C6H8N2O2	CC1=CNC(=O)N(C1=O)C	IIDONYMEGWHGRU-UHFFFAOYSA-N	No	-0.4	140.059	0
20544	ACETYLTHIOCHOLINE			C7H16NOS+	CC(=O)SCC[N+](C)(C)C	GFFIJCYHQYHUHB-UHFFFAOYSA-N	No	0.7	162.095	1
167259	Succinyldithiocholine			C14H30N2O2S2+2	C[N+](C)(C)CCSC(=O)CCC(=O)SCC[N+](C)(C)C	UFPJLFHIAWIYIW-UHFFFAOYSA-N	No	1.1	322.175	2
15295	Phenylphosphonic acid			C6H7O3P	C1=CC=C(C=C1)P(=O)(O)O	QLZHNIAADXEJJP-UHFFFAOYSA-N	No	0.5	158.013	0
204482	Ethylphosphonic acid			C2H7O3P	CCP(=O)(O)O	GATNOFPXSDHULC-UHFFFAOYSA-N	No	-1.2	110.013	0
70691027	Indomethacin acyl glucuronide		HMDB0060922	C25H24ClNO10	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O	QCBWEVBGELGABM-CZLVRFMKSA-N	No	2.7	533.109	0
7819	ISOBUTYL ACRYLATE			C7H12O2	CC(C)COC(=O)C=C	CFVWNXQPGQOHRJ-UHFFFAOYSA-N	No	2.2	128.084	0
162976	Didesmethylcitalopram	C16609	HMDB0060472	C18H17FN2O	C1C2=C(C=CC(=C2)C#N)C(O1)(CCCN)C3=CC=C(C=C3)F	RKUKMUWCRLRPEJ-UHFFFAOYSA-N	No	2.3	296.132	0
10403174	Citalopram propionic acid	C16610	HMDB0060463	C18H14FNO3	C1C2=C(C=CC(=C2)C#N)C(O1)(CCC(=O)O)C3=CC=C(C=C3)F	JSYNRZJODZWUKX-UHFFFAOYSA-N	No	2.3	311.096	0
6540466	Carumonam	D07625		C12H14N6O10S2	C1=C(N=C(S1)N)C(=NOCC(=O)O)C(=O)NC2C(N(C2=O)S(=O)(=O)O)COC(=O)N	UIMOJFJSJSIGLV-JNHMLNOCSA-N	No	-1.4	466.021	0
8438	PIPERONAL	C10812	HMDB0032612	C8H6O3	C1OC2=C(O1)C=C(C=C2)C=O	SATCULPHIDQDRE-UHFFFAOYSA-N	No	1.1	150.032	0
13879490	silvinite			Cl2KNa	[Na+].[Cl-].[Cl-].[K+]	BUKHSQBUKZIMLB-UHFFFAOYSA-L	Yes	NA	131.891	0
16417	Cyproteron			C22H27ClO3	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O	DUSHUSLJJMDGTE-LXMMIWJPSA-N	No	3.1	374.165	0
6172	GALLAMINE TRIETHIODIDE	D02292		C30H60I3N3O3	CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC.[I-].[I-].[I-]	REEUVFCVXKWOFE-UHFFFAOYSA-K	Yes	NA	891.177	0
101568335	SNARF			C26H20NO4+	C[NH+](C)C1=CC2=C(C=C1)C(=C3C=CC4=CC(=O)C=CC4=C3O2)C5=CC=CC=C5C(=O)O	ZEKFAZQMEKIOGQ-UHFFFAOYSA-O	No	3.3	410.139	1
440552	beta-GalNAc	C05021	HMDB0000853	C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-JAJWTYFOSA-N	No	-1.7	221.09	0
439418	(R)-5-Diphosphomevalonate	C01143	HMDB0001090	C6H14O10P2	CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O	SIGQQUBJQXSAMW-ZCFIWIBFSA-N	No	-3.2	308.006	0
16218782	6850-28-8			C6H15NO5	CC(=O)O.C(C(CO)(CO)N)O	PIEPQKCYPFFYMG-UHFFFAOYSA-N	Yes	NA	181.095	0
31386	Diphenyl sulfone			C12H10O2S	C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2	KZTYYGOKRVBIMI-UHFFFAOYSA-N	No	2.4	218.04	0
62365	Isobutyl chloroformate			C5H9ClO2	CC(C)COC(=O)Cl	YOETUEMZNOLGDB-UHFFFAOYSA-N	No	2.8	136.029	0
119487	3,3'-Dipropylthiadicarbocyanine iodide			C25H27IN2S2	CCCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CCC.[I-]	GDEURKKLNUGTDA-UHFFFAOYSA-M	Yes	NA	546.066	0
71335	Danofloxacin	D07774		C19H20FN3O3	CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F	QMLVECGLEOSESV-RYUDHWBXSA-N	No	-0.3	357.149	0
443408	Diprenorphine	"C11794;D07863"		C26H35NO4	CC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O	OIJXLIIMXHRJJH-KNLIIKEYSA-N	No	3.6	425.257	0
66960	109-54-6			C5H12ClN	CN(C)CCCCl	NYYRRBOMNHUCLB-UHFFFAOYSA-N	No	1.2	121.066	0
47811	pergolide	"C07425;D08339"	HMDB0015317	C19H26N2S	CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC	YEHCICAEULNIGD-MZMPZRCHSA-N	No	4.2	314.182	0
275196	noscapine	"C09592;D01036"	HMDB0033439	C22H23NO7	CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3	AKNNEGZIBPJZJG-MSOLQXFVSA-N	No	2.7	413.147	0
5281727	Pterostilbene	C10287	HMDB0130987	C16H16O3	COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC	VLEUZFDZJKSGMX-ONEGZZNKSA-N	No	3.8	256.11	0
134369	carpusin			C16H14O6	COC1=C2C(=CC(=C1)O)OC(C2=O)(CC3=CC=C(C=C3)O)O	IQTGAKWQIFFPQX-UHFFFAOYSA-N	No	2	302.079	0
133775	Pterosupin			C21H24O10	C1=CC(=CC=C1C(CC(=O)C2=C(C(=C(C=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)O)O	PXLWOFBAEVGBOA-VSTWLLMASA-N	No	-0.6	436.137	0
78373	N,N-Dimethylformamide dimethyl acetal			C5H13NO2	CN(C)C(OC)OC	ZSXGLVDWWRXATF-UHFFFAOYSA-N	No	0.2	119.095	0
907504	(-)-huperzine A			C15H18N2O	CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3	ZRJBHWIHUMBLCN-SEQYCRGISA-N	No	0	242.142	0
7002	1-METHYLNAPHTHALENE	C14082	HMDB0032860	C11H10	CC1=CC=CC2=CC=CC=C12	QPUYECUOLPXSFR-UHFFFAOYSA-N	No	3.9	142.078	0
9576239	Desacetylcefotaxime		HMDB0041868	C14H15N5O6S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CO)C(=O)O	FHYWAOQGXIZAAF-GHXIOONMSA-N	No	-1.9	413.046	0
9822946	ML-1035			C16H27Cl2N3O3S	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCCS(=O)C)N)Cl.Cl	KDAXHUZRHLYZML-UHFFFAOYSA-N	Yes	NA	411.115	0
159591	RS 2135			C18H21ClN2O2	C1CC2CC(=O)N3C4=C(C5=C3C2C(C1)C(C5)N)C(=CC=C4)O.Cl	MTSROZWZVOQAQW-PECACPRSSA-N	Yes	NA	332.129	0
42884	LORCAINIDE	D08020	HMDB0041918	C22H27ClN2O	CC(C)N1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)CC3=CC=CC=C3	XHOJAWVAWFHGHL-UHFFFAOYSA-N	No	4.6	370.181	0
3081092	115749-98-9			C20H27N3O2	CCN(CC)CCNC1C2=C(COC3=C1C=C(C=C3)OC)N=CC=C2	LHJPLYUWEHXOOU-UHFFFAOYSA-N	No	2.2	341.21	0
122188	Nifekalant hydrochloride	D01856		C19H28ClN5O5	CN1C(=CC(=O)N(C1=O)C)NCCN(CCCC2=CC=C(C=C2)[N+](=O)[O-])CCO.Cl	YPVGGQKNWAKOPX-UHFFFAOYSA-N	Yes	NA	441.178	0
44135647	Mestaline			C20H32O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4(C)O)C	WYZDXEKUWRCKOB-SCWDVOOWSA-N	No	3.8	304.24	0
13514	1,1,1-TRICHLOROACETONE			C3H3Cl3O	CC(=O)C(Cl)(Cl)Cl	SMZHKGXSEAGRTI-UHFFFAOYSA-N	No	1.8	159.925	0
129821127	zinc urea			CH2NOZn-	[C-](=O)N.[Zn]	JVAFGXTVHBHCAT-UHFFFAOYSA-N	Yes	NA	107.943	-1
6917894	Dalargin			C35H51N9O8	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	GDPHPXYFLPDZGH-XBTMSFKCSA-N	No	-2.5	725.386	0
30154	Copper(II) hydroxide			CuH4O2	O.O.[Cu]	AEJIMXVJZFYIHN-UHFFFAOYSA-N	Yes	NA	98.951	0
92150	1189-11-3	C05945		C6H15N4O5P	C(CC(C(=O)O)N)CN=C(N)NP(=O)(O)O	CCTIOCVIZPCTGO-BYPYZUCNSA-N	No	-5.4	254.078	0
93585	Oligomycin B			C45H72O12	CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	QPRQJOHKNJIMGN-HFCHTRRZSA-N	No	6.1	804.502	0
540288	Parthenium			C15H20O3	CC1CC2C(CC=C1CCC(=O)C)C(=C)C(=O)O2	AVFIYMSJDDGDBQ-UHFFFAOYSA-N	No	1.9	248.141	0
10499	Hymenin			C15H18O4	CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C	LLQCRTZROWMVOL-DYDIJXKYSA-N	No	1.3	262.121	0
126049	18-Hydroxycortisone			C21H28O6	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)CO	FPYGQPQXGSIDSF-RBWSHPMZSA-N	No	0.2	376.189	0
5284645	alpha-Zearalenol	C14750	HMDB0041824	C18H24O5	CC1CCCC(CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O)O	FPQFYIAXQDXNOR-QDKLYSGJSA-N	No	4	320.162	0
119553	Cgs-12970			C22H26N2O2	CC1=C(N(C2=CC=CC=C12)CCCCCCCC(=O)O)C3=CN=CC=C3	CVVKIXNPXDBREE-UHFFFAOYSA-N	No	4.5	350.199	0
9831416	DHA ethyl ester	C16185		C24H36O2	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC	ITNKVODZACVXDS-YNUSHXQLSA-N	No	6.9	356.272	0
65755	Ceftezole	D07656		C13H12N8O4S3	C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4	DZMVCVMFETWNIU-LDYMZIIASA-N	No	-0.7	440.014	0
8843	Citral			C10H16O	CC(=CCCC(=CC=O)C)C	WTEVQBCEXWBHNA-UHFFFAOYSA-N	No	3	152.12	0
638011	Citral	"C01499;C15604"	"HMDB0035078;HMDB0035092"	C10H16O	CC(=CCCC(=CC=O)C)C	WTEVQBCEXWBHNA-JXMROGBWSA-N	No	3	152.12	0
3082490	Dopamine glucuronide		HMDB0010329	C14H19NO8	C1=CC(=C(C=C1CCN)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	CQASRCDNLNMIJY-BYNIDDHOSA-N	No	-3.3	329.111	0
93328	3',5'-Diiodothyronine			C15H13I2NO4	C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC(=C(C(=C2)I)O)I	LROTZSUGDZPWDN-UHFFFAOYSA-N	No	1.1	524.893	0
122056	3'-monoiodothyronine			C15H14INO4	C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC(=C(C=C2)O)I	RUIUIJSMLKJUDC-ZDUSSCGKSA-N	No	0.4	398.997	0
6237	BENZIODARONE	D01833		C17H12I2O3	CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)O)I	CZCHIEJNWPNBDE-UHFFFAOYSA-N	No	5.6	517.888	0
131176	Mag-fura-2-AM			C30H30N2O19	CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=C(C=C2C=C(OC2=C1)C3=NC=C(O3)C(=O)OCOC(=O)C)OCC(=O)OCOC(=O)C	PCDUVTXECKTHBH-UHFFFAOYSA-N	No	2.4	722.144	0
45038867	Desisopropyl Disopyramide Oxalate			C20H25N3O5	CC(C)NCCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N.C(=O)(C(=O)O)O	VZVCIBBRKTYOOA-UHFFFAOYSA-N	Yes	NA	387.179	0
7861	Methyl vinyl ether			C3H6O	COC=C	XJRBAMWJDBPFIM-UHFFFAOYSA-N	No	0.8	58.042	0
78976	Perfluoro-2-butyltetrahydrofuran			C8F16O	C1(C(C(OC1(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F	FYJQJMIEZVMYSD-UHFFFAOYSA-N	No	5.4	415.969	0
79102	Vinyltrimethylsilane			C5H12Si	C[Si](C)(C)C=C	GCSJLQSCSDMKTP-UHFFFAOYSA-N	No	NA	100.071	0
70435	Trimethylsilane			C3H10Si	C[SiH](C)C	PQDJYEQOELDLCP-UHFFFAOYSA-N	No	NA	74.055	0
6449895	Spurr			C30H48O9	CC(C)CC(C)C=CCC1CC(=O)OC1=O.C1CC2C(O2)CC1C3CO3.C1C(O1)COCCCOCC2CO2	CUFHWWIFIWXLDN-SFKRKKMESA-N	Yes	NA	552.33	0
5363269	Ethyl oleate	D04090		C20H38O2	CCCCCCCCC=CCCCCCCCC(=O)OCC	LVGKNOAMLMIIKO-QXMHVHEDSA-N	No	8	310.287	0
112500425	Bti 2286E			C11H10N2O2S	CS(=O)C1=CC=C(C=C1)C=CC2=NOC=N2	RHBQOSWVEPFPPC-RRGWEWPQSA-N	No	1.6	234.046	0
6451463	1,2,4-Oxadiazole			C2H2N2O	C1=NOC=N1	BBVIDBNAYOIXOE-UHFFFAOYSA-N	No	0.1	70.017	0
11970413	24664-14-0			C11H10N2O3S	CS(=O)(=O)C1=CC=C(C=C1)C=CC2=NOC=N2	IYACHGURRCRVBZ-QPJJXVBHSA-N	No	1.7	250.041	0
102446682	Acaciaside			C47H74O18	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C	PPKDVDLTIXVLHW-XWZOUJQYSA-N	No	0.5	926.488	0
102094666	Acaciaside A			C80H128O39	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C34CC(C(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)C)(C)C)OC(=O)C(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)C)OC1C(C(C(CO1)O)O)O)O)O)O)O)O	NQFDXSJMRYGDAA-DWEOZTDRSA-N	No	-4.1	1712.803	0
102094667	Acaciaside B			C85H136O43	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C34CC(C(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)C)(C)C)OC(=O)C(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)C)OC1C(C(C(CO1)O)O)O)O)O)O)O)O	JDBRROFHWPVSFD-OWMANMSFSA-N	No	-5.6	1844.846	0
637566	GERANIOL	C01500	HMDB0035155	C10H18O	CC(=CCCC(=CCO)C)C	GLZPCOQZEFWAFX-JXMROGBWSA-N	No	2.9	154.136	0
2723605	Neotetrazolium chloride			C38H28Cl2N8	C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)C4=CC=C(C=C4)[N+]5=NC(=NN5C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8.[Cl-].[Cl-]	WYFYSTBFFDOVJW-UHFFFAOYSA-L	Yes	NA	666.181	0
56841985	Gluma			C11H18O5	CC(=C)C(=O)OCCO.C(CC=O)CC=O	JXCDTORYGUGXIJ-UHFFFAOYSA-N	Yes	NA	230.115	0
3033957	Silidianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-FAWCACSYSA-N	No	0.8	482.121	0
3085830	Isosilybin		HMDB0033322	C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	FDQAOULAVFHKBX-UHFFFAOYSA-N	No	2.4	482.121	0
4942	Propiverine	"C07852;D08441"	HMDB0041999	C23H29NO3	CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C	QPCVHQBVMYCJOM-UHFFFAOYSA-N	No	4.7	367.215	0
159673	Cerium phosphate			CeO4P	[O-]P(=O)([O-])[O-].[Ce+3]	TYAVIWGEVOBWDZ-UHFFFAOYSA-K	Yes	NA	234.859	0
66124	Methamphetamine hydrochloride	D02242		C10H16ClN	CC(CC1=CC=CC=C1)NC.Cl	TWXDDNPPQUTEOV-FVGYRXGTSA-N	Yes	NA	185.097	0
71766	Mitozolomide			C7H7ClN6O2	C1=NC(=C2N1C(=O)N(N=N2)CCCl)C(=O)N	QXYYYPFGTSJXNS-UHFFFAOYSA-N	No	-0.5	242.032	0
31277	Thiodiglycolic acid	C14872	HMDB0042032	C4H6O4S	C(C(=O)O)SCC(=O)O	UVZICZIVKIMRNE-UHFFFAOYSA-N	No	0.1	149.999	0
55191	Gepirone			C19H29N5O2	CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C	QOIGKGMMAGJZNZ-UHFFFAOYSA-N	No	1.8	359.232	0
66051	Performic acid			CH2O3	C(=O)OO	SCKXCAADGDQQCS-UHFFFAOYSA-N	No	-0.4	62	0
4369442	PHOSPHATIDYL ETHANOL			C37H69O8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCC	ABDVMXLJKAKVKI-DATDAJMQSA-N	No	12.2	672.473	0
9882882	Nicotianamine	C05324		C12H21N3O6	C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N	KRGPXXHMOXVMMM-CIUDSAMLSA-N	No	-8.2	303.143	0
11339	DOCUSATE	C07874	HMDB0032386	C20H38O7S	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O	HNSDLXPSAYFUHK-UHFFFAOYSA-N	No	5.1	422.234	0
34750	dimethylsuberimidate			C10H20N2O2	COC(=N)CCCCCCC(=N)OC	FRTGEIHSCHXMTI-UHFFFAOYSA-N	No	1.8	200.152	0
189896	148473-16-9			C15H11ClN2OS	C1=CC=C(C=C1)SC2=C(NC3=C2C=C(C=C3)Cl)C(=O)N	SEAXPFZOFZLHLQ-UHFFFAOYSA-N	No	4	302.028	0
454844	CSIC			C15H11ClN2O3S	C1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N	KHJNUJLYIHQWQI-UHFFFAOYSA-N	No	2.7	334.018	0
524508	6-Hydroxyindole			C8H7NO	C1=CC(=CC2=C1C=CN2)O	XAWPKHNOFIWWNZ-UHFFFAOYSA-N	No	2.3	133.053	0
25245749	Icosapentaenoate			C20H29O2-	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)[O-]	JAZBEHYOTPTENJ-JLNKQSITSA-M	No	6.3	301.217	-1
452548	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-QBPJDGROSA-N	No	1.2	656.156	0
2136	Amfenac	D07443		C15H13NO3	C1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)CC(=O)O)N	SOYCMDCMZDHQFP-UHFFFAOYSA-N	No	2.6	255.09	0
23665728	amfenac sodium			C15H12NNaO3	C1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)CC(=O)[O-])N.[Na+]	MJAQSCHBMPGJES-UHFFFAOYSA-M	Yes	NA	277.071	0
170983	7-benzoylindolin-2-one			C15H11NO2	C1C2=CC=CC(=C2NC1=O)C(=O)C3=CC=CC=C3	APGQYYFHBPQPTL-UHFFFAOYSA-N	No	2.1	237.079	0
14249	Dodecyltrimethylammonium bromide	C20389		C15H34BrN	CCCCCCCCCCCC[N+](C)(C)C.[Br-]	XJWSAJYUBXQQDR-UHFFFAOYSA-M	Yes	NA	307.187	0
204053	Oxamisole			C15H20N2O2	COC1(CCCN2C1=NC(C2)C3=CC=CC=C3)OC	DWIKEPVFPTUJQU-UHFFFAOYSA-N	No	1.3	260.152	0
64993	HEPT			C14H16N2O4S	CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2	HDMHBHNRWDNNCD-UHFFFAOYSA-N	No	1.1	308.083	0
6500	TABUN			C5H11N2O2P	CCOP(=O)(C#N)N(C)C	PJVJTCIRVMBVIA-UHFFFAOYSA-N	No	0.1	162.056	0
126741	L 012			C13H9ClN4O2	C1=CC=C(C=C1)C2=C(C3=C(C(=O)NNC3=O)C(=N2)Cl)N	ABEDICJFYSFCHB-UHFFFAOYSA-N	No	1.9	288.041	0
194	P(1),P(4)-bis(5'-adenosyl) tetraphosphate		HMDB0006502	C20H28N10O19P4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	YOAHKNVSNCMZGQ-UHFFFAOYSA-N	No	-8.3	836.048	0
5496455	Tyr-Ala			C12H16N2O4	CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	NLKUJNGEGZDXGO-XVKPBYJWSA-N	No	-3.1	252.111	0
5282948	alpha-artemisic acid			C18H32O3	CCCCCC(C=CC=CCCCCCCCC(=O)O)O	HNICUWMFWZBIFP-KDFHGORWSA-N	No	5.3	296.235	0
56949517	GSK2636771			C22H22F3N3O3	CC1=C(C=CC=C1C(F)(F)F)CN2C(=NC3=C2C=C(C=C3C(=O)O)N4CCOCC4)C	XTKLTGBKIDQGQL-UHFFFAOYSA-N	No	4	433.161	0
8203	METHYL LINOLEATE			C19H34O2	CCCCCC=CCC=CCCCCCCCC(=O)OC	WTTJVINHCBCLGX-UHFFFAOYSA-N	No	6.9	294.256	0
46717	IN 275			C16H24Br2N2	CC1=CC2=CC=CC=C2C=[N+]1CCC[N+](C)(C)C.[Br-].[Br-]	KBTQRBOMLCMWMB-UHFFFAOYSA-L	Yes	NA	404.029	0
182602	AL 1965			C18H23Cl2N3O3	C1CN(CCC12OCCO2)CCN3CCN(C3=O)C4=CC(=CC(=C4)Cl)Cl	MMTXDKNRPSSVDS-UHFFFAOYSA-N	No	2.3	399.112	0
195623	ES-8891			C42H60N6O6S	CCCCCCNC(=O)CC(C(CC1CCCCC1)NC(=O)C(CC2=CSC=N2)NC(=O)C(CC3=CC=CC4=CC=CC=C43)NC(=O)CN5CCOCC5)O	SYPWPWUSXPWLKW-ZQWQDMLBSA-N	No	6.4	776.43	0
122288	glucitollysine			C12H26N2O7	C(CCNCC(C(C(C(CO)O)O)O)O)CC(C(=O)O)N	JNFQXAUVKUQSKQ-FBDQPXRJSA-N	No	-5.9	310.174	0
9648	DEXTROMORAMIDE			C25H32N2O2	CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4	INUNXTSAACVKJS-UHFFFAOYSA-N	No	3.8	392.246	0
51051622	Methyl-b-cyclodextrin			C54H94O35	COC1C(C2C(OC1OC3C(OC(C(C3OC)OC)OC4C(OC(C(C4OC)OC)OC5C(OC(C(C5OC)OC)OC6C(OC(C(C6OC)OC)OC7C(OC(C(C7OC)OC)OC8C(OC(O2)C(C8O)OC)CO)CO)CO)CO)CO)CO)CO)O	YZOUYRAONFXZSI-SBHWVFSVSA-N	No	-8.6	1302.558	0
197593	Umf-058			C17H17N3O3	COC(C1=CC=CC=C1)C2=CC3=C(C=C2)N=C(N3)NC(=O)OC	RPVFSNFGYQGGPV-UHFFFAOYSA-N	No	2.9	311.127	0
21924627	Sodium Dioctylsulphosuccinate			C20H36Na2O7S	CCCCCCCCC(CCCCCCCC)(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Na+].[Na+]	YHAIUSTWZPMYGG-UHFFFAOYSA-L	Yes	NA	466.198	0
24648	SULFURYL CHLORIDE			Cl2O2S	O=S(=O)(Cl)Cl	YBBRCQOCSYXUOC-UHFFFAOYSA-N	No	1.2	133.9	0
10377	OLIVETOL			C11H16O2	CCCCCC1=CC(=CC(=C1)O)O	IRMPFYJSHJGOPE-UHFFFAOYSA-N	No	3.6	180.115	0
8749	N,N-Dimethyl-4-nitrosoaniline	C19680		C8H10N2O	CN(C)C1=CC=C(C=C1)N=O	CMEWLCATCRTSGF-UHFFFAOYSA-N	No	1.8	150.079	0
4368136	chondroitin 4'-sulfate		HMDB0000652	C14H23NO15S	CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	AVJBPWGFOQAPRH-UHFFFAOYSA-N	No	-4.9	477.079	0
3034078	1470-61-7			C5H10AgNS2	CCN(CC)C(=S)[S-].[Ag+]	NSVHDIYWJVLAGH-UHFFFAOYSA-M	Yes	NA	254.931	0
65331	Gonadorelin hydrochloride			C55H76ClN17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.Cl	UPRWQSQENCASAD-UHFFFAOYSA-N	Yes	NA	1217.55	0
2750	ciglitazone	D03493		C18H23NO3S	CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	YZFWTZACSRHJQD-UHFFFAOYSA-N	No	4.8	333.14	0
2723710	333338-18-4			C6H16NNa2O12P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+]	KAKKHKRHCKCAGH-UHFFFAOYSA-L	Yes	NA	371.021	0
8030	THIOPHENE		HMDB0029718	C4H4S	C1=CSC=C1	YTPLMLYBLZKORZ-UHFFFAOYSA-N	No	1.8	84.003	0
37262	A 310			C9H10N2O2	CC1NC(=O)C2=C(O1)C=CC(=C2)N	HYPRMQUEBGSBOD-UHFFFAOYSA-N	No	0.8	178.074	0
127535	Iodipamide ethyl ester			C24H22I6N2O6	CCOC(=O)C1=C(C(=C(C=C1I)I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)OCC)I)I)I	HBWRDJPOMZHLRU-UHFFFAOYSA-N	No	6.9	1195.575	0
24798682	1-Radyl-2-acyl-sn-glycero-3-phosphocholine		HMDB0062192	C9H21NO7P+	C[N+](C)(C)CCOP(=O)(O)OCC(CO)OC=O	WOBXACRJIURDTO-SECBINFHSA-O	No	-1.7	286.106	1
131925	MK-287			C25H34O9S	CCCOC1=C(C=C(C=C1S(=O)(=O)CCO)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC	WXIDMVGKJBAEFP-OALUTQOASA-N	No	2.9	510.192	0
178717	UNII-POS65PYU0X			C25H34O9S	CCCOC1=C(C=C(C=C1S(=O)(=O)CCO)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC	WXIDMVGKJBAEFP-RTBURBONSA-N	No	2.9	510.192	0
10953	delta-Valerolactone	C02240		C5H8O2	C1CCOC(=O)C1	OZJPLYNZGCXSJM-UHFFFAOYSA-N	No	-0.3	100.052	0
181201	Phenyl, 4-amino-			C6H6N	C1=CC(=CC=[C]1)N	UKJLNMAFNRKWGR-UHFFFAOYSA-N	No	0.9	92.05	0
456214	purvalanol A			C19H25ClN6O	CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=CC=C3)Cl)N=CN2C(C)C	PMXCMJLOPOFPBT-HNNXBMFYSA-N	No	4.3	388.178	0
5483640	Semidehydroascorbic acid	C01041		C6H7O6	C(C(C1C(=O)C(=C(O1)[O])O)O)O	LHFJOBMTAJJOTB-JLAZNSOCSA-N	No	-1.8	175.024	0
53477799	o,o'-dityrosine		HMDB0006045	C18H20N2O6	C1=CC(=C(C=C1CC(C(=O)O)N)O)C2=C(C=C(C=C2)CC(C(=O)O)N)O	FHOZGLMQYMAREG-UHFFFAOYSA-N	No	-3.8	360.132	0
101008163	Tyrosyl radical			C9H10NO3	C1=CC(=CC=C1C[C](C(=O)O)N)O	DRDIHECAKCIPTD-UHFFFAOYSA-N	No	-2.3	180.066	0
133842	Retrothiorphan			C12H15NO3S	C1=CC=C(C=C1)CC(CS)NC(=O)CC(=O)O	REPVVNYZORKKPQ-UHFFFAOYSA-N	No	1.5	253.077	0
62640	ZINC SULFATE HEPTAHYDRATE	D01081		H14O11SZn	O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Zn+2]	RZLVQBNCHSJZPX-UHFFFAOYSA-L	Yes	NA	285.955	0
65781	Ecabet	D07885	HMDB0015613	C20H28O5S	CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)S(=O)(=O)O	IWCWQNVIUXZOMJ-MISYRCLQSA-N	No	4.3	380.166	0
23663982	ecabet sodium			C20H27NaO5S	CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)S(=O)(=O)[O-].[Na+]	RCVIHORGZULVTN-YGJXXQMASA-M	Yes	NA	402.148	0
18208	4-Nitroimidazole			C3H3N3O2	C1=C(NC=N1)[N+](=O)[O-]	VYDWQPKRHOGLPA-UHFFFAOYSA-N	No	0	113.023	0
131676391	Asialo-GM1			C62H114N2O23	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	VELGMVLNORPMAO-LLUSKISNSA-N	No	6.5	1254.781	0
6437068	2-Propyl-2-pentenoic acid	C16653	HMDB0013902	C8H14O2	CCCC(=CCC)C(=O)O	ZKNJEOBYOLUGKJ-FNORWQNLSA-N	No	2.4	142.099	0
15522	cyclohexane-1,2-dicarboxylic acid			C8H12O4	C1CCC(C(C1)C(=O)O)C(=O)O	QSAWQNUELGIYBC-UHFFFAOYSA-N	No	0.9	172.074	0
127789	Pt-Pentamidine complex			C19H24Cl2N4O2Pt	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.[Cl-].[Cl-].[Pt+2]	CDEKVYHCRKFQLO-UHFFFAOYSA-L	Yes	NA	605.092	0
5472495	Sulindac sulfone		HMDB0060620	C20H17FO4S	CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O	MVGSNCBCUWPVDA-MFOYZWKCSA-N	No	3.5	372.083	0
6420043	Quipazine dimaleate			C21H23N3O8	C1CN(CCN1)C2=NC3=CC=CC=C3C=C2.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	VAOSOCRJSSWBEQ-SPIKMXEPSA-N	Yes	NA	445.149	0
1981	acemetacin	D01582		C21H18ClNO6	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O	FSQKKOOTNAMONP-UHFFFAOYSA-N	No	4.2	415.082	0
3916	Levopromazine			C19H24N2OS	CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	VRQVVMDWGGWHTJ-UHFFFAOYSA-N	No	4.7	328.161	0
136430	N,N'-Diphenylmethylenediamine			C13H14N2	C1=CC=C(C=C1)NCNC2=CC=CC=C2	OHQOKJPHNPUMLN-UHFFFAOYSA-N	No	3.7	198.116	0
87446	1H-1,2,3-benzotriazol-4-amine			C6H6N4	C1=CC2=NNN=C2C(=C1)N	ZDWPBMJZDNXTPG-UHFFFAOYSA-N	No	0.3	134.059	0
4793	phosalone	C11028	HMDB0041985	C12H15ClNO4PS2	CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O	IOUNQDKNJZEDEP-UHFFFAOYSA-N	No	4.4	366.987	0
9274	Diethyl dithiophosphate		HMDB0061736	C4H11O2PS2	CCOP(=S)(OCC)S	IRDLUHRVLVEUHA-UHFFFAOYSA-N	No	2.4	185.994	0
5166299	diethylphosphate			C4H10O4P-	CCOP(=O)([O-])OCC	UCQFCFPECQILOL-UHFFFAOYSA-M	No	-0.2	153.032	-1
198717	Eptastigmine tartrate			C25H39N3O8	CCCCCCCNC(=O)OC1=CC2=C(C=C1)N(C3C2(CCN3C)C)C.C(C(C(=O)O)O)(C(=O)O)O	KSVOUNWEPRJFHX-BNBZVHDBSA-N	Yes	NA	509.274	0
184124	HMPAD			C7H18NO2PS	CCCCCCOP(=O)(N)SC	ZMRRARNEUWGVIZ-UHFFFAOYSA-N	No	1.5	211.08	0
4246	Crotaline		HMDB0034363	C16H23NO6	CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O	QVCMHGGNRFRMAD-UHFFFAOYSA-N	No	-0.7	325.153	0
169893	Kalimate			C8H7CaO3S+	C=CC1=CC=CC=C1S(=O)(=O)[O-].[Ca+2]	IJBYVKWTVVYTPL-UHFFFAOYSA-M	Yes	NA	222.974	1
91488	fluocinolone	C07006		C21H26F2O6	CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CC(C4=CC(=O)C=CC43C)F)F)O	UUOUOERPONYGOS-CLCRDYEYSA-N	No	1.1	412.17	0
6215	FLUOCINOLONE ACETONIDE	D01825	HMDB0014729	C24H30F2O6	CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C	FEBLZLNTKCEFIT-VSXGLTOVSA-N	No	2.5	452.201	0
162955	Tixocortol	D08610		C21H30O4S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CS)O)C)O	YWDBSCORAARPPF-VWUMJDOOSA-N	No	2	378.186	0
108051	2-Hydroxyimipramine		HMDB0060952	C19H24N2O	CN(C)CCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O	ROTCPJFWLNDKHU-UHFFFAOYSA-N	No	4.4	296.189	0
65589	Imipramine N-oxide	D07334		C19H24N2O	C[N+](C)(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)[O-]	QZIQORUGXBPDSU-UHFFFAOYSA-N	No	4.8	296.189	0
131696	UNII-3KF8M81W01			C23H21FNNa2O5P	CC(C)C1=C(N(C2=CC=CC=C21)C3=CC=C(C=C3)F)C#CP(=O)(CC(CC(=O)[O-])O)[O-].[Na+].[Na+]	FXHKSTYWSZZOBF-NTEVMMBTSA-L	Yes	NA	487.094	0
159482	1,2-Dipalmitoylphosphatidylfluorouridine			C44H78FN2O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)OC(=O)CCCCCCCCCCCCCCC	MLDDIEKWKISTIH-WOHQXHJXSA-N	No	11.4	892.523	0
6443677	1,2-Papf			C48H78FN2O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	INKABUQUWVYDLO-KUKVZOPTSA-N	No	10.6	940.523	0
81183	6,7-Dihydro-5H-dibenz[c,e]azepine			C14H13N	C1C2=CC=CC=C2C3=CC=CC=C3CN1	FHYFQRCUSZETDW-UHFFFAOYSA-N	No	2.5	195.105	0
6451476	1H-Azepine			C6H7N	C1=CC=CNC=C1	XYOVOXDWRFGKEX-UHFFFAOYSA-N	No	1.7	93.058	0
46245309	2-Aminophenoxazin-3-one-8-aldehyde			C13H8N2O3	C1=CC2=C(C=C1C=O)N=C3C=C(C(=O)C=C3O2)N	VMTCEWVUYUBGJL-UHFFFAOYSA-N	No	0.5	240.053	0
7854	PROPIONITRILE			C3H5N	CCC#N	FVSKHRXBFJPNKK-UHFFFAOYSA-N	No	0.2	55.042	0
5999	Streptomycinum			C21H39N7O12	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O	UCSJYZPVAKXKNQ-APUVXCOVSA-N	No	-8	581.266	0
130315	Aphidicolin glycinate			C22H38ClNO5	CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(COC(=O)CN)O)(C)CO)O.Cl	SGPJMFVJKNVPLI-CJXLBUIWSA-N	Yes	NA	431.244	0
21670947	3-Ketoaphidicolin			C20H32O4	CC12CCC(=O)C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO	PCKFULMONJBMIR-OMAJZLRHSA-N	No	2.2	336.23	0
118987279	18-Nor-3-ketoaphidicolin			C19H30O3	CC1C2CCC3CC4CC3(C2(CCC1=O)C)CCC4(CO)O	UKNWQIREDRCBQI-WEYWOMDKSA-N	No	2.5	306.219	0
15565709	REMOXIPRIDE HYDROCHLORIDE			C16H24BrClN2O3	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)OC.Cl	WCPXLMIPGMFZMY-MERQFXBCSA-N	Yes	NA	406.066	0
24497	CALCIUM SULFATE	"C13194;D09201"		CaO4S	[O-]S(=O)(=O)[O-].[Ca+2]	OSGAYBCDTDRGGQ-UHFFFAOYSA-L	Yes	NA	135.914	0
65962	Melarsomine	D08168		C13H21AsN8S2	C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As](SCCN)SCCN	MGEOLZFMLHYCFZ-UHFFFAOYSA-N	No	NA	428.055	0
10749	Thiacetarsamide			C11H12AsNO5S2	C1=CC(=CC=C1C(=O)N)[As](SCC(=O)O)SCC(=O)O	YBQWEUNEYYXYOI-UHFFFAOYSA-N	No	NA	376.937	0
23710500	Inactin			C10H15N2NaO2S	CCC(C)C1(C(=O)NC(=NC1=O)[S-])CC.[Na+]	SLZHLQUFNFXTHB-UHFFFAOYSA-M	Yes	NA	250.075	0
11954381	Saralasin acetate	D04126		C44H71N13O13	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC.CC(=O)O.O	YBZYNINTWCLDQA-UHKVWXOHSA-N	Yes	NA	989.529	0
217038	LT 100			C14H26Cl2N4O2S	CCN(CC)S(=O)(=O)C1=C(N=CC=C1)N2CCN(CC2)C.Cl.Cl	KQLXTPMPSYMQJZ-UHFFFAOYSA-N	Yes	NA	384.115	0
61833	Calcium magnesium dicarbonate			C2CaMgO6	C(=O)([O-])[O-].C(=O)([O-])[O-].[Mg+2].[Ca+2]	HHSPVTKDOHQBKF-UHFFFAOYSA-J	Yes	NA	183.917	0
516875	POTASSIUM PERMANGANATE	D02053		KMnO4	[O-][Mn](=O)(=O)=O.[K+]	VZJVWSHVAAUDKD-UHFFFAOYSA-N	Yes	NA	157.881	0
8095	2-Ethoxyethyl acetate			C6H12O3	CCOCCOC(=O)C	SVONRAPFKPVNKG-UHFFFAOYSA-N	No	0.3	132.079	0
87184527	sodium potassium citrate			C6H6KNaO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Na+].[K+]	YPSNMKHPDJVGEX-UHFFFAOYSA-L	Yes	NA	251.965	0
55283	itraconazole	D00350	HMDB0015298	C35H38Cl2N8O4	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	VHVPQPYKVGDNFY-ZPGVKDDISA-N	No	5.7	704.239	0
13745	Tetrachlorovinphos			C10H9Cl4O4P	COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl	UBCKGWBNUIFUST-UHFFFAOYSA-N	No	3.5	365.896	0
21887872	ethanol-hcl			C2H7ClO	CCO.Cl	DZGCGKFAPXFTNM-UHFFFAOYSA-N	Yes	NA	82.019	0
68864	Midaglizole			C16H17N3	C1CN=C(N1)CC(C2=CC=CC=C2)C3=CC=CC=N3	TYZQFNOLWJGHRZ-UHFFFAOYSA-N	No	1.5	251.142	0
5353565	daspei			C17H21N2+	CC[N+]1=CC=CC=C1C=CC2=CC=C(C=C2)N(C)C	VZWMLCVBIUHDKX-UHFFFAOYSA-N	No	3.7	253.17	1
21120440	Anthroylouabain			C44H52O13	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)OC(=O)C7=C8C=CC=CC8=CC9=CC=CC=C97)O	CSNRMZGUGASWCS-XLAOFTCCSA-N	No	3	788.341	0
71144	Pafenolol			C18H31N3O3	CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)NC(C)C)O	PKWZWSXSCKVUJB-UHFFFAOYSA-N	No	2	337.237	0
3036289	U50488	C11796		C19H26Cl2N2O	CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	VQLPLYSROCPWFF-QZTJIDSGSA-N	No	4.4	368.142	0
3162	doxylamine	D07878	HMDB0001936	C17H22N2O	CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C	HCFDWZZGGLSKEP-UHFFFAOYSA-N	No	2.5	270.173	0
11224	Doxylamine succinate	"D02327;C19414"		C21H28N2O5	CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O	KBAUFVUYFNWQFM-UHFFFAOYSA-N	Yes	NA	388.2	0
108160	Neosurugatoxin			C30H34BrN5O15	CC1(C2=NC3=C(NCC2C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6OC7C(C(C(CO7)O)O)O)O)O)O)O)NC(=O)NC3=O)O	BQGIDCZWFREXJV-IFKJOSTCSA-N	No	-5.6	783.123	0
18340	MIDODRINE HYDROCHLORIDE	D01307		C12H19ClN2O4	COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O.Cl	MGCQZNBCJBRZDT-UHFFFAOYSA-N	Yes	NA	290.103	0
43260	3600-87-1	C21521	HMDB0060558	C10H15NO3	COC1=CC(=C(C=C1)OC)C(CN)O	VFRCNXKYZVQYLX-UHFFFAOYSA-N	No	0.1	197.105	0
9701	Oxilofrin			C10H15NO2	CC(C(C1=CC=C(C=C1)O)O)NC	OXFGTKPPFSCSMA-UHFFFAOYSA-N	No	0.6	181.11	0
54675768	coumermycin a1	"C05073;D02333"		C55H59N5O20	CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	WTIJXIZOODAMJT-DHFGXMAYSA-N	No	4.6	1109.375	0
123941	Senazodan hydrochloride			C15H15ClN4O	C1CC(=O)NN=C1C2=CC=C(C=C2)NC3=CC=NC=C3.Cl	NYQCKFLLTCINSJ-UHFFFAOYSA-N	Yes	NA	302.093	0
55918	IMAZODAN			C13H12N4O	C1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CN=C3	VXMYWVMXSWJFCV-UHFFFAOYSA-N	No	0.7	240.101	0
66068	procainamide hydrochloride	D00477		C13H22ClN3O	CCN(CC)CCNC(=O)C1=CC=C(C=C1)N.Cl	ABTXGJFUQRCPNH-UHFFFAOYSA-N	Yes	NA	271.145	0
107694	Diane			C44H53ClO6	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	RWYFURDDADFSHT-RBBHPAOJSA-N	Yes	NA	712.353	0
22316477	N-Hydroxycyanamide			CH2N2O	C(#N)NO	ROPLCSFPUPWHGJ-UHFFFAOYSA-N	No	-0.1	58.017	0
11473	NITROSOBENZENE	C06876		C6H5NO	C1=CC=C(C=C1)N=O	NLRKCXQQSUWLCH-UHFFFAOYSA-N	No	2	107.037	0
64187	1-Nitrosoadamantane			C10H15NO	C1C2CC3CC1CC(C2)(C3)N=O	NXYRRNWKCSMROR-UHFFFAOYSA-N	No	2.2	165.115	0
23272	2-Methyl-2-nitrosopropane			C4H9NO	CC(C)(C)N=O	LUQZKEZPFQRRRK-UHFFFAOYSA-N	No	0.5	87.068	0
11485	2-Chloroacetanilide			C8H8ClNO	C1=CC=C(C=C1)NC(=O)CCl	VONWPEXRCLHKRJ-UHFFFAOYSA-N	No	1.6	169.029	0
258030	n-chloroaniline			C6H6ClN	C1=CC=C(C=C1)NCl	KUDPGZONDFORKU-UHFFFAOYSA-N	No	2	127.019	0
3209	124020-07-1			C20H30O2	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O	JAZBEHYOTPTENJ-UHFFFAOYSA-N	No	5.6	302.225	0
9545801	Triarachidonin		HMDB0005478	C63H98O6	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	HYVJNYYVNIYMDK-QSEXIABDSA-N	No	19.5	950.736	0
13875083	Gln-Val-Val-Ala-Gly			C20H36N6O7	CC(C)C(C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NCC(=O)O)NC(=O)C(CCC(=O)N)N	FFMYNGGNMAOFOD-APYUEPQZSA-N	No	-3.6	472.265	0
134826395	H-Met-Asn-Tyr-Ala-Leu-Lys-Gly-Gln-Gly-Arg-Thr-Leu-Tyr-Gly-Phe-COOH			C78H119N21O21S	CC(C)CC(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)N	PXOVBYBXCFRNAW-GDBJWOEXSA-N	No	-5.1	1717.861	0
9424	Berberine sulphate			C40H36N2O12S	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[O-]S(=O)(=O)[O-]	OJVABJMSSDUECT-UHFFFAOYSA-L	Yes	NA	768.199	0
9234	1,4-Epoxycyclohexane			C6H10O	C1CC2CCC1O2	YPWFNLSXQIGJCK-UHFFFAOYSA-N	No	1.2	98.073	0
18675856	oxabicycloheptane			C13H24O	C1CCCC(CC1)C2CCCCCO2	DYWAPFDKPAHSED-UHFFFAOYSA-N	No	4.3	196.183	0
166909	Diethylenetriaminetetraacetic acid			C12H21N3O8	C(CN(CC(=O)O)CC(=O)O)NCCN(CC(=O)O)CC(=O)O	AGMNQPKGRCRYQP-UHFFFAOYSA-N	No	-8.6	335.133	0
19784754	dimyristoylglycerol			C31H60O5	CCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCCCCCCC)O)O)O	HKJAWHYHRVVDHK-UHFFFAOYSA-N	No	10.3	512.444	0
67108	120-00-3			C17H20N2O3	CCOC1=CC(=C(C=C1N)OCC)NC(=O)C2=CC=CC=C2	CNXZLZNEIYFZGU-UHFFFAOYSA-N	No	2.8	300.147	0
80442	09/05/6268			C15H16N2O3	COC1=CC(=C(C=C1N)OC)NC(=O)C2=CC=CC=C2	DDRCIGNRLHTTIW-UHFFFAOYSA-N	No	2	272.116	0
73801	GALLOCYANINE			C15H13ClN2O5	CN(C)C1=CC2=C(C=C1)[NH+]=C3C(=CC(=O)C(=C3O2)O)C(=O)O.[Cl-]	AQSOTOUQTVJNMY-UHFFFAOYSA-N	Yes	NA	336.051	0
66830	99-21-8			C15H16N2O2	CC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2)OC)N	VENDXQNWODZJGB-UHFFFAOYSA-N	No	2.4	256.121	0
2724141	Tetrabutylammonium fluoride			C16H36FN	CCCC[N+](CCCC)(CCCC)CCCC.[F-]	FPGGTKZVZWFYPV-UHFFFAOYSA-M	Yes	NA	261.283	0
12958	DIMETHYL METHYLPHOSPHONATE			C3H9O3P	COP(=O)(C)OC	VONWDASPFIQPDY-UHFFFAOYSA-N	No	-0.7	124.029	0
6419884	Clindamycin hydrochloride			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-PTTDBYGSSA-N	Yes	NA	460.157	0
443385	Clindamycin phosphate	"C11728;D01073"		C18H34ClN2O8PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	UFUVLHLTWXBHGZ-MGZQPHGTSA-N	No	-1.2	504.146	0
16051951	Clindamycin hydrochloride	"C13684;D02132"		C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-XJQDNNTCSA-N	Yes	NA	460.157	0
3081420	Ferrocenium			C10H10Fe+	[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+3]	BOXSCYUXSBYGRD-UHFFFAOYSA-N	Yes	NA	186.013	1
130995	4'-Hydroxy Nimesulide			C13H12N2O6S	CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)O	XYHFQSKAUPPPBY-UHFFFAOYSA-N	No	2.2	324.042	0
17822	2-CHLORO-1,1,1,2-TETRAFLUOROETHANE			C2HClF4	C(C(F)(F)F)(F)Cl	BOUGCJDAQLKBQH-UHFFFAOYSA-N	No	2.4	135.97	0
6388	1-Chloro-1,1-difluoroethane			C2H3ClF2	CC(F)(F)Cl	BHNZEZWIUMJCGF-UHFFFAOYSA-N	No	2	99.989	0
9625	BROMOCHLORODIFLUOROMETHANE			CBrClF2	C(F)(F)(Cl)Br	MEXUFEQDCXZEON-UHFFFAOYSA-N	No	2.4	163.884	0
9639	Perfluorohexane	D05437		C6F14	C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F	ZJIJAJXFLBMLCK-UHFFFAOYSA-N	No	5.1	337.978	0
6408	2-Chloro-1,1,1-trifluoroethane	C19367		C2H2ClF3	C(C(F)(F)F)Cl	CYXIKYKBLDZZNW-UHFFFAOYSA-N	No	1.9	117.98	0
9664	2-Chloro-1,1-difluoroethylene			C2HClF2	C(=C(F)F)Cl	HTHNTJCVPNKCPZ-UHFFFAOYSA-N	No	1.5	97.973	0
66154	Chlorodifluoroacetic acid			C2HClF2O2	C(=O)(C(F)(F)Cl)O	OAWAZQITIZDJRB-UHFFFAOYSA-N	No	1.2	129.963	0
135574542	6,7-isoquinolinediol			C9H7NO2	C1=CN=CC2=CC(=C(C=C21)O)O	LOIDKAGDLUKYNE-UHFFFAOYSA-N	No	1.4	161.048	0
187287	Docosatetraenoic acid			C22H36O2	CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)O	FPRKGXIOSIUDSE-UHFFFAOYSA-N	No	8.9	332.272	0
10049	(-)-Borneol			C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-NQMVMOMDSA-N	No	2.7	154.136	0
16084218	diclofenac acyl glucuronide		HMDB0060915	C20H19Cl2NO8	C1=CC=C(C(=C1)CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)NC3=C(C=CC=C3Cl)Cl	JXIKYYSIYCILNG-HBWRTXEVSA-N	No	2.6	471.049	0
105039	MDEA			C12H17NO2	CCNC(C)CC1=CC2=C(C=C1)OCO2	PVXVWWANJIWJOO-UHFFFAOYSA-N	No	2.5	207.126	0
42128	2,3,4,7,8-PENTACHLORODIBENZOFURAN	C18106		C12H3Cl5O	C1=C2C3=CC(=C(C(=C3OC2=CC(=C1Cl)Cl)Cl)Cl)Cl	OGBQILNBLMPPDP-UHFFFAOYSA-N	No	6.9	339.86	0
51130	1,2,3,4,7,8-HEXACHLORODIBENZOFURAN	C18107		C12H2Cl6O	C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl	LVYBAQIVPKCOEE-UHFFFAOYSA-N	No	6.9	373.821	0
134734	Disodium sebacate			C10H16Na2O4	C(CCCCC(=O)[O-])CCCC(=O)[O-].[Na+].[Na+]	NCXUIEDQTCQZRK-UHFFFAOYSA-L	Yes	NA	246.084	0
13140652	99450-52-9			C9H9NO4	CC(=O)OC1=C(C=C(C=C1)N)C(=O)O	PNKIVCMRLDCYJE-UHFFFAOYSA-N	No	0.5	195.053	0
9576808	4-Carboxyethylphenylglyoxal-bis(N-methylthiosemicarbazone)			C15H20N6O2S2	CNC(=S)NN=CC(=NNC(=S)NC)C1=CC=C(C=C1)CCC(=O)O	ZNINVKMGYTYFBI-INXKBDOGSA-N	No	1.5	380.109	0
67827	Hexafluoroglutaric acid			C5H2F6O4	C(=O)(C(C(C(C(=O)O)(F)F)(F)F)(F)F)O	CCUWGJDGLACFQT-UHFFFAOYSA-N	No	1.4	239.986	0
123116	Dimethyl hexafluoroglutarate			C7H6F6O4	COC(=O)C(C(C(C(=O)OC)(F)F)(F)F)(F)F	PJZVBCPDYSZAJU-UHFFFAOYSA-N	No	2	268.017	0
68755	Aditoprim			C15H21N5O2	CN(C)C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC	QBQMXWZTRRWPGK-UHFFFAOYSA-N	No	1.5	303.17	0
160545	10-Hydroxyimipramine			C19H24N2O	CN(C)CCCN1C2=CC=CC=C2CC(C3=CC=CC=C31)O	ZSMIJDLRAXUDLV-UHFFFAOYSA-N	No	3.7	296.189	0
5069	Rilmazafone	D08481		C21H20Cl2N6O3	CN(C)C(=O)C1=NN(C(=N1)CNC(=O)CN)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl	KYHFRCPLIGODFH-UHFFFAOYSA-N	No	2.3	474.097	0
23705460	lithium diiodosalicylate			C7H3I2LiO3	[Li+].C1=CC(=C(C(=C1)I)OI)C(=O)[O-]	WZWIUROICCLFAB-UHFFFAOYSA-M	Yes	NA	395.833	0
54786	Viveta			C23H34O5	CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O	PAJMKGZZBBTTOY-YRIDSSQKSA-N	No	4.5	390.241	0
22604	CCRIS 1976			C18H20N4O2	CN(C)CCCNC1=C2C=CC(=CC2=NC3=CC=CC=C31)[N+](=O)[O-]	BOBCFIQLKNNHRJ-UHFFFAOYSA-N	No	3.7	324.159	0
79470	06/06/5424			C7H6N4O	C1=CC=C2C(=C1)N=C(N=[N+]2[O-])N	BBRWGJRKAHEZBG-UHFFFAOYSA-N	No	-0.1	162.054	0
68153	3(2H)-Pyridazinone			C4H4N2O	C1=CC(=O)NN=C1	AAILEWXSEQLMNI-UHFFFAOYSA-N	No	-0.7	96.032	0
71460273	Maitotoxin			C164H256Na2O68S2	CC(CCC(C(C(C)CC(C(=C)C(=CCO)C)O)O)OS(=O)(=O)[O-])C(C(C)C1C(C(C2C(O1)C(CC3(C(O2)CC4C(O3)CC5(C(O4)C(C6C(O5)CC(C(O6)C(C(CC7C(C(C8C(O7)CC9C(O8)CC1C(O9)C(C2C(O1)C(C(C(O2)C1C(C(C2C(O1)CC(C(O2)C(CC(CC1C(C(C2C(O1)CC(C(O2)C1C(CC2(C(O1)C(C1(C(O2)CC2(C(O1)CCC1(C(O2)CC2(C(O1)CC1C(O2)CCC(O1)C1(C(CC2C(O1)(CC1C(O2)(CCC2(C(O1)CC1C(O2)(CC2C(O1)CC=CC1C(O2)CC2C(O1)(CC1(C(O2)CC2C(O1)(CCC(O2)C(C(CC(C)C(C)CC=C)O)O)C)C)C)C)C)C)C)O)C)C)C)C)C)O)C)O)O)O)O)O)O)O)O)O)O)O)O)O)OS(=O)(=O)[O-])O)O)O)O)C)C)O)O)O)O.[Na+].[Na+]	NWQUHAJRFNRIIU-DVGFTKJRSA-L	Yes	NA	3424.584	0
101228484	Dinoflagellate			C33H41N4O5-	CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)C(=C5C(C(C(N5)C(=O)O)C)CCC[O-])CC4=O)C	UAHGXHSTGIRPEO-DLXGCHJISA-N	No	4.4	573.308	-1
9548778	bacteriochlorin			C20H18N4	C1CC2=NC1=CC3=CC=C(N3)C=C4CCC(=N4)C=C5C=CC(=C2)N5	BHPNXACHQYJJJS-UHFFFAOYSA-N	No	3.5	314.153	0
159279	Bacteriochlorin a			C34H38N4O7	CCC1C(C2=NC1=CC3=C(C(=C(N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=C2)N5)C(=O)C)C)C)CCC(=O)O)CC(=O)O)C(=O)O)C)C	MILOJLOJFSWAGE-ITKAJJHTSA-N	No	3.9	614.274	0
7104	3-Hydroxy-2-naphthoic acid	C16212		C11H8O3	C1=CC=C2C=C(C(=CC2=C1)C(=O)O)O	ALKYHXVLJMQRLQ-UHFFFAOYSA-N	No	2.9	188.047	0
129634336	riboflavin thiamine			C17H20N4O6S	CC1=CC2=C(C=C1C)N(C3=NC(=O)N(C(=O)C3=N2)S)CC(C(C(CO)O)O)O	BWWQDEJMPXHYQL-UHFFFAOYSA-N	No	-0.8	408.11	0
3731	iomeprol	D01719		C17H22I3N3O8	CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO	NJKDOADNQSYQEV-UHFFFAOYSA-N	No	-2.3	776.854	0
61100	Phenelzine sulfate	"C07431;D00505"		C8H14N2O4S	C1=CC=C(C=C1)CCNN.OS(=O)(=O)O	RXBKMJIPNDOHFR-UHFFFAOYSA-N	Yes	NA	234.067	0
69137	N-Methyl-o-toluidine			C8H11N	CC1=CC=CC=C1NC	GUAWMXYQZKVRCW-UHFFFAOYSA-N	No	2.2	121.089	0
129704260	germanium lactate citrate			C9H10GeO10	CC(C(=O)O[Ge]12OC(=O)CC(CC(=O)O1)(C(=O)O2)O)O	FWGPMTBYNJZNPZ-UHFFFAOYSA-N	No	NA	351.949	0
12305639	15-cis-beta-Carotene			C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C	OENHQHLEOONYIE-BPYFYYBTSA-N	No	13.5	536.438	0
15077	1-NONANETHIOL			C9H20S	CCCCCCCCCS	ZVEZMVFBMOOHAT-UHFFFAOYSA-N	No	5.2	160.129	0
9578441	NOR 3			C9H15N3O5	CCC(=CC(=NO)C(=O)N)C(COC)[N+](=O)[O-]	JVHDMSWCQZOZHJ-JWVBWWOWSA-N	No	1	245.101	0
3086063	Tecoflex			C43H76N4O8	CCCCCOC(=O)NC1CCC(CC1)CC2CCC(CC2)NC(=O)OCCCCOC(=O)NC3CCC(CC3)CC4CCC(CC4)NC(=O)OCCCC	DSUFPYCILZXJFF-UHFFFAOYSA-N	No	10	776.566	0
6439221	BI-L-226			C14H14OS	CC1=CC(=CC(=C1O)C)C=CC2=CC=CS2	CUTHZVKEIWXBMP-AATRIKPKSA-N	No	4.3	230.077	0
6440014	BI-L-357			C18H18O4S	CC1=CC(=CC(=C1OC(=O)CCC(=O)O)C)C=CC2=CC=CS2	OIDYLVFJAIPWBI-AATRIKPKSA-N	No	3.8	330.093	0
131180	TA-383			C21H18Cl2N2	C1=CC=C(C=C1)C2C(N=C(N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4.Cl	BRBLXQRJSVLYHU-AMDBCLDASA-N	Yes	NA	368.085	0
135421867	Sodium inosinate			C10H13N4NaO8P+	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O.[Na+]	PZGQXGXEKACEEW-UHFFFAOYSA-N	Yes	NA	371.037	1
98963	Nip-200			C17H18N2S2	CN1C(N(C(=S)SC1C2=CC=CC=C2)C)C3=CC=CC=C3	VWLWUCKZXTYFGA-UHFFFAOYSA-N	No	4.3	314.091	0
3717598	6325-91-3			C7H5N3O2S	C1=CC2=C(C=C1[N+](=O)[O-])NC(=S)N2	YPXQSGWOGQPLQO-UHFFFAOYSA-N	No	1	195.01	0
353295	Arphamenine B			C16H24N4O4	C1=CC(=CC=C1CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O)O	RRJCLYMGCZJLBQ-UHFFFAOYSA-N	No	-3	336.18	0
64646	6398-98-7	D02466		C20H28Cl3N3O3	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.O.O.Cl.Cl	YVNAYSHNIILOJS-UHFFFAOYSA-N	Yes	NA	463.12	0
67356	Fluphenazine dihydrochloride	D00791		C22H28Cl2F3N3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO.Cl.Cl	MBHNWCYEGXQEIT-UHFFFAOYSA-N	Yes	NA	509.128	0
3389	fluphenazine enanthate	"C07955;D00792"		C29H38F3N3O2S	CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	LRWSFOSWNAQHHW-UHFFFAOYSA-N	No	7.4	549.264	0
122233	Aculeacin A			C50H81N7O16	CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(C)O)C)O)O)O	YKPHLXGEPNYRPY-UHFFFAOYSA-N	No	3	1035.574	0
7136	Eugenol acetate	C14567	HMDB0034122	C12H14O3	CC(=O)OC1=C(C=C(C=C1)CC=C)OC	SCCDQYPEOIRVGX-UHFFFAOYSA-N	No	2.3	206.094	0
16132235	Azaline			C74H106ClN23O12	CC(C)CC(C(=O)N(C(=O)C(CCCCNC1=NNC(=N1)N)N)C(=O)C(CC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C)(C(=O)C(CC4=CC=C(C=C4)Cl)N)N(C(=O)C5CCCN5C(=O)C(CCCCNC(C)C)N)C(=O)C(CO)NC(=O)C(CC6=CN=CC=C6)N)NC(=O)C(CCCCNC7=NNC(=N7)N)N	XHCGTVHIQUXPRM-SSIREWOPSA-N	No	2.6	1543.808	0
65411	Triptonide			C20H22O6	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2=O)O7)COC6=O)C	SWOVVKGLGOOUKI-ZHGGVEMFSA-N	No	0.7	358.142	0
6108489	Bromfenvinphos			C12H14BrCl2O4P	CCOP(=O)(OCC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl	ORDKAVSHIKNMAN-XYOKQWHBSA-N	No	3.2	401.919	0
129638600	methoxychlor 1,1,1-trichloro-2,2-bis(4-methoxyphenyl)ethane			C17H16Cl4O3	COC1=CC=C(C=C1)C(C2=C(C=C(C=C2)OC)OC)(C(Cl)(Cl)Cl)Cl	MYWYYXSVSDVFFT-UHFFFAOYSA-N	No	5.6	409.982	0
162642	Benzenesulfonamide, 4-amino-N-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-			C12H14N4O3S	CC1=C(C(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C)O	KDJUDADCYOYHLJ-UHFFFAOYSA-N	No	-0.1	294.079	0
162643	6-Hydroxymethylsulfadimidine			C12H14N4O3S	CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)CO	GSRTYDUUOGUWHO-UHFFFAOYSA-N	No	-1	294.079	0
31249	DIETHYL SUCCINATE		HMDB0033838	C8H14O4	CCOC(=O)CCC(=O)OCC	DKMROQRQHGEIOW-UHFFFAOYSA-N	No	1.2	174.089	0
9845841	DU-6596			C23H21N3O4S	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C6C5=C4CCS6)CN)O	RSZFPTJXWYDOEY-QHCPKHFHSA-N	No	0.4	435.125	0
9823259	DU-6888			C24H23N3O4	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C6C5=C4CCC6)CN)O	VVEAMRPFNMHIHU-DEOSSOPVSA-N	No	0.7	417.169	0
10319035	CHEMBL75025			C23H20N2O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C6C5=C4CCC6)O)O	QZFSSEOJIACIRT-QHCPKHFHSA-N	No	1.5	404.137	0
44144394	Novasil			AlCaNaO4Si+2	[O-][Si]([O-])([O-])[O-].[Na+].[Al+3].[Ca+2]	IDZYHGDLWGVHQM-UHFFFAOYSA-N	Yes	NA	181.89	2
21881395	Calcium aluminosilicate			Al2Ca2O15Si5	[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[Al+3].[Al+3].[Ca+2].[Ca+2]	IQDXNHZDRQHKEF-UHFFFAOYSA-N	Yes	NA	513.697	0
72941614	Sodium bentonite			Al2H2Na2O13Si4	O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Na+].[Na+].[Al+3].[Al+3].[Si+4].[Si+4].[Si+4].[Si+4]	ONCZQWJXONKSMM-UHFFFAOYSA-N	Yes	NA	421.8	0
14791	Nemalite	D00731		H2MgO2	[OH-].[OH-].[Mg+2]	VTHJTEIRLNZDEV-UHFFFAOYSA-L	Yes	NA	57.991	0
99596	Sporidesmin	C10618		C18H20ClN3O6S2	CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O	QTONANGUNATZOU-ICTVWZTPSA-N	No	0.2	473.048	0
54682934	Chromazurol B			C23H14Cl2Na2O6	CC1=CC(=CC(=C1[O-])C(=O)[O-])C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=CC=C3Cl)Cl.[Na+].[Na+]	JROAZQFKSSYEBL-TWNXTNBYSA-L	Yes	NA	501.996	0
7152545	(2S)-2-[(4-chlorophenyl)amino]propanoic acid			C9H10ClNO2	CC(C(=O)O)NC1=CC=C(C=C1)Cl	LKAFPNQADHUXMM-LURJTMIESA-N	No	2.5	199.04	0
124197	Nitrosoheme			C34H32FeN5O5-	[H+].[H+].CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)[O-])CCC(=O)[O-].N#[O+].[Fe]	VVJKIDCZHAUALD-UHFFFAOYSA-L	Yes	NA	646.175	-1
16035	2-Chloroethyl isocyanate			C3H4ClNO	C(CCl)N=C=O	BCMYXYHEMGPZJN-UHFFFAOYSA-N	No	1.6	104.998	0
123268	Lithium aluminate			AlLiO2	[Li+].[O-][Al]=O	YQNQTEBHHUSESQ-UHFFFAOYSA-N	Yes	NA	65.987	0
61388	Pyranine			C16H7Na3O10S3	C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]	KXXXUIKPSVVSAW-UHFFFAOYSA-K	Yes	NA	523.889	0
160464	delta-Guanidinovaleric acid	C13688		C6H13N3O2	C(CCN=C(N)N)CC(=O)O	UKUBCVAQGIZRHL-UHFFFAOYSA-N	No	-1.1	159.101	0
10078371	Gly-Arg-Gly-Asp-Ser-Pro-Cys			C25H42N10O11S	C1CC(N(C1)C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)NC(CS)C(=O)O	OBPKIOQCZVIMAC-QXKUPLGCSA-N	No	-8.2	690.276	0
6109	Edetate calcium disodium	D07934		C10H12CaN2Na2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]	SHWNNYZBHZIQQV-UHFFFAOYSA-J	Yes	NA	374.001	0
3861876	Pentanesulfonic acid			C5H11O3S-	CCCCCS(=O)(=O)[O-]	RJQRCOMHVBLQIH-UHFFFAOYSA-M	No	0.8	151.043	-1
5388881	Nalmefene hydrochloride	D02104		C21H26ClNO3	C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O.Cl	GYWMRGWFQPSQLK-OPHZJPRHSA-N	Yes	NA	375.16	0
595187	2295-17-2			C8H22OSi2	CC[Si](C)(C)O[Si](C)(C)CC	XODWWDLLPURTOQ-UHFFFAOYSA-N	No	NA	190.121	0
16132374	UNII-CA669FO97Q			C120H188N38O43S6	CC(C(C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)N2CC(CC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)N)O)NC(=O)C5CC(CN5C(=O)C(CO)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)NC(=O)CNC(=O)C6CC(CN6C(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CS)N)O)O)O	XJKFZICVAPPHCK-NZPQQUJLSA-N	No	-19.8	3042.205	0
27946	pyrrolidin-1-amine			C4H10N2	C1CCN(C1)N	SBMSLRMNBSMKQC-UHFFFAOYSA-N	No	-0.6	86.084	0
21584057	1,2,4-TRIOXANE			C3H6O3	C1COOCO1	FQERLIOIVXPZKH-UHFFFAOYSA-N	No	-0.2	90.032	0
3081913	Fenozan 50F			C22H20F2O3	C1CCC2(C1)OC3C=C(CC3(OO2)C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	XOTXRFZXHHSRTQ-UNMCSNQZSA-N	No	4.4	370.138	0
23697153	Sodium artesunate			C19H27NaO8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)[O-])C.[Na+]	ZISJLHQNEVGTIU-PHAQSPJYSA-M	Yes	NA	406.16	0
21158559	Alloferin			C44H50Cl2N4O2	C=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16.[Cl-].[Cl-]	CPYGBGOXCJJJGC-GKLGUMFISA-L	Yes	NA	736.331	0
23666729	Sodium acetylsalicylate	D07582		C9H7NaO4	CC(=O)OC1=CC=CC=C1C(=O)[O-].[Na+]	JZLOKWGVGHYBKD-UHFFFAOYSA-M	Yes	NA	202.024	0
12555	BENZYDAMINE	D07516		C19H23N3O	CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3	CNBGNNVCVSKAQZ-UHFFFAOYSA-N	No	3.9	309.184	0
159328	UNII-YQ0UGU4SE2			C16H23ClN4O7S3	CC(CS)C(=O)N1CCCC1C(=O)O.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	SFIUYASDNWEYDB-HHQFNNIRSA-N	Yes	NA	514.042	0
54683689	Epc-K(1)			C35H57KO10P+	CC1=C2C(=C(C(=C1C)OP(=O)(O)OC3=C(C(OC3=O)C(CO)O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C.[K+]	VIHIKSJKXIMMLV-FZTHFCCHSA-N	Yes	NA	707.333	1
193253	7-Hydroxyloxapine			C18H18ClN3O2	CN1CCN(CC1)C2=NC3=C(C=C(C=C3)O)OC4=C2C=C(C=C4)Cl	CFHDISFPIIFJTI-UHFFFAOYSA-N	No	2.7	343.109	0
43655	8-Hydroxyloxapine			C18H18ClN3O2	CN1CCN(CC1)C2=NC3=C(C=CC(=C3)O)OC4=C2C=C(C=C4)Cl	VNJRIWXLPIYFGI-UHFFFAOYSA-N	No	2.7	343.109	0
2108	Methyl hexopyranoside		HMDB0029965	C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-UHFFFAOYSA-N	No	-2.2	194.079	0
25147451	Mannan		HMDB0029931	C24H42O21	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O	LUEWUZLMQUOBSB-GFVSVBBRSA-N	No	-9	666.222	0
168408	Tauromuricholic acid		HMDB0000932	C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	XSOLDPYUICCHJX-OEYGYFRSSA-N	No	2.6	515.292	0
7850	ALLYL CHLORIDE	C19316		C3H5Cl	C=CCCl	OSDWBNJEKMUWAV-UHFFFAOYSA-N	No	1.5	76.008	0
24726	1,3-DICHLOROPROPENE	"C06609;C18627"	HMDB0013592	C3H4Cl2	C(C=CCl)Cl	UOORRWUZONOOLO-OWOJBTEDSA-N	No	1.7	109.969	0
15532	Nitroxynil	D08278		C7H3IN2O3	C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C#N	SGKGVABHDAQAJO-UHFFFAOYSA-N	No	2.3	289.919	0
176421	3-Iodo-4-hydroxy-5-aminobenzonitrile			C7H5IN2O	C1=C(C=C(C(=C1N)O)I)C#N	UPUQKWATGHYOLW-UHFFFAOYSA-N	No	1.3	259.945	0
24009	LEAD PHOSPHATE			O8P2Pb3	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Pb+2].[Pb+2].[Pb+2]	HUTDDBSSHVOYJR-UHFFFAOYSA-H	Yes	NA	811.835	0
159600	Fentanyl-droperidol	D03852		C50H58FN5O10	CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	RCFLBBHULHAKQU-UHFFFAOYSA-N	Yes	NA	907.417	0
44570	BROFAROMINE HYDROCHLORIDE			C14H17BrClNO2	COC1=CC(=C2C(=C1)C=C(O2)C3CCNCC3)Br.Cl	PUYKEOGYPYITCW-UHFFFAOYSA-N	Yes	NA	345.013	0
6367	ACETYL CHLORIDE			C2H3ClO	CC(=O)Cl	WETWJCDKMRHUPV-UHFFFAOYSA-N	No	0.8	77.987	0
15688	Diisobutylaluminum chloride			C8H18AlCl	CC(C)C[Al](CC(C)C)Cl	HQMRIBYCTLBDAK-UHFFFAOYSA-M	No	NA	176.091	0
5281417	Esculin	C09264		C15H16O9	C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O	XHCADAYNFIFUHF-TVKJYDDYSA-N	No	-0.6	340.079	0
68835	Esaprazole			C12H23N3O	C1CCC(CC1)NC(=O)CN2CCNCC2	RTFADALJKSFJDZ-UHFFFAOYSA-N	No	0.8	225.184	0
44322323	Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-leu-Val-Tyr-Ser			C85H123N21O20	CCC(C)C(C(=O)NC(CC1=CNC=N1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CNC=N4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	XJFQCYIFOWHHFN-PLKCGDGVSA-N	No	0.4	1757.925	0
5464201	Ditekiren	D03741		C50H75N9O8	CCC(C)C(C(=O)NCC1=CC=CC=N1)NC(=O)C(CC(C(CC(C)C)NC(=O)C(CC2=CN=CN2)N(C)C(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)OC(C)(C)C)O)C(C)C	SASWSEQJAITMKS-JJNNLWIXSA-N	No	5.6	929.574	0
129634339	glucose citrate			C12H14O13	C1C(=O)OC2(C(C(OC3(C2(OC(=O)C1(CC(=O)O3)O)O)O)CO)O)O	DDUFRMAOKQZJSP-AVEKMTSLSA-N	No	-4.6	366.043	0
17497	1-Vinylcyclohexene			C8H12	C=CC1=CCCCC1	SDRZFSPCVYEJTP-UHFFFAOYSA-N	No	2.8	108.094	0
21096	4-Phenyl-1-cyclohexene			C12H14	C1CC(CC=C1)C2=CC=CC=C2	XWCWNUSFQVJNDI-UHFFFAOYSA-N	No	3.7	158.11	0
3505109	4-nitrocatechol	C02235	"HMDB0002916;HMDB0062694"	C6H5NO4	C1=CC(=C(C=C1[N+](=O)[O-])O)O	XJNPNXSISMKQEX-UHFFFAOYSA-N	No	1.7	155.022	0
9502	LINURON	C11007		C9H10Cl2N2O2	CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC	XKJMBINCVNINCA-UHFFFAOYSA-N	No	3.2	248.012	0
14410	Decabromodiphenyl oxide	C19383		C12Br10O	C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br	WHHGLZMJPXIBIX-UHFFFAOYSA-N	No	10.4	959.168	0
47470	Damme			C29H41N5O7S	CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CCS(=O)C)CO)NC(=O)C(CC2=CC=C(C=C2)O)N	HYZHONGSQNXMPH-UHFFFAOYSA-N	No	-0.3	603.273	0
5284018	Chol-5-en-24-oic Acid			C24H38O2	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C	MHUPZGBELMNFET-HGZXIFPPSA-N	No	7	358.287	0
6146472	dids			C16H8N2O6S4-2	C1=CC(=C(C=C1N=C=S)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-]	YSCNMFDFYJUPEF-OWOJBTEDSA-L	No	4.3	451.927	-2
133957	UNII-9X29GQN4HV			C11H19N5O2S2	CNCC1=NC(=CS1)CSCCNC(=C[N+](=O)[O-])NC	QDLSRAPBCBFIQC-UHFFFAOYSA-N	No	1.1	317.098	0
71751150	Nizatidine sulfoxide			C12H21N5O3S2	CNC(=C[N+](=O)[O-])NCCS(=O)CC1=CSC(=N1)CN(C)C	TZKMWRJRDCJAFI-IZZDOVSWSA-N	No	0.1	347.109	0
128249	Adiol 3-G			C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	GYNWSIBKBBWJJW-ZQMNIGHUSA-N	No	2.8	468.272	0
6450346	GD2 Ganglioside			C74H134N4O32	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC4(CC(C(C(O4)C(C(COC5(CC(C(C(O5)C(C(CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	FFILOTSTFMXQJC-QCFYAKGBSA-N	No	-1.9	1590.898	0
119412	4,5-Dioxopentanoic acid	C02800	HMDB0013233	C5H6O4	C(CC(=O)O)C(=O)C=O	YHUFRVYVNKGICT-UHFFFAOYSA-N	No	-1	130.027	0
69635	MBTFA			C5H3F6NO2	CN(C(=O)C(F)(F)F)C(=O)C(F)(F)F	AWGBWLXGUPTXHF-UHFFFAOYSA-N	No	1.7	223.007	0
16486	2133-34-8	C08267		C4H7NO2	C1CNC1C(=O)O	IADUEWIQBXOCDZ-VKHMYHEASA-N	No	-2.9	101.048	0
66259	Oxymetazoline hydrochloride	D01022		C16H25ClN2O	CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C.Cl	BEEDODBODQVSIM-UHFFFAOYSA-N	Yes	NA	296.166	0
161664	30398-61-9			C26H49NO4	CCCCCCCCCCOC(=O)C(=C)C.CC(C)N(CCOC(=O)C(=C)C)C(C)C	DVWIKDCYRKRCQU-UHFFFAOYSA-N	Yes	NA	439.366	0
86654294	glycine NaOH			C2H6NNaO3	C(C(=O)O)N.[OH-].[Na+]	CIJQGPVMMRXSQW-UHFFFAOYSA-M	Yes	NA	115.025	0
65450	Tetroxoprim	D06097		C16H22N4O4	COCCOC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC	WSWJIZXMAUYHOE-UHFFFAOYSA-N	No	0.6	334.164	0
136843	3,3-Tetramethyleneglutarimide			C9H13NO2	C1CCC2(C1)CC(=O)NC(=O)C2	YRTHJMQKDCXPAY-UHFFFAOYSA-N	No	1	167.095	0
5281074	CARBOPROST TROMETHAMINE	D00682		C25H47NO8	CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O.C(C(CO)(CO)N)O	UMMADZJLZAPZAW-XOWPVRJPSA-N	Yes	NA	489.33	0
2736656	17-iodoheptadecanoic acid			C17H33IO2	C(CCCCCCCCI)CCCCCCCC(=O)O	UBQLJCFBCITRNR-UHFFFAOYSA-N	No	7.7	396.153	0
14256073	104426-56-4			C23H37IO2	CC(C)(CCCCCCCCCCCCC1=CC=C(C=C1)I)CC(=O)O	COJKCRQZSGYQAF-UHFFFAOYSA-N	No	9.5	472.184	0
13324	Altrenogest			C21H26O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O	VWAUPFMBXBWEQY-UHFFFAOYSA-N	No	2.8	310.193	0
65995	Cetefloxacin			C20H16F3N3O3	CC1C(CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F)N	LTDOHCZUKCZDEQ-BJOHPYRUSA-N	No	1	403.114	0
169511	Tracheloside			C27H34O12	COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC	LWYAMIUSVGPFKS-CGLYQLBNSA-N	No	1	550.205	0
40589	ETOPERIDONE			C19H28ClN5O	CCC1=NN(C(=O)N1CC)CCCN2CCN(CC2)C3=CC(=CC=C3)Cl	IZBNNCFOBMGTQX-UHFFFAOYSA-N	No	3	377.198	0
80826	19293-58-4			C9H14N2	CN(C)C1=CC=C(C=C1)CN	PDJZOFLRRJQYBF-UHFFFAOYSA-N	No	1.3	150.116	0
5479527	cefotaxime			C16H17N5O7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	GPRBEKHLDVQUJE-VINNURBNSA-N	No	-1.4	455.057	0
107983	4511-42-6			C6H8O4	CC1C(=O)OC(C(=O)O1)C	JJTUDXZGHPGLLC-IMJSIDKUSA-N	No	0.6	144.042	0
196638	KY-556	D09790		C33H38Cl2N2O12	CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)OC(=O)C(CCCCN)N.Cl.Cl	VZZTWOVKCVPTSM-FJSYBICCSA-N	Yes	NA	724.18	0
119597	N-Hbgd			C15H23NO6S2	C1=CC(=CC=C1CN(CC(C(C(C(CO)O)O)O)O)C(=S)S)CO	XAMXFGPRNKOPIS-REWJHTLYSA-N	No	-1.6	377.097	0
130938	N-4-Carboxybenzylglucamine dithiocarbamate			C15H21NO7S2	C1=CC(=CC=C1CN(CC(C(C(C(CO)O)O)O)O)C(=S)S)C(=O)O	FVBVEHVQVWFUKG-UMSGYPCISA-N	No	-1.2	391.076	0
65950	Galocitabine			C19H22FN3O8	CC1C(C(C(O1)N2C=C(C(=NC2=O)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC)F)O)O	TVYPSLDUBVTDIS-FUOMVGGVSA-N	No	-0.1	439.139	0
10037499	5'-Deoxy-5-fluorocytidine	C16635	HMDB0060405	C9H12FN3O4	CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)O)O	YSNABXSEHNLERR-ZIYNGMLESA-N	No	-1.6	245.081	0
2451	brotizolam	D01744		C15H10BrClN4S	CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl	UMSGKTJDUHERQW-UHFFFAOYSA-N	No	2.8	391.95	0
6435546	CLENTIAZEM MALEATE	D03536		C26H29ClN2O8S	CC(=O)OC1C(SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.C(=CC(=O)O)C(=O)O	FTUXVMVEKYLKGE-WECFPGDBSA-N	Yes	NA	564.133	0
7220	1H-Benzotriazole			C6H5N3	C1=CC2=NNN=C2C=C1	QRUDEWIWKLJBPS-UHFFFAOYSA-N	No	1	119.048	0
4626	oxiracetam	D07346		C6H10N2O3	C1C(CN(C1=O)CC(=O)N)O	IHLAQQPQKRMGSS-UHFFFAOYSA-N	No	-2.2	158.069	0
9551611	Mesocarb			C18H18N4O2	CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)N=C(NC3=CC=CC=C3)[O-]	OWFUPROYPKGHMH-UHFFFAOYSA-N	No	4.9	322.143	0
97370	N-Benzoyl-l-phenylalanine			C16H15NO3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2	NPKISZUVEBESJI-AWEZNQCLSA-N	No	2.8	269.105	0
16131087	CS1 Peptide			C123H195N31O39	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC3=CN=CN3)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)C6CCCN6C(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C7CCCN7C(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N	NXAKDBCNODQXBZ-YSZCVPRFSA-N	No	-6.3	2731.426	0
5318	sulconazole	"C08076;D08535"		C18H15Cl3N2S	C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	AFNXATANNDIXLG-UHFFFAOYSA-N	No	6.1	396.002	0
65495	Sulconazole nitrate	D00886		C18H16Cl3N3O3S	C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]	CRKGMGQUHDNAPB-UHFFFAOYSA-N	Yes	NA	458.998	0
129763543	nitroglycerin dinitrate			C3H5N3O11	C(C(C([N+](=O)[O-])(O)O[N+](=O)[O-])(O)O[N+](=O)[O-])O	WJTODISTZOZQCV-UHFFFAOYSA-N	No	-1.5	258.992	0
5726	Azidothymidine (AZT)			C10H13N5O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]	HBOMLICNUCNMMY-UHFFFAOYSA-N	No	0	267.097	0
6872	SALICYLANILIDE	C18915		C13H11NO2	C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O	WKEDVNSFRWHDNR-UHFFFAOYSA-N	No	3.3	213.079	0
164652	etilefrine hydrochloride	D01573		C10H16ClNO2	CCNCC(C1=CC(=CC=C1)O)O.Cl	KTNROWWHOBZQGK-UHFFFAOYSA-N	Yes	NA	217.087	0
5372683	CLOPENTHIXOL			C22H25ClN2OS	C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	WFPIAZLQTJBIFN-BLLMUTORSA-N	No	4.3	400.138	0
3081271	FP-Ppa			C34H41FN2O4S	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCSCC(=O)NCCCOC3=CC=CC(=C3)CN4CCCCC4	BVNYGFVUPRMYKJ-UHFFFAOYSA-N	No	6.7	592.277	0
93367	Lucifer Yellow CH			C13H9Li2N5O9S2	[Li+].[Li+].C1=C(C=C2C3=C1C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)[O-])NC(=O)NN)S(=O)(=O)[O-]	RPKCZJYDUKVMGF-UHFFFAOYSA-L	Yes	NA	457.016	0
516919	Sodium hydrogen sulfate			HNaO4S	OS(=O)(=O)[O-].[Na+]	WBHQBSYUUJJSRZ-UHFFFAOYSA-M	Yes	NA	119.949	0
9916058	Exherin			C22H34N8O6S2	CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)C	FQVLRGLGWNWPSS-BXBUPLCLSA-N	No	-1.7	570.204	0
180532	12(S)-Hydroxy-5,8,10,14-eicosatetraenoic acid			C20H32O3	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O	ZNHVWPKMFKADKW-IBGZPJMESA-N	No	5.2	320.235	0
42616	diaziquone	D03774		C16H20N4O6	CCOC(=O)NC1=C(C(=O)C(=C(C1=O)N2CC2)NC(=O)OCC)N3CC3	WVYXNIXAMZOZFK-UHFFFAOYSA-N	No	0	364.138	0
5280883	prostaglandin G2	C05956	HMDB0003235	C20H32O6	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)OO	SGUKUZOVHSFKPH-YNNPMVKQSA-N	No	3.8	368.22	0
25024567	2'-Succinyltaxol			C51H55NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)CCC(=O)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RBNOJYDPFALIQZ-LAVNIZMLSA-N	No	2.5	953.347	0
160610	2-Hydroxy Trimipramine			C20H26N2O	CC(CN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O)CN(C)C	FQJSSUOYVSEYPF-UHFFFAOYSA-N	No	4.4	310.205	0
16248	METHIOCARB	C18651		C11H15NO2S	CC1=CC(=CC(=C1SC)C)OC(=O)NC	YFBPRJGDJKVWAH-UHFFFAOYSA-N	No	2.9	225.082	0
17521	Methiocarb sulfoxide			C11H15NO3S	CC1=CC(=CC(=C1S(=O)C)C)OC(=O)NC	FNCMBMZOZQAWJA-UHFFFAOYSA-N	No	1.5	241.077	0
6420019	Cyclizine hydrochloride	D03622		C18H23ClN2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl	UKPBEPCQTDRZSE-UHFFFAOYSA-N	Yes	NA	302.155	0
2786615	6055-52-3			C6H18Cl2N2	C(CCCN)CCN.Cl.Cl	XMVQMBLTFKAIOX-UHFFFAOYSA-N	Yes	NA	188.085	0
3035047	FK 973			C20H21N3O9	CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)OC(=O)C	FBXPCVIKIBWXAE-ZJZHAWLTSA-N	No	-0.5	447.128	0
21887592	dihydrobenzoxazine			C8H9NO	C1CNOC2=CC=CC=C21	BGDOLELXXPTPFX-UHFFFAOYSA-N	No	1.9	135.068	0
125846	Cefotiam hexetil	C12861		C27H37N9O7S3	CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5	VVFDMWZLBPUKTD-ZKRNHDOASA-N	No	2.8	695.198	0
251643	Proresid			C24H30N2O8	CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO	CPTIBDHUFVHUJK-NZYDNVMFSA-N	No	1.8	474.2	0
1880	7,8-dihydroxyflavone			C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O	COCYGNDCWFKTMF-UHFFFAOYSA-N	No	3.3	254.058	0
5281670	morin	C10105	HMDB0030796	C15H10O7	C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	YXOLAZRVSSWPPT-UHFFFAOYSA-N	No	1.5	302.043	0
135915292	malaria pigment			C272H248Fe8N32O32+4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N+]4=[Fe])C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)O.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N+]4=[Fe])C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)O.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N+]4=[Fe])C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)O.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N+]4=[Fe])C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)O.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)[O-])C)C(=C3C)C=C)C=C.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)[O-])C)C(=C3C)C=C)C=C.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)[O-])C)C(=C3C)C=C)C=C.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)[O-])C)C(=C3C)C=C)C=C.[Fe+5].[Fe+5].[Fe+5].[Fe+5]	PQLMTURQWQZOKE-UHFFFAOYSA-A	Yes	NA	4923.362	4
57417360	Brine			ClH2NaO	O.[Na+].[Cl-]	HPALAKNZSZLMCH-UHFFFAOYSA-M	Yes	NA	75.969	0
197763	(+/-)-ACETYLCARNITINE CHLORIDE			C9H18ClNO4	CC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]	JATPLOXBFFRHDN-UHFFFAOYSA-N	Yes	NA	239.092	0
14112079	2-Pyrrolidinone, hydroxy-			C4H7NO2	C1CC(=O)N(C1)O	JQBCKRZQAMELAD-UHFFFAOYSA-N	No	-0.7	101.048	0
73156	Artelinate			C23H30O7	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C	UVNHKOOJXSALHN-KYNHBKCMSA-N	No	4.1	418.199	0
92176	2281-11-0			C21H45NO3S	CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	TUBRCQBRKJXJEA-UHFFFAOYSA-N	No	7.2	391.312	0
23665770	sodium tetradecyl sulfate			C14H29NaO4S	CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]	UPUIQOIQVMNQAP-UHFFFAOYSA-M	Yes	NA	316.168	0
5248	Tetradecyl sulfuric acid		HMDB0014607	C14H30O4S	CCCCCCCCCCCCCCOS(=O)(=O)O	URLJMZWTXZTZRR-UHFFFAOYSA-N	No	5.8	294.186	0
192323	Pseudoprototimosaponin aiii			C45H74O18	CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O	ROHLIYKWVMBBFX-GFMVILKCSA-N	No	0.9	902.488	0
44575945	Timosaponin B II			C45H76O19	CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O	SORUXVRKWOHYEO-FRUGGTEYSA-N	No	0.7	920.498	0
6419965	MORANTEL TARTRATE SALT			C16H22N2O6S	CC1=C(SC=C1)C=CC2=NCCCN2C.C(C(C(=O)O)O)(C(=O)O)O	GGXQONWGCAQGNA-FXRZFVDSSA-N	Yes	NA	370.12	0
5094	ronidazole	D05752		C6H8N4O4	CN1C(=CN=C1COC(=O)N)[N+](=O)[O-]	PQFRTXSWDXZRRS-UHFFFAOYSA-N	No	-0.4	200.055	0
3322	Falcarinol			C17H24O	CCCCCCCC=CCC#CC#CC(C=C)O	UGJAEDFOKNAMQD-UHFFFAOYSA-N	No	5.5	244.183	0
3005587	Thioformamide			CH3NS	C(=S)N	CYEBJEDOHLIWNP-UHFFFAOYSA-N	No	-0.2	60.999	0
349972	3,3-Dimethyl-2-oxobutanal			C6H10O2	CC(C)(C)C(=O)C=O	ASONUAQLGIPYMA-UHFFFAOYSA-N	No	1	114.068	0
581111	4-tert-Butylthiazole			C7H11NS	CC(C)(C)C1=CSC=N1	FNHWFALBBBUBGY-UHFFFAOYSA-N	No	2.7	141.061	0
8606	CAPTAN	C14438		C9H8Cl3NO2S	C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl	LDVVMCZRFWMZSG-UHFFFAOYSA-N	No	2.4	298.934	0
23623021	UNII-HZ5B96234K			C20H26Cl2N2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl.Cl	NNKXWRRDHYTHFP-KAIFKDDSSA-N	Yes	NA	396.137	0
102242608	Cellobioside			C14H26O10	COC1C(C(C(C(O1)CO)CC2C(C(C(C(O2)CO)O)O)O)O)O	DVUBRIJBGLANPZ-VOMQWEQLSA-N	No	-3.6	354.153	0
2740918	2-Chlorobenzimidamide			C7H7ClN2	C1=CC=C(C(=C1)C(=N)N)Cl	MXVMRHIWTSFDPU-UHFFFAOYSA-N	No	0.7	154.03	0
6917898	ACTISOMIDE	D02762		C23H35N3O	CC1=NC(=O)C(C2N1CCCC2)(CCN(C(C)C)C(C)C)C3=CC=CC=C3	QAHRRCMLXFLZTF-FYYLOGMGSA-N	No	3.7	369.278	0
521161	OCTADECYLBORONIC ACID			C18H39BO2	B(CCCCCCCCCCCCCCCCCC)(O)O	HGDBMZFQJKWYNK-UHFFFAOYSA-N	No	NA	298.304	0
14220844	SCHEMBL9472231			C12H11N3O4	CCOC(=O)C1=NC(=O)N(C(=O)N1)C2=CC=CC=C2	CSDPEOSOPDOXKK-UHFFFAOYSA-N	No	1.5	261.075	0
3051257	D 228			C20H27N3O4S2	C[N+]1(CCCCC1)CCN2C3=CC=CC=C3SC4=C2N=CC=C4.COS(=O)(=O)[O-]	MYAIWOXMVXGPCY-UHFFFAOYSA-M	Yes	NA	437.144	0
57203828	hydroxycortisol			C21H30O6	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)CC(C34C)O)O	BCALPEWDVGLCAU-XADNVLJLSA-N	No	0.6	378.204	0
54685925	MINOCYCLINE HYDROCHLORIDE	D00850		C23H28ClN3O7	CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.Cl	WTJXVDPDEQKTCV-VQAITOIOSA-N	Yes	NA	493.162	0
22162056	coumarin acetic acid			C11H10O4	CC(=O)O.C1=CC=C2C(=C1)C=CC(=O)O2	INOFNEWQYCGESC-UHFFFAOYSA-N	Yes	NA	206.058	0
14775	BERYLLIUM OXIDE			BeO	[Be]=O	LTPBRCUWZOMYOC-UHFFFAOYSA-N	No	NA	25.007	0
6430	CHLOROPENTAFLUOROETHANE		HMDB0031333	C2ClF5	C(C(F)(F)Cl)(F)(F)F	RFCAUADVODFSLZ-UHFFFAOYSA-N	No	2.6	153.961	0
72078	Prednisolone phosphate			C21H29O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=CC34C)O	JDOZJEUDSLGTLU-VWUMJDOOSA-N	No	0	440.16	0
27492	Vinyl carbamate			C3H5NO2	C=COC(=O)N	LVLANIHJQRZTPY-UHFFFAOYSA-N	No	0	87.032	0
108032	Vinyl carbamate epoxide			C3H5NO3	C1C(O1)OC(=O)N	PSNIYGKWARCUAN-UHFFFAOYSA-N	No	-0.7	103.027	0
176480	n2,3-ethenoguanine			C7H5N5O	C1=CN2C3=C(C(=O)NC2=N1)NC=N3	OSXKHFTZRHDUJN-UHFFFAOYSA-N	No	-0.3	175.049	0
24460	LEAD CHROMATE			CrO4Pb	[O-][Cr](=O)(=O)[O-].[Pb+2]	MOUPNEIJQCETIW-UHFFFAOYSA-N	Yes	NA	323.897	0
6437373	Piriprost	D05498		C26H35NO4	CCCCCC(C=CC1C(CC2=C1C=C(N2C3=CC=CC=C3)CCCCC(=O)O)O)O	CZIIGGQJILPHEU-HCHVXQBBSA-N	No	4.5	425.257	0
123677	Fluorescein monoglucuronide			C26H20O11	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O	RSSKCAKCONQQRX-XADSOVDISA-N	No	1.9	508.101	0
54765	BAMBUTEROL HYDROCHLORIDE	D07489		C18H30ClN3O5	CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O.Cl	LBARATORRVNNQM-UHFFFAOYSA-N	Yes	NA	403.187	0
129704834	glucose-6-phosphate lactate			C9H17O12P	CC(C(=O)OC1(C(C(C(C(O1)COP(=O)(O)O)O)O)O)O)O	WYEAJAYFBIBGPY-OAFYODMZSA-N	No	-4.1	348.046	0
12445118	bimane			C10H12N2O2	CC1=C(N2C(=C(C(=O)N2C1=O)C)C)C	VWKNUUOGGLNRNZ-UHFFFAOYSA-N	No	1.2	192.09	0
99557	34071-95-9			C13H13NO5	C1CC(=O)N(C1=O)OC(=O)CCC2=CC=C(C=C2)O	KYRUKRFVOACELK-UHFFFAOYSA-N	No	0.8	263.079	0
25306	Chlorphenacil			C12H15Cl2NO2	C1=CC(=CC=C1CC(=O)O)N(CCCl)CCCl	RQAFMLCWWGDNLI-UHFFFAOYSA-N	No	2.7	275.048	0
83909	Chlorambucil-tertiary butyl ester			C18H27Cl2NO2	CC(C)(C)OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl	SZXDOYFHSIIZCF-UHFFFAOYSA-N	No	3	359.142	0
65676	Octimibate			C29H30N2O3	C1=CC=C(C=C1)C2=C(N(C(=N2)OCCCCCCCC(=O)O)C3=CC=CC=C3)C4=CC=CC=C4	JJNUVQIGQRFZAC-UHFFFAOYSA-N	No	7	454.226	0
13290219	Acetazolamide sodium	D01196		C4H5N4NaO3S2	CC(=O)NC1=NN=C(S1)S(=O)(=O)[NH-].[Na+]	MRSXAJAOWWFZJJ-UHFFFAOYSA-M	Yes	NA	243.97	0
5282350	delta-Tocotrienol	C14156		C27H40O2	CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C	ODADKLYLWWCHNB-LDYBVBFYSA-N	No	8.6	396.303	0
11246	Silver acetate			C2H3AgO2	CC(=O)[O-].[Ag+]	CQLFBEKRDQMJLZ-UHFFFAOYSA-M	Yes	NA	165.918	0
135565151	Diopterin			C24H26N8O9	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	JOXCYXFULIKANJ-GJZGRUSLSA-N	No	-1.8	570.182	0
135444779	65165-92-6			C19H19N7O6	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	OVBPIULPVIDEAO-UHFFFAOYSA-N	No	-1.1	441.14	0
163869	N-Pbgd			C17H27NO5S2	CC(C)C1=CC=C(C=C1)CN(CC(C(C(C(CO)O)O)O)O)C(=S)S	JEQPSYBWBTWNHF-UHFFFAOYSA-N	No	0.4	389.133	0
85881	Cholestan-3-one			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	PESKGJQREUXSRR-UHFFFAOYSA-N	No	8.9	386.355	0
9913	Xanthinol			C13H21N5O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O	DSFGXPJYDCSWTA-UHFFFAOYSA-N	No	-1.8	311.159	0
3057962	1-(1-Phenylpropyl)pyrrolidine hydrochloride			C13H20ClN	CCC(C1=CC=CC=C1)N2CCCC2.Cl	YCSRHJDBYAMYOI-UHFFFAOYSA-N	Yes	NA	225.128	0
254178	2-PHENYL-1,3-PROPANEDIOL			C9H12O2	C1=CC=C(C=C1)C(CO)CO	BPBDZXFJDMJLIB-UHFFFAOYSA-N	No	0.6	152.084	0
83298	5-Amino-2-nitrobenzoic acid			C7H6N2O4	C1=CC(=C(C=C1N)C(=O)O)[N+](=O)[O-]	KZZWQCKYLNIOBT-UHFFFAOYSA-N	No	0.8	182.033	0
4888	pranoprofen	D01578	HMDB0041996	C15H13NO3	CC(C1=CC2=C(C=C1)OC3=C(C2)C=CC=N3)C(=O)O	TVQZAMVBTVNYLA-UHFFFAOYSA-N	No	2.7	255.09	0
5282380	130209-82-4			C26H40O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O	GGXICVAJURFBLW-RDSJPUOVSA-N	No	4.3	432.288	0
3080644	Protopanaxadiol			C30H52O3	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C	PYXFVCFISTUSOO-OIORDRSNSA-N	No	7.2	460.392	0
161798	Protopanaxatriol			C30H52O4	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C	SHCBCKBYTHZQGZ-PHFGEWBZSA-N	No	5.9	476.387	0
3628	homoharringtonine			C29H39NO9	CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O	HYFHYPWGAURHIV-UHFFFAOYSA-N	No	0.8	545.262	0
6252	CYTARABINE HYDROCHLORIDE	D03637		C9H14ClN3O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.Cl	KCURWTAZOZXKSJ-JBMRGDGGSA-N	Yes	NA	279.062	0
129223	methylflavonolamine			C22H26ClNO4	CC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OCC(CNC(C)C)O.Cl	SYJFBYMNIYYHAV-UHFFFAOYSA-N	Yes	NA	403.155	0
22951	xylamidine			C19H24N2O2	CC1=CC(=CC=C1)CC(=NCC(C)OC2=CC=CC(=C2)OC)N	JRYTUFKIORWTNI-UHFFFAOYSA-N	No	3.3	312.184	0
5896	N-Hydroxy-2-acetamidofluorene	C03954		C15H13NO2	CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O	SOKUIEGXJHVFDV-UHFFFAOYSA-N	No	2.7	239.095	0
62769	RUGULOSIN	C16764		C30H22O10	CC1=CC(=C2C(=C1)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C=C8C(=O)C67C(C5O)C(=O)C4=C2O)C)O)O)O)O	QFDPVUTXKUGISP-UHFFFAOYSA-N	No	1	542.121	0
5280389	STERIGMATOCYSTIN	C00961		C18H12O6	COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O	UTSVPXMQSFGQTM-DCXZOGHSSA-N	No	3.4	324.063	0
65318	Citreoviridin			C23H30O6	CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O	JLSVDPQAIKFBTO-SZOBAZRNSA-N	No	2.6	402.204	0
107819	4-Hydroxy-1-(3-pyridyl)-1-butanone	C19565	HMDB0062402	C9H11NO2	C1=CC(=CN=C1)C(=O)CCCO	KTXUGZHJVRHQGP-UHFFFAOYSA-N	No	0	165.079	0
5283821	Murideoxycholic acid	C15515	HMDB0000811	C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-PLYQRAMGSA-N	No	4.9	392.293	0
44119478	1245816-25-4			C8H9BN2O2	B(C1=CC2=C(NN=C2C=C1)C)(O)O	MJPMZQXVUISBFX-UHFFFAOYSA-N	No	NA	176.076	0
119301	Linustatin	C08333		C16H27NO11	CC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O	FERSMFQBWVBKQK-CXTTVELOSA-N	No	-3.8	409.158	0
119533	Neolinustatin	C08336		C17H29NO11	CCC(C)(C#N)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O	WOSYVGNDRYBQCQ-BARGLTKPSA-N	No	-3.3	423.174	0
10660	DIMENHYDRINATE	D00520		C24H28ClN5O3	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	NFLLKCVHYJRNRH-UHFFFAOYSA-N	Yes	NA	469.188	0
5802	5-Bromouracil			C4H3BrN2O2	C1=C(C(=O)NC(=O)N1)Br	LQLQRFGHAALLLE-UHFFFAOYSA-N	No	-0.2	189.938	0
101648104	Zatosetron N-oxide			C19H25ClN2O3	CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)[N+]4(C)[O-])C	YVVPNZDUNJQAQQ-JPUUYBNSSA-N	No	3.1	364.155	0
122665	Thiazolobenzimidazole			C15H10F2N2S	C1C2=NC3=CC=CC=C3N2C(S1)C4=C(C=CC=C4F)F	AMLBAOPYPUXEQF-UHFFFAOYSA-N	No	3.6	288.053	0
7293	1,3-DIMETHYLUREA	C16364	HMDB0029198	C3H8N2O	CNC(=O)NC	MGJKQDOBUOMPEZ-UHFFFAOYSA-N	No	-0.5	88.064	0
54675878	UNII-6OR546GIZX			C11H7O3-	C1=CC=C2C=C(C(=CC2=C1)C(=O)O)[O-]	ALKYHXVLJMQRLQ-UHFFFAOYSA-M	No	3.5	187.04	-1
174664	87924-01-4			C18H18	C=CC1=CC=CC=C1.C=CC1=CC=CC=C1C=C	CHRJZRDFSQHIFI-UHFFFAOYSA-N	Yes	NA	234.141	0
123286	tetraphosphorus			P4	P12P3P1P23	OBSZRRSYVTXPNB-UHFFFAOYSA-N	No	-0.5	123.895	0
102162393	Leumorphin			C150H224N42O46	CC(C)CC(C(=NC(CC1=CC=CC=C1)C(=NC(CC(=O)O)C(=NC(C)C(=O)O)O)O)O)N=C(C(CCC(=O)O)N=C(CN=C(C(CO)N=C(C(CC2=CC=C(C=C2)O)N=C(C(C)N=C(C(CC(=N)O)N=C(C3CCCN3C(=O)C(CC(=O)O)N=C(C(CCC(=O)O)N=C(C(CCC(=N)O)N=C(C(CO)N=C(C(CCCNC(=N)N)N=C(C(C(C)O)N=C(C(C(C)C)N=C(C(C(C)C)N=C(C(CCCCN)N=C(C(CC4=CC=CC=C4)N=C(C(CCC(=N)O)N=C(C(CCCNC(=N)N)N=C(C(CCCNC(=N)N)N=C(C(CC(C)C)N=C(C(CC5=CC=CC=C5)N=C(CN=C(CN=C(C(CC6=CC=C(C=C6)O)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	NVEXXUGCBSXDLS-LNEXRSTESA-N	No	3	3350.651	0
115344	Azidoprazosin			C21H21IN8O3	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC(=C(C=C4)N=[N+]=[N-])I)N)OC	HCZCARLOZFORBR-UHFFFAOYSA-N	No	4.2	560.078	0
71354	Bindarit	D03116		C19H20N2O3	CC(C)(C(=O)O)OCC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3	MTHORRSSURHQPZ-UHFFFAOYSA-N	No	3	324.147	0
5463927	Sulphosuccinic acid, sodium salt			C4H4NaO7S-	C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Na+]	WQQPDTLGLVLNOH-UHFFFAOYSA-L	Yes	NA	218.958	-1
3083016	Histamine-releasing peptide		HMDB0012985	C50H74N16O10	CCC(C)C(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC4=CC=CC=C4)C(=O)O)N	KLNGALQMFAURPH-NOQNJSOHSA-N	No	-3	1058.577	0
113919	P 413			C20H24N2S	CCN1CCCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42	YDOLOCJNSXOJSV-UHFFFAOYSA-N	No	6	324.166	0
6437864	FK 224			C54H72N8O13	CCCCCC1=CC=CC=C1CCC(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(=CC3=CC=C(C=C3)O)N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO)C	BEWCDVTWUFJSSM-MBMPTNJISA-N	No	4.9	1040.522	0
3172	DSP 4			C11H15BrClN	CCN(CCCl)CC1=CC=CC=C1Br	SDJLVPMBBFRBLL-UHFFFAOYSA-N	No	3.4	275.008	0
11957497	DSP-4 hydrochloride			C11H16BrCl2N	CCN(CCCl)CC1=CC=CC=C1Br.Cl	NDDRNRRNYOULND-UHFFFAOYSA-N	Yes	NA	310.984	0
6857664	azido			N3	[N-]=[N+]=[N]	DUAJIKVIRGATIW-UHFFFAOYSA-N	No	1.5	42.009	0
5709	xylometazoline	"C07913;D08684"	HMDB0015640	C16H24N2	CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C	HUCJFAOMUPXHDK-UHFFFAOYSA-N	No	3.2	244.194	0
98535	06/06/3197			C6H16N2O2	C(CN(CCO)CCO)N	CYOIAXUAIXVWMU-UHFFFAOYSA-N	No	-1.3	148.121	0
119517	Dptyr(Me)avp			C49H70N14O12S2	CC1(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)OC)C	HNOGCDKPALYUIG-UHFFFAOYSA-N	No	-3.1	1110.474	0
6917952	d(CH2)5Tyr(Me)AVP			C52H74N14O12S2	COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5	QVQOGNOOAMQKCE-OVSZNHMYSA-N	No	-2.1	1150.505	0
73530	5470-37-1		HMDB0037942	C13H14N2O2	CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2	ZUPHXNBLQCSEIA-UHFFFAOYSA-N	No	-0.8	230.106	0
98285	6052-68-2		HMDB0035665	C12H12N2O2	C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O	FSNCEEGOMTYXKY-UHFFFAOYSA-N	No	-1.2	216.09	0
17812554	alpha-benzoyl-dl-arginine			C13H18N4O3	C1=CC=C(C=C1)C(=O)C(CCCN=C(N)N)(C(=O)O)N	ZAFDCAVLVDWCPI-UHFFFAOYSA-N	No	-2.8	278.138	0
448265	FE2/S2 (INORGANIC) CLUSTER			Fe2H2S2	[SH-].[SH-].[Fe].[Fe+2]	BKWBIMSGEOYWCJ-UHFFFAOYSA-L	Yes	NA	177.83	0
102204	Magnesium bis(hydrogen carbonate)			C2H2MgO6	C(=O)(O)[O-].C(=O)(O)[O-].[Mg+2]	QWDJLDTYWNBUKE-UHFFFAOYSA-L	Yes	NA	145.97	0
192	adpribose		HMDB0001178	C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O	SRNWOUGRCWSEMX-UHFFFAOYSA-N	No	-6.1	559.072	0
601957	Benzo[h]quinazoline			C12H8N2	C1=CC=C2C(=C1)C=CC3=CN=CN=C32	PQIUGRLKNKSKTC-UHFFFAOYSA-N	No	2.8	180.069	0
23666105	FOSINOPRIL SODIUM			C30H45NNaO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3.[Na+]	TVTJZMHAIQQZTL-WATAJHSMSA-M	Yes	NA	585.283	0
5486971	Pregabalin	D02716	HMDB0014375	C8H17NO2	CC(C)CC(CC(=O)O)CN	AYXYPKUFHZROOJ-ZETCQYMHSA-N	No	-1.6	159.126	0
439347	Ferrocytochrome		HMDB0012947	C33H32FeN4O4	CC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C.[Fe+2]	ZHWJNESHWLSMKI-UHFFFAOYSA-L	Yes	NA	604.177	0
3035201	9-Anthryldiazomethane			C15H10N2	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C=[N+]=[N-]	XXDVOJKRZBNPFN-UHFFFAOYSA-N	No	4.4	218.084	0
3081453	Bradykinin (1-5)			C27H40N8O6	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)O	USSUMSBPLJWFSZ-TUFLPTIASA-N	No	-3.4	572.307	0
151093	N-Methylglucosamine			C7H15NO5	CNC(C=O)C(C(C(CO)O)O)O	LDDMACCNBZAMSG-BDVNFPICSA-N	No	-3.2	193.095	0
445355	Diundecyl Phosphatidyl Choline			C32H65NO8P+	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	IJFVSSZAOYLHEE-SSEXGKCCSA-O	No	9.2	622.445	1
452307	2,4-Diamino-1,5-diphenyl-3-pentanol			C17H22N2O	C1=CC=C(C=C1)CC(C(C(CC2=CC=CC=C2)N)O)N	GZBLEJZADHZBBZ-HOTGVXAUSA-N	No	1.8	270.173	0
19706203	SCHEMBL6929688			C18H24N2O2	C1=CC=C(C=C1)CC(C(C(C(CC2=CC=CC=C2)N)O)O)N	ROSQXCOWODZPRU-UHFFFAOYSA-N	No	1.2	300.184	0
3000479	protoporphyrin ix containing co			C34H32CoN4O4	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.[Co+2]	AQTFKGDWFRRIHR-UHFFFAOYSA-L	Yes	NA	619.176	0
3672772	2-BUTANONE PEROXIDE			C8H18O6	CCC(C)(OO)OOC(C)(CC)OO	WFUGQJXVXHBTEM-UHFFFAOYSA-N	No	1.3	210.11	0
24411	Vanadium(II) oxide			OV	O=[V]	IBYSTTGVDIFUAY-UHFFFAOYSA-N	No	NA	66.939	0
34008	Oxovanadium IV			OV+2	O=[V+2]	MHHDXUNFNAZUGB-UHFFFAOYSA-N	No	NA	66.939	2
5281660	Swerchirin	C10091		C15H12O6	COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O	GNSHHHWDGOHNPC-UHFFFAOYSA-N	No	2.7	288.063	0
134897	CHEMBL407670			C60H91N17O10	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C(C)C)NCC(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)C6CCCN6	XIZSMQBWVQNHCA-NIRMQQKASA-N	No	0.2	1209.713	0
4756	phenazopyridine	"C07429;D08346"	HMDB0015506	C11H11N5	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N	QPFYXYFORQJZEC-UHFFFAOYSA-N	No	1.9	213.101	0
453214	Iridoid			C20H24O12	COC(=O)C1=COC(C2C1C=CC23C=C(C(=O)O3)CO)OC4C(C(C(C(O4)CO)O)O)O	XFIOZCMKPNZOII-RJMCEWFISA-N	No	-1.6	456.127	0
91738	Diniconazole			C15H17Cl2N3O	CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	FBOUIAKEJMZPQG-UHFFFAOYSA-N	No	4.2	325.075	0
3571576	Bisoctrizole	D03249		C41H50N6O2	CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C(=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)O	FQUNFJULCYSSOP-UHFFFAOYSA-N	No	12.8	658.4	0
101644778	HX-1920			C17H13N6NaO4S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)[O-])C(=O)NC3=CC=CC=C3C4=NNN=N4.[Na+]	MFLIUBSFEQWGGN-UHFFFAOYSA-M	Yes	NA	420.062	0
10290	PAMAQUINE	D02547		C19H29N3O	CCN(CC)CCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2	QTQWMSOQOSJFBV-UHFFFAOYSA-N	No	4.1	315.231	0
65060	Ganaseg			C18H22N8O3	CC(=O)NCC(=O)O.C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N	XJLITJHUQRBWPN-UHFFFAOYSA-N	Yes	NA	398.181	0
71768	Buparvaquone			C21H26O3	CC(C)(C)C1CCC(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O	NEGDTWQGGLJCTL-UHFFFAOYSA-N	No	5.3	326.188	0
4686862	p-nitrophenyl phosphate			C6H4NO6P-2	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)([O-])[O-]	XZKIHKMTEMTJQX-UHFFFAOYSA-L	No	0.2	216.978	-2
8134	2-(2-Methoxyethoxy)ethanol			C5H12O3	COCCOCCO	SBASXUCJHJRPEV-UHFFFAOYSA-N	No	-0.9	120.079	0
23721629	Harven	D05856		C8H7NaO4	CC1=CC(=O)[C-](C(=O)O1)C(=O)C.[Na+]	YIOCQGHBBNGBND-UHFFFAOYSA-N	Yes	NA	190.024	0
22665129	fluoro-beta-alanine			C3H6FNO2	C(CNF)C(=O)O	LASFZUMWPDIASP-UHFFFAOYSA-N	No	-2.9	107.038	0
71420	Loperamide hydrochloride	D00729		C29H34Cl2N2O2	CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4.Cl	PGYPOBZJRVSMDS-UHFFFAOYSA-N	Yes	NA	512.2	0
87073399	lactic acid hydrochloric acid			C3H7ClO3	CC(C(=O)O)O.Cl	HUSXNIFVQFHSEA-UHFFFAOYSA-N	Yes	NA	126.008	0
6351	CYCLOPROPANE	D03627		C3H6	C1CC1	LVZWSLJZHVFIQJ-UHFFFAOYSA-N	No	1.6	42.047	0
11765902	Gly-Pro-Arg-Val-Val-Glu-Arg			C34H61N13O10	CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)CN	YLQASWIGYVGAKY-BNCSLUSBSA-N	No	-5.6	811.466	0
90202	Hexyl nicotinate			C12H17NO2	CCCCCCOC(=O)C1=CN=CC=C1	RVYGVBZGSFLJKH-UHFFFAOYSA-N	No	3.6	207.126	0
123870	p-IODOAMPHETAMINE			C9H12IN	CC(CC1=CC=C(C=C1)I)N	VZPKOWYCGWOYRF-UHFFFAOYSA-N	No	2.4	261.001	0
5378701	Methyl, chloro-			CH2Cl	[CH2]Cl	WBLIXGSTEMXDSM-UHFFFAOYSA-N	No	0.8	48.985	0
23958	Terbium			Tb	[Tb]	GZCRRIHWUXGPOV-UHFFFAOYSA-N	No	NA	158.925	0
10340993	UNII-9H9WBH911Y			C17H27N3O6S	CC1C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C	CDYPSIIDXKMBLV-CFINEGTKSA-N	No	-2.8	401.162	0
20054862	Cephamycin A			C25H29N3O14S2	COC(=CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)OCC2=C(N3C(C(C3=O)(NC(=O)CCCC(C(=O)O)N)OC)SC2)C(=O)O	AGMXVTRKEHGDRH-MYWSHXOVSA-N	No	-2.4	659.109	0
10667	1,2-NAPHTHOQUINONE	C14783		C10H6O2	C1=CC=C2C(=C1)C=CC(=O)C2=O	KETQAJRQOHHATG-UHFFFAOYSA-N	No	1.5	158.037	0
6341	Ethanamine	C00797	HMDB0013231	C2H7N	CCN	QUSNBJAOOMFDIB-UHFFFAOYSA-N	No	-0.3	45.058	0
7897	3-Hydroxybutanal			C4H8O2	CC(CC=O)O	HSJKGGMUJITCBW-UHFFFAOYSA-N	No	-0.6	88.052	0
6384	Bromotrifluoromethane			CBrF3	C(F)(F)(F)Br	RJCQBQGAPKAMLL-UHFFFAOYSA-N	No	2.2	147.914	0
101917591	CMA-10			C42H70O4	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCOC(=O)C(=C)C)C)C	FBNZPFVGWUMQBP-MLQIHKOTSA-N	No	13.7	638.527	0
9576813	EP-092			C23H31N3O2S	CC(=NNC(=S)NC1=CC=CC=C1)C2C3CCC(C3)C2CC=CCCCC(=O)O	JFHMOIUQQPMUFD-GNZWDLFMSA-N	No	4.7	413.214	0
119461	AH 6809			C17H14O5	CC(C)OC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O	AQFFXPQJLZFABJ-UHFFFAOYSA-N	No	3.9	298.084	0
122021	BW A868C			C25H37N3O5	C1CCC(CC1)C(CNN2C(C(=O)N(C2=O)CC3=CC=CC=C3)CCCCCCC(=O)O)O	YZJVWSKJHGEIBL-UHFFFAOYSA-N	No	1.7	459.273	0
9589	3-ACETYLPYRIDINE		HMDB0033131	C7H7NO	CC(=O)C1=CN=CC=C1	WEGYGNROSJDEIW-UHFFFAOYSA-N	No	0.4	121.053	0
123927	86-08-8			C22H29N6O14P2+	CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O	KPVQNXLUPNWQHM-RBEMOOQDSA-O	No	-5.1	663.122	1
6918140	Treprostinil	D06213	HMDB0014518	C23H34O5	CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O	PAJMKGZZBBTTOY-ZFORQUDYSA-N	No	4.5	390.241	0
11745004	1H-Benz[e]indene			C13H10	C1C=CC2=C1C3=CC=CC=C3C=C2	KXYGKDBONOVZOM-UHFFFAOYSA-N	No	4	166.078	0
122073	Vatanidipine			C41H42N4O6	CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC	OTTHUQAYARCXLP-UHFFFAOYSA-N	No	7.6	686.31	0
15571093	7-OHC			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	OYXZMSRRJOYLLO-UOQFGJKXSA-N	No	7.4	402.35	0
10001793	Norbuprenorphine			C25H35NO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O	YOYLLRBMGQRFTN-SMCOLXIQSA-N	No	3.8	413.257	0
31356	Tris(2,3-dibromopropyl) phosphate	C19182		C9H15Br6O4P	C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br	PQYJRMFWJJONBO-UHFFFAOYSA-N	No	4.3	697.575	0
91543	Bis(2,3-dibromopropyl)phosphate			C6H11Br4O4P	C(C(CBr)Br)OP(=O)(O)OCC(CBr)Br	CBPKIOGAUWKEFT-UHFFFAOYSA-N	No	2.2	497.709	0
11823378	arachidonic acid hydroperoxide			C20H32O3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OO	DMIZOMNOESDTFZ-DOFZRALJSA-N	No	6.1	320.235	0
129634414	cholesterol cholate			C51H84O6	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)O)OC(=O)CCC(C)C5CCC6C5(C(CC7C6C(CC8C7(CCC(C8)O)C)O)O)C)C)C	GRNGYMYLPIKZPN-LVROIFOWSA-N	No	11.9	792.627	0
6438980	Ciprostene			C22H36O4	CCCCCC(C=CC1C2CC(=CCCCC(=O)O)CC2(CC1O)C)O	VKPYUUBEDXIQIB-QBPWRKFFSA-N	No	3.6	364.261	0
2999413	ZERANOL	"C14752;D06362"		C18H26O5	CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O	DWTTZBARDOXEAM-GXTWGEPZSA-N	No	4.3	322.178	0
129705234	edta oxalate			C12H14N2O12	C1C(=O)OOC(=O)C(=O)OOC(=O)CN1CCN(CC(=O)O)CC(=O)O	BROHKIGYEKQUMX-UHFFFAOYSA-N	No	-4.9	378.055	0
32872	ISOFENPHOS	C11002	HMDB0031796	C15H24NO4PS	CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C	HOQADATXFBOEGG-UHFFFAOYSA-N	No	4.1	345.116	0
5338317	Ibuprofen sodium	D08059		C13H17NaO2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].[Na+]	PTTPUWGBPLLBKW-UHFFFAOYSA-M	Yes	NA	228.113	0
44263365	Stanolone glucuronate		HMDB0006203	C25H38O8	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC5C(C(C(C(O5)C(=O)O)O)O)O)C	CLQMBSSRTBUNDV-CPKOJWPQSA-N	No	2.3	466.257	0
15178355	73105-85-8			C2H7N3	CN(C)N=N	KZEFZLRNGNWORL-UHFFFAOYSA-N	No	1.5	73.064	0
18388301	40501-56-2			C6H7N3	C1=CC=C(C=C1)N=NN	FMTRXPVVZQQIKN-UHFFFAOYSA-N	No	1.9	121.064	0
124946	Estromustine			C23H29Cl2NO3	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	AXWYROHIFVWHMR-UGTOYMOASA-N	No	4.4	437.152	0
23677058	Thiamylal sodium	D00713		C12H17N2NaO2S	CCCC(C)C1(C(=O)NC(=NC1=O)[S-])CC=C.[Na+]	LYZGJWXNOGIVQA-UHFFFAOYSA-M	Yes	NA	276.091	0
1363	1-acyl-PAF			C26H52NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	XPAXRSJGGFVTFM-UHFFFAOYSA-N	No	6.1	537.343	0
11953027	phosphoglucose			C6H13O9P	C(C(C(C(C(C=O)OP(=O)(O)O)O)O)O)O	GBXZONVFWYCRPT-JGWLITMVSA-N	No	-4.5	260.03	0
260739	salicylaldimine			C7H7NO	C1=CC=C(C(=C1)C=N)O	BPELEZSCHIEMAE-UHFFFAOYSA-N	No	1.3	121.053	0
2993	dequalinium			C30H40N4+2	CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C	PCSWXVJAIHCTMO-UHFFFAOYSA-P	No	7.3	456.325	2
10649	dequalinium chloride	D01575		C30H40Cl2N4	CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-].[Cl-]	LTNZEXKYNRNOGT-UHFFFAOYSA-N	Yes	NA	526.263	0
6930703	Mono-Methyl Succinate			C5H7O4-	COC(=O)CCC(=O)[O-]	JDRMYOQETPMYQX-UHFFFAOYSA-M	No	0.7	131.034	-1
134692394	23583-48-4			C10H11BrN5O6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)O	DVKQVRZMKBDMDH-NDGIAJFQSA-N	No	-1.5	406.963	0
159836	Kalimagnesia			K2Mg2O12S3	[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Mg+2].[Mg+2].[K+].[K+]	WZISDKTXHMETKG-UHFFFAOYSA-H	Yes	NA	413.753	0
101946389	Manganese arsenic			AsMn	[Mn].[As]	NYOGMBUMDPBEJK-UHFFFAOYSA-N	Yes	NA	129.86	0
15284370	3-iodo-alpha-methyl-l-tyrosine			C10H12INO3	CC(CC1=CC(=C(C=C1)O)I)(C(=O)O)N	KPOIUSXAPUHQNA-JTQLQIEISA-N	No	-0.9	320.986	0
948589	tpi-1			C12H6Cl2O2	C1=CC(=C(C=C1Cl)C2=CC(=O)C=CC2=O)Cl	ZKHFYORNAYYOTM-UHFFFAOYSA-N	No	2.9	251.974	0
122159	kadsurenone	C10638		C21H24O5	CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC	VDYACOATPFOZIO-UBWHGVKJSA-N	No	3.2	356.162	0
101609115	132041-95-3			C41H57N9O10S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CCNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC(=O)O)N	VCOJTYHIRISXJZ-AOUUIGKNSA-N	No	-2.3	867.395	0
6438387	FAPGG			C20H21N3O6	C1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C=CC2=CC=CO2	ZDLZKMDMBBMJLI-FDMDGMSGSA-N	No	1	399.143	0
22201	2,3-DIMETHYLPYRAZINE		HMDB0032971	C6H8N2	CC1=NC=CN=C1C	OXQOBQJCDNLAPO-UHFFFAOYSA-N	No	0.5	108.069	0
7938	2,6-DIMETHYLPYRAZINE		HMDB0035248	C6H8N2	CC1=CN=CC(=N1)C	HJFZAYHYIWGLNL-UHFFFAOYSA-N	No	0.5	108.069	0
91563	Methoxyacetaldehyde			C3H6O2	COCC=O	YSEFYOVWKJXNCH-UHFFFAOYSA-N	No	-0.4	74.037	0
5382686	1-methoxymethyl-beta-carboline			C13H12N2O	COCC1=NC=CC2=C1NC3=CC=CC=C23	OELXEULZDKMFCS-UHFFFAOYSA-N	No	2	212.095	0
100146	Dihydrolenperone			C22H25F2NO2	C1CN(CCC1C(C2=CC=C(C=C2)F)O)CCCC(=O)C3=CC=C(C=C3)F	ICAYNKLSQSKOJZ-UHFFFAOYSA-N	No	3.7	373.185	0
133686	N-Demethylmenogaril			C27H29NO10	CC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C=C5C(=C4C3=O)OC6C(C(C(C5(O6)C)O)NC)O)O)OC)O	PPUCUNKHOFYRLN-FJSFXKJISA-N	No	0.3	527.179	0
72014	Epanolol	"C11773;D06646"		C20H23N3O4	C1=CC=C(C(=C1)C#N)OCC(CNCCNC(=O)CC2=CC=C(C=C2)O)O	YARKMNAWFIMDKV-UHFFFAOYSA-N	No	0.9	369.169	0
129775874	S(-)-2-(N-propyl-N-2-thienylethylamino)-5-hydroxytetralin			C19H25NOS	CCCN(C1CCC2=C(C1)C=CC=C2O)C(C)C3=CC=CS3	IYDVTKYUOCZYJP-HOCLYGCPSA-N	No	4.8	315.166	0
60531	Noberastine	D05196		C17H21N5O	CC1=CC=C(O1)CN2C3=C(C=CC=N3)N=C2NC4CCNCC4	VNIOQSAWKLOGLY-UHFFFAOYSA-N	No	2.2	311.175	0
4618	OXYDEMETON-METHYL	C18664		C6H15O4PS2	CCS(=O)CCSP(=O)(OC)OC	PMCVMORKVPSKHZ-UHFFFAOYSA-N	No	-0.7	246.015	0
25742	13147-25-6			C4H10N2O2	CCN(CCO)N=O	HNQBPUIXFDQDRJ-UHFFFAOYSA-N	No	-0.1	118.074	0
129666839	cisplatin adriamycin			C26H30NO11Pt-	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=O)[C-]=C(C4=O)C=CC=[Pt])C(=C23)O)O)(C(=O)CO)O)N)O.CO	YQITZLRDWXXURT-WMIPHIKCSA-N	Yes	NA	727.147	-1
83872	Biotin hydrazide			C10H18N4O2S	C1C2C(C(S1)CCCCC(=O)NN)NC(=O)N2	KOZWHQPRAOJMBN-ZKWXMUAHSA-N	No	-0.7	258.115	0
4644096	GRGDTP			C23H39N9O10	CC(C(C(=O)N1CCCC1C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN)O	UMZVBZDHGKJFGQ-UHFFFAOYSA-N	No	-7.4	601.282	0
60839	Cerestat			C20H22ClN3	CCC1=CC(=CC=C1)N(C)C(=NC2=CC=CC3=CC=CC=C32)N.Cl	CKAKVKWRMCAYJD-UHFFFAOYSA-N	Yes	NA	339.15	0
7016877	AJMOLNFDYWTVQW-QWRGUYRKSA-N			C13H26N2O3	CC(C)CC(C(=O)NC(CC(C)C)C(=O)OC)N	AJMOLNFDYWTVQW-QWRGUYRKSA-N	No	1.1	258.194	0
63709	B 107			C16H13ClN2O	CC1=C(C=CC(=C1)Cl)N2C(=NC3=CC=CC=C3C2=O)C	RJZXLKDGUVNJLR-UHFFFAOYSA-N	No	3.1	284.072	0
18066	1,2,3,4-Tetrahydro-1-naphthylamine			C10H13N	C1CC(C2=CC=CC=C2C1)N	JRZGPXSSNPTNMA-UHFFFAOYSA-N	No	1.6	147.105	0
9885094	Chf 1255			C21H27NO4	CC(C(C1=CC=C(C=C1)O)O)NC2CCC3=C(C2)C=CC(=C3OC)OC	JWRFCMVNMCTPJC-UHFFFAOYSA-N	No	3.1	357.194	0
85760	(1-Isocyanatoethyl)benzene			C9H9NO	CC(C1=CC=CC=C1)N=C=O	JJSCUXAFAJEQGB-UHFFFAOYSA-N	No	2.9	147.068	0
838910	4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzoic acid			C16H14N2O2	CC1=CC2=C(C=C1C)N=C(N2)C3=CC=C(C=C3)C(=O)O	NSOUYPDDYKKOFA-UHFFFAOYSA-N	No	3.4	266.106	0
76002	2767-90-0			C10H14N2	C1CCN(CC1)C2=CC=NC=C2	MTPBUCCXRGSDCR-UHFFFAOYSA-N	No	1.8	162.116	0
129207	N-Desisopropyl Pentisomide			C16H27N3O	CC(C)CC(CCNC(C)C)(C1=CC=CC=N1)C(=O)N	LOOAPMDVMHIKDJ-UHFFFAOYSA-N	No	2	277.215	0
6537498	Chlorowax 500C			C10H16Cl6	CCC(CC(C(C(C(C(C)Cl)Cl)Cl)Cl)Cl)Cl	GJGHBJCMOWRRSZ-UHFFFAOYSA-N	No	5.8	347.935	0
134284	501C67 hydrate			C17H23Cl2N3O2	CC(CN=C(CNC1=CC=CC=C1)N)OC2=CC(=CC=C2)Cl.O.Cl	GRLDKVXQIYIPBQ-UHFFFAOYSA-N	Yes	NA	371.117	0
16212738	DiD perchlorate			C61H99ClN2O4	CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O	ZQSBJPAQPRVNHU-UHFFFAOYSA-M	Yes	NA	958.729	0
137393	Cis 19			C24H31NO5	CC(C)OC1=C(C=C2C(C(CCC2=C1)C3=CC(=C(C=C3)OC)OC)N(C)C=O)OC	JPYAHQUNMYHNDY-MHECFPHRSA-N	No	4.1	413.22	0
135410347	8-Chloroinosine			C10H11ClN4O5	C1=NC2=C(C(=O)N1)N=C(N2C3C(C(C(O3)CO)O)O)Cl	ROPMUQKCJYNROP-UUOKFMHZSA-N	No	-1.2	302.042	0
125462	5-Methyl-2-iminothiolane			C5H10ClNS	CC1CCC(=N)S1.Cl	QCMLIGGIMJXZBB-UHFFFAOYSA-N	Yes	NA	151.022	0
6436208	Cephalomannine			C45H53NO14	CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O	DBXFAPJCZABTDR-WBYYIXQISA-N	No	2	831.347	0
154272	10-Deacetylbaccatin III	C11700		C29H36O10	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O	YWLXLRUDGLRYDR-ZHPRIASZSA-N	No	0.6	544.231	0
5460765	3bxf			C6H10O12P2-4	C(C1C(C(C(O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]	RNBGYGVWRKECFJ-ARQDHWQXSA-J	No	-5.9	335.965	-4
122006	Chromogenic substrate S-2288			C23H36N8O5	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N	XHTORJWGZKCDGL-GRGSLBFTSA-N	No	-1.4	504.281	0
129774674	methoxy-8-[bis(carboxymethyl)amino]quinoline			C14H14N2O5	COC1=NC2=C(C=CC=C2N(CC(=O)O)CC(=O)O)C=C1	PGQJXCVGYLLTDW-UHFFFAOYSA-N	No	1.8	290.09	0
91701	Fluazifop	C18527		C15H12F3NO4	CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F	YUVKUEAFAVKILW-UHFFFAOYSA-N	No	2.9	327.072	0
445557	fructose 1,6-bisphosphate		"HMDB0001058;HMDB0060444"	C6H14O12P2	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O	RNBGYGVWRKECFJ-ZXXMMSQZSA-N	No	-5.6	339.996	0
122058	S-nitroso-N-acetylcysteine			C5H8N2O4S	CC(=O)NC(CSN=O)C(=O)O	QTJKCQPXTOYYHJ-BYPYZUCNSA-N	No	-0.9	192.02	0
644102	Pyrophosphate ion			O7P2-4	[O-]P(=O)([O-])OP(=O)([O-])[O-]	XPPKVPWEQAFLFU-UHFFFAOYSA-J	No	-3.5	173.912	-4
63361	B 115			C18H16Cl4N2O2	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CC(C(Cl)(Cl)Cl)O.Cl	INXOIIKPAHPHFX-UHFFFAOYSA-N	Yes	NA	433.994	0
135529386	AS94			C26H31N7O6	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OCC(=O)NC4=CC=C(C=C4)C(=O)OCC	BVABUBJIQWDRNZ-UHFFFAOYSA-N	No	2.8	537.234	0
7591	Ethyl phenylcarbamate			C9H11NO2	CCOC(=O)NC1=CC=CC=C1	LBKPGNUOUPTQKA-UHFFFAOYSA-N	No	2.3	165.079	0
129704212	benzoyl-isoleucyl-glutamyl-glycyl-arginyl-p-nitroanilide			C46H62N16O17	CCC(C)C(C(=O)C1=CC=CC=C1)(C(=O)OC2=C(C=CC(=C2)[N+](=O)[O-])NOC(=O)C(CCCN=C(N)N)(N)OC(=O)CNC(=O)CCC(C(=O)NCC(=O)OC(CCCN=C(N)N)(C(=O)ONC3=CC=C(C=C3)[N+](=O)[O-])N)N)N	UGDOIIQLKAYEHO-UHFFFAOYSA-N	No	0.8	1110.448	0
181625	Prednisolone metasulfobenzoate			C28H32O9S	CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)O)O)CCC5=CC(=O)C=CC35C)O	WVKSUFYQOHQCMM-YGZHYJPASA-N	No	2.8	544.177	0
102959	3247-75-4		HMDB0002643	C9H10O4	C1=CC(=CC(=C1)O)C(CC(=O)O)O	KHTAGVZHYUZYMF-UHFFFAOYSA-N	No	-0.4	182.058	0
16241	Methyltriethoxysilane			C7H18O3Si	CCO[Si](C)(OCC)OCC	CPUDPFPXCZDNGI-UHFFFAOYSA-N	No	NA	178.103	0
11367	Diloxanide	D07844		C9H9Cl2NO2	CN(C1=CC=C(C=C1)O)C(=O)C(Cl)Cl	GZZZSOOGQLOEOB-UHFFFAOYSA-N	No	2	233.001	0
19529	DILOXANIDE FUROATE	"C07637;D02480"	HMDB0015684	C14H11Cl2NO4	CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl	BDYYDXJSHYEDGB-UHFFFAOYSA-N	No	3.4	327.007	0
129636432	iron tartrate			C4H6FeO6	C(C(C(=O)O)O)(C(=O)O)O.[Fe]	KBPZVLXARDTGGD-UHFFFAOYSA-N	Yes	NA	205.951	0
10243	Quinoline-4-carboxylic acid	C06414		C10H7NO2	C1=CC=C2C(=C1)C(=CC=N2)C(=O)O	VQMSRUREDGBWKT-UHFFFAOYSA-N	No	0.5	173.048	0
6436116	Temarotene			C23H28	CC(=CC1=CC=CC=C1)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	MUJQTAMVZYFLCR-BMRADRMJSA-N	No	7.9	304.219	0
6439236	Ro-14-6113			C23H28O	CC(=CC1=CC=C(C=C1)O)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	CIECIINGNIMHEN-JQIJEIRASA-N	No	7.6	320.214	0
145735	Hexasulphan			C8H18O6S2	CS(=O)(=O)OCCCCCCOS(=O)(=O)C	WZOJEWBBWCYINS-UHFFFAOYSA-N	No	0.2	274.054	0
98932	13031-76-0			C4H8O3S	C1CS(=O)(=O)CC1O	AMXKVIWWXBYXRS-UHFFFAOYSA-N	No	-0.9	136.019	0
44148541	Peptide 399			C54H105N13O10	CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)N	DKHHZKDYCNRLEJ-NVAZTIMOSA-N	No	-0.8	1095.811	0
135476791	Pralidoxime mesylate	D05590		C8H12N2O4S	C[N+]1=CC=CC=C1C=NO.CS(=O)(=O)[O-]	WWZYJJGFUIAWNW-UHFFFAOYSA-N	Yes	NA	232.052	0
14210	OMETHOATE	C18662		C5H12NO4PS	CNC(=O)CSP(=O)(OC)OC	PZXOQEXFMJCDPG-UHFFFAOYSA-N	No	-0.9	213.022	0
8916	Decylamine			C10H23N	CCCCCCCCCCN	MHZGKXUYDGKKIU-UHFFFAOYSA-N	No	4.2	157.183	0
24181152	1-Decanamine, hydrochloride			C10H24ClN	CCCCCCCCCCN.Cl	RMKNCYHVESPYFD-UHFFFAOYSA-N	Yes	NA	193.16	0
67996	4-(Trifluoromethyl)benzaldehyde			C8H5F3O	C1=CC(=CC=C1C=O)C(F)(F)F	BEOBZEOPTQQELP-UHFFFAOYSA-N	No	2.6	174.029	0
66672446	tetrahydroindazolone			C7H8N2O	C1C=CC=C2C1C(=O)NN2	QPNLUIFEKCYQHR-UHFFFAOYSA-N	No	0.8	136.064	0
5359407	FULVIC ACID			C14H12O8	CC1(CC2=C(CO1)C(=O)C3=C(C(=C(C=C3O2)O)O)C(=O)O)O	FCYKAQOGGFGCMD-UHFFFAOYSA-N	No	0.3	308.053	0
64113	Mandrax			C33H36ClN3O2	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl	WDGXQSVUSMTYNG-UHFFFAOYSA-N	Yes	NA	541.25	0
71120	Naaxia			C11H16N2O8	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O	OPVPGKGADVGKTG-NKWVEPMBSA-N	No	-2.1	304.091	0
10469765	ara-DMAP			C12H17N5O4	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O	WVGPGNPCZPYCLK-QRKAXHLRSA-N	No	-0.2	295.128	0
69221	Methyl glycinate			C3H7NO2	COC(=O)CN	KQSSATDQUYCRGS-UHFFFAOYSA-N	No	-0.8	89.048	0
71300410	Gadoterate			C16H24GdN4O8-	C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	GFSTXYOTEVLASN-UHFFFAOYSA-J	Yes	NA	558.084	-1
123698	Eperisone hydrochloride	D01671		C17H26ClNO	CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl	GTAXGNCCEYZRII-UHFFFAOYSA-N	Yes	NA	295.17	0
48178	D 266			C19H27N3O4S2	CCOS(=O)(=O)[O-].CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3	NYZBJKVPWHHEOI-UHFFFAOYSA-M	Yes	NA	425.144	0
66985	2-[2-(3-aminopropoxy)ethoxy]ethanol			C7H17NO3	C(CN)COCCOCCO	DCZMLYRQHBZWLZ-UHFFFAOYSA-N	No	-1.3	163.121	0
39528	SUPIDIMIDE			C12H12N2O4S	C1CC(C(=O)NC1)N2C(=O)C3=CC=CC=C3S2(=O)=O	QQWLXNMPPFCVCD-UHFFFAOYSA-N	No	0.5	280.052	0
5462331	Erythromycin E			C37H65NO14	CCC1C(C(C(C(=O)C(CC(C(C(C2C(COC3(O2)CC(C(C(O3)C)O)(C)OC)C(=O)O1)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)O)(C)O	PRUSTPADOGZAML-PWCWPZNUSA-N	No	1.7	747.441	0
114919	Erythromycin 2'-acetate	C21595		C39H69NO14	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)C)(C)O)C)C)O)(C)O	CVBHEIRZLPKMSH-SNWVVRALSA-N	No	3.3	775.472	0
51348	Beclobrate			C20H23ClO3	CCC(C)(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl	YWQGBCXVCXMSLJ-UHFFFAOYSA-N	No	5.8	346.134	0
5478003	Apocarotenal	C19728		C30H40O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C	DFMMVLFMMAQXHZ-DOKBYWHISA-N	No	9.4	416.308	0
3034035	Piridoxylate			C20H26N2O12	CC1=NC=C(C(=C1O)CO)COC(C(=O)O)O.CC1=NC=C(C(=C1OC(C(=O)O)O)CO)CO	TWVSQBMULZSRIJ-UHFFFAOYSA-N	Yes	NA	486.149	0
72396	Gentamicin C1a	C00908		C19H39N5O7	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)N)N)O	VEGXETMJINRLTH-BOZYPMBZSA-N	No	-5	449.285	0
56329	CILAZAPRIL MONOHYDRATE	D01069		C22H33N3O6	CCOC(=O)C(CCC1=CC=CC=C1)NC2CCCN3CCCC(N3C2=O)C(=O)O.O	JQRZBPFGBRIWSN-YOTVLOEGSA-N	Yes	NA	435.237	0
683	1,3-biphosphoglycerate		"HMDB0001270;HMDB0062758"	C3H8O10P2	C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O	LJQLQCAXBUHEAZ-UHFFFAOYSA-N	No	-3.9	265.959	0
126545	Glutaryl-2-(hydroxymethyl)anthraquinone			C20H16O6	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)COC(=O)CCCC(=O)O	GAOGYGSGSZCEKH-UHFFFAOYSA-N	No	3	352.095	0
5487426	TIOTROPIUM BROMIDE			C19H22BrNO4S2	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Br-]	DQHNAVOVODVIMG-RGECMCKFSA-M	Yes	NA	471.017	0
642197	trans-1,4-Dichloro-2-butene	C19398		C4H6Cl2	C(C=CCCl)Cl	FQDIANVAWVHZIR-OWOJBTEDSA-N	No	1.7	123.985	0
21945	Methenamine hippurate	D00855		C15H21N5O3	C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(=O)NCC(=O)O	ROAIXOJGRFKICW-UHFFFAOYSA-N	Yes	NA	319.164	0
16130395	229030-20-0			C90H141N33O18S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	IMOHHNXUCDZLKM-ADZSTZGASA-N	No	-6.4	2036.057	0
6101852	methyl (S)-phenyl[(R)-piperidin-2-yl]acetate			C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	DUGOZIWVEXMGBE-OLZOCXBDSA-N	No	0.2	233.142	0
135659057	Allomaron			C22H16Br2N4O4	CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br.C1=NNC2=C1C(=O)NC=N2	MYCGQBIGBSKSLQ-UHFFFAOYSA-N	Yes	NA	559.952	0
2016	3,6-Diamino-10-methylacridinium			C14H14N3+	C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N	XSIOKTWDEOJMGG-UHFFFAOYSA-O	No	2.3	224.119	1
6436001	Dalvastatin			C24H31FO3	CC1=C(C=CC(=C1)C2=C(C(CC(C2)(C)C)(C)C)C=CC3CC(CC(=O)O3)O)F	VDSBXXDKCUBMQC-HNGSOEQISA-N	No	5	386.226	0
73350192	Dihydrocyclosporin			C62H113N11O12	CCCCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)CC)O	TYFOVYYNQGNDKH-KCLVVAEESA-N	No	8.2	1203.857	0
129630651	oxonal			C9H8O2	C1=CC=COC(=CC=C1)C=O	PRVVWCZMKNQLTQ-UHFFFAOYSA-N	No	1.7	148.052	0
6328648	Octylsilane			C8H17Si	CCCCCCCC[Si]	GHBKQPVRPCGRAQ-UHFFFAOYSA-N	No	NA	141.11	0
4944	propoxur	"C14334;D08442"		C11H15NO3	CC(C)OC1=CC=CC=C1OC(=O)NC	ISRUGXGCCGIOQO-UHFFFAOYSA-N	No	1.5	209.105	0
30536	Methylcarbamic acid			C2H5NO2	CNC(=O)O	UFEJKYYYVXYMMS-UHFFFAOYSA-N	No	-0.4	75.032	0
76957583	UNII-9FEM1MON3P			C60H86O18	CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CCCO5)C)C)O)C)OC6CC7C(C(CC8C(O7)CC=CCC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)C=CC(CO)O)O)O)(OC6C1)C	RWSYPPRKMNWNII-VYQNUHOXSA-N	No	3.4	1094.581	0
121587	Galanthamine hydrobromide	D02173		C17H22BrNO3	CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O.Br	QORVDGQLPPAFRS-XPSHAMGMSA-N	Yes	NA	367.078	0
6440651	Metoprolol fumarate	D05011		C34H54N2O10	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.C(=CC(=O)O)C(=O)O	BRIPGNJWPCKDQZ-WXXKFALUSA-N	Yes	NA	650.378	0
154101	Dexmethylphenidate	D07806	HMDB0015647	C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	DUGOZIWVEXMGBE-CHWSQXEVSA-N	No	0.2	233.142	0
54689800	COUMAFURYL	C18599		C17H14O5	CC(=O)CC(C1=CC=CO1)C2=C(C3=CC=CC=C3OC2=O)O	JFIXKFSJCQNGEK-UHFFFAOYSA-N	No	1.8	298.084	0
54678504	COUMATETRALYL	C16806		C19H16O3	C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O	ULSLJYXHZDTLQK-UHFFFAOYSA-N	No	4.1	292.11	0
6719	Diphacinone	"D07136;C18698"		C23H16O3	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O	JYGLAHSAISAEAL-UHFFFAOYSA-N	No	3.7	340.11	0
66706	Thiochrome			C12H14N4OS	CC1=C(SC2=NC3=NC(=NC=C3CN12)C)CCO	GTQXMAIXVFLYKF-UHFFFAOYSA-N	No	0.6	262.089	0
11137	3-Nitrophenol	C14418		C6H5NO3	C1=CC(=CC(=C1)O)[N+](=O)[O-]	RTZZCYNQPHTPPL-UHFFFAOYSA-N	No	2	139.027	0
92400	Zofenopril	D08688		C22H23NO4S2	CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)O)SC3=CC=CC=C3	IAIDUHCBNLFXEF-MNEFBYGVSA-N	No	4.4	429.107	0
54797	ZOFENOPRIL CALCIUM			C22H22NO4S2-	CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3	IAIDUHCBNLFXEF-MNEFBYGVSA-M	No	5	428.099	-1
65105	Methyl L-leucinate			C7H15NO2	CC(C)CC(C(=O)OC)N	QVDXUKJJGUSGLS-LURJTMIESA-N	No	0.9	145.11	0
443873	temocapril hydrochloride	D01119		C23H29ClN2O5S2	CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3.Cl	XDDQNOKKZKHBIX-ASBZXGSUSA-N	Yes	NA	512.121	0
78002	1-Dodecyl-1H-imidazole			C15H28N2	CCCCCCCCCCCCN1C=CN=C1	JMTFLSQHQSFNTE-UHFFFAOYSA-N	No	5.5	236.225	0
18137	Phenyltrimethoxysilane			C9H14O3Si	CO[Si](C1=CC=CC=C1)(OC)OC	ZNOCGWVLWPVKAO-UHFFFAOYSA-N	No	NA	198.071	0
13140	Acryloyl chloride			C3H3ClO	C=CC(=O)Cl	HFBMWMNUJJDEQZ-UHFFFAOYSA-N	No	1.4	89.987	0
128820	N-Depropylpropafenone		"HMDB0060642;HMDB0060960"	C18H21NO3	C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2OCC(CN)O	HIGKMVIPYOFHBP-UHFFFAOYSA-N	No	1.9	299.152	0
1354	m-Chlorophenylbiguanide	C13646		C8H10ClN5	C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N	DIHXJZHAIHGSAW-UHFFFAOYSA-N	No	0.5	211.062	0
5359277	6-CHLOROPURINE			C5H3ClN4	C1=NC2=C(N1)C(=NC=N2)Cl	ZKBQDFAWXLTYKS-UHFFFAOYSA-N	No	1.2	154.005	0
449193	Roflumilast	D05744		C17H14Cl2F2N2O3	C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F	MNDBXUUTURYVHR-UHFFFAOYSA-N	No	4.6	402.035	0
46782978	Tauroursodeoxycholic acid sodium salt			C26H44NNaO6S	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]	IYPNVUSIMGAJFC-JUWYWQLMSA-M	Yes	NA	521.279	0
90478527	UNII-4N9535CHEK			C26H44NNaO6S	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C.[Na+]	VNQXUJQHLHHTRC-WMWRQJSFSA-M	Yes	NA	521.279	0
70686868	TAUROHYODEOXYCHOLATE			C26H45NO6S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	HMXPOCDLAFAFNT-YPDMODCHSA-N	No	3.6	499.297	0
16129665	Secrepan			C130H219N43O42	CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=NC=CN2)N	KKNIUBFRGPFELP-UHFFFAOYSA-N	No	-13.4	3055.636	0
32874	ADM hydrochloride			C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-FGBJBKNOSA-N	Yes	NA	579.151	0
125301	502U83			C21H25NO4	CC(CO)(CO)NCC1=C2C=CC=CC2=C(C3=CC=CC=C31)OCCO	JPCHHZXQVHSGGC-UHFFFAOYSA-N	No	2	355.178	0
11098767	Metamelfalan			C13H18Cl2N2O2	C1=CC(=CC(=C1)N(CCCl)CCCl)CC(C(=O)O)N	QDGAVODICPCDMU-LBPRGKRZSA-N	No	-0.5	304.075	0
1322	1,2-DIMETHYLHYDRAZINE	C19176		C2H8N2	CNNC	DIIIISSCIXVANO-UHFFFAOYSA-N	No	-0.4	60.069	0
445929	Galacturonan		HMDB0003363	C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-BKBMJHBISA-N	No	-2.3	194.043	0
19067267	thexyldimethylsilyl ether			C16H38OSi2	CC(C)C(C)(C)[Si](C)(C)O[Si](C)(C)C(C)(C)C(C)C	RQQWVNXRKRSUCC-UHFFFAOYSA-N	No	NA	302.246	0
5280845	Phylloquinone oxide	C05849	HMDB0002972	C31H46O3	CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)C	KUTXFBIHPWIDJQ-LKUDQCMESA-N	No	10.1	466.345	0
135495920	Phosphocreatinine		HMDB0041624	C4H8N3O4P	CN1CC(=O)NC1=NP(=O)(O)O	HIPLEPXPNLWKCQ-UHFFFAOYSA-N	No	-2.2	193.025	0
624683	5-Phenyl-2-phenylthio-cyclohexanone			C18H18OS	C1CC(C(=O)CC1C2=CC=CC=C2)SC3=CC=CC=C3	KWJLIEVAQPLKGV-UHFFFAOYSA-N	No	4.5	282.108	0
7843	BUTANE	"D03186;C21390"		C4H10	CCCC	IJDNQMDRQITEOD-UHFFFAOYSA-N	No	2.9	58.078	0
6902	D-arabinopyranose	C00216		C5H10O5	C1C(C(C(C(O1)O)O)O)O	SRBFZHDQGSBBOR-ZRMNMSDTSA-N	No	-2.5	150.053	0
94144	5alpha-Androstane	C01554		C19H32	CC12CCCC1C3CCC4CCCCC4(C3CC2)C	QZLYKIGBANMMBK-UGCZWRCOSA-N	No	7.6	260.25	0
439357	alpha-D-galactose	"C00984;D04291"	"HMDB0000143;HMDB0033704"	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-PHYPRBDBSA-N	No	-2.6	180.063	0
64689	beta-D-glucose	C00221	HMDB0000516	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-VFUOTHLCSA-N	No	-2.6	180.063	0
439685	D-Pyroglutamic acid	C02237		C5H7NO3	C1CC(=O)NC1C(=O)O	ODHCTXKNWHHXJC-GSVOUGTGSA-N	No	-0.8	129.043	0
11850	dulcitol	C01697	HMDB0000107	C6H14O6	C(C(C(C(C(CO)O)O)O)O)O	FBPFZTCFMRRESA-GUCUJZIJSA-N	No	-3.1	182.079	0
8468	Vanillic acid	C06672	HMDB0000484	C8H8O4	COC1=C(C=CC(=C1)C(=O)O)O	WKOLLVMJNQIZCI-UHFFFAOYSA-N	No	1.4	168.042	0
11970	2-Hydroxyphenylacetic acid	C05852	HMDB0000669	C8H8O3	C1=CC=C(C(=C1)CC(=O)O)O	CCVYRRGZDBSHFU-UHFFFAOYSA-N	No	0.9	152.047	0
5460677	Ribonic acid	C01685	HMDB0000867	C5H10O6	C(C(C(C(C(=O)O)O)O)O)O	QXKAIJAYHKCRRA-BXXZVTAOSA-N	No	-2.7	166.048	0
445858	ferulic acid	C01494	"HMDB0000954;HMDB0125096"	C10H10O4	COC1=C(C=CC(=C1)C=CC(=O)O)O	KSEBMYQBYZTDHS-HWKANZROSA-N	No	1.5	194.058	0
564	6-aminohexanoic acid	"C02378;D00160"	HMDB0001901	C6H13NO2	C(CCC(=O)O)CCN	SLXKOJJOQWFEFD-UHFFFAOYSA-N	No	-3	131.095	0
3085666	L-Gluconic acid			C6H12O7	C(C(C(C(C(C(=O)O)O)O)O)O)O	RGHNJXZEOKUKBD-KLVWXMOXSA-N	No	-3.4	196.058	0
76720	2,5-Furandicarboxylic acid	C20450	HMDB0004812	C6H4O5	C1=C(OC(=C1)C(=O)O)C(=O)O	CHTHALBTIRVDBM-UHFFFAOYSA-N	No	0.7	156.006	0
450268	3-hydroxyhippuric acid		HMDB0006116	C9H9NO4	C1=CC(=CC(=C1)O)C(=O)NCC(=O)O	XDOFWFNMYJRHEW-UHFFFAOYSA-N	No	0	195.053	0
7247	1,2,4-TRIMETHYLBENZENE	C14533	HMDB0013733	C9H12	CC1=CC(=C(C=C1)C)C	GWHJZXXIDMPWGX-UHFFFAOYSA-N	No	3	120.094	0
7406	CUMENE	C14396	HMDB0034029	C9H12	CC(C)C1=CC=CC=C1	RWGFKTVRMDUZSP-UHFFFAOYSA-N	No	3.7	120.094	0
31278	BUTYL STEARATE	D10681	HMDB0040290	C22H44O2	CCCCCCCCCCCCCCCCCC(=O)OCCCC	ULBTUVJTXULMLP-UHFFFAOYSA-N	No	9.8	340.334	0
12160	4-Ethyltoluene			C9H12	CCC1=CC=C(C=C1)C	JRLPEMVDPFPYPJ-UHFFFAOYSA-N	No	3.6	120.094	0
12100	3-Ethyltoluene	C14522	HMDB0059848	C9H12	CCC1=CC=CC(=C1)C	ZLCSFXXPPANWQY-UHFFFAOYSA-N	No	3.6	120.094	0
85782	3,4-Dihydroxymandelic acid	C05580	HMDB0001866	C8H8O5	C1=CC(=C(C=C1C(C(=O)O)O)O)O	RGHMISIYKIHAJW-UHFFFAOYSA-N	No	-0.6	184.037	0
24972323	3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid		HMDB0060737	C11H14O4	CC(CC1=CC(=C(C=C1)O)OC)C(=O)O	XUQXZROVMZNKPO-UHFFFAOYSA-N	No	1.2	210.089	0
151266	6-Deoxyglucitol			C6H14O5	CC(C(C(C(CO)O)O)O)O	SKCKOFZKJLZSFA-JGWLITMVSA-N	No	-2	166.084	0
17787041	2-Hydroxy-2-pentenoic acid			C5H8O3	CCC=C(C(=O)O)O	IISXAOCGJOIGLD-ARJAWSKDSA-N	No	0.9	116.047	0
31354	Triethyl thiophosphate			C6H15O3PS	CCOP(=S)(OCC)OCC	QTPJMTACJMLPLL-UHFFFAOYSA-N	No	2.3	198.048	0
220987	2,5-dimethylphenyl phenyl sulfone			C14H14O2S	CC1=CC(=C(C=C1)C)S(=O)(=O)C2=CC=CC=C2	WOTFCARJUHUAST-UHFFFAOYSA-N	No	3.4	246.071	0
444305	87-69-4	"C00898;D00103"		C4H6O6	C(C(C(=O)O)O)(C(=O)O)O	FEWJPZIEWOKRBE-JCYAYHJZSA-N	No	-1.9	150.016	0
439204	D-Lyxulose	C00310	HMDB0003371	C5H10O5	C1C(C(C(O1)(CO)O)O)O	LQXVFWRQNMEDEE-OVEKKEMJSA-N	No	-2.2	150.053	0
6119	2-Aminoisobutyric acid	C03665	HMDB0001906	C4H9NO2	CC(C)(C(=O)O)N	FUOOLUPWFVMBKG-UHFFFAOYSA-N	No	-2.8	103.063	0
439373	1128-23-0	C01040	HMDB0003466	C6H10O6	C(C(C1C(C(C(=O)O1)O)O)O)O	SXZYCXMUPBBULW-SKNVOMKLSA-N	No	-2	178.048	0
5459879	Sedoheptulose			C7H14O7	C(C(C(C(C(C(=O)CO)O)O)O)O)O	HSNZZMHEPUFJNZ-SHUUEZRQSA-N	No	-3.9	210.074	0
439645	D-altro-Heptulose	C02076		C7H14O7	C(C1C(C(C(C(O1)(CO)O)O)O)O)O	HAIWUXASLYEWLM-QTSLKERKSA-N	No	-2.9	210.074	0
439709	beta-D-fructofuranose	C02336		C6H12O6	C(C1C(C(C(O1)(CO)O)O)O)O	RFSUNEUAIZKAJO-ARQDHWQXSA-N	No	-2.3	180.063	0
871	maltotriose	C00420	HMDB0038852	C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-UHFFFAOYSA-N	No	-6.9	504.169	0
52925144	1-docosanoyl-glycero-3-phosphoethanolamine		HMDB0011520	C27H56NO7P	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	NYSQCLMCGRAJJQ-AREMUKBSSA-N	No	5.6	537.379	0
53480467	1-meadoyl-glycero-3-phosphocholine		HMDB0010393	C28H52NO7P	CCCCCCCCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	YHGXYYIGHBPDMX-BUTFDPNWSA-N	No	5.4	545.348	0
52924051	LysoPC(20:1(11Z))		HMDB0010391	C28H56NO7P	CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	YYSFWGQAKJTHRE-MEOKJUQFSA-N	No	6.8	549.379	0
12736	DODECANEDIOIC ACID	C02678	HMDB0000623	C12H22O4	C(CCCCCC(=O)O)CCCCC(=O)O	TVIDDXQYHWJXFK-UHFFFAOYSA-N	No	3.2	230.152	0
20849429	Homoanserine		HMDB0005767	C11H18N4O3	CN1C=NC=C1CC(C(=O)O)NC(=O)CCCN	HXBKNURIXGGFCX-VIFPVBQESA-N	No	-3.7	254.138	0
151008	N-Palmitoylglycine		HMDB0013034	C18H35NO3	CCCCCCCCCCCCCCCC(=O)NCC(=O)O	KVTFEOAKFFQCCX-UHFFFAOYSA-N	No	6.5	313.262	0
5280884	prostaglandin J2	C05957	HMDB0002710	C20H30O4	CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O	UQOQENZZLBSFKO-POPPZSFYSA-N	No	3.6	334.214	0
27929	Glycoursodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-UHFFFAOYSA-N	No	4.3	449.314	0
9547068	18:0 LYSO-PE	C21484	HMDB0011130	C23H48NO7P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	BBYWOYAFBUOUFP-JOCHJYFZSA-N	No	3.4	481.317	0
53481571	LEUKOTRIENE D5		HMDB0012994	C25H38N2O6S	CCC=CCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N	RWLDHKGRPLNPBN-DSJHTHEWSA-N	No	0.7	494.245	0
53480944	LysoPE(0:0/22:5(7Z,10Z,13Z,16Z,19Z))		HMDB0011495	C27H46NO7P	CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COP(=O)(O)OCCN	KZXGPOLABXFBDK-SCFYABBUSA-N	No	1.9	527.301	0
53480473	1-osbondoyl-glycero-3-phosphocholine		HMDB0010402	C30H52NO7P	CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	YBUXFQUGNPBZPS-YNBHEIDWSA-N	No	5.3	569.348	0
123747	Norepinephrine sulfate		HMDB0002062	C8H11NO6S	C1=CC(=C(C=C1C(CN)O)O)OS(=O)(=O)O	CVJMZWLHUCMEKO-ZETCQYMHSA-N	No	-4.1	249.031	0
5283344	4-Hydroxynonenal	C21642	HMDB0004362	C9H16O2	CCCCCC(C=CC=O)O	JVJFIQYAHPMBBX-FNORWQNLSA-N	No	1.7	156.115	0
440650	D-glucuronic acid 1-phosphate		HMDB0003976	C6H11O10P	C1(C(C(OC(C1O)OP(=O)(O)O)C(=O)O)O)O	AIQDYKMWENWVQJ-AQKNRBDQSA-N	No	-3.4	274.009	0
25561	Acetylglutamine		HMDB0006029	C7H12N2O4	CC(=O)NC(CCC(=O)N)C(=O)O	KSMRODHGGIIXDV-UHFFFAOYSA-N	No	-1.4	188.08	0
19	2,3-Dihydroxybenzoic acid	C00196	HMDB0000397	C7H6O4	C1=CC(=C(C(=C1)O)O)C(=O)O	GLDQAMYCGOIJDV-UHFFFAOYSA-N	No	1.2	154.027	0
152455	Asp-tyr			C13H16N2O6	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CC(=O)O)N)O	NALWOULWGHTVDA-UWVGGRQHSA-N	No	-4.4	296.101	0
7020179	H-TYR-GLN-OH			C14H19N3O5	C1=CC(=CC=C1CC(C(=O)NC(CCC(=O)N)C(=O)O)N)O	UBAQSAUDKMIEQZ-QWRGUYRKSA-N	No	-4.2	309.132	0
832	4-oxo-O-phosphonohomoserine		HMDB0012250	C4H8NO7P	C(C(C(=O)O)N)C(=O)OP(=O)(O)O	IXZNKTPIYKDIGG-UHFFFAOYSA-N	No	-5.2	213.004	0
6238	hydroxyprogesterone	"C01176;D08052"	HMDB0000374	C21H30O3	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	DBPWSSGDRRHUNT-CEGNMAFCSA-N	No	3.2	330.219	0
1237	NORMETANEPHRINE		HMDB0000819	C9H13NO3	COC1=C(C=CC(=C1)C(CN)O)O	YNYAYWLBAHXHLL-UHFFFAOYSA-N	No	-0.9	183.09	0
53479854	GPEtn(22:1/15:0)		HMDB0009516	C42H82NO8P	CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN	REDKBACMQCHVMH-LQOXNGKESA-N	No	12	759.578	0
52923613	PC(22:4(7Z,10Z,13Z,16Z)/14:0)		HMDB0008623	C44H80NO8P	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	FHBLNLYBVANDFG-CCHOKCMJSA-N	No	12.6	781.562	0
6430713	1-methylthio-2-propanone		HMDB0040170	C4H8OS	CC(=O)CSC	UKFADLGENFFWHR-UHFFFAOYSA-N	No	0.6	104.03	0
91486	Sphinganine	C00836	HMDB0000269	C18H39NO2	CCCCCCCCCCCCCCCC(C(CO)N)O	OTKJDMGTUTTYMP-ZWKOTPCHSA-N	No	5.8	301.298	0
11593	Acetoxyacetone		HMDB0034466	C5H8O3	CC(=O)COC(=O)C	DBERHVIZRVGDFO-UHFFFAOYSA-N	No	-0.1	116.047	0
122121	phytosphingosine	C12144	HMDB0004610	C18H39NO3	CCCCCCCCCCCCCCC(C(C(CO)N)O)O	AERBNCYCJBRYDG-KSZLIROESA-N	No	4.6	317.293	0
53480475	LPC(22:5)		HMDB0010403	C30H52NO7P	CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	BIEOSECQPGGZMF-NAIWXXGBSA-N	No	5.1	569.348	0
122312	Coprocholic acid		HMDB0000601	C27H46O5	CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	CNWPIIOQKZNXBB-VCVMUKOKSA-N	No	5.2	450.335	0
439165	glucose 1-phosphate		"HMDB0000645;HMDB0001586"	C6H13O9P	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O	HXXFSFRBOHSIMQ-GASJEMHNSA-N	No	-3.8	260.03	0
29981063	Homovanillic acid sulfate		HMDB0011719	C9H10O7S	COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O	IACOAKYXFIWAQN-UHFFFAOYSA-N	No	0	262.015	0
178810	DOPA sulfate		HMDB0002028	C9H11NO7S	C1=CC(=C(C=C1CC(C(=O)O)N)OS(=O)(=O)O)O	SWJDFMNJUOJVPA-LURJTMIESA-N	No	-3.3	277.026	0
6474236	7-methylguanosine			C11H15N5O5	CN1C=[N+](C2=C1C(=NC(=N2)N)[O-])C3C(C(C(O3)CO)O)O	OGHAROSJZRTIOK-KQYNXXCUSA-N	No	-1.1	297.107	0
5283454	n-oleoylethanolamine	C20792	HMDB0002088	C20H39NO2	CCCCCCCCC=CCCCCCCCC(=O)NCCO	BOWVQLFMWHZBEF-KTKRTIGZSA-N	No	6.3	325.298	0
92772	Auxin a		HMDB0038483	C18H32O5	CCC(C)C1CC(C(=C1)C(CC(C(C(=O)O)O)O)O)C(C)CC	RKOUCPMGBBKLNK-UHFFFAOYSA-N	No	2.6	328.225	0
10575381	12-Ketoporrigenin			C27H42O5	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1	AEDBOXCTQDATMF-FBGJJBNLSA-N	No	3.5	446.303	0
123929	pristanic acid		HMDB0000795	C19H38O2	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O	PAHGJZDQXIOYTH-UHFFFAOYSA-N	No	8	298.287	0
25244686	mannosyl-diinositol-phosphorylceramide		HMDB0012256	C62H121NO26P2	CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COP(=O)(O)OC1C(C(C(C(C1O)O)OC2C(C(C(C(O2)CO)OP(=O)(O)OC3C(C(C(C(C3O)O)O)O)O)O)O)O)O)C(C(CCCCCCCCCCCCCC)O)O)O	CPMOABJYWXUZCM-UHFFFAOYSA-N	No	7.1	1357.765	0
449207	CHEMBL183467			C28H31NO4S	CC1CN(CC1C)CCOC2=CC=C(C=C2)C3C(SC4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O	COJFASLRENZFLP-FNZLKOBSSA-N	No	5.9	477.197	0
523679	n-Pentanoic acid, trimethylsilyl ester		HMDB0094681	C18H38O2Si	CCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	SHDTWSQDHLKGEO-UHFFFAOYSA-N	No	NA	314.264	0
552869	Butane, 1,2,3-tris(trimethylsiloxy)-			C13H34O3Si3	CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	YXTPRNAJOICBLA-UHFFFAOYSA-N	No	NA	322.182	0
521635	Trimethylsilyl heptadecanoate		HMDB0094683	C20H42O2Si	CCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	KCEZRIREPDDPDI-UHFFFAOYSA-N	No	NA	342.295	0
49779607	TM-38837			C30H25Cl2F3N4OS	CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(F)F	VQOCBFYUDSBDCZ-UHFFFAOYSA-N	No	9	616.108	0
11393719	SB-747651A			C16H22N8O	CCN1C2=C(C=NC=C2CNC3CCNCC3)N=C1C4=NON=C4N	MBCJUIJWPYUEBX-UHFFFAOYSA-N	No	-0.7	342.192	0
56839178	TP-0903			C24H30ClN7O2S	CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)N(C)C)Cl	YUAALFPUEOYPNX-UHFFFAOYSA-N	No	3.9	515.187	0
3896	lavendustin c			C14H13NO5	C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O	LULATDWLDJOKCX-UHFFFAOYSA-N	No	2.4	275.079	0
19434103	Compound 25			C12H17N3O5S3	CN1C(=CC2=C(S1(=O)=O)C=C(S2)S(=O)(=O)N)CN3CCOCC3	ROAMQROZNBSUQS-UHFFFAOYSA-N	No	-0.7	379.033	0
65366	Baccatin III	C11900		C31H38O11	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C	OVMSOCFBDVBLFW-VHLOTGQHSA-N	No	1.2	586.241	0
449208	Compound 18			C27H29NO4S	CC(COC1=CC=C(C=C1)C2C(SC3=C(O2)C=CC(=C3)O)C4=CC=C(C=C4)O)N5CCCC5	UZOOIPXOYYJULJ-RHLLTPQKSA-N	No	5.5	463.182	0
447994	COMPOUND 9			C21H16FNO7	COC(=O)C1=C(C=CC=C1OCC=CC2=CC(=C(C=C2)F)C3=CC(=NO3)C(=O)O)O	QKHWJUMLYAYZFS-ONEGZZNKSA-N	No	4.1	413.091	0
205101	Compound 22			C20H24N2OS	C1CN(CCC1O)CCCN2C3=CC=CC=C3SC4=CC=CC=C42	DVOZVMGNANFGKF-UHFFFAOYSA-N	No	3.8	340.161	0
449209	CHEMBL180792			C27H29NO4S	CC(COC1=CC=C(C=C1)C2C(SC3=C(O2)C=CC(=C3)O)C4=CC=C(C=C4)O)N5CCCC5	UZOOIPXOYYJULJ-BLIZRMSTSA-N	No	5.5	463.182	0
53307604	CHEMBL1797410			C20H16Cl2F3N3O3	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)CC(=O)NCC3=CN=C(C=C3)OCC(F)(F)F	SOEIDCOJJGHLKZ-UHFFFAOYSA-N	No	4.7	473.052	0
854019	cotinine			C10H12N2O	CN1C(CCC1=O)C2=CN=CC=C2	UIKROCXWUNQSPJ-VIFPVBQESA-N	No	-0.3	176.095	0
2733768	TAURODEOXYCHOLIC ACID		HMDB0000896	C26H45NO6S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	AWDRATDZQPNJFN-VAYUFCLWSA-N	No	3.6	499.297	0
53480922	LysoPE(0:0/16:0)		HMDB0011473	C21H44NO7P	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN	CKPBBEOJHAPPBT-HXUWFJFHSA-N	No	2.4	453.286	0
105074	pregnenolone sulfate	C18044	HMDB0060382	C21H32O5S	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C	DIJBBUIOWGGQOP-QGVNFLHTSA-N	No	3.8	396.197	0
32154	Propyzamide	C14333		C12H11Cl2NO	CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl	PHNUZKMIPFFYSO-UHFFFAOYSA-N	No	3.2	255.022	0
53480932	LPE(20:2)		HMDB0011483	C25H48NO7P	CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN	NHBRVTKHMMOYTG-XBJNFHHOSA-N	No	2.9	505.317	0
521638	Hexadecanoic acid, trimethylsilyl ester			C19H40O2Si	CCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	HKNNSWCACQFVIK-UHFFFAOYSA-N	No	NA	328.28	0
102173	O-Trimethylsilylcholesterol			C30H54OSi	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[Si](C)(C)C)C)C	CBVJJGRSRFXUPK-OCBUSCMESA-N	No	NA	458.394	0
73384	Brazilin	C09920		C16H14O5	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O	UWHUTZOCTZJUKC-JKSUJKDBSA-N	No	1.5	286.084	0
107778	Dexanabinol			C25H38O3	CCCCCCC(C)(C)C1=CC2=C(C3CC(=CCC3C(O2)(C)C)CO)C(=C1)O	SSQJFGMEZBFMNV-PMACEKPBSA-N	No	6.4	386.282	0
155763	O-Desmethyl Carvedilol		HMDB0013949	C23H24N2O4	C1=CC=C2C(=C1)C3=C(N2)C=CC=C3OCC(CNCCOC4=CC=CC=C4O)O	XAUKPPPYYOKVQJ-UHFFFAOYSA-N	No	3.9	392.174	0
69877	Cyclooctyl acetate			C10H18O2	CC(=O)OC1CCCCCCC1	VBSHAXJPLHCYTH-UHFFFAOYSA-N	No	3	170.131	0
10567	1,1-Dichloroacetone			C3H4Cl2O	CC(=O)C(Cl)Cl	CSVFWMMPUJDVKH-UHFFFAOYSA-N	No	1.3	125.964	0
21248	Disufene			C22H36I2N4O4S2	C[N+](C)(C)CCNS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NCC[N+](C)(C)C.[I-].[I-]	VKPBGXGREFDOEN-UHFFFAOYSA-L	Yes	NA	738.027	0
10383	3,5-Dimethoxyphenol		HMDB0059966	C8H10O3	COC1=CC(=CC(=C1)O)OC	XQDNFAMOIPNVES-UHFFFAOYSA-N	No	1.6	154.063	0
10474	POTASSIUM SILVER CYANIDE			C2AgKN2	[C-]#N.[C-]#N.[K+].[Ag+]	HKSGQTYSSZOJOA-UHFFFAOYSA-N	Yes	NA	197.875	0
119205	Matairesinol	C10682	HMDB0035698	C20H22O6	COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O	MATGKVZWFZHCLI-LSDHHAIUSA-N	No	3.3	358.142	0
57337	Delmopinol			C16H33NO2	CCCC(CCC)CCCC1COCCN1CCO	QSFOWAYMMZCQNF-UHFFFAOYSA-N	No	4	271.251	0
5061455	Pyrroloquinoline			C11H8N2	C1=CC2=C(C3=C(C=C2)NC=C3)N=C1	ZIUYHTQZEPDUCZ-UHFFFAOYSA-N	No	2.3	168.069	0
1024	methoxatin	C00113	HMDB0013636	C14H6N2O8	C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O	MMXZSJMASHPLLR-UHFFFAOYSA-N	No	-0.1	330.012	0
5460582	aminoxyl			H2NO	N[O]	YLFIGGHWWPSIEG-UHFFFAOYSA-N	No	-1.2	32.014	0
11963580	Potassium ferrocyanate			C6FeK4N6+4	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[K+].[K+].[K+].[K+].[Fe+6]	AWDBHOZBRXWRKS-UHFFFAOYSA-N	Yes	NA	367.808	4
87251	Methanesulfinic acid	C21398		CH4O2S	CS(=O)O	XNEFVTBPCXGIRX-UHFFFAOYSA-N	No	-0.5	79.993	0
91644	Pretilachlor	C14517		C17H26ClNO2	CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	YLPGTOIOYRQOHV-UHFFFAOYSA-N	No	4.1	311.165	0
135494248	Oncopterin			C12H18N6O3	CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)NCCCN)O)O	BBFMPNKVCFIPPX-RCOVLWMOSA-N	No	-2.1	294.144	0
6336554	Clinoptilolite			AlCaH6KNaO3Si	O.O.O.[Na].[Al].[Si].[K].[Ca]	JYIBXUUINYLWLR-UHFFFAOYSA-N	Yes	NA	210.906	0
91663255	Iron sugar			C12H29Fe5Na2O23	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O.O.O.O.[OH-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3]	FWZTTZUKDVJDCM-CEJAUHOTSA-M	Yes	NA	866.764	0
71773	Suplatast Tosilate	D01423		C23H33NO7S2	CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O.CC1=CC=C(C=C1)S(=O)(=O)[O-]	RYVJQEZJUFRANT-UHFFFAOYSA-N	Yes	NA	499.17	0
22096568	dimethylsulfonium			C2H7S+	C[SH+]C	QMMFVYPAHWMCMS-UHFFFAOYSA-O	No	0.9	63.027	1
135499568	Double stranded RNA			C76H98N30O58P8	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OC6C(OC(C6O)N7C=CC(=O)NC7=O)COP(=O)(O)OC8C(OC(C8O)N9C=NC1=C9N=C(NC1=O)N)COP(=O)(O)O)O)O.C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OC6C(OC(C6O)N7C=CC(=O)NC7=O)COP(=O)(O)OC8C(OC(C8O)N9C=NC1=C9N=C(NC1=O)N)COP(=O)(O)O)O)O	RQKBYNZCLOWPDE-UHFFFAOYSA-N	Yes	NA	2606.354	0
62450	2,2'-Methylenediphenyl diisocyanate			C15H10N2O2	C1=CC=C(C(=C1)CC2=CC=CC=C2N=C=O)N=C=O	JIABEENURMZTTI-UHFFFAOYSA-N	No	5.4	250.074	0
10197786	amorphous calcium phosphate			CaH2O5P-	O.[O-]P(=O)([O-])[O-].[Ca+2]	HUSUHZRVLBSGBO-UHFFFAOYSA-K	Yes	NA	152.927	-1
65037	Tuberculostearic acid	C16794	HMDB0004085	C19H38O2	CCCCCCCCC(C)CCCCCCCCC(=O)O	BEOUGZFCUMNGOU-UHFFFAOYSA-N	No	7.7	298.287	0
122831	5-Methylpyrazine-2-carboxylic Acid			C6H6N2O2	CC1=NC=C(N=C1)C(=O)O	RBYJWCRKFLGNDB-UHFFFAOYSA-N	No	0.4	138.043	0
129681234	urea aspartate			C5H7N3O5	C1C(C(=O)ON(OC1=O)C(=O)N)N	HNAOAZLUJIUOPO-UHFFFAOYSA-N	No	-1.8	189.039	0
19743428	ketomethylvaleric acid			C6H10O3	CCCC(C=O)C(=O)O	VNRIWZBKVPOKDE-UHFFFAOYSA-N	No	0.9	130.063	0
77293	Dimethyldioctadecylammonium bromide			C38H80BrN	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Br-]	PSLWZOIUBRXAQW-UHFFFAOYSA-M	Yes	NA	629.547	0
21889567	EtOH chloroform			C3H7Cl3O	CCO.C(Cl)(Cl)Cl	UXTMROKLAAOEQO-UHFFFAOYSA-N	Yes	NA	163.956	0
11757268	Dihydroergosine			C30H39N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	XWMMZDZUHSYSPU-VDPJHPGLSA-N	No	2.1	549.295	0
96588	Benzothiazoline			C7H7NS	C1NC2=CC=CC=C2S1	WOHLSTOWRAOMSG-UHFFFAOYSA-N	No	2.3	137.03	0
2774217	2-Bromoethylamine hydrobromide			C2H7Br2N	C(CBr)N.Br	WJAXXWSZNSFVNG-UHFFFAOYSA-N	Yes	NA	204.892	0
71358229	216499-78-4			C13H16N2O2	CC(=O)NCCC1C=NC2=C1C=C(C=C2)OC	GHOFXYQAYWLVFA-UHFFFAOYSA-N	No	0.7	232.121	0
10298	AURAMINE	C19193		C17H21N3	CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C	JPIYZTWMUGTEHX-UHFFFAOYSA-N	No	4	267.174	0
83696	6-Sulfanilamidoindazole			C13H12N4O2S	C1=CC(=CC=C1N)S(=O)(=O)NC2=CC3=C(C=C2)C=NN3	RLNLIVBLEZDLMZ-UHFFFAOYSA-N	No	2.1	288.068	0
54014996	heptachlorobiphenylol			C12H3Cl7O	C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)O)Cl)Cl)Cl	KUZXWNCWYXHURK-UHFFFAOYSA-N	No	7.3	409.797	0
50102	HEPTACHLOROBIPHENYL			C12H3Cl7	C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	PAYFWJAKKLILIT-UHFFFAOYSA-N	No	7.4	393.802	0
129666673	mannitol phosphate			C6H11O10P	C(C(C(C(C1(C2(OP(=O)(O1)O2)O)O)O)O)O)O	ZDMRULURGVXLOI-QSXKGKRPSA-N	No	-3.7	274.009	0
30692	21564-17-0			C9H6N2S3	C1=CC=C2C(=C1)N=C(S2)SCSC#N	TUBQDCKAWGHZPF-UHFFFAOYSA-N	No	3.1	237.969	0
129274	2-Hydroxycarbamazepine	C16601	HMDB0060651	C15H12N2O2	C1=CC=C2C(=C1)C=CC3=C(N2C(=O)N)C=CC(=C3)O	VPZIYMMSJFWLSP-UHFFFAOYSA-N	No	2.1	252.09	0
70043	4-Benzyloxybenzyl alcohol	C11834		C14H14O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)CO	OEBIVOHKFYSBPE-UHFFFAOYSA-N	No	2.4	214.099	0
7019016	119062-05-4			C19H17NO6	C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC(=O)O)C(=O)O	KSDTXRUIZMTBNV-INIZCTEOSA-N	No	2.2	355.106	0
114687	BHT-OOH			C15H24O3	CC1(C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)OO	FNLSGYWVCGOYGD-UHFFFAOYSA-N	No	3.6	252.173	0
15007	3,5-Di-tert-butyl-4-hydroxybenzoic acid			C15H22O3	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)O	YEXOWHQZWLCHHD-UHFFFAOYSA-N	No	4.4	250.157	0
107736	2607-52-5			C15H22O	CC(C)(C)C1=CC(=C)C=C(C1=O)C(C)(C)C	JJQCWPWUHZFKBN-UHFFFAOYSA-N	No	4.6	218.167	0
881	methane, ion(1-)			CH3-	[CH3-]	LGRLWUINFJPLSH-UHFFFAOYSA-N	No	0.6	15.023	-1
123219	n-Butylhydroperoxide			C4H10O2	CCCCOO	AKUNSTOMHUXJOZ-UHFFFAOYSA-N	No	0.8	90.068	0
9285	Phenazine methosulfate	C00200		C14H14N2O4S	C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.COS(=O)(=O)[O-]	RXGJTUSBYWCRBK-UHFFFAOYSA-M	Yes	NA	306.067	0
163931	114606-56-3			C20H27N5O6	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NC(CO)C3=CC(=C(C=C3)OC)OC)CCOC	VZLFAVFWNOZVFM-ZDUSSCGKSA-N	No	0.5	433.196	0
21584481	DMSO dimethylsulfoxide			C4H12O2S2	CS(=O)C.CS(=O)C	CETRZFQIITUQQL-UHFFFAOYSA-N	Yes	NA	156.028	0
11568	3-Aminophenol	C05058		C6H7NO	C1=CC(=CC(=C1)O)N	CWLKGDAVCFYWJK-UHFFFAOYSA-N	No	0.2	109.053	0
87076445	bis-chloronitrosourea			CHCl2N3O2	C(=O)(NN=O)N(Cl)Cl	UBQKVJZIMQFZFL-UHFFFAOYSA-N	No	0.3	156.945	0
104963	N-Methyl-N-nitrosoguanidine			C2H6N4O	CN(C(=N)N)N=O	NUKQEEMKQGMUQH-UHFFFAOYSA-N	No	0.1	102.054	0
119075	6-Methyleneprogesterone			C22H30O2	CC(=O)C1CCC2C1(CCC3C2CC(=C)C4=CC(=O)CCC34C)C	BKWJSCFKITXBBM-NTNOATJHSA-N	No	3.7	326.225	0
2543	cannabinol	C07580		C21H26O2	CCCCCC1=CC2=C(C(=C1)O)C3=C(C=CC(=C3)C)C(O2)(C)C	VBGLYOIFKLUMQG-UHFFFAOYSA-N	No	6.1	310.193	0
114943	Protoberberine			C17H14N+	C1C[N+]2=CC3=CC=CC=C3C=C2C4=CC=CC=C41	UICBHOXXGLYZJH-UHFFFAOYSA-N	No	3.9	232.113	1
53051	APHOS			C16H14Cl3O5P	CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2	RJUFATJOENABQE-UHFFFAOYSA-N	No	5	421.964	0
11087	2-NITROBENZOIC ACID	C16234		C7H5NO4	C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]	SLAMLWHELXOEJZ-UHFFFAOYSA-N	No	1.5	167.022	0
16682730	phenylmercuric acetate	"C11151;D05464"		C8H8HgO2	CC(=O)O[Hg]C1=CC=CC=C1	XEBWQGVWTUSTLN-UHFFFAOYSA-M	No	NA	338.023	0
199656	Ethylcholine mustard			C6H14ClNO	CCN(CCO)CCCl	ODCWAALEHCNIBY-UHFFFAOYSA-N	No	0.5	151.076	0
6135	primaquine diphosphate	D02126		C15H27N3O9P2	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2.OP(=O)(O)O.OP(=O)(O)O	GJOHLWZHWQUKAU-UHFFFAOYSA-N	Yes	NA	455.122	0
51701	DARODIPINE	D03655		C19H21N3O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC3=NON=C32)C(=O)OCC)C)C	QERUYFVNIOLCHV-UHFFFAOYSA-N	No	4.2	371.148	0
9458	Triflusal	D07142		C10H7F3O4	CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O	RMWVZGDJPAKBDE-UHFFFAOYSA-N	No	2.1	248.03	0
91670	diflucortolone valerate	D01764		C27H36F2O5	CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C	HHJIUUAMYGBVSD-YTFFSALGSA-N	No	4.2	478.253	0
11954369	diflucortolone	D03812		C22H28F2O4	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C)F	OGPWIDANBSLJPC-RFPWEZLHSA-N	No	2.3	394.196	0
25078148	Ovurelin			C62H82N16O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CO)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)C7CCC(=O)N7	DCHIRKIHIUVOFN-AVHLHLRFSA-N	No	1	1242.63	0
34457	PREDNIMUSTINE	"D05602;C19512"		C35H45Cl2NO6	CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=CC35C)O	HFVNWDWLWUCIHC-GUPDPFMOSA-N	No	6	645.262	0
23671663	POTASSIUM LACTATE			C3H5KO3	CC(C(=O)[O-])O.[K+]	PHZLMBHDXVLRIX-UHFFFAOYSA-M	Yes	NA	127.988	0
65464	Benzydamine hydrochloride	D01410		C19H24ClN3O	CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3.Cl	HNNIWKQLJSNAEQ-UHFFFAOYSA-N	Yes	NA	345.161	0
6443236	Domperidone Maleate			C26H28ClN5O6	C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O.C(=CC(=O)O)C(=O)O	OAUUYDZHCOULIO-WLHGVMLRSA-N	Yes	NA	541.173	0
3368	2-fluoro-9-(5-o-phosphonopentofuranosyl)-9h-purin-6-amine			C10H13FN5O7P	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(N=C2N)F	GIUYCYHIANZCFB-UHFFFAOYSA-N	No	-3.1	365.054	0
1646	Homotaurine	"C03349;D06202"		C3H9NO3S	C(CN)CS(=O)(=O)O	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	No	-3.8	139.03	0
114753	Flector	D07818		C20H24Cl2N2O3	C1CCN(C1)CCO.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	DCERVXIINVUMKU-UHFFFAOYSA-N	Yes	NA	410.116	0
23657872	DHEP			C20H24Cl2N2O3	C1CC[NH+](C1)CCO.C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl	DCERVXIINVUMKU-UHFFFAOYSA-N	Yes	NA	410.116	0
76288	2955-88-6			C6H13NO	C1CCN(C1)CCO	XBRDBODLCHKXHI-UHFFFAOYSA-N	No	0.6	115.1	0
76966493	Mipragoside			C76H137N3O31	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)OC(C)C)O)O)O)C(C=CCCCCCCCCCCCCC)O	NBMVYETVBIIWFF-AACOHXQBSA-N	No	5.1	1587.924	0
71741	Ranimustine	D01760		C10H18ClN3O7	COC1C(C(C(C(O1)CNC(=O)N(CCCl)N=O)O)O)O	AHHFEZNOXOZZQA-ZEBDFXRSSA-N	No	-1.7	327.083	0
162558	Desmethylazelastine		HMDB0060534	C21H22ClN3O	C1CC(CCNC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	WRYCMIFVXDQIKN-UHFFFAOYSA-N	No	3.9	367.145	0
74567	N-Cyclohexylaniline			C12H17N	C1CCC(CC1)NC2=CC=CC=C2	TXTHKGMZDDTZFD-UHFFFAOYSA-N	No	3.7	175.136	0
167782	688-57-3	C21396		C8H14N2O6	C(CN(CC(=O)O)CC(=O)O)NCC(=O)O	OUDSFQBUEBFSPS-UHFFFAOYSA-N	No	-5.9	234.085	0
6093170	62-33-9	D00571		C10H12CaN2Na2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]	SHWNNYZBHZIQQV-UHFFFAOYSA-J	Yes	NA	374.001	0
8025	ETHYL FORMATE		HMDB0031229	C3H6O2	CCOC=O	WBJINCZRORDGAQ-UHFFFAOYSA-N	No	0.5	74.037	0
8894	TETRAHYDROPYRAN			C5H10O	C1CCOCC1	DHXVGJBLRPWPCS-UHFFFAOYSA-N	No	0.9	86.073	0
443040	Imide	C10972		C14H12BrNO2	C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br	DEMFUFJSZCRLRV-UHFFFAOYSA-N	No	3.1	305.005	0
5460475	Tellurate			O4Te-2	[O-][Te](=O)(=O)[O-]	XHGGEBRKUWZHEK-UHFFFAOYSA-L	No	NA	193.886	-2
10518	Heptabarbital	C17725	HMDB0015443	C13H18N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2	PAZQYDJGLKSCSI-UHFFFAOYSA-N	No	2	250.132	0
105056	beta-Cft			C16H20FNO2	CN1C2CCC1C(C(C2)C3=CC=C(C=C3)F)C(=O)OC	QUSLQENMLDRCTO-YJNKXOJESA-N	No	2.7	277.148	0
9547569	CB-966			C30H50O3	CCC(CC)(CCCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	DFOWDEBIOXYKFC-UTYBNXLZSA-N	No	6.7	458.376	0
5283335	trans-2-Nonenal			C9H16O	CCCCCCC=CC=O	BSAIUMLZVGUGKX-BQYQJAHWSA-N	No	3.1	140.12	0
114844	Leu-leu-ome			C13H26N2O3	CCCCC(C(=O)NC(CCCC)C(=O)OC)N	CMQIGLGSRAQZAD-QWRGUYRKSA-N	No	1.7	258.194	0
10720	SANTENE		HMDB0038140	C9H14	CC1=C(C2CCC1C2)C	LSIXBBPOJBJQHN-UHFFFAOYSA-N	No	2.2	122.11	0
7519	ANISOLE	C01403	HMDB0033895	C7H8O	COC1=CC=CC=C1	RDOXTESZEPMUJZ-UHFFFAOYSA-N	No	2.1	108.058	0
23676143	Sodium glutamate			C5H8NNaO4	C(CC(=O)[O-])C(C(=O)O)N.[Na+]	LPUQAYUQRXPFSQ-DFWYDOINSA-M	Yes	NA	169.035	0
129676102	histamine glutamate			C10H14N4O4	C1CC(=O)OC2=NC=C(N2OC(=O)C1N)CCN	GCTWHOMOMRGHQY-SSDOTTSWSA-N	No	-1.2	254.102	0
18005505	chloroform CCl4			C2HCl7	C(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl	MVGLBXWFOSHCCP-UHFFFAOYSA-N	Yes	NA	271.787	0
16945	MIREX	C14184	HMDB0059573	C10Cl12	C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl	GVYLCNUFSHDAAW-UHFFFAOYSA-N	No	5.3	545.617	0
6914	2,4,6-TRICHLOROPHENOL	C07098		C6H3Cl3O	C1=C(C=C(C(=C1Cl)O)Cl)Cl	LINPIYWFGCPVIE-UHFFFAOYSA-N	No	3.7	195.925	0
33743	Cyclopenta[cd]pyrene	C19173		C18H10	C1=CC2=C3C(=C1)C=C4C=CC5=C4C3=C(C=C2)C=C5	BZCXQYVNASLLQO-UHFFFAOYSA-N	No	5.5	226.078	0
68626	Fenspiride hydrochloride	D04163		C15H21ClN2O2	C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3.Cl	FIKFLLIUPUVONI-UHFFFAOYSA-N	Yes	NA	296.129	0
192706	Phenserine			C20H23N3O2	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C	PBHFNBQPZCRWQP-QUCCMNQESA-N	No	2.3	337.179	0
6852406	Hyoscine hydrochloride			C17H22ClNO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Cl	KXPXJGYSEPEXMF-WYHSTMEOSA-N	Yes	NA	339.124	0
3086006	74670-75-0			C9H10N2O2S	CCNS(=O)(=O)C1=CC=C(C=C1)C#N	CBGXSOAPJLPXIB-UHFFFAOYSA-N	No	1	210.046	0
104916	Cgs 8216			C16H11N3O	C1=CC=C(C=C1)N2C(=O)C3=C(N2)C4=CC=CC=C4N=C3	XTYGFVVANLMBHE-UHFFFAOYSA-N	No	3.2	261.09	0
6477164	AK 15			C28H42N2O5	CCCCCC=CCC=CCCCCCCCC(=O)OCC1C=CC(O1)N2C=C(C(=O)NC2=O)C	XJTYVEKDCRSMRX-KHPBDVQASA-N	No	6.6	486.309	0
68865	Propacetamol	D07294		C14H20N2O3	CCN(CC)CC(=O)OC1=CC=C(C=C1)NC(=O)C	QTGAJCQTLIRCFL-UHFFFAOYSA-N	No	1.1	264.147	0
13314	Lormetazepam	D01657	HMDB0041919	C16H12Cl2N2O2	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl	FJIKWRGCXUCUIG-UHFFFAOYSA-N	No	2.4	334.028	0
259994	4254-14-2	C02912		C3H8O2	CC(CO)O	DNIAPMSPPWPWGF-GSVOUGTGSA-N	No	-0.9	76.052	0
87274822	dichlorovinylcysteine			C5H7Cl2NO2S	C(C(C(=O)O)NC=C(Cl)Cl)S	LOOLUGGZKYOKBH-VKHMYHEASA-N	No	1.9	214.957	0
60262	Sergolexole			C26H36N2O3	CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC4CCC(CC4)OC)C5=C2C1=CC=C5	RJBJIKXTJIZONR-FTNAIZGWSA-N	No	4.1	424.273	0
31398	N-CHLOROSUCCINIMIDE			C4H4ClNO2	C1CC(=O)N(C1=O)Cl	JRNVZBWKYDBUCA-UHFFFAOYSA-N	No	-0.2	132.993	0
53249583	n-propylthiouracil			C7H10N2OS	CCCN1C(=O)C=CNC1=S	JXDGGKVSZWPQGP-UHFFFAOYSA-N	No	0.7	170.051	0
86291591	THR18			C105H167F3N28O28S2	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C4CCCN4C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCCNC(=N)N)NC(=O)C.C(=O)(C(F)(F)F)O	UNDAPMUKULIMSY-HGKXDEPLSA-N	Yes	NA	2390.193	0
102224102	NBD-Pen			C19H28N5O4	CCCCCC1(CC(CC(N1[O])(C)C)NC2=CC=C(C3=NON=C23)[N+](=O)[O-])C	VSTUKLJBZYNKPA-UHFFFAOYSA-N	No	4.3	390.214	0
54726191	Dolutegravir	D10066		C20H19F2N3O5	CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O	RHWKPHLQXYSBKR-BMIGLBTASA-N	No	2.4	419.129	0
37036	35065-29-3			C12H3Cl7	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	WBHQEUPUMONIKF-UHFFFAOYSA-N	No	7.9	393.802	0
95170	5436-43-1	C18205	HMDB0037547	C12H6Br4O	C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br	XYBSIYMGXVUVGY-UHFFFAOYSA-N	No	6.2	485.711	0
447715	Obeticholic acid	"C15636;D09360"		C26H44O4	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O	ZXERDUOLZKYMJM-ZWECCWDJSA-N	No	5.7	420.324	0
53975001	ketocholesterol			C27H44O2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C=O	JUGXQEJPWDYOJV-CCDZVGGQSA-N	No	7	400.334	0
21593892	azaspiracid			C47H71NO12	CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)C=CCC(O9)C=CCCC(=O)O)C)O)O)C)C	AHFHSIVCLPAESC-SJVADWSCSA-N	No	3.7	841.498	0
6790	Naphthionic acid			C10H9NO3S	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N	NRZRRZAVMCAKEP-UHFFFAOYSA-N	No	1.2	223.03	0
11210478	857064-38-1			C17H14BrN3O	CC(C1=CC=CC=C1)NC(=O)C(=CC2=NC(=CC=C2)Br)C#N	VFUAJMPDXIRPKO-LQELWAHVSA-N	No	3.4	355.032	0
146570	Escitalopram	D07913	HMDB0005028	C20H21FN2O	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	WSEQXVZVJXJVFP-FQEVSTJZSA-N	No	3.2	324.164	0
11201035	PHTPP			C20H11F6N3O	C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)C(F)(F)F	AEZPAUSGTAHLOQ-UHFFFAOYSA-N	No	5.1	423.081	0
9387	Perfluorooctane			C8F18	C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	YVBBRRALBYAZBM-UHFFFAOYSA-N	No	6.5	437.971	0
74483	Perfluorooctanesulfonic acid	C18142	HMDB0059586	C8HF17O3S	C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	YFSUTJLHUFNCNZ-UHFFFAOYSA-N	No	5	499.937	0
69785	Perfluorooctanesulfonamide		HMDB0061740	C8H2F17NO2S	C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	RRRXPPIDPYTNJG-UHFFFAOYSA-N	No	4.8	498.953	0
67734	Perfluorohexanesulfonic acid		HMDB0094700	C6HF13O3S	C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F	QZHDEAJFRJCDMF-UHFFFAOYSA-N	No	3.7	399.944	0
67821	Perfluorononanoic acid		HMDB0061739	C9HF17O2	C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	UZUFPBIDKMEQEQ-UHFFFAOYSA-N	No	5.6	463.971	0
77222	Perfluoroundecanoic acid		HMDB0061743	C11HF21O2	C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	SIDINRCMMRKXGQ-UHFFFAOYSA-N	No	6.9	563.964	0
135423438	Nintedanib	D10481		C31H33N5O4	CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O	CPMDPSXJELVGJG-UHFFFAOYSA-N	No	4.3	539.253	0
213039	Darunavir	D03656	HMDB0015393	C27H37N3O7S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N	CJBJHOAVZSMMDJ-HEXNFIEUSA-N	No	2.9	547.235	0
148192	Atazanavir	D07471	HMDB0015205	C38H52N6O7	CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	AXRYRYVKAWYZBR-GASGPIRDSA-N	No	5.6	704.39	0
54671008	Raltegravir	D06676		C20H21FN6O5	CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F	CZFFBEXEKNGXKS-UHFFFAOYSA-N	No	1.1	444.156	0
150311	Ezetimibe	D01966	HMDB0015108	C24H21F2NO3	C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O	OLNTVTPDXPETLC-XPWALMASSA-N	No	4	409.149	0
44631890	Ketone Ester			C8H16O4	CC(CCOC(=O)CC(C)O)O	AOWPVIWVMWUSBD-RNFRBKRXSA-N	No	-0.1	176.105	0
16133832	Human ghrelin			C149H249N47O42	CCCCCCCC(=O)OCC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC=N3)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)N6CCCC6C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CO)NC(=O)CN	GNKDKYIHGQKHHM-RJKLHVOGSA-N	No	-18.3	3369.883	0
5281792	rosmarinic acid	C01850	"HMDB0003572;HMDB0124941"	C18H16O8	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	DOUMFZQKYFQNTF-WUTVXBCWSA-N	No	2.4	360.085	0
5281793	Salvianolic acid A	C10492		C26H22O10	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C=CC3=CC(=C(C=C3)O)O)O)O	YMGFTDKNIWPMGF-UCPJVGPRSA-N	No	3.9	494.121	0
11683160	Salvianolic acid G		HMDB0041774	C20H18O10	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)CC(=O)O)O)O	KFCMFABBVSIHTB-ZZXKWVIFSA-N	No	1.8	418.09	0
119177	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-UHFFFAOYSA-N	No	4	718.153	0
10964810	1,4-dihydroxynonane			C9H20O2	CCCCCC(CCCO)O	BBKPDHOKNRMWQN-UHFFFAOYSA-N	No	2	160.146	0
65307	surfactin peptide			C53H93N7O13	CC(C)CCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O	NJGWOFRZMQRKHT-VCSJJJAWSA-N	No	8.8	1035.683	0
10229	Phenanthren-9-ol	C11430	HMDB0059801	C14H10O	C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O	DZKIUEHLEXLYKM-UHFFFAOYSA-N	No	3.6	194.073	0
73309	Echinocystic acid	C08942		C30H48O4	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C	YKOPWPOFWMYZJZ-PRIAQAIDSA-N	No	6.9	472.355	0
71312131	9051-97-2			C18H32O14	C1C(C(OC(C1O)OC2C(C(OC(C2O)OC3C(COC(C3O)CO)O)CO)O)CO)O	SPMCUTIDVYCGCK-IIIGWGBSSA-N	No	-4.3	472.179	0
46241268	GS-9620	D11003		C22H30N6O2	CCCCOC1=NC2=C(C(=N1)N)NC(=O)CN2CC3=CC(=CC=C3)CN4CCCC4	VFOKSTCIRGDTBR-UHFFFAOYSA-N	No	2.7	410.243	0
9852981	Ceftaroline fosamil			C22H21N8O8PS4	CCON=C(C1=NSC(=N1)NP(=O)(O)O)C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]	ZCCUWMICIWSJIX-NQJJCJBVSA-N	No	2.3	684.01	0
159325	Torcetrapib	D06195		C26H25F9N2O4	CCC1CC(C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC	CMSGWTNRGKRWGS-NQIIRXRSSA-N	No	7	600.167	0
151068	Caspofungin			C52H88N10O15	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	JYIKNQVWKBUSNH-FMIIYRCSSA-N	No	0.3	1092.643	0
166548	Anidulafungin		HMDB0014506	C58H73N7O17	CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)O)O	JHVAMHSQVVQIOT-MFAJLEFUSA-N	No	2.3	1139.506	0
477468	Micafungin	D08218	HMDB0015272	C56H71N9O23S	CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O	PIEUQSKUWLMALL-YABMTYFHSA-N	No	-1.6	1269.438	0
24812758	Canagliflozin			C24H25FO5S	CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F	XTNGUQKDFGDXSJ-ZXGKGEBGSA-N	No	3.2	444.141	0
115221	Ginkgolide A		HMDB0036862	C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-UHFFFAOYSA-N	No	0.6	408.142	0
65243	Ginkgolide B		HMDB0036861	C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-UHFFFAOYSA-N	No	-0.4	424.137	0
101553595	ginkgolide K			C20H22O9	CC1=C2C(C(C34C25C(=O)OC3CC(C46C(C(=O)OC6O5)O)C(C)(C)C)O)OC1=O	MGXAKXRVQRODDX-GNQXGQJISA-N	No	0.1	406.126	0
66800	Toluylene blue			C15H19ClN4	CC1=CC(=C(C=C1N)N)N=C2C=CC(=[N+](C)C)C=C2.[Cl-]	SRAVWPVICTXESG-UHFFFAOYSA-N	Yes	NA	290.13	0
9854073	CABAZITAXEL	D09755	HMDB0015672	C45H57NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-OAGWZNDDSA-N	No	2.7	835.378	0
13587	3-METHYLFURAN			C5H6O	CC1=COC=C1	KJRRQXYWFQKJIP-UHFFFAOYSA-N	No	1.4	82.042	0
14178854	UNII-I1OSJ03H46			C18H12Cl12	C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl	UGQQAJOWXNCOPY-VBCJEVMVSA-N	No	8	653.711	0
14178853	UNII-8VQI6058B5			C18H12Cl12	C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl	UGQQAJOWXNCOPY-MXYLTYEXSA-N	No	8	653.711	0
26111	Dechlorane plus			C18H12Cl12	C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl	UGQQAJOWXNCOPY-UHFFFAOYSA-N	No	8	653.711	0
11131285	30602-82-5			C19H36O4	CCCCCCC(CC1C(O1)CCCCCCCC(=O)OC)O	JTZNGIXLOGCDSA-UHFFFAOYSA-N	No	5.1	328.261	0
446576	Autoinducer-2	C16421		C5H10BO7-	[B-]1(OC2(C(O1)(C(CO2)O)O)C)(O)O	ACKRRKSNOOISSG-VPENINKCSA-N	No	NA	193.052	-1
12041	ETHYL PYRUVATE		HMDB0031643	C5H8O3	CCOC(=O)C(=O)C	XXRCUYVCPSWGCC-UHFFFAOYSA-N	No	0.4	116.047	0
3307	etizolam	D01514	HMDB0041890	C17H15ClN4S	CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C	VMZUTJCNQWMAGF-UHFFFAOYSA-N	No	2.6	342.071	0
40113	Phenazepam			C15H10BrClN2O	C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3Cl	CGMJQQJSWIRRRL-UHFFFAOYSA-N	No	3.3	347.967	0
118984445	UNII-D933668QVX			C256H381N65O79S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC8=CC=C(C=C8)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC9=CNC=N9)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	WEDIKSVWBUKTRA-WTKGVUNUSA-N	No	-14.3	5823.619	0
5281600	Amentoflavone	C10018	HMDB0030832	C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O	YUSWMAULDXZHPY-UHFFFAOYSA-N	No	5	538.09	0
5281694	Robustaflavone	C10179		C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	BORWSEZUWHQTOK-UHFFFAOYSA-N	No	5	538.09	0
5281607	chrysin	C10028	HMDB0036619	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	RTIXKCRFFJGDFG-UHFFFAOYSA-N	No	2.1	254.058	0
53957771	Cardenolide			C23H34O2	CC12CCCCC1CCC3C2CCC4(C3CCC4C5=CC(=O)OC5)C	JIUWTCXNUNHEGP-GJHPUSIBSA-N	No	6.7	342.256	0
29058	Digitoxigenin digitoxoside			C29H44O7	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O	NQOMDNMTNVQXRR-JHCLBYLPSA-N	No	2.5	504.309	0
4369359	Sitagliptin	D08516	HMDB0015390	C16H15F6N5O	C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N	MFFMDFFZMYYVKS-SECBINFHSA-N	No	0.7	407.118	0
5281794	6-Shogaol	C10494	"HMDB0031463;HMDB0137236"	C17H24O3	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC	OQWKEEOHDMUXEO-BQYQJAHWSA-N	No	3.7	276.173	0
11949646	Empagliflozin	D10459		C23H27ClO7	C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)Cl	OBWASQILIWPZMG-QZMOQZSNSA-N	No	2	450.145	0
135398510	Dovitinib			C21H21FN6O	CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C(C5=C(C=CC=C5F)NC4=O)N	PIQCTGMSNWUMAF-UHFFFAOYSA-N	No	1.6	392.176	0
56841713	Apelin			C266H427N95O71S2	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NCC(=O)N3CCCC3C(=O)NCC(=O)N4CCCC4C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC7=CC=CC=C7)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N8CCCC8C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC9=CN=CN9)C(=O)NC(CCCCN)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)CN	BWVPHIKGXQBZPV-QKFDDRBGSA-N	No	-29.9	6154.223	0
10280735	EDOXABAN	D09710		C24H30ClN7O4S	CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C	HGVDHZBSSITLCT-JLJPHGGASA-N	No	1.4	547.177	0
8652	4-Methylbenzophenone			C14H12O	CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2	WXPWZZHELZEVPO-UHFFFAOYSA-N	No	3.8	196.089	0
57522038	TUG-891			C23H21FO3	CC1=CC=C(C=C1)C2=C(C=C(C=C2)F)COC3=CC=C(C=C3)CCC(=O)O	LPGBXHWIQNZEJB-UHFFFAOYSA-N	No	5.2	364.147	0
71306396	Kisspeptin			C258H401N79O78	CCC(C)C(C(=O)N1CCCC1C(=O)NC(C)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)NC(CC(=O)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC7=CC=CC=C7)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC8=CC=CC=C8)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC9=CN=CN9)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C1CCCN1C(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)CN	KAHDONZOCXSKII-NJVVDGNHSA-N	No	-28	5855.991	0
41214	Meglitinide			C17H16ClNO4	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)C(=O)O	SWLAMJPTOQZTAE-UHFFFAOYSA-N	No	3.4	333.077	0
440473	L-mimosine	C04771	HMDB0015188	C8H10N2O4	C1=CN(C=C(C1=O)O)CC(C(=O)O)N	WZNJWVWKTVETCG-YFKPBYRVSA-N	No	-3.5	198.064	0
5208	shikonin		HMDB0030579	C16H16O5	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C	NEZONWMXZKDMKF-UHFFFAOYSA-N	No	3	288.1	0
53481499	19-Oxo-deoxycorticosterone		HMDB0012614	C21H28O4	CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C=O	PDNIPWXQYQYCSU-RJPFGDFGSA-N	No	2	344.199	0
6443220	Aglepristone			C29H37NO2	CC=CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	RTCKAOKDXNYXEH-LMOUXUHNSA-N	No	4	431.282	0
214348	Deferasirox	D03669	HMDB0015547	C21H15N3O4	C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O	BOFQWVMAQOTZIW-UHFFFAOYSA-N	No	3.8	373.106	0
62395	Zirconia			O2Zr	O=[Zr]=O	MCMNRKCIXSYSNV-UHFFFAOYSA-N	No	NA	121.895	0
6442177	Everolimus			C53H83NO14	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC	HKVAMNSJSFKALM-GKUWKFKPSA-N	No	5.9	957.581	0
59239114	mTOR-IN-1			C25H30N8O2	CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C4=NC=CC=N4)C(=N2)N5CCOCC5C	WQBAZXIQANTUOY-KRWDZBQOSA-N	No	2.1	474.249	0
6449939	Lysogb3			C36H67NO17	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)N)O	GRGNVOCPFLXGDQ-TWHXEDJUSA-N	No	-0.6	785.441	0
3006531	U0126			C18H16N6S2	C1=CC=C(C(=C1)N)SC(=C(C#N)C(=C(N)SC2=CC=CC=C2N)C#N)N	DVEXZJFMOKTQEZ-JYFOCSDGSA-N	No	2	380.088	0
15593966	CPD-1			C45H68N8O10S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NCC(=O)O)NC(=O)C(CC2=CC=CC=C2)N	WGVQVFNAGYFBEO-XZLFUWJJSA-N	No	1.2	912.478	0
64139	efavirenz	"C08088;D00896"	HMDB0014763	C14H9ClF3NO2	C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F	XPOQHMRABVBWPR-ZDUSSCGKSA-N	No	4	315.027	0
181976	3-HYDROXYGLUTARIC ACID		HMDB0000428	C5H8O5	C(C(CC(=O)O)O)C(=O)O	ZQHYXNSQOIDNTL-UHFFFAOYSA-N	No	-1.4	148.037	0
208908	Lapatinib	D08108	HMDB0015388	C29H26ClFN4O4S	CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl	BCFGMOOMADDAQU-UHFFFAOYSA-N	No	5.1	580.135	0
13166855	4781-83-3			C4H8ClNS	C1CC(=N)SC1.Cl	ATGUDZODTABURZ-UHFFFAOYSA-N	Yes	NA	137.007	0
56841043	Gadoxetic acid			C23H30GdN3O11	[H+].[H+].CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Gd+3]	PCZHWPSNPWAQNF-LMOVPXPDSA-K	Yes	NA	682.112	0
91754427	Gadoxetate Disodium			C23H28GdN3Na2O11	CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Gd+3]	SLYTULCOCGSBBJ-UHFFFAOYSA-I	Yes	NA	726.076	0
11595431	GW9508			C22H21NO3	C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O	DGENZVKCTGIDRZ-UHFFFAOYSA-N	No	4.7	347.152	0
135742497	MEK inhibitor			C26H26N4O2	CNC(=O)C1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=CC(=C3)CN(C)C)C4=CC=CC=C4	UPICVLXBXZXYIE-UHFFFAOYSA-N	No	4.3	426.206	0
44599690	1202884-94-3			C31H35F3N8O3	CN(C)CCN(C)C(=O)C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C3=NC4=C(C=CN4CC(F)(F)F)C(=N3)N5CCOCC5	GMASZVAHNYVURN-UHFFFAOYSA-N	No	3.5	624.278	0
73685	Gallein			C20H12O7	C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O	PHLYOKFVXIVOJC-UHFFFAOYSA-N	No	2.7	364.058	0
6438330	manumycin	C12111		C31H38N2O7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O	TWWQHCKLTXDWBD-MVTGTTCWSA-N	No	4.1	550.268	0
4010	Manumycin A			C31H38N2O7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O	TWWQHCKLTXDWBD-UHFFFAOYSA-N	No	4.1	550.268	0
45381907	Selurampanel			C16H19N5O4S	CC(C)C1=C(C=C2C(=C1)NC(=O)N(C2=O)NS(=O)(=O)C)C3=CC=NN3C	MCECSFFXUPEPDB-UHFFFAOYSA-N	No	1	377.116	0
25240297	Kisspeptin-10			C63H83N17O14	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N	RITKWYDZSSQNJI-INXYWQKQSA-N	No	-1.9	1301.631	0
25151504	Cobicistat	D09881		C40H53N7O5S2	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5	ZCIGNRJZKPOIKD-CQXVEOKZSA-N	No	5.7	775.355	0
5277135	Elvitegravir	D06677		C23H23ClFNO5	CC(C)C(CO)N1C=C(C(=O)C2=CC(=C(C=C21)OC)CC3=C(C(=CC=C3)Cl)F)C(=O)O	JUZYLCPPVHEVSV-LJQANCHMSA-N	No	5.3	447.125	0
16953	Thioflavin T			C17H19ClN2S	CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C.[Cl-]	JADVWWSKYZXRGX-UHFFFAOYSA-M	Yes	NA	318.096	0
441401	linezolid	"C08146;D00947"	HMDB0014739	C16H20FN3O4	CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F	TYZROVQLWOKYKF-ZDUSSCGKSA-N	No	0.7	337.144	0
159269	Telbivudine	D06675	HMDB0015394	C10H14N2O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O	IQFYYKKMVGJFEH-CSMHCCOUSA-N	No	-1.2	242.09	0
135398508	Entecavir	D07896	HMDB0014585	C12H15N5O3	C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N	QDGZDCVAUDNJFG-FXQIFTODSA-N	No	-1.3	277.117	0
135771852	8-Nitroguanosine			C10H12N6O7	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2[N+](=O)[O-])O)O)O	KGUOMRFOXYDMAH-UMMCILCDSA-N	No	-1.7	328.077	0
135771851	8-Nitroguanosine 3',5'-cyclic monophosphate			C10H10N6O9P-	C1C2C(C(C(O2)N3C4=C(C(=O)NC(=N4)N)N=C3[N+](=O)[O-])O)OP(=O)(O1)[O-]	XRKODJJSPSPDGM-UMMCILCDSA-M	No	-3.3	389.025	-1
135475930	8-Nitro-cGMP			C10H11N6O9P	C1C2C(C(C(O2)N3C4=C(C(=O)NC(=N4)N)N=C3[N+](=O)[O-])O)OP(=O)(O1)O	XRKODJJSPSPDGM-UMMCILCDSA-N	No	-3.2	390.033	0
125225	IL 16			C10H9BrN2O2	C1C(C(=O)N(C1=O)N)C2=CC(=CC=C2)Br	QWNKHWJMJANJRD-UHFFFAOYSA-N	No	0.8	267.985	0
24983	Europium nitrate			EuN3O9	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Eu+3]	GAGGCOKRLXYWIV-UHFFFAOYSA-N	Yes	NA	338.885	0
10724471	ZINC255261951			C49H88O15	CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	QZXMUPATKGLZAP-DXLAUQRQSA-N	No	9.8	916.612	0
10208	Chrysophanol	C10315	HMDB0030670	C15H10O4	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O	LQGUBLBATBMXHT-UHFFFAOYSA-N	No	3.5	254.058	0
10639	Physcion	C17045		C16H12O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O	FFWOKTFYGVYKIR-UHFFFAOYSA-N	No	3	284.068	0
129680664	uric acid lactate			C8H8N4O6	CC(C(=O)ON1C(=O)C2=C(NC(=O)N2)NC1=O)O	XDJHJQPBGOLKRS-UHFFFAOYSA-N	No	-0.7	256.044	0
77718	4091-99-0			C24H16Cl2O7	CC(=O)OC1=C(C=C2C(C3=CC(=C(C=C3OC2=C1)OC(=O)C)Cl)C4=CC=CC=C4C(=O)O)Cl	PXEZTIWVRVSYOK-UHFFFAOYSA-N	No	5.2	486.027	0
129664079	cisplatin creatinine			C4H7N2OPt-3	[CH3-].[CH2-]C(=O)N=[C-]N.[Pt]	MDRWNIRTVYWQRB-UHFFFAOYSA-N	Yes	NA	294.021	-3
11636795	Pyrazolo[1,5-a]pyrimidine			C6H5N3	C1=CN2C(=CC=N2)N=C1	LDIJKUBTLZTFRG-UHFFFAOYSA-N	No	0.3	119.048	0
114905	Landiolol			C25H39N3O8	CC1(OCC(O1)COC(=O)CCC2=CC=C(C=C2)OCC(CNCCNC(=O)N3CCOCC3)O)C	WMDSZGFJQKSLLH-RBBKRZOGSA-N	No	0.1	509.274	0
22576	Cyclobenzaprine hydrochloride	D00772		C20H22ClN	CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31.Cl	VXEAYBOGHINOKW-UHFFFAOYSA-N	Yes	NA	311.144	0
23672369	UNII-KDJ60607ON			C22H26N3NaO4S	CC1=CN=C(C(=C1OCC2COC(OC2)(C)C)C)CS(=O)C3=NC4=CC=CC=C4[N-]3.[Na+]	HXDOUUHARCBYLF-UHFFFAOYSA-N	Yes	NA	451.154	0
49836084	Benzhydrocodone	D10612		C25H25NO4	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=CC4)OC(=O)C6=CC=CC=C6	VPMRSLWWUXNYRY-PJCFOSJUSA-N	No	4.1	403.178	0
5463977	Biocodone			C22H27NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4.C(C(C(=O)O)O)(C(=O)O)O	OJHZNMVJJKMFGX-BWCYBWMMSA-N	Yes	NA	449.169	0
119245	Dioscin	C08897		C45H72O16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	VNONINPVFQTJOC-ZGXDEBHDSA-N	No	1.3	868.482	0
11450633	Alogliptin			C18H21N5O2	CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N	ZSBOMTDTBDDKMP-OAHLLOKOSA-N	No	0.6	339.17	0
5320315	Oroxylin A		HMDB0128584	C16H12O5	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O	LKOJGSWUMISDOF-UHFFFAOYSA-N	No	2.1	284.068	0
44257532	Tuberostan			C21H16O5	CC1(C=CC2=C(O1)C=C3C(=C2)C4=C(O3)C5=C(C=C(C=C5)OC)OC4=O)C	KIFXUUIGSBVTCM-UHFFFAOYSA-N	No	4.4	348.1	0
10345	2-Norbornanone			C7H10O	C1CC2CC1CC2=O	KPMKEVXVVHNIEY-UHFFFAOYSA-N	No	1	110.073	0
5280441	Vitexin	C01460		C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	SGEWCQFRYRRZDC-VPRICQMDSA-N	No	0.2	432.106	0
101293604	Nephrin			C30H52O3	CC1(CCCC2(C1C(C(C3(C2CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)O)O)C)C	VYLJAYXZTOTZRR-BTPDVQIOSA-N	No	7.6	460.392	0
6618	Tetrabromobisphenol A	C13620		C15H12Br4O2	CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br	VEORPZCZECFIRK-UHFFFAOYSA-N	No	6.8	543.753	0
5280784	Phytoene	C05413	"HMDB0002181;HMDB0039093"	C40H64	CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C	YVLPJIGOMTXXLP-KEKOKYSKSA-N	No	15.3	544.501	0
25154714	Daclatasvir	D10065		C40H50N8O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	FKRSSPOQAMALKA-CUPIEXAXSA-N	No	5.1	738.385	0
468595	Posaconazole	D02555		C37H42F2N8O4	CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	RAGOYPUPXAKGKH-XAKZXMRKSA-N	No	4.6	700.33	0
61775	Zirconium silicate			O4SiZr	[O-][Si]([O-])([O-])[O-].[Zr+4]	GFQYVLUOOAAOGM-UHFFFAOYSA-N	Yes	NA	181.861	0
464205	Tenofovir	C17407	HMDB0014445	C9H14N5O4P	CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(O)O	SGOIRFVFHAKUTI-ZCFIWIBFSA-N	No	-1.6	287.078	0
5481350	Tenofovir disoproxil	C13480		C19H30N5O10P	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C	JFVZFKDSXNQEJW-CQSZACIVSA-N	No	1.6	519.173	0
11954236	Emtricitabine / tenofovir			C31H44FN8O17PS	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C.C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F.C(=CC(=O)O)C(=O)O	VERWQPYQDXWOGT-LVJNJWHOSA-N	Yes	NA	882.227	0
8307	Edrophonium chloride	D00994		C10H16ClNO	CC[N+](C)(C)C1=CC(=CC=C1)O.[Cl-]	BXKDSDJJOVIHMX-UHFFFAOYSA-N	Yes	NA	201.092	0
10113978	Pazopanib			C21H23N7O2S	CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N	CUIHSIWYWATEQL-UHFFFAOYSA-N	No	3.1	437.163	0
17249	tetrapentylammonium	C13815		C20H44N+	CCCCC[N+](CCCCC)(CCCCC)CCCCC	GJSGYPDDPQRWPK-UHFFFAOYSA-N	No	7.4	298.347	1
102355784	(2S)-2-azanyl-2-oxidanyl-pentanedioic acid			C5H9NO5	C(CC(C(=O)O)(N)O)C(=O)O	GXSDWXSYZHGBBO-YFKPBYRVSA-N	No	-4.3	163.048	0
101865250	R-954			C61H87N13O12	CCC(C)C(C(=O)O)NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CO)NC(=O)C(C)(CC3=CC=CC=C3)NC(=O)CNC(=O)C4CCCN4C(=O)C5CC6CCCCC6N5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN)NC(=O)C	JDPPVMXSBUBLMX-IRXBPQMASA-N	No	-0.1	1193.66	0
76959255	Lotilaner			C20H14Cl3F6N3O3S	CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F	HDKWFBCPLKNOCK-SFHVURJKSA-N	No	6.6	594.973	0
12304501	Isoxazoline			C3H5NO	C1CON=C1	WEQPBCSPRXFQQS-UHFFFAOYSA-N	No	-0.2	71.037	0
135410875	Pemetrexed	D07472		C20H21N5O6	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O	WBXPDJSOTKVWSJ-ZDUSSCGKSA-N	No	0.2	427.149	0
3030	dicamba	C18597		C8H6Cl2O3	COC1=C(C=CC(=C1C(=O)O)Cl)Cl	IWEDIXLBFLAXBO-UHFFFAOYSA-N	No	2.2	219.969	0
78577443	Grape seed extract			C32H30O11	CC1=CC(=C(C2=C1CC(C(O2)C3=CC(=C(C=C3)O)O)(C)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O	VWKAFYWVDIOMSL-PMFFMQSYSA-N	No	3.3	590.179	0
2727594	339068-25-6			C12H18N2O	CCCCC1=CC(=C(C=C1)N=CNO)C	LYNOGBKNFIHKLE-UHFFFAOYSA-N	No	3.1	206.142	0
132280005	benzo[de][1,2,4]triazolo[5,1-a]isoquinoline			C13H9N3	C1C2=CC=CC3=C2C(=CC=C3)C4=NC=NN41	GTNYQGSZYGUNLA-UHFFFAOYSA-N	No	2.6	207.08	0
5251896	Vildagliptin			C17H25N3O2	C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N	SYOKIDBDQMKNDQ-UHFFFAOYSA-N	No	0.9	303.195	0
3034368	MANCOZEB			C8H12MnN4S8Zn	C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].[Mn+2].[Zn+2]	CHNQZRKUZPNOOH-UHFFFAOYSA-J	Yes	NA	538.75	0
25166913	Glasdegib	D10636		C21H22N6O	CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N	SFNSLLSYNZWZQG-VQIMIIECSA-N	No	2.4	374.186	0
5029	rabeprazole	"C07864;D08463"	HMDB0005026	C18H21N3O3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	YREYEVIYCVEVJK-UHFFFAOYSA-N	No	1.9	359.13	0
446156	cerivastatin	"C07966;D07661"		C26H34FNO5	CC(C)C1=C(C(=C(C(=N1)C(C)C)C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)COC	SEERZIQQUAZTOL-ANMDKAQQSA-N	No	3.6	459.242	0
446157	Rosuvastatin	D08492	HMDB0015230	C22H28FN3O6S	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C	BPRHUIZQVSMCRT-VEUZHWNKSA-N	No	1.6	481.168	0
5493444	Aliskiren	D03208	HMDB0015387	C30H53N3O6	CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N	UXOWGYHJODZGMF-QORCZRPOSA-N	No	3.5	551.393	0
9875401	Rivaroxaban	D07086		C19H18ClN3O5S	C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl	KGFYHTZWPPHNLQ-AWEZNQCLSA-N	No	2.5	435.066	0
10182969	Apixaban	D03213		C25H25N5O4	COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N	QNZCBYKSOIHPEH-UHFFFAOYSA-N	No	2.2	459.191	0
9919285	ethyl 6-(N-(2-chloro-4-fluorophenyl)sulfamoyl)cyclohex-1-enecarboxylate			C15H17ClFNO4S	CCOC(=O)C1=CCCCC1S(=O)(=O)NC2=C(C=C(C=C2)F)Cl	LEEIJTHMHDMWLJ-UHFFFAOYSA-N	No	3	361.055	0
10281	Thymoquinone		HMDB0034732	C10H12O2	CC1=CC(=O)C(=CC1=O)C(C)C	KEQHJBNSCLWCAE-UHFFFAOYSA-N	No	2	164.084	0
64710	Lincomycin hydrochloride			C18H35ClN2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.Cl	POUMFISTNHIPTI-BOMBIWCESA-N	Yes	NA	442.19	0
104850	Rimonabant	"C14319;D05731"	HMDB0015623	C22H21Cl3N4O	CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl	JZCPYUJPEARBJL-UHFFFAOYSA-N	No	6.5	462.078	0
4302962	AM 281			C21H19Cl2IN4O2	CC1=C(N(N=C1C(=O)NN2CCOCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I	AJFFBPZYXRNAIC-UHFFFAOYSA-N	No	5.3	555.993	0
129670910	17-hydroxyprogesterone caproate			C27H40O5	CCCCCC(=O)OC1CC(=O)C=C2C1(C3CCC4(C(C3CC2)CCC4(C(=O)C)O)C)C	FRGUFGVLQWEEFL-ASETYLMTSA-N	No	4.7	444.288	0
135659064	Folfox protocol			C34H42FN9O13Pt	[CH2-]C1CCCCC1[CH2-].C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.C1=C(C(=O)NC(=O)N1)F.C(=O)(C(=O)O)O.[Pt+2]	YXTKHLHCVFUPPT-YYFJYKOTSA-N	Yes	NA	998.253	0
3395	flurbiprofen axetil	D01475		C19H19FO4	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC(C)OC(=O)C	ALIVXCSEERJYHU-UHFFFAOYSA-N	No	4.9	330.127	0
10212	IMPERATORIN	C09269	HMDB0034376	C16H14O4	CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C	OLOOJGVNMBJLLR-UHFFFAOYSA-N	No	3.4	270.089	0
6850758	Fennel			C56H94O5	CCCCCCCCCCCC=CCCCCC(=O)O.CC=CC1=CC=C(C=C1)OC.CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O	GQZFITGKGHJCNX-JVFZKLOJSA-N	Yes	NA	846.71	0
65373	Secoisolariciresinol	C18167	HMDB0013692	C20H26O6	COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O	PUETUDUXMCLALY-HOTGVXAUSA-N	No	2.5	362.173	0
9917980	Secoisolariciresinol diglucoside			C32H46O16	COC1=C(C=CC(=C1)CC(COC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O	SBVBJPHMDABKJV-PGCJWIIOSA-N	No	-0.7	686.279	0
91827159	13-cis-Astaxanthin			C40H52O4	CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	MQZIGYBFDRPAKN-SODZLZBXSA-N	No	10.3	596.387	0
91827091	UNII-TDS4HHC19M			C40H52O4	CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	MQZIGYBFDRPAKN-QHKQXWLXSA-N	No	10.3	596.387	0
82148	Agomelatine	D02578	HMDB0015636	C15H17NO2	CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC	YJYPHIXNFHFHND-UHFFFAOYSA-N	No	2.7	243.126	0
70680258	Caulophine			C19H21NO5	CN(C)CCC1=CC(=C2C(=C1O)C3=C(C2=O)C=CC(=C3O)OC)OC	NDCDKMMCPZJBEB-UHFFFAOYSA-N	No	2.6	343.142	0
215159	Taspine			C20H19NO6	CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC	MTAWKURMWOXCEO-UHFFFAOYSA-N	No	2.8	369.121	0
2723671	Tetrabutylammonium hydroxide			C16H37NO	CCCC[N+](CCCC)(CCCC)CCCC.[OH-]	VDZOOKBUILJEDG-UHFFFAOYSA-M	Yes	NA	259.288	0
158781	Olmesartan	"D05246;C21543"	HMDB0014420	C24H26N6O3	CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O	VTRAEEWXHOVJFV-UHFFFAOYSA-N	No	3.2	446.207	0
163952	UNII-342EYN0QFD			C20H26N4O4S	CS(=O)(=O)NCCN1C(=O)NCC12CCN3CCC4=C(C3C2)OC5=CC=CC=C45	GTBKISRCRQUFNL-OXJNMPFZSA-N	No	0.8	418.167	0
99650	Oxypaeoniflorin			C23H28O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O	FCHVXNVDFYXLIL-XUKLQFQFSA-N	No	-1.4	496.158	0
101382399	Paeoniflorin sulfonate			C23H28O14S	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)OS(=O)(=O)O	RJAGIUOUMHCXKT-HEQFYZJVSA-N	No	-1.4	560.12	0
154035	p-Cresol glucuronide		HMDB0011686	C13H16O7	CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O	JPAUCQAJHLSMQW-XPORZQOISA-N	No	0.4	284.09	0
162355	Albiflorin			C23H28O11	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	QQUHMASGPODSIW-RPLHGOISSA-N	No	-1	480.163	0
442126	Decursin	C09258		C19H20O5	CC(=CC(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C	CUKSFECWKQBVED-INIZCTEOSA-N	No	3.9	328.131	0
442127	Decursinol	C09259		C14H14O4	CC1(C(CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C	BGXFQDFSVDZUIW-LBPRGKRZSA-N	No	1.9	246.089	0
3120	diuron	C18428		C9H10Cl2N2O	CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl	XMTQQYYKAHVGBJ-UHFFFAOYSA-N	No	2.7	232.017	0
7257	3,4-DICHLOROANILINE	C02791		C6H5Cl2N	C1=CC(=C(C=C1N)Cl)Cl	SDYWXFYBZPNOFX-UHFFFAOYSA-N	No	2.7	160.98	0
19113	N-Demethoxylinuron			C8H8Cl2N2O	CNC(=O)NC1=CC(=C(C=C1)Cl)Cl	IDQHRQQSSQDLTR-UHFFFAOYSA-N	No	2.9	218.001	0
72281	hesperetin	C01709	HMDB0005782	C16H14O6	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O	AIONOLUJZLIMTK-AWEZNQCLSA-N	No	2.4	302.079	0
656557	Glucoraphanin	C08419		C12H23NO10S3	CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	GMMLNKINDDUDCF-SISVVIKZSA-N	No	-2.1	437.048	0
114850	Oxymatrine	C10749		C15H24N2O2	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]	XVPBINOPNYFXID-LHDUFFHYSA-N	No	1	264.184	0
656656	Diammonium glycyrrhizinate	D02028		C42H68N2O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N.N	SPPIIOPGDLITJE-VLQRKCJKSA-N	Yes	NA	856.457	0
13580	7-Aminoheptanoic acid			C7H15NO2	C(CCCN)CCC(=O)O	XDOLZJYETYVRKV-UHFFFAOYSA-N	No	-3	145.11	0
15560754	14354-86-0			C20H24N2O2	C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NC2=CC=CC=C2	QOSWSNDWUATJBJ-UHFFFAOYSA-N	No	3.9	324.184	0
5311	Vorinostat	D06320	HMDB0015568	C14H20N2O3	C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO	WAEXFXRVDQXREF-UHFFFAOYSA-N	No	1.9	264.147	0
44247677	Ornithine phenylacetate	D09942		C13H20N2O4	C1=CC=C(C=C1)CC(=O)O.C(CC(C(=O)O)N)CN	LRSYFEZBIMVWRY-VWMHFEHESA-N	Yes	NA	268.142	0
91668184	Labetuzumab govitecan			C75H102N12O24S	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)OC(=O)OCC6=CC=C(C=C6)NC(=O)C(CCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN7C=C(N=N7)CNC(=O)C8CCC(CC8)CN9C(=O)CC(C9=O)SCC(C(=O)O)N)O	CBNAAKBWBABMBY-LQCKLLCCSA-N	No	-3.6	1586.685	0
54580698	Glucuronidated Sn-38			C29H30N2O11	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OCC6C(C(C(C(O6)C(=O)O)O)O)O	TYRCRLNOGKXTCN-PUAAHTLNSA-N	No	-0.2	582.185	0
89663273	4-Fluoranyl-3-(4-Oxidanylpiperidin-1-Yl)sulfonyl-~{n}-[3,4,5-Tris(Fluoranyl)phenyl]benzamide			C18H16F4N2O4S	C1CN(CCC1O)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC(=C(C(=C3)F)F)F)F	KKMFSVNFPUPGCA-UHFFFAOYSA-N	No	2.2	432.077	0
6626	4,4'-Sulfonyldiphenol	C14216		C12H10O4S	C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O	VPWNQTHUCYMVMZ-UHFFFAOYSA-N	No	1.9	250.03	0
13559279	Ulipristal			C28H35NO3	CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	HKDLNTKNLJPAIY-UHFFFAOYSA-N	No	2.9	433.262	0
130904	Ulipristal acetate	D09687		C30H37NO4	CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C	OOLLAFOLCSJHRE-ZHAKMVSLSA-N	No	3.5	475.272	0
9930259	Taisho			C17H19N5O4S	CC1=C(SC(=NC(=O)C2=CC=C(C=C2)C(=N)N)N1C)C(=O)NCCC(=O)O	FQXBJYBYAGAPFE-UHFFFAOYSA-N	No	0.5	389.116	0
259846	Lupeol	C08628		C30H50O	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C	MQYXUWHLBZFQQO-QGTGJCAVSA-N	No	9.9	426.386	0
5471662	Lupeol trans-cinnamate			C39H56O2	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=CC=C6)C)C	HHCSYPMWJQHCMZ-HWCKACSDSA-N	No	12.5	556.428	0
5957728	trans-Cinnamate			C9H7O2-	C1=CC=C(C=C1)C=CC(=O)[O-]	WBYWAXJHAXSJNI-VOTSOKGWSA-M	No	2.8	147.045	-1
158103	Schizandrin B	C10555		C23H28O6	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3	RTZKSTLPRTWFEV-OLZOCXBDSA-N	No	5.1	400.189	0
11524144	dorsomorphin			C24H25N5O	C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC=C5)N=C3	XHBVYDAKJHETMP-UHFFFAOYSA-N	No	3.4	399.206	0
107970	Fingolimod	D10001		C19H33NO2	CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N	KKGQTZUTZRNORY-UHFFFAOYSA-N	No	4.2	307.251	0
451490	Rebalance			C22H23ClN8O2S	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	XIRVBAPVROALIE-UHFFFAOYSA-N	Yes	NA	498.135	0
24180125	925434-55-5			C25H23N7OS	C1CN(CCN1)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=NC6=CC=CC=C6N=C5	IASPBORHOMBZMY-UHFFFAOYSA-N	No	3.2	469.168	0
107969	Fingolimod hydrochloride	D04187		C19H34ClNO2	CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N.Cl	SWZTYAVBMYWFGS-UHFFFAOYSA-N	Yes	NA	343.228	0
12729	ETHYL 10-UNDECENOATE		HMDB0034286	C13H24O2	CCOC(=O)CCCCCCCCC=C	FXNFFCMITPHEIT-UHFFFAOYSA-N	No	4.6	212.178	0
17765803	water arsenic			AsH2O	O.[As]	FGIWMSAVEQNPPQ-UHFFFAOYSA-N	Yes	NA	92.932	0
216235	Sitaxsentan	D07171	HMDB0015629	C18H15ClN2O6S2	CC1=CC2=C(C=C1CC(=O)C3=C(C=CS3)S(=O)(=O)NC4=C(C(=NO4)C)Cl)OCO2	PHWXUGHIIBDVKD-UHFFFAOYSA-N	No	3.7	454.006	0
156419	Cinacalcet	D03504	HMDB0015147	C22H22F3N	CC(C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F	VDHAWDNDOKGFTD-MRXNPFEDSA-N	No	6.1	357.17	0
11636713	Pulchinenoside C			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O	OUHBKBTZUPLIIA-OTEDBJMHSA-N	No	-1.2	1220.619	0
11721847	Pulchinenoside A			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O	ISNDTNDJSXYNKT-DVIRKNLQSA-N	No	4.4	750.455	0
21672692	23-hydroxybetulinic acid			C30H48O4	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)O	HXWLKAXCQLXHML-WGOZWDAUSA-N	No	7.5	472.355	0
5311302	MRS 2179			C11H23N7O9P2	CNC1=NC=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)[O-])OP(=O)(O)[O-].[NH4+].[NH4+]	GAQWEBYIOMWWHZ-ZJWYQBPBSA-N	Yes	NA	459.103	0
9881504	Eslicarbazepine	D09215	HMDB0060702	C15H14N2O2	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	BMPDWHIDQYTSHX-AWEZNQCLSA-N	No	1.4	254.106	0
179344	Eslicarbazepine acetate	D09612		C17H16N2O3	CC(=O)OC1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N	QIALRBLEEWJACW-INIZCTEOSA-N	No	2	296.116	0
23671849	25383-99-7			C24H43NaO6	CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]	ODFAPIRLUPAQCQ-UHFFFAOYSA-M	Yes	NA	450.296	0
22038	Stearolac			C24H44O6	CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O	KHICUSAUSRBPJT-UHFFFAOYSA-N	No	8.8	428.314	0
5486799	Talaporfin			C38H41N5O9	CCC1=C2C=C3C(=C(C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=CC(=C1C)N2)N5)C=C)C)C)CCC(=O)O)CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O)C	SIEXFRDYNDREBM-BRXYURPTSA-N	No	3.5	711.29	0
5488036	Talaporfin sodium	D01985		C38H37N5Na4O9	CCC1=C2C=C3C(=C(C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=CC(=C1C)N2)N5)C=C)C)C)CCC(=O)[O-])CC(=O)NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]	JLWROAPZCOJYGT-OBJGRMLXSA-J	Yes	NA	799.218	0
14185569	Pam3cys			C54H103NO7S	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)O	PZFZLRNAOHUQPH-DJBVYZKNSA-N	No	21.6	909.746	0
15407	STRONTIUM CARBONATE			CO3Sr	C(=O)([O-])[O-].[Sr+2]	LEDMRZGFZIAGGB-UHFFFAOYSA-L	Yes	NA	147.89	0
4378574	7-Octadecynoic acid			C18H32O2	CCCCCCCCCCC#CCCCCCC(=O)O	XXUPLYBCNPLTIW-UHFFFAOYSA-N	No	6.3	280.24	0
5311272	dapt			C23H26F2N2O4	CC(C(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F	DWJXYEABWRJFSP-XOBRGWDASA-N	No	3.7	432.186	0
5318517	Andrographolide	C20214		C20H30O5	CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O	BOJKULTULYSRAS-OTESTREVSA-N	No	2.2	350.209	0
6012	Durandro			C27H40O3	CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)CCC35C	HPFVBGJFAYZEBE-UHFFFAOYSA-N	No	6.4	412.298	0
58557659	Upadacitinib	D10994		C17H19F3N6O	CCC1CN(CC1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F	WYQFJHHDOKWSHR-MNOVXSKESA-N	No	2.7	380.157	0
11397521	Amenamevir	D10564		C24H26N4O5S	CC1=C(C(=CC=C1)C)N(CC(=O)NC2=CC=C(C=C2)C3=NOC=N3)C(=O)C4CCS(=O)(=O)CC4	MNHNIVNAFBSLLX-UHFFFAOYSA-N	No	2.6	482.162	0
16134956	Liraglutide			C172H265N43O51	CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N)C(=O)O	YSDQQAXHVYUZIW-QCIJIYAXSA-N	No	-3.4	3749.95	0
145858	Flavylium	C15549		C15H11O+	C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2	NWKFECICNXDNOQ-UHFFFAOYSA-N	No	NA	207.081	1
125981	3-methyl-3,5,6,10b,11,12-hexahydro-1h-furo[3',4':5,6]pyrido[2,1-a]isoquinolin-1-one			C16H17NO2	CC1C2=C(CCC3N2CCC4=CC=CC=C34)C(=O)O1	DVDVRSQNQHHPIV-UHFFFAOYSA-N	No	2.4	255.126	0
13743597	methyl benzidine			C13H14N2	CC1=C(C=CC(=C1)N)C2=CC=C(C=C2)N	VMXLZAVIEYWCLQ-UHFFFAOYSA-N	No	2.6	198.116	0
6336883	Silicon oxynitride			HNOSi	N(=[Si])O	XCCANNJCMHMXBZ-UHFFFAOYSA-N	No	NA	58.983	0
3085017	Sevelamer	D08512		C6H12ClNO	C=CCN.C1C(O1)CCl	ZNSIZMQNQCNRBW-UHFFFAOYSA-N	Yes	NA	149.061	0
11593706	Sevelamer carbonate			C7H14ClNO4	C=CCN.C1C(O1)CCl.C(=O)(O)O	PADGNZFOVSZIKZ-UHFFFAOYSA-N	Yes	NA	211.061	0
9075	156-28-5			C8H12ClN	C1=CC=C(C=C1)CCN.Cl	SKHIBNDAFWIOPB-UHFFFAOYSA-N	Yes	NA	157.066	0
134480	Dextroamphetamine hydrochloride			C9H14ClN	CC(CC1=CC=CC=C1)N.Cl	SEVKYLYIYIKRSW-QRPNPIFTSA-N	Yes	NA	171.081	0
66976705	tetrahydropyridoindole			C11H12N2	C1CNC2=C3C=CC=NC3=CCC21	UFXNNGDEYWTROW-UHFFFAOYSA-N	No	0.7	172.1	0
135398744	sildenafil	"C07259;D08514"	HMDB0005039	C22H30N6O4S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	BNRNXUUZRGQAQC-UHFFFAOYSA-N	No	1.5	474.205	0
9926791	Tofacitinib	D09970		C16H20N6O	CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N	UJLAWZDWDVHWOW-YPMHNXCESA-N	No	1.5	312.17	0
5329102	Sunitinib	D08552	HMDB0015397	C22H27FN4O2	CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C	WINHZLLDWRZWRT-ATVHPVEESA-N	No	2.6	398.212	0
16742063	JNJ-38158471			C15H17ClN6O3	CCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC(=C2C=NOC)N)Cl	BJHCYTJNPVGSBZ-QPSGOUHRSA-N	No	1.8	364.105	0
5748205	3'-hydroxy Puerarin			C21H20O10	C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O	GARZMRVWLORUSR-VPRICQMDSA-N	No	-0.3	432.106	0
21676217	Mirificin			C26H28O13	C1C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O	ZBXWGKPUSLRPHX-QOIVFALESA-N	No	-1.8	548.153	0
24721561	PubChem13034			C48H82O19	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C	FBFMBWCLBGQEBU-RXMALORBSA-N	No	1.1	962.545	0
441934	Notoginsenoside R1	C08961		C47H80O18	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C	LLPWNQMSUYAGQI-OOSPGMBYSA-N	No	1.1	932.534	0
441921	Ginsenoside Re	C08944		C48H82O18	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O	PWAOOJDMFUQOKB-WCZZMFLVSA-N	No	1.6	946.55	0
441923	Ginsenoside RG1	C08946		C42H72O14	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C	YURJSTAIMNSZAE-HHNZYBFYSA-N	No	2.7	800.492	0
3032998	Carnidazole	D03408		C8H12N4O3S	CC1=NC=C(N1CCNC(=S)OC)[N+](=O)[O-]	OVEVHVURWWTPFC-UHFFFAOYSA-N	No	1.1	244.063	0
59603622	Molidustat			C13H14N8O2	C1COCCN1C2=NC=NC(=C2)N3C(=O)C(=CN3)N4C=CN=N4	IJMBOKOTALXLKS-UHFFFAOYSA-N	No	-0.2	314.124	0
28015	SODIUM HYDROSULFIDE			HNaS	[Na+].[SH-]	HYHCSLBZRBJJCH-UHFFFAOYSA-M	Yes	NA	55.97	0
98	3-mercaptopyruvic acid	C00957	HMDB0001368	C3H4O3S	C(C(=O)C(=O)O)S	OJOLFAIGOXZBCI-UHFFFAOYSA-N	No	0	119.988	0
11167602	Regorafenib	D10138		C21H15ClF4N4O3	CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F	FNHKPVJBJVTLMP-UHFFFAOYSA-N	No	4.2	482.077	0
216239	Sorafenib	D08524	HMDB0014542	C21H16ClF3N4O3	CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F	MLDQJTXFUGDVEO-UHFFFAOYSA-N	No	4.1	464.086	0
24826799	PONATINIB	D09950	HMDB0240214	C29H27F3N6O	CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5	PHXJVRSECIGDHY-UHFFFAOYSA-N	No	4.1	532.22	0
11626560	Crizotinib	D09731		C21H22Cl2FN5O	CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N	KTEIFNKAUNYNJU-GFCCVEGCSA-N	No	3.7	449.119	0
3062316	Dasatinib	D03658	HMDB0015384	C22H26ClN7O2S	CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C	ZBNZXTGUTAYRHI-UHFFFAOYSA-N	No	3.6	487.156	0
439833	PROTOCHLOROPHYLLIDE	C02880		C35H32MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)C(C4=O)C(=O)OC)C)C.[Mg+2]	QBPCOMNNISRCTC-JSSVAETHSA-L	Yes	NA	612.222	0
85405	3-Bromo-4,5-dihydroxybenzaldehyde			C7H5BrO3	C1=C(C=C(C(=C1O)O)Br)C=O	GVSGSHGXUXLQNS-UHFFFAOYSA-N	No	1.4	215.942	0
5313082	1,2-Dimyristoyl-sn-glycero-3-phosphocholine			C36H73NO8P+	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	CITHEXJVPOWHKC-UUWRZZSWSA-O	No	11.4	678.507	1
7794	CITRONELLAL	C17384	HMDB0035841	C10H18O	CC(CCC=C(C)C)CC=O	NEHNMFOYXAPHSD-UHFFFAOYSA-N	No	3	154.136	0
77999	rosiglitazone	D08491	HMDB0005031	C18H19N3O3S	CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3	YASAKCUCGLMORW-UHFFFAOYSA-N	No	3.1	357.115	0
656582	SACCHARIN SODIUM	"C12284;D08500"		C7H4NNaO3S	C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]	WINXNKPZLFISPD-UHFFFAOYSA-M	Yes	NA	204.981	0
72189985	9-PAHSA		HMDB0112106	C34H66O4	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O	MHQWHZLXDBVXML-UHFFFAOYSA-N	No	14.2	538.496	0
44205191	Delpazolid			C14H17FN4O3	CN1CCN(C=N1)C2=C(C=C(C=C2)N3CC(OC3=O)CO)F	QLUWQAFDTNAYPN-LLVKDONJSA-N	No	0.6	308.128	0
70751	5-Hydroxymethylcytosine			C5H7N3O2	C1=NC(=O)NC(=C1CO)N	RYVNIFSIEDRLSJ-UHFFFAOYSA-N	No	-1.5	141.054	0
71385	Licryfilcon A			C16H24O7	CC(=C)C(=O)OCCO.CC(=C)C(=O)OCCOC(=O)C(=C)C	PVISMVGVPWOQMG-UHFFFAOYSA-N	Yes	NA	328.152	0
25242512	Solithromycin			C43H65FN6O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)(C)F)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=N4)C5=CC(=CC=C5)N)C	IXXFZUPTQVDPPK-ZAWHAJPISA-N	No	4.3	844.475	0
169607	Elenolic acid			C11H14O6	CC1C(C(C(=CO1)C(=O)OC)CC(=O)O)C=O	MQFAJBBHEYTHKF-BIIVOSGPSA-N	No	-0.4	242.079	0
56842347	Oleuropein aglycone			C19H22O8	CC=C1C(C(=COC1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O	BIWKXNFEOZXNLX-BBHIFXBUSA-N	No	1.1	378.131	0
71731823	Lorlatinib	D11012		C21H19FN6O2	CC1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C	IIXWYSCJSQVBQM-LLVKDONJSA-N	No	1.5	406.155	0
14824	Manganese(III) oxide			Mn2O3	O=[Mn]O[Mn]=O	GEYXPJBPASPPLI-UHFFFAOYSA-N	No	NA	157.861	0
16756850	UC-1728			C21H21F3N2O5	C1CC(CCC1NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)OC3=CC=C(C=C3)C(=O)O	XDVFKCZZXOGEMN-UHFFFAOYSA-N	No	4.6	438.14	0
44516953	PKI-587	D10635		C32H41N9O4	CN(C)C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=NC(=NC(=N4)N5CCOCC5)N6CCOCC6	DWZAEMINVBZMHQ-UHFFFAOYSA-N	No	2.4	615.328	0
60946	Tirofiban hydrochloride monohydrate	D01029		C22H39ClN2O6S	CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.O.Cl	HWAAPJPFZPHHBC-FGJQBABTSA-N	Yes	NA	494.222	0
132281035	J3.631.913E			C30H25NO2	CC1=CC(=C2C=CC(=C2C(=C1)C)C3=CC(=NC(=C3)C=CC4=CC=CO4)C=CC5=CC=CO5)C	WBNGVTDRZXXZSJ-GFULKKFKSA-N	No	7.4	431.189	0
132280445	2,6-bis((e)-2-(thiophen-3-yl)vinyl)-4-(4,6,8-trimethylazulen-1-yl)pyridine			C30H25NS2	CC1=CC(=C2C=CC(=C2C(=C1)C)C3=CC(=NC(=C3)C=CC4=CSC=C4)C=CC5=CSC=C5)C	KQFHDNWGJUABJU-YDFGWWAZSA-N	No	8.5	463.143	0
52912189	1300031-49-5			C23H21N5O3	CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)C(C)C5=CC=CC=N5)OC	VUVUVNZRUGEAHB-CYBMUJFWSA-N	No	2.7	415.164	0
11300005	Buagafuran			C18H30O	CCCCC1=CCCC2(C13CC(CC2)C(O3)(C)C)C	RMGSYWBFOGEHLE-NJAFHUGGSA-N	No	4.6	262.23	0
9939609	Darapladib	D03650		C36H38F4N4O2S	CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCC5=CC=C(C=C5)F	WDPFJWLDPVQCAJ-UHFFFAOYSA-N	No	7	666.265	0
11600642	Danshensu			C9H10O5	C1=CC(=C(C=C1CC(C(=O)O)O)O)O	PAFLSMZLRSPALU-MRVPVSSYSA-N	No	-0.2	198.053	0
135565560	Safflower Yellow	C16941		C43H42O22	C1=CC(=CC=C1C=CC(=O)C2=C(C(C(=C(C2=O)C=C3C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C=CC5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O	WLYGSPLCNKYESI-RSUQVHIMSA-N	No	-2.5	910.217	0
67542	Perfluorohexanoic acid			C6HF11O2	C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O	PXUULQAPEKKVAH-UHFFFAOYSA-N	No	3.6	313.98	0
9555	Perfluorodecanoic acid		HMDB0061738	C10HF19O2	C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	PCIUEQPBYFRTEM-UHFFFAOYSA-N	No	6.3	513.967	0
67545	Perfluorododecanoic acid			C12HF23O2	C(=O)(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	CXGONMQFMIYUJR-UHFFFAOYSA-N	No	7.6	613.961	0
9838803	O-Desmethyltramadol		HMDB0060997	C15H23NO2	CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O	UWJUQVWARXYRCG-HIFRSBDPSA-N	No	2.3	249.173	0
2320	benfotiamine			C19H23N4O6PS	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C	BTNNPSLJPBRMLZ-UHFFFAOYSA-N	No	0.5	466.108	0
6450800	Co-Artemether	D02484		C46H58Cl3NO6	CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O.CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	ZVAQGQOEHFIYMQ-PRLJFWCFSA-N	Yes	NA	825.333	0
126532	Leu-val-val-tyr-pro-trp-thr-gln-arg-phe			C65H93N15O14	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC5=CC=CC=C5)C(=O)O)N	NBQSSMDPPLHNDC-GSOGOTFGSA-N	No	-0.5	1307.703	0
439929	Morphol	C03164		C14H10O2	C1=CC=C2C(=C1)C=CC3=C2C(=C(C=C3)O)O	RLZZZVKAURTHCP-UHFFFAOYSA-N	No	3.7	210.068	0
92727	Lopinavir	"C12871;D01425"	HMDB0015539	C37H48N4O5	CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O	KJHKTHWMRKYKJE-SUGCFTRWSA-N	No	5.9	628.362	0
5432	thiamine disulfide			C24H34N8O4S2	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C	GFEGEDUIIYDMOX-UHFFFAOYSA-N	No	-0.5	562.214	0
25008296	UNII-GHG2B47067			C8H18N2O4S	CC(C)C(C(=O)NCCCS(=O)(=O)O)N	NRZRFNYKMSAZBI-ZETCQYMHSA-N	No	-3	238.099	0
122178	Semax			C37H51N9O10S	CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)NCC(=O)N4CCCC4C(=O)O)N	AFEHBIGDWIGTEH-CXFOGXNKSA-N	No	-2.8	813.348	0
11765600	Selanc			C33H57N11O9	CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NCC(=O)N3CCCC3C(=O)O)N)O	JTDTXGMXNXBGBZ-YVHUGQOKSA-N	No	-6.1	751.434	0
216237	Tolvaptan			C26H25ClN2O3	CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C	GYHCTFXIZSNGJT-UHFFFAOYSA-N	No	4.8	448.155	0
11369918	5747-48-8			C17H17N3S	C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42	JLOAJISUHPIQOX-UHFFFAOYSA-N	No	2.5	295.114	0
2777401	2-(Trifluoromethyl)benzhydrol			C14H11F3O	C1=CC=C(C=C1)C(C2=CC=CC=C2C(F)(F)F)O	RMAICPATZGPCIL-UHFFFAOYSA-N	No	3.6	252.076	0
40747	Menadiol dibutyrate		HMDB0032726	C19H22O4	CCCC(=O)OC1=CC(=C(C2=CC=CC=C21)OC(=O)CCC)C	TUWJQNVAGYRRHA-UHFFFAOYSA-N	No	4.7	314.152	0
447587	Sulfanol			H2OS	OS	RVEZZJVBDQCTEF-UHFFFAOYSA-N	No	0	49.983	0
176870	Erlotinib		HMDB0014671	C22H23N3O4	COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC	AAKJLRGGTJKAMG-UHFFFAOYSA-N	No	3.3	393.169	0
15951529	Enzalutamide	D10218		C21H16F4N4O2S	CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C	WXCXUHSOUPDCQV-UHFFFAOYSA-N	No	3.6	464.093	0
5316743	Dihydrotanshinone I			C18H14O3	CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CC=C4C	HARGZZNYNSYSGJ-UHFFFAOYSA-N	No	3.2	278.094	0
502272	Laninamivir	"D09410;C21557"		C13H22N4O7	CC(=O)NC1C(C=C(OC1C(C(CO)O)OC)C(=O)O)N=C(N)N	QNRRHYPPQFELSF-CNYIRLTGSA-N	No	-3.2	346.149	0
9847629	Laninamivir octanoate	C21598		C21H36N4O8	CCCCCCCC(=O)OCC(C(C1C(C(C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)OC)O	UKTIJASCFRNWCB-RMIBSVFLSA-N	No	0.4	472.253	0
60150535	Finerenone	D10633		C21H22N4O3	CCOC1=NC=C(C2=C1C(C(=C(N2)C)C(=O)N)C3=C(C=C(C=C3)C#N)OC)C	BTBHLEZXCOBLCY-QGZVFWFLSA-N	No	2.4	378.169	0
5353431	bay 11-7082			C10H9NO2S	CC1=CC=C(C=C1)S(=O)(=O)C=CC#N	DOEWDSDBFRHVAP-KRXBUXKQSA-N	No	1.4	207.035	0
21674165	Notoginsenoside S			C63H106O30	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)C	AZIGQTILUNTIQH-RJLRDNOXSA-N	No	-2.7	1342.677	0
5280570	glucosylsphingosine	C03108		C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-JIAPQYILSA-N	No	3.7	461.335	0
6711157	2-NBDG			C12H14N4O8	C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NC(C=O)C(C(C(CO)O)O)O	QUTFFEUUGHUPQC-ILWYWAAHSA-N	No	-1.4	342.081	0
20112022	Naloxone hydrochloride dihydrate			C19H26ClNO6	C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O.O.O.Cl	TXMZWEASFRBVKY-IOQDSZRYSA-N	Yes	NA	399.145	0
21899424	hydrochloride dihydrate			ClH5O2	O.O.Cl	NSNHWTBQMQIDCF-UHFFFAOYSA-N	Yes	NA	71.998	0
135413536	Aprepitant	"D02968;C21555"	HMDB0014811	C23H21F7N4O3	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F	ATALOFNDEOCMKK-OITMNORJSA-N	No	4.2	534.15	0
134655	Barium selenate			BaO4Se	[O-][Se](=O)(=O)[O-].[Ba+2]	ZIGAPMSTBOKWRT-UHFFFAOYSA-L	Yes	NA	281.801	0
100953062	Caspase 1			C27H35N6O9+	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC1=CC=C(C=C1)[N+](=O)O)NC(=O)C(CC2=CC=C(C=C2)O)N	ZPJLFPYLVYCKSO-RJCMWMPSSA-O	No	-1.8	587.247	1
2125	AM251	C20220		C22H21Cl2IN4O	CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I	BUZAJRPLUGXRAB-UHFFFAOYSA-N	No	6.5	554.014	0
21055524	O-1918			C19H26O2	CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2OC)C)OC	ICHJMVMWPKLUKT-UHFFFAOYSA-N	No	5.1	286.193	0
24455	Sodium tripolyphosphate			Na5O10P3	[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+]	HWGNBUXHKFFFIH-UHFFFAOYSA-I	Yes	NA	367.819	0
24403	Sodium pyrophosphate	D05873		Na4O7P2	[O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]	FQENQNTWSFEDLI-UHFFFAOYSA-J	Yes	NA	265.871	0
170361	Varenicline	D08669		C13H13N3	C1C2CNCC1C3=CC4=NC=CN=C4C=C23	JQSHBVHOMNKWFT-UHFFFAOYSA-N	No	0.8	211.111	0
11394238	Rislenemdaz			C19H23FN4O2	CC1=CC=C(C=C1)COC(=O)N2CCC(C(C2)F)CNC3=NC=CC=N3	RECBFDWSXWAXHY-IAGOWNOFSA-N	No	3.1	358.181	0
65238	Pentagalloylglucose	C04576		C41H32O26	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O	QJYNZEYHSMRWBK-NIKIMHBISA-N	No	3.6	940.118	0
67505836	Ledipasvir	D10442		C49H54F2N8O6	CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)C9C1CCC(C1)N9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	VRTWBAAJJOHBQU-KMWAZVGDSA-N	No	7.4	888.413	0
45375806	SOFOSBUVIR			C22H29FN3O9P	CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3	TTZHDVOVKQGIBA-IAAJYNJHSA-N	No	1	529.163	0
5328940	Bosutinib	D03252	HMDB0240205	C26H29Cl2N5O3	CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC	UBPYILGKFZZVDX-UHFFFAOYSA-N	No	5.4	529.165	0
122164822	NiFe2O4			Fe2H2NiO4	O[Fe]=O.O[Fe]=O.[Ni]	OVFLLJWOZAMVBW-UHFFFAOYSA-L	Yes	NA	235.801	0
15020	Mesterolone	D04947	HMDB0006036	C20H32O2	CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4O)C)C	UXYRZJKIQKRJCF-TZPFWLJSSA-N	No	4.1	304.24	0
168924	Lanthanum Carbonate			C3La2O9	C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[La+3].[La+3]	NZPIUJUFIFZSPW-UHFFFAOYSA-H	Yes	NA	457.767	0
51341923	(Trimethyl)methylcyclopentadienylplatinum(IV)			C9H16Pt	[CH3-].[CH3-].[CH3-].[CH2-]C1C=CC=C1.[Pt+4]	JUEGKEYQSWZODE-UHFFFAOYSA-N	Yes	NA	319.09	0
162762	L-Citrulline DL-malate (1:1)	D07707		C10H19N3O8	C(CC(C(=O)O)N)CNC(=O)N.C(C(C(=O)O)O)C(=O)O	DROVUXYZTXCEBX-WCCKRBBISA-N	Yes	NA	309.117	0
667639	piceatannol	C05901	HMDB0004215	C14H12O4	C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O	CDRPUGZCRXZLFL-OWOJBTEDSA-N	No	2.9	244.074	0
136086	1,2,3-Benzoxadiazole			C6H4N2O	C1=CC=C2C(=C1)N=NO2	SLLFVLKNXABYGI-UHFFFAOYSA-N	No	1.3	120.032	0
194066	4-Methoxyestrone			C19H24O3	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4OC)O	PUEXVLNGOBYUEW-BFDPJXHCSA-N	No	3.1	300.173	0
68578	4-Methoxyestradiol		HMDB0012782	C19H26O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4OC)O	BCWZIZLVBYHFES-PYEWSWHRSA-N	No	4	302.188	0
31347	SULFOLANE			C4H8O2S	C1CCS(=O)(=O)C1	HXJUTPCZVOIRIF-UHFFFAOYSA-N	No	-0.8	120.025	0
11953787	Citramalyl-CoA			C26H42N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)O)O)O	XYGOWHUIVNMEIA-AZSJQOQRSA-N	No	-6.6	897.142	0
11966125	Itaconyl-CoA	C00531		C26H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(=O)O)O	NFVGYLGSSJPRKW-CITAKDKDSA-N	No	-5.6	879.131	0
5327320	Inhibitor 75			C24H23ClN2O7S3	C1=CC=C(C(=C1)CSCC(=O)C(CC(=O)O)NC(=O)C2=CC=C(S2)CNS(=O)(=O)C3=CC=C(C=C3)O)Cl	HHAHHFFADDXEEC-FQEVSTJZSA-N	No	3.4	582.036	0
3736298	Perfluorooctanesulfonate			C8F17O3S-	C(C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	YFSUTJLHUFNCNZ-UHFFFAOYSA-M	No	4.9	498.93	-1
3679006	2-[(aminocarbonyl)amino]pentanedioic acid		HMDB0062795	C6H10N2O5	C(CC(=O)O)C(C(=O)O)NC(=O)N	LCQLHJZYVOQKHU-UHFFFAOYSA-N	No	-2.4	190.059	0
68081	Isoimperatorin	C16976		C16H14O4	CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C	IGWDEVSBEKYORK-UHFFFAOYSA-N	No	3.8	270.089	0
33306	Oxypeucedanin	C09282		C16H14O5	CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C	QTAGQHZOLRFCBU-ZDUSSCGKSA-N	No	2.6	286.084	0
17536	Oxypeucedaninhydrate			C16H16O6	CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O	PEWFWDOPJISUOK-CYBMUJFWSA-N	No	1.6	304.095	0
12110098	PBDE 28		HMDB0037545	C12H7Br3O	C1=CC(=CC=C1OC2=C(C=C(C=C2)Br)Br)Br	UPNBETHEXPIWQX-UHFFFAOYSA-N	No	5.5	405.803	0
155166	2,2',4,4',5,5'-Hexabromodiphenyl ether	C18137	HMDB0037525	C12H4Br6O	C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br	RZXIRSKYBISPGF-UHFFFAOYSA-N	No	7.6	643.53	0
339231	CHEMBL150098			C12H4Br6O3	C1=C(C=C(C(=C1Br)O)OC2=C(C(=C(C(=C2Br)Br)Br)Br)O)Br	OMYZFHYKAPRFFQ-UHFFFAOYSA-N	No	6.9	675.52	0
2662	celecoxib	"C07589;D00567"	HMDB0005014	C17H14F3N3O2S	CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F	RZEKVGVHFLEQIL-UHFFFAOYSA-N	No	3.4	381.076	0
10275777	Betrixaban	D08873		C23H22ClN5O3	CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl	XHOLNRLADUSQLD-UHFFFAOYSA-N	No	3.6	451.141	0
216210	Dabigatran	"D09707;C21556"		C25H25N7O3	CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N	YBSJFWOBGCMAKL-UHFFFAOYSA-N	No	1.7	471.202	0
11519070	UMECLIDINIUM	D10180		C29H34NO2+	C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5	FVTWTVQXNAJTQP-UHFFFAOYSA-N	No	4.7	428.259	1
21574476	8,9-DIHYDROXY-1,5,6,10B-TETRAHYDROPYRROLO[2,1-A]ISOQUINOLIN-3(2H)-ONE			C12H13NO3	C1CC(=O)N2C1C3=CC(=C(C=C3CC2)O)O	LJIDRFNRDLYHNC-UHFFFAOYSA-N	No	0.6	219.09	0
90395752	CD161			C26H21N5O2	CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)NC4=NC(=NC(=C34)C5=CC=NC6=CC=CC=C56)C)OC	AEANZCXROGPSBY-UHFFFAOYSA-N	No	5.2	435.17	0
99451	Tetrathiafulvalene			C6H4S4	C1=CSC(=C2SC=CS2)S1	FHCPAXDKURNIOZ-UHFFFAOYSA-N	No	2.5	203.92	0
51369	BENALAXYL	C10929		C20H23NO3	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2	CJPQIRJHIZUAQP-UHFFFAOYSA-N	No	3.4	325.168	0
21803	Chlorpyrifos-methyl	C14520		C7H7Cl3NO3PS	COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl	HRBKVYFZANMGRE-UHFFFAOYSA-N	No	4.3	320.895	0
23017	3,5,6-TRICHLORO-2-PYRIDINOL		HMDB0039853	C5H2Cl3NO	C1=C(C(=O)NC(=C1Cl)Cl)Cl	WCYYAQFQZQEUEN-UHFFFAOYSA-N	No	3.2	196.92	0
17412	3-Methyl-4-nitrophenol			C7H7NO3	CC1=C(C=CC(=C1)O)[N+](=O)[O-]	PIIZYNQECPTVEO-UHFFFAOYSA-N	No	2.5	153.043	0
98490	1-Phenanthrenol	C11432	HMDB0059797	C14H10O	C1=CC=C2C(=C1)C=CC3=C2C=CC=C3O	GTBXZWADMKOZQJ-UHFFFAOYSA-N	No	4.1	194.073	0
114843	Intermedine	C10330		C15H25NO5	CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O	SFVVQRJOGUKCEG-OPQSFPLASA-N	No	-0.4	299.173	0
6451600	UNII-26SK597UWV			C12H22CoO14	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Co+2]	BMJZVKPTRWYLKB-IYEMJOQQSA-L	Yes	NA	449.034	0
16198951	Cathelicidin			C205H340N60O53	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N	POIUWJQBRNEFGX-XAMSXPGMSA-N	No	-20.7	4492.582	0
25322932	2,4-dinitrophenyl-S-glutathione			C16H18N5O10S-	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]	FXEUKVKGTKDDIQ-UWVGGRQHSA-M	No	-1.6	472.077	-1
4129546	clopidogrel carboxylic acid			C15H14ClNO2S	C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O	DCASRSISIKYPDD-UHFFFAOYSA-N	No	1.1	307.043	0
10066813	UNII-6Z681APD51			C16H18ClNO4S	COC(=O)C(C1=CC=CC=C1Cl)N2CCC(C(=CC(=O)O)C2)S	CWUDNVCEAAXNQA-AWGNNQSZSA-N	No	-0.1	355.065	0
11214940	ERASTIN	C21478		C30H31ClN4O4	CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl	BKQFRNYHFIQEKN-UHFFFAOYSA-N	No	4.8	546.203	0
9930827	Olesoxime			C27H45NO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO)CCC34C)C	QNTASHOAVRSLMD-SIWSWZRQSA-N	No	8.8	399.35	0
124246	Iguratimod	D01146		C17H14N2O6S	CS(=O)(=O)NC1=C(C=C2C(=C1)OC=C(C2=O)NC=O)OC3=CC=CC=C3	ANMATWQYLIFGOK-UHFFFAOYSA-N	No	1.4	374.057	0
6247	Calcium aspirin	D07579		C18H14CaO8	CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].[Ca+2]	KRALOLGXHLZTCW-UHFFFAOYSA-L	Yes	NA	398.031	0
9808022	Cinaciguat	D07577		C36H39NO5	C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCN(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O	WPYWMXNXEZFMAK-UHFFFAOYSA-N	No	4.9	565.283	0
11304743	Riociguat	D09572		C20H19FN8O2	CN(C1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N)C(=O)OC	WXXSNCNJFUAIDG-UHFFFAOYSA-N	No	1.6	422.162	0
14671368	NaCNO			CNNaO	[C-]#[N+][O-].[Na+]	LIXWSNVLHFNXAJ-UHFFFAOYSA-N	Yes	NA	64.988	0
71171	Dihydroergotamine mesylate	D02211		C34H41N5O8S	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O	ADYPXRFPBQGGAH-UMYZUSPBSA-N	Yes	NA	679.268	0
10044	2,2,3-TRIMETHYLBUTANE			C7H16	CC(C)C(C)(C)C	ZISSAWUMDACLOM-UHFFFAOYSA-N	No	3.3	100.125	0
16136245	Degarelix	D08901		C82H103ClN18O16	CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NC(=O)N)NC(=O)C(CC3=CC=C(C=C3)NC(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CC5=CN=CC=C5)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C(CC7=CC8=CC=CC=C8C=C7)NC(=O)C	MEUCPCLKGZSHTA-XYAYPHGZSA-N	No	3.5	1630.749	0
65370	Glatiramer			C23H41N5O11	CC(C(=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=O)O)N.C(CC(=O)O)C(C(=O)O)N	YLOCGHYTXIINAI-XKUOMLDTSA-N	Yes	NA	563.28	0
3081884	Glatiramer acetate			C25H45N5O13	CC(C(=O)O)N.CC(=O)O.C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=O)O)N.C(CC(=O)O)C(C(=O)O)N	FHEAIOHRHQGZPC-KIWGSFCNSA-N	Yes	NA	623.301	0
10460379	HDAC inhibitor			C28H39N5O7	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCNC(=O)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C	YLJRILGAXBHXDZ-GOTSBHOMSA-N	No	1.2	557.285	0
17730	Sunset Yellow FCF	C19531		C16H10N2Na2O7S2	C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]	OIQPTROHQCGFEF-UHFFFAOYSA-L	Yes	NA	451.972	0
26248	Diacerein	D07270		C19H12O8	CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)OC(=O)C	TYNLGDBUJLVSMA-UHFFFAOYSA-N	No	1.9	368.053	0
22913969	26691-13-4			C3H9NS2	C(C(CS)N)S	DJQYYYCQOZMCRC-UHFFFAOYSA-N	No	-0.1	123.018	0
171403	Uralyt-U			C12H12K3Na3O15	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[Na+].[Na+].[Na+].[K+].[K+].[K+]	IYKMDRMCUIFHRA-UHFFFAOYSA-H	Yes	NA	581.878	0
24802	2-(carboxymethyl)-2-hydroxybutanedioate			C6H6O7-2	C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O	KRKNYBCHXYNGOX-UHFFFAOYSA-L	No	-0.4	190.011	-2
216326	Lenalidomide	D04687	HMDB0014623	C13H13N3O3	C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N	GOTYRUGSSMKFNF-UHFFFAOYSA-N	No	-0.5	259.096	0
10095659	Givinostat hydrochloride			C24H28ClN3O4	CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO.Cl	QKSGNWJOQMSBEP-UHFFFAOYSA-N	Yes	NA	457.177	0
24117	Allyl phenoxyacetate		HMDB0031610	C11H12O3	C=CCOC(=O)COC1=CC=CC=C1	VUFZVGQUAVDKMC-UHFFFAOYSA-N	No	2.1	192.079	0
636402	Carbenoxolone disodium	D01899		C34H48Na2O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)[O-])C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)[O-])C)C)C)C.[Na+].[Na+]	BQENDLAVTKRQMS-SBBGFIFASA-L	Yes	NA	614.32	0
1456	1h-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one			C9H5N3O2	C1=CC=C2C(=C1)N=CC3=NOC(=O)N23	LZMHWZHOZLVYDL-UHFFFAOYSA-N	No	1.1	187.038	0
161464	Leonurine	C16985		C14H21N3O5	COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N	WNGSUWLDMZFYNZ-UHFFFAOYSA-N	No	0.5	311.148	0
21584119	EtOAc methanol			C5H12O3	CCOC(=O)C.CO	UREBWPXBXRYXRJ-UHFFFAOYSA-N	Yes	NA	120.079	0
122635	Emodin anthrone		HMDB0036457	C15H12O4	CC1=CC(=C2C(=C1)CC3=CC(=CC(=C3C2=O)O)O)O	LAJSXCAVRQXZIO-UHFFFAOYSA-N	No	3.2	256.074	0
119324	Deepoxy-deoxynivalenol			C15H20O5	CC1=CC2C(C(C1=O)O)(C3(CC(C(C3=C)O2)O)C)CO	ZACLXWTWERGCLX-MDUHGFIHSA-N	No	0	280.131	0
637858	Piperlongumine	C10166	HMDB0030341	C17H19NO5	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	VABYUUZNAVQNPG-BQYQJAHWSA-N	No	2.1	317.126	0
11748698	Galanthamine N-Oxide			C17H21NO4	C[N+]1(CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O)[O-]	LROQBKNDGTWXET-FVWDGWMTSA-N	No	1.3	303.147	0
443669	Powelline	C12163		C17H19NO4	COC1=C2CN3CCC4(C3CC(C=C4)O)C2=CC5=C1OCO5	VXTCKUJRGBGTEH-NCAQKEMTSA-N	No	1.7	301.131	0
11658860	Lorcaserin			C11H14ClN	CC1CNCCC2=C1C=C(C=C2)Cl	XTTZERNUQAFMOF-QMMMGPOBSA-N	No	2.7	195.081	0
435038	CTX1			C14H10N4	C1=CC2=C(C=C1N)N=C3C=C(C=CC3=C2C#N)N	PUMGFEMNXBLDKD-UHFFFAOYSA-N	No	1.5	234.091	0
127516	9-Fluoroprednisolone	C14484		C21H27FO5	CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O	WAIJIHDWAKJCBX-BULBTXNYSA-N	No	1.5	378.184	0
224246	ISOFLUPREDONE ACETATE	"C14636;D04627"		C23H29FO6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)O	ZOCUOMKMBMEYQV-GSLJADNHSA-N	No	1.5	420.195	0
5311081	Endomorphin 2		HMDB0005774	C32H37N5O5	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)N	XIJHWXXXIMEHKW-LJWNLINESA-N	No	2.3	571.279	0
5311080	Endomorphin 1		HMDB0005773	C34H38N6O5	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)N	ZEXLJFNSKAHNFH-SYKYGTKKSA-N	No	2.4	610.29	0
41684	NITAZOXANIDE	D02486	HMDB0014649	C12H9N3O5S	CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-]	YQNQNVDNTFHQSW-UHFFFAOYSA-N	No	2	307.026	0
23667300	CEFOXITIN SODIUM	"C08106;D00913"		C16H16N3NaO7S2	COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3.[Na+]	GNWUOVJNSFPWDD-XMZRARIVSA-M	Yes	NA	449.033	0
66645351	UNII-160DHE331M			C21H20O9S	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)OS(=O)(=O)O)OC)O	NEJVQQBBTRFOHB-FCXRPNKRSA-N	No	2.6	448.083	0
71315012	UNII-BE1PK7RL4M			C27H28O12	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC)O	BNSAVBGHRVFVNN-XSCLDSQRSA-N	No	1.6	544.158	0
86398	Fludioxonil	C18462		C12H6F2N2O2	C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N	MUJOIMFVNIBMKC-UHFFFAOYSA-N	No	2.6	248.04	0
24958200	Niraparib	D10140		C19H20N4O	C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N	PCHKPVIQAHNQLW-CQSZACIVSA-N	No	2.2	320.164	0
16131438	Humanin			C119H204N34O32S2	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(CCSC)N	DPEUWKZJZIPZKE-OFANTOPUSA-N	No	-6.7	2686.486	0
102017630	Humanin A			C119H204N34O32S	CCC(C)C(C(=NC(CC(=O)O)C(=NC(CC(C)C)C(=O)N1CCCC1C(=NC(C(C)C)C(=NC(CCCCN)C(=NC(CCCNC(=N)N)C(=NC(CCCNC(=N)N)C(=NC(C)C(=O)O)O)O)O)O)O)O)O)N=C(C(CCC(=O)O)N=C(C(CO)N=C(C(C(C)O)N=C(C(CC(C)C)N=C(C(CC(C)C)N=C(C(CC(C)C)N=C(C(CC(C)C)N=C(C(C)N=C(C(CO)N=C(C(CC2=CC=CC=C2)N=C(CN=C(C(CCCNC(=N)N)N=C(C3CCCN3C(=O)C(C)N=C(C(CCSC)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O	DNMPOJVGHFSVRD-YEQHPWQUSA-N	No	4.5	2654.514	0
101018316	Tensin			C67H116N12O20	CCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)CC(C)C)CO)CC(C)C)CCC(=O)N)CC(C)C)C(C)CC)CCC(=O)O)C)O	XUHRVZXFBWDCFB-QRTDKPMLSA-N	No	4.8	1408.843	0
123833	polyglyconate	D05558		C8H10O7	C1COC(=O)OC1.C1C(=O)OCC(=O)O1	MFRCZYUUKMFJQJ-UHFFFAOYSA-N	Yes	NA	218.043	0
5360733	NALBUPHINE HYDROCHLORIDE	D00843		C21H28ClNO4	C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O.Cl	YZLZPSJXMWGIFH-BCXQGASESA-N	Yes	NA	393.171	0
6440877	Styrene-maleic acid polymer			C12H12O4	C=CC1=CC=CC=C1.C(=CC(=O)O)C(=O)O	LFWGYTIGZICTTE-BTJKTKAUSA-N	Yes	NA	220.074	0
54713659	Cabotegravir	D10548		C19H17F2N3O5	CC1COC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O	WCWSTNLSLKSJPK-LKFCYVNXSA-N	No	2.1	405.114	0
71597391	triterpenoids			C29H44O5	CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)O)O)O)C)C)C2C1)C)C(=O)O)C	WYJAKKNMIDWZKG-VJZIOILKSA-N	No	3.9	472.319	0
636822	alpha-Asarone	C17846	HMDB0031469	C12H16O3	CC=CC1=CC(=C(C=C1OC)OC)OC	RKFAZBXYICVSKP-AATRIKPKSA-N	No	3	208.11	0
77050711	Oteseconazole			C23H16F7N5O2	C1=CC(=CC=C1C2=CN=C(C=C2)C(C(CN3C=NN=N3)(C4=C(C=C(C=C4)F)F)O)(F)F)OCC(F)(F)F	IDUYJRXRDSPPRC-NRFANRHFSA-N	No	4.2	527.119	0
91886002	UNII-7WJ1XH4Z6A			C22H14F7N5O2	C1=CC(=CC=C1C2=CN=C(C=C2)C(C(CN3C=NN=N3)(C4=C(C=C(C=C4)F)F)O)(F)F)OC(F)(F)F	NCEHACHJIXJSPD-FQEVSTJZSA-N	No	4.3	513.104	0
10028772	mycophenolic acid acyl glucuronide	C20383	HMDB0060491	C23H28O12	CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC	QBMSTEZXAMABFF-UEARNRKISA-N	No	1.6	496.158	0
5362549	hydrogen(.)			H	[H]	YZCKVEUIGOORGS-UHFFFAOYSA-N	No	0	1.008	0
2827646	Sirtinol			C26H22N2O2	CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2N=CC3=C(C=CC4=CC=CC=C43)O	UXJFDYIHRJGPFS-UHFFFAOYSA-N	No	5.3	394.168	0
29963	CALCIUM DOBESILATE	D07427		C12H10CaO10S2	C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.C1=CC(=C(C=C1O)S(=O)(=O)[O-])O.[Ca+2]	QGNBTYAQAPLTMX-UHFFFAOYSA-L	Yes	NA	417.934	0
71511839	etelcalcetide	D10676		C38H73N21O10S2	CC(C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CSSCC(C(=O)O)N)NC(=O)C	ANIAZGVDEUQPRI-ZJQCGQFWSA-N	No	-10.7	1047.529	0
5481180	tenofovir diphosphate			C9H16N5O10P3	CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O	IACQCQDWSIQSRP-ZCFIWIBFSA-N	No	-3.8	447.011	0
77843966	Cefiderocol			C30H34ClN7O10S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)[O-]	DBPPRLRVDVJOCL-FQRUVTKNSA-N	No	1	751.15	0
9723	Cuprizone			C14H22N4O2	C1CCC(=NNC(=O)C(=O)NN=C2CCCCC2)CC1	DSRJIHMZAQEUJV-UHFFFAOYSA-N	No	1.6	278.174	0
372001	Isoniazid analog			C16H14N4O5	COC(=O)C1=CC=CC=C1NC(=O)C(=O)NNC(=O)C2=CC=NC=C2	SIFIASVMCYKANM-UHFFFAOYSA-N	No	2	342.096	0
61021	METALDEHYDE	C18744		C8H16O4	CC1OC(OC(OC(O1)C)C)C	GKKDCARASOJPNG-UHFFFAOYSA-N	No	1.1	176.105	0
133082075	Perlite			Al2CaFe2K2MgNa2O12Si	[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].O=[Mg].O=[Si]=O.O=[Ca].[Na+].[Na+].[Al+3].[Al+3].[K+].[K+].[Fe+3].[Fe+3]	SHFGJEQAOUMGJM-UHFFFAOYSA-N	Yes	NA	573.603	0
16220172	Ivacaftor	D09916	HMDB0015705	C24H28N2O3	CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C	PURKAOJPTOLRMP-UHFFFAOYSA-N	No	5.6	392.21	0
9854012	Cangrelor	D03359		C17H25Cl2F3N5O12P3S2	CSCCNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O)SCCC(F)(F)F	PAEBIVWUMLRPSK-IDTAVKCVSA-N	No	-1	774.948	0
5477143	NSC295120			C46H55N3O11	CC1C=CC=C(C(=O)NC2=C3C(=NC(N3C4=CC=CC=C4)(C)C)C5=C6C(=C(C(=C5C2=O)O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	DDLGTZDPYOJTGQ-CPARFVAASA-N	No	6.9	825.384	0
11578610	Cyantraniliprole			C19H14BrClN6O2	CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C#N	DVBUIBGJRQBEDP-UHFFFAOYSA-N	No	3.9	472.005	0
442424	Genipin	C09780		C11H14O5	COC(=O)C1=COC(C2C1CC=C2CO)O	AZKVWQKMDGGDSV-BCMRRPTOSA-N	No	-0.7	226.084	0
91754484	PT-2385			C17H12F3NO4S	CS(=O)(=O)C1=C2C(C(CC2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)(F)F)O	ONBSHRSJOPSEGS-INIZCTEOSA-N	No	2.4	383.044	0
132583177	LOT-1			C75H126N12O14S2	CCCCCCCCCCCCCCCC(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CC=C(C=C2)OC(=O)CCCCCCCCCCCCCCC)C(C)CC)CCC(=O)N)CC(=O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N	SEKXRJKQJZKAIR-KHNPLWDGSA-N	No	12.4	1482.896	0
5281771	Echinacoside	C10450		C35H46O20	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O	FSBUXLDOLNLABB-ISAKITKMSA-N	No	-2.1	786.258	0
10470	OCTACOSANOIC ACID	C21933	HMDB0002348	C28H56O2	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	UTOPWMOLSKOLTQ-UHFFFAOYSA-N	No	12.9	424.428	0
9870652	FIMASARTAN	D10556		C27H31N7OS	CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CC(=S)N(C)C)C	AMEROGPZOLAFBN-UHFFFAOYSA-N	No	3.5	501.231	0
46908928	1201913-82-7	D09978		C22H28O7	CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2.O	ZXOCGDDVNPDRIW-NHFZGCSJSA-N	Yes	NA	404.184	0
161597	Methaneseleninic acid	C18902	HMDB0060489	CH4O2Se	C[Se](=O)O	UEQANLFPOFICBH-UHFFFAOYSA-N	No	NA	127.938	0
44630025	EDTA dipotassium salt			C10H14K2N2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.[K+].[K+]	QLBHNVFOQLIYTH-UHFFFAOYSA-L	Yes	NA	368.002	0
129650981	dichlorodihydrofluorescein			C20H12Cl2O5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C(C(C(=C5)O)Cl)Cl	YAYLCTBKTQQVRP-UHFFFAOYSA-N	No	3	402.006	0
9941444	Pasireotide			C58H66N10O9	C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN	VMZMNAABQBOLAK-DBILLSOUSA-N	No	4.7	1046.501	0
1414	12-Hht			C17H28O3	CCCCCC(C=CC=CCC=CCCCC(=O)O)O	KUKJHGXXZWHSBG-UHFFFAOYSA-N	No	4.1	280.204	0
68165256	Brigatinib	D10866		C29H39ClN7O2P	CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC	AILRADAXUVEEIR-UHFFFAOYSA-N	No	4.6	583.259	0
5291	Imatinib	D08066	HMDB0014757	C29H31N7O	CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5	KTUFNOKKBVMGRW-UHFFFAOYSA-N	No	3.5	493.259	0
129630722	histidine glutamate			C11H16N4O6	C1=C(NC=N1)CC(C(=O)OOC(=O)C(CCC(=O)O)N)N	ZLVGZHNHLKDPNE-GVHYBUMESA-N	No	-3.8	300.107	0
46941175	CHEMBL1773261			C23H23NO2	CC1=CC=CC=C1C2=CC(=CC=C2)CNC3=CC=C(C=C3)CCC(=O)O	RUPXKSLKGSSZCP-UHFFFAOYSA-N	No	5.1	345.173	0
124034	Swertisin	C17835		C22H22O10	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O	ABRULANJVVJLFI-DGHBBABESA-N	No	0.5	446.121	0
16061132	(+/-)18-HEPE			C20H30O3	CCC(C=CC=CCC=CCC=CCC=CCCCC(=O)O)O	LRWYBGFSVUBWMO-UXNZXXPISA-N	No	4.6	318.219	0
11667655	10(S),17(S)-DiHDoHE			C22H32O4	CCC=CCC(C=CC=CC=CC(CC=CCC=CCCC(=O)O)O)O	CRDZYJSQHCXHEG-XLBFCUQGSA-N	No	4	360.23	0
107985	triptolide	C09204		C20H24O6	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C	DFBIRQPKNDILPW-CIVMWXNOSA-N	No	0.2	360.157	0
24753988	Gly-Phe-AFC			C21H18F3N3O4	C1=CC=C(C=C1)CC(C(=O)NC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F)NC(=O)CN	NHUKEOWPMJKWGH-INIZCTEOSA-N	No	1.9	433.125	0
56843331	Semaglutide			C187H291N45O59	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(CC6=CN=CN6)N	DLSWIYLPEUIQAV-CCUURXOWSA-N	No	-5.8	4113.122	0
11235729	Saxagliptin			C18H25N3O2	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	QGJUIPDUBHWZPV-KFHUQKARSA-N	No	0.7	315.195	0
10096344	Linagliptin	D09566		C25H28N8O2	CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C	LTXREWYXXSTFRX-QGZVFWFLSA-N	No	1.9	472.234	0
182137	Esketamine	D07283		C13H16ClNO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl	YQEZLKZALYSWHR-ZDUSSCGKSA-N	No	2.2	237.092	0
10624	Psilocybin	C07576		C12H17N2O4P	CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O	QVDSEJDULKLHCG-UHFFFAOYSA-N	No	-1.6	284.093	0
442972	CYCLOPAMINE	C10798		C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-LAFRSMQTSA-N	No	3.5	411.314	0
421610	GANT61			C27H35N5	CN(C)C1=CC=CC=C1CN2CCCN(C2C3=CC=NC=C3)CC4=CC=CC=C4N(C)C	KVQOGDQTWWCZFX-UHFFFAOYSA-N	No	4.2	429.289	0
2817763	PR-619			C7H5N5S2	C1=C(C(=NC(=C1SC#N)N)N)SC#N	ZXOBLNBVNROVLC-UHFFFAOYSA-N	No	1.3	222.999	0
19509	2-Picolylamine	C17926		C6H8N2	C1=CC=NC(=C1)CN	WOXFMYVTSLAQMO-UHFFFAOYSA-N	No	-0.2	108.069	0
73659	Maslinic acid	C16939	HMDB0002392	C30H48O4	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C	MDZKJHQSJHYOHJ-LLICELPBSA-N	No	6.5	472.355	0
518696	oxo(oxoferriooxy)iron			Fe2O3	O=[Fe]O[Fe]=O	JEIPFZHSYJVQDO-UHFFFAOYSA-N	No	NA	159.855	0
129829215	tetrahydroxybutylimidazole			C7H12N2O4	C1=CN=C(N1)C(CCC(O)(O)O)O	BTXHSAPBHQYARO-UHFFFAOYSA-N	No	-2	188.08	0
9918693	Ginsenoside Rg3	C20778		C42H72O13	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C	RWXIFXNRCLMQCD-JBVRGBGGSA-N	No	4	784.497	0
3290	ethopropazine	D08426	HMDB0014536	C19H24N2S	CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31	CDOZDBSBBXSXLB-UHFFFAOYSA-N	No	4.8	312.166	0
11703255	Resatorvid			C15H17ClFNO4S	CCOC(=O)C1=CCCCC1S(=O)(=O)NC2=C(C=C(C=C2)F)Cl	LEEIJTHMHDMWLJ-CQSZACIVSA-N	No	3	361.055	0
3539116	dimethylthiophosphate			C2H6O3PS-	COP(=S)([O-])OC	WWJJVKAEQGGYHJ-UHFFFAOYSA-M	No	0.5	140.978	-1
655	DETP	C06607	HMDB0001460	C4H11O3PS	CCOP(=S)(O)OCC	PKUWKAXTAVNIJR-UHFFFAOYSA-N	No	1.4	170.017	0
170295	40321-99-1		HMDB0094679	C16H22O5	CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O	RYPQSGURZSTFSX-UHFFFAOYSA-N	No	2.5	294.147	0
119096	40321-98-0		HMDB0094645	C16H20O5	CCC(CCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O	HCWNFKHKKHNSSL-UHFFFAOYSA-N	No	2	292.131	0
20392	2-(Methoxycarbonyl)benzoic acid		HMDB0002130	C9H8O4	COC(=O)C1=CC=CC=C1C(=O)O	FNJSWIPFHMKRAT-UHFFFAOYSA-N	No	1.1	180.042	0
75318	Monoethyl phthalate		HMDB0002120	C10H10O4	CCOC(=O)C1=CC=CC=C1C(=O)O	YWWHKOHZGJFMIE-UHFFFAOYSA-N	No	1.8	194.058	0
31736	Monobenzyl phthalate		HMDB0061744	C15H12O4	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O	XIKIUQUXDNHBFR-UHFFFAOYSA-N	No	3.3	256.074	0
164825	Tartrazine	C07574		C16H9N4Na3O9S2	C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]	UJMBCXLDXJUMFB-UHFFFAOYSA-K	Yes	NA	533.95	0
9987879	novokinin			C39H61N11O7	CC(C)CC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N	WCJSVACAALWGRF-LQPYQXOBSA-N	No	-2.1	795.476	0
16137271	Insulin detemir			C267H402N64O76S6	CCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C5CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C6CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5)C(C)C)CC(C)C)CC7=CC=C(C=C7)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC8=CNC=N8)CO)NC(=O)C(CC(C)C)NC(=O)C(CC9=CNC=N9)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6)C(C)CC)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN)CO)CC(C)C)CC1=CC=C(C=C1)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)N)C(=O)O	UGOZVNFCFYTPAZ-IOXYNQHNSA-N	No	-3.5	5914.795	0
3549	ha14-1			C17H17BrN2O5	CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Br)N	SXJDCULZDFWMJC-UHFFFAOYSA-N	No	3	408.032	0
13039058	24-Epibrassinolide			C28H48O6	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O	IXVMHGVQKLDRKH-YEJCTVDLSA-N	No	4.8	480.345	0
49846579	ABT-199	D10679		C45H50ClN7O7S	CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C	LQBVNQSMGBZMKD-UHFFFAOYSA-N	No	8.2	867.318	0
11822705	Bcl-2 Inhibitor			C16H16N2O4	COC1=CC(=C(C=C1)N=O)CCC2=C(C=CC(=C2)OC)N=O	YPSXFMHXRZAGTG-UHFFFAOYSA-N	No	2.8	300.111	0
442021	BRUCINE	C09084		C23H26N2O4	COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC	RRKTZKIUPZVBMF-IBTVXLQLSA-N	No	1	394.189	0
5352019	paclitaxel			C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-PKCHNARUSA-N	No	2.5	853.331	0
14670	Prothipendyl	D07313		C16H19N3S	CN(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3	JTTAUPUMOLRVRA-UHFFFAOYSA-N	No	3.4	285.13	0
9863776	5Z-7-Oxozeaenol			C19H22O7	CC1CC=CC(=O)C(C(CC=CC2=CC(=CC(=C2C(=O)O1)O)OC)O)O	NEQZWEXWOFPKOT-BYRRXHGESA-N	No	2.6	362.137	0
638278	isoliquiritigenin	C08650	HMDB0037316	C15H12O4	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O	DXDRHHKMWQZJHT-FPYGCLRLSA-N	No	3.2	256.074	0
24884447	Potassium Urate			C5H4K2N4O4	C12=C(NC(=O)N1)N=C(N=C2[O-])[O-].O.[K+].[K+]	JPLWGHCICJULQN-UHFFFAOYSA-L	Yes	NA	261.951	0
3032791	Thiophanate-methyl	C14432		C12H14N4O4S2	COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC	QGHREAKMXXNCOA-UHFFFAOYSA-N	No	2.6	342.046	0
108130	Schisandrin B			C23H28O6	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3	RTZKSTLPRTWFEV-UHFFFAOYSA-N	No	5.1	400.189	0
174277	Rubschisandrin	C10621		C23H28O6	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3	RTZKSTLPRTWFEV-QWHCGFSZSA-N	No	5.1	400.189	0
5329098	Semaxanib	D05819		C15H14N2O	CC1=CC(=C(N1)C=C2C3=CC=CC=C3NC2=O)C	WUWDLXZGHZSWQZ-WQLSENKSSA-N	No	2.5	238.111	0
16218742	DOTAP methosulfate			C43H83NO8S	CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.COS(=O)(=O)[O-]	RSMRWWHFJMENJH-LQDDAWAPSA-M	Yes	NA	773.584	0
100984821	Lipofectamine			C54H107N6O5+	CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OC(=O)CCCCCCCC=CCCCCCCCC	SDUUFYGDEZFXCY-WRBBJXAJSA-O	No	13.1	919.83	1
11556427	Anacetrapib	D08855		C30H25F10NO3	CC1C(OC(=O)N1CC2=C(C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3OC)F)C(C)C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F	MZZLGJHLQGUVPN-HAWMADMCSA-N	No	8.8	637.167	0
5281647	Mangiferin	C10077		C19H18O11	C1=C2C(=CC(=C1O)O)OC3=CC(=C(C(=C3C2=O)O)C4C(C(C(C(O4)CO)O)O)O)O	AEDDIBAIWPIIBD-ZJKJAXBQSA-N	No	-0.4	422.085	0
4775	4-PHENYLBUTYRIC ACID	C21793	HMDB0000543	C10H12O2	C1=CC=C(C=C1)CCCC(=O)O	OBKXEAXTFZPCHS-UHFFFAOYSA-N	No	2.4	164.084	0
348154	Dihydrocaffeic acid	C10447	HMDB0000423	C9H10O4	C1=CC(=C(C=C1CCC(=O)O)O)O	DZAUWHJDUNRCTF-UHFFFAOYSA-N	No	-0.5	182.058	0
9887712	Dapagliflozin	D08897		C21H25ClO6	CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl	JVHXJTBJCFBINQ-ADAARDCZSA-N	No	2.3	408.134	0
66245	Sotalol hydrochloride	D01026		C12H21ClN2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl	VIDRYROWYFWGSY-UHFFFAOYSA-N	Yes	NA	308.096	0
90471153	Protease-Activated Receptor-4			C33H46N8O7	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)CN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)N	NAIYNSCJEHHFMV-FWEHEUNISA-N	No	-0.5	666.349	0
9871419	Ticagrelor	D09017	HMDB0015702	C23H28F2N6O4S	CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC(=C(C=C4)F)F)N=NN2C5CC(C(C5O)O)OCCO	OEKWJQXRCDYSHL-FNOIDJSQSA-N	No	2	522.186	0
107944	Gesagram			C23H36Cl2N6O2	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C.CCNC1=NC(=NC(=N1)Cl)NC(C)C	NZJFTRDXVFTTGC-UHFFFAOYSA-N	Yes	NA	498.228	0
3084099	Silicon nitride			N4Si3	N12[Si]34N5[Si]16N3[Si]25N46	HQVNEWCFYHHQES-UHFFFAOYSA-N	No	NA	139.943	0
15980638	CHEMBL1087015			C18H17F3N4O3S	C1CN(CCC1OC2=CC=CC=C2C(F)(F)F)C3=NC=C(S3)C4=NOC(=N4)CO	AEDMQUAPBVOJNN-UHFFFAOYSA-N	No	3.6	426.097	0
5121967	Suc-Leu-Leu-Val-Tyr-AMC			C40H53N5O10	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CCC(=O)O	UVFAEQZFLBGVRM-UHFFFAOYSA-N	No	4.3	763.379	0
5315472	Bisdemethoxycurcumin		HMDB0002114	C19H16O4	C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O	PREBVFJICNPEKM-YDWXAUTNSA-N	No	3.3	308.105	0
114690	Precirol			C37H76O7	CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.C(C(CO)O)O	FETSQPAGYOVAQU-UHFFFAOYSA-N	Yes	NA	632.559	0
60151560	Saroglitazar			C25H29NO4S	CCOC(CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)O	MRWFZSLZNUJVQW-DEOSSOPVSA-N	No	4.9	439.182	0
121000421	UNII-K8V5DLS63R			C50H56MgN2O8S2	CCOC(CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)[O-].CCOC(CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)[O-].[Mg+2]	UJYFZCVPOSZDMK-YPPDDXJESA-L	Yes	NA	900.333	0
462382	MG-132			C26H41N3O5	CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	TZYWCYJVHRLUCT-VABKMULXSA-N	No	4.8	475.305	0
11979606	Lopinavir mixture with ritonavir	D02498		C74H96N10O10S2	CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O.CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	OFFWOVJBSQMVPI-RMLGOCCBSA-N	Yes	NA	1348.675	0
32169	ARTICAINE HYDROCHLORIDE	D02991		C13H21ClN2O3S	CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC.Cl	GDWDBGSWGNEMGJ-UHFFFAOYSA-N	Yes	NA	320.096	0
6398764	Tenofovir Disoproxil Fumarate	D01982		C23H34N5O14P	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C.C(=CC(=O)O)C(=O)O	VCMJCVGFSROFHV-WZGZYPNHSA-N	Yes	NA	635.184	0
71451611	311309-27-0			C45H72N14O10	CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(C(C)C)N	JFZCLMZUABKABL-GVCDGELBSA-N	No	-2.5	968.556	0
12299899	Integerrimine			C18H25NO5	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C	HKODIGSRFALUTA-RCDLFFMESA-N	No	1.1	335.173	0
219078	Lacosamide	D07299		C13H18N2O3	CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1	VPPJLAIAVCUEMN-GFCCVEGCSA-N	No	0.3	250.132	0
6912404	ERITORAN			C66H126N2O19P2	CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC(CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OCCCCCCCCCC	BPSMYQFMCXXNPC-MFCPCZTFSA-N	No	15.4	1312.843	0
440946	levan n	C06215		C18H32O16	C(C1C(C(C(O1)(CO)OCC2C(C(C(O2)(CO)OCC3C(C(C(O3)(CO)O)O)O)O)O)O)O)O	ZFTFOHBYVDOAMH-XNOIKFDKSA-N	No	-6	504.169	0
2828334	Necrostatin-1			C13H13N3OS	CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32	TXUWMXQFNYDOEZ-UHFFFAOYSA-N	No	1.9	259.078	0
643953	Necrostatin 2 racemate			C13H12ClN3O2	CN1C(=O)C(NC1=O)CC2=CNC3=C2C=CC=C3Cl	WIKGAEMMNQTUGL-UHFFFAOYSA-N	No	1.9	277.062	0
57340685	JNK-IN-7			C28H27N7O2	CN(C)CC=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4	RADRIIWGHYFWPP-WEVVVXLNSA-N	No	3	493.223	0
37123	DIFLUBENZURON	"C14427;D07829"	HMDB0031778	C14H9ClF2N2O2	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F	QQQYTWIFVNKMRW-UHFFFAOYSA-N	No	3.9	310.032	0
2734363	342002-80-6			C10H13BO4	B(C1=CC(=CC=C1)C(=O)OC(C)C)(O)O	HXVODQWMURGQMP-UHFFFAOYSA-N	No	NA	208.091	0
15950844	SCHEMBL1532882			C18H19N3O3	C1CN(CCC1C(=O)NC2=CC=CC=C2)C(=O)OC3=CN=CC=C3	PLCMZPFTMOAGOE-UHFFFAOYSA-N	No	1.9	325.143	0
42540	1,2,3,6,7,8-HEXACHLORODIBENZO-P-DIOXIN	C18101		C12H2Cl6O2	C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=CC(=C(C(=C3O2)Cl)Cl)Cl	YCLUIPQDHHPDJJ-UHFFFAOYSA-N	No	7.4	389.816	0
27125	ESTETROL			C18H24O4	CC12CCC3C(C1C(C(C2O)O)O)CCC4=C3C=CC(=C4)O	AJIPIJNNOJSSQC-NYLIRDPKSA-N	No	1.5	304.167	0
5364475	3-OCTEN-1-OL		HMDB0035768	C8H16O	CCCCC=CCCO	YDXQPTHHAPCTPP-AATRIKPKSA-N	No	2.4	128.12	0
1732	4-Chloro-3-methylphenol	"C14331;D03468"		C7H7ClO	CC1=C(C=CC(=C1)O)Cl	CFKMVGJGLGKFKI-UHFFFAOYSA-N	No	3.1	142.019	0
8103	1-Hexanol		HMDB0012971	C6H14O	CCCCCCO	ZSIAUFGUXNUGDI-UHFFFAOYSA-N	No	2	102.104	0
150310	Eplerenone			C24H30O6	CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC	JUKPWJGBANNWMW-MKKQDWMASA-N	No	1.4	414.204	0
129635186	Ferric carboxymaltose			C24H47FeO25-	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(C(CO)O)C(C(C(=O)O)O)O)CO)CO)O)O)O)O.O.O.[OH-].[Fe]	CCLJGHUZDZTUTI-HAONTEFVSA-M	Yes	NA	791.176	-1
5281847	rottlerin	C10721		C30H28O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C=CC4=CC=CC=C4)OC(C=C3)(C)C)O)O	DEZFNHCVIZBHBI-ZHACJKMWSA-N	No	5.9	516.178	0
6451164	Rilpivirine	D09720	HMDB0061725	C22H18N6	CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N	YIBOMRUWOWDFLG-ONEGZZNKSA-N	No	4.5	366.159	0
57523941	905442-42-4			C13H13NO5	C1=CC2=C(C=C1O)OC(=O)C=C2CCC(C(=O)O)N	QEQAKQQRJFWPOR-JTQLQIEISA-N	No	-1.4	263.079	0
187888	Ethanone, 2-(methylnitrosoamino)-1-phenyl-			C9H10N2O2	CN(CC(=O)C1=CC=CC=C1)N=O	AAFYOVPTFNNVDN-UHFFFAOYSA-N	No	1.6	178.074	0
71752521	Hemapolin			C20H32OS	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5C(C4)S5)C	UPLPHRJJTCUQAY-WIRWPRASSA-N	No	5.2	320.217	0
19009	Palmatine	C05315		C21H22NO4+	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC	QUCQEUCGKKTEBI-UHFFFAOYSA-N	No	3.7	352.155	1
21594206	Entagenic acid			C30H48O5	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)O)C)C(=O)O)C	BUOLSBLQAQNNJC-ROVCOPEHSA-N	No	5.9	488.35	0
182689	Schaftoside			C26H28O14	C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	MMDUKUSNQNWVET-WMRYYKKOSA-N	No	-2.2	564.148	0
3080768	Gly-pro-glu			C12H19N3O6	C1CC(N(C1)C(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O	JJGBXTYGTKWGAT-YUMQZZPRSA-N	No	-5.1	301.127	0
2779853	Stattic			C8H5NO4S	C1=CC(=CC2=C1C=CS2(=O)=O)[N+](=O)[O-]	ZRRGOUHITGRLBA-UHFFFAOYSA-N	No	0.7	210.994	0
110635	Tadalafil	D02008	HMDB0014958	C22H19N3O4	CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36	WOXKDUGGOYFFRN-IIBYNOLFSA-N	No	2.3	389.138	0
65028	oseltamivir	"C08092;D08306"	HMDB0014343	C16H28N2O4	CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC	VSZGPKBBMSAYNT-RRFJBIMHSA-N	No	1.1	312.205	0
5281811	Tectorigenin	C10534	HMDB0042024	C16H12O6	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	OBBCRPUNCUPUOS-UHFFFAOYSA-N	No	2.6	300.063	0
5318767	Nicotiflorin	C21833		C27H30O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O	RTATXGUCZHCSNG-QHWHWDPRSA-N	No	-0.9	594.158	0
5481663	Narcissoside			C28H32O16	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O	UIDGLYUNOUKLBM-GEBJFKNCSA-N	No	-1	624.169	0
2723889	4-Mercaptopyridine			C5H5NS	C1=CNC=CC1=S	FHTDDANQIMVWKZ-UHFFFAOYSA-N	No	-0.7	111.014	0
10925836	HAuCl4			AuCl4H	Cl.Cl[Au](Cl)Cl	VDLSFRRYNGEBEJ-UHFFFAOYSA-K	Yes	NA	339.847	0
45110509	Paritaprevir			C40H43N7O7S	CC1=NC=C(N=C1)C(=O)NC2CCCCCC=CC3CC3(NC(=O)C4CC(CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8	UAUIUKWPKRJZJV-QPLHLKROSA-N	No	4.7	765.294	0
44513473	Anagliptin	D09780		C19H25N7O2	CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N	LDXYBEHACFJIEL-HNNXBMFYSA-N	No	0	383.207	0
69437	Tetraphenylethylene			C26H20	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	JLZUZNKTTIRERF-UHFFFAOYSA-N	No	8	332.157	0
194340	Maysin		HMDB0037419	C27H28O14	CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O	GKLSYIMLZDYQBJ-UHFFFAOYSA-N	No	-0.3	576.148	0
16720869	Emtricitabine Tenofovir			C17H24FN8O7PS	CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(O)O.C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F	SHZLHGQAJLHUML-GYPPTRPKSA-N	Yes	NA	534.121	0
5090	rofecoxib	"C07590;D00568"		C17H14O4S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3	RZJQGNCSTQAWON-UHFFFAOYSA-N	No	2.3	314.061	0
54673723	1350768-28-3			C11H14FNO	CC1C(OCCN1)C2=CC(=CC=C2)F	VHYVKJAQSJCYCK-UHFFFAOYSA-N	No	1.5	195.106	0
4762	phenmetrazine	C07432	HMDB0014968	C11H15NO	CC1C(OCCN1)C2=CC=CC=C2	OOBHFESNSZDWIU-UHFFFAOYSA-N	No	1.4	177.115	0
53465279	LESINURAD	D09921		C17H14BrN3O2S	C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)O	FGQFOYHRJSUHMR-UHFFFAOYSA-N	No	4.7	402.999	0
70602	1067-66-9			C12H28N2O5Si	COC(=O)CCNCCNCCC[Si](OC)(OC)OC	IKUCSZCOPRPNOY-UHFFFAOYSA-N	No	NA	308.177	0
7204	MCPA	C18528		C9H9ClO3	CC1=C(C=CC(=C1)Cl)OCC(=O)O	WHKUVVPPKQRRBV-UHFFFAOYSA-N	No	2.6	200.024	0
25226872	Ala-Hyp-Gly			C10H17N3O5	CC(C(=O)N1CC(CC1C(=O)NCC(=O)O)O)N	QEDRTIXTEAXNMY-XVMARJQXSA-N	No	-4.6	259.117	0
9883002	SB-3CT			C15H14O3S2	C1C(S1)CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3	LSONWRHLFZYHIN-UHFFFAOYSA-N	No	3.2	306.038	0
91438	Prednisone acetate	"C14668;D08416"		C23H28O6	CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)C=CC34C)C)O	MOVRKLZUVNCBIP-RFZYENFJSA-N	No	1.5	400.189	0
36708	PROPAFENONE HYDROCHLORIDE	D00640		C21H28ClNO3	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O.Cl	XWIHRGFIPXWGEF-UHFFFAOYSA-N	Yes	NA	377.176	0
9841438	15-epi-lipoxin A4			C20H32O5	CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O	IXAQOQZEOGMIQS-JEWNPAEBSA-N	No	3.1	352.225	0
25076820	APELIN-13			C69H111N23O16S	CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCSC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)N	XXCCRHIAIBQDPX-UHFFFAOYSA-N	No	-7.1	1549.83	0
87429227	hydroxy-selenomethionine			C5H11NO3Se	C[Se]CCC(C(=O)O)NO	KXIGXGAUZXFZHG-BYPYZUCNSA-N	No	NA	212.99	0
154083	BDE No 100 solution		HMDB0037532	C12H5Br5O	C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)Br	NSKIRYMHNFTRLR-UHFFFAOYSA-N	No	6.9	563.622	0
15509898	2,2',4,4',5,6'-Hexabromodiphenyl ether	C18138	HMDB0037526	C12H4Br6O	C1=C(C=C(C(=C1Br)OC2=CC(=C(C=C2Br)Br)Br)Br)Br	VHNPZYZQKWIWOD-UHFFFAOYSA-N	No	7.6	643.53	0
106027	Perfluorohexadecanoic acid			C16HF31O2	C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	OJMBMWRMTMHMSZ-UHFFFAOYSA-N	No	10.3	813.948	0
10951331	CORM-2			C6Cl4O6Ru2	[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].Cl[Ru]Cl.Cl[Ru]Cl	JYHHJVKGDCZCCL-UHFFFAOYSA-J	Yes	NA	515.652	0
9794442	Creatine pyruvate			C7H13N3O5	CC(=O)C(=O)O.CN(CC(=O)O)C(=N)N	DLNGCCQFGNSBOP-UHFFFAOYSA-N	Yes	NA	219.086	0
15981397	Vonoprazan			C17H16FN3O2S	CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3	BFDBKMOZYNOTPK-UHFFFAOYSA-N	No	2	345.095	0
5282136	lafutidine	D01131	HMDB0240216	C22H29N3O4S	C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCNC(=O)CS(=O)CC3=CC=CO3	KMZQAVXSMUKBPD-DJWKRKHSSA-N	No	1.4	431.188	0
185617	Scutellarin			C21H18O12	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O	DJSISFGPUUYILV-ZFORQUDYSA-N	No	0.8	462.08	0
4077460	SEW2871			C20H10F6N2OS	C1=CC=C(C=C1)C2=C(SC(=C2)C3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C(F)(F)F	OYMNPJXKQVTQTR-UHFFFAOYSA-N	No	6.6	440.042	0
394397	Tizoxanide		HMDB0060597	C10H7N3O4S	C1=CC=C(C(=C1)C(=O)NC2=NC=C(S2)[N+](=O)[O-])O	FDTZUTSGGSRHQF-UHFFFAOYSA-N	No	3.2	265.016	0
10471	TRIACONTANOIC ACID		HMDB0030925	C30H60O2	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	VHOCUJPBKOZGJD-UHFFFAOYSA-N	No	13.9	452.459	0
8686	ERBON	C19072		C11H9Cl5O3	CC(C(=O)OCCOC1=CC(=C(C=C1Cl)Cl)Cl)(Cl)Cl	KMHZPJNVPCAUMN-UHFFFAOYSA-N	No	5.2	365.896	0
123814	Angiotensin IV	C15849	HMDB0001038	C40H54N8O8	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)N	QSBGWDDCOJYQGY-KOQODJNWSA-N	No	0.9	774.406	0
21930924	Flubromazolam			C17H12BrFN4	CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=C4F	VXGSZBZQCBNUIP-UHFFFAOYSA-N	No	2	370.023	0
17925	Delorazepam	D07784		C15H10Cl2N2O	C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl	CHIFCDOIPRCHCF-UHFFFAOYSA-N	No	3.1	304.017	0
19460	1,7-OCTADIENE			C8H14	C=CCCCCC=C	XWJBRBSPAODJER-UHFFFAOYSA-N	No	3.5	110.11	0
6442625	emerin			C20H16N2O2	COC1=CC=C(C=C1)C=C(C#N)C(=CC2=CC=C(C=C2)OC)C#N	HCHFRAXBELVCGG-JYFOCSDGSA-N	No	3.8	316.121	0
11950170	911417-87-3			C26H24N6O2	CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC5=C(C=C4)NN=C5	GKHIVNAUVKXIIY-UHFFFAOYSA-N	No	4.8	452.196	0
2180	amygdalin		HMDB0035030	C20H27NO11	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUCIJNAGGSZNQT-UHFFFAOYSA-N	No	-2.7	457.158	0
6915834	Zearalenol			C18H24O5	CC1CCCC(CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O)O	FPQFYIAXQDXNOR-RLFMVEGUSA-N	No	4	320.162	0
6437352	beta-Zearalenol	C14751		C18H24O5	CC1CCCC(CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O)O	FPQFYIAXQDXNOR-PMRAARRBSA-N	No	4	320.162	0
11969465	Marinobufagenin	C20036		C24H32O5	CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O	JMNQTHQLNRILMH-OBBGIPBRSA-N	No	2.5	400.225	0
6918296	Dutasteride	D03820	HMDB0015258	C27H30F6N2O2	CC12CCC3C(C1CCC2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CCC5C3(C=CC(=O)N5)C	JWJOTENAMICLJG-QWBYCMEYSA-N	No	5.4	528.221	0
5281319	Cucurbitacin E	C08797		C32H44O8	CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)O)C)C)C)O)O	NDYMQXYDSVBNLL-MUYMLXPFSA-N	No	3.2	556.304	0
123193	Methyl, dichloro-			CHCl2	[CH](Cl)Cl	ZJULYDCRWUEPTK-UHFFFAOYSA-N	No	1.5	82.946	0
214347	Dapivirine			C20H19N5	CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C	ILAYIAGXTHKHNT-UHFFFAOYSA-N	No	4.8	329.164	0
9574768	TENOFOVIR ALAFENAMIDE	D10428		C21H29N6O5P	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OC3=CC=CC=C3	LDEKQSIMHVQZJK-CAQYMETFSA-N	No	1.9	476.194	0
71492247	Tenofovir Alafenamide fumarate	D10605		C46H62N12O14P2	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OC3=CC=CC=C3.CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OC3=CC=CC=C3.C(=CC(=O)O)C(=O)O	SVUJNSGGPUCLQZ-FQQAACOVSA-N	Yes	NA	1068.398	0
70590	Tyr-tyr			C18H20N2O5	C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N)O	JAQGKXUEKGKTKX-HOTGVXAUSA-N	No	-1.9	344.137	0
136171075	Folfirinox			C65H76FN15O19Pt	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7.C1CCC(C(C1)[NH-])[NH-].C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.C1=C(C(=O)NC(=O)N1)F.C(=O)(C(=O)[O-])[O-].[Pt+4]	PJZDLZXMGBOJRF-CXOZILEQSA-L	Yes	NA	1584.507	0
11313622	Tideglusib			C19H14N2O2S	C1=CC=C(C=C1)CN2C(=O)N(SC2=O)C3=CC=CC4=CC=CC=C43	PMJIHLSCWIDGMD-UHFFFAOYSA-N	No	4.3	334.078	0
6099081	150849-52-8			C19H11IN5NaO8S2	C1=CC(=CC=C1N2N=C(N=[N+]2C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])I.[Na+]	JUJBNYBVVQSIOU-UHFFFAOYSA-M	Yes	NA	650.899	0
11695508	URAT-1 inhibitor			C15H11Cl2NO3	C1COC2=CC=CC=C2N1C(=O)C3=CC(=C(C(=C3)Cl)O)Cl	ASUMVAPLXCRBMA-UHFFFAOYSA-N	No	3.6	323.012	0
5281954	Tectochrysin	C11621		C16H12O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O	IRZVHDLBAYNPCT-UHFFFAOYSA-N	No	2.4	268.074	0
56640146	Dasabuvir	D10553		C26H27N3O5S	CC(C)(C)C1=C(C(=CC(=C1)N2C=CC(=O)NC2=O)C3=CC4=C(C=C3)C=C(C=C4)NS(=O)(=O)C)OC	NBRBXGKOEOGLOI-UHFFFAOYSA-N	No	4.3	493.167	0
67249	Pelargonidin chloride		HMDB0125089	C15H11ClO5	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O.[Cl-]	YPVZJXMTXCOTJN-UHFFFAOYSA-N	Yes	NA	306.03	0
443648	Pelargonidin 3-glucoside	C12137		C21H21O10+	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	ABVCUBUIXWJYSE-GQUPQBGVSA-O	No	NA	433.113	1
443918	pelargonidin 3-O-rutinoside betaine			C27H30O14	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC=C(C=C5)O)O)O)O)O)O)O	QCORKUZRFLLFCU-ASZXTAQUSA-N	No	-2.5	578.164	0
202195	Colistin A			C53H100N16O13	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O	XDJYMJULXQKGMM-RVYUQJQSSA-N	No	-2.8	1168.766	0
52945794	Dimethylaminoparthenolide			C17H27NO3	CC1=CCCC2(C(O2)C3C(CC1)C(C(=O)O3)CN(C)C)C	UJNSFDHVIBGEJZ-CALVTZMJSA-N	No	1.9	293.199	0
9926121	NSC734325			C17H27NO3	CC1=CCCC2(C(O2)C3C(CC1)C(C(=O)O3)CN(C)C)C	UJNSFDHVIBGEJZ-ONGJMVGKSA-N	No	1.9	293.199	0
90766	p-Methoxymethamphetamine			C11H17NO	CC(CC1=CC=C(C=C1)OC)NC	UGFMBZYKVQSQFX-UHFFFAOYSA-N	No	2.3	179.131	0
31721	4-Methoxyamphetamine			C10H15NO	CC(CC1=CC=C(C=C1)OC)N	NEGYEDYHPHMHGK-UHFFFAOYSA-N	No	1.8	165.115	0
71300755	SERELAXIN			C256H408N74O74S8	CCC(C)C1C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C(C)CC)CCC(=O)N)C)CCCNC(=N)N)C(C)C)CC(C)C)CCC(=O)O)CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CO)NC(=O)C(CC(=O)O)N)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2)C(C)C)CC5=CN=CN5)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC(C)C)NC(=O)C7CCC(=O)N7)C(C)O)CCCCN)CCCNC(=N)N)CO)CC(C)C)C)CCCNC(=N)N)CC8=CC=CC=C8)C(=O)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC9=CNC1=CC=CC=C19)C(=O)NC(CO)C(=O)O	DTLOVISJEFBXLX-REAFJZEQSA-N	No	-19.3	5960.827	0
13221	MECAMYLAMINE HYDROCHLORIDE	D00611		C11H22ClN	CC1(C2CCC(C2)C1(C)NC)C.Cl	PKVZBNCYEICAQP-UHFFFAOYSA-N	Yes	NA	203.144	0
46937262	GYY4137			C11H16NO2PS2	COC1=CC=C(C=C1)P(=S)(N2CCOCC2)S	QDSAKNAFJWRQIV-UHFFFAOYSA-N	No	3	289.036	0
53415330	3-Fluoromethcathinone			C10H12FNO	CC(C(=O)C1=CC(=CC=C1)F)NC	PQIBROLLUQSNQI-UHFFFAOYSA-N	No	1.7	181.09	0
71300672	MDPBP			C15H19NO3	CCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3	OLVLMDVPMCIBQW-UHFFFAOYSA-N	No	2.9	261.136	0
46908181	Metcarbatone			C14H15NNa2O8	CC1C(=C(NC(=C1C(=O)OCC(=O)[O-])C)C)C(=O)OCC(=O)[O-].[Na+].[Na+]	CNDNKZHVLBGQCO-UHFFFAOYSA-L	Yes	NA	371.059	0
46908182	Etcarbatone			C15H17NNa2O8	CCC1C(=C(NC(=C1C(=O)OCC(=O)[O-])C)C)C(=O)OCC(=O)[O-].[Na+].[Na+]	BFMHQYMROFEOTR-UHFFFAOYSA-L	Yes	NA	385.075	0
1383884	546141-08-6			C20H22N2O3	C1CCC(CC1)NC(=O)OC2=CC=CC(=C2)C3=CC(=CC=C3)C(=O)N	ROFVXGGUISEHAM-UHFFFAOYSA-N	No	3.8	338.163	0
25021165	JZL184			C27H24N2O9	C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC6=CC=C(C=C6)[N+](=O)[O-]	SEGYOKHGGFKMCX-UHFFFAOYSA-N	No	4.2	520.148	0
46232606	JZL195			C24H23N3O5	C1CN(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)OC4=CC=C(C=C4)[N+](=O)[O-]	QNYRAEKLMNDRFY-UHFFFAOYSA-N	No	4.3	433.164	0
6604822	AM 404			C26H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=CC=C(C=C1)O	IJBZOOZRAXHERC-DOFZRALJSA-N	No	7.2	395.282	0
5311501	Win-55212-2			C27H26N2O3	CC1=C(C2=C3N1C(COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65	HQVHOQAKMCMIIM-HXUWFJFHSA-N	No	4.4	426.194	0
104895	CP55940			C24H40O3	CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O	YNZFFALZMRAPHQ-SYYKKAFVSA-N	No	6.1	376.298	0
5320686	Tiliroside	C17140		C30H26O13	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O	DVGGLGXQSFURLP-VWMSDXGPSA-N	No	2.5	594.137	0
457933	WKYMVm			C41H61N9O7S2	CC(C)C(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCSC)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)N	FMBGOORJEKQQLG-JUZZZACGSA-N	No	1.5	855.414	0
154234	Peramivir			C15H28N4O4	CCC(CC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=O)C	XRQDFNLINLXZLB-CKIKVBCHSA-N	No	0	328.211	0
125564	Blonanserin	D01176		C23H30FN3	CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)F	XVGOZDAJGBALKS-UHFFFAOYSA-N	No	5.5	367.242	0
129641699	urea nitrite			CH3N3O3	C(=O)(N)NON=O	SVPCWPRMVXTANU-UHFFFAOYSA-N	No	-1	105.017	0
6221	Provitina			C27H44O	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QYSXJUFSXHHAJI-RWDMXNMGSA-N	No	7.9	384.339	0
135415867	Azilsartan	D08864		C25H20N4O5	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)O	KGSXMPPBFPAXLY-UHFFFAOYSA-N	No	4.4	456.143	0
252682	501919-59-1			C16H15NO7S	CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)C(=O)O)O	HWNUSGNZBAISFM-UHFFFAOYSA-N	No	3	365.057	0
6688	Quinizarin			C14H8O4	C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O	GUEIZVNYDFNHJU-UHFFFAOYSA-N	No	3.7	240.042	0
5324289	THEBAINE	C06173		C19H21NO3	CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC	FQXXSQDCDRQNQE-VMDGZTHMSA-N	No	2.2	311.152	0
19310	Dimethyl trisulfide	C08372	HMDB0013780	C2H6S3	CSSSC	YWHLKYXPLRWGSE-UHFFFAOYSA-N	No	1.3	125.963	0
6599	Dimethyldithiocarbamic acid			C3H7NS2	CN(C)C(=S)S	MZGNSEAPZQGJRB-UHFFFAOYSA-N	No	0.9	121.002	0
68740	Zoledronic acid	D08689	HMDB0014543	C5H10N2O7P2	C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O	XRASPMIURGNCCH-UHFFFAOYSA-N	No	-4.3	271.996	0
46834118	Derazantinib			C29H29FN4O	COCCNCCC1=CC(=CC=C1)NC2=NC=C3CC(C4=CC=CC=C4C3=N2)C5=CC=CC=C5F	KPJDVVCDVBFRMU-AREMUKBSSA-N	No	5.3	468.233	0
644213	GW9662	C15627		C13H9ClN2O3	C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl	DNTSIBUQMRRYIU-UHFFFAOYSA-N	No	3.3	276.03	0
23280244	Phosphorodiamidate			H4N2O2P-	NP(=O)(N)[O-]	ANCLJVISBRWUTR-UHFFFAOYSA-M	No	-2.7	95.001	-1
91752	Cadusafos	C18395		C10H23O2PS2	CCC(C)SP(=O)(OCC)SC(C)CC	KXRPCFINVWWFHQ-UHFFFAOYSA-N	No	3.3	270.088	0
129631579	cobalt porphyrin			C19H14CoN4-2	[CH-]=CC(=CC1=CC=C(N1)C=C2C=CC(=N2)C=C3C=CC(=N3)C=[Co])[NH-]	QOGOHKAFJNATMN-UHFFFAOYSA-N	No	NA	357.055	-2
3425	Romidepsin			C24H36N4O6S2	CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C	OHRURASPPZQGQM-UHFFFAOYSA-N	No	2.2	540.208	0
50905713	Duvelisib	D10555		C22H17ClN6O	CC(C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5	SJVQHLPISAIATJ-ZDUSSCGKSA-N	No	4.1	416.115	0
185460	Bilastine	D09570	HMDB0240232	C28H37N3O3	CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C(=O)O	ACCMWZWAEFYUGZ-UHFFFAOYSA-N	No	2.3	463.283	0
9838356	Dihydrogenistein	C14458	HMDB0005897	C15H12O5	C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O	UQGVUYNHDKMLSE-UHFFFAOYSA-N	No	2.6	272.068	0
10291508	Genistein 7-sulfate			C15H10O8S	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OS(=O)(=O)O)O	DKEIWIJUHWVGRC-UHFFFAOYSA-N	No	2.1	350.01	0
643962	1,2-Dipalmitoyl-L-alpha-phosphatidyl-D-myo-inositol 4,5-bisphosphate			C41H81O19P3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC	HKWJHKSHEWVOSS-MRQSADPDSA-N	No	8	970.458	0
67686	Sulbentine	"C12767;D01335"		C17H18N2S2	C1N(CSC(=S)N1CC2=CC=CC=C2)CC3=CC=CC=C3	QFVAWNPSRQWSDU-UHFFFAOYSA-N	No	4.3	314.091	0
91691124	angiotensin A	C20970		C49H71N13O10	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N	CHCOFDZSJYMQMX-NOQNJSOHSA-N	No	-0.8	1001.545	0
4962	Prostratin			C22H30O6	CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C	BOJKFRKNLSCGHY-UHFFFAOYSA-N	No	0.7	390.204	0
44515554	Crassifoside H			C23H21ClO10	C1C2C3=C(C4=CC(=CC(=C41)Cl)O)C5=CC(=C(C(=C5C3OC6C(C(C(OC6O2)CO)O)O)O)O)O	QQWLPAQQNWCXCP-CKDVHYAASA-N	No	0.1	492.082	0
9934458	GW0742	C15625		C21H17F4NO3S2	CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)C(F)(F)F)F)C)OCC(=O)O	HWVNEWGKWRGSRK-UHFFFAOYSA-N	No	6	471.059	0
54680782	OXYTETRACYCLINE HYDROCHLORIDE	"C13055;D01596"		C22H25ClN2O9	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl	SVDOODSCHVSYEK-IFLJXUKPSA-N	Yes	NA	496.125	0
154257	Bazedoxifene			C30H34N2O3	CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O	UCJGJABZCDBEDK-UHFFFAOYSA-N	No	6.1	470.257	0
72284	Chebulinic acid	C10215		C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-FJPMMHPYSA-N	No	0.7	956.113	0
159374	Yttrium oxide			O3Y2	[O-2].[O-2].[O-2].[Y+3].[Y+3]	RUDFQVOCFDJEEF-UHFFFAOYSA-N	Yes	NA	225.796	0
6303	Cordycepin	C08431		C10H13N5O3	C1C(OC(C1O)N2C=NC3=C2N=CN=C3N)CO	OFEZSBMBBKLLBJ-BAJZRUMYSA-N	No	-1.2	251.102	0
5370536	Piperic acid			C12H10O4	C1OC2=C(O1)C=C(C=C2)C=CC=CC(=O)O	RHBGITBPARBDPH-ZPUQHVIOSA-N	No	2.7	218.058	0
11977455	Dihydroartemisinin mixture with piperaquine			C44H56Cl2N6O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C.C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C6C=CC(=CC6=NC=C5)Cl	VHBABGAFHUKREU-ICKLFXEKSA-N	Yes	NA	818.369	0
122262	piperaquine			C29H32Cl2N6	C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C6C=CC(=CC6=NC=C5)Cl	UCRHFBCYFMIWHC-UHFFFAOYSA-N	No	5.6	534.207	0
23079319	4-Methoxy-3,5-dimethylpicolinaldehyde			C9H11NO2	CC1=CN=C(C(=C1OC)C)C=O	NDJIJFXLFOPISB-UHFFFAOYSA-N	No	1.3	165.079	0
301275	methoxymethylphosphonic acid			C2H7O4P	COCP(=O)(O)O	MFGCWSYRYXMYKY-UHFFFAOYSA-N	No	-1.7	126.008	0
76507	Ethyl alaninate			C5H11NO2	CCOC(=O)C(C)N	ROBXZHNBBCHEIQ-BYPYZUCNSA-N	No	0	117.079	0
10382701	1-Pentyl-3-(1-naphthoyl)indole			C24H23NO	CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43	JDNLPKCAXICMBW-UHFFFAOYSA-N	No	6.3	341.178	0
18392195	Ethyl glucuronide		HMDB0010325	C8H14O7	CCOC1C(C(C(C(O1)C(=O)O)O)O)O	IWJBVMJWSPZNJH-UQGZVRACSA-N	No	-1.4	222.074	0
23725625	Olaparib	D09730		C24H23FN4O3	C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F	FDLYAMZZIXQODN-UHFFFAOYSA-N	No	1.9	434.175	0
5350	sulforaphane		HMDB0005792	C6H11NOS2	CS(=O)CCCCN=C=S	SUVMJBTUFCVSAD-UHFFFAOYSA-N	No	1.4	177.028	0
11499199	Ginsenoside Rg5			C42H70O12	CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C	NJUXRKMKOFXMRX-OOFHPJNRSA-N	No	5.4	766.487	0
44416768	Ginsenoside Rg5			C42H70O12	CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C	NJUXRKMKOFXMRX-FVKFZLIDSA-N	No	5.4	766.487	0
135449332	Eltrombopag			C25H22N4O4	CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)C	SVOQIEJWJCQGDQ-UHFFFAOYSA-N	No	5.4	442.164	0
67462786	Erdafitinib	D10927		C25H30N6O2	CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OC	OLAHOMJCDNXHFI-UHFFFAOYSA-N	No	3.2	446.243	0
33576	adpribose			C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O	SRNWOUGRCWSEMX-TYASJMOZSA-N	No	-6.1	559.072	0
644241	Nilotinib	D08953	HMDB0015595	C28H22F3N7O	CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5	HHZIURLSWUIHRB-UHFFFAOYSA-N	No	4.9	529.184	0
23936	Niobium			Nb	[Nb]	GUCVJGMIXFAOAE-UHFFFAOYSA-N	No	NA	92.906	0
135400189	Vardenafil	D08668	HMDB0015000	C23H32N6O4S	CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C	SECKRCOLJRRGGV-UHFFFAOYSA-N	No	2.5	488.221	0
5281717	Oxyresveratrol	C10273	HMDB0128505	C14H12O4	C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O	PDHAOJSHSJQANO-OWOJBTEDSA-N	No	2.8	244.074	0
5321884	82373-94-2			C20H22O9	C1=CC(=CC=C1C=CC2=CC(=CC(=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O	JAYVHSBYKLLDJC-DSNJPTTOSA-N	No	1	406.126	0
426719	Neosolaniol			C19H26O8	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	TVZHDVCTOCZDNE-UHFFFAOYSA-N	No	-0.9	382.163	0
5281233	Crocin	C08589	HMDB0002398	C44H64O24	CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O	SEBIKDIMAPSUBY-RTJKDTQDSA-N	No	-2.5	976.379	0
5284461	T-2 TOXIN			C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-QYWOHJEZSA-N	No	0.9	466.22	0
23965	Actinium			Ac	[Ac]	QQINRWTZWGJFDB-UHFFFAOYSA-N	No	NA	227.028	0
162148	2-(sec-Butyl)-4,5-dihydrothiazole			C7H13NS	CCC(C)C1=NCCS1	SAWWKXMIPYUIBW-UHFFFAOYSA-N	No	1.7	143.077	0
10295295	Palovarotene	D09365		C27H30N2O2	CC1(CCC(C2=C1C=C(C(=C2)C=CC3=CC=C(C=C3)C(=O)O)CN4C=CC=N4)(C)C)C	YTFHCXIPDIHOIA-DHZHZOJOSA-N	No	6.8	414.231	0
135406132	8-Oxoguanosine			C10H13N5O6	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)O	FPGSEBKFEJEOSA-UHFFFAOYSA-N	No	-3.6	299.087	0
5474841	CHEBI:52812			C21H21N2O2+	CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC	VZUFSMBGWBLOCB-UHFFFAOYSA-N	No	5.2	333.16	1
16220066	U0126-EtOH			C20H22N6OS2	CCO.C1=CC=C(C(=C1)N)SC(=C(C#N)C(=C(N)SC2=CC=CC=C2N)C#N)N	CFQULUVMLGZVAF-OYJDLGDISA-N	Yes	NA	426.13	0
16659841	AZD1480			C14H14ClFN8	CC1=CC(=NN1)NC2=NC(=NC=C2Cl)NC(C)C3=NC=C(C=N3)F	PDOQBOJDRPLBQU-QMMMGPOBSA-N	No	2.4	348.101	0
3002977	Maraviroc		HMDB0015584	C29H41F2N5O	CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C	GSNHKUDZZFZSJB-HLMSNRGBSA-N	No	5.1	513.328	0
10184653	Afatinib	D09724		C24H25ClFN5O3	CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4	ULXXDDBFHOBEHA-CWDCEQMOSA-N	No	3.6	485.163	0
71412	Labetalol hydrochloride	D00600		C19H25ClN2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl	WQVZLXWQESQGIF-UHFFFAOYSA-N	Yes	NA	364.155	0
199402	Polymyxin B(1)			C56H98N16O13	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	WQVJHHACXVLGBL-GOVYWFKWSA-N	No	-2.5	1202.75	0
11982455	Polymyxin B2			C55H96N16O13	CC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	SGPYLFWAQBAXCZ-RUDZPDEXSA-N	No	-3	1188.734	0
71464477	3-hydroxybutyrylcarnitine			C11H21NO5	CC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O	UEFRDQSMQXDWTO-UHFFFAOYSA-N	No	0.1	247.142	0
5281617	Genkwanin	C10046		C16H12O5	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O	JPMYFOBNRRGFNO-UHFFFAOYSA-N	No	2.1	284.068	0
46843057	Afuresertib	D10381		C18H17Cl2FN4OS	CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)NC(CC3=CC(=CC=C3)F)CN)Cl	AFJRDFWMXUECEW-LBPRGKRZSA-N	No	4	426.048	0
135398501	Akt inhibitor VIII			C34H29N7O	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=C(N=C6C=C7C(=NC=N7)C=C6N5)C8=CC=CC=C8	IWCQHVUQEFDRIW-UHFFFAOYSA-N	No	4.3	551.243	0
25227436	AZD5363			C21H25ClN6O2	C1CN(CCC1(C(=O)NC(CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4	JDUBGYFRJFOXQC-KRWDZBQOSA-N	No	1.7	428.173	0
24788740	Ipatasertib	D10641		C24H32ClN5O2	CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CNC(C)C)C4=CC=C(C=C4)Cl)O	GRZXWCHAXNAUHY-NSISKUIASA-N	No	2.5	457.224	0
24964624	MK-2206			C25H21N5O	C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N	ULDXWLCXEDXJGE-UHFFFAOYSA-N	No	3	407.175	0
148177	Perifosine			C25H52NO4P	CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](CC1)(C)C	SZFPYBIJACMNJV-UHFFFAOYSA-N	No	8.3	461.363	0
73777259	TIC10			C24H26N4O	CC1=CC=CC=C1CN2C(=O)C3=C(CCN(C3)CC4=CC=CC=C4)N5C2=NCC5	VLULRUCCHYVXOH-UHFFFAOYSA-N	No	2.3	386.211	0
54732242	NALDEMEDINE	D10188		C32H34N4O6	CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C(C4C56CCN(C(C5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O	AXQACEQYCPKDMV-RZAWKFBISA-N	No	3.2	570.248	0
25102847	Cabozantinib	D10062		C28H24FN3O5	COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F	ONIQOQHATWINJY-UHFFFAOYSA-N	No	5.4	501.17	0
23924	Iridium			Ir	[Ir]	GKOZUEZYRPOHIO-UHFFFAOYSA-N	No	NA	192.963	0
193962	Etravirine	D04112		C20H15BrN6O	CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N	PYGWGZALEOIKDF-UHFFFAOYSA-N	No	4.5	434.049	0
200662	Senegenin			C30H45ClO6	CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C	CWHJIJJSDGEHNS-UHFFFAOYSA-N	No	5.1	536.29	0
167928	Saikosaponin A	C08975		C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O	KYWSCMDFVARMPN-MSSMMRRTSA-N	No	2.5	780.466	0
5369209	Monomethyl fumarate			C5H6O4	COC(=O)C=CC(=O)O	NKHAVTQWNUWKEO-NSCUHMNNSA-N	No	0.4	130.027	0
64802	1,3-diphenylpropan-1-one		HMDB0032041	C15H14O	C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2	QGGZBXOADPVUPN-UHFFFAOYSA-N	No	3.5	210.104	0
73549	Indolo[2,1-b]quinazoline-6,12-dione	C10742		C15H8N2O2	C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2	VQQVWGVXDIPORV-UHFFFAOYSA-N	No	2.1	248.059	0
3032313	Epigoitrin			C5H7NOS	C=CC1CNC(=S)O1	UZQVYLOFLQICCT-SCSAIBSYSA-N	No	1	129.025	0
3091786	CH-223191			C19H19N5O	CC1=CC=CC=C1N=NC2=CC(=C(C=C2)NC(=O)C3=CC=NN3C)C	LKTNEXPODAWWFM-UHFFFAOYSA-N	No	3.9	333.159	0
162807	Glyceollin	C01701		C20H18O5	CC1(C=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O)C	YIFYYPKWOQSCRI-AZUAARDMSA-N	No	2.5	338.115	0
25058173	BODIPY			C9H7BF2N2	[B-]1(N2C=CC=C2C=C3[N+]1=CC=C3)(F)F	GUHHEAYOTAJBPT-UHFFFAOYSA-N	No	NA	192.067	0
13887	2-PHENYLPYRIDINE			C11H9N	C1=CC=C(C=C1)C2=CC=CC=N2	VQGHOUODWALEFC-UHFFFAOYSA-N	No	2.6	155.073	0
25077533	deslorelin acetate			C66H87N17O14	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8.CC(=O)O	LYCYLGFSIXIXAB-NUZRHMIVSA-N	Yes	NA	1341.662	0
10563	BARIUM CARBONATE			CBaO3	C(=O)([O-])[O-].[Ba+2]	AYJRCSIUFZENHW-UHFFFAOYSA-L	Yes	NA	197.89	0
72277	(-)-Epigallocatechin	C12136	HMDB0038361	C15H14O7	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O	XMOCLSLCDHWDHP-IUODEOHRSA-N	No	0	306.074	0
135398565	8-Oxo-dgtp	C19967		C10H16N5O14P3	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	BUZOGVVQWCXXDP-VPENINKCSA-N	No	-6.4	522.991	0
53942584	493011-70-4			C14H12O3	C1=CC=C(C=C1)C=CC2=CC(=C(C(=C2)O)O)O	IYWFOPPYQUEKHN-UHFFFAOYSA-N	No	3.1	228.079	0
5311211	15d-PGJ2	C14717	HMDB0005079	C20H28O3	CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O	VHRUMKCAEVRUBK-GODQJPCRSA-N	No	5	316.204	0
73427330	monosialo GM1			C57H99N3O31	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C)O	PGUYIHLFQOCHKH-FLPQJDCLSA-N	No	-4.4	1321.626	0
10985889	84852-53-9			C14H4Br10	C(CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br	BZQKBFHEWDPQHD-UHFFFAOYSA-N	No	11.1	971.204	0
9966051	VORTIOXETINE	D10184		C18H22N2S	CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C	YQNWZWMKLDQSAC-UHFFFAOYSA-N	No	4.2	298.15	0
9863	SILICON CARBIDE			CSi	[C-]#[Si+]	HBMJWWWQQXIZIP-UHFFFAOYSA-N	No	NA	39.977	0
5113032	49843-98-3			C13H13ClN2O	C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N	FUZYTVDVLBBXDL-UHFFFAOYSA-N	No	2.5	248.072	0
25257164	Lacdinac			C16H28N2O11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O	CDOJPCSDOXYJJF-CAQKAZPESA-N	No	-4.7	424.169	0
23665591	Potassium clavulanate	D02370		C8H8KNO5	C1C2N(C1=O)C(C(=CCO)O2)C(=O)[O-].[K+]	ABVRVIZBZKUTMK-JSYANWSFSA-M	Yes	NA	237.004	0
91667710	UNII-6ZH2XEE84P			C84H118Mg3O32	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)[O-])C)C)C)C.CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)[O-])C)C)C)C.[Mg+2].[Mg+2].[Mg+2]	OOFIGFSMYVFBJE-WEUGGKDZSA-H	Yes	NA	1710.716	0
24821094	Ibrutinib	D10223		C25H24N6O2	C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N	XYFPWWZEPKGCCK-GOSISDBHSA-N	No	3.6	440.196	0
99290	(2R,6S)-2,6-diaminoheptanedioic acid	C00680		C7H14N2O4	C(CC(C(=O)O)N)CC(C(=O)O)N	GMKMEZVLHJARHF-SYDPRGILSA-N	No	-5.9	190.095	0
129641972	arabinose glucose			C11H22O11	C(C(C(C(C=O)O)O)O)O.C(C(C(C(C(C=O)O)O)O)O)O	AUTALUGDOGWPQH-ZTWWFEPASA-N	Yes	NA	330.116	0
9924495	Perampanel	D08964		C23H15N3O	C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4	PRMWGUBFXWROHD-UHFFFAOYSA-N	No	3.4	349.122	0
2170	amoxapine	D00228	HMDB0014683	C17H16ClN3O	C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	QWGDMFLQWFTERH-UHFFFAOYSA-N	No	2.6	313.098	0
7551	BARBAN	C19059		C11H9Cl2NO2	C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl	MCOQHIWZJUDQIC-UHFFFAOYSA-N	No	3.2	257.001	0
6419747	Syk Inhibitor			C18H15N3O3S	CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC(=C4)S(=O)(=O)N)NC3=O	MLKHXLFEYOOYEY-NVNXTCNLSA-N	No	1.5	353.083	0
10200390	BAY 61-3606			C20H18N6O3	COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC	JWQOJVOKBAAAAR-UHFFFAOYSA-N	No	3.3	390.144	0
23630211	GSK1016790A			C28H32Cl2N4O6S2	CC(C)CC(C(=O)N1CCN(CC1)C(=O)C(CO)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)NC(=O)C3=CC4=CC=CC=C4S3	IVYQPSHHYIAUFO-VXKWHMMOSA-N	No	4.4	654.114	0
9817954	2487-48-1		HMDB0004624	C19H28O3	CC12CCC3C(C1CCC2=O)C(C=C4C3(CCC(C4)O)C)O	OLPSAOWBSPXZEA-GCNMQWDSSA-N	No	2.1	304.204	0
14338	1134-35-6			C12H12N2	CC1=CC(=NC=C1)C2=NC=CC(=C2)C	NBPGPQJFYXNFKN-UHFFFAOYSA-N	No	2.2	184.1	0
2733927	4,4'-Dimethoxy-2,2'-bipyridine			C12H12N2O2	COC1=CC(=NC=C1)C2=NC=CC(=C2)OC	IMEVSAIFJKKDAP-UHFFFAOYSA-N	No	1.4	216.09	0
326419	71071-46-0			C14H12N2O4	COC(=O)C1=CC(=NC=C1)C2=NC=CC(=C2)C(=O)OC	HBWBVIDKBKOVEX-UHFFFAOYSA-N	No	1.2	272.08	0
6921594	AC1OCJRX			C12H6N2O4-2	C1=CN=C(C=C1C(=O)[O-])C2=NC=CC(=C2)C(=O)[O-]	FXPLCAKVOYHAJA-UHFFFAOYSA-L	No	1.8	242.033	-2
65237	Neocuproine			C14H12N2	CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C	IYRGXJIJGHOCFS-UHFFFAOYSA-N	No	3.3	208.1	0
6549	Linalool	C03985	HMDB0036100	C10H18O	CC(=CCCC(C)(C=C)O)C	CDOSHBSSFJOMGT-UHFFFAOYSA-N	No	2.7	154.136	0
6327182	Tellurium			Te	[Te]	PORWMNRCUJJQNO-UHFFFAOYSA-N	No	NA	129.906	0
107675	Vanadium(4+)			V+4	[V+4]	PSDQQCXQSWHCRN-UHFFFAOYSA-N	No	NA	50.944	4
135565082	Talazoparib	D10732		C19H14F2N6O	CN1C(=NC=N1)C2C(NC3=C4C2=NNC(=O)C4=CC(=C3)F)C5=CC=C(C=C5)F	HWGQMRYQVZSGDQ-HZPDHXFCSA-N	No	2.3	380.12	0
86102	Tebuconazole	C18489		C16H22ClN3O	CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O	PXMNMQRDXWABCY-UHFFFAOYSA-N	No	3.7	307.145	0
40632	PIRFENIDONE	D01583		C12H11NO	CC1=CN(C(=O)C=C1)C2=CC=CC=C2	ISWRGOKTTBVCFA-UHFFFAOYSA-N	No	1.9	185.084	0
2735032	DPPH, Free Radical			C18H12N5O6	C1=CC=C(C=C1)N(C2=CC=CC=C2)[N]C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	HHEAADYXPMHMCT-UHFFFAOYSA-N	No	5.5	394.079	0
16132173	IRP peptide			C151H229N41O46	CCC(C)C(C(=O)NC(C)C(=O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)OC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)OC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC5=CNC=N5)N)NC(=O)C(CC(C)C)NC(=O)C(CC6=CC=C(C=C6)O)N)NC(=O)C(CCCCN)N	MDXYQVPFSHFPHS-CVYXXLPWSA-N	No	-13	3353.687	0
2782115	89250-26-0			C10H7ClN2O2S	C1=CC(=CC=C1C2=CSC(=N2)CCl)[N+](=O)[O-]	LEBRGKZHLICZCZ-UHFFFAOYSA-N	No	2.9	253.992	0
5466139	7,8,4'-Trihydroxyisoflavone		HMDB0033860	C15H10O5	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3O)O)O	BMZFZTMWBCFKSS-UHFFFAOYSA-N	No	2.1	270.053	0
3782139	3-Methyl-5-propylcyclohex-2-enone		HMDB0031854	C10H16O	CCCC1CC(=CC(=O)C1)C	URQMEZRQHLCJKR-UHFFFAOYSA-N	No	2.3	152.12	0
7355	Ethylene glycol dimethacrylate			C10H14O4	CC(=C)C(=O)OCCOC(=O)C(=C)C	STVZJERGLQHEKB-UHFFFAOYSA-N	No	1.9	198.089	0
70916	1,3-Butanediol dimethacrylate			C12H18O4	CC(CCOC(=O)C(=C)C)OC(=O)C(=C)C	VDYWHVQKENANGY-UHFFFAOYSA-N	No	2.7	226.121	0
5281316	Cucurbitacin B	C08794		C32H46O8	CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O	IXQKXEUSCPEQRD-DKRGWESNSA-N	No	2.6	558.319	0
119287	Cucurbitacin S	C08806		C30H42O6	CC1C2C(CC3(C2(CC(=O)C4(C3CC=C5C4C=C(C(=O)C5(C)C)O)C)C)C)OC(CC1=O)C(C)(C)O	MBYLRWSUZLFUTO-PQNVQGKDSA-N	No	3.2	498.298	0
150610	Ertapenem	D07908	HMDB0014448	C22H25N3O7S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O	JUZNIMUFDBIJCM-ANEDZVCMSA-N	No	-1.5	475.141	0
23681189	ACIDULATED PHOSPHATE FLUORIDE			FH3NaO4P	OP(=O)(O)O.[F-].[Na+]	CKVCFYYFFUHCDP-UHFFFAOYSA-M	Yes	NA	139.965	0
135398741	Valacyclovir hydrochloride	"C07184;D00398"		C13H21ClN6O4	CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N.Cl	ZCDDBUOENGJMLV-QRPNPIFTSA-N	Yes	NA	360.131	0
10235	CYTISINE			C11H14N2O	C1C2CNCC1C3=CC=CC(=O)N3C2	ANJTVLIZGCUXLD-DTWKUNHWSA-N	No	0.2	190.111	0
3863	N-(5-amino-5-carboxypentyl)acetamidine			C8H17N3O2	CC(=NCCCCC(C(=O)O)N)N	ONYFNWIHJBLQKE-UHFFFAOYSA-N	No	-3.1	187.132	0
9794509	L-NIL hydrochloride			C8H18ClN3O2	CC(=NCCCCC(C(=O)O)N)N.Cl	HJYWSATZDBEAOS-FJXQXJEOSA-N	Yes	NA	223.109	0
2733506	L-NIL			C8H17N3O2	CC(=NCCCCC(C(=O)O)N)N	ONYFNWIHJBLQKE-ZETCQYMHSA-N	No	-3.1	187.132	0
5281673	Myricitrin	C10108		C21H20O12	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O	DCYOADKBABEMIQ-OWMUPTOHSA-N	No	0.5	464.095	0
6751	Diacetazotol	C17380		C18H19N3O2	CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N(C(=O)C)C(=O)C)C	YIEDSISPYKQADU-UHFFFAOYSA-N	No	3.6	309.148	0
56842143	Orexin A			C152H243N47O44S4	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(CC2=CN=CN2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C4CSSCC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N5)NC(=O)C(CC(=O)O)NC(=O)C6CCCN6C(=O)C(CC(C)C)NC(=O)C7CCCN7C(=O)C8CCC(=O)N8)C(=O)NC(C(=O)N4)CO)C(C)O)CCCCN)CCC(=O)N)CCCNC(=N)N	OFNHNCAUVYOTPM-IIIOAANCSA-N	No	-10.1	3559.714	0
5596	Trospium		HMDB0014354	C25H30NO3+	C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O	OYYDSUSKLWTMMQ-UHFFFAOYSA-N	No	4.4	392.223	1
46209443	p-chloro-diphenyl diselenide			C12H9ClSe2	C1=CC=C(C=C1)[Se][Se]C2=CC=C(C=C2)Cl	YJGUJOFPJOUQDI-UHFFFAOYSA-N	No	NA	347.872	0
25074888	APTAA-LHRH			C69H91Cl2N17O14	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C	PHOQLWOIWDIYFR-WUCXBFDXSA-N	No	2.8	1451.631	0
54676637	4-Epidoxycycline			C22H24N2O8	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	SGKRLCUYIXIAHR-NLJUDYQYSA-N	No	-0.7	444.153	0
444340	Isovaleryl-Val-Val-Sta-OEt			C25H47N3O6	CCOC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O	SMVMSLPPAGGLDL-ZZTDLJEGSA-N	No	3.6	485.346	0
12233	3,3-Dimethylbutan-1-ol			C6H14O	CC(C)(C)CCO	DUXCSEISVMREAX-UHFFFAOYSA-N	No	1.6	102.104	0
208898	Dronedarone	D02537		C31H44N2O5S	CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC	ZQTNQVWKHCQYLQ-UHFFFAOYSA-N	No	7.2	556.297	0
60164	ADAPALENE	D01112	HMDB0014355	C28H28O3	COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5	LZCDAPDGXCYOEH-UHFFFAOYSA-N	No	7.7	412.204	0
118984454	Insulin glargine			C267H404N72O78S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NCC(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	COCFEDIXXNGUNL-RFKWWTKHSA-N	No	-14.1	6060.825	0
50915138	Vilaprisan	D11181		C27H29F5O4S	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C(C(F)(F)F)(F)F)O)C5=CC=C(C=C5)S(=O)(=O)C	JUFWQQVHQFDUOD-ANRPBIDPSA-N	No	4.1	544.171	0
107428	D-sorbose	C01452		C6H12O6	C(C(C(C(C(=O)CO)O)O)O)O	BJHIKXHVCXFQLS-PYWDMBMJSA-N	No	-3.2	180.063	0
60953	CAPECITABINE	"C12650;D01223"	HMDB0015233	C15H22FN3O6	CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O	GAGWJHPBXLXJQN-UORFTKCHSA-N	No	0.6	359.149	0
135511704	SP-420			C16H21NO6S	CC1(CSC(=N1)C2=C(C=C(C=C2)OCCOCCOC)O)C(=O)O	YASYAEVZKXPYIZ-MRXNPFEDSA-N	No	1.3	355.109	0
135564781	Desferrithiocin			C10H9N2NaO3S	CC1(CSC(=N1)C2=C(C=CC=N2)O)C(=O)[O-].[Na+]	UGJSEILLHZKUBG-HNCPQSOCSA-M	Yes	NA	260.023	0
3032581	MANEB			C4H6MnN2S4	C(CNC(=S)[S-])NC(=S)[S-].[Mn+2]	YKSNLCVSTHTHJA-UHFFFAOYSA-L	Yes	NA	264.879	0
3840	kojic acid	C14516	HMDB0032923	C6H6O4	C1=C(OC=C(C1=O)O)CO	BEJNERDRQOWKJM-UHFFFAOYSA-N	No	-0.9	142.027	0
7547	Triclocarban	D06223		C13H9Cl3N2O	C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl	ICUTUKXCWQYESQ-UHFFFAOYSA-N	No	5.3	313.978	0
11397	2,7-DIHYDROXYNAPHTHALENE			C10H8O2	C1=CC(=CC2=C1C=CC(=C2)O)O	DFQICHCWIIJABH-UHFFFAOYSA-N	No	2.3	160.052	0
166491	Basic Red 51			C13H18ClN5	CN1C=C[N+](=C1N=NC2=CC=C(C=C2)N(C)C)C.[Cl-]	NZDXSXLYLMHYJA-UHFFFAOYSA-M	Yes	NA	279.125	0
101362114	PtdIns(3,4,5)P3			C43H86O22P4	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O	IKTNSMUGWYHEPB-SSSKHTAPSA-N	No	8	1078.456	0
71587168	UNII-D703131383			H12Li2Mg16Na2O72Si24	[Li+].[Li+].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[O-][Si]12O[Si]3(O[Si](O1)(O[Si](O2)(O3)[O-])[O-])[O-].[Na+].[Na+].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2]	XCOBTUNSZUJCDH-UHFFFAOYSA-B	Yes	NA	2282.944	0
91472	Friedelin	C08626		C30H50O	CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C	OFMXGFHWLZPCFL-SVRPQWSVSA-N	No	9.8	426.386	0
9549284	SL327			C16H12F3N3S	C1=CC=C(C(=C1)C(=C(N)SC2=CC=C(C=C2)N)C#N)C(F)(F)F	JLOXTZFYJNCPIS-FYWRMAATSA-N	No	3.7	335.07	0
472172	5-Ethynyl-2'-deoxyuridine			C11H12N2O5	C#CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O	CDEURGJCGCHYFH-DJLDLDEBSA-N	No	-1.3	252.075	0
14034151	Cyanidin-3-rutinoside			C27H31ClO15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.[Cl-]	ADZHXBNWNZIHIX-IGIRAXBLSA-N	Yes	NA	630.135	0
68853159	SSR128129E			C18H15N2NaO4	CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)[O-].[Na+]	JFBMSTWZURKQOC-UHFFFAOYSA-M	Yes	NA	346.093	0
53235510	872511-34-7			C26H31Cl2N7O3	CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl	QADPYRIHXKWUSV-UHFFFAOYSA-N	No	4.7	559.187	0
44386062	SS14			C63H88N16O16S2	CC(C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)O	VVEJUSYNERNRME-XGFVQVCISA-N	No	-4.1	1388.601	0
10299876	Eprotirome			C18H17Br2NO5	CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)NC(=O)CC(=O)O)Br)O	VPCSYAVXDAUHLT-UHFFFAOYSA-N	No	5	486.945	0
27975	3-HYDROXYCARBOFURAN		HMDB0032775	C12H15NO4	CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C	RHSUJRQZTQNSLL-UHFFFAOYSA-N	No	1.2	237.1	0
9841560	5-BDBD			C17H11BrN2O2	C1C(=O)NC2=C(C(=N1)C3=CC(=CC=C3)Br)OC4=CC=CC=C42	NKYMVQPXXTZHSF-UHFFFAOYSA-N	No	3.8	354	0
16760291	AMPK Activator			C22H21FO4	C1=CC(=CC=C1CCCC2=CC=C(O2)C(=O)O)OCCC3=CC=C(C=C3)F	MPLLLQUZNJSVTK-UHFFFAOYSA-N	No	5.5	368.142	0
10666340	DAF-2			C20H14N2O5	C1=CC2=C(C=C1O)OC3=C(C24C5=CC(=C(C=C5C(=O)O4)N)N)C=CC(=C3)O	LTYUPYUWXRTNFQ-UHFFFAOYSA-N	No	2.1	362.09	0
6603693	DAF-2 DA			C24H18N2O7	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC(=C(C=C5C(=O)O3)N)N	PTSUYDXEEKDBQU-UHFFFAOYSA-N	No	2.3	446.111	0
123668	"azanylidyneoxidanium; iron"			FeN2O2+2	N#[O+].N#[O+].[Fe]	DCDCJJSNSWFVBG-UHFFFAOYSA-N	Yes	NA	115.931	2
74318	9H-Fluoren-9-ol	C06711	HMDB0059803	C13H10O	C1=CC=C2C(=C1)C(C3=CC=CC=C32)O	AFMVESZOYKHDBJ-UHFFFAOYSA-N	No	2.4	182.073	0
62708	Gantrez			C7H8O4	COC=C.C1=CC(=O)OC1=O	UPBDXRPQPOWRKR-UHFFFAOYSA-N	Yes	NA	156.042	0
24847767	Etamucine			C33H54N2O23	CC(=O)NC1C(C(C(OC1COCC2C(OC(C(C2O)(C)O)OCC3C(C(OC(C3O)CO)O)NC(=O)C)C(=O)O)CO)O)COC4C(C(C(C(O4)C(=O)O)O)O)O	BVOZFCOTOYGLGD-VPQOAABJSA-N	No	-6.8	846.312	0
16760659	Sphingosine Kinase Inhibitor			C15H12Cl2N2OS	C1=CC(=CC=C1C2=CSC(=N2)NC3=CC=C(C=C3)O)Cl.Cl	ZDRVLAOYDGQLFI-UHFFFAOYSA-N	Yes	NA	338.005	0
753704	SKI II			C15H11ClN2OS	C1=CC(=CC=C1C2=CSC(=N2)NC3=CC=C(C=C3)O)Cl	ZFGXZJKLOFCECI-UHFFFAOYSA-N	No	4.8	302.028	0
53435015	MONO(3-CARBOXYPROPYL) PHTHALATE		HMDB0061748	C12H12O6	C1=CC=C(C(=C1)C(=O)O)C(=O)OCCCC(=O)O	IYTPMLIWBZMBSL-UHFFFAOYSA-N	No	1	252.063	0
442435	Swertiamarin	C09800		C16H22O10	C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)O	HEYZWPRKKUGDCR-QBXMEVCASA-N	No	-2	374.121	0
46213929	LY2784544	D10365		C23H25ClFN7O	CC1=CC(=NN1)NC2=NN3C(=C(N=C3C(=C2)CN4CCOCC4)C)CC5=C(C=C(C=C5)Cl)F	SQSZANZGUXWJEA-UHFFFAOYSA-N	No	3.8	469.179	0
71300723	Fluticasone propionate mixture with Salmeterol xinafoate			C61H76F3NO12S	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF.C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O.C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O	HGAWNGJWULGUPZ-YGACESMGSA-N	Yes	NA	1103.504	0
136799421	L-AMP			C21H18N7O9PS2	C1=CC2=C(C=C1O)SC(=N2)C3=NC(=CS3)C(=O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O	DIHXJASKIBRVHU-SGZGXEQCSA-N	No	-0.1	607.035	0
136257953	Ciliobrevin D			C17H8Cl3N3O2	C1=CC2=C(C=C1Cl)N=C(NC2=O)C(=C(C3=C(C=C(C=C3)Cl)Cl)O)C#N	HVJSIEVASHGLBF-UHFFFAOYSA-N	No	4	390.968	0
24617	Fluorite			CaF2	[F-].[F-].[Ca+2]	WUKWITHWXAAZEY-UHFFFAOYSA-L	Yes	NA	77.959	0
25058176	Fluo-4			C36H30F2N2O13	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)O)F)N(CC(=O)O)CC(=O)O	OUVXYXNWSVIOSJ-UHFFFAOYSA-N	No	4	736.172	0
6443665	Hydroxysafflor Yellow A			C27H32O16	C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O	IAVUBSCVWHLRGE-UXEKTNMQSA-N	No	-3.5	612.169	0
71245	Etofenprox	"D09202;C18410"		C25H28O3	CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3	YREQHYQNNWYQCJ-UHFFFAOYSA-N	No	7	376.204	0
656612	Transfluthrin	"C13410;D01932"		C15H12Cl2F4O2	CC1(C(C1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C	DDVNRFNDOPPVQJ-HQJQHLMTSA-N	No	5	370.015	0
69283076	Andre			C21H28O3	CC(=O)OC1CCC2(C3CCC4(C(=O)CC=C4C3CC=C2C1)C)C	LUTSRLYCMSCGCS-BWOMAWGNSA-N	No	3.1	328.204	0
94493	alpha-Tocopherol phosphate			C29H51O5P	CC1=C2C(=C(C(=C1C)OP(=O)(O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	JUIUXBHZFNHITF-IEOSBIPESA-N	No	9.4	510.347	0
89827	1-Pentanesulfonic acid			C5H12O3S	CCCCCS(=O)(=O)O	RJQRCOMHVBLQIH-UHFFFAOYSA-N	No	0.9	152.051	0
5052387	CHEMBL119235			C15H14N3O8P	CC1=C(C(=C(C(=N1)N=NC2=CC=C(C=C2)C(=O)O)COP(=O)(O)O)C=O)O	NPBWMMRUXMTIRC-UHFFFAOYSA-N	No	0.6	395.052	0
129633228	cystine-glutamate			C11H17N3O8S2	C1CC(=O)OOC(=O)C(CSSCC(C(=O)OOC(=O)C1N)N)N	ZFBIIHDSTYBVID-GRQBKTHUSA-N	No	-1.7	383.046	0
11643980	Cholin acetate			C7H17NO3	CC(=O)[O-].C[N+](C)(C)CCO	QLKGUVGAXDXFFW-UHFFFAOYSA-M	Yes	NA	163.121	0
129650934	isoleucine glutamate			C11H20N2O6	CCC(C)C(C(=O)OOC(=O)C(CCC(=O)O)N)N	SSROGDVMOUZAQN-KDIYEYIXSA-N	No	-2.3	276.132	0
5281666	Kaempferide	C10098	HMDB0037441	C16H12O6	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	No	2.2	300.063	0
16219577	6108-05-0	D08127		C14H25ClN2O2	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.O.Cl	YECIFGHRMFEPJK-UHFFFAOYSA-N	Yes	NA	288.16	0
10453870	Ipragliflozin	D10196		C21H21FO5S	C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)F	AHFWIQIYAXSLBA-RQXATKFSSA-N	No	2.5	404.109	0
5281718	Polydatin	C10275	HMDB0030564	C20H22O8	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSTZMXCBWJGKHG-CUYWLFDKSA-N	No	1.7	390.131	0
101942760	Olefin			C9H9ClN5O2+	C1=CC(=NC=C1CN2C=CN=C2N[N+](=O)O)Cl	HFFANGODLYJUGA-UHFFFAOYSA-N	No	1.5	254.044	1
4261	Entinostat	D09338		C21H20N4O3	C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3	INVTYAOGFAGBOE-UHFFFAOYSA-N	No	2	376.154	0
24856436	MK-1775			C27H32N8O2	CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC=C(C=C4)N5CCN(CC5)C)O	BKWJAKQVGHWELA-UHFFFAOYSA-N	No	3.1	500.265	0
5469424	Demethoxycurcumin		HMDB0033801	C20H18O5	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O	HJTVQHVGMGKONQ-LUZURFALSA-N	No	3.3	338.115	0
16043298	p-ddap			C18H31NO	CCCCCCCCCCCCNC1=CC=C(C=C1)O	UFCRKZJPBDDMSF-UHFFFAOYSA-N	No	7.1	277.241	0
44422682	4-(Decylamino)Phenol			C16H27NO	CCCCCCCCCCNC1=CC=C(C=C1)O	XOAJCTZLSXGBHZ-UHFFFAOYSA-N	No	6.1	249.209	0
66902	N-(4-Hydroxyphenyl)dodecanamide			C18H29NO2	CCCCCCCCCCCC(=O)NC1=CC=C(C=C1)O	JVKWTDRHWOSRFT-UHFFFAOYSA-N	No	6.2	291.22	0
4464247	N-(4-hydroxyphenyl)decanamide			C16H25NO2	CCCCCCCCCC(=O)NC1=CC=C(C=C1)O	YAQXOSZNYGPGDI-UHFFFAOYSA-N	No	5.1	263.189	0
73343	5108-96-3			C5H12N2S2	C1CCN(C1)C(=S)S.N	MDDIUTVUBYEEEM-UHFFFAOYSA-N	Yes	NA	164.044	0
2734162	Bmim			C8H15N2+	CCCCN1C=C[N+](=C1)C	IQQRAVYLUAZUGX-UHFFFAOYSA-N	No	1.3	139.124	1
2734174	1-Butyl-3-methylimidazolium hexafluorophosphate			C8H15F6N2P	CCCCN1C=C[N+](=C1)C.F[P-](F)(F)(F)(F)F	IXQYBUDWDLYNMA-UHFFFAOYSA-N	Yes	NA	284.088	0
10154133	Cysteamine Dihydrochloride			C2H9Cl2NS	C(CS)N.Cl.Cl	MJZJRYUPMNKDQR-UHFFFAOYSA-N	Yes	NA	148.983	0
5479494	Chlorin e6			C34H36N4O6	CCC1=C2C=C3C(=C(C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=CC(=C1C)N2)N5)C=C)C)C)CCC(=O)O)CC(=O)O)C(=O)O)C	OYINILBBZAQBEV-UWJYYQICSA-N	No	4.6	596.263	0
112072	ANSERINE	C01262	HMDB0000194	C10H16N4O3	CN1C=NC=C1CC(C(=O)O)NC(=O)CCN	MYYIAHXIVFADCU-QMMMGPOBSA-N	No	-4	240.122	0
114522	2-Hydroxydodecyl methacrylate			C16H30O3	CCCCCCCCCCC(COC(=O)C(=C)C)O	RDFIICFCNKXLHC-UHFFFAOYSA-N	No	5.6	270.219	0
91727	Flutriafol	C18734		C16H13F2N3O	C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F	JWUCHKBSVLQQCO-UHFFFAOYSA-N	No	2.3	301.103	0
53477892	CE 20:3		HMDB0006736	C47H78O2	CCCCCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	MLPRJPSMAFZPLA-PJSAOELNSA-N	No	16.3	674.6	0
25240357	1,2-di-(9Z-hexadecenoyl)-3-(9Z-octadecenoyl)-sn-glycerol			C53H96O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC	UFHNZOACKFBCOM-YXKNDSBASA-N	No	20.2	828.721	0
56938180	TG 52:6			C55H94O6	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	SSOSFUDNINFYLJ-KIYGNKBKSA-N	No	19.5	850.705	0
25240366	1-(9Z-hexadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol			C55H96O6	CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	CQZAAIKPSLHIBC-KDJOUNIJSA-N	No	19.9	852.721	0
25240364	TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6]			C55H98O6	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC	WHSWXEYWNPTUPW-HNJDVRDNSA-N	No	20.6	854.736	0
56938177	1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol			C55H100O6	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	DQXQIWIQYYEGLG-MMWLGPPDSA-N	No	21.6	856.752	0
9544294	TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]			C57H100O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC	OEJXMJPFOHYSIU-GRLFFVHSSA-N	No	21	880.752	0
9544695	1,2-di-(9Z,12Z-octadecadienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol			C59H100O6	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	DODZUDCYRVWEOJ-GKZBLMSTSA-N	No	20.7	904.752	0
9545277	1-(9Z,12Z-octadecadienoyl)-2,3-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol			C61H98O6	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	GXWBCAVCOMAOHT-VMCJOIRWSA-N	No	19.8	926.736	0
134747840	lysoPC 22:6			C30H50NO7P	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	LSOWKZULVQWMLY-OSHXCZPXSA-N	No	4.6	567.332	0
58177714	lysoPE 22:6			C27H44NO7P	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)O	XEVRBOQZSXWGQO-BRSYULGYSA-N	No	1.4	525.286	0
9546747	PE(16:0/18:2(9Z,12Z))		HMDB0008928	C39H74NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	HBZNVZIRJWODIB-NHCUFCNUSA-N	No	9.7	715.515	0
25240359	TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))[iso3]			C53H94O6	CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC	PVMBAGXWHHZKFP-JMPJWMFJSA-N	No	19.5	826.705	0
9544010	1,2-di-(9Z-hexadecenoyl)-3-octadecanoyl-sn-glycerol		HMDB0044889	C53H98O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC	QEZWFCZNHWUARW-XQCAQTCHSA-N	No	21.2	830.736	0
9544013	1-heptadecanoyl-2,3-di-(9Z-heptadecenoyl)-sn-glycerol			C54H100O6	CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC	NSNSZGBCOIKUBU-SZOKBDNISA-N	No	21.7	844.752	0
5365005	2-Oleo-palmitostearin			C55H104O6	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC	NPCZZYKITFKRQZ-RFBIWTDZSA-N	No	23.2	860.783	0
5497163	Triolein		HMDB0005453	C57H104O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	PHYFQTYBJUILEZ-IUPFWZBJSA-N	No	22.4	884.783	0
56938183	1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-docosanoyl-sn-glycerol			C57H106O6	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	WUUWGORPQFKFQN-XDVOZUNOSA-N	No	23.6	886.799	0
16058371	1,2-dioctadecanoyl-3-(9Z-octadecenoyl)-sn-glycerol			C57H108O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	YFFIQXNTTVSKJC-NZEOUKRFSA-N	No	24.3	888.815	0
9544447	1,2-di-(9Z-octadecenoyl)-3-(11Z-eicosenoyl)-sn-glycerol			C59H108O6	CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	QXMHHXQBBKDSSL-BAQZNRHJSA-N	No	23.5	912.815	0
9545200	1-(9Z-octadecenoyl)-2,3-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol			C61H100O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	RVXFSLZMZOFGEQ-SWIIBWKZSA-N	No	20.4	928.752	0
3027946	Ethylcarbamic Acid			C3H7NO2	CCNC(=O)O	KWBIXTIBYFUAGV-UHFFFAOYSA-N	No	0	89.048	0
5641	urethane	C01537	HMDB0031219	C3H7NO2	CCOC(=O)N	JOYRKODLDBILNP-UHFFFAOYSA-N	No	-0.2	89.048	0
176954	O-Ethylhomoserine			C6H13NO3	CCOCCC(C(=O)O)N	YCSFMOVBARTLBW-YFKPBYRVSA-N	No	-3.5	147.09	0
8314	2-Methylbutanoic acid	C18319	HMDB0002176	C5H10O2	CCC(C)C(=O)O	WLAMNBDJUVNPJU-UHFFFAOYSA-N	No	1.2	102.068	0
996	phenol	"C00146;D00033;C15584"	HMDB0000228	C6H6O	C1=CC=C(C=C1)O	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	No	1.5	94.042	0
13204	delta-Hexalactone		HMDB0000453	C6H10O2	CC1CCCC(=O)O1	RZTOWFMDBDPERY-UHFFFAOYSA-N	No	1	114.068	0
6420653	AC1O4WXS			C9H17N2O2+	CC1(CC(=NO)CC([N+]1=O)(C)C)C	OVAFKYQMGBXYKN-UHFFFAOYSA-O	No	-0.3	185.129	1
6433715	4-OCTENOIC ACID		HMDB0039793	C8H14O2	CCCC=CCCC(=O)O	PFHBCQFBHMBAMC-SNAWJCMRSA-N	No	2	142.099	0
5922	ISONICOTINIC ACID	C07446	HMDB0060665	C6H5NO2	C1=CN=CC=C1C(=O)O	TWBYWOBDOCUKOW-UHFFFAOYSA-N	No	0.4	123.032	0
9964094	Piperidine-1-carboxylic Acid		HMDB0094697	C6H11NO2	C1CCN(CC1)C(=O)O	DNUTZBZXLPWRJG-UHFFFAOYSA-N	No	0.6	129.079	0
1551553	3-Methylglutaconic acid		HMDB0000522	C6H8O4	CC(=CC(=O)O)CC(=O)O	WKRBKYFIJPGYQC-DUXPYHPUSA-N	No	0.3	144.042	0
550766	N-(3-Methyl-2-butenyl)acetamide			C7H13NO	CC(=CCNC(=O)C)C	HMFQZRAOCARFRS-UHFFFAOYSA-N	No	1	127.1	0
15691182	N-(Carboxymethyl)valine			C7H13NO4	CC(C)C(C(=O)O)NCC(=O)O	MZXLPKIEZZVMBY-LURJTMIESA-N	No	-1.9	175.084	0
5372617	AC1NSYNE			C11H18O3	CC=C1C(OC(OC1=O)C(C)(C)C)C	APDRCOWRJUJNIJ-VURMDHGXSA-N	No	2.7	198.126	0
458096	2,15-Hexadecanedione			C16H30O2	CC(=O)CCCCCCCCCCCCC(=O)C	ANOHLAYDIMKILU-UHFFFAOYSA-N	No	4.6	254.225	0
11922	2-Nitrobenzonitrile			C7H4N2O2	C1=CC=C(C(=C1)C#N)[N+](=O)[O-]	SWBDKCMOLSUXRH-UHFFFAOYSA-N	No	1	148.027	0
392323	2,3-dimethylmalic acid			C6H10O5	CC(C(=O)O)C(C)(C(=O)O)O	WTIIULQJLZEHGZ-UHFFFAOYSA-N	No	-0.6	162.053	0
10457	Octanedioic acid	C08278	HMDB0000893	C8H14O4	C(CCCC(=O)O)CCC(=O)O	TYFQFVWCELRYAO-UHFFFAOYSA-N	No	1	174.089	0
69188	Ethyl nicotinate	D08274	HMDB0059846	C8H9NO2	CCOC(=O)C1=CN=CC=C1	XBLVHTDFJBKJLG-UHFFFAOYSA-N	No	1.3	151.063	0
12031	Benzylmalonic acid		HMDB0142175	C10H10O4	C1=CC=C(C=C1)CC(C(=O)O)C(=O)O	JAEJSNFTJMYIEF-UHFFFAOYSA-N	No	1.5	194.058	0
75200	4-Cyclohexylbutyric acid			C10H18O2	C1CCC(CC1)CCCC(=O)O	UVZMNGNFERVGRC-UHFFFAOYSA-N	No	3.4	170.131	0
8434	Ethylparaben	D01647	HMDB0032573	C9H10O3	CCOC(=O)C1=CC=C(C=C1)O	NUVBSKCKDOMJSU-UHFFFAOYSA-N	No	2.5	166.063	0
64950	N-Methylnicotinamide		HMDB0003152	C7H8N2O	CNC(=O)C1=CN=CC=C1	ZYVXHFWBYUDDBM-UHFFFAOYSA-N	No	0	136.064	0
12122	3-Hydroxyphenylacetic acid	C05593	HMDB0000440	C8H8O3	C1=CC(=CC(=C1)O)CC(=O)O	FVMDYYGIDFPZAX-UHFFFAOYSA-N	No	0.9	152.047	0
8651	BENZIL	C20226		C14H10O2	C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2	WURBFLDFSFBTLW-UHFFFAOYSA-N	No	3.4	210.068	0
577808	Dl-phe-pna			C15H15N3O3	C1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N	GJHIOWXZFDVUKQ-UHFFFAOYSA-N	No	2	285.111	0
108776	4-Ethoxybenzamide			C9H11NO2	CCOC1=CC=C(C=C1)C(=O)N	AZEIRPAUJXANCS-UHFFFAOYSA-N	No	1.3	165.079	0
26987	clemastine		HMDB0014428	C21H26ClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C	YNNUSGIPVFPVBX-NHCUHLMSSA-N	No	5	343.17	0
138	5-Aminovaleric acid	C00431	HMDB0003355	C5H11NO2	C(CCN)CC(=O)O	JJMDCOVWQOJGCB-UHFFFAOYSA-N	No	-2.6	117.079	0
95084	4-Oxoheptanedioic acid			C7H10O5	C(CC(=O)O)C(=O)CCC(=O)O	UDDSEESQRGPVIL-UHFFFAOYSA-N	No	-1.2	174.053	0
7071	3,3'-Diaminobenzidine			C12H14N4	C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N	HSTOKWSFWGCZMH-UHFFFAOYSA-N	No	0.9	214.122	0
164721	Phenyl phenylacetate			C14H12O2	C1=CC=C(C=C1)CC(=O)OC2=CC=CC=C2	USVNNHYNCCJCCP-UHFFFAOYSA-N	No	3.3	212.084	0
69421	Hexadecanamide		HMDB0012273	C16H33NO	CCCCCCCCCCCCCCCC(=O)N	HSEMFIZWXHQJAE-UHFFFAOYSA-N	No	5.7	255.256	0
77317	3731-53-1			C6H8N2	C1=CN=CC=C1CN	TXQWFIVRZNOPCK-UHFFFAOYSA-N	No	-0.4	108.069	0
96810	N-(2,4-Dinitrophenyl)-L-valine			C11H13N3O6	CC(C)C(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	AYLCDVYHZOZQKM-JTQLQIEISA-N	No	3.2	283.08	0
74688	5-Hial	C05634	HMDB0004073	C10H9NO2	C1=CC2=C(C=C1O)C(=CN2)CC=O	OBFAPCIUSYHFIE-UHFFFAOYSA-N	No	0.3	175.063	0
98206	Prolylglycine		HMDB0011178	C7H12N2O3	C1CC(NC1)C(=O)NCC(=O)O	RNKSNIBMTUYWSH-UHFFFAOYSA-N	No	-3	172.085	0
182230	N-Acetyl-L-glutamine	D07063		C7H12N2O4	CC(=O)NC(CCC(=O)N)C(=O)O	KSMRODHGGIIXDV-YFKPBYRVSA-N	No	-1.4	188.08	0
99486	Cholesterol Myristate		HMDB0006725	C41H72O2	CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	SJDMTGSQPOFVLR-ZPQCIJQQSA-N	No	15.4	596.553	0
246520	Cholesteryl palmitate	C11251	HMDB0000885	C43H76O2	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	BBJQPKLGPMQWBU-JADYGXMDSA-N	No	16.4	624.585	0
13828666	Cholesterol palmitoleate		HMDB0000658	C43H74O2	CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	HODJWNWCVNUPAQ-XDOSKZMUSA-N	No	15.5	622.569	0
118246	Cholesteryl stearate		HMDB0062461	C45H80O2	CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	XHRPOTDGOASDJS-XNTGVSEISA-N	No	17.5	652.616	0
5283632	Cholesteryl oleate	C14641		C45H78O2	CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	RJECHNNFRHZQKU-RMUVNZEASA-N	No	16.6	650.6	0
5287939	Cholesteryl linoleate	C15441		C45H76O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	NAACPBBQTFFYQB-LJAITQKLSA-N	No	15.9	648.585	0
6436907	Cholesteryl linolenate			C45H74O2	CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	FYMCIBHUFSIWCE-WVXFKAQASA-N	No	15.2	646.569	0
16061337	20:1 Cholesteryl ester			C47H82O2	CCCCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	OWTYWMJVQZQWFH-UQPFUGTCSA-N	No	17.7	678.631	0
16061338	20:2 Cholesteryl ester		HMDB0062455	C47H80O2	CCCCCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	REFJKOQDWJELKE-AKLGJIFXSA-N	No	17	676.616	0
14274976	20:3 Cholesteryl ester			C47H78O2	CCCCCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	MLPRJPSMAFZPLA-BBFGHUFCSA-N	No	16.3	674.6	0
6479222	Cholesteryl arachidonate			C47H76O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	IMXSFYNMSOULQS-BEDFLICRSA-N	No	15.6	672.585	0
16061341	22:4 Cholesteryl ester			C49H80O2	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	ITGTXSFLBABXQA-BMURBKCOSA-N	No	16.7	700.616	0
14274978	22:6 Cholesteryl ester			C49H76O2	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	VOEVEGPMRIYYKC-HNJOWPRISA-N	No	15.5	696.585	0
134732796	CerP 44:2			C44H86NO6P	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC)O	GLKCYFNEMOJHTR-FBWPBTOKSA-N	No	16.3	755.619	0
24779475	1-(9Z-eicosenoyl)-sn-glycero-3-phosphocholine			C28H56NO7P	CCCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	GJTDRNFWIDPARY-GTPZACKGSA-N	No	6.8	549.379	0
52924055	LPC(20:3)		HMDB0010394	C28H52NO7P	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	BBNHCUBQEQJHIG-FZZJNMCHSA-N	No	5.4	545.348	0
5459377	18194-24-6		"HMDB0007866;HMDB0008010"	C36H72NO8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	CITHEXJVPOWHKC-UUWRZZSWSA-N	No	11.3	677.5	0
52922250	PC(14:1(9Z)/16:0)		HMDB0007902	C38H74NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C	ANKCYRKQDLQXGL-MRDDHZETSA-N	No	11.4	703.515	0
24778686	PC(16:0/18:0)		HMDB0007970	C42H84NO8P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	PZNPLUBHRSSFHT-RRHRGVEJSA-N	No	14.5	761.593	0
24779263	PC(20:0/18:2(9Z,12Z))		HMDB0008270	C46H88NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	KXXLFCAPKGRXBT-FMJYHZMHSA-N	No	15.1	813.625	0
53479183	PC(22:1(13Z)/18:3(9Z,12Z,15Z))		HMDB0008567	C48H88NO8P	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC	FHUAYOMRHXZKHT-JUGJLYODSA-N	No	14.6	837.625	0
23425881	99296-81-8			C52H80NO8P	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	XLKQWAMTMYIQMG-CXMAEVQWSA-N	No	11.6	877.562	0
5283496	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine	C13877	HMDB0008927	C39H76NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	FHQVHHIBKUMWTI-OTMQOFQLSA-N	No	10.4	717.531	0
52924875	PE(20:4(5Z,8Z,11Z,14Z)/16:0)		HMDB0009385	C41H74NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN	DUQDVNACTOXOJA-KTKXOIIHSA-N	No	9.4	739.515	0
52924893	PE(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))		HMDB0009102	C43H74NO8P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	LFGBKOUQHCWBQI-BZGLIJSBSA-N	No	8.9	763.515	0
134774564	SM 42:4			C47H89N2O6P	CCCCCCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCC=CCC=CCC=CCC=CCCCCCCCCC)O	VWDLYHCCZHIEEU-CSHNVXAWSA-N	No	14.1	808.646	0
134747100	CerP 34:2			C34H66NO6P	CCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O	LLVBXGFGISMVQA-RXGZOIJFSA-N	No	10.8	615.463	0
71604339	CerP 36:2			C36H70NO6P	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O	HOOJDMQIUTXSPU-JSDCHYNZSA-N	No	11.9	643.494	0
9546825	PE(20:0/18:2(9Z,12Z))		HMDB0009225	C43H82NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	CLPMAPXZURYSNH-CNBLIUODSA-N	No	11.9	771.578	0
440032	Glucosyloxyanthraquinone	C03503		C20H18O8	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)OC4C(C(C(C(O4)CO)O)O)O	KIAQLDGFGYNFJU-DBTZYBQZSA-N	No	0.7	386.1	0
84290	2-octanamidoacetic acid		HMDB0000832	C10H19NO3	CCCCCCCC(=O)NCC(=O)O	SAVLIIGUQOSOEP-UHFFFAOYSA-N	No	2.1	201.136	0
439964	Glycerophosphoglycerol	C03274		C6H15O8P	C(C(COP(=O)(O)OCC(CO)O)O)O	LLCSXHMJULHSJN-UHFFFAOYSA-N	No	-3.6	246.05	0
439322	pantetheine	C00831		C11H22N2O4S	CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O	ZNXZGRMVNNHPCA-VIFPVBQESA-N	No	-1	278.13	0
42586	METALAXYL	C10947	HMDB0031802	C15H21NO4	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC	ZQEIXNIJLIKNTD-UHFFFAOYSA-N	No	1.6	279.147	0
122812	Gynocardin		HMDB0029913	C12H17NO8	C1=CC(C(C1O)O)(C#N)OC2C(C(C(C(O2)CO)O)O)O	HASDUOHKNMHNJA-UHFFFAOYSA-N	No	-2.7	303.095	0
443564	Oleandolide	C11990		C20H34O7	CC1CC2(CO2)C(=O)C(C(C(C(OC(=O)C(C(C(C1O)C)O)C)C)C)O)C	PFDLUBNRHMFBGI-HRVFELILSA-N	No	1.5	386.23	0
8417	Scoparone	C09311	HMDB0030818	C11H10O4	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC	GUAFOGOEJLSQBT-UHFFFAOYSA-N	No	1.9	206.058	0
134601	aspartame	"C11045;D02381"	HMDB0001894	C14H18N2O5	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N	IAOZJIPTCAWIRG-QWRGUYRKSA-N	No	-2.7	294.122	0
194752	Corrigendum			C32H34N2O5S2	CC1=CC=C(C=C1)S(=O)(=O)N2CCCCN(C3=CC=CC=C3COCC4=CC=CC=C42)S(=O)(=O)C5=CC=C(C=C5)C	XBSLHVDTLLLOEL-UHFFFAOYSA-N	No	5.7	590.191	0
136170999	FOLFIRI regimen			C57H64FN13O15	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7.C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.C1=C(C(=O)NC(=O)N1)F	JYEFSHLLTQIXIO-SMNQTINBSA-N	Yes	NA	1189.463	0
10365638	CHEMBL299638			C26H34N4O2	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC5=CC=CC=C5C=C4	TWQHGBJNKVFWIU-UHFFFAOYSA-N	No	4.6	434.268	0
9853053	Lomitapide	D09637		C39H37F6N3O2	C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F	MBBCVAKAJPKAKM-UHFFFAOYSA-N	No	8.6	693.279	0
5984	D-(-)-Fructose	"C10906;D00114"	HMDB0062538	C6H12O6	C(C(C(C(C(=O)CO)O)O)O)O	BJHIKXHVCXFQLS-UYFOZJQFSA-N	No	-3.2	180.063	0
121907	EGTA acetoxymethyl ester			C26H40N2O18	CC(=O)OCOC(=O)CN(CCOCCOCCN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	GNJXVFXIDHCCKR-UHFFFAOYSA-N	No	-0.4	668.228	0
122706786	Vipivotide tetraxetan			C49H71N9O16	C1CC(CCC1CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O	JBHPLHATEXGMQR-VLOIPPKDSA-N	No	-8.2	1041.502	0
10130754	2-(phosphonomethyl)pentanedioic acid			C6H11O7P	C(CC(=O)O)C(CP(=O)(O)O)C(=O)O	ISEYJGQFXSTPMQ-UHFFFAOYSA-N	No	-2.2	226.024	0
15509899	2,2',3,4,4',5',6-heptabromodiphenyl ether	C18140	HMDB0037546	C12H3Br7O	C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br	ILPSCQCLBHQUEM-UHFFFAOYSA-N	No	8.3	721.441	0
560326	DMOG			C6H9NO5	COC(=O)CNC(=O)C(=O)OC	BNJOZDZCRHCODO-UHFFFAOYSA-N	No	-0.3	175.048	0
6918485	Isavuconazole	D10750		C22H17F2N5OS	CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O	DDFOUSQFMYRUQK-RCDICMHDSA-N	No	3.5	437.112	0
6918606	Isavuconazonium	D10644		C35H35F2N8O5S+	CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O	RSWOJTICKMKTER-QXLBVTBOSA-N	No	4.1	717.242	1
72196309	Isavuconazonium sulfate	D10643		C35H36F2N8O9S2	CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O.OS(=O)(=O)[O-]	LWXUIUUOMSMZKJ-KLFWAVJMSA-M	Yes	NA	814.201	0
65186	Potassium tellurite			K2O3Te	[O-][Te](=O)[O-].[K+].[K+]	BFPJYWDBBLZXOM-UHFFFAOYSA-L	Yes	NA	255.818	0
439924	nicotinamide riboside	C03150	HMDB0000855	C11H15N2O5+	C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)N	JLEBZPBDRKPWTD-TURQNECASA-O	No	-1.8	255.098	1
68261	Deoxyvasicinone	C10659		C11H10N2O	C1CC2=NC3=CC=CC=C3C(=O)N2C1	VARHXCYGZKSOOO-UHFFFAOYSA-N	No	0.9	186.079	0
46209133	OMARIGLIPTIN	D10317		C17H20F2N4O3S	CS(=O)(=O)N1C=C2CN(CC2=N1)C3CC(C(OC3)C4=C(C=CC(=C4)F)F)N	MKMPWKUAHLTIBJ-ISTRZQFTSA-N	No	0.3	398.122	0
5328779	133550-30-8			C17H14N2O3	C1=CC=C(C=C1)CNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	TUCIOBMMDDOEMM-RIYZIHGNSA-N	No	2.4	294.1	0
2734819	CHLORTHIAMID	C11041		C7H5Cl2NS	C1=CC(=C(C(=C1)Cl)C(=S)N)Cl	KGKGSIUWJCAFPX-UHFFFAOYSA-N	No	1.4	204.952	0
5447130	nitrofurazone	"C08042;D00862"	HMDB0014480	C6H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N	IAIWVQXQOWNYOU-FPYGCLRLSA-N	No	0.2	198.039	0
114917	Tanshinone I			C18H12O3	CC1=CC=CC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C	AIGAZQPHXLWMOJ-UHFFFAOYSA-N	No	3.7	276.079	0
164676	Tanshinone IIA			C19H18O3	CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C	HYXITZLLTYIPOF-UHFFFAOYSA-N	No	4.3	294.126	0
10970515	HPA-12			C22H37NO3	CCCCCCCCCCCC(=O)NC(CC(C1=CC=CC=C1)O)CO	YCAKBKAOFSILDC-RTWAWAEBSA-N	No	5.3	363.277	0
213023	Dabigatran etexilate			C34H41N7O5	CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N	KSGXQBZTULBEEQ-UHFFFAOYSA-N	No	5.7	627.317	0
6516	TRIETHOXYVINYLSILANE			C8H18O3Si	CCO[Si](C=C)(OCC)OCC	FWDBOZPQNFPOLF-UHFFFAOYSA-N	No	NA	190.103	0
6327710	TRIETHOXYSILANE			C6H15O3Si	CCO[Si](OCC)OCC	PKDCQJMRWCHQOH-UHFFFAOYSA-N	No	NA	163.079	0
11707110	Trametinib	D10175		C26H23FIN5O4	CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC(=CC=C4)NC(=O)C)C5CC5	LIRYPHYGHXZJBZ-UHFFFAOYSA-N	No	3.4	615.078	0
10288191	Binimetinib	D10604		C17H15BrF2N4O3	CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO	ACWZRVQXLIRSDF-UHFFFAOYSA-N	No	3.1	440.03	0
10127622	Selumetinib	D09666		C17H15BrClFN4O3	CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO	CYOHGALHFOKKQC-UHFFFAOYSA-N	No	3.6	456	0
44187362	Pimasertib	D10426		C15H15FIN3O3	C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)NCC(CO)O	VIUAUNHCRHHYNE-JTQLQIEISA-N	No	1.7	431.014	0
6433104	Amustaline			C22H25Cl2N3O2	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCC(=O)OCCN(CCCl)CCCl	BDLWRIAFNYVGTC-UHFFFAOYSA-N	No	5.1	433.132	0
11511120	Dacomitinib	D09883		C24H25ClFN5O2	COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4	LVXJQMNHJWSHET-AATRIKPKSA-N	No	4.4	469.168	0
13653617	UNII-HS2D307FGT			C22H28N2O4S	COCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)C(=O)OC	HFRKHTCPWUOGHM-UHFFFAOYSA-N	No	3.1	416.177	0
97226	10-Hydroxycamptothecin	C17939		C20H16N2O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O	HAWSQZCWOQZXHI-FQEVSTJZSA-N	No	0.6	364.106	0
73303	Doripenem	D03895	HMDB0041883	C15H24N4O6S2	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)CNS(=O)(=O)N)C(=O)O)C(C)O	AVAACINZEOAHHE-VFZPANTDSA-N	No	-3.4	420.114	0
47445	Triflumuron	C18615		C15H10ClF3N2O3	C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl	XAIPTRIXGHTTNT-UHFFFAOYSA-N	No	5.6	358.033	0
71811910	RTA-408	D10964		C33H44F2N2O3	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)NC(=O)C(C)(F)F)C	RJCWBNBKOKFWNY-IDPLTSGASA-N	No	6.7	554.332	0
9548717	oleanane			C30H52	CC1(CCC2(CCC3(C(C2C1)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C	VCNKUCWWHVTTBY-KQCVGMHHSA-N	No	11.6	412.407	0
400010	Bardoxolone	D09584		C31H41NO4	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)O)C	TXGZJQLMVSIZEI-UQMAOPSPSA-N	No	6.4	491.304	0
400769	Bardoxolone methyl	D09585		C32H43NO4	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C	WPTTVJLTNAWYAO-KPOXMGGZSA-N	No	6.7	505.319	0
16129869	Punicalagin			C48H28O30	C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O	ZJVUMAFASBFUBG-UHFFFAOYSA-N	No	1.7	1084.067	0
58510442	7-EPI-DOCETAXEL			C43H53NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	ZDZOTLJHXYCWBA-MQOKZWAMSA-N	No	1.6	807.347	0
184459	tetramethylpyrazine phosphate			C8H15N2O4P	CC1=C(N=C(C(=N1)C)C)C.OP(=O)(O)O	KWWLGXNRLABSMP-UHFFFAOYSA-N	Yes	NA	234.077	0
162835	5,6-Dehydronorketamine			C12H12ClNO	C1CC(C(=O)C=C1)(C2=CC=CC=C2Cl)N	BXBPJMHHWPXBJL-UHFFFAOYSA-N	No	2.2	221.061	0
11556711	Carfilzomib	D08880		C40H57N5O7	CC(C)CC(C(=O)C1(CO1)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCC3=CC=CC=C3)NC(=O)CN4CCOCC4	BLMPQMFVWMYDKT-NZTKNTHTSA-N	No	4.7	719.426	0
19520	NONACHLOR			C10H5Cl9	C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	OCHOKXCPKDPNQU-UHFFFAOYSA-N	No	5.2	443.753	0
71300624	Glucagon-like peptide 2			C165H254N44O55S	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC5=CN=CN5)N	TWSALRJGPBVBQU-PKQQPRCHSA-N	No	-14.8	3764.819	0
127031	146864-75-7			C23H20O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4(C(=O)C=C(C(C4(C3=O)O)O)OC)O)OC)C(=O)OC	ULHJWHCSSAEMLW-UHFFFAOYSA-N	No	0.4	472.101	0
73632	Tetracenomycin C	C06801		C23H20O11	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4(C(=O)C=C(C(C4(C3=O)O)O)OC)O)OC)C(=O)OC	ULHJWHCSSAEMLW-UEVCKROQSA-N	No	0.4	472.101	0
71474	Trisodium citrate dihydrate	"C13249;D01781"		C6H9Na3O9	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Na+].[Na+].[Na+]	NLJMYIDDQXHKNR-UHFFFAOYSA-K	Yes	NA	293.994	0
1618894	(2-Methoxy-benzyl)-phenethyl-amine			C16H19NO	COC1=CC=CC=C1CNCCC2=CC=CC=C2	UTYSBUBGYZSUPZ-UHFFFAOYSA-N	No	3.3	241.147	0
621174	1169-70-6			C23H30N2O	CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3	QQOMYEQLWQJRKK-UHFFFAOYSA-N	No	4.4	350.236	0
5251259	Isoquinolinium			C9H8N+	C1=CC=C2C=[NH+]C=CC2=C1	AWJUIBRHMBBTKR-UHFFFAOYSA-O	No	2.3	130.066	1
146294	Cicloprolol			C18H29NO4	CC(C)NCC(COC1=CC=C(C=C1)OCCOCC2CC2)O	JNDJPKHYZWRRIS-UHFFFAOYSA-N	No	2.4	323.21	0
165512	4'-Galactooligosaccharide			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O)O)O	RXVWSYJTUUKTEA-DSOVBJLESA-N	No	-7.2	504.169	0
8083	MORPHOLINE	C14452	HMDB0031581	C4H9NO	C1COCCN1	YNAVUWVOSKDBBP-UHFFFAOYSA-N	No	-0.9	87.068	0
13714	dichlorodiphenylethylene			C14H10Cl2	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)Cl	FTIHFTVXYNBUSM-UHFFFAOYSA-N	No	5	248.016	0
6456015	Sunitinib malate	D06402		C26H33FN4O7	CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C.C(C(C(=O)O)O)C(=O)O	LBWFXVZLPYTWQI-IPOVEDGCSA-N	Yes	NA	532.233	0
11764719	Elamipretide	D10925		C32H49N9O5	CC1=CC(=CC(=C1CC(C(=O)NC(CCCCN)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CCCN=C(N)N)N)C)O	SFVLTCAESLKEHH-WKAQUBQDSA-N	No	0	639.386	0
9296	Treosulfan		HMDB0042046	C6H14O8S2	CS(=O)(=O)OCC(C(COS(=O)(=O)C)O)O	YCPOZVAOBBQLRI-UHFFFAOYSA-N	No	-2.2	278.013	0
188914	BD-1047			C13H20Cl2N2	CN(C)CCN(C)CCC1=CC(=C(C=C1)Cl)Cl	MGVRNMUKTZOQOW-UHFFFAOYSA-N	No	3.5	274.1	0
83818	Araten phosphate			C18H29ClN3O4P	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OP(=O)(O)O	AEUAEICGCMSYCQ-UHFFFAOYSA-N	Yes	NA	417.158	0
72861	9-Hydroxyxanthene			C13H10O2	C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)O	JFRMYMMIJXLMBB-UHFFFAOYSA-N	No	1.9	198.068	0
31261	2,4-Pentanedione	C15499	HMDB0031648	C5H8O2	CC(=O)CC(=O)C	YRKCREAYFQTBPV-UHFFFAOYSA-N	No	0.4	100.052	0
656852	Dipotassium glycyrrhizinate	"C14049;D02264"		C42H60K2O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[K+].[K+]	BIVBRWYINDPWKA-VLQRKCJKSA-L	Yes	NA	898.316	0
178397	Alendronate calcium			C8H24CaN2O14P4	C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.[Ca+2]	VFAZUESUCBECNE-UHFFFAOYSA-L	Yes	NA	535.98	0
441764	Silychristin	C08717		C25H22O10	COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O	BMLIIPOXVWESJG-LMBCONBSSA-N	No	2.1	482.121	0
11902895	H-HYP-GLY-OH			C7H12N2O4	C1C(CNC1C(=O)NCC(=O)O)O	WFDSWNXTPKLLOT-UHNVWZDZSA-N	No	-4	188.08	0
92897	Nicametate citrate	D01232		C18H26N2O9	CCN(CC)CCOC(=O)C1=CN=CC=C1.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	IABBAGAOMDWOCW-UHFFFAOYSA-N	Yes	NA	414.164	0
65167	1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine			C42H82NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	WTJKGGKOPKCXLL-UHFFFAOYSA-N	No	13.6	759.578	0
18541957	Chromite (Cr2FeO4)			CrFeO4	[O-][Cr](=O)(=O)[O-].[Fe+2]	HATQFAUMXLAKIU-UHFFFAOYSA-N	Yes	NA	171.855	0
19118	Carmoisine	C19358		C20H12N2Na2O7S2	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]	YSVBPNGJESBVRM-UHFFFAOYSA-L	Yes	NA	501.988	0
164544	Peonidin chloride	C08726	HMDB0125117	C16H13ClO6	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O.[Cl-]	OGBSHLKSHNAPEW-UHFFFAOYSA-N	Yes	NA	336.04	0
169853	Procyanidin C1	C17624	HMDB0038370	C45H38O18	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O	MOJZMWJRUKIQGL-XILRTYJMSA-N	No	3.3	866.206	0
16130899	Cinnamtannin A2	C17625	HMDB0037661	C60H50O24	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(OC6=C(C(=CC(=C56)O)O)C7C(C(OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O	QFLMUASKTWGRQE-JNIIMKSASA-N	No	4.3	1154.269	0
3707243	Flavan-3-ol			C15H14O2	C1C(C(OC2=CC=CC=C21)C3=CC=CC=C3)O	OEIJRRGCTVHYTH-UHFFFAOYSA-N	No	2.8	226.099	0
177106	Diosbulbin A			C20H24O7	CC12CC(OC13CC(C4C2CC(CC4C(=O)OC)O)OC3=O)C5=COC=C5	OPNWTAMLIMDKEY-QGILWXNYSA-N	No	1.4	376.152	0
177107	Diosbulbin B			C19H20O6	CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6	QEANLIISUSNNDX-XBHMPIGQSA-N	No	1.9	344.126	0
177108	Diosbulbin C			C19H22O7	CC12CC(OC13CC(C4C2CC(CC4C(=O)O)O)OC3=O)C5=COC=C5	UYALWPKCIMKALF-XBHMPIGQSA-N	No	1.1	362.137	0
4233	mntmpyp			C44H36MnN8+5	C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)[N-]3.[Mn+3]	MCUMBUVHIHVYGU-UHFFFAOYSA-N	Yes	NA	731.244	5
86222	Carfentrazone-ethyl	C11094		C15H14Cl2F3N3O3	CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl	MLKCGVHIFJBRCD-UHFFFAOYSA-N	No	4	411.036	0
146898	Guggulsterone			C21H28O2	CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	WDXRGPWQVHZTQJ-NRJJLHBYSA-N	No	3.9	312.209	0
18528136	8-Pspt			C13H14N4O6S	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O.O	AYQOEZBHENEBEJ-UHFFFAOYSA-N	Yes	NA	354.063	0
10311306	Rolapitant	D10742		C25H26F6N2O2	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OCC2(CCC3(CCC(=O)N3)CN2)C4=CC=CC=C4	FIVSJYGQAIEMOC-ZGNKEGEESA-N	No	4.4	500.19	0
87019	4,4'-Trimethylenedipyridine			C13H14N2	C1=CN=CC=C1CCCC2=CC=NC=C2	OGNCVVRIKNGJHQ-UHFFFAOYSA-N	No	2.5	198.116	0
6857674	Disilikat			O7Si2-6	[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]	KUDCBYUNCUYIDU-UHFFFAOYSA-N	No	NA	167.918	-6
23663806	SCHEMBL472980			C12H15KO3	CCCCC(C1=CC=CC=C1C(=O)[O-])O.[K+]	WUMMWUQMJSXNCR-UHFFFAOYSA-M	Yes	NA	246.066	0
159502	Mdl 74156			C19H22N2O3	C1C2CC3CC(CC1N3CC2O)OC(=O)C4=CNC5=CC=CC=C54	MLWGAEVSWJXOQJ-UHFFFAOYSA-N	No	3.2	326.163	0
159278	Salidroside	C06046		C14H20O7	C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O	ILRCGYURZSFMEG-RKQHYHRCSA-N	No	-0.6	300.121	0
97820	Inulavosin			C20H24O2	CC1=CC(=C(C=C1)C2(CC(C3=C(O2)C=C(C=C3)C)(C)C)C)O	MXPGQUVVLMPLEC-UHFFFAOYSA-N	No	5.3	296.178	0
6918837	Panobinostat	D10319		C21H23N3O2	CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO	FPOHNWQLNRZRFC-ZHACJKMWSA-N	No	3	349.179	0
132999	Ivabradine	D07165		C27H36N2O5	CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CC3CC4=CC(=C(C=C34)OC)OC	ACRHBAYQBXXRTO-OAQYLSRUSA-N	No	2.4	468.262	0
11001318	TAFAMIDIS	D09673		C14H7Cl2NO3	C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl	TXEIIPDJKFWEEC-UHFFFAOYSA-N	No	4.2	306.98	0
87072684	pyrrolobenzodiazepine			C11H7N3	C1=CC2=CC=C3C(=CC=N3)C2=NN=C1	YUOCYTRGANSSRY-UHFFFAOYSA-N	No	0.8	181.064	0
6336480	UNII-0D1OL46ZIE			C17H19N5O6S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C4CCCO4)C(=O)O	ZJGQFXVQDVCVOK-QFKLAVHZSA-N	No	-0.9	453.078	0
5284507	NEROLIDOL			C15H26O	CC(=CCCC(=CCCC(C)(C=C)O)C)C	FQTLCLSUCSAZDY-SDNWHVSQSA-N	No	4.6	222.198	0
31645	PIRIMICARB	C11079		C11H18N4O2	CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C	YFGYUFNIOHWBOB-UHFFFAOYSA-N	No	1.7	238.143	0
16139605	Teduglutide			C164H252N44O55S	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC5=CN=CN5)N	CILIXQOJUNDIDU-ASQIGDHWSA-N	No	-15.2	3750.803	0
5281643	Hyperoside	C10073	HMDB0030775	C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	OVSQVDMCBVZWGM-DTGCRPNFSA-N	No	0.4	464.095	0
15294091	ANKAFLAVIN			C23H30O5	CCCCCCCC(=O)C1C2CC3=C(COC(=C3)C=CC)C(=O)C2(OC1=O)C	AQTJNEHGKRUSLT-ODTNPMSZSA-N	No	4.3	386.209	0
12118082	Monascin			C21H26O5	CCCCCC(=O)C1C2CC3=C(COC(=C3)C=CC)C(=O)C2(OC1=O)C	XXKNHBAFFJINCK-RVEJDSBJSA-N	No	3.2	358.178	0
2723719	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-YWDKRKKXSA-N	No	-1.3	665.305	0
448662	PTP1B Inhibitor			C26H19Br2N3O7S3	CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)C(=O)C5=CC(=C(C(=C5)Br)O)Br	SXKBTDJJEQQEGE-UHFFFAOYSA-N	No	5.9	740.873	0
9917968	Trodusquemine	D06252		C37H72N4O5S	CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCNCCCN)C)O)C)OS(=O)(=O)O	WUJVPODXELZABP-FWJXURDUSA-N	No	4.3	684.522	0
6433109	Emapunil			C23H23N5O2	CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4	NBMBIEOUVBHEBM-UHFFFAOYSA-N	No	2.6	401.185	0
77862	2-Butylhydroquinone			C10H14O2	CCCCC1=C(C=CC(=C1)O)O	XRCRJFOGPCJKPF-UHFFFAOYSA-N	No	3.1	166.099	0
24831714	Sotagliflozin	D10669		C21H25ClO5S	CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)SC)O)O)O)Cl	QKDRXGFQVGOQKS-CRSSMBPESA-N	No	3.2	424.111	0
14373	PYROVALERONE			C16H23NO	CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2	SWUVZKWCOBGPTH-UHFFFAOYSA-N	No	3.8	245.178	0
20111961	Methylenedioxypyrovalerone			C16H21NO3	CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3	SYHGEUNFJIGTRX-UHFFFAOYSA-N	No	3.3	275.152	0
119057580	MDPH			C17H23NO3	CCCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3	OBLFRFGUZZRECT-UHFFFAOYSA-N	No	3.8	289.168	0
42607314	Maresin 1			C22H32O4	CCC=CCC=CCC(C=CC=CC=CC(CC=CCCC(=O)O)O)O	HLHYXXBCQOUTGK-KGYDJRPRSA-N	No	4	360.23	0
138083	1-Methyl ethoxy radical			C3H7O	CC(C)[O]	ZOAMZFNAPHWBEN-UHFFFAOYSA-N	No	0.3	59.05	0
66166	2,2-Bis(4-hydroxyphenyl)butane	C14225		C16H18O2	CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	HTVITOHKHWFJKO-UHFFFAOYSA-N	No	3.9	242.131	0
608116	Bisphenol E	C14349		C14H14O2	CC(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	HCNHNBLSNVSJTJ-UHFFFAOYSA-N	No	3.9	214.099	0
11524680	166412-78-8			C26H48O4	CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C	HORIEOQXBKUKGQ-UHFFFAOYSA-N	No	8.9	424.355	0
590836	DIISONONYL PHTHALATE	C15221		C26H42O4	CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C	HBGGXOJOCNVPFY-UHFFFAOYSA-N	No	9.6	418.308	0
9977044	25B-NBOMe			C18H22BrNO3	COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Br)OC	SUXGNJVVBGJEFB-UHFFFAOYSA-N	No	3.9	379.078	0
46856354	1227608-02-7			C18H22ClNO3	COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Cl)OC	FJFPOGCVVLUYAQ-UHFFFAOYSA-N	No	3.8	335.129	0
118536027	UNII-7RET11HE13			C19H25NO3	CC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC	UTVHBNXCFSATDB-UHFFFAOYSA-N	No	3.5	315.183	0
39424372	25H-NBOMe			C18H23NO3	COC1=CC(=C(C=C1)OC)CCNCC2=CC=CC=C2OC	RMLXCDMTGWSEOU-UHFFFAOYSA-N	No	3.2	301.168	0
10251906	25I-NBOMe			C18H22INO3	COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)I)OC	ZFUOLNAKPBFDIJ-UHFFFAOYSA-N	No	3.8	427.064	0
118796522	UNII-02HX6G35T3			C20H27NO3	CCC1=CC(=C(C=C1OC)CCNCC2=CC=CC=C2OC)OC	PXDVGFGXPVCNAB-UHFFFAOYSA-N	No	4	329.199	0
130443213	UNII-OWV057OPZ3			C27H22F2N4O3	C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F	LTZZZXXIKHHTMO-UHFFFAOYSA-N	No	3.2	488.166	0
11960529	Veliparib	D09692		C13H16N4O	CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N	JNAHVYVRKWKWKQ-CYBMUJFWSA-N	No	0.5	244.132	0
7157	Allidochlor	C19043		C8H12ClNO	C=CCN(CC=C)C(=O)CCl	MDBGGTQNNUOQRC-UHFFFAOYSA-N	No	1.6	173.061	0
153994	Clevidipine	D08892		C21H23Cl2NO6	CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	KPBZROQVTHLCDU-UHFFFAOYSA-N	No	4.3	455.09	0
71245288	Selonsertib	D10988		C24H24FN7O	CC1=C(C=C(C(=C1)F)C(=O)NC2=CC=CC(=N2)C3=NN=CN3C(C)C)N4C=C(N=C4)C5CC5	YIDDLAAKOYYGJG-UHFFFAOYSA-N	No	2.7	445.203	0
71306906	POLYDEXTROSE			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-KNHCDGMMSA-N	No	-4.7	342.116	0
24860548	Tildipirosin	D10492		C41H71N3O8	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CCCCC3)C)C)CN4CCCCC4	HNDXPZPJZGTJLJ-UEJFNEDBSA-N	No	4.3	733.524	0
3825829	Mdivi-1			C15H10Cl2N2O2S	COC1=C(C=C(C(=C1)N2C(=O)C3=CC=CC=C3NC2=S)Cl)Cl	NZJKEVWTYMOYOR-UHFFFAOYSA-N	No	4	351.984	0
18924996	OSI-420			C21H22ClN3O4	COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCO.Cl	BUOXOWNQZVIETJ-UHFFFAOYSA-N	Yes	NA	415.13	0
16045730	UNII-EBL2O556JZ			C21H21N3O4	COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCO	MTLKTHNRZJKPRP-UHFFFAOYSA-N	No	2.8	379.153	0
3034044	Cefquinome			C23H24N6O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-]	YWKJNRNSJKEFMK-DYESRHJHSA-N	No	1.5	528.125	0
124093	Garenoxacin			C23H20F2N2O4	CC1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F	NJDRXTDGYFKORP-LLVKDONJSA-N	No	2.1	426.139	0
195814	Ranatachykinin A			C60H92N16O15S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CO)NC(=O)C4CCCN4C(=O)C(CCCCN)N	CBWGJMUZXSIZFG-CIRMSXBNSA-N	No	-4.5	1308.665	0
12658395	CLOVE OIL			C7H12ClN3O2	COC(=O)C(CC1=CN=CN1)N.Cl	VEEIFXWJNCAVEQ-FYZOBXCZSA-N	Yes	NA	205.062	0
9822750	(S)-Amlodipine			C20H25ClN2O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	HTIQEAQVCYTUBX-KRWDZBQOSA-N	No	3	408.145	0
10431792	DAF-FM			C21H14F2N2O5	CNC1=C(C2=C(C=C1)C3(C4=CC(=C(C=C4OC5=CC(=C(C=C53)F)O)O)F)OC2=O)N	DIJCILWNOLHJCG-UHFFFAOYSA-N	No	3.5	412.087	0
10482134	GLYCEROL PHENYLBUTYRATE	D10127		C33H38O6	C1=CC=C(C=C1)CCCC(=O)OCC(COC(=O)CCCC2=CC=CC=C2)OC(=O)CCCC3=CC=CC=C3	ZSDBFLMJVAGKOU-UHFFFAOYSA-N	No	6.7	530.267	0
102202634	Neanoside A			C47H76O18	CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(OC(C3O)OC4C(CC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)CO)O)O)O)O)O)O	WKAJXXFAFZENEL-CCIDAJMTSA-N	No	1.1	928.503	0
5311246	Ono-1301			C26H24N2O4	C1CC2=C(C=CC=C2OCC(=O)O)C(=C1)CCON=C(C3=CC=CC=C3)C4=CN=CC=C4	WBBLIRPKRKYMTD-UHFFFAOYSA-N	No	4.9	428.174	0
45934094	Avenoleic acid			C18H32O3	CCCC(CC=CCC=CCCCCCCCC(=O)O)O	MZQXAWAWDWCIKG-SPSBLGDNSA-N	No	5.1	296.235	0
6446027	13-OXO-ODE	C14765	HMDB0004668	C18H30O3	CCCCCC(=O)C=CC=CCCCCCCCC(=O)O	JHXAZBBVQSRKJR-BSZOFBHHSA-N	No	5.2	294.219	0
37467	2,4-Dibromo-5-(2,3-dibromo-4-hydroxyphenyl)phenol			C12H6Br4O2	C1=CC(=C(C(=C1C2=CC(=C(C=C2Br)Br)O)Br)Br)O	CMQUQOHNANGDOR-UHFFFAOYSA-N	No	5.6	501.706	0
124211	Skullcapflavone II	C10183		C19H18O8	COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)OC)OC)O	GMQFOKBGMKVUQZ-UHFFFAOYSA-N	No	2.9	374.1	0
6442454	Simumeramide			C34H65NO3	CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCC=CCCCCCCCCC)O	GMWIWVUTMCBDSP-ZNPGVSGMSA-N	No	11.9	535.496	0
107771	Pyronaridine		HMDB0042003	C29H32ClN5O2	COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NC4=CC(=C(C(=C4)CN5CCCC5)O)CN6CCCC6	DJUFPMUQJKWIJB-UHFFFAOYSA-N	No	5.3	517.224	0
6441913	Coniferyl ferulate	C17855		C20H20O6	COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O	PGLIMMMHQDNVRS-YZQQHVNFSA-N	No	3.6	356.126	0
1549095	CONIFERYL ALCOHOL	C00590	HMDB0012915	C10H12O3	COC1=C(C=CC(=C1)C=CCO)O	JMFRWRFFLBVWSI-NSCUHMNNSA-N	No	1.4	180.079	0
5321800	Bavachromene			C20H18O4	CC1(C=CC2=CC(=C(C=C2O1)O)C(=O)C=CC3=CC=C(C=C3)O)C	LYPURLGLYLCBSU-VMPITWQZSA-N	No	4.5	322.121	0
193350	2549-15-7			C17H21NO4	CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=C(C=C2)O)O)O	IBCZJCQDLOHBPI-UHFFFAOYSA-N	No	0.7	303.147	0
130731	Talotrexin			C27H27N9O6	C1=CC=C(C(=C1)C(=O)NCCCC(C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O	NYQPLPNEESYGNO-IBGZPJMESA-N	No	-0.6	573.208	0
73415770	UNII-E65RW73PHS			C33H41GdN3O14P	[H+].[H+].[H+].C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.[Gd+3]	ZSDLYSDDELEVDD-UFTMZEDQSA-K	Yes	NA	892.157	0
73049652	Gadofosveset trisodium			C33H38GdN3Na3O14P	C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.[Na+].[Na+].[Na+].[Gd+3]	XGOSYNSWSRUASG-UHFFFAOYSA-H	Yes	NA	958.103	0
3160572	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid			C12H15NO4	COC1=C(C=C2CNC(CC2=C1)C(=O)O)OC	BWYXEHBJIMGDEB-UHFFFAOYSA-N	No	-1.4	237.1	0
387447	Bortezomib	D03150	HMDB0014334	C19H25BN4O4	B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O	GXJABQQUPOEUTA-RDJZCZTQSA-N	No	NA	384.197	0
23988	Holmium			Ho	[Ho]	KJZYNXUDTRRSPN-UHFFFAOYSA-N	No	NA	164.93	0
7976	2-METHYLPYRAZINE		HMDB0033112	C5H6N2	CC1=NC=CN=C1	CAWHJQAVHZEVTJ-UHFFFAOYSA-N	No	0.2	94.053	0
23565547	methylerythritol			C5H12O4	COCC(C(CO)O)O	ZBSLONNAPOEUFH-UHNVWZDZSA-N	No	-1.8	136.074	0
5311037	Istradefylline	D04641		C20H24N4O4	CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)C=CC3=CC(=C(C=C3)OC)OC)C	IQVRBWUUXZMOPW-PKNBQFBNSA-N	No	2.5	384.18	0
9912913	Etimicin			C21H43N5O7	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CCC(O3)CN)N)N	NZGMVSJQULXLHF-RAKCNUBFSA-N	No	-4.2	477.316	0
175804	Ropivacaine hydrochloride			C17H27ClN2O	CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.Cl	NDNSIBYYUOEUSV-RSAXXLAASA-N	Yes	NA	310.181	0
7725	p-Tolualdehyde	C06758	HMDB0029638	C8H8O	CC1=CC=C(C=C1)C=O	FXLOVSHXALFLKQ-UHFFFAOYSA-N	No	2.1	120.058	0
54685147	GSK360A			C17H17FN2O5	C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C(=O)NCC(=O)O)O	TYHRZQVUPPODPT-UHFFFAOYSA-N	No	2.6	348.112	0
11815492	Ginsenoside Ro	C17543		C48H76O19	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C	NFZYDZXHKFHPGA-QQHDHSITSA-N	No	2.7	956.498	0
162406	Erythrulose			C4H8O4	C(C(C(=O)CO)O)O	UQPHVQVXLPRNCX-UHFFFAOYSA-N	No	-2	120.042	0
2762430	2503-44-8		HMDB0031132	C9H10O3	CC(=O)CC1=CC(=C(C=C1)O)O	JQXBETDGCMQLMK-UHFFFAOYSA-N	No	0.6	166.063	0
56668660	CHEMBL1814697			C160H215N73O82P14S	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(N)OC3CC(OC3COP(=O)(N)OC4CC(OC4COP(=O)(N)OC5CC(OC5COC(=O)CCCCC6C7C(CS6)NC(=O)N7)N8C=NC9=C8N=C(NC9=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OP(=O)(N)OCC1CC(C(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(N)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(N)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(N)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(N)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(N)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(N)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(N)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(N)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(N)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(N)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O	MOOGIHKPTRJVRV-ZHVXJWHRSA-N	No	-33.7	4937.098	0
10317383	5alpha-Hydroxytriptolide			C20H24O7	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5(CC7C4(C2O)O7)O)COC6=O)C	OKRSVUYYCJPECG-LFGMFVMYSA-N	No	-0.9	376.152	0
333793	NSC337783			C21H30O5	CC(C)C12C(O1)C3(CCC4C(C3=CC2=O)(CCCC4(C)C(=O)OC)C)O	ABKTWBMMVOBXFC-USNCVGSQSA-N	No	2.6	362.209	0
8362	Homosalate	D04450		C16H22O3	CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O	WSSJONWNBBTCMG-UHFFFAOYSA-N	No	5	262.157	0
6950245	4-(dimethylamino)benzoate			C9H10NO2-	CN(C)C1=CC=C(C=C1)C(=O)[O-]	YDIYEOMDOWUDTJ-UHFFFAOYSA-M	No	2.4	164.071	-1
9926832	Mavoglurant			C19H23NO3	CC1=CC=CC(=C1)C#CC2(CCCC3C2CCN3C(=O)OC)O	ZFPZEYHRWGMJCV-ZHALLVOQSA-N	No	2.9	313.168	0
129850684	calcium oxalate calcium			C4Ca2O8	C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Ca+2].[Ca+2]	ZDPXQHOIMJIDFG-UHFFFAOYSA-J	Yes	NA	255.884	0
53914656	meso-2,3-Di(acetylthio)succinic acid			C8H10O6S2	CC(=O)SC(C(C(=O)O)SC(=O)C)C(=O)O	IGEPXHZQIGLLRI-OLQVQODUSA-N	No	0.3	265.992	0
129718087	di(benzoylthio)succinic acid			C18H14O6S2	C1=CC=C(C=C1)C(=O)SC(C(C(=O)O)SC(=O)C2=CC=CC=C2)C(=O)O	LSXZMFFBXLLLJY-UHFFFAOYSA-N	No	3.7	390.023	0
122130357	Fluorescent Brightener 113			C40H42N12Na2O10S2	CCON(C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)N(OCC)OCC)S(=O)(=O)[O-])S(=O)(=O)[O-])NC6=CC=CC=C6)OCC.[Na+].[Na+]	JUBLHYOQMVXSEM-YSRXXYTISA-L	Yes	NA	960.238	0
57349613	STILBENE DISULFONIC ACID			C14H12O6S2	C1=CC=C(C=C1)C=CC2=C(C(=CC=C2)S(=O)(=O)O)S(=O)(=O)O	ZTGKHKPZSMMHNM-UHFFFAOYSA-N	No	1.7	340.008	0
125253	Val-glu-pro-ile-pro-tyr			C35H52N6O10	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C3CCCN3C(=O)C(CCC(=O)O)NC(=O)C(C(C)C)N	ZQOILFFBJUNGRA-NMVUUJPQSA-N	No	-0.6	716.374	0
128287	H-Gly-Leu-Phe-OH			C17H25N3O4	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)CN	TVUWMSBGMVAHSJ-KBPBESRZSA-N	No	-2.1	335.185	0
174085	Pro-phe-arg-mca			C30H37N7O5	CC1=CC(=O)OC2=C1C=CC(=C2)NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4	URNKXHHGSVKUKV-HJOGWXRNSA-N	No	1.6	575.286	0
130171	2-AIPA			C8H15IN2O3	C(CCNC(=O)CI)CC(C(=O)O)N	PEVDSQTZJOGTKZ-LURJTMIESA-N	No	-2.1	314.013	0
3236	eperisone	D07898		C17H25NO	CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2	SQUNAWUMZGQQJD-UHFFFAOYSA-N	No	3.8	259.194	0
20313	Amitriptylinoxide	D07449		C20H23NO	C[N+](C)(CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31)[O-]	ZPMKQFOGINQDAM-UHFFFAOYSA-N	No	4.5	293.178	0
160755	Desmethylnortriptyline		HMDB0060531	C18H19N	C1CC2=CC=CC=C2C(=CCCN)C3=CC=CC=C31	PTQFRALDEONNOA-UHFFFAOYSA-N	No	4.1	249.152	0
107121	Tranylcypromine sulfate			C18H24N2O4S	C1C(C1N)C2=CC=CC=C2.C1C(C1N)C2=CC=CC=C2.OS(=O)(=O)O	BKPRVQDIOGQWTG-UHFFFAOYSA-N	Yes	NA	364.146	0
26070	(1S,2R)-2-phenylcyclopropanamine			C9H11N	C1C(C1N)C2=CC=CC=C2	AELCINSCMGFISI-BDAKNGLRSA-N	No	1.5	133.089	0
19493	tranylcypromine			C9H11N	C1C(C1N)C2=CC=CC=C2	AELCINSCMGFISI-DTWKUNHWSA-N	No	1.5	133.089	0
96048	NBTGR			C17H18N6O6S	C1=CC(=CC=C1CSC2=NC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)N)[N+](=O)[O-]	BRSNNJIJEZWSBU-XNIJJKJLSA-N	No	1.1	434.101	0
193504	2-methylbutane-1,4-diamine			C5H14N2	CC(CCN)CN	GGQJPAQXCYUEKB-UHFFFAOYSA-N	No	-0.5	102.116	0
54035341	56971-72-3			C24H46O4	CCCCCCCCC1CC1CCCCCCCC(=O)OCCOCCOC	LINQKXSEKAWBOU-XZOQPEGZSA-N	No	8	398.34	0
445888	CMP-KDO	C04121		C17H26N3O15P	C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O	YWWJKULNWGRYAS-UOVSKDHASA-N	No	-6.1	543.11	0
3035904	106174-48-5			C8H15NO6	C1C(C(C(OC1C(=O)O)C(CN)O)O)O	JOMLPRUJCYAJKS-XUUWZHRGSA-N	No	-4.6	221.09	0
119228	10149-14-1	C01187		C8H14O8	C(C(C(C(C(CO)O)O)O)O)C(=O)C(=O)O	KYQCXUMVJGMDNG-SHUUEZRQSA-N	No	-3.6	238.069	0
15913	Phenyltrimethylammonium hydroxide			C9H15NO	C[N+](C)(C)C1=CC=CC=C1.[OH-]	HADKRTWCOYPCPH-UHFFFAOYSA-M	Yes	NA	153.115	0
5281881	Flupentixol	"C11191;D01044"		C23H25F3N2OS	C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	NJMYODHXAKYRHW-DVZOWYKESA-N	No	4.5	434.164	0
24847759	Quadazocine mesylate [USAN]			C26H41NO5S	CC12CCN(C(C1(C)CCC(=O)CCC3CCCC3)CC4=C2C=C(C=C4)O)C.CS(=O)(=O)O	OKLHDYDHKBFXCK-HIYIHDMKSA-N	Yes	NA	479.271	0
16132914	86073-88-3			C60H73N15O13	CC(C)CC(C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	NMJREATYWWNIKX-UHFFFAOYSA-N	No	0.5	1211.551	0
7915	ISOPROPYL ACETATE		HMDB0031241	C5H10O2	CC(C)OC(=O)C	JMMWKPVZQRWMSS-UHFFFAOYSA-N	No	0.9	102.068	0
5052	Brinderdin			C33H40N2O9	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	QEVHRUUCFGRFIF-UHFFFAOYSA-N	No	4	608.273	0
657302	PHENYTOIN SODIUM			C15H11N2NaO2	C1=CC=C(C=C1)C2(C(=O)[N-]C(=O)N2)C3=CC=CC=C3.[Na+]	FJPYVLNWWICYDW-UHFFFAOYSA-M	Yes	NA	274.072	0
24864	MERCURIC NITRATE			HgN2O6	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Hg+2]	ORMNPSYMZOGSSV-UHFFFAOYSA-N	Yes	NA	325.946	0
6574	1,1,2-TRICHLOROETHANE	C19536		C2H3Cl3	C(C(Cl)Cl)Cl	UBOXGVDOUJQMTN-UHFFFAOYSA-N	No	1.9	131.93	0
129628895	Sorbital			C7H14O7	C(C(C(C(C(C(C=O)O)O)O)O)O)O	YPZMPEPLWKRVLD-KTFQFBOVSA-N	No	-3.6	210.074	0
443935	epitiostanol	"C12694;D01265"		C19H30OS	CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C	OBMLHUPNRURLOK-XGRAFVIBSA-N	No	5	306.202	0
138539	Cyclopentyl methyl ether			C6H12O	COC1CCCC1	SKTCDJAMAYNROS-UHFFFAOYSA-N	No	1.3	100.089	0
6440944	1,2-Linoleoylphosphatidylcholine			C44H80NO8P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	FVXDQWZBHIXIEJ-ZPPAUJSGSA-N	No	12.4	781.562	0
6433951	MORANTEL TARTRATE	D05076		C16H22N2O6S	CC1=C(SC=C1)C=CC2=NCCCN2C.C(C(C(=O)O)O)(C(=O)O)O	GGXQONWGCAQGNA-UUSVNAAPSA-N	Yes	NA	370.12	0
441129	Meropenem trihydrate	D02222		C17H31N3O8S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O.O.O.O	CTUAQTBUVLKNDJ-OBZXMJSBSA-N	Yes	NA	437.183	0
5491294	Cepimax			C19H26Cl2N6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl.[Cl-]	XQQAUWFZBOTKFQ-MHRNPJSASA-N	Yes	NA	552.078	0
213578	FC 150			C17H17NO3	COC1=C(C(=CC(=C1)CC=C)C(=O)NC2=CC=CC=C2)O	ZBGNMGJSBKYDDP-UHFFFAOYSA-N	No	4	283.121	0
20056431	Milbemycin oxime			C63H88N2O14	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C.CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)OC1C	CKVMAPHTVCTEMM-ALPQRHTBSA-N	Yes	NA	1096.624	0
16752	DEXAMETHASONE ISONICOTINATE	D07797		C28H32FNO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC=NC=C5)O)C)O)F)C	BQTXJHAJMDGOFI-NJLPOHDGSA-N	No	3.4	497.221	0
5283123	N-acetyl-LTE4			C25H39NO6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C	BGGYAYMMFYBWEX-HXDOPMNESA-N	No	4.6	481.25	0
132791	FIAZP			C8H9FIN3O4	C1C(C(C(C(O1)N2C=CN=C2[N+](=O)[O-])F)O)I	VXOBQWXRNFDBEO-FTFTVQOISA-N	No	0.7	356.962	0
7430	2,6-DICHLORO-4-NITROANILINE	C11000		C6H4Cl2N2O2	C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]	BIXZHMJUSMUDOQ-UHFFFAOYSA-N	No	2.9	205.965	0
8536	Menadione bisulfite			C11H10O5S	CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O	WIXFIQKTHUVFDI-UHFFFAOYSA-N	No	0.9	254.025	0
5460480	Astatine			At2	[At][At]	BSXAZQBJJWCDAY-UHFFFAOYSA-N	No	NA	419.974	0
4098	methapyrilene	C11114		C14H19N3S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2	HNJJXZKZRAWDPF-UHFFFAOYSA-N	No	2.6	261.13	0
6046	N-NITROSOMORPHOLINE	C19283		C4H8N2O2	C1COCCN1N=O	ZKXDGKXYMTYWTB-UHFFFAOYSA-N	No	-0.4	116.059	0
126253	ChAG			C17H22N2O2	C1CCC(CC1)C2(CCC(=O)NC2=O)C3=CC=C(C=C3)N	NTKWRAAWKFNECW-UHFFFAOYSA-N	No	2.9	286.168	0
129631314	nadh lactate			C24H33N7O17P2	CC(C(=O)OC1(C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O	HFCFKJUHMJJJSH-XCVUONGRSA-N	No	-6.2	753.141	0
81732	7300-59-6			C11H13N3O5	C1=CC(=CC=C1NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]	WMZTYIRRBCGARG-VIFPVBQESA-N	No	-2.4	267.086	0
4472	Nialamide	D07337		C16H18N4O2	C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2	NOIIUHRQUVNIDD-UHFFFAOYSA-N	No	0.9	298.143	0
55390	PIRMAGREL	D05502		C13H16N2O2	C1=CC2=CN=CN2C(=C1)CCCCCC(=O)O	LIFOFTJHFFTNRV-UHFFFAOYSA-N	No	2.9	232.121	0
6896	2,6-Dimethylaniline	C11004	HMDB0060677	C8H11N	CC1=C(C(=CC=C1)C)N	UFFBMTHBGFGIHF-UHFFFAOYSA-N	No	1.8	121.089	0
152867	Hexuronic acid		HMDB0062783	C6H10O7	C(=O)C(C(C(C(C(=O)O)O)O)O)O	IAJILQKETJEXLJ-UHFFFAOYSA-N	No	-2.6	194.043	0
2734086	Metarene			C29H50O3	CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C	LTVDFSLWFKLJDQ-IEOSBIPESA-N	No	8.8	446.376	0
68897	Leurubicin			C33H40N2O12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)C(CC(C)C)N)O	HROXIDVVXKDCBD-ZUWKMVCBSA-N	No	2.3	656.258	0
8934	TETRAPHENYLBORATE			C24H20B-	[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	SVHQOIWIRUVWII-UHFFFAOYSA-N	No	NA	319.166	-1
6328237	Copper triethanolamine			C6H15CuNO3+	C(CO)N(CCO)CCO.[Cu+]	XEFBERIFHPNXFP-UHFFFAOYSA-N	Yes	NA	212.035	1
10370341	D-Val-Leu-Lys PNA 2HC1			C23H38N6O5	CC(C)CC(C(=O)NC(CCCCN)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(C(C)C)N	CAJXYXPLLJDEOB-SLFFLAALSA-N	No	2	478.29	0
2564	carbinoxamine	"C06871;D07617"	HMDB0014886	C16H19ClN2O	CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	OJFSXZCBGQGRNV-UHFFFAOYSA-N	No	2.9	290.119	0
189562	d-nebivolol			C22H25F2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O	KOHIRBRYDXPAMZ-YHBROIRLSA-N	No	3	405.175	0
87147887	piperazinyl benzopyranone			C13H14N2O2	C1CN(CCN1)C2=CC3=CC=CC=C3OC2=O	MNEKGUAORHLIBU-UHFFFAOYSA-N	No	1.6	230.106	0
249921	24764-66-7			C13H12O2	CC(=O)C1=CC=C(C2=CC=CC=C21)OC	RSBOFKOICCVYNF-UHFFFAOYSA-N	No	2.8	200.084	0
8012	1-Butanethiol		HMDB0031322	C4H10S	CCCCS	WQAQPCDUOCURKW-UHFFFAOYSA-N	No	2.3	90.05	0
23668825	ETHACRYNATE SODIUM	D04079		C13H11Cl2NaO4	CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)[O-])Cl)Cl.[Na+]	CWCSCNSKBSCYCS-UHFFFAOYSA-M	Yes	NA	323.993	0
3033819	AZITHROMYCIN DIHYDRATE			C38H76N2O14	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.O.O	SRMPHJKQVUDLQE-KUJJYQHYSA-N	Yes	NA	784.53	0
126255	Glutathione maleimide			C14H17N3O8S	C1=CC(=O)N(C1=O)C(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O	RLINWINCQATEGU-YUMQZZPRSA-N	No	-2	387.074	0
9380	1,2-DIMETHYLHYDRAZINE DIHYDROCHLORIDE			C2H10Cl2N2	CNNC.Cl.Cl	WLDRFJDGKMTPPV-UHFFFAOYSA-N	Yes	NA	132.022	0
14978	sangivamycin			C12H15N5O5	C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C(=O)N	OBZJZDHRXBKKTJ-JTFADIMSSA-N	No	-2.5	309.107	0
70091514	isopropyladenosine			C13H19N5O4	CC(C)C1(C(C(C(O1)CO)O)O)N2C=NC3=C2N=CN=C3N	PUZXARFHDOUUBJ-QYVSTXNMSA-N	No	-0.8	309.144	0
601234	3-(Dibutylamino)phenol			C14H23NO	CCCCN(CCCC)C1=CC(=CC=C1)O	KHSTZMGCKHBFJX-UHFFFAOYSA-N	No	4.1	221.178	0
41322	55097-80-8	C14853	HMDB0062470	C20H14O3	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2	DQEPMTIXHXSFOR-UHFFFAOYSA-N	No	2.9	302.094	0
64148	Tetramine			C4H8N4O4S2	C1N2CN3CN(S2(=O)=O)CN1S3(=O)=O	AGGKEGLBGGJEBZ-UHFFFAOYSA-N	No	-1.7	239.999	0
129668085	tetramine dihydrochloride			C5H18Cl2N4	C(C(CN)(CN)CN)N.Cl.Cl	DXODKPFIMNYGLP-UHFFFAOYSA-N	Yes	NA	204.091	0
9925873	Norcodeine	C16576	HMDB0060657	C17H19NO3	COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(C=C5)O)C=C1	HKOIXWVRNLGFOR-KOFBORESSA-N	No	0.7	285.136	0
20843235	aminocarboxymuconate semialdehyde			C7H5NO5-2	C(=CC(=C(C(=O)[O-])N)C(=O)[O-])C=O	KACPVQQHDVBVFC-PMRVSPHWSA-L	No	0.8	183.017	-2
108004	(239)Pu Citrate			C12H12O14Pu-4	C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[Pu]	VMCPNGDDOMAWHB-UHFFFAOYSA-J	Yes	NA	624.087	-4
15920253	62852-54-4			H4O4Pu-4	[OH-].[OH-].[OH-].[OH-].[Pu]	UHJPZQPWZLZZGS-UHFFFAOYSA-J	Yes	NA	312.075	-4
23666345	sodium taurocholate			C26H44NNaO7S	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	JAJWGJBVLPIOOH-IZYKLYLVSA-M	Yes	NA	537.274	0
5487171	AB 47			C17H31N3O5	CC(C(=O)N1CCCC1C(=O)O)NC(CCCCCCCN)C(=O)O	BVFMABDUHNUCMQ-IHRRRGAJSA-N	No	-3.8	357.226	0
135465069	Acid red 88			C20H13N2NaO4S	C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)[O-])O.[Na+]	LGZQSRCLLIPAEE-UHFFFAOYSA-M	Yes	NA	400.049	0
3085257	Senkyunolide	C17853		C12H16O2	CCCCC1C2=C(C=CCC2)C(=O)O1	ZPIKVDODKLJKIN-NSHDSACASA-N	No	2.7	192.115	0
3025856	senkyunolide I			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-UHFFFAOYSA-N	No	0.5	224.105	0
173843	Senkyunolide A			C12H16O2	CCCCC1C2=C(C=CCC2)C(=O)O1	ZPIKVDODKLJKIN-UHFFFAOYSA-N	No	2.7	192.115	0
5319022	Ligustilide	C16987		C12H14O2	CCCC=C1C2=C(C=CCC2)C(=O)O1	IQVQXVFMNOFTMU-FLIBITNWSA-N	No	2.7	190.099	0
642376	Butylidenephthalide	C16924		C12H12O2	CCCC=C1C2=CC=CC=C2C(=O)O1	WMBOCUXXNSOQHM-FLIBITNWSA-N	No	3.2	188.084	0
23677630	2832-45-3			C6H13NaO3S	CCCCCCS(=O)(=O)[O-].[Na+]	QWSZRRAAFHGKCH-UHFFFAOYSA-M	Yes	NA	188.048	0
119153	Palonidipine hydrochloride			C29H35ClFN3O6	CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN(C)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])F)C(=O)OC.Cl	OQHXRVQARZHYGQ-UHFFFAOYSA-N	Yes	NA	575.22	0
188327	Protohemochrome			C44H42FeN6O4	[H+].[H+].CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)[O-])CCC(=O)[O-].C1=CC=NC=C1.C1=CC=NC=C1.[Fe+2]	OHYSXOGLNDQNRD-UHFFFAOYSA-L	Yes	NA	774.262	0
101592321	Tetranor-(+)-S-145			C16H21NO4S	C1CC2CC1C(C2NS(=O)(=O)C3=CC=CC=C3)CCC(=O)O	DYXPIXIKDXPQPD-DSPQJCBJSA-N	No	2.4	323.119	0
101639551	Bisnor-(+)-S-145			C18H24NO4P	C1CC2CC1C(C2N[P+](C3=CC=CC=C3)(O)[O-])CC=CCC(=O)O	GQHYNFATEMQPAZ-FWBUXLORSA-N	No	0	349.144	0
191109	1-Oxoisoindole			C8H5NO	C1=CC=C2C(=C1)C=NC2=O	XTBAPWCYTNCZTO-UHFFFAOYSA-N	No	1	131.037	0
9225	1,2-BENZISOTHIAZOLE			C7H5NS	C1=CC=C2C(=C1)C=NS2	CSNIZNHTOVFARY-UHFFFAOYSA-N	No	2.3	135.014	0
127323	Adn-138			C13H9ClN2O4	C1COC2=C3N1C(=O)C4(C3=CC(=C2)Cl)CC(=O)NC4=O	WSLOHMLGIVSUPR-UHFFFAOYSA-N	No	0.2	292.025	0
94937	6-Fluoro-DL-tryptophan			C11H11FN2O2	C1=CC2=C(C=C1F)NC=C2CC(C(=O)O)N	YMEXGEAJNZRQEH-UHFFFAOYSA-N	No	-0.8	222.08	0
5702062	Guanabenz acetate	D00605		C10H12Cl2N4O2	CC(=O)O.C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl	MCSPBPXATWBACD-GAYQJXMFSA-N	Yes	NA	290.034	0
156076	7-(2-Bis(2-hydroxyethyl)aminoethyl)theophylline			C13H21N5O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(CCO)CCO	KRBHNUALJIYPDN-UHFFFAOYSA-N	No	-1.8	311.159	0
164934	GT-12			C28H48Br2N4O2	CCN(CC)C(=O)C1CCCN(C1)CC2=CC=C(C=C2)CN3CCCC(C3)C(=O)N(CC)CC.Br.Br	OJASMMNWWIJWFK-UHFFFAOYSA-N	Yes	NA	632.212	0
3086275	Bpat-117			C36H70I2N4O2	CCCCCCCCCCN1CCCC(C1)C(=O)N2CCN(CC2)C(=O)C3CCCN(C3)CCCCCCCCCC.I.I	XUKZMQHJTHPDSD-UHFFFAOYSA-N	Yes	NA	844.359	0
146249	Bpat-143			C28H52N4O2	CCCCCCN1CCCC(C1)C(=O)N2CCN(CC2)C(=O)C3CCCN(C3)CCCCCC	PENPGXZRBZXSOX-UHFFFAOYSA-N	No	4.7	476.409	0
43531667	nipecotoylpiperazine			C10H19N3O	C1CC(CNC1)C(=O)N2CCNCC2	BPHGLJZWQDSQAP-UHFFFAOYSA-N	No	-0.9	197.153	0
97389	2,4-Oxazolidinedione			C3H3NO3	C1C(=O)NC(=O)O1	COWNFYYYZFRNOY-UHFFFAOYSA-N	No	-0.5	101.011	0
16044787	Inositol-1,4,5-triphosphate			C6H9O15P3-6	C1(C(C(C(C(C1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O	MMWCIQZXVOZEGG-GTTIYYRPSA-H	No	-7.5	413.915	-6
129630296	dichlorofluorescin			C20H12Cl2O5	C1=CC=C(C(=C1)C2C3=C(C=C(C=C3)O)OC4=CC(=C(C(=C24)Cl)Cl)O)C(=O)O	SWWKTFQCNFDMIM-UHFFFAOYSA-N	No	5	402.006	0
11807	2-Amino-2-methyl-1-propanol			C4H11NO	CC(C)(CO)N	CBTVGIZVANVGBH-UHFFFAOYSA-N	No	-0.8	89.084	0
158945	86408-44-8			C19H22N2O3S	CNCCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC	HNXJRKQNTGIDDU-MSOLQXFVSA-N	No	2	358.135	0
101641645	Deacetyldiltiazem N-oxide			C20H26N2O3S	C[N+](C)(CCN1CC(C(SC2=CC=CC=C21)C3=CC=C(C=C3)OC)O)[O-]	XYBIWISUVNGPSO-UHFFFAOYSA-N	No	2.7	374.166	0
218445	5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one			C19H22N2O3S	CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)O	QYKYTLTVPBXRNC-UHFFFAOYSA-N	No	2.2	358.135	0
10472681	UNII-2JQ1D3G54H			C18H20N2O3S	CNCCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)O	ZTRZZXJIQHVVGS-SJORKVTESA-N	No	1.7	344.119	0
4107	methocarbamol	D00402	HMDB0014567	C11H15NO5	COC1=CC=CC=C1OCC(COC(=O)N)O	GNXFOGHNGIVQEH-UHFFFAOYSA-N	No	0.6	241.095	0
11766461	xenopsin			C47H73N13O10	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C4CCC(=O)N4	VVZLRNZUCNGJQY-KITDWFFGSA-N	No	-2	979.56	0
16131039	xenin			C139H224N38O32S	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CCSC)N	IDHVLSACPFUBDY-QCDLPZBNSA-N	No	-6	2970.682	0
108007	Cobalt protoporphyrin IX			C34H32CoN4O4	[H+].[H+].CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)[O-])CCC(=O)[O-])C)C(=C3C)C=C)C=C.[Co+2]	AQTFKGDWFRRIHR-UHFFFAOYSA-L	Yes	NA	619.176	0
89105	Tretazicar			C9H8N4O5	C1CN1C2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]	WOCXQMCIOTUMJV-UHFFFAOYSA-N	No	0	252.049	0
161233	nicotinic acid riboside			C11H13NO6	C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)[O-]	PUEDDPCUCPRQNY-ZYUZMQFOSA-N	No	-0.5	255.074	0
10020898	SCHEMBL670391			C19H28O6	CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCC(=O)O	QFHSYPPEQOEFRI-UHFFFAOYSA-N	No	4.1	352.189	0
3081701	122107-16-8			C11H16O5	CC(=C)COCCOC.C1=CC(=O)OC1=O	JMLSGMXLRMOTJH-UHFFFAOYSA-N	Yes	NA	228.1	0
131567	N-ethyl-2-(4-fluorophenyl)-1,3-benzoxazol-5-amine			C15H13FN2O	CCNC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)F	AWAAHDPOYMRMOQ-UHFFFAOYSA-N	No	3.9	256.101	0
75771	1-Hydroxybenzotriazole			C6H5N3O	C1=CC=C2C(=C1)N=NN2O	ASOKPJOREAFHNY-UHFFFAOYSA-N	No	1.2	135.043	0
6435335	Flupirtine maleate	D04226		C19H21FN4O6	CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=CC(=O)O)C(=O)O	DPYIXBFZUMCMJM-BTJKTKAUSA-N	Yes	NA	420.145	0
6918030	VAPIPROST			C30H39NO4	C1CCN(CC1)C2C(CC(C2CCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O	GQGRDYWMOPRROR-XUSMOFMBSA-N	No	2.8	477.288	0
6918029	VAPIPROST HYDROCHLORIDE	D06280		C30H40ClNO4	C1CCN(CC1)C2C(CC(C2CCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O.Cl	ZYOBZRTZRQKKNC-UGNABIHOSA-N	Yes	NA	513.265	0
3035578	BM 12.1179			C10H19N3O4	CC(C)(C(=O)NC1CCC(CC1)O[N+](=O)[O-])N	QNBHZXFGRLNYRY-UHFFFAOYSA-N	No	0.8	245.138	0
126307	4,4'-Dihydroxyantipyrine			C11H12N2O3	CC1=C(C(=O)N(N1C)C2=CC=C(C=C2)O)O	ZXTYDPBZSLDXIN-UHFFFAOYSA-N	No	0.1	220.085	0
126920	Awd-26-06			C19H21Cl2N3O4	C1=CC=C2C(=C1)C(=O)NC3=C(N2C(=O)CN(CCO)CCO)C=CC(=C3)Cl.Cl	DXYNEHKAZOGTFN-UHFFFAOYSA-N	Yes	NA	425.091	0
104823	Urea, (nitrosomethyl)-			C2H5N3O2	C(NC(=O)N)N=O	RHGYANGWZZFRIJ-UHFFFAOYSA-N	No	-1.6	103.038	0
9952420	NE 100 hydrochloride			C23H34ClNO2	CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2.Cl	ZHGMDXSHODHWHV-UHFFFAOYSA-N	Yes	NA	391.228	0
57062	CRISNATOL			C23H23NO2	CC(CO)(CO)NCC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C41	SBRXTSOCZITGQG-UHFFFAOYSA-N	No	3.9	345.173	0
3671	ibudilast	D01385	HMDB0015614	C14H18N2O	CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C	ZJVFLBOZORBYFE-UHFFFAOYSA-N	No	3	230.142	0
129711894	N-nitrosomethylthioproline			C5H8N2O3S	C1C(N(CS1)CN=O)C(=O)O	GDOGYEGISJERAV-BYPYZUCNSA-N	No	-2.4	176.026	0
92819	Cholesterol Linoleate			C45H76O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	NAACPBBQTFFYQB-XNTGVSEISA-N	No	15.9	648.585	0
3034048	Zofenoprilat	C21576		C15H19NO3S2	CC(CS)C(=O)N1CC(CC1C(=O)O)SC2=CC=CC=C2	UQWLOWFDKAFKAP-WXHSDQCUSA-N	No	2.6	325.081	0
667528	(R)-Etodolac			C17H21NO3	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O	NNYBQONXHNTVIJ-QGZVFWFLSA-N	No	2.8	287.152	0
129716747	phosphocreatine lactate			C7H14N3O8P	CC(C(=O)OOC(=O)CN(C)C(=NP(=O)(O)O)N)O	WORFGIDBKYRPEB-UHFFFAOYSA-N	No	-2.4	299.052	0
108044	Sri 63-441			C36H59N2O7P	CCCCCCCCCCCCCCCCCCNC(=O)OCC1CCC(O1)COP(=O)([O-])OCC[N+]2=CC=CC3=CC=CC=C32	OLDMQSKCCHULOB-SZAHLOSFSA-N	No	10	662.406	0
5706758	Trimethylammonium-diphenylhexatriene			C21H24N+	C[N+](C)(C)C1=CC=C(C=C1)C=CC=CC=CC2=CC=CC=C2	RHDOPAJODJADMB-NDYXBGDESA-N	No	5.4	290.191	1
179547	Dialuric acid			C4H4N2O4	C1(C(=O)NC(=O)NC1=O)O	BVEWMNTVZPFPQI-UHFFFAOYSA-N	No	-1.8	144.017	0
135410906	LOXORIBINE	D04787		C13H17N5O6	C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O	VDCRFBBZFHHYGT-IOSLPCCCSA-N	No	-2.7	339.118	0
9584	2-FLUOROANILINE	C11010		C6H6FN	C1=CC=C(C(=C1)N)F	FTZQXOJYPFINKJ-UHFFFAOYSA-N	No	1.3	111.048	0
7240	2-CHLOROANILINE			C6H6ClN	C1=CC=C(C(=C1)N)Cl	AKCRQHGQIJBRMN-UHFFFAOYSA-N	No	1.9	127.019	0
11992	2-BROMOANILINE			C6H6BrN	C1=CC=C(C(=C1)N)Br	AOPBDRUWRLBSDB-UHFFFAOYSA-N	No	2.1	170.968	0
11995	2-IODOANILINE			C6H6IN	C1=CC=C(C(=C1)N)I	UBPDKIDWEADHPP-UHFFFAOYSA-N	No	2.3	218.954	0
88776944	linoleoyl methionine			C23H41NO3S	CCCCCC=CCC=CCCCCCCCC(=O)NC(CCSC)C(=O)O	CWHQRHLVBQMEQP-XBDLETADSA-N	No	7	411.281	0
9851630	Calcium linoleate	D01928		C36H62CaO4	CCCCCC=CCC=CCCCCCCCC(=O)[O-].CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Ca+2]	ROZZMLUWBPPEMU-GRVYQHKQSA-L	Yes	NA	598.427	0
518753	BERYLLIUM HYDROXIDE			BeH2O2	[Be+2].[OH-].[OH-]	WPJWIROQQFWMMK-UHFFFAOYSA-L	Yes	NA	43.018	0
6336852	Aluminum, compd. with titanium (3:1)			Al3Ti	[Al].[Al].[Al].[Ti]	OQPDWFJSZHWILH-UHFFFAOYSA-N	Yes	NA	128.893	0
134824972	Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Leu-Glu-Glu-Ser			C81H119N21O23	CCC(C)C(C(=O)NC(CC1=CNC=N1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CNC=N4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	KRZCHLONNDJNOF-AMNIFMIFSA-N	No	-2.8	1753.879	0
194222	GAHPh			C38H48Na2O7	CC1(C2CCC3(C(C2(CCC1OC(=O)C4=CC=CC=C4C(=O)[O-])C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)C(=O)[O-])C)C)C)C.[Na+].[Na+]	INOXKZRJJCCHEM-AONLVFIFSA-L	Yes	NA	662.32	0
65034	Cocethyline			C18H23NO4	CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3	NMPOSNRHZIWLLL-SSHXOBKSSA-N	No	2.7	317.163	0
6439414	PD-136450			C35H40N4O6	CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)C=CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6	REMAMJQTIPBFTH-MYJPUEAFSA-N	No	4.6	612.295	0
1101	1,3,4,5,6-pentahydroxyhexan-2-one			C6H12O6	C(C(C(C(C(=O)CO)O)O)O)O	BJHIKXHVCXFQLS-UHFFFAOYSA-N	No	-3.2	180.063	0
101450	Benzyl selenocyanate			C8H7NSe	C1=CC=C(C=C1)C[Se]C#N	WSKWDMOVMQKKQI-UHFFFAOYSA-N	No	NA	196.974	0
76961	Selenocyanate			CNSe-	C(#N)[Se-]	CRDYSYOERSZTHZ-UHFFFAOYSA-M	No	NA	105.92	-1
5708	p-XSC			C10H8N2Se2	C1=CC(=CC=C1C[Se]C#N)C[Se]C#N	QFTBWTJGZHUOAW-UHFFFAOYSA-N	No	NA	315.902	0
10657292	CHEBI:51857			C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	DUGOZIWVEXMGBE-STQMWFEESA-N	No	0.2	233.142	0
78971	303-43-5			C45H78O2	CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	RJECHNNFRHZQKU-UHFFFAOYSA-N	No	16.6	650.6	0
14940	Manganosite			MnO	O=[Mn]	VASIZKWUTCETSD-UHFFFAOYSA-N	No	NA	70.933	0
657349	Pilocarpine nitrate	D05478		C11H17N3O5	CCC1C(COC1=O)CC2=CN=CN2C.[N+](=O)(O)[O-]	PRZXEPJJHQYOGF-GNAZCLTHSA-N	Yes	NA	271.117	0
73668527	cyanohydroxybutene			C5H7NO	CCC=C(C#N)O	WJTPWAHVZOSBBG-UHFFFAOYSA-N	No	1.1	97.053	0
129633825	ferretin			C3H4Fe	[CH2-]C=[CH-].[Fe+2]	NGHBTQRVQOXZOV-UHFFFAOYSA-N	Yes	NA	95.966	0
70744	1-Methylcyclohexanecarboxylic acid			C8H14O2	CC1(CCCCC1)C(=O)O	REHQLKUNRPCYEW-UHFFFAOYSA-N	No	2.2	142.099	0
163781	Cholecystokinin-9			C55H74N14O17S3	CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)N	AOVFOMQIRNOPOR-LVHVEONVSA-N	No	-4.1	1298.452	0
164578	328-90-5		HMDB0060715	C8H5F3O3	C1=CC(=C(C=C1C(F)(F)F)O)C(=O)O	XMLFPUBZFSJWCN-UHFFFAOYSA-N	No	3.5	206.019	0
65779	Glisentide	D02428		C22H27N3O5S	COC1=CC=CC=C1C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCC3	NSJYMFYVNWVGON-UHFFFAOYSA-N	No	3.5	445.167	0
93550	Hexamethonium chloride			C12H30Cl2N2	C[N+](C)(C)CCCCCC[N+](C)(C)C.[Cl-].[Cl-]	PYIHTIJNCRKDBV-UHFFFAOYSA-L	Yes	NA	272.179	0
62449	3-Chloropropyltrimethoxysilane			C6H15ClO3Si	CO[Si](CCCCl)(OC)OC	OXYZDRAJMHGSMW-UHFFFAOYSA-N	No	NA	198.048	0
15488999	97281-52-2			C45H87O13P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC	FQZQXPXKJFOAGE-KAEDGTSCSA-N	No	12.4	866.588	0
133681	81425-71-0			C49H85N2O10PS	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C)OC(=O)CCCCCCCCCCCCCCC	QEYOOCBITXGEAT-VZUYHUTRSA-N	No	15.5	924.566	0
1726	(4-aminobutyl)phosphonic acid			C4H12NO3P	C(CCP(=O)(O)O)CN	IDPXFPYGZRMMKZ-UHFFFAOYSA-N	No	-4.1	153.055	0
5485201	Naltrexone hydrochloride	D02095		C20H24ClNO4	C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O.Cl	RHBRMCOKKKZVRY-ITLPAZOVSA-N	Yes	NA	377.139	0
182265	Kutkoside			C23H28O13	COC1=C(C=CC(=C1)C(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O)O	JANLDILJJLTVDB-UHFFFAOYSA-N	No	-1.4	512.153	0
47641	Naftifine	"C08071;D08245"		C21H21N	CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32	OZGNYLLQHRPOBR-DHZHZOJOSA-N	No	5.1	287.167	0
5567	Trifluperidol	D02625		C22H23F4NO2	C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F	GPMXUUPHFNMNDH-UHFFFAOYSA-N	No	3.5	409.166	0
32593	LENPERONE	D02668		C22H23F2NO2	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCC(=O)C3=CC=C(C=C3)F	WCIBOXFOUGQLFC-UHFFFAOYSA-N	No	4	371.17	0
129651208	gramineal			C12H14N2O	CN(C)CC1=CN(C2=CC=CC=C21)C=O	UTEZAPZTFHBLHJ-UHFFFAOYSA-N	No	1.7	202.111	0
50894	Diacetolol			C16H24N2O4	CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)O	AWOGXJOBNAWQSF-UHFFFAOYSA-N	No	0.9	308.174	0
146795	Barucainide			C22H30N2O2	CC1=C(C2=C(COC2)C(=N1)CC3=CC=CC=C3)OCCCCNC(C)C	KXSKBNFNSAMNEZ-UHFFFAOYSA-N	No	3.5	354.231	0
128242	Oxociprofloxacin			C17H16FN3O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNC(=O)C4)F)C(=O)O	MYYZZOHRULFPOQ-UHFFFAOYSA-N	No	1	345.112	0
13490845	Lilopristone			C29H37NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C=CCO)O)C5=CC=C(C=C5)N(C)C	RCOWGILQXUPXEW-FUSOFXSQSA-N	No	2.8	447.277	0
5485193	Imidapril hydrochloride	D01549		C20H28ClN3O6	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C(CN(C2=O)C)C(=O)O.Cl	LSLQGMMMRMDXHN-GEUPQXMHSA-N	Yes	NA	441.167	0
27944	Levamisole hydrochloride	"C07906;D00750"		C11H13ClN2S	C1CSC2=NC(CN21)C3=CC=CC=C3.Cl	LAZPBGZRMVRFKY-HNCPQSOCSA-N	Yes	NA	240.049	0
34040	nicergoline	D01290	HMDB0014837	C24H26BrN3O3	CN1CC(CC2(C1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br	YSEXMKHXIOCEJA-FVFQAYNVSA-N	No	3.2	483.116	0
3728	iodoquinol	"C07636;D00581"		C9H5I2NO	C1=CC2=C(C(=C(C=C2I)I)O)N=C1	UXZFQZANDVDGMM-UHFFFAOYSA-N	No	3.1	396.846	0
10898559	Mecobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-WYVZQNDMSA-L	Yes	NA	1343.588	0
9866960	CHEMBL411732			C16H17N5O7S	C1=CC(=CC=C1NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)S(=O)(=O)O	ZUEJJBKBTNSMGJ-XNIJJKJLSA-N	No	-0.1	423.085	0
70357	2-Biphenylcarboxylic acid			C13H10O2	C1=CC=C(C=C1)C2=CC=CC=C2C(=O)O	ILYSAKHOYBPSPC-UHFFFAOYSA-N	No	2.9	198.068	0
132520721	Seminolipid			C41H79O12S-	CCCCCCCCCCCCCCCCOCC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)[O-])O)OC(=O)CCCCCCCCCCCCCCC	VJNZTCUJHBGUCY-WBDWMTBZSA-M	No	12.4	795.529	-1
108013	Ambroxol hydrochloride	D01479		C13H19Br2ClN2O	C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O.Cl	QNVKOSLOVOTXKF-UHFFFAOYSA-N	Yes	NA	413.953	0
14808	Thoria			O2Th	O=[Th]=O	ZCUFMDLYAMJYST-UHFFFAOYSA-N	No	NA	264.028	0
3045	Didox			C7H7NO4	C1=CC(=C(C=C1C(=O)NO)O)O	QJMCKEPOKRERLN-UHFFFAOYSA-N	No	0.4	169.038	0
2733329	(+)-Menthyl Chloroformate			C11H19ClO2	CC1CCC(C(C1)OC(=O)Cl)C(C)C	KIUPCUCGVCGPPA-AEJSXWLSSA-N	No	4.7	218.107	0
28619	Precocene I	C09017		C12H14O2	CC1(C=CC2=C(O1)C=C(C=C2)OC)C	CPTJXGLQLVPIGP-UHFFFAOYSA-N	No	3.3	190.099	0
12565	Precocene II	C09018		C13H16O3	CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C	PTIDGSWTMLSGAH-UHFFFAOYSA-N	No	3.3	220.11	0
107729	70504-01-7			C15H17NO	CCC(=O)C1=CC2=C(C=C1)C=C(C=C2)N(C)C	MPPQGYCZBNURDG-UHFFFAOYSA-N	No	3.4	227.131	0
22045946	Pro-Phe-Lys			C20H30N4O4	C1CC(NC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)O	SWRNSCMUXRLHCR-UHFFFAOYSA-N	No	-2.6	390.227	0
115355	Nitisinone	D05177	HMDB0014492	C14H10F3NO5	C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]	OUBCNLGXQFSTLU-UHFFFAOYSA-N	No	2.3	329.051	0
125181	Succinylacetoacetate		HMDB0240258	C8H10O6	C(CC(=O)O)C(=O)CC(=O)CC(=O)O	OMFWHSRZHVVVAL-UHFFFAOYSA-N	No	-1.1	202.048	0
108003	Zearalanone	C14754		C18H24O5	CC1CCCC(=O)CCCCCC2=CC(=CC(=C2C(=O)O1)O)O	APJDQUGPCJRQRJ-LBPRGKRZSA-N	No	3.9	320.162	0
151694	47300-91-4			C15H14N5O3+	CC1=CC(=C(C=C1)N=NC2=CC(=C(C=C2C)[N+]#N)OC)[N+](=O)[O-]	MNGIEBPLECQOJF-UHFFFAOYSA-N	No	4.9	312.11	1
196720	CL 286527			C20H19F3N6O	CC(N1CCN=CC1)(N2CC=C(N3C2=C(C=N3)C#N)C4=CC(=CC=C4)C(F)(F)F)O	GSQLHOYEWAKULC-UHFFFAOYSA-N	No	2	416.157	0
129710660	deoxyfructosylserotonin			C16H22N2O6	C1C(C(C(OC1N2C=C(C3=C2C=CC(=C3)O)CCN)(CO)O)O)O	JQRHGHBODBAJJU-PLZVMKCUSA-N	No	-1.1	338.148	0
198277	Adenine phosphate			C5H8N5O4P	C1=NC2=C(N1)C(=NC=N2)N.OP(=O)(O)O	CCHNOBQMQBSRHQ-UHFFFAOYSA-N	Yes	NA	233.031	0
20885	Cyasorb			C15H12O5	COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)O	JLZIIHMTTRXXIN-UHFFFAOYSA-N	No	3	272.068	0
6438567	Fumaryl monodibromoaspirin			C11H8Br2O5	C1=C(C=C(C(=C1Br)O)COC(=O)C=CC(=O)O)Br	SGTOKVHOVUZTIK-OWOJBTEDSA-N	No	2.4	379.872	0
171560	4-Aminocyclohexanecarboxylic acid			C7H13NO2	C1CC(CCC1C(=O)O)N	DRNGLYHKYPNTEA-UHFFFAOYSA-N	No	-2.2	143.095	0
58568483	1237479-38-7			C15H17Br2FO2S2	CCCCC(CC)COC(=O)C1=C(C2=C(SC(=C2S1)Br)Br)F	SOEJTOAKIMQIGL-UHFFFAOYSA-N	No	8.1	471.9	0
99516	Tigogenin	C08914		C27H44O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	GMBQZIIUCVWOCD-MFRNJXNGSA-N	No	6.5	416.329	0
48542	Aethallymal			C9H12N2O3	CCC1(C(=O)NC(=O)NC1=O)CC=C	QPADNTZLUBYNEN-UHFFFAOYSA-N	No	0.9	196.085	0
3607	hexetidine	D07068		C21H45N3	CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N	DTOUUUZOYKYHEP-UHFFFAOYSA-N	No	5.7	339.361	0
9964828	alanylarginine		HMDB0028681	C9H19N5O3	CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N	SITWEMZOJNKJCH-UHFFFAOYSA-N	No	-4.5	245.149	0
126893	BM 12.1200			C11H21N3O4	CC(C)(C(=O)NCC1CCC(CC1)O[N+](=O)[O-])N	CBXIFLQNUYAIRM-UHFFFAOYSA-N	No	1	259.153	0
125402	4-(2-Nitroxyethyl)piperidine			C7H14N2O3	C1CNCCC1CCO[N+](=O)[O-]	CBGXVHOGJBNZLS-UHFFFAOYSA-N	No	1.2	174.1	0
101621013	Pirarubicinol			C32H39NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(CO)O)O)N)OC6CCCCO6	WINDUCQUJLAQES-SBWTZBOSSA-N	No	2.7	629.247	0
65434	beta-Zearalanol	"C14753;D05992"		C18H26O5	CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O	DWTTZBARDOXEAM-JSGCOSHPSA-N	No	4.3	322.178	0
5458510	3-Acetyldeoxynivalenol			C17H22O7	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO	ADFIQZBYNGPCGY-HTJQZXIKSA-N	No	-0.1	338.137	0
104759	3-Acetyl don		HMDB0036137	C17H22O7	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO	ADFIQZBYNGPCGY-UHFFFAOYSA-N	No	-0.1	338.137	0
9576901	192C86			C20H33N3O4S	CCN1C2CC(CC2N(C1=O)N=CC(C3CCCCC3)O)SCCCC(=O)O	YDMMNNOYPGHBEY-FYJGNVAPSA-N	No	2.8	411.219	0
45356260	101144-34-7			C27H48O4	CC(CCCC(C)(C)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	NTIXPPFPXLYJCT-CFTHBVFTSA-N	No	4.9	436.355	0
53941219	SCHEMBL7206744			C22H31ClN6O5	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CCCN=C(N)N)C(=O)C(=O)CCl	IXXPQZPBPAHXLO-ULQDDVLXSA-N	No	-0.8	494.204	0
127163	98833-79-5			C21H31ClN6O4	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CCCN=C(N)N)C(=O)CCl	YHBCRLLVTTVQMA-IKGGRYGDSA-N	No	-0.4	466.21	0
132541	6,7-Dimethoxy-2-methylquinoxaline			C11H12N2O2	CC1=NC2=CC(=C(C=C2N=C1)OC)OC	BGWJSTZPSPZPFY-UHFFFAOYSA-N	No	1.6	204.09	0
23668827	Sodium lauryl sulfoacetate			C14H27NaO5S	CCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-].[Na+]	UAJTZZNRJCKXJN-UHFFFAOYSA-M	Yes	NA	330.148	0
13505	DIPHENOXYLATE	"C07872;D07861"	HMDB0015213	C30H32N2O2	CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	HYPPXZBJBPSRLK-UHFFFAOYSA-N	No	5.7	452.246	0
22481611	Joncryl 67			C11H12O2	C=CC1=CC=CC=C1.C=CC(=O)O	HXHCOXPZCUFAJI-UHFFFAOYSA-N	Yes	NA	176.084	0
70697656	LORAJMINE			C22H27ClN2O3	CCC1C2CC3C4C5(CC(C2C5OC(=O)CCl)N3C1O)C6=CC=CC=C6N4C	LAHDERDHXJFFJU-HDUIZADNSA-N	No	3	402.171	0
160632	Desmethyltrimipramine			C19H24N2	CC(CNC)CN1C2=CC=CC=C2CCC3=CC=CC=C31	FUEUKSCRQNPXKS-UHFFFAOYSA-N	No	5.3	280.194	0
21202	Hydrogenated MDI			C15H22N2O2	C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O	KORSJDCBLAPZEQ-UHFFFAOYSA-N	No	5.3	262.168	0
451502	CPDDR			C10H11ClN4O2	C1CC(OC1CO)N2C=NC3=C2N=CN=C3Cl	HYFBPEGMDSQUBT-NKWVEPMBSA-N	No	-0.2	254.057	0
452596	6-Bromo-ddP			C10H11BrN4O2	C1CC(OC1CO)N2C=NC3=C2N=CN=C3Br	PDKANGATJDONQC-NKWVEPMBSA-N	No	-0.1	298.007	0
452597	6-Iodo-ddP			C10H11IN4O2	C1CC(OC1CO)N2C=NC3=C2N=CN=C3I	OAVOLNUBQURQIX-NKWVEPMBSA-N	No	0.9	345.993	0
64078	B 215			C16H10BrF3N2O	CC1=NC2=CC=CC=C2C(=O)N1C3=C(C=C(C=C3)Br)C(F)(F)F	HHTMAJKSXPMTHF-UHFFFAOYSA-N	No	3.7	381.993	0
5926	McN-A-343			C14H18Cl2N2O2	C[N+](C)(C)CC#CCOC(=O)NC1=CC(=CC=C1)Cl.[Cl-]	CXFZFEJJLNLOTA-UHFFFAOYSA-N	Yes	NA	316.075	0
3603	pFHHSiD			C20H32FNOSi	C1CCC(CC1)[Si](CCCN2CCCCC2)(C3=CC=C(C=C3)F)O	ZNSZQJHTFRQUPD-UHFFFAOYSA-N	No	NA	349.224	0
81531	7087-68-5			C8H19N	CCN(C(C)C)C(C)C	JGFZNNIVVJXRND-UHFFFAOYSA-N	No	2.2	129.152	0
6901	HEXACHLORO-1,3-BUTADIENE	C11091		C4Cl6	C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl	RWNKSTSCBHKHTB-UHFFFAOYSA-N	No	4.8	259.81	0
66895773	dimethyl-3-hydroxypyrid-4-one			C7H9NO2	CC1=CN=C(C(C1=O)O)C	JTUPDNHGJNUOCW-UHFFFAOYSA-N	No	-0.2	139.063	0
21952893	methylamide			CH4N-	C[NH-]	MGJXBDMLVWIYOQ-UHFFFAOYSA-N	No	-0.7	30.034	-1
413605	alpha-Sulfophenylacetic acid			C8H8O5S	C1=CC=C(C=C1)C(C(=O)O)S(=O)(=O)O	USNMCXDGQQVYSW-UHFFFAOYSA-N	No	0.4	216.009	0
60956	Lurtotecan			C28H30N4O6	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCCO6)CN7CCN(CC7)C)O	RVFGKBWWUQOIOU-NDEPHWFRSA-N	No	0.3	518.217	0
5524	Tramazoline	D08624		C13H17N3	C1CCC2=C(C1)C=CC=C2NC3=NCCN3	QQJLHRRUATVHED-UHFFFAOYSA-N	No	2	215.142	0
5464037	L 689502			C39H51N3O7	CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=C(C=C2)OCCN3CCOCC3)C(=O)NC4C(CC5=CC=CC=C45)O)O	IYLCQJSWFWQHCD-AIIVFDHXSA-N	No	4.5	673.373	0
12332	HEXANAMIDE			C6H13NO	CCCCCC(=O)N	ALBYIUDWACNRRB-UHFFFAOYSA-N	No	1.3	115.1	0
4931	propachlor	C18759		C11H14ClNO	CC(C)N(C1=CC=CC=C1)C(=O)CCl	MFOUDYKPLGXPGO-UHFFFAOYSA-N	No	2.2	211.076	0
129777600	N-acetylmuramyl-N-acetylglucosamine			C19H32N2O13	CC(C(=O)O)OC1C(C(OC(C1O)CO)C2(C(C(C(C(O2)CO)O)O)N(C(=O)C)C(=O)C)O)N	VYMNRKLDSOOIRJ-OCMPVYMCSA-N	No	-7	496.19	0
4636210	AC1NE3ZX			C8H14O8	C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)O	NNLZBVFSCVTSLA-UHFFFAOYSA-N	No	-2.8	238.069	0
29435	1-DEOXYNOJIRIMYCIN	"C16843;D09605"		C6H13NO4	C1C(C(C(C(N1)CO)O)O)O	LXBIFEVIBLOUGU-JGWLITMVSA-N	No	-2.3	163.084	0
447096	alpha-D-mannose-6-phosphate			C6H13O9P	C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O	NBSCHQHZLSJFNQ-PQMKYFCFSA-N	No	-4.2	260.03	0
6450134	Albumin blue 670			C23H22Cl2N5O+	C[N+](C)(C)C.C1CC(=C(C1=CC(C#N)C#N)Cl)C=C(C#N)C2=NC3=C(O2)C=CC(=C3)Cl	WGTGKWBIRRSJSI-AMWWAGLOSA-N	Yes	NA	454.12	1
8879	142-22-3			C12H18O7	C=CCOC(=O)OCCOCCOC(=O)OCC=C	JHQVCQDWGSXTFE-UHFFFAOYSA-N	No	2	274.105	0
155749	Pergolide sulfoxide			C19H26N2OS	CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CS(=O)C	WOIHSNDTPKFAJW-ASVPFLOSSA-N	No	2.6	330.177	0
2046	AG 126			C10H5N3O3	C1=CC(=C(C=C1C=C(C#N)C#N)O)[N+](=O)[O-]	DUQADSPERJRQBW-UHFFFAOYSA-N	No	2	215.033	0
126295	((4-Hydroxy-3,5-dimethylphenyl)methylene)propanedinitrile			C12H10N2O	CC1=CC(=CC(=C1O)C)C=C(C#N)C#N	OEDSJMUPYHBZAL-UHFFFAOYSA-N	No	2.4	198.079	0
3082203	2-Oxophytanic acid			C20H38O3	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)O	CQJGVSCAFSXDSB-UHFFFAOYSA-N	No	7.8	326.282	0
56927722	B Lewis b			C32H55NO24	CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C)O)O)O)NC(=O)C)O)CO)O)O)O	AAKHDGZVKNZPFG-XUGDEEITSA-N	No	-8.5	837.311	0
483692	CHEMBL2370476			C29H46N6O12S	CCC(C)C(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C	JXDNUMOTWHZSCB-AQWUCYAWSA-N	No	-1	702.289	0
5283312	Muconaldehyde			C6H6O2	C(=CC=O)C=CC=O	NDCAAPXLWRAESY-ZPUQHVIOSA-N	No	0.1	110.037	0
567162	4-Nitrophenyl hexanoate			C12H15NO4	CCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]	OLRXUEYZKCCEKK-UHFFFAOYSA-N	No	3.4	237.1	0
123896	octacalcium phosphate			Ca4HO12P3	OP(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2]	YIGWVOWKHUSYER-UHFFFAOYSA-F	Yes	NA	445.718	0
10104496	Isoquinolinesulfonamide			C9H8N2O2S	C1=CC=C2C(=C1)C=CN=C2S(=O)(=O)N	GZZCYMXZJQCAJU-UHFFFAOYSA-N	No	1.1	208.031	0
123686	ICI 89406			C19H22N4O3	C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O	HTLWRKRZKFAAAH-UHFFFAOYSA-N	No	1.1	354.169	0
6438370	VIPROSTOL	D06310		C23H36O5	CCCCC(CC=CC1C(CC(=O)C1CC=CCCCC(=O)OC)O)(C=C)O	TWCQWABAGCMHLL-ROVQGQOSSA-N	No	3.5	392.256	0
5283125	leukotriene B5		HMDB0005073	C20H30O4	CCC=CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	BISQPGCQOHLHQK-HDNPQISLSA-N	No	3.4	334.214	0
74506	Methyltriphenylphosphonium			C19H18P+	C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	AZFQCTBZOPUVOW-UHFFFAOYSA-N	No	3.4	277.115	1
174825	TGMAC			C55H92N2O22	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)NCC(=O)NC(COC5C(C(C(C(O5)CO)O)O)O)(COC6C(C(C(C(O6)CO)O)O)O)COC7C(C(C(C(O7)CO)O)O)O)C)C	ISCFDVIOYCQTEH-SXQGXBMZSA-N	No	0.7	1132.614	0
132713	Mono-gal-chol			C43H77O13PS	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCOCCOCCOCCOP(=S)(O)OCCOC5C(C(C(C(O5)CO)O)O)O)C)C	FKDFLTHDUSPADA-FSDBGDPESA-N	No	6.8	864.482	0
9571025	Norethisterone oxime			C20H27NO2	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34	CACLDHHVRLSJEY-ONWYLSRGSA-N	No	3.2	313.204	0
71991	Tebuquine	D06018		C26H25Cl2N3O	CC(C)(C)NCC1=C(C(=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)C4=CC=C(C=C4)Cl)O	BCHMRNALCJISMZ-UHFFFAOYSA-N	No	5.2	465.137	0
9567537	MANNICH BASES			C40H38F2N8O7	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N=C3C4=C(C=CC(=C4)F)N(C3=O)CN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F	RREANTFLPGEWEN-MBLPBCRHSA-N	No	3.1	780.283	0
5281167	cis-3-Hexen-1-ol	C08492	HMDB0030003	C6H12O	CCC=CCCO	UFLHIIWVXFIJGU-ARJAWSKDSA-N	No	1.3	100.089	0
131347	RSR4			C18H17Cl2NO4	CC(C)(C(=O)O)OC1=CC=C(C=C1)CC(=O)NC2=CC(=CC(=C2)Cl)Cl	YSKMQAIZJHNDTP-UHFFFAOYSA-N	No	4.1	381.053	0
122335	Efaproxiral	D03961		C20H23NO4	CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C	BNFRJXLZYUTIII-UHFFFAOYSA-N	No	3.6	341.163	0
101219	1,2-Anthraquinone			C14H8O2	C1=CC=C2C=C3C(=CC2=C1)C=CC(=O)C3=O	RGHILYZRVFRRNK-UHFFFAOYSA-N	No	2.7	208.052	0
119311	N-Methylprotoporphyrin			C35H36N4O4	CC1=C(C2=NC1=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)CCC(=O)O)N4C)C)C=C)C)C=C)CCC(=O)O	PWQMZDDLPYUOLU-UHFFFAOYSA-N	No	4.6	576.274	0
70028787	4-dihydrocollidine			C8H13N	CC1C=C(NC(=C1)C)C	MUSRXJZXWIHVSH-UHFFFAOYSA-N	No	2.3	123.105	0
3298	Eicosapentaenoic acid ethyl ester			C22H34O2	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC	SSQPWTVBQMWLSZ-UHFFFAOYSA-N	No	6.3	330.256	0
6432324	CH2CH2CH2OH			C3H7O	[CH2]CCO	QOXOZONBQWIKDA-UHFFFAOYSA-N	No	0.3	59.05	0
4767	phenothrin	"C14387;D08357"		C23H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C	SBNFWQZLDJGRLK-UHFFFAOYSA-N	No	6.2	350.188	0
164452	AC1L4USY			C28H33N7O9	CC(C)(C)OC(=O)CNC(=O)C1CCON1C(=O)C(CC2=CC=CC=C2)NC(=O)CCNC3=CC=C(C4=NON=C34)[N+](=O)[O-]	PGVQJGYCONKDDM-FPOVZHCZSA-N	No	2.8	611.234	0
3034013	Carzelesin	D03416		C41H37ClN6O5	CCN(CC)C1=CC2=C(C=C1)C=C(O2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5CC(C6=C7C(=CNC7=C(C=C65)OC(=O)NC8=CC=CC=C8)C)CCl	BBZDXMBRAFTCAA-AREMUKBSSA-N	No	7.9	728.251	0
44229399	Inhibitor B			C25H41N2+	CCCCCCCCCCCCCCN1C=C[N+](=C1C)CC2=CC=CC=C2	MVFQTGOUWUSVET-UHFFFAOYSA-N	No	8.7	369.327	1
146200	Ro-16-8714			C27H32N2O3	CC(CCC1=CC=C(C=C1)C(=O)N)N(CC(C2=CC=CC=C2)O)CC(C3=CC=CC=C3)O	OPPQEWZOPDBGAS-UHFFFAOYSA-N	No	3.6	432.241	0
182180	Dimethylazanide			C2H6N-	C[N-]C	QKIUAMUSENSFQQ-UHFFFAOYSA-N	No	-0.2	44.05	-1
2733079	CCG 50014			C16H13FN2O2S	CC1=CC=C(C=C1)N2C(=O)N(C(=O)S2)CC3=CC=C(C=C3)F	QUIIIYITNGOFEI-UHFFFAOYSA-N	No	3.5	316.068	0
15010	amidephrine			C10H16N2O3S	CNCC(C1=CC(=CC=C1)NS(=O)(=O)C)O	ZHOWHMXTJFZXRB-UHFFFAOYSA-N	No	-1	244.088	0
69280	Glycerol-2-nitrate			C3H7NO5	C(C(CO)O[N+](=O)[O-])O	QYZBMMOLPVKAPU-UHFFFAOYSA-N	No	-0.8	137.032	0
16130931	Mating factor			C82H114N20O18S	CC(C)CC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)N)C(=O)N2CCCC2C(=O)NC(CCS(=O)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)C(CC7=CNC8=CC=CC=C87)N	SKEFKEOTNIPLCQ-LWIQTABASA-N	No	-2.2	1698.834	0
3031	2,6-Dichlorobenzonitrile	C11040		C7H3Cl2N	C1=CC(=C(C(=C1)Cl)C#N)Cl	YOYAIZYFCNQIRF-UHFFFAOYSA-N	No	2.7	170.964	0
114511	4,6-O-Ethylidene-D-glucose			C8H14O6	CC1OCC(C(O1)C(C(C=O)O)O)O	CYJNDOQNVXFIJC-XUQKIGAKSA-N	No	-1.5	206.079	0
8895	Copper(II) acetate			C4H6CuO4	CC(=O)[O-].CC(=O)[O-].[Cu+2]	OPQARKPSCNTWTJ-UHFFFAOYSA-L	Yes	NA	180.956	0
6452574	16alpha-hydroxypregnenolone		HMDB0000315	C21H32O3	CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	ZAKJZPQDUPCXSD-YRWKUUEZSA-N	No	3.6	332.235	0
129627714	edta citrate			C16H18N2O15	C1CN(CC(=O)OOC(=O)CC2(CC(=O)OOC(=O)CN1CC(=O)OOC2=O)O)CC(=O)O	YJBKIVNOGNRKDV-UHFFFAOYSA-N	No	-3.7	478.071	0
14252223	propylbenzenesulfonic acid			C9H12O3S	CCCC1=CC=CC=C1S(=O)(=O)O	ZQGPVVNVISOGEU-UHFFFAOYSA-N	No	2	200.051	0
123744	Polyribophosphate			C10H19O12P	C(C1C(C(C(O1)OC2C(C(C(O2)COP(=O)(O)O)O)O)O)O)O	OLXOHDAJTUPVIO-FXKBPBMMSA-N	No	-4.6	362.061	0
3080994	Arginyl-glycyl-aspartyl-phenylalanine			C21H31N7O7	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	ARNGIGOPGOEJCH-KKUMJFAQSA-N	No	-5.1	493.228	0
2039	Aminoethylisothiuronium			C3H9N3S	C(CSC(=N)N)N	NWPCXGGYSQHQGM-UHFFFAOYSA-N	No	-0.8	119.052	0
5940	2-(2-Aminoethyl)isothiourea dihydrobromide			C3H11Br2N3S	C(CSC(=N)N)N.Br.Br	XDVMCVGTDUKDHL-UHFFFAOYSA-N	Yes	NA	280.902	0
54260	Amorolfine	D02923		C21H35NO	CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2CC(OC(C2)C)C	MQHLMHIZUIDKOO-AYHJJNSGSA-N	No	5.7	317.272	0
5371562	MONOCROTOPHOS	C18663	HMDB0031805	C7H14NO5P	CC(=CC(=O)NC)OP(=O)(OC)OC	KRTSDMXIXPKRQR-AATRIKPKSA-N	No	-0.2	223.061	0
3946	Lobenzarit			C14H10ClNO4	C1=CC=C(C(=C1)C(=O)O)NC2=C(C=CC(=C2)Cl)C(=O)O	UGDPYGKWIHHBMB-UHFFFAOYSA-N	No	5.1	291.03	0
47462	lobenzarit disodium	D01808		C14H8ClNNa2O4	C1=CC=C(C(=C1)C(=O)[O-])NC2=C(C=CC(=C2)Cl)C(=O)[O-].[Na+].[Na+]	QPJBONAWFAURGB-UHFFFAOYSA-L	Yes	NA	334.994	0
43231	CLORSULON	D03565		C8H8Cl3N3O4S2	C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl	QOVTVIYTBRHADL-UHFFFAOYSA-N	No	1.2	378.902	0
61634	3,5-Dimethyl-1,2-cyclopentanedione		HMDB0037027	C7H10O2	CC1CC(C(=O)C1=O)C	MIDXCONKKJTLDX-UHFFFAOYSA-N	No	0.7	126.068	0
108037	2-Athbi			C9H14N2O5	CC(=O)C1=NC=C(N1)C(C(C(CO)O)O)O	CQSIXFHVGKMLGQ-BWZBUEFSSA-N	No	-2.7	230.09	0
3036546	Ro-31-6930			C17H14N2O2	CC1(C=C(C2=C(O1)C=CC(=C2)C#N)C3=CC=CC=[N+]3[O-])C	PQVILGHAVGQHRP-UHFFFAOYSA-N	No	1.7	278.106	0
155805	Desmethylastemizole		HMDB0061013	C27H29FN4O	C1CN(CCC1NC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)CCC5=CC=C(C=C5)O	LAGYWHSFHIMTPE-UHFFFAOYSA-N	No	5.6	444.233	0
25164000	penem			C5H5NOS	C1C2N(C1=O)C=CS2	HHXMXAQDOUCLDN-RXMQYKEDSA-N	No	0	127.009	0
135483765	9-deazainosine			C11H13N3O5	C1=C(C2=C(N1)C(=O)NC=N2)C3C(C(C(O3)CO)O)O	WKDMPDYUJKSXBW-KBHCAIDQSA-N	No	-2	267.086	0
72015	panipenem	D01048		C15H21N3O4S	CC(C1C2CC(=C(N2C1=O)C(=O)O)SC3CCN(C3)C(=N)C)O	TYMABNNERDVXID-DLYFRVTGSA-N	No	0	339.125	0
115235	Panipenem-betamipron	D02509		C25H32N4O7S	CC(C1C2CC(=C(N2C1=O)C(=O)O)SC3CCN(C3)C(=N)C)O.C1=CC=C(C=C1)C(=O)NCCC(=O)O	JQWGVORAFCVYJN-TXVDJMPOSA-N	Yes	NA	532.199	0
69672	5-Iodouracil			C4H3IN2O2	C1=C(C(=O)NC(=O)N1)I	KSNXJLQDQOIRIP-UHFFFAOYSA-N	No	0	237.924	0
56237	LONAPALENE	D04770		C16H15ClO6	CC(=O)OC1=C(C(=C(C2=C1C=CC(=C2)Cl)OC(=O)C)OC)OC	IFWMVQUGSGWCRP-UHFFFAOYSA-N	No	3.2	338.056	0
9926593	93957-50-7			C20H18FNO	CC(C)N1C2=CC=CC=C2C(=C1C=CC=O)C3=CC=C(C=C3)F	DVWHSTKQJBIYCK-VMPITWQZSA-N	No	4.4	307.137	0
5464196	Norethylmorphine			C18H21NO3	CCOC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(C=C5)O)C=C1	YCZKZYXHGKGDNL-DNJOTXNNSA-N	No	1	299.152	0
6792	8-Hydroxyquinoline-5-sulfonic acid			C9H7NO4S	C1=CC2=C(C=CC(=C2N=C1)O)S(=O)(=O)O	LGDFHDKSYGVKDC-UHFFFAOYSA-N	No	1	225.01	0
24597	POTASSIUM CHROMATE			CrK2O4	[O-][Cr](=O)(=O)[O-].[K+].[K+]	XMXNVYPJWBTAHN-UHFFFAOYSA-N	Yes	NA	193.848	0
22885599	CHEMBL36661			C5H13NS2	CSCCC(CS)N	NSPBTQHSHXESOT-YFKPBYRVSA-N	No	0.6	151.049	0
21091	Pimetine			C16H26N2	CN(C)CCN1CCC(CC1)CC2=CC=CC=C2	NVZYWFPWKZIVMO-UHFFFAOYSA-N	No	3	246.21	0
6991987	N-Acetyl-D-methionine			C7H13NO3S	CC(=O)NC(CCSC)C(=O)O	XUYPXLNMDZIRQH-ZCFIWIBFSA-N	No	0.1	191.062	0
450274	Salicyl-glycyl-glycine			C11H12N2O5	C1=CC=C(C(=C1)C(=O)NCC(=O)NCC(=O)O)O	YTOBMCBKPPVZEJ-UHFFFAOYSA-N	No	0.3	252.075	0
12213961	AMPHETAMINE ANALOG			C9H15NO4S	CC(CN)C1=CC=CC=C1.OS(=O)(=O)O	LZWBHEPXVYUIQN-UHFFFAOYSA-N	Yes	NA	233.072	0
57048972	penicilloyl G			C17H22N2O4S	CC(=O)C(C1NC(C(S1)(C)C)C(=O)O)NC(=O)CC2=CC=CC=C2	BABPKMOCIHJONA-QLFBSQMISA-N	No	-1	350.13	0
6914606	penicilloyl V			C16H20N2O6S	CC1(C(NC(S1)C(C(=O)O)NC(=O)COC2=CC=CC=C2)C(=O)O)C	FJTUHYOOCYRLJI-RWMBFGLXSA-N	No	-1	368.104	0
73427315	amoxicilloyl			C17H23N3O5S	CC(=O)C(C1NC(C(S1)(C)C)C(=O)O)NC(=O)C(C2=CC=C(C=C2)O)N	BNIOMQSGDOYXMY-GUIRCDHDSA-N	No	-2.1	381.136	0
121947	shikimate-3-phosphate	C03175		C7H11O8P	C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O	QYOJSKGCWNAKGW-PBXRRBTRSA-N	No	-2.8	254.019	0
14017	(Aminomethyl)phosphonic acid	C11033		CH6NO3P	C(N)P(=O)(O)O	MGRVRXRGTBOSHW-UHFFFAOYSA-N	No	-4.7	111.009	0
136333	Isoxazolidine			C3H7NO	C1CNOC1	CIISBYKBBMFLEZ-UHFFFAOYSA-N	No	0	73.053	0
21866411	triazolidine			C2H7N3	C1CNNN1	UUZJJNBYJDFQHL-UHFFFAOYSA-N	No	-0.9	73.064	0
42844	1,2,7,8-TETRACHLORODIBENZOFURAN			C12H4Cl4O	C1=CC(=C(C2=C1OC3=CC(=C(C=C32)Cl)Cl)Cl)Cl	JODWPAQNABOHDG-UHFFFAOYSA-N	No	6.2	305.899	0
39732	1,3,7,8-TETRACHLORODIBENZO-P-DIOXIN			C12H4Cl4O2	C1=C(C=C2C(=C1Cl)OC3=CC(=C(C=C3O2)Cl)Cl)Cl	VPTDIAYLYJBYQG-UHFFFAOYSA-N	No	6.3	321.894	0
9958	4-Methylcatechol	C06730	HMDB0000873	C7H8O2	CC1=CC(=C(C=C1)O)O	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	No	1.4	124.052	0
54512336	methyl fluoroquinolone			C10H8FNO	CC1=C(C(=O)NC2=CC=CC=C12)F	YJZWOFMQJMPNMM-UHFFFAOYSA-N	No	1.6	177.059	0
180151	AT-4930			C19H23FN4O3	CC1CN(CC(N1)C)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)N)F	FJKKQUMMLOQJPY-UHFFFAOYSA-N	No	0	374.175	0
135625260	AC1L2OIN			C13H19N5O2	C1CCC(C(C1)CN2C=NC3=C2N=C(NC3=O)N)CO	NNUZPTLISFKQLP-YGPZHTELSA-N	No	0.2	277.154	0
71493	Propyromazine bromide			C20H23BrN2OS	CC(C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31)[N+]4(CCCC4)C.[Br-]	OANVFVBYPNXRLD-UHFFFAOYSA-M	Yes	NA	418.071	0
147118	F-2833			C15H15ClO	CC(C)(C1=CC=C(C=C1)C2=CC=CC=C2Cl)O	VILCOLBQTAITPH-UHFFFAOYSA-N	No	4.2	246.081	0
10700	THIOPHENE-2-CARBOXYLIC ACID	D08568		C5H4O2S	C1=CSC(=C1)C(=O)O	QERYCTSHXKAMIS-UHFFFAOYSA-N	No	1.6	127.993	0
71698	Mepindolol	D07181		C15H22N2O2	CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)C)O	NXWGWUVGUSFQJC-UHFFFAOYSA-N	No	2.3	262.168	0
45266800	benzylpenicilloyl-polylysine			C28H46N6O8S	CC1(C(NC(S1)C(C(=O)NCCCCC(C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C.C(CCN)CC(C(=O)O)N	IMPVZRLKKKXMKQ-SGDOCVTFSA-N	Yes	NA	626.31	0
7472	99-98-9	C04203		C8H12N2	CN(C)C1=CC=C(C=C1)N	BZORFPDSXLZWJF-UHFFFAOYSA-N	No	1.8	136.1	0
157225	3-hydroxyquinine	C07344		C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O	BSRUJCFCZKMFMB-YGHPHNMRSA-N	No	1.8	340.179	0
102475	732-85-4			C16H20N2O	CC(C)CC(C(=O)NC1=CC2=CC=CC=C2C=C1)N	JWHURRLUBVMKOT-HNNXBMFYSA-N	No	3.2	256.158	0
75245	2-Naphthamide			C11H9NO	C1=CC=C2C=C(C=CC2=C1)C(=O)N	JVXXKQIRGQDWOJ-UHFFFAOYSA-N	No	2.6	171.068	0
84878	nitrilooxonium			NO+	N#[O+]	KEJOCWOXCDWNID-UHFFFAOYSA-N	No	NA	29.998	1
76607	Methyl glucoside			C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-JXUVCOMLSA-N	No	-2.2	194.079	0
92333	Methyl D-mannopyranoside			C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-BWSJPXOBSA-N	No	-2.2	194.079	0
83906	5-(Biotinamido)pentylamine			C15H28N4O2S	C1C2C(C(S1)CCCCC(=O)NCCCCCN)NC(=O)N2	CCSGGWGTGOLEHK-OBJOEFQTSA-N	No	0.2	328.193	0
134573	Cholesterol phosphate			C27H47O4P	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)O)C)C	AVTXVDFKYBVTKR-DPAQBDIFSA-N	No	7.4	466.321	0
164239	2-Meadtp			C18H28N5O13P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OCCOC3C(C(C(C(O3)CO)O)O)O)N=[N+]=[N-]	WSZXSXJERHNLJF-UHFFFAOYSA-N	No	-2.8	553.142	0
16136710	Phosphorus(V) sulfide			P2S5	P(=S)(=S)SP(=S)=S	HWVAJUNEPOKXLF-UHFFFAOYSA-N	No	4.9	221.808	0
5360266	carboxyethyl			C3H3O2	C=CC(=O)[O]	ILROLYQPRYHHFG-UHFFFAOYSA-N	No	0.3	71.013	0
3066651	3-(Dibutylamino)-4'-propoxypropiophenone hydrochloride			C20H34ClNO2	CCCCN(CCCC)CCC(=O)C1=CC=C(C=C1)OCCC.Cl	FMGFWWWSVFKDLJ-UHFFFAOYSA-N	Yes	NA	355.228	0
123762	aerobactin	C05554	HMDB0004051	C22H36N4O13	CC(=O)N(CCCCC(C(=O)O)NC(=O)CC(CC(=O)NC(CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O	KDHHWXGBNUCREU-HOTGVXAUSA-N	No	-3.1	564.228	0
101620642	Bilirubin calcium			C32H42CaN4O6	CCC1=C(NC(=C1C)O)CC2=C(C(=CN2)CCC(=O)O)C.CCC1=C(NC(=C1C)[O-])CC2=C(C(=CN2)CCC(=O)[O-])C.[Ca+2]	ZZXSNMYMZLIUDZ-UHFFFAOYSA-L	Yes	NA	618.273	0
3032927	MALATHION MONOACID		HMDB0060626	C8H15O6PS2	CCOC(=O)C(CC(=O)O)SP(=S)(OC)OC	FARGSBYVTRDSKX-UHFFFAOYSA-N	No	1.7	302.005	0
130699	112076-76-3			C26H14Cl2N2O10S2	C1=CC(=C(C(=C1)Cl)S(=O)(=O)O)C2=CC(=NC3=C2C=CC4=C3N=C(C=C4C5=C(C(=CC=C5)Cl)S(=O)(=O)O)C(=O)O)C(=O)O	VEJHUGGPLQWGPR-UHFFFAOYSA-N	No	4.2	647.947	0
13709	Methidathion	C14431		C6H11N2O4PS3	COC1=NN(C(=O)S1)CSP(=S)(OC)OC	MEBQXILRKZHVCX-UHFFFAOYSA-N	No	2.4	301.962	0
13086	Ameltolide	"C11485;D02892"		C15H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)N	HZIWGOAXOBPQGY-UHFFFAOYSA-N	No	2.2	240.126	0
6942	2-AMINOBENZAMIDE		HMDB0033947	C7H8N2O	C1=CC=C(C(=C1)C(=O)N)N	PXBFMLJZNCDSMP-UHFFFAOYSA-N	No	0.4	136.064	0
26164	DECABROMOBIPHENYL			C12Br10	C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br	AQPHBYQUCKHJLT-UHFFFAOYSA-N	No	10.5	943.173	0
23452462	aspirin acetylsalicylic acid			C18H16O8	CC(=O)OC1=CC=CC=C1C(=O)O.CC(=O)OC1=CC=CC=C1C(=O)O	LSVICRMDTZSTDC-UHFFFAOYSA-N	Yes	NA	360.085	0
119508	61864-82-2			C22H33N3O5	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC=O	ZNPUQLFXFVLCID-FHWLQOOXSA-N	No	2.3	419.242	0
22959485	Sodium borohydrate			BNa	[B-].[Na+]	ODGROJYWQXFQOZ-UHFFFAOYSA-N	Yes	NA	33.999	0
3083734	N-4-Tosyl-L-arginine methyl ester hydrochloride			C14H23ClN4O4S	CC1=CC=C(C=C1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)OC.Cl	JIQFFACVQXXHMY-UHFFFAOYSA-N	Yes	NA	378.113	0
161282	Cerium trichloride			CeCl3	Cl[Ce](Cl)Cl	VYLVYHXQOHJDJL-UHFFFAOYSA-K	No	NA	244.812	0
60866	QS-21			C92H148O46	CCC(C)C(CC(CC(=O)OC(CC(CC(=O)OC1C(OC(C(C1O)OC2C(C(C(C(O2)C)OC3C(C(C(CO3)OC4C(C(CO4)(CO)O)O)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)O)C(C)CC)O)OC1C(C(C(O1)CO)O)O	XYVMMKXMQBIPIQ-JOMHPNDBSA-N	No	-2.4	1988.924	0
91742	Diethofencarb	C11077		C14H21NO4	CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC	LNJNFVJKDJYTEU-UHFFFAOYSA-N	No	2.8	267.147	0
101616641	Germacranolide			C15H22O4	CC1C2C(C=C(C(CCC(=CC2OC1=O)C)O)C)O	XTPXQIMSDYOFGC-MTPOGZBESA-N	No	0.7	266.152	0
4692	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-UHFFFAOYSA-N	No	2.3	248.141	0
71629	Leucocyanidin			C15H14O7	C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O	SBZWTSHAFILOTE-UHFFFAOYSA-N	No	-0.8	306.074	0
4998	quassin		HMDB0036587	C22H28O6	CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC	IOSXSVZRTUWBHC-UHFFFAOYSA-N	No	2.4	388.189	0
135508819	AK 10			C44H67N5O5	CCCCCC=CCC=CCC=CCCCCC(=O)NC1=NC2=C(C(=O)N1)N=CN2COCCOC(=O)CCCCC=CCC=CCC=CCCCCC	ZADXXOXCDHZDIX-HUYIQXHZSA-N	No	11	745.514	0
6449941	MC-352			C31H51NO8	CCC1C(C=C(C=CC(=O)C(CC(C(C(CCC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)CC=O)C)C)CO	IBYMOKAONAMZRG-AAUSAPTBSA-N	No	2.9	565.361	0
88444649	disodium adipoylbisphosphonate			C6H10Na2O8P2	C(CCC(=O)P(=O)([O-])[O-])CC(=O)P(=O)(O)O.[Na+].[Na+]	NQZPVFFPBUTWMW-UHFFFAOYSA-L	Yes	NA	317.965	0
32524	Boehmite			AlHO2	O[Al]=O	FAHBNUUHRFUEAI-UHFFFAOYSA-M	No	NA	59.979	0
8631	3,5-DIIODOSALICYLIC ACID			C7H4I2O3	C1=C(C=C(C(=C1I)O)C(=O)O)I	DHZVWQPHNWDCFS-UHFFFAOYSA-N	No	4.6	389.825	0
3939	Lithium hydroxide			HLiO	[Li+].[OH-]	WMFOQBRAJBCJND-UHFFFAOYSA-M	Yes	NA	24.019	0
6452827	Cellobionic acid	C20888		C12H22O12	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O	JYTUSYBCFIZPBE-ZNLUKOTNSA-N	No	-5	358.111	0
6449960	Oxacyclotetradecane, erythromycin deriv.			C41H71NO17	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(=CC(=O)O)C(=O)O	AFWGHSXNGWVDRI-STEFZQRDSA-N	Yes	NA	849.472	0
16136896	ANGIOTENSINOGEN			C85H123N21O20	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N	XJFQCYIFOWHHFN-PLKCGDGVSA-N	No	0.8	1757.925	0
54891	QUINAPRIL HYDROCHLORIDE	"C07340;D00459"		C25H31ClN2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl	IBBLRJGOOANPTQ-JKVLGAQCSA-N	Yes	NA	474.192	0
10986910	Azatyrosine	C21325		C8H10N2O3	C1=CC(=NC=C1O)CC(C(=O)O)N	YOZSEGPJAXTSFZ-ZETCQYMHSA-N	No	-2.8	182.069	0
91657	Nimustine hydrochloride	"C11276;D01059"		C9H14Cl2N6O2	CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl	KPMKNHGAPDCYLP-UHFFFAOYSA-N	Yes	NA	308.056	0
8752	CALCIUM CYCLAMATE	D02444		C12H24CaN2O6S2	C1CCC(CC1)NS(=O)(=O)[O-].C1CCC(CC1)NS(=O)(=O)[O-].[Ca+2]	UKLJMHXGZUJRTL-UHFFFAOYSA-L	Yes	NA	396.07	0
6093	Niridazole	"D05170;C19268"		C6H6N4O3S	C1CN(C(=O)N1)C2=NC=C(S2)[N+](=O)[O-]	RDXLYGJSWZYTFJ-UHFFFAOYSA-N	No	0.9	214.016	0
172267	5-OH-Dpat			C16H25NO	CCCN(CCC)C1CCC2=C(C1)C=CC=C2O	MDBWEQVKJDMEMK-UHFFFAOYSA-N	No	4.1	247.194	0
5311189	Preclamol			C14H21NO	CCCN1CCCC(C1)C2=CC(=CC=C2)O	HTSNFXAICLXZMA-CYBMUJFWSA-N	No	3	219.162	0
58145	UNII-60LR4NX4AK			C20H26ClN3O	CC(C)(C)C(=O)NC1CC2C(CC3=C(NC4=CC=CC2=C34)Cl)N(C1)C	QXOFQMUQMXGKGQ-NORZTCDRSA-N	No	4.1	359.176	0
10149048	Ala-boroPro			C7H15BN2O3	B(C1CCCN1C(=O)C(C)N)(O)O	WDFZXMUIFGGBQF-WDSKDSINSA-N	No	NA	186.118	0
327044	Mitonafide			C16H15N3O4	CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)[N+](=O)[O-]	XXVLKDRPHSFIIB-UHFFFAOYSA-N	No	2	313.106	0
6442259	Invader			C29H34ClMnN5O4S8Zn	COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC.C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].[Mn+2].[Zn+2]	GPZBSWRPKGUJEJ-FLOJKRJRSA-J	Yes	NA	925.874	0
10370988	Beta-Casomorphin-5			C30H37N5O7	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)NCC(=O)O	PKKIDZFGRQACGB-QORCZRPOSA-N	No	-1.3	579.269	0
130139	108461-05-8			C20H22FN3O3	CN1C2CCC1CN(C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F	ALRZZABRVIYCNY-UHFFFAOYSA-N	No	0	371.165	0
6817	Pyocyanin	C01748		C13H10N2O	CN1C2=CC=CC=C2N=C3C1=CC=CC3=O	YNCMLFHHXWETLD-UHFFFAOYSA-N	No	2	210.079	0
132616	144284-57-1			C20H27N3O6	C1CC(C(=O)N2C(CCCN2C1)C(=O)O)NC(CCC3=CC=C(C=C3)O)C(=O)O	DJJGMVZKUBHPAB-ULQDDVLXSA-N	No	-2.8	405.19	0
114904	Opc 21268			C26H31N3O4	CC(=O)NCCCOC1=CC=C(C=C1)C(=O)N2CCC(CC2)N3C(=O)CCC4=CC=CC=C43	KSNUCNRMDYJBKT-UHFFFAOYSA-N	No	2.6	449.231	0
6438824	L-651896			C18H18O3	C1COC2=CC(=C(C=C21)O)CC=CC3=CC=CC=C3CO	RRKABGWFFMSVQH-ZZXKWVIFSA-N	No	3.3	282.126	0
54260564	5-hydroperoxyeicosatetraenoic acid			C20H32O4	CCCCCCCCCCCC=CC=CC(=CC=CC(=O)O)OO	RDEYORKJEDLLDB-UHFFFAOYSA-N	No	7.1	336.23	0
44630412	Nonasaccharide Glc4Xyl3Gal2			C51H86O43	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)COC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O	GSCHIGXDTVYEEM-UHFFFAOYSA-N	No	-17.3	1386.454	0
44630346	Heptasaccharide			C39H66O33	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)COC6C(C(C(CO6)O)O)O)COC7C(C(C(CO7)O)O)O)O)O)O)O)O)O	PZUPAGRIHCRVKN-UHFFFAOYSA-N	No	-14.2	1062.349	0
5372312	Grifolin		HMDB0030446	C22H32O2	CC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)CCC=C(C)C)O	PZHNKNRPGLTZPO-VZRGJMDUSA-N	No	7.2	328.24	0
129691628	trans-farnesyl-5-methylresorcinol			C22H38O2	CCC(C)CCCC(C)CCCC(C)CC1=C(C=C(C=C1O)C)O	XDIXLNUZHVBHFE-UHFFFAOYSA-N	No	8.5	334.287	0
9874426	Neogrifolin		HMDB0030053	C22H32O2	CC1=CC(=CC(=C1CC=C(C)CCC=C(C)CCC=C(C)C)O)O	JWDIUXFSIWOGDP-VZRGJMDUSA-N	No	7.2	328.24	0
415805	Diazenedicarboxylic acid			C2H2N2O4	C(=O)(N=NC(=O)O)O	USVVENVKYJZFMW-UHFFFAOYSA-N	No	0.3	118.001	0
77857	Boc-Phe-OH			C14H19NO4	CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)O	ZYJPUMXJBDHSIF-NSHDSACASA-N	No	2.2	265.131	0
72019	Luxabendazole			C15H12FN3O5S	COC(=O)NC1=NC2=C(N1)C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)F	ZVIDWFUBDDXAJA-UHFFFAOYSA-N	No	2.7	365.048	0
13393711	O-Desmethylnaproxen			C13H12O3	CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O	XWJUDDGELKXYNO-QMMMGPOBSA-N	No	3	216.079	0
180540	(R)-Ketoprofen			C16H14O3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O	DKYWVDODHFEZIM-LLVKDONJSA-N	No	3.1	254.094	0
15559956	Isolysergic acid			C16H16N2O2	CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O	ZAGRKAFMISFKIO-IINYFYTJSA-N	No	0	268.121	0
5282805	11,14-Eicosadienoic acid			C20H36O2	CCCCCC=CCC=CCCCCCCCCCC(=O)O	XSXIVVZCUAHUJO-AVQMFFATSA-N	No	7.9	308.272	0
218715	A 225			C17H29ClN2O2	CCCCCOC1=CC=C(C=C1)NC(=O)CN(CC)CC.Cl	PHQXNGPGKCOCFD-UHFFFAOYSA-N	Yes	NA	328.192	0
10867033	CHEMBL98604			C10H7N3O	C1=CC=C2C(=C1)C=C3C(=N2)NC(=O)N3	BINWKEIURMBREF-UHFFFAOYSA-N	No	1.2	185.059	0
5376415	piperidino			C5H10N	C1CC[N]CC1	KZKRRZFCAYOXQE-UHFFFAOYSA-N	No	0.8	84.081	0
135409400	anagrelide	D07455	HMDB0014406	C10H7Cl2N3O	C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3	OTBXOEAOVRKTNQ-UHFFFAOYSA-N	No	1.6	254.997	0
101235002	L-Aminocarnitine			C7H17N2O3+	C[N+](C)(C)CC(CC(=O)O)(N)O	SKMSOHALMZCXFM-ZETCQYMHSA-O	No	-4.1	177.124	1
10986	cadmium acetate			C4H6CdO4	CC(=O)[O-].CC(=O)[O-].[Cd+2]	LHQLJMJLROMYRN-UHFFFAOYSA-L	Yes	NA	231.93	0
6097091	NeutralRed			C15H17ClN4	CC1=CC2=[NH+]C3=C(C=C(C=C3)N(C)C)N=C2C=C1N.[Cl-]	PGSADBUBUOPOJS-UHFFFAOYSA-N	Yes	NA	288.114	0
72034	Datelliptium Chloride			C23H28ClN3O	CCN(CC)CC[N+]1=CC2=C(C=C1)C(=C3C(=C2C)C4=C(N3)C=CC(=C4)O)C.[Cl-]	UCICRVXYPSKKJK-UHFFFAOYSA-N	Yes	NA	397.192	0
88527	5-Thio-D-Glucose			C6H12O5S	C(C(C(C(C(C=O)O)O)O)S)O	IJJLRUSZMLMXCN-SLPGGIOYSA-N	No	-2	196.041	0
5281873	CYHALOTHRIN	"C10983;D07762"		C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C	ZXQYGBMAQZUVMI-UNOMPAQXSA-N	No	6.1	449.101	0
24796	Cyclohexaamylose			C36H60O30	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O	HFHDHCJBZVLPGP-JSPYPFAESA-N	No	-12.9	972.317	0
7394	4-Chlorobenzotrifluoride			C7H4ClF3	C1=CC(=CC=C1C(F)(F)F)Cl	QULYNCCPRWKEMF-UHFFFAOYSA-N	No	3.8	179.995	0
11966	tert-Butyl peroxybenzoate			C11H14O3	CC(C)(C)OOC(=O)C1=CC=CC=C1	GJBRNHKUVLOCEB-UHFFFAOYSA-N	No	2.8	194.094	0
15871866	perbenzoate			C7H5O3-	C1=CC=C(C=C1)C(=O)O[O-]	XCRBXWCUXJNEFX-UHFFFAOYSA-M	No	1.5	137.024	-1
51045	Bucindolol			C22H25N3O2	CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O	FBMYKMYQHCBIGU-UHFFFAOYSA-N	No	3.3	363.195	0
23668198	Fenaminosulf	C18937		C8H10N3NaO3S	CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+]	IWDQPCIQCXRBQP-UHFFFAOYSA-M	Yes	NA	251.034	0
8301	TETRAFLUOROETHYLENE	C19299		C2F4	C(=C(F)F)(F)F	BFKJFAAPBSQJPD-UHFFFAOYSA-N	No	1.3	99.994	0
10467502	UNII-Y7Y41ZW429			C16H18N2O	CC1=C(CCC2=C1C=CC(=C2)OC)CC3=CN=CN3	GEXYIIUWEYUZRJ-UHFFFAOYSA-N	No	2.5	254.142	0
6168	ETIMIZOL			C9H14N4O2	CCN1C=NC(=C1C(=O)NC)C(=O)NC	RYRFAMRQBZNEPX-UHFFFAOYSA-N	No	-0.5	210.112	0
53408336	5-(Thiophen-2-yl)-1H-indazole			C11H8N2S	C1=CSC(=C1)C2=CC3=C(C=C2)NN=C3	CJSZFAHQGNTAIW-UHFFFAOYSA-N	No	2.9	200.041	0
73317	O(6)-Methyldeoxyguanosine	C05031		C11H15N5O4	COC1=NC(=NC2=C1N=CN2C3CC(C(O3)CO)O)N	BCKDNMPYCIOBTA-RRKCRQDMSA-N	No	0.1	281.112	0
23961	Thulium			Tm	[Tm]	FRNOGLGSGLTDKL-UHFFFAOYSA-N	No	NA	168.934	0
21826	TRIAMCINOLONE HEXACETONIDE	"C08185;D00985"		C30H41FO7	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)COC(=O)CC(C)(C)C)C)O)F)C)C	TZIZWYVVGLXXFV-FLRHRWPCSA-N	No	4.8	532.284	0
3082664	SCHEMBL4209021			C17H20N5NaO6S	CCCN(CCCS(=O)(=O)[O-])C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)[N+](=O)[O-])O.[Na+]	ZLLMYPVFZJLNKV-UHFFFAOYSA-M	Yes	NA	445.103	0
9956216	Nitro-paps			C17H19N5Na2O6S	CCCN(CCCS(=O)(=O)[O-])C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)[N+](=O)[O-])[O-].[Na+].[Na+]	YGNYDGHRNNUMAZ-UHFFFAOYSA-L	Yes	NA	467.085	0
9997164	12-Epi leukotriene B4			C20H32O4	CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	VNYSSYRCGWBHLG-RYYHSVJXSA-N	No	4.1	336.23	0
171558	AC1L57QD			C13H17Cl3N10O5S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl.C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl	QRDAGKVHMGNVHB-UHFFFAOYSA-N	Yes	NA	561.989	0
169445	CHEMBL194557			C4H13NO6P2	CCCC(N)(P(=O)(O)O)P(=O)(O)O	XLIREHXMRXKQIV-UHFFFAOYSA-N	No	-5.3	233.022	0
15052429	113251-08-4			C11H10ClN3O3	COC1=C(C2=C(C=C(C=C2)N=C(N)N)C(=O)O1)Cl	GGJYUMYNPWNIEZ-UHFFFAOYSA-N	No	0.9	267.041	0
196678	4-Chloro-3-ethoxy-7-guanidinoisocoumarin			C12H12ClN3O3	CCOC1=C(C2=C(C=C(C=C2)N=C(N)N)C(=O)O1)Cl	YFGMFEAGVQMIFH-UHFFFAOYSA-N	No	1.3	281.057	0
13838	Hexamethyldisilazane			C6H19NSi2	C[Si](C)(C)N[Si](C)(C)C	FFUAGWLWBBFQJT-UHFFFAOYSA-N	No	NA	161.106	0
129608	122222-44-0			C17H25NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCCCCCCC(=O)O	KJVKOEVEFLXJES-UHFFFAOYSA-N	No	2.9	323.156	0
8868	ethyl acetoacetate	C03500	HMDB0031216	C6H10O3	CCOC(=O)CC(=O)C	XYIBRDXRRQCHLP-UHFFFAOYSA-N	No	0.2	130.063	0
62274	77094-11-2	C19254	HMDB0029707	C12H12N4	CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C	GMGWMIJIGUYNAY-UHFFFAOYSA-N	No	2	212.106	0
184098	109621-27-4			C12H12N4	CC1=CN=C2C=CC3=C(C2=C1)N=C(N3C)N	CFEPPLAUXZCOJL-UHFFFAOYSA-N	No	1.8	212.106	0
13594	2-CYCLOHEXEN-1-ONE	C02395		C6H8O	C1CC=CC(=O)C1	FWFSEYBSWVRWGL-UHFFFAOYSA-N	No	0.6	96.058	0
3007908	69123-94-0			C9H11FN2O5	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F	UIYWFOZZIZEEKJ-PXBUCIJWSA-N	No	-1	246.065	0
2155	2-AMINOTHIAZOLE	D02479		C3H4N2S	C1=CSC(=N1)N	RAIPHJJURHTUIC-UHFFFAOYSA-N	No	0.4	100.01	0
37425	Imidazole salicylate	D07293		C10H10N2O3	C1=CC=C(C(=C1)C(=O)O)O.C1=CN=CN1	XCHHJFVNQPPLJK-UHFFFAOYSA-N	Yes	NA	206.069	0
9817839	Dehydroevodiamine			C19H15N3O	CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3	VXHNSVKJHXSKKM-UHFFFAOYSA-N	No	2.1	301.122	0
11954041	Moxestrol	C14757		C21H26O3	CC12CC(C3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O)OC	MTMZZIPTQITGCY-OLGWUGKESA-N	No	3	326.188	0
6004	Sulfovinic acid		HMDB0031233	C2H6O4S	CCOS(=O)(=O)O	KIWBPDUYBMNFTB-UHFFFAOYSA-N	No	-0.5	125.999	0
197032	Melarsen			C9H9AsN6Na2O3	C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As](=O)([O-])[O-].[Na+].[Na+]	JNAIKRZHFZIVBS-UHFFFAOYSA-L	Yes	NA	369.975	0
25907	Trimelarsen			C13H11AsK2N6O4S2	C1=CC(=CC=C1NC2=NC(=NC(=N2)N)N)[As]3SC(C(S3)C(=O)[O-])C(=O)[O-].[K+].[K+]	PHCMFHVCRUCADN-UHFFFAOYSA-L	Yes	NA	531.877	0
101921003	Dihydrotrypanothione			C27H49N9O10S2	C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)NC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CNCCCN	SFKSDSJPLZFNJM-VJANTYMQSA-N	No	-9.1	723.304	0
13895197	Didemnin			C57H89N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	KYHUYMLIVQFXRI-XYUQHQMCSA-N	No	5.5	1111.642	0
122651	Didemnin B			C57H89N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	KYHUYMLIVQFXRI-SJPGYWQQSA-N	No	5.5	1111.642	0
5281523	juvenile hormone III	C09694		C16H26O3	CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C	QVJMXSGZTCGLHZ-HONBPKQLSA-N	No	4	266.188	0
23724771	Juvenile hormone III acid	C16504		C15H24O3	CC(=CCCC(=CC(=O)O)C)CCC1C(O1)(C)C	DIAZNFMKLJLDNM-AQAKBEBOSA-N	No	3.7	252.173	0
41610	Heptacaine			C21H35ClN2O3	CCCCCCCOC1=CC=CC=C1NC(=O)OCC[NH+]2CCCCC2.[Cl-]	FPPCQURAUSZVBZ-UHFFFAOYSA-N	Yes	NA	398.234	0
2515	cadralazine	D01804	HMDB0041845	C12H21N5O3	CCN(CC(C)O)C1=NN=C(C=C1)NNC(=O)OCC	QLTVVOATEHFXLT-UHFFFAOYSA-N	No	1	283.164	0
4850	piribedil	D07305		C16H18N4O2	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4	OQDPVLVUJFGPGQ-UHFFFAOYSA-N	No	1.8	298.143	0
65913	Satigrel			C20H19NO4	COC1=CC=C(C=C1)C(=C(CCC(=O)O)C#N)C2=CC=C(C=C2)OC	GRVCTHTXJDYIHB-UHFFFAOYSA-N	No	3.7	337.131	0
5312541	5,11,14,17-Eicosatetraenoic acid			C20H32O2	CCC=CCC=CCC=CCCCCC=CCCCC(=O)O	JDKIKEYFSJUYJZ-MLPCWCQHSA-N	No	6	304.24	0
160268	DUP-654			C17H14O	C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3C=C2)O	CZTSOXCSVFEFIK-UHFFFAOYSA-N	No	4.7	234.104	0
44144474	Sodium taurodihydrofusidate			C33H54NNaO7S	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCCC(C)C)C(=O)NCCS(=O)(=O)[O-])C(=O)C)C)O)C.[Na+]	IWQPOPSAISBUAH-VOVMJQHHSA-M	Yes	NA	631.352	0
19688	Norigest			C27H38O3	CCCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C	APTGJECXMIKIET-NPQQHUBFSA-N	No	6	410.282	0
6857502	Eburnamenine			C19H22N2	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C=C2	VKTOXAGUZWAECL-RBUKOAKNSA-N	No	3.7	278.178	0
181458	MEMANTINE HYDROCHLORIDE	D04905		C12H22ClN	CC12CC3CC(C1)(CC(C3)(C2)N)C.Cl	LDDHMLJTFXJGPI-UHFFFAOYSA-N	Yes	NA	215.144	0
8950	Disodium citrate			C6H6Na2O7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Na+].[Na+]	CEYULKASIQJZGP-UHFFFAOYSA-L	Yes	NA	235.991	0
71257	Girisopam			C18H17ClN2O2	CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC(=CC=C3)Cl	VQYLGVVODFDFNK-UHFFFAOYSA-N	No	3.8	328.098	0
136715715	7-Demethylgirisopam			C17H15ClN2O2	CC1=NN=C(C2=CC(=C(C=C2C1)O)OC)C3=CC(=CC=C3)Cl	AHSJPBFPAVVGDN-UHFFFAOYSA-N	No	3.4	314.082	0
136715716	4'-Hydroxygirisopam			C18H17ClN2O3	CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC(=C(C=C3)O)Cl	IPNSCKJRUZSUNR-UHFFFAOYSA-N	No	3.4	344.093	0
15388533	474070-11-6			C17H15ClN2O3	COC1=C(C=C2C(=C1)CC(=O)NN=C2C3=CC(=CC=C3)Cl)OC	VNWHMPGNXVZAFW-UHFFFAOYSA-N	No	3.2	330.077	0
193586	3-Hydroxynonanal			C9H18O2	CCCCCCC(CC=O)O	QIUBRDMWRLCLRG-UHFFFAOYSA-N	No	1.9	158.131	0
18069	2-Amino-2',5-dichlorobenzophenone			C13H9Cl2NO	C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Cl)N)Cl	KWZYIAJRFJVQDO-UHFFFAOYSA-N	No	4.4	265.006	0
12870	2-Amino-5-chlorobenzophenone			C13H10ClNO	C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)N	ZUWXHHBROGLWNH-UHFFFAOYSA-N	No	3.8	231.045	0
10129898	1-ethoxyethanol			C4H10O2	CCOC(C)O	CAFAOQIVXSSFSY-UHFFFAOYSA-N	No	0.3	90.068	0
10051544	retinyl myristate			C34H56O2	CCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	WIYYXLSPNGTKOH-OGBLRLSYSA-N	No	12.5	496.428	0
8821	ETHYL ACRYLATE	C19238	HMDB0033978	C5H8O2	CCOC(=O)C=C	JIGUQPWFLRLWPJ-UHFFFAOYSA-N	No	1.3	100.052	0
64922	Terlakiren	D03743		C31H48N4O7S	CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)N3CCOCC3)O	UZQBKCWYZBHBOW-YIPNQBBMSA-N	No	3.8	620.324	0
2169	Amosulalol	D07451		C18H24N2O5S	CC1=C(C=C(C=C1)C(CNCCOC2=CC=CC=C2OC)O)S(=O)(=O)N	LVEXHFZHOIWIIP-UHFFFAOYSA-N	No	1.2	380.141	0
45480572	Core oligosaccharide			C27H48O24	C(C1C(C(C(C(O1)OC2C(C(C(OC2C(CO)O)O)O)OC3C(C(C(C(O3)C(CO)O)O)O)OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O)O)O	YWIYRDXYSSEKSJ-WKMBYHCYSA-N	No	-9.8	756.254	0
20055342	IOXAGLATE MEGLUMINE	D04598		C31H38I6N6O13	CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O	HUHDYASLFWQVOL-WZTVWXICSA-N	Yes	NA	1463.677	0
29182	IODAMIDE MEGLUMINE	D01979		C19H28I3N3O9	CC(=O)NCC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I.CNCC(C(C(C(CO)O)O)O)O	UYIPQECISAQMIU-WZTVWXICSA-N	Yes	NA	822.896	0
3723	iodamide	D01376		C12H11I3N2O4	CC(=O)NCC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I	VVDGWALACJEJKG-UHFFFAOYSA-N	No	1.7	627.785	0
6434507	DOLICHOL MONOPHOSPHATE MANNOSE			C106H175O9P	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O	IPAOLVGASNLKMS-WIFKHAHXSA-N	No	33.9	1624.301	0
129641042	transendocardial			C12H18O2	CC1CCC2C(C2(C1C=O)C=O)(C)C	YECSOHLHMYJBEZ-UHFFFAOYSA-N	No	1.9	194.131	0
126166	"3-(2-aminoethyl)-4-methyl-1h-indole-5,6-diol; 2-amino-1-methyl-5h-imidazol-4-one; sulfuric acid"			C15H23N5O7S	CC1=C2C(=CC(=C1O)O)NC=C2CCN.CN1CC(=O)N=C1N.OS(=O)(=O)O	OKAHFCCFNVPTED-UHFFFAOYSA-N	Yes	NA	417.132	0
3081027	NS-1			C19H21NO4	CC(C)C1=CC=C(C=C1)C(=O)NCCOC2=CC=C(C=C2)C(=O)O	ODLDHXPJRGNTPC-UHFFFAOYSA-N	No	3.5	327.147	0
13505813	Ceftazidine			C22H24N6O8S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O.[OH-]	GCZOCVAKBHTGOL-ROMZVAKDSA-N	Yes	NA	564.11	0
174735	Trimix			HeN2O2	[He].N#N.O=O	ZKVLEFBKBNUQHK-UHFFFAOYSA-N	Yes	NA	63.999	0
55445	3-PPP			C14H21NO	CCCN1CCCC(C1)C2=CC(=CC=C2)O	HTSNFXAICLXZMA-UHFFFAOYSA-N	No	3	219.162	0
181461	Iodoaminopotentidine			C26H34IN7O2	C1CCN(CC1)CC2=CC(=CC=C2)OCCCN=C(NCCNC(=O)C3=CC(=C(C=C3)N)I)NC#N	VJTYCMQYDRXNNY-UHFFFAOYSA-N	No	3.2	603.182	0
122259	2-Iodo-N-(pyren-1-yl)acetamide			C18H12INO	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)NC(=O)CI	CVEFIQVNOAJGDW-UHFFFAOYSA-N	No	4.9	384.996	0
11059920	Isosilybin A			C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	FDQAOULAVFHKBX-HKTJVKLFSA-N	No	2.4	482.121	0
73011	DU 6859	C11248		C19H18ClF2N3O3	C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F	PNUZDKCDAWUEGK-RDWQBYKPSA-N	No	0.7	409.1	0
65281	Baciguent			C66H103N17O16S	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4	CLKOFPXJLQSYAH-UHFFFAOYSA-N	No	-4.1	1421.749	0
91550	Glycidamide			C3H5NO2	C1C(O1)C(=O)N	FMAZQSYXRGRESX-UHFFFAOYSA-N	No	-1.2	87.032	0
10783536	UNII-67CP4BC51B			C21H42O3	CCCCCCCCC=CCCCCCCCCOC(CO)CO	NOKZRPRTHPWZDV-KTKRTIGZSA-N	No	6.7	342.313	0
161223	Pglcua		HMDB0010331	C22H42O7	CCCCCCCCCCCCCCCCOC1C(C(C(C(O1)C(=O)O)O)O)O	QFUQXEVPTHAOHS-SXFAUFNYSA-N	No	5.9	418.293	0
1398	65914-84-3			C41H72O5	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	NSXLMTYRMFVYNT-UHFFFAOYSA-N	No	14.3	644.538	0
4746	PERHEXILINE	D08340	HMDB0015207	C19H35N	C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3	CYXKNKQEMFBLER-UHFFFAOYSA-N	No	6.8	277.277	0
10997868	72769-08-5			C7H3ClF2O2	C1=CC2=C(C=C1Cl)OC(O2)(F)F	CVICEEPAFUYBJG-UHFFFAOYSA-N	No	3.1	191.979	0
64990	FddC			C9H12FN3O3	C1C(OC(C1F)N2C=CC(=NC2=O)N)CO	LTDCCBLBAQXNKP-VMHSAVOQSA-N	No	-0.9	229.086	0
108174	Carboxyatractyloside			C31H46O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O	AQFATIOBERWBDY-UHFFFAOYSA-N	No	0.8	770.213	0
56928012	docosapentaenoyl-CoA	C16166		C43H68N7O17P3S	CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	NDRVWKXEWNMEEO-HVGANWHPSA-N	No	1.3	1079.361	0
56927904	(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA	C16165	HMDB0060311	C41H64N7O17P3S	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	JWZLRYCDDXHXDL-LCMHIRPZSA-N	No	0.2	1051.329	0
25245440	(9Z,12Z)-Octadecadienoyl-CoA			C39H62N7O17P3S-4	CCCCCC=CCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	YECLLIMZHNYFCK-RRNJGNTNSA-J	No	0.8	1025.314	-4
129646443	tocopherol phosphate			C29H47O6P	CC1=C(C(=C2C3C4(C(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)OP(=O)(O3)O4)C)O	UTNIHUXXCHXXCR-XOIXRUTMSA-N	No	8.7	522.311	0
54736	O-Demethylencainide			C21H26N2O2	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)O	QMHJFCPHRGVEAF-UHFFFAOYSA-N	No	4	338.199	0
14782	CADMIUM OXIDE			CdO	O=[Cd]	CXKCTMHTOKXKQT-UHFFFAOYSA-N	No	NA	129.898	0
62331	Sudan III	C19527		C22H16N4O	C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O	FHNINJWBTRXEBC-UHFFFAOYSA-N	No	5.9	352.132	0
118984376	Insulin rabbit			C256H381N65O77S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	HHMSPIAOYISBOU-IYQBICMXSA-N	No	-13.5	5791.629	0
65080	Phenyl-beta-D-glucopyranoside	"C03097;C11611"		C12H16O6	C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O	NEZJDVYDSZTRFS-RMPHRYRLSA-N	No	-0.9	256.095	0
129716613	methyl pyridone carboxamide			C7H8N2O2	CNC(=O)N1C=CC=CC1=O	NVMIQRTWOLYCEY-UHFFFAOYSA-N	No	0.6	152.059	0
53943027	pyridone carboxamide			C6H6N2O2	C1=CC(=O)N(C=C1)C(=O)N	IZDSWWYQJKEPQW-UHFFFAOYSA-N	No	0.1	138.043	0
122145	chapso			C32H58N2O8S	CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	GUQQBLRVXOUDTN-XOHPMCGNSA-N	No	1.9	630.391	0
22847476	arabinosyl-pyrimidine			C9H12N2O4	C1C(C(C(C(O1)C2=NC=CC=N2)O)O)O	ZYRPYARSBLLQPT-HBFKVTOISA-N	No	-2.2	212.08	0
71317190	Haloperidol |A-D-Glucuronide			C27H31ClFNO8	C1CN(CCC1(C2=CC=C(C=C2)Cl)OC3C(C(C(C(O3)C(=O)O)O)O)O)CCCC(=O)C4=CC=C(C=C4)F	ZFNLYKVTHNLKNZ-AMWBNRJOSA-N	No	0.2	551.172	0
5150303	Antalin			C10H14CaN2O8	C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Ca+2]	NVTRPRFAWJGJAJ-UHFFFAOYSA-L	Yes	NA	330.038	0
62156	CARFENTANIL	D07620		C24H30N2O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC	YDSDEBIZUNNPOB-UHFFFAOYSA-N	No	3.8	394.226	0
4183	MOPEG sulfate		HMDB0000559	C9H12O7S	COC1=C(C=CC(=C1)C(CO)O)OS(=O)(=O)O	WUFPNASKMLJSND-UHFFFAOYSA-N	No	-0.6	264.03	0
31070	FENAMIPHOS	C18659	HMDB0031787	C13H22NO3PS	CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C	ZCJPOPBZHLUFHF-UHFFFAOYSA-N	No	3.2	303.106	0
103764	3,3'-Dihexyloxacarbocyanine iodide			C29H37IN2O2	CCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC.[I-]	XVLXYDXJEKLXHN-UHFFFAOYSA-M	Yes	NA	572.19	0
30840	LUTEOSKYRIN	C16763		C30H22O12	CC1=CC(=C2C(=C1O)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)C67C(C5O)C(=O)C4=C2O)O)C)O)O)O)O	FAZDYVMEXQHRLI-UHFFFAOYSA-N	No	1.3	574.111	0
16682959	Bi(NO3)3			BiN3O9	[N+](=O)([O-])O[Bi](O[N+](=O)[O-])O[N+](=O)[O-]	PPNKDDZCLDMRHS-UHFFFAOYSA-N	No	NA	394.944	0
4409396	Acetyl-Ser-Asp-Lys-Pro			C20H33N5O9	CC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O	HJDRXEQUFWLOGJ-UHFFFAOYSA-N	No	-5.4	487.228	0
12963	1-Bromo-1-chlorodifluoroethylene			C2BrClF2	C(=C(Cl)Br)(F)F	NBYWEYFBDHRDOS-UHFFFAOYSA-N	No	2.4	175.884	0
3036106	BCDFG			C12H17BrClF2N3O6S	C(CC(=O)O)C(C(=O)NC(CSC(C(Cl)Br)(F)F)C(=O)NCC(=O)O)N	OTVNACHPZVGLNB-KNNPZSQVSA-N	No	-1.9	482.968	0
126701	S-(2-Bromo-2-chloro-1,1-difluoroethyl)-L-cysteine			C5H7BrClF2NO2S	C(C(C(=O)O)N)SC(C(Cl)Br)(F)F	AJZBCQOOORDXSP-PTLFGRINSA-N	No	-0.4	296.904	0
10214657	1,2-Benzenediamine, N,N'-diphenyl-			C18H16N2	C1=CC=C(C=C1)NC2=CC=CC=C2NC3=CC=CC=C3	ZNZCBZJTANSNGL-UHFFFAOYSA-N	No	5	260.131	0
9898958	n-iminoethyl-l-ornithine			C7H15N3O2	C(CC(C(=O)O)NCC=N)CN	GZEWDUYXKDCZJU-LURJTMIESA-N	No	-3.5	173.116	0
5873088	Dioleoylphosphatidic acid		HMDB0031129	C39H73O8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC	MHUWZNTUIIFHAS-XPWSMXQVSA-N	No	13.2	700.504	0
136033680	Poly-ICLC			C26H43N9O21P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O.C(CCNC(=O)O)CN.C(C(=O)O)O	MRYYMYCQXMFJNE-UHFFFAOYSA-N	Yes	NA	879.205	0
27072	bupranolol hydrochloride	D01454		C14H23Cl2NO2	CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O.Cl	WJUUZHQWGKSLIJ-UHFFFAOYSA-N	Yes	NA	307.111	0
11104835	tunicamycin A			C38H62N4O16	CC(C)CCCCCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O	MEYZYGMYMLNUHJ-DIRMKAHISA-N	No	0.2	830.416	0
198429	Labrafil			C43H88O10	CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.C(COCC(COCCO)OCCO)O	OIQOAYVCKAHSEJ-UHFFFAOYSA-N	Yes	NA	764.638	0
92052	56187-37-2			C7H5Cl2NO3	C1=C(C(=O)C(=CN1CC(=O)O)Cl)Cl	MFMXEEQESUEMSB-UHFFFAOYSA-N	No	1.5	220.965	0
129674268	creatinine oxalate			C6H5N3O5	CN1C(=NC(=O)C12OC(=O)C(=O)O2)N	BEZGQSKBCALBGX-UHFFFAOYSA-N	No	-1.2	199.023	0
446200	Poly(uridylic acid)			C27H34N6O22P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)CO)O)O	IYXZIOHPRWAHRB-GDDMVZOWSA-N	No	-8.8	856.12	0
31264	PARALDEHYDE	"C07834;D00705"	HMDB0032456	C6H12O3	CC1OC(OC(O1)C)C	SQYNKIJPMDEDEG-UHFFFAOYSA-N	No	0.7	132.079	0
129717294	calcium gluconate magnesium			C24H44CaMgO28	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Mg+2].[Ca+2]	QDQNUICCHNDXPG-MLBGHZOFSA-J	Yes	NA	844.15	0
129373222	cyclic Melatonin		HMDB0060811	C13H14N2O2	CC(=O)N1CCC2=C1NC3=C2C=C(C=C3)OC	ZQJVLSOGSIIBCF-UHFFFAOYSA-N	No	1.7	230.106	0
637497	(R)-(-)-1,3-Butanediol			C4H10O2	CC(CCO)O	PUPZLCDOIYMWBV-SCSAIBSYSA-N	No	-0.4	90.068	0
22151176	26264-54-0			C6H8Cl6	CCCC(C(C(Cl)(Cl)Cl)(Cl)Cl)Cl	NGIPHSLFEODPTK-UHFFFAOYSA-N	No	5.1	291.873	0
24825	NICKEL FLUORIDE			F2Ni	F[Ni]F	DBJLJFTWODWSOF-UHFFFAOYSA-L	No	NA	95.932	0
159331	Thevetin			C42H66O18	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	GZVMBXDQUQRICT-TZNWHQCUSA-N	No	-1.6	858.425	0
441850	Thevetin B	C08856		C42H66O18	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	GZVMBXDQUQRICT-RCGIHWJFSA-N	No	-1.6	858.425	0
3401	flutrimazole	D07193		C22H16F2N2	C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=CC=C3F)N4C=CN=C4	QHMWCHQXCUNUAK-UHFFFAOYSA-N	No	4.6	346.128	0
7370	BENZENESULFONAMIDE			C6H7NO2S	C1=CC=C(C=C1)S(=O)(=O)N	KHBQMWCZKVMBLN-UHFFFAOYSA-N	No	0.3	157.02	0
23683938	SODIUM ERYTHORBATE			C6H7NaO6	C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]	PPASLZSBLFJQEF-RKJRWTFHSA-M	Yes	NA	198.014	0
656673	chromomycin a3	"C13569;D02062"		C57H82O26	CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O	ZYVSOIYQKUDENJ-WKSBCEQHSA-N	No	2.3	1182.509	0
101636142	Petersaponin I			C92H132O40	CCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C6(C5CC(C(C6OC(=O)C)OC7C(C(C(CO7)OC(=O)C(=CC)C)OC(=O)C(C)C(C)OC(=O)C(=CC)C)OC(=O)C)(C)C)COC(=O)C)O)C)C)C)OC8C(C(C(C(O8)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC9C(C(C(C(O9)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O	YDDVJVNVJWDITB-JQVWCIMJSA-N	No	8.3	1876.829	0
135542225	UNII-MV5B51Z0LN			C41H56N4O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)O)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	KUJZTIJOBQNKDR-OACVHIRKSA-N	No	4.3	780.395	0
17409	Reactive Blue 19			C22H16N2Na2O11S3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+]	KUIXZSYWBHSYCN-UHFFFAOYSA-L	Yes	NA	625.971	0
6419898	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-JMRHEKERSA-N	No	2.1	842.514	0
36273	Mecillinam	"D02888;C21545"	HMDB0015294	C15H23N3O3S	CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)O)C	BWWVAEOLVKTZFQ-NTZNESFSSA-N	No	2.1	325.146	0
7128	Methyl isoeugenol			C11H14O2	CC=CC1=CC(=C(C=C1)OC)OC	NNWHUJCUHAELCL-UHFFFAOYSA-N	No	2.5	178.099	0
853433	Isoeugenol	C10469	HMDB0005802	C10H12O2	CC=CC1=CC(=C(C=C1)O)OC	BJIOGJUNALELMI-ONEGZZNKSA-N	No	2.6	164.084	0
3026184	AC1MHGU2			C16H27ClN2O2	CCCCOC1=CC=C(C=C1)NC(=O)CN(CC)CC.Cl	YJJBGRXZHGAIGV-UHFFFAOYSA-N	Yes	NA	314.176	0
7903	1-NITROPROPANE			C3H7NO2	CCC[N+](=O)[O-]	JSZOAYXJRCEYSX-UHFFFAOYSA-N	No	0.9	89.048	0
6235	TRIAZIQUONE	"D07254;C19542"		C12H13N3O2	C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4	PXSOHRWMIRDKMP-UHFFFAOYSA-N	No	-0.1	231.101	0
135618175	DIBUTYRYL CYCLIC GMP			C18H24N5O9P	CCCC(=O)NC1=NC2=C(C(=O)N1)N=CN2C3C4C(C(O3)COC(=O)CCC)OP(=O)(O4)O	QYBMFOHWPCKWQB-KRQFVHPKSA-N	No	-1	485.131	0
65824	Ronactolol			C20H26N2O4	CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)OC)O	BPNZFFWEUGGXMC-UHFFFAOYSA-N	No	2.4	358.189	0
5256658	aminopropanol			C3H9NO	CCC(N)O	MXZROAOUCUVNHX-UHFFFAOYSA-N	No	-0.3	75.068	0
44150691	DARVOCET-N 100			C40H46N2O7S	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.CC(=O)NC1=CC=C(C=C1)O.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O	TUDKHASXBPBVOK-VGHSCWAPSA-N	Yes	NA	698.303	0
128830	Perfluoro-N-methyldecahydroisoquinoline			C10F19N	C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(N(C(C2(F)F)(F)F)C(F)(F)F)(F)F)F)F	MRQNKLRMROXHTI-UHFFFAOYSA-N	No	6.4	494.973	0
67645	Perfluorotripropylamine			C9F21N	C(C(N(C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F	JAJLKEVKNDUJBG-UHFFFAOYSA-N	No	7.9	520.97	0
135409383	tetrahydrobiopterin		HMDB0000787	C9H15N5O3	CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O	FNKQXYHWGSIFBK-BYAPIUGTSA-N	No	-1.9	241.117	0
54456	1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol		HMDB0005199	C10H13NO2	CC1C2=CC(=C(C=C2CCN1)O)O	IBRKLUSXDYATLG-UHFFFAOYSA-N	No	1	179.095	0
24203533	QUINOLONE DERIVATIVE			C31H28ClFN6O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CC(=NNC(=O)C5=CC=NC=C5)C6=CC=C(C=C6)Cl)F)C(=O)O	BTRMGLDECLIELW-MDAYZVFASA-N	No	1.8	602.184	0
160145	27280-85-9			C13H17NO8	CC1=NC=C(C(=C1O)CO)CO.C(CC(=O)O)C(=O)C(=O)O	MLAUVUHGQARGDU-UHFFFAOYSA-N	Yes	NA	315.095	0
481	fructose-1-phosphate			C6H13O9P	C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O	ZKLLSNQJRLJIGT-UHFFFAOYSA-N	No	-4.3	260.03	0
131642	4b,5,9b,10-tetrahydroindeno[1,2-b]indole			C15H13N	C1C2C(C3=CC=CC=C31)NC4=CC=CC=C24	AABLMOXKAOXTGJ-UHFFFAOYSA-N	No	3.3	207.105	0
134824925	acetyl-Ala-Arg-Val-Arg-Arg-Ala-Asn-Ser-Phe-Leu			C53H90N20O14	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C	FNIBZWNGIHMDOJ-NVTQFLGJSA-N	No	-5	1230.695	0
67147	1,1,3,3-Tetraethoxypropane			C11H24O4	CCOC(CC(OCC)OCC)OCC	KVJHGPAAOUGYJX-UHFFFAOYSA-N	No	1.8	220.167	0
9878	fluorometholone	D01367	HMDB0014469	C22H29FO4	CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O	FAOZLTXFLGPHNG-KNAQIMQKSA-N	No	2	376.205	0
78016	4-O-Methylgallic acid		HMDB0013198	C8H8O5	COC1=C(C=C(C=C1O)C(=O)O)O	UBXDWYFLYYJQFR-UHFFFAOYSA-N	No	1	184.037	0
175647	cefotiam hexetil hydrochloride	D01415		C27H39Cl2N9O7S3	CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5.Cl.Cl	FFSANQNELHESQJ-LWBICVDYSA-N	Yes	NA	767.151	0
10423	Oxetane			C3H6O	C1COC1	AHHWIHXENZJRFG-UHFFFAOYSA-N	No	-0.1	58.042	0
175978	Clofibric acid-coa			C31H45ClN7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(C)(C)OC4=CC=C(C=C4)Cl)O	YCMNRTMIKDPOSZ-VXAHOBLNSA-N	No	-2.7	963.144	0
3081634	Nafenopin-coenzyme A			C41H56N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(C)(C)OC4=CC=C(C=C4)C5CCCC6=CC=CC=C56)O	MUIWZLHYOXABMT-WFSMWQGZSA-N	No	-0.5	1059.262	0
129680835	salicylate oxygen			C14H10O7	C1=CC=C(C(=C1)C(=O)OOOC(=O)C2=CC=CC=C2O)O	GMCDJVVPRQWFCZ-UHFFFAOYSA-N	No	4	290.043	0
6453952	Suberylglycine		HMDB0000953	C10H17NO5	C(CCCC(=O)O)CCC(=O)NCC(=O)O	HXATVKDSYDWTCX-UHFFFAOYSA-N	No	0.4	231.111	0
105078	Ethyl beta-carboline-3-carboxylate			C14H12N2O2	CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	KOVRZNUMIKACTB-UHFFFAOYSA-N	No	2.9	240.09	0
9665	Trifluoroethylene			C2HF3	C(=C(F)F)F	MIZLGWKEZAPEFJ-UHFFFAOYSA-N	No	1	82.003	0
83831	Biotinamide	C01893		C10H17N3O2S	C1C2C(C(S1)CCCCC(=O)N)NC(=O)N2	XFLVBMBRLSCJAI-ZKWXMUAHSA-N	No	-0.3	243.104	0
169721	35853-50-0		HMDB0060726	C12H5F6NO2	C1=CC2=C(C(=C1)C(F)(F)F)N=C(C=C2C(=O)O)C(F)(F)F	QJTJIQBSZLFWFS-UHFFFAOYSA-N	No	3.5	309.022	0
133337	2-Vinyl-4H-1,3-dithiin		HMDB0034901	C6H8S2	C=CC1SCC=CS1	XUKBDTUPIIADOP-UHFFFAOYSA-N	No	2.3	144.007	0
65863	Sertaconazole	D06883	HMDB0015284	C20H15Cl3N2OS	C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl	JLGKQTAYUIMGRK-UHFFFAOYSA-N	No	6.3	435.997	0
84028	Sporeamicin A			C37H63NO12	CCC1C2(C(=O)C(=C(O2)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)C	SZZIJYBWFJCYOX-OWJHGTNRSA-N	No	4	713.435	0
68861	Dienogest	D03799		C20H25NO2	CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O	AZFLJNIPTRTECV-FUMNGEBKSA-N	No	1.8	311.189	0
16683018	Aluminium trilactate	D01424		C9H15AlO9	CC(C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O)O	VXYADVIJALMOEQ-UHFFFAOYSA-K	No	NA	294.053	0
9861977	Iron lactate			C9H15FeO9	CC(C(=O)[O-])O.CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Fe+3]	YNVZDODIHZTHOZ-UHFFFAOYSA-K	Yes	NA	323.007	0
5702702	3,3'-Dihexyloxacarbocyanine iodide			C29H37IN2O2	CCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC.[I-]	XVLXYDXJEKLXHN-UHFFFAOYSA-M	Yes	NA	572.19	0
6053	Dimethyl Yellow	C03764	HMDB0032141	C14H15N3	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2	JCYPECIVGRXBMO-UHFFFAOYSA-N	No	4.6	225.127	0
69114252	clofibrate gemfibrozil			C27H37ClO6	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl.CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	DLBIZBBUSXXNKY-UHFFFAOYSA-N	Yes	NA	492.228	0
104152	L-Lysine acetate	D02278		C8H18N2O4	CC(=O)O.C(CCN)CC(C(=O)O)N	RRNJROHIFSLGRA-JEDNCBNOSA-N	Yes	NA	206.127	0
10101269	Gastrodenol	D07587		C12H10BiK3O14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+].[Bi+3]	ZQUAVILLCXTKTF-UHFFFAOYSA-H	Yes	NA	703.879	0
3081526	Isocyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)OC(C(C(=O)N1)NC)C(C)CC=CC)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	QEKLELUAISGHEL-UHFFFAOYSA-N	No	7.6	1201.841	0
54419315	Pregnene			C21H34	CC12CCCCC1CCC3C2CCC4(C3CCC4C=C)C	VZRAKVPDZIQRGT-WZBAXQLOSA-N	No	8	286.266	0
5365671	2-CHLOROETHYL LINOLEATE			C20H35ClO2	CCCCCC=CCC=CCCCCCCCC(=O)OCCCl	JFNBJTDMUIDJBU-HZJYTTRNSA-N	No	7.5	342.233	0
5967	Chlorhexidine acetate			C26H38Cl2N10O4	CC(=O)O.CC(=O)O.C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl	WDRFFJWBUDTUCA-UHFFFAOYSA-N	Yes	NA	624.245	0
6437359	S-(1,2-Dichlorovinyl)glutathione	C14868	HMDB0060504	C12H17Cl2N3O6S	C(CC(=O)NC(CSC(=CCl)Cl)C(=O)NCC(=O)O)C(C(=O)O)N	IXARYIJEQUJTIZ-KWRIXSAHSA-N	No	-2.5	401.022	0
9898814	DOXYL			C5H10NO2	CC1(COCN1[O])C	DCXJOVUZENRYSH-UHFFFAOYSA-N	No	0.1	116.071	0
11178	ZINC STEARATE	D06370		C36H70O4Zn	CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]	XOOUIPVCVHRTMJ-UHFFFAOYSA-L	Yes	NA	630.457	0
84815	D-Methionine	C00855		C5H11NO2S	CSCCC(C(=O)O)N	FFEARJCKVFRZRR-SCSAIBSYSA-N	No	-1.9	149.051	0
107650	S-Ethylglutathione			C12H21N3O6S	CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	HMFDVPSBWOHOAP-YUMQZZPRSA-N	No	-3.8	335.115	0
26623	Mercuric ion	C00703	HMDB0003625	Hg+2	[Hg+2]	BQPIGGFYSBELGY-UHFFFAOYSA-N	No	NA	201.971	2
77992	Frovatriptan	D07997	HMDB0015133	C14H17N3O	CNC1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N	XPSQPHWEGNHMSK-SECBINFHSA-N	No	1.2	243.137	0
159651	Carboxytolbutamide		HMDB0041849	C12H16N2O5S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C(=O)O	GCMVATDSSHTCOS-UHFFFAOYSA-N	No	1.7	300.078	0
129630437	succinyl-alanyl-alanyl-prolyl-phenylalanyl-p-nitroanilide			C56H66N12O22	C1CC(N(C1)OC(=O)C(COC(=O)C(CC(=O)CCC(=O)CC(C(=O)OCC(C(=O)ON2CCCC2C(=O)OC3=CC=CC=C3CC(C(=O)ONC4=CC=C(C=C4)[N+](=O)[O-])N)N)N)N)N)C(=O)OC5=CC=CC=C5CC(C(=O)ONC6=CC=C(C=C6)[N+](=O)[O-])N	GDUZPLZJJCPOAE-UHFFFAOYSA-N	No	3	1258.441	0
137235220	folate-zinc			C38H38N14O12Zn	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.[Zn]	LKGXFZPTLUOVIZ-NMFAMCKASA-N	Yes	NA	946.209	0
4297684	1-(2-aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide			C13H16N4O4	C1CC(N(C1)C(=O)CN)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	NCOCKEVUJUIWRX-UHFFFAOYSA-N	No	0.1	292.117	0
13101	793-24-8			C18H24N2	CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2	ZZMVLMVFYMGSMY-UHFFFAOYSA-N	No	5.6	268.194	0
9919874	D-Phe-Cys-Tyr-D-Trp-Lys-Val-Cys-Trp-NH2			C57H72N12O9S2	CC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CS)NC(=O)C(CC6=CC=CC=C6)N	KGLGUDHEKBYBDR-DOUNNPEJSA-N	No	3.7	1132.499	0
13706	4-Nitro-L-phenylalanine			C9H10N2O4	C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]	GTVVZTAFGPQSPC-QMMMGPOBSA-N	No	-1.2	210.064	0
71927	amezinium			C11H12N3O+	COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2	VXROHTDSRBRJLN-UHFFFAOYSA-O	No	1.8	202.098	1
132493	142647-87-8			C38H48N2O4	CC1=CC(=C(C(=C1)CN(CCN(CC2=CC(=CC(=C2O)C)C)CC3=CC(=CC(=C3O)C)C)CC4=CC(=CC(=C4O)C)C)O)C	FNSFHANOBGBGJP-UHFFFAOYSA-N	No	7.8	596.361	0
61112	3,3-DICHLORO-1,1,1,2,2-PENTAFLUOROPROPANE			C3HCl2F5	C(C(C(F)(F)F)(F)F)(Cl)Cl	COAUHYBSXMIJDK-UHFFFAOYSA-N	No	3.4	201.938	0
62353	1,3-Dichloro-1,1,2,2,3-pentafluoropropane			C3HCl2F5	C(C(C(F)(F)Cl)(F)F)(F)Cl	UJIGKESMIPTWJH-UHFFFAOYSA-N	No	3.4	201.938	0
11504	4-ETHYLANILINE			C8H11N	CCC1=CC=C(C=C1)N	HRXZRAXKKNUKRF-UHFFFAOYSA-N	No	2	121.089	0
16072318	Sandalwood oil			C30H48O2	CC(=CCCC1(C2CCC(C2)C1=C)C)CO.CC(=CCCC1(C2CC3C1(C3C2)C)C)CO	MDCTURIGCBTRQI-DYLPIWLKSA-N	Yes	NA	440.365	0
5281531	a-santalol	C09719	HMDB0034940	C15H24O	CC(=CCCC1(C2CC3C1(C3C2)C)C)CO	PDEQKAVEYSOLJX-YHYXMXQVSA-N	No	4	220.183	0
6857681	beta-SANTALOL		HMDB0036716	C15H24O	CC(=CCCC1(C2CCC(C2)C1=C)C)CO	OJYKYCDSGQGTRJ-GQYWAMEOSA-N	No	4	220.183	0
94164	alpha-Santalene		HMDB0034939	C15H24	CC(=CCCC1(C2CC3C1(C3C2)C)C)C	KWFJIXPIFLVMPM-UHFFFAOYSA-N	No	5.2	204.188	0
9990192	4-Methylmexiletine			C12H19NO	CC1=CC(=C(C(=C1)C)OCC(C)N)C	QDZOEZPRNQIPHY-UHFFFAOYSA-N	No	2.5	193.147	0
1533	4-METHYLPYRIDIN-2-AMINE			C6H8N2	CC1=CC(=NC=C1)N	ORLGLBZRQYOWNA-UHFFFAOYSA-N	No	0.6	108.069	0
24244	METOCURINE IODIDE	D00761		C40H48I2N2O6	C[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C.[I-].[I-]	DIGFQJFCDPKEPF-OIUSMDOTSA-L	Yes	NA	906.16	0
18678991	ditrifluoromethyl benzamide			C9H5F6NO	C1=CC(=C(C(=C1)C(F)(F)F)C(F)(F)F)C(=O)N	MTKFBCYEWUMSAQ-UHFFFAOYSA-N	No	1.6	257.028	0
73697	1518-16-7			C12H4N4	C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N	PCCVSPMFGIFTHU-UHFFFAOYSA-N	No	1	204.044	0
23663937	OKY-1581			C16H14NNaO2	CC(=CC1=CC=C(C=C1)CC2=CN=CC=C2)C(=O)[O-].[Na+]	ZAPOSLLMEZKFQS-NBYYMMLRSA-M	Yes	NA	275.092	0
118144	Stercobilin			C33H46N4O6	CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C	TYOWQSLRVAUSMI-UHFFFAOYSA-N	No	2.8	594.342	0
139474	BW 443C			C35H50N10O12	CC(=O)O.CC(=O)O.C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])N)C(=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=C(C=C3)O)N	BXIXBSNBJITKTA-XUGSSHSWSA-N	Yes	NA	802.361	0
5748235	N-Methylnalorphine			C20H24NO3+	C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O)CC=C	HJDWPCLBBHHTIG-NNJWZEOZSA-O	No	1.4	326.176	1
170190	Aluminum magnesium hydroxide			AlH5MgO5	[OH-].[OH-].[OH-].[OH-].[OH-].[Mg+2].[Al+3]	RJZNFXWQRHAVBP-UHFFFAOYSA-I	Yes	NA	135.98	0
82153	flunisolide	C07005	HMDB0014326	C24H31FO6	CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C	XSFJVAJPIHIPKU-XWCQMRHXSA-N	No	2.5	434.21	0
174617	Zinc monoglycerolate			C3H8O3Zn	C(C(CO)O)O.[Zn]	LRGQZEKJTHEMOJ-UHFFFAOYSA-N	Yes	NA	155.976	0
44345146	CHEMBL117003			C9H14N2O6	C1C(C(C(C(C12C(=O)NC(=O)N2)O)O)O)CO	QAHZIGHCEBUNGT-QMGFNSACSA-N	No	-2.8	246.085	0
65673	Imirestat			C15H8F2N2O2	C1=CC2=C(C=C1F)C3(C4=C2C=CC(=C4)F)C(=O)NC(=O)N3	QCCHBHSAIQIQGO-UHFFFAOYSA-N	No	2	286.055	0
16149343	175606-05-0			C64H36	C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=C5C=CC6=C7C=CC8=C9C(=C1C=CC=CC1=C(C9=C1C8=C7C(=C3C6=C5C(=C24)C=C3)C=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1	WPPDXAHGCGPUPK-UHFFFAOYSA-N	No	8.6	804.282	0
62993	Nogest			C44H58O6	CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	YSZHJUWOONGQGP-YOIZPZDGSA-N	Yes	NA	682.423	0
72352	135525-71-2			C17H18N2O2	CCC1=C(NC(=O)C(=C1)CCC2=NC3=CC=CC=C3O2)C	MHUVLRNBDLFMHQ-UHFFFAOYSA-N	No	3	282.137	0
26124	QUINALPHOS	C11030		C12H15N2O3PS	CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1	JYQUHIFYBATCCY-UHFFFAOYSA-N	No	4.4	298.054	0
163052	Ro-12-5637			C13H17ClN2O3	C1COCC[N+]1(CCNC(=O)C2=CC=C(C=C2)Cl)[O-]	CJTZZADPEGGIMM-UHFFFAOYSA-N	No	1.5	284.093	0
161468	Hdopnp			C16H24O7	C1C(C(C(C1=O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O	ZJAZCYLYLVCSNH-JHJVBQTASA-N	No	-0.6	328.152	0
4744	PERAZINE	C16903		C20H25N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42	WEYVCQFUGFRXOM-UHFFFAOYSA-N	No	4.1	339.177	0
59802	S-8666			C11H11Cl2NO5S	CN(C)S(=O)(=O)C1=C(C(=C2C(=C1)CC(O2)C(=O)O)Cl)Cl	ZTFUDCAAHOVUPH-UHFFFAOYSA-N	No	2	338.973	0
92863	L-Penicillamine			C5H11NO2S	CC(C)(C(C(=O)O)N)S	VVNCNSJFMMFHPL-GSVOUGTGSA-N	No	-1.8	149.051	0
65499	Lofentanil			C25H32N2O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2C)CCC3=CC=CC=C3)C(=O)OC	IMYHGORQCPYVBZ-NBGIEHNGSA-N	No	4.2	408.241	0
164903	Ro 20683			C19H25BrN2O2	CN(C)C(=O)OC1=C(C=C(C=C1)C2=CC=CC=C2)C[N+](C)(C)C.[Br-]	BKQQATFNHNQNJL-UHFFFAOYSA-M	Yes	NA	392.11	0
195570	Decaplanin			C72H86ClN9O28	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC=C(O4)C=C1)OC1CC(C(C(O1)C)O)(C)N)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)O)O)O	SJSZMXQSCZCGFO-UHFFFAOYSA-N	No	-4.3	1559.527	0
26197	18656-38-7			C36H72NO8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	CITHEXJVPOWHKC-UHFFFAOYSA-N	No	11.3	677.5	0
65754	Brobactam			C8H10BrNO3S	CC1(C(N2C(S1)C(C2=O)Br)C(=O)O)C	DAVPSCAAXXVSFU-ALEPSDHESA-N	No	1.9	278.956	0
5353272	12-Hete			C20H32O3	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O	ZNHVWPKMFKADKW-GIZKKEBHSA-N	No	5.2	320.235	0
22664855	difluoroquinolone			C9H5F2NO	C1=CC=C2C(=C1)C(=C(C(=O)N2)F)F	SDNUSNYVSDILFK-UHFFFAOYSA-N	No	1.5	181.034	0
4366	CHEMBL312870			C7H16N4O2	CN=C(N)NCCCC(C(=O)O)N	NTNWOCRCBQPEKQ-UHFFFAOYSA-N	No	-4.1	188.127	0
37249	2,2',3,3',5,5'-HEXACHLOROBIPHENYL	C14367		C12H4Cl6	C1=C(C=C(C(=C1Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl)Cl	AJKLKINFZLWHQE-UHFFFAOYSA-N	No	7.1	359.841	0
147052	Proglycosyn			C13H15BrN2O2	C[N+]1=CN(C=C1)CC(=O)C2=CC(=CC=C2)OC.[Br-]	LDFPYRMYXCBYSZ-UHFFFAOYSA-M	Yes	NA	310.032	0
162242	7-Hydroxyamoxapine		HMDB0060799	C17H16ClN3O2	C1CN(CCN1)C2=NC3=C(C=C(C=C3)O)OC4=C2C=C(C=C4)Cl	MEUGUMOVYNSGEW-UHFFFAOYSA-N	No	2.2	329.093	0
43656	8-Hydroxyamoxapine		HMDB0060801	C17H16ClN3O2	C1CN(CCN1)C2=NC3=C(C=CC(=C3)O)OC4=C2C=C(C=C4)Cl	QDWNOKXUZTYVGO-UHFFFAOYSA-N	No	2.2	329.093	0
146138	BY-1949			C16H13NO4	CC1=NC2=C(C=CC(=C2)C(=O)O)OC3=C1C=CC(=C3)OC	JTZGDJSJVQONAV-UHFFFAOYSA-N	No	2.4	283.084	0
72293	Phorbol 12,13-diacetate			C24H32O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C	OMHXSAMFEJVCPT-XQOWHXTBSA-N	No	0.3	448.21	0
15991574	beta-Hydroxyasparagine	C20631		C4H8N2O4	C(C(C(=O)N)O)(C(=O)O)N	VQTLPSCRBFYDNX-LWMBPPNESA-N	No	-5.1	148.048	0
1346	1-(2-Methoxyphenyl)piperazine			C11H16N2O	COC1=CC=CC=C1N2CCNCC2	VNZLQLYBRIOLFZ-UHFFFAOYSA-N	No	1.4	192.126	0
57952	cibenzoline succinate	D01455		C22H24N2O4	C1CN=C(N1)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4.C(CC(=O)O)C(=O)O	XFUIOIWYMHEPIE-UHFFFAOYSA-N	Yes	NA	380.174	0
102213	2'-O-Methyladenosine			C11H15N5O4	COC1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O	FPUGCISOLXNPPC-IOSLPCCCSA-N	No	-0.5	281.112	0
85627952	Triclabendazole sulphoxide			C14H9Cl3N2OS	CS(=O)C1=NC2=C(N1)C=C(C(=C2)C3=C(C(=CC=C3)Cl)Cl)Cl	HCKJEWUCJXITSM-UHFFFAOYSA-N	No	4.5	357.95	0
41643	Butibufen			C14H20O2	CCC(C1=CC=C(C=C1)CC(C)C)C(=O)O	UULSXYSSHHRCQK-UHFFFAOYSA-N	No	3.9	220.146	0
71581014	(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA			C41H60N7O17P3S-4	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	JWZLRYCDDXHXDL-LCMHIRPZSA-J	No	-0.2	1047.298	-4
10802	Pyrithiamin			C14H20Br2N4O	CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.Br.[Br-]	DMVBWVASDWGFNH-UHFFFAOYSA-M	Yes	NA	419.998	0
8681	Hydroxythiamine			C12H16ClN3O2S	CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Cl-]	RNUAEUWXRHCGKX-UHFFFAOYSA-N	Yes	NA	301.065	0
193414	2-Amino-4-hydroxybenzenesulfonic acid			C6H7NO4S	C1=CC(=C(C=C1O)N)S(=O)(=O)O	BYMZHAPPSICVQH-UHFFFAOYSA-N	No	-0.7	189.01	0
135410865	Gdp(beta-S)			C10H15N5O10P2S	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N	QJXJXBXFIOTYHB-UUOKFMHZSA-N	No	-2.9	459.001	0
316205	phenylacetic anhydride			C16H14O3	C1=CC=C(C=C1)CC(=O)OC(=O)CC2=CC=CC=C2	JAUFWTSSYRTLLB-UHFFFAOYSA-N	No	3.1	254.094	0
77731	Tris(2-aminoethyl)amine			C6H18N4	C(CN(CCN)CCN)N	MBYLVOKEDDQJDY-UHFFFAOYSA-N	No	-2.6	146.153	0
6438338	volkensin			C33H44O9	CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(OC5CC(C(=C5C4(C3O)C)C)C6=COC=C6)O)C)C)OC(=O)C	KQNNSYZQMSOOQH-GLDAUDTLSA-N	No	3.3	584.299	0
135409852	Glyoxime			C2H4N2O2	C(=NO)C=NO	LJHFIVQEAFAURQ-ZPUQHVIOSA-N	No	0.1	88.027	0
53477756	GLCA-Sul		HMDB0002639	C26H43NO7S	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C	FHXBAFXQVZOILS-JWOIRZCRSA-N	No	5.2	513.276	0
5282414	Dimethindene maleate	D01343		C24H28N2O4	CC(C1=CC=CC=N1)C2=C(CC3=CC=CC=C32)CCN(C)C.C(=CC(=O)O)C(=O)O	SWECWXGUJQLXJF-BTJKTKAUSA-N	Yes	NA	408.205	0
5901	6-AZAURIDINE			C8H11N3O6	C1=NN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	WYXSYVWAUAUWLD-SHUUEZRQSA-N	No	-2.1	245.065	0
123982	kelatorphan			C14H18N2O5	CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)CC(=O)NO	OJCFZTVYDSKXNM-GXSJLCMTSA-N	No	0.2	294.122	0
86473	Aminoglutethimide phosphate			C13H19N2O6P	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N.OP(=O)(O)O	TXHYGJUNRXVGNI-UHFFFAOYSA-N	Yes	NA	330.098	0
20966	OCHRATOXIN B			C20H19NO6	CC1CC2=C(C(=C(C=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)O)O)C(=O)O1	DAEYIVCTQUFNTM-ABAIWWIYSA-N	No	4.1	369.121	0
159384	Cobalt aluminate			Al2Co2O5	[O-2].[O-2].[O-2].[O-2].[O-2].[Al+3].[Al+3].[Co+2].[Co+2]	CRHLEZORXKQUEI-UHFFFAOYSA-N	Yes	NA	251.804	0
114790	Aluminate			AlH4O4-	[OH-].[OH-].[OH-].[OH-].[Al+3]	SMYKVLBUSSNXMV-UHFFFAOYSA-J	Yes	NA	94.992	-1
56941092	12259-06-2			CoZn	[Co].[Zn]	HSSJULAPNNGXFW-UHFFFAOYSA-N	Yes	NA	122.862	0
2343	benzthiazide	"C07759;D00651"	HMDB0014702	C15H14ClN3O4S3	C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N	NDTSRXAMMQDVSW-UHFFFAOYSA-N	No	1.7	430.983	0
8200	TETRAETHYLENE GLYCOL		HMDB0094708	C8H18O5	C(COCCOCCOCCO)O	UWHCKJMYHZGTIT-UHFFFAOYSA-N	No	-1.6	194.115	0
8925	Tetraglyme			C10H22O5	COCCOCCOCCOCCOC	ZUHZGEOKBKGPSW-UHFFFAOYSA-N	No	-0.7	222.147	0
8071	1,2-DIMETHOXYETHANE			C4H10O2	COCCOC	XTHFKEDIFFGKHM-UHFFFAOYSA-N	No	-0.2	90.068	0
126394	4-sulfoxyphenylacetyl dehydroalanine			C11H11NO7S	C=C(C(=O)O)NC(=O)CC1=CC=C(C=C1)OS(=O)(=O)O	BTLKSOMRDDBUNH-UHFFFAOYSA-N	No	0.4	301.026	0
23966	Americium			Am	[Am]	LXQXZNRPTYVCNG-UHFFFAOYSA-N	No	NA	243.061	0
23681217	Sodium barbital			C8H11N2NaO3	CCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+]	RGHFKWPGWBFQLN-UHFFFAOYSA-M	Yes	NA	206.067	0
71454116	Laidlomycin			C37H62O12	CCC(=O)OC(C(C)C1C(C(CC2(O1)CCC(O2)(C)C3CCC(O3)(C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C)O)C)C(C)C(=O)O	ZNBNBTIDJSKEAM-NISBWGIBSA-N	No	4.1	698.424	0
3036964	Lysocellin			C34H60O10	CCC(C1C(CC(O1)(C)C2(C(CC(O2)(CC)C(CC)O)C)O)C)C(=O)C(C)C(C(C)C3C(CC(C(O3)CC(=O)OO)C)C)O	QYWGMFHIXAJJEG-KAENHNMNSA-N	No	4.8	628.419	0
64949	Propamidine	D07205		C17H20N4O2	C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N	WTFXJFJYEJZMFO-UHFFFAOYSA-N	No	1.8	312.159	0
67413	Propamidine isetionate	D08436		C21H32N4O10S2	C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O	WSOSYBUSMXEYDO-UHFFFAOYSA-N	Yes	NA	564.156	0
14973220	1H-Indole-5-carboxamide			C9H8N2O	C1=CC2=C(C=CN2)C=C1C(=O)N	GQMYQEAXTITUAE-UHFFFAOYSA-N	No	0.9	160.064	0
443716	Hydroxysanguinarine	C12222		C20H13NO5	CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6	UFHGABBBZRPRJV-UHFFFAOYSA-N	No	3.5	347.079	0
157678	4'-Hydroxyflurbiprofen		HMDB0060917	C15H13FO3	CC(C1=CC(=C(C=C1)C2=CC=C(C=C2)O)F)C(=O)O	GTSMMBJBNJDFRA-UHFFFAOYSA-N	No	3.8	260.085	0
9425	Amebicide			C29H42Cl2N2O4	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl	JROGBPMEKVAPEH-UHFFFAOYSA-N	Yes	NA	552.252	0
198085	STRONTIUM LACTATE			C6H10O6Sr	CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Sr+2]	CCUZKVDGQHXAFK-UHFFFAOYSA-L	Yes	NA	265.953	0
119085	2-propylpent-4-ynoic acid			C8H12O2	CCCC(CC#C)C(=O)O	KWBNQXQUIZBELR-UHFFFAOYSA-N	No	1.8	140.084	0
5184161	6-Thio-IMP			C10H13N4O7PS	C1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O	ZKRFOXLVOKTUTA-UHFFFAOYSA-N	No	-2.2	364.024	0
119835	4-MU-alpha-D-Gal			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-UHFFFAOYSA-N	No	-0.8	338.1	0
72253	HPMPA			C9H14N5O5P	C1=NC2=C(C(=N1)N)N=CN2CC(CO)OCP(=O)(O)O	FRPXSOOHWNMLPH-LURJTMIESA-N	No	-2.6	303.073	0
122652	FPMPA			C9H13FN5O4P	C1=NC2=C(C(=N1)N)N=CN2CC(CF)OCP(=O)(O)O	BFZJTDBFUROXJA-UHFFFAOYSA-N	No	-1.6	305.069	0
688095	(S)-(-)-pindolol			C14H20N2O2	CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	JZQKKSLKJUAGIC-NSHDSACASA-N	No	1.8	248.152	0
683563	THIOBENZAMIDE	C16281		C7H7NS	C1=CC=C(C=C1)C(=S)N	QIOZLISABUUKJY-UHFFFAOYSA-N	No	1.5	137.03	0
99495	Thiobenzamide S-oxide	C16283		C7H7NOS	C1=CC=C(C=C1)C(=S=O)N	GZEKDPVRFJUKQC-UHFFFAOYSA-N	No	1.1	153.025	0
44602	(R)-Baclofen	"D09791;C21605"		C10H12ClNO2	C1=CC(=CC=C1C(CC(=O)O)CN)Cl	KPYSYYIEGFHWSV-QMMMGPOBSA-N	No	-1	213.056	0
127382	99632-94-7	C13716		C15H17N3O3S	CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C	ZIGMMUKDYCABPW-UHFFFAOYSA-N	No	1.9	319.099	0
10579	DITHIAZANINE			C23H23N2S2+	CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC	FYXWDSGGZAMYFZ-UHFFFAOYSA-N	No	7	391.13	1
5702697	DITHIAZANINE IODIDE	C18391		C23H23IN2S2	CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-]	MNQDKWZEUULFPX-UHFFFAOYSA-M	Yes	NA	518.035	0
5289124	PACTAMYCIN			C28H38N4O8	CC1=C(C(=CC=C1)O)C(=O)OCC2(C(C(C(C2(C)O)(C(C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)C)O	WVIUOSJLUCTGFK-JUJPXXQGSA-N	No	0.9	558.269	0
76344	2997-92-4			C8H20Cl2N6	CC(C)(C(=N)N)N=NC(C)(C)C(=N)N.Cl.Cl	LXEKPEMOWBOYRF-UHFFFAOYSA-N	Yes	NA	270.113	0
30856	MERCURIC OXIDE			HgO	O=[Hg]	UKWHYYKOEPRTIC-UHFFFAOYSA-N	No	NA	217.966	0
12408078	propylene amine			C3H7N	CC=CN	AMLFJZRZIOZGPW-NSCUHMNNSA-N	No	0.4	57.058	0
151016	3-Deoxyglucose			C6H12O5	C(C(C=O)O)C(C(CO)O)O	KDSPLKNONIUZSZ-NGJCXOISSA-N	No	-2.5	164.068	0
6435965	B 202			C22H17N3O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C=CC4=CC=NC=C4	QYELBYIQYRWSOT-ZHACJKMWSA-N	No	3.5	339.137	0
105089	15920-93-1	C08291		C4H10N2O2	CNCC(C(=O)O)N	UJVHVMNGOZXSOZ-VKHMYHEASA-N	No	-3.8	118.074	0
371	acetylenedicarboxylic acid	C03248		C4H2O4	C(#CC(=O)O)C(=O)O	YTIVTFGABIZHHX-UHFFFAOYSA-N	No	0.1	113.995	0
5366546	Methoprene	"C14308;D08200"		C19H34O3	CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC	NFGXHKASABOEEW-LDRANXPESA-N	No	5.5	310.251	0
38945	tocainide	"C07142;D06172"	HMDB0015189	C11H16N2O	CC1=C(C(=CC=C1)C)NC(=O)C(C)N	BUJAGSGYPOAWEI-UHFFFAOYSA-N	No	0.8	192.126	0
20501	Stipitatic acid	C01853		C8H6O5	C1=C(C=C(C(=CC1=O)O)O)C(=O)O	ZGKNMKBZOSTFCB-UHFFFAOYSA-N	No	-0.4	182.022	0
441590	Caribine	C08522		C19H22N2O3	C1CC2C=C3C(CN4C3C(C2NC1)C5=CC6=C(C=C5C4)OCO6)O	YZJARFWVCIXVDT-DVORTUFPSA-N	No	0.5	326.163	0
93556	Dihydrothymine	C00906	HMDB0000079	C5H8N2O2	CC1CNC(=O)NC1=O	NBAKTGXDIBVZOO-UHFFFAOYSA-N	No	-0.6	128.059	0
91552	L-Homocysteine	C00155		C4H9NO2S	C(CS)C(C(=O)O)N	FFFHZYDWPBMWHY-VKHMYHEASA-N	No	-3.4	135.035	0
6302	Acetyl-Coenzyme A			C23H38N7O17P3S	CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	ZSLZBFCDCINBPY-KMYLAXNMSA-N	No	-5.6	809.126	0
24154	Galactosamine	C02262		C6H13NO5	C(C1C(C(C(C(O1)O)N)O)O)O	MSWZFWKMSRAUBD-GASJEMHNSA-N	No	-2.8	179.079	0
5280625	2-Aminomuconate 6-semialdehyde	C03824	HMDB0001280	C6H7NO3	C(=CC=O)C=C(C(=O)O)N	QCGTZPZKJPTAEP-REDYYMJGSA-N	No	-0.3	141.043	0
128	Imidazol-4-one-5-propionic acid	C03680	HMDB0001014	C6H8N2O3	C1=NC(C(=O)N1)CCC(=O)O	HEXMLHKQVUFYME-UHFFFAOYSA-N	No	-0.9	156.053	0
5319879	2-Monoolein		HMDB0011537	C21H40O4	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO	UPWGQKDVAURUGE-KTKRTIGZSA-N	No	6.3	356.293	0
22833575	cis-5-Tetradecenoylcarnitine		HMDB0002014	C21H39NO4	CCCCCCCCC=CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	NNCBVXBBLABOCB-SEYXRHQNSA-N	No	5.7	369.288	0
439829	O-Butanoylcarnitine	C02862		C11H21NO4	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	QWYFHHGCZUCMBN-UHFFFAOYSA-N	No	1.2	231.147	0
53477837	Elaidic carnitine		HMDB0006464	C25H47NO4	CCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	IPOLTUVFXFHAHI-OUKQBFOZSA-N	No	7.9	425.351	0
8051	2-HEPTANONE	C08380	HMDB0003671	C7H14O	CCCCCC(=O)C	CATSNJVOTSVZJV-UHFFFAOYSA-N	No	2	114.104	0
3035456	2-Keto-D-gluconic acid	C06473		C6H10O7	C(C(C(C(C(=O)C(=O)O)O)O)O)O	VBUYCZFBVCCYFD-JJYYJPOSSA-N	No	-2.9	194.043	0
7802	3-Heptanone		HMDB0031482	C7H14O	CCCCC(=O)CC	NGAZZOYFWWSOGK-UHFFFAOYSA-N	No	1.8	114.104	0
151007	5-Dodecenoic acid			C12H22O2	CCCCCCC=CCCCC(=O)O	IJBFSOLHRKELLR-UHFFFAOYSA-N	No	4	198.162	0
6421258	Methyl arachidonate		HMDB0062594	C21H34O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC	OFIDNKMQBYGNIW-ZKWNWVNESA-N	No	6.6	318.256	0
222529	Cholesteryl acetate			C29H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	XUGISPSHIFXEHZ-UHFFFAOYSA-N	No	9.1	428.365	0
439215	D-Galacturonic Acid	C00333		C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-YMDCURPLSA-N	No	-2.3	194.043	0
342	m-cresol	"C01467;D04951"	HMDB0002048	C7H8O	CC1=CC(=CC=C1)O	RLSSMJSEOOYNOY-UHFFFAOYSA-N	No	2	108.058	0
20393	4376-20-9	C03343	HMDB0013248	C16H22O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O	DJDSLBVSSOQSLW-UHFFFAOYSA-N	No	4	278.152	0
13072110	myo-inositol-2-phosphate			C6H13O9P	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O	INAPMGSXUVUWAF-HBOAMVRRSA-N	No	-4.8	260.03	0
1303	2-Hydroxy-2-phenylpropanoic acid		HMDB0142137	C9H10O3	CC(C1=CC=CC=C1)(C(=O)O)O	NWCHELUCVWSRRS-UHFFFAOYSA-N	No	1	166.063	0
439538	1,4-D-xylobiose	C01630		C10H18O9	C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O	LGQKSQQRKHFMLI-WSNPFVOISA-N	No	-4	282.095	0
1081	Citramalic acid	C00815	HMDB0000426	C5H8O5	CC(CC(=O)O)(C(=O)O)O	XFTRTWQBIOMVPK-UHFFFAOYSA-N	No	-0.9	148.037	0
872	ISOMALTOSE		HMDB0133305	C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-UHFFFAOYSA-N	No	-4.7	342.116	0
15667	hexadecanoyl CoA		HMDB0001338	C37H66N7O17P3S	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	MNBKLUUYKPBKDU-TZIIWEFPSA-N	No	1.7	1005.345	0
5497111	oleoyl-CoA	C00510		C39H68N7O17P3S	CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	XDUHQPOXLUAVEE-BPMMELMSSA-N	No	1.8	1031.361	0
5497112	linoleoyl-CoA	C02050		C39H66N7O17P3S	CCCCCC=CCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	YECLLIMZHNYFCK-RRNJGNTNSA-N	No	1.1	1029.345	0
5326793	PE(16:0/18:0)		HMDB0008925	C39H78NO8P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN	RPJZYOHZALDGKI-DIPNUNPCSA-N	No	11.3	719.547	0
3246953	1,2-dihexadecanoyl-3-octadecanoyl-sn-glycerol			C53H102O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	DQKMNCLZNGAXNX-VCZQVZGSSA-N	No	23	834.768	0
24779465	PC(18:1(6Z)/0:0)			C26H52NO7P	CCCCCCCCCCCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	ADOCFGYWKPSJCY-UPTOSOBMSA-N	No	5.7	521.348	0
31255	CHOLINE HYDROXIDE			C5H15NO2	C[N+](C)(C)CCO.[OH-]	KIZQNNOULOCVDM-UHFFFAOYSA-M	Yes	NA	121.11	0
90473	24346-00-7			C15H23ClN6O5S	C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Cl-]	DYFPQIYEZQULMZ-XKGORWRGSA-N	Yes	NA	434.114	0
87972	Creatinine hydrochloride			C4H8ClN3O	CN1CC(=O)N=C1N.Cl	PJYONPGZTHDDJM-UHFFFAOYSA-N	Yes	NA	149.036	0
135398634	guanine	C00242	HMDB0000132	C5H5N5O	C1=NC2=C(N1)C(=O)NC(=N2)N	UYTPUPDQBNUYGX-UHFFFAOYSA-N	No	-1.1	151.049	0
80116	Creatine monohydrate			C4H11N3O3	CN(CC(=O)O)C(=N)N.O	MEJYXFHCRXAUIL-UHFFFAOYSA-N	Yes	NA	149.08	0
791	DL-ISOLEUCINE	C16434		C6H13NO2	CCC(C)C(C(=O)O)N	AGPKZVBTJJNPAG-UHFFFAOYSA-N	No	-1.7	131.095	0
170358	5794-13-8	D09738		C4H10N2O4	C(C(C(=O)O)N)C(=O)N.O	RBMGJIZCEWRQES-DKWTVANSSA-N	Yes	NA	150.064	0
145815	D-glutamine	C00819	HMDB0003423	C5H10N2O3	C(CC(=O)N)C(C(=O)O)N	ZDXPYRJPNDTMRX-GSVOUGTGSA-N	No	-3.1	146.069	0
165007	Sedoheptulose 7-phosphate	C05382		C7H15O10P	C(C(C(C(C(C(=O)CO)O)O)O)O)OP(=O)(O)O	JDTUMPKOJBQPKX-GBNDHIKLSA-N	No	-5	290.04	0
5958	Robison ester	C00092	HMDB0001401	C6H13O9P	C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O	NBSCHQHZLSJFNQ-GASJEMHNSA-N	No	-4.2	260.03	0
77982	ribose-5-phosphate			C5H11O8P	C(C(C(C(C=O)O)O)O)OP(=O)(O)O	PPQRONHOSHZGFQ-LMVFSUKVSA-N	No	-3.4	230.019	0
729	DL-Glyceraldehyde 3-phosphate	C00661	HMDB0001112	C3H7O6P	C(C(C=O)O)OP(=O)(O)O	LXJXRIRHZLFYRP-UHFFFAOYSA-N	No	-2.7	169.998	0
53386081	KPT-185			C16H16F3N3O3	CC(C)OC(=O)C=CN1C=NC(=N1)C2=CC(=CC(=C2)OC)C(F)(F)F	NLNGWFLRRRYNIL-SNAWJCMRSA-N	No	3.4	355.114	0
25262792	AZD2014	D10887		C25H30N6O3	CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=CC=C4)C(=O)NC)N5CCOCC5C	JUSFANSTBFGBAF-IRXDYDNUSA-N	No	2.8	462.238	0
9543986	1,2-dihexadecanoyl-3-(9Z-hexadecenoyl)-sn-glycerol			C51H96O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCC	FEKLSEFRUGWUOS-DLOIZKPKSA-N	No	21	804.721	0
11308890	oleoyl dipalmitin		HMDB0044109	C53H100O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	FDCOHGHEADZEGF-QPLCGJKRSA-N	No	22.1	832.752	0
9544011	TG(50:2)			C53H98O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC	TWJCMQZMAPGUSG-JMFJKIOKSA-N	No	21.2	830.736	0
70346	1,3-Dimethyluric acid		HMDB0001857	C7H8N4O3	CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2	OTSBKHHWSQYEHK-UHFFFAOYSA-N	No	-0.5	196.06	0
53859791	N-Acetyl-1-methyl-L-histidine			C9H13N3O3	CC(=O)NC(CC1=CN(C=N1)C)C(=O)O	GVRCKHXHWSYDEF-QMMMGPOBSA-N	No	-0.7	211.096	0
504166	hexadecanoate			C16H31O2-	CCCCCCCCCCCCCCCC(=O)[O-]	IPCSVZSSVZVIGE-UHFFFAOYSA-M	No	7	255.232	-1
24139	acetylglucosamine	C03878	HMDB0000803	C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-FMDGEEDCSA-N	No	-1.7	221.09	0
5312457	octadecadienoate		HMDB0062784	C18H32O2	CCCCCCCCCCCCCC=CC=CC(=O)O	ADHNUPOJJCKWRT-JLXBFWJWSA-N	No	7.6	280.24	0
25244091	(8Z,11Z,14Z,17Z)-eicosatetraenoate			C20H31O2-	CCC=CCC=CCC=CCC=CCCCCCCC(=O)[O-]	HQPCSDADVLFHHO-LTKCOYKYSA-M	No	6.9	303.232	-1
445408	5-Methyluridine		HMDB0000884	C10H14N2O6	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DWRXFEITVBNRMK-JXOAFFINSA-N	No	-1.6	258.085	0
160419	succinate			C4H4O4-2	C(CC(=O)[O-])C(=O)[O-]	KDYFGRWQOYBRFD-UHFFFAOYSA-L	No	0.7	116.011	-2
827	adonitol	D00061		C5H12O5	C(C(C(C(CO)O)O)O)O	HEBKCHPVOIAQTA-UHFFFAOYSA-N	No	-2.5	152.068	0
3033836	Octadecanoate			C18H35O2-	CCCCCCCCCCCCCCCCCC(=O)[O-]	QIQXTHQIDYTFRH-UHFFFAOYSA-M	No	8.1	283.264	-1
40479693	lactobionate			C12H21O12-	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O	JYTUSYBCFIZPBE-AMTLMPIISA-M	No	-4.3	357.103	-1
76920	3385-94-2			C6H18SSi2	C[Si](C)(C)S[Si](C)(C)C	RLECCBFNWDXKPK-UHFFFAOYSA-N	No	NA	178.067	0
27683	4,5-DIMETHYL-1-HEXENE			C8H16	CC(C)C(C)CC=C	UFWIBUBEFUNVNI-UHFFFAOYSA-N	No	3.5	112.125	0
5366380	(Z)-Bis-1,2-(trimethylsilyloxy)ethylene			C8H20O2Si2	C[Si](C)(C)OC=CO[Si](C)(C)C	DSNMSIRQEQAGHB-FPLPWBNLSA-N	No	NA	204.1	0
592532	KFFLURFUDWDCFK-UHFFFAOYSA-N			C8H13NOSi	C[Si](C)(C)OC1=CN=CC=C1	KFFLURFUDWDCFK-UHFFFAOYSA-N	No	NA	167.077	0
566742	Ethyl 1-methylpipecolinate			C9H17NO2	CCOC(=O)C1CCCCN1C	ZICBNHLULHJETL-UHFFFAOYSA-N	No	1.4	171.126	0
5282184	ETHYL LINOLEATE	D01590		C20H36O2	CCCCCC=CCC=CCCCCCCCC(=O)OCC	FMMOOAYVCKXGMF-MURFETPASA-N	No	7.3	308.272	0
5282768	cis-11-eicosenoic acid	C16526	HMDB0002231	C20H38O2	CCCCCCCCC=CCCCCCCCCCC(=O)O	BITHHVVYSMSWAG-KTKRTIGZSA-N	No	7.6	310.287	0
5283387	Oleamide	C19670	HMDB0002117	C18H35NO	CCCCCCCCC=CCCCCCCCC(=O)N	FATBGEAMYMYZAF-KTKRTIGZSA-N	No	6.6	281.272	0
7641	BIS(2-ETHYLHEXYL) ADIPATE	C14240	HMDB0040270	C22H42O4	CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC	SAOKZLXYCUGLFA-UHFFFAOYSA-N	No	6.8	370.308	0
5366530	AC1NSNPL			C27H56O4Si2	CCCCCCCCC=CCCCCCCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C	LPQFHKYPXYZZOR-FOCLMDBBSA-N	No	NA	500.372	0
493591	maltitol	D04845	"HMDB0002928;HMDB0040937"	C12H24O11	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O	VQHSOMBJVWLPSR-WUJBLJFYSA-N	No	-5.2	344.132	0
638072	squalene	C00751		C30H50	CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C	YYGNTYWPHWGJRM-AAJYLUCBSA-N	No	11.6	410.391	0
114739	Enterolactone	C18165		C18H18O4	C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O	HVDGDHBAMCBBLR-PBHICJAKSA-N	No	3.3	298.121	0
10469	HEXACOSANOIC ACID	C21931	HMDB0002356	C26H52O2	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	XMHIUKTWLZUKEX-UHFFFAOYSA-N	No	11.8	396.397	0
440	Cholestenone			C27H44O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	NYOXRYYXRWJDKP-UHFFFAOYSA-N	No	8.4	384.339	0
537304	9,19-Cyclolanostan-3-ol, acetate, (3.beta.)-			C32H54O2	CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C	RRIPWSLJXZPRIU-UHFFFAOYSA-N	No	10.8	470.412	0
78409618	GUYGBOQSRRUZIK-UHFFFAOYSA-N			C33H64O4Si3	CC(CCC(=O)O[Si](C)(C)C)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O[Si](C)(C)C)C)O[Si](C)(C)C)C	GUYGBOQSRRUZIK-UHFFFAOYSA-N	No	NA	608.411	0
8955	pregnenolone	"C01953;D00143"	HMDB0000253	C21H32O2	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	ORNBQBCIOKFOEO-QGVNFLHTSA-N	No	4.2	316.24	0
440707	Cortexolone	"C05488;D03595"	HMDB0000015	C21H30O4	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C	WHBHBVVOGNECLV-OBQKJFGGSA-N	No	2.5	346.214	0
6166	Desoxycortone	"C03205;D07792"	HMDB0000016	C21H30O3	CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C	ZESRJSPZRDMNHY-YFWFAHHUSA-N	No	2.9	330.219	0
5753	CORTICOSTERONE	C02140	HMDB0001547	C21H30O4	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O	OMFXVFTZEKFJBZ-HJTSIMOOSA-N	No	1.9	346.214	0
6013	testosterone	"C00535;D00075"		C19H28O2	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C	MUMGGOZAMZWBJJ-DYKIIFRCSA-N	No	3.3	288.209	0
5870	estrone	"C00468;D00067"	HMDB0000145	C18H22O2	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O	DNXHEGUUPJUMQT-CBZIJGRNSA-N	No	3.1	270.162	0
5757	estradiol	"C00951;D00105"	HMDB0000151	C18H24O2	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	VOXZDWNPVJITMN-ZBRFXRBCSA-N	No	4	272.178	0
247304	2-Hydroxyestradiol	C05301	HMDB0000338	C18H24O3	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)O)O	DILDHNKDVHLEQB-XSSYPUMDSA-N	No	3.7	288.173	0
115116	16alpha-Hydroxyestrone	C05300	HMDB0000335	C18H22O3	CC12CCC3C(C1CC(C2=O)O)CCC4=C3C=CC(=C4)O	WPOCIZJTELRQMF-QFXBJFAPSA-N	No	2.6	286.157	0
5756	estriol	"C05141;D00185"	HMDB0000153	C18H24O3	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O	PROQIPRRNZUXQM-ZXXIGWHRSA-N	No	2.5	288.173	0
92786	Allopregnanolone	"C13712;D11149"	HMDB0001449	C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-SYBPFIFISA-N	No	4.9	318.256	0
92810	566-65-4	C03681	HMDB0003759	C21H32O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	XMRPGKVKISIQBV-BJMCWZGWSA-N	No	4.4	316.24	0
164674	5alpha-Pregnane-3alpha,20alpha-diol	C18042	HMDB0060409	C21H36O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	YWYQTGBBEZQBGO-CGVINKDUSA-N	No	5.2	320.272	0
91451	17-Hydroxypregnenolone		HMDB0000363	C21H32O3	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	JERGUCIJOXJXHF-TVWVXWENSA-N	No	3.1	332.235	0
9974162	Tetrahydrodeoxycorticosterone			C21H34O3	CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O	CYKYBWRSLLXBOW-DATPGIFZSA-N	No	4.2	334.251	0
247020	21-Hydroxypregnenolone		HMDB0004026	C21H32O3	CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C	MOIQRAOBRXUWGN-WPWXJNKXSA-N	No	3.6	332.235	0
92747	(20R)-20-Hydroxypregn-4-en-3-one		HMDB0003069	C21H32O2	CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	RWBRUCCWZPSBFC-SJOKZOANSA-N	No	4.2	316.24	0
31402	Pregnanolone	C05480	HMDB0062782	C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-YZRLXODZSA-N	No	4.9	318.256	0
4901	Pregnane-3,20-diol			C21H36O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	YWYQTGBBEZQBGO-UHFFFAOYSA-N	No	5.2	320.272	0
15	Anaprotin			C19H30O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C	NVKAWKQGWWIWPM-UHFFFAOYSA-N	No	3.7	290.225	0
6443842	Calcitroic acid			C23H34O4	CC(CC(=O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	MBLYZRMZFUWLOZ-FEUSBDLHSA-N	No	3.4	374.246	0
18374	Cyclohexane-1,4-diamine			C6H14N2	C1CC(CCC1N)N	VKIRRGRTJUUZHS-UHFFFAOYSA-N	No	-0.3	114.116	0
135665655	Pteroyl-D-glutamic acid		HMDB0002140	C20H23N7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	VVIAGPKUTFNRDU-ZGTCLIOFSA-N	No	-1.2	473.166	0
26649	Mebeverine alcohol			C16H27NO2	CCN(CCCCO)C(C)CC1=CC=C(C=C1)OC	ZGZAPRVKIAFOPL-UHFFFAOYSA-N	No	3	265.204	0
94326	Pigment yellow 3			C16H12Cl2N4O4	CC(=O)C(C(=O)NC1=CC=CC=C1Cl)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-]	QTSNFLIDNYOATQ-UHFFFAOYSA-N	No	4.6	394.024	0
63055	4-Cmtdm			C24H31FO7S	CC1CC2C3CCC4=C(C(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)SCC(=O)O	YNWPGLLPEDRZEY-AHAMZHHVSA-N	No	2.3	482.177	0
656440	N,N'-diacetylchitobiose			C16H28N2O11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O	CDOJPCSDOXYJJF-UHFFFAOYSA-N	No	-4.7	424.169	0
10240627	CTK8D4754			C48H65N11O12	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C5CCC(=O)N5	CFPSJKAHBWQRIR-ROJRYPEQSA-N	No	-1	987.481	0
3081623	Hypertrehalosemic neuropeptide			C50H67N13O14	CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(C(C)O)C(=O)N)NC(=O)C5CCC(=O)N5	NHXHBXCOYZFUSO-VCGRHRPCSA-N	No	-3.1	1073.493	0
3083127	Tem-hrth			C47H62N12O12	CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C5CCC(=O)N5	RSRUMIVKQHSEGP-VTGDPKQBSA-N	No	-2.3	986.461	0
68037	6-Azauracil			C3H3N3O2	C1=NNC(=O)NC1=O	SSPYSWLZOPCOLO-UHFFFAOYSA-N	No	-0.6	113.023	0
39832	Rmi 12936			C20H30O2	CC1C=C2CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)O)C	ATHXJJBGDYIFLL-UQYBFTDGSA-N	No	3.3	302.225	0
197209	Pipethiadene			C18H19NS2	CN1CCC(=C2C3=C(SCC4=CC=CC=C42)SC=C3)CC1	VZWWTHTUQTYAGH-UHFFFAOYSA-N	No	3.9	313.096	0
65874	Saterinone			C27H30N4O4	CC1=C(C=C(C(=O)N1)C#N)C2=CC=C(C=C2)OCC(CN3CCN(CC3)C4=CC=CC=C4OC)O	KLEKLDFUYOZELG-UHFFFAOYSA-N	No	2.6	474.227	0
70681	Tetrabutylammonium chloride			C16H36ClN	CCCC[N+](CCCC)(CCCC)CCCC.[Cl-]	NHGXDBSUJJNIRV-UHFFFAOYSA-M	Yes	NA	277.254	0
132498	HA 29			C14H14N2O3	COC1=CC=CC(=C1)CN2CC3=C(N2)OC(=O)C=C3	QRIDYEWJGJFRQY-UHFFFAOYSA-N	No	1.8	258.1	0
5460803	tyrosine(.)			C9H10NO3	C1=CC(=CC=C1CC(C(=O)O)N)[O]	BSOLAQMZTBVZLA-UHFFFAOYSA-N	No	-2.3	180.066	0
3012003	Femoxetine			C20H25NO2	CN1CCC(C(C1)COC2=CC=C(C=C2)OC)C3=CC=CC=C3	OJSFTALXCYKKFQ-YLJYHZDGSA-N	No	4	311.189	0
131152	Diconal			C41H53Cl2N3O	CCC(=O)C(CCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl.Cl	FBGRTPVYEIZTOR-UHFFFAOYSA-N	Yes	NA	673.357	0
13331	DIPIPANONE			C24H31NO	CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3	SVDHSZFEQYXRDC-UHFFFAOYSA-N	No	4.8	349.241	0
13330	DIPIPANONE HYDROCHLORIDE			C24H32ClNO	CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl	DTXPDSQEMZRBBG-UHFFFAOYSA-N	Yes	NA	385.217	0
119182	Clofarabine	D03546	HMDB0014769	C10H11ClFN5O3	C1=NC2=C(N1C3C(C(C(O3)CO)O)F)N=C(N=C2N)Cl	WDDPHFBMKLOVOX-AYQXTPAHSA-N	No	0.9	303.053	0
49659	FENOLDOPAM MESYLATE	D00613		C17H20ClNO6S	CS(=O)(=O)O.C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	CVKUMNRCIJMVAR-UHFFFAOYSA-N	Yes	NA	401.07	0
162450	2',3'-Dideoxy-3'-fluorouridine			C9H11FN2O4	C1C(C(OC1N2C=CC(=O)NC2=O)CO)F	BKIUEHLYJFLWPK-SHYZEUOFSA-N	No	-0.5	230.07	0
86145	Fddbrurd			C9H10BrFN2O4	C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)F	BWBBMKFAGMRESB-UHFFFAOYSA-N	No	0.2	307.981	0
451363	FddCyd			C9H12FN3O3	C1C(C(OC1N2C=CC(=NC2=O)N)CO)F	HNSUDSIHCJEYQG-SHYZEUOFSA-N	No	-0.9	229.086	0
451781	FddClCyd			C9H11ClFN3O3	C1C(C(OC1N2C=C(C(=NC2=O)N)Cl)CO)F	DKTULUNJRRRNTA-RRKCRQDMSA-N	No	-0.5	263.047	0
451565	3'-FddMeC			C10H14FN3O3	CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)F	YTMNCNXZZRCBFC-XLPZGREQSA-N	No	-0.5	243.102	0
101623924	2',3'-Dideoxy-3'-fluoro-5-ethylcytidine			C11H16FN3O3	CCC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)F	BPWVDWVABMMPFI-DJLDLDEBSA-N	No	-0.1	257.118	0
15124187	SCHEMBL445990			C10H14ClN3O3	CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)Cl	PQRKRQWMFKVXCD-XLPZGREQSA-N	No	-0.3	259.072	0
54464796	3'-AMINO-2',3'-DIDEOXY-5-METHYLCYTIDINE			C10H16N4O3	CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)N	XEBUITLLHBSNAH-XLPZGREQSA-N	No	-1.3	240.122	0
9899845	methylcytidine			C10H15N3O5	CC1(C(C(C(O1)CO)O)O)N2C=CC(=NC2=O)N	YUDSCJBUWTYENI-VPCXQMTMSA-N	No	-2.4	257.101	0
72251	2',3'-Dideoxy-5-methylcytidine			C10H15N3O3	CC1=CN(C(=O)N=C1N)C2CCC(O2)CO	JNQYNXFGVRUFNP-JGVFFNPUSA-N	No	-1	225.111	0
22801374	cysteinyl thiol			C3H7NOS2	C(C(C(=O)S)N)S	BUTXNGJCCCGNMV-REOHCLBHSA-N	No	-0.3	136.997	0
24642	Thallium chloride		HMDB0013724	ClTl	Cl[Tl]	GBECUEIQVRDUKB-UHFFFAOYSA-M	No	NA	239.943	0
18336742	Sodium camptothecin			C20H17N2NaO5	CCC(C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)CO)(C(=O)[O-])O.[Na+]	HPSUBMDJBRNXKK-UHFFFAOYSA-M	Yes	NA	388.104	0
441542	Phalloidine	C08439		C35H48N8O11S	CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O	KPKZJLCSROULON-QKGLWVMZSA-N	No	-1.7	788.316	0
16683095	Bismuth subcarbonate	D01757		CBi2O5	C(=O)(O[Bi]=O)O[Bi]=O	MGLUJXPJRXTKJM-UHFFFAOYSA-L	No	NA	509.935	0
2229	Arecaidine propargyl ester			C10H13NO2	CN1CCC=C(C1)C(=O)OCC#C	SPHRJZBOFYIKMC-UHFFFAOYSA-N	No	0.5	179.095	0
119356	Afdx 384			C28H42N6O5S	CCCN(CCC)CC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4.CS(=O)(=O)O	LBXOPAJGAXATCZ-UHFFFAOYSA-N	Yes	NA	574.294	0
2107	alpha-methyl-5-HT			C11H14N2O	CC(CC1=CNC2=C1C=C(C=C2)O)N	LYPCGXKCQDYTFV-UHFFFAOYSA-N	No	0.6	190.111	0
54238080	pyroGlu-Ala-Glu-Ser-Asn			C20H30N6O11	CC(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C1CCC(=O)N1	QNZUNBRTFLDGSF-HTFCKZLJSA-N	No	-4.9	530.197	0
107860	61490-66-2			C20H16O4	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C(C(C(C5O)O)O)O)C=C2	KWFVZAJQUSRMCC-FUMNGEBKSA-N	No	1.9	320.105	0
9963314	D-Phe-Cys-Tyr-D-Trp-Lys-Val-Cys-Thr-NH2			C50H69N11O10S2	CC(C)C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N	JBWOTZNBIZIYIW-MPAIZQIRSA-N	No	1.4	1047.467	0
127388	RC-121			C50H67N11O10S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(C(C)O)C(=O)N	MIUXMABDESTPBG-UHFFFAOYSA-N	No	1.2	1045.451	0
129679310	decyl-agarose			C34H58O19	CCCCCCCCCCC1(C(C(C(C(O1)CO)O)O)O)OC2C3COC2C(C(O3)OC4C(C(OC(C4O)OC5C6COC5C(C(O6)O)O)CO)O)O	LMNLHFWOKXGZRU-DIVUTZHMSA-N	No	-1.6	770.357	0
129844308	omega-aminodecyl-agarose			C34H59NO19	C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C5C(C(O4)CO5)OC6(C(C(C(C(O6)CO)O)O)O)CCCCCCCCCCN)O)O	LZQZTSAVZPZNMK-DIVUTZHMSA-N	No	-3.5	785.368	0
152660	Bradykinin (1-3)			C16H28N6O4	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)O	YCYXHLZRUSJITQ-SRVKXCTJSA-N	No	-4.1	368.217	0
66697563	SCHEMBL475344			C9H12FN2O8P	C1C(C(OC1(N2C=CC(=O)NC2=O)F)COP(=O)(O)O)O	YOGCNWSFLSPGCR-MYINAIGISA-N	No	-2.7	326.032	0
449488	Imidazolidine			C3H8N2	C1CNCN1	WRYCSMQKUKOKBP-UHFFFAOYSA-N	No	-0.8	72.069	0
3033851	Ethylene bisdithiocarbamate			C4H8N2S4	C(CSC(=S)N)SC(=S)N	QRNATDQRFAUDKF-UHFFFAOYSA-N	No	1.1	211.957	0
22399	Pigment Red 2			C23H15Cl2N3O2	C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)Cl)Cl	HXJSTOXKASOAQW-UHFFFAOYSA-N	No	7.2	435.054	0
17047	Pigment red 3	C19373		C17H13N3O3	CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-]	ZLFVRXUOSPRRKQ-UHFFFAOYSA-N	No	4.8	307.096	0
704905	72274-25-0			C9H8BrN5	C1=CC(=CC=C1NC2=NC=NC(=N2)N)Br	UBVSIAHUTXHQTD-UHFFFAOYSA-N	No	2.2	264.996	0
16682996	Antimony potassium			C8H4K2O12Sb2	C12C3C(=O)O[Sb-]4(O3)OC(C5C(=O)O[Sb-](O1)(O5)OC2=O)C(=O)O4.[K+].[K+]	GUJUCWZGYWASLH-UHFFFAOYSA-J	Yes	NA	613.706	0
6100505	POTASSIUM TARTRATE			C4H4K2O6	C(C(C(=O)[O-])O)(C(=O)[O-])O.[K+].[K+]	AVTYONGGKAJVTE-UHFFFAOYSA-L	Yes	NA	225.928	0
23681127	Potassium L-bitartrate	D01561		C4H5KO6	C(C(C(=O)[O-])O)(C(=O)O)O.[K+]	KYKNRZGSIGMXFH-ZVGUSBNCSA-M	Yes	NA	187.972	0
130659	2',2'-Difluorodeoxycytidine 5'-triphosphate		HMDB0060638	C9H14F2N3O13P3	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(F)F	YMOXEIOKAJSRQX-QPPQHZFASA-N	No	-5.2	502.971	0
10041933	Sumacetamol			C15H20N2O4S	CC(=O)NC1=CC=C(C=C1)OC(=O)C(CCSC)NC(=O)C	GDRGOYFISYGSHQ-UHFFFAOYSA-N	No	1.2	324.114	0
6180	N-Acetyl-DL-methionine		HMDB0011745	C7H13NO3S	CC(=O)NC(CCSC)C(=O)O	XUYPXLNMDZIRQH-UHFFFAOYSA-N	No	0.1	191.062	0
18349463	n-methylthiotetrazole			C2H4N4S	CSN1C=NN=N1	RXUWFHRBKJDCMV-UHFFFAOYSA-N	No	0.1	116.016	0
127527	CEFBUPERAZONE	D03423		C22H29N9O9S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C(C)O)C(=O)NC2(C3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC	SMSRCGPDNDCXFR-CYWZMYCQSA-N	No	-1	627.153	0
247939	Fluorohydrocortisone			C21H29FO5	CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)F	MEZCUMCMVYZPAH-HVIRSNARSA-N	No	1.3	380.2	0
21624997	benzoxazine-6-carboxylic acid			C9H7NO3	C1=CC2=C(C=CNO2)C=C1C(=O)O	XNIVKSPSCYJKBL-UHFFFAOYSA-N	No	1.9	177.043	0
128610	Fleroxacin N-oxide			C17H18F3N3O4	C[N+]1(CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F)[O-]	DMTYHDPHOWDSJJ-UHFFFAOYSA-N	No	1	385.125	0
456419	Pneumocandin Ao			C51H82N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)C)O)O)O	DFQUSLQYURJBIT-ZTDAOEOCSA-N	No	0.9	1078.58	0
5485221	Cefetamet pivoxil hydrochloride			C20H26ClN5O7S2	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C.Cl	XAAOHMIKXULDKJ-LZRHLYMTSA-N	Yes	NA	547.096	0
69715	705-19-1			C6H9N3O3	CC1=NC(=CN1CCO)[N+](=O)[O-]	RSXWJXPKLRYMHW-UHFFFAOYSA-N	No	-0.6	171.064	0
6452594	VPGVG			C19H33N5O6	CC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)O)N	LFTRJWKKLPVMNE-RCBQFDQVSA-N	No	-3.5	427.243	0
13597	N-Methylpyridinium	C02724		C6H8N+	C[N+]1=CC=CC=C1	PQBAWAQIRZIWIV-UHFFFAOYSA-N	No	1.5	94.066	1
445184	1,5-Anhydro-d-mannitol	C16538		C6H12O5	C1C(C(C(C(O1)CO)O)O)O	MPCAJMNYNOGXPB-KVTDHHQDSA-N	No	-2.1	164.068	0
3928	Lincomycine			C18H34N2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O	OJMMVQQUTAEWLP-UHFFFAOYSA-N	No	0.2	406.214	0
136380186	guanine-cytosine			C9H10N8O2	C1=C(NC(=O)N=C1)N.C1=NC2=C(N1)C(=O)NC(=N2)N	NOIRDLRUNWIUMX-UHFFFAOYSA-N	Yes	NA	262.093	0
3082109	Lacto-N-difucohexaose		HMDB0006580	C38H65NO29	CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C(CO)OC3C(C(C(C(O3)C)O)O)O)C(C(C=O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)CO)O)O)O)O)O	PSJVAGXZRSPYJB-UUXGNFCPSA-N	No	-10.4	999.364	0
159323	6-Methylenetestosterone acetate			C22H30O3	CC(=O)OC1CCC2C1(CCC3C2CC(=C)C4=CC(=O)CCC34C)C	PNUPHAWFSSBOAI-RLZRBERESA-N	No	3.8	342.219	0
6385	tert-Butylamine		HMDB0143690	C4H11N	CC(C)(C)N	YBRBMKDOPFTVDT-UHFFFAOYSA-N	No	0.3	73.089	0
9885848	ICI-170809			C21H25ClN2S	CC(C)(CSC1=NC2=CC=CC=C2C=C1C3=CC=CC=C3)N(C)C.Cl	HVIXPSLXHVWFAU-UHFFFAOYSA-N	Yes	NA	372.143	0
6603850	R-(-)-Flecainide			C17H20F6N2O3	C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	DJBNUMBKLMJRSA-LLVKDONJSA-N	No	3.8	414.138	0
6604414	S-(+)-Flecainide			C17H20F6N2O3	C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	DJBNUMBKLMJRSA-NSHDSACASA-N	No	3.8	414.138	0
18199	Methyl hydroperoxide			CH4O2	COO	MEUKEBNAABNAEX-UHFFFAOYSA-N	No	-0.4	48.021	0
5702242	QUIPAZINE MALEATE	D05685		C17H19N3O4	C1CN(CCN1)C2=NC3=CC=CC=C3C=C2.C(=CC(=O)O)C(=O)O	QYJJDHZHSCTBII-BTJKTKAUSA-N	Yes	NA	329.138	0
23663126	Amoxicillin sodium	D02925		C16H18N3NaO5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)[O-])C.[Na+]	BYHDFCISJXIVBV-YWUHCJSESA-M	Yes	NA	387.086	0
26596	Parbendazole	D05365		C13H17N3O2	CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	YRWLZFXJFBZBEY-UHFFFAOYSA-N	No	3.4	247.132	0
5281077	ethchlorvynol	"C07833;D00704"	HMDB0014335	C7H9ClO	CCC(C=CCl)(C#C)O	ZEHYJZXQEQOSON-AATRIKPKSA-N	No	1.5	144.034	0
123777	LHRH, Gln(8)-			C54H71N15O14	CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	WPKQYFUSPONRAT-BXXNOCLASA-N	No	-2.4	1153.53	0
101603133	Compound H			C15H26O2	CC1=CCC2C(C1O)C(CCC2(C)O)C(C)C	UWHNWJPJCCVVKQ-XPABHHOTSA-N	No	2.3	238.193	0
20083	Octan-2-ol		HMDB0034261	C8H18O	CCCCCCC(C)O	SJWFXCIHNDVPSH-UHFFFAOYSA-N	No	2.9	130.136	0
20317	Argimate			C11H23N5O6	C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N	RVEWUBJVAHOGKA-UHFFFAOYSA-N	Yes	NA	321.165	0
54966	Anipamil			C34H52N2O2	CCCCCCCCCCCCC(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=CC=C2)OC	PHFDAOXXIZOUIX-UHFFFAOYSA-N	No	10.4	520.403	0
3034794	Galactose-6-phosphate			C6H13O9P	C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O	VFRROHXSMXFLSN-KCDKBNATSA-N	No	-4.5	260.03	0
134928	Phosphonic acid, phenyl-, mono(4-methyl-2-oxo-2H-1-benzopyran-7-yl) ester			C16H13O5P	CC1=CC(=O)OC2=C1C=CC(=C2)OP(=O)(C3=CC=CC=C3)O	HYFYVXWRGMDQHH-UHFFFAOYSA-N	No	2.6	316.05	0
5194779	phenylphosphonate			C6H5O3P-2	C1=CC=C(C=C1)P(=O)([O-])[O-]	QLZHNIAADXEJJP-UHFFFAOYSA-L	No	0.4	155.998	-2
37182	2-Methyl-3,5-dinitroaniline	C16395		C7H7N3O4	CC1=C(C=C(C=C1N)[N+](=O)[O-])[N+](=O)[O-]	IEEJAAUSLQCGJH-UHFFFAOYSA-N	No	1.1	197.044	0
11813	2,6-DINITROTOLUENE	C11008		C7H6N2O4	CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]	XTRDKALNCIHHNI-UHFFFAOYSA-N	No	2.1	182.033	0
49381	FLUPERLAPINE	C10967		C19H20FN3	CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F	OBWGMKKHCLHVIE-UHFFFAOYSA-N	No	2.9	309.164	0
6439259	Biofor 389			C20H29NO3	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2CCON(C2=O)C	BWRYNNCGEDOTRW-GXDHUFHOSA-N	No	4.9	331.215	0
135409432	Pyridoxal benzoyl hydrazone			C15H15N3O3	CC1=NC=C(C(=C1O)C=NNC(=O)C2=CC=CC=C2)CO	VTHAZTPLDREYKS-CAOOACKPSA-N	No	0.9	285.111	0
102482749	benzoyl hydrazone			C7H6N2O	C1=CC=C(C=C1)C(=O)[NH+]=[N-]	YTXKTNLLFWCWCK-UHFFFAOYSA-N	No	2.5	134.048	0
149755	aklavin	C18634		C30H35NO10	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)O)N(C)C)O	LJZPVWKMAYDYAS-QKKPTTNWSA-N	No	3.1	569.226	0
451415	Aclacinomycin A	"D02756;C18638"		C42H53NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O	USZYSDMBJDPRIF-SVEJIMAYSA-N	No	3.8	811.342	0
129691591	glutamine lactate			C8H14N2O6	CC(C(=O)OOC(=O)C(CCC(=O)N)N)O	OEHVJXBNLPHFCT-UHFFFAOYSA-N	No	-1.7	234.085	0
3998	mafenide	"C07106;D02351"		C7H10N2O2S	C1=CC(=CC=C1CN)S(=O)(=O)N	TYMRLRRVMHJFTF-UHFFFAOYSA-N	No	-0.7	186.046	0
25590	MAFENIDE ACETATE	D01166		C9H14N2O4S	CC(=O)O.C1=CC(=CC=C1CN)S(=O)(=O)N	UILOTUUZKGTYFQ-UHFFFAOYSA-N	Yes	NA	246.067	0
129869	Atiprimod			C22H44N2	CCCC1(CCC2(CC1)CCN(C2)CCCN(CC)CC)CCC	SERHTTSLBVGRBY-UHFFFAOYSA-N	No	6.6	336.35	0
16219051	Benzoyl-fvr-pna			C33H40N8O6	CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3	QQVNCBCBFNWLJX-KCHLEUMXSA-N	No	3.2	644.307	0
28558	2-amino-3-(methylamino)propanoic acid			C4H10N2O2	CNCC(C(=O)O)N	UJVHVMNGOZXSOZ-UHFFFAOYSA-N	No	-3.8	118.074	0
2346	benzyl isothiocyanate	C03098	HMDB0033969	C8H7NS	C1=CC=C(C=C1)CN=C=S	MDKCFLQDBWCQCV-UHFFFAOYSA-N	No	3.2	149.03	0
181919	2-(2-propylpentanoylamino)acetic Acid		HMDB0013116	C10H19NO3	CCCC(CCC)C(=O)NCC(=O)O	QBKXUUNBNHZZPK-UHFFFAOYSA-N	No	2	201.136	0
18618641	vanadic sulfate trihydrate			H6O8SV	O.O.O.[O-]S(=O)(=O)[O-].O=[V+2]	UUNISNRSFHAKFZ-UHFFFAOYSA-L	Yes	NA	216.922	0
21122689	Agr 540			C23H32N6O8	CCC(=O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3NCCCC(=O)N)OC(=O)CC)OC(=O)CC	YDAFJDAEPUHFIH-HYYMDVBZSA-N	No	0.5	520.228	0
52950385	Adenosine hydrochloride			C10H14ClN5O4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O.Cl	YFJCRJZTDYDCRZ-MCDZGGTQSA-N	Yes	NA	303.073	0
15109306	137819-55-7			C19H25NO4	CC(C)OC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3	NGJWCZYRIKMKEP-VVLHAWIVSA-N	No	3.1	331.178	0
637563	ANETHOLE	"C10428;D02377"		C10H12O	CC=CC1=CC=C(C=C1)OC	RUVINXPYWBROJD-ONEGZZNKSA-N	No	3.3	148.089	0
135545171	UNII-UP2U9O910M			C13H17N2O9P	CC1=NC=C(C(=C1O)C=NC(CCC(=O)O)C(=O)O)COP(=O)(O)O	ZZRWFCMLYWHYGX-JTQLQIEISA-N	No	-1.9	376.067	0
3326	Famprofazone		HMDB0041891	C24H31N3O	CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3	GNUXVOXXWGNPIV-UHFFFAOYSA-N	No	5	377.247	0
134825350	Lys-Arg-Gln-His-Pro-Gly-Arg-Arg			C42H75N21O10	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O	CQEUKBYIOASNAK-FLMSMKGQSA-N	No	-10.1	1033.601	0
656580	CHLORAMPHENICOL SUCCINATE	"C11727;D07675"		C15H16Cl2N2O8	C1=CC(=CC=C1C(C(COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	LIRCDOVJWUGTMW-ZWNOBZJWSA-N	No	1.1	422.028	0
72070	Bemetizide			C15H16ClN3O4S2	CC(C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl)C3=CC=CC=C3	PYVUMAGVCSQCBD-UHFFFAOYSA-N	No	2	401.027	0
18794	BENZOLAMIDE			C8H8N4O4S3	C1=CC=C(C=C1)S(=O)(=O)NC2=NN=C(S2)S(=O)(=O)N	PWDGTQXZLNDOKS-UHFFFAOYSA-N	No	0.1	319.971	0
10748	7-Methoxycoumarin	C09268	HMDB0029758	C10H8O3	COC1=CC2=C(C=C1)C=CC(=O)O2	LIIALPBMIOVAHH-UHFFFAOYSA-N	No	1.9	176.047	0
70788951	Ridaura		HMDB0015130	C20H35AuO9PS	CC[PH+](CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au]	IRPYFWIZKIOHQN-XTZHGVARSA-N	Yes	NA	679.141	0
57532	NAXAGOLIDE HYDROCHLORIDE	D05124		C15H22ClNO2	CCCN1CCOC2C1CCC3=C2C=C(C=C3)O.Cl	NNEACMQMRLNNIL-CTHHTMFSSA-N	Yes	NA	283.134	0
452108	DLKERKDVY			C51H84N14O17	CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)N	GXPBJVNQBZKWQI-QMSQUTIVSA-N	No	-10	1164.614	0
122265	2-Detpq			C19H20N2S	CN(C)CCSC1=NC2=CC=CC=C2C=C1C3=CC=CC=C3	HYOLQGVNMQNERE-UHFFFAOYSA-N	No	4.7	308.135	0
66429	Estradiol 17-sulfate			C18H24O5S	CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=C3C=CC(=C4)O	JSUDNGPWAXYETN-ZBRFXRBCSA-N	No	3.6	352.134	0
33665	[1,1'-Biphenyl]-2,3'-diol			C12H10O2	C1=CC=C(C(=C1)C2=CC(=CC=C2)O)O	XKZQKPRCPNGNFR-UHFFFAOYSA-N	No	2.7	186.068	0
175967	Mesotrione			C14H13NO7S	CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]	KPUREKXXPHOJQT-UHFFFAOYSA-N	No	0.7	339.041	0
55583	Neurokinin beta			C55H79N13O14S2	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N	NHXYSAFTNPANFK-UHFFFAOYSA-N	No	-1.6	1209.531	0
21879635	ethanol-n-hexane			C8H20O	CCCCCC.CCO	GCFHZZWXZLABBL-UHFFFAOYSA-N	Yes	NA	132.151	0
72719	Nitrazine			C6H15N7O3	C(C(=O)NN)N(CC(=O)NN)CC(=O)NN	KGSXKXWCVWJCIW-UHFFFAOYSA-N	No	-3.9	233.124	0
135436525	Nitrazine paper			C16H10N4NaO11S2+	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=NC2=C(C=C3C=C(C=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O.[Na+]	CEHRONQCDAFENP-UHFFFAOYSA-N	Yes	NA	520.969	1
23667696	4-Hydroxymercuribenzoate			C7H6HgNaO3	C1=CC(=CC=C1C(=O)[O-])[Hg].O.[Na+]	BERBQUNVJGVZCX-UHFFFAOYSA-M	Yes	NA	362.992	0
71358233	1-amino-3-iminopropene			C3H6N2	C(=CN)C=N	PKNPFPQHDUSYLD-UHFFFAOYSA-N	No	-0.6	70.053	0
11768718	CHEMBL356771			C5H9NO2S	CC1NC(CS1)C(=O)O	FHTPNEYXMGZOSH-BKLSDQPFSA-N	No	-1.9	147.035	0
11608533	RibCys			C8H15NO6S	C1C(NC(S1)C(C(C(CO)O)O)O)C(=O)O	AGZXTDUDXXPCMJ-HZYAIORGSA-N	No	-4.8	253.062	0
14370885	tetradecyloxyacetic acid			C16H32O3	CCCCCCCCCCCCCCOCC(=O)O	ICMQOKJBHBJAKV-UHFFFAOYSA-N	No	6.3	272.235	0
18475091	tetradecyloxypropionic acid			C17H34O3	CCCCCCCCCCCCCCOC(C)C(=O)O	NYYXZFHITUJFEB-UHFFFAOYSA-N	No	6.7	286.251	0
128921	Cbz-arg-arg-mca	C02334		C30H39N9O6	CC1=CC(=O)OC2=C1C=CC(=C2)NC(CCCN=C(N)N)C(=O)NC(=O)C(CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3	MPTXQKPPFWMRPT-GOTSBHOMSA-N	No	0.6	621.302	0
53167	1-Methylpiperazine			C5H12N2	CN1CCNCC1	PVOAHINGSUIXLS-UHFFFAOYSA-N	No	-0.4	100.1	0
17994420	acrylamide iodide			C3H4INO	C=C(C(=O)N)I	HJYLIOOJBXROKP-UHFFFAOYSA-N	No	0.4	196.934	0
324381	2-Decynoic acid			C10H16O2	CCCCCCCC#CC(=O)O	IDKVKKCZROPQSP-UHFFFAOYSA-N	No	3.9	168.115	0
65661	Adosopine			C17H14N2O3	CC(=O)NC1=CC=CC2=C1C(=O)C3=CC=CC=C3N(C2=O)C	KLSKLNWJEDXFSD-UHFFFAOYSA-N	No	2.2	294.1	0
23669624	5324-84-5			C8H17NaO3S	CCCCCCCCS(=O)(=O)[O-].[Na+]	HRQDCDQDOPSGBR-UHFFFAOYSA-M	Yes	NA	216.08	0
11011	TRICHLOROACETONITRILE	C19535		C2Cl3N	C(#N)C(Cl)(Cl)Cl	DRUIESSIVFYOMK-UHFFFAOYSA-N	No	2.1	142.91	0
127342	7-(pyridin-3-yl)quinolin-2-ol			C14H10N2O	C1=CC(=CN=C1)C2=CC3=C(C=C2)C=CC(=O)N3	PEUXMBIVSFTKEH-UHFFFAOYSA-N	No	1.9	222.079	0
11286453	3209-71-0			C4H3NO3	C1=CON=C1C(=O)O	UXYRXGFUANQKTA-UHFFFAOYSA-N	No	0.2	113.011	0
126183	134888-93-0			C13H9F3N2O4	CC1=C(C(=NO1)C(=O)O)C(=O)NC2=CC=C(C=C2)C(F)(F)F	QREXMXPNUAJXOG-UHFFFAOYSA-N	No	2.3	314.051	0
54692989	7-Hydroxyethyl biscoumacetate			C22H16O9	CCOC(=O)C(C1=C(C2=C(C=C(C=C2)O)OC1=O)O)C3=C(C4=CC=CC=C4OC3=O)O	HOQKQBQANVGWAZ-UHFFFAOYSA-N	No	2.1	424.079	0
160635	3-((Aminoiminomethyl)amino)-L-alanine			C4H10N4O2	C(C(C(=O)O)N)N=C(N)N	XNBJHKABANTVCP-REOHCLBHSA-N	No	-4.9	146.08	0
102336	2818-58-8	C02578		C12H16O6	C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O	NEZJDVYDSZTRFS-YBXAARCKSA-N	No	-0.9	256.095	0
127614	Cysteine isopropyl ester			C6H13NO2S	CC(C)OC(=O)C(CS)N	HXHFZINLHDNRTP-YFKPBYRVSA-N	No	0.3	163.067	0
44562	UNII-58LEO57GJB			C18H17NO3	CCC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O	AYDXAULLCROVIT-HNNXBMFYSA-N	No	3.1	295.121	0
27525	a-Chloralose	C18707		C8H11Cl3O6	C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O	OJYGBLRPYBAHRT-OPKHMCHVSA-N	No	1	307.962	0
29137	Trimetoquinol			C19H24ClNO5	COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O.Cl	UHSXRTHJCJGEKG-UHFFFAOYSA-N	Yes	NA	381.134	0
129629480	glutamine pyruvate			C8H12N2O6	CC(=O)C(=O)OOC(=O)C(CCC(=O)N)N	QIQFLMKYOPAMLL-UHFFFAOYSA-N	No	-1.6	232.07	0
5702274	Clobetasol-17-propionate			C25H32ClFO5	CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl	CBGUOGMQLZIXBE-BHPVMOEKSA-N	No	3.8	466.192	0
44214	IPROPLATIN			C6H22Cl2N2O2Pt	CC(C)N.CC(C)N.O.O.Cl[Pt]Cl	DQSHQBDTHGZRSN-UHFFFAOYSA-L	Yes	NA	419.071	0
84334	1-benzyl-4-(chloromethyl)benzene			C14H13Cl	C1=CC=C(C=C1)CC2=CC=C(C=C2)CCl	VYNOLHAQTWUNLJ-UHFFFAOYSA-N	No	4.2	216.071	0
6931234	meso-1,2-Diphenylethylenediamine			C14H16N2	C1=CC=C(C=C1)C(C(C2=CC=CC=C2)N)N	PONXTPCRRASWKW-OKILXGFUSA-N	No	1.4	212.131	0
5281327	BRASSICASTEROL	C08813		C28H46O	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	OILXMJHPFNGGTO-ZAUYPBDWSA-N	No	8	398.355	0
194227	Aahnma			C14H22N6O5	CC(C(=O)NC(=O)C(CC1=CN=CN1)NC)NC(=O)C(CC(=O)O)N	ASXVIMLMKBBXCK-HGNGGELXSA-N	No	-4.8	354.165	0
5288173	Ethyl retinamide			C22H33NO	CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	WKYDOCGICAMTKE-NBIQJRODSA-N	No	6.4	327.256	0
5379396	Retinoylglycine			C22H31NO3	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NCC(=O)O)C)C	ZETCVMXUHPTVOW-VTLMDCEISA-N	No	5.6	357.23	0
6439237	N-(Retinoyl)-DL-leucine			C26H39NO3	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC(CC(C)C)C(=O)O)C)C	XILISIALPJYAMY-GTCOHCSCSA-N	No	7.4	413.293	0
6270	4'-Aminopropiophenone			C9H11NO	CCC(=O)C1=CC=C(C=C1)N	FSWXOANXOQPCFF-UHFFFAOYSA-N	No	1.7	149.084	0
87509241	hydrochloride biotin			C10H17ClN2O3S	C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2.Cl	UHWMQIKLNVGJTC-UFLZEWODSA-N	Yes	NA	280.065	0
4344	N-Aminodeanol			C4H13N2O+	C[N+](C)(CCO)N	AJDKDFHZEYMLII-UHFFFAOYSA-N	No	-1.2	105.103	1
1548972	fluvastatin	"C07014;D07983"	HMDB0015227	C24H26FNO4	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F	FJLGEFLZQAZZCD-JUFISIKESA-N	No	3.5	411.185	0
3865578	4-chloro-2-methylphenoxyacetate			C9H8ClO3-	CC1=C(C=CC(=C1)Cl)OCC(=O)[O-]	WHKUVVPPKQRRBV-UHFFFAOYSA-M	No	3.1	199.016	-1
129821803	fructose-6-phosphate lactate			C9H15O13P	CC(C(=O)OOP1(=O)OC2(O1)C(C(C(C(O2)(CO)O)O)O)O)O	CYIQBIVJURIZDH-FEBNUDBRSA-N	No	-3.9	362.025	0
68381	Perilla ketone		HMDB0035328	C10H14O2	CC(C)CCC(=O)C1=COC=C1	LVHLZMUFIYAEQB-UHFFFAOYSA-N	No	2.8	166.099	0
5353666	hepoxilin A3			C20H32O4	CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O	SGTUOBURCVMACZ-LMIMMGIZSA-N	No	4.1	336.23	0
6449940	Hepoxillin A3			C30H49N3O10S	CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)C(CCC(=O)O)N)O	KIKDKMOYZRBMLH-MLXZFANPSA-N	No	-0.6	643.314	0
115142	2,4,6-trinitrobenzenesulfonate			C6H2N3O9S-	C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	NHJVRSWLHSJWIN-UHFFFAOYSA-M	No	-0.6	291.951	-1
9065	Norephedrine HCl			C9H14ClNO	CC(C(C1=CC=CC=C1)O)N.Cl	DYWNLSQWJMTVGJ-UHFFFAOYSA-N	Yes	NA	187.076	0
33042	ribostamycin	"C01759;D08478"		C17H34N4O10	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N	NSKGQURZWSPSBC-VVPCINPTSA-N	No	-6.3	454.227	0
148208	Succinimidyl carbonate			C5H5NO5	C1CC(=O)N(C1=O)OC(=O)O	ZJIFDEVVTPEXDL-UHFFFAOYSA-N	No	-0.7	159.017	0
127583	(2,5-dioxopyrrolidin-1-yl) 5-(2-hydroxyethoxy)-4-oxopentanoate			C11H15NO7	C1CC(=O)N(C1=O)OC(=O)CCC(=O)COCCO	OVPTZXRXNNJKSJ-UHFFFAOYSA-N	No	-2	273.085	0
3051259	D 240			C21H29N3O4S2	C[N+]1(CCCCC1)CCCN2C3=CC=CC=C3SC4=C2N=CC=C4.COS(=O)(=O)[O-]	MIUGFSFQJLMIAW-UHFFFAOYSA-M	Yes	NA	451.16	0
3048184	D 250			C19H23ClN4O2S	C1COCCN1CCCNC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	YSBPCYBJBROXHD-UHFFFAOYSA-N	Yes	NA	406.123	0
188304	Fertirelin	D07957		C55H76N16O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	DGCPIBPDYFLAAX-YTAGXALCSA-N	No	-1	1152.583	0
5460935	Turanose	C19636	HMDB0011740	C12H22O11	C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O	RULSWEULPANCDV-PIXUTMIVSA-N	No	-4.8	342.116	0
23672331	Sodium 2-ethylhexanoate			C8H15NaO2	CCCCC(CC)C(=O)[O-].[Na+]	VYPDUQYOLCLEGS-UHFFFAOYSA-M	Yes	NA	166.097	0
122297	5-Chloromethylfluorescein diacetate			C25H17ClO7	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)CCl)C(=O)O3)C5=C(O2)C=C(C=C5)OC(=O)C	IPJDHSYCSQAODE-UHFFFAOYSA-N	No	4	464.066	0
107948	1,9-DIDEOXYFORSKOLIN			C22H34O5	CC(=O)OC1C(C2C(CCCC2(C3C1(OC(CC3=O)(C)C=C)C)C)(C)C)O	ZKZMDXUDDJYAIB-SUCLLAFCSA-N	No	3.3	378.241	0
87255468	dinitrophenyl glutathione			C16H19N5O10S	C1=CC=C(C=C1)N(C(CCC(=O)NC(CS)C(=O)NCC(=O)O)(C(=O)O)[N+](=O)[O-])[N+](=O)[O-]	HUFCANXPJSBOJI-MEDUHNTESA-N	No	0.6	473.085	0
193590	N-Acetyldesipramine			C20H24N2O	CC(=O)N(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	CNKJDYQMSWTPRH-UHFFFAOYSA-N	No	4.8	308.189	0
23668320	sodium prasterone sulfate			C19H27NaO5S	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C.[Na+]	GFJWACFSUSFUOG-ZJTJBYBXSA-M	Yes	NA	390.148	0
23615963	Mylis			C19H28NaO5S+	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C.[Na+]	GFJWACFSUSFUOG-ZJTJBYBXSA-N	Yes	NA	391.156	1
100062	OH-Ubenimex			C16H24N2O5	CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=C(C=C1)O)N)O	FRMXVEDKXFUWRZ-UHFFFAOYSA-N	No	-1.3	324.169	0
6450084	Albumin blue 633			C18H12ClN5	C1CC(=C(C1=CC(C#N)C#N)Cl)C=C(C#N)C#N.C1=CC=NC=C1	CHFPQLKNWYOHDF-KODGKZAJSA-N	Yes	NA	333.078	0
16015	Acid orange 10	C19372		C16H10N2Na2O7S2	C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]	HSXUHWZMNJHFRV-UHFFFAOYSA-L	Yes	NA	451.972	0
135510215	N-Ethyl-N'-nitro-N-nitrosoguanidine			C3H7N5O3	CCN(C(=N)N[N+](=O)[O-])N=O	ZGONASGBWOJHDD-UHFFFAOYSA-N	No	0.4	161.055	0
54679194	CV-3611			C24H44O6	CCCCCCCCCCCCCCCCCCOC1=C(C(OC1=O)C(CO)O)O	OIRQROBVKNWIIW-UHFFFAOYSA-N	No	7.5	428.314	0
21632	5466-89-7	C15475		C10H12O3	CC(C)C(=O)C1=CC(=C(C=C1)O)O	VDQLKIBLTMPAHI-UHFFFAOYSA-N	No	2.6	180.079	0
164739	levonordefrin	"C11768;D02388"	HMDB0015652	C9H13NO3	CC(C(C1=CC(=C(C=C1)O)O)O)N	GEFQWZLICWMTKF-CDUCUWFYSA-N	No	-0.8	183.09	0
55752	TIOSPIRONE			C24H32N4O2S	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54	ZFZPJDFBJFHYIV-UHFFFAOYSA-N	No	4.3	440.225	0
10008504	actina			C25H33Cl2N5O7	CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)C(C)O)C3=CC=CC=C3)CO	LOHHRJVRAMTARJ-PHCBZKNFSA-N	No	0.6	585.176	0
40703	PINAVERIUM BROMIDE	D07094		C26H41Br2NO4	CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-]	IKGXLCMLVINENI-UHFFFAOYSA-M	Yes	NA	591.138	0
474925	AZT-ddC			C19H25N8O9P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OCC3CCC(O3)N4C=CC(=NC4=O)N)N=[N+]=[N-]	JZBVBZBPDXKIJJ-QZPUYBJASA-N	No	-1.3	540.148	0
5283758	(25S)-1alpha,25,26-trihydroxyvitamin D3 / (25S)-1alpha,25S,26-trihydroxycholecalciferol			C27H44O4	CC(CCCC(C)(CO)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	LUMQIGNPUDCMLN-SEZLTJOTSA-N	No	4	432.324	0
23665721	Aciclovir sodium			C8H10N5NaO3	C1=NC2=C(N1COCCO)N=C(N=C2[O-])N.[Na+]	RMLUKZWYIKEASN-UHFFFAOYSA-M	Yes	NA	247.068	0
123680	98102-63-7			C6H15O15P3	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	MMWCIQZXVOZEGG-NCGNNJKGSA-N	No	-7	419.962	0
7412	BENZOYL CHLORIDE	C19168		C7H5ClO	C1=CC=C(C=C1)C(=O)Cl	PASDCCFISLVPSO-UHFFFAOYSA-N	No	2.9	140.003	0
54613445	32 amino acid peptide			C188H293N53O44S	CC(C)CC(C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C9CCCN9C(=O)C1CCCN1	MZCACYLMMMXSKC-UHFFFAOYSA-N	No	-11.4	4031.211	0
69558	Pentafluorobenzaldehyde			C7HF5O	C(=O)C1=C(C(=C(C(=C1F)F)F)F)F	QJXCFMJTJYCLFG-UHFFFAOYSA-N	No	1.9	195.995	0
2898	cyclofenil	D01281		C23H24O4	CC(=O)OC1=CC=C(C=C1)C(=C2CCCCC2)C3=CC=C(C=C3)OC(=O)C	GVOUFPWUYJWQSK-UHFFFAOYSA-N	No	5.5	364.167	0
44665680	ML190			C27H32N6O3	CC1=C2C(=NC=C1)N(C(=O)C3=CC=CN32)CC(=O)NCCCN4CCN(CC4)C5=CC=C(C=C5)OC	PMTIWRPLQBVEMR-UHFFFAOYSA-N	No	2.7	488.254	0
134825072	Ser-Ala-Phe-Ala-Val-Lys			C29H47N7O8	CC(C)C(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CO)N	MMRWUYIPBPGRSZ-PPSMKJHDSA-N	No	-3.2	621.349	0
304	Cholest-5-en-3-ol			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	HVYWMOMLDIMFJA-UHFFFAOYSA-N	No	8.7	386.355	0
54722	Propylmercury			C3H7Hg	CCC[Hg]	NGDFRFBWXYLPDH-UHFFFAOYSA-N	No	NA	245.025	0
12521352	Mercury, bromopropyl-			C3H7BrHg	CCC[Hg]Br	WPQZXRFFGSOHES-UHFFFAOYSA-M	No	NA	323.944	0
15376	vincamine	"C09251;D08677"		C21H26N2O3	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O	RXPRRQLKFXBCSJ-GIVPXCGWSA-N	No	2.9	354.194	0
90470599	Lewis X antigen			C32H55NO25	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(OC(C4O)OC5C(OC(C(C5O)O)O)CO)CO)O)NC(=O)C)O)O)O	CMQZRJBJDCVIEY-JKWAXHHSSA-N	No	-9.6	853.306	0
21549934	Victorin			C31H45Cl3N6O13	CC(C)C1C(C(=O)NC(=CCl)C(=O)NC(CC2=C(O1)CC(C2=O)O)C(=O)O)NC(=O)C(C(CCCN)O)NC(=O)C(CC(C)C(Cl)Cl)NC(=O)C(O)O	LMRCOCQPONDBMR-NLTLFHTOSA-N	No	-2.8	814.211	0
6439747	2-Propyl-3-pentenoic acid		HMDB0013904	C8H14O2	CCCC(C=CC)C(=O)O	WTMAHJABDOHPDJ-HWKANZROSA-N	No	2.2	142.099	0
128189	Org 6370			C15H19N	CN(C)C1C2CC=CC1CC3=CC=CC=C23	KUBLWHSLTUANRG-UHFFFAOYSA-N	No	3.1	213.152	0
53467	FLUZINAMIDE	D04239		C12H13F3N2O2	CNC(=O)N1CC(C1)OC2=CC=CC(=C2)C(F)(F)F	YULWJRNIKFFGNU-UHFFFAOYSA-N	No	1.9	274.093	0
68296	3H-1,2-Dithiole-3-thione		HMDB0035702	C3H2S3	C1=CSSC1=S	LZENMJMJWQSSNJ-UHFFFAOYSA-N	No	1.2	133.932	0
54189720	6H-Thiopyrano[3,2-d]pyrimidine			C7H6N2S	C1C=CC2=NC=NC=C2S1	PHQVXPYZZSPBHC-UHFFFAOYSA-N	No	1.1	150.025	0
65700	Metapramine			C16H18N2	CNC1CC2=CC=CC=C2N(C3=CC=CC=C13)C	YXVZOBVWVRFPTE-UHFFFAOYSA-N	No	3	238.147	0
68502	Bromohydroquinone			C6H5BrO2	C1=CC(=C(C=C1O)Br)O	REFDOIWRJDGBHY-UHFFFAOYSA-N	No	2.2	187.947	0
92341	Anadur			C33H46O4	CCCCCCOC1=CC=C(C=C1)CCC(=O)OC2CCC3C2(CCC4C3CCC5=CC(=O)CCC45)C	PQKRYXHYWWQULJ-JMKYFRMNSA-N	No	7.4	506.34	0
36604	Levmetamfetamine	D02291		C10H15N	CC(CC1=CC=CC=C1)NC	MYWUZJCMWCOHBA-SECBINFHSA-N	No	2.1	149.12	0
512874	18194-25-7			C32H64NO8P	CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	IJFVSSZAOYLHEE-SSEXGKCCSA-N	No	9.1	621.437	0
173953	Dilauroylphosphatidylglycerol			C30H59O10P	CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC	LHCZDUCPSRJDJT-UHFFFAOYSA-N	No	7.8	610.385	0
5496888	70967-97-4			C30H36N6O9	CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)CCC(=O)O	LKDMKWNDBAVNQZ-WJNSRDFLSA-N	No	1.2	624.254	0
92242	Fluoromisonidazole			C6H8FN3O3	C1=CN(C(=N1)[N+](=O)[O-])CC(CF)O	HIIJZYSUEJYLMX-UHFFFAOYSA-N	No	-0.5	189.055	0
124720	Idarubicinone			C20H16O7	CC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=CC=CC=C4C3=O)O)O)O	ZUFQFGSMHXKORU-YUNKPMOVSA-N	No	1.7	368.09	0
68202527	n,n'-diethyl-m-toluamide			C12H17NO	CCC1=C(C=CC=C1C)C(=O)NCC	DIBVQPBOLRPBAF-UHFFFAOYSA-N	No	2.7	191.131	0
129628517	Calcium urate			C10H6CaN8O6	C12=C(NC(=O)N1)[N-]C(=O)NC2=O.C12=C(NC(=O)N1)[N-]C(=O)NC2=O.[Ca+2]	XIKIPZDTTJQYGT-UHFFFAOYSA-L	Yes	NA	374.004	0
11986122	Ferrocene monocarboxylic acid			C11H10FeO2-6	[CH-]1[CH-][CH-][CH-][CH-]1.C1=C[C-](C=C1)C(=O)O.[Fe]	ZJYYFGVNIWNYII-UHFFFAOYSA-N	Yes	NA	230.003	-6
24847772	Co-Renitec			C31H40ClN5O13S2	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl.C(=CC(=O)O)C(=O)O	OASLOVLCVJMPCI-IKNOHHBKSA-N	Yes	NA	789.175	0
6410751	Chloride Hydrochloride			Cl2H-	Cl.[Cl-]	IXCSERBJSXMMFS-UHFFFAOYSA-M	Yes	NA	70.946	-1
33676	4-Ketocyclophosphamide	C07644	HMDB0060686	C7H13Cl2N2O3P	C1COP(=O)(NC1=O)N(CCCl)CCCl	VBMZHOCORXMDJU-UHFFFAOYSA-N	No	0.1	274.004	0
12748	4-METHYLTHIAZOLE		HMDB0033116	C4H5NS	CC1=CSC=N1	QMHIMXFNBOYPND-UHFFFAOYSA-N	No	1	99.014	0
5702804	84551-43-9			C10H2F18	C(=CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F	FSOCDJTVKIHJDC-OWOJBTEDSA-N	No	6.7	463.987	0
13848245	12002-62-9			AgCd	[Ag].[Cd]	NSAODVHAXBZWGW-UHFFFAOYSA-N	Yes	NA	220.808	0
72098	Fenoverine	D07095		C26H25N3O3S	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64	UBAJTZKNDCEGKL-UHFFFAOYSA-N	No	4.2	459.162	0
23111554	poly(lactic acid-co-glycolic acid)			C5H8O5	CC(C(=O)O)OC(=O)CO	HKVBZVITUCIVRZ-UHFFFAOYSA-N	No	-0.5	148.037	0
191040	AT-308			C19H19N3O4	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)C2=NOC(=N2)C3=CN=CC=C3	KQUZJAMAMASQDO-UHFFFAOYSA-N	No	3.2	353.138	0
5702744	MC 540			C26H33N3O6S2	CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC	SKDUSRXOWAXOCO-ZREQCHBWSA-N	No	4.6	547.181	0
10446031	4-Quinol sulphate			C12H18O5S	CC(C)C1=CC(=CC(=C1O)C(C)C)OS(=O)(=O)O	RKAQPQOYAJQIAA-UHFFFAOYSA-N	No	2.9	274.087	0
6433351	Demethyldoxepin			C18H19NO	CNCCC=C1C2=CC=CC=C2COC3=CC=CC=C31	HVKCEFHNSNZIHO-MHWRWJLKSA-N	No	3.8	265.147	0
667477	doxepin	"C06971;D07875"		C19H21NO	CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31	ODQWQRRAPPTVAG-GZTJUZNOSA-N	No	4.3	279.162	0
5353833	cis-Desmethyldoxepin		HMDB0060840	C18H19NO	CNCCC=C1C2=CC=CC=C2COC3=CC=CC=C31	HVKCEFHNSNZIHO-YBEGLDIGSA-N	No	3.8	265.147	0
6434755	Didesmethyl doxepin		HMDB0060816	C17H17NO	C1C2=CC=CC=C2C(=CCCN)C3=CC=CC=C3O1	HLUSHBJOSPBFOC-OQLLNIDSSA-N	No	3.3	251.131	0
129677262	uric acid citrate			C11H6N4O10	C1C(=O)ON2C3=C(NC2=O)N4C(=O)N(C3=O)OC(=O)CC1(C(=O)O4)O	DEVMSNHDSFZGGN-UHFFFAOYSA-N	No	-2.5	354.008	0
10091655	m-Nisoldipine			C20H24N2O6	CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC	MRSJBSHLMOBYSH-UHFFFAOYSA-N	No	3.8	388.163	0
8786	Benzyl chloroacetate			C9H9ClO2	C1=CC=C(C=C1)COC(=O)CCl	SOGXBRHOWDEKQB-UHFFFAOYSA-N	No	2.6	184.029	0
159285	3'-Deoxyadenosine 1-oxide			C10H13N5O4	C1C(OC(C1O)N2C=NC3=C2N=CN(C3=N)O)CO	DIRJXXLRJXTDMP-BAJZRUMYSA-N	No	-1.9	267.097	0
65562	Cordycepin triphosphate			C10H16N5O12P3	C1C(OC(C1O)N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	NLIHPCYXRYQPSD-BAJZRUMYSA-N	No	-4.5	491.001	0
135513783	3'-Deoxyinosine			C10H12N4O4	C1C(OC(C1O)N2C=NC3=C2N=CNC3=O)CO	RPZDLTVHZJHPAW-BAJZRUMYSA-N	No	-1.7	252.086	0
125219	Octadecylphosphocholine			C23H50NO4P	CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C	ZBNJXSZNWZUYCI-UHFFFAOYSA-N	No	7.8	435.348	0
6439461	Erucylphosphocholine			C27H56NO4P	CCCCCCCCC=CCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C	KCRSJPCXPQESIU-SEYXRHQNSA-N	No	9	489.395	0
2769978	3-(1-aminoethyl)adamantan-1-ol			C12H21NO	CC(C12CC3CC(C1)CC(C3)(C2)O)N	JVWKHPHTJHFQAN-UHFFFAOYSA-N	No	1.2	195.162	0
14813615	117821-36-0			C12H21NO	CC(C12CC3CC(C1)C(C(C3)C2)O)N	IKZHOAXNYUBUDD-UHFFFAOYSA-N	No	1.1	195.162	0
7048784	(1S)-1-(adamantan-1-yl)ethan-1-amine			C12H21N	CC(C12CC3CC(C1)CC(C3)C2)N	UBCHPRBFMUDMNC-JKJWBTBISA-N	No	2.6	179.167	0
401	DL-Cycloserine	C06682		C3H6N2O2	C1C(C(=O)NO1)N	DYDCUQKUCUHJBH-UHFFFAOYSA-N	No	-1.5	102.043	0
6426640	Anhydroerythromycin			C37H65NO12	CCC1C2(C(C(C3(O2)C(CC(O3)(C(C(C(C(C(=O)O1)C)OC4CC(C(C(O4)C)O)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)C)C)C)O)C	YKAVHPRGGAUFDN-NENNNXMJSA-N	No	3.2	715.451	0
135413509	Pcf 39			C17H26N8O5	C1=NC2=C(C(=O)N1)N=CN2CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O	UXOOSQUBNBVHPO-NSHDSACASA-N	No	-1	422.203	0
135455459	NSC606495			C12H12N4O3	CC1(CC(=C)C(=O)O1)CN2C=NC3=C2N=CNC3=O	DKGIDXRLFYRRKD-UHFFFAOYSA-N	No	0.2	260.091	0
14091	1-METHYL-2-PROPYLBENZENE		HMDB0032627	C10H14	CCCC1=CC=CC=C1C	YQZBFMJOASEONC-UHFFFAOYSA-N	No	4.1	134.11	0
6438550	delta 7-Pga1			C21H32O4	CCCCCC(C=CC1C=CC(=O)C1=CCCCCCC(=O)OC)O	IXHOCKABYZKXPB-KSEGEHKCSA-N	No	4.5	348.23	0
25295	Chloropyramine	D07195	HMDB0015690	C16H20ClN3	CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2	ICKFFNBDFNZJSX-UHFFFAOYSA-N	No	3.9	289.135	0
123707	amosulalol hydrochloride	D01469		C18H25ClN2O5S	CC1=C(C=C(C=C1)C(CNCCOC2=CC=CC=C2OC)O)S(=O)(=O)N.Cl	JRVCPDVOFCWKAG-UHFFFAOYSA-N	Yes	NA	416.117	0
3319578	6-(4-Nitrobenzylthio)-purine			C12H9N5O2S	C1=CC(=CC=C1CSC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	UBRDHOJAHBCLCW-UHFFFAOYSA-N	No	2.3	287.048	0
6245	tubercidin			C11H14N4O4	C1=CN(C2=C1C(=NC=N2)N)C3C(C(C(O3)CO)O)O	HDZZVAMISRMYHH-KCGFPETGSA-N	No	-1.3	266.102	0
447199	Formycin			C10H13N5O4	C1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)CO)O)O	KBHMEHLJSZMEMI-KSYZLYKTSA-N	No	-2.2	267.097	0
135449281	formycin b			C10H12N4O5	C1=NC2=C(NN=C2C(=O)N1)C3C(C(C(O3)CO)O)O	MTCJZZBQNCXKAP-KSYZLYKTSA-N	No	-2.5	268.081	0
30928	DISOPYRAMIDE PHOSPHATE	"C07740;D00637"		C21H32N3O5P	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C.OP(=O)(O)O	CGDDQFMPGMYYQP-UHFFFAOYSA-N	Yes	NA	437.208	0
183246	N-Desmethyladinazolam mesylate			C19H20ClN5O3S	CNCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4.CS(=O)(=O)O	XBBBHTCBPLIACE-UHFFFAOYSA-N	Yes	NA	433.098	0
5511	tolperisone	D08617		C16H23NO	CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2	FSKFPVLPFLJRQB-UHFFFAOYSA-N	No	3.4	245.178	0
688590	UNII-Y6V53QNY7P			C16H23NO	CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2	FSKFPVLPFLJRQB-CQSZACIVSA-N	No	3.4	245.178	0
151448	7121-60-0			C19H26O3	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)CO	ZZHNYTLKRMBVAI-NLPXPOPTSA-N	No	2.1	302.188	0
128934	67881-98-5			C11H22NO6P	CC(=C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C	ZSZRUEAFVQITHH-UHFFFAOYSA-N	No	-0.2	295.118	0
72031	UNII-06241B5S4P			C11H18N2O4Pt	C1CC(NC1)CN.C1CC(C1)(C(=O)[O-])C(=O)[O-].[Pt+2]	XXUHLUDUCZQMDI-UTYJZAQGSA-L	Yes	NA	437.091	0
160706	Aldosterone 18-glucuronide		HMDB0010345	C27H36O11	CC12CCC(=O)C=C1CCC3C2C4CC5(C3CCC5C(=O)CO)C(O4)OC6C(C(C(C(O6)C(=O)O)O)O)O	OMRIQCUHVVBJKI-ACOLCOCVSA-N	No	-0.1	536.226	0
91610	Gliquidone	D02430	HMDB0015381	C27H33N3O6S	CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C	LLJFMFZYVVLQKT-UHFFFAOYSA-N	No	4.6	527.209	0
29168	Of 2445			C17H23ClN2O	C[NH+](C)CCCN1C2=CC=CC=C2C3=C1C(=O)CCC3.[Cl-]	XYKKYEHAVVMKLB-UHFFFAOYSA-N	Yes	NA	306.15	0
125276	Mdp-gdp			C54H98N4O15	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC	QWBADGLTIJHEGX-IUNAUVRHSA-N	No	11.1	1042.703	0
11961431	Nafamostat dimethanesulfonate			C21H25N5O8S2	CS(=O)(=O)[O-].CS(=O)(=O)[O-].C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=[NH2+])N)[NH+]=C(N)N	SRXKIZXIRHMPFW-UHFFFAOYSA-N	Yes	NA	539.114	0
34466	OCTACHLOROSTYRENE	C18148		C8Cl8	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl	RUYUCCQRWINUHE-UHFFFAOYSA-N	No	7.4	379.745	0
6435413	5-Butyl-5-cyclooctenylbarbitursaeure [German]			C16H24N2O3	CCCCC1(C(=O)NC(=O)NC1=O)C2=CCCCCCC2	GGFCDDYSRFRVNY-FMIVXFBMSA-N	No	3.7	292.179	0
7895	2-Pentanone	C01949	HMDB0034235	C5H10O	CCCC(=O)C	XNLICIUVMPYHGG-UHFFFAOYSA-N	No	0.9	86.073	0
441193	Carbidopa-levodopa	C06870		C19H25N3O8	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1CC(C(=O)O)N)O)O	IVTMXOXVAHXCHI-ZCMDIHMWSA-N	Yes	NA	423.164	0
119430	4-Quinolinamine, N-hydroxy-			C9H8N2O	C1=CC=C2C(=C1)C(=CC=N2)NO	UPENJLLEQPCGBD-UHFFFAOYSA-N	No	0.4	160.064	0
5360001	4-Hydroxyaminoquinoline N-oxide	C04050		C9H8N2O2	C1=CC=C2C(=C1)C(=NO)C=CN2O	KCGKBOFRVKLKOO-CSKARUKUSA-N	No	1.5	176.059	0
432824	Oxaflozane	D07340		C14H18F3NO	CC(C)N1CCOC(C1)C2=CC(=CC=C2)C(F)(F)F	FVYUQFQCEOZYHZ-UHFFFAOYSA-N	No	3.2	273.134	0
71300623	THYMIC FACTOR, CIRCULATING			C33H54N12O15	CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C1CCC(=O)N1	LIFNDDBLJFPEAN-YTAPOSPOSA-N	No	-10.9	858.383	0
12314042	Pemptoporphyrin			C32H32N4O4	CC1=CC2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C	DKAGEROMGGJASM-UHFFFAOYSA-N	No	3.9	536.242	0
6617	Phenaglycodol			C11H15ClO2	CC(C)(C(C)(C1=CC=C(C=C1)Cl)O)O	HTYIXCKSEQQCJO-UHFFFAOYSA-N	No	1.8	214.076	0
135926	Pam3Cys-OH			C54H103NO7S	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)O	PZFZLRNAOHUQPH-GOOVXGPGSA-N	No	21.6	909.746	0
135889	87173-03-3			C67H124N6O14S	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)O	LXPAYSRLFXJBQQ-NXCWWGNDSA-N	No	17	1268.89	0
8041	N,N'-METHYLENEBISACRYLAMIDE			C7H10N2O2	C=CC(=O)NCNC(=O)C=C	ZIUHHBKFKCYYJD-UHFFFAOYSA-N	No	0.1	154.074	0
83648	Bismaleimide			C21H14N2O4	C1=CC(=CC=C1CC2=CC=C(C=C2)N3C(=O)C=CC3=O)N4C(=O)C=CC4=O	XQUPVDVFXZDTLT-UHFFFAOYSA-N	No	2.1	358.095	0
15050	Trimethyl orthoacetate			C5H12O3	CC(OC)(OC)OC	HDPNBNXLBDFELL-UHFFFAOYSA-N	No	0.2	120.079	0
135474247	PD-116124			C9H14N6O4	C(C(CO)OCN1C2=C(C(=O)NC(=N2)N)N=C1N)O	SYAUXCCCMBAREC-UHFFFAOYSA-N	No	-2.9	270.108	0
8730	D-Thyroxine		HMDB0014651	C15H11I4NO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N	XUIIKFGFIJCVMT-GFCCVEGCSA-N	No	2.4	776.687	0
8288	Ambenonium chloride	D01001		C28H42Cl4N4O2	CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-]	DXUUXWKFVDVHIK-UHFFFAOYSA-N	Yes	NA	608.203	0
123844	Didemnin A			C49H78N6O12	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)NC)C)CC3=CC=C(C=C3)OC)C)CC(C)C)C)C(C)C)O	XQZOGOCTPKFYKC-VSZULPIASA-N	No	5.8	942.568	0
567743	N-Methyl-dl-leucine			C7H15NO2	CC(C)CC(C(=O)O)NC	XJODGRWDFZVTKW-UHFFFAOYSA-N	No	-1.2	145.11	0
6450513	Vicolide D			C20H26O7	CC1CC(=O)C=C(CC2C(C(C1OC(=O)C3(C(O3)C)C)O)C(=C)C(=O)O2)C	LMCSPYCFRTWDOG-HAZRYHAPSA-N	No	1.3	378.168	0
62326	2-Mercaptopropionic acid		HMDB0031520	C3H6O2S	CC(C(=O)O)S	PMNLUUOXGOOLSP-UHFFFAOYSA-N	No	0.5	106.009	0
21841152	pyrene-maleimide			C20H11NO2	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C5=CC(=O)NC5=O	XNYADQAHHJHQJA-UHFFFAOYSA-N	No	4	297.079	0
56841091	L-NDDP			C26H50N2O4Pt	CC(C)(C)CCCCCC(=O)[O-].CC(C)(C)CCCCCC(=O)[O-].C1CCC(C(C1)[NH-])[NH-].[Pt+4]	ALPHSAWEOKVWID-UHFFFAOYSA-L	Yes	NA	649.342	0
54677972	isoxicam	D04639		C14H13N3O5S	CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	YYUAYBYLJSNDCX-UHFFFAOYSA-N	No	3	335.058	0
12905096	Isoxazol-3-ylmethanol			C4H5NO2	C1=CON=C1CO	GBCAGXLDCTZCCT-UHFFFAOYSA-N	No	-0.5	99.032	0
27290	N-Methylsaccharin			C8H7NO3S	CN1C(=O)C2=CC=CC=C2S1(=O)=O	DDIIAJRLFATEEE-UHFFFAOYSA-N	No	0.6	197.015	0
151141	Temazepam glucuronide			C22H21ClN2O8	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=C4	KFYGTOURBGCWNQ-RYEQXAIWSA-N	No	1.3	476.099	0
365701	Acylfulvene			C14H16O2	CC1=CC2=C(C3(CC3)C(C(=O)C2=C1)(C)O)C	HLAKJNQXUARACO-ZDUSSCGKSA-N	No	1.1	216.115	0
108082	Propacetamol hydrochloride	D08434		C14H21ClN2O3	CCN(CC)CC(=O)OC1=CC=C(C=C1)NC(=O)C.Cl	WGTYJNGARJPYKG-UHFFFAOYSA-N	Yes	NA	300.124	0
129657158	sodium benzoate sodium salicylate			C14H10Na2O5	C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C(=C1)C(=O)O)[O-].[Na+].[Na+]	OMCQRKBUDMTXJY-UHFFFAOYSA-L	Yes	NA	304.032	0
22149492	ethylbenzene styrene			C16H18	CCC1=CC=CC=C1.C=CC1=CC=CC=C1	JMNDBSWHIXOJLR-UHFFFAOYSA-N	Yes	NA	210.141	0
168145	BRADYKININ (1-7)			C35H52N10O9	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)O	CRROPKNGCGVIOG-QCOJBMJGSA-N	No	-4.7	756.392	0
177595	BORATE ION			BH4O4-	[B-](O)(O)(O)O	KCFLOKKYWBPKFN-UHFFFAOYSA-N	No	NA	79.02	-1
133222	79551-14-7			C16H8N4Na2O8S2	C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(O3)S(=O)(=O)[O-])C4=CC=C(O4)S(=O)(=O)[O-].[Na+].[Na+]	IVLSEFOVPQFJBB-UHFFFAOYSA-L	Yes	NA	493.958	0
444022	Sultamicillin	D05972		C25H30N4O9S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)C	OPYGFNJSCUDTBT-PMLPCWDUSA-N	No	0.7	594.145	0
40127	carteolol hydrochloride	D00599		C16H25ClN2O3	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O.Cl	FYBXRCFPOTXTJF-UHFFFAOYSA-N	Yes	NA	328.155	0
3085253	Didemethylclomipramine			C17H19ClN2	C1CC2=CC=CC=C2N(C3=C1C=CC(=C3)Cl)CCCN	LHDZEFLZJRLKPT-UHFFFAOYSA-N	No	4.2	286.124	0
10018695	UNII-17PE41HJN3		HMDB0060803	C18H21ClN2O	CNCCCN1C2=C(CCC3=C1C=C(C=C3)Cl)C=C(C=C2)O	MRLCQGACIDFFSH-UHFFFAOYSA-N	No	4.4	316.134	0
79784	Tricine			C6H13NO5	C(C(=O)O)NC(CO)(CO)CO	SEQKRHFRPICQDD-UHFFFAOYSA-N	No	-5.1	179.079	0
19658	3811-73-2			C5H4NNaOS	C1=CC(=S)N(C=C1)[O-].[Na+]	XNRNJIIJLOFJEK-UHFFFAOYSA-N	Yes	NA	148.991	0
11979704	14221-01-3			C72H60P4Pd	C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Pd]	NFHFRUOZVGFOOS-UHFFFAOYSA-N	Yes	NA	1154.268	0
5376741	4-chlorophenyl			C6H4Cl	C1=CC(=CC=[C]1)Cl	GEAXLHPORCRESC-UHFFFAOYSA-N	No	2.9	111	0
11332432	Hastelloy C			CoCr	[Cr].[Co]	WAIPAZQMEIHHTJ-UHFFFAOYSA-N	Yes	NA	110.874	0
133826	Cumelon			C17H24ClNO3	C1CC(CCC1CN)C(=O)C2=CC=C(C=C2)CCC(=O)O.Cl	SQPDKJPOCJNLSJ-UHFFFAOYSA-N	Yes	NA	325.144	0
5284499	OLEYL ALCOHOL	D05245	HMDB0029632	C18H36O	CCCCCCCCC=CCCCCCCCCO	ALSTYHKOOCGGFT-KTKRTIGZSA-N	No	7.4	268.277	0
132223	5-Hydroxy-4,6,7-trimethyl-2,3-dihydrobenzofuran-2-acetic acid			C13H16O4	CC1=C(C(=C2CC(OC2=C1C)CC(=O)O)C)O	FUWYMDOAFXKROW-UHFFFAOYSA-N	No	2.2	236.105	0
3032445	Iodothiouracil			C4H3IN2OS	C1=C(C(=O)NC(=S)N1)I	MYUHSNVSHMCUMD-UHFFFAOYSA-N	No	0.6	253.901	0
62414	TRIETHYLENE GLYCOL DIACRYLATE			C12H18O6	C=CC(=O)OCCOCCOCCOC(=O)C=C	INQDDHNZXOAFFD-UHFFFAOYSA-N	No	0.9	258.11	0
18354200	nitrobenzylpyridine			C12H10N2O2	C1=CC=C(C=C1)CC2=C(C=CC=N2)[N+](=O)[O-]	FZQZRBQKXXGAMZ-UHFFFAOYSA-N	No	2.6	214.074	0
169520	2,6-bis(4-chlorophenyl)pyridine-4-carboxylic acid			C18H11Cl2NO2	C1=CC(=CC=C1C2=CC(=CC(=N2)C3=CC=C(C=C3)Cl)C(=O)O)Cl	AHXHKFWCZJASTQ-UHFFFAOYSA-N	No	5	343.017	0
155707	N-Hydroxynorcocaine			C16H19NO5	COC(=O)C1C2CCC(N2O)CC1OC(=O)C3=CC=CC=C3	NETRAGHALNKERF-DBBXXEFVSA-N	No	1.8	305.126	0
5484131	ceftazidime			C22H22N6O7S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	ORFOPKXBNMVMKC-KZBLUZIOSA-N	No	0.4	546.099	0
137381	Lantadene C			C35H54O5	CCC(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C	KVXZSWTXYDUXID-IXQBYEQGSA-N	No	8	554.397	0
6436598	Rehmannic acid			C35H52O5	CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C	KCLIRHUTOPOHKJ-LSZVMECJSA-N	No	7.8	552.381	0
8761	Bicine		HMDB0011727	C6H13NO4	C(CO)N(CCO)CC(=O)O	FSVCELGFZIQNCK-UHFFFAOYSA-N	No	-3.8	163.084	0
159501	AL-3152			C16H10F2N2O3	COC1=C2C3=C(C=C(C=C3)F)C4(C2=CC(=C1)F)C(=O)NC(=O)N4	FYDPXVSFSSBHGW-UHFFFAOYSA-N	No	2	316.066	0
19005	ZINC CARBONATE			CO3Zn	C(=O)([O-])[O-].[Zn+2]	FMRLDPWIRHBCCC-UHFFFAOYSA-L	Yes	NA	123.914	0
5377784	Chlorfenvinphos			C12H14Cl3O4P	CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl	FSAVDKDHPDSCTO-WQLSENKSSA-N	No	3.1	357.97	0
229021	Methandriol	"C14493;D08196"		C20H32O2	CC12CCC(CC1=CCC3C2CCC4(C3CCC4(C)O)C)O	WRWBCPJQPDHXTJ-DTMQFJJTSA-N	No	3.7	304.24	0
65681	Isbufylline			C11H16N4O2	CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2C)C	WHUWQSQEVISUMC-UHFFFAOYSA-N	No	0.8	236.127	0
254765	Flugestone	D07968		C21H29FO4	CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	OFSXGKOMEGSTSE-BPSSIEEOSA-N	No	1.8	364.205	0
6440717	Foromacidine A			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-KWBWCIJSSA-N	No	2.1	842.514	0
135398558	Citrovorum factor			C20H21N7O7-2	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	VVIAGPKUTFNRDU-STQMWFEESA-L	No	0.1	471.15	-2
2824993	81196-09-0			C13H17NO4	CC(C)(C)OC(=O)NC1=CC=C(C=C1)CC(=O)O	ZXYKUPPWJMOKGE-UHFFFAOYSA-N	No	1.9	251.116	0
6567	1,2-DIAMINOPROPANE		HMDB0013136	C3H10N2	CC(CN)N	AOHJOMMDDJHIJH-UHFFFAOYSA-N	No	-1.2	74.084	0
21960270	fluoroisothiocyanate			CFNS	C(=NF)=S	SXXHYAMKYMNIHI-UHFFFAOYSA-N	No	2.2	76.974	0
37186	AVRIDINE	D03017		C43H90N2O2	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CCCN(CCO)CCO	WXNRAKRZUCLRBP-UHFFFAOYSA-N	No	17	666.7	0
16138008	gamma-ENDORPHIN			C83H131N19O27S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	GASYAMBJHBRTOE-WHDBNHDESA-N	No	-8.6	1857.918	0
119274	Atenolol hydrochloride			C14H23ClN2O3	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O.Cl	FFDDLJYKJQGSPW-UHFFFAOYSA-N	Yes	NA	302.14	0
13727	Sernyl			C17H26ClN	C1CCC(CC1)(C2=CC=CC=C2)[NH+]3CCCCC3.[Cl-]	BUAJNGPDPGKBGV-UHFFFAOYSA-N	Yes	NA	279.175	0
53700591	Indole lactic acid			C11H11NO3	C1=CC=C2C(=C1)C=C(N2)CC(C(=O)O)O	BTPYCALWZJUSHX-UHFFFAOYSA-N	No	1.4	205.074	0
2759857	4-Methyl-1H-imidazole-2-thiol			C4H6N2S	CC1=CNC(=S)N1	SBQPDLGIWJRKBS-UHFFFAOYSA-N	No	0.1	114.025	0
167544	2-bromo-3-phenylpropanoic acid			C9H9BrO2	C1=CC=C(C=C1)CC(C(=O)O)Br	WDRSCFNERFONKU-UHFFFAOYSA-N	No	2.6	227.979	0
3474	glafenine	D01351		C19H17ClN2O4	C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl	GWOFUCIGLDBNKM-UHFFFAOYSA-N	No	3.5	372.088	0
160940	Glafenic acid			C16H11ClN2O2	C1=CC=C(C(=C1)C(=O)O)NC2=C3C=CC(=CC3=NC=C2)Cl	HTKGKUISLUERQX-UHFFFAOYSA-N	No	4.4	298.051	0
24847771	Sodium benzoate and sodium phenylacetate			C15H12Na2O4	C1=CC=C(C=C1)CC(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Na+].[Na+]	LLZQUVJCIMFHKK-UHFFFAOYSA-L	Yes	NA	302.053	0
41317	9-cis Acitretin			C21H26O3	CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC	IHUNBGSDBOWDMA-UHFFFAOYSA-N	No	6.1	326.188	0
3292	ethotoin	"C07839;D00708"	HMDB0014892	C11H12N2O2	CCN1C(=O)C(NC1=O)C2=CC=CC=C2	SZQIFWWUIBRPBZ-UHFFFAOYSA-N	No	1	204.09	0
1002	5-Phenylhydantoin			C9H8N2O2	C1=CC=C(C=C1)C2C(=O)NC(=O)N2	NXQJDVBMMRCKQG-UHFFFAOYSA-N	No	0.5	176.059	0
7211	2-ETHYL-1,3-HEXANEDIOL	C14271		C8H18O2	CCCC(C(CC)CO)O	RWLALWYNXFYRGW-UHFFFAOYSA-N	No	1.3	146.131	0
24965	Cobalt sulfate	C17383		CoO4S	[O-]S(=O)(=O)[O-].[Co+2]	KTVIXTQDYHMGHF-UHFFFAOYSA-L	Yes	NA	154.885	0
135403630	Carbovir			C11H13N5O2	C1C(C=CC1N2C=NC3=C2N=C(NC3=O)N)CO	XSSYCIGJYCVRRK-UHFFFAOYSA-N	No	-0.6	247.107	0
135474223	2',3'-Didehydro-2',3'-dideoxyguanosine			C10H11N5O3	C1=CC(OC1CO)N2C=NC3=C2N=C(NC3=O)N	FZYYPNOHKXTKLI-NTSWFWBYSA-N	No	-1.2	249.086	0
15205452	tetrachloroacetic acid			C2Cl4O2	C(=O)(C(Cl)(Cl)Cl)OCl	VLIXEPGDBDQPLR-UHFFFAOYSA-N	No	2.8	197.862	0
292779	Hafnium dioxide			HfO2	O=[Hf]=O	CJNBYAVZURUTKZ-UHFFFAOYSA-N	No	NA	211.936	0
38439	1,2,3,7,8-PENTACHLORODIBENZO-P-DIOXIN	C18099		C12H3Cl5O2	C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl	FSPZPQQWDODWAU-UHFFFAOYSA-N	No	6.6	355.855	0
38251	1,2,3,4,7,8-Hexachlorodibenzodioxin	C18100		C12H2Cl6O2	C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	WCYYQNSQJHPVMG-UHFFFAOYSA-N	No	8.4	389.816	0
23646369	Compound XIV			C25H40N4O6S2	CC1=C(C=CC(=C1C)O)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)C(C(C)C)NC(=O)C(CS)N	AGJSNMGHAVDLRQ-IWFBPKFRSA-N	No	2.3	556.239	0
9003	Buscapine			C21H30BrNO4	CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	HOZOZZFCZRXYEK-GXLSIKBRSA-M	Yes	NA	439.136	0
9595287	OXAMYL	C18419		C7H13N3O3S	CNC(=O)ON=C(C(=O)N(C)C)SC	KZAUOCCYDRDERY-UITAMQMPSA-N	No	-0.5	219.068	0
152032	63768-47-8			C15H11NO5	CC1=C(C2=C(C=C1)C3=C(C(=O)C=C(O3)C(=O)O)C(=O)N2)C	KKCFYNQIBLXNSC-UHFFFAOYSA-N	No	1.4	285.064	0
573621	3-Maleimidopropionic acid			C7H7NO4	C1=CC(=O)N(C1=O)CCC(=O)O	IUTPJBLLJJNPAJ-UHFFFAOYSA-N	No	0	169.038	0
12432	acetic acid amine			C2H7NO2	CC(=O)O.N	USFZMSVCRYTOJT-UHFFFAOYSA-N	Yes	NA	77.048	0
150459	1-Methyl-4-phenyl-2,3-dihydropyridinium			C12H14N+	C[N+]1=CC=C(CC1)C2=CC=CC=C2	XQWOWMFNCZGEIT-UHFFFAOYSA-N	No	1.3	172.113	1
5280569	daphnetin	C03093	HMDB0130547	C9H6O4	C1=CC(=C(C2=C1C=CC(=O)O2)O)O	ATEFPOUAMCWAQS-UHFFFAOYSA-N	No	1.2	178.027	0
122980	Trichloromethyl radical			CCl3	[C](Cl)(Cl)Cl	ZBZJXHCVGLJWFG-UHFFFAOYSA-N	No	2.3	116.907	0
9918881	piperacillin tazobactam			C33H39N9O12S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3	LITBAYYWXZOHAW-XDZRHBBOSA-N	Yes	NA	817.216	0
185594	2,3-DI-TERT-BUTYLPHENOL			C14H22O	CC(C)(C)C1=C(C(=CC=C1)O)C(C)(C)C	SKDGWNHUETZZCS-UHFFFAOYSA-N	No	4.9	206.167	0
656645	UNII-SYW8T997EQ			C20H28N6O10	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N.C(C(C(=O)O)O)(C(=O)O)O	KPUAAIHTPMAPLR-GJAJEHNISA-N	Yes	NA	512.187	0
10234210	Suc-llvy-mca			C40H53N5O10	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CCC(=O)O	UVFAEQZFLBGVRM-MSMWPWNWSA-N	No	4.3	763.379	0
23191549	Thr-Lys		HMDB0029066	C10H21N3O4	CC(C(C(=O)NC(CCCCN)C(=O)O)N)O	YKRQRPFODDJQTC-UHFFFAOYSA-N	No	-4.2	247.153	0
171204	H-Lys-Pro-OH			C11H21N3O3	C1CC(N(C1)C(=O)C(CCCCN)N)C(=O)O	AIXUQKMMBQJZCU-IUCAKERBSA-N	No	-3.3	243.158	0
23366642	lysylprolylarginine			C17H33N7O4	C1CC(N(C1)C(=O)C(CCCCN)N)C(=O)NC(CCCN=C(N)N)C(=O)O	AFLBTVGQCQLOFJ-UHFFFAOYSA-N	No	-5.6	399.259	0
151004	Prolylarginine			C11H21N5O3	C1CC(NC1)C(=O)NC(CCCN=C(N)N)C(=O)O	HMNSRTLZAJHSIK-YUMQZZPRSA-N	No	-4.9	271.164	0
92722	argatroban			C23H36N6O5S	CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C	KXNPVXPOPUZYGB-IOVMHBDKSA-N	No	1.3	508.247	0
6435360	Safrotin			C14H27Cl2NO8P2S	CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C.COP(=O)(OC)OC=C(Cl)Cl	PIMILAJUMDFTLB-BXTVWIJMSA-N	Yes	NA	501.031	0
4684308	Sodium glycinate			C2H4NNaO2	C(C(=O)[O-])N.[Na+]	WUWHFEHKUQVYLF-UHFFFAOYSA-M	Yes	NA	97.014	0
147561	34197-46-1			C18H16ClN3O4	CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC=C(C=C3)N=C(N)N.Cl	DAFWZROYEOVJAL-UHFFFAOYSA-N	Yes	NA	373.083	0
95924	Avenin			C6H14NO5P	CC(C)OC(=O)NP(=O)(OC)OC	XXRYFVCIMARHRS-UHFFFAOYSA-N	No	0.2	211.061	0
49852447	B antigen trisaccharide			C18H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2O)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	XNBZPOHDTUWNMW-VAVSLJLZSA-N	No	-5.3	488.174	0
11846228	1,2-Dioleoyl-sn-glycero-3-phosphoglycerol			C42H79O10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC	DSNRWDQKZIEDDB-GCMPNPAFSA-N	No	12.5	774.541	0
16198954	PR 39			C229H345N69O41	CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CC=CC=C6)C(=O)N7CCCC7C(=O)N8CCCC8C(=O)NC(CCCNC(=N)N)C(=O)NC(CC9=CC=CC=C9)C(=O)N1CCCC1C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N	JTJJGVCUEGCBHL-IWDHFESKSA-N	No	-2.3	4719.71	0
7673	Isothiocyanatobenzene			C7H5NS	C1=CC=C(C=C1)N=C=S	QKFJKGMPGYROCL-UHFFFAOYSA-N	No	3.3	135.014	0
829	2-amino-4-oxobutanoic acid			C4H7NO3	C(C=O)C(C(=O)O)N	HOSWPDPVFBCLSY-UHFFFAOYSA-N	No	-3.9	117.043	0
152231	5-Diazo-4-oxo-L-norvaline			C5H7N3O3	C(C(C(=O)O)N)C(=O)C=[N+]=[N-]	FMHPSVZSLZOGKT-BYPYZUCNSA-N	No	-2.6	157.049	0
146240	N-C-Tyr			C10H12N2O4	C1=CC(=CC=C1CC(C(=O)O)NC(=O)N)O	PNLKYZVGQWCHBH-QMMMGPOBSA-N	No	-0.8	224.08	0
41526	BRN 0764351			C16H22N4O3	CC(C)(C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC)O	ZEHBWBDRLQCJBQ-UHFFFAOYSA-N	No	1.5	318.169	0
2710	chlorcyclizine		HMDB0240224	C18H21ClN2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	WFNAKBGANONZEQ-UHFFFAOYSA-N	No	4.5	300.139	0
10007	CHLORPHENTERMINE	C07559		C10H14ClN	CC(C)(CC1=CC=C(C=C1)Cl)N	ZCKAMNXUHHNZLN-UHFFFAOYSA-N	No	2.6	183.081	0
3081186	119257-33-9			C13H11N3	C1=CC=C2C(=C1)C=CN2NC3=CC=NC=C3	YFXZWVUZIPQSKX-UHFFFAOYSA-N	No	2.9	209.095	0
1268108	5-Iodouridine			C9H11IN2O6	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)I	RKSLVDIXBGWPIS-UAKXSSHOSA-N	No	-1.3	369.966	0
2804	clopamide			C14H20ClN3O3S	CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C	LBXHRAWDUMTPSE-UHFFFAOYSA-N	No	2.3	345.091	0
23622544	UNII-T0RV6T22HZ			C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[N+]3(CC4C=C)[O-])O	WVDIZKMXQMCCAA-ROCUERRRSA-N	No	2.9	340.179	0
51196	6-Hydroxycinchonine			C19H22N2O2	C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O	VJFMSYZSFUWQPZ-BXJNULTDSA-N	No	2.6	310.168	0
91503	hydroquinidine			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-LHHVKLHASA-N	No	3.1	326.199	0
68663	Biriperone			C24H26FN3O	C1CN2CC3=C(CC2CN1CCCC(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N3	YCNCIZWAGQTWBI-UHFFFAOYSA-N	No	2.8	391.206	0
3246881	5,8,10,14-Eicosatetraenoicacid, 12-oxo-, (5Z,8Z,10E,14Z)-			C20H30O3	CCCCCC=CCC(=O)C=CC=CCC=CCCCC(=O)O	GURBRQGDZZKITB-UHFFFAOYSA-N	No	5.1	318.219	0
4053	Merphalan	C19256		C13H18Cl2N2O2	C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl	SGDBTWWWUNNDEQ-UHFFFAOYSA-N	No	-0.5	304.075	0
13987	Stanolone benzoate	C14259		C26H34O3	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC(=O)C5=CC=CC=C5)C	ZGDZDAPCWHIIKB-LVYWIKMTSA-N	No	5.9	394.251	0
218717	A 226			C18H31ClN2O2	CCCCCCOC1=CC=CC=C1NC(=O)CN(CC)CC.Cl	NNSZCGYXOCTDBV-UHFFFAOYSA-N	Yes	NA	342.207	0
332488	2-hydroxyquinoline-3-carboxylic acid			C10H7NO3	C1=CC=C2C(=C1)C=C(C(=O)N2)C(=O)O	XOQQVKDBGLYPGH-UHFFFAOYSA-N	No	1.6	189.043	0
5284441	Phenoxybenzamine hydrochloride	"C07436;D00507"		C18H23Cl2NO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl	VBCPVIWPDJVHAN-UHFFFAOYSA-N	Yes	NA	339.116	0
3081758	Neuac2en			C18H21N5O9	CC(=O)NC1C(C=C(OC1C(C(CNC(=O)C2=C(C=C(C=C2)N=[N+]=[N-])O)O)O)C(=O)O)O	MHIKLXCRRQQUIN-OVJXPFRRSA-N	No	0.3	451.134	0
53627506	isopropylamino			C3H5N	C=C([CH2+])[NH-]	LUWREKROQWZORG-UHFFFAOYSA-N	No	0.5	55.042	0
29924549	DSBA			C7H5Cl2NO5S	C1=C(C(=CC(=C1S(=O)(=O)ON)Cl)Cl)C(=O)O	DHUYKLYJBKXDBM-UHFFFAOYSA-N	No	-1	284.927	0
12045976	Prajmaline			C23H33N2O2+	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O	UAUHEPXILIZYCU-UUEXUKNBSA-N	No	2.7	369.254	1
76959817	Neo-gilurytmal			C27H38N2O8	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O.C(C(C(=O)[O-])O)(C(=O)O)O	VZAUGYDMVQSQAO-VOTNWUEESA-M	Yes	NA	518.263	0
20055544	Neo gilurythmal (TN)	D08404		C27H38N2O8	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O.C(C(C(=O)[O-])O)(C(=O)O)O	VZAUGYDMVQSQAO-NHKMMWDGSA-M	Yes	NA	518.263	0
3082727	dGVTA			C45H69N9O12S2	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)OC)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CC3CCCCC3=S	GTCCRRPRDFVDJK-YMZDKENSSA-N	No	-0.3	991.451	0
8294	LINALYL ACETATE		HMDB0039522	C12H20O2	CC(=CCCC(C)(C=C)OC(=O)C)C	UWKAYLJWKGQEPM-UHFFFAOYSA-N	No	3.3	196.146	0
5484	Tipepidine	D08604		C15H17NS2	CN1CCCC(=C(C2=CC=CS2)C3=CC=CS3)C1	JWIXXNLOKOAAQT-UHFFFAOYSA-N	No	3.7	275.08	0
124167	Piperidine, 4-(1a,10b-dihydro-6H-dibenzo(3,4:6,7)cyclohept(1,2-b)oxiren-6-ylidene)-			C20H19NO	C1CNCCC1=C2C3=CC=CC=C3C4C(O4)C5=CC=CC=C52	LQCXYBFJXNJNQQ-UHFFFAOYSA-N	No	2.4	289.147	0
71482	Azamethiphos	"D07479;C18702"		C9H10ClN2O5PS	COP(=O)(OC)SCN1C2=NC=C(C=C2OC1=O)Cl	VNKBTWQZTQIWDV-UHFFFAOYSA-N	No	1	323.974	0
8022	ETHYL ISOCYANATE			C3H5NO	CCN=C=O	WUDNUHPRLBTKOJ-UHFFFAOYSA-N	No	1.4	71.037	0
458430	3-phenylpropan-1-amine hydrochloride			C9H14ClN	C1=CC=C(C=C1)CCCN.Cl	KLEBMSJOJMXVFP-UHFFFAOYSA-N	Yes	NA	171.081	0
129715773	quinoline succinate			C13H9NO4	C1CC(=O)OC2=NC3=CC=CC=C3C=C2OC1=O	VIBMAOJIPZDYFT-UHFFFAOYSA-N	No	1.7	243.053	0
49883	D 209			C18H23N3S	CCN(CC)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3	ZAKYHFNSOVAXPU-UHFFFAOYSA-N	No	4.1	313.161	0
265546	5604-46-6			C5H3Cl2N3O	C(=O)C1=C(N=C(N=C1Cl)N)Cl	GOJUJUVQIVIZAV-UHFFFAOYSA-N	No	1.2	190.965	0
20307232	1,5-Benzothiazepine			C9H7NS	C1=CC=C2C(=C1)N=CC=CS2	KJFRSZASZNLCDF-UHFFFAOYSA-N	No	1.7	161.03	0
6101895	l-Sotalol			C12H20N2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	ZBMZVLHSJCTVON-LBPRGKRZSA-N	No	0.2	272.119	0
129695769	citrate zinc			C12H16O14Zn3	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Zn].[Zn].[Zn]	BFDFBVDPAJCXMB-UHFFFAOYSA-N	Yes	NA	577.838	0
55690	ISOMAZOLE			C14H13N3O2S	COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3	JQUKCPUPFALELS-UHFFFAOYSA-N	No	1.3	287.073	0
14273571	ferric ethylenediaminetetraacetate			C30H48Fe4N6O24	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Fe].[Fe].[Fe].[Fe]	QHHJVCSFPAOVMI-UHFFFAOYSA-N	Yes	NA	1100.012	0
7741	BETAZOLE		HMDB0014417	C5H9N3	C1=C(NN=C1)CCN	JXDFEQONERDKSS-UHFFFAOYSA-N	No	-0.4	111.08	0
17466	Ponceau 4R	C20344		C20H11N2Na3O10S3	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+]	SWGJCIMEBVHMTA-UHFFFAOYSA-K	Yes	NA	603.927	0
9912	Xanthinol nicotinate	D06334		C19H26N6O6	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O	GEPMAHVDJHFBJI-UHFFFAOYSA-N	Yes	NA	434.191	0
11346228	N4-Acetyl-2'-deoxycytidine			C11H15N3O5	CC(=O)NC1=NC(=O)N(C=C1)C2CC(C(O2)CO)O	RWYFZABPLDFELM-QXFUBDJGSA-N	No	-1	269.101	0
192254	24-Norursodeoxycholic acid			C23H38O4	CC(CC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	QYYDXDSPYPOWRO-JHMCBHKWSA-N	No	4.6	378.277	0
132227	Norursocholic acid			C23H38O5	CC(CC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)(O)O)O)C)C	UJNJKJCBHLCOMS-QTOAEDRXSA-N	No	4.2	394.272	0
3421919	Tyr-Phe		HMDB0029112	C18H20N2O4	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)N	CGWAPUBOXJWXMS-UHFFFAOYSA-N	No	-1.7	328.142	0
129703000	thiobenzamide sulfoxide			C7H5NO2S2	C1=CC2=C(S2=O)C(=C1C(=O)N)S	LPGOIPDJKZPDRH-UHFFFAOYSA-N	No	-0.9	198.976	0
11595	N-BUTYLUREA			C5H12N2O	CCCCNC(=O)N	CNWSQCLBDWYLAN-UHFFFAOYSA-N	No	0.4	116.095	0
56841013	gadopentetate			C14H20GdN3O10	[H+].[H+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	IZOOGPBRAOKZFK-UHFFFAOYSA-K	Yes	NA	548.039	0
5256168	Methanethiosulfonate			CH4O2S2	CS(=O)(=S)O	FHBSGPWHCCIQPG-UHFFFAOYSA-N	No	0.8	111.965	0
159696	Calcium selenite			CaO3Se	[O-][Se](=O)[O-].[Ca+2]	UWZXJRBXKTZILP-UHFFFAOYSA-L	Yes	NA	167.864	0
16683880	dinitrooxylead			N2O6Pb	[N+](=O)([O-])O[Pb]O[N+](=O)[O-]	RLJMLMKIBZAXJO-UHFFFAOYSA-N	No	NA	331.952	0
107953	3,3',4,4'-Tetrabromobiphenyl			C12H6Br4	C1=CC(=C(C=C1C2=CC(=C(C=C2)Br)Br)Br)Br	BVGDXTYHVRFEQZ-UHFFFAOYSA-N	No	6.3	469.716	0
4139004	Dimethylcarbamate			C3H6NO2-	CN(C)C(=O)[O-]	DWLVWMUCHSLGSU-UHFFFAOYSA-M	No	0.4	88.04	-1
567	Phenylmercury			C6H5Hg	C1=CC=C(C=C1)[Hg]	DCNLOVYDMCVNRZ-UHFFFAOYSA-N	No	NA	279.01	0
23505434	Ethanol Glycerol			C5H14O4	CCO.C(C(CO)O)O	BDWFYHUDXIDTIU-UHFFFAOYSA-N	Yes	NA	138.089	0
96815	Hippuryl-Arg			C15H21N5O4	C1=CC=C(C=C1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O	GFLCPYUSPYXNBV-NSHDSACASA-N	No	-0.7	335.159	0
98208	Hippuryl-Lys			C15H21N3O4	C1=CC=C(C=C1)C(=O)NCC(=O)NC(CCCCN)C(=O)O	LRCZLURYHGISRZ-UHFFFAOYSA-N	No	-2	307.153	0
100252	Ribavirin monophosphate			C8H13N4O8P	C1=NC(=NN1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N	SDWIOXKHTFOULX-AFCXAGJDSA-N	No	-3.5	324.047	0
7397	Tosyl chloride			C7H7ClO2S	CC1=CC=C(C=C1)S(=O)(=O)Cl	YYROPELSRYBVMQ-UHFFFAOYSA-N	No	3	189.986	0
86600974	boric acid sodium hydroxide			BH4NaO4	B(O)(O)O.[OH-].[Na+]	QXADHXQCAQTNGW-UHFFFAOYSA-M	Yes	NA	102.01	0
164342	Lamotrigine 2-N-glucuronide		HMDB0061103	C15H16Cl2N5O6+	C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C([N+](=N2)C3C(C(C(C(O3)C(=O)O)O)O)O)N)N	IEVMENHZPOWVGO-XPORZQOISA-O	No	0.1	432.048	1
5460975	2-aminopropanoate			C3H6NO2-	CC(C(=O)[O-])N	QNAYBMKLOCPYGJ-UHFFFAOYSA-M	No	-2.4	88.04	-1
123918	Indo 1-AM			C47H51N3O22	CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=CC4=C(N3)C=C(C=C4)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	CAWBRCOBJNWRLK-UHFFFAOYSA-N	No	5.4	1009.296	0
6438385	oxonol V			C23H16N2O4	C1=CC=C(C=C1)C2=C(C(=O)ON2)C=CC=CC=C3C(=NOC3=O)C4=CC=CC=C4	KUINQLKLKSFJME-UFRBDIPQSA-N	No	5.2	384.111	0
5360637	cysteine thiyl radical			C3H6NO2S	C(C(C(=O)O)N)[S]	BQXFQDOHKMTBDK-UHFFFAOYSA-N	No	-2.5	120.012	0
15787	NITROFEN	C11065	HMDB0041951	C12H7Cl2NO3	C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl	XITQUSLLOSKDTB-UHFFFAOYSA-N	No	4.3	282.98	0
39230	BIFENOX	C11066		C14H9Cl2NO5	COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	SUSRORUBZHMPCO-UHFFFAOYSA-N	No	4.5	340.986	0
39327	Oxyfluorfen	C18881		C15H11ClF3NO4	CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]	OQMBBFQZGJFLBU-UHFFFAOYSA-N	No	4.7	361.033	0
54695527	4'-Aminowarfarin			C19H17NO4	CC(=O)CC(C1=CC=C(C=C1)N)C2=C(C3=CC=CC=C3OC2=O)O	JPJSKGVANBMKSC-UHFFFAOYSA-N	No	2	323.116	0
292983	Methyl 9-hydroxynonanoate			C10H20O3	COC(=O)CCCCCCCCO	RIZOOQYPYGPBOC-UHFFFAOYSA-N	No	2.1	188.141	0
614838	Morphinan			C16H21N	C1CCC23CCNC(C2C1)CC4=CC=CC=C34	INAXVFBXDYWQFN-UHFFFAOYSA-N	No	3	227.167	0
9293	Tocosimplex			C15H28N2O4S	C1CCN2CC3CC(C2C1)CN4C3CCCC4.OS(=O)(=O)O	FCEHFCFHANDXMB-NMRUWYRNSA-N	Yes	NA	332.177	0
6427218	Dehydrosparteine			C15H24N2	C1CCN2CC3CC(C2C1)CN4C3CCC=C4	BWKNRAAXVUYXAH-TUVASFSCSA-N	No	2.7	232.194	0
91463	Sobrerol	D08520		C10H18O2	CC1=CCC(CC1O)C(C)(C)O	OMDMTHRBGUBUCO-UHFFFAOYSA-N	No	0.7	170.131	0
50096	UNII-H7B41ISS8E			C20H18O2	CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC(C3O)O	YZIIKMBFHLJAFT-UYAOXDASSA-N	No	3.7	290.131	0
135438608	10-propargyl-5,8-dideazafolic acid	C11737		C24H23N5O6	C#CCN(CC1=CC2=C(C=C1)N=C(NC2=O)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	LTKHPMDRMUCUEB-IBGZPJMESA-N	No	0.6	477.165	0
43962	Celeport	D01793		C18H24ClNO	C[NH2+]CCCCOC1=CC=CC=C1CC2=CC=CC=C2.[Cl-]	MEAHDXWXNNDSAK-UHFFFAOYSA-N	Yes	NA	305.155	0
2724260	Brij 78			C58H118O21	CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	JKXYOQDLERSFPT-UHFFFAOYSA-N	No	5.5	1150.817	0
130098	Bal-ari8			C16H12FNO6S	CN(CC(=O)O)S(=O)(=O)C1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)F	SXDYWXILYKTCNW-UHFFFAOYSA-N	No	1.8	365.037	0
23676771	150-83-4			C4H7NaO3	CC(CC(=O)[O-])O.[Na+]	NBPUSGBJDWCHKC-UHFFFAOYSA-M	Yes	NA	126.029	0
25150	DL-Cysteine hydrochloride			C3H8ClNO2S	C(C(C(=O)O)N)S.Cl	IFQSXNOEEPCSLW-UHFFFAOYSA-N	Yes	NA	156.996	0
50139	TRIOXIFENE			C30H31NO3	COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3CC2)C(=O)C4=CC=C(C=C4)OCCN5CCCC5	IHGLINDYFMDHJG-UHFFFAOYSA-N	No	5.7	453.23	0
122100	Cyclobut A			C11H15N5O2	C1C(C(C1N2C=NC3=C2N=CN=C3N)CO)CO	PYJIWOQTJHPDAK-UHFFFAOYSA-N	No	-1	249.123	0
135413519	LOBUCAVIR	D04757		C11H15N5O3	C1C(C(C1N2C=NC3=C2N=C(NC3=O)N)CO)CO	GWFOVSGRNGAGDL-FSDSQADBSA-N	No	-1.9	265.117	0
5483652	Erythromycin-9-oxime			C37H68N2O13	CCC1C(C(C(C(=NO)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	KYTWXIARANQMCA-PGYIPVOXSA-N	No	3	748.472	0
119053	7-Methoxytacrine			C14H16N2O	COC1=CC2=C(C=C1)N=C3CCCCC3=C2N	APQPVVOYBLOJDY-UHFFFAOYSA-N	No	2.7	228.126	0
53511	Levoprotiline			C20H23NO	CNCC(CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O	FDXQKWSTUZCCTM-ZUIJCZDSSA-N	No	3.6	293.178	0
12902	2,4,6-Tri-tert-butylphenol			C18H30O	CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C	PFEFOYRSMXVNEL-UHFFFAOYSA-N	No	6.6	262.23	0
12836	Diphenylchlorarsine			C12H10AsCl	C1=CC=C(C=C1)[As](C2=CC=CC=C2)Cl	YHHKGKCOLGRKKB-UHFFFAOYSA-N	No	NA	263.969	0
122391259	amoxicilloyl polylysine			C28H47N7O9S	CC1(C(NC(S1)C(C(=O)NCCCCC(C(=O)O)N)NC(=O)C(C2=CC=C(C=C2)O)N)C(=O)O)C.C(CCN)CC(C(=O)O)N	QOADWJDHTSAYJZ-QDNJCRFJSA-N	Yes	NA	657.316	0
88735	Isomalt			C12H24O11	C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O	SERLAGPUMNYUCK-DCUALPFSSA-N	No	-5.2	344.132	0
22189	Dow F 800			C8H4Cl4O2	C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)CCl	HERRLRXZMJPBFQ-UHFFFAOYSA-N	No	4.2	273.894	0
42470	Secoverine			C22H35NO2	CCN(CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC	WAVYHSURRZBQKO-UHFFFAOYSA-N	No	5.1	345.267	0
36565	BUTRALIN	C18582		C14H21N3O4	CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]	SPNQRCTZKIBOAX-UHFFFAOYSA-N	No	5.1	295.153	0
135484645	PPADS TETRASODIUM SALT			C14H10N3Na4O12PS2	CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+].[Na+]	KURWUCJJNVPCHT-UHFFFAOYSA-J	Yes	NA	598.903	0
104928	8-Chlorodiltiazem			C22H25ClN2O4S	CC(=O)OC1C(SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC	GYKFWCDBQAFCLJ-UHFFFAOYSA-N	No	3.7	448.122	0
25077993	histrelin	D02369		C66H86N18O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	HHXHVIJIIXKSOE-QILQGKCVSA-N	No	0.7	1322.667	0
22469	Acetoxy AAF			C17H15NO3	CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)OC(=O)C	NFOMHWALMFWNAQ-UHFFFAOYSA-N	No	3	281.105	0
123907	lipid X	C04824		C34H66NO12P	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O)O	HEHQDWUWJVPREQ-XQJZMFRCSA-N	No	7.2	711.432	0
5474	Tilisolol	D08598		C17H24N2O3	CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O	TWVUMMQUXMYOOH-UHFFFAOYSA-N	No	1.1	304.179	0
5284465	tilisolol hydrochloride	D01795		C17H25ClN2O3	CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl	SGPGESCZOCHFCL-UHFFFAOYSA-N	Yes	NA	340.155	0
92886	trans-Cyclohexane-1,2-diol	C03739		C6H12O2	C1CCC(C(C1)O)O	PFURGBBHAOXLIO-PHDIDXHHSA-N	No	0.2	116.084	0
114962	alpha-Hydroxymetoprolol		HMDB0060994	C15H25NO4	CC(C)NCC(COC1=CC=C(C=C1)C(COC)O)O	OFRYBPCSEMMZHR-UHFFFAOYSA-N	No	0.3	283.178	0
160602	Phenethyl isocyanate			C9H9NO	C1=CC=C(C=C1)CCN=C=O	HACRKYQRZABURO-UHFFFAOYSA-N	No	2.9	147.068	0
4930	pronethalol	C11707		C15H19NO	CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O	HRSANNODOVBCST-UHFFFAOYSA-N	No	3	229.147	0
164089	Abanoquil			C22H25N3O4	COC1=C(C=C2CN(CCC2=C1)C3=NC4=CC(=C(C=C4C(=C3)N)OC)OC)OC	ANZIISNSHPKVRV-UHFFFAOYSA-N	No	3.4	395.185	0
164088	TCMDC-131968			C23H29N3O7S	COC1=C(C=C2CN(CCC2=C1)C3=NC4=CC(=C(C=C4C(=C3)N)OC)OC)OC.CS(=O)(=O)O	FMDPOTBKJNHQLC-UHFFFAOYSA-N	Yes	NA	491.173	0
123679	MK-912			C20H25N3O2	CN1CCC2(CCN3CCC4=C(C3C2)OC5=CC=CC=C45)N(C1=O)C	JRDUBBHIPPPSLP-UHFFFAOYSA-N	No	2.3	339.195	0
168237	2-Propanol, 1-((2,7-bis(2-methyl-4-morpholinyl)-6-phenyl-4-pteridinyl)(2-hydroxyethyl)amino)-			C27H37N7O4	CC1CN(CCO1)C2=NC3=C(C(=NC(=N3)N4CCOC(C4)C)N(CCO)CC(C)O)N=C2C5=CC=CC=C5	RLNCPIGDMLKAML-UHFFFAOYSA-N	No	2	523.291	0
599665	Evocarpine			C23H33NO	CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	HWFYWIVOYBPLQU-UHFFFAOYSA-N	No	7.3	339.256	0
5322031	Dihydroevocarpine			C23H35NO	CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	DWHCRAGHDDLXEM-UHFFFAOYSA-N	No	8.3	341.272	0
9809334	SCHEMBL14265626			C35H39N5O6	CC(C(C(=O)NC(CC1=CN(C2=CC=CC=C21)C=O)C(=O)NC(CC3=CC=CC=C3)C(=O)N(C)CC4=CC=CC=C4)NC(=O)C)O	WMFBGXXJQTWHFB-VOQLAZDYSA-N	No	3	625.29	0
513956	PL-100			C33H44N4O6S	CC(C)CN(C(CCCCNC(=O)C(C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)OC)CO)S(=O)(=O)C3=CC=C(C=C3)N	QAHLFXYLXBBCPS-IZEXYCQBSA-N	No	4.7	624.298	0
55652	SPIRADOLINE			C22H30Cl2N2O2	CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl	NYKCGQQJNVPOLU-ONTIZHBOSA-N	No	4.3	424.168	0
57358233	Trihydroxycholestanoic acid			C27H46O5	CC(CCCC(C(O)O)(C(=O)O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	AMIDBPAREATYGJ-WRCKUWQLSA-N	No	6.9	450.335	0
90669125	Tyr(Me)AVP			C47H67N15O12S2	COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N2)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4	SBEJNRRJIUNGOZ-DZCXQCEKSA-N	No	-4.5	1097.454	0
121494111	EPITUMOMAB CITUXETAN			C28H42N6O12S	C1=CC(=CC=C1CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCCCC(C(=O)O)N	FOIAQXXUVRINCI-LBAQZLPGSA-N	No	-9.4	686.258	0
19596	Sulfametomidine			C12H14N4O3S	CC1=NC(=CC(=N1)OC)NS(=O)(=O)C2=CC=C(C=C2)N	QKLSCPPJEVXONT-UHFFFAOYSA-N	No	0.6	294.079	0
129444	106868-44-4			C9H14N2O2	CC(CC1=CC(=C(C=C1O)O)N)N	PSMUOMKJPAJKEZ-UHFFFAOYSA-N	No	0.3	182.106	0
132460	142620-95-9			C9H21N3S	CC(C)N(CCSC(=N)N)C(C)C	LZIAMMQBHJIZAG-UHFFFAOYSA-N	No	1.8	203.146	0
3081487	Immobilon			C44H57N3O5S	CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O.CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	QPMSXSBEVQLBIL-CZRHPSIPSA-N	Yes	NA	739.402	0
5477212	Solanesol			C45H74O	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C	AFPLNGZPBSKHHQ-MEGGAXOGSA-N	No	15.9	630.574	0
74902	2,2'-Dihydroxyazobenzene			C12H10N2O2	C1=CC=C(C(=C1)N=NC2=CC=CC=C2O)O	JFEVWPNAOCPRHQ-UHFFFAOYSA-N	No	3	214.074	0
7096	1-PHENYLPIPERAZINE			C10H14N2	C1CN(CCN1)C2=CC=CC=C2	YZTJYBJCZXZGCT-UHFFFAOYSA-N	No	1.1	162.116	0
162041	PHORBOL-13,20-DIACETATE			C24H32O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)COC(=O)C)O)C)O)OC(=O)C)O	VCQRVYCLJARKLE-XQOWHXTBSA-N	No	0.3	448.21	0
12171	1,4-Bis(chloromethyl)benzene			C8H8Cl2	C1=CC(=CC=C1CCl)CCl	ZZHIDJWUJRKHGX-UHFFFAOYSA-N	No	2.7	174	0
1366	1-Aminocyclohexanecarboxylic acid			C7H13NO2	C1CCC(CC1)(C(=O)O)N	WOXWUZCRWJWTRT-UHFFFAOYSA-N	No	-1.9	143.095	0
11466	1-Bromo-4-nitrobenzene			C6H4BrNO2	C1=CC(=CC=C1[N+](=O)[O-])Br	ZDFBKZUDCQQKAC-UHFFFAOYSA-N	No	2.5	200.943	0
135443397	6-methyltetrahydropterin		HMDB0002249	C7H11N5O	CC1CNC2=C(N1)C(=O)NC(=N2)N	HWOZEJJVUCALGB-UHFFFAOYSA-N	No	-0.7	181.096	0
637796	ISOSAFROLE	C10472		C10H10O2	CC=CC1=CC2=C(C=C1)OCO2	VHVOLFRBFDOUSH-NSCUHMNNSA-N	No	3.1	162.068	0
7270	1,2,4,5-TETRACHLOROBENZENE			C6H2Cl4	C1=C(C(=CC(=C1Cl)Cl)Cl)Cl	JHBKHLUZVFWLAG-UHFFFAOYSA-N	No	4.6	215.888	0
108115	N-Hydroxyphenetidine			C8H11NO2	CCOC1=CC=C(C=C1)NO	BZMRNEWNOBBZCH-UHFFFAOYSA-N	No	1.7	153.079	0
9076	4-ETHOXYANILINE			C8H11NO	CCOC1=CC=C(C=C1)N	IMPPGHMHELILKG-UHFFFAOYSA-N	No	1.2	137.084	0
8263	Octafluorocyclobutane		HMDB0031292	C4F8	C1(C(C(C1(F)F)(F)F)(F)F)(F)F	BCCOBQSFUDVTJQ-UHFFFAOYSA-N	No	1.6	199.987	0
2406	bithionol	"C07967;D00802"		C12H6Cl4O2S	C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl	JFIOVJDNOJYLKP-UHFFFAOYSA-N	No	5.8	355.881	0
21953369	13-methylmyristoate			C15H29O2-	CC(C)CCCCCCCCCCCC(=O)[O-]	ZOCYQVNGROEVLU-UHFFFAOYSA-M	No	6.9	241.217	-1
643668	Discodermolide	C16746		C33H55NO8	CC1C(OC(=O)C(C1O)C)CC(C=CC(C)C(C(C)C=C(C)CC(C)C(C(C)C(C(C)C=CC=C)OC(=O)N)O)O)O	AADVCYNFEREWOS-OBRABYBLSA-N	No	5.4	593.393	0
5214	Silvadene			C10H12AgN4O2S+3	C1=CN=C(N=C1)[NH2+]S(=[OH+])(=O)C2=CC=C(C=C2)N.[Ag+]	GOYDASFKHSBSBH-UHFFFAOYSA-P	Yes	NA	358.973	3
3048192	D 257			C22H30ClN3O2S	CCCCN(CCCC)CCOC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3.Cl	QRZAGHZZICTCJX-UHFFFAOYSA-N	Yes	NA	435.175	0
10356588	Galanthaminone	C08534		C17H19NO3	CN1CCC23C=CC(=O)CC2OC4=C(C=CC(=C34)C1)OC	QENVUHCAYXAROT-YOEHRIQHSA-N	No	1.7	285.136	0
254631	Pregnanetriolone	C15368	HMDB0041997	C21H34O4	CC(C1(CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C)O)O	WKFXHNDWEHDGQD-ZQRGSSBZSA-N	No	2.3	350.246	0
5487663	Biphalin			C46H56N10O10	CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N)NC(=O)C(CC4=CC=C(C=C4)O)N	DESSEGDLRYOPTJ-VRANXALZSA-N	No	1.4	908.418	0
11531457	artemisone			C19H31NO6S	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)N5CCS(=O)(=O)CC5)C	FDMUNKXWYMSZIR-NQWKWHCYSA-N	No	2.4	401.187	0
50204	Apyramide			C27H23ClN2O5	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=C(C=C4)NC(=O)C	KWUFTKVMXUYTBF-UHFFFAOYSA-N	No	5.3	490.13	0
21947007	SCHEMBL465794			C8H14N2O6	C(C(C(CC(=O)O)(CC(=O)O)N)N)C(=O)O	NSUREUXAEPDXIL-UHFFFAOYSA-N	No	-7.8	234.085	0
5748382	3,4-Dihydroxyxanthone			C13H8O4	C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=C(C=C3)O)O	YFVCSEXMOBEPQB-UHFFFAOYSA-N	No	2.3	228.042	0
14005	Quercetin pentaacetate			C25H20O12	CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	JQUHMSXLZZWRHU-UHFFFAOYSA-N	No	2.1	512.095	0
14866	Nicoboxil	"C13138;D01677"		C12H17NO3	CCCCOCCOC(=O)C1=CN=CC=C1	IZJRISIINLJVBU-UHFFFAOYSA-N	No	2.1	223.121	0
170210	Phosphated butyl cellosolve			C6H17O6P	CCCCOCCO.OP(=O)(O)O	GOVVUSWLMILHDF-UHFFFAOYSA-N	Yes	NA	216.076	0
5364099	Echitamine			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-CPSFFCFKSA-N	No	0.7	385.213	1
10045636	Echitamine chloride			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-LNKIKWGQSA-N	No	0.7	385.213	1
37388	AMPHOTERICIN B METHYL ESTER			C48H75NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)N)O	UAZIZEMIKKIBCA-JQQIOMDCSA-N	No	2.6	937.503	0
2723789	Thiosemicarbazide			CH5N3S	C(=S)(N)NN	BRWIZMBXBAOCCF-UHFFFAOYSA-N	No	-1.2	91.02	0
119047	phenolate			C6H5O-	C1=CC=C(C=C1)[O-]	ISWSIDIOOBJBQZ-UHFFFAOYSA-M	No	2.6	93.034	-1
234570	Pseudomorphine		HMDB0031751	C34H36N2O6	CN1CCC23C4C1CC5=C2C(=C(C(=C5)C6=CC7=C8C(=C6O)OC9C81CCN(C(C7)C1C=CC9O)C)O)OC3C(C=C4)O	FOJYFDFNGPRXDR-UHFFFAOYSA-N	No	2.8	568.257	0
2309	Befunolol	D07496		C16H21NO4	CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O	ZPQPDBIHYCBNIG-UHFFFAOYSA-N	No	2	291.147	0
38286	Glauconex	D01512		C16H22ClNO4	CC(C)[NH2+]CC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O.[Cl-]	TVVTWOGRPVJKDJ-UHFFFAOYSA-N	Yes	NA	327.124	0
9547528	(5Z,7E)-(1S,3R)-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol			C29H48O3	CC(CCCCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	NXSMZYQLQNEMOK-JSGLYZFWSA-N	No	6.2	444.36	0
5460660	behenate			C22H43O2-	CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]	UKMSUNONTOPOIO-UHFFFAOYSA-M	No	10.3	339.326	-1
162920	Desmethylnaproxen		HMDB0013989	C13H12O3	CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O	XWJUDDGELKXYNO-UHFFFAOYSA-N	No	3	216.079	0
7021456	L-arginyl-L-tyrosine			C15H23N5O4	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N)O	XTWSWDJMIKUJDQ-RYUDHWBXSA-N	No	-4.5	337.175	0
7121	3,4-Dimethoxybenzoic acid		HMDB0059763	C9H10O4	COC1=C(C=C(C=C1)C(=O)O)OC	DAUAQNGYDSHRET-UHFFFAOYSA-N	No	1.6	182.058	0
6150	Eserine sulphate			C30H44N6O8S	CC12CC[NH+](C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.CC12CC[NH+](C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.[O-]S(=O)(=O)[O-]	YYBNDIVPHIWTPK-KYJQVDHRSA-N	Yes	NA	648.294	0
135410268	7013-16-3			C10H12N4O5	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	UGQMRVRMYYASKQ-UHTZMRCNSA-N	No	-1.3	268.081	0
1548953	Enclomiphene	"C06917;D07726;D08910"	HMDB0015020	C26H28ClNO	CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3	GKIRPKYJQBWNGO-OCEACIFDSA-N	No	7.2	405.186	0
72877	Gentisamide			C7H7NO3	C1=CC(=C(C=C1O)C(=O)N)O	FRXZIFVYTNMCHF-UHFFFAOYSA-N	No	1	153.043	0
114869	Tizanidine hydrochloride	D00776		C9H9Cl2N5S	C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl.Cl	ZWUKMNZJRDGCTQ-UHFFFAOYSA-N	Yes	NA	288.996	0
5568	triflupromazine	D00390	HMDB0014650	C18H19F3N2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F	XSCGXQMFQXDFCW-UHFFFAOYSA-N	No	5.2	352.122	0
6438871	23S,25-Dihydroxyvitamin D			C27H44O3	CC(CC(CC(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JVBPQHSRTHJMLM-ZJSZDYAZSA-N	No	5	416.329	0
129627742	sucrose lactose			C24H44O22	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O.C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O	QABJXRSCAFGUSI-DIPFSXGLSA-N	Yes	NA	684.232	0
941651	thiothixene	D00374	HMDB0015560	C23H29N3O2S2	CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C	GFBKORZTTCHDGY-UWVJOHFNSA-N	No	3.8	443.17	0
54740489	CALCIUM ASCORBATE	D07575		C12H14CaO12	C(C(C1C(=C(C(=O)O1)[O-])O)O)O.C(C(C1C(=C(C(=O)O1)[O-])O)O)O.[Ca+2]	BLORRZQTHNGFTI-ZZMNMWMASA-L	Yes	NA	390.011	0
6101544	Sodium 1,3-dihydroxypropan-2-yl phosphate			C3H7Na2O6P	C(C(CO)OP(=O)([O-])[O-])O.[Na+].[Na+]	AVPCPPOOQICIRJ-UHFFFAOYSA-L	Yes	NA	215.978	0
36819	Methothrin			C19H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=CC=C(C=C2)COC)C	GQNBIMLHUAWKHJ-UHFFFAOYSA-N	No	5.1	302.188	0
430602	TALLYSOMYCIN			C68H110N22O27S2	CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCC(CC(=O)NCCCNCCCCN)N)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N	VUPBDWQPEOWRQP-UHFFFAOYSA-N	No	-13.3	1730.735	0
153762	Talisomycin S(sub 10b)			C59H91N19O26S2	CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCCN)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N	MCUABSGWIRKSSZ-UHFFFAOYSA-N	No	-12.3	1545.582	0
5483091	Ctc-96			C20H30BrCoN6O2	CC1=NC=CN1.CC1=NC=CN1.CC(=CC(=NCCN=C(C)C=C(C)[O-])C)[O-].[Co+3].[Br-]	PYKZINFEKIIUQO-XURFAINESA-K	Yes	NA	524.095	0
72173	Talisomycin			C68H110N22O27S2	CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCC(CC(=O)NCCCNCCCCN)N)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N	VUPBDWQPEOWRQP-SDSCCWNESA-N	No	-13.3	1730.735	0
130121	UNII-1YBE7F4DE5			C26H29ClN2O4S	CC(=O)OC1C(SC2=C(C=CC3=CC=CC=C32)N(C1=O)CCN(C)C)C4=CC=C(C=C4)OC.Cl	SFTBZKFGODNAKF-ITNPDYSASA-N	Yes	NA	500.154	0
85049536	glutathione methyl ester			C11H19N3O6S	COC(=O)C(CCC(=O)NC(CS)C(=O)NCC(=O)O)N	JLVDNUVOLSHUJH-UHFFFAOYSA-N	No	-4.2	321.099	0
1548992	METIAMIDE	"C07449;D05004"	HMDB0061722	C9H16N4S2	CC1=C(N=CN1)CSCCNC(=S)NC	FPBPLBWLMYGIQR-UHFFFAOYSA-N	No	0.5	244.082	0
31640	Halazepam	D00338	HMDB0014939	C17H12ClF3N2O	C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(F)(F)F	WYCLKVQLVUQKNZ-UHFFFAOYSA-N	No	4	352.059	0
20150374	1-Methylpiperazine-2,6-dione			C5H8N2O2	CN1C(=O)CNCC1=O	LAEXPJQUWCGDGC-UHFFFAOYSA-N	No	-1.1	128.059	0
71416	Zolazepam HCl	D06377		C15H16ClFN4O	CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C.Cl	NJERAXSSDSHLGE-UHFFFAOYSA-N	Yes	NA	322.1	0
5311384	EP171			C23H29FO5	C1CC2C(C(C1O2)CC=CCCCC(=O)O)C=CC(COC3=CC=C(C=C3)F)O	JEUSDRLWFSRHSX-XUEDOEMRSA-N	No	3.5	404.2	0
129364	Ro 19-3704			C31H57IN2O6S	CCCCCCCCCCCCCCCCCCNC(=O)OCC(COCCCC[N+]1=CSC=C1)OC(=O)OC.[I-]	GSTGDOUYFDTTBP-XXIQNXCHSA-N	Yes	NA	712.298	0
195411	Web 2118			C27H30ClN5O2S	C1CCC(CC1)C2=NN=C3N2C4=C(C=C(S4)CCC(=O)N5CCOCC5)C(=NC3)C6=CC=CC=C6Cl	ZBDUNINGNFVFMB-UHFFFAOYSA-N	No	2.9	523.181	0
4977	proxyphylline	D01771		C10H14N4O3	CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O	KYHQZNGJUGFTGR-UHFFFAOYSA-N	No	-0.8	238.107	0
16166338	88898-17-3			C128H205N45O39S2	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)C(C)CC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C	QGFSVPWZEPKNDV-BRTFOEFASA-N	No	-14.2	3061.492	0
429721	Antamanide			C64H78N10O10	CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)C(C)C)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8)CC9=CC=CC=C9	WTINJQXJTHUFRF-UHFFFAOYSA-N	No	6	1146.59	0
2757979	2-Cyanopyrimidine			C5H3N3	C1=CN=C(N=C1)C#N	IIHQNAXFIODVDU-UHFFFAOYSA-N	No	-0.3	105.033	0
121487984	7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid			C36H34BN3O7	B(C1=C(C=C(C=C1)OCC2=NN(C(=C2C3=CC=CC4=C3N(C(=C4CCCOC5=CC=CC6=CC=CC=C65)C(=O)O)C)C)C)C=O)(O)O	MUZZYPOVNNFUHN-UHFFFAOYSA-N	No	NA	631.249	0
27872	Erythrosine B			C20H6I4Na2O5	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+]	IINNWAYUJNWZRM-UHFFFAOYSA-L	Yes	NA	879.619	0
25111824	KB3-1			C36H35N3O4	COC1=C(C=C(C=C1)CCC(=O)N(CCC2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4N=C3)CC5=CC=CC=C5)OC	YAIKLRXOWUAECH-UHFFFAOYSA-N	No	6.1	573.263	0
54737	Modecainide	D05065		C22H28N2O3	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)O)OC	LBYXPDAENJSHDD-UHFFFAOYSA-N	No	3.9	368.21	0
10090750	Endoxifen	C16547	HMDB0060666	C25H27NO2	CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3	MHJBZVSGOZTKRH-IZHYLOQSSA-N	No	6.3	373.204	0
20473	4420-74-0			C6H16O3SSi	CO[Si](CCCS)(OC)OC	UUEWCQRISZBELL-UHFFFAOYSA-N	No	NA	196.059	0
1712094	Oxazolone			C12H11NO3	CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2	SJHPCNCNNSSLPL-NTMALXAHSA-N	No	2.1	217.074	0
155696	Clofibryl glucuronide			C16H19ClO9	CC(C)(C(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)Cl	LCJVUUVMVSSIGZ-HNRZYHPDSA-N	No	1.1	390.072	0
31958	BATRACHOTOXIN			C31H42N2O6	CC1=CNC(=C1C(=O)OC(C)C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C	ISNYUQWBWALXEY-MXHVQNHZSA-N	No	1.6	538.304	0
8197	TETRAETHYLENEPENTAMINE	C14690	HMDB0032465	C8H23N5	C(CNCCNCCNCCN)N	FAGUFWYHJQFNRV-UHFFFAOYSA-N	No	-2.9	189.195	0
18638434	(2r,3r,4s,5r,6s)-2-(Hydroxymethyl)-6-Sulfanyl-Oxane-3,4,5-Triol			C6H12O5S	C(C1C(C(C(C(O1)S)O)O)O)O	JUSMHIGDXPKSID-PHYPRBDBSA-N	No	-1.6	196.041	0
15906	2-Hydroxyethyl disulfide			C4H10O2S2	C(CSSCCO)O	KYNFOMQIXZUKRK-UHFFFAOYSA-N	No	-0.5	154.012	0
14232703	Retinoyl CoA		HMDB0006508	C41H62N7O17P3S	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O)C)C	GREHPZMOJNYZIO-QXBAZQDESA-N	No	0.5	1049.314	0
162908	1-pyrenedecanoic acid			C26H28O2	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCCCCCCC(=O)O	PIMKEUIWMFJVNB-UHFFFAOYSA-N	No	8.4	372.209	0
644016	Cocapropylene			C19H25NO4	CCCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3	VNLZTPINKMHMPX-VVLHAWIVSA-N	No	3.2	331.178	0
92879	Propicillin	D08438		C18H22N2O5S	CCC(C(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O)OC3=CC=CC=C3	HOCWPKXKMNXINF-XQERAMJGSA-N	No	2.7	378.125	0
23675312	CEPHAPIRIN SODIUM	"C08101;D00908"		C17H16N3NaO6S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-].[Na+]	VGEOUKPOQQEQSX-OALZAMAHSA-M	Yes	NA	445.038	0
6727	Double green			C26H33Cl2N3	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)[N+](C)(C)C.[Cl-].[Cl-]	DWCZIOOZPIDHAB-UHFFFAOYSA-L	Yes	NA	457.205	0
73415757	Basic bismuth nitrate			Bi5H9N4O22	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O-2].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3]	QGWDKKHSDXWPET-UHFFFAOYSA-E	Yes	NA	1461.873	0
107711	Bismuth nitrate			BiN3O9	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Bi+3]	PPNKDDZCLDMRHS-UHFFFAOYSA-N	Yes	NA	394.944	0
128781	Sulfociprofloxacin			C17H18FN3O6S	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)S(=O)(=O)O)F)C(=O)O	SDLYZOYQWKDWJG-UHFFFAOYSA-N	No	0.4	411.09	0
130667	Grgdspk			C28H49N11O11	C1CC(N(C1)C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)NC(CCCCN)C(=O)O	ZRVZOBGMZWVJOS-VMXHOPILSA-N	No	-10.7	715.361	0
229183	C 116			C13H9Cl2N3O4S	C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)NN=CC2=CC(=C(C=C2)Cl)Cl	RQUCMIANFRTAJB-UHFFFAOYSA-N	No	3.6	372.969	0
14150338	3,3'-Dipropyloxacarbocyanine iodide			C23H25IN2O2	CCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCC.[I-]	LWWWYHFXRJVZBL-UHFFFAOYSA-M	Yes	NA	488.096	0
131127	Mdl 29311			C29H44O2S2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SCSC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	GAABJUNZYPATIQ-UHFFFAOYSA-N	No	10.7	488.278	0
9576897	SQ 35091			C24H27N3O4	C1CC2C(C(C1O2)CC3=CC=CC=C3CCC(=O)O)C=NNC(=O)NC4=CC=CC=C4	OURMJLFLCWODMX-FXTVAMKPSA-N	No	3.1	421.2	0
53703745	SCHEMBL1664759			C43H60Cl2N12O7	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)C(C(=O)C(C(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)N)Cl)Cl	BVSDVBMBFLQRBV-GYEUXLAQSA-N	No	0.5	926.408	0
13389	4-Pyridinecarboxaldehyde			C6H5NO	C1=CN=CC=C1C=O	BGUWFUQJCDRPTL-UHFFFAOYSA-N	No	0.4	107.037	0
10724	alpha-Tetralone			C10H10O	C1CC2=CC=CC=C2C(=O)C1	XHLHPRDBBAGVEG-UHFFFAOYSA-N	No	2	146.073	0
114796	4-Nitrophenyl methylphenylphosphinate			C13H12NO4P	CP(=O)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]	PCEUKRKDODJUND-UHFFFAOYSA-N	No	2.6	277.05	0
135430	TA 009			C13H11ClNO4P	C1=CC=C(C=C1)P(=O)(CCl)OC2=CC=C(C=C2)[N+](=O)[O-]	KDRPNFGJOVCCSH-UHFFFAOYSA-N	No	3.3	311.011	0
9884966	SCHEMBL3474646			C8H10IN3O5	C1=CN(C(=N1)[N+](=O)[O-])C2C(C(C(O2)CI)O)O	FWNOUYXMHAJQMU-MVIOUDGNSA-N	No	0.3	354.967	0
6433176	beta-Aminopropionitrile fumarate			C7H10N2O4	C(CN)C#N.C(=CC(=O)O)C(=O)O	NYPGBHKJFKQTIY-TYYBGVCCSA-N	Yes	NA	186.064	0
10595	Lithocholyltaurine			C26H45NO5S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QBYUNVOYXHFVKC-JIOVCDOMSA-N	No	4.9	483.302	0
31738	4-Benzylpiperidine			C12H17N	C1CNCCC1CC2=CC=CC=C2	ABGXADJDTPFFSZ-UHFFFAOYSA-N	No	2.5	175.136	0
62086	(-)-CIS-PERMETHRIN			C21H20Cl2O3	CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	RLLPVAHGXHCWKJ-IEBWSBKVSA-N	No	6.5	390.079	0
25514	AMMONIUM BROMIDE			BrH4N	[NH4+].[Br-]	SWLVFNYSXGMGBS-UHFFFAOYSA-N	Yes	NA	96.953	0
3266	estradiol propionate			C21H28O3	CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	PQCRZWCSVWBYSC-UHFFFAOYSA-N	No	5.1	328.204	0
158474	83982-78-9			C12H12N2O3S	CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)S(=O)C	XHRYEIRXTWSXAE-UHFFFAOYSA-N	No	0.2	264.057	0
120181	Piperazine hexahydrate	D08381		C4H22N2O6	C1CNCCN1.O.O.O.O.O.O	AVRVZRUEXIEGMP-UHFFFAOYSA-N	Yes	NA	194.148	0
3037039	piperazine dithiocarbamate			C5H13N3S2	C1CNCCN1.C(=S)(N)S	AGKZZTAKVYWQLA-UHFFFAOYSA-N	Yes	NA	179.055	0
75994	1-Benzylpiperazine			C11H16N2	C1CN(CCN1)CC2=CC=CC=C2	IQXXEPZFOOTTBA-UHFFFAOYSA-N	No	1.3	176.131	0
82143	Cryptolepine	C09142		C16H12N2	CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3	KURWKDDWCJELSV-UHFFFAOYSA-N	No	3.3	232.1	0
5464102	Amocarzine			C18H21N5O2S	CN1CCN(CC1)C(=S)NC2=CC=C(C=C2)NC3=CC=C(C=C3)[N+](=O)[O-]	UFLRJROFPAGRPN-UHFFFAOYSA-N	No	2.9	371.142	0
123821	Mas-AKH			C47H65N11O14	CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)N)NC(=O)C4CCC(=O)N4	JWRLBCPURJXBDR-JCEAYHLKSA-N	No	-2.6	1007.471	0
134825091	pGlu-Leu-Thr-Phe-Thr			C28H41N5O9	CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)O)NC(=O)C2CCC(=O)N2	MQKGCQLEZQDIGT-FRCURSLPSA-N	No	-0.9	591.29	0
54204	Bermoprofen			C18H16O4	CC1=CC2=C(C=C1)OC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2	REHLODZXMGOGQP-UHFFFAOYSA-N	No	3.3	296.105	0
23684814	FLURBIPROFEN SODIUM			C15H12FNaO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)[O-].[Na+]	AUAGTGKMTMVIKN-UHFFFAOYSA-M	Yes	NA	266.072	0
21723008	Hydnowightin			C35H30O12	COC1=C(C=CC(=C1)C=C(CO)C2=CC(=CC(=C2O)OC)C3C(OC4=C(O3)C=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)CO)O	KMYJDVOGPCWOTR-UDJTZZNJSA-N	No	4.5	642.174	0
5489114	Hydnocarpin			C25H20O9	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O	NMICSFNNFDNGEL-UHFFFAOYSA-N	No	3.3	464.111	0
5487008	Neohydnocarpin			C25H20O9	COC1=C(C=CC(=C1)C2C(C3=C(C4=CC(=C(C=C24)O)O)OC5=CC(=CC(=C5C3=O)O)O)CO)O	MDUXUIQALBEIGB-QKKBWIMNSA-N	No	2.8	464.111	0
3078492	ELGODIPINE HYDROCHLORIDE			C29H34ClFN2O6	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=C3C(=CC=C2)OCO3)C(=O)OCCN(C)CC4=CC=C(C=C4)F.Cl	JBKDMKOYLBVOOR-UHFFFAOYSA-N	Yes	NA	560.209	0
97858	2,5-Dihydro-1H-pyrrole-2-carboxylic acid			C5H7NO2	C1C=CC(N1)C(=O)O	OMGHIGVFLOPEHJ-UHFFFAOYSA-N	No	-2.5	113.048	0
192942	17750-23-1			C7H10N2O	CN1C=CCC(=C1)C(=O)N	HOERLBZJYLYWEY-UHFFFAOYSA-N	No	-0.1	138.079	0
151461	1,5-Dimethylbarbituric acid			C6H8N2O3	CC1C(=O)NC(=O)N(C1=O)C	DABBHRQKJNIVFT-UHFFFAOYSA-N	No	-0.2	156.053	0
2735102	NICOTINE DITARTRATE DIHYDRATE	D05156		C18H30N2O14	CN1CCCC1C2=CN=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.O.O	LDMPZNTVIGIREC-ZGPNLCEMSA-N	Yes	NA	498.17	0
159910	Manganese protoporphyrin IX			C34H32MnN4O4	[H+].[H+].CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)[O-])CCC(=O)[O-].[Mn+2]	SBXNMKFZHGWYBY-UHFFFAOYSA-L	Yes	NA	615.18	0
3218	EMBELIN	C10342		C17H26O4	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	IRSFLDGTOHBADP-UHFFFAOYSA-N	No	5.4	294.183	0
123741	d(CH2)5Tyr(Et)Vavp			C53H77N13O11S2	CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5	SDFJYGJKEXYVCG-HQAJSCLBSA-N	No	0.4	1135.531	0
101531911	Sucrose octaoleate			C156H278O19	CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	TZBZDRQEJPZPBW-QDMDVOKGSA-N	No	58.9	2457.082	0
13831	Tributylphosphine			C12H27P	CCCCP(CCCC)CCCC	TUQOTMZNTHZOKS-UHFFFAOYSA-N	No	3.7	202.185	0
12304539	Isoidide			C6H10O4	C1C(C2C(O1)C(CO2)O)O	KLDXJTOLSGUMSJ-UNTFVMJOSA-N	No	-1.4	146.058	0
95441	D-Glutamic Acid 5-Benzyl Ester			C12H15NO4	C1=CC=C(C=C1)COC(=O)CCC(C(=O)O)N	BGGHCRNCRWQABU-UHFFFAOYSA-N	No	-1.7	237.1	0
122029	Dioxetane			C2H4O2	C1COO1	BVTJGGGYKAMDBN-UHFFFAOYSA-N	No	-0.1	60.021	0
169317	1,3-Dipropylxanthine			C11H16N4O2	CCCN1C2=C(C(=O)N(C1=O)CCC)NC=N2	MJVIGUCNSRXAFO-UHFFFAOYSA-N	No	1.9	236.127	0
3035510	127811-44-3			C15H22N2O4S	CC(=O)NC(CCSC)C(=O)NCCC1=CC(=C(C=C1)O)O	QCDZESBHHYRZDC-UHFFFAOYSA-N	No	1.2	326.13	0
68107	Oxynicotine			C10H14N2O	C[N+]1(CCCC1C2=CN=CC=C2)[O-]	RWFBQHICRCUQJJ-NUHJPDEHSA-N	No	0.7	178.111	0
18636	OCDD	C18180		C12Cl8O2	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	FOIBFBMSLDGNHL-UHFFFAOYSA-N	No	8.1	459.735	0
100168	Leu-enkephalinamide			C28H38N6O6	CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	YZXGODHVAJPXSG-UHFFFAOYSA-N	No	0.7	554.285	0
13317089	piperazinyl quinolone			C13H15N3O	C1CN(CCN1)C2=CC3=CC=CC=C3NC2=O	VRPQEKUZCDCTNO-UHFFFAOYSA-N	No	1	229.122	0
123973	Npc 349			C56H83N19O13S2	C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)C(CCN=C(N)N)C(C(=O)CNC(=O)C2CC(CN2)O)(C(=O)O)N(C(=O)C(CC3=CC=CS3)N)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)C(CC5=CC=CS5)N	MHBUKMPYIGAURU-WIDHDRDXSA-N	No	-7.9	1293.586	0
6775	84-58-2			C8Cl2N2O2	C(#N)C1=C(C(=O)C(=C(C1=O)Cl)Cl)C#N	HZNVUJQVZSTENZ-UHFFFAOYSA-N	No	1.6	225.934	0
16133227	CLIP			C112H165N27O36	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)N	ZYDMZKPAPSZILB-UHFFFAOYSA-N	No	-9	2465.194	0
129670607	dimethylnortestosterone			C20H30O2	CC1(CC(=O)C=C2C1C3CCC4(C(C3CC2)CCC4O)C)C	RIVFINIJQIUCBG-VPIJAGQFSA-N	No	3.5	302.225	0
91810538	9-Hydroxyminocycline			C23H27N3O8	CN(C)C1C2CC3CC4=C(C(=C(C=C4N(C)C)O)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O	IFNKEKRNWOPIIK-IRDJJEOVSA-N	No	1	473.18	0
5443	Thiosalicylic acid	D08586		C7H6O2S	C1=CC=C(C(=C1)C(=O)O)S	NBOMNTLFRHMDEZ-UHFFFAOYSA-N	No	2.4	154.009	0
25077893	80755-86-8			C62H99N23O21	CC(C)CC(C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)CN	JHBMEUFCZNDDOX-UHFFFAOYSA-N	No	-13.2	1501.739	0
90475902	Gangliotetraose			C26H45NO21	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)CO)O)OC4C(C(C(C(O4)CO)O)O)O	HCXIEPLIUZXCMD-NLFJORDCSA-N	No	-8.5	707.248	0
25078173	Neurotensin (1-11)			C66H99N19O18	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)NC(=O)C5CCC(=O)N5	CUQGKXAMPVUPEU-JXYYACCNSA-N	No	-5.8	1445.742	0
8149	3,3'-Iminodipropionitrile			C6H9N3	C(CNCCC#N)C#N	SBAJRGRUGUQKAF-UHFFFAOYSA-N	No	-0.8	123.08	0
138070	Cyclopentyl radical			C5H9	C1CC[CH]C1	BQOWUDKEXDCGQS-UHFFFAOYSA-N	No	3	69.07	0
6438444	3-Formyl Rifamycin SV			C38H47NO13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=O)O)O)C	BBNQHOMJRFAQBN-UPZFVJMDSA-N	No	4.9	725.305	0
135564528	UNII-29A0K44SJO			C45H62N4O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)O)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	LPUNEQQTZOWCNO-WHXRYXKQSA-N	No	6.2	834.442	0
131964	3-(2-Nitrophenylmethyl)-2-thiazolidinone			C10H10N2O3S	C1CSC(=O)N1CC2=CC=CC=C2[N+](=O)[O-]	REJNNJJROLKACD-UHFFFAOYSA-N	No	1.8	238.041	0
439268	2-deoxy-d-glucopyranose	C00586		C6H12O5	C1C(C(C(OC1O)CO)O)O	PMMURAAUARKVCB-CERMHHMHSA-N	No	-1.6	164.068	0
81261	N-Hydroxy-4-aminobiphenyl	C03622	HMDB0062723	C12H11NO	C1=CC=C(C=C1)C2=CC=C(C=C2)NO	MYVLYOJYVMLSFA-UHFFFAOYSA-N	No	3.5	185.084	0
135509427	111219-73-9			C17H14N6O	C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=NC4=C(N3)C(=O)NC(=N4)N	WUXVIYKUFRZRFL-UHFFFAOYSA-N	No	2.4	318.123	0
15381	3-QUINUCLIDINOL			C7H13NO	C1CN2CCC1C(C2)O	IVLICPVPXWEGCA-UHFFFAOYSA-N	No	0.2	127.1	0
7527	QUINUCLIDINE			C7H13N	C1CN2CCC1CC2	SBYHFKPVCBCYGV-UHFFFAOYSA-N	No	1.4	111.105	0
134117	BP 554			C20H24N2O3	C1CN(CCN1CCCOC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4	VUSNBQDZGKZEDL-UHFFFAOYSA-N	No	3.7	340.179	0
431327	Furylmethylnormetazocine			C19H23NO2	CC1C2CC3=C(C1(CCN2CC4=COC=C4)C)C=C(C=C3)O	MSBGXQSDBDHIGV-UHFFFAOYSA-N	No	2.4	297.173	0
4591	oligomycin A			C45H74O11	CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	MNULEGDCPYONBU-UHFFFAOYSA-N	No	7.1	790.523	0
26618	XIPAMIDE	D06341		C15H15ClN2O4S	CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N	MTZBBNMLMNBNJL-UHFFFAOYSA-N	No	2.9	354.044	0
53964	V 375			C16H24Cl2N2O	CC1CCCC([NH+]1CC(=O)NC2=C(C=CC=C2Cl)C)C.[Cl-]	YRODETAUVQZTCC-UHFFFAOYSA-N	Yes	NA	330.127	0
9855476	pyrrolidone carboxylic acid			C5H7NO3	C1CC(=O)N(C1)C(=O)O	DQAKJEWZWDQURW-UHFFFAOYSA-N	No	0.6	129.043	0
129680807	cysteine lactate			C6H11NO5S	CC(C(=O)OOC(=O)C(CS)N)O	KCZVUUYWNNBAHY-UHFFFAOYSA-N	No	-0.6	209.036	0
64120	Caffeine benzoate			C15H16N4O4	CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C=C1)C(=O)O	VXXKVQICUHMECR-UHFFFAOYSA-N	Yes	NA	316.117	0
160716	7-Hydroxynalidixic acid		HMDB0060826	C12H12N2O4	CCN1C=C(C(=O)C2=C1N=C(C=C2)CO)C(=O)O	FRJDYPGZHOEEKU-UHFFFAOYSA-N	No	0.2	248.08	0
68756	Ximoprofene			C15H19NO3	CC(C1=CC=C(C=C1)C2CCCC(=NO)C2)C(=O)O	IQPPOXSMSDPZKU-UHFFFAOYSA-N	No	2.6	261.136	0
129720427	acetone acetate butyrate			C9H14O5	CCC(CC(=O)C)C(=O)OOC(=O)C	KXHSNCBGCCDREH-UHFFFAOYSA-N	No	0.7	202.084	0
18998026	beta-aminoisobutyrate			C4H8NO2-	CC(CN)C(=O)[O-]	QCHPKSFMDHPSNR-UHFFFAOYSA-M	No	-2.3	102.056	-1
21889526	amino-butyrate			C4H8NO2-	CCC(C(=O)[O-])N	QWCKQJZIFLGMSD-UHFFFAOYSA-M	No	-1.9	102.056	-1
22230	Citric acid monohydrate	"C12649;D01222"		C6H10O8	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O	YASYEJJMZJALEJ-UHFFFAOYSA-N	Yes	NA	210.038	0
71147	Nicainoprol			C21H27N3O3	CC(C)NCC(COC1=CC=CC2=C1N(CCC2)C(=O)C3=CN=CC=C3)O	AUIHHZBJBKRDIE-UHFFFAOYSA-N	No	1.6	369.205	0
140170	Ethyl, 1-methoxy-			C3H7O	C[CH]OC	JQCSUVJDBHJKNG-UHFFFAOYSA-N	No	0.4	59.05	0
9306	Corvitin			C10H16ClN	CC(CC1=CC=CC=C1)NC.Cl	TWXDDNPPQUTEOV-UHFFFAOYSA-N	Yes	NA	185.097	0
1206	DL-Methamphetamine			C10H15N	CC(CC1=CC=CC=C1)NC	MYWUZJCMWCOHBA-UHFFFAOYSA-N	No	2.1	149.12	0
18643433	l-phenylalanine l-leucine			C15H24N2O4	CC(C)CC(C(=O)O)N.C1=CC=C(C=C1)CC(C(=O)O)N	RQJMOCIAILRHIC-JUUVMNCLSA-N	Yes	NA	296.174	0
87453232	linoleyl ether			C36H66O	CCCCCC=CCC=CCCCCCCCCOCCCCCCCCC=CCC=CCCCCC	LXSAHJOSRZVGKT-MAZCIEHSSA-N	No	14.5	514.511	0
53997770	7-hydroperoxycholesterol			C27H46O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OO)C	KJIGLXGIVLBXCF-UOQFGJKXSA-N	No	7.5	418.345	0
7849	1-BROMO-2-CHLOROETHANE			C2H4BrCl	C(CBr)Cl	IBYHHJPAARCAIE-UHFFFAOYSA-N	No	1.6	141.918	0
101762	Allotetrahydrocortisone			C21H32O5	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O	SYGWGHVTLUBCEM-TUJFWAKLSA-N	No	2.2	364.225	0
34078	GH 44			C21H28O2	CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)(C)C	YISAFEWRNHHIJC-UHFFFAOYSA-N	No	6	312.209	0
1990	acetohydroxamic acid	"C06808;D00220"	HMDB0014691	C2H5NO2	CC(=O)NO	RRUDCFGSUDOHDG-UHFFFAOYSA-N	No	-1.6	75.032	0
22875828	Fluocortin	"D07972;C21553"		C22H27FO5	CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1C(=O)C(=O)O)C)O)C)F	PUWHHWCHAVXSIG-NCLPIGKXSA-N	No	2.8	390.184	0
15942715	FLUOCORTIN BUTYL	D04217		C26H35FO5	CCCCOC(=O)C(=O)C1C(CC2C1(CC(C3C2CC(C4=CC(=O)C=CC34C)F)O)C)C	XWTIDFOGTCVGQB-FHIVUSPVSA-N	No	4.3	446.247	0
9582190	Aliphatics			C2H9IN4S	CSC(=NN)NN.I	XLRAKUURQVHNPJ-UHFFFAOYSA-N	Yes	NA	247.959	0
121487974	7-(3-((3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid			C35H31N3O5	CC1=C(C(=NN1C)COC2=CC=CC(=C2)C=O)C3=CC=CC4=C3NC(=C4CCCOC5=CC=CC6=CC=CC=C65)C(=O)O	XEIVCDDCSGGZSG-UHFFFAOYSA-N	No	6.7	573.226	0
26295	3-Phenoxybenzyl alcohol	C19800		C13H12O2	C1=CC=C(C=C1)OC2=CC=CC(=C2)CO	KGANAERDZBAECK-UHFFFAOYSA-N	No	2.5	200.084	0
19539	3-Phenoxybenzoic acid		HMDB0041807	C13H10O3	C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O	NXTDJHZGHOFSQG-UHFFFAOYSA-N	No	3.9	214.063	0
129424	DEIB			C13H19IN2O	CCN(CC)CCNC(=O)C1=CC=C(C=C1)I	HRVWCNMOEFNEON-UHFFFAOYSA-N	No	2.6	346.054	0
22146145	phenylboronate			C6H5BO2-2	B(C1=CC=CC=C1)([O-])[O-]	NXASHHRJFCWCRR-UHFFFAOYSA-N	No	NA	120.038	-2
5239353	Sodium ionophore V			C53H88N2O6	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C=C1)OCC(=O)N(C2CCCCC2)C3CCCCC3)OCC(=O)N(C4CCCCC4)C5CCCCC5	HSRJLFJSCKIVPQ-UHFFFAOYSA-N	No	16.3	848.664	0
5486932	Alanyl-alanyl-alanyl-seryl-phenylalanyl-lysyl-alanyl-lysyl-lysinamide			C42H73N13O10	CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)N	VSIHHBNDSTWADL-VIPUEIHRSA-N	No	-3.6	919.56	0
10695961	CEFOTAXIME SODIUM	"C08113;D00919"		C16H16N5NaO7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	AZZMGZXNTDTSME-JUZDKLSSSA-M	Yes	NA	477.039	0
656833	CHLORAMPHENICOL SODIUM SUCCINATE	"C13962;D02185"		C15H15Cl2N2NaO8	C1=CC(=CC=C1C(C(COC(=O)CCC(=O)[O-])NC(=O)C(Cl)Cl)O)[N+](=O)[O-].[Na+]	RPLOPBHEZLFENN-HTMVYDOJSA-M	Yes	NA	444.01	0
62005	TOBRAMYCIN SULFATE			C18H39N5O13S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N.OS(=O)(=O)O	ZEUUPKVZFKBXPW-TWDWGCDDSA-N	Yes	NA	565.227	0
128798	Nuclomedone			C13H11ClN2O2S	C1CSC2=NC(=O)C(C(=O)N21)CC3=CC=C(C=C3)Cl	QSKVYHYMQQQAFS-UHFFFAOYSA-N	No	2.6	294.023	0
10899264	3-acetyl-2-hydroxybenzoic acid			C9H8O4	CC(=O)C1=C(C(=CC=C1)C(=O)O)O	TVYRJQXMQNZLNO-UHFFFAOYSA-N	No	1	180.042	0
55886	Trospectomycin			C17H30N2O7	CCCCC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O	KHAUBYTYGDOYRU-IRXASZMISA-N	No	-1.7	374.205	0
688461	(S)-etodolac			C17H21NO3	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O	NNYBQONXHNTVIJ-KRWDZBQOSA-N	No	2.8	287.152	0
6437836	Peretinoin	D06406		C20H30O2	CC(=CCCC(=CCCC(=CC=CC(=CC(=O)O)C)C)C)C	UUBHZHZSIKRVIV-KCXSXWJSSA-N	No	6.9	302.225	0
5283627	CHOLESTA-3,5-DIEN-7-ONE			C27H42O	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C	TTXJJFWWNDJDNR-CZRUWHASSA-N	No	8.7	382.324	0
6714002	PREDNICARBATE	D05601		C27H36O8	CCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)OC(=O)OCC	FNPXMHRZILFCKX-KAJVQRHHSA-N	No	4.2	488.241	0
63041	Dexamethasone 21-mesylate			C23H31FO7S	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COS(=O)(=O)C)O)C)O)F)C	ATNWRUJPJUBMHC-HOGMHMTRSA-N	No	1.3	470.177	0
5377791	Chlorfenvinfos	"D07722;C18654"		C12H14Cl3O4P	CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl	FSAVDKDHPDSCTO-XYOKQWHBSA-N	No	3.1	357.97	0
10392542	H-Ala-Arg-Pro-Ala-Lys-OH			C23H43N9O6	CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N	JOCMUACTOZLBLC-WOYTXXSLSA-N	No	-6.7	541.334	0
11509300	IST-1			C18H17N3O5S	C1CC(N(C1)S(=O)(=O)C2=CC3=C(C=C2)NC(=O)C3=O)COC4=CN=CC=C4	ZQDAIIUFJKGWON-LBPRGKRZSA-N	No	1	387.089	0
102242605	Maltoside			C14H26O10	COC1C(C(C(C(O1)CO)CC2C(C(C(C(O2)CO)O)O)O)O)O	DVUBRIJBGLANPZ-LOUZWEESSA-N	No	-3.6	354.153	0
6400	2,2,2-Tribromoethanol			C2H3Br3O	C(C(Br)(Br)Br)O	YFDSDPIBEUFTMI-UHFFFAOYSA-N	No	2.1	281.771	0
4162	methyprylon	D01150	HMDB0015239	C10H17NO2	CCC1(C(=O)C(CNC1=O)C)CC	SIDLZWOQUZRBRU-UHFFFAOYSA-N	No	0.8	183.126	0
68842	Ethypicone			C10H15NO2	CCC1(C(=O)C(=CNC1=O)C)CC	WELBEQNHUMMKEL-UHFFFAOYSA-N	No	1.4	181.11	0
44383	Terazosin hydrochloride			C19H26ClN5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC.Cl	IWSWDOUXSCRCKW-UHFFFAOYSA-N	Yes	NA	423.167	0
164037	2,5,6-Trichloro-3-(glutathion-S-yl)-1,4-benzoquinone			C16H16Cl3N3O8S	C(CC(=O)NC(CSC1=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)C(=O)NCC(=O)O)C(C(=O)O)N	WGAYQHYSLBCCLN-WDSKDSINSA-N	No	-1.7	514.972	0
7511	PHENYLMERCURIC CHLORIDE			C6H5ClHg	C1=CC=C(C=C1)[Hg]Cl	AWGTVRDHKJQFAX-UHFFFAOYSA-M	No	NA	313.979	0
11802	2,4-Dinitro-1-naphthol			C10H6N2O5	C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]	FFRBMBIXVSCUFS-UHFFFAOYSA-N	No	3.7	234.028	0
3035370	N-Tert-butyl-alpha-(4-nitrophenyl)nitrone			C11H14N2O3	CC(C)(C)[N+](=CC1=CC=C(C=C1)[N+](=O)[O-])[O-]	PITQLPMGJWCDRA-XYOKQWHBSA-N	No	1.1	222.1	0
129651058	n-acetylmuramyl-l-alanine			C14H24N2O9	CC(C(=O)O)N(C1C(C(C(C(O1)CO)O)OC(C)C(=O)O)N)C(=O)C	BHFOXNINBMQQOR-KPIITGRYSA-N	No	-4.4	364.148	0
3273	estrone acetate			C20H24O3	CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C	KDPQTPZDVJHMET-UHFFFAOYSA-N	No	3.2	312.173	0
453180	EICAR			C11H13N3O5	C#CC1=C(N=CN1C2C(C(C(O2)CO)O)O)C(=O)N	SWQQELWGJDXCFT-PNHWDRBUSA-N	No	-2.1	267.086	0
73759	bis(pyridin-2-ylmethyl)amine			C12H13N3	C1=CC=NC(=C1)CNCC2=CC=CC=N2	KXZQYLBVMZGIKC-UHFFFAOYSA-N	No	0.7	199.111	0
129734750	azathiothymidine			C9H13N3O4S	CC1=CN(C(=S)NC1=O)N2CC(C(O2)CO)O	LAQFKSABMIGCSQ-NKWVEPMBSA-N	No	-0.4	259.063	0
156312	4-Deacetylneosolaniol			C17H24O7	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C	FCLYQYOJLQDQNA-BNWDXEGFSA-N	No	-1.5	340.152	0
599328	T-2 Tetraol toxin		HMDB0036159	C15H22O6	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)CO	ZAXZBJSXSOISTF-UHFFFAOYSA-N	No	-2.1	298.142	0
6439362	Psa11-spm			C50H78N3O8PS	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCNS(=O)(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O	SSJKNCYURFUVKT-UHCPMHAVSA-N	No	12.4	911.525	0
123641	Degammae			C56H98N14O21	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)N	IBMGLBKMRBRJJT-YDKHIEAGSA-N	No	-10	1302.703	0
9776	375-01-9			C4H3F7O	C(C(C(C(F)(F)F)(F)F)(F)F)O	WXJFKAZDSQLPBX-UHFFFAOYSA-N	No	1.9	200.007	0
2733199	L-Leucinamide hydrochloride			C6H15ClN2O	CC(C)CC(C(=O)N)N.Cl	VSPSRRBIXFUMOU-JEDNCBNOSA-N	Yes	NA	166.087	0
6427006	Arginyllysine			C12H26N6O3	C(CCN)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N	JQFZHHSQMKZLRU-IUCAKERBSA-N	No	-4.7	302.207	0
6857396	N-acetylneuraminate			C11H18NO9-	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])O)O	SQVRNKJHWKZAKO-LUWBGTNYSA-M	No	-2.8	308.098	-1
6335903	Clovoxamine			C14H21ClN2O2	COCCCCC(=NOCCN)C1=CC=C(C=C1)Cl	XXPVSQRPGBUFKM-SAPNQHFASA-N	No	2.4	284.129	0
39185	1,8-DINITROPYRENE	C14423		C16H8N2O4	C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]	BLYXNIHKOMELAP-UHFFFAOYSA-N	No	4.7	292.048	0
71759	Ciamexon			C11H13N3O	CC1=NC(=C(C=C1)CN2CC2C#N)OC	KOYMTVWMCXDJNV-UHFFFAOYSA-N	No	1	203.106	0
6536869	LINOGLIRIDE	D04739		C16H22N4O	CN1CCCC1=NC(=NC2=CC=CC=C2)N3CCOCC3	OPPLDIXFHYTSSR-GLECISQGSA-N	No	1.3	286.179	0
91756	Ethametsulfuron-methyl			C15H18N6O6S	CCOC1=NC(=NC(=N1)NC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	ZINJLDJMHCUBIP-UHFFFAOYSA-N	No	1.8	410.101	0
8154	112-02-7	D07672		C19H42ClN	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]	WOWHHFRSBJGXCM-UHFFFAOYSA-M	Yes	NA	319.301	0
151050	3-O-Methylmannose			C7H14O6	COC(C(C=O)O)C(C(CO)O)O	RMTFNDVZYPHUEF-DBRKOABJSA-N	No	-2.9	194.079	0
122340	ursocholic acid	C17644	HMDB0000917	C24H40O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	BHQCQFFYRZLCQQ-UTLSPDKDSA-N	No	3.6	408.288	0
5311356	PHOLCODINE	D07385	HMDB0041984	C23H30N2O4	CN1CCC23C4C1CC5=C2C(=C(C=C5)OCCN6CCOCC6)OC3C(C=C4)O	GPFAJKDEDBRFOS-FKQDBXSBSA-N	No	0.8	398.221	0
657348	Physostigmine salicylate	D02418		C22H27N3O5	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.C1=CC=C(C(=C1)C(=O)O)O	HZOTZTANVBDFOF-PBCQUBLHSA-N	Yes	NA	413.195	0
24682	SULFUR TRIOXIDE			O3S	O=S(=O)=O	AKEJUJNQAAGONA-UHFFFAOYSA-N	No	-0.5	79.957	0
17904787	indol-2-one			C8H5NO	C1=CC2=CC(=O)N=C2C=C1	QNLOWBMKUIXCOW-UHFFFAOYSA-N	No	0.9	131.037	0
135398604	Dihydrofolic acid	C00415	HMDB0001056	C19H21N7O6	C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	OZRNSSUDZOLUSN-LBPRGKRZSA-N	No	-0.9	443.155	0
671690	BEMESETRON	D03073		C15H17Cl2NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl	MNJNPLVXBISNSX-PBWFPOADSA-N	No	4.2	313.064	0
5811	3,5-DICHLOROBENZOIC ACID			C7H4Cl2O2	C1=C(C=C(C=C1Cl)Cl)C(=O)O	CXKCZFDUOYMOOP-UHFFFAOYSA-N	No	2.8	189.959	0
6950171	3,4-dichlorobenzoate			C7H3Cl2O2-	C1=CC(=C(C=C1C(=O)[O-])Cl)Cl	VPHHJAOJUJHJKD-UHFFFAOYSA-M	No	4.1	188.951	-1
3082147	3beta,7alpha-Dihydroxychol-5-en-24-oic Acid			C24H38O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	PXHCARRJGFGPAC-YCBRVCGJSA-N	No	4.3	390.277	0
656652	OXTRIPHYLLINE	D02017		C12H21N5O3	CN1C(=C2C(=NC=N2)N(C1=O)C)[O-].C[N+](C)(C)CCO	SOELXOBIIIBLRJ-UHFFFAOYSA-M	Yes	NA	283.164	0
1548955	Zuclomiphene	D09037		C26H28ClNO	CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3	GKIRPKYJQBWNGO-QPLCGJKRSA-N	No	7.2	405.186	0
3032492	CI-628 citrate	D05192		C33H36N2O11	COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	LHAPNDAERSFWSC-JGUILPGDSA-N	Yes	NA	636.232	0
18725	Totm			C33H54O6	CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC	KRADHMIOFJQKEZ-UHFFFAOYSA-N	No	10.4	546.392	0
129634688	osmet			C3H3Os-	[CH-]=CC=[Os]	NPINQSAGUBVIEA-UHFFFAOYSA-N	No	NA	230.985	-1
4567	nylidrin	D07551		C19H25NO2	CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O	PTGXAUBQBSGPKF-UHFFFAOYSA-N	No	3.5	299.189	0
6436118	Ralitoline	D05694		C13H13ClN2O2S	CC1=C(C(=CC=C1)Cl)NC(=O)C=C2N(C(=O)CS2)C	YJXQTIXFPYPQFT-SDQBBNPISA-N	No	2.2	296.039	0
66374	Dexamisole	D03708		C11H12N2S	C1CSC2=NC(CN21)C3=CC=CC=C3	HLFSDGLLUJUHTE-JTQLQIEISA-N	No	1.8	204.072	0
19727	Nesacaine			C13H20Cl2N2O2	CC[NH+](CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.[Cl-]	SZKQYDBPUCZLRX-UHFFFAOYSA-N	Yes	NA	306.09	0
158617	MMV001493			C19H21N3O5	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC	HMJIYCCIJYRONP-INIZCTEOSA-N	No	4.3	371.148	0
6403	2,2-DIMETHYLBUTANE			C6H14	CCC(C)(C)C	HNRMPXKDFBEGFZ-UHFFFAOYSA-N	No	3	86.11	0
7892	2-METHYLPENTANE		HMDB0061884	C6H14	CCCC(C)C	AFABGHUZZDYHJO-UHFFFAOYSA-N	No	3.2	86.11	0
21702715	UNII-RQA19361ZA			C12H28	CCCC(C)C.CCC(C)CC	BAASNFXQVLIVQO-UHFFFAOYSA-N	Yes	NA	172.219	0
7282	3-METHYLPENTANE		HMDB0061885	C6H14	CCC(C)CC	PFEOZHBOMNWTJB-UHFFFAOYSA-N	No	3.2	86.11	0
12760	2-Methyl-5-nitroimidazole			C4H5N3O2	CC1=NC=C(N1)[N+](=O)[O-]	FFYTTYVSDVWNMY-UHFFFAOYSA-N	No	0.3	127.038	0
557356	936-05-0			C5H7N3O3	CN1C(=CN=C1CO)[N+](=O)[O-]	JSAQDPJIVQMBAY-UHFFFAOYSA-N	No	-0.4	157.049	0
3080667	ppApA			C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CC(C4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	CNUZICGKLOTDRJ-ZYCSGJNZSA-N	No	-7.3	756.082	0
5743585	Etozolin			C13H20N2O3S	CCOC(=O)C=C1N(C(=O)C(S1)N2CCCCC2)C	ZCKKHYXUQFTBIK-KTKRTIGZSA-N	No	1.6	284.119	0
3634	hycanthone	D00541		C20H24N2O2S	CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O	MFZWMTSUNYWVBU-UHFFFAOYSA-N	No	2.7	356.156	0
4973	heme			C34H32FeN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe+2]	KABFMIBPWCXCRK-UHFFFAOYSA-L	Yes	NA	616.177	0
129721562	sodium benzylideneascorbate			C13H11NaO6	C1=CC=C(C=C1)C=C(C(C2C(=C(C(=O)O2)O)[O-])O)O.[Na+]	ICYHCTYUELDDEU-PKKHVXKMSA-M	Yes	NA	286.045	0
10484	THIOACETIC ACID	C01857	HMDB0031188	C2H4OS	CC(=O)S	DUYAAUVXQSMXQP-UHFFFAOYSA-N	No	0.3	75.998	0
65867	Adibendan			C16H14N4O	CC1(C2=CC3=C(C=C2NC1=O)N=C(N3)C4=CC=NC=C4)C	TVLQBBHUNDMTEC-UHFFFAOYSA-N	No	1.9	278.117	0
14450	Dihydroouabin			C29H46O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O	ZTFGOPUOTATSAL-CRKFRBKKSA-N	No	-1.2	586.299	0
60960	52-89-1			C3H8ClNO2S	C(C(C(=O)O)N)S.Cl	IFQSXNOEEPCSLW-DKWTVANSSA-N	Yes	NA	156.996	0
206536	PB 225			C21H24N2O4S	CCCCC1C(=O)N(C(=O)C1(C)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N	IOAHQDLDOXOCAD-UHFFFAOYSA-N	No	3.3	400.146	0
135422933	Acyclovir monophosphate			C8H12N5O6P	C1=NC2=C(N1COCCOP(=O)(O)O)N=C(NC2=O)N	KUOAJOVOKFATQE-UHFFFAOYSA-N	No	-3	305.053	0
67184	N-Bromosuccinimide			C4H4BrNO2	C1CC(=O)N(C1=O)Br	PCLIMKBDDGJMGD-UHFFFAOYSA-N	No	-0.1	176.943	0
129630434	n-acetylglucosamine phosphate			C8H12NO10P	CC(=O)NC12C3(C(C(OC1(OP(=O)(O3)O2)O)CO)O)O	AFPIKWGSISSARS-QOHRVMPQSA-N	No	-4	313.02	0
88111883	phosphate atp			C10H19N5O17P4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.OP(=O)(O)O	ZVEZWGWIQAWXLU-MCDZGGTQSA-N	Yes	NA	604.973	0
5375177	Plastoquinone	C10385		C53H80O2	CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C	FKUYMLZIRPABFK-IQSNHBBHSA-N	No	18.2	748.616	0
220875	4-oxo-1,4-dihydroquinoline-3-carboxylic acid			C10H7NO3	C1=CC=C2C(=C1)C(=O)C(=CN2)C(=O)O	ILNJBIQQAIIMEY-UHFFFAOYSA-N	No	1.8	189.043	0
72106	morniflumate	D05078		C19H20F3N3O3	C1COCCN1CCOC(=O)C2=C(N=CC=C2)NC3=CC=CC(=C3)C(F)(F)F	LDXSPUSKBDTEKA-UHFFFAOYSA-N	No	3.7	395.146	0
77269	Thorin			C16H11AsN2Na2O10S2	C1=CC=C(C(=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])[As](=O)(O)O.[Na+].[Na+]	DCSRPHQBFSYJNN-UHFFFAOYSA-L	Yes	NA	575.887	0
10450257	(-)-Cyclofoxy			C20H24FNO3	C1CC1CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)F	PFHGRTXJSIKXPW-GNUVVZJLSA-N	No	0.7	345.174	0
101960756	3-Deoxypentosone			C15H14N2O2	C1=CC=C2C=C3C(=CC2=C1)N=CC(=N3)CC(CO)O	ZXYUYHUKFWNXGY-UHFFFAOYSA-N	No	1.1	254.106	0
28283	Ferric EDTA			C10H13FeN2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Fe+3]	UOMQUZPKALKDCA-UHFFFAOYSA-K	Yes	NA	345.002	0
14828078	CHEMBL1627376			C34H54ClNO3	CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=CC(=C2)O)C3C1C4CC(C(C4(CC3)C)O)Cl	FQJIZXBCOKNLMR-PPJFIPHSSA-N	No	9.3	559.379	0
11016	TEPA	C19543		C6H12N3OP	C1CN1P(=O)(N2CC2)N3CC3	FYAMXEPQQLNQDM-UHFFFAOYSA-N	No	-0.6	173.072	0
108046	Bmy-14802			C18H22F2N4O	C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F	ZXUYYZPJUGQHLQ-UHFFFAOYSA-N	No	2.2	348.176	0
737209	2362-62-1			C8H9NS	CC1=CC=C(C=C1)C(=S)N	QXYZSNGZMDVLKN-UHFFFAOYSA-N	No	2	151.046	0
108054	Carbon sulfide			CS	[C-]#[S+]	DXHPZXWIPWDXHJ-UHFFFAOYSA-N	No	1.2	43.972	0
14405871	Enprostil acid			C22H26O6	C1C(C(C(C1=O)CC=C=CCCC(=O)O)C=CC(COC2=CC=CC=C2)O)O	BIFFPOIGTAQJKR-OUKQBFOZSA-N	No	1	386.173	0
193452	10262-65-4			C13H11BrO2	COC1=CC2=C(C=C1)C=C(C=C2)C(=O)CBr	HHHKEQGAGUAOQI-UHFFFAOYSA-N	No	3.6	277.994	0
70086	Tetrapentylammonium bromide			C20H44BrN	CCCCC[N+](CCCCC)(CCCCC)CCCCC.[Br-]	SPALIFXDWQTXKS-UHFFFAOYSA-M	Yes	NA	377.266	0
9811102	Met-Glu-His-Phe-Pro-Gly-Pro			C37H51N9O10S	CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)NCC(=O)N4CCCC4C(=O)O)N	AFEHBIGDWIGTEH-AQRCPPRCSA-N	No	-2.8	813.348	0
54199141	dihydroxyphenylethyleneglycol			C8H10O4	C1=CC=C(C=C1)C(C(O)(O)O)O	PNZDAPQVDOAICI-UHFFFAOYSA-N	No	-0.9	170.058	0
4846	pirenoxine	D01100		C16H8N2O5	C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)O)O2	OKPNYGAWTYOBFZ-UHFFFAOYSA-N	No	1.3	308.043	0
108938	612-82-8			C14H18Cl2N2	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N.Cl.Cl	LUKPNZHXJRJBAN-UHFFFAOYSA-N	Yes	NA	284.085	0
129651751	bisazobiphenyl			C12H6N4	C1=CC=C(C=C1)C2=CC3=C(C4=C2N=N4)N=N3	FBIBGSLAWOOPCO-UHFFFAOYSA-N	No	2.1	206.059	0
11932	CCRIS 3495			C14H18Cl2N2	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)[NH3+])C)[NH3+].[Cl-].[Cl-]	LUKPNZHXJRJBAN-UHFFFAOYSA-N	Yes	NA	284.085	0
130935	Tan 931			C15H10O7	C1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2O)C(=O)O)C=O)O	INVAPAXTQZQLGN-UHFFFAOYSA-N	No	1.7	302.043	0
95739	3-amino-2,2-dimethylpropanoic acid			C5H11NO2	CC(C)(CN)C(=O)O	DGNHGRLDBKAPEH-UHFFFAOYSA-N	No	-2.6	117.079	0
83946	ethyl 2-propylpentanoate			C10H20O2	CCCC(CCC)C(=O)OCC	WIKWUBHEBLFWHH-UHFFFAOYSA-N	No	3.3	172.146	0
53628220	trichloroethyl			C2H2Cl3	C([C](Cl)Cl)Cl	YXOMKEZZKBSHCB-UHFFFAOYSA-N	No	1.9	130.922	0
60693	SEZOLAMIDE			C11H18N2O4S3	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N	JFLUCCKXAYBETQ-VIFPVBQESA-N	No	0.9	338.043	0
60692	SEZOLAMIDE HYDROCHLORIDE	D03845		C11H19ClN2O4S3	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N.Cl	VYZDSLFBCSLIEA-FVGYRXGTSA-N	Yes	NA	374.02	0
5311243	Taprostene			C24H30O5	C1CCC(CC1)C(C=CC2C(CC3C2CC(=CC4=CC(=CC=C4)C(=O)O)O3)O)O	ZLJOKYGJNOQXDP-OZUBPDBUSA-N	No	4	398.209	0
72001	Mioflazine			C29H30Cl2F2N4O2	C1CN(C(CN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	VWXFUOAKGNJSBI-UHFFFAOYSA-N	No	5.5	574.171	0
181523	25-Azacholestane			C26H47N	CC(CCCN(C)C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	LJQDDVJEZIEHNY-YIMUCPRWSA-N	No	8.9	373.371	0
9571037	Chlorproguanil			C11H15Cl2N5	CC(C)N=C(N)N=C(N)NC1=CC(=C(C=C1)Cl)Cl	ISZNZKHCRKXXAU-UHFFFAOYSA-N	No	3	287.07	0
13956122	Chlorproguanil hydrochloride			C11H16Cl3N5	CC(C)N=C(N)N=C(N)NC1=CC(=C(C=C1)Cl)Cl.Cl	SVJMILFDDBKCGG-UHFFFAOYSA-N	Yes	NA	323.047	0
9048	CYCLOGUANIL HYDROCHLORIDE	C15270		C11H15Cl2N5	CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.Cl	MOUAPRKJJUXEIE-UHFFFAOYSA-N	Yes	NA	287.07	0
173886	4-Alanylaminoantipyrine			C14H18N4O2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)N	OQLNWFVUXWWSTH-UHFFFAOYSA-N	No	-0.5	274.143	0
15965	PICLORAM	C14310		C6H3Cl3N2O2	C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N	NQQVFXUMIDALNH-UHFFFAOYSA-N	No	2.2	239.926	0
439584	Lauroyl CoA			C33H58N7O17P3S	CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	YMCXGHLSVALICC-IIZVUBDFSA-N	No	-0.5	949.282	0
5311016	bc 264			C53H71N9O15S	CCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCC)NC(=O)C(CC2=CC=C(C=C2)OS(=O)(=O)O)NC(=O)OC(C)(C)C)N(C)C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CC(=O)N	LEXXPLMUWFLNAN-OZUMUDGSSA-N	No	4.7	1105.479	0
102513886	Boron dipyrromethene			C21H24BF2N3O2	B(N1C(=CC(=C1C=C2C(=CC(=N2)C3=CC=C(C=C3)N(C)C)OCCO)C)C)(F)F	XMAJYBOXESWQJP-UNOMPAQXSA-N	No	NA	399.193	0
3083424	dipyrrin			C9H8N2	C1=CC(=CC2=CC=CN2)N=C1	OVTCUIZCVUGJHS-UHFFFAOYSA-N	No	0.9	144.069	0
123947	19-nordeoxycorticosterone			C20H28O3	CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34	YNCNEPHWJBSKJJ-OIHMHFBDSA-N	No	2.3	316.204	0
25447	coformycin	C01677		C11H16N4O5	C1C(C2=C(NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)O	YOOVTUPUBVHMPG-LODYRLCVSA-N	No	-3.1	284.112	0
9547342	UNII-G70BS4HF9Z			C27H38O3	CC(C=CC(=O)C1CC1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	KKDBQSPKXAUHPH-NRCQPIEOSA-N	No	4.3	410.282	0
3084469	EINECS 248-204-0			C28H33N3O5	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	TXMSMBUTLMUCIE-UHFFFAOYSA-N	Yes	NA	491.242	0
129713734	isothiocyanate-cesium			CCsNS	C(=[N-])=S.[Cs+]	QMLKIMYHIRMMDK-UHFFFAOYSA-N	Yes	NA	190.881	0
122302	alpha-Fluoromethyldopa			C10H12FNO4	C1=CC(=C(C=C1CC(CF)(C(=O)O)N)O)O	NRNSHPCDKHOUOE-SNVBAGLBSA-N	No	-2	229.075	0
17085	TRICOSANOIC ACID		HMDB0001160	C23H46O2	CCCCCCCCCCCCCCCCCCCCCCC(=O)O	XEZVDURJDFGERA-UHFFFAOYSA-N	No	10.2	354.35	0
9574215	Bay R 3783			C15H19ClN4O2	CC(C)(C=NOC)C(CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O	IULXCMVDEVQTBV-UFWORHAWSA-N	No	2.2	322.12	0
9576796	Bay U 3625			C14H17ClN4O2	CC(C)(C=NO)C(CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O	JPKARLXXWXJTKF-CNHKJKLMSA-N	No	1.9	308.104	0
3423	FPL 64176	C13759		C22H21NO3	CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3	MDMWHKZANMNXTF-UHFFFAOYSA-N	No	4.6	347.152	0
175083	MD 39-AM			C14H12N4S	CSC1=NC2=C(C=CC=N2)C(=N1)NC3=CC=CC=C3	AKKYLKUKNGKEGT-UHFFFAOYSA-N	No	3.5	268.078	0
17882607	PYRIDOPYRIMIDINE			C7H5N3	C1=CC2=NC=NC=C2N=C1	BWESROVQGZSBRX-UHFFFAOYSA-N	No	0.6	131.048	0
70632	6-Methoxypurine			C6H6N4O	COC1=NC=NC2=C1NC=N2	GOILPRCCOREWQE-UHFFFAOYSA-N	No	0.6	150.054	0
124757	ara-M			C11H14N4O5	COC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O	UQQHOWKTDKKTHO-ICQCTTRCSA-N	No	-0.4	282.096	0
14251035	2-(2-Methoxyethoxy)acetaldehyde			C5H10O3	COCCOCC=O	KEAGYJMKALOSDP-UHFFFAOYSA-N	No	-0.5	118.063	0
10034073	Fidaxomicin			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-UUEYKCAUSA-N	No	6.4	1056.425	0
6447871	Tiacumicin C			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)O)O)OC(=O)C(C)C)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	JFUVEKVTRJCUMZ-HSFUDZDJSA-N	No	6.4	1056.425	0
9568618	carumonam sodium	"C13016;D01560"		C12H12N6Na2O10S2	C1=C(N=C(S1)N)C(=NOCC(=O)[O-])C(=O)NC2C(N(C2=O)S(=O)(=O)[O-])COC(=O)N.[Na+].[Na+]	BGGXRVPCJUKHTQ-AHCAJXDVSA-L	Yes	NA	509.985	0
129670631	androstenediol-3-sulfate			C19H30O5S	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)OS(=O)(=O)O	VPDALJSLCNNODJ-LOVVWNRFSA-N	No	3	370.181	0
5298	streptonigrin	"C02081;D05931"		C25H22N4O8	CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O	PVYJZLYGTZKPJE-UHFFFAOYSA-N	No	1.8	506.144	0
84592	Quinolyl glucuronide			C15H15NO7	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O)N=CC=C2	DPEGQJDYRIQRHI-DKBOKBLXSA-N	No	0.3	321.085	0
123800	NECML			C8H16N2O4	C(CCNCC(=O)O)CC(C(=O)O)N	NUXSIDPKKIEIMI-LURJTMIESA-N	No	-5.2	204.111	0
125438	CMhL			C8H16N2O5	C(CC(C(=O)O)N)C(CNCC(=O)O)O	YKQYHBPXDAVALT-RITPCOANSA-N	No	-6.4	220.106	0
67532	3,5-Dibromo-L-tyrosine	"C03224;D08659"		C9H9Br2NO3	C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N	COESHZUDRKCEPA-ZETCQYMHSA-N	No	-0.4	338.893	0
135500925	AY 31390			C11H11Br3N4O	CC1=NC(=C(C(=O)N1)Br)NCC2=CC(=CN=C2)Br.Br	BDODSLWDJUXYCQ-UHFFFAOYSA-N	Yes	NA	453.846	0
135413516	PELRINONE			C12H11N5O	CC1=NC(=C(C(=O)N1)C#N)NCC2=CN=CC=C2	NZXHFDXOCVIYLO-UHFFFAOYSA-N	No	0.4	241.096	0
135413515	PELRINONE HYDROCHLORIDE	D05403		C12H12ClN5O	CC1=NC(=C(C(=O)N1)C#N)NCC2=CN=CC=C2.Cl	AVVVYDOYYJBULZ-UHFFFAOYSA-N	Yes	NA	277.073	0
92794	Prunin	C09099		C21H22O10	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O	DLIKSSGEMUFQOK-SFTVRKLSSA-N	No	0.6	434.121	0
53477776	4,17beta-Dihydroxy-4-androstene-3-one		HMDB0003956	C19H28O3	CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34C)O	BQOIJSIMMIDHMO-XRJYYLNASA-N	No	3.2	304.204	0
99470	26-Hydroxycholesterol	C15610		C27H46O2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO	FYHRJWMENCALJY-CCDZVGGQSA-N	No	7.1	402.35	0
12302757	24-hydroxycholesterol			C27H46O2	CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	IOWMKBFJCNLRTC-GHMQSXNDSA-N	No	7	402.35	0
3493	glycodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	WVULKSPCQVQLCU-UHFFFAOYSA-N	No	4.3	449.314	0
6747	HYODEOXYCHOLIC ACID			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-KMDKROMNSA-N	No	4.9	392.293	0
9903	LITHOCHOLIC ACID	C03990	HMDB0000761	C24H40O3	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	SMEROWZSTRWXGI-HVATVPOCSA-N	No	6.3	376.298	0
5283852	alpha-Muricholic acid	C17647		C24H40O5	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	DKPMWHFRUGMUKF-GDYCBZMLSA-N	No	3.9	408.288	0
5283853	beta-muricholic acid	C17726	HMDB0000415	C24H40O5	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	DKPMWHFRUGMUKF-CRKPLTDNSA-N	No	3.9	408.288	0
10594	TAURODEOXYCHOLIC ACID			C26H45NO6S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	AWDRATDZQPNJFN-DLYTVZRCSA-N	No	3.6	499.297	0
439763	Taurolithocholate	C02592		C26H45NO5S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QBYUNVOYXHFVKC-GBURMNQMSA-N	No	4.9	483.302	0
439756	CHEBI:15960	C02571		C9H18NO4+	CC(=O)OC(CC(=O)O)C[N+](C)(C)C	RDHQFKQIGNGIED-MRVPVSSYSA-O	No	-0.3	204.124	1
100122	N-Formyl-dl-phenylalanine			C10H11NO3	C1=CC=C(C=C1)CC(C(=O)O)NC=O	NSTPXGARCQOSAU-UHFFFAOYSA-N	No	1.1	193.074	0
96735	6548-09-0			C11H11BrN2O2	C1=CC2=C(C=C1Br)C(=CN2)CC(C(=O)O)N	KZDNJQUJBMDHJW-UHFFFAOYSA-N	No	-0.1	282	0
10796774	D-Isoleucic acid		HMDB0000317	C6H12O3	CCC(C)C(C(=O)O)O	RILPIWOPNGRASR-RFZPGFLSSA-N	No	0.9	132.079	0
69961	DL-Methionine sulfone			C5H11NO4S	CS(=O)(=O)CCC(C(=O)O)N	UCUNFLYVYCGDHP-UHFFFAOYSA-N	No	-3.1	181.041	0
82142	Methiin		HMDB0029432	C4H9NO3S	CS(=O)CC(C(=O)O)N	ZZLHPCSGGOGHFW-UHFFFAOYSA-N	No	-4.3	151.03	0
109	Cysteine sulfinic acid			C3H7NO4S	C(C(C(=O)O)N)S(=O)O	ADVPTQAUNPRNPO-UHFFFAOYSA-N	No	-4.2	153.01	0
121596237	N-delta-acetylornithine			C7H14N2O3	CC(=O)NCCCC(C(=O)[O-])[NH3+]	SRXKAYJJGAAOBP-UHFFFAOYSA-N	No	-2.7	174.1	0
6992102	acetylornithine			C7H14N2O3	CC(=O)NC(CCC[NH3+])C(=O)[O-]	JRLGPAXAGHMNOL-LURJTMIESA-N	No	-4.2	174.1	0
656979	(S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID	C15532		C8H15N3O4	CC(=O)NC(CCCNC(=O)N)C(=O)O	WMQMIOYQXNRROC-LURJTMIESA-N	No	-2.3	217.106	0
7017195	H-Glu(His-OH)-OH		HMDB0029151	C11H16N4O5	C1=C(NC=N1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N	PXVCMZCJAUJLJP-YUMQZZPRSA-N	No	-4	284.112	0
7015685	epsilon-(gamma-Glutamyl)-lysine	C21730	HMDB0003869	C11H21N3O5	C(CCNC(=O)CCC(C(=O)O)N)CC(C(=O)O)N	JPKNLFVGUZRHOB-YUMQZZPRSA-N	No	-6.3	275.148	0
65095	1-Methylinosine		HMDB0002721	C11H14N4O5	CN1C=NC2=C(C1=O)N=CN2C3C(C(C(O3)CO)O)O	WJNGQIYEQLPJMN-IOSLPCCCSA-N	No	-1.1	282.096	0
6076	cAMP	C00575	HMDB0000058	C10H12N5O6P	C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O	IVOMOUWHDPKRLL-KQYNXXCUSA-N	No	-2.6	329.053	0
648	hydroorotic acid		HMDB0000528	C5H6N2O4	C1C(NC(=O)NC1=O)C(=O)O	UFIVEPVSAGBUSI-UHFFFAOYSA-N	No	-1.5	158.033	0
638015	retinal	C00376		C20H28O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C	NCYCYZXNIZJOKI-OVSJKPMPSA-N	No	6.2	284.214	0
122164824	N-acetylalliin			C8H13NO4S	CC(=O)NC(CS(=O)CC=C)C(=O)O	CCCNUHFRBBIFHO-WJWGPLDTSA-N	No	-1	219.057	0
6305574	Ferulic acid 4-sulfate		"HMDB0029200;HMDB0041733"	C10H10O7S	COC1=C(C=CC(=C1)C=CC(=O)O)OS(=O)(=O)O	PZPATWACAAOHTJ-HWKANZROSA-N	No	0.9	274.015	0
66633409	4-allylphenol sulfate			C9H10O4S	C=CCC1=CC=C(C=C1)OS(=O)(=O)O	KFDHKOFCRYUXLA-UHFFFAOYSA-N	No	2	214.03	0
129659	7-Hydroxycoumarin sulfate ester			C9H6O6S	C1=CC(=CC2=C1C=CC(=O)O2)OS(=O)(=O)O	LJOOSFYJELZGMR-UHFFFAOYSA-N	No	1	241.989	0
4594	omeprazole	"C07324;D00455"	HMDB0001913	C17H19N3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	SUBDBMMJDZJVOS-UHFFFAOYSA-N	No	2.2	345.115	0
193653	S-Carboxymethyl-L-cysteine	"C03727;D00175"		C5H9NO4S	C(C(C(=O)O)N)SCC(=O)O	GBFLZEXEOZUWRN-VKHMYHEASA-N	No	-3.1	179.025	0
126041	ectoine	C06231		C6H10N2O2	CC1=NCCC(N1)C(=O)O	WQXNXVUDBPYKBA-YFKPBYRVSA-N	No	-0.8	142.074	0
7018720	Ophthalmate			C11H18N3O6-	CCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]	JCMUOFQHZLPHQP-BQBZGAKWSA-M	No	-2.6	288.12	-1
439389	O-acetyl-L-homoserine	C01077		C6H11NO4	CC(=O)OCCC(C(=O)O)N	FCXZBWSIAGGPCB-YFKPBYRVSA-N	No	-3.8	161.069	0
793	Imidazole lactic acid	C05568		C6H8N2O3	C1=C(NC=N1)CC(C(=O)O)O	ACZFBYCNAVEFLC-UHFFFAOYSA-N	No	-0.7	156.053	0
75619	N-Acetyl-L-histidine	C02997		C8H11N3O3	CC(=O)NC(CC1=CN=CN1)C(=O)O	KBOJOGQFRVVWBH-ZETCQYMHSA-N	No	-0.7	197.08	0
10855600	15926-18-8		HMDB0000730	C6H11NO3	CC(C)C(=O)NCC(=O)O	DCICDMMXFIELDF-UHFFFAOYSA-N	No	0.2	145.074	0
5460080	3-(4-Hydroxyphenyl)propionate			C9H9O3-	C1=CC(=CC=C1CCC(=O)[O-])O	NMHMNPHRMNGLLB-UHFFFAOYSA-M	No	1.8	165.055	-1
439176	Methylthioadenosine	C00170	HMDB0001173	C11H15N5O3S	CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	WUUGFSXJNOTRMR-IOSLPCCCSA-N	No	-0.3	297.09	0
122356	N-(4-aminobutyl)acetamide	C02714	"HMDB0002064;HMDB0060268"	C6H14N2O	CC(=O)NCCCCN	KLZGKIDSEJWEDW-UHFFFAOYSA-N	No	-0.7	130.111	0
5460050	D-Ribonate			C5H9O6-	C(C(C(C(C(=O)[O-])O)O)O)O	QXKAIJAYHKCRRA-BXXZVTAOSA-M	No	-1.6	165.04	-1
9943542	alpha-Cehc		HMDB0001518	C16H22O4	CC1=C(C(=C2CCC(OC2=C1C)(C)CCC(=O)O)C)O	AXODOWFEFKOVSH-UHFFFAOYSA-N	No	3.1	278.152	0
515	2-Methylcitric acid		HMDB0000379	C7H10O7	CC(C(=O)O)C(CC(=O)O)(C(=O)O)O	YNOXCRMFGMSKIJ-UHFFFAOYSA-N	No	-1.4	206.043	0
227939	2-Aminoheptanoic acid		HMDB0094649	C7H15NO2	CCCCCC(C(=O)O)N	RDFMDVXONNIGBC-UHFFFAOYSA-N	No	-1	145.11	0
151014	13-Methyltetradecanoic acid		HMDB0061707	C15H30O2	CC(C)CCCCCCCCCCCC(=O)O	ZOCYQVNGROEVLU-UHFFFAOYSA-N	No	5.5	242.225	0
53433084	isononadecanoate			C19H37O2-	CC(C)CCCCCCCCCCCCCCCC(=O)[O-]	YETXGSGCWODRAA-UHFFFAOYSA-M	No	9.1	297.279	-1
12046	2-METHYLGLUTARIC ACID		HMDB0000422	C6H10O4	CC(CCC(=O)O)C(=O)O	AQYCMVICBNBXNA-UHFFFAOYSA-N	No	0.1	146.058	0
6999745	(3S)-3-methylhexanedioic acid		HMDB0000555	C7H12O4	CC(CCC(=O)O)CC(=O)O	SYEOWUNSTUDKGM-YFKPBYRVSA-N	No	0.4	160.074	0
21488	2-HYDROXYDECANOIC ACID		HMDB0094656	C10H20O3	CCCCCCCCC(C(=O)O)O	GHPVDCPCKSNJDR-UHFFFAOYSA-N	No	3.1	188.141	0
22053132	3-hydroxymyristate			C14H27O3-	CCCCCCCCCCCC(CC(=O)[O-])O	ATRNZOYKSNPPBF-UHFFFAOYSA-M	No	5.3	243.196	-1
26613	3-HYDROXYOCTANOIC ACID	C20793	HMDB0001954	C8H16O3	CCCCCC(CC(=O)O)O	NDPLAKGOSZHTPH-UHFFFAOYSA-N	No	1.4	160.11	0
6997237	8-hydroxyoctanoate			C8H15O3-	C(CCCC(=O)[O-])CCCO	KDMSVYIHKLZKET-UHFFFAOYSA-M	No	0.5	159.102	-1
21924844	2-Hydroxycaproate			C6H11O3-	CCCCC(C(=O)[O-])O	NYHNVHGFPZAZGA-UHFFFAOYSA-M	No	1.6	131.071	-1
86289645	1-Oleoylglycerophosphoinositol		HMDB0061693	C27H51O12P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	UGDOFRYHDCDVHD-GFMLYYSJSA-N	No	2.5	598.312	0
5367328	Glyceryl linolenate			C21H36O4	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O	GGJRAQULURVTAJ-PDBXOOCHSA-N	No	5.1	352.261	0
123874	1190-00-7			C5H14NO6P	C(COP(=O)(O)OCC(CO)O)N	JZNWSCPGTDBMEW-UHFFFAOYSA-N	No	-5.5	215.056	0
167572	Glycerophosphoinositol			C9H19O11P	C(C(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)O	BMVUIWJCUQSHLZ-LIPDPKNMSA-N	No	-5.6	334.066	0
91477	4-Cholesten-3-one	C00599	HMDB0000921	C27H44O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	NYOXRYYXRWJDKP-GYKMGIIDSA-N	No	8.4	384.339	0
5253209	Val-Gln		HMDB0029125	C10H19N3O4	CC(C)C(C(=O)NC(CCC(=O)N)C(=O)O)N	XXDVDTMEVBYRPK-UHFFFAOYSA-N	No	-4.6	245.138	0
107487	Valylleucine			C11H22N2O3	CC(C)CC(C(=O)O)NC(=O)C(C(C)C)N	XCTHZFGSVQBHBW-DTWKUNHWSA-N	No	-2.1	230.163	0
5280523	(2S)-2-Isopropylmalate	C02504	HMDB0000402	C7H12O5	CC(C)C(CC(=O)O)(C(=O)O)O	BITYXLXUCSKTJS-ZETCQYMHSA-N	No	-0.2	176.068	0
321710	Oxindole	C12312	HMDB0061918	C8H7NO	C1C2=CC=CC=C2NC1=O	JYGFTBXVXVMTGB-UHFFFAOYSA-N	No	1.2	133.053	0
7943	Dimethyl malonate			C5H8O4	COC(=O)CC(=O)OC	BEPAFCGSDWSTEL-UHFFFAOYSA-N	No	0	132.042	0
439507	D-Allose	C01487		C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-IVMDWMLBSA-N	No	-2.6	180.063	0
142770	11-Eicosenoic acid		HMDB0034296	C20H38O2	CCCCCCCCC=CCCCCCCCCCC(=O)O	BITHHVVYSMSWAG-UHFFFAOYSA-N	No	7.6	310.287	0
745	gamma-Glutamylcysteinylglycine		HMDB0062697	C10H17N3O6S	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N	RWSXRVCMGQZWBV-UHFFFAOYSA-N	No	-4.5	307.084	0
441033	D-Gulose	C06465		C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-CBPJZXOFSA-N	No	-2.6	180.063	0
5460672	L-Threose			C4H8O4	C(C(C(C=O)O)O)O	YTBSYETUWUMLBZ-IMJSIDKUSA-N	No	-2.2	120.042	0
135398592	2'-deoxyguanosine	C00330	HMDB0000085	C10H13N5O4	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)CO)O	YKBGVTZYEHREMT-KVQBGUIXSA-N	No	-0.9	267.097	0
389	DL-Ornithine	C01602		C5H12N2O2	C(CC(C(=O)O)N)CN	AHLPHDHHMVZTML-UHFFFAOYSA-N	No	-4.4	132.09	0
445969	l-Threitol			C4H10O4	C(C(C(CO)O)O)O	UNXHWFMMPAWVPI-IMJSIDKUSA-N	No	-2.3	122.058	0
192737	ISOXAZOLIDIN-3-ONE		HMDB0039426	C3H5NO2	C1CONC1=O	QXDOFVVNXBGLKK-UHFFFAOYSA-N	No	-0.7	87.032	0
965	9-octadecenoic acid			C18H34O2	CCCCCCCCC=CCCCCCCCC(=O)O	ZQPPMHVWECSIRJ-UHFFFAOYSA-N	No	6.5	282.256	0
165243	N6-Succinyl Adenosine			C14H17N5O8	C1=NC2=C(C(=N1)NC(CC(=O)O)C(=O)O)N=CN2C3C(C(C(O3)CO)O)O	VKGZCEJTCKHMRL-MDBUBQOGSA-N	No	-0.7	383.108	0
440093	N-Adenylyl-L-phenylalanine	C03709		C19H23N6O8P	C1=CC=C(C=C1)CC(C(=O)O)NP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	OXCQKAQOLIIWJO-URQYDQELSA-N	No	-1.7	494.131	0
49844972	Dihydrocaffeic acid 3-O-glucuronide		HMDB0041720	C15H18O10	C1=CC(=C(C=C1CCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	AELQNMHOLDHBFA-DKBOKBLXSA-N	No	-0.6	358.09	0
102178	21-Deoxycortisone	C14478		C21H28O4	CC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O	PUKLDDOGISCFCP-JSQCKWNTSA-N	No	1.6	344.199	0
9546799	GPEtn(38:6)		HMDB0008946	C43H74NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	MPWUZHVZZKSTPV-MADBQMNMSA-N	No	9.3	763.515	0
53480926	LPE(18:2)		HMDB0011477	C23H44NO7P	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN	SVRBKLJIDJHADS-USWSLJGRSA-N	No	1.8	477.286	0
53480930	LysoPE(0:0/20:0)		HMDB0011481	C25H52NO7P	CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN	QEQAJJJSRGAOOG-XMMPIXPASA-N	No	4.5	509.348	0
53480933	LysoPE(0:0/20:3(11Z,14Z,17Z))		HMDB0011484	C25H46NO7P	CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN	OQKGGFIWKFEWBV-WCABUCBOSA-N	No	2.2	503.301	0
9547069	1-palmitoyl-sn-glycero-3-phosphoethanolamine		HMDB0011503	C21H44NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	YVYMBNSKXOXSKW-HXUWFJFHSA-N	No	2.4	453.286	0
52925148	PE(18:3(9Z,12Z,15Z)/0:0)		HMDB0011509	C23H42NO7P	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	NTBBASCGALPTDC-WOBXFXBNSA-N	No	1.1	475.27	0
52925140	PE(20:2(11Z,14Z)/0:0)		HMDB0011513	C25H48NO7P	CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	QJHRNPQXCMXOOH-XBJNFHHOSA-N	No	2.9	505.317	0
42607495	PI(18:0/0:0)		HMDB0240261	C27H53O12P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	MXAFDFDAIFZFET-DRPMWXDOSA-N	No	3.4	600.327	0
52925266	PS(15:0/22:0)		HMDB0112334	C43H84NO10P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N	HCJXCECWFHKWJZ-PVXQIPPMSA-N	No	12.6	805.583	0
52925501	PS(18:3(6Z,9Z,12Z)/21:0)			C45H82NO10P	CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N	UJJQNCOPMQZBRE-ZEMQJROBSA-N	No	11.4	827.568	0
52925619	PS(19:1(9Z)/22:4(7Z,10Z,13Z,16Z))			C47H82NO10P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	VMYAGZXOIAWHGG-CAHFVBGXSA-N	No	10.8	851.568	0
52926281	PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)			C28H44NO9P	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	FZUFCKYWYUGORZ-SLSDLOGTSA-N	No	1.1	569.275	0
42607415	PT(18:0/18:1(9Z))			C43H82NO10P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC(C)C(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC	JCPKXFTVRMCKTE-XSKLXBKRSA-N	No	11.6	803.568	0
52925133	PE(22:4(7Z,10Z,13Z,16Z)/0:0)		HMDB0011523	C27H48NO7P	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	NJHKGJJIKOCCMZ-YMIVKDKMSA-N	No	2.6	529.317	0
444485	dephospho-CoA	C00882		C21H35N7O13P2S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O	KDTSHFARGAKYJN-IBOSZNHHSA-N	No	-4.7	687.149	0
168871	Dihydroergocornine			C31H41N5O5	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	SEALOBQTUQIVGU-QNIJNHAOSA-N	No	2.7	563.311	0
101601847	Allodesmosine			C30H56N6O10+6	C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)[NH3+])CCC(C(=O)O)[NH3+])C(CCCCC(C(=O)O)[NH3+])CCC(C(=O)O)[NH3+])CCC(C(=O)O)[NH3+]	IQEPQBCFQPLNCF-UHFFFAOYSA-T	No	-12.2	660.406	6
10450920	dihydroxanthohumol		HMDB0035440	C21H24O5	CC(=CCC1=C(C=C(C(=C1O)C(=O)CCC2=CC=C(C=C2)O)OC)O)C	SVTCZHIDEDUTBH-UHFFFAOYSA-N	No	4.9	356.162	0
12304761	Jurubine		HMDB0034194	C33H57NO8	CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)N)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O	YEWUMIMAJWFDQG-UHFFFAOYSA-N	No	3.6	595.408	0
131753120	Prenyl arabinosyl-(1->6)-glucoside		HMDB0041360	C16H28O10	CC(=CCOC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)C	NYSQQJIJJJAWCE-UHFFFAOYSA-N	No	-2.6	380.168	0
25058102	Tumonoic acid I			C27H47NO7	CCCCC(C)CC(C)C(=O)N1CCCC1C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)O	LWUJNFXMOSWRGO-HXWZHSPTSA-N	No	6.9	497.335	0
21773406	6-bromo-heneicosa-5E,9Z-dienoic acid			C21H37BrO2	CCCCCCCCCCCC=CCCC(=CCCCC(=O)O)Br	CHDNELKYCOHVFT-QXZHCCGNSA-N	No	8.4	400.198	0
20994	Urea phosphate			CH7N2O5P	C(=O)(N)N.OP(=O)(O)O	DZHMRSPXDUUJER-UHFFFAOYSA-N	Yes	NA	158.009	0
4112	Amethopterin			C20H22N8O5	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	FBOZXECLQNJBKD-UHFFFAOYSA-N	No	-1.8	454.171	0
9983292	Imidocarb dipropionate			C25H32N6O5	CCC(=O)O.CCC(=O)O.C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4	AFGQXWSHYUHHNV-UHFFFAOYSA-N	Yes	NA	496.243	0
28280	calcium hopantenate			C20H36CaN2O10	CC(C)(CO)C(C(=O)NCCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCCC(=O)[O-])O.[Ca+2]	OVXZVDMCQPLHIY-QXGOIDDHSA-L	Yes	NA	504.2	0
43345	60559-98-0			C12H17N5	CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1	HKZNADVVGXKQDL-UHFFFAOYSA-N	No	2.1	231.148	0
517321	Proparacaine hydrochloride	D02098		C16H27ClN2O3	CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N.Cl	BFUUJUGQJUTPAF-UHFFFAOYSA-N	Yes	NA	330.171	0
6437064	CCRIS 5195			C42H56O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C=C(C)C=CC=C(C)C=CC5=C(CCCC5(C)C)C	GTNCUWBKHZZECN-IXTPSRJDSA-N	No	6.4	688.398	0
65667	Epicriptine			C32H43N5O5	CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	SBFXHXZNBNFPHV-PXXBSISHSA-N	No	3.1	577.326	0
54681543	Choline ascorbate			C11H21NO7	C[N+](C)(C)CCO.C(C(C1C(=C(C(=O)O1)O)O)O)[O-]	FSJVVVCZSRCTBM-HXPAKLQESA-N	Yes	NA	279.132	0
6438560	Rpr II			C9H17O5PS	CCOP(=S)(OCC)OC(=CC(=O)OC)C	IPDDIRXDRFQIQW-BQYQJAHWSA-N	No	2.6	268.053	0
101642626	RPR-V			C10H19O6PS	CCOC(=O)C=C(C)OS(=O)P(OCC)OCC	KVEGZUPDSVAYBP-CMDGGOBGSA-N	No	1.4	298.064	0
517999	Scopolamine hydrobromide			C17H22BrNO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br	WTGQALLALWYDJH-UHFFFAOYSA-N	Yes	NA	383.073	0
14793	LEAD DIOXIDE			O2Pb	O=[Pb]=O	YADSGOSSYOOKMP-UHFFFAOYSA-N	No	NA	239.966	0
6333	Bromochloromethane	C02661		CH2BrCl	C(Cl)Br	JPOXNPPZZKNXOV-UHFFFAOYSA-N	No	1.7	127.903	0
136707804	Xylidyl Blue			C25H20N3NaO6S	CC1=CC(=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)[O-])C.[Na+]	LKSHJHJGLORTGD-UHFFFAOYSA-M	Yes	NA	513.097	0
71943	Polybutester			C24H26O9	C1=CC(=CC=C1C(=O)O)C(=O)OCCCCOC(=O)C2=CC=C(C=C2)C(=O)OCCCCO	BKEHTHXBXZNSIH-UHFFFAOYSA-N	No	3.4	458.158	0
19091559	o-phenylenedimaleimide			C14H8N2O4	C1=CC=C(C(=C1)C2=CC(=O)NC2=O)C3=CC(=O)NC3=O	VXPSQDAMFATNNG-UHFFFAOYSA-N	No	-0.1	268.048	0
6438848	Epa-TG			C63H92O6	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	SHYCFZYQNVKAAU-OFWVYSAVSA-N	No	17.4	944.689	0
7057919	Diethylhexylphthalate			C24H38O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	BJQHLKABXJIVAM-BGYRXZFFSA-N	No	7.4	390.277	0
3705	Indigotindisulfonate		"HMDB0037737;HMDB0059912"	C16H10N2O8S2	C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O	JMEVHYCNAPFOAB-UHFFFAOYSA-N	No	0.2	421.988	0
453151	E-EBU-dM			C18H24N2O3	CCC1=C(N(C(=O)NC1=O)COCC)CC2=CC(=CC(=C2)C)C	LNEPZLRCYLNOIU-UHFFFAOYSA-N	No	3	316.179	0
453565	1-((2-Hydroxyethoxy)methyl)uracil			C7H10N2O4	C1=CN(C(=O)NC1=O)COCCO	YDYOYUPJKSJCMF-UHFFFAOYSA-N	No	-1.5	186.064	0
7408301	Bursin			C14H25N7O3	C1=C(NC=N1)CC(C(=O)NCC(=O)N)NC(=O)C(CCCCN)N	DIBAKBGYJUCGDL-QWRGUYRKSA-N	No	-2.7	339.202	0
62665	Phosphorus trifluoride			F3P	FP(F)F	WKFBZNUBXWCCHG-UHFFFAOYSA-N	No	1.6	87.969	0
6442254	FUSAPROLIFERIN			C27H40O5	CC1=CCCC(=CCC2(C(CC=C(C(CC1)O)C)C(=C(C2=O)O)C(C)COC(=O)C)C)C	VRGWBRLULZUWAJ-XFFXIZSCSA-N	No	3.5	444.288	0
10222114	Gly-Phe-Leu-Gly			C19H28N4O5	CC(C)CC(C(=O)NCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CN	WEZDRVHTDXTVLT-GJZGRUSLSA-N	No	-1.9	392.206	0
53911	V 376			C15H24Cl2N2O	CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+](C(C)C)C(C)C.[Cl-]	MVFPATFTJLLNDS-UHFFFAOYSA-N	Yes	NA	318.127	0
12210217	furo[3,2-b]pyridine			C7H5NO	C1=CC2=C(C=CO2)N=C1	YRTCKZIKGWZNCU-UHFFFAOYSA-N	No	1.3	119.037	0
3083250	3KB-Cnp-beta-G5			C40H58ClNO29	CC(=O)CC1OCC2C(O1)C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7=C(C=C(C=C7)[N+](=O)[O-])Cl)CO)CO)CO)CO)O)O	XOPIENHSVNOKRX-RZXBMSGGSA-N	No	-8.2	1051.278	0
127309	CNPG5			C36H54ClNO28	C1=CC(=C(C=C1[N+](=O)[O-])Cl)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O	KPJLHDPHGOCMDS-FCQTXGLASA-N	No	-8.4	983.252	0
24405	Riboprine	"C16427;D05726"		C15H21N5O4	CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)C	USVMJSALORZVDV-SDBHATRESA-N	No	1.1	335.159	0
152927	Isopentenol			C5H10O	CC(C)C=CO	QVDTXNVYSHVCGW-UHFFFAOYSA-N	No	1.5	86.073	0
15061422	H-Lys-Arg-OH			C12H26N6O3	C(CCN)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N	NPBGTPKLVJEOBE-IUCAKERBSA-N	No	-4.7	302.207	0
21885710	AS-183			C19H34O3	CCC(C)CC(C)CC(C)CC(C)C1=C(C(=O)C(O1)(C)O)C	DVCQIWCKLKWXEA-UHFFFAOYSA-N	No	5.6	310.251	0
6450114	di-15-Asp			C44H75IN2	CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C1=CC=C(C=C1)C=CC2=CC=[N+](C=C2)C.[I-]	YYQQHLLFALUWOM-UHFFFAOYSA-M	Yes	NA	758.497	0
9933202	Arg-gly-asp-val			C17H31N7O7	CC(C)C(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	MDNRBNZIOBQHHK-KWBADKCTSA-N	No	-5.3	445.228	0
76804	4-(Trifluoromethyl)benzylamine			C8H8F3N	C1=CC(=CC=C1CN)C(F)(F)F	PRDBLLIPPDOICK-UHFFFAOYSA-N	No	1.8	175.061	0
11393	581-96-4			C12H10O2	C1=CC=C2C=C(C=CC2=C1)CC(=O)O	VIBOGIYPPWLDTI-UHFFFAOYSA-N	No	2.8	186.068	0
441165	TETRANACTIN	C06764		C44H72O12	CCC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)CC)C)CC)C)CC)C	NKNPHSJWQZXWIX-DCVDGXQQSA-N	No	8.7	792.502	0
56614216	cholenoic acid			C24H38O2	CC(C=CC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	PAHBXVLWUPALMP-KBMWBBLPSA-N	No	7.9	358.287	0
129628790	triiodothyroxine			C15H8I7NO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C(C(C(=O)O)(N)I)(I)I	WCDJCWGYYQTMGO-OAHLLOKOSA-N	No	4.2	1154.377	0
271605	Ecdysterone			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-UHFFFAOYSA-N	No	0.5	480.309	0
15615	3-(Dimethylamino)propanenitrile			C5H10N2	CN(C)CCC#N	MTPJEFOSTIKRSS-UHFFFAOYSA-N	No	0	98.084	0
62209	NIAX CATALYST ESN			C13H30N4O	CN(C)CCC#N.CN(C)CCOCCN(C)C	HUYUPSFRMUTTPP-UHFFFAOYSA-N	Yes	NA	258.242	0
13116	Porfiromycin	D05572		C16H20N4O5	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4C)N	HRHKSTOGXBBQCB-VFWICMBZSA-N	No	-0.4	348.143	0
1583	10556-88-4			C20H14N2O6	C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)OC3=C(C=C(C=C3)C(=O)O)[N+](=O)[O-]	RLNYDAFUTZRAIW-UHFFFAOYSA-N	No	4.2	378.085	0
71587441	Ioxaglate sodium meglumine			C31H37I6N6NaO13	CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)[O-])I)C(=O)NCCO)I)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O.[Na+]	QOMXDFCLFKTZQB-BMWGJIJESA-M	Yes	NA	1485.658	0
14314508	15-Deoxygoyazensolide			C19H20O6	CC1=CC2C(C(CC3(C(=O)C=C1O3)C)OC(=O)C(=C)C)C(=C)C(=O)O2	RYBHZNMPMHOBAR-MFRWKCHVSA-N	No	2.2	344.126	0
3884	lapachol	C10366		C15H14O3	CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C	CWPGNVFCJOPXFB-UHFFFAOYSA-N	No	2.8	242.094	0
11054	LUCANTHONE HYDROCHLORIDE	D04791		C20H25ClN2OS	CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O.Cl	LAOOXBLMIJHMFO-UHFFFAOYSA-N	Yes	NA	376.138	0
160465	Bassic acid			C30H46O5	CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C	FJGGNIPUSLFYJJ-QJTVMKANSA-N	No	5.1	486.335	0
352038	DL-Leucyl-DL-valine		HMDB0028942	C11H22N2O3	CC(C)CC(C(=O)NC(C(C)C)C(=O)O)N	MDSUKZSLOATHMH-UHFFFAOYSA-N	No	-2	230.163	0
129717447	tyraminyl cellobiose			C19H29NO12	C1=CC(=C(C=C1CCN)C2(C(C(C(C(O2)O)O)O)OC3C(C(C(C(O3)O)O)O)O)CO)O	AKNIYNMCCUEUOQ-FIYURZHHSA-N	No	-4.9	463.169	0
68679	Tolnidamine			C16H13ClN2O2	CC1=C(C=CC(=C1)Cl)CN2C3=CC=CC=C3C(=N2)C(=O)O	IWKDFIXLGQOEKD-UHFFFAOYSA-N	No	4	300.067	0
8461	2,4-DINITROTOLUENE	C11006		C7H6N2O4	CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	RMBFBMJGBANMMK-UHFFFAOYSA-N	No	2	182.033	0
159847	Lombricine	C14177		C6H15N4O6P	C(COP(=O)(O)OCC(C(=O)O)N)N=C(N)N	GSDBGCKBBJVPNC-BYPYZUCNSA-N	No	-6.2	270.073	0
3034012	Loreclezole	D04780		C10H6Cl3N3	C1=CC(=C(C=C1Cl)Cl)C(=CN2C=NC=N2)Cl	XGLHZTBDUXXHOM-WMZJFQQLSA-N	No	3.8	272.963	0
2736733	59337-92-7			C6H5ClO4S2	COC(=O)C1=C(C=CS1)S(=O)(=O)Cl	PJVJBDAUWILEOG-UHFFFAOYSA-N	No	1.8	239.932	0
135449519	pyridoximine-5'-phosphate			C8H11N2O5P	CC1=NC=C(C(=C1O)C=N)COP(=O)(O)O	CLOXDHRIVOURLQ-UHFFFAOYSA-N	No	-1.5	246.041	0
47812	PERGOLIDE MESYLATE	D00502		C20H30N2O3S2	CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O	UWCVGPLTGZWHGS-ZORIOUSZSA-N	Yes	NA	410.17	0
79345	4,4'-Methylenebis(2,6-dimethylphenol)			C17H20O2	CC1=CC(=CC(=C1O)C)CC2=CC(=C(C(=C2)C)O)C	AZZWZMUXHALBCQ-UHFFFAOYSA-N	No	4.6	256.146	0
6450354	Spiramycin adipate			C49H84N2O18	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C.C(CCC(=O)O)CC(=O)O	PLQDGTZICFBBSO-DPUAUXBSSA-N	Yes	NA	988.572	0
471480	SC120			C35H36N2O7	C1CC=C(C=C1)CN2C(C(C(C(N(C2=O)CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5)O)O)CC6=CC7=C(C=C6)OCO7	UBYJHLZIQHZCGK-RJNBBFARSA-N	No	4.7	596.252	0
12360	fulminate			CNO-	[C-]#[N+][O-]	USXDFAGDIOXNML-UHFFFAOYSA-N	No	-0.5	41.998	-1
54429785	adenosine pyruvate			C13H15N5O6	CC(=O)C(=O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	WGQUNBSQXWSAKO-WOUKDFQISA-N	No	-1.1	337.102	0
84030	9-Deoxo-12-deoxy-9,12-epoxyerythromycin			C37H65NO12	CCC1C2(C(=O)C(C(O2)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)C	SLHPXIYHGWPYGO-IKACPNRHSA-N	No	4.9	715.451	0
3081371	Cladinose			C8H16O4	CC(C(C(C)(CC=O)OC)O)O	AJSDVNKVGFVAQU-PRJMDXOYSA-N	No	-1.1	176.105	0
225	Isoandrosterone			C19H30O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O	QGXBDMJGAMFCBF-UHFFFAOYSA-N	No	3.7	290.225	0
9470	Fenyramidol	D07953		C13H14N2O	C1=CC=C(C=C1)C(CNC2=CC=CC=N2)O	ZEAJXCPGHPJVNP-UHFFFAOYSA-N	No	2	214.111	0
47751	FAZARABINE	D04134		C8H12N4O5	C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N	NMUSYJAQQFHJEW-ARQDHWQXSA-N	No	-2.2	244.081	0
16211517	654054-66-7			CdCl2H2O	O.Cl[Cd]Cl	OISMQLUZKQIKII-UHFFFAOYSA-L	Yes	NA	201.852	0
3082814	LR 16			C17H16Cl2N2O4	CC(C)(C(=O)O)OC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)Cl)Cl	KBLJQBLVEDGLEM-UHFFFAOYSA-N	No	4.9	382.049	0
129774006	creatine phosphate lactate			C13H22N3O15P	CC(C(=O)OOP(=O)(OOC(=O)C(C)O)OOC(=O)C(C)(O)OC(=O)CN(C)C(=N)N)O	UGMIKEYXUPENGE-UHFFFAOYSA-N	No	-2.1	491.079	0
55747	CTK5F8774			C7H6Cl5NO2S	C(C(C(=O)O)N)SC(=C(C(=C(Cl)Cl)Cl)Cl)Cl	GEAIQETWXSVTMO-REOHCLBHSA-N	No	1.2	344.853	0
75633	3-(2-Chloroethyl)oxazolidin-2-one			C5H8ClNO2	C1COC(=O)N1CCCl	CDYDZTYVCIPLHY-UHFFFAOYSA-N	No	0.5	149.024	0
65520	p-Hydroxyaminopropiophenone			C9H11NO2	CCC(=O)C1=CC=C(C=C1)NO	SPLXTEULIVJMRZ-UHFFFAOYSA-N	No	1.9	165.079	0
442736	Heliotridine	C10321		C8H13NO2	C1CN2CC=C(C2C1O)CO	HJSJELVDQOXCHO-JGVFFNPUSA-N	No	-1.3	155.095	0
10198	RETRONECINE	C06177		C8H13NO2	C1CN2CC=C(C2C1O)CO	HJSJELVDQOXCHO-HTQZYQBOSA-N	No	-1.3	155.095	0
162694	Monodansylthiacadaverine			C16H23N3O2S2	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCSCCN	MOXZPMYMMBOUJY-UHFFFAOYSA-N	No	2.1	353.123	0
21911049	thienothiazine			C6H5NS2	C1=CNSC2=C1SC=C2	TZIJDLHRFZUDHD-UHFFFAOYSA-N	No	2.2	154.986	0
54300089	6-fluorodihydroxyphenylacetic acid			C8H7FO4	C1=CC=C(C(=C1)C(C(=O)O)(O)O)F	SDORONPLCPJRFM-UHFFFAOYSA-N	No	0.2	186.033	0
15790504	8-fluoroquinolin-4-amine			C9H7FN2	C1=CC2=C(C=CN=C2C(=C1)F)N	PFULPFXDXVNQCQ-UHFFFAOYSA-N	No	1.6	162.059	0
2947733	4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol			C12H15N3OS	CCN1C(=NNC1=S)C(C)OC2=CC=CC=C2	IQQLIRYLDUFNFD-UHFFFAOYSA-N	No	2.4	249.094	0
76977	1-Pyrenebutyric acid			C20H16O2	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)O	QXYRRCOJHNZVDJ-UHFFFAOYSA-N	No	5.1	288.115	0
146165	Amidepin			C20H24N2O3S	CCN(CC)CC(=O)NC1C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C13	FSQJFCZVACUULT-UHFFFAOYSA-N	No	2.3	372.151	0
5418	TETRAHYDROPAPAVERINE			C20H25NO4	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC	YXWQTVWJNHKSCC-UHFFFAOYSA-N	No	3.2	343.178	0
193706	1-{1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-yl}-1,3-dihydro-2h-benzimidazol-2-one			C22H26FN3O2	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)O	MTEKHJOHUOHRQZ-UHFFFAOYSA-N	No	3.6	383.201	0
92979	Androstadienone			C19H26O	CC12CCC3C(C1CC=C2)CCC4=CC(=O)CCC34C	HNDHDMOSWUAEAW-VMXHOPILSA-N	No	4.5	270.198	0
7219	INDENE			C9H8	C1C=CC2=CC=CC=C21	YBYIRNPNPLQARY-UHFFFAOYSA-N	No	2.9	116.063	0
193342	2137-22-6			C27H38O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6=CC(=O)C=CC56C)C)C)OC1	QEGQIJLALWETNE-CLGLNXEMSA-N	No	5.8	410.282	0
1585	2-Phenylaminoadenosine		HMDB0001069	C16H18N6O4	C1=CC=C(C=C1)NC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	SCNILGOVBBRMBK-UHFFFAOYSA-N	No	0.8	358.139	0
6917803	2-Phenylaminoadenosine			C16H18N6O4	C1=CC=C(C=C1)NC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	SCNILGOVBBRMBK-SDBHATRESA-N	No	0.8	358.139	0
3693574	hydrogen succinate			C4H5O4-	C(CC(=O)[O-])C(=O)O	KDYFGRWQOYBRFD-UHFFFAOYSA-M	No	0.1	117.019	-1
23665759	Sodium chloroacetate			C2H2ClNaO2	C(C(=O)[O-])Cl.[Na+]	FDRCDNZGSXJAFP-UHFFFAOYSA-M	Yes	NA	115.964	0
34167	28125-84-0		HMDB0038321	C9H15NO2	CCOC(=O)C1=CCCN(C1)C	UNARQANIGOBIHM-UHFFFAOYSA-N	No	0.7	169.11	0
165735	ethenylbenzene- prop-1-en-2-ylbenzene(1:1)			C17H18	CC(=C)C1=CC=CC=C1.C=CC1=CC=CC=C1	ZAKVZVDDGSFVRG-UHFFFAOYSA-N	Yes	NA	222.141	0
7407	alpha-Methylstyrene	C14395	HMDB0059899	C9H10	CC(=C)C1=CC=CC=C1	XYLMUPLGERFSHI-UHFFFAOYSA-N	No	3.5	118.078	0
12161	4-Methylstyrene			C9H10	CC1=CC=C(C=C1)C=C	JLBJTVDPSNHSKJ-UHFFFAOYSA-N	No	3.6	118.078	0
7213679	Fluorogestone acetate			C23H31FO5	CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C	JKQQZJHNUVDHKP-HXWZHSPTSA-N	No	2.3	406.216	0
23669324	96865-21-3			C12H14NNaO5S3	CC(C1C2N(C1=O)C(=C(S2)SC3CCS(=O)C3)C(=O)[O-])O.[Na+]	MRHMJKHFABHUKB-VASRXWSJSA-M	Yes	NA	370.993	0
16683282	Triethyllead acetate			C8H18O2Pb	CC[Pb](CC)(CC)OC(=O)C	ZFNWDVUSZNZYLD-UHFFFAOYSA-M	No	NA	354.107	0
108088	Stobadin dihydrochloride			C13H20Cl2N2	CC1=CC2=C(C=C1)NC3C2CN(CC3)C.Cl.Cl	XWLFAMANDIWUKH-IZUPTLQPSA-N	Yes	NA	274.1	0
23618905	Strontium D-gluconate (1:2)			C12H22O14Sr	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Sr+2]	QRVYVKGHSWMAJI-IYEMJOQQSA-L	Yes	NA	478.007	0
2724402	3-Hydroxybenzylhydrazine dihydrochloride			C7H12Cl2N2O	C1=CC(=CC(=C1)O)CNN.Cl.Cl	ONOJPUDFIOEGCX-UHFFFAOYSA-N	Yes	NA	210.033	0
14633227	Metabolite B			C36H56O9	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)C	CXGXDTSWFKGIHD-CLCIBRLLSA-N	No	4.6	632.392	0
73551	N-Trifluoroacetyladriamycin		HMDB0061164	C29H28F3NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)C(F)(F)F)O	RQIOYWADAKTIJC-XUKKXQNXSA-N	No	2.6	639.156	0
5486728	3,3'-Dipentyloxacarbocyanine			C27H33N2O2+	CCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCC	ZLQJJALHJYCWSH-UHFFFAOYSA-N	No	8	417.254	1
54684422	Dehydrowarfarin		HMDB0060575	C19H14O4	CC(=O)C=C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	SWIPQYPHTPMNLK-RVDMUPIBSA-N	No	3.3	306.089	0
54682146	4-Hydroxywarfarin		HMDB0140989	C19H16O5	CC(=O)CC(C1=CC=C(C=C1)O)C2=C(C3=CC=CC=C3OC2=O)O	RRZWAMPDGRWRPF-UHFFFAOYSA-N	No	2.3	324.1	0
54750067	(R)-6-Hydroxywarfarin		HMDB0013883	C19H16O5	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C=CC(=C3)O)OC2=O)O	IQWPEJBUOJQPDE-CQSZACIVSA-N	No	2.3	324.1	0
54744201	(R)-8-Hydroxywarfarin		HMDB0013885	C19H16O5	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C(=CC=C3)O)OC2=O)O	BHBOXPNWDGYJNB-CQSZACIVSA-N	No	2.3	324.1	0
54732122	(R)-7-Hydroxywarfarin		HMDB0013886	C19H16O5	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C=C(C=C3)O)OC2=O)O	SKFYEJMLNMTTJA-OAHLLOKOSA-N	No	2.3	324.1	0
119239	Phenylglucuronide		HMDB0059806	C12H14O7	C1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O	WVHAUDNUGBNUDZ-SDQGTYQYSA-N	No	0	270.074	0
91886100	63250-09-9			C18H30O6	CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCC(=O)O)O	RJHNVFKNIJQTQF-JORIIADHSA-N	No	1.8	342.204	0
14821	ZINC SULFIDE	D09034		SZn	S=[Zn]	WGPCGCOKHWGKJJ-UHFFFAOYSA-N	No	NA	95.901	0
129721937	8-cholestanol			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2(CCC4C3(CCCC4)C)O)C	QTEGNJOZBNFZBY-FNFSORFFSA-N	No	9.3	388.371	0
4770	phenprobamate	D01824		C10H13NO2	C1=CC=C(C=C1)CCCOC(=O)N	CAMYKONBWHRPDD-UHFFFAOYSA-N	No	2	179.095	0
16130202	NP-3A			C151H233N53O44S6	CCC(C)C(C(=O)NC1CSSCC(NC(=O)C2CSSCC3C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC5=CC=CC=C5)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC1=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCNC(=N)N)C(C)C)CC6=CC=C(C=C6)O)CCCNC(=N)N)C)CC(=O)O)C(C)C)CCCNC(=N)N)CC7=CC=C(C=C7)O)CO)CC8=CC=CC=C8)CCCNC(=N)N)CCC(=O)O)CO)CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)CN	WGIWKPAHMJMNNZ-DCKQUMMGSA-N	No	-13.7	3685.598	0
16130486	NP-3B			C172H289N61O42S6	CCC(C)C(C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CS)C(=O)NC(CS)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(C(C)C)NC(=O)C(CS)NC(=O)C(CCCNC(=N)N)NC(=O)CN	SPBQQULUYYSECI-JPPUHRGBSA-N	No	-16	4074.071	0
162081	n-(6-aminohexyl)acetamide			C8H18N2O	CC(=O)NCCCCCCN	WRJPJZTWQTUPQK-UHFFFAOYSA-N	No	0	158.142	0
163122	MK-771			C16H22N6O4S	C1CC(NC(=O)C1)C(=O)NC(CC2=CN=CN2)C(=O)N3CSCC3C(=O)N	OGUDACTYCTVDNZ-SDDRHHMPSA-N	No	-2.1	394.142	0
128356	WF 3681			C13H12O5	C1=CC=C(C=C1)C2=C(C(=O)OC2CCC(=O)O)O	PPZVSYXNLXFYAD-UHFFFAOYSA-N	No	1.1	248.068	0
94395	2,3-dihydro-1H-pyrrole			C4H7N	C1CNC=C1	RSEBUVRVKCANEP-UHFFFAOYSA-N	No	0.8	69.058	0
40488287	(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oate			C20H29O4-	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)[O-])O	MYHXHCUNDDAEOZ-FOSBLDSVSA-M	No	4.3	333.207	-1
23445216	propylene glycol-water			C3H10O3	CC(CO)O.O	QMYDVDBERNLWKB-UHFFFAOYSA-N	Yes	NA	94.063	0
36400	3,3',5,5'-TETRACHLOROBIPHENYL			C12H6Cl4	C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl	UTMWFJSRHLYRPY-UHFFFAOYSA-N	No	6.1	291.919	0
135398006	intermediate II			C21H25N2O3+	CC=C1C[NH+]2CCC1C(C3=C(CC2)C4=CC=CC=C4N3)(C=O)C(=O)OC	CDAXKECXRUNDCS-OSZHWHEXSA-O	No	2.2	353.187	1
22247	N'-Methylnicotinium			C11H17N2+	C[N+]1(CCCC1C2=CN=CC=C2)C	WYBBYUGHCIQZBV-UHFFFAOYSA-N	No	1.2	177.139	1
82129	4-Nitrophenyl chloroformate			C7H4ClNO4	C1=CC(=CC=C1[N+](=O)[O-])OC(=O)Cl	NXLNNXIXOYSCMB-UHFFFAOYSA-N	No	2.6	200.983	0
11240438	3H-1,2,4-Triazole-3,5(4H)-dione			C2HN3O2	C1(=O)NC(=O)N=N1	IICQXOJPUDICND-UHFFFAOYSA-N	No	0	99.007	0
131554	Dmeq-tad			C15H15N5O5	CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N=NC3=O)OC)OC	NPKSULYVSICWLD-UHFFFAOYSA-N	No	0.7	345.107	0
167150	Oxosulfatovanadium pentahydrate			H10O10SV	O.O.O.O.O.[O-]S(=O)(=O)[O-].O=[V+2]	YGYBXHQARYQUAY-UHFFFAOYSA-L	Yes	NA	252.943	0
165436	Lauroyl-coa	C01832	HMDB0003571	C33H58N7O17P3S	CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	YMCXGHLSVALICC-GMHMEAMDSA-N	No	-0.5	949.282	0
2775617	261952-16-3			C9H8BrF3	CC1=C(C=CC=C1C(F)(F)F)CBr	YSABBOPLIUMXKY-UHFFFAOYSA-N	No	3.7	251.976	0
73427346	ganglioside LM1			C57H99N3O31	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)O)NC(=O)C)O	YGEJGNTZCSRSTE-JBJXDVEOSA-N	No	-5	1321.626	0
71955	Indenolol	D08078		C15H21NO2	CC(C)NCC(COC1=CC=CC2=C1C=CC2)O	MPGBPFMOOXKQRX-UHFFFAOYSA-N	No	2.4	247.157	0
135445761	PRALIDOXIME CHLORIDE	D00469		C7H9ClN2O	C[N+]1=CC=CC=C1C=NO.[Cl-]	HIGSLXSBYYMVKI-UHFFFAOYSA-N	Yes	NA	172.04	0
64934	Kelfiprim			C25H30N8O6S	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)N	DMIUGJLERMOBNT-UHFFFAOYSA-N	Yes	NA	570.201	0
129667974	1-piperazinyl-6-chloropyrazine			C8H13ClN4	C1CN(CCN1)N2CC=NC=C2Cl	LQDCNBGGPSXHMT-UHFFFAOYSA-N	No	0.3	200.083	0
3080966	(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2R,3R)-3-methyl-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[2-(2-sulfanylidenecyclohexyl)acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanediamide			C49H77N13O10S2	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)CC3CCCCC3=S	CNWFVLCMGVAHSD-HAEBMLOOSA-N	No	-0.3	1071.536	0
6847	1-NAPHTHOIC ACID	C14091		C11H8O2	C1=CC=C2C(=C1)C=CC=C2C(=O)O	LNETULKMXZVUST-UHFFFAOYSA-N	No	3.1	172.052	0
146061	390 Msd			C25H42N2O2	CC(C)N(C(C)C)C(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)N4)C)C	KFZWDYQMBIYWFQ-QKONGSNMSA-N	No	4.8	402.325	0
102028	5alpha-Androstan-3-one			C19H30O	CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C	VMNRNUNYBVFVQI-QYXZOKGRSA-N	No	5.5	274.23	0
10328936	ELEDOISIN	"D07936;C20029"		C54H85N13O15S	CCC(C)C(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C3CCC(=O)N3	AYLPVIWBPZMVSH-FCKMLYJASA-N	No	-3.6	1187.601	0
18604151	5'-Azacytidine			C8H12N4O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)NO)O)O	GEBBCNXOYOVGQS-BNHYGAARSA-N	No	-1.9	244.081	0
16130993	Anxiety peptide			C81H138N24O29	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CCC(=O)N)N	PTVIBIVJSXWMPT-FGSANIJTSA-N	No	-11.8	1911.006	0
5311379	Octaneuropeptide			C41H74N12O11	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)N	ZMHOWEUHDSPZTF-XIJWKTHWSA-N	No	-6.9	910.56	0
134757	84378-44-9			C13H10FN3O3	CN1CC2=C(N=CN2C3=C(C1=O)C=C(C=C3)F)C(=O)O	SFVXVWJBSJCRJO-UHFFFAOYSA-N	No	0.3	275.071	0
560193	VAMIDOTHION	C18666		C8H18NO4PS2	CC(C(=O)NC)SCCSP(=O)(OC)OC	LESVOLZBIFDZGS-UHFFFAOYSA-N	No	0.3	287.041	0
12959	756-80-9		HMDB0061737	C2H7O2PS2	COP(=S)(OC)S	CZGGKXNYNPJFAX-UHFFFAOYSA-N	No	1.7	157.963	0
3448	gaboxadol	"C13693;D04282"		C6H8N2O2	C1CNCC2=C1C(=O)NO2	ZXRVKCBLGJOCEE-UHFFFAOYSA-N	No	-0.9	140.059	0
27668	Chromium(III)	C19368	HMDB0000599	Cr+3	[Cr+3]	BFGKITSFLPAWGI-UHFFFAOYSA-N	No	NA	51.941	3
3060720	B 792			C12H25Cl2N2O2P	CCCC1C(C(NP(=O)(O1)N(CCCl)CCCl)C)C	QZSZEOYSBMTGPI-UHFFFAOYSA-N	No	2.9	330.103	0
94331	3-O-Methylmethyldopa		HMDB0142154	C11H15NO4	CC(CC1=CC(=C(C=C1)O)OC)(C(=O)O)N	BQHWFYPBSKGBMV-NSHDSACASA-N	No	-2.2	225.1	0
11689	4',5'-Dibromofluorescein			C20H10Br2O5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)Br)OC5=C3C=CC(=C5Br)O	ZDTNHRWWURISAA-UHFFFAOYSA-N	No	4.8	489.887	0
8514	SURAMIN SODIUM	D00808		C51H34N6Na6O23S6	CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	VAPNKLKDKUDFHK-UHFFFAOYSA-H	Yes	NA	1427.939	0
4596756	2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide			C10H7Cl3N2O3S	CC1=CC(=NO1)NS(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl	HFFXLYHRNRKAPM-UHFFFAOYSA-N	No	3.5	339.924	0
13184	1,1-DICHLOROHEPTANE			C7H14Cl2	CCCCCCC(Cl)Cl	MEMYUUBNXYUWRG-UHFFFAOYSA-N	No	4.5	168.047	0
2780	Clebopride	D03534		C20H24ClN3O2	COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N	BVPWJMCABCPUQY-UHFFFAOYSA-N	No	3.2	373.156	0
84468	TRIFLUOROACETATE			C2F3O2-	C(=O)(C(F)(F)F)[O-]	DTQVDTLACAAQTR-UHFFFAOYSA-M	No	1.6	112.985	-1
23934	Neodymium		HMDB0013715	Nd	[Nd]	QEFYFXOXNSNQGX-UHFFFAOYSA-N	No	NA	141.908	0
14257660	ORNIPRESSIN			C45H63N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN)C(=O)NCC(=O)N	MUNMIGOEDGHVLE-LGYYRGKSSA-N	No	-4.2	1041.416	0
24928	Calcium sulfate dihydrate			CaH4O6S	O.O.[O-]S(=O)(=O)[O-].[Ca+2]	PASHVRUKOFIRIK-UHFFFAOYSA-L	Yes	NA	171.935	0
16131005	A18Famide			C89H130N24O24	CC(C)CC(C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N5CCCC5C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CC=CC=C6)C(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C)N	GNNFMZHECHAEGF-IHFUZBNMSA-N	No	-6.3	1918.969	0
114972	MSP 4			C41H44Cl2F6N10O5S	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N.C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O.Cl	HQWQVBJUIIJTRE-LKRNKTNVSA-N	Yes	NA	972.25	0
16129700	Carbocalcitonin			C148H244N42O47	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(CCCCCC(=O)OCC(C(=O)NC(C(=O)N1)CC(=O)N)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)N)C(C)O)CO	JYSJVJJVLNYRKL-QPHHPWFVSA-N	No	-14.1	3362.803	0
3060722	B 800			C15H31Cl2N2O2P	CCCCCCCN1CCC(OP1(=O)N(CCCl)CCCl)C	FLKUOQCTTWOUGX-UHFFFAOYSA-N	No	4.5	372.15	0
87126332	glutamate urea			C6H13N3O5	C(CC(=O)O)C(C(=O)O)N.C(=O)(N)N	LHPWMPSFQGJMEN-UHFFFAOYSA-N	Yes	NA	207.086	0
156309	Recainam hydrochloride	D05708		C15H26ClN3O	CC1=C(C(=CC=C1)C)NC(=O)NCCCNC(C)C.Cl	AICVYMBHECMYRL-UHFFFAOYSA-N	Yes	NA	299.176	0
160090	85261-19-4			C16H33NO6	CCCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O	GCRLIVCNZWDCDE-SJXGUFTOSA-N	No	0.1	335.231	0
9576769	tigemonam			C12H15N5O9S2	CC1(C(C(=O)N1OS(=O)(=O)O)NC(=O)C(=NOCC(=O)O)C2=CSC(=N2)N)C	VAMSVIZLXJOLHZ-QWFSEIHXSA-N	No	-0.6	437.031	0
20823	Ticarcillin disodium salt			C15H14N2Na2O6S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	ZBBCUBMBMZNEME-UHFFFAOYSA-L	Yes	NA	428.009	0
122009	Mtdq-DS			C25H30N2O6S2	CC1(C=C(C2=C(N1)C=CC(=C2)CC3=CC4=C(C=C3)NC(C=C4CS(=O)(=O)O)(C)C)CS(=O)(=O)O)C	QGIHIJVOMXWTKE-UHFFFAOYSA-N	No	2.2	518.155	0
12219	N-Ethylmethylamine			C3H9N	CCNC	LIWAQLJGPBVORC-UHFFFAOYSA-N	No	0.1	59.073	0
5371578	Crotoxyphos	C18971		C14H19O6P	CC(C1=CC=CC=C1)OC(=O)C=C(C)OP(=O)(OC)OC	XXXSILNSXNPGKG-ZHACJKMWSA-N	No	3.3	314.092	0
146196	Acc-9358			C23H29N3O2	C1CCN(C1)CC2=CC(=CC(=C2O)CN3CCCC3)C(=O)NC4=CC=CC=C4	WFYDBDOXSCEPSH-UHFFFAOYSA-N	No	3	379.226	0
142776	Methylenecyclopropylglycine			C6H9NO2	C=C(C(=O)O)NC1CC1	BCLPBTWFAXCEPU-UHFFFAOYSA-N	No	1.1	127.063	0
9081	Hypoglycine		HMDB0029427	C7H11NO2	C=C1CC1CC(C(=O)O)N	OOJZCXFXPZGUBJ-UHFFFAOYSA-N	No	-2.5	141.079	0
193412	Ketohypoglycin			C7H8O3	C=C1CC1CC(=O)C(=O)O	IKTGVEIOCJLOFU-UHFFFAOYSA-N	No	0.2	140.047	0
59693420	MRP20			C12H19N3O	CC(=CC(=O)C)NCCNCC1=CC=CN1	MYOIZVRRAOUGRF-NTMALXAHSA-N	No	1	221.153	0
107669	4-Hydroxydebrisoquine		HMDB0006468	C10H13N3O	C1C(C2=CC=CC=C2CN1C(=N)N)O	AKFURXZANOMQBD-UHFFFAOYSA-N	No	-0.3	191.106	0
54833	AMFLUTIZOLE	D02896		C11H7F3N2O2S	C1=CC(=CC(=C1)C(F)(F)F)C2=NSC(=C2N)C(=O)O	KVMCEGAWQYTFKC-UHFFFAOYSA-N	No	3.3	288.018	0
11620162	Adjuvant Peptide			C19H32N4O11	CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	BSOQXXWZTUDTEL-QAQREVAFSA-N	No	-3.7	492.207	0
129820711	eicosapentainoic acid			C20H20O2	CCCCCCCCCC#CC#CC#CC#CC#CC(=O)O	NZRVJESUXVOEJN-UHFFFAOYSA-N	No	6.6	292.146	0
5708528	1,1,1,4,4,4-Hexafluoro-2-butene			C4H2F6	C(=CC(F)(F)F)C(F)(F)F	NLOLSXYRJFEOTA-OWOJBTEDSA-N	No	2.7	164.006	0
7347	Tetramethylthiuram monosulfide			C6H12N2S3	CN(C)C(=S)SC(=S)N(C)C	REQPQFUJGGOFQL-UHFFFAOYSA-N	No	1.7	208.016	0
108123	Nitralgin			N2O3	[N-]=[N+]=O.O=O	JJGOFTJTVVVHAM-UHFFFAOYSA-N	Yes	NA	75.991	0
5313888	enantio-PAF			C26H55NO7P+	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C	HVAUUPRFYPCOCA-SANMLTNESA-O	No	6.6	524.372	1
6440809	Vitamin D3 sulfate			C27H44O4S	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OS(=O)(=O)O)C	CAVKNZYPPDUUIT-YHJXBONMSA-N	No	7.6	464.296	0
63370	B 236			C16H13IN2O	CC1=C(C=CC=C1I)N2C(=NC3=CC=CC=C3C2=O)C	MTAXKWRNSMZEFG-UHFFFAOYSA-N	No	3.2	376.007	0
219027	Laminin peptide 11			C40H63N13O13S	CCC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CNC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CS)N	XJRPQJYLNDRHQD-JDIVNGTKSA-N	No	-6.8	965.439	0
25075859	ARG-SER-SER-CYS-PHE-GLY-GLY-ARG-ILE-ASP-ARG-ILE-GLY-ALA-CYS-NH2			C64H107N25O19S2	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(=O)O)C(C)CC)CCCN=C(N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)N)C(=O)N)C	VDURFYRODPWWLV-UHFFFAOYSA-N	No	-10.5	1593.762	0
125277	L44-O			C22H27NO3	CC(C)(C)C1=C(C=CC(=C1)C2CCCCC2)OC(=O)C3=C[N+](=CC=C3)[O-]	PKTVPGYSIOIYJT-UHFFFAOYSA-N	No	5.5	353.199	0
135409474	Isatoribine			C10H12N4O6S	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)SC2=O)O)O)O	TZYVRXZQAWPIAB-FCLHUMLKSA-N	No	-2.5	316.048	0
78479	4741-99-5			C7H20N4	C(CNCCN)CNCCN	UWMHHZFHBCYGCV-UHFFFAOYSA-N	No	-2.2	160.169	0
107544	4357-95-3			C19H18N2O2	C1=CC=C2C=C(C=CC2=C1)NC(=O)C(CC3=CC=C(C=C3)O)N	BZBYYTSHGRKCJJ-SFHVURJKSA-N	No	3.1	306.137	0
3035449	Met-lys-bradykinin			C61H94N18O13S	CSCCC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O)N	SSXPFNXUSFJJEI-BHEJXMHWSA-N	No	-4.9	1318.697	0
128355	SR 2640			C23H18N2O3	C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)NC4=CC=CC=C4C(=O)O	LMPZHLXYBWGGNT-UHFFFAOYSA-N	No	5.3	370.132	0
3082211	3-Hydroxyhalazepam			C17H12ClF3N2O2	C1=CC=C(C=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CC(F)(F)F)O	XQJAPOSYQSPTBY-UHFFFAOYSA-N	No	3.3	368.054	0
189904	Butixocort			C25H36O5S	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CS	HOAKOHHSHOCDLI-TUFAYURCSA-N	No	4.2	448.228	0
126937	JO-1222			C28H40O6S	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CSC(=O)CC	CDKNUFNIFGPFSF-AYVLZSQQSA-N	No	4.8	504.255	0
13708	Methylparaoxon			C8H10NO6P	COP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]	BAFQDKPJKOLXFZ-UHFFFAOYSA-N	No	1.3	247.025	0
5281232	Crocetin	C08588		C20H24O4	CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O	PANKHBYNKQNAHN-MQQNZMFNSA-N	No	5.4	328.167	0
9543102	sarcosinate			C3H6NO2-	CNCC(=O)[O-]	FSYKKLYZXJSNPZ-UHFFFAOYSA-M	No	-2.1	88.04	-1
16217673	Yttrium aluminum garnet			Al5O12Y3	O=[Al]O[Al]=O.O=[Al]O[Al]=O.O=[Al]O[Y]=O.O=[Y]O[Y]=O	ITMSSWCUCPDVED-UHFFFAOYSA-N	Yes	NA	593.564	0
4992033	Quinolinium			C9H8N+	C1=CC=C2C(=C1)C=CC=[NH+]2	SMWDFEZZVXVKRB-UHFFFAOYSA-O	No	2.5	130.066	1
10477	CYANOGEN CHLORIDE			CClN	C(#N)Cl	QPJDMGCKMHUXFD-UHFFFAOYSA-N	No	1	60.972	0
169535	Ferric maltol	D10833		C18H15FeO9	CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].[Fe+3]	AHPWLYJHTFAWKI-UHFFFAOYSA-K	Yes	NA	431.007	0
150964	Arginylphenylalanine			C15H23N5O3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N	PQBHGSGQZSOLIR-RYUDHWBXSA-N	No	-3.7	321.18	0
7009653	25615-38-7			C17H24N6O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N	QADCERNTBWTXFV-JSGCOSHPSA-N	No	-3.3	360.191	0
6992563	Arginyl-Leucine			C12H25N5O3	CC(C)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N	WYBVBIHNJWOLCJ-IUCAKERBSA-N	No	-4	287.196	0
7009553	arginylisoleucine			C12H25N5O3	CCC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)N	QYLJIYOGHRGUIH-CIUDSAMLSA-N	No	-4.2	287.196	0
151410	Lysylphenylalanine			C15H23N3O3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CCCCN)N	QCZYYEFXOBKCNQ-STQMWFEESA-N	No	-2.7	293.174	0
7019989	Arginyl-Methionine			C11H23N5O3S	CSCCC(C(=O)O)NC(=O)C(CCCN=C(N)N)N	ROWCTNFEMKOIFQ-YUMQZZPRSA-N	No	-4.4	305.152	0
13872	5-METHOXYINDOLE			C9H9NO	COC1=CC2=C(C=C1)NC=C2	DWAQDRSOVMLGRQ-UHFFFAOYSA-N	No	2.1	147.068	0
6921702	2-(5-methoxy-1H-indol-3-yl)acetate			C11H10NO3-	COC1=CC2=C(C=C1)NC=C2CC(=O)[O-]	COCNDHOPIHDTHK-UHFFFAOYSA-M	No	2	204.066	-1
17888360	1,2,3-triazoline			C2H5N3	C1CN=NN1	GBLQGXFTPLQBTA-UHFFFAOYSA-N	No	0.5	71.048	0
133637	Metakelfin			C23H25ClN8O3S	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N	PEAOTGMAUFSVOA-UHFFFAOYSA-N	Yes	NA	528.146	0
2276	BETA-AMANITIN			C39H53N9O15S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	IEQCUEXVAPAFMQ-UHFFFAOYSA-N	No	-3.8	919.338	0
21226244	diisopropylflurophosphate			C6H14FO4P	CC(C)OP(=O)(OC(C)C)OF	PSYZHANPYCFLNA-UHFFFAOYSA-N	No	1.7	200.061	0
12774	5-NITRO-2-FURALDEHYDE	C14281		C5H3NO4	C1=C(OC(=C1)[N+](=O)[O-])C=O	SXINBFXPADXIEY-UHFFFAOYSA-N	No	1	141.006	0
22601	Nifuroxime			C5H4N2O4	C1=C(OC(=C1)[N+](=O)[O-])C=NO	PTBKFATYSVLSSD-UHFFFAOYSA-N	No	0.3	156.017	0
12577	5-NITRO-2-FUROIC ACID			C5H3NO5	C1=C(OC(=C1)[N+](=O)[O-])C(=O)O	IODMEDPPCXSFLD-UHFFFAOYSA-N	No	1	157.001	0
67278	Phenoxazine			C12H9NO	C1=CC=C2C(=C1)NC3=CC=CC=C3O2	TZMSYXZUNZXBOL-UHFFFAOYSA-N	No	3.9	183.068	0
10369168	1,2-dimyristoyl-sn-glycerol	C16667	HMDB0007008	C31H60O5	CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC	JFBCSFJKETUREV-LJAQVGFWSA-N	No	11.9	512.444	0
61458	Terbium trichloride			Cl3Tb	Cl[Tb](Cl)Cl	GFISHBQNVWAVFU-UHFFFAOYSA-K	No	NA	263.832	0
6438943	Ro 23-2895			C26H36O3	CCCCCCCCCOC1=CC=CC=C1C=CC(=CC=CC(=CC(=O)O)C)C	YICSHLQWGQTKJL-NGPIGFRJSA-N	No	9	396.266	0
87669054	SCHEMBL4434054			C8H16N2O5	C(CC(C(=O)O)N)C(C(CC(=O)O)N)O	YSWYZQDMOPBXPU-NOWQFEBASA-N	No	-6.9	220.106	0
72864	2'-Chloroacetophenone			C8H7ClO	CC(=O)C1=CC=CC=C1Cl	ZDOYHCIRUPHUHN-UHFFFAOYSA-N	No	2.1	154.019	0
13781592	oxazepine			C5H5NO	C1=CC=NOC=C1	SFJGCXYXEFWEBK-UHFFFAOYSA-N	No	0.8	95.037	0
11310	Menadiol diacetate	D01676	HMDB0032725	C15H14O4	CC1=C(C2=CC=CC=C2C(=C1)OC(=O)C)OC(=O)C	RYWSYCQQUDFMAU-UHFFFAOYSA-N	No	3	258.089	0
6439709	CHEMBL440891			C22H23FO3	CC1=CC(=C(C(=C1)C2=CC(=C(C=C2)F)C)C=CC3CC(CC(=O)O3)O)C	BNIBDNOALUGLCI-PJHKVULZSA-N	No	4.6	354.163	0
5021630	Glycyldehydrophenylalanine			C11H12N2O3	C1=CC=C(C=C1)C=C(C(=O)O)NC(=O)CN	PRVHUDHZTISSOD-UHFFFAOYSA-N	No	-1.9	220.085	0
65846	Nuvenzepine			C19H20N4O2	CN1CCC(CC1)C(=O)N2C3=CC=CC=C3NC(=O)C4=C2N=CC=C4	HPKYRXAEGNUARA-UHFFFAOYSA-N	No	1.5	336.159	0
71960	Minaxolone	D05041		C25H43NO3	CCOC1CC2(C(CCC3C2C(CC4(C3CCC4C(=O)C)C)N(C)C)CC1O)C	NCGLTZSBTFVVAW-KNXRZYMVSA-N	No	4.2	405.324	0
23666723	Sodium o-iodobenzoate			C7H4INaO2	C1=CC=C(C(=C1)C(=O)[O-])I.[Na+]	XBMGRDWEYMVTOS-UHFFFAOYSA-M	Yes	NA	269.915	0
4739928	2-iodobenzoate			C7H4IO2-	C1=CC=C(C(=C1)C(=O)[O-])I	CJNZAXGUTKBIHP-UHFFFAOYSA-M	No	3	246.926	-1
20208787	urea acetate			C3H6N2O3	CC(=O)ONC(=O)N	VXGWAWGQKJMAMN-UHFFFAOYSA-N	No	-0.9	118.038	0
57061	CRISNATOL MESYLATE	D03602		C24H27NO5S	CC(CO)(CO)NCC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C41.CS(=O)(=O)O	NJWBUDCAWGTQAS-UHFFFAOYSA-N	Yes	NA	441.161	0
452235	128526-53-4			C16H18N6O5	CN1C=CCC(=C1)C(=O)OCC2C(CC(O2)N3C=CC(=O)NC3=O)N=[N+]=[N-]	FQUIMJFYHVMINU-OUCADQQQSA-N	No	1.1	374.134	0
51755	FENTICONAZOLE	D02582		C24H20Cl2N2OS	C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl	ZCJYUTQZBAIHBS-UHFFFAOYSA-N	No	6.7	454.067	0
51754	FENTICONAZOLE NITRATE	D02583		C24H21Cl2N3O4S	C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]	FJNRUWDGCVDXLU-UHFFFAOYSA-N	Yes	NA	517.063	0
44380432	UNII-J85I78QXHX			C12H10N2O6	CCOC(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N	KZGBADQGBKGUGS-FPYGCLRLSA-N	No	2.2	278.054	0
23675355	Sodium ATP			C10H15N5NaO13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])O)O.[Na+]	RMJPDRUNCDRUQC-MCDZGGTQSA-M	Yes	NA	528.978	0
65660	Mespirenone			C25H30O4S	CC(=O)SC1CC2=CC(=O)C=CC2(C3C1C4C5CC5C6(C4(CC3)C)CCC(=O)O6)C	CPHJTSJQUQZOLJ-ISIDMKFXSA-N	No	3.9	426.186	0
16130968	renin inhibitory peptide			C69H87N15O12	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6CCCN6C(=O)C(CC7=CN=CN7)NC(=O)C8CCCN8	AIRMFERKNRDUKD-QLAANKDXSA-N	No	1.9	1317.666	0
6439810	Ici 153110			C11H11N3O	C1CC(=O)NN=C1C=CC2=CC=NC=C2	NTIZSASEORJCSP-OWOJBTEDSA-N	No	0.3	201.09	0
3086578	Filicol			C22H32ClN	CCC1=CC=CC=C1CCC(C)C2=CC=C(C=C2)C[N+](C)(C)C.[Cl-]	HPBMDOORCPCYGX-UHFFFAOYSA-M	Yes	NA	345.222	0
5284555	Estropipate	D00948		C22H32N2O5S	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1	HZEQBCVBILBTEP-ZFINNJDLSA-N	Yes	NA	436.203	0
152157	Selenobetaine			C4H9O2Se+	C[Se+](C)CC(=O)O	CXVASVNWFJSSHX-UHFFFAOYSA-O	No	NA	168.977	1
22827360	L-Phenylalanine L-Tyrosine			C18H22N2O5	C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O	BEJKOYIMCGMNRB-GRHHLOCNSA-N	Yes	NA	346.153	0
3081474	Pressinoic acid			C33H42N8O10S2	C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)O)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N	ICSANXSPLDFBSA-ZUYRUSJRSA-N	No	-4.4	774.247	0
601923	1,3-Dimethyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione			C12H18N4O2	CCCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C	HCUCUKHEABBVBB-UHFFFAOYSA-N	No	1.3	250.143	0
159348	Phenylalanyl-prolyl-arginine nitrile			C20H29N7O2	C1CC(N(C1)C(CCCN=C(N)N)C#N)C(=O)NC(=O)C(CC2=CC=CC=C2)N	KIJDUGBFUBCRNM-BBWFWOEESA-N	No	0	399.238	0
449517	Trypanothion	C02090	HMDB0060520	C27H49N9O10S2	C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N	PHDOXVGRXXAYEB-VJANTYMQSA-N	No	-9.1	723.304	0
12556	Adrenolutin			C9H9NO3	CN1CC(=O)C2=CC(=C(C=C21)O)O	FRBBSLWYVVQVSY-UHFFFAOYSA-N	No	0.9	179.058	0
23668621	N-MGDC			C8H18NNaO5S2	CN(CC(C(C(C(CO)O)O)O)[O-])C(S)S.[Na+]	KRFSWOJRIJXMMP-LJTMIZJLSA-N	Yes	NA	295.052	0
146480	H-Met-NH2			C5H12N2OS	CSCCC(C(=O)N)N	GSYTVXOARWSQSV-BYPYZUCNSA-N	No	-0.2	148.067	0
2734951	Aluminum phthalocyanine chloride			C32H16AlClN8	C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C6N4[Al](N7C(=NC2=N3)C8=CC=CC=C8C7=NC9=NC(=N6)C1=CC=CC=C19)Cl	LBGCRGLFTKVXDZ-UHFFFAOYSA-M	No	NA	574.1	0
129631190	phthalocyanine chloride			C32H17ClN8	C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5Cl)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94	RGDRXSZGHXAHOH-UHFFFAOYSA-N	No	7.4	548.126	0
3102	BENZOPHENONE	C06354	HMDB0032049	C13H10O	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2	RWCCWEUUXYIKHB-UHFFFAOYSA-N	No	3.4	182.073	0
123419	3-Nitro-1H-pyrazole			C3H3N3O2	C1=C(NN=C1)[N+](=O)[O-]	MZRUFMBFIKGOAL-UHFFFAOYSA-N	No	0.4	113.023	0
146141	19-Maed			C19H26O2S	CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34CS	KNNWZTLIWIMQIQ-BGJMDTOESA-N	No	2.5	318.165	0
16682804	Fentin acetate	C18728	HMDB0031789	C20H18O2Sn	CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	WDQNIWFZKXZFAY-UHFFFAOYSA-M	No	NA	410.033	0
135408763	2,4-Diamino-6-hydroxypyrimidine		HMDB0002128	C4H6N4O	C1=C(N=C(NC1=O)N)N	SWELIMKTDYHAOY-UHFFFAOYSA-N	No	-1.8	126.054	0
42923	NAFAZATROM			C16H16N2O2	CC1=NN(C(=O)C1)CCOC2=CC3=CC=CC=C3C=C2	ISBUYSPRIJRBKX-UHFFFAOYSA-N	No	2.7	268.121	0
5352426	7440-31-5			Sn	[Sn]	ATJFFYVFTNAWJD-UHFFFAOYSA-N	No	NA	119.902	0
129637492	zinc glucose			C6H12O5Zn	C([CH-]C(C(C([CH-]O)O)O)O)O.[Zn+2]	FQTDFWYCOYQRGY-GAJRHLONSA-N	Yes	NA	227.998	0
9853650	CIPROSTENE CALCIUM	D03522		C44H70CaO8	CCCCCC(C=CC1C2CC(=CCCCC(=O)[O-])CC2(CC1O)C)O.CCCCCC(C=CC1C2CC(=CCCCC(=O)[O-])CC2(CC1O)C)O.[Ca+2]	NJTMVDAFPIEZAJ-BMKVUGPNSA-L	Yes	NA	766.47	0
54392016	N-0918			C19H25NS	CCCN(CCC1=CC=CS1)C2CCC3=CC=CC=C3C2	VHHKRAPFTHDIQE-UHFFFAOYSA-N	No	5.2	299.171	0
13564364	SCHEMBL1682779			C20H27NOS	CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3OC	AXOQYAWBBDSEMG-UHFFFAOYSA-N	No	5.2	329.181	0
44355433	CHEMBL132261			C24H33NOS	CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3OC4CCCC4	ZLVAAOLZQMSQAG-UHFFFAOYSA-N	No	6.5	383.228	0
16064	3-Hydroxymyristic acid		"HMDB0061656;HMDB0094672"	C14H28O3	CCCCCCCCCCCC(CC(=O)O)O	ATRNZOYKSNPPBF-UHFFFAOYSA-N	No	4.7	244.204	0
5327348	Inhibitor 60			C27H20Cl2N4O10S	C1=CC(=C(C(=C1)Cl)C2=CN=C(O2)C(=O)C(CC(=O)O)NC(=O)C3=CN=C(C=C3)CNS(=O)(=O)C4=CC(=C(C=C4)O)C(=O)O)Cl	VANHQTOUHVZHHF-IBGZPJMESA-N	No	3	662.028	0
57028206	ammonia pyruvate			C3H5NO3	CC(=O)C(=O)ON	PMIWXMLVUYTUDM-UHFFFAOYSA-N	No	-0.7	103.027	0
15900	DODECYL BENZENESULFONATE			C18H30O3S	CCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1	YRIUSKIDOIARQF-UHFFFAOYSA-N	No	6.8	326.192	0
3388301	2,4-Dichlorophenoxyacetate			C8H5Cl2O3-	C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-]	OVSKIKFHRZPJSS-UHFFFAOYSA-M	No	3.5	218.962	-1
231	5,8,11,14-Eicosatetraenoic acid			C20H32O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O	YZXBAPSDXZZRGB-UHFFFAOYSA-N	No	6.3	304.24	0
18497	HYDROXYHEXAMIDE		HMDB0060610	C15H22N2O4S	CC(C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2)O	VQDAEOYLIBGCHE-UHFFFAOYSA-N	No	2.1	326.13	0
72376	Narciclasine	C08533		C14H13NO7	C1OC2=C(O1)C(=C3C(=C2)C4=CC(C(C(C4NC3=O)O)O)O)O	LZAZURSABQIKGB-AEKGRLRDSA-N	No	-1.2	307.069	0
50463	Diproteverine			C26H35NO4	CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC	APMMVXSVJLZZRR-UHFFFAOYSA-N	No	5.5	425.257	0
73680	Tiazofurin adenine dinucleotide			C19H25N7O14P2S	C1=C(N=C(S1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	INQLNSVYIFCUML-QZTLEVGFSA-N	No	-5.8	669.066	0
6842999	NIFURTIMOX	"C08002;D00833"		C10H13N3O5S	CC1CS(=O)(=O)CCN1N=CC2=CC=C(O2)[N+](=O)[O-]	ARFHIAQFJWUCFH-IZZDOVSWSA-N	No	1.3	287.058	0
159740	Aluminum perchlorate			AlCl3O12	[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Al+3]	ZRGUXTGDSGGHLR-UHFFFAOYSA-K	Yes	NA	323.827	0
54120	Stepronin	D07381	HMDB0015492	C10H11NO4S2	CC(C(=O)NCC(=O)O)SC(=O)C1=CC=CS1	JNYSEDHQJCOWQU-UHFFFAOYSA-N	No	1.7	273.013	0
456410	Dihydroartemisinin	D07362	HMDB0060593	C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-KXTPALSWSA-N	No	2.5	284.162	0
71519	Dimecolonium iodide			C14H30I2N2O2	CC1CCCC([N+]1(C)C)C(=O)OCC[N+](C)(C)C.[I-].[I-]	UZOHFHFMSPULPR-UHFFFAOYSA-L	Yes	NA	512.04	0
91441	Chloroquine sulfate	D07680		C18H28ClN3O4S	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OS(=O)(=O)O	OJPWHUOVKVKBQB-UHFFFAOYSA-N	Yes	NA	417.149	0
24646	Chlorine monoxide			Cl2O	O(Cl)Cl	RCJVRSBWZCNNQT-UHFFFAOYSA-N	No	1.6	85.933	0
69391	N-Allylmethylamine			C4H9N	CNCC=C	IOXXVNYDGIXMIP-UHFFFAOYSA-N	No	0.4	71.073	0
31279	Diallylamine			C6H11N	C=CCNCC=C	DYUWTXWIYMHBQS-UHFFFAOYSA-N	No	1.1	97.089	0
12314049	Penicillin K	C17403		C16H26N2O4S	CCCCCCCC(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O	XVASOOUVMJAZNJ-MBNYWOFBSA-N	No	3.5	342.161	0
175513	Chlorsuperlutin			C24H29ClO4	CC(=O)C1(C(=C)CC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C	MDTBKPVVPCIBIT-USYNNDFZSA-N	No	3.6	416.175	0
129627868	catechola			C21H22Cl3N3O4	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2.C1=CC=C(C(=C1)O)O	CWRMDLPJOFYJFV-UHFFFAOYSA-N	Yes	NA	485.068	0
439401	4-Methylene-L-glutamine	C01109		C6H10N2O3	C=C(CC(C(=O)O)N)C(=O)N	CEVQXWMPODOBRM-BYPYZUCNSA-N	No	-3.6	158.069	0
96407	7150-74-5		HMDB0029433	C6H9NO4	C=C(CC(C(=O)O)N)C(=O)O	RCCMXKJGURLWPB-UHFFFAOYSA-N	No	-2.9	159.053	0
92891	Albizziin	C08264		C4H9N3O3	C(C(C(=O)O)N)NC(=O)N	GZYFIMLSHBLMKF-REOHCLBHSA-N	No	-4.6	147.064	0
221491	Pigment yellow 1			C17H16N4O4	CC1=CC(=C(C=C1)N=NC(C(=O)C)C(=O)NC2=CC=CC=C2)[N+](=O)[O-]	MFYSUUPKMDJYPF-UHFFFAOYSA-N	No	3.7	340.117	0
104008	Dansylaziridine			C14H16N2O2S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CC3	LSKWDEYBJACPBB-UHFFFAOYSA-N	No	2.4	276.093	0
69298	Malonanilide			C15H14N2O2	C1=CC=C(C=C1)NC(=O)CC(=O)NC2=CC=CC=C2	YYAQOJILQOVUSK-UHFFFAOYSA-N	No	3.7	254.106	0
2764308	Strombine			C5H9NO4	CC(C(=O)O)NCC(=O)O	XYUPSBLFPTWJLC-UHFFFAOYSA-N	No	-2.9	147.053	0
3035985	Cupu(Im)2			C12H16CuN6+2	C1=CN=C(N1)C=NCCCCN=CC2=NC=CN2.[Cu+2]	LMERLXYHEUYQOO-UHFFFAOYSA-N	Yes	NA	307.073	2
14767452	H-Lys-Cys-Thr-Cys-Cys-Ala-OH			C22H41N7O8S3	CC(C(C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(C)C(=O)O)NC(=O)C(CS)NC(=O)C(CCCCN)N)O	YLMDZVLJMXJONY-DWTGPMEZSA-N	No	-5.4	627.218	0
15135972	alpha-Hydroxyetizolam			C17H15ClN4OS	CC1=NN=C2N1C3=C(C=C(S3)C(C)O)C(=NC2)C4=CC=CC=C4Cl	YRJXUAYHZCDGDO-UHFFFAOYSA-N	No	1.3	358.066	0
151244	alpha-Fluoro-beta-ureidopropionic acid	C16631	HMDB0060435	C4H7FN2O3	C(C(C(=O)O)F)NC(=O)N	FKTHAKABFGARQH-UHFFFAOYSA-N	No	-1.1	150.044	0
23663951	Taprostene sodium salt			C24H29NaO5	C1CCC(CC1)C(C=CC2C(CC3C2CC(=CC4=CC(=CC=C4)C(=O)[O-])O3)O)O.[Na+]	KPQVOJYDUCZQEQ-REHYUDDHSA-M	Yes	NA	420.191	0
22169126	pentadecanoate			C15H29O2-	CCCCCCCCCCCCCCC(=O)[O-]	WQEPLUUGTLDZJY-UHFFFAOYSA-M	No	6.5	241.217	-1
11754987	Gentamicin B			C19H38N4O10	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)N)O	RHRAMPXHWHSKQB-GGEUKFTFSA-N	No	-6.2	482.259	0
70807	MOPS			C7H15NO4S	C1COCCN1CCCS(=O)(=O)O	DVLFYONBTKHTER-UHFFFAOYSA-N	No	-3.1	209.072	0
6440567	E-10-Hydroxynortriptyline		HMDB0013889	C19H21NO	CNCCC=C1C2=CC=CC=C2CC(C3=CC=CC=C31)O	VAGXZGJKNUNLHK-LFIBNONCSA-N	No	3.4	279.162	0
62966	Lorazepam glucuronide		HMDB0041917	C21H18Cl2N2O8	C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OC4C(C(C(C(O4)C(=O)O)O)O)O)Cl	IWOJSSFCRQKNKN-IFBJMGMISA-N	No	1	496.044	0
129679280	amino-butylidene diphosphonate			C4H9NO5P2+2	C(CC1O[P+](=O)O[P+](=O)O1)CN	GFSKHACTRKOSOU-UHFFFAOYSA-N	No	-0.7	212.996	2
72682646	a-Fluoromethylhistidine			C7H10FN3O2	C1=C(NC(=N1)CF)CC(C(=O)O)N	KULOBNRHIVPCLW-UHFFFAOYSA-N	No	-3.1	187.076	0
78467	3,6-Dihydroxyphthalonitrile			C8H4N2O2	C1=CC(=C(C(=C1O)C#N)C#N)O	MPAIWVOBMLSHQA-UHFFFAOYSA-N	No	1.8	160.027	0
129663	Hesperetin 5-O-glucoside			C22H24O11	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O	QSLBWGKNSBMTJL-YMTXFHFDSA-N	No	0	464.132	0
173415	3,5-bis(trifluoromethyl)toluene			C9H6F6	CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	WGUXTQDCAZNJIF-UHFFFAOYSA-N	No	4.1	228.037	0
676166	6-mercaptopurine riboside	D01678	HMDB0060791	C10H12N4O4S	C1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O	NKGPJODWTZCHGF-KQYNXXCUSA-N	No	-0.6	284.058	0
136408368	thioinosine monophosphate			C10H13N4O7PS	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)S	SSROJUMVTRGVII-KQYNXXCUSA-N	No	-2	364.024	0
54607781	Biantrazole			C22H28ClN5O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC4=C3C2=NN4CCNCCO)NCCNCCO.Cl	GDNYMYIKZYXFET-UHFFFAOYSA-N	Yes	NA	461.183	0
3759	isocarboxazid	D02580	HMDB0015377	C12H13N3O2	CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2	XKFPYPQQHFEXRZ-UHFFFAOYSA-N	No	1.5	231.101	0
41744	Antibiotic AD 32		HMDB0014529	C34H36F3NO13	CCCCC(=O)OCC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O	ZOCKGBMQLCSHFP-ZQUOIQDWSA-N	No	4	723.214	0
13599653	34783-31-8			C16H14N2O7	CC1=NC(=C(C(=C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)O)CO	ARDQNVJJIRIJPD-UHFFFAOYSA-N	No	1.2	346.08	0
107666	n-methyl-n-nitro-nitrosoguanidine			C2H5N5O3	CN(C(=NN=O)N)[N+](=O)[O-]	UKIDUMMXBQMTKO-UHFFFAOYSA-N	No	-0.2	147.039	0
26951	IPRONIDAZOLE	D04608		C7H11N3O2	CC(C)C1=NC=C(N1C)[N+](=O)[O-]	NTAFJUSDNOSFFY-UHFFFAOYSA-N	No	1.1	169.085	0
6857534	Cholestane	C19661		C27H48	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	XIIAYQZJNBULGD-LDHZKLTISA-N	No	11.1	372.376	0
84744	Uridine, 3-(phenylmethyl)-			C16H18N2O6	C1=CC=C(C=C1)CN2C(=O)C=CN(C2=O)C3C(C(C(O3)CO)O)O	DBYRVSQCTWOQRS-NMFUWQPSSA-N	No	-0.3	334.116	0
10481172	Syndyphalin 33			C25H34N4O5S	CN(CCC1=CC=CC=C1)C(=O)CNC(=O)C(CCS(=O)C)NC(=O)C(CC2=CC=C(C=C2)O)N	WLERTHCRZKXZSG-WPZSLLOLSA-N	No	0.6	502.225	0
6440301	Riddelliine N-oxide			C18H23NO7	CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O	NPENPMDVCQGSSO-AHPXGCJSSA-N	No	-0.4	365.147	0
124876	UNII-1DCO35D4OR			C18H30N4O11	CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)COC(C(C=O)NC(=O)C)C(C(CO)O)O	NWMHDZMRVUOQGL-CZEIJOLGSA-N	No	-5	478.191	0
50259	Piroctone	D05504		C14H23NO2	CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O	OIQJEQLSYJSNDS-UHFFFAOYSA-N	No	3.1	237.173	0
50258	PIROCTONE OLAMINE	D05505		C16H30N2O3	CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O.C(CO)N	BTSZTGGZJQFALU-UHFFFAOYSA-N	Yes	NA	298.226	0
9564	Carbutamide	D02425		C11H17N3O3S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)N	VDTNNGKXZGSZIP-UHFFFAOYSA-N	No	1	271.099	0
53400358	metachlorophenylpiperazine			C10H13ClN2	C1CN(CC(N1)Cl)C2=CC=CC=C2	LKKWNBWRPDKMIB-UHFFFAOYSA-N	No	2.1	196.077	0
129671611	prednisolone phthalate			C29H30O9	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C5=C(C34C)OC(=O)C6=CC=CC=C6C(=O)O5)O	XOHBVKQPECVNLN-KKMMQGGGSA-N	No	2.4	522.189	0
11474	2-PYRIDINEMETHANOL			C6H7NO	C1=CC=NC(=C1)CO	SHNUBALDGXWUJI-UHFFFAOYSA-N	No	0.1	109.053	0
161968	Nitroglutethimide			C13H14N2O4	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)[N+](=O)[O-]	ZHPKYOHYUWTINN-UHFFFAOYSA-N	No	1.7	262.095	0
5488746	Delapril diacid	C21575		C24H28N2O5	CC(C(=O)N(CC(=O)O)C1CC2=CC=CC=C2C1)NC(CCC3=CC=CC=C3)C(=O)O	PHASTBJLWIZXKB-KKSFZXQISA-N	No	1	424.2	0
7771	2,4-DIMETHYLPHENOL	C14582		C8H10O	CC1=CC(=C(C=C1)O)C	KUFFULVDNCHOFZ-UHFFFAOYSA-N	No	2.3	122.073	0
97301414	100495-98-5			C12H17N3O9	CC1=NC=C(N1CCOC2C(C(C(C(O2)C(=O)O)O)O)O)[N+](=O)[O-]	KOVNZSSTXZPVCG-GOVZDWNOSA-N	No	-1.5	347.096	0
65663	Aloxistatin			C17H30N2O5	CCOC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)NCCC(C)C	SRVFFFJZQVENJC-IHRRRGAJSA-N	No	2.3	342.215	0
18571	(Diethylamino)acylanilide hydrochloride			C12H19ClN2O	CC[NH+](CC)CC(=O)NC1=CC=CC=C1.[Cl-]	WRAQJTRISQPVOQ-UHFFFAOYSA-N	Yes	NA	242.119	0
20448611	phosphorothiolate			HO3PS-2	OP(=S)([O-])[O-]	RYYWUUFWQRZTIU-UHFFFAOYSA-L	No	-0.5	111.938	-2
181095	europium(2+)			Eu+2	[Eu+2]	MGVUQZZTJGLWJV-UHFFFAOYSA-N	No	NA	152.921	2
95090	1,1-diphenylpropan-2-amine			C15H17N	CC(C(C1=CC=CC=C1)C2=CC=CC=C2)N	XNKICCFGYSXSAI-UHFFFAOYSA-N	No	2.7	211.136	0
9883222	Ecomustine			C10H18ClN3O6	COC1CC(C(C(O1)CO)O)NC(=O)N(CCCl)N=O	YQYBWJPESSJLTK-HXFLIBJXSA-N	No	0.9	311.088	0
170464	Acosamine			C6H13NO3	CC(C(C(CC=O)N)O)O	WPJRFCZKZXBUNI-ZLUOBGJFSA-N	No	-2.1	147.09	0
72194	2-Chloro-2',3'-dideoxyadenosine			C10H12ClN5O2	C1CC(OC1CO)N2C=NC3=C2N=C(N=C3N)Cl	FNLILOONPKMGST-NTSWFWBYSA-N	No	0.8	269.068	0
135421792	13368-14-4			C5H3ClN4O	C1=NC2=C(N1)C(=O)NC(=N2)Cl	WIEATFFSFYPBQD-UHFFFAOYSA-N	No	0.6	170	0
362	1,2-Dihydronaphthalene-1,2-diol	C06205	HMDB0060335	C10H10O2	C1=CC=C2C(C(C=CC2=C1)O)O	QPUHWUSUBHNZCG-UHFFFAOYSA-N	No	0.8	162.068	0
11910	8-METHYLQUINOLINE			C10H9N	CC1=CC=CC2=C1N=CC=C2	JRLTTZUODKEYDH-UHFFFAOYSA-N	No	2.6	143.073	0
456854	A 121			C18H30O5	CC(C(C(C(=O)CC1(C=COC1(C)C(C)(C)C=C)C)O)OC)O	BSIAHHIPMGVHJM-UHFFFAOYSA-N	No	2.1	326.209	0
5497	Nikethamide	D07408		C10H14N2O	CCN(CC)C(=O)C1=CN=CC=C1	NCYVXEGFNDZQCU-UHFFFAOYSA-N	No	0.3	178.111	0
57459335	Leptomycin B			C33H48O6	CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C	YACHGFWEQXFSBS-RJXCBBHPSA-N	No	7.9	540.345	0
435143	Leptomycin B			C33H48O6	CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C	YACHGFWEQXFSBS-UHFFFAOYSA-N	No	7.9	540.345	0
50942	DOXOFYLLINE	D03898		C11H14N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3	HWXIGFIVGWUZAO-UHFFFAOYSA-N	No	-0.9	266.102	0
101989	Androstenol		HMDB0005935	C19H30O	CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C	KRVXMNNRSSQZJP-PHFHYRSDSA-N	No	5.3	274.23	0
2572	Spermidic acid		HMDB0002201	C7H13NO4	C(CC(=O)O)CNCCC(=O)O	SRGQUICKDUQCKO-UHFFFAOYSA-N	No	-3.1	175.084	0
168044	Anthraniloyllycoctonine			C32H46N2O8	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N	NNDHDYDFEDRMGH-NZWBZCBHSA-N	No	1.5	586.325	0
7540	TRIPHENYL PHOSPHITE			C18H15O3P	C1=CC=C(C=C1)OP(OC2=CC=CC=C2)OC3=CC=CC=C3	HVLLSGMXQDNUAL-UHFFFAOYSA-N	No	5.5	310.076	0
13282	DIPHENYL PHOSPHATE			C12H11O4P	C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2	ASMQGLCHMVWBQR-UHFFFAOYSA-N	No	1.4	250.039	0
1274030	2-Thiohydantoin			C3H4N2OS	C1C(=O)NC(=S)N1	UGWULZWUXSCWPX-UHFFFAOYSA-N	No	-1.1	116.004	0
151267	N-Acetylcyanamide			C3H4N2O	CC(=O)NC#N	BNZBMEIFAOYZEA-UHFFFAOYSA-N	No	-0.4	84.032	0
23689355	Sodium chloride phosphate			ClH3NaO4P	OP(=O)(O)O.[Na+].[Cl-]	IBUIVNCCBFLEJL-UHFFFAOYSA-M	Yes	NA	155.936	0
14717795	Physalaemin			C58H84N14O16S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C4CCC(=O)N4	SHSUJLMLURFKID-YFUSJSQUSA-N	No	-4.2	1264.591	0
71401	guanfacine hydrochloride	D00606		C9H10Cl3N3O	C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl.Cl	DGFYECXYGUIODH-UHFFFAOYSA-N	Yes	NA	280.989	0
92425	Flumioxazin	C11035	HMDB0034854	C19H15FN2O4	C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F	FOUWCSDKDDHKQP-UHFFFAOYSA-N	No	1.8	354.102	0
54676866	Ascorbyl 6-stearate		HMDB0038242	C24H42O7	CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O	LITUBCVUXPBCGA-UHFFFAOYSA-N	No	7.3	442.293	0
18617	DIBROMOACETONITRILE	C19396		C2HBr2N	C(#N)C(Br)Br	NDSBDLSWTGLNQA-UHFFFAOYSA-N	No	1.7	198.846	0
33925	Eterobarb	D04077		C16H20N2O5	CCC1(C(=O)N(C(=O)N(C1=O)COC)COC)C2=CC=CC=C2	DACOQFZGGLCXMA-UHFFFAOYSA-N	No	1.5	320.137	0
2717	chlormezanone	D00268	HMDB0015309	C11H12ClNO3S	CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl	WEQAYVWKMWHEJO-UHFFFAOYSA-N	No	1.1	273.023	0
9142	PERYLENE	C19497		C20H12	C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2	CSHWQDPOILHKBI-UHFFFAOYSA-N	No	5.8	252.094	0
5281621	Gossypin	C10051		C21H20O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	SJRXVLUZMMDCNG-KKPQBLLMSA-N	No	0	480.09	0
3036919	Fluphenazine sulfoxide			C22H26F3N3O2S	C1CN(CCN1CCCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)C(F)(F)F)CCO	UFPPOFUTIWYLNR-WJOKGBTCSA-N	No	3.1	453.17	0
99088	Ester benzilique de pseudo-tropine			C22H25NO3	CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	XXVZGWNHSCGMCT-UHFFFAOYSA-N	No	3.9	351.183	0
24884471	Nicotinamide adenine dinucleotide phosphate reduced			C21H27N7O17P3-3	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)[O-])O)O)O	ACFIXJIJDZMPPO-NNYOXOHSSA-K	No	-7.1	742.068	-3
72007	Carbetimer			C24H37N5O8	CC(C1C(C(=O)NC1=O)CCC(C(CCC(CC(=O)[O-])C(=O)N)C(=O)[O-])C(=O)N)C2=CC=CC=C2.[NH4+].[NH4+]	KPRFMAZESAKTEJ-UHFFFAOYSA-N	Yes	NA	523.264	0
43244	60268-85-1			C20H14O3	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2	DQEPMTIXHXSFOR-WBYGSUFKSA-N	No	2.9	302.094	0
71330	Irtemazole	D04617		C18H16N4	CC1=NC2=C(N1)C=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4	DCGOMTSIZLGUOK-UHFFFAOYSA-N	No	3.3	288.137	0
9974249	NMNH	C21113		C11H17N2O8P	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)O)O)O	XQHMUSRSLNRVGA-TURQNECASA-N	No	-3.2	336.072	0
219662	Heptose			C7H14O7	C(C(C(C(C(C(C=O)O)O)O)O)O)O	YPZMPEPLWKRVLD-UHFFFAOYSA-N	No	-3.6	210.074	0
44146439	n-acetyl-s-(2-hydroxypropyl)cysteine			C8H15NO4S	CC(CSCC(C(=O)O)NC(=O)C)O	FGOZBZPHEMIBIQ-MSZQBOFLSA-N	No	-0.4	221.072	0
6452019	N-Acetyl-S-(2-oxopropyl)-L-cysteine			C8H13NO4S	CC(=O)CSCC(C(=O)O)NC(=O)C	JFQPXTZHEPZZHC-ZETCQYMHSA-N	No	-0.4	219.057	0
184466	n-acetyl-s-(1-carboxyethyl)-l-cysteine			C8H13NO5S	CC(C(=O)O)SCC(C(=O)O)NC(=O)C	VLDCQTOKPONYEZ-RZKHNPSRSA-N	No	-0.2	235.051	0
1502069	(S)-Piperazine-2-carboxylic acid	C19783		C5H10N2O2	C1CNC(CN1)C(=O)O	JSSXHAMIXJGYCS-BYPYZUCNSA-N	No	-3.5	130.074	0
16129721	Tachyplesin I			C99H151N35O19S4	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCCN)N)CC7=CC=CC=C7)CCCNC(=N)N)C(C)C	ZJQFYZCNRTZAIM-PMXBASNASA-N	No	-2.7	2263.084	0
3886	lappaconitine			C32H44N2O8	CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C	NWBWCXBPKTTZNQ-UHFFFAOYSA-N	No	1.6	584.31	0
137241403	tetracycline oxytetracycline			C44H52N4O19	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.O.O	BROBSGRFWOQQTO-NZCUFVKPSA-N	Yes	NA	940.323	0
24243	TRISODIUM PHOSPHATE	D09000		Na3O4P	[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+]	RYFMWSXOAZQYPI-UHFFFAOYSA-K	Yes	NA	163.923	0
20844	DSAL		HMDB0012490	C10H11NO2	CC1=NCCC2=CC(=C(C=C12)O)O	DWHSGRLKLUGKOU-UHFFFAOYSA-N	No	0.9	177.079	0
27919	N'-Nitrosonornicotine	C16452	HMDB0041940	C9H11N3O	C1CC(N(C1)N=O)C2=CN=CC=C2	XKABJYQDMJTNGQ-UHFFFAOYSA-N	No	1.1	177.09	0
216281	1-(4-methoxyphenyl)-2-(methylamino)propan-1-one			C11H15NO2	CC(C(=O)C1=CC=C(C=C1)OC)NC	MQUIHBQDYYAEMH-UHFFFAOYSA-N	No	1.6	193.11	0
124173	102650-30-6			C22H28N4O10S	C1=CC(=CC=C1CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N=C=S	VAOYPHGXHKUTHC-KRWDZBQOSA-N	No	-5.1	540.153	0
95148	1-Lauroyl-2-pyrrolidinone			C16H29NO2	CCCCCCCCCCCC(=O)N1CCCC1=O	SRQZUAPSTKOCBW-UHFFFAOYSA-N	No	5	267.22	0
62459	1-dodecylpyrrolidin-2-one			C16H31NO	CCCCCCCCCCCCN1CCCC1=O	NJPQAIBZIHNJDO-UHFFFAOYSA-N	No	5.4	253.241	0
23687812	Sodium 2-chlorophenolate			C6H4ClNaO	C1=CC=C(C(=C1)[O-])Cl.[Na+]	GQFIWFPBDXSASA-UHFFFAOYSA-M	Yes	NA	149.985	0
21013	2,3,4,5-TETRACHLOROPHENOL			C6H2Cl4O	C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O	RULKYXXCCZZKDZ-UHFFFAOYSA-N	No	4.2	231.883	0
7245	2-CHLOROPHENOL	C14219		C6H5ClO	C1=CC=C(C(=C1)O)Cl	ISPYQTSUDJAMAB-UHFFFAOYSA-N	No	2.1	128.003	0
70775	4-Allylpyrocatechol		HMDB0135239	C9H10O2	C=CCC1=CC(=C(C=C1)O)O	FHEHIXJLCWUPCZ-UHFFFAOYSA-N	No	0.8	150.068	0
334527	Disuccinimidyl tartrate			C12H12N2O10	C1CC(=O)N(C1=O)OC(=O)C(C(C(=O)ON2C(=O)CCC2=O)O)O	NXVYSVARUKNFNF-UHFFFAOYSA-N	No	-3	344.049	0
2723939	25952-53-8			C8H18ClN3	CCN=C=NCCCN(C)C.Cl	FPQQSJJWHUJYPU-UHFFFAOYSA-N	Yes	NA	191.119	0
129721444	pyridylglutarimide			C10H10N2O2	C1CC(=O)NC(=O)C1C2=CC=CC=N2	SHHDFKPIDQTXOD-UHFFFAOYSA-N	No	0	190.074	0
123131980	Cytoline			C50H57N5O10	CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O.CC12C(C=CC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O.C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3	GKWTZACONBQTNK-IVIZKJKWSA-N	Yes	NA	887.411	0
92471	1,4-dioxonaphthalene-2-sulfonic acid			C10H6O5S	C1=CC=C2C(=C1)C(=O)C=C(C2=O)S(=O)(=O)O	IAGVANYWTGRDOU-UHFFFAOYSA-N	No	1.3	237.994	0
127269	Mcn-5691			C30H35NO3	CC(CCC1=C(C=CC(=C1)OC)C#CC2=CC=CC=C2)N(C)CCC3=CC(=C(C=C3)OC)OC	HQDXNTRZJRNPLD-UHFFFAOYSA-N	No	6.9	457.262	0
3054741	Ketazocine			C18H23NO2	CC1C2C(=O)C3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O	HQBZLVPZOGIAIQ-SDDDUWNISA-N	No	3.5	285.173	0
10197650	Diethylamine hydrochloride			C4H12ClN	CCNCC.Cl	HDITUCONWLWUJR-UHFFFAOYSA-N	Yes	NA	109.066	0
220225	Phosphonitrilic chloride trimer			Cl6N3P3	N1=P(N=P(N=P1(Cl)Cl)(Cl)Cl)(Cl)Cl	UBIJTWDKTYCPMQ-UHFFFAOYSA-N	No	5.3	346.741	0
100814	523-67-1			C25H21N3O3	CC1=CC(=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=CC=CC=C4O)C	JSSROCUNTZVPCI-UHFFFAOYSA-N	No	6.4	411.158	0
125004	1D-myo-inositol 4,5-bisphosphate	C04064	HMDB0062191	C6H14O12P2	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O	MCKAJXMRULSUKI-UZAAGFTCSA-N	No	-5.9	339.996	0
91743	Haloxyfop-etotyl			C19H19ClF3NO5	CCOCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	MIJLZGZLQLAQCM-UHFFFAOYSA-N	No	4.7	433.09	0
122020	ICI 192,605			C22H23ClO5	C1C(C(OC(O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)CC=CCCC(=O)O	WHUIENZXNGAHQI-ITEAAPOESA-N	No	4.1	402.123	0
65768	Nicotredole			C16H15N3O	C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CN=CC=C3	ZDAZUJBASMCUAK-UHFFFAOYSA-N	No	2.4	265.122	0
124606	Hattalin			C18H22O2	C1=CC=C(C=C1)CC(CO)C(CC2=CC=CC=C2)CO	OWUUJFPCWLFCIT-UHFFFAOYSA-N	No	3.3	270.162	0
10129889	Lithium nitrate			LiNO3	[Li+].[N+](=O)([O-])[O-]	IIPYXGDZVMZOAP-UHFFFAOYSA-N	Yes	NA	69.004	0
65895	Arpromidine			C21H25FN6	C1=CC=NC(=C1)C(CCNC(=NCCCC2=CN=CN2)N)C3=CC=C(C=C3)F	KZZIVOLMJPSDEP-UHFFFAOYSA-N	No	2.4	380.212	0
3081063	BU-E-75			C21H24F2N6	C1=CC=NC(=C1)C(CCNC(=NCCCC2=CN=CN2)N)C3=CC(=C(C=C3)F)F	ZHUPJEZTXBUHGR-UHFFFAOYSA-N	No	2.5	398.203	0
3081064	BU-E-76			C21H24F2N6	C1=CC=NC(=C1)C(CCNC(=NCCCC2=CN=CN2)N)C3=CC(=CC(=C3)F)F	AWNVXDSGXRUHRY-UHFFFAOYSA-N	No	2.5	398.203	0
36283	Rimiterol			C12H17NO3	C1CCNC(C1)C(C2=CC(=C(C=C2)O)O)O	IYMMESGOJVNCKV-SKDRFNHKSA-N	No	0.8	223.121	0
50265	Carbisocaine			C21H37ClN2O3	CCCCCCCOC1=CC=CC=C1NC(=O)OC(C)C[NH+](CC)CC.[Cl-]	JBWMXRJDMMPGCX-UHFFFAOYSA-N	Yes	NA	400.249	0
12028	Trimecaine	D08640		C15H24N2O	CCN(CC)CC(=O)NC1=C(C=C(C=C1C)C)C	GOZBHBFUQHMKQB-UHFFFAOYSA-N	No	2.6	248.189	0
19738	Corphos			C21H31O8P	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)(O)O)O)C)O	BGSOJVFOEQLVMH-OXPLYMOZSA-N	No	0	442.176	0
93499	Cor 32-24			C14H20N4O	C1CN(CCN1CC2CN=C(O2)N)C3=CC=CC=C3	XSZLHACSCSAKOF-UHFFFAOYSA-N	No	0.9	260.164	0
238663	24665-93-8			C3H6N2O	C1COC(=N1)N	YAXGBZDYGZBRBQ-UHFFFAOYSA-N	No	-0.8	86.048	0
10385385	Lansoprazole Sulfone		HMDB0014009	C16H14F3N3O3S	CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F	TVMJMCGRSSSSDJ-UHFFFAOYSA-N	No	3	385.071	0
1094080	103577-40-8			C16H14F3N3OS	CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCC(F)(F)F	CCHLMSUZHFPSFC-UHFFFAOYSA-N	No	4.2	353.081	0
10341921	IDAVERINE			C24H39N3O3	CCN(CCCC(=O)N1CCC(CC1)C(=O)N(C)C)C(C)CC2=CC=C(C=C2)OC	FUWZBLSXACKFQX-IBGZPJMESA-N	No	2.7	417.299	0
129238	N-Desmethylidaverine			C23H37N3O3	CCN(CCCC(=O)N1CCC(CC1)C(=O)NC)C(C)CC2=CC=C(C=C2)OC	LOIFKXRQHYPFMC-UHFFFAOYSA-N	No	2.5	403.283	0
54909	CICLETANINE HYDROCHLORIDE	D07697		C14H13Cl2NO2	CC1=NC=C2C(OCC2=C1O)C3=CC=C(C=C3)Cl.Cl	QLMBAIRFQQLJJX-UHFFFAOYSA-N	Yes	NA	297.032	0
73340	sitamaquine dihydrochloride			C21H35Cl2N3O	CCN(CC)CCCCCCNC1=CC(=CC2=C(C=CN=C12)C)OC.Cl.Cl	AFMFKGVIHLNIEO-UHFFFAOYSA-N	Yes	NA	415.216	0
114713	UNII-O73WZV6DIP			C20H18ClNO7	CC1C(C2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl)O	BCZIFDALJWPHTK-YYFNMXAFSA-N	No	3.6	419.077	0
6356	BORON TRIFLUORIDE			BF3	B(F)(F)F	WTEOIRVLGSZEPR-UHFFFAOYSA-N	No	NA	68.005	0
128509	Estriol 3,17-dihexanoate			C30H44O5	CCCCCC(=O)OC1C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CCCCC)C)O	ZOVABFBGAYSQTL-AECPDVIXSA-N	No	7	484.319	0
17110	Dodine	C18723		C15H33N3O2	CCCCCCCCCCCCN=C(N)N.CC(=O)O	YIKWKLYQRFRGPM-UHFFFAOYSA-N	Yes	NA	287.257	0
44135802	Cl2Cu.3CuH2O2			Cl2Cu4H12O6	O.O.O.O.O.O.Cl[Cu]Cl.[Cu].[Cu].[Cu]	XOURRDOLCCVZAF-UHFFFAOYSA-L	Yes	NA	431.718	0
21307	CARBOXIN	C11255		C12H13NO2S	CC1=C(SCCO1)C(=O)NC2=CC=CC=C2	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	No	2.1	235.067	0
91758682	Norethisterone acetate oxime			C22H29NO3	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=NO)CCC34)C)C#C	SCTDPGXGNWEFNF-LQRGBYOBSA-N	No	3.8	355.215	0
9050	Substance S			C21H30O4	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C	WHBHBVVOGNECLV-VLAJLFEZSA-N	No	2.5	346.214	0
129690324	zinc deuteroporphyrin			C20H13N4Zn-	C1=CC2=CC3=NC(=CC4=NC(=CC5=CC=C(N5)C=C1N2)C=C4)C=[C-]3.[Zn]	ZVTDDWBEHZUWNN-UHFFFAOYSA-N	Yes	NA	373.043	-1
135402006	2800-34-2			C20H23N7O7	C1C(NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	AUFGTPPARQZWDO-UHFFFAOYSA-N	No	-1.2	473.166	0
6453103	TRH tartrate			C20H28N6O10	C1CC(N(C1)C(=O)C(CC2C=NC=N2)NC(=O)C3CCC(=O)N3)C(=O)N.C(C(C(=O)O)O)(C(=O)O)O	HCAUCRWBBXHQRB-WNKIVWRLSA-N	Yes	NA	512.187	0
78458	phthalanillic acid			C14H11NO3	C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2C(=O)O	DSUPUOGOCIFZBG-UHFFFAOYSA-N	No	2.6	241.074	0
10707	1,2-Dinitrobenzene	C14702		C6H4N2O4	C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]	IZUKQUVSCNEFMJ-UHFFFAOYSA-N	No	1.7	168.017	0
65240	Tris(2,2'-bipyridyl)ruthenium(II)			C30H24N6Ru+2	C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Ru+2]	HNVRWFFXWFXICS-UHFFFAOYSA-N	Yes	NA	570.111	2
68185	Diethylmalonic acid			C7H12O4	CCC(CC)(C(=O)O)C(=O)O	LTMRRSWNXVJMBA-UHFFFAOYSA-N	No	1.1	160.074	0
129670077	uric acid bicarbonate			C6H4N4O6	C12=C(NC(=O)N1)NC(=O)N(C2=O)OC(=O)O	CLZRAKUOTOEUIF-UHFFFAOYSA-N	No	-0.4	228.013	0
25079055	Relaxin C-peptide			C75H118N20O24	CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C4CCCN4C(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)N	FMBRUIMCNPUJGL-CQMASTGVSA-N	No	-7.3	1682.863	0
129628370	oxacephem			C5H5NO2S	C1C2N(C1=O)C=COS2	QXNSHVVNEOAAOF-RXMQYKEDSA-N	No	-0.1	143.004	0
2723772	5-Mercapto-1-methyltetrazole			C2H4N4S	CN1C(=S)N=NN1	XOHZHMUQBFJTNH-UHFFFAOYSA-N	No	1.3	116.016	0
42722	ELLIPTINIUM ACETATE			C20H20N2O3	CC1=C2C(=C(C3=C1C=C[N+](=C3)C)C)C4=C(N2)C=CC(=C4)O.CC(=O)[O-]	BOMZMNZEXMAQQW-UHFFFAOYSA-N	Yes	NA	336.147	0
5458841	NSC359449			C25H31N3O2	CCN(CC)CC[N+]1=CC2=C(C=C1)C(=C3C(=C2C)C4=CC=CC=C4N3)C.CC(=O)[O-]	AYAVXPINCQECJI-UHFFFAOYSA-N	Yes	NA	405.242	0
5282169	midecamycin	D01339		C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	DMUAPQTXSSNEDD-QALJCMCCSA-N	No	2.6	813.451	0
95014	4-Aminophthalhydrazide			C8H7N3O2	C1=CC2=C(C=C1N)C(=O)NNC2=O	HUDPLKWXRLNSPC-UHFFFAOYSA-N	No	-0.2	177.054	0
439326	DI(N-ACETYL-D-GLUCOSAMINE)			C16H28N2O11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O	CDOJPCSDOXYJJF-KSKNGZLJSA-N	No	-4.7	424.169	0
5283129	71548-19-1			C20H32O4	CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	VNYSSYRCGWBHLG-CTOJTRLNSA-N	No	4.1	336.23	0
86007988	dihydroxyeicosatetraenoic acid			C20H32O4	CCCCCCCCCCCC=CC=CC=CC(=C(C(=O)O)O)O	JQTSFVHRPKVILF-UHFFFAOYSA-N	No	7.7	336.23	0
5311067	desoximetasone	D03697	HMDB0014687	C22H29FO4	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C	VWVSBHGCDBMOOT-IIEHVVJPSA-N	No	2.3	376.205	0
4839	piperidolate	D08382		C21H25NO2	CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	KTHVBAZBLKXIHZ-UHFFFAOYSA-N	No	4.4	323.189	0
616765	Paclobutrazol			C15H20ClN3O	CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O	RMOGWMIKYWRTKW-UHFFFAOYSA-N	No	3.2	293.129	0
3900	AC1L1GYN			C21H23N3O7S	CC1=C(OC(=O)O1)COC(=O)C2C(SC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)N)(C)C	ZKUKMWMSYCIYRD-UHFFFAOYSA-N	No	1.7	461.126	0
3025067	Eltoprazine hydrochloride			C12H17ClN2O2	C1CN(CCN1)C2=C3C(=CC=C2)OCCO3.Cl	JFSOSUNPIXJCIX-UHFFFAOYSA-N	Yes	NA	256.098	0
125883	Ftc-092			C17H17F3N2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)OCC3=CC=CC=C3	REIREIWZLGFJBI-BFHYXJOUSA-N	No	1	386.109	0
61440	10025-99-7			Cl4K2Pt	Cl[Pt-2](Cl)(Cl)Cl.[K+].[K+]	RVRDLMCWUILSAH-UHFFFAOYSA-J	Yes	NA	414.765	0
119233	Chloroplatinite			Cl4Pt-2	[Cl-].[Cl-].[Cl-].[Cl-].[Pt+2]	SVZRVTAEYVVVPM-UHFFFAOYSA-J	Yes	NA	336.837	-2
246598	O,P'-DDE	C14133		C14H8Cl4	C1=CC=C(C(=C1)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	ZDYJWDIWLRZXDB-UHFFFAOYSA-N	No	7	317.935	0
64981	Arctigenin	C10545	HMDB0030087	C21H24O6	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC	NQWVSMVXKMHKTF-JKSUJKDBSA-N	No	3.6	372.157	0
6917819	Tubulazole			C23H23Cl2N3O4S	CCOC(=O)NC1=CC=C(C=C1)SCC2COC(O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl	OGPIBXIQNMQSPY-FDDCHVKYSA-N	No	5.4	507.079	0
5311413	RIOPROSTIL	D05732		C21H38O4	CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCCO)O)O	SPOAFZKFCYREMW-FWYLUGOYSA-N	No	3.5	354.277	0
77002	Dibenzyl carbonate			C15H14O3	C1=CC=C(C=C1)COC(=O)OCC2=CC=CC=C2	PIZLBWGMERQCOC-UHFFFAOYSA-N	No	3.5	242.094	0
133712	3,6-Bis(2-piperidinoethoxy)acridine			C27H35N3O2	C1CCN(CC1)CCOC2=CC3=C(C=C2)C=C4C=CC(=CC4=N3)OCCN5CCCCC5	QKPASNYRBWHSBK-UHFFFAOYSA-N	No	5.2	433.273	0
452975	Tomatine			C50H83NO21	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1	REJLGAUYTKNVJM-AZBBVAELSA-N	No	-0.7	1033.546	0
68897980	tryptophan 5-hydroxytryptophan			C22H24N4O5	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N	FAOWDORLSUYFGA-UHFFFAOYSA-N	Yes	NA	424.175	0
54679076	ascorbate			C6H7O6-	C(C(C1C(=C(C(=O)O1)[O-])O)O)O	CIWBSHSKHKDKBQ-JLAZNSOCSA-M	No	-1	175.024	-1
197959	N-Propionylprocainamide			C16H25N3O2	CCC(=O)NC1=CC=C(C=C1)C(=O)NCCN(CC)CC	CTHPVGZIOICAFO-UHFFFAOYSA-N	No	1.2	291.195	0
12541	THIOMETON	C18665		C6H15O2PS3	CCSCCSP(=S)(OC)OC	OPASCBHCTNRLRM-UHFFFAOYSA-N	No	2.7	245.997	0
27960	2,4',5-TRICHLOROBIPHENYL			C12H7Cl3	C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl	VAHKBZSAUKPEOV-UHFFFAOYSA-N	No	5.8	255.961	0
101311662	Chuin			C22H18O7	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC(=O)C(=O)C4=CC=C(C=C4)O	RNTJDJDUXWVMJY-UHFFFAOYSA-N	No	3.7	394.105	0
31729	DU-21220			C17H21NO3	CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	IOVGROKTTNBUGK-UHFFFAOYSA-N	No	2.3	287.152	0
4088	metenolone acetate			C22H32O3	CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4OC(=O)C)C)C	PGAUJQOPTMSERF-UHFFFAOYSA-N	No	4.4	344.235	0
5287515	RU85493			C32H36N3O9P	CC(=O)NC(CC1=CC(=C(C=C1)OCC(=O)O)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4	MWEWSHNGVWABKG-SVBPBHIXSA-N	No	2	637.219	0
60547	GEVOTROLINE			C19H20FN3	C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC4=CN=CC=C4	RZXHTPCHKSYGIB-UHFFFAOYSA-N	No	3.3	309.164	0
57447477	indole-hcl			C8H8ClN	C1=CC=C2C(=C1)C=CN2.Cl	RJTZUHVCZIGJMB-UHFFFAOYSA-N	Yes	NA	153.035	0
132852	Bucromarone	D03171		C29H37NO4	CCCCN(CCCC)CCCOC1=C(C=C(C=C1C)C(=O)C2=CC(=O)C3=CC=CC=C3O2)C	DYGLNTZLBQBOPT-UHFFFAOYSA-N	No	6.7	463.272	0
4990817	merbarone			C11H9N3O3S	C1=CC=C(C=C1)NC(=O)C2C(=O)NC(=S)NC2=O	JARCFMKMOFFIGZ-UHFFFAOYSA-N	No	0.1	263.036	0
101650217	4'-Hydroxymerbarone			C11H9N3O4S	C1=CC(=CC=C1NC(=O)C2C(=O)NC(=S)NC2=O)O	HEWLVUBSCOIIPV-UHFFFAOYSA-N	No	-0.2	279.031	0
92214	1-Methyl-1,2,3,4-tetrahydroisoquinoline			C10H13N	CC1C2=CC=CC=C2CCN1	QPILYVQSKNWRDD-UHFFFAOYSA-N	No	1.7	147.105	0
231502	1-Methyl-3,4-dihydroisoquinoline			C10H11N	CC1=NCCC2=CC=CC=C12	JZZLDIIDMFCOGF-UHFFFAOYSA-N	No	1.6	145.089	0
77797	Sulfluramid	C18766		C10H6F17NO2S	CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	CCEKAJIANROZEO-UHFFFAOYSA-N	No	5.6	526.985	0
18399249	DCM chloroform			C2H3Cl5	C(Cl)Cl.C(Cl)(Cl)Cl	RCTFHBWTYQOVGJ-UHFFFAOYSA-N	Yes	NA	203.865	0
130229	UNII-9V748P0A7T			C17H17F2N3O3	CC1(CN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)F)N	FEMZVDSBIXDODB-UHFFFAOYSA-N	No	-1.2	349.124	0
169211	30897-75-7			C11H16O	CC1(C2CC=C(C1C2)CC=O)C	BLKPFVWYBFDTPX-UHFFFAOYSA-N	No	1.9	164.12	0
3032553	Ammoniated mercury			ClH2HgN	[NH2-].[Cl-].[Hg+2]	WRWRKDRWMURIBI-UHFFFAOYSA-M	Yes	NA	252.958	0
23663624	1561-92-8	C20360		C4H7NaO3S	CC(=C)CS(=O)(=O)[O-].[Na+]	SZHIIIPPJJXYRY-UHFFFAOYSA-M	Yes	NA	158.001	0
65942	Saviprazole			C15H10F7N3O2S2	C1=CN=C(C=C1OCC(C(C(F)(F)F)(F)F)(F)F)CS(=O)C2=NC3=CSC=C3N2	ARFGGIRJBPTBPP-UHFFFAOYSA-N	No	3.6	461.01	0
11829426	1h-thieno[2,3-d]imidazole			C5H4N2S	C1=CSC2=C1NC=N2	JCZAVVUIFWZMQI-UHFFFAOYSA-N	No	1.5	124.01	0
68687	Desglugastrin			C49H61N9O13	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C)NC(=O)CCCC(=O)O	BRUVESZIOCJLDB-GJPUTSFASA-N	No	1.5	983.439	0
14342	DIPHENYLTIN DICHLORIDE			C12H10Cl2Sn	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(Cl)Cl	ISXUHJXWYNONDI-UHFFFAOYSA-L	No	NA	343.918	0
12918206	41301-27-3			C9H10O2	CC1=C(C(=O)CC1O)CC#C	ISFGTDAAYLSOFY-UHFFFAOYSA-N	No	-0.1	150.068	0
5419	tetrahydrozoline	"C07912;D08578"		C13H16N2	C1CC(C2=CC=CC=C2C1)C3=NCCN3	BYJAVTDNIXVSPW-UHFFFAOYSA-N	No	1.8	200.131	0
53962907	fluoro-L-dopa			C9H10FNO4	C1=CC(=C(C=C1CC(C(=O)O)NF)O)O	JMDCRDOIPYCSCH-LURJTMIESA-N	No	-2.2	215.059	0
127607	Griseolic acid			C14H13N5O8	C1=C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OC1(C(C(=O)O)O)C(=O)O	IAPZXUKYTCQQFE-UHFFFAOYSA-N	No	-2.7	379.076	0
195398	GA Pom ester			C20H23N5O10	CC(C)(C)C(=O)OCOC(=O)C(C1(C=C2C(O1)C(C(O2)N3C=NC4=C3N=CN=C4N)O)C(=O)O)O	ZGMPXNIZYNPUMN-UHFFFAOYSA-N	No	-1	493.144	0
187238	125I-CYP			C16H20IN3O2	CC(C)(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O	JBLUMBNIBNHRSO-UHFFFAOYSA-N	No	2.7	413.06	0
5076631	Mega-10			C17H35NO6	CCCCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O	UMWKZHPREXJQGR-UHFFFAOYSA-N	No	0.6	349.246	0
135532295	alpha-(4-Pyridyl-1-oxide)-N-tert-butylnitrone			C10H14N2O2	CC(C)(C)[N+](=CC1=CC=[N+](C=C1)[O-])[O-]	RNRMWTCECDHNQU-WQLSENKSSA-N	No	-0.2	194.106	0
101185368	Methylglutaryl-CoA			C27H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)OC)O	ABFVOQUVIKYANW-BIEWRJSYSA-N	No	-5.5	895.163	0
21225887	epoxy methacrylate			C8H10O5	CC(=C)C(=O)OOOC(=O)C(=C)C	POYODSZSSBWJPD-UHFFFAOYSA-N	No	2.2	186.053	0
7022	90-51-7			C10H9NO4S	C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)N	HBZVNWNSRNTWPS-UHFFFAOYSA-N	No	-0.9	239.025	0
125309	Cyrtominetin			C17H16O6	CC1=C(C2=C(C(=C1O)C)OC(CC2=O)C3=CC(=C(C=C3)O)O)O	AESMRHCYHARBLU-UHFFFAOYSA-N	No	2.8	316.095	0
134825240	Ala-Pro-Ser-Pro-Ile-Ile-Lys-Phe-Pro-Gly-Asp-Val-Ala-Pro-Lys-Thr			C77H124N18O21	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)NC(=O)C4CCCN4C(=O)C(CO)NC(=O)C5CCCN5C(=O)C(C)N	ZWEDEQTUMWKXON-VZUXPLSPSA-N	No	-6.1	1636.919	0
134825241	Tyr-Asn-Phe-Phe-Pro-Arg-Lys-Pro-Lys-Trp-Asp-Lys-Asn-Gln-Ile			C95H137N25O22	CCC(C)C(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)N	UDSASBYPOIHCDC-WFAWWJICSA-N	No	-7.7	1981.04	0
131332	N-Acetyldopamine-sulfate			C10H15NO7S	CC(=O)NCCC1=CC(=C(C=C1)O)O.OS(=O)(=O)O	ZYZWKWOZCBLGOC-UHFFFAOYSA-N	Yes	NA	293.057	0
443311	Puromycin dihydrochloride			C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl	MKSVFGKWZLUTTO-FZFAUISWSA-N	Yes	NA	543.176	0
18064	2949-92-0		HMDB0031832	C2H6O2S2	CSS(=O)(=O)C	XYONNSVDNIRXKZ-UHFFFAOYSA-N	No	0	125.981	0
12241336	(2-Methylphenyl) Dihydrogen Phosphate			C7H9O4P	CC1=CC=CC=C1OP(=O)(O)O	HUJOGFUFUMBXPL-UHFFFAOYSA-N	No	1.1	188.024	0
92302	Bis(2-methylphenoxy)phosphinic Acid			C14H15O4P	CC1=CC=CC=C1OP(=O)(O)OC2=CC=CC=C2C	OHRCKPRYDGSBRN-UHFFFAOYSA-N	No	3.3	278.071	0
145654	2-OH-benzyl			C7H7O	[CH2]C1=CC=CC=C1O	RMAINTGPKFNBDP-UHFFFAOYSA-N	No	2	107.05	0
7294	METHYL ACRYLATE	C19443	HMDB0033977	C4H6O2	COC(=O)C=C	BAPJBEWLBFYGME-UHFFFAOYSA-N	No	0.8	86.037	0
8846	BUTYL ACRYLATE	C10921		C7H12O2	CCCCOC(=O)C=C	CQEYYJKEWSMYFG-UHFFFAOYSA-N	No	2.4	128.084	0
7636	2-ETHYLHEXYL ACRYLATE	C19420		C11H20O2	CCCCC(CC)COC(=O)C=C	GOXQRTZXKQZDDN-UHFFFAOYSA-N	No	3.8	184.146	0
173707	1-Nitrohydroxyphenyl-N-benzoylalanine			C16H14N2O6	C1=CC=C(C=C1)C(=O)NC(CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)O	CYNAPIVXKRLDER-LBPRGKRZSA-N	No	2.8	330.085	0
127358	1,1,1-Trifluoro-3-((4-mercaptobutyl)thio)-2-propanone			C7H11F3OS2	C(CCSCC(=O)C(F)(F)F)CS	CZLDICXWIYJWMC-UHFFFAOYSA-N	No	2.7	232.02	0
146089	89820-00-8			C11H19F3OS	CCCCCCCCSCC(=O)C(F)(F)F	WMQHRXUKAYSPPK-UHFFFAOYSA-N	No	5.2	256.111	0
21121064	cyclopentenyl uridine			C14H18N2O6	C1CC=C(C1)C2(C(C(C(O2)CO)O)O)N3C=CC(=O)NC3=O	YIRSBWUVYNHNPX-XIDUGBJDSA-N	No	-1.5	310.116	0
95566002	Boc-Gln-Gly-Arg-MCA			C28H40N8O8	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)OC(C)(C)C	PDPAZZMSSBKXOH-OALUTQOASA-N	No	-1.1	616.297	0
99963	2-Amino-3-butenoic acid			C4H7NO2	C=CC(C(=O)O)N	RQVLGLPAZTUBKX-UHFFFAOYSA-N	No	-2.6	101.048	0
123339	2-METHYL-3-PHENYL-OXIRANE			C9H10O	CC1C(O1)C2=CC=CC=C2	YVCOJTATJWDGEU-UHFFFAOYSA-N	No	1.8	134.073	0
68869	Flunoxaprofen	D07219		C16H12FNO3	CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)F)C(=O)O	ARPYQKTVRGFPIS-VIFPVBQESA-N	No	3.6	285.08	0
181547	4'-Hydroxyfenoprofen			C15H14O4	CC(C1=CC(=C(C=C1)O)OC2=CC=CC=C2)C(=O)O	GEGYOWMEXCYHTD-UHFFFAOYSA-N	No	3.1	258.089	0
6438579	N-Acetylcilastatin			C18H28N2O6S	CC(=O)NC(CSCCCCC=C(C(=O)O)NC(=O)C1CC1(C)C)C(=O)O	SEQPPJZLZIXXRN-FZKSUDTASA-N	No	1.5	400.167	0
5464186	Pentamorphone	D05416		C22H28N2O3	CCCCCNC12C=CC(=O)C3C14CCN(C2CC5=C4C(=C(C=C5)O)O3)C	NRPCWSUJMWEFOK-KDXIVRHGSA-N	No	2.8	368.21	0
25077280	Bam-12P			C62H97N21O16S	CC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	LNSYPNFYYCUMEW-UHFFFAOYSA-N	No	-6.4	1423.714	0
16132399	Bam 18P			C107H148N30O26S2	CC(C)C(C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)C(CC8=CC=C(C=C8)O)N	YMHAUPSDCBEJRV-URSQAKDCSA-N	No	-3.5	2334.066	0
83938	Erythromycin thiocyanate	D07909		C38H68N2O13S	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(#N)S	WVRRTEYLDPNZHR-YZPBMOCRSA-N	Yes	NA	792.444	0
3048466	D 259			C20H26ClN3OS2	CC(C)N(CCSC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3)C(C)C.Cl	HROJTUVOWMVJDF-UHFFFAOYSA-N	Yes	NA	423.121	0
135511839	CARBADOX			C11H10N4O4	COC(=O)NN=CC1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]	OVGGLBAWFMIPPY-WUXMJOGZSA-N	No	-0.8	262.07	0
101778	Benzoin ethyl ether			C16H16O2	CCOC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2	KMNCBSZOIQAUFX-UHFFFAOYSA-N	No	3	240.115	0
3442	fusaric acid	C10146		C10H13NO2	CCCCC1=CN=C(C=C1)C(=O)O	DGMPVYSXXIOGJY-UHFFFAOYSA-N	No	2.6	179.095	0
7656	Dibenzylamine			C14H15N	C1=CC=C(C=C1)CNCC2=CC=CC=C2	BWLUMTFWVZZZND-UHFFFAOYSA-N	No	2.7	197.12	0
135414245	Disodium 5'-inosinate			C10H11N4Na2O8P	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+]	AANLCWYVVNBGEE-IDIVVRGQSA-L	Yes	NA	392.011	0
56841909	Compound solution of sodium chloride			CH5CaCl2KNa2O6	C(=O)(O)[O-].O.[OH-].[OH-].[Na+].[Na+].[Cl-].[Cl-].[K+].[Ca+2]	BMLSTPRTEKLIPM-UHFFFAOYSA-I	Yes	NA	307.852	0
12533190	53844-93-2			BHS	[B]S	DERPBDGEEDNECM-UHFFFAOYSA-N	No	NA	43.989	0
129720684	galactose lactate			C9H16O9	CC(C(=O)OC1(C(C(C(C(O1)CO)O)O)O)O)O	MIZSCWXOEGHXSU-FVFHHTBKSA-N	No	-2.5	268.079	0
19962862	Carbazolpropionic acid			C15H13NO2	C1=CC=C2C(=C1)C3=C(N2)C(=CC=C3)CCC(=O)O	NHIYJOFCMZBBHA-UHFFFAOYSA-N	No	3.1	239.095	0
3081807	Bis(di-isobutyloctadecylsiloxy)silicon 2,3-naphthalocyanine			C100H134N8O2Si3	CCCCCCCCCCCCCCCCCC[Si](CC(C)C)(CC(C)C)[O-].CCCCCCCCCCCCCCCCCC[Si](CC(C)C)(CC(C)C)[O-].C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C([N-]5)N=C8C9=CC1=CC=CC=C1C=C9C(=N8)N=C1C2=CC5=CC=CC=C5C=C2C(=N1)N=C3[N-]4.[Si+4]	CTZCIINFSBLHAS-UHFFFAOYSA-N	Yes	NA	1563.997	0
135993866	Si(IV)-Naphthalocyanine			C48H26N8	C1=CC=C2C=C3C(=CC2=C1)C4N=C3N=C5C6=CC7=CC=CC=C7C=C6C(=N5)N=C8C9=CC1=CC=CC=C1C=C9C(=NC1=NC(=N4)C2=CC3=CC=CC=C3C=C21)N8	FLKOPCAWDAEBCX-UHFFFAOYSA-N	No	9.1	714.228	0
11345724	Bz-Glu-OH			C12H13NO5	C1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O	LPJXPACOXRZCCP-VIFPVBQESA-N	No	0.7	251.079	0
5353659	ferroheme a		HMDB0006901	C49H56FeN4O6	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C(=C3CCC(=O)O)C=O)CCC(=O)O.[Fe+2]	ZGGYGTCPXNDTRV-DAPHBAMLSA-L	Yes	NA	852.355	0
75172	Z-Lys-OH			C14H20N2O4	C1=CC=C(C=C1)COC(=O)NC(CCCCN)C(=O)O	OJTJKAUNOLVMDX-LBPRGKRZSA-N	No	-1.1	280.142	0
10416	MALVALIC ACID	C08321		C18H32O2	CCCCCCCCC1=C(C1)CCCCCCC(=O)O	HPSSZFFAYWBIPY-UHFFFAOYSA-N	No	6.2	280.24	0
23892	7411-49-6			C12H18Cl4N4	C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N.Cl.Cl.Cl.Cl	KJDSORYAHBAGPP-UHFFFAOYSA-N	Yes	NA	360.026	0
6441422	3-Dehydro Retinol Acetate			C22H30O2	CC1=C(C(CC=C1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C	FKPNTWPSTBQDNM-QHLGVNSISA-N	No	6	326.225	0
6450319	Ganglioside GT1			C88H157N5O44	CCCCCCCCCCCCCCCCCC(=O)NCC(C(C=CCCCCCCCCCCCCC)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(O)OC6(CC(C(C(O6)C(C(CO)O)O)N)O)C(=O)O)O)N)O)C(=O)O)O)NC(=O)C)OC7(CC(C(C(O7)C(C(CO)O)O)N)O)C(=O)O)O)O)O	NVNPEYQWKCQBBU-ADMXJUBYSA-N	No	-8.5	1988.02	0
24601	CESIUM IODIDE			CsI	[I-].[Cs+]	XQPRBTXUXXVTKB-UHFFFAOYSA-M	Yes	NA	259.81	0
7021854	H-TYR-GLY-OH			C11H14N2O4	C1=CC(=CC=C1CC(C(=O)NCC(=O)O)N)O	HPYDSVWYXXKHRD-VIFPVBQESA-N	No	-2.9	238.095	0
10959536	OMEPRAZOLE SODIUM	D01207		C17H18N3NaO3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Na+]	RYXPMWYHEBGTRV-UHFFFAOYSA-N	Yes	NA	367.097	0
57359061	POTASSIUM IODINE			HIK	[K].I	FJWLWIRHZOHPIY-UHFFFAOYSA-N	Yes	NA	166.876	0
5324	sulfaguanidine	D02437		C7H10N4O2S	C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N	BRBKOPJOKNSWSG-UHFFFAOYSA-N	No	-0.7	214.052	0
101620728	Pyridoxic acid 5'-phosphate			C8H10NO7P	CC1=NC=C(C(=C1OP(=O)(O)O)CO)C(=O)O	RBYZEBQYNCTAOM-UHFFFAOYSA-N	No	-1.8	263.019	0
3437	furegrelate			C15H11NO3	C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)O	VHWFITPGPFLBGT-UHFFFAOYSA-N	No	3	253.074	0
184829	107452-13-1			C25H22F2N6O3	COC(=O)NC1=NC2=CC=CC=C2N1.C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F	CIYMULYYXFTYFR-UHFFFAOYSA-N	Yes	NA	492.172	0
452671	HEPT-M			C15H18N2O4S	CC1=CC(=CC=C1)SC2=C(C(=O)NC(=O)N2COCCO)C	GBMQKZSGGJRJQY-UHFFFAOYSA-N	No	1.5	322.099	0
452672	HEPT-H			C14H22N2O4S	CC1=C(N(C(=O)NC1=O)COCCO)SC2CCCCC2	BZCOQGWLGFBFIO-UHFFFAOYSA-N	No	1.4	314.13	0
720471	636-26-0			C5H6N2OS	CC1=CNC(=S)NC1=O	ZLAQATDNGLKIEV-UHFFFAOYSA-N	No	0	142.02	0
3000304	HEPT-S			C14H16N2O3S2	CC1=C(N(C(=S)NC1=O)COCCO)SC2=CC=CC=C2	VXIBYIHJONGOIE-UHFFFAOYSA-N	No	1.7	324.06	0
8757	ALUMINUM ACETATE			C6H9AlO6	CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3]	WCOATMADISNSBV-UHFFFAOYSA-K	Yes	NA	204.021	0
9875547	saikosaponin B1			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O	WRYJYFCCMSVEPQ-MNIDVGFKSA-N	No	2.5	780.466	0
6564	1,2-DICHLOROPROPANE	C19034		C3H6Cl2	CC(CCl)Cl	KNKRKFALVUDBJE-UHFFFAOYSA-N	No	1.8	111.985	0
26534	TILETAMINE HYDROCHLORIDE	D06146		C12H18ClNOS	CCNC1(CCCCC1=O)C2=CC=CS2.Cl	ZUYKJZQOPXDNOK-UHFFFAOYSA-N	Yes	NA	259.08	0
20838024	CALCIUM OLEATE			C36H66CaO4	CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Ca+2]	ZCZLQYAECBEUBH-CVBJKYQLSA-L	Yes	NA	602.459	0
21226127	166530-19-4			Cl2H4O	O.Cl.Cl	QMEZUZOCLYUADC-UHFFFAOYSA-N	Yes	NA	89.964	0
18688984	sodium bicarbonate potassium			C2H2KNaO6	C(=O)(O)[O-].C(=O)(O)[O-].[Na+].[K+]	AKEKKCGPLHMFCI-UHFFFAOYSA-L	Yes	NA	183.939	0
13770	cyproheptadine hydrochloride			C21H22ClN	CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1.Cl	ZPMVNZLARAEGHB-UHFFFAOYSA-N	Yes	NA	323.144	0
6183479	hydrogen fumarate			C4H3O4-	C(=CC(=O)[O-])C(=O)O	VZCYOOQTPOCHFL-OWOJBTEDSA-M	No	0.3	115.003	-1
19861	AZATADINE	"C07774;D07482"	HMDB0014857	C20H22N2	CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1	SEBMTIQKRHYNIT-UHFFFAOYSA-N	No	3.6	290.178	0
5281066	Azatadine maleate	D00662		C28H30N2O8	CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	SGHXFFAHXTZRQM-SPIKMXEPSA-N	Yes	NA	522.2	0
91767	M-Mptp			C13H17N	CC1=CC=CC=C1C2=CCN(CC2)C	BORHNVHYIYTKKC-UHFFFAOYSA-N	No	3.1	187.136	0
129662329	cyanoimipramine			C20H23N3	CN(C)CCCN1C2=CC=CC=C2CC(C3=CC=CC=C31)C#N	WOWFZCWPCPLCDD-UHFFFAOYSA-N	No	4.2	305.189	0
3082723	ES 1005			C50H69Cl2N7O6	CC(C)CC(C(CC(=O)NC(CC(C)C)C(=O)NCCCCC(CO)N)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54.Cl.Cl	IYZRFOAPEUBNQP-JPZLKUPGSA-N	Yes	NA	933.469	0
4420	naled	C18749	HMDB0031806	C4H7Br2Cl2O4P	COP(=O)(OC)OC(C(Cl)(Cl)Br)Br	BUYMVQAILCEWRR-UHFFFAOYSA-N	No	2.5	379.781	0
7813	p-Toluidine			C7H9N	CC1=CC=C(C=C1)N	RZXMPPFPUUCRFN-UHFFFAOYSA-N	No	1.4	107.073	0
3080903	GGACK			C14H25ClN6O5	C(CC(C(=O)CCl)NCC(=O)NC(=O)C(CCC(=O)O)N)CN=C(N)N	XBPBJFWGYUJISD-IUCAKERBSA-N	No	-4.8	392.157	0
16640802	Tenocyclidine Hydrochloride			C15H24ClNS	C1CCC(CC1)(C2=CC=CS2)N3CCCCC3.Cl	IIPLEZRBGQCZMF-UHFFFAOYSA-N	Yes	NA	285.132	0
93154	Quinupramine	D07336		C21H24N2	C1CN2CCC1C(C2)N3C4=CC=CC=C4CCC5=CC=CC=C53	JCBQCKFFSPGEDY-UHFFFAOYSA-N	No	4.5	304.194	0
7061	N,N-DIETHYLANILINE			C10H15N	CCN(CC)C1=CC=CC=C1	GGSUCNLOZRCGPQ-UHFFFAOYSA-N	No	3.3	149.12	0
73427352	nLc5Cer		HMDB0062506	C52H92N2O28	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O	HMOQZEGDEFENEX-RPWLUHJXSA-N	No	-3.5	1192.584	0
34229	S-(2-Chloroethyl)cysteine			C5H10ClNO2S	C(CCl)SCC(C(=O)O)N	STIGFNKEUDOLLO-UHFFFAOYSA-N	No	-2.1	183.012	0
9852185	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-RRZNCOCZSA-N	No	7.3	628.304	0
11957442	5-(N,N-Dimethyl)amiloride hydrochloride			C8H13Cl2N7O	CN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N.Cl	IIUPTHVVXMBJMQ-UHFFFAOYSA-N	Yes	NA	293.056	0
65903	Troquidazole			C14H15N5O3	C1COCCN1C(=NC2=C(C=NC3=CC=CC=C32)[N+](=O)[O-])N	UUJSXEHRMRPYEX-UHFFFAOYSA-N	No	0.7	301.117	0
105153	rubidium cation	C17061	HMDB0001327	Rb+	[Rb+]	NCCSSGKUIKYAJD-UHFFFAOYSA-N	No	NA	84.912	1
4039	meclofenoxate	"C08195;D00993"		C12H16ClNO3	CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	No	2.5	257.082	0
55492	AMIFLOXACIN	D02902	HMDB0041826	C16H19FN4O3	CNN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O	RUXPNBWPIRDVTH-UHFFFAOYSA-N	No	0.2	334.144	0
5283629	Epicholesterol			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	HVYWMOMLDIMFJA-VEIPTCAHSA-N	No	8.7	386.355	0
165566	Methotrimeprazine sulfoxide			C19H24N2O2S	CC(CN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)OC)CN(C)C	CUJAZGOWDHBZEI-UHFFFAOYSA-N	No	3.4	344.156	0
101532543	3-Hydroxylevomepromazine			C19H24N2O2S	CC(CN1C2=CC=CC=C2SC3=CC(=C(C=C31)OC)O)CN(C)C	AQLCTQJPMZZYCS-CYBMUJFWSA-N	No	4.3	344.156	0
101532544	7-Hydroxylevomepromazine			C19H24N2O2S	CC(CN1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)OC)CN(C)C	CMGSUQZJJLZGMO-CYBMUJFWSA-N	No	4.3	344.156	0
71407413	O-Desmethyllevomepromazine			C18H22N2OS	CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)O)CN(C)C	XLYJXWKJHKLGQO-CYBMUJFWSA-N	No	4.4	314.145	0
169970	N-Desmethyllevomepromazine			C18H22N2OS	CC(CNC)CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC	CIDGBRQEYYPJEM-CYBMUJFWSA-N	No	4.2	314.145	0
53397200	Potassium (3-cyanomethylphenyl)trifluoroborate			C8H6BF3KN	[B-](C1=CC(=CC=C1)CC#N)(F)(F)F.[K+]	ZKCMUCHAKQYUMT-UHFFFAOYSA-N	Yes	NA	223.018	0
128753	Dehydronifedipine		HMDB0061041	C17H16N2O6	CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	UMQHJQGNGLQJPF-UHFFFAOYSA-N	No	2.8	344.101	0
107773	Ptt 119			C30H41Cl3FN3O4S	CCOC(=O)C(CCSC)CC(=O)C(CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)C(CC2=CC=C(C=C2)F)N.Cl	GLFJQXMGTAJTGY-AVBZIYQWSA-N	Yes	NA	663.187	0
146045	Sodium dithionate			Na2O6S2	[O-]S(=O)(=O)S(=O)(=O)[O-].[Na+].[Na+]	CSMWJXBSXGUPGY-UHFFFAOYSA-L	Yes	NA	205.893	0
3082075	DITHIONATE			O6S2-2	[O-]S(=O)(=O)S(=O)(=O)[O-]	RMGVZKRVHHSUIM-UHFFFAOYSA-L	No	-2	159.914	-2
68313	Hordenine	C06199	HMDB0004366	C10H15NO	CN(C)CCC1=CC=C(C=C1)O	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	No	2.1	165.115	0
131041	Hexyl-dcp			C12H18Cl2NO3P	CCCCCCOP(=O)(NC1=C(C=CC(=C1)Cl)Cl)O	KFTDOKAFZCTUQM-UHFFFAOYSA-N	No	4.4	325.04	0
18058	Thymine glycol		HMDB0042037	C5H8N2O4	CC1(C(NC(=O)NC1=O)O)O	GUKSGXOLJNWRLZ-UHFFFAOYSA-N	No	-2	160.048	0
3035041	Thymidine glycol		HMDB0042036	C10H16N2O7	CC1(C(N(C(=O)NC1=O)C2CC(C(O2)CO)O)O)O	RKEITGVZZHXKON-SKAWGCAZSA-N	No	-2.4	276.096	0
72425	Teleocidin B-4			C28H41N3O2	CC(C)C1C(=O)NC(CC2=CNC3=C4C(=CC(=C23)N1C)C(CCC4(C)C=C)(C)C(C)C)CO	PEYTUVXFLCCGCC-YGHSORLUSA-N	No	6.5	451.32	0
643964	165689-81-6			C41H80O16P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC	SZPQTEWIRPXBTC-KFOWTEFUSA-N	No	9.1	890.492	0
2007	alpha-Amino-3-chloro-4,5-dihydro-5-isoxazoleacetic acid			C5H7ClN2O3	C1C(ON=C1Cl)C(C(=O)O)N	QAWIHIJWNYOLBE-UHFFFAOYSA-N	No	-2.7	178.015	0
52348789	330785-83-6			C20H25ClN4O4	CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C=C2)OC)Cl)N3CCCC3CO	NUTJUOHYJBWTSH-AWEZNQCLSA-N	No	3.7	420.156	0
78428957	3h-felodipine			C18H19Cl2NO4	CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OC)C2=C(C(=CC=C2)Cl)Cl	OCZRCBDLULTXDW-UHFFFAOYSA-N	No	3.7	383.069	0
193401	4985-47-1			C7H14N2O4S2	C(CSSCC(C(=O)O)N)C(C(=O)O)N	YPWSLBHSMIKTPR-UHFFFAOYSA-N	No	-5.9	254.039	0
52195	INDECAINIDE		HMDB0014338	C20H24N2O	CC(C)NCCCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)N	UCEWGESNIULAGX-UHFFFAOYSA-N	No	3	308.189	0
5280906	SENECIONINE	C06176		C18H25NO5	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C	HKODIGSRFALUTA-JTLQZVBZSA-N	No	1.1	335.173	0
5380876	Senecionine N-oxide	C15612		C18H25NO6	CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C	PLGBHVNNYDZWGZ-GPUZEBNTSA-N	No	0.5	351.168	0
20603332	HP-DO3A			C17H29N4O7-3	CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O	IQUHNCOJRJBMSU-UHFFFAOYSA-K	No	-6.2	401.204	-3
201452	Ethyl dicapthon			C10H13ClNO5PS	CCOP(=S)(OCC)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl	DHZFLGHMWUHWQO-UHFFFAOYSA-N	No	4.3	324.994	0
2724304	Tempo-maleimide			C13H19N2O3	CC1(CC(CC(N1[O])(C)C)N2C(=O)C=CC2=O)C	CMNDHIFMYRPBGH-UHFFFAOYSA-N	No	0.8	251.14	0
68552	Guanadrel sulfate	D00607		C20H40N6O8S	C1CCC2(CC1)OCC(O2)CN=C(N)N.C1CCC2(CC1)OCC(O2)CN=C(N)N.OS(=O)(=O)O	RTEVGQJRTFFMLL-UHFFFAOYSA-N	Yes	NA	524.263	0
60168	DOXACURIUM CHLORIDE	D00760		C56H78Cl2N2O16	C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]	APADFLLAXHIMFU-UHFFFAOYSA-L	Yes	NA	1104.473	0
5311076	Nuromax			C56H78Cl2N2O16	C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]	APADFLLAXHIMFU-QBTMMFGGSA-L	Yes	NA	1104.473	0
93364	3-Methylclonazepam			C16H12ClN3O3	CC1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl	LMUVYJCAFWGNSY-UHFFFAOYSA-N	No	2.7	329.057	0
146388	Ro 15-5458			C22H27N5S	CCN(CC)CCN1C2=CC=CC=C2C(=NNC3=NCCS3)C4=CC=CC=C41	OFJBLFHGVVUQEU-UHFFFAOYSA-N	No	4.3	393.199	0
17345	FORMOTHION	C18988		C6H12NO4PS2	CN(C=O)C(=O)CSP(=S)(OC)OC	AIKKULXCBHRFOS-UHFFFAOYSA-N	No	1.5	256.995	0
27515	N-Nitrosophenacetin			C10H12N2O3	CCOC1=CC=C(C=C1)N(C(=O)C)N=O	ANFMPQMRMNEDCD-UHFFFAOYSA-N	No	1.3	208.085	0
440465	CTK3E6555			C20H32O3	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O	JSFATNQSLKRBCI-IBGZPJMESA-N	No	5.1	320.235	0
91517	1,2,4-Trimethylcyclohexane			C9H18	CC1CCC(C(C1)C)C	VCJPCEVERINRSG-UHFFFAOYSA-N	No	4	126.141	0
6917976	Ginsenoside Rb2			C53H90O22	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C	NODILNFGTFIURN-GZPRDHCNSA-N	No	0.3	1078.592	0
11593581	UNII-5LK942W2PC			C4H6ClMgNO4	C(C(C(=O)[O-])N)C(=O)[O-].[Mg+2].Cl	QYOBXHXZJRPWDE-JIZZDEOASA-L	Yes	NA	190.984	0
16247	AMINOCARB	C11071		C11H16N2O2	CC1=C(C=CC(=C1)OC(=O)NC)N(C)C	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	No	1.9	208.121	0
65837	Midesteine			C12H13NO3S3	CC(C(=O)NC1CCSC1=O)SC(=O)C2=CC=CS2	MKTVMEMIKNBVHI-UHFFFAOYSA-N	No	2.7	315.006	0
54682045	Choline magnesium trisalicylate	D07694		C26H29MgNO10	C[N+](C)(C)CCO.C1=CC=C(C(=C1)C(=O)O)[O-].C1=CC=C(C(=C1)C(=O)O)[O-].C1=CC=C(C(=C1)C(=O)O)[O-].[Mg+2]	FQCQGOZEWWPOKI-UHFFFAOYSA-K	Yes	NA	539.164	0
452723	(R)-Ofloxacin			C18H20FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	GSDSWSVVBLHKDQ-SNVBAGLBSA-N	No	-0.4	361.144	0
53077	PICENADOL			C16H25NO	CCCC1(CCN(CC1C)C)C2=CC(=CC=C2)O	RTOHPIRUUAKHOZ-BBRMVZONSA-N	No	4.2	247.194	0
119392	S-(2-Benzothiazolyl)cysteine			C10H10N2O2S2	C1=CC=C2C(=C1)N=C(S2)SCC(C(=O)O)N	KRBPTLCTECPKGY-LURJTMIESA-N	No	-1.3	254.018	0
65860	Inaperisone			C16H23NO	CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCC2	VNFAARJCGSAROU-UHFFFAOYSA-N	No	3.4	245.178	0
101639216	N4-Acetylsulfamonomethoxine			C13H14N4O3S	CC1=CC(=NC=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C	DZUCBFCPHGZNCR-UHFFFAOYSA-N	No	0.6	306.079	0
155209	Bornaprolol hydrochloride			C19H30ClNO2	CC(C)NCC(COC1=CC=CC=C1C2CC3CCC2C3)O.Cl	FTPYPDLGVVMWFU-UHFFFAOYSA-N	Yes	NA	339.197	0
64642	Quinidine gluconate	D00642		C26H36N2O9	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.C(C(C(C(C(C(=O)O)O)O)O)O)O	XHKUDCCTVQUHJQ-RNVKORQYSA-N	Yes	NA	520.242	0
54710212	UNII-JTL8B7TVW7			C12H14N2O7	C1=CC(=CN=C1)C(=O)N.C(C(C1C(=C(C(=O)O1)O)O)O)O	JMORAWFVNMGOKQ-MGMRMFRLSA-N	Yes	NA	298.08	0
6440941	Plastoquinol-9	C16695		C53H82O2	CC1=C(C=C(C(=C1C)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O	IJBLJLREWPLEPB-IQSNHBBHSA-N	No	18.1	750.631	0
5702144	Phentolamine hydrochloride			C17H20ClN3O	CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O.Cl	TUEJFGFQYKDAPM-UHFFFAOYSA-N	Yes	NA	317.129	0
70140	3-Methoxysalicylic acid		HMDB0059713	C8H8O4	COC1=CC=CC(=C1O)C(=O)O	AUZQQIPZESHNMG-UHFFFAOYSA-N	No	1.9	168.042	0
13195	4-Methylimidazole	C19262		C4H6N2	CC1=CN=CN1	XLSZMDLNRCVEIJ-UHFFFAOYSA-N	No	0.2	82.053	0
1196	3,4-dihydro-2H-pyrrole-2-carboxylic acid	C04322	HMDB0001301	C5H7NO2	C1CC(N=C1)C(=O)O	DWAKNKKXGALPNW-UHFFFAOYSA-N	No	-0.5	113.048	0
71172	Oxprenolol hydrochloride	D01806		C15H24ClNO3	CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl	COAJXCLTPGGDAJ-UHFFFAOYSA-N	Yes	NA	301.144	0
25245426	oloeyl-CoA (cis)			C39H64N7O17P3S-4	CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	XDUHQPOXLUAVEE-BPMMELMSSA-J	No	1.5	1027.329	-4
23401616	11-hydroxythromboxane			C20H40O2	CCCCCCCCC1C(CCC(O1)O)CCCCCCC	CVGVDJHFBKHLGU-ABZYKWASSA-N	No	7.9	312.303	0
6438715	Luprostiol			C21H29ClO6S	C1C(C(C(C1O)SCC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O	KFUDFIMHDRJVLV-MSKGSUGCSA-N	No	2.9	444.137	0
5283060	METENEPROST	D02726		C23H38O4	CCCCC(C)(C)C(C=CC1C(CC(=C)C1CC=CCCCC(=O)O)O)O	WMLGLMGSFIXSGO-KTXJXPLISA-N	No	4.3	378.277	0
36109	Medifoxamine	D07341		C16H19NO2	CN(C)CC(OC1=CC=CC=C1)OC2=CC=CC=C2	QNMGHBMGNRQPNL-UHFFFAOYSA-N	No	3.8	257.142	0
129629513	nitric acid-perchloric acid			ClH2NO7	[N+](=O)(O)[O-].OCl(=O)(=O)=O	TVBSSDNEJWXWFP-UHFFFAOYSA-N	Yes	NA	162.952	0
3048471	D 265			C21H27N3OS2	CC(C)N(CCCSC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3)C(C)C	DWWUYAKQUGMWPF-UHFFFAOYSA-N	No	5.2	401.16	0
76935	3396-99-4			C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-PZRMXXKTSA-N	No	-2.2	194.079	0
130689	P16CM			C23H30O7	CC12CC(C3C(C1CC(C2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=CC34C)O	SNIXVWCOGOOOGH-UAHQIDPDSA-N	No	1.1	418.199	0
91513	Hydroxyzine dihydrochloride	D00672		C21H29Cl3N2O2	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl	ANOMHKZSQFYSBR-UHFFFAOYSA-N	Yes	NA	446.129	0
129717554	l-alanine acetate			C5H9NO4	CC(C(=O)OOC(=O)C)N	LMYARNVSFPOPPM-VKHMYHEASA-N	No	-0.3	147.053	0
6473	Butethal	D02618	HMDB0015442	C10H16N2O3	CCCCC1(C(=O)NC(=O)NC1=O)CC	STDBAQMTJLUMFW-UHFFFAOYSA-N	No	1.7	212.116	0
205951	2-Fluorodopamine			C8H10FNO2	C1=CC(=C(C(=C1CCN)F)O)O	SBSPPLWHVUCFSB-UHFFFAOYSA-N	No	0.6	171.07	0
132260	CH-66			C58H81N11O12	CC(C)CC(C(NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)N)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)C(C)(C)C	IOODFRUCBCPLAP-WRPOBCEFSA-N	No	4	1123.607	0
129627877	bicoronal			C49H22O	C1=CC2=C3C4=C1C=CC5=C4C6=C7C3=C(C=C2)C=CC7=C(C=C6C=C5)C8=C(C9=C1C2=C(C=CC3=C2C2=C(C=C3)C=CC3=C2C1=C8C=C3)C=C9)C=O	ZNASJZFQMPRYNN-UHFFFAOYSA-N	No	14.2	626.167	0
23665409	PHENYLBUTYRATE SODIUM			C10H11NaO2	CCC(C1=CC=CC=C1)C(=O)[O-].[Na+]	RHLFTMGPBSLHRS-UHFFFAOYSA-M	Yes	NA	186.066	0
82316	10041-06-2			C11H10N2O	CC(=O)C1=CC=C(C=C1)N2C=CN=C2	GAIQQJIMVVUTQN-UHFFFAOYSA-N	No	1.4	186.079	0
135854983	Ring-opened 7-(2-hydroxyethyl)guanine			C7H11N5O3	C(CO)N(C=O)C1=C(N=C(NC1=O)N)N	KUWUYPNCVMEKRB-UHFFFAOYSA-N	No	-2.9	213.086	0
5311333	CIGUATOXIN	C16762		C60H86O19	CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CC(CO5)O)C)C)O)C)OC6CC7C(C(CC8C(O7)CC=CCC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)C=CC(CO)O)O)O)(OC6C1)C	VYVRIXWNTVOIRD-LRHBOZQDSA-N	No	2.5	1110.576	0
11724	METHYL NITRATE			CH3NO3	CO[N+](=O)[O-]	LRMHVVPPGGOAJQ-UHFFFAOYSA-N	No	0.5	77.011	0
125979	N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3-toluidine			C12H19NO4S	CCN(CC(CS(=O)(=O)O)O)C1=CC=CC(=C1)C	ZTQGWROHRVYSPW-UHFFFAOYSA-N	No	1	273.103	0
2754438	10081-39-7			C41H29NO	C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)C4=CC(=C(C(=C4)C5=CC=CC=C5)[O-])C6=CC=CC=C6)C7=CC=CC=C7	UWOVWIIOKHRNKU-UHFFFAOYSA-N	No	11.1	551.225	0
2723895	5alpha-Cholestane		HMDB0041632	C27H48	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	XIIAYQZJNBULGD-XWLABEFZSA-N	No	11.1	372.376	0
71976	palmoxiric acid			C17H32O3	CCCCCCCCCCCCCCC1(CO1)C(=O)O	FGIJQXGDQVNWKH-UHFFFAOYSA-N	No	6.5	284.235	0
129628138	fructose diphosphate			C6H6O14P2	C1(C2(C3(C(C4(C5(O2)OP(=O)(O4)O5)O)(OP(=O)(O1)O3)O)O)O)O	RBLDPVCIEAMIAM-KJCUMHDZSA-N	No	-5.7	363.923	0
21911965	chloroform ether			C5H11Cl3O	CCOCC.C(Cl)(Cl)Cl	QSKWJTXWJJOJFP-UHFFFAOYSA-N	Yes	NA	191.988	0
2725582	5-nitro-2-(phenethylamino)benzoic acid			C15H14N2O4	C1=CC=C(C=C1)CCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O	IJRKLHTZAIFUTB-UHFFFAOYSA-N	No	3.8	286.095	0
66677	alpha-Phenylcinnamic acid			C15H12O2	C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C(=O)O	BIDDLDNGQCUOJQ-UHFFFAOYSA-N	No	3.5	224.084	0
700620	91-48-5			C15H12O2	C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C(=O)O	BIDDLDNGQCUOJQ-SDNWHVSQSA-N	No	3.5	224.084	0
461549	AGEPC			C12H26NO7P	CCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	OLGKYSVSAKLUHK-GFCCVEGCSA-N	No	-0.9	327.145	0
5497164	1,2-Diolein			C39H72O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC	AFSHUZFNMVJNKX-CLFAGFIQSA-N	No	14.3	620.538	0
133736	Pca-4233			C20H25NO4S	CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCCSC2=CC=CC=C2)C)C	NPGXSXQWVRRLAU-UHFFFAOYSA-N	No	4	375.15	0
23615975	STRZ			C8H15N3O7	CN(C(=O)NC(C=O)C(C(C(CO)O)O)O)N=O	AGRCPNMCOXLKFO-BDVNFPICSA-N	No	-3.2	265.091	0
6438486	Phenoro			C80H108O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C.CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C	URLINXLBOGDZEC-YLLCICKPSA-N	Yes	NA	1100.835	0
2735824	3-Chlorothiophene-2-carbonyl chloride			C5H2Cl2OS	C1=CSC(=C1Cl)C(=O)Cl	GCPHKTQMABHWPY-UHFFFAOYSA-N	No	3.1	179.92	0
165345	4-Hydroxymorpholine			C4H9NO2	C1COCCN1O	OURXRFYZEOUCRM-UHFFFAOYSA-N	No	-0.8	103.063	0
441383	terconazole	"C08080;D00888"	HMDB0014396	C26H31Cl2N5O3	CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl	BLSQLHNBWJLIBQ-OZXSUGGESA-N	No	4.8	531.18	0
4087444	Sodium hexanoate			C6H11NaO2	CCCCCC(=O)[O-].[Na+]	UDWXLZLRRVQONG-UHFFFAOYSA-M	Yes	NA	138.066	0
42551	Nufenoxole	D05211		C25H29N3O	CC1=NN=C(O1)C(CCN2CC3CCC2CC3)(C4=CC=CC=C4)C5=CC=CC=C5	CVOCKGAVXLCEGM-UHFFFAOYSA-N	No	5.3	387.231	0
9236	2-Azabicyclo[2.2.2]octane			C7H13N	C1CC2CCC1CN2	KPUSZZFAYGWAHZ-UHFFFAOYSA-N	No	1.1	111.105	0
47263	Cetaben			C23H39NO2	CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O	QXWKHSSBFQDQPR-UHFFFAOYSA-N	No	9.2	361.298	0
194150	AL-294	C17302		C21H25ClO3	CCOC(=O)C(CC1=CC=C(C=C1)OCC(C)(C)C2=CC=CC=C2)Cl	KIZXRDIROMPMKU-UHFFFAOYSA-N	No	5.9	360.149	0
12824993	SCHEMBL6501108			C19H21ClO3	CC(C)(COC1=CC=C(C=C1)CC(C(=O)O)Cl)C2=CC=CC=C2	HLGRMVDRQKCDBT-UHFFFAOYSA-N	No	5.2	332.118	0
11729855	Scopadulcic acid B			C27H34O5	CC12CCC3(C1)C(CC(C4C3(CCCC4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2=O	DQBAMWXMUCSBLO-VSQBJKSGSA-N	No	5.2	438.241	0
102568	2-Amino-6-(((benzyloxy)carbonyl)amino)hexanoic acid			C14H20N2O4	C1=CC=C(C=C1)COC(=O)NCCCCC(C(=O)O)N	CKGCFBNYQJDIGS-UHFFFAOYSA-N	No	-1.1	280.142	0
122170	2-Phenylaminoadenosine			C16H18N6O4	C1=CC=C(C=C1)NC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	SCNILGOVBBRMBK-FJFSNTMWSA-N	No	0.8	358.139	0
25006676	LBP-1			C23H29ClN6O3	C1COCCC1CN2C=C(C3=C2C(=CC=C3)Cl)C4=NOC(=N4)CN5CCN(CC5)CC(=O)N	AKWUNZFZIXEOPV-UHFFFAOYSA-N	No	1.7	472.199	0
121237782	1805783-60-1			C52H67F4OP	CCCCC1=C(C(=C(C(=C1F)F)C2=C(C=C(C(=C2C(C)C)C3=C(C(=CC=C3)OC)P(C45CC6CC(C4)CC(C6)C5)C78CC9CC(C7)CC(C9)C8)C(C)C)C(C)C)F)F	ALWIRDZSIXWCBO-UHFFFAOYSA-N	No	15.7	814.487	0
13636	2,3,5,6-TETRACHLOROPHENOL	C15505		C6H2Cl4O	C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl	KEWNKZNZRIAIAK-UHFFFAOYSA-N	No	3.9	231.883	0
18703	2-(4-CHLOROPHENOXY)PROPANOIC ACID	C13701		C9H9ClO3	CC(C(=O)O)OC1=CC=C(C=C1)Cl	DKHJWWRYTONYHB-UHFFFAOYSA-N	No	2.3	200.024	0
151501	2-(4-chlorophenoxy)butanoic acid			C10H11ClO3	CCC(C(=O)O)OC1=CC=C(C=C1)Cl	CEJKAKCQVUWNNA-UHFFFAOYSA-N	No	2.8	214.04	0
155434	Acamprosate calcium	D02780		C10H20CaN2O8S2	CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]	BUVGWDNTAWHSKI-UHFFFAOYSA-L	Yes	NA	400.029	0
135600314	CBDMB			C22H23Cl2N7O	CC1=CC(=C(C=C1)CNN=CNC(=O)C2=C(N=C(C(=N2)Cl)NCC3=CC=C(C=C3)Cl)N)C	OTVLDNYCQTWHCT-UHFFFAOYSA-N	No	5.6	471.134	0
6018	TETRABENAZINE	"C11168;D08575"	HMDB0015592	C19H27NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC	MKJIEFSOBYUXJB-UHFFFAOYSA-N	No	2.9	317.199	0
9345	RO 4-1284			C21H33NO3	CCC1(CC2C3=CC(=C(C=C3CCN2CC1CC(C)C)OC)OC)O	TUNMGCULOKMBNJ-UHFFFAOYSA-N	No	3.9	347.246	0
135889524	64564-03-0			C10H13Li4N6O13P3	[Li+].[Li+].[Li+].[Li+].C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)(NP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N	NUKFMILQQVRELO-UHFFFAOYSA-J	Yes	NA	546.039	0
2272	azobenzene	C19334		C12H10N2	C1=CC=C(C=C1)N=NC2=CC=CC=C2	DMLAVOWQYNRWNQ-UHFFFAOYSA-N	No	3.8	182.084	0
31340	SUCROSE OCTAACETATE	D05935		C28H38O19	CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	ZIJKGAXBCRWEOL-SAXBRCJISA-N	No	-0.9	678.201	0
5280322	Dolichol-P		HMDB0006353	C15H29O4P	CC(CCC=C(C)CCC=C(C)C)CCOP(=O)(O)O	DZHSRPJGCZHWOM-NTEUORMPSA-N	No	4	304.18	0
129690069	glutamine glutamate aspartate			C19H27N5O15	C1CC(=O)OOC(=O)CC(C(=O)OOC(=O)C1N)(N)OC(=O)C(CCC(=O)OOC(=O)C(CCC(=O)N)N)N	SUEAGNUHJYEIRC-BITFZDQGSA-N	No	-3.5	565.15	0
129016	1,3-Dimethyl-1,2,3,4-tetrahydroisoquinoline			C11H15N	CC1CC2=CC=CC=C2C(N1)C	OASVVFGGGPJVPM-UHFFFAOYSA-N	No	2.2	161.12	0
26945	heme			C34H32FeN4O4	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.[Fe+2]	KABFMIBPWCXCRK-UHFFFAOYSA-L	Yes	NA	616.177	0
129716212	taurine glutamate aspartate			C16H24N4O15S	C1CC(=O)OOC(=O)CC(C(=O)OOC(=O)C1N)(N)OC(=O)C(CCC(=O)OC(CN)S(=O)(=O)O)N	HYHQCCYSCWYPNC-KQCDYRHZSA-N	No	-6.1	544.096	0
2723758	Piperazine-2-carboxylic acid			C5H10N2O2	C1CNC(CN1)C(=O)O	JSSXHAMIXJGYCS-UHFFFAOYSA-N	No	-3.5	130.074	0
23673143	Sodium gamma-resorcylate			C7H5NaO4	C1=CC(=C(C(=C1)O)C(=O)[O-])O.[Na+]	AHRCREUHIWVOMK-UHFFFAOYSA-M	Yes	NA	176.009	0
54676638	2,6-Dihydroxybenzoate			C7H5O4-	C1=CC(=C(C(=C1)O)C(=O)O)[O-]	AKEUNCKRJATALU-UHFFFAOYSA-M	No	2.8	153.019	-1
121950	Hpmcas			C10H22O9	CC(CO)O.CC(=O)O.CO.C(CC(=O)O)C(=O)O	ZUAAPNNKRHMPKG-UHFFFAOYSA-N	Yes	NA	286.126	0
69745	716-61-0			C9H12N2O4	C1=CC(=CC=C1C(C(CO)N)O)[N+](=O)[O-]	OCYJXSUPZMNXEN-RKDXNWHRSA-N	No	-0.7	212.08	0
3042	dicyclomine	"C06951;D07820"	HMDB0014942	C19H35NO2	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	CURUTKGFNZGFSE-UHFFFAOYSA-N	No	5.5	309.267	0
590018	TBDMS ether			C12H30OSi2	CC(C)(C)[Si](C)(C)O[Si](C)(C)C(C)(C)C	FGTJJHCZWOVVNH-UHFFFAOYSA-N	No	NA	246.184	0
60020	TEMAFLOXACIN HYDROCHLORIDE	D02469		C21H19ClF3N3O3	CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F.Cl	DDVJEYDLTXRYAJ-UHFFFAOYSA-N	Yes	NA	453.107	0
26731	4-Benzoylpyridine			C12H9NO	C1=CC=C(C=C1)C(=O)C2=CC=NC=C2	SKFLCXNDKRUHTA-UHFFFAOYSA-N	No	2	183.068	0
162755	N-beta-Alanyldopamine			C11H16N2O3	C1=CC(=C(C=C1CCNC(=O)CCN)O)O	KGZWXTYWZFMLSQ-UHFFFAOYSA-N	No	-1.7	224.116	0
9868258	Lilopristone			C29H37NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C=CCO)O)C5=CC=C(C=C5)N(C)C	RCOWGILQXUPXEW-CEBPFEQASA-N	No	2.8	447.277	0
24453	Chlorous acid	C01486		ClHO2	OCl=O	QBWCMBCROVPCKQ-UHFFFAOYSA-N	No	1.4	67.967	0
34081	Nicomol	D01291		C34H32N4O9	C1CC(C(C(C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3)O)(COC(=O)C4=CN=CC=C4)COC(=O)C5=CN=CC=C5	VRAHPESAMYMDQI-UHFFFAOYSA-N	No	2.8	640.217	0
3286	ethion	C18725		C9H22O4P2S4	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	RIZMRRKBZQXFOY-UHFFFAOYSA-N	No	5.1	383.988	0
56842106	Travert			C12H24O12	C(C1C(C(C(C(O1)O)O)O)O)O.C(C1C(C(C(O1)(CO)O)O)O)O	AOFUBOWZWQFQJU-SNOJBQEQSA-N	Yes	NA	360.127	0
92128	5alpha-Cholestan-3-one	C03238	HMDB0000871	C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	PESKGJQREUXSRR-UXIWKSIVSA-N	No	8.9	386.355	0
145326	SODIUM METABORATE			BNaO2	B(=O)[O-].[Na+]	NVIFVTYDZMXWGX-UHFFFAOYSA-N	Yes	NA	65.989	0
11966298	metaborate			B3O7-5	B([O-])([O-])OB([O-])OB([O-])[O-]	NGKQNTOXCAGWRY-UHFFFAOYSA-N	No	NA	144.992	-5
11148955	14530-33-7			C15H21NO	CCCC(C(=O)C1=CC=CC=C1)N2CCCC2	YDIIDRWHPFMLGR-UHFFFAOYSA-N	No	3.4	231.162	0
129710075	ferroceneboronate			C10H10BFeO2	B([C-]1C=CC=C1)(O)[O-].[CH-]1C=CC=C1.[Fe+3]	UWSAFQLLGUVDGK-UHFFFAOYSA-N	Yes	NA	229.012	0
156320	Ibopamine hydrochloride	D08057		C17H26ClNO4	CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl	ALIXRWKJZYLBJI-UHFFFAOYSA-N	Yes	NA	343.155	0
151228	4-Pyridoxolactone	C00971	HMDB0003454	C8H7NO3	CC1=NC=C2COC(=O)C2=C1O	HHPDVQLBYQFYFA-UHFFFAOYSA-N	No	0.9	165.043	0
440899	Isopyridoxal	C06051	HMDB0004290	C8H9NO3	CC1=NC=C(C(=C1O)CO)C=O	GNKXHPULSPWUAK-UHFFFAOYSA-N	No	0	167.058	0
13542	N-Nitrosodibutylamine	C19277		C8H18N2O	CCCCN(CCCC)N=O	YGJHZCLPZAZIHH-UHFFFAOYSA-N	No	2.6	158.142	0
6454049	4(5)-I-Im-Trh			C16H21IN6O4	C1CC(N(C1)C(=O)C(CC2=C(N=CN2)I)N)C(=O)NC(=O)C3CCC(=O)N3	ZTETYXSXZAMVAT-QXEWZRGKSA-N	No	-1.8	488.067	0
6453202	5-Oxoprolyl-2,4(5)-diiodohistidyl-prolinamide			C16H20I2N6O4	C1CC(N(C1)C(=O)C(CC2=C(N=C(N2)I)I)N)C(=O)NC(=O)C3CCC(=O)N3	VXHKQGLECYWLFN-NRPADANISA-N	No	-0.6	613.964	0
25050300	UNII-2DO9G6G1JY			C15H24N2O4	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.C(=O)(O)O	QOKQKHSBEYXQLP-UHFFFAOYSA-N	Yes	NA	296.174	0
30652	Bromofenofos	C18392		C12H7Br4O5P	C1=C(C=C(C(=C1Br)O)C2=CC(=CC(=C2OP(=O)(O)O)Br)Br)Br	MMYHZEDBTMXYAF-UHFFFAOYSA-N	No	4.3	581.672	0
30891	Bromophene			C12H6Br4O2	C1=C(C=C(C(=C1Br)O)C2=CC(=CC(=C2O)Br)Br)Br	TXODBIOSWNNKJM-UHFFFAOYSA-N	No	5.6	501.706	0
129690142	glucose-6-phosphate phosphate			C6H10O13P2	C(C1C(C2(C3(C(O1)(OP(=O)(O2)O3)O)O)O)O)OP(=O)(O)O	VFWJPAJTYJWERR-SGRUVBNTSA-N	No	-5.6	351.96	0
5372720	Alloxazine			C10H6N4O2	C1=CC=C2C(=C1)N=C3C(=N2)NC(=O)NC3=O	HAUGRYOERYOXHX-UHFFFAOYSA-N	No	0.4	214.049	0
4121	methyclothiazide	"C07765;D00656"	HMDB0014377	C9H11Cl2N3O4S2	CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl	CESYKOGBSMNBPD-UHFFFAOYSA-N	No	1.4	358.957	0
6438458	23-Demycinosyltylosin			C38H63NO13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)CO	ZVOOGERIHVAODX-QWWGUZMMSA-N	No	1	741.43	0
6324661	C18H17F3N2O3			C18H17F3N2O3	C1=CC(=CC(=C1)C(F)(F)F)C(=NOCCCCC(=O)O)C2=CN=CC=C2	GLLPUTYLZIKEGF-QJOMJCCJSA-N	No	3.9	366.119	0
439710	alpha-L-Rhamnose	C02476		C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-HGVZOGFYSA-N	No	-2.1	164.068	0
169408	Pglu-his			C11H14N4O4	C1CC(=O)NC1C(=O)NC(CC2C=NC=N2)C(=O)O	DDQCRHMAPMBAFL-ALKRTJFJSA-N	No	-1.7	266.102	0
10772	Coixol		HMDB0036582	C8H7NO3	COC1=CC2=C(C=C1)NC(=O)O2	MKMCJLMBVKHUMS-UHFFFAOYSA-N	No	1.1	165.043	0
107982	Dihydrocapsaicin	C16952	HMDB0038457	C18H29NO3	CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	XJQPQKLURWNAAH-UHFFFAOYSA-N	No	4.4	307.215	0
249778	[1,2,4]triazolo[4,3-a]pyrazine			C5H4N4	C1=CN2C=NN=C2C=N1	NVSPJDGXKBDYIZ-UHFFFAOYSA-N	No	0.1	120.044	0
82149	Noracycline			C42H56O2	CCC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4(C#C)O)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=CCCCC34	JFRPGRWPRUCLQL-TWYXDQSVSA-N	Yes	NA	592.428	0
11306390	Compound E			C27H24F2N4O3	CC(C(=O)NC1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F	JNGZXGGOCLZBFB-IVCQMTBJSA-N	No	3.6	490.182	0
155354	zinc acexamate	D07558		C16H28N2O6Zn	CC(=O)NCCCCCC(=O)[O-].CC(=O)NCCCCCC(=O)[O-].[Zn+2]	GEVJDDLLVRRIOL-UHFFFAOYSA-L	Yes	NA	408.124	0
13615995	1,4,8,11-Tetraoxacyclotetradecane			C10H20O4	C1COCCOCCCOCCOC1	PVDDBYSFGBWICV-UHFFFAOYSA-N	No	0.1	204.136	0
130802	5H-Pyrido[4,3-b]indole			C11H8N2	C1=CC=C2C(=C1)C3=C(N2)C=CN=C3	RDMFHRSPDKWERA-UHFFFAOYSA-N	No	2.3	168.069	0
134973	33162-17-3			C13H20Cl2N2	CC1=CC2=C(C=C1)NC3C2CN(CC3)C.Cl.Cl	XWLFAMANDIWUKH-UHFFFAOYSA-N	Yes	NA	274.1	0
10418946	calcium metrizoate			C24H20CaI6N4O8	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.[Ca+2]	PPUUBZDQNSSJDN-UHFFFAOYSA-L	Yes	NA	1293.518	0
7459	p-Menthane		HMDB0031455	C10H20	CC1CCC(CC1)C(C)C	CFJYNSNXFXLKNS-UHFFFAOYSA-N	No	4.5	140.157	0
26447	(-)-Menthone	C00843	"HMDB0035162;HMDB0059864"	C10H18O	CC1CCC(C(=O)C1)C(C)C	NFLGAXVYCFJBMK-BDAKNGLRSA-N	No	2.7	154.136	0
9963367	D-Trp-Cys-Phe-D-Trp-Lys-Thr-Cys-Thr-NH2			C51H68N12O10S2	CC(C(C(=O)N)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CC4=CNC5=CC=CC=C54)N)O	LUKYXIOIDRIIBS-HBDUPASUSA-N	No	0.3	1072.462	0
101630908	127627-13-8			C31H42N10O8	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)C(CCCN=C(N)[NH-])NC(=O)C(CC3=CC=C(C=C3)O)[NH3+])C(=O)N	CQEKFKUITZRTPQ-ROHNOIKCSA-N	No	-1	682.319	0
6438134	KT-362			C26H32N2O7S	COC1=C(C=C(C=C1)CCNCCC(=O)N2CCCSC3=CC=CC=C32)OC.C(=CC(=O)O)C(=O)O	YIVXAQUBENUHJC-WLHGVMLRSA-N	Yes	NA	516.193	0
5282407	Flunarizine dihydrochloride	D01303		C26H28Cl2F2N2	C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl	RXKMOPXNWTYEHI-RDRKJGRWSA-N	Yes	NA	476.16	0
2245	aspoxicillin			C21H27N5O7S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C(CC(=O)NC)N)C(=O)O)C	BHELIUBJHYAEDK-UHFFFAOYSA-N	No	-3.4	493.163	0
125390	Lipo-pab			C15H19NO3S2	C1CSSC1CCCCC(=O)NC2=CC=C(C=C2)C(=O)O	NEBJBHGIXSLSNP-CYBMUJFWSA-N	No	2.5	325.081	0
123745	phosphocitrate			C6H9O10P	C(C(=O)O)C(CC(=O)O)(C(=O)O)OP(=O)(O)O	XTRHYDMWPCTCKN-UHFFFAOYSA-N	No	-3.1	271.993	0
53481412	7 alpha,26-Dihydroxy-4-cholesten-3-one		HMDB0012459	C27H44O3	CC(CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C)CO	KVJVJJWIEXCECB-JZGXDVPNSA-N	No	5.9	416.329	0
122125	Lomerizine hydrochloride	D02633		C27H32Cl2F2N2O3	COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC.Cl.Cl	LOGVKVSFYBBUAJ-UHFFFAOYSA-N	Yes	NA	540.176	0
137675	1-Hexyl radical			C6H13	CCCCC[CH2]	PQGAHNJECSVDEI-UHFFFAOYSA-N	No	3.9	85.102	0
23673835	METHYL ORANGE			C14H14N3NaO3S	CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]	STZCRXQWRGQSJD-UHFFFAOYSA-M	Yes	NA	327.065	0
13289	840-97-1	C01657		C13H17NO4	CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C	SKAWDTAMLOJQNK-LBPRGKRZSA-N	No	0.7	251.116	0
10463634	Vintriptol			C56H68N6O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC)O)O)CC)OC)C(=O)OC)O	IQDSXWRQCKDBMW-NSFJATOBSA-N	No	5.5	968.505	0
23942	Praseodymium			Pr	[Pr]	PUDIUYLPXJFUGB-UHFFFAOYSA-N	No	NA	140.908	0
439900	3alpha-Hydroxysteroid	C03072		C19H32O	CC12CCCC1C3CCC4CC(CCC4(C3CC2)C)O	DJTOLSNIKJIDFF-SJURODHESA-N	No	5.9	276.245	0
3047134	WK 23			C17H22N4O4	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(CCC(=O)N)C(=O)OC	IVNMQXRMRGXFPD-ZDUSSCGKSA-N	No	1.3	346.164	0
11844	2,3-DICHLOROANILINE			C6H5Cl2N	C1=CC(=C(C(=C1)Cl)Cl)N	BRPSAOUFIJSKOT-UHFFFAOYSA-N	No	2.9	160.98	0
7262	2,5-DICHLOROANILINE	C14712		C6H5Cl2N	C1=CC(=C(C=C1Cl)N)Cl	AVYGCQXNNJPXSS-UHFFFAOYSA-N	No	2.9	160.98	0
123664	76684-89-4			C15H26N2O5	CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1C(O1)C(=O)O	SCMSYZJDIQPSDI-SRVKXCTJSA-N	No	1.6	314.184	0
86022	Epoxysuccinic acid			C4H4O5	C1(C(O1)C(=O)O)C(=O)O	DCEMCPAKSGRHCN-UHFFFAOYSA-N	No	-0.9	132.006	0
67480677	dihydroxy-4-pregnen-3-one			C21H32O3	CC12CCC3C(C1CCC2CC(O)O)CCC4=CC(=O)CCC34C	UFLWHTBTVLXINP-MCLXELGUSA-N	No	3.8	332.235	0
18628469	naphthylethylene diamine			C12H14N2	C1=CC=C2C(=C1)C=CC=C2C(CN)N	ZCUQOPGIJRGJDA-UHFFFAOYSA-N	No	1.1	186.116	0
5312126	KN-62			C38H35N5O6S2	CN(C(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7	RJVLFQBBRSMWHX-DHUJRADRSA-N	No	5.6	721.203	0
22844432	SCHEMBL33902			C22H31ClN6O4	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)C(=O)CCl	SQPGHTVMUUHPBZ-IKGGRYGDSA-N	No	-0.1	478.21	0
100228	Nitrobenzylthioformycin			C17H17N5O6S	C1=CC(=CC=C1CSC2=NC=NC3=C2C=NN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]	NSHWXIMQXLHUQU-VMUDFCTBSA-N	No	0.7	419.09	0
114854	1-Mpead			C19H23N5O4	CC(CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	RIRGCFBBHQEQQH-UVCRECLJSA-N	No	2	385.175	0
122108	Ribavirin 5'-triphosphate			C8H15N4O14P3	C1=NC(=NN1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C(=O)N	MMJOCKKLRMRSEQ-AFCXAGJDSA-N	No	-5.7	483.98	0
129735078	creatinine chloride			C4H6ClN3O	CN1C(C(=O)N=C1N)Cl	NXRHIQQZWHBYCR-UHFFFAOYSA-N	No	-0.5	147.02	0
25487	AMMONIUM IODIDE			H4IN	[NH4+].[I-]	UKFWSNCTAHXBQN-UHFFFAOYSA-N	Yes	NA	144.939	0
441128	Thienamycin	C06664		C11H16N2O4S	CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN)O	WKDDRNSBRWANNC-ATRFCDNQSA-N	No	-3	272.083	0
71717894	Co-Dergocrine Mesilate			C134H184N20O32S4	CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O.CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O.CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O.CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O	PBKVEOSEPXMKDN-LZHUFOCISA-N	Yes	NA	2714.23	0
6505314	N-Homocysteine thiolactonyl retinamide			C24H33NO2S	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2CCSC2=O)C)C	ZFLMWSDRGYCDJF-LYKFAKFTSA-N	No	6.7	399.223	0
101623934	Amobarbital N-glucoside			C17H28N2O9	CCC1(C(=O)NC(=O)N(C1=O)OC2C(C(C(C(O2)CO)O)O)O)CCC(C)C	OOTBLKJWADIDFM-LCKFBEBFSA-N	No	-0.1	404.179	0
3602	hexahydrosiladifenidol			C20H33NOSi	C1CCC(CC1)[Si](CCCN2CCCCC2)(C3=CC=CC=C3)O	QTBCATBNRIYMPB-UHFFFAOYSA-N	No	NA	331.233	0
69414	Octanamide			C8H17NO	CCCCCCCC(=O)N	LTHCSWBWNVGEFE-UHFFFAOYSA-N	No	2.4	143.131	0
182978	2-Ethyl-4-methylpentanamide			C8H17NO	CCC(CC(C)C)C(=O)N	YYLFIQFIGHGNFN-UHFFFAOYSA-N	No	1.7	143.131	0
181100	2,2-dimethylhexanamide			C8H17NO	CCCCC(C)(C)C(=O)N	BNZQGRBBUHRDHJ-UHFFFAOYSA-N	No	2	143.131	0
164132	NB-355			C14H19NO5	CC(C)(C)C(=O)OC1=C(C=C(C=C1)CC(C(=O)O)N)O	YEWQCSYEZLTGNS-VIFPVBQESA-N	No	-1.2	281.126	0
14756454	O-pivaloyl-l-tyrosine			C14H19NO4	CC(C)(C)C(=O)OC1=CC=C(C=C1)CC(C(=O)O)N	VFKWENDNKAOJMQ-NSHDSACASA-N	No	0	265.131	0
4540	2886-65-9		HMDB0061161	C15H10ClFN2O	C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F	UVCOILFBWYKHHB-UHFFFAOYSA-N	No	2.7	288.047	0
5353631	fostriecin			C19H27O9P	CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)O)O	ZMQRJWIYMXZORG-CVMFKEHVSA-N	No	-0.5	430.139	0
171631	58086-67-2			C13H14FNO3S	CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1F	HQWDKLAIDBOLFE-UHFFFAOYSA-M	Yes	NA	283.068	0
7267	2,5-DIMETHYLPHENOL		HMDB0030540	C8H10O	CC1=CC(=C(C=C1)C)O	NKTOLZVEWDHZMU-UHFFFAOYSA-N	No	2.3	122.073	0
160870	Oxazepam glucuronide		HMDB0041969	C21H19ClN2O8	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OC4C(C(C(C(O4)C(=O)O)O)O)O	FIKQKGFUBZQEBL-IFBJMGMISA-N	No	1.1	462.083	0
3045346	FC 27			C13H20N2O	CCN(CC)C(=O)CCNC1=CC=CC=C1	XTOBNDGIIVPARK-UHFFFAOYSA-N	No	2.6	220.158	0
171264	3-(Cystein-S-yl)paracetamol		HMDB0240217	C11H14N2O4S	CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)O)N	LLHICPSCVFRWDT-QMMMGPOBSA-N	No	-2.3	270.067	0
200415	2034-61-9			C10H12O4	CC(C(=O)C1=CC(=C(C=C1)O)OC)O	XADGCRVOLDLTQY-UHFFFAOYSA-N	No	0.3	196.074	0
30543	3,5-Diisopropylsalicylic acid			C13H18O3	CC(C)C1=CC(=C(C(=C1)C(=O)O)O)C(C)C	XUFUYOGWFZSHGE-UHFFFAOYSA-N	No	5.5	222.126	0
4970	protopine	C05189	HMDB0003920	C20H19NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3	GPTFURBXHJWNHR-UHFFFAOYSA-N	No	2.8	353.126	0
65905	Rociclovir			C15H25N5O3	CC(C)OCC(COC(C)C)OCN1C=NC2=CN=C(N=C21)N	FBHWXSOQXQBXER-UHFFFAOYSA-N	No	1	323.196	0
511883	AC1LADGM			C15H27N5O3	CC(C)OCC(COC(C)C)OCN1C=NC2=C1NC(=NC2)N	ZCEKLNJDAIPWOS-UHFFFAOYSA-N	No	-0.1	325.211	0
57449004	methanesulfonate hydrate			CH6O4S	CS(=O)(=O)O.O	OIXMUQLVDNPHNS-UHFFFAOYSA-N	Yes	NA	113.999	0
25289	Orthoperiodic acid		HMDB0034831	H5IO6	OI(=O)(O)(O)(O)O	TWLXDPFBEPBAQB-UHFFFAOYSA-N	No	-2.1	227.913	0
24425	CHROMIC ACID			CrH2O4	O[Cr](=O)(=O)O	KRVSOGSZCMJSLX-UHFFFAOYSA-L	No	NA	117.936	0
44293845	C14H10CuO6			C14H12CuO6	C1=CC=C(C(=C1)C(=O)O)O.C1=CC=C(C(=C1)C(=O)O)O.[Cu]	MQYFHAYWEAQXLV-UHFFFAOYSA-N	Yes	NA	338.993	0
737155	Thionicotinamide			C6H6N2S	C1=CC(=CN=C1)C(=S)N	XQWBMZWDJAZPPX-UHFFFAOYSA-N	No	0.7	138.025	0
3081386	Thio-NAD			C21H27N7O13P2S	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)[O-])C(=S)N	CXONXVMMINSQBV-NNYOXOHSSA-N	No	-4.2	679.086	0
23674256	N-0164			C29H25ClNaO4P	C1=CC=C(C=C1)CC(CC2=CC=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)OP(=O)(CC4=CC=CC=C4)[O-].[Na+]	RIYADZCUQWEJEP-UHFFFAOYSA-M	Yes	NA	526.108	0
361994	Benzimidazole derivative			C15H11FN2S	C1C2=NC3=CC=CC=C3N2C(S1)C4=CC=C(C=C4)F	TUEVGHMVASKCCE-UHFFFAOYSA-N	No	3.5	270.063	0
4847	Pirenperone	D05495		C23H24FN3O2	CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F	HXCNRYXBZNHDNE-UHFFFAOYSA-N	No	2.6	393.185	0
16129620	SERMORELIN	"C08192;D08509"		C149H246N44O42S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	WGWPRVFKDLAUQJ-UHFFFAOYSA-N	No	-12.1	3356.822	0
71248	Taltrimide			C13H16N2O4S	CC(C)NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2C1=O	NZKNHIQZWSVJGP-UHFFFAOYSA-N	No	1.4	296.083	0
4475	Nargoline			C24H26BrN3O3	CN1CC(CC2(C1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br	YSEXMKHXIOCEJA-UHFFFAOYSA-N	No	3.2	483.116	0
119304	BW 245C			C19H32N2O5	C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O	ZIDQIOZJEJFMOH-UHFFFAOYSA-N	No	2.9	368.231	0
135518164	8-Aminoguanosine			C10H14N6O5	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2N)O)O)O	FNXPTCITVCRFRK-UMMCILCDSA-N	No	-2.2	298.103	0
86480	Calcium valproate	D08667		C16H30CaO4	CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Ca+2]	PIZHURYFCSGTJX-UHFFFAOYSA-L	Yes	NA	326.177	0
5251503	Noxytiolin	D07426		C3H8N2OS	CNC(=S)NCO	JLMHZVYLAQPMOZ-UHFFFAOYSA-N	No	-0.6	120.036	0
6918160	FEDOTOZINE			C22H31NO4	CCC(COCC1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C	MVKIWCDXKCUDEH-QFIPXVFZSA-N	No	3.8	373.225	0
68863	Bornaprolol			C19H29NO2	CC(C)NCC(COC1=CC=CC=C1C2CC3CCC2C3)O	NACJSVRGPPMZRS-UHFFFAOYSA-N	No	4.2	303.22	0
92222	D-Dopa			C9H11NO4	C1=CC(=C(C=C1CC(C(=O)O)N)O)O	WTDRDQBEARUVNC-ZCFIWIBFSA-N	No	-2.7	197.069	0
23678750	SODIUM ACETOACETATE			C4H5NaO3	CC(=O)CC(=O)[O-].[Na+]	UAKCMIIOSJFOTD-UHFFFAOYSA-M	Yes	NA	124.014	0
24762	2-Hydroxyethyl stearate	D01542	HMDB0032477	C20H40O3	CCCCCCCCCCCCCCCCCC(=O)OCCO	RFVNOJDQRGSOEL-UHFFFAOYSA-N	No	7.8	328.298	0
3189	ethyl 3-({4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}carbamoyl)oxirane-2-carboxylate			C17H30N2O5	CCOC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)NCCC(C)C	SRVFFFJZQVENJC-UHFFFAOYSA-N	No	2.3	342.215	0
5804	THYROPROPIC ACID			C15H11I3O4	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CCC(=O)O)I)I)O	VRORTNGXAKZJML-UHFFFAOYSA-N	No	4.8	635.779	0
151510	Isopropyl-diiodothyronine			C18H19I2NO4	CC(C)C(CC1=CC=C(C=C1)OC2=CC=C(C=C2)O)(C(=O)O)N(I)I	GJNQSKLKJVPWIR-GOSISDBHSA-N	No	2.6	566.94	0
31408	Nopol		HMDB0030002	C11H18O	CC1(C2CC=C(C1C2)CCO)C	ROKSAUSPJGWCSM-UHFFFAOYSA-N	No	2.1	166.136	0
3083120	Dakh peptide			C47H62N10O13	CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C5CCC(=O)N5	VQOWCJDEBVVPAZ-ZNRROHQQSA-N	No	-0.8	974.45	0
135458	Benz(a)anthracen-1-ol			C18H12O	C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C(=CC=C4)O	PBPCCBLJHAAYFD-UHFFFAOYSA-N	No	5.4	244.089	0
100682	SPDP			C12H12N2O4S2	C1CC(=O)N(C1=O)OC(=O)CCSSC2=CC=CC=N2	JWDFQMWEFLOOED-UHFFFAOYSA-N	No	0.7	312.024	0
10486599	Desenkephalin-gamma-endorphin			C56H98N14O21	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)N	IBMGLBKMRBRJJT-ULPIOVISSA-N	No	-10	1302.703	0
69666	1-Methyl-1,2,3,6-tetrahydropyridine			C6H11N	CN1CCC=CC1	AUFIRGPROMANKW-UHFFFAOYSA-N	No	1	97.089	0
5091655	55750-63-5			C14H16N2O6	C1CC(=O)N(C1=O)OC(=O)CCCCCN2C(=O)C=CC2=O	VLARLSIGSPVYHX-UHFFFAOYSA-N	No	-0.5	308.101	0
13187	2-NONANONE		HMDB0031266	C9H18O	CCCCCCCC(=O)C	VKCYHJWLYTUGCC-UHFFFAOYSA-N	No	3.1	142.136	0
12202	5-NONANOL			C9H20O	CCCCC(CCCC)O	FCBBRODPXVPZAH-UHFFFAOYSA-N	No	3.2	144.151	0
63365	B 149			C15H13ClN2O2	CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3O.Cl	KXZZYLFYQXKXEC-UHFFFAOYSA-N	Yes	NA	288.067	0
444288	argininal			C6H14N4O	C(CC(C=O)N)CN=C(N)N	QJYRUYURLPTHLR-YFKPBYRVSA-N	No	-2	158.117	0
54010763	argininal semicarbazone			C7H17N7O	C(CC(C=NNC(=O)N)N)CN=C(N)N	KSECIBCSWHGRJK-YFKPBYRVSA-N	No	-2.8	215.149	0
80289	Benzamidine hydrochloride			C7H9ClN2	C1=CC=C(C=C1)C(=N)N.Cl	LZCZIHQBSCVGRD-UHFFFAOYSA-N	Yes	NA	156.045	0
2762	cinoxacin	"C08052;D00872"	HMDB0014965	C12H10N2O5	CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3	VDUWPHTZYNWKRN-UHFFFAOYSA-N	No	2.1	262.059	0
6809	PHTHALIMIDE			C8H5NO2	C1=CC=C2C(=C1)C(=O)NC2=O	XKJCHHZQLQNZHY-UHFFFAOYSA-N	No	1.1	147.032	0
286514	Diphenimide			C14H9NO2	C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)NC2=O	CHEIXKXUYLUNQK-UHFFFAOYSA-N	No	2.2	223.063	0
5324285	2-butanone semicarbazone			C5H11N3O	CCC(=NNC(=O)N)C	TYLYPMBEMALHLV-DAXSKMNVSA-N	No	-0.4	129.09	0
17531	Azinphos-ethyl	C18644		C12H16N3O3PS2	CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1	RQVGAIADHNPSME-UHFFFAOYSA-N	No	3.4	345.037	0
65558	Wander			C26H23ClN6O2	C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCN5)Cl	UJQGBYRKCZQJJS-UHFFFAOYSA-N	No	2.1	486.157	0
65302	Inositol hexasulfate			C6H12O24S6	C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O	NBTMNFYXJYCQHQ-UHFFFAOYSA-N	No	-6	659.804	0
116545	4'-Hydroxydiclofenac		HMDB0013974	C14H11Cl2NO3	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl	KGVXVPRLBMWZLG-UHFFFAOYSA-N	No	3.7	311.012	0
19670	Dodeconium			C38H78Cl2N2O4	CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-]	XINQFOMFQFGGCQ-UHFFFAOYSA-L	Yes	NA	696.534	0
69711	5-Fluoroorotic acid			C5H3FN2O4	C1(=C(NC(=O)NC1=O)C(=O)O)F	SEHFUALWMUWDKS-UHFFFAOYSA-N	No	-0.9	174.008	0
3945	lobeline			C22H27NO2	CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O	MXYUKLILVYORSK-UHFFFAOYSA-N	No	3.8	337.204	0
1491	2,4-dihydroxybenzoic acid		HMDB0029666	C7H6O4	C1=CC(=C(C=C1O)O)C(=O)O	UIAFKZKHHVMJGS-UHFFFAOYSA-N	No	1.6	154.027	0
3031714	AC1MHSNK			C16H13N3O3	CC1=C(C=CC=C1[N+](=O)[O-])N2C(=NC3=CC=CC=C3C2=O)C	JYEBDZDPMICYRT-UHFFFAOYSA-N	No	2.3	295.096	0
6269	4-Methylbenzenesulfonamide	C14412		C7H9NO2S	CC1=CC=C(C=C1)S(=O)(=O)N	LMYRWZFENFIFIT-UHFFFAOYSA-N	No	0.8	171.035	0
129949	123317-51-1			C23H33N5O10	C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O	SQWOBSHRAUJBNP-UHFFFAOYSA-N	No	-8.7	539.223	0
64641	Naticardina	D00643		C26H34N2O9	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.C(=O)C(C(C(C(C(=O)O)O)O)O)O	KUTGSSTVCUKONV-JWVVETNKSA-N	Yes	NA	518.226	0
3084049	Healon			C28H44N2NaO23+	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)C)O)O.[Na+]	YWIVKILSMZOHHF-QJZPQSOGSA-N	Yes	NA	799.223	1
156295	UNII-4HB8OU08NH			C21H29N3O	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	UVTNFZQICZKOEM-NRFANRHFSA-N	No	3.2	339.231	0
25245437	VIOMYCIN			C25H46N13O10+3	C1C([NH+]=C(NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCC[NH3+])[NH3+]	GXFAIFRPOKBQRV-GHXCTMGLSA-Q	No	-7	688.349	3
119127	R-Mephenytoin			C12H14N2O2	CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2	GMHKMTDVRCWUDX-GFCCVEGCSA-N	No	1.5	218.106	0
197343	Diperdipine			C24H32ClN3O6	CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN3CCCCC3)C)C.Cl	GRDAOFITFJWKFJ-UHFFFAOYSA-N	Yes	NA	493.198	0
23670510	Phenethicillin potassium salt			C17H19KN2O5S	CC(C(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)[O-])OC3=CC=CC=C3.[K+]	ORMNNUPLFAPCFD-MPQOODJTSA-M	Yes	NA	402.065	0
6451240	Aluminium chloride anhydrous			AlCl3	[Al+3].[Cl-].[Cl-].[Cl-]	VSCWAEJMTAWNJL-UHFFFAOYSA-K	Yes	NA	131.888	0
10321153	N-palmitoyl tryptophan			C27H42N2O3	CCCCCCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O	YFPVRCYDDXYINM-VWLOTQADSA-N	No	7.9	442.32	0
151842	13-Hydroxydocosanoic acid	C03049		C22H44O3	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O	BYCZEMFWXYCUSJ-UHFFFAOYSA-N	No	7.7	356.329	0
5280760	Dhhpba	C05200	HMDB0001063	C37H54O4	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC(=C1)C(=O)O)O)O)C)C)C)C)C)C	VEPICJBQCOUQPI-IRVXXIIISA-N	No	11.9	562.402	0
53477842	Cervonyl carnitine		HMDB0006510	C29H45NO4	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	WLLMYDQRCSWAST-BUHCESQUSA-N	No	6.8	471.335	0
53477933	CDP-DG(18:1(11Z)/18:2(9Z,12Z))		HMDB0006990	C48H83N3O15P2	CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	YGZYGQXACNZDAJ-KVGNFNSDSA-N	No	9.3	1003.53	0
53478675	PC(16:0/P-18:1(11Z))		HMDB0007996	C42H82NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC=CCCCCCCCCC=CCCCCCC	MPQGNHKVOVYEEN-RTVLTNFHSA-N	No	14.2	743.583	0
52922925	PC(18:4(6Z,9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))		HMDB0008246	C46H76NO8P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	YRFDBIBHTTWAQU-VBGRONELSA-N	No	10.7	801.531	0
9546800	PE(16:0/20:4(5Z,8Z,11Z,14Z))		HMDB0008937	C41H74NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	DRIVXEVMDWCWLI-CAQMIEAISA-N	No	9.4	739.515	0
53479643	PE(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0009045	C45H76NO8P	CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	MIEYBHWKRILIAE-JUUZHAOZSA-N	No	9.5	789.531	0
53479712	GPEtn(20:0/22:5n3)		HMDB0009242	C47H84NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC	YALHDMNTTOMEOD-RWUWYPOTSA-N	No	12	821.593	0
53480122	PIP(16:0/18:1n7)		HMDB0009924	C43H82O16P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCC	ADNOEWQILXJUAP-KZIPDRLFSA-N	No	9.3	916.508	0
52924045	LysoPC(18:3(6Z,9Z,12Z))		HMDB0010387	C26H48NO7P	CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	MRTUWVDDQVMUCR-ACHCNROVSA-N	No	4.3	517.317	0
53480781	1-(1-enyl-vaccenoyl)-2-docosahexaenoyl-sn-glycero-3-phosphocholine		HMDB0011295	C48H82NO7P	CCCCCCC=CCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	PTORLBABCFQDMJ-DETGKXMDSA-N	No	13.2	815.583	0
52925039	PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0011460	C45H76NO7P	CCCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	UKPNUUDYLNCIOE-IZHHWLPXSA-N	No	10	773.536	0
52925129	PE(16:1(9Z)/0:0)		HMDB0011504	C21H42NO7P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	DSOWUEHXZJUNID-WHXUGTBJSA-N	No	1.4	451.27	0
52925214	PS(14:0/20:3(8Z,11Z,14Z))		HMDB0012338	C40H72NO10P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCC=CCC=CCC=CCCCCC	FGWZGYGIIUCSFO-HNOMVOJUSA-N	No	8.7	757.489	0
46891805	Phosphatidylserine(38:6)		HMDB0012362	C44H74NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	PWBBJQOVCTWPIM-FAYDGCQZSA-N	No	9	807.505	0
9547190	CDP-DG(16:0/18:1(11Z))			C46H83N3O15P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCC=CCCCCCC	SUOOPPGQEZMSRO-PAKZJQHWSA-N	No	9.8	979.53	0
5283470	1-(11E-octadecenoyl)-2-hexadecanoyl-sn-glycerol			C37H70O5	CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCC	GSEVZLBSIOIEFK-AAOCECEDSA-N	No	14.2	594.522	0
24778826	PC(18:0/18:2(10Z,12Z))			C44H84NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=CC=CCCCCC	GEBIVJZAMTZGNL-PQZYZDDCSA-N	No	14.2	785.593	0
52925136	PE(18:3(6Z,9Z,12Z)/0:0)		HMDB0011508	C23H42NO7P	CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)O	QULMFYLWLOKODU-CSLWLMPESA-N	No	1.1	475.27	0
52928408	PI(18:0/22:0)			C49H95O13P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	NIAJJVKCWZRHFB-AMNHAAHPSA-N	No	14.6	922.651	0
52928582	PI(P-20:0/19:1(9Z))			C48H91O12P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCCC	IVNODSBMCTWFSC-JNECISJDSA-N	No	13.6	890.625	0
52925300	PS(15:1(9Z)/22:4(7Z,10Z,13Z,16Z))			C43H74NO10P	CCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	RFOFBBVDTPFSGV-SNXYPVFASA-N	No	8.7	795.505	0
53480934	LPE(20:3)		HMDB0011485	C25H46NO7P	CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(CO)COP(=O)(O)OCCN	FJDVENKXPUIXRG-WMTBOZPISA-N	No	2.2	503.301	0
53479589	1-palmitoyl-2-osbondoyl-sn-glycero-3-phosphoethanolamine		HMDB0008944	C43H76NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC	VFGMWCSZLGEBAJ-OYUCTCCDSA-N	No	10	765.531	0
52928377	PI(20:0/18:0)			C47H91O13P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC	GHULCOOIZOAAGU-NMPFYRSUSA-N	No	13.5	894.62	0
52928395	PI(16:0/20:0)		HMDB0009785	C45H87O13P	CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	RWZGSUKHWVGIAM-KICCZPNWSA-N	No	12.4	866.588	0
24778694	PC(16:0/18:2(11Z,13Z))			C42H80NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CC=CCCCC	SRVZLYMJPFUQMZ-GAFNOKDPSA-N	No	13.2	757.562	0
52928621	PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)			C29H47O12P	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	NAVULVNLGJVPQU-SCVRUXGSSA-N	No	0.8	618.281	0
52927900	PI(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C50H85O13P	CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	JAZKBHTXTGGCHH-YVPPFLEWSA-N	No	10.9	924.573	0
53480952	LysoPE(20:4(8Z,11Z,14Z,17Z)/0:0)		HMDB0011518	C25H44NO7P	CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	JPNPIRVRGLGTRE-YSKCIPFOSA-N	No	1.5	501.286	0
52925753	PS(20:4(5Z,8Z,11Z,14Z)/21:0)			C47H84NO10P	CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N	YACAHTGMGBCAQA-CQGPZNNBSA-N	No	11.8	853.583	0
53480950	LysoPE(20:3(11Z,14Z,17Z)/0:0)		HMDB0011514	C25H46NO7P	CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	UEONHLLDVDPRRN-WCABUCBOSA-N	No	2.2	503.301	0
6439611	PC(16:0/18:4(9Z,11Z,13Z,15Z))			C42H76NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC=CC=CCC	HYSYCEDTDHZXNR-OSBDITORSA-N	No	12.3	753.531	0
52922711	PC(18:2(9Z,12Z)/14:0)		HMDB0008130	C40H76NO8P	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	IORKBJYFXXCDMP-GMGFYYQASA-N	No	11.8	729.531	0
52927898	PI(19:0/22:2(13Z,16Z))			C50H93O13P	CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	VHDZEGDMFLRWLS-LQYNKUMBSA-N	No	13.5	932.635	0
52925613	PS(19:1(9Z)/20:4(5Z,8Z,11Z,14Z))			C45H78NO10P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	RPLIGUADJKNWQR-MBYQFZCISA-N	No	9.8	823.536	0
9546824	PE(18:0/20:2(11Z,14Z))		HMDB0009000	C43H82NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCC=CCCCCC	WYDGEVICLIVPEG-JMMITYAOSA-N	No	11.9	771.578	0
52931175	SM(d18:2/20:1)			C43H83N2O6P	CCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCC=CCCC)O	FQFXBCWLAYNXID-OZGPODLMSA-N	No	12.6	754.599	0
52925943	PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0)			C47H80NO10P	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(C(=O)O)N	JNNQVGBQCBFXRU-ZZTWLFPRSA-N	No	10.6	849.552	0
52922805	PC(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))		HMDB0008180	C46H78NO8P	CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	KASIRUNIOLLCQR-GHZUFWHMSA-N	No	11.4	803.547	0
52925588	PS(19:0/22:4(7Z,10Z,13Z,16Z))			C47H84NO10P	CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	VQTWDUOUDJVBHP-MZVVFSQDSA-N	No	11.8	853.583	0
52929636	PA(O-18:0/20:4(5Z,8Z,11Z,14Z))			C41H75O7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	VYWAINFTJJSWHG-JFUPFWTBSA-N	No	13.6	710.525	0
52925620	PS(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C47H78NO10P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	NVXGQVRJRSRPBJ-LNZANBHBSA-N	No	9.7	847.536	0
53480612	PG(18:0/22:5(4Z,7Z,10Z,13Z,16Z))		HMDB0010612	C46H81O10P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC	BPQUVZVCLXWAQN-NITOSIMZSA-N	No	13	824.557	0
52926902	PG(20:4(5Z,8Z,11Z,14Z)/19:1(9Z))			C45H79O10P	CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(CO)O	PIIDYRYINNCRFL-MTWXUQMMSA-N	No	12	810.541	0
52931181	SM(d18:2/20:0)			C43H85N2O6P	CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCC=CCCC)O	AVRBPMOVOVMYAM-PQTKZFJVSA-N	No	13.5	756.615	0
24778816	PC(18:0/18:1(12Z))			C44H86NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC=CCCCCC	NJDZJIWWWAAALB-GCRXRFCISA-N	No	14.7	787.609	0
52928636	PA(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0115266	C47H81O8P	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	APVRUZYAJBXSFA-RWEKDQPZSA-N	No	15.3	804.567	0
52925583	PS(19:0/20:5(5Z,8Z,11Z,14Z,17Z))			C45H78NO10P	CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	HLRABRJJJITYBU-BJTWLIRWSA-N	No	10	823.536	0
24778699	PC(16:0/18:3(6Z,9Z,12Z))		HMDB0007974	C42H78NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC	CNNSEHUKQJCGTE-UPPWDXJYSA-N	No	12.2	755.547	0
52929591	PA(O-18:0/18:1(9Z))			C39H77O7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC	UTAXRZHTMSMOBS-CFFKTVTHSA-N	No	14.6	688.541	0
131750481	PIP(16:0/18:0)		HMDB0009923	C43H84O16P2	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O	WRYRQEZJZJDDMR-CILQWCOCSA-N	No	10.2	918.523	0
52931155	SM(d18:2/18:1)			C41H79N2O6P	CCCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCC=CCCC)O	YMTVMVYOUDDTQJ-UOMMIRHQSA-N	No	11.5	726.568	0
5283529	PA(18:0/20:4(5Z,8Z,11Z,14Z))		HMDB0114884	C41H73O8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	AXJKOPKPNZMCIN-GSEBOFAUSA-N	No	13.2	724.504	0
53480126	PIP(16:0/20:3n9)		HMDB0009929	C45H82O16P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCCCCCCCC	VOQFKPYODYTQPY-TZGNISLQSA-N	No	9	940.508	0
53479795	PE(20:4(5Z,8Z,11Z,14Z)/P-16:0)		HMDB0009411	C41H74NO7P	CCCCCCCCCCCCCCC=COC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN	BVLZMCLCCOLUNE-MAIXUNBTSA-N	No	10	723.52	0
52931217	N-(tetracosanoyl)-4E,14Z-sphingadienine-1-phosphocholine			C47H93N2O6P	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCC=CCCC)O	DACOGJMBYLZYDH-GXJPFUDISA-N	No	15.7	812.677	0
53480909	PE(P-18:1(9Z)/20:4(8Z,11Z,14Z,17Z))		HMDB0011452	C43H76NO7P	CCCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC	UIOPUEZHKHUYIV-ZAJUHDLGSA-N	No	10.1	749.536	0
53478673	PC(16:0/P-18:0)		HMDB0007995	C42H84NO7P	CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	ZHGQEEXMBLDUGR-LLLYXHGFSA-N	No	15.1	745.599	0
6321361	GlcCer(d18:1/24:0)		HMDB0004978	C48H93NO8	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O	POQRWMRXUOPCLD-AAAFHMTMSA-N	No	15.6	811.69	0
53480135	PIP(16:1n7/18:0)		HMDB0009940	C41H78O16P2	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O	QNYMBSGYJKWSEC-XLKALSDESA-N	No	8.2	888.477	0
52931215	SM(d18:2/24:1)			C47H91N2O6P	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCC=CCCC)O	TXFLWJQVQCDUDZ-BRUGZULGSA-N	No	14.7	810.661	0
42607456	PE(O-16:0/20:4(5Z,8Z,11Z,14Z))			C41H76NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	YGQNJBFCFNPRKR-FHXSHDTFSA-N	No	9.8	725.536	0
634760	(3beta,5alpha,6beta,24R)-Stigmastane-3,5,6-triol		HMDB0030014	C29H52O3	CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)C(C)C	VGSSUFQMXBFFTM-UHFFFAOYSA-N	No	7.8	448.392	0
10326579	Vitamin D3 palmitate			C43H74O2	CCCCCCCCCCCCCCCC(=O)OC1CCC(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)C)C)C1	FURKZYNGFYQYCT-FYJQBVBESA-N	No	15.9	622.569	0
11164295	CHEMBL244156			C23H36O3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC1CO1	ACYNJBAUKQMZDF-DOFZRALJSA-N	No	6.3	360.266	0
11754206	Vitamin D3 sulfoconjugate			C27H44O4S	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OS(=O)(=O)O)C	CAVKNZYPPDUUIT-YRZJJWOYSA-N	No	7.6	464.296	0
440222	13-(beta-D-glucosyloxy)docosanoic acid	C04103		C28H54O8	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)OC1C(C(C(C(O1)CO)O)O)O	MVSYTBQOJXSHFZ-SFOFOFCKSA-N	No	6.9	518.382	0
5283545	COENZYME Q4		HMDB0006710	C29H42O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	XGCJRRDNIMSYNC-INVBOZNNSA-N	No	8.3	454.308	0
46173442	Feruloylacetyl-CoA	C17741		C33H46N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=CC4=CC(=C(C=C4)O)OC)O	KBVPPTKWCRMUEW-KEJNSVKLSA-N	No	-4.1	985.173	0
22833586	3-trans,5-cis-Octadienoyl-CoA		HMDB0002185	C30H48N7O16P3S	CCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)CP(=O)(O)O)O	YHRBHCTXYJGORE-OHKXNCGGSA-N	No	-3.1	887.209	0
123952	NAADP			C21H27N6O18P3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)O	QOTXBMGJKFVZRD-HISDBWNOSA-N	No	-6.5	744.059	0
14389476	86288-11-1			C44H82NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	DUUSFCFZBREELS-LXDDVLOTSA-N	No	13	767.583	0
92094	delta-Tocopherol	C14151	HMDB0002902	C27H46O2	CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	GZIFEOYASATJEH-VHFRWLAGSA-N	No	10	402.35	0
121596235	gamma-CEHC glucuronide			C21H28O10	CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O	NOZSTAZEOBPSBY-LWNJIDTBSA-N	No	1.2	440.168	0
36573	ACESULFAME		HMDB0033585	C4H5NO4S	CC1=CC(=O)NS(=O)(=O)O1	YGCFIWIQZPHFLU-UHFFFAOYSA-N	No	-0.3	162.994	0
440667	DEHYDROASCORBIC ACID	C05422		C6H6O6	C(C(C1C(=O)C(=O)C(=O)O1)O)O	SBJKKFFYIZUCET-JLAZNSOCSA-N	No	-1	174.016	0
134819285	alpha-CEHC glucuronide		HMDB0062445	C22H30O10	CC1=C2C(=C(C(=C1C)OC3C(C(C(C(O3)C(=O)O)O)O)O)C)CCC(O2)(C)CCC(=O)O	MWDYOFPRWKTECC-XOIOWARXSA-N	No	1.6	454.184	0
1052	pyridoxamine	C00534	HMDB0001431	C8H12N2O2	CC1=NC=C(C(=C1O)CN)CO	NHZMQXZHNVQTQA-UHFFFAOYSA-N	No	-1	168.09	0
71485	Sucralose	C12285		C12H19Cl3O8	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O	BAQAVOSOZGMPRM-QBMZZYIRSA-N	No	-1.5	396.015	0
24778936	1-oleoyl-2-stearoyl-sn-glycero-3-phosphocholine		HMDB0008102	C44H86NO8P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	NMJCSTNQFYPVOR-VHONOUADSA-N	No	14.7	787.609	0
545567	2-Palmitodistearin		HMDB0044722	C55H106O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	ZGVGTPFSVCXVNJ-UHFFFAOYSA-N	No	24.1	862.799	0
25240371	UNII-9UXW7QRX4L			C57H102O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	JTMWOTXEVWLTTO-YKZMILTLSA-N	No	21.7	882.768	0
71728460	TAG(56:5)			C59H104O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	XUUHPWSOYFOVQP-HRUNZMBRSA-N	No	22.4	908.783	0
122228	Pyrraline			C12H18N2O4	C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO	VTYFITADLSVOAS-NSHDSACASA-N	No	-3	254.127	0
71749152	MG-H1			C10H17N3O3	CC1C=C(NC1=O)NCCCC(C(=O)O)N	TTXBVYGDJQCBCQ-MLWJPKLSSA-N	No	-2.5	227.127	0
92827	21-Deoxycortisol	C05497		C21H30O4	CC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O	LCZBQMKVFQNSJR-UJPCIWJBSA-N	No	1.7	346.214	0
547	3,4-Dihydroxyphenylacetic acid	C01161	HMDB0001336	C8H8O4	C1=CC(=C(C=C1CC(=O)O)O)O	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	No	0.5	168.042	0
86	2-Amino-3-hydroxybenzoic acid	C00632	HMDB0001476	C7H7NO3	C1=CC(=C(C(=C1)O)N)C(=O)O	WJXSWCUQABXPFS-UHFFFAOYSA-N	No	0.9	153.043	0
12284	3-METHYLGLUTARIC ACID		HMDB0000752	C6H10O4	CC(CC(=O)O)CC(=O)O	XJMMNTGIMDZPMU-UHFFFAOYSA-N	No	0.1	146.058	0
439902	4-Hydroxy-L-glutamic acid	C03079		C5H9NO5	C(C(C(=O)O)N)C(C(=O)O)O	HBDWQSHEVMSFGY-SCQFTWEKSA-N	No	-4.1	163.048	0
94312	5,6-Dihydrouridine		HMDB0000497	C9H14N2O6	C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	ZPTBLXKRQACLCR-XVFCMESISA-N	No	-2.1	246.085	0
137	5-Aminolevulinic acid	"C00430;D07567"	HMDB0001149	C5H9NO3	C(CC(=O)O)C(=O)CN	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	No	-3.8	131.058	0
91493	6-phosphogluconic acid	C00345	HMDB0001316	C6H13O10P	C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O	BIRSGZKFKXLSJQ-SQOUGZDYSA-N	No	-4.5	276.025	0
5957	Adenosine triphosphate	"C00002;D08646"	HMDB0000538	C10H16N5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	ZKHQWZAMYRWXGA-KQYNXXCUSA-N	No	-5.7	506.996	0
5839	ALDOSTERONE	"C01780;D10528"		C21H28O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O	PQSUYGKTWSAVDQ-ZVIOFETBSA-N	No	1.1	360.194	0
16950	ARGININOSUCCINIC ACID	C03406	HMDB0000052	C10H18N4O6	C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O	KDZOASGQNOPSCU-WDSKDSINSA-N	No	-4.7	290.123	0
135398729	biopterin	C06313		C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O	LHQIJBMDNUYRAM-UHFFFAOYSA-N	No	-2.4	237.086	0
2893	cyclandelate	D00286	HMDB0015586	C17H24O3	CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O	WZHCOOQXZCIUNC-UHFFFAOYSA-N	No	4.2	276.173	0
8298	3,3,5-TRIMETHYLCYCLOHEXANOL		HMDB0029557	C9H18O	CC1CC(CC(C1)(C)C)O	BRRVXFOKWJKTGG-UHFFFAOYSA-N	No	2.6	142.136	0
72512	9-Methoxyellipticine			C18H16N2O	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=C(N2)C=CC(=C4)OC	BKRMCDAOAQWNTG-UHFFFAOYSA-N	No	4.8	276.126	0
73395	Neohesperidin			C28H34O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O	ARGKVCXINMKCAZ-QGFYHPQASA-N	No	-0.5	610.19	0
30231	neohesperidin dihydrochalcone			C28H36O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O	ITVGXXMINPYUHD-CUVHLRMHSA-N	No	-0.3	612.205	0
91932559	Syrups, corn, hydrogenated			C18H34O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(CO)O)O)CO)O)O)O)O	XJCCHWKNFMUJFE-LHGMTSDLSA-N	No	-7.4	506.185	0
418	3,5-Cyclohexadiene-1,2-diol			C6H8O2	C1=CC(C(C=C1)O)O	YDRSQRPHLBEPTP-UHFFFAOYSA-N	No	-0.1	112.052	0
90674458	CHEMBL3250454			C58H85N15O15	CC(C)CC(C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CC3=CN=CN3)NC(=O)C(C(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	FGFFPJZHERFOOF-YJEDQJPWSA-N	No	-2.3	1231.635	0
3084520	Bradykinin potentiator B			C56H91N15O13	CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)CNC(=O)C6CCC(=O)N6	JXGBFZMUUPNIBD-UHFFFAOYSA-N	No	-3.3	1181.692	0
53925	V 315			C15H22Cl2N2O	CC1CCCC[NH+]1CC(=O)NC2=C(C=CC=C2Cl)C.[Cl-]	MZJVBBMILYWYPO-UHFFFAOYSA-N	Yes	NA	316.111	0
5890	Hypertensine	D02939		C49H70N14O11	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)N	JYPVVOOBQVVUQV-UHFFFAOYSA-N	No	-2.7	1030.535	0
10100906	Delphinidin 3,5-diglucoside	C16312	HMDB0030693	C27H31O17+	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	XCTGXGVGJYACEI-LCENJUANSA-O	No	NA	627.156	1
135517418	Pyrimidoxime			C13H18Br2N4O	C[N+]1=CN(C=C1)CCC[N+]2=CC=C(C=C2)C=NO.[Br-].[Br-]	FGJDSCAOLSJOIV-UHFFFAOYSA-M	Yes	NA	405.983	0
13395	Pyridine-2-aldoxime			C6H6N2O	C1=CC=NC(=C1)C=NO	MTFJSAGADRTKCI-UHFFFAOYSA-N	No	0.7	122.048	0
5324279	Acetaldoxime		HMDB0003656	C2H5NO	CC=NO	FZENGILVLUJGJX-NSCUHMNNSA-N	No	-0.1	59.037	0
6439657	13-cis-Etretinate			C23H30O3	CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C	HQMNCQVAMBCHCO-RAZVQKLASA-N	No	6.8	354.219	0
86543	3,20-Dioxopregn-4-en-17-yl acetate			C23H32O4	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C	VTHUYJIXSMGYOQ-UHFFFAOYSA-N	No	3.7	372.23	0
89468	gamma-Oryzanol			C40H58O4	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C	FODTZLFLDFKIQH-UHFFFAOYSA-N	No	12.1	602.434	0
193699	Histidylprolineamide			C11H17N5O2	C1CC(N(C1)C(=O)C(CC2=CN=CN2)N)C(=O)N	BVQMQRWLLWQCLL-IUCAKERBSA-N	No	-2.2	251.138	0
129718642	l-histidyl-l-prolinamide dihydrate			C11H21N5O4	C1CC(N(C1)C(=O)C(CC2=CN=CN2)N)C(=O)N.O.O	VQRWWWVXWJUZDP-CDEWPDHBSA-N	Yes	NA	287.159	0
6311652	AC1O3PJ6			C20H20O3	CC(C)(C)C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)C(=O)O	RMOWCLCULQBBTP-AWNIVKPZSA-N	No	4.9	308.141	0
78579	Monomethyl carbonate			C2H4O3	COC(=O)O	CXHHBNMLPJOKQD-UHFFFAOYSA-N	No	0.2	76.016	0
4968	Pglu-his-pro			C16H21N5O5	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)O	ITYONPBTNRIEBA-UHFFFAOYSA-N	No	-1.8	363.154	0
21888462	Menotrophin			C9H18O	CC(C)(C)CCCCC=O	CBUWTGCATVNMJE-UHFFFAOYSA-N	No	3	142.136	0
32327	ALGESTONE ACETOPHENIDE			C29H36O4	CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6	AHBKIEXBQNRDNL-JRLVXNONSA-N	No	4.6	448.261	0
21070	ESTRADIOL ENANTHATE	D04064		C25H36O3	CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	RFWTZQAOOLFXAY-BZDYCCQFSA-N	No	7	384.266	0
36119	sisomicin	"C00494;D02544"		C19H37N5O7	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O	URWAJWIAIPFPJE-YFMIWBNJSA-N	No	-5.1	447.269	0
19758067	19-hydroxyeicosatetraenoic acid			C20H32O3	CC(CCCCCCCCCC=CC=CC=CC=CC(=O)O)O	TYOOWNNSOCLYEI-DHIOLEBQSA-N	No	6.2	320.235	0
4503	Nitr-5			C31H31N3O15	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C(C3=CC4=C(C=C3[N+](=O)[O-])OCO4)O)N(CC(=O)O)CC(=O)O	SQBFKIHOMAMLEJ-UHFFFAOYSA-N	No	3	685.176	0
60911	IOSIMIDE			C21H30I3N3O9	C(CO)N(CCO)C(=O)C1=C(C(=C(C(=C1I)C(=O)N(CCO)CCO)I)C(=O)N(CCO)CCO)I	KZYHGCLDUQBASN-UHFFFAOYSA-N	No	-1.9	848.912	0
65656	Parcetasal			C17H15NO5	CC(=O)NC1=CC=C(C=C1)OC2(OC3=CC=CC=C3C(=O)O2)C	ZAPRLADYRFPQSH-UHFFFAOYSA-N	No	2.8	313.095	0
4854	Piroheptine	D08395		C22H25N	CCN1CCC(=C2C3=CC=CC=C3CCC4=CC=CC=C42)C1C	NKJQZSDCCLDOQH-UHFFFAOYSA-N	No	4.4	303.199	0
135616736	Guanosine, 8-(2-amino-9H-fluoren-9-yl)-			C23H22N6O5	C1=CC=C2C3=C(C=C(C=C3)N)C(C2=C1)C4=NC5=C(N4C6C(C(C(O6)CO)O)O)N=C(NC5=O)N	WULYBXFRWOMXMT-FUUWHPIJSA-N	No	-0.3	462.165	0
134825039	Glu-Asp-Gly-Lys-Lys-Phe-Asp			C36H55N9O14	C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N	YEHXCIOJUGQUIU-FRSCJGFNSA-N	No	-10.6	837.387	0
150556	4-Acridinecarboxamide, N-(2-(diethylamino)ethyl)-			C20H23N3O	CCN(CC)CCNC(=O)C1=CC=CC2=CC3=CC=CC=C3N=C21	SKQPFYLJFZBUFL-UHFFFAOYSA-N	No	4	321.184	0
1274465	Scopine			C8H13NO2	CN1C2CC(CC1C3C2O3)O	FIMXSEMBHGTNKT-UPGAHCIJSA-N	No	-0.2	155.095	0
134301	83554-62-5			C39H72O8	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)O	XIIQDZOQBSLDBF-UHFFFAOYSA-N	No	14	668.523	0
255	645-15-8	C03779		C12H9N2O8P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]	MHSVUSZEHNVFKW-UHFFFAOYSA-N	No	1	340.01	0
86277930	Aldactacine			C35H46ClN3O8S4	CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C.C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	USEWNOGBXUWCFH-FXFKJASFSA-N	Yes	NA	799.186	0
25077179	D-Tryptophan-LH-RH			C64H82N18O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	VXKHXGOKWPXYNA-UHFFFAOYSA-N	No	-0.3	1310.631	0
550942	14691-88-4			C9H19N2O	CC1(CC(CC(N1[O])(C)C)N)C	XUXUHDYTLNCYQQ-UHFFFAOYSA-N	No	0.6	171.15	0
3153	ADTN			C10H13NO2	C1CC2=CC(=C(C=C2CC1N)O)O	ASXGAOFCKGHGMF-UHFFFAOYSA-N	No	1.4	179.095	0
129010951	Cholecystokinin 39			C200H315N61O61S4	CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=C(C=C3)OS(=O)(=O)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC6=CC=CC=C6)C(=O)N)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C7CCCN7C(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC8=CC=C(C=C8)O)N	IVCOLVXXCVGZJW-CCPSMLFMSA-N	No	-21.1	4677.237	0
24771	Dimethyloxosilane			C2H6OSi	C[Si](=O)C	SEUDSDUUJXTXSV-UHFFFAOYSA-N	No	NA	74.019	0
102056866	DP-1904 Glucuronide			C21H24N2O8	C1CC2=C(CC1CN3C=CN=C3)C=CC(=C2)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O	GAQIJTRDFBDQNT-RVLIQFCMSA-N	No	0.5	432.153	0
158836	R-(-)-Prenylamine			C24H27N	CC(CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3	IFFPICMESYHZPQ-HXUWFJFHSA-N	No	6	329.214	0
451515	AZT (threo)			C10H13N5O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]	HBOMLICNUCNMMY-BWZBUEFSSA-N	No	0	267.097	0
135462914	Scriptene			C20H24N9O9P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OCC3CCC(O3)N4C=NC5=C4N=CNC5=O)N=[N+]=[N-]	XURFYCWNUGWGDL-VQJWOFKYSA-N	No	-0.8	565.143	0
141246	2-Cyanoethyl radical			C3H4N	[CH2]CC#N	WEMXRTXQKRXSIO-UHFFFAOYSA-N	No	0.2	54.034	0
124966	Dioscoretin			C13H23NO3	CC(CC(=O)O)CC1(CC2CCC1CN2C)O	YWVYEZNFPRWGMM-RUPPFBPSSA-N	No	-1.2	241.168	0
159287	Malvidin	C08716		C17H15O7+	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	KZMACGJDUUWFCH-UHFFFAOYSA-O	No	NA	331.082	1
69512	Malvidin chloride		HMDB0131420	C17H15ClO7	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]	KQIKOUUKQBTQBE-UHFFFAOYSA-N	Yes	NA	366.051	0
456865	79003-68-2			C61H104N10O13	CCC1CC(N(C1)C(=O)C(C(C)C)N(C)C(=O)C(CC)O)C(=O)N(C)C2C(OC(=O)CNC(=O)C(N(C(=O)C3CCCN3C(=O)C(N(C(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C	FKXYYGSDGSWQIM-UHFFFAOYSA-N	No	6.4	1184.778	0
73367	Dihydromycoplanecin A			C61H104N10O13	CCC1CC(N(C1)C(=O)C(C(C)C)N(C)C(=O)C(CC)O)C(=O)N(C)C2C(OC(=O)CNC(=O)C(N(C(=O)C3CCCN3C(=O)C(N(C(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C	FKXYYGSDGSWQIM-MCVTUQHGSA-N	No	6.4	1184.778	0
9872696	CHEMBL64748			C23H34N8O9	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN)O	OBLNMUKJWUIHTD-JYJNAYRXSA-N	No	-5.6	566.245	0
134825277	Gly-Tyr-Ile-Gly-Ser-Arg-Tyr			C37H54N10O11	CCC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CN	UCJFPOMPJLEWSZ-GTKDSZESSA-N	No	-3.8	814.397	0
23978	Copper	C00070		Cu	[Cu]	RYGMFSIKBFXOCR-UHFFFAOYSA-N	No	NA	62.93	0
17517	Isoprocarb	C18418	HMDB0031797	C11H15NO2	CC(C)C1=CC=CC=C1OC(=O)NC	QBSJMKIUCUGGNG-UHFFFAOYSA-N	No	2.3	193.11	0
122068	desethylamodiaquine		HMDB0060977	C18H18ClN3O	CCNCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	VRXFDHAGFYWGHT-UHFFFAOYSA-N	No	2.3	327.114	0
3433	Furafylline			C12H12N4O3	CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C	KGQZGCIVHYLPBH-UHFFFAOYSA-N	No	0.6	260.091	0
127386	Ono-6240			C32H63NO6S2	CCCCCCCCCCCCCCCCOCC(COCCCCCCC[N+]1=CSC=C1)OCC.CS(=O)(=O)[O-]	QMWHFMOIMBFWSK-UHFFFAOYSA-M	Yes	NA	621.41	0
3034666	Cholesta-4,6-dien-3-one		HMDB0002394	C27H42O	CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C	XIWMRKFKSRYSIJ-GYKMGIIDSA-N	No	8.3	382.324	0
73437647	7-Etcdc			C26H44O4	CCC1(CC2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C)CCC(=O)O)C)O)O	MQLOTQXSYYOCHY-AAIBRUKDSA-N	No	5.6	420.324	0
9882105	Treosulfan	"D07253;C19557"		C6H14O8S2	CS(=O)(=O)OCC(C(COS(=O)(=O)C)O)O	YCPOZVAOBBQLRI-WDSKDSINSA-N	No	-2.2	278.013	0
10653928	Cyclosporine metabolite M17			C62H111N11O13	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CCO)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	ZPZHKIOMBYYVRD-WRDPQARASA-N	No	6.3	1217.836	0
93168	34245-14-2		HMDB0013962	C17H26N2O2	CC(C)C(CCCNC)(C#N)C1=CC(=C(C=C1)OC)OC	WLOBUUJURNEQCL-UHFFFAOYSA-N	No	1.4	290.199	0
161569	27487-66-7			C16H24N2O2	CC(C)C(CCCN)(C#N)C1=CC(=C(C=C1)OC)OC	UCWOSFAANAZHKR-UHFFFAOYSA-N	No	0.9	276.184	0
6048	Tolazoline hydrochloride	D00997		C10H13ClN2	C1CN=C(N1)CC2=CC=CC=C2.Cl	RHTNTTODYGNRSP-UHFFFAOYSA-N	Yes	NA	196.077	0
21591811	UNII-CD09F5JM6T			C16H21N5O10	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC3C(C(C(C(O3)C(=O)O)O)O)O)N=[N+]=[N-]	NFXAJWJJNLWLOV-LHBOOPKSSA-N	No	-1.3	443.129	0
49957	DECANE-1-SULFONIC ACID			C10H22O3S	CCCCCCCCCCS(=O)(=O)O	KVGOXGQSTGQXDD-UHFFFAOYSA-N	No	3.6	222.129	0
9039	O,O,S-Trimethyl phosphorothioate			C3H9O3PS	COP(=O)(OC)SC	WTUNGUOZHBRADH-UHFFFAOYSA-N	No	-0.1	156.001	0
31435	O,S,S-TRIMETHYL PHOSPHORODITHIOATE			C3H9O2PS2	COP(=O)(SC)SC	NIJIQSOYZWDHAQ-UHFFFAOYSA-N	No	0.3	171.978	0
9038	Trimethyl thiophosphate			C3H9O3PS	COP(=S)(OC)OC	XWSLYQXUTWUIKM-UHFFFAOYSA-N	No	1.2	156.001	0
179105	98751-80-5			C16H18NO5+	COC(=O)C1C2CCC([N+]2=O)CC1OC(=O)C3=CC=CC=C3	QNOWDWSLZWZSDO-DBBXXEFVSA-N	No	0.9	304.118	1
9642	fluocinonide	"C07007;D00325"	HMDB0015181	C26H32F2O7	CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C	WJOHZNCJWYWUJD-IUGZLZTKSA-N	No	3.2	494.212	0
71300392	Gd-Dota			C16H24GdN4NaO8	C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Gd+3]	VIFBVOSDYUIKIK-UHFFFAOYSA-J	Yes	NA	581.073	0
129661524	glutathione bicarbonate			C11H17N3O9S	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)OOC(=O)O)N	GCRRHQPKTXKBKF-UHFFFAOYSA-N	No	-4	367.069	0
129360	121083-05-4			C22H21F2NO4S	CS(=O)(=O)C1=CC=C(C=C1)CN2C3=C(CCCC3CC(=O)O)C4=CC(=CC(=C42)F)F	GMJWAIMJHBTYPD-UHFFFAOYSA-N	No	3.6	433.116	0
6918111	132112-35-7	D04048		C17H29ClN2O2	CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.O.Cl	VSHFRHVKMYGBJL-CKUXDGONSA-N	Yes	NA	328.192	0
121596287	WT-161			C27H30N4O3	C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C=NNC(=O)CCCCCCC(=O)NO	KXWWYFKVBFUVIZ-HFTWOUSFSA-N	No	4.9	458.232	0
17005	alpha-Methyldopamine		HMDB0060807	C9H13NO2	CC(CC1=CC(=C(C=C1)O)O)N	KSRGADMGIRTXAF-UHFFFAOYSA-N	No	-0.5	167.095	0
44350128	63037-49-0			C11H17NO2	CC1=C(C=C(C=C1OC)CCN)OC	LLHRMWHYJGLIEV-UHFFFAOYSA-N	No	1.5	195.126	0
98927	Scandenolide			C17H18O7	CC(=O)OC1CC2C(O2)(CC3C(C4C=C1C(=O)O4)C(=C)C(=O)O3)C	SLIMCFUYVZKJTC-UHFFFAOYSA-N	No	0.8	334.105	0
62406	Trifluoromethanesulfonic acid		HMDB0036577	CHF3O3S	C(F)(F)(F)S(=O)(=O)O	ITMCEJHCFYSIIV-UHFFFAOYSA-N	No	0.3	149.96	0
121596034	Relaxin porcine			C251H413N77O74S7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)N2)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CCCNC(=N)N)N)C(=O)N1)C(C)C)CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CS)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CS)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)O)CC(C)C)CCCNC(=N)N)C)C(C)CC)CC(=O)O)CCCCN)CCCNC(=N)N	KDIJRJMOIGOUIB-HWIQUERUSA-N	No	-23.1	5915.903	0
100598	Phosphonol			C6H17N2O3PS	CNCCCNCCSP(=O)(O)O	ZGSGBCBFJJASJA-UHFFFAOYSA-N	No	-3.9	228.07	0
2735111	SODIUM PALMITATE			C16H31NaO2	CCCCCCCCCCCCCCCC(=O)[O-].[Na+]	GGXKEBACDBNFAF-UHFFFAOYSA-M	Yes	NA	278.222	0
131091	Substance P (6-11), arg(6)-trp(7,9)-Me-phe(8)-			C49H66N12O6S	CC1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCN=C(N)N)N)N	XYWLXVYDTHKSAT-ZZDDQDSOSA-N	No	3.4	950.495	0
17520	2634-33-5		HMDB0034413	C7H5NOS	C1=CC=C2C(=C1)C(=O)NS2	DMSMPAJRVJJAGA-UHFFFAOYSA-N	No	1.3	151.009	0
3088997	1,4-Benzothiazine			C8H7NS	C1C=NC2=CC=CC=C2S1	FBOSKQVOIHEWAX-UHFFFAOYSA-N	No	1.7	149.03	0
65929	Semotiadil			C29H32N2O6S	CN1C2=CC=CC=C2SC(C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5	RKXVEXUAWGRFNP-MUUNZHRXSA-N	No	5.1	536.198	0
92334	51169-17-6			C16H14N2O2	CC1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	WPAPSGQWYNPWCZ-UHFFFAOYSA-N	No	2.8	266.106	0
18366337	18879-06-6			C3H8O2	CC(=O)C.O	OVARTBFNCCXQKS-UHFFFAOYSA-N	Yes	NA	76.052	0
9894161	FOR-MET-LEU-PHE-LYS-OH			C27H43N5O6S	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCSC)NC=O	OERILMBTPCSYNG-MLCQCVOFSA-N	No	-0.2	565.293	0
429551	1H-1,5-Benzodiazepine			C9H8N2	C1=CC=C2C(=C1)NC=CC=N2	ZVAPWJGRRUHKGP-UHFFFAOYSA-N	No	1.2	144.069	0
134825183	Glu-Asn-Gln-Asp-Gly-Asn-Tyr-Ser-Leu-Thr-Tyr-Ile-Tyr-Thr-Gly-Leu-Ser			C85H124N20O32	CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)N	LZSLQPQNMJPKKI-UBTCLBFTSA-N	No	-9.1	1936.869	0
21120493	Boc-val-pro-arg-mca			C31H45N7O7	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)OC(C)(C)C	DFOSAUPKTFJBLO-HWBMXIPRSA-N	No	1.7	627.338	0
3025888	Fura F			C28H23F2N3O14	C1=CC(=C(C(=C1N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O)F)F	RWZJQXPUJSJONM-UHFFFAOYSA-N	No	2.8	663.115	0
88882	Iron(II): EDTA			C10H14FeN2O8	[H+].[H+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Fe+2]	JVXHQHGWBAHSSF-UHFFFAOYSA-L	Yes	NA	346.01	0
5460515	perborate			B2H4O8-2	[B-]1(OO[B-](OO1)(O)O)(O)O	PNIJRIIGBGFYHF-UHFFFAOYSA-N	No	NA	154.009	-2
135410720	8-Azahypoxanthine			C4H3N5O	C1=NC2=NNN=C2C(=O)N1	OEEYCNOOAHGFHL-UHFFFAOYSA-N	No	-1	137.034	0
123772	2,5-Cyclohexadien-1-one, 4-hydroxy-2,3,5,6-tetramethyl-			C10H14O2	CC1=C(C(=O)C(=C(C1O)C)C)C	RMVJRVKBWWOYPN-UHFFFAOYSA-N	No	0.6	166.099	0
188614	1-methyl-4-phenyl-2H-pyridine			C12H13N	CN1CC=C(C=C1)C2=CC=CC=C2	BRAJQLYTRXKQAW-UHFFFAOYSA-N	No	2.5	171.105	0
108494	Promonta			C19H22N2S	CN1CCCCC1CN2C3=CC=CC=C3SC4=CC=CC=C42	SRXWLOLJJPXKDX-UHFFFAOYSA-N	No	4.7	310.15	0
9568700	ALDICARB SULFOXIDE			C7H14N2O3S	CC(C)(C=NOC(=O)NC)S(=O)C	BXPMAGSOWXBZHS-WEVVVXLNSA-N	No	-0.2	206.073	0
54221	Clomoxir			C14H17ClO3	C1C(O1)(CCCCCC2=CC=C(C=C2)Cl)C(=O)O	ACZKTJZXXSHIGF-UHFFFAOYSA-N	No	3.7	268.087	0
5283750	(25S)-25,26-dihydroxyvitamin D3 / (25S)-25,26-dihydroxycholecalciferol			C27H44O3	CC(CCCC(C)(CO)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QOWCBCXATJITSI-DEORFHHGSA-N	No	5.1	416.329	0
252237	N,N-Diamylnitrosamine			C10H22N2O	CCCCCN(CCCCC)N=O	OELWBYBVFOLSTA-UHFFFAOYSA-N	No	3.7	186.173	0
12894	SULFAMOXOLE	D02516	HMDB0015688	C11H13N3O3S	CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C	CYFLXLSBHQBMFT-UHFFFAOYSA-N	No	1.3	267.068	0
47294	Azimexon			C9H14N4O	CC(C)(N1CC1C#N)N2CC2C(=O)N	RPZOFMHRRHHDPZ-UHFFFAOYSA-N	No	-0.6	194.117	0
6880	2-Hydroxyethyl salicylate	D01557		C9H10O4	C1=CC=C(C(=C1)C(=O)OCCO)O	LVYLCBNXHHHPSB-UHFFFAOYSA-N	No	1.9	182.058	0
15209	flurandrenolide	D00328	HMDB0014984	C24H33FO6	CC1(OC2CC3C4CC(C5=CC(=O)CCC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C	POPFMWWJOGLOIF-XWCQMRHXSA-N	No	1.4	436.226	0
71222	Falipamil			C24H32N2O5	CN(CCCN1CC2=CC(=C(C=C2C1=O)OC)OC)CCC3=CC(=C(C=C3)OC)OC	UUMGNNQOCVDZDG-UHFFFAOYSA-N	No	3.2	428.231	0
28925	18156-74-6			C6H12N2Si	C[Si](C)(C)N1C=CN=C1	YKFRUJSEPGHZFJ-UHFFFAOYSA-N	No	NA	140.077	0
131769995	Buprenorphine Glucuronide		HMDB0060928	C35H49NO10	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC7C(C(C(C(O7)C(=O)O)O)O)O)O4)CC8CC8)OC)O	CZULHKGIAJASAA-RONBUCGTSA-N	No	1.1	643.336	0
6988	Pulegone			C10H16O	CC1CCC(=C(C)C)C(=O)C1	NZGWDASTMWDZIW-UHFFFAOYSA-N	No	2.8	152.12	0
161057	ZnMP			C34H36N4O4Zn	[H+].[H+].CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=CC1=N2)[N-]5)C)CCC(=O)[O-])CCC(=O)[O-])C)C(=C3C)CC)C.[Zn+2]	SUXPLSGKEDTLHO-UHFFFAOYSA-L	Yes	NA	628.203	0
107924	Asulacrine			C24H24N4O4S	CC1=CC=CC2=C(C3=C(C(=CC=C3)C(=O)NC)N=C12)NC4=C(C=C(C=C4)NS(=O)(=O)C)OC	TWHSQQYCDVSBRK-UHFFFAOYSA-N	No	3.6	464.152	0
193137	Dehydrolysylnorleucine			C12H23N3O4	C(CCN=CCCCC(C(=O)O)N)CC(C(=O)O)N	WUNYOHVNZQIDME-UWVGGRQHSA-N	No	-5.6	273.169	0
13013858	CYTIDINE-5'-DIPHOSPHOCHOLINE			C14H26N4O11P2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O	RZZPDXZPRHQOCG-UHFFFAOYSA-N	No	-4	488.107	0
115187	Methylsulfonylpentachlorobenzene			C7H3Cl5O2S	CS(=O)(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl	VMFKDZZSEHJOSP-UHFFFAOYSA-N	No	4.3	327.827	0
128763	1,4-Bis(methylthio)-2,3,5,6-tetrachlorobenzene			C8H6Cl4S2	CSC1=C(C(=C(C(=C1Cl)Cl)SC)Cl)Cl	BOXRKZAMRDUQCO-UHFFFAOYSA-N	No	5.5	307.864	0
12295391	3-Hydrazinylpyridazine			C4H6N4	C1=CC(=NN=C1)NN	YTRGNBTVTHPFJM-UHFFFAOYSA-N	No	-0.6	110.059	0
3083702	Mycobactins			C27H37N5O10	C1CCN(C(=O)C(C1)NC(=O)CCOC(=O)C(CCCCCN(C=O)O)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O	HQYXQBFMMYIDEA-UHFFFAOYSA-N	No	0.2	591.254	0
135449521	Mycobactin J			C45H71N5O10	CCCCCCCCCCCCCC=CC(=O)N(CCCCC(C(=O)OC(CC)C(C)C(=O)NC1CCCCN(C1=O)O)NC(=O)C2C(OC(=N2)C3=CC=CC=C3O)C)O	HWPGTWGCGXNKHI-RQMZFSEBSA-N	No	9	841.52	0
18358433	urea lactate			C4H10N2O4	CC(C(=O)O)O.C(=O)(N)N	NSJFQBFLPMIGFZ-UHFFFAOYSA-N	Yes	NA	150.064	0
6450405	Sialosylparagloboside			C73H131N3O31	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)O)C(C=CCCCCCCCCCCCCC)O	OWMXULOUTAAVIX-HNZIOFRCSA-N	No	4.5	1545.877	0
129446563	24,25 Dihydroxyvitamin D3			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-NPJDIKHJSA-N	No	5	416.329	0
16133814	g-Melanotropin			C74H99N21O16S	CC(C)C(C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC1=CNC=N1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=CC=C5)C(=O)NCC(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)N	GZWUQPQBOGLSIM-VOOUCTBASA-N	No	-1.6	1569.73	0
21922470	aminoboronic acid			BH4NO2	B(N)(O)O	LDPIQRWHBLWKPR-UHFFFAOYSA-N	No	NA	61.034	0
16784	TRI-N-PROPYLTIN CHLORIDE			C9H21ClSn	CCC[Sn](CCC)(CCC)Cl	FVFLIQMADUVDSP-UHFFFAOYSA-M	No	NA	284.035	0
38409	Ticrynafen	"C11702;D02386"		C13H8Cl2O4S	C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl	AGHANLSBXUWXTB-UHFFFAOYSA-N	No	4.1	329.952	0
52501	Tos-Arg-OH			C13H20N4O4S	CC1=CC=C(C=C1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)O	KFNRNFXZFIRNEO-NSHDSACASA-N	No	0	328.121	0
1550286	Tame			C14H22N4O4S	CC1=CC=C(C=C1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)OC	FKMJXALNHKIDOD-LBPRGKRZSA-N	No	0.4	342.136	0
18597431	tosyl-l-lysine			C13H20N2O4S	CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCN)C(=O)O	HIMZZLFXYJQVGJ-LBPRGKRZSA-N	No	-1.3	300.114	0
92244	Copper aspirinate			C36H28Cu2O16	CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].[Cu+2].[Cu+2]	BXBJCCCIFADZBU-UHFFFAOYSA-J	Yes	NA	841.997	0
124863	FT-Adm			C27H27FO12	CC1C(C(C(C(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)F)O)O	KXGVIPZFMKMPFU-OATXVPTESA-N	No	1.6	562.149	0
3081755	FT-Adm-OH			C27H29FO12	CC1C(C(C(C(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(CO)O)O)F)O)O	ITUKHSMHHBXKJZ-NHZDLFQUSA-N	No	1.6	564.164	0
19769442	3H-3-Benzazepine			C10H9N	C1=CC=C2C=CNC=CC2=C1	YGLDQFWPUCURIP-UHFFFAOYSA-N	No	2.5	143.073	0
94136	2'-Adenylic acid	C00946		C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)OP(=O)(O)O	QDFHPFSBQFLLSW-KQYNXXCUSA-N	No	-2.1	347.063	0
473359	555-25-9			C14H16N4O5S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=NC(=N2)OC)OC	WIYOSEJTAADVPJ-UHFFFAOYSA-N	No	1.5	352.084	0
6452860	beta-GalCer			C48H93NO8	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O	POQRWMRXUOPCLD-HIIAJUEOSA-N	No	15.6	811.69	0
5315455	uteroverdine			C33H34N4O6	CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O	RCNSAJSGRJSBKK-DSGIURRASA-N	No	2.5	582.248	0
100255	Methotrexate-gamma-aspartate			C24H27N9O8	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CC(=O)O)C(=O)O)C(=O)O	XYYCIYYWAVAWDS-GJZGRUSLSA-N	No	-3	569.198	0
74629	Acetylthiocholine iodide			C7H16INOS	CC(=O)SCC[N+](C)(C)C.[I-]	NTBLZMAMTZXLBP-UHFFFAOYSA-M	Yes	NA	289	0
6592	1,1-DICHLORO-2,2-DIFLUOROETHYLENE			C2Cl2F2	C(=C(Cl)Cl)(F)F	QDGONURINHVBEW-UHFFFAOYSA-N	No	2.4	131.935	0
11706508	CHEMBL199585			C30H34Cl2N4O	C1CCC2=NC3=CC(=CC(=C3C(=C2C1)NCCCCCCC(=O)NCCC4=CNC5=CC=CC=C54)Cl)Cl	ULGJWNIHLSLQPZ-UHFFFAOYSA-N	No	7.6	536.211	0
28986	Of-2440			C24H31ClN2O2	CC[NH+](CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)C)C)C3=CC=C(C=C3)C.[Cl-]	UPYXPRREXVZQNP-UHFFFAOYSA-N	Yes	NA	414.207	0
480132	AC1LA22S			C60H116N32O12S	C1CC(=O)NCCN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1)CCCN=C(N)N)CCCCN)CCCCN)CCCN=C(N)N)CCCN=C(N)N)CC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)N	KHWZUINSXPRELT-UTALAWHWSA-N	No	-12	1508.917	0
157340	Tetramethylammonium hydrogen sulfate			C4H13NO4S	C[N+](C)(C)C.OS(=O)(=O)[O-]	DWTYPCUOWWOADE-UHFFFAOYSA-M	Yes	NA	171.057	0
8594	NAPTALAM	C18869		C18H13NO3	C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O	JXTHEWSKYLZVJC-UHFFFAOYSA-N	No	3.5	291.09	0
54236584	2-imino-2-methoxyethyl 1-thio-alpha-D-mannopyranoside			C9H17NO6S	COC(=N)CSC1C(C(C(C(O1)CO)O)O)O	QMZQMASPATYOGL-RZNRLUQXSA-N	No	-1.2	267.078	0
65136	Peroxypropionic acid			C3H6O3	CCC(=O)OO	CZPZWMPYEINMCF-UHFFFAOYSA-N	No	0.1	90.032	0
127736	Desethyl kbt-3022			C23H20N2O4S	COC1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=CN3CC(=O)O)C4=CC=C(C=C4)OC	KJSPVPWIMGZXOF-UHFFFAOYSA-N	No	4.4	420.114	0
6452508	Glycine, mixt. with calcium carbonate (1:1)			C3H5CaNO5	C(C(=O)O)N.C(=O)([O-])[O-].[Ca+2]	BRDTZYWEKQZTFE-UHFFFAOYSA-L	Yes	NA	174.979	0
7503	BENZYL CHLORIDE	C19167	HMDB0059882	C7H7Cl	C1=CC=C(C=C1)CCl	KCXMKQUNVWSEMD-UHFFFAOYSA-N	No	2.3	126.024	0
8858	MESITYL OXIDE		HMDB0031563	C6H10O	CC(=CC(=O)C)C	SHOJXDKTYKFBRD-UHFFFAOYSA-N	No	1.4	98.073	0
6839	Phensuximide	"C07437;D00508"	HMDB0014970	C11H11NO2	CN1C(=O)CC(C1=O)C2=CC=CC=C2	WLWFNJKHKGIJNW-UHFFFAOYSA-N	No	0.8	189.079	0
169592	1-Methyl-3-(4-(1-methylethyl)phenyl)-2,5-pyrrolidinedione			C14H17NO2	CC(C)C1=CC=C(C=C1)C2CC(=O)N(C2=O)C	HXJLNZAWZFZUIZ-UHFFFAOYSA-N	No	2	231.126	0
146761	BRN 5539816			C11H9Cl2NO2	CN1C(=O)CC(C1=O)C2=CC(=CC(=C2)Cl)Cl	JFMFCONNXYHWLV-UHFFFAOYSA-N	No	2.1	257.001	0
68912	Vadocaine			C18H28N2O2	CC1CCCCN1CCC(=O)NC2=C(C=C(C=C2OC)C)C	UJCARUGFZOJPMI-UHFFFAOYSA-N	No	3	304.215	0
119128	Vadocaine hydrochloride			C18H29ClN2O2	CC1CCCCN1CCC(=O)NC2=C(C=C(C=C2OC)C)C.Cl	ABPHWYQKFSYIMO-UHFFFAOYSA-N	Yes	NA	340.192	0
12107	N-Phenylpropionamide			C9H11NO	CCC(=O)NC1=CC=CC=C1	ZTHRQJQJODGZHV-UHFFFAOYSA-N	No	1.6	149.084	0
68549	Bamifylline hydrochloride	D03051		C20H28ClN5O3	CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO.Cl	PDBXHPORMXSXKO-UHFFFAOYSA-N	Yes	NA	421.188	0
119525	Pefloxacin mesylate	D02307		C18H24FN3O6S	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O.CS(=O)(=O)O	HQQSBEDKMRHYME-UHFFFAOYSA-N	Yes	NA	429.137	0
134898	Pefloxacin N-oxide		HMDB0060613	C17H20FN3O4	CC[N+]1(C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O)[O-]	LJTKAUAKTFMWRP-UHFFFAOYSA-N	No	-0.7	349.144	0
7969	Benzenethiol		HMDB0033746	C6H6S	C1=CC=C(C=C1)S	RMVRSNDYEFQCLF-UHFFFAOYSA-N	No	2.5	110.019	0
122306	D-Glucaro-1,4-lactone	C21095	HMDB0041862	C6H8O7	C1(C(C(=O)OC1C(C(=O)O)O)O)O	XECPAIJNBXCOBO-MMPJQOAZSA-N	No	-1.8	192.027	0
12753	Pyridine-N-oxide			C5H5NO	C1=CC=[N+](C=C1)[O-]	ILVXOBCQQYKLDS-UHFFFAOYSA-N	No	-1.2	95.037	0
188244	69391-08-8			C4H4N4O3	C1(=NC(=O)NC(=O)N1)C(=O)N	HJXJVORILFDIOT-UHFFFAOYSA-N	No	-1.6	156.028	0
123441	Ethynol			C2H2O	C#CO	QFXZANXYUCUTQH-UHFFFAOYSA-N	No	0.4	42.011	0
171682	Disofenin	D03873		C18H26N2O5	CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)CN(CC(=O)O)CC(=O)O	UDUSOMRJOPCWHT-UHFFFAOYSA-N	No	-0.6	350.184	0
160230	UNII-UAQ3N36A25			C26H42O3	CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	DDYHAKNCTGGYOK-LVYWIKMTSA-N	No	6.7	402.313	0
16717	3-Aminobiphenyl			C12H11N	C1=CC=C(C=C1)C2=CC(=CC=C2)N	MUNOBADFTHUUFG-UHFFFAOYSA-N	No	3.3	169.089	0
7057	2-Aminonaphthalene	C02227	HMDB0041802	C10H9N	C1=CC=C2C=C(C=CC2=C1)N	JBIJLHTVPXGSAM-UHFFFAOYSA-N	No	2.3	143.073	0
5362032	Bonuten			C20H28N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O	GBXSMTUPTTWBMN-UAGQMJEPSA-N	No	-0.1	376.2	0
157294	6-Hydroxyindoramin			C22H25N3O2	C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=C3C=CC(=C4)O	AVESTIWECYNLTL-UHFFFAOYSA-N	No	3.5	363.195	0
4414300	Ile-Asn		HMDB0028902	C10H19N3O4	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)O)N	HZYHBDVRCBDJJV-UHFFFAOYSA-N	No	-4.7	245.138	0
129713638	ammonia aspartate			C4H6N2O4	C1C(C(=O)ONOC1=O)N	GOVCRMWFUKQONY-UHFFFAOYSA-N	No	-1.2	146.033	0
105116	CCRIS 2746			C12H13N5O3	C1C(C(OC1N2C=NC3=C2N=CN4C3=NC=C4)CO)O	XQQIMTUYVDUWKJ-ZQTLJVIJSA-N	No	0.7	275.102	0
63707	CHI 18			C15H12ClN3O3	CC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)[N+](=O)[O-].Cl	POHGXZJNLJXCRA-UHFFFAOYSA-N	Yes	NA	317.057	0
12309056	beta-sitosterol-3-beta-d-glucoside			C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-UBHZQOMUSA-N	No	7.7	576.439	0
28620	deslanoside	D01240	HMDB0015211	C47H74O19	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O	OBATZBGFDSVCJD-LALPQLPRSA-N	No	-0.3	942.482	0
4105	Met-leu-phe			C20H31N3O4S	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)N	CHDYFPCQVUOJEB-UHFFFAOYSA-N	No	-1	409.204	0
5284439	Perhexiline maleate	D05442		C23H39NO4	C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O	JDZOTSLZMQDFLG-BTJKTKAUSA-N	Yes	NA	393.288	0
135398702	6-Lactoyltetrahydropterin	C04244	HMDB0002065	C9H13N5O3	CC(C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N)O	HKCYZTKHPLJZDR-UHFFFAOYSA-N	No	-1.6	239.102	0
129012217	Reckitt			C30H44ClNO4	CC(C)CCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl	VQJMAIZOEPPELO-KYGIZGOZSA-N	Yes	NA	517.296	0
10129	Pinane			C10H18	CC1CCC2CC1C2(C)C	XOKSLPVRUOBDEW-UHFFFAOYSA-N	No	3.9	138.141	0
151428	Lysyl-serine			C9H19N3O4	C(CCN)CC(C(=O)NC(CO)C(=O)O)N	YSZNURNVYFUEHC-BQBZGAKWSA-N	No	-4.5	233.138	0
43218	PCDE 99	C11044		C12H5Cl5O	C1=CC(=C(C=C1Cl)Cl)OC2=CC(=C(C=C2Cl)Cl)Cl	AVURWLKSFZBANQ-UHFFFAOYSA-N	No	6.6	341.875	0
113914	P 420			C22H28N2S	CCCCN1CCCCC1CN2C3=CC=CC=C3SC4=CC=CC=C42	LCAAEPGBRICJHD-UHFFFAOYSA-N	No	5.9	352.197	0
62703	Butyl rubber			C9H16	CC(=C)C.CC(=C)C=C	VHOQXEIFYTTXJU-UHFFFAOYSA-N	Yes	NA	124.125	0
22948	Phloxine			C20H4Br4Cl2K2O5	C1=CC(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)[O-])Br)Br)[O-])Br)Cl.[K+].[K+]	JBBPTUVOZCXCSU-UHFFFAOYSA-L	Yes	NA	791.54	0
155169	Kolaflavanone	C09761		C31H24O12	COC1=C(C=C(C=C1)C2C(C(=O)C3=C(O2)C(=C(C=C3O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O	GJWXCPDVDRIBKP-CNTBMXMRSA-N	No	4	588.127	0
71968	Avizafone	C11725		C22H27ClN4O3	CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)C(CCCCN)N	LTKOVYBBGBGKTA-SFHVURJKSA-N	No	1.9	430.177	0
122260	beta-Neoendorphin			C54H77N13O12	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)N	RTXIYIQLESPXIV-VLOLPVCOSA-N	No	-1.6	1099.581	0
53481552	Dynorphin A 1-8		HMDB0012933	C46H72N14O10	CCC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	WRPLGMBDXVBPEG-PUGOIMMUSA-N	No	-3.7	980.556	0
135398750	HLo7	C07596		C15H17I2N5O4	C1=C[N+](=CC=C1C(=O)N)COC[N+]2=C(C=C(C=C2)C=NO)C=NO.[I-].[I-]	ABYVDBPOASKQRT-UHFFFAOYSA-N	Yes	NA	584.937	0
182554	Org 9616			C36H61BrN2O4	CCCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)C.[Br-]	ZFJFKPJKLLLVSR-HELRLQSOSA-M	Yes	NA	664.381	0
3081907	Motexafin lutetium			C52H74LuN5O15	CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)[O-].CC(=O)[O-].O.[Lu+3]	WIQKYZYFTAEWBF-UHFFFAOYSA-L	Yes	NA	1183.459	0
225156	Mr 30			C15H10Cl2O	C#CC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O	YZNQLDLXHVMJJA-UHFFFAOYSA-N	No	2.7	276.011	0
23710502	Vulcamycin			C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]	WWPRGAYLRGSOSU-UHFFFAOYSA-M	Yes	NA	634.214	0
439369	dihydrostreptomycin	"C01023;D07840"		C21H41N7O12	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O	ASXBYYWOLISCLQ-HZYVHMACSA-N	No	-8.2	583.281	0
16682987	Aluminum monostearate	D01867		C18H39AlO4	CCCCCCCCCCCCCCCCCC(=O)O[Al].O.O	OIPZNTLJVJGRCI-UHFFFAOYSA-M	Yes	NA	346.266	0
44419026	Dvdavp			C46H65N13O11S2	CC(C)C1C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N	KEBRFHAVFOSSOX-WSFLLCRESA-N	No	-1.9	1039.437	0
36744	4-Methyl-2,3-dihydrofuran		HMDB0040584	C5H8O	CC1=COCC1	FWGYRFWKBWPRJD-UHFFFAOYSA-N	No	0.7	84.058	0
13291788	4-ethyl-2,3-dihydrofuran			C6H10O	CCC1=COCC1	QNIPFLKWMWQKCT-UHFFFAOYSA-N	No	1.1	98.073	0
557608	3-Pentylfuran			C9H14O	CCCCCC1=COC=C1	KXMYQCHEGQHQIP-UHFFFAOYSA-N	No	3.4	138.104	0
18347297	n-octylimidazole			C11H20N2	CCCCCCCCC1=NC=CN1	MMDFSEGJGPURPF-UHFFFAOYSA-N	No	4	180.163	0
7057961	3-sulfanylpropanoate			C3H5O2S-	C(CS)C(=O)[O-]	DKIDEFUBRARXTE-UHFFFAOYSA-M	No	1.1	105.001	-1
4450	nefopam	D08258		C17H19NO	CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3	RGPDEAGGEXEMMM-UHFFFAOYSA-N	No	2.9	253.147	0
155083	UNII-1QW38XEE0N			C18H28N2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	GOEMGAFJFRBGGG-HNNXBMFYSA-N	No	1.7	336.205	0
6413528	nor-1			C8H13N3O5	CC(=CC(=NO)C(=O)N)C(COC)[N+](=O)[O-]	HCUOEKSZWPGJIM-IYNMRSRQSA-N	No	0.6	231.086	0
314	NSC99445			C9H14N3O8P	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O	IERHLVCPSMICTF-UHFFFAOYSA-N	No	-3.4	323.052	0
5362132	MEDORINONE	D04884		C9H8N2O	CC1=NC=CC2=C1C=CC(=O)N2	OCCZJXAHSUCJSA-UHFFFAOYSA-N	No	0.7	160.064	0
115347	4-S-Cysteaminylphenol			C8H11NOS	C1=CC(=CC=C1O)SCCN	LGHNHPRURDSNNK-UHFFFAOYSA-N	No	1.1	169.056	0
11979744	Bz-Ile-glu-gly-arg-pna			C32H43N9O9	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2	ZYECEUZMVSGTMR-LBDWYMBGSA-N	No	0.8	697.318	0
19350299	cysteine thiol			C3H7NO2S2	C(C(C(=O)OS)N)S	UEFHHBDTEZMNBO-UHFFFAOYSA-N	No	0	152.992	0
104897	lanthanum(3+)			La+3	[La+3]	CZMAIROVPAYCMU-UHFFFAOYSA-N	No	NA	138.906	3
5459840	20-HYDROXYECDYSONE		HMDB0030180	C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-YPVLXUMRSA-N	No	0.5	480.309	0
9303	Cardiotrastum			C11H16I2N2O5	C1=C(C(=O)C(=CN1CC(=O)[O-])I)I.C(CO)[NH2+]CCO	RERHJVNYJKZHLJ-UHFFFAOYSA-N	Yes	NA	509.915	0
13318273	cyanopropylsilane			C4H6NSi	C(CC#N)C[Si]	LFPDKAGCYBUUGO-UHFFFAOYSA-N	No	NA	96.027	0
173861	WE 964			C15H10BrClN4OS	C1C2=NN=C(N2C3=C(C=C(S3)Br)C(=N1)C4=CC=CC=C4Cl)CO	SCENUYIFDLIXIB-UHFFFAOYSA-N	No	1.5	407.945	0
21921	5700-49-2	C18382		C2H10I2N2	C(CN)N.I.I	IWNWLPUNKAYUAW-UHFFFAOYSA-N	Yes	NA	315.893	0
125231	94731-13-2			C22H29NO9	CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)OC3C(C(C(C(O3)C(=O)O)O)O)O)O	GCESUDQAKCEBSY-MBOKBCRSSA-N	No	-1.3	451.184	0
194504	73315-35-2			C17H23NO2S	CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)SC)O	BWLHQACTUPVMMP-UHFFFAOYSA-N	No	3.5	305.145	0
56338	Fosphenytoin sodium	D02096		C16H13N2Na2O6P	C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)([O-])[O-])C3=CC=CC=C3.[Na+].[Na+]	GQPXYJNXTAFDLT-UHFFFAOYSA-L	Yes	NA	406.031	0
65645	Zindoxifene	C14745		C21H21NO4	CCN1C2=C(C=C(C=C2)OC(=O)C)C(=C1C3=CC=C(C=C3)OC(=O)C)C	KSZGVNZSUJHOJA-UHFFFAOYSA-N	No	3.8	351.147	0
627484	AABLHGPVOULICI-UHFFFAOYSA-N			C17H21NO4	CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O	AABLHGPVOULICI-UHFFFAOYSA-N	No	-1.1	303.147	0
11442	ALLETHRIN	"C14337;D07530"		C19H26O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C	ZCVAOQKBXKSDMS-UHFFFAOYSA-N	No	4.8	302.188	0
50516	FLUVALINATE	C10989		C26H22ClF3N2O3	CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl	INISTDXBRIBGOC-UHFFFAOYSA-N	No	7.7	502.127	0
160615	4-Hydroxytestosterone			C19H28O3	CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34C)O	BQOIJSIMMIDHMO-FBPKJDBXSA-N	No	3.2	304.204	0
73453	Ergocornine	C09162		C31H39N5O5	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	UJYGDMFEEDNVBF-OGGGUQDZSA-N	No	2.4	561.295	0
22338741	DMSO ethanol			C4H12O2S	CCO.CS(=O)C	LBOVMDOAMWYGHK-UHFFFAOYSA-N	Yes	NA	124.056	0
120741	gamma-Hydroxyphenylbutazone			C19H20N2O3	CC(CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O	PPJYQSFRNGSEBH-UHFFFAOYSA-N	No	1.6	324.147	0
54682468	Chlortetracycline hydrochloride	D02255		C22H24Cl2N2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.Cl	QYAPHLRPFNSDNH-MRFRVZCGSA-N	Yes	NA	514.091	0
439291	CH3-malonyl-CoA		HMDB0001269	C25H40N7O19P3S	CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	MZFOKIKEPGUZEN-PNEPRAIJSA-N	No	-5.4	867.131	0
23675320	Cloxacillin sodium			C19H17ClN3NaO5S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+]	SCLZRKVZRBKZCR-SLINCCQESA-M	Yes	NA	457.048	0
170819	Prorenone			C23H30O3	CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4CCC56CCC(=O)O6)C	RRHHMFQGHCFGMH-LAPLKBAYSA-N	No	2.8	354.219	0
16683036	(2-Aminoacetoxy)dihydroxyaluminum			C2H8AlNO4	C(C(=O)O[Al])N.O.O	RBNPZEHAODHBPZ-UHFFFAOYSA-M	Yes	NA	137.027	0
135442967	Reactive Black 5	C16001		C26H21N5Na4O19S6	C1=CC(=CC=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])N)O)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]	HFIYIRIMGZMCPC-UHFFFAOYSA-J	Yes	NA	990.875	0
20120	DIMETHYLNITRAMINE			C2H6N2O2	CN(C)[N+](=O)[O-]	XRWKADIRZXTTLH-UHFFFAOYSA-N	No	0.6	90.043	0
61148	N-Nitromethylamine			CH4N2O2	C(N)[N+](=O)[O-]	KHXLYFSTSOVKSI-UHFFFAOYSA-N	No	-0.8	76.027	0
9855027	ALARELIN			C56H78N16O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	QLGKMLRGKPKGKI-QWQCQAQZSA-N	No	-0.6	1166.599	0
53932014	SCHEMBL3503507			C6H5N7O4	CN(C1=NC2=C(C(=O)N1[N+](=O)[O-])NC=N2)N=O	IRTNBRZQXRDXSN-UHFFFAOYSA-N	No	-0.4	239.04	0
44	tartronate			C3H2O5-2	C(C(=O)[O-])(C(=O)[O-])O	ROBFUDYVXSDBQM-UHFFFAOYSA-L	No	0.2	117.99	-2
1122	tartronate semialdehyde	C01146	HMDB0006938	C3H4O4	C(=O)C(C(=O)O)O	QWBAFPFNGRFSFB-UHFFFAOYSA-N	No	-1.1	104.011	0
5460358	D-glycerate			C3H5O4-	C(C(C(=O)[O-])O)O	RBNPOMFGQQGHHO-UWTATZPHSA-M	No	-0.9	105.019	-1
3048144	D 226			C18H20ClN3O2S	CN1CCC(CC1)OC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	UREQOMLEOBGSIZ-UHFFFAOYSA-N	Yes	NA	377.096	0
96647	369-07-3			C12H15NO8	C1=CC=C(C(=C1)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	KUWPCJHYPSUOFW-YBXAARCKSA-N	No	-1.2	301.08	0
4896	Metreton			C21H29O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=CC34C)O	JDOZJEUDSLGTLU-UHFFFAOYSA-N	No	0	440.16	0
23663984	Ro-31-3948/002			C15H15ClNNaO4	CC1=C(OC(=N1)C2=CC=C(C=C2)Cl)COC(C)(C)C(=O)[O-].[Na+]	IXEKPMAYILRTFK-UHFFFAOYSA-M	Yes	NA	331.059	0
71697	Clobuzarit			C17H17ClO3	CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl	UGOFYAXVVVXMQT-UHFFFAOYSA-N	No	4	304.087	0
135485	70981-96-3			C20H32O4	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OO	BFWYTORDSFIVKP-IBGZPJMESA-N	No	5.1	336.23	0
6473879	CGP-7040			C51H67N3O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N5CCN(CC5)CC6=C(C=C(C=C6C)C)C)O)O)C	ILHGDLYAJLWSGO-FIVPFQPSSA-N	No	8	913.472	0
3210	11,14,17-Eicosatrienoic acid			C20H34O2	CCC=CCC=CCC=CCCCCCCCCCC(=O)O	AHANXAKGNAKFSK-UHFFFAOYSA-N	No	6.9	306.256	0
14589667	6-O,11-O-Dimethylerythromycin			C39H71NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)OC)(C)O	DWRKNXHSSDFLOJ-XNLUWZQGSA-N	No	3.7	761.493	0
12196675	benzamide hydrochloride			C7H8ClNO	C1=CC=C(C=C1)C(=O)N.Cl	SNIABFMMCKVXSY-UHFFFAOYSA-N	Yes	NA	157.029	0
10136173	CHEMBL328379			C20H20Cl3N3	CCCCCCC1=NN(C(=N1)C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl	USJFDADYVUDVAX-UHFFFAOYSA-N	No	8	407.072	0
40600	152216-76-7			C16H10N2O6S4	C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O	YSCNMFDFYJUPEF-UHFFFAOYSA-N	No	4.5	453.942	0
97369	154-92-7			C13H18N4O3	C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)O	RSYYQCDERUOEFI-JTQLQIEISA-N	No	0	278.138	0
25834477	O-DESMETHYLDILTIAZEM			C21H24N2O4S	CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)O	ALISTFINEQANJP-UXHICEINSA-N	No	2.7	400.146	0
3116	Distigmine	C16823		C22H32N4O4+2	C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C	AHZBEVXBKNYXPU-UHFFFAOYSA-N	No	2.7	416.242	2
27522	distigmine bromide	D01228		C22H32Br2N4O4	C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C.[Br-].[Br-]	GJHSNEVFXQVOHR-UHFFFAOYSA-L	Yes	NA	576.077	0
39609	Morazone			C23H27N3O2	CC1C(OCCN1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4	OOGNFQMTGRZRAB-UHFFFAOYSA-N	No	3.4	377.21	0
71763	Sufotidine	D05939		C20H31N5O3S	CN1C(=NC(=N1)CS(=O)(=O)C)NCCCOC2=CC=CC(=C2)CN3CCCCC3	JEYKZWRXDALMNG-UHFFFAOYSA-N	No	2.2	421.215	0
101532852	gamma-Glutamyl sulfamethoxazole			C15H18N4O6S	CC1=CC(=NO1)N(C(=O)CCC(C(=O)O)N)S(=O)(=O)C2=CC=C(C=C2)N	CXCGTCWXTLOJQG-LBPRGKRZSA-N	No	-2.4	382.095	0
439606	Maltohexaose	C01936		C36H62O31	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O	OCIBBXPLUVYKCH-LIGGPISVSA-N	No	-13.3	990.328	0
4444637	Maltoheptaose			C42H72O36	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O	BNABBHGYYMZMOA-UHFFFAOYSA-N	No	-15.5	1152.38	0
92969	3767-28-0			C12H15NO8	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	IFBHRQDFSNCLOZ-ZIQFBCGOSA-N	No	-0.4	301.08	0
15530	Ioxynil	C18546		C7H3I2NO	C1=C(C=C(C(=C1I)O)I)C#N	NRXQIUSYPAHGNM-UHFFFAOYSA-N	No	2	370.83	0
129639651	taurine sulfate			C2H5NO7S2	C(C1(OS(=O)(=O)O1)S(=O)(=O)O)N	GYGXWNGGXFXGAF-UHFFFAOYSA-N	No	-4.8	218.951	0
173590	PADAC			C27H26N6O4S2	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=[N+]2CC3=C(N4C(C(C4=O)NC(=O)CC5=CC=CS5)SC3)C(=O)[O-]	FCHBECOAGZMTFE-ZEQKJWHPSA-N	No	4.1	562.146	0
220010	meso-2,3-Butanediol	C20657		C4H10O2	CC(C(C)O)O	OWBTYPJTUOEWEK-ZXZARUISSA-N	No	-0.9	90.068	0
89478427	benzoate dihydrate			C7H10O4	C1=CC=C(C=C1)C(=O)O.O.O	ALMQNZNREIHKET-UHFFFAOYSA-N	Yes	NA	158.058	0
18763824	dipalmitoylglycerol			C35H68O5	CCCCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCCCCCCCCC)O)O)O	BVKFQEAERCHBTG-UHFFFAOYSA-N	No	12.5	568.507	0
3312	Tigason			C23H30O3	CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C	HQMNCQVAMBCHCO-UHFFFAOYSA-N	No	6.8	354.219	0
76654	3184-13-2			C5H13ClN2O2	C(CC(C(=O)O)N)CN.Cl	GGTYBZJRPHEQDG-WCCKRBBISA-N	Yes	NA	168.067	0
4684	4-CHLOROPHENOL	"C02124;D00149"		C6H5ClO	C1=CC(=CC=C1O)Cl	WXNZTHHGJRFXKQ-UHFFFAOYSA-N	No	2.4	128.003	0
23664993	Sodium artelinate			C23H29NaO7	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)[O-])C.[Na+]	DLDAUVZOFWOFKP-MAVRPWANSA-M	Yes	NA	440.181	0
447106	SPARSOMYCIN			C13H19N3O5S2	CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC	XKLZIVIOZDNKEQ-RVUDUMFNSA-N	No	-1.7	361.077	0
23675007	Sodium dehydrocholate			C24H33NaO5	CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C.[Na+]	FKJIJBSJQSMPTI-CAOXKPNISA-M	Yes	NA	424.223	0
7147	1-Phenyl-1-propanol	D01470	HMDB0031627	C9H12O	CCC(C1=CC=CC=C1)O	DYUQAZSOFZSPHD-UHFFFAOYSA-N	No	1.9	136.089	0
61258	LEAD STEARATE			C36H70O4Pb	CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Pb+2]	UQLDLKMNUJERMK-UHFFFAOYSA-L	Yes	NA	774.504	0
2729005	N-ACETYL-4-HYDROXY-L-PROLINE			C7H11NO4	CC(=O)N1CC(CC1C(=O)O)O	BAPRUDZDYCKSOQ-GDVGLLTNSA-N	No	-1.1	173.069	0
65784	Oxaceprol	D07215		C7H11NO4	CC(=O)N1CC(CC1C(=O)O)O	BAPRUDZDYCKSOQ-RITPCOANSA-N	No	-1.1	173.069	0
108062	Asiaticoside		HMDB0036656	C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-UHFFFAOYSA-N	No	0.1	958.514	0
13019092	3-aminoazetidin-2-one			C3H6N2O	C1C(C(=O)N1)N	GCBWDZYSLVSRRI-UHFFFAOYSA-N	No	-1.6	86.048	0
11301224	potassium isocitrate			C6H5K3O7	C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-].[K+].[K+].[K+]	BORGOURGDKLMHZ-UHFFFAOYSA-K	Yes	NA	305.895	0
91825631	complex B			C3FeNO2-	[C-]#N.[C-]#[O+].[C-]#[O+].[Fe]	ZWVQHVIELVZJCT-UHFFFAOYSA-N	Yes	NA	137.928	-1
9082	Cysteamine hydrochloride	D03635		C2H8ClNS	C(CS)N.Cl	OGMADIBCHLQMIP-UHFFFAOYSA-N	Yes	NA	113.007	0
21124703	tauro-b-muricholic acid			C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	XSOLDPYUICCHJX-UZUDEGBHSA-N	No	2.6	515.292	0
53628786	hydroxyhexyl			C6H11O	[CH2]CCCCC=O	QEUHJZZUEFYTLK-UHFFFAOYSA-N	No	1.8	99.081	0
91758267	Estradiol / Ethynodiol diacetate			C42H56O6	CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	RGDVFOAIAUXJJY-YSPYFJRPSA-N	Yes	NA	656.408	0
6438368	1,25-Lactone		HMDB0000969	C27H40O5	CC(CC1CC(C(=O)O1)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	WMYIVSWWSRCZFA-RWVJFQLJSA-N	No	3.9	444.288	0
122175	6-Heptyne-2,5-diamine			C7H14N2	CC(CCC(C#C)N)N	QIADQCOYEFCREQ-UHFFFAOYSA-N	No	-0.4	126.116	0
457862	Copper complex			C5H6CuNO4-	C(CC(=O)[O-])C(C(=O)[O-])[NH-].[Cu+2]	SXBOEBVXYQFVJM-UHFFFAOYSA-L	Yes	NA	206.959	-1
121841	DOTA	D06092		C16H28N4O8	C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	WDLRUFUQRNWCPK-UHFFFAOYSA-N	No	-10.6	404.191	0
160471	2-Methyl-3-hydroxybutyric acid		HMDB0000354	C5H10O3	CC(C(C)O)C(=O)O	VEXDRERIMPLZLU-UHFFFAOYSA-N	No	0	118.063	0
107802	3-Hydroxypentanoic acid		HMDB0000531	C5H10O3	CCC(CC(=O)O)O	REKYPYSUBKSCAT-UHFFFAOYSA-N	No	0	118.063	0
93861	58626-38-3			C15H10N2O6	C1CC(=O)N(C1=O)OC(=O)C2=CC(=CC=C2)N3C(=O)C=CC3=O	LLXVXPPXELIDGQ-UHFFFAOYSA-N	No	0	314.054	0
6216	TRIAMCINOLONE DIACETATE	"C08184;D00984"		C25H31FO8	CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)OC(=O)C)O	XGMPVBXKDAHORN-RBWIMXSLSA-N	No	1.9	478.2	0
5312483	6,9-Linoleic acid		HMDB0062238	C18H32O2	CCCCCCCCC=CCC=CCCCCC(=O)O	ZMKDEQUXYDZSNN-UTJQPWESSA-N	No	6.6	280.24	0
123368	2-Chloro-3-methylnaphthoquinone			C11H7ClO2	CC1=C(C(=O)C2=CC=CC=C2C1=O)Cl	WYIOQBYLZGEHCV-UHFFFAOYSA-N	No	2.9	206.013	0
10141	Naphthazarin	C01938		C10H6O4	C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O	RQNVIKXOOKXAJQ-UHFFFAOYSA-N	No	1.8	190.027	0
5461003	gamma-linolenate			C18H29O2-	CCCCCC=CCC=CCC=CCCCCC(=O)[O-]	VZCCETWTMQHEPK-QNEBEIHSSA-M	No	6.5	277.217	-1
51351818	Lyso-GM1			C55H97N3O30	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)N)O	ARKDJZHBBZECNE-LSYRYXEQSA-N	No	-6.9	1279.616	0
124693	NSC-224070			C14H20N4O4	C1CN1C2=C(C(=O)C(=C(C2=O)NCCO)N3CC3)NCCO	MXNZCIQNSJMZST-UHFFFAOYSA-N	No	-1.5	308.148	0
5358812	Methiothepin maleate			C24H28N2O4S2	CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.C(=CC(=O)O)C(=O)O	IWDBEHWZGDSFHR-BTJKTKAUSA-N	Yes	NA	472.149	0
9543333	adipoyl-CoA	C14143	HMDB0004047	C27H44N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)O)O	SPNAEHGLBRRCGL-BIEWRJSYSA-N	No	-5.5	895.163	0
4036	Meclomen			C14H10Cl2NO2-	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl	SBDNJUWAMKYJOX-UHFFFAOYSA-M	No	5.8	294.009	-1
9301	Arecoline hydrobromide			C8H14BrNO2	CN1CCC=C(C1)C(=O)OC.Br	AXOJRQLKMVSHHZ-UHFFFAOYSA-N	Yes	NA	235.021	0
14484	N-Acetylcysteamine			C4H9NOS	CC(=O)NCCS	AXFZADXWLMXITO-UHFFFAOYSA-N	No	-0.2	119.04	0
129671288	N-acetylcysteamine thioester			C4H9NOS2	CC(=O)NCC(S)S	UJCICCWYBFADGY-UHFFFAOYSA-N	No	0.3	151.013	0
200032	Perhydrophentermine			C10H21N	CC(C)(CC1CCCCC1)N	KZVACGSZWDLFHD-UHFFFAOYSA-N	No	3	155.167	0
6420096	Aminomethanol			CH5NO	C(N)O	XMYQHJDBLRZMLW-UHFFFAOYSA-N	No	-1.3	47.037	0
65565	Thymol blue			C27H30O5S	CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O	PRZSXZWFJHEZBJ-UHFFFAOYSA-N	No	6	466.181	0
136242547	Nigrosin			C22H16N6O3	C1=CC=C(C=C1)N=NC2=C(C3=C(C=CC(=C3N)N=NC4=CC=C(C=C4)[N+](=O)[O-])C=C2)O	FXMPOSUWDCSBJG-UHFFFAOYSA-N	No	6.1	412.128	0
3084073	Lanatoside			C49H76O19	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O	YFGQJKBUXPKSAW-ZUDKKNPISA-N	No	1.8	968.498	0
3879	lanatoside C			C49H76O20	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O	JAYAGJDXJIDEKI-UHFFFAOYSA-N	No	0.2	984.493	0
81753811	(3-ethoxypyridin-4-yl)methanamine			C8H12N2O	CCOC1=C(C=CN=C1)CN	WLHARAWFWKBVJM-UHFFFAOYSA-N	No	0	152.095	0
129630236	alanine pyruvate			C6H9NO5	CC(C(=O)OOC(=O)C(=O)C)N	NVEYLYRWCRKVAU-UHFFFAOYSA-N	No	-0.4	175.048	0
62311	20325-40-0			C14H18Cl2N2O2	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl	UXTIAFYTYOEQHV-UHFFFAOYSA-N	Yes	NA	316.075	0
22483774	3-Hydroxybenzidine			C12H12N2O	C1=CC(=CC=C1C2=CC(=C(C=C2)N)O)N	CSXIQWQKAJYFAL-UHFFFAOYSA-N	No	1.8	200.095	0
1672	3-Methoxypropylamine			C4H11NO	COCCCN	FAXDZWQIWUSWJH-UHFFFAOYSA-N	No	-0.5	89.084	0
137699677	disialoganglioside GD3			C70H123N3Na2O29	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)C(C=CCCCCCCCCCCCCC)O.[Na+].[Na+]	LGRBZCLULGFXOD-DQMMGUQESA-L	Yes	NA	1515.804	0
5327147	2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL			C55H112O28	COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	ISGUIIHZEJGUGQ-UHFFFAOYSA-N	No	-4.4	1220.734	0
54692988	Ux-a 46xx			C20H17N3O4S	CC1=CC(=NC=C1)NC(=O)C2=C(C3=C(C4=CC=CC=C4C=C3)S(=O)(=O)N2C)O	KCXSROUGMNGZKS-UHFFFAOYSA-N	No	4.7	395.094	0
443387	hetacillin	"C11729;D01074"	HMDB0014877	C19H23N3O4S	CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)O)C	DXVUYOAEDJXBPY-NFFDBFGFSA-N	No	-0.6	389.141	0
36846	OXETORONE			C21H21NO2	CN(C)CCC=C1C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34	VZVRZTZPHOHSCK-UHFFFAOYSA-N	No	4.1	319.157	0
62700	Ethylene/MA copolymer			C6H6O3	C=C.C1=CC(=O)OC1=O	YYXLGGIKSIZHSF-UHFFFAOYSA-N	Yes	NA	126.032	0
15424	Propoxyphene HCl	D00482		C22H30ClNO2	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.Cl	QMQBBUPJKANITL-MYXGOWFTSA-N	Yes	NA	375.197	0
23663954	FUREGRELATE SODIUM			C15H10NNaO3	C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)[O-].[Na+]	XBTIPIZROJAKOJ-UHFFFAOYSA-M	Yes	NA	275.056	0
107674	selenide			Se-2	[Se-2]	HMUBNCUQSSTAIB-UHFFFAOYSA-N	No	NA	79.917	-2
5284378	81-11-8			C14H14N2O6S2	C1=CC(=C(C=C1N)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N)S(=O)(=O)O	REJHVSOVQBJEBF-OWOJBTEDSA-N	No	0.3	370.029	0
51222	PIRAZOLAC	D05493		C17H12ClFN2O2	C1=CC(=CC=C1C2=CN(N=C2CC(=O)O)C3=CC=C(C=C3)F)Cl	YAMFWQIVVMITPG-UHFFFAOYSA-N	No	3.7	330.057	0
5273621	Desmethoxyyangonin	C09925	HMDB0034270	C14H12O3	COC1=CC(=O)OC(=C1)C=CC2=CC=CC=C2	DKKJNZYHGRUXBS-BQYQJAHWSA-N	No	2.8	228.079	0
440713	Estradiol-3-glucuronide	C05503		C24H32O8	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	MUOHJTRCBBDUOW-QXYWQCSFSA-N	No	1.1	448.21	0
11094804	(S)-(-)-2-Acetoxypropionyl chloride			C5H7ClO3	CC(C(=O)Cl)OC(=O)C	ALHZEIINTQJLOT-VKHMYHEASA-N	No	1.1	150.008	0
73013	Cresol red			C21H18O5S	CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)O)C)O	OBRMNDMBJQTZHV-UHFFFAOYSA-N	No	3.7	382.087	0
165166	Phacolysin			C18H10N4Na2O6S2	C1=CC2=C(C=C1S(=O)(=O)[O-])NC3=C(N2)C=C4C(=C3)N=C5C=CC(=CC5=N4)S(=O)(=O)[O-].[Na+].[Na+]	SZGZILRQIYNODJ-UHFFFAOYSA-L	Yes	NA	487.984	0
129630555	tryptophan glutamate			C16H19N3O6	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OOC(=O)C(CCC(=O)O)N)N	WJUJCGHUCQZKIQ-JHJMLUEUSA-N	No	-1.7	349.127	0
64713	Meclizine dihydrochloride			C25H29Cl3N2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl.Cl	VCTHNOIYJIXQLV-UHFFFAOYSA-N	Yes	NA	462.14	0
441313	PERINDOPRIL ERBUMINE	"C07707;D00624"		C23H43N3O5	CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O.CC(C)(C)N	IYNMDWMQHSMDDE-MHXJNQAMSA-N	Yes	NA	441.32	0
5311167	Halobetasol	D08660		C22H27ClF2O4	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)O)C)O)F)C)F	LEHFPXVYPMWYQD-XHIJKXOTSA-N	No	2.7	428.157	0
2906	Cyclopentylamine			C5H11N	C1CCC(C1)N	NISGSNTVMOOSJQ-UHFFFAOYSA-N	No	0.6	85.089	0
10577	ESTRIOL SUCCINATE	D07920		C26H32O9	CC12CCC3C(C1CC(C2OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O	VBRVDDFOBZNCPF-BRSFZVHSSA-N	No	2.5	488.205	0
20055008	PREDNYLIDENE	D07230		C22H28O5	CC12CC(C3C(C1CC(=C)C2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O	WSVOMANDJDYYEY-CWNVBEKCSA-N	No	1.6	372.194	0
4066	mequitazine	"C12755;D01324"	HMDB0015204	C20H22N2S	C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53	HOKDBMAJZXIPGC-UHFFFAOYSA-N	No	4.6	322.15	0
5464314	Muroctasin			C43H78N6O13	CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	FKHUGQZRBPETJR-RXSRXONKSA-N	No	4.4	886.563	0
68721	Doxaminol			C26H29NO3	CN(CCC1C2=CC=CC=C2COC3=CC=CC=C13)CC(COC4=CC=CC=C4)O	SZQLTQPHXXXMNC-UHFFFAOYSA-N	No	4.6	403.215	0
444000	Estramustine phosphate sodium	"C13031;D02398"		C23H30Cl2NNa2O6P	CC12CCC3C(C1CCC2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]	IIUMCNJTGSMNRO-VVSKJQCTSA-L	Yes	NA	563.098	0
91274	Tiagabine hydrochloride	D02097		C20H26ClNO2S2	CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C.Cl	YUKARLAABCGMCN-PKLMIRHRSA-N	Yes	NA	411.109	0
101604777	119256-78-9			C16H17ClN3NaO4	CCCCC1=NC(=C(N1CC2=CC=CC=C2[N+](=O)[O-])CC(=O)[O-])Cl.[Na+]	IOLLRZYQFFZPKF-UHFFFAOYSA-M	Yes	NA	373.081	0
158758	(S)-(+)-rolipram			C16H21NO3	COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3	HJORMJIFDVBMOB-GFCCVEGCSA-N	No	2.2	275.152	0
128274	SDZ89-485			C16H20ClN3O	CC(C)(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O	LHDGDQZODHEIPT-INIZCTEOSA-N	No	3.3	305.129	0
19357625	quinoline dihydrochloride			C9H9Cl2N	C1=CC=C2C(=C1)C=CC=N2.Cl.Cl	BTUQCUPQFZHMNS-UHFFFAOYSA-N	Yes	NA	201.011	0
82291	Allylamine hydrochloride			C3H8ClN	C=CCN.Cl	MLGWTHRHHANFCC-UHFFFAOYSA-N	Yes	NA	93.035	0
16693908	CRYOLITE	C18816		AlF6Na3	F[Al-3](F)(F)(F)(F)F.[Na+].[Na+].[Na+]	REHXRBDMVPYGJX-UHFFFAOYSA-H	Yes	NA	209.941	0
51132	2-Methoxypropyl acetate			C6H12O3	CC(COC(=O)C)OC	BTZVKSVLFLRBRE-UHFFFAOYSA-N	No	0.4	132.079	0
12301	ETHOXYACETIC ACID		HMDB0031212	C4H8O3	CCOCC(=O)O	YZGQDNOIGFBYKF-UHFFFAOYSA-N	No	0	104.047	0
5953	quinidine	"C06527;D08458"		C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	LOUPRKONTZGTKE-NBGVHYBESA-N	No	2.9	324.184	0
5353283	15-Hydroxy-5,8,11,13-eicosatetraenoic acid			C20H32O3	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O	JSFATNQSLKRBCI-NLORQXDXSA-N	No	5.1	320.235	0
3570295	Scirpentriol		HMDB0035846	C15H22O5	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)O)C)CO	PXEBOIUZEXXBGH-UHFFFAOYSA-N	No	-1	282.147	0
10894	4-IODOPHENOL			C6H5IO	C1=CC(=CC=C1O)I	VSMDINRNYYEDRN-UHFFFAOYSA-N	No	2.9	219.939	0
5210	sibutramine	"C07247;D08513"	HMDB0015237	C17H26ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	UNAANXDKBXWMLN-UHFFFAOYSA-N	No	5.4	279.175	0
64764	Sibutramine hydrochloride			C17H27Cl2N	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C.Cl	UWAOJIWUVCMBAZ-UHFFFAOYSA-N	Yes	NA	315.152	0
71219	Pipequaline			C22H24N2	C1CNCCC1CCC2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4	AMEWZCMTSIONOX-UHFFFAOYSA-N	No	5	316.194	0
17751012	1449-05-4			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-JNYFVOPZSA-N	No	6.4	470.34	0
129628128	cobalt-edta			C9H16CoN2O8-	[CH2-]N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O[Co]=O	YMMXKXKTCZDAAM-UHFFFAOYSA-M	Yes	NA	339.024	-1
637997	4031-15-6			C4H5NO	C1C=CC(=O)N1	CDCHBOQVXIGZHA-UHFFFAOYSA-N	No	-0.4	83.037	0
407617	Mauveine			C27H25N4+	CC1=CC=C(C=C1)[N+]2=C3C=C(C(=CC3=NC4=C2C=C(C(=C4)C)N)C)NC5=CC=CC=C5	GZIROVCEVALULC-UHFFFAOYSA-O	No	6.4	405.208	1
68706	Lonazolac	D07265		C17H13ClN2O2	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)O	XVUQHFRQHBLHQD-UHFFFAOYSA-N	No	3.6	312.067	0
135666517	Biolf 143			C12H18N6O4	CN(C)C=NC1=NC2=C(C(=O)N1)N=CN2COC(CO)CO	GDQDKKCGUKUZBT-LHHJGKSTSA-N	No	-1.9	310.139	0
14071	TRIDECYL ACETATE			C15H30O2	CCCCCCCCCCCCCOC(=O)C	ZDRNMODJXFOYMN-UHFFFAOYSA-N	No	6.1	242.225	0
6442054	3,4-Dehydrochlorambucil			C14H17Cl2NO2	C1=CC(=CC=C1C=CCC(=O)O)N(CCCl)CCCl	PXOQTPQOIMSYSF-OWOJBTEDSA-N	No	3.3	301.064	0
156294	UNII-O14QWZ0EF7			C21H29N3O	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	UVTNFZQICZKOEM-OAQYLSRUSA-N	No	3.2	339.231	0
5288082	(2E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid			C14H19NO3	CCN(CC)C1=CC(=C(C=C1)C=C(C)C(=O)O)O	JAEWDFYDSACHDN-CSKARUKUSA-N	No	2.7	249.136	0
23676736	Trifloxysulfuron-sodium			C14H13F3N5NaO6S	COC1=CC(=NC(=N1)NC(=O)[N-]S(=O)(=O)C2=C(C=CC=N2)OCC(F)(F)F)OC.[Na+]	UFEIWEXHHOXPGP-UHFFFAOYSA-M	Yes	NA	459.044	0
280286	Elaeocarpine			C16H19NO2	CC1=C2C(=CC=C1)OC3CCN4CCCC4C3C2=O	DXTYYNIKCKARPP-UHFFFAOYSA-N	No	2.6	257.142	0
64760	Zomepirac glucuronide			C21H22ClNO9	CC1=C(N(C(=C1)CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)C(=O)C3=CC=C(C=C3)Cl	FNGKIZYZSHHXJZ-ZFORQUDYSA-N	No	1.3	467.098	0
20788577	2,3-dihydroxybutanedioic acid, oxamethane, oxamethane			C4H10O8	C(C(C(=O)O)O)(C(=O)O)O.O.O	DHWVDLFBAPQUOT-UHFFFAOYSA-N	Yes	NA	186.038	0
50963	Cimetidine hydrochloride	D03503		C10H17ClN6S	CC1=C(N=CN1)CSCCNC(=NC)NC#N.Cl	QJHCNBWLPSXHBL-UHFFFAOYSA-N	Yes	NA	288.092	0
10903	Methoxyethane			C3H8O	CCOC	XOBKSJJDNFUZPF-UHFFFAOYSA-N	No	0.4	60.058	0
10901	Aminoacetonitrile			C2H4N2	C(C#N)N	DFNYGALUNNFWKJ-UHFFFAOYSA-N	No	-1.4	56.037	0
15920287	Bronze			CuSn	[Cu].[Sn]	KUNSUQLRTQLHQQ-UHFFFAOYSA-N	Yes	NA	182.832	0
5461023	hexacosanoate			C26H51O2-	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]	XMHIUKTWLZUKEX-UHFFFAOYSA-M	No	12.4	395.389	-1
8555	Kappadione			C11H8Na4O8P2	CC1=C(C2=CC=CC=C2C(=C1)OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]	GZBACHSOZNEZOG-UHFFFAOYSA-J	Yes	NA	421.929	0
123168	Triethylamine N-oxide			C6H15NO	CC[N+](CC)(CC)[O-]	LFMTUFVYMCDPGY-UHFFFAOYSA-N	No	0.8	117.115	0
253793	Curine			C36H38N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC	NGZXDRGWBULKFA-VSGBNLITSA-N	No	6	594.273	0
31256	Diacetone alcohol		HMDB0031511	C6H12O2	CC(=O)CC(C)(C)O	SWXVUIWOUIDPGS-UHFFFAOYSA-N	No	-0.2	116.084	0
51576	ACIFRAN	D02753		C12H10O4	CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2	DFDGRKNOFOJBAJ-UHFFFAOYSA-N	No	1.7	218.058	0
74865	2-(2-Aminoethyl)phenol			C8H11NO	C1=CC=C(C(=C1)CCN)O	FMEVAQARAVDUNY-UHFFFAOYSA-N	No	1	137.084	0
10090	Normethadone	D07384		C20H25NO	CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	WCJFBSYALHQBSK-UHFFFAOYSA-N	No	3.5	295.194	0
4558810	AC1NCH4L			Gd2O3	O=[Gd]O[Gd]=O	RNYFGGMJZRTZKO-UHFFFAOYSA-N	No	NA	365.836	0
173712	Chlorohaloperidol			C21H23Cl2NO2	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)Cl	QETRGFJTEVVJTC-UHFFFAOYSA-N	No	3.8	391.111	0
2782053	22007-68-7			C4H11ClN2	CC(C)C(=N)N.Cl	VWXLCWNPSOUPPE-UHFFFAOYSA-N	Yes	NA	122.061	0
102597324	Compound Mc			C41H70O10	CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCCC4(C)C)C)C)C)OC5C(C(C(C(O5)COC6C(C(C(O6)CO)O)O)O)O)O)C	QACFVTGYLGHMEX-OMDSHPQHSA-N	No	6.9	722.497	0
93501	Diphenyl hydrogen orthoborate			C12H11BO3	B(O)(OC1=CC=CC=C1)OC2=CC=CC=C2	HORRDWBRNSMTIZ-UHFFFAOYSA-N	No	NA	214.08	0
65203	Rhodamine 110			C20H15ClN2O3	C1=CC=C(C(=C1)C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N)C(=O)O.[Cl-]	JNGRENQDBKMCCR-UHFFFAOYSA-N	Yes	NA	366.077	0
21674	Rhodium(II) acetate			C4H6O4Rh	CC(=O)[O-].CC(=O)[O-].[Rh+2]	ITDJKCJYYAQMRO-UHFFFAOYSA-L	Yes	NA	220.932	0
20806	Trichoderonin			C17H24O4	CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)OC(=O)C)C)C	HNEGCRMUYSKRRR-IKIFYQGPSA-N	No	1.8	292.167	0
71405	Pirenzepine dihydrochloride	D01297		C19H23Cl2N5O2	CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4.Cl.Cl	FFNMBRCFFADNAO-UHFFFAOYSA-N	Yes	NA	423.123	0
3082615	Ro-16-3177			C11H15ClN2O2	C1=CC(=CC=C1C(=O)NCCNCCO)Cl	SPHJOGBBUGIRAM-UHFFFAOYSA-N	No	0.7	242.082	0
75159	EA hydrochloride			C4H10ClNO	CCOC(=[NH2+])C.[Cl-]	WGMHMVLZFAJNOT-UHFFFAOYSA-N	Yes	NA	123.045	0
9117	Benzo[ghi]perylene	C14318		C22H12	C1=CC2=C3C(=C1)C4=CC=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2	GYFAGKUZYNFMBN-UHFFFAOYSA-N	No	6.6	276.094	0
49967	Vinzolidine			C48H58ClN5O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C1(C8N6C)C(=O)N(C(=O)O1)CCCl)OC(=O)C)CC)OC)C(=O)OC)O	MMRCWWRFYLZGAE-XKNYYMMHSA-N	No	4.5	883.392	0
38946	Indicine N-oxide			C15H25NO6	CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O	DNAWGBOKUFFVMB-UHFFFAOYSA-N	No	-1	315.168	0
25108552	Meosuc-Ala-Ala-Pro-Val-7-Amino-4-Trifluoro-Methylcoumarin			C31H38F3N5O9	CC(C)C(C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC	FLFLPZJVJVKNIW-BYRWETQCSA-N	No	1.5	681.262	0
24640	IODINE MONOCHLORIDE			ClI	ClI	QZRGKCOWNLSUDK-UHFFFAOYSA-N	No	1.7	161.873	0
4410	nadifloxacin	D01147		C19H21FN2O4	CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)O)F)C(=O)O	JYJTVFIEFKZWCJ-UHFFFAOYSA-N	No	2.9	360.149	0
21493811	1(2h)-pyridinecarboxylic acid,2-oxo-			C6H5NO3	C1=CC(=O)N(C=C1)C(=O)O	YSLIPUSJNFIFAB-UHFFFAOYSA-N	No	0.8	139.027	0
6439941	UNII-J64J7O64HY			C30H26O12	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O	WPQRDUGBKUNFJW-ZZSHFKPLSA-N	No	2.6	578.142	0
9688	Phenyl-p-benzoquinone			C12H8O2	C1=CC=C(C=C1)C2=CC(=O)C=CC2=O	RLQZIECDMISZHS-UHFFFAOYSA-N	No	1.7	184.052	0
119095	Stichoposide			C43H68O13	CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(C4CC=C5C(C4(C3)C)CCC67C5(CCC6C(OC7=O)(C)CC(CC(C)C)OC(=O)C)C)(C)C)O)O)O)O)O	LZPPMXGTNICIOQ-UHFFFAOYSA-N	No	4	792.466	0
18619901	mono-p-nonylphenyl ether			C30H46O	CCCCCCCCCC1=CC=C(C=C1)OC2=CC=C(C=C2)CCCCCCCCC	CKQAOGOZKZJUGA-UHFFFAOYSA-N	No	12.6	422.355	0
21864423	NSC256439			C26H28ClNO9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O.Cl	JVHPTYWUBOQMBP-UHFFFAOYSA-N	Yes	NA	533.145	0
57513	Cyclodisone			C3H6O6S2	C1COS(=O)(=O)CS(=O)(=O)O1	RYIRMSRYCSMGJA-UHFFFAOYSA-N	No	-1.1	201.961	0
73114	Sclareol			C20H36O2	CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C	XVULBTBTFGYVRC-FFADBYAMSA-N	No	4.9	308.272	0
11107904	Sclareol glycol			C16H30O2	CC1(CCCC2(C1CCC(C2CCO)(C)O)C)C	AIALTZSQORJYNJ-LQKXBSAESA-N	No	3.7	254.225	0
3815167	Thioacetate			C2H3OS-	CC(=O)[S-]	DUYAAUVXQSMXQP-UHFFFAOYSA-M	No	0.3	74.99	-1
2826	Pseudococaine			C17H21NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC	ZPUCINDJVBIVPJ-UHFFFAOYSA-N	No	2.3	303.147	0
10176	CHOLANTHRENE			C20H14	C1CC2=C3C1=CC=CC3=CC4=C2C=CC5=CC=CC=C54	KVFJBIQWENJTDM-UHFFFAOYSA-N	No	6.1	254.11	0
168688	1,1-Dibromotetrafluoroethane			C2Br2F4	C(C(F)(Br)Br)(F)(F)F	JLGADZLAECENGR-UHFFFAOYSA-N	No	3.3	259.828	0
89125	2-Ethoxyethyl 2-cyanoacrylate			C8H11NO3	CCOCCOC(=O)C(=C)C#N	IQDPHMACOQAPBQ-UHFFFAOYSA-N	No	0.9	169.074	0
23948	Rhodium			Rh	[Rh]	MHOVAHRLVXNVSD-UHFFFAOYSA-N	No	NA	102.905	0
5376507	Menaquinone 8			C51H72O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	LXKDFTDVRVLXFY-WQWYCSGDSA-N	No	16.4	716.553	0
145156	4-Hydroxybenzyl			C7H7O	[CH2]C1=CC=C(C=C1)O	ZVEWFTICTSQBDM-UHFFFAOYSA-N	No	1.9	107.05	0
102284669	quinoneimine			C23H27N3O8	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=C3C=C(C=CC3O)OC4C(C(C(C(O4)CO)O)O)O	YZWKCAPMKIDCIB-ULDRFZLVSA-N	No	0.2	473.18	0
54191655	deoxycortisol			C21H32O4	CC12CCCC=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	PIXWCROTAFQBCH-VWUMJDOOSA-N	No	3	348.23	0
5378630	Nomelidine			C15H15BrN2	CNCC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2	AZFZKANGXPSDEA-NVNXTCNLSA-N	No	3.4	302.042	0
2075	aklomide	D02785		C7H5ClN2O3	C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N	GFGSZUNNBQXGMK-UHFFFAOYSA-N	No	1.4	199.999	0
3035198	4-Hydroxytoremifene			C26H28ClNO2	CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=C(C=C3)O	OIUCUUXSMIJSEB-QPLCGJKRSA-N	No	6.8	421.181	0
59116084	beta-D-galactosyl			C7H14O5	CC1C(C(C(C(O1)CO)O)O)O	VUWMDLRKEQUSPZ-ULQPCXBYSA-N	No	-1.6	178.084	0
100526	N-Acetyldopamine		HMDB0041943	C10H13NO3	CC(=O)NCCC1=CC(=C(C=C1)O)O	OFSAJYZMIPNPHE-UHFFFAOYSA-N	No	-0.7	195.09	0
8768	3,4-Dihydroxybenzaldehyde	C16700	HMDB0059965	C7H6O3	C1=CC(=C(C=C1C=O)O)O	IBGBGRVKPALMCQ-UHFFFAOYSA-N	No	1.3	138.032	0
3013170	Laccase			C44H69N11O20	CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)N	AYXDLUGNBPVAHO-VZWDUYIWSA-N	No	-7	1071.472	0
135401234	Syringaldazine			C18H20N2O6	COC1=CC(=CC(=C1O)OC)C=NN=CC2=CC(=C(C(=C2)OC)O)OC	YARKTHNUMGKMGS-LQGKIZFRSA-N	No	2.5	360.132	0
7253	Methylhydroquinone			C7H8O2	CC1=C(C=CC(=C1)O)O	CNHDIAIOKMXOLK-UHFFFAOYSA-N	No	1	124.052	0
2735045	140-89-6			C3H5KOS2	CCOC(=S)[S-].[K+]	JCBJVAJGLKENNC-UHFFFAOYSA-M	Yes	NA	159.942	0
11157	Benzylhydrazine			C7H10N2	C1=CC=C(C=C1)CNN	NHOWLEZFTHYCTP-UHFFFAOYSA-N	No	0.8	122.084	0
9577272	Cgp 28014	C15477		C12H19N3O	CCCN(CCC)C=NC1=CC=CC(=O)N1	MEYPAYJYAZKERR-JLHYYAGUSA-N	No	1.9	221.153	0
239041	Propargylamine			C3H5N	C#CCN	JKANAVGODYYCQF-UHFFFAOYSA-N	No	-0.4	55.042	0
9008	Edetate trisodium	D03947		C10H13N2Na3O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Na+]	QZKRHPLGUJDVAR-UHFFFAOYSA-K	Yes	NA	358.036	0
122797	4'-Demethylepipodophyllotoxin	C21185		C21H20O8	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O	YVCVYCSAAZQOJI-JHQYFNNDSA-N	No	1.7	400.116	0
122244	Mpomeovt			C48H74N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)C(=O)N4CCCC4C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	ZWVZXPFUQHTUKV-DCFRFDPNSA-N	No	-1.7	1074.499	0
14403	AFBI	C06800	HMDB0006552	C17H12O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1	OQIQSTLJSLGHID-UHFFFAOYSA-N	No	1.6	312.063	0
41049	Meptazinol	D08182		C15H23NO	CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O	JLICHNCFTLFZJN-UHFFFAOYSA-N	No	3.4	233.178	0
21670824	4-androstene			C19H30	CC12CCCC1C3CCC4=CCCCC4(C3CC2)C	IATKKATWPOVYCC-VMXHOPILSA-N	No	6.6	258.235	0
6437860	Pectenotoxin 1	C16871		C47H70O15	CC1CCOC(C1O)(C2CC3C(O2)C=CC(=CC(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)CO)C)C)C)O	KJWMGLBVDNMNQW-VWTMXFPPSA-N	No	2.8	874.471	0
134319	1,4-Diacetoxy-2,3-dicyanobenzene			C12H8N2O4	CC(=O)OC1=C(C(=C(C=C1)OC(=O)C)C#N)C#N	VXDCGBVAZDYTFK-UHFFFAOYSA-N	No	0.9	244.048	0
431734	Anatoxin A	C10841		C10H15NO	CC(=O)C1=CCCC2CCC1N2	SGNXVBOIDPPRJJ-UHFFFAOYSA-N	No	0.8	165.115	0
61946	Triethylamine phosphate			C6H18NO4P	CCN(CC)CC.OP(=O)(O)O	UNXNGGMLCSMSLH-UHFFFAOYSA-N	Yes	NA	199.097	0
5282468	tosufloxacin tosilate	D01996		C26H25F3N4O7S	CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O	SSULTCPIIYRGFQ-UHFFFAOYSA-N	Yes	NA	594.14	0
5343	SULFISOMIDINE	D01526		C12H14N4O2S	CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N	YZMCKZRAOLZXAZ-UHFFFAOYSA-N	No	1.2	278.084	0
23663953	Tianeptine sodium	D08589		C21H24ClN2NaO4S	CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)[O-].[Na+]	ZLBSUOGMZDXYKE-UHFFFAOYSA-M	Yes	NA	458.104	0
131683	1-Thio-alpha-tocopherol			C31H52O2S	CC1=C(C(=C2CCC(SC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C	PHDCNCCBUMXPPQ-CEFNRUSXSA-N	No	11.3	488.369	0
42140	1,2,3,6,7,8-HEXACHLORODIBENZOFURAN	C18109		C12H2Cl6O	C1=C2C3=C(C(=C(C=C3OC2=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	JEYJJJXOFWNEHN-UHFFFAOYSA-N	No	6.9	373.821	0
592735	Alkergot			C33H45N5O5	CCC(C)(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	YLXBZBPHTNJZQE-UHFFFAOYSA-N	No	3.5	591.342	0
96400	7149-49-7			C12H8O2	C1=CC=C2C=C(C(=CC2=C1)C=O)C=O	ZIPLKLQPLOWLTM-UHFFFAOYSA-N	No	2.1	184.052	0
14275443	2H-Benz[f]isoindole-1-carbonitrile			C13H8N2	C1=CC2=CC3=CNC(=C3C=C2C=C1)C#N	OLVUIXNBDVBFJI-UHFFFAOYSA-N	No	3.3	192.069	0
22045971	2180-70-3			C12H25Na	CCCCCCCCCCC[CH2-].[Na+]	BRPNNYXZQLLLSN-UHFFFAOYSA-N	Yes	NA	192.185	0
56260	Antineoplaston A10			C13H14N2O3	C1CC(=O)NC(=O)C1NC(=O)CC2=CC=CC=C2	OQGRFQCUGLKSAV-JTQLQIEISA-N	No	0.4	246.1	0
68047	Formamidine			CH4N2	C(=N)N	PNKUSGQVOMIXLU-UHFFFAOYSA-N	No	-0.8	44.037	0
53748491	3h-sucrose			C12H22O11	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O	CZMRCDWAGMRECN-PUVWEJBASA-N	No	-3.7	342.116	0
572	fosmidomycin			C4H10NO5P	C(CN(C=O)O)CP(=O)(O)O	GJXWDTUCERCKIX-UHFFFAOYSA-N	No	-2.2	183.03	0
71957	Alafosfalin			C5H13N2O4P	CC(C(=O)NC(C)P(=O)(O)O)N	BHAYDBSYOBONRV-IUYQGCFVSA-N	No	-4.5	196.061	0
93095	fosfomycin calcium	"C13964;D07995"		C3H5CaO4P	CC1C(O1)P(=O)([O-])[O-].[Ca+2]	YMZJBJPWTXJQMR-LJUKVTEVSA-L	Yes	NA	175.955	0
137234558	pyruvoyltetrahydropterin			C9H11N5O3	CC(=O)C(=O)NC1=NC2=C(C(=O)N1)NCCN2	HDFGCPJLLOAHLR-UHFFFAOYSA-N	No	-1.1	237.086	0
9577331	5-Hydroxydantrolene		HMDB0060776	C14H10N4O6	C1=CC(=CC=C1C2=CC=C(O2)C=NN3C(C(=O)NC3=O)O)[N+](=O)[O-]	PGORTQZSSAZLCK-VIZOYTHASA-N	No	1.1	330.06	0
313030	7-Ketolithocholic acid			C24H38O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C	DXOCDBGWDZAYRQ-UHFFFAOYSA-N	No	4.6	390.277	0
6096880	Edetate calcium disodium	D03943		C10H14CaN2Na2O9	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Ca+2]	JHECKPXUCKQCSH-UHFFFAOYSA-J	Yes	NA	392.012	0
84512	CALCIUM FLUORIDE			CaF2	[F-].[F-].[Ca+2]	WUKWITHWXAAZEY-UHFFFAOYSA-L	Yes	NA	77.959	0
688372	L-Alanine 2-naphthylamide			C13H14N2O	CC(C(=O)NC1=CC2=CC=CC=C2C=C1)N	RQHPADKWNYTHOH-VIFPVBQESA-N	No	1.8	214.111	0
156423	Lormetazepam glucuronide			C22H20Cl2N2O8	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=C4Cl	NBILRGWHLWNKBM-RYQNVSPKSA-N	No	1.1	510.06	0
5702098	Nylidrin hydrochloride	D01543		C19H26ClNO2	CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O.Cl	CLJHABUMMDMAFA-UHFFFAOYSA-N	Yes	NA	335.165	0
123750	d(CH2)5-Davp			C51H72N14O12S2	C1CCC2(CC1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS2)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4)CC5=CC=C(C=C5)O	MRYSKEUMROCLKK-SUYLDMIWSA-N	No	-2.4	1136.49	0
3036001	Dmap-ethyl-paf			C30H57N2O6P	CCCCCCCCCCCCCCCCOCC(COP([O-])OCC[N+]1=CC(=O)C(C=C1)N(C)C)OCC	FTTDBZNMICPROO-UHFFFAOYSA-N	No	6.9	572.395	0
72088	Feprosidnine			C11H13N3O	CC(CC1=CC=CC=C1)[N+]2=CC(=N)O[N-]2	HFLCEELTJROKMJ-UHFFFAOYSA-N	No	2.7	203.106	0
10012877	MAGNESIUM GLYCEROPHOSPHATE			C3H7MgO6P	C(C(COP(=O)([O-])[O-])O)O.[Mg+2]	BHJKUVVFSKEBEX-UHFFFAOYSA-L	Yes	NA	193.983	0
11160133	UNII-VDT1WE1IVQ			C14H14N2	C1=CC=C2C(=C1)C3=C(N2)C(=CC=C3)CCN	HWTAKVLMACWHLD-UHFFFAOYSA-N	No	2.7	210.116	0
123955	magnesium hydrogen phosphate			HMgO4P	OP(=O)([O-])[O-].[Mg+2]	MHJAJDCZWVHCPF-UHFFFAOYSA-L	Yes	NA	119.946	0
74242	2,2,2-Trifluoroethanesulfonyl chloride			C2H2ClF3O2S	C(C(F)(F)F)S(=O)(=O)Cl	CXCHEKCRJQRVNG-UHFFFAOYSA-N	No	1.5	181.942	0
449469	L-Adenosine-5'-Diphosphate			C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O	XTWYTFMLZFPYCI-DEGSGYPDSA-N	No	-4.6	427.029	0
3080703	2-Chloro-ADP			C10H14ClN5O10P2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(N=C2N)Cl	POWNGKCXGCOKLX-UUOKFMHZSA-N	No	-3.7	460.99	0
129979	Arginine-glycine-aspartate-O-methyltyrosine amide			C22H34N8O7	COC1=CC=C(C=C1)CC(C(=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N)N	YAYLYOCENKWKIB-JYJNAYRXSA-N	No	-5.4	522.255	0
11773	TRIPHENYLARSINE			C18H15As	C1=CC=C(C=C1)[As](C2=CC=CC=C2)C3=CC=CC=C3	BPLUKJNHPBNVQL-UHFFFAOYSA-N	No	NA	306.039	0
135402034	9-beta-Arabinosylguanine			C10H13N5O5	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N	NYHBQMYGNKIUIF-UHFFFAOYSA-N	No	-1.9	283.092	0
444254	acarbose			C25H43NO18	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	XUFXOAAUWZOOIT-SXARVLRPSA-N	No	-8.5	645.248	0
2998	NONIVAMIDE	D08282	HMDB0029846	C17H27NO3	CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	RGOVYLWUIBMPGK-UHFFFAOYSA-N	No	4.2	293.199	0
159618	Deoxycorticosterone sulfate			C21H30O6S	CC12CCC3C(C1CCC2C(=O)COS(=O)(=O)O)CCC4=CC(=O)CCC34C	PFWWYTIRUGAMOH-YFWFAHHUSA-N	No	2.5	410.176	0
63060	Tamoxifen-N-oxide			C26H29NO2	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCC[N+](C)(C)[O-])C3=CC=CC=C3	YAASNACECBQAFW-UHFFFAOYSA-N	No	6.6	387.22	0
3063036	N,N'-Diallylpentobarbital			C17H26N2O3	CCCC(C)C1(C(=O)N(C(=O)N(C1=O)CC=C)CC=C)CC	QRZXQPATUWXGQM-UHFFFAOYSA-N	No	3.7	306.194	0
65879	Pirtenidine			C21H38N2	CCCCCCCCN=C1C=CN(C=C1)CCCCCCCC	RGTPDNXJDCPXAB-UHFFFAOYSA-N	No	7.2	318.303	0
54545194	glutamyl pyruvate			C8H11NO6	CC(=O)C(=O)OC(=O)C(CCC(=O)O)N	ZGASRUHPFWFDDT-YFKPBYRVSA-N	No	-3.5	217.059	0
23205	HELENALIN	C09473		C15H18O4	CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2	ZVLOPMNVFLSSAA-XEPQRQSNSA-N	No	1.4	262.121	0
89579	Orellanine			C10H8N2O6	C1=CN(C(=C(C1=O)O)C2=C(C(=O)C=CN2O)O)O	JGRNMEQUBVRSQR-UHFFFAOYSA-N	No	-1	252.038	0
156245	Orelline			C10H8N2O4	C1=CNC(=C(C1=O)O)C2=C(C(=O)C=CN2)O	KGTLLZFATVDCCC-UHFFFAOYSA-N	No	-0.3	220.048	0
16211560	Lead titanate			O3PbTi	[O-][Ti](=O)[O-].[Pb+2]	NKZSPGSOXYXWQA-UHFFFAOYSA-N	Yes	NA	303.909	0
159452	Lead zirconate titanate			O5PbTiZr	[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Zr+4].[Pb+2]	HFGPZNIAWCZYJU-UHFFFAOYSA-N	Yes	NA	425.804	0
4138	DL-Methyldopa			C10H13NO4	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N	CJCSPKMFHVPWAR-UHFFFAOYSA-N	No	-1.9	211.084	0
57031549	SCHEMBL3066173			C19H24N2O2	CC(C)N1C=C2CC3C(CC(CN3C)C(=O)O)C4=C2C1=CC=C4	NAGMITMLYCSORO-RJPUVWTNSA-N	No	0.3	312.184	0
2463	budralazine			C14H16N4	CC(=CC(=NNC1=NN=CC2=CC=CC=C21)C)C	DQGFCLJXYFXXIJ-UHFFFAOYSA-N	No	3.1	240.137	0
25805	N-Amyl-N-methylnitrosamine			C6H14N2O	CCCCCN(C)N=O	KSFCDINBDBFFSI-UHFFFAOYSA-N	No	2	130.111	0
44149386	Lactose-1-phosphate			C12H23O14P	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OP(=O)(O)O)CO)O)O)O)O	VRKQBSISJQUWFI-VLWCUQPCSA-N	No	-5.8	422.083	0
167489	alpha-maltose 1-phosphate	C20237		C12H23O14P	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OP(=O)(O)O)CO)O)O)O)O	VRKQBSISJQUWFI-QUYVBRFLSA-N	No	-5.8	422.083	0
34458	Canadine			C20H21NO4	COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC	VZTUIEROBZXUFA-UHFFFAOYSA-N	No	3.1	339.147	0
6917762	Falintolol			C12H24N2O2	CC(=NOCC(CNC(C)(C)C)O)C1CC1	IYQDIWRBEQWANY-NTEUORMPSA-N	No	0.9	228.184	0
53309	DICLOBUTRAZOL	C11235		C15H19Cl2N3O	CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	URDNHJIVMYZFRT-UHFFFAOYSA-N	No	3.8	327.091	0
96098	3-Methylisoxazole			C4H5NO	CC1=NOC=C1	CUMCMYMKECWGHO-UHFFFAOYSA-N	No	0.8	83.037	0
115208	Tifluadom	"C11797;D02694"		C22H20FN3OS	CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4	NPGABYHTDVGGJK-UHFFFAOYSA-N	No	4	393.131	0
135474990	24521-76-4			C5H4N4OS	C1=NNC2=C1C(=O)NC(=S)N2	SXRSXYWROQWSGJ-UHFFFAOYSA-N	No	-0.3	168.011	0
17877852	3,4-dihydrophenylacetic acid			C8H10O2	C1CC=C(C=C1)CC(=O)O	OWHRXGOUYLKIPH-UHFFFAOYSA-N	No	1.2	138.068	0
5820	DIBENAMINE			C16H18ClN	C1=CC=C(C=C1)CN(CCCl)CC2=CC=CC=C2	GSLWSSUWNCJILM-UHFFFAOYSA-N	No	3.8	259.113	0
6708482	fosinopril	"C07016;D07992"		C30H46NO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3	BIDNLKIUORFRQP-AJTMIRJTSA-N	No	6.2	563.301	0
9191	Benzo[h]quinoline			C13H9N	C1=CC=C2C(=C1)C=CC3=C2N=CC=C3	WZJYKHNJTSNBHV-UHFFFAOYSA-N	No	3.4	179.073	0
6438588	Cholesteryl oleyl ether			C45H80O	CCCCCCCCC=CCCCCCCCCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	GHVGZBRESGTIJT-NSFMYWSZSA-N	No	17	636.621	0
53356688	Sda antigen			C39H65N3O29	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)CO)OC4C(OC(C(C4O)NC(=O)C)OC5C(C(OC(C5O)O)CO)O)CO)O)O	FSHVDDBXSOOGMA-CKRVADEWSA-N	No	-10.9	1039.37	0
10057320	Bleomycin A5			C57H89N19O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O	QYOAUOAXCQAEMW-UTXKDXHTSA-N	No	-8.8	1439.592	0
107841	Ethacizine	D10503		C22H27N3O3S	CCN(CC)CCC(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)NC(=O)OCC	PQXGNJKJMFUPPM-UHFFFAOYSA-N	No	4.1	413.177	0
114817	pilsicainide hydrochloride			C17H25ClN2O	CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3.Cl	NZOSVDHCTCLGEB-UHFFFAOYSA-N	Yes	NA	308.166	0
127832	1-Methoxy-5-methylphenazinium methyl sulfate			C15H16N2O5S	C[N+]1=C2C=CC=C(C2=NC3=CC=CC=C31)OC.COS(=O)(=O)[O-]	MASUWVVNWALEEM-UHFFFAOYSA-M	Yes	NA	336.078	0
40399	EXIFONE			C13H10O7	C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O	XEDWWPGWIXPVRQ-UHFFFAOYSA-N	No	1.7	278.043	0
114772	5-Hydroxydopamine		HMDB0004817	C8H11NO3	C1=C(C=C(C(=C1O)O)O)CCN	LCAINUZZHIZKKS-UHFFFAOYSA-N	No	0.2	169.074	0
21327	5255-75-4	C04274		C9H9NO4	C1C(O1)COC2=CC=C(C=C2)[N+](=O)[O-]	FPIGOBKNDYAZTP-UHFFFAOYSA-N	No	1.4	195.053	0
5513	Tomatine		HMDB0034103	C50H83NO21	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1	REJLGAUYTKNVJM-UHFFFAOYSA-N	No	-0.7	1033.546	0
21651427	1196-42-5			C6H6N4S	CC1=C2C(=NC(=S)N1)N=CN2	RETZWTMHXMVXSV-UHFFFAOYSA-N	No	-0.2	166.031	0
11437738	Quinone A			C15H14O6	CC1C(C2=C(C(O1)C)C(=O)C3=C(C=C(C=C3C2=O)O)O)O	LJEROUHPDCFEGJ-VVTLTYDVSA-N	No	0.7	290.079	0
195414	Gly-cholecystokinin			C51H64N10O18S3	CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N	OJFGNERXEAHCAZ-YJXWTMGESA-N	No	-2.3	1200.356	0
6973	5-Methylsalicylic acid			C8H8O3	CC1=CC(=C(C=C1)O)C(=O)O	DLGBEGBHXSAQOC-UHFFFAOYSA-N	No	2.8	152.047	0
13847684	UNII-E62CXB6K51			C10H22N4O8	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.N.N	KYQODXQIAJFKPH-UHFFFAOYSA-N	Yes	NA	326.144	0
56955933	Lime nitrogen			CCaN2	C(=[N-])=[N-].[Ca+2]	MYFXBBAEXORJNB-UHFFFAOYSA-N	Yes	NA	79.969	0
5813	(+/-)-Norepinephrine (+)-bitartrate salt			C12H17NO9	C1=CC(=C(C=C1C(CN)O)O)O.C(C(C(=O)O)O)(C(=O)O)O	WNPNNLQNNJQYFA-LREBCSMRSA-N	Yes	NA	319.09	0
132283	Cfp-F-pab			C26H26N2O5	C1=CC=C(C=C1)CCC(C(=O)O)NC(CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)C(=O)O	PBJMSFZKOFKHIE-UHFFFAOYSA-N	No	1.9	446.184	0
12533	OCTADECANAL	C01838	HMDB0002384	C18H36O	CCCCCCCCCCCCCCCCCC=O	FWWQKRXKHIRPJY-UHFFFAOYSA-N	No	8.1	268.277	0
72092	Otilonium Bromide	D07083		C29H43BrN2O4	CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.[Br-]	VWZPIJGXYWHBOW-UHFFFAOYSA-N	Yes	NA	562.241	0
152036	Esorubicin			C27H29NO10	CC1CC(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N	ITSGNOIFAJAQHJ-BMFNZSJVSA-N	No	2.2	527.179	0
194138	3-Ehpg			C10H14O4	CCOC1=C(C=CC(=C1)C(CO)O)O	PFAULTZUGAWNOG-UHFFFAOYSA-N	No	-0.3	198.089	0
130119	Naltiazem			C26H28N2O4S	CC(=O)OC1C(SC2=C(C=CC3=CC=CC=C32)N(C1=O)CCN(C)C)C4=CC=C(C=C4)OC	GWVJLVHNKMLXRM-RPWUZVMVSA-N	No	4.3	464.177	0
57483952	CaAOTA			C10H20CaN2O8S2	CC(=O)NCCCS(=O)(=O)O.CC(=NCCCS(=O)(=O)[O-])[O-].[Ca+2]	BUVGWDNTAWHSKI-UHFFFAOYSA-L	Yes	NA	400.029	0
6426773	Lasalocid sodium			C34H53NaO8	CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)[O-])O.[Na+]	RDHDUYAKDYQPEW-HWLWSTNVSA-M	Yes	NA	612.364	0
43710	4-Acetoxy-4-androstene-3,17-dione			C21H28O4	CC(=O)OC1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C	LRXSFNGKRCOHRS-VMRCMBGLSA-N	No	2.7	344.199	0
25314	Tofacine			C17H22ClNO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCC[NH2+]C.[Cl-]	YAXWIYFUVISXRS-UHFFFAOYSA-N	Yes	NA	291.139	0
28315	Desmonomethylpromazine		HMDB0013939	C16H18N2S	CNCCCN1C2=CC=CC=C2SC3=CC=CC=C31	WOCOVPRTRIBGFZ-UHFFFAOYSA-N	No	4.1	270.119	0
3081537	Mixogen			C127H166O15	CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC(C)CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5.CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=C3C=CC(=C5)O.CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35C	SLTNJGDECJATET-RIVJSTIKSA-N	Yes	NA	1932.226	0
4435	Anticatabolin			C27H34O3	CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35	UBWXUGDQUBIEIZ-UHFFFAOYSA-N	No	5.1	406.251	0
124644	Teloxantrone			C21H25N5O4	CNCCN=C1C=CC2=C3C1=C(C4=C(C=CC(=O)C4=C3NN2CCNCCO)O)O	WOPAVGQTOMNFGS-UHFFFAOYSA-N	No	-0.9	411.191	0
6420009	Enclomiphene citrate	"D00962;D10876"		C32H36ClNO8	CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	PYTMYKVIJXPNBD-BTKVJIOYSA-N	Yes	NA	597.213	0
18534534	4-(Dibutylamino)salicylaldehyde			C15H23NO2	CCCCN(CCCC)C1=CC(=C(C=C1)C=O)O	BWHGDPKOFVNGFQ-UHFFFAOYSA-N	No	4.2	249.173	0
5287678	Anhydroretinol		HMDB0062447	C20H28	CC1=CCCC(C1=CC=C(C)C=CC=C(C)C=C)(C)C	FWNRILWHNGFAIN-OYUWDNMLSA-N	No	6.9	268.219	0
47455	Triclopyr-butotyl			C13H16Cl3NO4	CCCCOCCOC(=O)COC1=NC(=C(C=C1Cl)Cl)Cl	IVDRCZNHVGQBHZ-UHFFFAOYSA-N	No	4.4	355.014	0
16132263	Urotensin I			C106H177N35O35S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCSC)N	PSHRXNWYHPYFQX-OXFOZPMTSA-N	No	-14.4	2533.29	0
133640	81256-81-7			C24H21ClFN3O7	C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)COC5C(C(C(C(O5)C(=O)O)O)O)O	ICIUMXQTLQXWGL-QMDPOKHVSA-N	No	1.3	517.105	0
5702285	Tulobuterol hydrochloride	"C12798;D01362"		C12H19Cl2NO	CC(C)(C)NCC(C1=CC=CC=C1Cl)O.Cl	RSLNRVYIRDVHLY-UHFFFAOYSA-N	Yes	NA	263.084	0
45357807	Tulobuterol HCl			C12H19Cl2NO	CC(C)(C)NCC(C1=CC=CC=C1Cl)O.Cl	RSLNRVYIRDVHLY-MERQFXBCSA-N	Yes	NA	263.084	0
71272	Metaclazepam			C18H18BrClN2O	CN1C(CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3Cl)COC	WABYCCJHARSRBH-UHFFFAOYSA-N	No	4.4	392.029	0
443227	CHEBI:7421	C11486		C17H18N2O2	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)NC(=O)C	WWMCCCSLQVOFKE-UHFFFAOYSA-N	No	1.9	282.137	0
62751	TENOCYCLIDINE			C15H23NS	C1CCC(CC1)(C2=CC=CS2)N3CCCCC3	JUZZEWSCNBCFRL-UHFFFAOYSA-N	No	3.9	249.155	0
5486554	6beta-Naltrexol			C20H25NO4	C1CC1CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O	JLVNEHKORQFVQJ-PYIJOLGTSA-N	No	-0.4	343.178	0
70148555	benzofuroquinolizine			C15H11NO	C1C=CC=C2N1C=CC3=C2C4=CC=CC=C4O3	WEEGSZZTGJTHKN-UHFFFAOYSA-N	No	3.5	221.084	0
135410273	UNII-01Z3256K33			C15H18N4O	C1CCN(CC1)C2=CC3=C(C=C2)N=C4NC(=O)CN4C3	MNVCNERGJZWWAO-UHFFFAOYSA-N	No	1.3	270.148	0
5353	sulmazole	C13749		C14H13N3O2S	COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CC=N3	XMFCOYRWYYXZMY-UHFFFAOYSA-N	No	1.2	287.073	0
64692	hyoscyamine			C17H23NO3	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	RKUNBYITZUJHSG-LGGPCSOHSA-N	No	1.8	289.168	0
4260043	Met-glu-his-phe-arg-trp-gly			C44H59N13O10S	CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)O)N	HAAUASBAIUJHAN-UHFFFAOYSA-N	No	-2.9	961.423	0
16132409	Pancreastatin, human			C228H360N68O89S	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C4CCCN4C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C5CCCN5C(=O)C(CCCCN)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)CN	GGMACTKSYJSEOH-RGHIJJBHSA-N	No	-36.7	5508.552	0
129664510	nitrobenzylmercaptopurine			C12H9N5O2S	C1=CC=C(C=C1)CC2=NC(=S)C3=C(N2)N=C(N3)[N+](=O)[O-]	OZTFSNHJYRTVGT-UHFFFAOYSA-N	No	1.9	287.048	0
91898464	alpha-Cobratoxin			C277H443N97O98S8	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)CNC(=O)C(CS)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CS)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CS)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C7CCCN7C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC8=CN=CN8)NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)N	BVGLZNQZEYAYBJ-QWZQWHGGSA-N	No	-52.9	6954.05	0
11970526	Bilirubin phosphate			C33H36N4O10P-3	CC1=C(C(N=C1C=C2C(=C(C(=O)N2)C=C)C)CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O.[O-]P(=O)([O-])[O-]	BUXOAOSCHBKEBW-IXWDEDMBSA-K	Yes	NA	679.217	-3
4342798	2,2,3,3,4,4,4-heptafluorobutanoate			C4F7O2-	C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-]	YPJUNDFVDDCYIH-UHFFFAOYSA-M	No	2.9	212.979	-1
22169318	tetraphenylnaphthacene			C42H28	C1=CC=C(C=C1)C2=C(C(=C(C3=CC4=CC5=CC=CC=C5C=C4C=C32)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8	HQSLHDHQIQJZHQ-UHFFFAOYSA-N	No	11.6	532.219	0
17998011	ketomethylvalerate			C6H10O3	CCCCC(=O)OC=O	GXOGLXKLKOVKEA-UHFFFAOYSA-N	No	1.3	130.063	0
3811882	azolium			C4H6N+	C1=C[NH2+]C=C1	KAESVJOAVNADME-UHFFFAOYSA-O	No	0.9	68.05	1
11979494	PODOPHYLLIN			C88H92O34	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O	KOUZYZCESNTXJO-UHFFFAOYSA-N	Yes	NA	1692.547	0
191465	beta-Ala-Arg-Gly-Phe-Phe-Tyr-NH2			C38H50N10O7	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CCN	KNZDISZOYWRMMC-ORYMTKCHSA-N	No	-0.3	758.386	0
134825432	beta-Ala-Arg-Pro-Phe-Phe-Tyr-NH2			C41H54N10O7	C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)CCN)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)N	ZUUUQVRRPWHJIN-LJADHVKFSA-N	No	0.4	798.418	0
4371752	INDOLE-2-ACETIC ACID			C10H9NO2	C1=CC=C2C(=C1)C=C(N2)CC(=O)O	QOPBEBWGSGFROG-UHFFFAOYSA-N	No	1.6	175.063	0
3086556	CGP 38 560			C39H63N5O6S	CCCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)CS(=O)(=O)C(C)(C)C)O)C(C)C	GGKXIITZBSPCQP-UHFFFAOYSA-N	No	6.1	729.45	0
3400	flutoprazepam	D01279		C19H16ClFN2O	C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F	OFVXPDXXVSGEPX-UHFFFAOYSA-N	No	3	342.094	0
44115	Progabide	D05621	HMDB0014975	C17H16ClFN2O2	C1=CC(=CC=C1C(=NCCCC(=O)N)C2=C(C=CC(=C2)F)O)Cl	IBALRBWGSVJPAP-UHFFFAOYSA-N	No	3	334.088	0
9547950	4-Pyridoxic acid 5'-phosphate			C8H10NO7P	CC1=NC=C(C(=C1O)C(=O)O)COP(=O)(O)O	FTQNPJLEFOEFIU-UHFFFAOYSA-N	No	-1	263.019	0
21594261	Saikogenin F			C30H48O4	CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C	IUBQSOTVBGNWDI-CUMBFETHSA-N	No	5.8	472.355	0
101826550	Saikosaponin G			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3=CC=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O	UFEGAVYKHITZAC-RUCQNWDKSA-N	No	2.8	780.466	0
10009004	Prosaikogenin A			C36H58O8	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)O)O	UAUUFLADFXKYAU-AKICHWIXSA-N	No	4.1	618.413	0
99651	Saikogenin A			C30H48O4	CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C	QGNVMEXLLPGQEV-HSFRRAFJSA-N	No	5.8	472.355	0
9934518	Saikogenin H			C30H48O4	CC1(CCC2(C(C1)C3=CC=C4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)O)C)CO)C	OPSZVQDEAMFHOU-GOWYVUGUSA-N	No	6	472.355	0
21594258	Saikogenin G			C30H48O4	CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C	IUBQSOTVBGNWDI-FYZNACKDSA-N	No	5.8	472.355	0
21637642	Saikosaponin B2			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O	WRYJYFCCMSVEPQ-ORAXXRKOSA-N	No	2.5	780.466	0
9890994	Saikogenin D			C30H48O4	CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C	QGNVMEXLLPGQEV-IULQVHCXSA-N	No	5.8	472.355	0
21636280	Saikosaponin H			C48H78O17	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	PYJMYPPFWASOJX-XMRFJGCSSA-N	No	1.6	926.524	0
21636282	Saikosaponin I			C48H78O17	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4=CC=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	CMCKJNVAUXCQCZ-FRCIMGCNSA-N	No	1.8	926.524	0
162899	Spinacine			C7H9N3O2	C1C(NCC2=C1N=CN2)C(=O)O	YCFJXOFFQLPCHD-YFKPBYRVSA-N	No	-3.1	167.069	0
363935	4,5,6,7-Tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid		HMDB0029873	C7H9N3O2	C1C(NCC2=C1N=CN2)C(=O)O	YCFJXOFFQLPCHD-UHFFFAOYSA-N	No	-3.1	167.069	0
177192	88980-06-7			C7H10ClN3O2	C1C(NCC2=C1N=CN2)C(=O)O.Cl	IJWPDVGZOCCGRA-JEDNCBNOSA-N	Yes	NA	203.046	0
41772	Hydralazine acetone hydrazone		HMDB0060606	C11H12N4	CC(=NNC1=NN=CC2=CC=CC=C21)C	AKFJXINWDQGPHO-UHFFFAOYSA-N	No	1.7	200.106	0
78937	Acetone hydrazone			C3H8N2	CC(=NN)C	JIQXKYSNGXUDJU-UHFFFAOYSA-N	No	-0.1	72.069	0
9576792	Hydralazine pyruvic acid hydrazone		HMDB0061143	C11H10N4O2	CC(=NNC1=NN=CC2=CC=CC=C21)C(=O)O	CXGHHASVNBBLOU-NTUHNPAUSA-N	No	1.9	230.08	0
71446783	2963-84-0			C3H6N2O2	CC(=NN)C(=O)O	KHIQJCVGWNEQMI-UHFFFAOYSA-N	No	0.2	102.043	0
86260	UNII-3TR2SYQ8N0			C12H4Cl6O	C1=CC(=C(C=C1Cl)Cl)OC2=C(C(=C(C=C2Cl)Cl)Cl)Cl	BIWCEXHDIQZFHI-UHFFFAOYSA-N	No	7.2	375.836	0
86371	UNII-UL302LEG0Z			C12H4Cl6O	C1=CC(=C(C(=C1OC2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl	YDVYLSIVXYLBBX-UHFFFAOYSA-N	No	7.2	375.836	0
10034060	Argiprestocin			C43H67N15O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	OXDZADMCOWPSOC-BQGUCLBMSA-N	No	-5.1	1049.454	0
484608	AC1LAALT			C36H37NO14	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC(=O)C6=CC(=C(C=C6)OC)OC)O)N)O	UAKNCKVIKOKSNH-ITKVWBPKSA-N	No	2.9	707.221	0
431850	Picumast			C25H29ClN2O3	CC1=C(C(=O)OC2=C1C=CC(=C2)OCCCN3CCN(CC3)CC4=CC=C(C=C4)Cl)C	USCSJAIWXWYTEH-UHFFFAOYSA-N	No	4.5	440.187	0
6917863	Picumast dihydrochloride			C25H31Cl3N2O3	CC1=C(C(=O)OC2=C1C=CC(=C2)OCCCN3CCN(CC3)CC4=CC=C(C=C4)Cl)C.Cl.Cl	AMHVERUFVROLJA-UHFFFAOYSA-N	Yes	NA	512.14	0
520265	128805-94-7			C15H23ClN4O3	CCOC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1.Cl	HIXDELXKSSLIKB-UHFFFAOYSA-N	Yes	NA	342.146	0
64684	Methyl methionate			C6H13NO2S	COC(=O)C(CCSC)N	UIHPNZDZCOEZEN-YFKPBYRVSA-N	No	0.2	163.067	0
146009	CI-943			C12H17N5	CCC1CN2C(=NC3=C(C2=N1)N(N=C3C)C)C	YFAVYALYCRERKH-UHFFFAOYSA-N	No	0.5	231.148	0
2137	Amfonelic acid	D02897		C18H16N2O3	CCN1C=C(C(=O)C2=C1N=C(C=C2)CC3=CC=CC=C3)C(=O)O	WHHHJDGNBVQNAU-UHFFFAOYSA-N	No	3	308.116	0
88435204	aminopropylidene diphosphonate			C3H7NO5P2+2	C(CN)C1O[P+](=O)O[P+](=O)O1	PDJFAPWXEKFKOA-UHFFFAOYSA-N	No	-1	198.98	2
173727	Ahr 5333			C30H33F2NO4	CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O)OC	QFUKWQQHSSRPQM-UHFFFAOYSA-N	No	5.2	509.238	0
56842124	Dextrose mixture with Sodium Chloride, Potassium Acetate and Magnesium Acetate			C12H21ClKMgNaO12	CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].C(C1C(C(C(C(O1)O)O)O)O)O.[Na+].[Mg+2].[Cl-].[K+]	GRPSNTXTTSBKGW-BVGHQBMWSA-J	Yes	NA	478.011	0
107751	Racecadotril	D08464		C21H23NO4S	CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2	ODUOJXZPIYUATO-UHFFFAOYSA-N	No	3.3	385.135	0
9815308	Peroxydicarbonic acid			C2H2O6	C(=O)(O)OOC(=O)O	XYXGFHALMTXBQX-UHFFFAOYSA-N	No	0.4	121.985	0
71587536	Bibapcitide			C51H72N17O19S5-5	CC(=O)NCSCC(C(=O)NCC(=O)NC(CSCNC(=O)C)C(=NCC(=NCC(=NC(C[S-])C(=O)N)[O-])[O-])[O-])NC(=O)CNC(=O)CNC(=O)C1CSCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(=O)[O-])CSCCCN)CC2=CC=C(C=C2)O	MEMKXPGBFFKUER-NDDSAYQWSA-I	No	-5.2	1386.379	-5
6437835	STA 2			C21H34O3S	CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)S2)O	OVGWMUWIRHGGJP-WTODYLRWSA-N	No	4.9	366.223	0
74590	Triethylsulfonium			C6H15S+	CC[S+](CC)CC	WCZKTXKOKMXREO-UHFFFAOYSA-N	No	2	119.089	1
13726150	triethylsulfonium hydroxide			C6H16OS	CCS(CC)(CC)O	CMVMIINFAMSMPS-UHFFFAOYSA-N	No	1.5	136.092	0
3015009	Sulfonium			H3S+	[SH3+]	RWSOTUBLDIXVET-UHFFFAOYSA-O	No	0.5	34.996	1
70695	Diazoethane			C2H4N2	CC=[N+]=[N-]	WLXALCKAKGDNAT-UHFFFAOYSA-N	No	0.1	56.037	0
5489997	Lys-ala-beta NA			C19H26N4O2	CC(C(=O)NC(=O)C(CCCCN)N)NC1=CC2=CC=CC=C2C=C1	USNHVCKBXIKNQN-GUYCJALGSA-N	No	1.9	342.206	0
54220753	9,11-epithio-11,12-methano-thromboxane			C21H38OS	CCCCCCCCC12CC3(O1)CC(C2CCCCCCC)S3	QCKLMGIDNPKQCV-QEMIJWRASA-N	No	8.5	338.264	0
24584	Magnogene			Cl2Mg	[Mg+2].[Cl-].[Cl-]	TWRXJAOTZQYOKJ-UHFFFAOYSA-L	Yes	NA	93.923	0
129336	AY 30068			C21H27NO2	CCC1=CC=CC2=C1NC3=C2C(CCC3CC(=O)OCC)CC=C	CCBNJIRTSXFNHY-HOTGVXAUSA-N	No	5	325.204	0
13664	2,3,4,9-Tetrahydro-1H-carbazole			C12H13N	C1CCC2=C(C1)C3=CC=CC=C3N2	XKLNOVWDVMWTOB-UHFFFAOYSA-N	No	3.3	171.105	0
8177	2-(2-Butoxyethoxy)ethanol			C8H18O3	CCCCOCCOCCO	OAYXUHPQHDHDDZ-UHFFFAOYSA-N	No	0.6	162.126	0
106312	(2-Butoxyethoxy)acetic Acid			C8H16O4	CCCCOCCOCC(=O)O	MCORDGVZLPBVJB-UHFFFAOYSA-N	No	0.8	176.105	0
31288	2-(2-Butoxyethoxy)ethyl acetate			C10H20O4	CCCCOCCOCCOC(=O)C	VXQBJTKSVGFQOL-UHFFFAOYSA-N	No	1.1	204.136	0
8160	2-Butoxyethyl acetate			C8H16O3	CCCCOCCOC(=O)C	NQBXSWAWVZHKBZ-UHFFFAOYSA-N	No	1.2	160.11	0
71424	Viloxazine hydrochloride	D02572		C13H20ClNO3	CCOC1=CC=CC=C1OCC2CNCCO2.Cl	HJOCKFVCMLCPTP-UHFFFAOYSA-N	Yes	NA	273.113	0
121933	TAURODEHYDROCHOLIC ACID			C26H39NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C	UBDJSBRKNHQFPD-PYGYYAGESA-N	No	1.2	509.245	0
2461	bucolome	D01661		C14H22N2O3	CCCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2	DVEQCIBLXRSYPH-UHFFFAOYSA-N	No	2.9	266.163	0
23035498	Ethoxyquin hydrochloride			C14H20ClNO	CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C.Cl	XWPXIVUWKRKUJM-UHFFFAOYSA-N	Yes	NA	253.123	0
42295	Hymenoxon	C09482		C15H22O5	CC1CC2C(CC3(C1CC(OC3O)O)C)C(=C)C(=O)O2	PYINVOHSOZSEPB-DKGLCQEFSA-N	No	1.7	282.147	0
13982531	109791-24-4			C10H16N2O3	CCN1C(=O)C(C(=O)NC1=O)CC(C)C	GSNNOBIKEKJNPW-UHFFFAOYSA-N	No	1.3	212.116	0
115252	echinulin			C29H39N3O2	CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C	DIKMWTRJIZQJMY-CYFREDJKSA-N	No	7	461.304	0
178042	N-(3,5-Dichlorophenyl)-3-hydroxysuccinamic acid			C10H9Cl2NO4	C1=C(C=C(C=C1Cl)Cl)NC(=O)C(CC(=O)O)O	OQKMKAOUMDBGRM-UHFFFAOYSA-N	No	1.2	276.991	0
115174	53219-96-8			C10H9Cl2NO4	C1=C(C=C(C=C1Cl)Cl)NC(=O)CC(C(=O)O)O	XBHKNWDHVCOOIV-UHFFFAOYSA-N	No	1.8	276.991	0
135754285	Lumirubin			C33H36N4O6	CC1C2=CCC3(C(=NC(=C3CCC(=O)O)CC4=C(C(=C(N4)C=C5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)C=C2NC1=O)C	BYVDUQYJIIPFIB-ZMOGYAJESA-N	No	1.4	584.263	0
5281952	Exciton	C11601		C21H23ClN2O4S	CC[N+]1=C(SC2=CC=CC=C21)C=CC=CC3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O	FWTLKTVVDHEQMM-UHFFFAOYSA-M	Yes	NA	434.107	0
119098876	Hemiacetal			C82H28N2O5	CC(C)(C)C1=CC=CC(=N1)C23C=CC4(C5=C2C6=C7C8=C9C1=C2C%10=C%11C%12=C%13C2=C8C2=C6C6=C3C3=C8C%14=C6C(=C%132)C2=C%12C6=C%11C%11=C%12C%10=C1C1=C%10C9=C7C5=C5C%10=C7C1=C%12C1=C%11C9=C6C(=C2%14)C2=C8C(C3=O)(OC3(C(=C92)C1=C7C3=C5C4=O)O)O)C1=NC(=CC=C1)C(C)(C)C	LIBIGQSEYBYIQH-UHFFFAOYSA-N	No	17.5	1120.2	0
10056264	MEGLUMINE METRIZOATE			C19H28I3N3O9	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I.CNCC(C(C(C(CO)O)O)O)O	TXKOGNLDVKUFSI-WZTVWXICSA-N	Yes	NA	822.896	0
21120522	L-Glycero-D-Manno-Heptose	C21043		C7H14O7	C(C(C1C(C(C(C(O1)O)O)O)O)O)O	BGWQRWREUZVRGI-OLLRPPRZSA-N	No	-3.2	210.074	0
81941	7436-62-6			C16H17N3O3S	C1=CC=C(C=C1)CSCC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N	HOZQMLJHNCMSRC-HNNXBMFYSA-N	No	2.2	331.099	0
5282485	Emedastine difumarate	D02249		C25H34N4O9	CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	FWLKKPKZQYVAFR-LVEZLNDCSA-N	Yes	NA	534.233	0
115145	UNII-OC94T61O9A		HMDB0010324	C13H14O8	C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O	NLOPFVNXNMEEDI-UNLLLRGISA-N	No	-0.1	298.069	0
12613538	N'-Nitrosonornicotine			C9H11N3O	C1CC(N(C1)N=O)C2=CN=CC=C2	XKABJYQDMJTNGQ-VIFPVBQESA-N	No	1.1	177.09	0
6442831	BDF8933			C15H17FN4O4	C1CN=C(N1)NN2CC3=C(C2)C(=CC=C3)F.C(=CC(=O)O)C(=O)O	RDCPZVYADNZIHI-WLHGVMLRSA-N	Yes	NA	336.123	0
5484725	Ici 118551			C17H27NO2	CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O	VFIDUCMKNJIJTO-BBRMVZONSA-N	No	3.3	277.204	0
72227	Bz-Ddcn			C16H15N3O4	C1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2)C3C=CC(O3)CO	PXKQTZQZCJHBQL-GXTWGEPZSA-N	No	0.3	313.106	0
64683	2',3'-Dideoxycytidinene			C9H11N3O3	C1=CC(OC1CO)N2C=CC(=NC2=O)N	OOBICGOWICFMIX-POYBYMJQSA-N	No	-1.6	209.08	0
309343	N4-Benzoylcytosine			C11H9N3O2	C1=CC=C(C=C1)C(=O)NC2=CC=NC(=O)N2	XBDUZBHKKUFFRH-UHFFFAOYSA-N	No	0.3	215.069	0
15365	N,N-Dimethyloctadecylamine			C20H43N	CCCCCCCCCCCCCCCCCCN(C)C	NAPSCFZYZVSQHF-UHFFFAOYSA-N	No	9.1	297.34	0
25050	Cyclocytidine hydrochloride	"C13112;D01651"		C9H12ClN3O4	C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N.Cl	KZOWNALBTMILAP-JBMRGDGGSA-N	Yes	NA	261.052	0
5311291	MeTRH			C17H24N6O4	CN1C(CCC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N	DJLHRAHTTSWYAW-AVGNSLFASA-N	No	-2.3	376.186	0
3036606	1-Methyl-1-phenyl-3-benzoylthiourea			C15H14N2OS	CN(C1=CC=CC=C1)C(=S)NC(=O)C2=CC=CC=C2	GAVQCLAJJBWOFG-UHFFFAOYSA-N	No	3.1	270.083	0
37248	2,2',5,5'-TETRACHLOROBIPHENYL	C14199		C12H6Cl4	C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl	HCWZEPKLWVAEOV-UHFFFAOYSA-N	No	6.1	291.919	0
176102	N-(2,4-Dinitrophenyl)-5-methoxytryptamine			C17H16N4O5	COC1=CC2=C(C=C1)NC=C2CCNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]	ODQMCTXUHFTMIE-UHFFFAOYSA-N	No	4.2	356.112	0
135563758	rifampin rifampin			C43H56N4O13-2	CC1C=CC=C(C(=O)NC2(C(=C(C3=C(C2=O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)[O-])[O-])C=NN5CCN(CC5)C)O)C	PHOQLYOMQAOQFO-AFAHLZONSA-L	No	4.5	836.384	-2
3001872	Adenine analogue			C13H17N5O2	C1C(C2(CC2C1N3C=NC4=C3N=CN=C4N)CO)CO	OZHVLGSYPOGCRG-RVBSWOSCSA-N	No	-0.8	275.138	0
100074	Kemptide			C32H61N13O9	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)O)N	WIGDGIGALMYEBW-UHFFFAOYSA-N	No	-5.7	771.472	0
7526	1-Nitrosopiperidine	C19284		C5H10N2O	C1CCN(CC1)N=O	UWSDONTXWQOZFN-UHFFFAOYSA-N	No	0.4	114.079	0
135653	1-Nitroso-4-cyclohexylpiperidine			C11H20N2O	C1CCC(CC1)C2CCN(CC2)N=O	INLXWZDWQNJTTQ-UHFFFAOYSA-N	No	3.7	196.158	0
28717	2,6-Dimethyl-1-nitrosopiperidine			C7H14N2O	CC1CCCC(N1N=O)C	MDOIIQGEWWYGKD-UHFFFAOYSA-N	No	1.4	142.111	0
91606	Divicine			C4H6N4O2	C1(C(=O)C(=O)NC(=N1)N)N	NVANETMVFYSFSK-UHFFFAOYSA-N	No	-2.3	142.049	0
53229977	CHAPS			C32H58N2O7S	CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	UMCMPZBLKLEWAF-RFCNGIAKSA-N	No	2.9	614.396	0
72805	1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane			C12H26N2O4	C1COCCOCCNCCOCCOCCN1	NLMDJJTUQPXZFG-UHFFFAOYSA-N	No	-1.4	262.189	0
146472	Carbamothioic acid, diethyl-			C5H11NOS	CCN(CC)C(=O)S	UAGGVDVXSRGPRP-UHFFFAOYSA-N	No	0.9	133.056	0
10240953	diethylthiocarbamic acid methyl ester			C6H13NOS	CCN(CC)C(=S)OC	JEUZJMXPVCUAMW-UHFFFAOYSA-N	No	1.5	147.072	0
62223	D-Lactose monohydrate			C12H24O12	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O.O	WSVLPVUVIUVCRA-RJMJUYIDSA-N	Yes	NA	360.127	0
6441607	39746-23-1			C22H38O5	CCCCC(C)(C)C(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	YMRWVEHSLXJOCD-SCOYTADVSA-N	No	3.6	382.272	0
258527	3,3'-dithiodivaline			C10H20N2O4S2	CC(C)(C(C(=O)O)N)SSC(C)(C)C(C(=O)O)N	POYPKGFSZHXASD-UHFFFAOYSA-N	No	-5	296.086	0
152936	Naphthyl glucuronide			C16H16O7	C1=CC=C2C(=C1)C=CC=C2OC3C(C(C(C(O3)C(=O)O)O)O)O	KEQWBZWOGRCILF-AKFOCJAPSA-N	No	1.3	320.09	0
20479	n-Butylboronic acid			C4H11BO2	B(CCCC)(O)O	QPKFVRWIISEVCW-UHFFFAOYSA-N	No	NA	102.085	0
54682462	Hydroxy(4-sulfophenyl)mercury			C6H6HgO4S	[H+].C1=CC(=CC=[C-]1)S(=O)(=O)[O-].[OH-].[Hg+2]	FRBDDXKXFZMSEZ-UHFFFAOYSA-M	Yes	NA	375.969	0
13307026	MANCOZEB			C8H12MnN4S8Zn	C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].[Mn+2].[Zn+2]	CHNQZRKUZPNOOH-UHFFFAOYSA-J	Yes	NA	538.75	0
3760	Isoconazole	D04624		C18H14Cl4N2O	C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	MPIPASJGOJYODL-UHFFFAOYSA-N	No	5.3	415.983	0
5311000	alclometasone	D07116	HMDB0014385	C22H29ClO5	CC1CC2C3C(CC4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)Cl	FJXOGVLKCZQRDN-PHCHRAKRSA-N	No	2.2	408.17	0
636374	ALCLOMETASONE DIPROPIONATE	D01820		C28H37ClO7	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3C2C(CC4=CC(=O)C=CC34C)Cl)O)C)C)OC(=O)CC	DJHCCTTVDRAMEH-DUUJBDRPSA-N	No	3.2	520.223	0
71277	Erythromycin propionate	D02525		C40H71NO14	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	TYQXKHPOXXXCTP-CSLYCKPJSA-N	No	3.7	789.487	0
95908	N-(CYCLOHEXYL)SUCCINIMIDE			C10H15NO2	C1CCC(CC1)N2C(=O)CCC2=O	JHULURRVRLTSRD-UHFFFAOYSA-N	No	1	181.11	0
758508	1-(1-naphthyl)-2,5-pyrrolidinedione			C14H11NO2	C1CC(=O)N(C1=O)C2=CC=CC3=CC=CC=C32	NIJWNEHRVSLYJB-UHFFFAOYSA-N	No	2	225.079	0
101918695	1-NAS			C22H34N4O	C1=CC=C2C(=C1)C=CC=C2CC(=O)NCCCCNCCCNCCCN	BIFCMSNZAUHEGK-UHFFFAOYSA-N	No	2	370.273	0
91936934	UNII-5333CM4X3G			C33H55NO3	CCCCCCCCCCCCCCCC[N+](C)(C)C.CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-]	RNQBLUNNAYFBIW-NPULLEENSA-M	Yes	NA	513.418	0
6440956	Retinyl beta-glucuronide		HMDB0010340	C26H38O7	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC2C(C(C(C(O2)C(=O)O)O)O)O)C)C	IYHVRAMISWFIRU-GMBUFXMQSA-N	No	4.4	462.262	0
66260	Cyprolidol hydrochloride	D03632		C21H20ClNO	C1C(C1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C4=CC=NC=C4.Cl	ZKNXZJZQQIQXOD-UHFFFAOYSA-N	Yes	NA	337.123	0
422511	1,2-dihydroisoquinoline			C9H9N	C1C2=CC=CC=C2C=CN1	IOEPOEDBBPRAEI-UHFFFAOYSA-N	No	2	131.073	0
128517	6-deoxypenciclovir			C10H15N5O2	C1=C2C(=NC(=N1)N)N(C=N2)CCC(CO)CO	WJOWACPJSFGNRM-UHFFFAOYSA-N	No	-1.1	237.123	0
62539	3,4-HEXANEDIONE		HMDB0031492	C6H10O2	CCC(=O)C(=O)CC	KVFQMAZOBTXCAZ-UHFFFAOYSA-N	No	0.5	114.068	0
65062	3-Methylthymidine			C11H16N2O5	CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)CO)O	JCVDICFLPGDHAT-DJLDLDEBSA-N	No	-1	256.106	0
14558278	3',5'-Dideoxythymidine			C10H14N2O3	CC1CCC(O1)N2C=C(C(=O)NC2=O)C	JIQLAAKADXSVTE-HTQZYQBOSA-N	No	-0.6	210.1	0
136345	Conduritol			C6H10O4	C1=CC(C(C(C1O)O)O)O	LRUBQXAKGXQBHA-UHFFFAOYSA-N	No	-2.1	146.058	0
65317	(+)-Conduritol B			C6H10O4	C1=CC(C(C(C1O)O)O)O	LRUBQXAKGXQBHA-UNTFVMJOSA-N	No	-2.1	146.058	0
6850743	LEMONGRASS OIL			C51H84O5	CC(CCC=C(C)C)C=C.CC(=CCCC(=CCO)C)C.CC(=CCCC(=CC=O)C)C.CC1(C2CCC1(C(C2)O)C)C.COC1=C(C=C(C=C1)CC=C)OC	PGGUYIATKYHYBE-TXQHLEIUSA-N	Yes	NA	776.632	0
22015773	3H-2,3-Benzodiazepine			C9H8N2	C1=CC=C2C=NNC=CC2=C1	RQKDTQACQPHOQL-UHFFFAOYSA-N	No	1.9	144.069	0
12868192	5H-2,3-Benzodiazepine			C9H8N2	C1C=NN=CC2=CC=CC=C21	YVOHCRLDUPTKOH-UHFFFAOYSA-N	No	0.9	144.069	0
82000	7493-95-0			C12H15NO8	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	IFBHRQDFSNCLOZ-IIRVCBMXSA-N	No	-0.4	301.08	0
129656	1-(3-Carboxypropylcarbamoyl)-5-fluorouracil			C9H10FN3O5	C1=C(C(=O)NC(=O)N1C(=O)NCCCC(=O)O)F	SRZFBVWHAXOYNE-UHFFFAOYSA-N	No	0	259.06	0
188266	74173-52-7			C11H16FN3O4	CC(CCCCNC(=O)N1C=C(C(=O)NC1=O)F)O	QGVFMTLBNIONJB-UHFFFAOYSA-N	No	1	273.112	0
188265	74173-51-6			C11H14FN3O4	CC(=O)CCCCNC(=O)N1C=C(C(=O)NC1=O)F	FEUSBCKCVPGBRS-UHFFFAOYSA-N	No	0.6	271.097	0
19786296	indolpyruvic acid			C11H9NO3	C1=CC=C2C(=C1)C=C(N2)CC(=O)C(=O)O	MHUIZQOXRWKQLN-UHFFFAOYSA-N	No	1.5	203.058	0
107704	beta-CCM			C13H10N2O2	COC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	UKHFPVCOXBJPIN-UHFFFAOYSA-N	No	3.4	226.074	0
5573	trimebutine	D08639		C22H29NO5	CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C	LORDFXWUHHSAQU-UHFFFAOYSA-N	No	4	387.205	0
6438357	microcystin RR	C19995		C49H75N13O12	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C	JIGDOBKZMULDHS-UUHBQKJESA-N	No	-0.2	1037.566	0
14217092	Nodularin	C15713		C41H60N8O10	CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C)C(=O)O	IXBQSRWSVIBXNC-HSKGSTCASA-N	No	1.7	824.443	0
45749	KASSININ			C59H95N15O18S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CC(=O)O)N	NXTPETCPVNEEOP-UHFFFAOYSA-N	No	-7.5	1333.67	0
6971047	L-Pro			C5H9NO2	C1CC([NH2+]C1)C(=O)[O-]	ONIBWKKTOPOVIA-BYPYZUCNSA-N	No	-1.9	115.063	0
68815	Orotirelin			C16H19N7O5	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3=CC(=O)NC(=O)N3)C(=O)N	XZOCIZHAHWDUPU-QWRGUYRKSA-N	No	-2.9	389.145	0
63703	B 109			C16H13ClN2O	CC1=C(C=C(C=C1)Cl)N2C(=NC3=CC=CC=C3C2=O)C	KINCOWFYZXMXMF-UHFFFAOYSA-N	No	3.1	284.072	0
122074	1H-indol-2-amine			C8H8N2	C1=CC=C2C(=C1)C=C(N2)N	IHWDSEPNZDYMNF-UHFFFAOYSA-N	No	2.1	132.069	0
71417	Acecainide hydrochloride	D02746		C15H24ClN3O2	CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C.Cl	IYEWBJUCJHKLHD-UHFFFAOYSA-N	Yes	NA	313.156	0
153751	Aclarubicin hydrochloride	D01911		C42H54ClNO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O.Cl	KUSMIBXCRZTVML-PCCPLWKKSA-N	Yes	NA	847.318	0
129852073	guanidino-ethyl-mercapto-succinic acid			C7H13N3O4S	CCC(C(C(=O)O)N=C(N)N)(C(=O)O)S	NARUXICQBGBCDW-UHFFFAOYSA-N	No	-0.9	235.063	0
3464	77482-44-1			C7H13N3O4S	C(CSC(CC(=O)O)C(=O)O)N=C(N)N	VKVCLXDFOQQABP-UHFFFAOYSA-N	No	-1.5	235.063	0
53422879	2,4-Dichloro-6-phenylphenoxyethylamine			C14H13Cl2NO	C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)OC(CN)Cl	DSXSIVAORWAAQX-UHFFFAOYSA-N	No	4.3	281.037	0
30123	Protochlorophyllide a			C35H32MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(=C(C(=CC6=NC(=C2)C(=C6C)C=C)[N-]5)C)CCC(=O)O)C4=N3)C(=O)OC)[O-])C)C.[Mg+2]	QBPCOMNNISRCTC-UHFFFAOYSA-L	Yes	NA	612.222	0
167185	Chlorophyllide a			C35H34MgN4O5	[H+].CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)[O-])C)C(=O)OC)[O-])C)C.[Mg+2]	ANWUQYTXRXCEMZ-UHFFFAOYSA-L	Yes	NA	614.238	0
3034006	Levomoprolol			C13H21NO3	CC(C)NCC(COC1=CC=CC=C1OC)O	LFTFGCDECFPSQD-NSHDSACASA-N	No	1.7	239.152	0
4110039	Sodium thiophenolate			C6H5NaS	C1=CC=C(C=C1)[S-].[Na+]	RZWQDAUIUBVCDD-UHFFFAOYSA-M	Yes	NA	132.001	0
518700	benzenethiolate			C6H5S-	C1=CC=C(C=C1)[S-]	RMVRSNDYEFQCLF-UHFFFAOYSA-M	No	2.5	109.011	-1
97167	Lumogallion			C12H9ClN2O6S	C1=CC(=C(C=C1O)O)N=NC2=CC(=CC(=C2O)S(=O)(=O)O)Cl	OTKYOGBGHUUFPC-UHFFFAOYSA-N	No	2.6	343.987	0
136081439	4-chloro-3-(2,4-dihydroxyphenylazo)-2-hydroxybenzene-1-sulphonic acid			C12H9ClN2O6S	C1=CC(=C(C=C1O)O)N=NC2=C(C=CC(=C2O)S(=O)(=O)O)Cl	BTAABTQYJOGWEW-UHFFFAOYSA-N	No	2.6	343.987	0
23693030	Coomassie blue R-250			C45H45N3NaO7S2+	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC.[Na+]	NKLPQNGYXWVELD-UHFFFAOYSA-N	Yes	NA	826.26	1
175662	KW 5805			C19H28Cl3N3O	CCN(CC)CCNC1C2=C(COC3=CC=CC=C13)N=CC=C2.Cl.Cl.Cl	IXGYBSQLXMSBBH-UHFFFAOYSA-N	Yes	NA	419.13	0
71315210	122619-90-3			C20H24N2O4S	C[N+](C)(CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC)[O-]	IUGDJMNXZDLMHP-MOPGFXCFSA-N	No	1.9	388.146	0
3418	fosfosal	D07991		C7H7O6P	C1=CC=C(C(=C1)C(=O)O)OP(=O)(O)O	FFKUDWZICMJVPA-UHFFFAOYSA-N	No	0	217.998	0
9661	Hexapropymate	D07331		C10H15NO2	C#CCC1(CCCCC1)OC(=O)N	MIRHIEAGDGUXKL-UHFFFAOYSA-N	No	1.7	181.11	0
6595	METHACRYLAMIDE			C4H7NO	CC(=C)C(=O)N	FQPSGWSUVKBHSU-UHFFFAOYSA-N	No	0.1	85.053	0
5283064	Arbaprostil	D02975		C21H34O5	CCCCCC(C)(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	XSGQFHNPNWBVPT-VFXMVCAWSA-N	No	3	366.241	0
165577	Leucrose			C12H22O11	C(C1C(C(C(C(O1)OC(CO)C(C(C(=O)CO)O)O)O)O)O)O	DXALOGXSFLZLLN-WTZPKTTFSA-N	No	-4.8	342.116	0
162951	Hydroxytriamterene sulfate			C12H11N7O4S	C1=CC(=CC=C1C2=NC3=C(N=C2N)N=C(N=C3N)N)OS(=O)(=O)O	UGLZTFAGJYBEIZ-UHFFFAOYSA-N	No	0	349.059	0
115166	UNII-7UQ83N5MHX			C12H14O8	C1=CC(=CC=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O	KCWGTTYNHQOGSJ-GOVZDWNOSA-N	No	-0.3	286.069	0
5875	paramethasone	"C07413;D07464"	HMDB0015462	C22H29FO5	CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)F	MKPDWECBUAZOHP-AFYJWTTESA-N	No	2	392.2	0
3885	beta-Lapachone	C10367		C15H14O3	CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C	QZPQTZZNNJUOLS-UHFFFAOYSA-N	No	2.2	242.094	0
125851	3,3',5-Triiodothyroacetic acid sulfate			C14H9I3O7S	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)OS(=O)(=O)O	RQFIRFIYGYWVRP-UHFFFAOYSA-N	No	3.9	701.72	0
128784	1,3-Dipropyl-8-phenylxanthine			C17H20N4O2	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=CC=C3	CLIGSMOZKDCDRZ-UHFFFAOYSA-N	No	4	312.159	0
16684927	MLS001336050			C9H9HgO2S-	CC[Hg]SC1=CC=CC=C1C(=O)[O-]	HXQVQGWHFRNKMS-UHFFFAOYSA-L	No	NA	383.003	-1
5280889	6-ketoprostaglandin E1	C05962	HMDB0004241	C20H32O6	CCCCCC(C=CC1C(CC(=O)C1CC(=O)CCCCC(=O)O)O)O	ROUDCKODIMKLNO-CTBSXBMHSA-N	No	1.2	368.22	0
101799	Helicin			C13H16O7	C1=CC=C(C(=C1)C=O)OC2C(C(C(C(O2)CO)O)O)O	BGOFCVIGEYGEOF-UJPOAAIJSA-N	No	-1.5	284.09	0
5476484	Antibiotic 128			C59H77N13O19	CC1C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCC(C2C(=O)NC(=CC3=CNC4=CC=CC=C43)C(=O)NC(C(=O)NC(C(=O)N5CCC(C5C(=O)O1)O)C(C(C)C)O)C(C)C6=CNC7=CC=CC=C76)O)C)C(C)O)NC(=O)C(CO)NC(=O)CC(C(=O)O)N	FJEKCPBQVANMTA-KOKCXWAISA-N	No	-3.7	1271.546	0
65821	Laprafylline			C29H36N6O2	CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5	OEHQNUNEMMXGRU-UHFFFAOYSA-N	No	4.3	500.29	0
70048	1-Benzhydrylpiperazine			C17H20N2	C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=CC=C3	NWVNXDKZIQLBNM-UHFFFAOYSA-N	No	2.8	252.163	0
122185	Rfamide			C15H24N6O2	C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)N	CQZWLVDDIOZTJI-RYUDHWBXSA-N	No	-2	320.196	0
54410	FLAVODILOL			C21H23NO4	CCCNCC(COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3)O	KRBRHCLLOOCWQF-UHFFFAOYSA-N	No	3.8	353.163	0
129896	6-Acetamidohexanal			C8H15NO2	CC(=O)NCCCCCC=O	LKNUIOZKLGQZEF-UHFFFAOYSA-N	No	0	157.11	0
12571395	N-(6-HYDROXYHEXYL)ACETAMIDE			C8H17NO2	CC(=O)NCCCCCCO	VJPODIJDERZHMG-UHFFFAOYSA-N	No	0.3	159.126	0
65814	Cloranolol	D07183		C13H19Cl2NO2	CC(C)(C)NCC(COC1=C(C=CC(=C1)Cl)Cl)O	XYCMOTOFHFTUIU-UHFFFAOYSA-N	No	3.1	291.079	0
16196451	LE-LI			C45H75ClN16O7	CCC(C)C(C(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)C(CCC(=O)O)N4C=C(N=N4)C(CC(C)C)N)NCCOCCOCCOCC#C)N5C=C(N=N5)C(CC(C)C)N.Cl	BUBBYPCQZNOTRD-OYHHJSQLSA-N	Yes	NA	986.569	0
37990	ZINTEROL			C19H26N2O4S	CC(C)(CC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)NS(=O)(=O)C)O	XJBCFFLVLOPYBV-UHFFFAOYSA-N	No	1.8	378.161	0
440259	Dencichin	C04209		C5H8N2O5	C(C(C(=O)O)N)NC(=O)C(=O)O	NEEQFPMRODQIKX-REOHCLBHSA-N	No	-4.1	176.043	0
129701843	aminoethylethylisoluminol			C12H16N4O2	CCN1C(=O)C2=C(C=C(C=C2)N)C(=O)N1C(C)N	TVBNRIHWAAFKHE-UHFFFAOYSA-N	No	0.6	248.127	0
72167	Trazium			C17H13ClN3O+	C1=CC=C2C(=C1)C=C[N+]3=C2C(N=CN3)(C4=CC=C(C=C4)Cl)O	BHGKFSWHUYVRRH-UHFFFAOYSA-N	No	3.1	310.075	1
72166	Trazium Esilate			C19H18ClN3O4S	CCS(=O)(=O)[O-].C1=CC=C2C(=C1)C=C[N+]3=C2C(N=CN3)(C4=CC=C(C=C4)Cl)O	SHXJBCWOVPAZQL-UHFFFAOYSA-M	Yes	NA	419.071	0
11192129	LODOXAMIDE TROMETHAMINE	D04762		C19H28ClN5O12	C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O	JJOFNSLZHKIJEV-UHFFFAOYSA-N	Yes	NA	553.142	0
82986	Procion Yellow			C20H12Cl2N6Na2O6S2	CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)Cl)Cl)N=NC3=CC(=C4C=CC=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	BMAUDWDYKLUBPY-UHFFFAOYSA-L	Yes	NA	611.943	0
2788	clioquinol	D03538		C9H5ClINO	C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1	QCDFBFJGMNKBDO-UHFFFAOYSA-N	No	3.5	304.91	0
3084249	UNII-O205WBR261			C9H5ClINO4S	C1=CC2=C(C(=C(C=C2Cl)I)OS(=O)(=O)O)N=C1	SUQPZBLRPUGKON-UHFFFAOYSA-N	No	2.5	384.867	0
151037	A-Triols			C19H30O6S	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4O)O)C)OS(=O)(=O)O	NEEPVBBBPFLSII-DPKZMNKYSA-N	No	2.2	386.176	0
16131158	Na1-glu			C73H97ClN18O14	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCC(=O)C2=CC=C(C=C2)OC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	UFOMLGCSEHLELA-YKJOSNDESA-N	No	2.4	1484.712	0
60995	(2,2-Dimethoxyethyl)benzene		HMDB0032615	C10H14O2	COC(CC1=CC=CC=C1)OC	WNJSKZBEWNVKGU-UHFFFAOYSA-N	No	2.1	166.099	0
71081	oxalate			C2O4-2	C(=O)(C(=O)[O-])[O-]	MUBZPKHOEPUJKR-UHFFFAOYSA-L	No	1	87.98	-2
3995	Mabuterol			C13H18ClF3N2O	CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O	JSJCTEKTBOKRST-UHFFFAOYSA-N	No	2.5	310.106	0
81996	Ethyl L-tryptophanate			C13H16N2O2	CCOC(=O)C(CC1=CNC2=CC=CC=C21)N	DABYEOZXRSTEGL-NSHDSACASA-N	No	1.9	232.121	0
3833866	tert-butylammonium			C4H12N+	CC(C)(C)[NH3+]	YBRBMKDOPFTVDT-UHFFFAOYSA-O	No	0.3	74.097	1
37517	IPRODIONE	C11208	HMDB0031795	C13H13Cl2N3O3	CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	ONUFESLQCSAYKA-UHFFFAOYSA-N	No	3.1	329.033	0
129851363	1-beta-d-arabinofuranosylcytidine triphosphate			C14H12N3O22P3	C(C1C(C(C(O1)(C2=C3N4C(=O)N=C2N5OP(=O)(O3)OOC67C89C(OP(=O)(O8)OC4(C6(OP(=O)(O7)O5)O)O9)O)O)O)O)O	BXOPGKLQSASCRF-AMLUZTNHSA-N	No	-7.4	666.913	0
8823	Ethyl xanthogenate			C3H6OS2	CCOC(=S)S	ZOOODBUHSVUZEM-UHFFFAOYSA-N	No	1.7	121.986	0
446727	Brivudine	D07249		C11H13BrN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O	ODZBBRURCPAEIQ-PIXDULNESA-N	No	-0.4	332.001	0
14778	CALCIUM OXIDE	D01679		CaO	O=[Ca]	ODINCKMPIJJUCX-UHFFFAOYSA-N	No	NA	55.958	0
72322	Coptisine	C16938		C19H14NO4+	C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6	XYHOBCMEDLZUMP-UHFFFAOYSA-N	No	3.5	320.092	1
72323	Jatrorrhizine	C09553		C20H20NO4+	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC	MXTLAHSTUOXGQF-UHFFFAOYSA-O	No	3.4	338.139	1
114857	Trichodiene	C01860		C15H24	CC1=CCC(CC1)(C)C2(CCCC2=C)C	YFLSTROSSKYYNK-CABCVRRESA-N	No	4.7	204.188	0
101282795	P-100			AlH4NaO2	O.O.[Na].[Al]	WZNCFWYAZNXAMD-UHFFFAOYSA-N	Yes	NA	85.992	0
14676425	SCHEMBL10383919			C29H39F3O3	CCCCCCCCCOC1=CC=CC(=C1C=CC(=CC=CC(=CC(=O)OCC)C)C)C(F)(F)F	SDYFIPCINABCIC-VPZXXVCVSA-N	No	10.6	492.285	0
101946933	CPI-2			C14H25N3O5	CCC(C)C(C(=O)NCCCCN)NC(=O)C1C(O1)C(=O)O	DNBZVRJVJAAKNX-TVUZUIDESA-N	No	-2.6	315.179	0
25843	Aminosumithion			C9H14NO3PS	CC1=C(C=CC(=C1)OP(=S)(OC)OC)N	MBJWTIDJKMSHDR-UHFFFAOYSA-N	No	2.9	247.043	0
18763	Isosumithion			C9H12NO5PS	CC1=C(C=CC(=C1)OP(=O)(OC)SC)[N+](=O)[O-]	OVDMPFAESMMFPC-UHFFFAOYSA-N	No	2.1	277.017	0
9971251	4-Hydroxyestrone			C18H22O3	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)O	XQZVQQZZOVBNLU-QDTBLXIISA-N	No	2.8	286.157	0
7462	ALPHA-TERPINENE	C09898	HMDB0036995	C10H16	CC1=CC=C(CC1)C(C)C	YHQGMYUVUMAZJR-UHFFFAOYSA-N	No	2.8	136.125	0
11463	TERPINOLENE	C06075	HMDB0036994	C10H16	CC1=CCC(=C(C)C)CC1	MOYAFQVGZZPNRA-UHFFFAOYSA-N	No	2.8	136.125	0
74	Acetoacetyl coa			C25H40N7O18P3S	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	OJFDKHTZOUZBOS-UHFFFAOYSA-N	No	-5.8	851.136	0
5930	Metol	C11206		C14H20N2O6S	CNC1=CC=C(C=C1)O.CNC1=CC=C(C=C1)O.OS(=O)(=O)O	ZVNPWFOVUDMGRP-UHFFFAOYSA-N	Yes	NA	344.104	0
299643	1,8-Naphthyridin-2(1H)-one			C8H6N2O	C1=CC2=C(NC(=O)C=C2)N=C1	ZFRUGZMCGCYBRC-UHFFFAOYSA-N	No	0.6	146.048	0
66764350	fluoronaphthyridone			C8H5FN2O	C1=CC2=C(NC(=O)C(=C2)F)N=C1	JHAXGSQISYDXFP-UHFFFAOYSA-N	No	0.9	164.039	0
15165	Rimantadine hydrochloride	"C08094;D00901"		C12H22ClN	CC(C12CC3CC(C1)CC(C3)C2)N.Cl	OZBDFBJXRJWNAV-UHFFFAOYSA-N	Yes	NA	215.144	0
146199	6-Chloro-2-pyridylmethyl nitrate			C6H5ClN2O3	C1=CC(=NC(=C1)Cl)CO[N+](=O)[O-]	KLKMRHCMLLGCSZ-UHFFFAOYSA-N	No	1.9	187.999	0
69114	2-Hydroxynicotinic acid		HMDB0059710	C6H5NO3	C1=CNC(=O)C(=C1)C(=O)O	UEYQJQVBUVAELZ-UHFFFAOYSA-N	No	0.5	139.027	0
62639	Zinc sulfate monohydrate	D06371		H2O5SZn	O.[O-]S(=O)(=O)[O-].[Zn+2]	RNZCSKGULNFAMC-UHFFFAOYSA-L	Yes	NA	177.891	0
67090	2-Hydroxyestradiol 17-sulfate			C18H24O6S	CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=CC(=C(C=C34)O)O	LKEXGMTXKRKYSA-XSSYPUMDSA-N	No	3.3	368.129	0
53477727	25,26-dihydroxyvitamin D		HMDB0001420	C27H44O3	CC(CCCC(C)(CO)O)C1CCC2C1(CCC(=CC=C3CC(CCC3=C)O)C2)C	WWGCQHXFACVYPT-JKVVTCAUSA-N	No	5.1	416.329	0
151211	1,1-Ethanediol			C2H6O2	CC(O)O	AZHSSKPUVBVXLK-UHFFFAOYSA-N	No	-0.6	62.037	0
171113	4-Val-argipressin			C46H66N14O11S2	CC(C)C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N	JITASQOSGITBPR-FMCGBTBPSA-N	No	-2.7	1054.448	0
71212	Detrothyronine			C15H12I3NO4	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O	AUYYCJSJGJYCDS-GFCCVEGCSA-N	No	1.7	650.79	0
12733901	Desethylene ciprofloxacin			C15H16FN3O3	CN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	RJWWSGDZPMTGGM-UHFFFAOYSA-N	No	-1.4	305.118	0
23673452	Lithium lactate			C3H5LiO3	[Li+].CC(C(=O)[O-])O	GKQWYZBANWAFMQ-UHFFFAOYSA-M	Yes	NA	96.04	0
92918	5-Methylcytidine		HMDB0000982	C10H15N3O5	CC1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	ZAYHVCMSTBRABG-JXOAFFINSA-N	No	-2	257.101	0
104311	53744-42-6			C24H14N2Na2O6S2	C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	PCNDSIWXTYFWIA-UHFFFAOYSA-L	Yes	NA	536.009	0
925	beta-nicotinamide adenine dinucleotide			C21H27N7O14P2	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	BAWFJGJZGIEFAR-UHFFFAOYSA-N	No	-6	663.109	0
4412	53-59-8			C21H28N7O17P3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	XJLXINKUBYWONI-UHFFFAOYSA-N	No	-7.1	743.075	0
6440708	Foromacidin C			C46H78N2O15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C)C	HSZLKTCKAYXVBX-DCAGQSADSA-N	No	3.2	898.54	0
62995	Cycloprovera			C50H70O7	CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C.CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	NEDJKVIUOSOCNB-AWPSVMBFSA-N	Yes	NA	782.512	0
484602	AC1LAAKS			C47H59NO14	CCCCCCOCC1=C(C=C(C=C1)C(=O)OCC(=O)C2(CC(C3=C(C4=C(C(=C3C2)O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)OC6CC(C(C(O6)C)O)N)O)OCCCCCC	MGRVJQHWBPGKSF-QHXSITDASA-N	No	7.2	861.394	0
71821	Chlormidazole	D02557		C15H13ClN2	CC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Cl	WNAQOLSMVPFGTE-UHFFFAOYSA-N	No	4.1	256.077	0
764139	Isoeugenyl benzyl ether		HMDB0032349	C17H18O2	CC=CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OC	YKSSSKBJDZDZTD-XVNBXDOJSA-N	No	4.1	254.131	0
7657	DIBENZYL ETHER		HMDB0032078	C14H14O	C1=CC=C(C=C1)COCC2=CC=CC=C2	MHDVGSVTJDSBDK-UHFFFAOYSA-N	No	3.3	198.104	0
554527	tert-Butyldimethylsilanol			C6H16OSi	CC(C)(C)[Si](C)(C)O	FGWRMMTYIZKYMA-UHFFFAOYSA-N	No	NA	132.097	0
14190	Pyrithioxin	D02160		C16H20N2O4S2	CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C	SIXLXDIJGIWWFU-UHFFFAOYSA-N	No	1.2	368.086	0
54695720	Ferrous ascorbate			C12H16FeO12	C(C(C1C(=C(C(=O)O1)O)O)O)O.C(C(C1C(=C(C(=O)O1)O)O)O)O.[Fe]	GQJQZLWMRNMXBP-ZZMNMWMASA-N	Yes	NA	407.999	0
20715017	Iron sorbitex			C12H19FeO13	C(C(C(C(C(CO)O)O)O)O)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Fe+3]	WNDUPUMWHYAJOR-SADXPQEKSA-K	Yes	NA	427.018	0
5979	Estricnina			C21H22N2O2	C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75	QMGVPVSNSZLJIA-XBPPHNHDSA-N	No	1.9	334.168	0
93541	Novaluron	C18875		C17H9ClF8N2O4	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F	NJPPVKZQTLUDBO-UHFFFAOYSA-N	No	5.8	492.012	0
439788	(S)-2-Amino-4-(2-formamidophenyl)-4-oxobutanoic acid	C02700	HMDB0060485	C11H12N2O4	C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O	BYHJHXPTQMMKCA-QMMMGPOBSA-N	No	-2.3	236.08	0
62115	NETILMICIN SULFATE	D00867		C42H92N10O34S5	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	AGFWIZQEWFGATK-UNZHCMSXSA-N	Yes	NA	1440.438	0
81537	pentaglycine			C10H17N5O6	C(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)N	MXHCPCSDRGLRER-UHFFFAOYSA-N	No	-4.9	303.118	0
4406	Thromstop			C27H31N5O4S	C1CCN(CC1)C(=O)C(CC2=CC=C(C=C2)C(=N)N)NC(=O)CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3	XXTWZTPVNIYSJZ-UHFFFAOYSA-N	No	2.8	521.21	0
1549065	8-anilino-1-naphthalenesulfonate			C16H12NO3S-	C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)[O-]	FWEOQOXTVHGIFQ-UHFFFAOYSA-M	No	3.4	298.054	-1
16133805	Dynorphin A			C99H155N31O23	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N	JMNJYGMAUMANNW-FIXZTSJVSA-N	No	-7.8	2147.195	0
136336360	heptacarboxyporphyrin			C27H14N4O14	C1=CC2=C(C3=NC(=C(C4=C(C(=C(N4C(=O)O)C=C5C=CC(=N5)C=C1N2)C(=O)O)C(=O)O)C(=O)O)C(=C3C(=O)O)C(=O)O)C(=O)O	BYHCARMYTOPDGI-UHFFFAOYSA-N	No	0.4	618.051	0
114858	Butoxyacetaldehyde			C6H12O2	CCCCOCC=O	RPLPGIHCAYAYKX-UHFFFAOYSA-N	No	0.9	116.084	0
7439	CARVONE		HMDB0035824	C10H14O	CC1=CCC(CC1=O)C(=C)C	ULDHMXUKGWMISQ-UHFFFAOYSA-N	No	2.4	150.104	0
6335834	Antigorite			H10Mg3O9Si2	O.O[Si](O)(O)O.O[Si](O)(O)O.[Mg].[Mg].[Mg]	BLBJBSRWBBRMGC-UHFFFAOYSA-N	Yes	NA	281.941	0
9800166	N-acetyllactosamine			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O	KFEUJDWYNGMDBV-RPHKZZMBSA-N	No	-4.7	383.143	0
441084	cephamycin C	C06566		C16H22N4O9S	COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCCC(C(=O)O)N	LXWBXEWUSAABOA-VXSYNFHWSA-N	No	-4.3	446.111	0
3082449	36724-68-2			C7H7ClF3NO2	C1CC(N(C1)C(=O)C(F)(F)F)C(=O)Cl	NUOYJPPISCCYDH-BYPYZUCNSA-N	No	1.4	229.012	0
71814899	Mycoside B			C106H200O10	CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OC(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)OC2C(C(C(C(O2)C)O)O)OC)CC(CCCCC(C)C(CC)OC)OC(=O)C(C)CC(C)CC(C)CC(C)CCCCCCCCCCCCCCCCCCCC	ZQVCRZVIJVCUQG-XDVOHHIISA-N	No	42.6	1634.518	0
3014375	2,4,6,8-Tetramethyloctacosanoic acid			C32H64O2	CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)O	QFTGBKLLECAONU-UHFFFAOYSA-N	No	14.9	480.491	0
125827	Neominophagen C			C35H58N2O8S	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C.C(C(C(=O)O)N)S.C(C(=O)O)N	WBJOKIMCMNCILB-ZICUSWQYSA-N	Yes	NA	666.391	0
25202134	dithiophosphate			HO2PS2-2	OP(=S)([O-])[S-]	NAGJZTKCGNOGPW-UHFFFAOYSA-L	No	0.5	127.916	-2
119442	GALLOPAMIL HYDROCHLORIDE	D01969		C28H41ClN2O5	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC.Cl	OKCRIUNHEQSXFD-UHFFFAOYSA-N	Yes	NA	520.27	0
42262	Tiropramide	D07087	HMDB0042042	C28H41N3O3	CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(CC)CC)NC(=O)C2=CC=CC=C2	FDBWMYOFXWMGEY-UHFFFAOYSA-N	No	5.2	467.315	0
29112	DECOQUINATE	D03667		C24H35NO5	CCCCCCCCCCOC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OCC)OCC	JHAYEQICABJSTP-UHFFFAOYSA-N	No	6.8	417.252	0
3081457	Glycerophosphoserine			C6H14NO8P	C(C(COP(=O)(O)OCC(C(=O)O)N)O)O	ZWZWYGMENQVNFU-AKGZTFGVSA-N	No	-5.9	259.046	0
19758	Triphenylphosphine sulfide			C18H15PS	C1=CC=C(C=C1)P(=S)(C2=CC=CC=C2)C3=CC=CC=C3	VYNGFCUGSYEOOZ-UHFFFAOYSA-N	No	4.6	294.063	0
24365	d-Tetramethrin			C19H25NO4	CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C	CXBMCYHAMVGWJQ-CABCVRRESA-N	No	4.7	331.178	0
34024	3,4,5,6-Tetrahydrophthalimide			C8H9NO2	C1CCC2=C(C1)C(=O)NC2=O	AFJWMGOTLUUGHF-UHFFFAOYSA-N	No	0.7	151.063	0
83975	Tetramethrin	"D07368;C18373"		C19H25NO4	CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C	CXBMCYHAMVGWJQ-UHFFFAOYSA-N	No	4.7	331.178	0
15575	ISOPROPYL NITRATE			C3H7NO3	CC(C)O[N+](=O)[O-]	GAPFWGOSHOCNBM-UHFFFAOYSA-N	No	1.3	105.043	0
131483	Sulfimidazole			C10H11N5O4S	CN1C(=CN=C1NS(=O)(=O)C2=CC=C(C=C2)N)[N+](=O)[O-]	MYSJARFGGYIOBG-UHFFFAOYSA-N	No	0.4	297.053	0
70364	L-Tyrosine ethyl ester	C01458		C11H15NO3	CCOC(=O)C(CC1=CC=C(C=C1)O)N	SBBWEQLNKVHYCX-JTQLQIEISA-N	No	0.6	209.105	0
94711	7-chloroquinolin-4-amine			C9H7ClN2	C1=CC2=C(C=CN=C2C=C1Cl)N	NDRZSRWMMUGOBP-UHFFFAOYSA-N	No	2.3	178.03	0
127544	Ro 31-0313			C11H18N4O4	C1CC[N+](CC1)(CC(CN2C=C(N=C2)[N+](=O)[O-])O)[O-]	GTBZYCLWYDYBHT-UHFFFAOYSA-N	No	0.4	270.133	0
68771	Brovincamine	D07545		C21H25BrN2O3	CCC12CCCN3C1C4=C(CC3)C5=C(N4C(C2)(C(=O)OC)O)C=C(C=C5)Br	WYIJGAVIVKPUGJ-GIVPXCGWSA-N	No	3.6	432.105	0
11976	2,4-DIAMINOANISOLE	C19218		C7H10N2O	COC1=C(C=C(C=C1)N)N	BAHPQISAXRFLCL-UHFFFAOYSA-N	No	0.5	138.079	0
38221	39156-41-7			C7H12N2O5S	COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O	FDJQHYWUHGBBTO-UHFFFAOYSA-N	Yes	NA	236.047	0
27301	Nitrilotriacetic acid disodium salt			C6H7NNa2O6	C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]	RHPXYIKALIRNFA-UHFFFAOYSA-L	Yes	NA	235.007	0
193613	S-Benzyl-L-cysteine			C10H13NO2S	C1=CC=C(C=C1)CSCC(C(=O)O)N	GHBAYRBVXCRIHT-VIFPVBQESA-N	No	-1.2	211.067	0
70856	Paraoxon propyl			C12H18NO6P	CCCOP(=O)(OCCC)OC1=CC=C(C=C1)[N+](=O)[O-]	POTZVFXXLZRGAU-UHFFFAOYSA-N	No	3	303.087	0
171562	57072-35-2			C12H10NO5P	C1=CC=C(C=C1)P(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-]	NRGZTHQFAQCJCQ-UHFFFAOYSA-N	No	2.1	279.03	0
107973	Epn oxon			C14H14NO5P	CCOP(=O)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]	PDABPGQGULTJFY-UHFFFAOYSA-N	No	2.7	307.061	0
9207	PHTHALAZINE			C8H6N2	C1=CC=C2C=NN=CC2=C1	LFSXCDWNBUNEEM-UHFFFAOYSA-N	No	0.6	130.053	0
135429745	INT Formazan			C19H14IN5O2	C1=CC=C(C=C1)C(=NNC2=CC=C(C=C2)I)N=NC3=CC=C(C=C3)[N+](=O)[O-]	BWJJSYVJOLHQFF-AMLDTQNSSA-N	No	6.2	471.019	0
8706	2-AMINOBENZOTHIAZOLE			C7H6N2S	C1=CC=C2C(=C1)N=C(S2)N	UHGULLIUJBCTEF-UHFFFAOYSA-N	No	1.9	150.025	0
54690394	D-Ascorbic acid			C6H8O6	C(C(C1C(=C(C(=O)O1)O)O)O)O	CIWBSHSKHKDKBQ-MVHIGOERSA-N	No	-1.6	176.032	0
159893	Perazine sulfoxide			C20H25N3OS	CN1CCN(CC1)CCCN2C3=CC=CC=C3S(=O)C4=CC=CC=C42	QGGFCTLXKUUQAT-UHFFFAOYSA-N	No	2.7	355.172	0
151090	Demethylperazine			C19H23N3S	C1CN(CCN1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42	YWSUKAVVJWNXMP-UHFFFAOYSA-N	No	3.9	325.161	0
5464362	Acid fuchsin			C20H17N3Na2O9S3	CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=N)S(=O)(=O)[O-].[Na+].[Na+]	WZRZTHMJPHPAMU-UHFFFAOYSA-L	Yes	NA	584.992	0
23675747	Sodium metrizoate	D01880		C12H10I3N2NaO4	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.[Na+]	UKIYDXCFKFLIMU-UHFFFAOYSA-M	Yes	NA	649.767	0
275903	Metrogestone			C23H32O2	CC1=CC2C(CCC3(C2CCC3(C)C(=O)C)C)C4(C1=CC(=O)CC4)C	HCFSGRMEEXUOSS-UHFFFAOYSA-N	No	4.1	340.24	0
3035882	Fluoresceinated methotrexate			C42H38N10O8S	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)C(=O)O	SDPLEBKAVNIULA-HKBQPEDESA-N	No	2.2	842.259	0
11687	ALGESTONE	C06391		C21H30O4	CC(=O)C1(C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)O	CXDWHYOBSJTRJU-SRWWVFQWSA-N	No	2.7	346.214	0
42016	56856-83-8			C4H8N2O3	CC(=O)OCN(C)N=O	WBXQXRXMGCOVHA-UHFFFAOYSA-N	No	0.2	132.053	0
108081	Methylnitrosamine	"C19568;C20306"	HMDB0062508	CH4N2O	CNN=O	CIJBKNZDKBKMFU-UHFFFAOYSA-N	No	0.1	60.032	0
80277	Tetraconazole	C18490		C13H11Cl2F4N3O	C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F	LQDARGUHUSPFNL-UHFFFAOYSA-N	No	4.4	371.022	0
6333920	Brilliant Acid Blue G			C47H50N3O7S2+	CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C	YVNQAIFQFWTPLQ-UHFFFAOYSA-O	No	8.2	832.309	1
135398633	GUANOSINE TRIPHOSPHATE	C00044	HMDB0001273	C10H16N5O14P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N	XKMLYUALXHKNFT-UUOKFMHZSA-N	No	-5.7	522.991	0
222	ammonia	"C00014;D02916"	HMDB0000051	H3N	N	QGZKDVFQNNGYKY-UHFFFAOYSA-N	No	-0.7	17.027	0
8629	UDP-glucose	C00029		C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-JZMIEXBBSA-N	No	-6.3	566.055	0
280	carbon dioxide	"C00011;D00004"	HMDB0001967	CO2	C(=O)=O	CURLTUGMZLYLDI-UHFFFAOYSA-N	No	0.9	43.99	0
10214	PAPS	C00053	HMDB0001134	C10H15N5O13P2S	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O	GACDQMDRPRGCTN-KQYNXXCUSA-N	No	-5	506.986	0
970	oxalacetic acid	C00036	HMDB0000223	C4H4O5	C(C(=O)C(=O)O)C(=O)O	KHPXUQMNIQBQEV-UHFFFAOYSA-N	No	-0.6	132.006	0
177	acetaldehyde	C00084	HMDB0000990	C2H4O	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N	No	-0.3	44.026	0
643975	flavin adenine dinucleotide	"C00016;D00005"	HMDB0001248	C27H33N9O15P2	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	VWWQXMAJTJZDQX-UYBVJOGSSA-N	No	-5	785.157	0
33032	L-glutamic acid	"C00025;D00007"	HMDB0000148	C5H9NO4	C(CC(=O)O)C(C(=O)O)N	WHUUTDBJXJRKMK-VKHMYHEASA-N	No	-3.7	147.053	0
439167	D-Ribose 5-phosphate	C00117	HMDB0001548	C5H11O8P	C(C1C(C(C(O1)O)O)O)OP(=O)(O)O	KTVPXOYAKDPRHY-SOOFDHNKSA-N	No	-3.6	230.019	0
65533	Glucose-1-phosphate	C00103		C6H13O9P	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O	HXXFSFRBOHSIMQ-VFUOTHLCSA-N	No	-3.8	260.03	0
644109	palmitoyl-CoA	C00154	HMDB0059623	C37H66N7O17P3S	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	MNBKLUUYKPBKDU-BBECNAHFSA-N	No	1.7	1005.345	0
176	acetic acid	"C00033;D00010"	HMDB0000042	C2H4O2	CC(=O)O	QTBSBXVTEAMEQO-UHFFFAOYSA-N	No	-0.2	60.021	0
6131	5'-CYTIDYLIC ACID	C00055	HMDB0000095	C9H14N3O8P	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O	IERHLVCPSMICTF-XVFCMESISA-N	No	-3.4	323.052	0
1051	pyridoxal phosphate	C00018	HMDB0001491	C8H10NO6P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O	NGVDGCNFYWLIFO-UHFFFAOYSA-N	No	-1.1	247.025	0
439155	S-adenosyl-L-homocysteine	C00021	HMDB0000939	C14H20N6O5S	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	No	-3.5	384.122	0
165620	phenylacetyl-CoA	C00582	HMDB0006503	C29H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)O	ZIGIFDRJFZYEEQ-CECATXLMSA-N	No	-4	885.157	0
68144	Phenaceturic acid	C05598	HMDB0000821	C10H11NO3	C1=CC=C(C=C1)CC(=O)NCC(=O)O	UTYVDVLMYQPLQB-UHFFFAOYSA-N	No	0.7	193.074	0
135398608	dihydroneopterin phosphate	C05925	HMDB0006824	C9H14N5O7P	C1C(=NC2=C(N1)N=C(NC2=O)N)C(C(COP(=O)(O)O)O)O	PLSQMGZYOGSOCE-XINAWCOVSA-N	No	-4.4	335.063	0
135398610	dihydroneopterin triphosphate	C04895	HMDB0000980	C9H16N5O13P3	C1C(=NC2=C(N1)N=C(NC2=O)N)C(C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	DGGUVLXVLHAAGT-XINAWCOVSA-N	No	-6.5	494.996	0
15993	dATP	C00131	HMDB0001532	C10H16N5O12P3	C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	SUYVUBYJARFZHO-RRKCRQDMSA-N	No	-4.4	491.001	0
25203769	UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine	C04652		C43H77N3O20P2	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O)O	KOJCFMYSTWNMQW-RUAJDYCTSA-N	No	4.3	1017.458	0
444899	arachidonic acid	C00219	"HMDB0001043;HMDB0060102"	C20H32O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O	YZXBAPSDXZZRGB-DOFZRALJSA-N	No	6.3	304.24	0
6030	Uridine 5'-monophosphate	C00105	HMDB0000288	C9H13N2O9P	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O	DJJCXFVJDGTHFX-XVFCMESISA-N	No	-3.6	324.036	0
1061	phosphate			O4P-3	[O-]P(=O)([O-])[O-]	NBIIXXVUZAFLBC-UHFFFAOYSA-K	No	-2.3	94.953	-3
317	coenzyme A			C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O	RGJOEKWQDUBAIZ-UHFFFAOYSA-N	No	-5.8	767.115	0
656889	Naphthyl-2-hydroxymethyl-succinyl CoA	C14118		C36H48N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(C4=CC5=CC=CC=C5C=C4)O)O	RMOYWSYICKVNGV-JRBQSZAISA-N	No	-4.1	1023.189	0
1131	thiamin phosphate	C01081		C12H18N4O4PS+	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O	HZSAJDVWZRBGIF-UHFFFAOYSA-O	No	-0.1	345.079	1
5281915	Coenzyme Q10	"C11378;D01065"		C59H90O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	ACTIUHUUMQJHFO-UPTCCGCDSA-N	No	19.4	862.684	0
5460308	glycolate			C2H3O3-	C(C(=O)[O-])O	AEMRFAOFKBGASW-UHFFFAOYSA-M	No	-0.2	75.008	-1
11266	2-Hydroxybutyric acid		HMDB0000008	C4H8O3	CCC(C(=O)O)O	AFENDNXGAFYKQO-UHFFFAOYSA-N	No	0.1	104.047	0
6657	DL-2-Aminobutyric acid			C4H9NO2	CCC(C(=O)O)N	QWCKQJZIFLGMSD-UHFFFAOYSA-N	No	-2.5	103.063	0
439194	D-Glyceric acid	C00258	"HMDB0000139;HMDB0031818"	C3H6O4	C(C(C(=O)O)O)O	RBNPOMFGQQGHHO-UWTATZPHSA-N	No	-1.5	106.027	0
5460307	fumarate			C4H2O4-2	C(=CC(=O)[O-])C(=O)[O-]	VZCYOOQTPOCHFL-OWOJBTEDSA-L	No	1	113.995	-2
743	GLUTARIC ACID	C00489	HMDB0000661	C5H8O4	C(CC(=O)O)CC(=O)O	JFCQEDHGNNZCLN-UHFFFAOYSA-N	No	-0.3	132.042	0
67127715	2,5-diaminovalerolactam			C5H11N3O	C1CC(NC(=O)C1N)N	BDKQXZUMDKTHDH-UHFFFAOYSA-N	No	-1.6	129.09	0
200164	adipate			C6H8O4-2	C(CCC(=O)[O-])CC(=O)[O-]	WNLRTRBMVRJNCN-UHFFFAOYSA-L	No	1.4	144.042	-2
5810	51-35-4	C01157	"HMDB0000725;HMDB0036576"	C5H9NO3	C1C(CNC1C(=O)O)O	PMMYEEVYMWASQN-DMTCNVIQSA-N	No	-3.3	131.058	0
5460407	L-threonic acid	C01620	HMDB0062620	C4H8O5	C(C(C(C(=O)O)O)O)O	JPIJQSOTBSSVTP-STHAYSLISA-N	No	-2.1	136.037	0
127	4-hydroxyphenylacetic acid	C00642	HMDB0000020	C8H8O3	C1=CC(=CC=C1CC(=O)O)O	XQXPVVBIMDBYFF-UHFFFAOYSA-N	No	0.8	152.047	0
444212	trans-Aconitic acid	C02341	HMDB0000958	C6H6O6	C(C(=CC(=O)O)C(=O)O)C(=O)O	GTZCVFVGUGFEME-HNQUOIGGSA-N	No	-1	174.016	0
754	Glycerophosphoric acid	C03189		C3H9O6P	C(C(COP(=O)(O)O)O)O	AWUCVROLDVIAJX-UHFFFAOYSA-N	No	-2.9	172.014	0
2266	azelaic acid	"C08261;D03034"	HMDB0000784	C9H16O4	C(CCCC(=O)O)CCCC(=O)O	BDJRBEYXGGNYIS-UHFFFAOYSA-N	No	1.6	188.105	0
5793	D-Glucose	"C00031;D00009"	HMDB0000122	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-GASJEMHNSA-N	No	-2.6	180.063	0
10690	gluconic acid	C00257	HMDB0000625	C6H12O7	C(C(C(C(C(C(=O)O)O)O)O)O)O	RGHNJXZEOKUKBD-SQOUGZDYSA-N	No	-3.4	196.058	0
985	palmitic acid	"C00249;D05341"	HMDB0000220	C16H32O2	CCCCCCCCCCCCCCCC(=O)O	IPCSVZSSVZVIGE-UHFFFAOYSA-N	No	6.4	256.24	0
3744	3-Indolepropionic acid		HMDB0002302	C11H11NO2	C1=CC=C2C(=C1)C(=CN2)CCC(=O)O	GOLXRNDWAUTYKT-UHFFFAOYSA-N	No	1.8	189.079	0
5280450	linoleic acid	C01595	HMDB0000673	C18H32O2	CCCCCC=CCC=CCCCCCCCC(=O)O	OYHQOLUKZRVURQ-HZJYTTRNSA-N	No	6.8	280.24	0
445639	oleic acid	"C00712;D02315"	"HMDB0000207;HMDB0000573"	C18H34O2	CCCCCCCCC=CCCCCCCCC(=O)O	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	No	6.5	282.256	0
5281	stearic acid	"C01530;D00119"	HMDB0000827	C18H36O2	CCCCCCCCCCCCCCCCCC(=O)O	QIQXTHQIDYTFRH-UHFFFAOYSA-N	No	7.4	284.272	0
595	DL-CYSTINE	C01420		C6H12N2O4S2	C(C(C(=O)O)N)SSCC(C(=O)O)N	LEVWYRKDKASIDU-UHFFFAOYSA-N	No	-6.3	240.024	0
107737	inositol 1-phosphate	C01177		C6H13O9P	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O	INAPMGSXUVUWAF-GCVPSNMTSA-N	No	-4.8	260.03	0
445580	Docosahexaenoic acid	C06429	HMDB0002183	C22H32O2	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O	MBMBGCFOFBJSGT-KUBAVDMBSA-N	No	6.2	328.24	0
5988	sucrose	"C00089;D00025"	"HMDB0000258;HMDB0125600"	C12H22O11	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O	CZMRCDWAGMRECN-UGDNZRGBSA-N	No	-3.7	342.116	0
92729	gamma-Tocopherol	C02483		C28H48O2	CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O	QUEDXNHFTDJVIY-DQCZWYHMSA-N	No	10.3	416.365	0
6419976	Adenosine 5'-monophosphate monohydrate			C10H16N5O8P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O.O	ZOEFQKVADUBYKV-MCDZGGTQSA-N	Yes	NA	365.074	0
14985	alpha-Tocopherol	C02477	HMDB0001893	C29H50O2	CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	GVJHHUAWPYXKBD-IEOSBIPESA-N	No	10.7	430.381	0
173183	CAMPESTEROL	C01789	HMDB0002869	C28H48O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	SGNBVLSWZMBQTH-PODYLUTMSA-N	No	8.8	400.371	0
9548797	Cholan-24-oic acid			C24H40O2	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	RPKLZQLYODPWTM-KBMWBBLPSA-N	No	8	360.303	0
222284	BETA-SITOSTEROL	"C01753;D08518"	HMDB0000852	C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	KZJWDPNRJALLNS-VJSFXXLFSA-N	No	9.3	414.386	0
445238	Methyl beta-D-glucopyranoside			C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-XUUWZHRGSA-N	No	-2.2	194.079	0
787	hydroxylamine	C00192	HMDB0003338	H3NO	NO	AVXURJPOCDRRFD-UHFFFAOYSA-N	No	-1.2	33.021	0
866	DL-Lysine	C16440	HMDB0142894	C6H14N2O2	C(CCN)CC(C(=O)O)N	KDXKERNSBIXSRK-UHFFFAOYSA-N	No	-3	146.106	0
151152	Threonic acid	C21649	HMDB0000943	C4H8O5	C(C(C(C(=O)O)O)O)O	JPIJQSOTBSSVTP-GBXIJSLDSA-N	No	-2.1	136.037	0
7405	L-Pyroglutamic acid	C01879	HMDB0000267	C5H7NO3	C1CC(=O)NC1C(=O)O	ODHCTXKNWHHXJC-VKHMYHEASA-N	No	-0.8	129.043	0
64956	3-amino-2-methylpropanoic acid	C05145	HMDB0003911	C4H9NO2	CC(CN)C(=O)O	QCHPKSFMDHPSNR-UHFFFAOYSA-N	No	-2.9	103.063	0
135398641	inosine	"C00294;D00054"	HMDB0000195	C10H12N4O5	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	UGQMRVRMYYASKQ-KQYNXXCUSA-N	No	-1.3	268.081	0
135398635	guanosine	C00387	HMDB0000133	C10H13N5O5	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N	NYHBQMYGNKIUIF-UUOKFMHZSA-N	No	-1.9	283.092	0
60961	adenosine	"C00212;D00045"	HMDB0000050	C10H13N5O4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	OIRDTQYFTABQOQ-KQYNXXCUSA-N	No	-1.1	267.097	0
811	Itaconic acid	C00490	HMDB0002092	C5H6O4	C=C(CC(=O)O)C(=O)O	LVHBHZANLOWSRM-UHFFFAOYSA-N	No	-0.1	130.027	0
6029	uridine	C00299	HMDB0000296	C9H12N2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DRTQHJPVMGBUCF-XVFCMESISA-N	No	-2	244.07	0
6857447	BETA-TOCOPHEROL		HMDB0006335	C28H48O2	CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	WGVKWNUPNGFDFJ-DQCZWYHMSA-N	No	10.3	416.365	0
1174	uracil	"C00106;D00027"	HMDB0000300	C4H4N2O2	C1=CNC(=O)NC1=O	ISAKRJDGNUQOIC-UHFFFAOYSA-N	No	-1.1	112.027	0
1015	2-Aminoethyl dihydrogen phosphate	C00346	HMDB0000224	C2H8NO4P	C(COP(=O)(O)O)N	SUHOOTKUPISOBE-UHFFFAOYSA-N	No	-4.8	141.019	0
1123	taurine	"C00245;D00047"	HMDB0000251	C2H7NO3S	C(CS(=O)(=O)O)N	XOAAWQZATWQOTB-UHFFFAOYSA-N	No	-4.1	125.015	0
700	Ethanolamine	"C00189;D05074"	HMDB0000149	C2H7NO	C(CO)N	HZAXFHJVJLSVMW-UHFFFAOYSA-N	No	-1.3	61.053	0
52922244	PC(14:1(9Z)/14:0)		HMDB0007899	C36H70NO8P	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C	XQPYHFHTTVXZKL-XBEBLRSGSA-N	No	10.4	675.484	0
24778871	PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z))		HMDB0008055	C48H86NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC	GLPAGCOJQYNMCC-NEEAVLKMSA-N	No	14.3	835.609	0
24779275	PC(O-14:0/16:0)		HMDB0013341	C38H78NO7P	CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	BYMZZQJJOHDZOU-DIPNUNPCSA-N	No	12.8	691.552	0
53481703	1-Palmitoleyl-2-myristoleoyl-sn-glycero-3-phosphocholine		HMDB0013410	C38H74NO7P	CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCC	SPPSEAUTRSATJZ-LSVLUJLYSA-N	No	10.9	687.52	0
52923742	PC(O-16:0/16:1(9Z))		HMDB0013404	C40H80NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC	HJVQHTGUAIETCQ-VEAYGOGPSA-N	No	12.9	717.567	0
53481705	PC(o-16:1(9Z)/16:1(9Z))		HMDB0013411	C40H78NO7P	CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC	MZDGVRYVGYDNAO-KETLZHFASA-N	No	12	715.552	0
11803170	PC(O-16:0/18:0)		HMDB0013405	C42H86NO7P	CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	PXPSGTINXJQLBR-VQJSHJPSSA-N	No	14.9	747.614	0
6443157	PC(O-16:0/18:2(9Z,12Z))		HMDB0011151	C42H82NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	IQACMFWAGALEAQ-WESJWMGVSA-N	No	13.3	743.583	0
53481709	PC(o-16:1(9Z)/18:2(9Z,12Z))		HMDB0013413	C42H80NO7P	CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	AXCLECQLCBWNLZ-KZZBVOOISA-N	No	12.4	741.567	0
53481713	PC(O-36:5)		HMDB0013415	C44H80NO7P	CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	HOTMLHWJOWGLLX-UZKIFIPLSA-N	No	12.1	765.567	0
6443065	PC(O-38:4)		HMDB0013420	C46H86NO7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	GBNPCIWXLWZJGA-IGBSIYCFSA-N	No	14.1	795.614	0
24779379	PC(O-38:5)		HMDB0013432	C46H84NO7P	CCCCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	VJNPDLZENXBRLB-MQEDXBOASA-N	No	13.2	793.599	0
16759366	CHEBI:86248		HMDB0013409	C46H82NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	QQQQNYAHSSIZBU-HIQXTUQZSA-N	No	12.9	791.583	0
53481731	PC(o-18:1(9Z)/22:0)		HMDB0013433	C48H96NO7P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	VTSFZGCXFALJSV-FYAZAUILSA-N	No	17.2	829.692	0
53481739	PC(o-18:2(9Z,12Z)/22:0)		HMDB0013437	C48H94NO7P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	DMPIMBNFIDOLGO-DTRJYZOJSA-N	No	16.6	827.677	0
52923852	PC(O-40:4)		HMDB0013442	C48H90NO7P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	RDNHPNJCALITSY-MBZSPAKGSA-N	No	15.2	823.645	0
53481743	PC(O-40:5)		HMDB0013444	C48H88NO7P	CCCCCCCCC=CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	UNAQSIZPRIMCTB-QXUJVPJQSA-N	No	14.2	821.63	0
24779341	PC(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0013422	C48H86NO7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	QBZALASVZLFAHF-KYPHJRDXSA-N	No	14	819.614	0
53481741	PC(o-18:2(9Z,12Z)/24:0)		HMDB0013438	C50H98NO7P	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	SJLRNWKFILQPDM-AARZFCJCSA-N	No	17.6	855.708	0
53481757	1-Erucyl-2-eicsoate		HMDB0013451	C50H92NO7P	CCCCCCCCC=CCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	OQRGDDBNUMCNLP-ABEXPZPBSA-N	No	15.3	849.661	0
53481767	PC(o-22:2(13Z,16Z)/22:3(10Z,13Z,16Z))		HMDB0013456	C52H96NO7P	CCCCCC=CCC=CCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC	CEZAZXUWDFPTTE-FHIJIHMSSA-N	No	16.4	877.692	0
460604	1-Myristoyl-sn-glycero-3-phosphocholine		HMDB0010379	C22H46NO7P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	VXUOFDJKYGDUJI-OAQYLSRUSA-N	No	4.5	467.301	0
460602	1-Palmitoyl-sn-glycero-3-phosphocholine		HMDB0010382	C24H50NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	ASWBNKHCZGQVJV-HSZRJFAPSA-N	No	5.6	495.332	0
24779461	1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine		HMDB0010383	C24H48NO7P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	LFUDDCMNKWEORN-ZXEGGCGDSA-N	No	4.6	493.317	0
44579695	anhydromarmeline			C22H23NO2	CC(=CCOC1=CC=C(C=C1)C=CNC(=O)C=CC2=CC=CC=C2)C	QBZNVFGBZZATNO-BMCDEEFISA-N	No	5.1	333.173	0
3081444	1,5-Anhydroglucitol-6-phosphate			C6H13O8P	C1C(C(C(C(O1)COP(=O)(O)O)O)O)O	KAJAXXUCVJFKFM-SLPGGIOYSA-N	No	-3.7	244.035	0
62556	Pentaerythritol tetraacrylate			C17H20O8	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	KNSXNCFKSZZHEA-UHFFFAOYSA-N	No	2.3	352.116	0
5492406	Complanatuside			C28H32O16	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O	KKPKUPKKMALLKG-QDYVESOYSA-N	No	-0.8	624.169	0
56589582	SCAR2			C46H44F6N3O2P3Ru	CC1=CC(=NC=C1)C2=NC=CC(=C2)C.C1=CC=C(C=C1)P(CCCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=NC(=C1)C(=O)[O-].F[P-](F)(F)(F)(F)F.[Ru+2]	UAWVROVJBWODCE-UHFFFAOYSA-M	Yes	NA	979.159	0
86573812	SCAR4			C46H40F6N3O2P3Ru	C1=CC=C(C=C1)P(CCCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C2C(=C1)N=C3C=CC=CC3=N2.C1=CC=NC(=C1)C(=O)[O-].F[P-](F)(F)(F)(F)F.[Ru+2]	WJIAVYNDOMIROX-UHFFFAOYSA-M	Yes	NA	975.128	0
86573609	SCAR5			C58H52F6NO2P5Ru	C1=CC=C(C=C1)P(CCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)P(CCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=NC(=C1)C(=O)[O-].F[P-](F)(F)(F)(F)F.[Ru+2]	YCFXJHPEPPRNJI-UHFFFAOYSA-M	Yes	NA	1165.163	0
86573594	SCAR7			C44H36F6N3O2P3Ru	C1=CC=C(C=C1)P(CCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C2C(=C1)N=C3C=CC=CC3=N2.C1=CC=NC(=C1)C(=O)[O-].F[P-](F)(F)(F)(F)F.[Ru+2]	ITHVDVKBGOLLJB-UHFFFAOYSA-M	Yes	NA	947.097	0
72696796	Afabicin			C23H24N3O7P	CC1=C(OC2=CC=CC=C12)CN(C)C(=O)C=CC3=CC4=C(N=C3)N(C(=O)CC4)COP(=O)(O)O	HFYMDQMXVPJNTH-VQHVLOKHSA-N	No	1	485.135	0
10931752	2-methylene-4-phenyl-1,3-dioxolane			C10H10O2	C=C1OCC(O1)C2=CC=CC=C2	FHTWQMHOTBIHEP-UHFFFAOYSA-N	No	2.3	162.068	0
54646219	BRD0418			C29H32N2O5	CN(C)C1=CC2=C(C=C1)OC3C2CC(OC3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	MRJCPWMBHXTRFB-HGAMEBRSSA-N	No	3.6	488.231	0
118513932	Risdiplam			C22H23N7O	CC1=CC(=NN2C1=NC(=C2)C)C3=CC(=O)N4C=C(C=CC4=N3)N5CCNC6(C5)CC6	ASKZRYGFUPSJPN-UHFFFAOYSA-N	No	0.5	401.196	0
5311276	L-168,049			C24H20BrClN2O	CCCOC1=C(C=C(C=C1)Br)C2=C(NC(=C2)C3=CC=C(C=C3)Cl)C4=CC=NC=C4	HHBOWXZOLYQFNY-UHFFFAOYSA-N	No	6.8	466.045	0
5320496	Pilloin			C17H14O6	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)O	UDBHJDTXPDRDNS-UHFFFAOYSA-N	No	2	314.079	0
44181686	AMG-337			C23H22FN7O3	CC(C1=NN=C2N1C=C(C=C2F)C3=CN(N=C3)C)N4C=CC5=NC=C(C=C5C4=O)OCCOC	DWHXUGDWKAIASB-CQSZACIVSA-N	No	1.5	463.177	0
11411510	Petrobactin			C34H50N6O11	C1=CC(=C(C=C1C(=O)NCCCNCCCCNC(=O)CC(CC(=O)NCCCCNCCCNC(=O)C2=CC(=C(C=C2)O)O)(C(=O)O)O)O)O	GKIMOVAPSAVJHZ-UHFFFAOYSA-N	No	-3	718.354	0
44256891	Delphinidin 3-sambubioside-5-glucoside			C32H39O21+	C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)CO)O)O)O)O)O	SVKUZBZQDMYGEP-CKDUDTLSSA-O	No	NA	759.198	1
86291103	Tenalisib			C23H18FN5O2	CCC(C1=C(C(=O)C2=CC=CC=C2O1)C3=CC(=CC=C3)F)NC4=NC=NC5=C4NC=N5	HDXDQPRPFRKGKZ-INIZCTEOSA-N	No	4.2	415.144	0
88563	2,4,6-Trimethoxyphenol			C9H12O4	COC1=CC(=C(C(=C1)OC)O)OC	HSJYYLNJWGKZMD-UHFFFAOYSA-N	No	0.5	184.074	0
10472650	Vavain			C18H16O7	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C(=C3)OC)OC)O)O	KIIFCUFZMOWDHR-UHFFFAOYSA-N	No	2.9	344.09	0
135478386	CHEMBL3104349			C14H11ClN2O2	C1=CC=C(C(=C1)C=NNC(=O)C2=CC(=CC=C2)Cl)O	VGFRGRIZCNPEQC-CXUHLZMHSA-N	No	3.1	274.051	0
25171992	Caffeic acid 3-O-glucuronide			C15H16O10	C1=CC(=C(C=C1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	BSOMSDFTZKNUHY-ZYZFHZPYSA-N	No	-0.4	356.074	0
25171780	Caffeic acid 4-O-glucuronide			C15H16O10	C1=CC(=C(C=C1C=CC(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	LTGOIJNQWZWJRF-ZYZFHZPYSA-N	No	-0.4	356.074	0
44258156	Alternanthin			C22H22O9	CC1C(C(CC(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)OC)O)O)O	ZRNTZPKUNIPEAL-YHAWUTMOSA-N	No	1.7	430.126	0
44258148	Demethyltorosaflavone D			C18H12O8	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C=CC(=O)O)O)O)O	WDORQCNPRNPVNA-DUXPYHPUSA-N	No	2.3	356.053	0
16109839	Luteolin 8-C-E-propenoic acid			C18H12O8	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C=CC(=O)O)O)O	DBBLAWYMYVZKML-DUXPYHPUSA-N	No	2.3	356.053	0
57347465	CPH hydrochloride			C9H18ClNO3	CC1(CC(C(N1O)(C)C)C(=O)O)C.Cl	OVKGKGFETXUASF-UHFFFAOYSA-N	Yes	NA	223.098	0
853015	(S)-4-Fluorophenylglycine			C8H8FNO2	C1=CC(=CC=C1C(C(=O)O)N)F	JKFYKCYQEWQPTM-ZETCQYMHSA-N	No	-1.6	169.054	0
129465	Deacylgymnemic acid			C36H58O12	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C	NXUZSZLFZAMZLC-BNLARJOSSA-N	No	2.1	682.393	0
126961380	UNII-TE4YVS5O4T			C10H13NO3	CC(C(=O)C1=CC(=C(C=C1)O)OC)N	YZHCPPSQDLPQQC-UHFFFAOYSA-N	No	0	195.09	0
14237626	Leonuriside A			C14H20O9	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)O	NOQYJICHFNSIFZ-DIACKHNESA-N	No	-0.9	332.111	0
86341926	Teixobactin			C58H95N15O15	CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)N1)CC2CN=C(N2)N)C)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CC3=CC=CC=C3)NC)C	LMBFAGIMSUYTBN-MPZNNTNKSA-N	No	0.1	1241.713	0
5280759	Melilotoside			C15H18O8	C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O	GVRIYIMNJGULCZ-ZMKUSUEASA-N	No	-0.4	326.1	0
442342	Davidigenin			C15H14O4	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O	UDGKKUWYNITJRX-UHFFFAOYSA-N	No	3	258.089	0
57389999	Cpi-0610			C20H16ClN3O2	CC1=NOC2=C1C3=CC=CC=C3C(=NC2CC(=O)N)C4=CC=C(C=C4)Cl	GCWIQUVXWZWCLE-INIZCTEOSA-N	No	3	365.093	0
24227	DICHLOROACETYLENE			C2Cl2	C(#CCl)Cl	ZMJOVJSTYLQINE-UHFFFAOYSA-N	No	2.3	93.938	0
132578910	12-Deoxywithastromonolide			C28H38O6	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6C4(C(=O)C=CC6O)C)C)CO	YHBGHOXWNYPUAK-YJNRMLPGSA-N	No	3.9	470.267	0
44576309	12-Deoxywithastramonolide			C28H38O6	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO	AWVMHXZWAKRDGG-MEBIVHGNSA-N	No	4	470.267	0
1319582	MLS001123792			C20H31BrN2O2	CC(C)C1=CC(=C(C=C1)OCC(=O)NC2CC(NC(C2)(C)C)(C)C)Br	OTTDLWFVHQYRDA-UHFFFAOYSA-N	No	4.4	410.157	0
251690	2,4-Dihydroxy-6-methylbenzaldehyde			C8H8O3	CC1=CC(=CC(=C1C=O)O)O	LJFQTUKKYWDRAT-UHFFFAOYSA-N	No	1.6	152.047	0
286538	6-hydroxy-1H-indole-3-acetamide			C10H10N2O2	C1=CC2=C(C=C1O)NC=C2CC(=O)N	PGXXGODNTPWQHZ-UHFFFAOYSA-N	No	0.4	190.074	0
10103438	6-hydroxy-1H-indole-3-carbaldehyde			C9H7NO2	C1=CC2=C(C=C1O)NC=C2C=O	FAFBOYSDWMRMLQ-UHFFFAOYSA-N	No	1.3	161.048	0
10384072	Wee1 Inhibitor			C20H11ClN2O3	C1=CC=C(C(=C1)C2=CC3=C(C4=C(N3)C=CC(=C4)O)C5=C2C(=O)NC5=O)Cl	DPEXRCOBPACFOO-UHFFFAOYSA-N	No	4.1	362.046	0
12142411	2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonamide			C8H6N2O4S	C1=CC2=C(C=C1S(=O)(=O)N)C(=O)C(=O)N2	KHHJNWWJDYSSRK-UHFFFAOYSA-N	No	-0.8	226.005	0
53845094	bromotryptophan			C11H11BrN2O2	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NBr	GLUPMMSFYXENRN-JTQLQIEISA-N	No	-0.1	282	0
129891	6-hydroxy-6-methylheptan-3-one			C8H16O2	CCC(=O)CCC(C)(C)O	FGPMBONEKHYAHO-UHFFFAOYSA-N	No	0.6	144.115	0
18223053	Met-Val-Lys			C16H32N4O4S	CC(C)C(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCSC)N	LPNWWHBFXPNHJG-UHFFFAOYSA-N	No	-3.8	376.214	0
23274411	met-val			C10H20N2O3S	CC(C)C(C(=O)O)NC(=O)C(CCSC)N	BJFJQOMZCSHBMY-UHFFFAOYSA-N	No	-2.5	248.119	0
102514937	cyanidin-3-xyloglucoside			C26H27O15-	C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)[O-])O)CO)O)O)O)O)O	UOMBLELASYPGOH-AOBOYTTNSA-M	No	-2.1	579.135	-1
72187679	UNII-IYT6MP4NS9			C55H99N13O9	CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N	VZRIKWNVDCTBTF-BKGFHLQYSA-N	No	4.9	1085.769	0
16061189	Adonixanthin			C40H54O3	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	YECXHLPYMXGEBI-ZNQVSPAOSA-N	No	10.6	582.407	0
25143624	AZD7624			C27H30FN5O3	CC1=C(C=C(C=C1F)C(=O)NC2CC2)N3C=CN=C(C3=O)NC4(CC4)C5=CC=CC=C5OCCNC	NNKPHNTWNILINE-UHFFFAOYSA-N	No	2.5	491.233	0
178396	(S)-Hydroxychloroquine			C18H26ClN3O	CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	XXSMGPRMXLTPCZ-AWEZNQCLSA-N	No	3.6	335.176	0
624831	Kaempferol 5,7,4'-trimethyl ether			C18H16O6	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)OC)O	SGPXJCVFCJANKN-UHFFFAOYSA-N	No	2.3	328.095	0
9548600	N-(5'-Phosphoribosyl)anthranilate			C12H13NO9P-3	C1=CC=C(C(=C1)C(=O)[O-])NC2C(C(C(O2)COP(=O)([O-])[O-])O)O	PMFMJXPRNJUYMB-GWOFURMSSA-K	No	-0.7	346.033	-3
3034645	pyrrolidine-3-carboxylic acid			C5H9NO2	C1CNCC1C(=O)O	JAEIBKXSIXOLOL-UHFFFAOYSA-N	No	-3.2	115.063	0
12698018	Methyl 3,3-difluoroacrylate			C4H4F2O2	COC(=O)C=C(F)F	WBCCJQXKXZNHFB-UHFFFAOYSA-N	No	0.8	122.018	0
14402357	Isobutyrfentanyl			C23H30N2O	CC(C)C(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3	WRPFPNIHTOSMKU-UHFFFAOYSA-N	No	4.6	350.236	0
129848158	N,N'-diacetyllactosamine			C16H27NO13	CC(=O)N(C(=O)C)C1(C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)CO	DUAGLYBFAWUPJI-GJUZQVLCSA-N	No	-5.5	441.148	0
24989682	1-ISOTHIOCYANATO-6-(METHYLSULFONYL)-HEXANE			C8H15NO2S2	CS(=O)(=O)CCCCCCN=C=S	CLJXLUXFLFBKAS-UHFFFAOYSA-N	No	2.4	221.054	0
78120	Hexyl isothiocyanate			C7H13NS	CCCCCCN=C=S	WXYAXKKXIGHXDS-UHFFFAOYSA-N	No	3.9	143.077	0
101227	3-(2-nitrophenyl)-1-phenylprop-2-en-1-one			C15H11NO3	C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2[N+](=O)[O-]	KTXHLWZQKQDFRF-UHFFFAOYSA-N	No	3.3	253.074	0
4765	4-Hydroxybenzenesulfonic acid			C6H6O4S	C1=CC(=CC=C1O)S(=O)(=O)O	FEPBITJSIHRMRT-UHFFFAOYSA-N	No	0.2	173.999	0
518988	4-Acetamido-2,2,6,6-tetramethylpiperidine 1-oxyl			C11H21N2O2	CC(=O)NC1CC(N(C(C1)(C)C)[O])(C)C	UXBLSWOMIHTQPH-UHFFFAOYSA-N	No	0.9	213.16	0
15117	1469-73-4			C3H6O3S	CC1COS(=O)O1	SJHAYVFVKRXMKG-UHFFFAOYSA-N	No	0.4	122.004	0
28145	Ammonium hexafluorosilicate			F6H8N2Si	[NH4+].[NH4+].F[Si-2](F)(F)(F)(F)F	ITHIMUMYFVCXSL-UHFFFAOYSA-P	Yes	NA	178.036	0
468133	Divanillalaceton			C19H18O5	COC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O	ISIMGBQRFXXNON-UHFFFAOYSA-N	No	3.3	326.115	0
84955	Dodecyltriphenylphosphonium bromide			C30H40BrP	CCCCCCCCCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]	NSIFOGPAKNSGNW-UHFFFAOYSA-M	Yes	NA	510.205	0
61861	Magnesium fluosilicate			F6MgSi	F[Si-2](F)(F)(F)(F)F.[Mg+2]	INWUJAAIUAAHJA-UHFFFAOYSA-N	Yes	NA	165.952	0
137388	6,6'-Bieckol			C36H22O18	C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)O)O)O)O)O)O)O	HBJNTPFHQKXWOY-UHFFFAOYSA-N	No	4.6	742.081	0
164632	498-17-9			C10H20N2O4	CCC(C(=O)O)NCCNC(CC)C(=O)O	LLOPSLUNSGBASE-UHFFFAOYSA-N	No	-4.1	232.142	0
180098	Thaxtomin A			C22H22N4O6	CN1C(C(=O)N(C(C1=O)(CC2=CC(=CC=C2)O)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-]	QRDNJYNIEGRRKV-PGRDOPGGSA-N	No	1.9	438.154	0
3081818	Ibuprofenyl-coa			C34H52N7O17P3S	CC(C1=CC=C(C=C1)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O)O)O	AUWPNTKLVZJJLA-FTEDYNDWSA-N	No	-1.8	955.235	0
3081185	Nerispirdine			C17H18FN3	CCCN(C1=C(C=NC=C1)F)N2C=C(C3=CC=CC=C32)C	BTDHTARYCBHHPJ-UHFFFAOYSA-N	No	4.4	283.148	0
3081025	Peptide T amide			C35H56N10O15	CC(C(C(=O)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C)N)O	AKWRNBWMGFUAMF-LYKMMFCUSA-N	No	-6.9	856.393	0
5287736	balanol			C28H26N2O10	C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O	XYUFCXJZFZPEJD-XMSQKQJNSA-N	No	0.7	550.159	0
5270576	Clevudine			C10H13FN2O5	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F	GBBJCSTXCAQSSJ-AZRUVXNYSA-N	No	-0.9	260.081	0
5327033	AC1NS1IV			C40H67N7O9	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)O)N	YTHCSYRAOWULDD-RDGLCLRFSA-N	No	1.2	789.5	0
6441061	LICARIN B			C20H20O4	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4	DMMQXURQRMNSBM-YZAYTREXSA-N	No	4.6	324.136	0
6427117	Dihydroagarofuran			C15H26O	CC1CCCC2(C13CC(CC2)C(O3)(C)C)C	HVAVUZLEYSAYGE-KFUGQBAVSA-N	No	3.9	222.198	0
9859172	UNII-8KOW0SA4L3			C10H12O5	CC1C(O1)C2C(C=CC(=O)O2)OC(=O)C	SPKNARKFCOPTSY-XWPZMVOTSA-N	No	0.3	212.068	0
9818503	UNII-NK9ZSB7Q1G			C17H19ClFN3	CCCN(C1=C(C=NC=C1)F)N2C=C(C3=CC=CC=C32)C.Cl	FYIIKHJFVLTAFI-UHFFFAOYSA-N	Yes	NA	319.125	0
10923198	5'-O-Methyluridine			C10H14N2O6	COCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O	IGSZLKGYQLEQHZ-ZOQUXTDFSA-N	No	-2	258.085	0
10775429	Dihydroagarofuran			C15H26O	CC1CCCC2(C13CC(CC2)C(O3)(C)C)C	HVAVUZLEYSAYGE-NEBZKDRISA-N	No	3.9	222.198	0
12308680	ASPERLIN			C10H12O5	CC1C(O1)C2C(C=CC(=O)O2)OC(=O)C	SPKNARKFCOPTSY-BFDSQEERSA-N	No	0.3	212.068	0
12314345	beta-Pipitzol			C15H20O3	CC1CCC2C13C(=O)C(C2(C)C)C(=C(C3=O)O)C	JSYQPAIDLVPBDA-RAIZXLCNSA-N	No	2.7	248.141	0
21115140	2'-Fluorothymidine			C10H13FN2O5	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F	GBBJCSTXCAQSSJ-RLKNHCSUSA-N	No	-0.9	260.081	0
21681168	desglucoanagalloside B			C52H86O22	CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C	YBYIAPOSRNODNJ-CSYCFBBXSA-N	No	-0.7	1062.561	0
23615645	SCHEMBL18725303			C12H15ClO3	CCOC(=O)C(C)(COC1=CC=CC=C1)Cl	VFCIGXTVNQOKFH-UHFFFAOYSA-N	No	3	242.071	0
46966788	CHEMBL3288034			C19H14N4O5S	C1=CC(=CN=C1)OC2=CC=C(C=C2)NS(=O)(=O)C3=CC4=C(C=C3)NC(=O)NC4=O	CNILPKOOBRBNEQ-UHFFFAOYSA-N	No	1.4	410.068	0
53381861	Calyxin Y			C35H32O6	COC1=CC(=CC(=C1C(=O)C2C(C(C(C=C2C(=O)CCC3=CC=CC=C3)O)C4=CC=CC=C4)C5=CC=CC=C5)O)O	PFLJRISXMBJIFK-NWAHQLIBSA-N	No	5.9	548.22	0
53988399	NA			C12H15ClO3	CCCC(COC1=CC=CC=C1)(C(=O)O)Cl	KDDLFZPCXZAAHF-UHFFFAOYSA-N	No	3.2	242.071	0
54399972	SCHEMBL328777			C4H9NO2Si	C1CC(NC1)[Si](=O)O	VMSCSCPHPFIYNT-SCSAIBSYSA-N	No	NA	131.04	0
56924744	TP-271			C27H33Cl2FN4O8	CN1CCCC1C(=O)NC2=CC(=C3CC4CC5C(C(=O)C(=C(C5(C(=O)C4=C(C3=C2O)O)O)O)C(=O)N)N(C)C)F.Cl.Cl	WMZOHMINOVGKRM-QRCXSACLSA-N	Yes	NA	630.166	0
57105806	SCHEMBL766405			C10H13FN2O5	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F	GBBJCSTXCAQSSJ-SZDPNDIZSA-N	No	-0.9	260.081	0
71665874	(M)-Bicelaphanol A			C34H38O7	CC1(CCCC2(C1C(=O)C(=C3C4=C(C(=C5C(CCCC5(C4=CC(=O)C3=O)C)(C)C)O)O)C6=CC(=C(C=C62)O)O)C)C	SMQORYMYDFZMJE-HLUCXODASA-N	No	5.5	558.262	0
90472429	ASPERLIN			C10H12O5	CC1C(O1)C2C(C=CC(=O)O2)OC(=O)C	SPKNARKFCOPTSY-ZJRNDGRSSA-N	No	0.3	212.068	0
171548	biotin	"C00120;D00029"	HMDB0000030	C10H16N2O3S	C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	No	0.3	244.088	0
135398570	cyclic gmp	C00942	HMDB0001314	C10H12N5O7P	C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O	ZOOGRGPOEVQQDX-UUOKFMHZSA-N	No	-3.4	345.047	0
6176	Cytidine triphosphate	C00063	HMDB0000082	C9H16N3O14P3	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	PCDQPRRSZKQHHS-XVFCMESISA-N	No	-5.6	482.985	0
83887	D-Aspartic acid	C00402	HMDB0006483	C4H7NO4	C(C(C(=O)O)N)C(=O)O	CKLJMWTZIZZHCS-UWTATZPHSA-N	No	-2.8	133.038	0
12599	2'-deoxyadenosine-5'-monophosphate	C00360	HMDB0000905	C10H14N5O6P	C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O	KHWCHTKSEGGWEX-RRKCRQDMSA-N	No	-2.2	331.068	0
13711	2'-deoxycytidine	C00881	HMDB0000014	C9H13N3O4	C1C(C(OC1N2C=CC(=NC2=O)N)CO)O	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	No	-1.8	227.091	0
137199526	deoxycytosine monophosphate			C4H4N3O4P	C1NC2=C3C(=N)N1OP(=O)(O3)O2	ZKZFAPBNDVZSRH-UHFFFAOYSA-N	No	-0.4	188.994	0
135398593	2'-Deoxyinosine	C05512	HMDB0000071	C10H12N4O4	C1C(C(OC1N2C=NC3=C2N=CNC3=O)CO)O	VGONTNSXDCQUGY-RRKCRQDMSA-N	No	-1.7	252.086	0
122357	D-Erythrose 4-phosphate	C00279	HMDB0001321	C4H9O7P	C(C(C(C=O)O)O)OP(=O)(O)O	NGHMDNPXVRFFGS-IUYQGCFVSA-N	No	-3.3	200.009	0
5743	dexamethasone	"D00292;C15643"	HMDB0015364	C22H29FO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C	UREBDLICKHMUKA-CXSFZGCWSA-N	No	1.9	392.2	0
97165	D-galactono-1,4-lactone	C03383		C6H10O6	C(C(C1C(C(C(=O)O1)O)O)O)O	SXZYCXMUPBBULW-AIHAYLRMSA-N	No	-2	178.048	0
23327	D-glutamic acid	C00217	HMDB0003339	C5H9NO4	C(CC(=O)O)C(C(=O)O)N	WHUUTDBJXJRKMK-GSVOUGTGSA-N	No	-3.7	147.053	0
668	DIHYDROXYACETONE PHOSPHATE	C00111	HMDB0001473	C3H7O6P	C(C(=O)COP(=O)(O)O)O	GNGACRATGGDKBX-UHFFFAOYSA-N	No	-2.5	169.998	0
644175	D-Mannose 1-phosphate		HMDB0006330	C6H13O9P	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O	HXXFSFRBOHSIMQ-QTVWNMPRSA-N	No	-3.8	260.03	0
9060	D-Tryptophan	C00525	HMDB0013609	C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	QIVBCDIJIAJPQS-SECBINFHSA-N	No	-1.1	204.09	0
123912	galactose-1-phosphate	C00446		C6H13O9P	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O	HXXFSFRBOHSIMQ-FPRJBGLDSA-N	No	-3.8	260.03	0
7027	gluconolactone	"C00198;D04332"	HMDB0000150	C6H10O6	C(C1C(C(C(C(=O)O1)O)O)O)O	PHOQVHQSTUBQQK-SQOUGZDYSA-N	No	-2	178.048	0
439217	glucosamine 6-phosphate		HMDB0001254	C6H14NO8P	C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O	XHMJOUIAFHJHBW-UKFBFLRUSA-N	No	-6.8	259.046	0
135398631	5'-Guanylic acid	C00144	HMDB0001397	C10H14N5O8P	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N	RQFCJASXJCIDSX-UUOKFMHZSA-N	No	-3.5	363.058	0
89	3-Hydroxykynurenine	C02794	HMDB0000732	C10H12N2O4	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N	VCKPUUFAIGNJHC-UHFFFAOYSA-N	No	-2.5	224.08	0
135398651	Inosine diphosphate	C00104		C10H14N4O11P2	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O	JPXZQMKKFWMMGK-KQYNXXCUSA-N	No	-4	428.013	0
135398643	inosine triphosphate	C00081	HMDB0000189	C10H15N4O14P3	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	HAEJPQIATWHALX-KQYNXXCUSA-N	No	-5.1	507.98	0
135398700	Isoxanthopterin	C03975	HMDB0000704	C6H5N5O2	C1=NC2=C(NC1=O)N=C(NC2=O)N	GLKCOBIIZKYKFN-UHFFFAOYSA-N	No	-2.1	179.044	0
99288	L-Alloisoleucine	C21096	HMDB0000557	C6H13NO2	CCC(C)C(C(=O)O)N	AGPKZVBTJJNPAG-UHNVWZDZSA-N	No	-1.7	131.095	0
439216	L-Dihydroorotic acid	C00337	HMDB0003349	C5H6N2O4	C1C(NC(=O)NC1=O)C(=O)O	UFIVEPVSAGBUSI-REOHCLBHSA-N	No	-1.5	158.033	0
2724246	Lithium acetoacetate			C4H5LiO3	[Li+].CC(=O)CC(=O)[O-]	UTLRZTUJSMCBHB-UHFFFAOYSA-M	Yes	NA	108.04	0
644111	L-ribulose			C5H10O5	C(C(C(C(=O)CO)O)O)O	ZAQJHHRNXZUBTE-UCORVYFPSA-N	No	-2.6	150.053	0
439192	L-Sorbopyranose	C00247		C6H12O6	C1C(C(C(C(O1)(CO)O)O)O)O	LKDRXBCSQODPBY-AMVSKUEXSA-N	No	-2.8	180.063	0
476	Phosphomevalonic acid			C6H13O7P	CC(CCOP(=O)(O)O)(CC(=O)O)O	OKZYCXHTTZZYSK-UHFFFAOYSA-N	No	-2.1	228.04	0
898	GlcNAc-6-P			C8H16NO9P	CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O	BRGMHAYQAZFZDJ-UHFFFAOYSA-N	No	-4.2	301.056	0
135398721	D-(+)-Neopterin	C05926		C9H11N5O4	C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(CO)O)O	BMQYVXCPAOLZOK-XINAWCOVSA-N	No	-3.5	253.081	0
14180	beta-Nicotinamide mononucleotide	C00455	HMDB0000229	C11H15N2O8P	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N	DAYLJWODMCOQEW-TURQNECASA-N	No	-3.5	334.057	0
941	nicotinic acid mononucleotide			C11H15NO9P+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O	JOUIQRNQJGXQDC-UHFFFAOYSA-O	No	-2.7	336.048	1
160617	Orotidylic acid	C01103	HMDB0000218	C10H13N2O11P	C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O	KYOBSHFOBAOFBF-XVFCMESISA-N	No	-4.2	368.026	0
439406	O-succinyl-L-homoserine	C01118		C8H13NO6	C(COC(=O)CCC(=O)O)C(C(=O)O)N	GNISQJGXJIDKDJ-YFKPBYRVSA-N	No	-3.7	219.074	0
68841	O-phospho-L-serine	C01005	HMDB0000272	C3H8NO6P	C(C(C(=O)O)N)OP(=O)(O)O	BZQFBWGGLXLEPQ-REOHCLBHSA-N	No	-5.1	185.009	0
1021	porphobilinogen	C00931	HMDB0000245	C10H14N2O4	C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O	QSHWIQZFGQKFMA-UHFFFAOYSA-N	No	-3.5	226.095	0
135398660	Pterin	C00715	HMDB0000802	C6H5N5O	C1=CN=C2C(=N1)C(=O)NC(=N2)N	HNXQXTQTPAJEJL-UHFFFAOYSA-N	No	-1.4	163.049	0
439242	RAFFINOSE	C00492		C18H32O16	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	No	-5.8	504.169	0
135398579	sepiapterin	C00835	HMDB0000238	C9H11N5O3	CC(C(=O)C1=NC2=C(NC1)N=C(NC2=O)N)O	VPVOXUSPXFPWBN-VKHMYHEASA-N	No	-2	237.086	0
4137900	sodium 4-methyl-2-oxopentanoate			C6H9NaO3	CC(C)CC(=O)C(=O)[O-].[Na+]	IXFAZKRLPPMQEO-UHFFFAOYSA-M	Yes	NA	152.045	0
6335826	Sodium glycodeoxycholate			C26H43NNaO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na]	IIYSTUUVIASHBG-YEUHZSMFSA-N	Yes	NA	472.304	0
10705	Udpgnac			C17H27N3O17P2	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	LFTYTUAZOPRMMI-UBDZBXRQSA-N	No	-6.6	607.082	0
6031	Uridine 5'-diphosphate	C00015	HMDB0000295	C9H14N2O12P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O	XCCTYIAWTASOJW-XVFCMESISA-N	No	-4.7	404.002	0
440573	387-79-1	C05138		C21H32O3	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	JERGUCIJOXJXHF-BZXJGPHVSA-N	No	3.1	332.235	0
439846	(S)-(+)-1,2-Propanediol	C02917	HMDB0006213	C3H8O2	CC(CO)O	DNIAPMSPPWPWGF-VKHMYHEASA-N	No	-0.9	76.052	0
439278	2-Phospho-D-Glyceric Acid	C00631	HMDB0003391	C3H7O7P	C(C(C(=O)O)OP(=O)(O)O)O	GXIURPTVHJPJLF-UWTATZPHSA-N	No	-2.6	185.993	0
447145	Adenylosuccinic acid	C03794	HMDB0059653	C14H18N5O11P	C1=NC2=C(C(=N1)NC(CC(=O)O)C(=O)O)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	OFBHPPMPBOJXRT-VWJPMABRSA-N	No	-3.2	463.074	0
448209	CMP-Sialic acid	C00128	HMDB0001176	C20H31N4O16P	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O	TXCIAUNLDRJGJZ-BILDWYJOSA-N	No	-6.7	614.147	0
13730	2'-deoxyadenosine	C00559	HMDB0000101	C10H13N5O3	C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O	OLXZPDWKRNYJJZ-RRKCRQDMSA-N	No	-0.5	251.102	0
13945	1032-65-1	C00239	HMDB0001202	C9H14N3O7P	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O	NCMVOABPESMRCP-SHYZEUOFSA-N	No	-3.4	307.057	0
439288	2-Deoxy-D-ribofuranose 5-phosphate	C00673		C5H11O7P	C1C(C(OC1O)COP(=O)(O)O)O	KKZFLSZAWCYPOC-PYHARJCCSA-N	No	-2.6	214.024	0
6857365	1668-08-2	C01115		C6H10O6	C(C(C1C(C(C(=O)O1)O)O)O)O	SXZYCXMUPBBULW-NEEWWZBLSA-N	No	-2	178.048	0
647	DMAPP	C00235	HMDB0001120	C5H12O7P2	CC(=CCOP(=O)(O)OP(=O)(O)O)C	CBIDRCWHNCKSTO-UHFFFAOYSA-N	No	-1.1	246.006	0
439579	L-Homocystine	C01817		C8H16N2O4S2	C(CSSCCC(C(=O)O)N)C(C(=O)O)N	ZTVZLYBCZNMWCF-WDSKDSINSA-N	No	-5.6	268.055	0
439279	alpha-D-mannose 1-phosphate	C00636		C6H13O9P	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O	HXXFSFRBOHSIMQ-RWOPYEJCSA-N	No	-3.8	260.03	0
172313	D-fructose-1,6-diphosphate	C00354		C6H14O12P2	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O	RNBGYGVWRKECFJ-VRPWFDPXSA-N	No	-5.6	339.996	0
439160	Neuberg ester	C00085		C6H13O9P	C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O	BGWGXPAPYGQALX-VRPWFDPXSA-N	No	-3.9	260.03	0
440997	D-glucosamine 6-phosphate	C00352		C6H14NO8P	C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O	XHMJOUIAFHJHBW-IVMDWMLBSA-N	No	-6.8	259.046	0
441484	alpha-L-Sorbopyranose	C08356		C6H12O6	C1C(C(C(C(O1)(CO)O)O)O)O	LKDRXBCSQODPBY-BGPJRJDNSA-N	No	-2.8	180.063	0
440658	melibiose	C05402		C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-ABXHMFFYSA-N	No	-4.7	342.116	0
440996	N-Acetyl-D-glucosamine 6-phosphate	C00357	HMDB0001062	C8H16NO9P	CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O	BRGMHAYQAZFZDJ-RTRLPJTCSA-N	No	-4.2	301.056	0
121992	nicotinate ribonucleotide	C01185	HMDB0059646	C11H15NO9P+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O	JOUIQRNQJGXQDC-ZYUZMQFOSA-O	No	-2.7	336.048	1
92042745	TAURODEOXYCHOLIC ACID	C05463		C26H45NO6S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	AWDRATDZQPNJFN-JCAYPLLTSA-N	No	3.6	499.297	0
10685	Tryptophol	C00955	HMDB0003447	C10H11NO	C1=CC=C2C(=C1)C(=CN2)CCO	MBBOMCVGYCRMEA-UHFFFAOYSA-N	No	1.8	161.084	0
817923	phenyl-Alanine			C9H11NO2	CC(C(=O)O)NC1=CC=CC=C1	XWKAVQKJQBISOL-ZETCQYMHSA-N	No	1.9	165.079	0
6473774	7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid			C20H36O5	CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O	DZUXGQBLFALXCR-BMPPNWMBSA-N	No	3.5	356.256	0
5320	sulfacetamide	D05947	HMDB0014772	C8H10N2O3S	CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N	SKIVFJLNDNKQPD-UHFFFAOYSA-N	No	-1	214.041	0
6419709	2-ketohexanoate			C6H9O3-	CCCCC(=O)C(=O)[O-]	XNIHZNNZJHYHLC-UHFFFAOYSA-M	No	1.7	129.055	-1
179	acetoin	C00466	HMDB0003243	C4H8O2	CC(C(=O)C)O	ROWKJAVDOGWPAT-UHFFFAOYSA-N	No	-0.3	88.052	0
5312	4,6-DIOXOHEPTANOIC ACID		HMDB0000635	C7H10O4	CC(=O)CC(=O)CCC(=O)O	WYEPBHZLDUPIOD-UHFFFAOYSA-N	No	-0.8	158.058	0
6329	METHYLAMINE	C00218	HMDB0000164	CH5N	CN	BAVYZALUXZFZLV-UHFFFAOYSA-N	No	-0.7	31.042	0
937	nicotinate			C6H4NO2-	C1=CC(=CN=C1)C(=O)[O-]	PVNIIMVLHYAWGP-UHFFFAOYSA-M	No	0.9	122.024	-1
44568160	Corynoxeine			C22H26N2O4	COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC	MUVGVMUWMAGNSY-KAXDATADSA-N	No	2.1	382.189	0
3037448	Isocorynoxeine			C22H26N2O4	COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC	MUVGVMUWMAGNSY-VKCGGMIFSA-N	No	2.1	382.189	0
3037048	Isorhynchophylline	C16980		C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-VKCGGMIFSA-N	No	2.3	384.205	0
46891780	L-alpha-Phosphatidylethanolamine (Soy)			C39H74NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCC=CCCCCC	HBZNVZIRJWODIB-NHCUFCNUSA-N	No	11.9	715.515	0
46891779	383907-18-4			C41H80NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCCC	JQKOHRZNEOQNJE-DJEJVYNPSA-N	No	13.7	745.562	0
46891781	383907-31-1			C43H78NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	ANRKEHNWXKCXDB-BHFWLYLHSA-N	No	12.7	767.547	0
71296233	1-16:0-2-18:2-phosphatidylinositol			C43H78O13P-	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	BSNJSZUDOMPYIR-FJESRZELSA-M	No	9.6	833.518	-1
71581203	1-stearoyl-2-arachidonoyl-GPI			C47H82O13P-	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	KRTOMQDUKGRFDJ-ZWTKVEACSA-M	No	10.4	885.549	-1
164860	15-Methylhexadecanoic acid		HMDB0061709	C17H34O2	CC(C)CCCCCCCCCCCCCC(=O)O	IIUXHTGBZYEGHI-UHFFFAOYSA-N	No	6.6	270.256	0
134	Butyrobetaine	C01181	HMDB0001161	C7H16NO2+	C[N+](C)(C)CCCC(=O)O	JHPNVNIEXXLNTR-UHFFFAOYSA-O	No	0.1	146.118	1
440120	N6,N6,N6-Trimethyl-L-lysine	C03793	HMDB0001325	C9H20N2O2	C[N+](C)(C)CCCCC(C(=O)[O-])N	MXNRLFUSFKVQSK-QMMMGPOBSA-N	No	-1.6	188.152	0
439213	Glucosamine	"C00329;D04334"	HMDB0001514	C6H13NO5	C(C1C(C(C(C(O1)O)N)O)O)O	MSWZFWKMSRAUBD-IVMDWMLBSA-N	No	-2.8	179.079	0
5313348	SOPC			C44H87NO8P+	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	ATHVAWFAEPLPPQ-VRDBWYNSSA-O	No	14.8	788.617	1
52922108	CPA(18:0)			C21H41O6P	CCCCCCCCCCCCCCCCCC(=O)OCC1COP(=O)(O1)O	BAAJXXGEGGUMMX-HXUWFJFHSA-N	No	7.1	420.264	0
53393933	Glycerophospho-N-Palmitoyl Ethanolamine			C21H44NO7P	CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(CO)O	FIXMIXZULLAMCB-UHFFFAOYSA-N	No	4.3	453.286	0
24779491	2-octadecanoyl-sn-glycero-3-phosphocholine		HMDB0011128	C26H54NO7P	CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C	IQGPMZRCLCCXAG-RUZDIDTESA-N	No	6.6	523.364	0
42607496	PI(18:1(9Z)/0:0)			C27H51O12P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	UGDOFRYHDCDVHD-YLMUREAQSA-N	No	2.5	598.312	0
24779473	LPC(20:0)		HMDB0010390	C28H58NO7P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	UATOAILWGVYRQS-HHHXNRCGSA-N	No	7.7	551.395	0
52922294	PC(14:1(9Z)/22:2(13Z,16Z))		HMDB0007921	C44H82NO8P	CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C	LMYYUVAVNWPEPG-GXAHKNHCSA-N	No	13.1	783.578	0
9547094	PS(18:1(9Z)/18:0)		HMDB0012389	C42H80NO10P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N	VYDABBXFPODZIE-IAJQVIMPSA-N	No	11.1	789.552	0
52923968	PC(P-18:0/22:0)			C48H96NO7P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	ODWWPXNLOCQPJK-LNJOXPBWSA-N	No	18.3	829.692	0
53477833	Arachidyl carnitine		HMDB0006460	C27H53NO4	CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	SVJLJQBGUITFLI-UHFFFAOYSA-N	No	9.9	455.397	0
135398752	Oxypurinol	"C07599;D02365"	HMDB0000786	C5H4N4O2	C1=NNC2=C1C(=O)NC(=O)N2	HXNFUBHNUDHIGC-UHFFFAOYSA-N	No	-0.9	152.033	0
47866	CYROMAZINE	"C14147;D07767"	HMDB0029862	C6H10N6	C1CC1NC2=NC(=NC(=N2)N)N	LVQDKIWDGQRHTE-UHFFFAOYSA-N	No	-0.2	166.097	0
65124	3-Nitro-L-tyrosine		HMDB0001904	C9H10N2O5	C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O	FBTSQILOGYXGMD-LURJTMIESA-N	No	-2	226.059	0
53478060	Diacylglycerol(18:1n7/16:0)		HMDB0007185	C37H70O5	CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCC	GSEVZLBSIOIEFK-NMYQGLQJSA-N	No	14.2	594.522	0
446961	1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE			C44H81NO8P+	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	FVXDQWZBHIXIEJ-LNDKUQBDSA-O	No	12.5	782.57	1
72519	nonactin	C11186		C40H64O12	CC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)C)C)C)C	RMIXHJPMNBXMBU-QIIXEHPYSA-N	No	6.6	736.44	0
5280937	prostaglandin E3	C06439	HMDB0002664	C20H30O5	CCC=CCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	CBOMORHDRONZRN-QLOYDKTKSA-N	No	2.3	350.209	0
24352	Propionylpromazine			C20H24N2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C	ZQTVCQIJTREKSP-UHFFFAOYSA-N	No	4.7	340.161	0
11695008	Piperidine, 1-(4,4-diphenylbutyl)-			C21H27N	C1CCN(CC1)CCCC(C2=CC=CC=C2)C3=CC=CC=C3	AUEKAKHRRYWONI-UHFFFAOYSA-N	No	5.2	293.214	0
9548601	5-oxovalerate			C5H7O3-	C(CC=O)CC(=O)[O-]	VBKPPDYGFUZOAJ-UHFFFAOYSA-M	No	0.2	115.04	-1
10226	Flavianic acid			C10H6N2O8S	C1=CC2=C(C=C1S(=O)(=O)O)C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])O	FCQJEPASRCXVCB-UHFFFAOYSA-N	No	1.8	313.984	0
3382167	3-amino-5,7-dimethyladamantan-1-ol		HMDB0060738	C12H21NO	CC12CC3(CC(C1)(CC(C2)(C3)O)N)C	HSRBAOBUCHCHTQ-UHFFFAOYSA-N	No	1.3	195.162	0
9570398	A 201			C13H14N4OS	C1=CC=C2C(=C1)C=NC(=C2CCO)C=NNC(=S)N	HNBOCTKSSCVMAN-LZYBPNLTSA-N	No	1.3	274.089	0
33286	7398-69-8			C8H16ClN	C[N+](C)(CC=C)CC=C.[Cl-]	GQOKIYDTHHZSCJ-UHFFFAOYSA-M	Yes	NA	161.097	0
23620076	SCHEMBL3341848			C3H8N2O2	C(CO)NCN=O	ASCGQZNPMIPBLG-UHFFFAOYSA-N	No	-1.4	104.059	0
102269312	p-Nitrophenyl maltoheptaoside			C48H75NO38	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	FSRMLWKBCQFLJA-YSRVSPIPSA-N	No	-13.3	1273.397	0
6243	Chlorisondamine chloride			C14H20Cl6N2	C[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)CC[N+](C)(C)C.[Cl-].[Cl-]	DXXUGBPKQDTBQW-UHFFFAOYSA-L	Yes	NA	427.973	0
6452507	Trigastril			CH5AlCaMgO8	C(=O)([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg+2].[Al+3].[Ca+2]	DNTNJICBAIFMQT-UHFFFAOYSA-G	Yes	NA	235.928	0
163711	Nbg-dtc			C14H21NNaO5S2+	C1=CC=C(C=C1)CN(CC(C(C(C(CO)O)O)O)O)C(=S)S.[Na+]	BKOVQKBWCURYNR-VXERAZRLSA-N	Yes	NA	370.076	1
2856734	GNF-PF-5152			C23H29NO3	C1CCN(CC1)CC(COC2=CC=CC=C2C(=O)CCC3=CC=CC=C3)O	DMYOHQBLOZMDLP-UHFFFAOYSA-N	No	3.7	367.215	0
4436570	141642-82-2			C14H23NO5	CCOC(=O)C1CCN(CCC1=O)C(=O)OC(C)(C)C	FGOJCPKOOGIRPA-UHFFFAOYSA-N	No	1.4	285.158	0
134652	2-(Methylthio)imidazole			C4H6N2S	CSC1=NC=CN1	SVOCLWUDDWXHFW-UHFFFAOYSA-N	No	0.9	114.025	0
78972	Perfluorophenanthrene			C14F24	C12(C3(C(C(C(C1(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(C(C(C(C3(F)F)(F)F)(F)F)(F)F)F)F)F	QKENRHXGDUPTEM-UHFFFAOYSA-N	No	7.2	623.962	0
23666711	CEFMETAZOLE SODIUM	"C08104;D00911"		C15H16N7NaO5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-].[Na+]	BITQGIOJQWZUPL-PBCQUBLHSA-M	Yes	NA	493.027	0
6201	2-Naphthaldehyde	C14099	HMDB0060349	C11H8O	C1=CC=C2C=C(C=CC2=C1)C=O	PJKVFARRVXDXAD-UHFFFAOYSA-N	No	3	156.058	0
6195	1-Naphthaldehyde	C14090	HMDB0060325	C11H8O	C1=CC=C2C(=C1)C=CC=C2C=O	SQAINHDHICKHLX-UHFFFAOYSA-N	No	3.1	156.058	0
900419	4-Methoxy-1-naphthalenemethanol			C12H12O2	COC1=CC=C(C2=CC=CC=C21)CO	VBXSDYNXURBEQH-UHFFFAOYSA-N	No	2.3	188.084	0
10012701	(6-methoxynaphthalen-2-yl)methanol			C12H12O2	COC1=CC2=C(C=C1)C=C(C=C2)CO	YKZCYRHZTSJCAO-UHFFFAOYSA-N	No	2.3	188.084	0
169118	23979-41-1			C14H14O3	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	CMWTZPSULFXXJA-SECBINFHSA-N	No	3.3	230.094	0
88322	19970-80-0			C11H24N2O2	C1CN(CCN(C1)CCCO)CCCO	WYKDLBVWXHCAJC-UHFFFAOYSA-N	No	-0.2	216.184	0
107676	Eudragit E			C21H37NO6	CCCCOC(=O)C(=C)C.CC(=C)C(=O)OC.CC(=C)C(=O)OCCN(C)C	NEDGUIRITORSKL-UHFFFAOYSA-N	Yes	NA	399.262	0
68784	Traxanox			C13H6ClN5O2	C1=CC2=C(N=C1)OC3=C(C=C(C=C3C2=O)C4=NNN=N4)Cl	MLCGWPUVZKTVLO-UHFFFAOYSA-N	No	2.1	299.021	0
23663399	Traxanox sodium			C13H15ClN5NaO7	C1=CC2=C(N=C1)OC3=C(C=C(C=C3C2=O)C4=NN=N[N-]4)Cl.O.O.O.O.O.[Na+]	BHKKAWRHYGHCDN-UHFFFAOYSA-N	Yes	NA	411.056	0
76396	Iodoacetone			C3H5IO	CC(=O)CI	WEFSXBPMNKAUDL-UHFFFAOYSA-N	No	0.6	183.939	0
14510	4-Aminothiophenol			C6H7NS	C1=CC(=CC=C1N)S	WCDSVWRUXWCYFN-UHFFFAOYSA-N	No	1.3	125.03	0
123991	dehydroalanine	C02218	HMDB0003609	C3H5NO2	C=C(C(=O)O)N	UQBOJOOOTLPNST-UHFFFAOYSA-N	No	-0.1	87.032	0
2723770	Cyclohexylamine hydrochloride			C6H14ClN	C1CCC(CC1)N.Cl	ZJUGSKJHHWASAF-UHFFFAOYSA-N	Yes	NA	135.081	0
204938	PB 51			C14H18N2O4S	CCC1(CC(=O)N(C1=O)C2=C(C=C(C=C2)S(=O)(=O)N)C)C	VBZUYPAXZOGEFE-UHFFFAOYSA-N	No	0.9	310.099	0
3085247	62580-79-4			C7H10ClN3O4	C1=C(N(C(=N1)CO)CC(CCl)O)[N+](=O)[O-]	HQPDFZLULOWRMP-UHFFFAOYSA-N	No	-0.7	235.036	0
124578	Dibr-paesa			C16H18Br2N4O3S	CCCC1=C(C=CC(=C1)N=NC2=C(C=C(C=N2)Br)Br)N(CC)S(=O)(=O)O	SIYIADYEIGPKIP-UHFFFAOYSA-N	No	4.7	505.945	0
67393	E2-Tmsehf			C25H31F7O3Si	CC12CCC3C(C1CCC2OC(=O)C(C(C(F)(F)F)(F)F)(F)F)CCC4=C3C=CC(=C4)O[Si](C)(C)C	SKCZEAZINGMGHC-KOVVAJLHSA-N	No	NA	540.193	0
6918071	ES-6864			C42H58N6O7S	C1CCC(CC1)CC(C(CC(=O)NCCN2CCOCC2)O)NC(=O)C(CC3=CSC=N3)NC(=O)C(CC4=CC=CC5=CC=CC=C54)CC(=O)N6CCOCC6	UACWUNAXAAUHDZ-MVPOBJIPSA-N	No	3.6	790.409	0
5385498	SORBITAN OLEATE		HMDB0029886	C24H44O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	NWGKJDSIEKMTRX-MDZDMXLPSA-N	No	6	428.314	0
121847	Ips-339			C20H25ClN2O2	CC(C)(C)NCC(CON=C1C2=CC=CC=C2C3=CC=CC=C31)O.Cl	XGTCGZUATXJKQL-UHFFFAOYSA-N	Yes	NA	360.16	0
14434	Flurazepam dihydrochloride	D00695		C21H25Cl3FN3O	CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl.Cl	ZIIJJOPLRSCQNX-UHFFFAOYSA-N	Yes	NA	459.105	0
5313986	(4r,7r,18e)-4,7-Dihydroxy-N,N,N-Trimethyl-10-Oxo-3,5,9-Trioxa-4-Phosphaheptacos-18-En-1-Aminium 4-Oxide			C26H53NO7P+	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	YAMUFBLWGFFICM-ZOGNMOHXSA-O	No	5.8	522.356	1
30623	Razoxane	D08471		C11H16N4O4	CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2	BMKDZUISNHGIBY-UHFFFAOYSA-N	No	-1.4	268.117	0
5487341	Sdz-210-096			C27H31NO2	C1CC1CN2CCC34CC(=O)CCC3(C2CC5=C4C=C(C=C5)O)CC6=CC=CC=C6	NLUNUQJHWWKYNI-FKDZAPPDSA-N	No	4.5	401.235	0
125600	Procainamide 4-hydroxylamine			C13H21N3O2	CCN(CC)CCNC(=O)C1=CC=C(C=C1)NO	JBFULHOJGOVPTK-UHFFFAOYSA-N	No	1.1	251.163	0
66368	Alprenolol hydrochloride	D01182		C15H24ClNO2	CC(C)NCC(COC1=CC=CC=C1CC=C)O.Cl	RRCPAXJDDNWJBI-UHFFFAOYSA-N	Yes	NA	285.15	0
91643	9-Hydroxyellipticine			C17H14N2O	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=C(N2)C=CC(=C4)O	QZTWUDDGLIDXSE-UHFFFAOYSA-N	No	4.4	262.111	0
6308454	Isoquinolinium, 2,2'-((1,8-dioxo-4-octene-1,8-diyl)bis(oxy-3,1-propanediyl))bis(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-((3,4,5-trimethoxyphenyl)methyl)-			C58H80N2O14+2	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C	ILVYCEVXHALBSC-BUHFOSPRSA-N	No	8.7	1028.561	2
54681982	Quatrex			C22H25ClN2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl	YCIHPQHVWDULOY-PNYJHNNPSA-N	Yes	NA	480.13	0
3483	Mannuronolactone			C6H8O6	C1(C2C(C(C(=O)O2)O)OC1O)O	OGLCQHRZUSEXNB-UHFFFAOYSA-N	No	-2.1	176.032	0
129695215	carbazole-borate			C12H6BNO3	B12OC3=C(O1)C(=C4C(=C3)C5=CC=CC=C5N4)O2	YMYJITGDTMIVPE-UHFFFAOYSA-N	No	NA	223.044	0
6436146	Cinodine			C37H60ClN13O13	CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC(=O)NCCCNCCCCN)N=C(N)N)O)NC(=O)NC3C(C(C(CO3)OC4C(C5C(CO4)OC(=O)N5)NC(=O)N)O)NC(=O)N.Cl	ZSPJOQBEUKQIIA-KWUZUVEWSA-N	Yes	NA	929.412	0
7972	4-Methylmorpholine			C5H11NO	CN1CCOCC1	SJRJJKPEHAURKC-UHFFFAOYSA-N	No	-0.3	101.084	0
13681	2-Chloro-4,6-dinitrophenol			C6H3ClN2O5	C1=C(C=C(C(=C1[N+](=O)[O-])O)Cl)[N+](=O)[O-]	PCBCIXWBAPIVDV-UHFFFAOYSA-N	No	1.7	217.973	0
173254	74173-31-2			C48H75NO38	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	FSRMLWKBCQFLJA-HTZQGQHSSA-N	No	-13.3	1273.397	0
69147	4-Benzoylbenzoic acid			C14H10O3	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O	IFQUPKAISSPFTE-UHFFFAOYSA-N	No	3	226.063	0
7004942	H-D-Ser(tBu)-OH			C7H15NO3	CC(C)(C)OCC(C(=O)O)N	DDCPKNYKNWXULB-RXMQYKEDSA-N	No	-2.5	161.105	0
3134	6-dimethylaminopurine		HMDB0000473	C7H9N5	CN(C)C1=NC=NC2=C1NC=N2	BVIAOQMSVZHOJM-UHFFFAOYSA-N	No	0.7	163.086	0
91635	41411-61-4			C12H4Cl6	C1=CC=C(C(=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl	RUEIBQJFGMERJD-UHFFFAOYSA-N	No	7	359.841	0
7615	102-60-3	D03948		C14H32N2O4	CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O	NSOXQYCFHDMMGV-UHFFFAOYSA-N	No	-0.7	292.236	0
135086	Metipamide	D08208		C14H14ClN3O3S	CN(C1=CC=CC=C1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N	QWNNFYQUBPILCG-UHFFFAOYSA-N	No	2.4	339.044	0
107275	Octahydro-1H-indole			C8H15N	C1CCC2C(C1)CCN2	PDELQDSYLBLPQO-UHFFFAOYSA-N	No	1.6	125.12	0
8038	ISOBUTYL ACETATE		HMDB0031246	C6H12O2	CC(C)COC(=O)C	GJRQTCIYDGXPES-UHFFFAOYSA-N	No	1.8	116.084	0
11592	2,5-DIMETHYLHEXANE			C8H18	CC(C)CCC(C)C	UWNADWZGEHDQAB-UHFFFAOYSA-N	No	4	114.141	0
4369021	23827-93-2			C8H14N2O4	C1CC(N(C1)C(=O)C(CO)N)C(=O)O	WBAXJMCUFIXCNI-WDSKDSINSA-N	No	-3.8	202.095	0
155219	J-508			C13H14ClN	CN(CC#C)C1C=CC2=CC=CC=C12.Cl	FRQVXISFFXLBEQ-UHFFFAOYSA-N	Yes	NA	219.081	0
3122	2-Amino-7-phosphonoheptanoic acid			C7H16NO5P	C(CCC(C(=O)O)N)CCP(=O)(O)O	MYDMWESTDPJANS-UHFFFAOYSA-N	No	-3.6	225.077	0
5489429	Methotrexate-alpha-alanine			C23H27N9O6	CC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N	IYWOCQLKOJVCQN-NHYWBVRUSA-N	No	-2.1	525.208	0
131128	Methotrexate-alpha-arginine			C26H34N12O6	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O	JXNOYJVKQNZUFW-SJORKVTESA-N	No	-3.3	610.272	0
20843308	7-dehydroporiferasterol			C29H46O	CCC(C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(C)C	OQMZNAMGEHIHNN-ZIJHXTSPSA-N	No	8	410.355	0
38852	METHYLDOPA SESQUIHYDRATE	D00405		C20H32N2O11	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O	YKFCISHFRZHKHY-NGQGLHOPSA-N	Yes	NA	476.201	0
122166	5-Thca		HMDB0002163	C28H48O5	CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4(C3(CCC(C4)O)C)C(=O)O)O)O)C	JIFNDZCDNLFAKC-YAODFNMUSA-N	No	5.8	464.35	0
23672332	22767-50-6			C7H15NaO3S	CCCCCCCS(=O)(=O)[O-].[Na+]	REFMEZARFCPESH-UHFFFAOYSA-M	Yes	NA	202.064	0
4343069	Heptane-1-sulfonate			C7H15O3S-	CCCCCCCS(=O)(=O)[O-]	AKRQHOWXVSDJEF-UHFFFAOYSA-M	No	1.9	179.074	-1
8584	BENZTROPINE MESYLATE	D00778		C22H29NO4S	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.CS(=O)(=O)O	CPFJLLXFNPCTDW-STYNFMPRSA-N	Yes	NA	403.182	0
11529527	Azathioprine sodium			C9H6N7NaO2S	CN1C=NC(=C1SC2=NC=NC3=C2N=C[N-]3)[N+](=O)[O-].[Na+]	WISNYKIQFMKSDQ-UHFFFAOYSA-N	Yes	NA	299.02	0
18358	3-(Chloromethyl)pyridine			C6H6ClN	C1=CC(=CN=C1)CCl	CNQCWYFDIQSALX-UHFFFAOYSA-N	No	1.3	127.019	0
119528	MX-1			C23H30O7	CC1CCC2C(C(C(CC2(C13CC4=C(C=C(C(=C4O3)C(=O)O)C=O)O)C)O)O)(C)C	XGUFMAUYGBDFJS-UHFFFAOYSA-N	No	2.9	418.199	0
5281073	Methysergide maleate	D00681		C25H31N3O6	CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C.C(=CC(=O)O)C(=O)O	LWYXFDXUMVEZKS-ZVFOLQIPSA-N	Yes	NA	469.221	0
123798	Chlorophyllin A			C34H34MgN4O6	[H+].[H+].[H+].CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Mg+2]	UVOXKYYHMDAWNK-UHFFFAOYSA-L	Yes	NA	618.233	0
5460364	alpha-ketovalerate			C5H7O3-	CCCC(=O)C(=O)[O-]	KDVFRMMRZOCFLS-UHFFFAOYSA-M	No	1.1	115.04	-1
6451814	4200-48-0		HMDB0004988	C6H8N2O2	CN1C=NC=C1CC(=O)O	UJCGYTCAMOHYCG-UHFFFAOYSA-N	No	-0.5	140.059	0
606205	N-Acetylamoxapine			C19H18ClN3O2	CC(=O)N1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	DJLYJAUDFYYWCM-UHFFFAOYSA-N	No	2.5	355.109	0
7865	METHYL FORMATE			C2H4O2	COC=O	TZIHFWKZFHZASV-UHFFFAOYSA-N	No	0	60.021	0
20812	6-CHLOROPICOLINIC ACID			C6H4ClNO2	C1=CC(=NC(=C1)Cl)C(=O)O	ZLKMOIHCHCMSFW-UHFFFAOYSA-N	No	1.7	156.993	0
44463	CIRAMADOL	D03523		C15H23NO2	CN(C)C(C1CCCCC1O)C2=CC(=CC=C2)O	UVTLONZTPXCUPU-ZNMIVQPWSA-N	No	2.5	249.173	0
68711	Pirozadil			C27H29NO10	COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=NC(=CC=C2)COC(=O)C3=CC(=C(C(=C3)OC)OC)OC	DIIBXMIIOQXTHW-UHFFFAOYSA-N	No	3.4	527.179	0
39756	Cholest-8(14)-en-3-ol-15-one			C27H44O2	CC(C)CCCC(C)C1CC(=O)C2=C3CCC4CC(CCC4(C3CCC12C)C)O	LINVVMHRTUSXHL-NDNSGUFDSA-N	No	7.1	400.334	0
6438402	19-Hydroxy-PGE1			C20H34O6	CC(CCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O)O	QVVXWHIDRKRPMO-LXCOYWBSSA-N	No	1.7	370.236	0
6443897	Mtp 1307			C24H33N5O9S	CN1CCN(CC1)C2=NC3=C(C(=N2)N4CCCC4)OC(CC3)S.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	WNGIFSTZPNXHIW-LVEZLNDCSA-N	Yes	NA	567.2	0
73559	1,2-Cyclohexanedicarboximide			C8H11NO2	C1CCC2C(C1)C(=O)NC2=O	WLDMPODMCFGWAA-UHFFFAOYSA-N	No	0.6	153.079	0
60936	TILUDRONATE DISODIUM	D02285		C7H7ClNa2O6P2S	C1=CC(=CC=C1SC(P(=O)(O)[O-])P(=O)(O)[O-])Cl.[Na+].[Na+]	SKUHWSDHMJMHIW-UHFFFAOYSA-L	Yes	NA	361.892	0
24519	Zinc Phosphate			O8P2Zn3	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Zn+2].[Zn+2].[Zn+2]	LRXTYHSAJDENHV-UHFFFAOYSA-H	Yes	NA	383.691	0
197159	Zinc polyacrylate			C3H3O2Zn+	C=CC(=O)[O-].[Zn+2]	AZPHAYYLKCNMKT-UHFFFAOYSA-M	Yes	NA	134.942	1
6440459	Xamoterol hemifumarate	D06329		C36H54N6O14	C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C(=CC(=O)O)C(=O)O	QEDVGROSOZBGOZ-WXXKFALUSA-N	Yes	NA	794.37	0
129715605	benzimidazole difumarate			C15H6N2O8	C1=CC2=C(C3=C1N4C(=N3)OC(=O)C=CC(=O)O4)OC(=O)C=CC(=O)O2	JZXPPECMLTWBOL-UHFFFAOYSA-N	No	1.2	342.012	0
129226	Org 7617			C38H63BrN2O4	CCCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-]	ZJTBGJDGVYKEHQ-NKRSKPSUSA-M	Yes	NA	690.397	0
133620	CHEMBL767			C15H23NO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)O)O	ILSCWPMGTDPATI-UHFFFAOYSA-N	No	-0.8	281.163	0
6434870	gemeprost			C23H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O	KYBOHGVERHWSSV-VENBMSGHSA-N	No	4.2	394.272	0
100184	Cyanomorpholinoadriamycin			C32H34N2O12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N6CCOCC6C#N)O	YIMDLWDNDGKDTJ-UHFFFAOYSA-N	No	2	638.211	0
34210	4-Acetamidofluorene			C15H13NO	CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2	PHPWISAFHNEMSR-UHFFFAOYSA-N	No	2.7	223.1	0
10316032	SD-208			C17H10ClFN6	C1=CC(=C(C=C1Cl)C2=NC3=NC=CN=C3C(=N2)NC4=CC=NC=C4)F	BERLXWPRSBJFHO-UHFFFAOYSA-N	No	3	352.064	0
108173	Tocainide hydrochloride	D02088		C11H17ClN2O	CC1=C(C(=CC=C1)C)NC(=O)C(C)N.Cl	AMZACPWEJDQXGW-UHFFFAOYSA-N	Yes	NA	228.103	0
40480	2,2',3,3',4,5,6,6'-OCTACHLOROBIPHENYL			C12H2Cl8	C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl	HHXNVASVVVNNDG-UHFFFAOYSA-N	No	8.4	429.761	0
155574	70802-40-3			C34H68O10	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCO	MOKBFXZQXUZAMV-UHFFFAOYSA-N	No	6.8	636.481	0
6438393	24,25-dihydroxyvitamin D2			C28H44O3	CC(C=CC(C)(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	BPEQZNMKGFTMQE-BJWACDMPSA-N	No	4.8	428.329	0
34869	Survector			C22H28ClNO2	C1CC2=CC=CC=C2C(C3=CC=CC=C31)[NH2+]CCCCCCC(=O)O.[Cl-]	VDPUXONTAVMIKZ-UHFFFAOYSA-N	Yes	NA	373.181	0
555527	QLPZEDHKVHQPAD-UHFFFAOYSA-N			C5H10F3NOSi	C[Si](C)(C)NC(=O)C(F)(F)F	QLPZEDHKVHQPAD-UHFFFAOYSA-N	No	NA	185.048	0
135018	ETHYLKETOCYCLAZOCINE			C19H25NO2	CCC12CCN(C(C1C)C(=O)C3=C2C=C(C=C3)O)CC4CC4	SEJUQQOPVAUETF-QHLBDZCJSA-N	No	4	299.189	0
16219608	(-)-N-Methylphysostigmine			C16H23N3O2	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)N(C)C)C)C	IUHMWLMDASQDJQ-ZBFHGGJFSA-N	No	0.9	289.179	0
61363	UNII-M1ZRX790SI			C47H48N3NaO7S2	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3C)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C.[Na+]	RWVGQQGBQSJDQV-UHFFFAOYSA-M	Yes	NA	853.283	0
16205228	CHR 4			C16H34N2O2	CCCCCCNCCN(CCCCCC)C(=O)OC	LOTBYPQQWICYBB-UHFFFAOYSA-N	No	4.4	286.262	0
92834	19-Norandrostenedione	C14500		C18H24O2	CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34	JRIZOGLBRPZBLQ-QXUSFIETSA-N	No	2.5	272.178	0
5313850	AC1NSQ0P			C11H25NO7P+	CC(=O)OC(COC)COP(=O)(O)OCC[N+](C)(C)C	PHIZERZKVIUDPM-LLVKDONJSA-O	No	-1.2	314.137	1
2154	aminopterin		HMDB0001833	C19H20N8O5	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N	TVZGACDUOSZQKY-UHFFFAOYSA-N	No	-2	440.156	0
6438804	76079-03-3			C16H23N3O5	CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C=CC1=CC=CO1	BZUABSYGNBFITP-DDOQPMFUSA-N	No	-2	337.164	0
5284527	O-Formylcefamandole			C19H18N6O6S2	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)O	RRJHESVQVSRQEX-SUYBPPKGSA-N	No	-0.3	490.073	0
73351	PAMIDRONATE DISODIUM			C3H9NNa2O7P2	C(CN)C(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]	CEYUIFJWVHOCPP-UHFFFAOYSA-L	Yes	NA	278.965	0
92087	4R,6R-DORZOLAMIDE			C10H16N2O4S3	CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C	IAVUPMFITXYVAF-HTRCEHHLSA-N	No	0.4	324.027	0
16224	N,N-Dimethyloctylamine			C10H23N	CCCCCCCCN(C)C	UQKAOOAFEFCDGT-UHFFFAOYSA-N	No	4.2	157.183	0
133436	AC 119			C18H23N5O2	CCNCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3	DWVLBZMSEOBQDH-UHFFFAOYSA-N	No	1.4	341.185	0
71750747	Minoxidil Glucuronide			C15H23N5O7	C1CCN(CC1)C2=NC(=N)N(C(=C2)N)OC3C(C(C(C(O3)C(=O)O)O)O)O	WJHSTCUDHNONOO-HNRZYHPDSA-N	No	-1.9	385.16	0
53024	CEFOTETAN DISODIUM	"C14007;D02228"		C17H15N7Na2O8S4	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-].[Na+].[Na+]	ZQQALMSFFARWPK-ZTQQJVKJSA-L	Yes	NA	618.966	0
9809	4-CHLORO-3,5-DINITROBENZOTRIFLUORIDE			C7H2ClF3N2O4	C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(F)(F)F	HFHAVERNVFNSHL-UHFFFAOYSA-N	No	2.5	269.966	0
10800	2-Methyl-4,6-dinitrophenol	C18653		C7H6N2O5	CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]	ZXVONLUNISGICL-UHFFFAOYSA-N	No	2.1	198.028	0
193782	PLIDN			C12H14O7	C1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O	WVHAUDNUGBNUDZ-DSPMHBFJSA-N	No	0	270.074	0
424155	Copper glycinate			C4H8CuN2O4	C(C(=O)O)[NH-].C(C(=O)O)[NH-].[Cu+2]	PCWPJANDNWWUAA-UHFFFAOYSA-N	Yes	NA	210.978	0
46174103	Phenylbutazone sodium	D08364		C19H19N2NaO2	CCCC[C-]1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3.[Na+]	VYOUHDLOIRJOSW-UHFFFAOYSA-N	Yes	NA	330.134	0
35330	Bitolterol	"C06853;D07534"		C28H31NO5	CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C	FZGVEKPRDOIXJY-UHFFFAOYSA-N	No	5.2	461.22	0
137348	Pyroglutamylbenzylamide			C12H14N2O2	C1CC(=O)NC1C(=O)NCC2=CC=CC=C2	MDCKMKIRZIXFCH-JTQLQIEISA-N	No	0.5	218.106	0
115193	Isofloxythepin			C23H29FN2OS	CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F	XDBMBHVYXPBOPL-UHFFFAOYSA-N	No	4.2	400.198	0
69368048	octahydrobenzo[g]quinoline			C13H17N	C1CC2CC3CC=CC=C3C=C2NC1	QJMIKHWBGQHYPT-UHFFFAOYSA-N	No	2.7	187.136	0
5367460	Ethyl linolenate			C20H34O2	CCC=CCC=CCC=CCCCCCCCC(=O)OCC	JYYFMIOPGOFNPK-AGRJPVHOSA-N	No	6.6	306.256	0
6443959	Iloprost phenacyl ester		HMDB0015220	C30H38O5	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)OCC(=O)C3=CC=CC=C3)C2)O)O	CZUMMMDKQYRZDP-JCAXBLPDSA-N	No	4.5	478.272	0
125628	66556-73-8			C44H59N5O8	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C	NGNZQSPFQJCBJQ-DWCHZDDLSA-N	No	6.6	785.436	0
5356785	cis-Stilbene			C14H12	C1=CC=C(C=C1)C=CC2=CC=CC=C2	PJANXHGTPQOBST-QXMHVHEDSA-N	No	4.8	180.094	0
98511	cis-Stilbene oxide	C16014	HMDB0059631	C14H12O	C1=CC=C(C=C1)C2C(O2)C3=CC=CC=C3	ARCJQKUWGAZPFX-OKILXGFUSA-N	No	2.9	196.089	0
133814	TO-115			C16H14ClNO4	CC1=C(C(=C(C=C1)C)NC2=C(C=CC(=C2)Cl)C(=O)O)C(=O)O	WCQWHIQTMOQESA-UHFFFAOYSA-N	No	4.4	319.061	0
53477860	lacto-n-triaose		HMDB0006592	C20H35NO16	CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)O)O	RJTOFDPWCJDYFZ-SPVZFZGWSA-N	No	-6.6	545.196	0
641115	Antiepilepsirine	D04503		C15H17NO3	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	BLPUOQGPBJPXRL-FNORWQNLSA-N	No	2.8	259.121	0
5318591	Isoliquiritin	C16978		C21H22O9	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O	YNWXJFQOCHMPCK-LXGDFETPSA-N	No	1.7	418.126	0
69568	L-Lysine hydrochloride	D02279		C6H15ClN2O2	C(CCN)CC(C(=O)O)N.Cl	BVHLGVCQOALMSV-JEDNCBNOSA-N	Yes	NA	182.082	0
1631814	7-Propoxy-chromen-2-one			C12H12O3	CCCOC1=CC2=C(C=C1)C=CC(=O)O2	FCCCOTWGEKNZMI-UHFFFAOYSA-N	No	2.8	204.079	0
23421888	67253-71-8			C7H8O2PS-	COP(=S)(C1=CC=CC=C1)[O-]	KFISZMLSFAUKCR-UHFFFAOYSA-M	No	2.1	186.998	-1
2728	chlorpropham	C14506		C10H12ClNO2	CC(C)OC(=O)NC1=CC(=CC=C1)Cl	CWJSHJJYOPWUGX-UHFFFAOYSA-N	No	3.5	213.056	0
23675763	INDOMETHACIN SODIUM			C19H15ClNNaO4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)[O-].[Na+]	JMHRGKDWGWORNU-UHFFFAOYSA-M	Yes	NA	379.059	0
23674731	Indomethacin sodium trihydrate	D02110		C19H21ClNNaO7	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)[O-].O.O.O.[Na+]	UHYAQBLOGVNWNT-UHFFFAOYSA-M	Yes	NA	433.09	0
445997	(2S)-pyrrolidine-2-carbaldehyde			C5H9NO	C1CC(NC1)C=O	JIDDDPVQQUHACU-YFKPBYRVSA-N	No	-0.2	99.068	0
54949	TRIMETREXATE GLUCURONATE	D06239		C25H33N5O10	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C(=O)C(C(C(C(C(=O)O)O)O)O)O	ZCJXQWYMBJYJNB-LRDBBFHQSA-N	Yes	NA	563.223	0
70506101	prednisolone butyrate			C25H34O7	CCCC(=O)OC1=CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3O)C)(C(=O)CO)O)C	JPFAJILMLKRJFU-SZWWLNHHSA-N	No	1.9	446.23	0
87187299	"C;Tetraethyleneglycolmonooctylether"			C10H20O4	CCCCCCCCOOOOC=C	YFXQXOLQQVJUHI-UHFFFAOYSA-N	No	4.4	204.136	0
12961636	Rose Bengal AT			C20H4Cl2I4Na2O5	C1=CC(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)[O-])I)I)[O-])I)Cl.[Na+].[Na+]	JMWHLOJMXZVRMC-UHFFFAOYSA-L	Yes	NA	947.541	0
345512	Acronine	"C10632;D02378"		C20H19NO3	CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C	SMPZPKRDRQOOHT-UHFFFAOYSA-N	No	3.7	321.136	0
65252	Obtusifoliol	C01943		C30H50O	CC1C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC4C(C)CCC(=C)C(C)C)C)C	MMNYKQIDRZNIKT-VSADUBDNSA-N	No	9	426.386	0
23986	Hafnium		HMDB0029201	Hf	[Hf]	VBJZVLUMGGDVMO-UHFFFAOYSA-N	No	NA	179.947	0
234	Arsenic acid	C01478	HMDB0012190	AsH3O4	O[As](=O)(O)O	DJHGAFSJWGLOIV-UHFFFAOYSA-N	No	NA	141.925	0
21722341	PHOSPHOPYRUVATE			C3H2O5P-	C(C(=O)C(=O)[O-])P(=O)=O	RRRAQRXOSDDQJI-UHFFFAOYSA-M	No	-1.1	148.964	-1
188951	3-((Aminooxy)methyl)phenol			C7H9NO2	C1=CC(=CC(=C1)O)CON	YYNLEFBYJNNGQA-UHFFFAOYSA-N	No	0.3	139.063	0
5970	DL-Carnitine hydrochloride	D03273		C7H16ClNO3	C[N+](C)(C)CC(CC(=O)O)O.[Cl-]	JXXCENBLGFBQJM-UHFFFAOYSA-N	Yes	NA	197.082	0
3050111	VIQUALINE			C20H26N2O	COC1=CC2=C(C=CN=C2C=C1)CCCC3CCNCC3C=C	XFXANHWIBFMEOY-JKSUJKDBSA-N	No	4.4	310.205	0
2112	alpha-Methylparatyrosine methylester			C11H15NO3	CC(CC1=CC=C(C=C1)O)(C(=O)OC)N	WYJJUDJUEGRXHZ-UHFFFAOYSA-N	No	1	209.105	0
81824	alpha-Methyl-p-tyrosine methyl ester hydrochloride			C22H32Cl2N2O6	CC(CC1=CC=C(C=C1)O)(C(=O)OC)N.CC(CC1=CC=C(C=C1)O)(C(=O)OC)N.Cl.Cl	LBSDGCNTBFGZKY-VPLDNDRNSA-N	Yes	NA	490.164	0
70863	Propipocaine hydrochloride			C17H26ClNO2	CCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2.Cl	SLARELGEGUUVPI-UHFFFAOYSA-N	Yes	NA	311.165	0
97479	4-Methylhippuric acid		HMDB0013292	C10H11NO3	CC1=CC=C(C=C1)C(=O)NCC(=O)O	NRSCPTLHWVWLLH-UHFFFAOYSA-N	No	1.7	193.074	0
62712	Ferrous sulfate monohydrate	D04172		FeH2O5S	O.[O-]S(=O)(=O)[O-].[Fe+2]	XBDUTCVQJHJTQZ-UHFFFAOYSA-L	Yes	NA	169.897	0
16157840	33017-11-7			C129H211N35O48	CC(C)CC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCC(=O)O)N	VOUAQYXWVJDEQY-QENPJCQMSA-N	No	-12.6	3019.518	0
2242	25548-16-7			C14H18N2O5	COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N	IAOZJIPTCAWIRG-UHFFFAOYSA-N	No	-2.7	294.122	0
21584184	ether water			C4H12O2	CCOCC.O	DQYBDCGIPTYXML-UHFFFAOYSA-N	Yes	NA	92.084	0
84203	cytochalasin a			C29H35NO5	CC1CCCC(=O)C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O	ZMAODHOXRBLOQO-WDEFJXGESA-N	No	3.3	477.252	0
129705390	fluor-methyl-histidine			C7H10FN3O2	CC1=NC=C(N1F)CC(C(=O)O)N	PXZQARMXYSYEGO-UHFFFAOYSA-N	No	-2.3	187.076	0
10865865	Brevetoxin B	C16857		C50H70O14	CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)C=O)O)C)C)(OC6(CC5)C)C	LYTCVQQGCSNFJU-FGRVLNGBSA-N	No	3.7	894.477	0
46174021	Dactimicin	C17979		C18H36N6O6	CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN=CN)OC)O)N)N)N	VFBPKQSATYZKRX-WKEGKRRDSA-N	No	-4.3	432.27	0
51565	astromicin sulfate			C17H39N5O14S2	CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN)OC)O)N)N)N.OS(=O)(=O)O.OS(=O)(=O)O	TYNZVWXDLOJTIM-GELHNPDXSA-N	Yes	NA	601.193	0
5284518	Fortimicin B	C17709		C15H32N4O5	CC(C1CCC(C(O1)OC2C(C(C(C(C2O)NC)OC)O)N)N)N	WFMQYKIRAVMXSU-LCVFDZPESA-N	No	-3.4	348.237	0
41566	Palmitoyl Ara-C			C25H43N3O6	CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O	XEFNBUBDJCJOGM-OUJCMCIWSA-N	No	6	481.315	0
3086011	Magaldrato			AlHMgO5S+2	[OH-].[O-]S(=O)(=O)[O-].[Mg+2].[Al+3]	JIFPTBLGXRKRAO-UHFFFAOYSA-K	Yes	NA	163.921	2
20997	OCHRATOXIN C			C22H22ClNO6	CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC(=C3CC(OC(=O)C3=C2O)C)Cl	BPZZWRPHVVDAPT-PXAZEXFGSA-N	No	5.4	431.114	0
686703	(R)-3-amino-3-phenylpropionic acid	C20487		C9H11NO2	C1=CC=C(C=C1)C(CC(=O)O)N	UJOYFRCOTPUKAK-MRVPVSSYSA-N	No	-1.4	165.079	0
146414	Histargin			C14H25N7O4	C1=C(NC=N1)CC(C(=O)O)NCCNC(CCCN=C(N)N)C(=O)O	LLPMPMKLOHAIMY-QWRGUYRKSA-N	No	-6.6	355.197	0
445420	latrunculin a			C22H31NO5S	CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C	DDVBPZROPPMBLW-IZGXTMSKSA-N	No	3.7	421.192	0
6436219	latrunculin B			C20H29NO5S	CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=C1)C	NSHPHXHGRHSMIK-JRIKCGFMSA-N	No	2.9	395.177	0
129715283	fructose lactate			C9H16O9	CC(C(=O)OC1C(C(C(C(O1)(CO)O)O)O)O)O	ZMDXTLMYXHWJFS-VXZGBONXSA-N	No	-3	268.079	0
119152	1,2,2-Trimethylpropyl dimethylphosphinate			C8H19O2P	CC(C(C)(C)C)OP(=O)(C)C	YETUOGDVNMBLAI-UHFFFAOYSA-N	No	1.6	178.112	0
22292143	dimethylphosphinate			C2H6O2P-	CP(=O)(C)[O-]	GOJNABIZVJCYFL-UHFFFAOYSA-M	No	-1.2	93.011	-1
54245017	100689-58-5			C7H17O2P	CC(C)C(C)OP(=O)(C)C	QSQINIVHHMCUEU-UHFFFAOYSA-N	No	1.2	164.097	0
164021	Carmethizole			C11H18N4O4S	CNC(=O)OCC1=C(N(C(=N1)SC)C)COC(=O)NC	BGYXTIDVSRHUEP-UHFFFAOYSA-N	No	0	302.105	0
1127	tetrahydrothiophene			C4H8S	C1CCSC1	RAOIDOHSFRTOEL-UHFFFAOYSA-N	No	1.4	88.035	0
1128	Tetramethylene sulfoxide			C4H8OS	C1CCS(=O)C1	ISXOBTBCNRIIQO-UHFFFAOYSA-N	No	-0.3	104.03	0
8815	Estragole	C10452	HMDB0034121	C10H12O	COC1=CC=C(C=C1)CC=C	ZFMSMUAANRJZFM-UHFFFAOYSA-N	No	3.4	148.089	0
4661	4-Nitrophenylacetic acid			C8H7NO4	C1=CC(=CC=C1CC(=O)O)[N+](=O)[O-]	YBADLXQNJCMBKR-UHFFFAOYSA-N	No	1.4	181.038	0
23615327	Aci-reductone			C6H12O3S	CSCCC(=O)C(CO)O	UOMLQMRFUHQYCD-UHFFFAOYSA-N	No	-0.8	164.051	0
54711228	79821-07-1			C10H7ClO4	C1=CC(=CC=C1C2C(=C(C(=O)O2)O)O)Cl	RRYHMAJCXCIJCC-UHFFFAOYSA-N	No	1.8	226.003	0
129632419	diisopropyliminodiacetic acid			C10H17NO3	CC(C)C(C(C)C)C(=O)C(=N)C(=O)O	ZSNGZLLWMOABTJ-UHFFFAOYSA-N	No	2.8	199.121	0
65483	MEPTAZINOL HYDROCHLORIDE	D04924		C15H24ClNO	CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O.Cl	MPJUSISYVXABBH-UHFFFAOYSA-N	Yes	NA	269.155	0
100383	2-Propoxyacetic acid			C5H10O3	CCCOCC(=O)O	SGUYGLMQEOSQTH-UHFFFAOYSA-N	No	0.6	118.063	0
94969	2-(pentyloxy)acetic acid			C7H14O3	CCCCCOCC(=O)O	YIKIRNROKVZLML-UHFFFAOYSA-N	No	1.5	146.094	0
6420038	Acepromazine maleate	D02604		C23H26N2O5S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.C(=CC(=O)O)C(=O)O	FQRHOOHLUYHMGG-BTJKTKAUSA-N	Yes	NA	442.156	0
129675854	vitamin c oxalate			C8H6O10	C1(C(=C(C(=O)O1)O)O)C2(C(OC(=O)C(=O)O2)O)O	OSJSRODAWHQEJB-WJEPPYRBSA-N	No	-1.8	261.996	0
194404	Threonylseryllysine			C13H26N4O6	CC(C(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O)N)O	IQPWNQRRAJHOKV-KATARQTJSA-N	No	-5.8	334.185	0
17646	Tarpan			C17H19Cl2N3O	C[NH+](C)CCN1C2=C(C=C(C=C2)Cl)NC3=CC=CC=C3C1=O.[Cl-]	AURYFRZDONQWIG-UHFFFAOYSA-N	Yes	NA	351.091	0
3082630	p-Hydroxyketorolac		HMDB0060647	C15H13NO4	C1CN2C(=CC=C2C(=O)C3=CC=C(C=C3)O)C1C(=O)O	PIQMOWBWPFGZMW-UHFFFAOYSA-N	No	1.6	271.084	0
439415	S-adenosylmethioninamine	C01137	HMDB0000988	C14H23N6O3S+	C[S+](CCCN)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	ZUNBITIXDCPNSD-LSRJEVITSA-N	No	-0.8	355.155	1
287180	ROSOXACIN	D02305	HMDB0014955	C17H14N2O3	CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)O	XBPZXDSZHPDXQU-UHFFFAOYSA-N	No	0.6	294.1	0
20440093	61461-43-6			CaH3O8PS	OP(=O)(O)O.[O-]S(=O)(=O)[O-].[Ca+2]	PURUTDMXEWDKMF-UHFFFAOYSA-L	Yes	NA	233.891	0
16132293	Glucagon(1-21)			C98H144N28O37	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC4=CN=CN4)N	SSBQIOONMDHENV-PYUFTPOESA-N	No	-16.8	2306.028	0
136274446	polyguanylic acid			C30H38N15O22P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O)O)O)N=C(NC2=O)N	KEVLGSSAAXSHJQ-FJVAVWNESA-N	No	-11.1	1053.153	0
34231	enterobactin	C05821	HMDB0032199	C30H27N3O15	C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O	SERBHKJMVBATSJ-BZSNNMDCSA-N	No	2.3	669.144	0
3705436	Papain Inhibitor			C19H29N7O6	C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O	FJPHHBGPPJXISY-UHFFFAOYSA-N	No	-4.5	451.218	0
121827	splenopentin			C31H51N9O9	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N	DRCNRVYVCHHIJP-AQBORDMYSA-N	No	-6	693.381	0
4347343	CHLORAMINE B			C6H5ClNNaO2S	C1=CC=C(C=C1)S(=O)(=O)[N-]Cl.[Na+]	KDNCILYKSYKEFJ-UHFFFAOYSA-N	Yes	NA	212.963	0
129635436	edta-phosphate			C10H13N2O12P	C1CN(CC(=O)OOP2(=O)OOC(=O)CN1CC(=O)OO2)CC(=O)O	LIOWKVMCIFGMQW-UHFFFAOYSA-N	No	-3.2	384.021	0
92154	2-Methyl-2-phenylsuccinimide			C11H11NO2	CC1(CC(=O)NC1=O)C2=CC=CC=C2	UDESUGJZUFALAM-UHFFFAOYSA-N	No	1	189.079	0
23676412	UNII-E15REE98CW			C30H45NaO4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)[O-])C)C)C)C.[Na+]	MOCOXAJEZKHXSF-IHMBCTQLSA-M	Yes	NA	492.322	0
11201	1,1-DIBROMOETHANE			C2H4Br2	CC(Br)Br	APQIUTYORBAGEZ-UHFFFAOYSA-N	No	2.3	187.866	0
12679	HEXAMETHYLPHOSPHORAMIDE	C19250		C6H18N3OP	CN(C)P(=O)(N(C)C)N(C)C	GNOIPBMMFNIUFM-UHFFFAOYSA-N	No	0.3	179.119	0
71674	Avilamycin			C61H88Cl2O32	CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(CC4(O3)C)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(C(O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C	XIRGHRXBGGPPKY-OTPQUNEMSA-N	No	0.6	1402.464	0
4058452	VAS2870			C18H12N6OS	C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)SC4=NC5=CC=CC=C5O4)N=N2	HZSOKHVVANONPV-UHFFFAOYSA-N	No	3.9	360.079	0
49766501	PDK1 inhibitor			C28H22F2N4O4	C1=CC=C(C=C1)C(COC2=CC3=C(C=C2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)CC5=CC(=C(C=C5)F)F	GCWCGSPBENFEPE-VWLOTQADSA-N	No	4	516.161	0
21119303	sulfocysteine			C3H7NO5S2	C(C(C(=O)O)NS(=O)(=O)O)S	TZHBAZVSQWVUOB-REOHCLBHSA-N	No	-1.2	200.977	0
5311238	AL-8810			C24H31FO4	C1C(C(C(C1F)C=CC(C2CC3=CC=CC=C3C2)O)CC=CCCCC(=O)O)O	WTYSXBKKVNOOIX-JTGCGUAKSA-N	No	3.7	402.221	0
446073	GERAN-8-YL GERAN			C20H34	CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	HSOYJGBJQAKCNA-CAIKYXSQSA-N	No	7.9	274.266	0
3084961	Wogonoside			C22H20O11	COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	LNOHXHDWGCMVCO-NTKSAMNMSA-N	No	1.4	460.101	0
129628674	Lucinactant			C126H238N26O22	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N	QSIRXSYRKZHJHX-WAJAWWNLSA-N	No	11.9	2468.834	0
400169	SC144			C16H11FN6O	C1=CN2C3=C(C=C(C=C3)F)N=C(C2=C1)NNC(=O)C4=NC=CN=C4	UEADAWQSJOWXBK-UHFFFAOYSA-N	No	2.6	322.098	0
6537492	Annatto			C24H28O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)O)C=CC=C(C)C=CC(=O)O	ZVKOASAVGLETCT-LRRSNBNMSA-N	No	7.2	380.199	0
91556	Bixin			C25H30O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O	RAFGELQLHMBRHD-UHFFFAOYSA-N	No	7.5	394.214	0
160257	Fenton's reagent			FeH4O6S+2	OO.OS(=O)(=O)O.[Fe+2]	MGZTXXNFBIUONY-UHFFFAOYSA-N	Yes	NA	187.908	2
79	3-cyanopyridine			C6H4N2	C1=CC(=CN=C1)C#N	GZPHSAQLYPIAIN-UHFFFAOYSA-N	No	0.2	104.037	0
10471963	Glaucocalyxin A			C20H28O4	CC1(C2CC(C34C(C2(CCC1=O)C)CCC(C3O)C(=C)C4=O)O)C	UCDVIBNDYLUWFP-MJTHGBBVSA-N	No	1.7	332.199	0
14193399	Glaucocalyxin B			C22H30O5	CC(=O)OC1C2CCC3C1(C(CC4C3(CCC(=O)C4(C)C)C)O)C(=O)C2=C	LSUXOKVMORWDLT-KEXKRWMXSA-N	No	2.3	374.209	0
13964641	Praeruptorin A			C21H22O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	XGPBRZDOJDLKOT-IZZDOVSWSA-N	No	3.1	386.137	0
9570438	Robenidine	D08486		C15H13Cl2N5	C1=CC(=CC=C1C=NNC(=NN=CC2=CC=C(C=C2)Cl)N)Cl	MOOFYEJFXBSZGE-LQGKIZFRSA-N	No	3.8	333.055	0
159599	Amotosalen			C17H19NO4	CC1=CC(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)COCCN)C	FERWCFYKULABCE-UHFFFAOYSA-N	No	1.7	301.131	0
90479	Isocarbophos			C11H16NO4PS	CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC	YFVOXLJXJBQDEF-UHFFFAOYSA-N	No	2.4	289.054	0
11067153	Mugineic acid	C15500		C12H20N2O8	C1CN(C1C(=O)O)CC(C(C(=O)O)NCCC(C(=O)O)O)O	GJRGEVKCJPPZIT-JBDRJPRFSA-N	No	-6.7	320.122	0
89505969	SCHEMBL14868788			C10H14ClN5	C1=CC=C(C(=C1)CCN=C(N)N=C(N)N)Cl	ZNRLJTIYDVBRMZ-UHFFFAOYSA-N	No	0.8	239.094	0
5284329	Purmorphamine			C31H32N6O2	C1CCC(CC1)N2C=NC3=C2N=C(N=C3NC4=CC=C(C=C4)N5CCOCC5)OC6=CC=CC7=CC=CC=C76	FYBHCRQFSFYWPY-UHFFFAOYSA-N	No	6.5	520.259	0
3288	17-Hydroxypregn-4-en-20-yn-3-one			C21H28O2	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#C)O)C	CHNXZKVNWQUJIB-UHFFFAOYSA-N	No	3.5	312.209	0
15410449	Lysotracker Red			C20H24BF2N5O	[B-]1(N2C(=CC=C2CCC(=O)NCCN(C)C)C=C3[N+]1=C(C=C3)C4=CC=CN4)(F)F	DYYUXMKNXUZBMO-UHFFFAOYSA-N	No	NA	399.204	0
13936691	Eurycomanone			C20H24O9	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4(C(C(=O)O3)O)O)O)(OC5)O)C)O	UCUWZJWAQQRCOR-OKNZMGBLSA-N	No	-2.8	408.142	0
122784	Bruceine D			C20H26O9	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O	JBDMZGKDLMGOFR-DFEKUIMESA-N	No	-2.4	410.158	0
122785	Brucein E			C20H28O9	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O	ZBXITHPYBBXZRG-ZOKABGNJSA-N	No	-2.8	412.173	0
11140605	S-Metolachlor			C15H22ClNO2	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C	WVQBLGZPHOPPFO-LBPRGKRZSA-N	No	3.1	283.134	0
36679	ISOPROTURON	C11005		C12H18N2O	CC(C)C1=CC=C(C=C1)NC(=O)N(C)C	PUIYMUZLKQOUOZ-UHFFFAOYSA-N	No	2.9	206.142	0
22563	Deethylatrazine	C06559	HMDB0033249	C6H10ClN5	CC(C)NC1=NC(=NC(=N1)N)Cl	DFWFIQKMSFGDCQ-UHFFFAOYSA-N	No	1.5	187.062	0
92389	Aclonifen			C12H9ClN2O3	C1=CC=C(C=C1)OC2=C(C(=C(C=C2)[N+](=O)[O-])N)Cl	DDBMQDADIHOWIC-UHFFFAOYSA-N	No	3.8	264.03	0
75463	GNF-Pf-1919			C23H23N2+	CCN1C(=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41	AGJZCWVTGOVGBS-UHFFFAOYSA-N	No	5.6	327.186	1
5288320	Topiroxostat	D09786		C13H8N6	C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N	UBVZQGOVTLIHLH-UHFFFAOYSA-N	No	1.2	248.081	0
3601086	RN-1734			C14H22Cl2N2O2S	CC(C)NCCN(C(C)C)S(=O)(=O)C1=C(C=C(C=C1)Cl)Cl	IHYZMEAZAIFMTN-UHFFFAOYSA-N	No	3.5	352.078	0
3678270	artemin		HMDB0034696	C15H22O4	CC1C2CCC3(C(CCC(=C)C3(C2OC1=O)O)O)C	CJLHTKGWEUGORV-UHFFFAOYSA-N	No	1.1	266.152	0
57055437	TRPM8 antagonist			C26H26N2O2	COC(=O)C(CC1=CNC2=CC=CC=C21)N(CC3=CC=CC=C3)CC4=CC=CC=C4	HHVOOJDLCVOLKI-VWLOTQADSA-N	No	5.5	398.199	0
10198397	74772-78-4			C10H9NO3S	C1=CC(=CC=C1CC2C(=O)NC(=O)S2)O	NKOHRVBBQISBSB-UHFFFAOYSA-N	No	1.7	223.03	0
68075	Benzofuroxan			C6H4N2O2	C1=CC2=NO[N+](=C2C=C1)[O-]	OKEAMBAZBICIFP-UHFFFAOYSA-N	No	1.4	136.027	0
11234049	Tedizolid	D09685		C17H15FN6O3	CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4CC(OC4=O)CO)F	XFALPSLJIHVRKE-GFCCVEGCSA-N	No	1.4	370.119	0
11476460	Tedizolid phosphate	D09686		C17H16FN6O6P	CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4CC(OC4=O)COP(=O)(O)O)F	QCGUSIANLFXSGE-GFCCVEGCSA-N	No	0.3	450.085	0
3362486	Zinc telluride			TeZn	[Zn]=[Te]	NSRBDSZKIKAZHT-UHFFFAOYSA-N	No	NA	193.835	0
11494412	Tivantinib	D10173		C23H19N3O2	C1CC2=CC=CC3=C2N(C1)C=C3C4C(C(=O)NC4=O)C5=CNC6=CC=CC=C65	UCEQXRCJXIVODC-PMACEKPBSA-N	No	2.9	369.148	0
53971609	Cookson-type reagent			C16H10N4O4	COC1=CC2=C(C=C1)N=C(O2)C3=CC=C(C=C3)N4C(=O)N=NC4=O	JSACPXBJRYHNHN-UHFFFAOYSA-N	No	3.3	322.07	0
57346727	111256-83-8			C10H10N4O2	CN(C)C1=CC=C(C=C1)N2C(=O)N=NC2=O	AVUQGOKVXPENDG-UHFFFAOYSA-N	No	1.9	218.08	0
132472320	RCTR1			C32H47N3O10S	CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	ISXZTIZZJJNZGD-UDPATQQPSA-N	No	-0.6	665.298	0
447277	Geranylgeranyl pyrophosphate	C00353	HMDB0004486	C20H36O7P2	CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C	OINNEUNVOZHBOX-QIRCYJPOSA-N	No	4.4	450.194	0
134780	Pomalidomide	D08976		C13H11N3O4	C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N	UVSMNLNDYGZFPF-UHFFFAOYSA-N	No	0.2	273.075	0
3058754	Deracoxib	D03689		C17H14F3N3O3S	COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F	WAZQAZKAZLXFMK-UHFFFAOYSA-N	No	2.8	397.071	0
2723847	5-Amino-1,3,4-thiadiazole-2-thiol			C2H3N3S2	C1(=NNC(=S)S1)N	GDGIVSREGUOIJZ-UHFFFAOYSA-N	No	0.3	132.977	0
459666	4-AMINOQUINOLINE-2-ONE			C9H8N2O	C1=CC=C2C(=C1)C(=CC(=O)N2)N	UGZHBEHGSJQMGC-UHFFFAOYSA-N	No	0.4	160.064	0
11354606	Eribulin			C40H59NO11	CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O	UFNVPOGXISZXJD-JBQZKEIOSA-N	No	1.1	729.409	0
71301229	XELOX			C23H34FN5O10Pt	CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O.C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4]	ZSTCHQOKNUXHLZ-PIRIXANTSA-L	Yes	NA	754.194	0
3299	ethyl loflazepate	D01293		C18H14ClFN2O3	CCOC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F	CUCHJCMWNFEYOM-UHFFFAOYSA-N	No	2.9	360.068	0
54841	Atomoxetine	D07473	HMDB0014434	C17H21NO	CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2	VHGCDTVCOLNTBX-QGZVFWFLSA-N	No	3.7	255.162	0
9950514	3-iodothyronamine		HMDB0060524	C14H14INO2	C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CCN)I	XIINYOJWNGOUPF-UHFFFAOYSA-N	No	3.1	355.007	0
91582103	3-iodothyroacetic acid			C14H11IO4	C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CC(=O)O)I	JDBDXSUPAYTFGB-UHFFFAOYSA-N	No	3.2	369.97	0
3083601	Thyronamine			C14H15NO2	C1=CC(=CC=C1CCN)OC2=CC=C(C=C2)O	OVUVNKDANCKDCK-UHFFFAOYSA-N	No	2.4	229.11	0
11859095	(2R,3S,4S,5S)-3-(4-nitrobenzo[c][1,2,5]oxadiazol-7-ylamino)-tetrahydro-6-(hydroxymethyl)-2H-pyran-2,4,5-triol			C12H14N4O8	C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NC3C(C(C(OC3O)CO)O)O	GVEBOQDOPLERMC-BGCUHRRXSA-N	No	-1.1	342.081	0
101029918	SEK-1005			C45H70N8O13	CC1C(CCC(O1)(C(C)(C(=O)NC2C(OC(=O)C(NC(=O)C3CCCNN3C(=O)C(N(C(=O)C(N(C(=O)C4CCCNN4C2=O)O)C)C)CC5=CC=CC=C5)CO)C(C)C)O)O)CC(C)C	CQRHYPCUIMZJPK-JZKKZKAXSA-N	No	2.6	930.506	0
5310985	Gts-21	C19905		C19H20N2O2	COC1=CC(=C(C=C1)C=C2CCCN=C2C3=CN=CC=C3)OC	RPYWXZCFYPVCNQ-RVDMUPIBSA-N	No	3	308.152	0
831629	Alda-1			C15H11Cl2NO3	C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=C(C=CC=C3Cl)Cl	NMKJFZCBCIUYHI-UHFFFAOYSA-N	No	4	323.012	0
122412736	YL0919			C18H23ClN2O2	C1CN(CCC1(CN2C=CC=CC2=O)O)CC3=CC=CC=C3.Cl	OXILSFMNCPZGAH-UHFFFAOYSA-N	Yes	NA	334.145	0
16078967	GW4869			C30H30Cl2N6O2	C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C=CC(=O)NC4=CC=C(C=C4)C5=NCCN5.Cl.Cl	NSFKAZDTKIKLKT-CLEIDKRQSA-N	Yes	NA	576.181	0
6438394	Myriocin	C19914		C21H39NO6	CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O	ZZIKIHCNFWXKDY-GNTQXERDSA-N	No	-0.1	401.278	0
4306515	SC-560			C17H12ClF3N2O	COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)Cl	PQUGCKBLVKJMNT-UHFFFAOYSA-N	No	5.1	352.059	0
102227060	Alexa Fluor 647			C41H59N3O17PS4+	CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=CC=CC=C3C(C4=C(N3CCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)CCCCC(=O)NCCCCCCO[P+](O)(O)[O-])CCCS(=O)(=O)O)C	RRWSHJDEUZEENG-UHFFFAOYSA-O	No	1.8	1024.246	1
9915279	Caspase-1 Inhibitor II			C24H33ClN4O8	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C	UOUBHJRCKHLGFB-DGJUNBOTSA-N	No	0.9	540.199	0
44134608	CASPASE-1 INHIBITOR			C31H39FN4O9	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2	MVPQJUFFTWWKBT-UHFFFAOYSA-N	No	1.9	630.27	0
6777	DICYCLOHEXYL PHTHALATE	C14529		C20H26O4	C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3	VOWAEIGWURALJQ-UHFFFAOYSA-N	No	5.2	330.183	0
6786	DIHEXYL PHTHALATE	C14504		C20H30O4	CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC	KCXZNSGUUQJJTR-UHFFFAOYSA-N	No	6.9	334.214	0
15284	Bis-gma	C14511		C29H36O8	CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O	AMFGWXWBFGVCKG-UHFFFAOYSA-N	No	5.1	512.241	0
7979	109-16-0			C14H22O6	CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C	HWSSEYVMGDIFMH-UHFFFAOYSA-N	No	1.6	286.142	0
83966	Acetaminophen Mixture With Aspirin			C17H17NO6	CC(=O)NC1=CC=C(C=C1)O.CC(=O)OC1=CC=CC=C1C(=O)O	ZDPCIXZONVNODH-UHFFFAOYSA-N	Yes	NA	331.106	0
24771867	Alisertib	D10085		C27H20ClFN4O4	COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC	ZLHFILGSQDJULK-UHFFFAOYSA-N	No	5	518.116	0
162859	Platycodin D	C17410		C57H92O28	CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O	CYBWUNOAQPMRBA-NDTOZIJESA-N	No	-3.7	1224.578	0
62790	Araldite 527			C18H21ClO3	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C1C(O1)CCl	KUBDPQJOLOUJRM-UHFFFAOYSA-N	Yes	NA	320.118	0
5271805	Ginkgetin	C10048	HMDB0033762	C32H22O10	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O	AIFCFBUSLAEIBR-UHFFFAOYSA-N	No	5.7	566.121	0
61041	Safranal	C17062	HMDB0036061	C10H14O	CC1=C(C(CC=C1)(C)C)C=O	SGAWOGXMMPSZPB-UHFFFAOYSA-N	No	2.1	150.104	0
130796	Picrocrocin	C17055		C16H26O7	CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O	WMHJCSAICLADIN-WYWSWGBSSA-N	No	-0.5	330.168	0
123133415	dodecaborate			B12O36-36	B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-].B([O-])([O-])[O-]	TVBISCWBJBKUDP-UHFFFAOYSA-N	Yes	NA	705.936	-36
5284330	912545-86-9			C28H28ClN3OS	CNC1CCC(CC1)N(CC2=CC=CC(=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl	VFSUUTYAEQOIMW-UHFFFAOYSA-N	No	6.3	489.164	0
115358	Tafenoquine	D10490		C24H28F3N3O3	CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)OC	LBHLFPGPEGDCJG-UHFFFAOYSA-N	No	5.4	463.208	0
67171867	ODM-201	D11045		C19H19ClN6O2	CC(CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=NNC(=C3)C(C)O	BLIJXOOIHRSQRB-PXYINDEMSA-N	No	1.8	398.126	0
36736	Sar-Arg-Val-Tyr-Val-His-Pro-Ala			C42H65N13O10	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC	PFGWGEPQIUAZME-UHFFFAOYSA-N	No	-2.6	911.498	0
125558	132741-81-2			C10H11NO2	C1C(CC2=CC3=C(C=C21)OCO3)N	FQDRMHHCWZAXJM-UHFFFAOYSA-N	No	1.2	177.079	0
547092	2-MAPB			C12H15NO	CC(CC1=CC2=CC=CC=C2O1)NC	ANJIDHKQUCZNQY-UHFFFAOYSA-N	No	2.6	189.115	0
66475	81-33-4			C24H10N2O4	C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C(=O)NC2=O	KJOLVZJFMDVPGB-UHFFFAOYSA-N	No	3.3	390.064	0
11542833	Silver thiocyanate			CAgNS	C(#N)[S-].[Ag+]	RHUVFRWZKMEWNS-UHFFFAOYSA-M	Yes	NA	164.88	0
211707	Taurin			C15H20O3	CC1C2CCC3(C(=O)CCC(=C3C2OC1=O)C)C	RSDQBPGKMDFRHH-MJVIGCOGSA-N	No	1.4	248.141	0
1361332	TCS-PIM-1-4a			C11H6F3NO2S	C1=CC(=CC(=C1)C(F)(F)F)C=C2C(=O)NC(=O)S2	NGJLOFCOEOHFKQ-VMPITWQZSA-N	No	3.1	273.007	0
129866270	phospho-valproic acid			C8H15O4P	CCCC(CCC)(C(=O)O)P(=O)=O	JENDGHPTXWGZBN-UHFFFAOYSA-N	No	0.7	206.071	0
6914657	658084-64-1			C24H29N3O2	C1CN(CCC1CCCCNC(=O)C=CC2=CN=CC=C2)C(=O)C3=CC=CC=C3	KPBNHDGDUADAGP-VAWYXSNFSA-N	No	3.7	391.226	0
5488387	17429-69-5			C28H32O17	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O	GPZLFWVUSQREQH-QDYVESOYSA-N	No	-1.5	640.164	0
158694	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-CSXKERSZSA-N	No	1.3	784.461	0
9809016	SCHEMBL1186678			C37H69ClN2O2	CCCCCCCCCCCCCCCOC1=CC(=CC(=C1)C(=N)N)OCCCCCCCCCCCCCCC.Cl	IWOPYKUVKWBHOT-UHFFFAOYSA-N	Yes	NA	608.505	0
9910393	MCC950			C20H24N2O5S	CC(C)(C1=COC(=C1)S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4)O	HUUSXLKCTQDPGL-UHFFFAOYSA-N	No	3.4	404.141	0
67335295	Iberdomide	D11134		C25H27N3O5	C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3OCC4=CC=C(C=C4)CN5CCOCC5	IXZOHGPZAQLIBH-NRFANRHFSA-N	No	1.1	449.195	0
57461899	styrene-maleic acid			C12H10O4	C1=CC=C(C=C1)C=CC(=CC(=O)O)C(=O)O	DTCCVIYSGXONHU-QDJLDCPTSA-N	No	1.8	218.058	0
5281239	Fucoxanthin	C08596		C42H58O6	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C	SJWWTRQNNRNTPU-ABBNZJFMSA-N	No	8.1	658.423	0
5284452	Quercetin dihydrate			C15H14O9	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O	GMGIWEZSKCNYSW-UHFFFAOYSA-N	Yes	NA	338.064	0
9810581	Diovan Hct			C31H37ClN8O7S2	CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	UIYUUEDFAMZISF-FTBISJDPSA-N	Yes	NA	732.192	0
476856	meso-dihydroguaiaretic acid			C20H26O4	CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C=C2)O)OC	ADFOLUXMYYCTRR-OKILXGFUSA-N	No	5	330.183	0
11988953	Luseogliflozin			C23H30O6S	CCOC1=CC=C(C=C1)CC2=C(C=C(C(=C2)C3C(C(C(C(S3)CO)O)O)O)OC)C	WHSOLWOTCHFFBK-ZQGJOIPISA-N	No	2.9	434.176	0
72326	Betulin	C08618		C30H50O2	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO	FVWJYYTZTCVBKE-ROUWMTJPSA-N	No	8.3	442.381	0
64971	betulinic acid	C08619	HMDB0030094	C30H48O3	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O	QGJZLNKBHJESQX-FZFNOLFKSA-N	No	8.2	456.36	0
9933475	Cediranib	D08881		C25H27FN4O3	CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCC5	XXJWYDDUDKYVKI-UHFFFAOYSA-N	No	4.9	450.207	0
6476333	Isoacteoside			C29H36O15	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O	FNMHEHXNBNCPCI-QEOJJFGVSA-N	No	-0.5	624.205	0
66065	bergenin	"C09919;D01040"		C14H16O9	COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O	YWJXCIXBAKGUKZ-HJJNZUOJSA-N	No	-1	328.079	0
7059454	DETA-NO			C4H15N5O2+2	C(CN(CC[NH3+])N(N=O)O)[NH3+]	HMRRJTFDJAVRMR-UHFFFAOYSA-P	No	-1.9	165.123	2
71496458	AZD-9291			C28H33N7O2	CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC	DUYJMQONPNNFPI-UHFFFAOYSA-N	No	3.7	499.27	0
123631	Gefitinib	D01977	HMDB0014462	C22H24ClFN4O3	COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4	XGALLCVXEZPNRQ-UHFFFAOYSA-N	No	4.1	446.152	0
10129899	methanol AcOH			C3H8O3	CC(=O)O.CO	ZCHPKWUIAASXPV-UHFFFAOYSA-N	Yes	NA	92.047	0
69061	Phenanthren-2-ol		HMDB0059798	C14H10O	C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)O	YPWLZGITFNGGKW-UHFFFAOYSA-N	No	4	194.073	0
115265	4834-35-9			C18H12O	C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C=CC(=C4)O	MRRWKFVZIOCJBS-UHFFFAOYSA-N	No	5.2	244.089	0
10913	DECAMETHYLCYCLOPENTASILOXANE			C10H30O5Si5	C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C	XMSXQFUHVRWGNA-UHFFFAOYSA-N	No	NA	370.094	0
167250	Dimethylarsinate			C2H6AsO2-	C[As](=O)(C)[O-]	OGGXGZAMXPVRFZ-UHFFFAOYSA-M	No	NA	136.958	-1
66227	Boron nitride			BN	B#N	PZNSFCLAULLKQX-UHFFFAOYSA-N	No	NA	25.012	0
49855250	Pracinostat			C20H30N4O2	CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)C=CC(=O)NO	JHDKZFFAIZKUCU-ZRDIBKRKSA-N	No	3.1	358.237	0
71627	Inproquone			C16H22N2O4	CCCOC1=C(C(=O)C(=C(C1=O)N2CC2)OCCC)N3CC3	NOVZFMNCTCKLPF-UHFFFAOYSA-N	No	2	306.158	0
464976	AC1LAAU1			C28H59N2O6P	CCCCCCCCCCOC(CNC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	IZKWCYXNSMVVQU-UHFFFAOYSA-N	No	6.8	550.411	0
4302963	164178-33-0			C23H25IN2O3	CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)I)C(=O)C4=CC=C(C=C4)OC	JHOTYHDSLIUKCJ-UHFFFAOYSA-N	No	4	504.091	0
148191	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-UHFFFAOYSA-N	No	5.6	1029.602	0
94352	Diphenazin			C22H32Cl2N2	CC(CC1=CC=CC=C1)N2CCN(CC2)C(C)CC3=CC=CC=C3.Cl.Cl	MQZLPLLJULLBQC-UHFFFAOYSA-N	Yes	NA	394.194	0
114627	Neoeriocitrin	C09805		C27H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	OBKKEZLIABHSGY-DOYQYKRZSA-N	No	-0.9	596.174	0
442431	Narirutin	C09793		C27H32O14	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O	HXTFHSYLYXVTHC-AJHDJQPGSA-N	No	-1.1	580.179	0
5282150	Rhoifolin	C12627		C27H30O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	RPMNUQRUHXIGHK-PYXJVEIZSA-N	No	-0.2	578.164	0
85705	Neopoucirin		HMDB0029482	C28H34O14	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O	RMCRQBAILCLJGU-UHFFFAOYSA-N	No	-0.7	594.195	0
72344	Nobiletin	C10112	HMDB0029540	C21H22O8	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC	MRIAQLRQZPPODS-UHFFFAOYSA-N	No	3	402.131	0
440903	Tryptophan, 4-(3-methyl-2-butenyl)-	C06067		C16H20N2O2	CC(=CCC1=C2C(=CC=C1)NC=C2CC(C(=O)O)N)C	MZSPRSJAOSKAAT-UHFFFAOYSA-N	No	0.9	272.152	0
24795069	Valbenazine	D10675		C24H38N2O4	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C(C(C)C)N)OC)OC	GEJDGVNQKABXKG-CFKGEZKQSA-N	No	4.3	418.283	0
49831411	Aripiprazole lauroxil	D10364		C36H51Cl2N3O4	CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl	DDINXHAORAAYAD-UHFFFAOYSA-N	No	10	659.326	0
6518171	GW1929	C15626		C30H29N3O4	CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4	QTQMRBZOBKYXCG-MHZLTWQESA-N	No	6.4	495.216	0
16126783	AT-Resolvin D1			C22H32O5	CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O	OIWTWACQMDFHJG-BJEBZIPWSA-N	No	3.1	376.225	0
86278354	Emapticap pegol			C18H37N2O10P	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O)O)C(=O)COCCOC	QJAGBAPUFWBVSD-UHFFFAOYSA-N	No	-1.8	472.219	0
11154555	Cariprazine	D09997		C21H32Cl2N4O	CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl	KPWSJANDNDDRMB-UHFFFAOYSA-N	No	4.3	426.195	0
71853	Chitosan		HMDB0003404	C56H103N9O39	COC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)O)CO)CO)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)N)O)N)O)N)O)N)O)N)O)N)O	FLASNYPZGWUPSU-SICDJOISSA-N	No	-21.4	1525.635	0
6622273	iCRT3			C23H26N2O2S	CCC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCCC3=CC=CC=C3	QTDYVSIBWGVBKU-UHFFFAOYSA-N	No	5	394.171	0
5601	2-Thenoyltrifluoroacetone			C8H5F3O2S	C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F	TXBBUSUXYMIVOS-UHFFFAOYSA-N	No	2.2	221.996	0
5312125	Silodosin	D01965		C25H32F3N3O4	CC(CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F	PNCPYILNMDWPEY-QGZVFWFLSA-N	No	3.6	495.234	0
24681	Fuming sulfuric acid			H2O7S2	OS(=O)(=O)O.O=S(=O)=O	HIFJUMGIHIZEPX-UHFFFAOYSA-N	Yes	NA	177.924	0
20977	28757-47-3			C8H19N5	CCCCCCN=C(N)N=C(N)N	VAZJLPXFVQHDFB-UHFFFAOYSA-N	No	0.5	185.164	0
73635	Homoeriodictyol	C09756		C16H14O6	COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O	FTODBIPDTXRIGS-ZDUSSCGKSA-N	No	2.4	302.079	0
10947	Muscone		HMDB0034181	C16H30O	CC1CCCCCCCCCCCCC(=O)C1	ALHUZKCOMYUFRB-UHFFFAOYSA-N	No	6.2	238.23	0
16071083	Picogreen			C34H42N5S+	CN1C2=CC=CC=C2SC1=CC3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)N(CCCN(C)C)CCCN(C)C	ZYFVNVRFVHJEIU-UHFFFAOYSA-N	No	7.7	552.316	1
23308252	Oils, cumin			C40H56O2	CC1=CC=C(C=C1)C(C)C.CC(C)C1=CCC(=CC1)C=O.CC(C)C1=CC=C(C=C1)C=O.CC1(C2CCC(=C)C1C2)C	SVCMDSOPXZQYHJ-RJSISIMASA-N	Yes	NA	568.428	0
21864135	SCHEMBL363013			C9H11NO3S2	CCN1CSC2=C1C=CC(=C2)S(=O)(=O)O	HQFLTUZKIRYQSP-UHFFFAOYSA-N	No	1.5	245.018	0
9832301	Tulathromycin A	C21788		C41H79N3O12	CCCNCC1(C(OC(CC1(C)OC)OC2C(C(C(CC(CNC(C(C(C(OC(=O)C2C)CC)(C)O)O)C)C)(C)O)OC3C(C(CC(O3)C)N(C)C)O)C)C)O	GUARTUJKFNAVIK-QPTWMBCESA-N	No	3.8	805.566	0
119411	5961-85-3			C9H15O6P	C(CP(CCC(=O)O)CCC(=O)O)C(=O)O	PZBFGYYEXUXCOF-UHFFFAOYSA-N	No	-1.6	250.061	0
442543	Theasinensin A	C09972	HMDB0038360	C44H34O22	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	YUULFXAQUWEYNP-GXAWFILRSA-N	No	4.2	914.154	0
129725692	eicosapentaenoic acid docosapentaenoic acid			C42H64O4	CCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O.CCCCCCCCCC=CC=CC=CC=CC=CC(=O)O	SWKXLZWNGYMHSK-LKKFOSDYSA-N	Yes	NA	632.48	0
15008962	Pantoprazole Sodium			C16H14F2N3NaO4S	COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Na+]	YNWDKZIIWCEDEE-UHFFFAOYSA-N	Yes	NA	405.057	0
71732146	UNII-5V51S7839P			C49H82O5S2	CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCC1CCSS1)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	NGVYBCPIILDCHJ-QNPQWMQQSA-N	No	16	814.56	0
123596	Imatinib mesylate	D01441		C30H35N7O4S	CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O	YLMAHDNUQAMNNX-UHFFFAOYSA-N	Yes	NA	589.247	0
160765	Sulfobetaine			C4H8O2S	C[S+](C)CC(=O)[O-]	PSBDWGZCVUAZQS-UHFFFAOYSA-N	No	1.1	120.025	0
527015	3258-84-2			C21H26N2O	CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3	FYIUUQUPOKIKNI-UHFFFAOYSA-N	No	3.6	322.205	0
61996	Mefentanyl			C23H30N2O	CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3	MLQRZXNZHAOCHQ-UHFFFAOYSA-N	No	4.5	350.236	0
259381	Norfentanyl		HMDB0061006	C14H20N2O	CCC(=O)N(C1CCNCC1)C2=CC=CC=C2	PMCBDBWCQQBSRJ-UHFFFAOYSA-N	No	1.6	232.158	0
129850137	4-methoxyphencyclidine			C18H27NO	COC1CCN(CC1)C2(CCCCC2)C3=CC=CC=C3	KSYHPYLKVICDCS-UHFFFAOYSA-N	No	3.2	273.209	0
11778080	1-(1-(3-Methoxyphenyl)cyclohexyl)piperidine			C18H27NO	COC1=CC=CC(=C1)C2(CCCCC2)N3CCCCC3	BQQSZHHKGPOXLN-UHFFFAOYSA-N	No	3.6	273.209	0
3034396	MITRAGYNINE	C09226	HMDB0041933	C23H30N2O4	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC	LELBFTMXCIIKKX-QVRQZEMUSA-N	No	3.4	398.221	0
135413535	Valganciclovir	D02495	HMDB0015548	C14H22N6O5	CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N	WPVFJKSGQUFQAP-GKAPJAKFSA-N	No	-1.5	354.165	0
16654980	944396-07-0	D10584		C18H21F3N6O2	C1COCCN1C2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4	CWHUFRVAEUJCEF-UHFFFAOYSA-N	No	1.5	410.168	0
88675	20734-58-1			C14H18N2	CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C	GJFNRSDCSTVPCJ-UHFFFAOYSA-N	No	3.4	214.147	0
57440086	51312-98-2			InSn	[In].[Sn]	RHZWSUVWRRXEJF-UHFFFAOYSA-N	Yes	NA	234.806	0
57350325	Indium tin oxide			InOSn	O=[Sn].[In]	AMGQUBHHOARCQH-UHFFFAOYSA-N	Yes	NA	250.801	0
15384561	palmitoyl proline			C21H39NO3	CCCCCCCCCCCCCCCC(=O)N1CCCC1C(=O)O	XOAIXMQPJQVGRV-IBGZPJMESA-N	No	7.4	353.293	0
108065	Proanthocyanidin			C31H28O12	COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O	JPFCOVZKLAXXOE-XBNSMERZSA-N	No	2.7	592.158	0
56970298	YW3-56			C27H32ClN5O2	CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)NC(CCCN=C(CCl)N)C(=O)NCC3=CC=CC=C3	LJJCYRVBDASIDX-DEOSSOPVSA-N	No	3.8	493.224	0
78318119	Rezafungin			C63H85N8O17+	CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)OCC[N+](C)(C)C)O	LNFCWEXGZIEGJW-TXSVMFMRSA-O	No	2.9	1225.603	1
75471	2,2,6,6-Tetramethyl-4-piperidinol			C9H19NO	CC1(CC(CC(N1)(C)C)O)C	VDVUCLWJZJHFAV-UHFFFAOYSA-N	No	0.9	157.147	0
123884	8-Leu-9-des-arg-BK			C41H63N11O10	CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N	BGAPYBBQGHUQNM-YYGRSCHNSA-N	No	-3.6	869.476	0
2734224	1-octyl-3-methylimidazolium			C12H23N2+	CCCCCCCCN1C=C[N+](=C1)C	WXMVWUBWIHZLMQ-UHFFFAOYSA-N	No	3.5	195.186	1
10849985	61545-99-1			C12H23BrN2	CCCCCCCCN1C=C[N+](=C1)C.[Br-]	URVSXZLUUCVGQM-UHFFFAOYSA-M	Yes	NA	274.104	0
135426866	7-HYDROXYQUINOLINE			C9H7NO	C1=CC2=C(C=C(C=C2)O)N=C1	XCRPPAPDRUBKRJ-UHFFFAOYSA-N	No	2	145.053	0
86134	Fenoxaprop			C16H12ClNO5	CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl	MPPOHAUSNPTFAJ-UHFFFAOYSA-N	No	3.4	333.04	0
29858	19932-84-4			C7H4ClNO2	C1=CC2=C(C=C1Cl)OC(=O)N2	MATCZHXABVLZIE-UHFFFAOYSA-N	No	1.8	168.993	0
67020330	3,3,5'-triiodothyronine			C15H14I3NO4	C1C(=CC=C(C1(I)I)OC2=CC(=C(C=C2)O)I)CC(C(=O)O)N	AYIZYSJHYXECNK-NSHDSACASA-N	No	1.2	652.806	0
562409	Calix[4]arene			C28H24O4	C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=CC=CC(=C4O)CC5=CC=CC1=C5O)O)O	YPNHVQZZPXPQOS-UHFFFAOYSA-N	No	6.3	424.167	0
59550958	carbon nitrate			CN4O12	C(O[N+](=O)[O-])(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]	MRXYMLOJPVRIMT-UHFFFAOYSA-N	No	1.5	259.951	0
51167	OCTENIDINE	D08289		C36H62N4	CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2	ZVXNYZWXUADSRV-UHFFFAOYSA-N	No	11	550.497	0
198481	Octenidine dihydrochloride			C36H64Cl2N4	CCCCCCCCNC1=CC=[N+](C=C1)CCCCCCCCCC[N+]2=CC=C(C=C2)NCCCCCCCC.[Cl-].[Cl-]	SMGTYJPMKXNQFY-UHFFFAOYSA-N	Yes	NA	622.451	0
6917964	Octreotide acetate			C51H70N10O12S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O.CC(=O)O	XQEJFZYLWPSJOV-XJQYZYIXSA-N	Yes	NA	1078.462	0
129632495	tetraiodothyroxine			C15H7I8NO4	C(C1=C(C(=C(C(=C1I)I)OC2=C(C(=C(C(=C2I)I)O)I)I)I)I)C(C(=O)O)N	CSFCYHCLCUTBBK-VKHMYHEASA-N	No	5	1280.273	0
10199243	Sodium ferrous citrate			C6H5FeNaO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Fe+2]	KXFFQVUPQCREHA-UHFFFAOYSA-K	Yes	NA	267.928	0
11949652	Teneligliptin	D08616		C22H30N6OS	CC1=NN(C(=C1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCSC4)C5=CC=CC=C5	WGRQANOPCQRCME-PMACEKPBSA-N	No	2.4	426.22	0
12498466	carbomethoxy			C2H2O2	[CH2-][O+]=C=O	SDGUAOMYFVHHHS-UHFFFAOYSA-N	No	0.8	58.005	0
45452	O-Mustard			C8H16Cl2OS2	C(CSCCCl)OCCSCCCl	FWVCSXWHVOOTFJ-UHFFFAOYSA-N	No	2.6	262.002	0
5487654	Homocastasterone			C29H50O5	CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O	WADMTJKRYLAHQV-NKOPCKDMSA-N	No	5.1	478.366	0
9547230	Tachysterol			C28H44O	CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C	XQFJZHAVTPYDIQ-LETJEVNCSA-N	No	7.2	396.339	0
6436872	Lumisterol	C19653		C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C	DNVPQKQSNYMLRS-YAPGYIAOSA-N	No	7.4	396.339	0
11586258	UNII-EW91FWW4HC			C50H66I2N12O10S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC(=C(C=C4)O)I)NC(=O)C(CC5=CC(=C(C=C5)N)I)N)C(=O)NC(C(C)O)C(=O)N	ISZMJWBQCGWNNM-DQIXCUPKSA-N	No	1.9	1312.256	0
68071	Pinocembrin	C09827	HMDB0141337	C15H12O4	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	URFCJEUYXNAHFI-ZDUSSCGKSA-N	No	2.7	256.074	0
43595	Deoxyschisandrin	C16951		C24H32O6	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC	JEJFTTRHGBKKEI-UHFFFAOYSA-N	No	5.3	416.22	0
101769189	Schisantherin			C30H32O9	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3	UFCGDBKFOKKVAC-DNYDYUHISA-N	No	5	536.205	0
151529	Schisantherin A	C10881		C30H32O9	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3	UFCGDBKFOKKVAC-DSASHONVSA-N	No	5	536.205	0
5321175	Schisantherin B			C28H34O9	CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC	BKGUPIVDQHHVMV-NTEUORMPSA-N	No	4.6	514.22	0
93004	Norcantharidin			C8H8O4	C1CC2C3C(C1O2)C(=O)OC3=O	JAABVEXCGCXWRR-UHFFFAOYSA-N	No	-0.1	168.042	0
71306969	Carboxymethyl chitosan			C20H37N3O14	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)N)O)CO)CO)OC3C(C(C(C(O3)CO)O)O)N)O	HGNQXZLWHDQLRE-XADFZESNSA-N	No	-7.4	543.228	0
11018364	BDE No 207 solution			C12HBr9O	C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br	IEEVDIAVLGLVOW-UHFFFAOYSA-N	No	9.7	879.26	0
12399788	3-hydroxyhexane-2,5-dione			C6H10O3	CC(=O)CC(C(=O)C)O	MXGSILCFPNVDMX-UHFFFAOYSA-N	No	-1	130.063	0
93091	Titanium nitride			NTi	N#[Ti]	NRTOMJZYCJJWKI-UHFFFAOYSA-N	No	NA	61.951	0
440810	769-49-3	C05843	HMDB0004194	C7H8N2O2	CN1C=CC(=O)C(=C1)C(=O)N	KTLRWTOPTKGYQY-UHFFFAOYSA-N	No	-0.1	152.059	0
95738	4-Mercaptobenzoic acid			C7H6O2S	C1=CC(=CC=C1C(=O)O)S	LMJXSOYPAOSIPZ-UHFFFAOYSA-N	No	2.3	154.009	0
130303	4-Mercaptobutyramidine			C4H10N2S	C(CC(=N)N)CS	XHSSRBLTUVPKQU-UHFFFAOYSA-N	No	-0.2	118.056	0
2723635	Glucosamine HCl			C6H14ClNO5	C(C1C(C(C(C(O1)O)N)O)O)O.Cl	QKPLRMLTKYXDST-NSEZLWDYSA-N	Yes	NA	215.056	0
6850776	Ginger extract			C35H52O6	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC.CCCCCC(C)CC(=O)CCC1=CC(=C(C=C1)O)OC	QCVRFSPGUWEKFC-ILHSMLOTSA-N	Yes	NA	568.376	0
86619100	ammonium acetate H2O			C2H9NO3	CC(=O)[O-].[NH4+].O	JWKLEQDAKUGXPJ-UHFFFAOYSA-N	Yes	NA	95.058	0
9548714	Dammarane			C30H54	CC(C)CCCC(C)C1CCC2(C1CCC3C2(CCC4C3(CCCC4(C)C)C)C)C	OORMXZNMRWBSTK-LGFJJATJSA-N	No	12.1	414.423	0
66577006	CDK9 inhibitor			C26H21N5O4S	CC1=C(C=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)NS(=O)(=O)C	CKUFOBCNTCLXJP-UHFFFAOYSA-N	No	3.6	499.131	0
10177	Indirubin			C16H10N2O2	C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=O	JNLNPCNGMHKCKO-UHFFFAOYSA-N	No	2.7	262.074	0
3707	INDIRUBIN-3'-MONOXIME			C16H11N3O2	C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O	FQCPPVRJPILDIK-UHFFFAOYSA-N	No	3.2	277.085	0
71301236	UNII-6Y83I5F10I			C261H387N65O79S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)CC4=CN=CN4)CCC(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5)CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC6=CC=C(C=C6)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC7=CC=C(C=C7)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC9=CC=CC=C9)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)O)C(=O)NC(CCCCNC(=O)OCCOC)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC2=CC=C(C=C2)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CN=CN2)CO)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	UFIPGFMPJACHTH-HXDLXPBZSA-N	No	-7.6	5889.665	0
189670	Loureirin B			C18H20O5	COC1=CC(=C(C(=C1)OC)CCC(=O)C2=CC=C(C=C2)O)OC	ZPFRAPVRYLGYEC-UHFFFAOYSA-N	No	3.1	316.131	0
54901	BIFENTHRIN			C23H22ClF3O2	CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3	OMFRMAHOUUJSGP-UHFFFAOYSA-N	No	6	422.126	0
31508	PROQUAZONE	D05638		C18H18N2O	CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3	JTIGKVIOEQASGT-UHFFFAOYSA-N	No	3	278.142	0
9887748	VDM 11			C27H39NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=C(C=C(C=C1)O)C	WUZWFRWVRHLXHZ-ZKWNWVNESA-N	No	6.7	409.298	0
9800555	Chidamide			C22H19FN4O2	C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)F)N	WXHHICFWKXDFOW-BJMVGYQFSA-N	No	2.3	390.149	0
102242609	Isomaltoside			C14H26O10	COC1C(C(C(C(O1)CCC2C(C(C(C(O2)CO)O)O)O)O)O)O	NZZFEUNDIKEEJZ-XFNHJMADSA-N	No	-3.4	354.153	0
204108	maropitant			C32H40N2O	CC(C)(C)C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3	OMPCVMLFFSQFIX-CONSDPRKSA-N	No	7	468.314	0
91778	Chlorfenapyr	C18455		C15H11BrClF3N2O	CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl	CWFOCCVIPCEQCK-UHFFFAOYSA-N	No	4.5	405.97	0
12219220	Biguanide Hydrochloride			C2H8ClN5	C(=NC(=N)N)(N)N.Cl	FKPUYTAEIPNGRM-UHFFFAOYSA-N	Yes	NA	137.047	0
9865528	Mirabegron	D09535		C21H24N4O2S	C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O	PBAPPPCECJKMCM-IBGZPJMESA-N	No	2.1	396.162	0
45279963	Skepinone-L			C24H21F2NO4	C1CC2=C(C=CC(=C2)NC3=C(C=C(C=C3)F)F)C(=O)C4=C1C=CC(=C4)OCC(CO)O	HXMGCTFLLWPVFM-GOSISDBHSA-N	No	4.1	425.144	0
129717650	ethanol lactate lactate			C8H14O7	CC(C(=O)OOC(=O)C(C)(C(C)O)O)O	BOBRDKKZOSUGEC-UHFFFAOYSA-N	No	-0.7	222.074	0
159247	Sevelamer hydrochloride	D01983		C6H13Cl2NO	C=CCN.C1C(O1)CCl.Cl	KHNXRSIBRKBJDI-UHFFFAOYSA-N	Yes	NA	185.037	0
94485	Tetratriacontanoic acid			C34H68O2	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	UTGPYHWDXYRYGT-UHFFFAOYSA-N	No	16.1	508.522	0
5282596	hexatriacontanoic acid			C36H72O2	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	LRKATBAZQAWAGV-UHFFFAOYSA-N	No	17.2	536.553	0
45789647	methylone	C20126		C11H13NO3	CC(C(=O)C1=CC2=C(C=C1)OCO2)NC	VKEQBMCRQDSRET-UHFFFAOYSA-N	No	0.6	207.09	0
23663985	Sivelestat sodium	D01918		C20H29N2NaO11S	CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].O.O.O.O.[Na+]	PLHREJBSQUSUCW-UHFFFAOYSA-M	Yes	NA	528.139	0
7906	Monomethylmercury			CH3Hg	C[Hg]	JJWSNOOGIUMOEE-UHFFFAOYSA-N	No	NA	216.994	0
1478348	338751-59-0			C12H8N2OS2	C1=CC=C(C=C1)N2C(=O)C3=C(C=CS3)NC2=S	HTRUBLMPPVBOHG-UHFFFAOYSA-N	No	2.8	260.008	0
16076883	Asunaprevir	D10093		C35H46ClN5O9S	CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C	XRWSZZJLZRKHHD-WVWIJVSJSA-N	No	4.9	747.27	0
36678	o,p'-Dda			C14H10Cl2O2	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(=O)O)Cl	DHPZADPFGZNIIV-UHFFFAOYSA-N	No	4.3	280.006	0
5319484	Apigenin 7-O-b-glucuronide			C21H18O11	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	JBFOLLJCGUCDQP-ZFORQUDYSA-N	No	0.2	446.085	0
8546	PAMOIC ACID			C23H16O6	C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	WLJNZVDCPSBLRP-UHFFFAOYSA-N	No	5.8	388.095	0
9549213	PU-H71			C18H21IN6O2S	CC(C)NCCCN1C2=C(C(=NC=N2)N)N=C1SC3=C(C=C4C(=C3)OCO4)I	SUPVGFZUWFMATN-UHFFFAOYSA-N	No	3.2	512.049	0
5280746	apiin	C04858		C26H28O14	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O	NTDLXWMIWOECHG-YRCFQSNFSA-N	No	-0.4	564.148	0
6442433	Isoliquiritin apioside			C26H30O13	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C=CC(=O)C4=C(C=C(C=C4)O)O)CO)O)O)O)(CO)O	VMMVZVPAYFZNBM-KVFWHIKKSA-N	No	0.1	550.169	0
107905	(-)-Epicatechin gallate		HMDB0037944	C22H18O10	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	LSHVYAFMTMFKBA-TZIWHRDSSA-N	No	1.5	442.09	0
439752	2-(1H-indol-2-yl)ethanamine	C02548		C10H12N2	C1=CC=C2C(=C1)C=C(N2)CCN	WRAUXDQDRDJTKM-UHFFFAOYSA-N	No	1.5	160.1	0
25144319	Fluralaner	D10402		C22H17Cl2F6N3O3	CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F	MLBZKOGAMRTSKP-UHFFFAOYSA-N	No	5.6	555.055	0
5353725	Lipoxin A4, 15-epi			C20H32O5	CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O	IXAQOQZEOGMIQS-CRSXNMAESA-N	No	3.1	352.225	0
17750431	o-Carborane			C2H2B10	B1=BB=BB=BC=CB=BB=B1	GJLPUBMCTFOXHD-UPHRSURJSA-N	No	NA	134.116	0
6336	MYCLOBUTANIL	C18477		C15H17ClN4	CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl	HZJKXKUJVSEEFU-UHFFFAOYSA-N	No	2.9	288.114	0
25022354	Evogliptin	D11023		C19H26F3N3O3	CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(CC2=CC(=C(C=C2F)F)F)N	LCDDAGSJHKEABN-MLGOLLRUSA-N	No	1	401.193	0
14535	1-Amino-2-naphthol			C10H9NO	C1=CC=C2C(=C1)C=CC(=C2N)O	FHMMQQXRSYSWCM-UHFFFAOYSA-N	No	1.7	159.068	0
53394762	1357160-72-5			C20H22N2O4	C1CCC(CC1)NC(=O)OC2=CC(=C(C=C2)O)C3=CC(=CC=C3)C(=O)N	CMEQHOXCIGFZNJ-UHFFFAOYSA-N	No	3.5	354.158	0
3392731	GW7647	C15622		C29H46N2O3S	CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3	PKNYXWMTHFMHKD-UHFFFAOYSA-N	No	8	502.323	0
98112	1-Methyl-DL-tryptophan			C12H14N2O2	CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N	ZADWXFSZEAPBJS-UHFFFAOYSA-N	No	-1.3	218.106	0
3677	MEPHENTERMINE	"C07889;D08180"	HMDB0015452	C11H17N	CC(C)(CC1=CC=CC=C1)NC	RXQCGGRTAILOIN-UHFFFAOYSA-N	No	2.4	163.136	0
10155149	2-Oxo-3-hydroxy-LSD			C20H25N3O3	CCN(CC)C(=O)C1CN(C2CC3(C4=C(C2=C1)C=CC=C4NC3=O)O)C	YSZSHHCNLVHCNV-VRORWYBRSA-N	No	0.3	355.19	0
53705398	2-methyl-3-methoxy-4-phenylbutyric acid			C12H16O3	CC(C(CC1=CC=CC=C1)OC)C(=O)O	BWVGRRPSIBTFCM-UHFFFAOYSA-N	No	2.2	208.11	0
6336846	Aluminium-nickel			AlNi	[Al].[Ni]	NPXOKRUENSOPAO-UHFFFAOYSA-N	Yes	NA	84.917	0
92097	Taraxerol	C08637		C30H50O	CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C)C	GGGUGZHBAOMSFJ-GADYQYKKSA-N	No	9.3	426.386	0
25242323	LTX 109			C43H69N11O3	CC(C)(C)C1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NCCC3=CC=CC=C3)NC(=O)C(CCCN=C(N)N)N)C(C)(C)C	ZVOYWSKEBVVLGW-ZDCRTTOTSA-N	No	4.9	787.558	0
5720	zaltoprofen	D01547		C17H14O3S	CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O	MUXFZBHBYYYLTH-UHFFFAOYSA-N	No	3.5	298.066	0
46199207	StemRegenin 1			C24H23N5OS	CC(C)N1C=NC2=C1N=C(N=C2NCCC3=CC=C(C=C3)O)C4=CSC5=CC=CC=C54	BGFHMYJZJZLMHW-UHFFFAOYSA-N	No	5.4	429.162	0
71714981	UM171			C25H27N9	CN1N=C(N=N1)C2=CC3=C(C=C2)C4=C(N3)N=C(N=C4NC5CCC(CC5)N)CC6=CC=CC=C6	AZXXGVPWWKWGAE-UHFFFAOYSA-N	No	4.5	453.239	0
33599	DIISODECYL PHTHALATE	C14578		C28H46O4	CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C	ZVFDTKUVRCTHQE-UHFFFAOYSA-N	No	10.6	446.34	0
122130071	Pseudolaric acid B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-MYGDSJFVSA-N	No	2.3	432.178	0
485181	Pseudolaric acid B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-VAFVZNMKSA-N	No	2.3	432.178	0
87810	Pyridine hydrobromide			C5H6BrN	C1=CC=NC=C1.Br	BBFCIBZLAVOLCF-UHFFFAOYSA-N	Yes	NA	158.968	0
92361	6-Hydroxybentazone			C10H12N2O4S	CC(C)N1C(=O)C2=C(C=CC(=C2)O)NS1(=O)=O	PVKWIOBXPPFARA-UHFFFAOYSA-N	No	2.4	256.052	0
92362	8-Hydroxybentazon			C10H12N2O4S	CC(C)N1C(=O)C2=C(C(=CC=C2)O)NS1(=O)=O	WJJLUCLOKVGHGK-UHFFFAOYSA-N	No	2.4	256.052	0
6918446	NPS-2143			C24H25ClN2O2	CC(C)(CC1=CC2=CC=CC=C2C=C1)NCC(COC3=C(C(=CC=C3)Cl)C#N)O	PZUJQWHTIRWCID-HXUWFJFHSA-N	No	5	408.16	0
51352361	Verubecestat	D10739		C17H17F2N5O3S	CC1(CS(=O)(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)F)F	YHYKUSGACIYRML-KRWDZBQOSA-N	No	0.6	409.102	0
66828839	Glecaprevir	D10814		C38H46F4N6O9S	CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5OCC=CC(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C	MLSQGNCUYAMAHD-ITNVBOSISA-N	No	4.6	838.298	0
58031952	Pibrentasvir	D10816		C57H65F5N10O8	CC(C(C(=O)N1CCCC1C2=NC3=C(N2)C=C(C(=C3)F)C4CCC(N4C5=CC(=C(C(=C5)F)N6CCC(CC6)C7=CC=C(C=C7)F)F)C8=CC9=C(C=C8F)N=C(N9)C1CCCN1C(=O)C(C(C)OC)NC(=O)OC)NC(=O)OC)OC	VJYSBPDEJWLKKJ-NLIMODCCSA-N	No	7.4	1112.491	0
25183872	Ixazomib	D10130		C14H19BCl2N2O4	B(C(CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O	MXAYKZJJDUDWDS-LBPRGKRZSA-N	No	NA	360.081	0
11138	Trimesic acid			C9H6O6	C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O	QMKYBPDZANOJGF-UHFFFAOYSA-N	No	0.5	210.016	0
164939	Kojibiose	C19632	HMDB0011742	C12H22O11	C(C1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O)O	PZDOWFGHCNHPQD-OQPGPFOOSA-N	No	-5	342.116	0
777	73-67-6	C01279		C6H9N3O	CC1=NC=C(C(=N1)N)CO	VUTBELPREDJDDH-UHFFFAOYSA-N	No	-0.1	139.075	0
5281787	Caffeic acid phenethyl ester	C10484		C17H16O4	C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O	SWUARLUWKZWEBQ-VQHVLOKHSA-N	No	4.2	284.105	0
111709	Bis(ethylphenyl)ether			C16H18O	C1=CC=C(C=C1)CCOCCC2=CC=CC=C2	AMOYMEBHYUTMKJ-UHFFFAOYSA-N	No	4	226.136	0
123683	IB-MECA	D10971		C18H19IN6O4	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O	HUJXGQILHAUCCV-MOROJQBDSA-N	No	0.9	510.051	0
16219380	GP-pNA, Chromogenic Substrate			C13H17ClN4O4	C1CC(N(C1)C(=O)CN)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-].Cl	VBBFIBMVFSUUBP-UHFFFAOYSA-N	Yes	NA	328.094	0
89440	Tonalid		HMDB0061860	C18H26O	CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C	DNRJTBAOUJJKDY-UHFFFAOYSA-N	No	5.3	258.198	0
6930	Versalide			C18H26O	CCC1=CC2=C(C=C1C(=O)C)C(CCC2(C)C)(C)C	KSEZPRJUTHMFGZ-UHFFFAOYSA-N	No	5.5	258.198	0
7732	p-Anisidine	C19326	HMDB0029300	C7H9NO	COC1=CC=C(C=C1)N	BHAAPTBBJKJZER-UHFFFAOYSA-N	No	0.9	123.068	0
20054959	UNII-80R70AS7M1			C17H22NO3+	CC(C)C1CC2=C(C3=C(C(=CC=C3)OC)[N+](=C2O1)C)OC	GUIBZZYABLMRRD-CQSZACIVSA-N	No	4	288.16	1
24765256	Vaniprevir			C38H55N5O9S	CCC1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC4CN3C(=O)C(NC(=O)OCC(CCCCC5=C6CN(CC6=CC=C5)C(=O)O4)(C)C)C(C)(C)C	KUQWGLQLLVFLSM-ONAXAZCASA-N	No	5.1	757.372	0
9958995	CDDO-Im			C34H43N3O3	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)N6C=CN=C6)C	ITFBYYCNYVFPKD-FMIDTUQUSA-N	No	6.5	541.33	0
5287541	Irosustat	D09915		C14H15NO5S	C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N	DSLPMJSGSBLWRE-UHFFFAOYSA-N	No	2.3	309.067	0
66577443	Fluorothymidine			C10H13FN2O5	CC1=CN(C(=O)NC1=O)C2(CC(C(O2)CO)O)F	MKXBOPXRKXGSTI-PJKMHFRUSA-N	No	-0.7	260.081	0
135413523	Sildenafil citrate	D02229		C28H38N6O11S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	DEIYFTQMQPDXOT-UHFFFAOYSA-N	Yes	NA	666.232	0
361057	Norloline			C7H13ClN2O	C1CN2CC3C(C2C1O3)N.Cl	PBFORKXJMMJVJC-UHFFFAOYSA-N	Yes	NA	176.072	0
73963	Cerium dioxide			CeO2	O=[Ce]=O	CETPSERCERDGAM-UHFFFAOYSA-N	No	NA	171.895	0
456199	PA-824	D10722		C14H12F3N3O5	C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F	ZLHZLMOSPGACSZ-NSHDSACASA-N	No	2.8	359.073	0
87246209	n-arachidonylethanolamine			C22H39NO	CCCCCC=CCC=CCC=CCC=CCCCCNCCO	LJKYKFRQAQCNIN-DOFZRALJSA-N	No	6	333.303	0
9903507	CHEMBL1807692			C12H19N3O4	C1CC(NC1)C(=O)NCC(=O)N2CCCC2C(=O)O	BRPMXFSTKXXNHF-IUCAKERBSA-N	No	-3	269.138	0
5388906	Bedaquiline	D09872		C32H31BrN2O2	CN(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O	QUIJNHUBAXPXFS-XLJNKUFUSA-N	No	7.2	554.157	0
20826504	8:2 FTCA			C10H2F17O2-	C(C(=O)[O-])C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	XTBXSCIWOVSSGB-UHFFFAOYSA-M	No	6.2	476.978	-1
102262243	8:2 FTUCA			C10HF16O2-	C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)[O-]	WHZXTVOEGZRRJM-OWOJBTEDSA-M	No	5.7	456.972	-1
102262244	7:3 FTCA			C10H4F15O2-	C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)[O-]	HLBRGVKRZQSQHB-UHFFFAOYSA-M	No	5.9	440.997	-1
1868	20315-68-8			C12H14N2O	COC1=CC2=C(C=C1)NC3=C2CCNC3	QYMDEOQLJUUNOF-UHFFFAOYSA-N	No	1.5	202.111	0
32480	Of 2443			C19H27ClN2O	CC[NH+](CC)CCN1C2=CC=CC=C2C3=C1C(=O)C(CC3)C.[Cl-]	VBGOTBIRGHDZCN-UHFFFAOYSA-N	Yes	NA	334.181	0
58460047	Doravirine	D10624		C17H11ClF3N5O3	CN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F	ZIAOVIPSKUPPQW-UHFFFAOYSA-N	No	2.1	425.05	0
160485	Toddalolactone			C16H20O6	CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O	GLWPLQBQHWYKRK-CYBMUJFWSA-N	No	1.4	308.126	0
5488186	urolithin A		HMDB0013695	C13H8O4	C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O	RIUPLDUFZCXCHM-UHFFFAOYSA-N	No	2.3	228.042	0
11567473	Finafloxacin	D10575		C20H19FN4O4	C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C#N)N4CC5C(C4)OCCN5)F)C(=O)O	FYMHQCNFKNMJAV-HOTGVXAUSA-N	No	-0.7	398.139	0
9852746	Paliperidone Palmitate			C39H57FN4O4	CCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C	VOMKSBFLAZZBOW-UHFFFAOYSA-N	No	10.1	664.436	0
6477182	ASC-J9			C23H24O6	COC1=C(C=C(C=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)O)OC	ZMGUKFHHNQMKJI-CIOHCNBKSA-N	No	4.6	396.157	0
10081437	Paeonilactone A	C17454		C10H14O4	CC1C2CC(=O)C(CC2OC1=O)(C)O	NODZICYHUGDVAM-IBNKKVAHSA-N	No	0.2	198.089	0
10375422	Paeonilactone B	C17455		C10H12O4	CC1(CC2C(CC1=O)C(=C)C(=O)O2)O	GFSTVWDPRTWASK-XSSZXYGBSA-N	No	0.1	196.074	0
107816	N-Acetyl-S-benzyl-L-cysteine			C12H15NO3S	CC(=O)NC(CSCC1=CC=CC=C1)C(=O)O	BJUXDERNWYKSIQ-NSHDSACASA-N	No	1.3	253.077	0
11170867	Dotatate			C65H90N14O19S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(C(C)O)C(=O)O)O	QVFLVLMYXXNJDT-CSBVGUNJSA-N	No	-9.3	1434.595	0
3081362	Telavancin			C80H106Cl2N11O27P	CCCCCCCCCCNCCNC1(CC(OC(C1O)C)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)C	ONUMZHGUFYIKPM-MXNFEBESSA-N	No	-2.1	1753.637	0
54758609	Neoagarotetraose			C24H38O19	C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)OC4C5COC4C(C(O5)OC6C(C(OC(C6O)O)CO)O)O)CO)O)O)O	XASQSRDYYCWSME-YGYOOBKXSA-N	No	-6.5	630.201	0
57327016	Lurbinectedin			C41H44N4O10S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=C(CCN7)C9=C(N8)C=CC(=C9)OC)C1=C(C(=C6OC(=O)C)C)OCO1)O)OC	YDDMIZRDDREKEP-HWTBNCOESA-N	No	3.9	784.278	0
11526038	Pemafibrate	D10711		C28H30N2O6	CCC(C(=O)O)OC1=CC=CC(=C1)CN(CCCOC2=CC=C(C=C2)OC)C3=NC4=CC=CC=C4O3	ZHKNLJLMDFQVHJ-RUZDIDTESA-N	No	6.2	490.21	0
9883	Hexafluoropropylene oxide			C3F6O	C1(C(O1)(F)F)(C(F)(F)F)F	PGFXOWRDDHCDTE-UHFFFAOYSA-N	No	2.1	165.985	0
5281430	BUDLEIN A	C09351		C20H22O7	CC=C(C)C(=O)OC1CC2(C(=O)C=C(O2)C(=CC3C1C(=C)C(=O)O3)CO)C	BMVJFNLJSZHNNS-ZXRHVTAXSA-N	No	1.2	374.137	0
5352006	Tuberin			C10H11NO2	COC1=CC=C(C=C1)C=CNC=O	SZCZSKMCTGEJKI-VOTSOKGWSA-N	No	1.9	177.079	0
66618112	thiol-maleimide			C8H5NO2S	C1=CSC(=C1)C2=CC(=O)NC2=O	AUDYZXNUHIIGRB-UHFFFAOYSA-N	No	0.7	179.004	0
6510	Trimethylolpropane			C6H14O3	CCC(CO)(CO)CO	ZJCCRDAZUWHFQH-UHFFFAOYSA-N	No	-0.8	134.094	0
91885554	Epclusa			C71H83FN11O17P	CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)COC.CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3	HCOFYZXVHCYVAU-OTBOHSEESA-N	Yes	NA	1411.569	0
67683363	Velpatasvir	D10806		C49H54N8O8	CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)COC	FHCUMDQMBHQXKK-CDIODLITSA-N	No	6.2	882.406	0
11177	MAGNESIUM STEARATE	D02189		C36H70MgO4	CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]	HQKMJHAJHXVSDF-UHFFFAOYSA-L	Yes	NA	590.512	0
355017	Dendrobine			C16H25NO2	CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C	RYAHJFGVOCZDEI-QFFGRMPASA-N	No	3	263.189	0
10221200	GET-73			C13H16F3NO2	COCCCC(=O)NCC1=CC=C(C=C1)C(F)(F)F	QLZOWJNFLXSDSH-UHFFFAOYSA-N	No	2.1	275.113	0
129829347	4-hydroxy-docosahexaenoic acid			C22H32O3	CCCCCCCCCC=CC=CC=CC=CC=C(C=CC(=O)O)O	VKJATMNWGJZHLR-UHFFFAOYSA-N	No	7.5	344.235	0
6506968	trans-Clovamide			C18H17NO7	C1=CC(=C(C=C1CC(C(=O)O)NC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	GPZFXSWMDFBRGS-UXONFWTHSA-N	No	1.8	359.101	0
6443790	UNII-WZC65G68KW			C18H17NO7	C1=CC(=C(C=C1CC(C(=O)O)NC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	GPZFXSWMDFBRGS-RYBZSIHZSA-N	No	1.8	359.101	0
65840	Colestilan			C7H11ClN2O	CC1=NC=CN1.C1C(O1)CCl	DEMLYXMVPJAVFU-UHFFFAOYSA-N	Yes	NA	174.056	0
3001860	dithiocarbamic acid		HMDB0061934	CH3NS2	C(=S)(N)S	DKVNPHBNOWQYFE-UHFFFAOYSA-N	No	0.3	92.971	0
3036111	Ga-Hbed-CC			C26H32N2O10	C1=CC(=C(C=C1CCC(=O)O)C(CCC(C2=C(C=CC(=C2)CCC(=O)O)O)NCC(=O)O)NCC(=O)O)O	DDNZVAQYZBXDOP-UHFFFAOYSA-N	No	-2.3	532.206	0
15488	Denatonium			C21H29N2O+	CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C	ZFQMTVNLDNXRNQ-UHFFFAOYSA-O	No	4.1	325.228	1
5321047	Atractylodin	C16918		C13H10O	CC=CC#CC#CC=CC1=CC=CO1	GRBKWAXRYIITKG-QFMFQGICSA-N	No	3.5	182.073	0
25108829	1093403-33-8			C26H24N6O2S2	CC1=C(SC(=N1)C2=CN=CC=C2)C(=O)NC3=CC=CC=C3C4=CN5C(=CSC5=N4)CN6CCOCC6	LAMQVIQMVKWXOC-UHFFFAOYSA-N	No	4.2	516.14	0
181508	38862-24-7			C7H7NO4	C=CC(=O)ON1C(=O)CCC1=O	YXMISKNUHHOXFT-UHFFFAOYSA-N	No	-0.2	169.038	0
47472	Butoconazole	"C08065;D07598"	HMDB0014777	C19H17Cl3N2S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl	SWLMUYACZKCSHZ-UHFFFAOYSA-N	No	6.4	410.018	0
467825	Ravuconazole	D02556		C22H17F2N5OS	CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O	OPAHEYNNJWPQPX-RCDICMHDSA-N	No	3.5	437.112	0
7180	Benzyl 4-hydroxybenzoate	"C14393;D07518"		C14H12O3	C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O	MOZDKDIOPSPTBH-UHFFFAOYSA-N	No	3.6	228.079	0
414130	propanediimidamide			C3H8N4	C(C(=N)N)C(=N)N	PVFQGWOQUCAAIX-UHFFFAOYSA-N	No	-1.6	100.075	0
449381	Oseltamivir acid			C14H24N2O4	CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O	NENPYTRHICXVCS-YNEHKIRRSA-N	No	-1.9	284.174	0
23683747	Acesulfame K			C4H4KNO4S	CC1=CC(=NS(=O)(=O)O1)[O-].[K+]	WBZFUFAFFUEMEI-UHFFFAOYSA-M	Yes	NA	200.95	0
70701426	ML355			C21H19N3O4S2	COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4S3	OWHBVKBNNRYMIN-UHFFFAOYSA-N	No	4.3	441.082	0
56841790	PF-3512676			C238H314N75O127P23S23	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC(=C1C)C(=O)NC(=C)N)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=NC1=O)N)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O	GUVMFDICMFQHSZ-UHFFFAOYSA-N	No	-6.6	7705.798	0
90362	Chromium nitride			CrN	N#[Cr]	CXOWYMLTGOFURZ-UHFFFAOYSA-N	No	NA	65.944	0
10130086	Zinc nitrite			N2O4Zn	N(=O)[O-].N(=O)[O-].[Zn+2]	HHIMNFJHTNVXBJ-UHFFFAOYSA-L	Yes	NA	155.915	0
24889392	Quizartinib	D09955		C29H32N6O4S	CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3	CVWXJKQAOSCOAB-UHFFFAOYSA-N	No	5.6	560.221	0
49852448	blood group A trisaccharide			C20H35NO15	CC1C(C(C(C(O1)OC2C(C(C(OC2O)CO)O)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O)O	HUMHYXGDUOGHTG-NCTIFWBYSA-N	No	-5.3	529.201	0
11234794	685898-44-6			C13H20Cl4N2O3	C1=CC(=CC=C1CC(C(=O)O)N)[N+](CCCl)(CCCl)[O-].Cl.Cl	GIGCDIVNDFQKRA-LTCKWSDVSA-N	Yes	NA	394.02	0
54685215	IOX2			C19H16N2O5	C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)O)O	CAOSCCRYLYQBES-UHFFFAOYSA-N	No	2.6	352.106	0
10924457	36913-39-0			C12H12IN	C[N+]1=CC=C(C=C1)C2=CC=CC=C2.[I-]	RFDFRDXIIKROAI-UHFFFAOYSA-M	Yes	NA	297.001	0
28133	Chlorauric acid			AuCl4H	[H+].Cl[Au-](Cl)(Cl)Cl	VDLSFRRYNGEBEJ-UHFFFAOYSA-K	Yes	NA	339.847	0
171036	Salute			C21H30F3N7O5S	CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-].CC(C)(C)C1=NN=C(N(C1=O)N)SC	ILHWFMRVROTIEU-UHFFFAOYSA-N	Yes	NA	549.198	0
91864458	79573-48-1			C20H23N7O7	CN1C(CN2C(=NC(=NC2=O)N)C1=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	AFIMZPFBSYESNQ-ABLWVSNPSA-N	No	-0.9	473.166	0
9869737	N-Desmethyl Imatinib		"HMDB0013862;HMDB0060621"	C28H29N7O	CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCNCC3)NC4=NC=CC(=N4)C5=CN=CC=C5	BQQYXPHRXIZMDM-UHFFFAOYSA-N	No	3	479.243	0
164735	sedoheptulose 1,7-bisphosphate	C00447	HMDB0060274	C7H16O13P2	C(C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O)OP(=O)(O)O	OKHXOUGRECCASI-SHUUEZRQSA-N	No	-6.1	370.007	0
68289	Sesamol	C10832	HMDB0033812	C7H6O3	C1OC2=C(O1)C=C(C=C2)O	LUSZGTFNYDARNI-UHFFFAOYSA-N	No	1.2	138.032	0
65206	25152-49-2			C26H26N2O3	CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)O)C)C	ZTKQHJHANLVEBM-UHFFFAOYSA-N	No	4.4	414.194	0
5280915	lipoxin B4	C06315	HMDB0005082	C20H32O5	CCCCCC(C(C=CC=CC=CC=CC(CCCC(=O)O)O)O)O	UXVRTOKOJOMENI-WLPVFMORSA-N	No	3.1	352.225	0
21962642	vanillyl mandelic acid			C16H16O5	COC1=C(C=CC(=C1)CC(C2=CC=CC=C2)(C(=O)O)O)O	TVZUXSRMYHHBOO-UHFFFAOYSA-N	No	2.2	288.1	0
10294510	Phosphine oxide, diphenyl-1-pyrenyl-			C28H19OP	C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3	DDDLSFKMACAIBQ-UHFFFAOYSA-N	No	7.2	402.117	0
94437	Pyrogallol Red			C19H12O8S	C1=CC=C2C(=C1)C3(C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O)OS2(=O)=O	KUQNCHZOCSYKOR-UHFFFAOYSA-N	No	2.1	400.025	0
10217	Dihydroberberine		HMDB0033524	C20H19NO4	COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2)OCO5)OC	FZAGOOYMTPGPGF-UHFFFAOYSA-N	No	3.5	337.131	0
5283213	8-Iso-PGE2		HMDB0005844	C20H32O5	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	XEYBRNLFEZDVAW-CLQOMRTCSA-N	No	2.8	352.225	0
21962134	dibenzodiazepine			C13H10N2	C1=CC=C2C(=C1)C=NNC3=CC=CC=C23	NZDVQIKGLZNHOC-UHFFFAOYSA-N	No	3	194.084	0
18409	DICYCLOHEXYLAMMONIUM NITRITE			C12H24N2O2	C1CCC(CC1)[NH2+]C2CCCCC2.N(=O)[O-]	ZFAKTZXUUNBLEB-UHFFFAOYSA-N	Yes	NA	228.184	0
91213358	PAR-1			C35H58N10O9	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)N	HIKQWJFKUWYBNJ-GSAYKZDLSA-N	No	-3.4	762.439	0
168114	8-Gingerol	C17495		C19H30O4	CCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O	BCIWKKMTBRYQJU-INIZCTEOSA-N	No	4.2	322.214	0
168115	10-Gingerol	C17496		C21H34O4	CCCCCCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O	AIULWNKTYPZYAN-SFHVURJKSA-N	No	5.3	350.246	0
54767916	Ombitasvir	D10576		C50H67N7O8	CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)C3CCC(N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	PIDFDZJZLOTZTM-KHVQSSSXSA-N	No	7.9	893.505	0
12409	NONACOSANE	C08384	HMDB0034288	C29H60	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	IGGUPRCHHJZPBS-UHFFFAOYSA-N	No	15.3	408.47	0
57336158	Vitacoxib			C16H14ClN3O2S	CC1=CC=C(C=C1)C2=C(N=CN2C3=NC=C(C=C3)S(=O)(=O)C)Cl	NSWKPXFHCORWAE-UHFFFAOYSA-N	No	3.2	347.05	0
233	hydrogen arsenate			AsHO4-2	O[As](=O)([O-])[O-]	DJHGAFSJWGLOIV-UHFFFAOYSA-L	No	NA	139.909	-2
12798	Diethadione			C8H13NO3	CCC1(COC(=O)NC1=O)CC	ORTYMGHCFWKXHO-UHFFFAOYSA-N	No	1.1	171.09	0
21599442	Bacopaside I			C46H74O20S	CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COS(=O)(=O)O)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C	SKFWOYHZBNAJGA-YAOMZRCFSA-N	No	1.1	978.449	0
6868	87-02-5			C10H9NO4S	C1=CC2=C(C=C(C=C2C=C1N)S(=O)(=O)O)O	KYARBIJYVGJZLB-UHFFFAOYSA-N	No	-0.9	239.025	0
107929	beta-Artether			C17H28O5	CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C	NLYNIRQVMRLPIQ-APPDHFLQSA-N	No	3.4	312.194	0
6610292	lactacystin			C15H24N2O7S	CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O	DAQAKHDKYAWHCG-RWTHQLGUSA-N	No	-0.3	376.13	0
91899078	RFRP-1			C64H96N18O12S	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)C(CCSC)N	BKSOTGJQINTOOF-FSHICYALSA-N	No	0.2	1340.718	0
9862248	Sobetirome	"C15618;D09381"		C20H24O4	CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCC(=O)O	QNAZTOHXCZPOSA-UHFFFAOYSA-N	No	4.9	328.167	0
73292	Fascaplysin			C18H11ClN2O	C1=CC=C2C(=C1)C3=C(N2)C4=[N+](C=C3)C5=CC=CC=C5C4=O.[Cl-]	PWUOOJVYZQILBG-UHFFFAOYSA-N	Yes	NA	306.056	0
9874825	5945-33-5			C39H34O8P2	CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(=O)(OC5=CC=CC=C5)OC6=CC=CC=C6	BQPNUOYXSVUVMY-UHFFFAOYSA-N	No	10.8	692.173	0
9832423	Vytorin			C49H59F2NO8	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C.C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O	PNAMDJVUJCJOIX-IUNFJCKHSA-N	Yes	NA	827.421	0
31283	Ethyl tetradecanoate		HMDB0034153	C16H32O2	CCCCCCCCCCCCCC(=O)OCC	MMKRHZKQPFCLLS-UHFFFAOYSA-N	No	6.7	256.24	0
12366	ETHYL PALMITATE		HMDB0029811	C18H36O2	CCCCCCCCCCCCCCCC(=O)OCC	XIRNKXNNONJFQO-UHFFFAOYSA-N	No	7.8	284.272	0
8122	ETHYL STEARATE		HMDB0034156	C20H40O2	CCCCCCCCCCCCCCCCCC(=O)OCC	MVLVMROFTAUDAG-UHFFFAOYSA-N	No	8.9	312.303	0
26397	Ethyl heptadecanoate			C19H38O2	CCCCCCCCCCCCCCCCC(=O)OCC	KNXMUFRWYNVISA-UHFFFAOYSA-N	No	8.4	298.287	0
71124	Sulbutiamine			C32H46N8O6S2	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCOC(=O)C(C)C)C	CKHJPWQVLKHBIH-UHFFFAOYSA-N	No	2.7	702.298	0
133402	80186-81-8		HMDB0002169	C6H13NO2S	CC(CSCCN)C(=O)O	UFRVABODKAYFCB-UHFFFAOYSA-N	No	-2.3	163.067	0
151433	S-(2-Carboxypropyl)cysteine			C7H13NO4S	CC(CSCC(C(=O)O)N)C(=O)O	QSPWUNSFUXUUDG-AKGZTFGVSA-N	No	-2.6	207.057	0
175510	N-Acetyl-S-(2-carboxypropyl)cysteine			C9H15NO5S	CC(CSCC(C(=O)O)NC(=O)C)C(=O)O	NCVHUCCOTCVUCB-MSZQBOFLSA-N	No	-0.1	249.067	0
5315892	cinnamyl alcohol	C02394	HMDB0029698	C9H10O	C1=CC=C(C=C1)C=CCO	OOCCDEMITAIZTP-QPJJXVBHSA-N	No	1.9	134.073	0
5311028	Bimu 8			C19H27ClN4O2	CC(C)N1C2=CC=CC=C2N(C1=O)C(=O)NC3CC4CCC(C3)N4C.Cl	NQYXXIUVFVOJCX-XZPOUAKSSA-N	Yes	NA	378.182	0
5020115	morpholinium			C4H10NO+	C1COCC[NH2+]1	YNAVUWVOSKDBBP-UHFFFAOYSA-O	No	-0.9	88.076	1
16219440	dialphaGal			C12H22O11	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	QIGJYVCQYDKYDW-SDOYDPJRSA-N	No	-4.2	342.116	0
193384	08/01/4075			C19H30O3	CCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC	BCIBKWCJOCMBSI-UHFFFAOYSA-N	No	6.4	306.219	0
71291068	CPI-203			C19H18ClN5OS	CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)N)C4=CC=C(C=C4)Cl)C	QECMENZMDBOLDR-AWEZNQCLSA-N	No	2.9	399.092	0
16114404	JMV2959			C30H32N6O2	COC1=CC=C(C=C1)CN2C(=NN=C2C(CC3=CNC4=CC=CC=C43)NC(=O)CN)CCC5=CC=CC=C5	OZSZELOMMMKWTM-HHHXNRCGSA-N	No	3.6	508.259	0
22206	Terbuthylazine	C18810		C9H16ClN5	CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C	FZXISNSWEXTPMF-UHFFFAOYSA-N	No	3.1	229.109	0
18318800	chloro-triazine			C3H2ClN3	C1=CN=NN=C1Cl	RTNUTCOTGVKVBR-UHFFFAOYSA-N	No	0.3	114.994	0
71316600	183658-27-7			C15H18Br4O2	CCCCC(CC)COC(=O)C1=CC(=C(C(=C1Br)Br)Br)Br	HVDXCGSGEQKWGB-UHFFFAOYSA-N	No	7.7	549.8	0
132594557	EH-TBB			C22H30Br4O4	CCCCC(C)COC(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OCC(C)CCCC	AWERUTRMKVOXAA-UHFFFAOYSA-N	No	9.9	677.884	0
11978813	BREXPIPRAZOLE	D10309		C25H27N3O2S	C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4	ZKIAIYBUSXZPLP-UHFFFAOYSA-N	No	4.7	433.182	0
44256485	UNII-N22UPQ09R0			C25H27N3O3S	C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CS(=O)C5=CC=C4	VJYXYAVCCLPIPM-UHFFFAOYSA-N	No	3.1	449.177	0
10220941	3230-94-2	D08303		C9H19N3O6	C(CC(C(=O)O)N)CN.C(C(C(=O)O)N)C(=O)O	IXUZXIMQZIMPSQ-ZBRNBAAYSA-N	Yes	NA	265.127	0
2726015	CCG-1423			C18H13ClF6N2O3	CC(C(=O)NC1=CC=C(C=C1)Cl)ONC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F	DSMXVSGJIDFLKP-UHFFFAOYSA-N	No	4.9	454.052	0
123577	78560-44-8			C10H4Cl3F17Si	C(C[Si](Cl)(Cl)Cl)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	VIFIHLXNOOCGLJ-UHFFFAOYSA-N	No	NA	579.888	0
9960925	EC-18			C39H70O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)CCCCCCCC=CCC=CCCCCC	GAKUNXBDVGLOFS-DUZKARGPSA-N	No	14.1	634.517	0
68289010	Savolitinib	D11139		C17H15N9	CC(C1=CN2C=CN=C2C=C1)N3C4=NC(=CN=C4N=N3)C5=CN(N=C5)C	XYDNMOZJKOGZLS-NSHDSACASA-N	No	1.5	345.145	0
68294	2-Amino-1,3-propanediol			C3H9NO2	C(C(CO)N)O	KJJPLEZQSCZCKE-UHFFFAOYSA-N	No	-2	91.063	0
148201	Tariquidar	D06008		C38H38N4O6	COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4NC(=O)C5=CC6=CC=CC=C6N=C5)OC)OC)OC	LGGHDPFKSSRQNS-UHFFFAOYSA-N	No	6.1	646.279	0
5274591	Isoliensinine			C37H42N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC	AJPXZTKPPINUKN-FIRIVFDPSA-N	No	6.4	610.304	0
10152654	Odanacatib	D08955		C25H27F4N3O3S	CC(C)(CC(C(=O)NC1(CC1)C#N)NC(C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)F	FWIVDMJALNEADT-SFTDATJTSA-N	No	4.1	525.171	0
155692	Spinosin	C17834		C28H32O15	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O	VGGSULWDCMWZPO-ODEMIOGVSA-N	No	-1.1	608.174	0
21597353	6'''-Feruloylspinosin	C17836		C38H40O18	COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O	WZAXZHIVHPRTIU-IHIXZLSHSA-N	No	0.7	784.221	0
159373	Neodymium oxide			Nd2O3	[O-2].[O-2].[O-2].[Nd+3].[Nd+3]	PLDDOISOJJCEMH-UHFFFAOYSA-N	Yes	NA	333.803	0
6918182	Strontium ranelate			C12H6N2O8SSr2	C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Sr+2].[Sr+2]	XXUZFRDUEGQHOV-UHFFFAOYSA-J	Yes	NA	513.796	0
54767229	Verinurad	D11129		C20H16N2O2S	CC(C)(C(=O)O)SC1=C(C=NC=C1)C2=CC=C(C3=CC=CC=C32)C#N	YYBOLPLTQDKXPM-UHFFFAOYSA-N	No	4.1	348.093	0
1598	524-95-8	C20698		C14H16BNO	B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN	BLZVCIGGICSWIG-UHFFFAOYSA-N	No	NA	225.132	0
74581	4-Phenylthiazole			C9H7NS	C1=CC=C(C=C1)C2=CSC=N2	KXCQDIWJQBSUJF-UHFFFAOYSA-N	No	2.6	161.03	0
25265312	1144035-53-9			C22H21Cl2N3O5	C1CN(CCN1CCC(=O)C2=CC3=C(C=C2)NC(=O)O3)C(=O)OCC4=CC(=CC(=C4)Cl)Cl	JMSUDQYHPSNBSN-UHFFFAOYSA-N	No	3.2	477.086	0
90420193	GLPG1690			C30H33FN8O2S	CCC1=C(N2C=C(C=C(C2=N1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)C5=NC(=C(S5)C#N)C6=CC=C(C=C6)F	REQQVBGILUTQNN-UHFFFAOYSA-N	No	4.8	588.243	0
447527	RU83876			C30H35N3O9P2	CC(=O)NC(CC1=CC(=C(C=C1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4	WCMLXBUNHNAMNH-UIOOFZCWSA-N	No	0.5	643.185	0
53317097	TTA-A2			C20H21F3N2O2	CC(C1=NC=C(C=C1)OCC(F)(F)F)NC(=O)CC2=CC=C(C=C2)C3CC3	GEYDMBNDOVPFJL-CYBMUJFWSA-N	No	4	378.156	0
5282402	OLOPATADINE HCl	D01192		C21H24ClNO3	CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl	HVRLZEKDTUEKQH-NOILCQHBSA-N	Yes	NA	373.144	0
134827706	Gly-Pro-Gly-Asn-p-Tyr-Gly-Ala			C27H39N8O13P	CC(C(=O)O)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C2CCCN2C(=O)CN	DVYHEOSARYEXPE-QZHFEQFPSA-N	No	-7	714.237	0
656411	Heptamethine cyanine			C32H36ClN2+	CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4C)(C)C)CCC3)Cl)C)C	GDIYMWAMJKRXRE-UHFFFAOYSA-N	No	7.4	483.257	1
15942714	Meproscillarin			C31H44O8	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC	RKWPZPDLTYBKCL-RVZGXXANSA-N	No	2.4	544.304	0
3081361	Vandetanib	D06407		C22H24BrFN4O2	CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC	UHTHHESEBZOYNR-UHFFFAOYSA-N	No	4.9	474.107	0
5329048	N-Desmethyl vandetanib		HMDB0060835	C21H22BrFN4O2	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Br)F)OCC4CCNCC4	HTCPERSEGREUFC-UHFFFAOYSA-N	No	4.5	460.091	0
5317025	Linarin			C28H32O14	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O	YFVGIJBUXMQFOF-PJOVQGMDSA-N	No	-0.5	592.179	0
76675	UNII-JZ7CEV4HPK			C28H20N2Na2O10S2	CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)NC5=C(C=C(C=C5)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	LSOBEVFVUSIMGA-UHFFFAOYSA-L	Yes	NA	654.035	0
10352692	fluoro-d-glucose			C6H11FO6	C(C(C(C(C(C(=O)F)O)O)O)O)O	IJPVCOQVFLNLAP-SQOUGZDYSA-N	No	-2.9	198.054	0
5312738	10-Hydroxy-2-decenoic acid			C10H18O3	C(CCCC=CC(=O)O)CCCO	QHBZHVUGQROELI-SOFGYWHQSA-N	No	2.2	186.126	0
22833503	Emamectin benzoate			C56H81NO15	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)[NH2+]C)OC)OC)C)C.C1=CC=C(C=C1)C(=O)[O-]	GCKZANITAMOIAR-XWVCPFKXSA-N	Yes	NA	1007.561	0
2733504	Diphenyleneiodonium chloride			C12H8ClI	C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2.[Cl-]	FCFZKAVCDNTYID-UHFFFAOYSA-M	Yes	NA	313.936	0
16202164	DGAT-1 inhibitor 2			C24H28N4O3	CC1(C(=NC2=C(N=CN=C2O1)N)C3=CC=C(C=C3)C45CCC(CC4)(CC5)CC(=O)O)C	VGPKUACRBMPJLF-UHFFFAOYSA-N	No	4.4	420.216	0
9865421	701232-20-4			C22H26N4O3	CC1(C(=NC2=C(N=CN=C2O1)N)C3=CC=C(C=C3)C4CCC(CC4)CC(=O)O)C	FUIYMYNYUHVDPT-UHFFFAOYSA-N	No	3.7	394.2	0
4424653	102029-74-3		HMDB0059787	C44H61N7O11	CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N	ADBHAJDGVKLXHK-UHFFFAOYSA-N	No	0.7	863.443	0
25221466	Gluten Exorphin C			C29H45N5O8	CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)N	QFRLEUJNZXTNTR-YYOLRRQBSA-N	No	-1.2	591.327	0
3479160	4-ethenylbenzenesulfonate			C8H7O3S-	C=CC1=CC=C(C=C1)S(=O)(=O)[O-]	MAGFQRLKWCCTQJ-UHFFFAOYSA-M	No	2	183.012	-1
3035180	34272-64-5			C6H7NO2S2	CC1=C(SC(=S)N1)CC(=O)O	KYBOCQHDFLVQIB-UHFFFAOYSA-N	No	0.7	188.992	0
3033839	Calcium sulfate hemihydrate	C17258		Ca2H2O9S2	O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ca+2].[Ca+2]	ZOMBKNNSYQHRCA-UHFFFAOYSA-J	Yes	NA	289.839	0
3446488	perfluorodecanesulfonate			C10F21O3S-	C(C(C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	HYWZIAVPBSTISZ-UHFFFAOYSA-M	No	6.3	598.923	-1
70848	2,2':6',2''-Terpyridine			C15H11N3	C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3	DRGAZIDRYFYHIJ-UHFFFAOYSA-N	No	2.4	233.095	0
731146	439108-15-3			C12H11ClN2O3	C1=CC(=CC=C1C2=NOC(=N2)CCCC(=O)O)Cl	ROMPPAWVATWIKR-UHFFFAOYSA-N	No	2.6	266.046	0
3010818	Telaprevir	D09012	HMDB0015616	C36H53N7O6	CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5	BBAWEDCPNXPBQM-GDEBMMAJSA-N	No	4.2	679.406	0
73285	Isoalantolactone	C09484		C15H20O2	CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C	CVUANYCQTOGILD-QVHKTLOISA-N	No	3.4	232.146	0
79392	2-Propanesulfonic acid			C3H8O3S	CC(C)S(=O)(=O)O	HNDXKIMMSFCCFW-UHFFFAOYSA-N	No	-0.1	124.019	0
9915743	Neratinib	D08950		C30H29ClN6O3	CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C	JWNPDZNEKVCWMY-VQHVLOKHSA-N	No	4.9	556.199	0
12338093	Alloxan tetrahydrate			C4H10N2O8	C1(=O)C(=O)NC(=O)NC1=O.O.O.O.O	JJROYYCRHFNFNC-UHFFFAOYSA-N	Yes	NA	214.044	0
135565903	Opicapone			C15H10Cl2N4O6	CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]	ASOADIZOVZTJSR-UHFFFAOYSA-N	No	3.4	411.998	0
11213350	(20S)-Protopanaxadiol	C20715		C30H52O3	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C	PYXFVCFISTUSOO-HKUCOEKDSA-N	No	7.2	460.392	0
9918692	ginsenoside F2	C20779		C42H72O13	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C	SWIROVJVGRGSPO-JBVRGBGGSA-N	No	4	784.497	0
10073773	UNII-8XZ281AO3G			C21H24BrN3O3S	CN1CCN(CC1)CC2=CN(C3=C2C=C(C=C3)OC)S(=O)(=O)C4=CC=CC=C4Br	GWCYPEHWIZXYFZ-UHFFFAOYSA-N	No	3.5	477.072	0
124062	Rubiadin	C10402		C15H10O4	CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O	IRZTUXPRIUZXMP-UHFFFAOYSA-N	No	3.1	254.058	0
25157143	ASPIRIN EUGENOL ESTER			C19H18O5	CC(=O)OC1=CC=CC=C1C(=O)OC2=C(C=C(C=C2)CC=C)OC	PVMKDHNAJBHURS-UHFFFAOYSA-N	No	3.9	326.115	0
1550607	Auraptene		HMDB0034054	C19H22O3	CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C	RSDDHGSKLOSQFK-RVDMUPIBSA-N	No	5.3	298.157	0
71361401	triethylaminephosphate			C6H18NO4P	CC[NH+](CC)CC.OP(=O)(O)[O-]	UNXNGGMLCSMSLH-UHFFFAOYSA-N	Yes	NA	199.097	0
78960	Imidazo[1,2-a]pyridine			C7H6N2	C1=CC2=NC=CN2C=C1	UTCSSFWDNNEEBH-UHFFFAOYSA-N	No	1.8	118.053	0
98118	Aurantiol			C18H27NO3	CC(CCCC(C)(C)O)CC=NC1=CC=CC=C1C(=O)OC	BFBPISPWJZMWJN-UHFFFAOYSA-N	No	3.3	305.199	0
6328657	Ceftiofur	D07657		C19H17N5O7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O	ZBHXIWJRIFEVQY-IHMPYVIRSA-N	No	0.2	523.029	0
5387181	Quinocetone			C18H14N2O3	CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)C=CC3=CC=CC=C3	IOKWXGMNRWVQHX-VAWYXSNFSA-N	No	2.4	306.1	0
11851183	2(1H)-Pyridinone, 1-(3-fluorophenyl)-5-methyl-			C12H10FNO	CC1=CN(C(=O)C=C1)C2=CC(=CC=C2)F	JDZYVVUJIQYGRX-UHFFFAOYSA-N	No	2	203.075	0
10458325	Tesevatinib			C24H25Cl2FN4O2	CN1CC2CC(CC2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Cl)Cl)F)OC	HVXKQKFEHMGHSL-GOOCMWNKSA-N	No	5.8	490.134	0
57379345	ceritinib	D10551		C28H36ClN5O3S	CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl	VERWOWGGCGHDQE-UHFFFAOYSA-N	No	6.4	557.223	0
5311502	xestospongin c			C28H50N2O2	C1CCCC2CCN3CCCC(C3O2)CCCCCCC4CCN5CCCC(C5O4)CC1	PQYOPBRFUUEHRC-MUJQFDPKSA-N	No	7.4	446.387	0
129653681	ammonia glutamate			C5H8N2O4	C1CC(=O)ONOC(=O)C1N	IJCBVRHEMHGZLK-GSVOUGTGSA-N	No	-0.8	160.048	0
85076954	Calcium fructoborate			C24H40B2CaO24	[B-]12(OC3C(C(OC3(O1)CO)CO)O)OC4C(C(OC4(O2)CO)CO)O.[B-]12(OC3C(C(OC3(O1)CO)CO)O)OC4C(C(OC4(O2)CO)CO)O.[Ca+2]	HRSMKOBEJUELDV-UHFFFAOYSA-N	Yes	NA	774.172	0
3086576	Zilpaterol			C14H19N3O2	CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O	ZSTCZWJCLIRCOJ-DGCLKSJQSA-N	No	0.5	261.148	0
11507658	Zilpaterol hydrochloride			C14H20ClN3O2	CC(C)NC1CCN2C3=C(C1O)C=CC=C3NC2=O.Cl	GIEFXLLRTJNFGT-LOCPCMAASA-N	Yes	NA	297.124	0
14010333	Ractopamine hydrochloride	D05691		C18H24ClNO3	CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O.Cl	JHGSLSLUFMZUMK-UHFFFAOYSA-N	Yes	NA	337.144	0
129664670	oleylcarnitine			C25H49NO3	CCCCCCCCC=CCCCCCCCCC(CC(=O)[O-])(C[N+](C)(C)C)O	SWTDXIJDMQFXLC-SEYXRHQNSA-N	No	8.1	411.371	0
5281515	BETA-CARYOPHYLLENE	C09629	HMDB0036792	C15H24	CC1=CCCC(=C)C2CC(C2CC1)(C)C	NPNUFJAVOOONJE-GFUGXAQUSA-N	No	4.4	204.188	0
5281520	Humulene	C09684		C15H24	CC1=CCC(C=CCC(=CCC1)C)(C)C	FAMPSKZZVDUYOS-HRGUGZIWSA-N	No	4.5	204.188	0
132472706	Humanin G			C118H202N34O31S2	CCC(C)C(C(=NC(CC(=O)O)C(=NC(CC(C)C)C(=O)N1CCCC1C(=NC(C(C)C)C(=NC(CCCCN)C(=NC(CCCNC(=N)N)C(=NC(CCCNC(=N)N)C(=NC(C)C(=O)O)O)O)O)O)O)O)O)N=C(C(CCC(=O)O)N=C(CN=C(C(C(C)O)N=C(C(CC(C)C)N=C(C(CC(C)C)N=C(C(CC(C)C)N=C(C(CC(C)C)N=C(C(CS)N=C(C(CO)N=C(C(CC2=CC=CC=C2)N=C(CN=C(C(CCCNC(=N)N)N=C(C3CCCN3C(=O)C(C)N=C(C(CCSC)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O	WUYRHUFIUFJVQU-XJUNAYMOSA-N	No	5.1	2656.475	0
91500	Indium arsenide			AsIn	[As]#[In]	RPQDHPTXJYYUPQ-UHFFFAOYSA-N	No	NA	189.825	0
71722059	MJN110			C22H21Cl2N3O4	C1CC(=O)N(C1=O)OC(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl	BEADRWVIFHOSGN-UHFFFAOYSA-N	No	3.5	461.091	0
10048368	UNII-VF232WE742			C18H23FINO2	COC(=O)C1C2CCC(N2CCCF)CC1C3=CC=C(C=C3)I	HXWLAJVUJSVENX-HZMVEIRTSA-N	No	4	431.076	0
90693053	916977-43-0			C60H98N16O20S	CC(C)CC(C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)N	RJEAEIUDNCLZNN-VUZGFOMDSA-N	No	-9.1	1394.686	0
10223146	Jte 013			C17H19Cl2N7O	CC1=NN(C2=C1C(=CC(=N2)NNC(=O)NC3=CC(=NC(=C3)Cl)Cl)C(C)C)C	RNSLRQNDXRSASX-UHFFFAOYSA-N	No	4.4	407.103	0
5329106	Toceranib	D08503		C22H25FN4O2	CC1=C(NC(=C1C(=O)NCCN2CCCC2)C)C=C3C4=C(C=CC(=C4)F)NC3=O	SRSGVKWWVXWSJT-ATVHPVEESA-N	No	2.4	396.196	0
16034840	Toceranib phosphate	D08544		C22H28FN4O6P	CC1=C(NC(=C1C(=O)NCCN2CCCC2)C)C=C3C4=C(C=CC(=C4)F)NC3=O.OP(=O)(O)O	AOORBROPMMRREB-HBPAQXCTSA-N	Yes	NA	494.173	0
25154249	Afoxolaner	D10361		C26H17ClF9N3O3	C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F	OXDDDHGGRFRLEE-UHFFFAOYSA-N	No	6.7	625.081	0
101293601	Diospyros			C22H18O4	CC1=C(C(=C2C(=C1)C=CC=C2O)O)C3=C(C=C4C=CC=C(C4=C3O)O)C	HYXJAVXHSQPNCA-UHFFFAOYSA-N	No	6.5	346.121	0
37807	37680-73-2			C12H5Cl5	C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl	LAHWLEDBADHJGA-UHFFFAOYSA-N	No	6.5	325.88	0
53036	2,3,4,4',5-PENTACHLOROBIPHENYL	C18117		C12H5Cl5	C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl	SXZSFWHOSHAKMN-UHFFFAOYSA-N	No	7	325.88	0
47650	2,3',4,4',5'-Pentachlorobiphenyl	C18119		C12H5Cl5	C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl	YAHNWSSFXMVPOU-UHFFFAOYSA-N	No	6.9	325.88	0
50891	2,3,3',4,4',5'-HEXACHLOROBIPHENYL	C18121		C12H4Cl6	C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl	YTWXDQVNPCIEOX-UHFFFAOYSA-N	No	7.6	359.841	0
40479	2,3',4,4',5,5'-Hexachlorobiphenyl	C18122		C12H4Cl6	C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl	AZXHAWRMEPZSSV-UHFFFAOYSA-N	No	7.5	359.841	0
38306	2,3,3',4,4',5,5'-HEPTACHLOROBIPHENYL	C18123		C12H3Cl7	C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	XUAWBXBYHDRROL-UHFFFAOYSA-N	No	8.1	393.802	0
16495	2,2',3,3',5,5',6,6'-OCTACHLOROBIPHENYL			C12H2Cl8	C1=C(C(=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl	JPOPEORRMSDUIP-UHFFFAOYSA-N	No	7.7	429.761	0
51043	3,4,4',5-TETRACHLOROBIPHENYL	C18114		C12H6Cl4	C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl	BHWVLZJTVIYLIV-UHFFFAOYSA-N	No	6.6	291.919	0
70139	2,4,5,6-Tetrachloro-m-xylene			C8H6Cl4	CC1=C(C(=C(C(=C1Cl)Cl)Cl)C)Cl	NTUBJKOTTSFEEV-UHFFFAOYSA-N	No	5.2	243.919	0
86278334	Dalazatide			C184H296N57O55PS7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC5=CC=CC=C5)CO)CC(C)C)CCCNC(=N)N)CC6=CC=C(C=C6)O)CCCCN)CCSC)CO)CC7=CNC=N7)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)O)C)CC8=CC=CC=C8)CCC(=O)N)C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)(N(C(=O)C)C(=O)C(CC9=CC=C(C=C9)OP(=O)(O)O)N)OCCOCCN)C(=O)N)C(C)O)C(C)O)CCCCN)CCCNC(=N)N)CCCNC(=N)N)CO)CCCCN)C(C)CC)C(C)O)CC(=O)O	GORAHSAIYZMTHZ-LBFSFEBVSA-N	No	-16.9	4439.993	0
129629376	melatonin sulfate			C13H14N2O6S	CC(=O)NCCC1=C2N(C3=C1C=C(C=C3)OC)OS(=O)(=O)O2	VAAMFQPVQQUECB-UHFFFAOYSA-N	No	1.8	326.057	0
27281550	266360-55-8			C11H11F2NO3	CC(=O)NC(CC1=C(C=CC(=C1)F)F)C(=O)O	WJRDSRFBLPWNBZ-SNVBAGLBSA-N	No	1.3	243.071	0
643961	PI(3,5)P2			C41H81O19P3	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC	UZMPYXSDDZXMAI-OHKKONBVSA-N	No	8	970.458	0
6857403	Phosphatidylinositol 3-phosphate		HMDB0003850	C11H20O16P2	C(C(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)C(=O)O)C(=O)O	YKMGQFUXYYTRLF-SLJXNWFNSA-N	No	-6.3	470.023	0
159997	Umaform LV 3			C8H12N2O2	C=O.C1=CC=CC=C1.C(=O)(N)N	GRMUPWPOPOBSGO-UHFFFAOYSA-N	Yes	NA	168.09	0
2734223	64697-40-1			C12H23ClN2	CCCCCCCCN1C=C[N+](=C1)C.[Cl-]	OXFBEEDAZHXDHB-UHFFFAOYSA-M	Yes	NA	230.155	0
150905	Indium oxide			In2O3	[O-2].[O-2].[O-2].[In+3].[In+3]	PJXISJQVUVHSOJ-UHFFFAOYSA-N	Yes	NA	277.793	0
45138674	Letermovir	D10801		C29H28F4N4O4	COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C(=CC=C3)F)N=C2N4CCN(CC4)C5=CC(=CC=C5)OC)CC(=O)O	FWYSMLBETOMXAG-QHCPKHFHSA-N	No	4.6	572.205	0
49806720	Alectinib	D10542		C30H34N4O2	CCC1=C(C=C2C(=C1)C(=O)C3=C(C2(C)C)NC4=C3C=CC(=C4)C#N)N5CCC(CC5)N6CCOCC6	KDGFLJKFZUIJMX-UHFFFAOYSA-N	No	5.2	482.268	0
56841626	Betalains			C24H26N2O13	C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	DHHFDKNIEVKVKS-MLZDZRTESA-N	No	-0.9	550.143	0
11656518	RAF265			C24H16F6N6O	CN1C2=C(C=C(C=C2)OC3=CC(=NC=C3)C4=NC=C(N4)C(F)(F)F)N=C1NC5=CC=C(C=C5)C(F)(F)F	YABJJWZLRMPFSI-UHFFFAOYSA-N	No	5.4	518.129	0
11953153	Gemigliptin	D10502		C18H19F8N5O2	C1CC(CN(C1=O)CC(CC(=O)N2CCC3=C(C2)N=C(N=C3C(F)(F)F)C(F)(F)F)N)(F)F	ZWPRRQZNBDYKLH-VIFPVBQESA-N	No	0.7	489.141	0
15606394	AFATINIB DIMALEATE	D09733		C32H33ClFN5O11	CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	USNRYVNRPYXCSP-JUGPPOIOSA-N	Yes	NA	717.185	0
44558883	Vinorelbine tartrate			C53H66N4O20	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	CILBMBUYJCWATM-HGBQGYOLSA-N	Yes	NA	1078.427	0
6420157	GEMCITABINE DIPHOSPHATE		HMDB0060639	C9H13F2N3O10P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)(F)F	FRQISCZGNNXEMD-QPPQHZFASA-N	No	-4.1	423.004	0
74280	Indole-5-carboxylic acid			C9H7NO2	C1=CC2=C(C=CN2)C=C1C(=O)O	IENZCGNHSIMFJE-UHFFFAOYSA-N	No	1.5	161.048	0
9913767	Selexipag	D09994		C26H32N4O4S	CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3	QXWZQTURMXZVHJ-UHFFFAOYSA-N	No	3.8	496.214	0
24518	ZINC NITRATE			N2O6Zn	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Zn+2]	ONDPHDOFVYQSGI-UHFFFAOYSA-N	Yes	NA	187.905	0
12749	2-METHYLIMIDAZOLE	C19261		C4H6N2	CC1=NC=CN1	LXBGSDVWAMZHDD-UHFFFAOYSA-N	No	0.2	82.053	0
10658	Angelicin	C09060	HMDB0033930	C11H6O3	C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3	XDROKJSWHURZGO-UHFFFAOYSA-N	No	2	186.032	0
6918584	Sugammadex	D05940		C72H104Na8O48S8	C(CSCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	KMGKABOMYQLLDJ-VKHHSAQNSA-F	Yes	NA	2176.264	0
73401	Marrubiin	C09128		C20H28O4	CC1CC2C3C(CCCC3(C1(CCC4=COC=C4)O)C)(C(=O)O2)C	HQLLRHCTVDVUJB-OBHOOXMTSA-N	No	3.7	332.199	0
15518147	UNII-1IIY9GZY9U			C69H94N14O17S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)NC(=O)C(CC6=CC=CC=C6)NC(=O)CN7CCN(CCN(CCN(CC7)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O	PZCJTYVWTGPGOH-OKVMNLLFSA-N	No	-5.6	1454.636	0
5701	xestospongin c			C28H50N2O2	C1CCCC2CCN3CCCC(C3O2)CCCCCCC4CCN5CCCC(C5O4)CC1	PQYOPBRFUUEHRC-UHFFFAOYSA-N	No	7.4	446.387	0
3585266	8-Methoxyquinolin-2(1H)-one			C10H9NO2	COC1=CC=CC2=C1NC(=O)C=C2	CRFVOPJWKSACNO-UHFFFAOYSA-N	No	1.3	175.063	0
24806573	Antofloxacin			C18H21FN4O4	CC1COC2=C(C(=C(C3=C2N1C=C(C3=O)C(=O)O)N)F)N4CCN(CC4)C	MHFCVNDHFSOKMK-VIFPVBQESA-N	No	-1.1	376.155	0
52999	METSULFURON-METHYL	C10946		C14H15N5O6S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	RSMUVYRMZCOLBH-UHFFFAOYSA-N	No	1.5	381.074	0
8723	2-METHYL-1-BUTANOL		HMDB0031527	C5H12O	CCC(C)CO	QPRQEDXDYOZYLA-UHFFFAOYSA-N	No	1.2	88.089	0
5048409	150206-15-8			C29H19NO11	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC(=C5)C(=O)ON6C(=O)CCC6=O)C(=O)O3	JGPOSNWWINVNFV-UHFFFAOYSA-N	No	2.6	557.096	0
479167	APELIN-12			C64H103N21O14S	CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCSC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N	KIODTAJAFBDDGP-TZIGXLGFSA-N	No	-5.6	1421.771	0
15460	Diphenyl diselenide			C12H10Se2	C1=CC=C(C=C1)[Se][Se]C2=CC=CC=C2	YWWZCHLUQSHMCL-UHFFFAOYSA-N	No	NA	313.911	0
44462760	Dabrafenib	D10064		C23H20F3N5O2S2	CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F	BFSMGDJOXZAERB-UHFFFAOYSA-N	No	4.8	519.101	0
6918456	Prasugrel		HMDB0015625	C20H20FNO3S	CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4	DTGLZDAWLRGWQN-UHFFFAOYSA-N	No	3.6	373.115	0
22880284	L-ARGININE NITRATE			C6H15N5O5	C(CC(C(=O)O)N)CN=C(N)N.[N+](=O)(O)[O-]	AKGJKCZYBKGMIK-WCCKRBBISA-N	Yes	NA	237.107	0
16130511	BMAP-27			C158H263N45O27	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CCCNC(=N)N)NC(=O)CN	BRRSZIMJXSPBER-GPKCLSBHSA-N	No	2.4	3224.062	0
16131512	BMAP-28			C145H250N44O29	CCC(C)C(C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)CN	WMFBKFIMNMRQAY-MVPIGCMHSA-N	No	1.8	3072.947	0
44206133	AB-CHMINACA			C20H28N4O2	CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3	KJNZIEGLNLCWTQ-KRWDZBQOSA-N	No	3.8	356.221	0
102333975	5F-AMB			C19H26FN3O3	CC(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF	SAFXSUZMRLTBMM-UHFFFAOYSA-N	No	3.8	363.196	0
91936864	FUB-PB-22			C25H17FN2O2	C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)F)C(=O)OC4=CC=CC5=C4N=CC=C5	ROHVURVXAOMRJY-UHFFFAOYSA-N	No	5.4	396.127	0
58124325	AB-FUBINACA			C20H21FN4O2	CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F	AKOOIMKXADOPDA-KRWDZBQOSA-N	No	3.2	368.165	0
137219034	creatinine citrate			C10H9N3O8	CN1C2=NOC(=O)CC3(CC(=O)OC1(C(=O)N2)OC3=O)O	UASUGYXGXCQNJH-UHFFFAOYSA-N	No	-2.3	299.039	0
6947	2-NITROPHENOL	C01988		C6H5NO3	C1=CC=C(C(=C1)[N+](=O)[O-])O	IQUPABOKLQSFBK-UHFFFAOYSA-N	No	1.8	139.027	0
34230	nigericin	C11609		C40H68O11	CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)OC	DANUORFCFTYTSZ-SJSJOXFOSA-N	No	5.5	724.476	0
9884366	PEXACERFONT	D10022		C18H24N6O	CCC(C)NC1=NC(=NC2=C(C(=NN21)C)C3=C(N=C(C=C3)OC)C)C	LBWQSAZEYIZZCE-SNVBAGLBSA-N	No	3.8	340.201	0
10291750	SN 003			C19H25N5O2	CCC(COC)N1C2=CC(=NC(=C2N=N1)NC3=C(C=C(C=C3)OC)C)C	FZMBHAQCHCEGNN-UHFFFAOYSA-N	No	3.4	355.201	0
154059	Solifenacin	D08522		C23H26N2O2	C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5	FBOUYBDGKBSUES-VXKWHMMOSA-N	No	4	362.199	0
216457	Solifenacin succinate	D01269		C27H32N2O6	C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5.C(CC(=O)O)C(=O)O	RXZMMZZRUPYENV-VROPFNGYSA-N	Yes	NA	480.226	0
129188688	CHEMBL3895863			C31H28F2N4O3	C#CCOC1CCC(N(C1)C(=O)N2N=CC(=N2)C(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O)CC5=CC=CC=C5	GVLOFRPVRYAFKI-VSGBNLITSA-N	No	5.2	542.213	0
176168	Lanthanum carbonate hydrate	D04667		C3H2La2O10	C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].O.[La+3].[La+3]	AFCUGQOTNCVYSW-UHFFFAOYSA-H	Yes	NA	475.778	0
16834	2312-73-4			C17H19N5O	C1CCOC(C1)N2C=NC3=C2N=CN=C3NCC4=CC=CC=C4	POFWRMVFWIJXHP-UHFFFAOYSA-N	No	2.6	309.159	0
545	Arsenous acid		HMDB0011620	AsH3O3	O[As](O)O	GCPXMJHSNVMWNM-UHFFFAOYSA-N	No	NA	125.93	0
44814423	Ertugliflozin	D10313		C22H25ClO7	CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl	MCIACXAZCBVDEE-CUUWFGFTSA-N	No	1.7	436.129	0
24987688	Volixibat			C38H51N3O12S2	CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC(=CC=C3)NC(=O)NC4C(C(C(C(O4)COS(=O)(=O)O)O)OCC5=CC=CC=C5)O)CC	ULVBLFBUTQMAGZ-RTNCXNSASA-N	No	3.1	805.291	0
3030080	AP 21			C26H34N2O4	CCCC1=CC=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=CC=C(C=C3)CCC	KEVBVAUPLFXJSV-UHFFFAOYSA-N	No	5.1	438.252	0
2762679	TM-Tempamine			C12H26N2O+	CC1(CC(CC(N1[O])(C)C)[N+](C)(C)C)C	GGKNTGJPGZQNID-UHFFFAOYSA-N	No	1.6	214.205	1
87082389	Arg arginine			C12H28N8O4	C(CC(C(=O)O)N)CN=C(N)N.C(CC(C(=O)O)N)CN=C(N)N	OIXLLKLZKCBCPS-RZVRUWJTSA-N	Yes	NA	348.223	0
72724	Alantolactone	C09289		C15H20O2	CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C	PXOYOCNNSUAQNS-AGNJHWRGSA-N	No	3.7	232.146	0
159654	Neferine			C38H44N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC	MIBATSHDJRIUJK-ROJLCIKYSA-N	No	6.7	624.32	0
10114519	Dehydro aripiprazole			C23H25Cl2N3O2	C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl	CDONPRYEWWPREK-UHFFFAOYSA-N	No	4.9	445.132	0
501391	Lucerastat			C10H21NO4	CCCCN1CC(C(C(C1CO)O)O)O	UQRORFVVSGFNRO-XFWSIPNHSA-N	No	-0.6	219.147	0
5741	Donepezil hydrochloride	D00670		C24H30ClNO3	COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.Cl	XWAIAVWHZJNZQQ-UHFFFAOYSA-N	Yes	NA	415.191	0
65576	Tomatidine	C10826		C27H45NO2	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1	XYNPYHXGMWJBLV-VXPJTDKGSA-N	No	6.2	415.345	0
108091	S-(1,2,2-trichlorovinyl)-L-cysteine			C5H6Cl3NO2S	C(C(C(=O)O)N)SC(=C(Cl)Cl)Cl	AVUYBPJIKGDENR-REOHCLBHSA-N	No	-0.3	248.918	0
119577	111348-61-9			C7H8Cl3NO3S	CC(=O)NC(CSC(=C(Cl)Cl)Cl)C(=O)O	NBGLMNHGJFSOCH-BYPYZUCNSA-N	No	2.3	290.929	0
441298	hyperforin	C07608		C35H52O4	CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C	KGSZHKRKHXOAMG-HQKKAZOISA-N	No	9.6	536.387	0
54697325	Omadacycline	D09647		C29H40N4O7	CC(C)(C)CNCC1=CC(=C2CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C	VJYKVCURWJGLPG-IQZGDKDPSA-N	No	3	556.29	0
117587595	Nafithromycin			C42H62N6O11S	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)C(C(=O)O2)C(=NOC(C)C4=NN=C(S4)C5=CC=CC=N5)N)C	RLFCSBSRGRJFRO-QAOQTAGDSA-N	No	4.5	858.42	0
69064	4-Nitroso-1-naphthol			C10H7NO2	C1=CC=C2C(=C1)C(=CC=C2O)N=O	ZVNOVIBCAIDQOE-UHFFFAOYSA-N	No	2.7	173.048	0
167453	119171-73-2			C14H11NO4	CC(=O)N1C2=C(C=C(C=C2)O)OC3=C1C=CC(=C3)O	PKYCWFICOKSIHZ-UHFFFAOYSA-N	No	1.7	257.069	0
5388382	Halocyamine A			C27H28BrN7O5	C1=CC(=C(C=C1CC(C(=O)NCC(=O)NC=CC2=CNC3=C2C=CC(=C3)Br)NC(=O)C(CC4=CN=CN4)N)O)O	CPVIHXZWYJGUHZ-WAYWQWQTSA-N	No	1.6	609.134	0
213046	Lurasidone			C28H36N4O2S	C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O	PQXKDMSYBGKCJA-CVTJIBDQSA-N	No	5.4	492.256	0
10458	TRIDECANEDIOIC ACID		HMDB0002327	C13H24O4	C(CCCCCC(=O)O)CCCCCC(=O)O	DXNCZXXFRKPEPY-UHFFFAOYSA-N	No	3.7	244.167	0
22088197	carboxyethyllysine			C9H18N2O4	C(CCN)CC(C(=O)O)NCCC(=O)O	UENLDOJJKXLRJI-ZETCQYMHSA-N	No	-5.5	218.127	0
9925886	Spisulosine			C18H39NO	CCCCCCCCCCCCCCCC(C(C)N)O	YRYJJIXWWQLGGV-ZWKOTPCHSA-N	No	6.9	285.303	0
58743267	deoxysphinganine			C18H40NO+	CCCCCCCCCCCCCCCC(C(C)[NH3+])O	YRYJJIXWWQLGGV-ZWKOTPCHSA-O	No	6.9	286.311	1
15928896	deoxysphingosine			C18H37NO	CCCCCCCCCCCCCC=CC(C(C)N)O	ZREXGWPJFRJAJU-SWESGNQDSA-N	No	6.3	283.288	0
121564	Metcaraphen hydrochloride			C20H32ClNO2	CCN(CC)CCOC(=O)C1(CCCC1)C2=CC(=C(C=C2)C)C.Cl	JVJUWEFOGFCHKR-UHFFFAOYSA-N	Yes	NA	353.212	0
9838022	Tapentadol	D06007		C14H23NO	CCC(C1=CC(=CC=C1)O)C(C)CN(C)C	KWTWDQCKEHXFFR-SMDDNHRTSA-N	No	3.5	221.178	0
79297	5348-42-5			C6H6Cl2N2	C1=C(C(=CC(=C1Cl)Cl)N)N	IWFHBRFJOHTIPU-UHFFFAOYSA-N	No	2	175.991	0
46781856	917877-73-7		HMDB0061155	C19H35NO	C1CCC(CC1)C(CC2CCCCN2)C3CCC(CC3)O	DZFRYNPJLZCKSC-UHFFFAOYSA-N	No	4.9	293.272	0
119058042	Fitusiran			C78H139N11O30	CC1CC(CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2C(C(C(C(O2)CO)O)O)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCOC3C(C(C(C(O3)CO)O)O)NC(=O)C)COCCC(=O)NCCCNC(=O)CCCCOC4C(C(C(C(O4)CO)O)O)NC(=O)C)O	RUPXJRIDSUCQAN-PQNNUJSWSA-N	No	-5.9	1709.969	0
49836027	Torin 1			C35H28F3N5O2	CCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N3C(=O)C=CC4=CN=C5C=CC(=CC5=C43)C6=CC7=CC=CC=C7N=C6)C(F)(F)F	AKCRNFFTGXBONI-UHFFFAOYSA-N	No	6	607.22	0
72734365	Harvoni			C71H83F3N11O15P	CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)C9C1CCC(C1)N9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC.CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3	YWRYBUCQWKGONV-CABNZSRHSA-N	Yes	NA	1417.576	0
104768	100920-69-2			C31H29F5N4O3	CC(C)C1=CC=C(C=C1)NC(=O)N(C)C.C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F	RZSCFTDHFNHMOR-UHFFFAOYSA-N	Yes	NA	600.216	0
3037	Dichlorophen	C14292		C13H10Cl2O2	C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O	MDNWOSOZYLHTCG-UHFFFAOYSA-N	No	4.3	268.006	0
155160	4-O-Methylhonokiol			C19H20O2	COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C	OQFHJKZVOALSPV-UHFFFAOYSA-N	No	5.3	280.146	0
4302964	KU14R			C13H14N2O	CCC1(CC2=CC=CC=C2O1)C3=NC=CN3	JCWVNNMJXQJVNC-UHFFFAOYSA-N	No	2.3	214.111	0
410099	Phenazine-2,3-diamine			C12H10N4	C1=CC=C2C(=C1)N=C3C=C(C(=CC3=N2)N)N	VZPGINJWPPHRLS-UHFFFAOYSA-N	No	1.3	210.091	0
11977753	915019-65-7	D10552		C30H23N5O	CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5	JOGKUKXHTYWRGZ-UHFFFAOYSA-N	No	5.2	469.19	0
68204	Naphthalic acid			C12H8O4	C1=CC2=C(C(=C1)C(=O)O)C(=CC=C2)C(=O)O	HRRDCWDFRIJIQZ-UHFFFAOYSA-N	No	2	216.042	0
6693	1,8-Naphthalic anhydride	C19125		C12H6O3	C1=CC2=C3C(=C1)C(=O)OC(=O)C3=CC=C2	GRSMWKLPSNHDHA-UHFFFAOYSA-N	No	2.3	198.032	0
54678924	Incyclinide	D04519		C19H17NO7	C1C2CC3=C(C(=CC=C3)O)C(=C2C(=O)C4(C1CC(=O)C(=C4O)C(=O)N)O)O	NBRQRXRBIHVLGI-OWXODZSWSA-N	No	1	371.101	0
102002498	Norpropoxyphene amide			C20H25NO2	CCC(=O)NCC(C)C(CC1=CC=CC=C1)(C2=CC=CC=C2)O	SWFORRZGJNFIIU-UZLBHIALSA-N	No	3.4	311.189	0
46225600	CHEMBL593662			C64H85N13O18S2	CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C6CCCN6C(=O)C(C(C)O)NC(=O)C(CCC(=O)O)N	HFNHAPQMXICKCF-USJMABIRSA-N	No	-4.5	1387.558	0
62034	1446-61-3			C20H31N	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN)C	JVVXZOOGOGPDRZ-SLFFLAALSA-N	No	5.4	285.246	0
121494112	AGRO 100			C260H322N103O163P25	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O	DFYPFJSPLUVPFJ-QJEDTDQSSA-N	No	-55.3	8270.358	0
10963571	Cypate			C41H41BrN2O4	CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCC(=O)O)C=CC=CC=CC=C4C(C5=C(N4CCC(=O)O)C=CC6=CC=CC=C65)(C)C)C.[Br-]	GRAVJJAQKJDGPM-UHFFFAOYSA-N	Yes	NA	704.225	0
13743157	Lithium borate			BLi3O3	[Li+].[Li+].[Li+].B([O-])([O-])[O-]	RIUWBIIVUYSTCN-UHFFFAOYSA-N	Yes	NA	80.042	0
87058056	nadh nicotinamide adenine			C32H40N14O15P2	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O.C1=CC(=CN=C1)C(=O)N.C1=NC2=C(N1)C(=NC=N2)N	NSTBBKPEPNVKNK-WUEGHLCSSA-N	Yes	NA	922.227	0
5241824	triphenylphosphorane			C18H16P+	C1=CC=C(C=C1)[PH+](C2=CC=CC=C2)C3=CC=CC=C3	RIOQSEWOXXDEQQ-UHFFFAOYSA-O	No	4.6	263.099	1
66577038	PF-543			C27H31NO4S	CC1=CC(=CC(=C1)OCC2=CC=C(C=C2)CN3CCCC3CO)CS(=O)(=O)C4=CC=CC=C4	NPUXORBZRBIOMQ-RUZDIDTESA-N	No	4.2	465.197	0
71714682	K145			C18H24N2O3S	CCCCOC1=CC=C(C=C1)CCC=C2C(=O)N(C(=O)S2)CCN	MPZXLTZVPUSTFY-SOFYXZRVSA-N	No	3.2	348.151	0
5469318	Salirasib	D08995		C22H30O2S	CC(=CCCC(=CCCC(=CCSC1=CC=CC=C1C(=O)O)C)C)C	WUILNKCFCLNXOK-CFBAGHHKSA-N	No	7.2	358.197	0
5380406	urolithin B		HMDB0013696	C13H8O3	C1=CC=C2C(=C1)C3=C(C=C(C=C3)O)OC2=O	WXUQMTRHPNOXBV-UHFFFAOYSA-N	No	2.7	212.047	0
26650	Trocimine			C17H25NO4	COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCCCC2	WZSDNEJJUSYNSG-UHFFFAOYSA-N	No	3	307.178	0
13700	Octylphenol			C14H22O	CCCCCCCCC1=CC=CC=C1O	DUIOKRXOKLLURE-UHFFFAOYSA-N	No	5.6	206.167	0
24756	Abs resin			C15H17N	C=CC=C.C=CC#N.C=CC1=CC=CC=C1	XECAHXYUAAWDEL-UHFFFAOYSA-N	Yes	NA	211.136	0
11476171	NVP-AEW541			C27H29N5O	C1CN(C1)CC2CC(C2)N3C=C(C4=C3N=CN=C4N)C5=CC(=CC=C5)OCC6=CC=CC=C6	AECDBHGVIIRMOI-UHFFFAOYSA-N	No	4.2	439.237	0
12502198	MDHDC			C8H9NO2	CC1C(=CNC=C1C=O)C=O	GHUJOXJDUAROKJ-UHFFFAOYSA-N	No	-0.1	151.063	0
129161	NSC606496			C12H13N5O3	CC1(CC(=C)C(=O)O1)CN2C(=O)C3=C(N=CN3)N=C2N	WJSVJNDMOQTICG-UHFFFAOYSA-N	No	-0.1	275.102	0
44257777	Vaccarin			C32H38O19	C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)CO)O)O)O)O)O	GYIKGLVKALOGDP-MMUPBISGSA-N	No	-3.1	726.201	0
80264	1,1'-Thiocarbonyldiimidazole			C7H6N4S	C1=CN(C=N1)C(=S)N2C=CN=C2	RAFNCPHFRHZCPS-UHFFFAOYSA-N	No	0.7	178.031	0
153974	Etoxazole	C18495		C21H23F2NO2	CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F	IXSZQYVWNJNRAL-UHFFFAOYSA-N	No	5.4	359.17	0
135413547	Udenafil	D10027	HMDB0015628	C25H36N6O4S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OCCC)C	IYFNEFQTYQPVOC-UHFFFAOYSA-N	No	3	516.252	0
9823820	Lenvatinib	D09919		C21H19ClN4O4	COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl	WOSKHXYHFSIKNG-UHFFFAOYSA-N	No	2.8	426.109	0
160254	Cryptotanshinone			C19H20O3	CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C	GVKKJJOMQCNPGB-JTQLQIEISA-N	No	3.8	296.141	0
25221720	EMIXUSTAT	D10348		C16H25NO2	C1CCC(CC1)COC2=CC=CC(=C2)C(CCN)O	WJIGGYYSZBWCGC-MRXNPFEDSA-N	No	2.8	263.189	0
96241	3-O-Methyl-D-glucopyranose			C7H14O6	COC1C(C(OC(C1O)O)CO)O	SCBBSJMAPKXHAH-QTSLKERKSA-N	No	-2.1	194.079	0
3036678	1-Aminoglucose			C6H13NO5	C(C1C(C(C(C(O1)N)O)O)O)O	WCWOEQFAYSXBRK-GASJEMHNSA-N	No	-2.8	179.079	0
71764	Alfuzosin Hydrochloride	D01692		C19H28ClN5O4	CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.Cl	YTNKWDJILNVLGX-UHFFFAOYSA-N	Yes	NA	425.183	0
9838806	Uranyl uranate			O3U-6	[O-2].[O-2].[O-2].[U]	CYVRDLGFKVSGFV-UHFFFAOYSA-N	Yes	NA	286.036	-6
66466	Bisecurin			C44H56O6	CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	STZJJZZLAXIFHB-DIRPKPHOSA-N	Yes	NA	680.408	0
68582	UNII-XF48685MYR	D07928		C23H30O4S	CC(C)S(=O)(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4(C#C)O)C	KPEUDULLQDHKAZ-VROINQGHSA-N	No	4.4	402.186	0
6506	TRIETHYL CITRATE	D06228	HMDB0034263	C12H20O7	CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O	DOOTYTYQINUNNV-UHFFFAOYSA-N	No	0.1	276.121	0
6439114	Dhv-PGE2			C22H34O5	CCCCC(CC=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)(C=C)O	RUFIPEVZPSRREO-NSAYRSQZSA-N	No	3.2	378.241	0
13006129	(+)-Cocaine			C17H21NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC	ZPUCINDJVBIVPJ-CBBWQLFWSA-N	No	2.3	303.147	0
213031	Fenhexamid	C18593		C14H17Cl2NO2	CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl	VDLGAVXLJYLFDH-UHFFFAOYSA-N	No	4.4	301.064	0
5311066	DESONIDE	D03696	HMDB0015389	C24H32O6	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)C	WBGKWQHBNHJJPZ-LECWWXJVSA-N	No	2.7	416.22	0
71060	Naphthol AS-BI			C18H14BrNO3	COC1=CC=CC=C1NC(=O)C2=C(C=C3C=CC(=CC3=C2)Br)O	JIEINYQEXWLMCU-UHFFFAOYSA-N	No	4.9	371.016	0
74715	1919-91-1			C18H15BrNO6P	COC1=CC=CC=C1NC(=O)C2=C(C=C3C=CC(=CC3=C2)Br)OP(=O)(O)O	HUXIAXQSTATULQ-UHFFFAOYSA-N	No	3	450.982	0
4980	PSILOCIN	C08312	HMDB0042000	C12H16N2O	CN(C)CCC1=CNC2=C1C(=CC=C2)O	SPCIYGNTAMCTRO-UHFFFAOYSA-N	No	2.1	204.126	0
130064	Pksi 1007			C23H36N6O4	CCOC(=O)C1=CC=C(C=C1)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCC(CC2)CN	NSTOUUVYBNABSX-UHFFFAOYSA-N	No	0.4	460.28	0
37816	C20H28N4O			C20H28N4O	CCN(CC)C(=O)NC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C	JOAHPSVPXZTVEP-NXVRBGIVSA-N	No	2.5	340.226	0
3035014	UNII-SC0Y88002K			C18H18Cl2O4	CCCC12CCC(=O)C=C1C3=C(C(=C(C=C3C2)OCC(=O)O)Cl)Cl	ALFVAHDVPGFPIK-GOSISDBHSA-N	No	4.3	368.058	0
5384876	Elsamicin			C33H35NO13	CC1C(C(C(C(O1)OC2C(OC(C(C2(C)O)O)C)OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)OC(=O)C6=C4O)N)OC)O	MGQRRMONVLMKJL-UHFFFAOYSA-N	No	2	653.211	0
5363794	Phyllanthoside			C40H52O17	CC1COC2(CC1OC(=O)C=CC3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)C)O)OC(=O)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O	VOTNXJVGRXZYOA-SDNWHVSQSA-N	No	1.6	804.32	0
17232	Butyrylcholine iodide			C9H20INO2	CCCC(=O)OCC[N+](C)(C)C.[I-]	GALNBQVDMJRFGJ-UHFFFAOYSA-M	Yes	NA	301.054	0
160207	D-Glucaro-delta-lactam			C6H9NO6	C1(C(C(NC(=O)C1O)C(=O)O)O)O	YEWOHTVJCCDCCS-NTAGLIMJSA-N	No	-2.4	191.043	0
23666730	5-Amino-5-deoxy-D-glucaric acid delta-lactam, monosodium salt			C6H8NNaO6	C1(C(C(NC(=O)C1O)C(=O)[O-])O)O.[Na+]	NEHLUFNEXRUTNQ-FQQRNOFLSA-M	Yes	NA	213.025	0
15387	MELPERONE	D07309		C16H22FNO	CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F	DKMFBWQBDIGMHM-UHFFFAOYSA-N	No	3.3	263.169	0
54167661	Nefidipine			C17H18N2O6	CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC)C	OSUCQKNXQBPLDG-UHFFFAOYSA-N	No	1.9	346.116	0
123662	beta-Ccp			C15H14N2O2	CCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	WGRVAGIQTHEEQW-UHFFFAOYSA-N	No	3.4	254.106	0
11606	METHYLAZOXYMETHANOL ACETATE			C4H8N2O3	CC(=O)OCN=[N+](C)[O-]	BELPJCDYWUCHKF-UHFFFAOYSA-N	No	-0.3	132.053	0
5311430	seglitide			C44H56N8O7	CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)O	NPJIOCBFOAHEDO-AVWFULIKSA-N	No	3.9	808.427	0
118264	Metomidate hydrochloride	D08211		C13H15ClN2O2	CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC.Cl	NZEDTZKNEKPBGR-UHFFFAOYSA-N	Yes	NA	266.082	0
127403	Isamoltane			C16H23ClN2O2	CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O.Cl	DCOXRJZVVPMXLY-UHFFFAOYSA-N	Yes	NA	310.145	0
122313	pyroglutamyl-histidyl-glycine			C13H17N5O5	C1CC(=O)NC1C(=O)NC(CC2C=NC=N2)C(=O)NCC(=O)O	VTKWFWXOVZIATL-NPPUSCPJSA-N	No	-2.4	323.123	0
65348	Epirubicin hydrochloride	D02214		C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-FGBSZODSSA-N	Yes	NA	579.151	0
10308	Iminodibenzyl			C14H13N	C1CC2=CC=CC=C2NC3=CC=CC=C31	ZSMRRZONCYIFNB-UHFFFAOYSA-N	No	3.8	195.105	0
2793	Clocapramine	D07718		C28H37ClN4O	C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N	QAZKXHSIKKNOHH-UHFFFAOYSA-N	No	5.4	480.266	0
656595	Cremin			C28H37Cl3N4O	C1CCN2C(C1)NC(=O)C23CCN(CC3)CCCN4C5=CC=CC=C5CCC6=C4C=C(C=C6)Cl.Cl.Cl	CVCDAZZJQWLXHM-UHFFFAOYSA-N	Yes	NA	550.203	0
21022	Dehydroemetine	"C07996;D00828"		C29H38N2O4	CCC1=C(CC2C3=CC(=C(C=C3CCN2C1)OC)OC)CC4C5=CC(=C(C=C5CCN4)OC)OC	XXLZPUYGHQWHRN-RPBOFIJWSA-N	No	3.7	478.283	0
54424	TAZIFYLLINE			C23H32N6O3S	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O	JTOUASWUIMAMAD-UHFFFAOYSA-N	No	1.3	472.226	0
66604612	Naphthoxazine			C12H9NO	C1=CC=C2C(=C1)C=CC3=C2C=CNO3	QEQVCPKISCKMOQ-UHFFFAOYSA-N	No	3.6	183.068	0
65490	Halopemide	D02665		C21H22ClFN4O2	C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCNC(=O)C4=CC=C(C=C4)F	NBHPRWLFLUBAIE-UHFFFAOYSA-N	No	3.7	416.142	0
5849	PENTOLINIUM TARTRATE			C23H42N2O12	C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C.C(C(C(=O)[O-])O)(C(=O)O)O.C(C(C(=O)[O-])O)(C(=O)O)O	HSMKTIKKPMTUQH-WBPXWQEISA-L	Yes	NA	538.274	0
3609	HEXOPRENALINE	D08039		C22H32N2O6	C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O	OXLZNBCNGJWPRV-UHFFFAOYSA-N	No	1.1	420.226	0
122318	Deprolorphin			C30H37N5O7	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)NCC(=O)O	PKKIDZFGRQACGB-UKXRBIRESA-N	No	-1.3	579.269	0
65328	guanethidine sulfate	D02237		C20H46N8O4S	C1CCCN(CCC1)CCN=C(N)N.C1CCCN(CCC1)CCN=C(N)N.OS(=O)(=O)O	NBJGGHFXCGHTNJ-UHFFFAOYSA-N	Yes	NA	494.336	0
440145	Cholesteryl glucoside	C03855		C33H56O6	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C	FSMCJUNYLQOAIM-UQBZCTSOSA-N	No	6.9	548.408	0
135432558	70656-87-0			C10H10N2O	CC1=NCC(=O)NC2=CC=CC=C12	DIDPQMKDRMWTTD-UHFFFAOYSA-N	No	0.5	174.079	0
4816	picrotoxinin			C15H16O6	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C	PIMZUZSSNYHVCU-UHFFFAOYSA-N	No	0.5	292.095	0
56960447	X-396			C25H25Cl2FN6O3	CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C	ONPGOSVDVDPBCY-CQSZACIVSA-N	No	3.2	546.135	0
92381	N-METHYLDEOXYNOJIRIMYCIN			C7H15NO4	CN1CC(C(C(C1CO)O)O)O	AAKDPDFZMNYDLR-XZBKPIIZSA-N	No	-1.9	177.1	0
95864	Benzo[b]thiophene-2-carboxylic acid			C9H6O2S	C1=CC=C2C(=C1)C=C(S2)C(=O)O	DYSJMQABFPKAQM-UHFFFAOYSA-N	No	2.8	178.009	0
128997	TNLY			C15H20N2O4S	C1=CC=C2C(=C1)C=C(S2)C(=O)O.C(CCN)CC(C(=O)O)N	OIRWVCFHDZVOIC-ZSCHJXSPSA-N	Yes	NA	324.114	0
71246	Flosulide			C16H13F2NO4S	CS(=O)(=O)NC1=C(C=C2C(=C1)CCC2=O)OC3=C(C=C(C=C3)F)F	CXJONBHNIJFARE-UHFFFAOYSA-N	No	2.4	353.053	0
27775	PENTAMETHYLMELAMINE			C8H16N6	CNC1=NC(=NC(=N1)N(C)C)N(C)C	XIFVTSIIYVGRHJ-UHFFFAOYSA-N	No	1.8	196.144	0
3035832	4-Ptad			C25H30O2S	CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)SC5=CC=CC=C5	CLKVUYDHWSHNGQ-BKCLIDBKSA-N	No	5	394.197	0
181601	EDTAH			C10H20N6O8	C(CN(CC(=O)NO)CC(=O)NO)N(CC(=O)NO)CC(=O)NO	VCYBNECPYBWAPN-UHFFFAOYSA-N	No	-4.3	352.134	0
185612	27371-39-7			C6H12N2O5	C(CO)N(CC(=O)NO)CC(=O)O	VAXPNCPKNFMKCI-UHFFFAOYSA-N	No	-4.3	192.075	0
51323	Bisantrene			C22H22N8	C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5	NJSMWLQOCQIOPE-UHFFFAOYSA-N	No	1.9	398.197	0
2120	alrestatin			C14H9NO4	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)O	GCUCIFQCGJIRNT-UHFFFAOYSA-N	No	1.7	255.053	0
54195575	dinitrophenyllysine			C12H16N4O6	C1=CC=C(C=C1)N(C(CCCCN)(C(=O)O)[N+](=O)[O-])[N+](=O)[O-]	PLOJJUOTOYNIGL-GFCCVEGCSA-N	No	-0.4	312.107	0
156883	DN-1417			C22H29N5O12	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)O3)C(=O)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	YYPBZNVNEDBLON-MEMPEZCVSA-N	Yes	NA	555.181	0
5382508	Lucensomycin			C36H53NO13	CCCCC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	MUAOHYJGHYFDSA-MHAWMFCMSA-N	No	0.1	707.352	0
65780	Butoctamide			C12H25NO2	CCCCC(CC)CNC(=O)CC(C)O	WTBQLHRVRKXSPX-UHFFFAOYSA-N	No	2.4	215.189	0
2486	butoctamide semisuccinate	"C12946;D01498"		C16H29NO5	CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O	CQONVBIGUJWUFE-UHFFFAOYSA-N	No	2.4	315.205	0
152134	N-Methylolpentamethylmelamine			C9H18N6O	CN(C)C1=NC(=NC(=N1)N(C)CO)N(C)C	GELQGNSEMRPIQJ-UHFFFAOYSA-N	No	1.6	226.154	0
3033889	Ranitidine S-oxide			C13H22N4O4S	CNC(=C[N+](=O)[O-])NCCS(=O)CC1=CC=C(O1)CN(C)C	SKHXRNHSZTXSLP-UKTHLTGXSA-N	No	0.2	330.136	0
62985	Ranitidine N-oxide			C13H22N4O4S	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-]	DFJVUWAHTQPQCV-UHFFFAOYSA-N	No	-0.3	330.136	0
123861	Ciba 28392	C13761		C18H17F2NO5	CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3OC(F)F)C(=O)OC2)C	CBPBJKQTVKFOOQ-UHFFFAOYSA-N	No	3	365.107	0
6321426	Moveltipril			C19H30N2O5S	CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)O	QIJLJZOGPPQCOG-NFAWXSAZSA-N	No	2.3	398.188	0
17763644	methoxyindole			C9H9NO	COC1=CC2=CC=CC=C2N1	IKCZUPRWPVLSLF-UHFFFAOYSA-N	No	2.8	147.068	0
23504037	uracil thymine			C9H10N4O4	CC1=CNC(=O)NC1=O.C1=CNC(=O)NC1=O	QCJPNTKIAXXSJI-UHFFFAOYSA-N	Yes	NA	238.07	0
442330	Narcotoline	C09593		C21H21NO7	CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3	LMGZCSKYOKDBES-AEFFLSMTSA-N	No	2.4	399.132	0
6715	Cotarnine			C12H15NO4	CN1CCC2=CC3=C(C(=C2C1O)OC)OCO3	PAPMYQLKLNRZIR-UHFFFAOYSA-N	No	1	237.1	0
9819382	207679-81-0	D10853	HMDB0013973	C22H31NO2	CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C	DUXZAXCGJSBGDW-HXUWFJFHSA-N	No	4.4	341.235	0
6438323	alpha-Cyano-m-hydroxycinnamic acid			C10H7NO3	C1=CC(=CC(=C1)O)C(=CC(=O)O)C#N	HQRXDUMNDXAUEU-VMPITWQZSA-N	No	1	189.043	0
135740103	amidinonaphthol			C11H10N2O	C1=CC=C2C(=C1)C=CC(=C2O)C(=N)N	XNONHUBNQKPICE-UHFFFAOYSA-N	No	2.1	186.079	0
255505	Acetophenone, 4'-hydroxy-3'-methoxy-2-(2-piperidyl)-			C14H19NO3	COC1=C(C=CC(=C1)C(=O)CC2CCCCN2)O	YGESMQWDYGHJFP-UHFFFAOYSA-N	No	1.6	249.136	0
65918	Cronidipine			C30H32ClN3O8	CC1=C(C(C(=C(N1)C)C(=O)OCC2COC3(O2)CCN(CC3)C4=CC=C(C=C4)Cl)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	CNIJVNPIIHWRRP-UHFFFAOYSA-N	No	5	597.188	0
169014	Sophoramine	C10782		C15H20N2O	C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CCC4	MMCQRJPAMIHLQX-ZOWXZIJZSA-N	No	1.6	244.158	0
10433327	NIOSH/DA8325690			C26H37N3O3	CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCNCC)NC(=O)C2=CC=CC=C2	CCAHAJNNYXQYDQ-UHFFFAOYSA-N	No	4.4	439.283	0
70882	Moxaverine	D07089		C20H21NO2	CCC1=CC2=CC(=C(C=C2C(=N1)CC3=CC=CC=C3)OC)OC	MYCMTMIGRXJNSO-UHFFFAOYSA-N	No	4.8	307.157	0
55784	BEMITRADINE	D03074		C15H17N5O	CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3	OZSPQIXKOVJJGE-UHFFFAOYSA-N	No	1.9	283.143	0
175635	Desethylbemitradine			C13H13N5O	C1=CC=C(C=C1)C2=C(C3=NC=NN3C(=N2)N)CCO	JOCHIKNGJVVXBL-UHFFFAOYSA-N	No	1	255.112	0
344373	5-Aminopyrimidine			C4H5N3	C1=C(C=NC=N1)N	FVLAYJRLBLHIPV-UHFFFAOYSA-N	No	-0.7	95.048	0
3434716	549476-61-1			C9H10N2O4S	C1CC1NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]	SFXOKDPLGLHGIX-UHFFFAOYSA-N	No	1.3	242.036	0
322551	2-Methoxyisonicotinohydrazide			C7H9N3O2	COC1=NC=CC(=C1)C(=O)NN	QYNSUWDAHGNROT-UHFFFAOYSA-N	No	-0.1	167.069	0
83960	Chloramphenicol glucuronide			C17H20Cl2N2O11	C1=CC(=CC=C1C(C(COC2C(C(C(C(O2)C(=O)O)O)O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	UARPTSDFEIFMJP-PEXHWNMISA-N	No	-0.4	498.044	0
129628421	alcian-blue			C56H68Cl4CuN16S4	CN(C)C(=[N+](C)C)SCC1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=CC(=CC6=C([N-]5)N=C7C8=C(C=CC(=C8)CSC(=[N+](C)C)N(C)C)C(=N7)N=C2[N-]3)CSC(=[N+](C)C)N(C)C)C9=C4C=CC(=C9)CSC(=[N+](C)C)N(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cu+2]	UETGEJYEAFMEBZ-UHFFFAOYSA-J	Yes	NA	1297.272	0
5367369	Ethyl arachidonate			C22H36O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC	SNXPWYFWAZVIAU-GKFVBPDJSA-N	No	7	332.272	0
4946	propranolol	"C07407;D08443"	HMDB0001849	C16H21NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	AQHHHDLHHXJYJD-UHFFFAOYSA-N	No	3	259.157	0
689043	caffeic acid	"C01197;C01481"	HMDB0125102	C9H8O4	C1=CC(=C(C=C1C=CC(=O)O)O)O	QAIPRVGONGVQAS-DUXPYHPUSA-N	No	1.2	180.042	0
3332	4-BIPHENYLACETIC ACID	D01675		C14H12O2	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O	QRZAKQDHEVVFRX-UHFFFAOYSA-N	No	3	212.084	0
8512	1-HYDROXYANTHRAQUINONE	C02980		C14H8O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O	BTLXPCBPYBNQNR-UHFFFAOYSA-N	No	3.5	224.047	0
3327	farnesol			C15H26O	CC(=CCCC(=CCCC(=CCO)C)C)C	CRDAMVZIKSXKFV-UHFFFAOYSA-N	No	4.8	222.198	0
9543238	4-Oxobutanoate			C4H5O3-	C(CC(=O)[O-])C=O	UIUJIQZEACWQSV-UHFFFAOYSA-M	No	-0.2	101.024	-1
12592	TETRACOSANE		HMDB0034282	C24H50	CCCCCCCCCCCCCCCCCCCCCCCC	POOSGDOYLQNASK-UHFFFAOYSA-N	No	12.6	338.391	0
11006	HEXADECANE		HMDB0033792	C16H34	CCCCCCCCCCCCCCCC	DCAYPVUWAIABOU-UHFFFAOYSA-N	No	8.3	226.266	0
77743	3-Methylthiopropylamine	C03354		C4H11NS	CSCCCN	KKYSBGWCYXYOHA-UHFFFAOYSA-N	No	0.3	105.061	0
68499	Nicotinuric acid	C05380	HMDB0003269	C8H8N2O3	C1=CC(=CN=C1)C(=O)NCC(=O)O	ZBSGKPYXQINNGF-UHFFFAOYSA-N	No	-0.4	180.053	0
5280451	MALEAMIC ACID	C01596		C4H5NO3	C(=CC(=O)O)C(=O)N	FSQQTNAZHBEJLS-UPHRSURJSA-N	No	-1	115.027	0
7971	3-HYDROXYPYRIDINE			C5H5NO	C1=CC(=CN=C1)O	GRFNBEZIAWKNCO-UHFFFAOYSA-N	No	0.5	95.037	0
637520	Methyl cinnamate	C06358		C10H10O2	COC(=O)C=CC1=CC=CC=C1	CCRCUPLGCSFEDV-BQYQJAHWSA-N	No	2.6	162.068	0
428	1,3-diaminopropane	C00986	HMDB0000002	C3H10N2	C(CN)CN	XFNJVJPLKCPIBV-UHFFFAOYSA-N	No	-1.4	74.084	0
13017	N-Cyclohexylformamide	C11519		C7H13NO	C1CCC(CC1)NC=O	SWGXDLRCJNEEGZ-UHFFFAOYSA-N	No	1.4	127.1	0
8066	2-Butyne-1,4-diol	C02497		C4H6O2	C(C#CCO)O	DLDJFQGPPSQZKI-UHFFFAOYSA-N	No	-1.1	86.037	0
62453	4-Vinylphenol	C05627	HMDB0004072	C8H8O	C=CC1=CC=C(C=C1)O	FUGYGGDSWSUORM-UHFFFAOYSA-N	No	2.4	120.058	0
65097	2-Amino-3-hydroxypentanoic acid			C5H11NO3	CCC(C(C(=O)O)N)O	LGVJIYCMHMKTPB-UHFFFAOYSA-N	No	-2.4	133.074	0
359	phloroglucinol	"C02183;D00152"	HMDB0013675	C6H6O3	C1=C(C=C(C=C1O)O)O	QCDYQQDYXPDABM-UHFFFAOYSA-N	No	0.2	126.032	0
94214	Methyl beta-D-galactopyranoside	C03619		C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-VOQCIKJUSA-N	No	-2.2	194.079	0
6989	THYMOL	"C09908;D01039"	HMDB0001878	C10H14O	CC1=CC(=C(C=C1)C(C)C)O	MGSRCZKZVOBKFT-UHFFFAOYSA-N	No	3.3	150.104	0
1153	DL-Tyrosine	C01536		C9H11NO3	C1=CC(=CC=C1CC(C(=O)O)N)O	OUYCCCASQSFEME-UHFFFAOYSA-N	No	-2.3	181.074	0
1531	2-Amino-2-methyl-1,3-propanediol	C11260		C4H11NO2	CC(CO)(CO)N	UXFQFBNBSPQBJW-UHFFFAOYSA-N	No	-1.8	105.079	0
31669	phosphomycin			C3H7O4P	CC1C(O1)P(=O)(O)O	YMDXZJFXQJVXBF-SCQFTWEKSA-N	No	-1.4	138.008	0
99478	O-acetyl-L-serine	C00979	HMDB0003011	C5H9NO4	CC(=O)OCC(C(=O)O)N	VZXPDPZARILFQX-BYPYZUCNSA-N	No	-3.5	147.053	0
8346	Dioctyl phthalate	C14227		C24H38O4	CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC	MQIUGAXCHLFZKX-UHFFFAOYSA-N	No	9.1	390.277	0
1647	3-aminopropionitrile	C05670	HMDB0004101	C3H6N2	C(CN)C#N	AGSPXMVUFBBBMO-UHFFFAOYSA-N	No	-1	70.053	0
439240	D-Lyxose	C00476		C5H10O5	C1C(C(C(C(O1)O)O)O)O	SRBFZHDQGSBBOR-AGQMPKSLSA-N	No	-2.5	150.053	0
42953	Diglycerol			C6H14O5	C(C(COCC(CO)O)O)O	GPLRAVKSCUXZTP-UHFFFAOYSA-N	No	-2.5	166.084	0
135398733	Hydroxyatrazine	C06552	HMDB0062766	C8H15N5O	CCNC1=NC(=O)NC(=N1)NC(C)C	NFMIMWNQWAWNDW-UHFFFAOYSA-N	No	0.1	197.128	0
454	Octanal	C01545	HMDB0001140	C8H16O	CCCCCCCC=O	NUJGJRNETVAIRJ-UHFFFAOYSA-N	No	2.7	128.12	0
7124	Quinoline-2-carboxylic acid	C06325	HMDB0000842	C10H7NO2	C1=CC=C2C(=C1)C=CC(=N2)C(=O)O	LOAUVZALPPNFOQ-UHFFFAOYSA-N	No	1.6	173.048	0
26548	14191-95-8	C03766	HMDB0029757	C8H7NO	C1=CC(=CC=C1CC#N)O	AYKYOOPFBCOXSL-UHFFFAOYSA-N	No	1.5	133.053	0
121396	Carglumic acid	"C05829;D07130"	HMDB0015673	C6H10N2O5	C(CC(=O)O)C(C(=O)O)NC(=O)N	LCQLHJZYVOQKHU-VKHMYHEASA-N	No	-2.4	190.059	0
15606	METHYL NONANOATE		HMDB0031264	C10H20O2	CCCCCCCCC(=O)OC	IJXHLVMUNBOGRR-UHFFFAOYSA-N	No	4.1	172.146	0
10758	Mandelonitrile		HMDB0034666	C8H7NO	C1=CC=C(C=C1)C(C#N)O	NNICRUQPODTGRU-UHFFFAOYSA-N	No	1	133.053	0
8086	DIISOPROPANOLAMINE			C6H15NO2	CC(CNCC(C)O)O	LVTYICIALWPMFW-UHFFFAOYSA-N	No	-0.8	133.11	0
5280886	11beta-PGF2alpha	C05959	HMDB0010199	C20H34O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	PXGPLTODNUVGFL-ZWAKLXPCSA-N	No	2.7	354.241	0
5281701	Tricetin	C10192	HMDB0029620	C15H10O7	C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	ARSRJFRKVXALTF-UHFFFAOYSA-N	No	1	302.043	0
10436	Orcinol	C00727		C7H8O2	CC1=CC(=CC(=C1)O)O	OIPPWFOQEKKFEE-UHFFFAOYSA-N	No	1.6	124.052	0
86472	Vitamin E acetate	"C13202;D01735"		C31H52O3	CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	ZAKOWWREFLAJOT-CEFNRUSXSA-N	No	10.8	472.392	0
115361	Cholestane-3,5,6-triol			C27H48O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C	YMMFNKXZULYSOQ-MHZASZHRSA-N	No	7	420.36	0
92746	Zymosterol	C05437	HMDB0006271	C27H44O	CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C	CGSJXLIKVBJVRY-XTGBIJOFSA-N	No	7.5	384.339	0
5280794	STIGMASTEROL	C05442	HMDB0000937	C29H48O	CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	HCXVJBMSMIARIN-PHZDYDNGSA-N	No	8.6	412.371	0
10250	Lumazine	C03212		C6H4N4O2	C1=CN=C2C(=N1)C(=O)NC(=O)N2	UYEUUXMDVNYCAM-UHFFFAOYSA-N	No	-1	164.033	0
301590	3-hydroxyhexadecanoic acid		HMDB0061658	C16H32O3	CCCCCCCCCCCCCC(CC(=O)O)O	CBWALJHXHCJYTE-UHFFFAOYSA-N	No	5.8	272.235	0
221071	santonin	"C02206;D00154"		C15H18O3	CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C	XJHDMGJURBVLLE-BOCCBSBMSA-N	No	2.3	246.126	0
246983	lanosterol	C01724	HMDB0001251	C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C	CAHGCLMLTWQZNJ-BQNIITSRSA-N	No	8.9	426.386	0
9834478	Nitrotyrosine			C9H10N2O5	C1=CC(=CC=C1CC(C(=O)O)N[N+](=O)[O-])O	GIANIJCPTPUNBA-QMMMGPOBSA-N	No	1.7	226.059	0
836	DL-DOPA		HMDB0000609	C9H11NO4	C1=CC(=C(C=C1CC(C(=O)O)N)O)O	WTDRDQBEARUVNC-UHFFFAOYSA-N	No	-2.7	197.069	0
53481611	Propenoylcarnitine			C10H17NO4	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)C=C	YUCNWOKTRWJLGY-QMMMGPOBSA-N	No	1	215.116	0
134822127	butenoylcarnitine			C11H19NO4	CC=CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	FKLSJDGSSFEPLD-UHFFFAOYSA-N	No	0.2	229.131	0
129691756	tetradecadienoylcarnitine			C21H37NO4	CCCCCCCCCC=CC=CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	XNBKYTHCTMOEDS-UHFFFAOYSA-N	No	5	367.272	0
129692048	hydroxytetradecadienoylcarnitine			C21H37NO5	C[N+](C)(C)CC(CC(=O)[O-])(C(=O)C=CC=CCCCCCCCCCO)O	LEBHPNMGPTVMDN-UHFFFAOYSA-N	No	3.5	383.267	0
24749	Aldohexose			C6H12O6	C(C(C(C(C(C=O)O)O)O)O)O	GZCGUPFRVQAUEE-UHFFFAOYSA-N	No	-2.9	180.063	0
12285879	L-allopyranose		HMDB0001151	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-HOWGCPQDSA-N	No	-2.6	180.063	0
441032	D-Altrose	C06464		C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-RSVSWTKNSA-N	No	-2.6	180.063	0
185698	alpha-D-Mannose	C00936		C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-PQMKYFCFSA-N	No	-2.6	180.063	0
10130220	L-gulopyranose	C15923	HMDB0012326	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-QRXFDPRISA-N	No	-2.6	180.063	0
441034	D-Idose	C06466		C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-YIDFTEPTSA-N	No	-2.6	180.063	0
439583	ALPHA-L-GALACTOPYRANOSE			C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-SXUWKVJYSA-N	No	-2.6	180.063	0
439353	beta-D-galactose	C00962	HMDB0003449	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-FPRJBGLDSA-N	No	-2.6	180.063	0
610	Hexopyranuronic acid		HMDB0127846	C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-UHFFFAOYSA-N	No	-2.3	194.043	0
441036	D-Psicose	C06468		C6H12O6	C1C(C(C(C(O1)(CO)O)O)O)O	LKDRXBCSQODPBY-JDJSBBGDSA-N	No	-2.8	180.063	0
11769129	L-fructofuranose	C01719		C6H12O6	C(C1C(C(C(O1)(CO)O)O)O)O	RFSUNEUAIZKAJO-NSHGFSBMSA-N	No	-2.3	180.063	0
439304	D-sorbopyranose	C00764		C6H12O6	C1C(C(C(C(O1)(CO)O)O)O)O	LKDRXBCSQODPBY-IANNHFEVSA-N	No	-2.8	180.063	0
71308394	D-Glucose 3-sulfate sodium salt			C6H11NaO9S	C(C(C(C(C(C=O)O)OS(=O)(=O)[O-])O)O)O.[Na+]	VBLFANSAMOPOBM-VFQQELCFSA-M	Yes	NA	282.002	0
445354	retinol	"C00473;D06543;C17276"		C20H30O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C	FPIPGXGPPPQFEQ-OVSJKPMPSA-N	No	5.7	286.23	0
184933	vitamin B12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-UHFFFAOYSA-L	Yes	NA	1354.567	0
5460341	Calcium			Ca	[Ca]	OYPRJOBELJOOCE-UHFFFAOYSA-N	No	NA	39.963	0
5462309	phosphorus			P	[P]	OAICVXFJPJFONN-UHFFFAOYSA-N	No	NA	30.974	0
5462224	Magnesium			Mg	[Mg]	FYYHWMGAXLPEAU-UHFFFAOYSA-N	No	NA	23.985	0
5280531	retinyl palmitate	"C02588;D00164"	HMDB0003648	C36H60O2	CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	VYGQUTWHTHXGQB-FFHKNEKCSA-N	No	13.6	524.459	0
135444742	tetrahydrofolic acid			C19H23N7O6	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	MSTNYGQPCMXVAQ-KIYNQFGBSA-N	No	-0.6	445.171	0
9068	Thiamine pyrophosphate	D01225		C12H19ClN4O7P2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O.[Cl-]	YXVCLPJQTZXJLH-UHFFFAOYSA-N	Yes	NA	460.014	0
13788048	Calcium diascorbate			C12H14CaO12	C(C(C1C(=C(C(=O)O1)O)[O-])O)O.C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Ca+2]	BLORRZQTHNGFTI-ZZMNMWMASA-L	Yes	NA	390.011	0
135398655	GDP-beta-L-fucose	C00325	HMDB0062554	C16H25N5O15P2	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O	LQEBEXMHBLQMDB-JGQUBWHWSA-N	No	-5.7	589.082	0
5282280	2-arachidonoylglycerol	C13856	HMDB0004666	C23H38O4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO	RCRCTBLIHCHWDZ-DOFZRALJSA-N	No	5.3	378.277	0
4475880	AC1NAF0F			C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(O4)CO)O)O)O)O	SDMADEZQMYCSNO-UHFFFAOYSA-N	No	-5.6	559.072	0
10204	Epitestosterone		"HMDB0000234;HMDB0000628"	C19H28O2	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C	MUMGGOZAMZWBJJ-KZYORJDKSA-N	No	3.3	288.209	0
108192	Testosterone glucuronide	C11134	HMDB0003193	C25H36O8	CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=CC(=O)CCC35C	NIKZPECGCSUSBV-HMAFJQTKSA-N	No	2	464.241	0
114833	Androsterone glucuronide	C11135	HMDB0002829	C25H38O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	VFUIRAVTUVCQTF-BSOWLZGZSA-N	No	2.3	466.257	0
16220011	Testosterone-d3			C19H28O2	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C	MUMGGOZAMZWBJJ-YXOSVLIBSA-N	No	3.3	288.209	0
5879	androsterone	C00523	HMDB0000031	C19H30O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O	QGXBDMJGAMFCBF-HLUDHZFRSA-N	No	3.7	290.225	0
441302	EPIANDROSTERONE	C07635		C19H30O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O	QGXBDMJGAMFCBF-LUJOEAJASA-N	No	3.7	290.225	0
5880	etiocholanolone	C04373	HMDB0000490	C19H30O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O	QGXBDMJGAMFCBF-BNSUEQOYSA-N	No	3.7	290.225	0
10298641	Epiandrosterone Glucuronide			C25H38O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	VFUIRAVTUVCQTF-PALHZPRPSA-N	No	2.3	466.257	0
443078	Etiocholanolone glucuronide	C11136	HMDB0004484	C25H38O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	VFUIRAVTUVCQTF-SDHZCXLISA-N	No	2.3	466.257	0
5881	Dehydroepiandrosterone	"C01227;D08409"	HMDB0000077	C19H28O2	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C	FMGSKLZLMKYGDP-USOAJAOKSA-N	No	3.2	288.209	0
12600	MANNOHEPTULOSE			C7H14O7	C(C(C(C(C(C(=O)CO)O)O)O)O)O	HSNZZMHEPUFJNZ-QMTIVRBISA-N	No	-3.9	210.074	0
441422	Gentiobiose	C08240		C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-LIZSDCNHSA-N	No	-4.7	342.116	0
439559	Palatinose	C01742		C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O	PVXPPJIGRGXGCY-TZLCEDOOSA-N	No	-4.3	342.116	0
125094	2-Methylerythritol			C5H12O4	CC(CO)(C(CO)O)O	HGVJFBSSLICXEM-CRCLSJGQSA-N	No	-2.2	136.074	0
53802274	5-deoxyxylitol			C5H12O4	CC(C(C(CO)O)O)O	FJGNTEKSQVNVTJ-WISUUJSJSA-N	No	-1.9	136.074	0
250877	1,2,3,5-Tetra-O-benzoyl-4-deoxypentitol			C33H28O8	C1=CC=C(C=C1)C(=O)OCCC(C(COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4	QKKOZFXAIQHNNV-UHFFFAOYSA-N	No	6.9	552.178	0
445724	fucitol			C6H14O5	CC(C(C(C(CO)O)O)O)O	SKCKOFZKJLZSFA-KCDKBNATSA-N	No	-2	166.084	0
15559380	1-Deoxy-d-mannitol			C6H14O5	CC(C(C(C(CO)O)O)O)O	SKCKOFZKJLZSFA-KVTDHHQDSA-N	No	-2	166.084	0
125280	6-Deoxyallitol			C6H14O5	CC(C(C(C(CO)O)O)O)O	SKCKOFZKJLZSFA-MOJAZDJTSA-N	No	-2	166.084	0
90540	D-Iditol	C01489		C6H14O6	C(C(C(C(C(CO)O)O)O)O)O	FBPFZTCFMRRESA-ZXXMMSQZSA-N	No	-3.1	182.079	0
9571062	Nifurtoinol	D07243		C9H8N4O6	C1C(=O)N(C(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-])CO	UIDWQGRXEVDFCA-XCVCLJGOSA-N	No	-0.3	268.044	0
65953	Lemildipine	D01151		C20H22Cl2N2O6	CC1=C(C(C(=C(N1)COC(=O)N)C(=O)OC(C)C)C2=C(C(=CC=C2)Cl)Cl)C(=O)OC	WTOVRSWDBLIFHU-UHFFFAOYSA-N	No	3	456.085	0
101856	3,5-Bis(trifluoromethyl)benzoyl chloride			C9H3ClF6O	C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=O)Cl	WAKMMQSMEDJRRI-UHFFFAOYSA-N	No	4.8	275.978	0
4643716	ZINC PHOSPHIDE			H2P2Zn3	P=[Zn].P=[Zn].[Zn]	HOKBIQDJCNTWST-UHFFFAOYSA-N	Yes	NA	257.747	0
3048170	D 263			C20H24ClN3OS2	C1CCN(CC1)CCCSC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	VZHLXAGSSLQDLA-UHFFFAOYSA-N	Yes	NA	421.105	0
3051466	D 214			C18H21N3S	C1CCN(CC1)CCN2C3=CC=CC=C3SC4=C2N=CC=C4	GHLBAFVCLJDWAB-UHFFFAOYSA-N	No	3.9	311.146	0
5281696	Sciadopitysin	C10182		C33H24O10	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC	YCXRBCHEOFVYEN-UHFFFAOYSA-N	No	6	580.137	0
18359629	myristoyl glycerol			C17H34O4	CCCCCCCCCCCCCC(=O)C(C(CO)O)O	XTYIERFVQLJHHI-UHFFFAOYSA-N	No	4.3	302.246	0
135911	Tolmetin glycinamide			C17H18N2O4	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)NCC(=O)O	IYNXNYQOVKPFMM-UHFFFAOYSA-N	No	2.1	314.127	0
18606716	l-glutamine glycine			C7H15N3O5	C(CC(=O)N)C(C(=O)O)N.C(C(=O)O)N	OMCVXIQHMVXMNN-DFWYDOINSA-N	Yes	NA	221.101	0
87068508	glycine l-serine			C5H12N2O5	C(C(C(=O)O)N)O.C(C(=O)O)N	ZVEUWSJUXREOBK-DKWTVANSSA-N	Yes	NA	180.075	0
11357	2-ETHYLANILINE			C8H11N	CCC1=CC=CC=C1N	MLPVBIWIRCKMJV-UHFFFAOYSA-N	No	1.7	121.089	0
6584	METHYL ACETATE	C17530	HMDB0031523	C3H6O2	CC(=O)OC	KXKVLQRXCPHEJC-UHFFFAOYSA-N	No	0.2	74.037	0
348482	Gitoxigenin			C23H34O5	CC12CCC(CC1CCC3C2CCC4(C3(CC(C4C5=CC(=O)OC5)O)O)C)O	PVAMXWLZJKTXFW-VQMOFDJESA-N	No	1.6	390.241	0
101752	Ethene-1,1-diol			C2H4O2	C=C(O)O	LONYOMRPNGXPGP-UHFFFAOYSA-N	No	0.4	60.021	0
703	flavitan			C27H33N9O15P2	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	VWWQXMAJTJZDQX-UHFFFAOYSA-N	No	-5	785.157	0
3051464	D 203			C17H19N3OS	C1COCCN1CCN2C3=CC=CC=C3SC4=C2N=CC=C4	PLFSKOIHTDLRHF-UHFFFAOYSA-N	No	2.7	313.125	0
3051593	D 202			C17H21N3S	CCN(CC)CCN1C2=CC=CC=C2SC3=C1N=CC=C3	PORVDLHJSPWDPW-UHFFFAOYSA-N	No	3.8	299.146	0
43677	HPOP			C6H12N2O3	CC(CN(CC(=O)C)N=O)O	PVRJOEAYRBQPLF-UHFFFAOYSA-N	No	-0.3	160.085	0
162375	osmium(4+) zinc iodide(1:1:6)			I6OsZn	[Zn+2].[I-].[I-].[I-].[I-].[I-].[I-].[Os+4]	WMCFPQGWSBFZFJ-UHFFFAOYSA-H	Yes	NA	1017.317	0
8902	DIPROPYLAMINE			C6H15N	CCCNCCC	WEHWNAOGRSTTBQ-UHFFFAOYSA-N	No	1.7	101.12	0
129671953	benzonaphthazepine			C18H13N	C1=CC=C2C(=C1)C=CC3=C2C4=C(C=C3)NC=CC=C4	CWFLEPHNJKBEDC-UHFFFAOYSA-N	No	5.3	243.105	0
439875	N-acetylmuramoyl-L-alanine			C14H24N2O9	CC(C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	ICMUIFDBEVJCQA-GFBFODDVSA-N	No	-2.3	364.148	0
24847750	l-Butaclamol			C25H31NO	CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O	ZZJYIKPMDIWRSN-RQTOMXEWSA-N	No	5	361.241	0
37459	d-Butaclamol			C25H31NO	CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O	ZZJYIKPMDIWRSN-HWBMXIPRSA-N	No	5	361.241	0
5359371	levallorphan	C07069	HMDB0014647	C19H25NO	C=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O	OZYUPQUCAUTOBP-QXAKKESOSA-N	No	3.5	283.194	0
23694214	Hydrocortisone sodium succinate	"C08178;D00978"		C25H33NaO8	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)[O-])O)C)O.[Na+]	HHZQLQREDATOBM-CODXZCKSSA-M	Yes	NA	484.207	0
135398728	2',3'-Cyclic GMP	C06194	HMDB0011629	C10H12N5O7P	C1=NC2=C(N1C3C4C(C(O3)CO)OP(=O)(O4)O)N=C(NC2=O)N	UASRYODFRYWBRC-UUOKFMHZSA-N	No	-3.4	345.047	0
469095	Cytidine analog			C11H16ClN3O5	C1C(C(OC1N2C=C(C(=NC2=O)NO)CCCl)CO)O	OUKJMVJELSVZDW-DJLDLDEBSA-N	No	-1	305.078	0
70269	6-Azathymine			C4H5N3O2	CC1=NNC(=O)NC1=O	XZWMZFQOHTWGQE-UHFFFAOYSA-N	No	-0.3	127.038	0
20439282	tris-glycine			C6H16N2O5	C(C(=O)O)N.C(C(CO)(CO)N)O	AXAVXPMQTGXXJZ-UHFFFAOYSA-N	Yes	NA	196.106	0
160883	Butylscopolamine			C21H30NO4+	CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C	YBCNXCRZPWQOBR-MWGADRMYSA-N	No	2.6	360.217	1
3094	Dioctylamine			C16H35N	CCCCCCCCNCCCCCCCC	LAWOZCWGWDVVSG-UHFFFAOYSA-N	No	6.6	241.277	0
86741158	propylamine water			C3H11NO	CCCN.O	WNEYXFDRCSFJCU-UHFFFAOYSA-N	Yes	NA	77.084	0
5488302	Harmol sulfate			C12H10N2O4S	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OS(=O)(=O)O	XOPVDDSGVTVABP-UHFFFAOYSA-N	No	2.6	278.036	0
5488285	Harmol glucuronide			C18H18N2O7	CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	CDBONOOLMKZYJF-PDHYLSHYSA-N	No	1.7	374.111	0
2910	cyclothiazide	"C12685;D01256"	HMDB0014744	C14H16ClN3O4S2	C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl	BOCUKUHCLICSIY-UHFFFAOYSA-N	No	2	389.027	0
87149943	water glutamine			C5H12N2O4	C(CC(=O)N)C(C(=O)O)N.O	OQWQUUUQDAYNKF-DFWYDOINSA-N	Yes	NA	164.08	0
90477010	Nitrohydrochloric acid			Cl3H4NO3	[N+](=O)(O)[O-].Cl.Cl.Cl	NICDRCVJGXLKSF-UHFFFAOYSA-N	Yes	NA	170.926	0
20496071	tripyridyltriazine			C18H12N6	C1=CC=NC(=C1)C2=C(N=NN=C2C3=CC=CC=N3)C4=CC=CC=N4	LJJZKMDEQVYRJX-UHFFFAOYSA-N	No	1.1	312.112	0
44465	Bromethalin	C18697		C14H7Br3F3N3O4	CN(C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-])C2=C(C=C(C=C2Br)Br)Br	USMZPYXTVKAYST-UHFFFAOYSA-N	No	6.2	576.792	0
7175	Propyl 4-hydroxybenzoate	D01422	HMDB0032574	C10H12O3	CCCOC(=O)C1=CC=C(C=C1)O	QELSKZZBTMNZEB-UHFFFAOYSA-N	No	3	180.079	0
636396	Bekanamycin sulfate	D01868		C18H39N5O14S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)N)N.OS(=O)(=O)O	YGTPKDKJVZOVCO-KELBJJLKSA-N	Yes	NA	581.221	0
5217	simfibrate	D01212		C23H26Cl2O6	CC(C)(C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl	JLRNKCZRCMIVKA-UHFFFAOYSA-N	No	6.2	468.111	0
71300936	Ampicillin sodium mixture with sulbactam sodium			C25H29N3Na2O9S2	CC1(C(C2C(S1(=O)=O)CC2=O)C(=O)[O-])C.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C.[Na+].[Na+]	NWOYIVRVSJDTLK-YSDBFZIDSA-L	Yes	NA	625.114	0
6335951	Venalot			C42H50NaO25S	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O.C1=CC=C2C(=C1)C=CC(=O)O2.OS(=O)(=O)O.[Na]	WIJKJARNQOXJNY-KVAGASMTSA-N	Yes	NA	1009.226	0
125641	7-Hydroxycoumarin glucuronide			C15H14O9	C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)C(=O)O)O)O)O	PRYLPCLGPXGILY-DKBOKBLXSA-N	No	0	338.064	0
76651	N-Allylglycine			C5H9NO2	C=CCNCC(=O)O	YVWGGGZYGSZDKW-UHFFFAOYSA-N	No	-2.2	115.063	0
167529	L-Allylglycine			C5H9NO2	C=CCC(C(=O)O)N	WNNNWFKQCKFSDK-BYPYZUCNSA-N	No	-2.3	115.063	0
135659033	Benzylpenicillenic acid			C16H18N2O4S	CC(C)(C(C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S	HKMIVRINPALWDY-ZDUSSCGKSA-N	No	2.9	334.099	0
3081023	Capso-dtc			C10H17NNa2O4S3	C1CCC(CC1)N(CC(CS(=O)(=O)[O-])O)C(=S)[S-].[Na+].[Na+]	YLTBYOKQUAOONW-UHFFFAOYSA-L	Yes	NA	357.012	0
5198	semustine	"C07640;D05822"		C10H18ClN3O2	CC1CCC(CC1)NC(=O)N(CCCl)N=O	FVLVBPDQNARYJU-UHFFFAOYSA-N	No	3.3	247.109	0
45266747	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate			C27H45O5-	CC(CCCC(C)C(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	CNWPIIOQKZNXBB-WBYPBBSPSA-M	No	5.9	449.327	-1
6454484	1-DMF			C10H19NO7	C1COCCN1C(C(=O)C(C(C(CO)O)O)O)O	MQDTXDVZHGTKQS-UUBZBTQISA-N	No	-3.4	265.116	0
123332	Oxonium			H3O+	[OH3+]	XLYOFNOQVPJJNP-UHFFFAOYSA-O	No	-0.5	19.018	1
90448	24297-59-4			C10H9NO2	C1=CC=C2C(=C1)C=CN2CC(=O)O	WQJFIWXYPKYBTO-UHFFFAOYSA-N	No	2.4	175.063	0
129852359	beta-hydroxyprednisolone			C21H28O6	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C(=CC34C)O)O	IDTCGADOYRIRKB-LACAPTJPSA-N	No	1.5	376.189	0
12594991	3-pyridinyl			C5H4N	C1=CN=C[C]=C1	KPCZJLGGXRGYIE-UHFFFAOYSA-N	No	0.6	78.034	0
22641325	benzonitrile HCl salt			C7H6ClN	C1=CC=C(C=C1)C#N.Cl	XDFORSMZCYHNBG-UHFFFAOYSA-N	Yes	NA	139.019	0
129811	Egyt 2509			C19H24Cl2N2O2	CC(CN1C2=CC=CC=C2OCOC3=C1C=C(C=C3)Cl)CN(C)C.Cl	FZCRQGMMAHHLMV-UHFFFAOYSA-N	Yes	NA	382.121	0
68624	Lomefloxacin hydrochloride	"C08053;D00873"		C17H20ClF2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O.Cl	KXEBLAPZMOQCKO-UHFFFAOYSA-N	Yes	NA	387.116	0
37614	Miloxacin	D02303		C12H9NO6	CON1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O	ABQYZRZVRIPTPI-UHFFFAOYSA-N	No	1.8	263.043	0
68707	Letosteine	D07380		C10H17NO4S2	CCOC(=O)CSCCC1NC(CS1)C(=O)O	IKOCLISPVJZJEA-UHFFFAOYSA-N	No	-1	279.06	0
120269	thiazoline			C3H5NS	C1CSC=N1	CBDKQYKMCICBOF-UHFFFAOYSA-N	No	0.4	87.014	0
7276419	42761-76-2			C18H21N3O3	COC1=CC(=CC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)CN	LSZPYDQEJZWJIJ-HNNXBMFYSA-N	No	1.5	327.158	0
151041	4-Methoxy-2-naphthylamine			C11H11NO	COC1=CC(=CC2=CC=CC=C21)N	SFKZPTYRENGBTJ-UHFFFAOYSA-N	No	2.9	173.084	0
6443940	3-CH3-Ivdu			C12H15IN2O5	CN1C(=O)C=CN(C1=O)C2C(CC(O2)COC=CI)O	HWWDFMZUSXVHAP-NCDMNOEPSA-N	No	0.1	394.003	0
50313	FIALURIDINE	D04181		C9H10FIN2O5	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)F)I	IPVFGAYTKQKGBM-BYPJNBLXSA-N	No	-0.9	371.962	0
150851	2'-Deoxy-2'-fluorouridine			C9H11FN2O5	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F	UIYWFOZZIZEEKJ-XVFCMESISA-N	No	-1	246.065	0
6443948	Tei 1338			C27H27NO3	COC(=O)C1=CC=CC=C1NC(=O)CCCC2CC2C=CC3=CC4=CC=CC=C4C=C3	FHWPXRMQJIZPDX-WWAXUJMESA-N	No	6.5	413.199	0
13848	1-CHLORODECANE			C10H21Cl	CCCCCCCCCCCl	ZTEHOZMYMCEYRM-UHFFFAOYSA-N	No	5.8	176.133	0
28928	Tert-Butyldimethylsilyl chloride			C6H15ClSi	CC(C)(C)[Si](C)(C)Cl	BCNZYOJHNLTNEZ-UHFFFAOYSA-N	No	NA	150.063	0
66108	chiorodimethylsilane			C2H7ClSi	C[SiH](C)Cl	YGHUUVGIRWMJGE-UHFFFAOYSA-N	No	NA	94.001	0
6443822	24-Dehydrovitamin D3			C27H42O	CC(CCC=C(C)C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	DCROKXXPZPPINM-YHJXBONMSA-N	No	7.5	382.324	0
135434015	Lixazinone			C21H28N4O3	CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)N=C4NC(=O)CN4C3	WUECXCBONAGRSA-UHFFFAOYSA-N	No	1.9	384.216	0
25059	2,2-DIBROMO-2-CYANOACETAMIDE		HMDB0034616	C3H2Br2N2O	C(#N)C(C(=O)N)(Br)Br	UUIVKBHZENILKB-UHFFFAOYSA-N	No	0.6	241.851	0
1793	5-dimethylamiloride			C8H12ClN7O	CN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N	RXMUPNVSYKGKMY-UHFFFAOYSA-N	No	0.1	257.079	0
11957609	Levallorphan tartrate			C23H31NO7	C=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O.C(C(C(=O)O)O)(C(=O)O)O	FWMLYVACGDQRFU-TXCKIBRGSA-N	Yes	NA	433.21	0
44668	INDALPINE			C15H20N2	C1CNCCC1CCC2=CNC3=CC=CC=C32	SADQVAVFGNTEOD-UHFFFAOYSA-N	No	3.3	228.163	0
115029	N6-Monobutyryl-cAMP			C14H18N5O7P	CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)O)O	NVGDLMUKSMHEQT-FRJWGUMJSA-N	No	-1.9	399.094	0
5282771	Cetoleic acid		"HMDB0002884;HMDB0031013"	C22H42O2	CCCCCCCCCCC=CCCCCCCCCCC(=O)O	KJDZDTDNIULJBE-QXMHVHEDSA-N	No	8.7	338.318	0
96821	dl-Alanyl-dl-serine		HMDB0028696	C6H12N2O4	CC(C(=O)NC(CO)C(=O)O)N	IPWKGIFRRBGCJO-UHFFFAOYSA-N	No	-4.3	176.08	0
161521	Pandex			C25H30N2O8	C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO	HAEYUVRYHUAJJK-UHFFFAOYSA-N	Yes	NA	486.2	0
6436172	Alfaprostol			C24H38O5	COC(=O)CCCC=CCC1C(CC(C1C#CC(CCC2CCCCC2)O)O)O	OZDSQCVLNUIYLN-OVFHROADSA-N	No	3.9	406.272	0
129853	1-[ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol			C9H17N5O	CCN(CC(C)O)C1=NN=C(C=C1)NN	OWMCFGLDBWRVDZ-UHFFFAOYSA-N	No	0	211.143	0
6996	2-Chlorobenzaldehyde			C7H5ClO	C1=CC=C(C(=C1)C=O)Cl	FPYUJUBAXZAQNL-UHFFFAOYSA-N	No	2.3	140.003	0
8010	MALONONITRILE			C3H2N2	C(C#N)C#N	CUONGYYJJVDODC-UHFFFAOYSA-N	No	-0.5	66.022	0
177756	16555-60-5			C9H8ClNO3	C1=CC=C(C(=C1)C(=O)NCC(=O)O)Cl	GVHWTQYNZUNGIA-UHFFFAOYSA-N	No	1.4	213.019	0
9906	OCTAFLUOROTOLUENE			C7F8	C1(=C(C(=C(C(=C1F)F)F)F)F)C(F)(F)F	USPWUOFNOTUBAD-UHFFFAOYSA-N	No	3.3	235.987	0
65593	Pengitoxin			C51H74O19	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C	JDYLJSDIEBHXPO-UHFFFAOYSA-N	No	3.9	990.482	0
516910	POTASSIUM NITRITE			KNO2	N(=O)[O-].[K+]	BXNHTSHTPBPRFX-UHFFFAOYSA-M	Yes	NA	84.957	0
8561	Dipentyl phthalate	C14300		C18H26O4	CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC	IPKKHRVROFYTEK-UHFFFAOYSA-N	No	5.8	306.183	0
12795736	delta7-Avenasterol	C15782	HMDB0006851	C29H48O	CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	MCWVPSBQQXUCTB-OQTIOYDCSA-N	No	8.6	412.371	0
129631605	sodium oleate sodium			C36H66Na2O4	CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+].[Na+]	CLKIEKJKZRINEI-GOJQJELCSA-L	Yes	NA	608.476	0
42723	Elliptinium			C18H17N2O+	CC1=C2C(=C(C3=C1C=C[N+](=C3)C)C)C4=C(N2)C=CC(=C4)O	YZQRAQOSAPWELU-UHFFFAOYSA-O	No	4.6	277.134	1
34055	EMEPRONIUM			C20H28N+	CC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C2=CC=CC=C2	JEJBJBKVPOWOQK-UHFFFAOYSA-N	No	4.8	282.222	1
71820	Emepronium Bromide	D07224		C20H28BrN	CC[N+](C)(C)C(C)CC(C1=CC=CC=C1)C2=CC=CC=C2.[Br-]	UVKFSMBPRQBNCH-UHFFFAOYSA-M	Yes	NA	361.141	0
2194	Anethole trithione	D01584		C10H8OS3	COC1=CC=C(C=C1)C2=CC(=S)SS2	KYLIZBIRMBGUOP-UHFFFAOYSA-N	No	2.8	239.974	0
25750	PHOSPHAMIDON			C10H19ClNO5P	CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl	RGCLLPNLLBQHPF-UHFFFAOYSA-N	No	1.3	299.069	0
10176082	ALUMINUM HYDROXIDE	C13391		AlH3O3	[OH-].[OH-].[OH-].[Al+3]	WNROFYMDJYEPJX-UHFFFAOYSA-K	Yes	NA	77.99	0
6328660	Algeldrate	D02807		AlH8O4	O.O.O.O.[Al]	YVKMMZAFUFUAAX-UHFFFAOYSA-N	Yes	NA	99.024	0
82917	Dichlorovanadocene			C10H10Cl2V-2	[CH-]1C=CC=C1.[CH-]1C=CC=C1.Cl[V]Cl	UMGIRDUNLQIEBM-UHFFFAOYSA-L	Yes	NA	250.96	-2
2728940	1-Deoxy-1-morpholino-D-fructose			C10H19NO6	C1COCCN1CC(=O)C(C(C(CO)O)O)O	JPANQHVKLYKLEB-OPRDCNLKSA-N	No	-2.9	249.121	0
2033049	L-Threoninol			C4H11NO2	CC(C(CO)N)O	MUVQIIBPDFTEKM-QWWZWVQMSA-N	No	-1.6	105.079	0
11228257	SIMes			C21H26N2	CC1=CC(=C(C(=C1)C)N2CC[N+](=[C-]2)C3=C(C=C(C=C3C)C)C)C	LSMWOQFDLBIYPM-UHFFFAOYSA-N	No	5.3	306.21	0
23671691	potassium canrenoate	D01943		C22H29KO4	CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC4(CCC(=O)[O-])O)C.[K+]	JTZQCHFUGHIPDF-RYVBEKKQSA-M	Yes	NA	396.17	0
5311077	Nuromax			C56H78N2O16+2	C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C	GBLRQXKSCRCLBZ-FPXOBSFESA-N	No	7.4	1034.535	2
91430	Phentolamine mesylate	D00509		C18H23N3O4S	CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O.CS(=O)(=O)O	OGIYDFVHFQEFKQ-UHFFFAOYSA-N	Yes	NA	377.141	0
68830	Doqualast			C13H8N2O3	C1=CC2=NC3=C(C=C(C=C3)C(=O)O)C(=O)N2C=C1	HMZDSBSMNLBGIW-UHFFFAOYSA-N	No	1.1	240.053	0
31762	Dihydro-beta-erythroidine	C13682		C16H21NO3	COC1CC=C2CCN3C2(C1)C4=C(CC3)COC(=O)C4	ALSKYCOJJPXPFS-BBRMVZONSA-N	No	0	275.152	0
71263	Mifentidine			C13H16N4	CC(C)N=CNC1=CC=C(C=C1)C2=CN=CN2	GOZUADYOHPCXLE-UHFFFAOYSA-N	No	1.8	228.137	0
92952	Pheniramine 4-aminosalicylate			C23H27N3O3	CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2.C1=CC(=C(C=C1N)O)C(=O)O	OJAJSEABEYJWLC-UHFFFAOYSA-N	Yes	NA	393.205	0
54690315	4-amino-2-hydroxybenzoate			C7H6NO3-	C1=CC(=C(C=C1N)[O-])C(=O)O	WUBBRNOQWQTFEX-UHFFFAOYSA-M	No	2	152.035	-1
6438729	Leukotriene A4 methyl ester			C21H32O3	CCCCCC=CCC=CC=CC=CC1C(O1)CCCC(=O)OC	WTKAVFHPLJFCMZ-WUHFFIFTSA-N	No	5.6	332.235	0
129641059	11-eicosatrienoic acid			C20H34O2	CCCCCCCCC=CCCCC=CC=CCCC(=O)O	HWXCSGWOPQCRRX-BAMGXZQPSA-N	No	7.2	306.256	0
6439489	IL-omega			C20H31IO2	CCCCCC1C(CC=CCC=CCC=CCCCC(=O)O1)I	SXXFNENRGADUMK-ILYOTBPNSA-N	No	7.1	430.137	0
148676	1-Aminocyclopropanol			C3H7NO	C1CC1(N)O	KFUSIRMDWATCKL-UHFFFAOYSA-N	No	-0.9	73.053	0
108079	Coprine	C08271		C8H14N2O4	C1CC1(NC(=O)CCC(C(=O)O)N)O	OEEZRBUCLFMTLD-YFKPBYRVSA-N	No	-3.4	202.095	0
7019105	H-SER-SER-OH			C6H12N2O5	C(C(C(=O)NC(CO)C(=O)O)N)O	XZKQVQKUZMAADP-IMJSIDKUSA-N	No	-4.9	192.075	0
5359390	Oxymorphone HCl	D00844		C17H20ClNO4	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O.Cl	BCGJBQBWUGVESK-KCTCKCTRSA-N	Yes	NA	337.108	0
152246	18690-42-1			C7H7NO6S	C1=CC(=C(C=C1[N+](=O)[O-])CS(=O)(=O)O)O	VZGUELDCIMLXIM-UHFFFAOYSA-N	No	0.1	232.999	0
4675622	3-nitrobenzene-1,2-diol			C6H5NO4	C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]	YHKWFDPEASWKFQ-UHFFFAOYSA-N	No	1.2	155.022	0
129633668	nitrocatechol sulfate			C6H3NO8S	C1=C2C(=C(C(=C1O)O)[N+](=O)[O-])OS(=O)(=O)O2	YVUVXDWZOYXNBF-UHFFFAOYSA-N	No	1.1	248.958	0
5447	thiodiglycol		HMDB0042033	C4H10O2S	C(CSCCO)O	YODZTKMDCQEPHD-UHFFFAOYSA-N	No	-0.6	122.04	0
9062	UNII-61R00HG0GB			C6H12O5	C1C(C(C(OC1O)CO)O)O	PMMURAAUARKVCB-ZXXMMSQZSA-N	No	-1.6	164.068	0
21284689	nitrobenzoxadiazole			C6H3N3O3	C1=CC(=C2C(=C1)ON=N2)[N+](=O)[O-]	UWAUSMGZOHPBJJ-UHFFFAOYSA-N	No	1.1	165.017	0
42560	Forphenicine			C9H9NO4	C1=CC(=C(C=C1C(C(=O)O)N)O)C=O	MWSKDGPKFCWPOF-UHFFFAOYSA-N	No	-2	195.053	0
133794	81927-47-1			C8H10N2O2	C1COC2=C(O1)C=C(C(=C2)N)N	FJRUWRJAJNEIKD-UHFFFAOYSA-N	No	0.3	166.074	0
68908	Forfenimex			C9H11NO4	C1=CC(=C(C=C1C(C(=O)O)N)O)CO	JRBXPUUAYKCCLQ-QMMMGPOBSA-N	No	-2.4	197.069	0
6449885	Aquocobalamin			C62H91CoN13O16P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[OH-].[Co+3]	WBSXYJYELWQLCJ-UHFFFAOYSA-K	Yes	NA	1363.578	0
14833	HEMATITE			Fe2O3	[O-2].[O-2].[O-2].[Fe+3].[Fe+3]	LIKBJVNGSGBSGK-UHFFFAOYSA-N	Yes	NA	159.855	0
60196302	Diethylaminoethyl-Sephacel			C18H38N2O6	CCN(CC)CCOCC1C(C(C(C(O1)O)OCCN(CC)CC)O)O	QLAJPGCDKRPRKU-UYTYNIKBSA-N	No	-0.5	378.273	0
8013	1,3-Propanedithiol		HMDB0031632	C3H8S2	C(CS)CS	ZJLMKPKYJBQJNH-UHFFFAOYSA-N	No	1.2	108.007	0
79148	1,4-Butanedithiol			C4H10S2	C(CCS)CS	SMTOKHQOVJRXLK-UHFFFAOYSA-N	No	1.5	122.022	0
10902	1,2-ETHANEDITHIOL		HMDB0031707	C2H6S2	C(CS)S	VYMPLPIFKRHAAC-UHFFFAOYSA-N	No	0.8	93.991	0
70236	1,5-Pentanedithiol			C5H12S2	C(CCS)CCS	KMTUBAIXCBHPIZ-UHFFFAOYSA-N	No	1.9	136.038	0
14491	1,6-HEXANEDITHIOL		HMDB0031709	C6H14S2	C(CCCS)CCS	SRZXCOWFGPICGA-UHFFFAOYSA-N	No	2.2	150.054	0
71996	Plomestane [USAN:INN]			C21H26O2	CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34CC#C	JKPDEYAOCSQBSZ-DWFCFSAGSA-N	No	2.8	310.193	0
15337	Mercury(II) acetate			C4H6HgO4	CC(=O)[O-].CC(=O)[O-].[Hg+2]	BRMYZIKAHFEUFJ-UHFFFAOYSA-L	Yes	NA	319.997	0
112117	3-Iodo-L-thyronine			C15H14INO4	C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CC(C(=O)O)N)I	SXQVOFSDWXYIRP-ZDUSSCGKSA-N	No	0.4	398.997	0
101234	3709-21-5			C11H12O4	C1=CC=C(C=C1)CCC(C(=O)O)C(=O)O	IUZIGXNXWJEZLU-UHFFFAOYSA-N	No	1.7	208.074	0
5748733	ENVIROXIME	D04012		C17H18N4O3S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=NO)C3=CC=CC=C3)N=C1N	IWKXBHQELWQLHF-CAPFRKAQSA-N	No	3.1	358.11	0
66007	Trihexyphenidyl hydrochloride	D00787		C20H32ClNO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O.Cl	QDWJJTJNXAKQKD-UHFFFAOYSA-N	Yes	NA	337.217	0
207843	Trihexylphenedyl			C20H31NO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	HWHLPVGTWGOCJO-FQEVSTJZSA-N	No	4.5	301.241	0
23615940	propranolol dihydrochloride			C16H23Cl2NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl.Cl	WRIIKRVFVCHXPS-UHFFFAOYSA-N	Yes	NA	331.111	0
6431	HEXAFLUOROETHANE			C2F6	C(C(F)(F)F)(F)(F)F	WMIYKQLTONQJES-UHFFFAOYSA-N	No	2	137.99	0
24504	CALCIUM HYPOCHLORITE	D01727		CaCl2O2	[O-]Cl.[O-]Cl.[Ca+2]	ZKQDCIXGCQPQNV-UHFFFAOYSA-N	Yes	NA	141.89	0
71247	Iodecimol			C35H44I6N6O16	C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)C(=O)CC(=O)N(CCO)C2=C(C(=C(C(=C2I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I	RHISTIGVAKTTCM-UHFFFAOYSA-N	No	-3.1	1565.708	0
71276	UNII-M6S6O570YO	D07910		C45H80N2O17S	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O.CC(=O)NC(CS)C(=O)O	HXKNXCFNAJGZCM-PWOIWMLJSA-N	Yes	NA	952.518	0
133905	Desmethylofloxacin			C17H18FN3O4	CN1CCN(CC1)C2=C(C=C3C4=C2OCCN4C=C(C3=O)C(=O)O)F	RTWRSOHWLYXRRX-UHFFFAOYSA-N	No	-0.8	347.128	0
10362217	Ofloxacin N-oxide			C18H20FN3O5	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC[N+](CC4)(C)[O-])F)C(=O)O	MVLAUMUQGRQERL-UHFFFAOYSA-N	No	1.3	377.139	0
2770	Platinum dichloride			Cl2Pt	Cl[Pt]Cl	CLSUSRZJUQMOHH-UHFFFAOYSA-L	No	NA	264.902	0
68113218	hydroxyphenylphenylhydantoin			C15H12N2O3	C1=CC=C(C=C1)N2C(C(=O)N(C2=O)C3=CC=CC=C3)O	KRQICYNPVADAEM-UHFFFAOYSA-N	No	1.9	268.085	0
6437848	Zoapatle			C20H34O4	CC(CCCC1(C(CCC(=CCO)CO1)O)C)C(=O)CC=C(C)C	XRDHAXIOHKTIGF-UKHUEATNSA-N	No	2.3	338.246	0
8276	Ambutonium bromide			C20H27BrN2O	CC[N+](C)(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N.[Br-]	VTAGVKVPFBOVRM-UHFFFAOYSA-N	Yes	NA	390.131	0
44412106	Nal-Arg			C19H25N5O3	C1=CC=C2C=C(C=CC2=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N	IARMVHGFNATOQB-HOTGVXAUSA-N	No	-1.6	371.196	0
10486576	ACTINOMYCIN V			C62H84N12O17	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CC(=O)CN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	GQZJMUMSSGCVFS-IRFLANFNSA-N	No	2.8	1268.608	0
69325	p-Tolyl isocyanate			C8H7NO	CC1=CC=C(C=C1)N=C=O	MGYGFNQQGAQEON-UHFFFAOYSA-N	No	3.3	133.053	0
10418702	103429-32-9			C51H69N13O11S2	CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O	OFMQLVRLOGHAJI-FGHAYEPSSA-N	No	-0.1	1103.468	0
147129	DEGA	C10936		C21H27N3O2	CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C	KWYCPUNAAYFHAK-UHFFFAOYSA-N	No	3.1	353.21	0
5255575	AC1NQVDM			C12H8N2O8P-	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)([O-])OC2=CC=C(C=C2)[N+](=O)[O-]	MHSVUSZEHNVFKW-UHFFFAOYSA-M	No	1	339.002	-1
135413503	Etintidine			C12H16N6S	CC1=C(N=CN1)CSCCN=C(NCC#C)NC#N	KEDVUOWPLAHMLZ-UHFFFAOYSA-N	No	0.4	276.116	0
67785958	Tos-Glu-Pro-Arg-pNA			C29H38N8O9S	CC1=CC=C(C=C1)S(=O)(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]	MTCLYMUPMFYUIG-HJOGWXRNSA-N	No	0.5	674.248	0
6438629	4-Hydroxyretinoic acid	C16677	HMDB0006254	C20H28O3	CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	KGUMXGDKXYTTEY-FRCNGJHJSA-N	No	4.5	316.204	0
5282761	cis-vaccenic acid	C21944		C18H34O2	CCCCCCC=CCCCCCCCCCC(=O)O	UWHZIFQPPBDJPM-FPLPWBNLSA-N	No	6.5	282.256	0
76958643	Rutamycinum			C44H72O11	CCC1CCC2C(C(CC3(O2)CCC(C(O3)CC(C)O)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	LVWVMRBMGDJZLM-BONFEJLISA-N	No	6.6	776.507	0
25212	MAGNESIUM NITRATE			MgN2O6	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Mg+2]	YIXJRHPUWRPCBB-UHFFFAOYSA-N	Yes	NA	147.961	0
202877	Magnesium nitrate hexahydrate			H12MgN2O12	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Mg+2]	MFUVDXOKPBAHMC-UHFFFAOYSA-N	Yes	NA	256.024	0
151915	2,4,6-Tribromo-3-hydroxybenzoic acid			C7H3Br3O3	C1=C(C(=C(C(=C1Br)O)Br)C(=O)O)Br	YDBHVMTTYXWHLI-UHFFFAOYSA-N	No	4.3	373.761	0
13126	Neodin-depositum			C26H38O4	CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C	VVOIQBFMTVCINR-UHFFFAOYSA-N	No	4.5	414.277	0
6420032	Mycostatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-GLBPGAGLSA-N	No	-0.2	925.503	0
28094	Millerite			NiS	S=[Ni]	WWNBZGLDODTKEM-UHFFFAOYSA-N	No	NA	89.907	0
4648096	Acid Violet		HMDB0033385	C39H41N3O6S2	CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-]	IHZXTIBMKNSJCJ-UHFFFAOYSA-N	No	6.1	711.244	0
92205	Acid Violet 17			C41H44N3NaO6S2	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC3=CC(=CC=C3)S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+]	FJBHGWADYLMEJG-UHFFFAOYSA-M	Yes	NA	761.257	0
11084032	TEAF			C7H17NO2	CCN(CC)CC.C(=O)O	PTMFUWGXPRYYMC-UHFFFAOYSA-N	Yes	NA	147.126	0
4677380	Asp-Ala		HMDB0028746	C7H12N2O5	CC(C(=O)O)NC(=O)C(CC(=O)O)N	DVUFTQLHHHJEMK-UHFFFAOYSA-N	No	-4.1	204.075	0
448338	ubiquinol-7			C44H68O4	CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	PFIUSPPKANBDHQ-RJYQSXAYSA-N	No	14.6	660.512	0
135411729	16834-13-2			C40H26N8	C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=CC=NC=C6)C7=CC=NC=C7)C8=CC=NC=C8)C=C3)C9=CC=NC=C9	DNZSHSJERXNJGX-UHFFFAOYSA-N	No	6.1	618.228	0
14196955	CHEMBL46601			C20H20N2	CN1C2=CC=CC=C2C=C1CN(CC#C)CC3=CC=CC=C3	CWMLCAPPGQQUFK-UHFFFAOYSA-N	No	3.9	288.163	0
7996	2-Isopropoxyethanol			C5H12O2	CC(C)OCCO	HCGFUIQPSOCUHI-UHFFFAOYSA-N	No	0.1	104.084	0
166717	trioxidane			H2O3	OOO	JSPLKZUTYZBBKA-UHFFFAOYSA-N	No	-0.9	50	0
716121	(-)-chlorpheniramine			C16H19ClN2	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	SOYKEARSMXGVTM-OAHLLOKOSA-N	No	3.4	274.124	0
130462	Toxin 7			C24H28Cl4N2O2	C1=CC(=CC=C1C2=CC=C(C=C2)C(C=O)N(CCCl)CCCl)C(C=O)N(CCCl)CCCl	GFRHEOMWAJJZSF-UHFFFAOYSA-N	No	5	518.088	0
218723	A 231			C20H35ClN2O2	CCCCCCCCOC1=CC=C(C=C1)NC(=O)CN(CC)CC.Cl	WMASUUMPNZIYTL-UHFFFAOYSA-N	Yes	NA	370.239	0
54704755	Sch 12223			C18H18N2O2	CCCCC1=C(C2=C(N=CC=C2)N(C1=O)C3=CC=CC=C3)O	JLZALTSJCUTKBP-UHFFFAOYSA-N	No	3.6	294.137	0
18652857	amino lysine			C6H15N3O2	C(CCN)CC(C(=O)O)NN	VEASIOSTNPNFHD-YFKPBYRVSA-N	No	-3.5	161.116	0
8893	Piperazine dihydrochloride			C4H12Cl2N2	C1CNCCN1.Cl.Cl	CVVIJWRCGSYCMB-UHFFFAOYSA-N	Yes	NA	158.038	0
122623	Z-Pro-prolinal			C18H22N2O4	C1CC(N(C1)C(=O)C2CCCN2C(=O)OCC3=CC=CC=C3)C=O	ORZXYSPOAVJYRU-HOTGVXAUSA-N	No	1.7	330.158	0
41446	ACODAZOLE			C20H19N5O	CC1=CC(=C2C(=CC=C3C2=NC=N3)N1)NC4=CC=C(C=C4)N(C)C(=O)C	YHHUQUILBRTPTF-UHFFFAOYSA-N	No	2.4	345.159	0
127452	99933-16-1			C15H27NO11	CC(=O)NC(C=O)C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)OC)O	ONETVDVNEZHXBB-JKVVGOODSA-N	No	-4.5	397.158	0
30843	DEXETIMIDE	D03711		C23H26N2O2	C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4	LQQIVYSCPWCSSD-HSZRJFAPSA-N	No	3.1	362.199	0
3585	Hemicholinium			C24H34N2O4+2	C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C	JIWUESGGKYLPPG-UHFFFAOYSA-N	No	1	414.252	2
13725892	Calcium tartrate			C4H4CaO6	C(C(C(=O)[O-])O)(C(=O)[O-])O.[Ca+2]	GUPPESBEIQALOS-UHFFFAOYSA-L	Yes	NA	187.963	0
96224	Hexamethylenelauramide			C18H35NO	CCCCCCCCCCCC(=O)N1CCCCCC1	MXDYUONTWJFUOK-UHFFFAOYSA-N	No	6.1	281.272	0
3035541	Dihydroambazone			C8H13N7S	C1=CC(=CC=C1NNC(=S)N)NN=C(N)N	AKWDOGLAMMTADN-UHFFFAOYSA-N	No	0.2	239.095	0
160729	08/01/4049			C13H14N4O4S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=NC=N2)OC	GYUQXNLLHFAYDF-UHFFFAOYSA-N	No	0.6	322.074	0
13043	1-Phenyl-1-cyclohexene			C12H14	C1CCC(=CC1)C2=CC=CC=C2	WCMSFBRREKZZFL-UHFFFAOYSA-N	No	4.5	158.11	0
38050	Acetamidoglutethimide			C15H18N2O3	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)NC(=O)C	PBWKSBSBPBMFIS-UHFFFAOYSA-N	No	1.1	274.132	0
5282142	Melinamide [INN:JAN]			C26H41NO	CCCCCC=CCC=CCCCCCCCC(=O)NC(C)C1=CC=CC=C1	RWIUTHWKQHRQNP-ZDVGBALWSA-N	No	8.2	383.319	0
11248	FERROUS CARBONATE			CFeO3	C(=O)([O-])[O-].[Fe+2]	RAQDACVRFCEPDA-UHFFFAOYSA-L	Yes	NA	115.92	0
11603	1-FLUOROPENTANE			C5H11F	CCCCCF	OEPRBXUJOQLYID-UHFFFAOYSA-N	No	2.3	90.084	0
9760	1-FLUOROHEXANE			C6H13F	CCCCCCF	OFERIJCSHDJMSA-UHFFFAOYSA-N	No	3.4	104.1	0
122308	o-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine			C7H4F5NO	C(C1=C(C(=C(C(=C1F)F)F)F)F)ON	UOISMTPJFYEVBW-UHFFFAOYSA-N	No	1.3	213.021	0
15234	Pivalic anhydride			C10H18O3	CC(C)(C)C(=O)OC(=O)C(C)(C)C	PGZVFRAEAAXREB-UHFFFAOYSA-N	No	2.7	186.126	0
151469	2-(2,4-Dimethylphenyl)indan-1,3-dione			C17H14O2	CC1=CC(=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O)C	JMYHHWKXFCFDSK-UHFFFAOYSA-N	No	3.6	250.099	0
3035926	AN 12			C21H43NO5P	CCCCCCCCCCCCOP(=O)(O)OC1CC(N(C(C1)(C)C)[O])(C)C	VNPFSLNALGAUGL-UHFFFAOYSA-N	No	3.6	420.288	0
53439202	6-Hexadecenoic acid			C16H30O2	CCCCCCCCCC=CCCCCC(=O)O	NNNVXFKZMRGJPM-UHFFFAOYSA-N	No	6.2	254.225	0
6587	NITROETHANE	C01837		C2H5NO2	CC[N+](=O)[O-]	MCSAJNNLRCFZED-UHFFFAOYSA-N	No	0.2	75.032	0
6366872	AC1O4G4W			C23H38O4	CCCCC(C)(C)C(C=CC1C(CC(=C)C1CC=CCCCC(=O)O)O)O	WMLGLMGSFIXSGO-ZEOGUJRDSA-N	No	4.3	378.277	0
53626	Denzimol			C19H20N2O	C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(CN3C=CN=C3)O	IAWIJHCUEPVIOO-UHFFFAOYSA-N	No	3.4	292.158	0
5280741	Trioxilin A3	C04843		C20H34O5	CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)O)O)O)O	WPLPEZUSILBTGP-UIKNIFMXSA-N	No	3.1	354.241	0
44461163	CHEMBL1048			C30H31N3O6S	CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CNC4=C3C=C(C=C4)NC(=O)OC5CCCC5)OC	FJVVJMGKCIJNGX-UHFFFAOYSA-N	No	5.6	561.193	0
185839	Stannous phytate			C6H18O24P6Sn+2	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Sn+2]	HKYXYLUKNVSNLK-UHFFFAOYSA-N	Yes	NA	779.764	2
10379	INDOPHENOL			C12H9NO2	C1=CC(=O)C=CC1=NC2=CC=C(C=C2)O	RSAZYXZUJROYKR-UHFFFAOYSA-N	No	1.5	199.063	0
9576861	L 656575			C24H26N6O8S2	CC1C(=C(N2C(O1)C(C2=O)NC(=O)C(=NOC(C)(C)C(=O)O)C3=CSC(=N3)N)C(=O)[O-])CSC4=CC=[N+](C=C4)C	AXPAGQFNDQXHIX-SHEAVQNQSA-N	No	1.6	590.125	0
3081120	Lga-afc			C29H40F3N7O7	CC(C)CC(C(=O)NCC(=O)NC(=O)C(CCCN=C(N)N)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)OC(C)(C)C	PHRPJBROAGODAG-PMACEKPBSA-N	No	2.5	655.294	0
71274	Ramixotidine			C16H21N3O3S	CN(C)CC1=CC=C(O1)CSCCNC(=O)C2=C[N+](=CC=C2)[O-]	HIVRCMFJEMKPDS-UHFFFAOYSA-N	No	0.3	335.13	0
14709	Dehydroepiandrosterone acetate			C21H30O3	CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C	NCMZQTLCXHGLOK-ZKHIMWLXSA-N	No	3.8	330.219	0
23668602	Sodium L-pyroglutamate			C5H6NNaO3	C1CC(=O)NC1C(=O)[O-].[Na+]	CRPCXAMJWCDHFM-DFWYDOINSA-M	Yes	NA	151.025	0
12598	BUTAPERAZINE	D02642		C24H31N3OS	CCCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C	DVLBYTMYSMAKHP-UHFFFAOYSA-N	No	5	409.219	0
82325	Pyrithioxin dihydrochloride			C16H22Cl2N2O4S2	CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C.Cl.Cl	HRZWYHGGJOWGRI-UHFFFAOYSA-N	Yes	NA	440.04	0
53698	CETAMOLOL			C16H26N2O4	CC(C)(C)NCC(COC1=CC=CC=C1OCC(=O)NC)O	UWCBNAVPISMFJZ-UHFFFAOYSA-N	No	1.4	310.189	0
56051	Zaltidine			C8H10N6S	CC1=NC=C(N1)C2=CSC(=N2)N=C(N)N	GIMNAEMRNXUAQP-UHFFFAOYSA-N	No	0	222.069	0
7808	4-BROMOPHENOL	C14453	HMDB0062397	C6H5BrO	C1=CC(=CC=C1O)Br	GZFGOTFRPZRKDS-UHFFFAOYSA-N	No	2.6	171.952	0
94262	3415-70-1			C25H39FN2O7	CCCCCCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)F)OC(=O)CCCCCCC	MHHHJDVJXRSMRN-PWRODBHTSA-N	No	5.4	498.274	0
16622	Eticyclidine			C14H21N	CCNC1(CCCCC1)C2=CC=CC=C2	IFYLVUHLOOCYBG-UHFFFAOYSA-N	No	3.3	203.167	0
120160	Histamine hydrochloride			C5H10ClN3	C1=C(NC=N1)CCN.Cl	IVCJGQQPPHYHBS-UHFFFAOYSA-N	Yes	NA	147.056	0
3085040	Penicilloyl polylysine			C22H30N4O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)O)C	INLLJVOEAABJFM-OSNVTACLSA-N	No	-0.9	462.194	0
129682905	arabinosyl-5-azacytidine			C13H20N4O9	C1C(C(C(C(O1)C2(C(C(C(O2)CO)O)O)N3C=NC(=NC3=O)N)O)O)O	QQCALQBRLMINJW-SEXDWBEFSA-N	No	-4.9	376.123	0
46173022	c1440			C32H47N7O22P3S2-	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSOC(=O)CC(C)(C4=CC=C(C=C4)CS(=O)(=O)[O-])O)O	PIYJEYUSDIBBGX-UHFFFAOYSA-M	No	-6.2	1038.143	-1
100651	Clomesone			C4H9ClO5S2	CS(=O)(=O)CS(=O)(=O)OCCCl	SEHSPJCWCBQHPF-UHFFFAOYSA-N	No	-0.3	235.958	0
536683	Oxazolidine			C3H7NO	C1COCN1	WYNCHZVNFNFDNH-UHFFFAOYSA-N	No	-0.5	73.053	0
164001	6-Bromo-2,5-dihydroxythiophenol			C6H5BrO2S	C1=CC(=C(C(=C1O)S)Br)O	SVHPPUKUWCKOTM-UHFFFAOYSA-N	No	2.1	219.919	0
151181	2-Bromo-1,4-benzoquinone			C6H3BrO2	C1=CC(=O)C(=CC1=O)Br	PYEQXZOIQJWYAH-UHFFFAOYSA-N	No	1.2	185.932	0
100922325	2-Bromo-(diglutathion-S-yl)hydroquinone			C26H35BrN6O14S2	C1=C(C(=C(C(=C1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Br)O	IPZFZWSETAUHHX-CYDGBPFRSA-N	No	-7.1	798.084	0
66049	4-Bromothiophenol			C6H5BrS	C1=CC(=CC=C1S)Br	FTBCOQFMQSTCQQ-UHFFFAOYSA-N	No	3.2	187.93	0
86740703	phenyl-2-aminoethyl-selenide			C16H20N2Se	C1=CC=C(C=C1)C(C[Se]CC(C2=CC=CC=C2)N)N	HIAANKOGDPDUBJ-UHFFFAOYSA-N	No	NA	320.079	0
133674	PAESe			C8H11NSe	C1=CC=C(C=C1)[Se]CCN	ZVWHXJQEPOSKDN-UHFFFAOYSA-N	No	NA	201.006	0
7766	DIETHYL CARBONATE		HMDB0059844	C5H10O3	CCOC(=O)OCC	OIFBSDVPJOWBCH-UHFFFAOYSA-N	No	1.2	118.063	0
6917815	PENTOPRIL	D03760		C18H23NO5	CCOC(=O)C(C)CC(C)C(=O)N1C(CC2=CC=CC=C21)C(=O)O	NVXFXLSOGLFXKQ-JMSVASOKSA-N	No	2.6	333.158	0
949	N,N-dimethylaniline	C02846	HMDB0001020	C8H11N	CN(C)C1=CC=CC=C1	JLTDJTHDQAWBAV-UHFFFAOYSA-N	No	2.3	121.089	0
2806	90055-48-4			C16H16ClNO2S	COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3	GKTWGGQPFAXNFI-UHFFFAOYSA-N	No	3.8	321.059	0
152954	28129-90-0		HMDB0060866	C15H14N2O4	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC(C(C=C3)O)O	FEEKFEKCXIDMIS-UHFFFAOYSA-N	No	-0.3	286.095	0
71926	Amezinium methylsulfate	D01304		C12H15N3O5S	COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2.COS(=O)(=O)[O-]	ZEASXVYVFFXULL-UHFFFAOYSA-N	Yes	NA	313.073	0
54267232	n-nitrosobutyl(4-hydroxybutyl)amine			C8H18N2O2	C(CCN=O)CNCCCCO	RHPQMFPWHNQYCG-UHFFFAOYSA-N	No	-0.1	174.137	0
10597	Isoequilenin			C18H18O2	CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)O	PDRGHUMCVRDZLQ-UHFFFAOYSA-N	No	3.5	266.131	0
63049	Dexamethasone dipropionate	D01632		C28H37FO7	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC	CIWBQSYVNNPZIQ-PKWREOPISA-N	No	3.6	504.252	0
63045	Dexamethasone 17-propionate			C25H33FO6	CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO	ITYMTTQVNYAJAA-OCUNRLNVSA-N	No	2.6	448.226	0
6540	Tris(2-butoxyethyl) phosphate	C14446		C18H39O7P	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	WTLBZVNBAKMVDP-UHFFFAOYSA-N	No	2.8	398.243	0
5490336	Bombesin nonapeptide			C47H71N15O11S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)N	XXFIWKDBCZWORZ-YQZUKWOLSA-N	No	-2.1	1053.518	0
636407	Dilevalol hydrochloride	D01906		C19H25ClN2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl	WQVZLXWQESQGIF-WJKBNZMCSA-N	Yes	NA	364.155	0
65115	3150-24-1	C04452		C12H15NO8	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	IFBHRQDFSNCLOZ-YBXAARCKSA-N	No	-0.4	301.08	0
129655553	glucosyl-galactosyl-hydroxylysine			C18H34N2O13	C(CC(C(=O)O)N(C1C(C(C(C(O1)CO)O)O)O)C2C(C(C(C(O2)CO)O)O)O)C(CN)O	TXSJTPLTUJRKQD-HIPBKHKASA-N	No	-7.5	486.206	0
92930	2492-87-7			C12H15NO8	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	IFBHRQDFSNCLOZ-RMPHRYRLSA-N	No	-0.4	301.08	0
16212596	103831-11-4			C4H12Cl2N2	C1CNCC1N.Cl.Cl	NJPNCMOUEXEGBL-UHFFFAOYSA-N	Yes	NA	158.038	0
5492405	Tavtgagas			C38H60N12O15	CC(C)C(C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N	HGUIGIFJDSEBMS-YZUVYHPZSA-N	No	-7.4	924.43	0
67523266	methylene adenosine			C11H13N5O4	C=C(C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)O	ASBOLXDCUPEBHB-PRKAOEEVSA-N	No	-0.3	279.097	0
6376897	DA 3505			C20H20N2O3	CC(=CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)CO	MOKPRIJKDCGLKJ-NTCAYCPXSA-N	No	1.9	336.147	0
5821	DL-Homatropine hydrobromide			C16H22BrNO3	CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O.Br	DWSGTFTVBLXELC-UHFFFAOYSA-N	Yes	NA	355.078	0
273030	Tuscodin			C22H29NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O.C(C(C(=O)O)O)(C(=O)O)O	ZGSZBVAEVPSPFM-UHFFFAOYSA-N	Yes	NA	451.184	0
5311358	[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate			C45H85O19P3	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC	IGQSAMXNWMLOOS-GGDMTQDZSA-N	No	8.3	1022.49	0
3048519	D 234			C18H20ClN3O3S	C1COCCN1CCOC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	ZRUDAAOQWDEZLD-UHFFFAOYSA-N	Yes	NA	393.091	0
111306	L-prolinamide	C19781		C5H10N2O	C1CC(NC1)C(=O)N	VLJNHYLEOZPXFW-BYPYZUCNSA-N	No	-0.9	114.079	0
23689558	Cesium Trifluoroacetate			C2CsF3O2	C(=O)(C(F)(F)F)[O-].[Cs+]	RJYSYRSELCQCSO-UHFFFAOYSA-M	Yes	NA	245.89	0
24835641	Novasmasol			C22H36N2O10S	CC(C)[NH2+]CC(C1=CC(=CC(=C1)O)O)O.CC(C)[NH2+]CC(C1=CC(=CC(=C1)O)O)O.[O-]S(=O)(=O)[O-]	MKFFGUZYVNDHIH-UHFFFAOYSA-N	Yes	NA	520.209	0
9419	Dibenzepin	D07812		C18H21N3O	CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C	QPGGEKPRGVJKQB-UHFFFAOYSA-N	No	2.7	295.168	0
443945	Dibenzepin hydrochloride	D01314		C18H22ClN3O	CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C.Cl	RJPZIQRLRMWPRF-UHFFFAOYSA-N	Yes	NA	331.145	0
6971089	3-butenoate			C4H5O2-	C=CCC(=O)[O-]	PVEOYINWKBTPIZ-UHFFFAOYSA-M	No	1.2	85.029	-1
5460770	pyrrolidine-2-carboxylate			C5H8NO2-	C1CC(NC1)C(=O)[O-]	ONIBWKKTOPOVIA-UHFFFAOYSA-M	No	-1.9	114.056	-1
6917881	Moveltipril calcium			C38H58CaN4O10S2	CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)[O-].CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)[O-].[Ca+2]	CUZMQPZYCDIHQL-VCTVXEGHSA-L	Yes	NA	834.322	0
123886	Dif-1 (dictyostelium)			C13H16Cl2O4	CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O	VUDQSRFCCHQIIU-UHFFFAOYSA-N	No	4.6	306.043	0
68902	Timegadine			C20H23N5S	CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=NC=CS4	SQVNITZYWXMWOG-UHFFFAOYSA-N	No	4.4	365.167	0
3081391	Fructosyl-glycine		HMDB0060278	C8H15NO7	C(C(C(C(C(=O)CNCC(=O)O)O)O)O)O	YGUYJMQMTNJNFS-LPBLVHEISA-N	No	-5.7	237.085	0
10891366	2-amino-5-bromo-3-(hydroxymethyl)pyridine			C6H7BrN2O	C1=C(C(=NC=C1Br)N)CO	HIVQAWXDBPYNDU-UHFFFAOYSA-N	No	0.9	201.974	0
6434889	AVERMECTIN B1A			C48H72O14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	RRZXIRBKKLTSOM-XPNPUAGNSA-N	No	3.8	872.492	0
7567	101-61-1	C14135		C17H22N2	CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C	JNRLEMMIVRBKJE-UHFFFAOYSA-N	No	3.9	254.178	0
407091	4-methylpyrimidin-2-ol			C5H6N2O	CC1=CC=NC(=O)N1	AHHHDTLXONDKQF-UHFFFAOYSA-N	No	-1.4	110.048	0
65564	Trifluoroacetaldehyde			C2HF3O	C(=O)C(F)(F)F	JVTSHOJDBRTPHD-UHFFFAOYSA-N	No	0.8	97.998	0
6432077	Uranyl fluoride			F2O2U	O=[U+2]=O.[F-].[F-]	KCKICANVXIVOLK-UHFFFAOYSA-L	Yes	NA	308.037	0
5899068	Methysticin			C15H14O5	COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3	GTEXBOVBADJOQH-DUXPYHPUSA-N	No	2.4	274.084	0
12644026	1,7-DIIODOHEPTANE			C7H14I2	C(CCCI)CCCI	ZZHWQLNCPAJXJE-UHFFFAOYSA-N	No	5.2	351.918	0
146818	Panacyl bromide			C23H15BrO3	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)OC4=CC=C(C=C4)C(=O)CBr	QHXHFBODVCCJIP-UHFFFAOYSA-N	No	6.3	418.02	0
440907	PR Toxin	C06079		C17H20O6	CC1C(C2C(O2)C3=CC(=O)C4(CC13C)C(O4)(C)C=O)OC(=O)C	GSPFUBNBRPVALJ-VIEAGMIOSA-N	No	0.2	320.126	0
3035451	almitrine-raubasine			C47H53F2N9O3	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C	LWKZCNVWFBSPKH-FVLLGJNOSA-N	Yes	NA	829.424	0
6602341	Apalcillin			C25H23N5O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C4=CNC5=C(C4=O)N=CC=C5)C(=O)O)C	XMQVYNAURODYCQ-SLFBBCNNSA-N	No	2.2	521.137	0
42510	Binedaline			C19H23N3	CN(C)CCN(C)N1C=C(C2=CC=CC=C21)C3=CC=CC=C3	SXYFFMXPDDGOEK-UHFFFAOYSA-N	No	4.2	293.189	0
135612718	Paulomycin			C27H34N2O15S	CC=C(C(=O)OC1C(OC(C(C1OC2CC(C(C(O2)C)O)OC)O)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)N=C=S	JDQIPVJZDQWDSX-RBBXPHQJSA-N	No	-0.2	658.168	0
135889914	Paldimycin			C87H126N8O46S6	CCC(C)C(=O)OC(C)C1(C(OC(CC1OC)OC2C(C(OC(C2OC(=O)C(C(C)SCC(C(=O)O)NC(=O)C)NC(=S)SCC(C(=O)O)NC(=O)C)COC(=O)C)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)C)O.CC1C(C(CC(O1)OC2C(C(OC(C2OC(=O)C(C(C)SCC(C(=O)O)NC(=O)C)NC(=S)SCC(C(=O)O)NC(=O)C)COC(=O)C)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)OC)(C(C)OC(=O)C(C)C)O	VSHJMNNDPYEUOT-ILYCIZJESA-N	Yes	NA	2210.609	0
152911	Trinonadecanoylglycerol			C60H116O6	CCCCCCCCCCCCCCCCCCC(=O)C(CO)(C(C(=O)CCCCCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCCC)O)O	IGMIWLKYIDHSFW-UHFFFAOYSA-N	No	24.2	932.877	0
24930	CHROMIC SULFATE			Cr2O12S3	[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cr+3].[Cr+3]	GRWVQDDAKZFPFI-UHFFFAOYSA-H	Yes	NA	391.736	0
24599	STRONTIUM CHROMATE			CrO4Sr	[O-][Cr](=O)(=O)[O-].[Sr+2]	NVKTUNLPFJHLCG-UHFFFAOYSA-N	Yes	NA	203.826	0
6992083	N-acetyl-L-aspartyl-L-glutamate			C11H13N2O8-3	CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	OPVPGKGADVGKTG-BQBZGAKWSA-K	No	-0.2	301.067	-3
129265	N-(4-Benzyloxybenzyl)acetohydroxamic acid			C16H17NO3	CC(=O)N(CC1=CC=C(C=C1)OCC2=CC=CC=C2)O	LWIAYVCOMRXMSJ-UHFFFAOYSA-N	No	2.2	271.121	0
6439067	106328-50-1			C15H19NO2	CC(=O)N(CC=CC1=CC2=C(CCCC2)C=C1)O	VGYAMSPCWFTNGH-SNAWJCMRSA-N	No	2.7	245.142	0
12785	Trimethylhydroquinone			C9H12O2	CC1=CC(=C(C(=C1O)C)C)O	AUFZRCJENRSRLY-UHFFFAOYSA-N	No	1.7	152.084	0
195161	Trimetaphan nitroprusside			C49H50FeN10O3S2	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5.C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5.N#[O+].[Fe+2]	QKJSDHFNANBJMK-UHFFFAOYSA-N	Yes	NA	946.286	0
67946	Fluoropyruvic acid			C3H3FO3	C(C(=O)C(=O)O)F	CXABZTLXNODUTD-UHFFFAOYSA-N	No	0	106.007	0
71736	Cefazedone	D07237		C18H15Cl2N5O5S3	CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=C(C(=O)C(=C4)Cl)Cl)SC2)C(=O)O	VTLCNEGVSVJLDN-MLGOLLRUSA-N	No	1.1	546.961	0
9662	1-Chloro-1,2-difluoroethylene			C2HClF2	C(=C(F)Cl)F	CJENPNUXCMYXPT-UHFFFAOYSA-N	No	1.5	97.973	0
160461	3'-Oxohexobarbital			C12H14N2O4	CC1(C(=O)NC(=O)N(C1=O)C)C2=CC(=O)CCC2	JLDHHLBFGIBRGN-UHFFFAOYSA-N	No	-0.1	250.095	0
3225	endothall			C8H10O5	C1CC2C(C(C1O2)C(=O)O)C(=O)O	GXEKYRXVRROBEV-UHFFFAOYSA-N	No	-0.5	186.053	0
129907879	Compound 35			C26H33F2N2O9P	CCOP(=O)(CCOCC1(C(CN2C=C(C(=O)C(=C2C1=O)O)C(=O)NCC3=C(C=C(C=C3)F)F)OC)C)OCC	LMJUYOXODJUYLI-UHFFFAOYSA-N	No	2.3	586.189	0
77048	2-Methylene-1,3-propanediol			C4H8O2	C=C(CO)CO	JFFYKITVXPZLQS-UHFFFAOYSA-N	No	-0.4	88.052	0
4178000	Selenocyanatopotassium			CKNSe	C(#N)[Se][K]	KYEKHFSRAXRJBR-UHFFFAOYSA-M	No	NA	144.883	0
23689390	AMOBARBITAL SODIUM	D02252		C11H17N2NaO3	CCC1(C(=O)NC(=NC1=O)[O-])CCC(C)C.[Na+]	BNHGKKNINBGEQL-UHFFFAOYSA-M	Yes	NA	248.114	0
17435	PHENTHOATE	C14429		C12H17O4PS2	CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC	XAMUDJHXFNRLCY-UHFFFAOYSA-N	No	3.7	320.031	0
23666343	bucladesine			C18H25N5NaO9P	CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)[O-])OC(=O)CCC.O.[Na+]	MBIUSAASWSOYGU-VMZSDVDQSA-M	Yes	NA	509.129	0
93250	2-Oxoquazepam			C17H11ClF4N2O	C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F	YFSXBSRGIRSXAD-UHFFFAOYSA-N	No	3.4	370.05	0
22418719	chloroform water			CH3Cl3O	C(Cl)(Cl)Cl.O	FIMJSWFMQJGVAM-UHFFFAOYSA-N	Yes	NA	135.925	0
5838	CYCLOBARBITAL	D07323		C12H16N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2	WTYGAUXICFETTC-UHFFFAOYSA-N	No	1.8	236.116	0
168356	5-amino-5-oxopentanoic acid			C5H9NO3	C(CC(=O)N)CC(=O)O	GTFMAONWNTUZEW-UHFFFAOYSA-N	No	-0.9	131.058	0
135348	Ketanserin tartrate			C26H28FN3O9	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O.C(C(C(=O)O)O)(C(=O)O)O	KMTLTEVOQLMYRS-UHFFFAOYSA-N	Yes	NA	545.181	0
146851	6-Hydroxyketanserin			C22H22FN3O4	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=C(C=CC(=C4)O)NC3=O	RUNBHHBPEINURQ-UHFFFAOYSA-N	No	2.2	411.159	0
87535233	pyrene decanoic acid			C26H30O2	CCCCCCCCCC(=O)O.C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2	KXYYHPZDIDRVGF-UHFFFAOYSA-N	Yes	NA	374.225	0
158605	Gallium oxide			Ga2O3	[O-2].[O-2].[O-2].[Ga+3].[Ga+3]	AJNVQOSZGJRYEI-UHFFFAOYSA-N	Yes	NA	187.835	0
97598	5,10-Dihydroindeno[1,2-b]indole			C15H11N	C1C2=CC=CC=C2C3=C1C4=CC=CC=C4N3	BMGLVVNENOOPFC-UHFFFAOYSA-N	No	3.7	205.089	0
57377221	Indenoindole			C15H9N	C1=CC2=CC3=C4C(=CC=N4)C=CC3=C2C=C1	RXXXUIOZOITBII-UHFFFAOYSA-N	No	1.3	203.073	0
14044	DL-Allylglycine			C5H9NO2	C=CCC(C(=O)O)N	WNNNWFKQCKFSDK-UHFFFAOYSA-N	No	-2.3	115.063	0
6917757	TRIMOPROSTIL	D06240		C23H38O4	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)C)O	OOAHNJDZICJECC-BHWPLRMJSA-N	No	4.7	378.277	0
71884	amogastrin	D01237		C35H46N6O8S	CCC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N	CAVZBWFUMSXZFB-LJWNLINESA-N	No	2.8	710.31	0
71230	Posatirelin			C17H28N4O4	CC(C)CC(C(=O)N1CCCC1C(=O)N)NC(=O)C2CCCC(=O)N2	DPNGIIPSQYKWQA-AVGNSLFASA-N	No	-0.5	352.211	0
18635	Methional		HMDB0031857	C4H8OS	CSCCC=O	CLUWOWRTHNNBBU-UHFFFAOYSA-N	No	0.3	104.03	0
3082786	ES 6864			C42H58N6O7S	C1CCC(CC1)CC(C(CC(=O)NCCN2CCOCC2)O)NC(=O)C(CC3=CSC=N3)NC(=O)C(CC4=CC=CC5=CC=CC=C54)CC(=O)N6CCOCC6	UACWUNAXAAUHDZ-UHFFFAOYSA-N	No	3.6	790.409	0
4580	Alanine, (-)-			C20H18ClNO6	CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl	RWQKHEORZBHNRI-UHFFFAOYSA-N	No	4.7	403.082	0
23671896	UNII-S7G90C1P6W	D08414		C29H35NaO8	CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4CC=CCC4C(=O)[O-])O)CCC5=CC(=O)C=CC35C)O.[Na+]	LJZITGOQTCTZFY-NJOYYUEASA-M	Yes	NA	534.223	0
20290069	sodium tetrahydrophthalate			C8H8Na2O4	C1CC(C(C=C1)C(=O)[O-])C(=O)[O-].[Na+].[Na+]	MMVFHENRSPTHHX-UHFFFAOYSA-L	Yes	NA	214.022	0
51710	OXMETIDINE	C11803	HMDB0041970	C19H21N5O3S	CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4	YTBDPHYVGACIPC-UHFFFAOYSA-N	No	1.6	399.137	0
38667	Nolinium			C15H11Cl2N2+	C1=CC=[N+]2C=CC(=CC2=C1)NC3=CC(=C(C=C3)Cl)Cl	MTFYFZDTISVQRR-UHFFFAOYSA-O	No	5.6	289.03	1
38666	NOLINIUM BROMIDE	D05199		C15H11BrCl2N2	C1=CC=[N+]2C=CC(=CC2=C1)NC3=CC(=C(C=C3)Cl)Cl.[Br-]	CQJHTZPBHIZIPT-UHFFFAOYSA-N	Yes	NA	367.948	0
11954366	Zofenoprilat arginine	D03776		C21H33N5O5S2	CC(CS)C(=O)N1CC(CC1C(=O)O)SC2=CC=CC=C2.C(CC(C(=O)O)N)CN=C(N)N	OSKWTWSFSUAPKP-KQUFBQNASA-N	Yes	NA	499.192	0
130204	N-(2-Hydroxypropyl)valine			C8H17NO3	CC(C)C(C(=O)O)NCC(C)O	LQFKABMWUHITQU-MLWJPKLSSA-N	No	-1.8	175.121	0
71300873	4-Nitrophenyl maltopentaoside			C36H55NO28	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O	YXGBAQKCCMQLGH-VQSBMGSQSA-N	No	-9	949.291	0
247839	medrysone	"D02289;C14643"	HMDB0014398	C22H32O3	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)C(=O)C	GZENKSODFLBBHQ-ILSZZQPISA-N	No	2.7	344.235	0
170975	Methyl p-hydroxyphenyllactate			C10H12O4	COC(=O)C(CC1=CC=C(C=C1)O)O	PDFUCDWETSQSSU-UHFFFAOYSA-N	No	1.1	196.074	0
171423	Somatotropin (6-13)			C41H66N12O13	CC(C)CC(C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)O)N	FBZGGPWZOUYLLV-IUKVLHSWSA-N	No	-5.2	934.487	0
128537	Cqp 201-403			C21H32N4O2S	CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)NS(=O)(=O)N(CC)CC	WXDTTZQKSMHWCD-LYNLNPNLSA-N	No	3.1	404.225	0
135400471	Salinazid			C13H11N3O2	C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)O	VBIZUNYMJSPHBH-OQLLNIDSSA-N	No	1.4	241.085	0
61191	N-Nitroaniline			C6H6N2O2	C1=CC=C(C=C1)N[N+](=O)[O-]	VBEGHXKAFSLLGE-UHFFFAOYSA-N	No	2.1	138.043	0
6877	Ethyl 2-aminobenzoate		HMDB0033589	C9H11NO2	CCOC(=O)C1=CC=CC=C1N	TWLLPUMZVVGILS-UHFFFAOYSA-N	No	2.6	165.079	0
10893	4-IODOANILINE			C6H6IN	C1=CC(=CC=C1N)I	VLVCDUSVTXIWGW-UHFFFAOYSA-N	No	2.3	218.954	0
218733	UNII-B503EDG52X			C33H58N2O3+2	CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C	DNYGUSUWFYEAJL-ZZZJANDJSA-N	No	6	530.445	2
14029431	3-Despip			C33H60N4O3+2	CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CC[N+](CC5)(C)C)C)C)N6CC[N+](CC6)(C)C	FJHUVPAYHMPQGM-ZZZJANDJSA-N	No	3.9	560.467	2
71668258	Thromboxane B1			C20H36O6	CCCCCC(C=CC1C(C(CC(O1)O)O)CCCCCCC(=O)O)O	JSDWWNLTJCCSAV-VZBVYBAISA-N	No	3.2	372.251	0
150899	1,3,5(10)-Estratriene			C18H24	CC12CCCC1C3CCC4=CC=CC=C4C3CC2	HLCRYAZDZCJZFG-BDXSIMOUSA-N	No	6	240.188	0
70881	Moxaverine hydrochloride	D08238		C20H22ClNO2	CCC1=CC2=CC(=C(C=C2C(=N1)CC3=CC=CC=C3)OC)OC.Cl	DULZSDGCXSLVAQ-UHFFFAOYSA-N	Yes	NA	343.134	0
160510	Harmalan		HMDB0029834	C12H12N2	CC1=NCCC2=C1NC3=CC=CC=C23	CWOYLIJQLSNRRN-UHFFFAOYSA-N	No	2.1	184.1	0
13799243	102362-49-2			C25H42O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)(C)O)O)C	YSLVYCWXAPPBIQ-UHFFFAOYSA-N	No	3.8	422.303	0
98994	Penicilloic acid		HMDB0060617	C16H20N2O5S	CC1(C(NC(S1)C(C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C	HCYWNSXLUZRKJX-UHFFFAOYSA-N	No	-1.1	352.109	0
255293	Penilloic acid			C15H20N2O3S	CC1(C(NC(S1)CNC(=O)CC2=CC=CC=C2)C(=O)O)C	LRWFMQCGNBOTQP-UHFFFAOYSA-N	No	-0.7	308.119	0
127538	UNII-R4GG3P2DMK			C15H12O3S	C1=CC=C2C(=C1)C=CC3=C(S2(=O)=O)C=C(C=C3)CO	NYFDVYBQHBRTNS-UHFFFAOYSA-N	No	2.3	272.051	0
24856	Potassium alum			AlKO8S2	[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+]	GRLPQNLYRHEGIJ-UHFFFAOYSA-J	Yes	NA	257.849	0
25654	Reproterol	D08474		C18H23N5O5	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O	WVLAAKXASPCBGT-UHFFFAOYSA-N	No	-0.5	389.17	0
9351	HYDRALAZINE HYDROCHLORIDE	D01302		C8H9ClN4	C1=CC=C2C(=C1)C=NN=C2NN.Cl	ZUXNZUWOTSUBMN-UHFFFAOYSA-N	Yes	NA	196.052	0
31771	Sulfatroxazole			C11H13N3O3S	CC1=C(ON=C1NS(=O)(=O)C2=CC=C(C=C2)N)C	DAUFGBIKKGOPJA-UHFFFAOYSA-N	No	1.3	267.068	0
13695	9-Aminophenanthrene			C14H11N	C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)N	KIHQWOBUUIPWAN-UHFFFAOYSA-N	No	3.7	193.089	0
30816	RUBRATOXIN B			C26H30O11	CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3=O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O	ZJTBTDVZNGBSNG-UHFFFAOYSA-N	No	2	518.179	0
135616729	7-n-Propylguanine			C8H11N5O	CCCN1C=NC2=C1C(=O)NC(=N2)N	IOEUHJXEFHRRFX-UHFFFAOYSA-N	No	-0.3	193.096	0
13157	N-Propyl-N-nitrosourea			C4H9N3O2	CCCN(C(=O)N)N=O	YGGSSUISOYLCBF-UHFFFAOYSA-N	No	0.8	131.069	0
485707	oleanoic acid			C30H48O3	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C	MIJYXULNPSFWEK-LGSDIRQTSA-N	No	7.5	456.36	0
23690498	Monosodium succinate			C4H5NaO4	C(CC(=O)[O-])C(=O)O.[Na+]	KZQSXALQTHVPDQ-UHFFFAOYSA-M	Yes	NA	140.009	0
3282	2-ETHOXYBENZAMIDE	D01466		C9H11NO2	CCOC1=CC=CC=C1C(=O)N	SBNKFTQSBPKMBZ-UHFFFAOYSA-N	No	1.2	165.079	0
6450237	GD1b Ganglioside			C80H144N4O37	CCCCCCCCCCCCCCCCCC(=O)NCC(C(C=CCCCCCCCCCCCCC)O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(COC6(CC(C(C(O6)C(C(CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O	AIUBMTQAHKTQMI-MPGPKOMUSA-N	No	-3.5	1752.951	0
115185	Fprmecl			C21H31ClN6O3	C1CC(NC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)CCl	HCCRRLVJBLDSLL-ULQDDVLXSA-N	No	-0.5	450.215	0
163017	Dihydrocyclosporin D			C63H115N11O12	CCCCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C)O	GEUKOOCPPICVTB-SMOCYEBVSA-N	No	8.6	1217.873	0
57351294	Arg-Gly-Tyr-Ser-Leu-Gly			C28H45N9O9	CC(C)CC(C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	INUQEXWWBRMJRX-TUFLPTIASA-N	No	-4.8	651.334	0
70382	9-Nitrophenanthrene			C14H9NO2	C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)[N+](=O)[O-]	QTTCNQHPKFAYEZ-UHFFFAOYSA-N	No	4.3	223.063	0
137445	4-Fluorophenoxy			C6H4FO	C1=CC(=CC=C1[O])F	QDKWLJJOYIFEBS-UHFFFAOYSA-N	No	1.8	111.025	0
53697	CETAMOLOL HYDROCHLORIDE	D03449		C16H27ClN2O4	CC(C)(C)NCC(COC1=CC=CC=C1OCC(=O)NC)O.Cl	CRYTUFSEASFGMP-UHFFFAOYSA-N	Yes	NA	346.166	0
259380	p-Nitrophenyl-beta-D-glucopyranoside			C12H15NO8	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	IFBHRQDFSNCLOZ-UHFFFAOYSA-N	No	-0.4	301.08	0
3590	heptaminol	D07158		C8H19NO	CC(CCCC(C)(C)O)N	LREQLEBVOXIEOM-UHFFFAOYSA-N	No	0.7	145.147	0
520263	Phosphoric acid, 2-methylphenyl diphenyl ester			C19H17O4P	CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3	XMNDMAQKWSQVOV-UHFFFAOYSA-N	No	5.3	340.086	0
9046	QUINESTROL	"C07619;D00576"	HMDB0015579	C25H32O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5	PWZUUYSISTUNDW-VAFBSOEGSA-N	No	5.3	364.24	0
105053	Potassium triiodide	"C08040;D00860"		I3K	[K+].I[I-]I	DKNPRRRKHAEUMW-UHFFFAOYSA-N	Yes	NA	419.677	0
133642	Mdo-npa			C20H21NO2	CCCN1CCC2=CC=CC3=C2C1CC4=C3C5=C(C=C4)OCO5	YSONYEIWWIFWEV-MRXNPFEDSA-N	No	4.2	307.157	0
35331	Tetrachlorodibenzofuran			C12H4Cl4O	C1=CC=C2C(=C1)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	AETAPIFVELRIDN-UHFFFAOYSA-N	No	5.8	305.899	0
21859	ISOSTEARIC ACID	C20356	HMDB0031066	C18H36O2	CC(C)CCCCCCCCCCCCCCC(=O)O	XDOFQFKRPWOURC-UHFFFAOYSA-N	No	7.2	284.272	0
194501	73248-95-0		HMDB0061643	C14H20O5	CCCCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C	RIJDKRLRDVBUHJ-UHFFFAOYSA-N	No	2.9	268.131	0
3082710	115084-30-5			C11H14O5	CCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C	LOHNKCJVXLFVMW-UHFFFAOYSA-N	No	1.5	226.084	0
135803	3-Carboxy-5-propyl-2-furanpropionic acid			C11H14O5	CCCC1=CC(=C(O1)CCC(=O)O)C(=O)O	JSRAFVZTHDHHQY-UHFFFAOYSA-N	No	1.5	226.084	0
97431	Thiazolidin-2-one			C3H5NOS	C1CSC(=O)N1	SLYRGJDSFOCAAI-UHFFFAOYSA-N	No	0.3	103.009	0
129698397	1-(4-trimethylaminophenyl)-6-phenyl-1,3,5-hexatriene			C21H23N	CC1=C(C(=C(C(=C1)C=CC=CC=CC2=CC=CC=C2)C)C)N	FYQNUOURDWTCKE-XTGGPQOQSA-N	No	5.9	289.183	0
41945	SPIROMUSTINE	D05910		C14H23Cl2N3O2	C1CCC2(CC1)C(=O)N(C(=O)N2)CCN(CCCl)CCCl	QNKJFXARIMSDBR-UHFFFAOYSA-N	No	2	335.117	0
129678016	zinc riboflavin			C17H20N3O6Zn-	CC1=CC2=C(C=C1C)N(C(=[Zn])C(=N2)C(=O)N[C-]=O)CC(C(C(CO)O)O)O	WSFMWXOESDWFBL-UHFFFAOYSA-N	No	NA	426.064	-1
165381	5'Ap3A	C06197		C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	QCICUPZZLIQAPA-XPWFQUROSA-N	No	-7.2	756.082	0
3081030	Acitic			C13H14ClN3O3S	C1=CC2=C(C=C1N)C(=O)OC(=C2Cl)OCCCSC(=N)N	IYKLQEMQEGWXOQ-UHFFFAOYSA-N	No	2.1	327.044	0
16130978	Synacthen-depot			C272H422N80O70P2S2Zn3+2	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CN=CN8)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)N.CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CN=CN8)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)N.OP(=O)([O-])[O-].OP(=O)([O-])[O-].[Zn+2].[Zn+2].[Zn+2]	QZPSPKNRKXWDQH-HCKIHNDZSA-J	Yes	NA	6250.875	2
22840243	a-hydroxyprogesterone			C21H30O3	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CC(C34C)O)C	AARNXMRADQFOEB-FDIQSBBYSA-N	No	2.9	330.219	0
6441660	alpha-Zeacarotene			C40H58	CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)(C)C	IGABZIVJSNQMPZ-DWQNOKSTSA-N	No	14.6	538.454	0
129677454	zinc ascorbic acid			C5H9O6Zn-	C(C(C(C(=[C-]O)O)O)O)O.O=[Zn]	CPYOWNJIRWHCNF-BZNGOSNWSA-N	Yes	NA	228.969	-1
123978	polymyxin B nonapeptide			C43H74N14O11	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)N)C(C)O)CCN)CCN	PYHYGIPVYYRJHU-QWDNBKTCSA-N	No	-4.8	962.566	0
91540	Gitoxin	C08866		C41H64O14	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)O)O)C)C)C)C)O)O	LKRDZKPBAOKJBT-CNPIRKNPSA-N	No	1.5	780.43	0
3084046	Sephadex G 25			C9H20O9	C(C1C(C(C(C(O1)O)O)O)O)O.C(C(CO)O)O	BCPVZFFJGCURNR-OCOFDJSDSA-N	Yes	NA	272.111	0
135402053	CB 3717			C24H23N5O6	C#CCN(CC1=CC2=C(C=C1)N=C(NC2=O)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	LTKHPMDRMUCUEB-UHFFFAOYSA-N	No	0.6	477.165	0
71994	[1-(aminomethyl)cyclohexyl]methanamine			C8H18N2	C1CCC(CC1)(CN)CN	XZAHJRZBUWYCBM-UHFFFAOYSA-N	No	0.6	142.147	0
161246	Salicylamide glucuronide			C13H15NO8	C1=CC=C(C(=C1)C(=O)N)OC2C(C(C(C(O2)C(=O)O)O)O)O	AEMUKQHDNNVAES-CDHFTJPESA-N	No	-1.1	313.08	0
71447	TALAMPICILLIN	"C11751;D08557"		C24H23N3O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C	SOROUYSPFADXSN-SUWVAFIASA-N	No	2.7	481.131	0
7067843	Bilirubin IXalpha			C33H34N4O6-2	CC1=C(NC(=C1CCC(=O)[O-])CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])C=C4C(=C(C(=O)N4)C=C)C	BPYKTIZUTYGOLE-IFADSCNNSA-L	No	4.2	582.248	-2
10736	Chloramphenicol palmitate (ester)			C27H42Cl2N2O6	CCCCCCCCCCCCCCCC(=O)OCC(C(C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl	PXKHGMGELZGJQE-UHFFFAOYSA-N	No	9	560.242	0
168012	Lnfp II		HMDB0006577	C32H55NO25	CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C)OC4C(C(OC(C4O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)O)O)O	FKADDOYBRRMBPP-QKPOUJQKSA-N	No	-9.9	853.306	0
440993	Lacto-N-tetraose	C06371		C26H45NO21	CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)CO)O)OC4C(C(C(C(O4)CO)O)O)O	AXQLFFDZXPOFPO-FSGZUBPKSA-N	No	-7.9	707.248	0
69591	2-Phenylimidazole			C9H8N2	C1=CC=C(C=C1)C2=NC=CN2	ZCUJYXPAKHMBAZ-UHFFFAOYSA-N	No	1.9	144.069	0
21845	1-Nitrosopiperazine			C4H9N3O	C1CN(CCN1)N=O	CVTIZMOISGMZRJ-UHFFFAOYSA-N	No	0.2	115.075	0
24634	CADMIUM FLUORIDE			CdF2	F[Cd]F	LVEULQCPJDDSLD-UHFFFAOYSA-L	No	NA	151.9	0
62934	Butyryl timolol			C17H30N4O4S	CCCC(=O)OC(CNC(C)(C)C)COC1=NSN=C1N2CCOCC2	IGJCFKQCZRWRRM-ZDUSSCGKSA-N	No	3.2	386.199	0
173907	GABA-pyridoxal phosphate			C12H17N2O7P	CC1=NC=C(C(=C1O)C=NCCCC(=O)O)COP(=O)(O)O	SIJAQASGWDIPNC-UHFFFAOYSA-N	No	-1.7	332.077	0
3246256	6-Nitrotryptophan			C11H11N3O4	C1=CC2=C(C=C1[N+](=O)[O-])NC=C2CC(C(=O)O)N	AWLWPSSHYJQPCH-VIFPVBQESA-N	No	-1.1	249.075	0
3046570	D 487			C18H23N5O3	CC(CC1=CC=C(C=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C	IUTSTDHDOQOTLF-UHFFFAOYSA-N	No	1.1	357.18	0
71307047	Mg-ADP			C10H13MgN5O10P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])[O-])O)O.[Mg+2]	SVSKFMJQWMZCRD-MCDZGGTQSA-L	Yes	NA	448.999	0
14945	Iron(II) oxide			FeO	O=[Fe]	UQSXHKLRYXJYBZ-UHFFFAOYSA-N	No	NA	71.93	0
9941750	S 5682			C56H66O30	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O.CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	UPZXYHXBFVZRHQ-RSZBNIDCSA-N	Yes	NA	1218.364	0
3228	BHAC			C31H55N3O6	CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O	SAMRUMKYXPVKPA-UHFFFAOYSA-N	No	9.2	565.409	0
107861	Marcellomycin			C42H55NO17	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)O)N(C)C)O	VJRAUFKOOPNFIQ-TVEKBUMESA-N	No	3	845.347	0
5326	sulfameter	D02517		C11H12N4O3S	COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	GPTONYMQFTZPKC-UHFFFAOYSA-N	No	0.4	280.063	0
23724912	UNII-2C22EDW1Z5	D04276		C15H12NNaO4	C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)[O-].O.[Na+]	UVXKTLQOOXTOML-UHFFFAOYSA-M	Yes	NA	293.066	0
6239	QUINACRINE DIHYDROCHLORIDE	D02548		C23H32Cl3N3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.Cl.Cl	UDKVBVICMUEIKS-UHFFFAOYSA-N	Yes	NA	471.161	0
11984965	Bis(methylcyclopentadienyl)iron			C12H14Fe-6	C[C-]1[CH-][CH-][CH-][CH-]1.C[C-]1C=CC=C1.[Fe]	KYMNSBSWJPFUJH-UHFFFAOYSA-N	Yes	NA	214.044	-6
121107560	NA			C99H155N29O21S	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCNCCCCN)C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CNC=N5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)CCN	JURQCZOHJHACOM-OTEFFYEFSA-N	No	-5.8	2119.171	0
5719399	BLT-1			C12H23N3S	CCCCCCC1CCCC1=NNC(=S)N	OWGUSBISUVLUJF-KAMYIIQDSA-N	No	3.3	241.161	0
129847539	norepinephrine monoamine			C8H12N2O3	C1=CC(=C(C(=C1C(CN)O)N)O)O	PXMGQPOWJGKUOT-LURJTMIESA-N	No	-0.7	184.085	0
124984	Hypothiocyanite ion			CNOS-	C(#N)S[O-]	ZCZCOXLLICTZAH-UHFFFAOYSA-M	No	0	73.97	-1
19956	5-Azacytosine			C3H4N4O	C1=NC(=O)NC(=N1)N	MFEFTTYGMZOIKO-UHFFFAOYSA-N	No	-1.2	112.039	0
6040	Piperoxan			C14H19NO2	C1CCN(CC1)CC2COC3=CC=CC=C3O2	LYKMMUBOEFYJQG-UHFFFAOYSA-N	No	2.6	233.142	0
135398585	Diguanosine tetraphosphate	C01261	HMDB0001340	C20H28N10O21P4	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N	OLGWXCQXRSSQPO-MHARETSRSA-N	No	-10	868.038	0
16564	Guanoxan			C10H13N3O2	C1C(OC2=CC=CC=C2O1)CN=C(N)N	HIUVKVDQFXDZHU-UHFFFAOYSA-N	No	0.2	207.101	0
7498	BENZYL BROMIDE			C7H7Br	C1=CC=C(C=C1)CBr	AGEZXYOZHKGVCM-UHFFFAOYSA-N	No	2.9	169.973	0
8490	Hexogen			C3H6N6O6	C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	XTFIVUDBNACUBN-UHFFFAOYSA-N	No	1.6	222.035	0
440717	sulfopyruvate	C05528	HMDB0004045	C3H4O6S	C(C(=O)C(=O)O)S(=O)(=O)O	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	No	-1.4	167.973	0
110	b-sulfinyl pyruvate	C05527	"HMDB0001405;HMDB0002332"	C3H4O5S	C(C(=O)C(=O)O)S(=O)O	JXYLQEMXCAAMOL-UHFFFAOYSA-N	No	-1	151.978	0
31257	SULFOACETIC ACID	C14179		C2H4O5S	C(C(=O)O)S(=O)(=O)O	AGGIJOLULBJGTQ-UHFFFAOYSA-N	No	-1.3	139.978	0
173198	beta-Methyleneaspartate			C5H7NO4	C=C(C(C(=O)O)N)C(=O)O	UAMWJYRYDNTFAQ-VKHMYHEASA-N	No	-3.2	145.038	0
73427359	GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer			C40H72N2O18	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O)O)O)NC(=O)C)O	AVOIPKBKYMNJEB-UDXVKSKKSA-N	No	-0.3	868.478	0
3086296	Bwa 440C			C16H12N4O4	C1=CC2=C(C=C1C3=NNN=N3)OC4=C(C2=O)C=C(C=C4)OCCO	IVXIHYJYORUTFH-UHFFFAOYSA-N	No	1.5	324.086	0
8374	2-Chlorobenzoic acid	C02357		C7H5ClO2	C1=CC=C(C(=C1)C(=O)O)Cl	IKCLCGXPQILATA-UHFFFAOYSA-N	No	2.1	155.998	0
77518	Isouramil			C4H5N3O3	C1(=C(NC(=O)NC1=O)N)O	SPOYOCCBDWULRZ-UHFFFAOYSA-N	No	-1.6	143.033	0
137654	Hydroxymethyl radical			CH3O	[CH2]O	CBOIHMRHGLHBPB-UHFFFAOYSA-N	No	-0.5	31.018	0
72493	oleandomycin	C01946		C35H61NO12	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	RZPAKFUAFGMUPI-QESOVKLGSA-N	No	2.6	687.419	0
57194516	hydroperoxyeicosatetraenoic acid			C20H32O4	CCCCCCCCCCCC=CC=CC=CC=C(C(=O)O)OO	CWJSCIWGSUCULS-UHFFFAOYSA-N	No	7.5	336.23	0
11877136	beta-D-glucuronate			C6H9O7-	C1(C(C(OC(C1O)O)C(=O)[O-])O)O	AEMOLEFTQBMNLQ-QIUUJYRFSA-M	No	-1.7	193.035	-1
131054	R 8110			C14H16ClFN2O2	CCOC(=O)C1=CN=CN1C(C)C2=CC=C(C=C2)F.Cl	MRUMQONBVRNYPI-UHFFFAOYSA-N	Yes	NA	298.088	0
10916	Uranium dioxide			O2U	O=[U]=O	FCTBKIHDJGHPPO-UHFFFAOYSA-N	No	NA	270.041	0
3058692	UNII-J5G5N6R0TM			C10H12N2O	CC1C(OC(=N1)N)C2=CC=CC=C2	LJQBMYDFWFGESC-CBAPKCEASA-N	No	1.2	176.095	0
16630	AMINOREX	D02909		C9H10N2O	C1C(OC(=N1)N)C2=CC=CC=C2	SYAKTDIEAPMBAL-UHFFFAOYSA-N	No	0.8	162.079	0
66689494	cyclophosphamide azathioprine			C16H22Cl2N9O4PS	CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-].C1CNP(=O)(OC1)N(CCCl)CCCl	DQHPXMZNSBSHFL-UHFFFAOYSA-N	Yes	NA	537.063	0
188539	KM 13			C19H25ClN2O3	CC(CCC1=CC=CC(=C1)C(=O)N)NCCC2=CC(=C(C=C2)O)O.Cl	FDUQFSDNXWSPOD-UHFFFAOYSA-N	Yes	NA	364.155	0
5282459	Cinepazide			C22H31N3O5	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3	RCUDFXMNPQNBDU-VOTSOKGWSA-N	No	1.5	417.226	0
118797978	PCEA solution			C40H56N4O2	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3	FEDQKOFZNZEOIE-UHFFFAOYSA-N	Yes	NA	624.44	0
195037	Cbz-phe-arg-chn2			C24H29N7O4	C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)C=[N+]=[N-])NC(=O)OCC2=CC=CC=C2	XWDXTSHTYZOTMU-PMACEKPBSA-N	No	1.8	479.228	0
21158448	(8Z,11Z,14Z)-eicosatrienoate			C20H33O2-	CCCCCC=CCC=CCC=CCCCCCCC(=O)[O-]	HOBAELRKJCKHQD-QNEBEIHSSA-M	No	7.6	305.248	-1
3016474	48150-45-4			C10H12BNO3	B(C1=CC(=CC=C1)NC(=O)C(=C)C)(O)O	GBBUBIKYAQLESK-UHFFFAOYSA-N	No	NA	205.091	0
405378	1-Hydroxypentane-1,1-bisphosphonate			C5H14O7P2	CCCCC(O)(P(=O)(O)O)P(=O)(O)O	QGLGFSYSGKZIMF-UHFFFAOYSA-N	No	-2.2	248.021	0
6444687	Ro 118284			C20H21Cl3O3	CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C=C(C(=C1Cl)Cl)OC)Cl	WLZGIVUPQBDVDU-NBOUPQNYSA-N	No	7.6	414.056	0
442495	(+)-Pulegone	C09893	HMDB0035604	C10H16O	CC1CCC(=C(C)C)C(=O)C1	NZGWDASTMWDZIW-MRVPVSSYSA-N	No	2.8	152.12	0
129630365	coumermycin a			C70H75Cl3N8O22	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2.CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	GOMSROFEZYXMAF-DHHSFAMCSA-N	Yes	NA	1484.406	0
160128	Daunosamine			C6H13NO3	CC(C(C(CC=O)N)O)O	WPJRFCZKZXBUNI-HCWXCVPCSA-N	No	-2.1	147.09	0
107715	Dihydroergocristine	D07834		C35H41N5O5	CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	DEQITUUQPICUMR-HJPBWRTMSA-N	No	3.3	611.311	0
17783959	fluorodopamine			C8H10FNO2	C1=CC(=C(C=C1CCNF)O)O	WODALLKZZFNQQR-UHFFFAOYSA-N	No	-0.4	171.07	0
183821	L 640033			C18H25N3O	CC(CCCC1=CC=CC=C1)NCC(C2=CN=C(C=C2)N)O	OPDPSXDSOFXUQY-UHFFFAOYSA-N	No	2.3	299.2	0
11124	METHYL PROPIONATE		HMDB0030062	C4H8O2	CCC(=O)OC	RJUFJBKOKNCXHH-UHFFFAOYSA-N	No	0.8	88.052	0
55056	o-Phthalimidoacetophenone			C16H11NO3	CC(=O)C1=CC=CC=C1N2C(=O)C3=CC=CC=C3C2=O	GWPXUNTVFUYEFS-UHFFFAOYSA-N	No	2.1	265.074	0
71825	Parvaquone			C16H16O3	C1CCC(CC1)C2=C(C3=CC=CC=C3C(=O)C2=O)O	XBGHCDVBZZNDBY-UHFFFAOYSA-N	No	3.4	256.11	0
107822	Nantradol			C27H35NO4	CC1C2CCC(CC2C3=C(C=C(C=C3N1)OC(C)CCCC4=CC=CC=C4)OC(=O)C)O	FFVXQGMUHIJQAO-UHFFFAOYSA-N	No	5.5	437.257	0
5488671	Desacetyllevonantradol			C25H33NO3	CC1C2CCC(CC2C3=C(C=C(C=C3N1)OC(C)CCCC4=CC=CC=C4)O)O	YPYQDMBJZJZFQL-LLZYVPLJSA-N	No	5.4	395.246	0
72292	4-O-Methyl-tpa			C37H58O8	CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)OC)CO)C4C1(C4(C)C)OC(=O)C)O)C	VCWNAJUHTLWQQT-XCHBPHIQSA-N	No	7.1	630.413	0
4400717	pGlu-His-Trp-Ser-Tyr-Gly-Leu-Arg-Pro-Gly			C55H74N16O14	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)O)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	IGACZQNUZMBGFX-UHFFFAOYSA-N	No	-1.8	1182.557	0
123688	speract			C38H57N11O14	CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CN	NURUARRJQOZSIF-DXIBHZBQSA-N	No	-5.8	891.409	0
21872002	Pentanediamine			C5H14N2	CCCCC(N)N	KJOMYNHMBRNCNY-UHFFFAOYSA-N	No	0.3	102.116	0
440723	Isopenicillin N	C05557		C14H21N3O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C	MIFYHUACUWQUKT-GTQWGBSQSA-N	No	-2.5	359.115	0
160577	Deacetylcephalosporin C	C03112		C14H19N3O7S	C1C(=C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)CO	XWCFYHBHOFBVIV-JWKOBGCHSA-N	No	-5	373.094	0
160139	Deacetoxycephalosporin C	C06565		C14H19N3O6S	CC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O	NNQIJOYQWYKBOW-JWKOBGCHSA-N	No	-0.8	357.099	0
125230	Bromobenzarone			C17H13BrO3	CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)O)Br	QXZXBNDIHSUZDF-UHFFFAOYSA-N	No	4.8	344.005	0
255968	Benzarone	C14474		C17H14O3	CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)O	RFRXIWQYSOIBDI-UHFFFAOYSA-N	No	4.3	266.094	0
123789	Met-enkephalin-Arg-Phe			C42H56N10O9S	CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	KTQKWSPZOZKAEE-LJADHVKFSA-N	No	-1.9	876.395	0
75704	9-Oxononanoic acid	C16322	HMDB0094711	C9H16O3	C(CCCC=O)CCCC(=O)O	WLGDDELKYAWBBL-UHFFFAOYSA-N	No	1.5	172.11	0
129699909	n-diethyl-m-toluamide			C12H17NO	CCC(CC)C1=CC=CC(=C1)C(=O)N	ZVRWNVUYVZNZDJ-UHFFFAOYSA-N	No	3	191.131	0
8049	DIETHYL SEBACATE	D10682	HMDB0040429	C14H26O4	CCOC(=O)CCCCCCCCC(=O)OCC	ONKUXPIBXRRIDU-UHFFFAOYSA-N	No	3.5	258.183	0
22253297	2-Methylbutyrate			C5H9O2-	CCC(C)C(=O)[O-]	WLAMNBDJUVNPJU-UHFFFAOYSA-M	No	1.8	101.06	-1
12912909	monesin			C36H62O11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C	GAOZTHIDHYLHMS-QVJPPVPRSA-N	No	4.2	670.429	0
71478	Maprotiline hydrochloride	D00818		C20H24ClN	CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.Cl	NZDMFGKECODQRY-UHFFFAOYSA-N	Yes	NA	313.16	0
189406	Arecaidine propargyl ester hydrobromide			C10H14BrNO2	CN1CCC=C(C1)C(=O)OCC#C.Br	LRPUAFALRBYLTA-UHFFFAOYSA-N	Yes	NA	259.021	0
69102	Benzenehexol			C6H6O6	C1(=C(C(=C(C(=C1O)O)O)O)O)O	VWPUAXALDFFXJW-UHFFFAOYSA-N	No	-0.2	174.016	0
6915744	roxithromycin	"C13173;D01710"	HMDB0014916	C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-XMRMVWPWSA-N	No	3.1	836.525	0
23361405	4-hydroxy-3-methylmandelic acid			C9H10O4	CC1=C(C=CC(=C1)C(C(=O)O)O)O	RBQYTVXHDIGUCS-UHFFFAOYSA-N	No	0.8	182.058	0
68917	Fenflumizole			C23H18F2N2O2	COC1=CC=C(C=C1)C2=C(N=C(N2)C3=C(C=C(C=C3)F)F)C4=CC=C(C=C4)OC	ITFWPRPSIAYKMV-UHFFFAOYSA-N	No	5.2	392.134	0
23663975	Octimibate sodium			C29H29N2NaO3	C1=CC=C(C=C1)C2=C(N(C(=N2)OCCCCCCCC(=O)[O-])C3=CC=CC=C3)C4=CC=CC=C4.[Na+]	LNWHKJZRGPCQKH-UHFFFAOYSA-M	Yes	NA	476.208	0
515328	10356-76-0			C9H12FN3O4	C1C(C(OC1N2C=C(C(=NC2=O)N)F)CO)O	IDYKCXHJJGMAEV-RRKCRQDMSA-N	No	-1.5	245.081	0
26041	Mercaptopyridine-N-oxide			C10H8N2O2S2Zn	C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Zn+2]	OTPSWLRZXRHDNX-UHFFFAOYSA-L	Yes	NA	315.932	0
563	3-(Methylthio)propionic acid	C08276	HMDB0001527	C4H8O2S	CSCCC(=O)O	CAOMCZAIALVUPA-UHFFFAOYSA-N	No	0.4	120.025	0
151432	Androst-5-en-17-one			C19H28O	CC12CCCCC1=CCC3C2CCC4(C3CCC4=O)C	AFGDPPHTYUQKOF-QAGGRKNESA-N	No	4.8	272.214	0
10169092	Glucocerebrosides			C40H75NO9	CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O	HOMYIYLRRDTKAA-BEYQCJBTSA-N	No	9.6	713.544	0
65802	Glipalamide			C12H15N3O3S	CC1CC=NN1C(=O)NS(=O)(=O)C2=CC=C(C=C2)C	OUUYOZGHNAGYNC-UHFFFAOYSA-N	No	1	281.083	0
102590633	MHC-1			C20H22N2O5	COC(=O)C1=COCC2C1CC3N(C2)CCC4(O3)C5=CC=CC=C5NC4=O	DMYUDIKFGHQCOS-WSHOKQDMSA-N	No	1.2	370.153	0
9500	6-aminonicotinamide			C6H7N3O	C1=CC(=NC=C1C(=O)N)N	ZLWYEPMDOUQDBW-UHFFFAOYSA-N	No	0.7	137.059	0
2832747	6-amino-2-propylhexanoic acid			C9H19NO2	CCCC(CCCCN)C(=O)O	UGFGCJUZRJTFST-UHFFFAOYSA-N	No	-1	173.142	0
445	2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol		HMDB0012227	C13H20ClNO	CC(C(C1=CC(=CC=C1)Cl)O)NC(C)(C)C	NDPTTXIBLSWNSF-UHFFFAOYSA-N	No	2.7	241.123	0
15386762	14-hydroxy-6-O-methyl erythromycin			C38H69NO14	CC1CC(C(C(O1)OC2C(C(C(C(=O)OC(C(C(C(C(=O)C(CC2(C)OC)C)C)O)(C)O)C(C)O)C)OC3CC(C(C(O3)C)OC)(C)O)C)O)N(C)C	RGSGJXOSVLFUDZ-OIJVUHFVSA-N	No	2.6	763.472	0
37863	MP 26			C16H24ClNO2	C1CC[NH+](CC1)CCOC(=O)C2C3C2C=CC=CC3.[Cl-]	BOCWLYQMUWKQQL-UHFFFAOYSA-N	Yes	NA	297.15	0
118855708	Calfluxin			C60H88N18O30	CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCCNC(=N)N)N	YVXZDVBRNYWRSR-YUMIZHCJSA-N	No	-13.4	1540.591	0
53820595	tetramethylpentadecanoic acid			C19H38O2	CCCCCCCCCCCCC(C)(C)C(C)(C)C(=O)O	FVLSRFQQSQNULV-UHFFFAOYSA-N	No	8.3	298.287	0
197026	Desacetylvinblastine			C44H56N4O8	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC)O	NDMPLJNOPCLANR-SAYSVMKTSA-N	No	3.7	768.41	0
19382909	isopentane n-pentane			C10H24	CCCCC.CCC(C)C	NZZMNINUUFWWNR-UHFFFAOYSA-N	Yes	NA	144.188	0
11582	2-METHYLHEXANE			C7H16	CCCCC(C)C	GXDHCNNESPLIKD-UHFFFAOYSA-N	No	3.7	100.125	0
123646192	2-methylhexane 3-methylhexane			C14H32	CCCCC(C)C.CCCC(C)CC	WIYGJFPCTYPFLX-UHFFFAOYSA-N	Yes	NA	200.25	0
11507	3-METHYLHEXANE			C7H16	CCCC(C)CC	VLJXXKKOSFGPHI-UHFFFAOYSA-N	No	3.7	100.125	0
19041	2,2,5-TRIMETHYLHEXANE			C9H20	CC(C)CCC(C)(C)C	HHOSMYBYIHNXNO-UHFFFAOYSA-N	No	4.4	128.157	0
13273203	7-guanidinoheptanamide			C8H18N4O	C(CCCN=C(N)N)CCC(=O)N	MNKRWWHDVSPGIV-UHFFFAOYSA-N	No	-0.9	186.148	0
151229	Aminohydroxyacetic acid			C2H5NO3	C(C(=O)O)(N)O	ZHWLPDIRXJCEJY-UHFFFAOYSA-N	No	-4	91.027	0
5462306	Oripavine	C06175		C18H19NO3	CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)O)O4)OC	ZKLXUUYLEHCAMF-UUWFMWQGSA-N	No	1.9	297.136	0
10942334	Sodium methanolate			CH3NaO	C[O-].[Na+]	WQDUMFSSJAZKTM-UHFFFAOYSA-N	Yes	NA	54.008	0
3826051	Methanolate			CH3O-	C[O-]	NBTOZLQBSIZIKS-UHFFFAOYSA-N	No	0.7	31.018	-1
13419849	1H-Pyrrole-2-carboxylic acid, dihydro-			C5H7NO2	C1C=CNC1C(=O)O	NXOIMAMHRHDCFR-UHFFFAOYSA-N	No	0.4	113.048	0
77319	3-Methyl-4-DAB			C15H17N3	CC1=C(C=CC(=C1)N=NC2=CC=CC=C2)N(C)C	FMDTUZFOCQKSFX-UHFFFAOYSA-N	No	4.2	239.142	0
100934026	Ca-ATP			C10H14CaN5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])O)O.[Ca+2]	PWUDPIPXEXYBHO-MCDZGGTQSA-L	Yes	NA	544.943	0
23667618	Cephalexin sodium			C16H16N3NaO4S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)[O-].[Na+]	NZDYPHVJLWMLJI-CYJZLJNKSA-M	Yes	NA	369.076	0
90531	Monopentyl Phthalate			C13H16O4	CCCCCOC(=O)C1=CC=CC=C1C(=O)O	FPGPRAKRYDSZAW-UHFFFAOYSA-N	No	3.7	236.105	0
47608	ENDRALAZINE	D08254		C14H15N5O	C1CN(CC2=CC(=NN=C21)NN)C(=O)C3=CC=CC=C3	ALAXZYHFVBSJKZ-UHFFFAOYSA-N	No	0.4	269.128	0
54412563	dihydroxytryptamine			C10H12N2O2	C1=CC=C2C(=C1)C(=CN2)CCN(O)O	VVDRYOQFLMBLQJ-UHFFFAOYSA-N	No	1.5	192.09	0
123682	SK&F 94120			C12H11N3O2	CC(=O)NC1=CC=C(C=C1)C2=NCC(=O)N=C2	VZXIAVMLJCJLPP-UHFFFAOYSA-N	No	0.2	229.085	0
5362118	Lisinopril dihydrate	D00362		C21H35N3O7	C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O.O.O	CZRQXSDBMCMPNJ-ZUIPZQNBSA-N	Yes	NA	441.248	0
43507	CEFORANIDE	"C06884;D00259"	HMDB0015059	C20H21N7O6S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O	SLAYUXIURFNXPG-CRAIPNDOSA-N	No	-3.2	519.099	0
129665886	cis-dichloro-trans-dihydroxy-bis-isopropylamine			C6H13Cl2NO2	CC(C)N(C(C)(C(Cl)Cl)O)O	KDZHXHODLMNZDQ-UHFFFAOYSA-N	No	1.6	201.032	0
10125161	Samarium cobalt			CoSm	[Co].[Sm]	KPLQYGBQNPPQGA-UHFFFAOYSA-N	Yes	NA	210.853	0
151411	2-(methylamino)acetamide			C3H8N2O	CNCC(=O)N	CBBFWSMELCDMPZ-UHFFFAOYSA-N	No	-1.3	88.064	0
44566498	Glycoside A			C54H86O24	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C	YSCJAYPKBYRXEZ-HZPINHDXSA-N	No	1.1	1118.551	0
11274356	Buprenorphine mixture with Naloxone			C48H62N2O8	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	SFNLWIKOKQVFPB-KZCPYJDTSA-N	Yes	NA	794.451	0
101487	1-(2,4-Dinitrophenyl)pyrazole			C9H6N4O4	C1=CN(N=C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	LIFYUJIVOOLLRF-UHFFFAOYSA-N	No	1.5	234.039	0
2799	clofoctol	D07244		C21H26Cl2O	CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl	HQVZOORKDNCGCK-UHFFFAOYSA-N	No	8.1	364.136	0
6394572	Retinyl propionate	D08477		C23H34O2	CCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	SFRPDSKECHTFQA-ONOWFSFQSA-N	No	6.7	342.256	0
115321	72209-10-0			C18H22N2O8	CCC1(C(=O)NC(=O)N(C1=O)C2C(C(C(C(O2)CO)O)O)O)C3=CC=CC=C3	KKRIJCSEOJCKLM-KBBLASEFSA-N	No	-0.7	394.138	0
107777	Fusarochromanone		HMDB0033514	C15H20N2O4	CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)CC(CO)N)C	COSICWYFCAPPJB-UHFFFAOYSA-N	No	-0.1	292.142	0
8394	1(2H)-PHTHALAZINONE	C14473		C8H6N2O	C1=CC=C2C(=C1)C=NNC2=O	IJAPPYDYQCXOEF-UHFFFAOYSA-N	No	0.8	146.048	0
6450049	Ppf-mma			C12H20O8	CC(CO)O.CC(=C)C(=O)OC.C(=CC(=O)O)C(=O)O	SSWNFQJXXJRIRY-JITBQSAISA-N	Yes	NA	292.116	0
6895	1,2,3-TRICHLOROBENZENE	C14408		C6H3Cl3	C1=CC(=C(C(=C1)Cl)Cl)Cl	RELMFMZEBKVZJC-UHFFFAOYSA-N	No	4.1	179.93	0
14716	2-Ethylhexyl diphenyl phosphate	D05224		C20H27O4P	CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2	CGSLYBDCEGBZCG-UHFFFAOYSA-N	No	6.3	362.165	0
9568819	Desoxycarbadox			C11H10N4O2	COC(=O)NN=CC1=NC2=CC=CC=C2N=C1	SOEMFPLGOUBPJQ-NTUHNPAUSA-N	No	1.2	230.08	0
5710148	Ercalcidiol			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-ICCVIKJNSA-N	No	6	412.334	0
72758	2-Hydroxypyrazine			C4H4N2O	C1=CN=CC(=O)N1	HUTNOYOBQPAKIA-UHFFFAOYSA-N	No	-1.5	96.032	0
72310	Columbamine	C01795		C20H20NO4+	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC	YYFOFDHQVIODOQ-UHFFFAOYSA-O	No	3.4	338.139	1
62998	86393-32-0	"C13993;D02216"		C17H21ClFN3O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.O.Cl	ARPUHYJMCVWYCZ-UHFFFAOYSA-N	Yes	NA	385.12	0
72144	Xibornol	D07433		C18H26O	CC1=C(C=C(C(=C1)C2CC3CCC2(C3(C)C)C)O)C	RNRHMQWZFJXKLZ-XUWXXGDYSA-N	No	5.6	258.198	0
64932	Tribrissen			C24H28N8O5S	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	NFZZDOYBSGWASD-UHFFFAOYSA-N	Yes	NA	540.19	0
64647	Doxapram hydrochloride			C24H31ClN2O2	CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4.Cl	MBGXILHMHYLZJT-UHFFFAOYSA-N	Yes	NA	414.207	0
53699	FLORDIPINE	D04193		C26H33F3N2O5	CCOC(=O)C1=C(N(C(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCC)C)CCN3CCOCC3)C	RSXGUJLKWYUPMC-UHFFFAOYSA-N	No	4	510.234	0
71999	Proterguride			C22H32N4O	CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)NC(=O)N(CC)CC	FCRJELOYDVBTGW-ILZDJORESA-N	No	3.4	368.258	0
91667751	UNII-JG9053F241			C20H23NO	CCC1=NCC(C(O1)(CC2=CC=CC=C2)C3=CC=CC=C3)C	JJOZPCSPPYNOHU-UZLBHIALSA-N	No	4.4	293.178	0
5284529	cefroxadine	"C12979;D01528"		C16H19N3O5S	COC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O	RDMOROXKXONCAL-UEKVPHQBSA-N	No	-2.3	365.105	0
85540019	diisopropyl iminodiacetic acid			C10H19NO4	CC(C)C(C(=O)O)NC(C(C)C)C(=O)O	XMLFIOJWWQQWAH-UHFFFAOYSA-N	No	-0.6	217.131	0
155704	72143-20-5			C13H20N2O4	C1=CC(=CC=C1CC(C(=O)O)N)N(CCO)CCO	WHGUXSYETMNGJA-LBPRGKRZSA-N	No	-3.1	268.142	0
21864360	diaminobutyric acid			C4H10N2O2	CCC(C(=O)O)(N)N	BLCJBICVQSYOIF-UHFFFAOYSA-N	No	-3.5	118.074	0
100562	Dihydro-5-azaorotic acid			C4H5N3O4	C1(NC(=O)NC(=O)N1)C(=O)O	IRFZLMWJJPULRF-UHFFFAOYSA-N	No	-1.5	159.028	0
91660	Dabsyl chloride			C14H14ClN3O2S	CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)Cl	VTVWTPGLLAELLI-UHFFFAOYSA-N	No	4.6	323.05	0
135413502	Etintidine hydrochloride	D04098		C12H17ClN6S	CC1=C(N=CN1)CSCCN=C(NCC#C)NC#N.Cl	BHEZOMBVJJYAFT-UHFFFAOYSA-N	Yes	NA	312.092	0
146000	89217-08-3			C16H12N4O3	CCOC1=CC2=C(C=C1)OC3=C(C2=O)C=CC(=C3)C4=NNN=N4	MPTIYRLFOQQXKE-UHFFFAOYSA-N	No	2.5	308.091	0
167775	Diketone			C6Cl4O2	C1(=C(C(=O)C(=C(Cl)Cl)C1=O)Cl)Cl	YABWQIXQVBAMGN-UHFFFAOYSA-N	No	3.4	245.862	0
88200077	benzo[a]pyrene oxide			C20H12O	C1=CC23C=C4C=CC5=C6C4=C(C2(O3)C=C1)C=CC6=CC=C5	QBAZPLAMEMJYLU-UHFFFAOYSA-N	No	4.1	268.089	0
129689937	fructose citrate			C12H14O13	C1C(=O)OC2(C(C(C(OC23OC(=O)CC1(C(=O)O3)O)(CO)O)O)O)O	UNRCWDYUIXYGGB-SRGUFHOPSA-N	No	-4.6	366.043	0
657297	Hyoscine methonitrate			C18H24N2O7	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[N+](=O)([O-])[O-]	BSQIVYOSLFLSGE-OZVSTBQFSA-N	Yes	NA	380.158	0
23663974	CEFOPERAZONE SODIUM	"C08112;D00918"		C25H26N9NaO8S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]	NCFTXMQPRQZFMZ-WERGMSTESA-M	Yes	NA	667.124	0
24267	fluorophosphoric acid			FH2O3P	OP(=O)(O)F	DWYMPOCYEZONEA-UHFFFAOYSA-N	No	-1.1	99.973	0
2762526	137297-49-5			C7H16BBrO2	B(CBr)(OC(C)C)OC(C)C	FNHYYZNZIWONBQ-UHFFFAOYSA-N	No	NA	222.043	0
122283	butyryl-coenzyme A	C00136		C25H42N7O17P3S	CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	CRFNGMNYKDXRTN-CITAKDKDSA-N	No	-4.8	837.157	0
21993411	50887-66-6			CH4O4	C(=O)(O)O.O	JYYOBHFYCIDXHH-UHFFFAOYSA-N	Yes	NA	80.011	0
88278	4-Diphenylmethylpiperidine			C18H21N	C1CNCCC1C(C2=CC=CC=C2)C3=CC=CC=C3	LUYLEMZRJQTGPM-UHFFFAOYSA-N	No	4	251.167	0
11636515	Arg-His-Phe-Trp-Gln-Gln			C42H56N14O9	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC4=CN=CN4)NC(=O)C(CCCN=C(N)N)N	CKXXDJVVNYDXOD-AOUUIGKNSA-N	No	-4.7	900.435	0
134825668	Arg-His-Phe-Trp-Gln-Gln-Asp-Glu-Pro			C56H75N17O16	C1CC(N(C1)C(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCCN=C(N)N)N)C(=O)O	GFFQCNOSQAAZQK-IIMOKITMSA-N	No	-6.6	1241.558	0
15073	3-Methylpyrazole			C4H6N2	CC1=CC=NN1	XKVUYEYANWFIJX-UHFFFAOYSA-N	No	0.6	82.053	0
41386	MUZOLIMINE	D05093		C11H11Cl2N3O	CC(C1=CC(=C(C=C1)Cl)Cl)N2C(=O)CC(=N2)N	RLWRMIYXDPXIEX-UHFFFAOYSA-N	No	2	271.028	0
10371	3-Pyridinecarboxaldehyde	C07327		C6H5NO	C1=CC(=CN=C1)C=O	QJZUKDFHGGYHMC-UHFFFAOYSA-N	No	0.3	107.037	0
7726	4-Chlorobenzaldehyde	C06648		C7H5ClO	C1=CC(=CC=C1C=O)Cl	AVPYQKSLYISFPO-UHFFFAOYSA-N	No	2.1	140.003	0
5055	RESORCINOL MONOACETATE	"C12064;D02393"		C8H8O3	CC(=O)OC1=CC=CC(=C1)O	ZZPKZRHERLGEKA-UHFFFAOYSA-N	No	1.3	152.047	0
4921	PROGLUMETACIN	D08427		C46H58ClN5O8	CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5	PTXGHCGBYMQQIG-UHFFFAOYSA-N	No	7.3	843.397	0
3031616	Pyrrolcholine			C7H16NO+	C[N+]1(CCCC1)CCO	LDJQSBUDLXCWRU-UHFFFAOYSA-N	No	0.1	130.123	1
6433761	Cinmetacin			C21H19NO4	CC1=C(C2=C(N1C(=O)C=CC3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O	NKPPORKKCMYYTO-DHZHZOJOSA-N	No	4.1	349.131	0
55290225	diaminodithiol			C3H6N2S2	C1=C(SSC1N)N	VPYQMEOYEWOVKO-UHFFFAOYSA-N	No	-0.4	133.997	0
6433164	Ferrous fumarate	D01194		C4H2FeO4	C(=CC(=O)[O-])C(=O)[O-].[Fe+2]	PMVSDNDAUGGCCE-TYYBGVCCSA-L	Yes	NA	169.93	0
66379	Stannous pyrophosphate	D05920		O7P2Sn2	[O-]P(=O)([O-])OP(=O)([O-])[O-].[Sn+2].[Sn+2]	GEZAUFNYMZVOFV-UHFFFAOYSA-J	Yes	NA	411.716	0
123826	Aspartylglucosamine	C04540	HMDB0000489	C12H21N3O8	CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)O)O	YTTRPBWEMMPYSW-HRRFRDKFSA-N	No	-5.7	335.133	0
4170	metolazone	D00431	HMDB0014665	C16H16ClN3O3S	CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl	AQCHWTWZEMGIFD-UHFFFAOYSA-N	No	4.1	365.06	0
20839257	1-Keto-24-methylcalcifediol			C28H44O3	CC(CCC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(=O)C3=C)O)C	VJDIEVNLNBFADS-CAPURZJFSA-N	No	5.9	428.329	0
24779656	Carcinomedin			C28H44O3	CC(CCC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(=O)C3=C)O)C	VJDIEVNLNBFADS-RMGPMDOMSA-N	No	5.9	428.329	0
6850715	"1,2-xylene; 1,3-xylene; 1,4-xylene"			C24H30	CC1=CC=C(C=C1)C.CC1=CC(=CC=C1)C.CC1=CC=CC=C1C	MVZVDAGWAAZJPE-UHFFFAOYSA-N	Yes	NA	318.235	0
68575	Ethynylestradiol sulphate			C20H24O5S	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	WLGIWVFFGMPRLM-SLHNCBLASA-N	No	3.1	376.134	0
68036	pyridine-2,4-diamine			C5H7N3	C1=CN=C(C=C1N)N	IFFLKGMDBKQMAH-UHFFFAOYSA-N	No	-0.2	109.064	0
123452	Pentafluorophenyl isothiocyanate			C7F5NS	C(=NC1=C(C(=C(C(=C1F)F)F)F)F)=S	NGNKMRBGZPDABE-UHFFFAOYSA-N	No	3.8	224.967	0
7441	2-Methyl-4-nitroaniline			C7H8N2O2	CC1=C(C=CC(=C1)[N+](=O)[O-])N	XTTIQGSLJBWVIV-UHFFFAOYSA-N	No	1.1	152.059	0
3057230	DHESN			C30H39N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	XWMMZDZUHSYSPU-ZADNKJPOSA-N	No	2.1	549.295	0
17840246	10406-05-0			C9H6ClNO2	C1=CC2=C(C=C1Cl)C(=CN2)C(=O)O	XUDITEOFEQOSAK-UHFFFAOYSA-N	No	2.6	195.009	0
14367417	Tyr-gly-gly-phe			C22H26N4O6	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	GYNQVPIDAQTZOY-UHFFFAOYSA-N	No	-2.5	442.185	0
6321424	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-XPNPUAGNSA-N	No	4.1	874.508	0
55256	DESCICLOVIR	D03690		C8H11N5O2	C1=C2C(=NC(=N1)N)N(C=N2)COCCO	OKQHSIGMOWQUIK-UHFFFAOYSA-N	No	-1.1	209.091	0
121833	Merafloxacin			C19H23F2N3O3	CCNCC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CC)F	BAYYCLWCHFVRLV-UHFFFAOYSA-N	No	-0.1	379.171	0
123676	vibunazole	D02585		C15H20ClN3O2	CC(C)(C)C(CN1C=NC=N1)(COC2=CC=C(C=C2)Cl)O	OCQPZTCGZAFWSG-UHFFFAOYSA-N	No	3.2	309.124	0
129631922	PTH(1-34)			C181H291N55O51S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CN=CN5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N	OGBMKVWORPGQRR-UMXFMPSGSA-N	No	-18.7	4116.134	0
90843149	bilineal			C20H14N4O	C1=CC(=CC2=NC(=CC3=NC(=CC4=CC=C(N4)C=O)C=C3)C=C2)N=C1	CQJBDROUAKRUDP-UHFFFAOYSA-N	No	1.1	326.117	0
5311093	OLVANIL	D05249		C26H43NO3	CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	OPZKBPQVWDSATI-KHPPLWFESA-N	No	8.1	417.324	0
12525	Manganese(II) acetate			C4H6MnO4	CC(=O)[O-].CC(=O)[O-].[Mn+2]	UOGMEBQRZBEZQT-UHFFFAOYSA-L	Yes	NA	172.965	0
16749	TA 98			C21H31NO3	CCOC(=O)C1(CCN(CC1)CCCC2CCCO2)C3=CC=CC=C3	QHDJAMFGKRJOLY-UHFFFAOYSA-N	No	3.6	345.23	0
68804	Hecnu			C5H10ClN3O3	C(CO)NC(=O)N(CCCl)N=O	YJZJEQBSODVMTH-UHFFFAOYSA-N	No	0.3	195.041	0
115063	Geraniin			C41H28O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	JQQBXPCJFAKSPG-UHFFFAOYSA-N	No	-0.6	952.082	0
666418	prothionamide	D01195		C9H12N2S	CCCC1=NC=CC(=C1)C(=S)N	VRDIULHPQTYCLN-UHFFFAOYSA-N	No	1.5	180.072	0
160000	Centperazine			C10H19N3O	CCN1CCC2CN(CCN2C1=O)C	RJIZRWPAYCUABD-UHFFFAOYSA-N	No	0.1	197.153	0
21238	Lake Red CBA	C19382		C34H24BaCl2N4O8S2	CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2]	POJOORKDYOPQLS-UHFFFAOYSA-L	Yes	NA	887.947	0
3090777	tryptophan anion			C11H11N2O2-	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])N	QIVBCDIJIAJPQS-UHFFFAOYSA-M	No	-0.4	203.082	-1
517273	Bentone 34			Al2H2O6Si	O.O=[Al]O[Al]=O.O=[Si]=O	SVPXDRXYRYOSEX-UHFFFAOYSA-N	Yes	NA	179.925	0
94955	393-11-3			C7H5F3N2O2	C1=CC(=C(C=C1N)C(F)(F)F)[N+](=O)[O-]	UTKUVRNVYFTEHF-UHFFFAOYSA-N	No	2.5	206.03	0
127336	Rsu-1137			C8H14N4O4	C1=CN(C(=N1)[N+](=O)[O-])CC(CNCCO)O	QTQYNIHOQCATOC-UHFFFAOYSA-N	No	-2	230.102	0
21183	HYDRINDANTIN			C18H10O6	C1=CC=C2C(=C1)C(=O)C(C2=O)(C3(C(=O)C4=CC=CC=C4C3=O)O)O	LWFPYLZOVOCBPZ-UHFFFAOYSA-N	No	1.1	322.048	0
91585	Phthalimidinoglutarimide			C13H12N2O3	C1CC(=O)NC(=O)C1N2CC3=CC=CC=C3C2=O	WENKGSGGXGQHSH-UHFFFAOYSA-N	No	0.2	244.085	0
137768	Cyanomethyl radical			C2H2N	[CH2]C#N	XSTKDMFTWATIQP-UHFFFAOYSA-N	No	0	40.019	0
17805	tetramethylmelamine			C7H14N6	CN(C)C1=NC(=NC(=N1)N)N(C)C	LVVRSRYXKCKALW-UHFFFAOYSA-N	No	1.2	182.128	0
21899381	acetate monohydrate			C2H6O3	CC(=O)O.O	PQLVXDKIJBQVDF-UHFFFAOYSA-N	Yes	NA	78.032	0
76966075	UNII-19A86ZW520			C60H86O18	CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CCCO5)C)C)O)C)OC6CC7C(C(CC8C(O7)CC=CCC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)C=CC(CO)O)O)O)(OC6C1)C	RWSYPPRKMNWNII-JECWBDJGSA-N	No	3.4	1094.581	0
449338	LP 149			C46H58N6O9	CC(C)CC(C(CC(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC2=CC=CC=C21)C(=O)N)O)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC4=CC=CC=C43)NC(=O)C	CFJSRALSOWEJGV-WAGJPQHASA-N	No	4.6	838.427	0
108030	Cgs-9896			C16H10ClN3O	C1=CC=C2C(=C1)C3=C(C=N2)C(=O)N(N3)C4=CC=C(C=C4)Cl	QCBUAKLOWCOUCR-UHFFFAOYSA-N	No	3.8	295.051	0
3018095	Glycine phosphate			C2H8NO6P	C(C(=O)O)N.OP(=O)(O)O	YBPUBXQZBUQACE-UHFFFAOYSA-N	Yes	NA	173.009	0
451992	MeDAB			C6H13NO3	CN1CC(C(C1CO)O)O	UBVOJPDDTVFNFJ-HSUXUTPPSA-N	No	-1.3	147.09	0
123914	3'-Sialyllactose		HMDB0000825	C23H39NO19	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O	OIZGSVFYNBZVIK-FHHHURIISA-N	No	-7.5	633.212	0
47723	CCRIS 975			C20H18O2	CC1=C2C=CC(C(C2=C(C3=C1C4=CC=CC=C4C=C3)C)O)O	MGVSNRUTBCLGBA-XLIONFOSSA-N	No	4	290.131	0
6526396	cefpodoxime proxetil	"C08115;D00920"		C21H27N5O9S2	CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC	LTINZAODLRIQIX-FBXRGJNPSA-N	No	0.6	557.125	0
6335986	CEFPODOXIME	"C08114;D07650"	HMDB0015486	C15H17N5O6S2	COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	WYUSVOMTXWRGEK-HBWVYFAYSA-N	No	-1.4	427.062	0
6438364	7-oxoprostaglandin I2			C20H30O6	CCCCCC(C=CC1C(CC2C1C(=O)C(=CCCCC(=O)O)O2)O)O	ZHIHHYNLWRXTTN-GJUFTPBXSA-N	No	2.4	366.204	0
10866	domiphen bromide	D01588		C22H40BrNO	CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1.[Br-]	OJIYIVCMRYCWSE-UHFFFAOYSA-M	Yes	NA	413.229	0
146962	Teomorfolin			C13H17N5O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N3CCOCC3	YFXPYPAVWWDRJC-UHFFFAOYSA-N	No	-1.2	307.128	0
23037161	diphosphate choline			C20H56N4O11P2	C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.[O-]P(=O)([O-])OP(=O)([O-])[O-]	QAIRZQBZKJPMHC-UHFFFAOYSA-J	Yes	NA	590.342	0
19917616	ethylenevinyl acetate			C6H8O2	CC(=O)OC1=CCC1	VOLSCWDWGMWXGO-UHFFFAOYSA-N	No	0.9	112.052	0
244898	Lumicolchicine			C22H25NO6	CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C=C(C4=O)OC)OC)OC)OC	VKPVZFOUXUQJMW-FHSNZYRGSA-N	No	1.3	399.168	0
21806	Sodium aspartate			C4H5NNa2O4	C(C(C(=O)[O-])N)C(=O)[O-].[Na+].[Na+]	XMXOIHIZTOVVFB-JIZZDEOASA-L	Yes	NA	177.001	0
68871	Diclofensine			C17H17Cl2NO	CN1CC(C2=C(C1)C=C(C=C2)OC)C3=CC(=C(C=C3)Cl)Cl	ZJDCGVDEEHWEIG-UHFFFAOYSA-N	No	4.5	321.069	0
101267354	11-ala			C57H92N16O18S	CC(C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C	YKLOVEQGTMOBPJ-JQGDFFABSA-N	No	-5.1	1320.65	0
33746	KETAZOLAM	D04650	HMDB0015526	C20H17ClN2O3	CC1=CC(=O)N2CC(=O)N(C3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl)C	PWAJCNITSBZRBL-UHFFFAOYSA-N	No	3	368.093	0
65678	Tienoxolol			C21H28N2O5S	CCOC(=O)C1=C(C=CC(=C1)NC(=O)C2=CC=CS2)OCC(CNC(C)(C)C)O	PHMRLCQEIQGCHH-UHFFFAOYSA-N	No	2.9	420.172	0
195182	Olsalazine-O-sulfate		HMDB0060600	C14H10N2O9S	C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)OS(=O)(=O)O)C(=O)O)C(=O)O)O	VMGXLRXDXJZSTP-UHFFFAOYSA-N	No	2	382.011	0
163839	Opc-4392			C24H29N3O2	CC1=C(C(=CC=C1)N2CCN(CC2)CCCOC3=CC4=C(C=C3)C=CC(=O)N4)C	RRLWEQBPSAFVAS-UHFFFAOYSA-N	No	4	391.226	0
5477889	Bl 6341			C9H14N8OS3	C1=C(N=C(S1)N=C(N)N)CSCCNC2=NS(=O)N=C2N	JDKAFLSRQPKFCQ-UHFFFAOYSA-N	No	-1.2	346.045	0
30487	phendimetrazine	"C07904;D08347"		C12H17NO	CC1C(OCCN1C)C2=CC=CC=C2	MFOCDFTXLCYLKU-CMPLNLGQSA-N	No	1.9	191.131	0
6834	BROMPHENIRAMINE	"C06857;D07543"	HMDB0001941	C16H19BrN2	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	ZDIGNSYAACHWNL-UHFFFAOYSA-N	No	3.5	318.073	0
129669930	glutamic acid glutamate			C10H14N2O8	C1CC(=O)OOC(=O)CCC(C(=O)OOC(=O)C1N)N	IWJFFRXLMNLEMO-LWOQYNTDSA-N	No	-1.2	290.075	0
108114	Cotinine-N-oxide			C10H12N2O2	CN1C(CCC1=O)C2=C[N+](=CC=C2)[O-]	CIPULDKLIIVIER-UHFFFAOYSA-N	No	-1.3	192.09	0
108015	N-Acetylsulfamethazine			C14H16N4O3S	CC1=CC(=NC(=N1)N(C(=O)C)S(=O)(=O)C2=CC=C(C=C2)N)C	VRYCOLRKKCBJJI-UHFFFAOYSA-N	No	1.1	320.094	0
123787	ACTH (4-10)			C44H59N13O10S	CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)O)N	HAAUASBAIUJHAN-LXOXETEGSA-N	No	-2.9	961.423	0
12488467	benzene-1,4-diyl			C6H4	C1=C=CC=C=C1	AIESRBVWAFETPR-UHFFFAOYSA-N	No	0.8	76.031	0
163915	113785-48-1			C16H20N4O6	CC1=C(C2=C(C(C3(N2CC4C3N4)OC)COC(=O)N)C(=C1N=O)O)OC	NVDDGNSLJMPYKZ-HHBNPUPASA-N	No	0.2	364.138	0
133974	CCRIS 6861			C20H21N3O9	CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)OC(=O)C	FBXPCVIKIBWXAE-UHFFFAOYSA-N	No	-0.5	447.128	0
88423	3,3-Dimethyl-1-(o-tolyl)triazene			C9H13N3	CC1=CC=CC=C1N=NN(C)C	NHMGJBOPOUILBE-UHFFFAOYSA-N	No	3.2	163.111	0
7381	4-tert-Butylcatechol			C10H14O2	CC(C)(C)C1=CC(=C(C=C1)O)O	XESZUVZBAMCAEJ-UHFFFAOYSA-N	No	2.7	166.099	0
128762	Hydroxyethylflurazepam			C21H23ClFN3O2	CCN(CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F)CCO	IRYBKIZHCXMFFO-UHFFFAOYSA-N	No	2	403.146	0
114888	Ethyl 8-chloro-5,6-dihydro-5-methyl-6-oxo-4H-imidazo(1,5-a)(1,4)benzodiazepine-3-carboxylate			C15H14ClN3O3	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)Cl)C	QORLMYYHZLDYOR-UHFFFAOYSA-N	No	1.5	319.072	0
146197	Ro-17-1812			C18H16ClN3O3	C1CC1COC(=O)C2=C3C4CCN4C(=O)C5=C(N3C=N2)C=CC=C5Cl	HFTSPQUXYIMHAN-ZDUSSCGKSA-N	No	2.5	357.088	0
6327114	Dimethyl phosphonate	C19406		C2H6O3P+	CO[P+](=O)OC	YLFBFPXKTIQSSY-UHFFFAOYSA-N	No	0	109.005	1
177605	hydrogen phosphite			HO3P-2	OP([O-])[O-]	GBHRVZIGDIUCJB-UHFFFAOYSA-N	No	-1.7	79.966	-2
136948344	Heptaglutamyl folic acid		HMDB0006559	C54H68N14O27	C1=CC(=CC=C1C(=O)N(C(=O)C(CCC(=O)O)N)C(C(=O)C(CCC(=O)O)N)(C(=O)OC(=O)C(CCC(=O)O)N)C(C(=O)C(CCC(=O)O)N)(C(=O)C(CCC(=O)O)N)C(C(=O)C(CCC(=O)O)N)(C(=O)C(CCC(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	KNLHIYYNBQALAI-IMYKNWLQSA-N	No	-25.6	1344.438	0
129705567	diethyl-amino-ethyl-dextran			C24H45NO16	CCC(=O)C(C(CC)(C(CC)(C(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)O)(N)O	AEQMNHQGDITSFH-VWNUGVGHSA-N	No	-6.1	603.274	0
22101329	18675-92-8			C7H7Cl3	C1=CC=CC=C1.C(Cl)(Cl)Cl	OWAQXCQNWNJICI-UHFFFAOYSA-N	Yes	NA	195.961	0
135538650	Inosine & AZT & Isoprinosine			C34H47N11O13	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	ZYFBVWRXQXYZNM-MMFFABPGSA-N	Yes	NA	817.335	0
452319	Undecaphosphotungstate			H78Na7O39W11+7	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W]	RVRCFVVLDHTFFA-UHFFFAOYSA-N	Yes	NA	2885.802	7
55329	PINACIDIL MONOHYDRATE	"C13729;D05482"		C13H21N5O	CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1.O	AFJCNBBHEVLGCZ-UHFFFAOYSA-N	Yes	NA	263.175	0
71227	Adimolol			C25H29N3O3	CC(C)(CCN1C2=CC=CC=C2NC1=O)NCC(COC3=CC=CC4=CC=CC=C43)O	YWRIUGFSIQMHJK-UHFFFAOYSA-N	No	3.6	419.221	0
490002	MG-262			C25H42BN3O6	B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1)(O)O	MWKOOGAFELWOCD-FKBYEOEOSA-N	No	NA	491.317	0
170422	4-Amidinophenyl benzoate			C14H12N2O2	C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=N)N	FXWXBLXPGAZOHE-UHFFFAOYSA-N	No	2.6	240.09	0
14868	Tribromsalan	D06218		C13H8Br3NO2	C1=CC(=CC=C1NC(=O)C2=CC(=CC(=C2O)Br)Br)Br	KVSKGMLNBAPGKH-UHFFFAOYSA-N	No	5	448.808	0
443947	oxendolone	D01329		C20H30O2	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C1O)C	FCKLFGKATYPJPG-SSTBVEFVSA-N	No	3.4	302.225	0
17407	Basic blue 26			C33H32ClN3	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[NH+]C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(C)C.[Cl-]	LLWJPGAKXJBKKA-UHFFFAOYSA-N	Yes	NA	505.228	0
5380	tazanolast	D01669		C13H15N5O3	CCCCOC(=O)C(=O)NC1=CC=CC(=C1)C2=NNN=N2	XQTARQNQIVVBRX-UHFFFAOYSA-N	No	1.8	289.117	0
99681	5,6-Dihydro-5-azacytidine			C8H14N4O5	C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N	LJIRBXZDQGQUOO-KVTDHHQDSA-N	No	-3	246.096	0
5353275	13-Hpode		HMDB0062637	C18H32O4	CCCCCC(C=CC=CCCCCCCCC(=O)O)OO	JDSRHVWSAMTSSN-KDFHGORWSA-N	No	5.4	312.23	0
5929	Pheniprazine			C9H14N2	CC(CC1=CC=CC=C1)NN	VXTWEDPZMSVFEF-UHFFFAOYSA-N	No	1.3	150.116	0
5063	Rhc 80267			C20H34N4O4	C1CCC(=NOC(=O)NCCCCCCNC(=O)ON=C2CCCCC2)CC1	RXSVYGIGWRDVQC-UHFFFAOYSA-N	No	3.5	394.258	0
16135998	beta-Melanotropin			C118H174N34O35S	CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NCC(=O)NC(CO)C(=O)N7CCCC7C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O)N	XLLJFSCSXTYVTN-UPWOUFKKSA-N	No	-16.8	2660.264	0
16760411	MeOSuc-AAPA-CMK			C20H31ClN4O7	CC(C(=O)CCl)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC	UIYRKMRXXFXSTH-UHFFFAOYSA-N	No	-0.8	474.188	0
5407	1,2-Dehydrotestololactone			C19H24O3	CC12CCC3C(C1CCC(=O)O2)CCC4=CC(=O)C=CC34C	BPEWUONYVDABNZ-UHFFFAOYSA-N	No	3	300.173	0
52445	N-Nitrosocimetidine			C10H15N7OS	CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O	LFTUYYPQNCJQGN-UHFFFAOYSA-N	No	0.7	281.106	0
6261	1-methyl-2-nitro-1-nitrosoguanidine			C2H5N5O3	CN(C(=N[N+](=O)[O-])N)N=O	VZUNGTLZRAYYDE-UHFFFAOYSA-N	No	-0.2	147.039	0
470375	ticarcillin sodium	"C14021;D02241"		C15H14N2Na2O6S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	ZBBCUBMBMZNEME-QBGWIPKPSA-L	Yes	NA	428.009	0
195005	6-(Ethyl(2-hydroxypropyl)amino)-3-(3,5-dimethyl-1-pyrazolyl)pyridazine			C14H21N5O	CCN(CC(C)O)C1=NN=C(C=C1)N2C(=CC(=N2)C)C	UHOJLVQOYHHQLK-UHFFFAOYSA-N	No	1.5	275.175	0
91268	Theophylline monohydrate	D06103		C7H10N4O3	CN1C2=C(C(=O)N(C1=O)C)NC=N2.O	INQSMEFCAIHTJG-UHFFFAOYSA-N	Yes	NA	198.075	0
135211	CV-159			C31H34N4O7	CC1=C(C(C(=C(N1)C)C(=O)OCCCCCCOC2=NNC(=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC	OOKHXFXYNBTHHR-UHFFFAOYSA-N	No	5.9	574.243	0
182398	Guanidine, monohydrate			CH7N3O	C(=N)(N)N.O	OFZKYQYOBLPIPO-UHFFFAOYSA-N	Yes	NA	77.059	0
97664	5-(Methylthio)-1H-tetrazole			C2H4N4S	CSC1=NNN=N1	ZBXNFTFKKOSPLD-UHFFFAOYSA-N	No	0.3	116.016	0
9793709	1H-tetrazole-5-thiol			CH2N4S	C1(=S)NNN=N1	JAAIPIWKKXCNOC-UHFFFAOYSA-N	No	1.1	102	0
13286155	81741-83-5			C7H9NO2S	CCC1=C(C(=CS1)C(=O)O)N	FHGGEEAYFMHIHF-UHFFFAOYSA-N	No	1.8	171.035	0
133753	81741-99-3			C8H11NO2S	CCC1=C(C(=CS1)C(=O)OC)N	DFTUDTYQWOYUKT-UHFFFAOYSA-N	No	2.2	185.051	0
70223	2-Aminoethyl hydrogen sulfate			C2H7NO4S	C(COS(=O)(=O)O)N	WSYUEVRAMDSJKL-UHFFFAOYSA-N	No	-4.1	141.01	0
9576647	Furapyrimidone			C9H10N4O4	C1CNC(=O)N(C1)N=CC2=CC=C(O2)[N+](=O)[O-]	NITMRIAAAKECLS-IZZDOVSWSA-N	No	0.9	238.07	0
33488	Amoscanate			C13H9N3O2S	C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=S	DKVNAGXPRSYHLB-UHFFFAOYSA-N	No	5.2	271.042	0
12303	N-Propylurea			C4H10N2O	CCCNC(=O)N	ZQZJKHIIQFPZCS-UHFFFAOYSA-N	No	0.1	102.079	0
54747	Caracemide	D03378		C6H11N3O4	CC(=O)N(C(=O)NC)OC(=O)NC	JURAJLFHWXNPHG-UHFFFAOYSA-N	No	-0.2	189.075	0
31753	Normesoridazine			C20H24N2OS2	CS(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCC4CCCCN4	XHGAFCLGLKLJKP-UHFFFAOYSA-N	No	4	372.133	0
23676413	Sodium 5-methoxysalicylate			C8H7NaO4	COC1=CC(=C(C=C1)O)C(=O)[O-].[Na+]	XBYKLNAHPCSCOD-UHFFFAOYSA-M	Yes	NA	190.024	0
5190	Dpi 201-106			C29H30N4O2	C1CN(CCN1CC(COC2=CC=CC3=C2C=C(N3)C#N)O)C(C4=CC=CC=C4)C5=CC=CC=C5	BYBYHCOEAFHGJL-UHFFFAOYSA-N	No	4.5	466.237	0
3035205	Malpen			C5H10N2O4Pt	C(CN)N.C(C(=O)[O-])C(=O)[O-].[Pt+2]	JXDQXTJOVCSFJY-UHFFFAOYSA-L	Yes	NA	357.029	0
54687131	Lymecycline			C29H38N4O10	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCCC(C(=O)O)N)N(C)C)O	PZTCVADFMACKLU-CCZWQWCCSA-N	No	-4.4	602.259	0
162893	beta-Galmnt			C13H18N4O7	C1=CC(=CC=C1NN=NCC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-]	YPSDUJLVLCITNC-UHFFFAOYSA-N	No	-0.1	342.118	0
36185	2,3',4,4'-TETRACHLOROBIPHENYL			C12H6Cl4	C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl	RKLLTEAEZIJBAU-UHFFFAOYSA-N	No	6.3	291.919	0
23677833	Proglumide sodium salt			C18H25N2NaO4	CCCN(CCC)C(=O)C(CCC(=O)[O-])NC(=O)C1=CC=CC=C1.[Na+]	UFMWGCINVOIJSO-UHFFFAOYSA-M	Yes	NA	356.171	0
53421489	CTK5I0582			C63H92O6	CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC(COC(=O)C=CC=CC=CC=CC=CCCCCCCCCC)OC(=O)C=CC=CC=CC=CC=CCCCCCCCCC	WEQXHUQFJCTANW-UHFFFAOYSA-N	No	22.8	944.689	0
147234	Phenol, 4,4'-(1,2-diamino-1,2-ethanediyl)bis[3,5-dichloro-			C14H12Cl4N2O2	C1=C(C=C(C(=C1Cl)C(C(C2=C(C=C(C=C2Cl)O)Cl)N)N)Cl)O	QFAANAZLFLSJEV-UHFFFAOYSA-N	No	3.2	381.962	0
304599	FUSARENON X			C17H22O8	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO	XGCUCFKWVIWWNW-CAYGJDLQSA-N	No	-1.1	354.131	0
6537431	Cefteram	"D07655;C21548"		C16H17N9O5S2	CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	XSPUSVIQHBDITA-RKYNPMAHSA-N	No	-0.9	479.079	0
65126	Carnosic acid	C21818		C20H28O4	CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O	QRYRORQUOLYVBU-VBKZILBWSA-N	No	4.9	332.199	0
121926	ZK 93423			C23H22N2O4	CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4	ALBKMJDFBZVHAK-UHFFFAOYSA-N	No	4	390.158	0
49970	Glu-P-2	C19245	HMDB0029748	C10H8N4	C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N	BUXVIXBGMQXWGT-UHFFFAOYSA-N	No	1.4	184.075	0
133902	7-Anilinocoumarin-4-acetic acid			C17H13NO4	C1=CC=C(C=C1)NC2=CC3=C(C=C2)C(=CC(=O)O3)CC(=O)O	CSPJQOJRUAXBGR-UHFFFAOYSA-N	No	2.9	295.084	0
78338	Dichloroketene			C2Cl2O	C(=C(Cl)Cl)=O	TVWWMKZMZALOFP-UHFFFAOYSA-N	No	2	109.933	0
104734	Arsenic(3+) ion	C20298	HMDB0002290	As+3	[As+3]	LULLIKNODDLMDQ-UHFFFAOYSA-N	No	NA	74.922	3
104737	Arsenic ion (5+)	C20296		As+5	[As+5]	HAYXDMNJJFVXCI-UHFFFAOYSA-N	No	NA	74.922	5
71128	Aprofene			C21H27NO2	CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C2=CC=CC=C2	DIDYGLSKVUKRRP-UHFFFAOYSA-N	No	3.8	325.204	0
34328	Difenoxin	"C07871;D03809"		C28H28N2O2	C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4	UFIVBRCCIRTJTN-UHFFFAOYSA-N	No	2.7	424.215	0
6432394	Diphenoxylate hydrochloride	D03860		C30H33ClN2O2	CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.Cl	SHTAFWKOISOCBI-UHFFFAOYSA-N	Yes	NA	488.223	0
57348406	n-methacryloyltyrosinamide			C13H16N2O3	CC(=C)C(=O)NC(=O)C(CC1=CC=C(C=C1)O)N	LRPSOLYZVWRIEV-NSHDSACASA-N	No	1	248.116	0
168201	C-(-)-Soman			C7H16FO2P	CC(C(C)(C)C)OP(=O)(C)F	GRXKLBBBQUKJJZ-TZRNXQDGSA-N	No	2.1	182.087	0
115034	Triazene			H3N3	NN=N	AYNNSCRYTDRFCP-UHFFFAOYSA-N	No	0.7	45.033	0
129637131	sucrose alcohol			C12H22O12	C(C1C(C(C(O1)(CO)OC2(C(C(C(C(O2)CO)O)O)O)O)O)O)O	RWEISEYGJSRYKT-ZWUUYZDVSA-N	No	-4.6	358.111	0
438	4-hydroxy-4-(3-pyridyl)-butanoic acid	C19579	HMDB0001119	C9H11NO3	C1=CC(=CN=C1)C(CCC(=O)O)O	STZOZPPVGWNSMC-UHFFFAOYSA-N	No	-0.1	181.074	0
44424639	Vinorelbin		HMDB0014505	C45H54N4O8	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	GBABOYUKABKIAF-GHYRFKGUSA-N	No	3.6	778.394	0
69438	632-69-9			C20H2Cl4I4Na2O5	C1=C2C(=C(C(=C1I)[O-])I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)[O-])I.[Na+].[Na+]	KCQREHTWEUECQT-UHFFFAOYSA-L	Yes	NA	1017.46	0
9298	Fenchlorphos	"D05753;C18986"		C8H8Cl3O3PS	COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl	JHJOOSLFWRRSGU-UHFFFAOYSA-N	No	5.1	319.9	0
5771742	Levuglandin E2	C13807		C20H32O5	CCCCCC(C=CC(C=O)C(CC=CCCCC(=O)O)C(=O)C)O	WJWAORNTZNRHBP-QNUMDXCLSA-N	No	2.6	352.225	0
18791930	37262-38-7			C3H7ClO2	CCC(=O)O.Cl	YYFIGOPUHPDIBO-UHFFFAOYSA-N	Yes	NA	110.013	0
91061	Alphadolone acetate			C23H34O5	CC(=O)OCC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C	QRJOQYLXZPQQMX-UHFFFAOYSA-N	No	3.2	390.241	0
68597	Cefpimizole		HMDB0041851	C28H26N6O10S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)O)C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-]	LNZMRLHZGOBKAN-KAWPREARSA-N	No	-0.3	670.115	0
129662096	dodecyltriethylammonium phosphate			C54H120N3O4P	CCCCCCCCCCCC[N+](CC)(CC)CC.CCCCCCCCCCCC[N+](CC)(CC)CC.CCCCCCCCCCCC[N+](CC)(CC)CC.[O-]P(=O)([O-])[O-]	ATGUDBVMDGSGMS-UHFFFAOYSA-K	Yes	NA	905.902	0
5282942	Ricinic acid		HMDB0034297	C18H34O3	CCCCCCC(CC=CCCCCCCCC(=O)O)O	WBHHMMIMDMUBKC-XFXZXTDPSA-N	No	5.7	298.251	0
46216676	cpd B			C17H12ClF3N2O3S	CC1=C(C=CC(=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl)CC3C(=O)NC(=O)S3	ZAMASFSDWVSMSY-UHFFFAOYSA-N	No	4.7	416.021	0
39031	Sulbenicillin	"C11170;D08534"		C16H18N2O7S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C	JETQIUPBHQNHNZ-OAYJICASSA-N	No	1.1	414.056	0
4682184	N-(7-Nitrobenzofurazan-4-yl)phallacidin			C45H57N13O15S	CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C(C)C)C(C(=O)NCCNC6=CC=C(C7=NON=C67)[N+](=O)[O-])O	VLODDNGPYAXAPW-UHFFFAOYSA-N	No	-1	1051.382	0
3033050	buprenorphine	D00836		C29H42ClNO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl	UAIXRPCCYXNJMQ-RZIPZOSSSA-N	Yes	NA	503.28	0
446094	DL-1,4-Dithiothreitol			C4H10O2S2	C(C(C(CS)O)O)S	VHJLVAABSRFDPM-QWWZWVQMSA-N	No	-0.4	154.012	0
67268	Zincon			C20H16N4O6S	C1=CC=C(C=C1)C(=NNC2=C(C=CC(=C2)S(=O)(=O)O)O)N=NC3=CC=CC=C3C(=O)O	OWQUYBAASOSGNO-UHFFFAOYSA-N	No	3.7	440.079	0
73222	6318-74-7			C15H12N2S	C1=CC=C(C=C1)C2=C(SC(=N2)N)C3=CC=CC=C3	XDWGEGZDMFHZBL-UHFFFAOYSA-N	No	3.9	252.072	0
2758725	Dithiobiuret			C2H5N3S2	C(=S)(N)NC(=S)N	JIRRNZWTWJGJCT-UHFFFAOYSA-N	No	-0.6	134.992	0
127443	[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl](bicyclo[2.2.2]oct-5-en-2-yl)methanone hydrochloride(1:1)			C23H30ClN5O3	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CC5CCC4C=C5)N)OC.Cl	IHBVUYHTCGEQHD-UHFFFAOYSA-N	Yes	NA	459.204	0
3031661	6,7-Dimethoxyquinazoline			C10H10N2O2	COC1=C(C=C2C(=C1)C=NC=N2)OC	FYMQPWWNOCENRN-UHFFFAOYSA-N	No	1.5	190.074	0
24202029	NSC619179			C72H48ClN6Rh+2	C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.[Cl-].[Rh+3]	MBWYDUJEEIVIBV-UHFFFAOYSA-M	Yes	NA	1134.268	2
135413494	ANAGRELIDE HYDROCHLORIDE	D02933		C10H8Cl3N3O	C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.Cl	TVWRQCIPWUCNMI-UHFFFAOYSA-N	Yes	NA	290.973	0
201049	IT 15			C20H32ClNO3	CCN(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.Cl	DLQDCDHQWWCMRS-UHFFFAOYSA-N	Yes	NA	369.207	0
94740	2,4,4-Trimethyl-2-pentanol			C8H18O	CC(C)(C)CC(C)(C)O	BSYJHYLAMMJNRC-UHFFFAOYSA-N	No	2.2	130.136	0
5361881	Levonantradol			C27H35NO4	CC1C2CCC(CC2C3=C(C=C(C=C3N1)OC(C)CCCC4=CC=CC=C4)OC(=O)C)O	FFVXQGMUHIJQAO-BFKQJKLPSA-N	No	5.5	437.257	0
9836480	SCHEMBL229803			C15H10N2O6	C1C(C(=O)N(C1=O)O)C(=O)C2=CC(=CC=C2)N3C(=O)C=CC3=O	WAAXYLYXYLKHJZ-UHFFFAOYSA-N	No	-0.6	314.054	0
108109	Cholesterol-5beta,6beta-epoxide	C05418		C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C	PRYIJAGAEJZDBO-DTLXENBRSA-N	No	8	402.35	0
123110	Iron sulfide, marcasite			FeS2	[S-][S-].[Fe+2]	NIFIFKQPDTWWGU-UHFFFAOYSA-N	Yes	NA	119.879	0
3081421	Lizardite			H2Mg3O9Si2-2	O.[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[Mg+2].[Mg+2].[Mg+2]	IBPRKWGSNXMCOI-UHFFFAOYSA-N	Yes	NA	273.879	-2
73714	Methylenecyclopentane			C6H10	C=C1CCCC1	NFJPEKRRHIYYES-UHFFFAOYSA-N	No	2.1	82.078	0
90458	4-Dodecylresorcinol			C18H30O2	CCCCCCCCCCCCC1=C(C=C(C=C1)O)O	JJWVPHWHEGQZOE-UHFFFAOYSA-N	No	6.7	278.225	0
11727	LEAD CARBONATE			CO3Pb	C(=O)([O-])[O-].[Pb+2]	MFEVGQHCNVXMER-UHFFFAOYSA-L	Yes	NA	267.961	0
12374	1,6-HEXANEDIOL			C6H14O2	C(CCCO)CCO	XXMIOPMDWAUFGU-UHFFFAOYSA-N	No	0.3	118.099	0
147023	Hexanediol			C6H14O2	CCCCCC(O)O	ACCCMOQWYVYDOT-UHFFFAOYSA-N	No	1.4	118.099	0
15618	DEHYDROABIETIC ACID			C20H28O2	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C	NFWKVWVWBFBAOV-UHFFFAOYSA-N	No	5.6	300.209	0
34128	ferrozine free acid			C20H14N4O6S2	C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O	JFVUMQYWYNDZDK-UHFFFAOYSA-N	No	0.6	470.035	0
10045	3,3-DIMETHYL-2-BUTANOL			C6H14O	CC(C(C)(C)C)O	DFOXKPDFWGNLJU-UHFFFAOYSA-N	No	1.5	102.104	0
6416	Pinacolone			C6H12O	CC(=O)C(C)(C)C	PJGSXYOJTGTZAV-UHFFFAOYSA-N	No	1.2	100.089	0
177577	10034-96-5	D04854		H2MnO5S	O.[O-]S(=O)(=O)[O-].[Mn+2]	ISPYRSDWRDQNSW-UHFFFAOYSA-L	Yes	NA	168.9	0
54567	Fezolamine			C20H23N3	CN(C)CCCN1C=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3	NELSQLPTEWCHQW-UHFFFAOYSA-N	No	3.8	305.189	0
54889	MOEXIPRIL HYDROCHLORIDE	D00623		C27H35ClN2O7	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC(=C(C=C3CC2C(=O)O)OC)OC.Cl	JXRAXHBVZQZSIC-JKVLGAQCSA-N	Yes	NA	534.213	0
76635	3171-45-7			C8H12N2	CC1=CC(=C(C=C1C)N)N	XSZYBMMYQCYIPC-UHFFFAOYSA-N	No	1.3	136.1	0
131012	109306-94-7			C17H20N2O	CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C(=C2)C)N)C	ZSXGPMMRFFQFCH-UHFFFAOYSA-N	No	3.5	268.158	0
6917713	Epostane			C22H31NO3	CC12CCC3C(C1CCC2(C)O)CCC45C3(CC(=C(C4(O5)C)O)C#N)C	CETKWEWBSMKADK-GSXVSZIWSA-N	No	3.3	357.23	0
155746	Mesulergine hydrochloride			C18H27ClN4O2S	CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C.Cl	HANSYUJEPWNHIM-IVMONYBCSA-N	Yes	NA	398.154	0
560256	Sodium dimethyldithiocarbamate			C3H6NNaS2	CN(C)C(=S)[S-].[Na+]	VMSRVIHUFHQIAL-UHFFFAOYSA-M	Yes	NA	142.984	0
6917758	TA-077			C19H34ClN3O12	CC(C)CN(C1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(=O)N(CCCl)N=O	FTBIJUNCCGTXHL-YMJSIHPXSA-N	No	-2.9	531.183	0
125824	TA 077			C19H34ClN3O12	CCC(C)N(C1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(=O)N(CCCl)N=O	PJWCGDFLDQIALE-GBIBZUPHSA-N	No	-2.9	531.183	0
123145	Propyl radical			C3H7	CC[CH2]	OCBFFGCSTGGPSQ-UHFFFAOYSA-N	No	1.8	43.055	0
3032915	BURIMAMIDE	C07448		C9H16N4S	CNC(=S)NCCCCC1=CN=CN1	HXRBAVXGYZUSED-UHFFFAOYSA-N	No	0.4	212.11	0
79398	Pyridinin			C11H11N3O2S	C1=CC(=CC=C1N)S(=O)(=O)C2=NC=C(C=C2)N	XVMSFILGAMDHEY-UHFFFAOYSA-N	No	0.6	249.057	0
26738	MENOCTONE	D04912		C24H32O3	C1CCC(CC1)CCCCCCCCC2=C(C3=CC=CC=C3C(=O)C2=O)O	JJMFNXJCDGGBEV-UHFFFAOYSA-N	No	7.7	368.235	0
6438473	Cyclosporine metabolite M17			C62H111N11O13	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CCO)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	ZPZHKIOMBYYVRD-CPEWUTAISA-N	No	6.3	1217.836	0
79149	Ethyl linolenate			C20H34O2	CCC=CCC=CCC=CCCCCCCCC(=O)OCC	JYYFMIOPGOFNPK-UHFFFAOYSA-N	No	6.6	306.256	0
84407	dimethylsiloxane			C2H10OSi2	C[SiH2]O[SiH2]C	OFLMWACNYIOTNX-UHFFFAOYSA-N	No	NA	106.027	0
125064	4MUGS			C18H21NO11S	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)COS(=O)(=O)O)O)O)NC(=O)C	FEMWMNCEGXUBRL-XWEABGILSA-N	No	-1.7	459.084	0
5491651	Auriculin			C26H26O6	CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=C(C=C(C=C4)OC)O)O)C=CC(O2)(C)C)C	VQGWUEFARIAFPF-UHFFFAOYSA-N	No	5.8	434.173	0
16132373	91421-87-3			C104H168N38O33S2	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)C(C)CC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCNC(=N)N)C(=O)O)CC(C)C)CO)CCC(=O)N)C	WUFHQKHAKHCKJG-NNAOVHMHSA-N	No	-13.9	2542.211	0
8995	148-87-8			C11H14N2	CCN(CCC#N)C1=CC=CC=C1	WYRNRZQRKCXPLA-UHFFFAOYSA-N	No	2.6	174.116	0
19937	Desacetylcinobufagin			C24H32O5	CC12CCC(CC1CCC3C2CCC4(C35C(O5)C(C4C6=COC(=O)C=C6)O)C)O	IXZHDDUFQVXHIL-MBMNNJAJSA-N	No	2.8	400.225	0
3082633	2,6-Dichloro-4-nitrophenyl phosphate			C6H4Cl2NO6P	C1=C(C=C(C(=C1Cl)OP(=O)(O)O)Cl)[N+](=O)[O-]	OBFPUWKJCNIVNM-UHFFFAOYSA-N	No	1.3	286.915	0
2017	ETHACRIDINE	D07924		C15H15N3O	CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N	CIKWKGFPFXJVGW-UHFFFAOYSA-N	No	2.5	253.122	0
61972	25327-89-3			C21H20Br4O2	CC(C)(C1=CC(=C(C(=C1)Br)OCC=C)Br)C2=CC(=C(C(=C2)Br)OCC=C)Br	PWXTUWQHMIFLKL-UHFFFAOYSA-N	No	8.7	623.816	0
5282945	Dimorphecolic acid		HMDB0010223	C18H32O3	CCCCCC=CC=CC(CCCCCCCC(=O)O)O	NPDSHTNEKLQQIJ-SIGMCMEVSA-N	No	5.3	296.235	0
22455999	5,5-dimethylpyrroline			C6H11N	CC1(CC=CN1)C	SZNJAJYHMVOXMW-UHFFFAOYSA-N	No	1.4	97.089	0
13746	Azinphosmethyl oxon			C10H12N3O4PS	COP(=O)(OC)SCN1C(=O)C2=CC=CC=C2N=N1	NYHRHBKYEVSBHJ-UHFFFAOYSA-N	No	0.8	301.029	0
44272599	CHEMBL543261			C14H19NO3	COC(=O)C(C1CCCCN1)C2=CC=C(C=C2)O	XVXFNANJMMTNSO-STQMWFEESA-N	No	-0.2	249.136	0
8696	Cobalt octoate			C16H30CoO4	CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Co+2]	QAEKNCDIHIGLFI-UHFFFAOYSA-L	Yes	NA	345.148	0
10387	BENZYL CHLOROFORMATE			C8H7ClO2	C1=CC=C(C=C1)COC(=O)Cl	HSDAJNMJOMSNEV-UHFFFAOYSA-N	No	3	170.013	0
40818	Ethylene dinitrate			C2H4N2O6	C(CO[N+](=O)[O-])O[N+](=O)[O-]	UQXKXGWGFRWILX-UHFFFAOYSA-N	No	0.8	152.007	0
10057	Foliandrin			C32H48O9	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O	JLPDBLFIVFSOCC-KRNKPDPWSA-N	No	2.4	576.33	0
197096	Ammonium diuranate			H8N2O7U2-12	[NH4+].[NH4+].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[U].[U]	ZAASRHQPRFFWCS-UHFFFAOYSA-P	Yes	NA	624.135	-12
134381	Lysine theophylline			C13H22N6O4	CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CCN)CC(C(=O)O)N	UBLVUWUKNHKCJJ-ZSCHJXSPSA-N	Yes	NA	326.17	0
23635044	CARBOXYFENTANYL			C23H28N2O3	C1CN(CCC1N(C2=CC=CC=C2)C(=O)CCC(=O)O)CCC3=CC=CC=C3	MEVFKTVEGJUHHI-UHFFFAOYSA-N	No	0.7	380.21	0
23664644	sodium 4-aminobenzenesulfonate			C6H6NNaO3S	C1=CC(=CC=C1N)S(=O)(=O)[O-].[Na+]	KSVSZLXDULFGDQ-UHFFFAOYSA-M	Yes	NA	194.997	0
3335443	4-Aminobenzenesulfonate			C6H6NO3S-	C1=CC(=CC=C1N)S(=O)(=O)[O-]	HVBSAKJJOYLTQU-UHFFFAOYSA-M	No	-0.7	172.007	-1
139982	Propionyl radical			C3H5O	CC[C]=O	UFUASNAHBMBJIX-UHFFFAOYSA-N	No	0.6	57.034	0
3036794	RX-RA 85			C22H27N7OS2	C1CN(CCN1)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3SCCC5=CC=CC=C5	SFLXZGLWKMACEP-UHFFFAOYSA-N	No	1.8	469.172	0
7044	cis-Decahydronaphthalene			C10H18	C1CCC2CCCCC2C1	NNBZCPXTIHJBJL-UHFFFAOYSA-N	No	4.6	138.141	0
88024086	taurine beta-alanine			C5H14N2O5S	C(CN)C(=O)O.C(CS(=O)(=O)O)N	CMEZDWKDOYVUNV-UHFFFAOYSA-N	Yes	NA	214.062	0
6434100	FLUPENTHIXOL DECANOATE			C33H43F3N2O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	UIKWDDSLMBHIFT-UVHMKAGCSA-N	No	9.2	588.3	0
14264	1,3-Propanesultone	C19296		C3H6O3S	C1COS(=O)(=O)C1	FSSPGSAQUIYDCN-UHFFFAOYSA-N	No	-0.2	122.004	0
13454	Metacaine	D08632		C10H15NO5S	CCOC(=O)C1=CC(=CC=C1)[NH3+].CS(=O)(=O)[O-]	FQZJYWMRQDKBQN-UHFFFAOYSA-N	Yes	NA	261.067	0
445070	farnesol	"C01126;C06081"	HMDB0004305	C15H26O	CC(=CCCC(=CCCC(=CCO)C)C)C	CRDAMVZIKSXKFV-YFVJMOTDSA-N	No	4.8	222.198	0
6439033	Dihydroheptaprenol			C35H60O	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCO	KRWBMXNBYQFMLZ-HOWIICQTSA-N	No	12.5	496.464	0
135625224	Ndg-nbpde			C30H27N5O7	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)NC4C(C(C(C5=C4C6=C7C(=C5)C=CC8=C7C(=CC=C8)C=C6)O)O)O)CO)O	WOKFWJGVLJVTLH-STDLFCEZSA-N	No	1	569.191	0
129670417	aminohydroxybutylidene diphosphonate			C4H9NO6P2+2	C(CC(N)O)C1O[P+](=O)O[P+](=O)O1	IZUGMBLGJBAIFG-UHFFFAOYSA-N	No	-1.2	228.991	2
11223	Chlorphenoxamine hydrochloride	D07684		C18H23Cl2NO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C.Cl	PAQUKACYLLABHB-UHFFFAOYSA-N	Yes	NA	339.116	0
6475	Chlorphenoxamine	D07198	HMDB0240223	C18H22ClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C	KKHPNPMTPORSQE-UHFFFAOYSA-N	No	4.1	303.139	0
13166059	6-hydroxy-5-fluorocytosine			C4H4FN3O2	C1(=C(NC(=O)NC1=O)N)F	WTSJNKDJPYBJFH-UHFFFAOYSA-N	No	-1.1	145.029	0
6918015	Deacetylvinblastine			C44H56N4O8	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC)O	NDMPLJNOPCLANR-PETVRERISA-N	No	3.7	768.41	0
65161	2',3'-Dideoxyuridine			C9H12N2O4	C1CC(OC1CO)N2C=CC(=O)NC2=O	BTOTXLJHDSNXMW-POYBYMJQSA-N	No	-0.9	212.08	0
9576875	Hcg 917			C20H24Cl3N3O2	C1CN(CCN1CC(CON=CC2=CC=C(C=C2)Cl)O)C3=CC=CC=C3Cl.Cl	DLUQJUVGGMCENE-PUZWSPMBSA-N	Yes	NA	443.093	0
6443175	Polyanethole-sulfate			C10H12O4S	COC1=CC=C(C=C1)C=CCS(=O)(=O)O	PZPIQUZUJADGQZ-NSCUHMNNSA-N	No	1.2	228.046	0
72155	Zetidoline			C16H22ClN3O	CC1(CN(C1)CCN2CCN(C2=O)C3=CC(=CC=C3)Cl)C	AHDBQMJRRXVRDY-UHFFFAOYSA-N	No	2.7	307.145	0
76845	5-Aminofluorescein			C20H13NO5	C1=CC2=C(C=C1N)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	GZAJOEGTZDUSKS-UHFFFAOYSA-N	No	2.7	347.079	0
137191389	inosine pyruvate			C13H14N4O7	CC(=O)C(=O)OCC1C(C(C(O1)N2C=NC3=C2N=CNC3=O)O)O	LBVDCFUKPGBAHY-WOUKDFQISA-N	No	-1.4	338.086	0
1014056	1,4-bis[(4-ethylphenoxy)acetyl]piperazine			C24H30N2O4	CCC1=CC=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=CC=C(C=C3)CC	ONPKGAAUFFIDMX-UHFFFAOYSA-N	No	4	410.221	0
147078	Hre-664			C15H14N2O6S	CC(C1C2N(C1=O)C(=C(S2)OC3=CC=C(C=C3)C(=O)N)C(=O)O)O	MVTIDDWEBUVRRW-XIDCRBKBSA-N	No	0.7	350.057	0
151242	4-Nitrophenylglyoxal			C8H5NO4	C1=CC(=CC=C1C(=O)C=O)[N+](=O)[O-]	ILVKBBGIGNSVDO-UHFFFAOYSA-N	No	1.7	179.022	0
135764868	84080-55-7			C17H17N9O7S2	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOCC(=O)O)C4=CC=NN4)SC2)C(=O)O	AXCIEQAUBGQHIM-MSNGUEQFSA-N	No	-0.7	523.069	0
55750	LM985			C23H25NO4	CCN(CC)CCOC(=O)CC1=CC=CC2=C1OC(=CC2=O)C3=CC=CC=C3	ZMLZQKCBYPEYMG-UHFFFAOYSA-N	No	3.7	379.178	0
20055036	Sulbenicillin			C16H18N2O7S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C	JETQIUPBHQNHNZ-NJBDSQKTSA-N	No	1.1	414.056	0
51964	Copper disodium EDTA			C10H12CuN2Na2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Cu+2]	KCFCAUKZKOSSBI-UHFFFAOYSA-J	Yes	NA	396.969	0
3060133	C 2087			C16H27ClN2O2	CCN(CC)CC(=O)N(CC)CCOC1=CC=CC=C1.Cl	PDDPHZXARVJKPJ-UHFFFAOYSA-N	Yes	NA	314.176	0
3035446	Spirostan-3-ol			C27H44O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	GMBQZIIUCVWOCD-NRBCCYJRSA-N	No	6.5	416.329	0
6328163	Ditripentat			C14H21CaN3Na3O10+3	C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Ca+2]	AYFCVLSUPGCQKD-UHFFFAOYSA-L	Yes	NA	500.055	3
363	aminoacetaldehyde	C06735		C2H5NO	C(C=O)N	LYIIBVSRGJSHAV-UHFFFAOYSA-N	No	-1.2	59.037	0
90581	2H-Imidazole-2-thione			C3H2N2S	C1=NC(=S)N=C1	NBGMRMDAEWWFIR-UHFFFAOYSA-N	No	0.2	97.994	0
13892	2-CYCLOHEXYLIDENECYCLOHEXANONE			C12H18O	C1CCC(=C2CCCCC2=O)CC1	TYDSIOSLHQWFOU-UHFFFAOYSA-N	No	2.9	178.136	0
126572	1,4-Dihydrotrigonelline			C7H9NO2	CN1C=CCC(=C1)C(=O)O	BCFPLUJRJLEPGV-UHFFFAOYSA-N	No	0.6	139.063	0
13227960	75532-98-8			C13H14N2O	C1C=C(C=CN1CC2=CC=CC=C2)C(=O)N	RMXVBGHAWIJJMN-UHFFFAOYSA-N	No	1.4	214.111	0
6442395	Vitamin E linoleate			C47H80O3	CCCCCC=CCC=CCCCCCCCC(=O)OC1=C(C(=C2C(=C1C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C	OFUHPGMOWVHNPN-QWZFGMNQSA-N	No	17.6	692.611	0
2733779	18997-57-4			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-YMILTQATSA-N	No	-0.8	338.1	0
441029	phosphomycin			C3H7O4P	CC1C(O1)P(=O)(O)O	YMDXZJFXQJVXBF-GBXIJSLDSA-N	No	-1.4	138.008	0
446987	FOSFOMYCIN	"C06454;D04253"	HMDB0014966	C3H7O4P	CC1C(O1)P(=O)(O)O	YMDXZJFXQJVXBF-STHAYSLISA-N	No	-1.4	138.008	0
107928	(-)-Devapamil			C26H36N2O3	CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC	VMVKIDPOEOLUFS-SANMLTNESA-N	No	3.8	424.273	0
47510	LIDAMIDINE	D08126		C11H16N4O	CC1=C(C(=CC=C1)C)NC(=O)NC(=NC)N	RRHJHSBDJDZUGL-UHFFFAOYSA-N	No	1.6	220.132	0
5284592	Nabilone	D05099	HMDB0014629	C24H36O3	CCCCCCC(C)(C)C1=CC2=C(C3CC(=O)CCC3C(O2)(C)C)C(=C1)O	GECBBEABIDMGGL-RTBURBONSA-N	No	6.4	372.266	0
6436100	Nileprost			C22H33NO5	CCCCC(C)C(C=CC1C(CC2C1CC(=C(CCCC(=O)O)C#N)O2)O)O	OJIGXQJDLFUVFM-MBLRWRSDSA-N	No	2.9	391.236	0
105131	Bromoacetaldehyde	C14870	HMDB0060344	C2H3BrO	C(C=O)Br	NMPVEAUIHMEAQP-UHFFFAOYSA-N	No	0.5	121.937	0
131750926	Corn sugar gum		HMDB0029923	C36H58O29P2	CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OP)O)O)CO)CP)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C6C(O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O	KCOUXTVJDWNYJS-UHFFFAOYSA-N	No	-9.5	1016.254	0
31316	THYMOLPHTHALEIN			C28H30O4	CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O	LDKDGDIWEUUXSH-UHFFFAOYSA-N	No	6.8	430.214	0
86497	1(3h)-isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-			C28H31O7P	CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)(O)O)C(C)C)C(C)C)O	JWBPMLSZYOGYFD-UHFFFAOYSA-N	No	5.5	510.181	0
6173	NICOTINE SULFATE			C20H30N4O4S	CN1CCCC1C2=CN=CC=C2.CN1CCCC1C2=CN=CC=C2.OS(=O)(=O)O	IECQULMJVNSKDB-UHFFFAOYSA-N	Yes	NA	422.199	0
6453937	60254-82-2			C22H26N4O6	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	GYNQVPIDAQTZOY-ROUUACIJSA-N	No	-2.5	442.185	0
25470	Antimonate			O4Sb-3	[O-][Sb](=O)([O-])[O-]	RBGMCBHGBSZGGM-UHFFFAOYSA-N	No	NA	184.883	-3
2734721	3-Oxabicyclo[3.1.0]hexane-2,4-dione			C5H4O3	C1C2C1C(=O)OC2=O	ZRMYHUFDVLRYPN-UHFFFAOYSA-N	No	-0.3	112.016	0
48126	CIANOPRAMINE			C20H23N3	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)C#N	LQXYCDLHSKICDY-UHFFFAOYSA-N	No	4.3	305.189	0
16131098	Velosulin			C256H381N65O76S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CN=CN2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	NOESYZHRGYRDHS-ZYCCASTOSA-N	No	-12.5	5775.634	0
137178696	ferric pyridoxal			C8H7FeNO3	CC1=N[C-]=C(C(=CO)C1=O)[CH-]O.[Fe+2]	WCUODTQZURBFKG-ZULQGGHCSA-N	Yes	NA	220.978	0
151277	H-Cys(carbamoyl)-OH			C4H8N2O3S	C(C(C(=O)O)N)SC(=O)N	YOAUVDYBDJTJJP-REOHCLBHSA-N	No	-3.5	164.026	0
5012	6-nitroquipazine			C13H14N4O2	C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]	GGDBEAVVGFNWIA-UHFFFAOYSA-N	No	1.8	258.112	0
24561	SILVER CHLORIDE			AgCl	Cl[Ag]	HKZLPVFGJNLROG-UHFFFAOYSA-M	No	NA	141.874	0
44460594	CHEMBL81021			C19H27NO2	CC1C2CC3=C(C1(CCN2CC4CCCO4)C)C=C(C=C3)O	NLKLXMMOJZHSCB-SKSLQVBQSA-N	No	2.2	301.204	0
115077	Quadazocine			C25H37NO2	CC12CCN(C(C1(C)CCC(=O)CCC3CCCC3)CC4=C2C=C(C=C4)O)C	LOYWOYCPSWPKFH-CSIQULDISA-N	No	5.6	383.282	0
18173469	fluroquinolone			C9H6FNO	C1=CC=C2C(=C1)C=CC(=O)N2F	PDFKFLNYRFAWOA-UHFFFAOYSA-N	No	1.9	163.043	0
2544	cantharidic acid			C10H14O5	CC1(C2CCC(C1(C)C(=O)O)O2)C(=O)O	NMTNUQBORQILRK-UHFFFAOYSA-N	No	0.3	214.084	0
14585	DIPHENALDEHYDE			C14H10O2	C1=CC=C(C(=C1)C=O)C2=CC=CC=C2C=O	HJFGULDHUDIPDA-UHFFFAOYSA-N	No	2.6	210.068	0
441436	Perseitol	C08255		C7H16O7	C(C(C(C(C(C(CO)O)O)O)O)O)O	OXQKEKGBFMQTML-RYRJNEICSA-N	No	-3.7	212.09	0
10964471	4-Deoxythreonic acid		HMDB0002453	C4H8O4	CC(C(C(=O)O)O)O	LOUGYXZSURQALL-GBXIJSLDSA-N	No	-1.1	120.042	0
13871872	2-Deoxypentonic acid		HMDB0059753	C5H10O5	C(C(C(CO)O)O)C(=O)O	VBUWJOHKCBQXNU-UHFFFAOYSA-N	No	-2.2	150.053	0
6602431	D-xylonic acid	C00502		C5H10O6	C(C(C(C(C(=O)O)O)O)O)O	QXKAIJAYHKCRRA-FLRLBIABSA-N	No	-2.7	166.048	0
122045	D-arabinonic acid	C00878	HMDB0000539	C5H10O6	C(C(C(C(C(=O)O)O)O)O)O	QXKAIJAYHKCRRA-JJYYJPOSSA-N	No	-2.7	166.048	0
84265	alpha-GalNAc		HMDB0000212	C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-CBQIKETKSA-N	No	-1.7	221.09	0
441477	beta-D-Glucosamine	C08349	HMDB0030091	C6H13NO5	C(C1C(C(C(C(O1)O)N)O)O)O	MSWZFWKMSRAUBD-QZABAPFNSA-N	No	-2.8	179.079	0
15559381	1-DEOXY-L-GALACTITOL			C6H14O5	CC(C(C(C(CO)O)O)O)O	SKCKOFZKJLZSFA-DPYQTVNSSA-N	No	-2	166.084	0
3246006	D-Mannonic acid	C00514		C6H12O7	C(C(C(C(C(C(=O)O)O)O)O)O)O	RGHNJXZEOKUKBD-MBMOQRBOSA-N	No	-3.4	196.058	0
129649780	alanine a			C18H23Cl3N4O4	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2.CC(C(=O)O)N	NDRMMFZFSOPQMS-WNQIDUERSA-N	Yes	NA	464.078	0
26840	PHYTANIC ACID	C01607	HMDB0000801	C20H40O2	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O	RLCKHJSFHOZMDR-UHFFFAOYSA-N	No	8.3	312.303	0
5280899	Zeaxanthin	C06098		C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C	JKQXZKUSFCKOGQ-QAYBQHTQSA-N	No	10.9	568.428	0
181579	Lutein			C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-UHFFFAOYSA-N	No	11	568.428	0
5289143	LYSOPHOSPHATIDYLGLYCEROL			C22H44O9P-	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)O	BVJSKAUUFXBDOB-SFTDATJTSA-M	No	4.2	483.272	-1
11146	TRISTEARIN	D10637	HMDB0005393	C57H110O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	DCXXMTOCNZCJGO-UHFFFAOYSA-N	No	25.2	890.83	0
5282283	1-Palmitoyl-2-oleoyl-sn-glycerol	C13861	HMDB0007102	C37H70O5	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC	YEJYLHKQOBOSCP-OZKTZCCCSA-N	No	14.2	594.522	0
102427902	DG 34:2			C37H68O5	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC	SVXWJFFKLMLOHO-UMKNCJEQSA-N	No	13.5	592.507	0
9543716	1,2-Dioleoyl-sn-glycerol		HMDB0007218	C39H72O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC	AFSHUZFNMVJNKX-LLWMBOQKSA-N	No	14.3	620.538	0
9543784	Diacylglycerol(38:5)		HMDB0007312	C41H70O5	CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC	GRGDLDNREYVILP-CNWVQWJYSA-N	No	13.4	642.522	0
24779479	LPC(22:0)		HMDB0010398	C30H62NO7P	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	UIINDYGXBHJQHX-GDLZYMKVSA-N	No	8.8	579.426	0
91865738	1,2-didodecanoyl-3-hexadecanoyl-sn-glycerol		HMDB0103606	C43H82O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	XTHFMIVZMLNNFC-RRHRGVEJSA-N	No	17.6	694.611	0
56937031	1-dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol			C45H82O6	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCC	IDWYMMYRNPSLDA-NNBKTNTFSA-N	No	16.8	718.611	0
56937112	1-dodecanoyl-2-hexadecanoyl-3-(9Z-hexadecenoyl)-sn-glycerol			C47H88O6	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCC	OUKDNADVOQVFAR-NBTXLFQMSA-N	No	18.8	748.658	0
9543987	1-hexadecanoyl-2,3-di-(9Z-hexadecenoyl)-sn-glycerol			C51H94O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC	RUOVJPPUXXFZPC-YZEIBMOJSA-N	No	20.1	802.705	0
9543989	Tripalmitolein		HMDB0005432	C51H92O6	CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC	SKGWNZXOCSYJQL-BUTYCLJRSA-N	No	19.1	800.689	0
56937945	TG 48:4			C51H90O6	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCC	GRAMQDDTGXQCSO-DBBGLFJASA-N	No	18.7	798.674	0
545588	TG 50:0		HMDB0010427	C53H102O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	MARPCPMDFOPPJX-UHFFFAOYSA-N	No	23	834.768	0
9544045	1,2-di-(9Z-hexadecenoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol			C53H92O6	CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCC	AFTBPUXZTDLRSP-UDQIKIEDSA-N	No	18.9	824.689	0
545690	1-hexadecanoyl-2,3-dioctadecanoyl-sn-glycerol		HMDB0108596	C55H106O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	SDNYRTVJOFMYIW-OIVUAWODSA-N	No	24.1	862.799	0
9544255	TG 54:4			C57H102O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC	BRLGHZXETDWABO-NOFIOOQLSA-N	No	22	882.768	0
9544413	TG 54:8			C57H94O6	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCC	BMPVTDWOWBNPJU-NYRSPQLFSA-N	No	19	874.705	0
9544625	1,2-di-(9Z,12Z-octadecadienoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol			C59H102O6	CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	ZTNDRFCABXFVMY-WJTCTALZSA-N	No	21.4	906.768	0
134765439	TG 66:18			C63H98O6	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC=CC=CC=CC=CC=CC=CC=CCC)COC(=O)CCCC=CC=CC=CC=CC=CCC	RWQVBASYAZJHIT-MLRAFJITSA-N	No	22.2	950.736	0
92836	2-Hydroxyhexadecanoic acid			C16H32O3	CCCCCCCCCCCCCCC(C(=O)O)O	JGHSBPIZNUXPLA-UHFFFAOYSA-N	No	6.4	272.235	0
4498	nipecotic acid			C6H11NO2	C1CC(CNC1)C(=O)O	XJLSEXAGTJCILF-UHFFFAOYSA-N	No	-2.9	129.079	0
11701	2,2-DIMETHYLSUCCINIC ACID		HMDB0002074	C6H10O4	CC(C)(CC(=O)O)C(=O)O	GOHPTLYPQCTZSE-UHFFFAOYSA-N	No	0.2	146.058	0
64929	Fenofibric acid			C17H15ClO4	CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl	MQOBSOSZFYZQOK-UHFFFAOYSA-N	No	3.9	318.066	0
65070	dUTP	C00460	HMDB0001191	C9H15N2O14P3	C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	AHCYMLUZIRLXAA-SHYZEUOFSA-N	No	-5.5	467.974	0
44260125	C22 Sphingomyelin		HMDB0012103	C45H91N2O6P	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O	FJJANLYCZUNFSE-TWKUQIQBSA-N	No	15.5	786.661	0
168274	N-Stearoyl Taurine			C20H41NO4S	CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	LMIJIHJZVURGQK-UHFFFAOYSA-N	No	6.8	391.276	0
59040790	oleoylcholine			C23H46NO2+	CCCCCCCCC=CCCCCCCCC(=O)OCC[N+](C)(C)C	PVXGXBXEHLTWOE-SEYXRHQNSA-N	No	7.6	368.353	1
28880746	hexanoylglutamine			C11H20N2O4	CCCCCC(=O)NC(CCC(=O)N)C(=O)O	NONGMLDQXRDGIT-QMMMGPOBSA-N	No	0.3	244.142	0
6433346	N-linoleoylglycine			C20H35NO3	CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)O	YCRHZEHWEYAHCO-HZJYTTRNSA-N	No	5.9	337.262	0
3017884	3-Hydroxydecanedioic acid		HMDB0000350	C10H18O5	C(CCCC(=O)O)CCC(CC(=O)O)O	OQYZCCKCJQWHIE-UHFFFAOYSA-N	No	0.8	218.115	0
122198216	arachidonoylcholine			C25H44NO2+	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC[N+](C)(C)C	NJSSWIYQGNCVTH-SNPVRQPZSA-N	No	6.7	390.337	1
92997	3b-hydroxy-5-cholenoic acid		HMDB0000308	C24H38O3	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	HIAJCGFYHIANNA-QIZZZRFXSA-N	No	5.4	374.282	0
188292	7-Ketodeoxycholic acid	C04643	HMDB0000391	C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(=O)CC4C3(CCC(C4)O)C)O)C	RHCPKKNRWFXMAT-RRWYKFPJSA-N	No	3.3	406.272	0
123796	Pregnanediol-3-glucuronide		HMDB0010318	C27H44O8	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)O	ZFFFJLDTCLJDHL-JQYCEVDMSA-N	No	3.8	496.304	0
644042	17-Hydroxypregnenolone 3-sulfate			C21H32O6S	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C)O	OMOKWYAQVYBHMG-TVWVXWENSA-N	No	2.5	412.192	0
782	3-(2,5-dioxoimidazolidin-4-yl)propanoic acid	C05565	HMDB0001212	C6H8N2O4	C(CC(=O)O)C1C(=O)NC(=O)N1	VWFWNXQAMGDPGG-UHFFFAOYSA-N	No	-1.2	172.048	0
22566435	6-oxopiperidine-2-carboxylate			C6H8NO3-	C1CC(NC(=O)C1)C(=O)[O-]	FZXCPFJMYOQZCA-UHFFFAOYSA-M	No	0.2	142.05	-1
122136	dopamine 3-O-sulfate	C13690	HMDB0006275	C8H11NO5S	C1=CC(=C(C=C1CCN)OS(=O)(=O)O)O	NZKRYJGNYPYXJZ-UHFFFAOYSA-N	No	-3	233.036	0
160637	Vanillactic acid		HMDB0000913	C10H12O5	COC1=C(C=CC(=C1)CC(C(=O)O)O)O	SVYIZYRTOYHQRE-UHFFFAOYSA-N	No	0.1	212.068	0
129397	Acisoga		HMDB0061384	C9H16N2O2	CC(=O)NCCCN1CCCC1=O	OAUYENAPBFTAQT-UHFFFAOYSA-N	No	-0.5	184.121	0
873	3-(2-hydroxyphenyl)propanoic acid	C01198	HMDB0033752	C9H10O3	C1=CC=C(C(=C1)CCC(=O)O)O	CJBDUOMQLFKVQC-UHFFFAOYSA-N	No	1.4	166.063	0
98504	Lanthionine			C6H12N2O4S	C(C(C(=O)O)N)SCC(C(=O)O)N	DWPCPZJAHOETAG-IMJSIDKUSA-N	No	-6.3	208.052	0
54682930	4-Hydroxycoumarin	C20414	HMDB0137904	C9H6O3	C1=CC=C2C(=C1)C(=CC(=O)O2)O	VXIXUWQIVKSKSA-UHFFFAOYSA-N	No	1.3	162.032	0
180632	95480-60-7		HMDB0135245	C10H12O5S	COC1=C(C=CC(=C1)CC=C)OS(=O)(=O)O	XWAZTQUZONPJEW-UHFFFAOYSA-N	No	1.6	244.041	0
150971	2'-O-Methylcytidine			C10H15N3O5	COC1C(C(OC1N2C=CC(=NC2=O)N)CO)O	RFCQJGFZUQFYRF-ZOQUXTDFSA-N	No	-1.6	257.101	0
24779386	PC(P-16:0/18:2(9Z,12Z))		HMDB0011211	C42H80NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	QLEHHUPUHJPURI-PWYDUFMYSA-N	No	13.5	741.567	0
11146967	PC(P-16:0/16:0)		HMDB0011206	C40H80NO7P	CCCCCCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	PEWXKAOBUSBJLD-MCBGMKGZSA-N	No	14	717.567	0
20848950	16alpha-hydroxy-DHEA 3-sulfate			C19H27O6S-	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)OS(=O)(=O)[O-]	ALBNSVAJDFJRKQ-DNKQKWOHSA-M	No	2.2	383.153	-1
56639109	SCHEMBL14880426		HMDB0094682	C19H32O8S2	CC12CCC(CC1CCC3C2CCC4(C3CCC4OS(=O)(=O)O)C)OS(=O)(=O)O	JHFAETDERBWUOO-KHOSGYARSA-N	No	3.4	452.154	0
71627246	LPA(18:2)			C21H37O7P-2	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])O	ZQTAMPRZFOOEEP-KKFOGOCZSA-L	No	4.3	432.228	-2
71728379	PE(18:1/18:2)			C41H76NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCC=CCCCCC	GKAFCSRKMWFPSJ-RJXNKANHSA-N	No	12.1	741.531	0
71296226	1-palmitoyl-2-arachidonoyl-GPI			C45H78O13P-	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	KIQYUSYSJTUGFZ-UVYWGIEFSA-M	No	9.3	857.518	-1
121596236	glycohyocholate			C26H42NO6-	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	ZQYUKJFJPJDMMR-ZDWCHQGWSA-M	No	3.9	464.301	-1
127601	Isoursodeoxycholic acid	C17662	HMDB0000686	C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-DNMBCGTGSA-N	No	4.9	392.293	0
1824	5-hydroxydecanoate			C10H19O3-	CCCCCC(CCCC(=O)[O-])O	LMHJFKYQYDSOQO-UHFFFAOYSA-M	No	2.8	187.133	-1
9939965	C16 dihydrosphingomyelin		HMDB0062665	C39H81N2O6P	CCCCCCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O	QHZIGNLCLJPLCU-QPPIDDCLSA-N	No	12.8	704.583	0
558	2-oxoarginine	C03771	HMDB0004225	C6H11N3O3	C(CC(=O)C(=O)O)CN=C(N)N	ARBHXJXXVVHMET-UHFFFAOYSA-N	No	-1.6	173.08	0
5460857	arginine anion			C6H13N4O2-	C(CC(C(=O)[O-])N)CN=C(N)N	ODKSFYDXXFIFQN-UHFFFAOYSA-M	No	-3.5	173.104	-1
66995551	5-(galactosylhydroxy)-L-Lysine			C12H24N2O8	C(CC(C(=O)O)N)C(CN)OC1C(C(C(C(O1)CO)O)O)O	OWGKYELXGFKIHH-KVUIFDSDSA-N	No	-5.8	324.153	0
129691959	indolepropionylglycine			C13H14N2O3	C1=CC=C2C(=C1)C=C(N2)CCC(=O)NCC(=O)O	COLDUSPSCVUKRD-UHFFFAOYSA-N	No	1.2	246.1	0
5281235	beta-Cryptoxanthin	C08591		C40H56O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C	DMASLKHVQRHNES-FKKUPVFPSA-N	No	12.3	552.433	0
439378	L-Theanine	C01047	HMDB0034365	C7H14N2O3	CCNC(=O)CCC(C(=O)O)N	DATAGRPVKZEWHA-YFKPBYRVSA-N	No	-3.6	174.1	0
9903482	N-Acetyl-L-carnosine			C11H16N4O4	CC(=O)NCCC(=O)NC(CC1=CN=CN1)C(=O)O	BKAYIFDRRZZKNF-VIFPVBQESA-N	No	-1.5	268.117	0
14237477	3-Methylcytidine			C10H15N3O5	CN1C(=N)C=CN(C1=O)C2C(C(C(O2)CO)O)O	RDPUKVRQKWBSPK-ZOQUXTDFSA-N	No	-1.7	257.101	0
5280489	beta-carotene	"C02094;D03101"		C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C	OENHQHLEOONYIE-JLTXGRSLSA-N	No	13.5	536.438	0
10444113	Carboxyibuprofen		HMDB0060564	C13H16O4	CC(CC1=CC=C(C=C1)C(C)C(=O)O)C(=O)O	DIVLBIVDYADZPL-UHFFFAOYSA-N	No	2.2	236.105	0
121596216	tauro-beta-muricholate			C26H44NO7S-	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	XSOLDPYUICCHJX-UZUDEGBHSA-M	No	2.5	514.284	-1
122164840	2-methylpyrogallol sulfate			C7H8O6S	COC1=C(C=CC=C1OS(=O)(=O)O)O	ARLAWMCEVZUXEY-UHFFFAOYSA-N	No	0.6	220.004	0
22275672	5-Hydroxyhexanoate			C6H11O3-	CC(CCCC(=O)[O-])O	YDCRNMJQROAWFT-UHFFFAOYSA-M	No	0.8	131.071	-1
123932	dopamine 4-O-sulfate	C13691	HMDB0004148	C8H11NO5S	C1=CC(=C(C=C1CCN)O)OS(=O)(=O)O	DEKNNWJXAQTLFA-UHFFFAOYSA-N	No	-2.3	233.036	0
22473	Guaiacol sulfate		HMDB0060013	C7H8O5S	COC1=CC=CC=C1OS(=O)(=O)O	AQTYXAPIHMXAAV-UHFFFAOYSA-N	No	0.7	204.009	0
458	S-methylmethionine		HMDB0038670	C6H14NO2S+	C[S+](C)CCC(C(=O)O)N	YDBYJHTYSHBBAU-UHFFFAOYSA-O	No	-3	164.075	1
6931501	3-(3-hydroxyphenyl)propanoate			C9H9O3-	C1=CC(=CC(=C1)O)CCC(=O)[O-]	QVWAEZJXDYOKEH-UHFFFAOYSA-M	No	2	165.055	-1
12196936	o-AMINOPHENOL SULFATE			C6H9NO5S	C1=CC=C(C(=C1)N)O.OS(=O)(=O)O	BNOCVKCSBKRYHN-UHFFFAOYSA-N	Yes	NA	207.02	0
151731	Palmitoylcholine			C21H44NO2+	CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	ODYPFMHOOQOHEF-UHFFFAOYSA-N	No	7.5	342.337	1
121596217	1-arachidonoyl-GPI			C29H48O12P-	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)O	LXUGKKVCSTYZFK-VUSDMFPISA-M	No	1.4	619.288	-1
5283446	Linoleoyl ethanolamide		HMDB0012252	C20H37NO2	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	KQXDGUVSAAQARU-HZJYTTRNSA-N	No	5.6	323.282	0
122164837	methyl 4-(sulfooxy)benzoate			C8H8O6S	COC(=O)C1=CC=C(C=C1)OS(=O)(=O)O	IBEAHXYYSZWGED-UHFFFAOYSA-N	No	1.3	232.004	0
121225983	propyl paraben sulfate			C10H12O6S	CCCOC(=O)C1=CC=C(C=C1)OS(=O)(=O)O	WEKBGFBWJOHXKR-UHFFFAOYSA-N	No	2.4	260.035	0
11966181	1-pyrroline-5-carboxylate			C5H6NO2-	C1CC(N=C1)C(=O)[O-]	DWAKNKKXGALPNW-BYPYZUCNSA-M	No	0.1	112.04	-1
5462222	Potassium			K	[K]	ZLMJMSJWJFRBEC-UHFFFAOYSA-N	No	NA	38.964	0
6326970	Selenium	C01529	HMDB0011110	Se	[Se]	BUGBHKTXTAQXES-UHFFFAOYSA-N	No	NA	79.917	0
5360545	Sodium			Na	[Na]	KEAYESYHFKHZAL-UHFFFAOYSA-N	No	NA	22.99	0
92805	Hyocholic acid	C17649		C24H40O5	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	DKPMWHFRUGMUKF-KWXDGCAGSA-N	No	3.9	408.288	0
5280818	Stercobilin	C05793	HMDB0004159	C33H46N4O6	CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C	TYOWQSLRVAUSMI-WKULSOCRSA-N	No	2.8	594.342	0
51200	NAFIMIDONE			C15H12N2O	C1=CC=C2C=C(C=CC2=C1)C(=O)CN3C=CN=C3	ITPVLJQRUQVNSD-UHFFFAOYSA-N	No	2.8	236.095	0
130368	Nafimidone alcohol			C15H14N2O	C1=CC=C2C=C(C=CC2=C1)C(CN3C=CN=C3)O	LFAPKHXSAABGPQ-UHFFFAOYSA-N	No	2.4	238.111	0
459235	2-DIMETHYLAMINOPHENOL			C8H11NO	CN(C)C1=CC=CC=C1O	AUABZJZJXPSZCN-UHFFFAOYSA-N	No	1.7	137.084	0
20186	Acylate			C12H15NO4	CC(C)OC(=O)N(C1=CC=CC=C1)OC(=O)C	ODIGIKRIUKFKHP-UHFFFAOYSA-N	No	2.6	237.1	0
54479367	fluoroquinolone carboxylic			C10H6FNO3	C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)O)F	XNXHTLMYBNXMJK-UHFFFAOYSA-N	No	1.4	207.033	0
10435	1,3,5-Triazine-2,4-diamine			C3H5N5	C1=NC(=NC(=N1)N)N	VZXTWGWHSMCWGA-UHFFFAOYSA-N	No	-0.7	111.054	0
123791	MERGL			C41H61N11O10S	CC(C)CC(C(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	NVWLPCPCSZOUCO-XDIGFQIYSA-N	No	-2.4	899.432	0
131161	Chlorocitric acid			C6H7ClO7	C(C(=O)O)C(C(C(=O)O)Cl)(C(=O)O)O	PLYZXLXZNMQAAU-DZSWIPIPSA-N	No	-1.3	225.988	0
6529	TRI-P-CRESYL PHOSPHATE			C21H21O4P	CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C	BOSMZFBHAYFUBJ-UHFFFAOYSA-N	No	5.1	368.118	0
73669	Tridiphane	C19130		C10H7Cl5O	C1C(O1)(CC(Cl)(Cl)Cl)C2=CC(=CC(=C2)Cl)Cl	IBZHOAONZVJLOB-UHFFFAOYSA-N	No	4.7	319.891	0
3057462	H 176			C13H19Cl2N	CCC(C1=CC=C(C=C1)Cl)N2CCCC2.Cl	JBEUBGKDWQDYHF-UHFFFAOYSA-N	Yes	NA	259.089	0
62347	Glycoluril			C4H6N4O2	C12C(NC(=O)N1)NC(=O)N2	VPVSTMAPERLKKM-UHFFFAOYSA-N	No	-1.6	142.049	0
133645	1-[(2s)-3-(benzylsulfanyl)-2-methylpropanoyl]-l-proline			C16H21NO3S	CC(CSCC1=CC=CC=C1)C(=O)N2CCCC2C(=O)O	GOQRCCPPVPASAM-OCCSQVGLSA-N	No	2.2	307.124	0
192197	hexestrol			C18H22O2	CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O	PBBGSZCBWVPOOL-HDICACEKSA-N	No	5.2	270.162	0
69199	2,4-Dihydroxyphenylacetic acid			C8H8O4	C1=CC(=C(C=C1O)O)CC(=O)O	FSQDURCMBCGCIK-UHFFFAOYSA-N	No	0.5	168.042	0
7564	4-Aminodiphenylamine			C12H12N2	C1=CC=C(C=C1)NC2=CC=C(C=C2)N	ATGUVEKSASEFFO-UHFFFAOYSA-N	No	2.5	184.1	0
104804	Eudragit RL			C11H21NO4	CC(=C)C(=O)O.CC(=C)C(=O)O.CN(C)C	DNKKLDKIFMDAPT-UHFFFAOYSA-N	Yes	NA	231.147	0
6781	DIETHYL PHTHALATE	"C14175;D03804"	HMDB0094660	C12H14O4	CCOC(=O)C1=CC=CC=C1C(=O)OCC	FLKPEMZONWLCSK-UHFFFAOYSA-N	No	2.5	222.089	0
5745668	L-Aspoxicillin trihydrate			C21H27N5O7S	CC1(C(N2C(S1)C(C2=O)NC(C3=CC=C(C=C3)O)C(=O)NC(=O)C(CC(=O)N)NC)C(=O)O)C	ATPVSNJCPGPJGO-XUXOXWKISA-N	No	-3.2	493.163	0
91442	Diethylpropion Hydrochloride	D03801		C13H20ClNO	CCN(CC)C(C)C(=O)C1=CC=CC=C1.Cl	ICFXZZFWRWNZMA-UHFFFAOYSA-N	Yes	NA	241.123	0
135869	87112-04-7			C8H10N2O2	C1=CC(=C(C=C1CC(=N)N)O)O	BUWZJWAQZANSHV-UHFFFAOYSA-N	No	-0.1	166.074	0
8500	4'-Methylacetophenone		HMDB0032608	C9H10O	CC1=CC=C(C=C1)C(=O)C	GNKZMNRKLCTJAY-UHFFFAOYSA-N	No	2.1	134.073	0
5282193	proglumetacin maleate	D01765		C54H66ClN5O16	CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	MKFWBVKQDGNXDW-SPIKMXEPSA-N	Yes	NA	1075.419	0
151730	5-Hydroxypipecolic acid		HMDB0029426	C6H11NO3	C1CC(NCC1O)C(=O)O	RKEYKDXXZCICFZ-UHFFFAOYSA-N	No	-3	145.074	0
127372	E 0747			C21H28ClN3O4	CC1(CC2(C3=C(O1)C=CC(=C3)Cl)C(=O)N(C(=O)N2)CCCN4CCC(CC4)O)C	VDDQRGRMFUGJDD-UHFFFAOYSA-N	No	2.3	421.177	0
9904746	Zinc Picolinate			C12H8N2O4Zn	C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].[Zn+2]	NHVUUBRKFZWXRN-UHFFFAOYSA-L	Yes	NA	307.978	0
11023	Zinc citrate			C12H10O14Zn3	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Zn+2].[Zn+2].[Zn+2]	WGIWBXUNRXCYRA-UHFFFAOYSA-H	Yes	NA	571.791	0
47517	65043-22-3	D02170		C14H18ClNO2	C1COC(CN1)COC2=CC=CC3=C2CC=C3.Cl	KEBHLNDPKPIPLI-UHFFFAOYSA-N	Yes	NA	267.103	0
15749	1-Isopropyl-4-nitrobenzene			C9H11NO2	CC(C)C1=CC=C(C=C1)[N+](=O)[O-]	JXMYUMNAEKRMIP-UHFFFAOYSA-N	No	3.5	165.079	0
159755	1-(2-methoxyphenyl)propan-2-amine			C10H15NO	CC(CC1=CC=CC=C1OC)N	VBAHFEPKESUPDE-UHFFFAOYSA-N	No	2.1	165.115	0
11405	O-Demethylmethoxyphenamine			C10H15NO	CC(CC1=CC=CC=C1O)NC	SAHBITMBCTXQOR-UHFFFAOYSA-N	No	1.9	165.115	0
179091	5-Hydroxymethoxyphenamine			C11H17NO2	CC(CC1=C(C=CC(=C1)O)OC)NC	MJHSFKIGFVIAFL-UHFFFAOYSA-N	No	1.9	195.126	0
84888	15386-99-9			C10H8ClNO2	C1CC(=O)N(C1=O)C2=CC(=CC=C2)Cl	NZLHBSYWLCUPSL-UHFFFAOYSA-N	No	1	209.024	0
70169	885-70-1			C12H9N3O	C1=CC=C2C(=C1)C(=O)NC3=C(N2)N=CC=C3	MIRBIZDDMSFTKY-UHFFFAOYSA-N	No	1.6	211.075	0
134613	Diphenylhydantoic acid			C15H14N2O3	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)NC(=O)N	UESCARMREGSPTP-UHFFFAOYSA-N	No	1.7	270.1	0
119112	schisandrin C			C22H24O6	CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3	HTBWBWWADZJXID-UHFFFAOYSA-N	No	5	384.157	0
129673513	tris-galactosyl-cholesterol			C45H76O16	CC(CCCC(C)C(C1C(C(C(C(O1)CO)O)O)O)(C2C(C(C(C(O2)CO)O)O)O)C3C(C(C(C(O3)CO)O)O)O)C4CCC5C4(CCC6C5CC=C7C6(CCC(C7)O)C)C	VAUWRFCIJJHYOS-ABLKUINZSA-N	No	1.4	872.513	0
153395	4-Hydroxyfenbendazole	C21884		C15H13N3O3S	COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=C(C=C3)O	KFNQNAKZKBFJAZ-UHFFFAOYSA-N	No	3.2	315.068	0
3021728	CI 930 hydrochloride			C14H15ClN4O	CC1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CN=C3.Cl	KVDAKRXRZYHBMP-UHFFFAOYSA-N	Yes	NA	290.093	0
1718	4'-Acetamidophenyl 4-guanidinobenzoate			C16H16N4O3	CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N	VACGBZYEDFQOIU-UHFFFAOYSA-N	No	1	312.122	0
68778	Budipine	D07306		C21H27N	CC(C)(C)N1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3	QIHLUZAFSSMXHQ-UHFFFAOYSA-N	No	5.2	293.214	0
2823239	4,4-diphenylpiperidine			C17H19N	C1CNCCC1(C2=CC=CC=C2)C3=CC=CC=C3	BTVVEKSXUOEVAY-UHFFFAOYSA-N	No	3.7	237.152	0
3060974	Trequinsin hydrochloride			C24H28ClN3O3	CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C.Cl	DTCZZBVPTHVXFA-UHFFFAOYSA-N	Yes	NA	441.182	0
129523	Monofluoromethylagmatine			C6H15FN4	C(CC(CF)N)CN=C(N)N	SUJCPTTWZVYXRT-UHFFFAOYSA-N	No	-1.1	162.128	0
15811353	pyrido[2,3-h]quinazoline			C11H7N3	C1=CC2=C(C=CC3=CN=CN=C32)N=C1	NFRCNZHWCNHERP-UHFFFAOYSA-N	No	1.9	181.064	0
3082600	Ro-23-3423			C23H22N4O2	CC(CCCC1=CN=CC=C1)NC(=O)C2=CN3C=C4C(=O)C=CC=C4N=C3C=C2	XGWLCZMAVDFGQE-UHFFFAOYSA-N	No	1.8	386.174	0
736	3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one			C6H10O6	C(C1C(C(C(C(=O)O1)O)O)O)O	PHOQVHQSTUBQQK-UHFFFAOYSA-N	No	-2	178.048	0
440772	glutathionylspermidine	C05730		C17H34N6O5S	C(CCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN	NEDQLXHBVHSKNV-STQMWFEESA-N	No	-5	434.231	0
87657250	bis(glutathionyl)spermidine			C27H49N9O12S2	C(CCN(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)CNCCCN	XUEHGEOAHFOHSI-VJANTYMQSA-N	No	-12.6	755.294	0
13401	3-HYDROXYPICOLINIC ACID	C18620	HMDB0013188	C6H5NO3	C1=CC(=C(N=C1)C(=O)O)O	BRARRAHGNDUELT-UHFFFAOYSA-N	No	1.3	139.027	0
4526	nogalamycin			C39H49NO16	CC1C(C(C(C(O1)OC2CC(C(C3=C2C(=C4C(=C3)C(=O)C5=C6C(=CC(=C5C4=O)O)C7(C(C(C(C(O6)O7)O)N(C)C)O)C)O)C(=O)OC)(C)O)OC)(C)OC)OC	KGTDRFCXGRULNK-UHFFFAOYSA-N	No	1.1	787.305	0
11074431	Acesulfame potassium	D08836		C4H4KNO4S	CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]	WBZFUFAFFUEMEI-UHFFFAOYSA-M	Yes	NA	200.95	0
121925	indanidine			C11H13N5	CN1C=C2C(=N1)C=CC=C2NC3=NCCN3	PNHJTLDBYZVCGW-UHFFFAOYSA-N	No	0.3	215.117	0
71252	Batebulast			C19H29N3O2	CC(C)(C)C1=CC=C(C=C1)OC(=O)C2CCC(CC2)CN=C(N)N	HXLJIJAWKVNQNT-UHFFFAOYSA-N	No	3.2	331.226	0
73400	Dauricine	C09419		C38H44N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC	AQASRZOCERRGBL-ROJLCIKYSA-N	No	6.7	624.32	0
30668	Lofexidine	D08141	HMDB0015606	C11H12Cl2N2O	CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl	KSMAGQUYOIHWFS-UHFFFAOYSA-N	No	2.6	258.033	0
6451644	MK 410			C21H23NO3S	CC1=C(C2=C(N1CC3=CC=C(C=C3)SC)C=CC(=C2)OC)C(C)C(=O)O	QTUGRCJHUSVWGW-UHFFFAOYSA-N	No	4.5	369.14	0
11552	3-Methylbutanal	C07329	HMDB0006478	C5H10O	CC(C)CC=O	YGHRJJRRZDOVPD-UHFFFAOYSA-N	No	1	86.073	0
188296	08/04/2747			C12H9BrO4	CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)CBr	YDJFMNSSDOXBSR-UHFFFAOYSA-N	No	2.2	295.968	0
3314739	2-Nitrophenylhydrazine			C6H7N3O2	C1=CC=C(C(=C1)NN)[N+](=O)[O-]	FRBUNLLUASHNDJ-UHFFFAOYSA-N	No	1.4	153.054	0
5743520	6293-87-4			C6H8ClN3O2	C1=CC=C(C(=C1)NN)[N+](=O)[O-].Cl	XCUBVSAYUSFHNN-UHFFFAOYSA-N	Yes	NA	189.031	0
3080855	Chromozym PK			C33H38N8O6	C1CC(N(C1)C(=O)C2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(=O)C(CCCN=C(N)N)NC4=CC=C(C=C4)[N+](=O)[O-]	UEBBUHBSHNBANC-KCHLEUMXSA-N	No	3.1	642.291	0
126484	FFRCK			C25H33ClN6O3	C1=CC=C(C=C1)CC(C(=O)NC(=O)C(CC2=CC=CC=C2)NC(CCCN=C(N)N)C(=O)CCl)N	UFXAQJOOAQICNE-HKBOAZHASA-N	No	1.6	500.23	0
688442	Dansylproline			C17H20N2O4S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CCCC3C(=O)O	ZHJIWURDCGMVQE-HNNXBMFYSA-N	No	2.6	348.114	0
70666	Dansylglycine			C14H16N2O4S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC(=O)O	QHFXORCWAQTTGH-UHFFFAOYSA-N	No	2	308.083	0
121927	Arg-gly-glu-ser			C16H29N7O8	C(CC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)N)CN=C(N)N	DJXDNYKQOZYOFK-GUBZILKMSA-N	No	-6.9	447.208	0
101658912	RA-700			C41H52N6O10	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1)CC2=CC(=C(C=C2)OC)O)C)CC3=CC=C(C=C3)O)C)C)CC4=CC=C(C=C4)OC)C)C	KFRMAEALWRAGAR-FEZMQHRXSA-N	No	3	788.374	0
6436411	4-Bromocrotonic acid			C4H5BrO2	C(C=CC(=O)O)Br	DOTGZROJTAUYFQ-OWOJBTEDSA-N	No	0.8	163.947	0
135836	Piroxicam pivalate			C20H21N3O5S	CC(C)(C)C(=O)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3	LGDAGYXJBDILKZ-UHFFFAOYSA-N	No	4	415.12	0
1550874	Idrocilamide	D08063		C11H13NO2	C1=CC=C(C=C1)C=CC(=O)NCCO	OSCTXCOERRNGLW-VOTSOKGWSA-N	No	0.9	191.095	0
5283314	4-Hydroxyhexenal			C6H10O2	CCC(C=CC=O)O	JYTUBIHWMKQZRB-ONEGZZNKSA-N	No	0.2	114.068	0
5283334	4-Hydroxy-2-octenal			C8H14O2	CCCCC(C=CC=O)O	PYWFGGNTBVBZAT-GQCTYLIASA-N	No	1.1	142.099	0
22168925	glycerol pyruvate			C6H10O5	CC(=O)C(=O)OCC(CO)O	HVNARSNPHUTXJX-UHFFFAOYSA-N	No	-1.3	162.053	0
101007565	dihydroxytamoxifen			C26H29NO3	CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC(=C(C=C2)O)O)C3=CC=CC=C3	XFIRLPDGPAOZML-RWEWTDSWSA-N	No	6.4	403.215	0
87933	RS-86			C11H19BrN2O2	CCN1C(=O)CC2(C1=O)CCN(CC2)C.Br	RKVCNLSYEWDGNX-UHFFFAOYSA-N	Yes	NA	290.063	0
164719	5-Hydroxykynurenamine	C05638	HMDB0004076	C9H12N2O2	C1=CC(=C(C=C1O)C(=O)CCN)N	JANBBPTXDKFOQR-UHFFFAOYSA-N	No	0.1	180.09	0
53627471	cumylhydroperoxide			C9H13O2-	CC(C)C1=CC=CC=C1.O[O-]	MRIZMKJLUDDMHF-UHFFFAOYSA-M	Yes	NA	153.092	-1
5510	tolnaftate	D00381	HMDB0005005	C19H17NOS	CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2	FUSNMLFNXJSCDI-UHFFFAOYSA-N	No	5.5	307.103	0
123962	9-Anana		HMDB0000794	C13H21NO10	CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)O)O	NYWZBRWKDRMPAS-GRRZBWEESA-N	No	-2.9	351.117	0
3048138	D 235			C19H22ClN3O2S	CCN1CCC(CC1)OC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	POQXVICSUVVLQL-UHFFFAOYSA-N	Yes	NA	391.112	0
20088851	nicotinamide benzamide			C13H13N3O2	C1=CC=C(C=C1)C(=O)N.C1=CC(=CN=C1)C(=O)N	ITALKMHTYMLMBR-UHFFFAOYSA-N	Yes	NA	243.101	0
23680518	PREDNISOLONE SODIUM SUCCINATE			C25H31NaO8	CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+]	FKKAEMQFOIDZNY-CODXZCKSSA-M	Yes	NA	482.192	0
150856	Fosfluoridine	C16634	HMDB0060397	C9H12FN2O9P	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)F	RNBMPPYRHNWTMA-UAKXSSHOSA-N	No	-3.6	342.026	0
65839	Elziverine			C32H37N3O5	COC1=C(C=C(C=C1)CC2=NC=C(C3=CC(=C(C=C32)OC)OC)CN4CCN(CC4)C5=CC=CC=C5OC)OC	PWZXTLHDGIBNLG-UHFFFAOYSA-N	No	5.3	543.273	0
17992654	2-methylbenzo-1,4-dioxane			C9H10O2	CC1COC2=CC=CC=C2O1	MJCYUVOCINOVJH-UHFFFAOYSA-N	No	2.1	150.068	0
22274879	triazole-3-carboxamide			C3H4N4O	C1=CN(N=N1)C(=O)N	UXHMGTYELGTNSJ-UHFFFAOYSA-N	No	-1	112.039	0
11804	3-METHYLURIC ACID		HMDB0001970	C6H6N4O3	CN1C2=C(C(=O)NC1=O)NC(=O)N2	ODCYDGXXCHTFIR-UHFFFAOYSA-N	No	-1.1	182.044	0
156868	Desethylprocainamide			C11H17N3O	CCNCCNC(=O)C1=CC=C(C=C1)N	WFWKZHZTDPTPOV-UHFFFAOYSA-N	No	0	207.137	0
155689	Desethyl-N-acetylprocainamide			C13H19N3O2	CCNCCNC(=O)C1=CC=C(C=C1)NC(=O)C	JNDZQWRVBINENC-UHFFFAOYSA-N	No	0.3	249.148	0
452	2,3,4,5,6-Pentahydroxycyclohexanone			C6H10O6	C1(C(C(C(=O)C(C1O)O)O)O)O	VYEGBDHSGHXOGT-UHFFFAOYSA-N	No	-3.3	178.048	0
54111122	sulfo-ciprofloxacin			C17H18FN3O6S	C1CC1N2C3=CC(=C(C=C3C(=O)C(=C2S(=O)(=O)O)C(=O)O)F)N4CCNCC4	NHDSNXMTPAHOHB-UHFFFAOYSA-N	No	-1.2	411.09	0
23321761	oxo-ciprofloxacin			C17H16FN3O4	C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4=O)F	NWVXUXFCAZFSQH-UHFFFAOYSA-N	No	-1.8	345.112	0
135413551	Pyrazofurin	D05658		C9H13N3O6	C(C1C(C(C(O1)C2=NNC(=C2O)C(=O)N)O)O)O	XESARGFCSKSFID-FLLFQEBCSA-N	No	-2.2	259.08	0
24482	AMMONIUM SULFAMATE	C18773		H6N2O3S	[NH4+].NS(=O)(=O)[O-]	GEHMBYLTCISYNY-UHFFFAOYSA-N	Yes	NA	114.01	0
18656919	Diphytanoylphosphatidylcholine			C48H97NO8P+	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C	UKDDQGWMHWQMBI-SOFRWFQSSA-O	No	15.9	846.695	1
105111	Epipodophyllotoxin			C22H22O8	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O	YJGVMLPVUAXIQN-LGWHJFRWSA-N	No	2	414.131	0
71893	Rolziracetam			C7H9NO2	C1CC(=O)N2C1CCC2=O	IEZDOKQWPWZVQF-UHFFFAOYSA-N	No	-0.3	139.063	0
4585667	3-(5-oxopyrrolidin-2-yl)propanoic acid			C7H11NO3	C1CC(=O)NC1CCC(=O)O	CSBJIXVKDCZBPF-UHFFFAOYSA-N	No	-0.5	157.074	0
53759465	331282-36-1			C7H2Cl4O2	C1=CC(=C(C(=C1OC(=O)Cl)Cl)Cl)Cl	DGVQWIVRASMLLY-UHFFFAOYSA-N	No	4.3	259.878	0
5463330	(E)-1-Propenol			C3H6O	CC=CO	DOKHEARVIDLSFF-NSCUHMNNSA-N	No	0.7	58.042	0
28523	Tomatine	C10827		C50H83NO21	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1	REJLGAUYTKNVJM-SGXCCWNXSA-N	No	-0.7	1033.546	0
175989	arbekacin sulfate	D01523		C22H46N6O14S	C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)NC(=O)C(CCN)O)N)N.OS(=O)(=O)O	UTUVRPOLEMRKQC-XDJMXTNXSA-N	Yes	NA	650.279	0
13223	826-62-0			C9H8O3	C1C2C=CC1C3C2C(=O)OC3=O	KNDQHSIWLOJIGP-UHFFFAOYSA-N	No	0.7	164.047	0
25669	CYANOFENPHOS	C18973		C15H14NO2PS	CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)C#N	LRNJHZNPJSPMGK-UHFFFAOYSA-N	No	4.3	303.048	0
6438577	Trans-5-phenyl-4-pentenylhydroperoxide			C11H14O2	C1=CC=C(C=C1)C=CCCCOO	MQSMIOKTOYAPHO-WEVVVXLNSA-N	No	2.5	178.099	0
124201536	Chol-gly-tyr			C35H52N2O8	CC(CCC(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C	HERYPGYAYHTUGY-KFNBCNGZSA-N	No	3.9	628.372	0
134095	2'-Oxoquinidinone			C20H22N2O3	COC1=CC2=C(C=C1)NC(=O)C=C2C(=O)C3CC4CCN3CC4C=C	FOJSOGQMXVIEFB-UHFFFAOYSA-N	No	2.2	338.163	0
5462814	Azodicarbonamide		HMDB0029616	C2H4N4O2	C(=O)(N)N=NC(=O)N	XOZUGNYVDXMRKW-AATRIKPKSA-N	No	-1	116.033	0
8039	Biurea			C2H6N4O2	C(=O)(N)NNC(=O)N	ULUZGMIUTMRARO-UHFFFAOYSA-N	No	-2.1	118.049	0
14322	METOLCARB	C18747		C9H11NO2	CC1=CC(=CC=C1)OC(=O)NC	VOEYXMAFNDNNED-UHFFFAOYSA-N	No	1.7	165.079	0
27681	dioctyltin			C16H34Sn	CCCCCCCC[Sn]CCCCCCCC	HGQSXVKHVMGQRG-UHFFFAOYSA-N	No	NA	346.168	0
77080	Di-n-octyltin dichloride			C16H34Cl2Sn	CCCCCCCC[Sn](CCCCCCCC)(Cl)Cl	SBOSGIJGEHWBKV-UHFFFAOYSA-L	No	NA	416.106	0
89514338	trimethyluric acid			C8H10N4O3	CC12C(=NC(=O)N1)C(=O)N(C(=O)N2C)C	QUPONKMTBAHKTG-UHFFFAOYSA-N	No	-1	210.075	0
469715	Imidine			C10H14N2O5	CC(=O)C1=CN(C(=O)N1)C2CC(C(O2)CO)O	OHDMIERTIPXMBO-CFCGPWAMSA-N	No	-1.5	242.09	0
92043201	Dialuminium tricalcium hexaoxide			Al2Ca3O6	[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Al+3].[Al+3].[Ca+2].[Ca+2].[Ca+2]	HOOWDPSAHIOHCC-UHFFFAOYSA-N	Yes	NA	269.82	0
159916	7,8-Dihydroxychlorpromazine			C17H19ClN2O2S	CN(C)CCCN1C2=CC(=C(C=C2SC3=C1C=C(C=C3)Cl)O)O	ZCBSXRWEKNAYOU-UHFFFAOYSA-N	No	4.5	350.086	0
129630465	glycine pyruvate			C5H7NO5	CC(=O)C(=O)OOC(=O)CN	WQJFCHZYKMJJBA-UHFFFAOYSA-N	No	-0.8	161.032	0
107782	Betamethasone phosphate			C22H30FO8P	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C	VQODGRNSFPNSQE-DVTGEIKXSA-N	No	0.1	472.166	0
982	AC1L1AGT			C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	QCICUPZZLIQAPA-UHFFFAOYSA-N	No	-7.2	756.082	0
128683	Cloflumide			C22H27ClFN3O4S2	CS(=O)(=O)O.C1CN(CCN1CCC(=O)N)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=CC(=C4)F	XULDEFSMTYYRCB-UHFFFAOYSA-N	Yes	NA	515.112	0
12444286	THIEPIN			C6H6S	C1=CC=CSC=C1	BISQTCXKVNCDDA-UHFFFAOYSA-N	No	2.2	110.019	0
68812	Dulofibrate			C16H14Cl2O3	CC(C)(C(=O)OC1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl	NIVDRJXCJCEFDD-UHFFFAOYSA-N	No	5.2	324.032	0
8344	BIS(2-METHOXYETHYL) PHTHALATE			C14H18O6	COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC	HSUIVCLOAAJSRE-UHFFFAOYSA-N	No	1.4	282.11	0
50112	Bleomycin PEP			C61H88N18O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C)C7=CC=CC=C7)O	QIMGFXOHTOXMQP-IZSDKEPHSA-N	No	-6.7	1472.581	0
9577638	Diclofurime			C18H22Cl2N2O3	CCN(CC)CCON=C(C1=C(C(=C(C=C1)OC)Cl)Cl)C2=CC=CO2	VHEJZMZHDUPRNV-DYTRJAOYSA-N	No	5.2	384.101	0
23243	Bipiperidyl mustard			C14H26Cl2N2	C1CN(CCC1C2CCN(CC2)CCCl)CCCl	JQIFJRXHLHKEAJ-UHFFFAOYSA-N	No	3	292.147	0
21930590	phenolate oxygen			C12H10O3	C1=CC=C(C=C1)OOOC2=CC=CC=C2	XQYMIMUDVJCMLU-UHFFFAOYSA-N	No	3.8	202.063	0
124441	Phosphonium choline			C5H14ClOP	C[P+](C)(C)CCO.[Cl-]	NIPWFPYJCVZBSC-UHFFFAOYSA-M	Yes	NA	156.047	0
6917927	DC-52 citrate			C24H30N2O11	CN1C2CC(C1C3CC4=C(C5N3C2OC5)C(=CC=C4)OC)C(=O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	MTZMRPGOPJFNLW-UHFFFAOYSA-N	Yes	NA	522.185	0
28240	ICR dihydrochloride			C19H23Cl4N3O	COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)[NH2+]CCC[NH2+]CCCl.[Cl-].[Cl-]	LMEMIKWTNPWYMI-UHFFFAOYSA-N	Yes	NA	451.057	0
135522368	AS99			C25H31N7O4	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OCC(=O)NC4=CC(=C(C=C4)C)C	FCMUQGWJTIVYIU-UHFFFAOYSA-N	No	3.3	493.244	0
32486	FANFT			C8H5N3O4S	C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O	ZQBWQLJJMGJREB-UHFFFAOYSA-N	No	1.4	239	0
5284643	4'-hydroxytamoxifen			C26H29NO2	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=C(C=C3)O	DODQJNMQWMSYGS-QPLCGJKRSA-N	No	6.8	387.22	0
55251	84392-17-6	D06336		C14H9F3O2	C1=CC=C(C(=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)O	IQOMYCGTGFGDFN-UHFFFAOYSA-N	No	3.8	266.055	0
124998	Kcd 232			C20H16ClNO3	C1=CC(=CN=C1)C(=O)OCC2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl	VAOFYKUGDPBCRA-UHFFFAOYSA-N	No	4.5	353.082	0
133207	5-Tridecylpyrazole-3-carboxylic acid			C17H30N2O2	CCCCCCCCCCCCCC1=CC(=NN1)C(=O)O	NHYZZXXJWKXULT-UHFFFAOYSA-N	No	6.7	294.231	0
151252	4-Hydroxybenzoylcholine		HMDB0029559	C12H18NO3+	C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O	BAPAICNRGIBFJT-UHFFFAOYSA-O	No	2.2	224.129	1
41870	FLUMECINOL			C16H15F3O	CCC(C1=CC=CC=C1)(C2=CC(=CC=C2)C(F)(F)F)O	DVASNQYQOZHAJN-UHFFFAOYSA-N	No	4.3	280.107	0
23665571	Potassium oleate			C18H33KO2	CCCCCCCCC=CCCCCCCCC(=O)[O-].[K+]	MLICVSDCCDDWMD-KVVVOXFISA-M	Yes	NA	320.212	0
127458	3-(4-aminophenyl)-3-ethyl-1-methylpyrrolidine-2,5-dione			C13H16N2O2	CCC1(CC(=O)N(C1=O)C)C2=CC=C(C=C2)N	XLADWPWIZJWNRM-UHFFFAOYSA-N	No	0.9	232.121	0
12271825	Pyrrolidine-2,3-dione			C4H5NO2	C1CNC(=O)C1=O	QFYXSLAAXZTRLG-UHFFFAOYSA-N	No	-0.9	99.032	0
151522	Benzyl beta-D-xyloside			C12H16O5	C1C(C(C(C(O1)OCC2=CC=CC=C2)O)O)O	XUGMDBJXWCFLRQ-WRWGMCAJSA-N	No	-0.5	240.1	0
565855	5-Hydroxypyrimidine			C4H4N2O	C1=C(C=NC=N1)O	LTXJLQINBYSQFU-UHFFFAOYSA-N	No	-0.4	96.032	0
6732	PINDONE	C19141		C14H14O3	CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O	RZKYEQDPDZUERB-UHFFFAOYSA-N	No	2.7	230.094	0
53000	Dazoxiben hydrochloride	D03663		C12H13ClN2O3	C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2.Cl	PVKDFUXBDJPRGU-UHFFFAOYSA-N	Yes	NA	268.061	0
9800065	Cilastatin sodium			C16H26N2NaO5S	CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C.[Na]	IGDRTAHEVZZRHT-QBNHLFMHSA-N	Yes	NA	381.146	0
5911	1,1-Dimethyl-4-phenylpiperazinium iodide	C07488		C12H19IN2	C[N+]1(CCN(CC1)C2=CC=CC=C2)C.[I-]	XFZJGFIKQCCLGK-UHFFFAOYSA-M	Yes	NA	318.059	0
6441606	Trelibet			C21H23N3O5	C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC=CC=N3.C(=CC(=O)O)C(=O)O	LRLXOTXPDLWOBL-WLHGVMLRSA-N	Yes	NA	397.164	0
6471	Alphaprodin			C16H23NO2	CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2	UVAZQQHAVMNMHE-UHFFFAOYSA-N	No	2.8	261.173	0
9838996	Radafaxine hydrochloride	D05692		C13H19Cl2NO2	CC1C(OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O.Cl	ORXTVTDGPVINDN-BTJVGWIPSA-N	Yes	NA	291.079	0
5497189	Noroxymorphone		HMDB0061073	C16H17NO4	C1CC2(C3CC4=C5C2(CCN3)C(C1=O)OC5=C(C=C4)O)O	HLMSIZPQBSYUNL-IPOQPSJVSA-N	No	0.4	287.116	0
101126139	Sodium cefoxitin			C16H16N3NaO6S2	CC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)N=C(CC3=CC=CS3)[O-].[Na+]	ZCWFHPFCCPDOAY-VNYZMKMESA-M	Yes	NA	433.038	0
6437840	Hydroxyethyl retinamide			C22H33NO2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NCCO)C)C	JOSHOGBFUULHNI-LYKFAKFTSA-N	No	5.4	343.251	0
3896043	MIF-1			C13H24N4O3	CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1	NOOJLZTTWSNHOX-UHFFFAOYSA-N	No	-1.4	284.185	0
71952	Prizidilol			C17H25N5O2	CC(C)(C)NCC(COC1=CC=CC=C1C2=NN=C(C=C2)NN)O	QGONODUKOFNSOY-UHFFFAOYSA-N	No	1	331.201	0
25082835	Neurotensin, phe(11)-			C78H121N21O19	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5	MCMGOYUTSWWIKX-RINULEKGSA-N	No	-3.4	1655.915	0
6917864	Artesunate		HMDB0240267	C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-AHIGJZGOSA-N	No	2.5	384.178	0
83967	Acetaminophen mercapturate			C13H16N2O5S	CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)O)NC(=O)C	DVPRQNKJGQEICH-JTQLQIEISA-N	No	0.2	312.078	0
128545	N-(4-Diazophenyl)maleimide			C10H6N3O2+	C1=CC(=CC=C1[N+]#N)N2C(=O)C=CC2=O	ZLANMTTYEJHZIE-UHFFFAOYSA-N	No	1.7	200.046	1
10313	N-Hydroxybenzamide			C7H7NO2	C1=CC=C(C=C1)C(=O)NO	VDEUYMSGMPQMIK-UHFFFAOYSA-N	No	0.3	137.048	0
57416878	443305-34-8			C10H16BF4N3O3	[B-](F)(F)(F)F.CC1C[N+](=C(N1C)ON2C(=O)CCC2=O)C	PNJCKUVOSBACLV-UHFFFAOYSA-N	Yes	NA	313.122	0
22456	LEAD ACETATE TRIHYDRATE	D01945		C4H12O7Pb	CC(=O)[O-].CC(=O)[O-].O.O.O.[Pb+2]	MCEUZMYFCCOOQO-UHFFFAOYSA-L	Yes	NA	380.035	0
90476451	7729-20-6			C10H18N4O6S2	C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N	KDJVKDYFFTWHBO-WDSKDSINSA-N	No	-7.6	354.067	0
27682	1,2-Dithiane-4,5-diol			C4H8O2S2	C1C(C(CSS1)O)O	YPGMOWHXEQDBBV-UHFFFAOYSA-N	No	-0.6	151.997	0
65055	N-Benzyl-2-phenylethylamine			C15H17N	C1=CC=C(C=C1)CCNCC2=CC=CC=C2	UPABQMWFWCMOFV-UHFFFAOYSA-N	No	3.2	211.136	0
65054	Benethamine penicillin			C31H35N3O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CCNCC2=CC=CC=C2	JAQPGQYDZJZOIN-LQDWTQKMSA-N	Yes	NA	545.235	0
157562	79689-25-1			C16H19Cl2N3	C1CN=C(N1)CC(C2=CC=CC=C2)C3=CC=CC=N3.Cl.Cl	PAKRIOPMNVCTCL-UHFFFAOYSA-N	Yes	NA	323.096	0
135696	Galamustine hydrochloride			C10H20Cl3NO5	C(CCl)N(CCCl)CC1C(C(C(C(O1)O)O)O)O.Cl	YPEQSOJVCFFDKJ-IBUKJIQJSA-N	Yes	NA	339.041	0
65891	Galamustine			C10H19Cl2NO5	C(CCl)N(CCCl)CC1C(C(C(C(O1)O)O)O)O	COKGUJJIBXWRNV-CYNREMDZSA-N	No	-1.2	303.064	0
30744	4-Nitrophenyl 4-guanidinobenzoate			C14H12N4O4	C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N=C(N)N	CFOQGBUQTOGYKI-UHFFFAOYSA-N	No	1.6	300.086	0
5824382	STILONIUM			C22H30NO+	CC[N+](CC)(CC)CCOC1=CC=C(C=C1)C=CC2=CC=CC=C2	YIMFXBPXUPTIEJ-OUKQBFOZSA-N	No	5.3	324.233	1
119033	Prunasin	C00844	HMDB0034934	C14H17NO6	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O	ZKSZEJFBGODIJW-GMDXDWKASA-N	No	-0.7	295.106	0
169160	5-Methoxytryptoline			C12H14N2O	COC1=CC=CC2=C1C3=C(N2)CNCC3	VPZWHBCLJCKHGZ-UHFFFAOYSA-N	No	1.5	202.111	0
159959	Plectocomine			C11H12N2O	C1CNCC2=C1C3=C(N2)C=CC(=C3)O	HASNCBJLQYTILW-UHFFFAOYSA-N	No	1.1	188.095	0
107838	16502-01-5		HMDB0012488	C11H12N2	C1CNCC2=C1C3=CC=CC=C3N2	CFTOTSJVQRFXOF-UHFFFAOYSA-N	No	1.5	172.1	0
5460658	estrane	C19641		C18H30	CC12CCCC1C3CCC4CCCCC4C3CC2	GRXPVLPQNMUNNX-MHJRRCNVSA-N	No	7.2	246.235	0
5467	tiapride	D08590	HMDB0042039	C15H24N2O4S	CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC	JTVPZMFULRWINT-UHFFFAOYSA-N	No	0.9	328.146	0
9571085	Besulpamide			C15H16ClN3O3S	CC1=CC(=[N+](C(=C1)C)N=C(C2=CC(=C(C=C2)Cl)S(=O)(=O)N)[O-])C	PNDYDXDNOWKEBO-UHFFFAOYSA-N	No	3.8	353.06	0
65453	Pentisomicin	D05425		C19H37N5O7	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O	URWAJWIAIPFPJE-VHLNBGGKSA-N	No	-5.1	447.269	0
133124	2-hydroxybenzoic acid- benzoic acid(1:1)			C14H12O5	C1=CC=C(C=C1)C(=O)O.C1=CC=C(C(=C1)C(=O)O)O	CUBCNYWQJHBXIY-UHFFFAOYSA-N	Yes	NA	260.068	0
8170	2-(Hexyloxy)ethanol			C8H18O2	CCCCCCOCCO	UPGSWASWQBLSKZ-UHFFFAOYSA-N	No	1.9	146.131	0
57458935	SCHEMBL308872			C3H5Cl3O	C(C(=O)CCl)Cl.Cl	HGXSRHURBLKSOD-UHFFFAOYSA-N	Yes	NA	161.941	0
10400	CYCLOHEPTANONE			C7H12O	C1CCCC(=O)CC1	CGZZMOTZOONQIA-UHFFFAOYSA-N	No	1.4	112.089	0
6321411	CEFIXIME			C16H15N5O7S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	OKBVVJOGVLARMR-VINNURBNSA-N	No	-0.7	453.041	0
181360	2-Butyl-3-butylimino-1-oxoisoindoline			C16H22N2O	CCCCN=C1C2=CC=CC=C2C(=O)N1CCCC	KZHRHVVCNMWQII-UHFFFAOYSA-N	No	4.1	258.173	0
183944	2-Pentyl-3-imino-1-oxoisoindoline			C13H16N2O	CCCCCN1C(=N)C2=CC=CC=C2C1=O	CAJNHUIMXHDBKP-UHFFFAOYSA-N	No	3.4	216.126	0
24639	AMMONIUM PERCHLORATE			ClH4NO4	[NH4+].[O-]Cl(=O)(=O)=O	HHEFNVCDPLQQTP-UHFFFAOYSA-N	Yes	NA	116.983	0
115067	Gastrodin	C16964		C13H18O7	C1=CC(=CC=C1CO)OC2C(C(C(C(O2)CO)O)O)O	PUQSUZTXKPLAPR-UJPOAAIJSA-N	No	-0.8	286.105	0
20471973	deoxyguanine			C5H7N5	C1C2=C(NC(=N1)N)N=CN2	PGSPUKDWUHBDKJ-UHFFFAOYSA-N	No	-1.3	137.07	0
197063	Methylphosphonothiolate			CH5O2PS	CP(=S)(O)O	WXJXBKBJAKPJRN-UHFFFAOYSA-N	No	0.1	111.975	0
151095	6-Carboxyfluorescein diacetate			C25H16O9	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3	QMOGCCYGOPYYNT-UHFFFAOYSA-N	No	3.2	460.079	0
66384	Cetiedil	C13786		C20H31NO2S	C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3	MMNICIJVQJJHHF-UHFFFAOYSA-N	No	5.4	349.208	0
12954709	pentafluorobenzyl ether			C14H4F10O	C(C1=C(C(=C(C(=C1F)F)F)F)F)OCC2=C(C(=C(C(=C2F)F)F)F)F	JTIUZNMNFPZOKN-UHFFFAOYSA-N	No	4.1	378.01	0
4476692	D-Phe-Pro-Arg-CMK			C21H31ClN6O3	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)CCl	KWPACVJPAFGBEQ-UHFFFAOYSA-N	No	0.2	450.215	0
452544	4alphaPDD			C40H64O8	CCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCCCCCCCC)O)C	DGOSGFYDFDYMCW-OEFRVDPMSA-N	No	8.5	672.46	0
44258	Etersalate			C19H19NO6	CC(=O)NC1=CC=C(C=C1)OCCOC(=O)C2=CC=CC=C2OC(=O)C	PXBFSRVXEKCBFP-UHFFFAOYSA-N	No	2.3	357.121	0
25215	Tetrazepam	D07277	HMDB0042029	C16H17ClN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3	IQWYAQCHYZHJOS-UHFFFAOYSA-N	No	3.2	288.103	0
22316164	Dibenzo[b,d]thiepin			C14H10S	C1=CC=C2C(=C1)C=CSC3=CC=CC=C23	FKKFMCSXGHRBON-UHFFFAOYSA-N	No	4.2	210.05	0
71413	aprindine hydrochloride	D01326		C22H31ClN2	CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3.Cl	KIPFVRHNAAZJOD-UHFFFAOYSA-N	Yes	NA	358.218	0
44148613	(Sar)5 aii			C65H96N18O17	CCC(C)C(C(=O)NC(CC1C=NC=N1)C(=O)N2CCCC2C(=O)N(C(=O)CNC)C(C(=O)CNC)(C(=O)O)C(C3=CC=CC=C3)(C(=O)CNC)C(=O)CNC)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CNC	RUJSSFKRUJOWMD-XBTMUTPXSA-N	No	-7.3	1400.72	0
84460	14464-29-0			C6H7NO4	CC(=O)ON1C(=O)CCC1=O	SIFCHNIAAPMMKG-UHFFFAOYSA-N	No	-0.8	157.038	0
1548885	38194-50-2			C20H17FO3S	CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O	MLKXDPUZXIRXEP-RQZCQDPDSA-N	No	3.4	356.088	0
67722	Pentafluoropropionamide			C3H2F5NO	C(=O)(C(C(F)(F)F)(F)F)N	KQTOYEUYHXUEDB-UHFFFAOYSA-N	No	0.9	163.006	0
54683990	Clocoumarol			C21H21ClO3	CCCC(C1=CC=C(C=C1)CCCl)C2=C(C3=CC=CC=C3OC2=O)O	XEBSDNCEYSPGIU-UHFFFAOYSA-N	No	5	356.118	0
14019	Triethyllead chloride			C6H15ClPb	CC[Pb](CC)(CC)Cl	UQWYUMLFPUILRT-UHFFFAOYSA-M	No	NA	330.063	0
5312765	12-Hydroxy-5,8,10-heptadecatrienoic acid			C17H28O3	CCCCCC(C=CC=CCC=CCCCC(=O)O)O	KUKJHGXXZWHSBG-GMPNNLDHSA-N	No	4.1	280.204	0
136436271	dihydroxy propoxymethyl guanine			C9H13N5O4	CCCOCN(C1=NC2=C(C(=O)N1)NC(=O)N2)O	XADUMYLOJGWJPR-UHFFFAOYSA-N	No	-1.3	255.097	0
136486261	propoxymethyl guanine			C9H13N5O2	CCCOCNC1=NC2=C(C(=O)N1)NC=N2	TXQBJPVZHNKUOM-UHFFFAOYSA-N	No	0.2	223.107	0
151275	Arginine hydroxamate			C6H15N5O2	C(CC(C(=O)NO)N)CN=C(N)N	IXHTVNGQTIZAFS-BYPYZUCNSA-N	No	-2.7	189.123	0
136400429	bromo-benzodiazepine			C9H7BrN2	C1=CC=C2C(=C1)C=CC(=NN2)Br	WKXOWUDXYYGEGS-UHFFFAOYSA-N	No	3	221.979	0
162188	PZXDYQVSAFZTBI-UHFFFAOYSA-N			C19H21ClN2O	C1CNCCC1N(C2=CC=C(C=C2)Cl)C(=O)CC3=CC=CC=C3	PZXDYQVSAFZTBI-UHFFFAOYSA-N	No	3.6	328.134	0
5284448	Polysorbate 80 (glycol)			C32H60O10	CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO	RGPBUVUVZKQNHD-MDZDMXLPSA-N	No	5.3	604.419	0
6327453	Ethylsilane			C2H5Si	CC[Si]	XLXGCFTYXICXJF-UHFFFAOYSA-N	No	NA	57.016	0
100443	4'-O-Methyldoxorubicin			C28H31NO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC	TUEYGBZZQFXBOS-PODHPLMESA-N	No	1.8	557.19	0
155290	Nefopam hydrochloride	D05133		C17H20ClNO	CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3.Cl	CNNVSINJDJNHQK-UHFFFAOYSA-N	Yes	NA	289.123	0
6434242	Ascofuranone			C23H29ClO5	CC1=C(C(=C(C(=C1Cl)O)CC=C(C)CCC=C(C)C2CC(=O)C(O2)(C)C)O)C=O	VGYPZLGWVQQOST-JUERRSSISA-N	No	5.5	420.17	0
4015530	76122-98-0			C22H30N4O3	COC1=CC(=CC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCCN)N	IGXPCCSAEJUZSY-UHFFFAOYSA-N	No	1.6	398.232	0
21732	gamma-Chlordan			C10H6Cl8	C1C2C(CC1(Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	JBZJEPYXXVKOKF-UHFFFAOYSA-N	No	5.7	409.792	0
7886	PHOSPHORYLCHOLINE			C5H15ClNO4P	C[N+](C)(C)CCOP(=O)(O)O.[Cl-]	PYJNAPOPMIJKJZ-UHFFFAOYSA-N	Yes	NA	219.043	0
71392	Epicillin	D04020		C16H21N3O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CCC=CC3)N)C(=O)O)C	RPBAFSBGYDKNRG-NJBDSQKTSA-N	No	-1.3	351.125	0
22340937	Phenylpyrazoline			C9H10N2	C1C=CNN1C2=CC=CC=C2	JFJWVJAVVIQZRT-UHFFFAOYSA-N	No	2.4	146.084	0
63195	B 204			C16H11F3N2O	CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C(F)(F)F	GODYPCWCGPASKK-UHFFFAOYSA-N	No	3	304.082	0
10473	Dimethylamine hydrochloride			C2H8ClN	CNC.Cl	IQDGSYLLQPDQDV-UHFFFAOYSA-N	Yes	NA	81.035	0
3033984	Acetiaminum			C16H22N4O4S	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C)SC(=O)C)C	ISIPQAHMLLFSFR-GDNBJRDFSA-N	No	0.5	366.136	0
5748361	Acetiamine			C16H22N4O4S	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C)SC(=O)C)C	ISIPQAHMLLFSFR-XNTDXEJSSA-N	No	0.5	366.136	0
13910945	SULFISOXAZOLE SODIUM			C11H12N3NaO3S	CC1=C(ON=C1C)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Na+]	XGZAZJYPRJGHIG-UHFFFAOYSA-N	Yes	NA	289.05	0
128975	5,12-Naphthacenedione, 10-((4-aminotetrahydro-6-methyl-2H-pyran-2-yl)oxy)-8-(1,2-dihydroxyethyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-			C27H31NO10	CC1CC(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(CO)O)O)N	OJKDFRDLLREGBS-UHFFFAOYSA-N	No	2.3	529.195	0
244809	EPIMESTROL	"C14593;D04021"		C19H26O3	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC	UHQGCIIQUZBJAE-RRQVMCLOSA-N	No	2.8	302.188	0
6328335	Trimethylamine-carboxyborane			C4H10BNO2	[B]C(=O)O.CN(C)C	WKKAMZCLKKYKLY-UHFFFAOYSA-N	Yes	NA	115.08	0
443949	tiaramide hydrochloride	D01341		C15H19Cl2N3O3S	C1CN(CCN1CCO)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O.Cl	UKNGDQSYPNBJAO-UHFFFAOYSA-N	Yes	NA	391.052	0
104894	Antimony(3+)		HMDB0004118	Sb+3	[Sb+3]	FAWGZAFXDJGWBB-UHFFFAOYSA-N	No	NA	120.904	3
133907	82422-46-6			C8H5F4NO3S	C1=CC=C(C(=C1)NC(=O)C(F)(F)F)S(=O)(=O)F	NYWPIVOTALXXSS-UHFFFAOYSA-N	No	2.3	270.993	0
194876	110970-01-9			C11H16ClN	C1=CC=C(C=C1)CCNCCCCl	RTSLIXBWXGFKKQ-UHFFFAOYSA-N	No	2.7	197.097	0
23506485	amine beta-phenylethylamine			C8H14N2	C1=CC=C(C=C1)CCN.N	JNDBWGDXMCXJPM-UHFFFAOYSA-N	Yes	NA	138.116	0
42266	Indacrinone	D04520		C18H14Cl2O4	CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3=CC=CC=C3	PRKWVSHZYDOZLP-UHFFFAOYSA-N	No	4.5	364.027	0
450413	AC1L9OWS			C2H8O8P2	C(C(O)P(=O)(O)O)(O)P(=O)(O)O	HVRWOXSFVMIYIK-UHFFFAOYSA-N	No	-4.5	221.969	0
99832	Tullidinol			C32H32O8	CC1CC2=C(C3=CC(=CC(=C3C(=C2C(O1)C)O)OC)OC)C4=C(C5=C(C6=C(CC(CC6=O)(C)O)C=C5C=C4)O)O	OFXNQLFWWFUNRK-UHFFFAOYSA-N	No	5.3	544.21	0
57455613	aminopropyl carbodiimide			C4H9N3	C(CN)CN=C=N	VQDXQECDZXHUQT-UHFFFAOYSA-N	No	0.5	99.08	0
402581	5-(4-aminophenyl)-5-phenylimidazolidine-2,4-dione			C15H13N3O2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)N	NWQNTMVPBBAVCL-UHFFFAOYSA-N	No	1.8	267.101	0
71266	Bromerguride			C20H25BrN4O	CCN(CC)C(=O)NC1CN(C2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C	SBHNNNRQZGYOAU-YVEFUNNKSA-N	No	3.7	416.121	0
123714	Oxoplatinum			Cl2H8N2O2Pt	N.N.[OH-].[OH-].[Cl-].[Cl-].[Pt+4]	WIBKDBYFIKUYJQ-UHFFFAOYSA-J	Yes	NA	332.961	0
194836	PC 16			C35H62N7O9P	CCCCCCCCCCCCCCCC(=O)NC(CCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])C(=O)NCCOP(=O)([O-])OCC[N+](C)(C)C	PGROHZHFGAHXNO-PMERELPUSA-N	No	6.8	755.435	0
5311493	U46619			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O	LQANGKSBLPMBTJ-BRSNVKEHSA-N	No	3.9	350.246	0
5486694	Mn-Tpps4			C44H24MnN4O12S4-3	C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)[O-])C8=CC=C(C=C8)S(=O)(=O)[O-])C9=CC=C(C=C9)S(=O)(=O)[O-])[N-]3)S(=O)(=O)[O-].[Mn+3]	YNJWINLPKXDZEJ-UHFFFAOYSA-J	Yes	NA	982.965	-3
6435375	TIACRILAST	D06123		C12H10N2O3S	CSC1=CC2=C(C=C1)N=CN(C2=O)C=CC(=O)O	VHFPVEGFRVEDBK-SNAWJCMRSA-N	No	1.1	262.041	0
171808	micronomicin sulfate	D01821		C20H43N5O11S	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CNC)N)N)N)O.OS(=O)(=O)O	MQDGQSCLOYLSEK-SCFBDNQUSA-N	Yes	NA	561.268	0
9805663	AT 1015			C29H34ClN3O2	C1CN(CCC1C(=O)NCCN2CCC(=C3C4=CC=CC=C4C=CC5=CC=CC=C53)CC2)C=O.Cl	YZHGXYNLMHGNJZ-UHFFFAOYSA-N	Yes	NA	491.234	0
81743	Fluorescein dilaurate			C44H56O7	CCCCCCCCCCCC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)CCCCCCCCCCC)C5=CC=CC=C5C(=O)O3	MYTRGBGGRICZGN-UHFFFAOYSA-N	No	14	696.403	0
157096	3-Phenylacetylamino-2,6-piperidinedione			C13H14N2O3	C1CC(=O)NC(=O)C1NC(=O)CC2=CC=CC=C2	OQGRFQCUGLKSAV-UHFFFAOYSA-N	No	0.4	246.1	0
51150	Ametantrone acetate			C26H36N4O8	CC(=O)[O-].CC(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCC[NH2+]CCO)NCC[NH2+]CCO	IGCAUIJHGNYDKE-UHFFFAOYSA-N	Yes	NA	532.253	0
135403803	Pterin-6-carboxylic acid		HMDB0033136	C7H5N5O3	C1=C(N=C2C(=O)NC(=NC2=N1)N)C(=O)O	QABAUCFGPWONOG-UHFFFAOYSA-N	No	-1.5	207.039	0
26154	Difmecor			C23H26ClN	CC(C1=CC=CC=C1)[NH2+]CCC(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]	NJXWZWXCHBNOOG-UHFFFAOYSA-N	Yes	NA	351.175	0
5702162	Fendiline hydrochloride	D07943		C23H26ClN	CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3.Cl	NJXWZWXCHBNOOG-UHFFFAOYSA-N	Yes	NA	351.175	0
122202	(2s,4s,5r,6r)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxo-chromen-7-yl)oxy-6-[(2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid			C21H25NO11	CC1=CC(=O)OC2=C1C=CC(=C2)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O	KKDWIUJBUSOPGC-KPPVFQKOSA-N	No	-1.2	467.143	0
130048	TOIDA			C9H10N2O5	C1CC2=C(CC1C(=O)OC(=O)O)C(=O)NN2	JMMVGDMMTVIVRS-UHFFFAOYSA-N	No	0.1	226.059	0
13340482	3H-Indazol-3-one			C7H4N2O	C1=CC=C2C(=C1)C(=O)N=N2	LOCAIGRSOJUCTB-UHFFFAOYSA-N	No	1.7	132.032	0
132390	141890-85-9			C10H7Cl2NO3	C1CC(=O)N(C1=O)C2=CC(=C(C(=C2)Cl)O)Cl	QOMHJMAQEXJDHU-UHFFFAOYSA-N	No	1.3	258.98	0
169845	N-(3,5-Diiodophenyl)succinimide			C10H7I2NO2	C1CC(=O)N(C1=O)C2=CC(=CC(=C2)I)I	KHDCAQGOBYZGTI-UHFFFAOYSA-N	No	2	426.857	0
9577973	A 740			C11H11N3O2	CN(C)C(=O)ON=C(C#N)C1=CC=CC=C1	OLJIJBWFHVOPFH-RAXLEYEMSA-N	No	1.9	217.085	0
19648	Streptomycin sulfate	D01350		C42H84N14O36S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	QTENRWWVYAAPBI-YCRXJPFRSA-N	Yes	NA	1456.433	0
60017	105567-83-7	D03097		C14H21NO2	CC(C)(C)C1N(CC(O1)C2=CC(=CC=C2)O)C	ORIOFGXXYYXLNY-UHFFFAOYSA-N	No	3	235.157	0
3256	Erythromycin ethyl succinate			C43H75NO16	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O	NSYZCCDSJNWWJL-UHFFFAOYSA-N	No	3.4	861.509	0
17781791	benzothiazine			C8H7NS	C1=CC=C2C(=C1)C=CNS2	UJVBZCCNLAAMOV-UHFFFAOYSA-N	No	2.5	149.03	0
1515244	4-Pyridin-3-yl-benzoic acid			C12H9NO2	C1=CC(=CN=C1)C2=CC=C(C=C2)C(=O)O	GYUKEVKPDRXPAB-UHFFFAOYSA-N	No	2	199.063	0
10754	BENZIDINE DIHYDROCHLORIDE			C12H14Cl2N2	C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl	RUAXWVDEYJEWRY-UHFFFAOYSA-N	Yes	NA	256.053	0
99717	beta-Aspartylglycine			C6H10N2O5	C(C(C(=O)O)N)C(=O)NCC(=O)O	ZTEDWFWBGPKUOD-VKHMYHEASA-N	No	-4.5	190.059	0
2110	alpha-Methyl-m-tyrosine	C11820		C10H13NO3	CC(CC1=CC(=CC=C1)O)(C(=O)O)N	CAHPJJJZLQXPKS-UHFFFAOYSA-N	No	-1.6	195.09	0
135418296	quazinone	D05668		C11H10ClN3O	CC1C(=O)NC2=NC3=C(CN12)C(=CC=C3)Cl	BHZFZYLBVSWUMT-ZCFIWIBFSA-N	No	1.4	235.051	0
107800	SF-2052			C18H36N6O6	CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN=CN)OC)O)N)N)N	VFBPKQSATYZKRX-UHFFFAOYSA-N	No	-4.3	432.27	0
54196	Ceftazidime pentahydrate			C22H32N6O12S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O	NMVPEQXCMGEDNH-OKDPUKRASA-N	Yes	NA	636.152	0
11068728	Desacetyl Diltiazem			C20H24N2O3S	CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC	NZHUXMZTSSZXSB-UHFFFAOYSA-N	No	2.5	372.151	0
67041	118-32-1			C10H8O7S2	C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)O	DOBIZWYVJFIYOV-UHFFFAOYSA-N	No	0.3	303.971	0
73013349	Thymopentine [French]			C30H49N9O9	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N	PSWFFKRAVBDQEG-XXTQFKTOSA-N	No	-6.4	679.365	0
22988897	pyridinium dibromide			C10H12Br2N2	C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.[Br-].[Br-]	WJKIGWPCVFLGAT-UHFFFAOYSA-N	Yes	NA	319.935	0
9844	FLUROXENE	D04237		C4H5F3O	C=COCC(F)(F)F	DLEGDLSLRSOURQ-UHFFFAOYSA-N	No	1.9	126.029	0
2568	Cyclobutane-1,1-dicarboxylic acid			C6H8O4	C1CC(C1)(C(=O)O)C(=O)O	CCQPAEQGAVNNIA-UHFFFAOYSA-N	No	0.4	144.042	0
19494	CYCLOBUTANECARBOXYLIC ACID			C5H8O2	C1CC(C1)C(=O)O	TXWOGHSRPAYOML-UHFFFAOYSA-N	No	0.8	100.052	0
127846	Ethoxyprecocene			C14H18O3	CCOC1=C(C=C2C=CC(OC2=C1)(C)C)OC	RFJPSAYWKBGVAW-UHFFFAOYSA-N	No	3.2	234.126	0
5484223	SUC-ALA-ALA-ALA-PNA			C19H25N5O8	CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CCC(=O)O	GVUGADOWXGKRAE-SRVKXCTJSA-N	No	-0.4	451.17	0
174630	Neobiphylline			C27H36N12O9	CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	RQXVCGDOACHSLR-UHFFFAOYSA-N	Yes	NA	672.273	0
3084975	2,5-Ionene			C11H28Br2N2	CCCCC[N+](C)(C)CC[NH+](C)C.[Br-].[Br-]	OXDMEMIPMASWLH-UHFFFAOYSA-M	Yes	NA	348.06	0
21252288	Benzoquinoneacetic acid		HMDB0002334	C8H6O4	C1=CC(=O)C(=CC1=O)CC(=O)O	RAPRJRLALQKSHB-UHFFFAOYSA-N	No	-0.5	166.027	0
2724807	Glycyl-L-valine			C7H14N2O3	CC(C)C(C(=O)O)NC(=O)CN	STKYPAFSDFAEPH-LURJTMIESA-N	No	-2.7	174.1	0
10958189	Iprovalicarb	C18866		C18H28N2O3	CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C	NWUWYYSKZYIQAE-WMCAAGNKSA-N	No	3.7	320.21	0
5311254	[3H]LY278584			C17H22N4O	CN1C2CCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	DDHAJFBBJWHSBR-YHWZYXNKSA-N	No	2.4	298.179	0
18864	9-Hydrazinoacridine			C13H11N3	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NN	SVANEUDZNISLJD-UHFFFAOYSA-N	No	2.8	209.095	0
170192	Chloropent			C13H21Cl3MgN2NaO9S+	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC.C(C(Cl)(Cl)Cl)(O)O.[O-]S(=O)(=O)[O-].[Na+].[Mg+2]	FKHVEXUWEQFKCJ-UHFFFAOYSA-L	Yes	NA	532.978	1
23624079	6-hydroxycortisol			C21H30O6	CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O	GNFTWPCIRXSCQF-ZHAFKKQJSA-N	No	0.3	378.204	0
181466	Indomethacin lysine			C25H30ClN3O6	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O.C(CCN)CC(C(=O)O)N	OXLKTVUQJMBJSJ-ZSCHJXSPSA-N	Yes	NA	503.182	0
22169428	methylumbelliferyl phosphate			C10H9O6P	COP(=O)(O)OC1=CC2=C(C=C1)C=CC(=O)O2	QZCOCGPTJDGVOJ-UHFFFAOYSA-N	No	0.8	256.014	0
60910	Mifobate	D05030		C11H17ClO7P2	COP(=O)(C(C1=CC=C(C=C1)Cl)OP(=O)(OC)OC)OC	VQHUQHAPWMNBLP-UHFFFAOYSA-N	No	1	358.014	0
9863567	Ferrous phosphate			Fe3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Fe+2].[Fe+2].[Fe+2]	SDEKDNPYZOERBP-UHFFFAOYSA-H	Yes	NA	357.712	0
355450	Endalin		HMDB0041887	C9H12FN3O3	C1CC(OC1CO)N2C=C(C(=NC2=O)N)F	QBEIABZPRBJOFU-UHFFFAOYSA-N	No	-1.1	229.086	0
2741	chromocarb	D07695		C10H6O4	C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)O	RVMGXWBCQGAWBR-UHFFFAOYSA-N	No	1.6	190.027	0
159960	Chromocarb diethylamine	D07696		C14H17NO4	CCNCC.C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)O	BTDWBTIPKMIUHM-UHFFFAOYSA-N	Yes	NA	263.116	0
92730	11alpha-Hydroxyprogesterone			C21H30O3	CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C	BFZHCUBIASXHPK-QJSKAATBSA-N	No	2.4	330.219	0
5003412	Val-pro		HMDB0029135	C10H18N2O3	CC(C)C(C(=O)N1CCCC1C(=O)O)N	GIAZPLMMQOERPN-UHFFFAOYSA-N	No	-2.1	214.132	0
164712	Oxypressin			C46H64N12O12S2	CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N	WTHKESHUHBGMGM-DZCXQCEKSA-N	No	-2.3	1040.421	0
23695979	Sodium iodamide			C12H10I3N2NaO4	CC(=O)NCC1=C(C(=C(C(=C1I)C(=O)[O-])I)NC(=O)C)I.[Na+]	SJOULNBNMIRTRG-UHFFFAOYSA-M	Yes	NA	649.767	0
43091	procaterol hydrochloride			C16H23ClN2O3	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.Cl	AEQDBKHAAWUCMT-CVHDTDHSSA-N	Yes	NA	326.14	0
24814	ANTIMONY TRICHLORIDE	C15235		Cl3Sb	Cl[Sb](Cl)Cl	FAPDDOBMIUGHIN-UHFFFAOYSA-K	No	NA	225.81	0
6015	Multergan			C19H26N2O4S2	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[N+](C)(C)C.COS(=O)(=O)[O-]	BVIDQAVCCRUFGU-UHFFFAOYSA-M	Yes	NA	410.133	0
55885	FLESTOLOL			C15H22FN3O4	CC(C)(CNC(=O)N)NCC(COC(=O)C1=CC=CC=C1F)O	ZPLOQFLCMVIWRY-UHFFFAOYSA-N	No	0.2	327.159	0
1605515	benzyl 4-aminobutanoate			C11H15NO2	C1=CC=C(C=C1)COC(=O)CCCN	XBOKVZLSXVZKLI-UHFFFAOYSA-N	No	1.3	193.11	0
4099	metharbital	D01382	HMDB0014606	C9H14N2O3	CCC1(C(=O)NC(=O)N(C1=O)C)CC	FWJKNZONDWOGMI-UHFFFAOYSA-N	No	1.2	198.1	0
66673677	xanthine monophosphate			C5H7N4O6P	C1=NC2=C(N1)C(=O)NC(=O)N2.OP(=O)(O)O	AWKYSZSJPJUFQS-UHFFFAOYSA-N	Yes	NA	250.01	0
107950	66548-69-4			C13H9F3N4	CC1=NN=C2N1N=C(C=C2)C3=CC(=CC=C3)C(F)(F)F	GUOQUXNJZHGPQF-UHFFFAOYSA-N	No	2.7	278.078	0
160470	Hydrazinecarboxylic acid			CH4N2O2	C(=O)(NN)O	OWIUPIRUAQMTTK-UHFFFAOYSA-N	No	-3.4	76.027	0
71721	Tazolol			C9H16N2O2S	CC(C)NCC(COC1=NC=CS1)O	DREVJBVJBRSSDL-UHFFFAOYSA-N	No	1	216.093	0
26258	Quinterenol			C14H18N2O2	CC(C)NCC(C1=C2C=CC=NC2=C(C=C1)O)O	RSDQHEMTUCMUPQ-UHFFFAOYSA-N	No	1.5	246.137	0
9916	CHLORDIAZEPOXIDE HYDROCHLORIDE	D00693		C16H15Cl2N3O	CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O.Cl	PRNVHVUEIITLRV-UHFFFAOYSA-N	Yes	NA	335.059	0
115210	ZK-93426			C18H20N2O3	CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C	VMDUABMKBUKKPG-UHFFFAOYSA-N	No	4	312.147	0
135398749	Pteroic acid	C07582		C14H12N6O3	C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	JOAQINSXLLMRCV-UHFFFAOYSA-N	No	-0.3	312.097	0
196473	N-(4-Aminobenzoyl)-L-glutamic acid			C12H14N2O5	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N	GADGMZDHLQLZRI-VIFPVBQESA-N	No	0	266.09	0
9872650	ENDOTOXIN SUBSTRATE			C25H40N8O7	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C	XYZOMPCEZFRTOR-OALUTQOASA-N	No	1.3	564.302	0
3001	Percorten			C23H32O4	CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	VPGRYOFKCNULNK-UHFFFAOYSA-N	No	3.1	372.23	0
49849580	Carvedilol Glucuronide			C30H34N2O10	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)OC5C(C(C(C(O5)C(=O)O)O)O)O	PUVQFGCELBOSRN-VKTJNCFWSA-N	No	0.6	582.221	0
135398649	th-folate			C19H21N7O6-2	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	MSTNYGQPCMXVAQ-RYUDHWBXSA-L	No	0.7	443.155	-2
19880244	carboxymethylacridanone			C15H11NO3	C1=CC=C2C(=C1)C(=O)C3=C(C=CC=C3N2)CC(=O)O	CPNFWVPJARHKBN-UHFFFAOYSA-N	No	2.4	253.074	0
84703	14933-08-5			C17H37NO3S	CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]	IZWSFJTYBVKZNK-UHFFFAOYSA-N	No	5	335.249	0
79050	Monomyristin			C17H34O4	CCCCCCCCCCCCCC(=O)OCC(CO)O	DCBSHORRWZKAKO-UHFFFAOYSA-N	No	5.2	302.246	0
68592	Metronidazole Hcl	D05016		C6H10ClN3O3	CC1=NC=C(N1CCO)[N+](=O)[O-].Cl	FPTPAIQTXYFGJC-UHFFFAOYSA-N	Yes	NA	207.041	0
101394904	Coomassie Blue G-250			C46H48N3O7S2+	CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)C5=CC=C(C=C5)NC6=CC=C(C=C6)OC)C	KDLOAAYSKRPMCP-UHFFFAOYSA-O	No	7.8	818.293	1
24773	Nonoxynol-3			C19H32O3	CCCCCCCCCC1=CC=C(C=C1)OCCOCCO	BLXVTZPGEOGTGG-UHFFFAOYSA-N	No	5.6	308.235	0
156394	Reduced ketanserin			C22H24FN3O3	C1CN(CCC1C(C2=CC=C(C=C2)F)O)CCN3C(=O)C4=CC=CC=C4NC3=O	CSAITASUWRGAOT-UHFFFAOYSA-N	No	2.4	397.18	0
12092	4-(Dimethylamino)benzoic acid			C9H11NO2	CN(C)C1=CC=C(C=C1)C(=O)O	YDIYEOMDOWUDTJ-UHFFFAOYSA-N	No	1.8	165.079	0
17687	Dithallium malonate			C3H2O4Tl2	C(C(=O)[O-])C(=O)[O-].[Tl+].[Tl+]	UFVDXEXHBVQKGB-UHFFFAOYSA-L	Yes	NA	511.944	0
536551	15-Acetylvomitoxin		HMDB0033444	C17H22O7	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)COC(=O)C	IDGRYIRJIFKTAN-UHFFFAOYSA-N	No	-0.7	338.137	0
10382483	15-Acetyl Deoxynivalenol			C17H22O7	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)COC(=O)C	IDGRYIRJIFKTAN-HTJQZXIKSA-N	No	-0.7	338.137	0
10564	CADMIUM CARBONATE			CCdO3	C(=O)([O-])[O-].[Cd+2]	GKDXQAKPHKQZSC-UHFFFAOYSA-L	Yes	NA	173.888	0
6917688	Atrimustine			C41H47Cl2NO6	CC12CCC3C(C1CCC2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6	IFJUINDAXYAPTO-UUBSBJJBSA-N	No	9.7	719.278	0
2724259	9004-95-9			C56H114O21	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	NLMKTBGFQGKQEV-UHFFFAOYSA-N	No	4.5	1122.785	0
7699	Benzonatate	D00242	HMDB0015006	C30H53NO11	CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC	MAFMQEKGGFWBAB-UHFFFAOYSA-N	No	2.4	603.362	0
3032557	NITROMIFENE			C27H28N2O4	COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4	MFKMXUFMHOCZHP-RQZHXJHFSA-N	No	6.2	444.205	0
129679391	10-tetrahydrobenzo[a]pyrene			C20H16	C1CC2=CCC3=CC4=CC=CC=C4C5=C3C2=C(C1)C=C5	SYEDWINVKMPETG-UHFFFAOYSA-N	No	5.6	256.125	0
16130867	Neutrophil Peptide-2			C147H217N43O37S6	CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N3)CC5=CC=C(C=C5)O)N)C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)CC)CC6=CC=C(C=C6)O)CCC(=O)N)CCCNC(=N)N)CC(C)C)CC7=CNC8=CC=CC=C87)C)CC9=CC=CC=C9)C(=O)N1)C)C(C)CC)CCCNC(=N)N)C(C)O)CC1=CC=C(C=C1)O)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)C	GRZXCHIIZXMEPJ-HTLKCAKFSA-N	No	-4.5	3369.478	0
91886302	Bauxite			Al2H2O4	O.O=[Al]O[Al]=O	XXHQVTGCFGYKNL-UHFFFAOYSA-N	Yes	NA	119.958	0
92149	Testosterone isobutyrate			C23H34O3	CC(C)C(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	PYHZLMFTKOTWGQ-WAUHAFJUSA-N	No	4.9	358.251	0
104810	BARIUM ION	C13881	HMDB0004142	Ba+2	[Ba+2]	XDFCIPNJCBUZJN-UHFFFAOYSA-N	No	NA	137.905	2
9910685	calcitetrol			C27H44O4	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	WFZKUWGUJVKMHC-QPGHTDHKSA-N	No	3.9	432.324	0
30465	calcium l-aspartate	C13058		C4H5CaNO4	C(C(C(=O)[O-])N)C(=O)[O-].[Ca+2]	OPSXJNAGCGVGOG-DKWTVANSSA-L	Yes	NA	170.984	0
151725	3,4-Dihydroxymandelaldehyde	C05577	HMDB0006242	C8H8O4	C1=CC(=C(C=C1C(C=O)O)O)O	YUGMCLJIWGEKCK-UHFFFAOYSA-N	No	-0.6	168.042	0
440729	3-Methoxy-4-hydroxyphenylglycolaldehyde	C05583	HMDB0004061	C9H10O4	COC1=C(C=CC(=C1)C(C=O)O)O	VISAJVAPYPFKCL-UHFFFAOYSA-N	No	-0.3	182.058	0
23624090	methyl-3H-thymidine			C11H16N2O5	CC1=CN(C(=O)NC1=O)C2(CC(C(O2)CO)O)C	IPDRTIBDOPMMIQ-VAOFZXAKSA-N	No	-0.8	256.106	0
56840781	Edtacal			C10H14CaN2Na2O8+2	C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]	SHWNNYZBHZIQQV-UHFFFAOYSA-L	Yes	NA	376.017	2
97026	3,3'5,5'-Tetrachlorodiphenoquinone			C12H4Cl4O2	C1=C(C(=O)C(=CC1=C2C=C(C(=O)C(=C2)Cl)Cl)Cl)Cl	LVEOTTHDAMKQML-UHFFFAOYSA-N	No	4.6	321.894	0
121938	8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine			C10H11Cl2N	C1CC2=C(CNC1)C(=C(C=C2)Cl)Cl	IADAQXMUWITWNG-UHFFFAOYSA-N	No	2.9	215.027	0
83849	Clioquinol glucuronide			C15H13ClINO7	C1=CC2=C(C(=C(C=C2Cl)I)OC3C(C(C(C(O3)C(=O)O)O)O)O)N=C1	ZXPACOCAPRBPFP-BPJKLTAVSA-N	No	1.6	480.943	0
101742	Acranil			C21H26ClN3O2	CCN(CC)CC(CNC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC)O	UDDPPYHULIXFDV-UHFFFAOYSA-N	No	4.3	387.171	0
14429021	Asn-Gly		HMDB0028731	C6H11N3O4	C(C(C(=O)NCC(=O)O)N)C(=O)N	KLKHFFMNGWULBN-UHFFFAOYSA-N	No	-5.2	189.075	0
16136035	90984-99-9			C119H189N43O36S2	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)C(C)CC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C	RVAPHXSIIJVIEQ-ICYMVEPSSA-N	No	-14	2861.376	0
6426895	p-Chlorodisopyramide			C21H28ClN3O	CC(C)N(CCC(C1=CC=C(C=C1)Cl)(C2=CC=CC=N2)C(=O)N)C(C)C	JFFGSFYJCBZOQH-UHFFFAOYSA-N	No	3.8	373.192	0
83997	Acetaminophen cysteine		HMDB0060559	C11H14N2O3S	CC(=O)NC1=CC=C(C=C1)SCC(C(=O)O)N	ZOZXXYPCOKGXOE-JTQLQIEISA-N	No	-2	254.073	0
147004	26046-90-2	C05689	"HMDB0004113;HMDB0031466"	C4H9NO2Se	C[Se]CC(C(=O)O)N	XDSSPSLGNGIIHP-VKHMYHEASA-N	No	NA	182.98	0
5460470	selanium			H3Se+	[SeH3+]	SPVXKVOXSXTJOY-UHFFFAOYSA-O	No	NA	82.94	1
134825785	Ala-Ile-Glu-Gly-Cys-Thr-Ala-Thr-Ser-Glu-Tyr-Gln-Thr-Phe-Phe-Asn-Pro-Arg			C89H131N23O30S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC(=O)N)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C)N	QGAUTLYQFQAMST-SJNSKLMMSA-N	No	-9.6	2033.915	0
135469282	2,4-diamino-5,6-dihydroxypyrimidine			C4H6N4O2	C1(=C(N=C(NC1=O)N)N)O	ZMWZGZSARWJATP-UHFFFAOYSA-N	No	-1.9	142.049	0
3084093	Polyoxin			C11H13N3O8	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C(C=O)N)O)O)C(=O)O	YEBIHIICWDDQOL-YBHNRIQQSA-N	No	-5	315.07	0
72476	polyoxin d			C17H23N5O14	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C(C(=O)O)NC(=O)C(C(C(COC(=O)N)O)O)N)O)O)C(=O)O	JPFWJDMDPLEUBD-ITJAGOAWSA-N	No	-7.5	521.124	0
76137	1-Methoxyphenazine			C13H10N2O	COC1=CC=CC2=NC3=CC=CC=C3N=C21	ZYDGCYWJDWIJCS-UHFFFAOYSA-N	No	2.6	210.079	0
34677	1,2,3,4-tetrahydronaphthalen-2-amine			C10H13N	C1CC2=CC=CC=C2CC1N	LCGFVWKNXLRFIF-UHFFFAOYSA-N	No	2.1	147.105	0
163036	Triazolo-benzophenone			C19H17Cl2N5O2	CC1=NN=C(N1C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl)CNC(=O)CN	WUMXPIHYXXKRBU-UHFFFAOYSA-N	No	2.3	417.076	0
23673593	Sodium furosemide	D07999		C12H10ClN2NaO5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)[O-])S(=O)(=O)N)Cl.[Na+]	DLFCAVBMDSKMEY-UHFFFAOYSA-M	Yes	NA	351.99	0
18177	DICHLOROACETONITRILE	C19395		C2HCl2N	C(#N)C(Cl)Cl	STZZWJCGRKXEFF-UHFFFAOYSA-N	No	1.3	108.949	0
54707456	6-Deoxy-5-hydroxytetracycline			C22H24N2O8	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	SGKRLCUYIXIAHR-IKQRYNCFSA-N	No	-0.7	444.153	0
91824751	Deladroxate			C54H72O7	CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C.CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6	KVURVYVUZVGWDE-QTTOVZJOSA-N	Yes	NA	832.528	0
172197	Angiotensin II acetate	D11142		C52H75N13O14	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N.CC(=O)O	VBTZKFAHKJXHBA-PIONDTTLSA-N	Yes	NA	1105.556	0
101929	Basic blue 6			C18H15ClN2O	C[N+](=C1C=CC2=NC3=C(C=CC4=CC=CC=C43)OC2=C1)C.[Cl-]	HWYNRVXFYFQSID-UHFFFAOYSA-M	Yes	NA	310.087	0
81506	Meldola blue			C18H15Cl3N2OZn	C[N+](=C1C=CC2=NC3=C(C=CC4=CC=CC=C43)OC2=C1)C.[Cl-].[Cl-].[Cl-].[Zn+2]	YTEJSAFVYHDCSN-UHFFFAOYSA-K	Yes	NA	443.954	0
13765	ethylestrenol	D01414		C20H32O	CCC1(CCC2C1(CCC3C2CCC4=CCCCC34)C)O	AOXRBFRFYPMWLR-XGXHKTLJSA-N	No	5.1	288.245	0
12265	2,5-Dimethyl-1H-pyrrole		HMDB0032973	C6H9N	CC1=CC=C(N1)C	PAPNRQCYSFBWDI-UHFFFAOYSA-N	No	1.5	95.073	0
24412	POTASSIUM PERSULFATE			K2O8S2	[O-]S(=O)(=O)OOS(=O)(=O)[O-].[K+].[K+]	USHAGKDGDHPEEY-UHFFFAOYSA-L	Yes	NA	269.831	0
10219440	74046-07-4			C6H11NO2	C=CC(CCC(=O)O)N	PJDFLNIOAUIZSL-RXMQYKEDSA-N	No	-2.2	129.079	0
6426863	(5R,6S)-Thymidine glycol			C10H16N2O7	CC1(C(N(C(=O)NC1=O)C2CC(C(O2)CO)O)O)O	RKEITGVZZHXKON-LFOMBHIWSA-N	No	-2.4	276.096	0
61677	Etorphine hydrochloride			C25H34ClNO4	CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O.Cl	JNHPUZURWFYYHW-NCEBQUJSSA-N	Yes	NA	447.218	0
6431005	cis-Linoleic acid			C17H30O2	CCCCC=CCC=CCCCCCCCC(=O)O	LEIXEEFBKOMCEQ-AFJQJTPPSA-N	No	6	266.225	0
5283389	N-arachidonylglycine		HMDB0005096	C22H35NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)O	YLEARPUNMCCKMP-DOFZRALJSA-N	No	5.6	361.262	0
18648	2-ETHYLHEPTANOIC ACID		HMDB0030331	C9H18O2	CCCCCC(CC)C(=O)O	DYWSVUBJGFTOQC-UHFFFAOYSA-N	No	3.2	158.131	0
173795	AR-L 57 CL			C14H14ClN3O2	COC1=CC(=C(C=C1)C2=NC3=C(N2)C=CC=N3)OC.Cl	ZAFBRSZVPHJXGB-UHFFFAOYSA-N	Yes	NA	291.077	0
129649898	calcium carbonate lactate			C4H6CaO6	CC(C(=O)[O-])O.C(=O)(O)[O-].[Ca+2]	DRBICZJXOPZHHL-UHFFFAOYSA-L	Yes	NA	189.979	0
17865	10-Chlorophenoxarsine			C12H8AsClO	C1=CC=C2C(=C1)OC3=CC=CC=C3[As]2Cl	RUZFPOBOXIDMSZ-UHFFFAOYSA-N	No	NA	277.948	0
101635	alpha-Propyldopacetamide			C11H15NO3	CCCC(C1=CC(=C(C=C1)O)O)C(=O)N	GDXQWRJYXZXWMT-UHFFFAOYSA-N	No	1.5	209.105	0
129806860	crotonaldehyde dinitrophenylhydrazone			C10H10N4O4	CC=CC=NNC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-]	HHXRWOAPPHTKNP-LFWRRJNUSA-N	No	2.9	250.07	0
16115	CHLOROXURON			C15H15ClN2O2	CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl	IVUXTESCPZUGJC-UHFFFAOYSA-N	No	3.5	290.082	0
11676119	IN-1130			C25H20N6O	CC1=CC=CC(=N1)C2=C(N=C(N2)CC3=CC=CC(=C3)C(=O)N)C4=CC5=NC=CN=C5C=C4	RYKSGWSKILPDDY-UHFFFAOYSA-N	No	2.9	420.17	0
62472	ETHYL HYDROPEROXIDE			C2H6O2	CCOO	ILHIHKRJJMKBEE-UHFFFAOYSA-N	No	0	62.037	0
12348	Amyl acetate		HMDB0039095	C7H14O2	CCCCCOC(=O)C	PGMYKACGEOXYJE-UHFFFAOYSA-N	No	1.9	130.099	0
147073	Kri-1177			C37H45N5O6	CC(C)CC(C(C(=O)OC)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC3=CC=CC=C32)CC(=O)NCCC4=CC=CC=C4	UQUFRFSCUYVXBM-UHFFFAOYSA-N	No	4.5	655.337	0
8194	DODECANAL	C02278	HMDB0033933	C12H24O	CCCCCCCCCCCC=O	HFJRKMMYBMWEAD-UHFFFAOYSA-N	No	4.9	184.183	0
349435	4456-77-3			C9H7NO2	C1C2=CC=CC=C2C(=O)NC1=O	QGNQEODJYRGEJX-UHFFFAOYSA-N	No	0.7	161.048	0
5281330	Poriferasterol	C08836		C29H48O	CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	HCXVJBMSMIARIN-KEJCWXRGSA-N	No	8.6	412.371	0
129663232	5-bromdeoxyuridine			C8H11BrN2O5	C1C(C(OC1N2C=BrC(=O)NC2=O)CO)O	SKQMIVVCTBWMNA-YRZWDFBDSA-N	No	-0.9	293.985	0
3037206	Micronomicin	"C17706;D08219"		C20H41N5O7	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CNC)N)N)N)O	DNYGXMICFMACRA-XHEDQWPISA-N	No	-4.5	463.301	0
327045	Pinafide			C18H17N3O4	C1CCN(C1)CCN2C(=O)C3=CC=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-]	GBOQUHPYCRYKGV-UHFFFAOYSA-N	No	2.5	339.122	0
167760	palmitoyl L-carnitine			C23H46NO4+	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	XOMRRQXKHMYMOC-OAQYLSRUSA-O	No	7.1	400.343	1
13798042	Trimethylammonium iodide			C3H10IN	C[NH+](C)C.[I-]	CURCMGVZNYCRNY-UHFFFAOYSA-N	Yes	NA	186.986	0
5364803	25,26-dihydroxycholecalciferol			C27H44O3	CC(CCCC(C)(CO)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QOWCBCXATJITSI-OIEABDAFSA-N	No	5.1	416.329	0
30694	3-Deoxypentonic acid			C5H10O5	C(C(CO)O)C(C(=O)O)O	RSKGLBJVIAQRMC-UHFFFAOYSA-N	No	-1.8	150.053	0
52508	tripamide		HMDB0042054	C16H20ClN3O3S	C1CC2CC1C3C2CN(C3)NC(=O)C4=CC(=C(C=C4)Cl)S(=O)(=O)N	UHLOVGKIEARANS-HHPMFDKESA-N	No	2.6	369.091	0
5484442	carboxy-methyl			C2H2O2	C=C([O])[O]	ILFIRBGRMCGNOO-UHFFFAOYSA-N	No	0.4	58.005	0
41541	2,3,4-Trichlorobiphenyl	C14357		C12H7Cl3	C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl	IUYHQGMDSZOPDZ-UHFFFAOYSA-N	No	5.9	255.961	0
62466	2-Chloro-N-(hydroxymethyl)acetamide			C3H6ClNO2	C(C(=O)NCO)Cl	TXNSZCSYBXHETP-UHFFFAOYSA-N	No	-0.4	123.009	0
5488919	3,8-Di-O-methylellagic acid			C16H10O8	COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O	KLAGYIBJNXLDTL-UHFFFAOYSA-N	No	1.8	330.038	0
11580745	4,4'-Di-O-methylellagic acid			C16H10O8	COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4O)OC)C(=O)O2)O	UMWZIZVOUZTAPW-UHFFFAOYSA-N	No	1.8	330.038	0
5487305	3-O-Decylellagic acid			C24H26O8	CCCCCCCCCCOC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O	IOLJKBSBRLZDIU-UHFFFAOYSA-N	No	5.9	442.163	0
53777	V 340			C12H16Cl4N2O	CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1Cl)Cl)Cl.[Cl-]	UNCKXMXKRDFTGJ-UHFFFAOYSA-N	Yes	NA	345.999	0
135514788	HOCH2CH=CH-CH2-guanine(Z)			C9H11N5O2	C1=NC2=C(N1CC=CCO)N=C(NC2=O)N	OPKAHOTXQFICOG-UPHRSURJSA-N	No	-1.4	221.091	0
135410214	Buciclovir			C9H13N5O3	C1=NC2=C(N1CCC(CO)O)N=C(NC2=O)N	QOVUZUCXPAZXDZ-RXMQYKEDSA-N	No	-2.1	239.102	0
165490	deamido-NAD			C21H26N6O15P2	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)[O-]	SENPVEZBRZQVST-HISDBWNOSA-N	No	-4.6	664.093	0
54199128	Quinoxaline, 2-[(trimethylsilyl)oxy]-			C11H14N2OSi	C[Si](C)(C)OC1=NC2=CC=CC=C2N=C1	PNYYTTWEMKDTOR-UHFFFAOYSA-N	No	NA	218.088	0
14871319	bis(methyloxy)methanamine			C3H9NO2	COC(N)OC	ZYMLBOINJTXUAK-UHFFFAOYSA-N	No	-0.7	91.063	0
12669677	Dhea acetate			C21H30O3	CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C	NCMZQTLCXHGLOK-JPRZGNOKSA-N	No	3.8	330.219	0
135413528	FLUMEZAPINE	D02659		C17H19FN4S	CC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCN(CC4)C	JBHUBOISLBWHAR-UHFFFAOYSA-N	No	3	330.131	0
2207	2-amino-4-phosphonobutanoic acid			C4H10NO5P	C(CP(=O)(O)O)C(C(=O)O)N	DDOQBQRIEWHWBT-UHFFFAOYSA-N	No	-5.5	183.03	0
4790	phorate	C18690	HMDB0062577	C7H17O2PS3	CCOP(=S)(OCC)SCSCC	BULVZWIRKLYCBC-UHFFFAOYSA-N	No	3.6	260.013	0
173262	Carboline-3-carboxylic acid			C12H8N2O2	C1=CC=C2C(=C1)C3=CC(=NC=C3N2)C(=O)O	ARLVFKCLBYUINL-UHFFFAOYSA-N	No	3	212.059	0
140060	2-Methoxyacetamide			C3H7NO2	COCC(=O)N	MTEZLAATISORQK-UHFFFAOYSA-N	No	-1	89.048	0
56631317	ethoxyphenoxazone			C14H11NO3	CCOC1=CC=C2C(=NC3=CC=CC=C3O2)C1=O	HMUBRQXWOFRBQD-UHFFFAOYSA-N	No	2.4	241.074	0
55917	IMAZODAN HYDROCHLORIDE	D04508		C13H13ClN4O	C1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CN=C3.Cl	BFIMZKOUNDYWCE-UHFFFAOYSA-N	Yes	NA	276.078	0
261591	7H-Pyrrolo[2,3-d]pyrimidine			C6H5N3	C1=CNC2=NC=NC=C21	JJTNLWSCFYERCK-UHFFFAOYSA-N	No	0.7	119.048	0
67235	Indophenol blue			C18H16N2O	CN(C)C1=CC=C(C=C1)N=C2C=CC(=O)C3=CC=CC=C23	VRZJGENLTNRAIG-UHFFFAOYSA-N	No	4	276.126	0
135442942	ACID BLACK 1			C22H14N6Na2O9S2	C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O.[Na+].[Na+]	AOMZHDJXSYHPKS-UHFFFAOYSA-L	Yes	NA	616.006	0
59722415	5-Methylhexahydrophthalic anhydride			C9H12O3	CC1CCC2C(C1)C(=O)OC2=O	FKBMTBAXDISZGN-BOJSHJERSA-N	No	1.4	168.079	0
6917852	Lonazolac calcium			C34H24CaCl2N4O4	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].[Ca+2]	CAQGVXNKMLYRMF-UHFFFAOYSA-L	Yes	NA	662.08	0
9559	Tetrapropylammonium			C12H28N+	CCC[N+](CCC)(CCC)CCC	OSBSFAARYOCBHB-UHFFFAOYSA-N	No	3.9	186.222	1
23046	Fenthion oxon			C10H15O4PS	CC1=C(C=CC(=C1)OP(=O)(OC)OC)SC	ZNRZGJAHNMGWQN-UHFFFAOYSA-N	No	2.4	262.043	0
541384	Sodium tyropanoate	D01884		C15H17I3NNaO3	CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)[O-])I)I.[Na+]	KTVKGXZZBQCBGD-UHFFFAOYSA-M	Yes	NA	662.824	0
5611	Tyropanoic acid			C15H18I3NO3	CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I	YMOXVLQZFAUUKI-UHFFFAOYSA-N	No	4.6	640.842	0
54601520	21664-78-8			C46H60N2O13	CCCN1C(=C(C2=C1C3=C4C(=C(C5=C3C(=O)C(O5)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC2=C4O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O)C(=O)OCC)C	DBMPTADFSVPSAM-QDZQDYRMSA-N	No	7.3	848.41	0
50455	FENOCTIMINE			C27H38N2	CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	JXPCRJDMUSNASY-UHFFFAOYSA-N	No	7.4	390.303	0
50454	FENOCTIMINE SULFATE	D04156		C54H82N4O9S2	CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.O.OS(=O)(=O)O.OS(=O)(=O)O	DZLXKTCZFYOEES-UHFFFAOYSA-N	Yes	NA	994.552	0
70789197	Antepsin		HMDB0014508	C11H44Al8O51S8	C(C1C(C(C(C(O1)OC2(C(C(C(O2)OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])COS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O	FTFYNJYNMCKWAJ-JQOFMKNESA-F	Yes	NA	1463.714	0
9576950	SQ 26992			C13H19N5O9S2	CC(C(C(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C1=CSC(=N1)N)NS(=O)(=O)O	IBLNMEMSULYOOK-VEHQQRBSSA-N	No	-0.5	453.062	0
125669	Esterastin			C28H46N2O6	CCCCCCC1C(OC1=O)CC(CC=CCC=CCCCCC)OC(=O)C(CC(=O)N)NC(=O)C	JKNGELGDDBUFHG-UHFFFAOYSA-N	No	5.9	506.336	0
11289	chlorotrianisene	D00269	HMDB0014414	C23H21ClO3	COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC	BFPSDSIWYFKGBC-UHFFFAOYSA-N	No	6.4	380.118	0
13368156	87395-84-4			C4H9NO2	C(CO)C(=O)CN	NHIYVTWYOQHMTG-UHFFFAOYSA-N	No	-1.7	103.063	0
115152	CCRIS 6820	C10902		C9H9N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)O	UINGPWWYGSJYAY-UHFFFAOYSA-N	No	1.1	207.064	0
97364	686-50-0			C8H16N2O3	CC(C)CC(C(=O)NCC(=O)O)N	LESXFEZIFXFIQR-LURJTMIESA-N	No	-2.3	188.116	0
81721	L-Leucyl-L-alanine			C9H18N2O3	CC(C)CC(C(=O)NC(C)C(=O)O)N	HSQGMTRYSIHDAC-BQBZGAKWSA-N	No	-2.8	202.132	0
445883	L-Isoglutamine			C5H10N2O3	C(CC(=O)O)C(C(=O)N)N	AEFLONBTGZFSGQ-VKHMYHEASA-N	No	-4.3	146.069	0
50909852	L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A			C117H208N2O45P2-6	CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)([O-])[O-])COC2(CC(C(C(O2)C(CO)O)OC3C(C(C(C(O3)C(CO)O)O)O)O)OC4(CC(C(C(O4)C(CO)O)O)O)C(=O)[O-])C(=O)[O-])OCC5C(C(C(C(O5)OP(=O)([O-])[O-])NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	HPDZKCJEWNZSML-YOZKHJKSSA-H	No	20.9	2424.356	-6
9576740	Remiltine			C15H22MnN8O3S8Zn	CCNC(=O)NC(=O)C(=NOC)C#N.C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].[Mn+2].[Zn+2]	UZVNCLCLJHPHIF-NOJKMYKQSA-J	Yes	NA	736.825	0
68606	cefepime			C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	HVFLCNVBZFFHBT-CXAGYDPISA-N	No	-0.1	480.125	0
54242347	SCHEMBL65677			C5H10N6O	CC(=NN(C(=N)N)C(=N)N)C=O	QQWXZMMUJHOVJM-UHFFFAOYSA-N	No	-1.6	170.092	0
121299620	BT-11			C30H24N8O2	C1CN(CCN1C(=O)C2=CC=CC(=N2)C3=NC4=CC=CC=C4N3)C(=O)C5=CC=CC(=N5)C6=NC7=CC=CC=C7N6	MVHWZNBAQIGPOQ-UHFFFAOYSA-N	No	3.4	528.202	0
14533	4-Aminophenylacetic acid			C8H9NO2	C1=CC(=CC=C1CC(=O)O)N	CSEWAUGPAQPMDC-UHFFFAOYSA-N	No	0.9	151.063	0
44459240	Proteolytic Enzyme inhibitor			C45H72N10O16S	CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC(C)C)O)CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COS(=O)(=O)O)O	VVBXXVAFSPEIJQ-CVIPOMFBSA-N	No	0.1	1040.485	0
135421887	8-Aminoguanine			C5H6N6O	C12=C(N=C(N1)N)N=C(NC2=O)N	WYDKPTZGVLTYPG-UHFFFAOYSA-N	No	-1.4	166.06	0
60184	UNII-FSH2P05QJT			C19H32N2O5	CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O	IPVQLZZIHOAWMC-YXMSTPNBSA-N	No	0.9	368.231	0
86805	Salmefamol	C11771		C19H25NO4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)CO)O	VPMWDFRZSIMDKW-UHFFFAOYSA-N	No	2.3	331.178	0
139014	2-(Diethylamino)acetamide			C6H14N2O	CCN(CC)CC(=O)N	PPQDYOBQQWPTIS-UHFFFAOYSA-N	No	-0.1	130.111	0
38072	38609-97-1	D10507		C15H11NO3	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)O	UOMKBIIXHQIERR-UHFFFAOYSA-N	No	2.7	253.074	0
2115	1-Naphthyl phosphate			C10H9O4P	C1=CC=C2C(=C1)C=CC=C2OP(=O)(O)O	YNXICDMQCQPQEW-UHFFFAOYSA-N	No	2	224.024	0
101604703	Compound V			C17H16N4O6S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	WBCQSRGBHBOFRU-XJCJDHHCSA-N	No	0	436.051	0
129660531	fluorescein rhodamine			C20H11O5Rh-	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3[C-]=CC(=C5)O.[Rh]	MOIZSUZQGUHODH-UHFFFAOYSA-N	Yes	NA	433.966	-1
93302	55145-14-7			C16H14N2O4	CC1=C(C(=O)OC2=C1C=CC(=C2)N(C)C)N3C(=O)C=CC3=O	ADEORFBTPGKHRP-UHFFFAOYSA-N	No	1.3	298.095	0
181357	Lycoriside			C38H57NO10	CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C=C3CCN4C3C2C5=CC6=C(C=C5C4)OCO6)O)O)O)O	ALECKIMNHVMLRG-UHFFFAOYSA-N	No	5.7	687.398	0
11966249	kappa-Carrageenan			C24H36O25S2-2	C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)OS(=O)(=O)[O-])OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)OS(=O)(=O)[O-])O)O)O)O	ZNOZWUKQPJXOIG-XSBHQQIPSA-L	No	-8.5	788.099	-2
105085	pyridine-3,4-diol	"C02932;C03927"		C5H5NO2	C1=CNC=C(C1=O)O	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	No	0	111.032	0
522524	ENDRIN ALDEHYDE			C12H8Cl6O	C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O	HCTWZIFNBBCVGM-UHFFFAOYSA-N	No	3	379.868	0
62060	Endrin ketone			C12H8Cl6O	C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl	IZHZFAQWVKBTSL-UHFFFAOYSA-N	No	3.2	379.868	0
3752	Irsogladine	D08087		C9H7Cl2N5	C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl	ATCGGEJZONJOCL-UHFFFAOYSA-N	No	2	255.008	0
5282435	irsogladine maleate	D01658		C13H11Cl2N5O4	C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl.C(=CC(=O)O)C(=O)O	PJLVTVAIERNDEQ-BTJKTKAUSA-N	Yes	NA	371.019	0
72156	Tizolemide			C11H14ClN3O3S2	CN=C1N(C(CS1)(C2=CC(=C(C=C2)Cl)S(=O)(=O)N)O)C	VYBZOPZNLLIEFX-UHFFFAOYSA-N	No	0.6	335.017	0
71221	Amiflamine			C12H20N2	CC1=C(C=CC(=C1)N(C)C)CC(C)N	HFQMYSHATTXRTC-JTQLQIEISA-N	No	2.2	192.163	0
182186	Pilocarpic acid			C11H18N2O3	CCC(C(CC1=CN=CN1C)CO)C(=O)O	WJRPDGADPABWOY-WPRPVWTQSA-N	No	0	226.132	0
83213	Metronidazole benzoate	D08214		C13H13N3O4	CC1=NC=C(N1CCOC(=O)C2=CC=CC=C2)[N+](=O)[O-]	CUUCCLJJOWSASK-UHFFFAOYSA-N	No	2	275.091	0
3853591	CHEBI:35802			C6H7O7-	C(C(=O)O)C(CC(=O)O)(C(=O)[O-])O	KRKNYBCHXYNGOX-UHFFFAOYSA-M	No	-1.1	191.019	-1
92073	trans-4-OH CCNU			C9H16ClN3O3	C1CC(CCC1NC(=O)N(CCCl)N=O)O	BTNKSMIZKSHDNT-UHFFFAOYSA-N	No	1.1	249.088	0
6436673	Ro-07-1902			C9H13N3O4	CC=COCC(CN1C=CN=C1[N+](=O)[O-])O	XVAVDAAXADYTPR-GORDUTHDSA-N	No	0	227.091	0
202236	Sedes			C48H59ClN10O5S	CCOC1=CC=C(C=C1)NC(=O)C.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	LAOROLNDGSJOEB-UHFFFAOYSA-N	Yes	NA	922.408	0
5777	Hexobendine	D04438		C30H44N2O10	CN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCN(C)CCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC	KRQAMFQCSAJCRH-UHFFFAOYSA-N	No	3.9	592.3	0
53627566	iso-pentyl			C5H8	[CH2-]CC(=C)[CH2+]	AEELHPSJKHUGEA-UHFFFAOYSA-N	No	2.5	68.063	0
137902	1-Heptyl radical			C7H15	CCCCCC[CH2]	AQMHNCQZLQUNJI-UHFFFAOYSA-N	No	4.4	99.117	0
6336552	Bismuth, compd. with lead (1:1)			BiPb	[Pb].[Bi]	UDRRLPGVCZOTQW-UHFFFAOYSA-N	Yes	NA	416.957	0
41835	MEDROXALOL	D04888		C20H24N2O5	CC(CCC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)C(=O)N)O	MPQWSYJGFLADEW-UHFFFAOYSA-N	No	2.9	372.169	0
90478307	Arg-Arg-Leu-Ser-Ser-Leu-Arg-Ala			C39H75N17O11	CC(C)CC(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N	DFXBLVYBUIDYHO-VXBMVYAYSA-N	No	-7.8	957.583	0
9910575	Nivacortol	D05194		C28H31FN2O	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NN5C6=CC=C(C=C6)F	ZQLOAGFNRKBEAJ-BDPSOKNUSA-N	No	5.4	430.242	0
15607819	phenylalanyllysine		HMDB0029000	C15H23N3O3	C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C(=O)O)N	FADYJNXDPBKVCA-UHFFFAOYSA-N	No	-2.7	293.174	0
129213	Benzyl edta			C17H22N2O8	C1=CC=C(C=C1)CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	DTRVZAALOQTDSF-UHFFFAOYSA-N	No	-3.9	382.138	0
104757	Aflatoxin Q1	C19585		C17H12O7	COC1=C2C3=C(C(=O)CC3O)C(=O)OC2=C4C5C=COC5OC4=C1	GYNOTJLCULOEIM-XKRJZGAWSA-N	No	0.5	328.058	0
6603759	(+)-Cyclazocine			C18H25NO	CC1C2CC3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O	YQYVFVRQLZMJKJ-UUWFMWQGSA-N	No	2.6	271.194	0
6437872	Norzimeldine			C15H15BrN2	CNCC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2	AZFZKANGXPSDEA-OVCLIPMQSA-N	No	3.4	302.042	0
65087	Quinazoline-2,4-diamine			C8H8N4	C1=CC=C2C(=C1)C(=NC(=N2)N)N	XELRMPRLCPFTBH-UHFFFAOYSA-N	No	1	160.075	0
139356	1-Hydroxytrimazosin			C20H29N5O7	CC(CO)(COC(=O)N1CCN(CC1)C2=NC3=C(C(=C(C=C3C(=N2)N)OC)OC)OC)O	VEBRPYJKGGXNTN-UHFFFAOYSA-N	No	0.1	451.207	0
24847848	Starch, hydrogen phosphate, 2-hydroxypropyl ether			C44H79O35P	CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCCC(O)OC5C(OC(C(C5O)O)OC)CO)O)O)O)OP(=O)(O)OC6C(OC(C(C6O)O)OC)CO	DVROLKBAWTYHHD-UHFFFAOYSA-N	No	-12.2	1198.414	0
9576925	Ro-14-1761			C17H16N8O7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NO)C4=CSC(=N4)N)SC2)C(=O)O	CQASEDVHBMUKRS-KNOIRBCASA-N	No	-1	540.03	0
162302	(+)-Penbutolol			C18H29NO2	CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O	KQXKVJAGOJTNJS-OAHLLOKOSA-N	No	4.2	291.22	0
157672	(+)-Nicotine	C16386		C10H14N2	CN1CCCC1C2=CN=CC=C2	SNICXCGAKADSCV-SNVBAGLBSA-N	No	1.2	162.116	0
97472	4-Hydroxybenzylamine		HMDB0032578	C7H9NO	C1=CC(=CC=C1CN)O	RQJDUEKERVZLLU-UHFFFAOYSA-N	No	0	123.068	0
10496680	Clathrin A			C22H34O2	CC(C)CC=CC(C)C=CC=C(C)CCC1CCCC(=C1)C(=O)O	POOTZJVXDGHNMQ-KFBGXEEASA-N	No	7.1	330.256	0
13356	868-54-2			C6H4N4	C(C#N)C(=C(C#N)C#N)N	BNHGNFYPZNDLAF-UHFFFAOYSA-N	No	-0.1	132.044	0
3034108	AD 143			C35H36F3NO15	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC(=O)CCCCC(=O)O)O)NC(=O)C(F)(F)F)O	WWEOUUXDYBGPLE-UHFFFAOYSA-N	No	2.8	767.204	0
445528	(4S,5S)-1,2-DITHIANE-4,5-DIOL			C4H8O2S2	C1C(C(CSS1)O)O	YPGMOWHXEQDBBV-QWWZWVQMSA-N	No	-0.6	151.997	0
20054871	cimetropium			C21H28NO4+	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)CC5CC5	QVVOZYKELHAIPX-MWGADRMYSA-N	No	2.1	358.202	1
20054870	Cimetropium Bromide			C21H28BrNO4	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)CC5CC5.[Br-]	WDURTRGFUGAJHA-HNHWXVNLSA-M	Yes	NA	437.12	0
119555	1-(2,3-dimethylaziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol			C10H16N4O3	CC1C(N1CC(CN2C=CN=C2[N+](=O)[O-])O)C	VKUQQJFQNDTATQ-UHFFFAOYSA-N	No	0.8	240.122	0
128712	Rsu-1172			C11H18N4O3	CC(C)C1CN1CC(CN2C=CN=C2[N+](=O)[O-])O	IOLDQEUSULQVRY-UHFFFAOYSA-N	No	1.3	254.138	0
14697830	UNII-HA8AZ8O1QV			C21H32N4O2S	CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)NS(=O)(=O)N(CC)CC	WXDTTZQKSMHWCD-ILZDJORESA-N	No	3.1	404.225	0
23577	tert-BUTYL ISOCYANIDE			C5H9N	CC(C)(C)[N+]#[C-]	FAGLEPBREOXSAC-UHFFFAOYSA-N	No	0.9	83.073	0
6438386	calcifediol lactone			C27H40O4	CC(CC1CC(C(=O)O1)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)O)C	IJNDMZIDDKVXHR-DYEHSFNOSA-N	No	5	428.293	0
6453578	Paracetamol cysteine			C11H14N2O3S	CC(=O)NC1=CC=C(C=C1)OC(=O)C(CS)N	VKVHWTMZJQWYBR-JTQLQIEISA-N	No	0.2	254.073	0
171471	Paracetamol mercapturate			C13H16N2O4S	CC(=O)NC1=CC=C(C=C1)OC(=O)C(CS)NC(=O)C	NTEYFNUDSXITGC-LBPRGKRZSA-N	No	0.5	296.083	0
72941555	UNII-91TG4Z9757			C7H12AlN2O4+3	CC(=O)NC(CCC(=O)N)C(=O)O.[Al+3]	VAYMRGDBPHCZCI-NUBCRITNSA-N	Yes	NA	215.061	3
12547	5beta-Pregnanediol		HMDB0005943	C21H36	CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	JWMFYGXQPXQEEM-UHFFFAOYSA-N	No	8.4	288.282	0
65727	Solanidine	C06543	HMDB0003236	C27H43NO	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C	JVKYZPBMZPJNAJ-OQFNDJACSA-N	No	6.1	397.334	0
18745	Tetramethylsuccinonitrile			C8H12N2	CC(C)(C#N)C(C)(C)C#N	ZVQXQPNJHRNGID-UHFFFAOYSA-N	No	1.5	136.1	0
6427014	Epsilon-(gamma-glu)-lys			C11H21N3O5	C(CCNC(=O)CCC(C(=O)O)N)CC(C(=O)O)N	JPKNLFVGUZRHOB-SFYZADRCSA-N	No	-6.3	275.148	0
2769582	2-Fluoro-5-formylbenzonitrile			C8H4FNO	C1=CC(=C(C=C1C=O)C#N)F	MOFRJTLODZILCR-UHFFFAOYSA-N	No	1.2	149.028	0
9920643	6-amino-5[N-methylformylamino]-1-methyluracil		HMDB0059771	C7H10N4O3	CC(=O)NC1=C(N(C(=O)NC1=O)C)N	XWCBQDPCEYHYRB-UHFFFAOYSA-N	No	-1.9	198.075	0
13904416	diphenylphosphinate			C12H10O2P-	C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)[O-]	BEQVQKJCLJBTKZ-UHFFFAOYSA-M	No	0.7	217.042	-1
129718298	N-methyl-iminodiacetato-diaminocyclohexane			C11H19N3O4	CC(=O)OC1(CCCCC1(N)N)OC(=O)C=NC	OIINPHYARKMGEC-UHFFFAOYSA-N	No	-0.6	257.138	0
10296	2-Phenylpropionic acid		HMDB0011743	C9H10O2	CC(C1=CC=CC=C1)C(=O)O	YPGCWEMNNLXISK-UHFFFAOYSA-N	No	1.9	150.068	0
7001	1-BROMONAPHTHALENE			C10H7Br	C1=CC=C2C(=C1)C=CC=C2Br	DLKQHBOKULLWDQ-UHFFFAOYSA-N	No	4.3	205.973	0
164055	Sialyl-Le(a) oligosaccharide			C41H70N2O32	CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)N)O)C(=O)O)O)NC(=O)C)OC5C(C(OC(C5O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)O)O)O	GWBANRIMYAAKQB-UHFFFAOYSA-N	No	-14.9	1102.391	0
61207	TERT-BUTYL FORMATE			C5H10O2	CC(C)(C)OC=O	RUPAXCPQAAOIPB-UHFFFAOYSA-N	No	1.1	102.068	0
5464255	Cefuzonam			C16H15N7O5S4	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O	CXHKZHZLDMQGFF-MVTUETPCSA-N	No	-0.2	513.002	0
129729314	glucose salicylate			C13H16O9	C1=CC=C(C(=C1)C(=O)OC2(C(C(C(C(O2)CO)O)O)O)O)O	RWNUTXBJOCSQEV-TWEVDUBQSA-N	No	-0.9	316.079	0
121909	fMLPL			C27H43N5O6S	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCCCCC(C(=O)O)N)NC(=O)C(CCSC)NC=O	ZKIYNMGMEVRJAH-MLCQCVOFSA-N	No	-1.3	565.293	0
5486808	litorin			C51H68N14O11S	CC(C)C(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)N)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5	OHCNRADJYUSTIV-FPNHNIPFSA-N	No	-0.3	1084.491	0
47348	Aflatoxicol M1			C17H14O7	COC1=C2C3=C(C(CC3)O)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O	NLHNZVNQOLJZSI-QFVXZBARSA-N	No	0.1	330.074	0
23665037	L-Thyroxine sodium salt pentahydrate			C15H20I4NNaO9	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.O.O.O.O.O.[Na+]	JMHCCAYJTTWMCX-QWPJCUCISA-M	Yes	NA	888.721	0
156363	Adimolol hydrochloride hydrate			C25H32ClN3O4	CC(C)(CCN1C2=CC=CC=C2NC1=O)NCC(COC3=CC=CC4=CC=CC=C43)O.O.Cl	ADETVRISJJRVMM-UHFFFAOYSA-N	Yes	NA	473.208	0
11970524	ethylphosphorothioic acid			C2H7O3PS	CCOP(=S)(O)O	OJZGWRZUOHSWMB-UHFFFAOYSA-N	No	0.5	141.985	0
9824	329-30-6			C17H18ClNO3S	CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl	MQUQNUAYKLCRME-UHFFFAOYSA-N	No	3.6	351.07	0
157385	Pirlimycin	D08391		C17H31ClN2O5S	CCC1CCNC(C1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	HBJOXQRURQPDEX-MHXMMLMNSA-N	No	1.7	410.164	0
165241	Wy 41770			C17H12O2	C1=CC=C2C(=C1)C=CC3=CC=CC=C3C2=CC(=O)O	POBFODAHUPCAAG-UHFFFAOYSA-N	No	3.6	248.084	0
129681391	sucrose gluconate			C18H32O18	C(C1C(C(C(O1)(CO)OC2(C(C(C(C(O2)CO)O)O)O)OC(=O)C(C(C(C(CO)O)O)O)O)O)O)O	CATUCELMDFJCFZ-LKIACWTHSA-N	No	-7.2	536.159	0
31395	SILVER LACTATE			C3H6AgO3	CC(C(=O)O)O.[Ag]	OQXSRALAOPBHPM-UHFFFAOYSA-N	Yes	NA	196.937	0
18847	Methopromazine			C18H22N2OS	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC	BRABPYPSZVCCLR-UHFFFAOYSA-N	No	4.9	314.145	0
134825607	Boc-Lys-Pro-Aib-Lys-NHMe			C27H51N7O6	CC(C)(C)OC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(CCCCN)C(=O)NC	ITGLNWLMPZJGLI-UFYCRDLUSA-N	No	-0.1	569.39	0
11789	1,1'-Binaphthalene			C20H14	C1=CC=C2C(=C1)C=CC=C2C3=CC=CC4=CC=CC=C43	ZDZHCHYQNPQSGG-UHFFFAOYSA-N	No	6	254.11	0
6439642	1-(4-Chlorophenylthiomethyl)-N-methylethylamine fumarate			C14H18ClNO4S	CC(CSC1=CC=C(C=C1)Cl)NC.C(=CC(=O)O)C(=O)O	PGHOYMKBEPCNOV-WLHGVMLRSA-N	Yes	NA	331.065	0
9569	Bradykinin, N2-L-lysyl-			C56H85N17O12	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O	FYSKZKQBTVLYEQ-UHFFFAOYSA-N	No	-5.3	1187.656	0
101663408	Glu-Ala-Lys-Ser-Gln-Gly-Gly-Ser-Asn			C33H56N12O16	CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)N	VXYNWNAAWDYKFX-BPSSIEEOSA-N	No	-13.6	876.394	0
13239525	Arg-Gly-Val-Phe-Arg-Arg			C34H59N15O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	MIWUZVAVACDWGM-LENLALOCSA-N	No	-6.8	789.472	0
13141	CALCIUM THIOGLYCOLATE			C4H6CaO4S2	C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2]	CNYFJCCVJNARLE-UHFFFAOYSA-L	Yes	NA	221.933	0
3084035	Ecboline			C28H33N5O5	CC(C)C1(C(=O)N2CC(=O)N3CCCC3C2(O1)O)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C	XLMJRFCCCWFQRE-SJRQCXNHSA-N	No	1	519.248	0
19527	FENETHYLLINE	D07944		C18H23N5O2	CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C	NMCHYWGKBADVMK-UHFFFAOYSA-N	No	1.4	341.185	0
5284631	trospium chloride			C25H30ClNO3	C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O.[Cl-]	RVCSYOQWLPPAOA-DHWZJIOFSA-M	Yes	NA	427.191	0
107979	trospium chloride	D01103		C25H30ClNO3	C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O.[Cl-]	RVCSYOQWLPPAOA-UHFFFAOYSA-M	Yes	NA	427.191	0
18604267	4,9 -estradiene 3-one			C18H24O	CC12CCCC1C3CCC4=CC(=O)CCC4=C3CC2	DBLOJPKZEOYNBN-SQNIBIBYSA-N	No	3.5	256.183	0
122706827	UNII-W5HFL842UQ			C8H13N3O5S	CCS(=O)(=O)CCN1C(=CN=C1CO)[N+](=O)[O-]	FSXKGFCIMLRPBB-UHFFFAOYSA-N	No	-1.6	263.058	0
57392	Palatrigine			C12H13Cl2N5	CC(C)N1C(=N)N=C(C(=N1)C2=C(C(=CC=C2)Cl)Cl)N	XJQJAFGEQVKYNF-UHFFFAOYSA-N	No	2.7	297.055	0
65657	Lodazecar			C22H24BrClN4O4	CC1C(=O)N(C2=C(C(=C(C=C2)NC(=O)NC(C)(CO)CO)Br)C(=N1)C3=CC=CC=C3Cl)C	DEYVHVVHCGGWLZ-LBPRGKRZSA-N	No	1.4	522.067	0
101813550	AMA-1294			C12H13N6Na3O11S2	C1=C(N=C(S1)N)C(=NOCC(=O)[O-])C(=NC(C(COC(=O)N)NS(=O)(=O)O)C(=O)[O-])[O-].[Na+].[Na+].[Na+]	JOZVAZWZDNWDPC-FKRWRMSYSA-K	Yes	NA	549.978	0
28557	18-Crown-6			C12H24O6	C1COCCOCCOCCOCCOCCO1	XEZNGIUYQVAUSS-UHFFFAOYSA-N	No	-0.7	264.157	0
128420	Aminobutylethylisoluminol-biotin			C24H34N6O4S	CCN(CCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)C3=CC4=C(C=C3)C(=O)NNC4=O	RDSBJKHVYBXJAU-ZJOUEHCJSA-N	No	1.5	502.236	0
3935589	Metanil yellow			C18H14N3NaO3S	C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)[O-].[Na+]	NYGZLYXAPMMJTE-UHFFFAOYSA-M	Yes	NA	375.065	0
40521	FLAMPROP-METHYL			C17H15ClFNO3	CC(C(=O)OC)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2	RBNIGDFIUWJJEV-UHFFFAOYSA-N	No	3.2	335.072	0
46891777	383907-10-6			C81H140Na2O17P2	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)O)OC(=O)CCCCCCCC=CCC=CCCCCC.[Na+].[Na+]	ZGSPNIOCEDOHGS-LBOJVHLDSA-L	Yes	NA	1492.936	0
11545682	2,5-dimethylcelecoxib			C18H16F3N3O2S	CC1=CC(=C(C=C1)C)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F	NTFOSUUWGCDXEF-UHFFFAOYSA-N	No	3.8	395.092	0
5283661	22-Dehydrocholesterol			C27H44O	CC(C)CC=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	UPGTYLFCVNHBTN-OFAYOZIESA-N	No	7.9	384.339	0
197758	Pentazocine hydrochloride			C19H28ClNO	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.Cl	OQGYMIIFOSJQSF-UHFFFAOYSA-N	Yes	NA	321.186	0
9066	Tripelennamine hydrochloride	D02091		C16H22ClN3	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2.Cl	FSSICIQKZGUEAE-UHFFFAOYSA-N	Yes	NA	291.15	0
9576410	N-Methyl-N-nitro-N'-nitrosoguanidine			C2H5N5O3	CN(C(=NN=O)N)[N+](=O)[O-]	UKIDUMMXBQMTKO-UHFFFAOYSA-N	No	-0.2	147.039	0
43860	TRICIRIBINE PHOSPHATE	D06221		C13H17N6O7P	CN1C2=NC=NC3=C2C(=CN3C4C(C(C(O4)COP(=O)(O)O)O)O)C(=N1)N	URLYINUFLXOMHP-HTVVRFAVSA-N	No	-3.3	400.09	0
100802	5-Chloro-2'-deoxycytidine			C9H12ClN3O4	C1C(C(OC1N2C=C(C(=NC2=O)N)Cl)CO)O	NGGRGTWYSXYVDK-RRKCRQDMSA-N	No	-0.9	261.052	0
83686	6-O-alpha-D-Glucopyranosyl-D-fructose			C12H22O11	C(C1C(C(C(C(O1)OCC(C(C(C(=O)CO)O)O)O)O)O)O)O	RJPPRBMGVWEZRR-WTZPKTTFSA-N	No	-4.8	342.116	0
24837908	Mafosfamide cyclohexylamine salt			C15H32Cl2N3O5PS2	C1CCC(CC1)N.C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCCl	AJOJXYODECALSX-BCPQDLGFSA-N	Yes	NA	499.09	0
272833	phenethicillin	D08350		C17H20N2O5S	CC(C(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O)OC3=CC=CC=C3	NONJJLVGHLVQQM-JHXYUMNGSA-N	No	2.2	364.109	0
5364673	Trielaidin			C57H104O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	PHYFQTYBJUILEZ-WUOFIQDXSA-N	No	22.4	884.783	0
25074422	UNII-YXF9ED8J34			C69H85FN16O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)F)NC(=O)C8C=CCN8C(=O)C	QGTIKBKZFGCSRS-FZANJEFGSA-N	No	2.2	1364.647	0
17174	1-Acetylimidazole	C02560		C5H6N2O	CC(=O)N1C=CN=C1	VIHYIVKEECZGOU-UHFFFAOYSA-N	No	-0.3	110.048	0
163331	Dehydroepiandrosterone enanthate			C26H40O3	CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C	HHENOUDBWKNPAB-BNCSLUSBSA-N	No	6.3	400.298	0
4496	nimetazepam	D01593		C16H13N3O3	CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3	GWUSZQUVEVMBPI-UHFFFAOYSA-N	No	2.2	295.096	0
66950	Isocytosine			C4H5N3O	C1=CN=C(NC1=O)N	XQCZBXHVTFVIFE-UHFFFAOYSA-N	No	-1	111.043	0
168185	Potassium L-glutamate			C5H7K2NO4	C(CC(=O)[O-])C(C(=O)[O-])N.[K+].[K+]	WDRWZVWLVBXVOI-QTNFYWBSSA-L	Yes	NA	222.965	0
142859	1-(4-Chlorophenyl)imidazole			C9H7ClN2	C1=CC(=CC=C1N2C=CN=C2)Cl	BARLRKAYTDVUIS-UHFFFAOYSA-N	No	2.3	178.03	0
119138	Thiodigalactoside			C12H22O10S	C(C1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	SYKYBMOFPMXDRQ-ZFDCCPEWSA-N	No	-3.4	358.093	0
5461014	myristoleate			C14H25O2-	CCCCC=CCCCCCCCC(=O)[O-]	YWWVWXASSLXJHU-WAYWQWQTSA-M	No	5.7	225.185	-1
65975	Piberaline			C17H19N3O	C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC=CC=N3	TZFUBYYADABEAV-UHFFFAOYSA-N	No	2	281.153	0
53625	DENZIMOL HYDROCHLORIDE			C19H21ClN2O	C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(CN3C=CN=C3)O.Cl	RBDNRYIXZOBPMV-UHFFFAOYSA-N	Yes	NA	328.134	0
10197644	Imidazole hydrochloride			C3H5ClN2	C1=CN=CN1.Cl	JDIIGWSSTNUWGK-UHFFFAOYSA-N	Yes	NA	104.014	0
154100	Dexmethylphenidate hydrochloride	D03721		C14H20ClNO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl	JUMYIBMBTDDLNG-OJERSXHUSA-N	Yes	NA	269.118	0
76956	3417-91-2			C10H14ClNO3	COC(=O)C(CC1=CC=C(C=C1)O)N.Cl	VXYFARNRGZWHTJ-FVGYRXGTSA-N	Yes	NA	231.066	0
6992499	17343-07-6			C13H17N3O5	C1=CC(=CC=C1CC(C(=O)O)NC(=O)CNC(=O)CN)O	INLIXXRWNUKVCF-JTQLQIEISA-N	No	-3.9	295.117	0
128408	Deoxycholyltyrosine			C33H49NO6	CC(CCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)C2CCC3C2(C(CC4C3CCC5C4(CCC(C5)O)C)O)C	NABZNAJLBCRTJM-LGNREMODSA-N	No	5.9	555.356	0
128409	Chenodeoxycholyltyrosine			C33H49NO6	CC(CCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C	GADRVMPNTDRMDU-PFBPSXOCSA-N	No	5.9	555.356	0
135421876	2-Azahypoxanthine			C4H3N5O	C1=NC2=C(N1)C(=O)NN=N2	BTERLCQQBYXVIN-UHFFFAOYSA-N	No	0.2	137.034	0
160666	SAICAR	C04823	HMDB0000797	C13H19N4O12P	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C(=O)O	NAQGHJTUZRHGAC-ZZZDFHIKSA-N	No	-4.3	454.074	0
198621	3,5-Diiodo-3'-isopropyl-thyroacetic acid			C17H16I2O4	CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(=O)O)I)O	KSZBMSJSJFZGRF-UHFFFAOYSA-N	No	5	537.914	0
57533	NAXAGOLIDE			C15H21NO2	CCCN1CCOC2C1CCC3=C2C=C(C=C3)O	JCSREICEMHWFAY-HUUCEWRRSA-N	No	2.4	247.157	0
147030	102135-82-0			C14H22N2O	CC(=O)N1CCCCC1C#CCN2CCCC2	DSPDJPFEBQTXDO-UHFFFAOYSA-N	No	1.2	234.173	0
129628330	monogalactosyl diglyceride			C12H18O12	C(C1C(C(C(C(O1)(C2(C(=O)OC(C(=O)O2)CO)CO)O)O)O)O)O	KBQXKJGFQODGHT-LAOYOORDSA-N	No	-3.5	354.08	0
9548718	Stercobilinogen			C33H48N4O6	CCC1C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	VKGRRZVYCXLHII-OLFWPHQKSA-N	No	4	596.357	0
1089	SELENIC ACID	C05697	HMDB0062761	H2O4Se	O[Se](=O)(=O)O	QYHFIVBSNOWOCQ-UHFFFAOYSA-N	No	NA	145.912	0
173202	Igroseles			C28H33ClN4O7S	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O.C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O	GEGCOFDJWXJACT-UHFFFAOYSA-N	Yes	NA	604.176	0
6917773	lenampicillin hydrochloride	D01696		C21H24ClN3O7S	CC1=C(OC(=O)O1)COC(=O)C2C(SC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)N)(C)C.Cl	FXXSETTYJSGMCR-GLCLSGQWSA-N	Yes	NA	497.102	0
5383587	Rosaramicin	D05757		C31H51NO9	CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)CC=O)C)C)C	IUPCWCLVECYZRV-ZRDIBKRKSA-N	No	2.3	581.356	0
3080894	Clinitest			C7H10CuNa2O15S	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(=O)(O)[O-].[OH-].[O-]S(=O)(=O)[O-].[Na+].[Na+].[Cu+2]	QFKWSRIUZIYLCK-UHFFFAOYSA-J	Yes	NA	474.883	0
115013	Diethyltin			C4H10Sn	CC[Sn]CC	BXVLQFGQYHYURU-UHFFFAOYSA-N	No	NA	177.98	0
6327938	Ethyltin			C2H5Sn	CC[Sn]	CKHUMILJZKSHJU-UHFFFAOYSA-N	No	NA	148.941	0
123857	Distalgesic			C30H39ClN2O4	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.CC(=O)NC1=CC=C(C=C1)O.Cl	OZKVMNTVUAGULY-VGHSCWAPSA-N	Yes	NA	526.26	0
12222	PROPYNAL	C05985	HMDB0006803	C3H2O	C#CC=O	IJNJLGFTSIAHEA-UHFFFAOYSA-N	No	0.2	54.011	0
7859	PROPARGYL ALCOHOL	C05986		C3H4O	C#CCO	TVDSBUOJIPERQY-UHFFFAOYSA-N	No	-0.4	56.026	0
6452588	TFPNO			C21H24F3N3OS	CN1CCN(CC1)CCC[N+]2(C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)[O-]	AVBCKIGBVSFNGT-UHFFFAOYSA-N	No	4.1	423.159	0
159622	Trifluoperazine sulfoxide			C21H24F3N3OS	CN1CCN(CC1)CCCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)C(F)(F)F	UCTLPXYMIYHZST-UHFFFAOYSA-N	No	3.7	423.159	0
173853	7-Hydroxytrifluoperazine			C21H24F3N3OS	CN1CCN(CC1)CCCN2C3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)C(F)(F)F	RVRFVJBAPDPEFU-UHFFFAOYSA-N	No	4.7	423.159	0
94166	11-Ketoprogesterone			C21H28O3	CC(=O)C1CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C	WKAVAGKRWFGIEA-DADBAOPHSA-N	No	2.4	328.204	0
191336	Gallin			C20H14O7	C1=CC=C(C(=C1)C2C3=C(C(=C(C=C3)O)O)OC4=C2C=CC(=C4O)O)C(=O)O	OKISBDHRUPZLOC-UHFFFAOYSA-N	No	3	366.074	0
129673448	palmitoylacetylglycerol			C21H40O5	CCCCCCCCCCCCCCCC(=O)CC(=O)C(C(CO)O)O	HTNNKSQFZPJGCI-UHFFFAOYSA-N	No	5.2	372.288	0
1412	12,20-dihydroxyicosa-5,8,10,14-tetraenoic acid			C20H32O4	C(CCC=CCC(C=CC=CCC=CCCCC(=O)O)O)CCO	NUPDGIJXOAHJRW-UHFFFAOYSA-N	No	3.6	336.23	0
92368	Trimelamol			C9H18N6O3	CN(CO)C1=NC(=NC(=N1)N(C)CO)N(C)CO	MHVFYGIQJNFWGQ-UHFFFAOYSA-N	No	0.4	258.144	0
17804	TriMM			C6H12N6	CNC1=NC(=NC(=N1)NC)NC	LGEXGKUJMFHVSY-UHFFFAOYSA-N	No	0.9	168.112	0
5280707	FURYLFURAMIDE	"C04622;D02528;C19558"		C11H8N2O5	C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N	LYAHJFZLDZDIOH-VURMDHGXSA-N	No	0.1	248.043	0
5280706	trans-Furylfuramide	C04621		C11H8N2O5	C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N	LYAHJFZLDZDIOH-SOFGYWHQSA-N	No	0.1	248.043	0
66463	Fisioquens			C41H54O3	CC12CCCC=C1CCC3C2CCC4(C3CCC4(C#C)O)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	RPGGYYVWJTWVMS-ZPSVQYCPSA-N	Yes	NA	594.407	0
5491858	(+)-naloxone			C19H21NO4	C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	UZHSEJADLWPNLE-PIKADFDJSA-N	No	2.1	327.147	0
71401588	N,N-Didesmethyldoxylamine			C15H18N2O	CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN	TWDYZENQYRFODS-UHFFFAOYSA-N	No	1.5	242.142	0
135338	78868-03-8			C16H20N2O	CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCNC	VCONERXBEFNHJS-UHFFFAOYSA-N	No	2	256.158	0
135860	7-Chloro-1-(2,2,2-trifluoroethyl)-3-hydroxy-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepine-2-one			C17H11ClF4N2O2	C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CC(F)(F)F)O)F	UUODKRKSEPDUBO-UHFFFAOYSA-N	No	2.8	386.045	0
28648	OX 164F			C15H10ClFN2O2	C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)F	FERBACJQVQVCKH-UHFFFAOYSA-N	No	1.9	304.041	0
47509	LIDAMIDINE HYDROCHLORIDE	D02407		C11H17ClN4O	CC1=C(C(=CC=C1)C)NC(=O)NC(=NC)N.Cl	INMBONSHXVMDSX-UHFFFAOYSA-N	Yes	NA	256.109	0
627310	Bromo-LSD			C20H24BrN3O	CCN(CC)C(=O)C1CN(C2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C	VKRAXSZEDRWLAG-UHFFFAOYSA-N	No	4	401.11	0
126515	Bromotrimethylammoniobimane			C13H19BrN3O2+	CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C[N+](C)(C)C	FGIBLIQLKYAGPD-UHFFFAOYSA-N	No	0.9	328.066	1
129649995	sucrose citrate			C18H24O18	C1C(=O)OC2(C(C(OC3(C2(OC(=O)C1(CC(=O)O3)O)O)OC4(C(C(C(O4)CO)O)O)CO)CO)O)O	MIWXDUHHOXDWBL-WIJYMDQQSA-N	No	-5.8	528.096	0
27814	4-Nitrobenzofurazan			C6H3N3O3	C1=CC2=NON=C2C(=C1)[N+](=O)[O-]	ZCVAGTPWBAZXAL-UHFFFAOYSA-N	No	1	165.017	0
5283038	19(R)-hydroxy-PGE2		HMDB0001908	C20H32O6	CC(CCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O)O	WTJYDBMHYPQFNJ-ZUVVJKHESA-N	No	1.3	368.22	0
19853204	N,N-diaminophthalamide			C8H10N4O2	C1=CC=C(C(=C1)C(=O)N)C(=O)N(N)N	NXRWTABLMIUFPW-UHFFFAOYSA-N	No	-2.6	194.08	0
21653	Panstreptin	D02512		C42H88N14O36S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	CZWJCQXZZJHHRH-YCRXJPFRSA-N	Yes	NA	1460.465	0
6475710	mHPH			C38H58O2	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)OC)OC)C)C)C)C)C)C	HFVOIVVMPINLKA-IDRAXAFHSA-N	No	13.2	546.444	0
1720	4-Amino-1,8-naphthalimide			C12H8N2O2	C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)N	SSMIFVHARFVINF-UHFFFAOYSA-N	No	1.3	212.059	0
23675733	LITHIUM URATE			C5H3LiN4O3	[Li+].C12=C(NC(=O)NC1=O)N=C(N2)[O-]	NVDXXUJSTMEQDU-UHFFFAOYSA-M	Yes	NA	174.037	0
3558590	4-azidobenzenesulfonamide			C6H6N4O2S	C1=CC(=CC=C1N=[N+]=[N-])S(=O)(=O)N	UZEFHQIOSJWWSB-UHFFFAOYSA-N	No	1.6	198.021	0
517327	Sodium benzenesulfonate			C6H5NaO3S	C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]	MZSDGDXXBZSFTG-UHFFFAOYSA-M	Yes	NA	179.986	0
72104	Premazepam			C15H15N3O	CC1=C2C(=CN1C)NC(=O)CN=C2C3=CC=CC=C3	CNWSHOJSFGGNLC-UHFFFAOYSA-N	No	1.6	253.122	0
67240553	pyrrolodiazepine			C7H5N3	C1=CC2=NC=CC2=NN=C1	ZDJJKOOESFJHGL-UHFFFAOYSA-N	No	-0.2	131.048	0
6905	HEXABROMOBENZENE			C6Br6	C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br	CAYGQBVSOZLICD-UHFFFAOYSA-N	No	6.1	551.504	0
122281	16-Glucuronide-estriol	C05504	HMDB0006766	C24H32O9	CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	FQYGGFDZJFIDPU-JRSYHJKYSA-N	No	1.1	464.205	0
13057	4-Nitro-1-naphthylamine			C10H8N2O2	C1=CC=C2C(=C1)C(=CC=C2[N+](=O)[O-])N	BVPJPRYNQHAOPQ-UHFFFAOYSA-N	No	2.1	188.059	0
19392022	bromoethanesulfonic acid			C2H5BrO3S	CC(S(=O)(=O)O)Br	GMPYNOTVKNXELU-UHFFFAOYSA-N	No	0.4	187.914	0
44150863	PT-3G			C27H44O9	CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)O)O	DUXHVCKABSGLJH-OPVTUZOVSA-N	No	2.4	512.299	0
8034	5-METHYL-2-HEXANONE		HMDB0031549	C7H14O	CC(C)CCC(=O)C	FFWSICBKRCICMR-UHFFFAOYSA-N	No	1.9	114.104	0
62421	2,8-Dimethylnonan-5-one			C11H22O	CC(C)CCC(=O)CCC(C)C	JQCWLRHNAHIIGW-UHFFFAOYSA-N	No	3.2	170.167	0
5459896	Cykazine	C01418		C8H16N2O7	C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-]	YHLRMABUJXBLCK-LBCXAKKBSA-N	No	-2.6	252.096	0
132883	S-Methylcaptopril			C10H17NO3S	CC(CSC)C(=O)N1CCCC1C(=O)O	QIAJJGXZCRBHQT-SFYZADRCSA-N	No	0.7	231.093	0
87330	17833-43-1			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-JZYAIQKZSA-N	No	-0.8	338.1	0
104853	CCRIS 77			C20H14O2	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2	YDXRLMMGARHIIC-PXNSSMCTSA-N	No	3.9	286.099	0
16134	1985-46-2			C5H10N6	CN(C)C1=NC(=NC(=N1)N)N	IEFWDQQGFDLKFK-UHFFFAOYSA-N	No	0.4	154.097	0
21909	BUTOXAMINE HYDROCHLORIDE	D03198		C15H26ClNO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C.Cl	URPAECSKKQLCII-UHFFFAOYSA-N	Yes	NA	303.16	0
5280459	quercitrin	C01750	HMDB0033751	C21H20O11	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	OXGUCUVFOIWWQJ-HQBVPOQASA-N	No	0.9	448.101	0
7669	N-METHYLBENZYLAMINE			C8H11N	CNCC1=CC=CC=C1	RIWRFSMVIUAEBX-UHFFFAOYSA-N	No	1.5	121.089	0
30219	CANNABICHROMENE	C08998		C21H30O2	CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O	UVOLYTDXHDXWJU-UHFFFAOYSA-N	No	6.9	314.225	0
443980	FLUMETHASONE PIVALATE	D01464	HMDB0014801	C27H36F2O6	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F	JWRMHDSINXPDHB-OJAGFMMFSA-N	No	3.9	494.248	0
23236032	Propanoic acid, 3-(carboxyamino)-2-fluoro-			C4H6FNO4	C(C(C(=O)O)F)NC(=O)O	LOESHNCLSDGVGT-UHFFFAOYSA-N	No	-0.4	151.028	0
89752	2-(4-ethoxyphenyl)ethanol			C10H14O2	CCOC1=CC=C(C=C1)CCO	CNMVSNTVPZWQMI-UHFFFAOYSA-N	No	1.1	166.099	0
53477857	Lex penta		HMDB0006576	C32H55NO25	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(OC(C4O)OC(C(CO)O)C(C(C=O)O)O)CO)O)NC(=O)C)O)O)O	WMYQZGAEYLPOSX-QKPOUJQKSA-N	No	-9.9	853.306	0
31344	Neopentyl glycol			C5H12O2	CC(C)(CO)CO	SLCVBVWXLSEKPL-UHFFFAOYSA-N	No	0	104.084	0
71371	Liotrix	D00361		C30H21I7N2Na2O8	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])N)I)I)O.C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.[Na+].[Na+]	LKYWLLWWYBVUPP-XOCLESOZSA-L	Yes	NA	1471.441	0
16132342	78355-50-7			C147H207N41O34S2	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CCC(=O)O)NC(=O)C8CCCN8C(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(CC9=CC=CC=C9)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)N	PCFGFYKGPMQDBX-FEKONODYSA-N	No	-5.2	3155.52	0
57417137	3,5-dichlorophenyl			C6H3Cl2	C1=[C]C=C(C=C1Cl)Cl	HQRRQNNSJHPVRS-UHFFFAOYSA-N	No	3.5	144.961	0
89855	3,5-dichlorophenyl methyl sulphone			C7H6Cl2O2S	CS(=O)(=O)C1=CC(=CC(=C1)Cl)Cl	QIYHQTUAQZMJGS-UHFFFAOYSA-N	No	2.4	223.947	0
6681	1-AMINO-2,4-DIBROMOANTHRAQUINONE	C19211		C14H7Br2NO2	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N	ZINRVIQBCHAZMM-UHFFFAOYSA-N	No	4.1	380.882	0
129663078	tetraacetylthioglucose			C14H20O9S	CC(=O)C(=S)C(C(=O)C)(C(C(=O)C)(C(C(CO)O)(C(=O)C)O)O)O	UXWPAKBKHWRNJC-ZZVYKPCYSA-N	No	-4.1	364.083	0
5283049	prostaglandin I3			C20H30O5	CCC=CCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O	NCYSTSFUYSFMEO-OBLTVXDOSA-N	No	2.4	350.209	0
121903	Piquindone			C15H22N2O	CCC1=C(NC2=C1C(=O)C3CN(CCC3C2)C)C	PVZMYDPRVUCJKV-CMPLNLGQSA-N	No	2.1	246.173	0
3058849	PIQUINDONE HYDROCHLORIDE			C15H23ClN2O	CCC1=C(NC2=C1C(=O)C3CN(CCC3C2)C)C.Cl	SFILABVANJHLDH-IYJPBCIQSA-N	Yes	NA	282.15	0
70966	Vanillylamine	C16666	HMDB0012309	C8H11NO2	COC1=C(C=CC(=C1)CN)O	WRPWWVNUCXQDQV-UHFFFAOYSA-N	No	-0.2	153.079	0
15809	4-Nitrothiophenol			C6H5NO2S	C1=CC(=CC=C1[N+](=O)[O-])S	AXBVSRMHOPMXBA-UHFFFAOYSA-N	No	2	155.004	0
57468513	heptane water			C7H18O	CCCCCCC.O	DZVVLBSDPBGJEM-UHFFFAOYSA-N	Yes	NA	118.136	0
7622	TRIBUTYLAMINE			C12H27N	CCCCN(CCCC)CCCC	IMFACGCPASFAPR-UHFFFAOYSA-N	No	4	185.214	0
20598633	SCHEMBL3677036			C11H15N5O10P2	C=C(C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)OP(=O)(O)OP(=O)(O)O	VZUNXJYRSFTLEQ-PRKAOEEVSA-N	No	-3.3	439.029	0
7306	96-66-2			C22H30O2S	CC1=CC(=CC(=C1O)C(C)(C)C)SC2=CC(=C(C(=C2)C)O)C(C)(C)C	YFHKLSPMRRWLKI-UHFFFAOYSA-N	No	7.4	358.197	0
89767	Niludipine			C25H34N2O8	CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOCCC)C)C	VZWXXKDFACOXNT-UHFFFAOYSA-N	No	3.9	490.232	0
158927	3-O-Demethylfortimicin A			C16H33N5O6	CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN)O)O)N)N)N	OWTJVZIKRRJXGS-UHFFFAOYSA-N	No	-5	391.243	0
37175	IMAZALIL	"D03997;C18739"	HMDB0031794	C14H14Cl2N2O	C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl	PZBPKYOVPCNPJY-UHFFFAOYSA-N	No	3.8	296.048	0
5460417	phycocyanobilin			C33H38N4O6	CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)N2)CCC(=O)O)C)C	NNMALANKTSRILL-TVAGDDIRSA-N	No	2.5	586.279	0
174516	Pyrimethamine pamoate			C35H29ClN4O6	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	VJVWMYFEZGXNPC-UHFFFAOYSA-N	Yes	NA	636.178	0
15285025	153381-37-4			C10H10FNO3	CC(=O)NC(C1=CC=C(C=C1)F)C(=O)O	HZTADRWBVNKKSJ-UHFFFAOYSA-N	No	0.9	211.064	0
44145122	Ganglioside GD1			C86H150N4Na2O39	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)NC(=O)C)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)C(C=CCCCCCCCCCCCCCCC)O.[Na+].[Na+]	CWLDKTAXQZEVQN-CUEXFKMESA-L	Yes	NA	1908.967	0
5461071	Elaidate			C18H33O2-	CCCCCCCCC=CCCCCCCCC(=O)[O-]	ZQPPMHVWECSIRJ-MDZDMXLPSA-M	No	7.9	281.248	-1
126375	Boc-Val-Leu-Lys-AMC			C32H49N5O7	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C	KVLPXRKIIFWZLM-DPZBCOQUSA-N	No	3.7	615.363	0
66383	Cetiedil citrate	D03450		C26H39NO9S	C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	XMGJGSKRRWXOIF-UHFFFAOYSA-N	Yes	NA	541.235	0
3857574	benzenesulfinate			C6H5O2S-	C1=CC=C(C=C1)S(=O)[O-]	JEHKKBHWRAXMCH-UHFFFAOYSA-M	No	0.1	141.001	-1
77126	PHCA			C10H15NO2	CCCCCCOC(=O)C(=C)C#N	XDZLHTBOHLGGCJ-UHFFFAOYSA-N	No	3	181.11	0
7921	gamma-Valerolactone		HMDB0033840	C5H8O2	CC1CCC(=O)O1	GAEKPEKOJKCEMS-UHFFFAOYSA-N	No	0.6	100.052	0
70297	3-Chloroperoxybenzoic acid			C7H5ClO3	C1=CC(=CC(=C1)Cl)C(=O)OO	NHQDETIJWKXCTC-UHFFFAOYSA-N	No	2.4	171.993	0
73755162	EP-157			C29H33NO3	C1CC2C=CC1C(C2C=NOC(C3=CC=CC=C3)C4=CC=CC=C4)CC=CCCCC(=O)O	NBBRUBRIVJNCKV-WXGDQWFLSA-N	No	6.4	443.246	0
174749	Tazasubrate			C18H17NO3S2	CCOC1=CC2=C(C=C1)N=C(S2)SC(C)(C3=CC=CC=C3)C(=O)O	FREWOKWARGJVCE-UHFFFAOYSA-N	No	5	359.065	0
2031	adiphenine			C20H25NO2	CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2	JGOAIQNSOGZNBX-UHFFFAOYSA-N	No	4.2	311.189	0
65485	exaprolol			C18H29NO2	CC(C)NCC(COC1=CC=CC=C1C2CCCCC2)O	ABXHHEZNIJUQFM-UHFFFAOYSA-N	No	4.7	291.22	0
80348	Potassium 4-nitrophenyl sulfate			C6H4KNO6S	C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)[O-].[K+]	BITVAZYUWRLLCN-UHFFFAOYSA-M	Yes	NA	256.94	0
3291162	p-Nitrophenyl-beta-D-glucuronide			C12H13NO9	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O	QSUILVWOWLUOEU-UHFFFAOYSA-N	No	-0.2	315.059	0
91810595	UNII-92WGS5433U			C12H21N5O3S2	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)C[N+](C)(C)[O-]	ZJFQCWYKNCWHQC-UHFFFAOYSA-N	No	1	347.109	0
188299	Desaminosulfamethazine			C12H13N3O2S	CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=CC=C2)C	YREOGEATBXGQCH-UHFFFAOYSA-N	No	1	263.073	0
55884	FLESTOLOL SULFATE	D04190		C15H24FN3O8S	CC(C)(CNC(=O)N)NCC(COC(=O)C1=CC=CC=C1F)O.OS(=O)(=O)O	QLCLNERFMKNCBZ-UHFFFAOYSA-N	Yes	NA	425.127	0
644041	Methylammonium			CH6N+	C[NH3+]	BAVYZALUXZFZLV-UHFFFAOYSA-O	No	-0.7	32.05	1
193488	1,1'-((2,7-Di-4-morpholinyl-6-phenyl-4-pteridinyl)imino)bis-2-propanol			C26H35N7O4	CC(CN(CC(C)O)C1=NC(=NC2=C1N=C(C(=N2)N3CCOCC3)C4=CC=CC=C4)N5CCOCC5)O	WGDARKCCMPZDQO-UHFFFAOYSA-N	No	1.6	509.275	0
818386	2-bromo-1-methylpyridinium			C6H7BrN+	C[N+]1=CC=CC=C1Br	ZUHZWFGTRURCNC-UHFFFAOYSA-N	No	2	171.976	1
12233907	52693-56-8			C6H7BrIN	C[N+]1=CC=CC=C1Br.[I-]	DVAZKUDTZUIOQK-UHFFFAOYSA-M	Yes	NA	298.881	0
73848	9-Anthracenemethanol			C15H12O	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CO	JCJNNHDZTLRSGN-UHFFFAOYSA-N	No	3.8	208.089	0
3083139	Taurizine			C6H18N2O10SZn	C(CS(=O)(=O)O)N.C(C(C(=O)[O-])N)C(=O)[O-].O.O.O.[Zn+2]	CTDSRNOXXLJCFS-UHFFFAOYSA-L	Yes	NA	373.997	0
53932917	guanidinobutyrate			C5H11N3O2	CCCC(=O)ON=C(N)N	ISITYXROVDKAMR-UHFFFAOYSA-N	No	-0.2	145.085	0
161131	Euphococcinine			C9H15NO	CC12CCCC(N1)CC(=O)C2	BWXDELRNNYLLKB-APPZFPTMSA-N	No	0.4	153.115	0
136102860	dimethyltriazenoimidazole			C5H9N5	CN(C)N=NC1=NC=CN1	YTGQYWOVCFEUQK-UHFFFAOYSA-N	No	1.1	139.086	0
136168449	SCHEMBL8651			C6H10N6O	CN(C)N=NC1=CN=C(N1)C(=O)N	IQBBLPBSHOILKP-UHFFFAOYSA-N	No	0.3	182.092	0
11207	METHANESULFONYL FLUORIDE			CH3FO2S	CS(=O)(=O)F	KNWQLFOXPQZGPX-UHFFFAOYSA-N	No	0.1	97.984	0
5059686	Diaziridine			CH4N2	C1NN1	DIXBSCZRIZDQGC-UHFFFAOYSA-N	No	-0.6	44.037	0
3035649	Asa-bmpa			C22H32N4O14	C1=CC(=C(C=C1N=[N+]=[N-])O)C(=O)NC(COC(C(CO)O)C(C(C=O)O)O)COC(C(CO)O)C(C(C=O)O)O	ZNSLKNGOEAEOFJ-SIMNHQMTSA-N	No	-3.8	576.192	0
66587878	N-allylnorcodeine			C20H23NO3	COC1=C2C3=C(CC4C5C3(CCN4CC=C)C(O2)C(C=C5)O)C=C1	XAOWELGMJQTJQR-DFOADRLYSA-N	No	2.2	325.168	0
56928171	Ansamitocinoside P-3	C20139		C37H51ClN2O14	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C5C(C(C(C(O5)CO)O)O)O)C)OC)(NC(=O)O2)O	ULDWTSQHEYEWRZ-CBEYZXOKSA-N	No	1	782.303	0
133371	Ciladopa			C21H26N2O4	COC1=C(C=C(C=C1)C(CN2CCN(CC2)C3=CC=CC=CC3=O)O)OC	SGEKLKJQLHJVDK-LJQANCHMSA-N	No	2.5	370.189	0
137177176	ethanol and folate			C21H23N7O6	CCOC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	MRPSQXGBPTZNAY-AWEZNQCLSA-N	No	-0.4	469.171	0
11643	CHLOROFLUOROMETHANE	C19362		CH2ClF	C(F)Cl	XWCDCDSDNJVCLO-UHFFFAOYSA-N	No	1.3	67.983	0
75720	Formyl chloride			CHClO	C(=O)Cl	GFAUNYMRSKVDJL-UHFFFAOYSA-N	No	0.8	63.972	0
165634	Formyl bromide			CHBrO	C(=O)Br	AIFARXRIYKCEEV-UHFFFAOYSA-N	No	0.8	107.921	0
5702129	Triprolidine hydrochloride			C19H23ClN2	CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.Cl	WYUYEJNGHIOFOC-NWBUNABESA-N	Yes	NA	314.155	0
57346786	GLUCOSE GLUTAMATE			C11H19NO9	C(CC(=O)O)C(C(=O)OCC(C(C(C(C=O)O)O)O)O)N	NQJPQZNYMMPJQU-ZSAGQLGGSA-N	No	-6.2	309.106	0
162601	Tempocholine			C13H28N2O2+	CC1(CC(CC(N1[O])(C)C)[N+](C)(C)CCO)C	OEEBLQXRNFLSEO-UHFFFAOYSA-N	No	0.9	244.215	1
15591841	CHEMBL2115185			C9H11N3O5	C1=CC(OC(C1O)CO)N2C=CN=C2[N+](=O)[O-]	CJRBQXDMCWCHBW-RNJXMRFFSA-N	No	-0.2	241.07	0
6260	THURFYL NICOTINATE			C11H13NO3	C1CC(OC1)COC(=O)C2=CN=CC=C2	RQAITHJHUFFEIV-UHFFFAOYSA-N	No	1.4	207.09	0
129699602	glucuronyl-o-hydroxyhippurate			C15H17NO10	C1=CC=C(C=C1)C(=O)NC(C(=O)C2C(C(C(C(O2)O)O)O)O)C(=O)OO	FBYBCJGVWRXYSP-UHFFFAOYSA-N	No	-1.5	371.085	0
164838	Dihydrocortisol	C05471	HMDB0003259	C21H32O5	CC12CCC(=O)CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	ACSFOIGNUQUIGE-AIPUTVCKSA-N	No	2.1	364.225	0
6432217	Hydroxycarbene			CH2O	[CH]O	UUOIGPDTLYBNGY-UHFFFAOYSA-N	No	-0.5	30.011	0
87503479	hydroxymethylene diphosphonate			CH2O6P2+2	C1(O[P+](=O)O[P+](=O)O1)O	ABMRTBWXXZCULQ-UHFFFAOYSA-N	No	-1	171.933	2
309716	17742-69-7			C7H5Cl2NO3	COC1=C(C=C(C=C1Cl)[N+](=O)[O-])Cl	GJYVJKPFYCKNEC-UHFFFAOYSA-N	No	3.2	220.965	0
169071	2-Chloro-4-methylpentanoic acid			C6H11ClO2	CC(C)CC(C(=O)O)Cl	CBQBIPRPIHIKPW-UHFFFAOYSA-N	No	2.1	150.045	0
193723	UNII-WL3BS7497E			C8H15NO5	CC(C(C(C(C=O)NC(=O)C)O)O)O	CZRYIXLKTDHMMY-YDKYIBAVSA-N	No	-2.4	205.095	0
3082230	2-Fucosamine			C6H13NO4	CC(C(C(C(C=O)N)O)O)O	NTBYIQWZAVDRHA-DPYQTVNSSA-N	No	-2.6	163.084	0
135408972	8-Amino-9-benzylguanine			C12H12N6O	C1=CC=C(C=C1)CN2C3=C(C(=O)NC(=N3)N)N=C2N	DPDYTYOWSIRPMB-UHFFFAOYSA-N	No	0.1	256.107	0
134342	83718-64-3			C14H16ClN3S	C1CN(CCC2=C1N=C(S2)N)CC3=CC=C(C=C3)Cl	QHNGFZZXGOFXPN-UHFFFAOYSA-N	No	3	293.075	0
18704651	glycine sarcosine			C5H12N2O4	CNCC(=O)O.C(C(=O)O)N	YWIHGHOTVHUWJN-UHFFFAOYSA-N	Yes	NA	164.08	0
5284340	CCRIS 5440			C8H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NOC(=N2)N	RMZNNIOKNRDECR-HNQUOIGGSA-N	No	1.3	222.039	0
50312	FIACITABINE	D04180		C9H11FIN3O4	C1=C(C(=NC(=O)N1C2C(C(C(O2)CO)O)F)N)I	GIMSJJHKKXRFGV-BYPJNBLXSA-N	No	-0.7	370.978	0
53913	V 252			C11H16Cl2N2O	CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+](C)C.[Cl-]	XCTYZADKEVEHPX-UHFFFAOYSA-N	Yes	NA	262.064	0
13809	UNII-A3XWK6919F			C24H32FO9P	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)COP(=O)(O)O)C)O)F)C)C	NXLTXRVPGUCAHF-JNQJZLCISA-N	No	1.4	514.177	0
147135	5-(N-Dodecanoyl)aminofluorescein			C32H35NO6	CCCCCCCCCCCC(=O)NC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O	VJNRUQFWKRLMSL-UHFFFAOYSA-N	No	7.8	529.246	0
11292	569-61-9	C19210		C19H18ClN3	C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl	JUQPZRLQQYSMEQ-UHFFFAOYSA-N	Yes	NA	323.119	0
6509829	B 104			C14H20N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCCC2	GXDCIRZXDXQCNF-CSKARUKUSA-N	No	2.6	264.147	0
54681542	Boxazin			C15H16O10	CC(=O)OC1=CC=CC=C1C(=O)O.C(C(C1C(=C(C(=O)O1)O)O)O)O	BIFOVPVXXCRMNY-XHRAKXRYSA-N	Yes	NA	356.074	0
133713	4-Hydroxypenbutolol			C18H29NO3	CC(C)(C)NCC(COC1=C(C=C(C=C1)O)C2CCCC2)O	PYXBIIXXYVBVLU-HNNXBMFYSA-N	No	3.8	307.215	0
13028	1-phenylprop-2-en-1-one			C9H8O	C=CC(=O)C1=CC=CC=C1	KUIZKZHDMPERHR-UHFFFAOYSA-N	No	1.9	132.058	0
100806	91401-12-6			C15H20N2O	CN1CCN(CC1)CC(=C)C(=O)C2=CC=CC=C2	UTSBHQHXGFVJMV-UHFFFAOYSA-N	No	1.9	244.158	0
33344	5-Chloro-2-methyl-4-isothiazolin-3-one			C4H4ClNOS	CN1C(=O)C=C(S1)Cl	DHNRXBZYEKSXIM-UHFFFAOYSA-N	No	0.9	148.97	0
39800	2-Methyl-4-isothiazolin-3-one			C4H5NOS	CN1C(=O)C=CS1	BEGLCMHJXHIJLR-UHFFFAOYSA-N	No	0	115.009	0
15004	Propanidid	D05626		C18H27NO5	CCCOC(=O)CC1=CC(=C(C=C1)OCC(=O)N(CC)CC)OC	KEJXLQUPYHWCNM-UHFFFAOYSA-N	No	2.8	337.189	0
135510645	4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoate			C14H11N6O3-	C1=CC(=CC=C1C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	JOAQINSXLLMRCV-UHFFFAOYSA-M	No	0.3	311.089	-1
23672568	CEFAMANDOLE SODIUM	"C13968;D02191"		C18H17N6NaO5S2	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)[O-].[Na+]	OJMNTWPPFNMOCJ-CFOLLTDRSA-M	Yes	NA	484.06	0
10468	PENTACOSANOIC ACID		HMDB0002361	C25H50O2	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	MWMPEAHGUXCSMY-UHFFFAOYSA-N	No	11.2	382.381	0
4477	niclosamide	D00436	HMDB0015679	C13H8Cl2N2O4	C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O	RJMUSRYZPJIFPJ-UHFFFAOYSA-N	No	4	325.986	0
24290	Palladium(II) chloride			Cl2Pd	Cl[Pd]Cl	PIBWKRNGBLPSSY-UHFFFAOYSA-L	No	NA	175.841	0
122120	25067-34-9			C4H8O	C=C.C=CO	UFRKOOWSQGXVKV-UHFFFAOYSA-N	Yes	NA	72.058	0
43365	Metoxadiazone	C17532		C10H10N2O4	COC1=CC=CC=C1N2C(=O)OC(=N2)OC	LTMQQEMGRMBUSL-UHFFFAOYSA-N	No	1.9	222.064	0
65819	Motapizone			C12H12N4OS	CC1CC(=O)NN=C1C2=CC(=CS2)N3C=CN=C3	NPFVRBCDMFKOPY-UHFFFAOYSA-N	No	1.3	260.073	0
301101	LEUCOGENENOL			C18H25NO8	CC1CC(=O)C2(C(C1)(CO)O)N=CC(=C(O2)C3(CC(=O)CC(C3O)C)O)O	RIYYKCVJWUOAQK-UHFFFAOYSA-N	No	-2.6	383.158	0
146719	22951-96-8			C7H9NO2S	C1=CSC(=C1)CC(C(=O)O)N	WTOFYLAWDLQMBZ-LURJTMIESA-N	No	-1.7	171.035	0
71487	Copovithane			C14H23N3O5	CNC(=O)OCC(=C)COC(=O)NC.C=CN1CCCC1=O	KLHOCOQBFKYOMR-UHFFFAOYSA-N	Yes	NA	313.164	0
5358907	Nomifensine maleate	D05200		C20H22N2O4	CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O	GEOCVSMCLVIOEV-BTJKTKAUSA-N	Yes	NA	354.158	0
163769	107241-37-2			C20H39N3O4Pt	CCCCCCCCCCN(CC(=O)[O-])CC(=O)[O-].C1CCC(C(C1)N)N.[Pt+2]	AXMZYAUZJCDBAF-UHFFFAOYSA-L	Yes	NA	580.259	0
162040	Ethylmalonate platinum			C5H12N2O4Pt	CCC(C(=O)[O-])C(=O)[O-].N.N.[Pt+2]	YQQKZGUGNVLBEW-UHFFFAOYSA-L	Yes	NA	359.044	0
236	DL-Asparagine	C16438		C4H8N2O3	C(C(C(=O)O)N)C(=O)N	DCXYFEDJOCDNAF-UHFFFAOYSA-N	No	-3.4	132.053	0
78694	2,3,5,6-tetrachloropyridin-4-ol			C5HCl4NO	C1(=C(NC(=C(C1=O)Cl)Cl)Cl)Cl	RURNAQBVEXFRFC-UHFFFAOYSA-N	No	3.5	232.878	0
13891	2-Chloro-1,4-naphthoquinone	C03753		C10H5ClO2	C1=CC=C2C(=C1)C(=O)C=C(C2=O)Cl	CCTJHVLTAJTPBV-UHFFFAOYSA-N	No	2.3	191.998	0
5377104	1258-63-5			C30H43ClO2	CC(C)CCCC(C)CCCC(C)CCCC(=CCC1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C	BFMNXKXZDPXHIG-LYBHJNIJSA-N	No	11.4	470.295	0
62707	Styromal			C12H10O3	C=CC1=CC=CC=C1.C1=CC(=O)OC1=O	WOLATMHLPFJRGC-UHFFFAOYSA-N	Yes	NA	202.063	0
99049	alpha-Ergocryptine			C32H41N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	YDOTUXAWKBPQJW-UHFFFAOYSA-N	No	2.7	575.311	0
92131860	UNII-L7FYM9GI97			C35H49NO10	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC7C(C(C(C(O7)C(=O)O)O)O)O)O4)CC8CC8)OC)O	CZULHKGIAJASAA-WWIHBJMFSA-N	No	1.1	643.336	0
5364932	Thiofanocarb			C9H18N2O2S	CC(C)(C)C(=NOC(=O)NC)CSC	FZSVSABTBYGOQH-XFFZJAGNSA-N	No	2.2	218.109	0
3033885	Oxaprozin-1-glucuronide			C24H23NO9	C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=C4	ZONKPOICDFFRNF-MJRVOHGCSA-N	No	1.9	469.137	0
1143	D-(+)-Trehalose Anhydrous			C12H22O11	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	HDTRYLNUVZCQOY-UHFFFAOYSA-N	No	-4.2	342.116	0
636398	Hydrocortisone buteprate	"C13358;D01886"		C28H40O7	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)COC(=O)CC	FOGXJPFPZOHSQS-AYVLZSQQSA-N	No	4.2	488.277	0
125758	4-Hydroxy Levamisole			C11H12N2OS	C1CSC2=NC(CN21)C3=CC=C(C=C3)O	QBEDXUHDXKEDES-SNVBAGLBSA-N	No	1.5	220.067	0
104812	orthosilicate			O4Si-4	[O-][Si]([O-])([O-])[O-]	BPQQTUXANYXVAA-UHFFFAOYSA-N	No	NA	91.957	-4
14213	AMMONIUM OXALATE			C2H8N2O4	C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+]	VBIXEXWLHSRNKB-UHFFFAOYSA-N	Yes	NA	124.048	0
23663405	Antineoplaston AS2-5			C13H15N2NaO4	C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)[O-].[Na+]	JABIYIZXMBIFLT-PPHPATTJSA-M	Yes	NA	286.093	0
2723626	Digitoxose	C21045		C6H12O4	CC1C(C(CC(O1)O)O)O	FDWRIIDFYSUTDP-WGDKFINWSA-N	No	-1.1	148.074	0
220531	588-36-3			C6H9N3OS	CSC1=NC=C(C(=N1)N)CO	XLVOWGDFXAVSFE-UHFFFAOYSA-N	No	0.4	171.047	0
6857983	carlliiionaln			C12H14N6O10S2	C1=C(N=C(S1)N)C(=NOCC(=O)O)C(=O)NC2C(N(C2=O)S(=O)(=O)O)COC(=O)N	UIMOJFJSJSIGLV-PDWQJGMQSA-N	No	-1.4	466.021	0
128233	Org 6363			C14H17N	CNC1C2CC=CC1CC3=CC=CC=C23	ZQQHBIZNKVQDBS-BNOWGMLFSA-N	No	2.6	199.136	0
25513	Pentetate calcium trisodium	D05419		C14H18CaN3Na3O10	C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Ca+2]	AYFCVLSUPGCQKD-UHFFFAOYSA-I	Yes	NA	497.031	0
88133	RV11			C44H79NO19S	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.CCC(=O)O.C(C(C(=O)O)S)C(=O)O	BKKRRHRHFZPQSJ-INORWZNNSA-N	Yes	NA	957.497	0
68775	Sultosilic acid	D08550		C13H12O7S2	CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)O)S(=O)(=O)O	SVXZTCUBEFUKRQ-UHFFFAOYSA-N	No	2.3	344.002	0
14675	1229-29-4			C19H22ClNO	CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl	MHNSPTUQQIYJOT-UHFFFAOYSA-N	Yes	NA	315.139	0
12313859	51095-86-4			C10H14N2O	C[N+]1(CCCC1C2=CN=CC=C2)[O-]	RWFBQHICRCUQJJ-JQWIXIFHSA-N	No	0.7	178.111	0
10888489	UNII-PDW66UMA66			C10H14N2O	C[N+]1(CCCC1C2=CN=CC=C2)[O-]	RWFBQHICRCUQJJ-CMPLNLGQSA-N	No	0.7	178.111	0
102738	Dioxynicotine			C10H14N2O2	C[N+]1(CCCC1C2=C[N+](=CC=C2)[O-])[O-]	GSXMRZNVDIMTTQ-UHFFFAOYSA-N	No	-0.3	194.106	0
408	rac Cotinine		HMDB0001046	C10H12N2O	CN1C(CCC1=O)C2=CN=CC=C2	UIKROCXWUNQSPJ-UHFFFAOYSA-N	No	-0.3	176.095	0
15278	1563-38-8			C10H12O2	CC1(CC2=C(O1)C(=CC=C2)O)C	WJGPNUBJBMCRQH-UHFFFAOYSA-N	No	2.1	164.084	0
445171	methanol ethylene glycol			C3H10O3	CO.C(CO)O	NGPZWOOKVNRELB-UHFFFAOYSA-N	Yes	NA	94.063	0
135126	Estriol 17-sulfate			C18H24O6S	CC12CCC3C(C1CC(C2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)O	HTAOZBHEZQGPLH-ZXXIGWHRSA-N	No	2.1	368.129	0
24087	Selenium disulfide	D05815		S2Se	S=[Se]=S	JNMWHTHYDQTDQZ-UHFFFAOYSA-N	No	NA	143.861	0
533	Hydrogen selenide	C01528		H2Se	[SeH2]	SPVXKVOXSXTJOY-UHFFFAOYSA-N	No	NA	81.932	0
99960	3,4-Diacetyldianhydrogalactitol			C10H14O6	CC(=O)OC(C1CO1)C(C2CO2)OC(=O)C	MMAXAFOTGLVFQZ-UHFFFAOYSA-N	No	-0.5	230.079	0
10130872	2,3-dihydromelatonin			C13H18N2O2	CC(=O)NCCC1CNC2=C1C=C(C=C2)OC	OUAWCMICRONCAO-UHFFFAOYSA-N	No	1.4	234.137	0
100633	Karanjin			C18H12O4	COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4	LKPQNZRGGNOPPU-UHFFFAOYSA-N	No	3.8	292.074	0
21267045	arginine guanidine			C7H19N7O2	C(CC(C(=O)O)N)CN=C(N)N.C(=N)(N)N	GYIQPJWVMMGMBL-UHFFFAOYSA-N	Yes	NA	233.16	0
126305	2,4-bis(2-methoxyethoxy)-1,3,5-triazine			C9H15N3O4	COCCOC1=NC(=NC=N1)OCCOC	PZONYMJPIICCEY-UHFFFAOYSA-N	No	0.3	229.106	0
441328	7-Aminocephalosporanic acid	C07756		C10H12N2O5S	CC(=O)OCC1=C(N2C(C(C2=O)N)SC1)C(=O)O	HSHGZXNAXBPPDL-HZGVNTEJSA-N	No	-4	272.047	0
54749	Losulazine HCl	D04784		C27H23ClF4N4O3S	C1CN(CCN1C(=O)C2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)S(=O)(=O)C5=CC=C(C=C5)F.Cl	MGOGSSZOPFFXLA-UHFFFAOYSA-N	Yes	NA	594.112	0
3054994	Trestatin A			C56H94N2O40	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(C=C3CO)NC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(C(C(C(O8)CO)O)O)O)CO)CO)CO)C)O)O)CO)O)O)NC9C=C(C(C(C9O)O)O)CO	PYVAAPGPTLLDGV-AGKSRYJLSA-N	No	-18.2	1434.538	0
54305015	14-iodophenyl-tetradecanoic acid			C20H31IO2	C1=CC=C(C=C1)C(CCCCCCCCCCCCI)C(=O)O	SGWPEACKURWDIQ-UHFFFAOYSA-N	No	8.5	430.137	0
135062	14-(Iodophenyl)-3-methyltetradecanoic acid			C21H33IO2	CC(CCCCCCCCCCCC1=CC=CC=C1I)CC(=O)O	LNBNTCPDITYKJF-UHFFFAOYSA-N	No	8.5	444.153	0
96893	Mg 148			C12H24N2O2	CCN(CC)C(=O)CCC(=O)N(CC)CC	AKBQMZHYZAGQOK-UHFFFAOYSA-N	No	0.6	228.184	0
6441512	platonin			C38H61Cl2N3S3	CCCCCCCN1C(=CSC1=CC=C(C=CC2=[N+](C(=CS2)C)CCCCCCC)C3=[N+](C(=CS3)C)CCCCCCC)C.[Cl-].[Cl-]	AWFGQOQKQHOGAT-UHFFFAOYSA-L	Yes	NA	725.34	0
9854359	Platonin [JAN]			C38H61I2N3S3	CCCCCCCN1C(=CSC1=CC=C(C=CC2=[N+](C(=CS2)C)CCCCCCC)C3=[N+](C(=CS3)C)CCCCCCC)C.[I-].[I-]	BHSBKKSKODCAAS-UHFFFAOYSA-L	Yes	NA	909.212	0
23663938	CEFTIZOXIME SODIUM	"C08118;D00923"		C13H12N5NaO5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	ADLFUPFRVXCDMO-LIGXYSTNSA-M	Yes	NA	405.018	0
68828	Tibalosine			C21H27NOS	CC(C(C1=CC2=C(C=C1)SCC2)O)NCCCCC3=CC=CC=C3	FJLRGFADCXTJNV-CAWMZFRYSA-N	No	4.3	341.181	0
57347812	Xylose-glucose			C11H22O11	C(C(C(C(C=O)O)O)O)O.C(C(C(C(C(C=O)O)O)O)O)O	AUTALUGDOGWPQH-UBLOVXTBSA-N	Yes	NA	330.116	0
22227641	Xylose-glucose			C11H22O11	C(C(C(C(C=O)O)O)O)O.C(C(C(C(C(C=O)O)O)O)O)O	AUTALUGDOGWPQH-UHFFFAOYSA-N	Yes	NA	330.116	0
100472	Difenpiramide	C17720		C19H16N2O	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)NC3=CC=CC=N3	PWHROYKAGRUWDQ-UHFFFAOYSA-N	No	3.8	288.126	0
156284	Desacetyl-alacepril	C21533		C18H24N2O4S	CC(CS)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)O	GICPPYOSOHKZPY-SNPRPXQTSA-N	No	1.7	364.146	0
122337	H-Glu(OBzl)-OH			C12H15NO4	C1=CC=C(C=C1)COC(=O)CCC(C(=O)O)N	BGGHCRNCRWQABU-JTQLQIEISA-N	No	-1.7	237.1	0
3056513	H 671			C16H25Cl2N	CC(C)CC(C1=CC=C(C=C1)Cl)N2CCCCC2.Cl	HOVNJFUOYWQIRN-UHFFFAOYSA-N	Yes	NA	301.136	0
62670	Barium fluoride			BaF2	[F-].[F-].[Ba+2]	OYLGJCQECKOTOL-UHFFFAOYSA-L	Yes	NA	175.902	0
65405	Dapsone mixture with pyrimethamine			C24H25ClN6O2S	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	DPHWJXXMMQWNKS-UHFFFAOYSA-N	Yes	NA	496.145	0
452501	488-43-7			C6H15NO5	C(C(C(C(C(CO)O)O)O)O)N	SDOFMBGMRVAJNF-SLPGGIOYSA-N	No	-3.4	181.095	0
12211	1-Mononitroglycerin			C3H7NO5	C(C(CO[N+](=O)[O-])O)O	HXWLJBVVXXBZCM-UHFFFAOYSA-N	No	-0.8	137.032	0
44403823	CHEMBL415548			C123H180N26O53S8	CC(C)(CCCCOC1=CC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=NN=NN4CCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)CCC(C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCCN5C(=NN=N5)C(C)(C)CCCCOC6=CC(=CC(=N6)C7=CC=CC=C7)C8=CC=CC=C8)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	DIGMLMRBDDSXMD-MSOXLDFBSA-N	No	-11.7	3125.999	0
19161	Bumadizone	D07264		C19H22N2O3	CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)O	FLWFHHFTIRLFPV-UHFFFAOYSA-N	No	4.9	326.163	0
5037	Ramifenazone			C14H19N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C	XOZLRRYPUKAKMU-UHFFFAOYSA-N	No	1.6	245.153	0
129849743	formylaminophenazone			C13H9N3O2	C1=CC=C2C(=C1)N=C3C=CC(C(=O)C3=N2)NC=O	OCGBULWFUWXQKN-UHFFFAOYSA-N	No	1.3	239.069	0
66660345	imidazodiazepine			C6H4N4	C1=CC2=NC=NC2=NN=C1	BMGXAZCDDYTVFV-UHFFFAOYSA-N	No	-0.4	132.044	0
65489	Milenperone	D02628		C22H23ClFN3O2	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=C(C=C(C=C4)Cl)NC3=O	DBESQBZOXMCXPV-UHFFFAOYSA-N	No	3.7	415.146	0
6365735	OKY 1555			C16H16ClNO2	CC(=CC1=CC=C(C=C1)CC2=CN=CC=C2)C(=O)O.Cl	BTGWEKWSISKKFW-NBYYMMLRSA-N	Yes	NA	289.087	0
24250	1,8-Diaminooctane			C8H20N2	C(CCCCN)CCCN	PWGJDPKCLMLPJW-UHFFFAOYSA-N	No	0.9	144.163	0
17701	Triethyltin bromide			C6H15BrSn	CC[Sn](CC)(CC)Br	KQPIFPBKXYBDGV-UHFFFAOYSA-M	No	NA	285.938	0
10371120	H-Tyr-D-Ala-Gly-Phe-Met-NH2			C28H38N6O6S	CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N	ANZXICRKKYOVMY-SZOBAZRNSA-N	No	-0.1	586.257	0
3034336	Thiobiuret			C2H5N3OS	C(=O)(N)NC(=S)N	YCLDXRHGQVDVJR-UHFFFAOYSA-N	No	-0.7	119.015	0
6327212	DICHLOROSILANE			Cl2Si	[Si](Cl)Cl	BUMGIEFFCMBQDG-UHFFFAOYSA-N	No	NA	97.915	0
44146831	Captopril-cysteine		HMDB0060562	C12H20N2O5S2	CC(CSSCC(C(=O)O)N)C(=O)N1CCCC1C(=O)O	NEEBNBLVYKFVTK-VGMNWLOBSA-N	No	-2.9	336.081	0
129653785	ferric nitriloacetate			C6H3FeN3O6	C(#N)C(=O)O.C(#N)C(=O)O.C(#N)C(=O)O.[Fe]	LIKUWOCTCSFNMY-UHFFFAOYSA-N	Yes	NA	268.937	0
71234	Nicaraven			C15H16N4O2	CC(CNC(=O)C1=CN=CC=C1)NC(=O)C2=CN=CC=C2	KTXBOOWDLPUROC-UHFFFAOYSA-N	No	0.5	284.127	0
119116	AC1Q1ZDL			C17H18N5O9PS	C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3C4C(C(C(O4)COP(=O)(O)O)O)O)[N+](=O)[O-]	RMYYPCIAJWYVHZ-LSCFUAHRSA-N	No	-1	499.056	0
135449342	IAHQ			C21H21N5O6	C1=CC(=CC=C1CNC2=CC3=C(C=C2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O	MXBUWHDMZGKTHK-INIZCTEOSA-N	No	0.4	439.149	0
15788982	FC-75			C8H9F7O	CCCCC1(C(C(OC1(F)F)(F)F)(F)F)F	LOOBZEVHBGGWLM-UHFFFAOYSA-N	No	4.1	254.054	0
71765	Flusoxolol			C22H30FNO4	CC(C)NCC(COC1=CC=C(C=C1)OCCOCCC2=CC=C(C=C2)F)O	CYCXZGUVPDRYLG-FQEVSTJZSA-N	No	3.7	391.216	0
135817	CHEMBL43405			C22H30FNO4	CC(C)NCC(COC1=CC=C(C=C1)OCCOCCC2=CC=C(C=C2)F)O	CYCXZGUVPDRYLG-UHFFFAOYSA-N	No	3.7	391.216	0
129061	4-Hydroxybevantolol			C20H27NO5	CC1=C(C=CC(=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O)O	WHRVLAOOFFVJBE-UHFFFAOYSA-N	No	2.6	361.189	0
36976	CARBUTEROL			C13H21N3O3	CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC(=O)N)O	KEMXXQOFIRIICG-UHFFFAOYSA-N	No	-0.1	267.158	0
72145	Tritoqualine	D07405	HMDB0240249	C26H32N2O8	CCOC1=C(C(=C(C2=C1C(OC2=O)C3C4=C(C5=C(C=C4CCN3C)OCO5)OC)N)OCC)OCC	IRGJVQIJENCTQF-UHFFFAOYSA-N	No	3.7	500.216	0
5281070	Dexchlorpheniramine maleate	"C07783;D00668"		C20H23ClN2O4	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O	DBAKFASWICGISY-DASCVMRKSA-N	Yes	NA	390.135	0
257630	Hydroxydione		HMDB0062609	C21H32O3	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4C(=O)CO)C	USPYDUPOCUYHQL-VEVMSBRDSA-N	No	3.8	332.235	0
5231402	1,2-dihydroquinoline			C9H9N	C1C=CC2=CC=CC=C2N1	IRFSXVIRXMYULF-UHFFFAOYSA-N	No	2.3	131.073	0
6917853	Loprazolam mesylate	D08145		C24H25ClN6O6S	CN1CCN(CC1)C=C2C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5Cl.CS(=O)(=O)O	DDSDPQHQLNAGLJ-YEBWQKSTSA-N	Yes	NA	560.124	0
5362065	CEFIXIME	"C06881;D00258"	HMDB0014809	C16H15N5O7S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	OKBVVJOGVLARMR-QSWIMTSFSA-N	No	-0.7	453.041	0
3082325	1-Oxoestazolam			C16H11ClN4O	C1C2=NNC(=O)N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4	BKXMIHOSZZYXDH-UHFFFAOYSA-N	No	2.9	310.062	0
11666741	4-Hydroxy Estazolam		HMDB0060764	C16H11ClN4O	C1=CC=C(C=C1)C2=NC(C3=NN=CN3C4=C2C=C(C=C4)Cl)O	LJIJJCXFWLORDQ-UHFFFAOYSA-N	No	2.3	310.062	0
6918447	Lergotrile	D04693		C17H18ClN3	CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)CC#N	JKAHWGPTNVUTNB-IXPVHAAZSA-N	No	3.3	299.119	0
20055399	Lergotrile mesylate	D04694		C18H22ClN3O3S	CN1CC(CC2C1CC3=C(NC4=CC=CC2=C34)Cl)CC#N.CS(=O)(=O)O	WXHDJVDIJQDJMK-AYJWUPBJSA-N	Yes	NA	395.107	0
129865139	N-Propionyl procainamide			C16H25N3O2	CCC(=O)N(CCN(CC)CC)C(=O)C1=CC=C(C=C1)N	RUILKFZUTJWXPS-UHFFFAOYSA-N	No	1.7	291.195	0
181671	2-Hydroxyacetanilide sulfate			C8H9NO5S	CC(=O)NC1=CC=CC=C1OS(=O)(=O)O	JCVGTUVGDOWZJE-UHFFFAOYSA-N	No	0.2	231.02	0
2678	cetirizine	"C07778;D07662"	HMDB0005032	C21H25ClN2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	ZKLPARSLTMPFCP-UHFFFAOYSA-N	No	1.7	388.155	0
11124828	1-linoleoyl-GPI			C27H49O12P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	SAHCQBPGXQFTRA-VXWHVBKLSA-N	No	1.8	596.296	0
17386	1-Aminopentadecane			C15H33N	CCCCCCCCCCCCCCCN	JPZYXGPCHFZBHO-UHFFFAOYSA-N	No	6.9	227.261	0
352294	2-acetamido-3-hydroxypropanoic acid			C5H9NO4	CC(=O)NC(CO)C(=O)O	JJIHLJJYMXLCOY-UHFFFAOYSA-N	No	-1.2	147.053	0
9547340	(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxyvitamin D3 / (23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxycholecalciferol			C27H38F6O4	CC(CC(CC(C(F)(F)F)(C(F)(F)F)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	SVMOCCGIPIDIDM-JXGVRYCNSA-N	No	5.4	540.267	0
5283205	(+/-)14,15-EpETrE	C14771	HMDB0004264	C20H32O3	CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O	JBSCUHKPLGKXKH-ILYOTBPNSA-N	No	5.3	320.235	0
16902	D-Palmitylcarnitine			C23H45NO4	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	XOMRRQXKHMYMOC-NRFANRHFSA-N	No	7.7	399.335	0
2733532	1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE		HMDB0011149	C26H56NO6P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	XKBJVQHMEXMFDZ-AREMUKBSSA-N	No	7	509.385	0
24779527	PC(P-18:0/0:0)		HMDB0013122	C26H54NO6P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)O	WBOMIOWRFSPZMC-AYICAFKVSA-N	No	7.2	507.369	0
386320	Meliternatin			C19H14O8	COC1=C2C(=CC3=C1OCO3)OC(=C(C2=O)OC)C4=CC5=C(C=C4)OCO5	FMZYQDFWORSVBZ-UHFFFAOYSA-N	No	3	370.069	0
24778679	1-palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine		HMDB0007965	C38H76NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	UIXXHROAQSBBOV-PSXMRANNSA-N	No	12.4	705.531	0
24778815	GPCho(18:0/18:1)		HMDB0008037	C44H86NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCC	AEAMHDRXCYEOCU-HTDYWKJCSA-N	No	14.7	787.609	0
162126	1-hexadecyl-sn-glycero-3-phosphocholine			C24H52NO6P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	VLBPIWYTPAXCFJ-XMMPIXPASA-N	No	5.9	481.353	0
9546742	PE(18:0/18:1(9Z))		HMDB0008993	C41H80NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	JQKOHRZNEOQNJE-DJEJVYNPSA-N	No	11.5	745.562	0
9547058	1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine		HMDB0005779	C43H78NO7P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	URPXXNCTXCOATD-FXMFQVEGSA-N	No	11.1	751.552	0
24892729	Plastoquinol-1	"C02185;C16693"		C13H18O2	CC1=C(C=C(C(=C1C)O)CC=C(C)C)O	WKFUDLTXRQQGHB-UHFFFAOYSA-N	No	3.3	206.131	0
42607385	SQMG(16:1(9Z)/0:0)			C25H46O11S	CCCCCCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)O	OGARSMGVMPSJRA-FEASXFNBSA-N	No	2.6	554.276	0
44263377	Taurolithocholic acid 3-glucuronide			C32H53NO11S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C	YRKZDONPVFEWNN-HBCPYPPXSA-N	No	3.6	659.334	0
21672	12-Methyltetradecanoic acid	C16665		C15H30O2	CCC(C)CCCCCCCCCCC(=O)O	XKLJLHAPJBUBNL-UHFFFAOYSA-N	No	5.5	242.225	0
12650900	(2R)-2-hydroxy-2-methylbutanenitrile	C18796	HMDB0060309	C5H9NO	CCC(C)(C#N)O	VMEHOTODTPXCKT-RXMQYKEDSA-N	No	0.4	99.068	0
10997367	(3R,7R)-1,3,7-Octanetriol			C8H18O3	CC(CCCC(CCO)O)O	NGACGNKKNNNNHK-HTQZYQBOSA-N	No	0.1	162.126	0
446570	Glutaryl-7-aca	C15666		C15H18N2O8S	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O	IXUSDMGLUJZNFO-BXUZGUMPSA-N	No	-1.7	386.078	0
129885032	1-(beta-d-glucopyranosyloxy)-3-octanone			C14H26O7	CCCCCC(=O)CCOC1C(C(C(C(O1)CO)O)O)O	LXYZKMJJLXYZTE-RKQHYHRCSA-N	No	-0.5	306.168	0
73178	79886-50-3	C04516		C34H28O22	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O	RATQVALKDAUZBW-XPMKZLBQSA-N	No	1.5	788.107	0
16747787	1,26-Hexacosanediol		HMDB0036581	C26H54O2	C(CCCCCCCCCCCCCO)CCCCCCCCCCCCO	IDELJCANVIPGPV-UHFFFAOYSA-N	No	11.1	398.412	0
53481446	10,11-Dihydro-12R-hydroxy-leukotriene E4		HMDB0012501	C23H39NO6S	CCCCCC=CCC(CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)O	FZJOTYMARNGISF-YXSOTRFDSA-N	No	1.1	457.25	0
443489	10-Deacetyl-2-debenzoylbaccatin III	C11899		C22H32O9	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)O)(CO4)OC(=O)C)O)C)O	LHXBWTCSJBQSGI-QOBCYHTASA-N	No	-1.6	440.205	0
5497122	12-hydroxyjasmonic acid	"C21385;C21669"		C12H18O4	C1CC(=O)C(C1CC(=O)O)CC=CCCO	RZGFUGXQKMEMOO-BSANDHCLSA-N	No	0.4	226.121	0
5312554	13Z,16Z-docosadienoic acid	C16533	HMDB0062219	C22H40O2	CCCCCC=CCC=CCCCCCCCCCCCC(=O)O	HVGRZDASOHMCSK-HZJYTTRNSA-N	No	8	336.303	0
54125969	14,16-Nonacosanedione		HMDB0035234	C29H56O2	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	NQZGLLKWZNPQIZ-UHFFFAOYSA-N	No	12.3	436.428	0
1434	15-hydroxyicosa-11,13-dienoic acid			C20H36O3	CCCCCC(C=CC=CCCCCCCCCCC(=O)O)O	ZTRWPEHMGCHTIT-UHFFFAOYSA-N	No	6.4	324.266	0
53477515	15-HETE-T			C22H37NO5S	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCS(=O)(=O)O)O	HTGCVHGWSMJHHD-BPVVGZHASA-N	No	3.7	427.239	0
5280887	15-Keto-PGF2alpha	C05960	HMDB0004240	C20H32O5	CCCCCC(=O)C=CC1C(CC(C1CC=CCCCC(=O)O)O)O	LOLJEILMPWPILA-AMFHKTBMSA-N	No	2.6	352.225	0
53480454	17-Hydroxyandrostane-3-glucuronide		HMDB0010359	C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	GYNWSIBKBBWJJW-JRTXBCKMSA-N	No	2.8	468.272	0
70699343	18:2-Glc-Campesterol			C52H88O7	CCCCCC=CCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(C)C(C)C)C)C)O)O)O	GQUUYRBGRSKWNI-UOAAPKCOSA-N	No	14	824.653	0
56935806	18-fluoro-9Z,12Z-octadecadienoic acid			C18H31FO2	C(CCCC=CCC=CCCCCCF)CCCC(=O)O	XVXSJURWEJNUMY-PQZOIKATSA-N	No	6	298.231	0
123712	18-oxocortisol			C21H28O6	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C=O)O	XUQWWIFROYJHCU-UKSDXMLSSA-N	No	0.2	376.189	0
11280822	18Z-Heptacosen-10-one			C27H52O	CCCCCCCCCC(=O)CCCCCCCC=CCCCCCCCC	VSDSMPLLDJUGIM-PFONDFGASA-N	No	11.5	392.402	0
24779647	1alpha,23R,25S,26-Tetrahydroxyvitamin D3			C27H44O5	CC(CC(CC(C)(CO)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	QDZSTMXTBPCCGE-CSZOQDODSA-N	No	2.9	448.319	0
14756407	Xestoaminol C			C14H31NO	CCCCCCCCCCCC(C(C)N)O	WMUMHAZHWIUBPN-UONOGXRCSA-N	No	4.7	229.241	0
29303	1-Hexacosene		HMDB0040527	C26H52	CCCCCCCCCCCCCCCCCCCCCCCCC=C	OMXANELYEWRDAW-UHFFFAOYSA-N	No	14.4	364.407	0
16759358	CHEBI:77184			C39H70O4	CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	XJABYZRQSHIMPE-ZJLQSMOZSA-N	No	13.6	602.527	0
1380	1-O-Hexadecyl-2-O-methyl-rac-glycerol			C20H42O3	CCCCCCCCCCCCCCCCOCC(CO)OC	XAWCMDFDFNRKGK-UHFFFAOYSA-N	No	7.1	330.313	0
8926	1-Hexadecylamine			C16H35N	CCCCCCCCCCCCCCCCN	FJLUATLTXUNBOT-UHFFFAOYSA-N	No	7.4	241.277	0
6862	1-Naphthylacetic acid	"C13014;D01558"	HMDB0032708	C12H10O2	C1=CC=C2C(=C1)C=CC=C2CC(=O)O	PRPINYUDVPFIRX-UHFFFAOYSA-N	No	2.7	186.068	0
131753056	1-O-p-Coumaroyl-(b-D-glucose 6-O-sulfate)		HMDB0041174	C15H18O11S	C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O)O	OMFHKRCSRGUKRK-ZZXKWVIFSA-N	No	-1.2	406.057	0
53477912	1-Phosphatidyl-myo-inositol		HMDB0006953	C11H19O13P	C(C(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC=O)OC=O	GUBXYMKIJFOYOA-WSRCIYAPSA-N	No	-4.4	390.056	0
134511	N-(o-Carboxybenzoyl)-DL-glutamine			C13H14N2O6	C1=CC=C(C(=C1)C(=O)NC(CCC(=O)N)C(=O)O)C(=O)O	ZIMWCUUEMGFXNW-UHFFFAOYSA-N	No	-0.4	294.085	0
644183	2,2',3',4,4',5,5'-Heptachloro-3-biphenylol	C15213		C12H3Cl7O	C1=C(C(=C(C(=C1Cl)Cl)O)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	JCUBQOKFGUXHFL-UHFFFAOYSA-N	No	7.5	409.797	0
18692	2,2-Bis(bromomethyl)propane-1,3-diol	C19199		C5H10Br2O2	C(C(CO)(CBr)CBr)O	CHUGKEQJSLOLHL-UHFFFAOYSA-N	No	0.5	261.903	0
14227575	2,3,3-tribromoacrylic acid			C3HBr3O2	C(=C(Br)Br)(C(=O)O)Br	UKFXMSBXHCEXIK-UHFFFAOYSA-N	No	2.5	307.751	0
68934	Cifostodine	C02354		C9H12N3O7P	C1=CN(C(=O)N=C1N)C2C3C(C(O2)CO)OP(=O)(O3)O	NMPZCCZXCOMSDQ-XVFCMESISA-N	No	-3.3	305.041	0
70699303	20:0 Campesteryl ester			C48H86O2	CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(C)C(C)C)C)C	XJTGNNSGXLFCNW-WQFSEJNKSA-N	No	18.9	694.663	0
25245133	20-hexacosenal			C26H50O	CCCCCC=CCCCCCCCCCCCCCCCCCCC=O	PSCVTKNOUGTZPE-VOTSOKGWSA-N	No	11.5	378.386	0
70699296	22:3-Glc-cholesterol			C55H92O7	CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O	ASYWENANEAHDCX-CWMYPWPGSA-N	No	15.2	864.684	0
14101622	24-Propylcholestan-3-ol		HMDB0034814	C30H54O	CCCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C	PRYZFHOWQYCASL-UHFFFAOYSA-N	No	10.7	430.417	0
443056	25-Hydroxy-24-epi-brassinolide	C11050		C28H48O7	CC(C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)C(C(C(C)C(C)(C)O)O)O	IGZXDKCXHICLQE-LSYAKQBXSA-N	No	3.4	496.34	0
23427514	6-bromo-5Z,9Z-octacosadienoic acid			C28H51BrO2	CCCCCCCCCCCCCCCCCCC=CCCC(=CCCCC(=O)O)Br	BLOVQWMQQANCQG-PLHFINIGSA-N	No	12.2	498.307	0
79019	2-Amino-3-methyl-1-butanol			C5H13NO	CC(C)C(CO)N	NWYYWIJOWOLJNR-UHFFFAOYSA-N	No	0	103.1	0
21155884	Ciliatocholic acid	C05683		C26H46NO7P	CC(CCC(=O)NCCP(=O)(O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	BGUPNWPPECTFDP-HZAMXZRMSA-N	No	1.5	515.301	0
25457	2-DODECYLBENZENESULFONIC ACID		HMDB0031031	C18H30O3S	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O	WBIQQQGBSDOWNP-UHFFFAOYSA-N	No	6.9	326.192	0
56936053	2-Hydroxy-24-keto-octacosanolide			C28H52O4	C1CCCCCCCCCCC(C(=O)OCCCCC(=O)CCCCCCCCCC1)O	XHLPRIJMQZUNTK-UHFFFAOYSA-N	No	9.9	452.387	0
53481640	3-[(2-hydroxydodecanoyl)oxy]-4-(trimethylazaniumyl)butanoate			C19H37NO5	CCCCCCCCCCC(C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O	PBBJEGGNZPXIGJ-UHFFFAOYSA-N	No	4.8	359.267	0
53481642	2-Hydroxymyristoylcarnitine			C21H41NO5	CCCCCCCCCCCCC(C(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O	WWDZVVWQNWNRDM-UHFFFAOYSA-N	No	5.9	387.298	0
5280836	3-methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone	C05814		C48H72O3	CC1=C(C(=O)C(=CC1=O)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	FLYBTLROCQBHMR-KFSSTAEESA-N	No	15.5	696.548	0
5280834	2-octaprenyl-6-methoxyphenol	C05812		C47H72O2	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC=C1)OC)O)C)C)C)C)C)C)C)C	MARGKPIMNMASKJ-CMAXTTDKSA-N	No	16.5	668.553	0
71587497	UNII-8BP9RH38AA		HMDB0039225	C24H44O7	CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)(CC(=O)O)O	QILIJDWPBISFBO-UHFFFAOYSA-N	No	7.1	444.309	0
53481681	3, 5-Tetradecadiencarnitine			C21H37NO4	CCCCCCCCC=CC=CCC(=O)OC(CCC(=O)[O-])[N+](C)(C)C	HXOGMKPCIDSSKJ-NKBLVAAJSA-N	No	6.1	367.272	0
203948	UNII-4713E1J9XJ			C31H56N2O2+2	CC12CCC3C(C1CC(C2O)[N+]4(CCCCC4)C)CCC5C3(CC(C(C5)O)[N+]6(CCCCC6)C)C	LPXWONMTBVUBHC-OBIZLECESA-N	No	5.4	488.434	2
71448900	3,5-Dihydroxyphenylacetyl-CoA	C12324		C29H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC4=CC(=CC(=C4)O)O)O	MAFTTXQJASXWBB-CECATXLMSA-N	No	-4.8	917.147	0
440676	3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA		HMDB0006896	C48H78N7O20P3S	CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5C4(CCC6C5C(CC7C6(CCC(C7)O)C)O)C	QWTJBRPOHKIMDT-XWFLEUKDSA-N	No	-0.1	1197.424	0
24779614	3a-Hydroxy-5b-pregnane-20-one		HMDB0006759	C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-KCZNCWLVSA-N	No	4.9	318.256	0
16186349	3alpha-androstanediol glucuronide			C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	GYNWSIBKBBWJJW-JMFXFZRYSA-N	No	2.8	468.272	0
443732	3-Buten-1-amine	C12244		C4H9N	C=CCCN	ASVKKRLMJCWVQF-UHFFFAOYSA-N	No	0.4	71.073	0
54738022	3-decaprenyl-4,5-dihydroxybenzoate			C57H85O4-	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC(=C1)C(=O)O)O)[O-])C)C)C)C)C)C)C)C)C)C	HGWUGDIATLOPBN-BHZQGFRMSA-M	No	20	833.645	-1
14138830	3-Hexadecanoyloleanolic acid		HMDB0036967	C46H78O4	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C	WAESUNHGNAUFBW-UHFFFAOYSA-N	No	15.4	694.59	0
3083221	3-hydroxyundecanoic acid		HMDB0061654	C11H22O3	CCCCCCCCC(CC(=O)O)O	FARPMBPKLYEDIL-UHFFFAOYSA-N	No	3.1	202.157	0
9839212	3-Ketosphingosine	C06121		C18H35NO2	CCCCCCCCCCCCCC=CC(=O)C(CO)N	VWTPJNGTEYZXFV-ZWKQNVPVSA-N	No	5.6	297.267	0
5357349	3-Methylbutyraldehyde oxime	C17255		C5H11NO	CC(C)CC=NO	JAUPRNSQRRCCRR-GQCTYLIASA-N	No	1.2	101.084	0
102515016	3-O-beta-D-glucosyl-brassicasterol			C34H56O6	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C	ILUZPRRJJSFYEH-BMBLOSQWSA-N	No	6.4	560.408	0
102600416	3-O-trans-Feruloyleuscaphic acid			C40H56O8	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O)C)C)C2C1(C)O)C)C(=O)O	ZLJNDEAZTHKUBC-BXRQEWOHSA-N	No	7.2	664.398	0
56927762	3-oxo-5,6-dehydrosuberyl-CoA semialdehyde			C29H40N7O19P3S-4	CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC=CCC=O)O	XYGQIZWAZKPGNV-DCJDOUKZSA-J	No	-6.1	915.131	-4
131769876	3-Oxo-docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA		HMDB0060200	C43H66N7O18P3S	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	SLYKKQSPRFJDAF-PNHDASEGSA-N	No	0	1093.34	0
131752728	4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone		HMDB0039805	C13H24O2	CC1CC(=O)CC(C1CCC(C)O)(C)C	QIHMBTNCJUFMCE-UHFFFAOYSA-N	No	2.4	212.178	0
47289	64091-91-4	C16453	HMDB0011603	C10H13N3O2	CN(CCCC(=O)C1=CN=CC=C1)N=O	FLAQQSHRLBFIEZ-UHFFFAOYSA-N	No	0.8	207.101	0
16061259	4,4'-Diapolycopene	C19797		C30H40	CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C)C)C)C	HGWBSMBLLOMJGT-DADBORHESA-N	No	11.8	400.313	0
73825227	4,7-Didehydroneophysalin B		HMDB0039695	C28H28O9	CC12CC3C4(C56C1C(C7C=CC8=CC=CC(=O)C8(C7CCC5(C(=O)O4)O)C)(C(=O)O6)OCC2C(=O)O3)C	KUSIVZBQAMNZCO-UHFFFAOYSA-N	No	1.3	508.173	0
118	4-aminobutanal	"C00555;C02903"	HMDB0001080	C4H9NO	C(CC=O)CN	DZQLQEYLEYWJIB-UHFFFAOYSA-N	No	-0.9	87.068	0
796857	p-Hydroxybenzalacetone	C12088	"HMDB0133749;HMDB0141046"	C10H10O2	CC(=O)C=CC1=CC=C(C=C1)O	OCNIKEFATSKIBE-NSCUHMNNSA-N	No	1.7	162.068	0
440404	5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene	C04606		C16H14O4S2	CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C	RGIIXLVKXLFDLP-UHFFFAOYSA-N	No	3	334.033	0
10833336	5,3'-Dihydroxy-6,7,4',5'-tetramethoxyflavanone			C19H20O8	COC1=CC(=CC(=C1OC)O)C2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O	ABIJRPKPVBZTCW-UHFFFAOYSA-N	No	2.6	376.116	0
5312575	5,9,17-hexacosatrienoic acid			C26H46O2	CCCCCCCCC=CCCCCCCC=CCCC=CCCCC(=O)O	YZGHHOSIGGODQN-OWWJQZNRSA-N	No	9.7	390.35	0
56936190	5,9-Hexacosadiene			C26H50	CCCCCCCCCCCCCCCCC=CCCC=CCCCC	AJJBRVBMTUFOOA-QNBOAHBYSA-N	No	12.4	362.391	0
101967	PREGNANETRIOL	C14680		C21H36O3	CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O	SCPADBBISMMJAW-UHHUKTEYSA-N	No	3.8	336.266	0
443247	5-PP-InsP5	C11526	HMDB0006229	C6H19O27P7	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	UPHPWXPNZIOZJL-UYSNGIAKSA-N	No	-11.4	739.828	0
181700	5-Heptadecylresorcinol		HMDB0038530	C23H40O2	CCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	BBGNINPPDHJETF-UHFFFAOYSA-N	No	10.1	348.303	0
250388	5-Hydroxyisourate	C11821	HMDB0030097	C5H4N4O4	C12=NC(=O)NC1(C(=O)NC(=O)N2)O	LTQYPAVLAYVKTK-UHFFFAOYSA-N	No	-2.3	184.023	0
53481004	5-Taurinomethyl-2-thiouridine		HMDB0011610	C12H19N3O8S2	C1=C(C(=O)NC(=S)N1C2C(C(C(O2)CO)O)O)CNCCS(=O)(=O)O	XMIFBEZRFMTGRL-NHSUTOTLSA-N	No	-5.2	397.061	0
53481411	7 alpha-Hydroxy-3-oxo-4-cholestenoate			C27H42O4	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C	SATGKQGFUDXGAX-KFNQEEOWSA-N	No	5.9	430.308	0
19366904	5(4H)-PYRIMIDINONE			C4H4N2O	C1C(=O)C=NC=N1	BDTRIDKONHOQQN-UHFFFAOYSA-N	No	-0.6	96.032	0
19788374	SCHEMBL64754			CH2O4P+	C(=O)(O)[P+](=O)O	ZPEVMWAATBGQBN-UHFFFAOYSA-P	No	-0.8	108.969	1
435717	HIS-LYS		HMDB0028890	C12H21N5O3	C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)O)N	CZVQSYNVUHAILZ-UHFFFAOYSA-N	No	-3.7	283.164	0
4411	Anabet			C17H27NO4	CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O	VWPOSFSPZNDTMJ-UHFFFAOYSA-N	No	0.7	309.194	0
574378	Neopentyl methylphosphonofluoridate			C6H14FO2P	CC(C)(C)COP(=O)(C)F	ZPQGCTBCVSLWGD-UHFFFAOYSA-N	No	1.7	168.072	0
10047089	PC13			C23H25ClN4O	CC1=NN(C(=O)C=C1CC2=CC=CC=C2)CN3CCN(CC3)C4=CC(=CC=C4)Cl	NIRCAUPPZAUKDX-UHFFFAOYSA-N	No	4.1	408.172	0
3001376	thiamine disulfide			C24H34N8O4S2	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C	GFEGEDUIIYDMOX-YHARCJFQSA-N	No	-0.5	562.214	0
150630	Acetylthiamine			C14H19ClN4O2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOC(=O)C.[Cl-]	MMSHYYQFAKJDON-UHFFFAOYSA-M	Yes	NA	342.092	0
14459	O,O,S-Triethyl thiophosphate			C6H15O3PS	CCOP(=O)(OCC)SCC	YEXTYUIZRKSYHA-UHFFFAOYSA-N	No	1.3	198.048	0
119538	Viroisin			C38H56N8O16S	CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)N1)O)O)CO)C(C)O)C(C)C)CC(CO)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)(=O)C	JDQNYCQBLILOAN-UHFFFAOYSA-N	No	-3.9	912.353	0
156812	Deoxoviroisin			C38H56N8O15S	CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)N1)O)O)CO)C(C)O)C(C)C)CC(CO)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)C	YXPPGQLZLHIPJN-UHFFFAOYSA-N	No	-4	896.359	0
101946744	Viroidin			C38H56N8O15S	CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)N1)O)O)CO)C(C)O)C(C)C)CC(C)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)(=O)C	GGMBQTGHAVBBST-UMJORPRQSA-N	No	-2.9	896.359	0
156810	Deoxoviroidin			C38H56N8O14S	CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)N1)O)O)CO)C(C)O)C(C)C)CC(C)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)C	DRXIYUJGLISREH-UHFFFAOYSA-N	No	-3	880.364	0
71143	Mopidralazine			C14H19N5O	CC1=CC=C(N1NC2=NN=C(C=C2)N3CCOCC3)C	JBVCSNJKVNKDHK-UHFFFAOYSA-N	No	1.9	273.159	0
72160	TIQUIZIUM			C19H24NS2+	C[N+]12CCCCC1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2	ZGSDGGRVFIYKKE-OXQOHEQNSA-N	No	4.7	330.135	1
72159	tiquizium bromide	D01875		C19H24BrNS2	C[N+]12CCCCC1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2.[Br-]	VKBNGRDAHSELMQ-KYSFMIDTSA-M	Yes	NA	409.053	0
11733	1,1,2-TRICHLOROPROPANE			C3H5Cl3	CC(C(Cl)Cl)Cl	GRSQYISVQKPZCW-UHFFFAOYSA-N	No	2.6	145.946	0
172813	Glycyl-glycyl-delta-N-(phosphonoacetyl)ornithine			C11H21N4O8P	C(CC(C(=O)O)NC(=O)CNC(=O)CN)CNC(=O)CP(=O)(O)O	AVSPMOKNUVRQBF-ZETCQYMHSA-N	No	-6.4	368.11	0
8662	Quinuronium			C21H20N4O+2	C[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)[N+](=CC=C4)C	XNGCPUFXJFAGRG-UHFFFAOYSA-O	No	3.3	344.164	2
8661	Pyroplasmin			C23H26N4O9S2	C[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)[N+](=CC=C4)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]	BOMUADPKDXMXIH-UHFFFAOYSA-M	Yes	NA	566.114	0
6328502	Gun Blue			ClCuH2O7SSe	O[Se](=O)=O.[O-]S(=O)(=O)[O-].Cl.[Cu+2]	KIGJWIPKAWAGCE-UHFFFAOYSA-L	Yes	NA	323.767	0
18616	Copper dinitrate			CuN2O6	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Cu+2]	XTVVROIMIGLXTD-UHFFFAOYSA-N	Yes	NA	186.905	0
158756	S-(2-Chloro-1,1,2-trifluoroethyl)glutathione			C12H17ClF3N3O6S	C(CC(=O)NC(CSC(C(F)Cl)(F)F)C(=O)NCC(=O)O)C(C(=O)O)N	LVXLCZPTUBQNHH-KNNPZSQVSA-N	No	-2.3	423.048	0
107692	CCRIS 1576			C5H7ClF3NO2S	C(C(C(=O)O)N)SC(C(F)Cl)(F)F	GOAYAMWHRINITL-PTLFGRINSA-N	No	-0.8	236.984	0
6179	Mebanazine			C8H12N2	CC(C1=CC=CC=C1)NN	HHRZAEJMHSGZNP-UHFFFAOYSA-N	No	0.9	136.1	0
23119	2-Hydroxy-7-nitrofluorene			C13H9NO3	C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)O	VFTOHJFKIJLYKN-UHFFFAOYSA-N	No	3.2	227.058	0
3571519	Octane-1-sulfonate			C8H17O3S-	CCCCCCCCS(=O)(=O)[O-]	WLGDAKIJYPIYLR-UHFFFAOYSA-M	No	2.9	193.09	-1
5384800	NSC363606			C30H34O13	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OC)OC)O)O	IEPCYJLTAGEWNI-CULQTAMWSA-N	No	0.9	602.2	0
129878017	epsilon-deoxy-fructosyl-lysine			C12H24N2O8	C(CCN)CC(C1C(C(C(C(O1)(CO)O)O)O)O)(C(=O)O)N	UVXRZZPIVPRYQZ-SDKJOAKISA-N	No	-5.9	324.153	0
5353853	oxiconazole	"C08074;D08313"		C18H13Cl4N3O	C1=CC(=C(C=C1Cl)Cl)CON=C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl	QRJJEGAJXVEBNE-HKOYGPOVSA-N	No	6.1	428.978	0
19044839	hcl-acetone			C3H7ClO	CC(=O)C.Cl	HPOKESDSMZRZLC-UHFFFAOYSA-N	Yes	NA	94.019	0
53590	(4-Aminophenyl)phosphonic acid			C6H8NO3P	C1=CC(=CC=C1N)P(=O)(O)O	OAOBMEMWHJWPNA-UHFFFAOYSA-N	No	-0.1	173.024	0
23846	N-Hydroxyoctanamide			C8H17NO2	CCCCCCCC(=O)NO	RGUVUPQQFXCJFC-UHFFFAOYSA-N	No	1.3	159.126	0
3614769	Dimethylazanium			C2H8N+	C[NH2+]C	ROSDSFDQCJNGOL-UHFFFAOYSA-O	No	-0.2	46.066	1
3036458	Mdl 310			C10H21IN2O	CCCOC(=CN(C)C)C=[N+](C)C.[I-]	OGYWYALDKOHKMN-UHFFFAOYSA-M	Yes	NA	312.07	0
3412	foroxymithine			C22H37N7O11	CC(=O)NC(CCCN(C=O)O)C(=O)NC(CO)C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C=O)O)O	IQMHGRIOYXVPSE-UHFFFAOYSA-N	No	-4	575.255	0
150986	Androst-4-ene-3,6,17-trione			C19H24O3	CC12CCC3C(C1CCC2=O)CC(=O)C4=CC(=O)CCC34C	PJMNEPMSGCRSRC-IEVKOWOJSA-N	No	2.1	300.173	0
127484	100111-02-2			C23H16O7	CC1=C(C=CC2=C1OC3=C(C24C5=C(C=C(C=C5)C(=O)O)C(=O)O4)C=CC(=C3C)O)O	YBPPXXBBVCHENS-UHFFFAOYSA-N	No	3.7	404.09	0
193324	Corticosterone sulfate			C21H30O7S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COS(=O)(=O)O)C)O	DWEMVKUDQCSHGT-HJTSIMOOSA-N	No	1.6	426.171	0
135402041	AC1L1A8T			C20H23N7O6	C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O	QYNUQALWYRSVHF-UHFFFAOYSA-N	No	-0.5	457.171	0
172195	BW 501C			C17H21Cl2N3O	C1=CC=C(C=C1)NCC(=NCCCOC2=CC=CC=C2Cl)N.Cl	CFGRRFRDRRVJND-UHFFFAOYSA-N	Yes	NA	353.106	0
62936	Metoprolol acid			C14H21NO4	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O	PUQIRTNPJRFRCZ-UHFFFAOYSA-N	No	-1.5	267.147	0
18759434	1-(thiazol-2-yl)guanidine			C4H6N4S	C1=CSC(=N1)N=C(N)N	AJUZRVYAIZERFL-UHFFFAOYSA-N	No	-0.2	142.031	0
80525	6295-57-4			C9H7NO2S2	C1=CC=C2C(=C1)N=C(S2)SCC(=O)O	ZZUQWNYNSKJLPI-UHFFFAOYSA-N	No	2.7	224.992	0
136354912	p-nitrobenzylthioinosine			C17H17N5O6S	C1=CC(=CC=C1CC2(C(C(C(O2)CO)O)S)N3C=NC4=C3N=CNC4=O)[N+](=O)[O-]	ZUKMYBGVNZYVQO-LSCFUAHRSA-N	No	0.4	419.09	0
626783	N-(1-Pyrenyl)maleimide			C20H11NO2	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N5C(=O)C=CC5=O	YXKWRQLPBHVBRP-UHFFFAOYSA-N	No	4.1	297.079	0
6435397	FEZOLAMINE FUMARATE	D04179		C24H27N3O4	CN(C)CCCN1C=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O	ASDTZBJQJPTXLA-WLHGVMLRSA-N	Yes	NA	421.2	0
3613389	2-AMINO-4-NITROPHENOL	C19321		C6H6N2O3	C1=CC(=C(C=C1[N+](=O)[O-])N)O	VLZVIIYRNMWPSN-UHFFFAOYSA-N	No	1.5	154.038	0
3417419	4-AMINO-2-NITROPHENOL	C19323		C6H6N2O3	C1=CC(=C(C=C1N)[N+](=O)[O-])O	WHODQVWERNSQEO-UHFFFAOYSA-N	No	1	154.038	0
66040	N,N,N'-Triethylethylenediamine			C8H20N2	CCNCCN(CC)CC	HDCAZTXEZQWTIJ-UHFFFAOYSA-N	No	0.9	144.163	0
5283689	25-Hydroxy-24-oxocholecalciferol			C27H42O3	CC(CCC(=O)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	DDZHNKIBJQESJA-AHMPPUFCSA-N	No	4.9	414.313	0
7862	Ceresan			C2H5ClHg	CC[Hg]Cl	QWUGXIXRFGEYBD-UHFFFAOYSA-M	No	NA	265.979	0
25670	TERBUFOS	C18693		C9H21O2PS3	CCOP(=S)(OCC)SCSC(C)(C)C	XLNZEKHULJKQBA-UHFFFAOYSA-N	No	4.5	288.044	0
68205	Fluorescin			C20H14O5	C1=CC=C(C(=C1)C2C3=C(C=C(C=C3)O)OC4=C2C=CC(=C4)O)C(=O)O	MURGITYSBWUQTI-UHFFFAOYSA-N	No	3.7	334.084	0
608974	Toxin T-2 triol		HMDB0035396	C20H30O7	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)CO	DDAUKBBLCGQHIP-UHFFFAOYSA-N	No	-0.2	382.199	0
417542	04/03/1950			C16H20Cl2N3OP	C1=CC=C(C=C1)NP(=O)(NC2=CC=CC=C2)N(CCCl)CCCl	UUPZSTVCZKQYSO-UHFFFAOYSA-N	No	4.5	371.072	0
15106	1465-25-4			C12H16Cl2N2	C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl	MZNYWPRCVDMOJG-UHFFFAOYSA-N	Yes	NA	258.069	0
9879368	2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline	C16660	HMDB0060672	C19H21N	CCC1=NC(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C	UPZKJIHNKKJIKX-UHFFFAOYSA-N	No	4.1	263.167	0
207584	1,5-Dimethyl-3,3-diphenyl-2-pyrrolidone			C18H19NO	CC1CC(C(=O)N1C)(C2=CC=CC=C2)C3=CC=CC=C3	XAVFJHLZSOZVHD-UHFFFAOYSA-N	No	3.4	265.147	0
219704	4-(DIMETHYLAMINO)-2,2-DIPHENYLPENTANOIC ACID			C19H23NO2	CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)O)N(C)C	YGJYNWQCJYLWLV-UHFFFAOYSA-N	No	1.5	297.173	0
3082532	para-Hydroxymethadone			C21H27NO2	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=C(C=C2)O	MNOLUSMZZLSOKM-UHFFFAOYSA-N	No	3.6	325.204	0
76031	2786-62-1			C8H7NOS	CN1C2=CC=CC=C2SC1=O	LSMMRJUHLKJNLR-UHFFFAOYSA-N	No	2	165.025	0
5782694	Besthorn's hydrazone			C8H9N3S	CN1C2=CC=CC=C2SC1=NN	PHOLIFLKGONSGY-NTMALXAHSA-N	No	1.9	179.052	0
23663968	cefbuperazone sodium	D01736		C22H28N9NaO9S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C(C)O)C(=O)NC2(C3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)[O-])OC.[Na+]	WNJOIIXGSLBJAS-FDVIUCIPSA-M	Yes	NA	649.135	0
68909	Riodipine			C18H19F2NO5	CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2OC(F)F)C(=O)OC	AZVFIZVKGSPGPK-UHFFFAOYSA-N	No	3.3	367.123	0
71970	Carocainide			C18H25N3O5	CNC(=O)NC1=C(C2=C(C(=C1OCCN3CCCC3)OC)OC=C2)OC	BWMMRMDCODVQBX-UHFFFAOYSA-N	No	1.8	363.179	0
173663	Asi-222			C29H45NO7	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)N	IDPDVBWYOPBDLZ-RJYPTVRTSA-N	No	1.8	519.32	0
6439269	SMR 2			C22H26O	CC(=CC1=CC=C(C=C1)CO)C2=CC3=C(CCCC3(C)C)C=C2	DYYLLTMYNNLNMB-DTQAZKPQSA-N	No	6.2	306.198	0
168050	Gadolinium(3+)			Gd+3	[Gd+3]	RJOJUSXNYCILHH-UHFFFAOYSA-N	No	NA	157.924	3
55830	1-Methylindoline			C9H11N	CN1CCC2=CC=CC=C21	FIRXFHJQGIIJDB-UHFFFAOYSA-N	No	2.1	133.089	0
74013	Uranium trioxide			O3U	O=[U](=O)=O	JCMLRUNDSXARRW-UHFFFAOYSA-N	No	NA	286.036	0
39524	49763-96-4			C14H18O3	CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O	IBLNKMRFIPWSOY-UHFFFAOYSA-N	No	3.6	234.126	0
67417	4-Deoxypyridoxine hydrochloride			C8H12ClNO2	CC1=C(C(=NC=C1CO)C)O.Cl	QZKKOQQIVLXUEI-UHFFFAOYSA-N	Yes	NA	189.056	0
23681186	AZLOCILLIN SODIUM			C20H22N5NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)[O-])C.[Na+]	UVOCNBWUHNCKJM-QXKADHPISA-M	Yes	NA	483.119	0
66696909	indomethacin trihydrate			C19H22ClNO7	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O.O.O.O	YTAXQGYJSHHFHE-UHFFFAOYSA-N	Yes	NA	411.108	0
227244	2,2-Dimethylaziridine			C4H9N	CC1(CN1)C	FGRJGEWVJCCOJJ-UHFFFAOYSA-N	No	0.2	71.073	0
15456	METUREDEPA	D05018		C11H22N3O3P	CCOC(=O)NP(=O)(N1CC1(C)C)N2CC2(C)C	QTFKTBRIGWJQQL-UHFFFAOYSA-N	No	-0.4	275.14	0
26990	AB 163			C10H21N2O2P	CCOP(=O)(N1CC1(C)C)N2CC2(C)C	SOYAWOSQURUWHG-UHFFFAOYSA-N	No	1	232.134	0
11815	1,3-Indanedione			C9H6O2	C1C(=O)C2=CC=CC=C2C1=O	UHKAJLSKXBADFT-UHFFFAOYSA-N	No	0.6	146.037	0
2197	anisindione	D07457	HMDB0015257	C16H12O3	COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O	XRCFXMGQEVUZFC-UHFFFAOYSA-N	No	2.9	252.079	0
70846	Clorindione	D07135		C15H9ClO2	C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl	NJDUWAXIURWWLN-UHFFFAOYSA-N	No	3.5	256.029	0
23669441	Bilijodon-natrium			C11H11I3NNaO2	CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)[O-].[Na+]	LEXZDSSHLHPSQC-UHFFFAOYSA-M	Yes	NA	592.782	0
66419	6-Ketoestradiol			C18H22O3	CC12CCC3C(C1CCC2O)CC(=O)C4=C3C=CC(=C4)O	ZHTDDOWJIRXOMA-YVEZLPLXSA-N	No	2.8	286.157	0
71536	Formyl-leurosine			C46H54N4O10	CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41	GLDSBTCHEGZWCV-UHFFFAOYSA-N	No	2.8	822.384	0
20933	Carbenicillin disodium	"C13967;D02190"		C17H16N2Na2O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	RTYJTGSCYUUYAL-YCAHSCEMSA-L	Yes	NA	422.052	0
6754	Vitamin k5		HMDB0032887	C11H11NO	CC1=C(C2=CC=CC=C2C(=C1)N)O	UGQFCTZXVAPVCS-UHFFFAOYSA-N	No	2.5	173.084	0
27982	ETHEPHON	C18399		C2H6ClO3P	C(CCl)P(=O)(O)O	UDPGUMQDCGORJQ-UHFFFAOYSA-N	No	-1	143.974	0
3066034	TR 400			C16H31ClN2O2	CC1CC(CC(C1)(C)NC(=O)CN2CCOCC2)(C)C.Cl	PXVANOWCPYSZHN-UHFFFAOYSA-N	Yes	NA	318.207	0
182092	6853-87-8			C4H9NO3S	CS(=O)CC(C(=O)O)N	ZZLHPCSGGOGHFW-BUKSALPDSA-N	No	-4.3	151.03	0
137782	p-Bromophenyl radical			C6H4Br	C1=CC(=CC=[C]1)Br	REHHBTUVMSHZNT-UHFFFAOYSA-N	No	3	154.95	0
40989	54091-06-4			C7H6BrClO2S	C1=CC(=CC=C1S(=O)(=O)CCl)Br	AHXUVTKVCMOKIX-UHFFFAOYSA-N	No	1.9	267.896	0
31297	Methanesulfonyl chloride			CH3ClO2S	CS(=O)(=O)Cl	QARBMVPHQWIHKH-UHFFFAOYSA-N	No	0.4	113.954	0
74551796	L-2-amino-4-phosphonobutyrate			C4H9NO5P-	C(CP(=O)(O)[O-])C(C(=O)[O-])[NH3+]	DDOQBQRIEWHWBT-UHFFFAOYSA-M	No	-4.3	182.022	-1
10023199	Azacosterol			C25H44N2O	CC12CCC3C(C1CCC2N(C)CCCN(C)C)CC=C4C3(CCC(C4)O)C	FMTFZYKYVZBISL-HUVRVWIJSA-N	No	4.7	388.345	0
100014	7-Deoxynogarol			C27H29NO9	CC1(CCC2=C(C1)C=C3C(=C2O)C(=O)C4=C(C=C5C(=C4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)O	OTDXULFSLVOPKT-UHFFFAOYSA-N	No	1.4	511.184	0
170451	4-Methoxy-3-hydroxyphenylethylene glycol		HMDB0035056	C9H12O4	COC1=C(C=C(C=C1)C(CO)O)O	FBDKAIYPFAFJHV-UHFFFAOYSA-N	No	-0.7	184.074	0
2737136	Diphenyliodonium hexafluorophosphate			C12H10F6IP	C1=CC=C(C=C1)[I+]C2=CC=CC=C2.F[P-](F)(F)(F)(F)F	DSSRLRJACJENEU-UHFFFAOYSA-N	Yes	NA	425.947	0
136784925	Red HE3B			C44H24Cl2N14Na6O20S6	C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)[O-])N=C4NC(=NC(=N4)NC5=CC=C(C=C5)NC6=NC(=NC7=C8C(=CC(=C7)S(=O)(=O)[O-])C=C(C(=C8[O-])N=NC9=CC=CC=C9S(=O)(=O)[O-])S(=O)(=O)O)NC(=N6)Cl)Cl)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	JCHWMQZZTLGTJZ-UHFFFAOYSA-H	Yes	NA	1467.838	0
135409352	6-Formylpterin			C7H5N5O2	C1=C(N=C2C(=O)NC(=NC2=N1)N)C=O	LLJAQDVNMGLRBD-UHFFFAOYSA-N	No	-1.6	191.044	0
123822	5-IAF			C22H14INO6	C1=CC2=C(C=C1NC(=O)CI)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	UATCLPJEZJKNHE-UHFFFAOYSA-N	No	3.3	514.987	0
3036977	Mhpg glucuronide			C15H20O10	COC1=C(C=CC(=C1)C(COC2C(C(C(C(O2)C(=O)O)O)O)O)O)O	JSGYXENDBAJOJI-AEIUROHVSA-N	No	-1.3	360.106	0
202223	Ambistrin			C42H80N14O24	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O	AWBXTNNIECFIHT-XZQQZIICSA-N	Yes	NA	1164.547	0
64771	Spectinomycin sulfate			C14H26N2O11S	CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.OS(=O)(=O)O	XGBFWQUQYQIFLB-MTTMTQIXSA-N	Yes	NA	430.126	0
7125	2-Naphthalenesulfonyl chloride			C10H7ClO2S	C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)Cl	OPECTNGATDYLSS-UHFFFAOYSA-N	No	1.9	225.986	0
61240	2-Acetyl-1-methylpyrrole		HMDB0040360	C7H9NO	CC(=O)C1=CC=CN1C	NZFLWVDXYUGFAV-UHFFFAOYSA-N	No	0.7	123.068	0
14079	2-ACETYLPYRROLE		HMDB0035882	C6H7NO	CC(=O)C1=CC=CN1	IGJQUJNPMOYEJY-UHFFFAOYSA-N	No	0.9	109.053	0
101668885	Actinospectinoic acid			C14H26N2O8	CC1CC(C(O1)OC2C(C(C(C(C2O)NC)O)NC)O)(C(=O)O)O	FIWMVLLHAGLHAY-YJRCIXQDSA-N	No	-5.6	350.169	0
46173945	Actinamine	C17575		C8H18N2O4	CNC1C(C(C(C(C1O)O)O)NC)O	QRJMLIPXTTYRMQ-YWVWVNHFSA-N	No	-3.2	206.127	0
3082279	Dihydrospectinomycin			C14H26N2O7	CC1CC(C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O)O	GKPRKJXOTBXASY-IQKNWYLPSA-N	No	-3.1	334.174	0
10455722	Delprostenate			C23H29ClO6	COC(=O)C=CCC=CCC1C(CC(C1C=CC(COC2=CC(=CC=C2)Cl)O)O)O	FNAMRDZHKYQEBA-YDQNNXAVSA-N	No	3.1	436.165	0
129704859	zinc fructose			C5H11O6Zn-	C(C(C(C([CH-]O)O)O)(O)O)O.[Zn]	FJFWSFVYOFHQJW-HJXLNUONSA-N	Yes	NA	230.985	-1
66184	Lumiflavine			C13H12N4O2	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C	KPDQZGKJTJRBGU-UHFFFAOYSA-N	No	1.1	256.096	0
5326566	lumichrome	C01727		C12H10N4O2	CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	No	1.1	242.08	0
135416993	3121-74-2			C22H16N6O9S2	C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O	HKJKONMZMPUGHJ-UHFFFAOYSA-N	No	3.6	572.042	0
11334	2,3-DICHLOROPHENOL			C6H4Cl2O	C1=CC(=C(C(=C1)Cl)Cl)O	UMPSXRYVXUPCOS-UHFFFAOYSA-N	No	2.8	161.964	0
57465638	sodium dodecyl sulfate sodium			C24H50Na2O8S2	CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]	FXPVUWKFNGVHIZ-UHFFFAOYSA-L	Yes	NA	576.274	0
93015	5935-65-9			C14H14N2O5S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)CO	HTBAVMIGXROYPQ-ZWNOBZJWSA-N	No	-0.3	354.034	0
452306	D-Pantethine		HMDB0003828	C22H42N4O8S2	CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O	DJWYOLJPSHDSAL-ROUUACIJSA-N	No	-2.2	554.244	0
100169	Dalamide			C28H38N6O6S	CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N	ANZXICRKKYOVMY-UHFFFAOYSA-N	No	-0.1	586.257	0
175772	Argipressin,(1-mercaptocyclohexaneacetic acid)(1)-O-ethyl-Tyr(2)-			C53H76N14O12S2	CCOC1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C=S)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NC(=O)CN)NC(=O)CC4(CCCCC4)S	CCLTWSBETPDRKT-OAKHNGAUSA-N	No	-1.6	1164.521	0
6439575	DPBG			C59H86O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1	IGXQQAHHUHIOSW-CLFAGFIQSA-N	No	20.3	890.642	0
16414149	BILIRUBIN CONJUGATE			C37H44N6Na2O10S2	CC1=C(NC(=C1CCC(=O)NCCS(=O)(=O)[O-])CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)NCCS(=O)(=O)[O-])C=C4C(=C(C(=O)N4)C=C)C.[Na+].[Na+]	IQKDYMAMJBFOQJ-KPUSBRQXSA-L	Yes	NA	842.236	0
123173	Cyclopropene			C3H4	C1C=C1	OOXWYYGXTJLWHA-UHFFFAOYSA-N	No	1.1	40.031	0
121487977	7-(3-((3-acetyl-4-boronophenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid			C36H34BN3O7	B(C1=C(C=C(C=C1)OCC2=NN(C(=C2C3=CC=CC4=C3NC(=C4CCCOC5=CC=CC6=CC=CC=C65)C(=O)O)C)C)C(=O)C)(O)O	CMIVVWPEKAPWSX-UHFFFAOYSA-N	No	NA	631.249	0
129726200	acetate-uranium acetate			C4H8O4U	CC(=O)O.CC(=O)O.[U]	IMEFFKNCXXSMOJ-UHFFFAOYSA-N	Yes	NA	358.093	0
127258	99208-92-1			C17H13NO4	C1C(=O)C2=C(C1=O)C=C(C=C2)CNC3=CC=C(C=C3)C(=O)O	WIWILTAFJMWUBL-UHFFFAOYSA-N	No	2.4	295.084	0
6453814	4,4'-Dibutyrylaminodiphenyl sulfone			C20H28N2O2S	CCCCNC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NCCCC	WSOHWFXCGBXFHH-UHFFFAOYSA-N	No	4.8	360.187	0
68551	Mianserin hydrochloride	D01358		C18H21ClN2	CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42.Cl	YNPFMWCWRVTGKJ-UHFFFAOYSA-N	Yes	NA	300.139	0
5353338	3-hydroxymethyl-beta-carboline			C12H10N2O	C1=CC=C2C(=C1)C3=CC(=NC=C3N2)CO	CPBYHTDUBNSBQM-UHFFFAOYSA-N	No	2.3	198.079	0
74745	Tetrapropylammonium bromide			C12H28BrN	CCC[N+](CCC)(CCC)CCC.[Br-]	BGQMOFGZRJUORO-UHFFFAOYSA-M	Yes	NA	265.141	0
74830	2011-66-7			C13H9ClN2O3	C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N)Cl	GRDGBWVSVMLKBV-UHFFFAOYSA-N	No	3.6	276.03	0
74101	1581-13-1			C13H10FNO	C1=CC=C(C(=C1)C(=O)C2=CC=CC=C2F)N	NRAJMXHXQHCBHO-UHFFFAOYSA-N	No	3.2	215.075	0
164685	Noprylsulfamide			C15H16N2Na2O8S3	C1=CC=C(C=C1)C(CC(NC2=CC=C(C=C2)S(=O)(=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	RGLKLHBCKRBXLJ-UHFFFAOYSA-L	Yes	NA	493.986	0
156894	PK-9084			C22H24N2	C1CC(CNC1)CCC2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4	BRSGIGKMAFNWJD-UHFFFAOYSA-N	No	4.8	316.194	0
5522	Tracazolate	D06200		C16H24N4O2	CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC	PCTRYMLLRKWXGF-UHFFFAOYSA-N	No	3.5	304.19	0
54448404	pyrazolopyridazine			C5H4N4	C1=CN=NC2=C1NN=C2	NMEPLWZDUIIAAC-UHFFFAOYSA-N	No	-0.4	120.044	0
16197716	Wy 41747			C73H92N18O16S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CNN=C6)CC7=CNC=N7)N)C(=O)O)CO)C(C)O)CC8=CC=CC=C8)O	JULQTIPKOHNPEZ-JJEOTEJFSA-N	No	-0.8	1540.638	0
45382089	5587-89-3			C12H14ClI3N2O2	CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)O)I)I.Cl	LOJYEONQUHPXII-UHFFFAOYSA-N	Yes	NA	633.788	0
101638317	Saponin A			C48H76O19	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	SMRPGWBDLOQHOS-VOQKIMHTSA-N	No	1.3	956.498	0
196316	Mii-coa			C35H45ClN7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)OCC5=CC=C(C=C5)Cl)O	IHFHTPGRCROVMT-IJNDEUHLSA-N	No	-1.9	1011.144	0
198704	Iso-T-2 toxin			C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)OC(=O)C)OC(=O)C)C)CO	ZTSXGHQXQTWINZ-GOLADLMOSA-N	No	0.9	466.22	0
100185	1-Carboxysalsolinol			C11H13NO4	CC1(C2=CC(=C(C=C2CCN1)O)O)C(=O)O	XHGLVMDBZZZXDP-UHFFFAOYSA-N	No	-1.7	223.084	0
75612	Propionylcholine		HMDB0013305	C8H18NO2+	CCC(=O)OCC[N+](C)(C)C	VVQZRZCFJJZEKN-UHFFFAOYSA-N	No	0.6	160.134	1
3014094	PROPIONYLCHOLINE CHLORIDE			C8H18ClNO2	CCC(=O)OCC[N+](C)(C)C.[Cl-]	ARHSIMKCFUIWHF-UHFFFAOYSA-M	Yes	NA	195.103	0
10268	3-FUROIC ACID		HMDB0000444	C5H4O3	C1=COC=C1C(=O)O	IHCCAYCGZOLTEU-UHFFFAOYSA-N	No	1	112.016	0
10876	Furylacrylic acid			C7H6O3	C1=COC(=C1)C=CC(=O)O	ZCJLOOJRNPHKAV-UHFFFAOYSA-N	No	1.2	138.032	0
135455931	Hgg 12			C20H19N3O3+2	C1=CC=C(C=C1)C(=O)C2=C[N+](=CC=C2)COC[N+]3=CC=CC=C3C=NO	JOKOICMSFDMHFL-UHFFFAOYSA-O	No	3	349.143	2
135455930	HGG 12 dichloride			C20H19Cl2N3O3	C1=CC=C(C=C1)C(=O)C2=C[N+](=CC=C2)COC[N+]3=CC=CC=C3C=NO.[Cl-].[Cl-]	WEOUPFRRXAHWCD-UHFFFAOYSA-M	Yes	NA	419.08	0
71797	Penethamate			C22H31N3O4S	CCN(CC)CCOC(=O)C1C(SC2N1C(=O)C2NC(=O)CC3=CC=CC=C3)(C)C	AFKRZUUZFWTBCC-WSTZPKSXSA-N	No	2.9	433.204	0
61437	Nitrogen trichloride		HMDB0034827	Cl3N	N(Cl)(Cl)Cl	QEHKBHWEUPXBCW-UHFFFAOYSA-N	No	2.6	118.91	0
6918904	D(-)-Mepivacaine			C15H22N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	INWLQCZOYSRPNW-CYBMUJFWSA-N	No	1.9	246.173	0
25736	NICKEL NITRATE			N2NiO6	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ni+2]	KBJMLQFLOWQJNF-UHFFFAOYSA-N	Yes	NA	181.911	0
47964	Cefadroxil monohydrate	D02353		C16H19N3O6S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O	NBFNMSULHIODTC-CYJZLJNKSA-N	Yes	NA	381.099	0
1551	2-Cyclooctyl-2-hydroxyethylamine			C10H21NO	C1CCCC(CCC1)C(CN)O	NUOYMOJXFODLFN-UHFFFAOYSA-N	No	2.1	171.162	0
129632106	adenine monophosphate			C5H2N5O4P	C12=C3N=C(N=C1N)OP4(=O)OC(=N3)N2O4	LGFKTBUDPNFCCA-UHFFFAOYSA-N	No	0	226.984	0
12570472	fluorobutyrophenone			C10H11FO	CCC(C(=O)C1=CC=CC=C1)F	MBNBAODMHRPUKN-UHFFFAOYSA-N	No	2.9	166.079	0
824	DL-NORVALINE			C5H11NO2	CCCC(C(=O)O)N	SNDPXSYFESPGGJ-UHFFFAOYSA-N	No	-2.1	117.079	0
6455953	Disodium cocoamphodipropionate			C10H18N2Na2O5	C(CN(CCN)CCOCCC(=O)[O-])C(=O)[O-].[Na+].[Na+]	KJDVLQDNIBGVMR-UHFFFAOYSA-L	Yes	NA	292.101	0
3082337	tetranor-PGFM			C16H26O7	C1C(C(C(C1O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O	IGRHJCFWWOQYQE-UHFFFAOYSA-N	No	-0.4	330.168	0
44134715	Azoic diazo No 37			C6H4BF4N3O2	B([N+](=NC1=CC=C(C=C1)[N+](=O)[O-])F)(F)F.[F-]	PLZRVLZVEPAMRG-UHFFFAOYSA-M	Yes	NA	237.033	0
23665710	POTASSIUM IODATE			IKO3	[O-]I(=O)=O.[K+]	JLKDVMWYMMLWTI-UHFFFAOYSA-M	Yes	NA	213.853	0
162246	Rphdhd			C26H48O9	CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC1C(C(C(C(O1)C)O)O)O	PPMPLIBYTIWXPG-MSJADDGSSA-N	No	4.7	504.33	0
127436	Sippr 113			C30H38O8	CC12CCC3C(C1CCC2(C#C)OC(=O)CCC(=O)O)CCC4C3(CC(C4)(C#C)OC(=O)CCC(=O)O)C	KQASQXNTJIIRRU-OAHMOMQBSA-N	No	3.7	526.257	0
164779	Anordiol			C22H30O2	CC12CCC3C(C1CCC2(C#C)O)CCC4C3(CC(C4)(C#C)O)C	HUUUMTTWAPMBMU-ZBJWQKIUSA-N	No	3.6	326.225	0
6433207	DCVC			C5H7Cl2NO2S	C(C(C(=O)O)N)SC(=CCl)Cl	PJIHCWJOTSJIPQ-AGFFZDDWSA-N	No	-1.1	214.957	0
71672	Prethcamide			C25H46N4O4	CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC.CCC(C(=O)N(C)C)N(CC)C(=O)C=CC	ZDHWSRRZUPRQBD-UHFFFAOYSA-N	Yes	NA	466.352	0
2735208	Potassium citrate monohydrate	D05578		C6H7K3O8	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[K+].[K+].[K+]	PJAHUDTUZRZBKM-UHFFFAOYSA-K	Yes	NA	323.905	0
114745	Metaphit			C18H24N2S	C1CCC(CC1)(C2=CC(=CC=C2)N=C=S)N3CCCCC3	FGSGBQAQSPSRJK-UHFFFAOYSA-N	No	5	300.166	0
23678857	1977-00-0			C14H9F3NNaO2	C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F.[Na+]	PBUGSBBHKCUSBT-UHFFFAOYSA-M	Yes	NA	303.048	0
5458174	Prostaglandin E2 methyl ester			C21H34O5	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC)O)O	WGCXTGBZBFBQPP-ZYONDNFOSA-N	No	3.1	366.241	0
25078138	68059-94-9			C67H84N16O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=CC=C7)NC(=O)C8CCC(=O)N8	NYWIVATZZKIKCF-FKDXDCHSSA-N	No	1.5	1320.64	0
12180	Methyl butyrate		HMDB0033890	C5H10O2	CCCC(=O)OC	UUIQMZJEGPQKFD-UHFFFAOYSA-N	No	1.3	102.068	0
75834	4-Nitrophenyl butyrate			C10H11NO4	CCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]	DVDUMIQZEUTAGK-UHFFFAOYSA-N	No	2.3	209.069	0
6051	4-Aminoazobenzene	C19187		C12H11N3	C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N	QPQKUYVSJWQSDY-UHFFFAOYSA-N	No	3.4	197.095	0
129677860	lactose chloride			C12H21ClO11	C(C1C(C(C(C(O1)O)O)O)OC2C(C(C(C(O2)(CO)Cl)O)O)O)O	MSRYNNIZCFLDQW-OKKDDJITSA-N	No	-4.2	376.077	0
142984	pro-val		HMDB0029030	C10H18N2O3	CC(C)C(C(=O)O)NC(=O)C1CCCN1	AWJGUZSYVIVZGP-UHFFFAOYSA-N	No	-2.9	214.132	0
6435398	ENVIRADENE	D04010		C19H21N3O2S	CC=C(C1=CC=CC=C1)C2=CC3=C(C=C2)N=C(N3S(=O)(=O)C(C)C)N	BFPYUXIFGJJYHU-AYSLTRBKSA-N	No	4.4	355.135	0
16760684	Liothyronin sodium			C15H11I3NNaO4	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])N)I)I)O.[Na+]	SBXXSUDPJJJJLC-UHFFFAOYSA-M	Yes	NA	672.772	0
86660726	NaHCO3 NaCl			CHClNa2O3	C(=O)(O)[O-].[Na+].[Na+].[Cl-]	SDCJMBBHNJPYGW-UHFFFAOYSA-L	Yes	NA	141.941	0
158926	86286-54-6			C16H33N5O14S2-4	CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN)O)O)N)N)N.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]	HSAJHSLTNYVOPX-UHFFFAOYSA-J	Yes	NA	583.147	-4
92386	Amiloxate			C15H20O3	CC(C)CCOC(=O)C=CC1=CC=C(C=C1)OC	UBNYRXMKIIGMKK-UHFFFAOYSA-N	No	3.9	248.141	0
162879	Hydroxymethyl cimetidine			C10H16N6OS	CN=C(NCCSCC1=C(N=CN1)CO)NC#N	JSTWNRREBFKXNZ-UHFFFAOYSA-N	No	-0.9	268.111	0
129651715	bicarbonate phosphorus			C3H3O9P	C(=O)(O)OP(OC(=O)O)OC(=O)O	YQDPPKXPSNQTHL-UHFFFAOYSA-N	No	0.4	213.951	0
165385	Isoriboflavin			C17H20N4O6	CC1=C(C2=C(C=C1)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O)C	LXMDIEJPPQSFFB-UHFFFAOYSA-N	No	-1.5	376.138	0
8032	1,2-ETHANEDISULFONIC ACID			C2H6O6S2	C(CS(=O)(=O)O)S(=O)(=O)O	AFAXGSQYZLGZPG-UHFFFAOYSA-N	No	-2	189.961	0
6427004	H-ALA-THR-OH			C7H14N2O4	CC(C(C(=O)O)NC(=O)C(C)N)O	BUQICHWNXBIBOG-LMVFSUKVSA-N	No	-3.9	190.095	0
9429	Thioproperazine	D08585	HMDB0015559	C22H30N4O2S2	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C	VZYCZNZBPPHOFY-UHFFFAOYSA-N	No	3.7	446.181	0
512707	2'-Deoxyformycin			C10H13N5O3	C1C(C(OC1C2=C3C(=NN2)C(=NC=N3)N)CO)O	OHPIJEVWOFSAIQ-KVQBGUIXSA-N	No	-1.3	251.102	0
265953	formycin A			C10H13N5O4	C1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)CO)O)O	KBHMEHLJSZMEMI-UHFFFAOYSA-N	No	-2.2	267.097	0
172404	69304-37-6			C12H28Cl2OSi2	CC(C)[Si](C(C)C)(O[Si](C(C)C)(C(C)C)Cl)Cl	DDYAZDRFUVZBMM-UHFFFAOYSA-N	No	NA	314.106	0
101222330	phenoxythiocarbonyl			C7H5O2S	C1=CC=C(C=C1)OS[C]=O	INFOJCSEVZIMJX-UHFFFAOYSA-N	No	2.1	153.001	0
70498	1005-56-7			C7H5ClOS	C1=CC=C(C=C1)OC(=S)Cl	KOSYAAIZOGNATQ-UHFFFAOYSA-N	No	3.3	171.975	0
5948	Stannane, tributyl-			C12H28Sn	CCCC[SnH](CCCC)CCCC	DBGVGMSCBYYSLD-UHFFFAOYSA-N	No	NA	292.121	0
185108	Didemethylfenflumizole			C21H14F2N2O2	C1=CC(=CC=C1C2=C(N=C(N2)C3=C(C=C(C=C3)F)F)C4=CC=C(C=C4)O)O	RGMUBVSPGJJWLC-UHFFFAOYSA-N	No	4.5	364.102	0
54435336	alpha-Hydrazinohistidine			C6H11N5O2	C1=C(NC=N1)CC(C(=O)O)(N)NN	WKIGVYWGXYLOTK-ZCFIWIBFSA-N	No	-4.5	185.091	0
119499	3-Acetamidobenzamide			C9H10N2O2	CC(=O)NC1=CC=CC(=C1)C(=O)N	MBSMXWYXNULTJJ-UHFFFAOYSA-N	No	0.7	178.074	0
6438322	I-Pta-OH			C25H36INO4	CC1(C2CC1C(C(C2)NCC(CC3=CC(=C(C=C3)O)I)O)CC=CCCCC(=O)O)C	RCPAWLXQBMAVGJ-HWKANZROSA-N	No	2.7	541.169	0
71442614	59922-39-3			C21H38N4O6S4	CSCCC(C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)O)NC=O	KCJFFFPODMSKJH-QAETUUGQSA-N	No	1.4	570.167	0
16684116	Basaljel			CH8Al2O7	C(=O)(O[Al])O[Al].O.O.O.O	OENJZQFHILJLAW-UHFFFAOYSA-L	Yes	NA	185.99	0
10353966	Aluminum carbonate	D02844		C3Al2O9	C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[Al+3].[Al+3]	PPQREHKVAOVYBT-UHFFFAOYSA-H	Yes	NA	233.917	0
71211	Nicoxamat			C6H6N2O2	C1=CC(=CN=C1)C(=O)NO	IYCHDNQCHLMLJZ-UHFFFAOYSA-N	No	-0.5	138.043	0
6335841	Xonotlite (Ca(SiO3).xH2O)			CaH4O4Si	O.O[Si](=O)O.[Ca]	UGGQKDBXXFIWJD-UHFFFAOYSA-N	Yes	NA	135.95	0
37367	Camazepam	D07315		C19H18ClN3O3	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3	PXBVEXGRHZFEOF-UHFFFAOYSA-N	No	2.8	371.104	0
54365821	azodisalicylic acid			C14H10N2O6	C1=CC=C(C(=C1)C(=O)O)ON=NOC2=CC=CC=C2C(=O)O	UPRXBEJVZCNAEO-UHFFFAOYSA-N	No	3.4	302.054	0
16132209	40958-31-4			C76H106N18O19S2	CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)CNC(=O)C(C)N)O	XWJDVNOOYSANGI-ATOGVRKGSA-N	No	-4.6	1638.732	0
135402037	9-pentofuranosyl-1,9-dihydro-6H-purin-6-one			C10H12N4O5	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	UGQMRVRMYYASKQ-UHFFFAOYSA-N	No	-1.3	268.081	0
156271	Ketoace			C24H26N2O5	C1CC(N(C1)C(=O)CCC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C(=O)O	WZJFKVHMXBGZBQ-PMACEKPBSA-N	No	2.4	422.184	0
51341	Beclobrinic acid			C18H19ClO3	CCC(C)(C(=O)O)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl	PBRVZNUUAUSXBJ-UHFFFAOYSA-N	No	4.8	318.102	0
87923786	sulfonylbenzoyladenosine			C17H15N5O7S	C1=CC=C(C=C1)C(=O)C2(C(C(C(O2)C(=S(=O)=O)O)O)O)N3C=NC4=C3N=CN=C4N	VGCLKSHMIFBBPZ-WYFUGZQLSA-N	No	-0.2	433.069	0
3053755	LORTALAMINE	D04781		C15H17ClN2O2	CN1CCC23C(C1)C(CC(=O)N2)C4=C(O3)C=CC(=C4)Cl	MJRPHRMGEKCADU-UHFFFAOYSA-N	No	1.8	292.098	0
216277	7-Oxo-dhl			C30H50O2	CC(C)CCCC(C)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C	XTDMMOAGCXHNPN-KHXUTHGGSA-N	No	8.4	442.381	0
11824	TOYOCAMYCIN			C12H13N5O4	C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C#N	XOKJUSAYZUAMGJ-WOUKDFQISA-N	No	-1.6	291.097	0
5563	triclofos	"C07165;D08634"		C2H4Cl3O4P	C(C(Cl)(Cl)Cl)OP(=O)(O)O	YYQRGCZGSFRBAM-UHFFFAOYSA-N	No	0.3	227.891	0
563350	AC1LBS7L			C13H17NO3S	CC(=O)NC(CSCC1=CC=CC=C1)C(=O)OC	NELLUUAGFXJBKY-UHFFFAOYSA-N	No	1.6	267.093	0
31348	citrate			C6H5O7-3	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O	KRKNYBCHXYNGOX-UHFFFAOYSA-K	No	0.2	189.004	-3
127263	Gly-pro-arg-val-val-glu			C28H49N9O9	CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)CN	DSVOSLJAGTUKFB-SPAGYVKCSA-N	No	-4.1	655.365	0
17477	Ioglycamic Acid	D04577		C18H10I6N2O7	C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I	FZDZULUFHNDEDJ-UHFFFAOYSA-N	No	4.8	1127.476	0
11514319	Sagatal			C11H18N2NaO3+	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC.[Na+]	QGMRQYFBGABWDR-UHFFFAOYSA-N	Yes	NA	249.122	1
5377181	AC1NTAMF			C21H36O5	CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O	QLPYHQHJKMTHED-BUHFOSPRSA-N	No	3.5	368.256	0
77949	4264-83-9			C6H4NNa2O6P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)([O-])[O-].[Na+].[Na+]	VIYFPAMJCJLZKD-UHFFFAOYSA-L	Yes	NA	262.957	0
23688995	PA 17			C11H19N3NaO2PS	C1CC(CCC1C(=O)[O-])NP(=S)(N2CC2)N3CC3.[Na+]	GRPLKBZJIGAOSB-UHFFFAOYSA-M	Yes	NA	311.083	0
165804	Iosefamate meglumine			C35H45I6N5O13	CNCC(C(C(C(CO)O)O)O)O.CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I	ZGBAIVYNMARFCV-WZTVWXICSA-N	Yes	NA	1504.728	0
382975	3-(4-hydroxyphenyl)chroman-7-ol		HMDB0130495	C15H14O3	C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O	ADFCQWZHKCXPAJ-UHFFFAOYSA-N	No	3	242.094	0
62706	Laplen	C18992		C4H5Cl3	C=CCl.C=C(Cl)Cl	DHZSIQDUYCWNSB-UHFFFAOYSA-N	Yes	NA	157.946	0
132465	P-HYDROXYHIPPURYL-HIS-LEU-OH			C21H27N5O6	CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C2=CC=C(C=C2)O	IHVRJTCVMKJNRP-IRXDYDNUSA-N	No	1	445.196	0
16132256	ACTH alpha (1-18)			C101H157N33O24S	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)N	UKJCLEMFCYKKPS-FKOMBOBKSA-N	No	-10	2249.183	0
93037	Cortisol 21-mesylate			C22H32O7S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COS(=O)(=O)C)O)C)O	AFMXNPUMXZCVGU-CWNVBEKCSA-N	No	1.2	440.187	0
201360	Preparation 11			C8H17O5PS	CCOC(=O)COP(=S)(OCC)OCC	FCZCIXQGZOUIDN-UHFFFAOYSA-N	No	2.3	256.053	0
2473	Bunitrolol			C14H20N2O2	CC(C)(C)NCC(COC1=CC=CC=C1C#N)O	VCVQSRCYSKKPBA-UHFFFAOYSA-N	No	1.9	248.152	0
5427	thapsigargicin			C32H46O12	CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	LXWLOFYIORKNSA-UHFFFAOYSA-N	No	2.5	622.299	0
11819	2-chloronaphthalen-1-ol			C10H7ClO	C1=CC=C2C(=C1)C=CC(=C2O)Cl	WONRDHPFOHAWOG-UHFFFAOYSA-N	No	3.2	178.019	0
70272	4-Chloro-N-methylaniline			C7H8ClN	CNC1=CC=C(C=C1)Cl	XCEYKKJMLOFDSS-UHFFFAOYSA-N	No	2.8	141.035	0
128840	Pyrimethamine 3-N-oxide			C13H15ClN4O	CCC1=NC(=N)N(C(=C1CC2=CC=C(C=C2)Cl)N)O	ZWCGQUMUTNISIG-UHFFFAOYSA-N	No	1.9	278.093	0
162784	4-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)phenol			C16H18N2O	CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=C(C=C3)O	IDYRXWOMWZHWEO-UHFFFAOYSA-N	No	2.2	254.142	0
162959	4-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol			C17H20N2O2	CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC(=C(C=C3)O)OC	FFBKUHDJNORZBU-UHFFFAOYSA-N	No	2.2	284.152	0
162918	5-(8-Amino-1,2,3,4-tetrahydro-2-methyl-4-isoquinolinyl)-2-methoxyphenol			C17H20N2O2	CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC(=C(C=C3)OC)O	DOGUAYAXSQVEBS-UHFFFAOYSA-N	No	2.2	284.152	0
6362	2-IODOPROPANE			C3H7I	CC(C)I	FMKOJHQHASLBPH-UHFFFAOYSA-N	No	2.3	169.959	0
76705	3,4-Dihydroisoquinoline			C9H9N	C1CN=CC2=CC=CC=C21	NKSZCPBUWGZONP-UHFFFAOYSA-N	No	1.3	131.073	0
24743	DESMEDIPHAM	C18417		C16H16N2O4	CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2	WZJZMXBKUWKXTQ-UHFFFAOYSA-N	No	3.4	300.111	0
124649	91505-18-9			C10H11ClN2O3S	C1=CN(C=N1)CCOC2=CC=C(S2)C(=O)O.Cl	JBOAEUXWXAMIMH-UHFFFAOYSA-N	Yes	NA	274.018	0
124651	LG 82-4-01			C10H10Cl2N2O3S	C1=CN(C=N1)CCOC2=C(C=C(S2)C(=O)O)Cl.Cl	GPQCCNMZXMIFRS-UHFFFAOYSA-N	Yes	NA	307.979	0
6881	CINNAMYL ANTHRANILATE			C16H15NO2	C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N	GABQNAFEZZDSCM-UHFFFAOYSA-N	No	4	253.11	0
72143	Caparsolate			C11H10AsNNa2O5S2	C1=CC(=CC=C1C(=O)N)[As](SCC(=O)[O-])SCC(=O)[O-].[Na+].[Na+]	AXRWJSAOLNNBNI-UHFFFAOYSA-L	Yes	NA	420.901	0
74536	2,3-Diphenyl-1H-inden-1-one	C14657		C21H14O	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C32)C4=CC=CC=C4	POVRXYLNLVVNGW-UHFFFAOYSA-N	No	4.7	282.104	0
480963	Ethylenediamine derivative			C16H38N6NiO8+2	C(CNC1C(C(C(C(O1)CO)O)O)N)N.C(CNC1C(C(C(C(O1)CO)O)O)N)N.[Ni+2]	YHAVLSRDLRGFIG-SETOWELFSA-N	Yes	NA	500.21	2
23668163	Sodium 2-chloropropionate			C3H4ClNaO2	CC(C(=O)[O-])Cl.[Na+]	RPOHBMAQTOJHKM-UHFFFAOYSA-M	Yes	NA	129.98	0
61250	Pentyl nitrate			C5H11NO3	CCCCCO[N+](=O)[O-]	HSNWZBCBUUSSQD-UHFFFAOYSA-N	No	2.7	133.074	0
35776	Desoxynigericin			C40H68O10	CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(C)O)C)C)C)C)C)OC	ZITSQIZMRMDQLE-RHQSYKMPSA-N	No	6.6	708.481	0
133298	alpha-(Dimethylaminomethyl)-2-(3-ethyl-5-methyl-4-isoxazolyl)-1H-indole-3-methanol			C18H23N3O2	CCC1=NOC(=C1C2=C(C3=CC=CC=C3N2)C(CN(C)C)O)C	GMGOZCSXMVXXRS-UHFFFAOYSA-N	No	2.6	313.179	0
12695	Hexafluoroacetone			C3F6O	C(=O)(C(F)(F)F)C(F)(F)F	VBZWSGALLODQNC-UHFFFAOYSA-N	No	1.5	165.985	0
54697844	DAP-1			C18H28N2O12Pt	C1CCC(C(C1)N)N.C(C(C1C(=C(C(=O)O1)[O-])O)O)O.C(C(C1C(=C(C(=O)O1)[O-])O)O)O.[Pt+2]	NVLDXKCJZRQSDJ-UHFFFAOYSA-L	Yes	NA	659.129	0
167918	Tetrahydroaldosterone-3-glucuronide		HMDB0010357	C27H40O11	CC12CCC(CC1CCC3C2C4CC5(C3CCC5C(=O)CO)C(O4)O)OC6C(C(C(C(O6)C(=O)O)O)O)O	CGIURIOFMWUPSV-RUQPETGGSA-N	No	0.8	540.257	0
65510	Chlorodeoxyuridine			C9H11ClN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)Cl)CO)O	NJCXGFKPQSFZIB-RRKCRQDMSA-N	No	-0.7	262.036	0
12283	6-METHYLURACIL			C5H6N2O2	CC1=CC(=O)NC(=O)N1	SHVCSCWHWMSGTE-UHFFFAOYSA-N	No	-0.8	126.043	0
68788	Disulergine			C17H24N4O2S	CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)NS(=O)(=O)N(C)C	VUEGYUOUAAVYAS-JGGQBBKZSA-N	No	1.5	348.162	0
164689	Dipotassium malate			C4H4K2O5	C(C(C(=O)[O-])O)C(=O)[O-].[K+].[K+]	SVICABYXKQIXBM-UHFFFAOYSA-L	Yes	NA	209.933	0
145934	Propylmethylenedioxyindene			C13H14O2	CCCC1=CC2=CC3=C(C=C2C1)OCO3	SAFNVXVYZAWNNO-UHFFFAOYSA-N	No	3.4	202.099	0
2392	HOECHST 33258			C25H24N6O	CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O	INAAIJLSXJJHOZ-UHFFFAOYSA-N	No	4	424.201	0
5313816	PC8			C24H49NO8P+	CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC	YHIXRNNWDBPKPW-JOCHJYFZSA-O	No	4.9	510.32	1
6438363	cholesteryl linoleyl ether			C45H78O	CCCCCC=CCC=CCCCCCCCCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	UAYDLSJURWSSII-IAFFPZISSA-N	No	16.3	634.605	0
18660836	beta-Hydroxynorvaline			C5H11NO3	CCC(C(C(=O)O)N)O	LGVJIYCMHMKTPB-BKLSDQPFSA-N	No	-2.4	133.074	0
164953	pNP-TMP			C16H18N3O10P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3=CC=C(C=C3)[N+](=O)[O-])O	RWOAVOYBVRQNIZ-BFHYXJOUSA-N	No	-0.6	443.073	0
129634722	luminol-peroxide			C8H5N3O4	C1=CC2=C(C(=C1)N)C(=O)N3N(C2=O)OO3	QHBSANCOKKFDPU-UHFFFAOYSA-N	No	0.7	207.028	0
78318	Phenylmethanesulfonamide			C7H9NO2S	C1=CC=C(C=C1)CS(=O)(=O)N	ABOYDMHGKWRPFD-UHFFFAOYSA-N	No	0.1	171.035	0
9957090	Acotiamide hydrochloride			C21H31ClN4O5S	CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C.Cl	VQEKQYLTAIVCBW-UHFFFAOYSA-N	Yes	NA	486.17	0
101813545	Acetyltrimoprostil			C25H40O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)C)OC(=O)C	QJTQYLVQNAWNEB-CBRWUREXSA-N	No	5.3	420.288	0
4340360	des-Tyr1-|A-Endorphin			C74H122N18O25S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CN	YQEWLSJJOSZFHG-UHFFFAOYSA-N	No	-9.6	1694.855	0
19994053	42150-25-4			C2H4N4S	CN1NC(=S)N=N1	RLRIYDBAFPKSRC-UHFFFAOYSA-N	No	1.2	116.016	0
40418818	3-monoiodothyronine			C15H14INO4	C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CC(C(=O)[O-])[NH3+])I	SXQVOFSDWXYIRP-ZDUSSCGKSA-N	No	1.1	398.997	0
126243	2-Nitro-5-carbamylthiobenzoic acid			C8H6N2O5S	C1=CC(=C(C=C1SC(=O)N)C(=O)O)[N+](=O)[O-]	MKJSYUAWCFCTKL-UHFFFAOYSA-N	No	1.2	242	0
54239802	thyroxine iodide			C15H10I5NO3	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)I)N	QPEUGGRCQCJCHH-LBPRGKRZSA-N	No	5.7	886.588	0
5490353	delta Sleep-inducing peptide, N-tyr-			C44H57N11O17	CC(C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)N	FIACQFGFKGJQKN-WYVOQXBESA-N	No	-6	1011.393	0
367656	81777-40-4			C5H9BrO3	CC(=O)OCCOCBr	AOWRRNLQOFCITG-UHFFFAOYSA-N	No	0.8	195.974	0
19432203	13353-01-0			CI2O	C(=O)(I)I	RVIQSSNDHKQZHH-UHFFFAOYSA-N	No	1.7	281.804	0
51712	pramiracetam	D08405		C14H27N3O2	CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C	ZULJGOSFKWFVRX-UHFFFAOYSA-N	No	0.8	269.21	0
87987742	benzocycloheptathiophene			C13H10S	C1C=C2C3=CC=CC=CC3=CC=C2S1	JWHDENUPJBYDPO-UHFFFAOYSA-N	No	2.9	198.05	0
9568	Orphenadrine hydrochloride	D02599		C18H24ClNO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C.Cl	UQZKYYIKWZOKKD-UHFFFAOYSA-N	Yes	NA	305.155	0
37825	Ciclazindol	D03486		C17H15ClN2O	C1CN=C2C(C3=CC=CC=C3N2C1)(C4=CC(=CC=C4)Cl)O	VKQDZNZTPGLGFD-UHFFFAOYSA-N	No	2.6	298.087	0
3084667	Ciclazindol hydrochloride			C17H16Cl2N2O	C1CN=C2C(C3=CC=CC=C3N2C1)(C4=CC(=CC=C4)Cl)O.Cl	CVTGQABRWAXYMD-UHFFFAOYSA-N	Yes	NA	334.064	0
92185	S-Ethyl-L-cysteine			C5H11NO2S	CCSCC(C(=O)O)N	ULXKXLZEOGLCRJ-BYPYZUCNSA-N	No	-2.3	149.051	0
4610750	97170-10-0			C5H11NO3S	C(CSCC(C(=O)O)N)O	MWFRVMDVLYIXJF-UHFFFAOYSA-N	No	-3.4	165.046	0
325907	NSC295496			C6H12ClNO2S	C(CSCC(C(=O)O)N)CCl	DNGOYQQAFTXKQI-UHFFFAOYSA-N	No	-1.8	197.028	0
86289556	Argiprestocin			C43H67N15O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	OXDZADMCOWPSOC-NGKUKZMSSA-N	No	-5.1	1049.454	0
14046	Bucrilate	D03172		C8H11NO2	CC(C)COC(=O)C(=C)C#N	QRWOVIRDHQJFDB-UHFFFAOYSA-N	No	2.2	153.079	0
140467	n-Butoxy radical			C4H9O	CCCC[O]	QOOQLKSEGVNYLA-UHFFFAOYSA-N	No	0.9	73.065	0
5280564	tiglyl-CoA		HMDB0002054	C26H42N7O17P3S	CC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	PMWATMXOQQZNBX-APMDNKNFSA-N	No	-4.4	849.157	0
37247	2,4,6-TRICHLOROBIPHENYL			C12H7Cl3	C1=CC=C(C=C1)C2=C(C=C(C=C2Cl)Cl)Cl	MTLMVEWEYZFYTH-UHFFFAOYSA-N	No	5.7	255.961	0
165565	Cerium(III) oxalate	D07103		C6Ce2O12	C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Ce+3].[Ce+3]	ZMZNLKYXLARXFY-UHFFFAOYSA-H	Yes	NA	543.75	0
92212	4687-94-9			C27H32O8	CC(C)(C1=CC=C(C=C1)OCC(COC(=O)C=C)O)C2=CC=C(C=C2)OCC(COC(=O)C=C)O	VZTQQYMRXDUHDO-UHFFFAOYSA-N	No	4.4	484.21	0
20401	5-Methoxyindole-2-carboxylic acid			C10H9NO3	COC1=CC2=C(C=C1)NC(=C2)C(=O)O	YEBJVSLNUMZXRJ-UHFFFAOYSA-N	No	2.3	191.058	0
3081529	Dineca			C12H14N8O8	CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O[N+](=O)[O-])O[N+](=O)[O-]	CHMXERRSDPKARP-BSFVXNEUSA-N	No	-0.2	398.093	0
135415612	9-(3,4-Dihydroxybutyl)guanine			C9H13N5O3	C1=NC2=C(N1CCC(CO)O)N=C(NC2=O)N	QOVUZUCXPAZXDZ-UHFFFAOYSA-N	No	-2.1	239.102	0
135433410	9-(4-Hydroxybutyl)guanine			C9H13N5O2	C1=NC2=C(N1CCCCO)N=C(NC2=O)N	DVQJDXCYEPGOCF-UHFFFAOYSA-N	No	-1.2	223.107	0
74505	Methyltriphenylphosphonium bromide			C19H18BrP	C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]	LSEFCHWGJNHZNT-UHFFFAOYSA-M	Yes	NA	356.033	0
129689564	25-dihydroxycalciferol			C28H44O3	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)(O)O)O)C	YRYCSIGHPLVYMJ-CQPSJEPFSA-N	No	5.5	428.329	0
38037	AROCLOR 1016			C12H7Cl3	C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl	RIBGNAJQTOXRDK-UHFFFAOYSA-N	No	5.8	255.961	0
40146	Picobenzide			C15H16N2O	CC1=CC(=CC(=C1)C(=O)NCC2=CC=NC=C2)C	JROSDBYIFZWPBP-UHFFFAOYSA-N	No	2.4	240.126	0
6992506	Glu-ala		HMDB0003764	C8H14N2O5	CC(C(=O)O)NC(=O)C(CCC(=O)O)N	JZDHUJAFXGNDSB-WHFBIAKZSA-N	No	-3.8	218.09	0
66719	Naphthol AS			C17H13NO2	C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2O	JFGQHAHJWJBOPD-UHFFFAOYSA-N	No	4.5	263.095	0
14075	Ethylenesulfate			C2H4O4S	C1COS(=O)(=O)O1	ZPFAVCIQZKRBGF-UHFFFAOYSA-N	No	-0.5	123.983	0
16846	PROPYL BENZOATE		HMDB0031761	C10H12O2	CCCOC(=O)C1=CC=CC=C1	UDEWPOVQBGFNGE-UHFFFAOYSA-N	No	3	164.084	0
90477755	SUC-VAL-PRO-PHE-SBZL			C30H37N3O6S	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)SCC3=CC=CC=C3)NC(=O)CCC(=O)O	ZKVZGVIFRVJQGE-DPZBCOQUSA-N	No	3.7	567.24	0
67779	Benzenesulfonyl fluoride			C6H5FO2S	C1=CC=C(C=C1)S(=O)(=O)F	IDIPWEYIBKUDNY-UHFFFAOYSA-N	No	1	159.999	0
6917745	Tomoxiprole			C21H20N2O	CC(C)N1C2=C(C3=CC=CC=C3C=C2)N=C1C4=CC=C(C=C4)OC	XVDXNSRMHBAVAX-UHFFFAOYSA-N	No	5	316.158	0
453205	G-CDS			C48H80O112S24	C(C1C2C(C(C(O1)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(OC(C(C4OS(=O)(=O)O)OS(=O)(=O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC6C(OC(C(C6OS(=O)(=O)O)OS(=O)(=O)O)OC7C(OC(C(C7OS(=O)(=O)O)OS(=O)(=O)O)OC8C(OC(C(C8OS(=O)(=O)O)OS(=O)(=O)O)OC9C(OC(O2)C(C9OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O	VHPVZEYUFNJLJZ-UHFFFAOYSA-N	No	-26.4	3217.382	0
121946	Tyr-pro-phe-pro-gly-pro-ile			C41H55N7O9	CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)CNC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)N	RKYJTDSQXOMDAD-JKXTZXEVSA-N	No	-0.2	789.406	0
126671	Tyr-pro-gly-pro-phe-pro-ile			C41H55N7O9	CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)CNC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)N	LQLSYASVDUKPRI-JKXTZXEVSA-N	No	-0.2	789.406	0
6580	Chloroacetamide			C2H4ClNO	C(C(=O)N)Cl	VXIVSQZSERGHQP-UHFFFAOYSA-N	No	-0.5	92.998	0
15745046	2,3-Dihydro-1H-benzo[d]imidazole			C7H8N2	C1NC2=CC=CC=C2N1	MXMZCLLIUQEKSN-UHFFFAOYSA-N	No	1.8	120.069	0
8360	1,3-DICHLORO-5,5-DIMETHYLHYDANTOIN			C5H6Cl2N2O2	CC1(C(=O)N(C(=O)N1Cl)Cl)C	KEQGZUUPPQEDPF-UHFFFAOYSA-N	No	1.1	195.981	0
61130	Myrtenal	C11939	HMDB0035250	C10H14O	CC1(C2CC=C(C1C2)C=O)C	KMRMUZKLFIEVAO-UHFFFAOYSA-N	No	2.1	150.104	0
10582	Myrtenol	C11938	HMDB0035100	C10H16O	CC1(C2CC=C(C1C2)CO)C	RXBQNMWIQKOSCS-UHFFFAOYSA-N	No	1.6	152.12	0
133649	19-Oic-doc			C21H28O5	CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C(=O)O	RUPOMAOZPOVHQZ-XYNCURNNSA-N	No	2.1	360.194	0
8054	2-Methoxyethyl acetate			C5H10O3	CC(=O)OCCOC	XLLIQLLCWZCATF-UHFFFAOYSA-N	No	0	118.063	0
7946	1-Methoxy-2-propyl acetate			C6H12O3	CC(COC)OC(=O)C	LLHKCFNBLRBOGN-UHFFFAOYSA-N	No	0.4	132.079	0
11137081	N-methylnitrone			C2H5NO	C[N+](=C)[O-]	ADCROEZEFWMOOY-UHFFFAOYSA-N	No	0.9	59.037	0
160217	BRN 0888258			C11H11N3O3-2	CC1=C([N+](C2=CC=CC=C2N1[O-])([O-])[O-])C=NC	ZIWMTUVGHYHQQN-UHFFFAOYSA-N	No	0.2	233.08	-2
68328	3-oxopentanedioic acid		HMDB0013701	C5H6O5	C(C(=O)CC(=O)O)C(=O)O	OXTNCQMOKLOUAM-UHFFFAOYSA-N	No	-0.7	146.022	0
6571	Chloroacetone			C3H5ClO	CC(=O)CCl	BULLHNJGPPOUOX-UHFFFAOYSA-N	No	0.6	92.003	0
54675785	methacycline	"C07654;D04972"		C22H22N2O8	CN(C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O	XIYOPDCBBDCGOE-IWVLMIASSA-N	No	0.3	442.138	0
73455027	lysine amine			C6H15N3O2	C(CCN)CC(C(=O)ON)N	GLKLZLPABBUQND-UHFFFAOYSA-N	No	-1.4	161.116	0
135471343	Inosine analog			C12H14N4O2	C1C=CC(CC1CO)N2C=NC3=C2N=CNC3=O	OVCSHIOTYGDOAG-BDAKNGLRSA-N	No	0.2	246.112	0
145953	DK-118			C17H28BrNO	CCCN(CCC)C1CCC2=C(C1)C=CC(=C2O)C.Br	LJTLZOOYTANTDN-UHFFFAOYSA-N	Yes	NA	341.135	0
3106	N,N-di-n-propyldopamine			C14H23NO2	CCCN(CCC)CCC1=CC(=C(C=C1)O)O	LMYSNFBROWBKMB-UHFFFAOYSA-N	No	1.8	237.173	0
6438670	IFPG			C24H30O5	CCCCCCC(C#CC1C(CC2C1CC(=CC3=CC(=CC=C3)C(=O)O)O2)O)O	SHLMYINSZJENNN-CPNJWEJPSA-N	No	4.3	398.209	0
135405018	Acyclovir triphosphate			C8H14N5O12P3	C1=NC2=C(N1COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N	AYWLSIKEOSXJLA-UHFFFAOYSA-N	No	-5.2	464.985	0
102302470	Monodesmethylpromethazine			C17H19NS	CCC(C)CC1=C2C(=CC=C1)SC3=CC=CC=C3N2	GAGFGMMUFGKYSY-UHFFFAOYSA-N	No	5.7	269.124	0
4940	propiomazine	"C07405;D02361"	HMDB0014915	C20H24N2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C	UVOIBTBFPOZKGP-UHFFFAOYSA-N	No	4.8	340.161	0
138508	4,5-Octanedione			C8H14O2	CCCC(=O)C(=O)CCC	XYZAPOXYXNIBEU-UHFFFAOYSA-N	No	1.2	142.099	0
6565	2,3-Dichloropropene			C3H4Cl2	C=C(CCl)Cl	FALCMQXTWHPRIH-UHFFFAOYSA-N	No	1.9	109.969	0
7191	Benzyl nicotinate	"C12865;D01419"		C13H11NO2	C1=CC=C(C=C1)COC(=O)C2=CN=CC=C2	KVYGGMBOZFWZBQ-UHFFFAOYSA-N	No	2.4	213.079	0
568890	3-phenylpyrrolidine-2,5-dione			C10H9NO2	C1C(C(=O)NC1=O)C2=CC=CC=C2	FVSWNQYFMNGPLF-UHFFFAOYSA-N	No	0.7	175.063	0
81893	1-(2-chlorophenyl)pyrrolidine-2,5-dione			C10H8ClNO2	C1CC(=O)N(C1=O)C2=CC=CC=C2Cl	UMGWUNFBSMBOSA-UHFFFAOYSA-N	No	0.6	209.024	0
6437387	1,24-Dihydroxyvitamin D3			C27H44O3	CC(C)C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	BJYLYJCXYAMOFT-RRXOBRNQSA-N	No	5.3	416.329	0
108018	N-Chlorotaurine			C2H6ClNO3S	C(CS(=O)(=O)O)NCl	NMMHHSLZJLPMEG-UHFFFAOYSA-N	No	-3.3	158.976	0
76939	Dichloramine			Cl2HN	N(Cl)Cl	JSYGRUBHOCKMGQ-UHFFFAOYSA-N	No	1.4	84.949	0
16738	Fenitrooxone			C9H12NO6P	CC1=C(C=CC(=C1)OP(=O)(OC)OC)[N+](=O)[O-]	MJNAIAPNXYJWCT-UHFFFAOYSA-N	No	1.7	261.04	0
5287891	Chlorocruorin			C33H32N4O5	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=CO)C(=N5)C=C1N2)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C	POTJEWVOMCSKSL-JCECGTHESA-N	No	1	564.237	0
129729876	tetraiodo-l-tyrosyl-l-tyrosine			C18H16I4N2O5	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CC2=C(C(=C(C(=C2I)I)O)I)I)N)O	GXNJMAXYEOUBJO-QWRGUYRKSA-N	No	0.6	847.724	0
3084150	Sodium pyrophosphate decahydrate			H20Na4O17P2	O.O.O.O.O.O.O.O.O.O.[O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]	VZWGHDYJGOMEKT-UHFFFAOYSA-J	Yes	NA	445.977	0
3080772	4-Azido-L-phenylalanine			C9H10N4O2	C1=CC(=CC=C1CC(C(=O)O)N)N=[N+]=[N-]	NEMHIKRLROONTL-QMMMGPOBSA-N	No	-0.2	206.08	0
134825809	Thr-Leu-Asp-Pro-Glu-Arg-Leu-Gly-Arg			C44H77N15O15	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)N	CGVVNIFHOLAGDD-FDFXPSBOSA-N	No	-6.9	1055.572	0
68802	Pirlindole	D08392		C15H18N2	CC1=CC2=C(C=C1)N3CCNC4C3=C2CCC4	IWVRVEIKCBFZNF-UHFFFAOYSA-N	No	2.3	226.147	0
28397	Dimepheptanol			C21H29NO	CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O	QIRAYNIFEOXSPW-UHFFFAOYSA-N	No	3.7	311.225	0
202981	Preparation II			C21H33N2O7P	CCN(CC)CCN1C(=O)C2=CC=CC=C2C3(C1=O)CC(OC(C3)C)C.OP(=O)(O)O	OFQCQIGMURIECL-UHFFFAOYSA-N	Yes	NA	456.203	0
54753	BROMADOLINE			C15H21BrN2O	CN(C)C1CCCCC1NC(=O)C2=CC=C(C=C2)Br	UFDJFJYMMIZKLG-KBPBESRZSA-N	No	3.3	324.084	0
7818	1,4-Dimethylpiperazine			C6H14N2	CN1CCN(CC1)C	RXYPXQSKLGGKOL-UHFFFAOYSA-N	No	-0.4	114.116	0
6435403	BROMADOLINE MALEATE			C19H25BrN2O5	CN(C)C1CCCCC1NC(=O)C2=CC=C(C=C2)Br.C(=CC(=O)O)C(=O)O	XHCXKGFNPZETQY-YHPCKPBFSA-N	Yes	NA	440.095	0
5282403	bencyclane fumarate	D01197		C23H35NO5	CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2.C(=CC(=O)O)C(=O)O	LSTKNZAMFRGXCG-WLHGVMLRSA-N	Yes	NA	405.252	0
162938	7-Hydroxyflumequine			C14H12FNO4	CC1CC(C2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O)O	JTYQHEUSQWIRBH-UHFFFAOYSA-N	No	1.8	277.075	0
11583399	Temocillin disodium salt	D08567		C16H16N2Na2O7S2	CC1(C(N2C(S1)C(C2=O)(NC(=O)C(C3=CSC=C3)C(=O)[O-])OC)C(=O)[O-])C.[Na+].[Na+]	MRGCZDWBFFUEES-CWBCWDDISA-L	Yes	NA	458.019	0
66934384	prednisolone alcohol			C21H28O6	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=CC(=O)C34C)O)O	VEZFNPPAJBFRPE-JWMJEUPZSA-N	No	1.2	376.189	0
11726	MANGANESE CARBONATE			CMnO3	C(=O)([O-])[O-].[Mn+2]	XMWCXZJXESXBBY-UHFFFAOYSA-L	Yes	NA	114.923	0
7296	METHYLCYCLOPENTANE		HMDB0031542	C6H12	CC1CCCC1	GDOPTJXRTPNYNR-UHFFFAOYSA-N	No	3.4	84.094	0
14345476	80265-04-9			C18H21NO8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C	QCTHLCFVVACBSA-FGTAOJJYSA-N	No	-0.8	379.127	0
134295	MODF		HMDB0060831	C15H19F3N2O3	C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F	FVJPPEWHZCSTAC-UHFFFAOYSA-N	No	2.3	332.135	0
27774	2,2,4,6-Tetramethylmelamine			C7H14N6	CNC1=NC(=NC(=N1)N(C)C)NC	SXPIROLPYODZEU-UHFFFAOYSA-N	No	1.7	182.128	0
99951	Ascochlorin			C23H29ClO4	CC1CCC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)C	SETVRSKZJJWOPA-UHFFFAOYSA-N	No	6.2	404.175	0
160567	Bis(2,4,6-trichlorophenyl) oxalate			C14H4Cl6O4	C1=C(C=C(C(=C1Cl)OC(=O)C(=O)OC2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl	GEVPIWPYWJZSPR-UHFFFAOYSA-N	No	7.3	447.821	0
9357	Seignette salt			C4H4KNaO6	C(C(C(=O)[O-])O)(C(=O)[O-])O.[Na+].[K+]	LJCNRYVRMXRIQR-OLXYHTOASA-L	Yes	NA	209.954	0
444998	Asp-Tyr-Met-Gly-Trp-Met-Asp-Phe-NH2			C49H62N10O13S2	CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)O)N	OIXQINQYMGNCII-YRVFCXMDSA-N	No	-2	1062.394	0
192800	N(6)-Monobutyryladenosine			C14H19N5O5	CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O	NFFYGAVXFCQEOT-FRJWGUMJSA-N	No	-0.9	337.139	0
92758	1-Chloro-1,2,2-trifluoroethane			C2H2ClF3	C(C(F)Cl)(F)F	FWAQVJAOVDYHAF-UHFFFAOYSA-N	No	2.2	117.98	0
10440485	CHEMBL266571			C41H67N11O7	CC(C)CC(C(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC	CPFQZWHHAOAIFM-YTTLQHOZSA-N	No	-0.5	825.522	0
12998164	3h-indole-3-propanoic acid,a-amino-			C11H12N2O2	C1=CC=C2C(=C1)C(C=N2)CC(C(=O)O)N	RDTOURARQPNLFK-UHFFFAOYSA-N	No	-2.2	204.09	0
9576927	Epo 45			C22H29N3O3	C1CC2CC1C(C2C=NNC(=O)NC3=CC=CC=C3)CC=CCCCC(=O)O	QAGIQKFINYERQA-PIPMBJLUSA-N	No	3.9	383.221	0
6439069	Azo analog II			C20H32N2O3	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)N=N2)O	XBVVXCYNLAIXKD-WTKFZEAQSA-N	No	3.8	348.241	0
3052566	5-Hydroxydiclofenac		HMDB0060542	C14H11Cl2NO3	C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl	VNQURRWYKFZKJZ-UHFFFAOYSA-N	No	3.9	311.012	0
40791	17471-10-2		HMDB0060535	C16H19NO	CNCCOC(C1=CC=CC=C1)C2=CC=CC=C2	AGSLYHYWLYGAOU-UHFFFAOYSA-N	No	2.8	241.147	0
146390	4-(Maleimido)benzophenone			C17H11NO3	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N3C(=O)C=CC3=O	OZIZEXQRIOURIJ-UHFFFAOYSA-N	No	2.4	277.074	0
10025840	15beta-Hydroxycyproterone acetate			C24H29ClO5	CC(=O)C1(CC(C2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O)OC(=O)C	HRANPRDGABOKNQ-XHLVMSDXSA-N	No	2.7	432.17	0
125624	Monoacetoacetin			C7H14O6	CC(=O)CC(=O)O.C(C(CO)O)O	RMSNKXILWAAGDS-UHFFFAOYSA-N	Yes	NA	194.079	0
196479	2-(4-amino-6-chloro-5-oxohexyl)guanidine			C7H15ClN4O	C(CC(C(=O)CCl)N)CN=C(N)N	VNDNKFJKUBLYQB-UHFFFAOYSA-N	No	-1.1	206.093	0
4427	Tosyllysyl chloromethane			C14H21ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCN)C(=O)CCl	RDFCSSHDJSZMTQ-UHFFFAOYSA-N	No	1.8	332.096	0
127612	Deisopropylindecainide			C17H18N2O	C1=CC=C2C(=C1)C3=CC=CC=C3C2(CCCN)C(=O)N	NZMHPKUOEWBREH-UHFFFAOYSA-N	No	1.7	266.142	0
73961	Glutamic acid diethyl ester			C9H17NO4	CCOC(=O)CCC(C(=O)OCC)N	HERPVHLYIHBEFW-ZETCQYMHSA-N	No	0.2	203.116	0
36853	Cetyl GABA			C20H41NO2	CCCCCCCCCCCCCCCCOC(=O)CCCN	FQZPXSRKCOWUEI-UHFFFAOYSA-N	No	7.1	327.314	0
100923388	ribulose bisphosphate			C5H8O9P2-4	C(CC(=O)COP(=O)([O-])[O-])COP(=O)([O-])[O-]	YVXJFBYIWZLYQR-UHFFFAOYSA-J	No	-3.6	273.964	-4
603946	3-Amino-4-methyl-6-phenylpyridazine			C11H11N3	CC1=CC(=NN=C1N)C2=CC=CC=C2	JZUHYRSDTPCHRR-UHFFFAOYSA-N	No	1.5	185.095	0
71258	Moxiraprine			C17H22N4O2	CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=C(C=C3)O	ADRHYFBXMFKHDO-UHFFFAOYSA-N	No	1.7	314.174	0
6410621	CM 30490			C17H22N4O2	CC1=CC(=NN=C1NCC[N+]2(CCOCC2)[O-])C3=CC=CC=C3	VVOSLVILPVVRLB-UHFFFAOYSA-N	No	1.5	314.174	0
169446	HEMATOPORPHYRIN IX DIMETHYL ESTER			C36H42N4O6	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)OC)C)C(=C3C)CCC(=O)OC)C(C)O	LOXJDOVVTYSVAS-UHFFFAOYSA-N	No	2.8	626.31	0
67503	2,1,3-Benzoselenadiazole			C6H4N2Se	C1=CC2=N[Se]N=C2C=C1	AYTPIVIDHMVGSX-UHFFFAOYSA-N	No	NA	183.954	0
97339	3-Methyltriazolophthalazine			C10H8N4	CC1=NN=C2N1N=CC3=CC=CC=C32	HAADZFBBHXCGLW-UHFFFAOYSA-N	No	1.4	184.075	0
115249	1010-93-1			C6H7N3O4	CC1=NC=C(N1CC(=O)O)[N+](=O)[O-]	RVEGZXNRNWUYKI-UHFFFAOYSA-N	No	-0.2	185.044	0
74215	2-(4-Hydroxyphenylazo)benzoic acid			C13H10N2O3	C1=CC=C(C(=C1)C(=O)O)N=NC2=CC=C(C=C2)O	DWQOTEPNRWVUDA-UHFFFAOYSA-N	No	2.9	242.069	0
160736	4165-32-6			C5H9NO2S	CC1NC(CS1)C(=O)O	FHTPNEYXMGZOSH-UHFFFAOYSA-N	No	-1.9	147.035	0
38777	TRIAZINATE			C23H31ClN6O5S	CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC=CC(=C3)C(=O)N(C)C)Cl)N)N)C	HKPVIFTWECXNPY-UHFFFAOYSA-N	Yes	NA	538.177	0
64840	Baker's Antifol			C23H31FN6O6S2	CCS(=O)(=O)O.CC1=C(C=CC(=C1)NC(=O)CCC2=CC=C(C=C2)N3C(=NC(=NC3(C)C)N)N)S(=O)(=O)F	OGONXIUGGALDIV-UHFFFAOYSA-N	Yes	NA	570.173	0
17434	MECARBAM	C18661	HMDB0031800	C10H20NO5PS2	CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC	KLGMSAOQDHLCOS-UHFFFAOYSA-N	No	2.4	329.052	0
191958	SC 31448			C28H48O2	CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(CCC(C)(C)C)O	SWBPHHNEYRLOHW-GLWMUCOJSA-N	No	7.4	416.365	0
26001	Aminoethyl nitrate			C2H6N2O3	C(CO[N+](=O)[O-])N	KZTZJUQNSSLNAG-UHFFFAOYSA-N	No	-0.4	106.038	0
18049	2,5-HEXANEDIOL			C6H14O2	CC(CCC(C)O)O	OHMBHFSEKCCCBW-UHFFFAOYSA-N	No	0.4	118.099	0
2723704	N-METHYLTHIOUREA			C2H6N2S	CNC(=S)N	KQJQICVXLJTWQD-UHFFFAOYSA-N	No	-0.7	90.025	0
437082	1,4-butanediphosphonic acid			C4H12O6P2	C(CCP(=O)(O)O)CP(=O)(O)O	JKTORXLUQLQJCM-UHFFFAOYSA-N	No	-2.7	218.011	0
443753	calcium pantothenate	"C12276;D01082"		C18H32CaN2O10	CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]	FAPWYRCQGJNNSJ-UBKPKTQASA-L	Yes	NA	476.168	0
6443211	Tilsuprost			C20H33NO4S	CCCCCC(C=CC1C(CC2C1CC(=N2)SCCCC(=O)OC)O)O	TUOQTRVLPKMMDB-KNAQOGQBSA-N	No	2.5	383.213	0
10713	DICHLOROMETHOTREXATE			C20H20Cl2N8O5	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)NC(CCC(=O)O)C(=O)O)Cl	MCEHFIXEKNKSRW-LBPRGKRZSA-N	No	-0.1	522.093	0
71387	Clobetasone	D07717		C22H26ClFO4	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(=O)CC2(C1(C(=O)CCl)O)C)F)C	XXIFVOHLGBURIG-OZCCCYNHSA-N	No	2.6	408.15	0
71386	clobetasone butyrate	D01273		C26H32ClFO5	CCCC(=O)OC1(C(CC2C1(CC(=O)C3(C2CCC4=CC(=O)C=CC43C)F)C)C)C(=O)CCl	FBRAWBYQGRLCEK-AVVSTMBFSA-N	No	3.8	478.192	0
32264	C 541			C17H18ClN3O3	C[NH+](C)CCN1C2=C(C(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C31.[Cl-]	ICVYXSNFICICLY-UHFFFAOYSA-N	Yes	NA	347.104	0
9963283	D-Phe-Cys-Phe-D-Trp-Lys-Thr-Cys-Thr-NH2			C49H67N11O10S2	CC(C(C(=O)N)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N)O	LMGQNSYFSJEHKE-WNIOSIORSA-N	No	0.1	1033.451	0
20193	Quinacrine mustard dihydrochloride			C23H30Cl5N3O	CC(CCCN(CCCl)CCCl)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.Cl.Cl	JETDZFFCRPFPDH-UHFFFAOYSA-N	Yes	NA	541.08	0
124514	beta-Cct			C16H16N2O2	CC(C)(C)OC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	FVFFDKKTXYVCCW-UHFFFAOYSA-N	No	3.5	268.121	0
128602	Biolf-70			C23H24ClN5O3	C1=CC=C(C=C1)COCC(COCC2=CC=CC=C2)OCN3C=NC4=C3N=C(N=C4Cl)N	ZXJUDIFIAGSPQH-UHFFFAOYSA-N	No	3.3	453.157	0
129670817	succinyl concanavalin			C24H28N10O10	CC1=CN(C(=O)N(C1=O)C(=O)CCC(=O)N2C(=O)C(=CN(C2=O)C3CC(C(O3)CO)N=[N+]=[N-])C)C4CC(C(O4)CO)N=[N+]=[N-]	XHZLMNOPXNUQGI-MBLGUKAXSA-N	No	-0.3	616.199	0
9565	GLYMIDINE		HMDB0015461	C13H15N3O4S	COCCOC1=CN=C(N=C1)NS(=O)(=O)C2=CC=CC=C2	QFWPJPIVLCBXFJ-UHFFFAOYSA-N	No	0.9	309.078	0
129721139	1,4,5,6,8-pentaazaacenaphthylene			C7H3N5	C1=C2C=NC3=NC=NC(=C23)N=N1	ASRSCRCODCTZBP-UHFFFAOYSA-N	No	-0.7	157.039	0
125354	AC1L2OGB			C12H18ClN3O	CC(=O)NC1=CC=CC(=C1)N2CCNCC2.Cl	LHWOEYJRFSVSDG-UHFFFAOYSA-N	Yes	NA	255.114	0
71796	Penethamate Hydriodide			C22H32IN3O4S	CCN(CC)CCOC(=O)C1C(SC2N1C(=O)C2NC(=O)CC3=CC=CC=C3)(C)C.I	XWRCFDRXQPRCCO-FLQNVMKHSA-N	Yes	NA	561.116	0
1224	BUTACLAMOL			C25H31NO	CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O	ZZJYIKPMDIWRSN-UHFFFAOYSA-N	No	5	361.241	0
77337	2-Nitrophenylacetic acid			C8H7NO4	C1=CC=C(C(=C1)CC(=O)O)[N+](=O)[O-]	WMUZDBZPDLHUMW-UHFFFAOYSA-N	No	1.6	181.038	0
76523	3086-91-7		HMDB0060761	C7H7ClN2O4S	C1=C(C(=CC(=C1S(=O)(=O)N)Cl)N)C(=O)O	QQLJBZFXGDHSRU-UHFFFAOYSA-N	No	0.5	249.982	0
124688	8-Hydroxycarteolol		HMDB0060990	C16H24N2O4	CC(C)(C)NCC(COC1=C2CCC(=O)NC2=C(C=C1)O)O	TVZJLAKRXHGVOK-UHFFFAOYSA-N	No	0.6	308.174	0
52320	H 197			C14H24ClN	CCC(C1=CC=C(C=C1)C)[NH+](CC)CC.[Cl-]	FVBNDSJRDAAUCT-UHFFFAOYSA-N	Yes	NA	241.16	0
23933	Neptunium			Np	[Np]	LFNLGNPSGWYGGD-UHFFFAOYSA-N	No	NA	237.048	0
23979	Curium			Cm	[Cm]	NIWWFAAXEMMFMS-UHFFFAOYSA-N	No	NA	247.07	0
53421	FOSTEDIL	D04260		C18H20NO3PS	CCOP(=O)(CC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)OCC	FVYRUSCZCWSFLT-UHFFFAOYSA-N	No	3.5	361.09	0
656593	Butropium			C28H38NO4+	CCCCOC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C	ALVDDLOWVXJXCD-SPRJYOCZSA-N	No	5	452.28	1
64702	Coliopan			C28H38BrNO4	CCCCOC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	JABDOYKGZCPHPX-KRXDYJDBSA-M	Yes	NA	531.198	0
76965368	Ociltide			C31H40N6O7S	C1CSC(=O)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(CCCCNC=O)NC(=O)C(CC3=CC=C(C=C3)O)N	RQBSKKBNALPMSL-QUMGSSFMSA-N	No	1.4	640.268	0
152988	Phenylisobutylhydrazine			C10H16N2	CC(C)CN(C1=CC=CC=C1)N	HSUSNSJWFXTONT-UHFFFAOYSA-N	No	2.6	164.131	0
161302	6-Demethylgriseofulvin		HMDB0041813	C16H15ClO6	CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)O)Cl)OC	SYNGDIBHUPXIQA-UHFFFAOYSA-N	No	1.9	338.056	0
54569	Benfluron			C21H19NO2	CN(C)CCOC1=CC2=C(C3=CC=CC=C31)C4=CC=CC=C4C2=O	IALAUUKEGMAATC-UHFFFAOYSA-N	No	4.3	317.142	0
9150	7H-Benzo[c]fluorene	C19344		C17H12	C1C2=C(C3=CC=CC=C31)C4=CC=CC=C4C=C2	FRIJWEQBTIZQMD-UHFFFAOYSA-N	No	5.7	216.094	0
7000	O-ANISIDINE	C19191		C7H9NO	COC1=CC=CC=C1N	VMPITZXILSNTON-UHFFFAOYSA-N	No	1.2	123.068	0
6917676	Triletide			C27H31N5O5	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)OC	ZHAGGRWTJXROKV-WXFUMESZSA-N	No	2.3	505.233	0
71136	Cianergoline			C19H22N4O	CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)N	LVMVXZOPCAMYHC-QOAXCGLXSA-N	No	1.8	322.179	0
3034757	2-THIOXOTHIAZOLIDINE-4-CARBOXYLIC ACID		HMDB0041280	C4H5NO2S2	C1C(NC(=S)S1)C(=O)O	SQUOCHQOQMZGQP-UHFFFAOYSA-N	No	0.5	162.976	0
12708735	Cismethrin			C22H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C	VEMKTZHHVJILDY-PMACEKPBSA-N	No	6.1	338.188	0
102046948	Peptide G			C38H59N9O16	CC(C(C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)N)O	XRBJVNQPDWTWIV-RQSAUIGHSA-N	No	-9.3	897.408	0
92660	4-Hydroxyclonidine		HMDB0060555	C9H9Cl2N3O	C1CN=C(N1)NC2=C(C=C(C=C2Cl)O)Cl	NTWBRPXHGAXREI-UHFFFAOYSA-N	No	1.5	245.012	0
68677	Isofezolac			C23H18N2O2	C1=CC=C(C=C1)C2=C(N(N=C2C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)O	LZRDDINFIHUVCX-UHFFFAOYSA-N	No	4.7	354.137	0
68548	Fenquizone	D04161		C14H12ClN3O3S	C1=CC=C(C=C1)C2NC3=CC(=C(C=C3C(=O)N2)S(=O)(=O)N)Cl	DBDTUXMDTSTPQZ-UHFFFAOYSA-N	No	1.8	337.029	0
12536356	Chlorethamide			C9H11ClN2O3S	CCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl	VDCJVYJTMXXSQV-UHFFFAOYSA-N	No	1.8	262.018	0
134501	Chlorisopropamide			C10H13ClN2O3S	CC(C)NC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl	PDOVTZKFRPAFHJ-UHFFFAOYSA-N	No	2	276.034	0
44152390	Forplix			C38H50O8	CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O.CC(=O)OC1CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C	ITARVNITFKUKEN-QSWYPBHSSA-N	Yes	NA	634.351	0
135398628	pppGpp			C10H12N5O20P5-6	C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)(O)[O-])O)N=C(NC2=O)N	KCPMACXZAITQAX-UUOKFMHZSA-H	No	-8.4	676.876	-6
135398636	ppGpp			C10H12N5O17P4-5	C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)[O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N=C(NC2=O)N	BUFLLCUFNHESEH-UUOKFMHZSA-I	No	-7.2	597.918	-5
11761	2,3-DINITROTOLUENE			C7H6N2O4	CC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-]	DYSXLQBUUOPLBB-UHFFFAOYSA-N	No	1.9	182.033	0
11880	2,4-DINITROBENZOIC ACID			C7H4N2O6	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O	ZIIGSRYPZWDGBT-UHFFFAOYSA-N	No	1.3	212.007	0
176633	97399-56-9			C19H29NO7	CC(C)NCC(COC1=CC=CC=C1OCC=C)O.C(CC(=O)O)C(=O)O	GOMXMZOKYQUWFX-UHFFFAOYSA-N	Yes	NA	383.194	0
9569594	(2E)-N-(2-ethylphenyl)-2-(hydroxyimino)acetamide			C10H12N2O2	CCC1=CC=CC=C1NC(=O)C=NO	NHBQYDKOSSXFOC-YRNVUSSQSA-N	No	2	192.09	0
5309446	Clemizole hydrochloride	D01705		C19H21Cl2N3	C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl.Cl	DNFMJYXRIMLMBZ-UHFFFAOYSA-N	Yes	NA	361.111	0
76617	5-Pentadecylresorcinol	C10809	HMDB0031009	C21H36O2	CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O	KVVSCMOUFCNCGX-UHFFFAOYSA-N	No	9	320.272	0
10285	Lepidine			C10H9N	CC1=CC=NC2=CC=CC=C12	MUDSDYNRBDKLGK-UHFFFAOYSA-N	No	2.6	143.073	0
135445058	Tisopurine	D07278		C5H4N4S	C1=NNC2=C1C(=S)N=CN2	PYAOPMWCFSVFOT-UHFFFAOYSA-N	No	0	152.016	0
135410303	Thiopurinol riboside			C10H12N4O4S	C1=NN(C2=C1C(=S)N=CN2)C3C(C(C(O3)CO)O)O	ZQNNJRBAYGYPHC-DAGMQNCNSA-N	No	-1.7	284.058	0
69594	Clofenamide	D01822		C6H7ClN2O4S2	C1=CC(=C(C=C1S(=O)(=O)N)S(=O)(=O)N)Cl	NENBAISIHCWPKP-UHFFFAOYSA-N	No	-0.7	269.954	0
57359400	CTK6D4397			C94H128N7O26P3S+2	CCCC=CC(=O)C1([C](OC(C1(C(=O)C=CCCC)OC(=O)C=CCCC)(C(=O)C=CCCC)N2C=NC3=C2N=CN=C3NC(=O)C)CO[P+](=O)O[P+](=O)OC(C([CH]C(=O)NCCC(=O)NCCSC(=O)C=CCCC)C(C(=O)C=CCCC)(C(=O)C=CCCC)C(=O)C=CCCC)(C(=O)C=CCCC)C(=O)C=CCCC)OP(=O)(OC(=O)C=CCCC)OC(=O)C=CCCC	AVUVAFVVVVXGDC-GONPCCDNSA-P	No	16.5	1896.788	2
39075	SPIROGERMANIUM			C17H36GeN2	CC[Ge]1(CCC2(CCN(C2)CCCN(C)C)CC1)CC	PWMYMKOUNYTVQN-UHFFFAOYSA-N	No	NA	342.209	0
101106	Meperidinic acid			C13H17NO2	CN1CCC(CC1)(C2=CC=CC=C2)C(=O)O	KHUPPYUUMRDAAX-UHFFFAOYSA-N	No	-0.5	219.126	0
19259	3627-45-0			C12H15NO2	C1CNCCC1(C2=CC=CC=C2)C(=O)O	DZZGGKPKWGPNJA-UHFFFAOYSA-N	No	-1	205.11	0
9883259	Molindone hydrochloride	D00796		C16H25ClN2O2	CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C.Cl	GQWNECFJGBQMBO-UHFFFAOYSA-N	Yes	NA	312.16	0
16960	Dexbrompheniramine		HMDB0014549	C16H19BrN2	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2	ZDIGNSYAACHWNL-HNNXBMFYSA-N	No	3.5	318.073	0
6433334	DEXBROMPHENIRAMINE MALEATE	D03704		C20H23BrN2O4	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O	SRGKFVAASLQVBO-DASCVMRKSA-N	Yes	NA	434.084	0
62945	Pseudoephedrine sulfate			C10H17NO5S	CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O	XVPDSDYVNYOVMP-KXNXZCPBSA-N	Yes	NA	263.083	0
15766	Pentachlorothioanisole			C7H3Cl5S	CSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl	LGZZJTIUEJNNKV-UHFFFAOYSA-N	No	5.6	295.837	0
159418	Ferroxdure			BaFe12O19	[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Ba+2]	HPYIMVBXZPJVBV-UHFFFAOYSA-N	Yes	NA	1113.028	0
47895	Iprofenin	D04607		C15H20N2O5	CC(C)C1=CC=C(C=C1)NC(=O)CN(CC(=O)O)CC(=O)O	FPTRWYHXARAFPO-UHFFFAOYSA-N	No	-0.8	308.137	0
43233	AZACONAZOLE	"D03023;C18701"		C12H11Cl2N3O2	C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	AKNQMEBLVAMSNZ-UHFFFAOYSA-N	No	2.3	299.023	0
7993	3-Dimethylaminopropylamine			C5H14N2	CN(C)CCCN	IUNMPGNGSSIWFP-UHFFFAOYSA-N	No	-0.3	102.116	0
5799	Triethylenemelamine	C07642		C9H12N6	C1CN1C2=NC(=NC(=N2)N3CC3)N4CC4	IUCJMVBFZDHPDX-UHFFFAOYSA-N	No	0.7	204.112	0
197216	AI 77B			C20H28N2O8	CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C(CC(=O)O)N)O)O	LOXFXXGTOVWWQV-YKRRISCLSA-N	No	-1.8	424.185	0
861	Rathyronine			C15H12I3NO4	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O	AUYYCJSJGJYCDS-UHFFFAOYSA-N	No	1.7	650.79	0
125224	5-FU N-glucuronide			C10H11FN2O8	C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)C(=O)O)O)O)O)F	LKZGKOYOKVWGFN-UQGZVRACSA-N	No	-2.4	306.05	0
135168	Denitronipradilol			C15H23NO4	CC(C)NCC(COC1=CC=CC2=C1OCC(C2)O)O	GEKRLAMHPJMGFS-UHFFFAOYSA-N	No	1	281.163	0
66162	77-08-7			C21H24O4	CC1(CC2(CC(C3=CC(=C(C=C32)O)O)(C)C)C4=CC(=C(C=C41)O)O)C	POFMQEVZKZVAPQ-UHFFFAOYSA-N	No	5.1	340.167	0
136460	L-Mannitol			C6H14O6	C(C(C(C(C(CO)O)O)O)O)O	FBPFZTCFMRRESA-BXKVDMCESA-N	No	-3.1	182.079	0
11355505	2,2,2-tris(hydroxymethyl)ethylamine			C5H13NO3	C(C(CO)(CO)CO)N	QHQZEEGNGSZBOL-UHFFFAOYSA-N	No	-2.7	135.09	0
71587080	Ciclosidomine hydrochloride			C13H21ClN4O3	C1CCC(CC1)C(=O)NC2=C[N+](=NO2)N3CCOCC3.[Cl-]	KWILRBFYPCZOID-UHFFFAOYSA-N	Yes	NA	316.13	0
12443168	SYDNONE			C2H2N2O2	C1=NNOC1=O	BIGWXAGEQONZGD-UHFFFAOYSA-N	No	0.4	86.012	0
38024	2,2',3,3',6,6'-HEXACHLOROBIPHENYL	C14369		C12H4Cl6	C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl	FZFUUSROAHKTTF-UHFFFAOYSA-N	No	7.1	359.841	0
122057	Deamido-trh			C16H21N5O5	C1CC(N(C1)C(=O)C(CC2C=NC=N2)NC(=O)C3CCC(=O)N3)C(=O)O	ADDJKOLVQCQUMT-LLTYBXMGSA-N	No	-2.3	363.154	0
7168	BENZANILIDE			C13H11NO	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2	ZVSKZLHKADLHSD-UHFFFAOYSA-N	No	2.6	197.084	0
6439584	Ro-22-6923			C25H40O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)C)OC(=O)C	QJTQYLVQNAWNEB-RGVWXMIZSA-N	No	5.3	420.288	0
129689391	N-maleoyl aminobutyric acid			C8H10N2O4	CCC(C(=O)O)NN1C(=O)C=CC1=O	QZZYMJYSCVVJKX-UHFFFAOYSA-N	No	-2.5	198.064	0
152638	Antibiotic MA 144M1			C42H55NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)N(C)C)O	CPUWOKRFRYWIHK-YAPFQWMQSA-N	No	3.8	813.357	0
152639	Antibiotic MA 144S1	C18635		C36H45NO13	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)N(C)C)O	DNZPQXXGAMXDHH-FCNQEGBTSA-N	No	2.9	699.289	0
159776	Aklavinone	C12424		C22H20O8	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O	RACGRCLGVYXIAO-YOKWENHESA-N	No	2.5	412.116	0
271300	7-Deoxyaklavinone			C22H20O7	CCC1(CCC2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O	INYMGFOOIHFPOO-UHFFFAOYSA-N	No	3.6	396.121	0
54075262	hydroxybenzylhydrazine			C7H10N2O	C1=CC=C(C=C1)CN(N)O	MJFVSNHXRYJOLC-UHFFFAOYSA-N	No	0.7	138.079	0
92967	O,O-Dimethyl malathion			C8H15O6PS2	COC(=O)CC(C(=O)OC)SP(=S)(OC)OC	GADZSMZOQMSZDT-UHFFFAOYSA-N	No	1.6	302.005	0
91562	Cefacetrile	D07629	HMDB0015484	C13H13N3O6S	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC#N)SC1)C(=O)O	RRYMAQUWDLIUPV-BXKDBHETSA-N	No	-0.5	339.053	0
62871	Perphenazine enanthate	D08342		C28H38ClN3O2S	CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	PWEGQJCIAMJJHC-UHFFFAOYSA-N	No	7.2	515.237	0
6729	Buclizine	"C07777;D07547"	HMDB0014498	C28H33ClN2	CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	MOYGZHXDRJNJEP-UHFFFAOYSA-N	No	7.1	432.233	0
65463	129-74-8	D02089		C28H35Cl3N2	CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl.Cl	SDBHDSZKNVDKNU-UHFFFAOYSA-N	Yes	NA	504.187	0
3642	hydrocortisone butyrate			C25H36O6	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	BMCQMVFGOVHVNG-UHFFFAOYSA-N	No	3.2	432.251	0
14844402	Rhodamine 101			C32H31ClN2O3	C1CC2=C3C(=C4C(=C2)C(=C5C=C6CCC[N+]7=C6C(=C5O4)CCC7)C8=CC=CC=C8C(=O)O)CCCN3C1.[Cl-]	ANORACDFPHMJSX-UHFFFAOYSA-N	Yes	NA	526.202	0
44120135	82344-98-7			C33H29N3O3S	C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C(C36C7=C(C=C(C=C7)N=C=S)C(=O)O6)C=C8CCCN9C8=C5CCC9	SGAOZXGJGQEBHA-UHFFFAOYSA-N	No	7.3	547.193	0
124815	MO beta DG			C10H16O8	CC1(OCC2C(O1)C(C(C(O2)OC)O)O)C(=O)O	ZDZVLEQWFATHTF-VGMWHSNUSA-N	No	-1.8	264.085	0
26177	13674-87-8			C9H15Cl6O4P	C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl	ASLWPAWFJZFCKF-UHFFFAOYSA-N	No	3.3	429.881	0
124589	AC1L3YPS			C17H29N3	CCC(CC)(C(C)N)N1CCN(CC1)C2=CC=CC=C2	VHCQYCOPMWVUQB-UHFFFAOYSA-N	No	3	275.236	0
26030	Gold trichloride			AuCl3	Cl[Au](Cl)Cl	RJHLTVSLYWWTEF-UHFFFAOYSA-K	No	NA	301.873	0
19831830	OXAZOLO[5,4-B]PYRIDINE			C6H4N2O	C1=CC2=C(N=C1)OC=N2	BFPLMTPHDFFMTG-UHFFFAOYSA-N	No	1	120.032	0
40821	Fendosal	D04145		C25H19NO3	C1CC2=C(C=C(N2C3=CC(=C(C=C3)O)C(=O)O)C4=CC=CC=C4)C5=CC=CC=C51	HAWWPSYXSLJRBO-UHFFFAOYSA-N	No	5.7	381.136	0
129714825	edta fluoride			C10H15FN2O8	C(CN(CC(=O)O)CC(=O)OF)N(CC(=O)O)CC(=O)O	VABRFKKAHBZNHC-UHFFFAOYSA-N	No	-5	310.081	0
21680727	benzylpenicilloate			C16H18N2O5S-2	CC1(C(NC(S1)C(C(=O)[O-])NC(=O)CC2=CC=CC=C2)C(=O)[O-])C	HCYWNSXLUZRKJX-RWMBFGLXSA-L	No	0.2	350.094	-2
168024	Benzylpenicilloyl-n-propylamine			C19H25N3O3S	CCCNC(=O)C1C(SC2N1C(=O)C2NC(=O)CC3=CC=CC=C3)(C)C	MMBUCVYZVWXLFW-RVKKMQEKSA-N	No	2.5	375.162	0
8427	Dichlorprop	C11020		C9H8Cl2O3	CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl	MZHCENGPTKEIGP-UHFFFAOYSA-N	No	3.4	233.985	0
4432	Deca-Durabolin			C28H44O3	CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C	JKWKMORAXJQQSR-UHFFFAOYSA-N	No	7.3	428.329	0
23702788	Imipenem + Cilastatin			C28H42N5NaO9S2	CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)[O-])C.[Na+]	VEVHCKVFLWYWCN-KJWPAVRRSA-M	Yes	NA	679.232	0
71587286	Technetium tc-99m lidofenin			C14H16N2O6Tc	CC1=C(C(=CC=C1)C)NC(=O)CN(CC(=O)[O-])CC(=O)[O-].[O-2].[Tc+4]	XHYOYWJTPCXJLF-UHFFFAOYSA-L	Yes	NA	406.008	0
99345	Musettamycin			C36H45NO14	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)N(C)C)O	PXKJRTZJMGPOGS-YBVXKORNSA-N	No	3.1	715.284	0
167969	21179-18-0			C22H20O8	CCC1(CCC2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O	IJRICRPCKTYENC-HTAPYJJXSA-N	No	3.8	412.116	0
120369	Cyclacidin			C22H16O7	CCC1=C(C2=CC3=C(C(=C2C=C1)O)C(=O)C4=C(C=CC(=C4C3=O)O)O)C(=O)OC	DIAOGWYBBJCPAD-UHFFFAOYSA-N	No	4.8	392.09	0
18474370	3,4-DICHLORO-2-NITROPHENOL			C6H3Cl2NO3	C1=CC(=C(C(=C1O)[N+](=O)[O-])Cl)Cl	AXQJTBIZHUSQNN-UHFFFAOYSA-N	No	3.2	206.949	0
163528	Mopidralazine hydrochloride			C14H20ClN5O	CC1=CC=C(N1NC2=NN=C(C=C2)N3CCOCC3)C.Cl	IHQNCEYNGSNDAD-UHFFFAOYSA-N	Yes	NA	309.136	0
427890	Phenylmethanediol			C7H8O2	C1=CC=C(C=C1)C(O)O	SNGARVZXPNQWEY-UHFFFAOYSA-N	No	0.5	124.052	0
9577332	Oxime V			C9H13NO2	COCC1=CCC(=CC1)C=NO	LNTHQBNSXNQPPZ-UXBLZVDNSA-N	No	0.8	167.095	0
11605	1,3-CYCLOHEXADIENE			C6H8	C1CC=CC=C1	MGNZXYYWBUKAII-UHFFFAOYSA-N	No	2.5	80.063	0
9703	Procarbazine hydrochloride	"C07376;D00478"		C12H20ClN3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl	DERJYEZSLHIUKF-UHFFFAOYSA-N	Yes	NA	257.129	0
146400	UNII-59WUH214OG			C12H15ClN2O2	COC1=C(C=C2C=CN=C(CC2=C1)N)OC.Cl	UCLAWHFDUTWUSU-UHFFFAOYSA-N	Yes	NA	254.082	0
24176	Paromomycin I			C23H45N5O14	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	UOZODPSAJZTQNH-QGSSWKKLSA-N	No	-8.7	615.296	0
3029499	Tetraminol			C14H21NO4	COC1=C2CC(C(CC2=C(C=C1)OC)O)NCCO	PRAIAOIMWAAPRN-UHFFFAOYSA-N	No	0.5	267.147	0
5702134	145-13-1			C21H32O2	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	ORNBQBCIOKFOEO-WPVPORHCSA-N	No	4.2	316.24	0
54680694	Transcycline			C27H33N3O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O	IKQRPFTXKQQLJF-VQCPGFMQSA-N	No	-0.9	527.227	0
72208326	MK-936			C49H74O14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COCC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	GVWIWZFXCGTSLL-MSTMYQEVSA-N	No	4	886.508	0
3036953	Edikron			C20H20Br2O2	CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(=C(C(=O)O)Br)Br	VJHYTULURZUAAF-VHEBQXMUSA-N	No	6.6	451.981	0
3037080	1-Thiocarbamoyl-2-imidazolidinone			C4H7N3OS	C1CN(C(=O)N1)C(=S)N	ILJCBKGAZSIGIH-UHFFFAOYSA-N	No	-0.3	145.031	0
39328	PRANOLIUM CHLORIDE	D05596		C18H26ClNO2	CC(C)[N+](C)(C)CC(COC1=CC=CC2=CC=CC=C21)O.[Cl-]	LJZCWOISXLZEEU-UHFFFAOYSA-M	Yes	NA	323.165	0
3034684	51526-59-1			C13H25N3O2PS	CC1(CC(CC(N1[O])(C)C)OP(=S)(N2CC2)N3CC3)C	FVJAYYLRCWCMMR-UHFFFAOYSA-N	No	2.5	318.141	0
86585896	sodium bicarbonate water			CH3NaO4	C(=O)(O)[O-].O.[Na+]	XHFLOLLMZOTPSM-UHFFFAOYSA-M	Yes	NA	101.993	0
2781	Meclastine			C21H26ClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C	YNNUSGIPVFPVBX-UHFFFAOYSA-N	No	5	343.17	0
24847753	Win-35197-2			C19H25NO2	CCC1CN(C2C(C1C3=C(C2=O)C=CC(=C3)O)C)CC4CC4	MOXLMXQSFOOZDO-LRZWGVSWSA-N	No	3.7	299.189	0
16746587	N-Allylnormetazocine hydrochloride			C17H24ClNO	CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O.Cl	ZTGMHFIGNYXMJV-LQCMQXQBSA-N	Yes	NA	293.155	0
5486802	naloxazone			C19H23N3O3	C=CCN1CCC23C4C(=NN)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	XQQRNWNMEFUSMN-YSMUJFHHSA-N	No	2	341.174	0
6436006	Zimelidine dihydrochloride			C16H19BrCl2N2	CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2.Cl.Cl	CXGURXWCQYHDIR-ULPVBNQHSA-N	Yes	NA	388.011	0
6917785	Glunicate			C36H28N6O10	C1=CC(=CN=C1)C(=O)NC2C(C(C(OC2OC(=O)C3=CN=CC=C3)COC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6	ZLNMZWDQJJAEAM-QPBDZWBWSA-N	No	2.1	704.187	0
129629246	glucosamine phosphate			C6H10NO9P	C(C1C(C2(C3(C(O1)(OP(=O)(O2)O3)O)N)O)O)O	UAKOMFWRKQMLPT-KJVHCLOMSA-N	No	-4.3	271.009	0
22272175	Benzene, monohydrate			C6H8O	C1=CC=CC=C1.O	VEFXTGTZJOWDOF-UHFFFAOYSA-N	Yes	NA	96.058	0
19086689	n-acetylaminosalicylic acid			C9H9NO4	CC(=O)NOC1=CC=CC=C1C(=O)O	ZGIBSKHPEMBBCT-UHFFFAOYSA-N	No	1.1	195.053	0
9811784	CHEBI:23965			C18H24O2	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	VOXZDWNPVJITMN-WKUFJEKOSA-N	No	4	272.178	0
3036168	Ko-3290			C19H25N3O3	CC(C)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C#C)O)C#N	OPEGAEBRVGIBAS-UHFFFAOYSA-N	No	1.5	343.19	0
3085424	Eseroline salicylate			C20H24N2O4	CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C.C1=CC=C(C(=C1)C(=O)O)O	PKOSEEVRKBWPEY-KZCZEQIWSA-N	Yes	NA	356.174	0
14651092	2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid			C10H11ClN2O3	CN(C)C(=O)NC1=CC(=C(C=C1)C(=O)O)Cl	RXKVDCNQFKONLD-UHFFFAOYSA-N	No	1.4	242.046	0
87193119	diphosphoglucuronic acid			C6H12O13P2	C(=O)C(C(C(C(C(=O)O)O)O)O)OP(=O)(O)OP(=O)(O)O	CHFARGCSMZFGRG-QTBDOELSSA-N	No	-5.4	353.975	0
123640	13-azaprostanoic acid			C19H37NO2	CCCCCCCNC1CCCC1CCCCCCC(=O)O	RZZNGDIYQSCFGK-ROUUACIJSA-N	No	3.4	311.282	0
4139	Methylene Blue cation			C16H18N3S+	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2	RBTBFTRPCNLSDE-UHFFFAOYSA-N	No	2.2	284.122	1
66542	4-Methoxy-1-naphthol		HMDB0032727	C11H10O2	COC1=CC=C(C2=CC=CC=C21)O	BOTGCZBEERTTDQ-UHFFFAOYSA-N	No	3.3	174.068	0
135407143	Abmfpp			C10H7BrFN3O	C1=CC(=CC(=C1)F)C2=C(C(=O)NC(=N2)N)Br	LOQWIXAMWLMCQY-UHFFFAOYSA-N	No	1.3	282.976	0
72752	Nuclear Fast Red			C14H9NO7S	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)O)O	AMXZGMCPHWGQGT-UHFFFAOYSA-N	No	1.9	335.01	0
52542	Cimoxatone	D02581		C19H18N2O4	COCC1CN(C(=O)O1)C2=CC=C(C=C2)OCC3=CC=CC(=C3)C#N	MVVJINIUPYKZHR-UHFFFAOYSA-N	No	2.6	338.127	0
7789	12-Hydroxystearic acid		HMDB0061706	C18H36O3	CCCCCCC(CCCCCCCCCCC(=O)O)O	ULQISTXYYBZJSJ-UHFFFAOYSA-N	No	6.5	300.266	0
135201	Phe-pro-arg-cha			C27H37Cl2N7O6	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(=O)C(CCCN=C(N)N)NC3=CC(=C(C=C3)O)C(=O)O.Cl.Cl	QAFVSHNTKNYPID-WOSURGFKSA-N	Yes	NA	625.218	0
2723787	Sodium tetraphenylborate			C24H20BNa	[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Na+]	HFSRCEJMTLMDLI-UHFFFAOYSA-N	Yes	NA	342.156	0
11421	1,2-Benzoquinone	C02351	HMDB0012133	C6H4O2	C1=CC(=O)C(=O)C=C1	WOAHJDHKFWSLKE-UHFFFAOYSA-N	No	0.4	108.021	0
129689940	zinc iminodiacetate			C4H7NO4Zn	C(C(=O)O)NCC(=O)O.[Zn]	XUWGWGJSDSUWEJ-UHFFFAOYSA-N	Yes	NA	196.967	0
16211419	BROMOSULPHALEIN			C20H8Br4Na2O10S2	C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)S(=O)(=O)[O-])C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O)S(=O)(=O)[O-])O.[Na+].[Na+]	HXUITPQMHVLBNV-LIYVDSPJSA-L	Yes	NA	837.605	0
77067	Tripropylmethylammonium			C10H24IN	CCC[N+](C)(CCC)CCC.[I-]	UARUINOVQHEYKN-UHFFFAOYSA-M	Yes	NA	285.095	0
5916	54-88-6			C15H17N3	CC1=C(C=CC(=C1)N(C)C)N=NC2=CC=CC=C2	QXTOLYZIJUDOIT-UHFFFAOYSA-N	No	4.2	239.142	0
134826023	NH2-Thr-Asp-Tyr-Gly-Lys-Asp-Leu-Met-Glu-Lys			C51H82N12O19S	CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)N	MQZBHWPQLJCYMZ-BZQKYSNZSA-N	No	-10.4	1198.554	0
499987	Guanidine sulfate			CH7N3O4S	C(=N)(N)N.OS(=O)(=O)O	ZZTURJAZCMUWEP-UHFFFAOYSA-N	Yes	NA	157.016	0
2724684	Guanidine acetate			C3H9N3O2	CC(=O)O.C(=N)(N)N	DXTIKTAIYCJTII-UHFFFAOYSA-N	Yes	NA	119.069	0
9352	304-28-9			C17H16N2O2	CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)NC(=O)C	XBZBRCVCSVLJJZ-UHFFFAOYSA-N	No	2.4	280.121	0
70789199	Methacyclin		HMDB0015066	C22H22N2O8	CN(C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=O)C(C1=O)C(=O)N)O)O)O	MAKUINLSDCHLMJ-LKTMJOCVSA-N	No	0.1	442.138	0
135423666	Pyridine-2-aldoxime			C6H6N2O	C1=CC=NC(=C1)C=NO	MTFJSAGADRTKCI-VMPITWQZSA-N	No	0.7	122.048	0
129635	WR 194965			C21H28ClNO	CC(C)(C)C1=CC(=C(C(=C1)C2=CC=C(C=C2)Cl)O)CNC(C)(C)C	QXEUTSONLCRQHV-UHFFFAOYSA-N	No	6.4	345.186	0
128907	p-Hydroxyfentiazac			C17H12ClNO3S	C1=CC(=CC=C1C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl)O	DJNVULSXUFPTJJ-UHFFFAOYSA-N	No	4.8	345.023	0
5284472	Triprolidine HCL	D01782		C19H25ClN2O	CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl	CUZMOIXUFHOLLN-UMVVUDSKSA-N	Yes	NA	332.166	0
101607770	Cyclosporin T			C61H109N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	NPEONIHYDZZZGH-WKHWYDSQSA-N	No	7.3	1187.826	0
28690	CICLOFENAZINE			C23H26F3N3S	C1CC1N2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)C(F)(F)F	NPYDSZQCCSLZPP-UHFFFAOYSA-N	No	5.6	433.18	0
44188	TIFLAMIZOLE			C17H10F6N2O2S	C1=CC(=CC=C1C2=C(N=C(N2)S(=O)(=O)C(C(F)F)(F)F)C3=CC=C(C=C3)F)F	XUOAKFNMJMYKBY-UHFFFAOYSA-N	No	4.8	420.037	0
169306	pyrimidine-4-carboxylic acid			C5H4N2O2	C1=CN=CN=C1C(=O)O	YPOXGDJGKBXRFP-UHFFFAOYSA-N	No	0	124.027	0
164772	1003-40-3			C5H7ClN2	C1=CN=CC=C1N.Cl	CBFZWGRQXZYRRR-UHFFFAOYSA-N	Yes	NA	130.03	0
25154	CADMIUM NITRATE			CdN2O6	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Cd+2]	XIEPJMXMMWZAAV-UHFFFAOYSA-N	Yes	NA	237.879	0
123920	7,8-dichloro-1,2,3,4-tetrahydroisoquinoline			C9H9Cl2N	C1CNCC2=C1C=CC(=C2Cl)Cl	WFPUBEDBBOGGIQ-UHFFFAOYSA-N	No	2.6	201.011	0
1215	1-(2,3-dichlorophenyl)ethanamine			C8H9Cl2N	CC(C1=C(C(=CC=C1)Cl)Cl)N	CZJMQTZQSNUDNV-UHFFFAOYSA-N	No	2.4	189.011	0
24495	CALCIUM PHYTATE			C6H6Ca6O24P6	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]	WPEXVRDUEAJUGY-UHFFFAOYSA-B	Yes	NA	887.543	0
657220	Diethylstilbestrol dipropionate			C24H28O4	CCC(=C(CC)C1=CC=C(C=C1)OC(=O)CC)C2=CC=C(C=C2)OC(=O)CC	VZMLEMYJUIIHNF-QURGRASLSA-N	No	6.2	380.199	0
24203253	Diisopropyl flurophosphate			C6H14FO3P	CCOCP(=O)(COCC)F	KEWLCECWOZTPIE-UHFFFAOYSA-N	No	0.6	184.066	0
131292	FR-35447			C15H14ClN3O	C1CN=C(N1)NC2=C(C=CC(=C2)Cl)OC3=CC=CC=C3	UFCDPYGBFLIOIS-UHFFFAOYSA-N	No	2.8	287.083	0
2724360	AFLATOXIN B2	C16753		C17H14O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1	WWSYXEZEXMQWHT-WNWIJWBNSA-N	No	1.3	314.079	0
8239	Isoprenaline sulphate			C22H36N2O10S	CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O	ZOLBALGTFCCTJF-UHFFFAOYSA-N	Yes	NA	520.209	0
3034762	Indium Oxine			C27H18InN3O3	C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.[In+3]	AEGSYIKLTCZUEZ-UHFFFAOYSA-K	Yes	NA	547.039	0
442195	Cephaeline	C09390		C28H38N2O4	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC	DTGZHCFJNDAHEN-OZEXIGSWSA-N	No	4.4	466.283	0
458593	2-guanidinobutanoic acid			C5H11N3O2	CCC(C(=O)O)N=C(N)N	GSPZXGHHFDORDC-UHFFFAOYSA-N	No	-0.6	145.085	0
67486	9H-Pyrido[2,3-b]indole			C11H8N2	C1=CC=C2C(=C1)C3=C(N2)N=CC=C3	BPMFPOGUJAAYHL-UHFFFAOYSA-N	No	2.9	168.069	0
68715	Fenirofibrate			C17H17ClO4	CC(C)(C(=O)O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O	ASDCLYXOQCGHNT-UHFFFAOYSA-N	No	3.4	320.082	0
24638	CHLOROSULFONIC ACID			ClHO3S	OS(=O)(=O)Cl	XTHPWXDJESJLNJ-UHFFFAOYSA-N	No	-0.1	115.933	0
6782	DIISOBUTYL PHTHALATE	C15205	HMDB0013835	C16H22O4	CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C	MGWAVDBGNNKXQV-UHFFFAOYSA-N	No	4.1	278.152	0
129675192	succinylaminoimidazole			C7H8N4O2	C1CC(=O)N(C1=O)NN2C=CN=C2	XUUWNJOUMIRUAX-UHFFFAOYSA-N	No	-0.5	180.065	0
129651888	succinylaminoimidazole carboxamide			C8H9N5O3	C1CC(=O)N(C1=O)NN2C=CN=C2C(=O)N	SEXVKBABCFHDTR-UHFFFAOYSA-N	No	-0.7	223.071	0
70726	Glutarimide	C07275		C5H7NO2	C1CC(=O)NC(=O)C1	KNCYXPMJDCCGSJ-UHFFFAOYSA-N	No	-0.7	113.048	0
84381	3-Iminoisoindolinone			C8H6N2O	C1=CC=C2C(=C1)C(=NC2=O)N	MMBYJYAFFGKUDC-UHFFFAOYSA-N	No	0.4	146.048	0
133305	79928-22-6			C13H16N2	CC1=C(C(=CC=C1)C)CCC2=CN=CN2	WRAZSLKGTVFTSN-UHFFFAOYSA-N	No	3	200.131	0
10313357	2-(4-carbamimidoylphenyl)acetic Acid			C9H10N2O2	C1=CC(=CC=C1CC(=O)O)C(=N)N	SSGFEOFDJDCDCI-UHFFFAOYSA-N	No	0.6	178.074	0
5461067	trans-vaccenate			C18H33O2-	CCCCCCC=CCCCCCCCCCC(=O)[O-]	UWHZIFQPPBDJPM-BQYQJAHWSA-M	No	7.9	281.248	-1
2724411	Malachite Green Oxalate			C52H54N4O12	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O.C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O	CNYGFPPAGUCRIC-UHFFFAOYSA-L	Yes	NA	926.374	0
36457	Araminum			C13H19NO8	CC(C(C1=CC(=CC=C1)O)O)N.C(C(C(=O)O)O)(C(=O)O)O	VENXSELNXQXCNT-LREBCSMRSA-N	Yes	NA	317.111	0
5360316	Calcium bromide	C13189		Br2Ca	[Ca+2].[Br-].[Br-]	WGEFECGEFUFIQW-UHFFFAOYSA-L	Yes	NA	199.797	0
189028	2-methyl-3-oxopentanoic acid		HMDB0000408	C6H10O3	CCC(=O)C(C)C(=O)O	QTLYPQZWYOHATR-UHFFFAOYSA-N	No	0.7	130.063	0
6437831	Rinasek			C29H39Cl2N3O	CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.CC(C(C1=CC=CC=C1)O)NC.Cl.Cl	CNBCKNGTUYBXON-PLLJCRPXSA-N	Yes	NA	515.247	0
92850	Cholesteryl chloride			C27H45Cl	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)Cl)C)C	OTVRYZXVVMZHHW-DPAQBDIFSA-N	No	9.8	404.321	0
6328620	Trimethyltin hydroxide			C3H11OSn	C[Sn](C)C.O	UABRYPURASNHRO-UHFFFAOYSA-N	Yes	NA	182.983	0
39974	Tiamenidine	D06125		C8H10ClN3S	CC1=CSC(=C1NC2=NCCN2)Cl	CVWILQHZFWRYPB-UHFFFAOYSA-N	No	1.6	215.028	0
10080372	MFCD01741928			FeNi	[Fe].[Ni]	UGKDIUIOSMUOAW-UHFFFAOYSA-N	Yes	NA	113.87	0
73266	5-Diazouracil	C14480		C4H2N4O2	C1=C(C(=O)NC(=N1)[O-])[N+]#N	XFLJNCDBYCPPTE-UHFFFAOYSA-N	No	0.9	138.018	0
156692	Tyr-D-Trp-Ala-Trp-D-Phe-NH2			C43H46N8O6	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)N	JFMKMZZAVDKJAH-QFGZHHBCSA-N	No	3.4	770.354	0
44219	Aspegic	D07580		C15H22N2O6	CC(=O)OC1=CC=CC=C1C(=O)[O-].C(CC[NH3+])CC(C(=O)O)N	JJBCTCGUOQYZHK-UHFFFAOYSA-N	Yes	NA	326.148	0
9883997	17434-81-0			C10H14N5O6P	C1C(OC(C1O)N2C=NC3=C2N=CN=C3N)COP(=O)(O)O	XKFCKNDXVMFENB-BAJZRUMYSA-N	No	-2.3	331.068	0
137264	1939-27-1			C11H12F3NO	CC(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F	GETMKVRSDFVVHL-UHFFFAOYSA-N	No	3.6	231.087	0
211456	N-Oxyde de nicotine dichlorhydrate			C10H16Cl2N2O	CN1CCCC1C2=C[N+](=CC=C2)[O-].Cl.Cl	GYMFEHNHIVEQAS-XRIOVQLTSA-N	Yes	NA	250.064	0
15384	3-Hydroxyphenyltrimethylammonium			C9H14NO+	C[N+](C)(C)C1=CC(=CC=C1)O	CSKWZSUBRGLJBC-UHFFFAOYSA-O	No	1.5	152.108	1
101109838	Alprozolam			C17H13ClN4	CC1N=NC2=CN=C(C3=C(N12)C=CC(=C3)Cl)C4=CC=CC=C4	MMHDSZFHPDKTOC-UHFFFAOYSA-N	No	4.5	308.083	0
129628183	Pregnenetriol			C21H34O3	CC12CCCCC1CCC3C2CCC4(C3CCC4=CC(O)(O)O)C	OFUIIMGQJFSXIE-ZAUVMOETSA-N	No	4.9	334.251	0
77157	3608-67-1			C20H23NO3	CN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	UGYPGJCVNPPUPE-UHFFFAOYSA-N	No	3.2	325.168	0
3026219	AC1MHGWZ			C17H29ClN2O	CCCCCCNCC(=O)NC1=C(C=C(C=C1C)C)C.Cl	KROCAGZBNDAXON-UHFFFAOYSA-N	Yes	NA	312.197	0
9859211	methoxyphenamine hydrochloride	D01635		C11H18ClNO	CC(CC1=CC=CC=C1OC)NC.Cl	FGSJNNQVSUVTPW-UHFFFAOYSA-N	Yes	NA	215.108	0
139377	Methylboronic acid			CH5BO2	B(C)(O)O	KTMKRRPZPWUYKK-UHFFFAOYSA-N	No	NA	60.038	0
24846366	Superphosphate			CaH6O8P2+2	OP(=O)(O)O.OP(=O)(O)O.[Ca+2]	YYRMJZQKEFZXMX-UHFFFAOYSA-N	Yes	NA	235.916	2
23675735	132-27-4	C19298		C12H9NaO	C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+]	KSQXVLVXUFHGJQ-UHFFFAOYSA-M	Yes	NA	192.055	0
138404	Cyclopropanone			C3H4O	C1CC1=O	VBBRYJMZLIYUJQ-UHFFFAOYSA-N	No	-0.3	56.026	0
64231231	Desmethylalimemazine			C17H20N2S	CC(CNC)CN1C2=CC=CC=C2SC3=CC=CC=C31	NCLWFOLZGWILNT-UHFFFAOYSA-N	No	4.2	284.135	0
441236	Trimeprazine tartrate	D02245		C40H50N4O6S2	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C.CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C.C(C(C(=O)O)O)(C(=O)O)O	AJZJIYUOOJLBAU-CEAXSRTFSA-N	Yes	NA	746.317	0
20441	4408-64-4			C5H9NO4	CN(CC(=O)O)CC(=O)O	XWSGEVNYFYKXCP-UHFFFAOYSA-N	No	-3.3	147.053	0
50979	Quinidine N-oxide			C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[N+]3(CC4C=C)[O-])O	WVDIZKMXQMCCAA-CNWBUJQCSA-N	No	2.9	340.179	0
13217486	3-hydroxyquinidine			C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O	BSRUJCFCZKMFMB-LGWHJFRWSA-N	No	1.8	340.179	0
87480158	hydroxyethylene diphosphonate			C2H4O6P2+2	C1C(O[P+](=O)O[P+](=O)O1)O	OMMLOBPKNLXXGL-UHFFFAOYSA-N	No	-1.1	185.948	2
121822	TNBT			C40H28Cl2N12O10	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)[N+](=O)[O-])OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=C(C=C8)[N+](=O)[O-].[Cl-].[Cl-]	VCESGVLABVSDRO-UHFFFAOYSA-L	Yes	NA	906.143	0
193536	HCETC		HMDB0006512	C6H11NO5S2	C(C(C(=O)O)N)SSCC(C(=O)O)O	MAFDYIDMXCXBRB-WUCPZUCCSA-N	No	-3.7	241.008	0
16143638	13-Nle-motilin			C121H190N34O35	CCCCC(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)CC)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(CC4=CC=CC=C4)N	KZRIHOQQFLDIGO-HYOAWBISSA-N	No	-13.2	2680.417	0
3043606	77502-96-6			C12H20N2	CC1=C(C=CC(=C1)N(C)C)CC(C)N	HFQMYSHATTXRTC-UHFFFAOYSA-N	No	2.2	192.163	0
123706	FLA 336			C12H20N2	CCC(C1=C(C=C(C=C1)N(C)C)C)N	RRHXDYJWVYFMKV-UHFFFAOYSA-N	No	2.2	192.163	0
19883	THIOPHOSPHORYL CHLORIDE			Cl3PS	P(=S)(Cl)(Cl)Cl	WQYSXVGEZYESBR-UHFFFAOYSA-N	No	3.5	167.852	0
69547	2,3,4,5,6-Pentafluorobenzamide			C7H2F5NO	C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)N	WPWWHXPRJFDTTJ-UHFFFAOYSA-N	No	1.3	211.006	0
98523	9-Carboxy-thc	C21903		C22H30O4	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O	UCONUSSAWGCZMV-HZPDHXFCSA-N	No	7	358.214	0
7153	MECOPROP	C18742		C10H11ClO3	CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O	WNTGYJSOUMFZEP-UHFFFAOYSA-N	No	3.1	214.04	0
146157	Ferene triazine			C16H10N4O2	C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=CO3)C4=CC=CO4	ILGVLLHYNIYCAR-UHFFFAOYSA-N	No	1.3	290.08	0
15052414	Pivalone	D06171		C26H38O5S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CSC(=O)C(C)(C)C)O)C)O	BISFDZNIUZIKJD-XDANTLIUSA-N	No	3.6	462.244	0
5283105	Carboprost Methylate	D03399		C22H38O5	CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)OC)O)O)O	QQCOAAFKJZXJFP-XAYIDPIISA-N	No	3.2	382.272	0
9846607	cis-Vitamin K1			C31H46O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C	MBWXNTAXLNYFJB-ODDKJFTJSA-N	No	10.9	450.35	0
200871	Piperazine, 1,4-bis((2-methoxyphenoxy)acetyl)-			C22H26N2O6	COC1=CC=CC=C1OCC(=O)N2CCN(CC2)C(=O)COC3=CC=CC=C3OC	AGTJUFFDJQCSAP-UHFFFAOYSA-N	No	2.3	414.179	0
107795	Miserotoxin	C08507		C9H17NO8	C(C[N+](=O)[O-])COC1C(C(C(C(O1)CO)O)O)O	JDJSHLXEHWCLEP-SYHAXYEDSA-N	No	-2	267.095	0
129774931	p-isopropyl-iminodiacetic acid			C7H11NO3	CC(C)CC(=O)C(=N)C(=O)O	VQYNVVZGKXZWFV-UHFFFAOYSA-N	No	1.5	157.074	0
5282738	2-Tetradecenoic acid		HMDB0010732	C14H26O2	CCCCCCCCCCCC=CC(=O)O	IBYFOBGPNPINBU-OUKQBFOZSA-N	No	5.9	226.193	0
20253554	dihydrobenzodiazepinone			C9H8N2O	C1=CC=C2C(=C1)C=CC(=O)NN2	XHPPBGZNBZMKNH-UHFFFAOYSA-N	No	1.7	160.064	0
129630552	fructose phosphate			C6H9O10P	C(C1(C(C(C2(C3(O1)OP(=O)(O2)O3)O)O)O)O)O	LYHUYUSFNUJUEQ-ABWTZNTESA-N	No	-4	271.993	0
6374	IODOFORM	"C13383;D01910"		CHI3	C(I)(I)I	OKJPEAGHQZHRQV-UHFFFAOYSA-N	No	2.7	393.721	0
8674	148-75-4			C10H8O7S2	C1=CC(=CC2=CC(=C(C=C21)O)S(=O)(=O)O)S(=O)(=O)O	USWINTIHFQKJTR-UHFFFAOYSA-N	No	0.9	303.971	0
160863	2-Deoxy-lyxo-hexose			C6H14O5	C(CO)C(C(C(CO)O)O)O	LWWIYCLYWKAKRR-HSUXUTPPSA-N	No	-2.6	166.084	0
47471	BUTOCONAZOLE NITRATE	"C08066;D00880"		C19H18Cl3N3O3S	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]	ZHPWRQIPPNZNML-UHFFFAOYSA-N	Yes	NA	473.013	0
104245	5-Ethyl-5-p-tolylbarbituric acid			C13H14N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)C	ZYJDWGKPBQDCBX-UHFFFAOYSA-N	No	1.8	246.1	0
6610230	2-O-Methyl-PAF (C)			C27H59NO6P+	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC	MHFRGQHAERHWKZ-HHHXNRCGSA-O	No	7.6	524.408	1
227456	gossypol-Acetic acid			C32H34O10	CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C.CC(=O)O	NIOHNDKHQHVLKA-UHFFFAOYSA-N	Yes	NA	578.215	0
16157	1-Phenylguanidine			C7H9N3	C1=CC=C(C=C1)N=C(N)N	QRJZGVVKGFIGLI-UHFFFAOYSA-N	No	0.5	135.08	0
9570757	cefmenoxime	D07641	HMDB0014412	C16H17N9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	HJJDBAOLQAWBMH-YCRCPZNHSA-N	No	0	511.051	0
6438866	Ro 09-0410			C19H20O5	CCOC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=C(C=C2)OC)O	IZRDKZYYVCGVRH-JXMROGBWSA-N	No	4.2	328.131	0
2501	1-Stearyl-2-O-acetyl-3-glyceryl phosphorylcholine			C28H58NO7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	ZXCIEWBDUAPBJF-UHFFFAOYSA-N	No	7.6	551.395	0
114918	Cinnabarinic acid	C05640	HMDB0004078	C14H8N2O6	C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)C(=O)O	FSBKJYLVDRVPTK-UHFFFAOYSA-N	No	0.8	300.038	0
128314	4-(S-Ethanol)-sulfido-cyclophosphamide			C9H19Cl2N2O3PS	C1COP(=O)(NC1SCCO)N(CCCl)CCCl	ONLNXYIUEGBZJG-UHFFFAOYSA-N	No	0.9	336.023	0
17142	Triglycidyl isocyanurate			C12H15N3O6	C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4	OUPZKGBUJRBPGC-UHFFFAOYSA-N	No	-1.5	297.096	0
9246	Cyclohexene oxide			C6H10O	C1CCC2C(C1)O2	ZWAJLVLEBYIOTI-UHFFFAOYSA-N	No	1.2	98.073	0
24622	Trichloropropane			C3H5Cl3	CCC(Cl)(Cl)Cl	AVGQTJUPLKNPQP-UHFFFAOYSA-N	No	3	145.946	0
92219	2-benzoyl-3-phenyloxirane		HMDB0141387	C15H12O2	C1=CC=C(C=C1)C2C(O2)C(=O)C3=CC=CC=C3	UQGMJZQVDNZRKT-UHFFFAOYSA-N	No	2.8	224.084	0
18609500	N-(p-Toluenesulfonyl)-L-phenylalanyl Chloromethyl Ketone			C18H18ClNO4S	CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)C(=O)CCl	PWTSKRNJCZOJQK-INIZCTEOSA-N	No	3.3	379.065	0
54396790	SCHEMBL311164			C11H12ClNO2	C1=CC=C(C=C1)CC(C(=O)C(=O)CCl)N	VKNYVLCEFQCZMF-VIFPVBQESA-N	No	1.3	225.056	0
24770	AHly			C15H17O9P	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O.OP(=O)(O)O	RLMSQWIGQNTPCF-UHFFFAOYSA-N	Yes	NA	372.061	0
14281	5-Iodocytosine			C4H4IN3O	C1=NC(=O)NC(=C1I)N	UFVWJVAMULFOMC-UHFFFAOYSA-N	No	-0.5	236.94	0
3963005	Isonicotinate			C6H4NO2-	C1=CN=CC=C1C(=O)[O-]	TWBYWOBDOCUKOW-UHFFFAOYSA-M	No	1	122.024	-1
12062	3,5-Diaminobenzoic acid			C7H8N2O2	C1=C(C=C(C=C1N)N)C(=O)O	UENRXLSRMCSUSN-UHFFFAOYSA-N	No	0.2	152.059	0
175533	Clofilium tosylate			C28H44ClNO3S	CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-]	MOQZYUUHIWPDQC-UHFFFAOYSA-M	Yes	NA	509.273	0
3003	Celestone			C22H29FO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C	UREBDLICKHMUKA-UHFFFAOYSA-N	No	1.9	392.2	0
13802	BETAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-QQLPIYHSSA-N	No	2.8	434.21	0
56840962	Celestone chronodose			C46H59F2Na2O13P	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CC(=O)C)O)C)O)F)C.CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]	JIWJMBWJUBGXRA-UIHQBSCNSA-L	Yes	NA	934.346	0
9567	MECLOQUALONE	D04877		C15H11ClN2O	CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Cl	SFITWQDBYUMAPS-UHFFFAOYSA-N	No	2.8	270.056	0
631219	6-beta-Naltrexol		HMDB0060784	C20H25NO4	C1CC1CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O	JLVNEHKORQFVQJ-UHFFFAOYSA-N	No	-0.4	343.178	0
87575098	SCHEMBL3791420			C53H70Cl2N14O15S2	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)C(C(=O)C(C(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CCC(=O)O)NS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C)Cl)Cl	VMVNHDKLNNGUGR-KAYHHFPNSA-N	No	0.8	1276.396	0
135457302	8-Mercaptoguanosine			C10H13N5O5S	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=S)O)O)O	KZELNMSPWPFAEB-UMMCILCDSA-N	No	-3	315.064	0
18218203	Gln-Asp			C9H15N3O6	C(CC(=O)N)C(C(=O)NC(CC(=O)O)C(=O)O)N	SSHIXEILTLPAQT-UHFFFAOYSA-N	No	-5.3	261.096	0
76219	Adenine hydrochloride			C5H6ClN5	C1=NC2=C(N1)C(=NC=N2)N.Cl	UQVDQSWZQXDUJB-UHFFFAOYSA-N	Yes	NA	171.031	0
19972	Mitomycin A	C21161		C16H19N3O6	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)OC	HYFMSAFINFJTFH-NGSRAFSJSA-N	No	0.3	349.127	0
96352	5-Hydroxy-pseudouric acid			C5H6N4O5	C1(=O)C(C(=O)NC(=O)N1)(NC(=O)N)O	JGGVSDWLHUVBIO-UHFFFAOYSA-N	No	-2.5	202.034	0
134879	85048-88-0			C4H6ClN3O4	C1(=O)C(C(=O)NC(=O)N1)(N)O.Cl	WNFMHWLCELFXJM-UHFFFAOYSA-N	Yes	NA	195.005	0
38089	pranolium			C18H26NO2+	CC(C)[N+](C)(C)CC(COC1=CC=CC2=CC=CC=C21)O	VOPWPUXOWBDNBN-UHFFFAOYSA-N	No	3.5	288.196	1
161208	PZ-Peptide			C38H52N10O8	CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)OCC3=CC=C(C=C3)N=NC4=CC=CC=C4	WLJYNHBZKOQNNI-BHSUFKTOSA-N	No	2.5	776.397	0
444109	H-Pro-Leu-OH			C11H20N2O3	CC(C)CC(C(=O)O)NC(=O)C1CCCN1	ZKQOUHVVXABNDG-IUCAKERBSA-N	No	-2.4	228.147	0
5503194	FPR A14			C23H20N2O5	COC1=C(C=CC(=C1)C=NNC(=O)C2=CC3=C(C=C2)OCO3)OCC4=CC=CC=C4	ULOKADSYVZOTTL-CFRMEGHHSA-N	No	4.1	404.137	0
51174	FLUTROLINE	D02662		C27H25F3N2O	C1CN(CC2=C1N(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F)CCCC(C5=CC=C(C=C5)F)O	OYGDOCFZQVGFIP-UHFFFAOYSA-N	No	5.4	450.192	0
54043873	arginine chloride			C6H13ClN4O	C(CC(C(=O)Cl)N)CN=C(N)N	LOFGQZYYARWABM-BYPYZUCNSA-N	No	-0.9	192.078	0
122132	6,7-Dihydroxy-2-dimethylaminotetralin			C12H17NO2	CN(C)C1CCC2=CC(=C(C=C2C1)O)O	JWLJBTDXCBIGBW-UHFFFAOYSA-N	No	2	207.126	0
134064	Rds-127			C17H27NO2	CCCN(CCC)C1CC2=C(C=CC(=C2C1)OC)OC	FPAHQTSJKYIURQ-UHFFFAOYSA-N	No	4.1	277.204	0
3032840	OCTABROMOBIPHENYL			C12H2Br8	C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br)Br	NDRKXFLZSRHAJE-UHFFFAOYSA-N	No	9.1	785.354	0
3035053	15-hydroxyicosatetraenoic acid			C20H32O3	CCCCCC(CCCCCC=CC=CC=CC=CC(=O)O)O	GQHZVWMHPQXBIA-UHFFFAOYSA-N	No	6	320.235	0
185896	3,5-dimethyl-1,3-oxazolidine-2,4-dione			C5H7NO3	CC1C(=O)N(C(=O)O1)C	PBZJGICLVHLSSJ-UHFFFAOYSA-N	No	-0.2	129.043	0
62867	Pipotiazine	D08385	HMDB0015558	C24H33N3O3S2	CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO	JOMHSQGEWSNUKU-UHFFFAOYSA-N	No	3.5	475.196	0
14773	BARIUM PEROXIDE			BaO2	[O-][O-].[Ba+2]	ZJRXSAYFZMGQFP-UHFFFAOYSA-N	Yes	NA	169.895	0
21406817	tributyrin triolein			C72H130O12	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC.CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	OCUKETYTXZXRIV-ONUIFWESSA-N	Yes	NA	1186.956	0
9547450	1,23,25-Trihydroxyvitamin D3		HMDB0062686	C27H44O4	CC(CC(CC(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	NHRGJVVEKNHIIE-KWJCNBFNSA-N	No	3.9	432.324	0
123902	79943-68-3			C54H84N12O14	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C4CCC(=O)N4	QXXBUXBKXUHVQH-FMTGAZOMSA-N	No	-1.9	1124.623	0
25863	Reactive Blue 4			C23H14Cl2N6O8S2	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)O)N	RTLULCVBFCRQKI-UHFFFAOYSA-N	No	4.7	635.969	0
3080846	Ethylphenidate			C15H21NO2	CCOC(=O)C(C1CCCCN1)C2=CC=CC=C2	AIVSIRYZIBXTMM-UHFFFAOYSA-N	No	0.6	247.157	0
65069	4-(2-Pyridylazo)resorcinol			C11H9N3O2	C1=CC=NC(=C1)N=NC2=C(C=C(C=C2)O)O	RJNYNDHYSJRRDW-UHFFFAOYSA-N	No	2.3	215.069	0
5497159	Diamorphine hydrochloride			C21H24ClNO5	CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CC[NH+]3C.[Cl-]	FZJYQGFGNHGSFX-PVQKIFDLSA-N	Yes	NA	405.134	0
68590	Metioprim	D05005		C14H18N4O2S	COC1=CC(=CC(=C1SC)OC)CC2=CN=C(N=C2N)N	HRZQMMXCASMDBP-UHFFFAOYSA-N	No	1.5	306.115	0
129901387	Imipenum			C14H21N3O4S	CC(C1(C(=O)N2C1(CC(=C2C(=O)O)SCCN=CN)C)C)O	KSOJPFRXBKLQAO-WZYXQFPFSA-N	No	-0.2	327.125	0
196235	K 4619			C16H37N5O13S2	CC(C1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN)O)N)N)N.OS(=O)(=O)O.OS(=O)(=O)O	GXEGVOVKMLSAJW-UHFFFAOYSA-N	Yes	NA	571.183	0
194399	Sporaricin A			C17H35N5O5	CC(C1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN)OC)N)N)N	VMUGJEXITMIYRW-UHFFFAOYSA-N	No	-3.5	389.264	0
115023	Netoxon			C22H28N4O5	CCN(CC)CC(CNC1=C2C=CC(=CC2=NC3=CC(=C(C=C31)OC)OC)[N+](=O)[O-])O	CUFPWHJUFXFYBJ-UHFFFAOYSA-N	No	3.4	428.206	0
66888644	nitronaphthalimide			C12H6N2O4	C1=CC2=C3C(=C1)C(=O)NC(=O)C3=C(C=C2)[N+](=O)[O-]	WVDRKFWRRXJDOA-UHFFFAOYSA-N	No	1.8	242.033	0
11957454	Alaproclate hydrochloride			C13H19Cl2NO2	CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N.Cl	OPAKSOWFKIUFNP-UHFFFAOYSA-N	Yes	NA	291.079	0
30233	2-Propoxyethyl acetate			C7H14O3	CCCOCCOC(=O)C	QMAQLCVJIYANPZ-UHFFFAOYSA-N	No	0.9	146.094	0
22146492	creatine-creatine phosphate			C8H21N6O8P	CN(CC(=O)O)C(=N)N.CN(CC(=O)O)C(=N)N.OP(=O)(O)O	HSDSURAITCDZGD-UHFFFAOYSA-N	Yes	NA	360.116	0
24011	SELENIUM SULFIDE		HMDB0015106	SSe	S=[Se]	VIDTVPHHDGRGAF-UHFFFAOYSA-N	No	NA	111.889	0
39965	HEXAZINONE	C10926		C12H20N4O2	CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C	CAWXEEYDBZRFPE-UHFFFAOYSA-N	No	1.3	252.159	0
14451	Hydroxymethylmercury			CH4HgO	C[Hg+].[OH-]	KRZWEBVPFGCYMY-UHFFFAOYSA-M	Yes	NA	233.997	0
3351	fipexide	D07345		C20H21ClN2O4	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Cl	BFUJHVVEMMWLHC-UHFFFAOYSA-N	No	3.2	388.119	0
53927132	sulfhydryl cysteine			C3H7NO2S2	C(C(C(=O)O)NS)S	IOOMXPHYBWAZAQ-REOHCLBHSA-N	No	-2.1	152.992	0
8452	CYCLOPENTANONE	C00557	HMDB0031407	C5H8O	C1CCC(=O)C1	BGTOWKSIORTVQH-UHFFFAOYSA-N	No	0.4	84.058	0
68752	Miroprofen			C16H14N2O2	CC(C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2)C(=O)O	OJGQFYYLKNCIJD-UHFFFAOYSA-N	No	3.5	266.106	0
21226129	DCM methanol			C2H6Cl2O	CO.C(Cl)Cl	WGLUMOCWFMKWIL-UHFFFAOYSA-N	Yes	NA	115.98	0
146345	Pyroglutamyl-glutamyl-asparaginyl-glycine			C16H22N4O10	C1CC(=O)NC1C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O	WWBAFCZVMBCUQM-CIUDSAMLSA-N	No	-3.3	430.134	0
91335	Polyamine T			C7H9NO	C=O.C1=CC=C(C=C1)N	OUCPJZWNFRYRBI-UHFFFAOYSA-N	Yes	NA	123.068	0
151424	2,3-Dihydrothiazole			C3H5NS	C1NC=CS1	OYJGEOAXBALSMM-UHFFFAOYSA-N	No	0.9	87.014	0
135449787	Antipyrylazo III			C32H28N8O10S2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(N(N(C5=O)C6=CC=CC=C6)C)C)O)O	SZVOKPKIXYMQHL-UHFFFAOYSA-N	No	4.6	748.137	0
166294	D 4026			C13H12N4O2	CC1=NC2=C(N1)C(=O)N(C(=O)N2C3=CC=CC=C3)C	IUBYSRVXJPSEMI-UHFFFAOYSA-N	No	1.6	256.096	0
1381898	34151-49-0			C24H12N4O4	C1=CC2=C3C(=CC=C4C3=C1C(=O)N(C4=O)C5=CC=NC=C5)C(=O)N(C2=O)C6=CC=NC=C6	IBRPEOCBRYYINT-UHFFFAOYSA-N	No	2.1	420.086	0
4049415	149082-03-1			C8H10N2O3	CC1=CN=C(C(=C1[N+](=O)[O-])C)CO	KBCDOXSSYLFMHH-UHFFFAOYSA-N	No	0.6	182.069	0
3059003	D4173			C10H14N4O2	CC1=NC2=C(N1)C(=O)NC(=O)N2CC(C)C	YKIMQEIBFMDNPV-UHFFFAOYSA-N	No	1.3	222.112	0
152703	ZnDTPA			C14H21N3O10Zn	[H+].[H+].[H+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Zn+2]	UVJDUBUJJFBKLD-UHFFFAOYSA-L	Yes	NA	455.052	0
21864930	2H-1,2,4-Oxadiazine			C3H4N2O	C1=CONC=N1	HPYLZSUEFFQHRS-UHFFFAOYSA-N	No	-0.3	84.032	0
11311	Monotheamine			C9H15N5O3	CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CO)N	DAAFJZUNCOXSKD-UHFFFAOYSA-N	Yes	NA	241.117	0
2733787	37067-30-4			C18H21NO8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C	QCTHLCFVVACBSA-JVNHZCFISA-N	No	-0.8	379.127	0
135785	86703-96-0			C15H11NO4	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCC(=O)O	YTYSLWKQHRAPLN-UHFFFAOYSA-N	No	1.6	269.069	0
44148609	4-Hydroxyniridazole			C6H6N4O4S	C1C(NC(=O)N1C2=NC=C(S2)[N+](=O)[O-])O	NMJKHHQCDHSEIJ-UHFFFAOYSA-N	No	0.4	230.011	0
197080	4-Ketoniridazole			C6H4N4O4S	C1C(=O)NC(=O)N1C2=NC=C(S2)[N+](=O)[O-]	CFWSFZFUNZRIFO-UHFFFAOYSA-N	No	0.2	227.995	0
51625	4,5-Dihydroxyniridazole			C6H6N4O5S	C1=C(SC(=N1)N2C(C(NC2=O)O)O)[N+](=O)[O-]	RPLQGEUBCBYNQA-UHFFFAOYSA-N	No	-0.6	246.006	0
51626	5-Hydroxyniridazole			C6H6N4O4S	C1C(N(C(=O)N1)C2=NC=C(S2)[N+](=O)[O-])O	IRFBGTHTPRUSFQ-UHFFFAOYSA-N	No	-0.1	230.011	0
153400	4,5-Dehydroniridazole			C6H4N4O3S	C1=CN(C(=O)N1)C2=NC=C(S2)[N+](=O)[O-]	INIJUCZWAVAVAO-UHFFFAOYSA-N	No	0.4	212	0
23663944	DM-COOK			C9H10KN3O2	CN(C)N=NC1=CC=C(C=C1)C(=O)[O-].[K+]	CQCSMHBWJYXCBB-UHFFFAOYSA-M	Yes	NA	231.041	0
443831	Carminomycin	C12432		C26H27NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(=O)C)O)N)O	XREUEWVEMYWFFA-CSKJXFQVSA-N	No	1.5	513.163	0
43942	Carminomycinol			C26H29NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(C)O)O)N)O	YXBSCYMMPXQFDS-VREIMDMFSA-N	No	1.5	515.179	0
125165	Synovex-H			C40H56O5	CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	BEDJYQSIPGHQEJ-BTERLGDBSA-N	Yes	NA	616.413	0
129629271	bromochloroindolylphosphate			C24H12Br3Cl3N3O4P	C1=CC=C2C(=C1)C(=C(N2OP(=O)(ON3C4=CC=CC=C4C(=C3Cl)Br)ON5C6=CC=CC=C6C(=C5Cl)Br)Cl)Br	WOCYHWWLGRKPGM-UHFFFAOYSA-N	No	11.5	780.716	0
180930	Bismuth hydride			BiH+2	[H-].[Bi+3]	LRRQQXDKDSNCCO-UHFFFAOYSA-N	Yes	NA	209.988	2
5281402	Zoapatanol	C09205		C20H34O4	CC(CCCC1(C(CCC(=CCO)CO1)O)C)C(=O)CC=C(C)C	XRDHAXIOHKTIGF-JECBFZOVSA-N	No	2.3	338.246	0
56614500	02/12/6804			C30H50O3	CCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	AOQIVBOEDICQDB-KNWHVVHCSA-N	No	8.9	458.376	0
6453238	magnesium propionate			C6H10MgO4	CCC(=O)[O-].CCC(=O)[O-].[Mg+2]	CQQJGTPWCKCEOQ-UHFFFAOYSA-L	Yes	NA	170.043	0
16211723	90826-64-5			C48H74ClNO38	C1=CC(=C(C=C1[N+](=O)[O-])Cl)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	UFQOUXCAOOCZCY-KAMDTKEASA-N	No	-12.7	1307.358	0
11990	615-28-1			C6H10Cl2N2	C1=CC=C(C(=C1)N)N.Cl.Cl	RIIWUGSYXOBDMC-UHFFFAOYSA-N	Yes	NA	180.022	0
3081540	Dpvdavp			C48H69N13O11S2	CC(C)C1C(=O)NC(C(=O)NC(CSSC(CC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)(C)C)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N	CKIJDBDQGBFBFJ-UHFFFAOYSA-N	No	-1.3	1067.468	0
42765	MEOBENTINE			C11H17N3O	CNC(=NC)NCC1=CC=C(C=C1)OC	SPLVKBMIQSSFFN-UHFFFAOYSA-N	No	1	207.137	0
42764	MEOBENTINE SULFATE	D04920		C22H36N6O6S	CNC(=NC)NCC1=CC=C(C=C1)OC.CNC(=NC)NCC1=CC=C(C=C1)OC.OS(=O)(=O)O	LVEGWDSAJVVBHT-UHFFFAOYSA-N	Yes	NA	512.242	0
129679720	Mercaptodextran			C18H32O16S	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C(=O)S)O)O)O)O)O)O)O)O)O)O)O	PDMTTYYOUVRCCM-JNTHQENNSA-N	No	-6.6	536.141	0
65560	5-Methylnicotinamide			C7H8N2O	CC1=CN=CC(=C1)C(=O)N	BCCUXBGEPLKSEX-UHFFFAOYSA-N	No	0.1	136.064	0
23678576	Lithium bicarbonate			CHLiO3	[Li+].C(=O)(O)[O-]	HQRPHMAXFVUBJX-UHFFFAOYSA-M	Yes	NA	68.009	0
142772	Lycurim			C12H32N2O14S4	CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)OCCNCC(C(CNCCOS(=O)(=O)C)O)O	GVGQCYUPOSBDAT-BUQWBUBUSA-N	Yes	NA	556.074	0
219179	10-ethyl-3-nitro-10h-phenothiazine 5-oxide			C14H12N2O3S	CCN1C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)C3=CC=CC=C31	ITBLSYQCKBREGR-HXUWFJFHSA-N	No	2.7	288.057	0
129692057	hippurate nitrogen			C27H24N4O9	C1=CC=C(C=C1)C(=O)NCC(=O)ON(OC(=O)CNC(=O)C2=CC=CC=C2)OC(=O)CNC(=O)C3=CC=CC=C3	DFKHNCVWCHBDKE-UHFFFAOYSA-N	No	3.5	548.154	0
135602211	15313-37-8			C11H17N5O5	CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)CO)O)O	ZBDDPUHBOFHFRK-KQYNXXCUSA-N	No	-2.3	299.123	0
129720003	glucose lactate acetate			C11H18O11	CC(C(=O)OOC(=O)CC1(C(C(C(C(O1)CO)O)O)O)O)O	JUXWBTIKZQUSST-PAHHLBBISA-N	No	-2.6	326.085	0
69108	2-Furamide			C5H5NO2	C1=COC(=C1)C(=O)N	TVFIYRKPCACCNL-UHFFFAOYSA-N	No	-0.1	111.032	0
13381	1-DECENE			C10H20	CCCCCCCCC=C	AFFLGGQVNFXPEV-UHFFFAOYSA-N	No	5.7	140.157	0
6443321	10-Hydroxydemethylnortriptyline			C18H19NO	C1C(C2=CC=CC=C2C(=CCCN)C3=CC=CC=C31)O	PIEVJGJKDMQGSG-GDNBJRDFSA-N	No	2.3	265.147	0
6768	QUININONE			C20H22N2O2	COC1=CC2=C(C=CN=C2C=C1)C(=O)C3CC4CCN3CC4C=C	SRFCUPVBYYAMIL-UHFFFAOYSA-N	No	3.4	322.168	0
12948	Quinidine bisulfate			C20H26N2O6S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O	AKYHKWQPZHDOBW-KYNMMFKBSA-N	Yes	NA	422.151	0
98627	PDCP			C16H19NO5	CCOC(=O)C1(C(CC(=O)N1)C2=CC=CC=C2)C(=O)OCC	RQXLSXSKRKTNTK-UHFFFAOYSA-N	No	1.6	305.126	0
3081490	Daphnane			C22H37N	CCCC12C3CCCC34CCC5C1(CCC(C2N4C5)C(C)C)C	CGPFADLKIPZYRE-PJDULFMCSA-N	No	6.1	315.293	0
70910	Leu-Gly-Gly			C10H19N3O4	CC(C)CC(C(=O)NCC(=O)NCC(=O)O)N	VWHGTYCRDRBSFI-ZETCQYMHSA-N	No	-3	245.138	0
174850	Deep-heat			C33H35NO12	CCOC(=O)C1=CC=CC=C1O.COC(=O)C1=CN=CC=C1.COC(=O)C1=CC=CC=C1O.C1=CC=C(C(=C1)C(=O)OCCO)O	FAKNPWOOBCNURP-UHFFFAOYSA-N	Yes	NA	637.216	0
8365	Ethyl salicylate		HMDB0029817	C9H10O3	CCOC(=O)C1=CC=CC=C1O	GYCKQBWUSACYIF-UHFFFAOYSA-N	No	3	166.063	0
145990	L 646462			C27H27N3O4	CN1CCC(=C2C3=CC=CC=C3C=CC4=C2C=C(C=C4)C(=O)OCN5C(=O)CN(C5=O)C)CC1	LEHDAQHCDVGZCX-UHFFFAOYSA-N	No	3.3	457.2	0
53672607	methoxytryptophan			C12H14N2O3	CONC(CC1=CNC2=CC=CC=C21)C(=O)O	BAXJVFSJQOWTCF-NSHDSACASA-N	No	-0.5	234.1	0
3080845	Methyl prednisolonate			C22H28O6	CC12CC(C3C(C1CCC2(C(=O)C(=O)OC)O)CCC4=CC(=O)C=CC34C)O	BYJMCPXILLQHFX-XWEMDTDISA-N	No	2.3	388.189	0
3080593	tert-Butoxy			C4H9O	CC(C)(C)[O]	ZLRFPQPVXRIBCQ-UHFFFAOYSA-N	No	0.5	73.065	0
71862	Protizinic Acid	D01185		C17H17NO3S	CC(C1=CC2=C(C=C1)SC3=C(N2C)C=CC(=C3)OC)C(=O)O	VSQMKHNDXWGCDB-UHFFFAOYSA-N	No	3.8	315.093	0
219833	pregnanediol	"C05484;D00189"		C21H36O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	YWYQTGBBEZQBGO-BERLURQNSA-N	No	5.2	320.272	0
168965	Cyclohexanecarboxylate			C7H11O2-	C1CCC(CC1)C(=O)[O-]	NZNMSOFKMUBTKW-UHFFFAOYSA-M	No	2.5	127.076	-1
33656	POLY DA-DT			C20H27N7O13P2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)O)N4C=NC5=C4N=CN=C5N)O	YRITVODHCMDVSY-BBZRCZKMSA-N	No	-4.2	635.114	0
4283516	pimaricin			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-UHFFFAOYSA-N	No	-1.3	665.305	0
443663	Nystatin A1			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-KZHBHFBCSA-N	No	-0.2	925.503	0
152644	Phe-gly-gly			C13H17N3O4	C1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)O)N	NAXPHWZXEXNDIW-JTQLQIEISA-N	No	-3.2	279.122	0
3003004	5-chloro-3-[2-(2,6-difluorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione			C14H10ClF2N3S	C1=CC(=C(C(=C1)F)CCN2C3=C(C=CC(=N3)Cl)NC2=S)F	RTZACTFZGJNCLF-UHFFFAOYSA-N	No	3.7	325.025	0
2410	Bleomycin acid			C50H72N16O22S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)O)O	MRNLLBXPSWMYCK-UHFFFAOYSA-N	No	-10.5	1312.445	0
25051	ANCITABINE			C9H11N3O4	C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N	BBDAGFIXKZCXAH-CCXZUQQUSA-N	No	-2.4	225.075	0
7107009	AC1OFXR8			C9H12N2O6	C1C(C(C(C(O1)N2C=CC(=O)NC2=O)O)O)O	CYFJUPFBCYRZFA-CCXZUQQUSA-N	No	-2.5	244.07	0
70465211	ribofuranosylthiazole			C8H11NO4S	C1=CSC(=N1)C2C(C(C(O2)CO)O)O	AKBXOQLMOUFVKB-RKEPMNIXSA-N	No	-0.9	217.041	0
101920665	Valitocin			C42H64N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	VRTQMLCXRPRUQZ-BXSONSKQSA-N	No	-2.9	992.421	0
351317	1H-Pyrazol-3-ol			C3H4N2O	C1=CNNC1=O	XBYRMPXUBGMOJC-UHFFFAOYSA-N	No	-0.3	84.032	0
138423	5145-42-6			C6H2Cl2O2	C1=CC(=O)C(=C(C1=O)Cl)Cl	USAYMJGCALIGIG-UHFFFAOYSA-N	No	1.7	175.943	0
6441476	Hexacosenoic acid			C26H50O2	CCCCCCCCCCCCCCCCCCCCCCCC=CC(=O)O	HMFPLNNQWZGXAH-OCOZRVBESA-N	No	12.4	394.381	0
6433292	Axiom			C12H14Cl3O3PS	CCOP(=S)(OCC)OC(=CCl)C1=C(C=CC(=C1)Cl)Cl	QCKIOHMRUZJYQZ-XYOKQWHBSA-N	No	4.8	373.947	0
51249	Tiaprost			C20H28O6S	C1C(C(C(C1O)C=CC(COC2=CSC=C2)O)CC=CCCCC(=O)O)O	FYBFDIIAPRHIQS-UHFFFAOYSA-N	No	1.7	396.161	0
30520	NSC74770			C17H12N2O3	C1=CC=C2C(=C1)C(=CC=C2O)N=NC3=CC=C(C=C3)C(=O)O	PFFZLNQPBBCQAW-UHFFFAOYSA-N	No	4.1	292.085	0
36198	32624-40-1			C17H12N2O3	C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)C(=O)O)O	AQRGZQUDLJBENA-UHFFFAOYSA-N	No	3.7	292.085	0
135513128	523-44-4	C19371		C16H11N2NaO4S	C1=CC=C2C(=C1)C(=CC=C2O)N=NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]	AZLXCBPKSXFMET-UHFFFAOYSA-M	Yes	NA	350.034	0
71777668	nitric acid sulfuric acid			H3NO7S	[N+](=O)(O)[O-].OS(=O)(=O)O	ZODDGFAZWTZOSI-UHFFFAOYSA-N	Yes	NA	160.963	0
65713	Glisolamide	D02429		C20H26N4O5S	CC1=CC(=NO1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3	GZKDXUIWCNCNBJ-UHFFFAOYSA-N	No	3.3	434.162	0
5281626	Desmethylbellidifolin	C10056		C13H8O6	C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O	MPXAWSABMVLIBU-UHFFFAOYSA-N	No	2.1	260.032	0
155011	Aurantio-obtusin	C17670		C17H14O7	CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)OC)O)OC)O	RNXZPKOEJUFJON-UHFFFAOYSA-N	No	2.7	330.074	0
2763156	96096-55-8			C15H22N2O	CC(C)N(C)CCC1=CNC2=C1C=C(C=C2)OC	HEDOODBJFVUQMS-UHFFFAOYSA-N	No	2.3	246.173	0
707167	109921-55-3			C14H20N2O	CC(C)NCCC1=CNC2=C1C=C(C=C2)OC	QQZJNZJNPDORBO-UHFFFAOYSA-N	No	1.8	232.158	0
129711790	5-hydroxy-N-methyl-N-isopropyltryptamine			C14H20N2O	CC(C)N(C)CCC1=CNC2=C1C=C(C=C2)O	LWKBMHIYSGRLRQ-UHFFFAOYSA-N	No	2	232.158	0
232881	1844-01-5			C25H20O2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	BATCUENAARTUKW-UHFFFAOYSA-N	No	5.6	352.146	0
68171	1-Hexacosanol	C08381		C26H54O	CCCCCCCCCCCCCCCCCCCCCCCCCCO	IRHTZOCLLONTOC-UHFFFAOYSA-N	No	12.7	382.417	0
129629266	cytosine phosphate			C4H2N3O5P	C12=C(N3C(=O)N=C1OP(=O)(O2)O3)N	JSPZFWOPJWSLJK-UHFFFAOYSA-N	No	-1.1	202.973	0
3855171	2,4-dinitrobenzenesulfonate			C6H3N2O7S-	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-]	OVOJUAKDTOOXRF-UHFFFAOYSA-M	No	0.4	246.966	-1
13298169	BUDENOSIDE			C24H32O6	CCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	MOYTXXDFXNDQHZ-ROJCDKMKSA-N	No	2.2	416.22	0
4124851	TDZD-8			C10H10N2O2S	CN1C(=O)N(C(=O)S1)CC2=CC=CC=C2	JDSJDASOXWCHPN-UHFFFAOYSA-N	No	1.5	222.046	0
2835211	GNF-Pf-3346			C11H13N5O	CC1=NC(=NC2=C1C=CC(=C2)OC)N=C(N)N	ZJBMSSBTCGJZEE-UHFFFAOYSA-N	No	0.7	231.112	0
22743834	BIS(ETHYLCYCLOPENTADIENYL)NICKEL			C14H18Ni	CCC1=[C-]CC=C1.CCC1=[C-]CC=C1.[Ni+2]	UYLUVZPHHURQBZ-UHFFFAOYSA-N	Yes	NA	244.076	0
3083590	PHILLYGENIN			C21H24O6	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC	CPJKKWDCUOOTEW-YJPXFSGGSA-N	No	2.6	372.157	0
5319562	Methyl 4-hydroxycinnamate		HMDB0131168	C10H10O3	COC(=O)C=CC1=CC=C(C=C1)O	NITWSHWHQAQBAW-QPJJXVBHSA-N	No	2.3	178.063	0
23673461	POTASSIUM BROMATE	C19295		BrKO3	[O-]Br(=O)=O.[K+]	OCATYIAKPYKMPG-UHFFFAOYSA-M	Yes	NA	165.867	0
6918078	Rivastigmine tartrate	D02558		C18H28N2O8	CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C.C(C(C(=O)O)O)(C(=O)O)O	GWHQHAUAXRMMOT-MBANBULQSA-N	Yes	NA	400.185	0
5464452	Sinomenine hydrochloride			C19H24ClNO4	CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC.Cl	YMEVIMJAUHZFMW-VUIDNZEBSA-N	Yes	NA	365.139	0
72375487	1456807-80-9			C16H20N2O4	CC1=C(C(=O)OC2=CC(=CC(=C12)OC)O)N3CCN(CC3)C	PTCBGTIMLJUXAO-UHFFFAOYSA-N	No	1.6	304.142	0
124072	Tetrahydrocurcumin		HMDB0005789	C21H24O6	COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O	LBTVHXHERHESKG-UHFFFAOYSA-N	No	2.8	372.157	0
10334120	LUOTONIN A			C18H11N3O	C1C2=CC3=CC=CC=C3N=C2C4=NC5=CC=CC=C5C(=O)N41	LUMDXNLBIYLTER-UHFFFAOYSA-N	No	2.7	285.09	0
38022	GANAXOLONE			C22H36O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C	PGTVWKLGGCQMBR-XYZZJYPZSA-N	No	5	332.272	0
643779	NERAL	C09847		C10H16O	CC(=CCCC(=CC=O)C)C	WTEVQBCEXWBHNA-YFHOEESVSA-N	No	3	152.12	0
13800125	61413-44-3			C21H29NO3	CC(CCC1=CC=C(C=C1)OC)NCCC2=CC(=C(C=C2)OC)OC	FRJMDYSVLCJWQC-UHFFFAOYSA-N	No	4	343.215	0
294715	MLS000756320			C7H11N3O4S2	CC1=CC(=C(C(=C1)S(=O)(=O)N)N)S(=O)(=O)N	DKPNGWJTAYHSCY-UHFFFAOYSA-N	No	-0.7	265.019	0
235511	5-amino-2-methylbenzenesulfonamide			C7H10N2O2S	CC1=C(C=C(C=C1)N)S(=O)(=O)N	KTPBKMYOIFHJMI-UHFFFAOYSA-N	No	0.2	186.046	0
151900	4-Methylthioamphetamine			C10H15NS	CC(CC1=CC=C(C=C1)SC)N	OLEWMKVPSUCNLG-UHFFFAOYSA-N	No	2.3	181.093	0
5488895	UNII-269R6PFM59			C60H86O19	CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)OC9C(C3C(CC4C(O3)CC3(O4)CC4C(O3)C(CC3(O4)CC(C4C(O3)CC(O4)C(CC(CO)O)O)C)C)OC9CC(C1=C)O2)C	FXNFULJVOQMBCW-VZBLNRDYSA-N	No	3.6	1110.576	0
24776445	Vismodegib	D09992		C19H14Cl2N2O3S	CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl	BPQMGSKTAYIVFO-UHFFFAOYSA-N	No	3.8	420.01	0
50896	HALOXYFOP-METHYL	C11031		C16H13ClF3NO4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	MFSWTRQUCLNFOM-UHFFFAOYSA-N	No	4.5	375.049	0
9812534	plitidepsin	D11032		C57H87N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(=O)C)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	UUSZLLQJYRSZIS-LXNNNBEUSA-N	No	5.7	1109.626	0
5335621	PYR-41			C17H13N3O7	CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)[N+](=O)[O-])C(=O)N2	ARGIPZKQJGFSGQ-LCYFTJDESA-N	No	2.3	371.075	0
7616	TRIPROPYLAMINE		HMDB0032545	C9H21N	CCCN(CCC)CCC	YFTHZRPMJXBUME-UHFFFAOYSA-N	No	2.8	143.167	0
73641	Arjunolic acid			C30H48O5	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C	RWNHLTKFBKYDOJ-DDHMHSPCSA-N	No	5.8	488.35	0
91749	Quinmerac	C18891		C11H8ClNO2	CC1=CN=C2C(=C1)C=CC(=C2C(=O)O)Cl	ALZOLUNSQWINIR-UHFFFAOYSA-N	No	2.7	221.024	0
21071390	Idalopirdine	D10710		C20H19F5N2O	C1=CC(=CC(=C1)OCC(C(F)F)(F)F)CNCCC2=CNC3=C2C=CC(=C3)F	YBAWYTYNMZWMMJ-UHFFFAOYSA-N	No	5	398.142	0
5488005	Baohuoside VI			C39H50O19	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O	ULZLIYVOYYQJRO-OODDLEJHSA-N	No	0.6	822.295	0
4167	Metixene	D08209	HMDB0014484	C20H23NS	CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24	MJFJKKXQDNNUJF-UHFFFAOYSA-N	No	4.9	309.155	0
16760155	perfluorohexanesulfonate			C6F13O3S-	C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F	QZHDEAJFRJCDMF-UHFFFAOYSA-M	No	3.6	398.936	-1
9577261	Cefquinome sulfate			C23H26N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-].OS(=O)(=O)O	KYOHRXSGUROPGY-OFNLCGNNSA-N	Yes	NA	626.092	0
129894493	Somapacitan			C54H95N13O20S2	C(CCCCCCCC1=NNN=N1)CCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCCCNC(=O)CSCC(C(=O)O)N)C(=O)N)C(=O)O)C(=O)O	VTUYEWRWJTWXPQ-IWWWZYECSA-N	No	-2.1	1309.626	0
5748393	Epimedin B			C38H48O19	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O	OCZZCFAOOWZSRX-LRHLXKJSSA-N	No	0.1	808.279	0
97765	3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one			C15H12O2	C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2O	UDOOPSJCRMKSGL-UHFFFAOYSA-N	No	3.3	224.084	0
5280371	Bergaptol	C00758	HMDB0013679	C11H6O4	C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O	GIJHDGJRTUSBJR-UHFFFAOYSA-N	No	2	202.027	0
92201	Columbianetin	C19707		C14H14O4	CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O	YRAQEMCYCSSHJG-NSHDSACASA-N	No	1.9	246.089	0
161409	Columbianetin acetate			C16H16O5	CC(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3	IQTTZQQJJBEAIM-ZDUSSCGKSA-N	No	2.5	288.1	0
6436246	Columbianadin			C19H20O5	CC=C(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3	JRIBPWOXWIRQOQ-GHAIFCDISA-N	No	3.7	328.131	0
10022392	angelol B			C20H24O7	CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O	GFMYIOGFYYHKLA-ZRKIHGRPSA-N	No	2.1	376.152	0
1803558	Meranzin			C15H16O4	CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C	LSZONYLDFHGRDP-LBPRGKRZSA-N	No	2.5	260.105	0
821434	Meranzin hydrate			C15H18O5	CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O	KGGUASRIGLRPAX-LBPRGKRZSA-N	No	1.5	278.115	0
26305	Nodakenetin	C09278		C14H14O4	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	FWYSBEAFFPBAQU-GFCCVEGCSA-N	No	1.9	246.089	0
21588200	7,7'-Dihydroxy-6,8'-bicoumarin		HMDB0033559	C18H10O6	C1=CC(=C(C2=C1C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)O)O	GGNRJMYAXINNLX-UHFFFAOYSA-N	No	2.8	322.048	0
53477692	7-Hydroxy-3-oxocholanoic acid		HMDB0000460	C24H38O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(=O)C4)C)O)C	KNVADAPHVNKTEP-MKYSPFRDSA-N	No	4.5	390.277	0
5283006	7-oxo-octadecanoic acid			C18H34O3	CCCCCCCCCCCC(=O)CCCCCC(=O)O	QVRRSLQNYJZXJI-UHFFFAOYSA-N	No	5	298.251	0
12044013	7-Oxostigmasterol			C29H46O2	CCC(C=CC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C	UKMCCFHULJHJNS-RVFLFKIDSA-N	No	7.5	426.35	0
56936086	7Z-Docosene			C22H44	CCCCCCCCCCCCCCC=CCCCCCC	SAHHVBUNBUSDIX-SQFISAMPSA-N	No	11.2	308.344	0
53477507	8-oxo-Resolvin D1			C22H30O5	CCC=CCC(C=CC=CC=CC=CC(=O)C(CC=CCCC(=O)O)O)O	LUPPRXHPUZNWES-BZRROHBCSA-N	No	3.4	374.209	0
16061034	Norlinolenic acid	C16344		C17H28O2	CCC=CCC=CCC=CCCCCCCC(=O)O	FAFSAZIEJFMBBY-PDBXOOCHSA-N	No	5.3	264.209	0
44257893	Acacetin 7-[2'''-(2-methylbutyryl)rutinoside]			C33H40O15	CCC(C)C(=O)OC1C(C(C(OC1OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)C)O)O	QPRBEFUOPKPWPH-IHXLJJIQSA-N	No	1.5	676.237	0
14003	adenosine tetraphosphate	C03483	HMDB0001364	C10H17N5O16P4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	WWMWAMFHUSTZTA-KQYNXXCUSA-N	No	-6.8	586.962	0
135926598	adenylyl-molybdopterin	C19848	HMDB0059628	C20H26N10O12P2S2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)S)S)O)O	XJXFAXLUOKQPAQ-YPRLVJTJSA-N	No	-5.4	724.065	0
5281421	Alatolide	C09290		C19H26O6	CC(C)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)CO)CO	IAKJNLGPQQXWAV-YINPGZOOSA-N	No	1	350.173	0
91557	alpha,beta-Methylene ATP	C13740		C11H18N5O12P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O	CAWZRIXWFRFUQB-IOSLPCCCSA-N	No	-5.9	505.016	0
14486527	alpha-Amyrin cerotate		HMDB0036744	C56H100O2	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C	FCEBVFZAUVYHIN-UHFFFAOYSA-N	No	22.3	804.772	0
16218957	AMC Arachidonoyl Amide			C30H39NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C	IQPBUDMTXHWSHB-ZKWNWVNESA-N	No	7.9	461.293	0
65016	amprenavir	"C08086;D00894"	HMDB0014839	C25H35N3O6S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N	YMARZQAQMVYCKC-OEMFJLHTSA-N	No	2.9	505.225	0
10746306	annoglaxin			C35H62O8	CCCCCCCCCCC(CC(C1CCC(O1)C(CCC(=O)CCCC(CCCCCC2=CC(OC2=O)C)O)O)O)O	MLGJWMBFVBVZQY-YKAMULJSSA-N	No	6.7	610.444	0
11213	ANNOTININE	C09855		C16H21NO3	CC1CC23C14C5CC(C2CCCN3CC6C4O6)OC5=O	MVITYUVPZPGMRM-RLFDSYHXSA-N	No	1.3	275.152	0
44257817	Apigenin 7,4'-diglucuronide			C27H26O17	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O	QBUOTXXACHDTNW-PSXJXOKRSA-N	No	-0.4	622.117	0
5283433	Arachidonoylmorpholine			C24H39NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N1CCOCC1	RUKZVIXSXGGFHW-DOFZRALJSA-N	No	5.9	373.298	0
5281351	Aspidospermatine	C09041		C21H26N2O2	CC=C1C2CCN3C1C4(CC3)C(C2)N(C5=C4C=CC=C5OC)C(=O)C	CCNTUVFHVFQEJI-ULBRXFQASA-N	No	2.2	338.199	0
6450339	Avermectin A2a			C49H76O15	CCC(C)C1C(C(CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)O)C	JVGWUGTWQIAGHJ-QSTCWCCJSA-N	No	3.7	904.518	0
2268	Azinphos-methyl	C11018		C10H12N3O3PS2	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1	CJJOSEISRRTUQB-UHFFFAOYSA-N	No	2.8	317.006	0
54585	BALSALAZIDE	D07488	HMDB0015149	C17H15N3O6	C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O	IPOKCKJONYRRHP-UHFFFAOYSA-N	No	2.2	357.096	0
11269353	Begacestat	D08869		C9H8ClF6NO3S2	C1=C(SC(=C1)Cl)S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F	PSXOKXJMVRSARX-SCSAIBSYSA-N	No	3.7	390.954	0
5939	Biguanide	C07672		C2H7N5	C(=NC(=N)N)(N)N	XNCOSPRUTUOJCJ-UHFFFAOYSA-N	No	-1.9	101.07	0
7095	Biphenyl	C06588	HMDB0034437	C12H10	C1=CC=C(C=C1)C2=CC=CC=C2	ZUOUZKKEUPVFJK-UHFFFAOYSA-N	No	4	154.078	0
8115	111-44-4	C14688		C4H8Cl2O	C(CCl)OCCCl	ZNSMNVMLTJELDZ-UHFFFAOYSA-N	No	1.3	141.995	0
101150699	Bismurrayafoline E		HMDB0037741	C48H56N2O4	CC1=C(C(=C2C(=C1)C3=C(N2)C(=C(C=C3)OC)CC=C(C)CCC=C(C)C)C4=C5C(=CC(=C4O)C)C6=C(N5)C(=C(C=C6)OC)CC=C(C)CCC=C(C)C)O	OUSUKIXJVMBEMB-YAGSLNJISA-N	No	14	724.424	0
131751176	Brevifolincarboxylic acid 9-sulfate		HMDB0031592	C13H8O11S	C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)OS(=O)(=O)O)O)O)C(=O)O	FOTVSXFSPLKLQZ-UHFFFAOYSA-N	No	-1	371.979	0
45138381	Butenoyl PAF			C28H56NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=CC	SRZBVCCSIMMDOV-QPSGOUHRSA-N	No	7.3	549.379	0
6435867	Butyl oleate sulfate		HMDB0037511	C22H42O6S	CCCCOC(=O)CCCCCCCC=CCCCCCCCCOS(=O)(=O)O	DCFGGGCMICWSJX-SNAWJCMRSA-N	No	6.9	434.27	0
17293	Black PN			C28H17N5Na4O14S4	CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]	GMMAPXRGRVJYJY-UHFFFAOYSA-J	Yes	NA	866.925	0
28327	UNII-45E26F1TPT			C14H26CaO16	C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]	FATUQANACHZLRT-XBQZYUPDSA-L	Yes	NA	490.085	0
70699334	Campesteryl glucoside			C34H58O6	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C	FWNZEKQVBDXWKA-ZCWREFTMSA-N	No	7.2	562.423	0
47346	Capsi-amide	C17515	HMDB0040940	C17H35NO	CC(C)CCCCCCCCCCCCNC(=O)C	AMLDBWWQKYLAHJ-UHFFFAOYSA-N	No	6.5	269.272	0
17038	Captafol	C18754	HMDB0031669	C10H9Cl4NO2S	C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl	JHRWWRDRBPCWTF-UHFFFAOYSA-N	No	3.8	348.908	0
188543	Carboxyterbinafine			C21H23NO2	CC(C)(C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O	DSPCPJFHUUUMEV-UHFFFAOYSA-N	No	2	321.173	0
100916009	Cerebroside C			C43H79NO9	CCCCCCCCCCCCCCC=CC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCCCCC)O)O	QSPMXWIFLDIBGD-AQSFTTACSA-N	No	11	753.575	0
70698983	CerP(d18:1/14:0)			C32H64NO6P	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCCCCCCC)O	SKNPSPOYFIEDJT-JHRQRACZSA-N	No	10.7	589.447	0
101428698	Cheritamine		HMDB0034872	C40H68N2O	CCCCC=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=CC=C21	LXLNMBSRXCWRHE-WAYWQWQTSA-N	No	15.8	592.533	0
30331	Chloraniformethan	C18908		C9H7Cl5N2O	C1=CC(=C(C=C1NC(C(Cl)(Cl)Cl)NC=O)Cl)Cl	REEFSLKDEDEWAO-UHFFFAOYSA-N	No	5.1	335.897	0
15338384	Chlorobactane			C40H74	CC1=C(C(=C(C=C1)C)CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C	JAXMAVFLNAJLLV-UHFFFAOYSA-N	No	17.8	554.579	0
30859	CHLORTHIOPHOS	C18970		C11H15Cl2O3PS2	CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)SC)Cl	JAZJVWLGNLCNDD-UHFFFAOYSA-N	No	6	359.958	0
101058964	Cohibin C			C37H68O4	CCCCCCCCCCCCC=CCCC(C(CCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O	HVFRQLAWDLEDRL-GJPJLVQDSA-N	No	13.9	576.512	0
10627002	Cohibin D			C37H68O4	CCCCCCCCCCCCCCC=CCCC(C(CCCCCCCCCCCCC1=CC(OC1=O)C)O)O	GPRAXHFBRMJBIJ-GJPJLVQDSA-N	No	13.9	576.512	0
3649143	concanamycin a			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-UHFFFAOYSA-N	No	6	865.519	0
5281322	Cucurbitacin O	C08803		C30H46O7	CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)C=CC(C)(C)O)O)O)C)C)C)O)O)C	AOHIGMQGPFTKQX-SSGGGWRTSA-N	No	1.9	518.324	0
441822	CUCURBITACIN P	C08804		C30H48O7	CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C	VVBWBGOEAVGFTN-SYJGCRHZSA-N	No	2	520.34	0
128861	Cyanidin	C05905		C15H11O6+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O	VEVZSMAEJFVWIL-UHFFFAOYSA-O	No	NA	287.056	1
197081	Glucocyanidin			C21H21ClO11	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]	YTMNONATNXDQJF-UBNZBFALSA-N	Yes	NA	484.077	0
101114060	Cyanidin 3-O-dimalonyl-laminaribioside		HMDB0029242	C33H35O22+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)O)O	CZWPTLXHQVGOCX-ANCFEZFISA-O	No	NA	783.162	1
3084569	UNII-4BIT5WSL15			C26H29ClO15	C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O.[Cl-]	BWHXEGJOYVNGQH-XOBUMVIESA-N	Yes	NA	616.119	0
441917	Cyclofoetoside B	C08939		C47H80O18	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CC4(C5CCC6C(C(CCC67C5(C7)CCC4(C3C(C)CCC(C(C)(C)O)O)C)OC8C(C(C(CO8)O)O)O)(C)CO)C)O)O)O)O)O)O	JDYWIMCSAUNOHC-OOLFRTMQSA-N	No	0	932.534	0
20518	11-Deoxyjervine			C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-CHSUUJHASA-N	No	3.5	411.314	0
1549439	D-alanyl-D-serine	C19719		C6H12N2O4	CC(C(=O)NC(CO)C(=O)O)N	IPWKGIFRRBGCJO-QWWZWVQMSA-N	No	-4.3	176.08	0
6443309	Decaprenoxanthin			C50H72O2	CC1=CCC(C(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCC(C2(C)C)CC=C(C)CO)C)C)C)(C)C)CC=C(C)CO	FMUTWECJHLYSSS-XUYZKQIISA-N	No	14.5	704.553	0
688492	Dehydrovomifoliol	C02533		C13H18O3	CC1=CC(=O)CC(C1(C=CC(=O)C)O)(C)C	JJRYPZMXNLLZFH-URWSZGRFSA-N	No	0.5	222.126	0
97909	Delphinine			C33H45NO9	CC(=O)OC12CC(C3(CC(C1C3OC(=O)C4=CC=CC=C4)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC)O)OC	REVYTWNGZDPRKE-UHFFFAOYSA-N	No	1.9	599.309	0
11954010	Demethylphylloquinone	C13309	HMDB0004649	C30H44O2	CC(C)CCCC(C)CCCC(C)CCCC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C	UDYIPZFWVJJQJF-NCELDCMTSA-N	No	10.9	436.334	0
9927999	deoxymiroestrol			C20H22O5	CC1(C2CC3(CC(=O)C(C2C3O)C4=COC5=C(C41)C=CC(=C5)O)O)C	AZKZPXFWTQSDET-ZMNKABNMSA-N	No	1	342.147	0
9543721	1-hexadecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycerol		HMDB0007109	C39H72O5	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC	MVAYIPZWUCBXOE-PKQDJGPXSA-N	No	14.6	620.538	0
9543752	DG(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		HMDB0007143	C39H64O5	CCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	MUYDIVLBRBWUDW-JCIONVESSA-N	No	11.6	612.475	0
9543787	DG(18:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		HMDB0007172	C41H70O5	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	HPDSQOGOAWTQTB-JDVGMRCESA-N	No	13.6	642.522	0
9543729	1,2-Dilinoleoyl-sn-glycerol		HMDB0007248	C39H68O5	CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC	MQGBAQLIFKSMEM-ZHARMHCNSA-N	No	13	616.507	0
53478380	Diacylglycerol(22:0/24:0)		HMDB0007615	C49H96O5	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC	JNFGMOVZFAMADX-MFERNQICSA-N	No	21.6	764.726	0
5282284	1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol	C13862		C37H72O4	CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC	ZDRGKGZHXIWXJD-MEVCPPAWSA-N	No	14.6	580.543	0
9216	Oxanthrene	C07732		C12H8O2	C1=CC=C2C(=C1)OC3=CC=CC=C3O2	NFBOHOGPQUYFRF-UHFFFAOYSA-N	No	4.4	184.052	0
5460702	didesmethyl tocotrienol			C25H36O2	CC(=CCCC(=CCCC(=CCCC1CCC2=C(O1)C=CC(=C2)O)C)C)C	WSTGHGHPTQPFAP-JMFFIKRNSA-N	No	8	368.272	0
3052	diethylcarbamazine	"C07968;D07825"	HMDB0014849	C10H21N3O	CCN(CC)C(=O)N1CCN(CC1)C	RCKMWOKWVGPNJF-UHFFFAOYSA-N	No	0.3	199.168	0
443823	Dihydro-nogalonic acid methyl ester	C12418		C21H18O8	CC(CC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)CC(=O)OC)O	PUVXBJLNMVCYJW-UHFFFAOYSA-N	No	1.9	398.1	0
123836	dihydrotetrabenazine		HMDB0060578	C19H29NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC	WEQLWGNDNRARGE-UHFFFAOYSA-N	No	3.2	319.215	0
21884945	Diisopropyl phosphate			C6H14O4P-	CC(C)OP(=O)([O-])OC(C)C	WZPMZMCZAGFKOC-UHFFFAOYSA-M	No	0.1	181.063	-1
15115	Dimexano	C19118		C4H6O2S4	COC(=S)SSC(=S)OC	FVCPXLWAKNJIKK-UHFFFAOYSA-N	No	2.5	213.925	0
5460185	diphthamide		HMDB0060473	C13H24N5O3+	C[N+](C)(C)C(CCC1=NC=C(N1)CC(C(=O)O)N)C(=O)N	FOOBQHKMWYGHCE-VHSXEESVSA-O	No	-3.5	298.188	1
181683	diplodiatoxin			C18H28O4	CC1CC(C2C(C1)C=C(C(C2(C)C(=O)CCO)C(=O)O)C)C	SFTQDPVLDKOILY-CSVHMLKNSA-N	No	2.3	308.199	0
12620	1-DOCOSANOL	D03884	HMDB0014770	C22H46O	CCCCCCCCCCCCCCCCCCCCCCO	NOPFSRXAKWQILS-UHFFFAOYSA-N	No	10.5	326.355	0
14256	DODECANAMIDE	C13831		C12H25NO	CCCCCCCCCCCC(=O)N	ILRSCQWREDREME-UHFFFAOYSA-N	No	3.5	199.194	0
25246061	dodecaprenyl diphosphate		HMDB0012217	C60H100O7P2	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C)C)C)C)C	WURMRKUXTPWSRM-GNZYJLLNSA-N	No	19.3	994.694	0
24779570	Dolichoic acid-[18-20]			C25H42O2	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CC(=O)O	ODMPTSNPVHBMBA-ZTWRLTPTSA-N	No	8.6	374.318	0
5283556	Dolichyl-19 phosphate			C95H157O4P	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)O	CARWNZMMHHJJQO-HMARKXMOSA-N	No	33.7	1394.185	0
5281927	Dynemicin A	C11471		C30H19NO9	CC1C(=C(C2C#CC=CC#CC3C14C2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC)C(=O)O	AFMYMMXSQGUCBK-CWSCUYGGSA-N	No	3.3	537.106	0
5281236	Echinenone	C08592		C40H54O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C	QXNWZXMBUKUYMD-QQGJMDNJSA-N	No	12.5	550.417	0
75502	Eicosanedioic acid			C20H38O4	C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O	JJOJFIHJIRWASH-UHFFFAOYSA-N	No	7.5	342.277	0
9832154	Emblicanin B		HMDB0030436	C34H20O22	C1C2C(C3=C(C(=O)O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O	JNSDMRUXOVAXNP-UHFFFAOYSA-N	No	1.3	780.045	0
5281161	Epoxymurin-A	C08484	HMDB0040920	C35H62O3	CCCCCCCCCCCCC=CCCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C	BUQYQSMGNYBXDM-QOCHGBHMSA-N	No	13.8	530.47	0
85104056	6,8-tritriacontanediol		HMDB0041072	C33H68O2	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O)O	KEXVEKKEEPRUMX-UHFFFAOYSA-N	No	14.8	496.522	0
16887	Fast Green FCF			C37H34N2Na2O10S3	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+]	RZSYLLSAWYUBPE-UHFFFAOYSA-L	Yes	NA	808.117	0
11953887	Flavomycin	C06765		C69H107N4O35P	CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)O)(C)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(CCC6=O)O)O)O)O	PERZMHJGZKHNGU-JGYWJTCASA-N	No	-0.7	1582.645	0
104978	Fluo-3	C11369		C36H30Cl2N2O13	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O	OZLGRUXZXMRXGP-UHFFFAOYSA-N	No	5	768.112	0
122066	Fmlp ome	C11221		C22H33N3O5S	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC(=O)C(CCSC)NC=O	FTDSTRQDCPIBEG-FHWLQOOXSA-N	No	1.8	451.214	0
46174018	Fortimicin AP	C17975		C14H30N4O5	CC(C1CCC(C(O1)OC2C(C(C(C(C2O)NC)O)O)N)N)N	KBIFQFMZFNTDKE-DHPLRXPASA-N	No	-4	334.222	0
9839580	fructoselysine	C16488		C12H24N2O7	C(CCNCC(=O)C(C(C(CO)O)O)O)CC(C(=O)O)N	BFSYFTQDGRDJNV-AYHFEMFVSA-N	No	-5.5	308.158	0
3431	fumonisin b1		HMDB0034702	C34H59NO15	CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	UVBUBMSSQKOIBE-UHFFFAOYSA-N	No	-0.5	721.388	0
13894653	gamma-L-Glutamyl-L-methionine sulfoxide		HMDB0038613	C10H18N2O6S	CS(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)N	NEVSWSOSRAOCGK-UHFFFAOYSA-N	No	-4.7	294.089	0
22833626	Ganglioside GA1 (d18:1/16:0)		HMDB0004902	C60H110N2O23	CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	OJVSVTBGNHQDJH-LEOVTFLHSA-N	No	5.4	1226.75	0
22833623	Ganglioside GA2 (d18:1/25:0)		HMDB0004898	C63H118N2O18	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	KQEYYQSVAUWHOM-AEBCTMJPSA-N	No	11.9	1190.838	0
53481135	Ganglioside GD3 (d18:0/18:0)		HMDB0011859	C70H127N3O29	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(CCCCCCCCCCCCCCC)O	FJMABRAWCVMJNO-DJBDXNLDSA-N	No	5.8	1473.856	0
53481139	Ganglioside GD3 (d18:0/22:0)		HMDB0011863	C74H135N3O29	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(CCCCCCCCCCCCCCC)O	RBGHSEPWFCKRML-WJTIAGGISA-N	No	8	1529.918	0
20057299	Ganglioside GM1 (18:1/22:0)		HMDB0004858	C77H139N3O31	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	JAHOWBLJDGAXHZ-BKUPIOQXSA-N	No	6.2	1601.939	0
53481177	Ganglioside GM2 (d18:0/22:0)		HMDB0011901	C72H132N2O26	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)CC(=O)C)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(CCCCCCCCCCCCCCC)O	SFROWSJBSGFMHF-XHKZMPLESA-N	No	8.8	1440.907	0
1576	Methcathinone		HMDB0041927	C10H13NO	CC(C(=O)C1=CC=CC=C1)NC	LPLLVINFLBSFRP-UHFFFAOYSA-N	No	1.6	163.1	0
5316216	Curdione			C15H24O2	CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C	KDPFMRXIVDLQKX-IZZDOVSWSA-N	No	2.7	236.178	0
22728543	AcOEt water			C4H10O3	CCOC(=O)C.O	MHYCRLGKOZWVEF-UHFFFAOYSA-N	Yes	NA	106.063	0
9863672	Ripasudil			C15H18FN3O2S	CC1CNCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)F	QSKQVZWVLOIIEV-NSHDSACASA-N	No	1.5	323.11	0
129844368	ripasudil hydrochloride			C15H19ClFN3O2S	CC1CNCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)F.Cl	COBSKSLDBJBGEK-RFVHGSKJSA-N	Yes	NA	359.087	0
11625386	887375-67-9	D10463		C15H23ClFN3O4S	CC1CNCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)F.O.O.Cl	CMDJNMACGABCKQ-XVSRHIFFSA-N	Yes	NA	395.108	0
7425	CITRAZINIC ACID			C6H5NO4	C1=C(C=C(NC1=O)O)C(=O)O	CSGQJHQYWJLPKY-UHFFFAOYSA-N	No	-0.7	155.022	0
706132	187795-50-2			C9H9N3S2	C=CCN1C(=NNC1=S)C2=CC=CS2	PKFGYLPKWBDFLD-UHFFFAOYSA-N	No	2.3	223.024	0
5330286	Palbociclib	D10372		C24H29N7O2	CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C	AHJRHEGDXFFMBM-UHFFFAOYSA-N	No	1.8	447.238	0
312376	N,N-dimethylhydrazinecarboxamide			C3H9N3O	CN(C)C(=O)NN	PGLFGNJUOPLFLV-UHFFFAOYSA-N	No	-1.6	103.075	0
43859	TRANS-PERMETHRIN			C21H20Cl2O3	CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	RLLPVAHGXHCWKJ-MJGOQNOKSA-N	No	6.5	390.079	0
11821519	Vanadyl acetylacetonate			C10H16O5V	CC(=CC(=O)C)O.CC(=CC(=O)C)O.O=[V]	FSJSYDFBTIVUFD-SUKNRPLKSA-N	Yes	NA	267.044	0
56928390	Seletalisib			C23H14ClF3N6O	C1=CC2=CC(=C(N=C2C(=C1)Cl)C3=C[N+](=CC=C3)[O-])C(C(F)(F)F)NC4=NC=NC5=C4N=CC=C5	LNLJHGXOFYUARS-OAQYLSRUSA-N	No	4	482.087	0
11236	SEMICARBAZIDE HYDROCHLORIDE	C19521		CH6ClN3O	C(=O)(N)NN.Cl	XHQYBDSXTDXSHY-UHFFFAOYSA-N	Yes	NA	111.02	0
441945	Saikosaponin BK1	C08976		C48H78O17	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	PYJMYPPFWASOJX-YSNVVKQWSA-N	No	1.6	926.524	0
15602270	Ganoderiol I		HMDB0037778	C31H50O5	CC(CCC=C(CO)CO)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)OC)C)C)O	SQJBJGSQYVYNPM-UHFFFAOYSA-N	No	4	502.366	0
9382	Azamethonium bromide			C13H33Br2N3	CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC.[Br-].[Br-]	UPCIBFUJJLCOQG-UHFFFAOYSA-L	Yes	NA	391.102	0
132610072	Lacto-ghrestatin			C43H79N11O13S	CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NCC(=O)O)NC(=O)C(CC(C)C)N	WHWNROZPSNMJLX-ZJODVRCKSA-N	No	-3.8	989.558	0
159603	Resiquimod			C17H22N4O2	CCOCC1=NC2=C(N1CC(C)(C)O)C3=CC=CC=C3N=C2N	BXNMTOQRYBFHNZ-UHFFFAOYSA-N	No	1.3	314.174	0
452239	3,5-Di-O-galloylshikimic acid			C21H18O13	C1C(C(C(C=C1C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O	GASRJYBPBZZTBO-IIDMSEBBSA-N	No	0.6	478.075	0
46943432	1260907-17-2			C22H22ClN5O2	CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C	AAAQFGUYHFJNHI-SFHVURJKSA-N	No	2.9	423.146	0
15787963	Arsenopyrite			AsFeS	[S-][As]=[Fe+]	NBAXRGRGNQMFAI-UHFFFAOYSA-N	No	NA	162.829	0
9823846	182004-65-5			C17H21N3O6S2	CS(=O)(=O)O.C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]	WGIKEBHIKKWJLG-UHFFFAOYSA-N	Yes	NA	427.087	0
71571502	Calycosin-7-glucoside			C22H22O10	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O	WACBUPFEGWUGPB-JQQDRUSQSA-N	No	0.6	446.121	0
87691	Loganin	C01433		C17H26O10	CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O	AMBQHHVBBHTQBF-UOUCRYGSSA-N	No	-1.4	390.153	0
49803313	Gilteritinib	D10709		C29H44N8O3	CCC1=NC(=C(N=C1NC2CCOCC2)NC3=CC(=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC)C(=O)N	GYQYAJJFPNQOOW-UHFFFAOYSA-N	No	3.5	552.354	0
115159	CHEMBL196431	C16659		C20H23N	CC=C1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3	AJRJPORIQGYFMT-UHFFFAOYSA-N	No	5.2	277.183	0
36392	FLUCHLORALIN	C18730		C12H13ClF3N3O4	CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]	MNFMIVVPXOGUMX-UHFFFAOYSA-N	No	5	355.055	0
3773	Isonipecotic acid			C6H11NO2	C1CNCCC1C(=O)O	SRJOCJYGOFTFLH-UHFFFAOYSA-N	No	-3	129.079	0
9920716	Amifampridine phosphate	D10689		C5H10N3O4P	C1=CN=CC(=C1N)N.OP(=O)(O)O	KAICRBBQCRKMPO-UHFFFAOYSA-N	Yes	NA	207.041	0
122706930	UNII-6XJF4EZC5Z			C261H449N91O56	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(C)C)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC7=CNC=N7)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)N	SSOORFWOBGFTHL-OTEJMHTDSA-N	No	-13.2	5756.515	0
11379664	Mangosteen			C4H16CoO8	CC(=O)O.CC(=O)O.O.O.O.O.[Co]	CIVRUWGUEDXBED-UHFFFAOYSA-N	Yes	NA	251.018	0
5281650	alpha-Mangostin	C10080	HMDB0035796	C24H26O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)OC)CC=C(C)C)O)C	GNRIZKKCNOBBMO-UHFFFAOYSA-N	No	6.3	410.173	0
16760633	Rho Kinase Inhibitor			C16H23Cl2N3O2S	CC1CNCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)C.Cl.Cl	BFOPDSJOLUQULZ-FFXKMJQXSA-N	Yes	NA	391.089	0
206666	Diphenidine			C19H23N	C1CCN(CC1)C(CC2=CC=CC=C2)C3=CC=CC=C3	JQWJJJYHVHNXJH-UHFFFAOYSA-N	No	4.6	265.183	0
9986	4-Fluoroamphetamine			C9H12FN	CC(CC1=CC=C(C=C1)F)N	DGXWNDGLEOIEGT-UHFFFAOYSA-N	No	1.9	153.095	0
76310	2-Aminoindan			C9H11N	C1C(CC2=CC=CC=C21)N	LMHHFZAXSANGGM-UHFFFAOYSA-N	No	1.7	133.089	0
52911279	Methoxetamine			C15H21NO2	CCNC1(CCCCC1=O)C2=CC(=CC=C2)OC	LPKTWLVEGBNOOX-UHFFFAOYSA-N	No	2.3	247.157	0
436156	Methiopropamine			C8H13NS	CC(CC1=CC=CS1)NC	HPHUWHKFQXTZPS-UHFFFAOYSA-N	No	1.9	155.077	0
50878551	928822-98-4			C17H22N2O	COC1=CC2=C(C=C1)NC=C2CCN(CC=C)CC=C	HGRHWEAUHXYNNP-UHFFFAOYSA-N	No	2.8	270.173	0
24801868	4-Acetoxy-DiPT			C18H26N2O2	CC(C)N(CCC1=CNC2=C1C(=CC=C2)OC(=O)C)C(C)C	ZPAOVGZYDSXCPK-UHFFFAOYSA-N	No	3.7	302.199	0
5160	Sarpogrelate	D08508		C24H31NO6	CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O	FFYNAVGJSYHHFO-UHFFFAOYSA-N	No	1.2	429.215	0
9916247	metvan			C28H24N4O5SV	CC1=C2C=CC3=C(C=CN=C3C2=NC=C1)C.CC1=C2C=CC3=C(C=CN=C3C2=NC=C1)C.[O-]S(=O)(=O)[O-].O=[V+2]	MCXKDBCTZOTMSV-UHFFFAOYSA-L	Yes	NA	579.091	0
72792	4,7-Dimethyl-1,10-phenanthroline			C14H12N2	CC1=C2C=CC3=C(C=CN=C3C2=NC=C1)C	JIVLDFFWTQYGSR-UHFFFAOYSA-N	No	3.2	208.1	0
162350	Isovitexin	C01714		C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O	MYXNWGACZJSMBT-VJXVFPJBSA-N	No	0.2	432.106	0
86278269	UNII-3L6NN8ZZKU			C45H87NNaO11P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]	SRLOHQKOADWDBV-NRONOFSHSA-M	Yes	NA	871.591	0
54682040	BMS-707035			C17H19FN4O5S	CN1C(=O)C(=C(N=C1N2CCCCS2(=O)=O)C(=O)NCC3=CC=C(C=C3)F)O	VNIWZCGZPBJWBI-UHFFFAOYSA-N	No	1	410.106	0
10324367	Boceprevir	D08876		C27H45N5O5	CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C	LHHCSNFAOIFYRV-DOVBMPENSA-N	No	3.1	519.342	0
6438341	DiBAC4(3)			C27H40N4O6	CCCCN1C(=O)C(C(=O)N(C1=O)CCCC)C=CC=C2C(=O)N(C(=O)N(C2=O)CCCC)CCCC	ATJCYSYHWGQAET-BUHFOSPRSA-N	No	4.3	516.295	0
656498	Glucotropeolin	C02153		C14H19NO9S2	C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O	QQGLQYQXUKHWPX-LPUQOGTASA-N	No	-0.2	409.05	0
14273	2-Pyridinecarboxaldehyde			C6H5NO	C1=CC=NC(=C1)C=O	CSDSSGBPEUDDEE-UHFFFAOYSA-N	No	0.4	107.037	0
1638753	2-Formylpyridine thiosemicarbazone			C7H8N4S	C1=CC=NC(=C1)C=NNC(=S)N	GXBCCUBTQFNGFA-UHFFFAOYSA-N	No	1.4	180.047	0
101727515	Exendin9-39			C149H234N40O47S	CCC(C)C(C(=NC(CCC(=O)O)C(=NC(CC1=CNC2=CC=CC=C21)C(=NC(CC(C)C)C(=NC(CCCCN)C(=NC(CCC(=N)O)C(=NCC(=NCC(=O)N3CCCC3C(=NC(CO)C(=NC(CO)C(=NCC(=NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=NC(CO)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(CC7=CC=CC=C7)N=C(C(CC(C)C)N=C(C(CCCNC(=N)N)N=C(C(C(C)C)N=C(C(C)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(CSC)N=C(C(CCC(=N)O)N=C(C(CCCCN)N=C(C(CO)N=C(C(CC(C)C)N=C(C(CC(=O)O)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O	DFEYQXZUAHNWDM-XHISAUBHSA-N	No	-0.7	3368.69	0
3034468	31506-32-8			C9H4F17NO2S	CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	SRMWNTGHXHOWBT-UHFFFAOYSA-N	No	5.2	512.969	0
13622	3-METHOXYCATECHOL		HMDB0125538	C7H8O3	COC1=CC=CC(=C1O)O	LPYUENQFPVNPHY-UHFFFAOYSA-N	No	0.8	140.047	0
129892430	3-methoxycatechol sulfate			C7H6O7S	COC1=C2C(=CC(=C1O)O)OS(=O)(=O)O2	KWNPSWVOZWAPLW-UHFFFAOYSA-N	No	0.7	233.983	0
16130897	Sanguiin H-6			C82H54O52	C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C9C7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O	FFZOOOCGCNFHAQ-GWOIDVGPSA-N	No	4.2	1870.158	0
442688	Pedunculagin	C10236		C34H24O22	C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O	IYMHVUYNBVWXKH-ZITZVVOASA-N	No	0.9	784.076	0
73644	Casuarictin	C10212		C41H28O26	C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	SWRFKGRMQVLMKA-JIZJWZDPSA-N	No	2.1	936.087	0
101196665	Lambertianin C			C121H80O76	C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC7=C(C8=C(C(=C(C=C8O1)O)O)O)C(=C(C(=C7OC9=CC(=CC(=C9O)O)C(=O)OC1C2C(C3C(O1)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)OC1=CC(=CC(=C1O)O)C(=O)OC1C4C(C5C(O1)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O5)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O4)O)O)O)O)O)O)C(=O)O3)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)O	JKDVHWQRXXBOIU-JRCJVTSXSA-N	No	6.5	2749.243	0
5909486	Nasutin A			C14H6O6	C1=C(C=C2C3=C1OC(=O)C4=CC(=CC(=C43)OC2=O)O)O	HMANVBHOIJJXNQ-UHFFFAOYSA-N	No	1.8	270.016	0
10461508	Volasertib	D10182		C34H50N8O3	CCC1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C	SXNJFOWDRLKDSF-XKHVUIRMSA-N	No	4.6	618.401	0
159516	Pristimerin	C08633		C30H40O4	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O	JFACETXYABVHFD-WXPPGMDDSA-N	No	6.3	464.293	0
25137904	pristanoyl-CoA			C40H72N7O17P3S	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	XYJPSQPVCBNZHT-TUKYSRJDSA-N	No	2.5	1047.392	0
102430	2-Hydroxytetracosanoic acid	C17873	HMDB0039540	C24H48O3	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O	MSUOLNSQHLHDAS-UHFFFAOYSA-N	No	10.7	384.36	0
11582982	ONO-5334			C21H34N4O4S	CC1CSC(=NNC(=O)C(=O)C(C2CCOCC2)NC(=O)C3CCCCCC3)N1C	BTZCSXIUAFVRTE-CHGLIHOBSA-N	No	3.1	438.23	0
6918493	Ambrisentan	D07077		C22H22N2O4	CC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C	OUJTZYPIHDYQMC-LJQANCHMSA-N	No	3.8	378.158	0
16004692	Macitentan	D10135		C19H20Br2N6O4S	CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br	JGCMEBMXRHSZKX-UHFFFAOYSA-N	No	3.7	587.961	0
440229	(-)-Isocorypalmine	C04118		C20H23NO4	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC	KDFKJOFJHSVROC-INIZCTEOSA-N	No	2.9	341.163	0
135418940	XAV-939			C14H11F3N2OS	C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F	KLGQSVMIPOVQAX-UHFFFAOYSA-N	No	2.3	312.054	0
101781	Flavanomarein			C21H22O11	C1C(OC2=C(C1=O)C=CC(=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O	DGGOLFCPSUVVHX-RTHJTPBESA-N	No	-0.3	450.116	0
44257719	Dulcinoside			C27H30O14	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)O)O)O)O)O)O)O	FESGFDALJOTSAP-WBWDCKPMSA-N	No	-1.4	578.164	0
61060	Isoborneol			C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-XKSSXDPKSA-N	No	2.7	154.136	0
148708	54788-30-6	C17079	HMDB0005874	C9H10BrNO3	C1=CC(=C(C=C1CC(C(=O)O)N)Br)O	HGWOSUKIFQMEIF-UHFFFAOYSA-N	No	-1.7	258.984	0
11682175	Imrecoxib			C21H23NO3S	CCCN1CC(=C(C1=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)S(=O)(=O)C	AXMZZGKKZDJGAZ-UHFFFAOYSA-N	No	3.1	369.14	0
130881	Olmesartan medoxomil	D01204		C29H30N6O6	CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O	UQGKUQLKSCSZGY-UHFFFAOYSA-N	No	3.8	558.223	0
151069	17-AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-JDHGPBJTSA-N	No	2.6	585.305	0
118984462	Insulin degludec			C274H411N65O81S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	FYZPCMFQCNBYCY-WIWKJPBBSA-N	No	-4.9	6101.843	0
11575	IODOBENZENE			C6H5I	C1=CC=C(C=C1)I	SNHMUERNLJLMHN-UHFFFAOYSA-N	No	3.2	203.944	0
3819	kamebakaurin			C20H30O5	CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C	WHSUEVLJUHPROF-UHFFFAOYSA-N	No	1.4	350.209	0
65390	ent-kaurane			C20H34	CC1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C	IVZWRQBQDVHDNG-KUIXFMFUSA-N	No	7.7	274.266	0
26318	87-44-5			C15H24	CC1=CCCC(=C)C2CC(C2CC1)(C)C	NPNUFJAVOOONJE-UHFFFAOYSA-N	No	4.4	204.188	0
9576811	Pugnac			C15H19N3O7	CC(=O)NC1C(C(C(OC1=NOC(=O)NC2=CC=CC=C2)CO)O)O	PBLNJFVQMUMOJY-JXZOILRNSA-N	No	-0.3	353.122	0
122685	1,5-Dicaffeoylquinic acid			C25H24O12	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O	YDDUMTOHNYZQPO-GCBRTHAASA-N	No	1.5	516.127	0
8991	3-Methoxysalicylaldehyde			C8H8O3	COC1=CC=CC(=C1O)C=O	JJVNINGBHGBWJH-UHFFFAOYSA-N	No	1.4	152.047	0
11848225	Cebranopadol	D10436		C24H27FN2O	CN(C)C1(CCC2(CC1)C3=C(CCO2)C4=C(N3)C=CC(=C4)F)C5=CC=CC=C5	CSMVOZKEWSOFER-UHFFFAOYSA-N	No	4.3	378.211	0
16131448	Nociceptin			C79H129N27O22	CC(C)CC(C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N	PULGYDLMFSFVBL-SMFNREODSA-N	No	-10.2	1807.981	0
11717831	BAY 60-6583			C19H17N5O2S	C1CC1COC2=CC=C(C=C2)C3=C(C(=NC(=C3C#N)SCC(=O)N)N)C#N	ZTYHZMAZUWOXNC-UHFFFAOYSA-N	No	2.6	379.11	0
2826713	Krn 7000	C16892		C50H99NO9	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O	VQFKFAKEUMHBLV-BYSUZVQFSA-N	No	16	857.732	0
25062766	Cyt387	D10315		C23H22N6O2	C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N	ZVHNDZWQTBEVRY-UHFFFAOYSA-N	No	2.6	414.18	0
49831257	Filgotinib	D10871		C21H23N5O3S	C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5	RIJLVEAXPNLDTC-UHFFFAOYSA-N	No	1.4	425.152	0
5497174	187389-52-2			C22H30FN3O7	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1	MIFGOLAMNLSLGH-QOKNQOGYSA-N	No	1.9	467.207	0
11066347	APLYSIN	C17132		C15H19BrO	CC1CCC2(C1(OC3=CC(=C(C=C32)Br)C)C)C	AZMIIVUEOLBHBL-LKTVYLICSA-N	No	4.9	294.062	0
25126798	Ruxolitinib	D09959		C17H18N6	C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3	HFNKQEVNSGCOJV-OAHLLOKOSA-N	No	2.1	306.159	0
135395	2-Ethylhexyldiphenyl phosphate			C20H27O4P	CCCCCC(CC)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2	GCTMVWJHICUMRV-UHFFFAOYSA-N	No	6.4	362.165	0
24763	EINECS 232-684-3			C228H382O191	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)COC6(C(C(C(O6)CO)O)O)COC7(C(C(C(O7)CO)O)O)COC8(C(C(C(O8)CO)O)O)COC9(C(C(C(O9)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)COC1(C(C(C(O1)CO)O)O)CO)O)O)O)O	JYJIGFIDKWBXDU-MNNPPOADSA-N	No	-70.2	6178.025	0
12855920	Ginsenoside Rh1			C36H62O9	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C	RAQNTCRNSXYLAH-RFCGZQMISA-N	No	4.3	638.439	0
9864378	Adarotene			C25H26O3	C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC=C(C=C5)C=CC(=O)O)O	QAWBIEIZDDIEMW-FPYGCLRLSA-N	No	6.5	374.188	0
50108	ISOSULFAN BLUE	D04634		C27H31N2NaO6S2	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]	NLUFDZBOHMOBOE-UHFFFAOYSA-M	Yes	NA	566.152	0
11365087	Levamlodipine Besylate			C26H31ClN2O8S	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O	ZPBWCRDSRKPIDG-LMOVPXPDSA-N	Yes	NA	566.149	0
53249492	ACMC-209hbt			C19H17ClN4	C1=CC=C(C=C1)C2=NN(N([NH2+]2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]	LCJINPXTMHVZGV-UHFFFAOYSA-N	Yes	NA	336.114	0
129731676	porphyrin pentachloride			C20H9Cl5N4	C1=CC2=CC3=NC(=C(C4=NC(=CC5=CC=C(N5)C=C1N2)C(=C4Cl)Cl)Cl)C(=C3Cl)Cl	OOXBRSDZUSQUOC-UHFFFAOYSA-N	No	5.9	481.924	0
67979346	Lanabecestat	D10946		C26H28N4O	CC#CC1=CC(=CN=C1)C2=CC3=C(CC4(C35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2	WKDNQONLGXOZRG-BOPKNSRXSA-N	No	3	412.226	0
13632719	R-(-)-Manidipine			C35H38N4O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	ANEBWFXPVPTEET-JGCGQSQUSA-N	No	5.6	610.279	0
13632718	S-(+)-Manidipine			C35H38N4O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	ANEBWFXPVPTEET-YTTGMZPUSA-N	No	5.6	610.279	0
23663621	LITHIUM SALICYLATE			C7H5LiO3	[Li+].C1=CC=C(C(=C1)C(=O)[O-])O	PSBOOKLOXQFNPZ-UHFFFAOYSA-M	Yes	NA	144.04	0
22024915	Icotinib			C22H21N3O4	C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4	QQLKULDARVNMAL-UHFFFAOYSA-N	No	3.1	391.153	0
11315474	Apatinib			C24H23N5O	C1CCC(C1)(C#N)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4	WPEWQEMJFLWMLV-UHFFFAOYSA-N	No	4.1	397.19	0
26180	Accelerator CDC			C10H20CuN2S4	CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cu+2]	OBBCYCYCTJQCCK-UHFFFAOYSA-L	Yes	NA	358.981	0
11615303	40465-66-5	C18565		C3H11N2O5P	C(C(=O)O)NCP(=O)(O)O.N	PDYXIVPKOMYDOK-UHFFFAOYSA-N	Yes	NA	186.041	0
24780598	Danirixin	D10387		C19H21ClFN3O4S	CC1=C(C=CC=C1F)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)C3CCCNC3)O	NGYNBSHYFOFVLS-LBPRGKRZSA-N	No	3.1	441.093	0
9865554	473727-83-2			C21H23N3O5	CCC(C1=CC=C(O1)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C	RXIUEIPPLAFSDF-CYBMUJFWSA-N	No	3.1	397.164	0
135413553	Etifoxine	D07320		C17H17ClN2O	CCN=C1NC2=C(C=C(C=C2)Cl)C(O1)(C)C3=CC=CC=C3	IBYCYJFUEJQSMK-UHFFFAOYSA-N	No	4.1	300.103	0
6918248	Flibanserin	D02577		C20H21F3N4O	C1CN(CCN1CCN2C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C(F)(F)F	PPRRDFIXUUSXRA-UHFFFAOYSA-N	No	3.3	390.167	0
44632368	Esketamine hydrochloride	D10627		C13H17Cl2NO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl	VCMGMSHEPQENPE-ZOWNYOTGSA-N	Yes	NA	273.069	0
91687	Anilofos	C18394		C13H19ClNO3PS2	CC(C)N(C1=CC=C(C=C1)Cl)C(=O)CSP(=S)(OC)OC	NXQDBZGWYSEGFL-UHFFFAOYSA-N	No	3.8	367.023	0
3025845	Bis(agmatine)oxalamide			C12H26N8O2	C(CCN=C(N)N)CNC(=O)C(=O)NCCCCN=C(N)N	LJNNDZUYUVWDBY-UHFFFAOYSA-N	No	-2.4	314.218	0
16678941	936727-05-8	D10134		C24H18F2N2O5	CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O	UFSKUSARDNFIRC-UHFFFAOYSA-N	No	4.4	452.118	0
14299601	3'-Hydroxystanozolol		HMDB0006001	C21H32N2O2	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NNC5=O)C	SWPAIUOYLTYQKK-YEZTZDHTSA-N	No	4	344.246	0
91864521	UNII-XUH21YGS7O			C113H170N34O31S9	CCC(C)C1C(=O)NC(C(=O)NC2CSSCC3C(=O)NC4CSSCC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(C(C)CC)NC(=O)C5CCCN5C(=O)C(CC6=CC=CC=C6)NC(=O)C(CC7=CNC=N7)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)N)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(NC(=O)CNC(=O)C(CSSCC(C(=O)NCC(=O)N3)NC2=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CC8=CNC=N8)CCCNC(=N)N)CO)CCCCN)CCSC)CC9=CC=CC=C9	XJOTXKZIRSHZQV-RXHOOSIZSA-N	No	-10.9	2788.029	0
3083848	Bakuchicin			C11H6O3	C1=CC2=C(C=CC(=O)O2)C3=C1C=CO3	HMUJHZNYHJMOHR-UHFFFAOYSA-N	No	2.3	186.032	0
5288674	alvespimycin			C32H48N4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC	KUFRQPKVAWMTJO-LMZWQJSESA-N	No	2	616.347	0
4476321	17-DMAG			C32H48N4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC	KUFRQPKVAWMTJO-UHFFFAOYSA-N	No	2	616.347	0
16760588	JSH-23			C16H20N2	CC1=CC(=C(C=C1)NCCCC2=CC=CC=C2)N	YMFNPBSZFWXMAD-UHFFFAOYSA-N	No	3.9	240.163	0
11519069	Umeclidinium bromide	D10181		C29H34BrNO2	C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.[Br-]	PEJHHXHHNGORMP-UHFFFAOYSA-M	Yes	NA	507.177	0
2241	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-UHFFFAOYSA-N	No	2.5	791.482	0
90488861	VO-OHpic			C12H10N2O8V-	C1=CC(=C(N=C1)C(=O)O)O.C1=CC(=C(N=C1)C(=O)O)O.[O-][V]=O	DUQTXODYOYERFR-UHFFFAOYSA-N	Yes	NA	360.988	-1
445892	139306-10-8			C10H15NO	CC(C1=CC(=CC=C1)O)N(C)C	GQZXRLWUYONVCP-QMMMGPOBSA-N	No	1.8	165.115	0
2762614	92557-81-8			C25H15NO9	C1CC(=O)N(C1=O)OC(=O)C2=CC3=C(C=C2)C(=O)OC34C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O	VDABVNMGKGUPEY-UHFFFAOYSA-N	No	2.4	473.075	0
9837243	Brivaracetam	D08879		C11H20N2O2	CCCC1CC(=O)N(C1)C(CC)C(=O)N	MSYKRHVOOPPJKU-BDAKNGLRSA-N	No	1	212.152	0
118202	Magnesium fytate			C6H16MgO24P6	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)([O-])[O-])OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Mg+2]	IWEDUKDKQUXPLH-UHFFFAOYSA-L	Yes	NA	681.831	0
9907284	MIV-150			C19H17FN4O3	CCC(=O)C1=C(C(=C(C=C1)F)C2CC2NC(=O)NC3=NC=C(C=C3)C#N)O	NKPHEWJJTGPRSL-OCCSQVGLSA-N	No	2.3	368.128	0
37840	1,2-BIS(2,4,6-TRIBROMOPHENOXY)ETHANE			C14H8Br6O2	C1=C(C=C(C(=C1Br)OCCOC2=C(C=C(C=C2Br)Br)Br)Br)Br	YATIGPZCMOYEGE-UHFFFAOYSA-N	No	7.7	687.556	0
441143	Actinorhodin	C06691		C32H26O14	CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6C(OC(CC6=C5O)CC(=O)O)C)O)O	MGFJRQUGYNFFDQ-WYUUTHIRSA-N	No	1.9	634.132	0
135515151	undecylprodigiosin			C25H35N3O	CCCCCCCCCCCC1=CC=C(N1)C=C2C(=CC(=N2)C3=CC=CN3)OC	HIYSWASSDOXZLC-MOHJPFBDSA-N	No	7.2	393.278	0
3330960	2-(trimethylazaniumyl)ethyl phosphate			C5H13NO4P-	C[N+](C)(C)CCOP(=O)([O-])[O-]	YHHSONZFOIEMCP-UHFFFAOYSA-M	No	-1.7	182.058	-1
76168	Diclazepam			C16H12Cl2N2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3Cl	VPAYQWRBBOGGPY-UHFFFAOYSA-N	No	3.1	318.033	0
382831	Pomolic acid			C30H48O4	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O	ZZTYPLSBNNGEIS-OPAXANQDSA-N	No	5.9	472.355	0
9851181	Isorhoifolin			C27H30O14	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O	FKIYLTVJPDLUDL-SLNHTJRHSA-N	No	-0.8	578.164	0
6479915	Methyl rosmarinate			C19H18O8	COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O	XHALVRQBZGZHFE-BBOMDTFKSA-N	No	2.7	374.1	0
639655	Rosmarinate			C18H16O8	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	DOUMFZQKYFQNTF-GIZXNFQBSA-N	No	2.4	360.085	0
101669210	2-sulfoxymethylfuran			C5H6O5S	C1=COC(=C1)COS(=O)(=O)O	ARHBKANMCICMIT-UHFFFAOYSA-N	No	0	177.994	0
73670	Clofentezine	C18576		C14H8Cl2N4	C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl	UXADOQPNKNTIHB-UHFFFAOYSA-N	No	3.2	302.013	0
23712772	INT-767			C25H43NaO6S	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCOS(=O)(=O)[O-])C)C)O.[Na+]	TXIWHUPIUUZFFK-PMWRKVJASA-M	Yes	NA	494.268	0
447410	COMPOUND 23			C40H37N3O10	CC(=O)NC(CC1=CC=C(C2=CC=CC=C12)N(C3=CC=CC=C3C(=O)O)C(=O)C(=O)O)C(=O)NCCCCCOC4=CC5=CC=CC=C5C=C4C(=O)O	URRKGBLRIVECAH-YTTGMZPUSA-N	No	6	719.248	0
6439522	Tapinarof			C17H18O2	CC(C)C1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O	ZISJNXNHJRQYJO-CMDGGOBGSA-N	No	4.6	254.131	0
4668801	448906-42-1			C14H10N2O3S	COC(=O)C1=CSC(=N1)C(=O)C2=CNC3=CC=CC=C32	KDDXOGDIPZSCTM-UHFFFAOYSA-N	No	2.9	286.041	0
11153672	cudratricusxanthone A			C23H24O6	CC(=CCC1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3C(C)(C)C=C)O)O)C	FUEJTEBWTNXAPG-UHFFFAOYSA-N	No	6	396.157	0
14965368	38776-76-0			C20H34O5	CC1C2CCC3C(C2(CC(C4(C1CC(C4(C)C)O)O)O)CC3(C)O)O	IGKWESNBSFVVHE-LPCSGTFSSA-N	No	1.7	354.241	0
20842	GRAYANOTOXIN I			C22H36O7	CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O	NXCYBYJXCJWMRY-RSJQAJMGSA-N	No	0.8	412.246	0
3511	Andromedol			C20H34O6	CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C	BWMFRQKICHXLSH-UHFFFAOYSA-N	No	0.3	370.236	0
5494449	Tozasertib	D08279		C23H28N8OS	CC1=CC(=NN1)NC2=NC(=NC(=C2)N3CCN(CC3)C)SC4=CC=C(C=C4)NC(=O)C5CC5	GCIKSSRWRFVXBI-UHFFFAOYSA-N	No	3.4	464.211	0
6708635	Caviunin			C19H18O8	COC1=CC(=C(C=C1C2=COC3=CC(=C(C(=C3C2=O)O)OC)O)OC)OC	SHONUJDWRZAHCQ-UHFFFAOYSA-N	No	2.9	374.1	0
44192273	alamandine	C20971		C40H62N12O9	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N	QVMYBFKDLPBYSO-GIGALADGSA-N	No	-2.1	854.476	0
57345277	sucrose hydrate			C12H24O12	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O.O	DMWUPDDAEMDGMO-AKSHDPDZSA-N	Yes	NA	360.127	0
23998	Fermium			Fm	[Fm]	MIORUQGGZCBUGO-UHFFFAOYSA-N	No	NA	257.095	0
10314851	UNII-T64K7YD33B			C22H26N2O	C=CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3	RFQNLMWUIJJEQF-UHFFFAOYSA-N	No	4.2	334.205	0
10322911	Demethylzeylasteral			C29H36O6	CC12CCC(CC1C3(CCC4(C5=CC(=C(C(=C5C(=O)C=C4C3(CC2)C)C=O)O)O)C)C)(C)C(=O)O	ZDZSFWLPCFRASW-CPISFEQASA-N	No	6.2	480.251	0
8794	Phenylacetonitrile	C16074	HMDB0034171	C8H7N	C1=CC=C(C=C1)CC#N	SUSQOBVLVYHIEX-UHFFFAOYSA-N	No	1.6	117.058	0
15940724	Genistein 7-O-glucuronide		HMDB0041739	C21H18O11	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	JIVINIISUDEORF-ZFORQUDYSA-N	No	1.1	446.085	0
18503	1,5-Diisocyanatonaphthalene	C19464		C12H6N2O2	C1=CC2=C(C=CC=C2N=C=O)C(=C1)N=C=O	SBJCUZQNHOLYMD-UHFFFAOYSA-N	No	4.8	210.043	0
16720	1,5-Diaminonaphthalene	C19463		C10H10N2	C1=CC2=C(C=CC=C2N)C(=C1)N	KQSABULTKYLFEV-UHFFFAOYSA-N	No	2.1	158.084	0
135398520	1384426-12-3			C16H14BrNO5S	C1=C(C=C(C(=C1O)O)O)CNC(=S)C=CC2=CC(=C(C(=C2)Br)O)O	NIPUPOUEGOSAAO-OWOJBTEDSA-N	No	2.6	410.978	0
49771836	5'-TCGTCGTTTTGTCGTTTTGTCGTT-3'			C236H304N70O159P24	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O	SCWBTNQKFZZZTM-UHFFFAOYSA-N	No	-47.2	7407.162	0
7762	ETHYL BUTYRATE		HMDB0033889	C6H12O2	CCCC(=O)OCC	OBNCKNCVKJNDBV-UHFFFAOYSA-N	No	1.3	116.084	0
29145	Cysteine methyl ester	D08164		C4H9NO2S	COC(=O)C(CS)N	MCYHPZGUONZRGO-VKHMYHEASA-N	No	-0.5	135.035	0
11296495	CHEMBL199839			C30H32Cl3N5O3	CCNC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NCCC3=C(C=C(C=C3)Cl)Cl)NC(=O)C4=CC(=CC=C4)Cl	VPDHCRDNIQTCFU-UHFFFAOYSA-N	No	5.8	615.157	0
159367	Magnesium aluminate			Al2MgO4	[O-][Al]=O.[O-][Al]=O.[Mg+2]	VPBIQXABTCDMAU-UHFFFAOYSA-N	Yes	NA	141.928	0
66205	Selenium tetrachloride			Cl4Se	Cl[Se](Cl)(Cl)Cl	LNBXMNQCXXEHFT-UHFFFAOYSA-N	No	NA	221.789	0
178536	N-Desmethyl zolmitriptan			C15H19N3O2	CNCCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3	QGGCHSMZXKNGCK-LBPRGKRZSA-N	No	1.7	273.148	0
25082538	COMPSTATIN			C66H99N23O17S2	CCC(C)C(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)C)CCC(=O)N)CC(=O)O)CC2=CNC3=CC=CC=C32)CC4=CN=CN4)CC5=CN=CN5)CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)N)N	RDTRHBCZFDCUPW-KWICJJCGSA-N	No	-6.7	1549.703	0
79858	2-Amino-5-bromobenzoic acid			C7H6BrNO2	C1=CC(=C(C=C1Br)C(=O)O)N	CUKXRHLWPSBCTI-UHFFFAOYSA-N	No	1.6	214.958	0
10306730	AIP-1			C43H60N8O13S2	CCC(C)C1C(=O)NC(C(=O)SCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)N)CCSC	QPIROHVZMLYRNN-YRNJLPRFSA-N	No	-1.7	960.372	0
6857369	L-Guluronic acid			C6H10O7	C(=O)C(C(C(C(C(=O)O)O)O)O)O	IAJILQKETJEXLJ-SQOUGZDYSA-N	No	-2.6	194.043	0
13165	2-HYDROXYETHYL ACRYLATE			C5H8O3	C=CC(=O)OCCO	OMIGHNLMNHATMP-UHFFFAOYSA-N	No	-0.2	116.047	0
44241473	SR1001			C15H13F6N3O4S2	CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O	OZBSSKGBKHOLGA-UHFFFAOYSA-N	No	2.9	477.025	0
135398564	8-Oxo-dgtp			C10H12N5O14P3-4	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O	BUZOGVVQWCXXDP-VPENINKCSA-J	No	-6.8	518.959	-4
28781	Reactive red 2			C19H10Cl2N6Na2O7S2	C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=NC(=NC(=N4)Cl)Cl)O.[Na+].[Na+]	XWZDJOJCYUSIEY-UHFFFAOYSA-L	Yes	NA	613.922	0
24775005	Erismodegib	D10119		C26H26F3N3O3	CC1CN(CC(O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F	VZZJRYRQSPEMTK-CALCHBBNSA-N	No	5.8	485.193	0
471	dihydroquercetin		HMDB0125371	C15H12O7	C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	CXQWRCVTCMQVQX-UHFFFAOYSA-N	No	1.5	304.058	0
46216796	Pacritinib			C28H32N4O3	C1CCN(C1)CCOC2=C3COCC=CCOCC4=CC=CC(=C4)C5=NC(=NC=C5)NC(=C3)C=C2	HWXVIOGONBBTBY-ONEGZZNKSA-N	No	3.8	472.247	0
7009644	H-SER-GLY-OH			C5H10N2O4	C(C(C(=O)NCC(=O)O)N)O	WOUIMBGNEUWXQG-VKHMYHEASA-N	No	-4.7	162.064	0
6918011	Lanreotide			C54H69N11O10S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N	PUDHBTGHUJUUFI-SCTWWAJVSA-N	No	2.5	1095.467	0
151383	Fidaxomicin			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-UHFFFAOYSA-N	No	6.4	1056.425	0
53319961	OP-1118		HMDB0060859	C48H68Cl2O17	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)O)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	MWZWKUKATWMWGS-KJJILEKPSA-N	No	4.8	986.383	0
13653606	UNII-3F7C9J1LS7			C24H26N2O2	C1CN(CCC1N(C2=CC=CC=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4	FZJVHWISUGFFQV-UHFFFAOYSA-N	No	4.6	374.199	0
73354465	Colistin methanesulfonate			C53H102N16O16S	CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O.CS(=O)(=O)O	JPSLIQUWHBPNBM-NBKAJXASSA-N	Yes	NA	1250.738	0
6850808	Caspofungin acetate	D02501		C56H96N10O19	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O	OGUJBRYAAJYXQP-LLXMLGLCSA-N	Yes	NA	1212.685	0
123329	Amino radical			H2N	[NH2]	MDFFNEOEWAXZRQ-UHFFFAOYSA-N	No	-0.7	16.019	0
10033935	Ellagitannin			C44H32O27	CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC5C(C(O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O	DVBQHEGQMJLCBQ-VFBNLJSFSA-N	No	0.2	992.113	0
10038868	475231-21-1			C16H16O4	COC1=CC(=CC(=C1)C=CC2=CC(=C(C=C2)O)O)OC	UQRBFXIUUDJHSN-ONEGZZNKSA-N	No	3.5	272.105	0
5473050	Pinostilbene	C20154		C15H14O3	COC1=CC(=CC(=C1)O)C=CC2=CC=C(C=C2)O	KUWZXOMQXYWKBS-NSCUHMNNSA-N	No	3.5	242.094	0
57330086	CHEMBL2417553			C18H16N2	CC1=CC(=CN=C1)CC2=CN=C(C=C2)C3=CC=CC=C3	FLLIVPRKOUZFTG-UHFFFAOYSA-N	No	3.7	260.131	0
4369563	IODODIFLUNISAL			C13H7F2IO3	C1=CC(=C(C=C1F)F)C2=CC(=C(C(=C2)I)O)C(=O)O	SSYOLLIRAAWGDJ-UHFFFAOYSA-N	No	5.1	375.941	0
135564749	1044870-39-4	D11131		C20H22N2O5	CC1=CC(=CC(=C1OCCO)C)C2=NC3=CC(=CC(=C3C(=O)N2)OC)OC	NETXMUIMUZJUTB-UHFFFAOYSA-N	No	2.3	370.153	0
24633	cadmium(2+) dichloride	C15233		CdCl2	[Cl-].[Cl-].[Cd+2]	YKYOUMDCQGMQQO-UHFFFAOYSA-L	Yes	NA	183.841	0
11969006	Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O	LATYEZNGPQKAIK-ZNHABTHLSA-N	No	0.7	584.189	0
102000323	Benzoylalbiflorin			C30H32O12	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)O)O)O)O	ZHQGREQIJCCKHT-TUSVETBFSA-N	No	0.7	584.189	0
13715114	2-Deoxy-2-fluoro-D-glucose			C6H11FO5	C(C(C(C(C(C=O)F)O)O)O)O	AOYNUTHNTBLRMT-UHFFFAOYSA-N	No	-2.4	182.059	0
132277760	pristanoyl-carnitine			C26H51NO4	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	FHPRYCGDBWUDRQ-UHFFFAOYSA-N	No	7.5	441.382	0
121892	Retigabine	"C13826;D09569"		C16H18FN3O2	CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N	PCOBBVZJEWWZFR-UHFFFAOYSA-N	No	2.8	303.138	0
656732	XE991	C13779		C26H20N2O	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5	KHJFBUUFMUBONL-UHFFFAOYSA-N	No	4.9	376.158	0
77082	Bendamustine hydrochloride	D07085		C16H22Cl3N3O2	CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl	ZHSKUOZOLHMKEA-UHFFFAOYSA-N	Yes	NA	393.078	0
35375	ETOFENAMATE	D04102		C18H18F3NO4	C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F	XILVEPYQJIOVNB-UHFFFAOYSA-N	No	4.7	369.119	0
68894304	UNII-SL4C60689M			C21H30N4O2	CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3	ZWCCSIUBHCZKOY-GOSISDBHSA-N	No	4.2	370.237	0
9604653	Pradefovir Mesylate	D05588		C18H23ClN5O7PS	CS(=O)(=O)O.C1COP(=O)(OC1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C3N=CN=C4N	JXQUAHHUSMJUFV-HZPZRMRQSA-N	Yes	NA	519.074	0
71595981	Vaticaffinol			C57H52O12	CC1=CC=C(C=C1)CC2=C(C=C(C=C2C3C(OC4=C3C(=CC(=C4)O)C(C)C(C5=CC=C(C=C5)O)C6=C(C=C(C=C6CC(C7=CC=C(C=C7)O)OC8=CC=CC(=C8)O)O)O)C9=CC=C(C=C9)O)O)O.O	MUXFZBHCJKAZMW-JEDDWGODSA-N	Yes	NA	928.346	0
495605	Hopeaphenol		HMDB0033013	C56H42O12	C1=CC(=CC=C1C2C(C3=CC(=CC4=C3C(C(O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C26)O)O)O)C7C(C8=C(C=C(C=C8C9C(OC1=C9C7=CC(=C1)O)C1=CC=C(C=C1)O)O)O)C1=CC=C(C=C1)O)O	YQQUILZPDYJDQJ-UHFFFAOYSA-N	No	9.1	906.268	0
56843190	4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-6beta-D-xylopyranosyl-			C26H28O14	C1C(C(C(C(O1)C2=C(OC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)C5=CC=C(C=C5)O)O)O)O	UBAKZDOAVQRDGB-DXNHUJMOSA-N	No	-2.2	564.148	0
94524	2-Chlorotrityl chloride			C19H14Cl2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)Cl	JFLSOKIMYBSASW-UHFFFAOYSA-N	No	6.2	312.047	0
21520684	sulfonamidoethanol			C2H7NO3S	CC(O)S(=O)(=O)N	LOHAMFKEOQZPLB-UHFFFAOYSA-N	No	-1.2	125.015	0
10507011	perfluorooctane sulfonamidoacetic acid			C10H4F17NO4S	C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	AYLOUUCBACYHAB-UHFFFAOYSA-N	No	4.8	556.959	0
5281671	Morusin	C10106	HMDB0036631	C25H24O6	CC(=CCC1=C(OC2=C3C=CC(OC3=CC(=C2C1=O)O)(C)C)C4=C(C=C(C=C4)O)O)C	XFFOMNJIDRDDLQ-UHFFFAOYSA-N	No	5.5	420.157	0
5320692	Praeruptorin C			C24H28O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C	UFUVJROSOIXJGR-IULGZIFLSA-N	No	4.4	428.184	0
91668186	Sacituzumab govitecan			C76H104N12O24S	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)OC(=O)OCC6=CC=C(C=C6)NC(=O)C(CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN7C=C(N=N7)CNC(=O)C8CCC(CC8)CN9C(=O)CC(C9=O)SCC(C(=O)O)N)O	ULRUOUDIQPERIJ-PQURJYPBSA-N	No	-3.3	1600.701	0
158212	Humantenmine			C19H22N2O3	CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC	BIGABVPVCRHEES-BTOOUBFQSA-N	No	1.3	326.163	0
279057	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-UHFFFAOYSA-N	No	1.8	322.168	0
5282452	Pitavastatin		HMDB0041991	C25H24FNO4	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)O)O)O)C4=CC=C(C=C4)F	VGYFMXBACGZSIL-MCBHFWOFSA-N	No	3.5	421.169	0
17166	Nonenal			C9H16O	CCCCCCC=CC=O	BSAIUMLZVGUGKX-UHFFFAOYSA-N	No	3.1	140.12	0
101022369	Fluorescein thiohydantoin			C23H14N2O6S	C1C(=O)N(C(=S)N1)C2=CC(=C(C=C2)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O	QHVMVGMCKWPDHT-UHFFFAOYSA-N	No	1.8	446.057	0
80274	Lotrafiban			C23H32N4O4	CN1CC2=C(C=CC(=C2)C(=O)N3CCC(CC3)C4CCNCC4)NC(C1=O)CC(=O)O	PYZOVVQJTLOHDG-FQEVSTJZSA-N	No	-1.2	428.242	0
102203087	Xyloketal			C30H48O3	CC1(CC2C3=CCC4C(C3(CCC2(CC1O)C)C)(CCC5C46CCC(C5(C)C)(OC6)O)C)C	UQBWPNYUBIBCGZ-GIAMSSOESA-N	No	6.6	456.36	0
10980896	Xyloketal B			C20H26O5	CC1COC2(C1CC3=C4C(=C(C=C3O2)O)CC5C(COC5(O4)C)C)C	CCNANHBVUNZCKA-FCOFOHSNSA-N	No	3.6	346.178	0
68792	Fexinidazole			C12H13N3O3S	CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-]	MIWWSGDADVMLTG-UHFFFAOYSA-N	No	2.5	279.068	0
5460151	2-Furancarboxylate			C5H3O3-	C1=COC(=C1)C(=O)[O-]	SMNDYUVBFMFKNZ-UHFFFAOYSA-M	No	1.2	111.008	-1
7050	91-44-1			C14H17NO2	CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C	AFYCEAFSNDLKSX-UHFFFAOYSA-N	No	3.1	231.126	0
122213	magnesium pyrophosphate			Mg2O7P2	[O-]P(=O)([O-])OP(=O)([O-])[O-].[Mg+2].[Mg+2]	XZTWHWHGBBCSMX-UHFFFAOYSA-J	Yes	NA	221.882	0
158796	R 568 hydrochloride	D06020		C18H23Cl2NO	CC(C1=CC(=CC=C1)OC)NCCCC2=CC=CC=C2Cl.Cl	YJXUXANREVNZLH-PFEQFJNWSA-N	Yes	NA	339.116	0
129644272	pl-10			C62H98N16O22	CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCC(=O)O)NC(=O)CN	HEEWEZGQMLZMFE-QYYXWEJASA-N	No	-9	1418.704	0
13682636	chromium propionate			C9H15CrO6	CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].[Cr+3]	PYXSPTLIBJZHQW-UHFFFAOYSA-K	Yes	NA	271.027	0
12530	TRIDECANOIC ACID	C17076	HMDB0000910	C13H26O2	CCCCCCCCCCCCC(=O)O	SZHOJFHSIKHZHA-UHFFFAOYSA-N	No	4.7	214.193	0
117559	Gallium nitride			GaN	N#[Ga]	JMASRVWKEDWRBT-UHFFFAOYSA-N	No	NA	82.929	0
72810	1,10-Phenanthroline-5,6-dione			C12H6N2O2	C1=CC2=C(C3=C(C=CC=N3)C(=O)C2=O)N=C1	KCALAFIVPCAXJI-UHFFFAOYSA-N	No	0.5	210.043	0
21125002	Glycochenodeoxycholate-3-sulfate		HMDB0002497	C26H43NO8S	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C	DKXXSIJHWWVNMO-GYPHWSFCSA-N	No	3.9	529.271	0
20849182	(3alpha,5beta,7alpha)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-beta-D-Glucopyranosiduronic acid			C30H48O10	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C	GDNGOAUIUTXUES-BWGRGVIUSA-N	No	3.6	568.325	0
71314663	208038-27-1			C30H48O10	CC(CCC(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C	ZTJBLIAPAIPNJE-BWGRGVIUSA-N	No	3.4	568.325	0
25245393	glycochenodeoxycholate sulfate			C26H41NO8S-2	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)OS(=O)(=O)[O-])C	GLYPHOJMMLQNJQ-GYPHWSFCSA-L	No	4.4	527.255	-2
56843276	Urocortin 2			C194H339N63O54S	CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC2=CN=CN2)C(=O)NC(CS)C(=O)N)N	ZEBBPGHOLWPSGI-KPLDDXDLSA-N	No	-10.5	4449.551	0
77993	Eletriptan	D07887	HMDB0014361	C22H26N2O2S	CN1CCCC1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4	PWVXXGRKLHYWKM-LJQANCHMSA-N	No	4.1	382.171	0
169713	35779-43-2			C19H23N3O	CCN(CC)C(=O)C1CNC2CC3=CNC4=CC=CC(=C34)C2=C1	SUXLVXOMPKZBOV-CXAGYDPISA-N	No	2.5	309.184	0
101704	Deethyl-LSD			C18H21N3O	CCNC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	VEBWTGYUIBTVNR-UHFFFAOYSA-N	No	2.4	295.168	0
101635360	2-Oxo-LSD			C20H25N3O2	CCN(CC)C(=O)C1CN(C2CC3C4=C(C2=C1)C=CC=C4NC3=O)C	LEPCXKMUXAQZKG-XURPUJGUSA-N	No	1.1	339.195	0
158738	Norcholic acid			C23H38O5	CC(CC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	SHUYNJFEXPRUGR-RTCCEZQESA-N	No	3.2	394.272	0
219024	Regadenoson	D05711		C15H18N8O5	CNC(=O)C1=CN(N=C1)C2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	LZPZPHGJDAGEJZ-AKAIJSEGSA-N	No	-1.5	390.14	0
16307093	AdipoRon			C27H28N2O3	C1CN(CCC1NC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)CC4=CC=CC=C4	SHHUPGSHGSNPDB-UHFFFAOYSA-N	No	4.7	428.21	0
70678916	N-desmethyl enzalutamide			C20H14F4N4O2S	CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)N)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C	JSFOGZGIBIQRPU-UHFFFAOYSA-N	No	3.2	450.077	0
6450551	Axitinib	D03218		C22H18N4OS	CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4	RITAVMQDGBJQJZ-FMIVXFBMSA-N	No	4.2	386.12	0
95746	6265-56-1			C13H9NO2S	C1=CC=C2C(=C1)N=C(S2)C3=C(C=C(C=C3)O)O	YQIRLDMXXRINIJ-UHFFFAOYSA-N	No	3.5	243.035	0
49773361	Beclabuvir	D10610		C36H45N5O5S	CN1CC2CCC(C1)N2C(=O)C34CC3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8	ZTTKEBYSXUCBSE-VSBZUFFNSA-N	No	4.5	659.314	0
135565610	Hetrombopag			C25H22N4O5	CC1=C(C(=O)N(N1)C2=CC3=C(CCCC3)C=C2)N=NC4=CC=CC(=C4O)C5=CC=C(O5)C(=O)O	YATJUTCKRWETAB-UHFFFAOYSA-N	No	5.4	458.159	0
135565609	UNII-V45T2I862X			C29H36N6O7	CC1=C(C(=O)N(N1)C2=CC3=C(CCCC3)C=C2)N=NC4=CC=CC(=C4O)C5=CC=C(O5)C(=O)O.C(CO)N.C(CO)N	RKEJRDZRWWDSRX-UHFFFAOYSA-N	Yes	NA	580.265	0
101895417	5F-Mdmb-pinaca			C20H28FN3O3	CC(C)(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF	PWEKNGSNNAKWBL-UHFFFAOYSA-N	No	4.2	377.211	0
54695756	Pogostone		HMDB0030703	C12H16O4	CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O	AJFJTORMMHWKFW-UHFFFAOYSA-N	No	2.6	224.105	0
122903	DEHYDROACETIC ACID			C8H8O4	CC1=CC(=O)C(C(=O)O1)C(=O)C	PGRHXDWITVMQBC-UHFFFAOYSA-N	No	0.3	168.042	0
59174488	AVL-292	D10730		C22H22FN5O3	COCCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)NC(=O)C=C)F	KXBDTLQSDKGAEB-UHFFFAOYSA-N	No	3.6	423.171	0
11228693	Morroniside	C17000		C17H26O11	CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC	YTZSBJLNMIQROD-SFBCHFHNSA-N	No	-1.8	406.148	0
46220502	Abemaciclib	D10688		C27H32F2N8	CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F	UZWDCWONPYILKI-UHFFFAOYSA-N	No	3.8	506.272	0
23665584	MYCOPHENOLATE SODIUM	D05095		C17H19NaO6	CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)[O-])OC.[Na+]	DOZYTHNHLLSNIK-JOKMOOFLSA-M	Yes	NA	342.108	0
6918468	PMX-53			C47H65N11O7	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCN=C(N)N	YOKBGCTZYPOSQM-HPSWDUTRSA-N	No	3.3	895.507	0
71360	Iloperidone	D02666		C24H27FN2O4	CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC	XMXHEBAFVSFQEX-UHFFFAOYSA-N	No	4.1	426.195	0
10467350	Normirtazapine		HMDB0060956	C16H17N3	C1CN2C(CN1)C3=CC=CC=C3CC4=C2N=CC=C4	FGLAMNFOHWVQOH-UHFFFAOYSA-N	No	2.8	251.142	0
3973	154447-36-6	C15195		C19H17NO3	C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4	CZQHHVNHHHRRDU-UHFFFAOYSA-N	No	3.1	307.121	0
23724856	UNII-LI4L0R5Y7T	D03115		C28H38Cl2N6O5S2	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.O.Cl.Cl	AACOJGPCMIDLEY-UHFFFAOYSA-N	Yes	NA	672.172	0
86389	Thifluzamide	C18505		C13H6Br2F6N2O2S	CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F	WOSNCVAPUOFXEH-UHFFFAOYSA-N	No	6	527.84	0
66243	lithium metasilicate			Li2O3Si	[Li+].[Li+].[O-][Si](=O)[O-]	PAZHGORSDKKUPI-UHFFFAOYSA-N	Yes	NA	89.994	0
53694941	L-Cysteine, N-acetyl-S-[2-amino-1-(hydroxymethyl)-2-oxoethyl]-			C8H14N2O5S	CC(=O)NC(CSC(CO)C(=O)N)C(=O)O	BPWCIZNAHHZFRX-ZBHICJROSA-N	No	-1.9	250.062	0
104150	52304-36-6	C18830		C11H21NO3	CCCCN(CCC(=O)OCC)C(=O)C	VZRKEAFHFMSHCD-UHFFFAOYSA-N	No	1.2	215.152	0
2735071	Lithium dodecyl sulfate			C12H25LiO4S	[Li+].CCCCCCCCCCCCOS(=O)(=O)[O-]	YFVGRULMIQXYNE-UHFFFAOYSA-M	Yes	NA	272.163	0
193628	N-(2-Hydroxyethyl)acrylamide			C5H9NO2	C=CC(=O)NCCO	UUORTJUPDJJXST-UHFFFAOYSA-N	No	-0.6	115.063	0
11364421	BI 2536			C28H39N7O3	CCC1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C	XQVVPGYIWAGRNI-JOCHJYFZSA-N	No	3.7	521.311	0
16197727	Melanotan	D10511		C78H111N21O19	CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C	UAHFGYDRQSXQEB-LEBBXHLNSA-N	No	-3.5	1645.837	0
5281037	Eprosartan	"C07467;D04040"	HMDB0015014	C23H24N2O4S	CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O	OROAFUQRIXKEMV-LDADJPATSA-N	No	4.5	424.146	0
24764414	Oseni			C37H41N7O5S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3.CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N	LNTORSITGSWVNQ-DYYGGQLPSA-N	Yes	NA	695.289	0
91497	1222-05-5			C18H26O	CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C	ONKNPOPIGWHAQC-UHFFFAOYSA-N	No	4.8	258.198	0
17679	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-BLQFUFGUSA-N	No	-0.1	631.299	0
23337	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-PYHVONRRSA-N	No	0.9	615.304	0
20055771	Benzoylaconine			C32H45NO10	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	DHJXZSFKLJCHLH-KYSNEVMMSA-N	No	-0.3	603.304	0
78358526	Benzoylhypaconine			C31H43NO9	CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC	MDFCJNFOINXVSU-LUOWNJJZSA-N	No	0.3	573.294	0
120682	Neoline			C24H39NO6	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC	XRARAKHBJHWUHW-UHFFFAOYSA-N	No	-0.1	437.278	0
157773	Fuziline			C24H39NO7	CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)C(C5O)OC)O)OC)O)COC	FPECZWKKKKZPPP-JIHBGUTISA-N	No	-1	453.273	0
159891	Talatisamine			C24H39NO5	CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC	BDCURAWBZJMFIK-UHFFFAOYSA-N	No	0.9	421.283	0
165283	Chasmanin			C25H41NO6	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)COC	DBODJJZRZFZBBD-UHFFFAOYSA-N	No	0.5	451.293	0
131900	Peimine	C10830		C27H45NO3	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O	IUKLSMSEHKDIIP-BZMYINFQSA-N	No	4.1	431.34	0
161294	Peimisine			C27H41NO3	CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	KYELXPJVGNZIGC-GKFGJCLESA-N	No	2.7	427.309	0
3741048	NCGC00163903-03			C4F9O3S-	C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F	JGTNAGYHADQMCM-UHFFFAOYSA-M	No	2.3	298.942	-1
11250133	Procyanidin B1		HMDB0029754	C30H26O12	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	XFZJEEAOWLFHDH-UKWJTHFESA-N	No	2.4	578.142	0
3800	jasplakinolide			C36H45BrN4O6	CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C	GQWYWHOHRVVHAP-UHFFFAOYSA-N	No	5.6	708.252	0
80322	imidazo[1,2-a]pyridine-3-carboxamide			C8H7N3O	C1=CC2=NC=C(N2C=C1)C(=O)N	ZMBYQTGAXZOMOO-UHFFFAOYSA-N	No	1	161.059	0
7956	CYANURIC ACID	C06554	HMDB0041861	C3H3N3O3	C1(=O)NC(=O)NC(=O)N1	ZFSLODLOARCGLH-UHFFFAOYSA-N	No	-1.2	129.017	0
9811834	Sacubitril	D10225		C24H29NO5	CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O	PYNXFZCZUAOOQC-UTKZUKDTSA-N	No	3.7	411.205	0
10430040	Sacubitrilat			C22H25NO5	CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O)C(=O)O	DOBNVUFHFMVMDB-BEFAXECRSA-N	No	3	383.173	0
42611257	Vemurafenib	D09996		C23H18ClF2N3O3S	CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)C4=CC=C(C=C4)Cl)F	GPXBXXGIAQBQNI-UHFFFAOYSA-N	No	5	489.073	0
1433	N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE			C10H15N3	CC(=NCC1=CC(=CC=C1)CN)N	RODUKNYOEVZQPR-UHFFFAOYSA-N	No	-0.2	177.127	0
5353430	betaARK1 Inhibitor			C12H9NO6	COC(=O)C1=CC=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-]	YDJPHSNZGRVPCK-NSCUHMNNSA-N	No	2.7	263.043	0
57520598	GLPG0974			C25H25ClN2O4S	CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC(=CC=C4)Cl	MPMKMQHJHDHPBE-RUZDIDTESA-N	No	4.3	484.122	0
10027372	arachidonyl serotonin			C30H42N2O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O	QJDNHGXNNRLIGA-DOFZRALJSA-N	No	7	462.325	0
11250647	Elagolix	D09335		C32H30F5N3O5	CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)CC(C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)F	HEAUOKZIVMZVQL-VWLOTQADSA-N	No	2.6	631.211	0
3719	ingenol			C20H28O5	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO	VEBVPUXQAPLADL-UHFFFAOYSA-N	No	0.2	348.194	0
6918670	Ingenol mebutate	D09393		C25H34O6	CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C	VDJHFHXMUKFKET-WDUFCVPESA-N	No	2	430.236	0
114776	Isoorientin	C01821		C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O	ODBRNZZJSYPIDI-VJXVFPJBSA-N	No	-0.2	448.101	0
73193	Tormentic acid			C30H48O5	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O	OXVUXGFZHDKYLS-BLIWDXROSA-N	No	5	488.35	0
23667651	Sodium butylxanthate			C5H9NaOS2	CCCCOC(=S)[S-].[Na+]	AAJRIJBGDLLRAE-UHFFFAOYSA-M	Yes	NA	171.999	0
8055	BUTYL XANTHATE			C5H10OS2	CCCCOC(=S)S	TUZCOAQWCRRVIP-UHFFFAOYSA-N	No	2.6	150.017	0
11318905	Trofinetide			C13H21N3O6	CC1(CCCN1C(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O	BUSXWGRAOZQTEY-SDBXPKJASA-N	No	-3.9	315.143	0
13267937	SORBITAN MONOSTEARATE			C24H46O6	CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	HVUMOYIDDBPOLL-XGKPLOKHSA-N	No	6.9	430.329	0
140341	18163-47-8			C5H9ISi	C[Si](C)(C)C#CI	HNIRHTRSZDSMOF-UHFFFAOYSA-N	No	NA	223.952	0
56843929	Radavirsen			C253H398N116O87P20	CC1=CN(C(=O)NC1=O)C2CNCC(O2)COP(=O)(N3CC(OC(C3)N4C=C(C(=O)NC4=O)C)COP(=O)(N5CC(OC(C5)N6C=C(C(=O)NC6=O)C)COP(=O)(N7CCNCC7)N8CC(OC(C8)N9C=CC(=NC9=O)N)COP(=O)(N1CC(OC(C1)N1C=C(C(=O)NC1=O)C)COP(=O)(N1CC(OC(C1)N1C=NC2=C1N=CN=C2N)COP(=O)(N1CC(OC(C1)N1C=CC(=NC1=O)N)COP(=O)(N1CC(OC(C1)N1C=C(C(=O)NC1=O)C)COP(=O)(N1CCNCC1)N1CC(OC(C1)N1C=CC(=NC1=O)N)COP(=O)(N1CC(OC(C1)N1C=NC2=C1N=CN=C2N)COP(=O)(N1CC(OC(C1)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(N1CC(OC(C1)N1C=NC2=C1N=CN=C2N)COP(=O)(N1CC(OC(C1)N1C=NC2=C1N=CN=C2N)COP(=O)(N1CC(OC(C1)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(N1CC(OC(C1)N1C=NC2=C1N=CN=C2N)COP(=O)(N1CC(OC(C1)N1C=C(C(=O)NC1=O)C)COP(=O)(N1CCNCC1)N1CC(OC(C1)N1C=C(C(=O)NC1=O)C)COP(=O)(N1CC(OC(C1)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(N1CC(OC(C1)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(N1CC(OC(C1)N1C=CC(=NC1=O)N)COP(=O)(N1CCN(CC1)C(=O)OCCOCCOCCO)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C)N(C)C	UGGITRSRFHZMKU-WEIZIPMPSA-N	No	-31.8	7074.51	0
10198719	2-propylthiazolo[4,5-c]quinolin-4-amine			C13H13N3S	CCCC1=NC2=C(S1)C3=CC=CC=C3N=C2N	NFYMGJSUKCDVJR-UHFFFAOYSA-N	No	3.5	243.083	0
6918540	Dalcetrapib	D09708		C23H35NO2S	CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C	YZQLWPMZQVHJED-UHFFFAOYSA-N	No	7.1	389.239	0
158782	Edotreotide			C65H92N14O18S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O	RZHKDBRREKOZEW-AAXZNHDCSA-N	No	-7.2	1420.616	0
176873	Cilengitide	D03497		C27H40N8O7	CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N	AMLYAMJWYAIXIA-VWNVYAMZSA-N	No	-1	588.302	0
9960285	ATN-161			C23H35N9O8S	CC(=O)N1CCCC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)N	MMHDBUJXLOFTLC-WOYTXXSLSA-N	No	-4.7	597.233	0
5311055	CP-154526			C23H32N4	CCCCN(CC)C1=NC(=NC2=C1C(=CN2C3=C(C=C(C=C3C)C)C)C)C	FHQYJZCJRZHINA-UHFFFAOYSA-N	No	6.2	364.263	0
6450230	Marmin			C19H24O5	CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)O	QYYKWTUUCOTGNS-JIIJFUIFSA-N	No	3	332.162	0
5283572	C16 Sphinganine		HMDB0011760	C34H69NO3	CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCCCCCCCCC)O	GCGTXOVNNFGTPQ-JHOUSYSJSA-N	No	13.4	539.528	0
57339251	UNII-042A8N37WH			C203H311N55O60S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CNC=N3)NC(=O)C(CC4=CNC=N4)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC6=CNC=N6)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)N	DZHSAHHDTRWUTF-SIQRNXPUSA-N	No	-12.2	4513.276	0
69190	Benzoylurea			C8H8N2O2	C1=CC=C(C=C1)C(=O)NC(=O)N	HRYILSDLIGTCOP-UHFFFAOYSA-N	No	1.2	164.059	0
91766	Flufenoxuron	C18430		C21H11ClF6N2O3	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F	RYLHNOVXKPXDIP-UHFFFAOYSA-N	No	6.3	488.036	0
16307	3,3'-DICHLOROBIPHENYL			C12H8Cl2	C1=CC(=CC(=C1)Cl)C2=CC(=CC=C2)Cl	KTXUOWUHFLBZPW-UHFFFAOYSA-N	No	5.2	222	0
216293	Telmisartan-Hydrochlorothiazide			C40H38ClN7O6S2	CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC6=CC=CC=C6N5C)C.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	OZCVMXDGSSXWFT-UHFFFAOYSA-N	Yes	NA	811.201	0
136880	2,3-Dihydrothiophene		HMDB0033875	C4H6S	C1CSC=C1	OXBLVCZKDOZZOJ-UHFFFAOYSA-N	No	1.3	86.019	0
9891226	Epothilone C	C15694		C26H39NO5S	CC1CCCC=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C	BEFZAMRWPCMWFJ-QJKGZULSSA-N	No	5.1	477.255	0
24012277	AP-III-a4			C31H43FN8O3	C1CCC(CC1)CNC2=NC(=NC(=N2)NCC3=CC=C(C=C3)F)NC4=CC=C(C=C4)CC(=O)NCCOCCOCCN	MOVYITHKOHMLHC-UHFFFAOYSA-N	No	4.4	594.344	0
716312	4-FLUORO-L-PHENYLALANINE			C9H10FNO2	C1=CC(=CC=C1CC(C(=O)O)N)F	XWHHYOYVRVGJJY-QMMMGPOBSA-N	No	-1.9	183.07	0
4654	51-65-0	C11217		C9H10FNO2	C1=CC(=CC=C1CC(C(=O)O)N)F	XWHHYOYVRVGJJY-UHFFFAOYSA-N	No	-1.9	183.07	0
23689088	101199-38-6			C15H14NNaO3S2	C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)CCCS(=O)(=O)[O-].[Na+]	VKGYKXFNSKEHED-UHFFFAOYSA-M	Yes	NA	343.031	0
70695640	Colestyramine			C21H30ClN	CCC1=CC=C(C=C1)C(C)CCC2=CC=C(C=C2)[N+](C)(C)C.[Cl-]	KNDHRUPPBXRELB-UHFFFAOYSA-M	Yes	NA	331.207	0
44424393	Antcin B			C29H40O5	CC1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C	DVORYMAGXQGBQK-HPRYJKPLSA-N	No	5.3	468.288	0
53321283	CHEBI:70313			C29H44O6	CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)O)O)C)O)C	RWTLLOHEXIZDCG-DOZCWRSDSA-N	No	4	488.314	0
73891057	Antcamphin B			C26H36O4	CC1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=O)C)C	MRUYIXAKXOAVNW-XXTZWLNDSA-N	No	3.4	412.261	0
76310174	Antcamphin E			C29H42O6	CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)O)C)O)C	UPCGWWQEYSWYOT-GGOZJRRVSA-N	No	4	486.298	0
76328318	Antcamphin F			C29H42O6	CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)O)C)O)C	UPCGWWQEYSWYOT-MTBMFYBCSA-N	No	4	486.298	0
76317400	Antcamphin K			C29H44O5	CC1C(CCC2(C1CC(C3=C2C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O)C)O	GVRZLCAYCZTYBS-CRZBWDKISA-N	No	5.2	472.319	0
76324776	Antcamphin L			C29H44O5	CC1C(CCC2(C1CC(C3=C2C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O)C)O	GVRZLCAYCZTYBS-IZYGUECGSA-N	No	5.2	472.319	0
15786230	172549-40-5			C29H40O5	CC1C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3=CCC4C(C)CCC(=C)C(C)C(=O)O)C)O	ZPSJWLSADLCKBZ-GIMPTUAXSA-N	No	4.3	468.288	0
50900753	Camphoratin A			C29H44O6	CC1C(CCC2(C1CC(C3=C2C(=O)C(C4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O)O)C)O	FNVQVQLJUASNQK-QTDSDZRTSA-N	No	4.6	488.314	0
50900755	Camphoratin C			C29H42O6	CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)O)O)C)C	VQOGQXBQGQLQDY-JUVRMLKSSA-N	No	4.3	486.298	0
15250826	Dehydroeburicoic acid	C16950		C31H48O3	CC(C)C(=C)CCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O	ONFPYGOMAADWAT-OXUZYLMNSA-N	No	7.7	468.36	0
73402	Eburicoic acid			C31H50O3	CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O	UGMQOYZVOPASJF-OXUZYLMNSA-N	No	8	470.376	0
20055038	Sulfurenic acid			C31H50O4	CC(C)C(=C)CCC(C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O	XZEKQUYJGSOILA-JBDXZHTESA-N	No	6.7	486.371	0
56843046	Butylone			C12H15NO3	CCC(C(=O)C1=CC2=C(C=C1)OCO2)NC	CGKQZIULZRXRRJ-UHFFFAOYSA-N	No	1.9	221.105	0
60208608	Pentylone			C13H17NO3	CCCC(C(=O)C1=CC2=C(C=C1)OCO2)NC	DFMLULIEUUXXSA-UHFFFAOYSA-N	No	2.3	235.121	0
50741774	EOSINMETHYLENE-BLUE			C21H9Br4KO5	COC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br.[K+]	NXBZXYJXNIFCRJ-UHFFFAOYSA-M	Yes	NA	699.678	0
187760	55154-30-8			C16H22Cl2N2O	CN(C)C1(CCCCC1)CNC(=O)C2=CC(=C(C=C2)Cl)Cl	JMZROFPPEXCTST-UHFFFAOYSA-N	No	4.1	328.111	0
431865	MT-45			C24H32N2	C1CCC(CC1)N2CCN(CC2)C(CC3=CC=CC=C3)C4=CC=CC=C4	IGBRRSIHEGCUEN-UHFFFAOYSA-N	No	5.4	348.257	0
67833251	Methoxphenidine			C20H25NO	COC1=CC=CC=C1C(CC2=CC=CC=C2)N3CCCCC3	QXXCUXIRBHSITD-UHFFFAOYSA-N	No	4.6	295.194	0
66560	1-Naphthalenesulfonyl chloride			C10H7ClO2S	C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)Cl	DASJFYAPNPUBGG-UHFFFAOYSA-N	No	3.2	225.986	0
87399614	hydroxynonenal			C9H16O2	CCCCCCC=C(C=O)O	STRVVRPNBAHXRJ-UHFFFAOYSA-N	No	3	156.115	0
54726192	ERAVACYCLINE	D10369		C27H31FN4O8	CN(C)C1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F	AKLMFDDQCHURPW-ISIOAQNYSA-N	No	1	558.213	0
54684617	Paquinimod			C21H22N2O3	CCC1=C2C(=CC=C1)N(C(=O)C(=C2O)C(=O)N(CC)C3=CC=CC=C3)C	DIKSYHCCYVYKRO-UHFFFAOYSA-N	No	3.8	350.163	0
56959087	Naloxegol	D10479		C34H53NO11	COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O	XNKCCCKFOQNXKV-ZRSCBOBOSA-N	No	-1	651.362	0
160481	Isosakuranetin	C05334		C16H14O5	COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O	HMUJXQRRKBLVOO-AWEZNQCLSA-N	No	2.7	286.084	0
9831414	Lovaza			C46H70O4	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC.CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC	DTMGIJFHGGCSLO-FIAQIACWSA-N	Yes	NA	686.527	0
129632398	bisphosphonate zoledronic acid			C5H14N2O13P4+2	C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O.O[P+](=O)O.O[P+](=O)O	DOIIKQUOADMRCY-UHFFFAOYSA-P	Yes	NA	433.945	2
53485318	DiSBAC1(3)			C15H16N4O4S2	CN1C(=O)C(C(=O)N(C1=S)C)C=CC=C2C(=O)N(C(=S)N(C2=O)C)C	QYMJOSXSAMGWEZ-AATRIKPKSA-N	No	0.5	380.061	0
6422124	ciproxifan			C16H18N2O2	C1CC1C(=O)C2=CC=C(C=C2)OCCCC3=CN=CN3	ACQBHJXEAYTHCY-UHFFFAOYSA-N	No	2.5	270.137	0
5282800	(10E,12Z)-octadeca-10,12-dienoic acid			C18H32O2	CCCCCC=CC=CCCCCCCCCC(=O)O	GKJZMAHZJGSBKD-NMMTYZSQSA-N	No	7.1	280.24	0
10899435	8-formyl-7-hydroxycoumarin			C10H6O4	C1=CC(=C(C2=C1C=CC(=O)O2)C=O)O	KRBBYDYXQBJMCQ-UHFFFAOYSA-N	No	1.6	190.027	0
1268142	NOOTKATONE	C17914		C15H22O	CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C	WTOYNNBCKUYIKC-JMSVASOKSA-N	No	3.9	218.167	0
161557	Dihydromyricetin	C02906		C15H12O8	C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O	KJXSIXMJHKAJOD-LSDHHAIUSA-N	No	1.1	320.053	0
16823	cyclohex-4-ene-1,2-dicarboxylic acid			C8H10O4	C1C=CCC(C1C(=O)O)C(=O)O	ILUAAIDVFMVTAU-UHFFFAOYSA-N	No	0.4	170.058	0
69471997	SCHEMBL5515664			C26H46O4	CCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCCCCC	SKTZLKSTZLSWAH-UHFFFAOYSA-N	No	9	422.34	0
6439735	14-Hydroxydocosahexaenoic acid			C22H32O3	CCCCCCCCC(C=CC=CC=CC=CC=CC=CC(=O)O)O	RLCOKXQEBHOCJC-HRHXGXCGSA-N	No	6.6	344.235	0
11561674	Apremilast	D08860		C22H24N2O7S	CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC	IMOZEMNVLZVGJZ-QGZVFWFLSA-N	No	1.8	460.13	0
656969	Phosphodiesterase 4 Inhibitor			C14H15N3O4	CCOC(=O)C1=C(N(N=C1C)C2=CC(=CC=C2)[N+](=O)[O-])C	MSYGAHOHLUJIKV-UHFFFAOYSA-N	No	2.7	289.106	0
70282	934-60-1			C7H7NO2	CC1=CC=CC(=N1)C(=O)O	LTUUGSGSUZRPRV-UHFFFAOYSA-N	No	1.1	137.048	0
23669322	69659-80-9			C19H17NaO6S	CC1=C(OC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C)S(=O)(=O)[O-].[Na+]	AZEZEAABTDXEHR-UHFFFAOYSA-M	Yes	NA	396.064	0
151723	Methylmercury cysteine			C4H9HgNO2S	C[Hg+].C(C(C(=O)[O-])N)S	OMYFBIZVJYGJJA-JIZZDEOASA-M	Yes	NA	337.006	0
56947659	Arg-Gly-Asp-Trp-Arg			C29H44N12O8	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	PPKOQTKBFLNTKI-VMXMFDLUSA-N	No	-6.1	688.341	0
119828	Parecoxib	D03716		C19H18N2O4S	CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C	TZRHLKRLEZJVIJ-UHFFFAOYSA-N	No	3.3	370.099	0
5743568	5-hydroxythalidomide		HMDB0013871	C13H10N2O5	C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)O	LJBQRRQTZUJWRC-UHFFFAOYSA-N	No	0	274.059	0
24873435	SIMEPREVIR			C38H47N5O7S2	CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC	JTZZSQYMACOLNN-VDWJNHBNSA-N	No	4.8	749.292	0
79730	4',5,7-Trimethoxyflavone		HMDB0030842	C18H16O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)OC	ZXJJBDHPUHUUHD-UHFFFAOYSA-N	No	2.2	312.1	0
25382	Melitracen	D08171		C21H25N	CC1(C2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31)C	GWWLWDURRGNSRS-UHFFFAOYSA-N	No	5.6	291.199	0
10246	ANAGYRINE			C15H20N2O	C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O	FQEQMASDZFXSJI-WXRRBKDZSA-N	No	1.6	244.158	0
119036	quinolizidine			C9H17N	C1CCN2CCCCC2C1	LJPZHJUSICYOIX-UHFFFAOYSA-N	No	2	139.136	0
90478901	UNII-W676AVD2TS			C40H66N6	C1CCN2CC3(CC(C2C1)CC4C3NCCC4)C5CCCC(N5)C6CCC7C89CC(CC1C8N(C6N7)CCC1)C1CCCCN1C9	AALLVKSRUNOPFP-JGPWTZGGSA-N	No	5.5	630.535	0
91471	Lupanine			C15H24N2O	C1CCN2CC3CC(C2C1)CN4C3CCCC4=O	JYIJIIVLEOETIQ-XDQVBPFNSA-N	No	1.6	248.189	0
62805	2-Amino-9H-pyrido[2,3-b]indole	C19186	HMDB0033141	C11H9N3	C1=CC=C2C(=C1)C3=C(N2)N=C(C=C3)N	FJTNLJLPLJDTRM-UHFFFAOYSA-N	No	2.6	183.08	0
11388331	Mitoquinone mesylate			C38H47O7PS	CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.CS(=O)(=O)[O-]	GVZFUVXPTPGOQT-UHFFFAOYSA-M	Yes	NA	678.278	0
73399	Pinoresinol	C05366		C20H22O6	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O	HGXBRUKMWQGOIE-AFHBHXEDSA-N	No	2.3	358.142	0
172997	Lixivaptan	D04752		C27H21ClFN3O2	CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl	PPHTXRNHTVLQED-UHFFFAOYSA-N	No	4.8	473.131	0
61540	Cobalt hydroxide oxide			CoHO2	O[Co]=O	DLHSXQSAISCVNN-UHFFFAOYSA-M	No	NA	91.931	0
135482067	8-Nitroguanine			C5H4N6O3	C12=C(N=C(NC1=O)N)N=C(N2)[N+](=O)[O-]	IYHJRKNFFYAOGE-UHFFFAOYSA-N	No	-0.9	196.034	0
71312701	Abiraterone sulfate		HMDB0060584	C24H31NO4S	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4C5=CN=CC=C5)C)OS(=O)(=O)O	LUQSJWRTYLGZJB-ZHVNYGEGSA-N	No	4.2	429.197	0
71464690	Ala-Cys-Gly			C8H15N3O4S	CC(C(=O)NC(CS)C(=O)NCC(=O)O)N	KRHRBKYBJXMYBB-WHFBIAKZSA-N	No	-4	249.078	0
7010590	H-Ala-Ala-Gly-OH			C8H15N3O4	CC(C(=O)NC(C)C(=O)NCC(=O)O)N	RLMISHABBKUNFO-WHFBIAKZSA-N	No	-3.9	217.106	0
448212	AC1L9LQ4			C6H11N3O3	C(C=O)NC(=O)CNC(=O)CN	RRUCHHPCCXAUEE-UHFFFAOYSA-N	No	-1.4	173.08	0
54612669	P-188			C27H34N2NaO6S2+	CCN(CC)C1=CC=C(C=C1)C(C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)[O-].[Na+]	SMGWWFPAPOBPSI-UHFFFAOYSA-N	Yes	NA	569.176	1
3083548	Noribogaine			C19H24N2O	CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)O	RAUCDOKTMDOIPF-RYRUWHOVSA-N	No	3.6	296.189	0
72259	Fagomine	C10144	HMDB0033453	C6H13NO3	C1CNC(C(C1O)O)CO	YZNNBIPIQWYLDM-HSUXUTPPSA-N	No	-1.4	147.09	0
71587350	arginine citrate			C24H50N12O13	C(CC(C(=O)O)N)CN=C(N)N.C(CC(C(=O)O)N)CN=C(N)N.C(CC(C(=O)O)N)CN=C(N)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	IHOWSFVYYZTGSY-FOIRCHMTSA-N	Yes	NA	714.362	0
53477765	withanolide		HMDB0003218	C28H38O6	CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)C	SASUFNRGCZMRFD-LYOLWDNZSA-N	No	3.1	470.267	0
225484	GLAUCARUBOL			C20H28O8	CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(C5O)O)C)C)O)O	YJIBLZYQKYKXFP-UHFFFAOYSA-N	No	-1.2	396.178	0
3082301	Genipin 1-gentiobioside	C16965		C23H34O15	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O	FYZYXYLPBWLLGI-AUOPOVQUSA-N	No	-4.5	550.19	0
13093581	Gentiobioside			C13H24O11	COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O	ZQPVHVKWCGZNDW-NVYKSAHZSA-N	No	-4.2	356.132	0
9940690	Crocin II	C17513		C38H54O19	CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)CO)O)O)O	CZSBHMFVVLYIQQ-DRVLGOCHSA-N	No	-0.3	814.326	0
5346378	(E)-3-(2,3-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one			C18H18O4	COC1=CC=C(C=C1)C(=O)C=CC2=C(C(=CC=C2)OC)OC	IECVLMVZGCYCSZ-FMIVXFBMSA-N	No	3.6	298.121	0
5484385	Pachymic acid	C17044		C33H52O5	CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O	VDYCLYGKCGVBHN-DRCQUEPLSA-N	No	7.2	528.381	0
15402	Nereistoxin	C11474		C5H11NS2	CN(C)C1CSSC1	DSOOGBGKEWZRIH-UHFFFAOYSA-N	No	0.8	149.033	0
27159	Cartap	C11080		C7H15N3O2S2	CN(C)C(CSC(=O)N)CSC(=O)N	IRUJZVNXZWPBMU-UHFFFAOYSA-N	No	0	237.061	0
87176	Bensultap	C18563		C17H21NO4S4	CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C2=CC=CC=C2	YFXPPSKYMBTNAV-UHFFFAOYSA-N	No	3.4	431.035	0
123136	Allyl radical			C3H5	C=C[CH2]	RMRFFCXPLWYOOY-UHFFFAOYSA-N	No	1.4	41.039	0
5486549	2-Propenyl glucosinolate			C10H17NO9S2	C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	PHZOWSSBXJXFOR-GLVDENFASA-N	No	-1.1	359.034	0
86748770	valine v			C10H22N2O4	CC(C)C(C(=O)O)N.CC(C)C(C(=O)O)N	ZPEZUAAEBBHXBT-RZVRUWJTSA-N	Yes	NA	234.158	0
16020005	Carbonotrithioate			CS3-2	C(=S)([S-])[S-]	HIZCIEIDIFGZSS-UHFFFAOYSA-L	No	1.5	107.916	-2
3665684	16766-82-8			C7H4NO3S-	C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-]	CVHZOJJKTDOEJC-UHFFFAOYSA-M	No	1.1	181.991	-1
44948	AR-39			C14H23ClN2O2	CC[NH+](CC)CC1=CC=CC=C1OC(=O)N(C)C.[Cl-]	WBCQYRXSNCPMMX-UHFFFAOYSA-N	Yes	NA	286.145	0
10207484	Custodiol			C22H27N5O9	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=C(NC=N1)CC(C(=O)O)N.C(CC(=O)O)C(=O)C(=O)O	ZWGNFOFTMJGWBF-VZSHSMSCSA-N	Yes	NA	505.181	0
9980790	biflavone			C30H18O4	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)C4=C(OC5=CC=CC=C5C4=O)C6=CC=CC=C6	UFJORDZSBNSRQT-UHFFFAOYSA-N	No	6.1	442.121	0
88612	Diacrylamide			C6H7NO2	C=CC(=O)NC(=O)C=C	CHDKQNHKDMEASZ-UHFFFAOYSA-N	No	0.5	125.048	0
10322450	Ko 143			C26H35N3O5	CC(C)CC1C2=C(CC3N1C(=O)C(NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC	NXNRAECHCJZNRF-JBACZVJFSA-N	No	3.5	469.258	0
5280637	Cynaroside	C03951	HMDB0035588	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	PEFNSGRTCBGNAN-QNDFHXLGSA-N	No	0.5	448.101	0
5282102	Astragalin	C12249	HMDB0037429	C21H20O11	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	JPUKWEQWGBDDQB-QSOFNFLRSA-N	No	0.7	448.101	0
24872560	ARN-509	D11040		C21H15F4N5O2S	CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CN=C(C(=C4)C(F)(F)F)C#N)F	HJBWBFZLDZWPHF-UHFFFAOYSA-N	No	3	477.088	0
6451138	UNII-0W2Q6I2HA5			C17H19N3O6	CC(=NOC)C1=C(C(=CC=C1)OC2=NC(=CC(=N2)OC)OC)C(=O)OC	USSIUIGPBLPCDF-JMIUGGIZSA-N	No	2.8	361.127	0
81131	2-Acetylphenothiazine			C14H11NOS	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2	JWGBOHJGWOPYCL-UHFFFAOYSA-N	No	3.8	241.056	0
9938202	EHT 1864			C25H29Cl2F3N2O4S	C1COCCN1CC2=CC(=O)C(=CO2)OCCCCCSC3=C4C=CC(=CC4=NC=C3)C(F)(F)F.Cl.Cl	LSECOAJFCKFQJG-UHFFFAOYSA-N	Yes	NA	580.118	0
129656453	hydroxymethyl rhodamine			CH3ORh-	[CH2-]O.[Rh]	XPNKGNAXNYCIPZ-UHFFFAOYSA-N	Yes	NA	133.924	-1
46898382	gGlu-HMRG			C25H23N3O5	C1C2=CC=CC=C2C3(O1)C4=C(C=C(C=C4)N)OC5=C3C=CC(=C5)NC(=O)CCC(C(=O)O)N	PFWFFEYVRFHDBS-JINQPTGOSA-N	No	-0.9	445.164	0
92157	Lupeol acetate	C08630		C32H52O2	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C	ODSSDTBFHAYYMD-YOJQYFTNSA-N	No	10.4	468.397	0
47898	FLUTOLANIL	C18502		C17H16F3NO2	CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F	PTCGDEVVHUXTMP-UHFFFAOYSA-N	No	3.7	323.113	0
5281702	Tricin	C10193	HMDB0124861	C17H14O7	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	HRGUSFBJBOKSML-UHFFFAOYSA-N	No	1.7	330.074	0
82622	Benzenedisulphonic acid			C6H6O6S2	C1=CC=C(C(=C1)S(=O)(=O)O)S(=O)(=O)O	MIAUJDCQDVWHEV-UHFFFAOYSA-N	No	-0.6	237.961	0
14787	Chromium(III) hydroxide			CrH6O3	O.O.O.[Cr]	LXMQZGGLHVSEBA-UHFFFAOYSA-N	Yes	NA	105.972	0
21314669	hydroxymethyl sulfoxide			C2H6O3S	C(O)S(=O)CO	LZHBBXNDEMAKHQ-UHFFFAOYSA-N	No	-1.9	110.004	0
150779	3-Hydroxyproline			C5H9NO3	C1CNC(C1O)C(=O)O	BJBUEDPLEOHJGE-BKLSDQPFSA-N	No	-3.2	131.058	0
129712666	nickel aspartate			C4H7NNiO4	C(C(C(=O)O)N)C(=O)O.[Ni]	IDGXTAQBCUJALZ-HSHFZTNMSA-N	Yes	NA	190.973	0
55250256	Pentizidone			C8H12N2O3	CC(=CC(=O)C)NC1CONC1=O	DGYLXKOLHICICX-YSCPKTQFSA-N	No	0.3	184.085	0
13215813	Androst-5-ene-3,17-diol			C19H30O2	CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C	QADHLRWLCPCEKT-WJWLXVOASA-N	No	3.5	290.225	0
69828374	androstendiol			C19H30O2	CC12CCC(CC1CCC3C2CCC4(C3CC=C4O)C)O	IBAFAEHLNXQMQA-OFLQVFCSSA-N	No	4.5	290.225	0
26229	4-CHLOROPHENOXYACETIC ACID	C07088		C8H7ClO3	C1=CC(=CC=C1OCC(=O)O)Cl	SODPIMGUZLOIPE-UHFFFAOYSA-N	No	2.2	186.008	0
11969	2-CHLOROPHENOXYACETIC ACID			C8H7ClO3	C1=CC=C(C(=C1)OCC(=O)O)Cl	OPQYFNRLWBWCST-UHFFFAOYSA-N	No	1.9	186.008	0
196441	N-(4-Aminobutyl)-N-ethylisoluminol			C14H20N4O2	CCN(CCCCN)C1=CC2=C(C=C1)C(=O)NNC2=O	LEOJISUPFSWNMA-UHFFFAOYSA-N	No	0.7	276.159	0
18381240	N-hydroxysuccinamide			C4H8N2O3	C(CC(=O)NO)C(=O)N	HOGDNTQCSIKEEV-UHFFFAOYSA-N	No	-2.2	132.053	0
174769	Iduronate 2-sulfate			C6H10O10S	C(=O)C(C(C(C(C(=O)O)O)O)O)OS(=O)(=O)O	PURMPUDWXOWORS-SKNVOMKLSA-N	No	-3	273.999	0
82546	10329-75-6			C18H35N3O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)N	DNDWZFHLZVYOGF-KKUMJFAQSA-N	No	-0.9	357.263	0
24654	Hydrazine hydrate			H6N2O	NN.O	IKDUDTNKRLTJSI-UHFFFAOYSA-N	Yes	NA	50.048	0
129634355	lactose citrate			C18H24O18	C1C(=O)OC2(C3(C(C(C(O2)OC4C(OC(C(C4O)O)O)CO)O)(OC(=O)CC1(C(=O)O3)O)O)O)CO	GXLRVIDLVGZDKY-XURXFMLRSA-N	No	-6.7	528.096	0
3027169	2-Hydroxybenzamidine			C7H8N2O	C1=CC=C(C(=C1)C(=N)N)O	IYELGEUXPAPULN-UHFFFAOYSA-N	No	1.4	136.064	0
91706	lyngbyatoxin a			C27H39N3O2	CC(C)C1C(=O)NC(CC2=CNC3=C(C=CC(=C23)N1C)C(C)(CCC=C(C)C)C=C)CO	KISDGNGREAJPQR-OICBGKIFSA-N	No	6.2	437.304	0
21999123	cyclohexane dihydrochloride			C6H14Cl2	C1CCCCC1.Cl.Cl	QFSPGQSXKARDIH-UHFFFAOYSA-N	Yes	NA	156.047	0
5490850	CM 32191			C22H30BrNO	C=CC[N+]1(CCC23CCCCC2C1CC4=C3C=C(C=C4)O)CC=C.[Br-]	GZRDUQUTLAZWAU-JVFQMWRPSA-N	Yes	NA	403.151	0
5189703	Dihydrovitamin K1			C31H48O2	CC1=C(C2=CC=CC=C2C(=C1CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)O)O	BUFJIHPUGZHTHL-UHFFFAOYSA-N	No	11.9	452.365	0
131760	4-Hydroxyisovaleric acid		HMDB0002011	C5H10O3	CC(CC(=O)O)CO	ZGYGEPZZMAXSKH-UHFFFAOYSA-N	No	-0.2	118.063	0
450272	alpha-Hydroxyhippuric acid		HMDB0002404	C9H9NO4	C1=CC=C(C=C1)C(=O)NC(C(=O)O)O	GCWCVCCEIQXUQU-UHFFFAOYSA-N	No	0.2	195.053	0
45480636	NBD-C6-SM			C35H63N6O9P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[NH+](O)[O-])O	FVZFCJBDAOCTMS-PERJAUJZSA-N	No	6	742.439	0
129696905	nitroprusside dihydrate			C5H4FeN6Na2O3	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]	XRKMNJXYOFSTBE-UHFFFAOYSA-N	Yes	NA	297.949	0
521997	1-Ethylimidazolidine-2,4-dione			C5H8N2O2	CCN1CC(=O)NC1=O	JYEMHOTUCUFTLO-UHFFFAOYSA-N	No	-0.5	128.059	0
3036914	Urochloralic acid	C14869	HMDB0042049	C8H11Cl3O7	C(C(Cl)(Cl)Cl)OC1C(C(C(C(O1)C(=O)O)O)O)O	IQOASJJGUQMXDW-GHQVIJFQSA-N	No	0	323.957	0
21407549	Nitrophenylhydrazin			C6H7N3O2	C1=CC=C(C=C1)N(N)[N+](=O)[O-]	LGROKZMEHJZWDU-UHFFFAOYSA-N	No	1.5	153.054	0
24826	FERRIC SULFATE	D08922		Fe2O12S3	[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3]	RUTXIHLAWFEWGM-UHFFFAOYSA-H	Yes	NA	399.725	0
4990	Pyricarbate	"C12842;D01396"		C11H15N3O4	CNC(=O)OCC1=NC(=CC=C1)COC(=O)NC	YEKQSSHBERGOJK-UHFFFAOYSA-N	No	0.2	253.106	0
151223	Estriol 3-sulfate 16-glucuronide		HMDB0010356	C24H32O12S	CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)OS(=O)(=O)O	ATNWFRGUDKUYOG-SUPAOECSSA-N	No	0.5	544.161	0
138869	2-Methoxyquinoline			C10H9NO	COC1=NC2=CC=CC=C2C=C1	ZTQNUTNKGQGWCM-UHFFFAOYSA-N	No	2.1	159.068	0
7953	2,4,6-Trimethylpyridine			C8H11N	CC1=CC(=NC(=C1)C)C	BWZVCCNYKMEVEX-UHFFFAOYSA-N	No	1.9	121.089	0
11043	8-Hydroxy-7-iodoquinoline-5-sulfonic acid			C9H6INO4S	C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1	ZBJWWKFMHOAPNS-UHFFFAOYSA-N	No	1.2	350.906	0
3084091	Gentamicin C			C19H39N5O7	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)N)N)O	VEGXETMJINRLTH-ALRICIOSSA-N	No	-5	449.285	0
72395	Gentamicin C1	C07656		C21H43N5O7	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC	CEAZRRDELHUEMR-CAMVTXANSA-N	No	-4.1	477.316	0
7761	DIETHYL MALONATE		HMDB0029573	C7H12O4	CCOC(=O)CC(=O)OCC	IYXGSMUGOJNHAZ-UHFFFAOYSA-N	No	1	160.074	0
7025	penicillic acid			C8H10O4	CC(=C)C(=O)C(=CC(=O)O)OC	VOUGEZYPVGAPBB-UHFFFAOYSA-N	No	0.9	170.058	0
72400	5-Iminodaunorubicin			C27H30N2O9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=N)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	BLLIIPIJZPKUEG-HPTNQIKVSA-N	No	1.4	526.195	0
6436041	Mexiprostil			C23H40O6	CCCCC(C)(C(C=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O)OC	GGDWDKDPRJFMHD-ZXYUVVQBSA-N	No	3.1	412.282	0
6328472	Ta-S-N+			C12H30N2O6PS2+	CC[N+](C)(CC)CCS[P+](=O)OCCN(C)C.COS(=O)(=O)[O-]	SCMJCWYOUSNVCE-UHFFFAOYSA-M	Yes	NA	393.128	1
135469190	Hgg-12			C20H19I2N3O3	C1=CC=C(C=C1)C(=O)C2=C[N+](=CC=C2)COC[N+]3=CC=CC=C3C=NO.[I-].[I-]	OYSGPEBWOFZIHL-UHFFFAOYSA-M	Yes	NA	602.952	0
7087	92-36-4			C14H12N2S	CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N	XRTJYEIMLZALBD-UHFFFAOYSA-N	No	3.9	240.072	0
5282743	2-hexadecenoic acid		HMDB0010735	C16H30O2	CCCCCCCCCCCCCC=CC(=O)O	ZVRMGCSSSYZGSM-CCEZHUSRSA-N	No	7	254.225	0
129695227	edta sulphate			C10H14N2O12S	C1C(=O)OOS(=O)(=O)OOC(=O)CN1CCN(CC(=O)O)CC(=O)O	CCJITOPSJXWOSI-UHFFFAOYSA-N	No	-5.6	386.027	0
15515296	zinc edta			C10H12N2O8Zn2	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Zn+2].[Zn+2]	WHYUWYVXDNNLTR-UHFFFAOYSA-J	Yes	NA	417.915	0
66416	Estradiol-3-sulfate	C08357		C18H24O5S	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	QZIGLSSUDXBTLJ-ZBRFXRBCSA-N	No	2.1	352.134	0
541518	3140-74-7			C7H12ClN5	CN(C)C1=NC(=NC(=N1)Cl)N(C)C	QEHWAQITIOWIEX-UHFFFAOYSA-N	No	2.3	201.078	0
71166	Aminoquinuride			C21H20N6O	CC1=NC2=C(C=C(C=C2)NC(=O)NC3=CC4=C(C=C3)N=C(C=C4N)C)C(=C1)N	HOUSDILKOJMENG-UHFFFAOYSA-N	No	2.5	372.17	0
145677	Diacetylputrescine			C8H16N2O2	CC(=O)N(CCCCN)C(=O)C	SJRLWEMEJAYEHR-UHFFFAOYSA-N	No	-0.7	172.121	0
135923480	Hgg 42			C20H25I2N3O3	C1CCC(CC1)C(=O)C2=C[N+](=CC=C2)COC[N+]3=CC=CC=C3C=NO.[I-].[I-]	RDBMYWFOYBVFPS-UHFFFAOYSA-M	Yes	NA	608.999	0
5525	Indolapril			C24H34N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O	VXFJYXUZANRPDJ-UHFFFAOYSA-N	No	2	430.247	0
95489	1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid			C10H11NO2	C1C(NCC2=CC=CC=C21)C(=O)O	BWKMGYQJPOAASG-UHFFFAOYSA-N	No	-1.3	177.079	0
123998	RPCH			C45H59N11O11	CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C5CCC(=O)N5	XFGMPZRFMGBTDI-POFDKVPJSA-N	No	-1.2	929.44	0
72511	Phleomycin			C51H75N17O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)(C)OC4C(C(C(C(O4)CO)O)(C(=O)N)O)O)C(=O)NC(C)C(C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)N)O	QRBLKGHRWFGINE-UGWAGOLRSA-N	No	-10.2	1325.476	0
5487713	Fazadinium			C28H24N6+2	CC1=C(N(C2=CC=CC=[N+]12)N=NN3C4=CC=CC=[N+]4C(=C3C5=CC=CC=C5)C)C6=CC=CC=C6	NJAGGYXZTILBMJ-QVIHXGFCSA-N	No	8.6	444.206	2
62496	Sodium picrate			C6H2N3NaO7	C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+]	ZVUUCUFDAHKLKT-UHFFFAOYSA-M	Yes	NA	250.979	0
3033744	Hydroxyaspartic acid			C4H7NO5	C(C(C(=O)O)NO)C(=O)O	YDBVAWZTOAZPTJ-REOHCLBHSA-N	No	-3.8	149.032	0
445994	4-O-METHYL-ALPHA-D-GLUCURONIC ACID			C7H12O7	COC1C(C(C(OC1C(=O)O)O)O)O	WGLLPAPKWFDHHV-NRGGUMNKSA-N	No	-2.4	208.058	0
3086054	76149-15-0			C16H24N2	CCCN(CCC)CCC1=C2C=CNC2=CC=C1	AFRBPRLOPBAGCM-UHFFFAOYSA-N	No	4.1	244.194	0
160551	7-Aminonorflunitrazepam			C15H12FN3O	C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3F	IWZVUERQZJRRPL-UHFFFAOYSA-N	No	1.6	269.096	0
526474	7-Acetamidoflunitrazepam			C18H16FN3O2	CC(=O)NC1=CC2=C(C=C1)N(C(=O)CN=C2C3=CC=CC=C3F)C	MMTDAQLJAWIUTN-UHFFFAOYSA-N	No	1.5	325.123	0
10982769	trimethylpropyl			C6H8	[CH2-]C(=C)C(=C)[CH2+]	PJJNECQDNLIHNU-UHFFFAOYSA-N	No	3.1	80.063	0
9811638	CAF protocol			C38H47Cl2FN5O15P	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.C1CNP(=O)(OC1)N(CCCl)CCCl.C1=C(C(=O)NC(=O)N1)F	XJXNQKUJADHQNU-GAJHUODUSA-N	Yes	NA	933.217	0
146065	(2-chlorophenyl)methanesulfonamide			C7H8ClNO2S	C1=CC=C(C(=C1)CS(=O)(=O)N)Cl	LOGLVGABKVIWBC-UHFFFAOYSA-N	No	1.1	204.996	0
160692	alpha,alpha-Diphenylsuccinimide			C16H13NO2	C1C(=O)NC(=O)C1(C2=CC=CC=C2)C3=CC=CC=C3	NQCRYUGXPSKTBG-UHFFFAOYSA-N	No	2.1	251.095	0
23603	CYHEPTAMIDE	D03628		C16H15NO	C1CC2=CC=CC=C2C(C3=CC=CC=C31)C(=O)N	APBVLLORZMAWKI-UHFFFAOYSA-N	No	2.4	237.115	0
108057	Cardioreg			C43H66O15	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)O)O	NREAGDHHMSOWKZ-UHFFFAOYSA-N	No	1.8	822.44	0
18378161	benzo[b]pyran			C9H8O	C1=CC2C(=CC=CO2)C=C1	ZOEGTCHMBZBJPL-UHFFFAOYSA-N	No	2	132.058	0
21643894	chlorophenoxyisobutyric acid			C10H11ClO3	CC(CCl)(C(=O)O)OC1=CC=CC=C1	ZXWRZZAMFZWCBX-UHFFFAOYSA-N	No	2.3	214.04	0
31635	Enfenamic acid			C15H15NO2	C1=CC=C(C=C1)CCNC2=CC=CC=C2C(=O)O	HLNLBEFKHHCAMV-UHFFFAOYSA-N	No	4	241.11	0
13837	Chlormequat	C18585		C5H13ClN+	C[N+](C)(C)CCCl	JUZXDNPBRPUIOR-UHFFFAOYSA-N	No	0.9	122.074	1
17112	GLYPHOSINE	C19132		C4H11NO8P2	C(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O	OXHDYFKENBXUEM-UHFFFAOYSA-N	No	-5.9	262.996	0
23670317	CEFUROXIME SODIUM			C16H15N4NaO8S	CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-].[Na+]	URDOHUPGIOGTKV-MYHMWQFYSA-M	Yes	NA	446.051	0
194323	69658-84-0			C29H41N9O10	CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC2=CN=CN2)N)O	VDWWLJRQDNTHJB-MXAMYCJDSA-N	No	-6.1	675.298	0
7848	1-Propanethiol	C08390	HMDB0034238	C3H8S	CCCS	SUVIGLJNEAMWEG-UHFFFAOYSA-N	No	1.8	76.035	0
43593	CEFONICID SODIUM	"C08105;D00912"		C18H16N6Na2O8S3	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)O)C(=O)[O-])CSC4=NN=NN4CS(=O)(=O)[O-].[Na+].[Na+]	NAXFZVGOZUWLEP-RFXDPDBWSA-L	Yes	NA	585.999	0
3037576	694-68-8			C4H6N2OS	CN1C(=O)CNC1=S	MEJHYNPOIFOIIU-UHFFFAOYSA-N	No	-0.3	130.02	0
6806	Acetrizoic acid	"C14164;D02457"		C9H6I3NO3	CC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I	GNOGSFBXBWBTIG-UHFFFAOYSA-N	No	2.6	556.748	0
14544808	Trimethylammonium bromide			C3H10BrN	C[NH+](C)C.[Br-]	AISMNBXOJRHCIA-UHFFFAOYSA-N	Yes	NA	139	0
18506526	phospho-creatine			C4H10N3O5P	CN(C(C(=O)O)P(=O)(O)O)C(=N)N	CFPWPNDPUSLDPF-UHFFFAOYSA-N	No	-2.9	211.036	0
68708	Floxacrine			C20H13ClF3NO3	C1C(CC(=O)C2=C1N(C3=C(C2=O)C=C(C=C3)Cl)O)C4=CC=C(C=C4)C(F)(F)F	AWHZKKVSUJJVNL-UHFFFAOYSA-N	No	3.5	407.054	0
2015	578-95-0	C20142		C13H9NO	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2	FZEYVTFCMJSGMP-UHFFFAOYSA-N	No	3	195.068	0
156067	Propylbutyldopamine			C15H25NO2	CCCCN(CCC)CCC1=CC(=C(C=C1)O)O	RGTAZIDCEVLAOJ-UHFFFAOYSA-N	No	2.1	251.189	0
6336542	Moalium hydrate			AlH3MgO2-	O.[OH-].[Mg].[Al]	SXSTVPXRZQQBKQ-UHFFFAOYSA-M	Yes	NA	85.98	-1
152963	Estriol glucuronide			C24H32O9	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	UZKIAJMSMKLBQE-SUPAOECSSA-N	No	0.9	464.205	0
33672	Carfecillin	C11752		C23H22N2O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C	NZDASSHFKWDBBU-KVMCETHSSA-N	No	3	454.12	0
454216	Valrubicin	D02697		C34H36F3NO13	CCCCC(=O)OCC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O	ZOCKGBMQLCSHFP-KQRAQHLDSA-N	No	4	723.214	0
157187	Droxicainide			C16H24N2O2	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2CCO	NVASAXNGHUPVJX-UHFFFAOYSA-N	No	1.3	276.184	0
193720	Monodansylhexamethylenediamine			C18H27N3O2S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCN	MDDJCYLRROTRCO-UHFFFAOYSA-N	No	2.9	349.182	0
6364545	Methylamine hydrochloride			CH6ClN	CN.Cl	NQMRYBIKMRVZLB-UHFFFAOYSA-N	Yes	NA	67.019	0
6394	Tetramethyllead			C4H12Pb	C[Pb](C)(C)C	XOOGZRUBTYCLHG-UHFFFAOYSA-N	No	NA	268.071	0
65429	Sarpicillin	D05806		C21H27N3O5S	CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)OCOC)C	QTQPGZVDUCMVLK-KRWWSPQJSA-N	No	2	433.167	0
140104	Methyl radical, methoxy-			C2H5O	CO[CH2]	AFGPRWUFPLEMTF-UHFFFAOYSA-N	No	0.1	45.034	0
5287879	Carbomycin A			C42H67NO16	CC1CC(C(C(C(CC(=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O	FQVHOULQCKDUCY-OGHXVOSASA-N	No	1.8	841.446	0
6446048	Deltamycin A1			C39H61NO16	CC1CC(C(C(C(CC(=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)C)(C)O)N(C)C)O)CC=O	BSLHJKFVBDZBEO-VAWYXSNFSA-N	No	0.6	799.399	0
6438267	Angolamycin			C46H77NO17	CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)O)(C)O)N(C)C)CC=O)C)C)COC5C(C(C(C(O5)C)O)OC)OC	KZXDKUWSAVUSKI-JQIJEIRASA-N	No	1.2	915.519	0
657368	ROSAMICIN			C31H51NO9	CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)CC=O)C)C)C	IUPCWCLVECYZRV-KKFOQTHKSA-N	No	2.3	581.356	0
12463	1,2,3,4-TETRACHLOROBENZENE	C18236		C6H2Cl4	C1=CC(=C(C(=C1Cl)Cl)Cl)Cl	GBDZXPJXOMHESU-UHFFFAOYSA-N	No	4.6	215.888	0
5280585	Phytonadiol	C03313	HMDB0060502	C31H48O2	CC1=C(C2=CC=CC=C2C(=C1CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)O)O	BUFJIHPUGZHTHL-NKFFZRIASA-N	No	11.9	452.365	0
98667	2-(Methylsulfonyl)pyridine			C6H7NO2S	CS(=O)(=O)C1=CC=CC=N1	PCLKVJBRTCQNDU-UHFFFAOYSA-N	No	0.4	157.02	0
445707	s-benzyl-glutathione			C17H23N3O6S	C1=CC=C(C=C1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	XYJWEQWNNKNSFU-STQMWFEESA-N	No	-2.6	397.131	0
6441337	24,24-Dfhv			C27H42F2O2	CC(CCC(C(C)(C)O)(F)F)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	LRNVEDCUBISUTC-OWRPZGOZSA-N	No	6.3	436.315	0
42802	5-Methyl-2-octanone			C9H18O	CCCC(C)CCC(=O)C	UPVLGOPSYZTLGB-UHFFFAOYSA-N	No	2.9	142.136	0
15559	heptane-2,5-dione			C7H12O2	CCC(=O)CCC(=O)C	HGRGPAAXHOTBAM-UHFFFAOYSA-N	No	0	128.084	0
54584	80556-89-4			C4H8N2O4	C(CO)N(CC(=O)O)N=O	JJLVGMHDHVCTOV-UHFFFAOYSA-N	No	-0.9	148.048	0
12235083	3,5-dimethylpyridin-4-amine			C7H10N2	CC1=CN=CC(=C1N)C	QFLLABOTLITCPP-UHFFFAOYSA-N	No	0.9	122.084	0
4715254	dimethyl 1H-indole-2,6-dicarboxylate			C12H11NO4	COC(=O)C1=CC2=C(C=C1)C=C(N2)C(=O)OC	WBAMUOTUHSKBPC-UHFFFAOYSA-N	No	2.3	233.069	0
16942	2-Methylcholine	C02224		C6H16NO+	CC(C[N+](C)(C)C)O	JPKKMFOXWKNEEN-UHFFFAOYSA-N	No	0	118.123	1
22042229	tartrate monohydrate			C4H8O7	C(C(C(=O)O)O)(C(=O)O)O.O	UUDLQDCYDSATCH-UHFFFAOYSA-N	Yes	NA	168.027	0
6327657	Triphenyltin hydroxide	C18729	HMDB0240281	C18H17OSn	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O	NRHFWOJROOQKBK-UHFFFAOYSA-N	Yes	NA	369.03	0
2735070	Lithium 3,5-diiodosalicylate			C7H3I2LiO3	[Li+].C1=C(C=C(C(=C1I)O)C(=O)[O-])I	HLBRJWWTLIAOTE-UHFFFAOYSA-M	Yes	NA	395.833	0
24847844	SPIRONOLACTONE W/ HYDROCHLOROTHIAZIDE			C31H40ClN3O8S3	CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	RFNRSUBWOXSCLB-FXFKJASFSA-N	Yes	NA	713.167	0
41946	OXAGRELATE	D05278		C14H16N2O4	CCOC(=O)C1=C(C=C2C(=NNC(=O)C2=C1C)CO)C	DUQOOLBWGUKRAJ-UHFFFAOYSA-N	No	1.3	276.111	0
3925420	N-(2,4-dichlorobenzyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide			C15H9Cl2F3N2O3	C1=CC(=CC(=C1)[N+](=O)[O-])N(CC2=C(C=C(C=C2)Cl)Cl)C(=O)C(F)(F)F	JCGABIZQANDYFT-UHFFFAOYSA-N	No	5	391.994	0
20201	Glycol palmitate			C18H36O3	CCCCCCCCCCCCCCCC(=O)OCCO	BXCRLBBIZJSWNS-UHFFFAOYSA-N	No	6.8	300.266	0
83086	N-(Hydroxymethyl)formamide			C2H5NO2	C(NC=O)O	MNQOPPDTVHYCEZ-UHFFFAOYSA-N	No	-1	75.032	0
133237	Brl 26314			C16H16ClNO2	C1=CC=C(C=C1)CC(C(=O)O)NCC2=CC=C(C=C2)Cl	SAOHCSVJQIAGDD-HNNXBMFYSA-N	No	0.6	289.087	0
33699028	p-pivaloyloxybenzoic acid			C12H14O4	CC(C)(C)C(=O)OC1=CC=C(C=C1)C(=O)O	HDPCDSVIGNIWKD-UHFFFAOYSA-N	No	2.3	222.089	0
159684	Ceric sulfate			CeO8S2	[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ce+4]	VZDYWEUILIUIDF-UHFFFAOYSA-J	Yes	NA	331.809	0
9889168	81741-28-8			C26H56ClP	CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-]	AKUNSPZHHSNFFX-UHFFFAOYSA-M	Yes	NA	434.381	0
3081551	DG-Gluc			C47H72O20	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C(=O)O)O)O)O)O)O	PQQJLQOVPLELNH-UHFFFAOYSA-N	No	-0.1	956.462	0
43242	5-Hydroxymebendazole			C16H15N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(C3=CC=CC=C3)O	IIQKUGXEGMZCLE-UHFFFAOYSA-N	No	2.3	297.111	0
31265	Ethyl caproate		HMDB0040209	C8H16O2	CCCCCC(=O)OCC	SHZIWNPUGXLXDT-UHFFFAOYSA-N	No	2.4	144.115	0
135413504	Alizapride	D07102	HMDB0015494	C16H21N5O2	COC1=CC2=C(C=C1C(=O)NCC3CCCN3CC=C)NN=N2	KSEYRUGYKHXGFW-UHFFFAOYSA-N	No	1.6	315.17	0
161257	Penicillamine cysteine disulfide			C8H16N2O4S2	CC(C)(C(C(=O)O)N)SSCC(C(=O)O)N	BOTADXJBFXFSLA-WHFBIAKZSA-N	No	-5.7	268.055	0
18965855	acrolein crotonaldehyde			C7H10O2	CC=CC=O.C=CC=O	ADCZFIUBVFOGIT-SQQVDAMQSA-N	Yes	NA	126.068	0
155931	4-((3-Methoxyphenyl)methyl)-2,2,6,6-tetramethyl-1-oxa-4-aza-2,6-disilacyclohexane			C14H25NO2Si2	COC1=CC=CC(=C1)CN2C[Si](O[Si](C2)(C)C)(C)C	CUYLJVJMQPPTOS-UHFFFAOYSA-N	No	NA	295.142	0
5284636	VINBARBITAL	D07322		C11H16N2O3	CCC=C(C)C1(C(=O)NC(=O)NC1=O)CC	RAFOHKSPUDGZPR-VOTSOKGWSA-N	No	1.7	224.116	0
16131025	Lipid-associating peptides			C81H120N18O27	CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CO)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)N	QOWAEJDMPSSSJP-WKNCGDISSA-N	No	-11.7	1776.857	0
137328	18-Iodo-17-octadecenoic acid			C18H33IO2	C(CCCCCCCC=CI)CCCCCCCC(=O)O	PJRCYRMJRNARKY-UHFFFAOYSA-N	No	8.2	408.153	0
6327445	Catecholborane			C6H4BO2	[B]1OC2=CC=CC=C2O1	ZDQWVKDDJDIVAL-UHFFFAOYSA-N	No	NA	119.03	0
6438395	retinol phosphate			C20H31O4P	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOP(=O)(O)O)C)C	PDRZOMUQUZBNKV-MKOSUFFBSA-N	No	4.6	366.196	0
26328	PCNU			C8H11ClN4O4	C1CC(=O)NC(=O)C1NC(=O)N(CCCl)N=O	KHWIRCOLWPNBJP-UHFFFAOYSA-N	No	0.4	262.047	0
212848	pyrrolidine hydrochloride			C4H10ClN	C1CCNC1.Cl	FCLZCOCSZQNREK-UHFFFAOYSA-N	Yes	NA	107.05	0
76960246	UNII-UM5219H89V			C12H25FeO14	C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O.[OH-].[OH-].[OH-].[Fe+3]	PKMVWNYIYVZXIQ-MPAYLTKRSA-K	Yes	NA	449.059	0
129664801	hexaoxa-diaza-bicyclo-hexacosane			C44H88N2O6	C1CCCCCCCCCCCCC(CCCCCCCCCCCC1)N2CCCCCCCCCCCCCCCCCCNOOOOOO2	GINWGOOTYPFLEI-UHFFFAOYSA-N	No	20.7	740.664	0
129717014	d-alanyl glycerol			C6H13NO4	CC(C(=O)C(C(CO)O)O)N	WWKIPBAJWABGCR-NDRTZFFLSA-N	No	-2.5	163.084	0
17887040	hydroxycarbonate			CH2O5	C(=O)(OO)OO	NKCVNYJQLIWBHK-UHFFFAOYSA-N	No	-0.5	93.99	0
63038	UNII-5DA773269Q	D07801		C31H37FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)CCC5=CC=CC=C5)O)C)O)F)C	CTKMBLPPDDQOSU-JPYVRCQISA-N	No	4.5	524.257	0
129720309	hydroxy-dihydroergotamine			C33H37N5O6	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C6C5O)C78)C	CFUWRLDIFUOKJG-XCFAXLQJSA-N	No	0.4	599.274	0
53627706	imidazolinyl			C3H4N2	C1CN=C=N1	FSMNWWSKEJUTCG-UHFFFAOYSA-N	No	0.5	68.037	0
54678414	AC1OG0QM			C8H7O3-	CC1=C(C=CC(=C1)[O-])C(=O)O	BBMFSGOFUHEVNP-UHFFFAOYSA-M	No	2.1	151.04	-1
136047	6H-Dibenzo(b,d)pyran			C13H10O	C1C2=CC=CC=C2C3=CC=CC=C3O1	BEUDCHGZCTUAOG-UHFFFAOYSA-N	No	3.1	182.073	0
162872	Mr 1268			C20H25NO2	CC1C2CC3=C(C1(CCN2CC4=C(OC=C4)C)C)C=C(C=C3)O	MTDCZKOSLIRABS-CJMONDIMSA-N	No	2.8	311.189	0
134837	2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3-(2-methoxypropyl)-6,11-dimethyl-			C18H27NO2	CC1C2CC3=C(C1(CCN2CC(C)OC)C)C=C(C=C3)O	OYOSCGNGSBDVQJ-UHFFFAOYSA-N	No	2.1	289.204	0
134826036	Lys-Ser-Gln-Gly-Gly-Ser-Asn-OH			C25H44N10O12	C(CCN)CC(C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)N	ARVJHVHQTCDDRT-QXKUPLGCSA-N	No	-10.3	676.314	0
3032541	Aluminum sodium phosphate			AlNaO4P+	[O-]P(=O)([O-])[O-].[Na+].[Al+3]	GHHVYBBTKTVOPA-UHFFFAOYSA-K	Yes	NA	144.925	1
75087086	sodium aluminum			AlNa	[Na].[Al]	DNEHKUCSURWDGO-UHFFFAOYSA-N	Yes	NA	49.971	0
133321	(6as)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline-1,9-diol-(6as)-2,9-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline-1,10-diol(1:1)			C38H42N2O8	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC.CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)O)OC)O)OC	ZFROIVUOEQLLBT-CHNGVTQJSA-N	Yes	NA	654.294	0
44179	Zidometacin	D06364		C19H16N4O4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)N=[N+]=[N-])C=CC(=C2)OC)CC(=O)O	DCXHLPGLBYHNMU-UHFFFAOYSA-N	No	4.6	364.117	0
87060	Benzenediazonium, 4-chloro-			C6H4ClN2+	C1=CC(=CC=C1[N+]#N)Cl	DBEQHSWUYRYJMT-UHFFFAOYSA-N	No	3.2	139.006	1
135415622	2-Amino-5-bromo-6-methyl-4-pyrimidinol			C5H6BrN3O	CC1=C(C(=O)NC(=N1)N)Br	ADLWOFHKMXUDKF-UHFFFAOYSA-N	No	0	202.969	0
135410914	72943-43-2			C10H8IN3O	C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)I	JBQRDRKWCBEQKP-UHFFFAOYSA-N	No	1	312.971	0
68779	Furcloprofen			C15H11ClO3	CC(C1=CC2=C(C=C1)C3=C(O2)C=CC(=C3)Cl)C(=O)O	KWGCXQZMMAVJTB-UHFFFAOYSA-N	No	4.3	274.04	0
160986	Zirconium phosphate			O16P4Zr3	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Zr+4].[Zr+4].[Zr+4]	LEHFSLREWWMLPU-UHFFFAOYSA-B	Yes	NA	653.529	0
61791	BEZITRAMIDE	D07289		C31H32N4O2	CCC(=O)N1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5	FLKWNFFCSSJANB-UHFFFAOYSA-N	No	5	492.253	0
6917859	Mepindolol sulfate			C30H46N4O8S	CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)C)O.CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)C)O.OS(=O)(=O)O	PNYFXKOIFMZVQC-UHFFFAOYSA-N	Yes	NA	622.304	0
77257	2-Nitroso-1-naphthol-4-sulfonic acid			C10H7NO5S	C1=CC=C2C(=C1)C(=CC(=C2O)N=O)S(=O)(=O)O	GASPSNIEUBWWJU-UHFFFAOYSA-N	No	1.5	253.004	0
20695	pyrimidin-4-ol			C4H4N2O	C1=CN=CNC1=O	DNCYBUMDUBHIJZ-UHFFFAOYSA-N	No	-1.4	96.032	0
9315	Aluminium distearate			C36H71AlO5	CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[OH-].[Al+3]	RDIVANOKKPKCTO-UHFFFAOYSA-K	Yes	NA	610.512	0
3038	dichlorphenamide	"C07459;D00518"	HMDB0015275	C6H6Cl2N2O4S2	C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N	GJQPMPFPNINLKP-UHFFFAOYSA-N	No	0.3	303.915	0
65068	Dinitrophenyl-lysine			C12H16N4O6	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)N	OFKKPUNNTZKBSR-VIFPVBQESA-N	No	-0.4	312.107	0
51665	Zami 1305			C14H22N2O4	CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)[N+](=O)[O-]	NQYPBNSEXJIHEM-UHFFFAOYSA-N	No	2	282.158	0
71315156	D-517			C26H36N2O4	CC(C)C(CCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	AREHFLBSUIDYNI-UHFFFAOYSA-N	No	3.4	440.268	0
89400709	water glutathione			C10H19N3O7S	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N.O	WNXJCQJNRYHLIO-GEMLJDPKSA-N	Yes	NA	325.094	0
52687	N-Nitrosothiazolidine	C11119		C3H6N2OS	C1CSCN1N=O	PROHBUGJUQHONA-UHFFFAOYSA-N	No	0.7	118.02	0
6233	1,4-BIS(TRICHLOROMETHYL)BENZENE			C8H4Cl6	C1=CC(=CC=C1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	OTEKOJQFKOIXMU-UHFFFAOYSA-N	No	4.6	311.841	0
9709	2,4-DIFLUOROANILINE			C6H5F2N	C1=CC(=C(C=C1F)F)N	CEPCPXLLFXPZGW-UHFFFAOYSA-N	No	1.5	129.039	0
9731	4-FLUOROANILINE	C11014		C6H6FN	C1=CC(=CC=C1N)F	KRZCOLNOCZKSDF-UHFFFAOYSA-N	No	1.1	111.048	0
38668	Doxefazepam	"D07327;C19413"		C17H14ClFN2O3	C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F	VOJLELRQLPENHL-UHFFFAOYSA-N	No	1.6	348.068	0
440663	CHOLEST-5-ENE	C05416	HMDB0000941	C27H46	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C	DTGDZMYNKLTSKC-HKQCOZBKSA-N	No	10.1	370.36	0
160460	3'-Hydroxyhexobarbital		HMDB0013940	C12H16N2O4	CC1(C(=O)NC(=O)N(C1=O)C)C2=CC(CCC2)O	YHCGILGEMWNROZ-UHFFFAOYSA-N	No	0	252.111	0
440904	ELYMOCLAVINE	C06068		C16H18N2O	CN1CC(=CC2C1CC3=CNC4=CC=CC2=C34)CO	DAVNRFCJMIONPO-UKRRQHHQSA-N	No	1.3	254.142	0
6438571	5-Nitroprostaglandin I1			C20H33NO7	CCCCCC(C=CC1C2CC(OC2CC1O)C(CCCC(=O)O)[N+](=O)[O-])O	KLVAVVAHUOWKAS-OFCQYHLNSA-N	No	2.4	399.226	0
69527	Lauric anhydride			C24H46O3	CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC	NWADXBLMWHFGGU-UHFFFAOYSA-N	No	10.2	382.345	0
16132355	Lantibiotic pep5			C153H258N46O41S6	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(=CC)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(=CC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(=C(C)S)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CS)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C)NC(=O)C2CCCN2C(=O)CNC(=O)C(C)NC(=O)C(=O)CC	SRCAXTIBNLIRHU-JJKPAIEPSA-N	No	-13.1	3588.788	0
77995	citalopram hydrobromide	D00822		C20H22BrFN2O	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Br	WIHMBLDNRMIGDW-UHFFFAOYSA-N	Yes	NA	404.09	0
12071782	8'-Hydroxy-dihydroergotamine			C33H37N5O6	CC1(C(=O)N2C(C(=O)N3C(C2(O1)O)CCC3O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	AHRNWGXNCFKOII-LPTLNLBGSA-N	No	1.8	599.274	0
5281614	Fisetin	C10041		C15H10O6	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	XHEFDIBZLJXQHF-UHFFFAOYSA-N	No	2	286.048	0
16808	2298-13-7			C14H16ClN3	CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C.Cl	PUDCZUQFOPHIGU-UHFFFAOYSA-N	Yes	NA	261.103	0
443928	PARAMETHASONE ACETATE	"C12656;D01229"		C24H31FO6	CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)COC(=O)C)O)C)O)C)F	HYRKAAMZBDSJFJ-LFDBJOOHSA-N	No	2.5	434.21	0
656644	cefsulodin sodium	"C13505;D02005"		C22H19N4NaO8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]	REACMANCWHKJSM-DWBVFMGKSA-M	Yes	NA	554.054	0
47195	64058-91-9			C9H16I2N2O2	C(CCNC(=O)CI)CCNC(=O)CI	XKKQXRACUULROS-UHFFFAOYSA-N	No	1.3	437.93	0
24843930	S 146			C18H28ClNO2	CCCOC1=CC=C(C=C1)C(=O)CCN2CCCC(C2)C.Cl	ZFFSRXJOAPJJRN-UHFFFAOYSA-N	Yes	NA	325.181	0
124013	Bouin's solution			C9H9N3O10	CC(=O)O.C=O.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]	VADAFWNOUZIFHY-UHFFFAOYSA-N	Yes	NA	319.029	0
47896	CEFOTIAM HYDROCHLORIDE	D01819		C18H25Cl2N9O4S3	CN(C)CCN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O.Cl.Cl	BWRRTAXZCKVRON-DGPOFWGLSA-N	Yes	NA	597.057	0
23669773	Cyclic AMP sodium			C10H11N5NaO6P	C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)[O-].[Na+]	BXJBFCKTIWRKMQ-MCDZGGTQSA-M	Yes	NA	351.034	0
8954	Adesulfone sodium	D02521		C14H14N2Na2O6S3	C1=CC(=CC=C1NCS(=O)[O-])S(=O)(=O)C2=CC=C(C=C2)NCS(=O)[O-].[Na+].[Na+]	AZBNFLZFSZDPQF-UHFFFAOYSA-L	Yes	NA	447.981	0
146786	Acridine, 9-((2-(dimethylamino)ethyl)amino)-4-nitro-, dihydrochloride			C17H20Cl2N4O2	CN(C)CCNC1=C2C=CC=C(C2=NC3=CC=CC=C31)[N+](=O)[O-].Cl.Cl	VNCBIWOASPYKGR-UHFFFAOYSA-N	Yes	NA	382.096	0
92390	1H-Imidazole-1-acetamide, N,N-bis(2-hydroxyethyl)-2-nitro-			C9H14N4O5	C1=CN(C(=N1)[N+](=O)[O-])CC(=O)N(CCO)CCO	KGFGBSRVWKBWIC-UHFFFAOYSA-N	No	-1.6	258.096	0
22253	L-xylulose		HMDB0000751	C5H10O5	C(C(C(C(=O)CO)O)O)O	ZAQJHHRNXZUBTE-WVZVXSGGSA-N	No	-2.6	150.053	0
25000	Cobalt nitrate			CoN2O6	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Co+2]	UFMZWBIQTDUYBN-UHFFFAOYSA-N	Yes	NA	182.909	0
6277	Cobalt(II) acetate			C4H6CoO4	CC(=O)[O-].CC(=O)[O-].[Co+2]	QAHREYKOYSIQPH-UHFFFAOYSA-L	Yes	NA	176.96	0
5177095	potassium 1H-indol-3-yl sulfate			C8H6KNO4S	C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)[O-].[K+]	MDAWATNFDJIBBD-UHFFFAOYSA-M	Yes	NA	250.965	0
189072	Diazophenylthioether			C12H8N4S+2	C1=CC(=CC=C1[N+]#N)SC2=CC=C(C=C2)[N+]#N	WJWMRPDAOIYYRX-UHFFFAOYSA-N	No	5.4	240.047	2
22734713	Sodium hexobarbital			C12H16N2NaO3+	CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2.[Na+]	SQMCFUSVGSBKFK-UHFFFAOYSA-N	Yes	NA	259.106	1
6410532	Prizidilol hydrochloride	D05613		C17H29Cl2N5O3	CC(C)(C)NCC(COC1=CC=CC=C1C2=NN=C(C=C2)NN)O.O.Cl.Cl	BAFOEQOGYLVKNR-UHFFFAOYSA-N	Yes	NA	421.165	0
29088	Ditazole	D07138		C19H20N2O3	C1=CC=C(C=C1)C2=C(OC(=N2)N(CCO)CCO)C3=CC=CC=C3	UUCMDZWCRNZCOY-UHFFFAOYSA-N	No	2.7	324.147	0
40391	Pinazepam	D07314	HMDB0041988	C18H13ClN2O	C#CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	MFZOSKPPVCIFMT-UHFFFAOYSA-N	No	3.1	308.072	0
68838	Butofilolol			C17H26FNO3	CCCC(=O)C1=C(C=CC(=C1)F)OCC(CNC(C)(C)C)O	NMBNQRJDEPOXCP-UHFFFAOYSA-N	No	2.9	311.19	0
166581	Nortetrazepam			C15H15ClN2O	C1CCC(=CC1)C2=NCC(=O)NC3=C2C=C(C=C3)Cl	FDRMSENAXZDFTN-UHFFFAOYSA-N	No	3	274.087	0
12630265	cyclohexenyl			C6H9	C1CC[C]=CC1	QKJSVPBYHKEILK-UHFFFAOYSA-N	No	2.9	81.07	0
61389	8-Hydroxypyrene-1,3,6-trisulfonic acid			C16H10O10S3	C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)O)S(=O)(=O)O	OBJOZRVSMLPASY-UHFFFAOYSA-N	No	0.9	457.944	0
13933749	UNII-PW9E1R0AW6			C24H37NO8	CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)OC3C(C(C(C(O3)C(=O)O)O)O)O	GHZVTNGCFPYEGC-YEKYASBRSA-N	No	0.2	467.252	0
79999	Phanodorn calcium			C12H14CaN2O3	CCC1(C(=NC(=NC1=O)[O-])[O-])C2=CCCCC2.[Ca+2]	WLFGRJGVFJFWQK-UHFFFAOYSA-L	Yes	NA	274.063	0
10712	cellobiose	C06422	HMDB0000055	C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-QRZGKKJRSA-N	No	-4.7	342.116	0
223969	Trimethyllead chloride			C3H9ClPb	C[Pb](C)(C)Cl	HPQRSQFZILKRDH-UHFFFAOYSA-M	No	NA	288.016	0
12335058	hexahydro-1H-pyrrolizine-2-carboxylic acid			C8H13NO2	C1CC2CC(CN2C1)C(=O)O	PWYVGBXGOHIGEA-UHFFFAOYSA-N	No	-1.8	155.095	0
66683115	pyrazoloquinoline			C10H7N3	C1=CC2=C(C3=C(C=C2)NN=C3)N=C1	LLODIRPQCAKYJO-UHFFFAOYSA-N	No	1.8	169.064	0
74968	O-(4-nitrobenzyl)hydroxylamine			C7H8N2O3	C1=CC(=CC=C1CON)[N+](=O)[O-]	OJYSJFUYARGLPG-UHFFFAOYSA-N	No	1.1	168.053	0
155794	UFIPRAZOLE			C17H19N3O2S	CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=C(C=C3)OC	XURCIPRUUASYLR-UHFFFAOYSA-N	No	3.5	329.12	0
68281085	3,4-diphenylpyrrolidine-2,5-dione			C16H13NO2	C1=CC=C(C=C1)C2C(C(=O)NC2=O)C3=CC=CC=C3	DETGQEZQCWQUHU-UHFFFAOYSA-N	No	2.4	251.095	0
160237	Cirsiliol	C10033		C17H14O7	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC	IMEYGBIXGJLUIS-UHFFFAOYSA-N	No	2.6	330.074	0
5379096	Jaceosidin			C17H14O7	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC)O)O	GLAAQZFBFGEBPS-UHFFFAOYSA-N	No	1.7	330.074	0
76964699	UNII-04SRR95RP8			C17H19N4NaO6	CC1=CC2=C(C=C1C)N(C3=NC(=O)[N-]C(=O)C3=N2)CC(C(C(CO)O)O)O.[Na+]	YXJHJCDOUFKMBG-BMZHGHOISA-M	Yes	NA	398.12	0
92140	Riboflavin tetrabutyrate	D01913		C33H44N4O10	CCCC(=O)OCC(C(C(CN1C2=C(C=C(C(=C2)C)C)N=C3C1=NC(=O)NC3=O)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC	MJNIWUJSIGSWKK-BBANNHEPSA-N	No	4.1	656.306	0
14834	Trilead bis(carbonate) dihydroxide			C2H2O8Pb3	C(=O)([O-])[O-].C(=O)([O-])[O-].[OH-].[OH-].[Pb+2].[Pb+2].[Pb+2]	RYZCLUQMCYZBJQ-UHFFFAOYSA-H	Yes	NA	775.903	0
68822	Plafibride			C16H22ClN3O4	CC(C)(C(=O)NC(=O)NCN1CCOCC1)OC2=CC=C(C=C2)Cl	DDDQVDIPBFGVIG-UHFFFAOYSA-N	No	2.4	355.13	0
3080874	Phe-leu-glu-glu-val			C30H45N5O10	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC1=CC=CC=C1)N	QIFCKXCILLESCU-XHVFSLISSA-N	No	-2.6	635.317	0
152313	Selenodicysteine			C6H12N2O4S2Se	C(C(C(=O)O)N[Se]NC(CS)C(=O)O)S	GFCSJLGXGCJBHZ-IMJSIDKUSA-N	No	NA	319.94	0
129723792	1-(2-hydroxyethyl-2-hydroxymethyl)-5-nitro-imidazole			C6H9N3O4	C1=C(N(C=N1)C(CCO)O)[N+](=O)[O-]	IHXIRGXNGMJHJW-UHFFFAOYSA-N	No	-0.8	187.059	0
66070	Mepivacaine hydrochloride	D00738		C15H23ClN2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C.Cl	RETIMRUQNCDCQB-UHFFFAOYSA-N	Yes	NA	282.15	0
147608	Hesperetin dihydrochalcone		HMDB0128062	C16H16O6	COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)O)O)O	RWKSTZADJBEXSQ-UHFFFAOYSA-N	No	2.6	304.095	0
94588	59277-86-0			C8H12N6O2	C1=NC2=C(N1COCCO)N=C(N=C2N)N	CSMCRCLIPQDIKB-UHFFFAOYSA-N	No	-1.4	224.102	0
4365	N-formylmethionylphenylalanine			C15H20N2O4S	CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC=O	VZQJQFGSAAGNSI-UHFFFAOYSA-N	No	0.5	324.114	0
160753	Testololactone	C04676		C19H26O3	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC(=O)O4)C	CNIXJDVUMXTEKX-DZBHQSCQSA-N	No	2.8	302.188	0
162292	1-(4-Methylthiazol-5-yl)ethanone			C6H7NOS	CC1=C(SC=N1)C(=O)C	MBLHLRLBSIWLMG-UHFFFAOYSA-N	No	1.4	141.025	0
146136	H 189			C62H93N17O12	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C(C)C)NC(=O)CC(C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)C6CCCN6)O	PZJOKAFPZVCZBJ-DJQQXEBLSA-N	No	-0.8	1267.719	0
86733878	Pyrroloisoquinoline			C11H8N2	C1=CC2=C(C=CN2)C3=C1C=CN=C3	HVMRAWQBXLQUGB-UHFFFAOYSA-N	No	2.2	168.069	0
6998938	Z-GLY-PHE-OH			C19H20N2O5	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CNC(=O)OCC2=CC=CC=C2	FLGYJBNDDWLTQR-INIZCTEOSA-N	No	2	356.137	0
136069596	51116-00-8			C18H23N5NaO9P	CCCC(=O)NC1=NC2=C(C(=O)N1)N=CN2C3C(C4C(O3)COP(=O)(O4)[O-])OC(=O)CCC.[Na+]	MGBPJXVWDGGLKI-GBIKJYCISA-M	Yes	NA	507.113	0
200007	1,4-diphenethylpiperazine			C20H26N2	C1CN(CCN1CCC2=CC=CC=C2)CCC3=CC=CC=C3	NFYAOGOHUGRGIX-UHFFFAOYSA-N	No	4	294.21	0
57339539	Minigastrin			C85H109N17O27S	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)N	SSBRJDBGIVUNDK-QOGDCIHTSA-N	No	-2.6	1831.74	0
65125	1H-1,2,4-Triazole-3-carboxamide			C3H4N4O	C1=NNC(=N1)C(=O)N	ZEWJFUNFEABPGL-UHFFFAOYSA-N	No	-0.8	112.039	0
6387197	Antimony sulfide			SSb	S=[Sb]	YPMOSINXXHVZIL-UHFFFAOYSA-N	No	NA	152.876	0
13297	Sudan I	C19525		C16H12N2O	C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O	MRQIXHXHHPWVIL-UHFFFAOYSA-N	No	4.1	248.095	0
65454	Azarole	D03030		C14H12N4	C1=CN(C=C1)N=C2C=CC(=NN3C=CC=C3)C=C2	VQKVZNAYFUDTTE-UHFFFAOYSA-N	No	2.1	236.106	0
5281069	CLEMASTINE FUMARATE			C25H30ClNO5	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C.C(=CC(=O)O)C(=O)O	PMGQWSIVQFOFOQ-YKVZVUFRSA-N	Yes	NA	459.181	0
4008497	2-nonylpropanedioic Acid			C12H22O4	CCCCCCCCCC(C(=O)O)C(=O)O	FWQNYUYRXNWOOM-UHFFFAOYSA-N	No	3.7	230.152	0
54685920	Doxycycline hydrochloride	D07877		C22H25ClN2O8	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl	PTNZGHXUZDHMIQ-CVHRZJFOSA-N	Yes	NA	480.13	0
155706	Hydroxyzomepirac			C15H14ClNO4	CN1C(=CC(=C1C(=O)C2=CC=C(C=C2)Cl)CO)CC(=O)O	FBQJXWWENUWXNP-UHFFFAOYSA-N	No	1.6	307.061	0
20055460	COTININE FUMARATE	D03596		C24H28N4O6	CN1C(CCC1=O)C2=CN=CC=C2.CN1C(CCC1=O)C2=CN=CC=C2.C(=CC(=O)O)C(=O)O	NXHGVNVRWLOZDF-SZYUIZJOSA-N	Yes	NA	468.201	0
22415	Diethylstilbestrol epoxide		HMDB0142843	C18H20O3	CCC1(C(O1)(CC)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O	XOZFXKUFVFLGAB-UHFFFAOYSA-N	No	3.6	284.141	0
5353268	11-hydroxy-5,8,12,14-eicosatetraenoic acid			C20H32O3	CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O	GCZRCCHPLVMMJE-JVNZAOJVSA-N	No	5.2	320.235	0
7483	N-Methyl-4-nitroaniline			C7H8N2O2	CNC1=CC=C(C=C1)[N+](=O)[O-]	XIFJZJPMHNUGRA-UHFFFAOYSA-N	No	2	152.059	0
84754	Dibenzyl malonate			C17H16O4	C1=CC=C(C=C1)COC(=O)CC(=O)OCC2=CC=CC=C2	RYFCSKVXWRJEOB-UHFFFAOYSA-N	No	3.1	284.105	0
182222	1-Demethylmetergoline			C24H27N3O2	CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CNC(=O)OCC5=CC=CC=C5	REJFPXMKRRYBSC-PQBSNVOHSA-N	No	3.8	389.21	0
135455430	Nitrosofungin			C3H8N2O3	CC(CO)[N+](=NO)[O-]	IDWDQTUMRSGLSV-PLNGDYQASA-N	No	-0.4	120.053	0
135398676	Hyponitrous acid	C01818		H2N2O2	N(=NO)O	NFMHSPWHNQRFNR-UHFFFAOYSA-N	No	0.5	62.012	0
135459701	Spiropiperidylrifamycin			C42H54N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCNCC5)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ITVHONAHFLZWGM-IZMQMJNFSA-N	No	2.9	790.379	0
6436726	Rifamycin S	C14540		C37H45NO12	CC1C=CC=C(C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	BTVYFIMKUHNOBZ-ODRIEIDWSA-N	No	4.1	695.294	0
59844	CEFTRIAXONE SODIUM			C18H16N8Na2O7S3	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+].[Na+]	FDRNWTJTHBSPMW-JQVQFYFGSA-L	Yes	NA	598.01	0
64144	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-UMIPPVEZSA-N	Yes	NA	713.264	0
6441528	MP 115			C17H21ClN2O	CN(C)CCOC1=CC=CC=C1C=CC2=CC=CC=N2.Cl	RCAVMXODXXMCER-ASTDGNLGSA-N	Yes	NA	304.134	0
12254036	benzoxepine			C10H8O	C1=CC=C2C(=C1)C=CC=CO2	LWZYUACNWRVDDJ-UHFFFAOYSA-N	No	2.8	144.058	0
96266	Isochroman			C9H10O	C1COCC2=CC=CC=C21	HEBMCVBCEDMUOF-UHFFFAOYSA-N	No	1.6	134.073	0
184934	flutroline hydrochloride			C27H26ClF3N2O	C1CN(CC2=C1N(C3=C2C=C(C=C3)F)C4=CC=C(C=C4)F)CCCC(C5=CC=C(C=C5)F)O.Cl	TUYIGXGOSXBZRT-UHFFFAOYSA-N	Yes	NA	486.169	0
97495	10484-13-6			C16H15NO3	CC(=O)OC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC	HOYWVKUPOCFKOT-UHFFFAOYSA-N	No	2.8	269.105	0
3082937	4',5'-Dimethylfluorescein			C22H16O5	CC1=C(C=CC2=C1OC3=C(C24C5=CC=CC=C5C(=O)O4)C=CC(=C3C)O)O	KUKOGZJLQJYXRZ-UHFFFAOYSA-N	No	4.2	360.1	0
135390707	UNII-568VWZ5WMW			C25H32N2O10	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)NC=O)O	CHNNYXWDVZXHPK-FUIIKILGSA-N	No	-2	520.206	0
124341	Manganese ATP			C10H16MnN5O13P3+2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.[Mn+2]	VQCJUDCUQJNKCF-JJJJRQIZSA-N	Yes	NA	561.934	2
129689198	3,3',5-trimethylcyclohexanylmandelate			C17H24O3	CC1CCCCC1OC(=O)C(C2=CC(=CC(=C2)C)C)O	JNDOLRQQQIPQDE-UHFFFAOYSA-N	No	4.1	276.173	0
16389	Decyltrimethylammonium			C13H30N+	CCCCCCCCCC[N+](C)(C)C	RKMJXTWHATWGNX-UHFFFAOYSA-N	No	5.3	200.238	1
16388	Decyltrimethylammonium bromide			C13H30BrN	CCCCCCCCCC[N+](C)(C)C.[Br-]	PLMFYJJFUUUCRZ-UHFFFAOYSA-M	Yes	NA	279.156	0
3081389	4,5-Dihydrotestolactone			C19H26O3	CC12CCC3C(C1CCC(=O)O2)CCC4C3(C=CC(=O)C4)C	CVGNVLKFFBPCIQ-UTQPNVHDSA-N	No	3.5	302.188	0
68923	Spirorenone			C24H28O3	CC12CCC3C(C1C4CC4C25CCC(=O)O5)C6CC6C7=CC(=O)C=CC37C	NZUIUYWHFPQZBH-HXCATZOESA-N	No	3.7	364.204	0
75002	Xanthylallantoin			C17H16N4O4	C1=CC=C2C(=C1)C(C3C=CC=CC3O2)NC(=O)NC4C(=O)NC(=O)N4	WWCXJYSMNJGUKV-UHFFFAOYSA-N	No	0.8	340.117	0
73196	2-Quinolinylmethanol			C10H9NO	C1=CC=C2C(=C1)C=CC(=N2)CO	HREHOXSRYOZKNT-UHFFFAOYSA-N	No	1.3	159.068	0
72423	uroporphyrin III	C02469	HMDB0000916	C40H38N4O16	C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O	PMCXJBQHQIFCOG-UHFFFAOYSA-N	No	-1	830.228	0
4338370	5307-14-2	C19385		C6H7N3O2	C1=CC(=C(C=C1N)[N+](=O)[O-])N	HVHNMNGARPCGGD-UHFFFAOYSA-N	No	0.5	153.054	0
6451349	chromanocumaran			C15H12O2	C1C2C(C3=CC=CC=C3O1)OC4=CC=CC=C24	LZEPVVDVBJUKSG-UHFFFAOYSA-N	No	3	224.084	0
71223	Picoprazole	D05901		C17H17N3O3S	CC1=C(N=CC=C1)CS(=O)C2=NC3=C(N2)C=C(C(=C3)C(=O)OC)C	ASSMECARUIRCML-UHFFFAOYSA-N	No	2.4	343.099	0
13362	1-Butyl-1-nitrosourea			C5H11N3O2	CCCCN(C(=O)N)N=O	LSWOCDLIYSKTRX-UHFFFAOYSA-N	No	1.1	145.085	0
196338	Tenesor			C44H62Cl2N10O16S5	CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)C)O.CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)C)O.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl.OS(=O)(=O)O	BLIMCLFRTLCJLB-UHFFFAOYSA-N	Yes	NA	1216.233	0
125737	1-(7-Carboxyheptyl)imidazole			C11H18N2O2	C1=CN(C=N1)CCCCCCCC(=O)O	OUQGDTNNZRAKIB-UHFFFAOYSA-N	No	1.6	210.137	0
33309	Cambendazole	D03340		C14H14N4O2S	CC(C)OC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3	QZWHWHNCPFEXLL-UHFFFAOYSA-N	No	2.9	302.084	0
61016	2,6-Dimethyl-5-heptenal		HMDB0031834	C9H16O	CC(CCC=C(C)C)C=O	YGFGZTXGYTUXBA-UHFFFAOYSA-N	No	2.5	140.12	0
3036972	39070-62-7			C16H15N3O3S	COC(=O)NC(=S)NC1=C(C=CC(=C1)C(=O)C2=CC=CC=C2)N	SOVIIRRAYRVPQE-UHFFFAOYSA-N	No	2.9	329.083	0
3280	ethaverine	D07926		C24H29NO4	CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC	ZOWYFYXTIWQBEP-UHFFFAOYSA-N	No	5.4	395.21	0
5702159	Ethaverine hydrochloride	D07927		C24H30ClNO4	CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC.Cl	UPUDVKWQBVIKBG-UHFFFAOYSA-N	Yes	NA	431.186	0
123661	CCK-7-sulfated			C45H57N9O13S3	CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)N	POJQCKMUKSKXST-AAZCXRPTSA-N	No	-1.5	1027.324	0
12337	1,4-Diiodobutane			C4H8I2	C(CCI)CI	ROUYUBHVBIKMQO-UHFFFAOYSA-N	No	3.6	309.872	0
6438396	olivanic acid			C11H14N2O4S	CC(C1C2CC(=C(N2C1=O)C(=O)O)SC=CN)O	HFTVKHFILHLXJF-NSCUHMNNSA-N	No	-0.3	270.067	0
98159	dl-Alanine-beta-naphthylamide			C13H14N2O	CC(C(=O)NC1=CC2=CC=CC=C2C=C1)N	RQHPADKWNYTHOH-UHFFFAOYSA-N	No	1.8	214.111	0
193359	Pregnolic acid			C21H30O4	CC12CCC3C(C1CCC2C(C(=O)O)O)CCC4=CC(=O)CCC34C	IOLANHYQSJTGAC-WGKOQXAXSA-N	No	3.4	346.214	0
16414150	Bilirubin dimethyl ester			C35H40N4O6	CC1=C(NC(=C1CCC(=O)OC)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)OC)C=C4C(=C(C(=O)N4)C=C)C	UWZUXDQSJUVVTL-QSXCDPBRSA-N	No	3.6	612.295	0
3032555	Oxine-copper	C18879		C18H12CuN2O2	C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.[Cu+2]	YXLXNENXOJSQEI-UHFFFAOYSA-L	Yes	NA	351.019	0
6453743	Copper methionate			CH2CuO6S2	C(S(=O)(=O)[O-])S(=O)(=O)[O-].[Cu+2]	BQYFJIGJGFIVEW-UHFFFAOYSA-L	Yes	NA	236.859	0
5282724	2-Decenoic acid		HMDB0010726	C10H18O2	CCCCCCCC=CC(=O)O	WXBXVVIUZANZAU-CMDGGOBGSA-N	No	3.8	170.131	0
25271599	(E)-hexadec-2-enoyl-CoA	C05272		C37H64N7O17P3S	CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	JUPAQFRKPHPXLD-MSHHSVQMSA-N	No	1.6	1003.329	0
4731	Fenoxypen			C16H18N2O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C	BPLBGHOLXOTWMN-UHFFFAOYSA-N	No	2.1	350.094	0
6439641	6-Acetylmethylenepenicillanic acid			C11H13NO4S	CC(=O)C=C1C2N(C1=O)C(C(S2)(C)C)C(=O)O	IKGZFJCMJFERPR-CNEXKXPGSA-N	No	0	255.057	0
656575	cefsulodin	"C11253;D07653"		C22H20N4O8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N	SYLKGLMBLAAGSC-QLVMHMETSA-N	No	0.2	532.072	0
6577	CHLOROACETYL CHLORIDE	C14859	HMDB0060452	C2H2Cl2O	C(C(=O)Cl)Cl	VGCXGMAHQTYDJK-UHFFFAOYSA-N	No	1.4	111.948	0
73949006	l-isoleucine l-leucine			C12H26N2O4	CCC(C)C(C(=O)O)N.CC(C)CC(C(=O)O)N	BMGWZHWESYHXHC-JVRIOXDDSA-N	Yes	NA	262.189	0
16574	AZARIBINE	D03029		C14H17N3O9	CC(=O)OCC1C(C(C(O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C	QQOBRRFOVWGIMD-OJAKKHQRSA-N	No	-0.2	371.096	0
10003	TFEE			C4H7F3O	CCOCC(F)(F)F	ZKNHDJMXIUOHLX-UHFFFAOYSA-N	No	1.6	128.045	0
15208	1524-54-5			C5H7F3O	C=CCOCC(F)(F)F	NOTCQEKRIPQPAW-UHFFFAOYSA-N	No	1.8	140.045	0
6438377	Ret-P-man			C26H41O9P	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOP(=O)(O)OC2C(C(C(C(O2)CO)O)O)O)C)C	BGSGEOPBGIBLBS-CIGYHBHLSA-N	No	3	528.249	0
124905	Depogen			C33H41N5O8	CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O	OUKQYSCCWVCDKU-UHFFFAOYSA-N	Yes	NA	635.296	0
6443315	19-Hydroxyprostaglandin F			C20H34O6	CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O	UBWZMPMLSDJDSU-AHYYGCRPSA-N	No	1.2	370.236	0
11957628	Nicotine Bi-L-(+)-tartrate			C18H26N2O12	CN1CCCC1C2=CN=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	RFEJUZJILGIRHQ-OMDKHLBYSA-N	Yes	NA	462.149	0
3032314	THIURAM DISULFIDE			C2H4N2S4	C(=S)(N)SSC(=S)N	CSNJTIWCTNEOSW-UHFFFAOYSA-N	No	0.5	183.926	0
6453523	Ultralexin			C22H31N5O6S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.C(CCN)CC(C(=O)O)N	CSXICSKZWGBACI-FURSUUSOSA-N	Yes	NA	493.2	0
97435	F 1271			C16H14O4	COC1=CC=C(C=C1)C(=O)CC2=CC=CC=C2C(=O)O	DPXWHZUTDZONDB-UHFFFAOYSA-N	No	2.7	270.089	0
8373	2-Methylbenzoic acid	C07215	HMDB0002340	C8H8O2	CC1=CC=CC=C1C(=O)O	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	No	2.5	136.052	0
11370	2-METHOXYBENZOIC ACID		HMDB0032604	C8H8O3	COC1=CC=CC=C1C(=O)O	ILUJQPXNXACGAN-UHFFFAOYSA-N	No	1.6	152.047	0
105037	Dehydroretronecine			C8H11NO2	C1CN2C=CC(=C2C1O)CO	QFPRRXUPCPFWKD-SSDOTTSWSA-N	No	-1	153.079	0
21924868	INVERT SUGAR			C12H24O12	C(C(C(C(C(C=O)O)O)O)O)O.C(C(C(C(C(=O)CO)O)O)O)O	PJVXUVWGSCCGHT-UHFFFAOYSA-N	Yes	NA	360.127	0
122874	Imidodiphosphoric acid			H5NO6P2	N(P(=O)(O)O)P(=O)(O)O	GNGSOPFGGKKDQP-UHFFFAOYSA-N	No	-3.5	176.959	0
21158437	leukotriene A4 anion			C20H29O3-	CCCCCC=CCC=CC=CC=CC1C(O1)CCCC(=O)[O-]	UFPQIRYSPUYQHK-WAQVJNLQSA-M	No	6	317.212	-1
66680904	1286755-17-6			C5H5N5	C1=C2C(=NC=N1)C(=NN2)N	AVFCGLFLHBWEET-UHFFFAOYSA-N	No	-0.4	135.054	0
9086	3-Aminopropan-1-ol		HMDB0140038	C3H9NO	C(CN)CO	WUGQZFFCHPXWKQ-UHFFFAOYSA-N	No	-1.1	75.068	0
71196	Barbexaclone	D07298		C22H33N3O3	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CC(CC1CCCCC1)NC	MJCBWPMBFCUHBP-NPULLEENSA-N	Yes	NA	387.252	0
7558	Propylhexedrine	D05637	HMDB0015659	C10H21N	CC(CC1CCCCC1)NC	JCRIVQIOJSSCQD-UHFFFAOYSA-N	No	3.5	155.167	0
3058386	Sorbinicate			C42H32N6O12	C1=CC(=CN=C1)C(=O)OCC(C(C(C(COC(=O)C2=CN=CC=C2)OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6	IMRLNFKFNFLWQF-IYKITFJXSA-N	No	3.4	812.208	0
40896	MEFLUIDIDE	C18743		C11H13F3N2O3S	CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C	OKIBNKKYNPBDRS-UHFFFAOYSA-N	No	2	310.06	0
122824	Ethopropazine hydrochloride	D01118		C19H25ClN2S	CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31.Cl	VXPCQISYVPFYRK-UHFFFAOYSA-N	Yes	NA	348.143	0
101449832	5-Nitroxide stearic acid			C22H43NO4	CCCCCCCCCCCCCC1([NH+](C(CO1)(C)C)[O-])CCCC(=O)O	TYTLSFKLJQYILX-UHFFFAOYSA-N	No	4.5	385.319	0
9576737	UNII-21VG81S0IX			C18H25ClN2O6	COCCCCC(=NOCCN)C1=CC=C(C=C1)Cl.C(=CC(=O)O)C(=O)O	HOFGGHPYWKSXTN-QCHLHFLZSA-N	Yes	NA	400.14	0
28858	17969-20-9			C11H8ClNO2S	C1=CC(=CC=C1C2=NC(=CS2)CC(=O)O)Cl	APBSKHYXXKHJFK-UHFFFAOYSA-N	No	2.7	252.996	0
820777	Thioacetanilide			C8H9NS	CC(=S)NC1=CC=CC=C1	MWCGLTCRJJFXKR-UHFFFAOYSA-N	No	1.7	151.046	0
135703419	Deoxysepiapterin		HMDB0000389	C9H11N5O2	CCC(=O)C1=NC2=C(NC1)N=C(NC2=O)N	MXQYRFPIGKAGPW-UHFFFAOYSA-N	No	-1.3	221.091	0
135618590	3'-Hydroxysepiapterin		HMDB0002109	C9H11N5O4	C1C(=NC2=C(N1)N=C(NC2=O)N)C(=O)C(CO)O	QHNIUIKIRXYAAW-BYPYZUCNSA-N	No	-3.1	253.081	0
14927	SORBITAN MONOPALMITATE			C22H42O6	CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	IYFATESGLOUGBX-CBOZIWPYSA-N	No	5.8	402.298	0
137199677	oxytetracycline chlortetracycline			C44H51ClN4O19	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.O.O	NIZGJJFIGGNFBM-LVUHDNOGSA-N	Yes	NA	974.284	0
54680675	Clomocycline	D06885	HMDB0014596	C23H25ClN2O9	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)NCO)N(C)C)O	BXTHDFJCJQJHKD-KMVLDZISSA-N	No	-1.5	508.125	0
16421	EPN	C14434		C14H14NO4PS	CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]	AIGRXSNSLVJMEA-UHFFFAOYSA-N	No	4.4	323.038	0
5480	Tinoridine	D08602		C17H20N2O2S	CCOC(=O)C1=C(SC2=C1CCN(C2)CC3=CC=CC=C3)N	PFENFDGYVLAFBR-UHFFFAOYSA-N	No	3.4	316.125	0
688145	CINROMIDE	D03513		C11H12BrNO	CCNC(=O)C=CC1=CC(=CC=C1)Br	LDCXGZCEMNMWIL-VOTSOKGWSA-N	No	2.7	253.01	0
3085089	55611-38-6			C19H27N5O4	C=CCN(C1CCCCC1)C2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	JZKMIPDOAWBAHE-NVQRDWNXSA-N	No	2.2	389.206	0
6533629	ceftizoxime	"C06890;D07658"	HMDB0015427	C13H13N5O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O	NNULBSISHYWZJU-LLKWHZGFSA-N	No	0	383.036	0
6442568	3-Bromocinnamamide			C9H8BrNO	C1=CC(=CC(=C1)Br)C=CC(=O)N	PIGPCZZJBZXVBF-SNAWJCMRSA-N	No	1.9	224.979	0
776461	3-Bromocinnamic acid			C9H7BrO2	C1=CC(=CC(=C1)Br)C=CC(=O)O	YEMUSDCFQUBPAL-SNAWJCMRSA-N	No	2.6	225.963	0
433154	Substance B			C35H44O13	CCC(C)C(C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C4=COC=C4)C)C5(C6CC(=O)OCC6(OC(=O)CC5OC(=O)C)C)C)OC=O)O	OMOVVBIIQSXZSZ-UHFFFAOYSA-N	No	2.8	672.278	0
62661	4-Methyl-1-phenyl-2-pentanol		HMDB0031568	C12H18O	CC(C)CC(CC1=CC=CC=C1)O	IUADYGVMSDKSMB-UHFFFAOYSA-N	No	3.5	178.136	0
3085262	UNII-409SEY4W7O			C25H24F3NS	C1CC1CN2CCC(=C3C4=CC=CC=C4C=CC5=C3C=C(C=C5)SC(F)(F)F)CC2	GCRUXZKMBCLCMN-UHFFFAOYSA-N	No	7.2	427.158	0
9457	d-Ephedrine			C10H15NO	CC(C(C1=CC=CC=C1)O)NC	KWGRBVOPPLSCSI-PSASIEDQSA-N	No	0.9	165.115	0
23305	2-Methylindoline			C9H11N	CC1CC2=CC=CC=C2N1	QRWRJDVVXAXGBT-UHFFFAOYSA-N	No	2.4	133.089	0
13942128	51-23-0			C18H19I2NO4	CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)O	RNNRJYLAQGIPJH-HNNXBMFYSA-N	No	2.2	566.94	0
42667	Itanoxone			C17H13ClO3	C=C(CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl)C(=O)O	HJWLWNLAIBFKDO-UHFFFAOYSA-N	No	3.3	300.055	0
12955	Dimethyltin dichloride			C2H6Cl2Sn	C[Sn](C)(Cl)Cl	PKKGKUDPKRTKLJ-UHFFFAOYSA-L	No	NA	219.887	0
54675866	3,4-dihydroxybenzoate			C7H5O4-	C1=CC(=C(C=C1C(=O)O)O)[O-]	YQUVCSBJEUQKSH-UHFFFAOYSA-M	No	1.8	153.019	-1
42615	Buserelin [INN:BAN]			C60H86N16O13	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	CUWODFFVMXJOKD-UHFFFAOYSA-N	No	-0.1	1238.656	0
161607	HDI trimer			C24H36N6O6	C(CCCN=C=O)CCN=C=O.C(CCCN=C=O)CCN=C=O.C(CCCN=C=O)CCN=C=O	YXRKNIZYMIXSAD-UHFFFAOYSA-N	Yes	NA	504.27	0
87232499	water xylose			C5H12O6	C(C(C(C(C=O)O)O)O)O.O	RDNLUQQRUBTKQB-UJPDDDSFSA-N	Yes	NA	168.063	0
22147639	acetic acid ammonium			C2H8NO2+	CC(=O)O.[NH4+]	USFZMSVCRYTOJT-UHFFFAOYSA-O	Yes	NA	78.056	1
26162	SOTERENOL			C12H20N2O4S	CC(C)NCC(C1=CC(=C(C=C1)O)NS(=O)(=O)C)O	HHRNQOGXBRYCHF-UHFFFAOYSA-N	No	0.1	288.114	0
10085622	4-Fluoroestradiol			C18H23FO2	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4F)O	QZFXMXJXAUMHQR-ZHIYBZGJSA-N	No	4.1	290.168	0
8280	PARAMETHADIONE	"C07411;D00495"	HMDB0014755	C7H11NO3	CCC1(C(=O)N(C(=O)O1)C)C	VQASKUSHBVDKGU-UHFFFAOYSA-N	No	0.8	157.074	0
66465	Ovosiston			C44H55ClO6	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC	VOGVEUAIIKVAOE-VEECZQFMSA-N	Yes	NA	714.369	0
115335	3-N-Me-Phe-morphiceptin			C29H37N5O5	CN(C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)N)C(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N	JAKBYSTWCHUQOK-NDBXHCKUSA-N	No	1.5	535.279	0
160705	4'-Demethyldeoxypodophyllotoxin	C10552		C21H20O7	COC1=CC(=CC(=C1O)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O	RFDMNXDDRXVJTM-RQUSPXKASA-N	No	2.8	384.121	0
4832	pipenzolate			C22H28NO3+	CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	WPUKUEMZZRVAKZ-UHFFFAOYSA-N	No	3.6	354.207	1
657306	PIPENZOLATE BROMIDE	D07084		C22H28BrNO3	CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-]	XEDCWWFPZMHXCM-UHFFFAOYSA-M	Yes	NA	433.125	0
10463441	Valproyl-CoA		HMDB0013115	C29H50N7O17P3S	CCCC(CCC)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	UCIOSJWVYJWBEO-XJJJFWNASA-N	No	-2.8	893.22	0
18218181	Asn-His		HMDB0028733	C10H15N5O4	C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CC(=O)N)N	FFMIYIMKQIMDPK-UHFFFAOYSA-N	No	-5	269.112	0
16219160	Soldactone			C22H30KO4	CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC4(CCC(=O)O)O)C.[K]	OCNCAPJTFQNUKP-RYVBEKKQSA-N	Yes	NA	397.178	0
194137	1-n-Butylcarbamoyl oxfendazole			C20H22N4O4S	CCCCNC(=O)N1C2=C(C=C(C=C2)S(=O)C3=CC=CC=C3)N=C1NC(=O)OC	XAYHPUMQAHCXBN-UHFFFAOYSA-N	No	2.9	414.136	0
18669359	56639-44-2			CH2O4S	C1OS(=O)(=O)O1	QLAJNZSPVITUCQ-UHFFFAOYSA-N	No	-0.4	109.967	0
162673	9,10-dimethoxyanthracene-2-sulfonic acid			C16H14O5S	COC1=C2C=CC(=CC2=C(C3=CC=CC=C31)OC)S(=O)(=O)O	FAYVAXYICXQWOP-UHFFFAOYSA-N	No	1.8	318.056	0
6636347	CMLDBU00000416			C21H24N4O3	CC(=NOCC1=CC=C(C=C1)C2=CN(N=N2)CC(C3=CC(=CC=C3)OC)O)C	WGUILOMYWYTUBG-OAQYLSRUSA-N	No	2.2	380.185	0
3338	1-phenylpentan-1-ol	D01751		C11H16O	CCCCC(C1=CC=CC=C1)O	OVGORFFCBUIFIA-UHFFFAOYSA-N	No	2.9	164.12	0
124142	Hexos-2-ulose, 3,4-dideoxy-4-sulfo-			C6H10O7S	C(C(C(CO)O)S(=O)(=O)O)C(=O)C=O	HGCDJOFNOVKMQN-UHFFFAOYSA-N	No	-2.8	226.015	0
3014806	4-aminobutane-1-sulfonic acid			C4H11NO3S	C(CCS(=O)(=O)O)CN	KNILZINKISHVIQ-UHFFFAOYSA-N	No	-3.4	153.046	0
24773090	api-1			C13H15N5O6	C1=C(C(=O)C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C(=O)N	SPBWHPXCWJLQRU-FITJORAGSA-N	No	-1.9	337.102	0
53995407	methoxycatecholamine			C7H9NO3	COC1=C(C(=C(C=C1)O)O)N	KHTCLRGXXJPSRJ-UHFFFAOYSA-N	No	0.5	155.058	0
27127	Sodium chloroaurate			AuCl4Na	[Na+].Cl[Au-](Cl)(Cl)Cl	IXPWAPCEBHEFOV-UHFFFAOYSA-J	Yes	NA	361.829	0
3047140	L-Alanine-4-antipyrineamide			C14H18N4O2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)N	OQLNWFVUXWWSTH-VIFPVBQESA-N	No	-0.5	274.143	0
233497	4-Nitroestrone	C15362		C18H21NO4	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])O	WNYWRAYXFFPPGN-QDTBLXIISA-N	No	3.5	315.147	0
100580	4-Nitroestrone 3-methyl ether			C19H23NO4	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])OC	QDFCXLJPTBSDPF-BFDPJXHCSA-N	No	3.3	329.163	0
28767	CLORGYLINE HYDROCHLORIDE			C13H16Cl3NO	CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C.Cl	BBAZDLONIUABKI-UHFFFAOYSA-N	Yes	NA	307.03	0
69248505	DITATE-DS			C49H72O6	CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	RVWDHKGCQPULBK-BTKPBHANSA-N	Yes	NA	756.533	0
18644378	5'-iododeoxyuridine			C9H11IN2O5	C1C(C(OC1N2C=CC(=O)NC2=O)C(O)I)O	PJRXFSIYFLCCEH-XKBRQERYSA-N	No	-0.8	353.971	0
151474	6-Deoxytalose			C6H12O5	CC(C(C(C(C=O)O)O)O)O	PNNNRSAQSRJVSB-ARQDHWQXSA-N	No	-2.4	164.068	0
115296	8-N3-cAMP			C10H11N8O6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3N=[N+]=[N-])O)OP(=O)(O1)O	KTMLKBFMGWQTEK-UUOKFMHZSA-N	No	-1.3	370.054	0
21865222	dihydrothiazine			C4H7NS	C1CNSC=C1	NWWJFMCCTZLKNT-UHFFFAOYSA-N	No	0.7	101.03	0
158396	4-Maleimidohippuric acid			C13H10N2O5	C1=CC(=CC=C1C(=O)NCC(=O)O)N2C(=O)C=CC2=O	VXSFQMUDGMDKNP-UHFFFAOYSA-N	No	-0.1	274.059	0
119400	(r,r)-tartarate			C4H4O6-2	C(C(C(=O)[O-])O)(C(=O)[O-])O	FEWJPZIEWOKRBE-JCYAYHJZSA-L	No	-0.6	148.001	-2
10255482	FUTP	C21749		C9H14FN2O15P3	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F	AREUQFTVCMGENT-UAKXSSHOSA-N	No	-5.8	501.959	0
4269236	pentachlorophenolate			C6Cl5O-	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-]	IZUPBVBPLAPZRR-UHFFFAOYSA-M	No	5.4	264.836	-1
30137	N-n-Propylnorapomorphine			C19H21NO2	CCCN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O	BTGAJCKRXPNBFI-UHFFFAOYSA-N	No	3.2	295.157	0
169785	Isocoproporphyrin		HMDB0000697	C36H38N4O8	CCC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CC(=O)O)CCC(=O)O)C(=C3C)CCC(=O)O)C	UHKZSWAPQUEURH-UHFFFAOYSA-N	No	2.7	654.269	0
22461169	octadecasilane			Si18	[Si][Si][Si][Si][Si][Si][Si][Si][Si][Si][Si][Si][Si][Si][Si][Si][Si][Si]	GXYRPQQZUZKBLT-UHFFFAOYSA-N	No	NA	503.585	0
137216935	pyridoxal hydrazone			C8H11N3O2	CC1=NC=C(C(=C1O)C=NN)CO	ZFVPNTKHPMVRFM-QDEBKDIKSA-N	No	-0.6	181.085	0
154033	Monomagnesium di-L-glutamate			C10H14MgN2O8-2	C(CC(=O)[O-])C(C(=O)[O-])N.C(CC(=O)[O-])C(C(=O)[O-])N.[Mg+2]	MYUGVHJLXONYNC-QHTZZOMLSA-J	Yes	NA	314.06	-2
5364492	Olealdehyde			C18H34O	CCCCCCCCC=CCCCCCCCC=O	ZENZJGDPWWLORF-KTKRTIGZSA-N	No	7.2	266.261	0
5463066	9Z,12Z-Octadecadienal			C18H32O	CCCCCC=CCC=CCCCCCCCC=O	HXLZULGRVFOIDK-HZJYTTRNSA-N	No	6.5	264.245	0
189762	Poly(2'-methylthioadenylic acid)			C11H16N5O7PS	CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	XVTFTCNRRAQHEQ-KQYNXXCUSA-N	No	-2.7	393.051	0
160770	Ochratoxin A-O-methyl, methyl ester			C22H22ClNO6	CC1CC2=C(C=C(C(=C2C(=O)O1)OC)C(=O)NC(CC3=CC=CC=C3)C(=O)OC)Cl	RCTSSFFIVYPOQC-PXAZEXFGSA-N	No	4.8	431.114	0
23689119	MSG monohydrate	D02280		C5H10NNaO5	C(CC(=O)[O-])C(C(=O)O)N.O.[Na+]	GJBHGUUFMNITCI-QTNFYWBSSA-M	Yes	NA	187.046	0
20625617	928055-16-7			C5H11NO5	C(CC(=O)O)C(C(=O)O)N.O	OZDAOHVKBFBBMZ-DFWYDOINSA-N	Yes	NA	165.064	0
306124	NSC203775			C6H11NO3S	CC(=O)NC(CSC)C(=O)O	RYGLCORNOFFGTB-UHFFFAOYSA-N	No	-0.2	177.046	0
74690	Propanethioic acid			C3H6OS	CCC(=O)S	KOODSCBKXPPKHE-UHFFFAOYSA-N	No	0.8	90.014	0
21149321	Glycine, N-((methylthio)acetyl)-			C5H9NO3S	CSCC(=O)NCC(=O)O	YNGYZNROZUOLFG-UHFFFAOYSA-N	No	-0.2	163.03	0
97911	Fenociclina			C19H22O3	CCC1C2=C(CCC1(C)C(=O)O)C3=C(C=C2)C=C(C=C3)OC	HZZSXUIUESWVSS-UHFFFAOYSA-N	No	4.6	298.157	0
6453	Amolanone			C20H23NO2	CCN(CC)CCC1(C2=CC=CC=C2OC1=O)C3=CC=CC=C3	HPITVGRITATAFY-UHFFFAOYSA-N	No	4	309.173	0
164	6-Diazo-5-oxo-norleucine			C6H9N3O3	C(CC(=O)C=[N+]=[N-])C(C(=O)O)N	YCWQAMGASJSUIP-UHFFFAOYSA-N	No	-3.5	171.064	0
129699960	fructose-6-phosphate pyruvate			C9H13O13P	CC(=O)C(=O)OOP1(=O)OC2(O1)C(C(C(C(O2)(CO)O)O)O)O	OHEOSHNLEHYTOS-QYGNAWITSA-N	No	-3.7	360.009	0
71306891	Secretin human			C130H220N44O40	CC(C)CC(C(=O)NC(C(C)C)C(=O)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CNC=N2)N	OWMZNFCDEHGFEP-NFBCVYDUSA-N	No	-13.1	3038.657	0
135070	2-(2,2-Diphenylcyclopropyl)-1H-imidazole			C18H16N2	C1C(C1(C2=CC=CC=C2)C3=CC=CC=C3)C4=NC=CN4	YHOXISQVIBOZGS-UHFFFAOYSA-N	No	3.7	260.131	0
123880	BAEE			C15H22N4O3	CCOC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1	YQDHCCVUYCIGSW-LBPRGKRZSA-N	No	0.7	306.169	0
224584	1,5-Naphthyridin-4-ol			C8H6N2O	C1=CC2=C(C(=O)C=CN2)N=C1	NSPLFNGUPLZYHV-UHFFFAOYSA-N	No	0.8	146.048	0
171563	Methyl 20-dihydroprednisolonate			C22H30O6	CC12CC(C3C(C1CCC2(C(C(=O)OC)O)O)CCC4=CC(=O)C=CC34C)O	KGGJWTUYUOSWNH-LQDASQSRSA-N	No	2	390.204	0
67296	2-Nonylphenol			C15H24O	CCCCCCCCCC1=CC=CC=C1O	SNQQPOLDUKLAAF-UHFFFAOYSA-N	No	6.2	220.183	0
6891	PENICILLANIC ACID			C8H11NO3S	CC1(C(N2C(S1)CC2=O)C(=O)O)C	RBKMMJSQKNKNEV-RITPCOANSA-N	No	0.3	201.046	0
71650	Nicametate	D08269		C12H18N2O2	CCN(CC)CCOC(=O)C1=CN=CC=C1	JVWOCHRRAWHKLT-UHFFFAOYSA-N	No	1.7	222.137	0
158629	UNII-1DFM7VA843			C12H4Br6	C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Br)Br)Br)Br)Br)Br	PCEAPJVBSINMNW-UHFFFAOYSA-N	No	7.7	627.535	0
63379	CHI 15			C16H14Cl2N2O2	CC1=NC2=CC=CC=C2C(=O)N1C3=CC(=C(C=C3)OC)Cl.Cl	XGMOJELKOCZTLW-UHFFFAOYSA-N	Yes	NA	336.043	0
136257804	83480-48-2			C10H11FN4O5	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)F	RHLSRGWIGPHHJW-VCXQEIDJSA-N	No	-0.8	286.071	0
131160	Mdl 72163			C10H12FNO4	C1=CC(=C(C(=C1)O)O)CC(CF)(C(=O)O)N	GWATUASDDKONLY-SNVBAGLBSA-N	No	-2	229.075	0
4905	Prifinium			C22H28N+	CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC	ZYEPZINLLPPBMI-UHFFFAOYSA-N	No	5.1	306.222	1
20749	prifinium bromide	"C12814;D01377"		C22H28BrN	CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC.[Br-]	UCGJZJXOPSNTGZ-UHFFFAOYSA-M	Yes	NA	385.141	0
66443	Secrovin			C43H56O4	CC#CC1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C)C)O.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	KKVNENSFUWDQCF-BWHNGHDOSA-N	Yes	NA	636.418	0
6607	DIMETHISTERONE	C07628		C23H32O2	CC#CC1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C)C)O	LVHOURKCKUYIGK-RGUJTQARSA-N	No	4.4	340.24	0
559482	UNII-WC6I46P5XX			C25H30INO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C=C3)OCCN(CC)CC)I	DKWLFFXBYKTKRM-UHFFFAOYSA-N	No	6.9	519.127	0
115309	alpha-Mercapto-beta-(2-furyl)acrylic acid			C7H6O3S	C1=COC(=C1)C=C(C(=O)O)S	UTSNNYDOCFFEBQ-UHFFFAOYSA-N	No	1.3	170.004	0
6766	O-TERPHENYL			C18H14	C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3	OIAQMFOKAXHPNH-UHFFFAOYSA-N	No	6	230.11	0
6400657	Nocardicin A	C01941		C23H24N4O9	C1C(C(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=NO)C3=CC=C(C=C3)OCCC(C(=O)O)N	CTNZOGJNVIFEBA-UPSUJEDGSA-N	No	-1.1	500.154	0
174272	Solpadeine			C34H40N6O11P-3	CC(=O)NC1=CC=C(C=C1)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.[O-]P(=O)([O-])[O-]	RBJKZKWQZRADHT-FSEKMEDASA-K	Yes	NA	739.249	-3
28292	Edifenphos	C14436	HMDB0031781	C14H15O2PS2	CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2	AWZOLILCOUMRDG-UHFFFAOYSA-N	No	3.8	310.025	0
6453572	IOP-G			C17H20I3NO8	CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O	UGUPACZOZNCKIV-JUXRMKITSA-N	No	2.3	746.832	0
62649	SODIUM SULFATE DECAHYDRATE	D05877		H20Na2O14S	O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Na+].[Na+]	RSIJVJUOQBWMIM-UHFFFAOYSA-L	Yes	NA	322.037	0
129675832	lysine thioester			C6H14N2O2S	C(CCN)CC(C(=O)OS)N	OHLVSQHZQAJOOS-UHFFFAOYSA-N	No	-0.1	178.078	0
4235600	diaminostilbene			C14H14N2	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)N)N	TXVWTOBHDDIASC-UHFFFAOYSA-N	No	2.4	210.116	0
108005	Sodium dichromate dihydrate			Cr2H4Na2O9	O.O.[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[Na+].[Na+]	JYDRNIYTFCBIFC-UHFFFAOYSA-N	Yes	NA	297.846	0
12468	1,2,3,5-TETRACHLOROBENZENE			C6H2Cl4	C1=C(C=C(C(=C1Cl)Cl)Cl)Cl	QZYNWJQFTJXIRN-UHFFFAOYSA-N	No	4.7	215.888	0
2329	Chymex	D01346		C23H20N2O5	C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O	SPPTWHFVYKCNNK-UHFFFAOYSA-N	No	3.3	404.137	0
18665256	DHT-sulfate		HMDB0006278	C19H30O5S	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OS(=O)(=O)O)C	KYVPWJSGFKNNLD-ABEVXSGRSA-N	No	3.3	370.181	0
173117	1H-Imidazole-1-heptanoic acid			C10H16N2O2	C1=CN(C=N1)CCCCCCC(=O)O	KZUXSHYAXPMDNJ-UHFFFAOYSA-N	No	1.1	196.121	0
129762325	imidazole maleate			C7H4N2O4	C1=CC(=O)ON2C=CN=C2OC1=O	YIOLHRZQUDQPTQ-UPHRSURJSA-N	No	0.3	180.017	0
15916663	Z-Gly-Pro-Leu-Gly			C23H32N4O7	CC(C)CC(C(=O)NCC(=O)O)NC(=O)C1CCCN1C(=O)CNC(=O)OCC2=CC=CC=C2	BHYBKKFGHQVXFO-ROUUACIJSA-N	No	1.5	476.227	0
161154	Norketobemidone			C14H19NO2	CCC(=O)C1(CCNCC1)C2=CC(=CC=C2)O	BJTDPLRIKDSWIS-UHFFFAOYSA-N	No	0.6	233.142	0
129278	3,5-Dichlorothioanisole			C7H6Cl2S	CSC1=CC(=CC(=C1)Cl)Cl	PSSCMQMQOXVMFG-UHFFFAOYSA-N	No	3.7	191.957	0
50138	Trioxifene mesylate	D06245		C31H35NO6S	COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3CC2)C(=O)C4=CC=C(C=C4)OCCN5CCCC5.CS(=O)(=O)O	RAHJASYQAFJPFD-UHFFFAOYSA-N	Yes	NA	549.219	0
13539869	2-ethyl-3-oxohexanoic acid			C8H14O3	CCCC(=O)C(CC)C(=O)O	DKHKWOWKZHBBGV-UHFFFAOYSA-N	No	1.4	158.094	0
23665730	SODIUM OLEATE	C18601		C18H33NaO2	CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+]	BCKXLBQYZLBQEK-KVVVOXFISA-M	Yes	NA	304.238	0
73341	amprolium	D02928		C14H19ClN4	CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C.[Cl-]	LCTXBFGHZLGBNU-UHFFFAOYSA-M	Yes	NA	278.13	0
9011	MERPHOS			C12H27PS3	CCCCSP(SCCCC)SCCCC	KLAPGAOQRZTCBI-UHFFFAOYSA-N	No	5	298.101	0
68757	Tameticillin			C23H33N3O6S	CCN(CC)CCOC(=O)C1C(SC2N1C(=O)C2NC(=O)C3=C(C=CC=C3OC)OC)(C)C	HBOSVRMWGCNXAB-LVCYWYKZSA-N	No	2.3	479.209	0
76317	02/11/2978			C14H21N3O3	CC(C)NC(=NC(C)C)OCC1=CC=C(C=C1)[N+](=O)[O-]	FYDMCLCYYCIDMZ-UHFFFAOYSA-N	No	2.9	279.158	0
5365233	Dothiepin sulfoxide			C19H21NOS	CN(C)CCC=C1C2=CC=CC=C2CS(=O)C3=CC=CC=C31	NBNPVRZHUPMVQS-GZTJUZNOSA-N	No	2.9	311.134	0
11914	611-71-2	C01983	HMDB0062635	C8H8O3	C1=CC=C(C=C1)C(C(=O)O)O	IWYDHOAUDWTVEP-SSDOTTSWSA-N	No	0.6	152.047	0
63032	7640-51-9			C17H20N2OS	CC(CN1C2=CC=CC=C2S(=O)C3=CC=CC=C31)N(C)C	OWTCLFIFAFHQIX-UHFFFAOYSA-N	No	3.5	300.13	0
129701855	ethyl isoluminol			C10H11N3O2	CCN1C(=O)C2=C(C=C(C=C2)N)C(=O)N1	VXRIOGZHYIIXMU-UHFFFAOYSA-N	No	0.3	205.085	0
3085129	Gleptoferron			C13H25FeO15-	C(C1C(C(C(C(O1)OCC(C(C(C(C(C(=O)O)O)O)O)O)O)O)O)O)O.O[O-].[Fe]	NFJRQODDTXZEBV-MXIFXDQUSA-M	Yes	NA	477.054	-1
20057337	Ganglioside GM2 (d18:1/22:0)		HMDB0004941	C71H129N3O26	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	RYNUUTYLKCXBJV-MHEHBWOHSA-N	No	7.8	1439.886	0
53481230	Ganglioside GQ1c (d18:1/22:0)		HMDB0011954	C111H191N5O55	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)OC6(CC(C(C(O6)C(C(CO)OC7(CC(C(C(O7)C(C(CO)OC8(CC(C(C(O8)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	DHVDGKFMTMROIY-XZDNISQZSA-N	No	-0.7	2475.234	0
12444571	ganoderic acid S			C30H44O3	CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C	AQUHIKXTCOSRFY-YAMUFALGSA-N	No	7	452.329	0
5281365	Geranylgeraniol	C09094		C20H34O	CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C	OJISWRZIEWCUBN-QIRCYJPOSA-N	No	6.6	290.261	0
5317633	Ginsenoyne B		HMDB0039134	C17H23ClO2	C=CCCCCCC(C(CC#CC#CC(C=C)O)O)Cl	MORPELUWUARUFU-UHFFFAOYSA-N	No	4.2	294.139	0
10793651	GLACIN B			C35H64O7	CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O	DRFBUADSYRWIKE-ZDTLKTIVSA-N	No	8.8	596.465	0
70699224	GlcCer(d14:1/22:0)			C42H81NO8	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCC)O	DDMRYWCSBZPTJO-WKNYTNFBSA-N	No	12.4	727.596	0
70699236	GlcCer(d14:2(4E,6E)/20:0)			C40H75NO8	CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CC=CCCCCCCC)O	OUNKXINEFCMJJI-VMSUNUIVSA-N	No	10.8	697.549	0
70699253	GlcCer(d14:2(4E,6E)/22:0(2OH))			C42H79NO9	CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CC=CCCCCCCC)O)O	KQVXAYXCWQQFAK-RMGBSTHUSA-N	No	11.2	741.575	0
70699227	GlcCer(d15:1/18:0)			C39H75NO8	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCC)O	ZSJLFUFUZNAECX-VOHGCIOOSA-N	No	10.7	685.549	0
11958364	C18 GlcCer		HMDB0004972	C42H81NO8	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O	YMYQEDCYNANIPI-DYJXBSQNSA-N	No	12.4	727.596	0
20057356	C20 GlcCer		HMDB0004973	C44H85NO8	CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O	DFELABABMXOKTD-IYFIADHGSA-N	No	13.4	755.628	0
8763	TRIPROPIONIN		HMDB0032857	C12H20O6	CCC(=O)OCC(COC(=O)CC)OC(=O)CC	YZWRNSARCRTXDS-UHFFFAOYSA-N	No	1.7	260.126	0
44260020	Gossypetin 8-glucuronide-3-sulfate			C21H18O17S	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OS(=O)(=O)O)O)O	HUZYIABAGFALTN-LFPOBHQBSA-N	No	-0.3	574.026	0
135398637	GUANOSINE-5',3'-TETRAPHOSPHATE	C01228	HMDB0059638	C10H17N5O17P4	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N	BUFLLCUFNHESEH-UUOKFMHZSA-N	No	-6.8	602.957	0
98033	Hedamycin	C15759		C41H50N2O11	CC1C(C(CC(O1)C2=CC(=C(C3=C2C(=O)C4=CC(=C5C(=O)C=C(OC5=C4C3=O)C6(C(O6)C7C(O7)C)C)C)O)C8CC(C(C(O8)C)O)(C)N(C)C)N(C)C)O	RZOFHOWMWMTHDX-UHFFFAOYSA-N	No	2.6	746.341	0
6442821	Hemibrevetoxin B	C20016		C28H42O7	CC12CCC3C(CCC(C(O3)CCC=CC=C)(C)O)OC1CC4C(O2)C(CC(O4)CC(=C)C=O)O	HINDCSLBLBWIIV-HWFPZXRZSA-N	No	3	490.293	0
68345	1-Hentriacontanol	C08378		C31H64O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	ROOBHHSRWJOKSH-UHFFFAOYSA-N	No	15.4	452.496	0
42263	2-Heptadecanol			C17H36O	CCCCCCCCCCCCCCCC(C)O	ZNYQHFLBAPNPRC-UHFFFAOYSA-N	No	7.8	256.277	0
16144491	Heterophylliin F			C68H50O44	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C85)O)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O	MCGBUJRCIHNSPF-OAYCMOTGSA-N	No	1.3	1570.167	0
8370	HEXACHLOROBENZENE	C11042	HMDB0032566	C6Cl6	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	CKAPSXZOOQJIBF-UHFFFAOYSA-N	No	5.7	283.81	0
53477828	Hexacosanoyl carnitine		HMDB0006347	C33H65NO4	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	KOCKWDDTAHPJSX-UHFFFAOYSA-N	No	13.1	539.491	0
13908812	hexacosyl hexadecanoate			C42H84O2	CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	BAIZLGVGMIENLK-UHFFFAOYSA-N	No	20.6	620.647	0
449118	Hexanoyl-CoA	C05270	HMDB0002845	C27H46N7O17P3S	CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	OEXFMSFODMQEPE-HDRQGHTBSA-N	No	-3.7	865.188	0
52921753	Hydroxyphthioceranic acid (C34)			C34H68O3	CCCCCCCCCCCCCCCC(C(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)O)O	BPXYHUGHFGVBEX-KJIGDZGKSA-N	No	13.7	524.517	0
16019958	imidazoleacetic acid ribotide		HMDB0006032	C10H15N2O9P	C1=C(N=CN1C2C(C(C(O2)COP(=O)(O)O)O)O)CC(=O)O	RDQUQBHPMYFYMX-XIWVQZPPSA-N	No	-3.7	338.052	0
124202109	Indole-3-carboxilic acid-O-sulphate		HMDB0060002	C9H7NO5S	C1=CC=C2C(=C1)C(=CN2)C(=O)OS(=O)(=O)O	BXPGPYRRSKPDOZ-UHFFFAOYSA-N	No	1.6	241.004	0
108010	Indospicine	C08288		C7H15N3O2	C(CCC(=N)N)CC(C(=O)O)N	SILQDLDAWPQMEL-YFKPBYRVSA-N	No	-3.2	173.116	0
65492	iopamidol	D01797		C17H22I3N3O8	CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O	XQZXYNRDCRIARQ-LURJTMIESA-N	No	-2.4	776.854	0
56016	IOPENTOL	D04582	HMDB0041909	C20H28I3N3O9	CC(=O)N(CC(COC)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I	IUNJANQVIJDFTQ-UHFFFAOYSA-N	No	-2.5	834.896	0
194485	Isoeruboside B		HMDB0029769	C51H84O24	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1	ZQEKBPUAGJKEQO-UHFFFAOYSA-N	No	-1.8	1080.535	0
6436220	Kahalalide F			C75H124N14O16	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C	RCGXNDQKCXNWLO-YUWVIAPDSA-N	No	7.4	1476.932	0
171541	Kentsin		HMDB0005776	C21H40N8O6	CC(C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O)N)O	OTAMFXXAGYBAQL-YXMSTPNBSA-N	No	-6.9	500.307	0
101093581	Labadoside		HMDB0036397	C38H42O16	CC1=C(C2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)O)O)C(=C1C(=O)C)O)C4=C(C(=C(C5=C4C=CC=C5OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)C)C	IPWCRHGLKMYWOK-MRAPYLISSA-N	No	2.2	754.247	0
101681947	Lablabsaponin I			C54H82O22	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(=O)C(=C(O9)C)O)(C)C)C=O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	HTYROAGMQCIQGD-ANJQNTHHSA-N	No	1.7	1082.53	0
52931264	LacCer(d18:0/16:0)			C46H89NO13	CCCCCCCCCCCCCCCC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O	CBEYGTIUKNFYAE-FHUYTGBCSA-N	No	9.6	863.633	0
52931260	LacCer(d18:1/12:0)			C42H79NO13	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCC)O	KNWHKVBHCLQVFX-XDVBGNTGSA-N	No	7	805.555	0
52931262	LacCer(d18:1/14:0)			C44H83NO13	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O	JUDDTKPKWSMGFS-AMUXPZMCSA-N	No	8	833.586	0
53297397	Landomycin D	C18684		C31H34O12	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3=C4C(=C(C=C3)O)C(=O)C5=C(C4=O)C(CC6=CC(=CC(=C65)O)C)O)C)O)O	OUHUAIDDBQQIFA-MXODATPMSA-N	No	1.7	598.205	0
14219463	Lansiol		HMDB0029587	C33H56O	CC(CC(C)C(C)(C)C(=C)C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)O)C)C)C	CGINCLVPUDBIKV-UHFFFAOYSA-N	No	10.6	468.433	0
53481570	Leukotriene C5		HMDB0012993	C30H45N3O9S	CCC=CCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	OSBTVMNXIHRFGN-KERZFGRDSA-N	No	0	623.288	0
3910	Leupeptin			C20H38N6O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	GDBQQVLCIARPGH-UHFFFAOYSA-N	No	0.4	426.295	0
14455161	Lignoceroyl-EA			C26H53NO2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCO	HJPVEPFLQVCCLM-UHFFFAOYSA-N	No	10.5	411.408	0
131751851	Lucidenic acid J		HMDB0035700	C27H38O8	CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)CO)O)C)O)C)C	HAVMVUFJSIMVDG-UHFFFAOYSA-N	No	1.6	490.257	0
5462443	Lycodine	C09876		C16H22N2	CC1CC2CC3=C(C=CC=N3)C4(C1)C2CCCN4	JJPMUZRSJKMFRK-OQMKEHIESA-N	No	2.6	242.178	0
131769787	Maltotetradecaose		HMDB0059950	C84H142O71	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)O)CO)CO)CO)CO)CO)CO)CO)CO)CO)CO)CO)CO)CO)O)O)O)O	DTJWNPZVHSBUHS-OZUHXRPFSA-N	No	-30.5	2286.75	0
44257035	Malvidin 3-glucoside-4-vinylphenol			C31H29O13+	COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC(=C3)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O	IIRCLVLDFBBWNG-FWXOTTMISA-O	No	0.4	609.161	1
11966166	Mesaconyl-CoA	C06028	HMDB0060124	C26H40N7O19P3S	CC(=CC(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	LVBVWNJPMXCQJE-CBBDEUQJSA-N	No	-5.5	879.131	0
439700	Methylitaconate	C02295		C6H8O4	CC(C(=C)C(=O)O)C(=O)O	IZFHMLDRUVYBGK-UHFFFAOYSA-N	No	0.4	144.042	0
35734	metrizamide			C18H22I3N3O8	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I	BAQCROVBDNBEEB-OPRFMTNSSA-N	No	-0.4	788.854	0
9883914	1-Monopalmitolein			C19H36O4	CCCCCCC=CCCCCCCCC(=O)OCC(CO)O	KVYUBFKSKZWZSV-FPLPWBNLSA-N	No	5.4	328.261	0
107036	1-heptadecanoyl-rac-glycerol			C20H40O4	CCCCCCCCCCCCCCCCC(=O)OCC(CO)O	SVUQHVRAGMNPLW-UHFFFAOYSA-N	No	6.9	344.293	0
44259453	Montbretin B			C53H64O32	CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)COC(=O)C=CC8=CC=C(C=C8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O	SMRICWFNTKFLCP-IUSPVSIQSA-N	No	-3.8	1212.338	0
5281593	Mucronine B	C10010		C28H36N4O4	CCC(C)C1C(=O)NC(C(=O)NC=CC2=CC(=C(C=C2)OC)CC(C(=O)N1)NC)CC3=CC=CC=C3	HBLUGHSSFJXCOA-DEYBTNLMSA-N	No	3.6	492.274	0
13783498	N(6)-(Octanoyl)lysine		HMDB0011684	C14H28N2O3	CCCCCCCC(=O)NCCCCC(C(=O)O)N	DUZODDYGMSCYMJ-UHFFFAOYSA-N	No	0	272.21	0
11954186	N-Acetyl-D-fucosamine	C15480		C8H15NO5	CC1C(C(C(C(O1)O)NC(=O)C)O)O	XOCCAGJZGBCJME-IANFNVNHSA-N	No	-2.1	205.095	0
5497186	Naltrindole	C18128		C26H26N2O3	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6	WIYUZYBFCWCCQJ-IFKAHUTRSA-N	No	3.3	414.194	0
198555	N-Demethyltramadol			C15H23NO2	CNCC1CCCCC1(C2=CC(=CC=C2)OC)O	VUMQHLSPUAFKKK-UHFFFAOYSA-N	No	2.7	249.173	0
4478779	Ne,Ne dimethyllysine		HMDB0013287	C8H18N2O2	CN(C)CCCCC(C(=O)O)N	XXEWFEBMSGLYBY-UHFFFAOYSA-N	No	-2.1	174.137	0
131769848	Neocasomorphin (1-5)		HMDB0060144	C29H41N5O9	CC(C)C(C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N	WRNQQFNBEUKAAX-MOGNJTFLSA-N	No	-1.7	603.29	0
10042	NEURINE			C5H13NO	C[N+](C)(C)C=C.[OH-]	NIPLIJLVGZCKMP-UHFFFAOYSA-M	Yes	NA	103.1	0
247220	1-Hexadecanoylpyrrolidine		HMDB0032740	C20H39NO	CCCCCCCCCCCCCCCC(=O)N1CCCC1	ULDNZNZTSYZQKK-UHFFFAOYSA-N	No	7.5	309.303	0
11348810	N-HEXADECANOYL-VALINE			C21H41NO3	CCCCCCCCCCCCCCCC(=O)NC(C(C)C)C(=O)O	OGLNTVZUARMGNY-FQEVSTJZSA-N	No	7.8	355.309	0
9507	Nicarbazin	C18389		C19H18N6O6	CC1=CC(=NC(=O)N1)C.C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	UKHWDRMMMYWSFL-UHFFFAOYSA-N	Yes	NA	426.129	0
5921	N-NITROSODIETHYLAMINE	C14422		C4H10N2O	CCN(CC)N=O	WBNQDOYYEUMPFS-UHFFFAOYSA-N	No	0.5	102.079	0
85043960	Notoginsenoside I		HMDB0031371	C54H92O22	CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C	LGUXGTQKNVOCIU-UHFFFAOYSA-N	No	1.6	1092.608	0
68865575	N-pentadecanoyl-L-Homoserine lactone			C19H35NO3	CCCCCCCCCCCCCCC(=O)NC1CCOC1=O	UPSONEVYPXSPEI-KRWDZBQOSA-N	No	6.4	325.262	0
442839	O-Acetylcypholophine	C10564		C20H28N2O4	CC1=C(N=C(N1)CCCCOC(=O)C)CCC2=CC(=C(C=C2)OC)OC	KKAYZKDSAIGIJC-UHFFFAOYSA-N	No	3.6	360.205	0
11953821	O-decanoyl-R-carnitine	C03299	HMDB0062631	C17H33NO4	CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	LZOSYCMHQXPBFU-OAHLLOKOSA-N	No	4.5	315.241	0
5281902	Oligomycin D	"C11314;D05778"		C44H72O11	CCC1CCC2C(C(CC3(O2)CCC(C(O3)CC(C)O)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	LVWVMRBMGDJZLM-WXPRFNGZSA-N	No	6.6	776.507	0
3082051	Ornithokinin		HMDB0038224	C48H77N15O11	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N	ASWVOLDXJJGVLP-JZFIHROJSA-N	No	-4.6	1039.593	0
11966123	oxalyl-CoA	C00313		C23H36N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(=O)O)O	QVXMZFTWJVBUHP-IBOSZNHHSA-N	No	-5.7	839.1	0
4621	Oxethazaine	"C12552;D01152"		C28H41N3O3	CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2	FTLDJPRFCGDUFH-UHFFFAOYSA-N	No	3.8	467.315	0
52929532	1-dodecanoyl-2-hexadecanoyl-glycero-3-phosphate			C31H61O8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O	NBPKRIQYNFLUFX-GDLZYMKVSA-N	No	10.8	592.41	0
52929764	1-heneicosanoyl-glycero-3-phosphate		HMDB0062317	C24H49O7P	CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	SPXKINNONQHLLM-HSZRJFAPSA-N	No	7.8	480.322	0
52929290	PA(21:0/22:0)		HMDB0115235	C46H91O8P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O	KRGWSOUULNOMCY-USYZEHPZSA-N	No	18.9	802.645	0
52929565	PA(O-16:0/12:0)			C31H63O7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC	XKILFGZWURXBMZ-SSEXGKCCSA-N	No	11.2	578.431	0
52929635	PA(O-20:0/16:0)			C39H79O7P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC	SKKHGNWTJNFNNC-KXQOOQHDSA-N	No	15.5	690.556	0
52929629	PA(O-20:0/21:0)			C44H89O7P	CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O	UZAGFNXIOZVIBB-VZUYHUTRSA-N	No	18.2	760.635	0
52929770	1-(1Z-eicosenyl)-glycero-3-phosphate			C23H47O6P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)O)O	SPWZKHQASBLBQR-LJSVLAKTSA-N	No	7.8	450.311	0
4670	PACOCF3			C17H31F3O	CCCCCCCCCCCCCCCC(=O)C(F)(F)F	MAHYXYTYTLCTQD-UHFFFAOYSA-N	No	8.5	308.233	0
442867	Palustrine	C10608		C17H31N3O2	CCC(C1CC=CC2N1CCCNCCCCNC(=O)C2)O	YBZUGUWOQLUNKD-PMPSAXMXSA-N	No	1	309.242	0
15938	Paraquat dichloride	C00225		C12H14Cl2N2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-].[Cl-]	FIKAKWIAUPDISJ-UHFFFAOYSA-L	Yes	NA	256.053	0
44259849	Patuletin 3-(6''-p-coumaroylglucoside)			C31H28O15	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)O	KJWWXDAOVGVYQG-LSONMBKGSA-N	No	2.1	640.143	0
24778664	Phosphatidylcholine(33:2)		HMDB0007940	C41H78NO8P	CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	DGBYUHHIADYUMU-UESLNCBNSA-N	No	12.4	743.547	0
24778716	PC(16:0/20:3(8E,11E,14E))			C44H82NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC	SRIGHEHXEGELQJ-GDRFEWIRSA-N	No	13.3	783.578	0
46907874	PoxnoPC			C33H64NO9P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O	PPTNNIINSOQWCE-WJOKGBTCSA-N	No	7.8	649.432	0
24778900	PC(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))		HMDB0008089	C48H84NO8P	CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC	FYVNIFOYDIIODX-KNKJIUSSSA-N	No	13.2	833.593	0
5288075	L-Dilinoleoyllecithin		HMDB0008138	C44H80NO8P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	FVXDQWZBHIXIEJ-LNDKUQBDSA-N	No	12.4	781.562	0
52922715	PC(18:2(9Z,12Z)/15:0)		HMDB0008132	C41H78NO8P	CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	SBNDHGBVMZMSNL-UESLNCBNSA-N	No	12.4	743.547	0
53478949	PC(20:3(5Z,8Z,11Z)/16:0)		HMDB0008364	C44H82NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	LLSOYDYFSWVKOU-ZOVMTBBQSA-N	No	13.3	783.578	0
53478979	GPCho(20:3n9/20:4n3)		HMDB0008379	C48H82NO8P	CCCCCCCCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC	QZGIFKGCCLTZCO-UKODGXAMSA-N	No	12.5	831.578	0
53478989	GPCho(20:3n9/22:4n6)		HMDB0008384	C50H86NO8P	CCCCCCCCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	CJLBZIJBGKOITN-ZKANAVBMSA-N	No	13.6	859.609	0
52923255	PC(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))		HMDB0008410	C48H82NO8P	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	QVHMQRRJSLXEPV-IKGSXGQDSA-N	No	12.5	831.578	0
53479063	PC(20:4(8Z,11Z,14Z,17Z)/16:0)		HMDB0008462	C44H80NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	JWAPTBDWCHGPTG-HCYAGMRRSA-N	No	12.6	781.562	0
24779080	PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z))		HMDB0008499	C46H80NO8P	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	JZKMYCPNBSRARO-YMBRLFDISA-N	No	12.1	805.562	0
53479249	PC(22:2(13Z,16Z)/P-18:1(9Z))		HMDB0008622	C48H90NO7P	CCCCCCCCC=CCCCCCCC=COC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	ZDVKWGVDIXWINA-CLDXNVIQSA-N	No	15.8	823.645	0
53479403	PC(22:5(7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z))		HMDB0008720	C48H84NO7P	CCCCCCC=CCCCCCCCCC=COC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	IBGYESWSWHJPKI-RXABMMRCSA-N	No	13.7	817.599	0
24779332	PC(O-18:0/20:4(5E,8E,11E,14E))			C46H86NO7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	GBNPCIWXLWZJGA-RIBNYSSJSA-N	No	14.1	795.614	0
52923838	PC(O-20:0/18:4(6Z,9Z,12Z,15Z))			C46H86NO7P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC	LOQZYNPIYWRRIP-CJJPFGIKSA-N	No	14.1	795.614	0
4736	Fortalgesic			C19H27NO	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O	VOKSWYLNZZRQPF-UHFFFAOYSA-N	No	3.3	285.209	0
11954259	UNII-B3CRJ1EWJU	D02612		C23H35Cl2N3O4S2	CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C.O.O.Cl.Cl	MEUAAEMCZUPORO-LRSHZYOCSA-N	Yes	NA	551.145	0
193351	2-Nitroprobenecid			C13H18N2O6S	CCCN(CCC)S(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]	QVUYRWCZUQUOMI-UHFFFAOYSA-N	No	2.4	330.089	0
192436	A 113			C62H118NO14P	CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(C=O)C(C(C(CO)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	BAVUZJNXMVFZBJ-QOANJGGGSA-N	No	19.5	1131.829	0
16051953	Erythromycin glucoheptonate	D02524		C44H81NO21	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(C(C(C(C(C(C(=O)O)O)O)O)O)O)O	ZXBDZLHAHGPXIG-VTXLJDRKSA-N	Yes	NA	959.53	0
439276	L-Glycerol 1-phosphate	C00623		C3H9O6P	C(C(COP(=O)(O)O)O)O	AWUCVROLDVIAJX-VKHMYHEASA-N	No	-2.9	172.014	0
3085077	54970-72-8			C6H3Cl2NaO4S	C1=C(C=C(C(=C1Cl)O)S(=O)(=O)[O-])Cl.[Na+]	NMWCVZCSJHJYFW-UHFFFAOYSA-M	Yes	NA	263.903	0
6454	Cyclopentobarbital			C12H14N2O3	C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=C2	XOVJAYNMQDTIJD-UHFFFAOYSA-N	No	1.3	234.1	0
8416	N-Phenyldiethanolamine			C10H15NO2	C1=CC=C(C=C1)N(CCO)CCO	OJPDDQSCZGTACX-UHFFFAOYSA-N	No	0.4	181.11	0
3033897	Tamoxifen-ol			C24H24O2	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCO)C3=CC=CC=C3	TWASUFZMILCYJY-VHXPQNKSSA-N	No	6.4	344.178	0
631051	21-Desacetyl Deflazacort			C23H29NO5	CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)CO	KENSGCYKTRNIST-UHFFFAOYSA-N	No	1.4	399.205	0
78576	07/06/4859			C11H15N3	CC1=C(C(=CC=C1)C)NC2=NCCN2	IVCKBWZBJVLCDH-UHFFFAOYSA-N	No	1.4	189.127	0
78475	1,3-Dioxan-5-ol			C4H8O3	C1C(COCO1)O	VCKSNYNNVSOWEE-UHFFFAOYSA-N	No	-0.8	104.047	0
21618	(1,3-Dioxolan-4-yl)methanol			C4H8O3	C1C(OCO1)CO	BOHGAOWOIJMTPZ-UHFFFAOYSA-N	No	-0.8	104.047	0
5461069	cis-vaccenate			C18H33O2-	CCCCCCC=CCCCCCCCCCC(=O)[O-]	UWHZIFQPPBDJPM-FPLPWBNLSA-M	No	7.9	281.248	-1
134228	DN-isobutylamide			C20H32N6O5	CC(C)CNC(=O)CCC(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)N)O	XVTARERDLIZSBS-KSCSMHSMSA-N	No	-1.6	436.243	0
196249	DN-Cooh			C16H23N5O6	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)O)O)C(=O)N	QTSAHVCUJWDFEQ-NDQFZYFBSA-N	No	-2.7	381.165	0
6439719	TA 078			C22H25NO7	COC1=C(C=C(C=C1)CCNCC(=CC(=O)O)C(=O)OCC2=CC=CC=C2O)OC	IGSWJKUKCNMFDT-SFQUDFHCSA-N	No	0	415.163	0
5460161	L-lactate			C3H5O3-	CC(C(=O)[O-])O	JVTAAEKCZFNVCJ-REOHCLBHSA-M	No	0.2	89.024	-1
23673598	Alka-seltzer			C16H17NaO14	CC(=O)OC1=CC=CC=C1C(=O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(=O)(O)[O-].[Na+]	PERKCQYZRBLRLO-UHFFFAOYSA-M	Yes	NA	456.052	0
6899	2,6-DICHLOROPHENOL	C07096		C6H4Cl2O	C1=CC(=C(C(=C1)Cl)O)Cl	HOLHYSJJBXSLMV-UHFFFAOYSA-N	No	2.7	161.964	0
6436149	Furazlocillin			C25H26N6O8S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)N4CCN(C4=O)N=CC5=CC=CO5)C(=O)O)C	YSUBQYRZZFVMTL-HZNLPWGDSA-N	No	0.9	570.153	0
94204	24-Methylenecycloartanol	C08830		C31H52O	CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	BDHQMRXFDYJGII-UEBIAWITSA-N	No	10.3	440.402	0
135436541	Ketotrexate			C21H27N7O6	CN1C(CNC2=C1C(=O)NC(=N2)N)CCNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	KCPBTDJBDDCNQE-KZUDCZAMSA-N	No	-0.1	473.202	0
17103	AMO 1618			C19H31ClN2O2	CC1=C(C=C(C(=C1)OC(=O)N2CCCCC2)C(C)C)[N+](C)(C)C.[Cl-]	OEIMUIRJKDWCPO-UHFFFAOYSA-M	Yes	NA	354.207	0
558756	p-Nitrophenyl-N-acetyl-beta-D-glucosaminide			C14H18N2O8	CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O	OMRLTNCLYHKQCK-UHFFFAOYSA-N	No	-0.4	342.106	0
17154	4-AMINO-2-CHLOROBENZOIC ACID			C7H6ClNO2	C1=CC(=C(C=C1N)Cl)C(=O)O	MBDUKNCPOPMRJQ-UHFFFAOYSA-N	No	1.5	171.009	0
108120	2,3,7-tribromooxanthrene			C12H5Br3O2	C1=CC2=C(C=C1Br)OC3=CC(=C(C=C3O2)Br)Br	BYNRLLTUMJGOGR-UHFFFAOYSA-N	No	5.1	419.782	0
29575	1,2,3,7,8,9-HEXACHLORODIBENZO-P-DIOXIN	C18102		C12H2Cl6O2	C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl	LGIRBUBHIWTVCK-UHFFFAOYSA-N	No	7.4	389.816	0
38255	1,2,4,6,7,9-HEXACHLORODIBENZO-P-DIOXIN			C12H2Cl6O2	C1=C(C2=C(C(=C1Cl)Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl	BSJDQMWAWFTDGD-UHFFFAOYSA-N	No	6.8	389.816	0
36474	1,3,6,8-TETRACHLORODIBENZO-P-DIOXIN	C11059		C12H4Cl4O2	C1=C(C=C2C(=C1Cl)OC3=CC(=CC(=C3O2)Cl)Cl)Cl	OTQFXRBLGNEOGH-UHFFFAOYSA-N	No	6.3	321.894	0
21417787	SCHEMBL1019205			C24H12Cl4N2O5	C1=CC(=C(C=C1[N+](=O)[O-])C2=C(C=C(C=C2)Cl)Cl)OC3=C(C=C(C=C3)[N+](=O)[O-])C4=C(C=C(C=C4)Cl)Cl	ROUFUQPIBFZUGG-UHFFFAOYSA-N	No	8.9	549.947	0
441308	Metoproferm	D00601		C34H56N2O12	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.C(C(C(=O)O)O)(C(=O)O)O	YGULWPYYGQCFMP-CEAXSRTFSA-N	Yes	NA	684.383	0
8777	TRIETHANOLAMINE LAURYL SULFATE			C18H41NO7S	CCCCCCCCCCCCOS(=O)(=O)O.C(CO)N(CCO)CCO	JZKFHQMONDVVNF-UHFFFAOYSA-N	Yes	NA	415.26	0
6438701	24,24-Difluoro-1alpha,25-dihydroxyvitamin D3			C27H42F2O3	CC(CCC(C(C)(C)O)(F)F)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	PQKFUDVFSOEHDQ-KBBGFLFPSA-N	No	5.2	452.31	0
135456181	Chlorophosphonazo III			C22H16Cl2N4O14P2S2	C1=CC(=C(C=C1Cl)P(=O)(O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C(C=C4)Cl)P(=O)(O)O)O)O	LMBABJNSZGKTBA-UHFFFAOYSA-N	No	1.4	755.896	0
13991	MORDANT BLUE 13			C16H9ClN2Na2O9S2	C1=CC(=C(C=C1Cl)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)O.[Na+].[Na+]	LNXMADNIUWFTPP-UHFFFAOYSA-L	Yes	NA	517.923	0
5125	Tribufos			C12H27OPS3	CCCCSP(=O)(SCCCC)SCCCC	ZOKXUAHZSKEQSS-UHFFFAOYSA-N	No	3.2	314.096	0
6439703	CHEMBL428006			C14H23NO3	CCCCCC=C(C(=O)O)NC(=O)C1CC1(C)C	WIESNNVNXBYTFK-FLIBITNWSA-N	No	3.3	253.168	0
7105	2,5-Diphenyloxazole			C15H11NO	C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3	CNRNYORZJGVOSY-UHFFFAOYSA-N	No	4.7	221.084	0
5315659	Cannabigerol	C20219		C21H32O2	CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O	QXACEHWTBCFNSA-SFQUDFHCSA-N	No	7.4	316.24	0
25892	13345-25-0	C14852	HMDB0060438	C20H14O2	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2	YDXRLMMGARHIIC-UHFFFAOYSA-N	No	3.9	286.099	0
68215	N-Phenylphthalimide			C14H9NO2	C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2=O	MFUPLJQNEXUUDW-UHFFFAOYSA-N	No	2.4	223.063	0
83242	4-Phenylbutylamine			C10H15N	C1=CC=C(C=C1)CCCCN	AGNFWIZBEATIAK-UHFFFAOYSA-N	No	2.4	149.12	0
64738	Magnesium salicylate	C07995	HMDB0015469	C14H10MgO6	C1=CC=C(C(=C1)C(=O)[O-])O.C1=CC=C(C(=C1)C(=O)[O-])O.[Mg+2]	MQHWFIOJQSCFNM-UHFFFAOYSA-L	Yes	NA	298.033	0
170776	Glycyl-prolyl-arginine			C13H24N6O4	C1CC(N(C1)C(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)O	JYPCXBJRLBHWME-IUCAKERBSA-N	No	-5.8	328.186	0
133872	Glycyl-histidyl-arginine			C14H24N8O4	C1=C(NC=N1)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CN	TVDHVLGFJSHPAX-UWVGGRQHSA-N	No	-5.3	368.192	0
125816	69975-69-5			C17H19NO3S	CC(=O)NC(CCSC)C(=O)OC1=CC=CC2=CC=CC=C21	FGHRSVXVKOEYHM-HNNXBMFYSA-N	No	3.2	317.109	0
5324580	82231-51-4			C5H6N2O2	CC1=C(NN=C1)C(=O)O	FNHVVMJBCILJGA-UHFFFAOYSA-N	No	0.4	126.043	0
581758	5-(1-Hydroxyethyl)-4-methylthiazole			C6H9NOS	CC1=C(SC=N1)C(C)O	NKLZSLYZLRJWOY-UHFFFAOYSA-N	No	0.9	143.04	0
65066	Ethyl acetimidate			C4H9NO	CCOC(=N)C	JMIAPORGEDIDLT-UHFFFAOYSA-N	No	0.6	87.068	0
129723093	1-hydroxybenzyloxyamine			C7H11NO2	C1C=CC=CC1(CON)O	IIRSHGTVEUSZPJ-UHFFFAOYSA-N	No	0.5	141.079	0
129705350	acetyl methoxytryptophol			C14H16N2O5	CC(=O)C1=C2C(=CC=C1)N(C(=C2CC(C(=O)O)N)OC)O	ZOLPFWBQYPYLLI-UHFFFAOYSA-N	No	-1.3	292.106	0
56610121	hexanoyl methoxytryptamine			C17H24N2O2	CCCCCC(=O)N(CCC1=CNC2=CC=CC=C21)OC	XGMCTSXUWRGDMB-UHFFFAOYSA-N	No	3.9	288.184	0
124448	3-Deoxy-3-iodo-D-glucose			C6H11IO5	C(C(C(C(C(C=O)O)I)O)O)O	BFGQUCURJSWPCF-SLPGGIOYSA-N	No	-1.8	289.965	0
11159354	2825-82-3			C10H16	C1CC2C3CCC(C3)C2C1	LPSXSORODABQKT-FIRGSJFUSA-N	No	3.8	136.125	0
443944	metrizamide	D01311	HMDB0015518	C18H22I3N3O8	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I	BAQCROVBDNBEEB-UBYUBLNFSA-N	No	-0.4	788.854	0
5354486	1-(2-Ethylcrotonoyl)urea			C7H12N2O2	CCC(=CC)C(=O)NC(=O)N	QCUPYFTWJOZAOB-HWKANZROSA-N	No	0.9	156.09	0
23620195	UNII-5791GC9HSW	D08084		C19H28I3N3O10	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I.CNCC(C(C(C(CO)O)O)O)O	IFTFXKNYTWAOGK-WZTVWXICSA-N	Yes	NA	838.891	0
122000	Contragestazol			C17H17N3O	CCC1=CC=CC=C1C2=NC(=NN2)C3=CC(=CC=C3)OC	GXCZZAKPGMYPDJ-UHFFFAOYSA-N	No	4.1	279.137	0
23421	DIOXACARB	C18953		C11H13NO4	CNC(=O)OC1=CC=CC=C1C2OCCO2	SDKQRNRRDYRQKY-UHFFFAOYSA-N	No	0.5	223.084	0
81151	Methyl methylcarbamate			C3H7NO2	CNC(=O)OC	NYXHSRNBKJIQQG-UHFFFAOYSA-N	No	-0.1	89.048	0
118797671	MT 100			C28H36Cl2N3NaO5	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].[Na+].Cl	RLZLDSDDRORMOV-DBQHITQZSA-M	Yes	NA	587.193	0
9851022	Netagen			C38H50O4	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	RVXHNBHNODFRPZ-JBOOOYMWSA-N	Yes	NA	570.371	0
6451987	Etianic acid			C20H32O2	CC12CCCCC1CCC3C2CCC4(C3CCC4C(=O)O)C	PBXJGQQGODZSQR-WQBJWTDHSA-N	No	6.4	304.24	0
74375	3-Methylbenzoyl chloride			C8H7ClO	CC1=CC=CC(=C1)C(=O)Cl	YHOYYHYBFSYOSQ-UHFFFAOYSA-N	No	3.4	154.019	0
7224	2-METHYLINDOLE			C9H9N	CC1=CC2=CC=CC=C2N1	BHNHHSOHWZKFOX-UHFFFAOYSA-N	No	2.5	131.073	0
16897	2362-57-4			C12H10N2O	C1=CC=C(C=C1)N=NC2=CC=CC=C2O	PEXGTUZWTLMFID-UHFFFAOYSA-N	No	3.3	198.079	0
169516	Ethyl 6-chlorochroman-2-carboxylate			C12H13ClO3	CCOC(=O)C1CCC2=C(O1)C=CC(=C2)Cl	WZZUMAXLNPKBKD-UHFFFAOYSA-N	No	3.2	240.055	0
12100282	chlorochroman			C9H9ClO	C1CC2=CC=CC=C2OC1Cl	RZGVSNHPAIHNAP-UHFFFAOYSA-N	No	3	168.034	0
6441320	Chlorprothixene S-oxide			C18H18ClNOS	CN(C)CCC=C1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl	FIRHWYHHSBEFJB-VGOFMYFVSA-N	No	3.9	331.08	0
9846332	HALOMETASONE	D07202		C22H27ClF2O5	CC1CC2C3CC(C4=CC(=O)C(=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)Cl)F	GGXMRPUKBWXVHE-MIHLVHIWSA-N	No	2.6	444.152	0
5805243	DIENESTROL DIACETATE			C22H22O4	CC=C(C1=CC=C(C=C1)OC(=O)C)C(=CC)C2=CC=C(C=C2)OC(=O)C	YWLLGDVBTLPARJ-OXAZHYLESA-N	No	5.6	350.152	0
9684	1,3,5[10]-Estratriene-2,3-17 beta-triol			C18H24O3	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)O)O	DILDHNKDVHLEQB-UHFFFAOYSA-N	No	3.7	288.173	0
10265589	Alcoifosfamide	C16558	HMDB0060693	C7H17Cl2N2O3P	C(CO)COP(=O)(NCCCl)NCCCl	JOAQXFLTMDRBOD-UHFFFAOYSA-N	No	-0.2	278.035	0
23677829	Tolmetin sodium dihydrate	D00158		C15H18NNaO5	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].O.O.[Na+]	QQILXENAYPUNEA-UHFFFAOYSA-M	Yes	NA	315.108	0
43387	Eniclobrate			C24H24ClNO3	CCC(C)(C(=O)OCC1=CN=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl	VKNSAVOURPMBRN-UHFFFAOYSA-N	No	5.9	409.144	0
43814	Domiodol	D03888		C5H9IO3	C1C(OC(O1)CI)CO	NEIPZWZQHXCYDV-UHFFFAOYSA-N	No	0.4	243.96	0
458824	2,2'-Oxydianiline			C12H12N2O	C1=CC=C(C(=C1)N)OC2=CC=CC=C2N	GOJFAKBEASOYNM-UHFFFAOYSA-N	No	1.8	200.095	0
23663641	sodium 2-hydroxybutanoate			C4H7NaO3	CCC(C(=O)[O-])O.[Na+]	MOSCXNXKSOHVSQ-UHFFFAOYSA-M	Yes	NA	126.029	0
67515	Isothiazole			C3H3NS	C1=CSN=C1	ZLTPDFXIESTBQG-UHFFFAOYSA-N	No	1	84.999	0
39976	Denotivir	D07789		C18H14ClN3O2S	CC1=NSC(=C1C(=O)NC2=CC=C(C=C2)Cl)NC(=O)C3=CC=CC=C3	ZPBLNADJHWHOEP-UHFFFAOYSA-N	No	4.6	371.05	0
71749954	Menthol glucuronide			C16H28O7	CC1CCC(C(C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(C)C	CLJGMBYGTHRUNF-PJQJKGEDSA-N	No	1.7	332.184	0
85991	Glucochloralose		HMDB0031727	C8H11Cl3O6	C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O	OJYGBLRPYBAHRT-UHFFFAOYSA-N	No	1	307.962	0
5370803	5H-Pyrrolo[2,3-b]pyrazine			C6H5N3	C1=CNC2=NC=CN=C21	HFTVJMFWJUFBNO-UHFFFAOYSA-N	No	0.3	119.048	0
54676525	1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one			C10H13NO6	C1=CN(C(=O)C=C1O)C2C(C(C(O2)CO)O)O	CBOKZNLSFMZJJA-UHFFFAOYSA-N	No	-1.8	243.074	0
54683693	2'-O-Methyl-3-deazauridine			C11H15NO6	COC1C(C(OC1N2C=CC(=CC2=O)O)CO)O	BJDHEHYVJKGKNV-HPFPYREMSA-N	No	-1.2	257.09	0
54696004	2,4-DIHYDROXYPYRIDINE			C5H5NO2	C1=CNC(=O)C=C1O	ZEZJPIDPVXJEME-UHFFFAOYSA-N	No	-0.4	111.032	0
169703	5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin		HMDB0060865	C15H12N2O4	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC(=C(C=C3)O)O	WWEKVOUOQUHVHS-UHFFFAOYSA-N	No	1.8	284.08	0
125042	Propanoic acid, 2-oxo-, hydrazide			C3H6N2O2	CC(=O)C(=O)NN	VGLHMLZWDDLWLD-UHFFFAOYSA-N	No	-0.8	102.043	0
5280656	ROSIN			C15H20O6	C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O	KHPCPRHQVVSZAH-GUNCLKARSA-N	No	-0.1	296.126	0
12320093	2-Propynoic acid, phenyl ester			C9H6O2	C#CC(=O)OC1=CC=CC=C1	OKTKLJDZIPARGG-UHFFFAOYSA-N	No	2	146.037	0
5459765	prop-2-ynoate			C3HO2-	C#CC(=O)[O-]	UORVCLMRJXCDCP-UHFFFAOYSA-M	No	0.9	68.998	-1
2615	CHEMBL270497			C19H18N6O6S2	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)O	RRJHESVQVSRQEX-UHFFFAOYSA-N	No	-0.3	490.073	0
18293	Astiban			C12H6Na6O12S6Sb2	C1(C(S[Sb](S1)SC(C(C(=O)[O-])S[Sb]2SC(C(S2)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	AOGOCZMBIYQOFE-UHFFFAOYSA-B	Yes	NA	915.565	0
11503	N-Methylphenethylamine			C9H13N	CNCCC1=CC=CC=C1	SASNBVQSOZSTPD-UHFFFAOYSA-N	No	1.9	135.105	0
9373	Pargyline hydrochloride	D02564		C11H14ClN	CN(CC#C)CC1=CC=CC=C1.Cl	BCXCABRDBBWWGY-UHFFFAOYSA-N	Yes	NA	195.081	0
81976	7467-42-7			C12H11N3O	C1=CC=NC(=C1)NC(=O)C2=CC=C(C=C2)N	GBYNWLIJDNPFRH-UHFFFAOYSA-N	No	1.6	213.09	0
85470858	Crotamin			C214H326N64O54S7	CCC(C)C1C(=O)NC2CSSCC(NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCCN)CC4=CNC5=CC=CC=C54)CCCNC(=N)N)CC6=CNC7=CC=CC=C76)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C8CCCN8C(=O)C9CCCN9C(=O)C(NC2=O)CC(C)C)CO)CO)CC(=O)O)CC2=CC=CC=C2)CCCCN)CCSC)CC(=O)O)C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CCC(=O)O)CCCCN)CC1=CC=CC=C1)CC1=CN=CN1)CCCCN)CCCCN)CC1=CN=CN1)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(C=C1)O)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)O	PEFQQQGFYPMQLH-WFQFKEFWSA-N	No	-20.7	4882.284	0
4633	Oxybuprocaine	D08319	HMDB0015029	C17H28N2O3	CCCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N	CMHHMUWAYWTMGS-UHFFFAOYSA-N	No	3.1	308.21	0
9964429	4-amino-3-butoxybenzoic acid			C11H15NO3	CCCCOC1=C(C=CC(=C1)C(=O)O)N	HXPQKILUHVHNEE-UHFFFAOYSA-N	No	1.8	209.105	0
76298	Benzoylcholine chloride			C12H18ClNO2	C[N+](C)(C)CCOC(=O)C1=CC=CC=C1.[Cl-]	QVFHQENRNSAHEK-UHFFFAOYSA-M	Yes	NA	243.103	0
15241023	AEM-1			C17H28O5	CCOC1C(C2CCC(C3C2(C(O1)OC(=O)C)OCC3)C)C	XQGPUPZIXFNITR-ABRRYTQFSA-N	No	2.9	312.194	0
74630	1866-16-6			C9H20INOS	CCCC(=O)SCC[N+](C)(C)C.[I-]	WEQAAFZDJROSBF-UHFFFAOYSA-M	Yes	NA	317.031	0
74632	Propionylthiocholine iodide			C8H18INOS	CCC(=O)SCC[N+](C)(C)C.[I-]	BJQIXLJDWWVGAE-UHFFFAOYSA-M	Yes	NA	303.015	0
135399895	Dimethylglyoxime			C4H8N2O2	CC(=NO)C(=NO)C	JGUQDUKBUKFFRO-GGWOSOGESA-N	No	0.1	116.059	0
23202413	63791-48-0			C6H8O2	C1CC(=CC=C1O)O	FFXRFBIANQSPQB-UHFFFAOYSA-N	No	0.9	112.052	0
14474513	Naphthalene, 2-(difluoro(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl)-1,1,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-heptadecafluorodecahydro-			C17F30	C12(C(C(C(C(C1(F)F)(C(C3(C(C(C(C(C3(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F	DFGLLDMCDAKADU-UHFFFAOYSA-N	No	9.2	773.952	0
13152	Hexamethylacetone			C9H18O	CC(C)(C)C(=O)C(C)(C)C	UIQGEWJEWJMQSL-UHFFFAOYSA-N	No	3	142.136	0
26029	Methylmelamine			C4H8N6	CNC1=NC(=NC(=N1)N)N	CTRPRMNBTVRDFH-UHFFFAOYSA-N	No	-0.4	140.081	0
68124067	62087-97-2			C26H29N5O5	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)O	VIQJPVRDCIDSFW-VABKMULXSA-N	No	2	491.217	0
70374	Morinamide	D07248		C10H14N4O2	C1COCCN1CNC(=O)C2=NC=CN=C2	GVTLAVKAVSKBKK-UHFFFAOYSA-N	No	-0.8	222.112	0
6450313	Clopenthixol decanoate			C32H43ClN2O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	QRUAPADZILXULG-UVHMKAGCSA-N	No	9	554.273	0
4949	propyliodone	D01755		C10H11I2NO3	CCCOC(=O)CN1C=C(C(=O)C(=C1)I)I	ROSXARVHJNYYDO-UHFFFAOYSA-N	No	2.4	446.883	0
23677321	Lithium iodoacetate			C2H2ILiO2	[Li+].C(C(=O)[O-])I	RZCFQIDTJPHHFJ-UHFFFAOYSA-M	Yes	NA	191.926	0
71415	diflorasone	D07827	HMDB0014368	C22H28F2O5	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F	WXURHACBFYSXBI-XHIJKXOTSA-N	No	1.9	410.19	0
71414	Diflorasone diacetate	D01327		C26H32F2O7	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F	BOBLHFUVNSFZPJ-JOYXJVLSSA-N	No	3	494.212	0
11902920	Ala-Pro-pNA			C14H19N4O4+	CC(C(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[NH3+]	WUOZBACYMYYTOQ-CABZTGNLSA-O	No	0.7	307.141	1
3030073	AP 16			C22H26N2O6	COC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=CC=CC(=C3)OC	WGWYPXRRBQRVFL-UHFFFAOYSA-N	No	2.3	414.179	0
68672	Lopirazepam			C14H9Cl2N3O2	C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2N=C(C=C3)Cl)O)Cl	JEJOFYTVMFVKQA-UHFFFAOYSA-N	No	2.7	321.007	0
12421092	67434-45-1			C8H7N3	C1=CC2=C(C=CC=NN2)N=C1	VCJCULBSFIZKLM-UHFFFAOYSA-N	No	0.9	145.064	0
129695731	glucose butyrate			C10H18O8	CCCC(=O)OC1(C(C(C(C(O1)CO)O)O)O)O	NPVZHUASLJAQRR-QNRYFBKSSA-N	No	-1.4	266.1	0
128645	MR 714			C15H12F2O3	CC(C(=O)O)OC1=CC=C(C=C1)C2=C(C=C(C=C2)F)F	SZWWLSFFGGWCCC-UHFFFAOYSA-N	No	3.7	278.075	0
126331	4',6-Dichloroflavan			C15H12Cl2O	C1CC2=C(C=CC(=C2)Cl)OC1C3=CC=C(C=C3)Cl	WDNAQQJUMPVRGM-UHFFFAOYSA-N	No	5.1	278.027	0
30005	Mercaptomerine			C16H27HgNO6S	[H+].[H+].CC1(C(CCC1(C)C(=O)[O-])C(=O)NCC(C[Hg+])OC)C.C(C(=O)[O-])[S-]	JGMQLDDGSMLGDU-UHFFFAOYSA-M	Yes	NA	563.127	0
222159	k-Strophanthoside			C42H64O19	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	GILGYKHFZXQALF-UHFFFAOYSA-N	No	-2.9	872.404	0
122144	compound 351 A			C28H36N4O6	C1CC(N(C1)C(=O)C(CCCCN=CNC2=CC=C(C=C2)O)NC(CCC3=CC=CC=C3)C(=O)O)C(=O)O	IQNWLCXGCZTZFI-SDHOMARFSA-N	No	1	524.263	0
15880	4-Chlorophenylacetic acid	C03077		C8H7ClO2	C1=CC(=CC=C1CC(=O)O)Cl	CDPKJZJVTHSESZ-UHFFFAOYSA-N	No	2.1	170.013	0
18047	Toliprolol			C13H21NO2	CC1=CC(=CC=C1)OCC(CNC(C)C)O	NXQMNKUGGYNLBY-UHFFFAOYSA-N	No	1.9	223.157	0
7864	CHLOROMETHYL METHYL ETHER	C19160	HMDB0031332	C2H5ClO	COCCl	XJUZRXYOEPSWMB-UHFFFAOYSA-N	No	0.8	80.003	0
56841030	Gynodian-depot			C49H72O6	CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C.CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	GRXCBGGBHDQWSK-IMOHRTLFSA-N	Yes	NA	756.533	0
91458	Aucubin	C09771		C15H22O9	C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O	RJWJHRPNHPHBRN-FKVJWERZSA-N	No	-3	346.126	0
22319	Actocortin			C21H29Na2O8P	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]	RYJIRNNXCHOUTQ-JDBXSQCTSA-L	Yes	NA	486.14	0
11166015	23846-09-5			C20H30N6O4	C1CC(NC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)O	LGMBKOAPPTYKLC-JYJNAYRXSA-N	No	-3.5	418.233	0
6917856	befunolol hydrochloride			C16H22ClNO4	CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(=O)C)O.Cl	TVVTWOGRPVJKDJ-UHFFFAOYSA-N	Yes	NA	327.124	0
11890	2-NITROPHENYL ACETATE			C8H7NO4	CC(=O)OC1=CC=CC=C1[N+](=O)[O-]	MRCKRGSNLOHYRA-UHFFFAOYSA-N	No	1.6	181.038	0
70630	1074-59-5	C20522	HMDB0002271	C6H8N2O2	C1=C(NC=N1)CCC(=O)O	ZCKYOWGFRHAZIQ-UHFFFAOYSA-N	No	-0.3	140.059	0
23391569	27348-32-9			C10H21N3O6	C(CCN)CC(C(=O)O)N.C(C(C(=O)O)N)C(=O)O	CPYVQXAASIFAMD-KNIFDHDWSA-N	Yes	NA	279.143	0
5039	UNII-884KT10YB7			C13H22N4O3S	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C	VMXUWOKSQNHOCA-UHFFFAOYSA-N	No	0.3	314.141	0
6321422	Fazadinium bromide	D07273		C28H24Br2N6	CC1=C(N(C2=CC=CC=[N+]12)N=NN3C4=CC=CC=[N+]4C(=C3C5=CC=CC=C5)C)C6=CC=CC=C6.[Br-].[Br-]	LBOZSXSPRGACHC-NFOZGECASA-L	Yes	NA	604.041	0
11106406	6230-93-9			C8H11O2PS	CCOP(=S)(C1=CC=CC=C1)O	HBFNIDYFNYYMOB-UHFFFAOYSA-N	No	2.6	202.022	0
11820978	Lipid 2			C52H89BF2N5O18P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)(F)P(=O)(CCOC(=O)CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)O	LSDWPOHLOJRYKZ-YSKGYZQPSA-N	No	NA	1213.548	-1
7251	4-Chloro-2-methylaniline	C19169		C7H8ClN	CC1=C(C=CC(=C1)Cl)N	CXNVOWPRHWWCQR-UHFFFAOYSA-N	No	1.9	141.035	0
14855	4-CHLORO-2-METHYLPHENOL	C03359		C7H7ClO	CC1=C(C=CC(=C1)Cl)O	RHPUJHQBPORFGV-UHFFFAOYSA-N	No	2.8	142.019	0
18487	4-Chloro-2-methylaniline hydrochloride			C7H9Cl2N	CC1=C(C=CC(=C1)Cl)N.Cl	VKYZDCTWJGBFDW-UHFFFAOYSA-N	Yes	NA	177.011	0
15590	Dp-triene			C18H16	C1=CC=C(C=C1)C=CC=CC=CC2=CC=CC=C2	BOBLSBAZCVBABY-UHFFFAOYSA-N	No	6.1	232.125	0
91194	24516-39-0			C49H86O2	CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	SQHUGNAFKZZXOT-UHFFFAOYSA-N	No	18.8	706.663	0
941650	trans-Thiothixene			C23H29N3O2S2	CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C	GFBKORZTTCHDGY-UFWORHAWSA-N	No	3.8	443.17	0
11708267	bis-trimethylsilylacetamide			C8H21NOSi2	C[Si](C)(C)C(C(=O)N)[Si](C)(C)C	NDVMCQUOSYOQMZ-UHFFFAOYSA-N	No	NA	203.116	0
79599	4-Bromophenylboronic acid			C6H6BBrO2	B(C1=CC=C(C=C1)Br)(O)O	QBLFZIBJXUQVRF-UHFFFAOYSA-N	No	NA	199.964	0
6436031	Prostalene	D05642		C22H36O5	CCCCCC(C)(C=CC1C(CC(C1CC=C=CCCC(=O)OC)O)O)O	GNIYHUSSKSFYBD-MFZPGRHISA-N	No	2.5	380.256	0
162820	Cotyledoside			C31H42O10	CC1C(C2(C(C(O1)OC3CC4CC5C6(O5)C(C4(CC3O2)C)CCC7(C6(CCC7C8=COC(=O)C=C8)O)C)O)OC)O	QHKQFMBHXNVPCG-UHFFFAOYSA-N	No	1	574.278	0
9883915	Promestriene	D07221		C22H32O2	CCCOC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC)C	IUWKNLFTJBHTSD-AANPDWTMSA-N	No	4.5	328.24	0
3567	harringtonine			C28H37NO9	CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O	HAVJATCHLFRDHY-UHFFFAOYSA-N	No	0.5	531.247	0
65305	Cephalotaxine	C10580		C18H21NO4	COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1O)OCO5	YMNCVRSYJBNGLD-KURKYZTESA-N	No	0.2	315.147	0
136496666	Azo Blue			C34H24N4Na2O8S2	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])O.[Na+].[Na+]	ZMEQYWNDTCDNMG-UHFFFAOYSA-L	Yes	NA	726.083	0
14568	4-Chloro-3-sulfamoylbenzoic acid			C7H6ClNO4S	C1=CC(=C(C=C1C(=O)O)S(=O)(=O)N)Cl	FHQAWINGVCDTTG-UHFFFAOYSA-N	No	0.6	234.971	0
12556201	1-methylheptyl			C8H15	[CH2]CCCCCC=C	QTLKUPVLJWNRDL-UHFFFAOYSA-N	No	4.6	111.117	0
100000	NA			C28H38N8O5	CCCCOC(=O)CCC(C(=O)OCCCC)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N	SPTBIJLJJBZGDY-UHFFFAOYSA-N	No	2.7	566.297	0
100477	CHEMBL155016			C24H30N8O5	CCCCOC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N	AJOXYVRHUDHOGM-UHFFFAOYSA-N	No	-0.3	510.234	0
73614	INDICINE	C10326		C15H25NO5	CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O	SFVVQRJOGUKCEG-XTWPYSKKSA-N	No	-0.4	299.173	0
68850	Bometolol			C25H32N2O7	CC(=O)COC1=C2C(=C(C=C1)OCC(CNCCC3=CC(=C(C=C3)OC)OC)O)CCC(=O)N2	IXJJPGSXJXQFGI-UHFFFAOYSA-N	No	1.6	472.221	0
10313079	Trimethylamine hydrochloride			C3H10ClN	CN(C)C.Cl	SZYJELPVAFJOGJ-UHFFFAOYSA-N	Yes	NA	95.05	0
134825971	Gly-Arg-Thr-Cys-Pro-Lys-Pro-Asp			C35H60N12O12S	CC(C(C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CN)O	PNPYCWJKVFXICA-LWQLLFIFSA-N	No	-9.8	872.417	0
129730495	zinc-histamine-glutamate			C10H13N3O4Zn	C1CC(=O)OC(=[C-]CCN)N=[C-]OC(=O)C1N.[Zn+2]	VRXJGJZYAFNMIG-OGFXRTJISA-N	Yes	NA	303.02	0
21867776	64012-50-6			C7H18N2	CCCCCCC(N)N	IZKZIDXHCDIZKY-UHFFFAOYSA-N	No	1.4	130.147	0
927709	N-Methylanabasine			C11H16N2	CN1CCCCC1C2=CN=CC=C2	WHAIHNKQZOMXJJ-NSHDSACASA-N	No	1	176.131	0
10953611	BF3 n-butanol			C4H10BF3O	B(F)(F)F.CCCCO	FXVQIAPSJGBLJJ-UHFFFAOYSA-N	Yes	NA	142.078	0
108	3-pyridineacetic acid		HMDB0001538	C7H7NO2	C1=CC(=CN=C1)CC(=O)O	WGNUNYPERJMVRM-UHFFFAOYSA-N	No	-0.1	137.048	0
57358748	Anthracite			C15H11O-	C1=CC=C2C=C3C(=CC2=C1)C=CC=C3C[O-]	RHZUVFJBSILHOK-UHFFFAOYSA-N	No	4.9	207.081	-1
121494073	Kastrin			C76H50O46Zn	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)[O-])[O-])O)O.[Zn+2]	MJIBOYFUEIDNPI-HBNMXAOGSA-L	Yes	NA	1762.086	0
132583458	Amoxicillin penicilloic acid			C16H21N3O6S	CC1(C(NC(S1)C(C(=O)O)NC(=O)C(C2=CC=C(C=C2)O)N)C(=O)O)C	LHHKJQFIKHAUIA-BGJXXYSSSA-N	No	-4.6	383.115	0
68951	Metiprenaline			C12H19NO3	CC(C)NCC(C1=CC(=C(C=C1)O)OC)O	XXCCGRRUBBGZRE-UHFFFAOYSA-N	No	-0.2	225.136	0
6323282	Polyenephosphatidylcholine			C44H81NO8P+	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	FVXDQWZBHIXIEJ-LDEDFTSOSA-O	No	12.5	782.57	1
11747	2,3-PENTANEDIONE		HMDB0031598	C5H8O2	CCC(=O)C(=O)C	TZMFJUDUGYTVRY-UHFFFAOYSA-N	No	0.1	100.052	0
129676592	benzoylchitin			C35H53N3O17	CC(=O)NC1C(OC(C(C1O)O)CO)COCC2C(OC(C(C2OC(=O)C3=CC=CC=C3)NC(=O)C)COCC4C(OC(C(C4O)NC(=O)C)O)CO)CO	BWCKWZAHLUVFKQ-LVDRUXMQSA-N	No	-4.5	787.337	0
20486	CHLOROPHENOL RED		HMDB0036699	C19H12Cl2O5S	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)O)Cl	WWAABJGNHFGXSJ-UHFFFAOYSA-N	No	4.3	421.978	0
8264	DIMEFOX	C18980		C4H12FN2OP	CN(C)P(=O)(N(C)C)F	PGJBQBDNXAZHBP-UHFFFAOYSA-N	No	-0.1	154.067	0
5284406	LEAD SUBACETATE			C4H10O8Pb3	CC(=O)[O-].CC(=O)[O-].[OH-].[OH-].[OH-].[OH-].[Pb+2].[Pb+2].[Pb+2]	VLOJXAQYHIVPFI-UHFFFAOYSA-H	Yes	NA	807.965	0
170209	Revalor			C38H48O5	CC(=O)OC1CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	QEIXJGGCWUIRNP-ZPUUBZGTSA-N	Yes	NA	584.35	0
66448	Benactyzine hydrochloride			C20H26ClNO3	CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.Cl	ZCEHOOLYWQBGQO-UHFFFAOYSA-N	Yes	NA	363.16	0
152167	SR 37			C12H10N4O2	CC1=CC=CN2C1=NC3=C(C(=CN=C32)[N+](=O)[O-])C	OXSJVKQHQFJVPL-UHFFFAOYSA-N	No	3	242.08	0
6446338	Pyrimidine, 2-(2,6-dichlorobenzylidenehydrazino)-3,4,5,6-tetrahydro-, hydrochloride, (sym)-			C11H13Cl3N4	C1CNC(=NC1)NN=CC2=C(C=CC=C2Cl)Cl.Cl	WVTNUXVDNUUBSR-OYXUYBEVSA-N	Yes	NA	306.021	0
77258	3682-35-7			C18H12N6	C1=CC=NC(=C1)C2=NC(=NC(=N2)C3=CC=CC=N3)C4=CC=CC=N4	KMVWNDHKTPHDMT-UHFFFAOYSA-N	No	2.1	312.112	0
6139	DPPC (phosphatide)			C40H81NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	KILNVBDSWZSGLL-UHFFFAOYSA-O	No	13.5	734.57	1
85923	piperidine-2-carboxylic acid hydrochloride			C6H12ClNO2	C1CCNC(C1)C(=O)O.Cl	AUGDEGXARBUSFU-UHFFFAOYSA-N	Yes	NA	165.056	0
31060	Lifibrate	D04736		C20H21Cl2NO4	CN1CCC(CC1)OC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl	QDGIAPPCJRFVEK-UHFFFAOYSA-N	No	5.5	409.085	0
40826	DH 990			C20H32O3S	CCCCC(C(=O)O)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C	CQGSORMFKDTILR-UHFFFAOYSA-N	No	6.8	352.207	0
9812759	ZINC HYDROXIDE			H2O2Zn	[OH-].[OH-].[Zn+2]	UGZADUVQMDAIAO-UHFFFAOYSA-L	Yes	NA	97.935	0
3006222	2'-Deoxytubercidin			C11H14N4O3	C1C(C(OC1N2C=CC3=C2N=CN=C3N)CO)O	NIJSNUNKSPLDTO-DJLDLDEBSA-N	No	-0.4	250.107	0
68927	Tioxamast			C14H14N2O4S	CCOC(=O)C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)OC	ROVWYOFNUFLLNL-UHFFFAOYSA-N	No	2.7	306.067	0
194142	62105-96-8			C10H11FN2O	C1=C2C(=CC(=C1O)F)NC=C2CCN	IRQXJTNGYYCJOH-UHFFFAOYSA-N	No	0.3	194.086	0
100269	Bofumustine			C18H21ClN4O9	CC1(OC2C(OC(C2O1)NC(=O)N(CCCl)N=O)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C	YASNUXZKZNVXIS-CBNXCZCTSA-N	No	2	472.1	0
100268	Rpcnu			C14H20ClN3O9	CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)NC(=O)N(CCCl)N=O	QMJJEUBKQJZIGH-PFGBXZAXSA-N	No	1.1	409.089	0
134454	4-Methylumbelliferylguanidinobenzoate			C18H15N3O4	CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC=C(C=C3)N=C(N)N	AHAAYVQLZJYEOX-UHFFFAOYSA-N	No	2.1	337.106	0
134177	Edm-T4			C20H15I4N3O7	CCOC(=O)C(=[N+]=[N-])C(=O)NC(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)C(=O)O	XQCBTROWXKXLSP-AWEZNQCLSA-N	No	6.4	916.709	0
33979	Didansylhistamine			C27H52O5	CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC	OQQOAWVKVDAJOI-UHFFFAOYSA-N	No	9.7	456.381	0
68699	Moxaprindine			C23H32N2O	CCN(CC)CCCN(C1CC2=CC=CC=C2C1OC)C3=CC=CC=C3	QQGGXAOUSKREAE-UHFFFAOYSA-N	No	4.7	352.251	0
23667630	NAFCILLIN SODIUM	C08124		C21H21N2NaO5S	CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+]	AYAPZOUDXCDGIF-FRFVDRIFSA-M	Yes	NA	436.107	0
101627374	Lithocholic acid glucuronide			C30H48O9	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C	GIQXKAXWRLHLDD-VYACWCJYSA-N	No	4.9	552.33	0
68910	Dametralast			C6H8N6	CC1=NN2C(=C1)N=C(N=C2N)N	CDMRMPWJHYFXJJ-UHFFFAOYSA-N	No	-0.2	164.081	0
69561	654-62-6			C7H8F3N3O4S2	C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F	KRVABEGPNKGLOT-UHFFFAOYSA-N	No	-0.2	318.991	0
68681	Bacmecillinam			C20H31N3O6S	CCOC(=O)OC(C)OC(=O)C1C(SC2N1C(=O)C2N=CN3CCCCCC3)(C)C	XHKFBADIZIDYBU-UCMJJCQDSA-N	No	2.9	441.193	0
37079	N-Methylhexylamine			C7H17N	CCCCCCNC	XJINZNWPEQMMBV-UHFFFAOYSA-N	No	2.1	115.136	0
123674	SIBA			C14H21N5O3S	CC(C)CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	JDDUQGRUPLKDNT-IDTAVKCVSA-N	No	1.1	339.137	0
124115	Copper bleomycin			C55H81CuN17O21S3	CC1=C(N=C(N=C1N)C(CC(=N)[O-])NCC(C(=N)[O-])N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=N)[O-])O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.[Cu+2]	OPSYKRSMSZOFSX-UHFFFAOYSA-L	Yes	NA	1474.425	0
20428834	3-BUTOXYPROPANAL			C7H14O2	CCCCOCCC=O	UVWYDUVLXHQPSQ-UHFFFAOYSA-N	No	0.8	130.099	0
129639014	glucose acetate lactate			C11H18O11	CC(=O)OOC(=O)C(C)(C1(C(C(C(C(O1)CO)O)O)O)O)O	BPWJQCJGQSVKFO-RXLCKJEYSA-N	No	-2.1	326.085	0
77789	Naugatuck 720			C11H8N2O4	C=C1CC(=O)N(C1=O)C2=CC=C(C=C2)[N+](=O)[O-]	SAUNUEJOWUIADF-UHFFFAOYSA-N	No	1.2	232.048	0
91572	Phaseolin	C10514		C20H18O4	CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C	LWTDZKXXJRRKDG-KXBFYZLASA-N	No	3.6	322.121	0
6535	TRIETHYL PHOSPHATE			C6H15O4P	CCOP(=O)(OCC)OCC	DQWPFSLDHJDLRL-UHFFFAOYSA-N	No	0.8	182.071	0
12178	3-HEXANOL		HMDB0031493	C6H14O	CCCC(CC)O	ZOCHHNOQQHDWHG-UHFFFAOYSA-N	No	1.7	102.104	0
11182884	methyl-n-butyl ketone			C11H22O	CCCC(C)C(=O)C(C)CCC	YGDJOFDNZUXEMG-UHFFFAOYSA-N	No	3.8	170.167	0
76355	2,4-Hexanedione			C6H10O2	CCC(=O)CC(=O)C	NDOGLIPWGGRQCO-UHFFFAOYSA-N	No	0.3	114.068	0
1781413	Umbelliprenin			C24H30O3	CC(=CCCC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C)C	GNMUGVNEWCZUAA-WOWYBKFKSA-N	No	7.1	366.219	0
134826145	Tos-Ile-Glu-Gly-Arg-p-nitroanilide			C32H45N9O10S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NS(=O)(=O)C2=CC=C(C=C2)C	SJLFHSMHVBIFCE-QIBSBUDHSA-N	No	0.8	747.301	0
9943463	arginylthreonine		HMDB0028719	C10H21N5O4	CC(C(C(=O)O)NC(=O)C(CCCN=C(N)N)N)O	XNSKSTRGQIPTSE-UHFFFAOYSA-N	No	-5.1	275.159	0
101782	Diacetoneglucose			C12H20O6	CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C	KEJGAYKWRDILTF-SRQGCSHVSA-N	No	0	260.126	0
11137711	alpha-D-glucofuranose			C6H12O6	C(C(C1C(C(C(O1)O)O)O)O)O	AVVWPBAENSWJCB-UKFBFLRUSA-N	No	-2.6	180.063	0
43114	Org-6582			C13H15Cl2N	C1C=CC2CC3=C(C1C2N)C=CC(=C3)Cl.Cl	LWRJZIPAGMGXQJ-DIJVWCDGSA-N	Yes	NA	255.058	0
165198	3-(3,4-Dihydroxyphenyl)-2-oxopropanoic acid	C04045	HMDB0125373	C9H8O5	C1=CC(=C(C=C1CC(=O)C(=O)O)O)O	LQQFFJFGLSKYIR-UHFFFAOYSA-N	No	0.6	196.037	0
6439674	Triacetoxyphenylpyruvic acid			C15H14O8	CC(=O)OC1=C(C=C(C=C1)C=C(C(=O)O)OC(=O)C)OC(=O)C	JIHNMDCGGTVLQA-AUWJEWJLSA-N	No	1.3	322.069	0
161543	Fla 57			C7H14N2S2	CN1CCCN(CC1)C(=S)S	UMRORFKGYQPUGR-UHFFFAOYSA-N	No	1.1	190.06	0
638129	mesaconic acid	C01732		C5H6O4	CC(=CC(=O)O)C(=O)O	HNEGQIOMVPPMNR-NSCUHMNNSA-N	No	-0.1	130.027	0
7217941	ML221			C17H11N3O6S	C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]	UASIRTUMPRQVFY-UHFFFAOYSA-N	No	2.2	385.037	0
5281068	Chlorpheniramine maleate	"C07780;D00665"		C20H23ClN2O4	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O	DBAKFASWICGISY-BTJKTKAUSA-N	Yes	NA	390.135	0
65049	Spongothymidine	C16744		C10H14N2O6	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DWRXFEITVBNRMK-JAGXHNFQSA-N	No	-1.6	258.085	0
167958	Ara-tmp			C10H15N2O9P	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O	IGWHDMPTQKSDTL-JBPTWFHOSA-N	No	-3.3	338.052	0
129669086	alanine lactate pyruvate			C9H13NO8	CC(C(=O)OCC(=O)C(=O)OOC(=O)C(C)O)N	UEIWCYOOGPLTKD-UHFFFAOYSA-N	No	-0.8	263.064	0
44439	SULFINALOL			C20H27NO4S	CC(CCC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)S(=O)C)O	PAQZZCOZHPGCFW-UHFFFAOYSA-N	No	3.3	377.166	0
44438	Sulfinalol HCl	D05955		C20H28ClNO4S	CC(CCC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)S(=O)C)O.Cl	KJSMCQZGOIBBGM-UHFFFAOYSA-N	Yes	NA	413.143	0
23706210	Clorazepate dipotassium	D00694		C16H11ClK2N2O4	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[OH-].[K+].[K+]	QCHSEDTUUKDTIG-UHFFFAOYSA-L	Yes	NA	407.968	0
5283747	23S,25-Dihydroxyvitamin D3			C27H44O3	CC(CC(CC(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JVBPQHSRTHJMLM-WTHMTOCBSA-N	No	5	416.329	0
131769836	25-hydroxyvitamin d3-26,23-lactone		HMDB0060126	C27H40O4	CC(CC1CC(C(=O)O1)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)O)C	IJNDMZIDDKVXHR-MYEQSZOMSA-N	No	5	428.293	0
369618	22317-34-6			C17H18O6	COC1=CC=CC=C1OC(CO)C(=O)C2=CC(=C(C=C2)O)OC	BUJCVBRLTBAYCW-UHFFFAOYSA-N	No	2.2	318.11	0
2734118	N,N,N-Trioctyloctan-1-Aminium			C32H68N+	CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC	CHYBTAZWINMGHA-UHFFFAOYSA-N	No	13.9	466.535	1
2734117	Tetraoctylammonium bromide			C32H68BrN	CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]	QBVXKDJEZKEASM-UHFFFAOYSA-M	Yes	NA	545.454	0
12358884	UNII-6XS68K58Z5			C56H85N15O17	CC(=O)O.CC(=O)O.CC(=O)O.C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O	GGIQAOBCVDFMSP-XFUQBTSGSA-N	Yes	NA	1239.625	0
158469	D-Homo-S			C22H34O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CC5CC5C4(C)O)C	KNYNTZUVKJQNRG-FOPSRJGKSA-N	No	4.4	330.256	0
173940	Kwd-2131			C24H40N2O12S	CC(C)(CO)NCC(C1=CC(=CC(=C1)O)O)O.CC(C)(CO)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O	VUDSOUNZIXESSU-UHFFFAOYSA-N	Yes	NA	580.23	0
5791	Isoetharine hydrochloride	D02093		C13H22ClNO3	CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.Cl	MUFDLGGSOCHQOC-UHFFFAOYSA-N	Yes	NA	275.129	0
23702	Isoetharine mesylate salt	D04626		C14H25NO6S	CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=O)(=O)O	SOYAGMVKMXZVNZ-UHFFFAOYSA-N	Yes	NA	335.14	0
4343487	NiTiO3			H2NiO3Ti	O[Ti](=O)O.[Ni]	XLIVHBCYAKBXQM-UHFFFAOYSA-L	Yes	NA	155.884	0
107712	DL-Homocysteine thiolactone		HMDB0002287	C4H7NOS	C1CSC(=O)C1N	KIWQWJKWBHZMDT-UHFFFAOYSA-N	No	-0.1	117.025	0
10315050	Hexahydroxydiphenic acid		HMDB0126632	C14H10O10	C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)O	MFTSECOLKFLUSD-UHFFFAOYSA-N	No	0.5	338.027	0
6540456	ZORUBICIN			C34H35N3O10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O	FBTUMDXHSRTGRV-KYIOHIHWSA-N	No	3.8	645.232	0
119394	Campestanol			C28H50O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	ARYTXMNEANMLMU-ATEDBJNTSA-N	No	9.6	402.386	0
118984381	UNII-3K1B4B63D0			C36H53NO13	CCCCC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	MUAOHYJGHYFDSA-YZMLMZOASA-N	No	0.1	707.352	0
439173	Butyryl CoA			C25H42N7O17P3S	CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	CRFNGMNYKDXRTN-XBTRWLRFSA-N	No	-4.8	837.157	0
129634375	bromolysergic acid			C16H15BrN2O2	CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)(C(=O)O)Br	SCVPNVQPMIIAJE-CJNGLKHVSA-N	No	0.7	346.032	0
10171	2-Bromolysergic acid diethylamide			C20H24BrN3O	CCN(CC)C(=O)C1CN(C2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C	VKRAXSZEDRWLAG-SJKOYZFVSA-N	No	4	401.11	0
6850781	Cassia oil			C19H22O2	CC=CC1=CC=CC=C1.COC1=C(C=CC(=C1)CC=C)O	JKTRXPUEIZZFGE-RPPWHJSFSA-N	Yes	NA	282.162	0
135508007	9-Carboxymethoxymethylguanine		HMDB0060805	C8H9N5O4	C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N	MICNQLKUSOVNNG-UHFFFAOYSA-N	No	-1.6	239.065	0
10998120	Dibenzo[a,c]cyclooctene			C16H12	C1=CC=C2C=CC=CC2=C3C=CC=CC3=C1	KNSKXKVIRXMKIC-AOEKILPVSA-N	No	3.9	204.094	0
12411048	68671-30-7			C16H27NO2	CCCCN(CCCC)CCC1=CC(=C(C=C1)O)O	CQYLRKNQTZZQMY-UHFFFAOYSA-N	No	2.5	265.204	0
135502903	NS309			C8H4Cl2N2O2	C1=CC(=C(C2=C1C(=C(N2)O)N=O)Cl)Cl	ROBYKNONIPZMTK-UHFFFAOYSA-N	No	3.2	229.965	0
71743	Quinfamide	D00641		C16H13Cl2NO4	C1CC2=C(C=CC(=C2)OC(=O)C3=CC=CO3)N(C1)C(=O)C(Cl)Cl	SBJGFIXQRZOVTO-UHFFFAOYSA-N	No	3.8	353.022	0
11374	6-Hydroxyquinoline			C9H7NO	C1=CC2=C(C=CC(=C2)O)N=C1	OVYWMEWYEJLIER-UHFFFAOYSA-N	No	1.8	145.053	0
6825	1-(2-Pyridylazo)-2-naphthol			C15H11N3O	C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=CC=N3)O	LLYOXZQVOKALCD-UHFFFAOYSA-N	No	3.9	249.09	0
5351447	NSC758			C6H14ClNO5	C(C(C(C(C(C=O)N)O)O)O)O.Cl	CBOJBBMQJBVCMW-UHFFFAOYSA-N	Yes	NA	215.056	0
19395	Sulfotep			C8H20O5P2S2	CCOP(=S)(OCC)OP(=S)(OCC)OCC	XIUROWKZWPIAIB-UHFFFAOYSA-N	No	3.9	322.023	0
124331	Dabequin			C19H29N3O8P2	CCN(CC)CCNC1=CC=NC2=CC3=CC=CC=C3C=C12.OP(=O)(O)O.OP(=O)(O)O	NRIPPNSZXMSXSL-UHFFFAOYSA-N	Yes	NA	489.143	0
51227	Mambna		HMDB0033553	C9H18N2O2	CC(C)CCN(C(C)C(=O)C)N=O	SJEKZTPKCBODER-UHFFFAOYSA-N	No	2	186.137	0
11332413	acetaldehyde hydrazone			C2H6N2	CC=NN	SFYLHIMXJQGKGZ-DUXPYHPUSA-N	No	-0.3	58.053	0
3027692	AC1MHK5E			C9H12N2O	CC1=CC=C(C=C1)CNCN=O	CVGWGOPGKBEURT-UHFFFAOYSA-N	No	1.1	164.095	0
34445	Meseclazone	D04941		C11H10ClNO3	CC1CC2N(O1)C(=O)C3=C(O2)C=CC(=C3)Cl	OJGJQQNLRVNIKE-UHFFFAOYSA-N	No	2.5	239.035	0
5371560	DICROTOPHOS	C18656		C8H16NO5P	CC(=CC(=O)N(C)C)OP(=O)(OC)OC	VEENJGZXVHKXNB-VOTSOKGWSA-N	No	0	237.077	0
14332899	3'-O-Methylcatechin		HMDB0041507	C16H16O6	COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)O	NJHJXXLBWQXMRO-XJKSGUPXSA-N	No	0.7	304.095	0
79061	Triethylphosphine oxide			C6H15OP	CCP(=O)(CC)CC	ZSSWXNPRLJLCDU-UHFFFAOYSA-N	No	0.5	134.086	0
87532878	acetylthioglucose			C8H14O6S	CC(=O)C(=S)C(C(C(C(CO)O)O)O)O	IDNDWIAJVZBYCM-MVIOUDGNSA-N	No	-3	238.051	0
6951135	N-Methyl-L-phenylalanine			C10H13NO2	CNC(CC1=CC=CC=C1)C(=O)O	SCIFESDRCALIIM-VIFPVBQESA-N	No	-1.5	179.095	0
102290406	Brij-96			C38H76O11	CCCCCCCCCCCCCCCCCCOCCOCCOCCOC=COCCOCCOCCOCCOCCOCCO	CCFFBDKBLBDIII-OAPYJULQSA-N	No	7.4	708.539	0
223025	28687-81-2			C15H11NO2	C1=CC=C(C=C1)C2C(=O)OC(=N2)C3=CC=CC=C3	IEJPPSMHUUQABK-UHFFFAOYSA-N	No	3.1	237.079	0
637930	FUMARONITRILE			C4H2N2	C(=CC#N)C#N	KYPOHTVBFVELTG-OWOJBTEDSA-N	No	-0.2	78.022	0
66601885	UNII-H6YMB4FH7P			C14H22ClNO2	CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O	HQIRNZOQPUAHHV-NSHDSACASA-N	No	2.8	271.134	0
54712717	Warfarin alcohol		HMDB0140994	C19H18O4	CC(CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O)O	ZUJMMGHIYSAEOU-UHFFFAOYSA-N	No	2.6	310.121	0
6438575	AC1O5PX1			C20H32N2O2	CC=CCCCCCC12CC(C(C1)N=N2)CC=CCCCC(=O)O	PEZZZRQWIOKEBE-PHKBLYBCSA-N	No	4.9	332.246	0
61550	LEAD SELENIDE			PbSe	[Se]=[Pb]	GGYFMLJDMAMTAB-UHFFFAOYSA-N	No	NA	287.893	0
24386	THIONYL CHLORIDE			Cl2OS	O=S(Cl)Cl	FYSNRJHAOHDILO-UHFFFAOYSA-N	No	1.5	117.905	0
6438581	Phomopsin A	C19955		C36H45ClN6O12	CCC(=C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN1C(=O)C2C(OC3=C(C(=CC(=C3)C(C(C(=O)NC(C(=O)N2)C(=C)C)NC)O)Cl)O)(C)CC)C	FAFRRYBYQKPKSY-AJSRVUJESA-N	No	0.3	788.278	0
92796	Silver(I) carbonate			CAg2O3	C(=O)([O-])[O-].[Ag+].[Ag+]	KQTXIZHBFFWWFW-UHFFFAOYSA-L	Yes	NA	275.795	0
90658294	puromycin A			C22H27N7O6	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(=CC4=CC(=C(C=C4)OC)O)N)O	UKSNPQPAROIFBP-NDHCZCPUSA-N	No	0.2	485.202	0
15112	Dimethylcyanamide			C3H6N2	CN(C)C#N	OAGOUCJGXNLJNL-UHFFFAOYSA-N	No	-0.2	70.053	0
119415	cyano(methyl)amine			C2H4N2	CNC#N	MCLITRXWHZUNCQ-UHFFFAOYSA-N	No	0.4	56.037	0
7150	METHYL BENZOATE	C20645	HMDB0033968	C8H8O2	COC(=O)C1=CC=CC=C1	QPJVMBTYPHYUOC-UHFFFAOYSA-N	No	2.1	136.052	0
114793	Demethylphalloin			C34H46N8O10S	CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)O)C)C(C)O	QFBWBPWXLYXNHF-UHFFFAOYSA-N	No	-0.8	758.306	0
6737	2,6-DICHLOROBENZALDEHYDE			C7H4Cl2O	C1=CC(=C(C(=C1)Cl)C=O)Cl	DMIYKWPEFRFTPY-UHFFFAOYSA-N	No	2.6	173.964	0
12309527	3-epi-Digoxigenin			C23H34O5	CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O	SHIBSTMRCDJXLN-DYQFMBOASA-N	No	1.1	390.241	0
12113849	3-keto-digoxigenin		HMDB0060746	C23H32O5	CC12CCC(=O)CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O	POWMMMXVDBMFMP-QPMAGJLNSA-N	No	0.7	388.225	0
16684171	Methoxyethylmercury			C3H8HgO	CC[Hg]OC	CKSCFUVWUMLXTP-UHFFFAOYSA-N	No	NA	262.028	0
12521357	2-Methoxyethylmercury chloride			C3H7ClHgO	COCC[Hg]Cl	VJTAZCKMHINUKO-UHFFFAOYSA-M	No	NA	295.989	0
129673233	8,10-heptadecatrienoic acid			C17H28O2	CCCCCCC=CC=CC=CCCCCC(=O)O	NKFSXTPDCKHIOO-SNUJAXHWSA-N	No	5.8	264.209	0
23676477	B 807-27			C14H16ClNaO3	C1C(O1)(CCCCCC2=CC=C(C=C2)Cl)C(=O)[O-].[Na+]	VMVZSXFXGNJMPW-UHFFFAOYSA-M	Yes	NA	290.069	0
85738	14455-27-7			C12H17ClN4O6	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)N.Cl	VDVXDUOPLKVMMM-UHFFFAOYSA-N	Yes	NA	348.084	0
69118086	dihydroxycholanic acid			C24H40O4	CC(CC(C(=O)O)(O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	NEEIOMGUTSQVRZ-WNOQBHAASA-N	No	6.7	392.293	0
168765	28152-73-0			C20H24N2O3	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)O)O	UXMCFEBDJVHVNH-HOJAQTOUSA-N	No	0.3	340.179	0
94271	Thymine dimer			C10H12N4O4	CC12C(C3C1(C(=O)NC(=O)N3)C)NC(=O)NC2=O	ASJWEHCPLGMOJE-LJMGSBPFSA-N	No	-1.8	252.086	0
5287463	RU78262			C7H7O5P	C1=CC=C(C(=C1)C=O)OP(=O)(O)O	BYNSFVCWJXZPOW-UHFFFAOYSA-N	No	0.1	202.003	0
22933	Propylene glycol dinitrate			C3H6N2O6	CC(CO[N+](=O)[O-])O[N+](=O)[O-]	PSXCGTLGGVDWFU-UHFFFAOYSA-N	No	1.2	166.023	0
8607	Folpet	C18860	HMDB0031792	C9H4Cl3NO2S	C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl	HKIOYBQGHSTUDB-UHFFFAOYSA-N	No	2.8	294.903	0
23500056	3-dimercaptopropanol			C3H8OS2	C(CO)C(S)S	YYKVTJNAMNQKIU-UHFFFAOYSA-N	No	0.6	124.002	0
203968	Of 1701			C15H32I2N2O2	CC1CCCC([N+]1(C)C)C(=O)OCC(C)[N+](C)(C)C.[I-].[I-]	NJTVXGFWOJFAGM-UHFFFAOYSA-L	Yes	NA	526.055	0
6917792	Bisantrene dihydrochloride			C22H24Cl2N8	C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5.Cl.Cl	KINULKKPVJYRON-PVNXHVEDSA-N	Yes	NA	470.15	0
129702953	2,5-diaziridinyl-3,6-biscarboethoxyamino-1,4-benzoquinone			C13H15N3O6	CCOC(=O)N(C1=C(C(=O)C=CC1=O)N2CN2)C(=O)OCC	COVFCSDLBCGJDG-UHFFFAOYSA-N	No	0.9	309.096	0
135822811	isothiouronium bromide			CH5BrN2S	C(=S)([NH3+])N.[Br-]	YHPFSSDMRBEYRJ-UHFFFAOYSA-N	Yes	NA	155.936	0
443984	sulbenicillin sodium	D01489		C16H16N2Na2O7S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	FWRNIJIOFYDBES-HCIBPFAFSA-L	Yes	NA	458.019	0
11954271	ACETOSULFONE SODIUM	D02752		C14H14N3NaO5S2	CC(=O)[N-]S(=O)(=O)C1=C(C=CC(=C1)N)S(=O)(=O)C2=CC=C(C=C2)N.[Na+]	PVGBHEUCHKGFQP-UHFFFAOYSA-M	Yes	NA	391.027	0
71760888	Ergonovine tartrate			C23H29N3O8	CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(C(C(=O)O)O)(C(=O)O)O	VGCBXONYFMDCTE-ISPGWOGHSA-N	Yes	NA	475.195	0
72761	piperazine-2,3-dione			C4H6N2O2	C1CNC(=O)C(=O)N1	JTHRRMFZHSDGNJ-UHFFFAOYSA-N	No	-1	114.043	0
8229	Deaminooxytocin	D07228		C43H65N11O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	GTYWGUNQAMYZPF-UHFFFAOYSA-N	No	-1.8	991.426	0
155765	Furosemide glucuronide			C18H19ClN2O11S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl	RNVHHPUYELVHRE-ZBCYVVTKSA-N	No	0.2	506.04	0
66724	4-Biphenylcarboxylic acid			C13H10O2	C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O	NNJMFJSKMRYHSR-UHFFFAOYSA-N	No	3.5	198.068	0
135403829	Thiolactomycin	C11165		C11H14O2S	CC1=C(C(SC1=O)(C)C=C(C)C=C)O	SYQNUQSGEWNWKV-XUIVZRPNSA-N	No	2.8	210.071	0
4432411	Diphosphoryl chloride			Cl4O3P2	O=P(OP(=O)(Cl)Cl)(Cl)Cl	CNTIXUGILVWVHR-UHFFFAOYSA-N	No	1.9	251.805	0
137872	1-Cyanoethyl radical			C3H4N	C[CH]C#N	VQGISNOMGHCEPX-UHFFFAOYSA-N	No	0.2	54.034	0
51794	METRONIDAZOLE PHOSPHATE	D05017		C6H10N3O6P	CC1=NC=C(N1CCOP(=O)(O)O)[N+](=O)[O-]	GFFOAZOYBIIJHI-UHFFFAOYSA-N	No	-1.5	251.031	0
53393497	Ammonium tetrathiotungstate			H8N2S4W-2	N.N.[SH-].[SH-].S=[W]=S	CCFCMIWYHMKPAO-UHFFFAOYSA-L	Yes	NA	347.908	-2
88101405	UNII-M2U9M12FYT			C22H28O3	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)C(=CC34C)CO	KVINKXWDTJUXKW-LHZXLZLDSA-N	No	3.4	340.204	0
65683	Etiroxate			C18H17I4NO4	CCOC(=O)C(C)(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)N	LWZCMKGGFONJPB-UHFFFAOYSA-N	No	5.5	818.734	0
7911	MALONAMIDE			C3H6N2O2	C(C(=O)N)C(=O)N	WRIRWRKPLXCTFD-UHFFFAOYSA-N	No	-1.8	102.043	0
52921603	TriMan			C38H64N4O28	CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)NC(=O)C)O	UQEBOUGFBLKBSF-MFKWYPGSSA-N	No	-13.7	1024.371	0
167769	UNII-TLI9IPJ342			C10H14CuN5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[O-])[O-].[Cu+2]	WGLPTDWXNJFVTC-MCDZGGTQSA-N	Yes	NA	567.91	0
134826106	Ala-Pro-Tyr-Ala-Val-Glu-Asp-Ile-Cys-Thr-Ala-Lys-Pro-Thr-Asp-Ile-Pro-Val-Asn			C89H141N21O30S	CCC(C)C(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C(C)N	HTDVKGJJKZPUJF-XCZCIRIXSA-N	No	-8.4	2015.987	0
55647	N-Demethylencainide			C21H26N2O2	COC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2CCC3CCCCN3	QLMVRMLCNYDKJN-UHFFFAOYSA-N	No	3.8	338.199	0
24552	FERRIC FLUORIDE			F3Fe	F[Fe](F)F	SHXXPRJOPFJRHA-UHFFFAOYSA-K	No	NA	112.93	0
6443753	Isotachysterol			C28H44O	CC1=C(CC(CC1)O)C=CC2=C3CCC(C3(CCC2)C)C(C)C=CC(C)C(C)C	WHIQZYTVWTZJNO-XASDQFSZSA-N	No	6.9	396.339	0
171831	Org 6997			C13H15Cl2N	C1C2CC3=C(C1C=CC2N)C=CC(=C3)Cl.Cl	AVVSOBGTJTTZKQ-RXVWUEJASA-N	Yes	NA	255.058	0
133691	Bz-Leu-ala-arg-NE			C32H40N6O5	CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)OC1=CC=CC2=CC=CC=C21)NC(=O)C3=CC=CC=C3	NXQMXPNCCPGOKQ-MZBJOSPHSA-N	No	3.9	588.306	0
108121	Bromobenzene-3,4-oxide	C14839	HMDB0060448	C6H5BrO	C1=CC(=CC2C1O2)Br	FVTNDWDQRAAPCD-UHFFFAOYSA-N	No	1.4	171.952	0
14051	Ethambutol HCL	D00878		C10H26Cl2N2O2	CCC(CO)NCCNC(CC)CO.Cl.Cl	AUAHHJJRFHRVPV-BZDVOYDHSA-N	Yes	NA	276.137	0
30602	Methyl clofenapate			C17H17ClO3	CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl	CLJAWWBXVXWHFD-UHFFFAOYSA-N	No	4.7	304.087	0
5464183	Metkephamid acetate	D05007		C31H44N6O8S	CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C(CCSC)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N.CC(=O)O	MCEMSMUXOSFTJG-KBUZRCILSA-N	Yes	NA	660.294	0
12341793	L-alpha-Acetyl-N,N-dinormethadol	C16662		C21H27NO2	CCC(C(CC(C)N)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	FYQILXMAOLDNOY-JXFKEZNVSA-N	No	3.3	325.204	0
89498	21413-25-2			C17H16N2O4S	CCC1(C(=O)NC(=O)N1S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3	HWWVPVUGOLNSEB-UHFFFAOYSA-N	No	2.7	344.083	0
31241	2-Ethylhexanal			C8H16O	CCCCC(CC)C=O	LGYNIFWIKSEESD-UHFFFAOYSA-N	No	2.6	128.12	0
16132281	Thiopeptin			C65H79N17O15S6	CC=C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=S)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C)C(C)C)C(=C5)C(C)O)C)C(C)(C(C)O)O	SRTDKHGZQCTGBY-RVDKCFQWSA-N	No	0.6	1529.427	0
193313	7-Keto-dehydroepiandrosterone			C19H26O3	CC12CCC3C(C1CCC2=O)C(=O)C=C4C3(CCC(C4)O)C	KPRGOTLNGIBVFL-GINZOMEDSA-N	No	2	302.188	0
439503	salicin	C01451	HMDB0003546	C13H18O7	C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O	NGFMICBWJRZIBI-UJPOAAIJSA-N	No	-1.2	286.105	0
40915	LODOXAMIDE ETHYL	D04760		C15H14ClN3O6	CCOC(=O)C(=O)NC1=CC(=CC(=C1Cl)NC(=O)C(=O)OCC)C#N	BNTAPIYHWPPFBW-UHFFFAOYSA-N	No	1.9	367.057	0
12253686	2.6-Dichlorophenylguanidin			C7H7Cl2N3	C1=CC(=C(C(=C1)Cl)N=C(N)N)Cl	FBVLZVUGJGEIEC-UHFFFAOYSA-N	No	1.7	203.002	0
134103	Glycyrrhetinyl-glycine conjugate			C64H96CaN2O10	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)NCC(=O)[O-])C)C)C)C.CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)NCC(=O)[O-])C)C)C)C.[Ca+2]	XSXSLSVYJTZNSQ-IQQKNUHMSA-L	Yes	NA	1092.669	0
129678399	dihydroxyergocalciferol			C28H44O3	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3C(C(CCC3=C)(O)O)O)C	PBIKRVYWNWUSPN-PNRXQWJDSA-N	No	5.5	428.329	0
22796641	Dithioerythriol			C4H10O2S2	C(C(C(CS)S)O)O	LHOLVWOLWSNGKW-DMTCNVIQSA-N	No	-0.4	154.012	0
17806	2827-49-8			C15H30N6	CCN(CC)C1=NC(=NC(=N1)N(CC)CC)N(CC)CC	RLMGHKMNVDBCSB-UHFFFAOYSA-N	No	3.5	294.253	0
522216	1,2,4-Butanetriol trinitrate			C4H7N3O9	C(CO[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-]	RDLIBIDNLZPAQD-UHFFFAOYSA-N	No	1.5	241.018	0
16963	Estrone benzoate			C25H26O3	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	HKUKRSLIEVXDMS-UHFFFAOYSA-N	No	4.9	374.188	0
69824606	Aragest			C24H34O4	CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C	PSGAAPLEWMOORI-UOHNGVEBSA-N	No	4.1	386.246	0
102163299	gamma-Melanotropin			C72H96N20O15S	CC(C)C(C(=NC(CCSC)C(=NCC(=NC(CC1=CN=CN1)C(=NC(CC2=CC=CC=C2)C(=NC(CCCNC(=N)N)C(=NC(CC3=CNC4=CC=CC=C43)C(=NC(CC(=O)O)C(=NC(CCCNC(=N)N)C(=NC(CC5=CC=CC=C5)C(=O)O)O)O)O)O)O)O)O)O)O)N=C(C(CC6=CC=C(C=C6)O)N)O	PMODGWNQRKOJGU-SLNSXFHGSA-N	No	4.3	1512.708	0
100510	82184-73-4			C9H12N4O5	CC(=O)OCCNC(=O)CN1C=CN=C1[N+](=O)[O-]	QDVNGNIGSNAHDS-UHFFFAOYSA-N	No	-0.8	256.081	0
16322	3-CHLOROBIPHENYL			C12H9Cl	C1=CC=C(C=C1)C2=CC(=CC=C2)Cl	NMWSKOLWZZWHPL-UHFFFAOYSA-N	No	4.6	188.039	0
5361090	Oxilorphan	D05299		C20H27NO2	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CC5)C=C(C=C4)O)O	STBZIDOIKQNFCQ-HSALFYBXSA-N	No	3.2	313.204	0
72637	Actinomine			C28H40N6O4	CCN(CC)CCNC(=O)C1=C2C(=C(C=C1)C)OC3=C(C(=O)C(=C(C3=N2)C(=O)NCCN(CC)CC)N)C	KELVHZGFGBRPMQ-UHFFFAOYSA-N	No	2.6	524.311	0
21954272	pyridine dihydrochloride			C5H7Cl2N	C1=CC=NC=C1.Cl.Cl	DRTZAIDVOGUYSP-UHFFFAOYSA-N	Yes	NA	150.996	0
6917866	Oxitropium			C19H26NO4+	CC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C	NVOYVOBDTVTBDX-AGUVMIOSSA-N	No	1.7	332.186	1
34875	oxitropium bromide			C19H26BrNO4	CC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	LCELQERNWLBPSY-UHFFFAOYSA-M	Yes	NA	411.105	0
5486816	2-Ala-leu-enkephalinamide			C29H40N6O6	CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	YPERDMXQKOFCQT-JMBSJVKXSA-N	No	1.1	568.301	0
138861	Vinyloxy radical			C2H3O	C=C[O]	FATAVLOOLIRUNA-UHFFFAOYSA-N	No	0.5	43.018	0
134826122	Tyr-Tyr-Arg-Ala-Asp-Asp-Ala			C38H52N10O14	CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)N	GSNNDTKFPRROLZ-BJNNVSMYSA-N	No	-5	872.366	0
99719	H-Ala-Asp-OH			C7H12N2O5	CC(C(=O)NC(CC(=O)O)C(=O)O)N	XAEWTDMGFGHWFK-IMJSIDKUSA-N	No	-4.1	204.075	0
3081462	Harderoporphyrin		HMDB0000683	C35H36N4O6	CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C	KECOXFKVIHSIBO-UHFFFAOYSA-N	No	3.6	608.263	0
159865	Silver sulfate			Ag2O4S	[O-]S(=O)(=O)[O-].[Ag+].[Ag+]	YPNVIBVEFVRZPJ-UHFFFAOYSA-L	Yes	NA	311.762	0
26484	Trimethidinium			C17H36N2+2	CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C	GPUGLFZXYGTLBI-UHFFFAOYSA-N	No	3.1	268.288	2
23667640	PRORENOATE POTASSIUM	D05640		C23H31KO4	CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4CCC5(CCC(=O)[O-])O)C.[K+]	NLSAMWIBIQWHTK-CZKUEYQYSA-M	Yes	NA	410.186	0
162581	Prorenoate			C23H32O4	CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4CCC5(CCC(=O)O)O)C	OHZWNMVYJJTNKU-VAFIVCJBSA-N	No	2.7	372.23	0
18006077	ethylenediamine dichloride			C2H6Cl2N2	C(C(N)(Cl)Cl)N	HRAKQZOOURMYIY-UHFFFAOYSA-N	No	-0.4	127.991	0
71597315	PtenCl2			C4H8Cl2Pt	[CH2-]CC[CH2-].Cl[Pt+2]Cl	OELYRRFHCIXBPJ-UHFFFAOYSA-L	Yes	NA	320.965	0
3512	Polygris			C17H17ClO6	CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC	DDUHZTYCFQRHIY-UHFFFAOYSA-N	No	2.2	352.071	0
5476	Timepidium			C17H22NOS2+	C[N+]1(CC(CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C	PDYOTUCJOLELJU-UHFFFAOYSA-N	No	3.3	320.114	1
160243	timepidium bromide	C12768		C17H22BrNOS2	C[N+]1(CC(CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C.[Br-]	QTSXMEPZSHLZFF-UHFFFAOYSA-M	Yes	NA	399.033	0
11954230	Levomepromazine hydrochloride	D01520		C19H25ClN2OS	CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C.Cl	ODLGFPIWRAEFAN-PFEQFJNWSA-N	Yes	NA	364.138	0
101139109	11-Deoxycortisol-3-carboxymethyloxime			C23H33NO6	CC12CCC(=NOCC(=O)O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C	NCDJLWDNJONTAS-ZCHXJWQPSA-N	No	2.7	419.231	0
5858	NORETHANDROLONE	D07127		C20H30O2	CCC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O	ZDHCJEIGTNNEMY-XGXHKTLJSA-N	No	3.3	302.225	0
10900	1,2-Dichloroethylene			C2H2Cl2	C(=CCl)Cl	KFUSEUYYWQURPO-UHFFFAOYSA-N	No	1.9	95.953	0
133759	L-Histidine, 1-(2-hydroxypropyl)-			C9H15N3O3	CC(CN1C=C(N=C1)CC(C(=O)O)N)O	VJXBYZHHKKFMSN-XDKWHASVSA-N	No	-3.6	213.111	0
54450436	hydroxypropylhistidine			C9H15N3O3	C1=C(NC=N1)CC(C(=O)O)NCCCO	WUORZOPBCJKPEL-QMMMGPOBSA-N	No	-3.1	213.111	0
54217	Poca			C16H21ClO3	CCOC(=O)C1(CO1)CCCCCC2=CC=C(C=C2)Cl	DNORZUSMZSZZKU-UHFFFAOYSA-N	No	4.4	296.118	0
11247	Thallium(I) acetate			C2H3O2Tl	CC(=O)[O-].[Tl+]	HQOJMTATBXYHNR-UHFFFAOYSA-M	Yes	NA	263.988	0
171434	ST 22 (pharmaceutical)			C10H10N2O2S	C1CSC(=O)C1NC(=O)C2=CN=CC=C2	SGHZROXWLFSFNB-UHFFFAOYSA-N	No	0.2	222.046	0
5225514	Ser-Arg-Val-Ser-Arg-Arg-Ser-Arg			C38H74N20O12	CC(C)C(C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)N	ZLWOQMRVOZVGEB-UHFFFAOYSA-N	No	-11.8	1002.58	0
71213	Moprolol		HMDB0041935	C13H21NO3	CC(C)NCC(COC1=CC=CC=C1OC)O	LFTFGCDECFPSQD-UHFFFAOYSA-N	No	1.7	239.152	0
124842	Mpb-PE			C47H77N2O11P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC1=CC=C(C=C1)N2C(=O)C=CC2=O)OC(=O)CCCCCCCCCCCCC	PMNHFYTYBLGZOI-UHFFFAOYSA-N	No	12	876.526	0
15574941	Azidocillin		HMDB0015685	C16H17N5O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N=[N+]=[N-])C(=O)O)C	ODFHGIPNGIAMDK-NJBDSQKTSA-N	No	2.8	375.1	0
71587048	Azidocillin potassium			C16H16KN5O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N=[N+]=[N-])C(=O)[O-])C.[K+]	BNCKHYBJSCFJOI-YWUHCJSESA-M	Yes	NA	413.056	0
87886	4-Methylumbelliferyl-beta-glucoside			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-YJUJGKJLSA-N	No	-0.8	338.1	0
3221	emorfazone	D01353		C11H17N3O3	CCOC1=C(C=NN(C1=O)C)N2CCOCC2	URJQOOISAKEBKW-UHFFFAOYSA-N	No	0	239.127	0
83133	2-Naphthyl dihydrogen phosphate			C10H9O4P	C1=CC=C2C=C(C=CC2=C1)OP(=O)(O)O	CQTZJAKSNDFPOB-UHFFFAOYSA-N	No	1.8	224.024	0
5283469	1-Monolinolein			C21H38O4	CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O	WECGLUPZRHILCT-HZJYTTRNSA-N	No	5.8	354.277	0
115261	Methyl sterculate			C20H36O2	CCCCCCCCC1=C(C1)CCCCCCCC(=O)OC	CMRNMZJAUFXOQF-UHFFFAOYSA-N	No	6.8	308.272	0
25202397	STERCULATE			C19H33O2-	CCCCCCCCC1=C(C1)CCCCCCCC(=O)[O-]	PQRKPYLNZGDCFH-UHFFFAOYSA-M	No	7.2	293.248	-1
102415670	GB-20			C23H33NO4	CC1CCCC(N1C(=O)C)C2CC3C4CCCCC4(C=C5C3C2(OC5=O)C)O	HYDBLRUWNWXUKL-RPIAKOFXSA-N	No	2.6	387.241	0
47791	Zinc pantothenate			C18H32N2O10Zn	CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Zn+2]	ZAABEEUCMDURSM-UHFFFAOYSA-L	Yes	NA	500.135	0
71307492	Zinc orotate			C10H8N4O8Zn	C1=C(NC(=O)NC1=O)C(=O)O.C1=C(NC(=O)NC1=O)C(=O)O.[Zn]	LUALAXHLCYKCNS-UHFFFAOYSA-N	Yes	NA	375.963	0
129633819	azobenzoic acid			C14H8N2O3	C1=CC(=CC=C1C(=O)C2=C3C=C(C=C2)N=N3)C(=O)O	DYWVXVMVEQHPEX-UHFFFAOYSA-N	No	2.6	252.053	0
65584	Noreximide			C9H9NO2	C1C2C=CC1C3C2C(=O)NC3=O	GPIUUMROPXDNRH-RNGGSSJXSA-N	No	0.1	163.063	0
165306	9-methoxy-2-methyl-7h-furo[3,2-g]chromen-7-one			C13H10O4	CC1=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC	VOZCJCUUGJFHJP-UHFFFAOYSA-N	No	2.3	230.058	0
165305	9-methoxy-2,5-dimethyl-7h-furo[3,2-g]chromen-7-one			C14H12O4	CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2OC)C	NNTIRPYJIMTMLG-UHFFFAOYSA-N	No	2.6	244.074	0
68875	Carprazidil			C12H13N5O4	COC(=O)NC1=CC(=NC2=NC(=O)ON12)N3CCC=CC3	LIQCCUFOYBAGQT-UHFFFAOYSA-N	No	0.2	291.097	0
5281304	BRUCEANTIN	C08749		C28H36O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O	IRQXZTBHNKVIRL-GOTQHHPNSA-N	No	1.7	548.226	0
146363	Diprosalic			C35H43FO10	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC.C1=CC=C(C(=C1)C(=O)O)O	MRZWGGPHYUTCNW-XEMJQECLSA-N	Yes	NA	642.284	0
135441757	5-HYDROXYQUINOLINE			C9H7NO	C1=CC2=C(C=CC=N2)C(=C1)O	GYESAYHWISMZOK-UHFFFAOYSA-N	No	2.3	145.053	0
68680	Tocofibrate			C39H59ClO4	CC1=C2C(=C(C(=C1C)OC(=O)C(C)(C)OC3=CC=C(C=C3)Cl)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	VPRFDABTJNLKKR-XHZSPPMBSA-N	No	13.7	626.41	0
7274	ALLYL METHACRYLATE			C7H10O2	CC(=C)C(=O)OCC=C	FBCQUCJYYPMKRO-UHFFFAOYSA-N	No	1.7	126.068	0
135416532	6-Methylpterine			C7H7N5O	CC1=CN=C2C(=N1)C(=O)NC(=N2)N	UDOGNMDURIJYQC-UHFFFAOYSA-N	No	-1	177.065	0
151978	Damvar			C9H13N3O4	C(CCC(=O)O)CC1=C(N=C(NC1=O)N)O	QKBPGLUICBUYJE-UHFFFAOYSA-N	No	-0.8	227.091	0
278389	5-hydroxypicolinaldehyde			C6H5NO2	C1=CC(=NC=C1O)C=O	HSODMUBHOXGNNQ-UHFFFAOYSA-N	No	0.3	123.032	0
135453292	5-HP			C7H8N4OS	C1=CC(=NC=C1O)C=NNC(=S)N	LJHGXGDHNOZLFT-XCVCLJGOSA-N	No	1	196.042	0
64937	Supristol			C25H31N7O6S	CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	QSCDJPXGCZNSNJ-UHFFFAOYSA-N	Yes	NA	557.206	0
92124	D-Ethionine			C6H13NO2S	CCSCCC(C(=O)O)N	GGLZPLKKBSSKCX-RXMQYKEDSA-N	No	-1.5	163.067	0
40320	2-Amino-5-benzoylbenzimidazole		HMDB0060711	C14H11N3O	C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N=C(N3)N	GPMHHSJZGVOEFS-UHFFFAOYSA-N	No	2.6	237.09	0
303525	1H-benzimidazol-2-yl(phenyl)methanone			C14H10N2O	C1=CC=C(C=C1)C(=O)C2=NC3=CC=CC=C3N2	RZMKWQVADPIKCJ-UHFFFAOYSA-N	No	2.9	222.079	0
134128	Carbocysteine-lysine			C11H21N3O5S	C(CCN)CC(C(=O)O)NC(=O)C(CSCC(=O)O)N	ZXFWVUHYOBPQHY-YUMQZZPRSA-N	No	-5.9	307.12	0
135426831	Oosporein			C14H10O8	CC1=C(C(=O)C(=C(C1=O)O)C2=C(C(=O)C(=C(C2=O)O)C)O)O	DHMPJEGFPQTNFX-UHFFFAOYSA-N	No	0	306.038	0
128848	Benoxaprofen glucuronide			C22H20ClNO9	CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O	FMHXTOVNUBYPFK-OLHZERTASA-N	No	2.5	477.083	0
6438412	Rifamycin PR 14			C43H54N2O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2C(=C(N5C)C)C(=O)C)O)C	MVODEXRQKZLCBL-OIURLYNQSA-N	No	6	790.368	0
433181	Marcfortine A			C28H35N3O4	CC1(C=COC2=C(O1)C=CC3=C2NC(=O)C34CC56CN7CCCCC7(CC5C4(C)C)C(=O)N6C)C	KYKUTNUWXQVSSU-UHFFFAOYSA-N	No	2.8	477.263	0
13010	2,3-DIMETHYLMALEIC ANHYDRIDE			C6H6O3	CC1=C(C(=O)OC1=O)C	MFGALGYVFGDXIX-UHFFFAOYSA-N	No	0.6	126.032	0
44557	Iosulamide			C28H28I6N4O10S	CCN(C1=C(C(=C(C(=C1I)NC(=O)CCS(=O)(=O)CCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)N(CC)C(=O)C)I)I)C(=O)O)I)C(=O)C	OZKKEKFKXIOSIV-UHFFFAOYSA-N	No	3.6	1373.579	0
6941	2-IODOBENZOIC ACID			C7H5IO2	C1=CC=C(C(=C1)C(=O)O)I	CJNZAXGUTKBIHP-UHFFFAOYSA-N	No	2.4	247.933	0
204484	Propylphosphonic acid			C3H9O3P	CCCP(=O)(O)O	NSETWVJZUWGCKE-UHFFFAOYSA-N	No	-0.7	124.029	0
9410	Apomorphine hydrochloride			C17H18ClNO2	CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O.Cl	SKYZYDSNJIOXRL-BTQNPOSSSA-N	Yes	NA	303.103	0
5577	trimethobenzamide	"C07178;D08643"	HMDB0014800	C21H28N2O5	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	FEZBIKUBAYAZIU-UHFFFAOYSA-N	No	2.3	388.2	0
1615208	Propylthiourea			C4H10N2S	CCCNC(=S)N	UHGKYJXJYJWDAM-UHFFFAOYSA-N	No	0.5	118.056	0
23687810	Sodium nicotinate			C6H4NNaO2	C1=CC(=CN=C1)C(=O)[O-].[Na+]	KFLRWGSAMLBHBV-UHFFFAOYSA-M	Yes	NA	145.014	0
25315	TOFENACIN		HMDB0060632	C17H21NO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCNC	PNYKGCPSFKLFKA-UHFFFAOYSA-N	No	3.3	255.162	0
194061	2,3-Dibutanoylthiopropyl butanoate			C15H26O4S2	CCCC(=O)OCC(CSC(=O)CCC)SC(=O)CCC	NHBKXEKEPDILRR-UHFFFAOYSA-N	No	3.5	334.127	0
81659	3-(Ethylthio)propanoic acid			C5H10O2S	CCSCCC(=O)O	MSFAOLUZTRRBJG-UHFFFAOYSA-N	No	0.7	134.04	0
135409347	L-Alanosine			C3H7N3O4	C(C(C(=O)O)N)[N+](=NO)[O-]	ZGNLFUXWZJGETL-YUSKDDKASA-N	No	-3.8	149.044	0
54681516	Antlermicin A			C67H96N2O24	CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C(CC(=CC45C(=O)C(=C3O)C(=O)O5)C=O)O)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)[N+](=O)[O-])C)C)OC7CC(C(C(O7)C)OC(=O)C)OC8CCC(C(O8)C)OC9CC(C(C(O9)C)OC1CCC(C(O1)C)O)O)C	QJHKLHNBQRGOCT-QRKDYCPOSA-N	No	6	1312.635	0
152917	1H-Imidazole-4-carboxamide			C4H5N3O	C1=C(NC=N1)C(=O)N	ZBNZAJFNDPPMDT-UHFFFAOYSA-N	No	-0.7	111.043	0
3035652	1-Myristoyl-2-(2-azido-4-nitrobenzoyl)phosphatidylcholine			C40H71N6O10P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNC1=C(C=C(C=C1)[N+](=O)[O-])N=[N+]=[N-]	JBBYCBXVYZDRPE-PSXMRANNSA-N	No	11.7	826.497	0
129677966	serine thiol			C3H7NO3S	C(C(C(=O)OS)N)O	WDYJQDSQUSHIQI-UHFFFAOYSA-N	No	-1	137.015	0
151021	N-Benzoyl-L-tyrosine			C16H15NO4	C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O	KUUUDPTUEOKITK-AWEZNQCLSA-N	No	1	285.1	0
77033	3483-82-7			C18H19NO4	CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2	SRLROPAFMUDDRC-INIZCTEOSA-N	No	2.4	313.131	0
23703815	CETABEN SODIUM	D03447		C23H38NNaO2	CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)[O-].[Na+]	RIEGDRWQKNITRV-UHFFFAOYSA-M	Yes	NA	383.28	0
9926336	Santal		HMDB0033760	C16H12O6	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O	OEYQBKYISMRWQB-UHFFFAOYSA-N	No	2.6	300.063	0
196122	tribenoside			C29H34O6	CCOC1C(C(C(O1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O	ULLNJSBQMBKOJH-VIVFLBMVSA-N	No	3.9	478.236	0
213966	Sydnone, 3-morpholino-			C6H9N3O3	C1COCCN1[N+]2=NOC(=C2)[O-]	SNYYAQOZQVWIDC-UHFFFAOYSA-N	No	1.3	171.064	0
65796	Nictindole			C17H16N2O	CC(C)C1=C(C2=CC=CC=C2N1)C(=O)C3=CN=CC=C3	SOOXXPIIPHUERK-UHFFFAOYSA-N	No	3.5	264.126	0
159736	Bilivistan			C32H44I6N4O17	CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I	HHFDMOXEMINUNX-VRWDCWMNSA-N	Yes	NA	1517.697	0
71306418	GAMMA-AMANITIN			C39H54N10O13S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O	WVHGJJRMKGDTEC-DYTWYUBMSA-N	No	-3.4	902.359	0
30667	Lofexidine hydrochloride	D04765		C11H13Cl3N2O	CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl	DWWHMKBNNNZGHF-UHFFFAOYSA-N	Yes	NA	294.009	0
164549	UNII-3750YH4NM7			C32H34CaN4O10S2	CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[Ca+2]	NPTZOUGIOYWQFI-ANPZCEIESA-L	Yes	NA	738.134	0
46174101	Phenoxymethylpenicillin calcium	D08360		C32H42CaN4O14S2	CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.O.O.O.O.[Ca+2]	DXVIKKAOYXBYHD-CJHXQPGBSA-L	Yes	NA	810.176	0
411885	Tubocurare			C38H44N2O6+2	C[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC)C	PXXYOLIWFSWZNP-UHFFFAOYSA-P	No	6	624.32	2
4327536	Cellulose hydroxyethylate			C36H70O19	CC(COCC1C(C(C(C(O1)OC2C(OC(C(C2OCC(C)O)OCC(C)O)OCC(C)O)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)O	DFJVHKAPIXJTSC-UHFFFAOYSA-N	No	-3	806.451	0
5284429	Nickel(II) sulfate hexahydrate			H12NiO10S	O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2]	RRIWRJBSCGCBID-UHFFFAOYSA-L	Yes	NA	261.95	0
217252	Hydroxymethylclenbuterol			C12H18Cl2N2O2	CC(C)(CO)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O	BWURCANZQUYPLR-UHFFFAOYSA-N	No	1.1	292.075	0
23677938	Diumide-K continus			C12H11Cl2KN2O5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl.[Cl-].[K+]	OBQXJHXAVCXBHK-UHFFFAOYSA-M	Yes	NA	403.94	0
21144268	NSC67617			C13H20ClN5O	CC1CCC(O1)N2C=NC3=C2N=CN=C3[N+](C)(C)C.[Cl-]	AJFNWBWYJCQOFG-UHFFFAOYSA-M	Yes	NA	297.136	0
135403802	HEMATEIN			C16H12O6	C1C2=CC(=C(C=C2C3=C4C=CC(=O)C(=C4OCC31O)O)O)O	HNNSUZPWERIYIL-UHFFFAOYSA-N	No	-0.1	300.063	0
220861	Strophanthin K			C36H54O14	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)CO)O)O)O	FHIREUBIEIPPMC-UHFFFAOYSA-N	No	-0.8	710.351	0
112184	Hydroxybenzylpindolol			C21H26N2O3	CC(C)(CC1=CC=C(C=C1)O)NCC(COC2=CC=CC3=C2C=CN3)O	CSBHABXERVDLKA-UHFFFAOYSA-N	No	3.2	354.194	0
2794615	amidinophenylalanine			C10H13N3O2	C1=CC=C(C=C1)CC(C(=O)O)N=C(N)N	MVTHUEOHHHQQKY-QMMMGPOBSA-N	No	0.4	207.101	0
137217030	arabinofuranosylhypoxanthine			C10H12N4O5	C1=NC2=C(N1)C(=O)NC(=N2)C3C(C(C(O3)CO)O)O	VSYDQMYGYZGSMT-ZCJUSREXSA-N	No	-2.1	268.081	0
173407	75308-65-5			C18H32N4O	CC1=CC(=NC(=C1)N(CCN(C(C)C)C(C)C)C(=O)N(C)C)C	GBZXIZORJXALPF-UHFFFAOYSA-N	No	3	320.258	0
151573	Angium			C16H24ClNO2	CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O.Cl	KJBONRGCLLBWCJ-UHFFFAOYSA-N	Yes	NA	297.15	0
162836	1'-Hydroxybufuralol			C16H23NO3	CC(C1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O)O	GTYMTYBCXVOBBB-UHFFFAOYSA-N	No	2.2	277.168	0
14957	Antimycin A			C28H40N2O9	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	UIFFUZWRFRDZJC-SBOOETFBSA-N	No	5.3	548.273	0
134611617	Loxosceles reclusa			C172H267N47O53S2	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(CC3=CN=CN3)NC(=O)CNC(=O)C(CCSC)NC(=O)C(C(C)CC)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(C)N	TZURDPUOLIGSAF-VCEOMORVSA-N	No	-12.8	3903.912	0
1561	HQNO	C04284		C16H21NO2	CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O	ICTVCUOZYWNYHM-UHFFFAOYSA-N	No	4.5	259.157	0
3032282	AC1MHTUX			C40H81NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	KILNVBDSWZSGLL-LHEWISCISA-O	No	13.5	734.57	1
133547	4'-Hydroxymethohexital			C14H18N2O4	CC(C#CC(C)O)C1(C(=O)NC(=O)N(C1=O)C)CC=C	MTMBJMKMFXBBIP-UHFFFAOYSA-N	No	1	278.127	0
138950	1,4-Cycloheptadiene			C7H10	C1CC=CCC=C1	HQGYGGZHZWXFSI-UHFFFAOYSA-N	No	2.9	94.078	0
9370	2,6-Diiodo-4-nitrophenol	C18393		C6H3I2NO3	C1=C(C=C(C(=C1I)O)I)[N+](=O)[O-]	UVGTXNPVQOQFQW-UHFFFAOYSA-N	No	2.1	390.82	0
35378	Clanobutin	D07708		C18H18ClNO4	COC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)C2=CC=C(C=C2)Cl	VUPBWNXFSDRWJE-UHFFFAOYSA-N	No	2.7	347.092	0
439337	Valeryl CoA		HMDB0013037	C26H44N7O17P3S	CCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	RXUATCUKICAIOA-TVCSPYKZSA-N	No	-4.2	851.173	0
7023107	Glycyl-L-histidine			C8H12N4O3	C1=C(NC=N1)CC(C(=O)O)NC(=O)CN	YIWFXZNIBQBFHR-LURJTMIESA-N	No	-3.9	212.091	0
97396	Gly-his-gly			C10H15N5O4	C1=C(NC=N1)CC(C(=O)NCC(=O)O)NC(=O)CN	ADZGCWWDPFDHCY-ZETCQYMHSA-N	No	-4.5	269.112	0
125677	HW-165			C13H18BrNO	C1CC2C(CCC3=C2C=CC=C3O)NC1.Br	BRYNSDAELQECAI-MHDYBILJSA-N	Yes	NA	283.057	0
3080904	Estrofem			C36H48O5	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O	YUSCRGFYKCAQHE-HQFNMCNFSA-N	Yes	NA	560.35	0
12264986	2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-phenyl-, ethyl ester			C18H18O3	CCOC(=O)C1CCC2=C(O1)C=CC(=C2)C3=CC=CC=C3	QLDHPUGESVIZHK-UHFFFAOYSA-N	No	4.2	282.126	0
12264985	ethyl 6-cyclohexylchroman-2-carboxylate			C18H24O3	CCOC(=O)C1CCC2=C(O1)C=CC(=C2)C3CCCCC3	JCLQGSYIUAMKQM-UHFFFAOYSA-N	No	5.1	288.173	0
84042	5-Phenyl-2,4-oxazolidinedione			C9H7NO3	C1=CC=C(C=C1)C2C(=O)NC(=O)O2	SBYYYVAMWBVIIX-UHFFFAOYSA-N	No	1.1	177.043	0
9786	TRIPHENYLTIN FLUORIDE			C18H15FSn	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)F	JBYRKMGOSFMHRL-UHFFFAOYSA-M	No	NA	370.018	0
5353348	5-Hete			C20H32O3	CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O	KGIJOOYOSFUGPC-SSTLJLGOSA-N	No	5.2	320.235	0
79803	1-Pyrroline	C15668	"HMDB0012497;HMDB0060246"	C4H7N	C1CC=NC1	ZVJHJDDKYZXRJI-UHFFFAOYSA-N	No	-0.3	69.058	0
51036	7-N-(p-Hydroxyphenyl)-mitomycin C			C21H22N4O6	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)NC5=CC=C(C=C5)O	HNTGDFCASLOZEZ-QHLODZMVSA-N	No	0.9	426.154	0
172548	Cystinylglycine			C8H15N3O5S2	C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)O)N	ZHRLECIZINSPKL-WHFBIAKZSA-N	No	-6.9	297.045	0
96212	1,2-Ethanediol, 1,2-bis(6-methylpyridyl)-			C14H16N2O2	CC1=NC(=CC=C1)C(C(C2=CC=CC(=N2)C)O)O	BQACYHPDFUQUCV-UHFFFAOYSA-N	No	0.6	244.121	0
616324	Tetrahydrocannabidiol			C21H34O2	CCCCCC1=CC(=C(C(=C1)O)C2CC(CCC2C(C)C)C)O	LXIXAVCVBZBXIY-UHFFFAOYSA-N	No	7.5	318.256	0
8275	TALBUTAL	D06887		C11H16N2O3	CCC(C)C1(C(=O)NC(=O)NC1=O)CC=C	BJVVMKUXKQHWJK-UHFFFAOYSA-N	No	1.4	224.116	0
31116	Ergocristine	C09164		C35H39N5O5	CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C	HEFIYUQVAZFDEE-MKTPKCENSA-N	No	3	609.295	0
134459	3-Hydroxyvalproic acid	C16651	HMDB0013899	C8H16O3	CCCC(C(CC)O)C(=O)O	LLPFTSMZBSRZDV-UHFFFAOYSA-N	No	1.5	160.11	0
134467	4-Hydroxyvalproic acid	C16649	HMDB0013900	C8H16O3	CCCC(CC(C)O)C(=O)O	OASKNPCLIHUTTL-UHFFFAOYSA-N	No	1.3	160.11	0
8885	octyl hydrogen sulfate			C8H18O4S	CCCCCCCCOS(=O)(=O)O	UZZYXUGECOQHPU-UHFFFAOYSA-N	No	2.6	210.093	0
15938972	coenzyme II			C21H25N7O17P3-3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)([O-])[O-])O)O)O)C(=O)N	XJLXINKUBYWONI-NNYOXOHSSA-K	No	-7.3	740.052	-3
15041	Pentachlorophenol acetate			C8H3Cl5O2	CC(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl	RRYATXLRCBOQTJ-UHFFFAOYSA-N	No	4.8	307.855	0
69094	2,4,6-Tribromophenyl acetate			C8H5Br3O2	CC(=O)OC1=C(C=C(C=C1Br)Br)Br	SLENHFBXWIEZCY-UHFFFAOYSA-N	No	3.9	371.782	0
6434144	PYRANTEL TARTRATE	D05657		C15H20N2O6S	CN1CCCN=C1C=CC2=CC=CS2.C(C(C(=O)O)O)(C(=O)O)O	VWRCYAZJKNPEQR-NIEARKAZSA-N	Yes	NA	356.104	0
21119841	6-Chloro-6-deoxy-D-glucose			C6H11ClO5	C(C(C(C(C(C=O)O)O)O)O)Cl	ZHVNVPHMOCWHHO-JGWLITMVSA-N	No	-1.7	198.03	0
88890	21409-26-7			C19H24N2	C1CN(CCC1NC2=CC=CC=C2)CCC3=CC=CC=C3	ZCMDXDQUYIWEKB-UHFFFAOYSA-N	No	4.5	280.194	0
62324	Propionyl chloride			C3H5ClO	CCC(=O)Cl	RZWZRACFZGVKFM-UHFFFAOYSA-N	No	1.2	92.003	0
92755	1-Bromoperfluorohexane			C6BrF13	C(C(C(C(F)(F)Br)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F	JTYRBFORUCBNHJ-UHFFFAOYSA-N	No	5.6	397.898	0
237837	NSC41726			C24H33NO6	CCN1CC2(C(CC(C34C2C(C(C31)C5=CC=C(C(=O)C=C5C4)O)OC)OC)O)COC	WLIRRHCFWWDODL-UHFFFAOYSA-N	No	0.3	431.231	0
65272	2-Oxothiazolidine-4-carboxylic acid			C4H5NO3S	C1C(NC(=O)S1)C(=O)O	BMLMGCPTLHPWPY-UHFFFAOYSA-N	No	-0.1	146.999	0
125211	1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-6-methyl-3-(1-methyl-4-phenylbutoxy)-			C25H33NO3	CC1C2CCC(CC2C3=C(C=C(C=C3N1)OC(C)CCCC4=CC=CC=C4)O)O	YPYQDMBJZJZFQL-UHFFFAOYSA-N	No	5.4	395.246	0
129649922	glucuronic acid sulfate			C6H10O10S	C1(C(C(OC(C1O)O)C(=O)OS(=O)(=O)O)O)O	FHYMOZUISUDMFQ-UHFFFAOYSA-N	No	-2.9	273.999	0
171674	Pirbuterol acetate	D00686		C14H24N2O5	CC(=O)O.CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O	QSXMZJGGEWYVCN-UHFFFAOYSA-N	Yes	NA	300.169	0
19707	2,3-HEXANEDIONE		HMDB0031491	C6H10O2	CCCC(=O)C(=O)C	MWVFCEVNXHTDNF-UHFFFAOYSA-N	No	0.4	114.068	0
87373632	Boc-leu-ser-thr-arg-mca			C34H52N8O10	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C	ZJNWKMRGENOMCV-ZDLOCFOUSA-N	No	-0.2	732.381	0
8766	Diphenyl sulfide			C12H10S	C1=CC=C(C=C1)SC2=CC=CC=C2	LTYMSROWYAPPGB-UHFFFAOYSA-N	No	4.5	186.05	0
23493	Nitrosocarbaryl			C12H10N2O3	CN(C(=O)OC1=CC=CC2=CC=CC=C21)N=O	FFSXTYIBUNXZMF-UHFFFAOYSA-N	No	2.8	230.069	0
25293	Clofluperol			C22H22ClF4NO2	C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F	LZFSKNPPWIFMFL-UHFFFAOYSA-N	No	4.1	443.128	0
120108	Clidanac	D01330		C16H19ClO2	C1CCC(CC1)C2=C(C=C3C(CCC3=C2)C(=O)O)Cl	OIRAEJWYWSAQNG-UHFFFAOYSA-N	No	5	278.107	0
95562	2-Amino-5-hydroxypentanoic acid		HMDB0031658	C5H11NO3	C(CC(C(=O)O)N)CO	CZWARROQQFCFJB-UHFFFAOYSA-N	No	-4.2	133.074	0
164717	Potassium Succinate			C4H4K2O4	C(CC(=O)[O-])C(=O)[O-].[K+].[K+]	CVOQYKPWIVSMDC-UHFFFAOYSA-L	Yes	NA	193.938	0
135450599	anhydroleucovorin		HMDB0001354	C20H21N7O6	C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)[O-]	MEANFMOQMXYMCT-OLZOCXBDSA-N	No	-1	455.155	0
58122352	2-one			C25H26FN3O2	CC1=CN(C=N1)C2=C(C=C(C=C2)C=C3CCCN(C3=O)C(C)C4=CC=C(C=C4)F)OC	PUOAETJYKQITMO-FYJGNVAPSA-N	No	4.3	419.201	0
69550	Acefylline			C9H10N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O	HCYFGRCYSCXKNQ-UHFFFAOYSA-N	No	-0.8	238.07	0
101869934	Gastrin 13			C74H99N15O26S	CC(C)CC(C(=NC(CCC(=O)O)C(=NC(CCC(=O)O)C(=NC(CCC(=O)O)C(=NC(CCC(=O)O)C(=NC(CCC(=O)O)C(=NC(C)C(=NC(CC1=CC=C(C=C1)O)C(=NCC(=NC(CC2=CNC3=CC=CC=C32)C(=NC(CCSC)C(=NC(CC(=O)O)C(=NC(CC4=CC=CC=C4)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)N	HRSUIUNCTPSRLR-SOLHVGTRSA-N	No	3.1	1645.661	0
173272	Bpc 151			C8H17ClN6	CC1=NN(C(C1)(C)C)C(=N)N=C(N)N.Cl	DJUHZYIVUZPLRT-UHFFFAOYSA-N	Yes	NA	232.12	0
5280881	prostaglandin B2	C05954		C20H30O4	CCCCCC(C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O	PRFXRIUZNKLRHM-HKVRTXJWSA-N	No	3.3	334.214	0
14330722	Chinoin 137			C61H86ClNO39	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O.C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O	NQFPSOQXUDGJNV-ZQOBQRRWSA-N	Yes	NA	1491.447	0
167909	2,4-Dinitrophenolate			C6H3N2O5-	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-]	UFBJCMHMOXMLKC-UHFFFAOYSA-M	No	1.8	183.004	-1
54682951	SUDOXICAM	D05937		C13H11N3O4S2	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=CS3	SYCHUQUJURZQMO-UHFFFAOYSA-N	No	1.6	337.019	0
161840	Diethylcarbamazine N-oxide		HMDB0060817	C10H21N3O2	CCN(CC)C(=O)N1CC[N+](CC1)(C)[O-]	KAJAFGMERLXELG-UHFFFAOYSA-N	No	-0.3	215.163	0
16682942	Agrosol			C3H6HgN4	C[Hg]N=C(N)NC#N	JVJUWCMBRUMDDQ-UHFFFAOYSA-N	No	NA	300.03	0
20435642	3-hydroxy-1,4-benzodiazepine			C9H8N2O	C1=CC=C2C(=C1)C=NC(=CN2)O	RFCIQRONWHKMIR-UHFFFAOYSA-N	No	1.1	160.064	0
129717296	l-lactate carbon			C13H20O12	CC(C(=O)OC(OC(=O)C(C)O)(OC(=O)C(C)O)OC(=O)C(C)O)O	CWIQNOUWIIHTHF-XAMCCFCMSA-N	No	-1	368.095	0
170748	5-Hydroxyhexanoic acid		HMDB0000525	C6H12O3	CC(CCCC(=O)O)O	YDCRNMJQROAWFT-UHFFFAOYSA-N	No	0.2	132.079	0
18325	2,4,5-T PGBEE			C15H19Cl3O4	CCCCOC(C)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl	OFYUBGDUYQVZHD-UHFFFAOYSA-N	No	5.2	368.035	0
6107844	Bromfenvinphos-methyl			C10H10BrCl2O4P	COP(=O)(OC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl	LOOAGTDYKNUDBZ-UXBLZVDNSA-N	No	2.4	373.888	0
72610	Peganine			C11H12N2O	C1CN2CC3=CC=CC=C3N=C2C1O	YIICVSCAKJMMDJ-UHFFFAOYSA-N	No	0.4	188.095	0
6492	DICYCLOPENTADIENE	C14411		C10H12	C1C=CC2C1C3CC2C=C3	HECLRDQVFMWTQS-UHFFFAOYSA-N	No	2.5	132.094	0
9577125	Testosterone oxime			C19H29NO2	CC12CCC3C(C1CCC2O)CCC4=CC(=NO)CCC34C	CCDNGLFWWXCDAW-XWSYPYPCSA-N	No	3.6	303.22	0
129681963	n-allyl-clonidine			C12H13Cl2N3	C=CCN1CCN=C1NC2=C(C=CC=C2Cl)Cl	WJMFZBWYUKYJAU-UHFFFAOYSA-N	No	2.7	269.049	0
54338	ANTIPYRENE			C3H9N4OPS2	CP(=O)(NC#SN)NS#CN	PFUBNEPBFNQEHV-UHFFFAOYSA-N	No	1.7	211.996	0
22386	2-PENTANOL		HMDB0031599	C5H12O	CCCC(C)O	JYVLIDXNZAXMDK-UHFFFAOYSA-N	No	1.2	88.089	0
22840776	25-Hydroperoxycholesterol			C27H46O3	CC(CCCC(C)(C)OO)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	FZVXWFMQTLWIDC-ZHHJOTBYSA-N	No	6.8	418.345	0
160638	Estriol-3-glucuronide		HMDB0010335	C24H32O9	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	UZKIAJMSMKLBQE-WTSDUJKYSA-N	No	0.9	464.205	0
10219853	Borax Anhydrous			B4Na2O7	B1(OB2OB(OB(O1)O2)[O-])[O-].[Na+].[Na+]	UQGFMSUEHSUPRD-UHFFFAOYSA-N	Yes	NA	201.981	0
158727	84930-24-5			C8H11ClN4O4	C1CC(=O)N(C(=O)C1)NC(=O)N(CCCl)N=O	WVHUVJATJXAIJK-UHFFFAOYSA-N	No	-0.1	262.047	0
14367963	3'-Sialyl-N-acetyllactosamine			C25H42N2O19	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)O	GVXWGQLSDZJHFY-DIZWBPKDSA-N	No	-7.2	674.238	0
54602908	NSC123019			C22H29Cl3N2	C1CC(CCC1CNCC2=CC=CC=C2Cl)CNCC3=CC=CC=C3Cl.Cl	LQQACHJPSRGDBL-UHFFFAOYSA-N	Yes	NA	426.14	0
169787	Bucumolol			C17H23NO4	CC1=C2C=CC(=O)OC2=C(C=C1)OCC(CNC(C)(C)C)O	CIJVBYRUFLGDHY-UHFFFAOYSA-N	No	2.2	305.163	0
41782	ARILDONE	D02984		C20H29ClO4	CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)OC)Cl)C(=O)CC	DIXRMZGIJNJUGL-UHFFFAOYSA-N	No	5.2	368.175	0
301	chlorohydroquinone	C06601		C6H5ClO2	C1=CC(=C(C=C1O)Cl)O	AJPXTSMULZANCB-UHFFFAOYSA-N	No	1.4	143.998	0
163116	5-Desmethylranitidine			C12H20N4O3S	CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC	WZLBVRXZNDXPPW-UHFFFAOYSA-N	No	-0.2	300.126	0
1549029	fusarate			C10H12NO2-	CCCCC1=CN=C(C=C1)C(=O)[O-]	DGMPVYSXXIOGJY-UHFFFAOYSA-M	No	3.2	178.087	-1
5282324	Leucomycin a5	C14058		C39H65NO14	CCCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(C=CC=CCC(OC(=O)CC(C3OC)O)C)O)C)CC=O)C)C	JZVYPSLDMXOITF-MJRCUCNNSA-N	No	1.9	771.441	0
24321	Tribenzylamine			C21H21N	C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC3=CC=CC=C3	MXHTZQSKTCCMFG-UHFFFAOYSA-N	No	4.7	287.167	0
5459796	Juvenile hormone II	C04867		C17H28O3	CCC1(C(O1)CCC(=CCCC(=CC(=O)OC)C)C)C	CPVQJXZBSGXTGJ-TZDLBHCHSA-N	No	4.5	280.204	0
101973343	33430-62-5			C10H13N2Na2O8P	CC1=CN(C(=O)N=C1[O-])C2CC(C(O2)COP(=O)(O)[O-])O.[Na+].[Na+]	AGSQMPPRYZYDFV-ZJWYQBPBSA-L	Yes	NA	366.02	0
3000346	L-Thymidine			C10H14N2O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O	IQFYYKKMVGJFEH-GJMOJQLCSA-N	No	-1.2	242.09	0
2778037	355-86-2			C15H9F24O4P	C(C(C(C(C(F)F)(F)F)(F)F)(F)F)OP(=O)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F	BSOLVVCARHZLMT-UHFFFAOYSA-N	No	8.1	739.986	0
122284	Tibirox			C26H32N8O6S	COCCOC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC.C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	PPXANLXEDCDBRB-UHFFFAOYSA-N	Yes	NA	584.217	0
10704177	129253-02-7			C13H20N2O	CCC(C)C(C(=O)NCC1=CC=CC=C1)N	QCNUBIUWWWTVLZ-JQWIXIFHSA-N	No	1.8	220.158	0
119049	Janus green			C26H23ClN6	CN(C)C1=CC=C(C=C1)N=NC2=CC3=C(C=C2)N=C4C=CC(=CC4=[N+]3C5=CC=CC=C5)N.[Cl-]	VZCCTDLWCKUBGD-UHFFFAOYSA-N	Yes	NA	454.167	0
135436548	Homofolic acid			C20H21N7O6	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCCC2=CN=C3C(=N2)C(=O)NC(=N3)N	QXARTGUOGAZGKO-ZDUSSCGKSA-N	No	-0.6	455.155	0
135565858	Tetrahydrohomofolic acid			C20H25N7O6	C1C(NC2=C(N1)N=C(NC2=O)N)CCNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	SVEJTXIHPDUQLZ-ABLWVSNPSA-N	No	-0.3	459.187	0
19236	CYCLIC CMP	C00941		C9H12N3O7P	C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O	WCPTXJJVVDAEMW-XVFCMESISA-N	No	-3.3	305.041	0
14707	PHENAZOCINE			C22H27NO	CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O	ZQHYKVKNPWDQSL-UHFFFAOYSA-N	No	3.8	321.209	0
159647	3-(6-Chloro-3-methyl-1H-inden-2-yl)pyridine			C15H12ClN	CC1=C(CC2=C1C=CC(=C2)Cl)C3=CN=CC=C3	STLUNQZEUDXBQE-UHFFFAOYSA-N	No	3.4	241.066	0
174770	HPA 23			H4NNaOSbW+3	[NH4+].[O-2].[Na+].[Sb+3].[W]	VFBJEDFCUUCMBQ-UHFFFAOYSA-O	Yes	NA	361.874	3
73427349	nLc6Cer			C60H105N3O33	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O)NC(=O)C)O	VSLUUOTXHBNIGP-UIOYYAOESA-N	No	-5.7	1395.663	0
135562701	(6as,9r,9ar)-8-(2-amino-6-oxo-3,6-dihydro-7h-purin-7-yl)-9-hydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione			C22H17N5O8	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C(C(OC5OC4=C1)N6C=NC7=C6C(=O)NC(=N7)N)O	XIOUDSNTNJNQQG-MHKTTXRSSA-N	No	-0.9	479.108	0
3084396	23256-42-0	D08644		C17H24N4O6	CC(C(=O)O)O.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	IIZVTUWSIKTFKO-UHFFFAOYSA-N	Yes	NA	380.17	0
11108	N,N-Bis(2-chloroethyl)aniline			C10H13Cl2N	C1=CC=C(C=C1)N(CCCl)CCCl	ROSJKFFLIXTTAW-UHFFFAOYSA-N	No	2.9	217.043	0
3601	Hexafluronium			C36H42N2+2	C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46	HDZAQYPYABGTCL-UHFFFAOYSA-N	No	7.6	502.335	2
6326976	Diphosphonic acid			H2O5P2+2	O[P+](=O)O[P+](=O)O	YWEUIGNSBFLMFL-UHFFFAOYSA-P	No	-1	143.938	2
5283713	tachysterol3		HMDB0006560	C27H44O	CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)CCCC(C)C)C	YUGCAAVRZWBXEQ-FMCTZRJNSA-N	No	7.7	384.339	0
15671	Epitizide	D04033		C10H11ClF3N3O4S3	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F	RINBGYCKMGDWPY-UHFFFAOYSA-N	No	1.3	424.955	0
5859	Famphur	C18658		C10H16NO5PS2	CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC	JISACBWYRJHSMG-UHFFFAOYSA-N	No	2.2	325.021	0
29083	Caroxazone	D03409		C10H10N2O3	C1C2=CC=CC=C2OC(=O)N1CC(=O)N	KYCBWEZLKCTALM-UHFFFAOYSA-N	No	0.2	206.069	0
9933415	SARMOXICILLIN	D05805		C21H27N3O6S	CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=C(C=C4)O)C(=O)OCOC)C	XMNFWSAYWSUJMH-KRWWSPQJSA-N	No	1.6	449.162	0
40026	Bucainide			C21H35N3	CCCCCCN1CCN(CC1)C(=NCC(C)C)C2=CC=CC=C2	WRNQYBXJRPAGNS-UHFFFAOYSA-N	No	5	329.283	0
6441595	4-O-Methylascochlorin			C24H31ClO4	CC1CCC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2OC)Cl)C)C=O)O)C)C	XUAAAHFMBMDZCQ-UMXIGZEWSA-N	No	6.5	418.191	0
24655	AMMONIUM BISULFATE			H5NO4S	[NH4+].OS(=O)(=O)[O-]	BIGPRXCJEDHCLP-UHFFFAOYSA-N	Yes	NA	114.994	0
171385	54925-64-3			C9H18N2Si	CC(C)(C)[Si](C)(C)N1C=CN=C1	VUENSYJCBOSTCS-UHFFFAOYSA-N	No	NA	182.124	0
62946	(-)-Pseudoephedrine			C10H15NO	CC(C(C1=CC=CC=C1)O)NC	KWGRBVOPPLSCSI-SCZZXKLOSA-N	No	0.9	165.115	0
1010722	1,4-bis[(3-methylphenoxy)acetyl]piperazine			C22H26N2O4	CC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=CC=CC(=C3)C	GKGPNFRYMHAAEY-UHFFFAOYSA-N	No	3.1	382.189	0
13526	DEMETON-S-METHYL	C18655		C6H15O3PS2	CCSCCSP(=O)(OC)OC	WEBQKRLKWNIYKK-UHFFFAOYSA-N	No	1	230.02	0
194257	S 2337			C37H52N10O9	CCC(C)C(C(=O)N(C(=O)CNC(=O)C(CCC(=O)ON1CCCCC1)N)C(=O)C(CCCN=C(N)N)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C3=CC=CC=C3	IFKNLHKYLHUUJD-LTYDCPJSSA-N	No	2.5	780.392	0
3000319	MAYTANSINE			C34H46ClN3O10	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O	WKPWGQKGSOKKOO-OZCWVJQJSA-N	No	2	691.287	0
88143	87425-73-8			C25H27ClFNO5	C1CN(CCC1(C2=CC=C(C=C2)Cl)OC(=O)CCC(=O)O)CCCC(=O)C3=CC=C(C=C3)F	MRYKQXMLMOCFBB-UHFFFAOYSA-N	No	1	475.156	0
9577282	AFMAI		HMDB0060589	C8H8N4O3	C1C(=O)NC(=O)N1N=CC2=CC=C(O2)N	KLJOOBXQOIHZQM-XCVCLJGOSA-N	No	-1	208.06	0
5487231	FW 34569			C30H43N5O7S	CC(C(=O)NCC(=O)NC(=O)C(CC1=CC=CC=C1)N(C)C(CCS(=O)C)CO)NC(=O)C(CC2=CC=C(C=C2)O)NC	XVJISIUCWVVOJI-AGZIPRANSA-N	No	0.5	617.288	0
28204	CALUSTERONE	D03338	HMDB0004627	C21H32O2	CC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)(C)O)C	IVFYLRMMHVYGJH-PVPPCFLZSA-N	No	3.6	316.24	0
65143	Angiotensin II, human			C50H71N13O12	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	CZGUSIXMZVURDU-GYGDIBSWSA-N	No	-1.7	1045.535	0
8774	Salvarsan	C11744		C12H14As2Cl2N2O2	C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)N)N)O.Cl.Cl	VLAXZGHHBIJLAD-UHFFFAOYSA-N	Yes	NA	437.886	0
21881883	18879-05-5			C4H10O2	C1CCOC1.O	BSCHIACBONPEOB-UHFFFAOYSA-N	Yes	NA	90.068	0
18671322	Tricarbonic acid			C3H2O7	C(=O)(O)OC(=O)OC(=O)O	SYHPANJAVIEQQL-UHFFFAOYSA-N	No	0.2	149.98	0
20628	Nitracrine			C18H20N4O2	CN(C)CCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-]	YMVWGSQGCWCDGW-UHFFFAOYSA-N	No	3.7	324.159	0
151047	2-Hexadecynoic acid			C16H28O2	CCCCCCCCCCCCCC#CC(=O)O	MECFGCCEVOFCNS-UHFFFAOYSA-N	No	7.2	252.209	0
115127	Ponasterone A	C08835		C27H44O6	CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O	PJYYBCXMCWDUAZ-JJJZTNILSA-N	No	1.9	464.314	0
124201445	alpha1-Purothionin			C198H332N68O56S8	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC2CSSCC(C(=O)NC(C(=O)N1)CCCCN)NC(=O)C(NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)C(C)C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CCCNC(=N)N)C)CCCNC(=N)N)C)CCC(=O)N)CCCCN)CC(C)C)CC(C)C)CC(=O)N)CC5=CC=C(C=C5)O)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCNC(=N)N)CO)C(C)O)CC(C)C)CCCNC(=N)N)CC(=O)N)CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CCCCN)N)C(=O)N6CCCC6C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC7=CC=CC=C7)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)O)CO)CC(C)C)CO)CO	OGSCLMKEQJDPEL-QHSSBNOCSA-N	No	-18.3	4816.305	0
3386966	imidazolide			C3H3N2-	C1=CN=C[N-]1	JBFYUZGYRGXSFL-UHFFFAOYSA-N	No	-0.1	67.03	-1
26216	PROPIRAM			C16H25N3O	CCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2	ZBAFFZBKCMWUHM-UHFFFAOYSA-N	No	2.3	275.2	0
6433584	PROPIRAM FUMARATE	D05631		C20H29N3O5	CCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2.C(=CC(=O)O)C(=O)O	WQTLOZFMTGYQDX-WLHGVMLRSA-N	Yes	NA	391.211	0
69822268	aminomethyl fluorescein			C21H15NO5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C(=CC(=C5)O)CN	UPNIAQIADMWHGP-UHFFFAOYSA-N	No	2.3	361.095	0
20056506	choline choline chloride			C10H28Cl2N2O2	C[N+](C)(C)CCO.C[N+](C)(C)CCO.[Cl-].[Cl-]	SOBFHRCMEARKSQ-UHFFFAOYSA-L	Yes	NA	278.153	0
193622	2,4-Dichlorobenzenediazonium			C6H3Cl2N2+	C1=CC(=C(C=C1Cl)Cl)[N+]#N	SVDAJTZKOJZQFC-UHFFFAOYSA-N	No	3.8	172.967	1
11123	2,4-DICHLOROANILINE	C14419		C6H5Cl2N	C1=CC(=C(C=C1Cl)Cl)N	KQCMTOWTPBNWDB-UHFFFAOYSA-N	No	2.9	160.98	0
168933	7-Carboxynalidixic acid			C12H10N2O5	CCN1C=C(C(=O)C2=C1N=C(C=C2)C(=O)O)C(=O)O	GYYKUDIJUJMYNJ-UHFFFAOYSA-N	No	0.9	262.059	0
162400	Aba-nat			C17H18AsN3O7	CC(=O)NC(CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)O	JOEPQBSJSKBHBS-HNNXBMFYSA-N	No	NA	451.036	0
7103	4-Phenylphenol	C14224		C12H10O	C1=CC=C(C=C1)C2=CC=C(C=C2)O	YXVFYQXJAXKLAK-UHFFFAOYSA-N	No	3.2	170.073	0
231825	4-[bis(2-chloroethyl)amino]benzenesulfonohydrazide			C10H15Cl2N3O2S	C1=CC(=CC=C1N(CCCl)CCCl)S(=O)(=O)NN	KWLTXQRWFQMCQC-UHFFFAOYSA-N	No	1.4	311.026	0
25565	CYCLOCHLOROTINE		HMDB0030457	C24H31Cl2N5O7	CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO	PMBVHCCVEPYDSN-UHFFFAOYSA-N	No	0.2	571.16	0
11420	2,3-Lutidine			C7H9N	CC1=C(N=CC=C1)C	HPYNZHMRTTWQTB-UHFFFAOYSA-N	No	1.6	107.073	0
71713	Bifluranol			C17H18F2O2	CCC(C1=CC(=C(C=C1)O)F)C(C)C2=CC(=C(C=C2)O)F	RDVXUHOSYIBGBT-UHFFFAOYSA-N	No	4.8	292.127	0
7647	1,2-Diphenylethane	C14685		C14H14	C1=CC=C(C=C1)CCC2=CC=CC=C2	QWUWMCYKGHVNAV-UHFFFAOYSA-N	No	4.8	182.11	0
37767	PIPOTIAZINE PALMITATE	D02680		C40H63N3O4S2	CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C	KTOYYUONFQWSMW-UHFFFAOYSA-N	No	11.6	713.426	0
71300373	NSC 233853			C35H45N3O11	CCCCCCCC(=O)NN=C(CO)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)N)O	YFNRFXHHYCNVGO-AFZQDIHDSA-N	No	4.1	683.305	0
70695665	LORTALAMINE			C15H17ClN2O2	CN1CCC23C(C1)C(CC(=O)N2)C4=C(O3)C=CC(=C4)Cl	MJRPHRMGEKCADU-GMXABZIVSA-N	No	1.8	292.098	0
66874	4'-Hydroxybutyranilide			C10H13NO2	CCCC(=O)NC1=CC=C(C=C1)O	KESXDDATSRRGAH-UHFFFAOYSA-N	No	1.7	179.095	0
43150	Pamatolol			C16H26N2O4	CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)OC)O	UGENBJKPPGFFAT-UHFFFAOYSA-N	No	1.7	310.189	0
35454	1,2,3,4-TETRACHLORODIBENZO-P-DIOXIN	C11058		C12H4Cl4O2	C1=CC=C2C(=C1)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	DJHHDLMTUOLVHY-UHFFFAOYSA-N	No	7.2	321.894	0
49929	Methyl(butyroxymethyl)nitrosamine			C6H12N2O3	CCCC(=O)OCN(C)N=O	QYSCDYCXQPWICC-UHFFFAOYSA-N	No	1	160.085	0
5283729	(24R)-24-hydroxyvitamin D3 / (24R)-24-hydroxycholecalciferol			C27H44O2	CC(C)C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O	SNOXQOOPUCMFPS-IBLPRGGXSA-N	No	6.4	400.334	0
85782665	hydromethane			C4H62O23	C.C.C.C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O	NMJORVOYSJLJGU-UHFFFAOYSA-N	Yes	NA	478.368	0
68723	Antrafenine		HMDB0015488	C30H26F6N4O2	C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F	NWGGKKGAFZIVBJ-UHFFFAOYSA-N	No	7.5	588.196	0
162243	25-Azacoprostane			C26H47N	CC(CCCN(C)C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	LJQDDVJEZIEHNY-FHNVJLOUSA-N	No	8.9	373.371	0
11954297	Azacosterol HCl	D03024		C25H46Cl2N2O	CC12CCC3C(C1CCC2N(C)CCCN(C)C)CC=C4C3(CCC(C4)O)C.Cl.Cl	BZFBDUQOBQHBSZ-DLCQERRASA-N	Yes	NA	460.299	0
129632053	diazacholesterol			C25H44N2O	CC(CCCN(C)N)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	CAVTXXDDLXAFFB-NMQWMWRVSA-N	No	5.6	388.345	0
129724788	azacholestane			C26H47N	CC(CCCC(C)N)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	VWRXWJPWAJRLOT-ZNFVNHJASA-N	No	8.9	373.371	0
5281072	Methylergonovine maleate	D00680		C24H29N3O6	CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O	NOFOWWRHEPHDCY-DAUURJMHSA-N	Yes	NA	455.206	0
135959056	Rifamethoprim			C57H76N8O15	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	OAQNFXSSXAJMTL-NETNNBSOSA-N	Yes	NA	1112.543	0
8001	1,3-DIBROMOPROPANE			C3H6Br2	C(CBr)CBr	VEFLKXRACNJHOV-UHFFFAOYSA-N	No	2.4	201.882	0
25210	chlormerodrin		HMDB0014674	C5H11ClHgN2O2	COC(CNC(=O)N)C[Hg]Cl	BJFGVYCULWBXKF-UHFFFAOYSA-M	No	NA	368.022	0
18713	Methoxinine			C5H11NO3	COCCC(C(=O)O)N	KFHRMMHGGBCRIV-UHFFFAOYSA-N	No	-3.8	133.074	0
5280493	leukotriene C4	C02166		C30H47N3O9S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	GWNVDXQDILPJIG-NXOLIXFESA-N	No	0.7	625.303	0
21772	Butriptyline	D07601		C21H27N	CC(CC1C2=CC=CC=C2CCC3=CC=CC=C13)CN(C)C	ALELTFCQZDXAMQ-UHFFFAOYSA-N	No	5.1	293.214	0
21771	Evasidol			C21H28ClN	CC(CC1C2=CC=CC=C2CCC3=CC=CC=C13)C[NH+](C)C.[Cl-]	MCWAFEJHLHEFOD-UHFFFAOYSA-N	Yes	NA	329.191	0
17604	2698-41-1			C10H5ClN2	C1=CC=C(C(=C1)C=C(C#N)C#N)Cl	JJNZXLAFIPKXIG-UHFFFAOYSA-N	No	2.3	188.014	0
139513	Hydrazinyl radical			H3N2	N[NH]	LURQBQNWDYASPJ-UHFFFAOYSA-N	No	-1.5	31.03	0
135398669	Poly(G)	C01445		C30H37N15O19P2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C8N=C(NC9=O)N)CO)O)O)N=C(NC2=O)N	ZMDAIZCVRFGCSN-FJVAVWNESA-N	No	-10.1	973.187	0
100800	Thioacetamide-S-oxide			C2H5NOS	CC(=S=O)N	DRLWOIKWASTVIQ-UHFFFAOYSA-N	No	-0.6	91.009	0
54680691	Oxytetracycline dihydrate	D00205		C22H28N2O11	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.O.O	IMLJLCJZQLGHJS-JEKSYDDFSA-N	Yes	NA	496.169	0
64662	Lonox			C47H58ClN3O9S	CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.OS(=O)(=O)O.Cl	HKIGPMUNBXIAHY-UHFFFAOYSA-N	Yes	NA	875.358	0
10726	TROPIC ACID	C01456	HMDB0062590	C9H10O3	C1=CC=C(C=C1)C(CO)C(=O)O	JACRWUWPXAESPB-UHFFFAOYSA-N	No	0.8	166.063	0
498125	Praseodymium nitrate			N3O9Pr	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Pr+3]	YWECOPREQNXXBZ-UHFFFAOYSA-N	Yes	NA	326.871	0
3037926	RY2XTW4OJO			C18H25NO	CC1C2CC3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O	YQYVFVRQLZMJKJ-JBBXEZCESA-N	No	2.6	271.194	0
54351583	Eicosatriynoic acid			C20H28O2	CCCCCCCCCCCCCC#CC#CC#CC(=O)O	UGDPYKVFWYJNBN-UHFFFAOYSA-N	No	8	300.209	0
65352	N-Monoacetylcystine			C8H14N2O5S2	CC(=O)NC(CSSCC(C(=O)O)N)C(=O)O	ZLCOWUKVVFVVKA-UHFFFAOYSA-N	No	-3.7	282.034	0
5283058	16,16-dimethyl-PGE1			C22H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	RQOFITYRYPQNLL-ZWSAOQBFSA-N	No	4	382.272	0
21120559	Desoxyfructo-serotonin			C16H22N2O6	C1=CC2=C(C=C1O)C(=CN2)CCNCC(=O)C(C(C(CO)O)O)O	CKNYSJONUIBYCK-BZUAXINKSA-N	No	-2.1	338.148	0
25108707	Phe-Pro-MNA			C25H27N3O3	COC1=CC(=CC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)N	ZAPBFAVFIURMFC-VXKWHMMOSA-N	No	3.4	417.205	0
135403797	purpurogallin	C09964		C11H8O5	C1=CC2=CC(=C(C(=C2C(=O)C(=C1)O)O)O)O	WDGFFVCWBZVLCE-UHFFFAOYSA-N	No	2.1	220.037	0
18222102	L-Arginine, L-leucylglycyl-			C14H28N6O4	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)N	BABSVXFGKFLIGW-UHFFFAOYSA-N	No	-3.8	344.217	0
6769	syrosingopine	D01659		C35H42N2O11	CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC	ZCDNRPPFBQDQHR-SSYATKPKSA-N	No	4.6	666.279	0
173669	Tiflorex			C12H16F3NS	CCNC(C)CC1=CC(=CC=C1)SC(F)(F)F	HNONSDNCRNUTCT-UHFFFAOYSA-N	No	4.3	263.096	0
6452725	52771-23-0			C10H12F3NS	CC(CC1=CC(=CC=C1)SC(F)(F)F)N	KNAYQGVZGNYISX-UHFFFAOYSA-N	No	3.4	235.064	0
38117	Furobufen	D04277		C16H12O4	C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)C(=O)CCC(=O)O	LQVMQEYROPXMQH-UHFFFAOYSA-N	No	2.8	268.074	0
3016672	2-Dibenzofuranacetic acid			C14H10O3	C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)CC(=O)O	DOGYSAWVOSELAN-UHFFFAOYSA-N	No	3.6	226.063	0
68563	Primidolol	"C11774;D02389"		C17H23N3O4	CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O	RETPFDTUCPKFEC-UHFFFAOYSA-N	No	0.6	333.169	0
71308618	Cobinamide dicyanide			C50H73CoN13O8	CC1=C2C(C(C(=N2)C=C3C(C(C(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)NCC(C)O)CC(=O)N)(C(C4CCC(=O)N)(C)CC(=O)N)C)C)N3)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N.[C-]#N.[C-]#N.[Co+2]	QGGUCDMKDOQHHJ-MZOXBYRFSA-N	Yes	NA	1042.504	0
92324	N-(3-Pyrene)maleimide			C20H11NO2	C1=CC2=C3C(=C1)C=C(C4=CC=CC(=C43)C=C2)N5C(=O)C=CC5=O	NPTUGEKDRBZJRE-UHFFFAOYSA-N	No	4.1	297.079	0
121805	2-Methoxyresorcinol		HMDB0133970	C7H8O3	COC1=C(C=CC=C1O)O	QFYYAIBEHOEZKC-UHFFFAOYSA-N	No	0.6	140.047	0
5311377	Obelin			C26H32N4O4	CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]	INULNSAIIZKOQE-YOSAUDMPSA-N	No	3.6	464.242	0
65790	Tritiozine			C14H19NO4S	COC1=CC(=CC(=C1OC)OC)C(=S)N2CCOCC2	MVOUIYUWRXPNKD-UHFFFAOYSA-N	No	1.5	297.103	0
12478	TRIMETOZINE	D06237		C14H19NO5	COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2	XWVOEFLBOSSYGM-UHFFFAOYSA-N	No	0.9	281.126	0
3940977	3-Nitrophenylhydrazine			C6H7N3O2	C1=CC(=CC(=C1)[N+](=O)[O-])NN	JFILLLZWNHOVHV-UHFFFAOYSA-N	No	1.2	153.054	0
24371	FENESTREL	D04146		C16H20O2	CCC1C(C(CC=C1C2=CC=CC=C2)C(=O)O)C	CLMFEXDZPBGYQQ-UHFFFAOYSA-N	No	3.8	244.146	0
13875	ORF 5513			C6H12ClN3S2	CN(C)C1=NC(=[N+](C)C)SS1.[Cl-]	RVPKCCDBCDGECU-UHFFFAOYSA-M	Yes	NA	225.016	0
119051	5-Methoxymethyl-2'-deoxyuridine			C11H16N2O6	COCC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O	RSMISTTWWXJOOG-DJLDLDEBSA-N	No	-1.9	272.101	0
68946	Ketocaine			C18H29NO2	CCCC(=O)C1=CC=CC=C1OCCN(C(C)C)C(C)C	UXAWFWFJXIANHZ-UHFFFAOYSA-N	No	4	291.22	0
62358	Ammonium lactate	D02920		C3H9NO3	CC(C(=O)[O-])O.[NH4+]	RZOBLYBZQXQGFY-UHFFFAOYSA-N	Yes	NA	107.058	0
122535	N,N,1-Trimethyl-3,3-diphenylallylamine			C18H21N	CC(C=C(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C	QZWMYBWMOFESDA-UHFFFAOYSA-N	No	4.7	251.167	0
11220818	hydroxypregn-4-en-3-one			C21H32O2	CC12CCC3C(C1CCC2CCO)CCC4=CC(=O)CCC34C	UQTWKHIKMJNREL-CBQIQWOPSA-N	No	4.3	316.24	0
439982	Dihydrodipicolinic acid	C03340		C7H7NO4	C1C=CC(=NC1C(=O)O)C(=O)O	UWOCFOFVIBZJGH-YFKPBYRVSA-N	No	-0.1	169.038	0
169871	37219-74-2			C17H27N2O9PS	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)O.C(COP(=O)(O)OCC(CO)O)N	FXOFHRIXQOZXNZ-UHFFFAOYSA-N	Yes	NA	466.117	0
6454370	Pyralene			C6H6O2	C1C=CC=C(O1)C=O	DHQLWKZANUWLGP-UHFFFAOYSA-N	No	0.8	110.037	0
152989	2-(4'-Hydroxyazobenzene)benzoic acid			C19H14N2O3	C1=CC=C(C(=C1)C2=CC=CC=C2N=NC3=CC=C(C=C3)O)C(=O)O	FCFAMZCFGQVAIR-UHFFFAOYSA-N	No	4	318.1	0
151483	2,3-dihydroxybenzoylserine	C04204		C10H11NO6	C1=CC(=C(C(=C1)O)O)C(=O)NC(CO)C(=O)O	VDTYHTVHFIIEIL-LURJTMIESA-N	No	0	241.059	0
6323327	FERRICHROME			C27H45N9O12	CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O	ZFDAUYPBCXMSBF-UHFFFAOYSA-N	No	-4.7	687.319	0
173704	For-met-met-Phe-OH			C20H29N3O5S2	CSCCC(C(=O)NC(CCSC)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC=O	SOWHFLBOUFJUNX-ULQDDVLXSA-N	No	0.8	455.155	0
104545	53602-84-9			C12H13N3O7	C1=CC(=C(C=C1NC(=O)CCC(C(=O)O)N)C(=O)O)[N+](=O)[O-]	AHFFWTMLFDZSOF-QMMMGPOBSA-N	No	-2.8	311.075	0
1565	2-iminobiotin			C10H17N3O2S	C1C2C(C(S1)CCCCC(=O)O)N=C(N2)N	WWVANQJRLPIHNS-UHFFFAOYSA-N	No	-0.2	243.104	0
122304	Hydroxylysine-galactose-glucose		HMDB0000585	C18H34N2O13	C(CC(C(=O)O)N)C(CN)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	UTIRJVJBKWSIOX-SRMFCGEKSA-N	No	-7.4	486.206	0
5337997	Nifuroxazide	D07111		C12H9N3O5	C1=CC(=CC=C1C(=O)NN=CC2=CC=C(O2)[N+](=O)[O-])O	YCWSUKQGVSGXJO-NTUHNPAUSA-N	No	2.1	275.054	0
21054	NIFURATEL			C10H11N3O5S	CSCC1CN(C(=O)O1)N=CC2=CC=C(O2)[N+](=O)[O-]	SRQKTCXJCCHINN-UHFFFAOYSA-N	No	0.7	285.042	0
162743	Tobanum			C13H20Cl3NO2	CC(C)(C)NCC(COC1=C(C=CC(=C1)Cl)Cl)O.Cl	GSMITOPOWVFGOM-UHFFFAOYSA-N	Yes	NA	327.056	0
135491435	ISATIN DERIVATIVES			C28H31N5OS	CCN(CC)C(=S)N=NC1=C(N(C2=CC=CC=C21)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)O	DWWPVSNIFPGQMM-UHFFFAOYSA-N	No	6.4	485.225	0
160157	Oxidopamine hydrochloride			C8H12ClNO3	C1=C(C(=CC(=C1O)O)O)CCN.Cl	QLMRJHFAGVFUAC-UHFFFAOYSA-N	Yes	NA	205.051	0
92283	D-Glucurono-3,6-lactone	"C02670;D01800"		C6H8O6	C(=O)C(C1C(C(C(=O)O1)O)O)O	UYUXSRADSPPKRZ-SKNVOMKLSA-N	No	-1.8	176.032	0
41111	16-Iodohexadecanoic acid			C16H31IO2	C(CCCCCCCC(=O)O)CCCCCCCI	RNTWMPKPEATMJA-UHFFFAOYSA-N	No	7.1	382.137	0
13052008	76748-76-0			C10H15N5O2	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCN	DLKVBPCRSZSIKI-UHFFFAOYSA-N	No	-0.3	237.123	0
18377860	propyl phenothiazine			C15H15NS	CCCC1=C2C(=CC=C1)SC3=CC=CC=C3N2	OQIVFXVKIUIGKK-UHFFFAOYSA-N	No	4.9	241.093	0
70203	2-Ethylacrolein			C5H8O	CCC(=C)C=O	GMLDCZYTIPCVMO-UHFFFAOYSA-N	No	1.2	84.058	0
42106	Larocord			C26H38ClNO8S2	C[NH+](CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC.[Cl-]	FEEDFNKRGAKOFI-UHFFFAOYSA-N	Yes	NA	591.173	0
14148199	Secobarbital sodium	D01310		C12H17N2NaO3	CCCC(C)C1(C(=O)NC(=O)[N-]C1=O)CC=C.[Na+]	AXXJTNXVUHVOJW-UHFFFAOYSA-M	Yes	NA	260.114	0
6436550	Hesperidin methylchalcone			C29H36O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C=CC4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O	FDHNLHLOJLLXDH-JIYHLSBYSA-N	No	-0.3	624.205	0
137241406	deoxythioguanosine			C10H13N5O3S	C1C(OC(C1S)N2C=NC3=C2N=C(NC3=O)N)CO	XONAGRHHONPFHI-OBXARNEKSA-N	No	-0.5	283.074	0
107257	p-Bromomethamphetamine			C10H14BrN	CC(CC1=CC=C(C=C1)Br)NC	RHHFGACRACGCQS-UHFFFAOYSA-N	No	2.8	227.031	0
108069	Selenodiglutathione	C18870		C20H32N6O12S2Se	C(CC(=O)NC(CS[Se]SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N	GJEZZQVPWMCGSB-BJDJZHNGSA-N	No	NA	692.068	0
53297413	Glutathioselenol	C18871		C10H16N3O6SSe	C(CC(=O)NC(CS[Se])C(=O)NCC(=O)O)C(C(=O)O)N	KAWPMBUMOSHIOP-WDSKDSINSA-N	No	NA	385.993	0
119494	3-Cmb-dkp		HMDB0031360	C13H14N2O4	C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC(=O)O	VNHJXYUDIBQDDX-UHFFFAOYSA-N	No	0.2	262.095	0
18840	Cyclopentanecarboxylic acid			C6H10O2	C1CCC(C1)C(=O)O	JBDSSBMEKXHSJF-UHFFFAOYSA-N	No	1.3	114.068	0
66621461	tetrahydrothienopyridine			C7H9NS	C1CSC2=CC=CNC21	WJFYLCXWEXZNHU-UHFFFAOYSA-N	No	1.5	139.046	0
119066	Chalepin	C09267	HMDB0130287	C19H22O4	CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)OC(C3)C(C)(C)O	JCDLLLXYAICSQV-UHFFFAOYSA-N	No	3.9	314.152	0
161397	Ethion dioxon			C9H22O6P2S2	CCOP(=O)(OCC)SCSP(=O)(OCC)OCC	SSEJHKWNPGJOSI-UHFFFAOYSA-N	No	1.6	352.033	0
97680	Dihydroisodrin			C12H10Cl6	C1CC2CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl	HNSZJJAOLVQMQU-UHFFFAOYSA-N	No	5.2	365.888	0
66248	Benzilonium			C22H28NO3+	CC[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CC	ZKCWITXZGWUJAV-UHFFFAOYSA-N	No	3.6	354.207	1
66247	Benzilonium bromide	D03088		C22H28BrNO3	CC[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CC.[Br-]	GGMMWVHTLAENAS-UHFFFAOYSA-M	Yes	NA	433.125	0
25246179	6-diazo-5-oxonorleucine			C6H10N3O3+	C(CC(=O)C=[N+]=N)C(C(=O)[O-])[NH3+]	LHGVYNDAWRBWGL-UHFFFAOYSA-O	No	NA	172.072	1
3085327	Suldrazin			C27H28N8O4S	COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC.C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N	KLECQFOADJIIJK-UHFFFAOYSA-N	Yes	NA	560.195	0
18087	Clopidol	D03559		C7H7Cl2NO	CC1=C(C(=O)C(=C(N1)C)Cl)Cl	ZDPIZLCVJAAHHR-UHFFFAOYSA-N	No	2.6	190.99	0
141276	1,2,3-Selenadiazole			C2H2N2Se	C1=C[Se]N=N1	BUOKUWQCVSZNCF-UHFFFAOYSA-N	No	NA	133.938	0
2480	butacaine			C18H30N2O2	CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N	HQFWVSGBVLEQGA-UHFFFAOYSA-N	No	4.5	306.231	0
9806	2-Bromobenzotrifluoride			C7H4BrF3	C1=CC=C(C(=C1)C(F)(F)F)Br	RWXUNIMBRXGNEP-UHFFFAOYSA-N	No	3.6	223.945	0
4974	protoveratrine A			C41H63NO14	CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O	HYTGGNIMZXFORS-UHFFFAOYSA-N	No	2.1	793.425	0
129672250	3h-sialic acid			C11H19NO9	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O	SQVRNKJHWKZAKO-YICLWHEESA-N	No	-3.5	309.106	0
44410	ANITRAZAFEN	D02948		C18H17N3O2	CC1=NC(=C(N=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC	HDNJXZZJFPCFHG-UHFFFAOYSA-N	No	2.9	307.132	0
6433318	Chloramitriptyline			C20H22ClN	CN(C)CCC=C1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	VATMZHPXLJOKKX-UFWORHAWSA-N	No	5.7	311.144	0
2777982	Dithiooxamide			C2H4N2S2	C(=S)(C(=S)N)N	OAEGRYMCJYIXQT-UHFFFAOYSA-N	No	-0.4	119.982	0
4068533	SODIUM ACRYLATE			C3H3NaO2	C=CC(=O)[O-].[Na+]	NNMHYFLPFNGQFZ-UHFFFAOYSA-M	Yes	NA	94.003	0
119282	DL 204IT			C18H17N3O	CCOC1=CC=CC(=C1)C2=NN3CCC4=CC=CC=C4C3=N2	NZDDMKIDRQAGND-UHFFFAOYSA-N	No	3.6	291.137	0
134401	BRN 0890267			C16H13N3O	C1CN2C(=NC(=N2)C3=CC(=CC=C3)O)C4=CC=CC=C41	ZROWZDTZBBTVDC-UHFFFAOYSA-N	No	2.9	263.106	0
95700	Morpholinomethylurea			C6H13N3O2	C1COCCN1CNC(=O)N	UBHGRGWVTOAFDL-UHFFFAOYSA-N	No	-1.3	159.101	0
10969	Heptaminol hydrochloride	D08038		C8H20ClNO	CC(CCCC(C)(C)O)N.Cl	JZNBMCOSOXIZJB-UHFFFAOYSA-N	Yes	NA	181.123	0
5433	Racefenicol			C12H15Cl2NO5S	CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O	OTVAEFIXJLOWRX-UHFFFAOYSA-N	No	-0.3	355.005	0
115817	Thiamphenicol glycinate			C14H18Cl2N2O6S	CS(=O)(=O)C1=CC=C(C=C1)C(C(COC(=O)CN)NC(=O)C(Cl)Cl)O	AMGKHLVPQHMHGQ-ZYHUDNBSSA-N	No	-0.6	412.026	0
3084116	ALUMINUM MAGNESIUM SILICATE			AlMgO4Si+	[O-][Si]([O-])([O-])[O-].[Mg+2].[Al+3]	WMGSQTMJHBYJMQ-UHFFFAOYSA-N	Yes	NA	142.923	1
68720	Pirifibrate			C17H18ClNO4	CC(C)(C(=O)OCC1=CC=CC(=N1)CO)OC2=CC=C(C=C2)Cl	YJBIJSVYPHRVCI-UHFFFAOYSA-N	No	2.6	335.092	0
19098916	1-amino-pentan-1-ol			C5H13NO	CCCCC(N)O	WGAOZGUUHIBABN-UHFFFAOYSA-N	No	0.5	103.1	0
39973	Tiamenidine hydrochloride	D06126		C8H11Cl2N3S	CC1=CSC(=C1NC2=NCCN2)Cl.Cl	RPZYVGSSBVNVCS-UHFFFAOYSA-N	Yes	NA	251.005	0
39187	Tandamine			C18H26N2S	CCN1C2=CC=CC=C2C3=C1C(SCC3)(C)CCN(C)C	BRPOADLGOFPKKJ-UHFFFAOYSA-N	No	3.4	302.182	0
6433208	Zuclopenthixol dihydrochloride	D08693		C22H27Cl3N2OS	C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO.Cl.Cl	LPWNZMIBFHMYMX-MHKBYHAFSA-N	Yes	NA	472.091	0
161177	Podophyllotoxin 4-O-glucoside			C28H32O13	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O	NXVJTGLCCSFGAT-QNDDJFOYSA-N	No	0.4	576.184	0
440417	5'-phosphoribosylformylglycinamidine			C8H16N3O8P	C(C1C(C(C(O1)N=C(CNC=O)N)O)O)OP(=O)(O)O	PMCOGCVKOAOZQM-XVFCMESISA-N	No	-4.6	313.068	0
9882671	D-Penicillamine disulfide			C10H20N2O4S2	CC(C)(C(C(=O)O)N)SSC(C)(C)C(C(=O)O)N	POYPKGFSZHXASD-WDSKDSINSA-N	No	-5	296.086	0
37910	TOLAMOLOL	D06176		C19H24N2O4	CC1=CC=CC=C1OCC(CNCCOC2=CC=C(C=C2)C(=O)N)O	SKQDKFOTIPJUSV-UHFFFAOYSA-N	No	1.8	344.174	0
18647	2-Propylhexanoic acid			C9H18O2	CCCCC(CCC)C(=O)O	HWXRWNDOEKHFTL-UHFFFAOYSA-N	No	3	158.131	0
64725	Penicillin V benzathine	D02405		C48H56N6O10S2	CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2	BBTOYUUSUQNIIY-ANPZCEIESA-N	Yes	NA	940.35	0
125711	2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-			C8H7FN2O3	C1C=COC1N2C=C(C(=O)NC2=O)F	PDLPZZHYCMXDCF-UHFFFAOYSA-N	No	0.3	198.044	0
49800009	Iodoxamate			C26H28I6N2O10	C1=C(C(=C(C(=C1I)NC(CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)O)I)C(=O)O)I	HHQDKJFFTPIGDX-UHFFFAOYSA-N	No	4.9	1289.601	0
35758	Danitracen			C20H21NO	CN1CCC(=C2C3=CC=CC=C3C(C4=CC=CC=C42)O)CC1	HLBRHTFSMMEHPK-UHFFFAOYSA-N	No	3.1	291.162	0
6433971	Mecinarone			C24H27NO6	CN(C)CCOC1=C(C2=C(C=CO2)C(=C1C(=O)C=CC3=CC=C(C=C3)OC)OC)OC	WKEFCGWXBSXUOD-DHZHZOJOSA-N	No	4	425.184	0
65606	Norgesterone			C20H28O2	CC12CCC3C(C1CCC2(C=C)O)CCC4=C3CCC(=O)C4	YPVUHOBTCWJYNQ-SLHNCBLASA-N	No	2.6	300.209	0
5489061	Ranatensin			C61H84N16O13S	CC(C)C(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)N)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5C(=O)C(C(C)C)NC(=O)C6CCC(=O)N6	AUOCWSNQHWTPIJ-CFWJHKRRSA-N	No	0.4	1280.612	0
92910	2002-44-0		HMDB0005764	C13H24N4O3	CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1	NOOJLZTTWSNHOX-UWVGGRQHSA-N	No	-1.4	284.185	0
21159907	25,26-Dihydroxyvitamin D3			C27H44O3	CC(CCCC(C)(CO)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QOWCBCXATJITSI-ZLNGONTQSA-N	No	5.1	416.329	0
11587639	Cupreidine			C19H22N2O2	C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O	VJFMSYZSFUWQPZ-WXPXUSHHSA-N	No	2.6	310.168	0
215	1-aminopropan-2-one	C01888	HMDB0002134	C3H7NO	CC(=O)CN	BCDGQXUMWHRQCB-UHFFFAOYSA-N	No	-1	73.053	0
23665771	Sodium decyl sulfate			C10H21NaO4S	CCCCCCCCCCOS(=O)(=O)[O-].[Na+]	XZTJQQLJJCXOLP-UHFFFAOYSA-M	Yes	NA	260.106	0
5003059	decyl sulfate			C10H21O4S-	CCCCCCCCCCOS(=O)(=O)[O-]	CSMFSDCPJHNZRY-UHFFFAOYSA-M	No	3.6	237.116	-1
100594	Saframycin A			C29H30N4O8	CC1=C(C(=O)C2=C(C1=O)CC3C4C5=C(CC(N4C)C(N3C2CNC(=O)C(=O)C)C#N)C(=O)C(=C(C5=O)OC)C)OC	JNEGMBHBUAJRSX-SHUHUVMISA-N	No	-0.3	562.206	0
125227	Saframycin C			C29H33N3O9	CC1=C(C(=O)C2=C(C1=O)CC3C4C5=C(C(C(N4C)CN3C2CNC(=O)C(=O)C)OC)C(=O)C(=C(C5=O)OC)C)OC	JIJFDUYXCLTCFT-FZLBTGRLSA-N	No	-0.7	567.222	0
3032770	Broparestrol			C22H19Br	CCC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Br)C3=CC=CC=C3	OQCYTSHIQNPJIC-DQRAZIAOSA-N	No	7.4	362.067	0
30160	Bornaprine	D07302		C21H31NO2	CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C3=CC=CC=C3	BDNMABJZSXTKAQ-UHFFFAOYSA-N	No	4.7	329.235	0
168623	bornaprine hydrochloride			C21H32ClNO2	CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C3=CC=CC=C3.Cl	ODVPRPWQGNOPAY-UHFFFAOYSA-N	Yes	NA	365.212	0
159679	13537-24-1			Cl3FeO12	[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Fe+3]	LHOWRPZTCLUDOI-UHFFFAOYSA-K	Yes	NA	352.78	0
82844	Platinum oxide			OPt	O=[Pt]	MUMZUERVLWJKNR-UHFFFAOYSA-N	No	NA	210.96	0
219973	2-Nitrophenyl hexopyranoside			C12H15NO8	C1=CC=C(C(=C1)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	KUWPCJHYPSUOFW-UHFFFAOYSA-N	No	-1.2	301.08	0
5312972	5,12-dihydroxy-6,8,10,14-eicosatetraenoic acid		HMDB0062409	C20H32O4	CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	VNYSSYRCGWBHLG-XUOUMLBJSA-N	No	4.1	336.23	0
6454339	Hdhv D3			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3CO)O)C	AJXHPHZACZICEG-AXNHMIKBSA-N	No	7	402.35	0
6441087	6beta-Prostaglandin I1			C20H34O5	CCCCCC(C=CC1C2CC(OC2CC1O)CCCCC(=O)O)O	RJADQDXZYFCVHV-JQMWNLLFSA-N	No	2.9	354.241	0
6434107	PGE2 methyl ester			C21H34O5	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC)O)O	WGCXTGBZBFBQPP-APRSVDTJSA-N	No	3.1	366.241	0
94206	D-Alloisoleucine	C21092		C6H13NO2	CCC(C)C(C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N	No	-1.7	131.095	0
6472	Caramiphen			C18H27NO2	CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2	OFAIGZWCDGNZGT-UHFFFAOYSA-N	No	3.9	289.204	0
85558	1,1-Cyclopentanediacetic acid			C9H14O4	C1CCC(C1)(CC(=O)O)CC(=O)O	FWPVKDFOUXHOKQ-UHFFFAOYSA-N	No	1.3	186.089	0
52921562	3-cephem-4-carboxylic acid			C7H7NO3S	C1C=C(N2C(S1)CC2=O)C(=O)O	IKWLIQXIPRUIDU-ZCFIWIBFSA-N	No	0	185.015	0
135111	Lanthanum hydroxide			H3LaO3	[OH-].[OH-].[OH-].[La+3]	YXEUGTSPQFTXTR-UHFFFAOYSA-K	Yes	NA	189.915	0
6730	Bis(4-chlorophenyl)acetic acid	C06640		C14H10Cl2O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl	YIOCIFXUGBYCJR-UHFFFAOYSA-N	No	4.5	280.006	0
31722	2-amino-2-phenylpropanoic acid			C9H11NO2	CC(C1=CC=CC=C1)(C(=O)O)N	HTCSFFGLRQDZDE-UHFFFAOYSA-N	No	-1.5	165.079	0
12814	OCTACHLOROCYCLOPENTENE			C5Cl8	C1(=C(C(C(C1(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl	DMZRCHJVWAKCAX-UHFFFAOYSA-N	No	4.6	343.745	0
25229	Iocarmic acid	D01099		C24H20I6N4O8	CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I	SMQYOVYWPWASGU-UHFFFAOYSA-N	No	4.1	1253.555	0
20055340	Ioglunide			C18H24I3N3O9	CC(=O)N(C)C1=C(C(=C(C(=C1I)NC(=O)C(C(C(C(CO)O)O)O)O)I)C(=O)NCCO)I	ODYPLCHSCOJEIZ-SFNQMWQSSA-N	No	-2.2	806.865	0
5907	UNII-33Y29OWS6X			C18H39N3O	CCN(CC)CCN(CCC(C)C)C(=O)N(C(C)C)C(C)C	PNRXGUVIQVEQMN-UHFFFAOYSA-N	No	3.8	313.309	0
35740	Iodoxamic acid	D01312		C26H26I6N2O10	C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I	WWVAPFRKZMUPHZ-UHFFFAOYSA-N	No	4.2	1287.586	0
13313	NORGESTRIENONE	D07220		C20H22O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(C#C)O	GVDMJXQHPUYPHP-FYQPLNBISA-N	No	1.8	294.162	0
19039	Meglumine iodipamide			C34H48I6N4O16	CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I	DGIAUNUPXILTJW-UHFFFAOYSA-N	Yes	NA	1529.733	0
15942842	IOSULAMIDE MEGLUMINE	D04590		C35H45I6N5O15S	CCN(C1=C(C(=C(C(=C1I)NC(=O)CCS(=O)(=O)CCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)N(CC)C(=O)C)I)I)C(=O)O)I)C(=O)C.CNCC(C(C(C(CO)O)O)O)O	IRYYCWRQWAKJMU-WZTVWXICSA-N	Yes	NA	1568.69	0
13071731	5-Fluoro-2'-deoxyuridine			C9H11FN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O	ODKNJVUHOIMIIZ-FSDSQADBSA-N	No	-1.2	246.065	0
23665647	Potassium tert-butoxide			C4H9KO	CC(C)(C)[O-].[K+]	LPNYRYFBWFDTMA-UHFFFAOYSA-N	Yes	NA	112.029	0
124956	FD-1			C12H15FN2O4	C1CC(OC1)N2C=C(C(=O)N(C2=O)C3CCCO3)F	FLMBDTNCANYTCP-UHFFFAOYSA-N	No	0.7	270.102	0
43585	TIOPINAC	D06156		C16H12O3S	C1C2=CC=CC=C2C(=O)C3=C(S1)C=C(C=C3)CC(=O)O	KLIVRBFRQSOGQI-UHFFFAOYSA-N	No	3	284.051	0
10335195	2-HYDROXYESTRIOL			C18H24O4	CC12CCC3C(C1CC(C2O)O)CCC4=CC(=C(C=C34)O)O	ZUGCDOZAVASBQT-SLVREZFOSA-N	No	2.1	304.167	0
16218950	74938-88-8			C8H10ClFN2O2S	C1=CC(=CC=C1CS(=O)(=O)F)C(=N)N.Cl	KHLLRHIUKOJXLL-UHFFFAOYSA-N	Yes	NA	252.014	0
5748693	Macromomycin B			C12H11NO5	COC1=CC2=C(C(=C1)C(=O)OC)NC(=O)C(=C)O2	HXKWEZFTHHFQMB-UHFFFAOYSA-N	No	1.3	249.064	0
65279	2,2,2-Trifluoro-N,N-bis(trimethylsilyl)acetamide			C8H18F3NOSi2	C[Si](C)(C)N(C(=O)C(F)(F)F)[Si](C)(C)C	RZYHXKLKJRGJGP-UHFFFAOYSA-N	No	NA	257.088	0
173894	BRN 0889274			C14H10N2O4	COC1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)C(=O)O	PNVRFQIVLRDFMU-UHFFFAOYSA-N	No	0.8	270.064	0
86743825	Methylpotassium			CH4K	C.[K]	BHGADZKHWXCHKX-UHFFFAOYSA-N	Yes	NA	54.995	0
64785	Isosaccharino-1,4-lactone			C6H10O5	C1C(OC(=O)C1(CO)O)CO	KMUZIMNQBZNRHZ-NJGYIYPDSA-N	No	-1.3	162.053	0
600934	2-Ethyl-2-(p-tolyl)malonamide			C12H16N2O2	CCC(C1=CC=C(C=C1)C)(C(=O)N)C(=O)N	OUDOLYGETKWQIK-UHFFFAOYSA-N	No	0.5	220.121	0
162135	Patrinoside	C11640		C21H34O11	CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O	BGDMXWQJUGENQP-QPCLWJSESA-N	No	-1.1	462.21	0
101744084	Sodium folate			C19H17N7Na2O6	C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)[O-].[Na+].[Na+]	SWIRFWUEJODNRG-LTCKWSDVSA-L	Yes	NA	485.104	0
124317	AIDDU			C9H12IN3O4	C1C(C(OC1N2C=C(C(=O)NC2=O)I)CN)O	UNJJHOQIVSZFDN-RRKCRQDMSA-N	No	-1.2	352.987	0
12005	2,4-DIBROMOPHENOL	C14521	HMDB0032079	C6H4Br2O	C1=CC(=C(C=C1Br)Br)O	FAXWFCTVSHEODL-UHFFFAOYSA-N	No	3.2	251.861	0
3018234	71683-26-6			C16H22O3	CCCC(CCC)C(=O)OCC(=O)C1=CC=CC=C1	AYODBLPOZVDJEL-UHFFFAOYSA-N	No	4.4	262.157	0
441358	Nortriptyline hydrochloride	D00816		C19H22ClN	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	SHAYBENGXDALFF-UHFFFAOYSA-N	Yes	NA	299.144	0
632727	Cholesteryl linolenate			C45H74O2	CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	FYMCIBHUFSIWCE-UHFFFAOYSA-N	No	15.2	646.569	0
25353	SULFUR DICHLORIDE			Cl2S	S(Cl)Cl	FWMUJAIKEJWSSY-UHFFFAOYSA-N	No	2	101.91	0
68839	Bromamid			C11H15BrN2O	CN(C)C(=O)CCNC1=CC=C(C=C1)Br	ICBQXEWYZVQCFH-UHFFFAOYSA-N	No	2.6	270.037	0
640024	4-(Dimethylamino)stilbene			C16H17N	CN(C)C1=CC=C(C=C1)C=CC2=CC=CC=C2	XGHHHPDRXLIMPM-CMDGGOBGSA-N	No	4.6	223.136	0
1550639	cis-4-Dimethylaminostilbene			C16H17N	CN(C)C1=CC=C(C=C1)C=CC2=CC=CC=C2	XGHHHPDRXLIMPM-HJWRWDBZSA-N	No	4.6	223.136	0
119433	4-Dimethylaminobibenzyl			C16H19N	CN(C)C1=CC=C(C=C1)CCC2=CC=CC=C2	YVKSFPDFFIXAES-UHFFFAOYSA-N	No	4.3	225.152	0
25021237	cis-4-Stilbenamine			C14H13N	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)N	VFPLSXYJYAKZCT-SREVYHEPSA-N	No	3.8	195.105	0
139378	aminostilbene			C14H13N	C1=CC=C(C=C1)C=CC2=CC=CC=C2N	BIEFDNUEROKZRA-UHFFFAOYSA-N	No	3.5	195.105	0
225755	21-Dehydrocortisol			C21H28O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)C=O)O)C)O	JIELFMXLFHFDRT-VWUMJDOOSA-N	No	1.9	360.194	0
107559	1,3-Butanediol-1,3-dioctanoate			C20H38O4	CCCCCCCC(=O)OCCC(C)OC(=O)CCCCCCC	LFESLSYSZQYEIZ-UHFFFAOYSA-N	No	6.8	342.277	0
5283102	PGF2 methyl ester			C21H36O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)OC)O)O)O	PJDMFGSFLLCCAO-NVRZHKMMSA-N	No	3	368.256	0
31346	Methiodal			CH3IO3S	C(S(=O)(=O)O)I	RDFJFVXMRYVOAC-UHFFFAOYSA-N	No	-0.1	221.885	0
194359	Pepstatyl-arginine methyl ester			C41H77N9O10	CC(C)CC(C(CC(=O)NC(C)C(=O)NC(CC(C)C)C(CC(=O)NC(CCCN=C(N)N)C(=O)OC)O)O)NC(C(C)C)C(=O)NC(=O)C(C(C)C)NC(=O)CC(C)C	KDYMFVJJBFHWFB-IEXNTVKMSA-N	No	1.9	855.579	0
12714065	(S)-Methyl 2-amino-5-guanidinopentanoate hydrochloride			C7H17ClN4O2	COC(=O)C(CCCN=C(N)N)N.Cl	XKVHMRBXIJTLBM-JEDNCBNOSA-N	Yes	NA	224.104	0
49996	67888-96-4			C12H5Br5	C1=CC(=C(C=C1Br)C2=CC(=C(C=C2Br)Br)Br)Br	OELBLPCWLAWABI-UHFFFAOYSA-N	No	7.1	547.627	0
6336342	100757-73-1			C10H14BO	[B](CCCCC1=CC=CC=C1)O	JBIFQISDEUDMFP-UHFFFAOYSA-N	No	NA	161.114	0
107888	2,4,5,3',4'-Pentabromobiphenyl			C12H5Br5	C1=CC(=C(C=C1C2=CC(=C(C=C2Br)Br)Br)Br)Br	YOQVIFKWRYWBEP-UHFFFAOYSA-N	No	7	547.627	0
1208	Norcyclazocine			C14H19NO	CC1C2CC3=C(C1(CCN2)C)C=C(C=C3)O	DXESFJJJWBHLJX-UHFFFAOYSA-N	No	1.3	217.147	0
129010897	Napa-DP-insulin			C253H372N68O77S6	CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC1CSSCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)CO)C)NC1=O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)CC4=C(C=C(C=C4)N=[N+]=[N-])[N+](=O)[O-])CO)CC5=CN=CN5)CC(C)C)C(C)C)CCC(=O)O)C)CC(C)C)CC6=CC=C(C=C6)O)CC(C)C)C(C)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC7=CC=CC=C7)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC9=CC=C(C=C9)O)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(=O)NC(CC(=O)N)C(=O)O)CC1=CC=C(C=C1)O)CC(=O)N)CCC(=O)O)CC(C)C)CCC(=O)N)CC1=CC=C(C=C1)O)CC(C)C)CO)NC(=O)CN	NHTISMIYMRERMF-WAHCEDKLSA-N	No	-9.2	5788.568	0
443967	BETAMETHASONE ACETATE	D01402		C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-QZIXMDIESA-N	No	2.8	434.21	0
7389	p-Arsanilic acid	D02988		C6H8AsNO3	C1=CC(=CC=C1N)[As](=O)(O)O	XKNKHVGWJDPIRJ-UHFFFAOYSA-N	No	NA	216.972	0
54682511	Magnesium Ascorbate			C12H14MgO12	C(C(C1C(=C(C(=O)O1)[O-])O)O)O.C(C(C1C(=C(C(=O)O1)[O-])O)O)O.[Mg+2]	AIOKQVJVNPDJKA-ZZMNMWMASA-L	Yes	NA	374.034	0
12696609	2-chloroethylazohydroxide			C2H5ClN2O	C(CCl)NN=O	KZWFBSJROPPEQU-UHFFFAOYSA-N	No	0.6	108.009	0
71300369	Cefuroxime lysine			C22H30N6O10S	CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O.C(CCN)CC(C(=O)O)N	CWTDDXMYNOJAMX-QWFHXNHVSA-N	Yes	NA	570.174	0
193559	L-Prolyl-L-prolyl-L-alanine			C13H21N3O4	CC(C(=O)O)NC(=O)C1CCCN1C(=O)C2CCCN2	KDBHVPXBQADZKY-GUBZILKMSA-N	No	-2.6	283.153	0
14162547	Melitensin			C15H22O4	CC1C2C(CC(C(C2OC1=O)C(=C)CO)(C)C=C)O	BJNRYKWHTCAVLA-JSXSYOHWSA-N	No	1.9	266.152	0
129830005	alanine pyruvate glutamate			C11H16N2O9	CC(C(=O)OOC(=O)CCC(C(=O)OOC(=O)C(=O)C)N)N	SMBKKLWVPFAWOV-NQPNHJOESA-N	No	-1	320.086	0
7181	Sulfaethidole	D02449		C10H12N4O2S2	CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	SVYBEBLNQGDRHF-UHFFFAOYSA-N	No	1	284.04	0
44153003	2-(2,2-Diphenylethyl)naphthalene			C24H20	C1=CC=C(C=C1)C(CC2=CC3=CC=CC=C3C=C2)C4=CC=CC=C4	GENJMXIHTCMPOR-UHFFFAOYSA-N	No	7.3	308.157	0
16727373	Tin indium oxide			H2InOSn	O.[In].[Sn]	MRNHPUHPBOKKQT-UHFFFAOYSA-N	Yes	NA	252.817	0
218713	A 224			C17H29ClN2O2	CCCCCOC1=CC=CC(=C1)NC(=O)CN(CC)CC.Cl	MNCBYTGTMIMHHC-UHFFFAOYSA-N	Yes	NA	328.192	0
14434594	trichloroacetyl			C2Cl3O	[C](=O)C(Cl)(Cl)Cl	UTQNKKSJPHTPBS-UHFFFAOYSA-N	No	1.6	144.901	0
6420	TRICHLOROACETYL CHLORIDE			C2Cl4O	C(=O)(C(Cl)(Cl)Cl)Cl	PVFOMCVHYWHZJE-UHFFFAOYSA-N	No	2.6	181.867	0
18764585	bicarbonate oxygen			C2H2O7	C(=O)(O)OOOC(=O)O	MHXBJYZFHGYPRH-UHFFFAOYSA-N	No	0.4	137.98	0
12525724	3,4,5,6-Tetrachloropyridin-2-ol			C5HCl4NO	C1(=C(C(=O)NC(=C1Cl)Cl)Cl)Cl	PYBJKNPWSJPKDG-UHFFFAOYSA-N	No	2.6	232.878	0
9902403	Ethylenediaminetetraacetic acid disodium salt			C10H16N2Na2O8+2	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Na+].[Na+]	ZGTMUACCHSMWAC-UHFFFAOYSA-N	Yes	NA	338.07	2
197893	Morpholino-beta-thalidomide			C18H19N3O5	C1COCCN1CN2C(=O)CC(CC2=O)N3C(=O)C4=CC=CC=C4C3=O	FDOBAWPDCWCNRJ-UHFFFAOYSA-N	No	-0.4	357.132	0
73973	Sodium selenide			Na2Se	[Na+].[Na+].[Se-2]	VPQBLCVGUWPDHV-UHFFFAOYSA-N	Yes	NA	125.896	0
129635475	3-diphosphoglyceric acid			C3H4O8P2	C(C(=O)O)(C(O)(P(=O)=O)P(=O)=O)O	YEFJYYIIBNWRQV-UHFFFAOYSA-N	No	-4.5	229.938	0
91632	Photomirex			C10HCl11	C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl	KFDNXHKRTQRVGV-UHFFFAOYSA-N	No	5	509.659	0
12002	1,2,4-TRIBROMOBENZENE			C6H3Br3	C1=CC(=C(C=C1Br)Br)Br	FWAJPSIPOULHHH-UHFFFAOYSA-N	No	4.3	313.776	0
5487242	70393-86-1			C12H11NO6	COC1=C(C=C2C(=C1)C(=O)C(=CN2OC)C(=O)O)O	XNEDYIJMGCYHKB-UHFFFAOYSA-N	No	1.6	265.059	0
13321909	Apo-8'-carotenoic Acid			C30H40O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C)C	MREKHRDVEZGVPJ-CUIXVSHYSA-N	No	9.4	432.303	0
22621594	SCHEMBL7708493			C17H16O3	CCC(C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O	GTVQLCITSHHVSV-UHFFFAOYSA-N	No	3.7	268.11	0
6346	DIIODOMETHANE			CH2I2	C(I)I	NZZFYRREKKOMAT-UHFFFAOYSA-N	No	2.3	267.825	0
6735	1-Indanone	C01504	HMDB0059602	C9H8O	C1CC(=O)C2=CC=CC=C21	QNXSIUBBGPHDDE-UHFFFAOYSA-N	No	1.7	132.058	0
5319706	METHYL LINOLENATE			C19H32O2	CCC=CCC=CCC=CCCCCCCCC(=O)OC	DVWSXZIHSUZZKJ-YSTUJMKBSA-N	No	6.2	292.24	0
164575	1H-phosphole			C4H5P	C1=CPC=C1	DJMUYABFXCIYSC-UHFFFAOYSA-N	No	0.5	84.013	0
101651477	FG-10			C54H90N18O15	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)N	RRSZSVIJXXDEKY-FECDPLHUSA-N	No	-6.1	1230.683	0
23720431	potassium arachidonate			C20H31KO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-].[K+]	IPXOZVJSGCOVAC-XVSDJDOKSA-M	Yes	NA	342.196	0
53696759	Boc-Glu-Lys-Lys-AMC			C32H48N6O9	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C	BRCAWRCEROGSRR-HJOGWXRNSA-N	No	-1.6	660.348	0
160134	Clofibride	D07188		C16H22ClNO4	CC(C)(C(=O)OCCCC(=O)N(C)C)OC1=CC=C(C=C1)Cl	CXQGFLBVUNUQIA-UHFFFAOYSA-N	No	2.8	327.124	0
54760	LORZAFONE			C18H17Cl2N3O3	CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl)C(=O)CNC(=O)CN	RCPMGOCZIHMTRD-UHFFFAOYSA-N	No	2.3	393.065	0
129816	6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diyl dibenzoate			C24H21NO4	C1CC2=CC(=C(C=C2CC1N)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4	GSKLFVJWZBQVTK-UHFFFAOYSA-N	No	4.5	387.147	0
194670	2-Amino-6-hydroxy-7-methoxytetralin			C11H15NO2	COC1=C(C=C2CCC(CC2=C1)N)O	WPHLBICEFOKYFW-UHFFFAOYSA-N	No	1.3	193.11	0
37631	5,6-Adtn			C10H13NO2	C1CC2=C(CC1N)C=CC(=C2O)O	FSMRTTIHBZCVJG-UHFFFAOYSA-N	No	1	179.095	0
54686764	DEMECLOCYCLINE HYDROCHLORIDE	D00290		C21H22Cl2N2O8	CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.Cl	OAPVUSSHCBRCOL-KBHRXELFSA-N	Yes	NA	500.075	0
52923870	PC(P-16:0/12:0)			C36H72NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	KDUHPMVKMKVSNJ-HWZZGRHZSA-N	No	11.8	661.505	0
42607430	PC(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0011262	C48H84NO7P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	TXHZYNSTTCIWMJ-RXSQUPBGSA-N	No	14.2	817.599	0
53480751	PC(P-18:1(11Z)/18:4(6Z,9Z,12Z,15Z))		HMDB0011280	C44H78NO7P	CCCCCCC=CCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC	DBMSAJFSJLCYLI-YAYDGDQKSA-N	No	12.2	763.552	0
24779513	PC(P-18:1(9Z)/0:0)		HMDB0010408	C26H52NO6P	CCCCCCCCC=CCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)O	KJUNGQXFZYMUOH-FKWLWHCOSA-N	No	6.3	505.353	0
52924024	PC(P-20:0/20:5(5Z,8Z,11Z,14Z,17Z))			C48H86NO7P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	XYEFBZWZKDHDHK-QEMRSRFUSA-N	No	14.7	819.614	0
52924034	PC(P-20:0/22:4(7Z,10Z,13Z,16Z))			C50H92NO7P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	NLEDXBSUDVLSEN-UFFJXODHSA-N	No	16.4	849.661	0
9547000	PE(14:0/16:0)		HMDB0008824	C35H70NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN	FXNACVVCWBVCGD-MGBGTMOVSA-N	No	9.2	663.484	0
52924930	PE(15:0/18:0)		HMDB0008892	C38H76NO8P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN	OZKFXEPRCADVOK-PSXMRANNSA-N	No	10.8	705.531	0
52924230	PE(16:1(9Z)/19:0)			C40H78NO8P	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN	XCZHCGOXFBCADO-GFPLNVHWSA-N	No	11	731.547	0
53479639	GPEtn(40:3)		HMDB0009041	C45H84NO8P	CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	CYQKHPZVMRGJPJ-PLUDNLSZSA-N	No	12	797.593	0
52924899	PE(18:1(9Z)/16:1(9Z))		HMDB0009056	C39H74NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC	UIELPOKGTOHFNL-AVWHJSSGSA-N	No	9.5	715.515	0
52924371	PE(18:2(9Z,12Z)/20:1(11Z))		HMDB0009098	C43H80NO8P	CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN	HTGZPJYPNOSQPJ-IHDWCTMISA-N	No	11	769.562	0
52924397	PE(18:3(6Z,9Z,12Z)/19:0)			C42H78NO8P	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN	HGWYNNCIXSKOCD-DDSUEHPFSA-N	No	10.7	755.547	0
52924434	PE(18:3(9Z,12Z,15Z)/22:0)		HMDB0009171	C45H84NO8P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN	UMWOQTVSVNCURP-VFTHXXHWSA-N	No	12.3	797.593	0
53479695	PE(18:3(9Z,12Z,15Z)/P-18:1(11Z))		HMDB0009182	C41H74NO7P	CCCCCCC=CCCCCCCCCC=COC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN	LZKMZMYNPDCEHB-GPCLIJNSSA-N	No	9.7	723.52	0
53479710	GPEtn(20:0/20:4n3)		HMDB0009235	C45H82NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC	MIPOZDXFSKBSGM-IMYCSHPSSA-N	No	11.6	795.578	0
53479740	PE(20:2(11Z,14Z)/P-18:1(11Z))		HMDB0009314	C43H80NO7P	CCCCCCC=CCCCCCCCCC=COC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN	AFRTZFQQOQHPJT-CCWLTMEVSA-N	No	11.5	753.567	0
53479841	PE(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z))		HMDB0009479	C43H74NO7P	CCCCCCC=CCCCCCCCCC=COC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN	SBDGZMPEYDBDCB-FSOAWXQVSA-N	No	9.4	747.52	0
52924755	PE(22:1(11Z)/18:3(6Z,9Z,12Z))			C45H82NO8P	CCCCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC=CCC=CCC=CCCCCC	JOHKAUGDPJZRBJ-JSVBHIKJSA-N	No	11.4	795.578	0
52924777	PE(22:2(13Z,16Z)/15:1(9Z))			C42H78NO8P	CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN	JWUBQMWANXMBDM-OKOUAWACSA-N	No	10.4	755.547	0
53479893	PE(22:2(13Z,16Z)/P-16:0)		HMDB0009576	C43H82NO7P	CCCCCCCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN	WMGNZOBBKTUGGQ-IRSYNFPBSA-N	No	12.4	755.583	0
52924808	PE(22:4(7Z,10Z,13Z,16Z)/15:1(9Z))			C42H74NO8P	CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN	KNOOTSNCDVJBRP-DUDWQIJOSA-N	No	9	751.515	0
53479907	PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z))		HMDB0009611	C45H80NO7P	CCCCCCC=CCCCCCCCCC=COC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN	FISVEBQJGBZOPW-USOCFQKQSA-N	No	11.2	777.567	0
52924841	PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:1(9Z))			C44H74NO8P	CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN	QBDWINPSWKZGIR-PXMVNPLVSA-N	No	8.9	775.515	0
52924850	PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))			C46H78NO8P	CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN	RGVHPEHHUZEEBO-YHBKPQCSSA-N	No	10	803.547	0
52924857	PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/21:0)			C48H84NO8P	CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN	PHVVYVMCBRVWPG-DCYADZLSSA-N	No	12	833.593	0
52924956	PE(O-16:0/12:0)			C33H68NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC	TXHQKPCKZVOXPK-JGCGQSQUSA-N	No	8.5	621.473	0
52924957	PE(O-16:0/13:0)			C34H70NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC	NDIULWDDKANRGE-MGBGTMOVSA-N	No	9	635.489	0
52924963	PE(O-16:0/17:1(9Z))			C38H76NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCC	LDSPELKUOUZSNN-HTWJHTIYSA-N	No	10.3	689.536	0
9547046	PE(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z))			C43H78NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC	DHHREGPDDQTYPB-UNRGBGOYSA-N	No	10.4	751.552	0
42607469	1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine		HMDB0011152	C21H44NO6P	CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)O	QYTPGOPLNFESQC-NUTQULCTSA-N	No	2.9	437.291	0
52929793	PE(P-16:0/20:4(6E,8Z,11Z,14Z)(5OH[S]))			C41H74NO8P	CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC(C=CC=CCC=CCC=CCCCCC)O	UJUOJVKUPIFXHE-BMFLBSJVSA-N	No	8.9	739.515	0
70698993	PE-Cer(d14:1(4E)/23:0)			C39H79N2O6P	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(C=CCCCCCCCCC)O	DAJDHSUNMLBGKS-GWQJGLRPSA-N	No	10.7	702.568	0
73386	Petunidin chloride	C08727	HMDB0131422	C16H13ClO7	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]	QULMBDNPZCFSPR-UHFFFAOYSA-N	Yes	NA	352.035	0
44256972	Petunidin 3,7-di-(6-malonylglucoside)			C34H37O23+	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O	KFNIYQMLDQZODP-IBMDIIAYSA-O	No	NA	813.173	1
52927205	PG(12:0/18:0)			C36H71O10P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(CO)O	HLUNRBJVJBCPOS-SZAHLOSFSA-N	No	11.1	694.478	0
52926429	PG(15:1(9Z)/14:1(9Z))			C35H65O10P	CCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCC	FCJNEWSMZORYJG-XHUFWTAKSA-N	No	8.7	676.432	0
52926775	PG(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C47H79O10P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	LNPMRTGVHOWMKC-UGLGDMGDSA-N	No	11.9	834.541	0
52927461	PG(P-20:0/0:0)			C26H53O8P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(CO)O)O	SWMIHWCPUTVGEX-JQDZGVMXSA-N	No	7	524.348	0
53481824	PGP(18:0/18:1n9)		HMDB0013506	C42H82O13P2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC	BMZNSWFWGALIKJ-QIJYXWHJSA-N	No	12.3	856.523	0
52931250	Phalluside-1			C41H75NO9	CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)C=CCCCCCCC)O)O	ZPIDQCCSHHXKMD-UYRUDBCTSA-N	No	9.8	725.544	0
52927485	PI(12:0/21:0)			C42H81O13P	CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	XASISADBKAQFMW-AHOOHDHWSA-N	No	10.8	824.541	0
5771758	PI(16:0/18:1(9Z))		HMDB0009783	C43H81O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC	PDLAMJKMOKWLAJ-PVPULFMTSA-N	No	10.4	836.541	0
52928327	PI(16:0/20:5(5Z,8Z,11Z,14Z,17Z))			C45H77O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	FQGSWQFJOVVRRB-WMDDFRNISA-N	No	8.7	856.51	0
52928304	PI(18:1(9Z)/16:1(9Z))		HMDB0009835	C43H79O13P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCC	BDRPKQLVISVUCU-XSNROGEISA-N	No	9.5	834.526	0
53480080	PI(18:1(9Z)/18:1(11Z))		HMDB0009836	C45H83O13P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCC	LORSZBNSYOKZNV-BQOIPSJLSA-N	No	10.5	862.557	0
52927751	PI(18:1(9Z)/18:3(6Z,9Z,12Z))		HMDB0009839	C45H79O13P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCC=CCC=CCC=CCCCCC	QQQIZZJWFPGZFU-RNEJMWJHSA-N	No	9.2	858.526	0
52927832	PI(18:3(9Z,12Z,15Z)/19:0)			C46H83O13P	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	SZSJLCKQMHEOML-HALGISAESA-N	No	10.6	874.557	0
52927844	PI(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))			C49H81O13P	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	MOOAXIMECUNBCP-IUUAYYFBSA-N	No	9.3	908.541	0
52927852	PI(18:4(6Z,9Z,12Z,15Z)/16:0)			C43H75O13P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	DKUQKSUKCJKLRZ-CJUMHZMOSA-N	No	8.3	830.495	0
52927902	PI(19:1(9Z)/13:0)			C41H77O13P	CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	SJVJQPXFIJCNAI-ZCBKKKGBSA-N	No	9.3	808.51	0
52927927	PI(19:1(9Z)/22:0)			C50H95O13P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	HCGMJIKEPJMAGG-LNSPELMQSA-N	No	14.2	934.651	0
52927941	PI(20:0/19:0)			C48H93O13P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCCC	MJQLTDUTSFDXQS-HFZYCPDNSA-N	No	14	908.635	0
52928054	PI(20:4(5Z,8Z,11Z,14Z)/18:3(6Z,9Z,12Z))			C47H77O13P	CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	VLSHLZWIHVUOTB-FEDSHPMWSA-N	No	8.2	880.51	0
52928055	PI(20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z))			C47H77O13P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC	PODSGZJKYAWUCF-LSCQCGIBSA-N	No	8.2	880.51	0
52928116	PI(21:0/20:2(11Z,14Z))			C50H93O13P	CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCC=CCC=CCCCCC	XSLJINBDVFQRSL-HETKCHGPSA-N	No	13.5	932.635	0
52928173	PI(22:1(11Z)/22:0)			C53H101O13P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	RKGDJLCELSUPSL-OCTQFMHLSA-N	No	15.8	976.698	0
52928237	PI(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z))			C53H91O13P	CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	HMSHCMUMEJPWNX-UTKMNURUSA-N	No	12.1	966.62	0
52928456	PI(O-20:0/12:0)			C41H81O12P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCC	LGYSUTXLUDSTDF-WINBGVEWSA-N	No	10.6	796.547	0
52928482	PI(O-20:0/22:2(13Z,16Z))			C51H97O12P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	IZLPAHJPPOHXHJ-BKSQVZIESA-N	No	14.4	932.672	0
52928539	PI(P-18:0/14:1(9Z))			C41H77O12P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCC	XYGUOUDNGYJEDU-SONYYVNBSA-N	No	9.8	792.515	0
52928589	PI(P-20:0/21:0)			C50H97O12P	CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	LAXBKMAEOPUBQC-FNWAGEJFSA-N	No	15.7	920.672	0
42607858	Pinocembrin 7-O-neohesperidoside 3'''-O-acetate			C29H34O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)OC(=O)C)O	WNCCOUHWSQKGPO-UHFFFAOYSA-N	No	0.4	606.195	0
24847855	Oxidized polyethylene		HMDB0032472	C12H20O5	CC(C(CCCCC=O)O)C(=O)CCC(=O)O	AZUZXOSWBOBCJY-UHFFFAOYSA-N	No	-0.2	244.131	0
4916	PROCATEROL	D08424		C16H22N2O3	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C	FKNXQNWAXFXVNW-UHFFFAOYSA-N	No	1.5	290.163	0
42608371	Prosopinine			C16H33NO3	CCC(CCCCCCCC1CCC(C(N1)CO)O)O	SEUBYHFHBZVRCC-QGAIPKOMSA-N	No	3	287.246	0
53394162	Prostaglandin E2 p-acetamidophenyl ester			C28H39NO6	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC2=CC=C(C=C2)NC(=O)C)O)O	CNFZDRIMILJQQC-UHFFFAOYSA-N	No	3.9	485.278	0
52925597	PS(19:1(9Z)/16:1(9Z))			C41H76NO10P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCC	JPKMENBYEXXYOZ-BILDVAMGSA-N	No	9.7	773.521	0
52925972	PS(20:0/20:0)		HMDB0112523	C46H90NO10P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCC	LWULKYWSUOIQRQ-QAZBPYKKSA-N	No	14.2	847.63	0
5283503	PS(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C49H84NO10P	CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	AXNSCHNUPJRRCT-XAMIKVCJSA-N	No	11.7	877.583	0
52925885	PS(22:2(13Z,16Z)/20:0)		HMDB0112773	C48H90NO10P	CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N	GDWNLTGJVNCRIZ-BWJAGKHMSA-N	No	13.7	871.63	0
52926302	1-octadecyl-glycero-3-phosphoserine			C24H50NO8P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)O	LLZPQHOZAQNDCM-PKTZIBPZSA-N	No	3.5	511.327	0
52926223	PS(P-18:0/18:3(6Z,9Z,12Z))			C42H76NO9P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC=CCC=CCC=CCCCCC	QESLPDRCHITMIM-ATNRKJKCSA-N	No	10.3	769.526	0
52926254	PS(P-20:0/18:4(6Z,9Z,12Z,15Z))			C44H78NO9P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC=CCC=CCC=CCC=CCC	VWUICCZPDWHBKV-LJNVEGNXSA-N	No	10.7	795.541	0
52926266	PS(P-20:0/22:2(13Z,16Z))			C48H90NO9P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	LLQQZSNCFXYOAP-XUDGWLFUSA-N	No	14.2	855.635	0
5388496	Punicalin			C34H22O22	C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O	IQHIEHIKNWLKFB-UHFFFAOYSA-N	No	-0.3	782.06	0
132942	Bullatanocin	C08505	HMDB0034739	C37H66O8	CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O	HKMBLJVHVBJAIH-UHFFFAOYSA-N	No	8.2	638.476	0
44259254	Quercetin 3-glucuronide-7-rutinoside			C33H38O22	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O)O	KEMVXZFKRXUWEW-YXBFVRRBSA-N	No	-2.8	786.185	0
5280954	rescinnamine	"C06540;D00198"		C35H42N2O9	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC	SZLZWPPUNLXJEA-QEGASFHISA-N	No	4.5	634.289	0
626805	Rhazidigenine Nb-oxide		HMDB0030263	C19H26N2O2	CCC12CCC[N+](C1)(CCC3(C(=NC4=CC=CC=C43)CC2)O)[O-]	DJKWUXVCQNIASK-UHFFFAOYSA-N	No	2	314.199	0
1201546	RHODANINE	C07280		C3H3NOS2	C1C(=O)NC(=S)S1	KIWUVOGUEXMXSV-UHFFFAOYSA-N	No	0.7	132.966	0
14035695	Ribose 1,5-bisphosphate	C01151	HMDB0011688	C5H12O11P2	C(C1C(C(C(O1)OP(=O)(O)O)O)O)OP(=O)(O)O	AAAFZMYJJHWUPN-TXICZTDVSA-N	No	-4.7	309.985	0
25245902	S-(Indolylmethylthiohydroximoyl)-L-cysteine	C16518		C13H15N3O3S	C1=CC=C2C(=C1)C(=CN2)CC(=NO)SCC(C(=O)O)N	GREVXYZKHGJYAU-HPCMQXCGSA-N	No	-1.1	293.083	0
62367	4-Thujanol			C10H18O	CC(C)C12CCC(C1C2)(C)O	KXSDPILWMGFJMM-UHFFFAOYSA-N	No	2.1	154.136	0
4482272	Salannin			C34H44O9	CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C	CJHBVBNPNXOWBA-UHFFFAOYSA-N	No	3.9	596.299	0
440938	Salicin-6P	C06188		C13H19O10P	C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O	FSJKOMDYZYBBLV-UJPOAAIJSA-N	No	-2.9	366.072	0
131752592	Sanguiin H3		HMDB0039257	C68H48O44	C1C2C(C3C(C(O2)C(=O)OC4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C(C(=C7OC9=CC(=CC(=C9O)O)C(=O)OC1C2C(C(C(O1)CO)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)O	QGTWCCDWNSBQNG-UHFFFAOYSA-N	No	2.5	1568.152	0
10790775	Sarcoaldesterol A	C19656		C30H52O4	CC(C)C(C)C1(CC1C(C)C2CCC3C2(CC(C4C3CC(C5(C4(CCC(C5)O)C)O)O)O)C)C	WIHVWOTVUSDCRF-LYBIKMEUSA-N	No	6	476.387	0
56928143	Sclerocitrin	C19978		C36H22O17	C1C2C3(C(C4C(=CC(=O)C4(C3C1=O)O)C5=C(C(=C(C6=CC=C(C=C6)O)C(=O)O)OC5=O)O)C(=O)O2)C7=C(C(=C(C8=CC=C(C=C8)O)C(=O)O)OC7=O)O	SVYYSNVOFSSGHF-VYMFFPAYSA-N	No	-1	726.086	0
5281884	Valspodar	"C11213;D06277"		C63H111N11O12	CC=CCC(C)C(=O)C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C	YJDYDFNKCBANTM-QCWCSKBGSA-N	No	7.7	1213.841	0
122137	siroheme			C42H44FeN4O16	[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].CC1(C(C2=NC1=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=C2)[N-]5)CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])C(C3CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Fe+2]	DLKSSIHHLYNIKN-UHFFFAOYSA-L	Yes	NA	916.21	0
3082406	SK&F 91581	C11799		C8H14N4S	CNC(=S)NCCCC1=CN=CN1	RGIDMSNTKAZSFO-UHFFFAOYSA-N	No	0	198.094	0
52931147	SM(d16:1/18:0)			C39H79N2O6P	CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCC)O	OQCPQFVKIYWGRP-GWQJGLRPSA-N	No	12.3	702.568	0
52931179	SM(d18:1/20:1)			C43H85N2O6P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=CCCCCCCCC)O	MDRFMTLYKHBJTF-NQYLGBTJSA-N	No	13.5	756.615	0
46891684	C23 Sphingomyelin		HMDB0012105	C46H93N2O6P	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O	SXZWBNWTCVLZJN-NMIJJABPSA-N	No	16.1	800.677	0
52931209	SM(d18:2/23:0)			C46H91N2O6P	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCC=CCCC)O	JBDGKEXQKCCQFK-JWQIMADESA-N	No	15.1	798.661	0
52931151	SM(d19:1/16:0)			C40H81N2O6P	CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCCC)O	LHFJEPSCFVKEET-JXGHDCMNSA-N	No	12.8	716.583	0
80024	S-Methyl thiobenzoate		HMDB0029694	C8H8OS	CSC(=O)C1=CC=CC=C1	RQVWTMCUTHKGCM-UHFFFAOYSA-N	No	2.3	152.03	0
11131193	Sophoracoumestan B			C17H10O7	COC1=C(C=CC2=C1OC(=O)C3=C2OC4=CC5=C(C=C43)OCO5)O	WFBFYJLFWIJBFD-UHFFFAOYSA-N	No	2.9	326.043	0
9847290	sphingosylphosphorylcholine			C23H49N2O5P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)N)O	JLVSPVFPBBFMBE-HXSWCURESA-N	No	4.7	464.338	0
6436487	4-Methylumbelliferyl oleate			C28H40O4	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C	NKQFKJYKCVDLPT-KHPPLWFESA-N	No	9.5	440.293	0
3427831	Ethylammonium			C2H8N+	CC[NH3+]	QUSNBJAOOMFDIB-UHFFFAOYSA-O	No	-0.3	46.066	1
443090	17beta-estradiol 17-glucosiduronate			C24H31O8-	CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O	MTKNDAQYHASLID-QXYWQCSFSA-M	No	3.3	447.202	-1
7169	PHENYL BENZOATE			C13H10O2	C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2	FCJSHPDYVMKCHI-UHFFFAOYSA-N	No	3.6	198.068	0
5378821	Methyl retinoate			C21H30O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC)C)C	SREQLAJQLXPNMC-DXYSAURFSA-N	No	6.6	314.225	0
768170	1220-80-0			C13H19NO4S	CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)O	DNBHSCLUHQKGMD-LBPRGKRZSA-N	No	2.6	285.103	0
105014	Beauvericin	C11590		C45H57N3O9	CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C	GYSCAQFHASJXRS-UHFFFAOYSA-N	No	8.4	783.409	0
173643	Falirytmin			C24H36N2O6	CCOC1=CC=CC=C1OCC(CNCCNCC(COC2=CC=CC=C2OCC)O)O	LQRWQSNUPPEVHA-UHFFFAOYSA-N	No	2.8	448.257	0
2832202	Quinuclidine-3-carboxylic acid			C8H13NO2	C1CN2CCC1C(C2)C(=O)O	PUIHXLMMFNAYNW-UHFFFAOYSA-N	No	-2	155.095	0
12673436	Quinuclidine-3-carboxylic acid hydrochloride			C8H14ClNO2	C1CN2CCC1C(C2)C(=O)O.Cl	LXHNHXQYRPDFPN-UHFFFAOYSA-N	Yes	NA	191.071	0
168123	EO 122			C16H23ClN2O	CC1=C(C(=CC=C1)C)NC(=O)C2CN3CCC2CC3.Cl	GTSRHNPCDKADLH-UHFFFAOYSA-N	Yes	NA	294.15	0
10039965	N-acetylsulphadiazine			C12H12N4O3S	CC(=O)N(C1=NC=CC=N1)S(=O)(=O)C2=CC=C(C=C2)N	PNEIEYJEFQPQTO-UHFFFAOYSA-N	No	0.3	292.063	0
6331437	Sodium taurolithocholate			C26H45NNaO5S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.[Na]	YWXCPBUMOMIAJB-HRHHVWJRSA-N	Yes	NA	506.292	0
23351	Tripropargylamine			C9H9N	C#CCN(CC#C)CC#C	ZHOBJWVNWMQMLF-UHFFFAOYSA-N	No	1.3	131.073	0
99277	1197-51-9			C10H11N	C#CCNCC1=CC=CC=C1	LDYBFSGEBHSTOQ-UHFFFAOYSA-N	No	1.6	145.089	0
5283042	74872-89-2		HMDB0001244	C20H30O4	CCCCCC(=O)CCC1C=CC(=O)C1CC=CCCCC(=O)O	FMKLAIBZMCURLI-BFVRRIQPSA-N	No	3.4	334.214	0
5242	sodium oxamate			C2H2NNaO3	C(=O)(C(=O)[O-])N.[Na+]	RQVZIJIQDCGIKI-UHFFFAOYSA-M	Yes	NA	110.993	0
23616203	STRYCHNINE NITRATE			C21H23N3O5	C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75.[N+](=O)(O)[O-]	PCGVPMHGSJFFTI-ZEYGOCRCSA-N	Yes	NA	397.164	0
11099	4-(2-Amino-1-hydroxypropyl)phenol			C9H13NO2	CC(C(C1=CC=C(C=C1)O)O)N	JAYBQRKXEFDRER-UHFFFAOYSA-N	No	0.5	167.095	0
21696922	tetrahydrothiazine			C4H9NS	C1CCSNC1	AJZGFFKDLABHDD-UHFFFAOYSA-N	No	0.7	103.046	0
7841	ALLYL BROMIDE			C3H5Br	C=CCBr	BHELZAPQIKSEDF-UHFFFAOYSA-N	No	1.8	119.957	0
23714388	SCHEMBL11335997			C6H2Cl3NaS	C1=C(C(=CC(=C1Cl)Cl)Cl)[S-].[Na+]	VJFRNQYBVLEQBR-UHFFFAOYSA-M	Yes	NA	233.884	0
28718	CLONIXIN	D03555		C13H11ClN2O2	CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O	CLOMYZFHNHFSIQ-UHFFFAOYSA-N	No	3.8	262.051	0
698294	1-METHYL-3-PHENYLTHIOUREA			C8H10N2S	CNC(=S)NC1=CC=CC=C1	IGEQFPWPMCIYDF-UHFFFAOYSA-N	No	1.7	166.056	0
3034183	1-Butyl-3-phenylthiourea			C11H16N2S	CCCCNC(=S)NC1=CC=CC=C1	MXLMUGKRDLWVJZ-UHFFFAOYSA-N	No	2.3	208.103	0
10146	Nuciferine			C19H21NO2	CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC	ORJVQPIHKOARKV-OAHLLOKOSA-N	No	3.4	295.157	0
22266	Levomethadone hydrochloride	D08122		C21H28ClNO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl	FJQXCDYVZAHXNS-UNTBIKODSA-N	Yes	NA	345.186	0
33643	1-IODOPROPANE			C3H7I	CCCI	PVWOIHVRPOBWPI-UHFFFAOYSA-N	No	2.6	169.959	0
193492	Mefruside lactone			C13H17ClN2O6S2	CC1(CCC(=O)O1)CN(C)S(=O)(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N	UBRIMIXGZCAQOY-UHFFFAOYSA-N	No	0.5	396.022	0
170348	3-Amino-6-chloro-5-(2-chlorophenyl)-1-methylquinolin-2-one			C16H12Cl2N2O	CN1C2=C(C=C(C1=O)N)C(=C(C=C2)Cl)C3=CC=CC=C3Cl	CUHSUPOXQHQJPB-UHFFFAOYSA-N	No	3.9	318.033	0
11972	2-Acetamidophenol		HMDB0061919	C8H9NO2	CC(=O)NC1=CC=CC=C1O	ADVGKWPZRIDURE-UHFFFAOYSA-N	No	0.7	151.063	0
441855	Diginatin	C08861		C41H64O15	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CC(C7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O	AASCKLXRKILUGL-KDVLELMDSA-N	No	0.3	796.425	0
9576873	BRN 2103496			C11H20N2O2	CC(=NNCCC1CCCCC1)C(=O)O	IPGKROMWTLUUOT-UKTHLTGXSA-N	No	3.9	212.152	0
11720242	LIDOCAINE AND TETRACAINE			C29H46N4O3	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	LWNPNOFGINFGGV-UHFFFAOYSA-N	Yes	NA	498.357	0
155359	Nofedone			C20H24N2O3	CC(C)NCC(COC1C2=CC=CC=C2C(=O)N1C3=CC=CC=C3)O	KUHVZVZAYMLXGA-UZLBHIALSA-N	No	2.2	340.179	0
13762	965-32-2			C19H34ClN	CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]	TTZLKXKJIMOHHG-UHFFFAOYSA-M	Yes	NA	311.238	0
3000	Deoxymethasone			C22H29FO4	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C	VWVSBHGCDBMOOT-UHFFFAOYSA-N	No	2.3	376.205	0
19379	Meclofenoxate hydrochloride	D02243		C12H17Cl2NO3	CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl.Cl	FIVHOHCAXWQPGC-UHFFFAOYSA-N	Yes	NA	293.059	0
15354	Bromotriphenylethylene			C20H15Br	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Br)C3=CC=CC=C3	VUQVJIUBUPPCDB-UHFFFAOYSA-N	No	6.6	334.036	0
3354	flavoxate	"C07809;D07961"	HMDB0015279	C24H25NO4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4	SPIUTQOUKAMGCX-UHFFFAOYSA-N	No	4.3	391.178	0
521874	593-56-6			CH6ClNO	CON.Cl	XNXVOSBNFZWHBV-UHFFFAOYSA-N	Yes	NA	83.014	0
12287053	piperidinyl indole			C13H16N2	C1CCN(CC1)C2=CC3=CC=CC=C3N2	HNQZRUDJRPSFAU-UHFFFAOYSA-N	No	3.4	200.131	0
129662455	indole succinate			C12H9NO4	C1CC(=O)ON2C3=CC=CC=C3C=C2OC1=O	GSWGZHYPJYFMNB-UHFFFAOYSA-N	No	1.9	231.053	0
23444901	piperdinyl indole			C13H16N2	C1CCN(CC1)N2C=CC3=CC=CC=C32	TZNDVPRRIFXZLK-UHFFFAOYSA-N	No	4.1	200.131	0
448438	Violaxanthin	C08614		C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	SZCBXWMUOPQSOX-WVJDLNGLSA-N	No	9.8	600.418	0
102346367	Phenylethanolamine A			C18H22N2O4	CC(CC1=CC=C(C=C1)[N+](=O)[O-])NCC(C2=CC=C(C=C2)OC)O	AOFRQFQOVXFTDJ-UHFFFAOYSA-N	No	2.8	330.158	0
10517	Methadyl acetate	D04973	HMDB0015502	C23H31NO2	CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	XBMIVRRWGCYBTQ-UHFFFAOYSA-N	No	4.3	353.235	0
72397	Gentamicin C2	C02033		C20H41N5O7	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)N	XUFIWSHGXVLULG-IDLVJFIQSA-N	No	-4.6	463.301	0
16700	Ammonium dodecyl sulfate			C12H29NO4S	CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]	BTBJBAZGXNKLQC-UHFFFAOYSA-N	Yes	NA	283.182	0
57346279	gold chloride dihydrate			AuCl3H4O2	O.O.Cl[Au](Cl)Cl	AOVRKCFLDXIUMO-UHFFFAOYSA-K	Yes	NA	337.894	0
23681171	SODIUM IOXITHALAMATE			C12H10I3N2NaO5	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NCCO)I.[Na+]	PZTAFRMXSAAHMQ-UHFFFAOYSA-M	Yes	NA	665.762	0
20848895	11-Hydroxycorticosterone			C21H30O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)(O)O	VPLZBDAHZZKUQN-UXTPAWKISA-N	No	1.2	362.209	0
3707990	2,3-dihydroxypropyl phosphate			C3H7O6P-2	C(C(COP(=O)([O-])[O-])O)O	AWUCVROLDVIAJX-UHFFFAOYSA-L	No	-3	169.998	-2
6440934	13,14-Dihydroprostaglandin E2			C20H34O5	CCCCCC(CCC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	PSUXJJCBYWUFQC-KSNMPCKYSA-N	No	2.9	354.241	0
193999	AC1L4XEH			C19H27N7O5	C1CC(N(C1)C(=O)C(CC2C=NC=N2)NC(=O)C3CCC(=O)N3)C(=O)NCCC(=O)N	VDIHZVSUBVGORU-LNIMBWABSA-N	No	-3.1	433.207	0
16132137	Ghrih-A			C76H104N18O19S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O	NHXLMOGPVYXJNR-SKKMFIITSA-N	No	-3.1	1636.717	0
61157	1,3-Diamino-2-propanol			C3H10N2O	C(C(CN)O)N	UYBWIEGTWASWSR-UHFFFAOYSA-N	No	-2.3	90.079	0
23169	Homocholine			C6H16NO+	C[N+](C)(C)CCCO	AACHVWXCVWWMSI-UHFFFAOYSA-N	No	0	118.123	1
3683393	4-Methylumbelliferyl alpha-L-iduronide (free acid)		HMDB0136759	C16H16O9	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	ARQXEQLMMNGFDU-UHFFFAOYSA-N	No	-0.5	352.079	0
5282189	Leucomycin	C13103		C35H59NO13	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)O	XYJOGTQLTFNMQG-KJHBSLKPSA-N	No	0.5	701.399	0
7595	1,3-Diphenylurea		HMDB0032066	C13H12N2O	C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2	GWEHVDNNLFDJLR-UHFFFAOYSA-N	No	3	212.095	0
108348	N-Acetyl-DL-homocysteine			C6H11NO3S	CC(=O)NC(CCS)C(=O)O	REYLLNRLWCBKCM-UHFFFAOYSA-N	No	-0.3	177.046	0
128757	Isocoformycin			C11H16N4O5	C1C(N=CNC2=C1N=CN2C3C(C(C(O3)CO)O)O)O	KINKUHCNMYKMHT-VDZCSFMGSA-N	No	-2.6	284.112	0
16181952	Sulfomycin			C54H52N16O16S2	CC=C1C2=NC(=C(O2)C)C(=O)NC(=C)C(=O)NC(=C)C3=NC(=CO3)C4=C(C=CC(=N4)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C5=NC(=CS5)C(=O)NC(C(=O)NC(=CC(C)O)C6=NC(=C(O6)C)C(=O)NC(C7=NC(=CS7)C(=O)N1)OC)C(C)O	HLGFNEKJPGHMHW-AYOFZRQASA-N	No	1.3	1244.319	0
121596008	Mutabillicin			C71H81N19O18S5	CC=C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(=NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C(C)C)C(=C5)C(C)O)C)C(C)(C(C)O)O	AKFVOKPQHFBYCA-DFRWSGLISA-N	No	0.5	1647.461	0
23665587	Fluprostenol sodium			C23H28F3NaO6	C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)[O-])O.[Na+]	MUVLUMTZYKYXRV-JWTJCPBKSA-M	Yes	NA	480.174	0
72060	Pheneturide	"C12590;D01190"		C11H14N2O2	CCC(C1=CC=CC=C1)C(=O)NC(=O)N	AJOQSQHYDOFIOX-UHFFFAOYSA-N	No	1.8	206.106	0
8036	SUCCINAMIDE			C4H8N2O2	C(CC(=O)N)C(=O)N	SNCZNSNPXMPCGN-UHFFFAOYSA-N	No	-2.1	116.059	0
129638082	glucose-bicarbonate			C7H12O9	C(C1C(C(C(C(O1)(O)OC(=O)O)O)O)O)O	MVOAPVKQAVMMBM-DYKLIILESA-N	No	-2.2	240.048	0
6842	3,6-DIAMINO-10-METHYLACRIDINIUM CHLORIDE			C14H14ClN3	C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.[Cl-]	KKAJSJJFBSOMGS-UHFFFAOYSA-N	Yes	NA	259.088	0
12679628	formyllysine			C7H14N2O3	C(CCN)CC(C(=O)O)NC=O	LIEIRDDOGFQXEH-LURJTMIESA-N	No	-3	174.1	0
6433234	Butaperazine maleate	D02643		C32H39N3O9S	CCCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	WVYWSPZQGQMPKW-SPIKMXEPSA-N	Yes	NA	641.241	0
30665	AHR-1900			C21H25ClFNO3	COC1=CC=CC=C1OC2CCN(C2)CCCC(=O)C3=CC=C(C=C3)F.Cl	VLXVGMDGBFTXOW-UHFFFAOYSA-N	Yes	NA	393.151	0
16106	PERLAPINE	D01438		C19H21N3	CN1CCN(CC1)C2=NC3=CC=CC=C3CC4=CC=CC=C42	PWRPUAKXMQAFCJ-UHFFFAOYSA-N	No	2.8	291.174	0
5363137	5,6-Epoxyretinoic acid	C16680	"HMDB0012451;HMDB0060093"	C20H28O3	CC(=CC=CC(=CC(=O)O)C)C=CC12C(CCCC1(O2)C)(C)C	KEEHJLBAOLGBJZ-WEDZBJJJSA-N	No	5	316.204	0
73187	2-Phosphonopropionic acid			C3H7O5P	CC(C(=O)O)P(=O)(O)O	GUXRZQZCNOHHDO-UHFFFAOYSA-N	No	-1.6	154.003	0
10778605	Androst-5-en-3-one			C19H28O	CC12CCCC1C3CC=C4CC(=O)CCC4(C3CC2)C	BTWXCZBMTLSXQW-VMXHOPILSA-N	No	4.7	272.214	0
430588	Prumycin			C8H17N3O4	CC(C(=O)NC(CO)C(C(C=O)N)O)N	KBSVAZCLQHOLKP-UHFFFAOYSA-N	No	-3.6	219.122	0
67652	Tryptamine hydrochloride			C10H13ClN2	C1=CC=C2C(=C1)C(=CN2)CCN.Cl	KDFBGNBTTMPNIG-UHFFFAOYSA-N	Yes	NA	196.077	0
159848	Uranyl phosphate			HO6PU	[H+].[O-]P(=O)([O-])[O-].O=[U+2]=O	QKRQKXFTLBQFGH-UHFFFAOYSA-L	Yes	NA	366.002	0
76962233	Pirmavar			C22H31ClN2O	CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl	HFIHPVIVQSWZBV-UBKAUKJESA-N	Yes	NA	374.212	0
70849	1149-23-1			C13H19NO4	CCOC(=O)C1=C(NC(=C(C1)C(=O)OCC)C)C	LJXTYJXBORAIHX-UHFFFAOYSA-N	No	1.8	253.131	0
440114	Etiocholanedione	C03772	HMDB0003769	C19H28O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C	RAJWOBJTTGJROA-QJISAEMRSA-N	No	3.6	288.209	0
22829294	Hydroxybutorphanol			C21H29NO3	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CC(C5)O)C=C(C=C4)O)O	NCMXKIHJYUFTRL-AOHWVEFMSA-N	No	2.6	343.215	0
134318	Di-beta-(piperidinoethyl)selenide			C14H28N2Se	C1CCN(CC1)CC[Se]CCN2CCCCC2	VIQUWPGDSWNEPR-UHFFFAOYSA-N	No	NA	304.142	0
4597916	AC1NETRP			C38H52N10O8	CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)OCC3=CC=C(C=C3)N=NC4=CC=CC=C4	WLJYNHBZKOQNNI-UHFFFAOYSA-N	No	2.5	776.397	0
125204	AA560			C10H10Cl3NO2	CC(C)(C(=O)NC1=CC(=C(C(=C1)Cl)Cl)Cl)O	FVEPMRZJQUYLRA-UHFFFAOYSA-N	No	3.7	280.978	0
3360	floctafenine	D01267		C20H17F3N2O4	C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F	APQPGQGAWABJLN-UHFFFAOYSA-N	No	3.7	406.114	0
120232	5-Fluoronicotinic acid			C6H4FNO2	C1=C(C=NC=C1F)C(=O)O	BXZSBDDOYIWMGC-UHFFFAOYSA-N	No	0.5	141.023	0
152449	(5-fluoropyridin-3-yl)methanol			C6H6FNO	C1=C(C=NC=C1F)CO	GGGJYJXAFSEWNM-UHFFFAOYSA-N	No	0.1	127.043	0
5490373	Tetrapeptamide			C23H29N5O5	CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N	RJEUERNNQHNSKG-CCKFTAQKSA-N	No	-0.5	455.217	0
65591	Propoxate			C15H18N2O2	CCCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2	LKGPZAQFNYKISK-UHFFFAOYSA-N	No	3.6	258.137	0
170030	Tyr(tma)			C18H23ClN4O3	C[N+](C)(C)C1=CC=C(C=C1)N=NC2=C(C=CC(=C2)CC(C(=O)O)N)O.[Cl-]	XEKVBIXIBCYLRT-RSAXXLAASA-N	Yes	NA	378.146	0
137284	Isopropyl radical			C3H7	C[CH]C	HNUALPPJLMYHDK-UHFFFAOYSA-N	No	1.8	43.055	0
18184436	N,N-dimethylformamide acetone			C6H13NO2	CC(=O)C.CN(C)C=O	HNPPKZRZKDKXDO-UHFFFAOYSA-N	Yes	NA	131.095	0
472175	5-Bromo-2'-deoxycytidine			C9H12BrN3O4	C1C(C(OC1N2C=C(C(=NC2=O)N)Br)CO)O	KISUPFXQEHWGAR-RRKCRQDMSA-N	No	-0.9	305.001	0
19909	2-Amino-1,3,4-thiadiazole			C2H3N3S	C1=NN=C(S1)N	QUKGLNCXGVWCJX-UHFFFAOYSA-N	No	-0.6	101.005	0
19135	ESTRADIOL UNDECYLATE	D04065		C29H44O3	CCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	TXHUMRBWIWWBGW-GVGNIZHQSA-N	No	9.2	440.329	0
24410	Vanadyl trichloride			Cl3H3OV	O=[V].Cl.Cl.Cl	JNKMSLLEOBTKQY-UHFFFAOYSA-N	Yes	NA	174.869	0
70478368	SCHEMBL10945661			C16H19N3O6S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O	NBFNMSULHIODTC-KJTIIWGRSA-N	Yes	NA	381.099	0
54212513	12-guanidinododecanoic acid			C13H27N3O2	C(CCCCCC(=O)O)CCCCCN=C(N)N	PWXCHEOMZSDYEM-UHFFFAOYSA-N	No	2.5	257.21	0
74358	1,1-Diphenyl-2-picrylhydrazine			C18H13N5O6	C1=CC=C(C=C1)N(C2=CC=CC=C2)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	WCBPJVKVIMMEQC-UHFFFAOYSA-N	No	5.5	395.087	0
16051987	Betazole hydrochloride			C5H10ClN3	C1=C(NN=C1)CCN.Cl	HLJRAERMLKNULP-UHFFFAOYSA-N	Yes	NA	147.056	0
1979	aceclidine	D02750		C9H15NO2	CC(=O)OC1CN2CCC1CC2	WRJPSSPFHGNBMG-UHFFFAOYSA-N	No	0.7	169.11	0
700653	N-Acetyl-L-tryptophan		HMDB0013713	C13H14N2O3	CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O	DZTHIGRZJZPRDV-LBPRGKRZSA-N	No	1.1	246.1	0
221042	N-Ethyl-1,3,4-thiadiazol-2-amine			C4H7N3S	CCNC1=NN=CS1	PINNQKFNRKECFX-UHFFFAOYSA-N	No	1.1	129.036	0
100785	4-METHYLPRIMIDONE			C13H16N2O2	CCC1(C(=O)NCNC1=O)C2=CC=C(C=C2)C	QEZWGNXBAXQVJT-UHFFFAOYSA-N	No	1.3	232.121	0
129628353	sorbitol citrate			C12H16O13	C1C(=O)OC(C2(OC(=O)CC1(C(=O)O2)O)O)(C(C(C(CO)O)O)O)O	ZTWFWDLVPQVHLH-SHUMFCCKSA-N	No	-4.2	368.059	0
79033	Pyrazolidine			C3H8N2	C1CNNC1	USPWKWBDZOARPV-UHFFFAOYSA-N	No	-0.3	72.069	0
68704	Ibuproxam	D07268		C13H19NO2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)NO	BYPIURIATSUHDW-UHFFFAOYSA-N	No	2.8	221.142	0
42471	SECOVERINE HYDROCHLORIDE			C22H36ClNO2	CC[NH+](CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC.[Cl-]	YBNFCHDBXWWVCU-UHFFFAOYSA-N	Yes	NA	381.243	0
73359	Alborixin			C48H84O14	CCC1C(CCC(O1)C2(CC(C(O2)(C3(CCC(O3)C(C4(C(CC(C(O4)CC5(C(CCC(O5)C(C)C(CC6C(CC(C(O6)C(C)C(=O)O)C)C)O)C)O)C)C)O)O)C)O)C)C)(C)O	WWDHGOLBPBWCNJ-GXXSWWTOSA-N	No	5.6	884.586	0
16217806	Vitamin U	"C04078;D00177"		C6H14ClNO2S	C[S+](C)CCC(C(=O)O)N.[Cl-]	MYGVPKMVGSXPCQ-JEDNCBNOSA-N	Yes	NA	199.043	0
5702220	Bromhexine hydrochloride	D01778		C14H21Br2ClN2	CN(CC1=CC(=CC(=C1N)Br)Br)C2CCCCC2.Cl	UCDKONUHZNTQPY-UHFFFAOYSA-N	Yes	NA	411.974	0
65775	Prodipine			C20H25N	CC(C)N1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3	CFOOTBBXHJHHMT-UHFFFAOYSA-N	No	5	279.199	0
12962	N-METHYL-N-FORMYLHYDRAZINE			C2H6N2O	CN(C=O)N	RSFOTOSOKJMMCB-UHFFFAOYSA-N	No	-1	74.048	0
43922	6-Fluoromelatonin			C13H15FN2O2	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)F	BTTITVUHHXXLFM-UHFFFAOYSA-N	No	1.7	250.112	0
23676150	Linoleic acid sodium salt			C18H31NaO2	CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Na+]	WYPBVHPKMJYUEO-NBTZWHCOSA-M	Yes	NA	302.222	0
77111	3566-94-7			C16H11ClN2O2	C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=CC(=C3)Cl)O)O	HQKOBNMULFASAN-UHFFFAOYSA-N	No	4.9	298.051	0
164740	2-Naphthylthiolacetate			C12H10OS	CC(=O)SC1=CC2=CC=CC=C2C=C1	NMFMUXYHGNUOAI-UHFFFAOYSA-N	No	3.8	202.045	0
3562787	528-66-5			C20H17NO3	CC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C=C2OC(=O)C	PMRFWCJXRSRVPS-UHFFFAOYSA-N	No	4.1	319.121	0
702695	3-(5-Nitro-2-furyl)acrylic acid			C7H5NO5	C1=C(OC(=C1)[N+](=O)[O-])C=CC(=O)O	LWOWNIPZHGWKNR-DUXPYHPUSA-N	No	0.7	183.017	0
76079	4-Aminobenzamide			C7H8N2O	C1=CC(=CC=C1C(=O)N)N	QIKYZXDTTPVVAC-UHFFFAOYSA-N	No	-0.4	136.064	0
3081493	2-Fluoro-2-deoxy-D-glucose-6-phosphate			C6H12FO8P	C(C(C(C(C(C=O)F)O)O)O)OP(=O)(O)O	CMLYNMGULQGGIA-SLPGGIOYSA-N	No	-3.5	262.025	0
657308	ipratropium bromide			C20H30BrNO3	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]	LHLMOSXCXGLMMN-CLTUNHJMSA-M	Yes	NA	411.141	0
102445157	Sts 153			C26H31NO3	CC12CCC3C(C1CCC2OC(=O)NC4=CC=CC=C4)CCC5=C3C=CC(=C5)OC	PQMLUQDWRKGALJ-XRKIENNPSA-N	No	5	405.23	0
41319	Sts 456			C21H30N2O3	CC12CCC3C(C1CCC2OC(=O)NN(C)C)CCC4=C3C=CC(=C4)O	FMHVCEVHTFFJDV-TWJKGYNYSA-N	No	4.6	358.226	0
20949	2-Isopropoxyphenol		HMDB0041804	C9H12O2	CC(C)OC1=CC=CC=C1O	ZNCUUYCDKVNVJH-UHFFFAOYSA-N	No	2.1	152.084	0
15140009	dichloro(diheptyl)stannane			C14H30Cl2Sn	CCCCCCC[Sn](CCCCCCC)(Cl)Cl	IPTFHACHRGARHN-UHFFFAOYSA-L	No	NA	388.075	0
5311005	Antramycin	D02952		C16H17N3O4	CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)O)C=CC(=O)N)O	VGQOVCHZGQWAOI-HWKANZROSA-N	No	0	315.122	0
22565	Aminopentamide			C19H24N2O	CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)N(C)C	NARHAGIVSFTMIG-UHFFFAOYSA-N	No	3.1	296.189	0
37056	SQ 20881			C53H76N14O12	CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCC(=O)N7	UUUHXMGGBIUAPW-UHFFFAOYSA-N	No	-0.9	1100.577	0
10008	FLUOROBENZENE	C11272		C6H5F	C1=CC=C(C=C1)F	PYLWMHQQBFSUBP-UHFFFAOYSA-N	No	2.3	96.038	0
27176	Sodium aurothiosulfate			AuH2Na3O6S4+	OS(=O)(=S)[O-].OS(=O)(=S)[O-].[Na+].[Na+].[Na+].[Au]	UCGZDNYYMDPSRK-UHFFFAOYSA-L	Yes	NA	491.809	1
517058	Dalapon-sodium			C3H3Cl2NaO2	CC(C(=O)[O-])(Cl)Cl.[Na+]	PDEFQWNXOUGDJR-UHFFFAOYSA-M	Yes	NA	163.941	0
165122	3-Nitrobenzimidamide			C7H7N3O2	C1=CC(=CC(=C1)[N+](=O)[O-])C(=N)N	BAAYGBNLZPDGJS-UHFFFAOYSA-N	No	0.7	165.054	0
5361216	m-Nitrobenzamidine hydrochloride			C7H8ClN3O2	C1=CC(=CC(=C1)[N+](=O)[O-])C(=[NH2+])N.[Cl-]	DKNQVJWYIUJWNC-UHFFFAOYSA-N	Yes	NA	201.031	0
165292	PYRIDINE ACETATE			C7H9NO2	CC(=O)O.C1=CC=NC=C1	GAPYKZAARZMMGP-UHFFFAOYSA-N	Yes	NA	139.063	0
279063	(6e)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6h-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-ol			C9H11N3O4	C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N	BBDAGFIXKZCXAH-UHFFFAOYSA-N	No	-2.4	225.075	0
107161	p-Chloroamphetamine hydrochloride			C9H13Cl2N	CC(CC1=CC=C(C=C1)Cl)N.Cl	DZAANUYJOGCNLL-UHFFFAOYSA-N	Yes	NA	205.043	0
72774	MLS003115650			C19H14O5	CC1(C2=CC=CC=C2C3=C(O1)C=C4C(=C3)C(=O)C=C(O4)C(=O)O)C	AYXKVDRDWWQQTD-UHFFFAOYSA-N	No	3	322.084	0
93184	Carindacillin	D07621		C26H26N2O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)O)C	JIRBAUWICKGBFE-MNRDOXJOSA-N	No	3.8	494.151	0
23676503	Carbenicillin indanyl sodium	"C12712;D01283"		C26H25N2NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)[O-])C.[Na+]	QFWPXOXWAUAYAB-XZVIDJSISA-M	Yes	NA	516.133	0
129677845	indanyl sodium			C9H9Na	C1CC2=CC=CC=C2[CH-]1.[Na+]	SPZJVFYMIBECNS-UHFFFAOYSA-N	Yes	NA	140.06	0
71740	Cafedrine	D07151		C18H23N5O3	CC(C(C1=CC=CC=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C	UJSKUDDDPKGBJY-UHFFFAOYSA-N	No	0.3	357.18	0
71857	Theodrenaline	D07155		C17H21N5O5	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(C3=CC(=C(C=C3)O)O)O	WMCMJIGLYZDKRN-UHFFFAOYSA-N	No	-0.8	375.154	0
53239699	blood group B type 4 tetrasaccharide			C26H45NO20	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)O)NC(=O)C)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	UTKJZGYXPDLBQS-AARMIUGASA-N	No	-6.9	691.253	0
667466	chlorprothixene		HMDB0015369	C18H18ClNS	CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	WSPOMRSOLSGNFJ-VGOFMYFVSA-N	No	5.2	315.085	0
26516	TAGLUTIMIDE			C14H16N2O4	C1CC2CC1C3C2C(=O)N(C3=O)C4CCC(=O)NC4=O	URPJPYAYMWPUPR-UHFFFAOYSA-N	No	0.1	276.111	0
10617	FLORANTYRONE			C20H14O3	C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C(C=C4)C(=O)CCC(=O)O	QOBAOSCOLAGPKI-UHFFFAOYSA-N	No	3.6	302.094	0
198576	Cogazocine			C21H31NO	CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)O)CC4CCC4	IUUBFDSJJHOTDI-UHFFFAOYSA-N	No	5.5	313.241	0
173509	Cogazocine lactate			C24H35NO3	CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)OC(=O)C(C)O)CC4CCC4	OGBHRSROSRIGIS-UHFFFAOYSA-N	No	5.3	385.262	0
68668	Nafetolol			C19H29NO3	CC(C)(C)NCC(COC1=C2C3CCC(C2=C(C=C1)O)CC3)O	GEVXLKYQQIKELK-UHFFFAOYSA-N	No	3.3	319.215	0
114359	Ageroplas			C19H22N2O4	C1=CC=C(C=C1)C2=C(OC(=N2)N(CCO)CCO)C3=CC=CC=C3.O	OHVGZAPKNZCKDQ-UHFFFAOYSA-N	Yes	NA	342.158	0
643159	alpha-Cyanocinnamic acid			C10H7NO2	C1=CC=C(C=C1)C=C(C#N)C(=O)O	CDUQMGQIHYISOP-RMKNXTFCSA-N	No	2.2	173.048	0
5075889	Trimangol			C4H6MnN2S4	C(CNC(=S)[S-])NC(=S)[S-].[Mn+2]	YKSNLCVSTHTHJA-UHFFFAOYSA-L	Yes	NA	264.879	0
76968133	Sodium antimony gluconate			C6H8NaO7Sb	C(C(C(C(C(C(=O)[O-])O)[O-])[O-])[O-])O.[Na+].[Sb+3]	JEKOQEIHGHQVEI-ZBHRUSISSA-M	Yes	NA	335.921	0
444939	L-alaninamide			C3H8N2O	CC(C(=O)N)N	HQMLIDZJXVVKCW-REOHCLBHSA-N	No	-1.4	88.064	0
21152	TRISODIUM NITRILOTRIACETATE			C6H6NNa3O6	C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]	DZCAZXAJPZCSCU-UHFFFAOYSA-K	Yes	NA	256.989	0
14830	CUPROUS OXIDE			Cu2H2O	O.[Cu].[Cu]	LBJNMUFDOHXDFG-UHFFFAOYSA-N	Yes	NA	143.87	0
4164	metiazinic acid	D01189		C15H13NO2S	CN1C2=CC=CC=C2SC3=C1C=C(C=C3)CC(=O)O	LMINNBXUMGNKMM-UHFFFAOYSA-N	No	3.4	271.067	0
19621	Dihydrodigitoxin			C41H66O13	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8CC(=O)OC8)O)C)C)C)C)O)O	WWCGMGNIMDOEGK-BYMUNCBLSA-N	No	3.3	766.45	0
121454	3'-Hydroxyamobarbital			C11H18N2O4	CCC1(C(=O)NC(=O)NC1=O)CCC(C)(C)O	PUVZPWLDMBLALZ-UHFFFAOYSA-N	No	0.4	242.127	0
3641	11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl acetate			C23H32O6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O	ALEXXDVDDISNDU-UHFFFAOYSA-N	No	2.2	404.22	0
171857	YS 980			C8H13NO3S2	CC(CS)C(=O)N1CSCC1C(=O)O	FWNWATHTRVGPDX-RITPCOANSA-N	No	0.7	235.034	0
41967	ALIFLURANE	D02812		C4H3ClF4O	COC1(C(C1(F)Cl)(F)F)F	LZKANMYVPJZLEW-UHFFFAOYSA-N	No	1.8	177.981	0
6436171	Azanidazole	D03028		C10H10N6O2	CN1C(=CN=C1C=CC2=NC(=NC=C2)N)[N+](=O)[O-]	LHIALLMPKJMSIQ-NSCUHMNNSA-N	No	-0.8	246.087	0
549851	2,4-dimethyladipic acid		HMDB0059727	C8H14O4	CC(CC(C)C(=O)O)CC(=O)O	OEEUPULXQBRPEO-UHFFFAOYSA-N	No	0.9	174.089	0
23672742	Potassium hydrogen aspartate			C4H6KNO4	C(C(C(=O)[O-])N)C(=O)O.[K+]	TXXVQZSTAVIHFD-DKWTVANSSA-M	Yes	NA	170.993	0
225936	(2R,3R)-butane-2,3-diol	C03044	HMDB0033007	C4H10O2	CC(C(C)O)O	OWBTYPJTUOEWEK-QWWZWVQMSA-N	No	-0.9	90.068	0
5634	undecylenic acid	"C13910;D02159"	HMDB0033724	C11H20O2	C=CCCCCCCCCC(=O)O	FRPZMMHWLSIFAZ-UHFFFAOYSA-N	No	3.9	184.146	0
151606	Dioxychlorane			C3H2Cl2F2O2	C1(C(OC(O1)(F)F)Cl)Cl	YTHONYYQHMOSPD-UHFFFAOYSA-N	No	2.1	177.94	0
18377	Iobenzamic acid	D01313		C16H13I3N2O3	C1=CC=C(C=C1)N(CCC(=O)O)C(=O)C2=C(C(=C(C=C2I)I)N)I	FJYJNLIEGUTPIJ-UHFFFAOYSA-N	No	3.7	661.806	0
152108	Eicosa-5,11,14-trienoic acid			C20H34O2	CCCCCC=CCC=CCCCCC=CCCCC(=O)O	PRHHYVQTPBEDFE-UHFFFAOYSA-N	No	6.7	306.256	0
180033	121307-78-6			C17H16N4O	CC1=NN=C(C2=CC=CC=C12)NN=CC3=CC=C(C=C3)OC	KANHDHPQUFIQLV-UHFFFAOYSA-N	No	3.4	292.132	0
9864979	aspirin-ibuprofen			C22H26O6	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(=O)OC1=CC=CC=C1C(=O)O	YAWVFJYLSIMLAY-UHFFFAOYSA-N	Yes	NA	386.173	0
129715940	2-amino-4-chloro-5-sulfamoylanthranilic acid			C7H10ClN3O4S	C1=C(C(=CC(C1C(=O)O)(N)N)Cl)S(=O)(=O)N	RBDPKBPLLARMDY-UHFFFAOYSA-N	No	-3.5	267.008	0
2113	alpha-Methylornithine			C6H14N2O2	CC(CCCN)(C(=O)O)N	LNDPCYHWPSQBCA-UHFFFAOYSA-N	No	-3.4	146.106	0
129651550	glutathione thiol			C10H17N3O6S2	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)OS)N	CGPRDSBMUITGHT-UHFFFAOYSA-N	No	-3.7	339.056	0
42883	Lorcainide hydrochloride			C22H28Cl2N2O	CC(C)[NH+]1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)CC3=CC=CC=C3.[Cl-]	FSFSWNBDCJVFGI-UHFFFAOYSA-N	Yes	NA	406.158	0
56923625	PALLADIUM PLATINUM			PdPt	[Pd].[Pt]	JRTYPQGPARWINR-UHFFFAOYSA-N	Yes	NA	300.868	0
81764	Dihydralazine sulfate	D07830		C8H12N6O4S	C1=CC=C2C(=C1)C(=NN=C2NN)NN.OS(=O)(=O)O	BWHAMWGGORIDBK-UHFFFAOYSA-N	Yes	NA	288.064	0
42118	ISAMOXOLE	D04618		C12H20N2O2	CCCCN(C1=NC(=CO1)C)C(=O)C(C)C	VMBNXRJYPJRJIU-UHFFFAOYSA-N	No	2.7	224.152	0
33477	PIVAMPICILLIN HYDROCHLORIDE	D02508		C22H30ClN3O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C.Cl	DQECFVGMGBQCPA-GLCLSGQWSA-N	Yes	NA	499.154	0
6364607	Sodium fumarate			C4H2Na2O4	C(=CC(=O)[O-])C(=O)[O-].[Na+].[Na+]	MSJMDZAOKORVFC-SEPHDYHBSA-L	Yes	NA	159.975	0
162744	3-Deaza-utp			C10H16NO15P3	C1C(=O)C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	IKUDFCHDBYVXHZ-QQRDMOCMSA-N	No	-5.8	482.973	0
3339522	Nonadecanoate			C19H37O2-	CCCCCCCCCCCCCCCCCCC(=O)[O-]	ISYWECDDZWTKFF-UHFFFAOYSA-M	No	8.6	297.279	-1
688267	Epicaptopril			C9H15NO3S	CC(CS)C(=O)N1CCCC1C(=O)O	FAKRSMQSSFJEIM-BQBZGAKWSA-N	No	0.3	217.077	0
87094386	creatine sulfate			C4H11N3O6S	CN(CC(=O)O)C(=N)N.OS(=O)(=O)O	PEXCMMDHBIFUIJ-UHFFFAOYSA-N	Yes	NA	229.037	0
65073	2-Phenyloxazol-5(4H)-one			C9H7NO2	C1C(=O)OC(=N1)C2=CC=CC=C2	QKCKCXFWENOGER-UHFFFAOYSA-N	No	1.4	161.048	0
5353439	uteroverdine			C33H34N4O6	CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O	RCNSAJSGRJSBKK-YKSNQIBWSA-N	No	2.5	582.248	0
24549	Lead fluoride			F2Pb	F[Pb]F	FPHIOHCCQGUGKU-UHFFFAOYSA-L	No	NA	245.973	0
74544	Dipropyl hydrogen phosphate			C6H15O4P	CCCOP(=O)(O)OCCC	QVKQJEWZVQFGIY-UHFFFAOYSA-N	No	0.4	182.071	0
10464762	Ferrous succinate	D08015		C4H4FeO4	C(CC(=O)[O-])C(=O)[O-].[Fe+2]	MDXRFOWKIZPNTA-UHFFFAOYSA-L	Yes	NA	171.946	0
25137	CESIUM SULFATE			Cs2O4S	[O-]S(=O)(=O)[O-].[Cs+].[Cs+]	FLJPGEWQYJVDPF-UHFFFAOYSA-L	Yes	NA	361.763	0
92852	5-Methyl-DL-tryptophan			C12H14N2O2	CC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N	HUNCSWANZMJLPM-UHFFFAOYSA-N	No	-0.7	218.106	0
93412	AM 1 (Pharmaceutical)			C8H13N3O4	CC1=NC(=CN1CC(COC)O)[N+](=O)[O-]	JXMRDOOWRDWKJG-UHFFFAOYSA-N	No	-0.4	215.091	0
31862	1-PHENYLCYCLOHEXYLAMINE			C12H17N	C1CCC(CC1)(C2=CC=CC=C2)N	RGZGRPPQZUQUCR-UHFFFAOYSA-N	No	2.4	175.136	0
13998878	Tetrahexylammonium Hydroxide			C24H53NO	CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[OH-]	JCJNUSDBRRKQPC-UHFFFAOYSA-M	Yes	NA	371.413	0
6364608	Sodium maleate			C4H2Na2O4	C(=CC(=O)[O-])C(=O)[O-].[Na+].[Na+]	MSJMDZAOKORVFC-UAIGNFCESA-L	Yes	NA	159.975	0
5460607	imidogen			HN	[NH]	PDCKRJPYJMCOFO-UHFFFAOYSA-N	No	-0.7	15.011	0
3032886	Flupentixol decanoate			C33H43F3N2O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	UIKWDDSLMBHIFT-UHFFFAOYSA-N	No	9.2	588.3	0
159929	nitroquine			C15H12Cl2N6O	C1=CC(=C(C=C1CN(C2=CC3=C(C=C2)N=C(N=C3N)N)N=O)Cl)Cl	YVQXNYOBSUPZMH-UHFFFAOYSA-N	No	3.4	362.045	0
6316	Nifenalol HCl			C11H17ClN2O3	CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O.Cl	STGOXRVTUNXXLQ-UHFFFAOYSA-N	Yes	NA	260.093	0
73265272	BMS-3			C17H12Cl2F2N4OS	C1CC1C(=O)NC2=NC=C(S2)C3=CC(=NN3C4=C(C=CC=C4Cl)Cl)C(F)F	YBGGBHCJSAEIAS-UHFFFAOYSA-N	No	4.5	428.008	0
122705819	CoenzymeA			C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O	RGJOEKWQDUBAIZ-MWEGHMFOSA-N	No	-5.8	767.115	0
129632073	bicarbonate carbon			C5H4O12	C(=O)(O)OC(OC(=O)O)(OC(=O)O)OC(=O)O	CUDYMTMWYCZNRR-UHFFFAOYSA-N	No	0.3	255.97	0
122130350	Polygalacturonase			C43H67N15O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	OXDZADMCOWPSOC-QLXQSAPRSA-N	No	-5.1	1049.454	0
32068	MIDAFLUR	D05027		C7H3F12N3	C1(=NC(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)N	KYWMWUUMCDZISK-UHFFFAOYSA-N	No	3.3	357.014	0
3720	Inositol nicotinate	D01813		C42H30N6O12	C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7	MFZCIDXOLLEMOO-UHFFFAOYSA-N	No	3.3	810.192	0
194012	gamma-Glutamyldopamine			C13H18N2O5	C1=CC(=C(C=C1CCNC(CCC(=O)N)C(=O)O)O)O	BRFMSFVCMXMBKH-VIFPVBQESA-N	No	-2.4	282.122	0
119073	8-Methylpsoralen			C12H8O3	CC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	IVUMRIXSXVKOMB-UHFFFAOYSA-N	No	2.7	200.047	0
16072199	39241-36-6			C16H16O3	C1=CC=C(C=C1)C2=CC=C(C=C2)C(CCC(=O)O)O	NJGRSTRMISTCEB-UHFFFAOYSA-N	No	2.6	256.11	0
439400	mevalonate-P	C01107	HMDB0001343	C6H13O7P	CC(CCOP(=O)(O)O)(CC(=O)O)O	OKZYCXHTTZZYSK-ZCFIWIBFSA-N	No	-2.1	228.04	0
6473720	AmBME			C48H75NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CCC(C(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)N)O	LALMAHYFXASBSU-UDIOBJFLSA-N	No	2.6	937.503	0
9871712	Pirbenicillin			C24H26N6O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)CN=C(C4=CC=NC=C4)N)C(=O)O)C	WRFCGBVLTRJBKN-QSNWEANLSA-N	No	0.7	510.169	0
164728	1-Diazobutane			C4H8N2	CCCC=[N+]=[N-]	PFJVIOBMBDFBCJ-UHFFFAOYSA-N	No	0.9	84.069	0
8655	SYRINGALDEHYDE			C9H10O4	COC1=CC(=CC(=C1O)OC)C=O	KCDXJAYRVLXPFO-UHFFFAOYSA-N	No	0	182.058	0
1059	pyrroline hydroxycarboxylic acid		HMDB0001369	C5H7NO3	C1C(C=NC1C(=O)O)O	WFOFKRKDDKGRIK-UHFFFAOYSA-N	No	-1.1	129.043	0
124201453	Amesec			C37H57N13O8	CCC1(C(=O)NC(=O)NC1=O)CCC(C)C.CC(C(C1=CC=CC=C1)O)NC.CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N	GFSYOOPIWXWYQD-UHFFFAOYSA-N	Yes	NA	811.445	0
118130720	triglycyl lysine			C12H23N5O5	C(CCN)CC(C(=O)CN)(C(=O)O)N(C(=O)CN)C(=O)CN	SITAXZGFFOMGCI-GFCCVEGCSA-N	No	-6	317.17	0
30990	Skf 12185			C14H16N2	C1=CC=C(C=C1)C(CN)C2=CC=C(C=C2)N	XVFGZOOKEXYXKC-UHFFFAOYSA-N	No	2	212.131	0
37494	Fenclorac	D04144		C14H16Cl2O2	C1CCC(CC1)C2=C(C=C(C=C2)C(C(=O)O)Cl)Cl	GXEUNRBWEAIPCN-UHFFFAOYSA-N	No	5.3	286.053	0
20364693	SCHEMBL11589479			C12H11NO2S2	CC(C1=CC(=CC=C1)SC2=NC=CS2)C(=O)O	YOMZFFMJVWBQHL-UHFFFAOYSA-N	No	3.4	265.023	0
2733223	Oxazolidine-2-thione			C3H5NOS	C1COC(=S)N1	UMURLIQHQSKULR-UHFFFAOYSA-N	No	0.3	103.009	0
91586	3-hydroxypent-4-enenitrile		HMDB0031339	C5H7NO	C=CC(CC#N)O	PBCLOVRWBLGJQA-UHFFFAOYSA-N	No	-0.1	97.053	0
31137	1,2,3,4-TETRABROMOBENZENE			C6H2Br4	C1=CC(=C(C(=C1Br)Br)Br)Br	QRFALSDGOMLVIR-UHFFFAOYSA-N	No	4.7	393.685	0
23675774	Sodium amylosulfate			C5H11NaO4S	CC(C)CCOS(=O)(=O)[O-].[Na+]	LFORPQYIKMHOCK-UHFFFAOYSA-M	Yes	NA	190.028	0
519093	2-iodoacetate			C2H2IO2-	C(C(=O)[O-])I	JDNTWHVOXJZDSN-UHFFFAOYSA-M	No	1.1	184.91	-1
3015210	(1H-PYRAZOL-4-YL)METHANOL		HMDB0060768	C4H6N2O	C1=C(C=NN1)CO	JRMKJOOJKCAEJK-UHFFFAOYSA-N	No	0.2	98.048	0
702869	CHEMBL2018916			C16H16N2OS	CC1=CC=C(C=C1)CSC2=NC3=C(N2)C=C(C=C3)OC	HRUYBRGMRSNLNW-UHFFFAOYSA-N	No	3.6	284.098	0
5488573	71942-06-8			C12H10O6	COC1=C2C(=CC(=C1O)CC(=O)O)C=CC(=O)O2	GTNVEZOXYSMNTC-UHFFFAOYSA-N	No	1	250.048	0
44237272	tetraiodothyroacetate			C14H7I4O4-	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)[O-]	PPJYSSNKSXAVDB-UHFFFAOYSA-M	No	5.8	746.652	-1
129678555	trifluoroacetyladriamycin			C29H28F3NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC(=C5OC)C(=O)C(F)(F)F)O)(C(=O)CO)O)N)O	PZULTDIKGIUIRF-HESNIOMTSA-N	No	2.1	639.156	0
6870646	Furazidine	D07998		C10H8N4O5	C1C(=O)NC(=O)N1N=CC=CC2=CC=C(O2)[N+](=O)[O-]	DECBQELQORZLLP-UAIOPKHMSA-N	No	0.5	264.049	0
54682651	COUMACHLOR	C16805		C19H15ClO4	CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O	DEKWZWCFHUABHE-UHFFFAOYSA-N	No	3.3	342.066	0
23675743	Cloxacillin sodium	"C14010;D02231"		C19H19ClN3NaO6S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].O.[Na+]	KCUWTKOTPIUBRI-VICXVTCVSA-M	Yes	NA	475.058	0
5281010	Dichystrolum			C28H46O	CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O	ILYCWAKSDCYMBB-AAGLSAJLSA-N	No	7.7	398.355	0
6450335	64868-63-9			C20H32O4S	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)S2)O)O	ZYMMOTNKRGVMJT-OZUDYXHBSA-N	No	3.5	368.202	0
75371	08/01/2350			C18H16N2	C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)N	UXKQNCDDHDBAPD-UHFFFAOYSA-N	No	5.1	260.131	0
18363649	sulfuric acid MeOH			CH6O5S	CO.OS(=O)(=O)O	WCYAALZQFZMMOM-UHFFFAOYSA-N	Yes	NA	129.994	0
6917685	Org-2766			C40H55N9O11S	CS(=O)(=O)CCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)O)N	QUCFVNGGGFLOES-ACQYNFKHSA-N	No	-5	869.374	0
130471	Bis-benzimidazole			C18H18N4O4	COC1=CC2=C(C=C1)N=C(N2)C(C(C3=NC4=C(N3)C=C(C=C4)OC)O)O	MZMNCFAGSTVAOQ-UHFFFAOYSA-N	No	1.1	354.133	0
9548611	GYROMITRIN	C08305		C4H8N2O	CC=NN(C)C=O	IMAGWKUTFZRWSB-HWKANZROSA-N	No	-0.3	100.064	0
23663418	ZOMEPIRAC SODIUM	D06382		C15H17ClNNaO5	CC1=C(N(C(=C1)CC(=O)[O-])C)C(=O)C2=CC=C(C=C2)Cl.O.O.[Na+]	ZJXLSCXDGPDZOL-UHFFFAOYSA-M	Yes	NA	349.069	0
195896	Citro-soda			C17H20Na4O23	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(C(=O)O)O)(C(=O)O)O.C(=O)(O)[O-].[Na+].[Na+].[Na+].[Na+]	OUJOZJLOFGNMGM-WKWDIALXSA-J	Yes	NA	683.999	0
7883	2,2,2-Trichloroethyl carbamate			C3H4Cl3NO2	C(C(Cl)(Cl)Cl)OC(=O)N	QPLJYAKLSCXZSF-UHFFFAOYSA-N	No	1.4	190.931	0
2342	benzquinamide	D00243	HMDB0014905	C22H32N2O5	CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC	JSZILQVIPPROJI-UHFFFAOYSA-N	No	2.1	404.231	0
6850749	SHELLAC			C30H50O11	CC1(C2CCC(C23CC1C(=CC3O)C(=O)O)C(=O)O)CO.C(CCCC(C(CCCCCO)O)O)CCCC(=O)O	ZLGIYFNHBLSMPS-ATJNOEHPSA-N	Yes	NA	586.335	0
98491	DDMU	C06637		C14H9Cl3	C1=CC(=CC=C1C(=CCl)C2=CC=C(C=C2)Cl)Cl	LNKQQZFLNUVWQQ-UHFFFAOYSA-N	No	6.1	281.977	0
17548	Hydrazine dihydrochloride			Cl2H6N2	NN.Cl.Cl	LIAWOTKNAVAKCX-UHFFFAOYSA-N	Yes	NA	103.991	0
6992350	H-Met-Phe-OH			C14H20N2O3S	CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N	HGCNKOLVKRAVHD-RYUDHWBXSA-N	No	-1.7	296.119	0
277767	Dichloroallyl lawsone			C13H8Cl2O3	C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CC=C(Cl)Cl)O	LWQZLQISFLBSGW-UHFFFAOYSA-N	No	3	281.985	0
31217	Glycidyl phenyl ether	C19291		C9H10O2	C1C(O1)COC2=CC=CC=C2	FQYUMYWMJTYZTK-UHFFFAOYSA-N	No	1.6	150.068	0
68659	Calcium Clofibrate			C20H20CaCl2O6	CC(C)(C(=O)[O-])OC1=CC=C(C=C1)Cl.CC(C)(C(=O)[O-])OC1=CC=C(C=C1)Cl.[Ca+2]	IXCILCKRXAZYGP-UHFFFAOYSA-L	Yes	NA	466.026	0
93578	Nicotinyl tartrate	D01789		C10H13NO7	C1=CC(=CN=C1)CO.C(C(C(=O)O)O)(C(=O)O)O	NPORIZAYKBQYLF-LREBCSMRSA-N	Yes	NA	259.069	0
135449341	BL-P1908			C20H18N6Na2O8S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N=C(C4=NNC(=O)NC4=O)[O-])C(=O)[O-])C.[Na+].[Na+]	YBVJRBSFMPRKIO-XWHQLCJLSA-L	Yes	NA	548.07	0
448013	Epothilone B	C12154		C27H41NO6S	CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	QXRSDHAAWVKZLJ-PVYNADRNSA-N	No	4.2	507.265	0
78007	N-Ethylnicotinamide			C8H10N2O	CCNC(=O)C1=CN=CC=C1	ZXOAHASJYIUCBG-UHFFFAOYSA-N	No	0.3	150.079	0
3080562	2-Aminohippuric acid			C9H10N2O3	C1=CC=C(C(=C1)C(=O)NCC(=O)O)N	DEFPNMKDESPGBA-UHFFFAOYSA-N	No	0.6	194.069	0
69533	1,7-Diaminoheptane			C7H18N2	C(CCCN)CCCN	PWSKHLMYTZNYKO-UHFFFAOYSA-N	No	0.3	130.147	0
6449992	chlorophyl			C55H72MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]	ATNHDLDRLWWWCB-WNRKZQPVSA-M	Yes	NA	892.535	0
10962	1-Iodobutane			C4H9I	CCCCI	KMGBZBJJOKUPIA-UHFFFAOYSA-N	No	3.1	183.975	0
197211	Ferastral			C15H29ClFeO14	C1C(O1)CCl.C(C(C(C(C(CO)O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)[O-].[Fe+2]	RGWDBIHYJLSAKK-MFOKLRKYSA-M	Yes	NA	524.06	0
31276	ISOAMYL ACETATE	C12296	HMDB0031528	C7H14O2	CC(C)CCOC(=O)C	MLFHJEHSLIIPHL-UHFFFAOYSA-N	No	2	130.099	0
71714	moxesterol			C21H26O3	CC12CC(C3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O)OC	MTMZZIPTQITGCY-KQMXEUTGSA-N	No	3	326.188	0
98192	20874-31-1	C11341		C21H19NO3	CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2	BBXRRTJNJCPGBU-UHFFFAOYSA-N	No	4.3	333.136	0
182069	Pibenzimol HCl			C25H25ClN6O	CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O.Cl	UDJDXLXTHZQAAC-UHFFFAOYSA-N	Yes	NA	460.178	0
22000	10-Methylacridinium			C14H12N+	C[N+]1=C2C=CC=CC2=CC3=CC=CC=C31	GXYLXFITCXXCQV-UHFFFAOYSA-N	No	3.7	194.097	1
191253	Glycylproline 4-phenylazoanilide			C19H21N5O2	C1CC(N(C1)C2=CC=C(C=C2)N=NC3=CC=CC=C3)C(=O)NC(=O)CN	LUDWCTYEYMUOFR-KRWDZBQOSA-N	No	2.6	351.17	0
5475190	n-[2-(1h-imidazol-5-yl)ethyl]-3-phenylprop-2-enamide			C14H15N3O	C1=CC=C(C=C1)C=CC(=O)NCCC2=CN=CN2	HCENGXRZXKAJLN-VOTSOKGWSA-N	No	1.8	241.122	0
448991	Purvalanol B			C20H25ClN6O3	CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=C(C=C3)C(=O)O)Cl)N=CN2C(C)C	ZKDXRFMOHZVXSG-HNNXBMFYSA-N	No	3.8	432.168	0
101996	Androsterone acetate			C21H32O3	CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4=O)C)C	FDCINQSOYQUNKB-XVYLQWLCSA-N	No	4.3	332.235	0
11301	5alpha-Androstane-3b,17b-diol			C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-UHFFFAOYSA-N	No	4.2	292.24	0
137208346	formyltetrahydrofolate			C20H23N7O7	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)OC=O)C(=O)O	WKZGKZQVLRQTCT-ABLWVSNPSA-N	No	-0.5	473.166	0
16211460	Ammonium hexachloroplatinate(IV)			Cl6H8N2Pt	[NH4+].[NH4+].Cl[Pt-2](Cl)(Cl)(Cl)(Cl)Cl	PCCGQTHFYHJATL-UHFFFAOYSA-J	Yes	NA	442.844	0
42040	FLURETOFEN	D04232		C14H9F	C#CC1=CC=C(C=C1)C2=CC=CC=C2F	YETULFFXNIHQLK-UHFFFAOYSA-N	No	3.9	196.069	0
171500	Malexil			C20H26ClNO2	CN1CCC(C(C1)COC2=CC=C(C=C2)OC)C3=CC=CC=C3.Cl	ORJNLCKHRRUOMU-OGPPPPIKSA-N	Yes	NA	347.165	0
23686432	Lithium orotate			C5H3LiN2O4	[Li+].C1=C(NC(=O)NC1=O)C(=O)[O-]	IZJGDPULXXNWJP-UHFFFAOYSA-M	Yes	NA	162.025	0
5797	51-15-0			C7H9ClN2O	C[N+]1=CC=CC=C1C=NO.[Cl-]	HIGSLXSBYYMVKI-UHFFFAOYSA-N	Yes	NA	172.04	0
8865	Sodium malonate			C3H2Na2O4	C(C(=O)[O-])C(=O)[O-].[Na+].[Na+]	PRWXGRGLHYDWPS-UHFFFAOYSA-L	Yes	NA	147.975	0
79954	5855-97-0			C21H15N3O3S3	CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)O	CTPFWVHDVOKBSN-UHFFFAOYSA-N	No	4.6	453.028	0
66817	3-Amino-4-chlorobenzenesulfonic acid			C6H6ClNO3S	C1=CC(=C(C=C1S(=O)(=O)O)N)Cl	XJQRCFRVWZHIPN-UHFFFAOYSA-N	No	1	206.976	0
13456556	Sulfamethazine sodium salt	D08539		C12H13N4NaO2S	CC1=CC(=NC(=N1)[N-]S(=O)(=O)C2=CC=C(C=C2)N)C.[Na+]	NGIVTUVVBWOTNT-UHFFFAOYSA-N	Yes	NA	300.066	0
61426	N-Dodecylsarcosinate			C15H31NO2	CCCCCCCCCCCCN(C)CC(=O)O	BMYCCWYAFNPAQC-UHFFFAOYSA-N	No	3.2	257.235	0
73706	Hexafluoroacetylacetone			C5H2F6O2	C(C(=O)C(F)(F)F)C(=O)C(F)(F)F	QAMFBRUWYYMMGJ-UHFFFAOYSA-N	No	2	207.996	0
5464111	l-Levallorphan tartrate	D02238		C23H31NO7	C=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O.C(C(C(=O)O)O)(C(=O)O)O	FWMLYVACGDQRFU-ZTMWJVNESA-N	Yes	NA	433.21	0
3611	hinokitiol	"C09904;D04876"	HMDB0035213	C10H12O2	CC(C)C1=CC(=O)C(=CC=C1)O	FUWUEFKEXZQKKA-UHFFFAOYSA-N	No	2.1	164.084	0
66826	Nitarsone	D05175	HMDB0031822	C6H6AsNO5	C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O	FUUFQLXAIUOWML-UHFFFAOYSA-N	No	NA	246.946	0
22833534	Glucopsychosine		HMDB0000596	C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-KEVGHMQTSA-N	No	3.7	461.335	0
656601	procaterol hydrochloride	"C13235;D02404"		C16H23ClN2O3	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.Cl	AEQDBKHAAWUCMT-UHFFFAOYSA-N	Yes	NA	326.14	0
189087	n-(5-aminopentyl)acetamide		HMDB0002284	C7H16N2O	CC(=O)NCCCCCN	RMOIHHAKNOFHOE-UHFFFAOYSA-N	No	-0.3	144.126	0
194207	Monopropionylcadaverine			C8H18N2O	CCC(=O)NCCCCCN	GULFPQVLEMSVST-UHFFFAOYSA-N	No	0.1	158.142	0
135565113	L-MONAPTERIN		"HMDB0000727;HMDB0000877"	C9H11N5O4	C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(CO)O)O	BMQYVXCPAOLZOK-NJGYIYPDSA-N	No	-3.5	253.081	0
150996	2-Methylacetoacetic acid		"HMDB0003771;HMDB0029172"	C5H8O3	CC(C(=O)C)C(=O)O	GCXJINGJZAOJHR-UHFFFAOYSA-N	No	0.2	116.047	0
5281887	Estradiol-17beta-glucuronide	C11237		C24H32O8	CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	MTKNDAQYHASLID-QXYWQCSFSA-N	No	2.7	448.21	0
101216872	Hapten A			C12H18NO4PS2	CC1=C(C=CC(=C1)O[P+](NCCC(=O)O)(OC)[S-])SC	KNTOFFUMVTXBLD-UHFFFAOYSA-N	No	0.2	335.041	0
93043	5-Methyl-5-phenylhydantoin			C10H10N2O2	CC1(C(=O)NC(=O)N1)C2=CC=CC=C2	JNGWGQUYLVSFND-UHFFFAOYSA-N	No	1	190.074	0
72094	Suclofenide			C16H13ClN2O4S	C1C(C(=O)N(C1=O)C2=C(C=C(C=C2)S(=O)(=O)N)Cl)C3=CC=CC=C3	JUIHCCIFJCSFON-UHFFFAOYSA-N	No	1.6	364.028	0
27288	4-(p-Chlorophenylthio)butanol			C10H13ClOS	C1=CC(=CC=C1SCCCCO)Cl	QCOAGIKQNXMJSJ-UHFFFAOYSA-N	No	3	216.038	0
55471	3405-88-7			C8H7ClO2S	C1=CC(=CC=C1SCC(=O)O)Cl	YPKLXLYGMAWXDO-UHFFFAOYSA-N	No	2.5	201.986	0
15641097	4-hydroxymethyl-2-phenyl-1,3-dioxane			C11H14O3	C1COC(OC1CO)C2=CC=CC=C2	OLFYATZNXPXIAY-UHFFFAOYSA-N	No	1.1	194.094	0
7815	4-Chlorothiophenol			C6H5ClS	C1=CC(=CC=C1S)Cl	VZXOZSQDJJNBRC-UHFFFAOYSA-N	No	3	143.98	0
25248	N,O-Bis(trimethylsilyl)acetamide			C8H21NOSi2	CC(=N[Si](C)(C)C)O[Si](C)(C)C	SIOVKLKJSOKLIF-UHFFFAOYSA-N	No	NA	203.116	0
23342	6903-79-3	D07162		C4H12N3O4P	CN(CCOP(=O)(O)O)C(=N)N	FOIPWTMKYXWFGC-UHFFFAOYSA-N	No	-2.5	197.057	0
83440	1-(2-hydroxyethyl)-1-methylguanidine			C4H11N3O	CN(CCO)C(=N)N	ORTUDDOFSUHQKZ-UHFFFAOYSA-N	No	-1.4	117.09	0
90633	3,5-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl acetate			C14H9Cl2NO3	CC(=O)OC1=CC(=C(C(=C1)Cl)N=C2C=CC(=O)C=C2)Cl	SLESHALQTWUMIJ-UHFFFAOYSA-N	No	2.9	308.996	0
18999	Deacetylcolchiceine			C19H21NO5	COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)O)N)OC)OC	IRVWPZRYDQROLU-UHFFFAOYSA-N	No	0.9	343.142	0
23685177	MEZLOCILLIN SODIUM	D05022		C21H24N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]	GTGQRSIMEUWHPA-ZBJAFUORSA-M	Yes	NA	561.096	0
54682506	4-Epitetracycline			C22H24N2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	NWXMGUDVXFXRIG-PMXORCKASA-N	No	-2	444.153	0
174050	64405-40-9			C14H18N2O5	CCOC(=O)C1=CN=C2C(CCC(N2C1=O)C)CC(=O)O	IRGLQUMAHASUTG-UHFFFAOYSA-N	No	0.2	294.122	0
189830	Cholesterol-cholestanol-water adduct			C54H98O4	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C.O.O	FTBUTXOSWLQPAO-BQXDPFJFSA-N	Yes	NA	810.747	0
23620992	IOCARMATE MEGLUMINE	D04562		C38H54I6N6O18	CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I	HOBKVSAGFBYKRQ-VRWDCWMNSA-N	Yes	NA	1643.776	0
44146958	Comital-L			C40H38N6O8	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2.C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	GTDQJLOKEBIARC-UHFFFAOYSA-N	Yes	NA	730.275	0
38102	INDORAMIN HYDROCHLORIDE	D04532		C22H26ClN3O	C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43.Cl	AFJSFHAKSSWOKG-UHFFFAOYSA-N	Yes	NA	383.176	0
68416	Brallobarbital			C10H11BrN2O3	C=CCC1(C(=O)NC(=O)NC1=O)CC(=C)Br	DYODAJAEQDVYFX-UHFFFAOYSA-N	No	1.5	285.995	0
68845	Valdetamide			C9H17NO	CCC(CC)(CC=C)C(=O)N	LOMDVEFCNVDZMZ-UHFFFAOYSA-N	No	1.8	155.131	0
14059198	Z-Phe-Arg			C23H29N5O5	C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)OCC2=CC=CC=C2	XHGIWCXAACQYGK-OALUTQOASA-N	No	0.6	455.217	0
125187	Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide			C33H36N6O6	CC1=CC(=O)OC2=C1C=CC(=C2)NC(CCCN=C(N)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4	ZJHZQAYHEHUARV-SVBPBHIXSA-N	No	3.4	612.27	0
12542	FLUOROACETAMIDE	C18675		C2H4FNO	C(C(=O)N)F	FVTWJXMFYOXOKK-UHFFFAOYSA-N	No	-1	77.028	0
198093	30314-44-4			C12H16O	CC1=CC=C(C=C1)C(=O)C(C)(C)C	ZYWGAHRBGCEFAO-UHFFFAOYSA-N	No	3.5	176.12	0
6301	Chlorquinaldol	D07208		C10H7Cl2NO	CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl	GPTXWRGISTZRIO-UHFFFAOYSA-N	No	3.5	226.99	0
191605	beta-Haloethylamine furoate hydrochloride			C10H15Cl2NO3	CN(CCOC(=O)C1=CC=CO1)CCCl.Cl	QDEYHPAPAHLHDS-UHFFFAOYSA-N	Yes	NA	267.043	0
95016	Propyl anthranilate			C10H13NO2	CCCOC(=O)C1=CC=CC=C1N	QYGHESHPPSSONP-UHFFFAOYSA-N	No	3.1	179.095	0
11104	GUAIACOL CARBONATE			C15H14O5	COC1=CC=CC=C1OC(=O)OC2=CC=CC=C2OC	ORUJFMPWKPVXLZ-UHFFFAOYSA-N	No	3.3	274.084	0
3084097	Sitosterols			C29H52O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C	LGJMUZUPVCAVPU-ANOYILKDSA-N	No	10.2	416.402	0
1378714	Phenyl phosphonothioate			C6H7O2PS	C1=CC=C(C=C1)P(=S)(O)O	NAKDJXIEBCHXIZ-UHFFFAOYSA-N	No	2.3	173.99	0
176364	Cardioplegin			C21H33ClMgN4O10	[H+].[H+].CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.C(C(C(=O)[O-])N)C(=O)[O-].C(C(C(=O)[O-])N)C(=O)[O-].[Mg+2].Cl	GRAMCUGYYSXQQQ-UHFFFAOYSA-L	Yes	NA	560.174	0
13689	Phosfolan	C19011		C7H14NO3PS2	CCOP(=O)(N=C1SCCS1)OCC	ILBONRFSLATCRE-UHFFFAOYSA-N	No	0.6	255.015	0
17725	TETRAMETHYLTHIOUREA			C5H12N2S	CN(C)C(=S)N(C)C	MNOILHPDHOHILI-UHFFFAOYSA-N	No	0.5	132.072	0
3005835	alpha-TGdR			C10H13N5O3S	C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O	SCVJRXQHFJXZFZ-JKUQZMGJSA-N	No	-0.8	283.074	0
123131909	38874-32-7			C38H56N6O25	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(OC(C(C3O)NC(=O)C)OC4C(OC(C(C4O)NC(=O)C)OC5=CC(=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])CO)CO)CO)CO)O)O	DTNVWDZCTHACIK-JQMHVVQLSA-N	No	-7	996.33	0
62885	Amphetamine phosphate			C9H16NO4P	CC(CC1=CC=CC=C1)N.OP(=O)(O)O	ZHVLGOLHHYJSBZ-UHFFFAOYSA-N	Yes	NA	233.082	0
10645074	SR-11			C26H17NO4	C1=CC=NC(=C1)COC2=CC=CC3=C2C(=O)C=CC34OC5=CC=CC6=C5C(=CC=C6)O4	CJBRMXHPCVBNQY-UHFFFAOYSA-N	No	4.8	407.116	0
168701	Oxdralazine dihydrochloride			C8H17Cl2N5O2	C1=CC(=NN=C1NN)N(CCO)CCO.Cl.Cl	UKFTXWKNVSVVCJ-UHFFFAOYSA-N	Yes	NA	285.076	0
4120	Pamine Bromide			C18H24NO4+	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C	LZCOQTDXKCNBEE-UHFFFAOYSA-N	No	1.3	318.171	1
91936936	UNII-7BQ5P2574K			C24H37N5O8	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)N	NOUIAHOPEGZYFE-JPLJXNOCSA-N	No	-6.6	523.264	0
4065033	Valyltyrosine		HMDB0029139	C14H20N2O4	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N	VEYJKJORLPYVLO-UHFFFAOYSA-N	No	-2.5	280.142	0
62943	Propadrine hydrochloride	D01224		C9H14ClNO	CC(C(C1=CC=CC=C1)O)N.Cl	DYWNLSQWJMTVGJ-KUSKTZOESA-N	Yes	NA	187.076	0
10887743	Cyanocobalamine			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-WYVZQNDMSA-L	Yes	NA	1354.567	0
129630400	nadh pyruvate			C24H31N7O17P2	CC(=O)C(=O)OC1(C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O	UZAVWFWNXUXPSK-ICZLWHOESA-N	No	-6.1	751.125	0
20055482	Mannosulfan	D07071		C10H22O14S4	CS(=O)(=O)OCC(C(C(C(COS(=O)(=O)C)OS(=O)(=O)C)O)O)OS(=O)(=O)C	UUVIQYKKKBJYJT-ZYUZMQFOSA-N	No	-3.2	493.989	0
20274	1-IODOHEPTANE			C7H15I	CCCCCCCI	LMHCYRULPLGEEZ-UHFFFAOYSA-N	No	4.7	226.022	0
16133751	beta(1-24)-corticotrophin			C136H210N40O31S	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CN=CN8)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)N	ZOEFCCMDUURGSE-SQKVDDBVSA-N	No	-7.9	2932.584	0
16126876	Femipausin			C40H54O4	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	MPGGEJDQROPHPY-ZQMLDYGRSA-N	Yes	NA	598.402	0
6452749	Locorten-vioform			C36H41ClF2INO7	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F.C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1	CVUQAAZGOGWDCF-SAPBVRDASA-N	Yes	NA	799.158	0
37184	OXARBAZOLE	D05285		C21H19NO4	COC1=CC2=C(C=C1)N(C3=C2CC(CC3)C(=O)O)C(=O)C4=CC=CC=C4	ZNHCPKKNDKCPDG-UHFFFAOYSA-N	No	3.7	349.131	0
7066	THENYLDIAMINE		HMDB0240241	C14H19N3S	CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2	RCGYDFVCAAKKNG-UHFFFAOYSA-N	No	3	261.13	0
174060	Dinordrin			C27H36O4	CCC(=O)OC1(CCC2C1(CCC3C2CCC4C3CC(C4)(C#C)OC(=O)CC)C)C#C	JJKGZDJEKZMGTD-QVNHYCNFSA-N	No	5.3	424.261	0
90474448	Dinordrin II			C27H36O4	CCC(=O)OC1(CCC2C1(CCC3C2CCC4C3CC(C4)(C#C)OC(=O)CC)C)C#C	JJKGZDJEKZMGTD-DAPFTEBUSA-N	No	5.3	424.261	0
65605	Tribuzone	D08630		C22H24N2O3	CC(C)(C)C(=O)CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	OFVFGKQCUDMLLP-UHFFFAOYSA-N	No	2.6	364.179	0
3036224	Benzopyrazone			C24H20N2O3	C1=CC=C(C=C1)C(=O)CCC2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4	PETSKIJKVDPIFF-UHFFFAOYSA-N	No	2.9	384.147	0
17561	1,2-diphenylpyrazolidine-3,5-dione			C15H12N2O2	C1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	XDPKQGKEOCYMQC-UHFFFAOYSA-N	No	2.4	252.09	0
10458149	Marinone			C25H27BrO5	CC1=CC2C(CC1)C(OC3=C2C(=O)C4=C(C3=O)C(=CC(=C4Br)O)O)(C)CCC=C(C)C	DONXAKUQFKTOAJ-AYNSBQOLSA-N	No	6	486.104	0
32142	Trebenzomine			C12H17NO	CC1C(CC2=CC=CC=C2O1)N(C)C	FDJAKSHVOONYHX-UHFFFAOYSA-N	No	2.5	191.131	0
10129962	phenol-hypochlorite			C6H5ClO	C1=CC=C(C=C1)OCl	KZHAHJANVBGCOC-UHFFFAOYSA-N	No	2.9	128.003	0
24319	2-Nitrobenzenesulfenyl chloride			C6H4ClNO2S	C1=CC=C(C(=C1)[N+](=O)[O-])SCl	NTNKNFHIAFDCSJ-UHFFFAOYSA-N	No	2.6	188.965	0
12309460	Endosulfan I			C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	RDYMFSUJUZBWLH-AZVNHNRSSA-N	No	3.8	405.814	0
37541	Floctafenic acid			C17H11F3N2O2	C1=CC=C(C(=C1)C(=O)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F	RGUIKQRAZCQMBM-UHFFFAOYSA-N	No	4.7	332.077	0
189169	2,5-S,S-Dicysteinyldopa			C15H21N3O8S2	C1=C(C(=C(C(=C1SCC(C(=O)O)N)O)O)SCC(C(=O)O)N)CC(C(=O)O)N	PYGLBYQINHTALU-FXQIFTODSA-N	No	-8.3	435.077	0
165647	Erpanol			C18H17Cl3O6	CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	CKTSWABNICPJSG-UHFFFAOYSA-N	Yes	NA	434.009	0
176648	Benalaxyl-M			C20H23NO3	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2	CJPQIRJHIZUAQP-MRXNPFEDSA-N	No	3.4	325.168	0
161245	Fenproporex hydrochloride	D07948		C12H17ClN2	CC(CC1=CC=CC=C1)NCCC#N.Cl	ZBRZSJUFJUMKIM-UHFFFAOYSA-N	Yes	NA	224.108	0
162086	4-Hydroxyglutethimide			C13H15NO3	CCC1(C(CC(=O)NC1=O)O)C2=CC=CC=C2	JGIKUBAOSPIQHH-UHFFFAOYSA-N	No	0.8	233.105	0
528897	Glutethimide M (OH-phenyl)			C13H15NO3	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)O	LJYPZSQFNJDVIO-UHFFFAOYSA-N	No	1.5	233.105	0
31764	Etrenol			C21H28N2O5S2	CC[NH+](CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O.CS(=O)(=O)[O-]	LOEQGPPJCCUXEJ-UHFFFAOYSA-N	Yes	NA	452.144	0
65736	Xanthene-9-carboxylic acid			C14H10O3	C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)O	VSBFNCXKYIEYIS-UHFFFAOYSA-N	No	2.2	226.063	0
91746280	UDP-galactose			C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-XHKRLTCDSA-N	No	-6.3	566.055	0
30131	Dextilidine	D08597		C17H23NO2	CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2	WDEFBBTXULIOBB-WBVHZDCISA-N	No	3.1	273.173	0
162321	Nortilidine			C16H21NO2	CCOC(=O)C1(CCC=CC1NC)C2=CC=CC=C2	PDJZPNKVLDWEKI-GOEBONIOSA-N	No	3.1	259.157	0
162740	Bisnortilidine			C15H19NO2	CCOC(=O)C1(CCC=CC1N)C2=CC=CC=C2	BTKAMSWFNMGLGM-DZGCQCFKSA-N	No	2.6	245.142	0
23278031	METHICILLIN SODIUM			C17H19N2O6S-	CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)[O-])C	RJQXTJLFIWVMTO-TYNCELHUSA-M	No	1.9	379.096	-1
11458400	Diethyl 2-mercaptosuccinate			C8H14O4S	CCOC(=O)CC(C(=O)OCC)S	KLXFSKITMRWDPM-UHFFFAOYSA-N	No	1	206.061	0
68829	Pildralazine			C8H15N5O	CC(CN(C)C1=NN=C(C=C1)NN)O	KYIAWOXNPBANEW-UHFFFAOYSA-N	No	-0.4	197.128	0
151324	Pidralazine			C8H17Cl2N5O	CC(CN(C)C1=NN=C(C=C1)NN)O.Cl.Cl	ZEJHFYVAMIWPTN-UHFFFAOYSA-N	Yes	NA	269.081	0
49769064	D-Mannoside			C39H63NO10	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CN(C6C(C(C(C(O6)CO)O)O)O)OC)C)C(=O)O	KRCLQJBBBGFWTC-GBCWROLLSA-N	No	4.5	705.445	0
73836	3-Aminopicolinic acid			C6H6N2O2	C1=CC(=C(N=C1)C(=O)O)N	BOOMHTFCWOJWFO-UHFFFAOYSA-N	No	0.6	138.043	0
23683779	ALRESTATIN SODIUM	D02835		C14H8NNaO4	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)[O-].[Na+]	FKZUETPACPDEAD-UHFFFAOYSA-M	Yes	NA	277.035	0
21421178	SCHEMBL11223363			C11H11F3N2O3	C1=CC=C(C=C1)NC(=O)C(CC(F)(F)F)C[N+](=O)[O-]	SRXIJPHAXSVLHL-UHFFFAOYSA-N	No	2.3	276.072	0
10537	Cerous citrate			C6H5CeO7	C(C(=O)[O-])C(CO)(C(=O)[O-])C(=O)[O-].[Ce+3]	KKEGZXIHRFPTGI-UHFFFAOYSA-K	Yes	NA	328.909	0
25935	2-(2-hydroxyethoxy)acetic acid			C4H8O4	C(COCC(=O)O)O	VDNMIIDPBBCMTM-UHFFFAOYSA-N	No	-1	120.042	0
5283080	13,14-dihydro-PGF2alpha			C20H36O5	CCCCCC(CCC1C(CC(C1CC=CCCCC(=O)O)O)O)O	LLQBSJQTCKVWTD-NFUXFLSFSA-N	No	3.2	356.256	0
20687	Brown HT			C27H18N4Na2O9S2	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+]	TUQJHVRCALPCHU-UHFFFAOYSA-L	Yes	NA	652.031	0
6441000	Org GC 94			C22H22N2O5-2	CC1=CC2=C(C=C1)OC3=CC=CC=C3C4N2CCN(C4)C.C(=CC(=O)[O-])C(=O)[O-]	AWRICOJVWDPBQF-BTJKTKAUSA-L	Yes	NA	394.153	-2
54676864	Ascorbate 2-sulfate			C6H8O9S	C(C(C1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O	XDBMXUKHMOFBPJ-ZAFYKAAXSA-N	No	-2.2	255.989	0
12130	N-Nitrosodipropylamine	C19279		C6H14N2O	CCCN(CCC)N=O	YLKFDHTUAUWZPQ-UHFFFAOYSA-N	No	1.4	130.111	0
61873	N-Nitrosohydroxyproline	C19483		C5H8N2O4	C1C(CN(C1C(=O)O)N=O)O	ABVBOWJCKJGCJM-DMTCNVIQSA-N	No	-0.7	160.048	0
27827	Nitrosomethoxymethylamine			C2H6N2O2	CN(N=O)OC	JIITVWJHOYPEFL-UHFFFAOYSA-N	No	0.2	90.043	0
23690433	D-Thyroxine sodium salt			C15H10I4NNaO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.[Na+]	YDTFRJLNMPSCFM-UTONKHPSSA-M	Yes	NA	798.669	0
56842476	18-Hydroxytetrahydrodeoxycorticosterone			C21H34O4	CC12CCC(CC1CCC3C2CCC45C3CCC4C(OC5)(CO)O)O	MRRYTJCUHFJPKO-JAYWQWMLSA-N	No	2.9	350.246	0
7076402	Mestranol acetate			C23H28O3	CC(=O)OC1(CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC)C)C#C	VUOXWYSHLSLTID-VROINQGHSA-N	No	4.6	352.204	0
17336	Proxibarbal	D07324		C10H14N2O4	CC(CC1(C(=O)NC(=O)NC1=O)CC=C)O	VNLMRPAWAMPLNZ-UHFFFAOYSA-N	No	0.2	226.095	0
637	Cytosine deoxyribonucleoside			C9H13N3O4	C1C(C(OC1N2C=CC(=NC2=O)N)CO)O	CKTSBUTUHBMZGZ-UHFFFAOYSA-N	No	-1.8	227.091	0
167350	2'-Deoxy-3'-AMP			C10H14N5O6P	C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)OP(=O)(O)O	UEUPTUCWIHOIMK-RRKCRQDMSA-N	No	-2	331.068	0
9794197	DL-Carnitine hydrochloride			C7H16ClNO3	C[N+](C)(C)CC(CC(=O)[O-])O.Cl	JXXCENBLGFBQJM-UHFFFAOYSA-N	Yes	NA	197.082	0
43148	DU-717			C12H15ClN4O2S	CN1CCN(CC1)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)Cl	JPZVJONKWYICFB-UHFFFAOYSA-N	No	1	314.06	0
16683008	Stibophen [NF]			C12H18Na5O23S4Sb	C1=C(C=C2C(=C1S(=O)(=O)[O-])O[Sb](O2)OC3=CC(=CC(=C3[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+]	ZDDUXABBRATYFS-UHFFFAOYSA-F	Yes	NA	893.765	0
89477	2-oxoimidazolidine-4-carboxylic acid			C4H6N2O3	C1C(NC(=O)N1)C(=O)O	KZKRPYCBSZIQKN-UHFFFAOYSA-N	No	-1.2	130.038	0
19265	Cervoxan	D07779		C13H20N2O4	CC(=O)NC1=CC=C(C=C1)C(=O)O.CN(C)CCO	XTWZHJXJIIUEJP-UHFFFAOYSA-N	Yes	NA	268.142	0
5460071	2-acetamidobenzoate			C9H8NO3-	CC(=O)NC1=CC=CC=C1C(=O)[O-]	QSACCXVHEVWNMX-UHFFFAOYSA-M	No	2.5	178.05	-1
14708	Furazabol	D01158		C20H30N2O2	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=NON=C5C4)C	RGLLOUBXMOGLDQ-IVEVATEUSA-N	No	4	330.231	0
3036918	Erythralosamine			C29H49NO8	CCC1C2(C=C(C3(O2)C(CC(O3)(C(C(C(C(C(=O)O1)C)O)C)OC4C(C(CC(O4)C)N(C)C)O)C)C)C)C	BLYWPEXUKCPYJP-UHFFFAOYSA-N	No	2.7	539.346	0
25146	Dialifos	C19028		C14H17ClNO4PS2	CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O	MUMQYXACQUZOFP-UHFFFAOYSA-N	No	3.8	393.003	0
155120	68905-61-3			C20H25NO5	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)OC(=O)CCC(=O)O	USMSCQNOGBOUAH-UHFFFAOYSA-N	No	0.7	359.173	0
136699134	Azobilirubin			C22H24N4O4S	CCCC1=C(NC(=C1C)C=C2C(=C(C(=O)N2)C)C=C)N=NC3=CC=C(C=C3)S(=O)(=O)O	KWUVBOWGSGQACE-MPNJDHTNSA-N	No	3.9	440.152	0
22794265	UNII-Y26131IQZI			C14H18N2O6S	CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2.OS(=O)(=O)O	YCUUCSZGTWIJDW-RFVHGSKJSA-N	Yes	NA	342.089	0
88513344	hydrochloride-dithiothreitol			C4H11ClO2S2	C(C(C(CS)O)O)S.Cl	XCEQUNSCBPLRKV-VKKIDBQXSA-N	Yes	NA	189.989	0
71402	Chelocardin			C22H21NO7	CC1=C(C2=C(C=C1)C(=C3CC4C(C(=O)C(=C(C4(C(=O)C3=C2O)O)O)C(=O)C)N)C)O	LUYXWZOOMKBUMB-ONJZCGHCSA-N	No	2	411.132	0
82821	Iridium dioxide			IrO2	O=[Ir]=O	HTXDPTMKBJXEOW-UHFFFAOYSA-N	No	NA	224.953	0
5486718	53213-90-4			C25H27IN2O2	CCCN1C2=CC=CC=C2OC1=CC=CC=CC3=[N+](C4=CC=CC=C4O3)CCC.[I-]	VILDQFLUZSBAGE-UHFFFAOYSA-M	Yes	NA	514.112	0
30622	Octylguanidine			C9H21N3	CCCCCCCCN=C(N)N	XPYXSZDENRDLKD-UHFFFAOYSA-N	No	2.1	171.174	0
23695971	Indoprofen sodium			C17H14NNaO3	CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)[O-].[Na+]	VJRSTOCPCAPSSX-UHFFFAOYSA-M	Yes	NA	303.087	0
13081	CARBOPHENOTHION	C18968		C11H16ClO2PS3	CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl	VEDTXTNSFWUXGQ-UHFFFAOYSA-N	No	5.3	341.974	0
13885364	benzene-1,2-disulfonamide			C6H8N2O4S2	C1=CC=C(C(=C1)S(=O)(=O)N)S(=O)(=O)N	VJDZMZAZDFKMSV-UHFFFAOYSA-N	No	-1.3	235.993	0
67156	Girard's reagent T			C5H14ClN3O	C[N+](C)(C)CC(=O)NN.[Cl-]	YSULOORXQBDPCU-UHFFFAOYSA-N	Yes	NA	167.083	0
56840875	Nisterime acetate			C27H35ClN2O5	CC(=O)OC1CCC2C1(CCC3C2CCC4C3(CC(C(=NOC5=CC=C(C=C5)[N+](=O)[O-])C4)Cl)C)C	NNFGKFKPLQYECP-JOIQTIMVSA-N	No	7	502.223	0
23306	Coralyne chloride			C22H22ClNO4	CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.[Cl-]	PDYBUYVOPAJLKP-UHFFFAOYSA-M	Yes	NA	399.124	0
23307	Coralyne sulfoacetate			C22H22NO4+	CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC	GOEJQGGEIVSVOK-UHFFFAOYSA-N	No	5.6	364.155	1
1242	SKF 38393			C16H17NO2	C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3	JUDKOGFHZYMDMF-UHFFFAOYSA-N	No	2.5	255.126	0
5287443	RU82197			C32H33N3O6	CC(=O)NC(CC1=CC(=C(C=C1)C(=O)O)C=O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4	WKTQBTSOHBKBRW-VMPREFPWSA-N	No	3.4	555.237	0
72429	Leupeptin			C20H38N6O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	GDBQQVLCIARPGH-ULQDDVLXSA-N	No	0.4	426.295	0
40955	NIBROXANE	D05155		C5H8BrNO4	CC1OCC(CO1)([N+](=O)[O-])Br	VFBSFSGHILWWIJ-UHFFFAOYSA-N	No	0.7	224.964	0
38005	39478-89-2			C11H15NO2	CNC1CCC2=C(C1)C=CC(=C2O)O	BHDFPNRSDABMPW-UHFFFAOYSA-N	No	1.5	193.11	0
129009786	Adcmc			C16H19N3O5	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)C)OC)N4)N	RBFIGNNUQCZRCZ-MEHNQHGESA-N	No	0.2	333.132	0
102210	Gestonorone			C20H28O3	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O	GTFUITFQDGVJSK-XGXHKTLJSA-N	No	2.6	316.204	0
443881	gestonorone caproate	D01159		C26H38O4	CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C(=O)C	XURCMZMFZXXQDJ-UKNJCJGYSA-N	No	5.1	414.277	0
92803	5beta-Cholanic acid	C19642		C24H40O2	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	RPKLZQLYODPWTM-LVVAJZGHSA-N	No	8	360.303	0
242332	571-20-0	C12525	HMDB0000493	C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-YSZCXEEOSA-N	No	4.2	292.24	0
71586929	UNII-6QT214X4XU			C9H8Al2O7	CC(=O)OC1=CC=CC=C1C(=O)O.[O-2].[O-2].[O-2].[Al+3].[Al+3]	MXCPYJZDGPQDRA-UHFFFAOYSA-N	Yes	NA	281.99	0
129634516	sodium acetate lead			C6H9NaO6Pb	CC(=O)[O-].CC(=O)O[Pb]OC(=O)C.[Na+]	UHUIOBQGNDJJDJ-UHFFFAOYSA-K	Yes	NA	408.006	0
89643	1-Aminocyclobutanecarboxylic acid			C5H9NO2	C1CC(C1)(C(=O)O)N	FVTVMQPGKVHSEY-UHFFFAOYSA-N	No	-2.9	115.063	0
97735	3198-65-0			C7H13NO2	CC1CCCC1(C(=O)O)N	HGFKBSQTLAGTNI-UHFFFAOYSA-N	No	-1.9	143.095	0
10411193	Diethyl stilbestrol b-D-glucuronide			C24H28O8	CCC(=C(CC)C1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3=CC=C(C=C3)O	LJMPVHCKUXKZAV-PDSLVOJVSA-N	No	4	444.178	0
191842	67194-00-7			C22H18Cl2O6	CCOC(=O)C12C(C3C1(OC4=C3C=C(C=C4)Cl)C(=O)OCC)C5=C(O2)C=CC(=C5)Cl	PACDPKWNDSWLNT-UHFFFAOYSA-N	No	4.5	448.048	0
2799299	Ethyl 5-chlorobenzofuran-2-carboxylate			C11H9ClO3	CCOC(=O)C1=CC2=C(O1)C=CC(=C2)Cl	KTBFFSXNFOOSEH-UHFFFAOYSA-N	No	3.5	224.024	0
44104	UNII-2SPH0QPC4V			C16H22N4	CN1CCCC1=NC(=NC2=CC=CC=C2)N3CCCC3	UFJFKQGRZLHOBO-UHFFFAOYSA-N	No	2.2	270.184	0
12336305	Sodium 3,5-dinitrobenzoate			C7H3N2NaO6	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-].[Na+]	ZAZBUMHBYYHQOF-UHFFFAOYSA-M	Yes	NA	233.989	0
11953947	Bacteriochlorophyll	C11242		C55H74MgN4O6	CCC1C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C(=O)C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2]	DSJXIQQMORJERS-AGGZHOMASA-M	Yes	NA	910.546	0
31234	3-Phenylpropan-1-ol		HMDB0033962	C9H12O	C1=CC=C(C=C1)CCCO	VAJVDSVGBWFCLW-UHFFFAOYSA-N	No	1.9	136.089	0
230227	Pentanediamide			C5H10N2O2	C(CC(=O)N)CC(=O)N	RCCYSVYHULFYHE-UHFFFAOYSA-N	No	-1.7	130.074	0
19366238	acetaldehyde methanol			C3H8O2	CC=O.CO	WFECKZNWXDGJRC-UHFFFAOYSA-N	Yes	NA	76.052	0
445071	Androstanediol			C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-DYSINSMMSA-N	No	4.2	292.24	0
6307895	CARBOPROST			C21H36O5	CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	DLJKPYFALUEJCK-BGUVSGJASA-N	No	2.9	368.256	0
3474584	Lithium acetate	D08134		C2H3LiO2	[Li+].CC(=O)[O-]	XIXADJRWDQXREU-UHFFFAOYSA-M	Yes	NA	66.029	0
44097	cefsulodin			C22H20N4O8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N	SYLKGLMBLAAGSC-UHFFFAOYSA-N	No	0.2	532.072	0
150255	Sulpiride sulfate			C15H25N3O8S2	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC.OS(=O)(=O)O	JNNFHIDTDRHICD-UHFFFAOYSA-N	Yes	NA	439.108	0
18954	Triammonium citrate			C6H17N3O7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+]	YWYZEGXAUVWDED-UHFFFAOYSA-N	Yes	NA	243.107	0
5283065	15-methyl-15S-PGE2			C21H34O5	CCCCCC(C)(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	XSGQFHNPNWBVPT-DSFPJDRCSA-N	No	3	366.241	0
135741596	50783-80-7			C13H14N4O	CN(C)C1=CC(=C(C=C1)N=NC2=CC=CC=N2)O	RBYWVGOQLYTZCK-UHFFFAOYSA-N	No	2.8	242.117	0
16907	METHYL THIOGLYCOLATE			C3H6O2S	COC(=O)CS	MKIJJIMOAABWGF-UHFFFAOYSA-N	No	0.4	106.009	0
5748307	Aspirin-codeine			C27H29NO7	CC(=O)OC1=CC=CC=C1C(=O)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O	UESHVCAYLZYGOX-FFHNEAJVSA-N	Yes	NA	479.194	0
74713	1918-79-2			C6H6O2S	CC1=CC=C(S1)C(=O)O	VCNGNQLPFHVODE-UHFFFAOYSA-N	No	1.9	142.009	0
78428	5-Bromothiophene-2-carbaldehyde			C5H3BrOS	C1=C(SC(=C1)Br)C=O	GFBVUFQNHLUCPX-UHFFFAOYSA-N	No	2.4	189.909	0
390658	AMKA		HMDB0062497	C12H16N2O3	CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)N	RJQIZOKNUKRKTP-UHFFFAOYSA-N	No	0.7	236.116	0
443027	schisandrin C	C10893		C22H24O6	CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3	HTBWBWWADZJXID-TXEJJXNPSA-N	No	5	384.157	0
13844274	Schisantherin E			C30H34O9	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)OC)OC)O	ZNXDFTKQSCEJGE-DSASHONVSA-N	No	4.8	538.22	0
6451197	16beta-Hydroxydehydroepiandrosterone			C19H28O3	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O	QQIVKFZWLZJXJT-HLUDHZFRSA-N	No	2.7	304.204	0
23663957	APALCILLIN SODIUM			C25H22N5NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C4=CNC5=C(C4=O)N=CC=C5)C(=O)[O-])C.[Na+]	DIGBQDMXLUJMHN-FSWJYKAZSA-M	Yes	NA	543.119	0
30717	DIFTALONE	D03817		C16H12N2O2	C1C2=CC=CC=C2C(=O)N3N1C(=O)C4=CC=CC=C4C3	CXSJGNHRBWJXEA-UHFFFAOYSA-N	No	1.9	264.09	0
8420	Naphthalene-2-sulfonic acid	C16202		C10H8O3S	C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O	KVBGVZZKJNLNJU-UHFFFAOYSA-N	No	0.6	208.019	0
34003	MIXIDINE	D05063		C15H22N2O2	CN1CCCC1=NCCC2=CC(=C(C=C2)OC)OC	WRJDCGFHAICFLO-UHFFFAOYSA-N	No	1.8	262.168	0
8691	Phenazopyridine hydrochloride	"D05450;C19290"		C11H12ClN5	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl	QQBPIHBUCMDKFG-UHFFFAOYSA-N	Yes	NA	249.078	0
119472	Deacetylspironolactone			C22H30O3S	CC12CCC(=O)C=C1CC(C3C2CCC4(C3CCC45CCC(=O)O5)C)S	NZCDWYJROUPYPT-NYTLBARGSA-N	No	2.8	374.192	0
3085316	Thd-341			C28H41NO	CC1=C(C(=CC=C1)C)NC(=O)C2(CCCC3(C2CCC4=C3CCC(C4)C(C)C)C)C	CSIVOLSDYXXYMG-WUFPJCKXSA-N	No	7.2	407.319	0
86617	AP-237			C17H25ClN2O	CCCC(=O)N1CCN(CC1)CC=CC2=CC=CC=C2.Cl	HPGCBEMVWCCLIT-UHFFFAOYSA-N	Yes	NA	308.166	0
53746398	SCHEMBL2834142			C16H10N2O6S4	C1=CC=C(C(=C1)C(=C(C2=CC=CC=C2S(=O)(=O)O)N=C=S)N=C=S)S(=O)(=O)O	CYDQTOOQJLUTMR-UHFFFAOYSA-N	No	4.1	453.942	0
71530224	10-Methoxy			C20H22N2O2	CC=C1CN2C3CC1C(C2CC4=C3NC5=C4C=C(C=C5)OC)C=O	JJEFVTKGUUWQGW-BOPWJTLDSA-N	No	2	322.168	0
120031	28721-09-7			C16H14N2O2	COC1=CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N	PIZOFBKQWNPKDK-UHFFFAOYSA-N	No	2.5	266.106	0
65631	Glaziovine			C18H19NO3	CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC	PNJUPRNTSWJWAX-UHFFFAOYSA-N	No	2.2	297.136	0
21226445	16853-85-3			AlH4Li	[H-].[H-].[H-].[H-].[Li+].[Al+3]	BJKLPLABXHXMIM-UHFFFAOYSA-N	Yes	NA	38.029	0
512877	Verdamicin			C20H39N5O7	CC(C1=CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)N	XUSXOPRDIDWMFO-CTMSJIKGSA-N	No	-4.7	461.285	0
6918547	Ambruticin	D02883		C28H42O6	CCC1C(=CCC(O1)C(=CC(C)C=CC2C(C2C=CC3C(C(CC(O3)CC(=O)O)O)O)C)C)C	TYIXBSJXUFTELJ-LQJOTGEPSA-N	No	3.6	474.298	0
129675812	cyclopropyl-pyran			C8H10O	C1CC1C2C=CC=CO2	MNBYALLVYHRNAR-UHFFFAOYSA-N	No	1.9	122.073	0
10180	LUCANTHONE	C11715	HMDB0015607	C20H24N2OS	CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O	FBQPGGIHOFZRGH-UHFFFAOYSA-N	No	4	340.161	0
83574	Triundecanoin		HMDB0031089	C36H68O6	CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC	MBXVIRZWSHICAV-UHFFFAOYSA-N	No	13.8	596.502	0
37822	Iopronic acid	D04585		C15H18I3NO5	CCC(COCCOC1=C(C=C(C(=C1I)NC(=O)C)I)I)C(=O)O	YMFIJXDFAPHJIN-UHFFFAOYSA-N	No	3.3	672.832	0
33584	HALOFENATE	D04411		C19H17ClF3NO4	CC(=O)NCCOC(=O)C(C1=CC=C(C=C1)Cl)OC2=CC=CC(=C2)C(F)(F)F	BJBCSGQLZQGGIQ-UHFFFAOYSA-N	No	4.3	415.08	0
129627929	phosphoglyceric acid			C3H5O6P	C(C(C(=O)O)OP(=O)=O)O	TYBWABJIIOVYOR-UHFFFAOYSA-N	No	-2	167.982	0
173618	Azipranone			C22H33Cl2N3O3	CC1=CC2=C(C=C1)OC3C2(CCC(=O)C3NC(=O)CCN4CCN(CC4)C)C.Cl.Cl	FFZKRGXDTUMAOX-DUQFDOSRSA-N	Yes	NA	457.19	0
15983949	NADPH			C21H26N7O17P3-4	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)([O-])[O-])O)O)O	ACFIXJIJDZMPPO-NNYOXOHSSA-J	No	-7.2	741.06	-4
134761	5-phenylpyrimidine-2,4-diamine			C10H10N4	C1=CC=C(C=C1)C2=CN=C(N=C2N)N	FUVWRUJASRBHEK-UHFFFAOYSA-N	No	1.3	186.091	0
129691301	omega-aminohexylagarose			C30H51NO19	C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C5C(C(O4)CO5)OC6(C(C(C(C(O6)CO)O)O)O)CCCCCCN)O)O	PZCJPNVRUVQPRX-ZTJSDNKISA-N	No	-5.6	729.306	0
129691714	glucose malate			C10H12O10	C1=CC(=O)OC2(C(C(C(C(O2)CO)O)O)(OC1=O)O)O	PRYSJNFLTLGVSN-OCZRCDAXSA-N	No	-3	292.043	0
13940	ENDOSULFAN SULFATE			C9H6Cl6O4S	C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	AAPVQEMYVNZIOO-UHFFFAOYSA-N	No	3.7	421.809	0
441142	Candicidin A		HMDB0015283	C59H84N2O18	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	YKSVGLFNJPQDJE-ONLHTITHSA-N	No	1.9	1108.572	0
136053758	azodipyrrole			C8H8N4	C1=CNC(=C1)N=NC2=CC=CN2	HWJWLMGQELRZQJ-UHFFFAOYSA-N	No	1.9	160.075	0
16329	2-Bromobiphenyl			C12H9Br	C1=CC=C(C=C1)C2=CC=CC=C2Br	KTADSLDAUJLZGL-UHFFFAOYSA-N	No	4.6	231.989	0
154298	UNII-Z8D5CC1J2Z			C12H5Br5	C1=CC=C(C=C1)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br	IUJGENMYAVALTR-UHFFFAOYSA-N	No	7	547.627	0
3034399	Heptabromobiphenyl			C12H3Br7	C1=CC(=C(C(=C1)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br	SMVYDWVPKUOWAJ-UHFFFAOYSA-N	No	8.4	705.446	0
66420	Estradiol-17beta-benzoate			C25H28O3	CC12CCC3C(C1CCC2OC(=O)C4=CC=CC=C4)CCC5=C3C=CC(=C5)O	AAGOOGMSOHOVSE-BZDYCCQFSA-N	No	6.2	376.204	0
10328144	Erythromycin succinate			C41H71NO16	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)O)(C)O)C)C)O)(C)O	HUKYDKSXFKBBIW-DTOMAXNRSA-N	No	0.4	833.477	0
430947	AC1L8QF6			C9H9N3O2	C1=CC=C2C(=C1)C(=NO2)CC(=NO)N	JIYRBTHORWEQJM-UHFFFAOYSA-N	No	0.8	191.069	0
9573653	PF 257			C9H9N3O2	C1=CC=C2C(=C1)C(=NO2)CC(=NO)N	JIYRBTHORWEQJM-UHFFFAOYSA-N	No	0.8	191.069	0
134632	Podophyllinic acid			C22H24O9	COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O	XRBSKUSTLXISAB-XVVDYKMHSA-N	No	1.9	432.142	0
11765960	alpha-Acetyldigoxin	D07555		C43H66O15	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)OC(=O)C)O	HWKJSYYYURVNQU-DXJNJSHLSA-N	No	1.8	822.44	0
19931	4022-58-6			C11H15N5	CC1(N=C(N=C(N1C2=CC=CC=C2)N)N)C	VMVKLCXTXSSZSI-UHFFFAOYSA-N	No	0.3	217.133	0
5281769	Cynarin	C10445	HMDB0030093	C25H24O12	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O	YDDUMTOHNYZQPO-RVXRWRFUSA-N	No	1.5	516.127	0
12661	Diketene			C4H4O2	C=C1CC(=O)O1	WASQWSOJHCZDFK-UHFFFAOYSA-N	No	0.3	84.021	0
57417608	Acetamide Hydrochloride			C2H6ClNO	CC(=O)N.Cl	AXJDEHNQPMZKOS-UHFFFAOYSA-N	Yes	NA	95.014	0
6477151	MAYTANSINE			C34H46ClN3O10	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O	WKPWGQKGSOKKOO-RJXPSCPHSA-N	No	2	691.287	0
5358572	Bromebric acid			C11H9BrO4	COC1=CC=C(C=C1)C(=O)C(=CC(=O)O)Br	UPZFHUODAYGHDZ-RMKNXTFCSA-N	No	2.2	283.968	0
86595200	dithiothreitol edta			C14H26N2O10S2	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.C(C(C(CS)O)O)S	NZQLLBQLFWYNQV-WKUSAUFCSA-N	Yes	NA	446.103	0
26964	BENSERAZIDE HYDROCHLORIDE	D01653		C10H16ClN3O5	C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O.Cl	ULFCBIUXQQYDEI-UHFFFAOYSA-N	Yes	NA	293.078	0
3037578	51941-16-3			C9H9N3S	CN1C(=CNC1=S)C2=CN=CC=C2	DEUPXTPWWLUQRX-UHFFFAOYSA-N	No	0.5	191.052	0
83054	4-(2-Phenylethyl)aniline			C14H15N	C1=CC=C(C=C1)CCC2=CC=C(C=C2)N	ZRPMISJEZSOSQC-UHFFFAOYSA-N	No	4.1	197.12	0
6440034	4-Nitrosostilbene			C14H11NO	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)N=O	BMPJOHFBCOZGEI-VOTSOKGWSA-N	No	3.8	209.084	0
128313	4-Nitrosobibenzyl			C14H13NO	C1=CC=C(C=C1)CCC2=CC=C(C=C2)N=O	YNDICJLZZXHSIX-UHFFFAOYSA-N	No	3.5	211.1	0
19233	3615-41-6			C6H12O5	CC(C(C(C(C=O)O)O)O)O	PNNNRSAQSRJVSB-BXKVDMCESA-N	No	-2.4	164.068	0
20548161	SCHEMBL11265511			C15H19N3O15S3	CC(=O)NC(C(C1=CC=C(C=C1)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)NC2(CN(C2=O)S(=O)(=O)O)OC	QRSZQWAVLQRMTO-UHFFFAOYSA-N	No	-2.8	576.998	0
192903	4,4'-Biphenylbisdiazonium fluoroborate			C12H8B2F8N4	[B-](F)(F)(F)F.[B-](F)(F)(F)F.C1=CC(=CC=C1C2=CC=C(C=C2)[N+]#N)[N+]#N	KKHKXFXAQNNFCQ-UHFFFAOYSA-N	Yes	NA	382.081	0
54539841	alpha-keto glutarate			C5H6O5	C1CC(=O)OOOC(=O)C1	ZCJJLCOHOFPVKZ-UHFFFAOYSA-N	No	0.2	146.022	0
6433893	Docosenoic acid			C22H42O2	CCCCCCCCCCCCCCCCCCCC=CC(=O)O	ATNNLHXCRAAGJS-QZQOTICOSA-N	No	10.3	338.318	0
5311487	SCHEMBL1730667			C20H27NO3	CC12CCC3C(C1CCC2O)CCC45C3(CC(C(=O)C4O5)C#N)C	RLQVKDVIBJCQGE-PORJLZOZSA-N	No	2.8	329.199	0
26089	ZINC CHROMATE			CrO4Zn	[O-][Cr](=O)(=O)[O-].[Zn+2]	NDKWCCLKSWNDBG-UHFFFAOYSA-N	Yes	NA	179.849	0
18289	2,2-Diphenylglycine			C14H13NO2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)N	YBONNYNNFBAKLI-UHFFFAOYSA-N	No	-1	227.095	0
3720192	Sodium p-toluenesulfonate			C7H7NaO3S	CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]	KVCGISUBCHHTDD-UHFFFAOYSA-M	Yes	NA	194.001	0
54034566	prostynoic acid			C20H34O2	CCCCCCCCC1CCCC1CCCCC#CC(=O)O	LHZJYNWGNCCKSK-OALUTQOASA-N	No	8.5	306.256	0
18026	Butaxamine			C15H25NO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C	TWUSDDMONZULSC-UHFFFAOYSA-N	No	2	267.183	0
65772	Tretoquinol	D08629		C19H23NO5	COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O	RGVPOXRFEPSFGH-AWEZNQCLSA-N	No	2.5	345.158	0
6951563	DiethylMalonate			C7H10O4-2	CCC(CC)(C(=O)[O-])C(=O)[O-]	LTMRRSWNXVJMBA-UHFFFAOYSA-L	No	2.4	158.058	-2
4106167	lysylalanine		HMDB0028944	C9H19N3O3	CC(C(=O)O)NC(=O)C(CCCCN)N	QOOWRKBDDXQRHC-UHFFFAOYSA-N	No	-3.5	217.143	0
8590	Proxazole	D05644		C17H25N3O	CCC(C1=CC=CC=C1)C2=NOC(=N2)CCN(CC)CC	OLTAWOVKGWWERU-UHFFFAOYSA-N	No	3.8	287.2	0
131750171	Eusol			BCaCl2H3O5	B(O)(O)O.[O-]Cl.[O-]Cl.[Ca+2]	HEZMRBNCRSVIHU-UHFFFAOYSA-N	Yes	NA	203.908	0
3032536	Cobalt muriate			Cl2Co	[Cl-].[Cl-].[Co+2]	GVPFVAHMJGGAJG-UHFFFAOYSA-L	Yes	NA	128.871	0
6042	vitamin B1	D08580		C12H17ClN4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-]	MYVIATVLJGTBFV-UHFFFAOYSA-M	Yes	NA	300.081	0
23681576	Telebrix 38			C31H38I6N5NaO15	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NCCO)I.CNCC(C(C(C(CO)O)O)O)O.[Na+]	SMVJWDFLIRHQBE-RZNNTOFGSA-M	Yes	NA	1504.653	0
73278	3-Oxauracil			C4H3NO3	C1=CNC(=O)OC1=O	WQAIPNTUCFSZRZ-UHFFFAOYSA-N	No	-0.4	113.011	0
162087	Cain's quinolinium			C29H28Br2N6O	C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=C5C=C(C=CC5=[N+](C=C4)C)N.[Br-].[Br-]	NKOIDEAUWOAYRS-UHFFFAOYSA-N	Yes	NA	636.067	0
70698381	Staphylococcin 1580			C98H141N25O23S4	CCC(C)C1C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCCCN)NC(=O)C(C)NC(=O)C(C(C)CC)N)C(=O)NC3C(SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)C(=O)NCC(=O)NC5CSCC6C(=O)NC=CSCC(C(=O)NC(C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC5=O)CC8=CC=CC=C8)CC(=O)N)C	CXTXHTVXPMOOSW-JUEJINBGSA-N	No	-1.4	2164.955	0
87561662	5-pregnenetriol			C21H34O3	CC12CCC3C(C1CCC2CC(O)(O)O)CC=C4C3(CCCC4)C	KEKRFHKPALHTBE-MPRNQXESSA-N	No	4.7	334.251	0
135968286	Selenofolate			C22H22N8O6Se	C1=CC(=CC=C1C(=O)NC(CCC(=O)OCC[Se]C#N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	AJOKODHIUJKEBW-UHFFFAOYSA-N	No	NA	574.083	0
11979858	Doleron			C69H83Cl2N9O11S	CCN(CC)CCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31.CC=CC(C)(CN(C)C)C(C1=CC=CC=C1)(O)OCC2=CC=CC=C2.CC1=CC(=O)N(N1C)C2=CC=CC=C2.CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.Cl.Cl	FQCXODIEHUOTCQ-HLXCIQPBSA-N	Yes	NA	1315.531	0
22556986	4-hydrazinobenzamidine			C7H10N4	C1=CC(=CC=C1C(=N)N)NN	NWGUVJQVFQVAHS-UHFFFAOYSA-N	No	-0.6	150.091	0
16843	Trifluoromethyl iodide			CF3I	C(F)(F)(F)I	VPAYJEUHKVESSD-UHFFFAOYSA-N	No	2.1	195.9	0
160562	1131-94-8		HMDB0000333	C9H10O4	COC1=C(C=C(C=C1)CC(=O)O)O	BWXLCOBSWMQCGP-UHFFFAOYSA-N	No	0.6	182.058	0
77072	Tetraheptylammonium			C28H60N+	CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC	YFZDLRVCXDBOPH-UHFFFAOYSA-N	No	11.8	410.473	1
31203	Cetalkonium			C25H46N+	CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1	QDYLMAYUEZBUFO-UHFFFAOYSA-N	No	9.5	360.363	1
82489	Tetraheptylammonium chloride			C28H60ClN	CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.[Cl-]	VMJQVRWCDVLJSI-UHFFFAOYSA-M	Yes	NA	445.441	0
17860	MODALINE			C10H15N3	CC1=NC=CN=C1N2CCCCC2	BJHCGMHPEKLROM-UHFFFAOYSA-N	No	1.5	177.127	0
68776	Cicloxilic acid			C13H16O3	C1CCC(C(C1)C(=O)O)(C2=CC=CC=C2)O	VCZPUGSOJXZKIP-YPMHNXCESA-N	No	2.4	220.11	0
78682	Pyrasanone			C23H30N4O2	CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3.C1CNCCN1	HWGAOXKGTHUMFZ-UHFFFAOYSA-N	Yes	NA	394.237	0
71911	Amixetrine			C17H27NO	CC(C)CCOC(CN1CCCC1)C2=CC=CC=C2	ISRODTBNJUAWEJ-UHFFFAOYSA-N	No	3.6	261.209	0
41531	Oxepinac			C16H12O4	C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)CC(=O)O	PYIHCGFQQSKYBO-UHFFFAOYSA-N	No	2.4	268.074	0
19354	Methyl vinyl sulfone			C3H6O2S	CS(=O)(=O)C=C	WUIJTQZXUURFQU-UHFFFAOYSA-N	No	0.1	106.009	0
168979	Lamuran			C21H24N2O3	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45	GRTOGORTSDXSFK-JCIYXNMLSA-N	No	2.7	352.179	0
64753	Nivimedone			C11H9NO4	CC1=C(C=C2C(=C1)C(=O)C(C2=O)[N+](=O)[O-])C	KMQFWCXRCDQFFQ-UHFFFAOYSA-N	No	2.2	219.053	0
54697250	Doxycycline sodium polyphosphate			C88H102N8Na2O50P6+2	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.OP1(=O)OP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(O1)O)O)O)O)O.[Na+].[Na+]	FXCIWDZMMBMRMO-GDGAFVHRSA-N	Yes	NA	2302.391	2
71446	talampicillin hydrochloride	"C13978;D02201"		C24H24ClN3O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C.Cl	PAZSYTCTHYSIAO-WVFSJLEKSA-N	Yes	NA	517.107	0
11920	2-(HYDROXYMETHYL)BENZOIC ACID	C10804	HMDB0032594	C8H8O3	C1=CC=C(C(=C1)CO)C(=O)O	MGMNPSAERQZUIM-UHFFFAOYSA-N	No	1.2	152.047	0
3033980	Glucametacin			C25H27ClN2O8	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NC(C=O)C(C(C(CO)O)O)O	XLVXAUNDHWERBM-IVGWJTKZSA-N	No	1	518.146	0
33755	L-6-Hydroxydopa			C9H11NO5	C1=C(C(=CC(=C1O)O)O)CC(C(=O)O)N	YLKRUSPZOTYMAT-YFKPBYRVSA-N	No	-2.5	213.064	0
66199	Silver bromide			AgBr	Br[Ag]	ADZWSOLPGZMUMY-UHFFFAOYSA-M	No	NA	185.823	0
162631	Benzamidomethyl benzylpenicillinate			C24H25N3O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OCNC(=O)C4=CC=CC=C4)C	VBKUADJCSIVGOW-XQBPLPMBSA-N	No	3.2	467.151	0
8305	TETRADIFON	C18451		C12H6Cl4O2S	C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl	MLGCXEBRWGEOQX-UHFFFAOYSA-N	No	5.1	355.881	0
10522	CHLOROBENZILATE	C14574		C16H14Cl2O3	CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O	RAPBNVDSDCTNRC-UHFFFAOYSA-N	No	4.3	324.032	0
16686	Dienochlor	C18446		C10Cl10	C1(=C(C(C(=C1Cl)Cl)(C2(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl	LWLJUMBEZJHXHV-UHFFFAOYSA-N	No	6.3	473.683	0
6439133	287714-41-4			C22H28FN3O6S	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C	BPRHUIZQVSMCRT-YXWZHEERSA-N	No	1.6	481.168	0
21149484	Tyr-tyr-glu-glu			C28H34N4O11	C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)N)O	ZDSRFXVZVHSYMA-CMOCDZPBSA-N	No	-4	602.222	0
56840923	Estradiol benzoate mixture with progesterone			C46H58O5	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	MVNXVUVQPCKKIA-YMDAVDRCSA-N	Yes	NA	690.428	0
5284462	Tetrachlorvinphos	"C14513;D05929"		C10H9Cl4O4P	COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl	UBCKGWBNUIFUST-YHYXMXQVSA-N	No	3.5	365.896	0
301751	WITHANOLIDE E			C28H38O7	CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)O)O)O)C	RUVPNJSJTWTANE-LFCBYZEKSA-N	No	1.7	486.262	0
65449	Clopimozide	D02649		C28H28ClF2N3O	C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	JCZYXTVBWHAWLL-UHFFFAOYSA-N	No	6.9	495.189	0
37114	Fosazepam	D04248		C18H18ClN2O2P	CP(=O)(C)CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	JMYCGCXYZZHWMO-UHFFFAOYSA-N	No	2.1	360.079	0
68777	Iclazepam			C21H21ClN2O2	C1CC1COCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4	PLRHQQPBNXIHAZ-UHFFFAOYSA-N	No	3.4	368.129	0
62457	Ditridecyl sulfosuccinate			C30H58O7S	CCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)O	ICAXUQIEOXHXKK-UHFFFAOYSA-N	No	11.1	562.39	0
129717017	ammonia lactate pyruvate			C6H9NO6	CC(C(=O)OOC(=O)C(=O)CN)O	VWATXMTYSAXVSQ-UHFFFAOYSA-N	No	-1.1	191.043	0
13351308	sodium ethyl			C2H5Na	C[CH2-].[Na+]	IZEUYKFIAWOPOS-UHFFFAOYSA-N	Yes	NA	52.029	0
38101	Carbidopa Monohydrate	D00558		C10H16N2O5	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.O	QTAOMKOIBXZKND-PPHPATTJSA-N	Yes	NA	244.106	0
7213	2,4-DIHYDROXYBENZALDEHYDE		HMDB0062484	C7H6O3	C1=CC(=C(C=C1O)O)C=O	IUNJCFABHJZSKB-UHFFFAOYSA-N	No	1.5	138.032	0
3084272	Phenytoin calcium			C15H12CaN2O2+2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3.[Ca+2]	BJXCWMFJUOHSBQ-UHFFFAOYSA-N	Yes	NA	292.052	2
37462	PRODOLIC ACID	D05619		C16H19NO3	CCCC1(C2=C(CCO1)C3=CC=CC=C3N2)CC(=O)O	IZGMROSLQHXRDZ-UHFFFAOYSA-N	No	2.4	273.136	0
103958	N-(2-phenoxyphenyl)methanesulfonamide			C13H13NO3S	CS(=O)(=O)NC1=CC=CC=C1OC2=CC=CC=C2	WSFHNGGYRUTXFN-UHFFFAOYSA-N	No	2.8	263.062	0
70970	N-Phenylmethanesulfonamide			C7H9NO2S	CS(=O)(=O)NC1=CC=CC=C1	LBTPIFQNEKOAIM-UHFFFAOYSA-N	No	0.9	171.035	0
34520	Orphenadrine N-oxide			C18H23NO2	CC1=CC=CC=C1C(C2=CC=CC=C2)OCC[N+](C)(C)[O-]	XMSSICJSZNPVFX-UHFFFAOYSA-N	No	3.2	285.173	0
5287702	arginine		HMDB0062762	C6H15N4O2+	C(CC(C(=O)O)N)C[NH+]=C(N)N	ODKSFYDXXFIFQN-BYPYZUCNSA-O	No	-4.2	175.12	1
82044	PIPERAZINE HYDROCHLORIDE			C4H11ClN2	C1CNCCN1.Cl	MSQACBWWAIBWIC-UHFFFAOYSA-N	Yes	NA	122.061	0
43735	O-(Diethylaminoethyl)-4-chlorobenzaldoxime			C13H19ClN2O	CCN(CC)CCON=CC1=CC=C(C=C1)Cl	BASSIWNFDPVZNY-UHFFFAOYSA-N	No	3.4	254.119	0
151102	3415-53-0			C18H20O2	CC(CCC1=CC=C(C=C1)C2=CC=CC=C2)CC(=O)O	MDEHFNXAMDVESV-UHFFFAOYSA-N	No	4.6	268.146	0
6368826	(3beta,5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-ZCJKAFFOSA-N	No	6.2	400.334	0
3914	Bunolol	C04883		C17H25NO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O	IXHBTMCLRNMKHZ-UHFFFAOYSA-N	No	2.4	291.183	0
5289598	beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose			C15H26O13	C1C(C(C(C(O1)OC2COC(C(C2O)O)OC3COC(C(C3O)O)O)O)O)O	JCSJTDYCNQHPRJ-MMDFAQQLSA-N	No	-5.6	414.137	0
70625315	hexahydropyrazinoindole			C10H13N3	C1CNC2=C3C(=CCC2N1)C=CN3	MWJGPZIJPIOCQC-UHFFFAOYSA-N	No	0.2	175.111	0
40034	69783-31-9			C9H12N2O2	COC1=C(C=C(C=C1)C(=N)N)OC	GRNBGCVJIQHIKG-UHFFFAOYSA-N	No	1	180.09	0
7683	4'-Bromoacetanilide			C8H8BrNO	CC(=O)NC1=CC=C(C=C1)Br	MSLICLMCQYQNPK-UHFFFAOYSA-N	No	2.3	212.979	0
81785	Ethyl 4-chlorobenzoate			C9H9ClO2	CCOC(=O)C1=CC=C(C=C1)Cl	RWBYCMPOFNRISR-UHFFFAOYSA-N	No	3.5	184.029	0
4359436	4-Chlorobenzoate			C7H4ClO2-	C1=CC(=CC=C1C(=O)[O-])Cl	XRHGYUZYPHTUJZ-UHFFFAOYSA-M	No	3.3	154.99	-1
222067	Methyl 3,5-dinitrobenzoate			C8H6N2O6	COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]	POGCCFLNFPIIGW-UHFFFAOYSA-N	No	1.8	226.023	0
7433	3,5-DINITROBENZOIC ACID			C7H4N2O6	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O	VYWYYJYRVSBHJQ-UHFFFAOYSA-N	No	1.5	212.007	0
10156152	302-23-8			C23H32O4	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C	VTHUYJIXSMGYOQ-KOORYGTMSA-N	No	3.7	372.23	0
191432	PE-104			C18H22ClN2O7P	C1=CC(=CC=C1OCC(=O)NCCOP(=O)(O)OCCN)OC2=CC=C(C=C2)Cl	KGTCPALFAMCJQQ-UHFFFAOYSA-N	No	-1.1	444.085	0
6560213	alpha-L-allopyranose		HMDB0061922	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-GKFJPSPNSA-N	No	-2.6	180.063	0
16133962	N-Deacyl-A40926			C71H66Cl2N8O28	CNC1C2=CC(=C(C=C2)O)OC3=CC(=C(C(=C3)C4C(=O)NC5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)C(C8C(=O)NC(C9=CC(=CC(=C9C2=C(C=CC(=C2)C(C(=O)N8)NC5=O)O)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)O)O)Cl)OC2C(C(C(C(O2)C(=O)O)O)O)N)OC2=CC=C(CC(C(=O)N4)NC1=O)C=C2)Cl)O	VZDDQLYACFXSQP-KBQMXOHMSA-N	No	-3.7	1548.336	0
13829173	2,4-diaminopteridine-6-carboxylic acid			C7H6N6O2	C1=C(N=C2C(=NC(=NC2=N1)N)N)C(=O)O	CXVOUUFGXQVMMB-UHFFFAOYSA-N	No	-1	206.055	0
61396	Sudan Red 7B	C19529		C24H21N5	CCNC1=C(C2=CC=CC=C2C=C1)N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4	VKWNTWQXVLKCSG-UHFFFAOYSA-N	No	7.1	379.18	0
46186216	n-acetylgalactosamine-6-sulfate			C8H15NO9S	CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O	WJFVEEAIYIOATH-KEWYIRBNSA-N	No	-3.5	301.047	0
315527	NSC240866			C10H9N3O2S	COC1=CC(=C(C=C1)O)N=NC2=NC=CS2	FQQNRFLPBZDYKQ-UHFFFAOYSA-N	No	2.7	235.042	0
197108	Wofapyrin			C32H37N5O3	CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	FQUTYCCWVYCBGB-UHFFFAOYSA-N	Yes	NA	539.29	0
3085070	7-Hydroxydiftalone			C16H12N2O3	C1C2=CC=CC=C2C(=O)N3N1C(=O)C4=CC=CC=C4C3O	JDMSLJGYOGKZLD-UHFFFAOYSA-N	No	1.3	280.085	0
23670523	SODIUM ARSANILATE			C6H7AsNNaO3	C1=CC(=CC=C1N)[As](=O)(O)[O-].[Na+]	OUFRIWNNMFWZTM-UHFFFAOYSA-M	Yes	NA	238.954	0
23255045	linoleyl tosylate			C25H40O3S	CCCCCC=CCC=CCCCCCCCCOS(=O)(=O)C1=CC=C(C=C1)C	LXMYPKSEMWSPCL-NQLNTKRDSA-N	No	8.8	420.27	0
129729872	hydroxyethyl-quercetin			C17H14O8	CC(C1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O)O	LBNRODWYLRREJM-UHFFFAOYSA-N	No	1.7	346.069	0
12545	Apocodeine			C18H19NO2	CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)OC)O	DZUOQMBJJSBONO-CQSZACIVSA-N	No	2.6	281.142	0
217214	Isoapocodeine			C18H19NO2	CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)OC	SMJNKYXAZPPMTE-CQSZACIVSA-N	No	2.6	281.142	0
8944	ANILERIDINE	D02941	HMDB0015049	C22H28N2O2	CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3	LKYQLAWMNBFNJT-UHFFFAOYSA-N	No	3.7	352.215	0
5281075	CARBOPROST	"C06872;D02343"		C21H36O5	CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	DLJKPYFALUEJCK-IIELGFQLSA-N	No	2.9	368.256	0
8204	DODECYLGUANIDINE			C13H29N3	CCCCCCCCCCCCN=C(N)N	HILAYQUKKYWPJW-UHFFFAOYSA-N	No	4.3	227.236	0
1152	Tungstic acid	C20679		H2O4W	O[W](=O)(=O)O	CMPGARWFYBADJI-UHFFFAOYSA-L	No	NA	249.946	0
9822	5-Methyl-1H-pyrazole-3-carboxylic acid			C5H6N2O2	CC1=CC(=NN1)C(=O)O	WSMQKESQZFQMFW-UHFFFAOYSA-N	No	0.5	126.043	0
8580	1-Nitroso-2-naphthol			C10H7NO2	C1=CC=C2C(=C1)C=CC(=C2N=O)O	YXAOOTNFFAQIPZ-UHFFFAOYSA-N	No	2.3	173.048	0
37589	CICLOPROFEN	D03489		C16H14O2	CC(C1=CC2=C(C=C1)C3=CC=CC=C3C2)C(=O)O	LRXFKKPEBXIPMW-UHFFFAOYSA-N	No	3.6	238.099	0
5363199	MAM acetate	C19258		C4H8N2O3	CC(=O)OCN=[N+](C)[O-]	BELPJCDYWUCHKF-WAYWQWQTSA-N	No	-0.3	132.053	0
443943	halcinonide	D01308		C24H32ClFO5	CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C	MUQNGPZZQDCDFT-JNQJZLCISA-N	No	3.6	454.192	0
135398639	ribosylhypoxanthine monophosphate			C10H11N4O8P-2	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O	GRSZFWQUAKGDAV-KQYNXXCUSA-L	No	-3.1	346.031	-2
76542	4-Amino-2,3-dimethylphenol			C8H11NO	CC1=C(C=CC(=C1C)O)N	UBKPLLYABUUFCE-UHFFFAOYSA-N	No	0.9	137.084	0
59753235	linoleyl methane sulfonate			C19H36O3S	CCCCCC=CCC=CCCCCCCCCOS(=O)(=O)C	JJFLSSAGKSQEHW-NQLNTKRDSA-N	No	6.9	344.239	0
457996	Tin complex			C16H18Cl2N2Sn	CC[Sn](CC)(Cl)Cl.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1	AXFQBNWFPNLNJB-UHFFFAOYSA-L	Yes	NA	427.987	0
164974	2-heptylquinolin-4(1H)-one	C20643		C16H21NO	CCCCCCCC1=CC(=O)C2=CC=CC=C2N1	UYRHHBXYXSYGHA-UHFFFAOYSA-N	No	4.9	243.162	0
168414	Phyriaporphyrin		"HMDB0000728;HMDB0000815"	C39H38N4O14	CC1=C(C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O	COSSFDPRQXSPBP-UHFFFAOYSA-N	No	-0.1	786.238	0
115162	pivmecillinam hydrochloride	D01499		C21H34ClN3O5S	CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C.Cl	UHPXMYLONAGUPC-WKLLBTDKSA-N	Yes	NA	475.191	0
71168	Sulfaclomide			C12H13ClN4O2S	CC1=C(C(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N)Cl	JQBLWVSZNZIWFC-UHFFFAOYSA-N	No	1.8	312.045	0
64939	Sulfametrole	D08541		C9H10N4O3S2	COC1=NSN=C1NS(=O)(=O)C2=CC=C(C=C2)N	IZOYMGQQVNAMHS-UHFFFAOYSA-N	No	0.8	286.019	0
7115	p-Terphenyl			C18H14	C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3	XJKSTNDFUHDPQJ-UHFFFAOYSA-N	No	5.6	230.11	0
245869	Antimycin A3		HMDB0039001	C26H36N2O9	CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	PVEVXUMVNWSNIG-PDPGNHKXSA-N	No	4.2	520.242	0
119057572	Ipavp			C14H21NO	CCCC(C(=O)C1=CC=CC=C1)NC(C)C	YKMMLFOYDTYAGR-UHFFFAOYSA-N	No	3.3	219.162	0
73217	Titan yellow			C28H19N5Na2O6S4	CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NN=NC4=CC=C(C=C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	CZIRZNRQHFVCDZ-UHFFFAOYSA-L	Yes	NA	695.001	0
2810	CLORPRENALINE			C11H16ClNO	CC(C)NCC(C1=CC=CC=C1Cl)O	SSMSBSWKLKKXGG-UHFFFAOYSA-N	No	2.1	213.092	0
100459	CS-476			C24H29N3O5S	C1CCC(CC1)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)CCNC(=O)C3=C4C(=CC=C3)CCO4	RNQMWIVFHOCVMM-UHFFFAOYSA-N	No	4.1	471.183	0
354929	4-Benzoyl-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one			C17H14N2O2	CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	KJTRXVXWSSPHRV-UHFFFAOYSA-N	No	3.4	278.106	0
98652	WR 158122			C18H14N4O2S	C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)C3=CC4=C(C=C3)N=C(N=C4N)N	GBVQWZXJDIIUCC-UHFFFAOYSA-N	No	3	350.084	0
121750	WR99210			C14H18Cl3N5O2	CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)N)N)C	MJZJYWCQPMNPRM-UHFFFAOYSA-N	No	2.8	393.053	0
152452	7-Oxa-13-prostynoic acid			C19H32O3	CCCCCCC#CC1CCCC1OCCCCCC(=O)O	LMIVPBDTHGWOLX-ROUUACIJSA-N	No	5	308.235	0
124482	Cyclo FC			C9H11ClFN3O4	C1=C(C(=N)N=C2N1C3C(O2)C(C(O3)CO)O)F.Cl	RMCFDHVUFKPQRX-HRIFOEIHSA-N	Yes	NA	279.042	0
20285	5-Fluorocytosine arabinoside			C9H12FN3O5	C1=C(C(=NC(=O)N1C2C(C(C(O2)CO)O)O)N)F	STRZQWQNZQMHQR-MNCSTQPFSA-N	No	-2.1	261.076	0
101317	131-06-6			C9H11FN2O6	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F	FHIDNBAQOFJWCA-MNCSTQPFSA-N	No	-1.7	262.06	0
11413586	Dinitrobenzoyl chloride			C7H3ClN2O5	C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl	VPGHVKMBMPDAJD-UHFFFAOYSA-N	No	2	229.973	0
87880	Ethylhydrocupreine			C21H28N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OCC)O	SUWZHLCNFQWNPE-LATRNWQMSA-N	No	3.5	340.215	0
164733	Octafluorotetrahydrofuran			C4F8O	C1(C(C(OC1(F)F)(F)F)(F)F)(F)F	UEOZRAZSBQVQKG-UHFFFAOYSA-N	No	2.7	215.982	0
9907289	T-2000			C20H20N2O5	COCN1C(=O)C(C(=O)N(C1=O)COC)(C2=CC=CC=C2)C3=CC=CC=C3	RRFBTKHQZRCRSS-UHFFFAOYSA-N	No	2.3	368.137	0
197002	Cft 1201			C20H29NO2	CCN(CC)CCOC(=O)C(CC=C)(CC=C)C1=CC=CC=C1	NSBJDSZHLUZFHI-UHFFFAOYSA-N	No	4.5	315.22	0
198947	2-Allyl-2-phenyl-4-pentenamide			C14H17NO	C=CCC(CC=C)(C1=CC=CC=C1)C(=O)N	OLTOLZPJXXAQOK-UHFFFAOYSA-N	No	2.8	215.131	0
14550548	Dodecaethylene Glycol Monomethyl Ether			C25H52O13	COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	PLQZJIIDLZRWBG-UHFFFAOYSA-N	No	-2.2	560.341	0
19966629	diaminodipropylamine			C6H17N3	CCCNCCC(N)N	KHURTEAYLZEQHD-UHFFFAOYSA-N	No	-0.7	131.142	0
100425	n6-palmitoyl-l-lysine			C22H44N2O3	CCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N	IWKZTTDNVPAHNP-FQEVSTJZSA-N	No	4.3	384.335	0
5492133	Ildamen-novodigal			C62H90ClNO18	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)O)O.CC(C(C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC.Cl	KKXZBLGWJGJGDM-CPPVSARESA-N	Yes	NA	1171.585	0
33958	Tilorone dihydrochloride	D06149		C25H36Cl2N2O3	CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC.Cl.Cl	BSVYJQAWONIOOU-UHFFFAOYSA-N	Yes	NA	482.21	0
71353970	159536-30-8			H2NaO	O.[Na]	NASFKTWZWDYFER-UHFFFAOYSA-N	Yes	NA	41	0
89732	Cyclopentyl propionate			C8H14O2	CCC(=O)OC1CCCC1	MRKZAZMYXYSBDG-UHFFFAOYSA-N	No	1.9	142.099	0
9554232	Nifurpipone			C12H17N5O4	CN1CCN(CC1)CC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]	FHHFNHFFCVLLHX-MDWZMJQESA-N	No	-0.1	295.128	0
9578348	Nifurpipone dihydrochloride			C12H19Cl2N5O4	CN1CCN(CC1)CC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-].Cl.Cl	HBDZTPOTPYFNQV-LIYVDSPJSA-N	Yes	NA	367.081	0
94593	BRN 0530216			C8H13N3O4	CC1=NC=C(N1CC(COC)O)[N+](=O)[O-]	APGBOPOUAJNSOX-UHFFFAOYSA-N	No	0	215.091	0
7592	ACETOACETANILIDE			C10H11NO2	CC(=O)CC(=O)NC1=CC=CC=C1	DYRDKSSFIWVSNM-UHFFFAOYSA-N	No	1.5	177.079	0
35731	Palmo-Ara-C			C25H43N3O6	CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O	SHBAKEKBTCPUFI-OUJCMCIWSA-N	No	5.6	481.315	0
135436494	Furildioxime			C10H8N2O4	C1=COC(=C1)C(=NO)C(=NO)C2=CC=CO2	RBOZTFPIXJBLPK-WGDLNXRISA-N	No	2.2	220.048	0
15330	l-Propoxyphene			C22H29NO2	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C	XLMALTXPSGQGBX-UHFFFAOYSA-N	No	4.2	339.22	0
200742	Levopropoxyphene			C22H29NO2	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C	XLMALTXPSGQGBX-PGRDOPGGSA-N	No	4.2	339.22	0
119202	Testosterone hemisuccinate			C23H32O5	CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34C	CJQNBXFUHQZFOE-VYAQIDIUSA-N	No	3.3	388.225	0
66440	beta-Estradiol 17-hemisuccinate	D07919		C22H28O5	CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O	YJPIDPAGJSWWBE-FNIAAEIWSA-N	No	4	372.194	0
11279905	anti-testosterone-3-CMO			C21H31NO4	CC12CCC3C(C1CCC2O)CCC4=CC(=NOCC(=O)O)CCC34C	VDYLVWGBLQNNAW-UVTKPVMCSA-N	No	3.5	361.225	0
11635	OCTADECANE		HMDB0033721	C18H38	CCCCCCCCCCCCCCCCCC	RZJRJXONCZWCBN-UHFFFAOYSA-N	No	9.3	254.297	0
8818	3-Cyclopentylpropionic acid			C8H14O2	C1CCC(C1)CCC(=O)O	ZRPLANDPDWYOMZ-UHFFFAOYSA-N	No	2.3	142.099	0
160956	"dihydroxy(oxo)silane; dioxido(dioxo)molybdenum"			H2MoO7Si-2	O[Si](=O)O.[O-][Mo](=O)(=O)[O-]	NCHLZQHJBPDQQE-UHFFFAOYSA-N	Yes	NA	239.862	-2
44153776	monoammonium aspartate			C4H10N2O4	C(C(C(=O)O)N)C(=O)O.N	BFXUWDKAQDARCA-DKWTVANSSA-N	Yes	NA	150.064	0
135399180	611-55-2			C8H9N5O	CC1=NC2=C(N=C1C)N=C(NC2=O)N	ZKWZUPPXTCQQJL-UHFFFAOYSA-N	No	-0.6	191.081	0
13962390	15847-24-2			C21H30O5	CC12CC(C3C(C1CCC2(C(CO)O)O)CCC4=CC(=O)C=CC34C)O	LCOVYWIXMAJCDS-LCGKLAOVSA-N	No	1	362.209	0
92847	6alpha-Methylprogesterone	C14586		C22H32O2	CC1CC2C3CCC(C3(CCC2C4(C1=CC(=O)CC4)C)C)C(=O)C	GNFABWAPJFOZSF-KTORGGLSSA-N	No	4.2	328.24	0
129628235	Chlorimipramin			C19H23ClN2	CN(C)CCCN1C2=CC=CC=C2CC(C3=CC=CC=C31)Cl	MKUMTJAODVDXON-UHFFFAOYSA-N	No	5	314.155	0
129721137	deoxyadriamycin			C27H31NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4)C=CC=C5OC)O)(C(=O)CO)O)N)O	BRXFSBPAZNDAQD-CYMFRXPCSA-N	No	1.2	529.195	0
164920	Thiomethoxyflurane			C3H4Cl2F2S	CSC(C(Cl)Cl)(F)F	BJMNUMOCQIVWFA-UHFFFAOYSA-N	No	3	179.938	0
21115	METHYLPREDNISOLONE SODIUM PHOSPHATE	D05001		C22H29Na2O8P	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COP(=O)([O-])[O-])O.[Na+].[Na+]	FVKLXKOXTMCACB-VJWYNRERSA-L	Yes	NA	498.14	0
23677462	Potassium isobutyrate			C4H7KO2	CC(C)C(=O)[O-].[K+]	LBOHISOWGKIIKX-UHFFFAOYSA-M	Yes	NA	126.008	0
72393	Ambutyrosin			C21H41N5O12	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N	XEQLFNPSYWZPOW-NUOYRARPSA-N	No	-7.3	555.275	0
8855	Butyryl chloride			C4H7ClO	CCCC(=O)Cl	DVECBJCOGJRVPX-UHFFFAOYSA-N	No	1.6	106.019	0
82238	Iodine monobromide			BrI	BrI	CBEQRNSPHCCXSH-UHFFFAOYSA-N	No	1.8	205.823	0
86838	Tenulin			C17H22O5	CC1CC2C3C(C4(C1C=CC4=O)C)OC(C3(C(=O)O2)C)(C)O	CNIULSUYTFOEHN-UHFFFAOYSA-N	No	0.3	306.147	0
139759	Lithium dimer			Li2	[Li][Li]	SMBQBQBNOXIFSF-UHFFFAOYSA-N	No	NA	14.032	0
5460680	4-mercuribenzoate			C7H4HgO2-	C1=CC(=CC=C1C(=O)[O-])[Hg]	FVFZSVRSDNUCGG-UHFFFAOYSA-M	No	NA	321.992	-1
6848	86-56-6			C12H13N	CN(C)C1=CC=CC2=CC=CC=C21	AJUXDFHPVZQOGF-UHFFFAOYSA-N	No	3.5	171.105	0
161391	1,3,4,14b-Tetrahydro-2,7-dimethyl-2H-dibenzo(b,f)pyrazino(1,2-d)(1,4)oxazepine			C18H20N2O	CC1=CC2=C(C=C1)OC3=CC=CC=C3C4N2CCN(C4)C	AQCUOHAOVDYWGZ-UHFFFAOYSA-N	No	3.4	280.158	0
470087	2,2'-(Ethane-1,2-diylbis(azanediyl))bis(butan-1-ol) dihydrochloride			C10H26Cl2N2O2	CCC(CO)NCCNC(CC)CO.Cl.Cl	AUAHHJJRFHRVPV-UHFFFAOYSA-N	Yes	NA	276.137	0
11360909	Phenyl[4-phenyl-8-(trifluoromethyl)quinolin-3-yl]methanone			C23H14F3NO	C1=CC=C(C=C1)C2=C3C=CC=C(C3=NC=C2C(=O)C4=CC=CC=C4)C(F)(F)F	VLCMRTMCMQJSKM-UHFFFAOYSA-N	No	6	377.103	0
107678	UNII-JM63707O3J			C20H17N3O2S	CS(=O)(=O)NC1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42	QDTNJAYLSJACEQ-UHFFFAOYSA-N	No	4	363.104	0
147585	Acridine, 3-azido- (9CI)			C13H8N4	C1=CC=C2C(=C1)C=C3C=CC(=CC3=N2)N=[N+]=[N-]	MDQUSQOIBBZWLQ-UHFFFAOYSA-N	No	4.4	220.075	0
30607	Cannabipinol			C21H30O2	CCCCCC1=CC2=C(C3C4C(C3(C)C)CCC4(O2)C)C(=C1)O	IGHTZQUIFGUJTG-UHFFFAOYSA-N	No	6	314.225	0
136276957	hydroxybenzeneazobenzoic acid			C13H10N2O3	C1=CC=C(C(=C1)N=NC2=CC=C(C=C2)C(=O)O)O	UGBDZLIAWUHKCW-UHFFFAOYSA-N	No	2.9	242.069	0
439948	17360-11-1	C03225		C9H9N3O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(C(=O)O)N	SAZOSDSFLRXREA-YFKPBYRVSA-N	No	-1.6	271.044	0
104291	52709-86-1			C16H15NO	CCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N	RZCQJZFWJZHMPK-UHFFFAOYSA-N	No	4.1	237.115	0
37498	Duranest			C17H29ClN2O	CCC[NH+](CC)C(CC)C(=O)NC1=C(C=CC=C1C)C.[Cl-]	LMWQQUMMGGIGJQ-UHFFFAOYSA-N	Yes	NA	312.197	0
14119	MOBAM			C10H9NO2S	CNC(=O)OC1=C2C=CSC2=CC=C1	BOTUVXISJHKZKJ-UHFFFAOYSA-N	No	2.5	207.035	0
87126010	dihydrodibenzazepine			C14H13N	C1CC=C2C(=C3C=CC=CC3=CC=N2)C1	NWRGSJMGYZJGDP-UHFFFAOYSA-N	No	2	195.105	0
6427991	2-Hydroxyiminodibenzyl			C14H13NO	C1CC2=C(C=CC(=C2)O)NC3=CC=CC=C31	DWEDVKMRFXQLQH-UHFFFAOYSA-N	No	3.4	211.1	0
70693544	Sorbitan monooleate			C24H44O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	NWGKJDSIEKMTRX-WRYXKDNVSA-N	No	6	428.314	0
114945	GOLD ION		HMDB0004138	Au+	[Au+]	ZBKIUFWVEIBQRT-UHFFFAOYSA-N	No	NA	196.967	1
23675514	Sodium DL-Mandelate			C8H7NaO3	C1=CC=C(C=C1)C(C(=O)[O-])O.[Na+]	FWDLHTBMGQEUDU-UHFFFAOYSA-M	Yes	NA	174.029	0
193378	3609-19-6			C34H39N5O5	CCC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	DFWHWFLWRXBPGX-UHFAATNVSA-N	No	2.9	597.295	0
192777	Dihydroergovaline			C29H37N5O5	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	NQRDVLDEYJYWQR-SZGCSELGSA-N	No	1.7	535.279	0
193205	Dihydroergonine			C30H39N5O5	CCC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C	QKMRPKVJXKAXHL-OLNIQZLRSA-N	No	2.3	549.295	0
62634	Caswell No. 438A			C10H28N6O8	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.N.N.N.N	LESFYQKBUCDEQP-UHFFFAOYSA-N	Yes	NA	360.197	0
5360629	iodine radical			I	[I]	ZCYVEMRRCGMTRW-UHFFFAOYSA-N	No	0.9	126.904	0
14385	3,3',4',5-Tetrachlorosalicylanilide			C13H7Cl4NO2	C1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)Cl)Cl)Cl)Cl	SJQBHPJLLIJASD-UHFFFAOYSA-N	No	5.9	350.92	0
19825	8-Hydroxychlorpromazine			C17H19ClN2OS	CN(C)CCCN1C2=C(C=CC(=C2)O)SC3=C1C=C(C=C3)Cl	UBUDVAYGFVRZCO-UHFFFAOYSA-N	No	4.8	334.091	0
75981	7-Methoxychlorpromazine			C18H21ClN2OS	CN(C)CCCN1C2=C(C=CC(=C2)OC)SC3=C1C=C(C=C3)Cl	PHFGHPHFFRTZMF-UHFFFAOYSA-N	No	5.5	348.106	0
422512	Iron(II) iodide			FeI2	[Fe](I)I	BQZGVMWPHXIKEQ-UHFFFAOYSA-L	No	NA	309.744	0
9553856	Furaltadone	D02510		C13H16N4O6	C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-]	YVQVOQKFMFRVGR-VGOFMYFVSA-N	No	0.8	324.107	0
91827363	ML-18			C32H35N5O5	COC1=CC=C(C=C1)C2(CCCCC2)CNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]	JOKVJNCYOSFDGC-LJAQVGFWSA-N	No	6.1	569.264	0
6101868	Strontium chloride hexahydrate			Cl2H12O6Sr	O.O.O.O.O.O.[Cl-].[Cl-].[Sr+2]	AMGRXJSJSONEEG-UHFFFAOYSA-L	Yes	NA	265.907	0
164868	1683-96-1			C12H12FN3O2	C1CN1C2=C(C(=O)C(=C(C2=O)N3CC3)F)N4CC4	PHOOFVBPSXCNTI-UHFFFAOYSA-N	No	0.1	249.091	0
40240	Cefazaflur			C13H13F3N6O4S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)CSC(F)(F)F)SC2)C(=O)O	HGXLJRWXCXSEJO-GMSGAONNSA-N	No	0.8	470.011	0
173818	Cholylglycylhistamine			C31H50N4O5	CC(CCC(=O)NCC(=O)NCCC1=CN=CN1)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C	CVPMVIIGWUJJCW-NISYCDKASA-N	No	2.8	558.378	0
9855836	Potassium sodium tartrate			C4H4KNaO6	C(C(C(=O)[O-])O)(C(=O)[O-])O.[Na+].[K+]	LJCNRYVRMXRIQR-UHFFFAOYSA-L	Yes	NA	209.954	0
165048	UNII-ZC5229R50P			C12H8N6	C1=CC(=NN=[N-])C=CC1=C2C=CC(=N[N+]#N)C=C2	XUGUHTGSMPZQIW-UHFFFAOYSA-N	No	3.7	236.081	0
21268	1'-HYDROXYSAFROLE			C10H10O3	C=CC(C1=CC2=C(C=C1)OCO2)O	VVBJNJFYBCLUAH-UHFFFAOYSA-N	No	1.9	178.063	0
5869753	3'-Hydroxyisosafrole			C10H10O3	C1OC2=C(O1)C=C(C=C2)C=CCO	JQZASRHQYJJUCE-OWOJBTEDSA-N	No	1.9	178.063	0
3084345	Escin, sodium salt			C54H84NaO23+	CC(C(C)OC(=O)C)C(=O)OCC12C3CC(C(C1O)OC2CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)(C)C.[Na+]	OJTQULAMLNBGOY-RRKCPRGASA-N	Yes	NA	1123.53	1
3029574	5-Nonanone, 2-(dimethylamino)-4,4-diphenyl-			C23H31NO	CCCCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	DUURDWSSXDZDJX-UHFFFAOYSA-N	No	4.8	337.241	0
4713212	mercapto-ethanol			C2H6OS	CC(O)S	GHKCSRZBNZQHKW-UHFFFAOYSA-N	No	0.4	78.014	0
53297327	kanamicin			C18H35N3O10	CC1C(C(CC(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)O)O	OVRAJPVCMXSZJC-RYRWEOBNSA-N	No	-5.2	453.232	0
14367217	cyanide mercury			CHgN	C(#N)[Hg]	YNZCFTWNMQAQFR-UHFFFAOYSA-N	No	NA	227.974	0
5359318	EPHEDRINE SULFATE	D04018		C20H32N2O6S	CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O	CAVQBDOACNULDN-KHFUBBAMSA-N	Yes	NA	428.198	0
102302	Medemo			C7H18NO2PS	CCOP(=O)(C)SCCN(C)C	PKDYQTANBZBIRM-UHFFFAOYSA-N	No	0.5	211.08	0
11381	3-PHENYLPHENOL	C14342		C12H10O	C1=CC=C(C=C1)C2=CC(=CC=C2)O	UBXYXCRCOKCZIT-UHFFFAOYSA-N	No	3.2	170.073	0
188233	Calcium elenolate			C22H26CaO12	CC1C(C(C(=CO1)C(=O)OC)CC(=O)[O-])C=O.CC1C(C(C(=CO1)C(=O)OC)CC(=O)[O-])C=O.[Ca+2]	LXHSHPBNTMXMPF-UHFFFAOYSA-L	Yes	NA	522.105	0
6437871	alpha-Mercapto-beta-(2-furyl)acrylic acid			C7H6O3S	C1=COC(=C1)C=C(C(=O)O)S	UTSNNYDOCFFEBQ-XQRVVYSFSA-N	No	1.3	170.004	0
21797	Pyrrolifene			C23H29NO2	CC(CN1CCCC1)C(CC2=CC=CC=C2)(C3=CC=CC=C3)OC(=O)C	XPSOFSIDLMRECY-UHFFFAOYSA-N	No	4.2	351.22	0
82195	7761-80-0			C14H11NO3	CC(=O)OC1=CC=C(C=C1)N=C2C=CC(=O)C=C2	XAFOVULQFHVXSZ-UHFFFAOYSA-N	No	1.4	241.074	0
23664	Isopaque cerebral			C19H28I3N3O9	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I.CNCC(C(C(C(CO)O)O)O)O	TXKOGNLDVKUFSI-UHFFFAOYSA-N	Yes	NA	822.896	0
15930782	chloroform acetone			C4H7Cl3O	CC(=O)C.C(Cl)(Cl)Cl	OAIVIYSBZFEOIU-UHFFFAOYSA-N	Yes	NA	175.956	0
3613359	pyrrolidinium			C4H10N+	C1CC[NH2+]C1	RWRDLPDLKQPQOW-UHFFFAOYSA-O	No	0.5	72.081	1
6436114	Clinolamide			C24H43NO	CCCCCC=CCC=CCCCCCCCC(=O)NC1CCCCC1	OFSPDNIHQQKLPZ-HZJYTTRNSA-N	No	8.1	361.334	0
137549	2-Methylbenzyl radical			C8H9	CC1=CC=CC=C1[CH2]	DTBHRRDGLARWLZ-UHFFFAOYSA-N	No	3.1	105.07	0
80082	Didodecyl succinate			C28H54O4	CCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCC	JBJMZCVEBLDYCA-UHFFFAOYSA-N	No	11	454.402	0
150869	Benzoyl L-arginine methyl ester			C14H20N4O3	COC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1	KAOMIKSYDXLMCD-NSHDSACASA-N	No	0.3	292.154	0
6950578	L-m-Tyrosine	C20807	HMDB0059720	C9H11NO3	C1=CC(=CC(=C1)O)CC(C(=O)O)N	JZKXXXDKRQWDET-QMMMGPOBSA-N	No	-2.4	181.074	0
10267199	Toxin C		HMDB0029450	C10H17N3O8	C(C(C(=O)O)NCC(C(=O)O)NCC(C(=O)O)N)C(=O)O	XFTWUNOVBCHBJR-UHFFFAOYSA-N	No	-10	307.102	0
9794203	Lanicemine			C13H14N2	C1=CC=C(C=C1)C(CC2=CC=CC=N2)N	FWUQWDCOOWEXRY-ZDUSSCGKSA-N	No	1.7	198.116	0
56589663	Nav1.7 inhibitor			C15H11Cl3FNO4S	CS(=O)(=O)NC(=O)C1=CC(=C(C=C1F)COC2=CC(=C(C=C2)Cl)Cl)Cl	VHPXWPAGHGHDCK-UHFFFAOYSA-N	No	4.2	424.946	0
164754	Enniatin B	C15740		C33H57N3O9	CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C	MIZMDSVSLSIMSC-VYLWARHZSA-N	No	6.5	639.409	0
3084092	Fusafungine			C33H57N3O9	CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C	MIZMDSVSLSIMSC-OGLSAIDSSA-N	No	6.5	639.409	0
467499	Enniatin B1			C34H59N3O9	CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C	UQCSETXJXJTMKO-HLRZJIOYSA-N	No	6.9	653.425	0
1201518	464-45-9		"HMDB0034976;HMDB0035818"	C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-QXFUBDJGSA-N	No	2.7	154.136	0
107935	Deguelin	C10417		C23H22O6	CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)C	ORDAZKGHSNRHTD-UXHICEINSA-N	No	3.7	394.142	0
16061129	9-HEPE			C20H30O3	CCC=CCC=CCC=CCC(C=CC=CCCCC(=O)O)O	OXOPDAZWPWFJEW-IMCWFPBLSA-N	No	4.5	318.219	0
21872	2-OCTYNOIC ACID			C8H12O2	CCCCCC#CC(=O)O	BQDKCWCMDBMLEH-UHFFFAOYSA-N	No	2.8	140.084	0
390986	Calcein AM	C11257		C46H46N2O23	CC(=O)OCOC(=O)CN(CC1=C(C=C2C(=C1)C3(C4=CC=CC=C4C(=O)O3)C5=CC(=C(C=C5O2)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OC(=O)C)CC(=O)OCOC(=O)C	BQRGNLJZBFXNCZ-UHFFFAOYSA-N	No	2.9	994.249	0
5359485	Alternariol	C16838	HMDB0030831	C14H10O5	CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)O)O	CEBXXEKPIIDJHL-UHFFFAOYSA-N	No	2.9	258.053	0
5360741	Alternariol monomethyl ether			C15H12O5	CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O	LCSDQFNUYFTXMT-UHFFFAOYSA-N	No	3.2	272.068	0
446124	nor-NOHA			C5H12N4O3	C(CN=C(N)NO)C(C(=O)O)N	KOBHCUDVWOTEKO-VKHMYHEASA-N	No	-4.6	176.091	0
70547	N-Acetyltryptamine			C12H14N2O	CC(=O)NCCC1=CNC2=CC=CC=C21	NVUGEQAEQJTCIX-UHFFFAOYSA-N	No	1.8	202.111	0
4715169	3-(aminomethyl)-5-methylhexanoic acid			C8H17NO2	CC(C)CC(CC(=O)O)CN	AYXYPKUFHZROOJ-UHFFFAOYSA-N	No	-1.6	159.126	0
4996382	phenylmethanaminium			C7H10N+	C1=CC=C(C=C1)C[NH3+]	WGQKYBSKWIADBV-UHFFFAOYSA-O	No	1.1	108.081	1
6850845	Aniseed			C46H50O20	CC=CC1=CC=C(C=C1)OC.CC1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O.C1=CC=C2C(=C1)C=CC(=O)O2.C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	ZESREECJGPNRQI-JNYUIMQPSA-N	Yes	NA	922.29	0
405012	1-Methyl-D-tryptophan	D10640		C12H14N2O2	CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N	ZADWXFSZEAPBJS-SNVBAGLBSA-N	No	-1.3	218.106	0
2820039	Methyl 3-(Methylsulfonamido)thiophene-2-carboxylate			C7H9NO4S2	COC(=O)C1=C(C=CS1)NS(=O)(=O)C	JDRDODRTERMXSR-UHFFFAOYSA-N	No	1.3	234.997	0
698362	1-tert-butyl-3-phenylthiourea			C11H16N2S	CC(C)(C)NC(=S)NC1=CC=CC=C1	JHMCTNQTJNGVRX-UHFFFAOYSA-N	No	2.5	208.103	0
83578	Yttrium vanadate			O4VY	[O-][V](=O)([O-])[O-].[Y+3]	QWVYNEUUYROOSZ-UHFFFAOYSA-N	Yes	NA	203.829	0
56960876	UNII-5H2DV04I6O			C28H39N3O3	CC1CN(CCN1)CC2=C(C=C(C=C2)N(C)C(=O)C3CCC(CC3)OC4=CC=CC(=C4)CO)C	XCVUPJBVKKACQB-ZMWWRJPQSA-N	No	3.3	465.299	0
123619	Etoricoxib	"C11718;D03710"	HMDB0015565	C18H15ClN2O2S	CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl	MNJVRJDLRVPLFE-UHFFFAOYSA-N	No	3.3	358.054	0
14463159	Periplocin			C36H56O13	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O	KWBPKUMWVXUSCA-AXQDKOMKSA-N	No	-0.4	696.372	0
9854489	Fluticasone furoate	D06315		C27H29F3O6S	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)F)C)F	XTULMSXFIHGYFS-VLSRWLAYSA-N	No	4.8	538.164	0
71300746	Ellipta			C53H67BrCl2N2O7	C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl.[Br-]	MDHKCIIEVIPVLU-JERHFGHZSA-M	Yes	NA	992.351	0
6440495	72698-57-8			C20H31NO7	CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]	MTHHNSCIBYQVSB-AWNIVKPZSA-N	No	0.8	397.21	0
91746717	Commodore			C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC=C(C=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C	DFVKOWFGNASVPK-BWHPXCRDSA-N	No	6.1	449.101	0
3515	guaiazulene	"C09675;D01037"	HMDB0036648	C15H18	CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C	FWKQNCXZGNBPFD-UHFFFAOYSA-N	No	4.8	198.141	0
5282281	Glyceryl arachidonate	C13857		C23H38O4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O	DCPCOKIYJYGMDN-DOFZRALJSA-N	No	5.5	378.277	0
11408688	Aripiprazole monohydrate	D10516		C23H29Cl2N3O3	C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl.O	UXQBDXJXIVDBTF-UHFFFAOYSA-N	Yes	NA	465.159	0
2799722	ANA-12			C22H21N3O3S	C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3	TUSCYCAIGRVBMD-UHFFFAOYSA-N	No	4.2	407.13	0
10305353	AYPGKF			C34H47N7O8	CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)O)N	VULJVZXXUQIUEM-OZDPOCAXSA-N	No	-2.1	681.349	0
22908568	Parylene C			C16H14Cl2	C1C(C2=CC=C(CC(C3=CC=C1C=C3)Cl)C=C2)Cl	VRBFTYUMFJWSJY-UHFFFAOYSA-N	No	4.8	276.047	0
11677589	Grapiprant	D10638		C26H29N5O3S	CCC1=NC2=C(N=C(C=C2N1C3=CC=C(C=C3)CCNC(=O)NS(=O)(=O)C4=CC=C(C=C4)C)C)C	HZVLFTCYCLXTGV-UHFFFAOYSA-N	No	4.6	491.199	0
442496	Sauroxine			C17H26N2O	CC1CC2CC3=C(CCC(=O)N3)C4(C1)C2CCCN4C	HXJHQEWSHQXRPH-KOFHJDLBSA-N	No	1.7	274.205	0
69286	Triheptanoin			C24H44O6	CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC	PJHKBYALYHRYSK-UHFFFAOYSA-N	No	7.3	428.314	0
56833311	Telratolimod			C36H59N5O2	CCCCCCCCCCCCCCCCCC(=O)NCCCCON1C(=NC2=C1C3=CC=CC=C3N=C2N)CCCC	RRTPWQXEERTRRK-UHFFFAOYSA-N	No	11.9	593.467	0
247673	THOS Streptonigrin			C28H27N5O7	CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=C(C4=NC(N=C34)(C)C)OC)O)N)C5=C(C(=C(C=C5)OC)OC)O	SQQXRXKYTKFFSM-UHFFFAOYSA-N	No	2.1	545.191	0
10955174	Patchouli alcohol			C15H26O	CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O	GGHMUJBZYLPWFD-CUZKYEQNSA-N	No	4.1	222.198	0
91457	beta-Eudesmol	C09664		C15H26O	CC12CCCC(=C)C1CC(CC2)C(C)(C)O	BOPIMTNSYWYZOC-VNHYZAJKSA-N	No	3.7	222.198	0
13739	BIS(2-HYDROXYETHYL) TEREPHTHALATE			C12H14O6	C1=CC(=CC=C1C(=O)OCCO)C(=O)OCCO	QPKOBORKPHRBPS-UHFFFAOYSA-N	No	1.7	254.079	0
656734	TRAM-34	C13784		C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CC=N4	KBFUQFVFYYBHBT-UHFFFAOYSA-N	No	5.6	344.108	0
86132	Cyproconazole	C18456		C15H18ClN3O	CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O	UFNOUKDBUJZYDE-UHFFFAOYSA-N	No	2.9	291.114	0
107901	Epoxiconazole	C11229		C17H13ClFN3O	C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl	ZMYFCFLJBGAQRS-IAGOWNOFSA-N	No	3.2	329.073	0
20345	Kinetin riboside			C15H17N5O5	C1=COC(=C1)CNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	CAGLGYNQQSIUGX-SDBHATRESA-N	No	0.2	347.123	0
121490254	UNII-O1VIU3R1NE			C200H261N69O107P20S20	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3CO)N4C=NC5=C4N=C(NC5=O)N)OP(=S)(O)OCC6C(CC(O6)N7C=C(C(=NC7=O)N)C)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O	ABASMUXUCSQFKC-PKEKLUKKSA-N	No	-10	6601.634	0
13209701	4-Ethoxy-2-methylbenzaldehyde			C10H12O2	CCOC1=CC(=C(C=C1)C=O)C	LGYXARHGMQFGTJ-UHFFFAOYSA-N	No	2.1	164.084	0
10558114	Yunnaneic acid B			C54H46O25	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC3C(C(C2C(=O)C34OC5(C6C=C(C(C5(O4)O)C(C6C7=CC(=C(C=C7)O)O)C(=O)O)C=CC(=O)OC(CC8=CC(=C(C=C8)O)O)C(=O)O)O)C(=O)O)C9=CC(=C(C=C9)O)O)O)O	UYOUXKDGHGVDEM-IHCLBPEESA-N	No	1.6	1094.233	0
10199	isoindolin-1-one			C8H7NO	C1C2=CC=CC=C2C(=O)N1	PXZQEOJJUGGUIB-UHFFFAOYSA-N	No	0.8	133.053	0
19829	3,4-dihydroxy-5-methoxybenzoic acid	C05616		C8H8O5	COC1=CC(=CC(=C1O)O)C(=O)O	KWCCUYSXAYTNKA-UHFFFAOYSA-N	No	0.7	184.037	0
27461	15708-41-5	D07145		C10H12FeN2NaO8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Fe+3]	MKWYFZFMAMBPQK-UHFFFAOYSA-J	Yes	NA	366.984	0
6918155	Ciclesonide	D01703		C32H44O7	CC(C)C(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)OC(O2)C6CCCCC6	LUKZNWIVRBCLON-GXOBDPJESA-N	No	5.3	540.309	0
9795739	PRIDOPIDINE	D09953		C15H23NO2S	CCCN1CCC(CC1)C2=CC(=CC=C2)S(=O)(=O)C	YGKUEOZJFIXDGI-UHFFFAOYSA-N	No	2.6	281.145	0
9930049	Vernakalant			C20H31NO4	COC1=C(C=C(C=C1)CCOC2CCCCC2N3CCC(C3)O)OC	VBHQKCBVWWUUKN-KZNAEPCWSA-N	No	2.9	349.225	0
24193	TiCl4			Cl4Ti	Cl[Ti](Cl)(Cl)Cl	XJDNKRIXUMDJCW-UHFFFAOYSA-J	No	NA	189.82	0
19700	Brilliant Blue FCF	C19352		C37H34N2Na2O9S3	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+]	SGHZXLIDFTYFHQ-UHFFFAOYSA-L	Yes	NA	792.122	0
18818	SABINENE	C16777		C10H16	CC(C)C12CCC(=C)C1C2	NDVASEGYNIMXJL-UHFFFAOYSA-N	No	3.1	136.125	0
10360513	1,6-O,O-diacetylbritannilactone			C19H26O6	CC1=C(C(C2C(C1)OC(=O)C2=C)OC(=O)C)C(C)CCCOC(=O)C	MVCCWTMPDBIKCJ-IMKJFWDFSA-N	No	1.9	350.173	0
91932556	Etafilcon A			C28H41NaO11	CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C.CC(=C)C(=O)[O-].CC(=C)C(=O)OCCO.[Na+]	NLAIHECABDOZBR-UHFFFAOYSA-M	Yes	NA	576.255	0
3057363	H 272			C14H21Cl2NO	CCCC(C1=CC=C(C=C1)Cl)N2CCOCC2.Cl	SEUCFKDKFDESJG-UHFFFAOYSA-N	Yes	NA	289.1	0
87087733	methyl ether methacrylate			C9H18O3	CCOCC.CC(=C)C(=O)OC	DUDCYUDPBRJVLG-UHFFFAOYSA-N	Yes	NA	174.126	0
5280448	Calycosin	C01562		C16H12O5	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O	ZZAJQOPSWWVMBI-UHFFFAOYSA-N	No	2.4	284.068	0
70164	Methyl syringate			C10H12O5	COC1=CC(=CC(=C1O)OC)C(=O)OC	ZMXJAEGJWHJMGX-UHFFFAOYSA-N	No	1.4	212.068	0
9845918	CHEMBL418144			C20H27N3O8	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)OCC1=CC=CC=C1	ZEQLKYSQIAZNOS-NOLJZWGESA-N	No	1	437.18	0
16150917	cucurbit[10]uril			C60H60N40O20	C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C%18N(C5=O)CN5C%19C%20N(C5=O)CN5C%21C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N%20CN%21C1=O	AJJRSBHJPIUSSF-UHFFFAOYSA-N	No	-11.4	1660.491	0
24619	CALCIUM IODATE			CaI2O6	[O-]I(=O)=O.[O-]I(=O)=O.[Ca+2]	UHWJJLGTKIWIJO-UHFFFAOYSA-L	Yes	NA	389.741	0
76070894	LX-2761			C32H47N3O6S	CC1=C(C=C(C=C1)C2C(C(C(C(O2)SC)O)O)O)CC3=CC=C(C=C3)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C	BNPZTRDIESRGTC-IXYVTWBDSA-N	No	2.5	601.319	0
31211	ZINGERONE	C17497	HMDB0032590	C11H14O3	CC(=O)CCC1=CC(=C(C=C1)O)OC	OJYLAHXKWMRDGS-UHFFFAOYSA-N	No	0.8	194.094	0
3081257	Peptide 78			C62H107N23O21S	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(C(C)O)N	BNIFSVVAHBLNTN-XKKUQSFHSA-N	No	-15	1541.773	0
23247445	6OH-BDE47			C12H5Br4O2-	C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2[O-])Br)Br	SNCQITRZEBFIRW-UHFFFAOYSA-M	No	6.5	500.698	-1
62648	Ammonium persulfate			H8N2O8S2	[NH4+].[NH4+].[O-]S(=O)(=O)OOS(=O)(=O)[O-]	ROOXNKNUYICQNP-UHFFFAOYSA-N	Yes	NA	227.972	0
60205144	phosphine hydrochloride			ClH4P	P.Cl	REJGOFYVRVIODZ-UHFFFAOYSA-N	Yes	NA	69.974	0
129854119	1-stearyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine			C45H80NO7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)C=CC=CC=CC=CC=CC=CCCCCCCCCC	VJHOKAXCIJJGQL-USYZEHPZSA-N	No	12.7	777.567	0
71600085	Uproleselan			C60H109N3O27	CCC1CC(CC(C1OC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)O)NC(=O)C)C(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC	LYSYOXNOOPBOSC-NGSKMYNLSA-N	No	-2	1303.725	0
54669584	Piperacilloic Acid			C23H29N5O8S	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)O	OKSUEATVFIVTFV-WBTNSWJXSA-N	No	-1.3	535.174	0
22084904	357400-13-6			C30H40Cl2FN3O2	CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F.Cl.Cl	BCCQNBXHUMKLFW-HNQRYHMESA-N	Yes	NA	563.248	0
9957280	UNII-MET7ZRB8Y7			C30H38FN3O2	CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F	VHHVPDKNKPNKHY-JDXGNMNLSA-N	No	6.3	491.295	0
46186046	SCHEMBL15501011			C18H34O3	CCCCCC=CCC(CCCCCCCCC(=O)O)O	WVYIZGMCLSGZGG-FLIBITNWSA-N	No	5.7	298.251	0
5282226	Travoprost	D01964	HMDB0014432	C26H35F3O6	CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O)O	MKPLKVHSHYCHOC-AHTXBMBWSA-N	No	4.1	500.239	0
173411	Polyquad			C22H48Cl3N3O6	C[N+](C)(CC=CC[N+](CCO)(CCO)CCO)CC=CC[N+](CCO)(CCO)CCO.[Cl-].[Cl-].[Cl-]	OTIWYSKRSMXGNK-UHFFFAOYSA-K	Yes	NA	555.261	0
3084155	Silver vanadium trioxide			AgO3V	[O-][V](=O)=O.[Ag+]	RAVDHKVWJUPFPT-UHFFFAOYSA-N	Yes	NA	205.834	0
5281071	Olopatadine	"C07789;D08293"	HMDB0014906	C21H23NO3	CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O	JBIMVDZLSHOPLA-LSCVHKIXSA-N	No	1.5	337.168	0
6425	PINACOL			C6H14O2	CC(C)(C(C)(C)O)O	IVDFJHOHABJVEH-UHFFFAOYSA-N	No	0.1	118.099	0
44577222	vanilloloside		HMDB0032013	C14H20O8	COC1=C(C=CC(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O	SIMPNXWTAVEOTO-RKQHYHRCSA-N	No	-1.9	316.116	0
11874	2,3,4-TRIHYDROXYBENZOIC ACID		HMDB0059964	C7H6O5	C1=CC(=C(C(=C1C(=O)O)O)O)O	BRRSNXCXLSVPFC-UHFFFAOYSA-N	No	1.1	170.022	0
3083688	Vanilloylglycine		HMDB0060026	C10H11NO5	COC1=C(C=CC(=C1)C(=O)NCC(=O)O)O	LOODYTDRRBLQNH-UHFFFAOYSA-N	No	0.8	225.064	0
902	4-acetamido-2-aminobutanoic acid			C6H12N2O3	CC(=O)NCCC(C(=O)O)N	YLZRFVZUZIJABA-UHFFFAOYSA-N	No	-4.4	160.085	0
818159	3-Hydroxyquinolin-2(1h)-One			C9H7NO2	C1=CC=C2C(=C1)C=C(C(=O)N2)O	BERPCVULMUPOER-UHFFFAOYSA-N	No	1.2	161.048	0
54677946	Laquinimod			C19H17ClN2O3	CCN(C1=CC=CC=C1)C(=O)C2=C(C3=C(C=CC=C3Cl)N(C2=O)C)O	GKWPCEFFIHSJOE-UHFFFAOYSA-N	No	3.7	356.093	0
54682876	Tasquinimod			C20H17F3N2O4	CN1C2=C(C(=CC=C2)OC)C(=C(C1=O)C(=O)N(C)C3=CC=C(C=C3)C(F)(F)F)O	ONDYALNGTUAJDX-UHFFFAOYSA-N	No	3.5	406.114	0
2726045	STAT5 Inhibitor			C16H11N3O3	C1=CC=C2C(=C1)C(=O)C(=CO2)C=NNC(=O)C3=CN=CC=C3	DAVIKTBRCQWOGT-UHFFFAOYSA-N	No	1.6	293.08	0
11374217	SHA 68			C26H24FN3O3	C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5	SFRQIPRTNYHJHP-UHFFFAOYSA-N	No	3.7	445.18	0
71587953	Tenapanor			C50H66Cl4N8O10S2	CN1CC(C2=CC(=CC(=C2C1)Cl)Cl)C3=CC(=CC=C3)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)C4=CC=CC(=C4)C5CN(CC6=C(C=C(C=C56)Cl)Cl)C	DNHPDWGIXIMXSA-CXNSMIOJSA-N	No	5.1	1144.307	0
73498	Panaxadiol			C30H52O3	CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C	PVLHOJXLNBFHDX-XHJPDDKBSA-N	No	6.9	460.392	0
44185871	PSB 603			C24H25ClN6O4S	CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)C5=CC=C(C=C5)Cl	OVHCTHHFOHMNFV-UHFFFAOYSA-N	No	3.4	528.135	0
639665	Xanthohumol	C16417	HMDB0037479	C21H22O5	CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C	ORXQGKIUCDPEAJ-YRNVUSSQSA-N	No	5.1	354.147	0
480764	8-Prenylnaringenin	C18023		C20H20O5	CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)O)C	LPEPZZAVFJPLNZ-SFHVURJKSA-N	No	4.3	340.131	0
6433	Sulfonethylmethane			C8H18O4S2	CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC	LKACJLUUJRMGFK-UHFFFAOYSA-N	No	1	242.065	0
86596484	Myristic acid palmitic acid			C30H60O4	CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O	HSNNVKUBZQTSQA-UHFFFAOYSA-N	Yes	NA	484.449	0
13619	2,3,5-TRICHLOROPHENOL			C6H3Cl3O	C1=C(C=C(C(=C1Cl)Cl)O)Cl	WWGQHTJIFOQAOC-UHFFFAOYSA-N	No	3.6	195.925	0
11953835	S-(2-Methylpropanoyl)-dihydrolipoamide	C04424	HMDB0006868	C12H23NO2S2	CC(C)C(=O)SCCC(CCCCC(=O)N)S	UEFURMXXHJCLJP-UHFFFAOYSA-N	No	2.3	277.117	0
25078121	Cerebellin			C69H113N23O23	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(CO)N	ADHFFUOAOLWHGU-JPDUFPOXSA-N	No	-11.3	1631.838	0
134801	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-NGPKLKSDSA-N	No	4.4	490.366	0
9859632	4-Chlorokynurenine			C10H11ClN2O3	C1=CC(=C(C=C1Cl)N)C(=O)CC(C(=O)O)N	HQLHZNDJQSRKDT-QMMMGPOBSA-N	No	-1.6	242.046	0
1884	7-Chlorokynurenic acid			C10H6ClNO3	C1=CC2=C(C=C1Cl)NC(=CC2=O)C(=O)O	UAWVRVFHMOSAPU-UHFFFAOYSA-N	No	1.9	223.004	0
173480	75802-84-5			C10H11ClN2O3	C1=CC(=C(C=C1Cl)N)C(=O)CC(C(=O)O)N	HQLHZNDJQSRKDT-UHFFFAOYSA-N	No	-1.6	242.046	0
16760566	mntbap			C48H28ClMnN4O8	C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C(=O)O)[N-]3)C(=O)O.[Cl-].[Mn+3]	XHVDAQLNUQLQKW-UHFFFAOYSA-K	Yes	NA	878.098	0
14655551	Oroxyloside		HMDB0128601	C22H20O11	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	QXIPXNZUEQYPLZ-UHFFFAOYSA-N	No	1.4	460.101	0
12921	STERCULIC ACID	C08366		C19H34O2	CCCCCCCCC1=C(C1)CCCCCCCC(=O)O	PQRKPYLNZGDCFH-UHFFFAOYSA-N	No	5.8	294.256	0
5314	succinylcholine	C07546	HMDB0014347	C14H30N2O4+2	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	AXOIZCJOOAYSMI-UHFFFAOYSA-N	No	0.6	290.221	2
4806	phthalylsulfathiazole	"C07659;D02440"		C17H13N3O5S2	C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O	PBMSWVPMRUJMPE-UHFFFAOYSA-N	No	1.1	403.03	0
5281397	Synaptolepis factor K1	C09192		C36H54O8	CC1CC2(C3C4C15C6C(CCCCCCCCCCCCCC=CC(O3)(O2)O5)C(C(=O)C6(C(C7(C4O7)CO)O)O)C)C(=C)C	WMCDWPXXDIUVBI-VUJIPGEVSA-N	No	7.2	614.382	0
11185111	Tetracaine N-Oxide			C15H24N2O3	CCCCNC1=CC=C(C=C1)C(=O)OCC[N+](C)(C)[O-]	VGCNHTQKPJXAHJ-UHFFFAOYSA-N	No	3.2	280.179	0
5864	TETRAHYDROCORTISOL	C05472		C21H34O5	CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O	AODPIQQILQLWGS-GXBDJPPSSA-N	No	2.5	366.241	0
632	THDPA		HMDB0012289	C7H9NO4	C1CC(N=C(C1)C(=O)O)C(=O)O	CXMBCXQHOXUCEO-UHFFFAOYSA-N	No	-0.2	171.053	0
54688688	Tetronasin			C35H54O8	CC1CCCC(C1C(C)C(=C2C(=O)COC2=O)O)C=C(CO)C3C(CCC(O3)C=CC(C)C4C(CC(O4)C(C)OC)C)C	XZJAKURZQBNKKX-QFQDJZPHSA-N	No	6.8	602.382	0
10851	TRILAURIN		HMDB0011188	C39H74O6	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	VMPHSYLJUKZBJJ-UHFFFAOYSA-N	No	15.4	638.549	0
11148	TRIMYRISTIN		HMDB0042061	C45H86O6	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	DUXYWXYOBMKGIN-UHFFFAOYSA-N	No	18.7	722.642	0
131755063	Tracylglycerol(16:0/22:0/16:1)		HMDB0043975	C57H108O6	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCC	VQWFQOJRISNWCH-WTNBXCFCSA-N	No	24.3	888.815	0
131763108	Tracylglycerol(18:2/15:0/18:4)		HMDB0052420	C54H92O6	CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCC=CCC=CCC=CCC=CCC	HCPYIWIUOSHDMO-JHRMLMOASA-N	No	19	836.689	0
131763480	TG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0052829	C65H98O6	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	NVRVRYSEUZDNFH-TZSIVWBQSA-N	No	19.5	974.736	0
56936429	TG(54:12)		HMDB0055501	C57H86O6	CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC	KRDAECBJYSCYFZ-ZHKGMDDBSA-N	No	16.2	866.642	0
131761065	Tracylglycerol(20:1/14:0/18:4)		HMDB0050313	C55H96O6	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCC=CCC=CCC=CCC=CCC	LSFAIOBGARHDLM-UMBRLWILSA-N	No	20.2	852.721	0
131765232	Tracylglycerol(22:4/16:0/18:3)		HMDB0054660	C59H100O6	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	KVBJLNRXRADIIA-ZWGHWCGRSA-N	No	21	904.752	0
131758001	Tracylglycerol(24:0/24:0/18:2)		HMDB0047158	C69H130O6	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC	SNATWUDOCLSKEY-JAZZLXDUSA-N	No	30.1	1054.987	0
442554	Thiobinupharidine	C09990		C30H42N2O2S	CC1CCC(N2C1CCC3(C2)CC4(CCC5C(CCC(N5C4)C6=COC=C6)C)SC3)C7=COC=C7	WBMOHCBEBDKSBI-JYZUVFRYSA-N	No	5.9	494.297	0
52931331	Thornasterol A			C27H44O4	CC(C)CC(=O)CC(C)(C1CCC2C1(CC=C3C2CC(C4C3(CCC(C4)O)C)O)C)O	VPOAVTZKTUOUHN-GUKQNFHTSA-N	No	3.6	432.324	0
24287	Tin tetrachloride		HMDB0036546	Cl4Sn	Cl[Sn](Cl)(Cl)Cl	HPGGPRDJHPYFRM-UHFFFAOYSA-J	No	NA	261.775	0
45357453	Tridecanoylglycine		HMDB0013317	C15H29NO3	CCCCCCCCCCCCC(=O)NCC(=O)O	BTHNNPTZHGZNAO-UHFFFAOYSA-N	No	4.8	271.215	0
20057315	Trihexosylceramide (d18:1/16:0)		HMDB0004879	C52H97NO18	CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	MGOOTGNGBOPVIV-ORIPQNMZSA-N	No	7	1023.671	0
5578	trimethoprim	"C01965;D00145"	HMDB0014583	C14H18N4O3	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	IEDVJHCEMCRBQM-UHFFFAOYSA-N	No	0.9	290.138	0
5583	trimetrexate	"C11154;D06238"	HMDB0015288	C19H23N5O3	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC	NOYPYLRCIDNJJB-UHFFFAOYSA-N	No	2.5	369.18	0
15670672	TROGLITAZONE GLUCURONIDE			C30H35NO11S	CC1=C2C(=C(C(=C1C)OC3C(C(C(C(O3)C(=O)O)O)O)O)C)CCC(O2)(C)COC4=CC=C(C=C4)CC5C(=O)NC(=O)S5	NUTWTXPQUHCSIQ-UDHKOBQGSA-N	No	3.5	617.193	0
8424	Tropine	"C00729;C02066"		C8H15NO	CN1C2CCC1CC(C2)O	CYHOMWAPJJPNMW-UHFFFAOYSA-N	No	0.8	141.115	0
6000	tubocurarine	C07547	HMDB0015330	C37H41N2O6+	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC	JFJZZMVDLULRGK-URLMMPGGSA-O	No	6	609.296	1
22833558	Ubiquinol 8			C49H78O4	CC1=C(C(C(=C(C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	FLVUMORHBJZINO-SGHXUWJISA-N	No	13.7	730.59	0
9962735	ubiquinol		HMDB0013111	C59H92O4	CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	QNTNKSLOFHEFPK-UPTCCGCDSA-N	No	20.2	864.7	0
17756767	UDP-L-Ara4O	C16155		C14H20N2O16P2	C1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O	URJZIQLTPCJVMW-QNSCKLTRSA-N	No	-6.1	534.029	0
23724477	UDP-N-acetyl-D-galactosamine 4,6-bissulfate	C04589		C17H27N3O23P2S2	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O	LPADIYKTUSHKJJ-ACMLXWNCSA-N	No	-8	766.995	0
5280604	UndPP		HMDB0001469	C55H92O7P2	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C)C)C)C	NTXGVHCCXVHYCL-RDQGWRCRSA-N	No	17.4	926.632	0
5658	veratrine			C32H49NO9	CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C	DBUCFOVFALNEOO-UHFFFAOYSA-N	No	0.6	591.341	0
5281508	VERNOLIDE	C09583		C19H22O7	CC(=C)C(=O)OC1CC23C(O2)CCC(=CC4C1C(=C)C(=O)O4)COC3O	ZGXVZQZFVYSUDU-ULYHCOEVSA-N	No	0.9	362.137	0
5280788	zeta-Carotene	C05430	HMDB0036927	C40H60	CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C	BIWLELKAFXRPDE-WTXAYMOSSA-N	No	15.5	540.47	0
193354	Cbz-gplgp	C03183		C28H39N5O8	CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)O)NC(=O)C2CCCN2C(=O)CNC(=O)OCC3=CC=CC=C3	DGRDYZZPQWDRBB-FKBYEOEOSA-N	No	1.5	573.28	0
44256606	1-(10-methylhexadecanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine			C45H86NO6P	CCCCCCC(C)CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4	RUDBJYGESDFYQH-RCDQLJJXSA-N	No	13.8	767.619	0
42607348	1-(O-alpha-D-glucopyranosyl)-(1,3R,25S,27R)-octacosanetetrol			C34H68O9	CC(CC(CCCCCCCCCCCCCCCCCCCCCC(CCOC1C(C(C(C(O1)CO)O)O)O)O)O)O	YTSUVFCOVQACBU-ASENLBAISA-N	No	7.8	620.486	0
5356421	12(13)-EpOME		HMDB0004702	C18H32O3	CCCCCC1C(O1)CC=CCCCCCCCC(=O)O	CCPPLLJZDQAOHD-FLIBITNWSA-N	No	5.6	296.235	0
44263361	LMST05010036			C25H40O9	CC12CCC(CC1CCC3C2C(CC4(C3CCC4O)C)O)OC5C(C(C(C(O5)C(=O)O)O)O)O	OGXFAGFSKKOOPU-ACHUJRBVSA-N	No	1.7	484.267	0
44263344	18-oxocortisol		HMDB0000332	C21H28O6	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C=O)O	XUQWWIFROYJHCU-FJNAKSJRSA-N	No	0.2	376.189	0
42607338	1-O-alpha-D-glucopyranosyl-(2-hexadecanoyloxy)-eicosan-1-ol			C42H82O8	CCCCCCCCCCCCCCCCCCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC	UYWVHVKHISMCFK-NKXYKAQSSA-N	No	14.6	714.601	0
5284307	24-Nor-5beta-chol-22-ene-3alpha,7alpha,12alpha-triol			C23H38O3	CC(C=C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	VLJOAPYLXOBUNB-ZTSBSJDLSA-N	No	4.4	362.282	0
9547284	(5Z,7E)-(3S)-26,26,26-trifluoro-27-nor-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol			C26H39F3O2	CC(CCCC(C(F)(F)F)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QZGLVEKNRHZOIB-PXKDVQFDSA-N	No	6.7	440.29	0
44256513	3,7,11,15,18,22,26,30-Octamethyldotriacontane-1,32-diol			C40H82O2	CC(CCCC(C)CCCC(C)CCO)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO	YIAFMQBFTHBWLC-ZTVUVNAISA-N	No	16.8	594.631	0
52931481	3-O-(Rhaa1-2(Glcb1-4)Glcb)-(25R)-spirost-5en-3beta-ol			C46H76O17	CCC1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC8(CCC(CO8)C)C	MYDZGGSYTCKYCZ-PHDGHQQXSA-N	No	1.5	900.508	0
5280732	(2E,4Z,7S)-7-amino-5-formyl-2-hydroxyocta-2,4-dienedioic acid			C9H11NO6	C(C(C(=O)O)N)C(=CO)C=CC(=O)C(=O)O	BHPUNZCEYTVDTI-OMQYJPGKSA-N	No	-2.9	229.059	0
11953987	Avermectin A2a	C11976		C49H76O15	CCC(C)C1C(C(CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)O)C	JVGWUGTWQIAGHJ-DFAYUBCLSA-N	No	3.7	904.518	0
52931111	C16 Sphinganine-1-phosphate			C16H36NO5P	CCCCCCCCCCCCCC(C(COP(=O)(O)O)N)O	CZIKRZNENJXZEE-JKSUJKDBSA-N	No	1.3	353.233	0
24779578	SulfoHexCer(d34:1)		HMDB0012313	C40H77NO11S	CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O	CJGVDSGIQZDLDO-BMYWYRRPSA-N	No	10.9	779.522	0
24779579	(3'-sulfo)Galbeta-Cer(d18:1/16:0(2OH))			C40H77NO12S	CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O)O	RJBWNINOBUDIFT-XTEWRJPMSA-N	No	10.2	795.517	0
24779581	N-(2-hydroxy-eicosanoyl)-1-beta-(3'-sulfo)-glucosyl-sphing-4-enine			C44H85NO12S	CCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O)O	BSPHGAPKLMNQGB-PIWARLTLSA-N	No	12.3	851.579	0
24779582	(3'-sulfo)Galbeta-Cer(d18:1/22:0)		HMDB0012316	C46H89NO11S	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O	UAKYQMHTPLVMJD-GJOJTGTQSA-N	No	14.1	863.616	0
24779587	SulfoHexCer(d42:2)		HMDB0012318	C48H91NO11S	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	ZZQWQNAZXFNSEP-YEWIENRVSA-N	No	14.3	889.631	0
70698957	Cer(d14:1(4E)/22:0(2OH))			C36H71NO4	CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CCCCCCCCCC)O)O	YJJWDRMSMWBUDF-LVTSMTQESA-N	No	13.2	581.538	0
70698934	Cer(d15:1/20:0)			C35H69NO3	CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCC)O	SLZWCRVFSKONQF-QKSCFGQVSA-N	No	13.4	551.528	0
11273482	Cer(d16:1/23:0)			C39H77NO3	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCC)O	WYSRACVJQVNCRW-PQPBPFPMSA-N	No	15.6	607.59	0
5283576	N-(15Z-tetracosenoyl)-sphinganine		HMDB0011769	C42H83NO3	CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	YUULKFVZRXQHPM-ATHUGRIKSA-N	No	16.8	649.637	0
52931123	Cer(d18:2/22:0)			C40H77NO3	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCC=CCCC)O	HILTUFAERVOALR-MQXYEJFFSA-N	No	15.2	619.59	0
52931124	N-(tricosanoyl)-4E,14Z-sphingadienine			C41H79NO3	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCC=CCCC)O	ZMECGTOWDUDJOX-YOFLLLADSA-N	No	15.7	633.606	0
70678878	Cer(t18:0/16:0(2OH))			C34H69NO5	CCCCCCCCCCCCCCC(C(C(CO)NC(=O)C(CCCCCCCCCCCCCC)O)O)O	RHIXBFQKTNYVCX-KHDKDNTOSA-N	No	11.5	571.518	0
44625889	Ceramide AP			C36H73NO5	CCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O	BBAFBDLICMHBNU-MFZOPHKMSA-N	No	12.6	599.549	0
70678864	Cer(t18:0/20:0(2OH))			C38H77NO5	CCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O	RYCCNLKFNBMCIU-FXKDJHKMSA-N	No	13.7	627.58	0
5283586	CerP(d18:1/24:1(15Z))		HMDB0010705	C42H82NO6P	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	RURFWJXZZZCIOZ-KPEYJIHVSA-N	No	15.2	727.588	0
440686	Chenodeoxyglycocholate			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-DEZIUZKFSA-N	No	4.3	449.314	0
52929774	CHEBI:62863			C45H82O15P2	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O)O)O	LNDZCACUIYQVRO-XWAAZOOPSA-N	No	9.2	924.513	0
9547188	CL(1'-[22:1(13Z)/22:1(13Z)],3'-[22:1(13Z)/14:1(9Z)])[rac]			C89H166O17P2	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCC)O)OC(=O)CCCCCCCCCCCC=CCCCCCCCC	GFRCOIQJEYHQID-VIPLGEKESA-N	No	31.1	1569.16	0
10211920	(2R,6R,2'R,6'R)-2,2-bis(4-hydroxy-3-methyl- 2-butenyl)-epsilon,epsilon-carotene			C50H72	CC1=CCC(C(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCC(C2(C)C)CC=C(C)C)C)C)C)(C)C)CC=C(C)C	NTGKQTNJZISUML-AEHCAHAESA-N	No	17	672.563	0
56936344	1-tridecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol			C38H62O5	CCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	FKHXHRLBMNWEKS-LXLIUTNNSA-N	No	11.5	598.46	0
9543799	1-(9Z,12Z-heptadecadienoyl)-2-docosanoyl-sn-glycerol			C42H78O5	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCC	ORWBMUJJLVCRNX-YASDLJLBSA-N	No	16.2	662.585	0
9543731	1-octadecanoyl-2-nonadecanoyl-sn-glycerol		HMDB0093957	C40H78O5	CCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC	RBLCJWPXBVOKTA-LHEWISCISA-N	No	16.7	638.585	0
9543773	1-nonadecanoyl-2-eicosanoyl-sn-glycerol		HMDB0094081	C42H82O5	CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC	WOYQNYWDHIPWIB-FAIXQHPJSA-N	No	17.8	666.616	0
73242190	LMGP15010001			C63H118N2O35P2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COP(=O)(O)OCCN)O)O)O)O)O)O)O)N)O)O)O)O)OC(=O)CCCCCCCCCCCCC	AZDDEDJBYMXLTM-KJFNDENTSA-N	No	-6.3	1524.699	0
2733487	fumonisin b1			C34H59NO15	CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	UVBUBMSSQKOIBE-DSLOAKGESA-N	No	-0.5	721.388	0
44256997	Malvidin 3-(6''-p-coumarylglucoside)-5-dimalonylglucoside			C44H45O25+	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O	WLRHEJRFVKWTOH-DBMRJGQUSA-O	No	NA	973.225	1
52922091	MGDG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))			C47H74O10	CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	WUHLDGKUYJARLK-YJRWXVSUSA-N	No	9.7	798.528	0
42608339	N-(tetradecanoyl)-deoxysphing-4-enine-1-sulfonate			C32H63NO5S	CCCCCCCCCCCCCC=CC(C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCC)O	ZDDRTKNXOLODNW-JHRQRACZSA-N	No	11.4	573.443	0
52931240	N-palmitoyl-D-sphingosyl-1-(2-aminoethyl)phosphonate			C36H73N2O5P	CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(CCN)O)C(C=CCCCCCCCCCCCCC)O	LGELCIQGWFLHHI-WSYRTZMQSA-N	No	9	644.526	0
52929756	1-(9Z,12Z-heptadecadienoyl)-glycero-3-phosphate			C20H37O7P	CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O	BZKPZZCBZNVVMB-REFGTHLASA-N	No	4	420.228	0
52929175	PA(20:2(11Z,14Z)/22:0)		HMDB0115551	C45H85O8P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)O	IYVWUDABTOAHMQ-RNLCRUPCSA-N	No	16.7	784.598	0
52929315	PA(22:0/22:2(13Z,16Z))		HMDB0115262	C47H89O8P	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	QNEQLPQRILTRGB-FSZLMONYSA-N	No	17.8	812.63	0
52929345	PA(22:1(11Z)/22:2(13Z,16Z))			C47H87O8P	CCCCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC	NVTMJZUBJMUXTG-OAPRTTEVSA-N	No	16.9	810.614	0
52929763	1-(13Z,16Z-docosadienoyl)-glycero-3-phosphate		HMDB0062306	C25H47O7P	CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	GFXKNONHFFXXOL-XBJNFHHOSA-N	No	6.7	490.306	0
52929633	PA(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C45H79O7P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	NLKRKDZDKRZFRB-MACLQNLPSA-N	No	14.6	762.556	0
52929740	PA(P-20:0/22:4(7Z,10Z,13Z,16Z))			C45H81O7P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)O)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	RLYSMZKMLSAVDA-YNURERCLSA-N	No	15.9	764.572	0
53478607	PC(14:0/20:4(8Z,11Z,14Z,17Z))		HMDB0007884	C42H76NO8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC	BXZPYXMUABUWBT-JAHIUHDMSA-N	No	11.5	753.531	0
53478727	PC(18:1(11Z)/18:3(9Z,12Z,15Z))		HMDB0008074	C44H80NO8P	CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC	DPEYXLDDNACOGV-ANVMUZGGSA-N	No	12.4	781.562	0
53478735	PC(18:1(11Z)/20:2(11Z,14Z))		HMDB0008078	C46H86NO8P	CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC	MLMXSUWPTPCRLG-HYYWERRFSA-N	No	14.2	811.609	0
53479125	PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z))		HMDB0008498	C46H80NO8P	CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	KAAXHFGQTWYDKM-PDYZRCSUSA-N	No	12.1	805.562	0
52924196	PE(15:1(9Z)/20:0)			C40H78NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OCCN	CKMSRZQDOZNQNS-PKANKXGDSA-N	No	11	731.547	0
9547071	LysoPE(18:1/0:0)		HMDB0011506	C23H46NO7P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	PYVRVRFVLRNJLY-MZMPXXGTSA-N	No	2.5	479.301	0
52924405	PE(18:3(6Z,9Z,12Z)/21:0)			C44H82NO8P	CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN	WTVPIEBDXDLBLZ-XLZAQUBQSA-N	No	11.7	783.578	0
52925147	1-nonadecanoyl-glycero-3-phosphoethanolamine			C24H50NO7P	CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	GEWUBFCXNZWHKH-HSZRJFAPSA-N	No	4	495.332	0
52925138	1-(9Z-nonadecenoyl)-glycero-3-phosphoethanolamine			C24H48NO7P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	QXOXODCLNBXHKD-ZXEGGCGDSA-N	No	3.1	493.317	0
52924657	PE(20:4(5Z,8Z,11Z,14Z)/21:0)			C46H84NO8P	CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN	ICKAWVOMHYMWSA-NVLVQBONSA-N	No	12.1	809.593	0
52924696	PE(21:0/16:1(9Z))			C42H82NO8P	CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC	JKXFBHWSAMMVLH-HDIMKZOVSA-N	No	12	759.578	0
52929788	PE(P-18:1(9Z)/20:4(5Z,8Z,10E,14Z)(12OH[S]))			C43H76NO8P	CCCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CC=CC(CC=CCCCCC)O	CCKPBQIDBAGJEM-YLQXPMJTSA-N	No	9	765.531	0
52922015	Pentacosanyl palmitoleate			C41H80O2	CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCC	WOWHRLSWIUFSKZ-PEZBUJJGSA-N	No	19.1	604.616	0
52926309	PG(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0116613	C48H75O10P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	OJQXZYUQNOHGMR-DTAASTIRSA-N	No	10.4	842.51	0
5283077	Pgf2alpha isopropyl ester			C23H40O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)OC(C)C)O)O)O	FPABVZYYTCHNMK-YNRDDPJXSA-N	No	3.8	396.288	0
161591	Chaetocin			C30H28N6O6S4	CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C	PZPPOCZWRGNKIR-UHFFFAOYSA-N	No	2	696.095	0
122325	11-cis-Octadecenoic acid			C18H34O2	CCCCCCC=CCCCCCCCCCC(=O)O	UWHZIFQPPBDJPM-UHFFFAOYSA-N	No	6.5	282.256	0
122173812	Albiglutide			C148H223N39O46	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC6=CNC=N6)N	OGWAVGNOAMXIIM-VTAHJYCESA-N	No	-14	3283.634	0
69892	1-Benzoylpiperidine			C12H15NO	C1CCN(CC1)C(=O)C2=CC=CC=C2	YXTROGRGRSPWKL-UHFFFAOYSA-N	No	2.2	189.115	0
13018735	N-Formyl-1-hydroxy-13-dihydrodaunomycin			C28H31NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)O)OC)O)(C(C)O)O)NC=O)O	MJZPYMZHBBNILO-CBBPKGEWSA-N	No	1.7	573.185	0
50914062	Delgocitinib	D11046		C16H18N6O	CC1CN(C12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N	LOWWYYZBZNSPDT-ZBEGNZNMSA-N	No	1.1	310.154	0
53315878	UNC0642			C29H44F2N6O2	CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)N5CCC(CC5)(F)F	RNAMYOYQYRYFQY-UHFFFAOYSA-N	No	5.7	546.349	0
57404063	AKB-48			C23H31N3O	CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC34CC5CC(C3)CC(C5)C4	UCTCCIPCJZKWEZ-UHFFFAOYSA-N	No	5.6	365.247	0
71604304	1400742-17-7			C23H22N2O2	CCCCCN1C=C(C2=CC=CC=C21)C(=O)OC3=CC=CC4=C3N=CC=C4	ZAVGICCEAOUWFM-UHFFFAOYSA-N	No	5.4	358.168	0
125181404	1971007-95-0			C23H32N2O3	CC(C)(C)C(C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CC3CCCCC3	SRJKCVHWIDFUBO-HXUWFJFHSA-N	No	5.3	384.241	0
71711120	1400742-42-8			C25H24N2O2	C1CCC(CC1)CN2C=C(C3=CC=CC=C32)C(=O)OC4=CC=CC5=C4N=CC=C5	RHYGTJXOHOGQGI-UHFFFAOYSA-N	No	6	384.184	0
16219651	Morin hydrate			C15H12O8	C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O.O	MYUBTSPIIFYCIU-UHFFFAOYSA-N	Yes	NA	320.053	0
5280442	acacetin	C01470	HMDB0132457	C16H12O5	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	DANYIYRPLHHOCZ-UHFFFAOYSA-N	No	2.1	284.068	0
619164	Acetylursolic acid		HMDB0036008	C32H50O4	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O	PHFUCJXOLZAQNH-UHFFFAOYSA-N	No	7.9	498.371	0
5280681	3-O-Methylquercetin	C04443		C16H12O7	COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	WEPBGSIAWZTEJR-UHFFFAOYSA-N	No	2.5	316.058	0
130767	114932-60-4			C24H19NO4	C1CC(=O)N(C1=O)OC(=O)CCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2	YBNMDCCMCLUHBL-UHFFFAOYSA-N	No	4.6	385.131	0
11340891	Retosiban	D08986		C27H34N4O5	CCC(C)C1C(=O)NC(C(=O)N1C(C2=COC(=N2)C)C(=O)N3CCOCC3)C4CC5=CC=CC=C5C4	PLVGDGRBPMVYPB-FDUHJNRSSA-N	No	2.6	494.253	0
11485656	Linifanib	D09635		C21H18FN5O	CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N	MPVGZUGXCQEXTM-UHFFFAOYSA-N	No	3.9	375.15	0
10670183	Tropantiol			C21H34ClN3S2	CN1C2CCC1C(C(C2)C3=CC=C(C=C3)Cl)CN(CCNCCS)CCS	HZLFSOZSLFKJKA-JSXRDJHFSA-N	No	3.8	427.188	0
129460	NETGA			C33H30N8O3	CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCC(=O)NC3=CC=C(C=C3)NC4=C5C=CC=CC5=NC6=CC=CC=C64)C)N	SAXKATHEPMBODZ-UHFFFAOYSA-N	No	3.6	586.244	0
9881652	DHMEQ			C13H11NO5	C1=CC=C(C(=C1)C(=O)NC2=CC(=O)C3C(C2O)O3)O	IUOMATKBBPCLFR-TUAOUCFPSA-N	No	0	261.064	0
3075748	Epoxyquinomicin C			C14H13NO6	C1=CC=C(C(=C1)C(=O)NC2=CC(=O)C3(C(C2O)O3)CO)O	JNDISHBDOZQLTR-SCRDCRAPSA-N	No	-0.3	291.074	0
476777	Ethoxidine			C24H26NO5+	CCOC1=C2C=C(C(=CC2=C3C(=C1)C4=CC(=C(C=C4C=[N+]3C)OC)OC)OC)OC	IIATUSCNYYSFNW-UHFFFAOYSA-N	No	5	408.181	1
344234	5-Azachrysene			C17H11N	C1=CC=C2C(=C1)C=CC3=C2N=CC4=CC=CC=C34	XPDJLGHACUMTKU-UHFFFAOYSA-N	No	4.7	229.089	0
15950826	RRX-001			C5H6BrN3O5	C1C(CN1C(=O)CBr)([N+](=O)[O-])[N+](=O)[O-]	JODKFOVZURLVTG-UHFFFAOYSA-N	No	0	266.949	0
101004705	Tris(2,4,6-trimethoxyphenyl)phosphonium			C27H34O9P+	C[OH+]C1=CC(=CC(=C1P(C2=C(C=C(C=C2OC)OC)OC)C3=C(C=C(C=C3OC)OC)OC)OC)OC	JQKHNBQZGUKYPX-UHFFFAOYSA-O	No	4.3	533.194	1
16211859	226409-58-1			C33H39BrNO13P	COC1=CC(=C(C(=C1)OC)[P+](CC(=O)ON2C(=O)CCC2=O)(C3=C(C=C(C=C3OC)OC)OC)C4=C(C=C(C=C4OC)OC)OC)OC.[Br-]	YKMSQZIYVKTUHI-UHFFFAOYSA-M	Yes	NA	767.134	0
9952884	Voreloxin	D08024		C18H19N5O4S	CNC1CN(CC1OC)C2=NC3=C(C=C2)C(=O)C(=CN3C4=NC=CS4)C(=O)O	XZAFZXJXZHRNAQ-STQMWFEESA-N	No	-0.3	401.116	0
6327317	1,1,3,3-Tetramethyldisilazane			C4H13NSi2	C[Si](C)N[Si](C)C	GJWAPAVRQYYSTK-UHFFFAOYSA-N	No	NA	131.059	0
167691	Peiminine	C10808		C27H43NO3	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O	IQDIERHFZVCNRZ-YUYPDVIUSA-N	No	3.9	429.324	0
5319081	Loureirin A			C17H18O4	COC1=CC(=C(C=C1)CCC(=O)C2=CC=C(C=C2)O)OC	RSAIVLRELNGZEY-UHFFFAOYSA-N	No	3.1	286.121	0
5282073	7,4'-Dihydroxyflavone	C12123		C15H10O4	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O	LCAWNFIFMLXZPQ-UHFFFAOYSA-N	No	3.3	254.058	0
76871762	Aluminum gallium arsenide			AlAs2Ga	[Al]#[As].[Ga]#[As]	FTWRSWRBSVXQPI-UHFFFAOYSA-N	Yes	NA	245.75	0
57501499	Pentedrone			C12H17NO	CCCC(C(=O)C1=CC=CC=C1)NC	WLIWIUNEJRETFX-UHFFFAOYSA-N	No	2.5	191.131	0
101667551	Asterinin A			C25H33N5O8	CCC(C(=O)O)NC(=O)CC(C1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C2=CC=CN2	WZVDGPHPBNNQBR-ZKGOZZDXSA-N	No	-0.6	531.233	0
13996685	Astragaloside I	C17797		C45H72O16	CC(=O)OC1C(COC(C1OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O	KXHCYYSIAXMSPA-OOCCOBHWSA-N	No	2.4	868.482	0
441905	Astragaloside III	C08924		C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C	FVFSMBDVZVUETN-BQAOMNQWSA-N	No	1.3	784.461	0
24796110	Astramembranoside B			C41H70O14	CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)O	YMQOZDHUMXBDDG-XUNPUGIDSA-N	No	1.5	786.477	0
60148697	Isoastragaloside I	C17793		C45H72O16	CC(=O)OC1COC(C(C1O)OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C	HVPKALQHGQMJER-XOUPSZAESA-N	No	2.4	868.482	0
60148655	Isoastragaloside II	C17794		C43H70O15	CC(=O)OC1C(COC(C1O)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O	SMZYCXAYGPGYRS-NGTUZWGPSA-N	No	1.8	826.471	0
6369123	Lobetyolin			C20H28O8	CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)CO)O)O)O)O	MMMUDYVKKPDZHS-FWTOVJONSA-N	No	-0.6	396.178	0
5459227	Lobetyolinin			C26H38O13	CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	GDLSOFWVVAOUJI-FWTOVJONSA-N	No	-2.7	558.231	0
6443484	Mulberroside A			C26H32O14	C1=CC(=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)C=CC3=CC(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O	HPSWAEGGWLOOKT-VUNDNAJOSA-N	No	-0.8	568.179	0
190453	Mulberroside C			C24H26O9	CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)OC5C(C(C(CO5)O)O)O)O)O)C	OHVJCFZJKPEJRL-BOWLQXBNSA-N	No	1.5	458.158	0
442813	Ononin	C10509		C22H22O9	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O	MGJLSBDCWOSMHL-MIUGBVLSSA-N	No	1	430.126	0
16222096	Cobimetinib	D10405		C21H21F3IN3O2	C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O	BSMCAPRUBJMWDF-KRWDZBQOSA-N	No	3.9	531.063	0
20839100	phosphomannose			C6H13O9P	C(C(C(C(C(C=O)OP(=O)(O)O)O)O)O)O	GBXZONVFWYCRPT-KVTDHHQDSA-N	No	-4.5	260.03	0
5318597	Isomangiferin	C16979		C19H18O11	C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	CDYBOKJASDEORM-HBVDJMOISA-N	No	-0.4	422.085	0
92029589	Nigricanside			C19H18O11	C1=CC(=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O	LSYIVIDUPFBVAP-GQUFLPFZSA-N	No	-0.4	422.085	0
9965429	152460-10-1			C16H15N5	CC1=C(C=C(C=C1)N)NC2=NC=CC(=N2)C3=CN=CC=C3	QGAIPGVQJVGBIA-UHFFFAOYSA-N	No	2.4	277.133	0
129716662	glutathione trisulfide			C10H15N3O6S4	C1CC(=O)NC(C(=O)NCC(=O)OSSSOC(=O)C1N)CS	DGUURXVQPXETDE-UHFFFAOYSA-N	No	-0.3	400.984	0
17913	Squaric acid			C4H2O4	C1(=C(C(=O)C1=O)O)O	PWEBUXCTKOWPCW-UHFFFAOYSA-N	No	-0.7	113.995	0
25077438	Nona-arginine			C54H110N36O10	C(CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N)CN=C(N)N	XUNKPNYCNUKOAU-VXJRNSOOSA-N	No	-15.8	1422.921	0
75552	Diallyl tetrasulfide		HMDB0033202	C6H10S4	C=CCSSSSCC=C	RMKCQUWJDRTEHE-UHFFFAOYSA-N	No	3.1	209.967	0
157920	Lubiprostone	"C13707;D04790"		C20H32F2O5	CCCCC(C1(CCC2C(O1)CC(=O)C2CCCCCCC(=O)O)O)(F)F	WGFOBBZOWHGYQH-MXHNKVEKSA-N	No	4	390.222	0
54327784	glucosylxanthone			C19H18O7	C1=CC=C2C(=C1)C(=O)C3=C(C=CC=C3O2)C4C(C(C(C(O4)CO)O)O)O	SWEJRXVESDZGAK-AUSUGGJXSA-N	No	0.5	358.105	0
9953906	BAY-41-8543			C21H21FN8O	C1COCCN1C2=C(N=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F)N	AQYFUZRYBJBAGZ-UHFFFAOYSA-N	No	1.6	420.182	0
9907323	Cutamesine			C23H32N2O2	COC1=C(C=C(C=C1)CCN2CCN(CC2)CCCC3=CC=CC=C3)OC	UVSWWUWQVAQPJR-UHFFFAOYSA-N	No	3.9	368.246	0
637591	4-thiazolidinone			C3H5NOS	C1C(=O)NCS1	NOLHRFLIXVQPSZ-UHFFFAOYSA-N	No	0.1	103.009	0
11230	Terpinen-4-ol	C17073	HMDB0035833	C10H18O	CC1=CCC(CC1)(C(C)C)O	WRYLYDPHFGVWKC-UHFFFAOYSA-N	No	2.2	154.136	0
198070	Pivcefalexin hydrochloride			C22H28ClN3O6S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)OCOC(=O)C(C)(C)C.Cl	SGRIOOASEBLTKK-GNYIYVNYSA-N	Yes	NA	497.139	0
16760075	Didymin			C28H34O14	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O	RMCRQBAILCLJGU-HIBKWJPLSA-N	No	-0.7	594.195	0
73432	Brusatol	C08754		C26H32O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	ZZZYHIMVKOHVIH-VILODJCFSA-N	No	0.9	520.194	0
5283646	Fungisterol			C28H48O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C	PUGBZUWUTZUUCP-ZRKHGVCBSA-N	No	8.5	400.371	0
5283639	Chondrillast-7-enol			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	YSKVBPGQYRAUQO-XCFYOIDPSA-N	No	9.1	414.386	0
45270396	JWH-210			C26H27NO	CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)CC	LACIUQLUNACUKC-UHFFFAOYSA-N	No	7.1	369.209	0
53393997	335161-24-5			C24H22FNO	C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCCF	ALQFAGFPQCBPED-UHFFFAOYSA-N	No	5.9	359.169	0
102336590	UNII-889D8VM2SL			C13H17NO	CCNC(C)CC1=CC2=C(C=C1)OC=C2	ZBZDDOARNPAMSP-UHFFFAOYSA-N	No	3	203.131	0
10163855	Vincosamide			C26H30N2O8	C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4	LBRPLJCNRZUXLS-AZVRXDBZSA-N	No	0.4	498.2	0
11675536	Brefelamide			C22H20N2O5	C1=CC(=C(C(=C1)OC2=CC=C(C=C2)O)N)C(=O)CCNC(=O)C3=CC=C(C=C3)O	XOHMSOOURABJGK-UHFFFAOYSA-N	No	3.2	392.137	0
11238147	ICG-001			C33H32N4O4	C1CN(C2CN(C(=O)C(N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6	HQWTUOLCGKIECB-XZWHSSHBSA-N	No	4.1	548.242	0
129628938	rsp-c			C182H310N40O35	CCC(C)C(C(=O)NCC(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC1C=NC=N1)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C5CCCN5C(=O)C(C(C)CC)NC(=O)CN	MGYRTTYOPDZBIP-ZBIPZSEGSA-N	No	15.9	3617.374	0
2319	benfluralin	C21273		C13H16F3N3O4	CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]	SMDHCQAYESWHAE-UHFFFAOYSA-N	No	5.3	335.109	0
121488172	Tozuleristide			C203H296N58O52S12	CC1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(CSSCC4C(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCSC)CCC(=O)N)CC5=CNC=N5)CC(=O)O)C(C)O)C(C)O)CC6=CC=CC=C6)NC(=O)C7CCCN7C(=O)C(NC(=O)C(CSSCC(C(=O)N4)NC(=O)C(NC(=O)C(NC2=O)CC(=O)O)CC(=O)O)NC(=O)C(CCSC)N)CCSC)C(=O)NC(C(=O)NCC(=O)N8CCCC8C(=O)NC(C(=O)N3)CCC(=O)N)CC9=CC=C(C=C9)O)CCCCNC(=O)CCCCCN1C2=C(C3=CC=CC=C3C=C2)C(C1=CC=CC=CC=CC1=[N+](C2=C(C1(C)C)C1=CC=CC=C1C=C2)CCCCS(=O)(=O)[O-])(C)C)CCCNC(=N)N)CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)CC(C)C)CCCNC(=N)N)CCCNC(=N)N	LWXYOERUKGQNKQ-IQDTYCCDSA-N	No	-8	4763.902	0
132427671	Chlorotoxin			C158H256N52O48S11	CC(C)CC(C(=O)NC(CS)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CS)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CNC=N3)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CS)NC(=O)C5CCCN5C(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(CCSC)N	WRANGUAXVMWLKY-GQIQPHNSSA-N	No	-24.2	4002.615	0
100334	Coumarin 6			C20H18N2O2S	CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4S3	VBVAVBCYMYWNOU-UHFFFAOYSA-N	No	4.9	350.109	0
2806704	4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid			C11H11N3O3	C1=CC=NC(=C1)C2=NOC(=N2)CCCC(=O)O	BWRRWBIBNBVHQF-UHFFFAOYSA-N	No	0.5	233.08	0
87069440	methacrylate hydrochloride			C4H7ClO2	CC(=C)C(=O)O.Cl	SSONCJTVDRSLNK-UHFFFAOYSA-N	Yes	NA	122.013	0
44186481	(R)-6-(3-Methylpiperazin-1-yl)nicotinonitrile			C11H14N4	CC1CN(CCN1)C2=NC=C(C=C2)C#N	USAKGOYBWIQOPV-SECBINFHSA-N	No	0.8	202.122	0
123976	27-hydroxycholesterol		HMDB0002103	C27H46O2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO	FYHRJWMENCALJY-YSQMORBQSA-N	No	7.1	402.35	0
22613925	mitoTracker Red			C32H32Cl2N2O	C1CC2=C3C(=C4C(=C2)C(=C5C=C6CCC[N+]7=C6C(=C5O4)CCC7)C8=CC=C(C=C8)CCl)CCCN3C1.[Cl-]	IKEOZQLIVHGQLJ-UHFFFAOYSA-M	Yes	NA	530.189	0
46867138	Lalistat 2			C13H20N4O2S	C1CCN(CC1)C2=NSN=C2OC(=O)N3CCCCC3	PNYYVHOTXOEBEV-UHFFFAOYSA-N	No	2.6	296.131	0
9996409	CHF 5074			C16H11Cl2FO2	C1CC1(C2=CC(=C(C=C2)C3=CC(=C(C=C3)Cl)Cl)F)C(=O)O	LIYLTQQDABRNRX-UHFFFAOYSA-N	No	4.7	324.012	0
70969086	1445583-51-6			C21H23FN4O2	CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F	ZSSGCSINPVBLQD-UHFFFAOYSA-N	No	3.6	382.181	0
7184	Butyl 4-hydroxybenzoate	D01420	HMDB0032575	C11H14O3	CCCCOC(=O)C1=CC=C(C=C1)O	QFOHBWFCKVYLES-UHFFFAOYSA-N	No	3.6	194.094	0
11438771	Basimglurant	D10864		C18H13ClFN3	CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl	UPZWINBEAHDTLA-UHFFFAOYSA-N	No	4.5	325.078	0
91466	Matrine	C10774		C15H24N2O	C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1	ZSBXGIUJOOQZMP-JLNYLFASSA-N	No	1.6	248.189	0
73416895	d-alanine l-alanine			C6H14N2O4	CC(C(=O)O)N.CC(C(=O)O)N	MKLSLVKLQOIPCY-QNDGGIRCSA-N	Yes	NA	178.095	0
3081484	Picroside II			C23H28O13	COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O	AKNILCMFRRDTEY-UHFFFAOYSA-N	No	-1.4	512.153	0
5040063	PPT			C24H22N2O3	CCCC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	IOTXSIGGFRQYKW-UHFFFAOYSA-N	No	5.5	386.163	0
102614	1428-67-7			C15H13NO2	C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)O)O	GHZHWDWADLAOIQ-UHFFFAOYSA-N	No	2.9	239.095	0
9821754	bicyclol			C19H18O9	COC1=C2C(=C(C(=C1)CO)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2	KXMTXZACPVCDMH-UHFFFAOYSA-N	No	2.1	390.095	0
23675081	SODIUM DEHYDROACETATE			C8H7NaO4	CC1=CC(=O)C(=C(C)[O-])C(=O)O1.[Na+]	DSOWAKKSGYUMTF-GZOLSCHFSA-M	Yes	NA	190.024	0
44150282	Stachydrine hydrochloride			C7H14ClNO2	C[N+]1(CCCC1C(=O)O)C.[Cl-]	DUNMULOWUUIQIL-RGMNGODLSA-N	Yes	NA	179.071	0
1549000	Levocetirizine	D07402	HMDB0240226	C21H25ClN2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	ZKLPARSLTMPFCP-OAQYLSRUSA-N	No	1.7	388.155	0
150716	(S)-cetirizine			C21H25ClN2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	ZKLPARSLTMPFCP-NRFANRHFSA-N	No	1.7	388.155	0
821362	5,7-Dihydroxy-2,2-dimethylchroman-4-one			C11H12O4	CC1(CC(=O)C2=C(C=C(C=C2O1)O)O)C	JFWGYKRUMPKNKF-UHFFFAOYSA-N	No	1.8	208.074	0
135403798	Theaflavin			C29H24O12	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O	IPMYMEWFZKHGAX-ZKSIBHASSA-N	No	2.4	564.127	0
14425	Dodecyl gallate		HMDB0038720	C19H30O5	CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O	RPWFJAMTCNSJKK-UHFFFAOYSA-N	No	5.8	338.209	0
95716	6-bromoisatin			C8H4BrNO2	C1=CC2=C(C=C1Br)NC(=O)C2=O	HVPQMLZLINVIHW-UHFFFAOYSA-N	No	1.3	224.943	0
618037	50630-70-1			C9H6BrNOS	CSC1=NC2=C(C1=O)C=CC(=C2)Br	FGSMWRIKDCAOHH-UHFFFAOYSA-N	No	2.6	254.935	0
24848	STRONTIUM NITRATE			N2O6Sr	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Sr+2]	DHEQXMRUPNDRPG-UHFFFAOYSA-N	Yes	NA	211.881	0
135526609	Entecavir hydrate	D04008		C12H17N5O4	C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N.O	YXPVEXCTPGULBZ-WQYNNSOESA-N	Yes	NA	295.128	0
71059746	T807			C16H10FN3	C1=CC2=C(C=C1C3=CN=C(C=C3)F)NC4=C2C=NC=C4	GETAAWDSFUCLBS-UHFFFAOYSA-N	No	3.3	263.086	0
38410	2,2',3,3',4,5',6,6'-Octachlorobiphenyl			C12H2Cl8	C1=C(C(=C(C(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl	LJQOBQLZTUSEJA-UHFFFAOYSA-N	No	7.7	429.761	0
11256664	FG-4592	D10593		C19H16N2O5	CC1=NC(=C(C2=C1C=C(C=C2)OC3=CC=CC=C3)O)C(=O)NCC(=O)O	YOZBGTLTNGAVFU-UHFFFAOYSA-N	No	3.4	352.106	0
25516	AMMONIUM FLUORIDE			FH4N	[NH4+].[F-]	LDDQLRUQCUTJBB-UHFFFAOYSA-N	Yes	NA	37.033	0
5281087	OXANTEL			C13H16N2O	CN1CCCN=C1C=CC2=CC(=CC=C2)O	VRYKTHBAWRESFI-VOTSOKGWSA-N	No	1.5	216.126	0
101068009	Alimta			C20H19N5Na2O6	C1=CC(=CC=C1CCC2=CNC3=C2C(=NC(=N3)N)[O-])C(=O)NC(CCC(=O)[O-])C(=O)O.[Na+].[Na+]	NYDXNILOWQXUOF-GXKRWWSZSA-L	Yes	NA	471.113	0
10044355	Voriconazole N-Oxide		HMDB0060893	C16H14F3N5O2	CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	KPLFPLUCFPRUHU-MGPLVRAMSA-N	No	0.5	365.11	0
16137348	Acyline			C80H102ClN15O14	CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NC(=O)C)NC(=O)C(CC3=CC=C(C=C3)NC(=O)C)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C	ZWNUQDJANZGVFO-YHSALVGYSA-N	No	5.4	1531.742	0
131801471	Nusinersen			C234H340N61O128P17S17	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=S)(O)OCC3C(C(C(O3)N4C=C(C(=NC4=O)N)C)OCCOC)OP(=S)(O)OCC5C(C(C(O5)N6C=NC7=C6N=CN=C7N)OCCOC)OP(=S)(O)OCC8C(C(C(O8)N9C=C(C(=NC9=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)O)OCCOC	WWFDJIVIDXJAQR-FFWSQMGZSA-N	No	-13.7	7124.283	0
5318650	Isorhapontigenin		HMDB0128522	C15H14O4	COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)O)O)O	ANNNBEZJTNCXHY-NSCUHMNNSA-N	No	3.2	258.089	0
11957621	1477-68-5			C9H14ClNO2	COC1=C(C=CC(=C1)CCN)O.Cl	AWRIOTVUTPLWLF-UHFFFAOYSA-N	Yes	NA	203.071	0
5462214	3-Methylglutaconyl-CoA		HMDB0001057	C27H42N7O19P3S	CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)CC(=O)O	GXKSHRDAHFLWPN-NTEUORMPSA-N	No	-5.1	893.147	0
10419027	91700-98-0			C65H73Cl2N9O24	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)N)O)Cl)CO)O)O)(C)N)O	NUAQIRUAZSJTAI-YRPZDAAMSA-N	No	-3.1	1433.415	0
59227	Rotigotine	D05768		C19H25NOS	CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O	KFQYTPMOWPVWEJ-INIZCTEOSA-N	No	4.9	315.166	0
86007824	hydroxydocosahexaenoic acid			C22H32O3	CCCCCCCCCC=CC=CC=CC=CC=CC=C(C(=O)O)O	LMKIIOSMODSXGM-UHFFFAOYSA-N	No	7.9	344.235	0
193148	Cavidine			C21H23NO4	CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)OC	JTZZGWPIBBTYNE-FKIZINRSSA-N	No	3.4	353.163	0
129689784	fructosyl valine			C11H21NO7	CC(C)C(C(=O)O)NC1(C(C(C(O1)CO)O)O)CO	KVUAQCKXYIJBCP-BUFOXMIFSA-N	No	-3.4	279.132	0
164380	Poststatin			C26H47N5O7	CCC(C(=O)C(=O)NC(CC(C)C)C(=O)N(C(C(C)C)C(=O)O)C(=O)C(C(C)CC(=O)C(C(C)C)N)N)N	UNPBSZUDTFBULK-CZCKBYKRSA-N	No	-0.8	541.348	0
101981536	Tribestan			C51H84O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O	XCLAVUMHGGNAAQ-KFMFDHPCSA-N	No	-1.3	1048.545	0
51347395	DSM265			C14H12F7N5S	CC1=NC2=NC(=NN2C(=C1)NC3=CC=C(C=C3)S(F)(F)(F)(F)F)C(C)(F)F	OIZSVTOIBNSVOS-UHFFFAOYSA-N	No	6.5	415.07	0
9882740	triphenylphosphonium chloride			C18H16ClP	C1=CC=C(C=C1)[PH+](C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]	AVCVDUDESCZFHJ-UHFFFAOYSA-N	Yes	NA	298.068	0
125175	SMCC			C16H18N2O6	C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CCC3=O	JJAHTWIKCUJRDK-UHFFFAOYSA-N	No	-0.1	334.116	0
73870	Diphenyliodonium chloride			C12H10ClI	C1=CC=C(C=C1)[I+]C2=CC=CC=C2.[Cl-]	RSJLWBUYLGJOBD-UHFFFAOYSA-M	Yes	NA	315.952	0
66174	2-Amino-5-chloropyridine			C5H5ClN2	C1=CC(=NC=C1Cl)N	MAXBVGJEFDMHNV-UHFFFAOYSA-N	No	1.1	128.014	0
68112	5-Hydroxyflavone		HMDB0141534	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC=C3O	IYBLVRRCNVHZQJ-UHFFFAOYSA-N	No	2.5	238.063	0
72279	6-Hydroxyflavone	C14137	HMDB0141530	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O	GPZYYYGYCRFPBU-UHFFFAOYSA-N	No	3.6	238.063	0
5281894	7-Hydroxyflavone	C11264	HMDB0141531	C15H10O3	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O	MQGPSCMMNJKMHQ-UHFFFAOYSA-N	No	3.6	238.063	0
644101	sucrose-6-phosphate	C16688		C12H23O14P	C(C1C(C(C(O1)(CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O	WQQSIXKPRAUZJL-UGDNZRGBSA-N	No	-5.3	422.083	0
44596286	JP4-039			C23H42N3O4	CC(C)CC(C=CCC(=O)NC1CC(N(C(C1)(C)C)[O])(C)C)NC(=O)OC(C)(C)C	AJHRJWQXDNEJAG-SXSDINLZSA-N	No	3.7	424.318	0
71519611	MMS350			C10H18O3S	CC1(COC1)CS(=O)CC2(COC2)C	SWJHSMBPLKNKAV-UHFFFAOYSA-N	No	-0.2	218.098	0
11282394	Aspalathin			C21H24O11	C1=CC(=C(C=C1CCC(=O)C2=C(C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)O)O)O)O	VCPUQYKWJRESOC-VJXVFPJBSA-N	No	-0.2	452.132	0
23642227	ONX-0914			C31H40N4O7	CC(C(=O)NC(CC1=CC=C(C=C1)OC)C(=O)NC(CC2=CC=CC=C2)C(=O)C3(CO3)C)NC(=O)CN4CCOCC4	WQAVPPWWLLVGFK-VTNASVEKSA-N	No	1.9	580.29	0
9549299	EGFR Inhibitor			C21H18F3N5O	C1CC1C(=O)NC2=CC=CC(=C2)NC3=NC=NC(=C3)NC4=CC=CC(=C4)C(F)(F)F	YOHYSYJDKVYCJI-UHFFFAOYSA-N	No	4.5	413.146	0
46930998	1032350-13-2			C25H23Cl2N5O	C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N.Cl.Cl	HWUHTJIKQZZBRA-UHFFFAOYSA-N	Yes	NA	479.128	0
439435	Danshensu	C01207	HMDB0003503	C9H10O5	C1=CC(=C(C=C1CC(C(=O)O)O)O)O	PAFLSMZLRSPALU-UHFFFAOYSA-N	No	-0.2	198.053	0
23662458	Potassium 2-(4-isobutylphenyl)propionate			C13H17KO2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].[K+]	XJELUCTZEAQYGF-UHFFFAOYSA-M	Yes	NA	244.087	0
56842082	ATC protocol			C79H97Cl2N4O27P	CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O.CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.C1CNP(=O)(OC1)N(CCCl)CCCl	KSGSPUPKSFERSZ-ZVPRKPEASA-N	Yes	NA	1634.545	0
8088	Diglycolic acid			C4H6O5	C(C(=O)O)OCC(=O)O	QEVGZEDELICMKH-UHFFFAOYSA-N	No	-0.7	134.022	0
151166	Lumiracoxib	D03714	HMDB0015403	C15H13ClFNO2	CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O	KHPKQFYUPIUARC-UHFFFAOYSA-N	No	4.2	293.062	0
168725	Vinylphosphonic acid			C2H5O3P	C=CP(=O)(O)O	ZTWTYVWXUKTLCP-UHFFFAOYSA-N	No	-1.1	107.998	0
11404337	CHEMBL408194			C20H19N3O	CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C	CVCLJVVBHYOXDC-IAZSKANUSA-N	No	3.3	317.153	0
61156	Glyceryl tribenzoate		HMDB0029556	C24H20O6	C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3	HIZCTWCPHWUPFU-UHFFFAOYSA-N	No	4.9	404.126	0
62157	TANTALUM OXIDE			O5Ta2	[O-2].[O-2].[O-2].[O-2].[O-2].[Ta+5].[Ta+5]	BPUBBGLMJRNUCC-UHFFFAOYSA-N	Yes	NA	441.871	0
56841824	Physioneal			C4H8O6	[H+].[H+].CC(C(=O)[O-])O.C(=O)(O)[O-]	LLWFBEQLNVSCKV-DKWTVANSSA-N	Yes	NA	152.032	0
114880	69227-93-6			C24H46O11	CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O	NLEBIOOXCVAHBD-QKMCSOCLSA-N	No	1.4	510.304	0
18689	TRIMETHYLOLPROPANE TRIMETHACRYLATE	C14538		C18H26O6	CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C	OKKRPWIIYQTPQF-UHFFFAOYSA-N	No	3.8	338.173	0
18827	1-OCTEN-3-OL	C14272	HMDB0031299	C8H16O	CCCCCC(C=C)O	VSMOENVRRABVKN-UHFFFAOYSA-N	No	2.6	128.12	0
6918448	Neomangiferin			C25H28O16	C1=C2C(=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)O)OC4=CC(=C(C(=C4C2=O)O)C5C(C(C(C(O5)CO)O)O)O)O	VUWOVGXVRYBSGI-IRXABLMPSA-N	No	-2.2	584.138	0
10076238	Liquiritin apioside			C26H30O13	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O	FTVKHUHJWDMWIR-DWMQJYMWSA-N	No	-0.8	550.169	0
102354425	20-Hydroxyvitamin D3			C27H44O2	CC(C)CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O	IQEQEOBGZMEDBQ-SNKFJZKGSA-N	No	6.2	400.334	0
19099734	tetralin hydrobromid			C10H13Br	C1CCC2=CC=CC=C2C1.Br	LTVIAYKDVGMQPQ-UHFFFAOYSA-N	Yes	NA	212.02	0
82848	Ruthenium dioxide			O2Ru	O=[Ru]=O	WOCIAKWEIIZHES-UHFFFAOYSA-N	No	NA	133.894	0
3501	Go 6976			C24H18N4O	CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O	VWVYILCFSYNJHF-UHFFFAOYSA-N	No	3.2	378.148	0
3499	go 6983			C26H26N4O3	CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54	LLJJDLHGZUOMQP-UHFFFAOYSA-N	No	3.1	442.2	0
9878327	methyluridine			C10H14N2O6	CC1(C(C(C(O1)CO)O)O)N2C=CC(=O)NC2=O	ODDDVFDZBGTKDX-VPCXQMTMSA-N	No	-2.1	258.085	0
23634441	Vadadustat	D11078		C14H11ClN2O4	C1=CC(=CC(=C1)Cl)C2=CC(=C(N=C2)C(=O)NCC(=O)O)O	JGRXMPYUTJLTKT-UHFFFAOYSA-N	No	2.5	306.041	0
13018787	73285-50-4	D09606		C6H14ClNO4	C1C(C(C(C(N1)CO)O)O)O.Cl	ZJIHMALTJRDNQI-VFQQELCFSA-N	Yes	NA	199.061	0
11343137	Mertansine			C35H48ClN3O10S	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O	ANZJBCHSOXCCRQ-FKUXLPTCSA-N	No	2.2	737.275	0
190217	oxide			O-2	[O-2]	AHKZTVQIVOEVFO-UHFFFAOYSA-N	No	-0.5	15.995	-2
165960	Iron carbide			CH4Fe3	C.[Fe].[Fe].[Fe]	KSOKAHYVTMZFBJ-UHFFFAOYSA-N	Yes	NA	183.836	0
11258242	3-Keto fenretinide			C26H31NO3	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C	NZVOGZATHCUFRC-KFJFTADJSA-N	No	5.8	405.23	0
86278176	Sinistrin			C30H52O26	C(C1C(C(C(C(O1)OC2(C(C(C(O2)COC3(C(C(C(O3)CO)O)O)CO)O)O)COC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)CO)O)O)O)O	VYSWEVWBWJBBHH-NEJDVEAASA-N	No	-9.2	828.275	0
3146	Docosatrienoic Acid			C22H38O2	CCC=CCC=CCC=CCCCCCCCCCCCC(=O)O	WBBQTNCISCKUMU-UHFFFAOYSA-N	No	8	334.287	0
54681535	Biocamycin			C22H25ClN2O8	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl	PTNZGHXUZDHMIQ-UHFFFAOYSA-N	Yes	NA	480.13	0
136437	1-Propyn-1-yl Iodide			C3H3I	CC#CI	JHUPGXNKUPOSIE-UHFFFAOYSA-N	No	1.7	165.928	0
9852519	AVATROMBOPAG	D10306		C29H34Cl2N6O3S2	C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)NC(=O)C4=CC(=C(N=C4)N5CCC(CC5)C(=O)O)Cl)C6=CC(=CS6)Cl	OFZJKCQENFPZBH-UHFFFAOYSA-N	No	4	648.151	0
102356978	Temporin			C71H125N17O15	CCC(C)C(C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)N	CQGIITNWCZBVHL-YSJUHBNQSA-N	No	1.3	1455.954	0
102356974	Brevinin-1			C121H204N28O26S2	CCC(C)C(C(=NC(C)C(=NC(C)C(=NC(CCCCN)C(=NC(C(C)C)C(=NC(C(C)C)C(=O)N1CCCC1C(=NC(C)C(=NC(CC(C)C)C(=NC(CC2=CC=CC=C2)C(=NC(CS)C(=NC(CCCCN)C(=NC(C(C)CC)C(=NC(C(C)O)C(=NC(CCCCN)C(=NC(CCCCN)C(=NC(CS)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(CN=C(C(C)N=C(C(CC(C)C)N=C(C(C(C)C)N=C(C3CCCN3C(=O)C(CC(C)C)N=C(C(CC4=CC=CC=C4)N)O)O)O)O)O)O	OOZLTSWKCRZELF-KREKGYDLSA-N	No	13.5	2530.498	0
702558	RG108			C19H14N2O4	C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CNC4=CC=CC=C43)C(=O)O	HPTXLHAHLXOAKV-INIZCTEOSA-N	No	2.6	334.095	0
449085	Ethyl methylphosphonate			C3H9O3P	CCOP(=O)(C)O	UFZOPKFMKMAWLU-UHFFFAOYSA-N	No	-0.7	124.029	0
15778	ISOPROPYL METHYLPHOSPHONATE			C4H11O3P	CC(C)OP(=O)(C)O	GHZKGHQGPXBWSN-UHFFFAOYSA-N	No	-0.3	138.045	0
15764431	1604-38-2			C5H13O3P	CC(C)COP(=O)(C)O	ZNGLGLXWTVMUCL-UHFFFAOYSA-N	No	0.3	152.06	0
150950	Cyclohexyl methylphosphonic acid			C7H15O3P	CP(=O)(O)OC1CCCCC1	SWYGLBJVTQMYSE-UHFFFAOYSA-N	No	0.7	178.076	0
12026	Pinacolyl methylphosphonic acid			C7H17O3P	CC(C(C)(C)C)OP(=O)(C)O	BLALDUPQYCGKAG-UHFFFAOYSA-N	No	1.1	180.092	0
9549327	geranate			C10H15O2-	CC(=CCCC(=CC(=O)[O-])C)C	ZHYZQXUYZJNEHD-VQHVLOKHSA-M	No	3.7	167.107	-1
78000	Oseltamivir phosphate	"C08093;D00900"		C16H31N2O8P	CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O	PGZUMBJQJWIWGJ-ONAKXNSWSA-N	Yes	NA	410.182	0
9933004	Nebivolol HCl			C22H26ClF2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl	JWEXHQAEWHKGCW-UHFFFAOYSA-N	Yes	NA	441.152	0
5280816	(3Z)-Phycocyanobilin	C05786		C33H38N4O6	CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)N2)CCC(=O)O)C)C	NNMALANKTSRILL-ZUTFDUMMSA-N	No	2.5	586.279	0
124225	Ulifloxacin	C14492		C16H16FN3O3S	CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCNCC4	SUXQDLLXIBLQHW-UHFFFAOYSA-N	No	0.3	349.09	0
50909255	G-c-G			C22H24O7	CC1=CC(=C2C(=C1)C(C(O2)C3=CC(=C(C=C3)OC(=O)C)OC)COC(=O)C)OC	LKSUXTMPZKJLHK-UHFFFAOYSA-N	No	3.2	400.152	0
5478927	Mitiglinide calcium	C13326		C38H48CaN2O6	C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].[Ca+2]	PMRVFZXOCRHXFE-FMEJWYFOSA-L	Yes	NA	668.314	0
136405576	pyrimidoindole			C10H7N3	C1=CN=C2C1=CC=C3C2=CN=CN3	BMNRCWWUQFWIBN-UHFFFAOYSA-N	No	1	169.064	0
24771780	D-Dopachrome	C15566	HMDB0011622	C9H7NO4	C1C(NC2=CC(=O)C(=O)C=C21)C(=O)O	VJNCICVKUHKIIV-ZCFIWIBFSA-N	No	-0.7	193.038	0
71699712	Atglistatin			C17H21N3O	CN(C)C1=CC=C(C=C1)C2=CC(=CC=C2)NC(=O)N(C)C	AWOPBSAJHCUSAS-UHFFFAOYSA-N	No	3.3	283.168	0
4369278	COMPOUND 31			C27H33ClN6O2	C1CNCCC2=CC=CC=C2CNC(=O)CN3C(=CN=C(C3=O)NC(CNC1)CC4=CC=CC=C4)Cl	LYVSCNRRXJZCRV-QHCPKHFHSA-N	No	2.5	508.235	0
102162405	Galanin-like peptide			C106H170N28O29S	CCC(C)C(C(=NC(CC(C)C)C(=NC(CC(=O)O)C(=NC(CC(C)C)C(=NC(CC1=CNC2=CC=CC=C21)C(=NC(CCCCN)C(=NC(C)C(=NC(C(C)CC)C(=NC(CC(=O)O)C(=NCC(=NC(CC(C)C)C(=O)N3CCCC3C(=NC(CC4=CC=C(C=C4)O)C(=NC(CO)C(=NC(CCCNC(=N)N)C(=NC(CO)C(=O)N5CCCC5C(=NC(CCCNC(=N)N)C(=NC(CCSC)C(=NC(C(C)O)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N	VIGRYYNWIRWGFM-GMBDJWJWSA-N	No	3	2332.244	0
49843517	LUSUTROMBOPAG	D10476		C29H32Cl2N2O5S	CCCCCCOC(C)C1=CC=CC(=C1OC)C2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)Cl)C=C(C)C(=O)O)Cl	NOZIJMHMKORZBA-KJCUYJGMSA-N	No	7.7	590.141	0
92272	Monoisobutyl phthalate		HMDB0002056	C12H14O4	CC(C)COC(=O)C1=CC=CC=C1C(=O)O	RZJSUWQGFCHNFS-UHFFFAOYSA-N	No	2.5	222.089	0
9930048	Vernakalant hydrochloride	D06665		C20H32ClNO4	COC1=C(C=C(C=C1)CCOC2CCCCC2N3CCC(C3)O)OC.Cl	JMHYCBFEEFHTMK-IIUXMCBISA-N	Yes	NA	385.202	0
163334	Praeruptorin B			C24H26O7	CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C	PNTWXEIQXBRCPS-UHFFFAOYSA-N	No	4.3	426.168	0
6440581	Praeruptorin E			C24H28O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C	UFUVJROSOIXJGR-WLISBCLRSA-N	No	4.4	428.184	0
253856	Khellactone		HMDB0138052	C14H14O5	CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C	HKXQUNNSKMWIKJ-UHFFFAOYSA-N	No	0.8	262.084	0
5319292	Martynoside			C31H40O15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O	WLWAYPFRKDSFCL-CNMJWYMJSA-N	No	0.1	652.237	0
102230802	DEX-2			C30H45N7O9	CCOC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)NC(CC#C)CNCCCN(C)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	YUUWEBVBRBNUAL-OIMINJBOSA-N	No	3.5	647.328	0
102230803	DEX-3			C17H26N2O6	CCOC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)NC(CC#C)CO	ZPCQZAJQTXDACB-XUXIUFHCSA-N	No	0.6	354.179	0
102230801	DEX-1			C30H43N7O10	CCOC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)NC(CC#C)C(=O)NCCCN(C)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	ZHCRMJXMSNDUFP-LCGRTSHQSA-N	No	3.2	661.307	0
139765	MOLYBDENUM OXIDE			MoO	O=[Mo]	PQQKPALAQIIWST-UHFFFAOYSA-N	No	NA	113.9	0
71306377	Cucurbitane			C30H54	CC(C)CCCC(C)C1CCC2(C1(CCC3(C2CCC4C3CCCC4(C)C)C)C)C	ZYZJWAJOTPNVPI-ZVBSCDOUSA-N	No	12.1	414.423	0
6442658	meso-zeaxanthin	C21836		C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C	JKQXZKUSFCKOGQ-YOPUJPICSA-N	No	10.9	568.428	0
104967	cesium ion			Cs+	[Cs+]	NCMHKCKGHRPLCM-UHFFFAOYSA-N	No	NA	132.905	1
129632071	Cholestanetetrol			C27H48O4	CC(CCCC(C)(C(O)(O)O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	XGEMAFLSCQJACN-KLIAVIMMSA-N	No	7	436.355	0
11644726	Morinidazole			C11H18N4O4	CC1=NC=C(N1CC(CN2CCOCC2)O)[N+](=O)[O-]	GAZGHCHCYRSPIV-UHFFFAOYSA-N	No	-0.3	270.133	0
50900051	Scholaricine			C20H24N2O4	CC(C1CN2CCC34C2CC1C(=C3NC5=C4C=CC=C5O)C(=O)OC)O	GNCUCBQZLQLSOF-IGWMUPSQSA-N	No	1.6	356.174	0
13783712	19,20-(E)-Vallesamine			C20H24N2O3	CC=C1CN2CCC1C(C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC	JZKSIYFJGCTTET-WBUQUAQWSA-N	No	1.3	340.179	0
101587171	19-Epischolaricine			C20H24N2O4	CC(C1CN2CCC34C2CC1C(=C3NC5=C4C=CC=C5O)C(=O)OC)O	GNCUCBQZLQLSOF-GFCAGFEPSA-N	No	1.6	356.174	0
5478940	Picrinine			C20H22N2O3	CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)C(=O)OC	BDXYPHKGNUGUFG-QDEBKDIKSA-N	No	2.1	338.163	0
56842118	NA			C85H146N26O21	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)N	YTSOUHWRRQDQIK-QAXVQDKQSA-N	No	-7.6	1867.116	0
4431894	4-Mercaptophenylboronic acid			C6H7BO2S	B(C1=CC=C(C=C1)S)(O)O	AUVSUPMVIZXUOG-UHFFFAOYSA-N	No	NA	154.026	0
5318980	Icaritin		HMDB0139407	C21H20O6	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O)C	TUUXBSASAQJECY-UHFFFAOYSA-N	No	4.8	368.126	0
13766419	12052-89-0			CrFe	[Cr].[Fe]	UPHIPHFJVNKLMR-UHFFFAOYSA-N	Yes	NA	107.875	0
69567	657-26-1			C6H16Cl2N2O2	C(CCN)CC(C(=O)O)N.Cl.Cl	JBBURJFZIMRPCZ-XRIGFGBMSA-N	Yes	NA	218.059	0
54584654	UNII-O529X01226			C13H24N4O9	CN=C(N)NCCCC(C(=O)O)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	YKWLPIRSUICUFT-JEDNCBNOSA-N	Yes	NA	380.154	0
67171	Ethanimidamide			C2H6N2	CC(=N)N	OQLZINXFSUDMHM-UHFFFAOYSA-N	No	-0.8	58.053	0
90245641	SCHEMBL15830149			C4H3N5	C1=CN2C(=CN=N2)N=N1	XUSLWYMNMLZLCH-UHFFFAOYSA-N	No	-1.2	121.039	0
66617039	triazolotriazine			C3H2N6	C1=NN=NC2=NNN=C21	LIZOFKWBNVAHPD-UHFFFAOYSA-N	No	-1.3	122.034	0
11478	METHENAMINE MANDELATE	D00856		C14H20N4O3	C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(C(=O)O)O	UXNFIJPHRQEWRQ-UHFFFAOYSA-N	Yes	NA	292.154	0
160512	ar-Turmerone			C15H20O	CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C	NAAJVHHFAXWBOK-ZDUSSCGKSA-N	No	4	216.151	0
60151314	Leachianol F			C28H24O7	C1=CC(=CC=C1C2C(C(C3=CC(=CC(=C23)O)O)C(C4=CC=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O	PRITZUOAMIVROM-DNZWLJDLSA-N	No	3.9	472.152	0
484757	Pallidol			C28H22O6	C1=CC(=CC=C1C2C3C(C(C4=C(C=C(C=C34)O)O)C5=CC=C(C=C5)O)C6=CC(=CC(=C26)O)O)O	YNVJOQCPHWKWSO-ZBVBGGFBSA-N	No	4.6	454.142	0
5281728	Epsilon-viniferin	C10289		C28H22O6	C1=CC(=CC=C1C=CC2=CC(=CC3=C2C(C(O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O	FQWLMRXWKZGLFI-YVYUXZJTSA-N	No	5.4	454.142	0
44387533	BOSENTAN SODIUM			C27H28N5NaO6S	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)[N-]C2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC.[Na+]	RFZVORNKUWIYLO-UHFFFAOYSA-N	Yes	NA	573.166	0
167551	ANACARDIC ACID	C10759	HMDB0029683	C22H36O3	CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	ADFWQBGTDJIESE-UHFFFAOYSA-N	No	9.5	348.266	0
5281874	Tefluthrin	C10992		C17H14ClF7O2	CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F	ZFHGXWPMULPQSE-WTKPLQERSA-N	No	5.4	418.057	0
9862	6-METHYL-5-HEPTEN-2-ONE	C07287	HMDB0035915	C8H14O	CC(=CCCC(=O)C)C	UHEPJGULSIKKTP-UHFFFAOYSA-N	No	1.9	126.104	0
58418606	UNII-5THT33P7X7			C63H125NO6	CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O	MIUIRGGKIICMBP-NFOZDHADSA-N	No	25.6	991.951	0
56841558	UNII-XPA88EAP6V			C83H132N2O20	CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C.CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C	JFLRKDZMHNBDQS-GQHNJWLYSA-N	Yes	NA	1476.937	0
151174	Tezosentan			C27H27N9O6S	CC(C)C1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC(=NC=C3)C4=NNN=N4)OCCO)OC5=CC=CC=C5OC	TUYWTLTWNJOZNY-UHFFFAOYSA-N	No	2.4	605.181	0
151171	Conivaptan	D07748	HMDB0015010	C32H26N4O2	CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6	IKENVDNFQMCRTR-UHFFFAOYSA-N	No	5.7	498.206	0
5281675	Orientin	C10114		C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O	PLAPMLGJVGLZOV-VPRICQMDSA-N	No	-0.2	448.101	0
560126	6-Mercapto-1-hexanol			C6H14OS	C(CCCS)CCO	UGZAJZLUKVKCBM-UHFFFAOYSA-N	No	1.3	134.077	0
667550	(S)-(+)-Ketoprofen	D07269	HMDB0041873	C16H14O3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O	DKYWVDODHFEZIM-NSHDSACASA-N	No	3.1	254.094	0
9571074	Cefditoren			C19H18N6O5S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	KMIPKYQIOVAHOP-JZYNXJEQSA-N	No	0.7	506.05	0
444006	cefditoren pivoxil			C25H28N6O7S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	AFZFFLVORLEPPO-DYESRHJHSA-N	No	4.7	620.118	0
17785	Nicotine-N-oxide			C10H14N2O	CN1CCCC1C2=C[N+](=CC=C2)[O-]	YHXKVHQFWVYXIC-UHFFFAOYSA-N	No	0.2	178.111	0
85364159	Glyxambi			C48H55ClN8O9	CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C.COC1C(C(C(C(O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)OC4CCOC4)O)O)O	POMOOZUJAXCEKG-QPVQWCQSSA-N	Yes	NA	922.378	0
63363	B 135			C15H12ClN3O3	CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3[N+](=O)[O-].Cl	OEUGFBQSJPZZFJ-UHFFFAOYSA-N	Yes	NA	317.057	0
130704	Pam3CSK4			C81H156N10O13S	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O	OEDPHAKKZGDBEV-GFPBKZJXSA-N	No	16.1	1509.157	0
79196	1-Ethylpiperazine			C6H14N2	CCN1CCNCC1	WGCYRFWNGRMRJA-UHFFFAOYSA-N	No	0	114.116	0
100943992	LFcinB			C144H229N47O30S3	CCC(C)C1C(=NC(C(=NC(CSSCC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NCC(=NC(C(=O)N2CCCC2C(=NC(C(=N1)O)CO)O)C)O)O)CC(C)C)O)CCCCN)O)CCCCN)O)CCSC)O)CCCNC(=N)N)O)CC3=CNC4=CC=CC=C43)O)CCC(=N)O)O)CC5=CNC6=CC=CC=C65)O)CCCNC(=N)N)O)CCCNC(=N)N)O)N=C(C(CCCCN)N=C(C(CC7=CC=CC=C7)N)O)O)C(=NC(C(C)C)C(=NC(CCCNC(=N)N)C(=NC(CCCNC(=N)N)C(=NC(C)C(=NC(CC8=CC=CC=C8)C(=NC(C)C(=O)O)O)O)O)O)O)O)O)C(C)O)O	WNFFJPOBYBQDOX-SAWFELQBSA-N	No	4.8	3193.703	0
5283005	3-keto stearic acid		HMDB0010736	C18H34O3	CCCCCCCCCCCCCCCC(=O)CC(=O)O	YQGGUZWHNVQJMF-UHFFFAOYSA-N	No	7	298.251	0
24905400	1032229-33-6			C20H22ClN3O3	CNC(=O)C1=CC(=CC=C1)NC(=O)N2CCC(CC2)OC3=CC=CC=C3Cl	DPYTYQFYDLYWHZ-UHFFFAOYSA-N	No	3.2	387.135	0
91864495	UNII-17ZS80333G			C82H119N23O27S2	CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)N1)CCC(=O)O)C(C)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)N)N)C(=O)O)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)C)CCC(=O)O	LKVFMOMQYXIFRK-KSVAIKAXSA-N	No	-10.7	1921.809	0
49836020	Birinapant	D10417		C42H56F2N8O6	CCC(C(=O)N1CC(CC1CC2=C(NC3=C2C=CC(=C3)F)C4=C(C5=C(N4)C=C(C=C5)F)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)NC)O)O)NC(=O)C(C)NC	PKWRMUKBEYJEIX-DXXQBUJASA-N	No	3.3	806.429	0
10044321	ARP 100			C17H20N2O5S	CC(C)ON(CC(=O)NO)S(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=C2	PHGLPDURIUEELR-UHFFFAOYSA-N	No	2.4	364.109	0
135402056	DETA NONOate			C4H13N5O2	C(CN(CCN)[N+](=NO)[O-])N	YNRCBOXEDICOIX-CLFYSBASSA-N	No	-1.4	163.107	0
9954185	fluacrypyrim	C18595		C20H21F3N2O5	CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2C(=COC)C(=O)OC)C(F)(F)F	MXWAGQASUDSFBG-RVDMUPIBSA-N	No	4.1	426.14	0
93528	Cloquintocet-mexyl			C18H22ClNO3	CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2	COYBRKAVBMYYSF-UHFFFAOYSA-N	No	5.5	335.129	0
130956	Minodronic acid			C9H12N2O7P2	C1=CC2=NC=C(N2C=C1)CC(O)(P(=O)(O)O)P(=O)(O)O	VMMKGHQPQIEGSQ-UHFFFAOYSA-N	No	-2.2	322.012	0
23201029	155648-60-5	D09198		C9H14N2O8P2	C1=CC2=NC=C(N2C=C1)CC(O)(P(=O)(O)O)P(=O)(O)O.O	GPAPAOGRNKUFGH-UHFFFAOYSA-N	Yes	NA	340.023	0
176457	Idaein chloride			C21H21ClO11	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]	YTMNONATNXDQJF-QSLGVYCOSA-N	Yes	NA	484.077	0
91810602	UNII-7C8YZ321E8			C20H19ClO10	C1C(C(C(C(O1)OC2=C([O+]=C3C=C(C=C(C3=C2)O)O)C4=CC(=C(C=C4)O)O)O)O)O.[Cl-]	ORTBMTXABUAMJS-HAHUOHMJSA-N	Yes	NA	454.067	0
2825690	3-Nitrobenzanthrone	C20824		C17H9NO3	C1=CC=C2C(=C1)C3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=C4C2=O	QAJOWHGESRCVLY-UHFFFAOYSA-N	No	4.1	275.058	0
129849329	3-aminobenzanthron-2-ylcysteine			C20H16N2O3S	C1=CC=C2C(=C1)C3=CC(=C(C4=C3C(=CC=C4)C2=O)N)NC(CS)C(=O)O	BKOKWAFXXWCBRO-INIZCTEOSA-N	No	3.5	364.088	0
13143216	3-aminobenzanthrone			C17H11NO	C1=CC=C2C(=C1)C3=C4C(=C(C=C3)N)C=CC=C4C2=O	ZXPXRBDYCANCCU-UHFFFAOYSA-N	No	3.6	245.084	0
129718789	S-(3-aminobenzanthron-2-yl)cysteine			C20H16N2O3S	C1=CC=C2C(=C1)C3=CC(=C(C4=C3C(=CC=C4)C2=O)N)SCC(C(=O)O)N	VLMIRNQAXOEZKT-HNNXBMFYSA-N	No	0.5	364.088	0
44626619	1199943-44-6			C21H29NO	CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C	NBMMIBNZVQFQEO-UHFFFAOYSA-N	No	5.5	311.225	0
9638	DECAFLUOROBUTANE	D05440		C4F10	C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F	KAVGMUDTWQVPDF-UHFFFAOYSA-N	No	3.8	237.984	0
67815	375-73-5			C4HF9O3S	C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F	JGTNAGYHADQMCM-UHFFFAOYSA-N	No	2.3	299.95	0
67818	Perfluoroheptanoic acid			C7HF13O2	C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	ZWBAMYVPMDSJGQ-UHFFFAOYSA-N	No	4.3	363.977	0
24825740	AZD-5423			C25H21F4N3O3	CC(C(C1=CC(=CC=C1)OC)OC2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)F)NC(=O)C(F)(F)F	FCNQMDSJHADDFT-WNSKOXEYSA-N	No	5.7	487.152	0
194483	PgNpS			C43H52N8O11S2	CC(C)(C)OC(=O)NCCC(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC2=CN(C3=CC=CC=C32)SC4=CC=CC=C4[N+](=O)[O-])N	WAQHPVZIMKXYPO-YDPTYEFTSA-N	No	1.4	920.32	0
6918554	Indacaterol	D09318	HMDB0015608	C24H28N2O3	CCC1=C(C=C2CC(CC2=C1)NCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC	QZZUEBNBZAPZLX-QFIPXVFZSA-N	No	3.3	392.21	0
61012	2-(Diethylamino)ethyl methacrylate			C10H19NO2	CCN(CC)CCOC(=O)C(=C)C	SJIXRGNQPBQWMK-UHFFFAOYSA-N	No	1.9	185.142	0
74897	4-Phenylbutyronitrile			C10H11N	C1=CC=C(C=C1)CCCC#N	ICMVGKQFVMTRLB-UHFFFAOYSA-N	No	2.2	145.089	0
9931891	MRE-269			C25H29N3O3	CC(C)N(CCCCOCC(=O)O)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3	OJQMKCBWYCWFPU-UHFFFAOYSA-N	No	4.5	419.221	0
11705608	APD668			C21H24FN5O5S	CC(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)F	XTRUQJBVQBUKSQ-UHFFFAOYSA-N	No	2.7	477.148	0
5281321	Cucurbitacin I	C08800		C30H42O7	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C	NISPVUDLMHQFRQ-MKIKIEMVSA-N	No	2.7	514.293	0
119607	Valdecoxib	"D02709;C21552"	HMDB0005033	C16H14N2O3S	CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N	LNPDTQAFDNKSHK-UHFFFAOYSA-N	No	2.6	314.073	0
6441809	2-Propyl-2,4-pentadienoic acid	C16656	HMDB0060682	C8H12O2	CCCC(=CC=C)C(=O)O	UUILWXIBBZVJDU-FNORWQNLSA-N	No	2.4	140.084	0
6384266	Physalin		HMDB0035705	C72H116O4	CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C	XACHQDDXHDTRLX-HZXCUAKRSA-N	No	26.7	1044.887	0
12314218	Physalin A		HMDB0033773	C28H30O10	CC12CC(C3(C45C1C(=O)C(O4)(C6C(CCC5(C(=O)O3)O)C7(C(=CC6O)CC=CC7=O)C)O)C)OC(=O)C2=C	VELDODQHYQSJOF-UHFFFAOYSA-N	No	0	526.184	0
431071	PHYSALIN D		HMDB0034353	C28H32O11	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C	DUGJJSWZRHBJJK-UHFFFAOYSA-N	No	-0.8	544.194	0
23597337	Physalin L		HMDB0034341	C28H32O10	CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=O)CC=CC7=CC5O)C)O)C	CUSXWWXXAPEFHY-UHFFFAOYSA-N	No	-0.1	528.2	0
491941	Pritelivir			C18H18N4O3S2	CC1=C(SC(=N1)N(C)C(=O)CC2=CC=C(C=C2)C3=CC=CC=N3)S(=O)(=O)N	IVZKZONQVYTCKC-UHFFFAOYSA-N	No	2.1	402.082	0
132487567	Linoleyl Ferulate			C28H42O4	CCCCCC=CCC=CCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC	ZECFNMNXIPKLFB-UWDCZPTCSA-N	No	9.1	442.308	0
6440079	Hexadecyl ferulate			C26H42O4	CCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC	ZISDTRGMDDVTKY-CZIZESTLSA-N	No	9.6	418.308	0
49768312	C28A3			C154H231N41O52S2	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)CC)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC4CSSCC(NC(=O)C(NC(=O)C(NC4=O)CCC(=O)N)CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC5=CNC6=CC=CC=C65)N	ILYJGNRBRQGVSH-GGIJLFFHSA-N	No	-21.3	3551.617	0
45375953	1224844-38-5	D11183		C15H15N7O	CC(C)N1C2=C(C(=N1)C3=CC4=C(C=C3)OC(=N4)N)C(=NC=N2)N	GYLDXIAOMVERTK-UHFFFAOYSA-N	No	1.7	309.134	0
36218	2,4,4',5-TETRACHLOROBIPHENYL			C12H6Cl4	C1=CC(=CC=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl	TULCXSBAPHCWCF-UHFFFAOYSA-N	No	6.7	291.919	0
40172	2,2',3,4',5,5'-HEXACHLOROBIPHENYL			C12H4Cl6	C1=C(C=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl	BQHCQAQLTCQFJZ-UHFFFAOYSA-N	No	7.1	359.841	0
12562545	Pyrazolam			C16H12BrN5	CC1=NN=C2N1C3=C(C=C(C=C3)Br)C(=NC2)C4=CC=CC=N4	BGRWSFIQQPVEML-UHFFFAOYSA-N	No	1.4	353.028	0
12947024	Flubromazepam			C15H10BrFN2O	C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3F	ZRKDDZBVSZLOFS-UHFFFAOYSA-N	No	3	331.996	0
827322	Deschloroetizolam			C17H16N4S	CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4)C	JIOBORXCOGMHSV-UHFFFAOYSA-N	No	2	308.11	0
33258	Allura Red AC			C18H14N2Na2O8S2	CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]	CEZCCHQBSQPRMU-UHFFFAOYSA-L	Yes	NA	495.999	0
25469	Sodium antimony			Na3O4Sb	[O-][Sb](=O)([O-])[O-].[Na+].[Na+].[Na+]	NSBGJRFJIJFMGW-UHFFFAOYSA-N	Yes	NA	253.853	0
129628369	antimony gluconate			C18H33O21Sb	C(C(C(C(C(C(=O)O[Sb](OC(=O)C(C(C(C(CO)O)O)O)O)OC(=O)C(C(C(C(CO)O)O)O)O)O)O)O)O)O	GXCZIRBNDQXAKR-OPDGVEILSA-K	No	NA	706.055	0
6327428	Trimethoxysilane			C3H9O3Si	CO[Si](OC)OC	PZJJKWKADRNWSW-UHFFFAOYSA-N	No	NA	121.032	0
129664900	alanine acetate			C5H9NO4	CC(C(=O)OOC(=O)C)N	LMYARNVSFPOPPM-UHFFFAOYSA-N	No	-0.3	147.053	0
289818	58828-90-3			C4H11NO2	CN(C)C.C(=O)O	UPVCRZBVVOXMDA-UHFFFAOYSA-N	Yes	NA	105.079	0
443597	Everninomicin	C12050		C70H97Cl2NO38	CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(C(C4(O3)C)O)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(CO9)OC(=O)C2=C(C=C(C=C2C)O)O)OCO1)O)COC)O)C)C)OC1CC(C(C(O1)C)OC)(C)[N+](=O)[O-])OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C	UPADRKHAIMTUCC-JBNGTWNESA-N	No	1.5	1629.507	0
35803	Ciclobendazole	D03623		C13H13N3O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3CC3	OXLKOMYHDYVIDM-UHFFFAOYSA-N	No	1.6	259.096	0
16683028	Alufibrate	D01208		C20H22AlCl2O7	CC(C)(C(=O)O[Al]OC(=O)C(C)(C)OC1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl.O	RSMSFENOAKAUJU-UHFFFAOYSA-L	Yes	NA	471.056	0
92141	2-Butanol, 4,4'-oxybis-			C8H18O3	CC(CCOCCC(C)O)O	AFSYRVDDZGJTIL-UHFFFAOYSA-N	No	0.3	162.126	0
23324970	dihydroxydibutyl ether			C8H18O3	CCCCOC(CCC)(O)O	RKKMGBFMGXXTMF-UHFFFAOYSA-N	No	1.3	162.126	0
12788355	Halopredone	D08036		C21H25BrF2O5	CC12CC(C3(C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C(=CC43C)Br)F)F)O	MYZDPUZXMFCPMU-LRIWMWCYSA-N	No	2.2	474.085	0
91667	halopredone acetate	D01743		C25H29BrF2O7	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C(=CC43C)Br)F)F)O)C)OC(=O)C	YCISZOVUHXIOFY-HKXOFBAYSA-N	No	2.7	558.106	0
87731529	iodo-2-deoxyuridine			C9H11IN2O5	C1C(C(OC1N2C=CC(=O)N(C2=O)I)CO)O	OBXRQNOIRWLWLF-SHYZEUOFSA-N	No	-0.8	353.971	0
229860	11-Epicortisol			C21H30O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	JYGXADMDTFJGBT-MKIDGPAKSA-N	No	1.6	362.209	0
64390	1-[4-(1-adamantyloxy)phenyl]piperidine			C21H29NO	C1CCN(CC1)C2=CC=C(C=C2)OC34CC5CC(C3)CC(C5)C4	NMFLMLJPBJHWSE-UHFFFAOYSA-N	No	5.5	311.225	0
3002041	23945-50-8			C5H4N2O3S	C1=C(C(=O)NC(=S)N1)C(=O)O	XKHWTDCFQVKNHW-UHFFFAOYSA-N	No	-0.1	171.994	0
129630394	inositol tetraphosphate			C6O22P4	C123C45C6(C78C9(C1(OOP(=O)(OO7)OO9)OP(=O)(O2)O4)OP(=O)(O8)O6)OOP(=O)(OO3)OO5	XNODIVWAJGWJMZ-HMKCZADVSA-N	No	-4.5	547.783	0
29269	Lysinoalanine			C9H19N3O4	C(CCNCC(C(=O)O)N)CC(C(=O)O)N	IMSOBGJSYSFTKG-PKPIPKONSA-N	No	-6.3	233.138	0
66535	84-52-6	C05822		C9H14N3O8P	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)O)O	UOOOPKANIPLQPU-XVFCMESISA-N	No	-3.8	323.052	0
6442702	UNII-JF96CC1R0T			C23H31NS	CC(C)(C)CC1=CC=C(S1)C(=CCCN2CCCC2)C3=CC=CC=C3	HZZXGWBOCXDVLV-MTJSOVHGSA-N	No	7	353.218	0
20079	TRICHLOROACETIC ANHYDRIDE			C4Cl6O3	C(=O)(C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl	MEFKFJOEVLUFAY-UHFFFAOYSA-N	No	3.6	307.795	0
67810	Heptafluorobutyryl chloride			C4ClF7O	C(=O)(C(C(C(F)(F)F)(F)F)(F)F)Cl	WFELVFKXQJYPSL-UHFFFAOYSA-N	No	3.2	231.953	0
92745	5beta-Pregnane-3,20-dione	C05479		C21H32O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	XMRPGKVKISIQBV-XWOJZHJZSA-N	No	4.4	316.24	0
75452	4-Methoxybenzylamine			C8H11NO	COC1=CC=C(C=C1)CN	IDPURXSQCKYKIJ-UHFFFAOYSA-N	No	0.8	137.084	0
2714	C-Quens			C23H29ClO4	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C	QMBJSIBWORFWQT-UHFFFAOYSA-N	No	3.6	404.175	0
129671317	p-tosyl arginine methyl ester			C14H22N4O4S	CC1=CC=C(C=C1)S(=O)(=O)C(CCN=C(N)N)C(C(=O)OC)N	PXYAJVAXLPLMOF-UHFFFAOYSA-N	No	-0.6	342.136	0
10708911	CHEMBL83071			C13H18N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCCC(=O)O	HUQNVYNWCHQBQJ-UHFFFAOYSA-N	No	0	294.133	0
14926	Sorbitan monolaurate			C18H34O6	CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	LWZFANDGMFTDAV-IOVMHBDKSA-N	No	3.7	346.236	0
159273	Corticosterone-21-hemisuccinate			C25H34O7	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COC(=O)CCC(=O)O)C)O	KEECMXYFGNWLEA-BIGDRKAKSA-N	No	1.9	446.23	0
191382	55687-31-5			C9H5F3N2O2	C1=CC2=C(C=C1C(F)(F)F)NC(=O)C(=O)N2	BQNVOJRAHONGMT-UHFFFAOYSA-N	No	1.1	230.03	0
2724103	CUPFERRON			C6H9N3O2	C1=CC=C(C=C1)N(N=O)[O-].[NH4+]	GDEBSAWXIHEMNF-UHFFFAOYSA-O	Yes	NA	155.069	0
14135085	UNII-998618J8ZV			C19H32O2	CC12CCC3C(C1CCC2O)CCC4(C3(CCCC4)C)O	PPFACNUFBRJTNH-WRYXYBQESA-N	No	3.9	292.24	0
21119310	Non-ovlon			C43H55ClO6	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	UXABTFQMPIXAJM-RDAOZNBXSA-N	Yes	NA	702.369	0
5281067	Brompheniramine maleate	D00663		C20H23BrN2O4	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O	SRGKFVAASLQVBO-BTJKTKAUSA-N	Yes	NA	434.084	0
68722	Pivoxazepam			C20H19ClN2O3	CC(C)(C)C(=O)OC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	FTJLKTBLZOULCL-UHFFFAOYSA-N	No	4.4	370.108	0
92163	Prilocaine hydrochloride	D01243		C13H21ClN2O	CCCNC(C)C(=O)NC1=CC=CC=C1C.Cl	BJPJNTKRKALCPP-UHFFFAOYSA-N	Yes	NA	256.134	0
125272	3-O-Methyldobutamine			C19H25NO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)OC	OZOWSEZQQABCMM-UHFFFAOYSA-N	No	3.1	315.183	0
14941	Calsil	D03309		Ca2O4Si	[O-][Si]([O-])([O-])[O-].[Ca+2].[Ca+2]	JHLNERQLKQQLRZ-UHFFFAOYSA-N	Yes	NA	171.882	0
54601828	Cystaphos			C2H8NNaO3PS+	C(CSP(=O)(O)O)N.[Na+]	VZEGNYNPDZDIRW-UHFFFAOYSA-N	Yes	NA	179.986	1
11286760	cysteamine phosphate			C2H10NO4PS	C(CS)N.OP(=O)(O)O	PVFLVRWZVJAUAJ-UHFFFAOYSA-N	Yes	NA	175.007	0
129722413	cysteamine sulphate			C2H5NO4S2	C(C1(OS(=O)(=O)O1)S)N	LJBPYOZZXWXAEY-UHFFFAOYSA-N	No	-1.1	170.966	0
99950	Phorbolol myristate acetate			C36H58O8	CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C	YECLJVFSJHLBMZ-UHFFFAOYSA-N	No	5.7	618.413	0
85040	6,6'-Dithiodinicotinic acid			C12H8N2O4S2	C1=CC(=NC=C1C(=O)O)SSC2=NC=C(C=C2)C(=O)O	GSASOFRDSIKDSN-UHFFFAOYSA-N	No	1.6	307.993	0
161524	Isobutylene/MA copolymer			C8H10O3	CC(=C)C.C1=CC(=O)OC1=O	RPOCFUQMSVZQLH-UHFFFAOYSA-N	Yes	NA	154.063	0
71774918	N,N',N'',N'''-Tetraacetyl chitotetraose			C32H54N4O21	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(OC(C(C3O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)CO)CO)O)O	VDENSBHPZQKGGL-PNWIGLAMSA-N	No	-9.3	830.328	0
135413508	Efrotomycin			C59H88N2O20	CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC)O)OC)OC)O)O)O	ASOJLQIBBYOFDE-VVMNNACMSA-N	No	3.4	1144.593	0
135452521	Mocimycin			C43H60N2O12	CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(C=CNC2=O)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O	HMSYAPGFKGSXAJ-GFNGQHCCSA-N	No	3.8	796.415	0
191576	4-{3-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,1-dioxido-3h-2,1-benzoxathiol-3-yl}-5-methyl-2-(propan-2-yl)phenyl dihydrogen phosphate			C27H31O8PS	CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)OP(=O)(O)O)C(C)C)C(C)C)O	VCCIAAPOKIZVON-UHFFFAOYSA-N	No	4.9	546.148	0
129628344	cholesterol peroxide			C27H44O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(C5(CC(C4)O)OO5)C)C	DOXDAAHEONQCBN-LCLPRCNVSA-N	No	7.8	416.329	0
46037	Suxethonium			C16H34N2O4+2	CC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC	DIWYJMPVHQDIMM-UHFFFAOYSA-N	No	0.7	318.252	2
198350	BL 3849A			C18H27Cl2N5	CC1=CC2=C(C=C1)C(=C3C(=NN(C3=N2)C)C)NCCCN(C)C.Cl.Cl	JCWJDJQIOSMABY-UHFFFAOYSA-N	Yes	NA	383.164	0
7200	2-Hydroxybenzaldehyde oxime			C7H7NO2	C1=CC=C(C(=C1)C=NO)O	ORIHZIZPTZTNCU-UHFFFAOYSA-N	No	1.5	137.048	0
198184	2,8-Dibenzylcyclooctanone			C22H26O	C1CCC(C(=O)C(CC1)CC2=CC=CC=C2)CC3=CC=CC=C3	QRZUPJILJVGUFF-UHFFFAOYSA-N	No	6	306.198	0
8093	Octan-2-one		HMDB0031294	C8H16O	CCCCCCC(=O)C	ZPVFWPFBNIEHGJ-UHFFFAOYSA-N	No	2.4	128.12	0
29251	2-HEXADECANONE		HMDB0031052	C16H32O	CCCCCCCCCCCCCCC(=O)C	XCXKZBWAKKPFCJ-UHFFFAOYSA-N	No	6.8	240.245	0
79668	2-Acetoxybenzoyl chloride			C9H7ClO3	CC(=O)OC1=CC=CC=C1C(=O)Cl	DSGKWFGEUBCEIE-UHFFFAOYSA-N	No	2.2	198.008	0
83972	Davercin			C38H65NO14	CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C	NKLGIWNNVDPGCA-AOTCXZJYSA-N	No	4.1	759.441	0
24722	DEMETON			C16H38O6P2S4	CCOP(=O)(OCC)SCCSCC.CCOP(=S)(OCC)OCCSCC	FAXIJTUDSBIMHY-UHFFFAOYSA-N	Yes	NA	516.103	0
164887	Ferric acetate			C6H9FeO6	CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Fe+3]	PVFSDGKDKFSOTB-UHFFFAOYSA-K	Yes	NA	232.975	0
100097	Gly-gly-his			C10H15N5O4	C1=C(NC=N1)CC(C(=O)O)NC(=O)CNC(=O)CN	PDAWDNVHMUKWJR-UHFFFAOYSA-N	No	-4.5	269.112	0
667492	Methisazone	D02496		C10H10N4OS	CN1C2=CC=CC=C2C(=C1O)N=NC(=S)N	TTZUCVNWOZLIGL-UHFFFAOYSA-N	No	2	234.058	0
14286	2-ACETYLPYRIDINE		HMDB0035281	C7H7NO	CC(=O)C1=CC=CC=N1	AJKVQEKCUACUMD-UHFFFAOYSA-N	No	0.9	121.053	0
2732427	2-Acetylpyridine thiosemicarbazone			C8H10N4S	CC(=NNC(=S)N)C1=CC=CC=N1	RIFVPOHZBSIFRL-UHFFFAOYSA-N	No	0.7	194.063	0
10083345	UNII-2M6OWM0JJ2			C13H16N2O3	CCOC(=O)C(CC1=CNC2=C1C=C(C=C2)O)N	HIHZWVKQSWRKCO-NSHDSACASA-N	No	1.8	248.116	0
135400688	8-AZAXANTHINE			C4H3N5O2	C12=NNN=C1NC(=O)NC2=O	KVGVQTOQSNJTJI-UHFFFAOYSA-N	No	-1.2	153.029	0
30199	A 309			C9H9NO2	CC1NC(=O)C2=CC=CC=C2O1	MOFJSTXFUSYCDO-UHFFFAOYSA-N	No	1.5	163.063	0
22295806	15alpha-hydroxyestrone			C18H22O3	CC12CCC3C(C1C(CC2=O)O)CCC4=C3C=CC(=C4)O	FDFNTZDUOBCJMD-DMHIMHRUSA-N	No	2.2	286.157	0
66418	15alpha-Hydroxyestradiol			C18H24O3	CC12CCC3C(C1C(CC2O)O)CCC4=C3C=CC(=C4)O	QVQMPLATUBCZMQ-GVLSGGHMSA-N	No	3	288.173	0
719408	1-phenyl-3-(2-thiazolyl)-2-thiourea			C10H9N3S2	C1=CC=C(C=C1)NC(=S)NC2=NC=CS2	GCZZOZBWAZHCAN-UHFFFAOYSA-N	No	2.4	235.024	0
13266	PHENFORMIN HYDROCHLORIDE	D08352		C10H16ClN5	C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl	YSUCWSWKRIOILX-UHFFFAOYSA-N	Yes	NA	241.109	0
219950	9-Phenanthrenemethanol			C15H12O	C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)CO	YTBUBUXQLGFKKL-UHFFFAOYSA-N	No	3.5	208.089	0
150890	16-Oxoandrostenediol			C19H28O3	CC12CCC(CC1=CCC3C2CCC4(C3CC(=O)C4O)C)O	AKRBLZKRYPEVIK-PEMPUTJUSA-N	No	2.4	304.204	0
28094582	Diiodotyrosine			C9H8I2NO3-	C1=C(C=C(C(=C1I)[O-])I)CC(C(=O)[O-])[NH3+]	NYPYHUZRZVSYKL-ZETCQYMHSA-M	No	0.8	431.859	-1
93690	6,7-Dichloro-5-hydroxy-2-methyl-2-phenylindan-1-one			C16H12Cl2O2	CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)O)C3=CC=CC=C3	FNKRIDAPUUDBPN-UHFFFAOYSA-N	No	4.6	306.021	0
12893657	rubidium silicate			O3Rb2Si	[O-][Si](=O)[O-].[Rb+].[Rb+]	AVACWSHVNQVUDL-UHFFFAOYSA-N	Yes	NA	245.785	0
123911	phosphohistidine			C6H10N3O5P	C1=C(NC=N1)CC(C(=O)O)NP(=O)(O)O	FDIKHVQUPVCJFA-YFKPBYRVSA-N	No	-2.1	235.036	0
13964	HETERONIUM BROMIDE	D04434		C18H22BrNO3S	C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O)C.[Br-]	SHPIBZXFYWMQBR-UHFFFAOYSA-M	Yes	NA	411.05	0
162287	UNII-XX90DN99PA			C15H15N3O5S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO	IOFHZPVEQXTSQW-BXUZGUMPSA-N	No	-1.7	381.045	0
53925925	nitrofurylthiazole			C7H4N2O3S	C1=COC(=C1)C2=NC(=CS2)[N+](=O)[O-]	INUCFGLIAFNMDB-UHFFFAOYSA-N	No	1.9	195.994	0
17534	6-AMINOCHRYSENE			C18H13N	C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)N	KIVUHCNVDWYUNP-UHFFFAOYSA-N	No	5	243.105	0
17117	Ethyl mercury			C2H5Hg	CC[Hg]	PJDVOLYULHZZAG-UHFFFAOYSA-N	No	NA	231.01	0
22979	Pigment Red 23			C24H17N5O7	COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O	SOFRHZUTPGJWAM-UHFFFAOYSA-N	No	5.6	487.113	0
129727532	glyceryl triolein			C60H110O8	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)C(CCCCCCC=CCCCCCCCC)CC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC	BLQRUPDPISMARA-IUPFWZBJSA-N	No	21.5	958.82	0
16219022	21653-40-7			C19H23ClN6O4	C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-].Cl	DEOKFPFLXFNAON-NTISSMGPSA-N	Yes	NA	434.147	0
5282492	Betamethasone 17-benzoate	D02286		C29H33FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)OC(=O)C5=CC=CC=C5)C)O)F)C	SOQJPQZCPBDOMF-YCUXZELOSA-N	No	3.9	496.226	0
910	Formylkynurenine		HMDB0001200	C11H12N2O4	C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O	BYHJHXPTQMMKCA-UHFFFAOYSA-N	No	-2.3	236.08	0
13848065	Pentex			C18H36N2S3	CCCCN(CCCC)C(=S)SC(=S)N(CCCC)CCCC	LEOJDCQCOZOLTQ-UHFFFAOYSA-N	No	6.7	376.204	0
22833661	N-Acetyl-D-galactosamine 1-phosphate		HMDB0006480	C8H16NO9P	CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O	FZLJPEPAYPUMMR-KEWYIRBNSA-N	No	-3.7	301.056	0
13966	CARCAINIUM CHLORIDE			C18H22ClN3O2	C[N+](C)(CC(=O)NC1=CC=CC=C1)CC(=O)NC2=CC=CC=C2.[Cl-]	YGCONRRHHMKQRL-UHFFFAOYSA-N	Yes	NA	347.14	0
8072	2-(ETHYLAMINO)ETHANOL			C4H11NO	CCNCCO	MIJDSYMOBYNHOT-UHFFFAOYSA-N	No	-0.5	89.084	0
25474	ROSE BENGAL		HMDB0036613	C20H4Cl4I4O5	C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O	VDNLFJGJEQUWRB-UHFFFAOYSA-N	No	7.6	973.496	0
53888573	propane butane			C7H18	CCC.CCCC	HOWJQLVNDUGZBI-UHFFFAOYSA-N	Yes	NA	102.141	0
3017068	Docosanal			C22H44O	CCCCCCCCCCCCCCCCCCCCCC=O	ULCXRAFXRZTNRO-UHFFFAOYSA-N	No	10.3	324.339	0
71432	Iosumetic acid	D04591		C13H15I3N2O3	CCN(C1=C(C=C(C(=C1I)NC)I)I)C(=O)CCC(=O)O	IGSPYLOKMDUVEX-UHFFFAOYSA-N	No	3	627.822	0
3030618	2-(phenylamino)-1-(piperidin-1-yl)ethan-1-one			C13H18N2O	C1CCN(CC1)C(=O)CNC2=CC=CC=C2	HSBBNLFNMOOMMR-UHFFFAOYSA-N	No	2.3	218.142	0
23690443	Methohexital sodium	D00712		C14H17N2NaO3	CCC#CC(C)C1(C(=O)N=C(N(C1=O)C)[O-])CC=C.[Na+]	KDXZREBVGAGZHS-UHFFFAOYSA-M	Yes	NA	284.114	0
6433345	RIFAMIDE	D02553		C43H58N2O13	CCN(CC)C(=O)COC1=C2C3=C(C(=C1)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)C)O	VFYNXKZVOUXHDX-VDPUEHCXSA-N	No	5.5	810.394	0
72765653	2,2-dimethyl			C13H18O3	CC(=O)C1CC2C=CC1C3C2OC(O3)(C)C	ILZWPTAKKRENHR-UHFFFAOYSA-N	No	1.1	222.126	0
440569	Ribosylimidazole acetic acid	C05131	HMDB0002331	C10H14N2O6	C1=C(N=CN1C2C(C(C(O2)CO)O)O)CC(=O)O	AHPWEWASPTZMEK-PEBGCTIMSA-N	No	-2.1	258.085	0
23688663	Sodium salicylamide			C7H6NNaO2	C1=CC=C(C(=C1)C(=O)N)[O-].[Na+]	QPBKUJIATWTGHV-UHFFFAOYSA-M	Yes	NA	159.03	0
23663629	Sodium gentisate			C7H5NaO4	C1=CC(=C(C=C1O)C(=O)[O-])O.[Na+]	MOIJZWWOFOQFMH-UHFFFAOYSA-M	Yes	NA	176.009	0
15078	Guanazole			C2H5N5	C1(=NC(=NN1)N)N	PKWIYNIDEDLDCJ-UHFFFAOYSA-N	No	-0.7	99.054	0
82178	7724-15-4			C17H15NO3S	CC1=CC=C(C=C1)NC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)O	VTRBOZNMGVDGHY-UHFFFAOYSA-N	No	3.8	313.077	0
216278	37770-79-9			C11H10O4	COC1=CC=CC2=C1OC=C(C2=O)CO	JJLDSEURXVLQMK-UHFFFAOYSA-N	No	1.2	206.058	0
167305	Clorazepate dipotassium			C16H11ClK2N2O4	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[OH-].[K+].[K+]	QCHSEDTUUKDTIG-UHFFFAOYSA-L	Yes	NA	407.968	0
107940	Phytoporphyrin			C33H34N4O3	CCC1=C(C2=CC3=NC(=C4CC(=C5C4=NC(=C5C)C=C6C(=C(C(=N6)C=C1N2)C)CC)O)C(=C3C)CCC(=O)O)C	MNBHFGISVAFDMQ-UHFFFAOYSA-N	No	2.1	534.263	0
6427031	Arg-Phe-Ala			C18H28N6O4	CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)N	CZUHPNLXLWMYMG-FPMFFAJLSA-N	No	-4.4	392.217	0
21115540	phosphoribose			C5H11O8P	C(C(C(C(C=O)OP(=O)(O)O)O)O)O	DILVWDXOASDRPN-MROZADKFSA-N	No	-3.9	230.019	0
67534	Depramine			C19H22N2	CN(C)CCCN1C2=CC=CC=C2C=CC3=CC=CC=C31	AFBYHZACPPSJKD-UHFFFAOYSA-N	No	5	278.178	0
87194634	hydrate trichloroethanol			C2H5Cl3O2	C(C(Cl)(Cl)Cl)O.O	LFNKQUXARBEPOI-UHFFFAOYSA-N	Yes	NA	165.936	0
159415	Calcium aluminate			Al2CaO4	[O-][Al]=O.[O-][Al]=O.[Ca+2]	XFWJKVMFIVXPKK-UHFFFAOYSA-N	Yes	NA	157.905	0
3081419	Nitroxinil meglumate			C14H20IN3O8	CNCC(C(C(C(CO)O)O)O)O.C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C#N	LCQWIOIUMDABGD-WZTVWXICSA-N	Yes	NA	485.03	0
54524291	50275-66-6			C12H13NO3	CN1C(=O)CC(C1=O)(CO)C2=CC=CC=C2	YSAJSJFXHIRBLF-UHFFFAOYSA-N	No	0.5	219.09	0
53953943	UNII-57959QO1M0			C22H30O3	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)C(CC34C)CO	JGJFMZZHCOKXHX-DUGPHZPDSA-N	No	3.4	342.219	0
33770	OXISURAN	D05305		C8H9NO2S	CS(=O)CC(=O)C1=CC=CC=N1	DSWLRNLRVBAVFC-UHFFFAOYSA-N	No	0.1	183.035	0
20848951	3b,16a-Dihydroxyandrostenone sulfate		HMDB0062611	C19H28O6S	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)OS(=O)(=O)O	ALBNSVAJDFJRKQ-DNKQKWOHSA-N	No	2.3	384.161	0
129669671	ethanol-fructose			C8H14O6	C1CC(C(=O)C1O)(C(C(CO)O)O)O	BRGCYQIUAWFJIB-NNVBCLQISA-N	No	-1.7	206.079	0
129630454	ornithinoalanine			C8H17N3O4	CC(C(=O)O)NNC(CCCN)C(=O)O	SASQZAHGHYBUPE-WDSKDSINSA-N	No	-5.6	219.122	0
7021877	Boc-Ala-ONp			C14H18N2O6	CC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C	SUHFNHHZORGDFI-VIFPVBQESA-N	No	2.6	310.116	0
5283070	PGF1beta			C20H36O5	CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O	DZUXGQBLFALXCR-JQXWHSLNSA-N	No	3.5	356.256	0
12302722	cephalosporanic acid			C10H11NO5S	CC(=O)OCC1=C(N2C(CC2=O)SC1)C(=O)O	YGBFLZPYDUKSPT-MRVPVSSYSA-N	No	-0.8	257.036	0
135400916	Inosine dialdehyde			C10H10N4O5	C1=NC2=C(C(=O)N1)N=CN2C(C=O)OC(CO)C=O	RGWOFTGZWJGPHG-NKWVEPMBSA-N	No	-2	266.065	0
23674254	oxolinic acid sodium salt			C13H10NNaO5	CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)[O-].[Na+]	WANXPWCBQXXPFK-UHFFFAOYSA-M	Yes	NA	283.046	0
6919008	oxolinate			C13H10NO5-	CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)[O-]	KYGZCKSPAKDVKC-UHFFFAOYSA-M	No	2.3	260.056	-1
101850	11-Ketoetiocholanolone	C14552	HMDB0006031	C19H28O3	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O	IUNYGQONJQTULL-UKZLPJRTSA-N	No	2.4	304.204	0
120526	Pyrazinecarboxamide, N-(piperidinomethyl)-			C11H16N4O	C1CCN(CC1)CNC(=O)C2=NC=CN=C2	BPRFUDZYPUTVJX-UHFFFAOYSA-N	No	0.4	220.132	0
21989274	hydroxymethylcytosine			C5H7N3O2	C1=CN(C(=O)N=C1N)CO	MJEQLGCFPLHMNV-UHFFFAOYSA-N	No	-1.2	141.054	0
273362	2901-76-0			C16H15NO3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2	NPKISZUVEBESJI-UHFFFAOYSA-N	No	2.8	269.105	0
16644	1-Benzylguanidine			C8H11N3	C1=CC=C(C=C1)CN=C(N)N	ABSNGNUGFQIDDO-UHFFFAOYSA-N	No	0.3	149.095	0
3484	L-Glutamic acid gamma-monohydroxamate			C5H10N2O4	C(CC(=O)NO)C(C(=O)O)N	YVGZXTQJQNXIAU-UHFFFAOYSA-N	No	-4.4	162.064	0
118749	UNII-K3141VKX05			C16H12FIN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)I)C3=CC=CC=C3F	WKDHPXLDPOYJMH-UHFFFAOYSA-N	No	3.1	393.998	0
159365	19-Norspiroxenone			C21H30O2	CC12CCC3C(C1CCC24CCCO4)CCC5=CC(=O)CCC35	UVAQHLGVSKJLTI-XUDSTZEESA-N	No	3.5	314.225	0
129637099	Diphenylhydantoin Salicylate			C22H16N2O5	C1=CC=C(C=C1)N2C(C(=O)N(C2=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4O	DLLHVRMCFWMJKQ-UHFFFAOYSA-N	No	4.3	388.106	0
5364430	Ethyl elaidate		HMDB0034451	C20H38O2	CCCCCCCCC=CCCCCCCCC(=O)OCC	LVGKNOAMLMIIKO-VAWYXSNFSA-N	No	8	310.287	0
16132205	UNII-1GK8Y411DQ			C62H97N23O26	CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)N	JBJPODJOGAFSNE-FMJYRCEQSA-N	No	-18.1	1579.698	0
2761487	138662-63-2			C20H23NO4	CC(C)(C)OC(=O)NC(C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)O	TYJDOLCFYZSNQC-KRWDZBQOSA-N	No	4	341.163	0
31315	Oxyphenisatin	D08326		C20H15NO3	C1=CC=C2C(=C1)C(C(=O)N2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	SJDACOMXKWHBOW-UHFFFAOYSA-N	No	3.2	317.105	0
12207008	Medazepam hydrochloride	D04882		C16H16Cl2N2	CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.Cl	XBWAZCLHZCFCGK-UHFFFAOYSA-N	Yes	NA	306.069	0
447448	N-BUTANOYL-GLUCOSAMINE			C10H19NO6	CCCC(=O)NC1C(C(C(OC1O)CO)O)O	RPJMPMDUKSRLLF-QXOHVQIXSA-N	No	-0.9	249.121	0
12086638	N-Hexanoyl-D-glucosamine			C12H23NO6	CCCCCC(=O)NC1C(C(C(OC1O)CO)O)O	HXYXZDBHBFMFTN-IZDZDGOPSA-N	No	0.2	277.153	0
9837455	Ala-His			C9H14N4O3	CC(C(=O)NC(CC1=CN=CN1)C(=O)O)N	XZWXFWBHYRFLEF-FSPLSTOPSA-N	No	-3.5	226.107	0
8620	PENTACHLOROTHIOPHENOL			C6HCl5S	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)S	LLMLGZUZTFMXSA-UHFFFAOYSA-N	No	5.2	281.821	0
3014314	Benzenethiol, 2,3,4,5-tetrachloro-			C6H2Cl4S	C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)S	RQRZJGHZAPYDCZ-UHFFFAOYSA-N	No	4.7	247.86	0
20442	4408-81-5			C11H18N2O8	CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	XNCSCQSQSGDGES-UHFFFAOYSA-N	No	-5.4	306.106	0
66444	Conovid			C41H52O4	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC	YEXIOUZEXADMJW-HHWOBMLOSA-N	Yes	NA	608.387	0
10715	Apronal	D03975		C9H16N2O2	CC(C)C(CC=C)C(=O)NC(=O)N	KSUUMAWCGDNLFK-UHFFFAOYSA-N	No	1.7	184.121	0
3032611	Copper glycinate			C4H8CuN2O4	C(C(=O)[O-])N.C(C(=O)[O-])N.[Cu+2]	VVYPIVJZLVJPGU-UHFFFAOYSA-L	Yes	NA	210.978	0
68505	1,3-Dimercapto-2-propanol			C3H8OS2	C(C(CS)O)S	WNPSAOYKQQUALV-UHFFFAOYSA-N	No	0.2	124.002	0
18455035	oxadiazolidine			C2H6N2O	C1CONN1	DTHHUAXKOMWYBI-UHFFFAOYSA-N	No	-0.6	74.048	0
101661362	HOJJZXINRFKRGT-ICTRCEJOSA-N			C23H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC)O)O	HOJJZXINRFKRGT-ICTRCEJOSA-N	No	4	394.272	0
5322	sulfacytine	D02519	HMDB0015412	C12H14N4O3S	CCN1C=CC(=NC1=O)NS(=O)(=O)C2=CC=C(C=C2)N	SIBQAECNSSQUOD-UHFFFAOYSA-N	No	0.1	294.079	0
9877341	Tri-hydroxymethylaminomethane			C2H7NO3	CNC(O)(O)O	FYFFGSSZFBZTAH-UHFFFAOYSA-N	No	-2.1	93.043	0
20344343	3-Pyridinesulfonic acid, sodium salt			C5H5NNaO3S+	C1=CC(=CN=C1)S(=O)(=O)O.[Na+]	CQSNULMCHIOCCX-UHFFFAOYSA-N	Yes	NA	181.989	1
7123	2-Naphthoic acid	C14101		C11H8O2	C1=CC=C2C=C(C=CC2=C1)C(=O)O	UOBYKYZJUGYBDK-UHFFFAOYSA-N	No	3.3	172.052	0
22641151	Chlorocamphene			C10H15Cl	CC1(C(=C)C2CCC1(C2)Cl)C	FKVDRABNRUKTDK-UHFFFAOYSA-N	No	3	170.086	0
84682	(R)-(-)-2-Butanol			C4H10O	CCC(C)O	BTANRVKWQNVYAZ-SCSAIBSYSA-N	No	0.6	74.073	0
11002006	Naloxol			C19H23NO4	C=CCN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O	HMWHERQFMBEHNG-CSJNCLCHSA-N	No	-0.5	329.163	0
71311610	Naloxone-3-glucuronide			C25H29NO10	C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)O4)O	DSRNCSJRHACUJL-JXOQMJNJSA-N	No	-1.7	503.179	0
198362	1,3-Bis(p-methylphenoxy)-2-propanone			C17H18O3	CC1=CC=C(C=C1)OCC(=O)COC2=CC=C(C=C2)C	KCGMANGQBSTINW-UHFFFAOYSA-N	No	4.1	270.126	0
61303	Pentadecan-2-one		HMDB0031081	C15H30O	CCCCCCCCCCCCCC(=O)C	CJPNOLIZCWDHJK-UHFFFAOYSA-N	No	6.3	226.23	0
96812	10466-72-5			C12H15N3O6	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCCC(=O)O	ZYUWUKIAUDIXCQ-UHFFFAOYSA-N	No	2.8	297.096	0
23677987	Glicetanile Sodium	D02432		C23H24ClN4NaO4S	CC(C)CC1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)CC(=O)NC3=C(C=CC(=C3)Cl)OC.[Na+]	LYMTUZNDBGICJV-UHFFFAOYSA-M	Yes	NA	510.11	0
197756	UNII-11AJD95BKH			C32H43N5O8S	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.CS(=O)(=O)O	JSSWJSBXBKEBMS-JDFJKJGNSA-N	Yes	NA	657.283	0
10095005	Mecortolon	D08412		C26H36O6	CC12CC(C3C(C1CCC2(C(=O)COC(=O)C(C)(C)C)O)CCC4=CC(=O)C=CC34C)O	PHEOVVDXTQVHAZ-XDANTLIUSA-N	No	3.8	444.251	0
216258	Colimycin M			C58H105N16Na5O28S5	CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(C)O.[Na+].[Na+].[Na+].[Na+].[Na+]	IQWHCHZFYPIVRV-UHFFFAOYSA-I	Yes	NA	1748.538	0
11928	2-Chloroquinoline			C9H6ClN	C1=CC=C2C(=C1)C=CC(=N2)Cl	OFUFXTHGZWIDDB-UHFFFAOYSA-N	No	2.7	163.019	0
1742	4-hydroxybenzhydrazide			C7H8N2O2	C1=CC(=CC=C1C(=O)NN)O	ZMZGIVVRBMFZSG-UHFFFAOYSA-N	No	-0.3	152.059	0
23664950	Hexobarbital sodium			C12H15N2NaO3	CC1(C(=O)[N-]C(=O)N(C1=O)C)C2=CCCCC2.[Na+]	SQMCFUSVGSBKFK-UHFFFAOYSA-M	Yes	NA	258.098	0
151444	3-tert-Butylsydnone			C6H10N2O2	CC(C)(C)[N+]1=NOC(=C1)[O-]	YPJWMANOXFBBFC-UHFFFAOYSA-N	No	2.1	142.074	0
6441423	Chlorocinanserin			C20H23ClN2OS	CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2Cl	MWSQFEYXLRVZAC-OUKQBFOZSA-N	No	4.7	374.122	0
65547	3-Methyl-4-methylaminoazobenzene			C14H15N3	CC1=C(C=CC(=C1)N=NC2=CC=CC=C2)NC	XBHNUXBRKWJJPX-UHFFFAOYSA-N	No	4	225.127	0
162697	1,3-Propanediamine, N-(2,3-dihydro-1H-inden-2-yl)-N'-ethyl-N-phenyl-			C20H26N2	CCNCCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3	JVKNBCGVGGFZLV-UHFFFAOYSA-N	No	4.4	294.21	0
22645900	propane hydrochloride			C3H9Cl	CCC.Cl	UMSVPCYSAUKCAZ-UHFFFAOYSA-N	Yes	NA	80.039	0
5473	Tiemonium			C18H24NO2S+	C[N+]1(CCOCC1)CCC(C2=CC=CC=C2)(C3=CC=CS3)O	HJDYAOBDPZQHOD-UHFFFAOYSA-N	No	2.3	318.153	1
72142	tiemonium iodide	D01201		C18H24INO2S	C[N+]1(CCOCC1)CCC(C2=CC=CC=C2)(C3=CC=CS3)O.[I-]	IOFXEUZPIIUQAG-UHFFFAOYSA-M	Yes	NA	445.057	0
68697	Ivarimod			C30H44N2O5	CC(C)C1=CC23CCC4C(C2CC1C5C3C(=O)N(C5=O)CCO)(CCCC4(C)C(=O)N6CCOCC6)C	YBWSFBMTGQZOMO-JKMJZXPOSA-N	No	3	512.325	0
92120	Maleopimaric acid			C24H32O5	CC(C)C1=CC23CCC4C(C2CC1C5C3C(=O)OC5=O)(CCCC4(C)C(=O)O)C	FEPCMSPFPMPWJK-OLPJDRRASA-N	No	4.5	400.225	0
22376023	65945-17-7			C3H5N3O3	C1=CN=CN1.[N+](=O)(O)[O-]	QSWSKDXFOIOXKW-UHFFFAOYSA-N	Yes	NA	131.033	0
68589	Econazole nitrate	"C08069;D00881"		C18H16Cl3N3O4	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-]	DDXORDQKGIZAME-UHFFFAOYSA-N	Yes	NA	443.021	0
105066	(-)-Ethyl apovincaminate			C22H26N2O2	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC	DDNCQMVWWZOMLN-RBBKRZOGSA-N	No	4.1	350.199	0
47458	Quinuclium bromide			C14H18BrNO	C[N+]12CCC(CC1)(C(=O)C2)C3=CC=CC=C3.[Br-]	YNUZUBWTAHVOFU-UHFFFAOYSA-M	Yes	NA	295.057	0
2833	Colchine		HMDB0015466	C22H25NO6	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	IAKHMKGGTNLKSZ-UHFFFAOYSA-N	No	1	399.168	0
183761	33189-65-0			C20H26Cl2N2O	CCN(CC)CCN(CC(C1=CC=CC=C1)O)C2=C(C=CC(=C2)Cl)Cl	FOFVZZNPRMKZFI-UHFFFAOYSA-N	No	4.9	380.142	0
129670235	cytosal			C5H5N3O2	C1=C(N(C(=O)N=C1)C=O)N	XMDZXRNDBQSBSP-UHFFFAOYSA-N	No	-0.7	139.038	0
193082	3-[2-(4-methoxyphenyl)pentan-3-yl]pyridine			C17H21NO	CCC(C1=CN=CC=C1)C(C)C2=CC=C(C=C2)OC	LDGKJFRRQBKNIO-UHFFFAOYSA-N	No	4.2	255.162	0
72135	Vinylbital	D07321		C11H16N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)C=C	KGKJZEKQJQQOTD-UHFFFAOYSA-N	No	2	224.116	0
46236732	ENT A			C16H20ClN3O2S	CCC1CC2=C(C=NN2)C(N1S(=O)(=O)C3=CC=C(C=C3)Cl)CC	LBUIKNKQOBTCII-BLLLJJGKSA-N	No	3.4	353.096	0
4855	piromidic acid	D01431		C14H16N4O3	CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(=O)O	RCIMBBZXSXFZBV-UHFFFAOYSA-N	No	1.3	288.122	0
10256	INDOLE-3-CARBOXALDEHYDE	C08493	HMDB0029737	C9H7NO	C1=CC=C2C(=C1)C(=CN2)C=O	OLNJUISKUQQNIM-UHFFFAOYSA-N	No	1.7	145.053	0
197042	Versicolin			C7H8O3	CC1=C(C=CC(=C1O)O)O	WPFZLGOGWVNEID-UHFFFAOYSA-N	No	1.2	140.047	0
135449339	4(3H)-Quinazolinone, 2-(1-piperazinyl)-			C12H14N4O	C1CN(CCN1)C2=NC3=CC=CC=C3C(=O)N2	VCAPCTRLKCOJHF-UHFFFAOYSA-N	No	0	230.117	0
23678876	Potassium pyruvate			C3H3KO3	CC(=O)C(=O)[O-].[K+]	JKVUQLWTIZFTMF-UHFFFAOYSA-M	Yes	NA	125.972	0
5460995	alpha-parinaric acid			C18H28O2	CCC=CC=CC=CC=CCCCCCCCC(=O)O	IJTNSXPMYKJZPR-ZSCYQOFPSA-N	No	5.9	276.209	0
5490328	LHRH, Phe(2)-ala(6)-			C59H79N15O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6CCC(=O)N6	VQKMKQJDJGQSDZ-SZYFUYGVSA-N	No	-0.2	1205.598	0
66910	4-Phenylazobenzoyl chloride			C13H9ClN2O	C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)Cl	RYMHZBAYPLCCAC-UHFFFAOYSA-N	No	4.6	244.04	0
12303099	trans-Vitamin D3		HMDB0006719	C27H44O	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QYSXJUFSXHHAJI-YYJGPZIQSA-N	No	7.9	384.339	0
23620848	UNII-CIX5G6J9R1	D04573		C40H60I6N4O20	CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I	LNBGFESBSAEKAE-VRWDCWMNSA-N	Yes	NA	1677.807	0
53739815	dihydrocorticosterone			C21H32O4	CC12CCC(=O)CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O	CTTOFMJLOGMZRN-WDUXAUSCSA-N	No	2.4	348.23	0
91693	Penconazole	C18801		C13H15Cl2N3	CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl	WKBPZYKAUNRMKP-UHFFFAOYSA-N	No	4.4	283.064	0
12781	beta-Nitrovinylfuran			C6H5NO3	C1=COC(=C1)C=C[N+](=O)[O-]	WVUICGOYGDHVBH-UHFFFAOYSA-N	No	1.6	139.027	0
23678860	Brilliant sulfaflavine			C19H13N2NaO5S	CC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)[O-])C2=O.[Na+]	HYLDLLCHFLSKAG-UHFFFAOYSA-M	Yes	NA	404.044	0
9365	BENZOYLARGININE-2-NAPHTHYLAMIDE			C23H25N5O2	C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2	DEFAKPKFXYITPZ-UHFFFAOYSA-N	No	2.6	403.201	0
135600307	Triglutamate folate			C34H40N10O15	C1=CC(=CC=C1C(=O)N(C(=O)CCC(C(=O)O)N)C(CCC(=O)O)(C(=O)CCC(C(=O)O)N)C(=O)OC(=O)CCC(C(=O)O)N)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	BYLAPEVCLJECHH-NORTZESASA-N	No	-11.2	828.267	0
25104	Colterol			C12H19NO3	CC(C)(C)NCC(C1=CC(=C(C=C1)O)O)O	PHSMOUBHYUFTDM-UHFFFAOYSA-N	No	-0.4	225.136	0
912	N-alpha-methylhistamine		HMDB0061685	C6H11N3	CNCCC1=CN=CN1	PHSPJQZRQAJPPF-UHFFFAOYSA-N	No	-0.2	125.095	0
12656	N,N-Dimethylhistamine		HMDB0033438	C7H13N3	CN(C)CCC1=CN=CN1	ZJDIMSMQXMWMCF-UHFFFAOYSA-N	No	0.3	139.111	0
3083655	872-82-2			C5H8N2O	C1=C(NC=N1)CCO	HEEACTTWORLLPM-UHFFFAOYSA-N	No	-0.4	112.064	0
54512269	bromazepan			C6H12BrN	C1CCCN(CC1)Br	YJYRIVVGIRCAHD-UHFFFAOYSA-N	No	2	177.015	0
23718963	Medomin sodium			C13H17N2NaO3	CCC1(C(=O)NC(=O)[N-]C1=O)C2=CCCCCC2.[Na+]	WTFUIOZBBSAYJP-UHFFFAOYSA-M	Yes	NA	272.114	0
94477	Mimosinamine			C7H10N2O2	C1=CN(C=C(C1=O)O)CCN	ROKKQKVMKURKER-UHFFFAOYSA-N	No	-0.8	154.074	0
6999	Mercufenol chloride	D04932		C6H5ClHgO	C1=CC=C(C(=C1)O)[Hg]Cl	GABVDWALKPAUEQ-UHFFFAOYSA-M	No	NA	329.974	0
24283	UNII-1J4G3UJJ69			C24H22CaN4O6	CCC1(C(=O)NC(=O)N=C1[O-])C2=CC=CC=C2.CCC1(C(=O)NC(=O)N=C1[O-])C2=CC=CC=C2.[Ca+2]	ZETGTVOTPNZDKD-UHFFFAOYSA-L	Yes	NA	502.117	0
35974	1-(2-Phenyladamant-1-yl)-2-methylaminopropane			C20H29N	CC(CC12CC3CC(C1)CC(C3)C2C4=CC=CC=C4)NC	HMQZDEVWTFIVEX-UHFFFAOYSA-N	No	5.3	283.23	0
76074	Chlorodifluoroacetic anhydride			C4Cl2F4O3	C(=O)(C(F)(F)Cl)OC(=O)C(F)(F)Cl	VBJIFLOSOQGDRZ-UHFFFAOYSA-N	No	2.6	241.916	0
527341	2-phenyladamantane			C16H20	C1C2CC3CC1CC(C2)C3C4=CC=CC=C4	MWQZYLIXDPNHFG-UHFFFAOYSA-N	No	5	212.157	0
123251	2-Chloroadamantane			C10H15Cl	C1C2CC3CC1CC(C2)C3Cl	DPCLLPAHJSYBTE-UHFFFAOYSA-N	No	3.2	170.086	0
129642516	desoxycortisone acetate			C23H32O6	CC(=O)OC1CCC=C2C1(C3C(CC2)C4CCC(C4(CC3=O)C)(C(=O)CO)O)C	GNQHFHGLDGEOOU-ZIJFCRNMSA-N	No	2.1	404.22	0
129716648	triglyceride linoleate			C27H42O11	CCCCCC=CCC=CCCCCCCCC(=O)OC1(C(=O)OC(C(=O)OC(C(=O)O1)CO)CO)CO	RDIIIAOZIBHEGH-HZJYTTRNSA-N	No	6.1	542.273	0
85128	15827-60-8			C9H28N3O15P5	C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O	DUYCTCQXNHFCSJ-UHFFFAOYSA-N	No	-15.1	573.021	0
44415057	actinomycin D			C62H86N12O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	RJURFGZVJUQBHK-GIUPLMLQSA-N	No	3.8	1254.628	0
2723698	2-Mercaptopyridine			C5H5NS	C1=CC(=S)NC=C1	WHMDPDGBKYUEMW-UHFFFAOYSA-N	No	-0.1	111.014	0
77016	3-Methylflavone-8-carboxylic acid			C17H12O4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O)C3=CC=CC=C3	KMMBBZOSQNLLMN-UHFFFAOYSA-N	No	3.4	280.074	0
23696751	Sodium clofibrate			C10H10ClNaO3	CC(C)(C(=O)[O-])OC1=CC=C(C=C1)Cl.[Na+]	MAUQVQSXTOZPSX-UHFFFAOYSA-M	Yes	NA	236.022	0
129664466	sodium chlorophenoxyisobutyrate			C10H10ClNaO3	CC(CCl)(C(=O)[O-])OC1=CC=CC=C1.[Na+]	MTGARZVMPJIJGJ-UHFFFAOYSA-M	Yes	NA	236.022	0
440331	N-Acetyl-L-phenylalanyl-3,5-diiodo-L-tyrosine	C04418		C20H20I2N2O5	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC(=C(C(=C2)I)O)I)C(=O)O	DWIHCEZUWCRUES-IRXDYDNUSA-N	No	2.8	621.946	0
7424	3,5-DIHYDROXYBENZOIC ACID		HMDB0013677	C7H6O4	C1=C(C=C(C=C1O)O)C(=O)O	UYEMGAFJOZZIFP-UHFFFAOYSA-N	No	0.9	154.027	0
14585500	Coumarin A			C14H14O4	CC(CO)C=COC1=CC2=C(C=C1)C=CC(=O)O2	JAYZSRBMHBCFRV-VOTSOKGWSA-N	No	2.2	246.089	0
2795117	CHLOROAC-MET-OH			C7H12ClNO3S	CSCCC(C(=O)O)NC(=O)CCl	POPMMWHDENVQSV-YFKPBYRVSA-N	No	0.7	225.023	0
71586773	UNII-44SIJ800OX			As2S3	S1[As]2S[As]1S2	UKUVVAMSXXBMRX-UHFFFAOYSA-N	No	NA	245.759	0
197113	Acropor			C5H6ClN	C=CC#N.C=CCl	GRFFKYTUNTWAGG-UHFFFAOYSA-N	Yes	NA	115.019	0
137514	2243-79-0			C13H9NO3	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2[N+](=O)[O-]	UJHSIDUUJPTLDY-UHFFFAOYSA-N	No	2.9	227.058	0
129627753	ribulose diphosphate			C5H4O13P2	C1(=O)C(OP2(=O)OC1(O2)O)(C3(C4(OP(=O)(O3)O4)O)O)O	BISVNWSLWCBGAI-UHFFFAOYSA-N	No	-4.9	333.913	0
23667619	25416-65-3	D01010		C15H12I4NNaO5	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.O.[Na+]	ANMYAHDLKVNJJO-LTCKWSDVSA-M	Yes	NA	816.679	0
26383	NEQUINATE	D05144	HMDB0031754	C22H23NO4	CCCCC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OC)OCC3=CC=CC=C3	NNOPDLNHPOLRRE-UHFFFAOYSA-N	No	5	365.163	0
17499	Diacetamate			C10H11NO3	CC(=O)NC1=CC=C(C=C1)OC(=O)C	UJAOSPFULOFZRR-UHFFFAOYSA-N	No	0.8	193.074	0
76669	Benzyldimethylphenylammonium			C15H18N+	C[N+](C)(CC1=CC=CC=C1)C2=CC=CC=C2	FFZVILRAPIUNAA-UHFFFAOYSA-N	No	3.3	212.144	1
2724280	AC1MC4LH			C13H13Na	[CH3-].C1=CC=C(C=C1)C2=CC=CC=C2.[Na+]	QHZODJSKYZGWAC-UHFFFAOYSA-N	Yes	NA	192.091	0
68232	Maculine	C10714		C13H9NO4	COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4	VPNYHHBCMOYPCJ-UHFFFAOYSA-N	No	2.5	243.053	0
349497	2-(hydroxyamino)benzoic acid	C16235		C7H7NO3	C1=CC=C(C(=C1)C(=O)O)NO	JKRIWPXSEMPTNP-UHFFFAOYSA-N	No	1.5	153.043	0
1134	L-Thymidine			C10H14N2O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O	IQFYYKKMVGJFEH-UHFFFAOYSA-N	No	-1.2	242.09	0
22400	RC 12			C20H36BrN3O2	CCN(CC)CCN(CCN(CC)CC)C1=CC(=C(C=C1Br)OC)OC	HKEQSBHKLCETQW-UHFFFAOYSA-N	No	4.2	429.199	0
37518	FLUMIZOLE	D04211		C18H15F3N2O2	COC1=CC=C(C=C1)C2=C(N=C(N2)C(F)(F)F)C3=CC=C(C=C3)OC	OPYFPDBMMYUPME-UHFFFAOYSA-N	No	4.2	348.109	0
42609794	D-3-phosphoglycerate			C3H6O7P-	C(C(C(=O)O)O)OP(=O)(O)[O-]	OSJPPGNTCRNQQC-UWTATZPHSA-M	No	-2.7	184.985	-1
10157484	chromafenozide	C18515		C24H30N2O3	CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C3=C(C=C2)OCCC3)C)C	HPNSNYBUADCFDR-UHFFFAOYSA-N	No	5	394.226	0
9818021	5-Androstenetriol		HMDB0000550	C19H30O3	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4O)O)C)O	GUGSXATYPSGVAY-DHKQUUGRSA-N	No	2.6	306.219	0
519599	N,N-Dimethylbenzylamine hydrochloride			C9H14ClN	CN(C)CC1=CC=CC=C1.Cl	CADWTSSKOVRVJC-UHFFFAOYSA-N	Yes	NA	171.081	0
8816	CETYLPYRIDINIUM BROMIDE			C21H38BrN	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Br-]	DVBJBNKEBPCGSY-UHFFFAOYSA-M	Yes	NA	383.219	0
44325064	His-Pro-Phe-His-Leu-Leu-Val-Tyr			C52H72N12O10	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)N	FDIFVHOZUBKVOS-YTAGXALCSA-N	No	1.5	1024.549	0
25229526	WAY-600			C28H30N8O	C1CN(CCC1N2C3=C(C=N2)C(=NC(=N3)C4=CC5=C(C=C4)NC=C5)N6CCOCC6)CC7=CN=CC=C7	FPEIJQLXFHKLJV-UHFFFAOYSA-N	No	3	494.254	0
92145	Testosterone acetate	C03027	HMDB0062780	C21H30O3	CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	DJPZSBANTAQNFN-PXQJOHHUSA-N	No	3.9	330.219	0
105349	ethyl hydrogen carbonate		HMDB0031232	C3H6O3	CCOC(=O)O	CQDGTJPVBWZJAZ-UHFFFAOYSA-N	No	0.6	90.032	0
65526	4-(Aminomethyl)benzoic acid	D07568		C8H9NO2	C1=CC(=CC=C1CN)C(=O)O	QCTBMLYLENLHLA-UHFFFAOYSA-N	No	-1.6	151.063	0
12315393	Scillarenin			C24H32O4	CC12CCC(C=C1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	OVUOVMIMOCJILI-KFZANIOBSA-N	No	2.9	384.23	0
17277	METHYLDOPATE			C12H17NO4	CCOC(=O)C(C)(CC1=CC(=C(C=C1)O)O)N	SVEBYYWCXTVYCR-LBPRGKRZSA-N	No	1	239.116	0
3083659	884-39-9			C10H14ClNO4	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.Cl	NLRUDGHSXOEXCE-PPHPATTJSA-N	Yes	NA	247.061	0
6509	Tetraethylammonium hydroxide			C8H21NO	CC[N+](CC)(CC)CC.[OH-]	LRGJRHZIDJQFCL-UHFFFAOYSA-M	Yes	NA	147.162	0
447213	L-Phenylalaninol			C9H13NO	C1=CC=C(C=C1)CC(CO)N	STVVMTBJNDTZBF-VIFPVBQESA-N	No	0.7	151.1	0
76652	2-amino-3-phenylpropan-1-ol			C9H13NO	C1=CC=C(C=C1)CC(CO)N	STVVMTBJNDTZBF-UHFFFAOYSA-N	No	0.7	151.1	0
28976	Of-2436			C23H29ClN2O3	CC[NH+](CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=CC=C3)C.[Cl-]	WQGXFWXRNJECGX-UHFFFAOYSA-N	Yes	NA	416.187	0
9842127	QUINGESTANOL			C25H34O2	CC12CCC3C4CCC(=CC4=CCC3C1CCC2(C#C)O)OC5CCCC5	PCJFRMOEZQQSAX-AIOSZGMZSA-N	No	4.7	366.256	0
18142	QUINGESTANOL ACETATE	D05679		C27H36O3	CC(=O)OC1(CCC2C1(CCC3C2CC=C4C3CCC(=C4)OC5CCCC5)C)C#C	FLGJKPPXEKYCBY-AKCFYGDASA-N	No	5.3	408.266	0
9312	3,5-Dimethylisoxazole			C5H7NO	CC1=CC(=NO1)C	FICAQKBMCKEFDI-UHFFFAOYSA-N	No	1.2	97.053	0
135449336	UNII-60377802TQ			C11H11N3O	CC1=C2CN3CC(=O)NC3=NC2=CC=C1	QMIGUHOZYORBPK-UHFFFAOYSA-N	No	0.7	201.09	0
606255	2,4-Diamino-6-piperidinopyrimidine			C9H15N5	C1CCN(CC1)C2=CC(=NC(=N2)N)N	IPFIEHIRBSTAKA-UHFFFAOYSA-N	No	0.8	193.133	0
137199645	monoglutamyl folic acid			C24H26N8O9	C1=CC(=CC=C1C(=O)NC(CC(C(=O)C(CCC(=O)O)N)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	BHGFSXDBVBWAGV-FGRDXJNISA-N	No	-4.4	570.182	0
136952495	monoglutamyl folate			C24H26N8O9	C1=CC(=CC=C1C(=O)NC(CCC(=O)OC(=O)C(CCC(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	FJUSJWBIWLXZEN-GJZGRUSLSA-N	No	-4.3	570.182	0
10264	pentonic acid		"HMDB0059750;HMDB0060255"	C5H10O6	C(C(C(C(C(=O)O)O)O)O)O	QXKAIJAYHKCRRA-UHFFFAOYSA-N	No	-2.7	166.048	0
29982180	UNII-6043C20V4Q			C24H31FO7	CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)O)C	WMJSKWRCHLTCCW-PXGYRYRDSA-N	No	1.5	450.205	0
7970	3-METHYLPYRIDINE		HMDB0061887	C6H7N	CC1=CN=CC=C1	ITQTTZVARXURQS-UHFFFAOYSA-N	No	1.2	93.058	0
31586	Estradiol mustard	C19493		C42H50Cl4N2O4	CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl	LRSFXIJGHRPOQQ-VZRQQIPSSA-N	No	9.2	788.25	0
198019	Testosterone mustard			C31H41Cl2NO3	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C	XMEZZNCIZQQXCV-AXOMYGEFSA-N	No	6.7	545.246	0
266461	PHENESTERIN			C39H59Cl2NO2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)C)C	SPJCRMJCFSJKDE-ZWBUGVOYSA-N	No	12	643.392	0
32328	Tilidine HCl			C17H24ClNO2	CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.Cl	MUWDJVKYGSDUSH-UHFFFAOYSA-N	Yes	NA	309.15	0
13363144	2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid			C15H14N2O6	CC1=C(C(C(=C(N1)C)C(=O)O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O	TZDPJNSHSWMCPN-UHFFFAOYSA-N	No	1.9	318.085	0
65551	Acetylcholine bromide			C7H16BrNO2	CC(=O)OCC[N+](C)(C)C.[Br-]	ZEHGKSPCAMLJDC-UHFFFAOYSA-M	Yes	NA	225.036	0
6369541	Benzalbutyric acid			C11H12O2	CC(=CC(=O)O)CC1=CC=CC=C1	JUHFTROMPGJNSA-CMDGGOBGSA-N	No	2.8	176.084	0
11218765	2-Bromo-6-methoxybenzothiazole			C8H6BrNOS	COC1=CC2=C(C=C1)N=C(S2)Br	YNONWDJSSPJFBQ-UHFFFAOYSA-N	No	3.8	242.935	0
7493	2,5-Pyridinedicarboxylic acid			C7H5NO4	C1=CC(=NC=C1C(=O)O)C(=O)O	LVPMIMZXDYBCDF-UHFFFAOYSA-N	No	0.2	167.022	0
2776456	(4-Morpholin-4-yl-phenyl)methanol			C11H15NO2	C1COCCN1C2=CC=C(C=C2)CO	KUAHZNZWSIDSTH-UHFFFAOYSA-N	No	0.5	193.11	0
104825	Aflatoxin B2A			C17H14O7	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CC(OC5OC4=C1)O	PFQSKXVNBUHPIW-AUWAXLAASA-N	No	0.8	330.074	0
54610154	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-ANTWWVKXSA-N	No	1.2	656.156	0
84137	Naphthol AS phosphate			C17H14NO5P	C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2OP(=O)(O)O	KVIYXIWBXOQZDN-UHFFFAOYSA-N	No	2.3	343.061	0
84962	Benzenediazonium, 4-(benzoylamino)-2,5-diethoxy-			C17H18N3O3+	CCOC1=CC(=C(C=C1[N+]#N)OCC)NC(=O)C2=CC=CC=C2	DKPBKNZQVUOHRQ-UHFFFAOYSA-O	No	4.1	312.135	1
10436054	Gliflumide	D02431		C25H29FN4O4S	CC(C)CC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)CC(=O)NC(C)C3=C(C=CC(=C3)F)OC	CKOLETHYECDWSS-KRWDZBQOSA-N	No	3.8	500.189	0
19432736	sulfonylaminopyrimidine			C4H3N3O2S	C1=CN=C(N=C1)N=S(=O)=O	DQGBPFUIAYFOLA-UHFFFAOYSA-N	No	0.5	156.995	0
82398	10139-02-3			C14H18N2O8	CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O	OMRLTNCLYHKQCK-KSTCHIGDSA-N	No	-0.4	342.106	0
21126664	Diprenorphine hydrochloride	D07864		C26H36ClNO4	CC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl	UNPUINKKJUSSDZ-UVGWPQHUSA-N	Yes	NA	461.233	0
162707	delta9-Tetrahydrocannabinol hemisuccinate			C25H34O5	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)OC(=O)CCC(=O)O	YVOODUUYDJKFDY-RTBURBONSA-N	No	6.5	414.241	0
8156	octadecyltrimethylammonium			C21H46N+	CCCCCCCCCCCCCCCCCC[N+](C)(C)C	PDSVZUAJOIQXRK-UHFFFAOYSA-N	No	9.1	312.363	1
96068	Orf 1616			C10H14N4O5	CCN(CC)C(=O)CN1C=C(C=C1[N+](=O)[O-])[N+](=O)[O-]	FZLUAEDDEDLRIB-UHFFFAOYSA-N	No	1	270.096	0
6443558	Ethyl dihomo-gamma-linolenate			C22H38O2	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC	XJXHWCQMUAZGAN-ORZIMQNZSA-N	No	7.7	334.287	0
30322	Lanacordin			C41H64O14	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O	LTMHDMANZUZIPE-YUICGFAKSA-N	No	1.3	780.43	0
20510292	toluene-ether			C7H6O	CC1=C2C(=CC=C1)O2	AWISILIOGCZORR-UHFFFAOYSA-N	No	1.3	106.042	0
2773291	7-Bromooxindole			C8H6BrNO	C1C2=C(C(=CC=C2)Br)NC1=O	WSUWXWBRIBGIQT-UHFFFAOYSA-N	No	1.5	210.963	0
11865423	Prostglandin E2			C20H31O5-	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)[O-])O)O	XEYBRNLFEZDVAW-ARSRFYASSA-M	No	3.5	351.217	-1
135406872	611-54-1			C8H13N5O	CC1C(NC2=C(N1)C(=O)NC(=N2)N)C	ARHXUJTYUBUXBB-UHFFFAOYSA-N	No	-0.3	195.112	0
87878886	gamma-glutamylcystine			C11H19N3O7S2	C(CC(=O)C(C(C(=O)O)N)SSCC(C(=O)O)N)C(C(=O)O)N	AFRDPBJNFFSFJD-SWOGJVQHSA-N	No	-9.8	369.066	0
26265	INDIUM NITRATE			InN3O9	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[In+3]	LKRFCKCBYVZXTC-UHFFFAOYSA-N	Yes	NA	300.867	0
129691359	6-methyl-17-hydroxyprogesterone			C22H32O3	CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C	FRQMUZJSZHZSGN-IUIDLXQUSA-N	No	3.5	344.235	0
129728761	6-methyl-17-hydroxyprogesterone acetate			C24H34O5	CC1CC2C3CCC(C3(CCC2C4(C1=CC(=O)CC4OC(=O)C)C)C)(C(=O)C)O	BTJGWUXYNODHQG-YYFHMLMNSA-N	No	3.1	402.241	0
243498	ACTODIGIN			C29H44O9	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CCOC5=O)O)C)OC6C(C(C(C(O6)CO)O)O)O	ACLJAFRNPZVVIW-SBCQLKMNSA-N	No	2.1	536.299	0
16306	Dibutyl oxalate		HMDB0040196	C10H18O4	CCCCOC(=O)C(=O)OCCCC	JKRZOJADNVOXPM-UHFFFAOYSA-N	No	2.3	202.121	0
1182	DL-Valine	C16436		C5H11NO2	CC(C)C(C(=O)O)N	KZSNJWFQEVHDMF-UHFFFAOYSA-N	No	-2.3	117.079	0
86278139	Theophylline ephedrine			C17H23N5O3	CC(C(C1=CC=CC=C1)O)NC.CN1C2=C(C(=O)N(C1=O)C)NC=N2	QCGRAEADKWZHRR-GNAZCLTHSA-N	Yes	NA	345.18	0
85470834	Hamycin A			C58H86N2O19	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	YWMQXTANYPOPRI-XOLLPSOESA-N	No	0.7	1114.582	0
3037136	Dihydroergotamine tartrate	D07838		C70H80N10O16	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.C(C(C(=O)O)O)(C(=O)O)O	AYYQJUDESMECLY-QCMZQTNXSA-N	Yes	NA	1316.575	0
168997	Desosamine			C8H17NO3	CC(CC(C(C=O)O)N(C)C)O	VTJCSBJRQLZNHE-CSMHCCOUSA-N	No	-0.7	175.121	0
441371	ERYTHROMYCIN ESTOLATE	"C08031;D00851"		C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	AWMFUEJKWXESNL-JZBHMOKNSA-N	Yes	NA	1055.643	0
23662400	Alclofenac sodium			C11H10ClNaO3	C=CCOC1=C(C=C(C=C1)CC(=O)[O-])Cl.[Na+]	JGTGZXFWDPQKBA-UHFFFAOYSA-M	Yes	NA	248.022	0
102315670	Mn-ATP			C10H14MnN5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])O)O.[Mn+2]	VQCJUDCUQJNKCF-MCDZGGTQSA-L	Yes	NA	559.918	0
22842899	5'-fluorodeoxyuridine			C9H11FN2O5	C1C(C(OC1N2C=CC(=O)NC2=O)C(O)F)O	XJSHKQILXNVFJW-XKBRQERYSA-N	No	-1.1	246.065	0
65579	Pentabromoacetone			C3HBr5O	C(C(=O)C(Br)(Br)Br)(Br)Br	OEQPNRAFDGLBAW-UHFFFAOYSA-N	No	4	451.59	0
3034623	60369-82-6			C10H17NOS2	CCCCCCCC1C(=O)NC(=S)S1	SDVLNEFBUJRBBD-UHFFFAOYSA-N	No	4.1	231.075	0
3002003	Thiambutosine			C19H25N3OS	CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)N(C)C	JYCBKPOKWDDOOV-UHFFFAOYSA-N	No	4.4	343.172	0
10039776	Benorterone	D03079		C19H28O2	CC12CCC(=O)C=C1CC3C2CCC4(C3CCC4(C)O)C	RQETXCPBBLHUIB-UGCZWRCOSA-N	No	2.8	288.209	0
135412609	GDP-L-fucose		HMDB0001095	C16H25N5O15P2	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O	LQEBEXMHBLQMDB-QIXZNPMTSA-N	No	-5.7	589.082	0
6452744	Fluorophenindione			C15H9FO2	C1=CC=C(C=C1)C2C(=O)C3=C(C2=O)C(=CC=C3)F	HBAGMNYQKWJOMW-UHFFFAOYSA-N	No	3	240.059	0
16591	ALLYL PROPYL DISULFIDE		HMDB0033912	C6H12S2	CCCSSCC=C	FCSSPCOFDUKHPV-UHFFFAOYSA-N	No	2.4	148.038	0
54286206	cholesterol ether			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(C(=O)CC(C4)O)C)C	RUHCWQAFCGVQJX-RVWHZBQESA-N	No	7.3	400.334	0
94280	Dimetacrine	D02565		C20H26N2	CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN(C)C)C	RYQOGSFEJBUZBX-UHFFFAOYSA-N	No	5.4	294.21	0
76957773	LORAJMINE			C22H27ClN2O3	CCC1C2CC3C4C5(CC(C2C5OC(=O)CCl)N3C1O)C6=CC=CC=C6N4C	LAHDERDHXJFFJU-ZWNKPRIXSA-N	No	3	402.171	0
20055454	CLOGESTONE			C21H29ClO3	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(CCC34C)O)Cl)C)O	WZTUZRFSDWXDRM-IAGOJMRCSA-N	No	3.1	364.181	0
20055455	CLOGESTONE ACETATE	D03549		C25H33ClO5	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(CCC34C)OC(=O)C)Cl)C)OC(=O)C	KSCZWFXQKITHSL-OKCNGXCSSA-N	No	4.2	448.202	0
24813	PHOSPHORUS OXYCHLORIDE		HMDB0034789	Cl3OP	O=P(Cl)(Cl)Cl	XHXFXVLFKHQFAL-UHFFFAOYSA-N	No	1.7	151.875	0
13054089	Lhrh(1-6)			C36H41N9O10	C1CC(=O)NC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CO)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NCC(=O)O	HBRSBSZURRWMML-ZIUUJSQJSA-N	No	-0.8	759.298	0
53998794	dansylthiacadaverine			C16H23N3O2S2	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NSCCCCN	KKAQMGICXZTZQQ-UHFFFAOYSA-N	No	2.6	353.123	0
710	Riboflavin monophosphate			C17H21N4O9P	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O	FVTCRASFADXXNN-UHFFFAOYSA-N	No	-2.6	456.105	0
21067	Meperidine N-oxide			C15H21NO3	CCOC(=O)C1(CC[N+](CC1)(C)[O-])C2=CC=CC=C2	YYHWYXQYNPKPQL-UHFFFAOYSA-N	No	1.9	263.152	0
10013772	UNII-A1U54NH73S			C10H15N5O	C1=CC(=CC=C1CCN=C(N)N=C(N)N)O	PQASMWYEXAKHKQ-UHFFFAOYSA-N	No	-1.2	221.128	0
667484	Etomidate	"C07522;D00548"	HMDB0014437	C14H16N2O2	CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2	NPUKDXXFDDZOKR-LLVKDONJSA-N	No	3	244.121	0
10354098	Propazolamide			C5H8N4O3S2	CCC(=O)NC1=NN=C(S1)S(=O)(=O)N	PCBBBQKRWNGNDW-UHFFFAOYSA-N	No	0.2	236.004	0
5287993	Cellotriose	"C01898;C06219"		C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-ZWSAEMDYSA-N	No	-6.9	504.169	0
8698	BUTYL BENZOATE			C11H14O2	CCCCOC(=O)C1=CC=CC=C1	XSIFPSYPOVKYCO-UHFFFAOYSA-N	No	3.8	178.099	0
299664	3-Desmethylcolchicine			C21H23NO6	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O	JRRUSQGIRBEMRN-HNNXBMFYSA-N	No	0.7	385.153	0
129636423	propionate carbon			C13H20O8	CCC(=O)OC(OC(=O)CC)(OC(=O)CC)OC(=O)CC	AOJHSIPHIPVGSM-UHFFFAOYSA-N	No	1.8	304.116	0
129638541	urea citrate			C7H6N2O8	C1C(=O)ONC(=O)N2OC(=O)CC1(C(=O)O2)O	DZIYQKGGZRPROI-UHFFFAOYSA-N	No	-1.6	246.012	0
38884	Bupirimate	C18776		C13H24N4O3S	CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C	DSKJPMWIHSOYEA-UHFFFAOYSA-N	No	2.7	316.157	0
14863	4-(2-methylphenyl)butan-1-ol			C11H16O	CC1=CC=CC=C1CCCCO	DWZBSOVYCROKJR-UHFFFAOYSA-N	No	3	164.12	0
3775	isopropamide	C07055	HMDB0015562	C23H33N2O+	CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C	JTPUMZTWMWIVPA-UHFFFAOYSA-O	No	4.3	353.259	1
70746	8-Azaadenine			C4H4N6	C1=NC2=NNN=C2C(=N1)N	HRYKDUPGBWLLHO-UHFFFAOYSA-N	No	-0.7	136.05	0
6275	1,3,5-Triazine-2,4(1H,3H)-dione			C3H3N3O2	C1=NC(=O)NC(=O)N1	GEWRKGDRYZIFNP-UHFFFAOYSA-N	No	-1.9	113.023	0
71875	Cyprodenate	D07764		C13H25NO2	CN(C)CCOC(=O)CCC1CCCCC1	MPOYJPINNSIHAK-UHFFFAOYSA-N	No	3.2	227.189	0
33611	lofepramine hydrochloride	D01285		C26H28Cl2N2O	CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl.Cl	ZWZIQPOLMDPIQM-UHFFFAOYSA-N	Yes	NA	454.158	0
14089202	3749-12-0			C10H11N	C1CNC2=CC=CC=C2C=C1	WSSWXGZEJNNFSN-UHFFFAOYSA-N	No	2.7	145.089	0
20057048	Cargutocin	D09797		C42H65N11O12	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CCCCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	YHKWDHMRGAMOKU-DACMYBEBSA-N	No	-1.5	915.481	0
25273143	3-O-METHYLDOPA			C10H13NO4	COC1=C(C=CC(=C1)CC(C(=O)[O-])[NH3+])O	PFDUUKDQEHURQC-ZETCQYMHSA-N	No	-1.8	211.084	0
73396	Acetoxycycloheximide			C17H25NO6	CC1CC(CC(C1=O)C(CC2CC(=O)NC(=O)C2)O)(C)OC(=O)C	UFDHNJJHPSGMFX-SQUSCZTCSA-N	No	-0.1	339.168	0
573017	Diethyl vinyl phosphate			C6H13O4P	CCOP(=O)(OCC)OC=C	ULUJSLFWDQSXRS-UHFFFAOYSA-N	No	1	180.055	0
8155	112-03-8	C18371		C21H46ClN	CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]	VBIIFPGSPJYLRR-UHFFFAOYSA-M	Yes	NA	347.332	0
23674995	Carfecillin sodium	"C13976;D02199"		C23H21N2NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)[O-])C.[Na+]	JXSBZDNBNJTHBJ-JPZUGYNPSA-M	Yes	NA	476.102	0
193769	2-Hydroxy-5-carbomethoxybenzyloxyamine			C9H11NO4	COC(=O)C1=CC(=C(C=C1)O)CON	YXLOBCKDORBZSN-UHFFFAOYSA-N	No	0.3	197.069	0
22736	Disperse Yellow 7			C19H16N4O	CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)N=NC3=CC=CC=C3)O	VGKYEIFFSOPYEW-UHFFFAOYSA-N	No	5.5	316.132	0
6646	homatropine methylbromide			C17H24BrNO3	C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C.[Br-]	FUFVKLQESJNNAN-UHFFFAOYSA-M	Yes	NA	369.094	0
6443537	Ro 6-5403			C23H26O2	CC=CC12C=CC(=O)C=C1C=CC3C2CCC4(C3CCC4(C#C)O)C	RDDSNPVDKQAOCA-DRNWDVSVSA-N	No	3.7	334.193	0
164631	Serine, 3-(3,4-dihydroxyphenyl)-			C9H11NO5	C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O	QXWYKJLNLSIPIN-JAMMHHFISA-N	No	-3.2	213.064	0
159828	LSD tartrate			C44H58N6O8-2	CCN(CC)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C.CCN(CC)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C.C(C(C(=O)[O-])O)(C(=O)[O-])O	GZWXOFIFIGQXPG-RAGPXUQKSA-L	Yes	NA	798.432	-2
135414246	09/12/5550			C10H12N5Na2O8P	C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)N=C(NC2=O)N.[Na+].[Na+]	PVBRXXAAPNGWGE-LGVAUZIVSA-L	Yes	NA	407.022	0
4732	penitrem A			C37H44ClNO6	CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O	JDUWHZOLEDOQSR-UHFFFAOYSA-N	No	3.8	633.286	0
73971	Sodium oxide			Na2O	[O-2].[Na+].[Na+]	KKCBUQHMOMHUOY-UHFFFAOYSA-N	Yes	NA	61.974	0
63075	2,2',3,4',6,6'-Hexachlorobiphenyl			C12H4Cl6	C1=CC(=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl	RPPNJBZNXQNKNM-UHFFFAOYSA-N	No	6.7	359.841	0
23690448	TOLBUTAMIDE SODIUM	D06177		C12H17N2NaO3S	CCCCNC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)C.[Na+]	QKHDBRQBSNZFAK-UHFFFAOYSA-M	Yes	NA	292.086	0
11018	Poldine			C21H26NO3+	C[N+]1(CCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	CQRKVVAGMJJJSR-UHFFFAOYSA-N	No	3.2	340.191	1
37027	BAX 3224			C4H3F7O	C(C(C(F)F)(F)F)(OC(F)F)F	VGZTVHRJEVWFIA-UHFFFAOYSA-N	No	3.1	200.007	0
24832095	oxycellulose			C32H60O19	CC(COCC1C(C(C(C(O1)OC)OCC(C)O)OCC(C)O)OC2C(C(C(C(O2)COC)OC3C(C(C(C(O3)CO)OC)O)O)OC)OC)O	VUKAUDKDFVSVFT-UHFFFAOYSA-N	No	-3.9	748.373	0
135465070	Crocein Orange G			C16H11N2NaO4S	C1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Na+]	YOCIQNIEQYCORH-UHFFFAOYSA-M	Yes	NA	350.034	0
151400	N-Acetylprocaine			C15H22N2O3	CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C	YMABTXMPJQRLCQ-UHFFFAOYSA-N	No	1.8	278.163	0
6445431	Propionylmaridomycin I			C46H75NO17	CCC(=O)OC1CC(=O)OC(CC2C(O2)C=CC(C(CC(C(C1OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)OC(=O)CC)C	YOEZGCFEDPFSHG-FOCLMDBBSA-N	No	3.3	913.503	0
66986	Myristoyl chloride			C14H27ClO	CCCCCCCCCCCCCC(=O)Cl	LPWCRLGKYWVLHQ-UHFFFAOYSA-N	No	6.3	246.175	0
101205613	enol form			C21H20O6	COC1=C(C=CC(=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O)O	ZIUSSTSXXLLKKK-ZAVMOALWSA-N	No	4	368.126	0
129721848	glucose lactate glutamate			C14H23NO13	CC(C(=O)OOC(=O)C(CCC(=O)OC1(C(C(C(C(O1)CO)O)O)O)O)N)O	ADHQBUXWPVATQV-AAVLEHTCSA-N	No	-3.1	413.117	0
66019	1,1,3,3-Tetramethoxypropane			C7H16O4	COC(CC(OC)OC)OC	XHTYQFMRBQUCPX-UHFFFAOYSA-N	No	0.3	164.105	0
3606132	difluoroacetate			C2HF2O2-	C(C(=O)[O-])(F)F	PBWZKZYHONABLN-UHFFFAOYSA-M	No	1.3	94.994	-1
12694	2,2-Dichloroacetamide			C2H3Cl2NO	C(C(=O)N)(Cl)Cl	WCGGWVOVFQNRRS-UHFFFAOYSA-N	No	0.2	126.959	0
6603	Pempidine			C10H21N	CC1(CCCC(N1C)(C)C)C	XULIXFLCVXWHRF-UHFFFAOYSA-N	No	2.3	155.167	0
19981195	tributyrylglycerol			C15H26O6	CCCC(=O)C(CO)(C(C(=O)CCC)(C(=O)CCC)O)O	FKOHPWXMJNLOTD-UHFFFAOYSA-N	No	-0.2	302.173	0
11130378	alpha-Retinoic acid			C20H28O2	CC1=CCCC(C1C=CC(=CC=CC(=CC(=O)O)C)C)(C)C	ILLYYNHLCANIBL-YCNIQYBTSA-N	No	6	300.209	0
5282108	ALPHA-IONONE	C12286	HMDB0059883	C13H20O	CC1=CCCC(C1C=CC(=O)C)(C)C	UZFLPKAIBPNNCA-BQYQJAHWSA-N	No	3	192.151	0
6441065	alpha-Retinyl acetate			C22H32O2	CC1=CCCC(C1C=CC(=CC=CC(=CCOC(=O)C)C)C)(C)C	LIMNLJYOCLMDIH-QHLGVNSISA-N	No	6.4	328.24	0
23674499	Sodium isobutyrate			C4H7NaO2	CC(C)C(=O)[O-].[Na+]	TWEGKFXBDXYJIU-UHFFFAOYSA-M	Yes	NA	110.034	0
72715765	Ceramide 5			C42H83NO4	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O)O	WAYLDHLWVYQNSQ-KEFDUYNTSA-N	No	16.5	665.632	0
61811	Octanoic acid, lead salt			C8H15O2Pb+	CCCCCCCC(=O)[O-].[Pb+2]	DSSXKBBEJCDMBT-UHFFFAOYSA-M	Yes	NA	351.084	1
10599	METHALLENESTRIL	C07621		C18H22O3	CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O	KHLJKRBMZVNZOC-UHFFFAOYSA-N	No	4.7	286.157	0
63196	Methaqualone hydrochloride			C16H15ClN2O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C.Cl	KJUHIXIWKSVBKB-UHFFFAOYSA-N	Yes	NA	286.087	0
8237	Flavaspidic acid			C24H30O8	CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O	NHVQLOCTXSMKIX-UHFFFAOYSA-N	No	3.8	446.194	0
16861	5-Fluorocytidine			C9H12FN3O5	C1=C(C(=NC(=O)N1C2C(C(C(O2)CO)O)O)N)F	STRZQWQNZQMHQR-UAKXSSHOSA-N	No	-2.1	261.076	0
28032	Showdomycin			C9H11NO6	C1=C(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	FFLUMYXAPXARJP-JBBNEOJLSA-N	No	-2.5	229.059	0
16132290	MCD peptide			C110H192N40O24S4	CCC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCCN)CCCNC(=N)N)CC4C=NC=N4)C(C)C)C(C)CC)CCCCN)CC5C=NC=N5)C(C)CC)CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)N	QMBRLNFAEHGOLY-UHFFFAOYSA-N	No	-8.4	2586.395	0
56841858	NORLESTRIN FE 1/50			C46H54FeO9	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O.C(=CC(=O)[O-])C(=O)[O-].[Fe+2]	ONFIFIBXYBZHGR-AQDTXGDVSA-L	Yes	NA	806.312	0
129671524	creatinine salicylate			C11H11N3O4	CN1C(C(=O)N=C1N)OC(=O)C2=CC=CC=C2O	PXYXBMZOWSVTBV-UHFFFAOYSA-N	No	0.7	249.075	0
211458	SCT-1			C18H22N2O3	COC1=C(C=C2C3CC(=O)C(CN3CCC2=C1)CCC#N)OC	QLSCNQCATINUIJ-UHFFFAOYSA-N	No	1.3	314.163	0
16052038	CLINDAMYCIN PALMITATE HYDROCHLORIDE	D01990		C34H64Cl2N2O6S	CCCCCCCCCCCCCCCC(=O)OC1C(C(C(OC1SC)C(C(C)Cl)NC(=O)C2CC(CN2C)CCC)O)O.Cl	GTNDZRUWKHDICY-DJHAJVGHSA-N	Yes	NA	698.386	0
100244	UNII-729P9SQE0C			C6H8N4O4	C1=C(C(=NN1CCO)[N+](=O)[O-])C(=O)N	LOIDMDPCSBUPCZ-UHFFFAOYSA-N	No	-1.5	200.055	0
33120	Glyceryl dioleate			C39H72O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O	DRAWQKGUORNASA-UHFFFAOYSA-N	No	14.3	620.538	0
129733199	glucose pyruvate acetate			C11H16O11	CC(=O)C(=O)OOC(=O)CC1(C(C(C(C(O1)CO)O)O)O)O	LAJCJBGHRNNRGT-ZLRZYOKSSA-N	No	-2.4	324.069	0
62883	Amoxicillin trihydrate	D00229		C16H25N3O8S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.O.O.O	MQXQVCLAUDMCEF-CWLIKTDRSA-N	Yes	NA	419.136	0
2563	302-53-4			C10H14N2O4	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN	TZFNLOMSOLWIDK-UHFFFAOYSA-N	No	-2.2	226.095	0
165667	Penicillin dihydrostreptomycin			C50H79N11O18S	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C	SCKOZAOOPAANGA-QTJXDAAMSA-N	Yes	NA	1153.533	0
2733788	38597-12-5			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-CHUNWDLHSA-N	No	-0.8	338.1	0
28425	BENZOCTAMINE			C18H19N	CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	GNRXCIONJWKSEA-UHFFFAOYSA-N	No	3.7	249.152	0
13472	androsta-1,4-diene-3,17-dione	C20144	HMDB0003422	C19H24O2	CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C	LUJVUUWNAPIQQI-QAGGRKNESA-N	No	3	284.178	0
151452	Arginine beta-naphthylamide			C16H21N5O	C1=CC=C2C=C(C=CC2=C1)NC(=O)C(CCCN=C(N)N)N	DICSXQHGGOAUNU-AWEZNQCLSA-N	No	0.6	299.175	0
656655	mitobronitol	"C13522;D02020"		C6H12Br2O4	C(C(C(C(C(CBr)O)O)O)O)Br	VFKZTMPDYBFSTM-KVTDHHQDSA-N	No	-0.3	307.908	0
129669644	sorbitol lactate			C9H18O9	CC(C(=O)OC(C(C(C(C(CO)O)O)O)O)O)O	XMNOPABUMOMASB-ISSDIKPZSA-N	No	-3.8	270.095	0
160618	THIAZINE RED			C24H15N3Na2O7S3	CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4=C(C5=CC=CC=C5C(=C4)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]	IUCFJXIRNJWRPI-UHFFFAOYSA-L	Yes	NA	598.987	0
198211	Antibiotic BL-S 339			C21H22N6O4S3	CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN=C(CC4=CC=CC=C4)N)SC2)C(=O)O	FRZDOWDOYKMQSN-UHFFFAOYSA-N	No	0.2	518.086	0
8425	2-Benzyl-4-chlorophenol	D03564		C13H11ClO	C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O	NCKMMSIFQUPKCK-UHFFFAOYSA-N	No	4	218.05	0
73415808	UNII-DL6OZ476V3			C8H10K2O15Sb2	C(C(C(=O)[O-])[O-])(C(=O)[O-])[O-].C(C(C(=O)[O-])[O-])(C(=O)[O-])[O-].O.O.O.[K+].[K+].[Sb+3].[Sb+3]	WBTCZEPSIIFINA-MSFWTACDSA-J	Yes	NA	667.737	0
23665426	Methyl acrylate polymer, sodium salt			C4H5NaO2	CC=CC(=O)[O-].[Na+]	GOCYQQKRJUGVRU-SQQVDAMQSA-M	Yes	NA	108.019	0
67430	156-41-2			C8H10ClN	C1=CC(=CC=C1CCN)Cl	SRXFXCKTIGELTI-UHFFFAOYSA-N	No	1.9	155.05	0
6933325	2-Hydroxyphenylacetate			C8H7O3-	C1=CC=C(C(=C1)CC(=O)[O-])O	CCVYRRGZDBSHFU-UHFFFAOYSA-M	No	1.5	151.04	-1
6912218	Cephamycin B			C25H29N3O11S	COC(=CC1=CC=C(C=C1)O)C(=O)OCC2=C(N3C(C(C3=O)(NC(=O)CCCC(C(=O)O)N)OC)SC2)C(=O)O	BVOBPJWSXSKGOO-MYWSHXOVSA-N	No	-1.8	579.152	0
2011	3-Acetylpyridine NAD			C22H29N6O14P2+	CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O	KPVQNXLUPNWQHM-UHFFFAOYSA-O	No	-5.1	663.122	1
3036915	3-Acetylpyridine-adenine dinucleotide phosphate			C22H29N6O17P3	CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O	CWZSJEPJRFQEBR-RBEMOOQDSA-N	No	-6.3	742.08	0
151449	7148-51-8			C19H30O	CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C	KRVXMNNRSSQZJP-LOVVWNRFSA-N	No	5.3	274.23	0
18218255	Val-His		HMDB0029129	C11H18N4O3	CC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)O)N	BNQVUHQWZGTIBX-UHFFFAOYSA-N	No	-2.5	254.138	0
342468	ile-tyr		HMDB0028919	C15H22N2O4	CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N	MUFXDFWAJSPHIQ-UHFFFAOYSA-N	No	-2.2	294.158	0
54686184	Pipacycline			C29H38N4O9	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCN(CC5)CCO)N(C)C)O	RAUQZDNDLCIQFJ-REHNUXHNSA-N	No	-2.3	586.264	0
53481562	(pyro)Glu-His-Trp-Ser-Tyr-Gly-Leu-Arg-Pro-Gly-NH2		HMDB0012965	C55H77N17O14	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCC(=O)O)N	KTVPQHFLYINKPT-BWHZHEQWSA-N	No	-5.5	1199.584	0
160607	Isonicotinylglycine	C16623	HMDB0041912	C8H8N2O3	C1=CN=CC=C1C(=O)NCC(=O)O	HKCLSDCBERVTCT-UHFFFAOYSA-N	No	-0.8	180.053	0
36906	5-Methoxy-alpha-methyltryptamine			C12H16N2O	CC(CC1=CNC2=C1C=C(C=C2)OC)N	OGNJZVNNKBZFRM-UHFFFAOYSA-N	No	1	204.126	0
191168	BL-S 217			C18H20N3O6S2+	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=[N+](C=C3)C)SC1)C(=O)O	MVCWQSBQUMRYDD-RHSMWYFYSA-O	No	-1	438.079	1
3032338	Ethylthiourea			C3H8N2S	CCNC(=S)N	GMEHFXXZSWDEDB-UHFFFAOYSA-N	No	-0.2	104.041	0
107258	p-Nitromethylamphetamine			C10H14N2O2	CC(CC1=CC=C(C=C1)[N+](=O)[O-])NC	FMYSLOHXMJLTRT-UHFFFAOYSA-N	No	1.9	194.106	0
167995	5-(2-Aminopropyl)-2-methylphenol			C10H15NO	CC1=C(C=C(C=C1)CC(C)N)O	XWLXNPMITZDCHL-UHFFFAOYSA-N	No	1.7	165.115	0
712438	Z-Tyr-OH			C17H17NO5	C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O	MCRMUCXATQAAMN-HNNXBMFYSA-N	No	1.7	315.111	0
54509705	tetrachlorothyronine			C15H11Cl4NO4	C1=CC(=CC=C1C(C(C(=O)O)(N(Cl)Cl)Cl)Cl)OC2=CC=C(C=C2)O	YIFOZCDHLHUIJV-WUJWULDRSA-N	No	2	410.941	0
30593	NSC 88913			C24H26O4	CC1CCCCC1=C(C2=CC=C(C=C2)OC(=O)C)C3=CC=C(C=C3)OC(=O)C	HCDCCKDQHKYDSN-UHFFFAOYSA-N	No	5.8	378.183	0
6857463	5alpha-Pregnane			C21H36	CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	JWMFYGXQPXQEEM-GCOKGBOCSA-N	No	8.4	288.282	0
9562058	NITROFURANTOIN SODIUM			C8H5N4NaO5	C1C(=NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-])[O-].[Na+]	AFDJQFFKYDCYIG-JSGFVSQVSA-M	Yes	NA	260.016	0
22833574	5-Pyrophosphomevalonate		HMDB0001981	C6H14O10P2	CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O	SIGQQUBJQXSAMW-LURJTMIESA-N	No	-3.2	308.006	0
76771	Disodium phenyl phosphate			C6H5Na2O4P	C1=CC=C(C=C1)OP(=O)([O-])[O-].[Na+].[Na+]	TYJOJLOWRIQYQM-UHFFFAOYSA-L	Yes	NA	217.972	0
3080936	Poly(glutamic acid-alanine)			C8H16N2O6	CC(C(=O)O)N.C(CC(=O)O)C(C(=O)O)N	WBWUIYCIVXDWHM-BHFSHLQUSA-N	Yes	NA	236.101	0
129630422	deamino-nadp			C21H30N7O17P3	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O	ACFIXJIJDZMPPO-URICTRAXSA-N	No	-6.8	745.091	0
54510520	diphosphopyridine			C5H7NO6P2	C1=CC=NC(=C1)P(=O)(O)OP(=O)(O)O	YITZDUMTVMSXAT-UHFFFAOYSA-N	No	-1.9	238.975	0
134506	Dehydroandrosterone		HMDB0005962	C19H28O2	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C	FMGSKLZLMKYGDP-HKQXQEGQSA-N	No	3.2	288.209	0
22887122	3-methyl glucose			C7H14O6	CC(C(C=O)O)(C(C(CO)O)O)O	HEVPOMZWTZQALZ-XZBKPIIZSA-N	No	-3.2	194.079	0
135398690	10-Formyldihydrofolate	C03204	HMDB0006485	C20H21N7O7	C1C(=NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	UXFQDXABPXWSTK-ZDUSSCGKSA-N	No	-1.5	471.15	0
3302	Ethylnandrol			C20H32O	CCC1(CCC2C1(CCC3C2CCC4=CCCCC34)C)O	AOXRBFRFYPMWLR-UHFFFAOYSA-N	No	5.1	288.245	0
53477567	homolanthionine			C8H16N2O4S	C(CSCCC(C(=O)O)N)C(C(=O)O)N	MBEPFGPQVBIIES-WDSKDSINSA-N	No	-5.6	236.083	0
129670544	glycerylphosphorylinositol			C9H15O10P	C(C(C(=O)P1(=O)C2(C1(C(C(C(C2O)O)O)O)O)O)O)O	ZZGJCYIATAGAOL-MVDDZWRDSA-N	No	-5.4	314.04	0
15805	NAFOXIDINE HYDROCHLORIDE	D05106		C29H32ClNO2	COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCCC5.Cl	HJOOGTROABIIIU-UHFFFAOYSA-N	Yes	NA	461.212	0
129629489	deoxyribose phosphate			C5H7O8P	C(C(C(C12C(=O)OP(=O)(O1)O2)O)O)O	IFEOFVMTGYNQIQ-UHFFFAOYSA-N	No	-2.3	225.988	0
7048686	(2R)-2,3-dihydroxypropyl phosphate			C3H7O6P-2	C(C(COP(=O)([O-])[O-])O)O	AWUCVROLDVIAJX-GSVOUGTGSA-L	No	-3	169.998	-2
54277788	glucosaminylglycerol			C9H19NO7	C(C1C(C(C(C(O1)C(C(CO)O)O)N)O)O)O	ROQDNPQBYQMMBI-IMVJZUHTSA-N	No	-3.6	253.116	0
89020	Methyl D-alaninate			C4H9NO2	CC(C(=O)OC)N	DWKPPFQULDPWHX-GSVOUGTGSA-N	No	-0.4	103.063	0
94194	901-56-4			C21H34O2	CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	QAAQQTDJEXMIMF-YZXCLFAISA-N	No	4.5	318.256	0
54686001	Coumamycin			C55H59N5O20	CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	WTIJXIZOODAMJT-ALIUUSDYSA-N	No	4.6	1109.375	0
8060	Amylamine			C5H13N	CCCCCN	DPBLXKKOBLCELK-UHFFFAOYSA-N	No	1.5	87.105	0
3084998	Sulfoevernan			C32H51O41S5-5	C(C1C(OC(C(C1O)O)OC2C(C(OC(C2O)OC3C(C(OC(C3O)OC4C(C(OC(C4O)OC5C(OC(C(C5O)O)CO)COS(=O)(=O)[O-])COS(=O)(=O)[O-])O)COS(=O)(=O)[O-])O)COS(=O)(=O)[O-])O)COS(=O)(=O)[O-])O	RPKFABXAVQGMDX-LVVATKCBSA-I	No	-12.8	1251.051	-5
2724394	alpha-Acetyllysine methyl ester			C9H18N2O3	CC(=O)NC(CCCCN)C(=O)OC	HHOLXTXLQMKUGJ-QMMMGPOBSA-N	No	-0.8	202.132	0
517056	2,3,4,5,6-Pentahydroxycaproic acid			C6H11NaO7	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+]	UPMFZISCCZSDND-UHFFFAOYSA-M	Yes	NA	218.04	0
54059068	triphosphopyridine			C5H8NO9P3	C1=CC=NC(=C1)P(=O)(O)OP(=O)(O)OP(=O)(O)O	LYIWNUNHDGMTHS-UHFFFAOYSA-N	No	-3	318.941	0
23677937	Mebane sodium salt			C16H19NaO2	CCC1C(C(CC=C1C2=CC=CC=C2)C(=O)[O-])C.[Na+]	PIFVVPYZGHCUTH-UHFFFAOYSA-M	Yes	NA	266.128	0
8367	ETRYPTAMINE			C12H16N2	CCC(CC1=CNC2=CC=CC=C21)N	ZXUMUPVQYAFTLF-UHFFFAOYSA-N	No	2.5	188.131	0
19939	Dequadin acetate			C34H46N4O4	CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.CC(=O)[O-].CC(=O)[O-]	IWYNVAJACBPVLT-UHFFFAOYSA-N	Yes	NA	574.352	0
22280901	urea ethanol			C3H10N2O2	CCO.C(=O)(N)N	XJFYWGIWEYQMPK-UHFFFAOYSA-N	Yes	NA	106.074	0
16132285	Norleusactido			C142H222N42O31	CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)N8CCCC8C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)N	CGPQJXLDFSQATH-GQLZCZGCSA-N	No	-4.8	3012.712	0
11701042	glycine acetate			C4H9NO4	CC(=O)O.C(C(=O)O)N	YDPHAWREMXVRAC-UHFFFAOYSA-N	Yes	NA	135.053	0
12004314	SP-10			C31H37N5O5	CC1CN(CCN1C(=O)C2CC2)C(=O)C(CC3=CNC4=C3C=CC=C4C(C)(C)C)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-]	DNDVBYOVESXLDM-UHFFFAOYSA-N	No	4.5	559.279	0
68540	Amiloride hydrochloride dihydrate	D00649		C6H13Cl2N7O3	C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.O.O.Cl	LTKVFMLMEYCWMK-UHFFFAOYSA-N	Yes	NA	301.046	0
67844	S-Ethyl trifluorothioacetate			C4H5F3OS	CCSC(=O)C(F)(F)F	VGGUKFAVHPGNBF-UHFFFAOYSA-N	No	2.1	158.001	0
54960	BENSULFURON-METHYL	C10937		C16H18N4O7S	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC	XMQFTWRPUQYINF-UHFFFAOYSA-N	No	1.6	410.09	0
14816	uranyl ion			O2U+2	O=[U+2]=O	WYICGPHECJFCBA-UHFFFAOYSA-N	No	NA	270.041	2
26442	o-Hydroxymercuribenzoic acid			C7H7HgO3	C1=CC=C(C(=C1)C(=O)O)[Hg].O	WWEUCOQWYWHEGS-UHFFFAOYSA-N	Yes	NA	341.01	0
129632276	Dithiofluorescein			C20H12O5S2	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=CC(=C(C(=C35)S)S)O	SFNBBVHLJHKFRS-UHFFFAOYSA-N	No	3.7	396.013	0
92225	Phthalyl-DL-glutamic Acid			C13H11NO6	C1=CC=C2C(=C1)C(=O)N(C2=O)C(CCC(=O)O)C(=O)O	FEFFSKLJNYRHQN-UHFFFAOYSA-N	No	0.4	277.059	0
131752015	Rhizocin		HMDB0036592	C20H35NO13	CC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)NC3C=C(C(C(C3O)O)O)CO)O	PJASXVPPJJZEIB-UHFFFAOYSA-N	No	-6	497.211	0
20346708	2-(sulfamoylamino)benzoic acid			C7H8N2O4S	C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)N	OAZOBYBYAKXURF-UHFFFAOYSA-N	No	1	216.02	0
129674462	glucose acetate propionate			C11H18O10	CC(C(=O)OOC(=O)C)C1(C(C(C(C(O1)CO)O)O)O)O	ALHSQSCOIXPIRP-OXAVEMHHSA-N	No	-1.7	310.09	0
7983	Butyl butyrate		HMDB0039620	C8H16O2	CCCCOC(=O)CCC	XUPYJHCZDLZNFP-UHFFFAOYSA-N	No	2.2	144.115	0
15415	MALAOXON	C07498	HMDB0060627	C10H19O7PS	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC	WSORODGWGUUOBO-UHFFFAOYSA-N	No	0.6	314.059	0
5282676	Phytenic acid			C20H38O2	CC(C)CCCC(C)CCCC(C)CCCC(=CC(=O)O)C	WDWBNNBRPVEEOD-CYVLTUHYSA-N	No	8.4	310.287	0
120202	Plasmocid			C17H25N3O	CCN(CC)CCCNC1=C2C(=CC(=C1)OC)C=CC=N2	WIPRQKODGRKUEW-UHFFFAOYSA-N	No	3.2	287.2	0
120201	Plasmocid dihydriodide			C17H27I2N3O	CCN(CC)CCCNC1=C2C(=CC(=C1)OC)C=CC=N2.I.I	BLNWKURCGYHVHB-UHFFFAOYSA-N	Yes	NA	543.024	0
5353902	15-hydroxy-9-oxoprosta-8(12),13-dien-1-oic acid			C20H32O4	CCCCCC(C=CC1=C(C(=O)CC1)CCCCCCC(=O)O)O	YBHMPNRDOVPQIN-WYMLVPIESA-N	No	4	336.23	0
9363	ETHAMIVAN	D04080		C12H17NO3	CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC	BQJODPIMMWWMFC-UHFFFAOYSA-N	No	2.1	223.121	0
89001	Hydroquinidine gluconate			C26H38N2O9	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O.C(C(C(C(C(C(=O)O)O)O)O)O)O	LFDHHWHDYXAPIG-OSPZJNBRSA-N	Yes	NA	522.258	0
9635	1,1,1-Trichlorotrifluoroethane			C2Cl3F3	C(C(Cl)(Cl)Cl)(F)(F)F	BOSAWIQFTJIYIS-UHFFFAOYSA-N	No	3.2	185.902	0
164748	Magnesium malate			C4H4MgO5	C(C(C(=O)[O-])O)C(=O)[O-].[Mg+2]	JFQQIWNDAXACSR-UHFFFAOYSA-L	Yes	NA	155.991	0
2004	ethyl N-acetyltyrosinate			C13H17NO4	CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C	SKAWDTAMLOJQNK-UHFFFAOYSA-N	No	0.7	251.116	0
68940	Cefaloram			C18H18N2O6S	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)O	GOFCPYKUMJBHBH-RHSMWYFYSA-N	No	0.2	390.089	0
21187578	Diazenecarboxylic acid, hydrazide			CH4N4O	C(=O)(NN)N=N	WFJFGMLKAISFOZ-UHFFFAOYSA-N	No	-0.1	88.039	0
135404924	Andenogen			C17H17N4NaO6	CN1CC(C2=CC(=C(C=C21)O)N=NC(=O)N)O.C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]	JZMQADOQZYQTFU-UHFFFAOYSA-M	Yes	NA	396.105	0
10421208	ZINC BROMIDE			Br2Zn	[Zn+2].[Br-].[Br-]	VNDYJBBGRKZCSX-UHFFFAOYSA-L	Yes	NA	223.764	0
72202	Acid fuchsin			C20H17N3Na2O9S3	CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=N)S(=O)(=O)[O-].[Na+].[Na+]	WZRZTHMJPHPAMU-UHFFFAOYSA-L	Yes	NA	584.992	0
417951	Troxonium			C18H30NO5+	CC[N+](CC)(CC)CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC	UDKQGBNUPIFBSJ-UHFFFAOYSA-N	No	2.8	340.212	1
12633	Xylocholine bromide			C13H22BrNO	CC1=C(C(=CC=C1)C)OCC[N+](C)(C)C.[Br-]	ZFHWDLYDBITDJK-UHFFFAOYSA-M	Yes	NA	287.088	0
5463441	Nitrogen sulfide			NS	[N]=S	QXTCFDCJXWLNAP-UHFFFAOYSA-N	No	1.9	45.975	0
9304	101-29-1			C7H5I2NO3	C1=C(C(=O)C(=CN1CC(=O)O)I)I	PVBALTLWZVEAIO-UHFFFAOYSA-N	No	1.2	404.836	0
9037	SCHRADAN	C19015		C8H24N4O3P2	CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C	SZKKRCSOSQAJDE-UHFFFAOYSA-N	No	-0.3	286.132	0
66991	2-(2-Methoxyethyl)pyridine	C18396		C8H11NO	COCCC1=CC=CC=N1	QRBVCAWHUSTDOT-UHFFFAOYSA-N	No	0.7	137.084	0
5285740	GNF-Pf-182			C27H34N4O3	CCN(CC)CCCC(C)NC1=CC(=NC2=C1C=C(C=C2)OC)C=CC3=CC=C(C=C3)[N+](=O)[O-]	XWBADQOPXPRKBX-FMIVXFBMSA-N	No	6.2	462.263	0
71724	Penicillin N	C06564		C14H21N3O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C	MIFYHUACUWQUKT-GPUHXXMPSA-N	No	-2.5	359.115	0
516896	Potassium periodate			IKO4	[O-]I(=O)(=O)=O.[K+]	FJVZDOGVDJCCCR-UHFFFAOYSA-M	Yes	NA	229.848	0
11459	3,5-DINITROPHENOL			C6H4N2O5	C1=C(C=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]	UEMBNLWZFIWQFL-UHFFFAOYSA-N	No	2.4	184.012	0
11348	3,4-DINITROPHENOL			C6H4N2O5	C1=CC(=C(C=C1O)[N+](=O)[O-])[N+](=O)[O-]	AKLOLDQYWQAREW-UHFFFAOYSA-N	No	1.2	184.012	0
9492	2,5-DINITROPHENOL			C6H4N2O5	C1=CC(=C(C=C1[N+](=O)[O-])O)[N+](=O)[O-]	UWEZBKLLMKVIPI-UHFFFAOYSA-N	No	1.8	184.012	0
11312	2,6-DINITROPHENOL			C6H4N2O5	C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]	JCRIDWXIBSEOEG-UHFFFAOYSA-N	No	1.4	184.012	0
3032321	Buthalital			C11H16N2O2S	CC(C)CC1(C(=O)NC(=S)NC1=O)CC=C	QHJOIAXHOQIPJT-UHFFFAOYSA-N	No	2.3	240.093	0
61560	50811-63-7			Fe2H2O4	O.[O-2].[O-2].[O-2].[Fe+3].[Fe+3]	QGPQTSCLUYMZHL-UHFFFAOYSA-N	Yes	NA	177.865	0
9333	Anansiol			C7H11NO2	CCC(C)(C#C)OC(=O)N	GXCDLJXPZVCHBX-UHFFFAOYSA-N	No	0.6	141.079	0
11768666	HYPOGLYCIN			C7H11NO2	C=C1CC1CC(C(=O)O)N	OOJZCXFXPZGUBJ-RITPCOANSA-N	No	-2.5	141.079	0
201356	Ro 3-0422			C15H22NO8PS	CCOP(=O)(OCC)OC1=CC2=CC=CC=C2[N+](=C1)C.COS(=O)(=O)[O-]	YIGJQDOVGHXIJZ-UHFFFAOYSA-M	Yes	NA	407.08	0
3060564	BRN 0210487			C11H18NO4P	CC(C)OP(=O)(OC1=CN=CC=C1)OC(C)C	ACKRFIVKCUEHFW-UHFFFAOYSA-N	No	1.9	259.097	0
68290	Isovaleryl diethylamide			C9H19NO	CCN(CC)C(=O)CC(C)C	QZMQDHNCNUGQSO-UHFFFAOYSA-N	No	1.7	157.147	0
25316	377C54			C24H34N2O2	C1CCC(CC1)NCC2=C(C3=C(C=C2)C(=C(C=C3)O)CNC4CCCCC4)O	QBEPKQYTCNCPMF-UHFFFAOYSA-N	No	4.8	382.262	0
9966159	L-phenylalanyl-L-histidine			C15H18N4O3	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CN=CN2)C(=O)O)N	OHUXOEXBXPZKPT-STQMWFEESA-N	No	-2.7	302.138	0
79094	Alanylglycine		HMDB0006899	C5H10N2O3	CC(C(=O)NCC(=O)O)N	CXISPYVYMQWFLE-UHFFFAOYSA-N	No	-3.7	146.069	0
74525	1792-41-2			C9H10N2	CC1=CC2=C(C=C1)N=C(N2)C	MVHOAOSHABGEFL-UHFFFAOYSA-N	No	2.3	146.084	0
16132343	Splenin			C255H416N66O77	CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C5CCCN5C(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CCC(=O)O)NC(=O)C7CCCN7	ABNUIHVJBBDMOA-VSTQVDAASA-N	No	-21.8	5637.073	0
11101	2-NITROBENZALDEHYDE			C7H5NO3	C1=CC=C(C(=C1)C=O)[N+](=O)[O-]	CMWKITSNTDAEDT-UHFFFAOYSA-N	No	1.7	151.027	0
637969	piperidinium			C5H12N+	C1CC[NH2+]CC1	NQRYJNQNLNOLGT-UHFFFAOYSA-O	No	0.8	86.097	1
78125	Potassium phthalate			C8H4K2O4	C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-].[K+].[K+]	GOMCKELMLXHYHH-UHFFFAOYSA-L	Yes	NA	241.938	0
16129635	Tyrocidine A	C12041		C66H87N13O13	CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6	GSXRBRIWJGAPDU-BBVRJQLQSA-N	No	2.8	1269.655	0
11957504	2-Chloro-DG			C6H11ClO5	C(C1C(C(C(C(O1)O)Cl)O)O)O	SNGNCYILSHZBLM-IHVYINHVSA-N	No	-1.3	198.03	0
120720	Penicillin X	C17404		C16H18N2O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=C(C=C3)O)C(=O)O)C	AZCVBVRUYHKWHU-MBNYWOFBSA-N	No	1.5	350.094	0
7879	107-64-2			C38H80ClN	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]	REZZEXDLIUJMMS-UHFFFAOYSA-M	Yes	NA	585.598	0
141101	Methanetetracarbonitrile			C5N4	C(#N)C(C#N)(C#N)C#N	XKGUKYPCHPHAJL-UHFFFAOYSA-N	No	-0.4	116.012	0
73031	Trypan red			C32H19N6Na5O15S5	C1=CC(=CC=C1C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]	RBDJQFKUZPMOFH-UHFFFAOYSA-I	Yes	NA	1001.9	0
408832	Vital new red			C34H28N6O9S3	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3N)S(=O)(=O)O)S(=O)(=O)O)C)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)O)N	OFGVQLJUXSRVEG-UHFFFAOYSA-N	No	5.8	760.108	0
3080567	Vital new red			C34H25N6Na3O9S3	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3N)S(=O)(=O)[O-])S(=O)(=O)[O-])C)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)[O-])N.[Na+].[Na+].[Na+]	MENFRIQISKNZDL-UHFFFAOYSA-K	Yes	NA	826.054	0
7365	Phenylarsonic acid			C6H7AsO3	C1=CC=C(C=C1)[As](=O)(O)O	LVKZSFMYNWRPJX-UHFFFAOYSA-N	No	NA	201.961	0
698	Estrone-d4			C18H22O2	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O	DNXHEGUUPJUMQT-UHFFFAOYSA-N	No	3.1	270.162	0
19116	Azo fuchsine	C20346		C16H11N3Na2O7S2	C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+]	LQJVOKWHGUAUHK-UHFFFAOYSA-L	Yes	NA	466.983	0
23690446	NEOARSPHENAMINE			C13H13As2N2NaO4S	C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)NCS(=O)[O-])N)O.[Na+]	BGYSJUFVJUJSOL-UHFFFAOYSA-M	Yes	NA	465.893	0
14771	ARSENIC PENTOXIDE			As2O5	O=[As](=O)O[As](=O)=O	COHDHYZHOPQOFD-UHFFFAOYSA-N	No	NA	229.818	0
126627	142058-13-7			C19H21Br2NO	C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCN(CCBr)CCBr	JUMKLYDOIUWANQ-UHFFFAOYSA-N	No	4.7	438.997	0
55285412	654666-65-6			C6H9N3O	C1CNCC2=C1C(=O)NN2	UPMMUUFLHUEUKP-UHFFFAOYSA-N	No	-0.8	139.075	0
5448	Thiomuscimol			C4H6N2OS	C1=C(SNC1=O)CN	QVBUOPGWPXUAHT-UHFFFAOYSA-N	No	-1.3	130.02	0
73864	Bisphenol AF	C14350		C15H10F6O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O	ZFVMWEVVKGLCIJ-UHFFFAOYSA-N	No	4.5	336.058	0
90469070	Descovy			C29H39FN9O8PS	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OC3=CC=CC=C3.C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F	NEPFAYPIICYVCG-CFISUTRVSA-N	Yes	NA	723.236	0
98280	S-Allyl-L -cysteine		HMDB0034323	C6H11NO2S	C=CCSCC(C(=O)O)N	ZFAHNWWNDFHPOH-UHFFFAOYSA-N	No	-2.1	161.051	0
8754	Benzododecinium			C21H38N+	CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1	CYDRXTMLKJDRQH-UHFFFAOYSA-N	No	7.4	304.3	1
8756	Benzyldimethyltetradecylammonium			C23H42N+	CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1	WNBGYVXHFTYOBY-UHFFFAOYSA-N	No	8.4	332.332	1
102851	Dihydroheptachlor			C10H7Cl7	C1CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl	DRKYTUDHOKREMS-UHFFFAOYSA-N	No	4.6	373.834	0
132846	L-733060			C20H19F6NO	C1CC(C(NC1)C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F	FCDRFVCGMLUYPG-ROUUACIJSA-N	No	5	403.137	0
3792	Itopride	D08094		C20H26N2O4	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC	QQQIECGTIMUVDS-UHFFFAOYSA-N	No	2.3	358.189	0
594832	1H-Indole-2-carboxamide			C9H8N2O	C1=CC=C2C(=C1)C=C(N2)C(=O)N	VFHUJFBEFDVZPJ-UHFFFAOYSA-N	No	1.7	160.064	0
127047042	CHEMBL3799345			C22H16N2O2	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4N3	GMOKHFJBRPDKDT-UHFFFAOYSA-N	No	5	340.121	0
76959961	(2s)-2-{[(2s)-2-{[(2r)-2-Hydroxypropyl]oxy}propyl]oxy}propan-1-Ol			C9H20O4	CC(CO)OCC(C)OCC(C)O	LCZVSXRMYJUNFX-VGMNWLOBSA-N	No	-0.4	192.136	0
9578005	dexlansoprazole	D08903		C16H14F3N3O2S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F	MJIHNNLFOKEZEW-RUZDIDTESA-N	No	2.8	369.076	0
5318865	Kukoamine A	C17615	HMDB0030392	C28H42N4O6	C1=CC(=C(C=C1CCC(=O)NCCCNCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O	IOLDDENZPBFBHV-UHFFFAOYSA-N	No	1.8	530.31	0
135876149	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-SBMPKVQQSA-N	No	4.9	822.405	0
5318869	Kumatakenin			C17H14O6	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O	BJBUTJQYZDYRMJ-UHFFFAOYSA-N	No	2.5	314.079	0
52927753	PI(18:1(9Z)/19:0)			C46H87O13P	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	GZDTXQSVAYKAPA-OSUHJVCTSA-N	No	12	878.588	0
52928297	PI(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C49H79O13P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	FGJIPINHJVAJIH-QFXMORSCSA-N	No	8.8	906.526	0
52927810	PI(18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))			C47H77O13P	CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	RCLVRJSULMPKNE-UATPMQAKSA-N	No	8.2	880.51	0
52927811	PI(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))			C47H75O13P	CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	SIPKDFIDCLQBFJ-XDFIZEMRSA-N	No	7.5	878.495	0
52927817	PI(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C49H77O13P	CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	XKNCVEQQLWEFTM-FJIOKPTLSA-N	No	8.1	904.51	0
52928614	PI(20:1(11Z)/0:0)			C29H55O12P	CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	ZKGGMMGBNKHRSC-GIQBXXNWSA-N	No	3.6	626.343	0
52928268	PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)			C47H79O13P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	CRCOAJDIFXUUSC-VBMMBXAGSA-N	No	9.3	882.526	0
52925332	PS(16:1(9Z)/22:0)		HMDB0112364	C44H84NO10P	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(C(=O)O)N	SGXZEEXNPGEKSF-ZOMJBIPJSA-N	No	12.2	817.583	0
52925387	PS(17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C45H74NO10P	CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	VTWZEYWXBMBMRP-VQCKQXSCSA-N	No	8.6	819.505	0
52925614	PS(19:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))			C45H76NO10P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	XJTJQIYYJAMMJK-DRKWNBCKSA-N	No	9.1	821.521	0
52925806	PS(21:0/20:4(5Z,8Z,11Z,14Z))			C47H84NO10P	CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	FBXZLQIWPVMBRQ-OKAUIUEPSA-N	No	11.8	853.583	0
52925844	PS(22:1(11Z)/17:1(9Z))			C45H84NO10P	CCCCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCC	LAJMJRGVVYDDPS-BOJRZQGVSA-N	No	11.8	829.583	0
52925951	PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/21:0)			C49H84NO10P	CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(C(=O)O)N	BBTUBQHEQYTODF-IEXOCICWSA-N	No	11.7	877.583	0
44259256	Quercetin 3-(2''-galloyl-alpha-L-arabinopyranoside)			C27H22O15	C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O	XLHGECRFSYAHQI-ZRLHDRKVSA-N	No	1.6	586.096	0
56937433	1-dodecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol			C57H88O6	CCCCCCCCCCCC(=O)OCC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	SGFZIDATZVLYKV-OYJZFZTOSA-N	No	17.3	868.658	0
56939858	1-(9Z,12Z-heptadecadienoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol			C56H90O6	CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COC(=O)CCCCC=CCC=CCC=CCC=CCC	QIYYOZWOZYYCKW-KALZIWPUSA-N	No	17.7	858.674	0
9545264	1-(9Z,12Z-heptadecadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol			C60H96O6	CCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC	QXWYDOVRSICXKC-FUOSYHHSSA-N	No	19.2	912.721	0
5281231	beta-Carotene 5,6-epoxide	C08587		C40H56O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CCCC2(O3)C)(C)C)C)C	RVCRIPILOFSMFG-WWSVUWEKSA-N	No	12.7	552.433	0
262	2,3-butanediol		HMDB0003156	C4H10O2	CC(C(C)O)O	OWBTYPJTUOEWEK-UHFFFAOYSA-N	No	-0.9	90.068	0
1136	4-METHYL-5-THIAZOLEETHANOL	C04294	HMDB0032985	C6H9NOS	CC1=C(SC=N1)CCO	BKAWJIRCKVUVED-UHFFFAOYSA-N	No	0.8	143.04	0
6854	CARBAZOLE	C08060		C12H9N	C1=CC=C2C(=C1)C3=CC=CC=C3N2	UJOBWOGCFQCDNV-UHFFFAOYSA-N	No	3.7	167.073	0
101465	22-Oxocholesterol			C27H44O2	CC(C)CCC(=O)C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	ZJIBAMHOAQWYSE-CNXJXGGASA-N	No	6.6	400.334	0
913	2-(Methylamino)-1-phenylethanol	C03711	HMDB0001387	C9H13NO	CNCC(C1=CC=CC=C1)O	ZCTYHONEGJTYQV-UHFFFAOYSA-N	No	-0.3	151.1	0
69217	1-Methylhydantoin	C02565	HMDB0003646	C4H6N2O2	CN1CC(=O)NC1=O	RHYBFKMFHLPQPH-UHFFFAOYSA-N	No	-0.9	114.043	0
94220	Lactamide			C3H7NO2	CC(C(=O)N)O	SXQFCVDSOLSHOQ-UHFFFAOYSA-N	No	-1.1	89.048	0
286	Aminooxyacetic acid			C2H5NO3	C(C(=O)O)ON	NQRKYASMKDDGHT-UHFFFAOYSA-N	No	-3.4	91.027	0
439377	N-Methyl-L-glutamic acid	C01046	HMDB0062660	C6H11NO4	CNC(CCC(=O)O)C(=O)O	XLBVNMSMFQMKEY-BYPYZUCNSA-N	No	-3	161.069	0
439202	L-canavanine	C00308	HMDB0002706	C5H12N4O3	C(CON=C(N)N)C(C(=O)O)N	FSBIGDSBMBYOPN-VKHMYHEASA-N	No	-4.8	176.091	0
11321	1-Acetylisatin	C02172		C10H7NO3	CC(=O)N1C2=CC=CC=C2C(=O)C1=O	LPGDEHBASRKTDG-UHFFFAOYSA-N	No	0.4	189.043	0
6293	Alizarin	C01474		C14H8O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O	RGCKGOZRHPZPFP-UHFFFAOYSA-N	No	3.2	240.042	0
4377	N-Methyl-DL-alanine			C4H9NO2	CC(C(=O)O)NC	GDFAOVXKHJXLEI-UHFFFAOYSA-N	No	-2.5	103.063	0
439352	Dithioerythritol	C00950		C4H10O2S2	C(C(C(CS)O)O)S	VHJLVAABSRFDPM-ZXZARUISSA-N	No	-0.4	154.012	0
9018	Phytol			C20H40O	CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C	BOTWFXYSPFMFNR-RTBURBONSA-N	No	8.2	296.308	0
11082	6-Aminopenicillanic acid	C02954	HMDB0060618	C8H12N2O3S	CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C	NGHVIOIJCVXTGV-ALEPSDHESA-N	No	-2.1	216.057	0
121935	20-hydroxycholesterol	C05500		C27H46O2	CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	MCKLJFJEQRYRQT-APGJSSKUSA-N	No	6.9	402.35	0
7768	azepan-2-one	C06593	HMDB0062769	C6H11NO	C1CCC(=O)NCC1	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	No	-0.1	113.084	0
6986	2-Isopropyl-5-methylcyclohexanone			C10H18O	CC1CCC(C(=O)C1)C(C)C	NFLGAXVYCFJBMK-UHFFFAOYSA-N	No	2.7	154.136	0
598	2-Mercaptoethanesulfonic acid	C03576	HMDB0003745	C2H6O3S2	C(CS(=O)(=O)O)S	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	No	-0.6	141.976	0
88958	21598-06-1			C9H7NO3	C1=CC2=C(C=C1O)C=C(N2)C(=O)O	BIMHWDJKNOMNLD-UHFFFAOYSA-N	No	2	177.043	0
6082	methoxamine	"C07513;D08201"	HMDB0014861	C11H17NO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)N	WJAJPNHVVFWKKL-UHFFFAOYSA-N	No	0.5	211.121	0
5280536	Coniferaldehyde	C02666	HMDB0141782	C10H10O3	COC1=C(C=CC(=C1)C=CC=O)O	DKZBBWMURDFHNE-NSCUHMNNSA-N	No	1.5	178.063	0
2355	Bergapten	"C01557;D07521"	HMDB0030637	C12H8O4	COC1=C2C=CC(=O)OC2=CC3=C1C=CO3	BGEBZHIAGXMEMV-UHFFFAOYSA-N	No	2.3	216.042	0
98249	N-Ethylmaleamic acid			C6H9NO3	CCNC(=O)C=CC(=O)O	HBQGCOWNLUOCBU-UHFFFAOYSA-N	No	-0.3	143.058	0
12364	Adipamide			C6H12N2O2	C(CCC(=O)N)CC(=O)N	GVNWZKBFMFUVNX-UHFFFAOYSA-N	No	-1.2	144.09	0
115288	20448-79-7			C8H13NO2	C1CC2CC1CC2(C(=O)O)N	MPUVBVXDFRDIPT-UHFFFAOYSA-N	No	-1.9	155.095	0
65098	L-norvaline	C01826		C5H11NO2	CCCC(C(=O)O)N	SNDPXSYFESPGGJ-BYPYZUCNSA-N	No	-2.1	117.079	0
13538	3-Cyanoalanine			C4H6N2O2	C(C#N)C(C(=O)O)N	BXRLWGXPSRYJDZ-UHFFFAOYSA-N	No	-3.7	114.043	0
13006	1,2-CYCLOHEXANEDIONE	C06105	HMDB0031344	C6H8O2	C1CCC(=O)C(=O)C1	OILAIQUEIWYQPH-UHFFFAOYSA-N	No	-0.1	112.052	0
22819	1-INDANOL	C01710	HMDB0059601	C9H10O	C1CC2=CC=CC=C2C1O	YIAPLDFPUUJILH-UHFFFAOYSA-N	No	1.5	134.073	0
470	2,4-Diaminobutanoic acid		HMDB0002362	C4H10N2O2	C(CN)C(C(=O)O)N	OGNSCSPNOLGXSM-UHFFFAOYSA-N	No	-4.6	118.074	0
397	indole-3-acetamide	C02693	HMDB0029739	C10H10N2O	C1=CC=C2C(=C1)C(=CN2)CC(=O)N	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	No	0.8	174.079	0
66085	8-Aminooctanoic acid			C8H17NO2	C(CCCC(=O)O)CCCN	UQXNEWQGGVUVQA-UHFFFAOYSA-N	No	-2.6	159.126	0
19212	ECDYSONE	C00477		C27H44O6	CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O	UPEZCKBFRMILAV-JMZLNJERSA-N	No	1.7	464.314	0
1016	O-Phospho-DL-threonine			C4H10NO6P	CC(C(C(=O)O)N)OP(=O)(O)O	USRGIUJOYOXOQJ-UHFFFAOYSA-N	No	-4.7	199.025	0
9475	DL-Norleucine			C6H13NO2	CCCCC(C(=O)O)N	LRQKBLKVPFOOQJ-UHFFFAOYSA-N	No	-1.5	131.095	0
865	2,6-Diaminopimelic acid			C7H14N2O4	C(CC(C(=O)O)N)CC(C(=O)O)N	GMKMEZVLHJARHF-UHFFFAOYSA-N	No	-5.9	190.095	0
637758	ETHYL CINNAMATE	C06359		C11H12O2	CCOC(=O)C=CC1=CC=CC=C1	KBEBGUQPQBELIU-CMDGGOBGSA-N	No	3	176.084	0
11137200	(2R,3S)-3-hydroxypyrrolidine-2-carboxylic acid		HMDB0002113	C5H9NO3	C1CNC(C1O)C(=O)O	BJBUEDPLEOHJGE-IUYQGCFVSA-N	No	-3.2	131.058	0
2181	3-(piperidin-2-yl)pyridine	C06180	HMDB0004350	C10H14N2	C1CCNC(C1)C2=CN=CC=C2	MTXSIJUGVMTTMU-UHFFFAOYSA-N	No	1	162.116	0
135408753	4-Hydroxyquinazoline			C8H6N2O	C1=CC=C2C(=C1)C(=O)NC=N2	QMNUDYFKZYBWQX-UHFFFAOYSA-N	No	0.7	146.048	0
5460194	2-O-alpha-mannosyl-D-glycerate	C11544		C9H16O9	C(C1C(C(C(C(O1)OC(CO)C(=O)O)O)O)O)O	DDXCFDOPXBPUJC-SAYMMRJXSA-N	No	-3.1	268.079	0
5425	3-Hydroxyaspartic acid			C4H7NO5	C(C(C(=O)O)O)(C(=O)O)N	YYLQUHNPNCGKJQ-UHFFFAOYSA-N	No	-4.4	149.032	0
643801	METHYL PALMITOLEATE			C17H32O2	CCCCCCC=CCCCCCCCC(=O)OC	IZFGRAGOVZCUFB-HJWRWDBZSA-N	No	6.5	268.24	0
3657	hydroxyurea	"C07044;D00341"	HMDB0015140	CH4N2O2	C(=O)(N)NO	VSNHCAURESNICA-UHFFFAOYSA-N	No	-1.8	76.027	0
108001	(RS)-3,5-DHPG			C8H9NO4	C1=C(C=C(C=C1O)O)C(C(=O)O)N	HOOWCUZPEFNHDT-UHFFFAOYSA-N	No	-2.4	183.053	0
11848	2,3-Dimethylsuccinic acid			C6H10O4	CC(C(C)C(=O)O)C(=O)O	KLZYRCVPDWTZLH-UHFFFAOYSA-N	No	0.4	146.058	0
441040	3,6-Anhydro-D-galactose			C6H10O5	C1C(C(C(O1)C(C=O)O)O)O	WZYRMLAWNVOIEX-ARQDHWQXSA-N	No	-1.9	162.053	0
5356793	trans,trans-Muconic acid		"HMDB0062661;HMDB0062704"	C6H6O4	C(=CC(=O)O)C=CC(=O)O	TXXHDPDFNKHHGW-ZPUQHVIOSA-N	No	0.2	142.027	0
440080	1-Kestose	C03661	HMDB0011729	C18H32O16	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)CO)O)O)O)O	VAWYEUIPHLMNNF-OESPXIITSA-N	No	-5.5	504.169	0
107148	Galactinol		HMDB0039876	C12H22O11	C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O	VCWMRQDBPZKXKG-UHFFFAOYSA-N	No	-5.3	342.116	0
92817	Melezitose	C08243	HMDB0011730	C18H32O16	C(C1C(C(C(C(O1)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O)O)O)O	QWIZNVHXZXRPDR-WSCXOGSTSA-N	No	-5.8	504.169	0
62348	Vanillyl alcohol	C06317	HMDB0032012	C8H10O3	COC1=C(C=CC(=C1)CO)O	ZENOXNGFMSCLLL-UHFFFAOYSA-N	No	0	154.063	0
656894	IPTG			C9H18O5S	CC(C)SC1C(C(C(C(O1)CO)O)O)O	BPHPUYQFMNQIOC-NXRLNHOXSA-N	No	-0.5	238.087	0
5280802	Sinapaldehyde	C05610		C11H12O4	COC1=CC(=CC(=C1O)OC)C=CC=O	CDICDSOGTRCHMG-ONEGZZNKSA-N	No	1.4	208.074	0
535	1-Aminocyclopropanecarboxylic acid	C01234	HMDB0036458	C4H7NO2	C1CC1(C(=O)O)N	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	No	-2.8	101.048	0
92797	Sophorose			C12H22O11	C(C1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O)O	PZDOWFGHCNHPQD-VNNZMYODSA-N	No	-5	342.116	0
203	Allantoic acid	C00499	HMDB0001209	C4H8N4O4	C(C(=O)O)(NC(=O)N)NC(=O)N	NUCLJNSWZCHRKL-UHFFFAOYSA-N	No	-2.6	176.055	0
11096158	N-Acetyl-beta-D-mannosamine		HMDB0001129	C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-OZRXBMAMSA-N	No	-1.7	221.09	0
8201	METHYL STEARATE		HMDB0034154	C19H38O2	CCCCCCCCCCCCCCCCCC(=O)OC	HPEUJPJOZXNMSJ-UHFFFAOYSA-N	No	9	298.287	0
6430833	cis-Phytol			C20H40O	CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C	BOTWFXYSPFMFNR-QYLFUYDXSA-N	No	8.2	296.308	0
122336	trehalose-6-phosphate	C00689	HMDB0001124	C12H23O14P	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O	LABSPYBHMPDTEL-LIZSDCNHSA-N	No	-5.8	422.083	0
18986	5-Methoxyindole-3-acetic acid	C05660	HMDB0004096	C11H11NO3	COC1=CC2=C(C=C1)NC=C2CC(=O)O	COCNDHOPIHDTHK-UHFFFAOYSA-N	No	1.4	205.074	0
671	1,4-Dihydroxy-2-naphthoic acid	C03657		C11H8O4	C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O	VOJUXHHACRXLTD-UHFFFAOYSA-N	No	2.5	204.042	0
3872	lactulose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O	JCQLYHFGKNRPGE-UHFFFAOYSA-N	No	-4.3	342.116	0
4788	phloretin	C00774	HMDB0003306	C15H14O5	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O	VGEREEWJJVICBM-UHFFFAOYSA-N	No	2.6	274.084	0
8139	Methyl laurate		HMDB0031018	C13H26O2	CCCCCCCCCCCC(=O)OC	UQDUPQYQJKYHQI-UHFFFAOYSA-N	No	5.8	214.193	0
2082	albendazole	"C01779;D00134"	HMDB0014659	C12H15N3O2S	CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	HXHWSAZORRCQMX-UHFFFAOYSA-N	No	2.9	265.088	0
11983	2-INDANONE	C07727		C9H8O	C1C(=O)CC2=CC=CC=C21	UMJJFEIKYGFCAT-UHFFFAOYSA-N	No	1.3	132.058	0
5284421	METHYL LINOLEATE		HMDB0034381	C19H34O2	CCCCCC=CCC=CCCCCCCCC(=O)OC	WTTJVINHCBCLGX-NQLNTKRDSA-N	No	6.9	294.256	0
6844	1-Hydroxy-2-naphthoic acid	C03203		C11H8O3	C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O	SJJCQDRGABAVBB-UHFFFAOYSA-N	No	2.6	188.047	0
25588	Glucoheptonic acid			C7H14O8	C(C(C(C(C(C(C(=O)O)O)O)O)O)O)O	KWMLJOLKUYYJFJ-VFUOTHLCSA-N	No	-4	226.069	0
7680	2-PHENYLACETAMIDE	C02505	HMDB0010715	C8H9NO	C1=CC=C(C=C1)CC(=O)N	LSBDFXRDZJMBSC-UHFFFAOYSA-N	No	0.5	135.068	0
9679	360-97-4	C04051	HMDB0003192	C4H6N4O	C1=NC(=C(N1)C(=O)N)N	DVNYTAVYBRSTGK-UHFFFAOYSA-N	No	-0.5	126.054	0
10393	2-(4-Hydroxyphenyl)ethanol	C06044	HMDB0004284	C8H10O2	C1=CC(=CC=C1CCO)O	YCCILVSKPBXVIP-UHFFFAOYSA-N	No	0.4	138.068	0
14349	1138-80-3	C03710		C10H11NO4	C1=CC=C(C=C1)COC(=O)NCC(=O)O	CJUMAFVKTCBCJK-UHFFFAOYSA-N	No	1	209.069	0
7515	N-METHYLANILINE	C02299		C7H9N	CNC1=CC=CC=C1	AFBPFSWMIHJQDM-UHFFFAOYSA-N	No	1.7	107.073	0
6926	2-Aminobenzenesulfonic acid	C06333		C6H7NO3S	C1=CC=C(C(=C1)N)S(=O)(=O)O	ZMCHBSMFKQYNKA-UHFFFAOYSA-N	No	0.4	173.015	0
6665	Dihydrocholesterol		HMDB0000908	C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-QCYZZNICSA-N	No	9.4	388.371	0
529	Phosphoglycolic acid	C00988	HMDB0000816	C2H5O6P	C(C(=O)O)OP(=O)(O)O	ASCFNMCAHFUBCO-UHFFFAOYSA-N	No	-2	155.982	0
10434	1,3-Cyclohexanedione	C01066		C6H8O2	C1CC(=O)CC(=O)C1	HJSLFCCWAKVHIW-UHFFFAOYSA-N	No	0	112.052	0
5352005	Retusin			C19H18O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)OC	HHGPYJLEJGNWJA-UHFFFAOYSA-N	No	3.5	358.105	0
88709	Palmityl laurate			C28H56O2	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	VWOKINHIVGKNRX-UHFFFAOYSA-N	No	13	424.428	0
448864	Cetyl caprylate			C24H48O2	CCCCCCCCCCCCCCCCOC(=O)CCCCCCC	DWMMZQMXUWUJME-UHFFFAOYSA-N	No	10.9	368.365	0
76716	3236-71-3			C25H18O2	C1=CC=C2C(=C1)C3=CC=CC=C3C2(C4=CC=C(C=C4)O)C5=CC=C(C=C5)O	YWFPGFJLYRKYJZ-UHFFFAOYSA-N	No	6	350.131	0
9816286	hexanoyl-lysine			C12H24N2O3	CCCCCC(=O)NC(CCCCN)C(=O)O	DEAFEFSHUVGNFC-JTQLQIEISA-N	No	-1.1	244.179	0
53477779	BOX B		HMDB0004145	C9H10N2O2	CC1=C(C(=O)NC1=CC(=O)N)C=C	JJDLLVZMTMEVBY-DAXSKMNVSA-N	No	-0.5	178.074	0
11524127	UNII-ZH8CPX4YNB			C22H20ClFN2O2	CC(=O)N1CC2(CC2)C3=C(C1C4=C(C=C(C=C4)Cl)OC)NC5=C3C(=CC=C5)F	ZBQMTQGDBFZUBG-NRFANRHFSA-N	No	4.1	398.12	0
45257190	PBD dimer			C42H39N5O7	COC1=CC=C(C=C1)C2=CN3C(C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=CC7CC(=CN7C6=O)C8=CC=C(C=C8)N)OC	OMRPLUKQNWNZAV-CONSDPRKSA-N	No	3.9	725.285	0
2834965	mhy1485			C17H21N7O4	C1COCCN1C2=NC(=NC(=N2)NC3=CC=C(C=C3)[N+](=O)[O-])N4CCOCC4	MSSXBKQZZINCRI-UHFFFAOYSA-N	No	1.8	387.166	0
46233311	GSK0660			C19H18N2O5S2	COC1=C(C=CC(=C1)NC2=CC=CC=C2)NS(=O)(=O)C3=C(SC=C3)C(=O)OC	NDFKBGWLUHKMFY-UHFFFAOYSA-N	No	3.8	418.066	0
9388	307-35-7	C18143		C8F18O2S	C(C(C(C(C(F)(F)S(=O)(=O)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	BHFJBHMTEDLICO-UHFFFAOYSA-N	No	6	501.933	0
23652731	ELIGLUSTAT	D09893		C23H36N2O4	CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O	FJZZPCZKBUKGGU-AUSIDOKSSA-N	No	3.7	404.268	0
11383310	Resolvin D2	C18179		C22H32O5	CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)O)O)O)O	IKFAUGXNBOBQDM-XFMPMKITSA-N	No	3.1	376.225	0
42607306	epi-Lipoxin A4			C20H32O5	CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O	IXAQOQZEOGMIQS-UZDWIPAXSA-N	No	3.1	352.225	0
439229	Stearoyl coenzyme A		HMDB0001114	C39H70N7O17P3S	CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	SIARJEKBADXQJG-KBEKLFCESA-N	No	2.8	1033.376	0
22940577	13282-13-8			C10H13N3O3	CC(=C)C(=O)NC(CC1=CN=CN1)C(=O)O	ADESRODTHOCWKB-QMMMGPOBSA-N	No	0.3	223.096	0
7502	4-VINYLPYRIDINE			C7H7N	C=CC1=CC=NC=C1	KFDVPJUYSDEJTH-UHFFFAOYSA-N	No	1.6	105.058	0
71311527	401916-61-8			C7H18O4S	COCCO.C(COCCS)O	PVYJAAVBEMPGMU-UHFFFAOYSA-N	Yes	NA	198.093	0
9800194	Tebipenem	C21522		C16H21N3O4S2	CC1C2C(C(=O)N2C(=C1SC3CN(C3)C4=NCCS4)C(=O)O)C(C)O	GXXLUDOKHXEFBQ-YJFSRANCSA-N	No	0.6	383.097	0
9892071	Tebipenem pivoxil	D09598		C22H31N3O6S2	CC1C2C(C(=O)N2C(=C1SC3CN(C3)C4=NCCS4)C(=O)OCOC(=O)C(C)(C)C)C(C)O	SNUDIPVBUUXCDG-QHSBEEBCSA-N	No	2.3	497.165	0
50780592	ZINC35482603			C17H15N3O2	CC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3N=C2OC	XZAVSDDMHBIDOK-UHFFFAOYSA-N	No	3	293.116	0
45469	Sodium nitroprussiate			C5FeN6Na4O+	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Na+].[Na+].[Na+].[Na+].[Fe+3]	BQMKAHQKDSZAIQ-UHFFFAOYSA-N	Yes	NA	307.907	1
12855889	Ginsenoside Rc			C53H90O22	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C	JDCPEKQWFDWQLI-LUQKBWBOSA-N	No	0.9	1078.592	0
441922	Ginsenoside Rf	C08945		C42H72O14	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C	UZIOUZHBUYLDHW-XUBRWZAZSA-N	No	2.7	800.492	0
21599925	Notoginsenoside R2			C41H70O13	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)O)C	FNIRVWPHRMMRQI-PGOMJGFXSA-N	No	2.7	770.482	0
161493	Purpurin 18			C33H32N4O5	CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=O)OC4=O)C)C	KUFHJWJISCAHNP-JXFKEZNVSA-N	No	3.7	564.237	0
14539911	NORISOBOLDINE			C18H19NO4	COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)O	HORZNQYQXBFWNZ-LBPRGKRZSA-N	No	2.3	313.131	0
21630	Octinoxate			C18H26O3	CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC	YBGZDTIWKVFICR-UHFFFAOYSA-N	No	5.3	290.188	0
21889167	carboxybetaine			C6H11NO4	C[N+](C)(C)C(C(=O)O)C(=O)[O-]	HOIRMAWZWKHFLN-UHFFFAOYSA-N	No	0.3	161.069	0
15691190	n-carboxymethyllysine			C8H16N2O4	C(CCN)CC(C(=O)O)NCC(=O)O	OQVOZFPJUCUPLW-LURJTMIESA-N	No	-5.4	204.111	0
10317566	183321-86-0			C21H21N3O4	COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCO	KOQIAZNBAWFSQM-UHFFFAOYSA-N	No	2.8	379.153	0
492405	Favipiravir	D09537		C5H4FN3O2	C1=C(N=C(C(=O)N1)C(=O)N)F	ZCGNOVWYSGBHAU-UHFFFAOYSA-N	No	-0.6	157.029	0
10090485	Galunisertib	D10437		C22H19N5O	CC1=CC=CC(=N1)C2=NN3CCCC3=C2C4=C5C=C(C=CC5=NC=C4)C(=O)N	IVRXNBXKWIJUQB-UHFFFAOYSA-N	No	2.4	369.159	0
9839519	capsiate	C20203	HMDB0034780	C18H26O4	CC(C)C=CCCCCC(=O)OCC1=CC(=C(C=C1)O)OC	ZICNYIDDNJYKCP-SOFGYWHQSA-N	No	4.2	306.183	0
6474310	Isochlorogenic acid A		"HMDB0029280;HMDB0030706"	C25H24O12	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O	KRZBCHWVBQOTNZ-RDJMKVHDSA-N	No	1.5	516.127	0
24729233	2,5-Dimethoxy-4-ethylphenethylamine			C12H19NO2	CCC1=CC(=C(C=C1OC)CCN)OC	VDRGNAMREYBIHA-UHFFFAOYSA-N	No	2.4	209.142	0
9839057	CHEMBL149024			C13H12BrNO2	CC(CC1=C2C=COC2=C(C3=C1OC=C3)Br)N	GIKPTWKWYXCBEC-UHFFFAOYSA-N	No	3.2	293.005	0
8205	DODECYL ACETATE		HMDB0038969	C14H28O2	CCCCCCCCCCCCOC(=O)C	VZWGRQBCURJOMT-UHFFFAOYSA-N	No	5.6	228.209	0
10070301	Glycogen Phosphorylase Inhibitor			C17H15ClF2N4O4	CNC(=O)NC1=CC(=C(C=C1)OC)NC(=O)NC(=O)C2=CC(=C(C=C2Cl)F)F	ROJNYKZWTOHRNU-UHFFFAOYSA-N	No	2.7	412.075	0
5375760	Cryptochrome			C40H56O3	CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C3C=C4C(CCCC4(O3)C)(C)C	KCYOZNARADAZIZ-CWBQGUJCSA-N	No	10.2	584.423	0
131709228	caspase-8 inhibitor			C32H44F4N4O13	CCC(C)C(C(=O)NC(CCC(=O)OC)C(=O)NC(C(C)O)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1.C(=O)(C(F)(F)F)O	FWAXXYRAFKYDGN-YXHOFCRMSA-N	Yes	NA	768.284	0
25101874	Gepotidacin	D10878		C24H28N6O3	C1CC2=CC(=NC=C2OC1)CNC3CCN(CC3)CC4CN5C(=O)C=CC6=C5N4C(=O)C=N6	PZFAZQUREQIODZ-LJQANCHMSA-N	No	0.1	448.222	0
54058133	triazaacenaphthylene			C9H5N3	C1=CC2=C3C(=C1)N=NC3=NC=C2	LXSOUPDSXOILIH-UHFFFAOYSA-N	No	2.3	155.048	0
13078	782-08-1			C13H9Cl3	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)Cl)Cl	LKBJQRZQDCMBBJ-UHFFFAOYSA-N	No	5.4	269.977	0
9893571	GW 4064	C15635		C28H22Cl3NO4	CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)C=CC4=CC(=CC=C4)C(=O)O)Cl	BYTNEISLBIENSA-MDZDMXLPSA-N	No	8.3	541.061	0
11730812	Phenol, 2,4-dibromo-5-(2,4-dibromophenoxy)-			C12H6Br4O2	C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C(=C2)O)Br)Br	CYEHJPJINBJWOJ-UHFFFAOYSA-N	No	5.9	501.706	0
90311989	Bictegravir	D10909		C21H18F3N3O5	C1CC2CC1N3C(O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F	SOLUWJRYJLAZCX-LYOVBCGYSA-N	No	2.7	449.12	0
10041802	CHEMBL148589			C16H23FN4O2	CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)CCCF	GGGMDKJPUXTDAW-UHFFFAOYSA-N	No	3.8	322.181	0
441960	Cimifugin	C09000		C16H18O6	CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	No	0.6	306.11	0
25119138	distearoylphosphoethanolamine			C38H76NO6P	CCCCCCCCCCCCCCCCCC(=O)OP(=O)(OCCN)OC(=O)CCCCCCCCCCCCCCCCC	GIOPVVHPRTWMHO-UHFFFAOYSA-N	No	15.5	673.541	0
74446	4-Isopropyl-2-methylphenol			C10H14O	CC1=C(C=CC(=C1)C(C)C)O	WYXXLXHHWYNKJF-UHFFFAOYSA-N	No	3.1	150.104	0
6328684	Butafosfan			C7H17NO2P+	CCCCNC(C)(C)[P+](=O)O	YHLWPOLSPCBOPC-UHFFFAOYSA-O	No	0.7	178.1	1
91810512	Peonidin-3-o-galactoside chloride			C22H23ClO11	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O.[Cl-]	VDTNZDSOEFSAIZ-HVOKISQTSA-N	Yes	NA	498.093	0
23681107	121268-17-5	D00939		C4H18NNaO10P2	C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.O.O.O.[Na+]	DCSBSVSZJRSITC-UHFFFAOYSA-M	Yes	NA	325.03	0
11854	PENTABROMOBENZENE			C6HBr5	C1=C(C(=C(C(=C1Br)Br)Br)Br)Br	LLVVSBBXENOOQY-UHFFFAOYSA-N	No	5.4	471.595	0
6906	Pentabromotoluene			C7H3Br5	CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br	OZHJEQVYCBTHJT-UHFFFAOYSA-N	No	5.7	485.611	0
150833	Allophanic acid	C01010		C2H4N2O3	C(=O)(N)NC(=O)O	AVWRKZWQTYIKIY-UHFFFAOYSA-N	No	-0.1	104.022	0
6915835	Inecalcitol			C26H40O3	CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	HHGRMHMXKPQNGF-WNSNRMDMSA-N	No	4.4	400.298	0
46878477	glutathione-sulfide			C10H16N3O6S2-	C(CC(=O)NC(CSS)C(=O)NCC(=O)[O-])C(C(=O)[O-])[NH3+]	QBOLVLBSUGJHGB-WDSKDSINSA-M	No	-2.8	338.048	-1
57394020	SR9009			C20H24ClN3O4S	CCOC(=O)N1CCC(C1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[N+](=O)[O-]	MMJJNHOIVCGAAP-UHFFFAOYSA-N	No	4.4	437.118	0
105117	dan-shen root extract			C36H28O6	CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C.CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C	WTPPRJKFRFIQKT-UHFFFAOYSA-N	Yes	NA	556.189	0
260178	22272-22-6			C13H12ClNO3	COCCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl	IAPJSKHYZZLKBU-UHFFFAOYSA-N	No	2.6	265.051	0
9867770	JTE 907			C24H26N2O6	CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC	GRAJFFFXJYFVOC-UHFFFAOYSA-N	No	4.4	438.179	0
11226684	epoxomicin			C28H50N4O7	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)C1(CO1)C)NC(=O)C(C(C)CC)N(C)C(=O)C	DOGIDQKFVLKMLQ-JTHVHQAWSA-N	No	2.3	554.368	0
44584555	Gypenoside XVII	C20736		C48H82O18	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C	ZRBFCAALKKNCJG-SJYBZOGZSA-N	No	1.9	946.55	0
78645	2-hydrazinylpyridine			C5H7N3	C1=CC=NC(=C1)NN	NWELCUKYUCBVKK-UHFFFAOYSA-N	No	0.3	109.064	0
443605	Valnemulin	"C12066;D08665"		C31H52N2O5S	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C	LLYYNOVSVPBRGV-NFQTWZMKSA-N	No	5.3	564.36	0
129641070	g-nitro-l-arginine methyl ester			C7H15N5O4	CC(CC(C(=O)O)N)(CN=C(N)N)[N+](=O)[O-]	JSZYQVSGYRBMRU-LRYVRFSDSA-N	No	-4.5	233.112	0
101886309	BAR502			C25H44O3	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCO)C)C)O	HYCMOIGNYNCMRH-APIYUPOTSA-N	No	5.5	392.329	0
37037	2,2',3,3',4,4',5-HEPTACHLOROBIPHENYL			C12H3Cl7	C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl	RMPWIIKNWPVWNG-UHFFFAOYSA-N	No	7.9	393.802	0
40476	2,2',3,4,4',5',6-HEPTACHLOROBIPHENYL			C12H3Cl7	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl	KQBFUDNJKCZEDQ-UHFFFAOYSA-N	No	7.4	393.802	0
680502	AMG 9810			C21H23NO3	CC(C)(C)C1=CC=C(C=C1)C=CC(=O)NC2=CC3=C(C=C2)OCCO3	GZTFUVZVLYUPRG-IZZDOVSWSA-N	No	4.6	337.168	0
737979	262429-49-2			C9H10ClNO2	C1=CC(=CC(=C1)Cl)C(CC(=O)O)N	LIDRHPCWOYOBIZ-MRVPVSSYSA-N	No	-1.3	199.04	0
121513982	acetyl glucosamine			C8H15NO6	CC(=O)C1(C(C(C(C(O1)CO)O)O)N)O	ZUQUTHURQVDNKF-KEWYIRBNSA-N	No	-2.8	221.09	0
54158	MEBROFENIN	D04869		C15H19BrN2O5	CC1=CC(=C(C(=C1NC(=O)CN(CC(=O)O)CC(=O)O)C)Br)C	MHPZZZZLAQGTHT-UHFFFAOYSA-N	No	-0.1	386.048	0
25212181	Bixalomer	D09586		C19H45ClN6O	C1C(O1)CCl.C(CCN(CCCN)CCCN)CN(CCCN)CCCN	UHTZABZWCSJMDY-UHFFFAOYSA-N	Yes	NA	408.334	0
91436	octadec-9-enoate			C18H33O2-	CCCCCCCCC=CCCCCCCCC(=O)[O-]	ZQPPMHVWECSIRJ-UHFFFAOYSA-M	No	7.9	281.248	-1
1694	17374-26-4			C6HBr4N3	C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br	OMZYUVOATZSGJY-UHFFFAOYSA-N	No	3.8	434.686	0
66699668	adenosine amine			C10H14N6O4	C1=NC2=C(C(=N1)N)N=CN2C3(C(C(C(O3)CO)O)O)N	FPHJJCBLRAPJQJ-CRKDRTNXSA-N	No	-2.9	282.108	0
8184	1-UNDECANOL		HMDB0013113	C11H24O	CCCCCCCCCCCO	KJIOQYGWTQBHNH-UHFFFAOYSA-N	No	4.6	172.183	0
3086109	3,5-Dibromo-2-(2,4-dibromophenoxy)phenol			C12H6Br4O2	C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2O)Br)Br	SNCQITRZEBFIRW-UHFFFAOYSA-N	No	5.9	501.706	0
132535036	levo-tetrahydropalmatine			C19H21NO2	COC1=C(C2=C(CC3C4=CC=CC=C4CCN3C2)C=C1)OC	PRDNGFIKZARQQH-KRWDZBQOSA-N	No	3.3	295.157	0
20556914	Mebeverine Acid			C16H25NO3	CCN(CCCC(=O)O)C(C)CC1=CC=C(C=C1)OC	UZUWRVLVHOYTNN-UHFFFAOYSA-N	No	0.6	279.183	0
9927489	diapocynin			C18H18O6	CC(=O)C1=CC(=C(C(=C1)C2=CC(=CC(=C2O)OC)C(=O)C)O)OC	HLNDPICGHQGWSU-UHFFFAOYSA-N	No	2.1	330.11	0
5458993	Combretastatin A-1			C18H20O6	COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O)O	YUSYSJSHVJULID-WAYWQWQTSA-N	No	3.4	332.126	0
6918546	UNII-JH6Z94GLUD			C18H22O12P2	COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OP(=O)(O)O)OP(=O)(O)O	GSOXMQLWUDQTNT-WAYWQWQTSA-N	No	0.8	492.059	0
57920094	Dorzagliatin			C22H27ClN4O5	CC(C)CC(C(=O)NC1=NN(C=C1)CC(CO)O)N2CC(=CC2=O)OC3=CC=CC=C3Cl	HMUMWSORCUWQJO-QAPCUYQASA-N	No	1.6	462.167	0
164522	Bepotastine	D09705		C21H25ClN2O3	C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O	YWGDOWXRIALTES-NRFANRHFSA-N	No	1	388.155	0
5287620	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-KQPMLPITSA-N	No	2	280.167	0
135409642	AZILSARTAN MEDOXOMIL	D08067		C30H24N4O8	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C	QJFSABGVXDWMIW-UHFFFAOYSA-N	No	4.9	568.159	0
5311364	17-Deoxycortisone			C21H28O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C	FUFLCEKSBBHCMO-KJQYFISQSA-N	No	1.8	344.199	0
9941379	Bremelanotide	D06569		C50H68N14O10	CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C	FFHBJDQSGDNCIV-MFVUMRCOSA-N	No	0.7	1024.524	0
18728	1,2-DIBROMO-4-(1,2-DIBROMOETHYL)CYCLOHEXANE			C8H12Br4	C1CC(C(CC1C(CBr)Br)Br)Br	PQRRSJBLKOPVJV-UHFFFAOYSA-N	No	4.6	427.763	0
69041	9-Phenylacridine			C19H13N	C1=CC=C(C=C1)C2=C3C=CC=CC3=NC4=CC=CC=C42	MTRFEWTWIPAXLG-UHFFFAOYSA-N	No	5.2	255.105	0
58266779	GDC-0425			C18H19N5O	CCN1CCC(CC1)OC2=C3C4=C(NC3=CN=C2C#N)N=CC=C4	XEZLBMHDUXSICI-UHFFFAOYSA-N	No	2.6	321.159	0
15108350	26-Hydroxycholest-4-en-3-one			C27H44O2	CC(CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)CO	CXUORUGFOXGJNY-XVENTEFESA-N	No	7.1	400.334	0
56841539	Aristolochic acids			C50H31N3O20	COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O.COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O.C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-]	FGGYSLIDOXIJNP-UHFFFAOYSA-N	Yes	NA	993.15	0
67221	148-25-4	C11323		C10H8O8S2	C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)O)O)S(=O)(=O)O	HLVXFWDLRHCZEI-UHFFFAOYSA-N	No	0.5	319.966	0
9838712	reparixin	D08984		C14H21NO3S	CC(C)CC1=CC=C(C=C1)C(C)C(=O)NS(=O)(=O)C	KQDRVXQXKZXMHP-LLVKDONJSA-N	No	2.9	283.124	0
11871	2,4-DICHLORO-6-NITROPHENOL			C6H3Cl2NO3	C1=C(C=C(C(=C1Cl)O)[N+](=O)[O-])Cl	LYPMXMBQPXPNIQ-UHFFFAOYSA-N	No	3.5	206.949	0
966800	1-BENZOYLPYRROLIDINE			C11H13NO	C1CCN(C1)C(=O)C2=CC=CC=C2	VIQDUCBDZPYNNX-UHFFFAOYSA-N	No	1.9	175.1	0
61565	ERIONITE			AlCaH60KNaO36Si2+3	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O-2].[O-][Si](=O)O[Si](=O)[O-].[Na+].[Al+3].[K+].[Ca+2]	AQTSNQQRPNNYRB-UHFFFAOYSA-N	Yes	NA	821.138	3
10274777	Aleglitazar	D08845		C24H23NO5S	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=C4C=CSC4=C(C=C3)CC(C(=O)O)OC	DAYKLWSKQJBGCS-NRFANRHFSA-N	No	5.1	437.13	0
71183216	Eleclazine	D11155		C21H16F3N3O3	C1COC2=C(C=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)C(=O)N1CC4=NC=CC=N4	YNUAEEJQYHYLMS-UHFFFAOYSA-N	No	3.7	415.114	0
58118983	GS967			C14H7F6N3O	C1=CC(=CC=C1C2=CN3C(=NN=C3C(F)(F)F)C=C2)OC(F)(F)F	FEVBKJITJDHASC-UHFFFAOYSA-N	No	4.9	347.049	0
92776	Zingiberene	C09750		C15H24	CC1=CCC(C=C1)C(C)CCC=C(C)C	KKOXKGNSUHTUBV-LSDHHAIUSA-N	No	5.2	204.188	0
6432046	Cobalt tetraoxide			Co3O4	[O-2].[O-2].[O-2].[O-2].[Co+2].[Co+3].[Co+3]	UBEWDCMIDFGDOO-UHFFFAOYSA-N	Yes	NA	240.779	0
14877100	12035-62-0			NiZn	[Ni].[Zn]	QELJHCBNGDEXLD-UHFFFAOYSA-N	Yes	NA	121.864	0
71310704	12645-50-0			Fe2H8NiO4Zn	O.O.O.O.[Fe].[Fe].[Ni].[Zn]	ZRSQUVGYYDWRSE-UHFFFAOYSA-N	Yes	NA	305.777	0
11831558	Zinc iron oxide			Fe2H2O4Zn	O[Fe]=O.O[Fe]=O.[Zn]	NNGHIEIYUJKFQS-UHFFFAOYSA-L	Yes	NA	241.794	0
56678697	CHEMBL1813731			C33H47F3N2O4S	CC1CN(C(CN1S(=O)(=O)C2=CC=CC=C2C(F)(F)F)C)CC3(CCC4(C(C3)CCC5C4CCC6(C5CCC6=O)C)C)O	IYHGEKFCMCXIEF-AIQQMPNKSA-N	No	6.1	624.321	0
72163175	Ilexsaponin A			C36H56O11	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O	AWFZJSUJFSUBQU-MOJLLMCOSA-N	No	3.4	664.382	0
15658905	Hericenone C		HMDB0039138	C35H54O6	CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CC(=O)C=C(C)C)OC	OGYBKWUOLWCQDS-VFCFBJKWSA-N	No	11.2	570.392	0
15658906	Hericenone D		HMDB0039139	C37H58O6	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CC(=O)C=C(C)C)OC	ZTJZNRQMSBGEOJ-JBASAIQMSA-N	No	12.3	598.423	0
11757751	Hericenone F		HMDB0039593	C35H54O6	CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC	ACYSSVIUKOTZQD-UHFFFAOYSA-N	No	10.1	570.392	0
10348545	Hericenone G		HMDB0039594	C37H58O6	CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C2CCC(OC2=C1C=O)(C)CC(=O)C=C(C)C)OC	GGXBOOLRGQUWIV-UHFFFAOYSA-N	No	11.2	598.423	0
6443013	(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid	C14762	"HMDB0004667;HMDB0061708"	C18H32O3	CCCCCC(C=CC=CCCCCCCCC(=O)O)O	HNICUWMFWZBIFP-IRQZEAMPSA-N	No	5.3	296.235	0
5737	z-vad-FMK			C22H30FN3O7	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1	MIFGOLAMNLSLGH-UHFFFAOYSA-N	No	1.9	467.207	0
39793	Tx 60			C11H26NO2PS	CCOP(=O)(C)SCCN(C(C)C)C(C)C	JJIUCEJQJXNMHV-UHFFFAOYSA-N	No	2.1	267.142	0
643987	6'-Sialyllactose		HMDB0006569	C23H39NO19	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O	VMWYCXKMRSTDSP-GIGDJUIZSA-N	No	-8	633.212	0
44611588	Neu5NAcalpha2->6lactose			C23H39NO19	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)O)O	TYALNJQZQRNQNQ-JLYOMPFMSA-N	No	-7.8	633.212	0
59868	Dexpramipexole	D09886		C10H17N3S	CCCNC1CCC2=C(C1)SC(=N2)N	FASDKYOPVNHBLU-SSDOTTSWSA-N	No	1.9	211.114	0
73191	Nodakenin	C09279		C20H24O9	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O	HXCGUCZXPFBNRD-DNLMCPORSA-N	No	0.3	408.142	0
6444403	MKT-077			C21H22ClN3OS2	CCN1C(=CC2=CC=CC=[N+]2CC)SC(=C3N(C4=CC=CC=C4S3)C)C1=O.[Cl-]	VSKYOTRJSLYFHX-UXJRWBAGSA-M	Yes	NA	431.089	0
49769423	Epinecidin-1			C114H176N30O21S	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)CC)NC(=O)C(CC6=CC=CC=C6)NC(=O)CN	IJMVGIBIGDBVLY-FIFJRYGNSA-N	No	5.1	2334.338	0
135418932	4-hydroxy-6-methyl-3-(1H-pyrazol-3-yl)-2H-pyran-2-one			C9H8N2O3	CC1=CC(=C(C(=O)O1)C2=CC=NN2)O	PTFCNBWCZAMULF-UHFFFAOYSA-N	No	0.5	192.053	0
135398495	AT9283			C19H23N7O2	C1CC1NC(=O)NC2=C(NN=C2)C3=NC4=C(N3)C=C(C=C4)CN5CCOCC5	LOLPPWBBNUVNQZ-UHFFFAOYSA-N	No	0.5	381.191	0
8888	NEROLIDOL		HMDB0035662	C15H26O	CC(=CCCC(=CCCC(C)(C=C)O)C)C	FQTLCLSUCSAZDY-UHFFFAOYSA-N	No	4.6	222.198	0
441852	Convallatoxin	C08858		C29H42O10	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O	HULMNSIAKWANQO-JQKSAQOKSA-N	No	-0.7	550.278	0
104997	Pimonidazole hydrochloride			C11H19ClN4O3	C1CCN(CC1)CC(CN2C=CN=C2[N+](=O)[O-])O.Cl	SKUVJFHTKRTQQZ-UHFFFAOYSA-N	Yes	NA	290.115	0
5281242	Lactucaxanthin	C08599	HMDB0112256	C40H56O2	CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C)(C)C)O	BIPAHAFBQLWRMC-SUOWZELTSA-N	No	11.1	568.428	0
529865	Z-ligustilide			C12H14O2	CCCC=C1C2=C(C=CCC2)C(=O)O1	IQVQXVFMNOFTMU-UHFFFAOYSA-N	No	2.7	190.099	0
6445562	Pelitinib	D05399		C24H23ClFN5O2	CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=CCN(C)C	WVUNYSQLFKLYNI-AATRIKPKSA-N	No	4.5	467.152	0
16197471	Tracheal antimicrobial peptide			C169H296N58O45S7	CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CCCCN)CC(=O)N)CCCNC(=N)N)C(C)C)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C4CCCN4C(=O)C(CC(=O)N)N)C(=O)NC(CSSCC(C(=O)N5CCCC5C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)C(C)O)C(C)CC)CCC(=O)N)CCCCN)CCSC)CO)NC(=O)C(NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC2=O)C(C)C)C(C)CC)CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)CCCCN)C(C)C)C)CCCNC(=N)N)C(C)C	QHTGVJBNKLTDJN-ONHACJEVSA-N	No	-14.2	4083.074	0
442584	Carlinoside	C10026		C26H28O15	C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	XBGYTZHKGMCEGE-VYUBKLCTSA-N	No	-2.5	580.143	0
62552	Octadecyl acrylate			C21H40O2	CCCCCCCCCCCCCCCCCCOC(=O)C=C	FSAJWMJJORKPKS-UHFFFAOYSA-N	No	9.4	324.303	0
67251999	SCHEMBL2024760			C12H9N9	C1=C(C=C(C=C1C2=NNN=C2)C3=NNN=C3)C4=NNN=C4	FOPSWFILTUZURS-UHFFFAOYSA-N	No	-0.1	279.098	0
67632359	Ketoprofen arginate			C22H28N4O5	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O.C(CC(C(=O)O)N)CN=C(N)N	BIIRZGCJVPVBQJ-VWMHFEHESA-N	Yes	NA	428.206	0
5281441	Enhydrin	C09405		C23H28O10	CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C	VCBNPTWPJQLHQN-FQAPAZNFSA-N	No	1.4	464.168	0
5359029	ENHYDRIN A			C23H28O10	CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C	VCBNPTWPJQLHQN-FNNTXMBASA-N	No	1.4	464.168	0
7021878	Z-Ala-ONp			C17H16N2O6	CC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2	SXWWICLSRXPNNW-LBPRGKRZSA-N	No	3.1	344.101	0
442138	Absinthin	C09286		C30H40O6	CC1C2CCC(C3C4C5C=C(C6(C4C(=C3C2OC1=O)C)C5C(CCC7C6OC(=O)C7C)(C)O)C)(C)O	PZHWYURJZAPXAN-ILOFNVQHSA-N	No	2.2	496.282	0
456389	DICLAZURIL	D03794		C17H9Cl3N4O2	C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl	ZSZFUDFOPOMEET-UHFFFAOYSA-N	No	4.1	405.979	0
71363036	UNII-Z44T8M8ULH			C12H2Br8O	C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br	IEWFKOVTVJNWFF-UHFFFAOYSA-N	No	9	801.349	0
166703	Barium strontium titanate			BaO4SrTi	[O-2].[O-2].[O-2].[O-2].[Ti+4].[Sr+2].[Ba+2]	CZXRMHUWVGPWRM-UHFFFAOYSA-N	Yes	NA	337.738	0
82899	Strontium titanate			O3SrTi	[O-][Ti](=O)[O-].[Sr+2]	VEALVRVVWBQVSL-UHFFFAOYSA-N	Yes	NA	183.838	0
45382232	Gnetol			C14H12O4	C1=CC(=C(C(=C1)O)C=CC2=CC(=CC(=C2)O)O)O	DQULNTWGBBNZSC-SNAWJCMRSA-N	No	2.8	244.074	0
66577008	mGlu2 agonist			C13H22N6O6S	CC(C(=O)NC1(CC(C2C1C2C(=O)O)SC3=NC=NN3)C(=O)O)N.N.O	FICWTZOQUXUYOK-AHKKVLALSA-N	Yes	NA	390.132	0
44139752	LCI699	D11061		C13H10FN3	C1CC2=CN=CN2C1C3=C(C=C(C=C3)C#N)F	USUZGMWDZDXMDG-CYBMUJFWSA-N	No	1.9	227.086	0
6441383	Calcifediol monohydrate	D00122		C27H46O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C.O	WRLFSJXJGJBFJQ-WPUCQFJDSA-N	Yes	NA	418.345	0
10472693	ETC-1002	D10691		C19H36O5	CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O	HYHMLYSLQUKXKP-UHFFFAOYSA-N	No	4.8	344.256	0
9131	Indeno[1,2,3-cd]pyrene	C19251		C22H12	C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3	SXQBHARYMNFBPS-UHFFFAOYSA-N	No	7	276.094	0
101030	Pyrrole-3-carboxylic acid			C5H5NO2	C1=CNC=C1C(=O)O	DOYOPBSXEIZLRE-UHFFFAOYSA-N	No	0.2	111.032	0
94029	5-Methylcytosine hydrochloride			C5H8ClN3O	CC1=C(NC(=O)N=C1)N.Cl	ANWMULVRPAUPJT-UHFFFAOYSA-N	Yes	NA	161.036	0
91810511	Loxapine N-oxide			C18H18ClN3O2	C[N+]1(CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl)[O-]	QUSWANHLDLADDR-UHFFFAOYSA-N	No	2.5	343.109	0
49836058	Evacetrapib	D10121		C31H36F6N6O2	CC1=CC(=C2C(=C1)C(CCCN2CC3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NN(N=N5)C)C	IHIUGIVXARLYHP-UXNJHFGPSA-N	No	7.7	638.28	0
216305	Alagebrium			C13H14NOS+	CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)C	LYLFQLCLUXOFOL-UHFFFAOYSA-N	No	3.4	232.08	1
135616809	Drospirenone mixture with ethinylestradiol and levomefolate calcium			C64H77CaN7O11	CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O.CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]	WILJGCROUAPWLS-KBGXLKHCSA-L	Yes	NA	1159.531	0
77913	4-Phenyl-1,2,4-triazoline-3,5-dione			C8H5N3O2	C1=CC=C(C=C1)N2C(=O)N=NC2=O	ISULLEUFOQSBGY-UHFFFAOYSA-N	No	1.8	175.038	0
149263	2-nitrosopyridine			C5H4N2O	C1=CC=NC(=C1)N=O	UJMHYOGYJDQSOH-UHFFFAOYSA-N	No	0.6	108.032	0
160876	Epiberberine			C20H18NO4+	COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC	FPJQGFLUORYYPE-UHFFFAOYSA-N	No	3.6	336.124	1
5245667	8-Oxycoptisine			C19H13NO5	C1CN2C(=CC3=C(C2=O)C4=C(C=C3)OCO4)C5=CC6=C(C=C51)OCO6	UCAFJBSQKXVPDX-UHFFFAOYSA-N	No	2.8	335.079	0
89047	Noroxyhydrastinine			C10H9NO3	C1CNC(=O)C2=CC3=C(C=C21)OCO3	VSOJKDUWYQCWFM-UHFFFAOYSA-N	No	1	191.058	0
610097	493-49-2			C11H13NO3	COC1=C(C=C2C(=C1)CCNC2=O)OC	MQKFSXLBPPCAGR-UHFFFAOYSA-N	No	1.2	207.09	0
65465	Benzydamine N-oxide			C19H23N3O2	C[N+](C)(CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3)[O-]	VHKKEFPZHPEYJK-UHFFFAOYSA-N	No	3.3	325.179	0
10292573	N-Desethyl Sunitinib			C20H23FN4O2	CCNCCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C	LIZNIAKSBJKPQC-GDNBJRDFSA-N	No	1.8	370.181	0
132498215	GHB-Gluc			C10H16O9	C(CC(=O)O)COC1C(C(C(C(O1)C(=O)O)O)O)O	XHBNGIHZUGLAMW-XWIWCORWSA-N	No	-2	280.079	0
136297	4-Androstenediol	C14210	HMDB0005849	C19H30O2	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)O	BTTWKVFKBPAFDK-LOVVWNRFSA-N	No	3.4	290.225	0
87120982	4-androstenediol disulfate			C19H30O8S2	CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=CC(CCC34C)OS(=O)(=O)O	UWPTUYJASNIIJM-LOVVWNRFSA-N	No	2.6	450.138	0
6321413	CEFPODOXIME			C15H17N5O6S2	COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	WYUSVOMTXWRGEK-LMCFTXQDSA-N	No	-1.4	427.062	0
177990	Antalarmin			C24H34N4	CCCCN(CC)C1=NC(=NC2=C1C(=C(N2C3=C(C=C(C=C3C)C)C)C)C)C	IXPROWGEHNVJOY-UHFFFAOYSA-N	No	6.6	378.278	0
73062	Kaurenoic acid	C11874		C20H30O2	CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O	NIKHGUQULKYIGE-OTCXFQBHSA-N	No	5.4	302.225	0
54764565	URMC-099			C27H27N5	CN1CCN(CC1)CC2=CC=C(C=C2)C3=CN=C4C(=C3)C(=CN4)C5=CC6=C(C=C5)NC=C6	QKKIWEILHCXECO-UHFFFAOYSA-N	No	4.3	421.227	0
25141190	CCR4 Antagonist			C27H41N5O2	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCCC4)NC5CCCCCC5)OC	WYVBISCFCHREDA-UHFFFAOYSA-N	No	6	467.326	0
10070028	3'-geranylchalconaringenin		HMDB0031236	C25H28O5	CC(=CCCC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)O)C)C	GVXVZXDPRNGAOE-ZCFXJLACSA-N	No	6.6	408.194	0
69051364	prenylnaringenin			C20H20O5	CC(=CCC1(CC(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O)C	OIJVILBPXLVGDX-UHFFFAOYSA-N	No	4.2	340.131	0
151910	Zinc glycinate			C4H8N2O4Zn	C(C(=O)[O-])N.C(C(=O)[O-])N.[Zn+2]	UOXSXMSTSYWNMH-UHFFFAOYSA-L	Yes	NA	211.978	0
181658	STRONTIUM CITRATE			C6H5O7Sr-	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Sr+2]	AOOMUVYEFFNMQG-UHFFFAOYSA-K	Yes	NA	276.909	-1
171269	53498-62-7			C11H14O3	CC1=CC=CC=C1OC(C)(C)C(=O)O	FTYMJPNQPCWPAL-UHFFFAOYSA-N	No	2.4	194.094	0
11093672	Ac-His-DPhe-Arg-Trp-NH2			C34H43N11O5	CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N	DFCJPPDAOZROBS-FKWFRFQNSA-N	No	-0.3	685.345	0
24970878	Cl-amidine			C14H19ClN4O2	C1=CC=C(C=C1)C(=O)NC(CCCN=C(CCl)N)C(=O)N	BPWATVWOHQZVRP-NSHDSACASA-N	No	0.5	310.12	0
6918845	PMX 205			C45H62N10O6	C1CCC(CC1)CC2C(=O)NC(C(=O)NC(C(=O)NCCCC(C(=O)N3CCCC3C(=O)N2)NC(=O)CCC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65	VATFHFJULBPYLM-ILOBPARPSA-N	No	3.8	838.485	0
2826191	Kartogenin			C20H15NO3	C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O	SLUINPGXGFUMLL-UHFFFAOYSA-N	No	4.2	317.105	0
1243769	5-(3-Methoxybenzylidene)thiazolidine-2,4-dione			C11H9NO3S	COC1=CC=CC(=C1)C=C2C(=O)NC(=O)S2	IPQWMGNQGDHUJR-TWGQIWQCSA-N	No	2.2	235.03	0
24150947	(3R)-3-Hydroxy-N-[(3S)-2-oxooxolan-3-yl]butanamide			C8H13NO4	CC(CC(=O)NC1CCOC1=O)O	FIXDIFPJOFIIEC-RITPCOANSA-N	No	-0.1	187.084	0
449054	RepSox			C17H13N5	CC1=CC=CC(=N1)C2=C(C=NN2)C3=NC4=C(C=C3)N=CC=C4	LBPKYPYHDKKRFS-UHFFFAOYSA-N	No	2.2	287.117	0
137232927	S-adenosylmethionine folate			C34H41N13O11S	CS(CCC(C(=O)O)N)(CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)OC(=O)CCC(C(=O)O)NC(=O)C4=CC=C(C=C4)NCC5=CN=C6C(=N5)C(=O)NC(=N6)N	NREJLLBTZIGCCK-JABIKTHASA-N	No	-5.1	839.277	0
3352	fipronil	"C11099;D01042"		C12H4Cl2F6N4OS	C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F	ZOCSXAVNDGMNBV-UHFFFAOYSA-N	No	4.5	435.939	0
332	2-Methoxy-4-vinylphenol	C17883	HMDB0013744	C9H10O2	COC1=C(C=CC(=C1)C=C)O	YOMSJEATGXXYPX-UHFFFAOYSA-N	No	2.4	150.068	0
10430190	Thalicpureine		HMDB0033032	C22H27NO5	CNCCC1=C(C(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC)OC	VMIFHEUVQQHIOK-UHFFFAOYSA-N	No	4.1	385.189	0
129678935	monoacetyldiglyceride			C11H16O10	CC(=O)OC(C(CO)O)C1(C(=O)OC(C(=O)O1)CO)CO	ZQSYXRZYUJPWKK-UHFFFAOYSA-N	No	-1.9	308.074	0
96088	9h-fluoren-3-ol		HMDB0059802	C13H10O	C1C2=C(C=C(C=C2)O)C3=CC=CC=C31	PVUBSZGNXLNTLX-UHFFFAOYSA-N	No	3.5	182.073	0
75547	2-Hydroxyfluorene	C14460	HMDB0013163	C13H10O	C1C2=CC=CC=C2C3=C1C=C(C=C3)O	ZDOIAPGLORMKTR-UHFFFAOYSA-N	No	3.5	182.073	0
16682960	Bismuth sulfide (Bi2S3)			Bi2S3	S=[Bi]S[Bi]=S	ZABYETDLLXARHZ-UHFFFAOYSA-N	No	NA	513.877	0
117072582	beta-Hydroxythiofentanyl			C20H26N2O2S	CCC(=O)N(C1CCN(CC1)CC(C2=CC=CS2)O)C3=CC=CC=C3	GLAAETOTOUGGSB-UHFFFAOYSA-N	No	2.9	358.171	0
13148	Copper oxalate			C2CuO4	C(=O)(C(=O)[O-])[O-].[Cu+2]	QYCVHILLJSYYBD-UHFFFAOYSA-L	Yes	NA	150.909	0
6483648	Panduratin A			C26H30O4	CC1=CCC(C(C1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)OC)O)C3=CC=CC=C3	LYDZCXVWCFJAKQ-ZFGGDYGUSA-N	No	6	406.214	0
5864460	NSC635189			C24H30O3	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=CC(=O)C2=CC=C(C=C2)OC	GVSPXQVUXHMUMA-MDWZMJQESA-N	No	6.6	366.219	0
5078	rizatriptan	D08485	HMDB0015088	C15H19N5	CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3	ULFRLSNUDGIQQP-UHFFFAOYSA-N	No	1.7	269.164	0
20220212	sulfonylthiourea			CH2N2O2S2	C(=S)(N)N=S(=O)=O	KWGFMMAPDMTJHX-UHFFFAOYSA-N	No	0.7	137.956	0
448281	MLN-4760			C19H23Cl2N3O4	CC(C)CC(C(=O)O)NC(CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O	NTCCRGGIJNDEAB-IRXDYDNUSA-N	No	1.4	427.107	0
7057928	cationic chitosan			C6H14NO5+	C(C1C(C(C(C(O1)O)[NH3+])O)O)O	MSWZFWKMSRAUBD-QZABAPFNSA-O	No	-2.8	180.087	1
135565807	UNII-XV17W49C9U			C19H32N4O4	CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].C(CC(C(=O)O)N)C[NH+]=C(N)N	GCCOJNYCFNSJII-VWMHFEHESA-N	Yes	NA	380.242	0
23669238	2795-39-3			C8F17KO3S	C(C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F.[K+]	WFRUBUQWJYMMRQ-UHFFFAOYSA-M	Yes	NA	537.893	0
122180	sulforhodamine 101			C31H30N2O7S2	C1CC2=C3C(=C4C(=C2)C(=C5C=C6CCC[N+]7=C6C(=C5O4)CCC7)C8=C(C=C(C=C8)S(=O)(=O)O)S(=O)(=O)[O-])CCCN3C1	COIVODZMVVUETJ-UHFFFAOYSA-N	No	2.2	606.149	0
1752	4-nonylphenol	C14550	HMDB0038982	C15H24O	CCCCCCCCCC1=CC=C(C=C1)O	IGFHQQFPSIBGKE-UHFFFAOYSA-N	No	5.9	220.183	0
137321953	Glycomacropeptides			C288H476N72O108S	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C4CCCN4C(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C5CCCN5C(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C6CCCN6C(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C8CCCN8C(=O)C(C(C)CC)NC(=O)C(C)NC(=O)C(CCSC)N	ONBRGSXMBLYLNO-JZZSLKSSSA-N	No	-35.2	6706.379	0
6323266	Tipiracil			C9H11ClN4O2	C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl	QQHMKNYGKVVGCZ-UHFFFAOYSA-N	No	-0.7	242.057	0
9903778	Tipiracil hydrochloride	D10467		C9H12Cl2N4O2	C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.Cl	KGHYQYACJRXCAT-UHFFFAOYSA-N	Yes	NA	278.034	0
129723432	tyrosine lactate			C12H15NO5	CC(C(=O)OC1=CC=C(C=C1)CC(C(=O)O)N)O	PQVFOYZHWOBRGY-MHPPCMCBSA-N	No	-1.6	253.095	0
6619	Tetrachlorobisphenol A	C14528		C15H12Cl4O2	CC(C)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl	KYPYTERUKNKOLP-UHFFFAOYSA-N	No	6.5	365.956	0
16318	DECACHLOROBIPHENYL	C14368		C12Cl10	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	ONXPZLFXDMAPRO-UHFFFAOYSA-N	No	8.3	497.683	0
30140	1,1-DICHLOROOCTANE			C8H16Cl2	CCCCCCCC(Cl)Cl	OQYNFBPKTVQOKO-UHFFFAOYSA-N	No	5	182.063	0
56599290	Nithiodote			H10NNa3O10S2	N(=O)[O-].O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+].[Na+]	VWCRKGSPOCIVTH-UHFFFAOYSA-K	Yes	NA	316.944	0
11713159	PF-562271			C21H20F3N7O3S	CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C	MZDKLVOWGIOKTN-UHFFFAOYSA-N	No	2	507.13	0
5377847	Isorhoifolin		HMDB0037349	C27H30O14	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O	FKIYLTVJPDLUDL-UHFFFAOYSA-N	No	-0.8	578.164	0
24857286	TAK-875	D10336		C29H32O7S	CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C)OCCCS(=O)(=O)C	BZCALJIHZVNMGJ-HSZRJFAPSA-N	No	4.7	524.187	0
9940999	roflumilast N-oxide		HMDB0060590	C17H14Cl2F2N2O4	C1CC1COC2=C(C=CC(=C2)C(=O)N=C3C(=CN(C=C3Cl)O)Cl)OC(F)F	KHXXMSARUQULRI-UHFFFAOYSA-N	No	4.8	418.03	0
17155	3-Phenyl-1H-pyrazole			C9H8N2	C1=CC=C(C=C1)C2=CC=NN2	OEDUIFSDODUDRK-UHFFFAOYSA-N	No	1.9	144.069	0
135398662	dihydropteroate	C00921	HMDB0001412	C14H14N6O3	C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)O	WBFYVDCHGVNRBH-UHFFFAOYSA-N	No	-0.1	314.113	0
135970739	CEdGA,B			C13H17N5O6	CC(C(=O)O)NC1=NC2=C(C(=O)N1)N=CN2C3CC(C(O3)CO)O	MXNKUBJIXVVNPY-UNYLCCJPSA-N	No	-0.5	339.118	0
5281542	Harpagoside	C09783		C24H30O11	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4	KVRQGMOSZKPBNS-FMHLWDFHSA-N	No	-0.6	494.179	0
10176265	N-Acetylcysteine amide			C5H10N2O2S	CC(=O)NC(CS)C(=O)N	UJCHIZDEQZMODR-BYPYZUCNSA-N	No	-0.3	162.046	0
11432	584-13-4			C2H4N4	C1=NN=CN1N	FMCUPJKTGNBGEC-UHFFFAOYSA-N	No	-0.8	84.044	0
9931182	Pravastatin lactone			C23H34O6	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)O	OQARDMYXSOFTLN-PZAWKZKUSA-N	No	2.4	406.236	0
10909908	L-Methionine (S)-S-oxide	C15999		C5H11NO3S	CS(=O)CCC(C(=O)O)N	QEFRNWWLZKMPFJ-MFXDVPHUSA-N	No	-4.1	165.046	0
21672638	Ilexgenin A			C30H46O6	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)O	UIEGOKVPCRANSU-XUFMHOFVSA-N	No	5.2	502.329	0
51634	Miglustat	D05032	HMDB0014563	C10H21NO4	CCCCN1CC(C(C(C1CO)O)O)O	UQRORFVVSGFNRO-UTINFBMNSA-N	No	-0.6	219.147	0
10395438	2-furoyl-LIGRLO-amide			C36H63N11O8	CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1	OSKIRYSKGDEIOG-WTWMNNMUSA-N	No	0.4	777.486	0
135445696	8-Pcpt-cgmp			C16H14ClN5NaO7PS	C1C2C(C(C(O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)[O-].[Na+]	REEQGIQRCDWDRA-ZBMQJGODSA-M	Yes	NA	508.994	0
228491	Epipregnanolone	C11825	HMDB0001471	C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-GRWISUQFSA-N	No	4.9	318.256	0
4552	NS-1619	C13833		C15H8F6N2O2	C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)C(F)(F)F)O	YLFMCMWKHSDUCT-UHFFFAOYSA-N	No	3.7	362.049	0
6327230	Silylene			H2Si	[SiH2]	XMIJDTGORVPYLW-UHFFFAOYSA-N	No	NA	29.993	0
135421845	Azure C			C13H12ClN3S	CN=C1C=CC2=[NH+]C3=C(C=C(C=C3)N)SC2=C1.[Cl-]	DDGMDTGNGDOUPX-UHFFFAOYSA-N	Yes	NA	277.044	0
84298	Asperuloside	C09769		C18H22O11	CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O	IBIPGYWNOBGEMH-DILZHRMZSA-N	No	-2.4	414.116	0
65085	2-Hydroxyadenosine	C08432		C10H13N5O5	C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N	MIKUYHXYGGJMLM-UUOKFMHZSA-N	No	-3	283.092	0
2777185	1-methoxy-2-(trifluoromethoxy)benzene			C8H7F3O2	COC1=CC=CC=C1OC(F)(F)F	TUXDRFWDZPJPPD-UHFFFAOYSA-N	No	2.8	192.04	0
6436348	Germacrone	C16966		C15H22O	CC1=CCC(=C(C)C)C(=O)CC(=CCC1)C	CAULGCQHVOVVRN-SWZPTJTJSA-N	No	3.5	218.167	0
4060965	fluo-4 am			C51H50F2N2O23	CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)OCOC(=O)C)F)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	QOMNQGZXFYNBNG-UHFFFAOYSA-N	No	5.5	1096.277	0
165339	S-Hydroxycysteine			C3H7NO3S	C(C(C(=O)O)N)SO	FXIRVRPOOYSARH-REOHCLBHSA-N	No	-3.6	137.015	0
63382	Methylmethaqualone			C17H16N2O	CC1=CC(=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)C)C	MPMDMUROZIYIIM-UHFFFAOYSA-N	No	2.9	264.126	0
5289310	185517-74-2			C12H13N	C#CCNC1CCC2=CC=CC=C12	RUOKEQAAGRXIBM-LBPRGKRZSA-N	No	1.8	171.105	0
3052776	rasagiline	D08469	HMDB0015454	C12H13N	C#CCNC1CCC2=CC=CC=C12	RUOKEQAAGRXIBM-GFCCVEGCSA-N	No	1.8	171.105	0
134326	1-(tert-Butylamino)-3-(6-chlorophenoxy)-2-propanol			C13H20ClNO2	CC(C)(C)NCC(COC1=CC=CC=C1Cl)O	JRUUGPTUDLVBJC-UHFFFAOYSA-N	No	2.8	257.118	0
107646	Thiamethoxam			C8H10ClN5O3S	CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl	NWWZPOKUUAIXIW-UHFFFAOYSA-N	No	1.5	291.019	0
9907093	TGX-221			C21H24N4O2	CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3)N4CCOCC4	CPRAGQJXBLMUEL-UHFFFAOYSA-N	No	1.9	364.19	0
134849	21-amino-17-hydroxyprogesterone hydrochloride			C21H32ClNO3	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CN)O)C.Cl	VVHIFFRVNVWIOK-CBJHTUOLSA-N	Yes	NA	381.207	0
21453	DIAVERIDINE	D03771		C13H16N4O2	COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC	LDBTVAXGKYIFHO-UHFFFAOYSA-N	No	1	260.127	0
11615220	Indazole carboxamide			C8H7N3O	C1=CC=C2C(=C1)C=NN2C(=O)N	DDMSOGRHSPMSLW-UHFFFAOYSA-N	No	0.9	161.059	0
71301472	AB-PINACA			C18H26N4O2	CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C(C)C)C(=O)N	GIMHPAQOAAZSHS-HNNXBMFYSA-N	No	3.2	330.206	0
3001664	Schisandrin			C24H32O7	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC	YEFOAORQXAOVJQ-RZFZLAGVSA-N	No	4	432.215	0
6480466	Delamanid	D09785		C25H25F3N4O6	CC1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)OC(F)(F)F	XDAOLTSRNUSPPH-XMMPIXPASA-N	No	5.6	534.173	0
6439268	Lactosyl lysosphingolipid			C30H57NO12	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)N)O	MQKSCOKUMZMISB-GPWKTZPCSA-N	No	1.5	623.388	0
5358393	GOYAZENSOLIDE			C19H20O7	CC(=C)C(=O)OC1CC2(C(=O)C=C(O2)C(=CC3C1C(=C)C(=O)O3)CO)C	HTMCLLSRQWRPTN-OKMRAYSCSA-N	No	0.9	360.121	0
44404987	Orexin-B			C123H212N44O35S	CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCSC)N	OHOWSYIKESXDMN-WMQZXSDYSA-N	No	-12.6	2898.592	0
6540644	Lysosulfatide			C24H47NO10S	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)N)O	BXSULSOCJNTUJS-YTBMLWRQSA-N	No	1	541.292	0
5771775	(3'-sulfo)GalBeta-Cer(d18:1/18:0)		HMDB0012314	C42H81NO11S	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O	GQQZXRPXBDJABR-XMDONHODSA-N	No	12	807.553	0
62878	Paroxetine hydrochloride	D05374		C19H21ClFNO3	C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.Cl	GELRVIPPMNMYGS-RVXRQPKJSA-N	Yes	NA	365.119	0
161954	Jolkinolide B			C20H26O4	CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C	SOVOCMGDFRGRKF-MCDHERAVSA-N	No	3.2	330.183	0
121250885	CFTR corrector			C29H34FN3O4S	CC1CC(N(C1)C2=C(C=CC(=N2)C3=CC(=CC(=C3)F)OCC(C)C)C(=O)NS(=O)(=O)C4=CC=CC=C4)(C)C	NHOUNZMCSIHKHJ-FQEVSTJZSA-N	No	6.3	539.225	0
74341292	UNII-76EZ9F964X			C22H21FN2O3	CC(=O)N(CC1=CC=CC=C1OCCF)C2=C(C=CN=C2)OC3=CC=CC=C3	HCUHRHHLUUZJEQ-UHFFFAOYSA-N	No	3.6	380.154	0
11468733	(20S)-Protopanaxatriol	C20716		C30H52O4	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C	SHCBCKBYTHZQGZ-CJPZEJHVSA-N	No	5.9	476.387	0
53993935	carboxyethylphosphoramide			C3H10N3O3P	C(CNP(=O)(N)N)C(=O)O	KGTHUNAHLONATB-UHFFFAOYSA-N	No	-2.9	167.046	0
24895172	UNII-Y1H4D2VKZD			C22H27FN4O2	CCN(CC)C(=O)CC1=C2N=C(C=C(N2N=C1C3=CC=C(C=C3)OCCF)C)C	FLZZFWBNYJNHMY-UHFFFAOYSA-N	No	3.2	398.212	0
125098	Icaridin			C12H23NO3	CCC(C)OC(=O)N1CCCCC1CCO	QLHULAHOXSSASE-UHFFFAOYSA-N	No	2	229.168	0
137882	1-Phenylisoquinoline			C15H11N	C1=CC=C(C=C1)C2=NC=CC3=CC=CC=C32	LPCWDYWZIWDTCV-UHFFFAOYSA-N	No	3.8	205.089	0
102471007	Chemodosimeter			C35H37N5O2S	CCNC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=CC=CC=C5C(=O)N4CCNC(=S)NC6=CC=CC=C6)C)NCC)C	WNHRXGJCFLZWDH-UHFFFAOYSA-N	No	6.5	591.267	0
5365371	ERUCAMIDE			C22H43NO	CCCCCCCCC=CCCCCCCCCCCCC(=O)N	UAUDZVJPLUQNMU-KTKRTIGZSA-N	No	8.8	337.334	0
87250	Phenyl 4-hydroxybenzoate			C13H10O3	C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)O	GJLNWLVPAHNBQN-UHFFFAOYSA-N	No	3.2	214.063	0
12279	1,3,5-TRIBROMOBENZENE			C6H3Br3	C1=C(C=C(C=C1Br)Br)Br	YWDUZLFWHVQCHY-UHFFFAOYSA-N	No	4.5	313.776	0
10050412	Antcin C			C29H42O5	CC1C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O	TWISSXUWVGIUBP-FNSKOMQISA-N	No	4.9	470.303	0
68150384	Antcin H			C29H42O6	CC1C(CCC2(C1CC(=O)C3=C2C(=O)C(C4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C)O)C)O	LVFHKUZOQUATIE-KEBSMKNNSA-N	No	5	486.298	0
10004121	Antcin A			C29H42O4	CC1C2CCC3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)O)C	WTSUWKBKPMVEBO-QMHPZZQYSA-N	No	6.2	454.308	0
11622076	Hederacolchiside A1			C47H76O16	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O	FYSAXYBPXKLMJO-IFECXJOTSA-N	No	3.3	896.513	0
12305897	eleutheroside			C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-ZQBBDQPESA-N	No	-1.4	742.268	0
10978907	3-Hydroxy Nevirapine		HMDB0013914	C15H14N4O2	CC1=C2C(=NC=C1O)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	DANIONWINZEYME-UHFFFAOYSA-N	No	1.6	282.112	0
10850461	2-Hydroxy Nevirapine		HMDB0013912	C15H14N4O2	CC1=CC(=O)NC2=C1NC(=O)C3=C(N2C4CC4)N=CC=C3	LFZSOJABLBVGRJ-UHFFFAOYSA-N	No	0.5	282.112	0
25138298	Colistin b			C52H98N16O13	CC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O	KNIWPHSUTGNZST-SSWRVQTPSA-N	No	-3.3	1154.75	0
16526	2150-55-2			C4H6N2O2S	C1C(N=C(S1)N)C(=O)O	VHPXSBIFWDAFMB-UHFFFAOYSA-N	No	-0.4	146.015	0
100956919	Crocin 5			C22H26O9	C(C1C(C(C(C(O1)OC(=O)C=CC=CC=CC=CC=CC=CC=CC(=O)O)O)O)O)O	CAQFFFVKIWJMFU-VLKFUWSTSA-N	No	1.6	434.158	0
538457	10,12-Tricosadiynoic acid			C23H38O2	CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O	DIEDVCMBPCRJFQ-UHFFFAOYSA-N	No	8.3	346.287	0
163942	Periplocoside A			C72H114O27	CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)OC(=O)C)OC)OC)OC)OC)CO7)O)C)C)OC	RTMAZVHPRZLMEU-UHFFFAOYSA-N	No	5.7	1410.755	0
16126794	rhamnosylisoorientin	C03870		C27H30O15	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	IUYFTHKQEWZTHY-LQQQXCKLSA-N	No	-1.2	594.158	0
44257945	Derhamnosylmaysin			C21H18O10	CC1C(=O)C(C(C(O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)O)O)O	WDPQNSQNFBXQCI-KTMDGTSKSA-N	No	0.8	430.09	0
51404094	aspirin-triggered lipoxin			C20H31O3-	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)[O-])O	JSFATNQSLKRBCI-UDQWCNDOSA-M	No	5.7	319.227	-1
51039095	AZD4547			C26H33N5O3	CC1CN(CC(N1)C)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)CCC4=CC(=CC(=C4)OC)OC	VRQMAABPASPXMW-HDICACEKSA-N	No	3.9	463.258	0
9826451	Lobeglitazone			C24H24N4O5S	CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC(=NC=N3)OC4=CC=C(C=C4)OC	CHHXEZSCHQVSRE-UHFFFAOYSA-N	No	4.3	480.147	0
214351	Ilaprazole			C19H18N4O2S	CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)OC	HRRXCXABAPSOCP-UHFFFAOYSA-N	No	2.3	366.115	0
23719240	Potassium hydroxide monohydrate			H3KO2	O.[OH-].[K+]	LUMVCLJFHCTMCV-UHFFFAOYSA-M	Yes	NA	73.977	0
5356789	Oleylamine			C18H37N	CCCCCCCCC=CCCCCCCCCN	QGLWBTPVKHMVHM-KTKRTIGZSA-N	No	7.6	267.293	0
5282458	cinepazide maleate	D01944		C26H35N3O9	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3.C(=CC(=O)O)C(=O)O	XSTJTOKYCAJVMJ-GVTSEVKNSA-N	Yes	NA	533.237	0
46912919	AM6545			C26H23Cl2N5O3S	CC1=C(N(N=C1C(=O)NN2CCS(=O)(=O)CC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C#CCCC#N	XBHQLFVDGLPBCK-UHFFFAOYSA-N	No	4.5	555.09	0
11434888	Clematichinenoside AR			C82H134O43	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4COC(C(C4O)O)OC5C(C(OC(C5O)OC6C(C(COC6OC7CCC8(C(C7(C)C)CCC9(C8CC=C1C9(CCC2(C1CC(CC2)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O	JFLCHMJGYAFQIU-AOXNNHMFSA-N	No	-7.6	1806.83	0
303	3,7,12-Trihydroxycholan-24-oic acid			C24H40O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	BHQCQFFYRZLCQQ-UHFFFAOYSA-N	No	3.6	408.288	0
160499	Cortolone	C05481	HMDB0003128	C21H34O5	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(CO)O)O)C)O	JXCOSKURGJMQSG-AZQJGLEESA-N	No	1.8	366.241	0
94880	Naphtho[1,2-d]thiazol-2-amine			C11H8N2S	C1=CC=C2C(=C1)C=CC3=C2N=C(S3)N	FECQXVPRUCCUIL-UHFFFAOYSA-N	No	3.3	200.041	0
5281858	Ginkgolic acid	C10794		C22H34O3	CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	YXHVCZZLWZYHSA-FPLPWBNLSA-N	No	8.5	346.251	0
11311503	863329-66-2			C10H13FN2O5	CC1(C(C(OC1N2C=CC(=O)NC2=O)CO)O)F	ARKKGZQTGXJVKW-VPCXQMTMSA-N	No	-1.1	260.081	0
159157	3-SULFOPROPYL METHACRYLATE			C7H12O5S	CC(=C)C(=O)OCCCS(=O)(=O)O	KFNGWPXYNSJXOP-UHFFFAOYSA-N	No	0.9	208.041	0
16759159	Nsc 23766			C24H38Cl3N7	CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C2)N=C(C=C3N)C)C.Cl.Cl.Cl	CPUHORIUXPQCHW-UHFFFAOYSA-N	Yes	NA	529.225	0
10476763	Peperomin E			C22H20O8	COC1=CC(=CC2=C1OCO2)C(C3COC(=O)C3=C)C4=CC5=C(C(=C4)OC)OCO5	HSEIBOLBSKVJFP-CQSZACIVSA-N	No	3.5	412.116	0
5369356	3-Nitrobenzaldoxime			C7H6N2O3	C1=CC(=CC(=C1)[N+](=O)[O-])C=NO	GQMMRLBWXCGBEV-YVMONPNESA-N	No	1.7	166.038	0
123105	Niobium oxide			Nb2O5	O=[Nb](=O)O[Nb](=O)=O	ZKATWMILCYLAPD-UHFFFAOYSA-N	No	NA	265.787	0
73568	Corilagin	C10219	HMDB0031457	C27H22O18	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O	TUSDEZXZIZRFGC-XIGLUPEJSA-N	No	0.1	634.081	0
135433495	374750-30-8			C11H15N5O5	CC1(C(C(OC1N2C=NC3=C2N=C(NC3=O)N)CO)O)O	NVKAMPJSWMHVDK-GITKWUPZSA-N	No	-1.7	297.107	0
155306	EPIISOPILOTURINE			C16H18N2O3	CN1C=C(N=C1)CC2COC(=O)C2C(C3=CC=CC=C3)O	OLLOSKHCXIYWIO-AEGPPILISA-N	No	1.6	286.132	0
24737742	Inarigivir soproxil			C25H34N7O13PS	CC(C)OC(=O)OCSP(=O)(OCC1C(CC(O1)N2C=NC3=C2N=CN=C3N)O)OC4C(OC(C4OC)N5C=CC(=O)NC5=O)CO	CJCYTUJOSMYXLE-JDLSZIHUSA-N	No	-1.8	703.167	0
49850262	Tubastatin A			C20H21N3O2	CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO	GOVYBPLHWIEHEJ-UHFFFAOYSA-N	No	2.3	335.163	0
54686183	Doxycycline hyclate	D02129		C46H58Cl2N4O18	CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl.Cl	UHHHTIKWXBRCLT-VDBOFHIQSA-N	Yes	NA	1024.312	0
10475633	Arterolane			C22H36N2O4	CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N	VXYZBLXGCYNIHP-UHFFFAOYSA-N	No	2.4	392.268	0
24999143	Artefenomel			C28H39NO5	C1CC2(CCC1C3=CC=C(C=C3)OCCN4CCOCC4)OC5(C6CC7CC(C6)CC5C7)OO2	XLCNVWUKICLURR-UHFFFAOYSA-N	No	4.6	469.283	0
6441094	TYLVALOSIN	D10032		C53H87NO19	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)OC(=O)C)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	KCJJINQANFZSAM-HZDSEHBESA-N	No	3.4	1041.587	0
10723446	IFIT1			C39H47NO11	COC1=C(C=C(C=C1)CCC(C2=CC(=CC=C2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(CC=C)C4=CC(=C(C(=C4)OC)OC)OC)OC	GTVAUHXUMYENSK-RWSKJCERSA-N	No	6.5	705.315	0
16129621	Agrimoniin	C10210		C82H54O52	C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C7C(C8C(O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O	BZAFROBDXRJYTQ-JVEQELPQSA-N	No	4.2	1870.158	0
5281543	Isoplumericin	C09787		C15H14O6	CC=C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O	VFXXNAVZODKBIW-SIEBBUFOSA-N	No	0.8	290.079	0
447865	Epothilone D	C12039		C27H41NO5S	CC1CCCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C	XOZIUKBZLSUILX-GIQCAXHBSA-N	No	5	491.271	0
53297414	Spinetoram	C18894		C42H69NO10	CCC1CCCC(C(C(=O)C2=CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C	GOENIMGKWNZVDA-OAMCMWGQSA-N	No	5.9	747.492	0
72703	Berberrubine			C19H16ClNO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O.[Cl-]	GYFSYEVKFOOLFZ-UHFFFAOYSA-N	Yes	NA	357.077	0
9913268	8-pCPT-2'-O-Me-cAMP			C17H17ClN5O6PS	COC1C2C(COP(=O)(O2)O)OC1N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl	BCGHHRAUZWOTNH-XNIJJKJLSA-N	No	1	485.033	0
124052	Glabridin	C10421		C20H20O4	CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C	LBQIJVLKGVZRIW-ZDUSSCGKSA-N	No	3.9	324.136	0
131682	Safinamide	D10158		C17H19FN2O2	CC(C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F	NEMGRZFTLSKBAP-LBPRGKRZSA-N	No	2.2	302.143	0
10071196	Pimavanserin			C25H34FN3O2	CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C	RKEWSXXUOLRFBX-UHFFFAOYSA-N	No	4.5	427.264	0
129628184	Naseh			HNaSe	[Na][SeH]	RBRLCUAPGJEAOP-UHFFFAOYSA-M	No	NA	103.914	0
19102553	146950-68-7			C8H11N3	C1CC1NC2=C(C=NC=C2)N	VPGWOWXXDKITFM-UHFFFAOYSA-N	No	0.7	149.095	0
11841	3-Acetoxyindole			C10H9NO2	CC(=O)OC1=CNC2=CC=CC=C21	JBOPQACSHPPKEP-UHFFFAOYSA-N	No	2	175.063	0
117560	Indium nitride			InN	N#[In]	NWAIGJYBQQYSPW-UHFFFAOYSA-N	No	NA	128.907	0
439514	Scopolin	C01527		C16H18O9	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O	SGTCGCCQZOUMJJ-YMILTQATSA-N	No	-1.1	354.095	0
4481462	beta-Elemolic acid		HMDB0034961	C30H48O3	CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C	NBSBUIQBEPROBM-UHFFFAOYSA-N	No	7.5	456.36	0
12133289	dehydropachymic acid			C33H50O5	CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O	RWIALJIVPUCERT-MTHWCOGXSA-N	No	6.9	526.366	0
10899465	78606-80-1			C8H16O5	COC(=O)CCCC(C(CO)O)O	RNMFWAFZUNVQOR-NKWVEPMBSA-N	No	-1.2	192.1	0
77488	2,3,3-Trichloroacrylamide			C3H2Cl3NO	C(=C(Cl)Cl)(C(=O)N)Cl	BJVAUAPBLDCULS-UHFFFAOYSA-N	No	1.7	172.92	0
442009	carnosol	C09069	HMDB0002121	C20H26O4	CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O	XUSYGBPHQBWGAD-PJSUUKDQSA-N	No	4.4	330.183	0
168849	Pectolinarin			C29H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O	DUXQKCCELUKXOE-CBBZIXHGSA-N	No	-0.5	622.19	0
44258452	Isolinariin A			C31H36O16	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)OC(=O)C)O)O	MGBQEYYOKCRLKS-OBEGZJHLSA-N	No	0.1	664.2	0
5318169	2-Hydroxycinnamaldehyde		"HMDB0031725;HMDB0134039"	C9H8O2	C1=CC=C(C(=C1)C=CC=O)O	BSDNZCQPDVTDET-HWKANZROSA-N	No	1.5	148.052	0
641298	2-Methoxycinnamaldehyde		HMDB0033830	C10H10O2	COC1=CC=CC=C1C=CC=O	KKVZAVRSVHUSPL-GQCTYLIASA-N	No	1.7	162.068	0
71354164	LIP A			C30H48N10O6	CC(C)C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CN	BFPVYAOMWYSCLY-YTZISMEFSA-N	No	-1.4	644.376	0
119688	27619-97-2			C8H5F13O3S	C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	VIONGDJUYAYOPU-UHFFFAOYSA-N	No	3.9	427.975	0
11625818	Idelalisib	D10560		C22H18FN7O	CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5	IFSDAJWBUCMOAH-HNNXBMFYSA-N	No	3.7	415.156	0
56948249	Deleobuvir			C34H33BrN6O3	CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C4=NC5=C(N4C)C=C(C=C5)C=CC(=O)O)C(=C1C6=NC=C(C=N6)Br)C7CCCC7	BMAIGAHXAJEULY-UKTHLTGXSA-N	No	5.6	652.18	0
42601552	Faldaprevir			C40H49BrN6O9S	CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O	LLGDPTDZOVKFDU-XUHJSTDZSA-N	No	6.4	868.247	0
44205240	Baricitinib	D10308		C16H17N7O2S	CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3	XUZMWHLSFXCVMG-UHFFFAOYSA-N	No	-0.5	371.116	0
20770	Diphenylarsinic acid			C12H11AsO2	C1=CC=C(C=C1)[As](=O)(C2=CC=CC=C2)O	SKYRWWOGLYJNCD-UHFFFAOYSA-N	No	NA	261.997	0
135465917	5-Oxo-zaleplon			C17H15N5O2	CCN(C1=CC=CC(=C1)C2=CC(=O)NC3=C(C=NN23)C#N)C(=O)C	LUFPEMFJYAYYDI-UHFFFAOYSA-N	No	0.8	321.123	0
11363176	Ponesimod			C23H25ClN2O4S	CCCN=C1N(C(=O)C(=CC2=CC(=C(C=C2)OCC(CO)O)Cl)S1)C3=CC=CC=C3C	LPAUOXUZGSBGDU-ULCCENQXSA-N	No	4.6	460.122	0
447905	GW3965	C15631		C33H31ClF3NO3	C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4	NAXSRXHZFIBFMI-UHFFFAOYSA-N	No	5.9	581.194	0
5460538	D-Selenomethionine			C5H11NO2Se	C[Se]CCC(C(=O)O)N	RJFAYQIBOAGBLC-SCSAIBSYSA-N	No	NA	196.996	0
29942	AZ-2088			C19H40BrNO	CCCCCCC[N+](C)(C)C1CC(CCC1(C)O)C(C)C.[Br-]	IQMNBUIPOJLHLK-UHFFFAOYSA-M	Yes	NA	377.229	0
1617113	Quizalofop-p-ethyl			C19H17ClN2O4	CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl	OSUHJPCHFDQAIT-GFCCVEGCSA-N	No	4.3	372.088	0
59676899	UNII-IV344R972X			C22H25ClN6O5S	CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)O	QPYMJNYAASVNAP-CORIIIEPSA-N	No	-0.8	520.13	0
16129638	thiostrepton	"C12054;D06111"		C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-LBLKBEOSSA-N	No	0.6	1663.492	0
4214	mj33 lithium salt			C22H43F3LiO6P	[Li+].CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)([O-])OC	GDLMLQJISATCEL-UHFFFAOYSA-M	Yes	NA	498.291	0
445731	MJ33 INHIBITOR			C22H44F3O6P	CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(O)OC	XPTFBVFCGHXMRK-OAQYLSRUSA-N	No	7.6	492.283	0
129859569	indolopyridoquinazolinone			C17H8N4O	C1=CC=C2C(=C1)C3=NC4=CC=C5C=NC(=O)N=C5C4=CC3=N2	JOCSOJDJEMDDDZ-UHFFFAOYSA-N	No	1.1	284.07	0
5312122	kn-93			C26H29ClN2O4S	CN(CC=CC1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC	LLLQTDSSHZREGW-AATRIKPKSA-N	No	4.5	500.154	0
6918638	Belinostat	D08870		C15H14N2O4S	C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO	NCNRHFGMJRPRSK-MDZDMXLPSA-N	No	1.7	318.067	0
439869	3-methylcrotonyl-CoA		HMDB0001493	C26H42N7O17P3S	CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C	BXIPALATIYNHJN-TVCSPYKZSA-N	No	-4.2	849.157	0
23581869	AZD-7325			C19H19FN4O2	CCCNC(=O)C1=C(C2=C(C(=CC=C2)C3=C(C=CC=C3F)OC)N=N1)N	KYDURMHFWXCKMW-UHFFFAOYSA-N	No	3.3	354.149	0
9962075	150113-99-8			C34H66ClN11O5	CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)CCl	NHBJTTGFHCHQHS-VZTVMPNDSA-N	No	2	743.494	0
1474853	Src Kinase Inhibitor I			C22H19N3O3	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OC4=CC=CC=C4)OC	DMWVGXGXHPOEPT-UHFFFAOYSA-N	No	4.9	373.143	0
368156	Ginkgolic acid C15:1			C22H34O3	CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	YXHVCZZLWZYHSA-UHFFFAOYSA-N	No	8.5	346.251	0
11422859	Vyxeos			C36H42N4O15	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	HBQCEICSYDCGJG-SZXLQUARSA-N	Yes	NA	770.265	0
3025961	MPEP			C14H11N	CC1=CC=CC(=N1)C#CC2=CC=CC=C2	NEWKHUASLBMWRE-UHFFFAOYSA-N	No	3.3	193.089	0
15901362	3-O-Feruloylquinic acid			C17H20O9	COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O	RAGZUCNPTLULOL-LWOZFZEPSA-N	No	-0.1	368.111	0
71470	Betamethasone butyrate propionate	D02032		C29H39FO7	CCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)COC(=O)CC	VXOWJCTXWVWLLC-REGDIAEZSA-N	No	3.4	518.268	0
137530063	UE2343			C19H19N5O2S	C1CC2CC(CC1N2C(=O)C3=CSC(=C3)C4=CNN=C4)(C5=NC=CC=N5)O	MMZFGTAMARVHAF-RTHVDDQRSA-N	No	1.1	381.126	0
29732	OXADIAZON	C18496		C15H18Cl2N2O3	CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl	CHNUNORXWHYHNE-UHFFFAOYSA-N	No	4.8	344.069	0
91735	Diflufenican	C18549		C19H11F5N2O2	C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F	WYEHFWKAOXOVJD-UHFFFAOYSA-N	No	4.6	394.074	0
18205	3033-77-0			C6H14ClNO	C[N+](C)(C)CC1CO1.[Cl-]	PUVAFTRIIUSGLK-UHFFFAOYSA-M	Yes	NA	151.076	0
65655	Amtolmetin guacil	D07453		C24H24N2O5	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)NCC(=O)OC3=CC=CC=C3OC	CWJNMKKMGIAGDK-UHFFFAOYSA-N	No	4	420.169	0
71496460	AZ5104			C27H31N7O2	CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CNC4=CC=CC=C43)OC	IQNVEOMHJHBNHC-UHFFFAOYSA-N	No	3.8	485.254	0
11087559	2-chlorohexadecanoic Acid			C16H31ClO2	CCCCCCCCCCCCCCC(C(=O)O)Cl	LDQUHRSWFMWRNG-UHFFFAOYSA-N	No	7.7	290.201	0
16131033	Neuropeptide F			C202H313N59O54	CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCNC(=N)N)NC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CCC(=O)OC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C8CCCN8C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC9C=NC=N9)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N	GPZUWKUWQPSZBG-MKBFKOOWSA-N	No	-13.5	4431.363	0
447764	OVA PEPTIDE (257-264)			C45H74N10O13	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CO)N	JVJGCCBAOOWGEO-RUTPOYCXSA-N	No	-4.8	962.544	0
161491	methylarsonous acid	C07295	HMDB0012259	CH5AsO2	C[As](O)O	OXBIRPQQKCQWGV-UHFFFAOYSA-N	No	NA	123.951	0
185792	dimethylarsinous acid	C20300	HMDB0012216	C2H7AsO	C[As](C)O	VDEGQTCMQUFPFH-UHFFFAOYSA-N	No	NA	121.971	0
3103157	FLI-06			C25H30N2O5	CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)OC4CCCCC4	SWWVFYHSSOWZMF-UHFFFAOYSA-N	No	4.9	438.215	0
10312597	gamma-Secretase Inhibitor II			C33H57F2N5O9	CCC(C)C(C(=O)NC(C)C(=O)C(C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)OC)(F)F)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C	BZPZKKSYPNZRTG-UHFFFAOYSA-N	No	5.4	705.412	0
44623946	N6022			C24H22N4O3	CC1=C(C=CC(=C1)C(=O)N)N2C(=CC=C2C3=CC=C(C=C3)N4C=CN=C4)CCC(=O)O	YVPGZQLRPAGKLA-UHFFFAOYSA-N	No	2.8	414.169	0
71561	637-01-4			C10H18Cl2N2	CN(C)C1=CC=C(C=C1)N(C)C.Cl.Cl	FBHKTSXMTASXFJ-UHFFFAOYSA-N	Yes	NA	236.085	0
137394	N-Isovalerylsarcosine		HMDB0002087	C8H15NO3	CC(C)CC(=O)N(C)CC(=O)O	GPFSWCRCPHKNBU-UHFFFAOYSA-N	No	0.6	173.105	0
133644	Tetracosapentaenoic acid			C24H38O2	CCCCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O	KXVFBCSUGDNXQF-UHFFFAOYSA-N	No	9.6	358.287	0
6439582	Tetracosahexaenoic acid			C24H36O2	CCCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O	HPSWUFMMLKGKDS-DNKOKRCQSA-N	No	9.1	356.272	0
22185901	maleimide-thiol			C4H3NO2S	C1=CC(=O)N(C1=O)S	XFKSLINPMJIYFX-UHFFFAOYSA-N	No	0	128.988	0
10297982	Dilmapimod	D09602		C23H19F3N4O3	CC1=C(C=CC(=C1)F)C2=C3C=CC(=O)N(C3=NC(=N2)NC(CO)CO)C4=C(C=CC=C4F)F	ORVNHOYNEHYKJG-UHFFFAOYSA-N	No	3	456.141	0
66547332	Sanggenol F			C25H26O7	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3(C(O2)(C4=C(O3)C=C(C=C4)O)CC=C(C)C)O)O)C	KDTSLDXCGUETMJ-JWQCQUIFSA-N	No	5.2	438.168	0
16692	OCTACHLORONAPHTHALENE		"HMDB0062244;HMDB0062465"	C10Cl8	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl	RTNLUFLDZOAXIC-UHFFFAOYSA-N	No	8.2	403.745	0
44230662	MK-8617			C24H21N5O4	COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)NC(=O)C3=CN=C(NC3=O)C4=NN=CC=C4	WXLPERVDMILVIF-UHFFFAOYSA-N	No	2.4	443.159	0
16130049	Siomycin A			C71H81N19O18S5	CC=C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(=NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C(C)C)C(=C5)C(C)O)C)C(C)(C(C)O)O	AKFVOKPQHFBYCA-UHFFFAOYSA-N	No	0.5	1647.461	0
161823	Madecassoside		HMDB0040122	C48H78O20	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	BNMGUJRJUUDLHW-UHFFFAOYSA-N	No	-1.2	974.509	0
73412	Madecassic acid			C30H48O6	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O	PRAUVHZJPXOEIF-AOLYGAPISA-N	No	4.4	504.345	0
17750123	Argpyrimidine			C11H18N4O3	CC1=C(C(=NC(=N1)NCCCC(C(=O)O)N)C)O	DCPBQSFZQHFSMR-QMMMGPOBSA-N	No	-1.9	254.138	0
5282729	Dodec-2-enoic acid		HMDB0010729	C12H22O2	CCCCCCCCCC=CC(=O)O	PAWGRNGPMLVJQH-ZHACJKMWSA-N	No	4.8	198.162	0
274952	Pimonidazole HCl			C16H11NO4	CC(=O)NC1=CC2=C(C=C1)C3=C(C2=O)C=CC=C3C(=O)O	LBPSVEVQKFBIMR-UHFFFAOYSA-N	No	1.8	281.069	0
6440205	Yuanhuacin			C37H44O10	CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO	CGSGRJNIABXQJQ-CAAOHEDASA-N	No	4.8	648.293	0
131801472	Juluca			C42H37F2N9O5	CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O.CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N	LONQNVJNDYLYLN-JMQGDYTKSA-N	Yes	NA	785.289	0
114944	Dimyristoylphosphatidylethanolamine			C33H66NO8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC	NEZDNQCXEZDCBI-UHFFFAOYSA-N	No	8.1	635.453	0
5702600	133812-16-5			C14H15NO3	CC=CC(=O)N1C(COC1=O)CC2=CC=CC=C2	UTZAFVPPWUIPBH-QSLRECBCSA-N	No	2.5	245.105	0
72375	Methyl Blue			C37H29N3O9S3	C1=CC(=NC2=CC=C(C=C2)S(=O)(=O)O)C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)O	RFKJHQXSLBUONF-UHFFFAOYSA-N	No	5.7	755.107	0
135659029	BOLD protocol			C116H166ClN30O34S3+	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.CN(C)N=NC1=C(NC=N1)C(=O)N.C1CCC(CC1)NC(=O)N(CCCl)N=O	SYFSUPPBBWQAHG-CKMVGERSSA-O	Yes	NA	2655.107	1
5311024	BIIE0246			C49H57N11O6	C1CCC(C1)(CC(=O)NC(CCCN=C(N)N)C(=O)NCCN2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)N5CCN(CC5)C6C7=CC=CC=C7C(=O)NC8=CC=CC=C68	RSJAXPUYVJKAAA-UHFFFAOYSA-N	No	3.8	895.449	0
13785704	UNII-8TXX2ZYS5R			C10H4Cl8O	C12C(C(C3(C1O3)Cl)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	VWGNQYSIWFHEQU-ZJIZBUSHSA-N	No	4.2	423.771	0
180237	CFDA-AM			C28H20O11	CC(=O)OCOC(=O)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)OC(=O)C)OC5=C3C=CC(=C5)OC(=O)C)OC2=O	YDBUJZYYYBVSEF-UHFFFAOYSA-N	No	3.5	532.101	0
135564890	Epacadostat	D11049		C11H13BrFN7O4S	C1=CC(=C(C=C1N=C(C2=NON=C2NCCNS(=O)(=O)N)NO)Br)F	FBKMWOJEPMPVTQ-UHFFFAOYSA-N	No	0.8	436.992	0
73145	beta-Amyrin	C08616		C30H50O	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C	JFSHUTJDVKUMTJ-QHPUVITPSA-N	No	9.2	426.386	0
53475403	VS-105			C27H44O4	CC(COC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C)C(C)(C)O	UECLGFUOBJOZRT-DELOTJNTSA-N	No	3.7	432.324	0
25031915	Lucitanib			C26H25N3O4	CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC	CUDVHEFYRIWYQD-UHFFFAOYSA-N	No	3.6	443.185	0
73164	Costunolide			C15H20O2	CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C	HRYLQFBHBWLLLL-UONOGXRCSA-N	No	2.1	232.146	0
621329	Linderane			C15H16O4	CC1=CCCC23C(O2)C(C4=C(C1)OC=C4C)OC3=O	KBMSVODXFLAQNJ-UHFFFAOYSA-N	No	1.9	260.105	0
3277	etazolate			C14H19N5O2	CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC	OPQRBXUBWHDHPQ-UHFFFAOYSA-N	No	2.1	289.154	0
1738118	7512-17-6		HMDB0062641	C8H15NO6	CC(=O)NC(C=O)C(C(C(CO)O)O)O	MBLBDJOUHNCFQT-LXGUWJNJSA-N	No	-3.4	221.09	0
165331	Thiocysteine	C01962		C3H7NO2S2	C(C(C(=O)O)N)SS	XBKONSCREBSMCS-REOHCLBHSA-N	No	-2.6	152.992	0
7840	1-BROMOPROPANE			C3H7Br	CCCBr	CYNYIHKIEHGYOZ-UHFFFAOYSA-N	No	2.1	121.973	0
9981299	65429-42-7			C24H30F2O6	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)O	DEDYNJVITFVPOG-CQRCZTONSA-N	No	2.6	452.201	0
70683024	LIPEGFILGRASTIM			C27H46N4O19	CC(C(C(=O)O)N)OC1C(C(C(C(O1)COC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)CNC(=O)OCCOC)O)C(=O)O)O)O)NC(=O)C	GAQMWPRWVIGRRV-IVDGIBIRSA-N	No	-8.6	730.276	0
108008	"nitric acid; plutonium"			HNO3Pu	[N+](=O)(O)[O-].[Pu]	ZQPKENGPMDNVKK-UHFFFAOYSA-N	Yes	NA	307.06	0
17985087	water plutonium			H2OPu	O.[Pu]	RPHSZIIBTXKOOB-UHFFFAOYSA-N	Yes	NA	262.075	0
69504	9-Anthraldehyde			C15H10O	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C=O	YMNKUHIVVMFOFO-UHFFFAOYSA-N	No	4	206.073	0
51042208	Sapotexanthin			C40H56O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CCCC2(C)C)C)C)C	YWYZMPABROOXTM-BKGWKKLQSA-N	No	13.3	552.433	0
14515709	Cryptocapsin			C40H56O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C	ITZNDVRDABSNRE-VUWSZMCHSA-N	No	11.9	568.428	0
25244605	capsanthin-5,6-epoxide			C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC(=O)C3(CC(CC3(C)C)O)C	QAILMWKAKHIIHL-CYRAFOMMSA-N	No	10	600.418	0
23256985	cryptoxanthin-5,6-epoxide			C40H56O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C	CMOLUFWHADIFGS-VESOQFFVSA-N	No	11.7	568.428	0
12112747	Luteoxanthin			C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	YNNRPBRNWWIQPQ-MAAFUUECSA-N	No	9.4	600.418	0
5281247	Neoxanthin	C08606	HMDB0003020	C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C	PGYAYSRVSAJXTE-CLONMANBSA-N	No	8.7	600.418	0
18220992	Gly-Glu-Lys			C13H24N4O6	C(CCN)CC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CN	ZQIMMEYPEXIYBB-UHFFFAOYSA-N	No	-6.9	332.17	0
7120	93-05-0			C10H16N2	CCN(CC)C1=CC=C(C=C1)N	QNGVNLMMEQUVQK-UHFFFAOYSA-N	No	2.2	164.131	0
91617630	Daprodustat	D10874		C19H27N3O6	C1CCC(CC1)N2C(=O)C(C(=O)N(C2=O)C3CCCCC3)C(=O)NCC(=O)O	RUEYEZADQJCKGV-UHFFFAOYSA-N	No	2.5	393.19	0
100067	Syringaresinol		HMDB0038928	C22H26O8	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	KOWMJRJXZMEZLD-UHFFFAOYSA-N	No	2.2	418.163	0
6604887	Ro 25-6981			C22H29NO2	CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O	WVZSEUPGUDIELE-HTAPYJJXSA-N	No	4.2	339.22	0
13846690	Protosappanin B			C16H16O6	C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(CO)O)O)O	QRTYTQTVJQUCEP-INIZCTEOSA-N	No	1	304.095	0
295934	NSC165572			C15H12N2O4	CC1=CC(=O)NC2=C1C(=O)C3=C(C2=O)N(C(=O)C=C3C)C	KJYPAIRTXRKKHG-UHFFFAOYSA-N	No	-0.7	284.08	0
44182295	Refametinib			C19H20F3IN2O5S	COC1=CC(=C(C(=C1NS(=O)(=O)C2(CC2)CC(CO)O)NC3=C(C=C(C=C3)I)F)F)F	RDSACQWTXKSHJT-NSHDSACASA-N	No	2.8	572.009	0
119026173	MMB-FUBINACA			C21H22FN3O3	CC(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F	FRFFLYJQPCIIQB-SFHVURJKSA-N	No	4.2	383.165	0
181818	(R)-Ketorolac			C15H13NO3	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	OZWKMVRBQXNZKK-LLVKDONJSA-N	No	1.9	255.09	0
44472635	VIBEGRON	D10433		C26H28N4O3	C1CC(NC1CC2=CC=C(C=C2)NC(=O)C3CCC4=NC=CC(=O)N34)C(C5=CC=CC=C5)O	DJXRIQMCROIRCZ-XOEOCAAJSA-N	No	1.8	444.216	0
5342077	Leukadherin-1			C22H15NO4S2	C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)SC2=S	AEZGRQSLKVNPCI-UNOMPAQXSA-N	No	4.8	421.044	0
122271	CHEMBL287216			C6H8NO4P	C1=CC(=CC=C1N)OP(=O)(O)O	FXZCCINCKDATPA-UHFFFAOYSA-N	No	-0.4	189.019	0
5375507	Fucoxanthinol			C40H56O5	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	NZEPSBGUXWWWSI-XFULSKPLSA-N	No	7.5	616.413	0
6419753	301836-43-1			C23H18N4O3	C1COC2=C(O1)C=CC(=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5	DPDZHVCKYBCJHW-UHFFFAOYSA-N	No	2.6	398.138	0
21990120	pyrrolidine-3,4-diol hydrochloride			C4H10ClNO2	C1C(C(CN1)O)O.Cl	VADWFRGDDJHKNB-UHFFFAOYSA-N	Yes	NA	139.04	0
125581	133081-27-3			C10H11ClN4O4	C1CC(=O)N(C1=O)OC(=O)C2=CN=C(C=C2)NN.Cl	KVYDWWCHNVBFJG-UHFFFAOYSA-N	Yes	NA	286.047	0
23662349	17795-21-0			C5H3N4NaO	C1=NNC2=C1C(=NC=N2)[O-].[Na+]	PTJRZVJXXNYNLN-UHFFFAOYSA-M	Yes	NA	158.02	0
16129632	Oritavancin			C86H97Cl3N10O26	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)OC1CC(C(C(O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N)O	VHFGEBVPHAGQPI-MYYQHNLBSA-N	No	1.5	1790.564	0
176874	Adelmidrol			C13H26N2O4	C(CCCC(=O)NCCO)CCCC(=O)NCCO	PAHZPHDAJQIETD-UHFFFAOYSA-N	No	-0.3	274.189	0
6857542	26-hydroxycholesterol 3-sulfate			C27H46O5S	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C)CO	QCSROMOVNFYJNF-CCDZVGGQSA-N	No	6.8	482.307	0
129631881	biotin thiamine			C10H16N2O3S2	C1C2C(C(S1)CCCCC(=O)OS)NC(=O)N2	PWAOCCNCAGWBGY-ZXFLCMHBSA-N	No	1.1	276.06	0
156418	Cinacalcet hydrochloride	D03505		C22H23ClF3N	CC(C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F.Cl	QANQWUQOEJZMLL-PKLMIRHRSA-N	Yes	NA	393.147	0
1204	Epibatidine			C11H13ClN2	C1CC2C(CC1N2)C3=CN=C(C=C3)Cl	NLPRAJRHRHZCQQ-UHFFFAOYSA-N	No	2.2	208.077	0
25074469	Diphereline	D06248		C87H98N18O19	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	ZBVJFYPGLGEMIN-OYLNGHKZSA-N	Yes	NA	1698.726	0
11793712	O6-Benzyl Guanosine			C17H19N5O5	C1=CC=C(C=C1)COC2=NC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)N	LWYXQHQQWVZSOQ-XNIJJKJLSA-N	No	0.7	373.139	0
3794	JANEX-1			C16H15N3O3	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)O)OC	HOZUXBLMYUPGPZ-UHFFFAOYSA-N	No	3	297.111	0
5281773	Forsythoside A	C10456		C29H36O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O	DTOUWTJYUCZJQD-UJERWXFOSA-N	No	-0.5	624.205	0
11597698	Lisdexamfetamine	D08130	HMDB0015385	C15H25N3O	CC(CC1=CC=CC=C1)NC(=O)C(CCCCN)N	VOBHXZCDAVEXEY-JSGCOSHPSA-N	No	1.2	263.2	0
111102	2-(Diisopropylamino)ethanethiol			C8H19NS	CC(C)N(CCS)C(C)C	IFZVKYXDCOHPOT-UHFFFAOYSA-N	No	2.2	161.124	0
92421	Trinexapac-ethyl	C18541		C13H16O5	CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1	RVKCCVTVZORVGD-UHFFFAOYSA-N	No	0.9	252.1	0
8209	1-TETRADECANOL	D05097	HMDB0011638	C14H30O	CCCCCCCCCCCCCCO	HLZKNKRTKFSKGZ-UHFFFAOYSA-N	No	6.2	214.23	0
3451	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-UHFFFAOYSA-N	No	7.3	628.304	0
66241	Silicon monoxide			OSi	O=[Si]	LIVNPJMFVYWSIS-UHFFFAOYSA-N	No	NA	43.972	0
13551	ISOPROPYL METHANESULFONATE			C4H10O3S	CC(C)OS(=O)(=O)C	SWWHCQCMVCPLEQ-UHFFFAOYSA-N	No	0.4	138.035	0
44187164	necrox-7			C24H29N3O3S	C1COCCC1NC2=C3C(=CC(=C2)CN4CCS(=O)(=O)CC4)C=C(N3)C5=CC=CC=C5	UZRCNCPUOFYHRB-UHFFFAOYSA-N	No	3.1	439.193	0
5281608	Chrysosplenetin	C10030		C19H18O8	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O	NBVTYGIYKCPHQN-UHFFFAOYSA-N	No	3.1	374.1	0
676159	1-Methyl-L-tryptophan			C12H14N2O2	CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N	ZADWXFSZEAPBJS-JTQLQIEISA-N	No	-1.3	218.106	0
4407216	4'-phenyl-2,2':6',2''-terpyridine			C21H15N3	C1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC=CC=N3)C4=CC=CC=N4	RTECKDZOLWRAGK-UHFFFAOYSA-N	No	3.7	309.127	0
129723555	ferrocenyl terpyridine			C25H19FeN3	[CH-]1C=CC=C1.C1=CC=NC(=C1)C2=C(N=CC=C2)C3=C(C=CC=N3)[C-]4C=CC=C4.[Fe+2]	WIFAKIKNMOJCHA-UHFFFAOYSA-N	Yes	NA	417.093	0
86278134	Amioca			C42H72O36	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)O)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)CO)O)O)O)O	ZTHKPSBRWLGUIK-XORBCWOASA-N	No	-14.9	1152.38	0
16131053	HCV e2 protein			C196H311N57O57S	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC4=CN=CN4)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCSC)N	SHFKGANKURXVMY-LCWPZEQJSA-N	No	-13.3	4409.298	0
71498919	nitrolinoleic acid			C18H31NO4	CCCCCC=CCC=CCCCCCCC(C(=O)O)[N+](=O)[O-]	XIUNPAFIOWRAIO-HZJYTTRNSA-N	No	6.5	325.225	0
57252245	Ethylone			C12H15NO3	CCNC(C)C(=O)C1=CC2=C(C=C1)OCO2	MJEMIOXXNCZZFK-UHFFFAOYSA-N	No	1.8	221.105	0
9793685	Aluminum-silicon alloy			AlSi	[Al].[Si]	CSDREXVUYHZDNP-UHFFFAOYSA-N	Yes	NA	54.958	0
5636	Unoprostone			C22H38O5	CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)O)O)O	TVHAZVBUYQMHBC-UHFFFAOYSA-N	No	3.7	382.272	0
135565596	Copanlisib	D10867		C23H28N8O4	COC1=C(C=CC2=C3NCCN3C(=NC(=O)C4=CN=C(N=C4)N)N=C21)OCCCN5CCOCC5	MWYDSXOGIBMAET-UHFFFAOYSA-N	No	0.3	480.223	0
34840	AF 78			C23H27N7	C1CN(CC2=CC=CC=C21)C3=NC(=NC(=N3)CN4CCN(CC4)C5=CC=CC=C5)N	RICSVCCWQXYHPI-UHFFFAOYSA-N	No	3.1	401.233	0
11689883	Omecamtiv mecarbil	D09648		C20H24FN5O3	CC1=NC=C(C=C1)NC(=O)NC2=CC=CC(=C2F)CN3CCN(CC3)C(=O)OC	RFUBTTPMWSKEIW-UHFFFAOYSA-N	No	1.4	401.186	0
122835	Bavachinin			C21H22O4	CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)C	VOCGSQHKPZSIKB-UHFFFAOYSA-N	No	4.4	338.152	0
122844	Betulonic acid			C30H46O3	CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C(=O)O	SLJTWDNVZKIDAU-SVAFSPIFSA-N	No	7.9	454.345	0
81349	1-Amino-4-methylpiperazine			C5H13N3	CN1CCN(CC1)N	RJWLLQWLBMJCFD-UHFFFAOYSA-N	No	-1.1	115.111	0
2737592	195447-80-4			C9H6F4O2	C1=CC(=C(C=C1F)C(F)(F)F)CC(=O)O	BMUFUJMVNODTAD-UHFFFAOYSA-N	No	2.4	222.03	0
521152	NSC 152272			C9H17N2O2	CC1(CC(C(N1[O])(C)C)C(=O)N)C	XNNPAWRINYCIHL-UHFFFAOYSA-N	No	0	185.129	0
14109393	Ganoderic Acid C2		HMDB0035304	C30H46O7	CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O	RERVSJVGWKIGTJ-UHFFFAOYSA-N	No	2.5	518.324	0
191016	N-(9H-Fluoren-9-ylacetyl)-L-phenylalanine			C24H21NO3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC2C3=CC=CC=C3C4=CC=CC=C24	FSHHRPYYOVIVLW-QFIPXVFZSA-N	No	4.2	371.152	0
9882863	dimethandrolone			C20H30O2	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3C)C)O	KVIKZOGGZHCGFH-RJMNTABLSA-N	No	3.3	302.225	0
9862937	Fabomotizole	D10561		C15H21N3O2S	CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3	WWNUCVSRRUDYPP-UHFFFAOYSA-N	No	2.3	307.135	0
56935717	Etirinotecan pegol	D10367		C161H192N20O40	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)OC(=O)CNC(=O)COCCOCC(COCCOCC(=O)NCC(=O)OC6(C7=C(COC6=O)C(=O)N8CC9=C(C8=C7)N=C1C=CC(=CC1=C9CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)(COCCOCC(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=C(C1=C2)N=C1C=CC(=CC1=C3CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)COCCOCC(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=C(C1=C2)N=C1C=CC(=CC1=C3CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)OC(=O)N1CCC(CC1)N1CCCCC1	SELCJVNOEBVTAC-HLDPIHRNSA-N	No	10	3046.364	0
71300725	Etirinotecan pegol			C161H192N20O40	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)OC(=O)CNC(=O)COCCOCC(COCCOCC(=O)NCC(=O)OC6(C7=C(COC6=O)C(=O)N8CC9=C(C8=C7)N=C1C=CC(=CC1=C9CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)(COCCOCC(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=C(C1=C2)N=C1C=CC(=CC1=C3CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)COCCOCC(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=C(C1=C2)N=C1C=CC(=CC1=C3CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)OC(=O)N1CCC(CC1)N1CCCCC1	SELCJVNOEBVTAC-UHFFFAOYSA-N	No	10	3046.364	0
129849052	indolyl lactate			C11H11NO3	CC(C(=O)OC1=CC2=CC=CC=C2N1)O	AQVNUWSWDQXOBK-UHFFFAOYSA-N	No	1.9	205.074	0
9936746	202590-98-5	D10911		C25H22ClN5O2S	CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C	GNMUEVRJHCWKTO-FQEVSTJZSA-N	No	4.5	491.118	0
71600087	Mivebresib			C22H19F2N3O4S	CCS(=O)(=O)NC1=CC(=C(C=C1)OC2=C(C=C(C=C2)F)F)C3=CN(C(=O)C4=C3C=CN4)C	RDONXGFGWSSFMY-UHFFFAOYSA-N	No	2.9	459.106	0
21226529	Dimethylglycine betaine			C7H16NO2+	CC(C)(C(=O)O)[N+](C)(C)C	OMEQVEUEQOCEHZ-UHFFFAOYSA-O	No	0.5	146.118	1
69509	Dracorhodin			C17H14O3	CC1=C(C2=CC=C(OC2=CC1=O)C3=CC=CC=C3)OC	UCZJPQIEFFTIEV-UHFFFAOYSA-N	No	2.7	266.094	0
74787691	dracorhodin perchlorate			C17H15ClO7	CC1=C(C=C2C(=C1OC)C=CC(=[O+]2)C3=CC=CC=C3)O.[O-]Cl(=O)(=O)=O	KRTYZFUODYMZPG-UHFFFAOYSA-N	Yes	NA	366.051	0
363209	Demethyleneberberine			C19H18NO4+	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)OC	HVTCKKMWZDDWOY-UHFFFAOYSA-O	No	3.1	324.124	1
9847922	Plantainoside B			C23H26O11	C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O	BBKABLKRAVQMPE-FOXCETOMSA-N	No	1.1	478.148	0
159999	Crebanine			C20H21NO4	CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3	UVDQDNQWGQFIAO-UHFFFAOYSA-N	No	3.2	339.147	0
54682461	Tipranavir	D08605	HMDB0015067	C31H33F3N2O5S	CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4	SUJUHGSWHZTSEU-FYBSXPHGSA-N	No	7	602.206	0
3048188	D 242			C24H24ClN3O2S	C1CN(CCC1OC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4)CC5=CC=CC=C5.Cl	IPFWZCRVLSENQG-UHFFFAOYSA-N	Yes	NA	453.128	0
6096207	cucurbit[7]uril			C42H42N28O14	C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O	ZDOBFUIMGBWEAB-UHFFFAOYSA-N	No	-8	1162.344	0
118984457	Oblimersen sodium			C172H204N62Na17O91P17S17	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)([O-])OC3CC(OC3COP(=S)([O-])OC4CC(OC4COP(=S)([O-])OC5CC(OC5COP(=S)([O-])OC6CC(OC6COP(=S)([O-])OC7CC(OC7COP(=S)([O-])OC8CC(OC8COP(=S)([O-])OC9CC(OC9COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	IBXPAFBDJCXCDW-MHFPCNPESA-A	Yes	NA	6055.233	0
70674853	UNII-K9SP3L3YQP			C31H34F7NO3	CC1C(OC(=O)N1CC2=C(CCC(C2)(C)C)C3=CC(=C(C=C3OC)F)C(C)C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F	GBHPDJQHZADVAA-SOKVYYICSA-N	No	8.2	601.243	0
135445728	GDP-Man			C16H25N5NaO16P2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N.[Na]	XHHMWQPKNONDQU-UHFFFAOYSA-N	Yes	NA	628.067	0
6451798	Trilobatin			C21H24O10	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O	GSTCPEBQYSOEHV-QNDFHXLGSA-N	No	1.2	436.137	0
3052762	Prucalopride	D09205		C18H26ClN3O3	COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)N)Cl	ZPMNHBXQOOVQJL-UHFFFAOYSA-N	No	2	367.166	0
10057607	iptakalim			C9H21N	CC(C)C(C)(C)NC(C)C	RGWFHCMKBAMWDX-UHFFFAOYSA-N	No	2.5	143.167	0
68591	Toltrazuril	D06187		C18H14F3N3O4S	CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F	OCINXEZVIIVXFU-UHFFFAOYSA-N	No	4.4	425.066	0
24737642	LCL161			C26H33FN4O3S	CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C3=NC(=CS3)C(=O)C4=CC=C(C=C4)F)NC	UFPFGVNKHCLJJO-SSKFGXFMSA-N	No	4.3	500.226	0
24759836	UNII-Q8BX693UK2			C24H26FNO5	C1CC1C2=CC=C(C=C2)CC3=CN(C4=C3C(=CC=C4)F)C5C(C(C(C(O5)CO)O)O)O	PXRGAWZIQZMHTH-PFKOEMKTSA-N	No	2.7	427.18	0
18761122	DMEAN			C18H17N3O	CC(=C(C#N)C#N)C1=CC2=C(C=C1)C=C(C=C2)N(C)CCO	XNRULZQPCJXTMC-UHFFFAOYSA-N	No	3.3	291.137	0
25102841	VEL-0230			C14H24NNaO5	CC(C)CC(COCC(C)C)NC(=O)C1C(O1)C(=O)[O-].[Na+]	SGAKODIXAHVUKL-LFELFHSZSA-M	Yes	NA	309.155	0
14525327	MOGROL			C30H52O4	CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(C3(C2CC=C4C3CCC(C4(C)C)O)C)O)C)C	JLYBBRAAICDTIS-AYEHCKLZSA-N	No	5.4	476.387	0
10417462	Ligustroflavone			C33H40O18	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O	NULBHTHMVOCGOE-ZBCCAYPVSA-N	No	-1.9	724.221	0
48229	Talniflumate	D02701		C21H13F3N2O4	C1=CC=C2C(=C1)C(OC2=O)OC(=O)C3=C(N=CC=C3)NC4=CC=CC(=C4)C(F)(F)F	ANMLJLFWUCQGKZ-UHFFFAOYSA-N	No	5.3	414.083	0
23681451	FOSINOPRIL SODIUM			C30H45NNaO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3.[Na+]	TVTJZMHAIQQZTL-HREVRLCXSA-M	Yes	NA	585.283	0
57928403	Peficitinib	D10653		C18H22N4O2	C1C2CC3CC(C2)(CC1C3NC4=C5C=CNC5=NC=C4C(=O)N)O	DREIJXJRTLTGJC-JQCLMNFQSA-N	No	1.9	326.174	0
15056832	Campesteryl ferulate			C38H56O4	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C	SWIWTAJTJOYCTB-NMYXBGBTSA-N	No	11.1	576.418	0
100439	18637-83-7			C8H6N4O2	C1=CN(C=N1)C(=O)C(=O)N2C=CN=C2	ONRNRVLJHFFBJG-UHFFFAOYSA-N	No	0	190.049	0
9800271	5-HYDROXYLANSOPRAZOLE		"HMDB0014008;HMDB0060971"	C16H14F3N3O3S	CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)O)OCC(F)(F)F	IDCLTMRSSAXUNY-UHFFFAOYSA-N	No	2.7	385.071	0
3084979	Momilactone B			C20H26O4	CC1(CCC2C(=CC3C4C25CCC(C4(C(=O)O3)C)(OC5)O)C1)C=C	SONPFFIKLYCKOY-WXVXRDCTSA-N	No	2.6	330.183	0
91809656	MM-398			C45H60N4O41S8	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7.C(C1C(C(C(C(O1)OC2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O	PMZSPINGJVBHAT-DJBCQDJXSA-N	Yes	NA	1568.05	0
21864422	hydrochloride trihydrate			ClH7O3	O.O.O.Cl	CUGZEDSDRBMZMY-UHFFFAOYSA-N	Yes	NA	90.008	0
478626	Balanocarpol			C28H22O7	C1=CC(=CC=C1C2C(C3=CC(=CC4=C3C(C(O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C26)O)O)O)O)O	LHUHHURKGTUZHU-QZQBRAAYSA-N	No	3.8	470.137	0
73800070	Ampelopsin H			C56H42O12	C1=CC(=CC=C1C2C3C(C(C4=C(C=C5C(=C34)C(C(O5)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)O)C8=CC=C(C=C8)O)C9=C1C(C(OC1=CC(=C29)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O	HEIKOEZNFLUAEJ-UHFFFAOYSA-N	No	9.1	906.268	0
10282265	AMG-487 S-Enantiomer			C32H28F3N5O4	CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F	WQTKNBPCJKRYPA-UHFFFAOYSA-N	No	5.2	603.209	0
44546671	Peroxy Orange 1			C32H32BNO5	B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4(C5=CC=CC=C5C(=O)O4)C6=C(O3)C7=C8C(=C6)CCCN8CCC7	KNTNXZHHCPNNGB-UHFFFAOYSA-N	No	NA	521.237	0
35864	ANTHRACENECARBOXALDEHYDE			C15H10O	C1=CC=C2C=C3C(=CC2=C1)C=CC=C3C=O	XJDFBLQCLSBCGQ-UHFFFAOYSA-N	No	3.8	206.073	0
81530	Ethyl 2-cyanoacrylate			C6H7NO2	CCOC(=O)C(=C)C#N	FGBJXOREULPLGL-UHFFFAOYSA-N	No	1	125.048	0
6850763	Capsicum extract			C59H85NO5	CC1CC(C(C1C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)C)C)C)C)(C)C)O.CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	VQCVFSGYGXODEY-HOUICHEDSA-N	Yes	NA	887.643	0
61184	Isopropyl butyrate		HMDB0039619	C7H14O2	CCCC(=O)OC(C)C	FFOPEPMHKILNIT-UHFFFAOYSA-N	No	1.7	130.099	0
10220	(R,S)-Isocorypalmine			C20H23NO4	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC	KDFKJOFJHSVROC-UHFFFAOYSA-N	No	2.9	341.163	0
6438981	Tussilagone			C23H34O5	CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C	CFUPNMDNSQIWBB-ACCKDKKQSA-N	No	4.1	390.241	0
102020809	Diacetyl-L-tartaric Anhydride			C8H8O7	CC(=O)C1(C(=O)OC(=O)C1(C(=O)C)O)O	KGCYYMUHGZTDQN-YUMQZZPRSA-N	No	-1	216.027	0
10418715	CHEMBL3401468			C55H80N14O11	CC(C)CC(C(CC(=O)NC(CC(C)C)C(=O)N)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)N	KOHYJMBRYCXNMR-ICRHTFBISA-N	No	1	1112.613	0
16765334	(4-aminopiperidin-1-yl)acetic acid			C7H14N2O2	C1CN(CCC1N)CC(=O)O	FCQHYITXTSIWDB-UHFFFAOYSA-N	No	-3.7	158.106	0
33775	NORFLURAZON	C18874		C12H9ClF3N3O	CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl	NVGOPFQZYCNLDU-UHFFFAOYSA-N	No	2.3	303.039	0
5280633	Neochlorogenic acid	C17147		C16H18O9	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	CWVRJTMFETXNAD-NXLLHMKUSA-N	No	-0.4	354.095	0
208910	Firocoxib	"D03712;C18363"		C17H20O5S	CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C	FULAPETWGIGNMT-UHFFFAOYSA-N	No	2.2	336.103	0
10047220	Celecoxib Carboxylic Acid		HMDB0060571	C17H12F3N3O4S	C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)C(=O)O	WTHNOVFEXONZMI-UHFFFAOYSA-N	No	2.6	411.05	0
11180808	MK-0812			C24H34F3N3O3	CC(C)C1(CCC(C1)NC2CCOCC2OC)C(=O)N3CCC4=NC=C(C=C4C3)C(F)(F)F	MTMDXAIUENDNDL-RJSMDTJLSA-N	No	2.7	469.255	0
86280430	N-(4-Fluorophenyl)-N-(1-phenethylpiperidin-4-yl)butyramide			C23H29FN2O	CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F	QZFMCYUBPSLOBP-UHFFFAOYSA-N	No	4.5	368.226	0
87650390	SCHEMBL4317220			C10H15N3O2	C1=CC(=CN=C1)C(CCCNCN=O)O	GDPDBUUDTMHWDV-UHFFFAOYSA-N	No	-0.3	209.116	0
5316673	Afzelin	C16911		C21H20O10	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O	SOSLMHZOJATCCP-AEIZVZFYSA-N	No	1.2	432.106	0
11953828	Flavonol 3-O-D-glucoside	C03946		C21H20O8	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC4C(C(C(C(O4)CO)O)O)O	XUDNWQSXPROHLK-OACYRQNASA-N	No	1.2	400.116	0
5311006	acea			C22H36ClNO	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCl	SCJNCDSAIRBRIA-DOFZRALJSA-N	No	6.6	365.249	0
130173	17(R)-HDoHE			C22H32O3	CCC=CCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)O	SWTYBBUBEPPYCX-UHFFFAOYSA-N	No	5.1	344.235	0
6396	TETRAMETHYLSILANE		HMDB0094690	C4H12Si	C[Si](C)(C)C	CZDYPVPMEAXLPK-UHFFFAOYSA-N	No	NA	88.071	0
16007240	Gypenoside XLIX			C52H86O21	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O	AFEVCSJFNQWWDF-AZFNEDKCSA-N	No	0.4	1046.566	0
9969573	Spirotetramat	C18807		C21H27NO5	CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C	CLSVJBIHYWPGQY-UHFFFAOYSA-N	No	3.2	373.189	0
76283707	PCO371			C29H32F3N5O6S	CC1=CC(=CC(=C1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)C4=CC=C(C=C4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C	LDZJFVOUPUFOHX-UHFFFAOYSA-N	No	3.7	635.203	0
66575323	SCHEMBL13555998			C34H36FN5O7	CC(C)C(C(=O)NC1CC2=CC3=C(C=C2)OC4C3(C5=C(N4)C=CC(=C5)F)C6=C(N=C(O6)C(NC1=O)C(C)(C)C)C7=NC(=CO7)CO)O	ASKSNRMVOUTNLC-UQGRYWQXSA-N	No	3.8	645.26	0
6537099	Aurone			C15H10O2	C1=CC=C(C=C1)C=C2C(=O)C3=CC=CC=C3O2	OMUOMODZGKSORV-UVTDQMKNSA-N	No	3.6	222.068	0
53387035	Pradigastat	D10664		C25H24F3N3O2	C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)C3=NC=C(C=C3)NC4=CN=C(C=C4)C(F)(F)F	GXALXAKNHIROPE-UHFFFAOYSA-N	No	5.7	455.182	0
41491	ADOSTEROL			C27H45IO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=C3CCC(C4)O)CI)C	QJHZPCLORSPENH-WJXGYAGSSA-N	No	8.8	512.252	0
185914	Dihydroresveratrol	C10255		C14H14O3	C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O	HITJFUSPLYBJPE-UHFFFAOYSA-N	No	3.1	230.094	0
483477	Brincidofovir	D10547		C27H52N3O7P	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CN1C=CC(=NC1=O)N)CO)O	WXJFKKQWPMNTIM-VWLOTQADSA-N	No	4.9	561.354	0
124219523	Qtern			C39H50ClN3O8	CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl.C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	WFWDTDGSGQMZNG-FYXSWFGBSA-N	Yes	NA	723.329	0
6918502	Beloranib			C29H41NO6	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC4=CC=C(C=C4)OCCN(C)C)OC)C	ZEZFKUBILQRZCK-MJSCXXSSSA-N	No	4.4	499.293	0
28235	A 1414			C18H29BrN2O	CCCCN(CCCC)CC(=O)NC1=C(C=C(C=C1C)Br)C	XOHBSQBYIWTWOQ-UHFFFAOYSA-N	No	5.1	368.146	0
16123469	Glycerophospho-N-Oleoyl Ethanolamine			C23H46NO7P	CCCCCCCCC=CCCCCCCCC(=O)NCCOP(=O)(O)OCC(CO)O	VBNXVCGZJCGEKO-KTKRTIGZSA-N	No	4.5	479.301	0
446738	GW 6471			C35H36F3N3O4	CCC(=O)NCC(CC1=CC=C(C=C1)OCCC2=C(OC(=N2)C3=CC=CC=C3)C)NC(=CC(=O)C4=CC=C(C=C4)C(F)(F)F)C	TYEFSRMOUXWTDN-DYQICHDWSA-N	No	7.9	619.266	0
641785	Cardamonin		HMDB0132913	C16H14O4	COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O	NYSZJNUIVUBQMM-BQYQJAHWSA-N	No	3.5	270.089	0
154102	1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one			C16H14O4	COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O	NYSZJNUIVUBQMM-UHFFFAOYSA-N	No	3.5	270.089	0
135788037	109434-41-5			C10H7N3	C1=CN=C2C3=CC=NC3=CC=C2N1	RMIFGSLDMMIENP-UHFFFAOYSA-N	No	0.6	169.064	0
44599207	Siponimod			C29H35F3N2O3	CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O	KIHYPELVXPAIDH-HNSNBQBZSA-N	No	4.8	516.26	0
11220670	arachidin-1		HMDB0128989	C19H20O4	CC(C)C=CC1=C(C=C(C=C1O)C=CC2=CC(=C(C=C2)O)O)O	YOWZUITYQFPEGQ-JLVHPEPXSA-N	No	4.5	312.136	0
11741	3,3'-Sulfonyldianiline			C12H12N2O2S	C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N	LJGHYPLBDBRCRZ-UHFFFAOYSA-N	No	1	248.062	0
9842299	4'-Hydroxy Aceclofenac			C16H13Cl2NO5	C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl	BTDFYMBLEDMWOK-UHFFFAOYSA-N	No	3.6	369.017	0
10205	Plumbagin	C10387		C11H8O3	CC1=CC(=O)C2=C(C1=O)C=CC=C2O	VCMMXZQDRFWYSE-UHFFFAOYSA-N	No	2.3	188.047	0
10062737	L-Methionine (R)-S-oxide	C15998		C5H11NO3S	CS(=O)CCC(C(=O)O)N	QEFRNWWLZKMPFJ-ZXPFJRLXSA-N	No	-4.1	165.046	0
3055	Difenidol	"C06961;D03858"	HMDB0015361	C21H27NO	C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O	OGAKLTJNUQRZJU-UHFFFAOYSA-N	No	4.2	309.209	0
12225304	Thieno[2,3-d]pyrimidine			C6H4N2S	C1=CSC2=NC=NC=C21	DDWBRNXDKNIQDY-UHFFFAOYSA-N	No	1.6	136.01	0
21897015	diaminochlorotriazine			C3H4ClN5	C1(=C(N=NN=C1Cl)N)N	YBGBJEGPLMRYPL-UHFFFAOYSA-N	No	-0.8	145.016	0
205070	SA 64			C20H26N2O	CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)C2=CC=CC=C2	PWSKHEAQXAECID-UHFFFAOYSA-N	No	4.1	310.205	0
57529	Sa 50			C19H36N2O5	CC[N+](C)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2.[N+](=O)([O-])[O-]	TUUXCKFDIWXPKT-UHFFFAOYSA-N	Yes	NA	372.262	0
129711893	mannose pyruvate			C9H14O9	CC(=O)C(=O)OC1(C(C(C(C(O1)CO)O)O)O)O	RIFUIRZZVCMZPC-RQYWWVFRSA-N	No	-2.4	266.064	0
25195667	Opiorphin		HMDB0059792	C29H48N12O8	C1=CC=C(C=C1)CC(C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)N	TWWFCOBVAKAKIT-SXYSDOLCSA-N	No	-7	692.372	0
10986305	5-formylcytosine			C5H5N3O2	C1=NC(=O)NC(=C1C=O)N	FHSISDGOVSHJRW-UHFFFAOYSA-N	No	-1	139.038	0
77213	3650-93-9			C5H5N3O3	C1=NC(=O)NC(=C1C(=O)O)N	BLQMCTXZEMGOJM-UHFFFAOYSA-N	No	-0.9	155.033	0
91520	Catalpol			C15H22O10	C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O	LHDWRKICQLTVDL-PZYDOOQISA-N	No	-3.2	362.121	0
72936	Sophoraflavanone G			C25H28O6	CC(=CCC(CC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)O)C(=C)C)C	XRYVAQQLDYTHCL-CMJOXMDJSA-N	No	5.8	424.189	0
6433090	Imidafenacin	D06273		C20H21N3O	CC1=NC=CN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N	SQKXYSGRELMAAU-UHFFFAOYSA-N	No	2.7	319.168	0
9837124	Ferrous bisglycinate			C4H8FeN2O4	C(C(=O)[O-])N.C(C(=O)[O-])N.[Fe+2]	GIPOFCXYHMWROH-UHFFFAOYSA-L	Yes	NA	203.983	0
88881	5,7-Dimethoxyflavone	C10029	HMDB0036620	C17H14O4	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC	JRFZSUMZAUHNSL-UHFFFAOYSA-N	No	2.2	282.089	0
168460	Ethylene-norbornene polymer			C9H14	C=C.C1CC2CC1C=C2	SFFFIHNOEGSAIH-UHFFFAOYSA-N	Yes	NA	122.11	0
10352	Bicyclo[2.2.1]hept-2-ene			C7H10	C1CC2CC1C=C2	JFNLZVQOOSMTJK-UHFFFAOYSA-N	No	2.4	94.078	0
9796590	Orteronel	D10146		C18H17N3O2	CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O	OZPFIJIOIVJZMN-SFHVURJKSA-N	No	1.3	307.132	0
53394052	JMV3002			C35H34N6O3	COC1=CC(=C(C=C1)CN2C(=NN=C2C(CC3=CNC4=CC=CC=C43)NC(=O)C5=CC=CC=N5)CCC6=CC=CC=C6)OC	UMGBPWZCCHVQAY-UHFFFAOYSA-N	No	5.4	586.269	0
3008868	Dieckol			C36H22O18	C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O	DRZQFGYIIYNNEC-UHFFFAOYSA-N	No	4.9	742.081	0
444262	4651-67-6			C24H38O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C	DXOCDBGWDZAYRQ-AURDAFMXSA-N	No	4.6	390.277	0
11434515	Aclidinium			C26H30NO4S2+	C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5	ASMXXROZKSBQIH-VITNCHFBSA-N	No	4.7	484.162	1
11519741	Aclidinium bromide	D08837		C26H30BrNO4S2	C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5.[Br-]	XLAKJQPTOJHYDR-QTQXQZBYSA-M	Yes	NA	563.08	0
91618023	Bicyclomycin benzoate			C19H22N2O8	CC(COC(=O)C1=CC=CC=C1)(C(C23C(=O)NC(C(=C)CCO2)(C(=O)N3)O)O)O	YYGLCPHONATYBU-FZDIXFNVSA-N	No	-0.7	406.138	0
27115	TA 11			C20H22N4O2	CCN(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C(=O)C3=CC(=CC=C3)N	KAGVBQLLHQIJRM-UHFFFAOYSA-N	No	2.9	350.174	0
16202704	CHEMBL224752			C21H18N2O2	CC1(C2CCC3(C=C(C(=O)C=C3C2(C=C(C1=O)C#N)C)C#N)C#C)C	ISZIRXMFUSQQOS-NDXORKPFSA-N	No	3.2	330.137	0
148312	4-(Chloromethyl)phenyl acetate			C9H9ClO2	CC(=O)OC1=CC=C(C=C1)CCl	OKRCXSCDWKJWSW-UHFFFAOYSA-N	No	2.1	184.029	0
5482101	Geraldol			C16H12O6	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O	WRFQRUBJBPLPAM-UHFFFAOYSA-N	No	2.3	300.063	0
15983988	TRELAGLIPTIN	D10178		C18H20FN5O2	CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCCC(C3)N	IWYJYHUNXVAVAA-OAHLLOKOSA-N	No	0.7	357.16	0
2734178	174501-65-6			C8H15BF4N2	[B-](F)(F)(F)F.CCCCN1C=C[N+](=C1)C	LSBXQLQATZTAPE-UHFFFAOYSA-N	Yes	NA	226.126	0
6440554	gamma-cyhalothrin			C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C	ZXQYGBMAQZUVMI-GCMPRSNUSA-N	No	6.1	449.101	0
487101	Delafloxacin	D09330		C18H12ClF3N4O4	C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=NC(=C(C=C4F)F)N)F)O	DYDCPNMLZGFQTM-UHFFFAOYSA-N	No	2.7	440.05	0
46848915	TAK-063			C23H17FN6O2	COC1=CN(N=C(C1=O)C2=CC=NN2C3=CC=CC=C3)C4=C(C=C(C=C4)N5C=CC=N5)F	KVHRYLNQDWXAGI-UHFFFAOYSA-N	No	3.8	428.14	0
70675849	S0859			C29H24ClN3O3S	CC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC#N)C(=O)C4=CC=CC=C4Cl	ITDBPOSLOROLMT-UHFFFAOYSA-N	No	6	529.123	0
10123561	Hexa-His			C36H44N18O7	C1=C(NC=N1)CC(C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC5=CN=CN5)C(=O)NC(CC6=CN=CN6)C(=O)O)N	XSYUPRQVAHJETO-WPMUBMLPSA-N	No	-5.7	840.364	0
131536	Fosamprenavir	D02497	HMDB0015416	C25H36N3O9PS	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)OP(=O)(O)O)S(=O)(=O)C3=CC=C(C=C3)N	MLBVMOWEQCZNCC-OEMFJLHTSA-N	No	1.8	585.191	0
23649245	Pavinetant			C26H25N3O3S	CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)C	QYTBBBAHNIWFOD-NRFANRHFSA-N	No	5.1	459.162	0
14547	2,2'-Dipyridylamine			C10H9N3	C1=CC=NC(=C1)NC2=CC=CC=N2	HMMPCBAWTWYFLR-UHFFFAOYSA-N	No	2	171.08	0
137184509	vanadyl quercetin			C15H8O8V	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)[C-]=C([C-]=C3O)O)O)O)O.O=[V+2]	URTQCZHGSLJTGT-UHFFFAOYSA-N	Yes	NA	366.966	0
2946601	664993-53-7			C25H26N2O5	COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CO4	ZJZWZIXSGNFWQQ-UHFFFAOYSA-N	No	3.5	434.184	0
2734161	1-Butyl-3-methylimidazolium chloride			C8H15ClN2	CCCCN1C=C[N+](=C1)C.[Cl-]	FHDQNOXQSTVAIC-UHFFFAOYSA-M	Yes	NA	174.092	0
5281788	Plantamajoside	C10485		C29H36O16	C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	KFEFLPDKISUVNR-QJEHNBJNSA-N	No	-1	640.2	0
78357808	HG-9-91-01			C32H37N7O3	CC1=C(C(=CC=C1)C)NC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC=NC(=C3)NC4=CC=C(C=C4)N5CCN(CC5)C	UYUHRKLITDJEHB-UHFFFAOYSA-N	No	5.3	567.296	0
10942198	pGlu-Leu-Asn-Phe-Thr-Pro-Asn-Trp-Gly-Thr-NH2			C54H74N14O15	CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(C(C)O)C(=O)N)NC(=O)C5CCC(=O)N5	CBCYLWRKHYMJDA-KGFCHOLISA-N	No	-3.4	1158.546	0
3086191	D-Glucosaminide	"C00734;C06023"		C18H35N3O13	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)O)CO)CO)N)O)O)O	RQFQJYYMBWVMQG-IXDPLRRUSA-N	No	-7.6	501.217	0
91663289	PT-2399			C17H10F5NO4S	C1C2=C(C=CC(=C2C(C1(F)F)O)S(=O)(=O)C(F)F)OC3=CC(=CC(=C3)C#N)F	MXUSGDMIHGLCNC-HNNXBMFYSA-N	No	3.3	419.025	0
68488178	Acebilustat			C29H27N3O4	C1C2CN(C1CN2CC3=CC=C(C=C3)OC4=CC=C(C=C4)C5=NC=CO5)CC6=CC=C(C=C6)C(=O)O	GERJIEKMNDGSCS-DQEYMECFSA-N	No	2.2	481.2	0
13852	4-Butyrothiolactone		HMDB0031253	C4H6OS	C1CC(=O)SC1	KMSNYNIWEORQDJ-UHFFFAOYSA-N	No	0.7	102.014	0
6246154	Coronaric acid		HMDB0004701	C18H32O3	CCCCCC=CCC1C(O1)CCCCCCCC(=O)O	FBUKMFOXMZRGRB-YFHOEESVSA-N	No	5.6	296.235	0
3124834	Naphthofluorescein			C28H16O5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C5=C(C=C4)C=C(C=C5)O)OC6=C3C=CC7=C6C=CC(=C7)O	IXQIUDNVFVTQLJ-UHFFFAOYSA-N	No	5.9	432.1	0
11537623	CHEMBL393911			C21H25N3O2	CC1(CC(=O)N(C(=N1)N)C)CCC2=CC=CC(=C2)C3=CC(=CC=C3)OC	VDFBMQAUECXNKR-UHFFFAOYSA-N	No	2.7	351.195	0
16133232	Thrombin Receptor Activator			C81H118N20O23	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCC(=O)O)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CO)N	OXHYRVSBKWIFES-UHFFFAOYSA-N	No	-7.4	1738.868	0
101733910	INCA-1			C20H13ClO6	CC(=O)C(C1=C(C(=O)C(=O)C2=C1OC(=C2)C(=O)C3=CC=CC=C3)Cl)C(=O)C	LREFENZASXOHML-UHFFFAOYSA-N	No	2.2	384.04	0
129661122	5-aminoimidazole-4-carboxyamide			C5H8N4O	C1=NC(=C(N1)CC(=O)N)N	WSHXBGRBNQNJKA-UHFFFAOYSA-N	No	-1.4	140.07	0
13544015	U 47700			C16H22Cl2N2O	CN(C)C1CCCCC1N(C)C(=O)C2=CC(=C(C=C2)Cl)Cl	JGPNMZWFVRQNGU-UHFFFAOYSA-N	No	4	328.111	0
5748525	Hydrocodone/acetaminophen	D00846		C30H36N2O11	CC(=O)NC1=CC=C(C=C1)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4.C(C(C(=O)O)O)(C(=O)O)O	GQIVTWIJJVAWQR-DANDVKJOSA-N	Yes	NA	600.232	0
101746	Sesamolin			C20H18O7	C1C2C(COC2OC3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	ZZMNWJVJUKMZJY-AFHBHXEDSA-N	No	3	370.105	0
5282448	Fondaparinux		HMDB0014709	C31H53N3O49S8	COC1C(C(C(C(O1)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O	KANJSNBRCNMZMV-ABRZTLGGSA-N	No	-14.7	1506.951	0
11497983	Barasertib			C26H31FN7O6P	CCN(CCCOC1=CC2=C(C=C1)C(=NC=N2)NC3=NNC(=C3)CC(=O)NC4=CC(=CC=C4)F)CCOP(=O)(O)O	GBJVVSCPOBPEIT-UHFFFAOYSA-N	No	-0.4	587.206	0
6918548	Lonaprisan	D10016		C28H29F5O3	CC(=O)C1=CC=C(C=C1)C2CC3(C(CCC3(C(C(F)(F)F)(F)F)O)C4C2=C5CCC(=O)C=C5CC4)C	VHZPUDNSVGRVMB-RXDLHWJPSA-N	No	4.5	508.204	0
11542188	Monomethyl auristatin E			C39H67N5O7	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC	DASWEROEPLKSEI-UIJRFTGLSA-N	No	4.1	717.504	0
11498622	Auristatin E			C40H69N5O7	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	WOWDZACBATWTAU-FEFUEGSOSA-N	No	4.5	731.52	0
129703790	sialic acid thiol			C11H19NO9S	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)OS)O)O	MMRITPGIXCPLCB-YICLWHEESA-N	No	-2.7	341.078	0
71494926	Orkambi			C48H46F2N4O8	CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O.CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C	YQCGOSZYHRVOFW-UHFFFAOYSA-N	Yes	NA	844.328	0
2762596	BADAN			C14H14BrNO	CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)CBr	ZEIHZWQYRTVVMA-UHFFFAOYSA-N	No	3.8	291.026	0
44144429	GADOTERIDOL			C17H29GdN4O7	CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]	DPNNNPAKRZOSMO-UHFFFAOYSA-K	Yes	NA	559.128	0
140458	18995-35-2			C10H13ClO	CC(C)(C)OC1=CC=C(C=C1)Cl	NEJWTQIEQDHWTR-UHFFFAOYSA-N	No	3.8	184.065	0
66577112	Bencynoate hydrochloride			C22H32ClNO3	CN1CC2CCCC(C1)C2OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O.Cl	AUKYHFFECJXLHI-HCMPJQJDSA-N	Yes	NA	393.207	0
71655972	SCHEMBL14932686			C26H32N2O5S	CC(C)CC(C(=O)NC(C(C)C)C(C1=C(C1=O)C2=CC=CC=C2)O)NS(=O)(=O)C3=CC=CC=C3	AHGUSCIGPLCZRU-XTBBCBASSA-N	No	4.5	484.203	0
91746203	JTERLNYVBOZRHI-PPBJBQABSA-N			C45H74NO8P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	JTERLNYVBOZRHI-PPBJBQABSA-N	No	10.8	787.515	0
49771843	5'-TCCATGACGTTCCTGACGTT-3'			C194H249N67O125P20	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O	VQWNELVFHZRFIB-UHFFFAOYSA-N	No	-40.5	6138.001	0
6604176	131543-23-2			C28H30N2O6S	CC1=C(C2=C3N1C(COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65.CS(=O)(=O)O	FSGCSTPOPBJYSX-VEIFNGETSA-N	Yes	NA	522.182	0
5318846	Koumine			C20H22N2O	CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C	VTLYEMHGPMGUOT-UHFFFAOYSA-N	No	2.5	306.173	0
135428074	UNII-Q5KH60X1LL			C50H62N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCC(CC7)N(C)C)O3)C	GBSDCXVMKJSZDN-AWHPPKCISA-N	No	3.3	926.431	0
7833	4-Vinylcyclohexene dioxide	C19311		C8H12O2	C1CC2C(O2)CC1C3CO3	OECTYKWYRCHAKR-UHFFFAOYSA-N	No	0.8	140.084	0
6675804	Tubacin			C41H43N3O7S	C1C(OC(OC1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6	BHUZLJOUHMBZQY-YXQOSMAKSA-N	No	6.3	721.282	0
11958147	CYSTEAMINE BITARTRATE	D10468		C6H13NO6S	C(CS)N.C(C(C(=O)O)O)(C(=O)O)O	NSKJTUFFDRENDM-ZVGUSBNCSA-N	Yes	NA	227.046	0
9948102	Pitolisant	D10749		C17H26ClNO	C1CCN(CC1)CCCOCCCC2=CC=C(C=C2)Cl	NNACHAUCXXVJSP-UHFFFAOYSA-N	No	4.3	295.17	0
613201	LASIOCARPINE			C21H33NO7	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O	QHOZSLCIKHUPSU-UHFFFAOYSA-N	No	0.5	411.226	0
16723172	Sulfoxaflor			C10H10F3N3OS	CC(C1=CN=C(C=C1)C(F)(F)F)S(=NC#N)(=O)C	ZVQOOHYFBIDMTQ-UHFFFAOYSA-N	No	2.2	277.05	0
25181547	Halauxifen			C13H9Cl2FN2O3	COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)O)Cl	KKLBEFSLWYDQFI-UHFFFAOYSA-N	No	3	329.997	0
89949	Abn-cbd			C21H30O2	CCCCCC1=CC(=CC(=C1C2C=C(CCC2C(=C)C)C)O)O	YWEZXUNAYVCODW-RBUKOAKNSA-N	No	6.5	314.225	0
134827655	Ala-Ala-Pro-Met-p-nitroanilide			C22H32N6O6S	CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N	XNTNHYLNJTWETI-USJZOSNVSA-N	No	0.1	508.21	0
18752	ASULAM	C18350		C8H10N2O4S	COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N	VGPYEHKOIGNJKV-UHFFFAOYSA-N	No	-0.3	230.036	0
11285588	DANOPREVIR			C35H46FN5O9S	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6	ZVTDLPBHTSMEJZ-JSZLBQEHSA-N	No	3.3	731.3	0
3035016	Amrubicin	D08854		C25H25NO9	CC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=CC=CC=C4C3=O)O)OC5CC(C(CO5)O)O)N	VJZITPJGSQKZMX-XDPRQOKASA-N	No	0.9	483.153	0
17751090	Mavatrep	D10370		C25H21F3N2O	CC(C)(C1=CC=CC=C1C2=CC3=C(C=C2)N=C(N3)C=CC4=CC=C(C=C4)C(F)(F)F)O	ORDHXXHTBUZRCN-NTEUORMPSA-N	No	6	422.161	0
56928085	Staphyloxanthin	C16148		C51H78O8	CCC(C)CCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC(=O)C(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)O)O)O	PDOUICUKTQRPHO-MENSNCDRSA-N	No	15.2	818.57	0
70680954	Atorvastatin acid			C66H70F2N4O10	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	BJGBAZAEWKCPHZ-MQSFZEHASA-N	Yes	NA	1116.506	0
59473233	Entospletinib			C23H21N7O	C1COCCN1C2=CC=C(C=C2)NC3=NC(=CN4C3=NC=C4)C5=CC6=C(C=C5)C=NN6	XSMSNFMDVXXHGJ-UHFFFAOYSA-N	No	3.6	411.181	0
49867936	1201902-80-8			C20H23BCl2N2O9	B1(OC(=O)CC(O1)(CC(=O)O)C(=O)O)C(CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl	YTXSYWAKVMZICI-PVCZSOGJSA-N	No	NA	516.087	0
91800105	UNII-7W03E88X74			C21H22N2O10S	C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NOC3C(C(C(C(O3)C(=O)O)O)O)O	FZFPHALYAMPZAH-UAHLBMKISA-N	No	0.9	494.1	0
759339	UNII-RA8T70956T			C13H11NO4S	C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)O	YNRKZIPFWSDERE-UHFFFAOYSA-N	No	2.1	277.041	0
129695	Naspm	C13674		C22H34N4O	C1=CC=C2C(=C1)C=CC=C2CC(=O)NCCCNCCCCNCCCN	ZUINPPQIQARTKX-UHFFFAOYSA-N	No	2	370.273	0
9549289	TWS119			C18H14N4O2	C1=CC(=CC(=C1)N)C2=CC3=C(N2)N=CN=C3OC4=CC=CC(=C4)O	VPVLEBIVXZSOMQ-UHFFFAOYSA-N	No	3.2	318.112	0
9888392	TAK-802			C26H29FN2O2	C1CN(CCC1CCC(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)CC5=CC(=CC=C5)F	RAYMNBAAUXRZHA-UHFFFAOYSA-N	No	3.6	420.221	0
97443	4-Nitrophthalonitrile			C8H3N3O2	C1=CC(=C(C=C1[N+](=O)[O-])C#N)C#N	NTZMSBAAHBICLE-UHFFFAOYSA-N	No	1.2	173.023	0
11579618	2-(Ethoxymethyl)-1h-Imidazo[4,5-C]quinolin-4-Amine			C13H14N4O	CCOCC1=NC2=C(N1)C(=NC3=CC=CC=C32)N	DEVCLHVFELRPIU-UHFFFAOYSA-N	No	1.5	242.117	0
21636215	Borapetoside			C26H34O12	CC12CC(OC(=O)C1CC3C4(C2CCC(C4(C(=O)O3)O)OC5C(C(C(C(O5)CO)O)O)O)C)C6=COC=C6	GCXIISSOWSXMCD-MZYRCUENSA-N	No	-0.3	538.205	0
10578271	Borapetoside E			C27H36O11	CC1(C2CCC=C(C2(C3CC1C(=O)O3)C)C(=O)OC)CC(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O	ZXGKLWUOGQDOTD-BZJPCTOJSA-N	No	1.2	536.226	0
25332	2-aminoadamantane			C10H17N	C1C2CC3CC1CC(C2)C3N	QZWNXXINFABALM-UHFFFAOYSA-N	No	1.7	151.136	0
25331	10523-68-9			C10H18ClN	C1C2CC3CC1CC(C2)C3N.Cl	WLDWDRZITJEWRJ-UHFFFAOYSA-N	Yes	NA	187.113	0
135602197	AC1Q4UEF			C9H16N6O4	C1CN2C(=[N+](C(C3C2(C1(O)O)NC(=N3)N)CO)[O-])N	UDKRHLHIUODMBN-PJPYAQQDSA-N	No	-5.3	272.123	0
9798666	Cryptochlorogenic acid		HMDB0030653	C16H18O9	C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O	GYFFKZTYYAFCTR-AVXJPILUSA-N	No	-0.4	354.095	0
89640	Loganic acid	C01512		C16H24O10	CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O	JNNGEAWILNVFFD-CDJYTOATSA-N	No	-1.7	376.137	0
161036	Sweroside	C17071		C16H22O9	C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)O	VSJGJMKGNMDJCI-ZASXJUAOSA-N	No	-0.9	358.126	0
3084573	Dipsacoside B			C53H86O22	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O	GFPLPBCJRRNZHM-AYFSCGOGSA-N	No	-0.3	1074.561	0
14284432	Asperosaponin VI			C47H76O18	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C	CCRXMHCQWYVXTE-UHFFFAOYSA-N	No	0.8	928.503	0
49839478	UNII-L97P2G5S38			C19H22ClN5O6S2	CS(=O)(=O)O.C1CN(NC=N1)C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl	YSNDMQDQQLSJMR-UQKRIMTDSA-N	Yes	NA	515.07	0
22227744	1,4-Benzothiazepine			C9H7NS	C1=CC=C2C(=C1)C=NC=CS2	KYVHGCKMVJDCNV-UHFFFAOYSA-N	No	1.7	161.03	0
23724988	Oxycodone hydrochloride trihydrate	D05462		C18H28ClNO7	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.O.O.O.Cl	NJSQJUCEARTFMD-IISFROEKSA-N	Yes	NA	405.155	0
102270249	H3 peptide			C80H108N22O23S2	CC(C(=NC(CCSC)C(=NC(CC(=O)O)C(=NC(CC1=CC=C(C=C1)O)C(=NC(CC2=CNC3=CC=CC=C32)C(=NC(CCC(=N)O)C(=NCC(=NC(CCC(=N)O)C(=NCC(=O)O)O)O)O)O)O)O)O)O)N=C(C(CC4=CC=C(C=C4)O)N=C(C(CC5=CC=CC=C5)N=C(CN=C(CN=C(C(CCCNC(=N)N)N=C(C(C)N=C(C(CS)N)O)O)O)O)O)O)O	KERDTOIUSSNGGS-FDUIMZOYSA-N	No	3.3	1808.74	0
5281035	PYRVINIUM	C07412	HMDB0240273	C26H28N3+	CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C	QMHSXPLYMTVAMK-UHFFFAOYSA-N	No	5.9	382.228	1
25523	TRICALCIUM SILICATE			Ca3O5Si	[O-][Si]([O-])([O-])[O-].O=[Ca].[Ca+2].[Ca+2]	BCAARMUWIRURQS-UHFFFAOYSA-N	Yes	NA	227.839	0
17799104	Tetrahydroindazole			C7H10N2	C1C2C=CC=CC2NN1	CSDFHCDNAZPVKH-UHFFFAOYSA-N	No	0.6	122.084	0
9865515	Mocetinostat	"D09641;D09643"		C23H20N6O	C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4	HRNLUBSXIHFDHP-UHFFFAOYSA-N	No	2.8	396.17	0
5362456	Desomorphine			C17H21NO2	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4	LNNWVNGFPYWNQE-GMIGKAJZSA-N	No	2.8	271.157	0
134813646	DO-264			C23H20Cl2F3N5O2S	C1CN(CCC1NC(=S)NC2=CN=CC=C2)C3=NC=CC(=C3Cl)OC4=C(C=C(C=C4)OC(F)(F)F)Cl	PIEQDBPBBQPLPL-UHFFFAOYSA-N	No	6.1	557.067	0
38411	Nonachlorobiphenyl			C12HCl9	C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	JFIMDKGRGPNPRQ-UHFFFAOYSA-N	No	8.8	463.722	0
13114440	SCHEMBL10628497			C14H8Cl4	C1=CC(=CC=C1C(=C(C2=CC=C(C=C2)Cl)Cl)Cl)Cl	NALAUFMZDQSAOJ-BUHFOSPRSA-N	No	6.3	317.935	0
14162553	Quinoside D		HMDB0039851	C47H74O18	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C	BAJBCZHVQXVBMJ-UHFFFAOYSA-N	No	2.8	926.488	0
189051	Alisol B			C30H48O4	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	GBJKHDVRXAVITG-DXYWBWDESA-N	No	4.8	472.355	0
3084460	Alisol B 23-monoacetate			C32H50O5	CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	NLOAQXKIIGTTRE-CXWFPJGHSA-N	No	5.4	514.366	0
441148	mycothiol	C06717		C17H30N2O12S	CC(=O)NC(CS)C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O	MQBCDKMPXVYCGO-MGQAWMCHSA-N	No	-5.6	486.152	0
76004	Vinyltrimethoxysilane			C5H12O3Si	CO[Si](C=C)(OC)OC	NKSJNEHGWDZZQF-UHFFFAOYSA-N	No	NA	148.056	0
24799010	Flaccidoside II			C59H96O25	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	NVSLBOBPSCMMSO-XNCQHSBTSA-N	No	-0.7	1204.624	0
83756	13822-56-5			C6H17NO3Si	CO[Si](CCCN)(OC)OC	SJECZPVISLOESU-UHFFFAOYSA-N	No	NA	179.098	0
87067127	APTMS			C6H17NO3Si	CCC[Si](OC)(OC)OCN	NJSVDVPGINTNGX-UHFFFAOYSA-N	No	NA	179.098	0
16212859	26570-48-9			C5H10O4	C=CC(=O)O.C(CO)O	FCDZZFLRLVQGEH-UHFFFAOYSA-N	Yes	NA	134.058	0
65145	Distearoyl ppg			C42H83O10P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCC	FVJZSBGHRPJMMA-UHFFFAOYSA-N	No	14.3	778.572	0
16441	PERILLALDEHYDE	C02576	HMDB0003647	C10H14O	CC(=C)C1CCC(=CC1)C=O	RUMOYJJNUMEFDD-UHFFFAOYSA-N	No	2.6	150.104	0
442768	Dalbergin	C10414		C16H12O4	COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O	AZELSOYQOIUPBZ-UHFFFAOYSA-N	No	2.7	268.074	0
5321954	Tilianin			C22H22O10	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O	NLZCOTZRUWYPTP-MIUGBVLSSA-N	No	0.3	446.121	0
168091	L-PROPARGYLGLYCINE			C5H7NO2	C#CCC(C(=O)O)N	DGYHPLMPMRKMPD-BYPYZUCNSA-N	No	-2.8	113.048	0
69156	2-Ethylnitrobenzene			C8H9NO2	CCC1=CC=CC=C1[N+](=O)[O-]	PXWYZLWEKCMTEZ-UHFFFAOYSA-N	No	2.7	151.063	0
94156	Flavan			C15H14O	C1CC2=CC=CC=C2OC1C3=CC=CC=C3	QOLIPNRNLBQTAU-UHFFFAOYSA-N	No	3.8	210.104	0
86289064	selenoneine			C9H14N3O2Se	C[N+](C)(C)C(CC1=CN=C(N1)[Se])C(=O)[O-]	FONQTPPQNMLDTP-ZETCQYMHSA-N	No	NA	276.025	0
11420256	Symplocosidin		HMDB0029175	C16H16O6	COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)O	NJHJXXLBWQXMRO-CZUORRHYSA-N	No	0.7	304.095	0
15509893	189084-61-5			C12H6Br4O	C1=CC(=C(C=C1OC2=C(C=C(C=C2)Br)Br)Br)Br	DHUMTYRHKMCVAG-UHFFFAOYSA-N	No	6.2	485.711	0
22833361	68649-42-3			C28H60O4P2S4Zn	CCCCCCCOP(=S)(OCCCCCCC)[S-].CCCCCCCOP(=S)(OCCCCCCC)[S-].[Zn+2]	ZKAQFYDDTYGBBV-UHFFFAOYSA-L	Yes	NA	714.214	0
71300626	Octenisept			C44H74Cl2N4O2	CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2.C1=CC=C(C=C1)OCCO.Cl.Cl	LOBOFOUJCFGHAP-UHFFFAOYSA-N	Yes	NA	760.519	0
18761893	20403-99-0			C14H22O4P-	CCCCC(CC)COP(=O)([O-])OC1=CC=CC=C1	UGIWGFXQNPWKPR-UHFFFAOYSA-M	No	3.8	285.126	-1
170364	Farglitazar	D04132		C34H30N2O5	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC(C(=O)O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5	ZZCHHVUQYRMYLW-HKBQPEDESA-N	No	7.8	546.215	0
9889200	Balaglitazone			C20H17N3O4S	CN1C(=NC2=CC=CC=C2C1=O)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4	IETKPTYAGKZLKY-UHFFFAOYSA-N	No	2.7	395.094	0
441891	Protodioscin	C08907		C51H84O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O	LVTJOONKWUXEFR-UEZXSUPNSA-N	No	-1.3	1048.545	0
10531958	Pterocaryoside B			C35H58O9	CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CC(C3C2(CCC3C(C)(CC=CC(C)(C)O)O)C)OC4C(C(C(CO4)O)O)O)C	SODWWCZKQRRZTG-UHTKQHGJSA-N	No	4.1	622.408	0
358901	Phyllanthin	C10746		C24H34O6	COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C=C2)OC)OC)COC	KFLQGJQSLUYUBF-WOJBJXKFSA-N	No	4.2	418.236	0
61253	Octyl gallate		HMDB0033375	C15H22O5	CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O	NRPKURNSADTHLJ-UHFFFAOYSA-N	No	3.7	282.147	0
2800647	GSK3787			C15H12ClF3N2O3S	C1=CC(=CC=C1C(=O)NCCS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)Cl	JFUIMTGOQCQTPF-UHFFFAOYSA-N	No	2.9	392.021	0
101717453	Cipadesin			C32H42O8	CCC(C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C	VJNCOPXREONOMO-JNYHCFOMSA-N	No	4.5	554.288	0
97860	6-Methoxyflavanone			C16H14O3	COC1=CC2=C(C=C1)OC(CC2=O)C3=CC=CC=C3	YURQMHCZHLMHIB-UHFFFAOYSA-N	No	3	254.094	0
11371290	CS-0777			C21H30N2O2	CC1=CC=C(C=C1)CCCC(=O)C2=CC=C(N2C)CCC(C)(CO)N	YXEQXPNSBUIRDZ-OAQYLSRUSA-N	No	2.6	342.231	0
14871	2,3-Dihydroxypropyl dodecanoate			C15H30O4	CCCCCCCCCCCC(=O)OCC(CO)O	ARIWANIATODDMH-UHFFFAOYSA-N	No	4.2	274.214	0
775364	1768-59-8			C13H13N3S	C1=CC=C(C=C1)NC(=S)NNC2=CC=CC=C2	VGIVYSWGHVFQRP-UHFFFAOYSA-N	No	3.4	243.083	0
219025	Dronedarone hydrochloride	D03914		C31H45ClN2O5S	CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC.Cl	DWKVCQXJYURSIQ-UHFFFAOYSA-N	Yes	NA	592.274	0
60834	DULOXETINE HYDROCHLORIDE	D01179		C18H20ClNOS	CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl	BFFSMCNJSOPUAY-LMOVPXPDSA-N	Yes	NA	333.095	0
2776038	perfluoro-15-crown-5			C10F20O5	C1(C(OC(C(OC(C(OC(C(OC(C(O1)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	CAKZCCWLOCDNJK-UHFFFAOYSA-N	No	6.9	579.943	0
77129	2-Methylthiazole			C4H5NS	CC1=NC=CS1	VZWOXDYRBDIHMA-UHFFFAOYSA-N	No	1.4	99.014	0
19844	Methyl vanillate		HMDB0240266	C9H10O4	COC1=C(C=CC(=C1)C(=O)OC)O	BVWTXUYLKBHMOX-UHFFFAOYSA-N	No	1.8	182.058	0
74077	1571-13-7			C8HCl4NO2	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)NC2=O	LPUUYZVKCMCHLO-UHFFFAOYSA-N	No	3.2	284.873	0
40475	52663-68-0			C12H3Cl7	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl	UDMZPLROONOSEF-UHFFFAOYSA-N	No	7.5	393.802	0
5311172	UNII-8I5L034D55			C27H42O3	CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)C2C=C(C3CC2C3(C)C)CO)OC	CFMRIVODIXTERW-BHIFYINESA-N	No	7.4	414.313	0
6931610	thiamine acetate			C12H14N4O2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)[O-]	QNGQHEBFAUOYHC-UHFFFAOYSA-N	No	1.6	278.084	0
15559699	Epoxyheptachlor			C10H5Cl7O	C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	ZXFXBSWRVIQKOD-UOFFAGTMSA-N	No	3.7	387.813	0
52918379	Eliglustat tartrate	D09894		C50H78N4O14	CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O.CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O.C(C(C(=O)O)O)(C(=O)O)O	KUBARPMUNHKBIQ-VTHUDJRQSA-N	Yes	NA	958.551	0
153976	Rostafuroxin			C23H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4(C5=COC=C5)O)O)C)O	AEAPORIZZWBIEX-DTBDINHYSA-N	No	3.3	374.246	0
13154346	6-guanidino-2-oxocaproic acid			C7H13N3O3	C(CCN=C(N)N)CC(=O)C(=O)O	OFEGDEMQQFIEPP-UHFFFAOYSA-N	No	-1.2	187.096	0
129738088	cobalt glucoheptonate			C6H13CoNaO8-	C(C(C(C(C([CH-]O)O)O)O)O)O.[O-][Co]=O.[Na+]	DWOMZXUGHRACRG-VWFNIEHNSA-N	Yes	NA	294.984	-1
6326996	H3PO2	"C05339;D02334"		H2O2P+	O[PH+]=O	GFYXELHUDBJJEV-UHFFFAOYSA-O	No	-0.7	64.979	1
14717808	aspartylhistidine		HMDB0028755	C10H14N4O5	C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CC(=O)O)N	HSPSXROIMXIJQW-UHFFFAOYSA-N	No	-4.4	270.096	0
101679299	3h-benzo(a)pyrene			C20H14	C1CC2=C3C(=C1)C=CC4=C3C(=CC5=CC=CC=C45)C=C2	OHFHDKJZFACOQR-UHFFFAOYSA-N	No	6.2	254.11	0
10687292	CYTOSPORONE B			C18H26O5	CCCCCCCC(=O)C1=C(C=C(C=C1CC(=O)OCC)O)O	UVVWQQKSNZLUQA-UHFFFAOYSA-N	No	4.6	322.178	0
5459361	sulfatide C24:1			C48H91NO11S	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	ZZQWQNAZXFNSEP-JCOQVFCVSA-N	No	14.3	889.631	0
541661	5-nitrothiazole			C3H2N2O2S	C1=C(SC=N1)[N+](=O)[O-]	VVVCJCRUFSIVHI-UHFFFAOYSA-N	No	1.1	129.984	0
49771640	N-(5-Chlorothiazol-2-yl)-2-hydroxybenzamide			C10H7ClN2O2S	C1=CC=C(C(=C1)C(=O)NC2=NC=C(S2)Cl)O	JQUDKSXFZCWBTC-UHFFFAOYSA-N	No	3.3	253.992	0
21429076	Fexinidazole Sulfone			C12H13N3O5S	CN1C(=CN=C1COC2=CC=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]	YMIAMMYJWRZXIX-UHFFFAOYSA-N	No	0.4	311.058	0
78357816	Seviteronel			C18H17F4N3O3	CC(C)C(C1=CC2=CC(=C(C=C2C=C1)OC(F)F)OC(F)F)(C3=NNN=C3)O	ZBRAJOQFSNYJMF-SFHVURJKSA-N	No	4.7	399.121	0
206644	MDV 1			C15H17N5O3	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CN=CC=C3)CCO	VHTUHGNVVZPWGO-UHFFFAOYSA-N	No	-0.3	315.133	0
471002	Ganoderic acid A			C30H44O7	CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O	DYOKDAQBNHPJFD-JNTBEZBXSA-N	No	2.2	516.309	0
38283	Cyphenothrin	"C12962;D01511"		C24H25NO3	CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C	FJDPATXIBIBRIM-UHFFFAOYSA-N	No	5.8	375.183	0
115031	Hydrazine hydrochloride			ClH5N2	NN.Cl	BIVUUOPIAYRCAP-UHFFFAOYSA-N	Yes	NA	68.014	0
115368	Perospirone			C23H30N4O2S	C1CCC2C(C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54	FBVFZWUMDDXLLG-HDICACEKSA-N	No	3.9	426.209	0
133462	80407-56-3			C21H27N9O3	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCCCN)C(=O)O	XERJQLWAFDLUGV-HNNXBMFYSA-N	No	-3.9	453.224	0
3084034	Alkali blue			C32H28N3NaO4S	CC1=C(C=CC(=C1)C(C2=CC=C(C=C2)NC3=CC=CC=C3)(C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-])O)N.[Na+]	OWKORNNCILLSEK-UHFFFAOYSA-M	Yes	NA	573.17	0
73895	1-Fluoro-2-nitrobenzene			C6H4FNO2	C1=CC=C(C(=C1)[N+](=O)[O-])F	PWKNBLFSJAVFAB-UHFFFAOYSA-N	No	1.7	141.023	0
164457	Landiolol hydrochloride	D01847		C25H40ClN3O8	CC1(OCC(O1)COC(=O)CCC2=CC=C(C=C2)OCC(CNCCNC(=O)N3CCOCC3)O)C.Cl	DLPGJHSONYLBKP-IKGOIYPNSA-N	Yes	NA	545.25	0
10948757	hydroxymatairesinol			C20H22O7	COC1=C(C=CC(=C1)CC2C(COC2=O)C(C3=CC(=C(C=C3)O)OC)O)O	UKHWOLNMBQSCLJ-BIENJYKASA-N	No	2.1	374.137	0
332427	Lariciresinol	C10646		C20H24O6	COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O	MHXCIKYXNYCMHY-AUSJPIAWSA-N	No	2.4	360.157	0
160521	Isolariciresinol			C20H24O6	COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O	OGFXBIXJCWAUCH-KPHUOKFYSA-N	No	2	360.157	0
181681	MEDIORESINOL			C21H24O7	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC	VJOBNGRIBLNUKN-BMHXQBNDSA-N	No	2.3	388.152	0
115149	Amarogentin	C09767		C29H30O13	C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4C5=CC(=CC=C5)O)O)O	DBOVHQOUSDWAPQ-WTONXPSSSA-N	No	2.4	586.169	0
10345214	Ronacaleret			C25H31F2NO4	CC(C)(CC1CC2=CC=CC=C2C1)NCC(COC3=C(C(=CC(=C3)CCC(=O)O)F)F)O	FQJISUPNMFRIFZ-HXUWFJFHSA-N	No	1.7	447.222	0
1893668	TG003			C13H15NO2S	CCN1C2=C(C=CC(=C2)OC)SC1=CC(=O)C	BGVLELSCIHASRV-QPEQYQDCSA-N	No	2.6	249.082	0
148331	Cnpla			C13H14N2O4	C1CCC(CC1)NC(=O)C#CC2=CC=C(O2)[N+](=O)[O-]	NYETVLFRZJLXIM-UHFFFAOYSA-N	No	2.9	262.095	0
21721168	Monomethyl fumarate			C5H5O4-	COC(=O)C=CC(=O)[O-]	NKHAVTQWNUWKEO-NSCUHMNNSA-M	No	1.1	129.019	-1
10069117	AUDA			C23H40N2O3	C1C2CC3CC1CC(C2)(C3)NC(=O)NCCCCCCCCCCCC(=O)O	XLGSEOAVLVTJDH-UHFFFAOYSA-N	No	5.9	392.304	0
35026233	87893-55-8			C20H28O3	CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O	VHRUMKCAEVRUBK-RCWINWELSA-N	No	5	316.204	0
16389464	N-[2-(3,4-dihydroxyphenyl)ethyl]octanamide			C16H25NO3	CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O	MGRVMTGNRVNIEL-UHFFFAOYSA-N	No	2.3	279.183	0
129691996	cis-3,4-methylene-heptanoylcarnitine			C15H27NO4	CCCCC(=C)CC(=O)C(C(C[N+](C)(C)C)O)C(=O)[O-]	NRQVHDYBISHCIT-UHFFFAOYSA-N	No	2.6	285.194	0
9823762	Revexepride			C21H32ClN3O4	CC1(CC2=C(O1)C(=CC(=C2N)Cl)C(=O)NCC3CCN(CC3O)CCCOC)C	FOUUNSGQVBGYQM-SUMWQHHRSA-N	No	2.3	425.208	0
75922	2706-91-4			C5HF11O3S	C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F	ACEKLXZRZOWKRY-UHFFFAOYSA-N	No	3	349.947	0
9553	PERFLUOROHEPTANE			C7F16	C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	LGUZHRODIJCVOC-UHFFFAOYSA-N	No	5.8	387.974	0
67820	perfluoroheptanesulfonic acid			C7HF15O3S	C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F	OYGQVDSRYXATEL-UHFFFAOYSA-N	No	4.3	449.941	0
3018355	Perfluorotridecanoic acid			C13HF25O2	C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	LVDGGZAZAYHXEY-UHFFFAOYSA-N	No	8.3	663.958	0
24492	Metaboric acid		HMDB0034769	BHO2	B(=O)O	VGTPKLINSHNZRD-UHFFFAOYSA-N	No	NA	44.007	0
13814	Raticate	C19139		C33H25N3O3	C1=CC=C(C=C1)C(=C2C3C=C(C2C4C3C(=O)NC4=O)C(C5=CC=CC=C5)(C6=CC=CC=N6)O)C7=CC=CC=N7	DNTHHIVFNQZZRD-UHFFFAOYSA-N	No	3.1	511.19	0
90613	3-Isocyanatopropyltriethoxysilane			C10H21NO4Si	CCO[Si](CCCN=C=O)(OCC)OCC	FRGPKMWIYVTFIQ-UHFFFAOYSA-N	No	NA	247.124	0
129729465	cholesterol glutamate			C32H51NO5	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(C5(CC(C4)O)OC(=O)CCC(C(=O)O5)N)C)C	DHLDVFSMPHJGAD-PXWGMGADSA-N	No	7.1	529.377	0
5281783	24393-56-4	C10476	HMDB0030762	C12H14O3	CCOC(=O)C=CC1=CC=C(C=C1)OC	DHNGCHLFKUPGPX-RMKNXTFCSA-N	No	3	206.094	0
159598	Amotosalen hydrochloride	D02924		C17H20ClNO4	CC1=CC(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)COCCN)C.Cl	MHLAMQBABOJZQW-UHFFFAOYSA-N	Yes	NA	337.108	0
129724126	cadaverine histamine			C10H23N5	C1=C(NC=N1)CCN.C(CCN)CCN	BTCYHDJMXSANNT-UHFFFAOYSA-N	Yes	NA	213.195	0
53386314	Invokamet			C28H36FN5O5S	CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.CN(C)C(=N)N=C(N)N	WLJCALZLZJOJML-FVYJGOGTSA-N	Yes	NA	573.242	0
363709	STA-21			C19H14O4	CC1CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O	ZAWXOCUFQSQDJS-UHFFFAOYSA-N	No	3.6	306.089	0
10429470	Calycopterin		HMDB0137983	C19H18O8	COC1=C(C2=C(C(=C1OC)OC)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O	PIUSRRUXGNYCSS-UHFFFAOYSA-N	No	3.1	374.1	0
73207	Xanthomicrol	C14476	HMDB0037600	C18H16O7	COC1=C(C2=C(C(=C1OC)OC)OC(=CC2=O)C3=CC=C(C=C3)O)O	SAMBWAJRKKEEOR-UHFFFAOYSA-N	No	2.9	344.09	0
24570	Trichloroarsine			AsCl3	Cl[As](Cl)Cl	OEYOHULQRFXULB-UHFFFAOYSA-N	No	NA	179.828	0
16129483	Amiselimod	D10905		C19H30F3NO3	CCCCCCCOC1=C(C=C(C=C1)CCC(CO)(CO)N)C(F)(F)F	JVCPIJKPAKAIIP-UHFFFAOYSA-N	No	3.8	377.218	0
9908268	Fingolimod phosphate			C19H34NO5P	CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N	LRFKWQGGENFBFO-UHFFFAOYSA-N	No	0.8	387.217	0
6959	2,4-Dinitrobenzenesulfonic acid			C6H4N2O7S	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O	OVOJUAKDTOOXRF-UHFFFAOYSA-N	No	0.5	247.974	0
5976	1,1-DIMETHYLHYDRAZINE	C19233		C2H8N2	CN(C)N	RHUYHJGZWVXEHW-UHFFFAOYSA-N	No	-0.5	60.069	0
543502	11-Mercaptoundecanoic acid			C11H22O2S	C(CCCCCS)CCCCC(=O)O	GWOLZNVIRIHJHB-UHFFFAOYSA-N	No	4	218.134	0
9803932	110448-33-4			C15H18ClIN2O2S	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I.Cl	KDDALCDYHZIZMH-UHFFFAOYSA-N	Yes	NA	451.982	0
193872	2-Methylbutyrylglycine		HMDB0000339	C7H13NO3	CCC(C)C(=O)NCC(=O)O	HOACIBQKYRHBOW-UHFFFAOYSA-N	No	0.5	159.09	0
9870520	Sograzepide			C28H30N6O3	CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC(=CC=C3)NC)C4=CC=CC=N4	YDZYKNJZCVIKPP-VWLOTQADSA-N	No	3.8	498.238	0
12991104	Amlodipine camsylate			C30H41ClN2O9S	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C	UXKMFEPPKJZDAR-STOWLHSFSA-N	Yes	NA	640.222	0
9848024	Neoandrographolide			C26H40O8	CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O	YGCYRQKJYWQXHG-RDNQFMDVSA-N	No	2.6	480.272	0
11624161	14-deoxyandrographolide			C20H30O4	CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)CO)O	GVRNTWSGBWPJGS-YSDSKTICSA-N	No	3.4	334.214	0
131676672	Octaarginine			C49H99N31O9	C(CC(CC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)CN=C(N)N	BGPWWNKXYDRTIT-LVXXXPDISA-N	No	-14.1	1265.824	0
11742844	n-(4-ethoxyphenyl)retinamide			C28H37NO2	CCOC1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C	GWVFTYCSIFKPEZ-FSDIUQKZSA-N	No	7.9	419.282	0
9956146	JDTic			C28H39N3O3	CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(C(C)C)NC(=O)C3CC4=C(CN3)C=C(C=C4)O	ZLVXBBHTMQJRSX-VMGNSXQWSA-N	No	4.6	465.299	0
122600	Octadecyl methacrylate			C22H42O2	CCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	HMZGPNHSPWNGEP-UHFFFAOYSA-N	No	10.5	338.318	0
9838762	Garomefrine hydrochloride	D09784		C9H14ClFN2O3S	CS(=O)(=O)NC1=CC(=C(C=C1)F)C(CN)O.Cl	NYBZUGIMUSJVGU-FVGYRXGTSA-N	Yes	NA	284.04	0
93135	Xanthorrhizol			C15H22O	CC1=C(C=C(C=C1)C(C)CCC=C(C)C)O	FKWGCEDRLNNZOZ-GFCCVEGCSA-N	No	5.1	218.167	0
10346914	Kukoamine B	C17616	HMDB0060525	C28H42N4O6	C1=CC(=C(C=C1CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC(=C(C=C2)O)O)O)O	IWRAOCFRRTWUDF-UHFFFAOYSA-N	No	1.5	530.31	0
56843277	Stresscopin			C185H307N53O50S2	CCC(C)C(C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=CC=C4)N	FCENQCVTLJEGOT-KIHVXQRMSA-N	No	-10	4136.258	0
5459798	Hercynine			C9H15N3O2	C[N+](C)(C)C(CC1=CN=CN1)C(=O)[O-]	GPPYTCRVKHULJH-QMMMGPOBSA-N	No	0.7	197.116	0
165549	Sophoridine			C15H24N2O	C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1	ZSBXGIUJOOQZMP-BHPKHCPMSA-N	No	1.6	248.189	0
3036743	Methyl D-glucopyranoside			C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-WLDMJGECSA-N	No	-2.2	194.079	0
73746259	hydroxyoctadecadienoic acid			C18H32O3	CCCCCCCCCCCCCC=CC=C(C(=O)O)O	NOCWDMQAHCQAKS-UHFFFAOYSA-N	No	7.5	296.235	0
20391236	dihydroxystearic acid			C18H36O4	CCCCCCCCCCCCCCCCC(C(=O)O)(O)O	SXNBVULTHKFMNO-UHFFFAOYSA-N	No	6.7	316.261	0
6610318	CA-074Me			C19H31N3O6	CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)OC	XGWSRLSPWIEMLQ-YTFOTSKYSA-N	No	1.2	397.221	0
6918572	Talabostat	D05989		C9H19BN2O3	B(C1CCCN1C(=O)C(C(C)C)N)(O)O	FKCMADOPPWWGNZ-YUMQZZPRSA-N	No	NA	214.149	0
69993	4-Methoxybenzyl chloride			C8H9ClO	COC1=CC=C(C=C1)CCl	MOHYOXXOKFQHDC-UHFFFAOYSA-N	No	2.4	156.034	0
135564985	Ganetespib	D10126		C20H20N4O3	CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)O)O	RVAQIUULWULRNW-UHFFFAOYSA-N	No	3.1	364.154	0
91763	Halosulfuron-methyl	C18442	HMDB0034859	C13H15ClN6O7S	CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	FMGZEUWROYGLAY-UHFFFAOYSA-N	No	1.3	434.041	0
13990016	Cladosporin			C16H20O5	CC1CCCC(O1)CC2CC3=CC(=CC(=C3C(=O)O2)O)O	WOMKDMUZNBFXKG-ZWKOPEQDSA-N	No	3.3	292.131	0
122389832	Acetylpuerarin			C33H32O15	CC(=O)OCC1C(C(C(C(O1)C2=C(C=CC3=C2OC=C(C3=O)C4=CC=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	LZYLMUTZAJLXLT-CRRVUOBJSA-N	No	2	668.174	0
11881	4-Hydroxyphthalic acid	C06680		C8H6O5	C1=CC(=C(C=C1O)C(=O)O)C(=O)O	MWRVRCAFWBBXTL-UHFFFAOYSA-N	No	1	182.022	0
20310	4-METHYLPHTHALIC ACID			C9H8O4	CC1=CC(=C(C=C1)C(=O)O)C(=O)O	CWJJAFQCTXFSTA-UHFFFAOYSA-N	No	2.3	180.042	0
122930	32703-79-0			C12H12O3	CC(C)(C)C1=CC2=C(C=C1)C(=O)OC2=O	YLJYVKLZVHWUCT-UHFFFAOYSA-N	No	3	204.079	0
12317881	Clonazolam			C17H12ClN5O2	CC1=NN=C2N1C3=C(C=C(C=C3)[N+](=O)[O-])C(=NC2)C4=CC=CC=C4Cl	XJRGLCAWBRZUFC-UHFFFAOYSA-N	No	1.6	353.068	0
71587410	Polymyxin B1 sulfate			C56H100N16O17S	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O.OS(=O)(=O)O	HFMDLUQUEXNBOP-GYMBPXIDSA-N	Yes	NA	1300.717	0
3573	hecogenin			C27H42O4	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	QOLRLLFJMZLYQJ-UHFFFAOYSA-N	No	4.8	430.308	0
363863	Maackiain		HMDB0036629	C16H12O5	C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5	HUKSJTUUSUGIDC-UHFFFAOYSA-N	No	2.5	284.068	0
91510	Maackiain	C10502		C16H12O5	C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5	HUKSJTUUSUGIDC-ZBEGNZNMSA-N	No	2.5	284.068	0
10151	Islandicin	C16796		C15H10O5	CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC=C3)O)O	FHFHNVHRVKQQHN-UHFFFAOYSA-N	No	3.3	270.053	0
76915	3383-21-9			C14H20O2	CC(C)(C)C1=CC(=O)C(=O)C(=C1)C(C)(C)C	NOUZOVBGCDDMSX-UHFFFAOYSA-N	No	3.3	220.146	0
448124	7-Keto-8-aminopelargonic acid			C9H17NO3	CC(C(=O)CCCCCC(=O)O)N	GUAHPAJOXVYFON-ZETCQYMHSA-N	No	-2.2	187.121	0
9941638	Promitil			C62H98N4O11S2	CCCCCCCCCCCCCCCCCC(=O)OCC(CSSC1=CC=C(C=C1)COC(=O)N2C3C2C4(C(C5=C(N4C3)C(=O)C(=C(C5=O)N)C)COC(=O)N)OC)OC(=O)CCCCCCCCCCCCCCCCC	LIHIIWJRSSLKKX-YCTALCSSSA-N	No	18.6	1138.667	0
68139	Comenic acid			C6H4O5	C1=C(OC=C(C1=O)O)C(=O)O	UUUICOMMFFTCHS-UHFFFAOYSA-N	No	-0.3	156.006	0
10099522	64963-01-5			C29H39N5O7	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	ZHUJMSMQIPIPTF-JMBSJVKXSA-N	No	-1.9	569.285	0
5150906	MFCD00011060			In2O3	O=[In]O[In]=O	SHTGRZNPWBITMM-UHFFFAOYSA-N	No	NA	277.793	0
24967599	cc-122	D11132		C14H14N4O3	CC1=NC2=C(C(=CC=C2)N)C(=O)N1C3CCC(=O)NC3=O	RSNPAKAFCAAMBH-UHFFFAOYSA-N	No	0	286.107	0
10695	1,2,3,5-TETRAMETHYLBENZENE			C10H14	CC1=CC(=C(C(=C1)C)C)C	BFIMMTCNYPIMRN-UHFFFAOYSA-N	No	4	134.11	0
132508177	DOX-Val			C32H38N2O12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)C(C(C)C)N)O	CTRFKYAKNRCCJB-AQXWGXSCSA-N	No	2	642.242	0
441412	propiverine hydrochloride	D01007		C23H30ClNO3	CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C.Cl	KFUJMHHNLGCTIJ-UHFFFAOYSA-N	Yes	NA	403.191	0
474473	71418-45-6			C13H19Br2N3O2	CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C[N+](C)(C)C.[Br-]	FCRPMMVPBVOKQS-UHFFFAOYSA-M	Yes	NA	408.982	0
216208	Capromorelin			C28H35N5O4	CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3=NN(C(=O)C3(C2)CC4=CC=CC=C4)C)N	KVLLHLWBPNCVNR-SKCUWOTOSA-N	No	1.1	505.269	0
6436055	Cefcapene	"D07638;C21547"		C17H19N5O6S2	CCC=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	HJJRIJDTIPFROI-NVKITGPLSA-N	No	-0.5	453.078	0
76181739	dihydroxyeicosatrienoic acid			C20H34O4	CCCCCCCCCCCCCC=CC=CC(=C(C(=O)O)O)O	AVUQWNIWFSWLIY-UHFFFAOYSA-N	No	8.1	338.246	0
3038522	Tandutinib	D06005		C31H42N6O4	CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5	UXXQOJXBIDBUAC-UHFFFAOYSA-N	No	4.6	562.327	0
10914	HEXAMETHYLCYCLOTRISILOXANE			C6H18O3Si3	C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C	HTDJPCNNEPUOOQ-UHFFFAOYSA-N	No	NA	222.056	0
10911	DODECAMETHYLCYCLOHEXASILOXANE			C12H36O6Si6	C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C	IUMSDRXLFWAGNT-UHFFFAOYSA-N	No	NA	444.113	0
11597697	Lisdexamfetamine dimesylate	D04747		C17H33N3O7S2	CC(CC1=CC=CC=C1)NC(=O)C(CCCCN)N.CS(=O)(=O)O.CS(=O)(=O)O	CETWSOHVEGTIBR-FORAGAHYSA-N	Yes	NA	455.176	0
169234	Magnolin			C23H28O7	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	MFIHSKBTNZNJIK-RZTYQLBFSA-N	No	2.9	416.184	0
14034912	Prim-O-glucosylcimifugin			C22H28O11	CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O)O	XIUVHOSBSDYXRG-UVTAEQIVSA-N	No	-0.9	468.163	0
259991	Telocinobufagin	C17072		C24H34O5	CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O	PBSOJKPTQWWJJD-ZBDZJSKLSA-N	No	2.5	402.241	0
176077	Migalastat	D10359		C6H13NO4	C1C(C(C(C(N1)CO)O)O)O	LXBIFEVIBLOUGU-DPYQTVNSSA-N	No	-2.3	163.084	0
23582412	Fevipiprant	D10631		C19H17F3N2O4S	CC1=C(C2=C(N1CC3=C(C=C(C=C3)S(=O)(=O)C)C(F)(F)F)N=CC=C2)CC(=O)O	GFPPXZDRVCSVNR-UHFFFAOYSA-N	No	2.8	426.086	0
3379	Nasalide			C24H31FO6	CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C	XSFJVAJPIHIPKU-UHFFFAOYSA-N	No	2.5	434.21	0
19519	CHLORDENE			C10H6Cl6	C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	XCJXQCUJXDUNDN-UHFFFAOYSA-N	No	4.2	337.857	0
9874248	Lapaquistat acetate	D06609		C33H41ClN2O9	CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC	CMLUGNQVANVZHY-POURPWNDSA-N	No	3.8	644.25	0
129661140	taurine lactate			C5H11NO6S	CC(C(=O)OC(CN)S(=O)(=O)O)O	OBWFMYYMMQJWGM-UHFFFAOYSA-N	No	-4.3	213.031	0
6850775	Cassia bark extract			C36H32O19	C1=CC=C(C=C1)C=CC=O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O	FRZFZTHHDHSRID-LVQJCHRMSA-N	Yes	NA	768.154	0
24951314	CAY10603			C22H30N4O6	CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCCCCC(=O)NO	WWGBHDIHIVGYLZ-UHFFFAOYSA-N	No	2.6	446.217	0
9935681	Firategrast	D06590		C27H27F2NO6	CCOCC1=CC(=C(C(=C1)OC)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=C(C=CC=C3F)F)OC	YLFZHHDVRSYTKT-NRFANRHFSA-N	No	4.6	499.181	0
60575	Ocfentanil			C22H27FN2O2	COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F	NYISTOZKVCMVEL-UHFFFAOYSA-N	No	3.6	370.206	0
1100	Sulfurous acid	C00094	"HMDB0000240;HMDB0001033;HMDB0034829"	H2O3S	OS(=O)O	LSNNMFCWUKXFEE-UHFFFAOYSA-N	No	-0.5	81.972	0
22789047	3262-64-4			C6H9NO2S	C#CCSCC(C(=O)O)N	JAKVEOCMEMGHGB-YFKPBYRVSA-N	No	-2.6	159.035	0
129674766	chitosan-4-thio-butylamidine			C23H45N5O13S	C(CCS)CC(=NC1(C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)O)CO)CO)N)O)O)CO)N	WMOVQWTWOQEDGG-KVXTTWJUSA-N	No	-7.8	631.273	0
11560787	870843-42-8			C25H26FN3O2	CC1=CN(C=N1)C2=C(C=C(C=C2)C=C3CCCN(C3=O)C(C)C4=CC=C(C=C4)F)OC	PUOAETJYKQITMO-LANLRWRYSA-N	No	4.3	419.201	0
71587581	Fumaryl diketopiperazine			C20H28N4O8	C(CCNC(=O)C=CC(=O)O)CC1C(=O)NC(C(=O)N1)CCCCNC(=O)C=CC(=O)O	BBNKIRVUCQNAQR-FETIZUMASA-N	No	-0.9	452.191	0
24752728	FPS-ZM1			C20H22ClNO	C1CCC(CC1)N(CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Cl	XDFKWGIBQMHSOH-UHFFFAOYSA-N	No	5.3	327.139	0
561372	50463-48-4			C16H16O3	C1=CC=C(C=C1)COC2=CC=C(C=C2)CCC(=O)O	QTSAUVQZNADEKS-UHFFFAOYSA-N	No	3	256.11	0
74956	Tetrahydro-2H-pyran-4-ol			C5H10O2	C1COCCC1O	LMYJGUNNJIDROI-UHFFFAOYSA-N	No	-0.1	102.068	0
135564655	Guadecitabine	D10877		C18H24N9O10P	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4CO)N5C=NC(=NC5=O)N)O	GUWXKKAWLCENJA-WGWHJZDNSA-N	No	-4.6	557.138	0
135564654	Guadecitabine sodium	D10809		C18H23N9NaO10P	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OC4CC(OC4CO)N5C=NC(=NC5=O)N)O.[Na+]	XLHBNJPXFOZFNJ-BYKQGDNKSA-M	Yes	NA	579.12	0
10027278	OSU-03012			C26H19F3N4O	C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)C4=CC(=NN4C5=CC=C(C=C5)NC(=O)CN)C(F)(F)F	YULUCECVQOCQFQ-UHFFFAOYSA-N	No	5.2	460.151	0
11857239	Narlaprevir	D09644		C36H61N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C	RICZEKWVNZFTNZ-LFGITCQGSA-N	No	5.4	707.429	0
10778285	188413-98-1			C11H12N2O6	C#CC1(C(C(OC1N2C=CC(=O)NC2=O)CO)O)O	KPLKOOBPQQYUTM-PNHWDRBUSA-N	No	-2.4	268.07	0
6918314	Vilazodone	D09698	HMDB0015637	C26H27N5O2	C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N	SGEGOXDYSFKCPT-UHFFFAOYSA-N	No	4	441.216	0
11601669	Cannabidivarin	C20217		C19H26O2	CCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O	REOZWEGFPHTFEI-JKSUJKDBSA-N	No	5.4	286.193	0
11250433	UNII-J3IK05CH8U			C25H25Cl2F3N4O4S	CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OS(=O)(=O)CCC(F)(F)F	AUAVZPQYSXVTLQ-UHFFFAOYSA-N	No	6.9	604.093	0
8423	3,4-Dimethoxyamphetamine			C11H17NO2	CC(CC1=CC(=C(C=C1)OC)OC)N	KAZPHAGSWZTKDW-UHFFFAOYSA-N	No	1.2	195.126	0
197139	4-(2-Aminopropyl)-2-methoxyphenol		HMDB0060748	C10H15NO2	CC(CC1=CC(=C(C=C1)O)OC)N	GPBOYXOSSQEJBH-UHFFFAOYSA-N	No	0.6	181.11	0
3081137	4-Hydroxy-3-methoxymethamphetamine			C11H17NO2	CC(CC1=CC(=C(C=C1)O)OC)NC	UVDWYWYWOMOEFX-UHFFFAOYSA-N	No	1.2	195.126	0
91255	2,3-Dimethoxyamphetamine			C11H17NO2	CC(CC1=C(C(=CC=C1)OC)OC)N	DHLWJXGSZDJWKK-UHFFFAOYSA-N	No	1.5	195.126	0
11515636	NHE-1 Inhibitor			C12H12N4O4S2	CS(=O)(=O)O.C1=CC(=C2C=C(SC2=C1)C(=O)N=C(N)N)C#N	KOLQULVVHOAMCW-UHFFFAOYSA-N	Yes	NA	340.03	0
6433110	Zoniporide			C17H16N6O	C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC=N4)C(=O)N=C(N)N	GDXBRVCQGGKXJY-UHFFFAOYSA-N	No	1.7	320.139	0
10246762	Sembragiline			C19H19FN2O3	CC(=O)NC1CC(=O)N(C1)C2=CC=C(C=C2)OCC3=CC(=CC=C3)F	VMAVCCUQTALHOB-INIZCTEOSA-N	No	1.9	342.138	0
148262	13-Methylberberine			C21H20NO4+	CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC5=C(C=C4CC3)OCO5)OC)OC	SMERZMDSMLIVHC-UHFFFAOYSA-N	No	4	350.139	1
16745346	SI-SI			C40H67ClN16O7	CCC(C)C(C(=O)N1CCN(CC1)C2=NC(=NC(=N2)NCCOCCOCCOCC#C)N3CCN(CC3)C(=O)C(C(C)CC)N4C=C(N=N4)C(CO)N)N5C=C(N=N5)C(CO)N.Cl	ACOGNPJCAUNYKJ-ORFYIMQMSA-N	Yes	NA	918.507	0
5353432	bay 11-7085			C13H15NO2S	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=CC#N	VHKZGNPOHPFPER-ONNFQVAWSA-N	No	2.7	249.082	0
9549298	873225-46-8			C28H29N5OS	C1CCN(C1)C2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5	BWZJBXAPRCVCKQ-UHFFFAOYSA-N	No	5.3	483.209	0
135440063	c-di-GMP	C16463		C20H24N10O14P2	C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C6N=C(NC7=O)N)O)OP(=O)(O1)O)O	PKFDLKSEZWEFGL-MHARETSRSA-N	No	-6.8	690.095	0
9855795	Valencene	C17277		C15H24	CC1CCC=C2C1(CC(CC2)C(=C)C)C	QEBNYNLSCGVZOH-NFAWXSAZSA-N	No	5.2	204.188	0
5719375	Akt Inhibitor IV			C31H27IN4S	CC[N+]1=C(N(C2=C1C=C(C=C2)C3=NC4=CC=CC=C4S3)C5=CC=CC=C5)C=CN(C)C6=CC=CC=C6.[I-]	NAYRELMNTQSBIN-UHFFFAOYSA-M	Yes	NA	614.1	0
5381	tazarotene	"C12531;D01132"	HMDB0014937	C21H21NO2S	CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C	OGQICQVSFDPSEI-UHFFFAOYSA-N	No	4.9	351.129	0
15359287	2,2-divinyladamantane			C14H20	C=CC1(C2CC3CC(C2)CC1C3)C=C	LLEGXONEYCCKNP-UHFFFAOYSA-N	No	5	188.157	0
3536	gw8510			C21H15N5O3S2	C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=CC3=C(NC4=C3C5=C(C=C4)N=CS5)O	CDNIYBIKHDLGMT-UHFFFAOYSA-N	No	3.6	449.062	0
56841801	Ferroquine			C23H24ClFeN3	CN(C)CC1=C(C=[C-]C1)CNC2=C3C=CC(=CC3=NC=C2)Cl.C1C=CC=[C-]1.[Fe+2]	DLYPREQTTOHKSM-UHFFFAOYSA-N	Yes	NA	433.101	0
23682848	NaOH H2O2			H3NaO3	[OH-].OO.[Na+]	CKPKEQOGKBPTSV-UHFFFAOYSA-M	Yes	NA	73.998	0
7431	Chelidonic acid	C08476		C7H4O6	C1=C(OC(=CC1=O)C(=O)O)C(=O)O	PBAYDYUZOSNJGU-UHFFFAOYSA-N	No	-0.4	184.001	0
9962675	Pyrrophenone			C49H37F2N3O5S2	C1C(CN(C1CNC(=O)C2=CC=C(C=C2)C=C3C(=O)NC(=O)S3)C(=O)C4=CC=CC=C4C(=O)C5=C(C=C(C=C5)F)F)SC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8	XSCZRVUQXBBTRO-MKNPRXRUSA-N	No	9.8	849.214	0
71446451	4-hydroxy-7-oxohept-5-enoic acid			C7H10O4	C(CC(=O)O)C(C=CC=O)O	AWMMWTOCJYFDHE-UHFFFAOYSA-N	No	-0.8	158.058	0
86556	Stearoyl lysolecithin			C26H54NO7P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	IHNKQIMGVNPMTC-UHFFFAOYSA-N	No	6.6	523.364	0
11286501	3-(1H-pyrrol-2-yl)propanoic Acid			C7H9NO2	C1=CNC(=C1)CCC(=O)O	XDNDSAQVXNZKGP-UHFFFAOYSA-N	No	0.6	139.063	0
11840927	5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL			C10H16N2O2S	C1C2C(C(S1)CCCCC=O)NC(=O)N2	ARDNWGMSCXSPBF-CIUDSAMLSA-N	No	0.3	228.093	0
513197	Isoxanthohumol			C21H22O5	CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)OC)O)C	YKGCBLWILMDSAV-UHFFFAOYSA-N	No	4.1	354.147	0
129892591	malonylhydroxybutyrylcarnitine			C18H27NO11	CC(C(=O)C(C1(C(=O)CC1=O)C)(O)O)C(C(=O)C(C(C[N+](C)(C)C)O)C(=O)[O-])(O)O	IISMBNYRHPTTKQ-UHFFFAOYSA-N	No	-1.6	433.158	0
6058	CYSTEAMINE	"C01678;D03634"	HMDB0002991	C2H7NS	C(CS)N	UFULAYFCSOUIOV-UHFFFAOYSA-N	No	-0.4	77.03	0
53481679	3-Hydroxy-cis-5-tetradecenoylcarnitine			C21H39NO5	CCCCCCCCC=CCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O	BCZXLGKYFZTAJX-JDWANTKOSA-N	No	5.2	385.283	0
53481683	3-Hydroxy-5, 8-tetradecadiencarnitine			C21H37NO5	CCCCCCC=CC=CCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O	YLCGQCCCWXNFOA-YAAUQWKMSA-N	No	4.7	383.267	0
53481669	2-trans,4-cis-Decadienoylcarnitine		HMDB0013325	C17H29NO4	CCCCCC=CC=CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C	GDMITEPIMYKPHX-USKNYQQNSA-N	No	4.4	311.21	0
53481653	9-Hexadecenoylcarnitine			C23H43NO4	CCCCCCC=CCCCCCCCC(=O)OC(CCC(=O)[O-])[N+](C)(C)C	ZVOMLLYYTWFWOA-XPTLAUCJSA-N	No	7.2	397.319	0
17688	L-Agaritine		HMDB0033758	C12H17N3O4	C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N	SRSPQXBFDCGXIZ-UHFFFAOYSA-N	No	-2.8	267.122	0
440741	4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate	C05645	HMDB0004083	C10H9NO5	C1=CC(=C(C(=C1)O)N)C(=O)CC(=O)C(=O)O	YCJNYHCCOXVYAF-UHFFFAOYSA-N	No	0.7	223.048	0
10286	CHROMONE		HMDB0032938	C9H6O2	C1=CC=C2C(=C1)C(=O)C=CO2	OTAFHZMPRISVEM-UHFFFAOYSA-N	No	1.4	146.037	0
11876959	6-Ketoestriol		HMDB0000530	C18H22O4	CC12CCC3C(C1CC(C2O)O)CC(=O)C4=C3C=CC(=C4)O	PYFIDTBVOMQKDC-XCYHEEQWSA-N	No	1.8	302.152	0
5280885	delta(12)-PGJ2	C05958	HMDB0004238	C20H30O4	CCCCCC(CC=C1C(C=CC1=O)CC=CCCCC(=O)O)O	TUXFWOHFPFBNEJ-GJGHEGAFSA-N	No	3.9	334.214	0
5280882	Prostaglandin C2	C05955	HMDB0060095	C20H30O4	CCCCCC(C=CC1=CCC(=O)C1CC=CCCCC(=O)O)O	CMBOTAQMTNMTBD-KLASNZEFSA-N	No	3.3	334.214	0
53481466	13'-hydroxy-alpha-tocotrienol		HMDB0012560	C29H44O3	CC1=C(C(=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)CO)C)O	OQCXIVSCFNNFEE-QFLITSPGSA-N	No	8.1	440.329	0
22283799	sarcosine (n-methylglycine)			C6H14N2O4	CNCC(=O)O.CNCC(=O)O	FRYOUKNFWFXASU-UHFFFAOYSA-N	Yes	NA	178.095	0
138590	Octadecaneperoxoic acid			C18H36O3	CCCCCCCCCCCCCCCCCC(=O)OO	SHBUUTHKGIVMJT-UHFFFAOYSA-N	No	8	300.266	0
68374	7-Methylxanthine	C16353	HMDB0001991	C6H6N4O2	CN1C=NC2=C1C(=O)NC(=O)N2	PFWLFWPASULGAN-UHFFFAOYSA-N	No	-0.9	166.049	0
30819	O-Phospho-L-tyrosine	C06501	HMDB0006049	C9H12NO6P	C1=CC(=CC=C1CC(C(=O)O)N)OP(=O)(O)O	DCWXELXMIBXGTH-QMMMGPOBSA-N	No	-2.8	261.04	0
8998	Butane-1,2,3,4-tetrol			C4H10O4	C(C(C(CO)O)O)O	UNXHWFMMPAWVPI-UHFFFAOYSA-N	No	-2.3	122.058	0
1245	Vanillylmandelic acid	C05584	HMDB0133489	C9H10O5	COC1=C(C=CC(=C1)C(C(=O)O)O)O	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	No	-0.2	198.053	0
12397	pentadecan-1-ol		HMDB0013299	C15H32O	CCCCCCCCCCCCCCCO	REIUXOLGHVXAEO-UHFFFAOYSA-N	No	6.8	228.245	0
5281227	Canthaxanthin	C08583	HMDB0003154	C40H52O2	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C	FDSDTBUPSURDBL-DKLMTRRASA-N	No	11.4	564.397	0
5280473	Coenzyme Q9	C01967	HMDB0006707	C54H82O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	UUGXJSBPSRROMU-WJNLUYJISA-N	No	17.6	794.621	0
3032849	HYDROXYLYSINE	C16741	HMDB0000450	C6H14N2O3	C(CC(C(=O)O)N)C(CN)O	YSMODUONRAFBET-UHNVWZDZSA-N	No	-4.2	162.1	0
5360349	2-Amino-6-chloropurine			C5H4ClN5	C1=NC2=C(N1)C(=NC(=N2)N)Cl	RYYIULNRIVUMTQ-UHFFFAOYSA-N	No	0.4	169.016	0
128145	3-Methylglutarylcarnitine			C13H23NO6	CC(CC(=O)[O-])CC(=O)OC(CC(=O)O)C[N+](C)(C)C	HFCPFJNSBPQJDP-UHFFFAOYSA-N	No	0.6	289.153	0
5283043	bicyclo-PGE2		HMDB0060054	C20H30O4	CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O	CGCZPIJMGKLVTQ-PAJBVNRRSA-N	No	3.1	334.214	0
5283096	11-deoxy-11-methylene-15-keto-PGD2			C21H32O4	CCCCCC(=O)C=CC1C(C(CC1=C)O)CC=CCCCC(=O)O	SAAKCJFTIGHOEX-WQXLGBCHSA-N	No	3.6	348.23	0
5280719	15-keto-prostaglandin E2	C04707	HMDB0003175	C20H30O5	CCCCCC(=O)C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O	YRTJDWROBKPZNV-KMXMBPPJSA-N	No	2.7	350.209	0
9547321	25-azavitamin D3 / 25-azacholecalciferol			C26H43NO	CC(CCCN(C)C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	ULNCGRJUZSDCCI-OBGOKZPCSA-N	No	5.7	385.334	0
21252259	Taurallocholic acid		HMDB0000922	C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	WBWWGRHZICKQGZ-ZKUTWGMOSA-N	No	2.2	515.292	0
880	methylglyoxal	C00546	HMDB0001167	C3H4O2	CC(=O)C=O	AIJULSRZWUXGPQ-UHFFFAOYSA-N	No	-0.4	72.021	0
855	lactaldehyde	C05999		C3H6O2	CC(C=O)O	BSABBBMNWQWLLU-UHFFFAOYSA-N	No	-0.5	74.037	0
241	benzene	C01407	HMDB0001505	C6H6	C1=CC=CC=C1	UHOVQNZJYSORNB-UHFFFAOYSA-N	No	2.1	78.047	0
529392	Dihydrofuran-3(2H)-one		HMDB0002523	C4H6O2	C1COCC1=O	JLPJFSCQKHRSQR-UHFFFAOYSA-N	No	-0.4	86.037	0
12290	4-HYDROXYPYRIDINE			C5H5NO	C1=CNC=CC1=O	GCNTZFIIOFTKIY-UHFFFAOYSA-N	No	-1.3	95.037	0
7922	SUCCINIC ANHYDRIDE	C19524	HMDB0032523	C4H4O3	C1CC(=O)OC1=O	RINCXYDBBGOEEQ-UHFFFAOYSA-N	No	-0.5	100.016	0
12298	Pentanamide	C01842		C5H11NO	CCCCC(=O)N	IPWFJLQDVFKJDU-UHFFFAOYSA-N	No	0.7	101.084	0
785	hydroquinone	"C00530;D00073"	HMDB0002434	C6H6O2	C1=CC(=CC=C1O)O	QIGBRXMKCJKVMJ-UHFFFAOYSA-N	No	0.6	110.037	0
31246	4-Heptanone		HMDB0004814	C7H14O	CCCC(=O)CCC	HCFAJYNVAYBARA-UHFFFAOYSA-N	No	1.6	114.104	0
10787	1,2,4-BENZENETRIOL	C02814	HMDB0124831	C6H6O3	C1=CC(=C(C=C1O)O)O	GGNQRNBDZQJCCN-UHFFFAOYSA-N	No	1.5	126.032	0
1194	2756-89-0	C04092	"HMDB0001084;HMDB0062778"	C6H9NO2	C1CCN=C(C1)C(=O)O	GEJXSVNGWOSZPC-UHFFFAOYSA-N	No	0	127.063	0
9985	2-Propylpiperidine		HMDB0030285	C8H17N	CCCC1CCCCN1	NDNUANOUGZGEPO-UHFFFAOYSA-N	No	2	127.136	0
957	1-octanol	C00756	HMDB0001183	C8H18O	CCCCCCCCO	KBPLFHHGFOOTCA-UHFFFAOYSA-N	No	3	130.136	0
6736	3-Methyl-1H-indole	C08313	HMDB0000466	C9H9N	CC1=CNC2=CC=CC=C12	ZFRKQXVRDFCRJG-UHFFFAOYSA-N	No	2.6	131.073	0
440917	D-Limonene	C06099		C10H16	CC1=CCC(CC1)C(=C)C	XMGQYMWWDOXHJM-JTQLQIEISA-N	No	3.4	136.125	0
72924	6-Hydroxynicotinic acid	C01020	HMDB0002658	C6H5NO3	C1=CC(=O)NC=C1C(=O)O	BLHCMGRVFXRYRN-UHFFFAOYSA-N	No	-0.5	139.027	0
3291	ethosuximide	"C07505;D00539"	HMDB0014731	C7H11NO2	CCC1(CC(=O)NC1=O)C	HAPOVYFOVVWLRS-UHFFFAOYSA-N	No	0.4	141.079	0
6536	TRIPARANOL			C27H32ClNO2	CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)C)O	SYHDSBBKRLVLFF-UHFFFAOYSA-N	No	6.2	437.212	0
6368126	(E)-2-Methylglutaconic acid		HMDB0002266	C6H8O4	CC(=CCC(=O)O)C(=O)O	JKGHDBJDBRBRNA-DUXPYHPUSA-N	No	0.1	144.042	0
290378	Isoquinoline N-oxide			C9H7NO	C1=CC=C2C=[N+](C=CC2=C1)[O-]	RZIAABRFQASVSW-UHFFFAOYSA-N	No	0.3	145.053	0
54678503	Dihydroxyfumaric acid	C00975	HMDB0002050	C4H4O6	C(=C(C(=O)O)O)(C(=O)O)O	BZCOSCNPHJNQBP-OWOJBTEDSA-N	No	0.4	148.001	0
444539	CINNAMIC ACID	"C00423;C10438"	"HMDB0000930;HMDB0128078"	C9H8O2	C1=CC=C(C=C1)C=CC(=O)O	WBYWAXJHAXSJNI-VOTSOKGWSA-N	No	2.1	148.052	0
8	2,3-Dihydroxy-3-methylpentanoic acid	C04104		C6H12O4	CCC(C)(C(C(=O)O)O)O	PDGXJDXVGMHUIR-UHFFFAOYSA-N	No	-0.4	148.074	0
91496	Limonene epoxide		HMDB0035158	C10H16O	CC(=C)C1CCC2(C(C1)O2)C	CCEFMUBVSUDRLG-UHFFFAOYSA-N	No	2.5	152.12	0
5526	tranexamic acid	"C12535;D01136"	HMDB0014447	C8H15NO2	C1CC(CCC1CN)C(=O)O	GYDJEQRTZSCIOI-UHFFFAOYSA-N	No	-2	157.11	0
12292	3-METHYLADIPIC ACID			C7H12O4	CC(CCC(=O)O)CC(=O)O	SYEOWUNSTUDKGM-UHFFFAOYSA-N	No	0.4	160.074	0
135244	5-Hydroxyvalproic acid	C16650	HMDB0013898	C8H16O3	CCCC(CCCO)C(=O)O	ZIWBCJXKYKOLJK-UHFFFAOYSA-N	No	1.2	160.11	0
23269	3-phenyloxolan-2-one			C10H10O2	C1COC(=O)C1C2=CC=CC=C2	QGHNDAKWOGAJHS-UHFFFAOYSA-N	No	1.9	162.068	0
439650	beta-D-Fucose	C02095	HMDB0003081	C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-FPRJBGLDSA-N	No	-2.1	164.068	0
70315	1-Methylguanine		HMDB0003282	C6H7N5O	CN1C(=O)C2=C(N=CN2)N=C1N	RFLVMTUMFYRZCB-UHFFFAOYSA-N	No	-0.9	165.065	0
10394	3-(4-Hydroxyphenyl)propionic acid	C01744	HMDB0002199	C9H10O3	C1=CC(=CC=C1CCC(=O)O)O	NMHMNPHRMNGLLB-UHFFFAOYSA-N	No	1.2	166.063	0
16928	Homovanillyl alcohol		HMDB0038925	C9H12O3	COC1=C(C=CC(=C1)CCO)O	XHUBSJRBOQIZNI-UHFFFAOYSA-N	No	0.5	168.079	0
61743	9-Decenoic acid		HMDB0031003	C10H18O2	C=CCCCCCCCC(=O)O	KHAVLLBUVKBTBG-UHFFFAOYSA-N	No	3.3	170.131	0
3446	gabapentin	"C07018;D00332"	HMDB0005015	C9H17NO2	C1CCC(CC1)(CC(=O)O)CN	UGJMXCAKCUNAIE-UHFFFAOYSA-N	No	-1.1	171.126	0
18795569	phenyl sulfate			C6H5O4S-	C1=CC=C(C=C1)OS(=O)(=O)[O-]	CTYRPMDGLDAWRQ-UHFFFAOYSA-M	No	0.7	172.991	-1
134970	2-Propylglutaric acid	C16658	HMDB0060684	C8H14O4	CCCC(CCC(=O)O)C(=O)O	IFNXFIJXYVEYLF-UHFFFAOYSA-N	No	1	174.089	0
134653	4-Hydroxynonanoic acid			C9H18O3	CCCCCC(CCC(=O)O)O	IKOSQCITEZUTOE-UHFFFAOYSA-N	No	1.8	174.126	0
16757	5-Phenylvaleric acid		HMDB0002043	C11H14O2	C1=CC=C(C=C1)CCCCC(=O)O	BYHDDXPKOZIZRV-UHFFFAOYSA-N	No	2.7	178.099	0
151565	59430-56-7			C9H9NO3	C1CC(=O)NC2=C(C=CC(=C21)O)O	UHLHIYJDIQPKOU-UHFFFAOYSA-N	No	0.4	179.058	0
34180809	2-(Piperazin-1-yl)pyrimidin-5-ol			C8H12N4O	C1CN(CCN1)C2=NC=C(C=N2)O	QLKRAKYZQCJDSA-UHFFFAOYSA-N	No	-0.4	180.101	0
91460	Ecgonine			C9H15NO3	CN1C2CCC1C(C(C2)O)C(=O)O	PHMBVCPLDPDESM-FKSUSPILSA-N	No	-1.8	185.105	0
173	8-Amino-7-oxononanoic acid	C01092		C9H17NO3	CC(C(=O)CCCCCC(=O)O)N	GUAHPAJOXVYFON-UHFFFAOYSA-N	No	-2.2	187.121	0
12346696	3-Methylsuberic acid		HMDB0059783	C9H16O4	CC(CCCCC(=O)O)CC(=O)O	QIOYMVALOOEDDF-UHFFFAOYSA-N	No	1.5	188.105	0
652	7,8-Diaminononanoic acid	C01037		C9H20N2O2	CC(C(CCCCCC(=O)O)N)N	KCEGBPIYGIWCDH-UHFFFAOYSA-N	No	-2.3	188.152	0
8567	meglumine	D01796	HMDB0240291	C7H17NO5	CNCC(C(C(C(CO)O)O)O)O	MBBZMMPHUWSWHV-BDVNFPICSA-N	No	-2.8	195.111	0
93286	p-Hydroxymexiletine		HMDB0060954	C11H17NO2	CC1=CC(=CC(=C1OCC(C)N)C)O	YWOSWRCXWBDSRQ-UHFFFAOYSA-N	No	1.8	195.126	0
93285	[2-(2-Aminopropoxy)-3-methylphenyl]methanol		HMDB0060953	C11H17NO2	CC1=C(C(=CC=C1)CO)OCC(C)N	XMJYSMLLWRQQAE-UHFFFAOYSA-N	No	0.9	195.126	0
92180	2365-40-4	C04083		C10H13N5	CC(=CCNC1=NC=NC2=C1NC=N2)C	HYVABZIGRDEKCD-UHFFFAOYSA-N	No	2.1	203.117	0
76151	5-Methoxy-2-methyl-3-indoleacetic acid		HMDB0013988	C12H13NO3	CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)O	TXWGINUZLBAKDF-UHFFFAOYSA-N	No	1.9	219.09	0
16217	Tetradecylamine			C14H31N	CCCCCCCCCCCCCCN	PLZVEHJLHYMBBY-UHFFFAOYSA-N	No	6.4	213.246	0
21145142	(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate	C06054	HMDB0006801	C4H7O8P	C(C(C(=O)C(=O)O)O)OP(=O)(O)O	MZJFVXDTNBHTKZ-UWTATZPHSA-N	No	-2.7	213.988	0
643	Desthiobiotin	C01909		C10H18N2O3	CC1C(NC(=O)N1)CCCCCC(=O)O	AUTOLBMXDDTRRT-UHFFFAOYSA-N	No	0.8	214.132	0
188824	O-propanoyl-carnitine		HMDB0062514	C10H19NO4	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	UFAHZIUFPNSHSL-MRVPVSSYSA-N	No	0.9	217.131	0
96356	Phosphoramide mustard	C07647	HMDB0060689	C4H11Cl2N2O2P	C(CCl)N(CCCl)P(=O)(N)O	RJXQSIKBGKVNRT-UHFFFAOYSA-N	No	-0.4	219.994	0
2481	butalbital	D03182	HMDB0014386	C11H16N2O3	CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C	UZVHFVZFNXBMQJ-UHFFFAOYSA-N	No	1.7	224.116	0
62388	Methyl jasmonate			C13H20O3	CCC=CCC1C(CCC1=O)CC(=O)OC	GEWDNTWNSAZUDX-UHFFFAOYSA-N	No	1.9	224.141	0
5283028	Traumatic acid	C16308	HMDB0000933	C12H20O4	C(CCCCC(=O)O)CCCC=CC(=O)O	MAZWDMBCPDUFDJ-VQHVLOKHSA-N	No	3	228.136	0
156391	NAPROXEN	"C01517;D00118"	HMDB0001923	C14H14O3	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	CMWTZPSULFXXJA-VIFPVBQESA-N	No	3.3	230.094	0
68111	Chrysothrone	C10314		C15H12O3	CC1=CC(=C2C(=C1)CC3=C(C2=O)C(=CC=C3)O)O	ZZBWSNKBZKPGAK-UHFFFAOYSA-N	No	3.6	240.079	0
94288	3'-Hydroxypentobarbital			C11H18N2O4	CCC1(C(=O)NC(=O)NC1=O)C(C)CC(C)O	XYOPMDJVSWQZTM-UHFFFAOYSA-N	No	0.5	242.127	0
4826	pinacidil			C13H19N5	CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1	IVVNZDGDKPTYHK-UHFFFAOYSA-N	No	2.7	245.164	0
16663321	3-HYDROXYDODECANEDIOIC ACID		HMDB0000413	C12H22O5	C(CCCCC(=O)O)CCCC(CC(=O)O)O	FYVQCLGZFXHEGL-UHFFFAOYSA-N	No	1.8	246.147	0
4828	pindolol	"C07445;D00513"	HMDB0015095	C14H20N2O2	CC(C)NCC(COC1=CC=CC2=C1C=CN2)O	JZQKKSLKJUAGIC-UHFFFAOYSA-N	No	1.8	248.152	0
3463	gemfibrozil	"C07020;D00334"	HMDB0015371	C15H22O3	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O	HEMJJKBWTPKOJG-UHFFFAOYSA-N	No	3.8	250.157	0
161824	3-Hydroxylidocaine	C16560	HMDB0060655	C14H22N2O2	CCN(CC)CC(=O)NC1=C(C=CC(=C1C)O)C	PMGUCIDDSCRAMY-UHFFFAOYSA-N	No	1.9	250.168	0
441038	Muramic acid	C06470		C9H17NO7	CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N	MSFSPUZXLOGKHJ-PGYHGBPZSA-N	No	-4.6	251.101	0
115300	Hemigossypol	C09680		C15H16O4	CC1=CC(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O	WWHRTLINNBKCGL-UHFFFAOYSA-N	No	3.6	260.105	0
2576	carisoprodol	"C07927;D00768"	HMDB0014539	C12H24N2O4	CCCC(C)(COC(=O)N)COC(=O)NC(C)C	OFZCIYFFPZCNJE-UHFFFAOYSA-N	No	1.9	260.174	0
53915061	3-hydroxyisovalerylcarnitine		HMDB0061189	C12H24NO5+	CC(C)(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O	IGLHHSKNBDXCEY-UHFFFAOYSA-O	No	-0.4	262.165	1
10261121	N-isobutylglycine			C6H13NO2	CC(C)CNCC(=O)O	VKZGJEWGVNFKPE-UHFFFAOYSA-N	No	-1.6	131.095	0
5273569	Fraxetin	C09265		C10H8O5	COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O	HAVWRBANWNTOJX-UHFFFAOYSA-N	No	1.2	208.037	0
10141893	444912-48-5			C22H22IN3O3	CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])I	ZUHIXXCLLBMBDW-UHFFFAOYSA-N	No	4.7	503.071	0
66601537	imidazotetrazine			C3H2N6	C1=NC2=C(N1)N=NN=N2	LYHRBIAPWZFXBG-UHFFFAOYSA-N	No	-1	122.034	0
5462314	Bialaphos	C06457		C11H22N3O6P	CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCP(=O)(C)O)N	GINJFDRNADDBIN-FXQIFTODSA-N	No	-4.9	323.125	0
21418407	62351-99-9			C12H13N3O4S	CN1C(=CN=C1COC2=CC=C(C=C2)S(=O)C)[N+](=O)[O-]	HBDLZYHJBXDDJM-UHFFFAOYSA-N	No	0.3	295.063	0
6450819	Tiplaxtinin	D06160		C24H16F3NO4	C1=CC=C(C=C1)CN2C=C(C3=C2C=CC(=C3)C4=CC=C(C=C4)OC(F)(F)F)C(=O)C(=O)O	ODXQFEWQSHNQNI-UHFFFAOYSA-N	No	5.8	439.103	0
66649627	3,3,5,5-Tetramethylbenzidine			C16H24N2	CC1(CC(=CC(C1N)(C)C)C2=CC=C(C=C2)N)C	ZBQCCTCQUCOXBO-UHFFFAOYSA-N	No	3.1	244.194	0
11982821	Amlodipine/atorvastatin			C92H99CaClF2N6O18S	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.C1=CC=C(C=C1)S(=O)(=O)O.[Ca+2]	KIOJIUJTZWEWGA-DJNTWTPDSA-L	Yes	NA	1720.602	0
90455	Aluminum nitride			AlN	N#[Al]	PIGFYZPCRLYGLF-UHFFFAOYSA-N	No	NA	40.985	0
13922639	grasshopper ketone			C13H20O3	CC(=O)C=C=C1C(CC(CC1(C)O)O)(C)C	QMXLZUOHZGYGDY-JBGXHEPSSA-N	No	0	224.141	0
54691382	3'-Hydroxy Warfarin		HMDB0140995	C19H16O5	CC(=O)CC(C1=CC(=CC=C1)O)C2=C(C3=CC=CC=C3OC2=O)O	DDKYQGKCKYAWAT-UHFFFAOYSA-N	No	2.3	324.1	0
66069	Triflupromazine hydrochloride	D00800		C18H20ClF3N2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F.Cl	FTNWXGFYRHWUKG-UHFFFAOYSA-N	Yes	NA	388.099	0
2072	5-aminoisoquinolin-1(2H)-one			C9H8N2O	C1=CC2=C(C=CNC2=O)C(=C1)N	SVASVGVAQIVSEZ-UHFFFAOYSA-N	No	0.7	160.064	0
52945815	Cyclotide Kalata B1			C117H180N36O39S6	CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NNCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O)CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)C(C)O)C(C)C	UXGKDCRTOGQACC-YMWYTIKZSA-N	No	-11.1	2906.157	0
46231131	kalata B1			C111H182N34O41S6	CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)CS)C(C)C)CCC(=O)O)CO)CS)C(C)O)CS)C(C)O)CC(=O)N)CS)C(C)O)C(C)C)CS)C(C)O)CCC(=O)O)CS)C(C)C	GQMIKDMGMMDPCG-JBVIHKKMSA-N	No	-10.4	2840.156	0
9571836	Triapine			C7H9N5S	C1=CC(=C(N=C1)C=NNC(=S)N)N	XMYKNCNAZKMVQN-NYYWCZLTSA-N	No	-0.2	195.058	0
71511581	3,6-Dimethoxy-9-phenyl-9H-carbazole-1-sulfonyl chloride			C20H16ClNO4S	COC1=CC2=C(C=C1)N(C3=C(C=C(C=C23)OC)S(=O)(=O)Cl)C4=CC=CC=C4	SLVBDMBCACSIPT-UHFFFAOYSA-N	No	5	401.049	0
3080635	Atractylon	C16919		C15H20O	CC1=COC2=C1CC3C(=C)CCCC3(C2)C	TYPSVDGIQAOBAD-DZGCQCFKSA-N	No	4	216.151	0
487643	8-Hydroxyefavirenz			C14H9ClF3NO3	C1CC1C#CC2(C3=CC(=CC(=C3NC(=O)O2)O)Cl)C(F)(F)F	OOVOMPCQLMFEDT-ZDUSSCGKSA-N	No	3.7	331.022	0
82910	Tungsten selenide			Se2W	[Se]=[W]=[Se]	ROUIDRHELGULJS-UHFFFAOYSA-N	No	NA	343.784	0
776123	Decursinol angelate			C19H20O5	CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C	AGABNGOXUSXQDD-XKGFZTIGSA-N	No	3.7	328.131	0
13099	792-74-5			C16H14O4	COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC	BKRIRZXWWALTPU-UHFFFAOYSA-N	No	3.9	270.089	0
45483949	INT-777			C27H46O5	CCC1C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CC(C)C(=O)O)C)O)C)O	NPBCMXATLRCCLF-IRRLEISYSA-N	No	4.9	450.335	0
50367	BUPROFEZIN	C10912		C16H23N3OS	CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2	PRLVTUNWOQKEAI-UHFFFAOYSA-N	No	3.8	305.156	0
3082335	Gma-edma			C17H24O7	CC(=C)C(=O)OCCOC(=O)C(=C)C.CC(=C)C(=O)OCC1CO1	BHHCZVFCISJWIX-UHFFFAOYSA-N	Yes	NA	340.152	0
75634	5-Amino-1-pentanol			C5H13NO	C(CCN)CCO	LQGKDMHENBFVRC-UHFFFAOYSA-N	No	-0.3	103.1	0
60991	N-METHYL-N,4-DINITROSOANILINE	C19452		C7H7N3O2	CN(C1=CC=C(C=C1)N=O)N=O	FMGUJLASXUBMOP-UHFFFAOYSA-N	No	1.1	165.054	0
3137736	IWR-1-endo			C25H19N3O3	C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6	ZGSXEXBYLJIOGF-UHFFFAOYSA-N	No	2.9	409.143	0
5281813	Wedelolactone	C10541		C16H10O7	COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O	XQDCKJKKMFWXGB-UHFFFAOYSA-N	No	2.4	314.043	0
76581	Ginkgotoxin		HMDB0029455	C9H13NO3	CC1=NC=C(C(=C1O)COC)CO	SVINQHQHARVZFF-UHFFFAOYSA-N	No	-0.9	183.09	0
9727	N-Methyltyramine	C02442	HMDB0003633	C9H13NO	CNCCC1=CC=C(C=C1)O	AXVZFRBSCNEKPQ-UHFFFAOYSA-N	No	1.6	151.1	0
11649	Trimethylamine, hydrochloride			C3H10ClN	C[NH+](C)C.[Cl-]	SZYJELPVAFJOGJ-UHFFFAOYSA-N	Yes	NA	95.05	0
5318565	Isofraxidin	C17480		C11H10O5	COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O	HOEVRHHMDJKUMZ-UHFFFAOYSA-N	No	1.5	222.053	0
5318759	Kaempferol 3-glucuronide			C21H18O12	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	FNTJVYCFNVUBOL-ZUGPOPFOSA-N	No	1	462.08	0
11597537	TANZISERTIB	D10168		C21H23F3N6O2	C1CC(CCC1NC2=NC=C3C(=N2)N(C(=N3)NC4=C(C=C(C=C4F)F)F)C5CCOC5)O	IBGLGMOPHJQDJB-MOKVOYLWSA-N	No	3.1	448.183	0
24779244	1,2-Dioctanoyl-sn-glycero-3-phosphocholine			C24H48NO8P	CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC	YHIXRNNWDBPKPW-JOCHJYFZSA-N	No	4.8	509.312	0
22466	Hexyl chloroformate			C7H13ClO2	CCCCCCOC(=O)Cl	KIWBRXCOTCXSSZ-UHFFFAOYSA-N	No	3.5	164.06	0
162868	Secoxyloganin			C17H24O11	COC(=O)C1=COC(C(C1CC(=O)O)C=C)OC2C(C(C(C(O2)CO)O)O)O	MQLSOVRLZHTATK-PEYNGXJCSA-N	No	-1.6	404.132	0
11948668	Shanzhiside	C17066		C16H24O11	CC1(CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O	YSIFYNVXJOGADM-KDYWOABDSA-N	No	-2.9	392.132	0
441893	Ruscogenin	"C08909;D08498"		C27H42O4	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1	QMQIQBOGXYYATH-IDABPMKMSA-N	No	4.7	430.308	0
46700761	TAK-448			C58H80N16O14	CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C4CC(CN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C)O	MWXWMWSUUYXMRA-GRKBUMBKSA-N	No	-1.2	1224.604	0
74873	3-trimethylsilylpropane-1-sulfonic acid			C6H16O3SSi	C[Si](C)(C)CCCS(=O)(=O)O	TVZRAEYQIKYCPH-UHFFFAOYSA-N	No	NA	196.059	0
46205390	3-butyl-6-bromo-1(3H)-isobenzofuranone			C12H13BrO2	CCCCC1C2=C(C=C(C=C2)Br)C(=O)O1	BFZOBNLAWCOYMD-UHFFFAOYSA-N	No	3.6	268.01	0
105008	paxilline	C13782	HMDB0030323	C27H33NO4	CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O	ACNHBCIZLNNLRS-UBGQALKQSA-N	No	3.5	435.241	0
10087567	MS-PPOH			C16H21NO4S	CS(=O)(=O)NC(=O)CCCCCC1=CC=CC=C1OCC#C	REUHFEYPDFRRGJ-UHFFFAOYSA-N	No	2.5	323.119	0
6440175	17AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-HTLBVUBBSA-N	No	2.6	585.305	0
135612766	42476-21-1	C17731		C20H22N7NaO7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)[O-].[Na+]	UDDUKFYJPZYIPC-ZEDZUCNESA-M	Yes	NA	495.148	0
5941539	su1498			C25H30N2O2	CC(C)C1=CC(=CC(=C1O)C(C)C)C=C(C#N)C(=O)NCCCC2=CC=CC=C2	JANPYFTYAGTSIN-FYJGNVAPSA-N	No	5.8	390.231	0
44564108	Mipomersen			C230H324N67O122P19S19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)SC3CC(OC3COP(=O)(O)SC4CC(OC4COP(=O)(O)SC5CC(OC5COP(=O)(O)SC6CC(OC6COP(=O)(O)SC7CC(OC7COP(=O)(O)SC8CC(OC8COP(=O)(O)SC9CC(OC9COP(=O)(O)SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)(O)SC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)COP(=O)(O)SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)(O)SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)(O)SC1C(OC(C1OCCOC)N1C=NC2=C1N=C(NC2=O)N)CO)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=NC1=O)N)C)SP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)SP(=O)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)SP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)SP(=O)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)SP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)SP(=O)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)SP(=O)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)O	TZRFSLHOCZEXCC-HIVFKXHNSA-N	No	-36.5	7174.098	0
135539077	Luminespib	D10646		C26H31N3O5	CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)C	NDAZATDQFDPQBD-UHFFFAOYSA-N	No	3.5	465.226	0
10110536	tolfenpyrad	C18491		C21H22ClN3O2	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C	WPALTCMYPARVNV-UHFFFAOYSA-N	No	4.7	383.14	0
4194514	Risedronate sodium	D00942		C7H10NNaO7P2	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]	DRFDPXKCEWYIAW-UHFFFAOYSA-M	Yes	NA	304.983	0
73192	Norbergenin			C13H14O9	C1=C2C(=C(C(=C1O)O)O)C3C(C(C(C(O3)CO)O)O)OC2=O	GDYGAIKPBLFCKR-YWQRSDGBSA-N	No	-1.3	314.064	0
11846227	L-DPPG			C38H75O10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC	BIABMEZBCHDPBV-BEBVUIBBSA-N	No	12.2	722.51	0
5005498	alsterpaullone			C16H11N3O3	C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-]	OLUKILHGKRVDCT-UHFFFAOYSA-N	No	2.4	293.08	0
93147	TETRAHYDROCANNABIVARIN			C19H26O2	CCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O	ZROLHBHDLIHEMS-HUUCEWRRSA-N	No	5.9	286.193	0
371256	Jatrorrhizine hydrochloride			C20H20ClNO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[Cl-]	JKMUUZMCSNHBAX-UHFFFAOYSA-N	Yes	NA	373.108	0
6475844	Cnicin			C20H26O7	CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO	ZTDFZLVUIVPZDU-HBVQLSENSA-N	No	0.2	378.168	0
13693071	methyl phosphonate			CH3O3P	COP(=O)=O	XAKRTGZVYPZHCO-UHFFFAOYSA-N	No	-0.9	93.982	0
6328134	Fosetyl	C18401		C2H6O3P+	CCO[P+](=O)O	ZUNGGJHBMLMRFJ-UHFFFAOYSA-O	No	0	109.005	1
91634	Azocyclotin	C11092		C20H35N3Sn	C1CCC(CC1)[Sn](C2CCCCC2)(C3CCCCC3)N4C=NC=N4	ONHBDDJJTDTLIR-UHFFFAOYSA-N	No	NA	437.185	0
11617559	GW2580			C20H22N4O3	COC1=CC=C(C=C1)COC2=C(C=C(C=C2)CC3=CN=C(N=C3N)N)OC	MYQAUKPBNJWPIE-UHFFFAOYSA-N	No	2.6	366.169	0
126139	Ambinine			C23H27NO6	CC12C(CC3=CC(=C(C=C3C1N(CC4=C5C(=C(C=C24)OC)OCO5)C)OC)OC)O	CUVAOVCIXOPMNR-UHFFFAOYSA-N	No	2.8	413.184	0
5319485	3'-Methoxypuerarin			C22H22O10	COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	HQQUZVFMUSCUJS-PGPONNFDSA-N	No	0	446.121	0
57487	ZOLPIDEM TARTRATE			C23H27N3O7	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.C(C(C(=O)O)O)(C(=O)O)O	NYVVVBWEVRSKIU-LREBCSMRSA-N	Yes	NA	457.185	0
25134326	ASP3026			C29H40N8O3S	CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC=NC(=N2)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC	MGGBYMDAPCCKCT-UHFFFAOYSA-N	No	4.8	580.294	0
17755052	GDC-0941	D10189		C23H27N7O3S2	CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6	LHNIIDJUOCFXAP-UHFFFAOYSA-N	No	1.6	513.162	0
9776841	PIP[3'](17:0/20:4(5Z,8Z,11Z,14Z))			C46H82O16P2	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	UBXIJOJXUFYNRG-RJKBCLGNSA-N	No	8.9	952.508	0
10328746	Ardisiacrispin A			C52H84O22	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C	JXTOWLUQSHIIDP-VKKSEJOZSA-N	No	-1.1	1060.545	0
119444	Cyasterone	C08816		C29H44O8	CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O	NEFYSBQJYCICOG-YSEUJXISSA-N	No	1	520.304	0
6481826	UNII-72E973JLLV			C6H6O7	C1C(=O)OC(C1(C(=O)O)O)C(=O)O	PFHZIWAVXDSFTB-AWFVSMACSA-N	No	-1.2	190.011	0
3064778	HYDROXYFASUDIL			C14H17N3O3S	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O	ZAVGJDAFCZAWSZ-UHFFFAOYSA-N	No	0.2	307.099	0
10431050	Quetiapine Sulfoxide			C21H25N3O3S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3S(=O)C4=CC=CC=C42	FXJNLPUSSHEDON-UHFFFAOYSA-N	No	0.9	399.162	0
135410	Amelometasone [INN]			C26H35FO6	CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)COC	ZMYGOSBRLPSJNB-AKBCLJBMSA-N	No	3.1	462.242	0
133314	5-Carboxyfluorescein diacetate			C25H16O9	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=C(O2)C=C(C=C5)OC(=O)C	WPUZGNPQMIWOHE-UHFFFAOYSA-N	No	3.2	460.079	0
3721046	CNQX	C13668		C9H4N4O4	C1=C(C(=CC2=C1NC(=O)C(=O)N2)[N+](=O)[O-])C#N	RPXVIAFEQBNEAX-UHFFFAOYSA-N	No	0	232.023	0
6420161	UBP-302			C15H15N3O6	C1=CC=C(C(=C1)CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O	UUIYULWYHDSXHL-NSHDSACASA-N	No	-3.2	333.096	0
5321018	Atractylenolide I	C17885		C15H18O2	CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C	ZTVSGQPHMUYCRS-SWLSCSKDSA-N	No	3	230.131	0
57348311	ethoxybenzyl diethylenetriamine			C13H23N3O	CCON(CCNCCN)CC1=CC=CC=C1	YNYLZVWZRMORKY-UHFFFAOYSA-N	No	0.8	237.184	0
3372016	BPTES			C24H24N6O2S3	C1=CC=C(C=C1)CC(=O)NC2=NN=C(S2)CCSCCC3=NN=C(S3)NC(=O)CC4=CC=CC=C4	MDJIPXYRSZHCFS-UHFFFAOYSA-N	No	4	524.112	0
71577426	CB-839			C26H24F3N7O3S	C1=CC=NC(=C1)CC(=O)NC2=NN=C(S2)CCCCC3=NN=C(C=C3)NC(=O)CC4=CC(=CC=C4)OC(F)(F)F	PRAAPINBUWJLGA-UHFFFAOYSA-N	No	3.6	571.161	0
34781	Dehydrocorydaline	C17790		C22H24NO4+	CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC	RFKQJTRWODZPHF-UHFFFAOYSA-N	No	4.1	366.171	1
6770	Tetrahydrocoptisine			C19H17NO4	C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6	UXYJCYXWJGAKQY-UHFFFAOYSA-N	No	3	323.116	0
101301	Corydaline	C15530		C22H27NO4	CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC	VRSRXLJTYQVOHC-YEJXKQKISA-N	No	3.6	369.194	0
11292191	AZD1981			C19H17ClN2O3S	CC1=C(C2=C(N1CC(=O)O)C=CC=C2NC(=O)C)SC3=CC=C(C=C3)Cl	JWYIGNODXSRKGP-UHFFFAOYSA-N	No	4	388.065	0
16211607	50525-27-4			C30H36Cl2N6O6Ru	C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.O.O.O.O.O.O.Cl[Ru]Cl	WHELTKFSBJNBMQ-UHFFFAOYSA-L	Yes	NA	748.112	0
10446567	UNII-PP549Z0645			C16H17N3S	CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)C#N)N	UVWLEPXXYOYDGR-UHFFFAOYSA-N	No	2.9	283.114	0
5969616	Moschamine		HMDB0032759	C20H20N2O4	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CNC3=C2C=C(C=C3)O)O	WGHKJYWENWLOMY-XVNBXDOJSA-N	No	3	352.142	0
6449857	Asa-PS			C49H82IN4O12P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)NC(=O)C1=C(C(=C(C=C1)N=[N+]=[N-])I)O)OC(=O)CCCCCCCC=CCCCCCCCC	GMXUBNQSYSYDKU-UYJAKLHWSA-N	No	17.1	1076.471	0
5281627	Hinokiflavone	C10057		C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O	WTDHMFBJQJSTMH-UHFFFAOYSA-N	No	4.4	538.09	0
71750878	Mycophenolic Acid Carboxybutoxy Ether			C22H28O8	CC1=C(C(=C(C2=C1COC2=O)OCCCCC(=O)O)CC=C(C)CCC(=O)O)OC	PFECETFRFNZFKJ-NTUHNPAUSA-N	No	3.2	420.178	0
9865	Thiirane	C19419		C2H4S	C1CS1	VOVUARRWDCVURC-UHFFFAOYSA-N	No	0.6	60.003	0
118335689	SCHEMBL17039167			C18H19NO4S2	CC(=O)NCC1=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)CC3CS3	AQVLOPBRNWYJSU-UHFFFAOYSA-N	No	2.3	377.076	0
30401	2-Hydroxyethylflurazepam			C17H14ClFN2O2	C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCO	FOCBRQQHNOKOJQ-UHFFFAOYSA-N	No	1.6	332.073	0
90479726	SequestOx			C38H46Cl2N2O8	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O.Cl.Cl	FRJHGZQFCBEKSU-UBVCJSOXSA-N	Yes	NA	728.263	0
13544016	3,4-dichloro-N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-N-methylbenzamide			C16H22Cl2N2O	CN(C)C1CCCCC1N(C)C(=O)C2=CC(=C(C=C2)Cl)Cl	JGPNMZWFVRQNGU-HUUCEWRRSA-N	No	4	328.111	0
67822	Perfluorotetradecanoic acid			C14HF27O2	C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	RUDINRUXCKIXAJ-UHFFFAOYSA-N	No	9	713.955	0
25078060	APELIN-13			C69H111N23O16S	CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCSC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)N	XXCCRHIAIBQDPX-PEWBXTNBSA-N	No	-7.1	1549.83	0
24542	Nessler's reagent			HgI4K2	[K+].[K+].I[Hg-2](I)(I)I	OPCMAZHMYZRPID-UHFFFAOYSA-J	Yes	NA	787.516	0
51039030	Pyrotinib			C32H31ClN6O3	CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CC5CCCN5C	SADXACCFNXBCFY-IYNHSRRRSA-N	No	5.4	582.215	0
3413884	Fluorosulfate			FO3S-	[O-]S(=O)(=O)F	UQSQSQZYBQSBJZ-UHFFFAOYSA-M	No	-0.4	98.955	-1
151075	Nepafenac	D05143	HMDB0015678	C15H14N2O2	C1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)CC(=O)N)N	QEFAQIPZVLVERP-UHFFFAOYSA-N	No	1.9	254.106	0
447607	Isofagomine	D09576		C6H13NO3	C1C(C(C(CN1)O)O)CO	QPYJXFZUIJOGNX-HSUXUTPPSA-N	No	-1.5	147.09	0
90657160	mycophenolic acid phenolic glucuronide			C23H26O12-2	CC1=C(C(=C(C2=C1COC2=O)OC3C(C(C(C(O3)C(=O)[O-])O)O)O)CC=C(C)CCC(=O)[O-])OC	BYFGTSAYQQIUCN-HGIHDBQLSA-L	No	2.4	494.142	-2
134824577	Ser-Arg-Ser-Arg-Tyr			C27H45N11O9	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)N)O	QEKIRRHKEZCSEV-HVTWWXFQSA-N	No	-9	667.34	0
96695	2-Quinoxalinecarboxylic acid	C18624		C9H6N2O2	C1=CC=C2C(=C1)N=CC(=N2)C(=O)O	UPUZGXILYFKSGE-UHFFFAOYSA-N	No	1.6	174.043	0
53477497	Resolvin D3			C22H32O5	CCC=CCC(C=CC=CCC(C=CC=CC=CC(CCC(=O)O)O)O)O	QBTJOLCUKWLTIC-LWJDKMHHSA-N	No	2.9	376.225	0
129691924	hexosylsphingosine			C24H47NO8	CCCCCCCCCCCCCC=CC(C(C(C1(C(C(C(C(O1)CO)O)O)O)O)O)N)O	DHFHTNWDXYUZBB-PKAZRTGJSA-N	No	3.5	477.33	0
131411	Arbidol	D10558		C22H25BrN2O3S	CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CC=C3	KCFYEAOKVJSACF-UHFFFAOYSA-N	No	4.4	476.077	0
9958103	Arbidol Hydrochloride			C22H26BrClN2O3S	CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CC=C3.Cl	OMZHXQXQJGCSKN-UHFFFAOYSA-N	Yes	NA	512.054	0
131410	UNII-YFE0A1FOSX			C22H28BrClN2O4S	CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CC=C3.O.Cl	PLWQHPWNKPKQJT-UHFFFAOYSA-N	Yes	NA	530.064	0
16135911	RQIKIWFQNRRMKWKK			C104H168N34O20S	CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)N	BHONFOAYRQZPKZ-LCLOTLQISA-N	No	-5.7	2246.293	0
156406	Florfenicol amine			C10H14FNO3S	CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)N)O	XLSYLQDVLAXIKK-NXEZZACHSA-N	No	-0.2	247.068	0
9827273	TAPI-1			C26H37N5O5	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)NCCN	AWNBSWDIOCXWJW-OWHMDLSXSA-N	No	1.3	499.279	0
32912	2-Hexyldecanoic acid			C16H32O2	CCCCCCCCC(CCCCCC)C(=O)O	JMOLZNNXZPAGBH-UHFFFAOYSA-N	No	6.4	256.24	0
56649692	Vaborbactam	D10998		C12H16BNO5S	B1(C(CCC(O1)CC(=O)O)NC(=O)CC2=CC=CS2)O	IOOWNWLVCOUUEX-WPRPVWTQSA-N	No	NA	297.084	0
216272	(+)-Mesembrenone	C09223		C17H21NO3	CN1CCC2(C1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	HDNHBCSWFYFPAN-IRXDYDNUSA-N	No	2.2	287.152	0
193296	Mesembrine			C17H23NO3	CN1CCC2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	DAHIQPJTGIHDGO-IAGOWNOFSA-N	No	2	289.168	0
5282598	octatriacontanoic acid			C38H76O2	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	AJQRZOBUACOSBG-UHFFFAOYSA-N	No	18.3	564.585	0
3018525	Phytantriol			C20H42O3	CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O	CGIHFIDULQUVJG-UHFFFAOYSA-N	No	5.9	330.313	0
6101758	Calcium tungstate			CaO4W	[O-][W](=O)(=O)[O-].[Ca+2]	FDMFQOCGNBYKPY-UHFFFAOYSA-N	Yes	NA	287.893	0
2231	PKG Inhibitor			C38H74N18O10	CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N	OUKSKNTVYYVIMZ-UHFFFAOYSA-N	No	-11.4	942.584	0
6474640	19870-46-3		HMDB0029279	C25H24O12	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O	YDDUMTOHNYZQPO-PSEXTPKNSA-N	No	1.5	516.127	0
25018668	1-O-Acetylbritannilactone			C17H24O5	CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C	QKUFZFLZBUSEHN-UHFFFAOYSA-N	No	1.3	308.162	0
29981146	UNII-UUS82IU3JO			C23H29NO8	CC1=C(C=CC(=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC(CCNC)C3=CC=CC=C3	DJWNPJFKTPNTAE-AJYYVVFWSA-N	No	-0.5	447.189	0
12068809	Perindopril arginine			C25H46N6O7	CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O.C(CC(C(=O)O)N)CN=C(N)N	RYCSJJXKEWBUTI-YDYAIEMNSA-N	Yes	NA	542.343	0
65396	Hypusine		HMDB0011140	C10H23N3O3	C(CCNCC(CCN)O)CC(C(=O)O)N	BZUIJMCJNWUGKQ-IUCAKERBSA-N	No	-3.9	233.174	0
122083	deoxyhypusine		HMDB0011150	C10H23N3O2	C(CCNCCCCN)CC(C(=O)O)N	PGPFBXMCOQNMJO-VIFPVBQESA-N	No	-2.8	217.179	0
3976006	4-P-PDOT			C19H21NO	CCC(=O)NC1CC(C2=CC=CC=C2C1)C3=CC=CC=C3	RCYLUNPFECYGDW-UHFFFAOYSA-N	No	3.9	279.162	0
25186688	FIT-039			C17H18FN3S	C1CCN(CC1)C2=C(C=C(C=C2)F)NC(=S)C3=CC=NC=C3	VRKZHYSJZOUICG-UHFFFAOYSA-N	No	3.4	315.121	0
9776843	PIP[5'](17:0/20:4(5Z,8Z,11Z,14Z))			C46H82O16P2	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	UBXIJOJXUFYNRG-MPJQEMCDSA-N	No	8.9	952.508	0
404591	459424-38-5			C5H13ClFNO	C[N+](C)(CCO)CF.[Cl-]	QJEHIIJVWXGJAB-UHFFFAOYSA-M	Yes	NA	157.067	0
6918840	Rebaudioside A			C44H70O23	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O	HELXLJCILKEWJH-NCGAPWICSA-N	No	-2.8	966.431	0
13370038	Dulcoside A		HMDB0036708	C38H60O17	CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)O)O)O)O	CANAPGLEBDTCAF-UHFFFAOYSA-N	No	-0.7	788.383	0
13370036	Rebaudioside B		HMDB0034949	C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)O	DRSKVOAJKLUMCL-UHFFFAOYSA-N	No	-1	804.378	0
314523	Steviolbioside		HMDB0036707	C32H50O13	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)O	OMHUCGDTACNQEX-UHFFFAOYSA-N	No	0.6	642.325	0
3080612	12-Ketolithocholic acid		HMDB0000328	C24H38O4	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)O)C)C	CVNYHSDFZXHMMJ-VPUMZWJWSA-N	No	4.6	390.277	0
218719	A 228			C18H31ClN2O2	CCCCCCOC1=CC=C(C=C1)NC(=O)CN(CC)CC.Cl	WLFQOMSJMIZBJN-UHFFFAOYSA-N	Yes	NA	342.207	0
20741615	4,4'-Dimethylaminorex			C11H14N2O	CC1C(OC(=N1)N)C2=CC=C(C=C2)C	NPILLHMQNMXXTL-UHFFFAOYSA-N	No	1.5	190.111	0
92196	4-Methylaminorex			C10H12N2O	CC1C(OC(=N1)N)C2=CC=CC=C2	LJQBMYDFWFGESC-UHFFFAOYSA-N	No	1.2	176.095	0
23645678	5-Hydroxy saxagliptin			C18H25N3O3	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O)O)N	GAWUJFVQGSLSSZ-SZRCHTAPSA-N	No	-0.5	331.19	0
10664	PYRIDOXAMINE DIHYDROCHLORIDE			C8H14Cl2N2O2	CC1=NC=C(C(=C1O)CN)CO.Cl.Cl	HNWCOANXZNKMLR-UHFFFAOYSA-N	Yes	NA	240.043	0
22124026	pyridoxine dihydrochloride			C8H13Cl2NO3	CC1=NC=C(C(=C1O)CO)CO.Cl.Cl	ZEWSVCOXUZRGDR-UHFFFAOYSA-N	Yes	NA	241.027	0
5717801	salubrinal			C21H17Cl3N4OS	C1=CC=C(C=C1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3	LCOIAYJMPKXARU-VAWYXSNFSA-N	No	5.2	478.019	0
9835049	Avibactam			C7H11N3O6S	C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N	NDCUAPJVLWFHHB-UHNVWZDZSA-N	No	-1.8	265.037	0
9989023	Pam2CSK4			C65H126N10O12S	CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC	LJUIOEFZFQRWJG-KKIBDXJDSA-N	No	8.5	1270.928	0
13250	ETHYL GALLATE		HMDB0033836	C9H10O5	CCOC(=O)C1=CC(=C(C(=C1)O)O)O	VFPFQHQNJCMNBZ-UHFFFAOYSA-N	No	1.3	198.053	0
44625560	LGD-6972			C43H46N2O5S	CC1=CC(=C(C(=C1)C)C2=CC=C(C=C2)NC(=O)C(CC3=CC=C(C=C3)C(=O)NCCS(=O)(=O)O)C4=CC=C(C=C4)C5=CC=C(C=C5)C(C)(C)C)C	HKJMCBYPVCGZFB-LDLOPFEMSA-N	No	8.9	702.313	0
51720	1,2,3,7,8,9-HEXACHLORODIBENZOFURAN	C18108		C12H2Cl6O	C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(C(=C(C=C3O2)Cl)Cl)Cl	PYUSJFJVDVSXIU-UHFFFAOYSA-N	No	7.4	373.821	0
38199	1,2,3,4,6,7,8-HEPTACHLORODIBENZOFURAN	C18111		C12HCl7O	C1=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl	WDMKCPIVJOGHBF-UHFFFAOYSA-N	No	7.9	407.782	0
19753591	thioquinone			C6H4O2S	C1=CC(=O)C(=CC1=O)S	RIXGJIUERIGEAR-UHFFFAOYSA-N	No	0.7	139.993	0
9952872	Zabofloxacin			C19H20FN5O4	CON=C1CN(CC12CNC2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5CC5)C(=O)O)F	ZNPOCLHDJCAZAH-UCQKPKSFSA-N	No	-0.6	401.15	0
177859	TOP-53			C28H36N2O7	CN(C)CCN(C)CCC1C2COC(=O)C2C(C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC	KLCCMMSKRMSMKI-QVNMXXJYSA-N	No	3	512.252	0
44322138	CHEMBL269432			C51H72N10O12	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C	CDIMJEGYWSSELL-AQJXLSMYSA-N	No	3.2	1016.533	0
10367451	Leoligin			C27H34O7	CC=C(C)C(=O)OCC1C(COC1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC	ZODXGUUEHGOUMO-HRPHUONDSA-N	No	4.8	470.23	0
442361	7,4'-Dihydroxy-8-methylflavan	C09650		C16H16O3	CC1=C(C=CC2=C1OC(CC2)C3=CC=C(C=C3)O)O	GDHZZZRERDPSTA-HNNXBMFYSA-N	No	3.5	256.11	0
14157887	7,4'-Dihydroxy-3'-methoxyflavan			C16H16O4	COC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O	GJBQOEWAEONRFS-AWEZNQCLSA-N	No	3.1	272.105	0
158280	7,4'-Dihydroxyflavan	C09641		C15H14O3	C1CC2=C(C=C(C=C2)O)OC1C3=CC=C(C=C3)O	YXMLGIGHGPSEKA-AWEZNQCLSA-N	No	3.1	242.094	0
11643509	Correolide	C13849		C40H52O16	CC(C12COC(=O)C=CC1C3(CCC4C(C3C(C2OC(=O)C)OC(=O)C)(C(C(C5(C4(CC(=C)C6C5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C	VKDXHXWBOARFPD-IHWRNOMOSA-N	No	2.4	788.326	0
128563	Salvinorin A	C20196		C23H28O8	CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4=COC=C4)C)C(=O)OC	OBSYBRPAKCASQB-AGQYDFLVSA-N	No	2.5	432.178	0
5481173	ceftazidime	"C06889;D07654"	HMDB0014582	C22H22N6O7S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	ORFOPKXBNMVMKC-DWVKKRMSSA-N	No	0.4	546.099	0
2733920	79815-20-6			C9H9NO2	C1C(NC2=CC=CC=C21)C(=O)O	QNRXNRGSOJZINA-QMMMGPOBSA-N	No	1.6	163.063	0
440745	5-Hydroxykynurenine		HMDB0012819	C10H12N2O4	C1=CC(=C(C=C1O)C(=O)CC(C(=O)O)N)N	OTDQYOVYQQZAJL-UHFFFAOYSA-N	No	-2.5	224.08	0
68643	Betahistine dihydrochloride	D03102		C8H14Cl2N2	CNCCC1=CC=CC=N1.Cl.Cl	XVDFMHARQUBJRE-UHFFFAOYSA-N	Yes	NA	208.053	0
137321956	68Ga-Neobomb1			C77H107GaN18O18	CC(C)CC(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)COCC(=O)NC5=CC=C(C=C5)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ga+3]	UWISIFIKEPIDCZ-VZJFFOHOSA-K	Yes	NA	1640.727	0
71597263	IWQYVCNFFVICFNVLKA			C108H155N23O23S2	CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CS)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)N	VOWCXSYDBWCCCF-QIBOXNKSSA-N	No	2.7	2207.114	0
164045	3-Cyano-7-ethoxycoumarin			C12H9NO3	CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N	YAFGHMIAFYQSCF-UHFFFAOYSA-N	No	2.2	215.058	0
3027782	Oxotremorine M			C11H19IN2O	C[N+](C)(C)CC#CCN1CCCC1=O.[I-]	VVLMSCJCXMBGDI-UHFFFAOYSA-M	Yes	NA	322.054	0
11667893	Motesanib	D06678		C22H23N5O	CC1(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)C	RAHBGWKEPAQNFF-UHFFFAOYSA-N	No	3.9	373.19	0
165867	Lithium phosphate			Li3O4P	[Li+].[Li+].[Li+].[O-]P(=O)([O-])[O-]	TWQULNDIKKJZPH-UHFFFAOYSA-K	Yes	NA	116.001	0
586675	1,4,7,10-Tetraaza-2,6-pyridinophane			C11H18N4	C1CNCC2=NC(=CC=C2)CNCCN1	LNMUPMQUMCDOKO-UHFFFAOYSA-N	No	-1	206.153	0
177368	182346-21-0			C12H5Br5O	C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2)Br)Br)Br	DMLQSUZPTTUUDP-UHFFFAOYSA-N	No	6.9	563.622	0
71312079	Cbz-IETD-AFC			C37H42F3N5O13	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)OCC3=CC=CC=C3	RCIFCAJYIPUCJW-QXPVPWKFSA-N	No	1.7	821.273	0
133669	Hydroxynorketamine			C12H14ClNO2	C1CC(C(=O)C(C1)(C2=CC=CC=C2Cl)N)O	CFBVGSWSOJBYGC-UHFFFAOYSA-N	No	1.5	239.071	0
7523	2-ETHYLPYRIDINE			C7H9N	CCC1=CC=CC=N1	NRGGMCIBEHEAIL-UHFFFAOYSA-N	No	1.7	107.073	0
119104	1'-Acetoxychavicol acetate	C10426	HMDB0041006	C13H14O4	CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N	No	2.2	234.089	0
45093678	(E)-3-(3,4-Dihydroxyphenyl)-N-propylacrylamide			C12H15NO3	CCCNC(=O)C=CC1=CC(=C(C=C1)O)O	RUEAFFGYGBHHJS-GQCTYLIASA-N	No	1.9	221.105	0
10082261	(E)-Propyl 3-(3,4-dihydroxyphenyl)acrylate			C12H14O4	CCCOC(=O)C=CC1=CC(=C(C=C1)O)O	BPJXSLLUNRTWHM-GQCTYLIASA-N	No	3.2	222.089	0
46866319	NS-018			C21H20FN7	CC(C1=CC=C(C=C1)F)NC2=CC(=CC(=N2)NC3=NC=CN=C3)C4=CN(N=C4)C	UQTPDWDAYHAZNT-AWEZNQCLSA-N	No	3.2	389.176	0
15984937	Camicinal	D10330		C25H33FN4O	CC1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC(=CC=C4)F	RZKDEGZIFSJVNA-IBGZPJMESA-N	No	3.3	424.264	0
5274271	purine-2,6-dione			C5H2N4O2	C1=NC2=NC(=O)NC(=O)C2=N1	FAIAJSOSTNJZCI-UHFFFAOYSA-N	No	-0.8	150.018	0
24935	SODIUM TELLURITE			Na2O3Te	[O-][Te](=O)[O-].[Na+].[Na+]	VOADVZVYWFSHSM-UHFFFAOYSA-L	Yes	NA	223.871	0
12699854	Na2PdCl4			Cl4Na2Pd	[Na+].[Na+].[Cl-].[Cl-].Cl[Pd]Cl	ZIXLZKBNIAXVBE-UHFFFAOYSA-J	Yes	NA	293.755	0
5708351	14-Deoxy-11,12-didehydroandrographolide			C20H28O4	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O	XMJAJFVLHDIEHF-CRBRZBHVSA-N	No	3.2	332.199	0
16760569	115103-85-0			C26H26ClN2NaO3S2	CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)[O-].[Na+]	XNAYQOBPAXEYLI-AAGWESIMSA-M	Yes	NA	536.097	0
101987864	AV-17			C41H45N3NaO6S2+	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC3=CC(=CC=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+]	FJBHGWADYLMEJG-UHFFFAOYSA-N	Yes	NA	762.265	1
155240	Hydroxytyrosol Acetate			C10H12O4	CC(=O)OCCC1=CC(=C(C=C1)O)O	FGJGLFPNIZXRLV-UHFFFAOYSA-N	No	-0.1	196.074	0
129850067	hydroxytyrosol acetate sulphate			C13H15NO13S	CC(=O)OOS(=O)(=O)OOC(=O)COC(=O)C(CC1=C(C(=C(C=C1)O)O)O)N	JLMHVOFXVNOVCX-UHFFFAOYSA-N	No	-0.2	425.026	0
45102599	E6446			C27H35N3O3	C1CCN(C1)CCCOC2=CC=C(C=C2)C3=NC4=C(O3)C=C(C=C4)OCCCN5CCCC5	YMYJXFUPMPMETB-UHFFFAOYSA-N	No	5.1	449.268	0
49863420	CEFTOLOZANE			C23H31N12O8S2+	CC(C)(C(=O)O)ON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)O	JHFNIHVVXRKLEF-DCZLAGFPSA-O	No	-3.8	667.183	1
86291594	Zerbaxa			C33H42N16O13S3	CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3.CC(C)(C(=O)O)ON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)[O-]	GRHWKSLBMDQBQW-KZVOOCJBSA-N	Yes	NA	966.228	0
21130794	methylene phosphonate			CH2O3P+	C1O[P+](=O)O1	HAJNMZZZSOQKNM-UHFFFAOYSA-N	No	-0.2	92.974	1
14353979	3-Dehydroteasterone			C28H46O4	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)O)O	SVBMASFUJDIDJC-XFJIFGBKSA-N	No	5.3	446.34	0
197856	Samorin			C28H27Cl2N7	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N.Cl.[Cl-]	URSFPCGNENDEFB-UHFFFAOYSA-N	Yes	NA	531.17	0
15817734	Oxaziridine			CH3NO	C1NO1	SJGALSBBFTYSBA-UHFFFAOYSA-N	No	-0.3	45.021	0
261619	(RS)-Nandinine			C19H19NO4	COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)O	PQECCKIOFCWGRJ-UHFFFAOYSA-N	No	2.8	325.131	0
136097	8-Azabicyclo[3.2.1]octane			C7H13N	C1CC2CCC(C1)N2	DGGKXQQCVPAUEA-UHFFFAOYSA-N	No	1.3	111.105	0
71576543	Ciraparantag	D10868		C22H48N12O2	C1CN(CCN1CCCNC(=O)C(CCCN=C(N)N)N)CCCNC(=O)C(CCCN=C(N)N)N	HRDUUSCYRPOMSO-ROUUACIJSA-N	No	-4	512.402	0
9808430	SCHEMBL98164			C37H59O3P	CCCCCCCCOP1OC2=C(C=C(C=C2CC3=CC(=CC(=C3O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C	FGYJSJUSODGXAR-UHFFFAOYSA-N	No	13.8	582.42	0
78357783	Mutant EGFR inhibitor			C27H30ClN7O2	CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=C(C(=N2)C3=CNC4=CC=CC=C43)Cl)OC	SUPQPCQJBYPRPC-UHFFFAOYSA-N	No	4.4	519.215	0
57335384	Rociletinib	D10858		C27H28F3N7O3	CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC	HUFOZJXAKZVRNJ-UHFFFAOYSA-N	No	4	555.221	0
26524	Methylene dinitramine			CH4N4O4	C(N[N+](=O)[O-])N[N+](=O)[O-]	HSMJRIUFXFAZSY-UHFFFAOYSA-N	No	0.9	136.023	0
156831	Echinoside A			C54H88NaO26S+	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CC(C67C5(CCC6(C(OC7=O)(C)CCCC(C)C)O)C)O)C)OS(=O)(=O)O)O)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)OC)O)O.[Na+]	JEBRMYZXRSTSKU-UHFFFAOYSA-N	Yes	NA	1207.518	1
129849184	1-(propan-2-ylamino)-4-propoxy-9h-thioxanthen-9-one			C19H21NO2S	CCCOC1=C2C(=C(C=C1)NC(C)C)C(=O)C3=CC=CC=C3S2	WSGJZLXORFAFSU-UHFFFAOYSA-N	No	5.7	327.129	0
21297616	7-amino benzodiazepine			C9H9N3	C1=CC2=C(C=CC(=C2)N)NN=C1	KJFKFSNXPVLSDF-UHFFFAOYSA-N	No	1.2	159.08	0
68978	Trimethylarsine			C3H9As	C[As](C)C	HTDIUWINAKAPER-UHFFFAOYSA-N	No	NA	119.992	0
104930	Trimethylarsine oxide			C3H9AsO	C[As](=O)(C)C	JWOWJQPAYGEFFK-UHFFFAOYSA-N	No	NA	135.987	0
129849055	monomethylmonothioarsonic acid			CH5AsO3S	CS[As](=O)(O)O	UXGLBYVAEXDUMM-UHFFFAOYSA-N	No	NA	171.918	0
190282	Dimethyldithioarsinic acid			C2H7AsS2	C[As](=S)(C)S	QRLDKGZYUGGRIG-UHFFFAOYSA-N	No	NA	169.921	0
5470187	Zerumbone	C20262		C15H22O	CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C	GIHNTRQPEMKFKO-SKTNYSRSSA-N	No	3.9	218.167	0
135435090	5711-37-5			C12H11N5O	C1=CC=C(C=C1)CNC2=NC3=C(C(=O)N2)NC=N3	XWNJMSJGJFSGRY-UHFFFAOYSA-N	No	0.8	241.096	0
375860	CHM-1			C16H10FNO3	C1OC2=C(O1)C=C3C(=C2)C(=O)C=C(N3)C4=CC=CC=C4F	ZMYDAPJHGNEFGQ-UHFFFAOYSA-N	No	3.1	283.064	0
11549937	emamectin B1a			C49H75NO13	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C	CXEGAUYXQAKHKJ-NSBHKLITSA-N	No	4.1	885.524	0
11650986	Emamectin benzoate			C56H81NO15	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O	GCKZANITAMOIAR-XWVCPFKXSA-N	Yes	NA	1007.561	0
11136686	emamectin B1a			C49H75NO13	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C	CXEGAUYXQAKHKJ-COFQVFHOSA-N	No	4.1	885.524	0
133082692	UNII-60487Z56XW			C8H15Cl4N4ORuS	CS(=O)C.C1=C[NH+]=CN1.C1=CN=CN1.[Cl-].[Cl-].[Cl-].[Cl-].[Ru+3]	RJZBTXZRLXLLKO-UHFFFAOYSA-K	Yes	NA	458.873	0
7428	METHYL GALLATE			C8H8O5	COC(=O)C1=CC(=C(C(=C1)O)O)O	FBSFWRHWHYMIOG-UHFFFAOYSA-N	No	0.9	184.037	0
30449771	SCHEMBL3278432			C16H9ClN2O2	C1=CC=C2C(=C1)C3=NC4=C(C=C(C=C4)N)OC3=C(C2=O)Cl	RLMPGKBGVHQLSY-UHFFFAOYSA-N	No	3.1	296.035	0
2450	bronopol	"C13034;D01577"		C3H6BrNO4	C(C(CO)([N+](=O)[O-])Br)O	LVDKZNITIUWNER-UHFFFAOYSA-N	No	-0.6	198.948	0
23672705	93882-12-3			C16H14ClN5NaO6PS	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)[O-].[Na+]	YIJFVHMIFGLKQL-DNBRLMRSSA-M	Yes	NA	492.999	0
199154	benzylidene thiazolidinedione			C10H7NO2S	C1=CC=C(C=C1)C=C2C(=O)NC(=O)S2	SGIZECXZFLAGBW-UHFFFAOYSA-N	No	2.2	205.02	0
70675710	Coveram			C51H77ClN8O15S	CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O.CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O.C(CC(C(=O)O)N)CN=C(N)N	MZISJGWEZUMGBB-DFFKMLNVSA-N	Yes	NA	1108.492	0
441381	Saponarin	C08064		C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O	HGUVPEBGCAVWID-KETMJRJWSA-N	No	-1.6	594.158	0
11515490	11-triethoxysilylundecanal			C17H36O4Si	CCO[Si](CCCCCCCCCCC=O)(OCC)OCC	SJJMMZVIBLQHLI-UHFFFAOYSA-N	No	NA	332.238	0
21887731	benzoxazocine			C10H9NO	C1=CC=C2C(=C1)C=CC=CNO2	SFVYUAJWNYVQDB-UHFFFAOYSA-N	No	3.4	159.068	0
7038	2-Benzoylpyridine			C12H9NO	C1=CC=C(C=C1)C(=O)C2=CC=CC=N2	GCSHUYKULREZSJ-UHFFFAOYSA-N	No	1.9	183.068	0
2360	Dencichine		HMDB0029402	C5H8N2O5	C(C(C(=O)O)N)NC(=O)C(=O)O	NEEQFPMRODQIKX-UHFFFAOYSA-N	No	-4.1	176.043	0
10429254	MAFP			C21H36FO2P	CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F	KWKZCGMJGHHOKJ-ZKWNWVNESA-N	No	6.9	370.244	0
75905632	Flavocoxid			C36H32O17	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	RUHBLVMPEWOINY-SGEIIMTNSA-N	Yes	NA	736.164	0
6161490	13-Octadecenoic acid			C18H34O2	CCCCC=CCCCCCCCCCCCC(=O)O	BDLLSHRIFPDGQB-AATRIKPKSA-N	No	7.2	282.256	0
21117083	glyceraldehyde lactate			C6H10O6	CC(C(=O)OC(=O)C(CO)O)O	PAQKDJFUYKNCJP-UHFFFAOYSA-N	No	-1.7	178.048	0
14350	Caryophylene oxide		HMDB0036789	C15H24O	CC1(CC2C1CCC3(C(O3)CCC2=C)C)C	NVEQFIOZRFFVFW-UHFFFAOYSA-N	No	3.6	220.183	0
24585	Isopulegol		HMDB0036077	C10H18O	CC1CCC(C(C1)O)C(=C)C	ZYTMANIQRDEHIO-UHFFFAOYSA-N	No	3	154.136	0
29025	VERBENONE	C09913		C10H14O	CC1=CC(=O)C2CC1C2(C)C	DCSCXTJOXBUFGB-UHFFFAOYSA-N	No	1.6	150.104	0
71777	Lufenuron	"D08150;C18434"		C17H8Cl2F8N2O3	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F	PWPJGUXAGUPAHP-UHFFFAOYSA-N	No	6.4	509.978	0
107968	S-Methyl-L-thiocitrulline			C7H15N3O2S	CSC(=NCCCC(C(=O)O)N)N	NGVMVBQRKZPFLB-YFKPBYRVSA-N	No	-2.7	205.088	0
25025860	2-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)ethyl)phenyl)pyridine			C22H27N3	CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=N3	WVAKRQOMAINQPU-UHFFFAOYSA-N	No	5.5	333.22	0
70406734	otc hydrochloride			C4H6ClNO3S	C1C(NC(=O)S1)C(=O)O.Cl	CIXKSKYMFQOHNI-DKWTVANSSA-N	Yes	NA	182.976	0
24728718	Paclitaxol			C48H55NO14	CC1CC(C2(C(C1(CO)OC(=O)C)C(C3(CC(C(=C(C3(C)C)C(C2=O)OC(=O)C)C)OC(=O)C(C(C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)C)O	XRRZWHGZGCBEMT-UHFFFAOYSA-N	No	2.9	869.362	0
53464577	CHEMBL2048746			C17H14N2O4S	C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C=CC(=C3)C=CC(=O)NO	NBHWQUHEYOFBKG-VQHVLOKHSA-N	No	2.4	342.067	0
131750182	Kutkin			C23H28O12	COC1=C(C=CC(=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O)OC(=O)C=CC3=CC=CC=C3.O.O	XSIQHIDJSCQWBB-QHJBZRDQSA-N	Yes	NA	496.158	0
25025295	Telotristat			C25H22ClF3N6O3	CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)CC(C(=O)O)N)N	NCLGDOBQAWBXRA-HXBUSHRASA-N	No	2.1	546.139	0
25253377	Telotristat etiprate	D09975		C36H35ClF3N7O6	CCOC(=O)C(CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)OC(C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)N.C1=CC=C(C=C1)C(=O)NCC(=O)O	XSFPZBUIBYMVEA-CELUQASASA-N	Yes	NA	753.229	0
9811567	Seretide			C50H68F3NO9S	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF.C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	YYAZJTUGSQOFHG-RZFXJYHSSA-N	Yes	NA	915.457	0
6483431	Islatravir			C12H12FN5O3	C#CC1(C(CC(O1)N2C=NC3=C2N=C(N=C3N)F)O)CO	IKKXOSBHLYMWAE-QRPMWFLTSA-N	No	-0.6	293.092	0
10173277	Apilimod			C23H26N6O2	CC1=CC=CC(=C1)C=NNC2=NC(=NC(=C2)N3CCOCC3)OCCC4=CC=CC=N4	HSKAZIJJKRAJAV-KOEQRZSOSA-N	No	3.8	418.212	0
6433563	TAXINE			C35H47NO10	CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3O)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)C)O	KOTXAHKUCAQPQA-AAUVPWARSA-N	No	1.6	641.32	0
121443	Taxine B	C19989		C33H45NO8	CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C	XMZFIBDTPOUHMW-UHFFFAOYSA-N	No	1.7	583.315	0
7948	3,5-DIMETHYLPHENOL			C8H10O	CC1=CC(=CC(=C1)O)C	TUAMRELNJMMDMT-UHFFFAOYSA-N	No	2.4	122.073	0
9942690	Glycerol 1,2-dimethacrylate			C11H16O5	CC(=C)C(=O)OCC(CO)OC(=O)C(=C)C	UKMBKKFLJMFCSA-UHFFFAOYSA-N	No	1.3	228.1	0
59568713	MK-7145			C26H30N2O6	CC1=C(C=CC2=C1COC2=O)C(CN3CCN(CC3)CC(C4=C(C5=C(C=C4)C(=O)OC5)C)O)O	OCKGFTQIICXDQW-ZEQRLZLVSA-N	No	1.3	466.21	0
45375887	TAK-438	D10466		C21H20FN3O6S	CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3.C(=CC(=O)O)C(=O)O	ROGSHYHKHPCCJW-WLHGVMLRSA-N	Yes	NA	461.106	0
10154021	Chromium fluoride			CrF3	[F-].[F-].[F-].[Cr+3]	FTBATIJJKIIOTP-UHFFFAOYSA-K	Yes	NA	108.936	0
24808138	ST 2825			C27H28Cl2N4O5S	C1CC2(CC3N(C2=O)C(CCS3)C(=O)N)N(C1)C(=O)CC4=CC=C(C=C4)NC(=O)COC5=C(C=C(C=C5)Cl)Cl	HBLHLJXFIPCEMW-ZJSFPPFMSA-N	No	3.4	590.116	0
259803	Gamabufotalin	C16962		C24H34O5	CC12CCC(CC1CCC3C2C(CC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O	FMTLOAVOGWSPEF-KJRPADTMSA-N	No	2	402.241	0
12305198	Arenobufagin	C20035		C24H32O6	CC12CCC(CC1CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O	JGDCRWYOMWSTFC-AZGSIFHYSA-N	No	1.7	416.22	0
3086564	Tribendimidine			C28H32N6	CC(=NC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C=NC3=CC=C(C=C3)N=C(C)N(C)C)N(C)C	XOIOGKHKNQYULW-UHFFFAOYSA-N	No	3.8	452.269	0
39521	Amidantel			C13H19N3O2	CC(=NC1=CC=C(C=C1)NC(=O)COC)N(C)C	MKFMTNNOZQXQBP-UHFFFAOYSA-N	No	0.6	249.148	0
14448070	Atractylenolide II	C17886		C15H20O2	CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C	OQYBLUDOOFOBPO-KCQAQPDRSA-N	No	2.9	232.146	0
58679582	AZD-4619			C27H30O6S2	CC1=CC=C(C=C1)CCSC(CC2=CC=C(C=C2)CCOC3=CC=C(C=C3)OS(=O)(=O)C)C(=O)O	CIHMPKKTGUOBBS-UHFFFAOYSA-N	No	6.2	514.148	0
10074640	Masitinib	D10229		C28H30N6OS	CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC(=CS4)C5=CN=CC=C5	WJEOLQLKVOPQFV-UHFFFAOYSA-N	No	4.3	498.22	0
25024769	Masitinib mesylate			C29H34N6O4S2	CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC(=CS4)C5=CN=CC=C5.CS(=O)(=O)O	TXCWBWKVIZGWEQ-UHFFFAOYSA-N	Yes	NA	594.208	0
73337	Magnoflorine	C09581		C20H24NO4+	C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C	YLRXAIKMLINXQY-ZDUSSCGKSA-O	No	2.7	342.171	1
20055073	Worenine	C17083		C20H16NO4+	CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4	LCXREBMNASQAOC-UHFFFAOYSA-N	No	3.9	334.108	1
15895902	Parecoxib sodium	D03717		C19H17N2NaO4S	CCC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C.[Na+]	HQPVVKXJNZEAFW-UHFFFAOYSA-M	Yes	NA	392.081	0
65084	Gallocatechin	C12127	HMDB0038365	C15H14O7	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O	XMOCLSLCDHWDHP-SWLSCSKDSA-N	No	0	306.074	0
23716905	lithium triborate			B3LiO5	[Li+].B(=O)OB([O-])OB=O	VCZFPTGOQQOZGI-UHFFFAOYSA-N	Yes	NA	120.018	0
59819	Phellodendrine			C20H24NO4+	C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC	RBBVPNQTBKHOEQ-BJQOMGFOSA-O	No	2.6	342.171	1
22464	4-PENTYNOIC ACID			C5H6O2	C#CCCC(=O)O	MLBYLEUJXUBIJJ-UHFFFAOYSA-N	No	0.3	98.037	0
121231406	5A peptide			C197H303N47O56+8	CC(C)CC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCC[NH3+])C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(C)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CC(=O)O)N	OYZAXFNMQKBGDU-GNGNDROBSA-V	No	-24.8	4225.237	8
112412	70321-86-7			C30H29N3O	CC(C)(C1=CC=CC=C1)C2=CC(=C(C(=C2)N3N=C4C=CC=CC4=N3)O)C(C)(C)C5=CC=CC=C5	OLFNXLXEGXRUOI-UHFFFAOYSA-N	No	8.6	447.231	0
33263	25973-55-1			C22H29N3O	CCC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)C(C)(C)CC	ZMWRRFHBXARRRT-UHFFFAOYSA-N	No	7.4	351.231	0
24795088	Mapracorat	D10136		C25H26F4N2O2	CC1=NC2=C(C=C1)C(=CC=C2)NCC(CC(C)(C)C3=C4C(=CC(=C3)F)CCO4)(C(F)(F)F)O	VJGFOYBQOIPQFY-XMMPIXPASA-N	No	6.2	462.193	0
25262965	AZD8055			C25H31N5O4	CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOCC5C	KVLFRAWTRWDEDF-IRXDYDNUSA-N	No	2.6	465.238	0
9870009	Prucalopride succinate	D10152		C22H32ClN3O7	COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)N)Cl.C(CC(=O)O)C(=O)O	QZRSNVSQLGRAID-UHFFFAOYSA-N	Yes	NA	485.193	0
9900462	calcium picolinate			C12H8CaN2O4	C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].[Ca+2]	DLHXTEGKGWRZCW-UHFFFAOYSA-L	Yes	NA	284.011	0
196879	(2S)-2-amino-3-[(2-chloroacetyl)amino]propanoic acid			C5H9ClN2O3	C(C(C(=O)O)N)NC(=O)CCl	FOJRYNHRKWPSMC-VKHMYHEASA-N	No	-3.4	180.03	0
13422573	Rohitukine			C16H19NO5	CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3CCN(CC3O)C	MOCVYVBNJQIVOV-TVQRCGJNSA-N	No	1.4	305.126	0
9939545	118291-90-0			C24H34ClNO18	C1=CC(=C(C=C1[N+](=O)[O-])Cl)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O	KMYYNUOXSFGLNX-XFNLHOCBSA-N	No	-4.1	659.146	0
5281126	Punicic acid	C08364		C18H30O2	CCCCC=CC=CC=CCCCCCCCC(=O)O	CUXYLFPMQMFGPL-BGDVVUGTSA-N	No	6.4	278.225	0
10220323	887603-94-3			C15H12N2O	C1C2=CC=CC=C2CC13C(=O)N=C4N3C=CC=C4	QZWYXEBIQWJXAR-UHFFFAOYSA-N	No	1.9	236.095	0
132569382	Soy-ghretropin			C58H88N18O16	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)N	RZDOODCCVHDNTO-IJXJCFDCSA-N	No	-8.2	1292.663	0
6440621	(2S)-2-acetamido-N-[(3S,6S,13E)-14-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propanoyl]amino]-3-(4H-imidazol-4-ylmethyl)-2,5,8,15-tetraoxo-1,4,9-triazacyclopentadec-13-en-6-yl]hexanamide			C54H71N15O9	CCCCC(C(=O)NC1CC(=O)NCCCC=C(C(=O)NC(=O)C(NC1=O)CC2C=NC=N2)NC(=O)C(CC3CNC4=CC=CC=C34)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)NC(=O)C	ORTUTLYEGOSCRP-ATNXLWBUSA-N	No	0.6	1073.556	0
104926	CYFLUTHRIN	"C10982;D07761"		C22H18Cl2FNO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C	QQODLKZGRKWIFG-UHFFFAOYSA-N	No	6.2	433.065	0
10926754	Fargesin			C21H22O6	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC	AWOGQCSIVCQXBT-LATRNWQMSA-N	No	2.8	370.142	0
10021692	Fallypride			C20H29FN2O3	COC1=C(C(=CC(=C1)CCCF)C(=O)NCC2CCCN2CC=C)OC	OABRYNHZQBZDMG-INIZCTEOSA-N	No	3.3	364.216	0
23662413	Gram's iodine			I3K	[K+].[I-].II	XUEKKCJEQVGHQZ-UHFFFAOYSA-M	Yes	NA	419.677	0
135659048	ABVD protocol			C134H181N28O42S3+	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.CN(C)N=NC1=C(NC=N1)C(=O)N	KZNOOSQNQCSFMS-SHHOXWBLSA-O	Yes	NA	2951.208	1
87858248	322455-70-9			C84H140N14O18S	CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC	VJJLLNHELGKSNA-YWKNMTRCSA-N	No	6.4	1665.019	0
335418	pyrazolo[1,5-a]pyrimidin-7(4H)-one			C6H5N3O	C1=CNN2C1=NC=CC2=O	BUEFDJQUUGMUJO-UHFFFAOYSA-N	No	-0.4	135.043	0
71741532	3-Methylmethcathinone			C11H15NO	CC1=CC=CC(=C1)C(=O)C(C)NC	QDNXSIYWHYGMCD-UHFFFAOYSA-N	No	2	177.115	0
21120291	3-carboxy-4-methyl-5-propyl-2-furanpropanoate			C12H15O5-	CCCC1=C(C(=C(O1)CCC(=O)[O-])C(=O)O)C	WMCQWXZMVIETAO-UHFFFAOYSA-M	No	2.5	239.092	-1
96359892	UNII-IM3DU3HN0L			C21H22ClNO8S	C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O	TUBQAJBXTWIXFX-CLCCAKIRSA-N	No	-0.4	483.075	0
5281387	Ophiobolin A	C09145		C25H36O4	CC1CC(OC12CCC3(C2CC=C(C4C(C3)C(CC4=O)(C)O)C=O)C)C=C(C)C	MWYYLZRWWNBROW-BDZRSQQBSA-N	No	3.5	400.261	0
4598	Ophiobolin A			C25H36O4	CC1CC(OC12CCC3(C2CC=C(C4C(C3)C(CC4=O)(C)O)C=O)C)C=C(C)C	MWYYLZRWWNBROW-UHFFFAOYSA-N	No	3.5	400.261	0
11440895	CP-645			C21H23N3O5	CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)NCC3=CC(=O)C(=CN3C)O	YCTVLPWBKWKFJZ-UHFFFAOYSA-N	No	2.5	397.164	0
87214463	pyrazole triol			C3H4N2O3	C1(=C(NNC1=O)O)O	IZDIUTIBXPSGOA-UHFFFAOYSA-N	No	-0.6	116.022	0
455806	(9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate			C18H18O7	CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C	YJOWXMGENDGFDH-UHFFFAOYSA-N	No	2	346.105	0
6440498	6',7'-dihydroxy Bergamottin			C21H24O6	CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC(C(C)(C)O)O	IXZUPBUEKFXTSD-MDWZMJQESA-N	No	3.4	372.157	0
9946625	Epoxybergamottin			C21H22O5	CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC4C(O4)(C)C	OOKSPQLCQUBEKU-MDWZMJQESA-N	No	4.3	354.147	0
5471349	Bergamottin			C21H22O4	CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C	DBMJZOMNXBSRED-OQLLNIDSSA-N	No	5.6	338.152	0
636489	GUAIANOLIDE			C19H20O5	CC1=C2C(C3C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O3)C(=CC2=O)C	KFNIILPAQWDAJK-XLNGHYISSA-N	No	2.1	328.131	0
159861	Gracillin	C08901		C45H72O17	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	YQEMAEKYNNOCBY-IEMDQPGHSA-N	No	1.4	884.477	0
578305	Artemisic acid			C15H22O2	CC1CCC(C2C1CCC(=C2)C)C(=C)C(=O)O	PLQMEXSCSAIXGB-UHFFFAOYSA-N	No	3.8	234.162	0
6917733	Bisoprolol fumarate			C22H35NO8	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=CC(=O)O)C(=O)O	RZPZLFIUFMNCLY-WLHGVMLRSA-N	Yes	NA	441.236	0
98608	Phellopterin	C17047		C17H16O5	CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C	BMLZFLQMBMYVHG-UHFFFAOYSA-N	No	3.8	300.1	0
414532	nor-Mephedrone			C10H13NO	CC1=CC=C(C=C1)C(=O)C(C)N	OHULHWHSUJEYIT-UHFFFAOYSA-N	No	1.5	163.1	0
9854320	UNII-2719UAHUA8			C50H77NO13	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)O	ZHYGVVKSAGDVDY-QQQXYHJWSA-N	No	5.5	899.539	0
11856871	Sophorolipid			C34H58O15	CC(CCCCCCC=CCCCCCCCC(=O)O)OC1C(C(C(C(O1)COC(=O)C)O)O)OC2C(C(C(C(O2)COC(=O)C)O)O)O	ZTOKUMPYMPKCFX-CZNUEWPDSA-N	No	2.4	706.378	0
409518	Rhynchophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-UHFFFAOYSA-N	No	2.3	384.205	0
3501942	N-DESMETHYLVENLAFAXINE		HMDB0013892	C16H25NO2	CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	MKAFOJAJJMUXLW-UHFFFAOYSA-N	No	3	263.189	0
1088438	Nodinitib-1			C14H13N3O2S	CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N	SRFABRWQVPCPRG-UHFFFAOYSA-N	No	3.2	287.073	0
6441269	Marein			C21H22O11	C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O	XGEYXJDOVMEJNG-HTFDPZBKSA-N	No	0.7	450.116	0
3467590	STO-609			C19H10N2O3	C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=CC5=C(C=CC3=C54)C(=O)O	MYKOWOGZBMOVBJ-UHFFFAOYSA-N	No	3.5	314.069	0
174375	Pigment Red 254			C18H10Cl2N2O2	C1=CC(=CC=C1C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=C(C=C4)Cl)Cl	IWCLHLSTAOEFCW-UHFFFAOYSA-N	No	4.6	356.012	0
2724065	Acid Red 26			C18H14N2Na2O7S2	CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]	YJVBLROMQZEFPA-UHFFFAOYSA-L	Yes	NA	480.004	0
23363597	Diketopyrrolopyrrole			C6H2N2O2	C1=CN=C2C1=NC(=O)C2=O	FYNROBRQIVCIQF-UHFFFAOYSA-N	No	-0.5	134.012	0
24712	8062-15-5			C20H26O10S2	COC1=CC=CC(=C1O)CC(CS(=O)(=O)O)OC2=C(C=C(C=C2)CCCS(=O)(=O)O)OC	FOGYNLXERPKEGN-UHFFFAOYSA-N	No	1.9	490.097	0
120942	Copper citrate			C6H8Cu2O7+4	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Cu+2].[Cu+2]	XKKOEIQWOHLHQM-UHFFFAOYSA-N	Yes	NA	317.886	4
82124	1,4-Bis(diphenylphosphino)butane			C28H28P2	C1=CC=C(C=C1)P(CCCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	BCJVBDBJSMFBRW-UHFFFAOYSA-N	No	6.6	426.167	0
129674769	3-mercaptopyruvate sulfur			C6H6O6S3	C(C(=O)C(=O)OSOC(=O)C(=O)CS)S	QGLRILZPKFICMK-UHFFFAOYSA-N	No	1	269.933	0
817368	4-iodo-6-phenylpyrimidine			C10H7IN2	C1=CC=C(C=C1)C2=CC(=NC=N2)I	ZTCJXHNJVLUUMR-UHFFFAOYSA-N	No	2.6	281.965	0
101419926	dimethylellagic acid glucuronide			C22H18O14	COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)OC5C(C(C(C(O5)C(=O)O)O)O)O)O	KHTUHWMIAVJRJS-DWWGFAENSA-N	No	0.2	506.07	0
129676255	creatine glutamate			C9H16N4O6	CN(CC(=O)OOC(=O)C(CCC(=O)O)N)C(=N)N	OBMGRFSQANUAQL-RXMQYKEDSA-N	No	-4.1	276.107	0
33287	dimethyldiallylammonium			C8H16N+	C[N+](C)(CC=C)CC=C	YIOJGTBNHQAVBO-UHFFFAOYSA-N	No	1.6	126.128	1
134694273	UNII-QL6A9B13HW			C167H252N42O55	CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NCC(=O)NCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC6=CNC=N6)N)C(=O)O	YEKUUBPJRPXMBM-PTCFZACGSA-N	No	-7.9	3726.825	0
73297	Hederacoside C			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	RYHDIBJJJRNDSX-PCYDYEHUSA-N	No	-2	1220.619	0
21630094	Hederacoside D			C53H86O22	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O	UEHILKCNLIKLEV-LXABABOZSA-N	No	-0.9	1074.561	0
16219858	S-Petasin			C19H26O3S	CC1C(CCC2=CC(=O)C(CC12C)C(=C)C)OC(=O)C=CSC	OHANKWLYFDFHOJ-RFTFGCRPSA-N	No	4.1	334.16	0
5281526	Petasin	C09706		C20H28O3	CC=C(C)C(=O)OC1CCC2=CC(=O)C(CC2(C1C)C)C(=C)C	ISTBXSFGFOYLTM-NZEDGPFZSA-N	No	4.6	316.204	0
636380	Fondaparinux sodium	D01844		C31H43N3Na10O49S8	COC1C(C(C(C(O1)COS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)[O-])OC3C(C(C(C(O3)COS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)[O-])OC5C(C(C(C(O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	XEKSTYNIJLDDAZ-JASSWCPGSA-D	Yes	NA	1726.771	0
11995575	CHEMBL437110			C49H70N10O10S2	CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5CCCCC5)NC(=O)C(C)N	BKBNRUZZGBUWOM-KOOAXUMWSA-N	No	1.4	1022.472	0
115196	Brassinolide	C08814		C28H48O6	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O	IXVMHGVQKLDRKH-KNBKMWSGSA-N	No	4.8	480.345	0
6918037	Dotarem	D03355		C23H42GdN5O13	CNCC(C(C(C(CO)O)O)O)O.C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	RYHQMKVRYNEBNJ-BMWGJIJESA-K	Yes	NA	754.202	0
441082	conessine	C06545		C24H40N2	CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1C	GPLGAQQQNWMVMM-MYAJQUOBSA-N	No	4.9	356.319	0
71254032	B-Raf inhibitor			C29H31F3N6O2	CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC5=C4C=C(N5)C)C(F)(F)F	RWNAOXLCVXJMGM-UHFFFAOYSA-N	No	5	552.246	0
132594558	BEH-TEBP			C14H16Br4O2	CCCCC(C)COC(=O)C1=CC(=C(C(=C1Br)Br)Br)Br	GCXSEPMCYLQEHM-UHFFFAOYSA-N	No	7.3	535.784	0
45258277	kb NB 142-70			C11H9NO2S2	C1CSC2=C(C(=O)N1)SC3=C2C=C(C=C3)O	DHUAGGSHTKPOHU-UHFFFAOYSA-N	No	2.5	251.007	0
23663973	SULBACTAM SODIUM	"C14001;D02223"		C8H10NNaO5S	CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])C.[Na+]	NKZMPZCWBSWAOX-IBTYICNHSA-M	Yes	NA	255.018	0
162901	aluminum gluconate			C18H33AlO21	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Al+3]	ICPMTQOYWXXMIG-OPDGVEILSA-K	Yes	NA	612.133	0
101390582	DLC-1			C114H150O6	CCCCCCCCCCOC1=CC=C(C=C1)C#CC2=C(C(=C(C(=C2C#CC3=CC=C(C=C3)OCCCCCCCCCC)C#CC4=CC=C(C=C4)OCCCCCCCCCC)C#CC5=CC=C(C=C5)OCCCCCCCCCC)C#CC6=CC=C(C=C6)OCCCCCCCCCC)C#CC7=CC=C(C=C7)OCCCCCCCCCC	NCQKBFIWVTXGCM-UHFFFAOYSA-N	No	40.9	1616.147	0
5461698	831217-40-4			C54H66N4O10	CCCCCCN(C(C1=CC(=C(C=C1)OCC(=O)OC)C(=O)OC)C(=O)NCCCC)C(=O)CCCCCN2C(=C(C(NC2=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)OCC5=CC=CC=C5)C	LDECUSDQMXVUMP-UHFFFAOYSA-N	No	9.2	930.478	0
23582776	ggstop			C13H18NO7P	COP(=O)(CCC(C(=O)O)N)OC1=CC=CC(=C1)CC(=O)O	NTFPDEDRMYYPAC-UHFFFAOYSA-N	No	-2.5	331.082	0
9816106	138853-73-3		HMDB0060851	C14H21NO2	CNCC1CCCCC1(C2=CC(=CC=C2)O)O	CJXNQQLTDXASSR-OCCSQVGLSA-N	No	2.4	235.157	0
9549297	658084-23-2			C28H30ClN5O4S	CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)C=C3C4=C(C=CC(=C4)S(=O)(=O)N(C)C5=CC(=CC=C5)Cl)NC3=O	FPYJSJDOHRDAMT-KQWNVCNZSA-N	No	3.1	567.171	0
23643975	920113-03-7			C21H21Cl2NO5	CN1CCC(C1CO)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O.Cl	OOVTUOCTLAERQD-OJMBIDBESA-N	Yes	NA	437.08	0
133065442	Cd Zn Te			CdTeZn	[Zn]=[Te].[Cd]	QWUZMTJBRUASOW-UHFFFAOYSA-N	Yes	NA	307.739	0
2735101	UNII-UX4GTH155W			C20H30N4O4S	CN1CCCC1C2=CN=CC=C2.CN1CCCC1C2=CN=CC=C2.OS(=O)(=O)O	IECQULMJVNSKDB-RCWTXCDDSA-N	Yes	NA	422.199	0
15559774	Benzoylaconine			C32H45NO10	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	DHJXZSFKLJCHLH-UHFFFAOYSA-N	No	-0.3	603.304	0
13343339	Benzoylmesaconine			C31H43NO10	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	PULWZCUZNRVAHT-UHFFFAOYSA-N	No	-0.7	589.289	0
13343337	Benzoylhypaconine			C31H43NO9	CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC	MDFCJNFOINXVSU-CBQVYLALSA-N	No	0.3	573.294	0
417761	Aconine			C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-UHFFFAOYSA-N	No	-2.5	499.278	0
6442778	18-Hete		HMDB0062302	C20H32O3	CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O	PPCHNRUZQWLEMF-XBOCNYGYSA-N	No	4.8	320.235	0
5353448	Brevetoxin 3			C50H72O14	CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)CO)O)C)C)(OC6(CC5)C)C	BKMHDYJRAAJTAD-KTKRTIGZSA-N	No	3.8	896.492	0
2773922	3-Mercaptophenylboronic acid			C6H7BO2S	B(C1=CC(=CC=C1)S)(O)O	OBCKMTLUSKYKIW-UHFFFAOYSA-N	No	NA	154.026	0
97686	1,2,4,5-Tetramethoxybenzene			C10H14O4	COC1=CC(=C(C=C1OC)OC)OC	JUVJUCAKSWHQEE-UHFFFAOYSA-N	No	1.8	198.089	0
10077130	Vorapaxar	D09765		C29H33FN2O4	CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)C	ZBGXUVOIWDMMJE-QHNZEKIYSA-N	No	5.3	492.242	0
88153487	phenoxazine-5-one			C12H9NO2	C1=CC=C2C(=C1)NC3=CC=CC=C3[O+]2[O-]	VIMKZQFYGSNULS-UHFFFAOYSA-N	No	2.7	199.063	0
6918309	168555-66-6	D09346		C18H19Na2O8P	COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OP(=O)([O-])[O-].[Na+].[Na+]	VXNQMUVMEIGUJW-XNOMRPDFSA-L	Yes	NA	440.061	0
25082621	Corazonin			C62H84N18O18	CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C5CCC(=O)N5)O	UOABGUNWRLWTJU-UHFFFAOYSA-N	No	-6	1368.621	0
18493	methylbenactyzium bromide	D01315		C21H28BrNO3	CC[N+](C)(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[Br-]	DKMVJQCQTCLYIF-UHFFFAOYSA-M	Yes	NA	421.125	0
129717448	dicarbonyl methylglyoxal			C5O4	C(=C1C(=O)C(=O)C1=O)=O	RFZXZPHROPIMRV-UHFFFAOYSA-N	No	-0.3	123.98	0
21450	4-Aminobenzohydrazide			C7H9N3O	C1=CC(=CC=C1C(=O)NN)N	WPBZMCGPFHZRHJ-UHFFFAOYSA-N	No	-0.7	151.075	0
101707	Berbine			C17H17N	C1CN2CC3=CC=CC=C3CC2C4=CC=CC=C41	BRLDZKPJJNASGG-UHFFFAOYSA-N	No	3.4	235.136	0
529065	Pyrrole, 2-pentyl			C9H15N	CCCCCC1=CC=CN1	SBEGSTRVXAZUOJ-UHFFFAOYSA-N	No	4.4	137.12	0
129712383	dimethyl dimethoxy biphenyl			C16H18O2	CC1=C(C=CC(=C1C)OC)C2=CC=C(C=C2)OC	DHWUEJAKVJSAOB-UHFFFAOYSA-N	No	4.2	242.131	0
13084	787-70-2			C14H10O4	C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C(=O)O	NEQFBGHQPUXOFH-UHFFFAOYSA-N	No	3.4	242.058	0
44250349	TM5441			C21H17ClN2O6	C1=CC(=CC(=C1)NC(=O)COCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)O)C3=COC=C3	BGGMLMAPVODXAU-UHFFFAOYSA-N	No	3.3	428.078	0
3425788	Met-Leu		HMDB0028977	C11H22N2O3S	CC(C)CC(C(=O)O)NC(=O)C(CCSC)N	PBOUVYGPDSARIS-UHFFFAOYSA-N	No	-1.8	262.135	0
260656	NSC92227			C30H50O2	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C	AJBZENLMTKDAEK-UHFFFAOYSA-N	No	8.3	442.381	0
198747	Osemozotan			C19H21NO5	C1C(OC2=CC=CC=C2O1)CNCCCOC3=CC4=C(C=C3)OCO4	MEEQBDCQPIZMLY-HNNXBMFYSA-N	No	3.1	343.142	0
56944144	Lemborexant	D11022		C22H20F2N4O2	CC1=NC(=NC=C1OCC2(CC2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)C	MUGXRYIUWFITCP-PGRDOPGGSA-N	No	3.2	410.155	0
6433107	Robenacoxib	C20708		C16H13F4NO2	CCC1=CC(=C(C=C1)NC2=C(C(=CC(=C2F)F)F)F)CC(=O)O	ZEXGDYFACFXQPF-UHFFFAOYSA-N	No	4.1	327.088	0
2396	bisindolylmaleimide i	C11238		C25H24N4O2	CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54	QMGUOJYZJKLOLH-UHFFFAOYSA-N	No	3.1	412.19	0
2950007	ML141			C22H21N3O3S	COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4	QBNZBMVRFYREHK-UHFFFAOYSA-N	No	3.6	407.13	0
44631912	Ribociclib	D10883		C23H30N8O	CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5	RHXHGRAEPCAFML-UHFFFAOYSA-N	No	2.2	434.254	0
3082457	Platinum-iridium alloy			IrPt	[Ir].[Pt]	HWLDNSXPUQTBOD-UHFFFAOYSA-N	Yes	NA	387.928	0
39253	42740-50-1			C12H2Cl8	C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl	BQFCCUSDZLKBJG-UHFFFAOYSA-N	No	8.2	429.761	0
135469232	ToCPP			C48H30N4O8	C1=CC=C(C(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7C(=O)O)C8=CC=CC=C8C(=O)O)C=C4)C9=CC=CC=C9C(=O)O)N3)C(=O)O	GQUMTQCSESILQU-UHFFFAOYSA-N	No	8.5	790.206	0
68126	3,4-Dimethoxytoluene			C9H12O2	CC1=CC(=C(C=C1)OC)OC	GYPMBQZAVBFUIZ-UHFFFAOYSA-N	No	1.9	152.084	0
117646079	MIV-247			C17H24F3N3O4	CC(C(=O)NC(CC1(CCCC1)F)C(=O)NC2(CCC2)C(=O)C(=O)N)(F)F	KKWQIWXTRXBJQV-JTQLQIEISA-N	No	1.8	391.172	0
6446406	D 511			C12H18ClNO	CC(C)(C)C(C=CC1=CC=CC=N1)O.Cl	BLMSMZGVNZNHDS-USRGLUTNSA-N	Yes	NA	227.108	0
5283451	Docosahexaenoyl Ethanolamide		HMDB0013658	C24H37NO2	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCO	GEEHOLRSGZPBSM-KUBAVDMBSA-N	No	5.3	371.282	0
135513044	Apogossypolone			C28H26O8	CC1=C(C(=O)C2=CC(=O)C(=O)C(=C2C1=O)C(C)C)C3=C(C4=CC(=C(C(=C4C(=C3C)O)C(C)C)O)O)O	PXSGRWNXASCGTJ-UHFFFAOYSA-N	No	3.8	490.163	0
3080901	Glucagon(19-29)			C61H89N15O18S	CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)N	SVHJFTNFNMWDBS-FPLSMPAJSA-N	No	-4.6	1351.623	0
10342051	ESFENVALERATE	C18147		C25H22ClNO3	CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3	NYPJDWWKZLNGGM-RPWUZVMVSA-N	No	6.2	419.129	0
3451347	N,O-Didesmethylvenlafaxine		HMDB0060852	C15H23NO2	CNCC(C1=CC=C(C=C1)O)C2(CCCCC2)O	MMSWXJSQCAEDLK-UHFFFAOYSA-N	No	2.7	249.173	0
158845	Curculigoside			C22H26O11	COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O	SJJRKHVKAXVFJQ-QKYBYQKWSA-N	No	0.7	466.148	0
22342009	Gly-Cys		HMDB0028838	C5H10N2O3S	C(C(C(=O)O)NC(=O)CN)S	MFBYPDKTAJXHNI-UHFFFAOYSA-N	No	-3.7	178.041	0
16186213	GlucaGen			C153H226ClN43O49S	CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC7=CN=CN7)N.Cl	RKGLLHCSSVJTAN-YYICOITRSA-N	Yes	NA	3517.596	0
91691547	r-limonene			C10H16O3	CC(=C)C1CCC2(OC(C1)OO2)C	JRFITZGBELIFQM-UHFFFAOYSA-N	No	2.6	184.11	0
94221	(-)-trans-Carveol	C00964	"HMDB0003450;HMDB0059608"	C10H16O	CC1=CCC(CC1O)C(=C)C	BAVONGHXFVOKBV-ZJUUUORDSA-N	No	2.1	152.12	0
42607325	2-chlorohexadecanal			C16H31ClO	CCCCCCCCCCCCCCC(C=O)Cl	AUGQGGLBBDGNTG-UHFFFAOYSA-N	No	7.6	274.206	0
13059777	2-chlorooctadecanoic acid			C18H35ClO2	CCCCCCCCCCCCCCCCC(C(=O)O)Cl	DQNLLSNNESIVOE-UHFFFAOYSA-N	No	8.7	318.233	0
165067	delta-1-Piperideine-6-carboxylate		"HMDB0012130;HMDB0062589"	C6H9NO2	C1CC=NC(C1)C(=O)O	CSDPVAKVEWETFG-UHFFFAOYSA-N	No	-0.1	127.063	0
4501	Nitidine	C09595		C21H18NO4+	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC	KKMPSGJPCCJYRV-UHFFFAOYSA-N	No	4.6	348.124	1
12407248	Benzophenanthridine			C17H11N	C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4N=C3	OWUNMSGLMUPGEZ-UHFFFAOYSA-N	No	4.7	229.089	0
6918260	Larotaxel			C45H53NO14	CC1=C2C(C(=O)C34CC3CC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=CC=CC=C6)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)OC(=O)C	DXOJIXGRFSHVKA-BZVZGCBYSA-N	No	2.7	831.347	0
445709	Yellow Iron Oxide			FeH6O3	O.O.O.[Fe]	FLTRNWIFKITPIO-UHFFFAOYSA-N	Yes	NA	109.967	0
5311397	CHEMBL410363			C57H81N13O12	CCC(C)C(C(=O)O)NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C	DOSXOGUJJBDRGQ-VUBDHFCFSA-N	No	-1.3	1139.613	0
9832804	Daivobet			C55H77FO10	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC.CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	CNXNMLQATFFYLX-ICTDYHGOSA-N	Yes	NA	916.55	0
5273755	Eupatilin	C10040	HMDB0029469	C18H16O7	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC)O)OC	DRRWBCNQOKKKOL-UHFFFAOYSA-N	No	2.9	344.09	0
75918	Yellow acid			C12H9N3Na2O6S2	C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	FPVGTPBMTFTMRT-UHFFFAOYSA-L	Yes	NA	400.973	0
44607803	sorbitol diacrylate			C12H18O8	C=CC(=O)OCC(C(C(C(COC(=O)C=C)O)O)O)O	FKGNJSNSYBVIBL-IWXIMVSXSA-N	No	-1.3	290.1	0
25107716	LP-211			C30H34N4O	C1CN(CCN1CCCCCC(=O)NCC2=CC=C(C=C2)C#N)C3=CC=CC=C3C4=CC=CC=C4	BQEDZLDNNBDKDS-UHFFFAOYSA-N	No	5	466.273	0
135438569	Vardenafil hydrochloride	D09989		C23H33ClN6O4S	CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C.Cl	XCMULUAPJXCOHI-UHFFFAOYSA-N	Yes	NA	524.197	0
16135717	249537-73-3			C75H118N20O22S	CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)CNC(=O)C(C)NC(=O)C(CCSC)N	QPMHUXBSHGAVGD-MCDIZDEASA-N	No	-3.6	1682.845	0
21591148	Isoangustone A		HMDB0038905	C25H26O6	CC(=CCC1=C(C(=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)CC=C(C)C)O)O)O)C	QNLGNISMYMFVHP-UHFFFAOYSA-N	No	6.2	422.173	0
480865	Licoricidin	C16986		C26H32O5	CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)O)CC=C(C)C)OC)O)C	GBRZTUJCDFSIHM-KRWDZBQOSA-N	No	6.4	424.225	0
7838	ALLYL GLYCIDYL ETHER			C6H10O2	C=CCOCC1CO1	LSWYGACWGAICNM-UHFFFAOYSA-N	No	0.4	114.068	0
326	4-isopropylbenzaldehyde	C06577	HMDB0002214	C10H12O	CC(C)C1=CC=C(C=C1)C=O	WTWBUQJHJGUZCY-UHFFFAOYSA-N	No	2.7	148.089	0
66173	Tetrahydrothiopyran-4-one			C5H8OS	C1CSCCC1=O	OVRJVKCZJCNSOW-UHFFFAOYSA-N	No	0.3	116.03	0
92770	Nepetalactone		HMDB0035063	C10H14O2	CC1CCC2C1C(=O)OC=C2C	ZDKZHVNKFOXMND-UHFFFAOYSA-N	No	1.9	166.099	0
7633	Dmpec acetate		HMDB0034556	C13H18O2	CC(=O)OC(C)(C)CCC1=CC=CC=C1	ZXFNOEJFYLQUSB-UHFFFAOYSA-N	No	3	206.131	0
71091807	MMAF			C39H65N5O8	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC	MFRNYXJJRJQHNW-SXPXGLLRSA-N	No	2.1	731.483	0
5280781	Sissotrin	C05376		C22H22O10	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O	LFEUICHQZGNOHD-RECXWPGBSA-N	No	1.2	446.121	0
67986221	PTC299			C25H20Cl2N2O3	COC1=CC=C(C=C1)C2C3=C(CCN2C(=O)OC4=CC=C(C=C4)Cl)C5=C(N3)C=CC(=C5)Cl	SRSHBZRURUNOSM-XMMPIXPASA-N	No	6.3	466.085	0
13347	867-44-7			C4H14N4O4S3	CSC(=N)N.CSC(=N)N.OS(=O)(=O)O	BZZXQZOBAUXLHZ-UHFFFAOYSA-N	Yes	NA	278.018	0
9802884	Pradofloxacin			C21H21FN4O3	C1CC2CN(CC2NC1)C3=C(C=C4C(=C3C#N)N(C=C(C4=O)C(=O)O)C5CC5)F	LZLXHGFNOWILIY-APPDUMDISA-N	No	0.4	396.16	0
440326	2-methyl-3-hydroxybutyryl-CoA		HMDB0001356	C26H44N7O18P3S	CC(C(C)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	PEKYNTFSOBAABV-SYASONGASA-N	No	-5.4	867.168	0
11966223	2-methylacetoacetate			C5H7O3-	CC(C(=O)C)C(=O)[O-]	GCXJINGJZAOJHR-UHFFFAOYSA-M	No	0.9	115.04	-1
27861	Indomethacin ethyl ester			C21H20ClNO4	CCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C	COIRSVPTDJIIKY-UHFFFAOYSA-N	No	5	385.108	0
5789754	Lobophytamide L5		HMDB0000831	C42H83NO3	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	ZJVVOYPTFQEGPH-MHAUTQJVSA-N	No	17.2	649.637	0
69619	678-39-7			C10H5F17O	C(CO)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	JJUBFBTUBACDHW-UHFFFAOYSA-N	No	5.7	464.007	0
29921324	UNII-4TNV157KEQ			C22H31NO3	CN1CC2CCCC(C1)C2OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O	ROZOEEGFKDFEFP-JLPZCGHASA-N	No	4.2	357.23	0
23670874	Cefovecin sodium			C17H18N5NaO6S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C4CCCO4)C(=O)[O-].[Na+]	QRIBXVGHDLFNNE-BMCBYEKFSA-M	Yes	NA	475.06	0
99586	Aurofusarin			C30H18O12	CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=CC6=C(C(=O)C=C(O6)C)C(=C5C4=O)O)OC	VSWWTKVILIZDGX-UHFFFAOYSA-N	No	3.4	570.08	0
98770	17332-43-3			C16H15NO3	CC1=C(C(=CC=C1)NC(=O)C2=CC=CC=C2C(=O)O)C	NANJTVUHWVLWBC-UHFFFAOYSA-N	No	2.5	269.105	0
444749	carbon carbon			C2H8	C.C	CREMABGTGYGIQB-UHFFFAOYSA-N	Yes	NA	32.063	0
16667503	CHLOROPHYLL			C55H72MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]	ATNHDLDRLWWWCB-AENOIHSZSA-M	Yes	NA	892.535	0
73024	Methylene violet			C14H12N2OS	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=O)C=C3S2	ALJHHTHBYJROOG-UHFFFAOYSA-N	No	2.1	256.067	0
124025	Proanthocyanidin A2	C10237	HMDB0037655	C30H24O12	C1C(C(OC2=C3C4C(C(OC5=CC(=CC(=C45)O)O)(OC3=CC(=C21)O)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O	NSEWTSAADLNHNH-LSBOWGMISA-N	No	2.4	576.127	0
162651	Titanium-oxide			O2Ti	[O-2].[O-2].[Ti+4]	SOQBVABWOPYFQZ-UHFFFAOYSA-N	Yes	NA	79.938	0
6451149	Netupitant	D05152		C30H32F6N4O	CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C	WAXQNWCZJDTGBU-UHFFFAOYSA-N	No	6.8	578.248	0
78759283	Netupitant / palonosetron			C47H56F6N6O2	CC=C(C=C)C1=CC(=NC=C1N(C)C(=O)C(C)(C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N3CCN(CC3)C.C1CC2CN(C(=O)C3=C2C(=CC=C3)C1)C4CN5CCC4CC5	QBADKJRRVGKRHP-JLXQGRKUSA-N	Yes	NA	850.437	0
6337614	Palonosetron	D07175		C19H24N2O	C1CC2CN(C(=O)C3=C2C(=CC=C3)C1)C4CN5CCC4CC5	CPZBLNMUGSZIPR-NVXWUHKLSA-N	No	2.8	296.189	0
71353	Dapoxetine			C21H23NO	CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3	USRHYDPUVLEVMC-FQEVSTJZSA-N	No	5.1	305.178	0
2723594	36546-50-6			C13H19NO5	CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C.O	YWAVLHZJMWEYTA-YDALLXLXSA-N	Yes	NA	269.126	0
44469321	Cipargamin			C19H14Cl2FN3O	CC1CC2=C(C3(N1)C4=C(C=CC(=C4)Cl)NC3=O)NC5=CC(=C(C=C25)F)Cl	CKLPLPZSUQEDRT-WPCRTTGESA-N	No	3.9	389.05	0
442514	HEMATOXYLIN	C09931		C16H14O6	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O	WZUVPPKBWHMQCE-XJKSGUPXSA-N	No	1.2	302.079	0
32490	PROPAMOCARB	C18885		C9H20N2O2	CCCOC(=O)NCCCN(C)C	WZZLDXDUQPOXNW-UHFFFAOYSA-N	No	1.2	188.152	0
115224	Thiacloprid	C18512		C10H9ClN4S	C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl	HOKKPVIRMVDYPB-UHFFFAOYSA-N	No	2.2	252.024	0
403923	Fumitremorgin C	C20604	HMDB0038642	C22H25N3O3	CC(=CC1C2=C(CC3N1C(=O)C4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C	DBEYVIGIPJSTOR-FHWLQOOXSA-N	No	3	379.19	0
24779724	SGX-523			C18H13N7S	CN1C=C(C=N1)C2=NN3C(=NN=C3SC4=CC5=C(C=C4)N=CC=C5)C=C2	BCZUAADEACICHN-UHFFFAOYSA-N	No	2.4	359.095	0
3714169	5-chlorobenzo[d]isoxazol-3-ol			C7H4ClNO2	C1=CC2=C(C=C1Cl)C(=O)NO2	WIZWHBRFTCYPDN-UHFFFAOYSA-N	No	1.8	168.993	0
44140596	X-rhod-1			C60H67BrN4O19	CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C5CCC[N+]6=C5C(=C4OC7=C8CCCN9C8=C(CCC9)C=C37)CCC6)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C.[Br-]	MPFIISQEADXBEO-UHFFFAOYSA-M	Yes	NA	1226.358	0
24451	Disodium diphosphate			H2Na2O7P2	OP(=O)([O-])OP(=O)(O)[O-].[Na+].[Na+]	GYQBBRRVRKFJRG-UHFFFAOYSA-L	Yes	NA	221.907	0
102240413	Anhydrosafflor yellow B			C48H52O26	C1=CC(=CC=C1C=CC(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC(C3C5=C(C(=C(C=CC6=CC=C(C=C6)O)O)C(=O)C(C5=O)(C7C(C(C(C(O7)CO)O)O)O)O)O)C(C(C(CO)O)O)O)O)O	NOXZTJVQKYBYAV-SOPRAFLBSA-N	No	-5.1	1044.275	0
3048194	D 231			C18H22ClN3O2S	CCN(CC)CCOC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3.Cl	IRNFQLTYZAHEDW-UHFFFAOYSA-N	Yes	NA	379.112	0
48062	D 273			C24H29N3O3S2	CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3	KMKJBRGIOGKDAE-UHFFFAOYSA-M	Yes	NA	471.165	0
3050714	D 274			C19H26BrN3S	CC(C)[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3.[Br-]	CLAPIYZDWYMYEJ-UHFFFAOYSA-M	Yes	NA	407.103	0
129668759	2,3-indole			C4H5In	C1C=CC=[In]1	JMTTYMMBFUVMBT-UHFFFAOYSA-N	No	NA	167.943	0
266586	2,3-Dimethylindole-4,7-dione			C10H9NO2	CC1=C(NC2=C1C(=O)C=CC2=O)C	RUUQDFBLUDDOPY-UHFFFAOYSA-N	No	1.3	175.063	0
70688235	CHEMBL2041782			C19H17IN2O3	C1=CC=C(C=C1)CC2=C(C(=O)NC(=O)N2COCC3=CC=CC=C3)I	DZMYZUPNSMGTEY-UHFFFAOYSA-N	No	3.2	448.028	0
452707	18483-17-5	C17458		C27H24O18	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O	RNKMOGIPOMVCHO-SJMVAQJGSA-N	No	0.4	636.096	0
2230879	N-[2-(3-Acetyl-phenylamino)-4'-methyl-[4,5']bithiazolyl-2'-yl]-benzamide			C22H18N4O2S2	CC1=C(SC(=N1)NC(=O)C2=CC=CC=C2)C3=CSC(=N3)NC4=CC=CC(=C4)C(=O)C	XZMHJYWMCRQSSI-UHFFFAOYSA-N	No	4.8	434.087	0
16898	HENEICOSANOIC ACID		HMDB0002345	C21H42O2	CCCCCCCCCCCCCCCCCCCCC(=O)O	CKDDRHZIAZRDBW-UHFFFAOYSA-N	No	9.1	326.318	0
5283192	15S-HEPE		HMDB0062296	C20H30O3	CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)O	WLKCSMCLEKGITB-DBVSHIMFSA-N	No	4.5	318.219	0
5283193	5S-HEPE		HMDB0062408	C20H30O3	CCC=CCC=CCC=CCC=CC=CC(CCCC(=O)O)O	FTAGQROYQYQRHF-GHWNLOBHSA-N	No	4.6	318.219	0
80092	5994-61-6			C5H10NO7P	C(C(=O)O)N(CC(=O)O)CP(=O)(O)O	AZIHIQIVLANVKD-UHFFFAOYSA-N	No	-4.6	227.019	0
72853	chaulmoogric acid			C18H32O2	C1CC(C=C1)CCCCCCCCCCCCC(=O)O	XMVQWNRDPAAMJB-UHFFFAOYSA-N	No	7	280.24	0
11033582	Mesquitol			C15H14O6	C1C(C(OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O	TXULLYMENMRLHL-GXTWGEPZSA-N	No	1.4	290.079	0
15292820	13586-27-1			C18H16O6	CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)O	ZBJZNRJIJCYESW-UHFFFAOYSA-N	No	4	328.095	0
117440	salireposide			C20H22O9	C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O	UQCOPGRRWQCCFR-BFMVXSJESA-N	No	0.7	406.126	0
11497832	Symconoside A			C26H32O14	C1=CC=C(C=C1)C(=O)OCC2=C(C=CC(=C2)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O	AMGXGBOQEVZSLY-RHYMDBNLSA-N	No	-1.4	568.179	0
24850616	locoracemoside B			C27H32O14	COC1=CC=C(C=C1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)C(=O)O)O)O)O)O)OC(=O)C4=CC=CC=C4)O	VHIOJRIABYFBNA-LRYVTLDSSA-N	No	-0.3	580.179	0
115269	Sophocarpine			C15H22N2O	C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4	AAGFPTSOPGCENQ-JLNYLFASSA-N	No	1.7	246.173	0
101670867	Acetonylgeraniin			C37H28O23	CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6C(C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5O)OC2=O)O)O	RKXSVNYKNHDXQX-NINIKFPCSA-N	No	-1	840.102	0
11171070	Chroman-2-ol			C9H10O2	C1CC2=CC=CC=C2OC1O	FVOOPOSZDXPIMS-UHFFFAOYSA-N	No	1.8	150.068	0
197905	Silver monosulfide			AgS	S=[Ag]	PGWMQVQLSMAHHO-UHFFFAOYSA-N	No	NA	138.877	0
101926070	Cereulide			C57H96N6O18	CC1C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)N1)CC(C)C)C(C)C)C(C)C)C)CC(C)C)C(C)C)C(C)C)C)CC(C)C)C(C)C)C(C)C	JWWAHGUHYLWQCQ-HPTUCJTMSA-N	No	10.2	1152.678	0
344265	NSC401077			C19H14N2O4	C1=CC=C2C(=C1)C(=O)N(C2=O)C(CC3=CNC4=CC=CC=C43)C(=O)O	HPTXLHAHLXOAKV-UHFFFAOYSA-N	No	2.6	334.095	0
76956344	UNII-57LSQ377IE			C66H56Na4O32	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)OC(=O)CCC(=O)[O-])COC(=O)CCC(=O)[O-])O.COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)OC(=O)CCC(=O)[O-])COC(=O)CCC(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]	OOOHZLBCDRROTF-KZWBABPKSA-J	Yes	NA	1452.235	0
9899562	Erythro-dihydrobupropion			C13H20ClNO	CC(C(C1=CC(=CC=C1)Cl)O)NC(C)(C)C	NDPTTXIBLSWNSF-CABZTGNLSA-N	No	2.7	241.123	0
9834682	Threo-dihydrobupropion			C13H20ClNO	CC(C(C1=CC(=CC=C1)Cl)O)NC(C)(C)C	NDPTTXIBLSWNSF-JOYOIKCWSA-N	No	2.7	241.123	0
135483774	25-Desacetyl rifapentine			C45H62N4O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)O)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	LPUNEQQTZOWCNO-FUWDJGEQSA-N	No	6.2	834.442	0
101324856	Pseudojujubogenin			C30H48O4	CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)O)C)C)C	XXMXKZMQNIHTRQ-KUZIZKBRSA-N	No	6.1	472.355	0
14678	1229-55-6			C17H14N2O2	COC1=CC=CC=C1N=NC2=C(C=CC3=CC=CC=C32)O	ALLOLPOYFRLCCX-UHFFFAOYSA-N	No	4.6	278.106	0
129865070	2-chloro-1-methyllepidinium tetrafluoroborate			C11H11BClF4N	[B-](F)(F)(F)F.CC1=CC(=[N+](C2=CC=CC=C12)C)Cl	QGNIBRQJWIDMCL-UHFFFAOYSA-N	Yes	NA	279.061	0
11953	BENZOYL CYANIDE	C21329		C8H5NO	C1=CC=C(C=C1)C(=O)C#N	GJQBHOAJJGIPRH-UHFFFAOYSA-N	No	1.9	131.037	0
135498233	8-Oxyguanine		HMDB0041820	C5H3N5O2	C12=NC(=O)N=C1N=C(NC2=O)N	UBKVUFQGVWHZIR-UHFFFAOYSA-N	No	-1.3	165.029	0
4572774	4'-Hydroxyphenyl Carvedilol		"HMDB0013947;HMDB0060773"	C24H26N2O5	COC1=C(C=CC(=C1)O)OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	ZCJHEORDHXCJNB-UHFFFAOYSA-N	No	3.8	422.184	0
5352092	Hemiasterlin			C30H46N4O4	CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C1=CN(C2=CC=CC=C21)C)NC	KQODQNJLJQHFQV-MKWZWQCGSA-N	No	2.7	526.352	0
6918637	Taltobulin	D06001		C27H43N3O4	CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C1=CC=CC=C1)NC	CNTMOLDWXSVYKD-PSRNMDMQSA-N	No	2.6	473.325	0
736186	Isoferulic acid	C10470	"HMDB0000955;HMDB0131137"	C10H10O4	COC1=C(C=C(C=C1)C=CC(=O)O)O	QURCVMIEKCOAJU-HWKANZROSA-N	No	1.5	194.058	0
5318717	Juglanin			C20H18O10	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O	POQICXMTUPVZMX-UXYNSRGZSA-N	No	1.3	418.09	0
3033966	p-Naphtholbenzein			C27H18O2	C1=CC=C(C=C1)C(=C2C=CC(=O)C3=CC=CC=C23)C4=CC=C(C5=CC=CC=C54)O	VDDWRTZCUJCDJM-SOYKGTTHSA-N	No	6.6	374.131	0
5481119	MRK-1			C35H47FN4O2	CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)CC4CC(CC4C5=CC(=CC=C5)F)N(C)C(C(C)C)C(=O)O	ZTENZJJCFACIAK-ADWVOTLJSA-N	No	4.5	574.368	0
162838	Desmethylbromethalin			C13H5Br3F3N3O4	C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2Br)Br)Br)C(F)(F)F)[N+](=O)[O-]	INVHIPJJDSPNJY-UHFFFAOYSA-N	No	6.6	562.776	0
160476	Munjistin			C15H8O6	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O	PLDISGVCDWLKQC-UHFFFAOYSA-N	No	2.8	284.032	0
124219	Mollugin			C17H16O4	CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C	VLGATXOTCNBWIT-UHFFFAOYSA-N	No	4.1	284.105	0
6145	1-Phenylurea		"HMDB0062267;HMDB0062268"	C7H8N2O	C1=CC=C(C=C1)NC(=O)N	LUBJCRLGQSPQNN-UHFFFAOYSA-N	No	0.8	136.064	0
16216670	guttiferone K			C38H50O6	CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C	SHBMQWRFQJLYJU-POFQJADXSA-N	No	10.4	602.361	0
201468	4-(3-Benzoylpropionyl)morpholine			C14H17NO3	C1COCCN1C(=O)CCC(=O)C2=CC=CC=C2	NKHOEIIMKOSLOM-UHFFFAOYSA-N	No	0.9	247.121	0
15825667	4,5-epoxy-(E)-2-decenal			C10H16O2	CCCCCC1C(O1)C=CC=O	HIOMEXREAUSUBP-MLXLLJIISA-N	No	2	168.115	0
53402062	Potassium 2-iodo-5-methylbenzenesulfonate			C7H6IKO3S	CC1=CC(=C(C=C1)I)S(=O)(=O)[O-].[K+]	LFQHEPUFDZVNHD-UHFFFAOYSA-M	Yes	NA	335.872	0
12627	Acovenoside A			C30H46O9	CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)O)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)O	DKYDBQQIQAPGMH-INCJDWOASA-N	No	1.1	550.314	0
9808225	o-Hydroxyatorvastatin			C33H35FN2O6	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4O	CZBPKFICAYVHHM-JWQCQUIFSA-N	No	4.6	574.248	0
9851106	p-Hydroxyatorvastatin			C33H35FN2O6	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)O	SOZOATLLFFVAPM-KAYWLYCHSA-N	No	4.6	574.248	0
151897	Sabarubicin			C32H37NO13	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CC(CC4=C(C5=C(C(=C34)O)C(=O)C6=CC=CC=C6C5=O)O)(C(=O)CO)O)C)N)O	VQHRZZISQVWPLK-UIRGBLDSSA-N	No	1.2	643.226	0
135533054	Dynasore			C18H14N2O4	C1=CC=C2C=C(C(=CC2=C1)C(=O)NN=CC3=CC(=C(C=C3)O)O)O	SYNDQCRDGGCQRZ-VXLYETTFSA-N	No	3.6	322.095	0
129730350	isothiocyanate carbon			C5N4S4	C(=NC(N=C=S)(N=C=S)N=C=S)=S	NYLSQSTVIYQIET-UHFFFAOYSA-N	No	6.4	243.901	0
3083511	Imepitoin			C13H14ClN3O2	C1COCCN1C2=NC(=O)N(C2)C3=CC=C(C=C3)Cl	IQHYCZKIFIHTAI-UHFFFAOYSA-N	No	1.2	279.077	0
570891	6-Methoxypicolinic acid			C7H7NO3	COC1=CC=CC(=N1)C(=O)O	KSWBODXXZITTPO-UHFFFAOYSA-N	No	1	153.043	0
21844758	1,4,7-triazacyclononane-triacetic acid			C12H27N3O6	CC(=O)O.CC(=O)O.CC(=O)O.C1CNCCNCCN1	CYJYKTMBMMYRHR-UHFFFAOYSA-N	Yes	NA	309.19	0
14076603	Isocyperol		HMDB0035718	C15H24O	CC(=C)C1CCC2(CCC(C(=C)C2C1)O)C	CZFHAODYOVXPIQ-UHFFFAOYSA-N	No	4	220.183	0
5319809	AC1NSYNM			C21H29NO	CCCCCC=CCCCCC1=CC(=O)C2=CC=CC=C2N1C	JWKBGGZMJGQAIK-FPLPWBNLSA-N	No	6.3	311.225	0
5319750	AC1NSYJP			C25H35NO	CCCCCC=CCC=CCCCCCC1=CC(=O)C2=CC=CC=C2N1C	ZVODRCBOPULJKJ-NQLNTKRDSA-N	No	7.7	365.272	0
16061128	8-HEPE			C20H30O3	CCC=CCC=CCC=CC=CC(CC=CCCCC(=O)O)O	WLOUCHKFBGGNEB-GXIKJMEPSA-N	No	4.5	318.219	0
73509	3-aminooxolan-2-one	C02926	HMDB0029387	C4H7NO2	C1COC(=O)C1N	QJPWUUJVYOJNMH-UHFFFAOYSA-N	No	-0.6	101.048	0
129691555	trimethylchitosan			C21H41N3O13	CC1(C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)O)CO)CO)N)(C)O)(C)O)CO	YTGFNSKXXNBCOO-NJUOGZKISA-N	No	-7.1	543.264	0
201991	Monoammonium glycyrrhetinate			C30H49NO4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)[O-])C)C)C)C.[NH4+]	QDWKGBODFCIIJK-IHMBCTQLSA-N	Yes	NA	487.366	0
9805290	Polyporenic acid C			C31H46O4	CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O	KPKYWYZPIVAHKU-WMNQUVFJSA-N	No	6	482.34	0
165531	Scymnol	C16260		C27H48O6	CC(CCC(C(CO)CO)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	DIPHJTHZUWDJIK-JPLAUYQNSA-N	No	2.7	468.345	0
23690206	UNII-FS43TYT77C			C27H47NaO9S	CC(CCC(C(CO)COS(=O)(=O)[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	BYPAPZOIGAURCH-XFEBKPBNSA-M	Yes	NA	570.284	0
3375603	4-(4-methylbenzyl)piperidine			C13H19N	CC1=CC=C(C=C1)CC2CCNCC2	WOOPTEWYQWYUGW-UHFFFAOYSA-N	No	2.9	189.152	0
78673	Tremetone	C08992		C13H14O2	CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C	UVYUUQGGBNKRFU-CYBMUJFWSA-N	No	2.9	202.099	0
129724604	benzofuran ketone			C9H4O2	C1=CC=C2C(=C1)C3=C(C3=O)O2	HYSGXRRVQXJFBA-UHFFFAOYSA-N	No	1.5	144.021	0
9798973	BAY 41-2272			C20H17FN6	C1CC1C2=CN=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F	ATOAHNRJAXSBOR-UHFFFAOYSA-N	No	3.1	360.15	0
13264	4-Methoxydiphenylmethane			C14H14O	COC1=CC=C(C=C1)CC2=CC=CC=C2	GQLYCRTUQGSDSM-UHFFFAOYSA-N	No	3.8	198.104	0
25119532	levofloxacin lactate			C21H26FN3O7	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC(C(=O)O)O	ONDRRTIAGBDDKP-PPHPATTJSA-N	Yes	NA	451.175	0
5005133	Potassium octylxanthate			C9H17KOS2	CCCCCCCCOC(=S)[S-].[K+]	YEEBCCODSASHMM-UHFFFAOYSA-M	Yes	NA	244.036	0
135415584	9-Ethylguanine			C7H9N5O	CCN1C=NC2=C1N=C(NC2=O)N	WDOYBEPLTCFIRQ-UHFFFAOYSA-N	No	-0.6	179.081	0
2734236	1-Butyl-3-methylimidazolium bromide			C8H15BrN2	CCCCN1C=C[N+](=C1)C.[Br-]	KYCQOKLOSUBEJK-UHFFFAOYSA-M	Yes	NA	218.042	0
10265934	1-butyl-3-methylimidazole			C8H16N2	CCCCN1CN(C=C1)C	KAIPKTYOBMEXRR-UHFFFAOYSA-N	No	1.9	140.131	0
25200879	3-IAA glutamine		HMDB0013240	C15H17N3O4	C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)N)C(=O)O	DVJIJAYHBZALOJ-UHFFFAOYSA-N	No	0	303.122	0
71496459	AZ7550			C27H31N7O2	CNCCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C)OC	ZROCWKZRGJYPTG-UHFFFAOYSA-N	No	3.3	485.254	0
1324494	C188-9			C27H21NO5S	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=CC=CC=C32)O)C4=C(C=CC5=CC=CC=C54)O	QDCJDYWGYVPBDO-UHFFFAOYSA-N	No	5.8	471.114	0
11563133	Vialinin A			C34H26O8	C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)O)C4=CC=C(C=C4)O)OC(=O)CC5=CC=CC=C5	NOJUKCRPSUMHQQ-UHFFFAOYSA-N	No	6.4	562.163	0
102093840	Sabine			C27H45NO7	CC1CCC2C(C3(C(CC4(C5CCC6C(C(CCC6(C5CC4(C3CN2C1)O)C)O)O)O)O)O)(C)O	OXSYGCRLQCGSAQ-FYUSRFGXSA-N	No	-0.4	495.32	0
285033	homoharringtonine	D08956		C29H39NO9	CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O	HYFHYPWGAURHIV-JFIAXGOJSA-N	No	0.8	545.262	0
25439	FILIPIN III			C35H58O11	CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O	IMQSIXYSKPIGPD-UHFFFAOYSA-N	No	3.2	654.398	0
129711208	dichlorodihydrofluorescin			C20H14Cl2O5	C1=CC=C(C(=C1)C2C3=C(C=C(C=C3)O)OC4=C2C(C(C(=C4)O)Cl)Cl)C(=O)O	DTWLWCIFZXBKLQ-UHFFFAOYSA-N	No	3.3	404.022	0
11827970	Trillin	C20709		C33H52O8	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1	WXMARHKAXWRNDM-GAMIEDRGSA-N	No	4.1	576.366	0
56776542	1-bromo-2-fluoro-4-methoxy-3-nitrobenzene			C7H5BrFNO3	COC1=C(C(=C(C=C1)Br)F)[N+](=O)[O-]	LJJAOMRFFXQENV-UHFFFAOYSA-N	No	2.5	248.944	0
44550483	s-butyl-propylacetamide			C9H19NO	CCCC(C(C)CC)C(=O)N	ICMNKCCFRUPZCU-UHFFFAOYSA-N	No	2.4	157.147	0
25085173	[Pyr1]-Apelin-13			C69H108N22O16S	CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCSC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C6CCC(=O)N6	GGMAXEWLXWJGSF-PEWBXTNBSA-N	No	-5.9	1532.803	0
16958	Didecyldimethylammonium			C22H48N+	CCCCCCCCCC[N+](C)(C)CCCCCCCCCC	JGFDZZLUDWMUQH-UHFFFAOYSA-N	No	9.3	326.379	1
23558	Didecyl dimethyl ammonium chloride	"C15436;D07822"		C22H48ClN	CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-]	RUPBZQFQVRMKDG-UHFFFAOYSA-M	Yes	NA	361.348	0
78344	5-Bromopyrimidine		"HMDB0062280;HMDB0062285"	C4H3BrN2	C1=C(C=NC=N1)Br	GYCPLYCTMDTEPU-UHFFFAOYSA-N	No	0.7	157.948	0
22053066	SCHEMBL930597			C6H6ClFO2S	C1=CC=C(C=C1)S(=O)(=O)F.Cl	DEPVWJDTHPEHNI-UHFFFAOYSA-N	Yes	NA	195.976	0
91668172	LENOMORELIN			C149H249N47O42	CCCCCCCC(=O)OCC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC=N3)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)N6CCCC6C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CN	NOFSXBXSIPSEOI-RJKLHVOGSA-N	No	-18.3	3369.883	0
135455980	desmethylsildenafil		HMDB0060932	C21H28N6O4S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C	UZTKBZXHEOVDRL-UHFFFAOYSA-N	No	1	460.189	0
77014446	Ketofol			C25H34ClNO2	CC(C)C1=C(C(=CC=C1)C(C)C)O.CNC1(CCCCC1=O)C2=CC=CC=C2Cl	CTTUQMBDPYCLJL-UHFFFAOYSA-N	Yes	NA	415.228	0
5311073	Docosatetraenylethanolamide			C24H41NO2	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO	FMVHVRYFQIXOAF-CGRWFSSPSA-N	No	6.4	375.314	0
15788193	l-phenylalanine l-proline			C14H18N2O4	C1CC(N(C1)OC(=O)C(CC2=CC=CC=C2)N)C(=O)O	YCFRSTNRXWBZEM-PXYINDEMSA-N	No	-0.7	278.127	0
3985	Lyso-PAF c-18		HMDB0062689	C26H56NO6P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	XKBJVQHMEXMFDZ-UHFFFAOYSA-N	No	7	509.385	0
101467043	cis-Lycopene			C40H56	CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C	OAIJSZIZWZSQBC-HVDZRQMKSA-N	No	15.6	536.438	0
5280789	Neurosporene	C05431	"HMDB0003114;HMDB0039089"	C40H58	CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C	ATCICVFRSJQYDV-XILUKMICSA-N	No	15.5	538.454	0
10918539	prolycopene	C15858	HMDB0035776	C40H56	CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C	OAIJSZIZWZSQBC-BYUNHUQQSA-N	No	15.6	536.438	0
10048892	UNII-F35FTM8G49			C25H33FN4O2	COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCC(CC4)F	JQSMVIQRTYWIED-UHFFFAOYSA-N	No	3.7	440.259	0
20469	beclomethasone	"C06842;D07495"		C22H29ClO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C	NBMKJKDGKREAPL-DVTGEIKXSA-N	No	2.2	408.17	0
11294368	withanolide A			C28H38O6	CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C	DXWHOKCXBGLTMQ-SFQAJKIESA-N	No	3.3	470.267	0
644100	SEA0400			C21H19F2NO3	CCOC1=CC(=C(C=C1)OC2=CC=C(C=C2)OCC3=C(C=CC(=C3)F)F)N	YSUBLPUJDOWYDP-UHFFFAOYSA-N	No	4.8	371.133	0
3597695	nf279			C49H30N6O23S6-6	C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	VNPQLQQGQYADEZ-UHFFFAOYSA-H	No	0.3	1261.969	-6
9816910	4-Hydroxyatomoxetine		HMDB0060766	C17H21NO2	CC1=C(C=CC(=C1)O)OC(CCNC)C2=CC=CC=C2	PPXQPRLGNSJNJM-QGZVFWFLSA-N	No	3.4	271.157	0
23695925	Rp-8-Br-PET-cGMPS			C18H16BrN5NaO7PS	C1C2C(C(C(O2)N3C4=C(C(=O)N5C=C(NC5=N4)C6=CC=CC=C6)N=C3Br)O)OP(=S)(O1)[O-].O.[Na+]	PNUXBFRWMZKKAJ-IPZAVTHYSA-M	Yes	NA	578.959	0
8340	Berberine hydroxide			C20H19NO5	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[OH-]	GMMNRSJSVLUGRV-UHFFFAOYSA-M	Yes	NA	353.126	0
129628498	sulfo-phospho-vanillin			C8H7O8PS	COC1=C(C=CC(=C1)C(=O)S(=O)(=O)O)OP(=O)=O	SZFSLWMLMWUDEG-UHFFFAOYSA-N	No	-0.5	293.96	0
10426436	20-HEDE			C20H36O3	C(CCCC=CCCCCC(=O)O)CCCC=CCCCCO	RYHYNNWEPYGEEH-WGEIWTTOSA-N	No	5.8	324.266	0
9942071	UNII-EDM24GA51F			C73H97IN6O25S3	CCN(C1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSC(C)(C)CC(=O)NN=C(C)C5=CC=C(C=C5)OCCCC(=O)N)NC(=O)OC)O)C)NOC6CC(C(C(O6)C)SC(=O)C7=C(C(=C(C(=C7OC)OC)OC8C(C(C(C(O8)C)O)OC)O)I)C)O)O)C(=O)C	HNMATTJJEPZZMM-BPKVFSPJSA-N	No	2.4	1680.471	0
24832040	oxythiamine diphosphate			C12H18N3O8P2S+	CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCOP(=O)(O)OP(=O)(O)O	FBFAORFKQFQJGN-UHFFFAOYSA-O	No	-2.1	426.029	1
11228183	ABT-737			C42H45ClN6O5S2	CN(C)CCC(CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)[N+](=O)[O-]	HPLNQCPCUACXLM-PGUFJCEWSA-N	No	9	812.258	0
24978538	Navitoclax	D09935		C47H55ClF3N5O6S3	CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NC(CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C	JLYAXFNOILIKPP-KXQOOQHDSA-N	No	9.6	973.296	0
6445540	Ixabepilone	D04645		C27H42N2O5S	CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	FABUFPQFXZVHFB-PVYNADRNSA-N	No	3.6	506.281	0
17755248	Eribulin mesylate	D08914		C41H63NO14S	CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O.CS(=O)(=O)O	QAMYWGZHLCQOOJ-WRNBYXCMSA-N	Yes	NA	825.397	0
12446	632-93-9			C14H21NO4	CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)C	CDVAIHNNWWJFJW-UHFFFAOYSA-N	No	2.2	267.147	0
129858611	linoleyl-l-carnitine			C25H47NO3	CCCCCC=CCC=CCCCCCCCCC(CC(=O)[O-])(C[N+](C)(C)C)O	LZPUCZHKYVIHBW-FTJOPAKQSA-N	No	7.4	409.356	0
86278323	pegnivacogin			C20H40N3O11P	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)O)NC(=O)OCCOC	QGVYYLZOAMMKAH-UHFFFAOYSA-N	No	-0.5	529.24	0
129628600	urea pyruvate			C4H8N2O4	CC(=O)C(=O)O.C(=O)(N)N	QDKOQNDQIOOGLB-UHFFFAOYSA-N	Yes	NA	148.048	0
471722	Mosloflavone			C17H14O5	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)OC	SIVAITYPYQQYAP-UHFFFAOYSA-N	No	3.3	298.084	0
5281674	Norwogonin	C10113	HMDB0130170	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	No	2.7	270.053	0
333443	ARG-GLU		HMDB0028708	C11H21N5O5	C(CC(C(=O)NC(CCC(=O)O)C(=O)O)N)CN=C(N)N	HFKJBCPRWWGPEY-UHFFFAOYSA-N	No	-5	303.154	0
471719	Negletein		HMDB0134889	C16H12O5	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O	ZTHLHHDJRXJGRX-UHFFFAOYSA-N	No	3	284.068	0
17652	2,4-DIMETHOXYANILINE			C8H11NO2	COC1=CC(=C(C=C1)N)OC	GEQNZVKIDIPGCO-UHFFFAOYSA-N	No	1.2	153.079	0
24965990	Suvorexant	D10082		C23H23ClN6O2	CC1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl	JYTNQNCOQXFQPK-MRXNPFEDSA-N	No	4.9	450.157	0
9958041	rilmazafone hydrochloride			C21H21Cl3N6O3	CN(C)C(=O)C1=NN(C(=N1)CNC(=O)CN)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl.Cl	KHINGHZNENOVFD-UHFFFAOYSA-N	Yes	NA	510.074	0
5281318	Cucurbitacin D	C08796		C30H44O7	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C	SRPHMISUTWFFKJ-QJNWWGCFSA-N	No	2.1	516.309	0
11415391	Enigmol			C18H39NO2	CCCCCCCCCCCCCC(CC(C(C)N)O)O	CILLLUONWCSDCK-BZSNNMDCSA-N	No	5.5	301.298	0
21947244	nicotinamide phosphate			C6H9N2O5P	C1=CC(=CN=C1)C(=O)N.OP(=O)(O)O	XENHFSZRMFXQBS-UHFFFAOYSA-N	Yes	NA	220.025	0
31214	Triethyl orthoformate			C7H16O3	CCOC(OCC)OCC	GKASDNZWUGIAMG-UHFFFAOYSA-N	No	1.2	148.11	0
153948	Ranirestat	D06403		C17H11BrFN3O4	C1C(=O)NC(=O)C12C(=O)N(C(=O)C3=CC=CN23)CC4=C(C=C(C=C4)Br)F	QCVNMNYRNIMDKV-QGZVFWFLSA-N	No	1.3	418.992	0
457602	3,5-Dichlorobenzylamine			C7H7Cl2N	C1=C(C=C(C=C1Cl)Cl)CN	ICIJWOWQUHHETJ-UHFFFAOYSA-N	No	2	174.996	0
51001932	Taselisib			C24H28N8O2	CC1=NN(C(=N1)C2=CN3CCOC4=C(C3=N2)C=CC(=C4)C5=CN(N=C5)C(C)(C)C(=O)N)C(C)C	BEUQXVWXFDOSAQ-UHFFFAOYSA-N	No	1.8	460.234	0
6101006	BARIUM TITANATE			BaO3Ti	[O-][Ti](=O)[O-].[Ba+2]	WNKMTAQXMLAYHX-UHFFFAOYSA-N	Yes	NA	233.838	0
11520894	Deforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-GAUTUEMISA-N	No	5.9	989.563	0
100335	Coumarin 30			C21H21N3O2	CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3C	KZFUMWVJJNDGAU-UHFFFAOYSA-N	No	4	347.163	0
83489	Eriocitrin	C09732		C27H32O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	OMQADRGFMLGFJF-MNPJBKLOSA-N	No	-1.4	596.174	0
29218	Diisobutyl terephthalate			C16H22O4	CC(C)COC(=O)C1=CC=C(C=C1)C(=O)OCC(C)C	LQKWPGAPADIOSS-UHFFFAOYSA-N	No	5.7	278.152	0
5377686	Flazin		HMDB0033459	C17H12N2O4	C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=O)O	USBWYUYKHHILLZ-UHFFFAOYSA-N	No	2.1	308.08	0
129668434	furan ketone			C5H2O2	C1=COC2=C1C2=O	FHTRZMSITZCPPH-UHFFFAOYSA-N	No	0.3	94.005	0
101695970	Polygalasaponin XXXII			C79H118O38	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)OC5C(C(C(CO5)O)O)O)O)OC6C(C(CO6)(CO)O)O)O)OC(=O)C78CCC(CC7C9=CCC1C(C9(CC8)CO)(CCC2C1(CC(C(C2(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O	WZOBMHJVDKLZQM-DBODJKMESA-N	No	-2.9	1674.73	0
10138980	AZD2858			C21H23N7O3S	CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CN=C(C(=N3)C(=O)NC4=CN=CC=C4)N	FHCSBLWRGCOVPT-UHFFFAOYSA-N	No	0.7	453.158	0
9940864	BENICAR HCT			C36H38ClN9O10S2	CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	CJPRWUSPLWISJM-UHFFFAOYSA-N	Yes	NA	855.187	0
17796835	SCHEMBL676462	C17938		C9H5NO4	C1=C2C=C(NC2=CC(=O)C1=O)C(=O)O	FXURFKFOPCZEKG-UHFFFAOYSA-N	No	-0.5	191.022	0
92043183	Bacoside A			C41H68O13	CC(=CCCC(C)(C1C2CCC3C(C2(CC1=O)C)(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(CO6)O)O)O)O)O)CO)C)O)C	LKCTWIIDXXXXAR-CYGHALRTSA-N	No	2.8	768.466	0
5484741	Surfagon			C56H78N16O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	QLGKMLRGKPKGKI-MUVLZESKSA-N	No	-0.6	1166.599	0
160784	Succinylmonocholine			C9H18NO4+	C[N+](C)(C)CCOC(=O)CCC(=O)O	JQLBLDAELQDYMK-UHFFFAOYSA-O	No	-0.4	204.124	1
24946690	Bitopertin	D10186		C21H20F7N3O4S	CC(C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F	YUUGYIUSCYNSQR-LBPRGKRZSA-N	No	4	543.106	0
163091	Asenapine			C17H16ClNO	CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24	VSWBSWWIRNCQIJ-HUUCEWRRSA-N	No	3.8	285.092	0
10198044	2-keto-L-gluconic acid			C6H10O7	C(C(C(C(C(=O)C(=O)O)O)O)O)O	VBUYCZFBVCCYFD-YVZJFKFKSA-N	No	-2.9	194.043	0
67254	134-47-4			C21H16N2O9S2	C1=CC2=C(C=C(C=C2C=C1NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O)S(=O)(=O)O)O	PCGISRHGYLRXSR-UHFFFAOYSA-N	No	1.8	504.03	0
72320	Nomilin	C08773		C28H34O9	CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	KPDOJFFZKAUIOE-WNGDLQANSA-N	No	2.6	514.22	0
442664	Vicenin-2	C10195		C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O	FIAAVMJLAGNUKW-VQVVXJKKSA-N	No	-2.3	594.158	0
145659	Sinensetin	C10186	HMDB0036633	C20H20O7	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC	LKMNXYDUQXAUCZ-UHFFFAOYSA-N	No	3	372.121	0
10372836	Batefenterol	D10545		C40H42ClN5O7	COC1=CC(=C(C=C1CNCC(C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6	URWYQGVSPQJGGB-DHUJRADRSA-N	No	4.4	739.277	0
643963	CHEMBL1685065			C41H82O22P4	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC	ZSZXYWFCIKKZBT-ZVDPZPSOSA-N	No	6.9	1050.425	0
13607752	luteolin-7-o-glucuronide		HMDB0133366	C21H18O12	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O	VSUOKLTVXQRUSG-UHFFFAOYSA-N	No	0.8	462.08	0
66764649	Indenoisoquinoline			C16H11N	C1C2=CC=CC=C2C3=C1C4=C(C=C3)C=CN=C4	NMNDQBZTIMGTSF-UHFFFAOYSA-N	No	4.6	217.089	0
6399012	nor-1			C8H13N3O5	CC(=CC(=NO)C(=O)N)C(COC)[N+](=O)[O-]	HCUOEKSZWPGJIM-YBRHCDHNSA-N	No	0.6	231.086	0
6452399	albuterol hydrochloride			C13H22ClNO3	CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.Cl	OWNWYCOLFIFTLK-UHFFFAOYSA-N	Yes	NA	275.129	0
5319811	1-Methyl-2-undecylquinolin-4(1H)-one			C21H31NO	CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	ZLIHBZFNMQLPOT-UHFFFAOYSA-N	No	7.2	313.241	0
13967189	1-Methyl-2-nonylquinolin-4(1H)-one		HMDB0030519	C19H27NO	CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	XIGBBPQAXHSVSN-UHFFFAOYSA-N	No	6.1	285.209	0
53627952	fluoroethoxy			C2H2FO	C=C([O])F	OUCCCABZOOJVPN-UHFFFAOYSA-N	No	0.8	61.009	0
71542482	Mutant IDH1 inhibitor			C25H34N6O3	CC(C)C1COC(=O)N1C2=NC(=NC=C2)NC(C)C3=CC=C(C=C3)CN4CCN(CC4)C(=O)C	BEWLUEOYYPKPQL-PGRDOPGGSA-N	No	2.8	466.269	0
11671467	Fostamatinib	D09347		C23H26FN6O9P	CC1(C(=O)N(C2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)COP(=O)(O)O)C	GKDRMWXFWHEQQT-UHFFFAOYSA-N	No	1.6	580.148	0
3011893	443642-29-3			C12H16N4O4	CC1(C(C(OC1N2C=CC3=C2N=CN=C3N)CO)O)O	IRZRJANZDIOOIF-GAJNKVMBSA-N	No	-1.2	280.117	0
62923	Venlafaxine hydrochloride	D00821		C17H28ClNO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O.Cl	QYRYFNHXARDNFZ-UHFFFAOYSA-N	Yes	NA	313.181	0
3674810	C5H9NO3S			C5H9NO3S	C1CS(=O)(=O)CC1NC=O	QZDVRJFYQSCEKN-UHFFFAOYSA-N	No	-0.9	163.03	0
63123	Arborine	C10642	HMDB0030351	C16H14N2O	CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3	XVPZRKIQCKKYNE-UHFFFAOYSA-N	No	2.5	250.111	0
57345410	pinometostat			C30H42N8O3	CC(C)N(CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C4CC(C4)CCC5=NC6=C(N5)C=C(C=C6)C(C)(C)C	LXFOLMYKSYSZQS-XKHGBIBOSA-N	No	4.3	562.338	0
2943	Chlorthal-dimethyl	C14744		C10H6Cl4O4	COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl	NPOJQCVWMSKXDN-UHFFFAOYSA-N	No	4.4	331.899	0
15871719	DCUKA			C23H15Cl2N3O3	C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)NC3=CC(=NC4=CC(=CC(=C43)Cl)Cl)C(=O)O	OJDVCDQJKKEPIQ-UHFFFAOYSA-N	No	5.6	451.049	0
196181	Difructose anhydride III			C12H20O10	C1C2(C(C(C(O2)CO)O)O)OC3C(C(OC3(O1)CO)CO)O	KSRQDWNGXKYIDO-TWOHWVPZSA-N	No	-3.7	324.106	0
6464018	5-methyl-N,1-diphenyl-1H-1,2,3-triazole-4-carboxamide			C16H14N4O	CC1=C(N=NN1C2=CC=CC=C2)C(=O)NC3=CC=CC=C3	WWOBVTHQTMDHNK-UHFFFAOYSA-N	No	2.9	278.117	0
8406	2-Carboxybenzaldehyde	C03057		C8H6O3	C1=CC=C(C(=C1)C=O)C(=O)O	DYNFCHNNOHNJFG-UHFFFAOYSA-N	No	1	150.032	0
91741	Hexaflumuron	C18861		C16H8Cl2F6N2O3	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F	RGNPBRKPHBKNKX-UHFFFAOYSA-N	No	5.7	459.982	0
135496227	O-Desmethyl Gefitinib			C21H22ClFN4O3	C1COCCN1CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)O	IFMMYZUUCFPEHR-UHFFFAOYSA-N	No	3.8	432.136	0
86566678	Avoralstat			C28H27N5O5	COC1=C(C=C(C(=C1)C2=C(N=C(C=C2)C(=O)NCC3CC3)C(=O)O)C(=O)NC4=CC=C(C=C4)C(=N)N)C=C	TUWMKPVJGGWGNL-UHFFFAOYSA-N	No	3.2	513.201	0
129723563	cocaine benzoyl ester			C24H25NO5	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)(C(=O)C4=CC=CC=C4)C(=O)OC	PSDFAFJLSBVRPO-KCOOYEKVSA-N	No	3.9	407.173	0
6441454	Osbond acid		HMDB0001976	C22H34O2	CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O	AVKOENOBFIYBSA-WMPRHZDHSA-N	No	6.9	330.256	0
11210285	BML-284			C19H18N4O3	COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)NCC3=CC4=C(C=C3)OCO4	FABQUVYDAXWUQP-UHFFFAOYSA-N	No	3.1	350.138	0
25218004	14,15-EEZE			C20H36O3	CCCCCC1C(O1)CCCCCCCC=CCCCC(=O)O	KZTLOTWHEAHQAZ-CLFYSBASSA-N	No	6.3	324.266	0
14539800	Rapastinel			C18H31N5O6	CC(C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)N)N)O	GIBQQARAXHVEGD-BSOLPCOYSA-N	No	-2.8	413.227	0
9956224	N-Desmethyl rosuvastatin		HMDB0060942	C21H26FN3O6S	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)NS(=O)(=O)C	DJUKMHIJCDJSIJ-GUFYHEMZSA-N	No	1.5	467.153	0
11202081	Rosuvastatin Lactone			C22H26FN3O5S	CC(C)C1=NC(=NC(=C1C=CC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C	SOEGVMSNJOCVHT-MDZDMXLPSA-N	No	2.4	463.158	0
44182395	FEC protocol			C38H47Cl2FN5O15P	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.C1CNP(=O)(OC1)N(CCCl)CCCl.C1=C(C(=O)NC(=O)N1)F	XJXNQKUJADHQNU-KHLQKBODSA-N	Yes	NA	933.217	0
2807869	SC-514			C9H8N2OS2	C1=CSC=C1C2=CC(=C(S2)C(=O)N)N	BMUACLADCKCNKZ-UHFFFAOYSA-N	No	2	224.008	0
34378	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-JVSVCWKYSA-N	No	0.1	364.189	0
6445537	4-Oxo-2-nonenal		HMDB0060285	C9H14O2	CCCCCC(=O)C=CC=O	SEPPVOUBHWNCAW-FNORWQNLSA-N	No	1.6	154.099	0
25102846	1140909-48-3	D10095		C32H30FN3O10	COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F.C(C(C(=O)O)O)C(=O)O	HFCFMRYTXDINDK-WNQIDUERSA-N	Yes	NA	635.192	0
441338	UNII-WY6W63843K	D00706		C42H48N6O8	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.C(C(C(=O)O)O)(C(=O)O)O	VXRDAMSNTXUHFX-CEAXSRTFSA-N	Yes	NA	764.353	0
135463437	cyclic pyranopterin monophosphate	C18239	HMDB0059639	C10H14N5O8P	C1C2C(C(C3C(O2)NC4=C(N3)C(=O)NC(=N4)N)(O)O)OP(=O)(O1)O	CZAKJJUNKNPTTO-AJFJRRQVSA-N	No	-4	363.058	0
11509958	GQ-16			C19H16BrNO3S	CC1=CC=C(C=C1)CN2C(=O)C(=CC3=C(C=CC(=C3)Br)OC)SC2=O	AMLZLORVKZAHOH-YVLHZVERSA-N	No	4.9	417.003	0
182140	Hypophyllanthin			C24H30O7	COCC1CC2=CC(=C3C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC	LBJCUHLNHSKZBW-XGHQBKJUSA-N	No	3.6	430.199	0
16722836	936091-26-8	D10630		C27H36N6O3S	CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4	JOOXLOJCABQBSG-UHFFFAOYSA-N	No	4.8	524.257	0
11552706	Losmapimod	D09639		C22H26FN3O2	CC1=C(C=C(C=C1C2=NC=C(C=C2)C(=O)NCC(C)(C)C)C(=O)NC3CC3)F	KKYABQBFGDZVNQ-UHFFFAOYSA-N	No	3.8	383.201	0
11644097	Migalastat hydrochloride	D05031		C6H14ClNO4	C1C(C(C(C(N1)CO)O)O)O.Cl	ZJIHMALTJRDNQI-OLALXQGDSA-N	Yes	NA	199.061	0
2724886	Calix[8]arene			C56H48O8	C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=C(C(=CC=C5)CC6=CC=CC(=C6O)CC7=CC=CC(=C7O)CC8=CC=CC(=C8O)CC9=CC=CC1=C9O)O)O)O)O	HDPRHRZFFPXZIL-UHFFFAOYSA-N	No	12.5	848.335	0
4250763	Zinpyr-1			C46H36Cl2N6O5	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Cl)[O-])C[NH+](CC5=CC=CC=N5)CC6=CC=CC=N6)C[NH+](CC7=CC=CC=N7)CC8=CC=CC=N8)Cl)C(=O)[O-]	NKEYRLVORYSIBB-UHFFFAOYSA-N	No	5.6	822.212	0
9960701	Nuvaring			C42H52O4	CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	MXDOOIVQXATHKU-RYVPXURESA-N	Yes	NA	620.387	0
5463599	trans-Cyclooctene			C8H14	C1CCCC=CCC1	URYYVOIYTNXXBN-OWOJBTEDSA-N	No	3.5	110.11	0
12443366	1,2,3,4-tetrazine			C2H2N4	C1=CN=NN=N1	DPOPAJRDYZGTIR-UHFFFAOYSA-N	No	-1.2	82.028	0
441688	Cyanin	C08639		C27H31O16+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	RDFLLVCQYHQOBU-ZOTFFYTFSA-O	No	NA	611.161	1
88	(S)-3-Hydroxyisobutyryl-CoA		HMDB0001052	C25H42N7O18P3S	CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	WWEOGFZEFHPUAM-UHFFFAOYSA-N	No	-5.8	853.152	0
21282037	4,6-DIFLUOROOXINDOLE			C8H5F2NO	C1C2=C(C=C(C=C2NC1=O)F)F	RVFYSTJIJULFHI-UHFFFAOYSA-N	No	1	169.034	0
15509892	2,2',4,5'-Tetrabromodiphenyl ether	C18204		C12H6Br4O	C1=CC(=C(C=C1Br)Br)OC2=C(C=CC(=C2)Br)Br	QWVDUBDYUPHNHY-UHFFFAOYSA-N	No	6.2	485.711	0
94525	5-Methoxyflavone			C16H12O3	COC1=CC=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3	XRQSPUXANRGDAV-UHFFFAOYSA-N	No	3.5	252.079	0
4588467	169751-10-4			C18H22N3NaO8S3	C1C(C(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCSSC2=CC=CC=N2)S(=O)(=O)[O-].[Na+]	ZAPNXDUFCQIHFS-UHFFFAOYSA-M	Yes	NA	527.047	0
159922	Peroxymonosulfate			O5S-2	[O-]OS(=O)(=O)[O-]	FHHJDRFHHWUPDG-UHFFFAOYSA-L	No	-1.5	111.947	-2
136948125	Dynorphin A 1-17		HMDB0012935	C69H116N23O13+	CCC(C)C(C(=O)NC(CCC[NH+]=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	ZIHYAUCIMOSJIH-QGLXRRFISA-O	No	-1.7	1474.912	1
6604918	YM 976			C17H16ClN3O	CCC1=NC2=C(C=C1)C(=NC(=O)N2CC)C3=CC(=CC=C3)Cl	MNHXYNNKDDXKNP-UHFFFAOYSA-N	No	4	313.098	0
7681	N,N-DIMETHYLBENZYLAMINE			C9H13N	CN(C)CC1=CC=CC=C1	XXBDWLFCJWSEKW-UHFFFAOYSA-N	No	2	135.105	0
134687197	UNII-DZX5IUA94D			C99H167N19O30S	CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC	DMWMUMWKGKGSNW-OPMCLZTFSA-N	No	-2.6	2135.188	0
72967	Isonicotinohydroxamic acid			C6H6N2O2	C1=CN=CC=C1C(=O)NO	HZNTVAYNXKPCFK-UHFFFAOYSA-N	No	-0.4	138.043	0
40488894	dual-release hydrocortisone			C21H30O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	JYGXADMDTFJGBT-NDNUHCHRSA-N	No	1.6	362.209	0
123908	hydroxycitric acid		HMDB0031159	C6H8O8	C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O	ZMJBYMUCKBYSCP-UHFFFAOYSA-N	No	-2.6	208.022	0
656629	Omapatrilat	D01970		C19H24N2O4S2	C1CC(N2C(C1)SCCC(C2=O)NC(=O)C(CC3=CC=CC=C3)S)C(=O)O	LVRLSYPNFFBYCZ-VGWMRTNUSA-N	No	2.8	408.118	0
9911830	Tivozanib	D09683		C22H19ClN4O5	CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl	SPMVMDHWKHCIDT-UHFFFAOYSA-N	No	4	454.104	0
11547978	UNII-8A9H4VK35Z	D10190		C22H22Cl2N4O6	CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl.O.Cl	RQXMKRRBJITKRN-UHFFFAOYSA-N	Yes	NA	508.092	0
9931954	RUCAPARIB	D10079		C19H18FN3O	CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=CC(=CC(=C34)N2)F	HMABYWSNWIZPAG-UHFFFAOYSA-N	No	2.5	323.143	0
3038981	F 1176			C24H24ClNO7	COC1=CC(=CC(=C1OC)OC)C(=O)OC(C2=CC=CC=C2)C(=O)OCC3=CC=CC=N3.Cl	FPJUMCSYAVXPRS-UHFFFAOYSA-N	Yes	NA	473.124	0
3036015	OTDMS			C24H32N6O7S2	CC1=NC=C(C(=O)N1)CN(C=O)C(=C(CCO)SS(=O)C(=C(C)N(CC2=CN=C(NC2=O)C)C=O)CCO)C	MGJFQANYAQBYHO-BMJUYKDLSA-N	No	-3.3	580.177	0
321672	Noribogaine hydrochloride			C19H25ClN2O	CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)O.Cl	BFLJLOKFWZLUTR-STGWVFMRSA-N	Yes	NA	332.166	0
73393	Genostrychnine			C21H22N2O3	C1C[N+]2(CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75)[O-]	ADTDBAKUQAKBGZ-VXJIXCKJSA-N	No	1.4	350.163	0
161215	Brucine N-oxide			C23H26N2O5	COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC	HHHQMKWPZAYIAE-ZLGAFOTDSA-N	No	0.4	410.184	0
123154	Diamantane			C14H20	C1C2CC3C4C1C5CC(C4)CC3C5C2	ZICQBHNGXDOVJF-UHFFFAOYSA-N	No	4.4	188.157	0
13035	2,2,6,6-Tetramethylpiperidine			C9H19N	CC1(CCCC(N1)(C)C)C	RKMGAJGJIURJSJ-UHFFFAOYSA-N	No	2.1	141.152	0
129724450	creatinine hippurate			C13H14N4O4	CN1C(C(=O)N=C1N)OC(=O)CNC(=O)C2=CC=CC=C2	DLELJXITRVBTBR-UHFFFAOYSA-N	No	-0.2	290.102	0
6436810	MAYSINE			C28H35ClN2O7	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C=CC4(C1O4)C)C)C)OC)(NC(=O)O2)O	PDXPLYCPNXZSAL-ZBLADFMISA-N	No	2.5	546.213	0
3531	Garcinol			C38H50O6	CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C	DTTONLKLWRTCAB-UHFFFAOYSA-N	No	10.3	602.361	0
71508666	AT-NPD1			C22H32O4	CCC=CCC(C=CC=CC=CC(CC=CCC=CCCC(=O)O)O)O	CRDZYJSQHCXHEG-HBMALMRFSA-N	No	4	360.23	0
16042541	Neuroprotectin D1		HMDB0003689	C22H32O4	CCC=CCC(C=CC=CC=CC(CC=CCC=CCCC(=O)O)O)O	CRDZYJSQHCXHEG-SFVBTVKNSA-N	No	4	360.23	0
16061125	Resolvin E2	C18173		C20H30O4	CCC(C=CC=CCC=CCC=CC=CC(CCCC(=O)O)O)O	KPRHYAOSTOHNQA-NNQKPOSRSA-N	No	3.5	334.214	0
6850746	Oils, nutmeg			C32H56	CC1CC(CCC1=C)C(C)C.CC1CC(CC=C1C)C(C)C.CC1(C2CCC(C2)C1=C)C	LLPXXXJSNSMISE-PHIZCRGKSA-N	Yes	NA	440.438	0
154256	Bazedoxifene acetate	D03062		C32H38N2O5	CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O.CC(=O)O	OMZAMQFQZMUNTP-UHFFFAOYSA-N	Yes	NA	530.278	0
129630438	glycine formate			C3H5NO4	C(C(=O)OOC=O)N	CYRQPMYUAOTCEE-UHFFFAOYSA-N	No	-0.7	119.022	0
56841530	RCS-4			C21H23NO2	CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C=C3)OC	OZCYJKDWRUIFFE-UHFFFAOYSA-N	No	5	321.173	0
10084648	CHEMBL22183			C16H20N2S	CC1=CC(=C(C=C1)SC2=CC=CC=C2CN(C)C)N	UABIXNSHHIMZEP-UHFFFAOYSA-N	No	3.5	272.135	0
129630263	glucose carbonate			C7H10O9	C(C1C(C(C2(C(O1)(OC(=O)O2)O)O)O)O)O	PRCWGXGNOVLBLC-UWZHSDBASA-N	No	-2.7	238.032	0
10986154	hypodiboric acid			B2H4O4	B(B(O)O)(O)O	SKOWZLGOFVSKLB-UHFFFAOYSA-N	No	NA	90.03	0
5283393	arachidonamide			C20H33NO	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N	BNBSCAZCQDLUDU-DOFZRALJSA-N	No	5.6	303.256	0
115250	Taraxasterol			C30H50O	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C	XWMMEBCFHUKHEX-ZJJHUPNDSA-N	No	9.1	426.386	0
162163	Centhaquine			C22H25N3	CC1=CC(=CC=C1)N2CCN(CC2)CCC3=NC4=CC=CC=C4C=C3	UJNWGFBJUHIJKK-UHFFFAOYSA-N	No	4.5	331.205	0
53311070	Imigliptin			C21H24N6O	CC1=NC2=C(C(=C1)N3CCCC(C3)N)N(C(=O)N2C)CC4=CC=CC=C4C#N	UWSKGQJKQNVRJZ-QGZVFWFLSA-N	No	1.5	376.201	0
8163	2-Undecanone	C01875	HMDB0033713	C11H22O	CCCCCCCCCC(=O)C	KYWIYKKSMDLRDC-UHFFFAOYSA-N	No	4.1	170.167	0
556998	p-Menthane-3,8-diol		HMDB0036145	C10H20O2	CC1CCC(C(C1)O)C(C)(C)O	LMXFTMYMHGYJEI-UHFFFAOYSA-N	No	2.2	172.146	0
5318042	trans-2-Hexen-1-Ol		HMDB0030952	C6H12O	CCCC=CCO	ZCHHRLHTBGRGOT-SNAWJCMRSA-N	No	1.4	100.089	0
11790200	zinc-imidazole			C6H6N4Zn	C1=CN=C[N-]1.C1=CN=C[N-]1.[Zn+2]	GMMSTIGHDDLCMI-UHFFFAOYSA-N	Yes	NA	197.988	0
78736	1-(3-Aminopropyl)imidazole			C6H11N3	C1=CN(C=N1)CCCN	KDHWOCLBMVSZPG-UHFFFAOYSA-N	No	-0.6	125.095	0
223823	decyl carbamate			C11H23NO2	CCCCCCCCCCOC(=O)N	ANWCICBGKAHUEY-UHFFFAOYSA-N	No	3.9	201.173	0
241573	Sitostenone			C29H48O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C	RUVUHIUYGJBLGI-VCVIHXEESA-N	No	9.3	412.371	0
92095	Sarsasapogenin	C03963	HMDB0030024	C27H44O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	GMBQZIIUCVWOCD-WWASVFFGSA-N	No	6.5	416.329	0
6181	66-02-4		HMDB0062622	C9H9I2NO3	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N	NYPYHUZRZVSYKL-UHFFFAOYSA-N	No	-0.5	432.867	0
5497158	iGb3			C62H117NO18	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	JMENXJYBCQFIRK-KRJDXUSZSA-N	No	12.9	1163.827	0
59691338	SCHEMBL14184849			C22H31F3N2O3	CC12CCC3C(C1CCC2NC(=O)OCC(F)(F)F)CCC4C3(C=CC(=O)N4C)C	OGBFNZPDLOPGEO-OCWMMRLVSA-N	No	4.7	428.229	0
11326715	ENOBOSARM	D10221		C19H14F3N3O3	CC(COC1=CC=C(C=C1)C#N)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	JNGVJMBLXIUVRD-SFHVURJKSA-N	No	2.7	389.099	0
135398505	tmpyp4			C44H38N8+4	C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3	ABCGFHPGHXSVKI-UHFFFAOYSA-O	No	6.7	678.322	4
6440821	Yessotoxin	C16872		C55H82O21S2	CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(C=CC(=C)CC=C)O)OC1(C9O)C)C	HCYDZFJGUKMTQB-AVHIVUAZSA-N	No	3.4	1142.479	0
6918013	Tirilazad mesylate	D06168		C39H58N6O6S	CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C.CS(=O)(=O)O.O	NTRLSGIBUFLYST-VFTWSTDHSA-N	Yes	NA	738.414	0
290486	NSC154020			C13H16N6O4	CN1C2=NC=NC3=C2C(=CN3C4C(C(C(O4)CO)O)O)C(=N1)N	HOGVTUZUJGHKPL-UHFFFAOYSA-N	No	-1.6	320.123	0
28984	Of-2499			C25H33ClN2O3	CC[NH+](CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C3=CC=CC=C3C.[Cl-]	PWUIHKRKYDIBLL-UHFFFAOYSA-N	Yes	NA	444.218	0
5817	3,4-DICHLOROBENZOIC ACID			C7H4Cl2O2	C1=CC(=C(C=C1C(=O)O)Cl)Cl	VPHHJAOJUJHJKD-UHFFFAOYSA-N	No	3.5	189.959	0
5758	2,6-DICHLOROBENZOIC ACID			C7H4Cl2O2	C1=CC(=C(C(=C1)Cl)C(=O)O)Cl	MRUDNSFOFOQZDA-UHFFFAOYSA-N	No	2.2	189.959	0
91826280	UNII-MIJ02RO47F			C64H76Cl5MnN8O4	CCCCOCCN1C=CC=CC1=C2C3=NC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=[N+]7CCOCCCC)C8=CC=CC=[N+]8CCOCCCC)C=C4)C9=CC=CC=[N+]9CCOCCCC)C=C3.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]	FVIXMTYHFFAYDY-UHFFFAOYSA-I	Yes	NA	1252.378	0
9548711	labdane			C20H38	CCC(C)CCC1C(CCC2C1(CCCC2(C)C)C)C	LEWJAHURGICVRE-AISVETHESA-N	No	8.6	278.297	0
9576787	triacsin c			C11H17N3O	CCCC=CCC=CC=CC=NNN=O	NKTGCVUIESDXPU-YLEPRARLSA-N	No	3.4	207.137	0
342303	2-bromo-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione			C17H25BrO4	CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)Br)O	WHZUIPQQEGKQGN-UHFFFAOYSA-N	No	6.3	372.094	0
417182	VILANGIN			C35H52O8	CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O	SSBANIVTGNXXSJ-UHFFFAOYSA-N	No	10.9	600.366	0
230478	4612-26-4			C6H8B2O4	B(C1=CC=C(C=C1)B(O)O)(O)O	BODYVHJTUHHINQ-UHFFFAOYSA-N	No	NA	166.061	0
457928	Bevirimat			C36H56O6	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)O	YJEJKUQEXFSVCJ-WRFMNRASSA-N	No	9.1	584.408	0
10902673	pregn-4-en-3-one			C21H32O	CCC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	AYGFEWYXKDFVIQ-NWSAAYAGSA-N	No	5.7	300.245	0
501	2-amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid			C8H18N4O2	CN(C)C(=NCCCC(C(=O)O)N)N	YDGMGEXADBMOMJ-UHFFFAOYSA-N	No	-3.6	202.143	0
31415	Laurotetanine			C19H21NO4	COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC	GVVXPMORGFYVOO-ZDUSSCGKSA-N	No	2.6	327.147	0
184297	Norstephasubine			C35H32N2O6	COC1=C2C=C(CC3C4=CC(=C(C=C4CCN3)OC)OC5=C6C(=NC=CC6=CC(=C5O)OC)CC7=CC=C(O2)C=C7)C=C1	DOUYUDBPNIGFCA-AREMUKBSSA-N	No	6.1	576.226	0
135499879	319491-68-4		HMDB0061071	C18H23N5O4S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N)OCCC)C	WQAFYWMRZOZKJD-UHFFFAOYSA-N	No	1.6	405.147	0
5312495	Pinolenic acid			C18H30O2	CCCCCC=CCC=CCCC=CCCCC(=O)O	HXQHFNIKBKZGRP-URPRIDOGSA-N	No	5.6	278.225	0
14099368	Naloxone N-Oxide			C19H21NO5	C=CC[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)[O-]	GAUIBVINJLVYRY-QBFPIVRFSA-N	No	0.9	343.142	0
5716410	AP-18			C11H12ClNO	CC(=CC1=CC=C(C=C1)Cl)C(=NO)C	MHTJEUOFLVQMCL-UFVXJIOISA-N	No	3.3	209.061	0
35733	DECHLORANE 602			C14H4Cl12O	C12C3C(C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)OC1C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl	CDBKZZACXQLFMK-UHFFFAOYSA-N	No	6	613.644	0
5321934	Thespesone			C15H14O4	CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3O)C	NBWHNPKICLVSGW-UHFFFAOYSA-N	No	1.9	258.089	0
11952	2-Aminoacetophenone		HMDB0032628	C8H9NO	C1=CC=C(C=C1)C(=O)CN	HEQOJEGTZCTHCF-UHFFFAOYSA-N	No	0.8	135.068	0
10546	Tripropyl phosphate			C9H21O4P	CCCOP(=O)(OCCC)OCCC	RXPQRKFMDQNODS-UHFFFAOYSA-N	No	1.9	224.118	0
107895	Gabazine			C15H18BrN3O3	COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O.Br	GFZHNFOGCMEYTA-UHFFFAOYSA-N	Yes	NA	367.053	0
71600094	CUDC-427			C29H36N6O4S	CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)NC3=C(N=C(S3)C4=NC=CO4)C5=CC=CC=C5)NC	HSHPBORBOJIXSQ-HARLFGEKSA-N	No	4	564.252	0
7520	Thioanisole		HMDB0034448	C7H8S	CSC1=CC=CC=C1	HNKJADCVZUBCPG-UHFFFAOYSA-N	No	2.7	124.035	0
185904	Aurantiamide			C25H26N2O3	C1=CC=C(C=C1)CC(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3	KSVKECXWDNCRTM-GOTSBHOMSA-N	No	3.9	402.194	0
124319	Aurantiamide acetate			C27H28N2O4	CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3	VZPAURMDJZOGHU-SKCDSABHSA-N	No	4.4	444.205	0
45138527	UNII-SJ5A8151JO			C29H60NO8P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(=O)O	JGGNOCUEWOGWPL-MUUNZHRXSA-N	No	6.7	581.406	0
132531398	Melicarpinone			C12H8O4	COC1=C2C=CC(=O)C=C2OC3=C1C=CO3	MULOFMBAFZELGL-UHFFFAOYSA-N	No	1.2	216.042	0
102000287	Kudinoside A			C47H74O18	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC(C6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O	MOVNHXBNDSZSGK-NSVVBMBCSA-N	No	-0.2	926.488	0
101690809	Kudinoside F			C47H74O18	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C(CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O	XTZWSOFVACVIPY-JUNLSIHZSA-N	No	-0.1	926.488	0
134715175	Kudinoside D			C47H72O17	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O	ROLIIKCIEQNTMT-IKGXGZECSA-N	No	0.8	908.477	0
135566354	Thiamet G			C9H16N2O4S	CCN=C1NC2C(C(C(OC2S1)CO)O)O	PPAIMZHKIXDJRN-FMDGEEDCSA-N	No	-0.7	248.083	0
196163	Cucurbituril			C36H36N24O12	C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O	MSBXTPRURXJCPF-UHFFFAOYSA-N	No	-6.8	996.294	0
5321775	Bavachin			C20H20O4	CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)O)C	OAUREGNZECGNQS-UHFFFAOYSA-N	No	4.1	324.136	0
158501	25(R)-Hydroxyprotopanaxadiol			C30H54O4	CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(C)(CCCC(C)(C)O)O)C)O)C)C	VKYVIIIEJKSVBR-XHJPDDKBSA-N	No	5.9	478.402	0
20687630	wolframin			C5H5W-	[CH-]=CC=CC=[W]	PKRLVZCWOWJTRJ-FBZPGIPVSA-N	No	NA	248.99	-1
16136701	UNII-7XIY785AZD			C258H384N64O78S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	RCHHVVGSTHAVPF-ZPHPLDECSA-N	No	-12.1	5820.644	0
159055	D-CAMPHOR		HMDB0059838	C10H16O	CC1(C2CCC1(C(=O)C2)C)C	DSSYKIVIOFKYAU-XCBNKYQSSA-N	No	2.2	152.12	0
46889826	oncocin			C109H177N37O24	CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C(CCCNC(=N)N)NC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C7CCCN7C(=O)C8CCCN8C(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)N	LFHRGUYKUBKTMG-BSRMMMFRSA-N	No	-7	2389.38	0
24721270	Mogroside V			C60H102O29	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)O)C)C	GHBNZZJYBXQAHG-KUVSNLSMSA-N	No	-3.7	1286.651	0
5165043	2-methylidenepentanoic Acid			C6H10O2	CCCC(=C)C(=O)O	HEBDGRTWECSNNT-UHFFFAOYSA-N	No	1.7	114.068	0
104977	1-Pyrenemethanol			C17H12O	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CO	NGDMLQSGYUCLDC-UHFFFAOYSA-N	No	4.2	232.089	0
105159	Europium(3+)			Eu+3	[Eu+3]	LNBHUCHAFZUEGJ-UHFFFAOYSA-N	No	NA	152.921	3
13754	DIAZOXON			C12H21N2O4P	CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C	VBLJFQYCTRKKKF-UHFFFAOYSA-N	No	2.1	288.124	0
10375005	72607-53-5			C7H15ClN2O	CC(=C)C(=O)NCCCN.Cl	XHIRWEVPYCTARV-UHFFFAOYSA-N	Yes	NA	178.087	0
8571	131-55-5			C13H10O5	C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O	WXNRYSGJLQFHBR-UHFFFAOYSA-N	No	2.4	246.053	0
131769975	N-Oxide abiraterone sulfate		HMDB0060848	C24H31NO5S	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4C5=C[N+](=CC=C5)[O-])C)OS(=O)(=O)O	AEEMBGRHVQPUBV-UHFFFAOYSA-N	No	3.2	445.192	0
181183	58546-34-2			C32H50O8	CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O	LKYNAQSYQLFTCM-GYXNDICUSA-N	No	2.6	562.351	0
10481797	Cucurbitacin IIb			C30H48O7	CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C	VVBWBGOEAVGFTN-LPQIEKFGSA-N	No	2	520.34	0
856	Euphadienol			C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C	CAHGCLMLTWQZNJ-UHFFFAOYSA-N	No	8.9	426.386	0
22197	Iron dilactate			C6H10FeO6	CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Fe+2]	DKKCQDROTDCQOR-UHFFFAOYSA-L	Yes	NA	233.983	0
15934091	Malonylgenistin	C16192		C24H22O13	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O	FRAUJUKWSKMNJY-RSEYPYQYSA-N	No	0.6	518.106	0
5281810	Tectoridin	C10533		C22H22O11	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O	CNOURESJATUGPN-UDEBZQQRSA-N	No	0.8	462.116	0
101240460	flutax-2			C71H64F2N2O20	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)C(=O)C(C)NC(=O)C8=C9C(=CC=C8)C1(C2=CC(=C(C=C2OC2=CC(=C(C=C21)F)O)O)F)OC9=O)C)OC(=O)C	BFFXYANUNOQCQE-OGAFWYFYSA-N	No	5.9	1302.402	0
73440	Dehydroleucodin			C15H16O3	CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)C	SKNVIAFTENCNGB-BPNCWPANSA-N	No	1.5	244.11	0
167683	Leucodin	C09394		C15H18O3	CC1C2CCC(=C3C(C2OC1=O)C(=CC3=O)C)C	BJPSSVHNEGMBDQ-NUZBWSBOSA-N	No	1.6	246.126	0
61926	ALLYL METHYL TRISULFIDE		HMDB0034416	C4H8S3	CSSSCC=C	JGMPRNFEEAJLAJ-UHFFFAOYSA-N	No	2	151.979	0
22383	Dipropyl trisulfide		HMDB0032825	C6H14S3	CCCSSSCCC	GAZXPZNJTZIGBO-UHFFFAOYSA-N	No	3.1	182.026	0
104285	Dipropyl tetrasulfide			C6H14S4	CCCSSSSCCC	GJKGKILUTIBVOI-UHFFFAOYSA-N	No	3.6	213.998	0
522834	1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone		HMDB0031308	C6H9NO	CC(=O)C1=NCCC1	DQBQWWSFRPLIAX-UHFFFAOYSA-N	No	-0.4	111.068	0
61951	2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine		HMDB0041565	C7H8N2S	CC1=NC=C2CSCC2=N1	XSUYIZJJKIKWFN-UHFFFAOYSA-N	No	0.7	152.041	0
25109292	Ezutromid			C19H15NO3S	CCS(=O)(=O)C1=CC2=C(C=C1)OC(=N2)C3=CC4=CC=CC=C4C=C3	KSGCNXAZROJSNW-UHFFFAOYSA-N	No	4.3	337.077	0
11965427	Lifitegrast	D10374		C29H24Cl2N2O7S	CS(=O)(=O)C1=CC=CC(=C1)CC(C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl	JFOZKMSJYSPYLN-QHCPKHFHSA-N	No	4.7	614.068	0
5311479	PSB 1115			C14H14N4O5S	CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O	UYDRRQPGDSIMNU-UHFFFAOYSA-N	No	0.7	350.068	0
16725849	8,14-Dihydroxyefavirenz			C14H9ClF3NO4	C1CC1(C#CC2(C3=CC(=CC(=C3NC(=O)O2)O)Cl)C(F)(F)F)O	WILFXLMJFSKQRP-ZDUSSCGKSA-N	No	2.2	347.017	0
9826472	Sorafenib N-Oxide		HMDB0060873	C21H16ClF3N4O4	CNC(=O)C1=[N+](C=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)[O-]	BQAZCCVUZDIZDC-UHFFFAOYSA-N	No	3.6	480.081	0
11715688	UNII-0OAZ8PB6S3			C16H19NO	CC1=CC=CC=C1OC(CCN)C2=CC=CC=C2	QEXPFYRHIYKWEW-MRXNPFEDSA-N	No	3.2	241.147	0
9887255	24,25-Epoxycholesterol			C27H44O2	CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C	OSENKJZWYQXHBN-SUSFDCQQSA-N	No	6.6	400.334	0
71594463	Albuvirtide			C202H303N53O72	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CCCCNC(=O)COCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC3=CN=CN3)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC6=CNC7=CC=CC=C76)N	QNWVQSLLLTZQPH-VIIPOJRNSA-N	No	-20.6	4625.174	0
9917662	Atovaquone and proguanil			C33H36Cl3N5O3	CC(C)N=C(N)N=C(N)NC1=CC=C(C=C1)Cl.C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O.Cl	IOTAOYHKWICOBK-UHFFFAOYSA-N	Yes	NA	655.188	0
11504295	OLODATEROL	D10145		C21H26N2O5	CC(C)(CC1=CC=C(C=C1)OC)NCC(C2=CC(=CC3=C2OCC(=O)N3)O)O	COUYJEVMBVSIHV-SFHVURJKSA-N	No	1.8	386.184	0
12744	1-BROMOUNDECANE			C11H23Br	CCCCCCCCCCCBr	IKPSIIAXIDAQLG-UHFFFAOYSA-N	No	6.5	234.098	0
9818128	Zinc nicotinate			C12H8N2O4Zn	C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Zn+2]	VYAAXNAPTXCMLY-UHFFFAOYSA-L	Yes	NA	307.978	0
5312419	Sapienic acid	C21942		C16H30O2	CCCCCCCCCC=CCCCCC(=O)O	NNNVXFKZMRGJPM-KHPPLWFESA-N	No	6.2	254.225	0
10223268	epicocconone			C23H22O7	CC=CC=CC=CC(=O)C=C(C1=C2C=C3CC(OC=C3C(=O)C2(OC1=O)C)CO)O	JKMBMIMLVFMXRW-LYYFRFARSA-N	No	1.9	410.137	0
124356	Physalin F			C28H30O10	CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	VSLWNSSUMFSGFF-CBSFSRJCSA-N	No	0.1	526.184	0
538561	Arglabin			C15H18O3	CC1=CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4	UVJYAKBJSGRTHA-UHFFFAOYSA-N	No	1.7	246.126	0
11499245	Tavaborole	D10169		C7H6BFO2	B1(C2=C(CO1)C=C(C=C2)F)O	LFQDNHWZDQTITF-UHFFFAOYSA-N	No	NA	152.044	0
12130759	1313-49-1			N2Zn3	[N-]=[Zn].[N-]=[Zn].[Zn+2]	AKJVMGQSGCSQBU-UHFFFAOYSA-N	Yes	NA	221.79	0
70355	947-19-3			C13H16O2	C1CCC(CC1)(C(=O)C2=CC=CC=C2)O	QNODIIQQMGDSEF-UHFFFAOYSA-N	No	2.6	204.115	0
92387	71868-10-5			C15H21NO2S	CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2	LWRBVKNFOYUCNP-UHFFFAOYSA-N	No	2.4	279.129	0
11816	Methyl 2-benzoylbenzoate			C15H12O3	COC(=O)C1=CC=CC=C1C(=O)C2=CC=CC=C2	NQSMEZJWJJVYOI-UHFFFAOYSA-N	No	2.7	240.079	0
6443046	Geissoschizine methyl ether			C22H26N2O3	CC=C1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34	VAMJZLUOKJRHOW-XEASWFAXSA-N	No	2.7	366.194	0
44232548	Stribild			C94H120ClF2N16O27PS3	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5.CC(C)C(CO)N1C=C(C(=O)C2=CC(=C(C=C21)OC)CC3=C(C(=CC=C3)Cl)F)C(=O)O.CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C.C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F.C(=CC(=O)O)C(=O)O	FMCLRHTZMTUYMI-JFQFMQNHSA-N	Yes	NA	2105.71	0
54736666	Triumeq			C42H48F2N12O9S	CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O.C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N.C1C(OC(S1)CO)N2C=CC(=NC2=O)N	SRMOJRAUYXTFJA-RAKRLELNSA-N	Yes	NA	934.336	0
358832	2174-59-6		HMDB0037571	C20H20O8	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)OC)OC)OC	DOFJNFPSMUCECH-UHFFFAOYSA-N	No	3.2	388.116	0
23247763	Tetrahydroaplysulphurin			C22H32O5	CC1C2=C(CCC3C2C(OC3OC(=O)C)OC1=O)C4(CCCC(C4)(C)C)C	LYEXPFKXURJWNG-MEYBLWIUSA-N	No	4.6	376.225	0
102483579	Gracilin H			C22H28O8	CC(=O)OC1C2C3C(OC2OC1OC(=O)C)OC(=O)C3=CCC4=CC(CCC4)(C)C	AGYACPJFQUCCJJ-OSMSLIPZSA-N	No	3.1	420.178	0
147900	Repandusinic acid A			C41H30O28	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(=CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O	WUTXIOAKRFKQHK-UHFFFAOYSA-N	No	0.3	970.092	0
87135269	carboxy methyl lysine			C8H16N2O4	CN(C(CCCCN)C(=O)O)C(=O)O	RRUYWEMUWIRRNB-LURJTMIESA-N	No	-2.7	204.111	0
10581286	Russelioside B			C40H66O17	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CC=C3C2)O)C(C)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O	ZIRUZIJLGKNREM-YHLNJBGQSA-N	No	-0.8	818.43	0
53393127	1254944-66-5			C18H19NO3S2	CCOC(=O)C1CC2=CC=CC=C2CN1C(=O)C3=CC=C(S3)SC	UIEBLUZPSFAFOC-UHFFFAOYSA-N	No	4.1	361.081	0
44148067	Nabiximols			C42H60O4	CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O.CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O	SSNHGLKFJISNTR-FWUPRJFYSA-N	Yes	NA	628.449	0
53865186	Keto-itraconazole			C35H36Cl2N8O5	CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	GZEZATDDANETAV-CEAPFGRNSA-N	No	4.5	718.219	0
45039625	Keto Itraconazole			C35H36Cl2N8O5	CC(C(=O)C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	GZEZATDDANETAV-QQPVTLCMSA-N	No	4.5	718.219	0
53789808	89848-41-9			C31H30Cl2N8O4	C1CN(CCN1C2=CC=C(C=C2)N3C=NNC3=O)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	FBAPZOQKYAPBHI-DLFZDVPBSA-N	No	4.2	648.177	0
108222	Hydroxy Itraconazole		HMDB0061035	C35H38Cl2N8O5	CC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	ISJVOEOJQLKSJU-UHFFFAOYSA-N	No	4.5	720.234	0
5320313	Oroxin A			C21H20O10	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O	IPQKDIRUZHOIOM-IAAKTDFRSA-N	No	0.9	432.106	0
10077207	Oroxin B			C27H30O15	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O	HAYLVXFWJCKKDW-IJTBWITGSA-N	No	-1.3	594.158	0
11563	3-BROMOPHENOL			C6H5BrO	C1=CC(=CC(=C1)Br)O	MNOJRWOWILAHAV-UHFFFAOYSA-N	No	2.6	171.952	0
445487	Hydroxide, hydrate			H3O2-	O.[OH-]	JEGUKCSWCFPDGT-UHFFFAOYSA-M	Yes	NA	35.013	-1
91688	64359-81-5			C11H17Cl2NOS	CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl	PORQOHRXAJJKGK-UHFFFAOYSA-N	No	5.1	281.041	0
73866844	SCHEMBL136707			C20H30O3	CCC(CCCCCCC=CC=CC=CC=CC=CC(=O)O)O	IVVBLUGHDNNLFF-UHFFFAOYSA-N	No	5.7	318.219	0
56848721	18R-Resolvin E3			C20H30O4	CCC(C(C=CC=CC=CCC=CCC=CCCCC(=O)O)O)O	WYCMUVNNXSREQB-HVPSRUGQSA-N	No	3.6	334.214	0
6918545	Combretastatin A-1 phosphate			C18H18Na4O12P2	COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]	NRKFVEPAQNCYNJ-YGGCHVFLSA-J	Yes	NA	579.986	0
542755	1H,1H,2H,2H-Perfluorodecanethiol			C10H5F17S	C(CS)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	URJIJZCEKHSLHA-UHFFFAOYSA-N	No	6.7	479.984	0
114994	Halofenozide	C18791		C18H19ClN2O2	CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl	CNKHSLKYRMDDNQ-UHFFFAOYSA-N	No	3	330.114	0
11776207	UNII-4K975984MG			C16H14N2	CNC1=CC=C(C=C1)C2=NC3=CC=CC=C3C=C2	SLVJLLSYTZXMFL-UHFFFAOYSA-N	No	3.9	234.116	0
67520	1,2,4-Triazine			C3H3N3	C1=CN=NC=N1	FYADHXFMURLYQI-UHFFFAOYSA-N	No	-0.8	81.033	0
9846339	gallium maltolate			C18H15GaO9	CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].[Ga+3]	ASYYOZSDALANRF-UHFFFAOYSA-K	Yes	NA	443.997	0
6992111	L-2-Aminoadipate			C6H10NO4-	C(CC(C(=O)[O-])[NH3+])CC(=O)[O-]	OYIFNHCXNCRBQI-BYPYZUCNSA-M	No	-1.9	160.061	-1
25117126	Defactinib	D10618		C20H21F3N8O3S	CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F	FWLMVFUGMHIOAA-UHFFFAOYSA-N	No	1.4	510.141	0
5318228	79559-61-8		HMDB0029524	C20H24O4	COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O	JHJPDDBIHSFERA-UHFFFAOYSA-N	No	3.1	328.167	0
11514263	Renepho			C5H6CaMgO7	CC(=O)[O-].CC(=O)[O-].C(=O)([O-])[O-].[Mg+2].[Ca+2]	JXDFHWDMILPNON-UHFFFAOYSA-J	Yes	NA	241.959	0
6850759	Kummel			C26H42O7	CC1=CCC(CC1)C(=C)C.CC1=CCC(CC1=O)C(=C)C.C(C1C(C(C(C(O1)O)O)O)O)O	YBDWEHBHEOKOOQ-SCRCCMNGSA-N	Yes	NA	466.293	0
13892722	Shanzhiside methyl ester			C17H26O11	CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O	KKSYAZCUYVRKML-IRDZEPHTSA-N	No	-2.6	406.148	0
162823	Barlerin			C19H28O12	CC(=O)OC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C	ARFRZOLTIRQFCI-NGQYDJQZSA-N	No	-2	448.158	0
11116353	2,5-Anhydro-D-mannose			C6H10O5	C(C1C(C(C(O1)C=O)O)O)O	LKAPTZKZHMOIRE-KVTDHHQDSA-N	No	-1.3	162.053	0
2769344	2,3-Difluoroanisole			C7H6F2O	COC1=C(C(=CC=C1)F)F	RDOGTTNFVLSBKG-UHFFFAOYSA-N	No	2.2	144.039	0
442416	Agnuside	C09765		C22H26O11	C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O	GLACGTLACKLUJX-QNAXTHAFSA-N	No	-1.1	466.148	0
54710993	Xanthomycin			C29H40Cl2N8O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCN(CC5)C(=N)N=C(N)N)N(C)C)O.Cl.Cl	YWILDZMVBIMXID-KGHBUBBXSA-N	Yes	NA	698.235	0
11719003	Ulixertinib	D11038		C21H22Cl2N4O2	CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)Cl	KSERXGMCDHOLSS-LJQANCHMSA-N	No	4.1	432.112	0
145826	3',4'-dihydroxyflavonol			C15H10O5	C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O	KPGMHZQXQVDYNT-UHFFFAOYSA-N	No	2.7	270.053	0
71528764	2CCPA			C22H41O5P	CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(C1)O	PUPWWTUVIZOPTB-KTKRTIGZSA-N	No	6.3	416.269	0
3692	imetit	C17931		C6H10N4S	C1=C(NC=N1)CCSC(=N)N	PEHSVUKQDJULKE-UHFFFAOYSA-N	No	0.2	170.063	0
9851724	AVE 0991			C29H32N4O5S2	CCNC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C(=C(N=C3C4=CC=CC=C4)OC)C=O	QTOZBSNPDCWHPV-UHFFFAOYSA-N	No	5.6	580.181	0
137178700	calcium folate			C38H36CaN14O12	C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.[Ca+2]	HGYRJXCWGJBMNZ-NMFAMCKASA-L	Yes	NA	920.226	0
3356745	POTASSIUM PHTHALIMIDE			C8H4KNO2	C1=CC=C2C(=C1)C(=O)[N-]C2=O.[K+]	FYRHIOVKTDQVFC-UHFFFAOYSA-M	Yes	NA	184.988	0
50590	Cyprofuram	C18909		C14H14ClNO3	C1CC1C(=O)N(C2CCOC2=O)C3=CC(=CC=C3)Cl	KRZUZYJEQBXUIN-UHFFFAOYSA-N	No	2.5	279.066	0
66765263	SCHEMBL671444			C22H18ClF2N3O2S	CCCN1C=C(C=N1)N2C(=C(C3=C2C(=C(C=C3)Cl)F)SC4=CC=CC(=C4F)C(=O)O)C	QNKMXCMJVQFBLM-UHFFFAOYSA-N	No	5.6	461.078	0
162181	O-Demethylmetoprolol			C14H23NO3	CC(C)NCC(COC1=CC=C(C=C1)CCO)O	CUKXSBOAIJILRY-UHFFFAOYSA-N	No	1.3	253.168	0
10105079	74027-60-4			C12H19NO3	COCCC1=CC=C(C=C1)OCC(CN)O	XJWXVDJGNOHFLR-UHFFFAOYSA-N	No	0.6	225.136	0
57346156	Cyclopropaneoctanoic acid			C11H20O2	C1CC1CCCCCCCC(=O)O	NDHMBVUODHGBAF-UHFFFAOYSA-N	No	4.1	184.146	0
44144829	Finalgon			C29H44N2O6	CCCCCCCCCNC(=O)C1=CC(=C(C=C1)O)OC.CCCCOCCOC(=O)C1=CN=CC=C1	NNYPTHPMIHGVJY-UHFFFAOYSA-N	Yes	NA	516.32	0
11255350	Desmethylescitalopram			C19H19FN2O	CNCCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	PTJADDMMFYXMMG-IBGZPJMESA-N	No	2.8	310.148	0
90579	2,3-Dihydroxybenzaldehyde			C7H6O3	C1=CC(=C(C(=C1)O)O)C=O	IXWOUPGDGMCKGT-UHFFFAOYSA-N	No	1.5	138.032	0
3083575	Obtusifolin	C17039		C16H12O5	CC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O	NYRXUBDGDSRBGB-UHFFFAOYSA-N	No	3	284.068	0
5273568	Fraxin			C16H18O10	COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O	CRSFLLTWRCYNNX-QBNNUVSCSA-N	No	-0.6	370.09	0
69894	Isoscopoletin	C18079	HMDB0132246	C10H8O4	COC1=C(C=C2C=CC(=O)OC2=C1)O	SYTYLPHCLSSCOJ-UHFFFAOYSA-N	No	1.5	192.042	0
129669183	lactose glutamate			C17H27NO15	C1CC(=O)OC2(C(C(C(OC2(OC(=O)C1N)CO)OC3C(OC(C(C3O)O)O)CO)O)O)O	HAUPQQKYMUKBFL-PGNUICOASA-N	No	-5.9	485.138	0
6439929	Guggulsterone E			C21H28O2	CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	WDXRGPWQVHZTQJ-AUKWTSKRSA-N	No	3.9	312.209	0
204103	Revaprazan Hydrochloride	D05722		C22H24ClFN4	CC1C2=CC=CC=C2CCN1C3=NC(=NC(=C3C)C)NC4=CC=C(C=C4)F.Cl	MALPZYQJEDBIAK-UHFFFAOYSA-N	Yes	NA	398.167	0
11029757	1,3-dioxole			C3H4O2	C1OC=CO1	ABADUMLIAZCWJD-UHFFFAOYSA-N	No	0.3	72.021	0
10138988	Smad3 Inhibitor, SIS3			C28H27N3O3	CN1C(=C(C2=C1N=CC=C2)C=CC(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5	IJYPHMXWKKKHGT-VAWYXSNFSA-N	No	4.3	453.205	0
91773	Tebufenozide	C18526		C22H28N2O2	CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C	QYPNKSZPJQQLRK-UHFFFAOYSA-N	No	3.9	352.215	0
85875	2,5-Dimethoxy-4-methylamphetamine			C12H19NO2	CC1=CC(=C(C=C1OC)CC(C)N)OC	NTJQREUGJKIARY-UHFFFAOYSA-N	No	2.2	209.142	0
62065	Brolamfetamine			C11H16BrNO2	CC(CC1=CC(=C(C=C1OC)Br)OC)N	FXMWUTGUCAKGQL-UHFFFAOYSA-N	No	2.6	273.036	0
76632	2,5-Dimethoxyphenethylamine			C10H15NO2	COC1=CC(=C(C=C1)OC)CCN	WNCUVUUEJZEATP-UHFFFAOYSA-N	No	1.3	181.11	0
10267191	69587-11-7			C10H14INO2	COC1=CC(=C(C=C1CCN)OC)I	PQHQBRJAAZQXHL-UHFFFAOYSA-N	No	1.8	307.007	0
12074193	207740-24-7			C12H19NO2S	CCSC1=C(C=C(C(=C1)OC)CCN)OC	HCWQGDLBIKOJPM-UHFFFAOYSA-N	No	2.1	241.114	0
44350070	2C-T-4			C13H21NO2S	CC(C)SC1=C(C=C(C(=C1)OC)CCN)OC	HDYZSVKZKDPLDT-UHFFFAOYSA-N	No	2.5	255.129	0
24728635	2C-T-7			C13H21NO2S	CCCSC1=C(C=C(C(=C1)OC)CCN)OC	OLEVEPDJOFPJTF-UHFFFAOYSA-N	No	2.6	255.129	0
104739	95896-78-9		HMDB0032928	C12H13N5	CC1=CC2=NC=C(N=C2C3=C1N(C(=N3)N)C)C	LAZSIJHHPMHKQI-UHFFFAOYSA-N	No	1.4	227.117	0
104855	92180-79-5			C12H13N5	CC1=NC2=C(C3=C(C=C2)N(C(=N3)N)C)N=C1C	JFQHIQJNQCWLNR-UHFFFAOYSA-N	No	1.4	227.117	0
102197827	Azadioxatriangulenium			C19H10NO2+	C1=CC2=C3C(=C1)OC4=CC=CC5=C4C3=C6C(=[NH+]2)C=CC=C6O5	HQRMXEROCDDMGF-UHFFFAOYSA-O	No	4.5	284.071	1
29164	Of 2447			C19H27ClN2O	CC[NH+](CC)CCN1C2=C(C=C(C=C2)C)C3=C1C(=O)CCC3.[Cl-]	XVQIDQAYNDBYGT-UHFFFAOYSA-N	Yes	NA	334.181	0
14160521	Gibberellin A101		HMDB0041408	C20H26O6	CC12CCCC3(C1C(C45C3CCC(C4)(C(=C)C5O)O)C(=O)O)COC2=O	TVHWJBUVLOSPPI-UHFFFAOYSA-N	No	0.5	362.173	0
53358942	Idasanutlin			C31H29Cl2F2N3O4	CC(C)(C)CC1C(C(C(N1)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC)C3=C(C(=CC=C3)Cl)F)(C#N)C4=C(C=C(C=C4)Cl)F	TVTXCJFHQKSQQM-LJQIRTBHSA-N	No	4.3	615.15	0
11350701	Choline fenofibrate	D08890		C22H28ClNO5	CC(C)(C(=O)[O-])OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl.C[N+](C)(C)CCO	JWAZHODZSADEHB-UHFFFAOYSA-M	Yes	NA	421.166	0
6442267	DHOG			C47H68I6N2O6	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC1=C(C(=C(C=C1I)I)N)I)COC(=O)CCCCCCC2=C(C(=C(C=C2I)I)N)I	WPURVAFCMUEHIC-KTKRTIGZSA-N	No	17.7	1517.935	0
24779463	1-heptadecanoyl-sn-glycero-3-phosphocholine		HMDB0012108	C25H52NO7P	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	SRRQPVVYXBTRQK-XMMPIXPASA-N	No	6.1	509.348	0
497299	1-octadecanoyl-sn-glycero-3-phosphocholine		HMDB0010384	C26H54NO7P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	IHNKQIMGVNPMTC-RUZDIDTESA-N	No	6.6	523.364	0
11005824	LPC(18:2)		HMDB0010386	C26H50NO7P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	SPJFYYJXNPEZDW-FTJOPAKQSA-N	No	5	519.332	0
24779481	LPC(24:0)		HMDB0010405	C32H66NO7P	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	SKJMUADLQLZAGH-WJOKGBTCSA-N	No	9.9	607.458	0
131750810	lysoPC a C26:0		HMDB0029205	C34H70NO7P	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	WSDKRPCAPHRNNZ-MGBGTMOVSA-N	No	11	635.489	0
131750814	lysoPC a C26:1		HMDB0029220	C34H68NO7P	CCCCCCCCCCCCCCCCCCCCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	HHNUOPXCCKOIPL-VTFFUMFSSA-N	No	10	633.473	0
131750811	lysoPC a C28:0		HMDB0029206	C36H74NO7P	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	VPAMUPUPKCTFGJ-PGUFJCEWSA-N	No	12.1	663.52	0
131750816	lysoPC a C28:1		HMDB0029221	C36H72NO7P	CCCCCCCCCCCCCCCCCCCCCCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	VCXKVGMRVJRCIV-XRKADIMJSA-N	No	11.1	661.505	0
13917464	1-hexanoyl-sn-glycero-3-phosphocholine		HMDB0029207	C14H30NO7P	CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	WDNDPXJAUNUOFK-CYBMUJFWSA-N	No	0.1	355.176	0
124202091	SM C16:1		HMDB0029216	C40H80N2O6P+	CCCCCCCC=CCCCCCCCC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCC)O	ZKIVREDSEABFBU-NDBDZNEVSA-O	No	11.6	715.575	1
10245190	Decanoylcarnitine		HMDB0000651	C17H33NO4	CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	LZOSYCMHQXPBFU-UHFFFAOYSA-N	No	4.5	315.241	0
129848702	decadienyl-l-carnitine			C17H31NO3	CCCCCCC=CC=CC(CC(=O)[O-])(C[N+](C)(C)C)O	QOEAXNMFJWVZIG-QGZVFWFLSA-N	No	3.7	297.23	0
168381	Lauroylcarnitine		HMDB0002250	C19H37NO4	CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	FUJLYHJROOYKRA-QGZVFWFLSA-N	No	5.5	343.272	0
53481699	3-Hydroxy-9Z-octadecenoylcarnitine		"HMDB0011195;HMDB0013124;HMDB0013125;HMDB0013126;HMDB0013127;HMDB0013129;HMDB0013130;HMDB0013131;HMDB0013132;HMDB0013133;HMDB0013134;HMDB0013154;HMDB0013156;HMDB0013157;HMDB0013159;HMDB0013161;HMDB0013164;HMDB0013166;HMDB0013199;HMDB0013202;HMDB0013205;HMDB0013207;HMDB0013230;HMDB0013232;HMDB0013238;HMDB0013288;HMDB0013321;HMDB0013324;HMDB0013326;HMDB0013327;HMDB0013328;HMDB0013329;HMDB0013330;HMDB0013331;HMDB0013332;HMDB0013333;HMDB0013335;HMDB0013336;HMDB0013337;HMDB0013338;HMDB0013339;HMDB0013340;HMDB0041637"	C25H47NO5	CCCCCCCCC=CCCCCCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O	ARMIMRSBKXMKOF-QXZRMERTSA-N	No	7	441.345	0
53477791	Tetradecanoylcarnitine		HMDB0005066	C21H41NO4	CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	PSHXNVGSVNEJBD-LJQANCHMSA-N	No	6.6	371.304	0
129848693	tetradecadienyl-l-carnitine			C21H39NO3	CCCCCCCCCCC=CC=CC(CC(=O)[O-])(C[N+](C)(C)C)O	MDSXUXANDGCYGY-OAQYLSRUSA-N	No	5.9	353.293	0
129882841	hydroxytetradecadienyl-l-carnitine			C21H39NO4	C[N+](C)(C)CC(CC(=O)[O-])(C=CC=CCCCCCCCCCCO)O	VEOYBEJCEMJLHN-OAQYLSRUSA-N	No	4.3	369.288	0
11953816	L-Palmitoylcarnitine	C02990	HMDB0000222	C23H45NO4	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	XOMRRQXKHMYMOC-OAQYLSRUSA-N	No	7.7	399.335	0
52922056	stearoylcarnitine		HMDB0000848	C25H49NO4	CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	FNPHNLNTJNMAEE-HSZRJFAPSA-N	No	8.8	427.366	0
6450015	Linoleoylcarnitine		HMDB0006469	C25H45NO4	CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	MJLXQSQYKZWZCB-DQFWFXSYSA-N	No	7.2	423.335	0
7045767	Acetyl-L-carnitine		HMDB0000201	C9H17NO4	CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	RDHQFKQIGNGIED-MRVPVSSYSA-N	No	0.4	203.116	0
107738	Propionylcarnitine	C03017	HMDB0000824	C10H19NO4	CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	UFAHZIUFPNSHSL-UHFFFAOYSA-N	No	0.9	217.131	0
213144	Butyrylcarnitine		HMDB0002013	C11H21NO4	CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	QWYFHHGCZUCMBN-SECBINFHSA-N	No	1.2	231.147	0
91825568	3-Methylglutarylcarnitine		HMDB0000552	C13H23NO6	CC(CC(=O)O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	HFCPFJNSBPQJDP-UHFFFAOYSA-N	No	0.6	289.153	0
91825636	tiglyl carnitine		HMDB0002366	C12H21NO4	CC=C(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C	WURBQCVBQNMUQT-OLKPEBQYSA-N	No	1.6	243.147	0
449186	octanoylcarnitine			C15H30NO4+	CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CXTATJFJDMJMIY-CYBMUJFWSA-O	No	2.7	288.217	1
6322	L-arginine	"C00062;D02982"	HMDB0000517	C6H14N4O2	C(CC(C(=O)O)N)CN=C(N)N	ODKSFYDXXFIFQN-BYPYZUCNSA-N	No	-4.2	174.112	0
206	Hexopyranose	C00738		C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-UHFFFAOYSA-N	No	-2.6	180.063	0
144	5-Hydroxy-DL-tryptophan	C01017		C11H12N2O3	C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N	LDCYZAJDBXYCGN-UHFFFAOYSA-N	No	-1.2	220.085	0
11005	Tetradecanoic acid	C06424	HMDB0000806	C14H28O2	CCCCCCCCCCCCCC(=O)O	TUNFSRHWOTWDNC-UHFFFAOYSA-N	No	5.3	228.209	0
10465	HEPTADECANOIC ACID		HMDB0002259	C17H34O2	CCCCCCCCCCCCCCCCC(=O)O	KEMQGTRYUADPNZ-UHFFFAOYSA-N	No	6.9	270.256	0
5280934	linolenic acid	C06427	HMDB0001388	C18H30O2	CCC=CCC=CCC=CCCCCCCCC(=O)O	DTOSIQBPPRVQHS-PDBXOOCHSA-N	No	5.9	278.225	0
92135	(R)-3-Hydroxybutanoic acid	C01089	HMDB0000011	C4H8O3	CC(CC(=O)O)O	WHBMMWSBFZVSSR-GSVOUGTGSA-N	No	-0.5	104.047	0
150929	3,4-Dihydroxybutanoic acid		HMDB0000337	C4H8O4	C(C(CO)O)C(=O)O	DZAIOXUZHHTJKN-UHFFFAOYSA-N	No	-1.6	120.042	0
192742	2,4-Dihydroxybutanoic acid		HMDB0000360	C4H8O4	C(CO)C(C(=O)O)O	UFYGCFHQAXXBCF-UHFFFAOYSA-N	No	-1.2	120.042	0
99823	2-Hydroxy-3-methylbutanoic acid		HMDB0000407	C5H10O3	CC(C)C(C(=O)O)O	NGEWQZIDQIYUNV-UHFFFAOYSA-N	No	0.5	118.063	0
69362	beta-Hydroxyisovaleric acid	C20827	HMDB0000754	C5H10O3	CC(C)(CC(=O)O)O	AXFYFNCPONWUHW-UHFFFAOYSA-N	No	-0.3	118.063	0
1662	MEGLUTOL	"C03761;D04897"	"HMDB0000355;HMDB0059737"	C6H10O5	CC(CC(=O)O)(CC(=O)O)O	NPOAOTPXWNWTSH-UHFFFAOYSA-N	No	-1.2	162.053	0
96	acetoacetic acid	C00164	HMDB0000060	C4H6O3	CC(=O)CC(=O)O	WDJHALXBUFZDSR-UHFFFAOYSA-N	No	-0.4	102.032	0
54670067	l-ascorbic acid	"C00072;D00018"	HMDB0000044	C6H8O6	C(C(C1C(=C(C(=O)O1)O)O)O)O	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	No	-1.6	176.032	0
649	dihydrouracil	C00429	HMDB0000076	C4H6N2O2	C1CNC(=O)NC1=O	OIVLITBTBDPEFK-UHFFFAOYSA-N	No	-1.1	114.043	0
222285	ERYTHRITOL	"C00503;D08915"		C4H10O4	C(C(C(CO)O)O)O	UNXHWFMMPAWVPI-ZXZARUISSA-N	No	-2.3	122.058	0
757	glycolic acid	"C00160;C03547"	HMDB0000115	C2H4O3	C(C(=O)O)O	AEMRFAOFKBGASW-UHFFFAOYSA-N	No	-1.1	76.016	0
68152	3-Hydroxypropionic acid	C01013	HMDB0000700	C3H6O3	C(CO)C(=O)O	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	No	-1	90.032	0
1198	isocitric acid	C00311	HMDB0000193	C6H8O7	C(C(C(C(=O)O)O)C(=O)O)C(=O)O	ODBLHEXUDAPZAU-UHFFFAOYSA-N	No	-1.8	192.027	0
107689	L-Lactic acid	C00186		C3H6O3	CC(C(=O)O)O	JVTAAEKCZFNVCJ-REOHCLBHSA-N	No	-0.7	90.032	0
971	oxalic acid	C00209	HMDB0002329	C2H2O4	C(=O)(C(=O)O)O	MUBZPKHOEPUJKR-UHFFFAOYSA-N	No	-0.3	89.995	0
6613	pantothenic acid	"C00864;D07413"	HMDB0000210	C9H17NO5	CC(C)(CO)C(C(=O)NCCC(=O)O)O	GHOKWGTUZJEAQD-ZETCQYMHSA-N	No	-1.1	219.111	0
441476	pectin	C08348	HMDB0003402	C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-DTEWXJGMSA-N	No	-2.3	194.043	0
8158	NONANOIC ACID	C01601	HMDB0000847	C9H18O2	CCCCCCCCC(=O)O	FBUKVWPVBMHYJY-UHFFFAOYSA-N	No	3.5	158.131	0
338	salicylic acid	"C00805;D00097"	HMDB0001895	C7H6O3	C1=CC=C(C(=C1)C(=O)O)O	YGSDEFSMJLZEOE-UHFFFAOYSA-N	No	2.3	138.032	0
1030	1,2-propanediol	"C00583;D00078"	HMDB0001881	C3H8O2	CC(CO)O	DNIAPMSPPWPWGF-UHFFFAOYSA-N	No	-0.9	76.052	0
79437	1,3,7-Trimethyluric acid	C16361	HMDB0002123	C8H10N4O3	CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C	BYXCFUMGEBZDDI-UHFFFAOYSA-N	No	-0.4	210.075	0
2724705	Levoglucosan		HMDB0000640	C6H10O5	C1C2C(C(C(C(O1)O2)O)O)O	TWNIBLMWSKIRAT-VFUOTHLCSA-N	No	-2.1	162.053	0
91611	1,7-Dimethyluric acid	C16356	HMDB0011103	C7H8N4O3	CN1C2=C(NC1=O)NC(=O)N(C2=O)C	NOFNCLGCUJJPKU-UHFFFAOYSA-N	No	-0.2	196.06	0
86290034	1-arachidonoylglycerophosphoinositol		"HMDB0061690;HMDB0062722"	C29H49O12P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	LXUGKKVCSTYZFK-VUSDMFPISA-N	No	1.5	620.296	0
52924053	LPC(20:2)		HMDB0010392	C28H54NO7P	CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	YYQVCMMXPIJVHY-ZOIJLGJPSA-N	No	6.1	547.364	0
5313990	1-Linoleoylglycerophosphocholine			C26H51NO7P+	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	SPJFYYJXNPEZDW-FTJOPAKQSA-O	No	5.1	520.34	1
90657442	1-18:2-lysoPE			C23H44NO7P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O	DBHKHNGBVGWQJE-USWSLJGRSA-N	No	4	477.286	0
5313988	1-Oleoylglycerophosphocholine			C26H53NO7P+	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	YAMUFBLWGFFICM-PTGWMXDISA-O	No	5.8	522.356	1
58177709	1-18:1-lysoPE			C23H46NO7P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O	PYVRVRFVLRNJLY-MZMPXXGTSA-N	No	4.7	479.301	0
86555	1-Palmitoylglycerophosphocholine	C04102	HMDB0062541	C24H51NO7P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	ASWBNKHCZGQVJV-UHFFFAOYSA-O	No	5.6	496.34	1
46891690	1-stearoyl-sn-glycero-3-phosphoethanolamine			C23H48NO7P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O	BBYWOYAFBUOUFP-JOCHJYFZSA-N	No	5.6	481.317	0
71581135	1-stearoylglycerophosphoinositol		"HMDB0061696;HMDB0062777"	C27H53O12P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	MXAFDFDAIFZFET-QIEOIKHQSA-N	No	3.4	600.327	0
517460	2-aminobutyrate			C4H9NO2	CCC(C(=O)[O-])[NH3+]	QWCKQJZIFLGMSD-UHFFFAOYSA-N	No	-1.9	103.063	0
43	2-hydroxyglutaric acid	C02630	HMDB0059655	C5H8O5	C(CC(=O)O)C(C(=O)O)O	HWXBTNAVRSUOJR-UHFFFAOYSA-N	No	-1	148.037	0
4277439	2-Hydroxyisobutyrate			C4H7O3-	CC(C)(C(=O)[O-])O	BWLBGMIXKSTLSX-UHFFFAOYSA-M	No	0.4	103.04	-1
94180	2-Hydroxyoctanoic acid		HMDB0000711	C8H16O3	CCCCCCC(C(=O)O)O	JKRDADVRIYVCCY-UHFFFAOYSA-N	No	2	160.11	0
22485761	2-hydroxypalmitate			C16H31O3-	CCCCCCCCCCCCCCC(C(=O)[O-])O	JGHSBPIZNUXPLA-UHFFFAOYSA-M	No	7	271.227	-1
69417	2-Hydroxyoctadecanoic acid		HMDB0062549	C18H36O3	CCCCCCCCCCCCCCCCC(C(=O)O)O	KIHBGTRZFAVZRV-UHFFFAOYSA-N	No	7.5	300.266	0
131770412	2-Linoleoylglycerophosphocholine		HMDB0061700	C27H53NO7P+	CCCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C	XFUBHUALKATHPX-XVTLYKPTSA-O	No	5.6	534.356	1
6426901	2-Methylbutyroylcarnitine		HMDB0000378	C12H23NO4	CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C	IHCPDBBYTYJYIL-UHFFFAOYSA-N	No	1.8	245.163	0
9546675	2-Oleoylglycerophosphocholine		HMDB0061701	C26H53NO7P+	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C	SULIDBRAXVDKBU-SEYXRHQNSA-O	No	5.8	522.356	1
9546667	2-Palmitoylglycerophosphocholine		HMDB0061702	C24H51NO7P+	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C	NEGQHKSYEYVFTD-UHFFFAOYSA-O	No	5.6	496.34	1
12025	2-Pyrrolidinone		HMDB0002039	C4H7NO	C1CC(=O)NC1	HNJBEVLQSNELDL-UHFFFAOYSA-N	No	-0.8	85.053	0
9548580	3-(4-Hydroxyphenyl)lactate			C9H9O4-	C1=CC(=CC=C1CC(C(=O)[O-])O)O	JVGVDSSUAVXRDY-UHFFFAOYSA-M	No	1.4	181.05	-1
6991982	3-Dehydrocarnitine		HMDB0012154	C7H13NO3	C[N+](C)(C)CC(=O)CC(=O)[O-]	YNOWULSFLVIUDH-UHFFFAOYSA-N	No	0.4	159.09	0
87	3-Hydroxyisobutyric acid	C01188	"HMDB0062640;HMDB0126088"	C4H8O3	CC(CO)C(=O)O	DBXBTMSZEOQQDU-UHFFFAOYSA-N	No	-0.4	104.047	0
10258	Indoxyl sulfate		HMDB0000682	C8H7NO4S	C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O	BXFFHSIDQOFMLE-UHFFFAOYSA-N	No	1.3	213.01	0
1670	7636-26-2		HMDB0001434	C10H13NO4	COC1=C(C=CC(=C1)CC(C(=O)O)N)O	PFDUUKDQEHURQC-UHFFFAOYSA-N	No	-2.4	211.084	0
5204641	3-methyl-2-oxobutanoate			C5H7O3-	CC(C)C(=O)C(=O)[O-]	QHKABHOOEWYVLI-UHFFFAOYSA-M	No	1.4	115.04	-1
47	3-Methyl-2-oxovaleric acid	C03465	HMDB0000491	C6H10O3	CCC(C)C(=O)C(=O)O	JVQYSWDUAOAHFM-UHFFFAOYSA-N	No	1.1	130.063	0
18189	4-Acetamidobutyric acid	C02946	HMDB0003681	C6H11NO3	CC(=O)NCCCC(=O)O	UZTFMUBKZQVKLK-UHFFFAOYSA-N	No	-0.6	145.074	0
83939	Paracetamol sulfate		HMDB0059911	C8H9NO5S	CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O	IGTYILLPRJOVFY-UHFFFAOYSA-N	No	0.1	231.02	0
20822574	4-ethylphenylsulfate		HMDB0062551	C8H10O4S	CCC1=CC=C(C=C1)OS(=O)(=O)O	DWZGLEPNCRFCEP-UHFFFAOYSA-N	No	1.8	202.03	0
6426766	4-vinylphenol sulfate		HMDB0062775	C8H8O4S	C=CC1=CC=C(C=C1)OS(=O)(=O)O	IETVQHUKTKKBFF-UHFFFAOYSA-N	No	1.7	200.014	0
88299	AAMU	C16366	HMDB0004400	C7H10N4O3	CC(=O)NC1=C(NC(=O)N(C1=O)C)N	POQOTWQIYYNXAT-UHFFFAOYSA-N	No	-1.9	198.075	0
135398679	7-Methylguanine	C02242	HMDB0000897	C6H7N5O	CN1C=NC2=C1C(=O)NC(=N2)N	FZWGECJQACGGTI-UHFFFAOYSA-N	No	-1.1	165.065	0
1	Acetyl-DL-carnitine			C9H17NO4	CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	RDHQFKQIGNGIED-UHFFFAOYSA-N	No	0.4	203.116	0
186	acetylphosphate	C00227	HMDB0001494	C2H5O5P	CC(=O)OP(=O)(O)O	LIPOUNRJVLNBCD-UHFFFAOYSA-N	No	-1.5	139.987	0
204	allantoin	"C01551;D00121"	HMDB0000462	C4H6N4O3	C1(C(=O)NC(=O)N1)NC(=O)N	POJWUDADGALRAB-UHFFFAOYSA-N	No	-2.2	158.044	0
159663	Androsterone sulfate		HMDB0002759	C19H30O5S	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O	ZMITXKRGXGRMKS-HLUDHZFRSA-N	No	3.3	370.181	0
94154	D-Arabinitol	C01904	HMDB0000568	C5H12O5	C(C(C(C(CO)O)O)O)O	HEBKCHPVOIAQTA-QWWZWVQMSA-N	No	-2.5	152.068	0
93078	13433-09-5		HMDB0000706	C13H16N2O5	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N	YZQCXOFQZKCETR-UWVGGRQHSA-N	No	-3.3	280.106	0
242	benzoate			C7H5O2-	C1=CC=C(C=C1)C(=O)[O-]	WPYMKLBDIGXBTP-UHFFFAOYSA-M	No	2.5	121.029	-1
6950804	3-Hydroxy-3-methylbutyrate			C5H9O3-	CC(C)(CC(=O)[O-])O	AXFYFNCPONWUHW-UHFFFAOYSA-M	No	0.3	117.055	-1
964	3-Hydroxypyruvic acid	C00168	HMDB0001352	C3H4O4	C(C(=O)C(=O)O)O	HHDDCCUIIUWNGJ-UHFFFAOYSA-N	No	-1	104.011	0
247	betaine	"C00719;D07523"	HMDB0000043	C5H11NO2	C[N+](C)(C)CC(=O)[O-]	KWIUHFFTVRNATP-UHFFFAOYSA-N	No	0.5	117.079	0
5280353	biliverdin	C00500	HMDB0001008	C33H34N4O6	CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O	RCNSAJSGRJSBKK-NSQVQWHSSA-N	No	2.5	582.248	0
439201	BRADYKININ	C00306	HMDB0004246	C50H73N15O11	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O	QXZGBUJJYSLZLT-FDISYFBBSA-N	No	-4.8	1059.561	0
91885568	UNII-T34SH2H9HI			C28H27FN6O2	CC1=CC(=C(N1C)C(=O)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)C4=NC=C(C=N4)F)C5=CC=CC=C5	SUFPWYYDCOKDLL-UHFFFAOYSA-N	No	4.2	498.218	0
118888941	CCG215022			C26H22FN7O3	CC1=C(C(NC(=O)N1)C2=CC(=C(C=C2)F)C(=O)NCC3=CC=CC=N3)C(=O)NC4=CC5=C(C=C4)NN=C5	BLMBNKDQXGINRE-UHFFFAOYSA-N	No	1.5	499.177	0
131841458	NA			C19H15O9-	C1=CC=C2C(=C1)C3=C(C=C(C=C3)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)OC2=O	MHBWCULXQBVPQT-KSPMYQCISA-M	No	1.8	387.072	-1
131841549	isourolithin A 3-O-glucuronide			C19H15O10-	C1=CC2=C(C=C1O)C3=C(C=C(C=C3)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)OC2=O	AAJFARBDABAXSP-KSPMYQCISA-M	No	1.4	403.067	-1
131841566	urolithin A 8-O-glucuronide			C19H15O10-	C1=CC2=C(C=C1O)OC(=O)C3=C2C=CC(=C3)OC4C(C(C(C(O4)C(=O)[O-])O)O)O	QMPHAAMUHRNZSL-KSPMYQCISA-M	No	1.4	403.067	-1
131752986	1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one			C19H18O5	COC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O	ISIMGBQRFXXNON-VHOZIDCHSA-N	No	3.3	326.115	0
10107147	Chloramphenicol alcohol			C11H14N2O6	C1=CC(=CC=C1C(C(CO)NC(=O)CO)O)[N+](=O)[O-]	BZEQYQTWTWMDNK-MWLCHTKSSA-N	No	-0.7	270.085	0
3082405	5C-aglycone		HMDB0004810	C16H16O4	CC1=C(C(=O)C2=CC=CC=C2C1=O)CCC(C)C(=O)O	ALLYVKRLOHDVKI-UHFFFAOYSA-N	No	2.5	272.105	0
128319	3',4'-Dihydroxyflurbiprofen			C15H13FO4	CC(C1=CC(=C(C=C1)C2=CC(=C(C=C2)O)O)F)C(=O)O	PXJMZAQJKURKMR-UHFFFAOYSA-N	No	3.4	276.08	0
14347913	(2-Chlorophenyl)diphenylmethane			C19H15Cl	C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl	IWUWHGXBCVDMST-UHFFFAOYSA-N	No	5.9	278.086	0
5288826	morphine	"C01516;D08233"	HMDB0014440	C17H19NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O	BQJCRHHNABKAKU-KBQPJGBKSA-N	No	0.8	285.136	0
5283268	Gummiferol			C16H14O5	CC(=O)OCC=CC1C(O1)C2C(O2)C#CC#CC#CCO	CVFDUGAXSFOYQC-VQHVLOKHSA-N	No	0	286.084	0
616267	60547-97-9			C14H19N5O2	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCNCC3)N)OC	APKHJGDGWQDBGM-UHFFFAOYSA-N	No	1	289.154	0
37464	penbutolol	"C07416;D08074"	HMDB0015447	C18H29NO2	CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O	KQXKVJAGOJTNJS-HNNXBMFYSA-N	No	4.2	291.22	0
5462244	N-acetylmuramic acid	C02713	HMDB0060493	C11H19NO8	CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C	MNLRQHMNZILYPY-MKFCKLDKSA-N	No	-2.1	293.111	0
71328256	2-Butanone, 4-[6-(sulfooxy)-2-naphthalenyl]-			C14H14O5S	CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OS(=O)(=O)O	UQHOOBSWBXSLNP-UHFFFAOYSA-N	No	2.2	294.056	0
4541	Norfluoxetine		HMDB0060551	C16H16F3NO	C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F	WIQRCHMSJFFONW-UHFFFAOYSA-N	No	3.5	295.118	0
39147	nadolol	D00432	HMDB0015334	C17H27NO4	CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O	VWPOSFSPZNDTMJ-UCWKZMIHSA-N	No	0.7	309.194	0
51040	Avobenzone	D03015		C20H22O3	CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC	XNEFYCZVKIDDMS-UHFFFAOYSA-N	No	4.8	310.157	0
76956082	UNII-67524PT14B			C20H25NO2	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN	LYBJBWHVNPHBMH-UZLBHIALSA-N	No	3.2	311.189	0
40561832	UNII-L6WVG03IXG			C20H24O3	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=C(C=C34)O)O	KQJCDKMHNQVWDV-BKRJIHRRSA-N	No	3.3	312.173	0
5335	sulfaphenazole	D01954	HMDB0015667	C15H14N4O2S	C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N	QWCJHSGMANYXCW-UHFFFAOYSA-N	No	1.5	314.084	0
5281672	myricetin	C10107	HMDB0002755	C15H10O8	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	IKMDFBPHZNJCSN-UHFFFAOYSA-N	No	1.2	318.038	0
10313784	Fluvoxamine Acid			C14H17F3N2O3	C1=CC(=CC=C1C(=NOCCN)CCCC(=O)O)C(F)(F)F	KUIZEDQDELAFQK-UNOMPAQXSA-N	No	-0.4	318.119	0
6437841	13-cis-Acitretin		"HMDB0003039;HMDB0014602"	C21H26O3	CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC	IHUNBGSDBOWDMA-UGOGCBOOSA-N	No	6.1	326.188	0
3033637	nizatidine	"C07270;D00440"	HMDB0014723	C12H21N5O2S2	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C	SGXXNSQHWDMGGP-IZZDOVSWSA-N	No	1.6	331.114	0
16850	fluorescein	D01261	HMDB0014831	C20H12O5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	GNBHRKFJIUUOQI-UHFFFAOYSA-N	No	3.4	332.068	0
5282938	Phloionolic acid	C19621	HMDB0034295	C18H36O5	C(CCCCO)CCCC(C(CCCCCCCC(=O)O)O)O	OISFHODBOQNZAG-UHFFFAOYSA-N	No	3.6	332.256	0
3652	hydroxychloroquine	"C07043;D08050"	HMDB0015549	C18H26ClN3O	CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	No	3.6	335.176	0
68245	Delphinidin chloride		HMDB0130399	C15H11ClO7	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]	FFNDMZIBVDSQFI-UHFFFAOYSA-N	Yes	NA	338.019	0
4848	pirenzepine	"C07508;D08389"	HMDB0014808	C19H21N5O2	CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	RMHMFHUVIITRHF-UHFFFAOYSA-N	No	0.1	351.17	0
411	cotinineglucuronide			C16H21N2O7+	CN1C(CCC1=O)C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)O)O)O)O	XWZCZWKUGIQPJD-UHFFFAOYSA-O	No	-1.6	353.135	1
62954	Levonorgestrel acetate			C23H30O3	CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=O)CCC34	YDQDJLTYVZAOQX-GOMYTPFNSA-N	No	3.9	354.219	0
18991	N-Deacetylcolchicine	C16712		C20H23NO5	COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)N	HFPMXDMZJUJZBX-AWEZNQCLSA-N	No	0.9	357.158	0
1963	alpha-Hydroxytriazolam		HMDB0061053	C17H12Cl2N4O	C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)CO	BHUYWUDMVCLHND-UHFFFAOYSA-N	No	1.2	358.039	0
443463	Gibberellin A8-catabolite	C11870		C19H22O7	CC1(C2C(C34CC(=C)C(C3)(CCC4C2=CC(=O)C1O)O)C(=O)O)C(=O)O	NAOFYNMJUGRAFS-UWSJOQIXSA-N	No	-0.4	362.137	0
13962391	2299-46-9			C21H30O5	CC12CC(C3C(C1CCC2(C(CO)O)O)CCC4=CC(=O)C=CC34C)O	LCOVYWIXMAJCDS-FJWDNACWSA-N	No	1	362.209	0
119207	Testosterone sulfate		HMDB0002833	C19H28O5S	CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=CC(=O)CCC34C	WAQBISPOEAOCOG-DYKIIFRCSA-N	No	2.9	368.166	0
9907417	SCHEMBL2079281			C19H30O5S	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O	ZMITXKRGXGRMKS-BNSUEQOYSA-N	No	3.3	370.181	0
5388962	enalapril	"C06977;D07892"	HMDB0014722	C20H28N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O	GBXSMTUPTTWBMN-XIRDDKMYSA-N	No	-0.1	376.2	0
441485	2-Methoxyestrone 3-sulfate	C08358		C19H24O6S	CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O	SCVLBAOQZXPGMZ-XXZHDZSNSA-N	No	2.5	380.129	0
5281249	Norbixin	C08608		C24H28O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)O)C=CC=C(C)C=CC(=O)O	ZVKOASAVGLETCT-UOGKPENDSA-N	No	7.2	380.199	0
192236	N-Acetyl-9-O-lactoylneuraminic acid		HMDB0000768	C14H23NO11	CC(C(=O)OCC(C(C1C(C(CC(O1)(C(=O)O)O)O)NC(=O)C)O)O)O	XXNWSGSWDRDYLR-NVZZXFSUSA-N	No	-3.1	381.127	0
8225	estradiol dipropionate	"C13077;D01617"		C24H32O4	CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CC)C	JQIYNMYZKRGDFK-RUFWAXPRSA-N	No	4.3	384.23	0
5735	zopiclone	D01372	HMDB0015329	C17H17ClN6O3	CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl	GBBSUAFBMRNDJC-UHFFFAOYSA-N	No	0.5	388.105	0
5463984	Benazeprilat	"D03077;C21541"	HMDB0060582	C22H24N2O5	C1CC2=CC=CC=C2N(C(=O)C1NC(CCC3=CC=CC=C3)C(=O)O)CC(=O)O	MADRIHWFJGRSBP-ROUUACIJSA-N	No	0.6	396.169	0
5283226	10,11-epoxy-chlorovulone I			C21H29ClO5	CCCCCC=CCC1(C2C(O2)(C(=O)C1=CC=CCCCC(=O)OC)Cl)O	VQTGQBDTRZNQSB-ZKVKOFCJSA-N	No	4	396.17	0
53477717	Monoiodothyronine		HMDB0000793	C15H14INO4	C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CC(C(=O)O)N)I	SXQVOFSDWXYIRP-CYBMUJFWSA-N	No	0.4	398.997	0
101599770	O-Desmethyloxotolrestat sulfate			C15H11F3NO7S-	CN(CC(=O)[O-])C(=O)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OS(=O)(=O)O	JAOBLARRWCRBOR-UHFFFAOYSA-M	No	2.8	406.021	-1
16061353	tomatidinol			C27H43NO2	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1	KWVISVAMQJWJSZ-ZUKVSWLHSA-N	No	5.4	413.329	0
5833	spironolactone	"C07310;D00443"	HMDB0014565	C24H32O4S	CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C	LXMSZDCAJNLERA-ZHYRCANASA-N	No	2.9	416.202	0
44256593	hexadecanedioic acid mono-L-carnitine ester			C23H43NO6	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O	UNHCPLSWMNPZTD-HXUWFJFHSA-N	No	5.9	429.309	0
169371	aminopterin			C19H20N8O5	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N	TVZGACDUOSZQKY-LBPRGKRZSA-N	No	-2	440.156	0
451489	Sulfolithocholic acid			C24H40O6S	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C	AXDXVEYHEODSPN-HVATVPOCSA-N	No	5.9	456.255	0
13960169	24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3			C29H46F2O2	CCC(CC)(C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)(F)F)O	NATOOCTZNLKFIB-GAVYVFBZSA-N	No	7.4	464.347	0
126805	Mitoxantrone dicarboxylic acid			C22H24N4O8	C1=CC(=C2C(=C1NCCNCC(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCC(=O)O	DDEBCPLFRUBTMM-UHFFFAOYSA-N	No	-3	472.159	0
443077	2-Methoxyestrone 3-glucuronide	C11132		C25H32O9	CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)C(=O)O)O)O)O	NZTHZDNDYACBSX-FJNWEKAQSA-N	No	2	476.205	0
24779635	VD 2716			C30H42O3S	CC(CSC1=CC=CC(=C1)C(C)(C)O)C2=CCC3C2(CCCC3=CC=C4CC(CC(C4)O)O)C	GLUHCPQTSGFVHZ-PQALSDTISA-N	No	5	482.285	0
440883	D-Glucosaminide		HMDB0004270	C18H35N3O13	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)O)CO)CO)N)O)O)O	RQFQJYYMBWVMQG-KAPKVSAKSA-N	No	-7.6	501.217	0
3348	fexofenadine	"C06999;D07958"	HMDB0005030	C32H39NO4	CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O	RWTNPBWLLIMQHL-UHFFFAOYSA-N	No	3	501.288	0
67973	Deuteroporphyrin		HMDB0000579	C30H30N4O4	CC1=CC2=CC3=C(C=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C	VAJVGAQAYOAJQI-UHFFFAOYSA-N	No	3.1	510.227	0
185111	91411-76-6			C27H35NO9	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	DPSCUTCAFODJSS-UIITUPLWSA-N	No	-0.3	517.231	0
21700	BECLOMETHASONE DIPROPIONATE	"C07813;D00689"	HMDB0014538	C28H37ClO7	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC	KUVIULQEHSCUHY-XYWKZLDCSA-N	No	3	520.223	0
93001	Digoxigenin monodigitoxoside			C29H44O8	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)O	JFSXBMIFXZFKHD-ZDDLGXCGSA-N	No	1.1	520.304	0
443349	7-Dehydrologanin tetraacetate	C11668		C25H32O14	CC1C2C(CC1=O)C(=COC2OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC	WXNZYXJASJZABT-SIDXAJJHSA-N	No	0.1	556.179	0
121893	protoporphyrinogen	C01079	HMDB0001097	C34H40N4O4	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)CCC(=O)O)C)C=C)C)C=C)C	UHSGPDMIQQYNAX-UHFFFAOYSA-N	No	5.7	568.305	0
4441	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-UHFFFAOYSA-N	No	-0.5	580.179	0
439501	ouabain	"C01443;D00112"	HMDB0015224	C29H44O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	LPMXVESGRSUGHW-HBYQJFLCSA-N	No	-1.7	584.283	0
195741	133310-09-5			C28H34F3N3O7S	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCOC5C(C(C(C(O5)C(=O)O)O)O)O	FPAXYGQWHAIDFV-GAYSTUHSSA-N	No	0.7	613.207	0
46173783	Glucuronosyletoposide	C11245		C35H39O19-	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OC8C(C(C(C(O8)C(=O)[O-])O)O)O)OC)O)O	URCVASXWNJQAEH-HDWVWLDDSA-M	No	-0.3	763.209	-1
9940924	Avermectin A1b	C11968		C48H72O14	CC1C=CC=C2COC3C2(C(C=C(C3OC)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O	MNRHCELBXZARFX-OVBDMLLUSA-N	No	4	872.492	0
11953974	Avermectin B2b	C11959		C47H72O15	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)CC(C(C(O7)C(C)C)C)O)O	ZPAKHHSWIYDSBJ-YAGODIQJSA-N	No	2.8	876.487	0
11966124	myristoyl-CoA	C02593		C35H62N7O17P3S	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	DUAFKXOFBZQTQE-QSGBVPJFSA-N	No	0.6	977.314	0
20057285	Ganglioside GM3 (d18:1/16:0)		HMDB0004844	C57H104N2O21	CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	NURCPIMQAUMKKZ-FZOQRHEPSA-N	No	6.7	1152.713	0
756	glycolaldehyde	C00266	HMDB0003344	C2H4O2	C(C=O)O	WGCNASOHLSPBMP-UHFFFAOYSA-N	No	-0.9	60.021	0
439231	(S)-lactaldehyde	C00424	HMDB0003052	C3H6O2	CC(C=O)O	BSABBBMNWQWLLU-VKHMYHEASA-N	No	-0.5	74.037	0
439314	(R)-acetoin	C00810		C4H8O2	CC(C(=O)C)O	ROWKJAVDOGWPAT-GSVOUGTGSA-N	No	-0.3	88.052	0
441072	458-88-8	C06523		C8H17N	CCCC1CCCCN1	NDNUANOUGZGEPO-QMMMGPOBSA-N	No	2	127.136	0
441245	Limonene oxide	C07271		C10H16O	CC(=C)C1CCC2(C(C1)O2)C	CCEFMUBVSUDRLG-XNWIYYODSA-N	No	2.5	152.12	0
164795	N6-Methyl-L-lysine	C02728	HMDB0002038	C7H16N2O2	CNCCCCC(C(=O)O)N	PQNASZJZHFPQLE-LURJTMIESA-N	No	-2.5	160.121	0
439383	l-6-Hydroxynicotine	C01056		C10H14N2O	CN1CCCC1C2=CNC(=O)C=C2	ATRCOGLZUCICIV-VIFPVBQESA-N	No	0.1	178.111	0
442428	naringin	C09789	HMDB0002927	C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-ZPHOTFPESA-N	No	-0.5	580.179	0
9547453	(7E)-(1S,3R,6R)-6,19-epithio-9,10-seco-5(10),7-cholestadiene-1,3,25-triol S,S-dioxide			C27H44O5S	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC3C4=C(CS3(=O)=O)C(CC(C4)O)O)C	BFYSIYCQJUMTBY-RGMWDDHCSA-N	No	3.1	480.291	0
5282753	5E-octadecenoic acid			C18H34O2	CCCCCCCCCCCCC=CCCCC(=O)O	AQWHMKSIVLSRNY-BUHFOSPRSA-N	No	7.3	282.256	0
9547652	(7E)-(1R,2S,3R)-2-(benzyloxy)-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol			C33H50O4	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3)O)OCC4=CC=CC=C4)O)C	XUYDUJWCGKCKQA-ASRZAWDTSA-N	No	6.2	510.371	0
9547596	(5Z,7E)-(1S,3R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol 3-hemiglutarate			C31H48O7	CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)OC(=O)CCCC(=O)O)C)OCCC(C)(C)O	OREIUHIOTGIWFL-JFLHORETSA-N	No	3.8	532.34	0
9547260	(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraene-3,25-diol 25-D-glucuronide		HMDB0010360	C34H52O8	CC(C=CC(C)C(C)(C)OC1C(C(C(C(O1)C(=O)O)O)O)O)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)O)C	MWEHQOJAQKGFMP-IZMSGZPRSA-N	No	4.7	588.366	0
9546806	1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine			C17H34NO8P	CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC	PELYUHWUVHDSSU-OAHLLOKOSA-N	No	-0.6	411.202	0
9547139	PI(12:0/13:0)			C34H65O13P	CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	JJJSCQBZLBNEIB-ZGNHYRAZSA-N	No	6.4	712.416	0
9547377	(25R)-26,26,26-trifluoro-1alpha,25-dihydroxyvitamin D3 / (25R)-26,26,26-trifluoro-1alpha,25-dihydroxycholecalciferol			C27H41F3O3	CC(CCCC(C)(C(F)(F)F)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	IMYJTUGOEIVGGR-BLHJQSBVSA-N	No	5.8	470.301	0
52931516	(5Z,7E)-(1S,3R)-1,3,25-trihydroxy-9,10-seco-5,7,10(19)-cholestatrien-18-al			C27H42O4	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C=O	FGSHQAWIIFPTLS-ALXHSOSYSA-N	No	3.5	430.308	0
9547554	(5Z,7E)-(1S,3R)-11-(3-hydroxy-1-propynyl)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol			C30H44O4	CC(CCCC(C)(C)O)C1CCC2C1(CC(=CC2=CC=C3CC(CC(C3=C)O)O)C#CCO)C	NJUJRWBCZZOGPP-WNBCMPCPSA-N	No	3.8	468.324	0
9547189	1',3'-Bis-[1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phospho]-sn-glycerol		HMDB0056580	C77H146O17P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)O)OC(=O)CCCCCCCCCC=CCCCCCC	JUCXSYKLUQLDIW-KGVAMPRLSA-N	No	26.4	1405.004	0
5283516	PG(17:0/14:1(9Z))			C37H71O10P	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCC	CCMFBKQDCGRHJC-PFAJHSHOSA-N	No	10.7	706.478	0
9547615	(5Z,7E)-(1S,3R)-11-(3-acetoxy-1-propynyl)-9,10-seco-5,7,9(11),10(19)-cholestatetraene-1,3,25-triol			C32H46O5	CC(CCCC(C)(C)O)C1CCC2C1(CC(=CC2=CC=C3CC(CC(C3=C)O)O)C#CCOC(=O)C)C	XRMZLIWRUWAKBZ-SGYPUKBOSA-N	No	4.4	510.335	0
9547085	1,2-didecanoyl-sn-glycero-3-phosphoserine			C26H50NO10P	CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCC	LRIPXDCMGANCAE-PKTZIBPZSA-N	No	3.4	567.317	0
5312392	2E,4E,8Z,10E-dodecatetraenoic acid			C12H16O2	CC=CC=CCCC=CC=CC(=O)O	RUQFLFFSSDCHKE-CRIHJKBTSA-N	No	3.2	192.115	0
6450029	9(S)-HpOTrE	C16321		C18H30O4	CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO	RWKJTIHNYSIIHW-MEBVTJQTSA-N	No	4.7	310.214	0
1928	9(S)-HPODE			C18H32O4	CCCCCC=CC=CC(CCCCCCCC(=O)O)OO	JGUNZIWGNMQSBM-UHFFFAOYSA-N	No	5.4	312.23	0
5283163	8R-HETE	C14824		C20H32O3	CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O	NLUNAYAEIJYXRB-GTYUHVKWSA-N	No	5.2	320.235	0
5280388	prostaglandin B1	C00959	HMDB0002982	C20H32O4	CCCCCC(C=CC1=C(C(=O)CC1)CCCCCCC(=O)O)O	YBHMPNRDOVPQIN-VSOYFRJCSA-N	No	4	336.23	0
58713918	17-phenyl trinor Prostaglandin A2			C23H28O4	C1=CC=C(C=C1)CCC(C=CC2C=CC(=O)C2CC=CCCCC(=O)O)O	PBMAXTSZSCARIG-YPINUJMCSA-N	No	3.6	368.199	0
412	3-(pyrrolidin-2-yl)pyridine	C06524	HMDB0001126	C9H12N2	C1CC(NC1)C2=CN=CC=C2	MYKUKUCHPMASKF-UHFFFAOYSA-N	No	0.2	148.1	0
444097	heme	C00032		C34H32FeN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe+2]	KABFMIBPWCXCRK-UHFFFAOYSA-L	Yes	NA	616.177	0
99211	Cellobionolactone	C01093		C12H20O11	C(C1C(C(C(C(O1)OC2C(OC(=O)C(C2O)O)CO)O)O)O)O	FSICMNGKCHFHGP-ZNLUKOTNSA-N	No	-4.2	340.101	0
46173708	C00853	C00853		C62H89CoN13O14P-	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]	FEZWOUWWJOYMLT-FSANSEACSA-M	Yes	NA	1329.572	-1
12082259	Arhalofenate	D09579		C19H17ClF3NO4	CC(=O)NCCOC(=O)C(C1=CC=C(C=C1)Cl)OC2=CC=CC(=C2)C(F)(F)F	BJBCSGQLZQGGIQ-QGZVFWFLSA-N	No	4.3	415.08	0
25134754	NKP-1339			C14H12Cl4N4NaRu	C1=CC=C2C(=C1)C=NN2.C1=CC=C2C(=C1)C=NN2.[Na+].Cl[Ru-](Cl)(Cl)Cl	WVVOCRYXBTVDRN-UHFFFAOYSA-J	Yes	NA	502.873	0
129649553	monophospho-n-acetylneuraminic acid			C11H20NO12P	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)O)O	KRHRWPPVNXJWRG-LUWBGTNYSA-N	No	-4.6	389.072	0
55190	GEPIRONE HYDROCHLORIDE	D04314		C19H30ClN5O2	CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C.Cl	DGOCVISYYYQFEP-UHFFFAOYSA-N	Yes	NA	395.209	0
11647372	ZSTK474			C19H21F2N7O2	C1COCCN1C2=NC(=NC(=N2)N3C4=CC=CC=C4N=C3C(F)F)N5CCOCC5	HGVNLRPZOWWDKD-UHFFFAOYSA-N	No	2.3	417.172	0
4651	Farmocaine			C17H28N2O2	CCCCNC1=CC=C(C=C1)C(=O)OCCN(CC)CC	JQMCLLAJJLVYOC-UHFFFAOYSA-N	No	4.5	292.215	0
9865808	170569-86-5			C16H11ClF3N3O2S	C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)Cl	NSQNZEUFHPTJME-UHFFFAOYSA-N	No	3.7	401.021	0
44575944	Anemarsaponin B			C45H74O18	CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O	ROHLIYKWVMBBFX-XNZAAYBPSA-N	No	0.9	902.488	0
102209284	EM703			C36H63NO12	CCC(C(C)(C1C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)NC)O)C)C)C)O)O	XOBMIYSKMVYGLU-DWHVFYFZSA-N	No	1.9	701.435	0
166558	Avasimibe	D03012		C29H43NO4S	CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C	PTQXTEKSNBVPQJ-UHFFFAOYSA-N	No	8.2	501.291	0
5287477	Fumaraldehyde			C4H4O2	C(=CC=O)C=O	JGEMYUOFGVHXKV-OWOJBTEDSA-N	No	-0.6	84.021	0
5282338	Acotiamide	C14127		C21H30N4O5S	CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C	TWHZNAUBXFZMCA-UHFFFAOYSA-N	No	3.5	450.194	0
442534	Paeoniflorin	C09959		C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-WRJNSLSBSA-N	No	-1	480.163	0
53627496	sodium styrenesulfonate			C8H7NaO3S	C1=CC=C(C=C1)C=CS(=O)(=O)[O-].[Na+]	MNCGMVDMOKPCSQ-UHFFFAOYSA-M	Yes	NA	206.001	0
72942015	TU-100			C20H13NO3	CN1C2C3=CC=CC=C3C(=O)C1C4=C2C(=O)C5=CC=CC=C5C4=O	KAYRGFYBCCETPE-UHFFFAOYSA-N	No	2.4	315.09	0
102212	2'-O-Methyluridine			C10H14N2O6	COC1C(C(OC1N2C=CC(=O)NC2=O)CO)O	SXUXMRMBWZCMEN-ZOQUXTDFSA-N	No	-1.4	258.085	0
439986	15106-62-4	C03347		C9H9Cl2NO3	C1=C(C=C(C(=C1Cl)O)Cl)CC(C(=O)O)N	MPHURJQUHZHALJ-ZETCQYMHSA-N	No	-0.5	248.996	0
23727689	Almorexant	D09964		C29H31F3N2O3	CNC(=O)C(C1=CC=CC=C1)N2CCC3=CC(=C(C=C3C2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC	DKMACHNQISHMDN-RPLLCQBOSA-N	No	6	512.229	0
16133798	Astressin			C161H269N49O42	CCCCC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)C)CC2=CNC=N2)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(CC4=CC=CC=C4)N	HPYIIXJJVYSMCV-MGDXKYBTSA-N	No	-8	3562.045	0
183797	Melagatran	"D07143;C21551"		C22H31N5O4	C1CCC(CC1)C(C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O	DKWNMCUOEDMMIN-PKOBYXMFSA-N	No	-1	429.238	0
72285	Chebulagic acid			C41H30O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	HGJXAVROWQLCTP-VMXBZOPGSA-N	No	0.4	954.097	0
71308174	Chebulic acid			C14H12O11	C1=C2C(=C(C(=C1O)O)O)C(C(OC2=O)C(=O)O)C(CC(=O)O)C(=O)O	COZMWVAACFYLBI-XJEVXTIOSA-N	No	-0.8	356.038	0
11640390	Linsitinib	D09925		C26H23N5O	CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O	PKCDDUHJAFVJJB-UHFFFAOYSA-N	No	4.2	421.19	0
123606	Almotriptan	D02824	HMDB0015054	C17H25N3O2S	CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3	WKEMJKQOLOHJLZ-UHFFFAOYSA-N	No	1.6	335.167	0
24579	SODIUM TRIMETAPHOSPHATE	D02423		Na3O9P3	[O-]P1(=O)OP(=O)(OP(=O)(O1)[O-])[O-].[Na+].[Na+].[Na+]	UGTZMIPZNRIWHX-UHFFFAOYSA-K	Yes	NA	305.845	0
9824562	Andarine			C19H18F3N3O6	CC(=O)NC1=CC=C(C=C1)OCC(C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O	YVXVTLGIDOACBJ-SFHVURJKSA-N	No	2.2	441.115	0
62434	ALLYL METHYL DISULFIDE	C08383	HMDB0041389	C4H8S2	CSSCC=C	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	No	1.6	120.007	0
2734243	304680-36-2			C12H23F6N2P	CCCCCCCCN1C=C[N+](=C1)C.F[P-](F)(F)(F)(F)F	GRCIJNHHTXBJAK-UHFFFAOYSA-N	Yes	NA	340.15	0
160506	2-Diphenylmethylpiperidine			C18H21N	C1CCNC(C1)C(C2=CC=CC=C2)C3=CC=CC=C3	RWTNXJXZVGHMGI-UHFFFAOYSA-N	No	4.1	251.167	0
11243002	1-(Naphthalen-2-yl)-2-(pyrrolidin-1-yl)pentan-1-one			C19H23NO	CCCC(C(=O)C1=CC2=CC=CC=C2C=C1)N3CCCC3	DTNUPBSOODGRKW-UHFFFAOYSA-N	No	4.7	281.178	0
102139655	BTX-A			C30H33NO6	CC(C1=CCC23C1(CC(C4=C2C=CO4)OCOC)CN(CCO3)C)OC(=O)C5=CC=CC6=CC=CC=C65	AVIHKEIPFAESNB-MDCKFEOESA-N	No	3.6	503.231	0
42642712	146367-87-5			C17H25NO8	CC(CC1=CC(=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC)NC	HCHNINKPRWVEFF-AHLSELSJSA-N	No	-2	371.158	0
129704444	arginine lactate			C9H18N4O5	CC(C(=O)OOC(=O)C(CCCN=C(N)N)N)O	AMDVGXBJISSRPK-UHFFFAOYSA-N	No	-1.8	262.128	0
59364992	Gamithromycin			C40H76N2O12	CCCN1CC(C(C(C(OC(=O)C(C(C(C(C(CC1C)(C)O)OC2C(C(CC(O2)C)N(C)C)O)C)OC3CC(C(C(O3)C)O)(C)OC)C)CC)(C)O)O)C	VWAMTBXLZPEDQO-UZSBJOJWSA-N	No	4.9	776.54	0
26633	Zinc diethyldithiocarbamate			C10H20N2S4Zn	CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2]	RKQOSDAEEGPRER-UHFFFAOYSA-L	Yes	NA	359.98	0
73169092	Sarolaner	D10668		C23H18Cl2F4N2O5S	CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F	FLEFKKUZMDEUIP-QFIPXVFZSA-N	No	3.4	580.025	0
489941	Moronic acid			C30H46O3	CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)C	UMYJVVZWBKIXQQ-QALSDZMNSA-N	No	7.4	454.345	0
9913401	alpha-TEA			C31H52O4	CC1=C2C(=C(C(=C1C)OCC(=O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	LCFWOFKPFDWYLR-CEFNRUSXSA-N	No	10.6	488.387	0
134827642	Tyr-(D)Ser-Lys-(D)Ser-Ser			C24H38N6O10	C1=CC(=CC=C1CC(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)N)O	TXRBHXYHLQMSNE-QTMHVTGLSA-N	No	-6.2	570.265	0
4878	172889-27-9			C15H16ClN5	CC(C)(C)N1C2=C(C(=N1)C3=CC=C(C=C3)Cl)C(=NC=N2)N	PBBRWFOVCUAONR-UHFFFAOYSA-N	No	3	301.109	0
44449087	Monepantel			C20H13F6N3O2S	CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)SC(F)(F)F	WTERNLDOAPYGJD-SFHVURJKSA-N	No	5.2	473.063	0
3081374	Leukoefdin		HMDB0136090	C15H14O8	C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O	ZEACOKJOQLAYTD-UHFFFAOYSA-N	No	0	322.069	0
129642442	valine lactate			C8H15NO5	CC(C)C(C(=O)OOC(=O)C(C)O)N	ZAFXSRHPFKMMLW-UHFFFAOYSA-N	No	0.4	205.095	0
156413	Canertinib dihydrochloride	D03350		C24H27Cl3FN5O3	C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.Cl.Cl	JZZFDCXSFTVOJY-UHFFFAOYSA-N	Yes	NA	557.116	0
11609955	Resminostat			C16H19N3O4S	CN(C)CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C=CC(=O)NO	FECGNJPYVFEKOD-VMPITWQZSA-N	No	0.9	349.11	0
14486	trans-Hex-2-enoic acid			C6H10O2	CCCC=CC(=O)O	NIONDZDPPYHYKY-UHFFFAOYSA-N	No	1.6	114.068	0
11755113	Amrubicinol			C25H27NO9	CC(C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=CC=CC=C4C3=O)O)OC5CC(C(CO5)O)O)N)O	HSDGDISMODBEAN-UPOFGPJLSA-N	No	0.9	485.169	0
638112	Sodium methanesulfonate			CH3NaO3S	CS(=O)(=O)[O-].[Na+]	KKVTYAVXTDIPAP-UHFFFAOYSA-M	Yes	NA	117.97	0
75304411	4-Hydroxybupropion			C13H18ClNO2	CC(C(=O)C1=CC(=C(C=C1)O)Cl)NC(C)(C)C	LSZBTGUSYVNVLH-UHFFFAOYSA-N	No	2.9	255.103	0
6436596	EINECS 246-872-8			C24H42O5	CCCCCCCCC=CCCCCCCCC(=O)OC1COC2C1OCC2O	JDRAOGVAQOVDEB-KTKRTIGZSA-N	No	6.4	410.303	0
24847804	Duolin			C46H74BrN3O13S	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.OS(=O)(=O)O.[Br-]	KVNRKLOLUZSPOE-UHFFFAOYSA-M	Yes	NA	987.413	0
43895	GC 45			C16H36I2N4O2	C[N+](C)(C)CCNC(=O)CCCCC(=O)NCC[N+](C)(C)C.[I-].[I-]	UFQJLRLGHLHIIX-UHFFFAOYSA-N	Yes	NA	570.093	0
52945681	TUBULYSIN			C44H67N5O9S	CCC(C)C(C(=O)N(COC(=O)CC(C)C)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)C)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3CCCCN3C	DLKUYSQUHXBYPB-NSSHGSRYSA-N	No	5.4	841.466	0
8842	Citronellol			C10H20O	CC(CCC=C(C)C)CCO	QMVPMAAFGQKVCJ-UHFFFAOYSA-N	No	3.2	156.151	0
129651603	cedral			C16H26O	CC1CCC23CC1C(C2C(CC3C)C=O)(C)C	HJGRYIMFWUKSCZ-RHAUCHBJSA-N	No	4.4	234.198	0
71655821	Octaphlorethol A			C48H34O24	C1=C(C=C(C=C1O)OC2=C(C=C(C=C2O)OC3=C(C=C(C=C3O)OC4=C(C=C(C=C4O)OC5=CC(=C(C(=C5)O)OC6=CC(=C(C(=C6)O)OC7=CC(=C(C(=C7)O)OC8=C(C=C(C=C8O)O)O)O)O)O)O)O)O)O	NUCFZJLNYKZSRF-UHFFFAOYSA-N	No	6.6	994.144	0
215819	36376-47-3			C6H13Cl2N3	CC1=C(N=CN1)CCN.Cl.Cl	BVJIXYJOFWYOBL-UHFFFAOYSA-N	Yes	NA	197.049	0
6918848	AR-42			C18H20N2O3	CC(C)C(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C(=O)NO	LAMIXXKAWNLXOC-INIZCTEOSA-N	No	2.8	312.147	0
11885	1-Aminoanthracene			C14H11N	C1=CC=C2C=C3C(=CC2=C1)C=CC=C3N	YUENFNPLGJCNRB-UHFFFAOYSA-N	No	3.7	193.089	0
5281107	Doxercalciferol	"C08211;D01009"		C28H44O2	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	HKXBNHCUPKIYDM-CGMHZMFXSA-N	No	6.3	412.334	0
2773624	4-Hydroxyisoleucine			C6H13NO3	CC(C(C)O)C(C(=O)O)N	OSCCDBFHNMXNME-DSDZBIDZSA-N	No	-2.8	147.09	0
16654917	ferrioxamine B		HMDB0240270	C25H48FeN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe]	RLQJSUCFBHXPHA-UHFFFAOYSA-N	Yes	NA	616.288	0
101593096	Talisomycin A			C68H110N22O27S2	CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCC(CC(=O)NCCCNCCCCN)N)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N	VUPBDWQPEOWRQP-RIJHKAIISA-N	No	-13.3	1730.735	0
11462174	851723-84-7			C21H17FN2O2	CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)CC3=NC4=CC=CC=C4C=C3	FATGTHLOZSXOBC-UHFFFAOYSA-N	No	4.4	348.127	0
9867642	Laropiprant	D08940		C21H19ClFNO4S	CS(=O)(=O)C1=C2C(=CC(=C1)F)C3=C(N2CC4=CC=C(C=C4)Cl)C(CC3)CC(=O)O	NXFFJDQHYLNEJK-CYBMUJFWSA-N	No	3.5	435.071	0
265703	3,4-Flavandione			C15H10O3	C1=CC=C(C=C1)C2C(=O)C(=O)C3=CC=CC=C3O2	YTAQZPGBTPDBPW-UHFFFAOYSA-N	No	2.7	238.063	0
16049404	Motolimod	D10716		C28H34N4O2	CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCCC4)N=C(C1)N	QSPOQCXMGPDIHI-UHFFFAOYSA-N	No	3.8	458.268	0
71661251	Elbasvir			C49H55N9O7	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC	BVAZQCUMNICBAQ-PZHYSIFUSA-N	No	6.7	881.422	0
443652	Malvidin-3-glucoside	C12140	HMDB0030777	C23H25O12+	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O	PXUQTDZNOHRWLI-OXUVVOBNSA-O	No	NA	493.135	1
10221318	Axomadol	D03219		C16H25NO3	CN(C)CC1CCC(CC1(C2=CC(=CC=C2)OC)O)O	LQJLLAOISDVBJM-FMKPAKJESA-N	No	1.5	279.183	0
25067547	Oprozomib	D10318		C25H32N4O7S	CC1=NC=C(S1)C(=O)NC(COC)C(=O)NC(COC)C(=O)NC(CC2=CC=CC=C2)C(=O)C3(CO3)C	SWZXEVABPLUDIO-WSZYKNRRSA-N	No	1.1	532.199	0
23386	11H-Indeno[1,2-b]quinoxalin-11-one			C15H8N2O	C1=CC=C2C(=C1)C3=NC4=CC=CC=C4N=C3C2=O	GUGBQOJXKJAMTE-UHFFFAOYSA-N	No	2.7	232.064	0
619002	IQ-1S			C15H9N3O	C1=CC=C2C(=C1)C(=C3C2=NC4=CC=CC=C4N3)N=O	YSYIWCNPSZNNKW-UHFFFAOYSA-N	No	2.7	247.075	0
72435	Picropodophyllin			C22H22O8	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O	YJGVMLPVUAXIQN-HAEOHBJNSA-N	No	2	414.131	0
22628260	N,N-dimethylformamide N,N-dimethylacetamide			C7H16N2O2	CC(=O)N(C)C.CN(C)C=O	REPVNSJSTLRQEQ-UHFFFAOYSA-N	Yes	NA	160.121	0
16131048	Drosocin			C98H160N34O24	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(CC3=CN=CN3)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C7CCCN7C(=O)C(CCCNC(=N)N)NC(=O)C8CCCN8C(=O)C(CCCCN)NC(=O)CN	NRRWQFGMQBIGRJ-AXGRSTHOSA-N	No	-9.1	2198.238	0
85255	Hepps			C9H20N2O4S	C1CN(CCN1CCCS(=O)(=O)O)CCO	OWXMKDGYPWMGEB-UHFFFAOYSA-N	No	-3.6	252.114	0
118958122	A-485			C25H24F4N4O5	CC(C(F)(F)F)N(CC1=CC=C(C=C1)F)C(=O)CN2C(=O)C3(CCC4=C3C=CC(=C4)NC(=O)NC)OC2=O	VRVJKILQRBSEAG-LFPIHBKWSA-N	No	3.3	536.168	0
71729975	GSK-J4			C24H27N5O2	CCOC(=O)CCNC1=NC(=NC(=C1)N2CCC3=CC=CC=C3CC2)C4=CC=CC=N4	WBKCKEHGXNWYMO-UHFFFAOYSA-N	No	4.3	417.216	0
14284436	Akebia saponin D			C47H76O18	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C	CCRXMHCQWYVXTE-HMRSNRLKSA-N	No	0.8	928.503	0
131752825	Saponin D		HMDB0040468	C48H78O17	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)OC9C(C(C(C(O9)C)O)O)O)C)CO)O)O)O)O)O	FJESIUXDUUJRCG-UHFFFAOYSA-N	No	2.5	926.524	0
6435912	Glycomul TO			C60H108O8	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	PRXRUNOAOLTIEF-XDTJCZEISA-N	No	21.5	956.804	0
91885957	KOdiA-PC			C32H58NO11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)C=CC(=O)O	PEZXEQJZQAVYCZ-NLMPBQEBSA-N	No	5.8	663.375	0
124081876	Baloxavir			C24H19F2N3O4S	C1COCC2N1C(=O)C3=C(C(=O)C=CN3N2C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F)O	FIDLLEYNNRGVFR-CTNGQTDRSA-N	No	3.6	483.106	0
124081896	Baloxavir marboxil	D11021		C27H23F2N3O7S	COC(=O)OCOC1=C2C(=O)N3CCOCC3N(N2C=CC1=O)C4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F	RZVPBGBYGMDSBG-GGAORHGYSA-N	No	3.8	571.122	0
91827583	Zinc edetate			C10H12N2O8Zn-2	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Zn+2]	YTSDVWYUJXKXCC-UHFFFAOYSA-J	Yes	NA	351.989	-2
7755	3-Methylvaleric acid		HMDB0033774	C6H12O2	CCC(C)CC(=O)O	IGIDLTISMCAULB-UHFFFAOYSA-N	No	1.6	116.084	0
101623935	Phenobarbital N-glucoside			C18H22N2O9	CCC1(C(=O)NC(=O)N(C1=O)OC2C(C(C(C(O2)CO)O)O)O)C3=CC=CC=C3	MISUDTYYQXMZPY-YEEFVEODSA-N	No	-0.7	410.133	0
75282	Ethylene diacrylate			C8H10O4	C=CC(=O)OCCOC(=O)C=C	KUDUQBURMYMBIJ-UHFFFAOYSA-N	No	1.2	170.058	0
3036703	Zosuquidar			C32H31F2N3O2	C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5C6C(C6(F)F)C7=CC=CC=C47	IHOVFYSQUDPMCN-XAKVHENESA-N	No	4.9	527.238	0
8433	Dibenzoylmethane			C15H12O2	C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2	NZZIMKJIVMHWJC-UHFFFAOYSA-N	No	3.1	224.084	0
9576416	MIMG			C17H22N2O10S2	CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O	PKKMITFKYRCCOL-JMZFCNQTSA-N	No	0.3	478.072	0
656565	Neoglucobrassicin	C08424		C17H22N2O10S2	CON1C=C(C2=CC=CC=C21)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O	PKKMITFKYRCCOL-CMZRPVNOSA-N	No	0.3	478.072	0
75412555	Ginsenoside Rk3			C36H60O8	CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C	AVXFIVJSCUOFNT-QXPABTKOSA-N	No	5.7	620.429	0
11185	Diethylzinc			C4H10Zn	C[CH2-].C[CH2-].[Zn+2]	IPSRAFUHLHIWAR-UHFFFAOYSA-N	Yes	NA	122.007	0
5316860	Syringin	C01533		C17H24O9	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO	QJVXKWHHAMZTBY-GCPOEHJPSA-N	No	-1.3	372.142	0
10171586	glutamylglutamine		HMDB0028817	C10H17N3O6	C(CC(=O)O)C(C(=O)NC(CCC(=O)N)C(=O)O)N	MGHKSHCBDXNTHX-WDSKDSINSA-N	No	-5.8	275.112	0
1684	Pleconaril	D05528		C18H18F3N3O3	CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F	KQOXLKOJHVFTRN-UHFFFAOYSA-N	No	4.6	381.13	0
6440352	Rupintrivir	D05776		C31H39FN4O7	CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC2=CC=C(C=C2)F)CC(=O)C(C(C)C)NC(=O)C3=NOC(=C3)C	CAYJBRBGZBCZKO-BHGBQCOSSA-N	No	3.1	598.28	0
56599306	Pilaralisib			C25H25ClN6O4S	CC(C)(C(=O)NC1=CC(=CC=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=C(C=CC(=C4)OC)Cl)N	QINPEPAQOBZPOF-UHFFFAOYSA-N	No	3.4	540.135	0
6504	77-89-4			C14H22O8	CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)OC(=O)C	WEAPVABOECTMGR-UHFFFAOYSA-N	No	0.6	318.131	0
11618368	TOZADENANT	D10174		C19H26N4O4S	CC1(CCN(CC1)C(=O)NC2=NC3=C(C=CC(=C3S2)N4CCOCC4)OC)O	XNBRWUQWSKXMPW-UHFFFAOYSA-N	No	1.7	406.167	0
102061057	Peptide CI			C140H228N38O51	CC(C)CC(C(=NC(CCC(=O)O)C(=NC(C(C)C)C(=NC(C)C(=NC(CCCNC(=N)N)C(=NC(CCC(=N)O)C(=O)O)O)O)O)O)O)N=C(C(C)N=C(C(CC(C)C)N=C(C(C(C)O)N=C(C(CCC(=N)O)N=C(C(CC(C)C)N=C(C(CC(=O)O)N=C(CN=C(C(C)N=C(C(CCC(=O)O)N=C(C1CCCN1C(=O)CN=C(CN=C(CN=C(C(CC(C)C)N=C(C(CCC(=O)O)N=C(C(CC(C)C)N=C(C(CCC(=N)O)N=C(C2CCCN2C(=O)C(C(C)C)N=C(C(CCC(=N)O)N=C(C3CCCN3C(=O)C(CC(=O)O)N=C(C(CCC(=O)O)N=C(C(C(C)C)N=C(C(CCC(=O)O)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	XVAJJCGWZJTNTG-XKJOOYHPSA-N	No	5.1	3258.645	0
6919111	L-Asparticacid, N-(phenylmethyl)-			C11H13NO4	C1=CC=C(C=C1)CNC(CC(=O)O)C(=O)O	RKSKSWSMXZYPFW-VIFPVBQESA-N	No	-1.9	223.084	0
125702	Z-Gly-Pro-AMC			C25H25N3O6	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C3CCCN3C(=O)CNC(=O)OCC4=CC=CC=C4	YWOXKKRKNGWXEG-FQEVSTJZSA-N	No	2.3	463.174	0
6453483	CALCIUM BUTYRATE			C8H14CaO4	CCCC(=O)[O-].CCCC(=O)[O-].[Ca+2]	FYPVXEILSNEKOO-UHFFFAOYSA-L	Yes	NA	214.052	0
129695712	butyrate carbon			C17H28O8	CCCC(=O)OC(OC(=O)CCC)(OC(=O)CCC)OC(=O)CCC	ZYRPDKLVZUPVRH-UHFFFAOYSA-N	No	3.3	360.178	0
23582846	Tegoprazan			C20H19F2N3O3	CC1=NC2=C(N1)C=C(C=C2OC3CCOC4=CC(=CC(=C34)F)F)C(=O)N(C)C	CLIQCDHNPDMGSL-HNNXBMFYSA-N	No	3.2	387.139	0
102336592	1-(benzofuran-5-yl)-N-Methylpropan-2-aMine			C12H15NO	CC(CC1=CC2=C(C=C1)OC=C2)NC	ZOVRTIPCNFERHY-UHFFFAOYSA-N	No	2.6	189.115	0
9837232	5-(2-Aminopropyl)benzofuran			C11H13NO	CC(CC1=CC2=C(C=C1)OC=C2)N	VKUMKUZDZWHMQU-UHFFFAOYSA-N	No	2.1	175.1	0
11338033	AT7519			C16H17Cl2N5O2	C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl	OVPNQJVDAFNBDN-UHFFFAOYSA-N	No	2.6	381.076	0
1282	HEMI-BABIM			C16H14N6	C1=CC=C2C(=C1)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=N)N	KKJYVDXDZURHMA-UHFFFAOYSA-N	No	2	290.128	0
53481638	2-Hexenoylcarnitine			C13H23NO4	CCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	JUAQYRSUSCWTQK-BQYQJAHWSA-N	No	2.2	257.163	0
1549778	Geranylacetone			C13H22O	CC(=CCCC(=CCCC(=O)C)C)C	HNZUNIKWNYHEJJ-FMIVXFBMSA-N	No	3.7	194.167	0
8834	Citronellyl propionate		HMDB0037226	C13H24O2	CCC(=O)OCCC(C)CCC=C(C)C	POPNTVRHTZDEBW-UHFFFAOYSA-N	No	4.2	212.178	0
107126	Dihydrojasmonic acid		HMDB0033601	C12H20O3	CCCCCC1C(CCC1=O)CC(=O)O	PQEYTAGBXNEUQL-UHFFFAOYSA-N	No	2.3	212.141	0
3048154	D 251			C18H20ClN3O2S	C1CCN(C1)CCOC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	QPEXGHFSFVDKQA-UHFFFAOYSA-N	Yes	NA	377.096	0
12698	2-Methyl-1,3-butanediol			C5H12O2	CC(CO)C(C)O	GNBPEYCZELNJMS-UHFFFAOYSA-N	No	0.1	104.084	0
216809	OF 3088			C10H12ClN3O2	C1=CC(=CC=C1CC[N+]2=NOC(=C2)N)O.[Cl-]	IFWWPHOIVIPRKB-UHFFFAOYSA-N	Yes	NA	241.062	0
59053145	angelone			C9H8O4	CC(=O)C1=C2CCOC(=O)C2=CO1	KMYSBXFLTOEECO-UHFFFAOYSA-N	No	0.9	180.042	0
25096	Hydroxyzine pamoate	D01096		C44H43ClN2O8	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	ASDOKGIIKXGMNB-UHFFFAOYSA-N	Yes	NA	762.271	0
87141275	palmitoylethanolamine			C18H37NO2	CCCCCCCCCCCCCCCC(=O)C(CN)O	AWSKUFRMBJOZKF-UHFFFAOYSA-N	No	5.7	299.282	0
118622692	TAK-828F			C28H32FN3O5	CC1(CCC2=CC(=CC(=C21)F)NC(=O)C3C4=C(CCN3C(=O)C5CC(C5)CC(=O)O)N=C(C=C4)OC)C	ICMFYVOUDGRBLG-NJMNTPMDSA-N	No	3.6	509.233	0
129674035	boronic acid glucose			C6H14BO8	[B](O)O.C(C(C(C(C(C=O)O)O)O)O)O	YJZKRCXPMGISIS-WBHXJHRCSA-N	Yes	NA	225.078	0
21670038	5-O-Methylvisammioside			C22H28O10	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)OC	QVGFPTYGKPLXPK-OOBAEQHESA-N	No	0.3	452.168	0
102088572	seco-CBI			C31H23ClN4O3	C1C(CN(C2=C1C3=CC=CC=C3C(=C2)O)C(=O)C4=CC5=C(N4)C=CC(=C5)NC(=O)C6=CC7=CC=CC=C7N6)Cl	GCRQJYJOUGRNOF-UHFFFAOYSA-N	No	6.3	534.146	0
10453764	KMUP-1			C19H23ClN6O2	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4Cl	NIDVDYQCGWISJZ-UHFFFAOYSA-N	No	1.7	402.157	0
158348	Satavaptan			C33H45N3O8S	CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5=C(C=C(C=C5)C(=O)NC(C)(C)C)OC	QKXJWFOKVQWEDZ-UHFFFAOYSA-N	No	3.3	643.293	0
2724431	Norcarfentanil			C16H22N2O3	CCC(=O)N(C1=CC=CC=C1)C2(CCNCC2)C(=O)OC	HFNFODVRYCEIQL-UHFFFAOYSA-N	No	1.6	290.163	0
467801	apicidin			C34H49N5O6	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC	JWOGUUIOCYMBPV-LQJYRIKDSA-N	No	4.4	623.368	0
25099191	Aprocitentan			C16H14Br2N6O4S	C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br	DKULOVKANLVDEA-UHFFFAOYSA-N	No	2.4	545.914	0
15558616	Alisol A			C30H50O5	CC(CC(C(C(C)(C)O)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O	HNOSJVWYGXOFRP-UNPOXIGHSA-N	No	3.8	490.366	0
76336194	alisol A 24-acetate			C32H52O6	CC(CC(C(C(C)(C)O)OC(=O)C)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O	WXHUQVMHWUQNTG-JSWHPQHOSA-N	No	4.4	532.376	0
442279	MICHELIOLIDE	C09507		C15H20O3	CC1=C2CCC(C2C3C(CC1)C(=C)C(=O)O3)(C)O	RDJAFOWISVMOJY-PWNZVWSESA-N	No	1.3	248.141	0
5280960	naringenin chalcone	C06561	"HMDB0029631;HMDB0128075"	C15H12O5	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O	YQHMWTPYORBCMF-ZZXKWVIFSA-N	No	2.8	272.068	0
76113	Bromotrimethylsilane			C3H9BrSi	C[Si](C)(C)Br	IYYIVELXUANFED-UHFFFAOYSA-N	No	NA	151.966	0
5311279	[D-Lys3]-GHRP-6			C49H63N13O6	C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCCN)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N	MGSNWNLPMHXGDD-DFWOJPNQSA-N	No	1.7	929.502	0
638308	2-(Phosphonooxy)acrylate			C3H4O6P-	C=C(C(=O)[O-])OP(=O)(O)O	DTBNBXWJWCWCIK-UHFFFAOYSA-M	No	-0.4	166.975	-1
10098	JERVINE	C10811		C27H39NO3	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1	CLEXYFLHGFJONT-DNMILWOZSA-N	No	2.9	425.293	0
14311151	Peonidin-3-O-glucoside		HMDB0125116	C22H23O11+	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	ZZWPMFROUHHAKY-UHFFFAOYSA-O	No	NA	463.124	1
11301963	7-Hydroxycannabidiol			C21H30O3	CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)CO)O	ZELUXPWDPVXUEI-ZWKOTPCHSA-N	No	5.3	330.219	0
449047	Hydrogen Peroxide Hydrate			H4O3	O.OO	QOSATHPSBFQAML-UHFFFAOYSA-N	Yes	NA	52.016	0
25151352	Pexidartinib			C20H15ClF3N5	C1=CC(=NC=C1CC2=CNC3=NC=C(C=C23)Cl)NCC4=CN=C(C=C4)C(F)(F)F	JGWRKYUXBBNENE-UHFFFAOYSA-N	No	4.5	417.097	0
134716599	PMPBF2			C14H19BF2N2	[B-]1(N2C(=CC(=C2C(C3[N+]1=C(C=C3C)C)C)C)C)(F)F	KDFRNENTNIVGRJ-UHFFFAOYSA-N	No	NA	264.161	0
19350046	formalin acetic acid			C3H6O3	CC(=O)O.C=O	JCGCKSUCGVTMNB-UHFFFAOYSA-N	Yes	NA	90.032	0
50899324	Enarodustat			C17H16N4O4	C1=CC=C(C=C1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)NCC(=O)O	FJYRBJKWDXVHHO-UHFFFAOYSA-N	No	1.6	340.117	0
216345	Nutlin-3			C30H30Cl2N4O4	CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl	BDUHCSBCVGXTJM-UHFFFAOYSA-N	No	5.2	580.164	0
10287099	Trans sodium crocetinate			C20H22Na2O4	CC(=CC=CC=C(C)C=CC=C(C)C(=O)[O-])C=CC=C(C)C(=O)[O-].[Na+].[Na+]	RMDMBHQVNHQDDD-VFWKRBOSSA-L	Yes	NA	372.131	0
129848565	dibromo-dodecenyl-methylsulfimide			C13H27Br2NS	CCCCCCCCCCC=CS(=N)(C)(Br)Br	JRIGHHZASORELF-UHFFFAOYSA-N	No	9	389.021	0
25185057	Lefamulin			C28H45NO5S	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CCC(CC4O)N)C	KPVIXBKIJXZQJX-FCEONZPQSA-N	No	4.3	507.302	0
31326	Pleuromutilin			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-UHFFFAOYSA-N	No	3.5	378.241	0
129846313	epoxydocosapentaenoic acid			C22H32O3	C1=C(O1)C=CC=CC=CC=CCCCCCCCCCCCC(=O)O	PBGYFRIGTFDUSJ-UHFFFAOYSA-N	No	7.1	344.235	0
228397	1,3-Difluoroacetone			C3H4F2O	C(C(=O)CF)F	HKIPCXRNASWFRU-UHFFFAOYSA-N	No	0.7	94.023	0
102058355	Ocotillol			C30H52O3	CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C	RQBNSDSKUAGBOI-LUXRWEIQSA-N	No	7.2	460.392	0
100931238	Kansuiphorin C			C29H34O6	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C)C)O)OC(=O)C5=CC=CC=C5)C	IDDLQFSLFADOOA-AGMGSYHFSA-N	No	3.7	478.236	0
11366139	Kansuinin A			C37H46O15	CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(C(C3C(=O)C(C2(O3)O)C)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C	VKHCUWUNVKZFBM-PNKWBUBPSA-N	No	2.9	730.284	0
426379	Stannous sulfide			SSn	S=[Sn]	AFNRRBXCCXDRPS-UHFFFAOYSA-N	No	NA	151.874	0
6476030	escin Ia			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-IVKVKCDBSA-N	No	0.7	1130.551	0
9884685	PI-103			C19H16N4O3	C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O	TUVCWJQQGGETHL-UHFFFAOYSA-N	No	2.7	348.122	0
22178220	Iron(III) citrate hydrate	D10705		C6H7FeO8	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[Fe+3]	AJVRSHNXSHMMCH-UHFFFAOYSA-K	Yes	NA	262.949	0
621134	alpha-Fernenol		HMDB0034986	C30H50O	CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)O)C)C)C)C	VWYANPOOORUCFJ-UHFFFAOYSA-N	No	9	426.386	0
25134242	Fluozin-3			C34H26F2N2O12-4	COC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5C3C=C(C(=C5)[O-])F)F)NCC(=O)[O-]	CPNQONUQMRZGPJ-UHFFFAOYSA-J	No	5.6	692.145	-4
3034287	Nitenpyram	C18511		C11H15ClN4O2	CCN(CC1=CN=C(C=C1)Cl)C(=C[N+](=O)[O-])NC	CFRPSFYHXJZSBI-DHZHZOJOSA-N	No	2.4	270.088	0
73456806	Leuprolide mesylate			C60H88N16O15S	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CS(=O)(=O)O	MBIDSOMXPLCOHS-XNHQSDQCSA-N	Yes	NA	1304.634	0
169450	Sodium iron chlorophyllin			C34H32FeN4Na2O6	[H+].CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Fe+2]	OGMQNMUHVLRDRT-UHFFFAOYSA-J	Yes	NA	694.147	0
49784002	nemiralisib			C26H28N6O	CC(C)N1CCN(CC1)CC2=CN=C(O2)C3=C4C=NNC4=CC(=C3)C5=C6C=CNC6=CC=C5	MCIDWGZGWVSZMK-UHFFFAOYSA-N	No	3.9	440.232	0
75575	2,2'-Methylenediphenol	C14747		C13H12O2	C1=CC=C(C(=C1)CC2=CC=CC=C2O)O	MQCPOLNSJCWPGT-UHFFFAOYSA-N	No	3.1	200.084	0
56842192	Enramycin			C107H140Cl2N26O32	CCC(C)CCCCC=CC=CC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)N(C(=O)C(NC1=O)C2=CC=C(C=C2)O)CCCCN)C(C)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)C(C)O)CCCNC(=O)N)CC5CNC(=N5)N)C6=CC=C(C=C6)O)CO)C7=CC(=C(C(=C7)Cl)O)Cl)CC8CNC(=N8)N)C)C9=CC=C(C=C9)O)C.O	NJCUSQKMYNTYOW-MWUYRYRWSA-N	Yes	NA	2371.954	0
6398969	Diacetyl monoxime			C4H7NO2	CC(=NO)C(=O)C	FSEUPUDHEBLWJY-UHFFFAOYSA-N	No	0.4	101.048	0
6461	MEPENZOLATE BROMIDE	D00720		C21H26BrNO3	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-]	JRRNZNSGDSFFIR-UHFFFAOYSA-M	Yes	NA	419.11	0
23725083	Darunavir ethanolate	D06478		C29H43N3O8S	CCO.CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N	QWSHKNICRJHQCY-VBTXLZOXSA-N	Yes	NA	593.277	0
4633677	ISO-1			C12H13NO4	COC(=O)CC1CC(=NO1)C2=CC=C(C=C2)O	AIXMJTYHQHQJLU-UHFFFAOYSA-N	No	1.3	235.084	0
11180124	Azeliragon	D11147		C32H38ClN3O2	CCCCC1=NC(=CN1C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OCCCN(CC)CC	KJNNWYBAOPXVJY-UHFFFAOYSA-N	No	8.3	531.265	0
46235922	MLN0905			C24H25F3N6S	CC1=C(C=C(C=N1)CCCN(C)C)NC2=NC=C3CC(=S)NC4=C(C3=N2)C=CC(=C4)C(F)(F)F	CODBZFJPKJDNDT-UHFFFAOYSA-N	No	4.1	486.181	0
5282426	Dothiepin	D07872		C19H21NS	CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31	PHTUQLWOUWZIMZ-BOPFTXTBSA-N	No	4.5	295.139	0
119802	5-Methoxy-dl-tryptophan			C12H14N2O3	COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N	KVNPSKDDJARYKK-UHFFFAOYSA-N	No	-0.8	234.1	0
10031063	Cerberin	C19984		C32H48O9	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O	UYQMTWMXBKEHJQ-IVHDSYOHSA-N	No	2.7	576.33	0
6956	PHTHALAMIDE			C8H8N2O2	C1=CC=C(C(=C1)C(=O)N)C(=O)N	NAYYNDKKHOIIOD-UHFFFAOYSA-N	No	-1.7	164.059	0
6474309	Isochlorogenic acid C		HMDB0030707	C25H24O12	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	UFCLZKMFXSILNL-RVXRWRFUSA-N	No	1.5	516.127	0
16218924	909910-43-6			C25H19N5S	CC1=CC=CC(=N1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)C(=S)NC5=CC=CC=C5	HIJMSZGHKQPPJS-UHFFFAOYSA-N	No	5	421.136	0
21581469	Fusaricidin A			C41H74N10O11	CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)CC(=O)N)C(C)O)C(C)C)C(C)C)NC(=O)CC(CCCCCCCCCCCCN=C(N)N)O	ZQMLIVBQFXSJNR-NVCIGDDDSA-N	No	2.3	882.554	0
41510	1,2,3,4,7,8,9-HEPTACHLORODIBENZOFURAN	C18112		C12HCl7O	C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	VEZCTZWLJYWARH-UHFFFAOYSA-N	No	7.5	407.782	0
18673298	formic acid water			CH4O3	C(=O)O.O	HQVFCQRVQFYGRJ-UHFFFAOYSA-N	Yes	NA	64.016	0
25267009	UNII-39IS23Q1EW			C9H14F2N2O5	C1CN(C(=O)NC1O)C2C(C(C(O2)CO)O)(F)F	VUDZSIYXZUYWSC-DBRKOABJSA-N	No	-1.1	268.087	0
73658	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-HIXZKHOGSA-N	No	4.2	811.473	0
16004	2-Chloro-6-(trichloromethyl)pyridine	C18751		C6H3Cl4N	C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl	DCUJJWWUNKIJPH-UHFFFAOYSA-N	No	3.4	230.899	0
10260680	UNII-47143LT58A			C70H128O10	CCCCCCCCC(CCCCCC)C(=O)OCC(C1C(=C(C(=O)O1)OC(=O)C(CCCCCC)CCCCCCCC)OC(=O)C(CCCCCC)CCCCCCCC)OC(=O)C(CCCCCC)CCCCCCCC	OEWBEINAQKIQLZ-CMRBMDBWSA-N	No	28.2	1128.951	0
159588	Tripchlorolide			C20H25ClO6	CC(C)C1(C(C2C3(O2)C4(CCC5=C(C4CC6C3(C1O)O6)COC5=O)C)Cl)O	OIMACDABKWJVSQ-LZVGCMTRSA-N	No	0.5	396.134	0
77452	3845-76-9			C8H16N2O	CN(C)CCCNC(=O)C=C	ADTJPOBHAXXXFS-UHFFFAOYSA-N	No	0.5	156.126	0
102596857	SHetA2			C20H24N3O2S2+	CC1(CC(SC2=C1C=C(C=C2)NC(=S)NC3=CC=C(C=C3)[N+](=O)O)(C)C)C	LSFOXWUEDNVABF-UHFFFAOYSA-O	No	4.8	402.131	1
91602	1,3,5,8-Tetrachloronaphthalene			C10H4Cl4	C1=CC(=C2C(=CC(=CC2=C1Cl)Cl)Cl)Cl	VFTLNRFRXWCJJK-UHFFFAOYSA-N	No	5.8	265.904	0
108177	HEXACHLORONAPHTHALENE			C10H2Cl6	C1=CC(=C(C2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl	CTLMCQOGOWNFHA-UHFFFAOYSA-N	No	6.9	333.826	0
54293313	SCHEMBL7098405			C11H19NO3	CC(C)CC(C(=O)OC)NC(=O)C(=C)C	RZAXFQBMYULPNL-VIFPVBQESA-N	No	2.1	213.136	0
16211258	Sodium molybdate dihydrate			H4MoNa2O6	O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]	FDEIWTXVNPKYDL-UHFFFAOYSA-N	Yes	NA	243.886	0
6102332	molybdenum dihydrate			H4MoO2	O.O.[Mo]	AQRDGTBNWBTFKJ-UHFFFAOYSA-N	Yes	NA	133.927	0
66601502	BAY-85-8501			C22H17F3N4O3S	CC1=C(C(N(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C)C3=C(C=C(C=C3)C#N)S(=O)(=O)C)C#N	YAJWYFPMASPAMM-HXUWFJFHSA-N	No	2.6	474.097	0
170262	aminochrome			C8H7NO2	C1CNC2=CC(=O)C(=O)C=C21	XDEURYRPQDIBSL-UHFFFAOYSA-N	No	-0.4	149.048	0
36160	BDE No 203 solution			C12H2Br8O	C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br	RTUZOQFRIPIWPS-UHFFFAOYSA-N	No	9	801.349	0
25054598	(6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol			C9H12N2O2	C1C(NC2=C(O1)C=CC(=C2)N)CO	QULMQWMDJWXOMS-UHFFFAOYSA-N	No	0.4	180.09	0
2608606	5294-61-1			C14H21N3O	CC1=C(C(=CC=C1)C)NC(=O)CN2CCNCC2	NJKRFQIWDJSYOK-UHFFFAOYSA-N	No	1.2	247.168	0
46781239	O-Desaryl Ranolazine			C17H27N3O3	CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(CO)O	LDEJNELBMSFPDJ-UHFFFAOYSA-N	No	0.4	321.205	0
46781189	172430-45-4			C23H31N3O4	CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3O)O	JQTKNELUBGGUKI-UHFFFAOYSA-N	No	2.4	413.231	0
24816	Tetrachlorosilane			Cl4Si	[Si](Cl)(Cl)(Cl)Cl	FDNAPBUWERUEDA-UHFFFAOYSA-N	No	NA	169.849	0
97579	3,3',4,4'-Biphenyltetrol			C12H10O4	C1=CC(=C(C=C1C2=CC(=C(C=C2)O)O)O)O	MZEFNGQKJROKHS-UHFFFAOYSA-N	No	2.1	218.058	0
4532223	Tantalum metal		HMDB0004143	Ta+5	[Ta+5]	WTKKCYNZRWIVKL-UHFFFAOYSA-N	No	NA	180.948	5
24858111	SGI-1027			C27H23N7O	CC1=CC(=NC(=N1)N)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=CC=NC5=CC=CC=C54	QSYLKMKIVWJAAK-UHFFFAOYSA-N	No	4.8	461.196	0
161915	Tosylmethyl isocyanide			C9H9NO2S	CC1=CC=C(C=C1)S(=O)(=O)C[N+]#[C-]	CFOAUYCPAUGDFF-UHFFFAOYSA-N	No	1.3	195.035	0
71130	Denaverine	D07787		C24H33NO3	CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C	FPTOUQZVCUIPHY-UHFFFAOYSA-N	No	5.3	383.246	0
9866796	Denaverine hydrochloride	D07788		C24H34ClNO3	CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C.Cl	RSDBEODKTNUEMS-UHFFFAOYSA-N	Yes	NA	419.223	0
71308182	Dibutylone			C13H17NO3	CCC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C	USEBIPUIVPERGC-UHFFFAOYSA-N	No	2.4	235.121	0
31004	4-CEC			C11H14ClNO	CCNC(C)C(=O)C1=CC=C(C=C1)Cl	RNBCGEIZCHBTGL-UHFFFAOYSA-N	No	2.6	211.076	0
91699622	KRNIYOJEASBDDP-UHFFFAOYSA-N			C17H17NO3	CC(C(=O)C1=CC2=C(C=C1)OCO2)NCC3=CC=CC=C3	KRNIYOJEASBDDP-UHFFFAOYSA-N	No	2.9	283.121	0
3055172	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-QJBCOTQNSA-N	No	3.8	809.448	0
11319053	Telcagepant	D09391		C26H27F5N6O3	C1CC(C(=O)N(CC1C2=C(C(=CC=C2)F)F)CC(F)(F)F)NC(=O)N3CCC(CC3)N4C5=C(NC4=O)N=CC=C5	CGDZXLJGHVKVIE-DNVCBOLYSA-N	No	3	566.206	0
417436	Pyridine-4-carbonyl chloride			C6H4ClNO	C1=CN=CC=C1C(=O)Cl	RVQZKNOMKUSGCI-UHFFFAOYSA-N	No	1.4	140.998	0
24764487	Gefapixant			C14H19N5O4S	CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC	HLWURFKMDLAKOD-UHFFFAOYSA-N	No	0.7	353.116	0
5273285	trans-Resveratrol 3-O-glucuronide		HMDB0041782	C20H20O9	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O	QWSAYEBSTMCFKY-OTPOQTMVSA-N	No	1.6	404.111	0
16130452	APELIN-17			C96H156N34O20S	CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCSC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CCCCN)N	SVWSKJCJNAIKNH-MJZUAXFLSA-N	No	-7.6	2138.199	0
42636350	AZD7687			C21H25N3O3	CC1=C(N=C(C(=N1)C)C(=O)N)C2=CC=C(C=C2)C3CCC(CC3)CC(=O)O	YXFNPRHZMOGREC-UHFFFAOYSA-N	No	3.2	367.19	0
20849076	2-amino-5-(carbamoylamino)pentanoate			C6H12N3O3-	C(CC(C(=O)[O-])N)CNC(=O)N	RHGKLRLOHDJJDR-UHFFFAOYSA-M	No	-3.6	174.088	-1
24748496	allisartan isoproxil			C27H29ClN6O5	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCOC(=O)OC(C)C)Cl	XMHJQQAKXRUCHI-UHFFFAOYSA-N	No	6.5	552.189	0
3169	dropropizine	D07393		C13H20N2O2	C1CN(CCN1CC(CO)O)C2=CC=CC=C2	PTVWPYVOOKLBCG-UHFFFAOYSA-N	No	0.6	236.152	0
10450387	Etamicastat			C14H15F2N3OS	C1C(COC2=C(C=C(C=C21)F)F)N3C(=CNC3=S)CCN	CWWWTTYMUOYSQA-LLVKDONJSA-N	No	1.2	311.09	0
11655079	AZ876			C24H29N3O3S	CC(C)(C)N1C(=O)C(=C(S1(=O)=O)C2=CC=CC=C2)NC3=CC=C(C=C3)N4CCCCC4	IVANYIPLGFVBGR-UHFFFAOYSA-N	No	4.5	439.193	0
71312170	153381-95-4			C23H32N8O7	CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC2=CC=CC(=C2)C(=O)N1)CC(=O)O)CCCN=C(N)N	HRASXYOWQQTBAQ-RCBQFDQVSA-N	No	-2.7	532.239	0
11873	3,5-DINITROSALICYLIC ACID	C11319		C7H4N2O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)C(=O)O)[N+](=O)[O-]	LWFUFLREGJMOIZ-UHFFFAOYSA-N	No	1.3	228.002	0
40517	2,2',3,3',5,6'-HEXACHLOROBIPHENYL			C12H4Cl6	C1=CC(=C(C(=C1Cl)C2=CC(=CC(=C2Cl)Cl)Cl)Cl)Cl	UUTNFLRSJBQQJM-UHFFFAOYSA-N	No	7.1	359.841	0
312183	4-Carboxyphenylboronic acid			C7H7BO4	B(C1=CC=C(C=C1)C(=O)O)(O)O	SIAVMDKGVRXFAX-UHFFFAOYSA-N	No	NA	166.044	0
2763201	4-Carboxy-3-fluorophenylboronic acid			C7H6BFO4	B(C1=CC(=C(C=C1)C(=O)O)F)(O)O	CZDWJVSOQOMYGC-UHFFFAOYSA-N	No	NA	184.034	0
134087	Cbmida			C16H20N2O10	C1=CC(=C(C(=C1CN(CC(=O)O)CC(=O)O)O)O)CN(CC(=O)O)CC(=O)O	CVKGUVNGXVVLRH-UHFFFAOYSA-N	No	-5.3	400.112	0
76262	n-Octyltriethoxysilane			C14H32O3Si	CCCCCCCC[Si](OCC)(OCC)OCC	MSRJTTSHWYDFIU-UHFFFAOYSA-N	No	NA	276.212	0
11576569	MK-0626			C22H25ClF2N6O2	CN(C)C(=O)C(C1=CC=C(C=C1)C2=CN3C(=NC=N3)C=C2)C(C(=O)N4CCC(C4)(F)F)N.Cl	GASPARHQYMAFGL-HLRBRJAUSA-N	Yes	NA	478.17	0
11667832	SAMIDORPHAN	D10162		C21H26N2O4	C1CC1CN2CCC34CC(=O)CCC3(C2CC5=C4C(=C(C=C5)C(=O)N)O)O	RYIDHLJADOKWFM-MAODMQOUSA-N	No	1.1	370.189	0
69600	2-Hydroxy-4-methoxybenzaldehyde			C8H8O3	COC1=CC(=C(C=C1)C=O)O	WZUODJNEIXSNEU-UHFFFAOYSA-N	No	1.5	152.047	0
123983	ZD 7288			C15H21ClN4	CCN(C1=CC=CC=C1)C2=CC(=NC)N(C(=N2)C)C.Cl	DUWKUHWHTPRMAP-UHFFFAOYSA-N	Yes	NA	292.145	0
177976	Dexketoprofen trometamol			C20H25NO6	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O.C(C(CO)(CO)N)O	QUZMDHVOUNDEKW-UHFFFAOYSA-N	Yes	NA	375.168	0
18378675	benzothiazepinone			C9H7NOS	C1=CC=C2C(=C1)C=CC=NS2=O	PSYYHKIRDZMRAC-UHFFFAOYSA-N	No	1.2	177.025	0
12079	3-Nitrobenzonitrile			C7H4N2O2	C1=CC(=CC(=C1)[N+](=O)[O-])C#N	RUSAWEHOGCWOPG-UHFFFAOYSA-N	No	1.2	148.027	0
148075	GH32			C15H9N3O3	COC1=CC(=O)C2=C3C(=CN=C2C1=O)C4=C(N3)C=CN=C4	TUGCJWCBHGJIRN-UHFFFAOYSA-N	No	1.3	279.064	0
86278362	Pegvaliase			C15H30N2O5	COCCOCCCCCC(=O)NCCCCC(C(=O)O)N	NPOCDVAOUKODSQ-ZDUSSCGKSA-N	No	-2.3	318.215	0
10351598	Citropin 1.1			C76H131N19O19	CCC(C)C(C(=O)NCC(=O)NCC(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)CN	QRKMRMNJGSPMNX-SDCDTWBGSA-N	No	-1.3	1613.987	0
16134112	Maculatin 1.1			C103H161N27O23	CCC(C)C(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC4=CN=CN4)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC(C)C)NC(=O)CN	AUOXRFDIOFSPLP-YCNCQIEXSA-N	No	0.6	2145.229	0
173273	Triptophenolide			C20H24O3	CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)O	KPXIBWGPZSPABK-FXAWDEMLSA-N	No	4	312.173	0
124030	Wilforgine			C41H47NO19	CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C	QFIYSPKZWOALMZ-YHQLYFKISA-N	No	1.2	857.274	0
73320	Wilforine			C43H49NO18	CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C	ZOCKGJZEUVPPPI-FZILPIMGSA-N	No	2.2	867.295	0
442556	Wilfordine	C09992		C43H49NO19	CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C	XQDBHSNYTFRCNJ-OURLNJDISA-N	No	1.2	883.29	0
73321	Wilfortrine			C41H47NO20	CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C	JOKOHWLSQAZHFX-FYBNDBPCSA-N	No	0.3	873.269	0
9852086	ginsenoside C-K			C36H62O8	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C	FVIZARNDLVOMSU-IRFFNABBSA-N	No	5.6	622.444	0
11079	NAPHAZOLINE HYDROCHLORIDE	"C07898;D00743"		C14H15ClN2	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.Cl	DJDFFEBSKJCGHC-UHFFFAOYSA-N	Yes	NA	246.092	0
44623998	Etrasimod	D10930		C26H26F3NO3	C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CCC5CC(=O)O)C(F)(F)F	MVGWUTBTXDYMND-QGZVFWFLSA-N	No	6.4	457.186	0
10242	VASICINONE			C11H10N2O2	C1CN2C(=NC3=CC=CC=C3C2=O)C1O	SDIVYZXRQHWCKF-UHFFFAOYSA-N	No	0.4	202.074	0
11823650	Segesterone	D10987		C21H28O3	CC(=O)C1(C(=C)CC2C1(CCC3C2CCC4=CC(=O)CCC34)C)O	SFLXYFZGKSGFKA-XUDSTZEESA-N	No	2.3	328.204	0
9947999	Dasotraline	D10700		C16H15Cl2N	C1CC(C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl)N	SRPXSILJHWNFMK-MEDUHNTESA-N	No	4.3	291.058	0
73081	Isochlorogenic acid			C16H18O9	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	CWVRJTMFETXNAD-HLSYRSCKSA-N	No	-0.4	354.095	0
153946	Isochlorogenic acid b			C25H24O12	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	UFCLZKMFXSILNL-BBLPPJRLSA-N	No	1.5	516.127	0
153920	Amicarbazone			C10H19N5O2	CC(C)C1=NN(C(=O)N1N)C(=O)NC(C)(C)C	ORFPWVRKFLOQHK-UHFFFAOYSA-N	No	1	241.154	0
120706	Napellonine			C22H31NO3	CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C	CBOSLVQFGANWTL-UHFFFAOYSA-N	No	1.1	357.23	0
11228694	Cornuside			C24H30O14	COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O	SMTKSCGLXONVGL-UPIRYGIPSA-N	No	-0.2	542.164	0
5813717	Apaziquone	D02965		C15H16N2O4	CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)C=CCO	MXPOCMVWFLDDLZ-NSCUHMNNSA-N	No	-0.5	288.111	0
6918774	Corosolic acid			C30H48O4	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O	HFGSQOYIOKBQOW-ZSDYHTTISA-N	No	6.4	472.355	0
21881950	SCHEMBL226803			C16H12Cl4O6	C1=CC(=C(C=C1Cl)Cl)OCC(=O)O.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	PDOGCHRAEBICEX-UHFFFAOYSA-N	Yes	NA	441.936	0
15003854	Serine betaine			C6H14NO3+	C[N+](C)(C)C(CO)C(=O)O	XDWLVXUBQVCGQU-YFKPBYRVSA-O	No	-0.8	148.097	1
10130337	Solriamfetol			C10H14N2O2	C1=CC=C(C=C1)CC(COC(=O)N)N	UCTRAOBQFUDCSR-SECBINFHSA-N	No	0.6	194.106	0
9577221	Asoprisnil	D02996		C28H35NO4	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)C5=CC=C(C=C5)C=NO	GJMNAFGEUJBOCE-MEQIQULJSA-N	No	3.2	449.257	0
102454891	Thorium(IV)			H8Th	[HH].[HH].[HH].[HH].[Th]	XQVHILYBQZDOBY-UHFFFAOYSA-N	Yes	NA	240.101	0
6327462	Boroxin			B3O3	[B]1O[B]O[B]O1	HRTQOWBVAJMMRI-UHFFFAOYSA-N	No	NA	81.013	0
7311	2,4-Di-tert-butylphenol			C14H22O	CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C	ICKWICRCANNIBI-UHFFFAOYSA-N	No	4.9	206.167	0
24798	BARIUM NITRATE			BaN2O6	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ba+2]	IWOUKMZUPDVPGQ-UHFFFAOYSA-N	Yes	NA	261.881	0
51038269	GZD824			C29H27F3N6O	CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4	TZKBVRDEOITLRB-UHFFFAOYSA-N	No	4.6	532.22	0
9831643	Maralixibat	D10951		C40H56N3O4S+	CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC	STPKWKPURVSAJF-LJEWAXOPSA-N	No	7.1	674.399	1
89683805	Enasidenib	D10901		C19H17F6N7O	CC(C)(CNC1=NC(=NC(=N1)NC2=CC(=NC=C2)C(F)(F)F)C3=NC(=CC=C3)C(F)(F)F)O	DYLUUSLLRIQKOE-UHFFFAOYSA-N	No	3.5	473.14	0
6377	2-Methylaziridine	C19257		C3H7N	CC1CN1	OZDGMOYKSFPLSE-UHFFFAOYSA-N	No	0	57.058	0
102202102	UNII-D2N6KOV3DR			C21H28O12	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)COC5C(C(C(C(O5)C(=O)O)O)O)O	GWMAFZPFSLUKMN-IJNZYEPRSA-N	No	-2.6	472.158	0
102202100	Deoxynivalenol 3-glucuronide			C21H28O12	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)CO	GRFAWUZMBBQEMX-IJNZYEPRSA-N	No	-2.1	472.158	0
21138399	sodium ketone			CHNa2O+	[CH-]=O.[Na+].[Na+]	FPTNSMJGACKGKP-UHFFFAOYSA-N	Yes	NA	74.982	1
1102771	High Temperature Requirement A2 Inhibitor I			C27H17N3O5S	C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-])C(=O)N(C2=S)C5=CC=CC=C5	NVNSXBXKNMWKEJ-UHFFFAOYSA-N	No	5.6	495.089	0
21158511	alpha-Hydroxylinoleic acid			C18H32O3	CCCCCC=CCC=CCCCCCCC(C(=O)O)O	AFDSETGKYZMEEA-HZJYTTRNSA-N	No	5.8	296.235	0
21388	Imidocarb hydrochloride	D04512		C19H22Cl2N6O	C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4.Cl.Cl	MLRXMTYSQKIKAK-UHFFFAOYSA-N	Yes	NA	420.123	0
23502542	tetrahydrophthalamide			C8H12N2O2	C1CC(C(C=C1)C(=O)N)C(=O)N	OBDHDEWJGUTWOK-UHFFFAOYSA-N	No	-0.8	168.09	0
208902	Ramelteon	D02689	HMDB0015115	C16H21NO2	CCC(=O)NCCC1CCC2=C1C3=C(C=C2)OCC3	YLXDSYKOBKBWJQ-LBPRGKRZSA-N	No	2.7	259.157	0
442437	Neoastilbin	C09803		C21H22O11	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	ZROGCCBNZBKLEL-MFSALPCASA-N	No	0.4	450.116	0
129858541	dihydroxyphenyl-valerolactone			C11H12O4	C1COC(=O)C(C1O)(C2=CC=CC=C2)O	LMESPAQBGCFPFB-UHFFFAOYSA-N	No	0.5	208.074	0
186136	30827-99-7			C8H11ClFNO2S	C1=CC(=CC=C1CCN)S(=O)(=O)F.Cl	WRDABNWSWOHGMS-UHFFFAOYSA-N	Yes	NA	239.018	0
174076	1-ethyl-3-methylimidazolium			C6H11N2+	CCN1C=C[N+](=C1)C	NJMWOUFKYKNWDW-UHFFFAOYSA-N	No	0.4	111.092	1
11731903	174899-82-2			C8H11F6N3O4S2	CCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F	LRESCJAINPKJTO-UHFFFAOYSA-N	Yes	NA	391.01	0
157857	82113-65-3			C2HF6NO4S2	C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F	ZXMGHDIOOHOAAE-UHFFFAOYSA-N	No	1.3	280.925	0
5352062	Romidepsin	D06637		C24H36N4O6S2	CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C	OHRURASPPZQGQM-GCCNXGTGSA-N	No	2.2	540.208	0
16720766	Pevonedistat	D10413		C21H25N5O4S	C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4C5CC(C(C5)O)COS(=O)(=O)N	MPUQHZXIXSTTDU-QXGSTGNESA-N	No	1.7	443.163	0
6474554	Rhinacanthin C			C25H30O5	CC=C(C)CCC=C(C)C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O	CEPGYONTKGWENW-QIGLBIQCSA-N	No	5.3	410.209	0
2518	3-(3,4-dihydroxyphenyl)prop-2-enoic acid			C9H8O4	C1=CC(=C(C=C1C=CC(=O)O)O)O	QAIPRVGONGVQAS-UHFFFAOYSA-N	No	1.2	180.042	0
101399	2-(Formylamino)benzoic acid	C05653	HMDB0004089	C8H7NO3	C1=CC=C(C(=C1)C(=O)O)NC=O	LLLPDUXGHXIXIW-UHFFFAOYSA-N	No	1.9	165.043	0
151172	Cariporide			C12H17N3O3S	CC(C)C1=C(C=C(C=C1)C(=O)N=C(N)N)S(=O)(=O)C	IWXNYAIICFKCTM-UHFFFAOYSA-N	No	1.2	283.099	0
5463849	Blitox			Cl2Cu2H3O3-	[OH-].[OH-].[OH-].[Cl-].[Cl-].[Cu+2].[Cu+2]	CPOSXJRGXIJOHG-UHFFFAOYSA-I	Yes	NA	246.805	-1
6917779	Levomilnacipran	D10072		C15H22N2O	CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2	GJJFMKBJSRMPLA-DZGCQCFKSA-N	No	1.4	246.173	0
139283	Diphosphine			H4P2	PP	VURFVHCLMJOLKN-UHFFFAOYSA-N	No	-0.2	65.979	0
3083544	Arformoterol	D07463	HMDB0015399	C19H24N2O4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	BPZSYCZIITTYBL-YJYMSZOUSA-N	No	1.8	344.174	0
9818903	ABT-239			C22H22N2O	CC1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N	KFHYZKCRXNRKRC-MRXNPFEDSA-N	No	4.9	330.173	0
10284618	PGQ5HC5AMU			C39H62N10O15S	CC(C)CC(C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(C)N	AGNIXLPCPQAPSB-SXHLWKDOSA-N	No	-6.4	942.412	0
121488171	Pegunigalsidase alfa			C24H44N6O9	C(CCNC(=O)CCC(=O)NCCOCCNC(=O)CCC(=O)NCCCCC(C(=O)O)N)CC(C(=O)O)N	CQPWQUAJPPFCDP-ROUUACIJSA-N	No	-8	560.317	0
25065981	ATB-346			C21H19NO3S	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3=CC=C(C=C3)C(=S)N	YCNMAPLPQYQJFC-UHFFFAOYSA-N	No	4.2	365.109	0
53245830	Cervonoyl ethanolamide		HMDB0013627	C24H36O3	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCO	CXWASNUDKUTFPQ-KUBAVDMBSA-N	No	5.8	372.266	0
71752623	UNII-B09E6IIT63			C26H23ClN2O5	CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)CCC(=O)O)C	PRTSBHBGYFDAAS-UHFFFAOYSA-N	No	4.6	478.13	0
92913	Deprenalin			C13H18ClN	CC(CC1=CC=CC=C1)N(C)CC#C.Cl	IYETZZCWLLUHIJ-UHFFFAOYSA-N	Yes	NA	223.113	0
56650312	RGFP966			C21H19FN4O	C1=CC=C(C=C1)C=CCN2C=C(C=N2)C=CC(=O)NC3=C(C=C(C=C3)F)N	BLVQHYHDYFTPDV-VCABWLAWSA-N	No	3.2	362.154	0
40488826	Adrenate			C22H35O2-	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)[O-]	TWSWSIQAPQLDBP-DOFZRALJSA-M	No	8	331.264	-1
105	2-oxo-3-(phosphonooxy)propanoic acid	C03232	HMDB0001024	C3H5O7P	C(C(=O)C(=O)O)OP(=O)(O)O	LFLUCDOSQPJJBE-UHFFFAOYSA-N	No	-2.1	183.977	0
25207301	beta-Asp-Glu		HMDB0011164	C9H14N2O7	C(CC(=O)O)C(C(=O)O)NC(=O)CC(C(=O)O)N	DBMVITQDGVMXEY-UHFFFAOYSA-N	No	-4.6	262.08	0
71307398	BIS[(2R,3S)-2,3,4-Trihydroxybutanoato-alphao,alphao']magnesium			C8H14MgO10	C(C(C(C(=O)[O-])O)O)O.C(C(C(C(=O)[O-])O)O)O.[Mg+2]	YVJOHOWNFPQSPP-BALCVSAKSA-L	Yes	NA	294.044	0
9795567	59218-87-0			C9H27F2N3SSi	CN(C)[S+](N(C)C)N(C)C.C[Si-](C)(C)(F)F	JMGVTLYEFSBAGJ-UHFFFAOYSA-N	Yes	NA	275.166	0
159311	Bulleyaconitine A			C35H49NO9	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6C(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC	YRECILNLFWZVRM-UHFFFAOYSA-N	No	2.5	627.341	0
8195	1-DODECANETHIOL			C12H26S	CCCCCCCCCCCCS	WNAHIZMDSQCWRP-UHFFFAOYSA-N	No	6.1	202.176	0
10211	Byakangelicin	C09141		C17H18O7	CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O	PKRPFNXROFUNDE-LLVKDONJSA-N	No	1.6	334.105	0
20342	Mono(2-ethylhexyl) adipate			C14H26O4	CCCCC(CC)COC(=O)CCCCC(=O)O	MBGYSHXGENGTBP-UHFFFAOYSA-N	No	3.4	258.183	0
122582003	KRM-II-81			C21H13N5O	C#CC1=CC2=C(C=C1)N3C=NC(=C3CN=C2C4=CC=CC=N4)C5=CN=CO5	KNCUEWYWBUIFTQ-UHFFFAOYSA-N	No	2.4	351.112	0
53378151	vicagrel			C18H18ClNO4S	CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3Cl)C(=O)OC	GNHHCBSBCDGWND-KRWDZBQOSA-N	No	3.8	379.065	0
26541	DIBENZO-18-CROWN-6	C14289		C20H24O6	C1COC2=CC=CC=C2OCCOCCOC3=CC=CC=C3OCCO1	YSSSPARMOAYJTE-UHFFFAOYSA-N	No	2.2	360.157	0
335377	4-tert-Butylcalix[4]arene			C44H56O4	CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)C(C)(C)C)C2)O)C(C)(C)C)C(C)(C)C)O	NVKLTRSBZLYZHK-UHFFFAOYSA-N	No	13	648.418	0
71657455	Ivosidenib	D11090		C28H22ClF3N6O3	C1CC(=O)N(C1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N	WIJZXSAJMHAVGX-DHLKQENFSA-N	No	3.4	582.139	0
129674753	arachidonoylethanolamine			C22H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(CN)O	FVXDCNFHHUUREB-DOFZRALJSA-N	No	4.9	347.282	0
135659042	sparstolonin B			C15H8O5	C1=CC2=C(C=C1O)C3=COC(=C4C3=C(O2)C=CC4=O)O	KUPDHLFGNQEASI-UHFFFAOYSA-N	No	1.5	268.037	0
42373	CELIPROLOL HYDROCHLORIDE	D01741		C20H34ClN3O4	CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C.Cl	VKJHTUVLJYWAEY-UHFFFAOYSA-N	Yes	NA	415.224	0
6712744	AR-67			C26H30N2O5Si	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)[Si](C)(C)C(C)(C)C)O	XUSKJHCMMWAAHV-SANMLTNESA-N	No	NA	478.192	0
10173280	Palosuran			C25H30N4O2	CC1=NC2=CC=CC=C2C(=C1)NC(=O)NCCN3CCC(CC3)(CC4=CC=CC=C4)O	WYJCYXOCHXWTHG-UHFFFAOYSA-N	No	3.3	418.237	0
88065	di-2-Pyridyl ketone			C11H8N2O	C1=CC=NC(=C1)C(=O)C2=CC=CC=N2	QPOWUYJWCJRLEE-UHFFFAOYSA-N	No	1.8	184.064	0
57380301	UNII-6068Z4Y7QI			C19H23N5S	CN(C1CCCCC1)C(=S)NN=C(C2=CC=CC=N2)C3=CC=CC=N3	GNLZNQJBZNOUBM-UHFFFAOYSA-N	No	4	353.167	0
4936	propargite	C18602		C19H26O4S	CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C	ZYHMJXZULPZUED-UHFFFAOYSA-N	No	5	350.155	0
5320954	Rhapontigenin			C15H14O4	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)O	PHMHDRYYFAYWEG-NSCUHMNNSA-N	No	3.1	258.089	0
11993740	Nemonoxacin			C20H25N3O4	CC1CC(CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)OC)N	AVPQPGFLVZTJOR-RYUDHWBXSA-N	No	0.4	371.185	0
10302451	Saracatinib	D09664		C27H32ClN5O5	CN1CCN(CC1)CCOC2=CC(=C3C(=C2)N=CN=C3NC4=C(C=CC5=C4OCO5)Cl)OC6CCOCC6	OUKYUETWWIPKQR-UHFFFAOYSA-N	No	4.1	541.209	0
54755438	Tirabrutinib			C25H22N6O3	CC#CC(=O)N1CCC(C1)N2C3=C(C(=NC=N3)N)N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5	SEJLPXCPMNSRAM-GOSISDBHSA-N	No	3	454.175	0
28974	Of-2439			C19H29ClN2O3	CC[NH+](CC)CCN1C(=C(C2=C1C=CC(=C2)OC)C(=O)OCC)C.[Cl-]	YNWBDYVQAXQRPS-UHFFFAOYSA-N	Yes	NA	368.187	0
24563	Silver Iodide			AgI	[Ag]I	MSFPLIAKTHOCQP-UHFFFAOYSA-M	No	NA	233.81	0
168241	25034-58-6			C10H15N3O3	C=CC(=O)N.C=CC(=O)NCNC(=O)C=C	OCQZXMCGTAWGEQ-UHFFFAOYSA-N	Yes	NA	225.111	0
511335	HIV-1 Integrase Inhibitor			C11H9N3O4	C1=CC(=CC(=C1)CN=[N+]=[N-])C(=CC(=O)C(=O)O)O	ZIRLWIWYZCQZJW-UHFFFAOYSA-N	No	2.6	247.059	0
71402018	chiglitazar			C36H29FN2O4	C1=CC=C2C(=C1)C3=CC=CC=C3N2CCOC4=CC=C(C=C4)CC(C(=O)O)NC5=CC=CC=C5C(=O)C6=CC=C(C=C6)F	QNLWMPLUWMWDMQ-YTTGMZPUSA-N	No	8.5	572.211	0
24862817	Velagliflozin			C23H25NO5	C1CC1C2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)C#N	SENUNDCNOYAWGN-ZQGJOIPISA-N	No	2	395.173	0
9230	INDOLIZINE			C8H7N	C1=CC2=CC=CN2C=C1	HOBCFUWDNJPFHB-UHFFFAOYSA-N	No	2.5	117.058	0
11018843	Pyrrolo[1,2-a]pyrazine		HMDB0033576	C7H6N2	C1=CN2C=CN=CC2=C1	QSLLFYVBWXWUQT-UHFFFAOYSA-N	No	1.4	118.053	0
11492401	tb-phen			C16H16N2	CC(C)(C)C1=NC2=C(C=CC3=C2N=CC=C3)C=C1	LZZYVSVAORSXKZ-UHFFFAOYSA-N	No	4.2	236.131	0
122173994	LMTM			C16H21N3S+2	C[NH+](C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)[NH+](C)C	QTWZICCBKBYHDM-UHFFFAOYSA-P	No	3.9	287.146	2
19973792	Zinc phosphate tetrahydrate			H8O12P2Zn3	O.O.O.O.[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Zn+2].[Zn+2].[Zn+2]	SPDJAIKMJHJYAV-UHFFFAOYSA-H	Yes	NA	455.733	0
3000415	Sulfoxamine			C13H10N2OS2	C1=CC=C(C=C1)S2(=NC(=S)NC3=CC=CC=C32)=O	JUIVJWBDXPKTJB-UHFFFAOYSA-N	No	3.4	274.023	0
75412556	Notoginsenoside Fc			C58H98O26	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C	XBGLCVZQMWKHFC-NMQALWILSA-N	No	-1.2	1210.635	0
91885617	BLU-554			C24H24Cl2N4O4	COC1=CC(=C(C(=C1Cl)C2=CC3=CN=C(N=C3C=C2)NC4COCCC4NC(=O)C=C)Cl)OC	MGZKYOAQVGSSGC-DLBZAZTESA-N	No	4.7	502.117	0
155256	Schizandrin A			C24H32O6	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC	JEJFTTRHGBKKEI-OKILXGFUSA-N	No	5.3	416.22	0
7469	4'-Hydroxyacetophenone	C10700		C8H8O2	CC(=O)C1=CC=C(C=C1)O	TXFPEBPIARQUIG-UHFFFAOYSA-N	No	1.4	136.052	0
129818783	glucose pyruvate citrate			C21H24O22	CC(=O)C(=O)OOC(=O)CC(C(C(=O)OOC(=O)C(=O)C)C1(C(C(C(C(O1)CO)O)O)O)O)(C(=O)OOC(=O)C(=O)C)O	VYBZOOGWNBGMIK-BYYZENEBSA-N	No	-3.5	628.076	0
5748293	Cyprodime			C22H29NO3	COC1=CC=CC2=C1C34CCN(C(C2)C3(CCC(=O)C4)OC)CC5CC5	INUCRGMCKDQKNA-CEMLEFRQSA-N	No	2.5	355.215	0
4431756	1-propanesulfonate			C3H7O3S-	CCCS(=O)(=O)[O-]	KCXFHTAICRTXLI-UHFFFAOYSA-M	No	-0.1	123.012	-1
4145413	4-Morpholinopyridine			C9H12N2O	C1COCCN1C2=CC=NC=C2	QJWQYVJVCXMTJP-UHFFFAOYSA-N	No	0.6	164.095	0
123395	EDDS			C10H16N2O8	C(CNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O	VKZRWSNIWNFCIQ-UHFFFAOYSA-N	No	-6.9	292.091	0
5269	splitomicin			C13H10O2	C1CC(=O)OC2=C1C3=CC=CC=C3C=C2	ISFPDBUKMJDAJH-UHFFFAOYSA-N	No	2.9	198.068	0
6857485	abietane			C20H36	CC(C)C1CCC2C(C1)CCC3C2(CCCC3(C)C)C	STIVVCHBLMGYSL-ZYNAIFEFSA-N	No	8.1	276.282	0
301941	2,3-dihydroxy-2-methylbutanoic acid		HMDB0029576	C5H10O4	CC(C(C)(C(=O)O)O)O	AOWPAWLEXIYETE-UHFFFAOYSA-N	No	-0.9	134.058	0
135497803	MIRODENAFIL			C26H37N5O5S	CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC	MIJFNYMSCFYZNY-UHFFFAOYSA-N	No	2.2	531.252	0
10408514	TCS-OX2-29			C23H31N3O3	CC(C)(C)C(C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NCC3=CC=NC=C3	COFVZFLCAOUMJT-OAQYLSRUSA-N	No	3	397.237	0
10296883	Sotrastaurin	D09671		C25H22N6O2	CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65	OAVGBZOFDPFGPJ-UHFFFAOYSA-N	No	2.6	438.18	0
10966681	(S)-2-ACETAMIDO-3-(4-CHLOROPHENYL)PROPANOIC ACID			C11H12ClNO3	CC(=O)NC(CC1=CC=C(C=C1)Cl)C(=O)O	HLORMWAKCPDIPU-JTQLQIEISA-N	No	0.8	241.051	0
10422896	Kinsenoside			C10H16O8	C1C(COC1=O)OC2C(C(C(C(O2)CO)O)O)O	MQEPWBMWFIVRPS-ZGSHZZHUSA-N	No	-2.4	264.085	0
68780	Protiofate	D07216		C12H16O6S	CCCOC(=O)C1=C(C(=C(S1)C(=O)OCCC)O)O	GUFHWUFYAOUKTI-UHFFFAOYSA-N	No	4.2	288.067	0
5712	yc-1			C19H16N2O2	C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)C4=CC=C(O4)CO	OQQVFCKUDYMWGV-UHFFFAOYSA-N	No	3.1	304.121	0
44608229	UNII-0YP1ME85GH			C14H10Br2N2O3	C1COC2=C(N1C(=O)C3=CC(=C(C(=C3)Br)O)Br)C=NC=C2	ZMVGQIIOXCGAFV-UHFFFAOYSA-N	No	2.6	413.904	0
11003703	garcimangosone D			C19H20O9	C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O	CCXXIROIENJKKR-LQDZTQBFSA-N	No	0.7	392.111	0
122850	aromadendrin	C00974	HMDB0030847	C15H12O6	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	PADQINQHPQKXNL-LSDHHAIUSA-N	No	1.8	288.063	0
129917	Erycibelline			C7H13NO2	C1CC(C2C(CC1N2)O)O	GXCZZQGJZNJSBW-UHFFFAOYSA-N	No	-0.7	143.095	0
419490	6-(hydroxymethyl)pyridin-3-ol			C6H7NO2	C1=CC(=NC=C1O)CO	NESFDGDRYVANBC-UHFFFAOYSA-N	No	-0.4	125.048	0
11520939	URANTIDE			C51H66N10O12S2	CC(C)C(C(=O)O)NC(=O)C1CSSC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)N)(C)C	VXLUBANOZQJZFE-QVKHRKAHSA-N	No	-2.7	1074.43	0
9547692	TEI-9647			C27H38O4	CC(CC1CC(=C)C(=O)O1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	SAODSJHDCZTVAT-CZADFQNYSA-N	No	4.8	426.277	0
165536	Aristolone			C15H22O	CC1CCCC2=CC(=O)C3C(C12C)C3(C)C	UGVIZCBJCSXBCJ-JWFUOXDNSA-N	No	3.6	218.167	0
91770	Imazapic			C14H17N3O3	CC1=CN=C(C(=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C	PVSGXWMWNRGTKE-UHFFFAOYSA-N	No	1.6	275.127	0
504	4-imidazolone	C06195	HMDB0004363	C3H4N2O	C1C(=O)NC=N1	CAAMSDWKXXPUJR-UHFFFAOYSA-N	No	-0.8	84.032	0
11499198	ginsenoside Rk1			C42H70O12	CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C	KWDWBAISZWOAHD-MHOSXIPRSA-N	No	5.4	766.487	0
222115	Antazoline mesylate			C18H23N3O3S	CS(=O)(=O)O.C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3	PIEHFGHAWYGNCY-UHFFFAOYSA-N	Yes	NA	361.146	0
153999	Ruboxistaurin			C28H28N4O3	CN(C)CC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O	ZCBUQCWBWNUWSU-SFHVURJKSA-N	No	2.7	468.216	0
291816	3-Phenyl-1H-pyrazole-4-carbaldehyde			C10H8N2O	C1=CC=C(C=C1)C2=C(C=NN2)C=O	OCCFXKQCKSLEII-UHFFFAOYSA-N	No	1.3	172.064	0
6101829	(R)-citalopram			C20H21FN2O	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	WSEQXVZVJXJVFP-HXUWFJFHSA-N	No	3.2	324.164	0
78210211	Icosabutate			C24H38O3	CCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)O	VOGXDRFFBBLZBT-AAQCHOMXSA-N	No	6.8	374.282	0
44717730	ZINC FLUORIDE TETRAHYDRATE			F2H8O4Zn	O.O.O.O.[F-].[F-].[Zn+2]	OEUUYPRXVRBIFO-UHFFFAOYSA-L	Yes	NA	173.968	0
19937448	benzoxazinone			C8H7NO2	C1C2=CC=CC=C2ONC1=O	HQQTZCPKNZVLFF-UHFFFAOYSA-N	No	1.1	149.048	0
15710945	Oxycyte			C10F20	C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)F	VLTXBOGHSBHSAC-UHFFFAOYSA-N	No	7	499.968	0
10637	2066-93-5			C10H6O5S	C1=CC=C2C(=C1)C(=CC(=O)C2=O)S(=O)(=O)O	PZTGRDMCBZUJDL-UHFFFAOYSA-N	No	0	237.994	0
10439877	Pradaxa	D07082		C35H45N7O8S	CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N.CS(=O)(=O)O	XETBXHPXHHOLOE-UHFFFAOYSA-N	Yes	NA	723.305	0
129847317	4-amino-5-methylamino-2,7-difluorofluorescein			C21H14F2N2O5	CNC1=C2C(=CC(=C1O)F)C3(C4=CC=CC=C4C(=O)O3)C5=CC(=C(C(=C5O2)N)O)F	OJZXSRBLVHCUKX-UHFFFAOYSA-N	No	2.9	412.087	0
26423	TCAB		HMDB0032856	C12H6Cl4N2	C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)Cl)Cl)Cl)Cl	SOBGIMQKWDUEPY-UHFFFAOYSA-N	No	6.2	319.926	0
5111791	4-Nitro-o-phenylenediamine	C19384		C6H7N3O2	C1=CC(=C(C=C1[N+](=O)[O-])N)N	RAUWPNXIALNKQM-UHFFFAOYSA-N	No	0.9	153.054	0
697037	N-Pyridin-3-yl-succinamic acid			C9H10N2O3	C1=CC(=CN=C1)NC(=O)CCC(=O)O	CRCDHMGBWOILNF-UHFFFAOYSA-N	No	-0.2	194.069	0
10899	1-CHLOROPROPANE			C3H7Cl	CCCCl	SNMVRZFUUCLYTO-UHFFFAOYSA-N	No	2	78.024	0
2758873	155371-19-0			C6H11F6N2P	CCN1C=C[N+](=C1)C.F[P-](F)(F)(F)(F)F	DPDAKOVGQUGTHH-UHFFFAOYSA-N	Yes	NA	256.056	0
129675027	lead sulfate carbonate			CO7PbS	C1(=O)O[Pb]2(O1)OS(=O)(=O)O2	OLCJHNJJCLXJRL-UHFFFAOYSA-J	No	NA	363.913	0
11329244	CHEMBL195433			C26H35FN4O2S	CC1=C(SC(=N1)NC(=O)NC2CCCCC2CN3CCCC(C3)CC4=CC=C(C=C4)F)C(=O)C	NDZYPHLNJZSQJY-QNWVGRARSA-N	No	5.3	486.246	0
87575	18306-79-1			C7H19NOSi	CCO[Si](C)(C)CCCN	GLISOBUNKGBQCL-UHFFFAOYSA-N	No	NA	161.124	0
165558	Mirtillin			C21H21ClO12	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O.[Cl-]	ZJWIIMLSNZOCBP-BTTVDUMLSA-N	Yes	NA	500.072	0
443654	Peonidin-3-glucoside	C12141	HMDB0013689	C22H23O11+	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	ZZWPMFROUHHAKY-OUUKCGNVSA-O	No	NA	463.124	1
331783	Rocaglamide			C29H31NO7	CN(C)C(=O)C1C(C2(C(C1O)(C3=C(C=C(C=C3O2)OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5	DAPAQENNNINUPW-IDAMAFBJSA-N	No	2.8	505.21	0
348025	NORFRIEDELANE			C29H50	CC1CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C	RKDQOCJIOSRKCA-UHFFFAOYSA-N	No	11.1	398.391	0
94378	Paradol	C10482	HMDB0030801	C17H26O3	CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC	CZNLTCTYLMYLHL-UHFFFAOYSA-N	No	3.8	278.188	0
9796068	4-Iodo-3-nitrobenzamide	D09913		C7H5IN2O3	C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I	MDOJTZQKHMAPBK-UHFFFAOYSA-N	No	1.3	291.934	0
13909684	Chikusetsusaponin iva			C42H66O14	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C	YOSRLTNUOCHBEA-SGVKAIFKSA-N	No	4.3	794.445	0
101335370	alatamine			C41H45NO18	CC(=O)OCC12C(C(C3C(C14C(C(C(=O)C2OC(=O)C)C(O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C	WLMGYTNCKLQIDI-WRLGGFNTSA-N	No	0.8	839.264	0
66921744	hydroxypyrazoline			C3H6N2O	C1C=CNN1O	MCHCJRSWDODVOE-UHFFFAOYSA-N	No	0.1	86.048	0
521106	IPA-3			C20H14O2S2	C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O	RFAXLXKIAKIUDT-UHFFFAOYSA-N	No	5.8	350.044	0
9863341	220619-73-8			C24H32O2	CC(=CC(=O)O)C=CC1CC1(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	BOOOLEGQBVUTKC-NVQSDHBMSA-N	No	7.3	352.24	0
11634458	eribaxaban	D08913		C24H22ClFN4O4	COC1CC(N(C1)C(=O)NC2=CC=C(C=C2)Cl)C(=O)NC3=C(C=C(C=C3)N4C=CC=CC4=O)F	QQBKAVAGLMGMHI-WIYYLYMNSA-N	No	2.9	484.131	0
4322	Fidexaban	D04183		C25H24F2N6O5	CN1CCN=C1C2=CC(=CC=C2)OC3=NC(=C(C(=C3F)N(C)CC(=O)O)F)OC4=C(C=CC(=C4)C(=N)N)O	NPNSVNGQJGRSNR-UHFFFAOYSA-N	No	2.2	526.178	0
9912771	Darexaban			C27H30N4O4	CN1CCCN(CC1)C2=CC=C(C=C2)C(=O)NC3=C(C=CC=C3O)NC(=O)C4=CC=C(C=C4)OC	IJNIQYINMSGIPS-UHFFFAOYSA-N	No	3.5	474.227	0
11641515	Letaxaban	D09923		C22H26ClN3O5S	C1CNC(=O)N(C1)C2CCN(CC2)C(=O)C(CS(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)O	GEHAEMCVKDPMKO-HXUWFJFHSA-N	No	1.9	479.128	0
9826322	Tanogitran			C25H31N7O3	CC(C1=CC2=C(C=C1)N(C(=N2)CNC3=CC=C(C=C3)C(=N)N)C)(C(=O)N4CCCC4)NCC(=O)O	MAOALPSHCIBFJZ-RUZDIDTESA-N	No	-1	477.249	0
12134545	Tubulysin B	C15703		C42H63N5O10S	CCCC(=O)OCN(C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)O)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C	HWCIETDQUHYHGQ-YHVCZDCZSA-N	No	4.2	829.43	0
52948106	Tubulysin B Hydrazide			C52H76N8O10S3	CCC(C)C(C(=O)N(COC(=O)CC(C)C)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)C)CC(C)C(=O)NNC(=O)OCCSSC3=CC=NC=C3)OC(=O)C)C(C)C)NC(=O)C4CCCCN4C	LKKIBSZFPLXREY-LYWCUUMRSA-N	No	8.5	1068.485	0
161120	Ginkgolide C		HMDB0036860	C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-UHFFFAOYSA-N	No	-1.4	440.132	0
118796493	4-Methoxybutyrfentanyl			C24H32N2O2	CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)OC	FNVSEQCPMXWQKG-UHFFFAOYSA-N	No	4.4	380.246	0
74890578	Ibritumomab tiuxetan			C24H35N5O11	CC(CN(CC(CC1=CC=C(C=C1)NC(=O)NC)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	RTQWWZBSTRGEAV-PKHIMPSTSA-N	No	-7.1	569.233	0
9985120	Tiuxetan			C23H30N4O10S	CC(CN(CC(CC1=CC=C(C=C1)N=C=S)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	FZDFGHZZPBUTGP-UHFFFAOYSA-N	No	-4.7	554.168	0
17695	Pentyltriethoxysilane			C11H26O3Si	CCCCC[Si](OCC)(OCC)OCC	FHVAUDREWWXPRW-UHFFFAOYSA-N	No	NA	234.165	0
73948	Carbohydrazide			CH6N4O	C(=O)(NN)NN	XEVRDFDBXJMZFG-UHFFFAOYSA-N	No	-1.6	90.054	0
132528489	Pravalactone			C23H34O6	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)O	OQARDMYXSOFTLN-IBVNNLIHSA-N	No	2.4	406.236	0
14420923	methylamine acetate			C3H9NO2	CC(=O)[O-].C[NH3+]	DDQAGDLHARKUFX-UHFFFAOYSA-N	Yes	NA	91.063	0
6079438	2-Octenedioic acid		HMDB0000341	C8H12O4	C(CCC(=O)O)CC=CC(=O)O	BNTPVRGYUHJFHN-HWKANZROSA-N	No	0.9	172.074	0
9868491	Tafluprost	D06274	HMDB0015704	C25H34F2O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC=C2)(F)F)O)O	WSNODXPBBALQOF-VEJSHDCNSA-N	No	4.5	452.237	0
5311027	Bimatoprost	D02724	HMDB0015041	C25H37NO4	CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O	AQOKCDNYWBIDND-FTOWTWDKSA-N	No	2.8	415.272	0
6442675	Echinatin			C16H14O4	COC1=C(C=CC(=C1)O)C=CC(=O)C2=CC=C(C=C2)O	QJKMIJNRNRLQSS-WEVVVXLNSA-N	No	3	270.089	0
10471670	208987-48-8			C23H21NO	CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43	VCHHHSMPMLNVGS-UHFFFAOYSA-N	No	5.8	327.162	0
10547208	210179-46-7			C25H25NO2	CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)OC	UBMPKJKGUQDHRM-UHFFFAOYSA-N	No	6.3	371.189	0
10045570	103610-04-4			C25H24N2O2	C1COCCN1CCN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54	SZWYXJHTNGJPKU-UHFFFAOYSA-N	No	4.2	384.184	0
129849412	methylenedioxybenzylpiperazine			C12H16N2O2	C1CN(C2C(N1)OCO2)CC3=CC=CC=C3	PCOTVANIQAYJFI-UHFFFAOYSA-N	No	1	220.121	0
11431898	herkinorin			C28H30O8	CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)OC(=O)C4=CC=CC=C4)C)C5=COC=C5	PYDQMXRFUVDCHC-XAGHGKQISA-N	No	4.2	494.194	0
5459260	Lambertianic acid			C20H28O3	CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)O	ZQHJXKYYELWEOK-TZJYRCSTSA-N	No	4.9	316.204	0
10458686	Ac-DNLD-CHO			C20H31N5O10	CC(C)CC(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C	XZGUQURUQBIHMG-XUXIUFHCSA-N	No	-3	501.207	0
10027	1-FLUOROOCTANE			C8H17F	CCCCCCCCF	DHIVLKMGKIZOHF-UHFFFAOYSA-N	No	4.5	132.131	0
25195433	mitoTracker Deep Red 633			C34H36Cl2N2	CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=C3C(C4=CC=CC=C4N3CC5=CC=C(C=C5)CCl)(C)C)C)C.[Cl-]	IRSFLEQGOMAAPU-UHFFFAOYSA-M	Yes	NA	542.226	0
52224389	209414-08-4			C25H25NO	CCCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43	PALJPGHWDUHUPO-UHFFFAOYSA-N	No	6.9	355.194	0
44397540	864445-43-2			C22H25NO2	CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3OC	FFLSJIQJQKDDCM-UHFFFAOYSA-N	No	5	335.189	0
3078772	Methoxatin disodium salt			C14H4N2Na2O8	C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)[O-])C(=O)[O-].[Na+].[Na+]	UFVBOGYDCJNLPM-UHFFFAOYSA-L	Yes	NA	373.976	0
9838389	Nebicapone			C14H11NO5	C1=CC=C(C=C1)CC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]	MRFOLGFFTUGAEB-UHFFFAOYSA-N	No	2.9	273.064	0
9796181	Nepicastat			C14H15F2N3S	C1CC2=C(C=C(C=C2CC1N3C(=CNC3=S)CN)F)F	YZZVIKDAOTXDEB-JTQLQIEISA-N	No	1.4	295.095	0
9840545	170151-24-3			C14H16ClF2N3S	C1CC2=C(C=C(C=C2CC1N3C(=CNC3=S)CN)F)F.Cl	DIPDUAJWNBEVOY-PPHPATTJSA-N	Yes	NA	331.072	0
151928	Menthyl chloroformate			C11H19ClO2	CC1CCC(C(C1)OC(=O)Cl)C(C)C	KIUPCUCGVCGPPA-UHFFFAOYSA-N	No	4.7	218.107	0
472612	Cytosine analogue			C12H17N3O3	C1C(C2(CC2C1N3C=CC(=NC3=O)N)CO)CO	MTUCIFRYYJNIDP-PDBLZVRPSA-N	No	-1.5	251.127	0
148861	59587-09-6			C7H13NO3S	CCOC(=O)C(CS)NC(=O)C	MSMRAGNKRYVTCX-LURJTMIESA-N	No	1.1	191.062	0
57339444	Ipragliflozin L-proline	D10200		C26H30FNO7S	C1CC(NC1)C(=O)O.C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)F	TUVGWWULBZIUBS-FVYIYGEMSA-N	Yes	NA	519.173	0
73602831	GTPL9454			C25H31NO4	CC(=CCOC1=CC=CC2=C1N=C(C=C2OCC=C(C)C)C(=O)OCC=C(C)C)C	APPXFGJVXDYNBO-UHFFFAOYSA-N	No	6.8	409.225	0
73110	rebeccamycin	C19701		C27H21Cl2N3O7	COC1C(OC(C(C1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)CO	QEHOIJJIZXRMAN-QZQSLCQPSA-N	No	2.6	569.076	0
9847991	clopidogrel besylate	D10824		C22H22ClNO5S2	COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.C1=CC=C(C=C1)S(=O)(=O)O	CUZIJKLLBDXNFV-RSAXXLAASA-N	Yes	NA	479.063	0
24746	Tromcardin			C12H17K2MgN3O12	C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)[O-].[Mg+2].[K+].[K+]	WRKJRDZZDHCZPS-UHFFFAOYSA-J	Yes	NA	496.994	0
44259072	Epimedoside			C37H44O17	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O)O)C4=CC=C(C=C4)OC)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O)OC(=O)C	ZRGOVKQDBSFQIU-GMDCUXLFSA-N	No	2.5	760.258	0
5317093	Epimedoside A			C32H38O15	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)O)O)O)O	OGYXOOJUJQIDOX-FVCAYHPDSA-N	No	1.3	662.221	0
13964061	Ikarisoside F			C31H36O14	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O)O)C4=CC=C(C=C4)O)OC5C(C(C(CO5)O)O)O)O)O	ASPIQZXMZNLGRL-NPFMWIEOSA-N	No	1.6	632.211	0
5481982	Baohuoside II			C26H28O10	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O)O)C4=CC=C(C=C4)O)O)O)O	RPLMLWBOUPDPQF-GULSFEPBSA-N	No	3.1	500.168	0
13916054	Sagittatoside A			C33H40O15	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O)O)C4=CC=C(C=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)O)O	COHHGQPQHHUMDG-WVQJJEIESA-N	No	1.9	676.237	0
10146160	Sagittatoside B			C32H38O14	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O)O)C4=CC=C(C=C4)OC)OC5C(C(C(CO5)O)O)O)O)O	BVDGQVAUJNUPGW-JGSSSOFVSA-N	No	1.9	646.226	0
5488822	Baohuoside I			C27H30O10	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O)O)C4=CC=C(C=C4)OC)O)O)O	NGMYNFJANBHLKA-LVKFHIPRSA-N	No	3.5	514.184	0
16047442	KC7f2			C16H16Cl4N2O4S4	C1=CC(=C(C=C1Cl)S(=O)(=O)NCCSSCCNS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl)Cl	REQLACDIZMLXIC-UHFFFAOYSA-N	No	4.7	569.872	0
7986	DIBUTYL SEBACATE	D03782	HMDB0041220	C18H34O4	CCCCOC(=O)CCCCCCCCC(=O)OCCCC	PYGXAGIECVVIOZ-UHFFFAOYSA-N	No	5.3	314.246	0
22253497	butanol water			C4H12O2	CCCCO.O	KTUQUZJOVNIKNZ-UHFFFAOYSA-N	Yes	NA	92.084	0
538433	10,12-Pentacosadiynoic acid			C25H42O2	CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O	ZPUDRBWHCWYMQS-UHFFFAOYSA-N	No	9.4	374.318	0
63002	FEXOFENADINE HYDROCHLORIDE	D00671		C32H40ClNO4	CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O.Cl	RRJFVPUCXDGFJB-UHFFFAOYSA-N	Yes	NA	537.265	0
115087	Diclofenac diethylamine	D07817		C18H22Cl2N2O2	CCNCC.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	ZQVZPANTCLRASL-UHFFFAOYSA-N	Yes	NA	368.106	0
6443918	CPDNA			C17H21ClO2	CC(C)(C=CCCCC(=O)O)C=CC1=CC=C(C=C1)Cl	MDCBZIPHGRGTOZ-QHCYUJHFSA-N	No	5.1	292.123	0
126757	GYKI 53655 hydrochloride			C19H21ClN4O3	CC1CC2=CC3=C(C=C2C(=NN1C(=O)NC)C4=CC=C(C=C4)N)OCO3.Cl	ASLCSBBDVWPSQT-UHFFFAOYSA-N	Yes	NA	388.13	0
5487219	N-Acetyl-gastrin releasing peptide (20-26) ethyl ester			C43H61N13O8	CCNC(CC(C)C)C(=O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C	XBNURIXAUURNDW-QQOSZXOGSA-N	No	1.3	887.477	0
12314995	Mabioside			C12H22O10	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O	OVVGHDNPYGTYIT-ROUHPGRKSA-N	No	-4.2	326.121	0
148121	Pralatrexate	D05589		C23H23N7O5	C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	OGSBUKJUDHAQEA-WMCAAGNKSA-N	No	-0.9	477.176	0
5486180	Ergometrinine			C19H23N3O2	CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	WVVSZNPYNCNODU-PLQHRBFRSA-N	No	1.8	325.179	0
5283094	15R-PGD2			C20H32O5	CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O	BHMBVRSPMRCCGG-DFVNJMEGSA-N	No	2.6	352.225	0
22212907	13258-85-0			C22H30O2	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C=C)C	VFNRBPBEOXXVPX-GCOBIYGJSA-N	No	4.1	326.225	0
5320161	Nigakinone	C17879		C15H10N2O3	COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)O	PGFKZUOYIFDMQJ-UHFFFAOYSA-N	No	2	266.069	0
638215	4,5-DIMETHOXYCANTHIN-6-ONE	C16996		C16H12N2O3	COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC	ATONBUGCNDSBBC-UHFFFAOYSA-N	No	2.3	280.085	0
97176	Canthin-6-one	C09098		C14H8N2O	C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3	ZERVJPYNQLONEK-UHFFFAOYSA-N	No	2.4	220.064	0
14539883	Moracin O		HMDB0040313	C19H18O5	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O	HMTMYIWMPJSCAZ-UHFFFAOYSA-N	No	3.3	326.115	0
14539884	Moracin P		HMDB0040315	C19H18O5	CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O)C	QFUCSEIKNTUPPA-UHFFFAOYSA-N	No	3.3	326.115	0
157143	Mulberrofuran C	C08928		C34H28O9	CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O	WTGKDESIYCVAOP-UNTHUGQZSA-N	No	6	580.173	0
53480956	LysoPE(24:0/0:0)		HMDB0011527	C29H60NO7P	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	OYIDIWMHAJCRKH-MUUNZHRXSA-N	No	6.7	565.411	0
129720018	chloride calcium lactate			C3H5CaClO3	CC(C(=O)[O-])O.[Cl-].[Ca+2]	RTZDNLLFYGABGT-UHFFFAOYSA-L	Yes	NA	163.955	0
156517	Nectandrin B			C20H24O5	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C	GMXMKSFJQLFOSO-JARDSOJUSA-N	No	3.7	344.162	0
73548	Dehydrodiisoeugenol			C20H22O4	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC	ITDOFWOJEDZPCF-UHFFFAOYSA-N	No	4.4	326.152	0
21636106	Myrislignan			C21H26O6	CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC	ULZFTGWWPHYLGI-RBZFPXEDSA-N	No	3.8	374.173	0
200391	1-Phenylcyclohexylamine hydrochloride			C12H18ClN	C1CCC(CC1)(C2=CC=CC=C2)N.Cl	AFQRMCRVQVUGMF-UHFFFAOYSA-N	Yes	NA	211.113	0
11347535	MARIZOMIB	D09640		C15H20ClNO4	CC12C(C(=O)NC1(C(=O)O2)C(C3CCCC=C3)O)CCCl	NGWSFRIPKNWYAO-SHTIJGAHSA-N	No	1.8	313.108	0
5311036	BW 723C86 hydrochloride			C16H19ClN2OS	CC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)N.Cl	PYJBJMIBANAOFJ-UHFFFAOYSA-N	Yes	NA	322.091	0
132528458	Polymyxin B1-1			C56H98N16O13	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN	FXEXITYVYBUEHJ-CTMZAJDNSA-N	No	-2.5	1202.75	0
177923	Penequine hydrochloride			C20H30ClNO2	C1CCC(C1)C(COC2CN3CCC2CC3)(C4=CC=CC=C4)O.Cl	DDTVVMRZNVIVQM-UHFFFAOYSA-N	Yes	NA	351.197	0
49871766	MK-5046			C20H18F6N4O	C1CC1(CC2=CN=C(N2)CC(C3=CC=C(C=C3)N4C=CC=N4)(C(F)(F)F)O)C(F)(F)F	UJINBEQCDMOAHM-SFHVURJKSA-N	No	4.1	444.138	0
3476986	(+/-)-Blebbistatin			C18H16N2O2	CC1=CC2=C(C=C1)N=C3C(C2=O)(CCN3C4=CC=CC=C4)O	LZAXPYOBKSJSEX-UHFFFAOYSA-N	No	2.4	292.121	0
10997	CALCIUM FORMATE	C18586		C2H2CaO4	C(=O)[O-].C(=O)[O-].[Ca+2]	CBOCVOKPQGJKKJ-UHFFFAOYSA-L	Yes	NA	129.958	0
68037237	Norendoxifen		HMDB0060615	C24H25NO2	CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN)C3=CC=CC=C3	YCQBLTPGQSYLHD-VHXPQNKSSA-N	No	5.8	359.189	0
79362	Monooctyl phthalate			C16H22O4	CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O	PKIYFBICNICNGJ-UHFFFAOYSA-N	No	5.3	278.152	0
25223366	UCPH 101			C27H22N2O3	COC1=CC=C(C=C1)C2C(=C(OC3=C2C(=O)CC(C3)C4=CC=CC5=CC=CC=C54)N)C#N	YBMGNDPBARCLFT-UHFFFAOYSA-N	No	4.6	422.163	0
46215971	SCHEMBL562771			C21H18N2O2	CC1C(=C(OC2=C1C(=O)CC(C2)C3=CC=CC4=CC=CC=C43)N)C#N	XZQMHUGTNOOYFX-UHFFFAOYSA-N	No	3.5	330.137	0
11217901	1-(4-Hydroxyphenyl)-5-methylpyridin-2(1H)-one			C12H11NO2	CC1=CN(C(=O)C=C1)C2=CC=C(C=C2)O	NETTXQJYJRFTFS-UHFFFAOYSA-N	No	1.5	201.079	0
129891756	7-hydroxycholestenone			C27H44O2	CC(CCC(=O)C(=C)C)C1CCC2C1(CCC3C2C(CC4C3(CCCC4)C)O)C	NCDRQRHOUGIKNC-SQBJHCQMSA-N	No	7.8	400.334	0
486830	CFLTKRGRQVC			C55H93N19O14S2	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)N)C(=O)O)C(C)C)CCC(=O)N)CCCN=C(N)N)CCCN=C(N)N)CCCCN)C(C)O	JOEHPBQVSCDCHE-BKGQOYFSSA-N	No	-6.2	1307.659	0
17936736	Carbonofluoridic acid			CHFO2	C(=O)(O)F	ABDBNWQRPYOPDF-UHFFFAOYSA-N	No	0.3	63.996	0
13878	Deisopropylatrazine	C06556		C5H8ClN5	CCNC1=NC(=NC(=N1)N)Cl	IVENSCMCQBJAKW-UHFFFAOYSA-N	No	1.1	173.047	0
11215944	UNII-ATA3X920D1			C44H60O4	CC1=C(C(CC(C1)OC(=O)C)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)OC(=O)C)C)C)C	USJBGSPHUDEYGM-ZBUGBIPZSA-N	No	12.2	652.449	0
21772435	Zeaxanthin diacetate			C44H60O4	CC1=C(C(CC(C1)OC(=O)C)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)OC(=O)C)C)C)C	OLFXPGIJEZQMAY-JUBYCYMMSA-N	No	12.1	652.449	0
16760394	Z-DEVD-FMK			C30H41FN4O12	CC(C)C(C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)C(CCC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1	GBJVAVGBSGRRKN-JYEBCORGSA-N	No	0.9	668.271	0
10032582	Z-LEHD-fmk			C32H43FN6O10	CC(C)CC(C(=O)NC(CCC(=O)OC)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC2=CC=CC=C2	YXRKBEPGVHOXSV-QORCZRPOSA-N	No	1.6	690.302	0
53340771	GLPG0187			C29H37N7O5S	CC1=C(N=C(N=C1NCC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)OC)C)N3CCC(CC3)C4=NC5=C(CCCN5)C=C4	CXHCNOMGODVIKB-VWLOTQADSA-N	No	4.5	595.258	0
6070	VERATRAMINE	C10829		C27H39NO2	CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O	MALFODICFSIXPO-KFKQDBFTSA-N	No	4.3	409.298	0
7016054	95753-55-2			C24H20N2O6	C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)O	RZRRJPNDKJOLHI-QFIPXVFZSA-N	No	4.5	432.132	0
25254071	Apitolisib	D10543		C23H30N8O3S	CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)C(C)O	YOVVNQKCSKSHKT-HNNXBMFYSA-N	No	0.2	498.216	0
95724	phenanthren-3-ol		HMDB0059799	C14H10O	C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3)O	NGPOABOEXMDQBT-UHFFFAOYSA-N	No	4	194.073	0
6616	CAMPHENE	C06076	HMDB0059839	C10H16	CC1(C2CCC(C2)C1=C)C	CRPUJAZIXJMDBK-UHFFFAOYSA-N	No	3.3	136.125	0
3035771	Glutathione glycylmethyl ester			C14H23N3O8S	CC(C(=O)SCC(C(=O)NCC(=O)OC)NC(=O)C(CCC(=O)O)N)O	DWWUEEQNZSDZMN-VGMNWLOBSA-N	No	-4.3	393.121	0
11430774	360A			C27H23N5O2+2	C[N+]1=CC(=CC2=CC=CC=C21)NC(=O)C3=NC(=CC=C3)C(=O)NC4=CC5=CC=CC=C5[N+](=C4)C	KPOOEJJPTYXNTN-UHFFFAOYSA-P	No	4	449.185	2
44240142	Gln-1062			C24H25NO4	CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)OC(=O)C5=CC=CC=C5	JKVNJTYHRABHIY-WXVUKLJWSA-N	No	4.1	391.178	0
5684	WAY-100635			C25H34N4O2	COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4	SBPRIAGPYFYCRT-UHFFFAOYSA-N	No	4.2	422.268	0
393901	NSC696862			C10H19N3O4	C1CN(CCN(CCN1)CC(=O)O)CC(=O)O	WBRUPBYQJCBBBL-UHFFFAOYSA-N	No	-5.7	245.138	0
98570	Allocryptopine	C02134		C21H23NO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3	HYBRYAPKQCZIAE-UHFFFAOYSA-N	No	2.9	369.158	0
177014	Corynoline			C21H21NO5	CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O	IQUGPRHKZNCHGC-TYPHKJRUSA-N	No	2.7	367.142	0
22955	Scoulerine	C12326		C19H21NO4	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O	KNWVMRVOBAFFMH-UHFFFAOYSA-N	No	2.6	327.147	0
101616949	1-Phenyl-2-pyrrolizino-1-pentanol			C15H23NO	CCCC(C(C1=CC=CC=C1)O)N2CCCC2	MSYYSRJQHJQEQA-UHFFFAOYSA-N	No	2.9	233.178	0
3029900	3,5-Dimethyl-4-(methylsulfinyl)phenol			C9H12O2S	CC1=CC(=CC(=C1S(=O)C)C)O	ZHBBDQFXEDCQFI-UHFFFAOYSA-N	No	1.4	184.056	0
2298706	Reversan			C26H27N5O2	C1COCCN1CCCNC(=O)C2=C3N=C(C=C(N3N=C2)C4=CC=CC=C4)C5=CC=CC=C5	JTRXWCLQFAZHGP-UHFFFAOYSA-N	No	2.9	441.216	0
10439828	Manassantin B			C41H48O11	CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)OC)OC)O)OC)C	GSWZMFDCPMPHDL-FZBBBUCASA-N	No	6.7	716.32	0
5320053	Neobavaisoflavone			C20H18O4	CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C	OBGPEBYHGIUFBN-UHFFFAOYSA-N	No	4.4	322.121	0
5281255	Isobavachalcone	C08648		C20H20O4	CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C	DUWPGRAKHMEPCM-IZZDOVSWSA-N	No	5.1	324.136	0
25056407	Corylifol A			C25H26O4	CC(=CCCC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C)C	ZBHUUXLHDOUMKM-REZTVBANSA-N	No	6.3	390.183	0
11171056	Bicyclo[4.2.0]octa-1,3,5-trien-3-ylboronic acid			C8H9BO2	B(C1=CC2=C(CC2)C=C1)(O)O	UTCPXUQYTYNXQT-UHFFFAOYSA-N	No	NA	148.07	0
10130016	Methyl 3-cyclopropyl-3-oxopropanoate			C7H10O3	COC(=O)CC(=O)C1CC1	RIJWDPRXCXJDPK-UHFFFAOYSA-N	No	0.4	142.063	0
11027	3-Thujanone		HMDB0041631	C10H16O	CC1C2CC2(CC1=O)C(C)C	USMNOWBWPHYOEA-UHFFFAOYSA-N	No	2.3	152.12	0
3610038	diphenylphosphate			C12H10O4P-	C1=CC=C(C=C1)OP(=O)([O-])OC2=CC=CC=C2	ASMQGLCHMVWBQR-UHFFFAOYSA-M	No	2.2	249.032	-1
10630437	carbonyl oxide			CH2O2	C=[O+][O-]	SBHHFAIXPSFQLT-UHFFFAOYSA-N	No	0.7	46.005	0
482159	Saponin IV			C47H76O17	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(COC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O	YADGZOSBSVGMPD-AINJXWRASA-N	No	1.5	912.508	0
6918427	Aliskiren hemifumarate	D06412		C64H110N6O16	CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.C(=CC(=O)O)C(=O)O	KLRSDBSKUSSCGU-KRQUFFFQSA-N	Yes	NA	1218.798	0
75324	Tetramethyluric acid		HMDB0004328	C9H12N4O3	CN1C2=C(N(C1=O)C)N(C(=O)N(C2=O)C)C	QGDOQULISIQFHQ-UHFFFAOYSA-N	No	-0.2	224.091	0
100016	Zebularine			C9H12N2O5	C1=CN(C(=O)N=C1)C2C(C(C(O2)CO)O)O	RPQZTTQVRYEKCR-WCTZXXKLSA-N	No	-1.5	228.075	0
8906	Dodecyl methacrylate			C16H30O2	CCCCCCCCCCCCOC(=O)C(=C)C	GMSCBRSQMRDRCD-UHFFFAOYSA-N	No	7.2	254.225	0
11964	Naepaine			C14H22N2O2	CCCCCNCCOC(=O)C1=CC=C(C=C1)N	UYXHCVFXDBNRQW-UHFFFAOYSA-N	No	3.1	250.168	0
152467	N-Acetyl-S-allyl-L-cysteine			C8H13NO3S	CC(=O)NC(CSCC=C)C(=O)O	LKRAEHUDIUJBSF-ZETCQYMHSA-N	No	0.5	203.062	0
9793905	S-allyl-L-cysteine	C16759		C6H11NO2S	C=CCSCC(C(=O)O)N	ZFAHNWWNDFHPOH-YFKPBYRVSA-N	No	-2.1	161.051	0
5280537	Moupinamide	C02717	HMDB0029365	C18H19NO4	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O	NPNNKDMSXVRADT-WEVVVXLNSA-N	No	2.1	313.131	0
71655	Moroxydine	D07250		C6H13N5O	C1COCCN1C(=N)N=C(N)N	KJHOZAZQWVKILO-UHFFFAOYSA-N	No	-1.6	171.112	0
76621	Moroxydine hydrochloride			C6H14ClN5O	C1COCCN1C(=N)N=C(N)N.Cl	FXYZDFSNBBOHTA-UHFFFAOYSA-N	Yes	NA	207.089	0
3025942	MT-20			C20H35NO3	CCCCCCCCCCCCN1C(=O)C(=C(C1(C)O)C)C(=O)C	SSOJRPSBFFTXMD-UHFFFAOYSA-N	No	4.9	337.262	0
11343087	CPT-4			C38H37N5O10	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)N(C)CCN(C)C(=O)OCC6=C(N(C7=C6C(=O)C(=CC7=O)OC)C)C	FCMWHMGLJUAZEN-LHEWISCISA-N	No	2.1	723.254	0
1554210	CFTRinh 172			C18H10F3NO3S2	C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)F	JIMHYXZZCWVCMI-RIYZIHGNSA-N	No	4.9	409.005	0
53481497	19-Hydroxydeoxycorticosterone		HMDB0012612	C21H30O4	CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34CO	LFISWQXWWGJHBL-RJPFGDFGSA-N	No	1.7	346.214	0
165694	Legumin			C21H21Cl3Na2O6	CC1=C(C=CC(=C1)Cl)OCCCC(=O)[O-].C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)[O-].[Na+].[Na+]	NEKNNCABDXGBEN-UHFFFAOYSA-L	Yes	NA	520.02	0
15953870	KU-60019			C30H33N3O5S	CC1CN(CC(O1)C)CC(=O)NC2=CC3=C(C=C2)SC4=C(C=CC=C4C3)C5=CC(=O)C=C(O5)N6CCOCC6	SCELLOWTHJGVIC-BGYRXZFFSA-N	No	3.5	547.214	0
5360373	bleomycin		HMDB0014435	C55H84N17O21S3+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O	OYVAGSVQBOHSSS-WXFSZRTFSA-O	No	-7.5	1414.519	1
5283640	24-Methylenelophenol		"HMDB0006846;HMDB0033495"	C29H48O	CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(=C)C(C)C)C)C)O	RSMKYRDCCSNYFM-AAGDOFLISA-N	No	8.8	412.371	0
57224339	cholesterol carbonate			C28H46O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)O)C)C	HSZZZVBVEHMHKY-JDTILAPWSA-N	No	9.2	430.345	0
16211421	TALC			H2Mg3O12Si4	O.O=[Mg].O=[Mg].O=[Mg].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O	FPAFDBFIGPHWGO-UHFFFAOYSA-N	Yes	NA	377.817	0
46907872	PGPC			C29H56NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O	CDZVJFRXJAUXPP-AREMUKBSSA-N	No	5.9	609.364	0
11446311	Copper, compd. with manganese (1:1)			CuMn	[Mn].[Cu]	HPDFFVBPXCTEDN-UHFFFAOYSA-N	Yes	NA	117.868	0
11398092	VX-765	D10416		C24H33ClN4O6	CCOC1C(CC(=O)O1)NC(=O)C2CCCN2C(=O)C(C(C)(C)C)NC(=O)C3=CC(=C(C=C3)N)Cl	SJDDOCKBXFJEJB-MOKWFATOSA-N	No	2.3	508.209	0
132523251	28,28,30-Trihydroxylupeol			C30H50O4	CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(CC5)C(=C)CO)C(O)O)C)C)C	GMRWENPTRPNANH-FZFNOLFKSA-N	No	6.5	474.371	0
92785	Taraxerone			C30H48O	CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C	DBCAVZSSFGIHQZ-YLAYQGCQSA-N	No	9	424.371	0
16854	1-(3,4-Dichlorophenyl)urea			C7H6Cl2N2O	C1=CC(=C(C=C1NC(=O)N)Cl)Cl	CYESCLHCWJKRKM-UHFFFAOYSA-N	No	2.6	203.986	0
11980094	MD bacitracin			C81H117N17O23S	CCC(C)C(C1=NC(CS1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCN)C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)O)N.C1=CC=C(C(=C1)C(=O)OCOC(=O)C2=CC=CC=C2O)O	POMORUSPLDFVEK-PHXAWWDYSA-N	Yes	NA	1727.823	0
11980095	Salicylic acid, methylene ester			C15H12O6	C1=CC=C(C(=C1)C(=O)OCOC(=O)C2=CC=CC=C2O)O	JAPKSVAKWPKFRI-UHFFFAOYSA-N	No	3.9	288.063	0
10184665	Vilanterol	D09696		C24H33Cl2NO5	C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl	DAFYYTQWSAWIGS-DEOSSOPVSA-N	No	3.8	485.174	0
135431341	5472-41-3			C5H5N5O	C1=NNC2=NC(=O)NC(=C21)N	KTQYLKORCCNJTQ-UHFFFAOYSA-N	No	-1.7	151.049	0
129896709	ARA290			C52H86N16O20	CC(C)CC(C(=C)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1	IDVJFHMUFXQANY-SJPCSGTBSA-N	No	-6.6	1254.62	0
5356112	3-(8,11,14-Pentadecatrienyl)phenol		HMDB0033862	C21H30O	C=CCC=CCC=CCCCCCCCC1=CC(=CC=C1)O	JOLVYUIAMRUBRK-AOSYACOCSA-N	No	7.6	298.23	0
129674041	lysine pyruvate			C9H16N2O5	CC(=O)C(=O)OOC(=O)C(CCCCN)N	IYSPVWBYIMXLBK-UHFFFAOYSA-N	No	-0.7	232.106	0
135473474	SMR000127376			C40H68ClN20O5+	CCC(C)C(C(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)CN4C=C(N=N4)CCC[NH+]=C(N)N)NCCOCCOCCOCC#C)N5C=C(N=N5)CCC[NH+]=C(N)N.[Cl-]	GKUQMXOLYJOABU-QPBJJKLLSA-O	Yes	NA	943.537	1
5487413	Myricetin 3-O-glucuronide			C21H18O14	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	MBWOCQLTCWTIJE-ZUGPOPFOSA-N	No	0.3	494.07	0
166630	Lithium oxide			Li2O	[Li+].[Li+].[O-2]	FUJCRWPEOMXPAD-UHFFFAOYSA-N	Yes	NA	30.027	0
23046786	amino ethyl methacrylate			C6H11NO2	CCOC(=O)C(=CN)C	ZUBMZHJPTYYMRG-SNAWJCMRSA-N	No	1	129.079	0
75540	2-Methoxybenzamide			C8H9NO2	COC1=CC=CC=C1C(=O)N	MNWSGMTUGXNYHJ-UHFFFAOYSA-N	No	0.8	151.063	0
16760403	Diminutol			C19H26N6OS	CC(C)C(CO)NC1=NC2=C(C(=N1)SC3=CC=CC(=C3)N)N=CN2C(C)C	NLQYQPZBKDUXKS-HNNXBMFYSA-N	No	3.5	386.189	0
7010497	7431-89-2			C7H16N2O2	CNC(CCCCN)C(=O)O	OLYPWXRMOFUVGH-LURJTMIESA-N	No	-2.7	160.121	0
484333	I 152			C9H16N2O3S2	CC(=O)NC(CS)C(=O)NCCSC(=O)C	PCFWUYJHCYCQKP-QMMMGPOBSA-N	No	-0.4	264.06	0
503023	5-fluorodeoxyuridine triphosphate	C21751		C9H14FN2O14P3	C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	YQOCUTDPKPPQGA-RRKCRQDMSA-N	No	-5	485.964	0
4096542	Lacto-N-fucopentaose V			C32H55NO25	CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)O)O)O	TVVLIFCVJJSLBL-UHFFFAOYSA-N	No	-9.3	853.306	0
9897590	UNII-L81Z62MUL2			C37H52N12O14	CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC(=O)O)N	NAXHRWJOLGQQHO-NWIIOLSNSA-N	No	-6.6	888.373	0
75780	Phoratoxon			C7H17O3PS2	CCOP(=O)(OCC)SCSCC	FMXFZNGITFNSAG-UHFFFAOYSA-N	No	2.1	244.036	0
66242	Nitrogen pentoxide			N2O5	[N+](=O)([O-])O[N+](=O)[O-]	ZWWCURLKEXEFQT-UHFFFAOYSA-N	No	0.7	107.981	0
188318	1,4,7-Triazacyclononane			C6H15N3	C1CNCCNCCN1	ITWBWJFEJCHKSN-UHFFFAOYSA-N	No	-1.9	129.127	0
11026	Titanium tetraisopropanolate			C12H28O4Ti	CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]	VXUYXOFXAQZZMF-UHFFFAOYSA-N	Yes	NA	284.147	0
3260420	isopropoxide			C3H7O-	CC(C)[O-]	OGHBATFHNDZKSO-UHFFFAOYSA-N	No	1.5	59.05	-1
10549329	MMP-3 Inhibitor VIII			C20H26N2O5S	CC(C)CC(C(=O)NO)N(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)OC	VKUYLANQOAKALN-UHFFFAOYSA-N	No	3.1	406.156	0
93045	Harpagide			C15H24O10	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUWSHXDEJOOIND-YYDKPPGPSA-N	No	-3.3	364.137	0
137207	Cyclooctyne			C8H12	C1CCCC#CCC1	ZPWOOKQUDFIEIX-UHFFFAOYSA-N	No	3.2	108.094	0
11672431	Telmisartan / Amlodipine			C53H55ClN6O7	CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC6=CC=CC=C6N5C)C.CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	ZYGCKBKUMLQZNC-UHFFFAOYSA-N	Yes	NA	922.382	0
11226090	Taranabant	D09009		C27H25ClF3N3O2	CC(C(CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)C(F)(F)F	QLYKJCMUNUWAGO-GAJHUEQPSA-N	No	6.5	515.159	0
9966	4-(Trifluoromethyl)benzoic acid			C8H5F3O2	C1=CC(=CC=C1C(=O)O)C(F)(F)F	SWKPKONEIZGROQ-UHFFFAOYSA-N	No	3.1	190.024	0
16135625	Rimiducid			C78H98N4O20	CCC(C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCCC2C(=O)OC(CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCCNC(=O)COC5=CC=CC(=C5)C(CCC6=CC(=C(C=C6)OC)OC)OC(=O)C7CCCCN7C(=O)C(CC)C8=CC(=C(C(=C8)OC)OC)OC	GQLCLPLEEOUJQC-ZTQDTCGGSA-N	No	11.9	1410.677	0
5460439	Rapamycin - Sirolimus		HMDB0015015	C51H79NO13	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC	QFJCIRLUMZQUOT-SWBOGZMGSA-N	No	6	913.555	0
46195007	KNK437			C13H11NO4	C1CN(C(=O)C1=CC2=CC3=C(C=C2)OCO3)C=O	LZGGUFLRKIMBDQ-BJMVGYQFSA-N	No	1.5	245.069	0
440159	thiomorpholine-3-carboxylic acid	C03901	HMDB0059611	C5H9NO2S	C1CSCC(N1)C(=O)O	JOKIQGQOKXGHDV-UHFFFAOYSA-N	No	-2.4	147.035	0
10887808	Ganglioside GQ1b			C106H182N6O55	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)OC7(CC(C(C(O7)C(C(CO)OC8(CC(C(C(O8)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	LRUVGSYWSFDCIT-VQDJAOHXSA-N	No	-3.4	2420.166	0
8515	129-56-6			C14H8N2O	C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O	ACPOUJIDANTYHO-UHFFFAOYSA-N	No	2.7	220.064	0
161619	Syringopicroside			C24H30O11	CC1C2C(CC1=O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OCCC4=CC=C(C=C4)O	VBXLWOOOZVFVNF-MUNFHUKUSA-N	No	-0.1	494.179	0
24864553	Lotamilast			C26H24N4O5	CNC1=NC2=CC(=C(C=C2C(=N1)C3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)C(=O)OC)OC)OC	BBTFKAOFCSOZMB-UHFFFAOYSA-N	No	4.2	472.175	0
16016585	CDN1163			C20H20N2O2	CC1=NC2=C(C=CC=C2NC(=O)C3=CC=C(C=C3)OC(C)C)C=C1	GVGVYDCVFBGALZ-UHFFFAOYSA-N	No	4.2	320.152	0
135635149	CHEMBL3601760			C12H9N3O5S	C1=CC(=C(C=C1N=CC2=C(NC(=S)NC2=O)O)O)C(=O)O	CXOSELRDIHPYAU-UHFFFAOYSA-N	No	0.7	307.026	0
73416	EVOXINE	C10670		C18H21NO6	CC(C)(C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O	FGANMDNHTVJAHL-UHFFFAOYSA-N	No	2.2	347.137	0
28982	Of-2498			C17H25ClN2O3	CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC[NH+](C)C)C)C.[Cl-]	NPPSHVLQTXRBHF-UHFFFAOYSA-N	Yes	NA	340.155	0
44572330	3,5-dimethoxy-2,7-phenanthrenediol		HMDB0031612	C16H14O4	COC1=C2C(=CC(=C1)O)C=CC3=CC(=C(C=C32)OC)O	YKFWCNBTQYCJQV-UHFFFAOYSA-N	No	3.7	270.089	0
7792	3,7-Dimethyl-1-octanol		HMDB0035411	C10H22O	CC(C)CCCC(C)CCO	PRNCMAKCNVRZFX-UHFFFAOYSA-N	No	3.6	158.167	0
231084	Testosterone isocaproate	C14663		C25H38O3	CC(C)CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	PPYHLSBUTAPNGT-BKWLFHPQSA-N	No	5.5	386.282	0
155143	Testosterone decanoate	"C14607;D08573"		C29H46O3	CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	LBERVHLCXUMDOT-MPZZESAYSA-N	No	8	442.345	0
23116322	KW-2478			C30H42N2O9	CCC1=C(C=C(C(=C1CC(=O)N(CCOC)CCOC)C(=O)C2=CC(=C(C=C2)OCCN3CCOCC3)OC)O)O	VFUXSYAXEKYYMB-UHFFFAOYSA-N	No	2.6	574.289	0
78158	Iodophenol blue			C19H10I4O5S	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I)O)I	RXNYILISXGUYFG-UHFFFAOYSA-N	No	5.6	857.643	0
21286229	3-amino-propanal		HMDB0062210	C3H8NO+	C(C[NH3+])C=O	PCXDJQZLDDHMGX-UHFFFAOYSA-O	No	-1.3	74.061	1
122690	Astragaloside A			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-XZFBGSIGSA-N	No	1.3	784.461	0
49843471	Setipiprant	D10326		C24H19FN2O3	C1CN(CC2=C1N(C3=C2C=C(C=C3)F)CC(=O)O)C(=O)C4=CC=CC5=CC=CC=C54	IHAXLPDVOWLUOS-UHFFFAOYSA-N	No	4.1	402.138	0
56832738	Henagliflozin			C22H24ClFO7	CCOC1=C(C=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl)F	HYTPDMFFHVZBOR-VNXMGFANSA-N	No	1.8	454.119	0
4712630	7-Fluoro-2,1,3-benzoxadiazole-4-sulfonate			C6H2FN2O4S-	C1=C(C2=NON=C2C(=C1)S(=O)(=O)[O-])F	BXHVBQRYTWNRSK-UHFFFAOYSA-M	No	-0.1	216.972	-1
169563	2-hydroxy-2-phenylacetaldehyde			C8H8O2	C1=CC=C(C=C1)C(C=O)O	JCISRQNKHZNVHJ-UHFFFAOYSA-N	No	0.8	136.052	0
5393133	Calcein Blue			C15H15NO7	CC1=CC(=O)OC2=C1C=CC(=C2CN(CC(=O)O)CC(=O)O)O	RJPSHDMGSVVHFA-UHFFFAOYSA-N	No	-1.8	321.085	0
129689774	fructose-borate			C6H9BO9	B12OC3(C(C(C(OC3(O1)O2)(CO)O)O)O)O	IQIURCUHQYTOJY-NEEWWZBLSA-N	No	NA	236.034	0
10219527	s-nitroso-d-cysteine			C3H6N2O3S	C(C(C(=O)O)N)SN=O	XOWVFANEOZMPKG-UWTATZPHSA-N	No	-3.4	150.01	0
54674134	GSK872			C19H17N3O2S2	CC(C)S(=O)(=O)C1=CC2=C(C=CN=C2C=C1)NC3=CC4=C(C=C3)SC=N4	ZCDBTQNFAPKACC-UHFFFAOYSA-N	No	4.2	383.076	0
37817	Antipain			C27H44N10O6	CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O	SDNYTAYICBFYFH-TUFLPTIASA-N	No	-2.7	604.345	0
91810664	Cibinetide			C51H84N16O21	CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C1CCC(=O)N1	WZTIQQBMSJTRBR-WYKNNRPVSA-N	No	-7.7	1256.6	0
9862210	icosasphingosine			C20H41NO2	CCCCCCCCCCCCCCCC=CC(C(CO)N)O	HTJSZHKGNMXZJN-YIVRLKKSSA-N	No	6.4	327.314	0
6436110	trans-Dithiadene hydrochloride			C17H20ClNS2	CN(C)CCC=C1C2=C(SCC3=CC=CC=C31)SC=C2.Cl	KTFGSVWWMYCIJB-TWNLEINFSA-N	Yes	NA	337.073	0
115366	Clopidogrel bisulfate	D00769		C16H18ClNO6S2	COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.OS(=O)(=O)O	FDEODCTUSIWGLK-RSAXXLAASA-N	Yes	NA	419.026	0
2802462	mn-64			C18H16O2	CC(C)C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	PYTOHIUBXSJKQH-UHFFFAOYSA-N	No	4.7	264.115	0
61126	VERBENOL		HMDB0036129	C10H16O	CC1=CC(C2CC1C2(C)C)O	WONIGEXYPVIKFS-UHFFFAOYSA-N	No	1.6	152.12	0
86840	Myrtenic acid	C11940		C10H14O2	CC1(C2CC=C(C1C2)C(=O)O)C	XPHVDOXZJRTIMV-UHFFFAOYSA-N	No	2.2	166.099	0
194564	bis(methylthio)gliotoxin			C15H20N2O4S2	CN1C(=O)C2(CC3=CC=CC(C3N2C(=O)C1(CO)SC)O)SC	OVBAGMZLGLXSBN-UOVKNHIHSA-N	No	0.1	356.086	0
4657	4-Methoxyphenethylamine			C9H13NO	COC1=CC=C(C=C1)CCN	LTPVSOCPYWDIFU-UHFFFAOYSA-N	No	1.6	151.1	0
200155	645-58-9			C9H14ClNO	COC1=CC=C(C=C1)CCN.Cl	KSMJZTHNZYCQPE-UHFFFAOYSA-N	Yes	NA	187.076	0
12803	704-01-8			C10H16N2	CN(C)C1=CC=CC=C1N(C)C	CJVYYDCBKKKIPD-UHFFFAOYSA-N	No	2.2	164.131	0
15406515	2-(Quinolin-3-yl)acetamide			C11H10N2O	C1=CC=C2C(=C1)C=C(C=N2)CC(=O)N	YBHVIOULDBGUBC-UHFFFAOYSA-N	No	1	186.079	0
9936438	SCHEMBL491214			C14H23N3O8	CC1(CN(CCN(C1)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	JWIPKGQZSWEHGQ-UHFFFAOYSA-N	No	-8.1	361.149	0
68844	Brinzolamide	"C07760;D00652"	HMDB0015325	C12H21N3O5S3	CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC	HCRKCZRJWPKOAR-JTQLQIEISA-N	No	-0.3	383.064	0
12302768	CERIN			C30H50O2	CC1C(=O)C(CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O	DSEKYWAQQVUQTP-SZHLLIECSA-N	No	9.2	442.381	0
483499	IQP-0528			C20H24N2O3	CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3CC3)C(C)C)C	UCOAKFIVSAVHLC-UHFFFAOYSA-N	No	3.4	340.179	0
5354238	Dehydrozingerone	C17840	HMDB0133439	C11H12O3	CC(=O)C=CC1=CC(=C(C=C1)O)OC	AFWKBSMFXWNGRE-ONEGZZNKSA-N	No	1.7	192.079	0
120710	Periplocymarin			C30H46O8	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O	XRWQBDJPMXRDOQ-UHFFFAOYSA-N	No	1.2	534.319	0
1152206	D-Kynurenine			C10H12N2O3	C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N	YGPSJZOEDVAXAB-MRVPVSSYSA-N	No	-2.2	208.085	0
4961254	4H-thieno[3,2-b]pyrrole-5-carboxylic acid			C7H5NO2S	C1=CSC2=C1NC(=C2)C(=O)O	PMHDSACGRKBACK-UHFFFAOYSA-N	No	1.7	167.004	0
4440	naratriptan	"C07792;D08255"	HMDB0015087	C17H25N3O2S	CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C	AMKVXSZCKVJAGH-UHFFFAOYSA-N	No	2	335.167	0
136845636	Natura			C27H24N2O9	CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)N2C3=CC=CC=C3C(=C2O)C4=C5C=CC=CC5=NC4=O	MVURJDYNRSJCRJ-ZCIWVVNKSA-N	No	2.2	520.148	0
121846	Chromanol 293B	C13820		C15H20N2O4S	CCS(=O)(=O)N(C)C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O	HVSJHHXUORMCGK-UONOGXRCSA-N	No	0.9	324.114	0
11965767	AZD8797			C19H25N5OS2	CC(C)CC(CO)NC1=NC(=NC2=C1SC(=N2)N)SC(C)C3=CC=CC=C3	ZMQSLMZOWVGBSM-GXTWGEPZSA-N	No	4.8	403.15	0
10195250	Bentamapimod			C25H23N5O2S	C1COCCN1CC2=CC=C(C=C2)COC3=NC=CC(=N3)C(C#N)C4=NC5=CC=CC=C5S4	XCPPIJCBCWUBNT-UHFFFAOYSA-N	No	3.3	457.157	0
74166	2-Propylquinoline			C12H13N	CCCC1=NC2=CC=CC=C2C=C1	IZXJPGLOYYDHRM-UHFFFAOYSA-N	No	3.4	171.105	0
6950344	3-aminophthalate			C8H5NO4-2	C1=CC(=C(C(=C1)N)C(=O)[O-])C(=O)[O-]	WGLQHUKCXBXUDV-UHFFFAOYSA-L	No	2.1	179.022	-2
90643431	Avycaz			C29H33N9O13S3	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N	LVFGWOQWXQLVRO-XJDKXYGGSA-N	Yes	NA	811.136	0
5460590	ammoniumyl			H3N+	[NH3+]	FXDYOSCCLBVICI-UHFFFAOYSA-N	No	-0.7	17.027	1
97214	Eupatorin			C18H16O7	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O	KLAOKWJLUQKWIF-UHFFFAOYSA-N	No	2.9	344.09	0
5962587	triacetylresveratrol			C20H18O6	CC(=O)OC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC(=O)C)OC(=O)C	PDAYUJSOJIMKIS-SNAWJCMRSA-N	No	3.4	354.11	0
10123265	(p-SCN-Bn)-dota			C24H33N5O8S	C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O	UDOPJKHABYSVIX-UHFFFAOYSA-N	No	-7.2	551.205	0
16376	4-Nitro-1H-pyrazole			C3H3N3O2	C1=C(C=NN1)[N+](=O)[O-]	XORHNJQEWQGXCN-UHFFFAOYSA-N	No	0.6	113.023	0
11610	1-HEPTENE			C7H14	CCCCCC=C	ZGEGCLOFRBLKSE-UHFFFAOYSA-N	No	4	98.11	0
13438850	benzofuroindole			C14H9NO	C1=CC=C2C(=C1)C3=C(O2)C=CC4=C3NC=C4	TYBGSZGTQQIASN-UHFFFAOYSA-N	No	3.8	207.068	0
7409	1-Phenylethanol	C07112	HMDB0032619	C8H10O	CC(C1=CC=CC=C1)O	WAPNOHKVXSQRPX-UHFFFAOYSA-N	No	1.4	122.073	0
3050404	Policresulen			C23H24O12S3	CC1=CC(=C(C=C1CC2=CC(=C(C(=C2C)CC3=CC(=C(C=C3C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O	ACZKMKGNTMOPBD-UHFFFAOYSA-N	No	3.7	588.043	0
176167	Enzastaurin			C32H29N5O2	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7	AXRCEOKUDYDWLF-UHFFFAOYSA-N	No	3.7	515.232	0
40621976	UNII-65K8P7K1J3			C14H9ClF3NO3	C1CC1C#CC2(C3=CC(=C(C=C3NC(=O)O2)O)Cl)C(F)(F)F	GZMDZAYFVCXHFM-ZDUSSCGKSA-N	No	3.7	331.022	0
44290317	CHEMBL437430			C64H85N13O18S2	CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C6CCCN6C(=O)C(C(C)O)NC(=O)C(CCC(=O)O)N	HFNHAPQMXICKCF-FDMLFMOBSA-N	No	-4.5	1387.558	0
9828911	Anamorelin			C31H42N6O3	CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC(C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N	VQPFSIRUEPQQPP-MXBOTTGLSA-N	No	2.8	546.332	0
16072155	Anamorelin hydrochloride	D08856		C31H43ClN6O3	CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC(C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N.Cl	VFYAEUWJFGTGGO-GHTUPXNNSA-N	Yes	NA	582.309	0
104798	STRONTIUM ION	C13884	HMDB0003642	Sr+2	[Sr+2]	PWYYWQHXAPXYMF-UHFFFAOYSA-N	No	NA	87.906	2
10725530	Ethyl 2,3-dicyanopropanoate			C7H8N2O2	CCOC(=O)C(CC#N)C#N	NPZOLWMDTPEVEI-UHFFFAOYSA-N	No	0.1	152.059	0
121931	xymedon			C8H12N2O2	CC1=CC(=NC(=O)N1CCO)C	JLKVZOMORMUTDG-UHFFFAOYSA-N	No	-0.5	168.09	0
15411619	thiotriazolin			C9H16N4O3S	CC1=NC(=NN1)SCC(=O)O.C1COCCN1	MSYQJZMDTZWNQZ-UHFFFAOYSA-N	Yes	NA	260.094	0
12009	1-METHYLURACIL			C5H6N2O2	CN1C=CC(=O)NC1=O	XBCXJKGHPABGSD-UHFFFAOYSA-N	No	-1.2	126.043	0
5275741	Cenicriviroc			C41H52N4O4S	CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C	PNDKCRDVVKJPKG-JJNGWGCYSA-N	No	7.5	696.371	0
130437	Glutapyrone			C19H24N2Na2O9	CCOC(=O)C1=C(NC(=C(C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)OCC)C)C.[Na+].[Na+]	PCVRFKNYANFYRA-IDMXKUIJSA-L	Yes	NA	470.128	0
5282079	Mycolactone	C12151		C44H70O9	CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC=CC(=CC(C(CC(C)O)O)O)C)C)C)C(C)CC(=CC(C)C(CC(C)O)O)C)C	WKTLNJXZVDLRTJ-QRRXZRELSA-N	No	8.7	742.502	0
12315075	Rotundic acid			C30H48O5	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O	YLHQFGOOMKJFLP-LTFXOGOQSA-N	No	5.3	488.35	0
54580480	20(R)-Ginsenoside Rh2			C36H62O8	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C	CKUVNOCSBYYHIS-SUEBGMEDSA-N	No	5.6	622.444	0
53340666	1316214-52-4	D10661		C24H27N5O3	C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO	QGZYDVAGYRLSKP-UHFFFAOYSA-N	No	3.4	433.211	0
159408	Nitanium			H3NTi	N.[Ti]	UIMGJWSPQNXYNK-UHFFFAOYSA-N	Yes	NA	64.974	0
129672680	2-amino-7-phosphonovaleric acid			C5H12NO5P	CCCC(C(=O)OP(=O)(O)O)N	HOGKKBZODIIVPQ-UHFFFAOYSA-N	No	-3.4	197.045	0
67960134	G007-LK			C25H16ClN7O3S	CS(=O)(=O)C1=CN=C(C=C1)C2=NN=C(N2C3=CC=CC=C3Cl)C=CC4=NN=C(O4)C5=CC=C(C=C5)C#N	HIWVLHPKZNBSBE-OUKQBFOZSA-N	No	3.1	529.072	0
18618148	Nonulosonate		HMDB0029955	C9H18O9	C(C(C(C1C(C(C(C(O1)(CO)O)O)O)O)O)O)O	USEZWDIVUDJKCA-UHFFFAOYSA-N	No	-4.1	270.095	0
70678967	Legionaminic acid			C9H18N2O6	CC(C(C1C(C(CC(O1)(C(=O)O)O)O)N)N)O	ZFZFJUIKYIVPNP-OWTNSLFHSA-N	No	-5.2	250.116	0
70678926	Leg5Ac7Ac			C13H21N2O8-	CC(C(C1C(C(CC(O1)(C(=O)[O-])O)O)NC(=O)C)NC(=O)C)O	ZJOSXOOPEBJBMC-DAJNMGJPSA-M	No	-2.3	333.13	-1
101137651	Pseudaminic acid			C9H18N2O6	CC(C(C1C(C(CC(O1)(C(=O)O)O)O)N)N)O	ZFZFJUIKYIVPNP-YXGHPGITSA-N	No	-5.2	250.116	0
23249466	6-MeO-BDE-47			C13H8Br4O2	COC1=CC(=CC(=C1OC2=C(C=C(C=C2)Br)Br)Br)Br	ASWWOOJPWUMGBW-UHFFFAOYSA-N	No	6.2	515.722	0
103500	51598-96-0			C6H9NS2	CSC=CCCN=C=S	RYSPJKHYSHFYEB-UHFFFAOYSA-N	No	2.9	159.018	0
129628715	glutamate acetylcholine			C19H39N3O8	CC(=O)OCC[N+](C)(C)C.CC(=O)OCC[N+](C)(C)C.C(CC(=O)[O-])C(C(=O)[O-])N	QECCPJFWTJFGRA-VYFHOAEYSA-L	Yes	NA	437.274	0
9871420	remogliflozin etabonate	D10055		C26H38N2O9	CCOC(=O)OCC1C(C(C(C(O1)OC2=NN(C(=C2CC3=CC=C(C=C3)OC(C)C)C)C(C)C)O)O)O	UAOCLDQAQNNEAX-ABMICEGHSA-N	No	3	522.258	0
5481224	Guaijaverin			C20H18O11	C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	PZZRDJXEMZMZFD-IEGSVRCHSA-N	No	0.4	434.085	0
9855343	Elisidepsin			C75H124N14O16	CCC(C)CCC(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NC(C(C)CC)C(=O)NC2C(OC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)C)CC3=CC=CC=C3)C(C)C)C	ZNVCPJPCKSJWDH-UCTDCHLSSA-N	No	7.4	1476.932	0
637429	Calebin-A		HMDB0040134	C21H20O7	COC1=C(C=CC(=C1)C=CC(=O)COC(=O)C=CC2=CC(=C(C=C2)O)OC)O	UYEWRTKHKAVRDI-ASVGJQBISA-N	No	3.3	384.121	0
73201	Pinostrobin	C16419		C16H14O4	COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O	ORJDDOBAOGKRJV-AWEZNQCLSA-N	No	3.1	270.089	0
5282817	Jacaric acid			C18H30O2	CCCCCC=CC=CC=CCCCCCCC(=O)O	DQGMPXYVZZCNDQ-KDQYYBQISA-N	No	6.7	278.225	0
51347808	CHEMBL3234342			C8H17NO2	CC[N+](C)(C)CCCC(=O)[O-]	ISMYCKWHOZKHNJ-UHFFFAOYSA-N	No	1.1	159.126	0
24748204	MK-5108			C22H21ClFN3O3S	C1CC(CCC1OC2=C(C(=CC=C2)Cl)F)(CC3=NC(=CC=C3)NC4=NC=CS4)C(=O)O	LCVIRAZGMYMNNT-UHFFFAOYSA-N	No	5.4	461.098	0
95350	Pantoylaurine			C8H17NO6S	CC(C)(CO)C(C(=O)NCCS(=O)(=O)O)O	IZRUXXTXKZAGQQ-UHFFFAOYSA-N	No	-1.7	255.078	0
70690607	Alisol A 23-acetate			C32H52O6	CC(CC(C(C(C)(C)O)O)OC(=O)C)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O	KRZLECBBHPYBFK-JSWHPQHOSA-N	No	4.4	532.376	0
82105	Phenanthren-4-ol		HMDB0059800	C14H10O	C1=CC=C2C(=C1)C=CC3=C2C(=CC=C3)O	SIMYIUXARJLHEA-UHFFFAOYSA-N	No	4.1	194.073	0
12328896	EtDi			C46H48Cl2N8	C1=CC=C(C=C1)C2=C3C=C(C=CC3=C4C=CC(=CC4=[N+]2CCCNCCNCCC[N+]5=C6C=C(C=CC6=C7C=CC(=CC7=C5C8=CC=CC=C8)N)N)N)N.[Cl-].[Cl-]	BGWLYQZDNFIFRX-UHFFFAOYSA-N	Yes	NA	782.338	0
3083568	Lupane			C30H52	CC(C)C1CCC2(C1C3CCC4C5(CCCC(C5CCC4(C3(CC2)C)C)(C)C)C)C	NKMDIWKRKQFYPH-DONWXUBYSA-N	No	11.5	412.407	0
13001737	Norhydrocodone			C17H19NO3	COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(=O)CC5)C=C1	JGORUXKMRLIJSV-UHFFFAOYSA-N	No	1.7	285.136	0
25052023	Esaxerenone	D10892		C22H21F3N2O4S	CC1=C(N(C=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C)CCO)C3=CC=CC=C3C(F)(F)F	NOSNHVJANRODGR-UHFFFAOYSA-N	No	2.9	466.117	0
53993480	dihydronicotinamide			C6H8N2O	C1C(C=CC=N1)C(=O)N	KGLZWCCDTHHPLO-UHFFFAOYSA-N	No	-1.2	124.064	0
10334137	Dp44mT			C14H15N5S	CN(C)C(=S)NN=C(C1=CC=CC=N1)C2=CC=CC=N2	XOBIGRNRXCAMJQ-UHFFFAOYSA-N	No	2.2	285.105	0
70267	2-(Aminomethyl)phenol			C7H9NO	C1=CC=C(C(=C1)CN)O	KPRZOPQOBJRYSW-UHFFFAOYSA-N	No	0.5	123.068	0
14803	SODIUM PEROXIDE			Na2O2	[O-][O-].[Na+].[Na+]	PFUVRDFDKPNGAV-UHFFFAOYSA-N	Yes	NA	77.969	0
2060829	2-(3-methylphenoxy)aniline			C13H13NO	CC1=CC(=CC=C1)OC2=CC=CC=C2N	FIOLZDYDNLDKJZ-UHFFFAOYSA-N	No	2.8	199.1	0
129627896	difluorodeoxyuridine			C9H10F2N2O5	C1C(C(OC1N2C(=C(C(=O)NC2=O)F)F)CO)O	UTTULGRFBPONAA-VPENINKCSA-N	No	-0.7	264.056	0
174626	Lactosucrose			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)O)O	FVVCFHXLWDDRHG-UPLOTWCNSA-N	No	-5.8	504.169	0
91144	Farrerol		HMDB0130571	C17H16O5	CC1=C(C2=C(C(=C1O)C)OC(CC2=O)C3=CC=C(C=C3)O)O	DYHOLQACRGJEHX-UHFFFAOYSA-N	No	3.1	300.1	0
6442994	Forsythoside F			C34H44O19	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O	XPLMUADTACCMDJ-UVQMCPPLSA-N	No	-2	756.248	0
5281642	6-Hydroxyluteolin	C10072	HMDB0036632	C15H10O7	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O	VYAKIUWQLHRZGK-UHFFFAOYSA-N	No	1	302.043	0
5320181	Batatifolin		HMDB0130318	C16H12O7	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O)O	OZVBXGBZPZBKJO-UHFFFAOYSA-N	No	2.3	316.058	0
13991590	Salvianolic acid C			C26H20O10	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O	GCJWPRRNLSHTRY-VURDRKPISA-N	No	4.1	492.106	0
177015	Acetylcorynoline			C23H23NO6	CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3	PUHCFWFODBLSAP-WWNPGLIZSA-N	No	3.3	409.153	0
92012255	trans-Coumaroyltartronic acid		HMDB0032956	C12H10O7	C1=CC(=CC=C1C=CC(=O)OC(C(=O)O)C(=O)O)O	RWROLZXFRYSDLG-ZZXKWVIFSA-N	No	1.2	266.043	0
56949327	MAFODOTIN	D10339		C49H76N6O11	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)CCCCCN3C(=O)C=CC3=O	ORFNVPGICPYLJV-YTVPMEHESA-N	No	4.6	924.557	0
9554700	UC32			C15H21ClN2O2S	CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C=NOC(C)(C)C	RCXQHLSNKCYCLP-RQZCQDPDSA-N	No	4.6	328.101	0
5320863	Reynoutrin			C20H18O11	C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	PZZRDJXEMZMZFD-DUYPVGENSA-N	No	0.4	434.085	0
216306	Alagebrium chloride	D03206		C13H14ClNOS	CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)C.[Cl-]	MKOMESMZHZNBIZ-UHFFFAOYSA-M	Yes	NA	267.048	0
132059	137403-12-4			C20H21N5O3S	CS(=O)(=O)NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC4=C(C=C3)NC=C4CCN	HKXMQLISPYELRD-UHFFFAOYSA-N	No	2.2	411.137	0
160436	Serotonin hydrochloride			C10H13ClN2O	C1=CC2=C(C=C1O)C(=CN2)CCN.Cl	MDIGAZPGKJFIAH-UHFFFAOYSA-N	Yes	NA	212.072	0
160088	Reactive Red 84			C26H19BrN4Na2O9S3	CC1=C(C=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)C(=C)Br)N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]	QTUYUTJUQCCNBJ-UHFFFAOYSA-L	Yes	NA	751.929	0
129848261	ferrous carbamoyl glycine			C3H4FeN2O3	C(=[Fe])(C(=O)O)NC(=O)N	YBECCRLLVRJMLO-UHFFFAOYSA-N	No	NA	171.957	0
137240751	N-(deoxyguanosin-8-yl)-2-amino-9h-pyrido[2,3-b]indole			C21H22N8O4	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)N=C2N4C(C=CC5=C4NC6=CC=CC=C56)N)CO)O	LSDCUGQSJNSIPB-MCBWDKPDSA-N	No	0.3	450.176	0
114812	N-Acetyl-S-(2-cyanoethyl)-L-cysteine			C8H12N2O3S	CC(=O)NC(CSCCC#N)C(=O)O	VDKVYEUEJCNDHM-ZETCQYMHSA-N	No	-0.5	216.057	0
2737005	N-Amino-D-proline			C5H10N2O2	C1CC(N(C1)N)C(=O)O	OUCUOMVLTQBZCY-SCSAIBSYSA-N	No	-2.1	130.074	0
12315507	Shionone	C17966		C30H50O	CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)C)C)C)C	HXPXUNQUXCHJLL-LZQQOHPBSA-N	No	10	426.386	0
101341	Friedelanol			C30H52O	CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O	XCDQFROEGGNAER-VYFOYESCSA-N	No	10.1	428.402	0
5748601	Quercetin 7-rhamnoside			C21H20O11	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O	QPHXPNUXTNHJOF-XNFUJFQVSA-N	No	0.9	448.101	0
5281653	Methylswertianin	C10083		C15H12O6	COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O	PUECEVJMPDNNHT-UHFFFAOYSA-N	No	2.7	288.063	0
10143	Isocorydine	C09549	HMDB0030184	C20H23NO4	CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC	QELDJEKNFOQJOY-ZDUSSCGKSA-N	No	2.6	341.163	0
10465291	1,2-Ethanediamine, N-[2-(phenylthio)ethyl]-			C10H16N2S	C1=CC=C(C=C1)SCCNCCN	CCJWSPZKRUOYDU-UHFFFAOYSA-N	No	1.1	196.103	0
23626877	T-5224			C29H27NO8	C1CCC(C1)OC2=CC(=C(C=C2)C(=O)C3=CC(=C(C=C3)OCC4=CC5=C(C=C4)C(=O)NO5)CCC(=O)O)O	DALCQQSLNPLQFZ-UHFFFAOYSA-N	No	5.1	517.174	0
5320092	Neoisoliquiritigenin			C21H22O9	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	XQWFHGOIUZFQPJ-LXGDFETPSA-N	No	1.7	418.126	0
92761	Haemanthamine			C17H19NO4	COC1CC2C3(C=C1)C(CN2CC4=CC5=C(C=C34)OCO5)O	YGPRSGKVLATIHT-YWPKFBPKSA-N	No	1.3	301.131	0
290811	Amberline			C18H21NO5	COC1CC2C3(C=C1)C(CN2CC4=C(C5=C(C=C34)OCO5)OC)O	QAHZAHIPKNLGAS-MUPGEQOCSA-N	No	1.2	331.142	0
73410	Solasonine			C45H73NO16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	QCTMYNGDIBTNSK-LFRCBARCSA-N	No	1.1	883.493	0
152239	5-amino-2,5-dioxopentanoate			C5H6NO4-	C(CC(=O)N)C(=O)C(=O)[O-]	COJBGNAUUSNXHX-UHFFFAOYSA-M	No	-0.9	144.03	-1
5491	AC1L1KGK			C18H20O4	COC1=CC(=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC	JDBCWSHYEQUBLW-UHFFFAOYSA-N	No	4.1	300.136	0
9895468	Nelivaptan			C30H32ClN3O8S	CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O	NJXZWIIMWNEOGJ-WEWKHQNJSA-N	No	3.4	629.16	0
13964934	methyl GA4			C20H26O5	CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)OC)OC2=O)O	XBDTWBSMNXMGIJ-ZTVWUKKDSA-N	No	2	346.178	0
72722316	Chlorbipram			C27H26ClN3O4	COC1=C(C=C(C=C1)CN2C(=O)C=CC(=N2)NCCOC3=CC=CC=C3OC)C4=CC(=CC=C4)Cl	ZMKVNEGSOKFNDH-UHFFFAOYSA-N	No	4.6	491.161	0
6708573	Oleanolic acid acetate			C32H50O4	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C	RIXNFYQZWDGQAE-JMGFFJFSSA-N	No	8.1	498.371	0
4181439	5'-Hydroxyphenyl Carvedilol		HMDB0013948	C24H26N2O5	COC1=C(C=C(C=C1)O)OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	PVUVZUBTCLBJMT-UHFFFAOYSA-N	No	3.8	422.184	0
5289418	su5402			C17H16N2O3	CC1=CNC(=C1CCC(=O)O)C=C2C3=CC=CC=C3NC2=O	JNDVEAXZWJIOKB-JYRVWZFOSA-N	No	1.8	296.116	0
130611	kifunensine			C8H12N2O6	C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O	OIURYJWYVIAOCW-PQMKYFCFSA-N	No	-2.8	232.07	0
51072189	1036991-24-8			C13H21BN2O2	B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)N(C)C	KSAMKARQFVLMFC-UHFFFAOYSA-N	No	NA	248.17	0
78358496	Oligomycin			C45H74O11	CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	MNULEGDCPYONBU-DJRUDOHVSA-N	No	7.1	790.523	0
6436908	N-oleoyl glycine		HMDB0013631	C20H37NO3	CCCCCCCCC=CCCCCCCCC(=O)NCC(=O)O	HPFXACZRFJDURI-KTKRTIGZSA-N	No	6.6	339.277	0
56841826	ACE protocol 1			C63H76Cl2N3O26P	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.C1CNP(=O)(OC1)N(CCCl)CCCl	UDIODXADSSQKTM-GUHNCMMLSA-N	Yes	NA	1391.383	0
102203604	neuronostatin			C64H110N20O16	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)N)N	FOBROQPAHZFJIA-UZSBMYCGSA-N	No	-3.7	1414.841	0
5377267	Isositsirikine			C21H26N2O3	CC=C1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34	RGXKJLTVROJBKZ-QLKAYGNNSA-N	No	1.8	354.194	0
20761503	Telapristone			C29H37NO4	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C(=O)COC)O)C5=CC=C(C=C5)N(C)C	BHERMCLNVOVDPU-DQFOBABISA-N	No	2.8	463.272	0
9806190	Telapristone acetate	D09972		C31H39NO5	CC(=O)OC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)C(=O)COC	JVBGZFRPTRKSBB-MJBQOYBXSA-N	No	3.4	505.283	0
5492929	jc-1			C25H27Cl4IN4	CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl.[I-]	FYNNIUVBDKICAX-UHFFFAOYSA-M	Yes	NA	652.001	0
90247	Luminogren			C18H10N2O	C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=CC5=C4C3=CC=C5	NZBSAAMEZYOGBA-UHFFFAOYSA-N	No	4	270.079	0
10569	ABIETIC ACID	C06087		C20H30O2	CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C	RSWGJHLUYNHPMX-ONCXSQPRSA-N	No	4.8	302.225	0
9817511	3-Bodipy-propanoic Acid			C14H15BF2N2O2	[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)O)C)C)(F)F	BJDJEJIINKBPHY-UHFFFAOYSA-N	No	NA	292.119	0
6778	DIPHENYL PHTHALATE			C20H14O4	C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3	DWNAQMUDCDVSLT-UHFFFAOYSA-N	No	4.5	318.089	0
25230470	Montbretin A			C53H64O33	CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O	FHVDXUPJFGRQLV-OWPXYNISSA-N	No	-4.1	1228.333	0
69432	BRN 3384903			C13H11Cl2NO2S	CN(C1=CC=C(C=C1)Cl)S(=O)(=O)C2=CC=C(C=C2)Cl	UXBUOQYOERKCRY-UHFFFAOYSA-N	No	3.9	314.989	0
11778214	NFAT-133			C17H24O3	CC1=CC(=C(C=C1)C(C)C(C(C)C(=O)C)O)C=CCO	FTTQBBNJVTYJPS-AATRIKPKSA-N	No	2.2	276.173	0
7937	2,6-Dimethylpyridine		HMDB0032972	C7H9N	CC1=NC(=CC=C1)C	OISVCGZHLKNMSJ-UHFFFAOYSA-N	No	1.7	107.073	0
3681	BATYL ALCOHOL	C13858		C21H44O3	CCCCCCCCCCCCCCCCCCOCC(CO)O	OGBUMNBNEWYMNJ-UHFFFAOYSA-N	No	7.6	344.329	0
12470263	2-(1H-indazol-3-yl)acetic acid			C9H8N2O2	C1=CC2=C(NN=C2C=C1)CC(=O)O	JEEDFPVACIKHEU-UHFFFAOYSA-N	No	1.1	176.059	0
2724170	D-Homoserine			C4H9NO3	C(CO)C(C(=O)O)N	UKAUYVFTDYCKQA-GSVOUGTGSA-N	No	-4.4	119.058	0
3050408	Toltrazuril sulfone			C18H14F3N3O6S	CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F	VBUNOIXRZNJNAD-UHFFFAOYSA-N	No	3.1	457.056	0
20345508	Propanetricarboxylic acid			C6H8O6	CCC(C(=O)O)(C(=O)O)C(=O)O	CEGRHPCDLKAHJD-UHFFFAOYSA-N	No	0	176.032	0
135514618	Ganciclovir triphosphate			C9H16N5O13P3	C1=NC2=C(N1COC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N	OBABDJMYPMAQEP-UHFFFAOYSA-N	No	-5.8	494.996	0
5462190	1,2-Dihydroxy-5-(methylthio)pent-1-en-3-one	C15606	HMDB0012134	C6H10O3S	CSCCC(=O)C(=CO)O	CILXJJLQPTUUSS-XQRVVYSFSA-N	No	0.8	162.035	0
155948	Atractylenolide III	C17887		C15H20O3	CC1=C2CC3C(=C)CCCC3(CC2(OC1=O)O)C	FBMORZZOJSDNRQ-GLQYFDAESA-N	No	2.1	248.141	0
67148730	pyranoquinoline			C12H9NO	C1C=CC2=C(O1)C=CC3=C2N=CC=C3	HGFMFKSDOFFKRV-UHFFFAOYSA-N	No	2.5	183.068	0
11957655	3-alpha,21-Dihydroxy-5-alpha-pregnan-20-one			C21H34O3	CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O	CYKYBWRSLLXBOW-CSFFQSOUSA-N	No	4.2	334.251	0
21074442	sulfonyl butane			C4H8O2S	CCCC=S(=O)=O	PWMBTSYLQGOKSL-UHFFFAOYSA-N	No	0	120.025	0
3052775	Rasagiline mesylate	D02562		C13H17NO3S	CS(=O)(=O)O.C#CCNC1CCC2=CC=CC=C12	JDBJJCWRXSVHOQ-UTONKHPSSA-N	Yes	NA	267.093	0
21679042	Deoxyandrographolide			C20H30O4	CC1=C(C2(CCC(C(C2CC1)(C)CO)O)C)CCC3=CCOC3=O	DAXSYTVXDSOSIE-HNJRGHQBSA-N	No	2.9	334.214	0
447371	CHEMBL120708			C25H26FN5O3	CCCCN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3F)NC(=N2)CC4=CC=C(C=C4)NC(=O)C	JHSHXKJSPVHPCJ-UHFFFAOYSA-N	No	3.6	463.202	0
1069686	315703-52-7			C19H18N4OS	CCOC1=CC=C(C=C1)NC2=NC(=CS2)C3=C(N=C4N3C=CC=C4)C	ROYXIPOUVGDTAO-UHFFFAOYSA-N	No	5.1	350.12	0
127757	Ro-32-0432			C28H28N4O2	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5CC(CCN5C6=CC=CC=C64)CN(C)C	FXGHOAZJQNLNFD-KRWDZBQOSA-N	No	3.4	452.221	0
25551	3-Nitroquinoline			C9H6N2O2	C1=CC=C2C(=C1)C=C(C=N2)[N+](=O)[O-]	ZXVRNZRQQRBDLX-UHFFFAOYSA-N	No	2	174.043	0
9549169	Isoforskolin			C22H34O7	CC(=O)OC1C2C(CCC(C2(C3(C(=O)CC(OC3(C1O)C)(C)C=C)O)C)O)(C)C	CLOQVZCSBYBUPB-KGGHGJDLSA-N	No	1	410.23	0
129869008	2-cyclopropylimino-3-methyl-1,3-thiazoline hydrochloride			C7H11ClN2S	CN1C=CSC1=NC2CC2.Cl	VBFYOBPTWILEPV-UHFFFAOYSA-N	Yes	NA	190.033	0
16655129	4-(4-Aminophenoxy)-N-methylpicolinamide			C13H13N3O2	CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)N	RXZZBPYPZLAEFC-UHFFFAOYSA-N	No	1.3	243.101	0
151202	3-O-Acetyloleanolic acid			C32H50O4	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C	RIXNFYQZWDGQAE-DFHVBEEKSA-N	No	8.1	498.371	0
114834	3H-Phenoxazin-3-one			C12H7NO2	C1=CC=C2C(=C1)N=C3C=CC(=O)C=C3O2	UOMHBFAJZRZNQD-UHFFFAOYSA-N	No	1.5	197.048	0
14605136	Blepharin		HMDB0029344	C14H17NO8	C1=CC=C2C(=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O	PYQSUTLVBSTCSK-UHFFFAOYSA-N	No	-1.3	327.095	0
58114415	DIBOA-Glc		HMDB0033734	C14H17NO9	C1=CC=C2C(=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O	OUSLYTBGQGKTME-UHFFFAOYSA-N	No	-1.6	343.09	0
134827623	His-Phe-Arg-Trp-Pro-Gly-Pro			C44H57N13O8	C1CC(N(C1)C(=O)CNC(=O)C2CCCN2C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CN=CN6)N)C(=O)O	VIXTWWWGMUAXCN-VCAFKBFISA-N	No	-2.4	895.445	0
25058083	Jerantinine B			C22H26N2O5	CCC12CC(=C3C4(C1N(CC4)CC5C2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC	BECBFSXLBJGONE-DIMUUIPOSA-N	No	2.1	398.184	0
135566032	Olanzapine pamoate	D06623		C40H38N4O7S	CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O.O	ZIMCQJVMPKQQPB-UHFFFAOYSA-N	Yes	NA	718.246	0
44448831	MRS-2500			C13H18IN5O8P2	CNC1=NC(=NC2=C1N=CN2C3CC(C4(C3C4)COP(=O)(O)O)OP(=O)(O)O)I	NMVWLEUONAKGCD-SMWKGLLFSA-N	No	-1.8	560.968	0
121596018	Isoflavone glycoside			C21H20O10	C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O	ZWSNUPOSLDAWJS-QNDFHXLGSA-N	No	0.3	432.106	0
13889022	Rivularin			C18H16O7	COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O	IYMNRCWUEDWTPE-UHFFFAOYSA-N	No	2.9	344.09	0
2734164	1-hexyl-3-methylimidazolium			C10H19N2+	CCCCCCN1C=C[N+](=C1)C	RVEJOWGVUQQIIZ-UHFFFAOYSA-N	No	2.4	167.155	1
2734175	304680-35-1			C10H19F6N2P	CCCCCCN1C=C[N+](=C1)C.F[P-](F)(F)(F)(F)F	YPWSSSRXUOQNMQ-UHFFFAOYSA-N	Yes	NA	312.119	0
60605	ORBIFLOXACIN	D08299		C19H20F3N3O3	CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F	QIPQASLPWJVQMH-DTORHVGOSA-N	No	0.9	395.146	0
117769	Heptadecenoic acid			C17H32O2	CCCCCCCCCCCCCCC=CC(=O)O	GEHPRJRWZDWFBJ-UHFFFAOYSA-N	No	7.5	268.24	0
15983184	Puquitinib			C17H15N7	C1CC1NC2=NC(=NC3=C2NC=N3)NC4=CC5=C(C=C4)N=CC=C5	QUTFBURLXCODBH-UHFFFAOYSA-N	No	3.1	317.139	0
135390884	UNII-Z4NA6BNF2L			C19H23N7O6S2	CS(=O)(=O)O.CS(=O)(=O)O.C1CC1NC2=NC(=NC3=C2NC=N3)NC4=CC5=C(C=C4)N=CC=C5	XWHARLVGMNPKNZ-UHFFFAOYSA-N	Yes	NA	509.115	0
65985	Iobitridol	D01181		C20H28I3N3O9	CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)C(CO)CO)I)C(=O)N(C)CC(CO)O)I	YLPBXIKWXNRACS-UHFFFAOYSA-N	No	-3	834.896	0
3081616	dipyrido[3,2-a:2',3'-c]phenazine			C18H10N4	C1=CC=C2C(=C1)N=C3C4=C(C5=C(C3=N2)C=CC=N5)N=CC=C4	BVQAWSJMUYMNQN-UHFFFAOYSA-N	No	3.2	282.091	0
14828	ferrous sulfide			FeS	S=[Fe]	MBMLMWLHJBBADN-UHFFFAOYSA-N	No	NA	87.907	0
129849048	phenylalanine formate			C10H11NO4	C1=CC=C(C=C1)CC(C(=O)OOC=O)N	NBWCQBHNXKSEIN-UHFFFAOYSA-N	No	1.3	209.069	0
56843415	Miravirsen			C151H185N49O83P14S14	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3C4C(OC3(CO4)COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6C7C(OC6(CO7)CO)N8C=CC(=NC8=O)N)N9C=CC(=NC9=O)N)N1C=NC2=C1N=CN=C2N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC12COC(C1OP(=S)(O)OCC13COC(C1OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC4=C1N=CN=C4N)OP(=S)(O)OCC14COC(C1OP(=S)(O)OCC1C(CC(O1)N1C=NC5=C1N=CN=C5N)OP(=S)(O)OCC15COC(C1OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC16COC(C1OP(=S)(O)OCC17COC(C1O)C(O7)N1C=CC(=NC1=O)N)C(O6)N1C=CC(=NC1=O)N)C(O5)N1C=CC(=NC1=O)N)C(O4)N1C=CC(=NC1=O)N)C(O3)N1C=C(C(=O)NC1=O)C)C(O2)N1C=NC2=C1N=C(NC2=O)N	OSOOBMBDIGGTCP-UHFFFAOYSA-N	No	-12.2	4894.421	0
100313	Malabaricone C		HMDB0005798	C21H26O5	C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O	HCOZRFYGIFMIEX-UHFFFAOYSA-N	No	5.7	358.178	0
25113755	Resveratrol-3-O-sulfate		HMDB0041772	C14H12O6S	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OS(=O)(=O)O)O)O	DULQFFCIVGYOFH-OWOJBTEDSA-N	No	2.5	308.035	0
5282474	EPROSARTAN MESYLATE	D02082		C24H28N2O7S2	CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O.CS(=O)(=O)O	DJSLTDBPKHORNY-XMMWENQYSA-N	Yes	NA	520.134	0
10348973	Relugolix	D10888		C29H27F2N7O5S	CN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)NC(=O)NOC	AOMXMOCNKJTRQP-UHFFFAOYSA-N	No	3.2	623.176	0
72282	Fustin			C15H12O6	C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O	FNUPUYFWZXZMIE-GJZGRUSLSA-N	No	1.3	288.063	0
51037431	Spautin-1			C15H11F2N3	C1=CC(=CC=C1CNC2=NC=NC3=C2C=C(C=C3)F)F	AWIVHRPYFSSVOG-UHFFFAOYSA-N	No	3.6	271.092	0
114835	3-(Methylseleno)alanine			C4H9NO2Se	C[Se]CC(C(=O)O)N	XDSSPSLGNGIIHP-UHFFFAOYSA-N	No	NA	182.98	0
15342932	phenylalanine methoxyethyl ester			C12H17NO3	COCCOC(=O)C(CC1=CC=CC=C1)N	ZPNFSDRHMJNRBM-NSHDSACASA-N	No	1	223.121	0
88184126	d-alanine d-leucine			C9H20N2O4	CC(C)CC(C(=O)O)N.CC(C(=O)O)N	AUXMWYRZQPIXCC-BHXHKMGBSA-N	Yes	NA	220.142	0
71306415	Revinty Ellipta			C51H62Cl2F3NO11S	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)F)C)F.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl	IVFHIIPWLILHCX-KVXXQBCDSA-N	Yes	NA	1023.337	0
5311268	Galnon			C40H46N4O6	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46	IKNOZZKXIDSTRN-PXLJZGITSA-N	No	6.5	678.342	0
3638243	Zinquin ethyl ester			C21H22N2O5S	CCOC(=O)COC1=CC(=C2C(=C1)C=CC(=N2)C)NS(=O)(=O)C3=CC=C(C=C3)C	KCASTCXJTDRDFT-UHFFFAOYSA-N	No	3.7	414.125	0
53330936	SELEPRESSIN			C46H73N13O11S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)N)C(=O)N3CCCC3C(=O)NC(CCCNC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCCC(=O)N	JCVQBJTWWDYUFQ-MRUTUVJXSA-N	No	-2.5	1047.499	0
93465	Imazaquin ammonium			C17H20N4O3	CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C.N	VJBCNMFKFZIXHC-UHFFFAOYSA-N	Yes	NA	328.154	0
53887649	Pentadecenoic acid, (Z)-			C15H28O2	CCCCCCCCCCCCC=CC(=O)O	HOGWBMWOBRRKCD-UHFFFAOYSA-N	No	6.5	240.209	0
101615877	dichlorofluorescein diacetate			C24H14Cl2O7	CC(=O)OC1=C(C2=C(C=C1)C3(C4=C(O2)C(=C(C=C4)OC(=O)C)Cl)C5=CC=CC=C5C(=O)O3)Cl	ISQNSAUDJAOTFD-UHFFFAOYSA-N	No	4.9	484.012	0
11173789	5,6-Dihydroxythalidomide			C13H10N2O6	C1CC(=O)NC(=O)C1N2C(=O)C3=CC(=C(C=C3C2=O)O)O	JBCNYDFXFUMCRO-UHFFFAOYSA-N	No	-0.4	290.054	0
102270643	PRI-1906			C29H44O3	CC(C=CC(=CC(C)(C)O)C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	VXBJYHAUZAZEHF-SJSYYROFSA-N	No	5.4	440.329	0
102270644	PRI-1907			C31H48O3	CCC(CC)(C=C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	IOTNYYDIALSUGR-GHYJROICSA-N	No	6.4	468.36	0
24765037	Pexmetinib			C31H33FN6O3	CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NCC3=C(C=CC(=C3)F)OC4=CC5=C(C=C4)N(N=C5)CCO	LNMRSSIMGCDUTP-UHFFFAOYSA-N	No	5.3	556.26	0
11213558	841290-80-0			C22H23FN6O5	CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C	NHHQJBCNYHBUSI-UHFFFAOYSA-N	No	3.1	470.171	0
11782	2,3-DIMETHYLBENZOIC ACID			C9H10O2	CC1=CC=CC(=C1C)C(=O)O	RIZUCYSQUWMQLX-UHFFFAOYSA-N	No	2.8	150.068	0
87534488	dihydroxylysinonorleucine			C18H37N5O8	CCCCC(C(=O)O)N(NC(CCC(CN)O)C(=O)O)NC(CCC(CN)O)C(=O)O	ZCGMEDNXACWKIR-MRLBHPIUSA-N	No	-8.1	451.264	0
124011	5,5'-Dihydroxylysinonorleucine			C12H25N3O6	C(CC(C(=O)O)N)C(CNCC(CCC(C(=O)O)N)O)O	COYAOJMPFAKKAM-RJQCTPFPSA-N	No	-7.2	307.174	0
135564529	2'3'-Cgamp	C20640		C20H24N10O13P2	C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C6N=CN=C7N)O)OP(=O)(O1)O)O)O	XRILCFTWUCUKJR-INFSMZHSSA-N	No	-5.9	674.1	0
448014	AR-A014418			C12H12N4O4S	COC1=CC=C(C=C1)CNC(=O)NC2=NC=C(S2)[N+](=O)[O-]	YAEMHJKFIIIULI-UHFFFAOYSA-N	No	2.6	308.058	0
5281699	Tamarixetin	C10188		C16H12O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	FPLMIPQZHHQWHN-UHFFFAOYSA-N	No	1.9	316.058	0
57406853	RG7112			C38H48Cl2N4O4S	CCOC1=C(C=CC(=C1)C(C)(C)C)C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)C4=CC=C(C=C4)Cl)(C)C5=CC=C(C=C5)Cl	QBGKPEROWUKSBK-QPPIDDCLSA-N	No	7.3	726.277	0
10022508	562823-84-1			C15H12BIO3	B(C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)I)(O)O	BYMGWCQXSPGCMW-XCVCLJGOSA-N	No	NA	377.992	0
66266	3254-89-5	D01318		C21H28ClNO	C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O.Cl	AVZIYZHXZAYGJS-UHFFFAOYSA-N	Yes	NA	345.186	0
86098104	morin-5'-sulfonic acid			C14H11NOS	C#CCN(C1=CC=CC=C1)C(=O)C2=CC=CS2	IEYFQXRAJFBTTO-UHFFFAOYSA-N	No	3.1	241.056	0
15439	1,9-DECADIENE			C10H18	C=CCCCCCCC=C	NLDGJRWPPOSWLC-UHFFFAOYSA-N	No	5.1	138.141	0
13603	1-Methylpiperidin-2-one			C6H11NO	CN1CCCCC1=O	GGYVTHJIUNGKFZ-UHFFFAOYSA-N	No	-0.2	113.084	0
12974	METHACRYLIC ANHYDRIDE			C8H10O3	CC(=C)C(=O)OC(=O)C(=C)C	DCUFMVPCXCSVNP-UHFFFAOYSA-N	No	1.8	154.063	0
3693427	SULFAQUINOXALINE SODIUM			C14H11N4NaO2S	C1=CC=C2C(=C1)N=CC(=N2)[N-]S(=O)(=O)C3=CC=C(C=C3)N.[Na+]	WXUQBKOBXREBBX-UHFFFAOYSA-N	Yes	NA	322.05	0
17840571	trihydroxyflavone			C15H10O5	C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3O)O)O	QLHSZVGLSUHUOI-UHFFFAOYSA-N	No	2.9	270.053	0
24180719	PLX-4720			C17H14ClF2N3O3S	CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)Cl)F	YZDJQTHVDDOVHR-UHFFFAOYSA-N	No	3.3	413.041	0
68120	2,2'-Bithiophene			C8H6S2	C1=CSC(=C1)C2=CC=CS2	OHZAHWOAMVVGEL-UHFFFAOYSA-N	No	3	165.991	0
12084958	Chamaechromone			C30H22O10	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(C3=COC4=CC(=CC(=C4C3=O)O)O)C(=O)C5=C(C=C(C=C5O)O)O)O	KLKLIUIRQAMTAJ-UHFFFAOYSA-N	No	4.9	542.121	0
5320060	Neochamaejasmin A			C30H22O10	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O	RNQBLQALVMHBKH-OIWKEWRZSA-N	No	4.6	542.121	0
21636084	Neochamaejasmin B			C30H22O10	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O	RNQBLQALVMHBKH-JQYHKRKISA-N	No	4.6	542.121	0
124934	H-Val-Gly-Val-Ala-Pro-Gly-OH			C22H38N6O7	CC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NCC(=O)O)N	RLCSROTYKMPBDL-USJZOSNVSA-N	No	-3.7	498.28	0
6440091	MR 356			C23H40O8	CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O.CC(=O)OCO	ZQAFKBVVUZQWPM-HZTJSMSYSA-N	Yes	NA	444.272	0
57331386	PBTZ169			C20H23F3N4O3S	C1CCC(CC1)CN2CCN(CC2)C3=NC(=O)C4=CC(=CC(=C4S3)[N+](=O)[O-])C(F)(F)F	BJDZBXGJNBMCAV-UHFFFAOYSA-N	No	4.7	456.144	0
42609849	BTZ043			C17H16F3N3O5S	CC1COC2(O1)CCN(CC2)C3=NC(=O)C4=CC(=CC(=C4S3)[N+](=O)[O-])C(F)(F)F	GTUIRORNXIOHQR-VIFPVBQESA-N	No	2.9	431.076	0
48041	Encainide	"C06978;D07894"	HMDB0015359	C22H28N2O2	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC	PJWPNDMDCLXCOM-UHFFFAOYSA-N	No	4.3	352.215	0
441486	2-Methoxyestradiol-17beta 3-sulfate	C08359		C19H26O6S	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)O	HKVMUVAMCRTTDB-SSTWWWIQSA-N	No	3.4	382.145	0
9444	5-azacytidine	"C11262;D03021"	HMDB0015063	C8H12N4O5	C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N	NMUSYJAQQFHJEW-KVTDHHQDSA-N	No	-2.2	244.081	0
59964599	5-Hydroxy Buspirone		HMDB0061109	C21H31N5O3	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=C(C=N4)O	WKAUDMPUKWYRBF-UHFFFAOYSA-N	No	2.3	401.243	0
160773	N4-Acetyl Sulfadoxine			C14H16N4O5S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OC)OC	PBSUUNCQTRDFCM-UHFFFAOYSA-N	No	0.5	352.084	0
15541	Spectinomycin	"C02078;D08526"	HMDB0015055	C14H24N2O7	CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O	UNFWWIHTNXNPBV-WXKVUWSESA-N	No	-3.1	332.158	0
125	4-hydroxybenzyl alcohol	C17467	HMDB0011724	C7H8O2	C1=CC(=CC=C1CO)O	BVJSUAQZOZWCKN-UHFFFAOYSA-N	No	0.2	124.052	0
2327	benserazide	D03082		C10H15N3O5	C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O	BNQDCRGUHNALGH-UHFFFAOYSA-N	No	-1.3	257.101	0
2202	anthralin	"C06831;D00233"		C14H10O3	C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O	NUZWLKWWNNJHPT-UHFFFAOYSA-N	No	3.2	226.063	0
216	(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSPHATE	C04556		C6H10N3O4P	CC1=NC=C(C(=N1)N)COP(=O)(O)O	PKYFHKIYHBRTPI-UHFFFAOYSA-N	No	-1.7	219.041	0
3001028	Estrone sulfate	C02538	HMDB0001425	C18H22O5S	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	JKKFKPJIXZFSSB-CBZIJGRNSA-N	No	2.5	350.119	0
2267	azelastine	"C07768;D07483"	HMDB0015107	C22H24ClN3O	CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	MBUVEWMHONZEQD-UHFFFAOYSA-N	No	4.4	381.161	0
5462328	HEROIN	"C06534;D07286"		C21H23NO5	CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C	GVGLGOZIDCSQPN-PVHGPHFFSA-N	No	1.5	369.158	0
7339	PRPP	C00119	HMDB0000280	C5H13O14P3	C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O	PQGCEDQWHSBAJP-TXICZTDVSA-N	No	-5.8	389.952	0
403	4-aminophenol	C02372	HMDB0001169	C6H7NO	C1=CC(=CC=C1N)O	PLIKAWJENQZMHA-UHFFFAOYSA-N	No	0	109.053	0
12200	1,3-Dinitroglycerin			C3H6N2O7	C(C(CO[N+](=O)[O-])O)O[N+](=O)[O-]	ASIGVDLTBLZXNC-UHFFFAOYSA-N	No	0.1	182.018	0
32176	2-(6-methoxynaphthalen-2-yl)acetic acid			C13H12O3	COC1=CC2=C(C=C1)C=C(C=C2)CC(=O)O	PHJFLPMVEFKEPL-UHFFFAOYSA-N	No	2.6	216.079	0
119198	Eseroline			C13H18N2O	CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C	HKGWQUVGHPDEBZ-OLZOCXBDSA-N	No	0.8	218.142	0
179962	Perindoprilat glucuronide		HMDB0060863	C23H36N2O11	CCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O)OC3(C(C(C(C(O3)C)O)O)O)C(=O)O	DCYRDAKXQLERQS-FQCHSDBKSA-N	No	-1.9	516.232	0
101708615	Inulotriose			C18H32O16	C(C1C(C(C(O1)(CO)OCC2(C(C(C(O2)CO)O)O)OCC(=O)C(C(C(CO)O)O)O)O)O)O	UVEIHXHNEIMXTD-VORSWSGSSA-N	No	-6.4	504.169	0
9989541	conduritol-beta-epoxide			C6H10O5	C1(C(C(C2C(C1O)O2)O)O)O	ZHMWOVGZCINIHW-SPHYCDKFSA-N	No	-2.7	162.053	0
18302	1,2,4-BUTANETRIOL			C4H10O3	C(CO)C(CO)O	ARXKVVRQIIOZGF-UHFFFAOYSA-N	No	-1.4	106.063	0
119054	conduritol b epoxide			C6H10O5	C1(C(C(C2C(C1O)O2)O)O)O	ZHMWOVGZCINIHW-FTYOSCRSSA-N	No	-2.7	162.053	0
250402	2,3-dihydroxybutanoic acid			C4H8O4	CC(C(C(=O)O)O)O	LOUGYXZSURQALL-UHFFFAOYSA-N	No	-1.1	120.042	0
25201126	4-hydroxyglutamate semialdehyde			C5H9NO4	C(C(C=O)O)C(C(=O)[O-])[NH3+]	XCXUZPXOFFRGGP-DMTCNVIQSA-N	No	-3.5	147.053	0
107541	4-Oxo-L-proline	C01877		C5H7NO3	C1C(NCC1=O)C(=O)O	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	No	-3.3	129.043	0
52931133	SM(d16:1/16:0)			C37H75N2O6P	CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCC)O	RPTUKVYGSPDHGQ-PSALXKTOSA-N	No	11.2	674.536	0
52931235	SM(d18:2/16:0)			C39H77N2O6P	CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCC=CCCC)O	YLWSJLLZUHSIEA-CKSUKHGVSA-N	No	11.3	700.552	0
122331	inositol cyclic phosphate	C04299	HMDB0001125	C6H11O8P	C1(C(C(C2C(C1O)OP(=O)(O2)O)O)O)O	SXHMVNXROAUURW-FTYOSCRSSA-N	No	-3.8	242.019	0
5496774	N-CARBOXYALANINE			C4H7NO4	CC(C(=O)O)NC(=O)O	JCVPWRQVQNVNGU-REOHCLBHSA-N	No	-0.4	133.038	0
5280506	Prostaglandin F2beta	C02314	HMDB0001483	C20H34O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	PXGPLTODNUVGFL-JZFBHDEDSA-N	No	2.7	354.241	0
126350	Thromboxane B3			C20H32O6	CCC=CCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O	OYPPJMLKAYYWHH-UHFFFAOYSA-N	No	1.9	368.22	0
5280343	quercetin	C00389	HMDB0005794	C15H10O7	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	REFJWTPEDVJJIY-UHFFFAOYSA-N	No	1.5	302.043	0
4055	menadione	"C05377;D02335"	HMDB0001892	C11H8O2	CC1=CC(=O)C2=CC=CC=C2C1=O	MJVAVZPDRWSRRC-UHFFFAOYSA-N	No	2.2	172.052	0
4362	N-ethylmaleimide	C02441		C6H7NO2	CCN1C(=O)C=CC1=O	HDFGOPSGAURCEO-UHFFFAOYSA-N	No	0.9	125.048	0
36688837	S-carboxymethyl-D-cysteine			C5H8NO4S-	C(C(C(=O)[O-])[NH3+])SCC(=O)[O-]	GBFLZEXEOZUWRN-GSVOUGTGSA-M	No	-1.8	178.017	-1
10209	Menadiol	"C07126;D08175"		C11H10O2	CC1=C(C2=CC=CC=C2C(=C1)O)O	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	No	2.8	174.068	0
10303	Methyl red	C19459		C15H15N3O2	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O	CEQFOVLGLXCDCX-UHFFFAOYSA-N	No	3.3	269.116	0
6226	Bromoacetate			C2H2BrO2-	C(C(=O)[O-])Br	KDPAWGWELVVRCH-UHFFFAOYSA-M	No	1.2	136.924	-1
803	Indole-3-pyruvic acid	C00331	HMDB0060484	C11H9NO3	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O	RSTKLPZEZYGQPY-UHFFFAOYSA-N	No	1.3	203.058	0
135398554	1-ethyladenine			C7H9N5	CCN1C=NC2=C(C1=N)NC=N2	OWKBVCFUBQHCRK-UHFFFAOYSA-N	No	0.2	163.086	0
4876	4-aminobenzoate			C7H6NO2-	C1=CC(=CC=C1C(=O)[O-])N	ALYNCZNDIQEVRV-UHFFFAOYSA-M	No	1.5	136.04	-1
54675818	2,3-dihydroxybenzoate			C7H5O4-	C1=CC(=C(C(=C1)O)[O-])C(=O)O	GLDQAMYCGOIJDV-UHFFFAOYSA-M	No	1.8	153.019	-1
1567	2-mercaptoethanol	C00928		C2H6OS	C(CS)O	DGVVWUTYPXICAM-UHFFFAOYSA-N	No	-0.2	78.014	0
276	carbamate			CH2NO2-	C(=O)(N)[O-]	KXDHJXZQYSOELW-UHFFFAOYSA-M	No	-0.1	60.009	-1
788	hydroxymethylbilane	C01024	HMDB0001137	C40H46N4O17	C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	WDFJYRZCZIUBPR-UHFFFAOYSA-N	No	-0.9	854.286	0
20057357	Glucosylceramide (d18:1/24:1(15Z))		HMDB0004975	C48H91NO8	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	WBOZIXHPUPAOIA-JZZPSRGZSA-N	No	14.7	809.674	0
53478699	PC(16:1(9Z)/P-18:1(9Z))		HMDB0008030	C42H80NO7P	CCCCCCCCC=CCCCCCCC=COC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	UMCQOQMEDBTSBS-YJTQHARMSA-N	No	13.2	741.567	0
123409	2-Palmitoylglycerol		HMDB0011533	C19H38O4	CCCCCCCCCCCCCCCC(=O)OC(CO)CO	BBNYCLAREVXOSG-UHFFFAOYSA-N	No	6.1	330.277	0
52926261	PS(P-20:0/20:4(5Z,8Z,11Z,14Z))			C46H82NO9P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	HFOCBJBGJWHDRY-BKTKHYBUSA-N	No	11.8	823.573	0
9547167	1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphate		HMDB0007860	C37H69O8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	YQMUIZXKIKXZHD-UMKNCJEQSA-N	No	12.4	672.473	0
44260139	C18:1DH Sphingomyelin		HMDB0012089	C41H83N2O6P	CCCCCCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O	XYLWKHKCYHMVMA-RVPJYPCXSA-N	No	12.9	730.599	0
53479051	PC(20:4(5Z,8Z,11Z,14Z)/P-18:0)		HMDB0008456	C46H84NO7P	CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	HMEHDJIXXQDEJH-NRSCKOKFSA-N	No	14.3	793.599	0
52927230	PG(16:1(9Z)/16:1(9Z))		HMDB0010586	C38H71O10P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCC	GHQNERCMPIDAAU-NWHZUZAFSA-N	No	10.3	718.478	0
44260126	C24:1 Sphingomyelin		HMDB0012107	C47H93N2O6P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	WKZHECFHXLTOLJ-QYKFWSDSSA-N	No	15.7	812.677	0
52928409	PI(18:0/18:2(9Z,12Z))		HMDB0009809	C45H83O13P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	KZVRAFHIKMDULK-LNVBWDHHSA-N	No	10.8	862.557	0
44260133	C24:1DH Sphingomyelin		HMDB0012095	C47H95N2O6P	CCCCCCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	XZBDYCJQWJNNJB-CFLZVKAOSA-N	No	16.2	814.693	0
52923233	PC(20:3(8Z,11Z,14Z)/18:1(9Z))		HMDB0008401	C46H84NO8P	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	SLKDYSINLYWLQQ-IGMUWBMCSA-N	No	13.5	809.593	0
24778979	PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))		HMDB0008147	C46H80NO8P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	ZZSZQATYGVHNLZ-PUMLCSCDSA-N	No	12.1	805.562	0
14057128	PA(18:1(9Z)/18:1(9Z))		HMDB0007865	C39H73O8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC	MHUWZNTUIIFHAS-DSSVUWSHSA-N	No	13.2	700.504	0
5283585	CerP(d18:1/22:0)		HMDB0010703	C40H80NO6P	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(C=CCCCCCCCCCCCCC)O	ZRTZYMMYLZPKEQ-GLQCRSEXSA-N	No	15	701.572	0
24779073	PC(20:4(5Z,8Z,11Z,14Z)/16:0)		HMDB0008429	C44H80NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	PUDHBQQGURLBGJ-IVFHWKNFSA-N	No	12.6	781.562	0
53481781	SM(d18:0/16:1(9Z))		HMDB0013464	C39H79N2O6P	CCCCCCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCC)O	CGVOQSQIYSUXAT-PPLFXBRHSA-N	No	11.9	702.568	0
24778767	PC(16:1(9Z)/18:1(9Z))		HMDB0008005	C42H80NO8P	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	ZRCWDIULNHKQRD-RWGOWQMXSA-N	No	12.7	757.562	0
20849399	3-Oxocholate			C24H37O5-	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C	OEKUSRBIIZNLHZ-DJDNIQJZSA-M	No	3.8	405.264	-1
10029397	1-Stearoylglycerophosphoglycerol		HMDB0061697	C24H49O9P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	HFJVKBVEKQHVTO-UHFFFAOYSA-N	No	5.4	512.311	0
144746	N-Valylphenylalanine		HMDB0029134	C14H20N2O3	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N	GJNDXQBALKCYSZ-UHFFFAOYSA-N	No	-2.2	264.147	0
13817313	isoleucylleucine		HMDB0028911	C12H24N2O3	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)N	JWBXCSQZLLIOCI-UHFFFAOYSA-N	No	-1.7	244.179	0
83525	L-Alanyl-L-proline			C8H14N2O3	CC(C(=O)N1CCCC1C(=O)O)N	WPWUFUBLGADILS-WDSKDSINSA-N	No	-2.7	186.1	0
5259590	Leu-Glu		HMDB0028928	C11H20N2O5	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)N	NFNVDJGXRFEYTK-UHFFFAOYSA-N	No	-3.3	260.137	0
890	Phytic acid	C01204	"HMDB0003502;HMDB0060271"	C6H18O24P6	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	IMQLKJBTEOYOSI-UHFFFAOYSA-N	No	-10.3	659.861	0
96814	3061-90-3			C12H16N2O3	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N	OMNVYXHOSHNURL-WPRPVWTQSA-N	No	-2.5	236.116	0
18218218	Ile-Glu		HMDB0028906	C11H20N2O5	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)N	KTGFOCFYOZQVRJ-UHFFFAOYSA-N	No	-3.5	260.137	0
17863274	isoleucylmethionine		HMDB0028913	C11H22N2O3S	CCC(C)C(C(=O)NC(CCSC)C(=O)O)N	TUYOFUHICRWDGA-UHFFFAOYSA-N	No	-2.4	262.135	0
435728	Ile-Phe		HMDB0028914	C15H22N2O3	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N	WMDZARSFSMZOQO-UHFFFAOYSA-N	No	-1.8	278.163	0
9700	thymidylic acid	C00364	HMDB0001227	C10H15N2O8P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O	GYOZYWVXFNDGLU-XLPZGREQSA-N	No	-2.8	322.057	0
5281707	COUMESTROL	C10205	HMDB0002326	C15H8O5	C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O	ZZIALNLLNHEQPJ-UHFFFAOYSA-N	No	2.8	268.037	0
409682	Valylvaline		HMDB0029140	C10H20N2O3	CC(C)C(C(=O)NC(C(C)C)C(=O)O)N	KRNYOVHEKOBTEF-UHFFFAOYSA-N	No	-2.8	216.147	0
417358	dl-Alanyl-dl-isoleucine		HMDB0028690	C9H18N2O3	CCC(C)C(C(=O)O)NC(=O)C(C)N	ZSOICJZJSRWNHX-UHFFFAOYSA-N	No	-2.6	202.132	0
292427	Val-Met		HMDB0029133	C10H20N2O3S	CC(C)C(C(=O)NC(CCSC)C(=O)O)N	YSGSDAIMSCVPHG-UHFFFAOYSA-N	No	-2.8	248.119	0
5246013	Valylisoleucine		HMDB0029130	C11H22N2O3	CCC(C)C(C(=O)O)NC(=O)C(C(C)C)N	PNVLWFYAPWAQMU-UHFFFAOYSA-N	No	-2.2	230.163	0
342734	ile-pro		HMDB0011174	C11H20N2O3	CCC(C)C(C(=O)N1CCCC1C(=O)O)N	BBIXOODYWPFNDT-UHFFFAOYSA-N	No	-1.8	228.147	0
14426033	isoleucylserine		HMDB0028916	C9H18N2O4	CCC(C)C(C(=O)NC(CO)C(=O)O)N	TWVKGYNQQAUNRN-UHFFFAOYSA-N	No	-3.3	218.127	0
26818	i-Urobilinogen	C05790	HMDB0001898	C33H44N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	OBHRVMZSZIDDEK-UHFFFAOYSA-N	No	2.7	592.326	0
3328705	Leu-Asp		HMDB0028925	C10H18N2O5	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)O)N	DVCSNHXRZUVYAM-UHFFFAOYSA-N	No	-3.9	246.122	0
9900561	isoleucylarginine		HMDB0028901	C12H25N5O3	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)N	HYXQKVOADYPQEA-UHFFFAOYSA-N	No	-4.2	287.196	0
96799	ala-val		HMDB0028700	C8H16N2O3	CC(C)C(C(=O)O)NC(=O)C(C)N	LIWMQSWFLXEGMA-WDSKDSINSA-N	No	-3	188.116	0
6743	sitostanol			C29H52O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C	LGJMUZUPVCAVPU-UHFFFAOYSA-N	No	10.2	416.402	0
66141	N-Acetyl-L-proline		HMDB0094701	C7H11NO3	CC(=O)N1CCCC1C(=O)O	GNMSLDIYJOSUSW-LURJTMIESA-N	No	-0.7	157.074	0
3247059	24(S),25-Epoxycholesterol	C15632		C27H44O2	CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C	OSENKJZWYQXHBN-XVYZBDJZSA-N	No	6.6	400.334	0
7010566	H-Phe-Ile-OH			C15H22N2O3	CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N	JWBLQDDHSDGEGR-DRZSPHRISA-N	No	-1.3	278.163	0
1549111	cis-Caffeic acid		"HMDB0001964;HMDB0003501"	C9H8O4	C1=CC(=C(C=C1C=CC(=O)O)O)O	QAIPRVGONGVQAS-RQOWECAXSA-N	No	1.2	180.042	0
932	naringenin		HMDB0128074	C15H12O5	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	FTVWIRXFELQLPI-UHFFFAOYSA-N	No	2.4	272.068	0
189008	Histidylleucine	C05010		C12H20N4O3	CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)N	MMFKFJORZBJVNF-UWVGGRQHSA-N	No	-2.2	268.154	0
5280378	formononetin	C00858	HMDB0005808	C16H12O4	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O	HKQYGTCOTHHOMP-UHFFFAOYSA-N	No	2.8	268.074	0
7019110	H-TYR-ILE-OH			C15H22N2O4	CCC(C)C(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	QJKMCQRFHJRIPU-XDTLVQLUSA-N	No	-1.8	294.158	0
5281704	Afrormosin	C10199	HMDB0132849	C17H14O5	COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O	KJGPBYUQZLUKLL-UHFFFAOYSA-N	No	2.8	298.084	0
187808	Glycitin	C16195		C22H22O10	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O	OZBAVEKZGSOMOJ-MIUGBVLSSA-N	No	0.6	446.121	0
418041	prolylalanine		HMDB0029010	C8H14N2O3	CC(C(=O)O)NC(=O)C1CCCN1	FELJDCNGZFDUNR-UHFFFAOYSA-N	No	-3.7	186.1	0
11010621	Pyroglutamylglutamine		HMDB0039229	C10H15N3O5	C1CC(=O)NC1C(=O)NC(CCC(=O)N)C(=O)O	ILAITOFTZJRIFJ-WDSKDSINSA-N	No	-2.2	257.101	0
44715528	Parishin B	C17465		C32H40O19	C1=CC(=CC=C1COC(=O)CC(CC(=O)O)(C(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	UNLDMOJTKKEMOG-IWOWLDPGSA-N	No	-2.7	728.216	0
10676408	Parishin C			C32H40O19	C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)(C(=O)O)O)OC4C(C(C(C(O4)CO)O)O)O	PMVCHAWVCIWVLP-KDSCYBBXSA-N	No	-2.7	728.216	0
143061	1,3,5-Triaza-7-phosphaadamantane			C6H12N3P	C1N2CN3CN1CP(C2)C3	FXXRPTKTLVHPAR-UHFFFAOYSA-N	No	0	157.077	0
184644	DAPTA			C35H56N10O15	CC(C(C(=O)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C)N)O	AKWRNBWMGFUAMF-ZESMOPTKSA-N	No	-6.9	856.393	0
15560302	Gymnestrogenin			C30H50O5	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)CO)O)C)C)(C)CO)O)C)C	SIBYGGBNBRCVQI-DGNDGBPUSA-N	No	4.9	490.366	0
24875259	antroquinonol			C24H38O4	CC1C(C(C(=C(C1=O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)C	LJTSIMVOOOLKOL-FNRDIUJOSA-N	No	5.8	390.277	0
5281781	Irisolidone	C10471	HMDB0132852	C17H14O6	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O	VOOFPOMXNLNEOF-UHFFFAOYSA-N	No	3	314.079	0
12478510	2-(2,3-dihydroxyphenyl)acetic acid			C8H8O4	C1=CC(=C(C(=C1)O)O)CC(=O)O	KEQGFEVKJCGTKB-UHFFFAOYSA-N	No	0.5	168.042	0
38012	2,2',3,5',6-PENTACHLOROBIPHENYL			C12H5Cl5	C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl	GXNNLIMMEXHBKV-UHFFFAOYSA-N	No	6.5	325.88	0
17348	2,3,4,5,6-Pentachlorobiphenyl	C14366		C12H5Cl5	C1=CC=C(C=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	GGMPTLAAIUQMIE-UHFFFAOYSA-N	No	6.7	325.88	0
33360	ETHOFUMESATE	C18829		C13H18O5S	CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C	IRCMYGHHKLLGHV-UHFFFAOYSA-N	No	2.7	286.087	0
6536806	SU-5614			C15H13ClN2O	CC1=CC(=C(N1)C=C2C3=C(C=CC(=C3)Cl)NC2=O)C	XLBQNZICMYZIQT-GHXNOFRVSA-N	No	3.1	272.072	0
91498	Cholestane-3beta,5alpha,6beta-triol	C05425	HMDB0003990	C27H48O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C	YMMFNKXZULYSOQ-RUXQDQFYSA-N	No	7	420.36	0
10502557	Garcinoic acid			C27H38O4	CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O	QOFWRHWADNWKSU-PWSCZGNTSA-N	No	7.3	426.277	0
5311510	GNF-2			C18H13F3N4O2	C1=CC(=CC(=C1)C(=O)N)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F	WEVYNIUIFUYDGI-UHFFFAOYSA-N	No	3.8	374.099	0
15509758	8-Aminobenzo[b]quinolizinium			C13H11N2+	C1=CC=[N+]2C=C3C=C(C=CC3=CC2=C1)N	QVENJNXVELGRHV-UHFFFAOYSA-N	No	3.4	195.092	1
146098	260-62-8			C13H10N+	C1=CC=C2C=[N+]3C=CC=CC3=CC2=C1	ZMPAZEDVJCTAQX-UHFFFAOYSA-N	No	4.1	180.081	1
46896123	Hesperetin 3'-O-glucuronide		HMDB0041743	C22H22O12	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	PJAUEKWZQWLQSU-WDXLFLMVSA-N	No	0.8	478.111	0
71777476	Hesperetin 7-glucuronide		HMDB0041745	C22H22O12	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	NEAWXAXVQDDFJL-PLEVBHNASA-N	No	0.8	478.111	0
131750808	hesperetin 3'-O-sulfate		HMDB0029202	C16H14O9S	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O	AXWNOFHBYPBYNO-UHFFFAOYSA-N	No	1.8	382.036	0
11829353	3-hydroxycyclobut-2-en-1-one			C4H4O2	C1C(=CC1=O)O	IHXWECHPYNPJRR-UHFFFAOYSA-N	No	-0.4	84.021	0
6443006	UNII-5F4WO3BVS9			C16H29NO	CCCCCCCC=CC=CC(=O)NCC(C)C	BBRMJCAPNGJKEM-AQASXUMVSA-N	No	5.5	251.225	0
122365758	Gypenoside LVI			C53H90O23	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C	SDPJKRBUXSIVOP-MNZFEOBXSA-N	No	-0.6	1094.587	0
75090527	Gypenoside XLVI			C48H82O19	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C	VENRSYBHHVDBDC-UHFFFAOYSA-N	No	1.4	962.545	0
62531	05/11/3896	D03174		C17H18ClN3O	CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C	OCWYEMOEOGEQAN-UHFFFAOYSA-N	No	5.6	315.114	0
62485	OCTRIZOLE	D05232		C20H25N3O	CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2	IYAZLDLPUNDVAG-UHFFFAOYSA-N	No	7.3	323.2	0
68742556	N-benzyllinoleamide			C25H39NO	CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC=CC=C1	YJWLCIANOBCQGW-HZJYTTRNSA-N	No	7.8	369.303	0
49865534	N-benzyloleamide			C25H41NO	CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC=CC=C1	QHXGFOCPQQADIF-KTKRTIGZSA-N	No	8.5	371.319	0
11198769	N-benzylpalmitamide		HMDB0039954	C23H39NO	CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	MLGPKWUKOQAAGI-UHFFFAOYSA-N	No	8.4	345.303	0
123278	Plumbane			H4Pb	[PbH4]	XRCKXJLUPOKIPF-UHFFFAOYSA-N	No	NA	212.008	0
51106	Daurisoline			C37H42N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC)OC	BURJAQFYNVMZDV-FIRIVFDPSA-N	No	6.4	610.304	0
132776	N-Desmethyldauricine			C37H42N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5)OC)OC)O)OC)OC	BHWMRBGNDAWZAO-FIRIVFDPSA-N	No	6.2	610.304	0
122214509	Dauricicoline			C36H40N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)O)OC)O)O)OC	ODRFKYXXEYWANB-LOYHVIPDSA-N	No	6	596.289	0
68232932	Dauriporphinoline			C19H15NO5	COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)O)C2=O	HVXLZTVOIBKOPD-UHFFFAOYSA-N	No	3.4	337.095	0
126021	Bianfugecine			C18H13NO3	COC1=CC2=C(C=C1)C3=NC=CC4=CC(=CC(=C43)C2=O)OC	OLIWOPDNTUVPQD-UHFFFAOYSA-N	No	3.2	291.09	0
5290	D,L-Stepholidine			C19H21NO4	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O	JKPISQIIWUONPB-UHFFFAOYSA-N	No	2.6	327.147	0
176893	Acutumine			C19H24ClNO6	CN1CCC23C1(CC(C24C(C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC	FSXRARBVZZKCGJ-HZEYTSSRSA-N	No	-0.4	397.129	0
442840	Acutumidine	C10565		C18H22ClNO6	COC1=CC(=O)C2(C1O)C(CC34C2(CCN3)CC(=O)C(=C4OC)OC)Cl	SBALNGLYQFMKPR-NQTWQHAWSA-N	No	-0.8	383.114	0
5460700	P2			P2	P#P	FOBPTJZYDGNHLR-UHFFFAOYSA-N	No	-0.2	61.948	0
14812	Phosphoric anhydride			O10P4	O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3	DLYUQMMRRRQYAE-UHFFFAOYSA-N	No	-2.4	283.844	0
21910299	mercaptohexanol			C6H14OS	CCCCCC(O)S	AKIZPWSPNKVOMT-UHFFFAOYSA-N	No	2.3	134.077	0
13667281	hydrazinonicotinamide			C6H8N4O	C1=CC(=C(N=C1)NN)C(=O)N	KOUZWQLNUJWNIA-UHFFFAOYSA-N	No	0.8	152.07	0
12896754	L-Arginine ethyl ester hydrochloride			C8H19ClN4O2	CCOC(=O)C(CCCN=C(N)N)N.Cl	DUCUWLZKZPQJDY-RGMNGODLSA-N	Yes	NA	238.12	0
104294	Methionylmethionine		HMDB0028979	C10H20N2O3S2	CSCCC(C(=O)NC(CCSC)C(=O)O)N	ZYTPOUNUXRBYGW-UHFFFAOYSA-N	No	-2.6	280.092	0
122206210	tert-OH-Trantinterol			C17H26ClF3N2O	CC(C)(C)NC(COC(C)(C)C)C1=CC(=C(C(=C1)Cl)N)C(F)(F)F	DRXAKGYEIDIONJ-UHFFFAOYSA-N	No	4	366.169	0
9934522	Desbutyl lumefantrine		HMDB0061083	C26H24Cl3NO	CCCCNCC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O	YLBUTQNEBVPTES-NHDPSOOVSA-N	No	7	471.092	0
4961948	5-(2-aminoethyl)thiophene-2-sulfonamide			C6H10N2O2S2	C1=C(SC(=C1)S(=O)(=O)N)CCN	ZQZFXEBUKQSRPZ-UHFFFAOYSA-N	No	-0.1	206.018	0
15394	ETHYL VINYL KETONE		HMDB0031607	C5H8O	CCC(=O)C=C	JLIDVCMBCGBIEY-UHFFFAOYSA-N	No	1	84.058	0
126402	Pre-084			C19H27NO3	C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3	RQHKZUBCUZVZEF-UHFFFAOYSA-N	No	3.3	317.199	0
71306766	Hexaammonium molybdate			H24Mo3N6O12	[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-][Mo](=O)(=O)[O-].[O-][Mo](=O)(=O)[O-].[O-][Mo](=O)(=O)[O-]	MYRXLIFJBQXYGL-UHFFFAOYSA-T	Yes	NA	588.861	0
5280704	578-74-5	C04608	HMDB0037340	C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O	KMOUJOKENFFTPU-QNDFHXLGSA-N	No	-0.1	432.106	0
53481610	7-Dehydropregnenolone		HMDB0013121	C21H30O2	CC(=O)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C	QTVNPWWLYMFLEI-IOHSXPNESA-N	No	3.5	314.225	0
11315	573-89-7		HMDB0037836	C16H12N2O4S	C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)S(=O)(=O)O)O	RDUJRVXKAIVTDH-UHFFFAOYSA-N	No	2.9	328.052	0
44159258	CDDO-EA			C33H46N2O3	CCNC(=O)C12CCC(CC1C3C(=O)C=C4C(C3(CC2)C)(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C	RZRQJICXYQPEQJ-YKEYHJQHSA-N	No	6.5	518.351	0
5126051	CPCCOEt			C13H13NO4	CCOC(=O)C12CC1C(=NO)C3=CC=CC=C3O2	FXCTZFMSAHZQTR-UHFFFAOYSA-N	No	1.9	247.084	0
5311432	SIB 1893			C14H13N	CC1=CC=CC(=N1)C=CC2=CC=CC=C2	SISOFUCTXZKSOQ-ZHACJKMWSA-N	No	3.6	195.105	0
131750813	quercetin-3'-o-glucuronide		HMDB0029213	C21H20O13	C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	HXJMVCQRRSNMPB-UHFFFAOYSA-N	No	-0.1	480.09	0
90488753	L803-mts			C66H110N15O20P	CCCCCCCCCCCCCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C)C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(CCC(=O)N)C(=O)NC(COP(=O)(O)O)C(=O)N5CCCC5C(=O)N	JLHWBVQBEGDSEZ-LFOOZZFTSA-N	No	-2.9	1463.779	0
7020029	H-GLN-GLU-OH		HMDB0028796	C10H17N3O6	C(CC(=O)N)C(C(=O)NC(CCC(=O)O)C(=O)O)N	OWOFCNWTMWOOJJ-WDSKDSINSA-N	No	-5.8	275.112	0
441708	Anthranoyllycoctonine	C08659		C32H46N2O8	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N	NNDHDYDFEDRMGH-CAEIVAEBSA-N	No	1.5	586.325	0
3086140	Lolitrem B			C42H55NO7	CC(=CC1OC2C(C(O1)(C)C)OC3CCC4(C5(C(CCC4(C36C2O6)O)CC7=C5NC8=C7C9=C(C=C8)C(=O)C1C(C9)C(OC1(C)C)(C)C)C)C)C	HGBZMCXKHKZYBF-LIHFUKCQSA-N	No	5.8	685.398	0
16760639	Ru360			C2H22Cl3N8O5Ru2-	C(=O)O.C(=O)O.[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].O.[Cl-].[Cl-].[Cl-].[Ru+5].[Ru+5]	DCVCQNWAMKDBDZ-UHFFFAOYSA-K	Yes	NA	548.888	-1
132839434	FTACNW			C34H44N8O9S	CC(C(C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC3=CC=CC=C3)N)O	OKCSRQHCQNMIFM-ZDHPLMFVSA-N	No	-4	740.295	0
56843466	ITX5061			C30H38ClN3O7S	CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)C(=O)C2=CC=C(C3=CC=CC=C32)OCCN4CCOCC4.Cl	ICIJBYYMEBOTQP-UHFFFAOYSA-N	Yes	NA	619.212	0
441892	Protogracillin	C08908		C51H84O23	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O	GMCGZPQYTRHQRU-DKWQWWTLSA-N	No	-1.2	1064.54	0
21637110	Pseudoprotodioscin	C17469		C51H82O21	CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O	MDCUMTGKKLOMCW-XNVNDPJESA-N	No	-1	1030.535	0
11240167	Pseudoprotogracillin			C51H82O22	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O	JNZLXJWNXMGDGS-CRPAHPMISA-N	No	-1	1046.53	0
129010971	Neurotoxin c			C280H464N92O90S10	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(CS)NC(=O)CNC(=O)C(CS)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)CNC(=O)CNC(=O)C7CCCN7C(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C8CCCN8C(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N	ASOGUCJERQRWOV-HFHGNOMRSA-N	No	-43.4	6878.187	0
129822273	ammonium formate water			CH7NO3	C(=O)[O-].[NH4+].O	IWXRPVHRDWXIEA-UHFFFAOYSA-N	Yes	NA	81.043	0
45480617	gamma-D-Glu-mDAP			C12H21N3O7	C(CC(C(=O)O)N)CC(C(=O)O)NC(=O)CCC(C(=O)O)N	QIFGMZZTJRULMA-XLPZGREQSA-N	No	-6.7	319.138	0
24892751	chitobiosyldiphosphodolichol	C04537		C41H72N2O17P2	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O)C	QBRZRKKUHJLMCY-HRUJLXCPSA-N	No	2.8	926.431	0
5311339	JTC-801			C26H26ClN3O2	CCC1=CC=C(C=C1)OCC2=CC=CC=C2C(=O)NC3=CC4=C(C=C3)N=C(C=C4N)C.Cl	NQLIYKXNAXKMBL-UHFFFAOYSA-N	Yes	NA	447.171	0
129858640	clopidogrel thiol			C16H16ClNO2S2	COC(=O)C(C1=CC=CC=C1Cl)(N2CCC3=C(C2)C=CS3)S	YPUDFYPSTDBBJF-INIZCTEOSA-N	No	4	353.031	0
10021885	73963-62-9			C20H25N5O2	C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)C=C4	GHALECSGOJQOHW-UHFFFAOYSA-N	No	3.4	367.201	0
11768884	Triethylammonium bicarbonate			C7H17NO3	CC[NH+](CC)CC.C(=O)(O)[O-]	AFQIYTIJXGTIEY-UHFFFAOYSA-N	Yes	NA	163.121	0
16826	Pentanochlor	C18882		C13H18ClNO	CCCC(C)C(=O)NC1=CC(=C(C=C1)C)Cl	WGVWLKXZBUVUAM-UHFFFAOYSA-N	No	4.3	239.108	0
16212382	1,1-Ferrocenedimethanol			C12H14FeO2	[CH]1[CH][CH][C]([CH]1)CO.[CH]1[CH][CH][C]([CH]1)CO.[Fe]	ZFFYTNSKVXIYIE-UHFFFAOYSA-N	Yes	NA	246.034	0
216416	Lasofoxifene			C28H31NO2	C1CCN(C1)CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5	GXESHMAMLJKROZ-IAPPQJPRSA-N	No	6.1	413.235	0
2794990	Agmatine sulfate			C5H16N4O4S	C(CCN=C(N)N)CN.OS(=O)(=O)O	PTAYFGHRDOMJGC-UHFFFAOYSA-N	Yes	NA	228.089	0
117072346	SCHEMBL18920868			C14H22N2O3	CC1=C(C(=O)C=CN1CCCCCCNC(=O)C)O	AUVGDBMRJYKPEA-UHFFFAOYSA-N	No	1.2	266.163	0
7059263	202197-26-0			C13H11ClFNO	C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)N)Cl	AYPFEYDGZDPAPE-UHFFFAOYSA-N	No	3.4	251.051	0
159809	Leptaflorine			C13H16N2O	CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC	ZXLDQJLIBNPEFJ-UHFFFAOYSA-N	No	1.9	216.126	0
9835868	Palmitoleoyl-EA		HMDB0013648	C18H35NO2	CCCCCCC=CCCCCCCCC(=O)NCCO	WFRLANWAASSSFV-FPLPWBNLSA-N	No	5.3	297.267	0
74798	2-(2,4-Dichlorophenoxy)acetamide			C8H7Cl2NO2	C1=CC(=C(C=C1Cl)Cl)OCC(=O)N	VGVRFARTWVJNQC-UHFFFAOYSA-N	No	2.2	218.985	0
91424	2-Methylpentadecanoic acid			C16H32O2	CCCCCCCCCCCCCC(C)C(=O)O	XEFOHUNTIRSZAC-UHFFFAOYSA-N	No	7.2	256.24	0
44242317	Cadazolid			C29H29F2N3O8	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCC(CC4)(COC5=C(C=C(C=C5)N6CC(OC6=O)CO)F)O)F)C(=O)O	XWFCFMXQTBGXQW-GOSISDBHSA-N	No	3.1	585.192	0
9851775	Naphthoquine			C24H28ClN3O	CC(C)(C)NCC1=CC(=C2CCCCC2=C1O)NC3=C4C=CC(=CC4=NC=C3)Cl	VEVMYTDOWUQLGI-UHFFFAOYSA-N	No	6.3	409.192	0
101098359	Budesonide palmitate			C41H64O7	CCCCCCCCCCCCCCCC(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)OC(O2)CCC	KZHFZMFWUHTKDG-QFDZWVBESA-N	No	10.4	668.465	0
9830615	Z-Asp-Glu-Val-Asp-FMK			C27H35FN4O12	CC(C)C(C(=O)NC(CC(=O)O)C(=O)CF)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCC1=CC=CC=C1	WZFWAHASLGOYJD-ORQYLMBXSA-N	No	-0.1	626.224	0
2826628	AC1MCVNH			C8H12N2O2	CCNC1=C(C(=O)C1=O)NCC	DXNGYAJSGKOCBQ-UHFFFAOYSA-N	No	0.7	168.09	0
53321097	CHEMBL1627122			C30H35Na18O77PS16	C(C1C(C(C(C(O1)OC2C(C(OC(C2OS(=O)(=O)[O-])OC3C(C(OC(C3OS(=O)(=O)[O-])OC4C(C(OC(C4OS(=O)(=O)[O-])OC5C(C(C(OC5OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	INLBBXWDZGULCP-XJSRCERCSA-A	Yes	NA	2583.225	0
145881	LF 14			C8H12N4O	CN(C)C(=O)NC1=C(C=CN=C1)N	ZGDYCZUBOHHZEE-UHFFFAOYSA-N	No	-0.6	180.101	0
5362420	Visudyne		HMDB0014603	C41H42N4O8	CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C6(C(C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)O)C=C	YTZALCGQUPRCGW-ZSFNYQMMSA-N	No	4.9	718.3	0
93531737	1,4-Bisdesoxycyadox			C12H9N5O	C1=CC=C2C(=C1)N=CC(=N2)C=NNC(=O)CC#N	HMAUMHGROVYCDY-NVNXTCNLSA-N	No	0.7	239.081	0
5282522	Tilmicosin phosphate	D02493		C46H83N2O17P	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC.OP(=O)(O)O	NESIVXZOSKKUDP-ARVJLQODSA-N	Yes	NA	966.543	0
136133	Bismin			C5H5Bi	C1=CC=[Bi]C=C1	GJRMOTCKEJLSNY-UHFFFAOYSA-N	No	NA	274.02	0
102579638	urolithin A 3-O-glucuronide			C19H16O10	C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	KXBXNRJGUDTJQS-KSPMYQCISA-N	No	0.8	404.074	0
5355469	Flavokawain A		HMDB0033586	C18H18O5	COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)OC)O	CGIBCVBDFUTMPT-RMKNXTFCSA-N	No	3.8	314.115	0
5356121	Flavokawain b		"HMDB0033691;HMDB0140291"	C17H16O4	COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2)O	QKQLSQLKXBHUSO-CMDGGOBGSA-N	No	3.8	284.105	0
23648413	PEP-1			C35H29N3O7	C1=CC=C(C=C1)C(C(=O)NC(CC(=O)O)C(=O)COC2=CC=CC=C2)N3C=CC=C(C3=O)NC(=O)C4=CC5=CC=CC=C5C=C4	INQLGDGUTMTJDV-BHDXBOSCSA-N	No	4.7	603.201	0
11775984	N-(2-(7-Hydroxynaphthalen-1-yl)ethyl)acetamide			C14H15NO2	CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)O	UNTZQBYXDYYXIY-UHFFFAOYSA-N	No	2.4	229.11	0
6442739	16-HETE			C20H32O3	CCCCC(C=CCC=CCC=CCC=CCCCC(=O)O)O	JEKNPVYFNMZRJG-UFINWASNSA-N	No	4.8	320.235	0
92027383	Muscovite			Al2K2O6Si	[O-2].O=[Al]O[Al]=O.O=[Si]=O.[K+].[K+]	YGANSGVIUGARFR-UHFFFAOYSA-N	Yes	NA	255.837	0
168160	40944-53-4			C48H68N14O12	C1CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)CCC(=O)N)CC(=O)N)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	RNZNNGJIIRKABQ-UHFFFAOYSA-N	No	-3.1	1032.514	0
146895	11,12-Epoxypukalide			C21H24O7	CC(=C)C1CCC23C(O2)C(CC4(C(O4)C5=CC(=C(C1)O5)C(=O)OC)C)OC3=O	QKPWPHBMPBPNMQ-FELIULDUSA-N	No	2.6	388.152	0
101920669	Cephalotocin			C47H68N14O11S2	CCC(C)C(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCCN=C(N)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N	GZWSYLYXUGQFRB-KKSBWOQXSA-N	No	-2.3	1068.463	0
15479668	tert-butyl N-[2-(prop-2-enamido)ethyl]carbamate			C10H18N2O3	CC(C)(C)OC(=O)NCCNC(=O)C=C	SXIILERIAIKHJG-UHFFFAOYSA-N	No	0.8	214.132	0
3038525	209410-46-8	D10959		C19H9Cl2F2N3OS	C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)Cl	VEPKQEUBKLEPRA-UHFFFAOYSA-N	No	5.1	434.981	0
80374	6228-47-3			C21H22BrP	CCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]	XMQSELBBYSAURN-UHFFFAOYSA-M	Yes	NA	384.064	0
66593	7-Chloroquinolin-4-ol			C9H6ClNO	C1=CC2=C(C=C1Cl)NC=CC2=O	XMFXTXKSWIDMER-UHFFFAOYSA-N	No	1.2	179.014	0
53627446	cycloheptyl			C7H13	C1CCC[CH]CC1	HXCKCCRKGXHOBK-UHFFFAOYSA-N	No	4	97.102	0
10202072	PBOX-15			C28H19NO3	CC(=O)OC1=C(OC2=CC3=CC=CC=C3C=C2N4C1=CC=C4)C5=CC=CC6=CC=CC=C65	STVDRIIZTGYIMM-UHFFFAOYSA-N	No	6.1	417.136	0
69345756	pyrrolo-1,5-benzoxazepine			C11H8N2O	C1C=CN=C2C=CC3=NC=CC3=C2O1	UNHWZPWLXOALOM-UHFFFAOYSA-N	No	0.5	184.064	0
9978917	Tafluprost acid			C22H28F2O5	C1C(C(C(C1O)C=CC(COC2=CC=CC=C2)(F)F)CC=CCCCC(=O)O)O	KIQXRQVVYTYYAZ-VKVYFNERSA-N	No	3.3	410.19	0
11019	Heptalgin			C23H30ClNO2	CCC(=O)C(CC(C)N1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl	QGUPBYVADAJUNT-UHFFFAOYSA-N	Yes	NA	387.197	0
3035188	Fumigaclavine A			C18H22N2O2	CC1CN(C2CC3=CNC4=CC=CC(=C34)C2C1OC(=O)C)C	GJSSYQDXZLZOLR-VYNPUPGOSA-N	No	2.8	298.168	0
10044441	Fumigaclavine C	C20438		C23H30N2O2	CC1CN(C2CC3=C(NC4=CC=CC(=C34)C2C1OC(=O)C)C(C)(C)C=C)C	OSICWVVWEXKSBD-NDKINLCJSA-N	No	4.7	366.231	0
7067728	NPS 2390			C19H21N3O	C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NC5=CC=CC=C5N=C4	ZKFVOZCCAXQXBU-UHFFFAOYSA-N	No	4.1	307.168	0
9690109	Armodafinil	D03215		C15H15NO2S	C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N	YFGHCGITMMYXAQ-LJQANCHMSA-N	No	1.7	273.082	0
6460146	Modafinil Sulfone			C15H15NO3S	C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)(=O)CC(=O)N	ZESNOWZYHYRSRY-UHFFFAOYSA-N	No	1.7	289.077	0
5255	n-acetyl-a-aspartylglutamic acid		HMDB0001067	C11H16N2O8	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O	OPVPGKGADVGKTG-UHFFFAOYSA-N	No	-2.1	304.091	0
15829264	Cd-Pb			CdPb	[Cd].[Pb]	ZIXVIWRPMFITIT-UHFFFAOYSA-N	Yes	NA	321.88	0
162431	Vouacapan			C20H28O5	CC1(CCCC2(C1C(C(C3C2CC4=C(C3C(=O)O)C=CO4)O)O)C)C	GHQBUKANOGSFQS-WENPLGDPSA-N	No	3.1	348.194	0
25127608	3-azido-7-hydroxycoumarin			C9H5N3O3	C1=CC2=C(C=C1O)OC(=O)C(=C2)N=[N+]=[N-]	KKJNQKVCZCNJDI-UHFFFAOYSA-N	No	2.7	203.033	0
6504234	3-Methoxy-4-[2-(4-methyl-piperazin-1-yl)-ethoxy]-benzaldehyde			C15H22N2O3	CN1CCN(CC1)CCOC2=C(C=C(C=C2)C=O)OC	LWWBHHPHFNSQMV-UHFFFAOYSA-N	No	1.2	278.163	0
132595996	CJC-1293			C149H246N44O42S	CCC(C)C(C(=NC(CC1=CC=CC=C1)C(=NC(C(C)O)C(=NC(CC(=N)O)C(=NC(CO)C(=NC(CC2=CC=C(C=C2)O)C(=NC(CCCNC(=N)N)C(=NC(CCCCN)C(=NC(C(C)C)C(=NC(CC(C)C)C(=NCC(=NC(CCC(=N)O)C(=NC(CC(C)C)C(=NC(CO)C(=NC(C)C(=NC(CCCNC(=N)N)C(=NC(CCCCN)C(=NC(CC(C)C)C(=NC(CC(C)C)C(=NC(CCC(=N)O)C(=NC(CC(=O)O)C(=NC(C(C)CC)C(=NC(CCSC)C(=NC(CO)C(=NC(CCCNC(=N)N)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(C)N=C(C(CC(=O)O)N=C(C(C)N=C(C(CC3=CC=C(C=C3)O)N)O)O)O)O	WGWPRVFKDLAUQJ-PQYDEOGGSA-N	No	5.6	3356.822	0
137663	2,5-Difluorobenzaldehyde			C7H4F2O	C1=CC(=C(C=C1F)C=O)F	VVVOJODFBWBNBI-UHFFFAOYSA-N	No	1.8	142.023	0
18544386	aminotriazine			C3H4N4	C1=CN=NN=C1N	QQOWHRYOXYEMTL-UHFFFAOYSA-N	No	-1	96.044	0
24812	Indium chloride (InCl3)	D02107		Cl3In	Cl[In](Cl)Cl	PSCMQHVBLHHWTO-UHFFFAOYSA-K	No	NA	219.81	0
22791122	l-ornithine l-arginine			C11H26N6O4	C(CC(C(=O)O)N)CN.C(CC(C(=O)O)N)CN=C(N)N	JXEJHYFKZTVBNV-RZVRUWJTSA-N	Yes	NA	306.202	0
6918505	JWH-133			C22H32O	CCCC(C)(C)C1=CC2=C(C=C1)C3CC(=CCC3C(O2)(C)C)C	YSBFLLZNALVODA-RBUKOAKNSA-N	No	6.4	312.245	0
98468	1-Benzyl-1,2,3,4-tetrahydroisoquinoline	C05201	HMDB0004087	C16H17N	C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3	YRYCIFUZSUMAAY-UHFFFAOYSA-N	No	3.3	223.136	0
197097	7783-83-7			FeH28NO20S2	[NH4+].O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3]	LCPUDZUWZDSKMX-UHFFFAOYSA-K	Yes	NA	482	0
176158	280744-09-4			C19H12Cl2N2O2	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C(C=C(C=C4)Cl)Cl	JCSGFHVFHSKIJH-UHFFFAOYSA-N	No	3.9	370.028	0
11570626	MK 0893			C32H27Cl2N3O4	CC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC5=C(C=C4)C=C(C=C5)OC	DNTVJEMGHBIUMW-IBGZPJMESA-N	No	6.8	587.138	0
31263	PROPIONIC ANHYDRIDE			C6H10O3	CCC(=O)OC(=O)CC	WYVAMUWZEOHJOQ-UHFFFAOYSA-N	No	0.8	130.063	0
135457951	Echinochrome A			C12H10O7	CCC1=C(C2=C(C(=C1O)O)C(=O)C(=C(C2=O)O)O)O	DNRFNICCPHGYAX-UHFFFAOYSA-N	No	2	266.043	0
5281228	Capsanthin	C08584		C40H56O3	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C	VYIRVAXUEZSDNC-RDJLEWNRSA-N	No	10.6	584.423	0
11433225	Cucurbitaxanthin A			C40H56O3	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(O2)CC3(C)O)(C)C)C)C	LMIFPRVTIOZTJN-SZYTUFQFSA-N	No	10.3	584.423	0
21764964	Capsanthone			C40H54O3	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(=O)CC2(C)C)C)C)C	RSVFJNWBMXVMGE-LXQXRHSASA-N	No	10.2	582.407	0
56645356	AGI-5198			C27H31FN4O2	CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=CN=C4C	FNYGWXSATBUBER-UHFFFAOYSA-N	No	4.9	462.243	0
72941992	UNII-FU288768DP			C164H285N65O41	CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6CCCN6C(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)N	HRMVIAFZYCCHGF-BMCUWHFPSA-N	No	-22.5	3822.225	0
54715158	Teysuno			C17H15ClFKN6O9	C1CC(OC1)N2C=C(C(=O)NC2=O)F.C1=C(C(=CNC1=O)Cl)O.C1(=NC(=O)NC(=O)N1)C(=O)[O-].[K+]	MREOOEFUTWFQOC-UHFFFAOYSA-M	Yes	NA	540.021	0
192590	N-Alpha-acetyllysine		HMDB0000446	C8H16N2O3	CC(=O)NC(CCCCN)C(=O)O	VEYYWZRYIYDQJM-UHFFFAOYSA-N	No	-4.4	188.116	0
9895694	Naemis			C41H54O6	CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4C1=CC(=O)CC4.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	RUJWZZRJSQGFCW-OGPYDZPMSA-N	Yes	NA	642.392	0
6203	Choline o-tolyl ether bromide			C12H20BrNO	CC1=CC=CC=C1OCC[N+](C)(C)C.[Br-]	SJYDJVHITWHSES-UHFFFAOYSA-M	Yes	NA	273.073	0
5323604	Malealdehyde			C4H4O2	C(=CC=O)C=O	JGEMYUOFGVHXKV-UPHRSURJSA-N	No	-0.6	84.021	0
8917	1-DECANETHIOL			C10H22S	CCCCCCCCCCS	VTXVGVNLYGSIAR-UHFFFAOYSA-N	No	5.5	174.144	0
71711119	1400742-13-3			C23H30FN3O	C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CCCCCF	UCMFSGVIEPXYIV-UHFFFAOYSA-N	No	5.2	383.237	0
71308187	UNII-OO52S1U9ET			C26H26FNO	CCC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF	NSCXPXDWLZORPX-UHFFFAOYSA-N	No	6.7	387.2	0
44466638	JWH-122			C25H25NO	CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)C	HUKJQMKQFWYIHS-UHFFFAOYSA-N	No	6.7	355.194	0
66570720	1354631-24-5			C25H24FNO	CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCCCCF	IGBHZHCGWLHBAE-UHFFFAOYSA-N	No	6.3	373.184	0
13456592	3-epi-deoxynivalenol			C15H20O6	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO	LINOMUASTDIRTM-XMYRJTDVSA-N	No	-0.7	296.126	0
73050811	Byvalson			C46H55ClF2N6O7	CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O.C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl	VQOZRPUZPZVRTD-CFDXWCSSSA-N	Yes	NA	876.379	0
3627253	Arsenic(II) sulfide			As2S2	S=[As][As]=S	KKPLQJMNSIUAFP-UHFFFAOYSA-N	No	NA	213.787	0
20161	Isopropyl 4-hydroxybenzoate	C20343		C10H12O3	CC(C)OC(=O)C1=CC=C(C=C1)O	CMHMMKSPYOOVGI-UHFFFAOYSA-N	No	2.8	180.079	0
20240	Isobutyl 4-hydroxybenzoate	C20342		C11H14O3	CC(C)COC(=O)C1=CC=C(C=C1)O	XPJVKCRENWUEJH-UHFFFAOYSA-N	No	3.4	194.094	0
135461425	BIBF 1202			C30H31N5O4	CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)O)O	SDJMWYVJAVLZEG-UHFFFAOYSA-N	No	1.7	525.238	0
6426638	Rp-8-Br-cAMPS			C10H11BrN5O5PS	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=S)(O1)O	RBORURQQJIQWBS-UHFFFAOYSA-N	No	0.2	422.94	0
101079825	Acid Blue			C25H29N2NaO6S2	CCNC1=C(C=C(C=C1)C(C2C=CC(=NCC)C(=C2)C)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)O)C.[Na+]	VULXHBYNAGMUEJ-UHFFFAOYSA-M	Yes	NA	540.136	0
18776	ACID BLUE 113			C32H21N5Na2O6S2	C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+]	XPRMZBUQQMPKCR-UHFFFAOYSA-L	Yes	NA	681.073	0
10435589	JTT-553			C25H27F3N4O3	CC1(C(=NC2=C(N=C(N=C2O1)C(F)(F)F)N)C3=CC4=C(C=C3)C5(CCC(CC5)CC(=O)O)CC4)C	YFJNLPDVCDNOMJ-UHFFFAOYSA-N	No	5.2	488.204	0
5375469	4-Hydroxylamino-2,6-dinitrotoluene	C16392		C7H7N3O5	CC1=C(C=C(C=C1[N+](=O)[O-])NO)[N+](=O)[O-]	HTTDEAQRSCMCQS-UHFFFAOYSA-N	No	1.3	213.039	0
29574	4-Amino-2,6-dinitrotoluene	C16394		C7H7N3O4	CC1=C(C=C(C=C1[N+](=O)[O-])N)[N+](=O)[O-]	KQRJATLINVYHEZ-UHFFFAOYSA-N	No	1.1	197.044	0
9929889	137642-54-7			C26H26N2O	CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54	URKVBEKZCMUTQC-UHFFFAOYSA-N	No	5.5	382.205	0
57458892	335161-19-8			C24H20N2O	C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCC#N	VWVAIBKHFCUSMD-UHFFFAOYSA-N	No	4.9	352.158	0
4072355	162756-62-9			C22H15ClN2O	C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(C=C3)C(=O)Cl)C4=CC=CC=C4	PHMRAWURTKPWFB-UHFFFAOYSA-N	No	5.6	358.087	0
442977	sipeimine			C27H43NO3	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O	IQDIERHFZVCNRZ-LRCDAWNTSA-N	No	3.9	429.324	0
11652416	oleocanthal			C17H20O5	CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC=C(C=C1)O	VPOVFCBNUOUZGG-VAKDEWRISA-N	No	1.5	304.131	0
88523079	Mesoporphyrin IX dichloride			C34H36Cl2N4O2	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)Cl)CCC(=O)Cl)C)C)CC)C	YMMRUYYSVIOYCW-UHFFFAOYSA-N	No	6.6	602.222	0
75304568	mtCsA			C100H155N13O14P+	CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)CC2=CC=C(C=C2)C(=O)NCCCCCCNC(=O)CCCCC[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C	MTKHNPBOELNNPK-UHFFFAOYSA-O	No	14.9	1794.159	1
12961638	16423-68-0			C20H6I4Na2O5	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)[O-])I)I)[O-])I.[Na+].[Na+]	RAGZEDHHTPQLAI-UHFFFAOYSA-L	Yes	NA	879.619	0
4165	meticrane	D01605		C10H13NO4S2	CC1=C(C=C2C(=C1)CCCS2(=O)=O)S(=O)(=O)N	FNQQBFNIYODEMB-UHFFFAOYSA-N	No	0.5	275.029	0
66577115	61012-19-9			C59H84N16O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	XJWIEWPGHRSZJM-MGZASHDBSA-N	No	0.8	1208.645	0
260439	Cyclovirobuxine			C26H46N2O	CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)O)NC	GMNAPBAUIVITMI-ABNIRSKTSA-N	No	5.9	402.361	0
56645576	AZD-5069			C18H22F2N4O5S2	CC(C(CO)O)OC1=NC(=NC(=C1)NS(=O)(=O)N2CCC2)SCC3=C(C(=CC=C3)F)F	QZECRCLSIGFCIO-RISCZKNCSA-N	No	1.5	476.1	0
10178705	Besifloxacin			C19H21ClFN3O3	C1CCN(CC(C1)N)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F	QFFGVLORLPOAEC-SNVBAGLBSA-N	No	1.1	393.126	0
122370774	Gardnerol A			C19H16O7	COC(=O)CCC1=C(C=C(C=C1)OC2=C(C=CC3=C2OC(=O)C=C3)O)O	MVCLPZOZLXTNFI-UHFFFAOYSA-N	No	2.8	356.09	0
518659	Bis(2,3,3,3-tetrachloropropyl) ether			C6H6Cl8O	C(C(C(Cl)(Cl)Cl)Cl)OCC(C(Cl)(Cl)Cl)Cl	LNJXZKBHJZAIKQ-UHFFFAOYSA-N	No	5.1	377.787	0
10325960	Pyripyropene A			C31H37NO10	CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C	PMMQOFWSZRQWEV-UHFFFAOYSA-N	No	2.5	583.242	0
3635758	5,7-Difluoro-2-tetralone			C10H8F2O	C1CC2=C(C=C(C=C2CC1=O)F)F	HOUVATQQKYAEBB-UHFFFAOYSA-N	No	1.8	182.054	0
262097	Dunnione	C10337		C15H14O3	CC1C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)(C)C	WGENOABUKBFVAA-UHFFFAOYSA-N	No	2.5	242.094	0
135562691	Gonyautoxin I		"HMDB0033506;HMDB0033508"	C10H17N7O9S	C1C(C(C23N1C(=[N+](C(C2N=C(N3)N)COC(=O)N)[O-])N)(O)O)OS(=O)(=O)O	MVZZBUBVEGHJKI-UHFFFAOYSA-N	No	-7.2	411.081	0
46217347	Gonyautoxin III			C10H17N7O8S	C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O	ARSXTTJGWGCRRR-LJRZAWCWSA-N	No	-6	395.086	0
3016299	41762-76-9			C5H7ClN2O4S	CS(=O)(=O)N1CCN(C1=O)C(=O)Cl	ZWTPALHHEULAPI-UHFFFAOYSA-N	No	-0.1	225.982	0
517414	Chloramine-T trihydrate			C7H13ClNNaO5S	CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl.O.O.O.[Na+]	NZYOAGBNMCVQIV-UHFFFAOYSA-N	Yes	NA	281.01	0
44609731	Icotinib Hydrochloride			C22H22ClN3O4	C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4.Cl	PNNGXMJMUUJHAV-UHFFFAOYSA-N	Yes	NA	427.13	0
10407950	mebudipine			C20H24N2O6	CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC	YXPRKGBMFPQBDH-UHFFFAOYSA-N	No	3.5	388.163	0
5471129	489-32-7			C33H40O15	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O	TZJALUIVHRYQQB-UHFFFAOYSA-N	No	1.7	676.237	0
11178236	781661-94-7	D10164		C20H19BrN4O3	CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4.[Br-]	QBIYUDDJPRGKNJ-UHFFFAOYSA-M	Yes	NA	442.064	0
132601113	Subutinib			C24H29FN4O2	CCN1CCCC1CNC(=O)C2=C(NC(=C2C)C(=C3C4=C(C=CC(=C4)F)NC3=O)C)C	QSCPLWYAXUTLAA-STZFKDTASA-N	No	3.4	424.227	0
11993742	Acetaminophen mixture with Oxycodone			C26H30N2O6	CC(=O)NC1=CC=C(C=C1)O.CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O	RJEIGSKSSKIIHG-RKXJKUSZSA-N	Yes	NA	466.21	0
69322	Phenyl carbamate			C7H7NO2	C1=CC=C(C=C1)OC(=O)N	BSCCSDNZEIHXOK-UHFFFAOYSA-N	No	1.1	137.048	0
160565	3,5-Diiodothyropropionic acid			C15H12I2O4	C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CCC(=O)O)I	WONYMNWUJVKVII-UHFFFAOYSA-N	No	4.2	509.883	0
25197	Fluorodeoxycytidine			C9H12FN3O4	C1C(C(OC1N2C=C(C(=NC2=O)N)F)CO)O	IDYKCXHJJGMAEV-JXBXZBNISA-N	No	-1.5	245.081	0
16596	Vindoline			C25H32N2O6	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-KKFURDAFSA-N	No	1.3	456.226	0
154279	Alpinetin			C16H14O4	COC1=C2C(=O)CC(OC2=CC(=C1)O)C3=CC=CC=C3	QQQCWVDPMPFUGF-ZDUSSCGKSA-N	No	2.5	270.089	0
5319895	Fukugetin			C30H20O11	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O	GFWPWSNIXRDQJC-UHFFFAOYSA-N	No	4.5	556.101	0
7010568	H-ILE-ILE-OH			C12H24N2O3	CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)N	BCVIOZZGJNOEQS-XKNYDFJKSA-N	No	-1.8	244.179	0
667575	SCP-1			C15H12N2O5S	C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CC(=O)NC3=CC=C(C=C3)O	PUPNJSIFIXXJCH-UHFFFAOYSA-N	No	1.1	332.047	0
9817104	BGP-15 free base			C14H22N4O2	C1CCN(CC1)CC(CON=C(C2=CN=CC=C2)N)O	MVLOQULXIYSERZ-UHFFFAOYSA-N	No	0.6	278.174	0
46780572	Dechlorane 604			C13H4Br4Cl6	C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C3=C(C(=CC(=C3Br)Br)Br)Br	MJKPXVLBKDXXCK-UHFFFAOYSA-N	No	7.9	691.511	0
5282451	Pitavastatin calcium	D01862		C50H46CaF2N2O8	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.[Ca+2]	RHGYHLPFVJEAOC-FFNUKLMVSA-L	Yes	NA	880.285	0
6603931	MRS 1754			C26H26N6O4	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C#N	AJBBEYXFRYFVNM-UHFFFAOYSA-N	No	4.9	486.202	0
13263	Ametryn	C18700		C9H17N5S	CCNC1=NC(=NC(=N1)SC)NC(C)C	RQVYBGPQFYCBGX-UHFFFAOYSA-N	No	3	227.12	0
72793909	CHEMBL3613921			C14H11N3O3	C1=CC=C2C(=C1)C=CC=C2CN3C(=O)NC(=O)C(=O)N3	DNIURSGRFSKVEF-UHFFFAOYSA-N	No	1.8	269.08	0
9844700	Tramadol - acetaminophen			C24H34N2O4	CC(=O)NC1=CC=C(C=C1)O.CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O	YEYSQTFJKAWMNG-XMZRARIVSA-N	Yes	NA	414.252	0
53358090	UNII-LW6SP86BSL			C20H26N4O6S	C1CN(CC(N(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O	ABEIJMWLNYUWMD-KRWDZBQOSA-N	No	-4.5	450.157	0
16725999	BrP-LPA			C20H40BrO6P	CCCCCCCCCCCCCCCC(=O)OCC(CC(P(=O)(O)O)Br)O	HLVKVWDSLLFMSX-OYKVQYDMSA-N	No	6.3	486.175	0
5312137	su6656			C19H21N3O3S	CN(C)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)C2=CC3=CC4=C(N3)CCCC4	LOGJQOUIVKBFGH-YBEGLDIGSA-N	No	2.1	371.13	0
62726	Tribehenin	D04350	HMDB0046381	C69H134O6	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC	DMBUODUULYCPAK-UHFFFAOYSA-N	No	31.7	1059.018	0
23692351	Rosiglitazone sodium			C18H18N3NaO3S	CN(CCOC1=CC=C(C=C1)CC2C(=O)[N-]C(=O)S2)C3=CC=CC=N3.[Na+]	XFOHHIYSRDUSCX-UHFFFAOYSA-M	Yes	NA	379.097	0
66957473	flavone luteolin			C30H20O8	C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2.C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O	HYGKYXGLJBDJOX-UHFFFAOYSA-N	Yes	NA	508.116	0
102435719	AVT-18A			C39H35FNO10S4+	CC1=C(C2=C(C1CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)OC4=CC(=C(C=C4)OC(=O)CCCO[N+](=O)O)C(=O)OC(=CC=CC5=CC(=S)SS5)C	BYTHINBOTLJXCQ-UJUCMYBASA-N	No	6.5	824.113	1
9888141	MMP INHIBITOR V			C22H28N2O6	CCOCOCC(CC(C)C(=O)NO)NC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2	HDWWQELUBWGQGA-WMZOPIPTSA-N	No	2.6	416.195	0
5281659	Norswertianolin	C10089		C19H18O11	C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O	MYWLBRTZOYHDOU-FJMCMGCSSA-N	No	0.3	422.085	0
9884642	Naproxcinod	D09568		C18H21NO6	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-]	AKFJWRDCWYYTIG-ZDUSSCGKSA-N	No	4.1	347.137	0
50923862	UNII-NUM111M552			C25H21F2NO3	C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CC=C(CO)C4=CC=C(C=C4)F)O	HEHHPZYUXSFAPV-SMOXZEHUSA-N	No	4.4	421.149	0
119083	3-Hydroxypropylmercapturic acid			C8H15NO4S	CC(=O)NC(CSCCCO)C(=O)O	FMWPQZPFBAHHMB-ZETCQYMHSA-N	No	-0.5	221.072	0
9889172	AM-694			C20H19FINO	C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)C3=CC=CC=C3I	LFFIIZFINPPEMC-UHFFFAOYSA-N	No	5.3	435.05	0
11721842	Giripladib	D06600		C41H36ClF3N2O4S	C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=C(C=C(C=C4)Cl)C(=C3CCNS(=O)(=O)CC5=CC=CC=C5C(F)(F)F)CCCC6=CC=C(C=C6)C(=O)O	NHHBNHIPCSPSHQ-UHFFFAOYSA-N	No	10	744.204	0
163998	Bactenecin			C63H118N24O13S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)CCCN=C(N)N)C(C)CC)C(C)C)C(C)C	RHISNKCGUDDGEG-UHFFFAOYSA-N	No	-4	1482.875	0
10483858	SEGETALIN A			C31H43N7O6	CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C	YVUZOKYOUUCVBV-WJTDBPPMSA-N	No	2	609.327	0
19241	N-BUTYLBENZENESULFONAMIDE			C10H15NO2S	CCCCNS(=O)(=O)C1=CC=CC=C1	IPRJXAGUEGOFGG-UHFFFAOYSA-N	No	2.1	213.082	0
25235800	MK-0941			C22H28N4O9S2	CCS(=O)(=O)C1=NC=C(C=C1)OC2=CC(=CC(=C2)C(=O)NC3=NN(C=C3)C)OC(C)CO.CS(=O)(=O)O	PIDNRTWDGDJKSQ-UQKRIMTDSA-N	Yes	NA	556.13	0
9828310	Gemcitabine elaidate	D10222		C27H43F2N3O5	CCCCCCCCC=CCCCCCCCC(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)(F)F)O	HESSNRGIEVBPRB-QDDPNBLJSA-N	No	6.2	527.317	0
73057	Schisanhenol			C23H30O6	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OC	FYSHYFPJBONYCQ-QWHCGFSZSA-N	No	4.9	402.204	0
4126587	4-(Aminomethyl)-6,7-dimethoxycoumarin			C12H13NO4	COC1=C(C=C2C(=C1)C(=CC(=O)O2)CN)OC	AXXVGQYUBHDGBK-UHFFFAOYSA-N	No	0.3	235.084	0
3662	tetrahydrohyperforin		HMDB0030463	C35H52O4	CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C	KGSZHKRKHXOAMG-UHFFFAOYSA-N	No	9.6	536.387	0
54684555	Reutericyclin			C20H31NO4	CCCCCCCC=CC(=O)N1C(C(=C(C1=O)C(=O)C)O)CC(C)C	GNGSBVNLHSNSDF-LPQFERQCSA-N	No	5.1	349.225	0
54687243	Tetramic acid			C4H5NO2	C1C(=CC(=O)N1)O	RUXHWBMJNBBYNL-UHFFFAOYSA-N	No	-1	99.032	0
5315981	Cnidium lactone			C12H18O2	CCCCC1C2=CCCCC2C(=O)O1	MJPMPMZXJIZPRE-UHFFFAOYSA-N	No	2.8	194.131	0
24799919	3-amino-4-iodobenzamide			C7H7IN2O	C1=CC(=C(C=C1C(=O)N)N)I	FCKRJXJKNQKDRV-UHFFFAOYSA-N	No	0.8	261.96	0
11807503	3-AMINO-4-IODOBENZOIC ACID			C7H6INO2	C1=CC(=C(C=C1C(=O)O)N)I	MLHDNXRHJMQUOY-UHFFFAOYSA-N	No	1.4	262.944	0
9917013	CEP-1347			C33H33N3O5S2	CCSCC1=CC2=C(C=C1)N3C4CC(C(O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O	SCMLRESZJCKCTC-KMYQRJGFSA-N	No	4.4	615.186	0
75921	Perfluoropentanoic acid			C5HF9O2	C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O	CXZGQIAOTKWCDB-UHFFFAOYSA-N	No	2.9	263.983	0
44123436	N(1),N(12)-diacetylspermine		HMDB0062649	C14H32N4O2+2	CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C	NPDTUDWGJMBVEP-UHFFFAOYSA-P	No	-0.6	288.253	2
132679	Diacetylspermine			C14H32Cl2N4O2	CC(=O)NCCCNCCCCNCCCNC(=O)C.Cl.Cl	NQNXERHVLXYXRO-UHFFFAOYSA-N	Yes	NA	358.19	0
393111	SJG-136			C31H32N4O6	COC1=C(C=C2C(=C1)C(=O)N3CC(=C)CC3C=N2)OCCCOC4=C(C=C5C(=C4)N=CC6CC(=C)CN6C5=O)OC	RWZVMMQNDHPRQD-SFTDATJTSA-N	No	1.9	556.232	0
5487967	quercetin-5'-sulfonic acid			C15H10O10S	C1=C(C=C(C(=C1O)O)S(=O)(=O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	RFMFTAKHIJEMQC-UHFFFAOYSA-N	No	0.8	381.999	0
9908776	Hydroxy Celecoxib		HMDB0013995	C17H14F3N3O3S	C1=CC(=CC=C1CO)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F	ICRSYPPLGADZKA-UHFFFAOYSA-N	No	2.2	397.071	0
156422	Doramapimod	D03736		C31H37N5O3	CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5	MVCOAUNKQVWQHZ-UHFFFAOYSA-N	No	5.7	527.29	0
16220188	Pamapimod	D08963		C19H20F2N4O4	CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC(CCO)CCO	JYYLVUFNAHSSFE-UHFFFAOYSA-N	No	2.4	406.145	0
198521	69113-01-5			C7H12Cl3N3O2	C(CCl)N(CCCl)C(=O)N(CCCl)N=O	KIRNCVMRJCUYPS-UHFFFAOYSA-N	No	2.2	275	0
6850754	Kaltostat			C14H22O13	COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O	GKFPPCXIBHQRQT-UHFFFAOYSA-N	No	-3.7	398.106	0
137443	Cyclopentadienyl			C5H5	C1=C[CH]C=C1	HPYIUKIBUJFXII-UHFFFAOYSA-N	No	1.8	65.039	0
122186128	CHEMBL3604905			C21H22Cl2N2O5	CCCCCCCC(=O)OC1=C(C=C(C=C1)Cl)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl	AEUNIPNNPLWJKE-UHFFFAOYSA-N	No	6.6	452.091	0
14079468	13(18)-Oleanen-3-one			C30H48O	CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C)C	KPUDOJPVQQJLGI-CKARLABJSA-N	No	8.5	424.371	0
86038332	pentafluorophenacyl trifluoromethanesulfonate			C9H2F8O4S	C(C(=O)C1=C(C(=C(C(=C1F)F)F)F)F)OS(=O)(=O)C(F)(F)F	IIBYYEAFBVHVHQ-UHFFFAOYSA-N	No	2.8	357.955	0
6440181	Disufenton sodium	D03875		C11H13NNa2O7S2	CC(C)(C)[N+](=CC1=C(C=C(C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])[O-].[Na+].[Na+]	XLZOVRYBVCMCGL-BPNVQINPSA-L	Yes	NA	380.993	0
71750858	UNII-9EI1SIA8XV			C21H24FN3O7S	COC1=C2C(=CC(=C1N3CC4CCCN(C4C3)S(=O)(=O)O)F)C(=O)C(=CN2C5CC5)C(=O)O	NOSMZVFHCRCXNK-MEDUHNTESA-N	No	2.1	481.132	0
23345	1-Benzylisoquinoline			C16H13N	C1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32	IZTUINVRJSCOIR-UHFFFAOYSA-N	No	4.1	219.105	0
54685047	METHACYCLINE HYDROCHLORIDE	"C08029;D00849"		C22H23ClN2O8	CN(C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O.Cl	VXPSARQTYDZXAO-CCHMMTNSSA-N	Yes	NA	478.114	0
75495	2-Aminoethyl methacrylate hydrochloride			C6H12ClNO2	CC(=C)C(=O)OCCN.Cl	XSHISXQEKIKSGC-UHFFFAOYSA-N	Yes	NA	165.056	0
21786582	77872-41-4			C13H18N2O	CCN(C)CCC1=CNC2=C1C(=CC=C2)O	ORWQBKPSGDRPPA-UHFFFAOYSA-N	No	2.4	218.142	0
131750798	4'-O-methyl-(-)-epicatechin-3'-O-beta-glucuronide		HMDB0029180	C23H26O12	COCC1=C(C=C(C=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	FSEFRWXTJLHUBQ-QHZMYPFFSA-N	No	-0.1	494.142	0
31208	4-(phenylamino)phenol		HMDB0032597	C12H11NO	C1=CC=C(C=C1)NC2=CC=C(C=C2)O	JTTMYKSFKOOQLP-UHFFFAOYSA-N	No	2.8	185.084	0
441959	Biflorin	C08996	HMDB0002336	C16H18O9	CC1=CC(=O)C2=C(C(=C(C=C2O1)O)C3C(C(C(C(O3)CO)O)O)O)O	XTZWWMZDVUKEDJ-SPEJKDPOSA-N	No	-0.7	354.095	0
833	DL-Citrulline			C6H13N3O3	C(CC(C(=O)O)N)CNC(=O)N	RHGKLRLOHDJJDR-UHFFFAOYSA-N	No	-4.3	175.096	0
72521	Alkannin	C10292		C16H16O5	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C	NEZONWMXZKDMKF-JTQLQIEISA-N	No	3	288.1	0
45268446	FTY720P			C20H36NO5P	CCCCCCCCC1=CC=C(C=C1)CCCC(CO)(COP(=O)(O)O)N	DQKSVFVIWBOSPM-UHFFFAOYSA-N	No	1.1	401.233	0
169202	Grandisol			C10H18O	CC(=C)C1CCC1(C)CCO	SJKPJXGGNKMRPD-VHSXEESVSA-N	No	2.9	154.136	0
3033834	(E)-Phosphamidon			C10H19ClNO5P	CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl	RGCLLPNLLBQHPF-CMDGGOBGSA-N	No	1.3	299.069	0
16048656	FM0F67	D10120		C34H44N6O10S2Sr	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.O.O.O.O.[Sr+2]	NCGHIAKEJNQSMS-QLGOZJDFSA-N	Yes	NA	848.162	0
130564	Esomeprazole magnesium	D05259		C34H36MgN6O6S2	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]	KWORUUGOSLYAGD-UHFFFAOYSA-N	Yes	NA	712.199	0
7877	N-TERT-BUTYLACRYLAMIDE			C7H13NO	CC(C)(C)NC(=O)C=C	XFHJDMUEHUHAJW-UHFFFAOYSA-N	No	1.1	127.1	0
9548590	Chenodiol			C24H39O4-	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-BSWAIDMHSA-M	No	5.6	391.285	-1
9849735	Sonolisib			C29H35NO8	CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CN(CC=C)CC=C)C4=C(C3=O)O)COC)C)C	QIUASFSNWYMDFS-NILGECQDSA-N	No	1.7	525.236	0
23146122	NBD-COCl			C9H7ClN4O4	CN(CC(=O)Cl)C1=CC=C(C2=NON=C12)[N+](=O)[O-]	BLKGIXBLRWZLKS-UHFFFAOYSA-N	No	1.7	270.016	0
71752714	Triclosan glucuronide		HMDB0061386	C18H15Cl3O8	C1=CC(=C(C=C1Cl)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC3=C(C=C(C=C3)Cl)Cl	DNYVWBJVOYZRCX-RNGZQALNSA-N	No	3.4	463.983	0
21631105	Oxypaeoniflorin			C23H28O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O	FCHVXNVDFYXLIL-WRJNSLSBSA-N	No	-1.4	496.158	0
54692967	Ledermix			C42H48ClFN2O14	CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O.CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O	WIYLKSUHHVWEBH-UJBLPVLWSA-N	Yes	NA	858.278	0
66722211	tetrahydroisoxazolopyridine			C6H8N2O	C1C2C(=CC=CN2)NO1	JESPVWQLDNPUQU-UHFFFAOYSA-N	No	0.7	124.064	0
87798139	arachidic acid behenic acid			C42H84O4	CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCC(=O)O	KAHRQPGKVRVNQV-UHFFFAOYSA-N	Yes	NA	652.637	0
26194552	3'-O-Methyltaxifolin			C16H14O7	COC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	JWYULKXTGMJKKM-JKSUJKDBSA-N	No	1.8	318.074	0
147806	Dihydroflavonol	C15570		C15H12O3	C1=CC=C(C=C1)C2C(C(=O)C3=CC=CC=C3O2)O	YEDFEBOUHSBQBT-UHFFFAOYSA-N	No	2.4	240.079	0
53477852	Palmitoleoyl coenzyme A		"HMDB0004149;HMDB0006532"	C37H64N7O17P3S	CCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	QBYOCCWNZAOZTL-KTKRTIGZSA-N	No	0.8	1003.329	0
9548870	ursane			C30H52	CC1CCC2(CCC3(C(C2C1C)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C	OOTXFYSZXCPMPG-BMYLZFHVSA-N	No	11.5	412.407	0
12309350	Dracocephaloside			C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	VNTMXJLNIJFLIF-QNDFHXLGSA-N	No	0.5	448.101	0
18147	m-Hydroxyephedrine			C10H15NO2	CC(C(C1=CC(=CC=C1)O)O)NC	KEEFJRKWMCQJLN-UHFFFAOYSA-N	No	0.6	181.11	0
42641638	Ile-Gln-Pro			C16H28N4O5	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)O)N	OVPYIUNCVSOVNF-ZPFDUUQYSA-N	No	-4.1	356.206	0
12136798	tucidinostat	D10993		C22H19FN4O2	C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N	SZMJVTADHFNAIS-BJMVGYQFSA-N	No	2.3	390.149	0
11775704	9-Phenanthreneboronic Acid			C14H11BO2	B(C1=CC2=CC=CC=C2C3=CC=CC=C13)(O)O	JCDAUYWOHOLVMH-UHFFFAOYSA-N	No	NA	222.085	0
57987388	UNII-RY5QK2J15V			C26H31ClF3NO2	CC(C)CCC(C1=CC=C(C=C1)Cl)N2CCC(CC2C3=CC=C(C=C3)C(F)(F)F)CC(=O)O	VMVWLAPASRQXFL-QFWMQHCXSA-N	No	4.8	481.2	0
44324956	Somatostatin receptor ligand			C76H104N18O19S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O	NHXLMOGPVYXJNR-ULWVLGNYSA-N	No	-3.1	1636.717	0
4928	prometon	C14186		C10H19N5O	CC(C)NC1=NC(=NC(=N1)OC)NC(C)C	ISEUFVQQFVOBCY-UHFFFAOYSA-N	No	3	225.159	0
336327	Medicarpin	C10503		C16H14O4	COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O	NSRJSISNDPOJOP-BBRMVZONSA-N	No	2.6	270.089	0
6102329	Cadmium Hydrate			CdH2O	O.[Cd]	HUKFCVYEXPZJJZ-UHFFFAOYSA-N	Yes	NA	131.914	0
564973	Carbamate A			C12H17NO2	CCCCN(C)C(=O)OC1=CC=CC=C1	PIYQZICAYWIHGV-UHFFFAOYSA-N	No	2.8	207.126	0
9833519	UNII-8L3OAJ1R5A			C40H47N11O6	CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3NCC(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)NCCNC(=O)NC6CCN(CC6)C7=CC=CC=N7)O)O	ZOTHAEBAWXWVID-HXEFRTELSA-N	No	2.9	777.371	0
17950432	80489-90-3			C21H24O4	CC(=CCC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)OC)C	CTNFTPUIYFUXBE-UHFFFAOYSA-N	No	5.8	340.167	0
6438503	4-Hydroxyderricin			C21H22O4	CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)C	XDKYBPGIBVMHHB-KPKJPENVSA-N	No	5.4	338.152	0
132531944	Rhodanthenone B			C19H20O11	C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O	YLCZDGAWLXERHP-CAEUUNHDSA-N	No	0.2	424.101	0
13152999	Cholesterol nitrite			C27H45NO2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)ON=O)C)C	YVTKHIPNKFYNJY-DPAQBDIFSA-N	No	9	415.345	0
6399893	Psammaplin A			C22H24Br2N4O6S2	C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C=C2)O)Br)Br)O	LMAFSGDNHVBIHU-HJTNQMAYSA-N	No	4.8	663.948	0
129629086	cedron			C15H24O	CC1CCC23CC1C(C2C(=O)CC3C)(C)C	YMIXMXXCGJNLMN-SGOHARFASA-N	No	4	220.183	0
14048405	4-hydroxynonal			C9H18O2	CCCCCC(CCC=O)O	JKDRLGCUTJVKCE-UHFFFAOYSA-N	No	1.7	158.131	0
135413542	Ceftobiprole	D08885		C20H22N8O6S2	C1CNCC1N2CCC(=CC3=C(N4C(C(C4=O)NC(=O)C(=NO)C5=NSC(=N5)N)SC3)C(=O)O)C2=O	VOAZJEPQLGBXGO-SDAWRPRTSA-N	No	-2.4	534.11	0
129660676	hydroxyergocalciferol			C28H44O2	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)(O)O)C	MMHAJDMCLKSMTK-NNCCNMNNSA-N	No	6.7	412.334	0
72830	Succinimide, 2-phthalimido-			C12H8N2O4	C1C(C(=O)NC1=O)N2C(=O)C3=CC=CC=C3C2=O	VSNMIAXOGBPRIQ-UHFFFAOYSA-N	No	0	244.048	0
15181202	UNII-6LUM696811			C60H114O8	CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	IJCWFDPJFXGQBN-RYNSOKOISA-N	No	24.3	962.851	0
129704148	biotin pantothenate			C19H31N3O8S	CC(C)(CO)C(C(=O)NCCC(=O)OOC(=O)CCCCC1C2C(CS1)NC(=O)N2)O	PETSICGBKKBXMR-BHTHQVBYSA-N	No	-0.1	461.183	0
213053	Cimicoxib			C16H13ClFN3O3S	COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F	KYXDNECMRLFQMZ-UHFFFAOYSA-N	No	2.9	381.035	0
6096870	Indicaxanthin	C08549		C14H16N2O6	C1CC([N+](=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]	RJIIQBYZGJSODH-QWRGUYRKSA-N	No	0.4	308.101	0
5362449	Levomethorphan		HMDB0001920	C18H25NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC	MKXZASYAUGDDCJ-CGTJXYLNSA-N	No	3.4	271.194	0
136353623	hydroxydeoxyguanosine			C10H13N5O5	C1C(C(OC1(N2C=NC3=C2N=C(NC3=O)N)O)CO)O	KERZOWOHCQAIIW-LBACSGLVSA-N	No	-2.5	283.092	0
51031035	EHop-016			C25H30N6O	CCN1C2=C(C=C(C=C2)NC3=NC(=NC=C3)NCCCN4CCOCC4)C5=CC=CC=C51	AFTZZRFCMOAFCR-UHFFFAOYSA-N	No	4.1	430.248	0
146571	Escitalopram oxalate	D02567		C22H23FN2O5	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O	KTGRHKOEFSJQNS-BDQAORGHSA-N	Yes	NA	414.159	0
129782045	chromium malate			C12H18Cr2O15	C(C(C(=O)O)O)C(=O)O.C(C(C(=O)O)O)C(=O)O.C(C(C(=O)O)O)C(=O)O.[Cr].[Cr]	HSXQKWWEUVRDQN-UHFFFAOYSA-N	Yes	NA	505.946	0
71592695	Saquinavir-NO			C38H49N7O7	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O[N+](=O)[O-]	SPHXNRBWPVEVAS-JDCKTFQSSA-N	No	5.2	715.369	0
13235	1-Adamantanecarboxylic acid			C11H16O2	C1C2CC3CC1CC(C2)(C3)C(=O)O	JIMXXGFJRDUSRO-UHFFFAOYSA-N	No	2.6	180.115	0
176596	Momordin Ic			C41H64O13	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)O)C	HWYBGIDROCYPOE-WEAQAMGWSA-N	No	4.6	764.435	0
49767028	Lychnopholide			C20H22O6	CC=C(C)C(=O)OC1CC2(C(=O)C=C(O2)C(=CC3C1C(=C)C(=O)O3)C)C	QATUWZPYBIHFFR-UVXIKMMUSA-N	No	2.4	358.142	0
49837194	CHEMBL1231478			C16H18BNO6S	B(C(CC1=CC=CC(=C1)C(=O)O)NS(=O)(=O)CC2=CC=CC=C2)(O)O	LCKOZWBVAVBOPR-HNNXBMFYSA-N	No	NA	363.095	0
72051	Eberconazole	D07882		C18H14Cl2N2	C1CC2=CC(=CC(=C2C(C3=CC=CC=C31)N4C=CN=C4)Cl)Cl	MPTJIDOGFUQSQH-UHFFFAOYSA-N	No	4.9	328.053	0
179851	130104-32-4	D07884		C18H15Cl2N3O3	C1CC2=CC(=CC(=C2C(C3=CC=CC=C31)N4C=CN=C4)Cl)Cl.[N+](=O)(O)[O-]	DPHMSVRBAXJSPF-UHFFFAOYSA-N	Yes	NA	391.049	0
157313	Epinastine hydrochloride	D01713		C16H16ClN3	C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N.Cl	VKXSGUIOOQPGAF-UHFFFAOYSA-N	Yes	NA	285.103	0
129800703	N,N-diacetyllactosamine			C16H27NO12	CC(=O)N(C1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)C	CHSIVARNDDGHOZ-SYSJEBFASA-N	No	-4.8	425.153	0
101718870	Anhuienoside E			C60H98O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	SOTFXULWLIWHRG-XOKRWLMCSA-N	No	-0.8	1234.635	0
14036569	Hederasaponin B		HMDB0036964	C59H96O25	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	NVSLBOBPSCMMSO-UHFFFAOYSA-N	No	-0.7	1204.624	0
18982616	diaminophenothiazine			C12H11N3S	C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3N)N	KPYHKEZPEDJERZ-UHFFFAOYSA-N	No	2.2	229.067	0
5317756	Glycycoumarin		HMDB0038225	C21H20O6	CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)O)C	NZYSZZDSYIBYLC-UHFFFAOYSA-N	No	4.4	368.126	0
3787294	Arachidoyl Ethanolamide			C22H45NO2	CCCCCCCCCCCCCCCCCCCC(=O)NCCO	AUJVQJHODMISJP-UHFFFAOYSA-N	No	8.3	355.345	0
12021	Dimethyl carbonate		HMDB0029580	C3H6O3	COC(=O)OC	IEJIGPNLZYLLBP-UHFFFAOYSA-N	No	0.5	90.032	0
101256352	MS-325			C32H42N3O13P	C1CC(CCC1P(=O)(O)OC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3	VCEPQOMQOCPLHN-AREMUKBSSA-N	No	-5	707.246	0
688674	3',4'-Dimethoxyflavone			C17H14O4	COC1=C(C=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)OC	ZGHORMOOTZTQFL-UHFFFAOYSA-N	No	3.5	282.089	0
17307	ETHYL PICOLINATE			C8H9NO2	CCOC(=O)C1=CC=CC=N1	FQYYIPZPELSLDK-UHFFFAOYSA-N	No	0.9	151.063	0
20034742	POTASSIUM DIFORMATE			C2H2K2O4	C(=O)[O-].C(=O)[O-].[K+].[K+]	MKSMEGFVJFHTAL-UHFFFAOYSA-L	Yes	NA	167.923	0
6450879	Bavachalcone			C20H20O4	CC(=CCC1=C(C=C(C(=C1)C(=O)C=CC2=CC=C(C=C2)O)O)O)C	BLZGPHNVMRXDCB-UXBLZVDNSA-N	No	5.1	324.136	0
68589921	prenylchalcone			C20H20O	CC(=CCC1=CC=CC=C1C=CC(=O)C2=CC=CC=C2)C	OEKHRHDLXBHAFM-UHFFFAOYSA-N	No	5.6	276.151	0
71609288	Ziyuglycoside I			C41H66O13	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	WCHBFWOEFOZHMK-MLHVESHNSA-N	No	2.6	766.45	0
71773126	ziyuglycoside II			C35H56O8	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1(C)O)C)C(=O)O	MFIXLWYJTVEVGO-YHGWSDCJSA-N	No	4.4	604.398	0
9939892	Elobixibat	D10796		C36H45N3O7S2	CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)NC(C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC	XFLQIRAKKLNXRQ-UUWRZZSWSA-N	No	7.1	695.27	0
10161381	AZD-9056			C24H35ClN2O2	C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=CC(=C4)CCCNCCCO)Cl	HSQAARMBHJCUOK-UHFFFAOYSA-N	No	4.6	418.239	0
9953940	Fipronil Sulfide			C12H4Cl2F6N4S	C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F	FQXWEKADCSXYOC-UHFFFAOYSA-N	No	5.5	419.944	0
22673275	Fipronil Desulfinyl			C12H4Cl2F6N4	C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)C(F)(F)F)N)Cl)C(F)(F)F	JWKXVHLIRTVXLD-UHFFFAOYSA-N	No	4.6	387.972	0
124201806	Pirimiphos			C9H16N3O2PS2	CCN(CC)C1=NC(=CC(=N1)OP(=S)(O)S)C	NLGZLPPAEOXLKC-UHFFFAOYSA-N	No	4.1	293.042	0
38254	1,2,3,4,7-PENTACHLORODIBENZO-P-DIOXIN			C12H3Cl5O2	C1=CC2=C(C=C1Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	WRNGAZFESPEMCN-UHFFFAOYSA-N	No	7.8	355.855	0
5329099	Orantinib			C18H18N2O3	CC1=C(NC(=C1CCC(=O)O)C)C=C2C3=CC=CC=C3NC2=O	NHFDRBXTEDBWCZ-ZROIWOOFSA-N	No	2.2	310.132	0
10309034	Phenanthridinium, 3,8-diamino-5-ethyl-6-phenyl-, azide			C21H20N6	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[N-]=[N+]=[N-]	KSZKQMLUNDLTEV-UHFFFAOYSA-O	Yes	NA	356.175	0
93198	Melamine cyanurate			C6H9N9O3	C1(=NC(=NC(=N1)N)N)N.C1(=O)NC(=O)NC(=O)N1	ZQKXQUJXLSSJCH-UHFFFAOYSA-N	Yes	NA	255.083	0
521963	7-chloroquinoline			C9H6ClN	C1=CC2=C(C=C(C=C2)Cl)N=C1	QNGUPQRODVPRDC-UHFFFAOYSA-N	No	2.9	163.019	0
16739249	CHEMBL541185			C11H10N4O2	CN1C2=C(C(=O)N(C1=O)C)NC3=C2N=CC=C3	DTSCLFDGIVWOGR-UHFFFAOYSA-N	No	0.3	230.08	0
9882793	calindol			C21H20N2	CC(C1=CC=CC2=CC=CC=C21)NCC3=CC4=CC=CC=C4N3	JLPWXRZETODYFC-OAHLLOKOSA-N	No	4.6	300.163	0
148195	Lonafarnib	D04768		C27H31Br2ClN4O2	C1CN(CCC1CC(=O)N2CCC(CC2)C3C4=C(C=C(C=C4CCC5=CC(=CN=C35)Br)Cl)Br)C(=O)N	DHMTURDWPRKSOA-RUZDIDTESA-N	No	4.8	638.048	0
159324	Tipifarnib	D03720		C27H22Cl2N4O	CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N	PLHJCIYEEKOWNM-HHHXNRCGSA-N	No	4.1	488.117	0
9961192	L-161,982			C32H29F3N4O4S2	CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F	MMDNKTXNUZFVKD-UHFFFAOYSA-N	No	7.3	654.158	0
20560	3-methylbut-2-enamide			C5H9NO	CC(=CC(=O)N)C	WHNPOQXWAMXPTA-UHFFFAOYSA-N	No	0.6	99.068	0
92158	LUPENONE	C16990		C30H48O	CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C	GRBHNQFQFHLCHO-BHMAJAPKSA-N	No	9.6	424.371	0
101749	Galgravin			C22H28O5	CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	JLJAVUZBHSLLJL-DQEHQXCCSA-N	No	4.4	372.194	0
151811	6-Hydroxybenzothiazole			C7H5NOS	C1=CC2=C(C=C1O)SC=N2	ORIIXCOYEOIFSN-UHFFFAOYSA-N	No	1.7	151.009	0
135460621	552309-42-9			C19H20N4O3S2	CCC1=C(N=C(NC1=O)SCC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC)C	QSIYTNYMBWYHAA-UHFFFAOYSA-N	No	3.3	416.098	0
5282831	hexadeca-4,7,10,13-tetraenoic acid			C16H24O2	CCC=CCC=CCC=CCC=CCCC(=O)O	IVTCJQZAGWTMBZ-GFRMADBLSA-N	No	4.3	248.178	0
32184	Triazophos	C18657		C12H16N3O3PS	CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2	AMFGTOFWMRQMEM-UHFFFAOYSA-N	No	3.5	313.065	0
10771	Chrysoidine	C19369		C12H13ClN4	C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N.Cl	MCTQNEBFZMBRSQ-UHFFFAOYSA-N	Yes	NA	248.083	0
86277879	iFit4			C46H60N2O10	COC1=C(C=C(C=C1)CCC(C2=CC(=CC=C2)OCCN3CCOCC3)OC(=O)C4CCCCN4C(=O)C(C5CCCC=C5)C6=CC(=C(C(=C6)OC)OC)OC)OC	LMMQNDBBWIKJQS-PWFWCOMKSA-N	No	7.5	800.425	0
9576142	Chloroisonitrous acetone			C3H4ClNO2	CC(=O)C(=NO)Cl	KCMDLQKACKNGMB-HYXAFXHYSA-N	No	1.5	120.993	0
58298316	cc-223			C21H27N5O3	CC(C)(C1=NC=C(C=C1)C2=CN=C3C(=N2)N(C(=O)CN3)C4CCC(CC4)OC)O	UFKLYTOEMRFKAD-UHFFFAOYSA-N	No	1.1	397.211	0
3034917	CT-15			C33H54O7	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)OC(=O)CCC(=O)O)C)O)OC(=O)C)C	BRZHTUISXPQTLF-QYEGGRDRSA-N	No	7.5	562.387	0
6440940	Valerenic acid	C09743		C15H22O2	CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O	FEBNTWHYQKGEIQ-SUKRRCERSA-N	No	3.2	234.162	0
9961205	Atecegatran metoxil			C22H23ClF2N4O5	CON=C(C1=CC=C(C=C1)CNC(=O)C2CCN2C(=O)C(C3=CC(=CC(=C3)Cl)OC(F)F)O)N	XSNMGLZVFNDDPW-ZWKOTPCHSA-N	No	2.8	496.133	0
8385	2,4-DINITROANISOLE	C21159		C7H6N2O5	COC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	CVYZVNVPQRKDLW-UHFFFAOYSA-N	No	2	198.028	0
73755225	SC-435			C36H55N2O6S+	CCCCC1(CS(=O)(=O)C2=CC(=C(C=C2C(C1O)C3=CC=C(C=C3)OCCCC[N+]45CCN(CC4)CC5)OC)OC)CCCC	PHAUFFBQHZENJE-VSJLXWSYSA-N	No	6.4	643.378	1
6426855	Acylcarnitine C18:0			C25H49NO4	CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	FNPHNLNTJNMAEE-UHFFFAOYSA-N	No	8.8	427.366	0
8097	111-18-2			C10H24N2	CN(C)CCCCCCN(C)C	TXXWBTOATXBWDR-UHFFFAOYSA-N	No	1.7	172.194	0
40579073	cholestenoic acid			C27H44O3	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	WVXOMPRLWLXFAP-KQOPCUSDSA-N	No	7.1	416.329	0
16070077	PDE-4 Inhibitors			C23H25N3O4	CC1=C(N=CC=C1)C(=O)NCC2=COC(=N2)C3=CC(=C(C=C3)OC)OC4CCCC4	CHZXTPSRFXWGKD-UHFFFAOYSA-N	No	3.6	407.185	0
9949212	H-ILE-PRO-PRO-OH			C16H27N3O4	CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)N	FQYQMFCIJNWDQZ-CYDGBPFRSA-N	No	-1.7	325.2	0
638309	Coumestan			C15H8O3	C1=CC=C2C(=C1)C3=C(O2)C4=CC=CC=C4OC3=O	JBIZUYWOIKFETJ-UHFFFAOYSA-N	No	3.5	236.047	0
3664	hypocrellin a			C30H26O10	CC(=O)C1C2=C(C(=C3C(=O)C=C(C4=C5C(=CC(=O)C6=C(C(=C(CC1(C)O)C(=C56)C2=C43)OC)O)OC)OC)O)OC	VANSZAOQCMTTPB-UHFFFAOYSA-N	No	4	546.153	0
9609	Diethyl sulfide	C02272	HMDB0031666	C4H10S	CCSCC	LJSQFQKUNVCTIA-UHFFFAOYSA-N	No	1.9	90.05	0
102453871	Acarviostatin II03			C56H94N2O40	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(C=C3CO)NC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)O)CO)CO)CO)CO)C)O)O)CO)O)O)NC9C=C(C(C(C9O)O)O)CO	CEVDATOXBXMRCL-XJDNPOKKSA-N	No	-18.8	1434.538	0
70320	2-(Bromomethyl)naphthalene			C11H9Br	C1=CC=C2C=C(C=CC2=C1)CBr	RUHJZSZTSCSTCC-UHFFFAOYSA-N	No	3.7	219.989	0
129820981	N-methyl-2,3-diamino-6-phenyl-dihydrophenanthridine			C20H21N3	CN1C2=CC(C(CC2=C3C=CC=CC3=C1C4=CC=CC=C4)N)N	ZNPPZCCWMAVDGY-UHFFFAOYSA-N	No	1.5	303.174	0
61526	Dinitrogen trioxide			N2O3	N(=O)[N+](=O)[O-]	LZDSILRDTDCIQT-UHFFFAOYSA-N	No	-0.1	75.991	0
70379	1-Methylanthraquinone			C15H10O2	CC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O	RBGUKBSLNOTVCD-UHFFFAOYSA-N	No	3.2	222.068	0
8004	1-PENTENE			C5H10	CCCC=C	YWAKXRMUMFPDSH-UHFFFAOYSA-N	No	2.4	70.078	0
176473	Octadecadienoic acid, methyl ester			C19H34O2	CCCCCCCCCCCCCC=CC=CC(=O)OC	NYSGGOVWVWBZAA-UHFFFAOYSA-N	No	8	294.256	0
166872	4-Allyl-1,2-diacetoxybenzene			C13H14O4	CC(=O)OC1=C(C=C(C=C1)CC=C)OC(=O)C	OLBAYJUQWFSQAY-UHFFFAOYSA-N	No	2.1	234.089	0
137704649	FV-162			C25H28F4N4O7S	CC1=NC=C(S1)C(=O)NC(COC(F)F)C(=O)NC(COC(F)F)C(=O)NC(CC2=CC=CC=C2)C(=O)C3(CO3)C	HCDMHOLIZBPLBM-RKEPPDDRSA-N	No	3	604.161	0
7276371	Gly-Pro-Ala			C10H17N3O4	CC(C(=O)O)NC(=O)C1CCCN1C(=O)CN	GGLIDLCEPDHEJO-BQBZGAKWSA-N	No	-4.6	243.122	0
9811493	BIIE 0246			C49H57N11O6	C1CCC(C1)(CC(=O)NC(CCCN=C(N)N)C(=O)NCCN2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)N5CCN(CC5)C6C7=CC=CC=C7C(=O)NC8=CC=CC=C68	RSJAXPUYVJKAAA-JPGJPTAESA-N	No	3.8	895.449	0
134827609	Ala-Asn-Gly-Glu-Val-Ala-Gln-Trp-Arg			C44H67N15O14	CC(C)C(C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(C)N	MVOPKVURSLNAJK-SRWUAGRASA-N	No	-7.3	1029.499	0
18220835	Gln-Trp-Arg			C22H32N8O5	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)N)N	NSEKYCAADBNQFE-UHFFFAOYSA-N	No	-4.7	488.25	0
10198171	2-MPPA			C8H14O4S	C(CC(CCC(=O)O)C(=O)O)CS	FNLNSQHJKVQCBP-UHFFFAOYSA-N	No	0.6	206.061	0
3000320	Corynantheine			C22H26N2O3	COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC	TZUGIFAYWNNSAO-CPHCKLLXSA-N	No	3.2	366.194	0
5311184	Pranlukast hemihydrate			C27H25N5O5	C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O	BNGZNZUNROGDHT-UHFFFAOYSA-N	Yes	NA	499.186	0
5360776	Sucrose laurate			C24H44O12	CCCCCCCCCCCC(=O)OC1(C(C(C(C(O1)CO)O)O)O)C2(C(C(C(O2)CO)O)O)CO	GCSPRLPXTPMSTL-IBDNADADSA-N	No	1	524.283	0
51358113	Torin 2			C24H15F3N4O	C1=CC(=CC(=C1)N2C(=O)C=CC3=CN=C4C=CC(=CC4=C32)C5=CN=C(C=C5)N)C(F)(F)F	GUXXEUUYCAYESJ-UHFFFAOYSA-N	No	4.4	432.12	0
58853307	N-Monodesmethyl bedaquiline			C31H29BrN2O2	CNCCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O	GOBOQBZOZDRXCQ-BVRKHOPBSA-N	No	6.7	540.141	0
23757181	Angoroside C			C36H48O19	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O	KLQXMRBGMLHBBQ-DQTDZZOCSA-N	No	-1.4	784.279	0
72571	Redoxal			C28H24N2O6	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC3=CC=CC=C3C(=O)O)OC)NC4=CC=CC=C4C(=O)O	IQZIRNIZQHVBMB-UHFFFAOYSA-N	No	6.7	484.163	0
129670773	acamprosate alcohol			C5H11NO5S	CC(=O)NCCC(O)S(=O)(=O)O	SEYIPVBPHMFDQO-UHFFFAOYSA-N	No	-1.7	197.036	0
3453585	1,3-Dipalmitoyl-2-oleoylglycerol			C53H100O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	FDCOHGHEADZEGF-UHFFFAOYSA-N	No	22.1	832.752	0
11053	Violacein	C21136		C20H13N3O3	C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)O	SHLJIZCPRXXHHZ-UHFFFAOYSA-N	No	2.7	343.096	0
22595997	silyl propionate			C3H5O2Si	CCC(=O)O[Si]	QVZAUBIBVSOJKD-UHFFFAOYSA-N	No	NA	101.006	0
16200124	Alloferon			C52H76N22O16	CC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)O)NC(=O)CNC(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC3=CN=CN3)NC(=O)CNC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC4=CN=CN4)N	XCAPMVINJNSTAF-WXPUDEETSA-N	No	-9.3	1264.581	0
135873213	CHEMBL1088704			C16H10N4O5	C1=CC2=C(C=C1[N+](=O)[O-])C(=C(N2)O)C3=C(C4=C(N3)C=CC(=C4)O)N=O	KDYHYRKDQJLNGS-UHFFFAOYSA-N	No	2.7	338.065	0
59509752	Mirogabalin			C12H19NO2	CCC1=CC2C(C1)CC2(CC(=O)O)CN	FTBQORVNHOIASH-CKYFFXLPSA-N	No	-1.7	209.142	0
9585336	[(2-hexylcyclopentylidene)amino]thiourea			C12H23N3S	CCCCCCC1CCCC1=NNC(=S)N	OWGUSBISUVLUJF-SDNWHVSQSA-N	No	3.3	241.161	0
21969474	L-Valine Glycine			C7H16N2O4	CC(C)C(C(=O)O)N.C(C(=O)O)N	NYOGGQBMEGUVIX-WCCKRBBISA-N	Yes	NA	192.111	0
6604443	R-Bambuterol			C18H29N3O5	CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O	ANZXOIAKUNOVQU-HNNXBMFYSA-N	No	1.2	367.211	0
10260153	Anemarsaponin BIII			C45H74O18	CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O	ROHLIYKWVMBBFX-XBGLVRSLSA-N	No	0.9	902.488	0
3272925	Schidigerasaponin D5		HMDB0036248	C39H64O13	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1	MMTWXUQMLQGAPC-UHFFFAOYSA-N	No	3.3	740.435	0
7329	Fenticlor	D04164		C12H8Cl2O2S	C1=CC(=C(C=C1Cl)SC2=C(C=CC(=C2)Cl)O)O	ANUSOIHIIPAHJV-UHFFFAOYSA-N	No	4.5	285.962	0
101688128	Trifloroside			C35H42O20	CC(=O)OCC1C(C(C(C(O1)OC2C(C3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	RMBMLYUFYBZPCX-XQARLGSBSA-N	No	0.5	782.227	0
46174003	Rindoside	C17919		C35H42O21	CC(=O)OCC1C(C(C(C(O1)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	XINNQYBYFFJBAM-OBOKACSWSA-N	No	-0.6	798.222	0
2762649	Ethidium monoazide bromide			C21H18BrN5	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=[N+]=[N-])N.[Br-]	GHUXAYLZEGLXDA-UHFFFAOYSA-N	Yes	NA	419.075	0
129636183	diphosphoinositol			C6H10O10P2	C1(C(C(C(C(C1O)(O)P(=O)=O)(O)P(=O)=O)O)O)O	SMQSQTJLQFRDFT-GTTIYYRPSA-N	No	-4.9	303.975	0
129668924	s-allyl cysteine sulfoxide			C6H11NO3S2	C=CCS(=O)OC(=O)C(CS)N	CPUZZTUWHQRWRL-UHFFFAOYSA-N	No	-0.3	209.018	0
67016608	ELQ-300			C24H17ClF3NO4	CC1=C(C(=O)C2=CC(=C(C=C2N1)OC)Cl)C3=CC=C(C=C3)OC4=CC=C(C=C4)OC(F)(F)F	WZDNKHCQIZRDKW-UHFFFAOYSA-N	No	6.9	475.08	0
49765254	1256963-02-6			C22H29ClN8	CC(C)C1=C(C(=NN1)Cl)C2=NC(=NC=C2)NC3=NC=C(C=C3)N4CCC(CC4)N(C)C	JKFGTURSEBTJIZ-UHFFFAOYSA-N	No	4.1	440.22	0
6850841	Cola extract			C30H32N8O10	CN1C=NC2=C1C(=O)NC(=O)N2C.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	ARZZCNOXWVJBLG-UHFFFAOYSA-N	Yes	NA	664.224	0
3010606	(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)tetrahydrofuran-2-carbonitrile			C11H13N7O3	C1C(C(OC1N2C=NC3=C2N=C(N=C3N)N)(CO)C#N)O	UAXOQYIVDJZULU-WGDKSQQYSA-N	No	-0.9	291.108	0
5910817	NSC700127			C15H12O4	C1=CC=C(C=C1)OC(=O)C=CC2=CC(=C(C=C2)O)O	LDBPIZIYTBIRPM-VQHVLOKHSA-N	No	3	256.074	0
130855	126128-35-6			C6H7N3O2	C1CONC2=C1C=NC(=O)N2	OQCFWECOQNPQCG-UHFFFAOYSA-N	No	-0.4	153.054	0
176475	Ulopterol			C15H18O5	CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O	BNLKKFPQJANWMM-CYBMUJFWSA-N	No	1.5	278.115	0
11957622	863394-07-4			C4H10ClNO2Se	C[Se]CC(C(=O)O)N.Cl	JMPVTFHGWJDSDV-DFWYDOINSA-N	Yes	NA	218.957	0
134694634	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-QEZAJKKOSA-N	No	6	622.408	0
3036923	Lidocaine N-oxide			C14H22N2O2	CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-]	YDVXPJXUHRROBA-UHFFFAOYSA-N	No	2.6	250.168	0
44142782	TPPU			C16H20F3N3O3	CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F	AAJMQTLFRTZCJK-UHFFFAOYSA-N	No	2.6	359.146	0
6604102	R-Doxazosin			C23H25N5O5	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	RUZYUOTYCVRMRZ-HXUWFJFHSA-N	No	2.5	451.186	0
168136	Nardosinone			C15H22O3	CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C	KXGHHSIMRWPVQM-JWFUOXDNSA-N	No	2.9	250.157	0
1029232	SecinH3			C24H20N4O4S	COC1=NN(C(=N1)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NC(=O)CSC5=CC=CC=C5	QPGYAMIHXLCFTJ-UHFFFAOYSA-N	No	4.9	460.121	0
16206854	Trioxirane		HMDB0035409	O3	O1OO1	XQOAKYYZMDCSIA-UHFFFAOYSA-N	No	0.1	47.985	0
19784025	Tetracosadienoic acid			C24H44O2	CCCCCCCCCCCCCCCCCCCC=CC=CC(=O)O	FAZMTGDKOVZNAB-RLJRJAJVSA-N	No	10.9	364.334	0
5283191	12(S)-HEPE			C20H30O3	CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)O	MCRJLMXYVFDXLS-UOLHMMFFSA-N	No	4.5	318.219	0
161939	Calcium magnesium oxide			CaMgO2	[O-2].[O-2].[Mg+2].[Ca+2]	YLUIKWVQCKSMCF-UHFFFAOYSA-N	Yes	NA	95.937	0
14777	Calcium hydrate	D01083		CaH2O2	[OH-].[OH-].[Ca+2]	AXCZMVOFGPJBDE-UHFFFAOYSA-L	Yes	NA	73.968	0
71315660	158039-15-7			C17H20N6O7S4	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSSCC(C(=O)O)N)C(=O)O	JOKBPDNPVWSNNL-YOFCFWCLSA-N	No	-4.2	548.028	0
10286834	UNII-372AB76LQL			C19H29NO5	CCCOC(=O)CC1=CC(=C(C=C1)OCC(=O)N(CC)CC)OCC	QPUVKSKJCNGSGT-UHFFFAOYSA-N	No	3.2	351.205	0
5462347	Hydromorphone hydrochloride	D00839		C17H20ClNO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4.Cl	XHILEZUETWRSHC-NRGUFEMZSA-N	Yes	NA	321.113	0
3003736	azepane-2-thione			C6H11NS	C1CCC(=S)NCC1	APLHDUWNMGJBFD-UHFFFAOYSA-N	No	0.8	129.061	0
594620	732-20-7			C11H11F3N2O2S	CCN1C(=NC2=C1C=CC(=C2)S(=O)(=O)C(F)(F)F)C	DBDYZOLYNLUOAR-UHFFFAOYSA-N	No	2.6	292.049	0
2804982	CDS1_000392			C9H11NO2S	C1CSCCN1C(=O)C2=CC=CO2	NLZGZUVTOHQCQF-UHFFFAOYSA-N	No	1.2	197.051	0
441145	monensin	"C06693;D08228"		C36H62O11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C	GAOZTHIDHYLHMS-KEOBGNEYSA-N	No	4.2	670.429	0
10249	Nicotyrine	C10161		C10H10N2	CN1C=CC=C1C2=CN=CC=C2	RYFOJXFXERAMLS-UHFFFAOYSA-N	No	1.3	158.084	0
10219774	Hydroxycotinine		HMDB0001390	C10H12N2O2	CN1C(CC(C1=O)O)C2=CN=CC=C2	XOKCJXZZNAUIQN-IENPIDJESA-N	No	-0.9	192.09	0
1512518	4-Chloro-2,6-Difluoroaniline			C6H4ClF2N	C1=C(C=C(C(=C1F)N)F)Cl	AKDPHEYBBWDWCM-UHFFFAOYSA-N	No	2.1	163	0
5281764	Chicoric acid	C10437		C22H18O12	C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O	YDDGKXBLOXEEMN-IABMMNSOSA-N	No	2	474.08	0
73506	Primulic acid			C54H88O23	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)C)C)C(=O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O)O	LDPKDIVFHXKSCE-GVIDDALXSA-N	No	0.2	1104.572	0
542027	alanylglutamin		HMDB0028685	C8H15N3O4	CC(C(=O)NC(CCC(=O)N)C(=O)O)N	HJCMDXDYPOUFDY-UHFFFAOYSA-N	No	-4.4	217.106	0
136728578	proli/no			C5H9N3NaO4+	C1CC(N(C1)[N+](=NO)[O-])C(=O)O.[Na+]	GZAPKXCDUQHDLL-WCCKRBBISA-N	Yes	NA	198.049	1
16133831	107444-51-9			C149H226N40O45	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CNC=N6)N	DTHNMHAUYICORS-KTKZVXAJSA-N	No	-14.2	3296.666	0
137331866	UNII-XBO8UII5SV			C55H71N13O12S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6=CN=C(C=C6)NN)C(=O)NC(CO)C(C)O)O	WJBPMDZACHSXSD-HLAGHTPDSA-N	No	1	1169.479	0
91754	Pyridaben	C18614		C19H25ClN2OS	CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl	DWFZBUWUXWZWKD-UHFFFAOYSA-N	No	5.2	364.138	0
63006	(22S)-BUDESONIDE			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-AMTWPJRWSA-N	No	2.5	430.236	0
15558625	Saracocine			C26H44N2O	CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(C)C)C)C)N(C)C(=O)C	DNVZSDMHLPWULM-AHMRFOPESA-N	No	5.3	400.345	0
12315307	CTK0I1597			C26H46N2O	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)C)C)C)N(C)C(=O)C	VPOYXIYUORUTSW-CVKOZZCDSA-N	No	6.1	402.361	0
177562	Terminaline	C10825		C23H41NO2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4O)O)C)C)N(C)C	QTNGLMWAVBOBLJ-RCFZRFIHSA-N	No	4.7	363.314	0
6826	Methyl 2-(methylamino)benzoate		HMDB0034169	C9H11NO2	CNC1=CC=CC=C1C(=O)OC	GVOWHGSUZUUUDR-UHFFFAOYSA-N	No	2.3	165.079	0
67069	N-Methylanthranilic acid	C03005	HMDB0032609	C8H9NO2	CNC1=CC=CC=C1C(=O)O	WVMBPWMAQDVZCM-UHFFFAOYSA-N	No	2	151.063	0
570886	99985-64-5			C11H15NO2	CC(C)OC(=O)C1=CC=CC=C1NC	OBKVPPPSOAFJDS-UHFFFAOYSA-N	No	3.1	193.11	0
22704	6285-57-0			C7H5N3O2S	C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)N	GPNAVOJCQIEKQF-UHFFFAOYSA-N	No	2.1	195.01	0
139621	Dichloroboron			BCl2	[B](Cl)Cl	GKWKOCYSCDZTAX-UHFFFAOYSA-N	No	NA	80.947	0
25891	1-Hydroxybenzo(a)pyrene			C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)O)C=C3	GPIRWWPRDKGKPS-UHFFFAOYSA-N	No	5.9	268.089	0
15629571	PTB-6			C20H21NO4	COC1=C(C=C2C3CC4=CC5=C(C=C4CN3CCC2=C1)OCO5)OC	KWYWQCHJJCVHPW-UHFFFAOYSA-N	No	3.1	339.147	0
72948694	Caudatin			C28H42O7	CC(C)C(=CC(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)O)C)C	VWLXIXALPNYWFH-UBHIOMQOSA-N	No	2.4	490.293	0
16739244	Lersivirine	D09634		C17H18N4O2	CCC1=C(C(=NN1CCO)CC)OC2=CC(=CC(=C2)C#N)C#N	MCPUZZJBAHRIPO-UHFFFAOYSA-N	No	2.1	310.143	0
91502	hydroxy(oxo)iron			FeHO2	O[Fe]=O	AEIXRCIKZIZYPM-UHFFFAOYSA-M	No	NA	88.933	0
91801116	Methyl [(2s)-2-[4-({5-[4-({(2s)-2-[(3s)-3-Amino-2-Oxopiperidin-1-Yl]-2-Cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(Quinolin-3-Yl)propyl]carbamate			C44H55N5O5	COC(=O)NCC(CC1=CC2=CC=CC=C2N=C1)C3=CC=C(C=C3)OCCCCCC4=CC=C(C=C4)NC(=O)C(C5CCCCC5)N6CCCC(C6=O)N	IGRIVAWLJUPVMM-UDEWTJCRSA-N	No	7.8	733.42	0
3085191	Gomisin D			C28H34O10	CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1(C)O)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3	VLLFEMVDMFTBHG-SMWGPYIJSA-N	No	3.5	530.215	0
14992067	Gomisin G	C17819		C30H32O9	CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1(C)O)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC	OFDWKHIQKPKRKY-DSASHONVSA-N	No	5	536.205	0
3001686	Gomisin J			C22H28O6	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)O)OC)OC)OC)OC)O	PICOUNAPKDEPCA-TXEJJXNPSA-N	No	4.6	388.189	0
3034380	Diafenthiuron	C18781		C23H32N2OS	CC(C)C1=CC(=CC(=C1NC(=S)NC(C)(C)C)C(C)C)OC2=CC=CC=C2	WOWBFOBYOAGEEA-UHFFFAOYSA-N	No	6	384.224	0
9831180	PAR-4 (1-6) (mouse)			C33H45N7O8	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)CN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)O	YWKCHHPUNVWBBC-FWEHEUNISA-N	No	-2.5	667.333	0
11599413	amlodipine orotate			C25H29ClN4O9	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=C(NC(=O)NC1=O)C(=O)O	DBGOBQCYSPDGNR-UHFFFAOYSA-N	Yes	NA	564.162	0
11955716	Onalespib	D10719		C24H31N3O3	CC(C)C1=C(C=C(C(=C1)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C)O)O	IFRGXKKQHBVPCQ-UHFFFAOYSA-N	No	3.1	409.237	0
13734167	trimethylselenium			C3H9Se	C[Se](C)C	RACGOHPDAAHELW-UHFFFAOYSA-N	No	NA	124.987	0
81629	7209-38-3			C10H24N4	C1CN(CCN1CCCN)CCCN	XUSNPFGLKGCWGN-UHFFFAOYSA-N	No	-1.4	200.2	0
52936726	1231243-91-6			C21H20F3N3O3	CN(CCOC)C1=CC=C(C=C1)NC(=O)C2=C(OC(=N2)C3=CC=CC=C3)C(F)(F)F	GLLFNZDVMSLOCL-UHFFFAOYSA-N	No	4.1	419.146	0
14730796	Dihydroformononetin		HMDB0033759	C16H14O4	COC1=CC=C(C=C1)C2COC3=C(C2=O)C=CC(=C3)O	INYISIYHXQDCPK-UHFFFAOYSA-N	No	2.7	270.089	0
119031	Marimastat	D03795	HMDB0014924	C15H29N3O5	CC(C)CC(C(C(=O)NO)O)C(=O)NC(C(=O)NC)C(C)(C)C	OCSMOTCMPXTDND-OUAUKWLOSA-N	No	0.5	331.211	0
5319893	Morellic acid			C33H36O8	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6C4(O2)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)C	COVMVPHACFXMAX-IJNYDNPASA-N	No	5.4	560.241	0
5357283	Methyl ferulate			C11H12O4	COC1=C(C=CC(=C1)C=CC(=O)OC)O	AUJXJFHANFIVKH-GQCTYLIASA-N	No	1.8	208.074	0
100927164	Brachyoside B			C36H60O10	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)O)C	MHQQPTNPTWQCBN-MEPPJVFLSA-N	No	2.8	652.419	0
26665	2,3,4,6-TETRABROMOPHENOL			C6H2Br4O	C1=C(C(=C(C(=C1Br)Br)Br)O)Br	CXPJZISGVIVNEL-UHFFFAOYSA-N	No	5.4	409.68	0
67050836	flavonol kaempferol			C30H20O9	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O.C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	LJRJVRHPATULNP-UHFFFAOYSA-N	Yes	NA	524.111	0
6324617	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-MMQTXUMRSA-N	No	-0.4	424.137	0
9843750	Semagacestat	D09377		C19H27N3O4	CC(C)C(C(=O)NC(C)C(=O)NC1C2=CC=CC=C2CCN(C1=O)C)O	PKXWXXPNHIWQHW-RCBQFDQVSA-N	No	1.3	361.2	0
135406868	s-Triazol-3-ol, 5-nitro-			C2H2N4O3	C1(=O)NC(=NN1)[N+](=O)[O-]	QJTIRVUEVSKJTK-UHFFFAOYSA-N	No	-0.5	130.013	0
6445230	Nalfurafine			C28H32N2O5	CN(C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)C=CC7=COC=C7	XGZZHZMWIXFATA-UEZBDDGYSA-N	No	1	476.231	0
6918287	Nalfurafine hydrochloride	D06405		C28H33ClN2O5	CN(C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)C=CC7=COC=C7.Cl	DJSFYNINGIMKAG-FQJQBBMWSA-N	Yes	NA	512.208	0
5326018	Caulerpin	C17097		C24H18N2O4	COC(=O)C1=CC2=C(C(=CC3=C1NC4=CC=CC=C43)C(=O)OC)NC5=CC=CC=C52	PVWALMHWUOWPPA-RPLHEXBESA-N	No	4.3	398.127	0
6034	ETHOPABATE	D08916		C12H15NO4	CCOC1=C(C=CC(=C1)NC(=O)C)C(=O)OC	GOVWOKSKFSBNGD-UHFFFAOYSA-N	No	1.2	237.1	0
89612421	nitro-dihydro-imidazooxazole			C4H4N4O3	C1=NC2=C(N1)NC(O2)[N+](=O)[O-]	ARGDPMDFSKQVJW-UHFFFAOYSA-N	No	0.5	156.028	0
66624294	imidazooxazole			C4H3N3O	C1N=C2C(=NC=N2)O1	NQFKGOQVVYYPJL-UHFFFAOYSA-N	No	-0.2	109.028	0
4665	p38 MAP Kinase Inhibitor			C20H13ClFN3O	C1=CC(=CC=C1C2=C(NN(C2=O)C3=CC=C(C=C3)Cl)C4=CC=NC=C4)F	DZFBYHUKZSRPHU-UHFFFAOYSA-N	No	4.4	365.073	0
98369	Isoboldine			C19H21NO4	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC	LINHZVMHXABQLB-UHFFFAOYSA-N	No	2.2	327.147	0
20054842	Astacin			C40H48O4	CC1=C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(=O)CC2(C)C)C)C)C	RASZIXQTZOARSV-QISQUURKSA-N	No	9.8	592.355	0
36981	3,5-Dichlorobiphenyl	C14356		C12H8Cl2	C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl	QHZSDTDMQZPUKC-UHFFFAOYSA-N	No	4.8	222	0
4129827	HMPMA			C9H17NO4S	CC(CCO)SCC(C(=O)O)NC(=O)C	NSRLJESZWULTTQ-UHFFFAOYSA-N	No	-0.1	235.088	0
121829	YM 12617			C20H28N2O5S	CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N	DRHKJLXJIQTDTD-UHFFFAOYSA-N	No	2.7	408.172	0
53482072	184360-52-9			C7H15ClN2S	CC(C(=S)N1CCCC1)N.Cl	LXPYPNJLYBHQSN-RGMNGODLSA-N	Yes	NA	194.064	0
53481520	4-Hydroxyestrone sulfate		HMDB0012779	C18H22O6S	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)OS(=O)(=O)O	QIJNCQNMZUTUIF-KQWCVQSUSA-N	No	2.2	366.114	0
24779623	Vitamin D3 glucosiduronate			C33H52O7	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OC4C(C(C(C(O4)C(=O)O)O)O)O)C	HSMHKPFJPOTDCW-MFDWXRHISA-N	No	6.6	560.371	0
6728944	RUTOSIDE  (rutin)			C27H30O16	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	IKGXIBQEEMLURG-KUKMIBIMSA-N	No	-1.3	610.153	0
5492619	Codeine methyl ether			C19H23NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC	HGPQAWTZLJXCTC-SSTWWWIQSA-N	No	1.7	313.168	0
25058411	MC-Doxhzn			C37H42N4O13	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)CCCCCN6C(=O)C=CC6=O)CO)O)N)O	OBMJQRLIQQTJLR-LBMCFUDOSA-N	No	1.3	750.275	0
92138	Elemol			C15H26O	CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O	GFJIQNADMLPFOW-VNHYZAJKSA-N	No	4.4	222.198	0
71481187	UNII-LZ0835OW2M			C17H18N2O4	CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC3(CC3)C(=O)OC	DRAFVCKNYNQOKR-GFCCVEGCSA-N	No	2.9	314.127	0
6440462	Amorphastilbol			C24H28O2	CC(=CCCC(=CCC1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O)C)C	YPGQBVBJFQCVKA-ORSZPIRQSA-N	No	7.3	348.209	0
6918562	ABT-510			C46H83N13O11	CCCC(C(=O)NC(C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)CNC(=O)CN(C)C(=O)C	RIWLPSIAFBLILR-WVNGMBSFSA-N	No	0	993.634	0
10256041	MSX-3 hydrate			C21H21N4Na2O7P	CN1C(=NC2=C1C(=O)N(C(=O)N2CCCOP(=O)([O-])[O-])CC#C)C=CC3=CC(=CC=C3)OC.[Na+].[Na+]	ZYVZWCILYQDHNU-TTWKNDKESA-L	Yes	NA	518.094	0
4481785	Denudatine			C22H33NO2	CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C	OVXLNQAYPUEDSI-UHFFFAOYSA-N	No	2.4	343.251	0
471426	Euscaphic acid	C17890	HMDB0036651	C30H48O5	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O	OXVUXGFZHDKYLS-QUFHAEKXSA-N	No	5	488.35	0
5353355	5-oxo-6,8,11,14-eicosatetraenoic acid			C20H30O3	CCCCCC=CCC=CCC=CC=CC(=O)CCCC(=O)O	MEASLHGILYBXFO-SSTLJLGOSA-N	No	5.1	318.219	0
5282151	Vitexin-2''-rhamnoside	C12628		C27H30O14	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	LYGPBZVKGHHTIE-HUBYJIGHSA-N	No	-0.9	578.164	0
12452	ANDROSTA-4,6-DIENE-3,17-DIONE			C19H24O2	CC12CCC3C(C1CCC2=O)C=CC4=CC(=O)CCC34C	YEWSFUFGMDJFFG-QAGGRKNESA-N	No	2.8	284.178	0
566940	2-Tetradecylcyclobutanone		HMDB0037517	C18H34O	CCCCCCCCCCCCCCC1CCC1=O	HTZLOIBLMXPDGR-UHFFFAOYSA-N	No	7.5	266.261	0
5497171	Z-VAD(OH)-FMK			C21H28FN3O7	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CF)NC(=O)OCC1=CC=CC=C1	SUUHZYLYARUNIA-YEWWUXTCSA-N	No	1.6	453.191	0
25081457	UFP-101			C73H124N28O17	CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2)O	JEXLNFNIIVBCHM-OSMJMQRHSA-N	No	-8.9	1664.97	0
6605258	CGK733			C23H18Cl3FN4O3S	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC3=CC(=C(C=C3)F)[N+](=O)[O-]	HLCDNLNLQNYZTK-UHFFFAOYSA-N	No	6.1	554.015	0
48858	Dioxadet			C14H22N6O3	CC1(OCC(CO1)(CO)NC2=NC(=NC(=N2)N3CC3)N4CC4)C	QKBGEGKCGLXDSG-UHFFFAOYSA-N	No	0.1	322.175	0
11776156	2-phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide			C13H17N2O2-	CC1(C([N+](=C(N1[O-])C2=CC=CC=C2)[O-])(C)C)C	DPJWGLZSCFNROY-UHFFFAOYSA-N	No	1.1	233.129	-1
16123056	voxtalisib			C13H14N6O	CCN1C2=NC(=NC(=C2C=C(C1=O)C3=CC=NN3)C)N	RGHYDLZMTYDBDT-UHFFFAOYSA-N	No	0.5	270.123	0
49867926	XL765			C31H29N5O6S	CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3NC5=CC(=CC(=C5)OC)OC)OC	HJSSPYJVWLTYHG-UHFFFAOYSA-N	No	5.1	599.184	0
25073193	Resolvin D6			C22H32O4	CCC=CCC(C=CC=CCC=CCC=CC=CC(CCC(=O)O)O)O	JKPUWSZSJINVLB-OSKNXYPTSA-N	No	4	360.23	0
6451547	3-Deoxypentulose			C5H10O4	C(C(CO)O)C(=O)CO	KKLZOXZZESQNKR-UHFFFAOYSA-N	No	-2.1	134.058	0
591073	4-Formylphenylboronic acid			C7H7BO3	B(C1=CC=C(C=C1)C=O)(O)O	VXWBQOJISHAKKM-UHFFFAOYSA-N	No	NA	150.049	0
24916815	1,2-dihydro-beta-NAD			C21H27N7O14P2-2	C1C(=CC=CN1C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	TVJJIHUATXWSJG-NNYOXOHSSA-L	No	-6	663.109	-2
10176639	CHEMBL288139			C13H22N2	CC1CC(=NC1C)NC(C2CC2)C3CC3	MMBBLZBWERBHTI-UHFFFAOYSA-N	No	1.9	206.178	0
151170	Cilomilast	D01704		C20H25NO4	COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3	CFBUZOUXXHZCFB-UHFFFAOYSA-N	No	3.4	343.178	0
11186829	Edivoxetine	D09890		C18H26FNO4	COC1=C(C=C(C=C1)F)CC(C2CCOCC2)(C3CNCCO3)O	CPBHSHYQQLFAPW-ZWKOTPCHSA-N	No	1.3	339.185	0
71463992	Eupalinolide A			C24H30O9	CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2	HPWMABTYJYZFLK-FHEQDPKSSA-N	No	1.2	462.189	0
160921	Nevadensin	C10111		C18H16O7	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC	KRFBMPVGAYGGJE-UHFFFAOYSA-N	No	2.9	344.09	0
101533068	chymostatin a			C31H41N7O6	CC(C)CC(C(=O)N)N(C(CC1=CC=CC=C1)C=O)C(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O	GMJJQIAMJXSZOJ-YOYXNKRWSA-N	No	1.6	607.312	0
6327000	methylselenol		HMDB0060488	CH3Se	C[Se]	VRDKYJSLDJDLML-UHFFFAOYSA-N	No	NA	94.94	0
6437354	Satratoxin G			C29H36O10	CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(C=CC=CC(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O	GTONGKBINDTWOM-QXMOYCCXSA-N	No	1.2	544.231	0
76121305	4-trimethylaminobutyraldehyde			C7H15NO	CC(C)CC(C)(C=O)N	BGOGQAVQFXTRHE-UHFFFAOYSA-N	No	0.7	129.115	0
5316793	Pinostrobin chalcone		HMDB0033702	C16H14O4	COC1=CC(=C(C(=C1)O)C(=O)C=CC2=CC=CC=C2)O	CUGDOWNTXKLQMD-BQYQJAHWSA-N	No	3.5	270.089	0
6326719	plicamycin			C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-OQCYXQHVSA-N	No	0.6	1084.473	0
16759346	N-docosahexaenoyl GABA			C26H39NO3	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCC(=O)O	HZMSBMNSIHSLPJ-KUBAVDMBSA-N	No	5.8	413.293	0
16759310	N-ArachidonylGABA			C24H39NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC(=O)O	JKUDIEXTAYKJNX-DOFZRALJSA-N	No	5.9	389.293	0
11052	2-Hydroxy-3-isopropyl-6-methylbenzoic acid			C11H14O3	CC1=C(C(=C(C=C1)C(C)C)O)C(=O)O	FNWNGQGTFICQJU-UHFFFAOYSA-N	No	3.1	194.094	0
150946	3-Methyleneoxindole	C02796		C9H7NO	C=C1C2=CC=CC=C2NC1=O	IGXUUWYVUGBMFT-UHFFFAOYSA-N	No	1.4	145.053	0
442436	Valtrate	C09801		C22H30O8	CC(C)CC(=O)OC1C=C2C(C13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)C	BDIAUFOIMFAIPU-KVJIRVJXSA-N	No	1.8	422.194	0
65431	Poliglecaprone 25	D05540		C10H14O6	C1CCC(=O)OCC1.C1C(=O)OCC(=O)O1	SCRCZNMJAVGGEI-UHFFFAOYSA-N	Yes	NA	230.079	0
24153	ISOBORNYL METHACRYLATE			C14H22O2	CC(=C)C(=O)OC1CC2CCC1(C2(C)C)C	IAXXETNIOYFMLW-UHFFFAOYSA-N	No	4.3	222.162	0
9930913	6-Hydroxy Buspirone		HMDB0061110	C21H31N5O3	C1CCC2(C1)CC(=O)N(C(=O)C2O)CCCCN3CCN(CC3)C4=NC=CC=N4	KOZNAHJIJGCFJJ-UHFFFAOYSA-N	No	1.2	401.243	0
3015220	Dinonylnaphthalene			C28H44	CCCCCCCCCC1=C(C2=CC=CC=C2C=C1)CCCCCCCCC	RAADJDWNEAXLBL-UHFFFAOYSA-N	No	12.3	380.344	0
82758	10601-19-1			C10H9NO2	COC1=CC2=C(C=C1)NC=C2C=O	TUWARWGEOHQXCO-UHFFFAOYSA-N	No	1.7	175.063	0
9543026	Acryloyl-CoA	C00894		C24H38N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=C)O	POODSGUMUCVRTR-IEXPHMLFSA-N	No	-5	821.126	0
165390	methacrylyl-CoA	C03460		C25H40N7O17P3S	CC(=C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	NPALUEYCDZWBOV-NDZSKPAWSA-N	No	-4.6	835.141	0
46203139	Minnelide			C21H25Na2O10P	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2OCOP(=O)([O-])[O-])O7)COC6=O)C.[Na+].[Na+]	ZHBJMVNZRZUQEP-KIKMAQITSA-L	Yes	NA	514.098	0
9604626	acetaldehyde thiosemicarbazone			C3H7N3S	CC=NNC(=S)N	OOPAKHKIEGNKDU-GORDUTHDSA-N	No	-0.5	117.036	0
92775	Butin	C09614		C15H12O5	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	No	1.8	272.068	0
5281295	Sulfuretin	C08730	HMDB0137516	C15H10O5	C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3)O)O)O	RGNXWPVNPFAADO-NSIKDUERSA-N	No	2.5	270.053	0
442410	Garbanzol	C09751		C15H12O5	C1=CC(=CC=C1C2C(C(=O)C3=C(O2)C=C(C=C3)O)O)O	VRTGGIJPIYOHGT-LSDHHAIUSA-N	No	1.6	272.068	0
5282363	4,4'-Dihydroxystilbene	C14233		C14H12O2	C1=CC(=CC=C1C=CC2=CC=C(C=C2)O)O	XLAIWHIOIFKLEO-OWOJBTEDSA-N	No	3.5	212.084	0
44152039	Fluorescein lisicol			C51H63N3O11S	CC(CCC(=O)NC(CCCCNC(=S)NC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)C(=O)O)C6CCC7C6(C(CC8C7C(CC9C8(CCC(C9)O)C)O)O)C	KHNJPPGHIWPDLG-QCKHQWRLSA-N	No	6.8	925.418	0
14286954	Pedunculoside			C36H58O10	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O	LARPFJIXBULVPK-FBAXZNBGSA-N	No	3.5	650.403	0
56841761	Phencynonate hydrochloride			C22H32ClNO3	CN1CC2CCCC(C1)C2OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O.Cl	AUKYHFFECJXLHI-JTKZKOSTSA-N	Yes	NA	393.207	0
3111392	Tocris-1382			C23H26O4	CC1(CC(=O)C(C(=O)C1)C2C3=CC=CC=C3OC4=C2C(=O)CC(C4)(C)C)C	XQDXIHYKAGHZRX-IBGZPJMESA-N	No	3.4	366.183	0
16130642	Cyclic-(GVCRCICTRGFCRCLCRR)			C82H137N33O19S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC3CSSCC(C(=O)N1)NC(=O)C(NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)C(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC3=O)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC2=O)C(C)O)CCCNC(=N)N)CC5=CC=CC=C5	BEOLWJVNPROZQJ-AQSKNYQYSA-N	No	-5.2	2079.909	0
35970	Thiocyclam	C11473		C5H11NS3	CN(C)C1CSSSC1	DNVLJEWNNDHELH-UHFFFAOYSA-N	No	1.2	181.005	0
30913	Cartap hydrochloride			C7H16ClN3O2S2	CN(C)C(CSC(=O)N)CSC(=O)N.Cl	MSHXTAQSSIEBQS-UHFFFAOYSA-N	Yes	NA	273.037	0
5351387	Fosbretabulin			C18H21O8P	COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OP(=O)(O)O	WDOGQTQEKVLZIJ-WAYWQWQTSA-N	No	2.4	396.097	0
53649894	epsilon-(carboxyethyl)lysine			C9H18N2O4	C(CC(CCC(=O)O)N)CC(C(=O)O)N	ALXLJPPLHFRKEJ-MLWJPKLSSA-N	No	-5.6	218.127	0
38277	2,2',4,4',6-PENTACHLOROBIPHENYL			C12H5Cl5	C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl	RKUAZJIXKHPFRK-UHFFFAOYSA-N	No	6.3	325.88	0
9838021	Tapentadol hydrochloride	D10199		C14H24ClNO	CCC(C1=CC(=CC=C1)O)C(C)CN(C)C.Cl	ZELFLGGRLLOERW-YECZQDJWSA-N	Yes	NA	257.155	0
129630659	oxycodone cr			C19H23NO4	CNC1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O	HVIUSFDKCUUTIO-XEASQNCBSA-N	No	1.3	329.163	0
6440892	CHEMBL454577			C24H28O11	C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(C=CO3)C(C5C4(O5)CO)O)O)O)O	XZGPUOQGERGURE-LUVHZPKESA-N	No	-1.1	492.163	0
489181	EFINACONAZOLE	D10021		C18H22F2N4O	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC(=C)CC3	NFEZZTICAUWDHU-RDTXWAMCSA-N	No	2	348.176	0
9637	Perfluoro(methylcyclohexane)			C7F14	C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F	QIROQPWSJUXOJC-UHFFFAOYSA-N	No	4.1	349.978	0
70698266	Deapi-platycodin D			C52H84O24	CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O	HCKUIVZXCXTBEH-PSRBGVDOSA-N	No	-2.5	1092.535	0
10700953	Trigoneoside IB			C44H74O19	CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O	TVNGRDSDHVARNR-GAJODNDLSA-N	No	-0.7	906.482	0
44257662	Vicenin 1			C26H28O14	C1C(C(C(C(O1)C2=C(C3=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)OC(=CC3=O)C5=CC=C(C=C5)O)O)O)O)O	OVMFOVNOXASTPA-ISRRCNJUSA-N	No	-2.2	564.148	0
2749419	hydroxystilbene			C14H12O	C1=CC=C(C=C1)C=CC2=CC=CC=C2O	AYPZAZPOYROADP-UHFFFAOYSA-N	No	3.8	196.089	0
203606	Mdcta			C10H16Cl3NS	CC1=CC=C(S1)CN(CCCl)CCCl.Cl	YXTWADZIBGVHPZ-UHFFFAOYSA-N	Yes	NA	287.007	0
21146795	Theaflavin-3,3'-digallate			C43H32O20	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)C(=O)C(=C3)OC(=O)C8=CC(=C(C(=C8)O)O)O)O	FJYGFTHLNNSVPY-BBXLVSEPSA-N	No	3.2	868.149	0
11269872	657408-07-6			C26H35O2P	COC1=C(C(=CC=C1)OC)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4	VNFWTIYUKDMAOP-UHFFFAOYSA-N	No	6.7	410.237	0
9820882	Ritobegron			C21H27NO5	CC1=CC(=C(C=C1CCNC(C)C(C2=CC=C(C=C2)O)O)C)OCC(=O)O	VMMYRRFPMAGXNP-BTYIYWSLSA-N	No	0.7	373.189	0
29162	Of 2449			C17H23ClN2O2	C[NH+](C)CCN1C2=C(C=C(C=C2)OC)C3=C1C(=O)CCC3.[Cl-]	BRBVDHOXEFARLW-UHFFFAOYSA-N	Yes	NA	322.145	0
13567752	3,5-DIBROMO-2-METHOXYPYRIDINE			C6H5Br2NO	COC1=C(C=C(C=N1)Br)Br	MBMQYTQCUCQJEH-UHFFFAOYSA-N	No	2.5	266.872	0
157444	beta-Isorhodomycinone			C40H51NO16	CCC1(CC(C2=C(C3=C(C(=C2C1O)O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O	CHGJHKQZZYYATJ-MGUWIHFFSA-N	No	2.4	801.321	0
24856041	AMG 900			C28H21N7OS	CC1=CSC(=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC=C(C=C4)OC5=C(C=CC=N5)C6=NC(=NC=C6)N	IVUGFMLRJOCGAS-UHFFFAOYSA-N	No	5.1	503.153	0
101519448	Hapten 1			C6H12ClHgNO	[CH2]C1CCC(O1)CN.[Cl-].[Hg+]	CRYOHCZUGCWJIX-UHFFFAOYSA-M	Yes	NA	351.031	0
107769	3,n4-ethenodeoxycytidine			C11H13N3O4	C1C(C(OC1N2C=CC3=NC=CN3C2=O)CO)O	UFLBVEMEAYZXKY-QXFUBDJGSA-N	No	-0.5	251.091	0
78735	Methyl 2-amino-3,4,5-trimethoxybenzoate			C11H15NO5	COC1=C(C(=C(C(=C1)C(=O)OC)N)OC)OC	UPVUQELOASQBMY-UHFFFAOYSA-N	No	1.6	241.095	0
84757	5-bromo-6-methylpyrimidine-2,4-diol			C5H5BrN2O2	CC1=C(C(=O)NC(=O)N1)Br	HEAXNUZNYDEXFG-UHFFFAOYSA-N	No	0.3	203.953	0
5399126	138716-22-0			C17H17NO	CN(C)C=CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2	VOZCAYLHVNCRJS-OUKQBFOZSA-N	No	3.6	251.131	0
14557105	Heterophyllin		HMDB0034660	C30H32O7	CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)CC=C(C)C)C4=CC(=C(C=C4O)O)O)O)C=CC(O2)(C)C)C	CBYLXVCMCVXUQQ-UHFFFAOYSA-N	No	7.1	504.215	0
102022989	Heterophyllin B			C40H58N8O8	CCC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CC(C)C)CC5=CC=CC=C5	KYAVLJJQNUHRMR-PPLFBOPFSA-N	No	2.3	778.438	0
444708	N-METHYLMESOPORPHYRIN			C35H40N4O4	CCC1=C(C2=CC3=C(C(=C(N3C)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C	ZIBXESYSFXNOJI-UHFFFAOYSA-N	No	4.6	580.305	0
164304	N-Methylmesoporphyrin IX			C35H40N4O4	CCC1=C(C2=CC3=NC(=CC4=C(C(=C(N4C)C=C5C(=C(C(=N5)C=C1N2)C)CC)C)CCC(=O)O)C(=C3C)CCC(=O)O)C	CDCQNAISRYFNPX-UHFFFAOYSA-N	No	4.6	580.305	0
5497107	Ganglioside GI			C73H131N3O31	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	QPJBWNIQKHGLAU-BVLUPYCXSA-N	No	4	1545.877	0
54153	(3-(Diethylamino)propyl) 2-phenylheptanoate hydrochloride			C20H34ClNO2	CCCCCC(C1=CC=CC=C1)C(=O)OCCC[NH+](CC)CC.[Cl-]	UTLQFNPZWCRAIP-UHFFFAOYSA-N	Yes	NA	355.228	0
89780278	dibenzocyclooctyne			C16H12	C1CC2=CC=CC=C2C3=CC=CC=C3C#C1	ZUHQCDZJPTXVCU-UHFFFAOYSA-N	No	4.2	204.094	0
10369242	AZD3965			C21H24F3N5O5S	CC1=C(C(=NN1)C(F)(F)F)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)C(C)C)C(=O)N4CC(CO4)(C)O	PRNXOFBDXNTIFG-FQEVSTJZSA-N	No	2	515.145	0
73347309	Yuanhuapine			C29H34O10	CC1CC2C34C(C(C5(C(C3C6C(O6)(C(C2(C1=O)O)O)CO)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C)C	KXQIRSPCAUQOEP-ZPMPWWEHSA-N	No	1.2	542.215	0
107279	1-Adamantyl isothiocyanate			C11H15NS	C1C2CC3CC1CC(C2)(C3)N=C=S	YPKFLUARLJRPQM-UHFFFAOYSA-N	No	4.2	193.093	0
220672	trans-2,5-Dimethylpiperazine			C6H14N2	CC1CNC(CN1)C	NSMWYRLQHIXVAP-OLQVQODUSA-N	No	0	114.116	0
762709	4-(1-Adamantyl)-3-thiosemicarbazide			C11H19N3S	C1C2CC3CC1CC(C2)(C3)NC(=S)NN	XIOUDVJTOYVRTB-UHFFFAOYSA-N	No	1.9	225.13	0
44462758	PRT062607			C19H23N9O	C1CCC(C(C1)N)NC2=NC=C(C(=N2)NC3=CC=CC(=C3)N4N=CC=N4)C(=O)N	TXGKRVFSSHPBAJ-JKSUJKDBSA-N	No	2.2	393.203	0
76947	5-Methylisoxazole-3-carboxylic acid			C5H5NO3	CC1=CC(=NO1)C(=O)O	BNMPIJWVMVNSRD-UHFFFAOYSA-N	No	0.7	127.027	0
2723842	5-Chloro-2-mercaptobenzothiazole			C7H4ClNS2	C1=CC2=C(C=C1Cl)NC(=S)S2	NKYDKCVZNMNZCM-UHFFFAOYSA-N	No	3	200.947	0
13625	Benzothiazolone			C7H5NOS	C1=CC=C2C(=C1)NC(=O)S2	YEDUAINPPJYDJZ-UHFFFAOYSA-N	No	1.8	151.009	0
11989	2-(Methylthio)benzothiazole	C10910		C8H7NS2	CSC1=NC2=CC=CC=C2S1	UTBVIMLZIRIFFR-UHFFFAOYSA-N	No	3.1	181.002	0
21130191	L-Aspartic acid, N-(2-methyl-1-oxo-2-propenyl)-			C8H11NO5	CC(=C)C(=O)NC(CC(=O)O)C(=O)O	KILBXVYNTOYOJK-YFKPBYRVSA-N	No	-0.4	201.064	0
23677324	52584-45-9			C16H4F19NaO4S	C1=CC(=CC=C1OC(=C(C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)S(=O)(=O)[O-].[Na+]	YRGZRQQDHPUQBE-UHFFFAOYSA-M	Yes	NA	675.942	0
23757	2-Demethylcolchicine			C21H23NO6	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC	DPOVAJCRYIUTBD-HNNXBMFYSA-N	No	0.5	385.153	0
3000903	UC68			C17H18ClNO3S	CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OCC(C)C	RAVQXTOXTZWMKS-UHFFFAOYSA-N	No	4.6	351.07	0
219104	141400-58-0			C7H12N2S2	CCC(C)SSC1=NC=CN1	BPBPYQWMFCTCNG-UHFFFAOYSA-N	No	2.3	188.044	0
16211346	Sodium hydrosulfide hydrate			H3NaOS	O.[Na+].[SH-]	ZNKXTIAQRUWLRL-UHFFFAOYSA-M	Yes	NA	73.98	0
54680693	Pyrvinium pamoate	D00489		C75H70N6O6	CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])[O-])C(=O)O	OOPDAHSJBRZRPH-UHFFFAOYSA-L	Yes	NA	1150.536	0
5068295	RN 1747			C17H18ClN3O4S	C1CN(CCN1CC2=CC=CC=C2)S(=O)(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-]	ZNLVYSJQUMALEO-UHFFFAOYSA-N	No	2.8	395.071	0
72503	Polygodial	C09712		C15H22O2	CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C	AZJUJOFIHHNCSV-KCQAQPDRSA-N	No	3.2	234.162	0
85149	2-Amino-6-bromobenzothiazole			C7H5BrN2S	C1=CC2=C(C=C1Br)SC(=N2)N	VZEBSJIOUMDNLY-UHFFFAOYSA-N	No	2.9	227.936	0
86289593	beta-aminoarteether maleate			C19H31NO9	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCCN)C.C(=O)(C(=O)O)O	CIKUOKKWYDQNML-QKUGCFMISA-N	Yes	NA	417.2	0
6483036	Atorvastatin lactone			C33H33FN2O4	CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5	OUCSEDFVYPBLLF-KAYWLYCHSA-N	No	5.7	540.242	0
557205	Methyl 9-tetradecynoate			C15H26O2	CCCCC#CCCCCCCCC(=O)OC	KKPNKVPBWQJZOL-UHFFFAOYSA-N	No	5.2	238.193	0
160644	Liensinine			C37H42N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC	XCUCMLUTCAKSOZ-FIRIVFDPSA-N	No	6.4	610.304	0
65132	Alizarin complexone			C19H15NO8	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)CN(CC(=O)O)CC(=O)O	PWIGYBONXWGOQE-UHFFFAOYSA-N	No	-0.5	385.08	0
2048	6,7-Dimethyl-2-phenylquinoxaline			C16H14N2	CC1=CC2=NC=C(N=C2C=C1C)C3=CC=CC=C3	FQNCLVJEQCJWSU-UHFFFAOYSA-N	No	3.6	234.116	0
723	But-2-enedioic acid			C4H4O4	C(=CC(=O)O)C(=O)O	VZCYOOQTPOCHFL-UHFFFAOYSA-N	No	-0.3	116.011	0
177336	Piboserod			C22H31N3O2	CCCCN1CCC(CC1)CNC(=O)C2=C3N(CCCO3)C4=CC=CC=C42	KVCSJPATKXABRQ-UHFFFAOYSA-N	No	3.7	369.242	0
65264	Granisetron HCl			C18H25ClN4O	CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C.Cl	QYZRTBKYBJRGJB-UHFFFAOYSA-N	Yes	NA	348.172	0
14784	CADMIUM SELENIDE			CdSe	[Se]=[Cd]	AQCDIIAORKRFCD-UHFFFAOYSA-N	No	NA	193.82	0
5311046	Cilastatin			C16H26N2O5S	CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C	DHSUYTOATWAVLW-RXOUDOFYSA-N	No	-1	358.156	0
688363	24160-53-0			C12H14O5	COC1=CC(=C(C=C1C=CC(=O)O)OC)OC	XCEGAEUDHJEYRY-SNAWJCMRSA-N	No	1.8	238.084	0
734009	2,4-Dimethoxycinnamic acid			C11H12O4	COC1=CC(=C(C=C1)C=CC(=O)O)OC	YIKHDPHTFYWYJV-GQCTYLIASA-N	No	1.8	208.074	0
184963	(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol			C14H18ClN3O2	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O	BAZVSMNPJJMILC-CHWSQXEVSA-N	No	3.1	295.109	0
11641580	Iodiconazole			C19H19F2IN4O	CN(CC1=CC=C(C=C1)I)CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	VDBLUAHBFVLQSJ-UHFFFAOYSA-N	No	3	484.057	0
5702214	Tiapride hydrochloride	D01522		C15H25ClN2O4S	CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC.Cl	OTFDPNXIVHBTKW-UHFFFAOYSA-N	Yes	NA	364.122	0
159659	Laminine			C9H20N2O2	C[N+](C)(C)CCCCC(C(=O)[O-])N	MXNRLFUSFKVQSK-UHFFFAOYSA-N	No	-1.6	188.152	0
3792751	ISCK03			C19H21N3O2S	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)N3C=CN=C3	XQABBHBFHWHMKF-UHFFFAOYSA-N	No	3.9	355.135	0
75691	Triethoxy(propyl)silane			C9H22O3Si	CCC[Si](OCC)(OCC)OCC	NBXZNTLFQLUFES-UHFFFAOYSA-N	No	NA	206.134	0
56603655	Pegaptanib			C22H44N3O10P	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(=O)(C)O)NC(=O)OCCOC	WLCZTRVUXYALDD-IBGZPJMESA-N	No	0.5	541.276	0
12443316	Tenuifolin			C36H56O12	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C	DBJLNNAUDGIUAE-UHFFFAOYSA-N	No	2.2	680.377	0
446400	sPLA2 inhibitor			C31H37NO4	C1=CC=C(C=C1)CCCCCCC(=O)NC(CCC(=O)O)CC2=CC=C(C=C2)OCC3=CC=CC=C3	KWLUIYFCMHKLKY-NDEPHWFRSA-N	No	6.8	487.272	0
9907412	spiromesifen	C18488		C23H30O4	CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C	GOLXNESZZPUPJE-UHFFFAOYSA-N	No	5.1	370.214	0
1519499	254881-77-1			C11H20N2O4	CC(C)(C)OC(=O)N1CC(CC1C(=O)OC)N	IOLQYMRFIIVPMQ-JGVFFNPUSA-N	No	0.3	244.142	0
637610	Boc-D-Phe-OH			C14H19NO4	CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)O	ZYJPUMXJBDHSIF-LLVKDONJSA-N	No	2.2	265.131	0
136914	4-Benzylaniline			C13H13N	C1=CC=C(C=C1)CC2=CC=C(C=C2)N	WDTRNCFZFQIWLM-UHFFFAOYSA-N	No	3.2	183.105	0
19814762	N-BENZYL-3-CYANOAZETIDINE			C11H12N2	C1C(CN1CC2=CC=CC=C2)C#N	JWARBUNVUNGRQE-UHFFFAOYSA-N	No	1.3	172.1	0
44828599	922139-40-0			C10H20N2O3	CC(C)(C)OC(=O)N1CC(CC1CO)N	OCLZOKUGIXLYJZ-YUMQZZPRSA-N	No	-0.2	216.147	0
22260847	3-bromo-1H-indazole-5-carbonitrile			C8H4BrN3	C1=CC2=NNC(=C2C=C1C#N)Br	WVHZCDQLDZQYPH-UHFFFAOYSA-N	No	2.3	220.959	0
16213633	155836-47-8			C20H25NO3	CC(C)(C)OC(=O)NC(CO)C(C1=CC=CC=C1)C2=CC=CC=C2	OGVCRJDQGBIHAG-QGZVFWFLSA-N	No	3.7	327.183	0
6857535	Ergostane	C19664		C28H50	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	WAAWMJYYKITCGF-ADGVWNIHSA-N	No	11.3	386.391	0
9548665	Lanostane			C30H54	CC(C)CCCC(C)C1CCC2(C1(CCC3C2CCC4C3(CCCC4(C)C)C)C)C	ZQIOPEXWVBIZAV-ZKYCIREVSA-N	No	12.1	414.423	0
27934	3-(2-(4-pyridyl)ethyl)indole			C15H14N2	C1=CC=C2C(=C1)C(=CN2)CCC3=CC=NC=C3	UUEYCHLWAOBOHG-UHFFFAOYSA-N	No	3.4	222.116	0
442950	5,6-Dehydrolupanine	C10764		C15H22N2O	C1CCN2CC3CC(C2C1)CN4C3=CCCC4=O	GSQQGCZVTAUICD-AGIUHOORSA-N	No	1.3	246.173	0
12110	4-Nitrophenyl phenyl ether			C12H9NO3	C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-]	JDTMUJBWSGNMGR-UHFFFAOYSA-N	No	3.8	215.058	0
5289547	Becocalcidiol	D08868		C23H36O2	CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C	QSLUXQQUPXBIHH-YHSKWIAJSA-N	No	4.7	344.272	0
59668639	SCHEMBL14267524			C21H33NO4	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OCCCO	BQLFDVFYZINKNW-BHIYHBOVSA-N	No	2.9	363.241	0
8347	Vetiveryl acetate		HMDB0037832	C17H26O2	CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC(=O)C	UAVFEMBKDRODDE-UHFFFAOYSA-N	No	3.6	262.193	0
7654	Phenethyl acetate	C12303	HMDB0033945	C10H12O2	CC(=O)OCCC1=CC=CC=C1	MDHYEMXUFSJLGV-UHFFFAOYSA-N	No	2.3	164.084	0
4602	osalmid	D01579		C13H11NO3	C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)O)O	LGCMKPRGGJRYGM-UHFFFAOYSA-N	No	2.9	229.074	0
637584	Epipinoresinol			C20H22O6	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O	HGXBRUKMWQGOIE-WZBLMQSHSA-N	No	2.3	358.142	0
5393151	3,5-DIHYDROXYFLAVONE		HMDB0134550	C15H10O4	C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC=C3O)O	QHYWQIVTVQAKQF-UHFFFAOYSA-N	No	2.6	254.058	0
124326	NOTA			C12H21N3O6	C1CN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O	JHALWMSZGCVVEM-UHFFFAOYSA-N	No	-7.9	303.143	0
46215462	1037624-75-1			C30H34N8	C1CCN(C1)C2CCC3=C(CC2)C=C(C=C3)NC4=NN(C(=N4)N)C5=NN=C6C(=C5)CCCC7=CC=CC=C76	KXMZDGSRSGHMMK-VWLOTQADSA-N	No	5.5	506.291	0
143157	Cyclopropanimine			C3H5N	C1CC1=N	QAVILNTZAVXKDE-UHFFFAOYSA-N	No	-0.2	55.042	0
135767295	oxoguanine			C5H3N5O2	C1=NC2=C(N1)C(=O)NC(=N2)N=O	WMHLZRDNWFNTCU-UHFFFAOYSA-N	No	-0.7	165.029	0
85318	2-(pyridin-2-yl)acetic acid		HMDB0060722	C7H7NO2	C1=CC=NC(=C1)CC(=O)O	BPSNETAIJADFTO-UHFFFAOYSA-N	No	0	137.048	0
2733507	L-NIO DIHYDROCHLORIDE			C7H17Cl2N3O2	CC(=NCCCC(C(=O)O)N)N.Cl.Cl	RYCMAAFECCXGHI-ILKKLZGPSA-N	Yes	NA	245.07	0
22292987	benzaldehyde benzoic acid			C14H12O3	C1=CC=C(C=C1)C=O.C1=CC=C(C=C1)C(=O)O	WWXIEPCOVRHDJD-UHFFFAOYSA-N	Yes	NA	228.079	0
24667	Butylhydroxyanisole			C22H32O4	CC(C)(C)C1=C(C=CC(=C1)O)OC.CC(C)(C)C1=C(C=CC(=C1)OC)O	CZBZUDVBLSSABA-UHFFFAOYSA-N	Yes	NA	360.23	0
129631720	carboxydextran			C19H32O18	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C(=O)C(=O)O)O)O)O)O)O)O)O)O)O)O)O	HRAUDGDCDVYEMN-FFPRQVDXSA-N	No	-7.2	548.159	0
23669636	Sodium ferulate			C10H9NaO4	COC1=C(C=CC(=C1)C=CC(=O)[O-])O.[Na+]	NCTHNHPAQAVBEB-WGCWOXMQSA-M	Yes	NA	216.04	0
10545	ASCARIDOLE	C09836	HMDB0035766	C10H16O2	CC(C)C12CCC(C=C1)(OO2)C	MGYMHQJELJYRQS-UHFFFAOYSA-N	No	2.3	168.115	0
74296	N-Phenylbenzenesulfonamide			C12H11NO2S	C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC=C2	XAUGWFWQVYXATQ-UHFFFAOYSA-N	No	2.6	233.051	0
71311646	Allatotropin			C65H103N19O17S2	CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN	VOQFXDFZGBDKIR-UHFFFAOYSA-N	No	-6.2	1485.722	0
2724362	AFLATOXIN G2	C16754		C17H14O7	COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1	WPCVRWVBBXIRMA-WNWIJWBNSA-N	No	1.5	330.074	0
188323	Cirsimaritin	C17785		C17H14O6	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC	ZIIAJIWLQUVGHB-UHFFFAOYSA-N	No	2	314.079	0
5280601	Luteolin 7-O-glucuronide	C03515		C21H18O12	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O	VSUOKLTVXQRUSG-ZFORQUDYSA-N	No	0.8	462.08	0
44257886	Acacetin 7-glucuronide			C22H20O11	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	ZWVNKIJIVBIMSW-PVJCQVCVSA-N	No	1.4	460.101	0
10253785	Luteolin-3-O-beta-D-glucuronide			C21H18O12	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	JDOFZOKGCYYUER-ZFORQUDYSA-N	No	0.8	462.08	0
4350931	LE 300			C20H22N2	CN1CCC2=CC=CC=C2CC3=C(CC1)C4=CC=CC=C4N3	YEWGIGCYIAMFMA-UHFFFAOYSA-N	No	4.3	290.178	0
3782987	isatinate			C8H6NO3-	C1=CC=C(C(=C1)C(=O)C(=O)[O-])N	MQMWPBBDMIYYMI-UHFFFAOYSA-M	No	1.7	164.035	-1
197810	CHELIDONINE	C12242		C20H19NO5	CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6	GHKISGDRQRSCII-ZOCIIQOWSA-N	No	2.2	353.126	0
22925579	UNII-83OI05F214			C10H13NO4	CN(C(=O)C1=CC(=C(C=C1)OC)OC)O	CFAMAWCPWJCAFR-UHFFFAOYSA-N	No	1.1	211.084	0
22475980	imidazolium bromide			C3H5BrN2	C1=C[NH+]=CN1.[Br-]	VWUCIBOKNZGWLX-UHFFFAOYSA-N	Yes	NA	147.964	0
44296390	UNII-1MM9174NWD			C14H17Cl2NO2	COC(=O)C(C1CCCCN1)C2=CC(=C(C=C2)Cl)Cl	JUKMAYKVHWKRKY-CHWSQXEVSA-N	No	1.5	301.064	0
25195354	Pomaglumetad methionil	D10896		C12H18N2O7S2	CSCCC(C(=O)NC1(CS(=O)(=O)C2C1C2C(=O)O)C(=O)O)N	VOYCNOJFAJAILW-CAMHOICYSA-N	No	-4.4	366.056	0
442827	Trifolirhizin	C10538		C22H22O10	C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6	VGSYCWGXBYZLLE-QEEQPWONSA-N	No	0.6	446.121	0
2762809	2-Amino-3-fluoropyridine			C5H5FN2	C1=CC(=C(N=C1)N)F	WWEINXQNCAWBPD-UHFFFAOYSA-N	No	0.6	112.044	0
86290205	P15-tat			C127H215N53O30S3	CC(C)CC1C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC=N3)CCCNC(=N)N)CO)CCSC)CC4=CNC5=CC=CC=C54)NC(=O)CCNC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C7CCCN7C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CN)C(=O)O)C(C)O	RNELHWXSRSKXRD-QNKYCTLBSA-N	No	-15.4	3059.612	0
11388332	mitoquinone			C37H44O4P+	CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	OIIMUKXVVLRCAF-UHFFFAOYSA-N	No	9.4	583.298	1
260652	3367-89-3			C14H10N2O	C1=CC=C2C(=C1)C(=CC3=CN=CC=C3)C(=O)N2	ALVGMCFQOGIUFY-UHFFFAOYSA-N	No	1.8	222.079	0
182644	Nirtetralin			C24H30O7	COCC1CC2=CC3=C(C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3	LHQDZANQXMRHIV-LZJOCLMNSA-N	No	3.6	430.199	0
13989915	Niranthin			C24H32O7	COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC3=C(C(=C2)OC)OCO3)COC	RCFGIEPQSDGMJJ-OALUTQOASA-N	No	4.1	432.215	0
161706	Perosamine			C6H13NO4	CC(C(C(C(C=O)O)O)N)O	UEHGPSGGFKLPTD-KVTDHHQDSA-N	No	-2.6	163.084	0
2057752	BAS 00640116			C18H29NO	CC(C)(C)C1=CC=C(C=C1)OCCCN2CCCCC2	OMSJVRWLPCHCOE-UHFFFAOYSA-N	No	4.8	275.225	0
14018348	boeravinone B			C17H12O6	CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C(OC4=CC=CC=C43)O)O	YVVDYYFGAWQOGB-UHFFFAOYSA-N	No	2.4	312.063	0
14888	Trisenox	C13619		As2O3	[O-2].[O-2].[O-2].[As+3].[As+3]	QTLQKAJBUDWPIB-UHFFFAOYSA-N	Yes	NA	197.828	0
97257	2-Hydroxyterephthalic acid			C8H6O5	C1=CC(=C(C=C1C(=O)O)O)C(=O)O	CDOWNLMZVKJRSC-UHFFFAOYSA-N	No	1.5	182.022	0
24836820	10-nitro-9E-octadecenoic acid		HMDB0062737	C18H33NO4	CCCCCCCCC(=CCCCCCCCC(=O)O)[N+](=O)[O-]	WRADPCFZZWXOTI-BMRADRMJSA-N	No	6.7	327.241	0
5481958	Mulberrin		HMDB0029507	C25H26O6	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)CC=C(C)C)C3=C(C=C(C=C3)O)O)O)O)C	UWQYBLOHTQWSQD-UHFFFAOYSA-N	No	6.2	422.173	0
129858708	carboxy-methyl-furanpropionic acid			C9H10O5	CC1=C(OC=C1C(=O)O)CCC(=O)O	DBUZBGYUMDYFNB-UHFFFAOYSA-N	No	0.7	198.053	0
10537025	Himachalane-2-en-6-ol			C15H26O	CC1CCCC(C2C1(CCC(=C2)C)O)(C)C	MZEVAYMCWKMJAY-GZBFAFLISA-N	No	3.8	222.198	0
4150392	N-ethyldodecanamide			C14H29NO	CCCCCCCCCCCC(=O)NCC	FEQGPEABBFYLNO-UHFFFAOYSA-N	No	5.1	227.225	0
517948	N-propyldodecanamide			C15H31NO	CCCCCCCCCCCC(=O)NCCC	AUYWNLPGKFYZFF-UHFFFAOYSA-N	No	5.6	241.241	0
11805205	cis-4-octenedioic acid		HMDB0004982	C8H12O4	C(CC(=O)O)C=CCCC(=O)O	LQVYKEXVMZXOAH-UPHRSURJSA-N	No	0.5	172.074	0
76468	Docosanamide		HMDB0000583	C22H45NO	CCCCCCCCCCCCCCCCCCCCCC(=O)N	ORAWFNKFUWGRJG-UHFFFAOYSA-N	No	9	339.35	0
44583582	PSB-0739 Sodium			C26H17N3Na2O8S2	C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	QBLLYXXXOJUNCV-UHFFFAOYSA-L	Yes	NA	609.025	0
9804984	477775-14-7			C23H29N3O4S2	CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3	XTEOJPUYZWEXFI-UHFFFAOYSA-N	No	5.3	475.16	0
10070893	35922-06-6			C23H38N2O5	CCCCCCCCCCCCCC(=O)NC(CO)C(C1=CC=C(C=C1)[N+](=O)[O-])O	XUSDVLHKNBOGJY-FYYLOGMGSA-N	No	6.3	422.278	0
103788	3-Methylthio-2-butanone		HMDB0041558	C5H10OS	CC(C(=O)C)SC	HFVLNCDRAMUMCC-UHFFFAOYSA-N	No	1	118.045	0
7935	m-Phenylenediamine	C02454		C6H8N2	C1=CC(=CC(=C1)N)N	WZCQRUWWHSTZEM-UHFFFAOYSA-N	No	-0.3	108.069	0
16682925	Trimethylaluminum			C3H9Al	C[Al](C)C	JLTRXTDYQLMHGR-UHFFFAOYSA-N	No	NA	72.052	0
117291	26040-51-7			C24H34Br4O4	CCCCC(CC)COC(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OCC(CC)CCCC	UUEDINPOVKWVAZ-UHFFFAOYSA-N	No	10.6	705.915	0
114852	16-Hydroxyestrone			C18H22O3	CC12CCC3C(C1CC(C2=O)O)CCC4=C3C=CC(=C4)O	WPOCIZJTELRQMF-DIQFNYNJSA-N	No	2.6	286.157	0
6438360	fura red			C41H44N4O20S	CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=C3C(=C2)C=C(O3)C=C4C(=O)NC(=S)N4)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	MCEXQZRGUKALLT-VVEOGCPPSA-N	No	4	944.227	0
64119	Caffeine monohydrate	D01453		C8H12N4O3	CN1C=NC2=C1C(=O)N(C(=O)N2C)C.O	LCHGOKZNRDAXEK-UHFFFAOYSA-N	Yes	NA	212.091	0
119193	HTHQ			C15H24O2	CCCCCCOC1=C(C(=C(C(=C1)C)O)C)C	ATMNQRRJNBCQJO-UHFFFAOYSA-N	No	4.4	236.178	0
125820	3-Hydroxyphenazepam			C15H10BrClN2O2	C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Br)O)Cl	KRJKJUWAZOWXNV-UHFFFAOYSA-N	No	2.5	363.961	0
21302490	ITI-722	D11169		C24H28FN3O	CN1CCN2C3CCN(CC3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F	HOIIHACBCFLJET-SFTDATJTSA-N	No	3.8	393.222	0
46881198	CHEMBL1094374			C15H14ClF3N4O	CC(CC1=NC2C(C=NN2C3=CC=CC=C3Cl)C(=O)N1)C(F)(F)F	JPHHGFNKNXDZSD-BVDKZHGWSA-N	No	3.1	358.081	0
129651926	Gadocoletic Acid			C41H63GdN4Na3O14	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)NC(=O)CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])C)O)C.[Na+].[Na+].[Na+].[Gd]	BEJBGACJDGMCMS-UJWZFUHCSA-K	Yes	NA	1062.327	0
36342	2,6-DICHLOROBIPHENYL	C14355		C12H8Cl2	C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl	IYZWUWBAFUBNCH-UHFFFAOYSA-N	No	5	222	0
53249636	p-aminophenazone			C12H9N3O	C1C=C(C2=NC3=CC=CC=C3N=C2C1=O)N	JAVGYMFHSQVDFZ-UHFFFAOYSA-N	No	0.9	211.075	0
5284566	granisetron	"C07023;D04370"		C18H24N4O	CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	MFWNKCLOYSRHCJ-AGUYFDCRSA-N	No	2.8	312.195	0
11700002	Cys-Arg-Glu-Lys-Ala			C23H43N9O8S	CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)N	BREVHQORTCJQKQ-QXKUPLGCSA-N	No	-8.3	605.296	0
184196	20R-Camptothecin			C20H16N2O4	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	VSJKWCGYPAHWDS-HXUWFJFHSA-N	No	1	348.111	0
5312402	Myristelaidic acid		HMDB0062248	C14H26O2	CCCCC=CCCCCCCCC(=O)O	YWWVWXASSLXJHU-AATRIKPKSA-N	No	5.1	226.193	0
28463	SA 65			C27H32N2O	CC1=C(C(=CC=C1)C)N(CCCN(C)C)C(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	OYESUEDHZYJGGS-UHFFFAOYSA-N	No	5.7	400.251	0
71478195	SR9238			C31H33NO7S2	CCOC(=O)C1=CC=C(O1)CN(CC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)S(=O)(=O)C4=C(C=C(C=C4C)C)C	HDZWHJYZJWLTAG-UHFFFAOYSA-N	No	5.7	595.17	0
101211343	Guavanoic acid			C32H50O6	CC1C2C3=CCC4C(C3(CCC2(CCC1(C)OC(=O)C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C	MJTXEUZBYBMCSL-CYHUXCCFSA-N	No	5.5	530.361	0
21679137	Spergulagenin A			C30H50O4	CC(=O)C1(CCC2(C1C(CC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)O)C)C	AWCCLWPHALOMSP-JCIKFPHQSA-N	No	5.5	474.371	0
2746	112522-64-2	D05988		C15H15N3O2	CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N	VAZAPHZUAVEOMC-UHFFFAOYSA-N	No	1.3	269.116	0
6474398	Deoxycholate-AmB			C71H113NO21	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CCC(C(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O.CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	IORBQVMEVFJUMF-DQOBOGHYSA-N	Yes	NA	1315.781	0
16218873	Amphotericin B sodium			C47H72NNaO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)[O-])OC3C(C(C(C(O3)C)O)N)O.[Na+]	MTSXPVSZJVNPBE-OCOINPOZSA-M	Yes	NA	945.47	0
259612	dl-Alanyl-dl-asparagine		HMDB0028682	C7H13N3O4	CC(C(=O)NC(CC(=O)N)C(=O)O)N	CCUAQNUWXLYFRA-UHFFFAOYSA-N	No	-4.8	203.091	0
4130574	Asp-glu		HMDB0028752	C9H14N2O7	C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)N	CKAJHWFHHFSCDT-UHFFFAOYSA-N	No	-4.6	262.08	0
118293	glu-asn			C9H15N3O6	C(CC(=O)O)C(C(=O)NC(CC(=O)N)C(=O)O)N	TUTIHHSZKFBMHM-UHFFFAOYSA-N	No	-5.3	261.096	0
99716	H-GLU-ASP-OH		HMDB0028815	C9H14N2O7	C(CC(=O)O)C(C(=O)NC(CC(=O)O)C(=O)O)N	FYYSIASRLDJUNP-WHFBIAKZSA-N	No	-4.6	262.08	0
6426949	H-Glu-Met-OH		HMDB0028825	C10H18N2O5S	CSCCC(C(=O)O)NC(=O)C(CCC(=O)O)N	SXGAGTVDWKQYCX-BQBZGAKWSA-N	No	-3.7	278.094	0
118276	Leu-met		HMDB0028935	C11H22N2O3S	CC(C)CC(C(=O)NC(CCSC)C(=O)O)N	NTISAKGPIGTIJJ-UHFFFAOYSA-N	No	-1.9	262.135	0
18218252	tyrosylmethionine		HMDB0029111	C14H20N2O4S	CSCCC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	KYPMKDGKAYQCHO-UHFFFAOYSA-N	No	-1.9	312.114	0
92131984	nicotine-n-glucuronide			C16H23N2O7+	CN1CCCC1C2=C[N+](=CC=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	BWPFMFCDAONYBX-FIUVVILRSA-O	No	-2.4	355.151	1
178540	Cotinine-N-glucuronide			C16H20N2O7	CN1C(CCC1=O)C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)[O-])O)O)O	XWZCZWKUGIQPJD-LKUTUIMVSA-N	No	-1	352.127	0
44815217	SK1-I			C17H27NO2	CCCCCC1=CC=C(C=C1)C=CC(C(CO)NC)O	JYEXUQKROPHSEF-SFDDJJRUSA-N	No	3.1	277.204	0
16219484	Ceramide C6			C24H47NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCC)O	NPRJSFWNFTXXQC-GWGOZDFZSA-N	No	7.5	397.356	0
520185	2512-56-3			C21H26O3	CCCCCCCCC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O	VNFXPOAMRORRJJ-UHFFFAOYSA-N	No	7.9	326.188	0
148506	pyrimidine-2,4,5-triamine			C4H7N5	C1=C(C(=NC(=N1)N)N)N	CSNFMBGHUOSBFU-UHFFFAOYSA-N	No	-1.2	125.07	0
5495847	FK-3000			C22H27NO7	CC(=O)OC1CC23CCNC(C2=C(C1OC(=O)C)OC)CC4=C3C(=C(C=C4)OC)O	XAQZCUNTDGRIEM-ZOUNEDFCSA-N	No	1	417.179	0
44130137	Licochalcone F			C21H22O4	CC(C1=C(C=CC(=C1OC)C=CC(=O)C2=CC=C(C=C2)O)O)C(=C)C	SOGQTVGBVMEZIU-YRNVUSSQSA-N	No	5	338.152	0
16211363	Atto 520			C22H27ClN2O7	CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2CCC(=O)O)C)C.[O-]Cl(=O)(=O)=O	YWLGQYDVSLBBTP-UHFFFAOYSA-N	Yes	NA	466.151	0
9927531	BIBR 1532			C21H17NO3	CC(=CC(=O)NC1=CC=CC=C1C(=O)O)C2=CC3=CC=CC=C3C=C2	PGFQXGLPJUCTOI-WYMLVPIESA-N	No	5.1	331.121	0
10954423	6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine			C6H7N3	C1C2=CN=CN=C2CN1	NBXIOQTYZWAAEB-UHFFFAOYSA-N	No	-0.8	121.064	0
110064	4-(1,2,4-Triazol-1-yl)phenol			C8H7N3O	C1=CC(=CC=C1N2C=NC=N2)O	ZOPIBCDDKMAEII-UHFFFAOYSA-N	No	1.3	161.059	0
155815	Varespladib	D08107		C21H20N2O5	CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)O)C(=O)C(=O)N	BHLXTPHDSZUFHR-UHFFFAOYSA-N	No	2.8	380.137	0
14525	Fenchone	"C09859;C11387"	HMDB0034985	C10H16O	CC1(C2CCC(C2)(C1=O)C)C	LHXDLQBQYFFVNW-UHFFFAOYSA-N	No	2.3	152.12	0
107412	Beyerene			C20H32	CC1(CCCC2(C1CCC34C2CCC(C3)(C=C4)C)C)C	GXMKKDDGINQVBE-LHDHZVESSA-N	No	7.5	272.25	0
12314971	Rimuene			C20H32	CC1(CCCC2C1=CCC3C2(CCC(C3)(C)C=C)C)C	BAIWMJSLFJWAQP-WSTLGDPDSA-N	No	7	272.25	0
2755978	96314-29-3			C16H21NO4	CC(C)(C)OC(=O)N1CC(CC1C(=O)O)C2=CC=CC=C2	JDAQDIQHICLYKH-OLZOCXBDSA-N	No	2.6	291.147	0
135242	Tilarginine Acetate	D09018		C9H20N4O4	CC(=O)O.CN=C(N)NCCCC(C(=O)O)N	IKPNWIGTWUZCKM-JEDNCBNOSA-N	Yes	NA	248.148	0
167567	Vanadium sulfate			O20S5V2-10	[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[V].[V]	MBOJJEQVSOCDGA-UHFFFAOYSA-D	Yes	NA	581.647	-10
16078986	MRS 2578			C20H20N6S4	C1=CC(=CC(=C1)NC(=S)NCCCCNC(=S)NC2=CC=CC(=C2)N=C=S)N=C=S	QOHNRGHTJPFMSL-UHFFFAOYSA-N	No	6.3	472.063	0
25092289	N-Acetoxy-phip	C20287		C15H14N4O2	CC(=O)ONC1=NC2=C(N1C)C=C(C=N2)C3=CC=CC=C3	OVPSYMLYTZOTQE-UHFFFAOYSA-N	No	3	282.112	0
73775427	CHEMBL3425765			C21H28N2O3	CCN(C1=CC(=C(C=C1)OCC(C)C)C(C)C)C2=NC=C(C=C2)C(=O)O	QNFFQLHRCGJHHN-UHFFFAOYSA-N	No	5.2	356.21	0
25006094	CHEMBL1688383			C21H28N2O3	CCN(C1=CC(=C(C=C1)C(C)C)OCC(C)C)C2=NC=C(C=C2)C(=O)O	JUCWZKDTWSKUAW-UHFFFAOYSA-N	No	5.2	356.21	0
96851	8-Aminoadenosine			C10H14N6O4	C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)CO)O)O)N	DVGWFQILDUEEGX-UUOKFMHZSA-N	No	-1.4	282.108	0
53861617	2-chlorooctadecanal			C18H35ClO	CCCCCCCCCCCCCCCCC(C=O)Cl	GNHIIABOYVKCMU-UHFFFAOYSA-N	No	8.7	302.238	0
45472	Nonabromodiphenyl ether			C12HBr9O	C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br	CYRHBNRLQMLULE-UHFFFAOYSA-N	No	9.7	879.26	0
68099	2,4,6-Trihydroxybenzaldehyde		HMDB0125090	C7H6O4	C1=C(C=C(C(=C1O)C=O)O)O	BTQAJGSMXCDDAJ-UHFFFAOYSA-N	No	0.9	154.027	0
66860774	Mutilin			C20H32O3	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)O)C	OBUUFWIMEGVAQS-JAFVRLMVSA-N	No	3.6	320.235	0
129905733	4R-cembranoid			C21H36O2	CC1=CCCCC(=CC(CC(C=CC(CC1)C(C)C)(C)O)O)C	QGMRRTDLUYIRFS-QSBDLPQCSA-N	No	4.5	320.272	0
6507	TRIBUTYL CITRATE			C18H32O7	CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O	ZFOZVQLOBQUTQQ-UHFFFAOYSA-N	No	2.7	360.215	0
253613	2,3-Diphenylbenzofuran			C20H14O	C1=CC=C(C=C1)C2=C(OC3=CC=CC=C32)C4=CC=CC=C4	MPNFMCAOBNNFJF-UHFFFAOYSA-N	No	5.6	270.104	0
66282	Allyl methyl sulfide		HMDB0031653	C4H8S	CSCC=C	NVLPQIPTCCLBEU-UHFFFAOYSA-N	No	1.5	88.035	0
16138152	Vitisin B			C56H42O12	C1=CC(=CC=C1C2C(C3=C(O2)C=C(C=C3C=CC4=CC5=C(C=C4)OC(C5C6=CC(=CC7=C6C(C(O7)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)C1=CC=C(C=C1)O)O)C1=CC(=CC(=C1)O)O)O	WZKKRZSJTLGPHH-QGYUWUKLSA-N	No	10	906.268	0
11782184	Tarchonanthuslactone			C17H20O6	CC(CC1CC=CC(=O)O1)OC(=O)CCC2=CC(=C(C=C2)O)O	DEJPAJWPCTUPPL-YPMHNXCESA-N	No	2.6	320.126	0
18218250	tryptophylhistidine		HMDB0029085	C17H19N5O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CN=CN3)C(=O)O)N	KBUBZAMBIVEFEI-UHFFFAOYSA-N	No	-2.6	341.149	0
10821	Ethynylbenzene			C8H6	C#CC1=CC=CC=C1	UEXCJVNBTNXOEH-UHFFFAOYSA-N	No	2.5	102.047	0
131770048	Hydromorphone-3-glucoside		HMDB0061144	C23H29NO8	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)OC3C(=O)CC4	LAZTZBKWNKFJLP-FBSPHTLJSA-N	No	0	447.189	0
20727855	Hydromorphone-3-glucuronide		HMDB0060824	C23H27NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC3C(=O)CC4	VLSHIBYUEOPPRX-UHFFFAOYSA-N	No	-2	461.169	0
151422	DETCA			C23H28O6	CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=C(C(=C4)OC(=O)C)C(=O)O)C	AJVPDNOSAQOXAN-BBHHNLEESA-N	No	4.1	400.189	0
10355479	creatine malate			C8H15N3O7	CN(CC(=O)O)C(=N)N.C(C(C(=O)O)O)C(=O)O	IJHJWHALYRGNKV-UHFFFAOYSA-N	Yes	NA	265.091	0
129835681	bis(2-ethylhexyl)-2,3,4,5-tetrabromophthalate			C24H36Br4O4	CCCCC(CC)COC(=O)C1C=C(C(=C(C1(C(=O)OCC(CC)CCCC)Br)Br)Br)Br	ZJHVYMFXKHDFIB-UHFFFAOYSA-N	No	9.5	707.931	0
129849379	2,3,4,5-tetrabromo phthalic acid			C8H4Br4O4	C1=C(C(=C(C(C1C(=O)O)(C(=O)O)Br)Br)Br)Br	PYMPWWYAMWCFRC-UHFFFAOYSA-N	No	2.6	483.68	0
208464	T 2440			C20H35IN2O2	CC[N+](C)(CC)CCCNC(=O)COC1=C(C=CC(=C1)C)C(C)C.[I-]	NWGMGFMJCPPBSO-UHFFFAOYSA-N	Yes	NA	462.174	0
65360	15214-89-8		HMDB0031200	C7H13NO4S	CC(C)(CS(=O)(=O)O)NC(=O)C=C	XHZPRMZZQOIPDS-UHFFFAOYSA-N	No	-0.4	207.057	0
71473526	DAT-230			C20H21NO4S	COC1=C(C=C(C=C1)C2=C(SC=C2)C3=CC(=C(C(=C3)OC)OC)OC)N	RTHGPLWUSKYFHA-UHFFFAOYSA-N	No	4.1	371.119	0
21547664	monoacetone			C5H8O5	CC(=O)OC(=O)C(CO)O	ZIQPQYFSSSHQBP-UHFFFAOYSA-N	No	-1.4	148.037	0
3081349	Cloretazine	D08939		C6H14ClN3O5S2	CNC(=O)N(N(CCCl)S(=O)(=O)C)S(=O)(=O)C	PVCULFYROUOVGJ-UHFFFAOYSA-N	No	-0.8	307.006	0
11196935	1-Androstenedione			C19H26O2	CC12CCC3C(C1CCC2=O)CCC4C3(C=CC(=O)C4)C	WJIQCDPCDVWDDE-WZNAKSSCSA-N	No	3.6	286.193	0
219101	Traxoprodil			C20H25NO3	CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O	QEMSVZNTSXPFJA-HNAYVOBHSA-N	No	2.3	327.183	0
6918388	Sarizotan			C22H21FN2O	C1CC2=CC=CC=C2OC1CNCC3=CN=CC(=C3)C4=CC=C(C=C4)F	HKFMQJUJWSFOLY-OAQYLSRUSA-N	No	4.1	348.164	0
135659040	fumosorinone			C29H35NO5	CCC(C)CC(C)C=C(C)C=CC=CC=C(C)C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O	HFLOCDQLXUNJMN-PCSBKRIDSA-N	No	6.9	477.252	0
88724197	fluorooctane sulfonamide			C8H18FNO2S	CCCCCCCC(F)S(=O)(=O)N	VXMFRHNYLOXELA-UHFFFAOYSA-N	No	2.9	211.104	0
10627861	Pterocaryoside A			C36H60O9	CC1C(C(C(C(O1)OC2CC3C(CCC(C3(C)CCC(=O)O)C(=C)C)(C4(C2C(CC4)C(C)(CC=CC(C)(C)O)O)C)C)O)O)O	NNXQSUSEFPRCRS-YCKMUKMSSA-N	No	4.5	636.424	0
46196517	Encenicline	D10626		C16H17ClN2OS	C1CN2CCC1C(C2)NC(=O)C3=CC4=C(S3)C(=CC=C4)Cl	SSRDSYXGYPJKRR-ZDUSSCGKSA-N	No	3.8	320.075	0
134691481	1-(1-pentyl-1h-indol-3-yl)-3-methyl-2-(propan-2-yl)but-3-en-1-one			C21H29NO	CCCCCN1C=C(C2=CC=CC=C21)C(=O)C(C(C)C)C(=C)C	JUUJPDYHULKKGY-UHFFFAOYSA-N	No	6.1	311.225	0
101608867	3-Hydroxycotinine glucuronide			C16H20N2O8	CN1C(CC(C1=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3=CN=CC=C3	WALNNKZUGHYSCT-UOXQTETCSA-N	No	-1.7	368.122	0
19654	CHLORIC ACID	C01485		ClHO3	OCl(=O)=O	XTEGARKTQYYJKE-UHFFFAOYSA-N	No	2.1	83.961	0
11692123	GW-1100			C27H25FN4O4S	CCOC1=NC=C(C=N1)CC2=CN(C(=NC2=O)SCC3=CC=C(C=C3)F)C4=CC=C(C=C4)C(=O)OCC	PTPNCCWOTBBVJR-UHFFFAOYSA-N	No	4.7	520.158	0
5281976	HMBPP	C11811		C5H12O8P2	CC(=CCOP(=O)(O)OP(=O)(O)O)CO	MDSIZRKJVDMQOQ-GORDUTHDSA-N	No	-2.4	262.001	0
9868115	Sabiporide			C18H19F3N6O2	C1CN(CCN1C2=C(C=C(C=C2)C(=O)N=C(N)N)C(F)(F)F)C(=O)C3=CC=CN3	SRRHGTUDJFMQIV-UHFFFAOYSA-N	No	1.9	408.152	0
1345	PK 11195			C21H21ClN2O	CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl	RAVIZVQZGXBOQO-UHFFFAOYSA-N	No	5.5	352.134	0
66760355	TAK1 INHIBITOR			C22H19ClN6O2S	C1CC(CCC1N2C=C(C=N2)C3=CN=C(C4=C3C(=C(O4)C5=C6C(=CC=C5)N=NS6)Cl)N)O	IXXBWYJJOYSCNJ-UHFFFAOYSA-N	No	3.6	466.098	0
238566	Aziridine, 2-ethyl-1-(oxiranylmethyl)-			C7H13NO	CCC1CN1CC2CO2	HHSKTLKGFHKHOI-UHFFFAOYSA-N	No	0.7	127.1	0
75050	2-(Octadecyloxy)ethanol	D08975		C20H42O2	CCCCCCCCCCCCCCCCCCOCCO	ICIDSZQHPUZUHC-UHFFFAOYSA-N	No	8.4	314.318	0
5490064	Avicularin			C20H18O11	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O	BDCDNTVZSILEOY-UXYNSRGZSA-N	No	1	434.085	0
16135631	Nocathiacin I			C61H60N14O18S5	CC1C(C(CC(O1)OC2C3C4C5=NC(=CS5)C(=O)NC(COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6O)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)NC(C(=O)NC(=C(C)OC)C1=NC(=CS1)C(=O)N4)C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(C)O)N(C)C	FFLJEMWVYVKPDW-BKATUZMVSA-N	No	3.5	1436.281	0
673647	55667-40-8			C8H10Cl2O2	CC1(C(C1C(=O)O)C=C(Cl)Cl)C	LLMLSUSAKZVFOA-NJGYIYPDSA-N	No	3.3	208.006	0
41539	(1R-trans)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid	C19844		C8H10Cl2O2	CC1(C(C1C(=O)O)C=C(Cl)Cl)C	LLMLSUSAKZVFOA-UJURSFKZSA-N	No	3.3	208.006	0
7730	4-BROMOANISOLE			C7H7BrO	COC1=CC=C(C=C1)Br	QJPJQTDYNZXKQF-UHFFFAOYSA-N	No	2.8	185.968	0
14456	Methyltrimethoxysilane			C4H12O3Si	CO[Si](C)(OC)OC	BFXIKLCIZHOAAZ-UHFFFAOYSA-N	No	NA	136.056	0
5204	d-Sesamin		HMDB0034256	C20H18O6	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	PEYUIKBAABKQKQ-UHFFFAOYSA-N	No	2.7	354.11	0
590499	N-phenylpiperidine-4-carboxamide			C12H16N2O	C1CNCCC1C(=O)NC2=CC=CC=C2	AKQIYQXGTBXWND-UHFFFAOYSA-N	No	1.1	204.126	0
12270430	benzyl nitrate			C7H7NO3	C1=CC=C(C=C1)CO[N+](=O)[O-]	WOIVNLSVAKYSKX-UHFFFAOYSA-N	No	2	153.043	0
9980126	Diaminorhodamine-4M			C25H26N4O3	CN=C1C=CC(=C2C3=C(C=C(C=C3)N(C)C)OC4=C2C=CC(=C4)N(C)C)C(=C1N)C(=O)O	SEHXCXYNFKCWQY-UHFFFAOYSA-N	No	3.3	430.2	0
7998	Propyl chloroformate			C4H7ClO2	CCCOC(=O)Cl	QQKDTTWZXHEGAQ-UHFFFAOYSA-N	No	2.3	122.013	0
2779733	26663-77-4			C9H8N2O2	COC(=O)C1=CC2=C(C=C1)N=CN2	WJHHIVYNOVTVGY-UHFFFAOYSA-N	No	1.7	176.059	0
5281634	Gentiacaulein	C10064		C15H12O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)OC)O	WYOSCUWDVFHQFY-UHFFFAOYSA-N	No	2.7	288.063	0
5281658	Norswertianin	C10088		C13H8O6	C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O	RVOUOPDWADMVBA-UHFFFAOYSA-N	No	2.1	260.032	0
9620	FLUOROETHANE			C2H5F	CCF	UHCBBWUQDAVSMS-UHFFFAOYSA-N	No	0.9	48.038	0
11786594	ITX-5061 free base			C30H37N3O7S	CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)C(=O)C2=CC=C(C3=CC=CC=C32)OCCN4CCOCC4	UUROSJLZNDSXRF-UHFFFAOYSA-N	No	4.1	583.235	0
143253	Ethanol, 2-thymyloxy-			C12H18O2	CC1=CC(=C(C=C1)C(C)C)OCCO	CLSSBPVJCYTWNL-UHFFFAOYSA-N	No	3.1	194.131	0
5365676	2-Monolinolein		HMDB0011538	C21H38O4	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO	IEPGNWMPIFDNSD-HZJYTTRNSA-N	No	5.6	354.277	0
5280436	Aacocf3	C01397		C21H31F3O	CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(F)(F)F	PLWROONZUDKYKG-DOFZRALJSA-N	No	7.6	356.233	0
45107289	UNII-7YM030A71C			C42H56N6O10S	CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C=C)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5CCCCCN6C(=O)C7=C(C=C(C=C7)OC)N=C6O4)C8CCCC8	HMYVZDWJFQOHCD-XEZGQWAWSA-N	No	5	836.378	0
121596640	MK-6325			C42H56N6O9S	CC1(CC1)S(=O)(=O)NC(=O)C23CC2C=CCCCCCC4C(=O)N5CC(CC5C(=O)N3)OC6=NC7=C(C=CC(=C7)OC)N=C6CCCCCC8CCCC8OC(=O)N4	BLFKRFGLQFYXDF-WAZRELCSSA-N	No	5.8	820.383	0
95133	Glucose oxime			C6H13NO6	C(C(C(C(C(C=NO)O)O)O)O)O	FQDOAQMGAIINEJ-SLPGGIOYSA-N	No	-3.2	195.074	0
45480144	(S)-1-N2-(1-Carboxy-3-Phenylpropyl)-L-Lysyl-L-Tryptophan			C27H34N4O5	C1=CC=C(C=C1)CCC(C(=O)O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O	JXNGDSIPMBNTNL-KMDXXIMOSA-N	No	-2.4	494.253	0
10113	OXAMIDE			C2H4N2O2	C(=O)(C(=O)N)N	YIKSCQDJHCMVMK-UHFFFAOYSA-N	No	-1.6	88.027	0
3081771	Calixarene			C56H72O12	CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCC(=O)OC)CC4=CC(=CC(=C4OCC(=O)OC)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OCC(=O)OC)C(C)(C)C)C(C)(C)C)OCC(=O)OC	VTJUKNSKBAOEHE-UHFFFAOYSA-N	No	13.9	936.502	0
45358346	Zinc Carnosine			C9H12N4O3Zn	C1=C(N=C[N-]1)CC(C(=O)[O-])NC(=O)CCN.[Zn+2]	IGXZLYMCFZHNKW-UHFFFAOYSA-L	Yes	NA	288.02	0
57412325	Pixatimod			C51H88O60S13	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)COS(=O)(=O)O)OC6C(C(C(C(O6)COS(=O)(=O)O)OC7C(C(C(C(O7)COS(=O)(=O)O)OC8C(C(C(C(O8)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C)C	LNUFLCYMSVYYNW-ZPJMAFJPSA-N	No	-4.2	2076.02	0
86578360	ASP9726			C66H101N11O17S	CC1CN2C(C1O)C(=O)NCC(CC(C(=O)NC(C(=O)N3CC(CC3C(=O)NC(C(=O)NC(C2=O)C(CCNC(CO)CO)O)C(CC4=CC(=C(C=C4)O)OC)O)O)C(C)O)NCC5CCC(CC5)C(=N)SC(=N)C6=CC=C(C=C6)N7CCC(CC7)(C8CCCCC8)OC)O	NLFLMFDBGPGVJR-WIRKVVAVSA-N	No	2	1351.71	0
129712025	chromium chromium picolinate			C36H30Cr2N6O12	C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.[Cr].[Cr]	QZNOBYVVCOXGSK-UHFFFAOYSA-N	Yes	NA	842.073	0
3086671	Atreleuton	D03010		C16H15FN2O2S	CC(C#CC1=CC=C(S1)CC2=CC=C(C=C2)F)N(C(=O)N)O	MMSNEKOTSJRTRI-LLVKDONJSA-N	No	2.7	318.084	0
91265768	n-methacryloyl-l-histidine methyl ester			C11H15N3O3	CC(=C)C(=O)NC(CC1=CN=CN1)C(=O)OC	LTELWGJDCBOKRL-VIFPVBQESA-N	No	0.6	237.111	0
102234572	UDP-4-azido-4-deoxyxylose			C14H21N5O15P2	C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)N=[N+]=[N-]	IOWSFYJWTJLQMT-OCIMBMBZSA-N	No	-5	561.051	0
12855917	Ginsenoside Rh1		HMDB0039554	C36H62O9	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C	RAQNTCRNSXYLAH-UHFFFAOYSA-N	No	4.3	638.439	0
11725801	sauchinone			C20H20O6	CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5	GMTJIWUFFXGFHH-WPAOEJHSSA-N	No	2.8	356.126	0
102007780	sauchinone A			C20H20O6	CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5	GMTJIWUFFXGFHH-JYMFBHACSA-N	No	2.8	356.126	0
32931	2,4,5-Tribromophenol			C6H3Br3O	C1=C(C(=CC(=C1Br)Br)Br)O	XPUSKKJATQFMBF-UHFFFAOYSA-N	No	3.6	329.771	0
441434	Verbascose	C08252		C30H52O26	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OCC4C(C(C(C(O4)OC5(C(C(C(O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O	FLUADVWHMHPUCG-SWPIJASHSA-N	No	-10.1	828.275	0
165105	02/07/6322	C05410		C6H10O6	C(C(C1C(C(C(=O)O1)O)O)O)O	SXZYCXMUPBBULW-LECHCGJUSA-N	No	-2	178.048	0
332965	aspartylaspartate		HMDB0028749	C8H12N2O7	C(C(C(=O)NC(CC(=O)O)C(=O)O)N)C(=O)O	FRYULLIZUDQONW-UHFFFAOYSA-N	No	-5	248.064	0
107971	Daidzin	C10216	HMDB0033991	C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O	KYQZWONCHDNPDP-QNDFHXLGSA-N	No	0.7	416.111	0
14284556	GLUTAMIC ACID-LYSINE			C11H21N3O5	C(CCN)CC(C(=O)O)NC(=O)C(CCC(=O)O)N	BBBXWRGITSUJPB-UHFFFAOYSA-N	No	-6.3	275.148	0
93131	Glycylsarcosine			C5H10N2O3	CN(CC(=O)O)C(=O)CN	VYAMLSCELQQRAE-UHFFFAOYSA-N	No	-3.9	146.069	0
166775	Nystose			C24H42O21	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)O)O)O)O	FLDFNEBHEXLZRX-DLQNOBSRSA-N	No	-7.4	666.222	0
5280961	genistein	C06563	HMDB0003217	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O	TZBJGXHYKVUXJN-UHFFFAOYSA-N	No	2.7	270.053	0
263469	Pro-Pro		HMDB0011180	C10H16N2O3	C1CC(NC1)C(=O)N2CCCC2C(=O)O	RWCOTTLHDJWHRS-UHFFFAOYSA-N	No	-2.3	212.116	0
5317750	Glycitein	C14536	HMDB0005781	C16H12O5	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O	DXYUAIFZCFRPTH-UHFFFAOYSA-N	No	2.4	284.068	0
193508	H-Phe-Ser-OH			C12H16N2O4	C1=CC=C(C=C1)CC(C(=O)NC(CO)C(=O)O)N	ROHDXJUFQVRDAV-UWVGGRQHSA-N	No	-3.7	252.111	0
444679	ERGOSTEROL	C01694		C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C	DNVPQKQSNYMLRS-APGDWVJJSA-N	No	7.4	396.339	0
199	agmatine	C00179	HMDB0001432	C5H14N4	C(CCN=C(N)N)CN	QYPPJABKJHAVHS-UHFFFAOYSA-N	No	-1.5	130.122	0
433625	Arg-Ile		HMDB0028712	C12H25N5O3	CCC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)N	QYLJIYOGHRGUIH-UHFFFAOYSA-N	No	-4.2	287.196	0
5280373	biochanin A	C00814	HMDB0002338	C16H12O5	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O	WUADCCWRTIWANL-UHFFFAOYSA-N	No	3	284.068	0
4078684	tyrosylalanine		HMDB0029098	C12H16N2O4	CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	NLKUJNGEGZDXGO-UHFFFAOYSA-N	No	-3.1	252.111	0
135418794	1445-15-4			C7H9N5O	CN(C)C1=NC2=C(C(=O)N1)NC=N2	XMSMHKMPBNTBOD-UHFFFAOYSA-N	No	-0.5	179.081	0
114935	Coproporphyrin III	C05770	HMDB0000570	C36H38N4O8	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O	XNBNKCLBGTWWSD-UHFFFAOYSA-N	No	2.6	654.269	0
8369	MALTOL	C11918	HMDB0030776	C6H6O3	CC1=C(C(=O)C=CO1)O	XPCTZQVDEJYUGT-UHFFFAOYSA-N	No	0.4	126.032	0
10742	SYRINGIC ACID	C10833	HMDB0002085	C9H10O5	COC1=CC(=CC(=C1O)OC)C(=O)O	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	No	1	198.053	0
449	DL-Mevalonic acid		"HMDB0000227;HMDB0059629"	C6H12O4	CC(CCO)(CC(=O)O)O	KJTLQQUUPVSXIM-UHFFFAOYSA-N	No	-1	148.074	0
637775	SINAPIC ACID	C00482	"HMDB0032616;HMDB0127488"	C11H12O5	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	PCMORTLOPMLEFB-ONEGZZNKSA-N	No	1.5	224.068	0
439531	Stachyose	C01613	HMDB0003553	C24H42O21	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O	UQZIYBXSHAGNOE-XNSRJBNMSA-N	No	-8	666.222	0
167186	Pheophorbide a			C35H36N4O5	CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C	RKEBXTALJSALNU-UHFFFAOYSA-N	No	2.7	592.269	0
164619	D-Pinitol	"C03844;C06352"	"HMDB0034219;HMDB0034222"	C7H14O6	COC1C(C(C(C(C1O)O)O)O)O	DSCFFEYYQKSRSV-FEPQRWDDSA-N	No	-3.2	194.079	0
129626819	7,12-dioxolithocholate			C24H35O5-	CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(C4)O)C)C	MAFJMPFLJJCSTB-FQBQTYDJSA-M	No	3.6	403.248	-1
439853	3-Ketosphinganine	C02934	HMDB0001480	C18H37NO2	CCCCCCCCCCCCCCCC(=O)C(CO)N	KBUNOSOGGAARKZ-KRWDZBQOSA-N	No	5.7	299.282	0
91469	Equol	C14131	HMDB0002209	C15H14O3	C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O	ADFCQWZHKCXPAJ-GFCCVEGCSA-N	No	3	242.094	0
102526	938-96-5	C03080	HMDB0041683	C9H10O3	CC(C1=CC=C(C=C1)O)C(=O)O	ZHMMPVANGNPCBW-UHFFFAOYSA-N	No	1.6	166.063	0
9797038	isoleucyltryptophan		HMDB0028918	C17H23N3O3	CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N	BVRPESWOSNFUCJ-UHFFFAOYSA-N	No	-0.9	317.174	0
329275	Leu-Trp		HMDB0028940	C17H23N3O3	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N	BQVUABVGYYSDCJ-UHFFFAOYSA-N	No	-0.8	317.174	0
332962	aspartylleucine		HMDB0028757	C10H18N2O5	CC(C)CC(C(=O)O)NC(=O)C(CC(=O)O)N	ZVDPYSVOZFINEE-UHFFFAOYSA-N	No	-3.7	246.122	0
88079	19461-38-2			C8H16N2O3	CCC(C)C(C(=O)O)NC(=O)CN	KGVHCTWYMPWEGN-FSPLSTOPSA-N	No	-3	188.116	0
974	OXAMIC ACID	C01444		C2H3NO3	C(=O)(C(=O)O)N	SOWBFZRMHSNYGE-UHFFFAOYSA-N	No	-0.9	89.011	0
10367	2,6-Pyridinedicarboxylic acid		HMDB0033161	C7H5NO4	C1=CC(=NC(=C1)C(=O)O)C(=O)O	WJJMNDUMQPNECX-UHFFFAOYSA-N	No	0.6	167.022	0
5280666	Chrysoeriol	C04293	HMDB0030667	C16H12O6	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	SCZVLDHREVKTSH-UHFFFAOYSA-N	No	1.7	300.063	0
14340	1135-23-5		HMDB0062121	C10H12O4	COC1=C(C=CC(=C1)CCC(=O)O)O	BOLQJTPHPSDZHR-UHFFFAOYSA-N	No	0.7	196.074	0
38078	38641-94-0	C18564		C6H17N2O5P	CC(C)N.C(C(=O)O)NCP(=O)(O)O	ZEKANFGSDXODPD-UHFFFAOYSA-N	Yes	NA	228.088	0
1080	carbocysteine	D06393	HMDB0029415	C5H9NO4S	C(C(C(=O)O)N)SCC(=O)O	GBFLZEXEOZUWRN-UHFFFAOYSA-N	No	-3.1	179.025	0
4	1-Aminopropan-2-ol	C05771	HMDB0012136	C3H9NO	CC(CN)O	HXKKHQJGJAFBHI-UHFFFAOYSA-N	No	-1	75.068	0
54445	castanospermine	C02256		C8H15NO4	C1CN2CC(C(C(C2C1O)O)O)O	JDVVGAQPNNXQDW-TVNFTVLESA-N	No	-2.2	189.1	0
97363	GLY-ASP			C6H10N2O5	C(C(C(=O)O)NC(=O)CN)C(=O)O	SCCPDJAQCXWPTF-VKHMYHEASA-N	No	-4.5	190.059	0
3280446	Thr-Asp		HMDB0029057	C8H14N2O6	CC(C(C(=O)NC(CC(=O)O)C(=O)O)N)O	IOWJRKAVLALBQB-UHFFFAOYSA-N	No	-4.7	234.085	0
97856	Guanidinosuccinic acid			C5H9N3O4	C(C(C(=O)O)N=C(N)N)C(=O)O	VVHOUVWJCQOYGG-UHFFFAOYSA-N	No	-2	175.059	0
123689	N8-Acetylspermidine	C01029	"HMDB0002189;HMDB0060288"	C9H21N3O	CC(=O)NCCCCNCCCN	FONIWJIDLJEJTL-UHFFFAOYSA-N	No	-0.8	187.168	0
800	indole-3-acetaldehyde	C00637	HMDB0001190	C10H9NO	C1=CC=C2C(=C1)C(=CN2)CC=O	WHOOUMGHGSPMGR-UHFFFAOYSA-N	No	1.3	159.068	0
135440064	8-Hydroxy-2'-deoxyguanosine		HMDB0003333	C10H13N5O5	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O	HCAJQHYUCKICQH-VPENINKCSA-N	No	-2.6	283.092	0
13387	1-METHYL-2-PYRROLIDINONE	C11118		C5H9NO	CN1CCCC1=O	SECXISVLQFMRJM-UHFFFAOYSA-N	No	-0.5	99.068	0
5484352	L-Alanyl-L-alanine			C6H12N2O3	CC(C(=O)NC(C)C(=O)O)N	DEFJQIDDEAULHB-IMJSIDKUSA-N	No	-3.3	160.085	0
19188	PHENOXYACETIC ACID	C02181	HMDB0031609	C8H8O3	C1=CC=C(C=C1)OCC(=O)O	LCPDWSOZIOUXRV-UHFFFAOYSA-N	No	1.3	152.047	0
9433	aminophylline	D00227		C16H24N10O4	CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N	FQPFAHBPWDRTLU-UHFFFAOYSA-N	Yes	NA	420.198	0
69507	Fructose 6-Phosphate		HMDB0000124	C6H13O9P	C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O	GSXOAOHZAIYLCY-HSUXUTPPSA-N	No	-4.3	260.03	0
718	1,6-di-o-phosphonohex-2-ulofuranose			C6H14O12P2	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O	RNBGYGVWRKECFJ-UHFFFAOYSA-N	No	-5.6	339.996	0
7149	1-Phenyl-1,2-ethanediol			C8H10O2	C1=CC=C(C=C1)C(CO)O	PWMWNFMRSKOCEY-UHFFFAOYSA-N	No	0.4	138.068	0
3007	AMPHETAMINE	"C07514;D07445"	HMDB0014328	C9H13N	CC(CC1=CC=CC=C1)N	KWTSXDURSIMDCE-UHFFFAOYSA-N	No	1.8	135.105	0
76599	d-Glucoheptose			C7H14O7	C(C(C(C(C(C(C=O)O)O)O)O)O)O	YPZMPEPLWKRVLD-PJEQPVAWSA-N	No	-3.6	210.074	0
527	Propionaldehyde	C00479	HMDB0003366	C3H6O	CCC=O	NBBJYMSMWIIQGU-UHFFFAOYSA-N	No	0.6	58.042	0
1549237	sorbate			C6H7O2-	CC=CC=CC(=O)[O-]	WSWCOQWTEOXDQX-MQQKCMAXSA-M	No	2	111.045	-1
3806114	2,3-dihydroxybutanedioate			C4H4O6-2	C(C(C(=O)[O-])O)(C(=O)[O-])O	FEWJPZIEWOKRBE-UHFFFAOYSA-L	No	-0.6	148.001	-2
78798	Octaethylene glycol		HMDB0094680	C16H34O9	C(COCCOCCOCCOCCOCCOCCOCCO)O	GLZWNFNQMJAZGY-UHFFFAOYSA-N	No	-2.2	370.22	0
3621685	Leu-Ser		HMDB0028938	C9H18N2O4	CC(C)CC(C(=O)NC(CO)C(=O)O)N	XGDCYUQSFDQISZ-UHFFFAOYSA-N	No	-3.4	218.127	0
79718	Heptaethylene glycol		HMDB0061835	C14H30O8	C(COCCOCCOCCOCCOCCOCCO)O	XPJRQAIZZQMSCM-UHFFFAOYSA-N	No	-2	326.194	0
3081085	7-Hoca	C17337	HMDB0012458	C27H42O4	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C	SATGKQGFUDXGAX-MYWFJNCASA-N	No	5.9	430.308	0
58177710	1-palmitoyl-sn-glycero-3-phosphoethanolamine			C21H44NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O	YVYMBNSKXOXSKW-HXUWFJFHSA-N	No	4.6	453.286	0
263471	Tryptophylglycine		HMDB0029083	C13H15N3O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCC(=O)O)N	UYKREHOKELZSPB-UHFFFAOYSA-N	No	-2.1	261.111	0
17472	HEXAETHYLENE GLYCOL		HMDB0061822	C12H26O7	C(COCCOCCOCCOCCOCCO)O	IIRDTKBZINWQAW-UHFFFAOYSA-N	No	-1.9	282.168	0
68149	1,3-Dipalmitin		"HMDB0031011;HMDB0056009"	C35H68O5	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)O	GFAZGHREJPXDMH-UHFFFAOYSA-N	No	14	568.507	0
69698	701-44-0	C05842	HMDB0004193	C7H8N2O2	CN1C=C(C=CC1=O)C(=O)N	JLQSXXWTCJPCBC-UHFFFAOYSA-N	No	-1	152.059	0
7408625	H-Val-His-OH			C11H18N4O3	CC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)O)N	BNQVUHQWZGTIBX-IUCAKERBSA-N	No	-2.5	254.138	0
101180	16874-75-2			C9H14N4O3	CC(C(=O)O)NC(=O)C(CC1=CN=CN1)N	FRJIAZKQGSCKPQ-FSPLSTOPSA-N	No	-3.5	226.107	0
151134	Phenylalanylglutamate			C14H18N2O5	C1=CC=C(C=C1)CC(C(=O)NC(CCC(=O)O)C(=O)O)N	JXWLMUIXUXLIJR-QWRGUYRKSA-N	No	-3	294.122	0
65104	Phenylalanylphenylalanine		HMDB0013302	C18H20N2O3	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)O)N	GKZIWHRNKRBEOH-UHFFFAOYSA-N	No	-0.8	312.147	0
169485	3-Methylcrotonylglycine	C20828	HMDB0000459	C7H11NO3	CC(=CC(=O)NCC(=O)O)C	PFWQSHXPNKRLIV-UHFFFAOYSA-N	No	0.6	157.074	0
7322	2-Hydroxy-5-sulfobenzoic acid	C16199	HMDB0011725	C7H6O6S	C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O	YCPXWRQRBFJBPZ-UHFFFAOYSA-N	No	1.3	217.989	0
10443535	2-Hydroxyibuprofen		HMDB0060920	C13H18O3	CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)O	UJHKVYPPCJBOSG-UHFFFAOYSA-N	No	2.1	222.126	0
449407	Isoleucylvaline			C11H22N2O3	CCC(C)C(C(=O)NC(C(C)C)C(=O)O)N	BCXBIONYYJCSDF-CIUDSAMLSA-N	No	-2.2	230.163	0
99931	1,2-Dipalmitoyl-rac-glycerol			C35H68O5	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC	JEJLGIQLPYYGEE-UHFFFAOYSA-N	No	14	568.507	0
18218248	Trp-Asn		HMDB0029078	C15H18N4O4	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC(=O)N)C(=O)O)N	GRQCSEWEPIHLBI-UHFFFAOYSA-N	No	-3.5	318.133	0
18218188	Asn-Val		HMDB0028744	C9H17N3O4	CC(C)C(C(=O)O)NC(=O)C(CC(=O)N)N	KWBQPGIYEZKDEG-UHFFFAOYSA-N	No	-5.3	231.122	0
4575735	Ser-Tyr		HMDB0029051	C12H16N2O5	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CO)N)O	MALNXHYEPCSPPU-UHFFFAOYSA-N	No	-4.5	268.106	0
79070	DL-Leucylglycine		HMDB0028929	C8H16N2O3	CC(C)CC(C(=O)NCC(=O)O)N	LESXFEZIFXFIQR-UHFFFAOYSA-N	No	-2.3	188.116	0
13919048	Ser-Leu		HMDB0029043	C9H18N2O4	CC(C)CC(C(=O)O)NC(=O)C(CO)N	NFDYGNFETJVMSE-UHFFFAOYSA-N	No	-2.5	218.127	0
74706	1912-33-0	C20635	HMDB0029738	C11H11NO2	COC(=O)CC1=CNC2=CC=CC=C21	KTHADMDGDNYQRX-UHFFFAOYSA-N	No	1.7	189.079	0
259321	Leucylalanine		HMDB0028922	C9H18N2O3	CC(C)CC(C(=O)NC(C)C(=O)O)N	HSQGMTRYSIHDAC-UHFFFAOYSA-N	No	-2.8	202.132	0
19816750	tyrosylglutamic acid		HMDB0029104	C14H18N2O6	C1=CC(=CC=C1CC(C(=O)NC(CCC(=O)O)C(=O)O)N)O	PDSLRCZINIDLMU-UHFFFAOYSA-N	No	-3.6	310.116	0
3634442	PPARgamma Antagonist III, G3335		HMDB0029082	C16H19N3O5	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCC(=O)O)C(=O)O)N	PWIQCLSQVQBOQV-UHFFFAOYSA-N	No	-2.6	333.132	0
19309	3658-77-3	C20717	HMDB0040594	C6H8O3	CC1C(=O)C(=C(O1)C)O	INAXVXBDKKUCGI-UHFFFAOYSA-N	No	0.7	128.047	0
8697	2-ETHYLHEXANOIC ACID		"HMDB0031230;HMDB0062546"	C8H16O2	CCCCC(CC)C(=O)O	OBETXYAYXDNJHR-UHFFFAOYSA-N	No	2.6	144.115	0
151003	Arginylproline			C11H21N5O3	C1CC(N(C1)C(=O)C(CCCN=C(N)N)N)C(=O)O	LQJAALCCPOTJGB-YUMQZZPRSA-N	No	-4.3	271.164	0
129848880	4-methylcatechol sulfate			C7H6O6S	CC1=C2C(=C(C=C1OS(=O)(=O)O2)O)O	AATDNGCLCGOWJE-UHFFFAOYSA-N	No	1.1	217.989	0
102175	N6-Methyladenosine		HMDB0004044	C11H15N5O4	CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O	VQAYFKKCNSOZKM-IOSLPCCCSA-N	No	-0.4	281.112	0
152198	H-His-Phe-OH			C15H18N4O3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC2=CN=CN2)N	XMAUFHMAAVTODF-STQMWFEESA-N	No	-2.7	302.138	0
4420322	Thr-Leu		HMDB0029065	C10H20N2O4	CC(C)CC(C(=O)O)NC(=O)C(C(C)O)N	BQBCIBCLXBKYHW-UHFFFAOYSA-N	No	-2.7	232.142	0
7009650	His-Trp			C17H19N5O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC3=CN=CN3)N	FBTYOQIYBULKEH-ZFWWWQNUSA-N	No	-2.4	341.149	0
4060215	His-Ile		HMDB0028888	C12H20N4O3	CCC(C)C(C(=O)O)NC(=O)C(CC1=CN=CN1)N	IDXZDKMBEXLFMB-UHFFFAOYSA-N	No	-2.8	268.154	0
4128305	leucylasparagine		HMDB0028924	C10H19N3O4	CC(C)CC(C(=O)NC(CC(=O)N)C(=O)O)N	MLTRLIITQPXHBJ-UHFFFAOYSA-N	No	-4.5	245.138	0
18218182	Asn-Leu		HMDB0028735	C10H19N3O4	CC(C)CC(C(=O)O)NC(=O)C(CC(=O)N)N	HXWUJJADFMXNKA-UHFFFAOYSA-N	No	-4.3	245.138	0
8617	Indole-3-butyric acid	C11284	HMDB0002096	C12H13NO2	C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O	JTEDVYBZBROSJT-UHFFFAOYSA-N	No	2.3	203.095	0
18218246	Thr-Ile		HMDB0029064	C10H20N2O4	CCC(C)C(C(=O)O)NC(=O)C(C(C)O)N	LUMXICQAOKVQOB-UHFFFAOYSA-N	No	-2.7	232.142	0
163959	Ibuprofen acyl glucuronide		"HMDB0010343;HMDB0060919"	C19H26O8	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O	ABOLXXZAJIAUGR-JPMMFUSZSA-N	No	2	382.163	0
163311	Cidofovir diphosphate			C8H15N3O9P2	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)OP(=O)(O)O	SZWFTLGNTAKMDI-LURJTMIESA-N	No	-4.7	359.028	0
2784	clidinium	C07853	HMDB0014909	C22H26NO3+	C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	HOOSGZJRQIVJSZ-UHFFFAOYSA-N	No	3.3	352.191	1
57339250	UNII-13539D6GO8			C194H295N53O58S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CNC=N3)NC(=O)C(CC4=CNC=N4)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC6=CNC=N6)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)N	FEWOUVRMGWFWIH-ILZZQXMPSA-N	No	-13.1	4329.155	0
160540	Abequose	C06471		C6H12O4	CC1C(CC(C(O1)O)O)O	KYPWIZMAJMNPMJ-JDJSBBGDSA-N	No	-1.1	148.074	0
16174	Saitomycin	C01567		C17H23N7O5	CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N	NXYZPLILSHUEBR-UHFFFAOYSA-N	No	-2.4	405.176	0
6335988	whewellite			C2H4CaO5	C(=O)(C(=O)O)O.O.[Ca]	OTCGCPARNNLRKH-UHFFFAOYSA-N	Yes	NA	147.968	0
14429109	4-HDoHE			C22H32O3	CCC=CCC=CCC=CCC=CCC=CC=CC(CCC(=O)O)O	IFRKCNPQVIJFAQ-PQVBWYSWSA-N	No	5.1	344.235	0
129631637	calcium sodium bicarbonate			C3H3CaNaO9	C(=O)(O)[O-].C(=O)(O)[O-].C(=O)(O)[O-].[Na+].[Ca+2]	SBZQYJXSXCJHNG-UHFFFAOYSA-K	Yes	NA	245.93	0
75889	Methylene green			C16H17ClN4O2S	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C(=C3S2)[N+](=O)[O-].[Cl-]	YYGBVRCTHASBKD-UHFFFAOYSA-M	Yes	NA	364.076	0
38875	2,2',3,5'-TETRACHLOROBIPHENYL			C12H6Cl4	C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl	ALDJIKXAHSDLLB-UHFFFAOYSA-N	No	5.8	291.919	0
6451151	SALACINOL			C9H18O9S2	C1C(C(C([S+]1CC(C(CO)OS(=O)(=O)[O-])O)CO)O)O	SOWRVDSZMRPKRG-XESHOGEWSA-N	No	-3	334.039	0
42632210	Kotalanol			C12H24O12S2	C1C(C(C([S+]1CC(C(C(C(C(CO)O)O)O)OS(=O)(=O)[O-])O)CO)O)O	OMKXVFDVAGCPBS-GTEYUELZSA-N	No	-4.9	424.071	0
44224254	Neokotalanol			C12H25O9S+	C1C(C(C([S+]1CC(C(C(C(C(CO)O)O)O)O)O)CO)O)O	JWOANRNVWBCYDC-PVOSGLMWSA-N	No	-4.4	345.122	1
5315988	Cochinchinenin			C31H30O7	COC1=C(C=CC(=C1)O)CCC(C2=CC=C(C=C2)O)C3=C(C=C(C(=C3)CCC(=O)C4=CC=C(C=C4)O)O)O	SFIYEXDIBBOYMW-UHFFFAOYSA-N	No	5.9	514.199	0
1132979	2510-37-4			C6H7NO3	CC1=C(OC(=N1)C)C(=O)O	JLSFKHJNJFXGAB-UHFFFAOYSA-N	No	1	141.043	0
6442612	10-Shogaol		HMDB0031462	C21H32O3	CCCCCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC	FADFGCOCHHNRHF-VAWYXSNFSA-N	No	5.9	332.235	0
11204185	Siphonaxanthin			C40H56O4	CC1=C(C(CC(C1)O)(C)C)CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)CO	SUCKEYMKNGZJHK-ZARIWKGHSA-N	No	8.3	600.418	0
627458	Methyl triclosan			C13H9Cl3O2	COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl	NLYDHBBTVWMLFD-UHFFFAOYSA-N	No	5.5	301.967	0
105143	bismuth(3+)		HMDB0002196	Bi+3	[Bi+3]	JDIBGQFKXXXXPN-UHFFFAOYSA-N	No	NA	208.98	3
16212629	atto488			C21H26ClN3O6	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=[N+]2CCCC(=O)O)N(C)C.[O-]Cl(=O)(=O)=O	KCYUESOHZRSRGP-UHFFFAOYSA-N	Yes	NA	451.151	0
345361	3-Fluoroisonicotinic acid			C6H4FNO2	C1=CN=CC(=C1C(=O)O)F	POLXLLIQWDBJMD-UHFFFAOYSA-N	No	0.5	141.023	0
11983313	CHEMBL1630331			C18H16N2O2Se	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCC[Se]C#N	ZARZXRPNKWQSQB-UHFFFAOYSA-N	No	NA	372.038	0
3610	hexylresorcinol	D04441	HMDB0032567	C12H18O2	CCCCCCC1=C(C=C(C=C1)O)O	WFJIVOKAWHGMBH-UHFFFAOYSA-N	No	3.5	194.131	0
11074154	5,7-Dichloropyrazolo[1,5-a]pyrimidine			C6H3Cl2N3	C1=C2N=C(C=C(N2N=C1)Cl)Cl	JMTFWCYVZOFHLR-UHFFFAOYSA-N	No	2.2	186.97	0
18595884	N-Methacryloyl-L-glutamic acid			C9H13NO5	CC(=C)C(=O)NC(CCC(=O)O)C(=O)O	BCKKKQIAPZBSDV-LURJTMIESA-N	No	0	215.079	0
9894653	ezetimibe-glucuronide			C30H29F2NO9	C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)OC5C(C(C(C(O5)C(=O)O)O)O)O	UOFYCFMTERCNEW-ADEYADIWSA-N	No	2.4	585.181	0
137550	Anilino radical			C6H6N	C1=CC=C(C=C1)[NH]	HSMPSHPWCOOUJH-UHFFFAOYSA-N	No	0.9	92.05	0
71165	Morsuximide			C16H20N2O3	CC1(CC(=O)N(C1=O)CN2CCOCC2)C3=CC=CC=C3	WCHQWOQHNBKKDS-UHFFFAOYSA-N	No	1	288.147	0
6450226	Torilin			C22H32O5	CC=C(C)C(=O)OC1CC(C2CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)C	IQWVFAXBJQKUDH-TXCQZRSTSA-N	No	3.4	376.225	0
11658383	1-Methyl-1H-imidazole-2-sulfonyl chloride			C4H5ClN2O2S	CN1C=CN=C1S(=O)(=O)Cl	VIGPKJYEYGGCLK-UHFFFAOYSA-N	No	0.4	179.976	0
29978335	S-(N,N-Diethylcarbamoyl)glutathione			C15H26N4O7S	CCN(CC)C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	WZXBYDBYBIGAQN-UWVGGRQHSA-N	No	-3.6	406.152	0
6415	Tribromoacetic acid			C2HBr3O2	C(=O)(C(Br)(Br)Br)O	QIONYIKHPASLHO-UHFFFAOYSA-N	No	2.2	295.751	0
11219835	Ataluren	D09323		C15H9FN2O3	C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC(=CC=C3)C(=O)O)F	OOUGLTULBSNHNF-UHFFFAOYSA-N	No	3.1	284.06	0
5274585	Quercituron			C21H18O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	DUBCCGAQYVUYEU-ZUGPOPFOSA-N	No	0.6	478.075	0
451991	1,4-dideoxy-1,4-imino-d-arabinitol			C5H11NO3	C1C(C(C(N1)CO)O)O	OQEBIHBLFRADNM-UOWFLXDJSA-N	No	-1.7	133.074	0
135889290	Compound Z			C10H10N5O7P	C1C(C(OP(=O)(O1)O)C(=O)C2=CN=C3C(=N2)C(=O)NC(=N3)N)O	ONCCWDRMOZMNSM-FBCQKBJTSA-N	No	-2.8	343.032	0
11311158	iriflophenone			C13H10O5	C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2O)O)O)O	AOJWDTJDEGSHOA-UHFFFAOYSA-N	No	2.4	246.053	0
57340959	GAL-021			C11H22N6O	CCCNC1=NC(=NC(=N1)N(C)OC)NCCC	FJNLCHNQVJVCPY-UHFFFAOYSA-N	No	2.9	254.186	0
5318882	Kurarinone			C26H30O6	CC(=CCC(CC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)OC)O)C(=C)C)C	LTTQKYMNTNISSZ-UHFFFAOYSA-N	No	5.6	438.204	0
129650381	pentagalloyl glucopyranose			C41H32O26	C1=C(C=C(C(=C1O)O)O)C(=O)C2(C(C(C(C(O2)(C(=O)C3=CC(=C(C(=C3)O)O)O)O)(C(=O)C4=CC(=C(C(=C4)O)O)O)O)(C(=O)C5=CC(=C(C(=C5)O)O)O)O)(C(=O)C6=CC(=C(C(=C6)O)O)O)O)CO	YZSOOCHSOBMOTH-BFIVMQNUSA-N	No	-0.3	940.118	0
5281779	Irilone	C10467	HMDB0033820	C16H10O6	C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O	NUGRQNBDTZWXTP-UHFFFAOYSA-N	No	2.8	298.048	0
45380417	PYRAOXYSTROBIN			C22H21ClN2O4	CN1C(=CC(=N1)C2=CC=C(C=C2)Cl)OCC3=CC=CC=C3C(=COC)C(=O)OC	URXNNPCNKVAQRA-XMHGGMMESA-N	No	4.4	412.119	0
11285653	Picoxystrobin			C18H16F3NO4	COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC	IBSNKSODLGJUMQ-SDNWHVSQSA-N	No	3.6	367.103	0
101063449	Strobilurin			C25H30O7	CC(=CC1OC(C2(O1)COC3=C(O2)C=C(C=C3)C=CC=C(C)C(=COC)C(=O)O)(C)C)C	VNWDELVQQMLKLU-GRSFDQCUSA-N	No	5	442.199	0
157348	Amsalog			C26H30N4O8S2	CC1=CC=CC2=C(C3=C(C(=CC=C3)C(=O)NC)N=C12)NC4=C(C=C(C=C4)NS(=O)(=O)C)OC.C(CS(=O)(=O)O)O	MWXDBWAFWBSGFA-UHFFFAOYSA-N	Yes	NA	590.151	0
137580	4-Methoxyphenyl			C7H7O	COC1=CC=[C]C=C1	GPKUICFDWYEPTK-UHFFFAOYSA-N	No	2.1	107.05	0
81109	6,7-Dimethyl-2,3-di(2-pyridyl)quinoxaline			C20H16N4	CC1=CC2=C(C=C1C)N=C(C(=N2)C3=CC=CC=N3)C4=CC=CC=N4	NACXMBPTPBZQHY-UHFFFAOYSA-N	No	3.2	312.137	0
5318763	CHEMBL515798			C21H20O10	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O	SOSLMHZOJATCCP-QBWVUYDZSA-N	No	1.2	432.106	0
441885	Protodeltonin	C08895		C51H84O23	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O	RPYHJEFMMXMMHG-AATSBFCISA-N	No	-1.8	1064.54	0
441884	Deltonin	C08894		C45H72O17	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	OLAMGHNQGZIWHZ-YIKYYZBWSA-N	No	0.8	884.477	0
44429638	Progenin II			C39H62O12	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)C)OC1	ZUMDKMTZYHACBK-HCTICQNOSA-N	No	2.4	722.424	0
21198143	2-bromo-1,3-dichloro-5-fluorobenzene			C6H2BrCl2F	C1=C(C=C(C(=C1Cl)Br)Cl)F	OSXAPJFZNJFFJS-UHFFFAOYSA-N	No	4	241.87	0
123470	37920-25-5			C12H16O	CCCCC1=CC=C(C=C1)C(=O)C	MQESVSITPLILCO-UHFFFAOYSA-N	No	3.4	176.12	0
22472390	Nitric acid, monohydrate			H3NO4	[N+](=O)(O)[O-].O	FGHSTPNOXKDLKU-UHFFFAOYSA-N	Yes	NA	81.006	0
146725	Tris-(1,10-phenanthroline)ruthenium			C36H24N6Ru	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ru]	DOIVPHUVGVJOMX-UHFFFAOYSA-N	Yes	NA	642.111	0
9919680	MK-0873			C25H18N4O3	C1CC1NC(=O)C2=CN(C3=C(C2=O)C=CC=N3)C4=CC=CC(=C4)C#CC5=C[N+](=CC=C5)[O-]	JJWKQXNHYDJXKF-UHFFFAOYSA-N	No	2.5	422.138	0
3078139	fipronil sulfone			C12H4Cl2F6N4O2S	C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F	LGHZJDKSVUTELU-UHFFFAOYSA-N	No	4.7	451.934	0
50923137	PIT-2			C17H12N2O4S2	C1=CC=C(C=C1)CC2=CC(=C(C=C2C=C3C(=O)NC(=S)S3)O)[N+](=O)[O-]	VPJNHENYNGSMLD-DHDCSXOGSA-N	No	4.7	372.024	0
8018	2-Methoxyethylamine			C3H9NO	COCCN	ASUDFOJKTJLAIK-UHFFFAOYSA-N	No	-0.9	75.068	0
356759	Erianin			C18H22O5	COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)OC)OC)O	UXDFUVFNIAJEGM-UHFFFAOYSA-N	No	3.7	318.147	0
3035842	Immepip	C17932		C9H15N3	C1CNCCC1CC2=CN=CN2	MCNGUYXRBCIGOV-UHFFFAOYSA-N	No	0.7	165.127	0
24768260	Inhibitor CC			C44H70N8O6	CC(C)C(C(=O)NC(CC1CCCCC1)C(C(C(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)O)NC(=O)N(C)CC4=CC=CC=N4	GOFBMDJZIXCQGV-UNHORJANSA-N	No	6.3	806.542	0
44129660	GNF-5			C20H17F3N4O3	C1=CC(=CC(=C1)C(=O)NCCO)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F	IIQUYGWWHIHOCF-UHFFFAOYSA-N	No	3.5	418.125	0
6474893	Go-Y022			C19H18O5	COC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O	ISIMGBQRFXXNON-FCXRPNKRSA-N	No	3.3	326.115	0
124069	Dihydrosanguinarine	C05191		C20H15NO4	CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6	CIUHLXZTZWTVFL-UHFFFAOYSA-N	No	4.1	333.1	0
485077	Dihydrochelerythrine			C21H19NO4	CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5	ALZAZMCIBRHMFF-UHFFFAOYSA-N	No	4.2	349.131	0
6917802	Guan-fu base A			C24H31NO6	CC(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)O)OC(=O)C)O)C	OGNUSOJAYIHLNS-FODRTREWSA-N	No	0.6	429.215	0
130976	Phlorofucofuroeckol A			C30H18O14	C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=CC(=C5C(=C43)OC6=C(O5)C(=C(C=C6O)O)OC7=CC(=CC(=C7)O)O)O)O)O)O	SLWPBUMYPRVYIJ-UHFFFAOYSA-N	No	4.7	602.07	0
123308	Lithium metaborate			BLiO2	[Li+].B(=O)[O-]	HZRMTWQRDMYLNW-UHFFFAOYSA-N	Yes	NA	50.015	0
23668852	Lithium metaborate dihydrate			BH4LiO4	[Li+].B(=O)[O-].O.O	MAXQFCAELLTPNS-UHFFFAOYSA-N	Yes	NA	86.036	0
10351433	UNII-I24KIH8EZS			C60H94N14O16	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)N	SKGURMFKEAFAGD-CSYZDTNESA-N	No	-0.8	1266.697	0
23263	3,6-Diphenyl-1,2,4,5-tetrazine			C14H10N4	C1=CC=C(C=C1)C2=NN=C(N=N2)C3=CC=CC=C3	XAUWSIIGUUMHQQ-UHFFFAOYSA-N	No	1.9	234.091	0
91511	Bisphenol F diglycidyl ether			C19H20O4	C1C(O1)COC2=CC=C(C=C2)CC3=CC=C(C=C3)OCC4CO4	XUCHXOAWJMEFLF-UHFFFAOYSA-N	No	3.2	312.136	0
132324	N,N'-Bis(2-bromoethyl)phosphorodiamidic acid	C21578		C4H11Br2N2O2P	C(CBr)NP(=O)(NCCBr)O	FUNYDODCWWGJJA-UHFFFAOYSA-N	No	-0.1	309.89	0
5319493	Sappanchalcone			C16H14O5	COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O	JVGNTXGHBHMJDO-QHHAFSJGSA-N	No	2.6	286.084	0
128001	Protosappanin A			C15H12O5	C1C(=O)COC2=C(C=CC(=C2)O)C3=CC(=C(C=C31)O)O	MUKYVRVYBBYJSI-UHFFFAOYSA-N	No	2	272.068	0
93374	MELAMINE FORMALDEHYDE			C4H8N6O	C=O.C1(=NC(=NC(=N1)N)N)N	IVJISJACKSSFGE-UHFFFAOYSA-N	Yes	NA	156.076	0
135487441	4FDC			C64H94N12O16	CCC(CO)NCCNC(CC)CO.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.C1=CN=CC=C1C(=O)NN.C1=CN=C(C=N1)C(=O)N	YQMYSPPIKSPKRT-OMPNIGNOSA-N	Yes	NA	1286.691	0
54676905	lfm-a13			C11H8Br2N2O2	CC(=C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br)O	UVSVTDVJQAJIFG-VURMDHGXSA-N	No	3.8	359.893	0
5458687	COTYLENIN A			C33H50O11	CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C(O4)COC)OC(O5)C(O6)(C)C7CO7)O)C(C)C)C)(COC)O	SMQRKTIIIYTOTN-BQPZYPMMSA-N	No	0.2	622.335	0
101156006	Fusicoccane			C20H36	CC1CCC2C(CCC2(CC3C1CCC3C)C)C(C)C	HQUIOTSHLCINRU-SLLBGGHUSA-N	No	7.9	276.282	0
442089	Stevioside	C09189		C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-HYDKPPNVSA-N	No	-1.2	804.378	0
137178747	cisplatin camptothecin			C19H15N2O4Pt-	CCC(C1=[C-]C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)(C(=O)O)O.[Pt]	UAOCYVUKJSEVOM-FYZYNONXSA-N	Yes	NA	530.068	-1
9848354	Phentermine mixture with topiramate			C22H36N2O8S	CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C.CC(C)(CC1=CC=CC=C1)N	PWDLDBWXTVILPC-WGAVTJJLSA-N	Yes	NA	488.219	0
9898183	CHEMBL3422426			C54H71N15O9	CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C	GGYWLZFXFKFWKL-XOJVSUSESA-N	No	1.3	1073.556	0
42294	Microbiocide 886			C4H5CaCl2NOS	CN1C(=O)C=CS1.[Cl-].[Cl-].[Ca+2]	ZNUJLBVUZKNDOW-UHFFFAOYSA-L	Yes	NA	224.909	0
164305	130714-47-5			C17H25N5O4	COC1C(C(OC1N2C=NC3=C2N=CN=C3NC4CCCCC4)CO)O	JAKAFSGZUXCHLF-LSCFUAHRSA-N	No	2	363.191	0
208907	Ladostigil			C16H20N2O2	CCN(C)C(=O)OC1=CC2=C(CCC2NCC#C)C=C1	LHXOCOHMBFOVJS-OAHLLOKOSA-N	No	2	272.152	0
46944733	VcMMAE			C68H105N11O15	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O	NLMBVBUNULOTNS-HOKPPMCLSA-N	No	4.9	1315.779	0
11316354	daidzein-7-o-glucuronide		HMDB0041718	C21H18O10	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	MMIBOZXVZLENRZ-ZFORQUDYSA-N	No	0.9	430.09	0
3496888	Methyl 16-hydroxyhexadecanoate			C17H34O3	COC(=O)CCCCCCCCCCCCCCCO	AOTMRIXFFOGWDT-UHFFFAOYSA-N	No	5.9	286.251	0
133081974	DMAMCL			C17H28NO3+	CC1=C2CCC(C2C3C(CC1)C(C(=O)O3)C[NH+](C)C)(C)O	ZPBIJIIQXPRJSS-WNZSCWOMSA-O	No	1.5	294.207	1
100926081	n-nitroso-2-methylthiazolidine-4-carboxylic acid			C5H8N2O3S	CC1N(C(CS1)C(=O)O)N=O	IENHCEGSGRQUTP-BKLSDQPFSA-N	No	0.8	176.026	0
25811	N-NITROSOSARCOSINE	C19286		C3H6N2O3	CN(CC(=O)O)N=O	HJMPSKKJHVWPBK-UHFFFAOYSA-N	No	-0.2	118.038	0
25085242	DSGEGDFLAEGGGVR			C60H92N18O25	CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)N	JAMFMQAPZKXSKC-JLGYDLMFSA-N	No	-9.7	1464.648	0
158349	156571-46-9			C20H21N3O5	CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)NCCN3C(=O)C=CC3=O	IXQPRUQVJIJUEB-UHFFFAOYSA-N	No	2.1	383.148	0
129830393	10-amidinobenzonaphthyridine			C13H12N4	C1C2=C(N=CC=C2)N(C3=CC=CC=C31)C(=N)N	PBMFTABLURJDPD-UHFFFAOYSA-N	No	1.6	224.106	0
86670193	chromium histidinate			C18H24CrN9O6	C1=C(NC=N1)CC(C(=O)[O-])N.C1=C(NC=N1)CC(C(=O)[O-])N.C1=C(NC=N1)CC(C(=O)[O-])N.[Cr+3]	QJOSVOSTKBUREB-BBDGQJMTSA-K	Yes	NA	514.125	0
5273472	CINNAMAMIDE			C9H9NO	C1=CC=C(C=C1)C=CC(=O)N	APEJMQOBVMLION-VOTSOKGWSA-N	No	1.4	147.068	0
2794256	287937-12-6			C22H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCN	DLHLOYYQQGSXCC-UHFFFAOYSA-N	No	5.7	347.282	0
6483057	noladin ether		HMDB0013657	C23H40O3	CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO	CUJUUWXZAQHCNC-DOFZRALJSA-N	No	5.7	364.298	0
129817544	zinc creatinine			C4H7N2OZn-3	[CH3-].[CH2-]C(=O)N=[C-]N.[Zn]	FEPZJYBCOFVHPZ-UHFFFAOYSA-N	Yes	NA	162.985	-3
78160	Erucin		HMDB0033764	C6H11NS2	CSCCCCN=C=S	IHQDGXUYTSZGOG-UHFFFAOYSA-N	No	3	161.033	0
5458461	ARTOCARPIN		HMDB0030849	C26H28O6	CC(C)C=CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC	KRGDFVQWQJIMEK-RMKNXTFCSA-N	No	5.7	436.189	0
124970	Ribavirin 5'-diphosphate			C8H14N4O11P2	C1=NC(=NN1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O)C(=O)N	HWSPXPQHONXITJ-AFCXAGJDSA-N	No	-4.6	404.013	0
11629473	Polygalasaponin F			C53H86O23	CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O	VRDCOPNSCZLBLD-JKVIPCSCSA-N	No	-0.7	1090.556	0
125001	32981-86-5			C29H36O10	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O	YWLXLRUDGLRYDR-UHFFFAOYSA-N	No	0.6	544.231	0
6325136	5-Epicanadensene			C30H42O12	CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)C	USDGRBIQBGVGOS-LBAPPZQKSA-N	No	0.5	594.268	0
10054413	Taxinine			C35H42O9	CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C	BAYHEZUZRPMUDM-RZHPVIQDSA-N	No	4.5	606.283	0
155831	DEACETYLTAXOL			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-MHHARFCSSA-N	No	1.9	811.32	0
5464317	Cefozopran Dihydrochloride			C19H17N9O5S2	CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-]	QDUIJCOKQCCXQY-HEOFFLBTSA-N	No	0.7	515.079	0
9949411	metaglidasen			C15H10ClF3O3	C1=CC(=CC(=C1)OC(C2=CC=C(C=C2)Cl)C(=O)O)C(F)(F)F	DDTQLPXXNHLBAB-UHFFFAOYSA-N	No	4.7	330.027	0
62674	CESIUM NITRATE			CsNO3	[N+](=O)([O-])[O-].[Cs+]	NLSCHDZTHVNDCP-UHFFFAOYSA-N	Yes	NA	194.893	0
44420106	2,3-dihydroamentoflavone			C30H20O10	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O	JVBCTBWKMWXQQO-VWLOTQADSA-N	No	4.8	540.106	0
24882007	CHEMBL1186220			C10H11N5	C1CN=C(N1)NN2C3=CC=CC=C3C=N2	PFTFJTOQCWYCNM-UHFFFAOYSA-N	No	0.7	201.101	0
4624318	N-Iodoacetyl-|A-(2-naphthyl)-alanine			C15H14INO3	C1=CC=C2C=C(C=CC2=C1)CC(C(=O)O)NC(=O)CI	CGTIVLUYQQMXDB-UHFFFAOYSA-N	No	3.1	383.002	0
71510876	Xiamenmycin A			C21H29NO6	CC(C(C(=O)O)NC(=O)C1=CC2=C(C=C1)OC(C(C2)O)(C)CCC=C(C)C)O	JEQRSDJVWOFRBQ-ILLDPMRGSA-N	No	2.5	391.199	0
135900088	AR-VS			C38H62ClN17O6	CC(C)C(C(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)C(C)N4C=C(N=N4)CCC[NH+]=C(N)N)NCCOCCOCCOCC#C)N5C=C(N=N5)CCO.[Cl-]	LYGWTIMOEABBDR-MAZAEXLASA-N	Yes	NA	887.476	0
148202	Karenitecin	D09327		C25H28N2O4Si	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CC[Si](C)(C)C)O	POADTFBBIXOWFJ-VWLOTQADSA-N	No	NA	448.182	0
3033690	ZOFENOPRIL CALCIUM	D03767		C44H44CaN2O8S4	CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CC(CC2C(=O)[O-])SC3=CC=CC=C3.[Ca+2]	NSYUKKYYVFVMST-LETVYOFWSA-L	Yes	NA	896.161	0
5274428	SQ109			C22H38N2	CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C	JFIBVDBTCDTBRH-REZTVBANSA-N	No	5.1	330.303	0
110624	benzene- hexane(1:1)			C12H20	CCCCCC.C1=CC=CC=C1	SLUNEGLMXGHOLY-UHFFFAOYSA-N	Yes	NA	164.157	0
125804	133872-48-7			C14H23N3O7S	C=CC(CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	DJDZSKKPHYBDRV-AGROOBSYSA-N	No	-4.1	377.126	0
14539948	diplacone			C25H28O6	CC(=CCCC(=CCC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)O)C)C	XCYSQFHYFNWYFP-VIZOYTHASA-N	No	5.8	424.189	0
5716903	Bonannione A			C25H28O5	CC(=CCCC(=CCC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)O)C)C	XYIQIBWIEGCVQY-RWHUQTJRSA-N	No	6.2	408.194	0
76966282	UNII-A06040390W			C24H40O7S	CC(CCCOS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C	OAKDBNNISQJEJA-RTYFXBAISA-N	No	3	472.249	0
13210179	3-(Trihydroxygermyl)propanoic acid			C3H11GeO5	C(C[Ge])C(=O)O.O.O.O	LZIZCRNBBGNAJO-UHFFFAOYSA-N	Yes	NA	200.982	0
85210	15961-23-6			C3H5Cl3GeO2	C(C[Ge](Cl)(Cl)Cl)C(=O)O	NLIJOIUVZBYQRS-UHFFFAOYSA-N	No	NA	251.857	0
10328286	thonningianin A			C42H34O21	C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O	XQVKQEFQGYTUAR-VHBRHXFYSA-N	No	3.8	874.159	0
10877291	D-arabinofuranose	C21067		C5H10O5	C(C1C(C(C(O1)O)O)O)O	HMFHBZSHGGEWLO-ZRMNMSDTSA-N	No	-2	150.053	0
7674	Ethoxybenzene			C8H10O	CCOC1=CC=CC=C1	DLRJIFUOBPOJNS-UHFFFAOYSA-N	No	2.5	122.073	0
7048810	Levotofisopam	D04721		C22H26N2O4	CCC1C(=NN=C(C2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC)C	RUJBDQSFYCKFAA-OAHLLOKOSA-N	No	3.2	382.189	0
6437723	IBD 78			C17H19NS	CNCCC=C1C2=C(CCC3=CC=CC=C31)SC=C2	RDBMZAMQBNYOIJ-VIZOYTHASA-N	No	3.7	269.124	0
11218352	1,2-diphenylpyrrolidine			C16H17N	C1CC(N(C1)C2=CC=CC=C2)C3=CC=CC=C3	VBNPEDFPOFUPQW-UHFFFAOYSA-N	No	4.1	223.136	0
56649450	alpelisib	D11011		C19H22F3N5O2S	CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F	STUWGJZDJHPWGZ-LBPRGKRZSA-N	No	3.2	441.145	0
24180748	Sodium bromoethylsulfonate			C2H5BrNaO3S+	C(CBr)S(=O)(=O)O.[Na+]	HNFOAHXBHLWKNF-UHFFFAOYSA-N	Yes	NA	210.904	1
33662	2-BROMOETHANESULFONIC ACID			C2H5BrO3S	C(CBr)S(=O)(=O)O	OQFSYHWITGFERZ-UHFFFAOYSA-N	No	-0.1	187.914	0
101672279	Anemarrhenasaponin I			C39H66O14	CC1C2C(C(C3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O	ZNTKLBZCLHHWHW-WPUQNTDPSA-N	No	2.6	758.445	0
12315525	Siaresinolic acid	C17067		C30H48O4	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1O)C)C(=O)O)C	KFALHTDSQSJCFC-LLICELPBSA-N	No	6.1	472.355	0
46830968	US8703771, 12			C31H33N7O	CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)C(CC3)N4CCN(CC4)C)NC5=NC=CC(=N5)C6=CN=CC=C6	YTHUQGIGAIZNIM-UHFFFAOYSA-N	No	3.9	519.275	0
5673	Ethyl eburnamenine-14-carboxylate			C22H26N2O2	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC	DDNCQMVWWZOMLN-UHFFFAOYSA-N	No	4.1	350.199	0
3084995	Isoschaftoside			C26H28O14	C1C(C(C(C(O1)C2=C(C3=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)OC(=CC3=O)C5=CC=C(C=C5)O)O)O)O)O	OVMFOVNOXASTPA-VYUBKLCTSA-N	No	-2.2	564.148	0
9831939	Xalacom			C39H64N4O8S	CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O.CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O	OKKZZTWDFXEJAH-LRWPTBCASA-N	Yes	NA	748.444	0
132941537	Naucleamide G			C20H22N2O3	C=CC1COC23CC1C(C(=O)N2CCC4=C3NC5=CC=CC=C45)CO	FVVMKABIFZVKMO-RBVOCEENSA-N	No	2.1	338.163	0
10345799	Strictosamide	C16724		C26H30N2O8	C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4	LBRPLJCNRZUXLS-IUNANRIWSA-N	No	0.4	498.2	0
12665116	SCHEMBL2824489			C10H9BClF4N	[B-](F)(F)(F)F.C[N+]1=C(C=CC2=CC=CC=C21)Cl	HVFAZRVGIRQNGG-UHFFFAOYSA-N	Yes	NA	265.045	0
191120	Erythrocentaurin			C10H8O3	C1COC(=O)C2=C1C(=CC=C2)C=O	TUADBWMDDLWUME-UHFFFAOYSA-N	No	1.3	176.047	0
15294	METHYL 4-FORMYLBENZOATE			C9H8O3	COC(=O)C1=CC=C(C=C1)C=O	FEIOASZZURHTHB-UHFFFAOYSA-N	No	1.7	164.047	0
4289537	4-formylbenzoate			C8H5O3-	C1=CC(=CC=C1C=O)C(=O)[O-]	GOUHYARYYWKXHS-UHFFFAOYSA-M	No	2.4	149.024	-1
11556558	3,29-Dibenzoyl Rarounitriol			C44H58O5	CC1(C(CCC2(C1CC(C3=C2CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)O)C)OC(=O)C7=CC=CC=C7)C	ZRKGVMOZKMBTHF-DUVCPVCPSA-N	No	10.4	666.428	0
13857722	Multiflorane			C30H50	CC1(CCC2(CCC3(C4=C(CCC3(C2C1)C)C5(CCCC(C5CC4)(C)C)C)C)C)C	ZJFCFQZUMBQPHL-WXJQEXDJSA-N	No	10.4	410.391	0
5311101	fluticasone	"C07815;D07981"		C22H27F3O4S	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)O)C)O)F)C)F	MGNNYOODZCAHBA-GQKYHHCASA-N	No	3.2	444.158	0
197835	HYDRASTINE			C21H21NO6	CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3	JZUTXVTYJDCMDU-MOPGFXCFSA-N	No	2.7	383.137	0
132517365	Ceramide phosphoethanolamine			C32H65N2O5P	CCCCCCCCCCCCCCCC(=O)NC(CP(=O)(O)OCCN)C(C=CCCCCCCCCC)O	CDEZMCHQAKCVGE-NZXVLPJUSA-N	No	6.9	588.463	0
735829	1851-09-8			C8H6ClNO2S	C1=CC(=CC=C1S(=O)(=O)CC#N)Cl	HAQGVGPNKGGSMK-UHFFFAOYSA-N	No	1.6	214.981	0
3661570	MRS 1523			C23H29NO3S	CCCC1=C(C(=NC(=C1C(=O)SCC)CC)C2=CC=CC=C2)C(=O)OCCC	UUSHFEVEROROSP-UHFFFAOYSA-N	No	6.2	399.187	0
88444985	oxalic acid ethanol			C4H8O5	CCO.C(=O)(C(=O)O)O	ANBZWDBEKOZNHY-UHFFFAOYSA-N	Yes	NA	136.037	0
61477	FERRIC ARSENATE			AsFeO4	[O-][As](=O)([O-])[O-].[Fe+3]	BMWMWYBEJWFCJI-UHFFFAOYSA-K	Yes	NA	194.836	0
71752323	UNII-40KZS36JSZ			C20H31NO7	CCC(C1=CC(=CC=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(C)CN(C)C	CTYJDHSTNLOUMT-PJOQTPGLSA-N	No	-0.3	397.21	0
11749858	PCI-24781	D10060		C21H23N3O5	CN(C)CC1=C(OC2=CC=CC=C21)C(=O)NCCOC3=CC=C(C=C3)C(=O)NO	MAUCONCHVWBMHK-UHFFFAOYSA-N	No	2.2	397.164	0
10366136	Crenolanib	D10102		C26H29N5O2	CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6)N)C=C4	DYNHJHQFHQTFTP-UHFFFAOYSA-N	No	3.7	443.232	0
176489	Inuviscolide			C15H20O3	CC1(CCC2C1CC3C(CC2=C)OC(=O)C3=C)O	GTYUWNQOOLJZBM-XLFUENPSSA-N	No	1.8	248.141	0
259632	ONONETIN			C15H14O4	COC1=CC=C(C=C1)CC(=O)C2=C(C=C(C=C2)O)O	XHBZOAYMBBUURD-UHFFFAOYSA-N	No	3.2	258.089	0
129699967	allopregnanolone sulfate			C21H32O6S	CC(=O)C1CCC2C1(CCC3C2CCC4C3(C5(CC(C4)O)OS(=O)(=O)O5)C)C	BGSSAPRELLSGAQ-PUMREPPUSA-N	No	3.7	412.192	0
71750333	4-Methyl Erlotinib Hydrochloride			C23H25N3O4	CC1=C(C=C(C=C1)NC2=NC=NC3=CC(=C(C=C32)OCCOC)OCCOC)C#C	PENVNSXCNXIPIF-UHFFFAOYSA-N	No	3.7	407.185	0
18925039	Didesmethyl Erlotinib Hydrochloride Salt			C20H20ClN3O4	C#CC1=CC(=CC=C1)NC2=NC=NC3=CC(=C(C=C32)OCCO)OCCO.Cl	CUXTVYBENQCZOP-UHFFFAOYSA-N	Yes	NA	401.114	0
836509	N-(2,3-dichlorophenyl)cyclohexanecarboxamide			C13H15Cl2NO	C1CCC(CC1)C(=O)NC2=C(C(=CC=C2)Cl)Cl	ZYPWKRVXNGLEMU-UHFFFAOYSA-N	No	4.2	271.053	0
11620908	TAK-285			C26H25ClF3N5O3	CC(C)(CC(=O)NCCN1C=CC2=C1C(=NC=N2)NC3=CC(=C(C=C3)OC4=CC=CC(=C4)C(F)(F)F)Cl)O	ZYQXEVJIFYIBHZ-UHFFFAOYSA-N	No	4.4	547.16	0
89148469	CLD-1			C45H64N4O3Si2	CC1(CC(=CC(=CC=CC2=C(C(=C(C#N)C#N)OC2(C)C)C#N)C1)C=CC3=CC=C(C=C3)N(CCO[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C)C	PYNHPJZBYGNOPU-ONTZPWRJSA-N	No	NA	764.452	0
5280592	presqualene diphosphate		HMDB0001278	C30H52O7P2	CC(=CCCC(=CCCC(=CC1C(C1(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)C)C)C	ATZKAUGGNMSCCY-VYCBRMPGSA-N	No	7.9	586.319	0
25167947	Vedroprevir	D10408		C45H60ClN7O9S	CCC1CC1(C(=O)O)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3)OC5=CC(=NC6=C5C=CC(=C6Cl)OCCN7CCOCC7)C8=CSC(=N8)NC(C)C	OTXAMWFYPMNDME-OPUYQWCOSA-N	No	4.7	909.386	0
53259022	Radalbuvir			C30H41NO6S	CC1=CCC(CC1)C(=O)N(C2CCC(CC2)(COC3CCOC3)O)C4=C(SC(=C4)C#CC(C)(C)C)C(=O)O	MUICUPWICXUNRS-UVXQUXCMSA-N	No	4.7	543.265	0
25231507	Creatine Nitrate			C4H10N4O5	CN(CC(=O)O)C(=N)N.[N+](=O)(O)[O-]	MBSCHHMCRIMBDZ-UHFFFAOYSA-N	Yes	NA	194.065	0
198511	AA 57			C15H17ClO5	CC1C2C=C(C3C2(C=C1C)C(C(=O)OC3)(CCl)O)C(=O)O	JIBVJJZCSYJNBC-MERSJFMSSA-N	No	0.9	312.076	0
23701535	sodium diethylcarbamate			C5H10NNaO2	CCN(CC)C(=O)[O-].[Na+]	AHZKCYLEXBHQRU-UHFFFAOYSA-M	Yes	NA	139.061	0
3757586	diethylcarbamate			C5H10NO2-	CCN(CC)C(=O)[O-]	APRJFNLVTJWEPP-UHFFFAOYSA-M	No	1.1	116.071	-1
11690019	Nelociguat			C19H17FN8O2	COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N	FTQHGWIXJSSWOY-UHFFFAOYSA-N	No	1.4	408.146	0
10252115	Dibudipine			C23H30N2O6	CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)(C)C	WLWXEUYUQXEKTI-UHFFFAOYSA-N	No	4.5	430.21	0
443589	Yersiniabactin	C12038		C21H27N3O4S3	CC1(CSC(=N1)C(C)(C)C(C2CSC(N2)C3CSC(=N3)C4=CC=CC=C4O)O)C(=O)O	JHYVWAMMAMCUIR-VQNLDRKJSA-N	No	0	481.116	0
82320	10045-45-1	C13840		C9H10N2O	CCN1C2=CC=CC=C2NC1=O	CXUCKELNYMZTRT-UHFFFAOYSA-N	No	1.1	162.079	0
123413	2-Ethyl-3-methylbutanal			C7H14O	CCC(C=O)C(C)C	SHGPBDQRELYPLO-UHFFFAOYSA-N	No	1.9	114.104	0
3364534	AC1MO75V		HMDB0061015	C33H35FN2O6	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4O	CZBPKFICAYVHHM-UHFFFAOYSA-N	No	4.6	574.248	0
3364535	para-hydroxyatorvastatin		HMDB0061014	C33H35FN2O6	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)O	SOZOATLLFFVAPM-UHFFFAOYSA-N	No	4.6	574.248	0
10950142	Namitecan			C23H22N4O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)C=NOCCN)O	IBTISPLPBBHVSU-UVOOVGFISA-N	No	0.1	434.159	0
11954389	st1968			C23H23ClN4O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)C=NOCCN)O.Cl	RZUCCBGYLUYHGN-YCIVYUMKSA-N	Yes	NA	470.136	0
24560	URANIUM HEXAFLUORIDE			F6U	F[U](F)(F)(F)(F)F	SANRKQGLYCLAFE-UHFFFAOYSA-H	No	NA	352.041	0
6505	ACETYL TRIBUTYL CITRATE		HMDB0034159	C20H34O8	CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C	QZCLKYGREBVARF-UHFFFAOYSA-N	No	3.3	402.225	0
6445533	Dacinostat			C22H25N3O3	C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)C=CC(=O)NO	BWDQBBCUWLSASG-MDZDMXLPSA-N	No	2.6	379.19	0
57470295	Sulfuric acid, dihydrate			H6O6S	O.O.OS(=O)(=O)O	VCSZKSHWUBFOOE-UHFFFAOYSA-N	Yes	NA	133.989	0
291529	2-phenyl-4H-pyrido[1,2-a]pyrimidin-4-one			C14H10N2O	C1=CC=C(C=C1)C2=CC(=O)N3C=CC=CC3=N2	VAKQBHALQXEEAG-UHFFFAOYSA-N	No	1.8	222.079	0
135483971	Galloflavin			C12H6O8	C1=C2C(=C3C(=CC(=C(O3)O)O)OC2=O)C(=C(C1=O)O)O	UXHISTVMLJLECY-UHFFFAOYSA-N	No	-0.9	278.006	0
70662473	CHF-6001			C30H30Cl2F2N2O8S	CS(=O)(=O)NC1=C(C=C(C=C1)C(=O)OC(CC2=C(C=[N+](C=C2Cl)[O-])Cl)C3=CC(=C(C=C3)OC(F)F)OCC4CC4)OCC5CC5	VCFBPAOSTLMYIV-SANMLTNESA-N	No	5.8	686.107	0
66317	Praseodymium trichloride			Cl3Pr	Cl[Pr](Cl)Cl	LHBNLZDGIPPZLL-UHFFFAOYSA-K	No	NA	245.814	0
21594228	Phytolaccagenin			C31H48O7	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC	CYJWWQALTIKOAG-FLORRLIPSA-N	No	4.5	532.34	0
160674	Benzoic acid,2-[(2-hydroxyphenyl)methylene]hydrazide			C14H12N2O2	C1=CC=C(C=C1)C(=O)NN=CC2=CC=CC=C2O	WKIWEDKDZPIULI-UHFFFAOYSA-N	No	2.2	240.09	0
1008832	AC1LJYNS			C18H12BrNO2S	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2NC(=O)C3=CC=C(S3)Br	FCSCANHTNNHZOH-UHFFFAOYSA-N	No	5.7	384.977	0
46851313	ABT-639			C20H20ClF2N3O3S	C1CC2CN(CCN2C1)C(=O)C3=CC(=C(C=C3Cl)F)S(=O)(=O)NC4=CC=CC=C4F	AGPIHNZOZNKRGT-CYBMUJFWSA-N	No	3.1	455.088	0
97332	Quercetin pentamethyl ether			C20H20O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)OC)OC)OC	ALGDHWVALRSLBT-UHFFFAOYSA-N	No	3.2	372.121	0
46245047	SRT3025			C31H31N5O2S2	COCCCC1=C(N=C(S1)C2=CC=CC=C2)C(=O)NC3=CC=CC=C3C4=NC5=C(S4)N=CC(=C5)CN6CCCC6	MRRXPMZNBRXCPZ-UHFFFAOYSA-N	No	6	569.192	0
126565	Lestaurtinib	D04696		C26H21N3O4	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O	UIARLYUEJFELEN-LROUJFHJSA-N	No	2.2	439.153	0
24598	Chromic nitrate			CrN3O9	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Cr+3]	PHFQLYPOURZARY-UHFFFAOYSA-N	Yes	NA	237.904	0
443586	(S)-3,5-Dihydroxyphenylglycine	C12026		C8H9NO4	C1=C(C=C(C=C1O)O)C(C(=O)O)N	HOOWCUZPEFNHDT-ZETCQYMHSA-N	No	-2.4	183.053	0
100083	Gly-tyr-gly			C13H17N3O5	C1=CC(=CC=C1CC(C(=O)NCC(=O)O)NC(=O)CN)O	HQSKKSLNLSTONK-UHFFFAOYSA-N	No	-3.4	295.117	0
235719	2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid			C9H10N2O5	C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O	FBTSQILOGYXGMD-UHFFFAOYSA-N	No	-2	226.059	0
159036	Gentiopicral			C10H10O4	CC1C(=C2CCOC(=O)C2=CO1)C=O	CYXPOLJZVSSCOT-UHFFFAOYSA-N	No	-0.1	194.058	0
20992	1,6-Bismaleimidohexane			C14H16N2O4	C1=CC(=O)N(C1=O)CCCCCCN2C(=O)C=CC2=O	PYVHLZLQVWXBDZ-UHFFFAOYSA-N	No	0.2	276.111	0
442508	Aucuparin	C09918		C14H14O3	COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2	KCKBEANTNJGRCV-UHFFFAOYSA-N	No	3.1	230.094	0
102317909	Garcinielliptone			C27H44O2	CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5(C4C(=O)CC5)C)C)C)C	LSUIHIUUMWDFSZ-SNSDIZMKSA-N	No	7.1	400.334	0
24850574	garcinielliptone FC			C38H50O6	CC(=CCC1=C(C2(CC(C(C(C1=O)(C2=O)C(=O)C3=CC(=C(C=C3)O)O)(C)C)CC(CCC(=C)C)C(=C)C)CC=C(C)C)O)C	BZLTYFKCXDZVOR-KGASDRPUSA-N	No	9.9	602.361	0
10965476	(S)-Phenyl-D-Cys			C9H11NO2S	C1=CC=C(C=C1)SCC(C(=O)O)N	XYUBQWNJDIAEES-MRVPVSSYSA-N	No	-1.2	197.051	0
440566	S-(3-Methylbutanoyl)-dihydrolipoamide	C05119	HMDB0006867	C13H25NO2S2	CC(C)CC(=O)SCCC(CCCCC(=O)N)S	KMUSXGCRMMQDBP-UHFFFAOYSA-N	No	2.6	291.133	0
10176752	N-Nonanoylglycine		HMDB0013279	C11H21NO3	CCCCCCCCC(=O)NCC(=O)O	JXDFEUKNHBHUCP-UHFFFAOYSA-N	No	2.7	215.152	0
18652078	dimethyllysine			C8H18N2O2	CN(C)C(CCCCN)C(=O)O	RYFOQDQDVYIEHN-ZETCQYMHSA-N	No	-2.3	174.137	0
54698642	MK-2048			C21H21ClFN5O4	CCN1CC(N2C3=C(C(=C2C1=O)O)C(=O)N(N=C3C(=O)NC)CC4=CC(=C(C=C4)F)Cl)C	JSRREMIKIHJGAA-JTQLQIEISA-N	No	2.3	461.127	0
147525	Tazarotenic acid	C21518	HMDB0060619	C19H17NO2S	CC1(CCSC2=C1C=C(C=C2)C#CC3=NC=C(C=C3)C(=O)O)C	IQIBKLWBVJPOQO-UHFFFAOYSA-N	No	4.2	323.098	0
639674	secosterol			C28H48O4	CC(C)C(C)CCC(C)C1CCC(C1(C)CCO)C2CC3C4(O3)CC(CCC4(C2=O)C)O	DIFSFFZHWQSHBX-CLECVEASSA-N	No	6	448.355	0
18442052	ATN-224			C10H30MoN2O2S4	C[N+](C)(C)CCO.C[N+](C)(C)CCO.[SH-].[SH-].S=[Mo]=S	FSWNJZRQQVVVJT-UHFFFAOYSA-L	Yes	NA	436.024	0
123809	Modopar			C19H26N4O9	C1=CC(=C(C=C1CC(C(=O)O)N)O)O.C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O	QFLMOYQNYBDXMT-ZCMDIHMWSA-N	Yes	NA	454.17	0
11193251	flubendiamide			C23H22F7IN2O4S	CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)I)C(=O)NC(C)(C)CS(=O)(=O)C	ZGNITFSDLCMLGI-UHFFFAOYSA-N	No	5.3	682.023	0
14655552	36948-76-2			C22H20O11	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	QXIPXNZUEQYPLZ-QSUZLTIMSA-N	No	1.4	460.101	0
129887462	N,N-di-n-hexadecyl-N,N-dihydroxyethylammonium chloride			C34H72ClNO2	CCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCC)C(C)(O)O.[Cl-]	IATVDRMDVJQMPB-UHFFFAOYSA-N	Yes	NA	561.525	0
11066	Berlambine			C20H17NO5	COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC	ZHYQCBCBTQWPLC-UHFFFAOYSA-N	No	2.9	351.111	0
31018	3-(Aminomethyl)pyridine			C6H8N2	C1=CC(=CN=C1)CN	HDOUGSFASVGDCS-UHFFFAOYSA-N	No	-0.3	108.069	0
101622440	Compound Y			C20H32O4	CC(C)C(=O)C=CC(C)(CCC=C(C)CCC=C(C)CC(=O)O)O	HHAZEYQYXPTXMT-KNZQZCIKSA-N	No	4.1	336.23	0
3083007	Allatostatin 1			C61H94N18O16	CC(C)CC(C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)CNC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(C)N	SDAFHXYVWUEZIJ-LRHNFOCQSA-N	No	-3.3	1334.71	0
16132196	Orcokinin			C67H92N18O23	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)N	WJRVDOCLWHOQOK-PMVLMXRWSA-N	No	-7.9	1516.658	0
12348626	N-Phenyl-2-aminothiazole			C9H8N2S	C1=CC=C(C=C1)NC2=NC=CS2	OGVGQYZRJXSMGC-UHFFFAOYSA-N	No	2.8	176.041	0
12898	TOLYLFLUANID	C18899		C10H13Cl2FN2O2S2	CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C	HYVWIQDYBVKITD-UHFFFAOYSA-N	No	3.9	345.978	0
9605288	V-Pyrro/NO			C6H11N3O2	C=CON=[N+](N1CCCC1)[O-]	RJWXCQACZTVGIN-CLFYSBASSA-N	No	1.8	157.085	0
101896409	Humulin B			C29H36O10	CC(=O)OC1C(C(C2(C3CCC4(C(C35C(C1(C2=O)O)O5)CC(=O)OC4C6=COC=C6)C)C)CC(=O)OC)(C)C	NMEMUNAMFPMDHM-QRKWSTFYSA-N	No	1.8	544.231	0
10461386	Humilinolide C			C34H42O10	CC=C(C)C(=O)OC1C(C(C2(C3CCC4(C(C3=CC1(C2=O)OC(=O)C)CC(=O)OC4C5=COC=C5)C)C)CC(=O)OC)(C)C	UMAZUSDJQFBJAR-MEFXMGPBSA-N	No	4.1	610.278	0
9811664	Timcodar			C43H45ClN4O6	CN(C(CC1=CC=C(C=C1)Cl)C(=O)N(CC2=CC=CC=C2)C(CCC3=CC=NC=C3)CCC4=CC=NC=C4)C(=O)C(=O)C5=CC(=C(C(=C5)OC)OC)OC	MQSMWZHHUGSULF-QNGWXLTQSA-N	No	7.4	748.303	0
42638236	LFF-571			C60H63N13O13S6	CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)N(CCCCC(=O)O)C(=O)OC8CCC(CC8)C(=O)O)C9=NC(=CS9)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C	GNLYKLDXQZHYTR-QWSGWXDSSA-N	No	5.4	1365.299	0
71522989	vmy-2-95			C17H16N2O	C1CNC1COC2=CN=CC(=C2)C#CC3=CC=CC=C3	WPVQUWLESAWSRM-INIZCTEOSA-N	No	2.6	264.126	0
10889901	Desmethyl Lacosamide		HMDB0060855	C12H16N2O3	CC(=O)NC(CO)C(=O)NCC1=CC=CC=C1	XRKSCJLQKGLSKU-LLVKDONJSA-N	No	-0.3	236.116	0
67467060	CHEMBL3394391			C17H25N3O	C1CCC(CC1)NC(=O)C2=NC(=CC=C2)N3CCCCC3	YYSSPXKTALOLNJ-UHFFFAOYSA-N	No	3.6	287.2	0
10323	salicylaldehyde isonicotinoyl hydrazone			C13H11N3O2	C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)O	VBIZUNYMJSPHBH-UHFFFAOYSA-N	No	1.4	241.085	0
145744	Ethylglyoxal			C4H6O2	CCC(=O)C=O	RWHQMRRVZJSKGX-UHFFFAOYSA-N	No	0.1	86.037	0
160920	Linatine	C05939		C10H17N3O5	C1CC(N(C1)NC(=O)CCC(C(=O)O)N)C(=O)O	KWWHDNLMGLRNRN-NKWVEPMBSA-N	No	-5.1	259.117	0
100221	Isopentenyl-AMP	C04713		C15H22N5O7P	CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O)C	DUISZFLWBAPRBR-SDBHATRESA-N	No	-1.4	415.126	0
102574581	OPPTS			C26H28Na3O9PS3	CCCCCCCCC1=C(C=C(C=C1)P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]	CBMZSGIEEPWECG-UHFFFAOYSA-K	Yes	NA	680.033	0
71511033	fusicoccin J			C32H52O9	CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)O)O)C(C)C)O)C)COC	FEQSXXYJWMCXJX-FMYGVZKHSA-N	No	1.1	580.361	0
46189893	UNII-19997EZ42I			C18H18F3NO	C1CNCCC1C2=CC=CC=C2COC3=C(C=C(C=C3F)F)F	TZIALEBTHQWNAO-UHFFFAOYSA-N	No	3.8	321.134	0
51351807	Pam2Cys			C38H73NO6S	CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC	UPAQRWMRKQCLSD-HTIIIDOHSA-N	No	11.8	671.516	0
136828175	Phen Green			C33H18K2N4O5S	C1=CC2=CC(=C3C=CC=NC3=C2N=C1)NC(=NC4=CC(=C(C=C4)C5=C6C=CC(=O)C=C6OC7=C5C=CC(=C7)[O-])C(=O)[O-])S.[K+].[K+]	PSLWVSGLUPSYKK-UHFFFAOYSA-L	Yes	NA	660.027	0
7196	PIPERONYLIC ACID		HMDB0032613	C8H6O4	C1OC2=C(O1)C=C(C=C2)C(=O)O	VDVJGIYXDVPQLP-UHFFFAOYSA-N	No	0.4	166.027	0
101526	Moxifloxacin hydrochloride	D00874		C21H25ClFN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.Cl	IDIIJJHBXUESQI-DFIJPDEKSA-N	Yes	NA	437.152	0
12978215	5-Hydroxyflunixin			C14H11F3N2O3	CC1=C(C=CC=C1NC2=NC=C(C=C2C(=O)O)O)C(F)(F)F	JSXNJGKWSWRIGA-UHFFFAOYSA-N	No	3.7	312.072	0
4858	PJ34			C17H17N3O2	CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32	UYJZZVDLGDDTCL-UHFFFAOYSA-N	No	1.7	295.132	0
20136917	dansyl azide			C12H12N4O2S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N=[N+]=[N-]	IGEDANAOOMVMLA-UHFFFAOYSA-N	No	3.9	276.068	0
9926429	1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-			C12H24O5S	CCCCCCCCCC(=O)CC(O)S(=O)(=O)O	OTIFKYZNUYSJOU-UHFFFAOYSA-N	No	2.3	280.134	0
122640	Decanoyl acetaldehyde	C16947		C12H22O2	CCCCCCCCCC(=O)CC=O	QBDCOUHKEVYWLO-UHFFFAOYSA-N	No	3.7	198.162	0
135565672	DEFERITAZOLE	D10388		C18H25NO7S	CC1(CSC(=N1)C2=C(C(=CC=C2)OCCOCCOCCOC)O)C(=O)O	AWHIMFSHNAAMBM-GOSISDBHSA-N	No	1.2	399.135	0
6603806	D-EFLORNITHINE			C6H12F2N2O2	C(CC(C(F)F)(C(=O)O)N)CN	VLCYCQAOQCDTCN-LURJTMIESA-N	No	-2.9	182.087	0
6992039	L-EFLORNITHINE			C6H12F2N2O2	C(CC(C(F)F)(C(=O)O)N)CN	VLCYCQAOQCDTCN-ZCFIWIBFSA-N	No	-2.9	182.087	0
443041	Thiadiazolidinone	C10973		C12H12BrN3OS	C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1	UXHCYSLUHBOEGI-UHFFFAOYSA-N	No	3.4	324.988	0
16210728	PBS57			C50H96N2O9	CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CNC(=O)C)O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O)O	LIXVHWQNKBIZBR-ICAJWQFTSA-N	No	14	868.712	0
18666969	Morphine 3-Sulfate			C17H19NO6S	CN1CCC23C4C1CC5=C2C(=C(C=C5)OS(=O)(=O)O)OC3C(C=C4)O	UEMQCYWLMNLODZ-KOFBORESSA-N	No	-2.1	365.093	0
5484063	Morphine 6-sulfate			C17H19NO6S	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)OS(=O)(=O)O	FSUXDJDFTDDUJZ-KBQPJGBKSA-N	No	-1.9	365.093	0
3001380	Nitric oxide anion			NO-	[N-]=O	FZRKAZHKEDOPNN-UHFFFAOYSA-N	No	0.2	29.998	-1
40846588	(11Z,14Z)-icosa-11,14-dienoate			C20H35O2-	CCCCCC=CCC=CCCCCCCCCCC(=O)[O-]	XSXIVVZCUAHUJO-HZJYTTRNSA-M	No	8.3	307.264	-1
129615	3'-Hydroxy-4'-methoxydiclofenac			C15H13Cl2NO4	COC1=CC(=C(C(=C1O)Cl)NC2=CC=CC=C2CC(=O)O)Cl	YALZBLAHGKGDMB-UHFFFAOYSA-N	No	4.1	341.022	0
112230	3'-Hydroxydiclofenac		HMDB0013976	C14H11Cl2NO3	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(=C2Cl)O)Cl	HYPJZSYXUWYJDG-UHFFFAOYSA-N	No	4	311.012	0
44187367	TAK-441			C28H31F3N4O6	CCC1=CC2=C(C(=C(N2C)C(=O)NC3CCN(CC3)C(=O)CO)OCC(F)(F)F)C(=O)N1CC(=O)C4=CC=CC=C4	ZADWXQMNNVICKB-UHFFFAOYSA-N	No	2.6	576.22	0
44591829	NYMPHAYOL			C25H42O	CCCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	YDLVZJHEMPUSFL-NMQWMWRVSA-N	No	7.9	358.324	0
10867706	(2-Bromo-5-methoxyphenyl)methanol			C8H9BrO2	COC1=CC(=C(C=C1)Br)CO	NRDAKNCVXNJCGB-UHFFFAOYSA-N	No	1.5	215.979	0
4937	propazine	C14312		C9H16ClN5	CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C	WJNRPILHGGKWCK-UHFFFAOYSA-N	No	2.9	229.109	0
68727	Ropinirole hydrochloride	D00784		C16H25ClN2O	CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1.Cl	XDXHAEQXIBQUEZ-UHFFFAOYSA-N	Yes	NA	296.166	0
221227	3946-91-6			C20H16N2O2	C1=CC=C(C(=C1)C=NC2=CC=CC=C2N=CC3=CC=CC=C3O)O	HXFYGSOGECBSOY-UHFFFAOYSA-N	No	4	316.121	0
135413534	Valganciclovir hydrochloride	D03256		C14H23ClN6O5	CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N.Cl	ZORWARFPXPVJLW-MTFPJWTKSA-N	Yes	NA	390.142	0
6711158	J-100117			C20H10F2O5	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F)C(=O)O	VGIRNWJSIRVFRT-UHFFFAOYSA-N	No	2.9	368.05	0
11967214	117964-21-3			C12H2Br8O	C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br)Br	AAFUUKPTSPVXJH-UHFFFAOYSA-N	No	9	801.349	0
4209769	6-bromo-2-ethyl-1H-benzo[de]isoquinoline-1,3(2H)-dione			C14H10BrNO2	CCN1C(=O)C2=C3C(=C(C=C2)Br)C=CC=C3C1=O	WNFHOJUNEAHMPD-UHFFFAOYSA-N	No	3.2	302.989	0
136260823	Thiaplakortone A			C14H12F3N3O6S	C1=CS(=O)(=O)C2=C(C3=C(C=NC3=C(C2=N1)O)CCN)O.C(=O)(C(F)(F)F)O	FPMXMCVLIUTKFK-UHFFFAOYSA-N	Yes	NA	407.04	0
6445219	TC 17			C44H32N12Na4O14S4	C1=CC=C(C(=C1)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)[O-])NC7=CC=CC=C7O)S(=O)(=O)[O-])S(=O)(=O)[O-])NC8=CC(=CC=C8)S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]	OJXIOYPCZVTQGH-JEEAYVPESA-J	Yes	NA	1172.063	0
11442891	Danusertib			C26H30N6O3	CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3CN(C4)C(=O)C(C5=CC=CC=C5)OC	XKFTZKGMDDZMJI-HSZRJFAPSA-N	No	1.8	474.238	0
45263445	danusertib hydrochloride			C26H31ClN6O3	CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3CN(C4)C(=O)C(C5=CC=CC=C5)OC.Cl	CFPJFUWDJOGWFR-GNAFDRTKSA-N	Yes	NA	510.215	0
11988811	887406-49-7			C12H11NO2	C1=CC=C(C=C1)N2C=C(C=CC2=O)CO	YLTGBKWRQSGNOI-UHFFFAOYSA-N	No	0.6	201.079	0
11988812	77837-08-2			C12H9NO3	C1=CC=C(C=C1)N2C=C(C=CC2=O)C(=O)O	PETUTZMMIOWORO-UHFFFAOYSA-N	No	1.2	215.058	0
9867812	Remimazolam			C21H19BrN4O2	CC1=CN=C2N1C3=C(C=C(C=C3)Br)C(=NC2CCC(=O)OC)C4=CC=CC=N4	CYHWMBVXXDIZNZ-KRWDZBQOSA-N	No	3.4	438.069	0
206044	Muraglitazar	D05091		C29H28N2O7	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CN(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC	IRLWJILLXJGJTD-UHFFFAOYSA-N	No	5.2	516.19	0
16891	Diethylene glycol dimethacrylate			C12H18O5	CC(=C)C(=O)OCCOCCOC(=O)C(=C)C	XFCMNSHQOZQILR-UHFFFAOYSA-N	No	1.8	242.115	0
12584	AMMELIDE	C08734		C3H4N4O2	C1(=NC(=O)NC(=O)N1)N	YSKUZVBSHIWEFK-UHFFFAOYSA-N	No	-1.5	128.033	0
2044	ag1024			C14H13BrN2O	CC(C)(C)C1=C(C(=CC(=C1)C=C(C#N)C#N)Br)O	ABBADGFSRBWENF-UHFFFAOYSA-N	No	4	304.021	0
23702150	Sodium taurodeoxycholate hydrate			C26H46NNaO7S	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.O.[Na+]	OLPIZAYYAVQETM-GGPRKOIFSA-M	Yes	NA	539.289	0
72378	lycorine	C08532		C16H17NO4	C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4	XGVJWXAYKUHDOO-DANNLKNASA-N	No	0	287.116	0
53355503	unc569			C22H29FN6	CCCCNC1=NC=C2C(=NN(C2=N1)CC3CCC(CC3)N)C4=CC=C(C=C4)F	OGEBRHQLRGFBNV-UHFFFAOYSA-N	No	4	396.244	0
18799209	tryptophyllysine		HMDB0029088	C17H24N4O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCCN)C(=O)O)N	DZHDVYLBNKMLMB-UHFFFAOYSA-N	No	-2.3	332.185	0
14409732	tryptophylproline		HMDB0029091	C16H19N3O3	C1CC(N(C1)C(=O)C(CC2=CNC3=CC=CC=C32)N)C(=O)O	DXYQIGZZWYBXSD-UHFFFAOYSA-N	No	-1	301.143	0
21689254	tryptophylarginine		HMDB0029077	C17H24N6O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N	LCPVBXOHXMBLFW-UHFFFAOYSA-N	No	-3.2	360.191	0
5388063	22255-22-7			C17H18O3	COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC	GDHNBPHYVRHYCC-SNAWJCMRSA-N	No	4.1	270.126	0
71301231	Artesunate mixture with mefloquine			C36H44F6N2O9	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C.C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	LHRJCEIKDHGLPS-JKGRWLOQSA-N	Yes	NA	762.295	0
11500131	8-Hydroxy Mirtazapine		HMDB0060957	C17H19N3O	CN1CCN2C(C1)C3=CC=CC=C3CC4=CC(=CN=C42)O	DAWYIZBOUQIVNX-UHFFFAOYSA-N	No	2.9	281.153	0
22236607	pyranoindole			C11H7NO	C1=COC2=CC=C3C=CN=C3C2=C1	ABPJREHLAYHTHW-UHFFFAOYSA-N	No	2	169.053	0
214356	Fosfluconazole	D01429		C13H13F2N6O4P	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O	GHJWNRRCRIGGIO-UHFFFAOYSA-N	No	-0.6	386.07	0
11508879	Psoralenoside			C17H18O9	C1=COC2=CC(=C(C=C21)C=CC(=O)O)OC3C(C(C(C(O3)CO)O)O)O	XRLPSAYLYDMYGX-UETKAVOHSA-N	No	0.1	366.095	0
122857	Germanicol	C19833		C30H50O	CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)C	QMUXVPRGNJLGRT-PNTWTTAKSA-N	No	9.4	426.386	0
345509	NSC403165			C32H52O2	CC(=O)OC1CCC2(C3CCC4C5=CC(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)(C)C)C	FKMDSFSBFAGDCK-UHFFFAOYSA-N	No	10	468.397	0
129849098	4-hydroxyatorvastatin			C33H35FN2O6	CC(C)C1=C(C(=C(N1CCC(C(C(CC(=O)O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	QZQDBPLGJYIMHY-YNYZQZDBSA-N	No	4	574.248	0
129850496	3-carboxymethyl-4-hydroxy amphetamine			C11H15NO3	CC(CC1=CC(=C(C=C1)O)CC(=O)O)N	RCPWAOFMTJCOCK-UHFFFAOYSA-N	No	-1.5	209.105	0
6451142	Prothioconazole	C18888		C14H15Cl2N3OS	C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl	MNHVNIJQQRJYDH-UHFFFAOYSA-N	No	2.7	343.031	0
68947304	AMG319			C21H16FN7	CC(C1=C(N=C2C=C(C=CC2=C1)F)C3=CC=CC=N3)NC4=NC=NC5=C4NC=N5	KWRYMZHCQIOOEB-LBPRGKRZSA-N	No	3.3	385.145	0
44603531	Grazoprevir			C38H50N6O9S	CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1	OBMNJSNZOWALQB-NCQNOWPTSA-N	No	4.7	766.336	0
9883933	Gabapentin enacarbil	D09539		C16H27NO6	CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O	TZDUHAJSIBHXDL-UHFFFAOYSA-N	No	3.1	329.184	0
6918289	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-FUXHJELOSA-N	No	5.6	1029.602	0
19859	4-BROMO-2-CHLOROPHENOL			C6H4BrClO	C1=CC(=C(C=C1Br)Cl)O	VIBJPUXLAKVICD-UHFFFAOYSA-N	No	3.1	205.913	0
51136360	Naringenin 7-O-glucuronide		HMDB0041761	C21H20O11	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O	BDCRTIDKZGEVEN-DNPGXZAYSA-N	No	0.8	448.101	0
76405	N-Ethyl-N-(p-((p-nitrophenyl)azo)phenyl)benzylamine			C21H20N4O2	CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)[N+](=O)[O-]	UTUZCERLQWINGV-UHFFFAOYSA-N	No	5.5	360.159	0
441765	AC1L9BMG	C08718		C29H35O17+	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	CILLXFBAACIQNS-BTXJZROQSA-O	No	NA	655.187	1
6445226	Dabigatran etexilate		HMDB0015641	C34H41N7O5	CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N	KSGXQBZTULBEEQ-UHFFFAOYSA-N	No	5.7	627.317	0
11434065	Pradaxa			C35H45N7O8S	CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N.CS(=O)(=O)O	XETBXHPXHHOLOE-UHFFFAOYSA-N	Yes	NA	723.305	0
10290289	Desethyl Pradaxa			C32H37N7O5	CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)O)C4=CC=CC=N4)N	UGEWTLXHMYKLCO-UHFFFAOYSA-N	No	5	599.286	0
45139106	Apatinib			C25H27N5O4S	CS(=O)(=O)O.C1CCC(C1)(C#N)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4	FYJROXRIVQPKRY-UHFFFAOYSA-N	Yes	NA	493.178	0
160142	Miltirone	C13715	HMDB0035080	C19H22O2	CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O	FEFAIBOZOKSLJR-UHFFFAOYSA-N	No	4.9	282.162	0
1808	5-bromonicotinamide			C6H5BrN2O	C1=C(C=NC=C1Br)C(=O)N	YOQRXZIMSKLRCY-UHFFFAOYSA-N	No	0.4	199.959	0
78782	4-Chlorosalicylic acid			C7H5ClO3	C1=CC(=C(C=C1Cl)O)C(=O)O	LWXFCZXRFBUOOR-UHFFFAOYSA-N	No	3.1	171.993	0
18331372	thiazolone			C3H3NOS	C1=CS(=O)C=N1	IHDKBHLTKNUCCW-UHFFFAOYSA-N	No	-0.7	100.994	0
178096	2-(Aminomethyl)aniline			C7H10N2	C1=CC=C(C(=C1)CN)N	GVOYKJPMUUJXBS-UHFFFAOYSA-N	No	0.7	122.084	0
68255	2-Aminobenzaldehyde			C7H7NO	C1=CC=C(C(=C1)C=O)N	FXWFZIRWWNPPOV-UHFFFAOYSA-N	No	1.6	121.053	0
3160258	TrkA Inhibitor			C15H13N3O3S	C1=CC=C2C(=C1)C(=C(N2)O)C=NC3=CC=C(C=C3)S(=O)(=O)N	NCJKZPXFXOMPSP-UHFFFAOYSA-N	No	1.9	315.068	0
128418	4-Fluorodeprenyl			C13H16FN	CC(CC1=CC=C(C=C1)F)N(C)CC#C	MUDUXRHPVDVWHU-UHFFFAOYSA-N	No	2.9	205.127	0
73389731	TH588			C13H12Cl2N4	C1CC1NC2=NC(=NC(=C2)C3=C(C(=CC=C3)Cl)Cl)N	PNMYJIOQIAEYQL-UHFFFAOYSA-N	No	3.6	294.044	0
73441664	TH287			C11H10Cl2N4	CNC1=NC(=NC(=C1)C2=C(C(=CC=C2)Cl)Cl)N	URWCXPXBBITYLR-UHFFFAOYSA-N	No	3.1	268.028	0
11105313	Trimethylsulfonium hydroxide			C3H10OS	C[S+](C)C.[OH-]	MDTPTXSNPBAUHX-UHFFFAOYSA-M	Yes	NA	94.045	0
6452650	Diazepam hydrochloride			C16H14Cl2N2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.Cl	BPYZIOINRAWEQL-UHFFFAOYSA-N	Yes	NA	320.048	0
16118392	Golvatinib	D10224		C33H37F2N7O4	CN1CCN(CC1)C2CCN(CC2)C(=O)NC3=NC=CC(=C3)OC4=CC(=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F	UQRCJCNVNUFYDX-UHFFFAOYSA-N	No	4.1	633.288	0
5489033	Chlorin p6			C33H34N4O6	CCC1=C2C=C3C(=C(C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=CC(=C1C)N2)N5)C=C)C)C)CCC(=O)O)C(=O)O)C(=O)O)C	URDZXTPAPNZDNO-JXFKEZNVSA-N	No	4.7	582.248	0
135565932	SETROBUVIR	D10165		C25H25FN4O6S2	CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4C5CCC(C5)C4N(C3=O)CC6=CC=C(C=C6)F)O	DEKOYVOWOVJMPM-RLHIPHHXSA-N	No	1.7	560.12	0
5320438	Pectolinarigenin	C17784	HMDB0128589	C17H14O6	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC)O	GPQLHGCIAUEJQK-UHFFFAOYSA-N	No	2	314.079	0
5479523	N,N'-Dihydroxypentamidine			C19H24N4O4	C1=CC(=CC=C1C(=NO)N)OCCCCCOC2=CC=C(C=C2)C(=NO)N	UVADNHMLTJNGDH-UHFFFAOYSA-N	No	2.9	372.18	0
5460029	D-Rhamnose			C6H12O5	CC(C(C(C(C=O)O)O)O)O	PNNNRSAQSRJVSB-KVTDHHQDSA-N	No	-2.4	164.068	0
39425	DIFENZOQUAT	C18717		C17H17N2+	CN1C(=CC(=[N+]1C)C2=CC=CC=C2)C3=CC=CC=C3	LBGPXIPGGRQBJW-UHFFFAOYSA-N	No	4.3	249.139	1
44301524	7-Hydroxymitragynine			C23H30N2O5	CCC1CN2CCC3(C(=NC4=C3C(=CC=C4)OC)C2CC1C(=COC)C(=O)OC)O	RYENLSMHLCNXJT-CYXFISRXSA-N	No	2.3	414.215	0
9804991	732302-99-7			C24H30ClN3O5	CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO.O.Cl	FKGKZBBDJSKCIS-UHFFFAOYSA-N	Yes	NA	475.187	0
9804992	Givinostat			C24H27N3O4	CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO	YALNUENQHAQXEA-UHFFFAOYSA-N	No	3.6	421.2	0
3081333	(2R)-2-[[(2R)-2-amino-3-(1-methoxycarbonylindol-3-yl)propanoyl]-[(2S)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]hexanoic acid			C34H51N5O7	CCCCC(C(=O)O)N(C(=O)C(CC1=CN(C2=CC=CC=C21)C(=O)OC)N)C(=O)C(CC(C)(C)C)NC(=O)N3C(CCCC3C)C	LNGMSNLRAISCCZ-IITZRFRKSA-N	No	3.3	641.379	0
11581936	PF-2545920	D11171		C25H20N4O	CN1C=C(C(=N1)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)C5=CC=NC=C5	AZEXWHKOMMASPA-UHFFFAOYSA-N	No	4.2	392.164	0
10220503	Tasimelteon	D09388		C15H19NO2	CCC(=O)NCC1CC1C2=C3CCOC3=CC=C2	PTOIAAWZLUQTIO-GXFFZTMASA-N	No	2.2	245.142	0
3239	EPIBRASSINOLIDE		HMDB0041130	C28H48O6	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O	IXVMHGVQKLDRKH-UHFFFAOYSA-N	No	4.8	480.345	0
135565598	Dipyroxime			C15H18Br2N4O2	C1=C[N+](=CC=C1C=NO)CCC[N+]2=CC=C(C=C2)C=NO.[Br-].[Br-]	JHZHWVQTOXIXIV-UHFFFAOYSA-N	Yes	NA	445.978	0
178033	Russian VX			C11H26NO2PS	CCN(CC)CCSP(=O)(C)OCC(C)C	MNLAVFKVRUQAKW-UHFFFAOYSA-N	No	2	267.142	0
21686	1-ADAMANTANECARBOXAMIDE			C11H17NO	C1C2CC3CC1CC(C2)(C3)C(=O)N	CKBZJTAMRPPVSR-UHFFFAOYSA-N	No	2	179.131	0
330183	5-Hydroxymethylindane			C10H12O	C1CC2=C(C1)C=C(C=C2)CO	SJKGAFDWIVOCSE-UHFFFAOYSA-N	No	1.9	148.089	0
66612141	SCHEMBL169349			C20H12N2O2	C1=CC(=CC=C1C2=C3C=CN=CC3=CO2)C4=C5C=CN=CC5=CO4	VSSAADCISISCOY-UHFFFAOYSA-N	No	3.7	312.09	0
91516	Ethyl phenylpropiolate			C11H10O2	CCOC(=O)C#CC1=CC=CC=C1	ACJOYTKWHPEIHW-UHFFFAOYSA-N	No	2.7	174.068	0
216470	GW3333			C22H36N4O4	CCC(C)C(C(=O)NC1=CC=CC=N1)NC(=O)C(CC(C)C)C(C(C)C)N(C=O)O	SMZPWUUYPYYHIV-HNJRGHQBSA-N	No	3.5	420.274	0
129651274	succinylpurine			C14H10N8O2	C1=C2C(=NC(=N1)C(=O)CCC(=O)C3=NC=C4C(=N3)N=CN4)N=CN2	BTTDZPZRUDSQBN-UHFFFAOYSA-N	No	-0.1	322.093	0
18476134	ethanol AcOH			C4H10O3	CCO.CC(=O)O	CDXSJGDDABYYJV-UHFFFAOYSA-N	Yes	NA	106.063	0
86278103	14003-66-8			C4H5N3O2	CC1=C(NC=N1)[N+](=O)[O-]	WSYOWIMKNNMEMZ-UHFFFAOYSA-N	No	0.2	127.038	0
5281693	Robinin	C10178		C33H40O19	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O	PEFASEPMJYRQBW-HKWQTAEVSA-N	No	-2.2	740.216	0
9882773	CHEMBL486219			C16H12O6	COC1=CC(=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)O	DEVKCCHIUHLHCF-UHFFFAOYSA-N	No	2	300.063	0
67583	2-Fluoronaphthalene			C10H7F	C1=CC=C2C=C(C=CC2=C1)F	BAGQBTMEEISJLK-UHFFFAOYSA-N	No	3.6	146.053	0
44144393	colistin			C52H98N16O13	CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O	YKQOSKADJPQZHB-RGYSVOEGSA-N	No	-3.3	1154.75	0
23837	Diselenodipropionic acid			C6H10O4Se2	C(C[Se][Se]CCC(=O)O)C(=O)O	AXJLEYVRLPNPGF-UHFFFAOYSA-N	No	NA	305.891	0
83201	Trimetazidine dihydrochloride	D01606		C14H24Cl2N2O3	COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC.Cl.Cl	VYFLPFGUVGMBEP-UHFFFAOYSA-N	Yes	NA	338.116	0
448949	667463-62-9			C16H10BrN3O2	C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=CC(=C4)Br)O)N=O	SAQUSDSPQYQNBG-UHFFFAOYSA-N	No	3.9	354.996	0
5320621	Piperlonguminine		HMDB0030187	C16H19NO3	CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	WHAAPCGHVWVUEX-GGWOSOGESA-N	No	3.8	273.136	0
72965	Ailanthone	C08747		C20H24O7	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O	WBBVXGHSWZIJST-RLQYZCPESA-N	No	-1.1	376.152	0
137254326	Ifx-1			C43H60O6	CC(=CC=CC(=CC=C1C(CC(CC1(C)O)OC(=O)C)(C)C)C)C=CC=CC(=CC(=O)C=C(C=CC2C(CC(CC2(C)C)O)(C)C)C=O)C	XZAPEHKCHWMSPW-MTALQEDYSA-N	No	9.3	672.439	0
24310	beta-D-Fructopyranose			C6H12O6	C1C(C(C(C(O1)(CO)O)O)O)O	LKDRXBCSQODPBY-ARQDHWQXSA-N	No	-2.8	180.063	0
127679	148627-84-3			C14H9NO6	C1CC(=O)N(C1=O)OC(=O)C2=CC3=CC=CC=C3OC2=O	NTXGVUJAUMMHQO-UHFFFAOYSA-N	No	1.1	287.043	0
53324651	Simalikalactone E			C30H42O11	CCC(C)C(=O)OC1C2C(=CC(=O)C(C2(C3C(C(C4(C5C3(C1OC(=O)C5OC(=O)C(C)CC)CO4)C)O)O)C)O)C	WXWYHWOPNBVFHK-TXMCOQOWSA-N	No	1.6	578.273	0
9341	Heliotron			C16H27NO5	CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O	LMFKRLGHEKVMNT-UHFFFAOYSA-N	No	0.1	313.189	0
192601	1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-amine			C11H15NO	CC(CC1=CC2=C(C=C1)OCC2)N	PZTJXZKNTPCPJL-UHFFFAOYSA-N	No	1.7	177.115	0
2574	Carcinine			C8H14N4O	C1=C(NC=N1)CCNC(=O)CCN	ANRUJJLGVODXIK-UHFFFAOYSA-N	No	-1.5	182.117	0
133017	Rupatadine	D07407	HMDB0240234	C26H26ClN3	CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2	WUZYKBABMWJHDL-UHFFFAOYSA-N	No	5.8	415.182	0
135516628	n7-methyldeoxyguanosine			C11H16N5O4+	CN1C=[N+](C2=C1C(=O)NC(=N2)N)C3CC(C(O3)CO)O	OMQUVUUQUJTKDH-RRKCRQDMSA-O	No	-1.6	282.12	1
9920342	Sorbitan monooleate			C24H44O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	NWGKJDSIEKMTRX-AAZCQSIUSA-N	No	6	428.314	0
17208	benzyltriethylammonium			C13H22N+	CC[N+](CC)(CC)CC1=CC=CC=C1	VBQDSLGFSUGBBE-UHFFFAOYSA-N	No	2.9	192.175	1
66133	Benzyltriethylammonium chloride			C13H22ClN	CC[N+](CC)(CC)CC1=CC=CC=C1.[Cl-]	HTZCNXWZYVXIMZ-UHFFFAOYSA-M	Yes	NA	227.144	0
9874913	CP-724714			C27H27N5O3	CC1=NC=C(C=C1)OC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C=CCNC(=O)COC)C	LLVZBTWPGQVVLW-SNAWJCMRSA-N	No	4.3	469.211	0
44430519	C3A Receptor Agonist			C27H35N3O2	C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=CC=C4	RMFOYNMWESQGBZ-UHFFFAOYSA-N	No	4.8	433.273	0
5521	TPMPA			C6H12NO2P	CP(=O)(C1=CCNCC1)O	MFUKVPOVVKKLRQ-UHFFFAOYSA-N	No	-3.5	161.061	0
10110164	ACMC-20m9zl		HMDB0060931	C20H24N+	CCC1=[N+](C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C)C	SCIYBRNSSXZMKG-UHFFFAOYSA-N	No	4	278.191	1
101316822	Papilioerythrione			C40H52O3	CC1=CC(=O)CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C)(C)C	LIMWSSBYWJHLNB-PSHRTHBJSA-N	No	10.6	580.392	0
5320192	Armillarisin A			C12H10O5	CC(=O)C1=CC2=C(C=C(C=C2CO)O)OC1=O	XVZWWNMZVZWQKU-UHFFFAOYSA-N	No	0.6	234.053	0
2756395	91469-55-5			C5H10ClN	C1C=CCC1N.Cl	UUABBBRHNAYHLO-UHFFFAOYSA-N	Yes	NA	119.05	0
118723025	Diaryl ether			C21H21Cl3O6	CC=C(C)C1=C(C(=C(C(=C1Cl)OC)C)O)OC2=C(C(=C(C(=C2C(=O)OC)C)Cl)O)Cl	IHNJVMIKUHYAOO-BQYQJAHWSA-N	No	6.8	474.04	0
54379159	2,2',3,3',6,6'-hexachlorobiphenyl-5-ol			C12H4Cl6O	C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2Cl)Cl)O)Cl)Cl)Cl	UYSHIHXDNOABRI-UHFFFAOYSA-N	No	6.2	375.836	0
61101	HMTD			C6H12N2O6	C1N2COOCN(COO1)COOC2	HMWPNDNFTFSCEB-UHFFFAOYSA-N	No	0.1	208.07	0
39985	DICLOFOP-METHYL	C11021		C16H14Cl2O4	CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl	BACHBFVBHLGWSL-UHFFFAOYSA-N	No	4.8	340.027	0
129628205	aminodextran			C18H33NO16	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C(=O)N)O)O)O)O)O)O)O)O)O)O)O	UMMSZBZOTORKSZ-JNTHQENNSA-N	No	-7.8	519.18	0
3620	Homarine			C7H7NO2	C[N+]1=CC=CC=C1C(=O)[O-]	BRTLKRNVNFIOPJ-UHFFFAOYSA-N	No	1.5	137.048	0
167852	Confertin	C09378		C15H20O3	CC1CC2C(CC3(C1CCC3=O)C)C(=C)C(=O)O2	DCKYPAZZUYXYTC-HBKJAXODSA-N	No	2.1	248.141	0
5280673	2-amino-3-carboxymuconate semialdehyde	C04409	HMDB0001330	C7H7NO5	C(=CC(=C(C(=O)O)N)C(=O)O)C=O	KACPVQQHDVBVFC-OIFXTYEKSA-N	No	-0.5	185.032	0
17236	BENZYL METHACRYLATE			C11H12O2	CC(=C)C(=O)OCC1=CC=CC=C1	AOJOEFVRHOZDFN-UHFFFAOYSA-N	No	2.9	176.084	0
16212671	Bisphenol A ethoxylate			C17H22O4	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C(CO)O	PFZPRMFEGRUXTO-UHFFFAOYSA-N	Yes	NA	290.152	0
90504	24447-78-7	C15209		C25H28O6	CC(C)(C1=CC=C(C=C1)OCCOC(=O)C=C)C2=CC=C(C=C2)OCCOC(=O)C=C	XWUNIDGEMNBBAQ-UHFFFAOYSA-N	No	5.6	424.189	0
71942	Kelocyanor			C10H12Co2N2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Co+2].[Co+2]	TWAWHTJKASJPEK-UHFFFAOYSA-J	Yes	NA	405.926	0
129678863	glycerol glutamate			C8H13NO7	C1CC(=O)OC(OC(=O)C1N)(C(CO)O)O	FUICIPDJYGWCSI-YLTAPMQJSA-N	No	-2.2	235.069	0
68026984	ME-344			C22H20O4	CC1=C(C=CC2=C1OCC(C2C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O	QVCAATSEPLQVBX-FPOVZHCZSA-N	No	4.4	348.136	0
67606152	Triclosan sulfate		HMDB0061387	C12H7Cl3O5S	C1=CC(=C(C=C1Cl)OS(=O)(=O)O)OC2=C(C=C(C=C2)Cl)Cl	ZPFYUMPBKRRSTR-UHFFFAOYSA-N	No	4.4	367.908	0
643007	Xanthoangelol			C25H28O4	CC(=CCCC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C)C	LRSMBOSQWGHYCW-MDGZPELGSA-N	No	7	392.199	0
56840863	UNII-810W6QZ3QT			C6H7NNiO6+	[H+].C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Ni+3]	ZTDCFXVUXBPHCE-UHFFFAOYSA-L	Yes	NA	246.963	1
173705	59894-07-4			C20H32O5	CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O	VSRXYLYXIXYEST-KURKYZTESA-N	No	2.4	352.225	0
44129647	Relebactam			C12H20N4O6S	C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3	SMOBCLHAZXOKDQ-ZJUUUORDSA-N	No	-3.6	348.11	0
168350	25302-81-2			C7H10O4	COC(=O)C=C.C=CC(=O)O	MYSWGNHLJGOCPT-UHFFFAOYSA-N	Yes	NA	158.058	0
44128157	Complera			C53H62FN14O17PS	CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N.CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C.C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F.C(=CC(=O)O)C(=O)O	DQEFVRYFVZNIMK-FEDPJRJMSA-N	Yes	NA	1248.386	0
7449	3-NITROBENZALDEHYDE			C7H5NO3	C1=CC(=CC(=C1)[N+](=O)[O-])C=O	ZETIVVHRRQLWFW-UHFFFAOYSA-N	No	1.5	151.027	0
57404276	Vps34-IN-1			C21H24ClN7O	CC(C)(CNC1=NC=C(C(=N1)CC2CC2)C3=NC(=NC=C3)NC4=CC(=NC=C4)Cl)O	AWNXKZVIZARMME-UHFFFAOYSA-N	No	3.6	425.173	0
10086296	Pimaradienoic acid			C20H30O2	CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C	MHVJRKBZMUDEEV-XIHRTOKZSA-N	No	5.5	302.225	0
9548698	pimarane			C20H36	CCC1(CCC2C(C1)CCC3C2(CCCC3(C)C)C)C	GZHFBZCDMVGRTI-HROONELDSA-N	No	8.2	276.282	0
101937505	ent-Pimara-8(14),15-dien-19-oic acid			C20H30O2	CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C	MHVJRKBZMUDEEV-NKBYQBPKSA-N	No	5.5	302.225	0
18365522	2,6,10-dodecatrien-1-ol			C12H20O	CC=CCCC=CCCC=CCO	VCLWSWMAOCDYJR-DJWHJZFYSA-N	No	2.9	180.151	0
6366591	2,6-Octadien-1-ol			C8H14O	CC=CCCC=CCO	ONYJRUXYOCZIAW-BLWKUPHCSA-N	No	1.7	126.104	0
9231	azulene	"C13392;D09768"		C10H8	C1=CC=C2C=CC=C2C=C1	CUFNKYGDVFVPHO-UHFFFAOYSA-N	No	3.2	128.063	0
132558700	TB-500			C38H67N9O15	CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C	GNYGKDMPBKSUND-ZQNQAVPYSA-N	No	-8	889.476	0
129692046	hydroxyisovalerylcarnitine			C12H23NO5	CC(C)CC(=O)C(CC(=O)[O-])(C([N+](C)(C)C)O)O	OTUSSJGEYNMECS-UHFFFAOYSA-N	No	0.1	261.158	0
9810709	ALDOXORUBICIN	D10383		C37H42N4O13	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)CCCCCN6C(=O)C=CC6=O)CO)O)N)O	OBMJQRLIQQTJLR-USGQOSEYSA-N	No	1.3	750.275	0
87508015	behenic acid lignoceric acid			C46H92O4	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCC(=O)O	FICVAYHGMSOFCL-UHFFFAOYSA-N	Yes	NA	708.7	0
73977909	1357078-03-5			C9H7BO4	B(C1=CC2=C(C=C1)C=CC(=O)O2)(O)O	MUZVCJQIBNTECF-UHFFFAOYSA-N	No	NA	190.044	0
404882	Fluorescein Methyl ester			C21H14O5	COC(=O)C1=CC=CC=C1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O	IWMKLWJDGZMNGT-UHFFFAOYSA-N	No	2.8	346.084	0
25019940	MK-3207			C31H29F2N5O3	C1CCC2(C1)C(=O)N(C(CN2)C3=CC(=CC(=C3)F)F)CC(=O)NC4=CC5=C(CC6(C5)C7=C(NC6=O)N=CC=C7)C=C4	AZAANWYREOQRFB-SETSBSEESA-N	No	2.8	557.224	0
135563652	CE11-BODIPY			C54H77BF2N2O3	[B-]1(N2C(=CC=C2CCCCCCCCCCC(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C)C=C7[N+]1=C(C=C7)C8=CC=C(C=C8)OC)(F)F	LNQPBCQHFFFEBZ-QMELCRKVSA-N	No	NA	850.6	0
46890602	ABT-116			C23H27F3N4O	CC(C)(C)CCC1=C(C=CC(=C1)C(F)(F)F)CNC(=O)NC2=CC=CC3=C2C=NN3C	SMJCAASNPAKOIB-UHFFFAOYSA-N	No	5.5	432.214	0
129847220	sulfonyl fluoride hydrochloride			ClF2HO2S	O=S(=O)(F)F.Cl	HBCYSAUKIGZJRO-UHFFFAOYSA-N	Yes	NA	137.935	0
6450186	CHLOROPHYLL B			C55H70MgN4O6	CCC1=C2C=C3C(=C4C(=O)C(C(=C4[N-]3)C5=NC(=CC6=NC(=CC(=N2)C1=C[O-])C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)C.[Mg+2]	MSLKMRUEVOYOOZ-VBYMZDBQSA-L	Yes	NA	906.515	0
18500	HOO anion			HO2-	O[O-]	MHAJPDPJQMAIIY-UHFFFAOYSA-M	No	-1	32.998	-1
13908	1016-05-3	C21150		C12H8O2S	C1=CC=C2C(=C1)C3=CC=CC=C3S2(=O)=O	IKJFYINYNJYDTA-UHFFFAOYSA-N	No	2.4	216.025	0
6641	DICUMYL PEROXIDE			C18H22O2	CC(C)(C1=CC=CC=C1)OOC(C)(C)C2=CC=CC=C2	XMNIXWIUMCBBBL-UHFFFAOYSA-N	No	4.3	270.162	0
15984016	serofendic acid			C21H34O4S	CC12CCCC(C1CCC34C2CC(CC3)C(C4O)CS(=O)C)(C)C(=O)O	RSTMEZAVUUMLEO-OTPBFAOLSA-N	No	3.3	382.218	0
70697671	serofendic acid A			C21H34O4S	CC12CCCC(C1CCC34C2CC(CC3)C(C4O)CS(=O)C)(C)C(=O)O	RSTMEZAVUUMLEO-TYFKICDJSA-N	No	3.3	382.218	0
15865	Dimethylbenzylamine hydrochloride			C9H14ClN	C[NH+](C)CC1=CC=CC=C1.[Cl-]	CADWTSSKOVRVJC-UHFFFAOYSA-N	Yes	NA	171.081	0
2724127	Benzylamine hydrochloride			C7H10ClN	C1=CC=C(C=C1)CN.Cl	XKXHCNPAFAXVRZ-UHFFFAOYSA-N	Yes	NA	143.05	0
71438319	Dorsteniol		HMDB0032838	C14H14O5	CC(CO)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	JWWIYTKCAJCERS-UHFFFAOYSA-N	No	0.9	262.084	0
10063465	cynandione A			C16H14O6	CC(=O)C1=C(C(=C(C=C1)O)C2=C(C=CC(=C2C(=O)C)O)O)O	DYQDHRLBSZIKEM-UHFFFAOYSA-N	No	2.6	302.079	0
5472440	Artepillin C			C19H24O3	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)O)C	KABCFARPAMSXCC-JXMROGBWSA-N	No	5.4	300.173	0
586387	Dihydrokaempferide		HMDB0127498	C16H14O6	COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O	CKDYDMSDCNQHEB-UHFFFAOYSA-N	No	2.2	302.079	0
6932257	2,4,6-trimethylbenzoate			C10H11O2-	CC1=CC(=C(C(=C1)C)C(=O)[O-])C	FFFIRKXTFQCCKJ-UHFFFAOYSA-M	No	3.2	163.076	-1
98882	trans-4-Pentylcyclohexanecarboxylic acid			C12H22O2	CCCCCC1CCC(CC1)C(=O)O	RVLAXPQGTRTHEV-UHFFFAOYSA-N	No	4.3	198.162	0
73774610	TD139			C28H30F2N6O8S	C1=CC(=CC(=C1)F)C2=CN(N=N2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O	YGIDGBAHDZEYMT-MQFIMZJJSA-N	No	0.2	648.181	0
53628447	3-fluoropropyl			C3H6F	[CH2]CCF	HNEGJTWNOOWEMH-UHFFFAOYSA-N	No	1.5	61.045	0
2734393	4-Vinylphenylboronic acid			C8H9BO2	B(C1=CC=C(C=C1)C=C)(O)O	QWMJEUJXWVZSAG-UHFFFAOYSA-N	No	NA	148.07	0
68277611	GNE-617			C21H15F2N3O3S	C1=CC(=CC=C1CNC(=O)C2=CN3C=CN=C3C=C2)S(=O)(=O)C4=CC(=CC(=C4)F)F	XRDVXQQZLHVEQZ-UHFFFAOYSA-N	No	3.5	427.08	0
5271565	Dimethyl maleate		HMDB0031257	C6H8O4	COC(=O)C=CC(=O)OC	LDCRTTXIJACKKU-ARJAWSKDSA-N	No	0.7	144.042	0
54511861	fluoroamphetamine			C9H12FN	CC(CC1=CC=CC=C1)NF	YJRUABJHZQSTKF-UHFFFAOYSA-N	No	2.3	153.095	0
24204448	Isorhamnetin-3-O-neohesperidoside			C28H32O16	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)CO)O)O)O)O)O	HDBLGMREZKSBMK-UHFFFAOYSA-N	No	-0.4	624.169	0
9821787	Dilept			C21H30N2O5	CCCCCC(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)OC	HNWPAYLOEFDTJN-ROUUACIJSA-N	No	3.1	390.215	0
41718	TERBUFOS SULFONE			C9H21O4PS3	CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C	DWZSTEUTHNUVQD-UHFFFAOYSA-N	No	2.5	320.034	0
45073499	O-1602			C17H22O2	CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2C)O)O	KDZOUSULXZNDJH-LSDHHAIUSA-N	No	4.5	258.162	0
10125800	Tubulin Polymerization Inhibitor			C22H16O3	COC1=C(C=C(C=C1)C=C2C3=CC=CC=C3C(=O)C4=CC=CC=C42)O	MQLACMBJVPINKE-UHFFFAOYSA-N	No	4.6	328.11	0
9504004	5,6,7-trimethyl-1,8-naphthyridin-2-amine			C11H13N3	CC1=C(N=C2C(=C1C)C=CC(=N2)N)C	ZZZNDZVOGHOUET-UHFFFAOYSA-N	No	2.2	187.111	0
5281609	Cupressuflavone	C10034		C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O	LADPNODMUXOPRG-UHFFFAOYSA-N	No	5	538.09	0
11612883	869288-64-2			C22H20F3N5O3S	CS(=O)(=O)C1=CC=CC(=C1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)CC4	HESLKTSGTIBHJU-UHFFFAOYSA-N	No	3.2	491.124	0
16007367	AMG-517			C20H13F3N4O2S	CC(=O)NC1=NC2=C(C=CC=C2S1)OC3=NC=NC(=C3)C4=CC=C(C=C4)C(F)(F)F	YUTIXVXZQIQWGY-UHFFFAOYSA-N	No	4.6	430.071	0
136206764	Diazeniumdiolate			C30H64N4O2	CCCCCCCCCCCC[NH2+]CCCCCCN(CCCCCCCCCCCC)[N+](=N[O-])[O-]	MUMXDRRTIYLYMY-YJKCNMNRSA-N	No	12.1	512.503	0
134817268	Ghrelin agonist HM01			C19H29Cl2N3O2	CC(C1=C(C(=C(C=C1)OC)Cl)Cl)NC(=O)N(C)C2CCN(CC2(C)C)C	WGIAKIIMCPKJQN-DOMZBBRYSA-N	No	4.1	401.164	0
5282315	Tacrolimus hydrate	D00107		C44H71NO13	CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC.O	NWJQLQGQZSIBAF-MLAUYUEBSA-N	Yes	NA	821.493	0
121965	2-aminoacridone	C12143		C13H10N2O	C1=CC=C2C(=C1)C(=O)C3=C(N2)C=CC(=C3)N	PIGCSKVALLVWKU-UHFFFAOYSA-N	No	2.3	210.079	0
7811	4-Methylbenzenethiol			C7H8S	CC1=CC=C(C=C1)S	WLHCBQAPPJAULW-UHFFFAOYSA-N	No	2.9	124.035	0
6537506	Octabromodiphenyl ether			C12H2Br8O	C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=CC(=C(C(=C2Br)Br)Br)Br	ORYGKUIDIMIRNN-UHFFFAOYSA-N	No	9	801.349	0
6438855	CHEMBL119195			C6H9N3	C1=C(NC=N1)C=CCN	CGEIRZFOBXDGLI-OWOJBTEDSA-N	No	-0.4	123.08	0
44566499	Glycoside B			C48H76O19	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C	YDZWHGJRWMQCDP-NKILCQAGSA-N	No	3	956.498	0
13409908	12H-Benzo[a]phenoxazine			C16H11NO	C1=CC=C2C(=C1)C=CC3=C2NC4=CC=CC=C4O3	YOSZEPWSVKKQOV-UHFFFAOYSA-N	No	4.3	233.084	0
442833	Cleistanthin	C10548		C28H28O11	COC1COC(C(C1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6	FCOQWUOWHWHTJP-URRSQCJUSA-N	No	3	540.163	0
5486199	Kaempferitrin	C16981	HMDB0037438	C27H30O14	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	PUPKKEQDLNREIM-QNSQPKOQSA-N	No	-0.1	578.164	0
7753	1,3-Dimethylpentylamine			C7H17N	CCC(C)CC(C)N	YAHRDLICUYEDAU-UHFFFAOYSA-N	No	1.9	115.136	0
98521	4-Chlorodehydromethyltestosterone		HMDB0004634	C20H27ClO2	CC12CCC3C(C1CCC2(C)O)CCC4=C(C(=O)C=CC34C)Cl	AGUNEISBPXQOPA-XMUHMHRVSA-N	No	4.4	334.17	0
68947	Clostebol	D07731		C19H27ClO2	CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34C)Cl	KCZCIYZKSLLNNH-FBPKJDBXSA-N	No	4.2	322.17	0
56841493	Noliprel			C35H48ClN5O8S	CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O.CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N	LRRJSCKXFJTRLC-GYFKHDNESA-N	Yes	NA	733.291	0
9839306	Prallethrin	C18510		C19H24O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C	SMKRKQBMYOFFMU-UHFFFAOYSA-N	No	4.3	300.173	0
146286	Diamsar chelate			C14H34N8	C1CNCC2(CNCCNCC(CN1)(CNCCNC2)N)N	UQQQAKFVWNQYTP-UHFFFAOYSA-N	No	-4.9	314.291	0
9548819	pyrylium			C5H5O+	C1=CC=[O+]C=C1	WVIICGIFSIBFOG-UHFFFAOYSA-N	No	NA	81.034	1
102257258	11-Hydroxyhirsuteine			C22H26N2O4	COC=C(C1CC2C3=C(CCN2CC1C=C)C4=C(N3)C=C(C=C4)O)C(=O)OC	ITSVWWAGISITDN-QEQSYFPRSA-N	No	2.8	382.189	0
132275725	gamma-aminobutyric acid glutamate			C9H16N2O5	C(CC(=O)OC(=O)C(CCC(=O)O)N)CN	FUDYOSHJTIAFOK-ZCFIWIBFSA-N	No	-4.1	232.106	0
3578572	LB-100			C13H20N2O4	CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3	JUQMLSGOTNKJKI-UHFFFAOYSA-N	No	-3	268.142	0
18218228	methionylisoleucine		HMDB0028976	C11H22N2O3S	CCC(C)C(C(=O)O)NC(=O)C(CCSC)N	OGGRSJFVXREKOR-UHFFFAOYSA-N	No	-2.2	262.135	0
162384	Tetradecenoic acid			C14H26O2	CCCCCCCCCCCC=CC(=O)O	IBYFOBGPNPINBU-UHFFFAOYSA-N	No	5.9	226.193	0
62074	AMMONIUM GLYCYRRHIZINATE	"D04987;C18610"		C42H65NO16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N	ILRKKHJEINIICQ-OOFFSTKBSA-N	Yes	NA	839.43	0
135446209	N-Demethyl Olanzapine		HMDB0060959	C16H18N4S	CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCNCC4	FHPIXVHJEIZKJW-UHFFFAOYSA-N	No	2.4	298.125	0
160670	3128-29-8			C7H8N2O2	CNC(=O)C1=CNC=CC1=O	BYSMVNPWERSAPZ-UHFFFAOYSA-N	No	0.2	152.059	0
11592917	Clitorin			C33H40O19	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O	WRXVPTMENPZUIZ-QEZWUOJGSA-N	No	-2	740.216	0
11498684	Manghaslin			C33H40O20	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O	HKNBJSRIYRDSLB-MAWNCODISA-N	No	-2.4	756.211	0
19065601	dinitrobenzene sulfonic acid			C6H4N2O7S	C1=CC(=C(C(=C1)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]	IORISFYTXJVNFE-UHFFFAOYSA-N	No	0.3	247.974	0
2733515	1400W dihydrochloride			C10H17Cl2N3	CC(=NCC1=CC(=CC=C1)CN)N.Cl.Cl	WDJHSQZCZGPGAA-UHFFFAOYSA-N	Yes	NA	249.08	0
71684654	Glycerophospho-N-Arachidonoyl Ethanolamine			C25H44NO7P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOP(=O)(O)OCC(CO)O	PAGKVQGBMADPCS-DOFZRALJSA-N	No	3.5	501.286	0
3522585	16-Mercaptohexadecanoic acid			C16H32O2S	C(CCCCCCCC(=O)O)CCCCCCCS	INOAASCWQMFJQA-UHFFFAOYSA-N	No	5.7	288.212	0
71433982	Azaspiracid-2			C48H73NO12	CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC(=CC(O9)C=CCCC(=O)O)C)C)O)O)C)C	FWMJPUBOGPIFOU-UHFFFAOYSA-N	No	3.8	855.513	0
71481097	Selinexor			C17H11F6N7O	C1=CN=C(C=N1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F	DEVSOMFAQLZNKR-RJRFIUFISA-N	No	3	443.093	0
1542697	4190-83-4			C20H20Cl2N2O4	C1CN(CCN1C(=O)COC2=CC=C(C=C2)Cl)C(=O)COC3=CC=C(C=C3)Cl	AHMFDKPGQGSCJM-UHFFFAOYSA-N	No	3.6	422.08	0
162201	Furprofen			C14H12O4	CC(C1=CC=C(C=C1)C(=O)C2=CC=CO2)C(=O)O	ITJUVDBADHDNPU-UHFFFAOYSA-N	No	2.7	244.074	0
5482042	Urolithin D		HMDB0029219	C13H8O6	C1=CC(=C(C2=C1C3=CC(=C(C=C3C(=O)O2)O)O)O)O	NEZDQSKPNPRYAW-UHFFFAOYSA-N	No	1.6	260.032	0
102397297	Arctigenic acid			C21H26O7	COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)C(=O)O)OC	WFRZWIDPAWVEAS-JKSUJKDBSA-N	No	2.8	390.168	0
62825	Isooctadecanol	D04633		C18H38O	CC(C)CCCCCCCCCCCCCCCO	WNWHHMBRJJOGFJ-UHFFFAOYSA-N	No	8.1	270.292	0
10843733	131602-53-4			C45H81N13O14S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)CN	WIHBNMPFWRHGDF-SLVFWPMISA-N	No	-4.9	1059.575	0
11388	ANATABINE	C10126	HMDB0004476	C10H12N2	C1C=CCNC1C2=CN=CC=C2	SOPPBXUYQGUQHE-JTQLQIEISA-N	No	0.9	160.1	0
86278266	UNII-BH4J9161YU			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C(=CC3=CC(=C(C=C3)O)O)C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)O)O	SOXUSBQFIOBYJU-VPIXDIMLSA-N	No	4.4	718.153	0
21677748	Sodium Danshensu			C9H9O5-	C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O	PAFLSMZLRSPALU-UHFFFAOYSA-M	No	0.4	197.045	-1
58096483	UNII-W9C3Q6D4HE			C24H29Cl2N3O3	C1CC(=O)N(C2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl)CO	RDYWTOWUSVAZGN-UHFFFAOYSA-N	No	4.8	477.159	0
122130607	cefepime			C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	HVFLCNVBZFFHBT-QDDPTWBHSA-N	No	-0.1	480.125	0
147299	Procyanidin B4	C10238	HMDB0013690	C30H26O12	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	XFZJEEAOWLFHDH-VUGKQVTMSA-N	No	2.4	578.142	0
5283449	Alpha-Linolenoyl ethanolamide		HMDB0013624	C20H35NO2	CCC=CCC=CCC=CCCCCCCCC(=O)NCCO	HBJXRRXWHSHZPU-PDBXOOCHSA-N	No	5	321.267	0
24948	Cerium nitrate			CeN3O9	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ce+3]	HSJPMRKMPBAUAU-UHFFFAOYSA-N	Yes	NA	325.869	0
19595630	n-docosahexaenoylethanolamine			C24H37NO2	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NCCO	WVMKYAHQZYCCCX-SKCDLICFSA-N	No	7.1	371.282	0
57133467	docosahexaenoylethanolamine			C24H37NO2	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)C(CN)O	QYZXFJUFNGYWCU-UHFFFAOYSA-N	No	6.7	371.282	0
9821383	CA-074			C18H29N3O6	CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)O	ZEZGJKSEBRELAS-PEDHHIEDSA-N	No	0.9	383.206	0
12314926	Rhodojaponin I			C24H36O8	CC(=O)OC1CC23CC(C(C2OC(=O)C)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O	BQXZYRJBFJGDSL-CYAKPIJTSA-N	No	0.8	452.241	0
67105129	SCHEMBL1642509			C15H25N3O8	C1CN(CCN(CCN1CC(=O)O)C(CCC(=O)O)C(=O)O)CC(=O)O	RLSHPQZZAHLCGV-UHFFFAOYSA-N	No	-8.1	375.164	0
21196809	4-(2-Methylpropyl)pyrrolidine-3-carboxylic acid			C9H17NO2	CC(C)CC1CNCC1C(=O)O	WPLPJEWZNOILAV-UHFFFAOYSA-N	No	-1.2	171.126	0
23670897	Cefetamet sodium			C14H14N5NaO5S2	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	NZQJSIPYDOTDFS-JJHIVTNASA-M	Yes	NA	419.033	0
457930	UNII-6TXL33ZFOP			C20H19FN4O4S	C1CCS(=O)(=O)N(C1)C2=NC(=C(C3=C2C=CC=N3)O)C(=O)NCC4=CC=C(C=C4)F	DIDKWCOCQJWMDJ-UHFFFAOYSA-N	No	2.5	430.111	0
1010724	2-o-Tolyloxy-1-[4-(2-o-tolyloxy-acetyl)-piperazin-1-yl]-ethanone			C22H26N2O4	CC1=CC=CC=C1OCC(=O)N2CCN(CC2)C(=O)COC3=CC=CC=C3C	RQYIJSLZUGNKGP-UHFFFAOYSA-N	No	3.1	382.189	0
9986606	Plantainoside D			C29H36O16	C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	CBZYUWGJNYOKHT-ZKDZFUIGSA-N	No	-1	640.2	0
10015450	3,4,5,6-tetrahydroxyxanthone			C13H8O6	C1=CC(=C(C2=C1C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O	MUWSBAZQOGXKJK-UHFFFAOYSA-N	No	1.5	260.032	0
10218732	Elsibucol	D06582		C35H54O4S2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OCCCC(=O)O)C(C)(C)C	YHFUPQNXMNMQAK-UHFFFAOYSA-N	No	11.5	602.346	0
11136668	Pristinamycin IA			C45H54N8O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C	YGXCETJZBDTKRY-DZCVGBHJSA-N	No	2.8	866.396	0
439637	laminaribiose	C02048		C12H22O11	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	QIGJYVCQYDKYDW-LCOYTZNXSA-N	No	-4.2	342.116	0
14989	Aloin B	C17778		C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-WEZNYRQKSA-N	No	-0.1	418.126	0
19756	FUBERIDAZOLE	C18737		C11H8N2O	C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3	UYJUZNLFJAWNEZ-UHFFFAOYSA-N	No	2.2	184.064	0
9898760	Esculentic acid			C30H48O5	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O	JXSVIVRDWWRQRT-SVOQGVCWSA-N	No	5.7	488.35	0
68079	Isopimpinellin	C02162	HMDB0034312	C13H10O5	COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC	DFMAXQKDIGCMTL-UHFFFAOYSA-N	No	1.9	246.053	0
5460775	L-prolinium			C5H10NO2+	C1CC([NH2+]C1)C(=O)O	ONIBWKKTOPOVIA-BYPYZUCNSA-O	No	-2.5	116.071	1
196996	Methylphosphonfluoridate			CH4FO2P	CP(=O)(O)F	XQGIZQWEZVJRDD-UHFFFAOYSA-N	No	-0.6	97.993	0
10197817	Creatine ethyl ester			C6H13N3O2	CCOC(=O)CN(C)C(=N)N	UFUWQSYRGLMLKP-UHFFFAOYSA-N	No	-0.5	159.101	0
21633105	Mussaenosidic acid			C16H24O10	CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O	VLCHQFXSBHIBRV-NJPMDSMTSA-N	No	-2	376.137	0
5081913	IMD-0354			C15H8ClF6NO2	C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O	CHILCFMQWMQVAL-UHFFFAOYSA-N	No	6.2	383.015	0
8795	140-31-8			C6H15N3	C1CN(CCN1)CCN	IMUDHTPIFIBORV-UHFFFAOYSA-N	No	-1.3	129.127	0
441678	Euphol	C08624	HMDB0031438	C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C	CAHGCLMLTWQZNJ-WZLOIPHISA-N	No	8.9	426.386	0
134669	Fudosteine	D01845		C6H13NO3S	C(CO)CSCC(C(=O)O)N	KINWYTAUPKOPCQ-YFKPBYRVSA-N	No	-3	179.062	0
71492799	Verdinexor			C18H12F6N6O	C1=CC=NC(=C1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F	OPAKEJZFFCECPN-XQRVVYSFSA-N	No	4.1	442.098	0
4346576	8-aminopyrene-1,3,6-trisulfonic Acid			C16H11NO9S3	C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)N)S(=O)(=O)O	FZWIIGKQNLYDQI-UHFFFAOYSA-N	No	0.6	456.96	0
171161	AFMK	C05642	HMDB0004259	C13H16N2O4	CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O	JYWNYMJKURVPFH-UHFFFAOYSA-N	No	0.6	264.111	0
12013250	2,4-dicarboxylic acid			C14H8O5S2	C1=CSC(=C1)C2=C(C(=C(O2)C3=CC=CS3)C(=O)O)C(=O)O	ULWHNRDKXZWBTE-UHFFFAOYSA-N	No	2.8	319.981	0
23662403	15163-46-9			C18H29NaO3S	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+]	HFQQZARZPUDIFP-UHFFFAOYSA-M	Yes	NA	348.174	0
22833539	Deoxycholylglycine		HMDB0000631	C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	WVULKSPCQVQLCU-ZMBDPXIHSA-N	No	4.3	449.314	0
137175759	magnesium folate			C38H36MgN14O12	C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.[Mg+2]	PMEZBJUMDLYFDW-NMFAMCKASA-L	Yes	NA	904.249	0
3086681	LANEPITANT			C33H45N5O3	CC(=O)N(CC1=CC=CC=C1OC)CC(CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5	CVXJAPZTZWLRBP-MUUNZHRXSA-N	No	4.2	559.352	0
6450815	Befetupitant	D03221		C29H29F6N3O2	CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCOCC4	ZGNPLCMMVKCTHM-UHFFFAOYSA-N	No	6.6	565.216	0
93460	Pyraclofos	C18406		C14H18ClN2O3PS	CCCSP(=O)(OCC)OC1=CN(N=C1)C2=CC=C(C=C2)Cl	QHGVXILFMXYDRS-UHFFFAOYSA-N	No	3.8	360.046	0
9318	STANNOUS OCTOATE			C16H30O4Sn	CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Sn+2]	KSBAEPSJVUENNK-UHFFFAOYSA-L	Yes	NA	406.117	0
71433796	Itopride N-Oxide			C20H26N2O5	C[N+](C)(CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC)[O-]	PZXRVVNIISGQFI-UHFFFAOYSA-N	No	1.8	374.184	0
73809332	(+)-Dauca-8,11-diene			C15H24	CC1=CCC2(CCC(C2CC1)C(=C)C)C	RLNLRKHTQIXWHM-UHFFFAOYSA-N	No	5.1	204.188	0
45357113	Enrofloxacin hydrochloride			C19H23ClFN3O3	CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F.Cl	PZJWYUDBXNNVLZ-UHFFFAOYSA-N	Yes	NA	395.141	0
14328920	N-Desmethyldanofloxacin			C18H18FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CC5CC4CN5)F)C(=O)O	LHZDPJRHQVYKPA-ONGXEEELSA-N	No	-0.8	343.133	0
71334	Danofloxacin mesylate	D03646		C20H24FN3O6S	CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.CS(=O)(=O)O	APFDJSVKQNSTKF-FXMYHANSSA-N	Yes	NA	453.137	0
57358476	Hexa-D-arginine			C36H75N25O6	C(CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N)N)CN=C(N)N	BMLTZEAFQLJTIZ-TZNXUKFXSA-N	No	-9.8	953.633	0
501640	N-Nonyldeoxynojirimycin			C15H31NO4	CCCCCCCCCN1CC(C(C(C1CO)O)O)O	FTSCEGKYKXESFF-LXTVHRRPSA-N	No	2.1	289.225	0
501390	N-Nonyldeoxygalactonojirimycin			C15H31NO4	CCCCCCCCCN1CC(C(C(C1CO)O)O)O	FTSCEGKYKXESFF-CBBWQLFWSA-N	No	2.1	289.225	0
21278	5216-35-3			C14H12Cl2	C1=CC(=CC=C1CCC2=CC=C(C=C2)Cl)Cl	HTHGRQSFMYIQHB-UHFFFAOYSA-N	No	5.4	250.032	0
118855719	Hydrin 2			C45H69N15O14S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)O)CC(=O)N)CCC(=O)N	QYRKJYKINGSJEP-FBNOEUQTSA-N	No	-7.4	1107.459	0
88656	H-TRP-TRP-OH			C22H22N4O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N	NQIHMZLGCZNZBN-PXNSSMCTSA-N	No	-0.3	390.169	0
14157896	Loureirin C			C16H16O4	COC1=C(C=CC(=C1)O)CCC(=O)C2=CC=C(C=C2)O	LCKRZXFBCWYAKU-UHFFFAOYSA-N	No	2.8	272.105	0
13939318	Loureirin D			C16H16O5	COC1=CC(=CC(=C1CCC(=O)C2=CC=C(C=C2)O)O)O	AQMBVNGTZRFEPF-UHFFFAOYSA-N	No	2.4	288.1	0
71751556	PGD-M			C16H24O7	C1C(C(C(C1O)CC=CCC(=O)O)CCC(=O)CCC(=O)O)O	XSGSZQDCVYMZGQ-YQQXMBKZSA-N	No	-0.5	328.152	0
542036	123431-31-2			C11H16ClNO2	CC(CC1=CC(=C(C=C1OC)Cl)OC)N	ACRITBNCBMTINK-UHFFFAOYSA-N	No	2.5	229.087	0
16071605	Cerlapirdine	D10099		C22H23N3O3S	CN(C)CCCOC1=CC2=C(NN=C2C=C1)S(=O)(=O)C3=CC=CC4=CC=CC=C43	NXQGEDVQXVTCDA-UHFFFAOYSA-N	No	4.3	409.146	0
71464709	2-(2-Cyanophenoxy)-5-Hexylphenol			C19H21NO2	CCCCCCC1=CC(=C(C=C1)OC2=CC=CC=C2C#N)O	RPZKERMNVCALKE-UHFFFAOYSA-N	No	5.8	295.157	0
45925801	3,4-Dibromo-6,8-difluoroquinoline			C9H3Br2F2N	C1=C(C=C2C(=C1F)N=CC(=C2Br)Br)F	PUCJXOCPUXUORV-UHFFFAOYSA-N	No	3.8	322.858	0
9864881	Elafibranor			C22H24O4S	CC1=CC(=CC(=C1OC(C)(C)C(=O)O)C)C=CC(=O)C2=CC=C(C=C2)SC	AFLFKFHDSCQHOL-IZZDOVSWSA-N	No	5.1	384.14	0
537186	16-Pregnenolone		HMDB0034369	C21H32O2	CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	SFXPZLCQRZASKK-UHFFFAOYSA-N	No	4.7	316.24	0
11007064	N-retinylidene-N-retinylethanolamine		HMDB0060196	C42H58NO+	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC2=CC(=[N+](C=C2)CCO)C=C(C)C=CC=C(C)C=CC3=C(CCCC3(C)C)C)C	WPWFMRDPTDEJJA-FAXVYDRBSA-N	No	11.7	592.452	1
129699963	dimenthylarginine			C26H50N4O2	CC1CCC(C(C1)N(C2CC(CCC2C(C)C)C)C(CCCN=C(N)N)C(=O)O)C(C)C	LAZSWKIVNRNPBU-TZEYOQPISA-N	No	3.7	450.393	0
10478277	sec-o-Glucosylhamaudol	C17484		C21H26O10	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC4C(C(C(C(O4)CO)O)O)O)(C)C)O	QVUPQEXKTXSMKX-JJDILSOYSA-N	No	0.5	438.153	0
12302120	Bufotalin	C16923		C26H36O6	CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)O)O	VOZHMAYHYHEWBW-NVOOAVKYSA-N	No	2.5	444.251	0
149514	Ciprofloxacin lactate	D07702		C20H24FN3O6	CC(C(=O)O)O.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	NRBJWZSFNGZBFQ-UHFFFAOYSA-N	Yes	NA	421.165	0
136226511	CHEMBL3086885			C18H16ClN5O3S	CC1=CC(=C(C(=C1O)Cl)N)N=NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3	NPQKWPKFRWMJFA-UHFFFAOYSA-N	No	3.4	417.066	0
119204	Roemerine			C18H17NO2	CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3	JCTYWRARKVGOBK-CQSZACIVSA-N	No	3.3	279.126	0
2734230	AC1MC0NK			C18H35N2+	CCCCCCCCCCCCCCN1C=C[N+](=C1)C	BMKLRPQTYXVGNK-UHFFFAOYSA-N	No	6.7	279.28	1
77520435	1-Tetradecyl-3-Methylimidazolium Bromide			C18H35BrN2	CCCCCCCCCCCCCCN1C=C[N+](=C1)C.[Br-]	ZKPSZHWFVLHSJM-UHFFFAOYSA-M	Yes	NA	358.198	0
6476032	isoescin Ia			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O	YOSIWGSGLDDTHJ-IVKVKCDBSA-N	No	0.1	1130.551	0
2762435	4-methylgramine			C12H16N2	CC1=C2C(=CC=C1)NC=C2CN(C)C	GEZUIRKWLKMHQN-UHFFFAOYSA-N	No	2.2	188.131	0
9841834	Istaroxime			C21H32N2O3	CC12CCC(=NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=O)C	MPYLDWFDPHRTEG-PAAYLBSLSA-N	No	1.5	360.241	0
117965	Levobupivacaine HCl	D01287		C18H29ClN2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.Cl	SIEYLFHKZGLBNX-NTISSMGPSA-N	Yes	NA	324.197	0
3081220	AMG 1			C16H18N6O5	C1=CC(=NC=C1O)CNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	IRZNDKKKFMEHTG-XNIJJKJLSA-N	No	-0.3	374.134	0
14802	MOLYBDENUM TRIOXIDE			MoO3	O=[Mo](=O)=O	JKQOBWVOAYFWKG-UHFFFAOYSA-N	No	NA	145.89	0
73588	Taxodione	C09194		C20H26O3	CC(C)C1=CC2=CC(=O)C3C(CCCC3(C2=C(C1=O)O)C)(C)C	FNNZMRSRVYUVQT-AZUAARDMSA-N	No	4.1	314.188	0
17845026	BENZOXAZINE			C8H7NO	C1=CC=C2C(=C1)C=CNO2	CMLFRMDBDNHMRA-UHFFFAOYSA-N	No	2.3	133.053	0
76037163	Namzaric			C36H52Cl2N2O3	CC12CC3CC(C1)(CC(C3)(C2)N)C.COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.Cl.Cl	HDXRNOHHJUFFNT-UHFFFAOYSA-N	Yes	NA	630.335	0
76086017	monoketocholic acid			C24H38O6	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(=O)CC(C4)O)C)O)O)C	IYFKRBTYSDKSEH-UHFFFAOYSA-N	No	2.3	422.267	0
11512578	MI-63			C29H35Cl2FN4O3	CC(C)(C)CC1C2(C(C(N1)C(=O)NCCN3CCOCC3)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O	YTBYOWZWBDYLQF-BGLPIVGWSA-N	No	4.3	576.207	0
23669364	Sodium butoxide			C4H9NaO	CCCC[O-].[Na+]	SYXYWTXQFUUWLP-UHFFFAOYSA-N	Yes	NA	96.055	0
61473	Trisodium phosphate dodecahydrate			H24Na3O16P	O.O.O.O.O.O.O.O.O.O.O.O.[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+]	ASTWEMOBIXQPPV-UHFFFAOYSA-K	Yes	NA	380.05	0
6441835	CCRIS 8220			C21H42O6	CCCCCCC(CC=CCCCCCCCC(=O)O)O.C(C(CO)O)O	CJJXHKDWGQADHB-DPMBMXLASA-N	Yes	NA	390.298	0
53750697	nitrotryptophan			C11H11N3O4	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N[N+](=O)[O-]	DAWPREIESROKFQ-JTQLQIEISA-N	No	2.4	249.075	0
46861623	Alvelestat			C25H22F3N5O4S	CC1=C(C=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC3=NC=C(C=C3)S(=O)(=O)C)C4=CC=NN4C	QNQZWEGMKJBHEM-UHFFFAOYSA-N	No	2.5	545.134	0
71312510	deoxynivalenol-3-glucoside			C21H30O11	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC5C(C(C(C(O5)CO)O)O)O)C)CO	PUMXWMGECQIOGB-SMSDQXDJSA-N	No	-2.3	458.179	0
37251	2,2',3,3',4,4',5,5'-OCTACHLOROBIPHENYL			C12H2Cl8	C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	DTMRKGRREZAYAP-UHFFFAOYSA-N	No	8.6	429.761	0
165001	Miroestrol			C20H22O6	CC1(C2CC3(CC(=O)C(C2C3O)(C4=COC5=C(C41)C=CC(=C5)O)O)O)C	RJKLDOLOCIQYFS-PRTISISMSA-N	No	0.2	358.142	0
5384283	68048-39-5			C14H9ClO5	CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)Cl)O	UINNLLFVKWHOLE-UHFFFAOYSA-N	No	3.4	292.014	0
717531	3,4-DIMETHOXYCINNAMIC ACID		"HMDB0034315;HMDB0138526"	C11H12O4	COC1=C(C=C(C=C1)C=CC(=O)O)OC	HJBWJAPEBGSQPR-GQCTYLIASA-N	No	1.8	208.074	0
11756979	5-cis-Lycopene			C40H56	CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C	OAIJSZIZWZSQBC-IKZLVQEUSA-N	No	15.6	536.438	0
25108681	Z-IETD-fmk			C30H43FN4O11	CCC(C)C(C(=O)NC(CCC(=O)OC)C(=O)NC(C(C)O)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1	PHLCQASLWHYEMX-DEKIMQJDSA-N	No	1.2	654.291	0
50914822	AQW-051			C19H22N2O	CC1=CC=C(C=C1)C2=NC=C(C=C2)OC3CN4CCC3CC4	NPDLTEZXGWRMLQ-IBGZPJMESA-N	No	3.5	294.173	0
102085391	Xylodiol			C20H34O2	CC1(CCCC2(C1CC(C34C2CC(CC3)C(C4)(C)O)O)C)C	PPCYCHWELKHFQG-SQYQGHBCSA-N	No	4.4	306.256	0
6435378	ILOPROST			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-SGSAMSKHSA-N	No	2.8	360.23	0
6434971	Pumiliotoxin A			C19H33NO2	CCC(C(=CCC(C)C=C1CC(C2CCCN2C1)(C)O)C)O	CUBVJLHFQCEJGM-BQAOJKSRSA-N	No	2.8	307.251	0
6437355	Pumiliotoxin B			C19H33NO3	CC(CC=C(C)C(C(C)O)O)C=C1CC(C2CCCN2C1)(C)O	WDSCDQQQRGGVPJ-AQABUGPSSA-N	No	1.6	323.246	0
24720972	Scopine hydrochloride			C8H14ClNO2	CN1C2CC(CC1C3C2O3)O.Cl	BBBRAOXIMQHVCR-QYRWGYAXSA-N	Yes	NA	191.071	0
4522873	benzothiazolium			C7H6NS+	C1=CC=C2C(=C1)[NH+]=CS2	IOJUPLGTWVMSFF-UHFFFAOYSA-O	No	2.6	136.022	1
11126541	77191-37-8			C6H9NO4	C1C(CN(C1=O)CC(=O)O)O	BMOXYLBGPIDAAN-UHFFFAOYSA-N	No	-1.6	159.053	0
14720269	RABEPRAZOLE SODIUM	"C07865;D00724"		C18H20N3NaO3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]	KRCQSTCYZUOBHN-UHFFFAOYSA-N	Yes	NA	381.112	0
151062	p-Benzoquinone imine			C6H5NO	C1=CC(=O)C=CC1=N	WELKBINNNXKQQS-UHFFFAOYSA-N	No	0.3	107.037	0
9915394	P1-Tri			C20H35NO16	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	QOITYCLKNIWNMP-JEUPZEFZSA-N	No	-6.9	545.196	0
9867477	Erinacine A		HMDB0040291	C25H36O6	CC(C)C1=C2C3=CC=C(CC(C3(CCC2(CC1)C)C)OC4C(C(C(CO4)O)O)O)C=O	LPPCHLAEVDUIIW-UHFFFAOYSA-N	No	2	432.251	0
11228966	1-Deoxyglucosone			C6H10O5	CC(=O)C(=O)C(C(CO)O)O	JPNOFZPGVHGIAU-INEUFUBQSA-N	No	-2.3	162.053	0
101960755	Pentosone			C15H14N2O3	C1=CC=C2C=C3C(=CC2=C1)N=CC(=N3)C(C(CO)O)O	SWUZFFFDFDBIRV-UHFFFAOYSA-N	No	0	270.1	0
193090	4-hydroxy-2-oxobutanal			C4H6O3	C(CO)C(=O)C=O	CUSSNCHZLYDUPJ-UHFFFAOYSA-N	No	-1.1	102.032	0
294642	3-Hydroxypyrazine-2-carboxamide			C5H5N3O2	C1=CN=C(C(=O)N1)C(=O)N	SZPBAPFUXAADQV-UHFFFAOYSA-N	No	-0.9	139.038	0
263094	33527-91-2			C12H30N4	CN(C)CCN(CCN(C)C)CCN(C)C	VMGSQCIDWAUGLQ-UHFFFAOYSA-N	No	0.4	230.247	0
10100752	Raloxifene 6-Glucuronide			C34H35NO10S	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C6=CC=C(C=C6)O	MZPMSLSINDGEPM-WKRHDJAJSA-N	No	2.3	649.198	0
26179	1-(2-Thienyl)-1-propanone		HMDB0033159	C7H8OS	CCC(=O)C1=CC=CS1	MFPZQZZWAMAHOY-UHFFFAOYSA-N	No	1.7	140.03	0
16132398	Oenothein B			C68H50O44	C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C95)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O	SHYSVHSGJVNSLX-MQPGLQCDSA-N	No	1.3	1570.167	0
23375400	39-O-Demethylsirolimus			C50H77NO13	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)O)O)C)C)O)OC)C)C)C)OC	RGRYVHKBWYXMGM-UYDOUHPGSA-N	No	5.5	899.539	0
16139713	UNII-ASS7B5VH92			C64H100N20O22	CCC(C)C(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(CO)C(=O)NC(CC3=CN=CN3)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)N4CCCC4C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)O)N	WMUIYURBHSELFV-NZODMTSUSA-N	No	-8.8	1500.732	0
46240797	UNII-03TW1410NL			C30H30ClFN2O3	CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)C(C2=CC=C(C=C2)Cl)C3=CNC4=C(C=C(C=C34)C)F	FYRJJCYFYLLOSC-LXFBAYGMSA-N	No	7	520.193	0
9895478	Gambogenic Acid			C38H46O8	CC(=CCCC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC34C5CC(C=C3C2=O)C(=O)C4(OC5(C)C)CC=C(C)C(=O)O)O)C)C	RCWNBHCZYXWDOV-XDXQBRSXSA-N	No	7.9	630.319	0
56654642	RG2833			C20H25N3O2	CC1=CC=C(C=C1)C(=O)NCCCCCC(=O)NC2=CC=CC=C2N	VOPDXHFYDJAYNS-UHFFFAOYSA-N	No	2.8	339.195	0
11198	Ethylamine hydrochloride			C2H8ClN	CCN.Cl	XWBDWHCCBGMXKG-UHFFFAOYSA-N	Yes	NA	81.035	0
10265117	2-(2,4-dihydroxyphenyl)-5,6-methylenedioxybenzofuran			C15H10O5	C1OC2=C(O1)C=C3C(=C2)C=C(O3)C4=C(C=C(C=C4)O)O	UACAJEAOMACMMU-UHFFFAOYSA-N	No	3.1	270.053	0
441767	Sophoranone	C08719		C30H36O4	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C	IORSRBKNYXPSDO-NDEPHWFRSA-N	No	8	460.261	0
69211190	BCX 4430			C11H16ClN5O3	C1=C(C2=C(N1)C(=NC=N2)N)C3C(C(C(N3)CO)O)O.Cl	PCCHVYNGFMEGIG-QPAIBFMUSA-N	Yes	NA	301.094	0
15730	4-OCTYLPHENOL	C14132		C14H22O	CCCCCCCCC1=CC=C(C=C1)O	NTDQQZYCCIDJRK-UHFFFAOYSA-N	No	5.3	206.167	0
13298374	Rubusoside			C32H50O13	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O	YWPVROCHNBYFTP-UHFFFAOYSA-N	No	0.4	642.325	0
76955631	SCHEMBL15921246			C21H27NO4S	CCCCCCCCC1=CC=C(C=C1)OCC(=O)C2=NC(=CS2)C(=O)OC	OUBSYDDAZYCDGZ-UHFFFAOYSA-N	No	6.9	389.166	0
625729	O-Desmethylverapamil (D-703)		HMDB0014246	C26H36N2O4	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)O)OC	WLKVZSXOMGNZLB-UHFFFAOYSA-N	No	3.5	440.268	0
73602827	THZ1			C31H28ClN7O2	CN(C)CC=CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl	OBJNFLYHUXWUPF-IZZDOVSWSA-N	No	4.8	565.199	0
49867929	BS-181			C22H32N6	CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NCCCCCCN	DNYBIOICMDTDAP-UHFFFAOYSA-N	No	4.1	380.269	0
11948307	ACS 15			C23H15Cl2NO2S3	C1=CC=C(C(=C1)CC(=O)OC2=CC=C(C=C2)C3=CC(=S)SS3)NC4=C(C=CC=C4Cl)Cl	BRDUXOHVEZVAHI-UHFFFAOYSA-N	No	6.9	502.964	0
10707388	257937-08-9			C10H13BrN2O2	CC(C)(C)OC(=O)NC1=C(C=NC=C1)Br	RPPLNTUECLIOOI-UHFFFAOYSA-N	No	2.1	272.016	0
5282483	FLUPENTIXOL DIHYDROCHLORIDE	D02236		C23H27Cl2F3N2OS	C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO.Cl.Cl	IOVDQEIIMOZNNA-MHKBYHAFSA-N	Yes	NA	506.117	0
126521	Icrf 198			C11H20N4O6	CC(CN(CC(=O)N)CC(=O)O)N(CC(=O)N)CC(=O)O	YXWHFCSUHVBWFG-UHFFFAOYSA-N	No	-6.7	304.138	0
3035572	CHEMBL93919			C15H15N3OS	CC1=C(N=CN1)CC2=NC(=CS2)C3=CC=CC=C3OC	NADMOKMSPBJASV-UHFFFAOYSA-N	No	3.1	285.094	0
163776	Ginkgolide J		HMDB0029605	C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	LMEHVEUFNRJAAV-UHFFFAOYSA-N	No	-0.4	424.137	0
16186350	CTCE-9908			C86H147N27O23	CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCNC(=N)N)C(=O)NCCCCC(C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CCCCN)N)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CCCCN)N	VUYRSKROGTWHDC-HZGLMRDYSA-N	No	-5.7	1926.116	0
9801294	Pitavastatin Lactone			C25H22FNO3	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC4CC(CC(=O)O4)O)C5=CC=C(C=C5)F	XJVKVAFYQRWVAJ-MCBHFWOFSA-N	No	4.3	403.158	0
9826264	platyphylloside			C25H32O9	C1=CC(=CC=C1CCC(CC(=O)CCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O	PVPDIJGSCANSAG-JSFAVJLPSA-N	No	1.2	476.205	0
6440857	Bacteriochlorophylls			C55H74MgN4O6	CCC1C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C(=O)C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2]	DSJXIQQMORJERS-JBRJOJLESA-M	Yes	NA	910.546	0
59461	INDOLE, 3-(4-(DIMETHYLAMINO)BUTYL)-1-PHENYL-			C20H24N2	CN(C)CCCCC1=CN(C2=CC=CC=C21)C3=CC=CC=C3	MJUQXFPJLRLHOL-UHFFFAOYSA-N	No	4.7	292.194	0
6440397	caftaric acid		HMDB0013680	C13H12O9	C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O	SWGKAHCIOQPKFW-JTNORFRNSA-N	No	0.1	312.048	0
68516365	Tenofovir Alafenamide fumarate			C25H33N6O9P	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OC3=CC=CC=C3.C(=CC(=O)O)C(=O)O	MEJAFWXKUKMUIR-FHPNUNMMSA-N	Yes	NA	592.205	0
54026825	glucoseamine			C6H13NO6	C(C1C(C(C(C(O1)(N)O)O)O)O)O	LCTORNIWLGOBPB-GASJEMHNSA-N	No	-3.6	195.074	0
5281343	5,7-Dihydroxychromone	C09001	HMDB0032950	C9H6O4	C1=COC2=CC(=CC(=C2C1=O)O)O	NYCXYKOXLNBYID-UHFFFAOYSA-N	No	1.4	178.027	0
5281678	Patuletin	C10118	HMDB0030802	C16H12O8	COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	JMIFIYIEXODVTO-UHFFFAOYSA-N	No	2.1	332.053	0
67749	Trifluoromethanesulfonic anhydride			C2F6O5S2	C(F)(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F	WJKHJLXJJJATHN-UHFFFAOYSA-N	No	1.6	281.909	0
37563	4-Methylbenzylidene camphor			C18H22O	CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C	HEOCBCNFKCOKBX-UHFFFAOYSA-N	No	4.5	254.167	0
7638	4-Benzyloxyphenol	"C14244;D05072"	HMDB0014738	C13H12O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)O	VYQNWZOUAUKGHI-UHFFFAOYSA-N	No	3.4	200.084	0
159881	Bandrowski's base			C18H18N6	C1=CC(=CC=C1N)N=C2C=C(C(=NC3=CC=C(C=C3)N)C=C2N)N	KKJZEUXMWDXPAU-UHFFFAOYSA-N	No	1.4	318.159	0
134716626	probe AP			C22H14FNO4S	CC(=O)OC1=CC=CC=C1C(=O)OC2=C(C=C(C=C2)F)C3=NC4=CC=CC=C4S3	TVZDIFFVBBTTIJ-UHFFFAOYSA-N	No	5.3	407.063	0
637213	rhapontin	C10288		C21H24O9	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	GKAJCVFOJGXVIA-DXKBKAGUSA-N	No	0.5	420.142	0
2455	btp2			C15H9F6N5OS	CC1=C(SN=N1)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F	XPRZIORDEVHURQ-UHFFFAOYSA-N	No	3.8	421.043	0
61657	2-Methyl-5-(methylthio)furan		HMDB0041566	C6H8OS	CC1=CC=C(O1)SC	RESBOJMQOGJOMW-UHFFFAOYSA-N	No	2.7	128.03	0
15551229	L-798,106			C27H22BrNO4S	COC1=C(C=C(C=C1)Br)S(=O)(=O)NC(=O)C=CC2=CC=CC=C2CC3=CC4=CC=CC=C4C=C3	ODTKFNUPVBULRJ-NTCAYCPXSA-N	No	6.6	535.045	0
16220076	UDP-GlcA			C15H19N2Na3O18P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC3C(C(C(C(O3)C(=O)[O-])O)O)O)O)O.[Na+].[Na+].[Na+]	XXXUNWUNTOMVIG-QWGSIYABSA-K	Yes	NA	645.98	0
19851629	benzoylphenylurea			C14H12N2O2	C1=CC=C(C=C1)C(=O)N(C2=CC=CC=C2)C(=O)N	XYFMGGWVGACNEC-UHFFFAOYSA-N	No	2.7	240.09	0
12443122	SUDACHITIN		HMDB0037335	C18H16O8	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC)O)OC)O	XRHHDQSPFPQKMS-UHFFFAOYSA-N	No	2.6	360.085	0
15489361	Br-C16-Px			C63H80BrNO15	CCCCCCCCCCCCCCC(C(=O)OC(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)C(=O)OC3CC4(C(C5C(C(CC6C5(CO6)OC(=O)C)O)(C(=O)C(C(=C3C)C4(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O)Br	CHFZHQXKAHDGGH-QWVDZBJRSA-N	No	11.1	1169.471	0
714079	MLS000045691			C11H21N5OS	CC(C)(C)NC(=O)CSC1=NN=NN1C(C)(C)C	ZBUXBTJXIPQCGO-UHFFFAOYSA-N	No	1.6	271.147	0
11387605	Bafetinib	D10202	HMDB0240206	C30H31F3N8O	CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCC(C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5	ZGBAJMQHJDFTQJ-DEOSSOPVSA-N	No	4.2	576.257	0
147157	6-Methoxyflavone			C16H12O3	COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3	XZQLSABETMKIGG-UHFFFAOYSA-N	No	3.9	252.079	0
81714	Ethenylsilane			C2H6Si	C=C[SiH3]	UKRDPEFKFJNXQM-UHFFFAOYSA-N	No	NA	58.024	0
8217	1-OCTADECENE			C18H36	CCCCCCCCCCCCCCCCC=C	CCCMONHAUSKTEQ-UHFFFAOYSA-N	No	10	252.282	0
138194	2-Methylbut-2-yl radical			C5H11	CC[C](C)C	CGERYHYIVJQVLJ-UHFFFAOYSA-N	No	2.6	71.086	0
6405	2-METHYL-2-BUTANOL	"D02931;C21401"	HMDB0033772	C5H12O	CCC(C)(C)O	MSXVEPNJUHWQHW-UHFFFAOYSA-N	No	0.9	88.089	0
18330	2,2'-Sulfinyldiethanol			C4H10O3S	C(CS(=O)CCO)O	XHKPPUVICXLDRJ-UHFFFAOYSA-N	No	-2.1	138.035	0
2356	vakerin			C14H16O9	COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O	YWJXCIXBAKGUKZ-UHFFFAOYSA-N	No	-1	328.079	0
24756910	CUDC-101			C24H26N4O4	COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCCCCCC(=O)NO	PLIVFNIUGLLCEK-UHFFFAOYSA-N	No	4	434.195	0
6426924	Eprinomectin B1a			C50H75NO14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C	ZKWQQXZUCOBISE-RRWHDBBXSA-N	No	3.8	913.519	0
5312691	2-Octadecynoic acid			C18H32O2	CCCCCCCCCCCCCCCC#CC(=O)O	WEAGGGHXTMXZQA-UHFFFAOYSA-N	No	8.3	280.24	0
10601542	7-O-succinyl macrolactin A			C28H38O8	CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)OC(=O)CCC(=O)O)O)O	QPJULYYJHQTWML-GIDLKBJSSA-N	No	4.5	502.257	0
6451096	Macrolactin-A			C24H34O5	CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)O	XXDIJWSZFWZBRM-QCEWEWFLSA-N	No	4.5	402.241	0
3630776	327093-42-5			C17H25N3	C1CCC2=NN=C(N2CC1)C34CC5CC(C3)CC(C5)C4	VFTQRHWULYJKCI-UHFFFAOYSA-N	No	3.4	271.205	0
231114	Norlapachol			C14H12O3	CC(=CC1=C(C2=CC=CC=C2C(=O)C1=O)O)C	JCBLOUSNKOCZTD-UHFFFAOYSA-N	No	2.5	228.079	0
10221	Phthiocol			C11H8O3	CC1=C(C2=CC=CC=C2C(=O)C1=O)O	BGVCGTNXEKDVCB-UHFFFAOYSA-N	No	1.2	188.047	0
135413554	Fenobam			C11H11ClN4O2	CN1CC(=O)NC1=NC(=O)NC2=CC(=CC=C2)Cl	DWPQODZAOSWNHB-UHFFFAOYSA-N	No	1.2	266.057	0
102588563	Smilaxchinoside A			C51H82O22	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(C(=CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O8)(C)O)C)C)CO)C)O)O)O	YIBMYBQVEAHLGN-CAUBZBBISA-N	No	-1.8	1046.53	0
102588565	Smilaxchinoside C			C45H72O18	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(C(=CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O7)(C)O)C)C)CO)O)O)O)O)O	YKLDMZKLOGKIBS-WEUXYAGPSA-N	No	-0.2	900.472	0
185748	2,4-Dibromo-1,1'-biphenyl			C12H8Br2	C1=CC=C(C=C1)C2=C(C=C(C=C2)Br)Br	BWVLLEHUUJBZMR-UHFFFAOYSA-N	No	5.3	311.897	0
71362095	UNII-820MIU27P6			C12H3Br7O	C1=CC(=C(C=C1Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br	YRNMIFAQDSUFTR-UHFFFAOYSA-N	No	8.3	721.441	0
16197725	Alicaforsen			C192H225N75O98P19S19-19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)([O-])OC3CC(OC3COP(=S)([O-])OC4CC(OC4COP(=S)([O-])OC5CC(OC5COP(=S)([O-])OC6CC(OC6COP(=S)([O-])OC7CC(OC7COP(=S)([O-])OC8CC(OC8COP(=S)([O-])OC9CC(OC9COP(=S)([O-])OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)O	ZMJWRJKGPUDEOX-LMXUULCNSA-A	No	-10.3	6346.47	-19
15664	5,5'-Dimethyl-2,2'-bipyridine	D10687		C12H12N2	CC1=CN=C(C=C1)C2=NC=C(C=C2)C	PTRATZCAGVBFIQ-UHFFFAOYSA-N	No	2.2	184.1	0
134827573	Pro-Asn-Leu-Pro-Asn-Tyr-Leu-Gly-Ile-Pro-Pro			C57H87N13O15	CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C5CCCN5	FUJVXOIJRIUZMP-AZXYTBIYSA-N	No	-2.2	1193.644	0
10628815	Timosaponin A3			C39H64O13	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1	MMTWXUQMLQGAPC-KQRWKONWSA-N	No	3.3	740.435	0
24868239	HS014			C71H94N20O17S2	CC(=O)NC1CSSCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCNC(=N)N)CC5=CNC6=CC=CC=C65)C(=O)N7CCCC7C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)N	BRGDPINZISNYJL-VMAVSDBDSA-N	No	-4.4	1562.655	0
9571107	Gemifloxacin	D08012	HMDB0015286	C18H20FN5O4	CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F	ZRCVYEYHRGVLOC-HYARGMPZSA-N	No	-0.7	389.15	0
48061	D 271			C24H29N3O3S2	CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3	SREYQHWWIMDPFO-UHFFFAOYSA-M	Yes	NA	471.165	0
129826781	sodium acetate sodium propionate			C5H8Na2O4	CCC(=O)[O-].CC(=O)[O-].[Na+].[Na+]	DYJFORDNTHQHON-UHFFFAOYSA-L	Yes	NA	178.022	0
75729	Tutin	C09570		C15H18O6	CC(=C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)O	CCAZWUJBLXKBAY-ULZPOIKGSA-N	No	-0.5	294.11	0
129696736	n-methyl-l-arginine acetate			C9H18N4O4	CC(=O)OOC(=O)C(CCCN(C)C(=N)N)N	OOUUDTNTZOVAQZ-ZETCQYMHSA-N	No	-0.9	246.133	0
10117987	Preladenant	D09717		C25H29N9O3	COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6	DTYWJKSSUANMHD-UHFFFAOYSA-N	No	1.9	503.239	0
104957	Chromium(III) chloride hexahydrate	D03479		Cl3CrH12O6	O.O.O.O.O.O.Cl[Cr](Cl)Cl	LJAOOBNHPFKCDR-UHFFFAOYSA-K	Yes	NA	264.91	0
6432906	Chromium nicotinate			C6H4CrNO2-	C1=CC(=CN=C1)C(=O)[O-].[Cr]	HPCCGRCEBFBZQP-UHFFFAOYSA-M	Yes	NA	173.965	-1
5497182	Clupanodonic acid	C16513	HMDB0006528	C22H34O2	CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O	YUFFSWGQGVEMMI-JLNKQSITSA-N	No	6.7	330.256	0
9707	2-FLUOROPHENOL			C6H5FO	C1=CC=C(C(=C1)O)F	HFHFGHLXUCOHLN-UHFFFAOYSA-N	No	1.7	112.032	0
12004089	SW-02			C20H25BrN2O5	CCOC(=O)CC1=C(N(C(=O)NC1C2=CC=C(C=C2)Br)CCCC(=O)OC)C	FPFYPCPDYJAEJM-UHFFFAOYSA-N	No	2.2	452.095	0
12338	1-Methoxybutane			C5H12O	CCCCOC	CXBDYQVECUFKRK-UHFFFAOYSA-N	No	1.7	88.089	0
129733642	glucose lactate pyruvate glutamate			C17H25NO16	CC(C(=O)OOC(=O)CCC(C(=O)OOC(=O)C(=O)C)(C1(C(C(C(C(O1)CO)O)O)O)O)N)O	SVVWSOYESXTRRA-VFFLWPJPSA-N	No	-2.9	499.117	0
60759	DIHYDREXIDINE			C17H17NO2	C1CC2=CC(=C(C=C2C3C1NCC4=CC=CC=C34)O)O	BGOQGUHWXBGXJW-UHFFFAOYSA-N	No	2.5	267.126	0
5311070	DIHYDREXIDINE			C17H17NO2	C1CC2=CC(=C(C=C2C3C1NCC4=CC=CC=C34)O)O	BGOQGUHWXBGXJW-YOEHRIQHSA-N	No	2.5	267.126	0
6023583	Pyrifenox	C18804		C14H12Cl2N2O	CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl	CKPCAYZTYMHQEX-JXAWBTAJSA-N	No	2.5	294.033	0
73456703	Ferroactinolite			Ca2Fe5H2O24Si8	[H+].[H+].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[Ca+2].[Ca+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]	JFXRITDJGBOATP-UHFFFAOYSA-P	Yes	NA	969.309	0
3935797	80459-15-0			C12H18N2O5S	CCCN(CCCS(=O)(=O)O)C1=CC(=C(C=C1)N=O)O	FNTOMPCYJCXKDL-UHFFFAOYSA-N	No	1.7	302.094	0
54278036	n-(3-chloro-2-hydroxypropyl)valine			C8H16ClNO3	CC(C)C(C(=O)O)NCC(CCl)O	ROURNSDBRYKIAJ-MLWJPKLSSA-N	No	-1.6	209.082	0
54486502	N-(2,3-Dihydroxypropyl)valine			C8H17NO4	CC(C)C(C(=O)O)NCC(CO)O	XSRKHYQASYXTMX-MLWJPKLSSA-N	No	-2.8	191.116	0
5281139	Glucorapiferin	C08425		C11H19NO10S2	C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O	MYHSVHWQEVDFQT-ILPXZUKPSA-N	No	-1.9	389.045	0
656539	Glucoerucin	C08409		C12H23NO9S3	CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	GKUMMDFLKGFCKH-URYVQPGZSA-N	No	-0.5	421.053	0
61534	NICKEL HYDROXIDE			H2NiO2	[OH-].[OH-].[Ni+2]	BFDHFSHZJLFAMC-UHFFFAOYSA-L	Yes	NA	91.941	0
73174	Dehydrocostus lactone	C09387		C15H18O2	C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C	NETSQGRTUNRXEO-XUXIUFHCSA-N	No	2.6	230.131	0
3802528	PROTOPORPHYRIN IX CONTAINING ZN			C34H32N4O4Zn	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Zn+2]	FUTVBRXUIKZACV-UHFFFAOYSA-L	Yes	NA	624.171	0
3804841	ethylsulfate			C2H5O4S-	CCOS(=O)(=O)[O-]	KIWBPDUYBMNFTB-UHFFFAOYSA-M	No	-0.6	124.991	-1
25115136	PDE-423			C22H20F2N2O4	C1CC1COC2=C(C=CC(=C2)CN3C=CC(=N3)C4=CC(=CC=C4)C(=O)O)OC(F)F	MAIAKJXLPQOWFY-UHFFFAOYSA-N	No	4.7	414.139	0
180496	Noopept			C17H22N2O4	CCOC(=O)CNC(=O)C1CCCN1C(=O)CC2=CC=CC=C2	PJNSMUBMSNAEEN-AWEZNQCLSA-N	No	1.5	318.158	0
10851044	Glycine, N-[1-(phenylacetyl)-L-prolyl]-			C15H18N2O4	C1CC(N(C1)C(=O)CC2=CC=CC=C2)C(=O)NCC(=O)O	TXYISIQQFOLDJY-LBPRGKRZSA-N	No	0.8	290.127	0
267891	Usaramine			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-UHFFFAOYSA-N	No	0.6	351.168	0
137551	1-Phenylethyl radical			C8H9	C[CH]C1=CC=CC=C1	OGOPVNZBIWLOIJ-UHFFFAOYSA-N	No	3.1	105.07	0
14549035	2-aminoethyl carbamate			C3H8N2O2	C(COC(=O)N)N	ZYFTZMADDQMCNB-UHFFFAOYSA-N	No	-1.4	104.059	0
21431789	carbamate hydrochloride			CH4ClNO2	C(=O)(N)O.Cl	XNRHTMDHGDWBGP-UHFFFAOYSA-N	Yes	NA	96.993	0
11266244	WS 12			C18H27NO2	CC1CCC(C(C1)C(=O)NC2=CC=C(C=C2)OC)C(C)C	HNSGVPAAXJJOPQ-XOKHGSTOSA-N	No	4.6	289.204	0
131560	Remifentanil Acid			C19H26N2O5	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)O)C(=O)OC	GFJKFSFFMHOISI-UHFFFAOYSA-N	No	-0.7	362.184	0
23736	Dimethylpropiothetin	C04022		C5H10O2S	C[S+](C)CCC(=O)[O-]	DFPOZTRSOAQFIK-UHFFFAOYSA-N	No	1	134.04	0
27433	Of 2528			C23H31ClN2O	CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CC4CCC[NH+]5C4CCCC5.[Cl-]	PGZPHWBBIVGLGA-UHFFFAOYSA-N	Yes	NA	386.212	0
129651106	potassium adenosine triphosphate			C10H12K4N5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[K+].[K+].[K+].[K+]	PFPGMFFYYMIGGO-KWIZKVQNSA-J	Yes	NA	658.819	0
126274	Meisoindigo			C17H12N2O2	CN1C2=CC=CC=C2C(=C1O)C3=C4C=CC=CC4=NC3=O	XZYXCQXTKOYHGK-UHFFFAOYSA-N	No	2.6	276.09	0
71721558	CHEMBL3622375			C21H18N6O3S	C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(S2)C3=CN(N=N3)CCC4=CC(=CC=C4)[N+](=O)[O-]	AXAUXMXVFLCQQK-UHFFFAOYSA-N	No	3.3	434.116	0
56927659	MK-4256			C27H23FN8O	CC1=NC(=NO1)C2(C3=C(CC(N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CN(N=C7)C	NTIFDLOQPKMIJK-AJTFRIOCSA-N	No	3.1	494.198	0
15270795	N1,N10-Bis(p-coumaroyl)spermidine	C21169	HMDB0033469	C25H31N3O4	C1=CC(=CC=C1C=CC(=O)NCCCCNCCCNC(=O)C=CC2=CC=C(C=C2)O)O	QYBCBMVQSCJMSA-VOMDNODZSA-N	No	3	437.231	0
10169427	Rubiscolin-6			C39H54N6O10	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N	WNALJHAPDVEDJB-JNRWAQIZSA-N	No	-0.8	766.39	0
129846570	phospho-ibuprofen			C13H17O4P	CC(C)CC1=CC=C(C=C1)C(C)(C(=O)O)P(=O)=O	ZXIUZHKMKUFJIG-UHFFFAOYSA-N	No	1.9	268.086	0
10248	Elemicin	C10451	HMDB0033778	C12H16O3	COC1=CC(=CC(=C1OC)OC)CC=C	BPLQKQKXWHCZSS-UHFFFAOYSA-N	No	2.5	208.11	0
5280457	Pinosylvin	C01745		C14H12O2	C1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O	YCVPRTHEGLPYPB-VOTSOKGWSA-N	No	3.5	212.084	0
129856587	6-quinolinediamine trihydrochloride			C9H14Cl3N3	C1=CC2=C(C=CC(=C2)N)N=C1.N.Cl.Cl.Cl	XYUDCBLWOOINJC-UHFFFAOYSA-N	Yes	NA	269.025	0
504670	CFTR(inh)-172			C18H10F3NO3S2	C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)F	JIMHYXZZCWVCMI-UHFFFAOYSA-N	No	4.9	409.005	0
9802788	Tocol acetate			C28H46O3	CC(C)CCCC(C)CCCC(C)CCCC1(CCC2=C(O1)C=CC(=C2)OC(=O)C)C	CBUJHSGSOYAVJD-UHFFFAOYSA-N	No	9.7	430.345	0
76486	Octadecyltrimethoxysilane			C21H46O3Si	CCCCCCCCCCCCCCCCCC[Si](OC)(OC)OC	SLYCYWCVSGPDFR-UHFFFAOYSA-N	No	NA	374.322	0
5321487	Squamosamide			C26H27NO7	COC1=CC(=CC(=C1O)OC)C(=CC2=CC(=C(C=C2)O)OC)C(=O)NCCC3=CC=C(C=C3)O	VEUGFVRUMOLGFJ-UDWIEESQSA-N	No	4.1	465.179	0
153997	167465-36-3	D06387		C32H34Cl3F2N3O2	C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5C6C(C6(F)F)C7=CC=CC=C47.Cl.Cl.Cl	ZPFVQKPWGDRLHL-ZLYBXYBFSA-N	Yes	NA	635.168	0
155094	6-Prenylnaringenin	C09832		C20H20O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)O)C	YHWNASRGLKJRJJ-KRWDZBQOSA-N	No	4.3	340.131	0
168292	Indium acetate			C6H9InO6	CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[In+3]	VBXWCGWXDOBUQZ-UHFFFAOYSA-K	Yes	NA	291.944	0
46173859	Ophiopogonin D	C17042		C44H70O16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	FHKHGNFKBPFJCB-LYLKFOBISA-N	No	1	854.466	0
127676	Estrone 3-O-Sulfamate			C18H23NO4S	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)N	RVKFQAJIXCZXQY-CBZIJGRNSA-N	No	2.4	349.135	0
9859866	Coumate			C10H9NO5S	CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)N	UFGBGFMPBMEVMI-UHFFFAOYSA-N	No	1.1	255.02	0
24844	Cal Plus	D02256		CaCl2H4O2	O.O.[Cl-].[Cl-].[Ca+2]	LLSDKQJKOVVTOJ-UHFFFAOYSA-L	Yes	NA	145.921	0
11670435	ABT-384			C25H34F3N5O2	CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)N)N4CCN(CC4)C5=NC=C(C=C5)C(F)(F)F	CLHMYBJIOZXCEX-UHFFFAOYSA-N	No	2.6	493.266	0
6918284	Labradimil			C49H75N15O12S	COC1=CC=C(C=C1)CC(CNC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)O	IDXCXSCCZNCXCL-XMADEQCMSA-N	No	-5.8	1097.544	0
442679	Eugeniin	C10224		C41H30O26	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O	JCGHAEBIBSEQAD-UUUCSUBKSA-N	No	2.4	938.103	0
442685	Isoterchebin	C10232		C41H30O27	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O1)O)O	QFJVFTCFAZSXCY-KUZSCSPXSA-N	No	-0.3	954.097	0
10702483	4-(4-Fluorophenyl)-1H-1,2,4-triazol-5(4H)-one			C8H6FN3O	C1=CC(=CC=C1N2C=NNC2=O)F	JHPNUFYUIFSEPU-UHFFFAOYSA-N	No	1	179.049	0
10126189	Sepantronium			C20H19N4O3+	CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4	OTSOOHRUMBRSHZ-UHFFFAOYSA-N	No	1.4	363.146	1
68647	ONDANSETRON HYDROCHLORIDE			C18H20ClN3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C.Cl	MKBLHFILKIKSQM-UHFFFAOYSA-N	Yes	NA	329.129	0
82938	Tungsten disulfide			S2W	S=[W]=S	ITRNXVSDJBHYNJ-UHFFFAOYSA-N	No	NA	247.895	0
10245972	Zuretinol acetate		HMDB0035185	C22H32O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C	QGNJRVVDBSJHIZ-AQDFTDIISA-N	No	6.3	328.24	0
10885340	Isosilybin B			C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	FDQAOULAVFHKBX-WAABAYLZSA-N	No	2.4	482.121	0
3082765	Dehydromiltirone			C19H20O2	CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O	FQRLDPKLRMEKLQ-UHFFFAOYSA-N	No	4.6	280.146	0
5321622	Tanshinol A			C18H12O4	CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CC=C4CO	RVBZKTGBLGUYDC-UHFFFAOYSA-N	No	2.4	292.074	0
8635	METHYL ANTHRANILATE	C20634	HMDB0029703	C8H9NO2	COC(=O)C1=CC=CC=C1N	VAMXMNNIEUEQDV-UHFFFAOYSA-N	No	1.9	151.063	0
11237762	LENVATINIB MESYLATE	D09920		C22H23ClN4O7S	COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl.CS(=O)(=O)O	HWLFIUUAYLEFCT-UHFFFAOYSA-N	Yes	NA	522.098	0
10974362	26-Deoxyactein			C37H56O10	CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	GCMGJWLOGKSUGX-RBKCHLQLSA-N	No	3.9	660.387	0
15541911	Cimicifugoside M			C35H56O9	CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O	BTPYUWOBZFGKAI-BKJHYQRZSA-N	No	3.7	620.392	0
462464	Terezine A			C15H18N2O3	CC(C)C1=NC(=C(NC1=O)C(C2=CC=CC=C2)O)OC	PDTASUAKSIEHPZ-CYBMUJFWSA-N	No	1.3	274.132	0
131698387	PKM2 inhibitor			C18H19NO2S2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CSC(=S)N3CCCCC3	STAFOGVMELKGRI-UHFFFAOYSA-N	No	3.5	345.086	0
68119	Furil			C10H6O4	C1=COC(=C1)C(=O)C(=O)C2=CC=CO2	SXPUVBFQXJHYNS-UHFFFAOYSA-N	No	1.2	190.027	0
92340	Ordram sulfoxide			C9H17NO2S	CCS(=O)C(=O)N1CCCCCC1	AQZLABPGWGSAER-UHFFFAOYSA-N	No	0.8	203.098	0
12912318	Ginsenoside RG2		HMDB0035395	C42H72O13	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O	AGBCLJAHARWNLA-UHFFFAOYSA-N	No	3.2	784.497	0
71306914	Timosaponin A-III			C39H64O13	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1	MMTWXUQMLQGAPC-HRSJJQGESA-N	No	3.3	740.435	0
5381207	Bonqkrekic acid			C28H38O7	CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O	SHCXABJSXUACKU-FKGXVRENSA-N	No	5.7	486.262	0
91695	Fenpropimorph		HMDB0037270	C20H33NO	CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C	RYAUSSKQMZRMAI-UHFFFAOYSA-N	No	5.2	303.256	0
11527661	INCB 3284			C26H31F3N4O4	COC1=NC=C(C=C1)C2(CCC(CC2)N3CCC(C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O	NXZNYBUBXWWKCP-JMOWIOHXSA-N	No	2.8	520.23	0
11679268	INCB 3284 dimesylate			C28H39F3N4O10S2	COC1=NC=C(C=C1)C2(CCC(CC2)N3CCC(C3)NC(=O)CNC(=O)C4=CC(=CC=C4)C(F)(F)F)O.CS(=O)(=O)O.CS(=O)(=O)O	PNPNUHKICDECDH-SEBNIYPMSA-N	Yes	NA	712.206	0
56972238	C 021 dihydrochloride			C27H43Cl2N5O2	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCCC4)NC5CCCCCC5)OC.Cl.Cl	GKJKNYQUFAPLOQ-UHFFFAOYSA-N	Yes	NA	539.279	0
23716278	2,2-Di-n-propylacetic acid lithium salt			C8H15LiO2	[Li+].CCCC(CCC)C(=O)[O-]	CWFAFDCTBAYTFA-UHFFFAOYSA-M	Yes	NA	150.123	0
135398624	GDP-glucose			C16H23N5O16P2-2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N	MVMSCBBUIHUTGJ-LRJDVEEWSA-L	No	-6.4	603.062	-2
6438361	Gts-21			C19H22Cl2N2O2	COC1=CC(=C(C=C1)C=C2CCCN=C2C3=CN=CC=C3)OC.Cl.Cl	BXKYFUGAAFLYJL-BXGYHSFXSA-N	Yes	NA	380.106	0
92319	40817-08-1			C18H19N	CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N	HHPCNRKYVYWYAU-UHFFFAOYSA-N	No	5.4	249.152	0
515709	phenylalanyltyrosine			C18H20N2O4	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N	FSXRLASFHBWESK-HOTGVXAUSA-N	No	-1.7	328.142	0
44181	Zinc cadmium sulfide			CdS2Zn	[S-2].[S-2].[Zn+2].[Cd+2]	UQMZPFKLYHOJDL-UHFFFAOYSA-N	Yes	NA	241.777	0
5889042	Isobavachromene			C20H18O4	CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C	IQHPDUUSMBMDGN-WEVVVXLNSA-N	No	4.5	322.121	0
5282361	4-Hydroxychalcone	C14231	"HMDB0135602;HMDB0141386"	C15H12O2	C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)O	PWWCDTYUYPOAIU-DHZHZOJOSA-N	No	2.7	224.084	0
102224073	2-(4-Ethynylphenyl)-4,5-diphenyl-1H-imidazole			C23H16N2	C#CC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4	HXJDQWQDDUOFTF-UHFFFAOYSA-N	No	5.3	320.131	0
10232	2,4,5-Triphenylimidazole			C21H16N2	C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=CC=C3)C4=CC=CC=C4	RNIPJYFZGXJSDD-UHFFFAOYSA-N	No	5	296.131	0
11377023	Albitiazolium			C24H42N2O2S2+2	CC1=C(SC=[N+]1CCCCCCCCCCCC[N+]2=CSC(=C2C)CCO)CCO	UZPXHZIQHWKNPF-UHFFFAOYSA-N	No	6.5	454.269	2
11252198	Piperazine-1-sulfonamide			C4H11N3O2S	C1CN(CCN1)S(=O)(=O)N	DWXLVZSMXXCSMJ-UHFFFAOYSA-N	No	-1.8	165.057	0
3035850	2-Cl-IB-Meca	D11128		C18H18ClIN6O4	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)O)O	IPSYPUKKXMNCNQ-PFHKOEEOSA-N	No	1.9	544.012	0
5311192	IRL-2500			C36H35N3O4	CC1=CC(=CC(=C1)C(=O)N(C)C(CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)C	UZDORQWMYRRLQV-JHOUSYSJSA-N	No	5.9	573.263	0
11137276	FLUOSILICIC ACID			F6H2Si	F.F.F[Si](F)(F)F	ZEFWRWWINDLIIV-UHFFFAOYSA-N	Yes	NA	143.983	0
24841	Hydriodic acid	C05590	HMDB0059634	HI	I	XMBWDFGMSWQBCA-UHFFFAOYSA-N	No	0.9	127.912	0
91247932	913253-56-2			C12H20N6O3S	CN(C)CCNS(=O)(=O)C1=CC=C(C2=NON=C12)NCCN	QKTBJERNSIEPPM-UHFFFAOYSA-N	No	-0.8	328.132	0
71749220	UNII-TZ7M0WMW21			C14H20N2O2	C1CNCCC1N(C2=CC=CC=C2)C(=O)CCO	ODJQWAPHOXFBAG-UHFFFAOYSA-N	No	0.7	248.152	0
11673085	Lorcaserin hydrochloride	D06613		C11H15Cl2N	CC1CNCCC2=C1C=C(C=C2)Cl.Cl	ITIHHRMYZPNGRC-QRPNPIFTSA-N	Yes	NA	231.058	0
441667	KUROMANIN	C08604	HMDB0030684	C21H21O11+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	RKWHWFONKJEUEF-GQUPQBGVSA-O	No	NA	449.108	1
16061121	11,12-DiHETE			C20H32O4	CCC=CCC=CCC(C(CC=CCC=CCCCC(=O)O)O)O	DNPZYIPMAWRQQE-BVILWSOJSA-N	No	3.7	336.23	0
44232545	Rivipansel sodium			C58H70N6Na4O31S3	CC1C(C(C(C(O1)OC2C(CC(CC2OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)[O-])OC(=O)C5=CC=CC=C5)C(=O)NCCNC(=O)COCCOCC(=O)NC6=C7C(=CC(=C6)S(=O)(=O)[O-])C=C(C=C7S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C8=CC(=O)NC(=O)N8)O)O)O.[Na+].[Na+].[Na+].[Na+]	QQDCIMVGFXSAJH-DJFGCAFRSA-J	Yes	NA	1534.284	0
9547261	UNII-2900I92Z36			C28H44O3	CC(C)C(C)(C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	ODZFJAXAEXQSKL-WRJREGAQSA-N	No	5.1	428.329	0
3026182	AC1MHGTW			C16H27ClN2O2	CCCCOC1=CC=CC(=C1)NC(=O)CN(CC)CC.Cl	BYOUOYQRGMJYIK-UHFFFAOYSA-N	Yes	NA	314.176	0
168100	23356-91-4			C5H14ClNS2	C(CC(CS)N)CS.Cl	GOVZCYBMQXNFOL-JEDNCBNOSA-N	Yes	NA	187.026	0
442175	Canin	C09354		C15H18O5	CC1(CCC2C(C3C14C(O4)C5C3(O5)C)OC(=O)C2=C)O	KXLUWEYBZBGJRZ-POEOZHCLSA-N	No	0.2	278.115	0
24798764	VX-222	D10425		C25H35NO4S	CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O	WPMJNLCLKAKMLA-UHFFFAOYSA-N	No	5.9	445.229	0
25210792	ASP-9521			C19H26N2O3	CC(C)(CC1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)OC)O	OXSCPDKUZWPWFR-UHFFFAOYSA-N	No	2.8	330.194	0
94339	7384-98-7			C19H36O4	CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC	OVYMWJFNQQOJBU-UHFFFAOYSA-N	No	6.4	328.261	0
3093	dioctanoylglycol			C18H34O4	CCCCCCCC(=O)OCCOC(=O)CCCCCCC	HTNFLUQQANUSLR-UHFFFAOYSA-N	No	6	314.246	0
6475228	C24 GlcCer			C48H93NO8	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O	POQRWMRXUOPCLD-GZXCKHLVSA-N	No	15.6	811.69	0
31204	122-19-0			C27H50ClN	CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]	SFVFIFLLYFPGHH-UHFFFAOYSA-M	Yes	NA	423.363	0
165985	12024-24-7			Ga2Se3	[Ga+3].[Ga+3].[Se-2].[Se-2].[Se-2]	ZZEMEJKDTZOXOI-UHFFFAOYSA-N	Yes	NA	377.601	0
1719	(4-carbamimidoylphenyl)methanesulfonyl fluoride			C8H9FN2O2S	C1=CC(=CC=C1CS(=O)(=O)F)C(=N)N	PMHUSCHKTSTQEP-UHFFFAOYSA-N	No	0.6	216.037	0
22420	Cyclophosphamide monohydrate	"C06933;D00287"		C7H17Cl2N2O3P	C1CNP(=O)(OC1)N(CCCl)CCCl.O	PWOQRKCAHTVFLB-UHFFFAOYSA-N	Yes	NA	278.035	0
24794416	Q-VD-OPh			C26H25F2N3O6	CC(C)C(C(=O)NC(CC(=O)O)C(=O)COC1=C(C=CC=C1F)F)NC(=O)C2=NC3=CC=CC=C3C=C2	OOBJCYKITXPCNS-REWPJTCUSA-N	No	3.7	513.171	0
11253490	Dutogliptin	D09333		C10H20BN3O3	B(C1CCCN1C(=O)CNC2CCNC2)(O)O	DVJAMEIQRSHVKC-BDAKNGLRSA-N	No	NA	241.16	0
10465484	101328-85-2		HMDB0060860	C11H13N3O	CC1CC(=O)NN=C1C2=CC=C(C=C2)N	GDMRFHZLKNYRRO-SSDOTTSWSA-N	No	0.8	203.106	0
285542	2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde			C11H12O5	COC1=CC(=CC(=C1OC)OC)C(=O)C=O	OWONHIWZFXFPFS-UHFFFAOYSA-N	No	1.2	224.068	0
91666371	glucaro-1,4-lactone			C6H7O7-	C1(C(C(=O)OC1C(C(=O)[O-])O)O)O	XECPAIJNBXCOBO-YDQMYBSPSA-M	No	-1.1	191.019	-1
51003467	CHEMBL1795711			C27H29IN2O4	C1CC1CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)NC(=O)C7=CC(=CC=C7)I	FGAFDGWRFOJPRY-XGTKUTNFSA-N	No	1.9	572.117	0
174003	Pinoresinol diglucoside			C32H42O16	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)OC6C(C(C(C(O6)CO)O)O)O	ZJSJQWDXAYNLNS-FUPWJLLWSA-N	No	-1.3	682.247	0
46861578	GTX-758			C19H13F2NO3	C1=CC(=CC=C1N(C2=CC=C(C=C2)F)C(=O)C3=CC(=C(C=C3)O)F)O	FBCQEUMZZNVQKD-UHFFFAOYSA-N	No	4	341.086	0
16197279	GAP31			C259H408N70O84	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC4=CN=CN4)C(=O)NCC(=O)NC(C(C)CC)C(=O)N5CCCC5C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)N6CCCC6C(=O)NCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC7=CC=CC=C7)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NCC(=O)O)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC9=CC=CC=C9)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)CN	XZUIIFPVEPUATO-QXZMDWRJSA-N	No	-29.8	5844.987	0
6716	Visnagin	C09049		C13H10O4	CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3	NZVQLVGOZRELTG-UHFFFAOYSA-N	No	2.3	230.058	0
12309443	Trametenolic acid		HMDB0035511	C30H48O3	CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C	NBSBUIQBEPROBM-GIICLEHTSA-N	No	7.5	456.36	0
58282870	MK-8353			C37H41N9O3S	CC(C)OC1=NC=C(C=C1)C2=NNC3=C2C=C(C=C3)NC(=O)C4(CCN(C4)CC(=O)N5CCC(=CC5)C6=CC=C(C=C6)C7=NN(C=N7)C)SC	KPQQGHGDBBJGFA-QNGWXLTQSA-N	No	4.3	691.305	0
16217324	MFCD00171662			In2O5Sn	O=[In]O[In]=O.O=[Sn]=O	LNNWKAUHKIHCKO-UHFFFAOYSA-N	Yes	NA	429.685	0
22644325	11-CYANOUNDECYLTRIMETHOXYSILANE			C15H31NO3Si	CO[Si](CCCCCCCCCCCC#N)(OC)OC	SFTBFZCLFNNXEU-UHFFFAOYSA-N	No	NA	301.207	0
16130243	SPC3			C261H403N87O57	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCCCCC(C(=O)NCCCCC(C(=O)NCCCCC(C(=O)NCCC(=O)O)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C3CCCN3C(=O)CN)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C5CCCN5C(=O)CN)NC(=O)C(CCCCNC(=O)C(CC6=CC=CC=C6)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C7CCCN7C(=O)CN)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C9CCCN9C(=O)CN)NC(=O)C(CCCCNC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C1CCCN1C(=O)CN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C1CCCN1C(=O)CN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C1CCCN1C(=O)CN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C1CCCN1C(=O)CN	SDVOJIRXJLEGCY-ZFRLFKIJSA-N	No	-16.9	5670.138	0
22114514	glyoxal methylglyoxal			C5H6O4	CC(=O)C=O.C(=O)C=O	RAGHYEDMWUCFQM-UHFFFAOYSA-N	Yes	NA	130.027	0
13533	2,3,4-TRIMETHYLHEXANE		HMDB0030302	C9H20	CCC(C)C(C)C(C)C	RUTNOQHQISEBGT-UHFFFAOYSA-N	No	4.2	128.157	0
123385	2,4-Dimethyl-1-heptene			C9H18	CCCC(C)CC(=C)C	CZGAOHSMVSIJJZ-UHFFFAOYSA-N	No	4.4	126.141	0
54164696	methoxy-2-naphthylacetic acid			C13H12O3	COC(C1=CC2=CC=CC=C2C=C1)C(=O)O	OQVFHDWREDKUCW-UHFFFAOYSA-N	No	2.6	216.079	0
182976	Vatinoxan hydrochloride			C20H27ClN4O4S	CS(=O)(=O)NCCN1C(=O)NCC12CCN3CCC4=C(C3C2)OC5=CC=CC=C45.Cl	UTMOWVIYZQWJHT-VASSOYJASA-N	Yes	NA	454.144	0
42613186	Plazomicin	D10151		C25H48N6O10	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNCCO)N)N)NC(=O)C(CCN)O)O	IYDYFVUFSPQPPV-PEXOCOHZSA-N	No	-6.2	592.343	0
5322089	GOB C			C20H22O8	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O	RUOKEYJFAJITAG-CUYWLFDKSA-N	No	1.7	390.131	0
71462653	Nexturastat A			C19H23N3O3	CCCCN(CC1=CC=C(C=C1)C(=O)NO)C(=O)NC2=CC=CC=C2	JZWXMCPARMXZQV-UHFFFAOYSA-N	No	2.6	341.174	0
135409435	UNII-227AL47VGS			C11H15N5O3	C1C(C1(CN2C=NC3=C2N=C(NC3=O)N)CO)CO	JLYSZBQNRJVPEP-KGFZYKRKSA-N	No	-2.1	265.117	0
71487024	CHEMBL3782063			C22H26N2O3	CCC1=NC(=CO1)C2=CC=C(C=C2)C3=CC=C(C=C3)CCC(CO)(CO)N	ZCKUKNLXYYMSBU-UHFFFAOYSA-N	No	2.7	366.194	0
57519700	JTK-853			C28H23F7N6O4S2	C1CC1C2=NC=C3C(=N2)N=C(S3)N4CCN(C(C4)C(=O)NCC5=CC(=C(C=C5)OC(F)(F)F)F)S(=O)(=O)C6=CC=C(C=C6)C(F)(F)F	JQLOVYLALGSISI-HXUWFJFHSA-N	No	5.7	704.111	0
67041274	AZD7594			C32H32F2N4O6	CC(C(C1=CC2=C(C=C1)OCCO2)OC3=CC4=C(C=C3)N(N=C4)C5=CC=CC(=C5)C(=O)NC6CCOC6)NC(=O)C(C)(F)F	ZZWJKLGCDHYVMB-BWGXUDETSA-N	No	4.6	606.229	0
968688	UNII-U7IAB3Z3V4			C22H28N2O2	COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3	SADNVKRDSWWFTK-UHFFFAOYSA-N	No	3.5	352.215	0
457786	Palladium complex			C4H12ClN2PdS2+	C(CSSCCN)N.[Cl-].[Pd+2]	ZWRMSOMIVOVMQX-UHFFFAOYSA-M	Yes	NA	292.917	1
165537	Deltaline			C27H41NO8	CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C	DTTPWCNKTMQMTE-UHFFFAOYSA-N	No	0.6	507.283	0
12137734	Tenacigenin B			C21H32O5	CC(=O)C1CCC23C1(C(C(C4C2(O3)CCC5C4(CCC(C5)O)C)O)O)C	FWXVLSDGEDMLQU-APDNMBNPSA-N	No	0.9	364.225	0
2734378	1692-25-7			C5H6BNO2	B(C1=CN=CC=C1)(O)O	ABMYEXAYWZJVOV-UHFFFAOYSA-N	No	NA	123.049	0
9815514	cotinine N-oxide		HMDB0001411	C10H12N2O2	CN1C(CCC1=O)C2=C[N+](=CC=C2)[O-]	CIPULDKLIIVIER-VIFPVBQESA-N	No	-1.3	192.09	0
20848956	3-HYDROXYTETRADECANEDIOIC ACID		HMDB0000394	C14H26O5	C(CCCCCC(=O)O)CCCCC(CC(=O)O)O	CEDZIURHISELSQ-UHFFFAOYSA-N	No	2.9	274.178	0
7408480	cyclo(Glu-Glu)			C10H12N2O6-2	C(CC(=O)[O-])C1C(=O)NC(C(=O)N1)CCC(=O)[O-]	NDCKGUDRHBPJAQ-WDSKDSINSA-L	No	-0.2	256.07	-2
108214	5-Acetylamino-6-formylamino-3-methyluracil	C16365	HMDB0011105	C8H10N4O4	CC(=O)NC1=C(NC(=O)N(C1=O)C)NC=O	RDZNZFGKEVDNPK-UHFFFAOYSA-N	No	-2	226.07	0
11954195	Taurohyocholate	C15516		C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	XSOLDPYUICCHJX-QZEPYOAJSA-N	No	2.6	515.292	0
14475583	Tyrosyltryptophan		HMDB0029116	C20H21N3O4	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N	BMPPMAOOKQJYIP-UHFFFAOYSA-N	No	-1.1	367.153	0
3100	diphenhydramine	"C06960;D00300"	HMDB0001927	C17H21NO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	No	3.3	255.162	0
4763	phenobarbital	"C07434;D00506"	HMDB0015305	C12H12N2O3	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2	DDBREPKUVSBGFI-UHFFFAOYSA-N	No	1.5	232.085	0
65254	GEK dipeptide		HMDB0029154	C11H21N3O5	C(CCN)CC(C(=O)O)NC(=O)CCC(C(=O)O)N	LNLLNTMHVMIMOG-YUMQZZPRSA-N	No	-6.3	275.148	0
334517	Val-Ala		HMDB0029120	C8H16N2O3	CC(C)C(C(=O)NC(C)C(=O)O)N	HSRXSKHRSXRCFC-UHFFFAOYSA-N	No	-3.8	188.116	0
83126	3,7-Dimethyluric acid	C16360	HMDB0001982	C7H8N4O3	CN1C2=C(NC1=O)N(C(=O)NC2=O)C	HMLZLHKHNBLLJD-UHFFFAOYSA-N	No	-1.3	196.06	0
150903	Phenylalanylarginine			C15H23N5O3	C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N	OZILORBBPKKGRI-RYUDHWBXSA-N	No	-3.7	321.18	0
3676	lidocaine	"C07073;D00358"	HMDB0014426	C14H22N2O	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	NNJVILVZKWQKPM-UHFFFAOYSA-N	No	2.3	234.173	0
3001055	ranitidine	D00422	HMDB0001930	C13H22N4O3S	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C	VMXUWOKSQNHOCA-UKTHLTGXSA-N	No	0.3	314.141	0
1983	acetaminophen	"C06804;D00217"	HMDB0001859	C8H9NO2	CC(=O)NC1=CC=C(C=C1)O	RZVAJINKPMORJF-UHFFFAOYSA-N	No	0.5	151.063	0
18218220	Ile-Thr		HMDB0028917	C10H20N2O4	CCC(C)C(C(=O)NC(C(C)O)C(=O)O)N	DRCKHKZYDLJYFQ-UHFFFAOYSA-N	No	-3.3	232.142	0
5488196	Phe-ala			C12H16N2O3	CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N	MIDZLCFIAINOQN-WPRPVWTQSA-N	No	-2.9	236.116	0
9834371	H-THR-PRO-OH			C9H16N2O4	CC(C(C(=O)N1CCCC1C(=O)O)N)O	QOLYAJSZHIJCTO-VQVTYTSYSA-N	No	-3.3	216.111	0
333293	Cys-Gly, oxidized			C10H18N4O6S2	C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N	KDJVKDYFFTWHBO-UHFFFAOYSA-N	No	-7.6	354.067	0
333445	arginylleucine		HMDB0028713	C12H25N5O3	CC(C)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N	WYBVBIHNJWOLCJ-UHFFFAOYSA-N	No	-4	287.196	0
13879965	isoleucylisoleucine		HMDB0028910	C12H24N2O3	CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)N	BCVIOZZGJNOEQS-UHFFFAOYSA-N	No	-1.8	244.179	0
107722	7alpha-Hydroxycholesterol	C03594		C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	OYXZMSRRJOYLLO-RVOWOUOISA-N	No	7.4	402.35	0
54166459	3-methoxytyramine sulfate			C9H13NO5S	COC1=C(C=CC(=C1)CCN)OS(=O)(=O)O	ORZHQEJEAKXCJA-UHFFFAOYSA-N	No	-2.4	247.051	0
7021871	H-His-Val-OH			C11H18N4O3	CC(C)C(C(=O)O)NC(=O)C(CC1=CN=CN1)N	VLDVBZICYBVQHB-IUCAKERBSA-N	No	-2.5	254.138	0
76808	H-PHE-LEU-OH			C15H22N2O3	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N	RFCVXVPWSPOMFJ-STQMWFEESA-N	No	-1.2	278.163	0
14504290	N-Palmitoyl Taurine			C18H37NO4S	CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O	LPDJCYFKKSLKRO-UHFFFAOYSA-N	No	5.8	363.244	0
335051	Phe-Asp		HMDB0028991	C13H16N2O5	C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)O)N	HWMGTNOVUDIKRE-UHFFFAOYSA-N	No	-3.5	280.106	0
709625	Cinnamoylglycine		HMDB0011621	C11H11NO3	C1=CC=C(C=C1)C=CC(=O)NCC(=O)O	YAADMLWHGMUGQL-VOTSOKGWSA-N	No	1.2	205.074	0
5280820	D-Urobilin	C05795		C33H40N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C	DOKCNDVEPDZOJQ-RWPZCVJISA-N	No	1.5	588.295	0
98207	Phenylalanylglycine		HMDB0028995	C11H14N2O3	C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)N	GLUBLISJVJFHQS-UHFFFAOYSA-N	No	-2.5	222.1	0
4427709	Trp-Phe		HMDB0029090	C20H21N3O3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N	IMMPMHKLUUZKAZ-UHFFFAOYSA-N	No	-0.8	351.158	0
5459847	3-Hydroxypropionate			C3H5O3-	C(CO)C(=O)[O-]	ALRHLSYJTWAHJZ-UHFFFAOYSA-M	No	-0.3	89.024	-1
19421321	tyrosylglutamine		HMDB0029103	C14H19N3O5	C1=CC(=CC=C1CC(C(=O)NC(CCC(=O)N)C(=O)O)N)O	UBAQSAUDKMIEQZ-UHFFFAOYSA-N	No	-4.2	309.132	0
161220	Quinol sulfate		HMDB0240263	C6H6O5S	C1=CC(=CC=C1O)OS(=O)(=O)O	FPXPQMOQWJZYBL-UHFFFAOYSA-N	No	0.6	189.994	0
22935676	isoleucylglutamine		HMDB0028905	C11H21N3O4	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)O)N	CNPNWGHRMBQHBZ-UHFFFAOYSA-N	No	-4.2	259.153	0
136487	val-gly		HMDB0029127	C7H14N2O3	CC(C)C(C(=O)NCC(=O)O)N	IOUPEELXVYPCPG-UHFFFAOYSA-N	No	-2.7	174.1	0
134906	H-PHE-TRP-OH			C20H21N3O3	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)N	JMCOUWKXLXDERB-WMZOPIPTSA-N	No	-0.8	351.158	0
5246010	isoleucylalanine		HMDB0028900	C9H18N2O3	CCC(C)C(C(=O)NC(C)C(=O)O)N	RCFDOSNHHZGBOY-UHFFFAOYSA-N	No	-3.1	202.132	0
108714	9-Methyluric acid		HMDB0001973	C6H6N4O3	CN1C2=C(C(=O)NC(=O)N2)NC1=O	XJEJWDFDVPDMAS-UHFFFAOYSA-N	No	-1.1	182.044	0
3839223	mandelate			C8H7O3-	C1=CC=C(C=C1)C(C(=O)[O-])O	IWYDHOAUDWTVEP-UHFFFAOYSA-M	No	1.3	151.04	-1
20822573	4-ethylphenyl sulfate			C8H9O4S-	CCC1=CC=C(C=C1)OS(=O)(=O)[O-]	DWZGLEPNCRFCEP-UHFFFAOYSA-M	No	1.7	201.022	-1
11902893	H-Pro-Hyp-OH		HMDB0006695	C10H16N2O4	C1CC(NC1)C(=O)N2CC(CC2C(=O)O)O	ONPXCLZMBSJLSP-CSMHCCOUSA-N	No	-3.3	228.111	0
57357170	CIS-4-DECENOYL CARNITINE			C17H31NO4	CCCCCC=CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	OQWOHRPOYAVIOK-UHFFFAOYSA-N	No	3.7	313.225	0
23676745	POTASSIUM SORBATE	D02411		C6H7KO2	CC=CC=CC(=O)[O-].[K+]	CHHHXKFHOYLYRE-STWYSWDKSA-M	Yes	NA	150.008	0
439285	GLYCERO-3-PHOSPHOCHOLINE	C00670		C8H21NO6P+	C[N+](C)(C)CCOP(=O)(O)OCC(CO)O	SUHOQUVVVLNYQR-MRVPVSSYSA-O	No	-2.3	258.111	1
439714	(S)-Allantoin	C02350		C4H6N4O3	C1(C(=O)NC(=O)N1)NC(=O)N	POJWUDADGALRAB-SFOWXEAESA-N	No	-2.2	158.044	0
46783527	C05122	C05122		C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	WBWWGRHZICKQGZ-IECFWMJSSA-N	No	2.2	515.292	0
89566	1-Palmitoylglycerol 3-phosphate	C04036	HMDB0007853	C19H39O7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	YNDYKPRNFWPPFU-UHFFFAOYSA-N	No	5	410.243	0
10634	Androstenediol	"C04295;D00179"	HMDB0003818	C19H30O2	CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C	QADHLRWLCPCEKT-LOVVWNRFSA-N	No	3.5	290.225	0
440873	26543-05-5	C06001	HMDB0000023	C4H8O3	CC(CO)C(=O)O	DBXBTMSZEOQQDU-VKHMYHEASA-N	No	-0.4	104.047	0
439887	(S)-2-Hydroxystearate	C03045		C18H36O3	CCCCCCCCCCCCCCCCC(C(=O)O)O	KIHBGTRZFAVZRV-KRWDZBQOSA-N	No	7.5	300.266	0
289	pyrocatechol	"C00090;C01785;C15571"	HMDB0000957	C6H6O2	C1=CC=C(C(=C1)O)O	YCIMNLLNPGFGHC-UHFFFAOYSA-N	No	0.9	110.037	0
150891	1164-98-3	C05485		C21H32O3	CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C	MOIQRAOBRXUWGN-JIUSCHCVSA-N	No	3.6	332.235	0
4479243	Homostachydrine	C08283		C8H15NO2	C[N+]1(CCCCC1C(=O)[O-])C	XULZWQRXYTVUTE-UHFFFAOYSA-N	No	1.4	157.11	0
2555	36507-30-9	C07496	HMDB0060658	C15H12N2O2	C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	No	1.3	252.09	0
5281116	ERUCIC ACID	C08316	HMDB0002068	C22H42O2	CCCCCCCCC=CCCCCCCCCCCCC(=O)O	DPUOLQHDNGRHBS-KTKRTIGZSA-N	No	8.7	338.318	0
439917	N-Acetyl-D-tryptophan	C03137		C13H14N2O3	CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O	DZTHIGRZJZPRDV-GFCCVEGCSA-N	No	1.1	246.1	0
5281127	trans-Vaccenic acid	C08367	"HMDB0003231;HMDB0240219"	C18H34O2	CCCCCCC=CCCCCCCCCCC(=O)O	UWHZIFQPPBDJPM-BQYQJAHWSA-N	No	6.5	282.256	0
643327	7326-19-4	C05607	HMDB0000748	C9H10O3	C1=CC=C(C=C1)CC(C(=O)O)O	VOXXWSYKYCBWHO-MRVPVSSYSA-N	No	1.1	166.063	0
74839	N-Acetyl-L-phenylalanine	C03519	HMDB0000512	C11H13NO3	CC(=O)NC(CC1=CC=CC=C1)C(=O)O	CBQJSKKFNMDLON-JTQLQIEISA-N	No	0.6	207.09	0
31229	PHENYL ACETATE	"C00548;C15583"	HMDB0040733	C8H8O2	CC(=O)OC1=CC=CC=C1	IPBVNPXQWQGGJP-UHFFFAOYSA-N	No	1.5	136.052	0
12898022	(2S,3S)-2-methylcitric acid	C02225		C7H10O7	CC(C(=O)O)C(CC(=O)O)(C(=O)O)O	YNOXCRMFGMSKIJ-NFNCENRGSA-N	No	-1.4	206.043	0
6971043	L-xylonic acid	C05411	HMDB0060256	C5H10O6	C(C(C(C(C(=O)O)O)O)O)O	QXKAIJAYHKCRRA-NUNKFHFFSA-N	No	-2.7	166.048	0
439960	(R)-2-Hydroxy-4-methylpentanoic acid	C03264	HMDB0000624	C6H12O3	CC(C)CC(C(=O)O)O	LVRFTAZAXQPQHI-RXMQYKEDSA-N	No	0.9	132.079	0
3037043	497-30-3	C05570		C9H16N3O2S+	C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O	SSISHJJTAXXQAX-ZETCQYMHSA-O	No	-0.3	230.096	1
439203	D-Arabinoketose	C00309		C5H10O5	C1C(C(C(O1)(CO)O)O)O	LQXVFWRQNMEDEE-ZZKAVYKESA-N	No	-2.2	150.053	0
439616	17199-29-0	C01984	HMDB0000703	C8H8O3	C1=CC=C(C=C1)C(C(=O)O)O	IWYDHOAUDWTVEP-ZETCQYMHSA-N	No	0.6	152.047	0
439773	3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium	C02636		C7H14NO3+	C[N+](C)(C)CC(=O)CC(=O)O	YNOWULSFLVIUDH-UHFFFAOYSA-O	No	-0.3	160.097	1
439586	maltotriose	"C01835;C01935"	HMDB0001262	C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-DZOUCCHMSA-N	No	-6.9	504.169	0
5280646	AC1NQXCT	C04100		C26H51NO7P+	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	SPJFYYJXNPEZDW-UTJQPWESSA-O	No	5.1	520.34	1
439691	2623-91-8	C02261	HMDB0000650	C4H9NO2	CCC(C(=O)O)N	QWCKQJZIFLGMSD-GSVOUGTGSA-N	No	-2.5	103.063	0
439286	(3S)-3-Methyl-2-oxopentanoic acid	C00671		C6H10O3	CCC(C)C(=O)C(=O)O	JVQYSWDUAOAHFM-BYPYZUCNSA-N	No	1.1	130.063	0
6290	11-DEHYDROCORTICOSTERONE	C05490		C21H28O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C	FUFLCEKSBBHCMO-UHFFFAOYSA-N	No	1.8	344.199	0
66796288	2-ethylphenylsulfate			C16H18O4S	CCC1=CC=CC=C1OS(=O)(=O)OC2=CC=CC=C2CC	VYHOQNBQODHWTB-UHFFFAOYSA-N	No	4.9	306.093	0
3080590	2971-31-5		"HMDB0035514;HMDB0094657"	C10H9NO3	C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O	ILGMGHZPXRDCCS-UHFFFAOYSA-N	No	0.3	191.058	0
3081084	3,7-Dihydroxy-5-cholestenoic acid	C17335	HMDB0012454	C27H44O4	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	GYJSAWZGYQXRBS-GRJZKGIBSA-N	No	6	432.324	0
6097	Dioxindole	C11130		C8H7NO2	C1=CC=C2C(=C1)C(C(=O)N2)O	SGZFJWQQBHYNNF-UHFFFAOYSA-N	No	0.2	149.048	0
1551552	b-Methylglutaconate			C6H6O4-2	CC(=CC(=O)[O-])CC(=O)[O-]	WKRBKYFIJPGYQC-DUXPYHPUSA-L	No	1.6	142.027	-2
69160	7-Methyluric acid	C16355	HMDB0011107	C6H6N4O3	CN1C2=C(NC(=O)NC2=O)NC1=O	YHNNPKUFPWLTOP-UHFFFAOYSA-N	No	-1.2	182.044	0
90657899	9-hydroxystearate			C18H35O3-	CCCCCCCCCC(CCCCCCCC(=O)[O-])O	RKHXDCVAPIMDMG-UHFFFAOYSA-M	No	7	299.259	-1
14878381	Methionylalanine		HMDB0028966	C8H16N2O3S	CC(C(=O)O)NC(=O)C(CCSC)N	JHKXZYLNVJRAAJ-UHFFFAOYSA-N	No	-3.5	220.088	0
162656	d-phenylalanyl-l-proline			C14H18N2O3	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)O	WEQJQNWXCSUVMA-NEPJUHHUSA-N	No	-1.4	262.132	0
11439	SUCCINIMIDE	"C07273;D08532"		C4H5NO2	C1CC(=O)NC1=O	KZNICNPSHKQLFF-UHFFFAOYSA-N	No	-1	99.032	0
323786	tryptophylleucine		HMDB0029087	C17H23N3O3	CC(C)CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N	LYMVXFSTACVOLP-UHFFFAOYSA-N	No	-0.7	317.174	0
261264	cholesta-2,4,6-triene			C27H42	CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4=CC=CCC34C)C	QIKNIWLZQDIZOC-HKQCOZBKSA-N	No	9.6	366.329	0
22207	14-METHYLHEXADECANOIC ACID		HMDB0031067	C17H34O2	CCC(C)CCCCCCCCCCCCC(=O)O	FXUKWLSZZHVEJD-UHFFFAOYSA-N	No	6.6	270.256	0
545800	2,2,9-Trimethyldecane		HMDB0030314	C13H28	CC(C)CCCCCCC(C)(C)C	OFKVGIOPPPBWSB-UHFFFAOYSA-N	No	6.5	184.219	0
11222	18-HYDROXYCORTICOSTERONE	C01124	HMDB0000319	C21H30O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)CO)O	HFSXHZZDNDGLQN-ZVIOFETBSA-N	No	0.7	362.209	0
10635	STANOLONE	"C03917;D07456"	HMDB0002961	C19H30O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C	NVKAWKQGWWIWPM-ABEVXSGRSA-N	No	3.7	290.225	0
186004	D-greenwald ester	C01159	HMDB0001294	C3H8O10P2	C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O	XOHUEYCVLUUEJJ-UWTATZPHSA-N	No	-3.7	265.959	0
637090	CROTONIC ACID	C01771	HMDB0010720	C4H6O2	CC=CC(=O)O	LDHQCZJRKDOVOX-NSCUHMNNSA-N	No	0.7	86.037	0
75551	(Methylthio)acetic acid	C03173		C3H6O2S	CSCC(=O)O	HGTBAIVLETUVCG-UHFFFAOYSA-N	No	0.5	106.009	0
12473	PYRROLE-2-CARBOXYLIC ACID	C05942	HMDB0004230	C5H5NO2	C1=CNC(=C1)C(=O)O	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	No	0.8	111.032	0
6412	Methyl sulfate	C02704		CH4O4S	COS(=O)(=O)O	JZMJDSHXVKJFKW-UHFFFAOYSA-N	No	-0.8	111.983	0
5281015	cis-Acetylacrylate	C07091	HMDB0060461	C5H6O3	CC(=O)C=CC(=O)O	XGTKSWVCNVUVHG-IHWYPQMZSA-N	No	-0.3	114.032	0
185992	60687-36-7	C03782		C2H8NO3P	CC(N)P(=O)(O)O	UIQSKEDQPSEGAU-UWTATZPHSA-N	No	-4.3	125.024	0
339	(2-Aminoethyl)phosphonic acid	C03557	HMDB0011747	C2H8NO3P	C(CP(=O)(O)O)N	QQVDJLLNRSOCEL-UHFFFAOYSA-N	No	-4.8	125.024	0
6211	BARBITURIC ACID	C00813	HMDB0041833	C4H4N2O3	C1C(=O)NC(=O)NC1=O	HNYOPLTXPVRDBG-UHFFFAOYSA-N	No	-1.5	128.022	0
546	Phosphonoacetic acid	C05682	HMDB0004110	C2H5O5P	C(C(=O)O)P(=O)(O)O	XUYJLQHKOGNDPB-UHFFFAOYSA-N	No	-2	139.987	0
278	carbamoylphosphate	C00169	HMDB0001096	CH4NO5P	C(=O)(N)OP(=O)(O)O	FFQKYPRQEYGKAF-UHFFFAOYSA-N	No	-2.1	140.983	0
146882	Lipoxin A5			C20H30O5	CCC=CCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O	ZZMKOZNTEJVKRY-FHWLQOOXSA-N	No	2.5	350.209	0
60150429	Resolvin E3			C20H30O4	CCC(C(C=CC=CC=CCC=CCC=CCCCC(=O)O)O)O	WYCMUVNNXSREQB-NZQUJEIJSA-N	No	3.6	334.214	0
56928162	Apamine	C20048		C79H131N31O24S4	CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)C(C)O)CCC(=O)O)C)CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC4=CN=CN4)C(=O)N)CCCNC(=N)N)CCCNC(=N)N	YVIIHEKJCKCXOB-TUCDZDCPSA-N	No	-13.4	2025.887	0
6327179	Fluorostannane			FSn	F[Sn]	ZULTVNRFZRQYKL-UHFFFAOYSA-M	No	NA	138.901	0
46917407	(+)-Demethylpiperitol	C21801		C19H18O6	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC(=C(C=C5)O)O	CGEORJKFOZSMEZ-MBZVMHRFSA-N	No	2.2	342.11	0
56837137	Naldemedine tosylate	D10478		C39H42N4O9S	CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C(C4C56CCN(C(C5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O	WCYDLROFMZJJLE-RTMHEQJQSA-N	Yes	NA	742.267	0
131801100	UNII-JG8OB4UL9Y	D11106		C25H27N5O7S	C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5.C(=CC(=O)O)C(=O)O	BFENHEAPFWQJFL-BTJKTKAUSA-N	Yes	NA	541.163	0
76963285	Filgotinib hydrochloride	D10872		C21H30ClN5O6S	C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5.O.O.O.Cl	VLVWKOPMGYYNKV-UHFFFAOYSA-N	Yes	NA	515.161	0
9854089	CHEMBL1095672			C40H61N11O9	CC(C)CC(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C(C)O)NC(=O)C(C)N	MKSPBYRGLCNGRC-OEMOKZHXSA-N	No	-2.7	839.465	0
25017411	Anlotinib			C23H22FN3O3	CC1=CC2=C(N1)C=CC(=C2F)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC	KSMZEXLVHXZPEF-UHFFFAOYSA-N	No	3.7	407.165	0
57380530	Anlotinib dihydrochloride			C23H24Cl2FN3O3	CC1=CC2=C(N1)C=CC(=C2F)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC.Cl.Cl	UUAKQNIPIXQZFN-UHFFFAOYSA-N	Yes	NA	479.118	0
11162521	copalic acid			C20H32O2	CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCCC2(C)C)C	JFQBNOIJWROZGE-HPMXROJMSA-N	No	6.3	304.24	0
18196	3030-47-5			C9H23N3	CN(C)CCN(C)CCN(C)C	UKODFQOELJFMII-UHFFFAOYSA-N	No	0.3	173.189	0
53354790	UNII-6G04C5ZNQJ			C27H25BF2N2O6S	B(C1=C(C=C(C=C1)CN(C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)C5CC5)S(=O)(=O)C)F)(O)O	GDSKPIAEYNJODX-UHFFFAOYSA-N	No	NA	554.149	0
38017	2,2',3,3',4,6'-Hexachlorobiphenyl			C12H4Cl6	C1=CC(=C(C(=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl	OKBJVIVEFXPEOU-UHFFFAOYSA-N	No	7	359.841	0
101042984	magnesium acetyl taurate			C8H20MgN2O10S2	CC(=O)NCCS(=O)(=O)[O-].CC(=O)NCCS(=O)(=O)[O-].O.O.[Mg+2]	MVYDLSSQGIFWMI-UHFFFAOYSA-L	Yes	NA	392.041	0
84645	magnesium 2-aminoacetate			C4H8MgN2O4	C(C(=O)[O-])N.C(C(=O)[O-])N.[Mg+2]	AACACXATQSKRQG-UHFFFAOYSA-L	Yes	NA	172.033	0
40471	52663-63-5			C12H4Cl6	C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl	UHCLFIWDCYOTOL-UHFFFAOYSA-N	No	6.8	359.841	0
91633	2,2',3,3',4,5',6-Heptachlorobiphenyl			C12H3Cl7	C1=C(C=C(C(=C1Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl	KJBDZJFSYQUNJT-UHFFFAOYSA-N	No	7.8	393.802	0
66188	Tetravinylsilane			C8H12Si	C=C[Si](C=C)(C=C)C=C	UFHILTCGAOPTOV-UHFFFAOYSA-N	No	NA	136.071	0
6560290	Turicine	C21513	HMDB0029409	C7H13NO3	C[N+]1(CC(CC1C(=O)[O-])O)C	MUNWAHDYFVYIKH-PHDIDXHHSA-N	No	0.1	159.09	0
65108	Dibutyl squarate			C12H18O4	CCCCOC1=C(C(=O)C1=O)OCCCC	XBRWELTXMQSEIN-UHFFFAOYSA-N	No	2.4	226.121	0
151194	Vatalanib	D06285		C20H15ClN4	C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4	YCOYDOIWSSHVCK-UHFFFAOYSA-N	No	4.5	346.099	0
119058032	2,3-Mdpv			C16H21NO3	CCCC(C(=O)C1=C2C(=CC=C1)OCO2)N3CCCC3	LBRDQHPPVAYKTK-UHFFFAOYSA-N	No	3.3	275.152	0
161525	26539-01-5		HMDB0125533	C9H10O4	C1=C(C=C(C=C1O)O)CCC(=O)O	ITPFIKQWNDGDLG-UHFFFAOYSA-N	No	1	182.058	0
9951059	Rovatirelin			C16H22N4O4S	CC1CCCN1C(=O)C(CC2=CSC=N2)NC(=O)C3C(OC(=O)N3)C	WTXWDXWZGJGIHV-URBCHYCLSA-N	No	1	366.136	0
11567783	pde-4 inhibitor			C23H28N2O5	CCOC1=C(C=C2C(=C1)C3CC(CCC3N=C2C4=C(N=C(C=C4)OC)OC)O)OC	NQMAAFUKIUCXHK-UHFFFAOYSA-N	No	3.2	412.2	0
9834513	Flonicamid	C18463		C9H6F3N3O	C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N	RLQJEEJISHYWON-UHFFFAOYSA-N	No	0.8	229.046	0
79222	6-Chloronicotinic acid			C6H4ClNO2	C1=CC(=NC=C1C(=O)O)Cl	UAWMVMPAYRWUFX-UHFFFAOYSA-N	No	2.7	156.993	0
71602803	Voxelotor			C19H19N3O3	CC(C)N1C(=CC=N1)C2=C(C=CC=N2)COC3=CC=CC(=C3C=O)O	FWCVZAQENIZVMY-UHFFFAOYSA-N	No	2.7	337.143	0
7522	2-Cyanopyridine	C02221		C6H4N2	C1=CC=NC(=C1)C#N	FFNVQNRYTPFDDP-UHFFFAOYSA-N	No	0.4	104.037	0
15419563	iminochromene			C9H7NO	C1=CC=C2C(=C1)C=CC(=N)O2	WUVFAMRFBRHSQW-UHFFFAOYSA-N	No	1.5	145.053	0
3035000	vamorolone	D11000		C22H28O4	CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1(C(=O)CO)O)C)C	ZYTXTXAMMDTYDQ-DGEXFFLYSA-N	No	2.7	356.199	0
150893	1178-24-1		HMDB0037689	C22H24O9	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC	SSXJHQZOHUYEGD-UHFFFAOYSA-N	No	3.2	432.142	0
25025505	MBX-2982			C22H24N8OS	CCC1=CN=C(N=C1)N2CCC(CC2)C3=NC(=CS3)COC4=CC=C(C=C4)N5C=NN=N5	NFTMKHWBOINJGM-UHFFFAOYSA-N	No	3.6	448.179	0
11658872	DZ2002			C10H13N5O3	COC(=O)C(CCN1C=NC2=C1N=CN=C2N)O	HNKGMGPCSSJYOT-UHFFFAOYSA-N	No	-0.5	251.102	0
6433076	Caldaret			C11H16N2O3S	CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)O	DCDFLGVJWQIRGH-UHFFFAOYSA-N	No	-1.8	256.088	0
2724245	4-Amino-2-mercaptopyrimidine			C4H5N3S	C1=C(NC(=S)N=C1)N	DCPSTSVLRXOYGS-UHFFFAOYSA-N	No	-1.1	127.02	0
18008614	ethanolamine glycine			C4H12N2O3	C(CO)N.C(C(=O)O)N	CANDDMMCCGKYKM-UHFFFAOYSA-N	Yes	NA	136.085	0
10197912	Calcium Potassium Phosphate			CaKO4P	[O-]P(=O)([O-])[O-].[K+].[Ca+2]	SLMHDVBWFGHGSP-UHFFFAOYSA-K	Yes	NA	173.88	0
441341	LEVITIRACETAM		HMDB0015333	C8H14N2O2	CCC(C(=O)N)N1CCCC1=O	HPHUVLMMVZITSG-ZCFIWIBFSA-N	No	-0.3	170.106	0
129853590	2,2',3',4,6,6'-hexachlorobiphenyl-3-ol			C12H4Cl6O	C1=CC(=C(C(=C1Cl)C2=C(C(=C(C=C2Cl)Cl)O)Cl)Cl)Cl	PDNHNBSRINHVJA-UHFFFAOYSA-N	No	6.4	375.836	0
156487	AC1L4GAO	C14197		C12H4Cl6O	C1=CC(=C(C(=C1Cl)C2=C(C=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	RKIONRVDQIIZMY-UHFFFAOYSA-N	No	6.4	375.836	0
3092	dinitolmide	D07857	HMDB0032558	C8H7N3O5	CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-]	ZEFNOZRLAWVAQF-UHFFFAOYSA-N	No	0.7	225.039	0
17595	1-Ethylpyrrolidin-2-one			C6H11NO	CCN1CCCC1=O	ZFPGARUNNKGOBB-UHFFFAOYSA-N	No	-0.1	113.084	0
90921336	SCHEMBL18676859			C6H11NO2	CCN1C(CCC1=O)O	RIOOHZIYIQTLNP-UHFFFAOYSA-N	No	-0.4	129.079	0
5372945	N-P-Coumaroyltyramine		HMDB0039521	C17H17NO3	C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O	RXGUTQNKCXHALN-BJMVGYQFSA-N	No	2.7	283.121	0
25145656	capmatinib	D10696		C23H17FN6O	CNC(=O)C1=C(C=C(C=C1)C2=NN3C(=CN=C3N=C2)CC4=CC5=C(C=C4)N=CC=C5)F	LIOLIMKSCNQPLV-UHFFFAOYSA-N	No	2.9	412.145	0
42604311	170278-50-9			C19H18NO4P	C1CC(=O)N(C1=O)OC(=O)CCP(C2=CC=CC=C2)C3=CC=CC=C3	QRRPSWGREIRROT-UHFFFAOYSA-N	No	2	355.097	0
99477	6-Hydroxycoumarin		HMDB0140948	C9H6O3	C1=CC2=C(C=CC(=O)O2)C=C1O	CJIJXIFQYOPWTF-UHFFFAOYSA-N	No	1	162.032	0
168379	Isobutyryl-L-carnitine		HMDB0000736	C11H21NO4	CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C	LRCNOZRCYBNMEP-SECBINFHSA-N	No	1.4	231.147	0
102051303	DND-189			C23H20N4O2	C1COCCN1CNC2=C3C=CC=C4C3=C(C=C2)C5=NC6=CC=CC=C6N5C4=O	CWSBXERDIDCALU-UHFFFAOYSA-N	No	3.7	384.159	0
124039	Fraxinellone			C14H16O3	CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3	XYYAFLHHHZVPRN-GXTWGEPZSA-N	No	2.5	232.11	0
5471851	Poricoic acid A			C31H46O5	CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O	KVAQLXUMUVEKGR-SMFZDKLCSA-N	No	6.4	498.335	0
443936	difluprednate	"C12695;D01266"	"HMDB0015676;HMDB0061149"	C27H34F2O7	CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C	WYQPLTPSGFELIB-JTQPXKBDSA-N	No	3.4	508.227	0
21676260	cremastranone			C18H18O7	COC1=C(C=C(C=C1)CC2COC3=CC(=C(C(=C3C2=O)O)OC)O)O	DSTDMPAJBBOFCE-UHFFFAOYSA-N	No	2.8	346.105	0
160532	2-Fluoroquinoline			C9H6FN	C1=CC=C2C(=C1)C=CC(=N2)F	NLEPLDKPYLYCSY-UHFFFAOYSA-N	No	2.2	147.048	0
15239624	1H-pyrazole-3-carboxamide			C4H5N3O	C1=C(NN=C1)C(=O)N	BNYCHCAYYYRJSH-UHFFFAOYSA-N	No	-0.6	111.043	0
68210102	GSK126			C31H38N6O2	CCC(C)N1C=C(C2=C(C=C(C=C21)C3=CN=C(C=C3)N4CCNCC4)C(=O)NCC5=C(C=C(NC5=O)C)C)C	FKSFKBQGSFSOSM-QFIPXVFZSA-N	No	3.9	526.306	0
5312120	LG629			C28H36O5S	CCCCCCCOC1=CC2=C(C=C1C(=CC3=CC=C(C=C3)C(=O)O)C)C(CCS2(=O)=O)(C)C	JEIWQRITHXYGIF-LVZFUZTISA-N	No	7.7	484.228	0
644345	Ac-DEVD-CHO			C20H30N4O11	CC(C)C(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C	UMBVAPCONCILTL-MRHIQRDNSA-N	No	-2.6	502.191	0
132278162	leucine palmitate			C22H43NO4	CCCCCCCCCCCCCCCC(=O)OOC(=O)C(CC(C)C)N	CTHWJUTWHNLNCO-UHFFFAOYSA-N	No	8.3	385.319	0
10200813	Radiprodil			C21H20FN3O4	C1CN(CCC1CC2=CC=C(C=C2)F)C(=O)C(=O)NC3=CC4=C(C=C3)NC(=O)O4	GKGRZLGAQZPEHO-UHFFFAOYSA-N	No	3	397.144	0
110394	106610-61-1			C17H24O4	CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)O	RNCMBSSLYOAVRT-UHFFFAOYSA-N	No	5.6	292.167	0
21705897	ammonia methanol			CH7NO	CO.N	CBHOOMGKXCMKIR-UHFFFAOYSA-N	Yes	NA	49.053	0
7330581	Canophyllol			C30H50O2	CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)CO)C)C)C)C	YPWQSKQSNNTXOL-TWWFCBCGSA-N	No	8.2	442.381	0
92965	Tolperisone hydrochloride	D01507		C16H24ClNO	CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl	ZBUVYROEHQQAKL-UHFFFAOYSA-N	Yes	NA	281.155	0
2819993	882257-11-6			C12H7Cl2NO3S2	CC(=O)C1=CC(=C(S1)SC2=C(C(=CC=C2)Cl)Cl)[N+](=O)[O-]	LKZLGMAAKNEGCH-UHFFFAOYSA-N	No	5.1	346.924	0
5315874	Cimiracemate A			C19H18O7	COC1=C(C=C(C=C1)C=CC(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O	BZBZUGSXRITWQR-QPJJXVBHSA-N	No	2.5	358.105	0
6918509	Olcegepant			C38H47Br2N9O5	C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6	ITIXDWVDFFXNEG-JHOUSYSJSA-N	No	3.1	869.205	0
96191	Rubiadin 1-methyl ether			C16H12O4	CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O	NTBUBTCXACOEEC-UHFFFAOYSA-N	No	2.8	268.074	0
62770	23541-50-6	D01264		C27H30ClNO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl	GUGHGUXZJWAIAS-QQYBVWGSSA-N	Yes	NA	563.156	0
685919	309283-89-4			C11H8N4O2S	C1=CC=C2C(=C1)C3=NNC(=S)N=C3N2CC(=O)O	LCMDWJXBUZDEKA-UHFFFAOYSA-N	No	0.8	260.037	0
11008971	SCHEMBL1231230			C10H19NO3	CC1(CC(C(N1O)(C)C)C(=O)OC)C	VPKKKPWJDYOHLC-UHFFFAOYSA-N	No	1	201.136	0
92169	1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid			C9H17NO3	CC1(CC(C(N1O)(C)C)C(=O)O)C	CLKPVQZFNYXFCY-UHFFFAOYSA-N	No	-1.6	187.121	0
24905142	PP121			C17H17N7	C1CCC(C1)N2C3=C(C(=N2)C4=CN=C5C(=C4)C=CN5)C(=NC=N3)N	NVRXTLZYXZNATH-UHFFFAOYSA-N	No	2.1	319.155	0
6454211	calcium lysinate			C12H26CaN4O4	C(CCN)CC(C(=O)[O-])N.C(CCN)CC(C(=O)[O-])N.[Ca+2]	IFJWCHSJEZRVMN-MDTVQASCSA-L	Yes	NA	330.158	0
5354266	Diallyl maleate			C10H12O4	C=CCOC(=O)C=CC(=O)OCC=C	ZPOLOEWJWXZUSP-WAYWQWQTSA-N	No	1.5	196.074	0
71226662	Acalabrutinib	D10893		C26H23N7O2	CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5	WDENQIQQYWYTPO-IBGZPJMESA-N	No	3	465.191	0
135905454	BGB-3111			C27H29N5O3	C=CC(=O)N1CCC(CC1)C2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N	RNOAOAWBMHREKO-UHFFFAOYSA-N	No	3.5	471.227	0
71479709	Evobrutinib			C25H27N5O2	C=CC(=O)N1CCC(CC1)CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N	QUIWHXQETADMGN-UHFFFAOYSA-N	No	4.2	429.216	0
6432082	Sarkosyl NL-97			C15H30NNaO4	CCCCCCCCCCCC(=O)N(C)CC(=O)[O-].O.[Na+]	RQNJXHLSBXCKPS-UHFFFAOYSA-M	Yes	NA	311.207	0
13563	N,N-Dimethylbutylamine			C6H15N	CCCCN(C)C	DJEQZVQFEPKLOY-UHFFFAOYSA-N	No	1.7	101.12	0
1570601	NBD-556			C17H24ClN3O2	CC1(CC(CC(N1)(C)C)NC(=O)C(=O)NC2=CC=C(C=C2)Cl)C	ZKXLQCIOURANAD-UHFFFAOYSA-N	No	2.8	337.156	0
165185	Ferric thiocyanate			C3FeN3S3	C(#N)[S-].C(#N)[S-].C(#N)[S-].[Fe+3]	SUBFIBLJQMMKBK-UHFFFAOYSA-K	Yes	NA	229.86	0
2734615	4-Aminophenylboronic acid			C6H8BNO2	B(C1=CC=C(C=C1)N)(O)O	MKPDAJWEBQRQCO-UHFFFAOYSA-N	No	NA	137.065	0
5082818	CAP-1			C18H24ClN3O2S	CC1=C(C=C(C=C1)NC(=O)NCCSCC2=CC=C(O2)CN(C)C)Cl	WEYNBWVKOYCCQT-UHFFFAOYSA-N	No	3	381.128	0
160570	Cannabidiolic acid	C10784		C22H30O4	CCCCCC1=CC(=C(C(=C1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O	WVOLTBSCXRRQFR-DLBZAZTESA-N	No	6.6	358.214	0
51038	Cefaclor monohydrate	D02352		C15H16ClN3O5S	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl.O	WKJGTOYAEQDNIA-IOOZKYRYSA-N	Yes	NA	385.05	0
10979337	565460-15-3			C19H21NO2	C1CCC(CC1)OC(=O)NC2=CC=CC(=C2)C3=CC=CC=C3	HHVUFQYJOSFTEH-UHFFFAOYSA-N	No	4.9	295.157	0
85588	2-Fluorophenyl isocyanate			C7H4FNO	C1=CC=C(C(=C1)N=C=O)F	VZNCSZQPNIEEMN-UHFFFAOYSA-N	No	2.8	137.028	0
87070386	SCHEMBL139402			C22H32O3	CCC(CCCCCCC=CC=CC=CC=CC=CC=CC(=O)O)O	MAVUOXXAMDWBPX-UHFFFAOYSA-N	No	6.3	344.235	0
6337493	"copper; palladium; silver; tin"			AgCuPdSn	[Cu].[Pd].[Ag].[Sn]	WICZGIMWBFFLJX-UHFFFAOYSA-N	Yes	NA	395.64	0
44631938	OCLACITINIB	D10141		C15H23N5O2S	CNS(=O)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3	HJWLJNBZVZDLAQ-UHFFFAOYSA-N	No	1.7	337.157	0
11990595	CHEMBL523352			C23H23Cl2F3N4O3S	CS(=O)(=O)C1=CC=C(C=C1)C2=CN(N=C2C3CCC(CC3C(=O)NC4(CC4)C#N)(Cl)Cl)CC(F)(F)F	DSHIORGRZXPVSN-IAGOWNOFSA-N	No	3.7	562.082	0
342801	Dentatin			C20H22O4	CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C	QBFYQVZGIDUNIY-UHFFFAOYSA-N	No	4.7	326.152	0
11968867	Asperulosidic acid			C18H24O12	CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O	DGDWCRWJRNMRKX-DILZHRMZSA-N	No	-3.2	432.127	0
466314	Rhusflavanone			C30H22O10	C1C(OC2=CC(=C(C(=C2C1=O)O)C3=C4C(=C(C=C3O)O)C(=O)CC(O4)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O	YBDIZQWDBBOOFB-UHFFFAOYSA-N	No	4.5	542.121	0
72190300	5-PAHSA		HMDB0112107	C34H66O4	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O	QBGKCWKQYJQHJX-UHFFFAOYSA-N	No	14.4	538.496	0
540335	GNF-PF-3427			C24H24N4	CN1CCN(CC1)C2=CC=C(C=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53	QZKGUNQLVFEEBA-UHFFFAOYSA-N	No	5	368.2	0
3002812	AT-130			C22H22BrN3O5	COC1=CC=CC=C1C(=C(C(=O)N2CCCCC2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])Br	OQIUTYABZMBBME-FMQUCBEESA-N	No	4	487.074	0
50895	HALOXYFOP	C04871		C15H11ClF3NO4	CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	GOCUAJYOYBLQRH-UHFFFAOYSA-N	No	4.2	361.033	0
57989740	UNII-2N549WYF8O			C23H20F3N5O3S2	CC(C)(CO)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F	XUORVRVRUPDXCP-UHFFFAOYSA-N	No	3.6	535.096	0
134818005	2-ethyl-5-hydroxyhexyl diphenyl phosphate			C20H27O5P	CCC(CCC(C)O)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2	PZMFWNXABLTZRN-UHFFFAOYSA-N	No	4.8	378.16	0
57058026	4-hydroxyphenyl diphenyl phosphate			C18H15O5P	C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=C(C=C3)O	NOPNBQOZUKISRP-UHFFFAOYSA-N	No	4.2	342.066	0
11941	4,4'-DIMETHYLBIPHENYL			C14H14	CC1=CC=C(C=C1)C2=CC=C(C=C2)C	RZTDESRVPFKCBH-UHFFFAOYSA-N	No	5.1	182.11	0
2829396	bis(4-methylphenyl) hydrogen phosphate			C14H15O4P	CC1=CC=C(C=C1)OP(=O)(O)OC2=CC=C(C=C2)C	PLUDEAUQZKPAIN-UHFFFAOYSA-N	No	2.1	278.071	0
57964460	UNII-XN7HA74WB0			C23H34N4O2	COCCC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=CC=CC(=C3)C#N	PLMAPPWZOQMTBI-UHFFFAOYSA-N	No	2.6	398.268	0
67336450	Levocetirizine hydrochloride			C21H26Cl2N2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl	CUSPGNDCPOVPBA-ZMBIFBSDSA-N	Yes	NA	424.132	0
11478676	Palbociclib Isethionate	D10652		C26H35N7O6S	CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C.C(CS(=O)(=O)O)O	LYYVFHRFIJKPOV-UHFFFAOYSA-N	Yes	NA	573.237	0
6509871	Fluorescein thiosemicarbazide			C21H15N3O4S	C1=CC=C2C(=C1)C(=NNC(=S)N)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	HOUJZQLNVOLPOY-FCDQGJHFSA-N	No	3.2	405.078	0
70700367	5-Methoxy-2-(p-tolyloxy)benzoic acid			C15H14O4	CC1=CC=C(C=C1)OC2=C(C=C(C=C2)OC)C(=O)O	QDOIBIOUJOKCHD-UHFFFAOYSA-N	No	3.4	258.089	0
148197	Diquafosol	C06198	HMDB0006796	C18H26N4O23P4	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O	NMLMACJWHPHKGR-NCOIDOBVSA-N	No	-9.1	789.994	0
148196	Diquafosol tetrasodium	D03864		C18H22N4Na4O23P4	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O.[Na+].[Na+].[Na+].[Na+]	OWTGMPPCCUSXIP-FNXFGIETSA-J	Yes	NA	877.922	0
61569	Arsenic sulfide			As2S3	[S-2].[S-2].[S-2].[As+3].[As+3]	CUGMJFZCCDSABL-UHFFFAOYSA-N	Yes	NA	245.759	0
6420973	4-Bromo-3-hydroxybenzoic acid			C7H5BrO3	C1=CC(=C(C=C1C(=O)O)O)Br	PAJSESFUWIYFNF-UHFFFAOYSA-N	No	2.2	215.942	0
19805598	sulfonic acid hydrate			H3O4S-	O.OS(=O)[O-]	GRNVJAJGRSXFFZ-UHFFFAOYSA-M	Yes	NA	98.975	-1
18218227	methionylcysteine		HMDB0028970	C8H16N2O3S2	CSCCC(C(=O)NC(CS)C(=O)O)N	NDYNTQWSJLPEMK-UHFFFAOYSA-N	No	-3.6	252.06	0
58454768	D149 Dye			C42H35N3O4S3	CCN1C(=O)C(=C2N(C(=O)C(=CC3=CC4=C(C=C3)N(C5C4CCC5)C6=CC=C(C=C6)C=C(C7=CC=CC=C7)C8=CC=CC=C8)S2)CC(=O)O)SC1=S	OZFUEQNYOBIXTB-VJOYVCHSSA-N	No	9.7	741.179	0
232446	843-55-0			C18H20O2	C1CCC(CC1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O	SDDLEVPIDBLVHC-UHFFFAOYSA-N	No	5.4	268.146	0
46940575	GDC-0152			C25H34N6O3S	CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)NC3=C(N=NS3)C4=CC=CC=C4)NC	WZRFLSDVFPIXOV-LRQRDZAKSA-N	No	3.4	498.241	0
101896603	MEPIRAPIM			C19H27N3O	CCCCCN1C=C(C2=CC=CC=C21)C(=O)N3CCN(CC3)C	IUEFFEOHJKCBPF-UHFFFAOYSA-N	No	3	313.215	0
9888484	Naveglitazar	D08949		C25H26O6	COC(CC1=CC=C(C=C1)OCCCOC2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)O	OKJHGOPITGTTIM-DEOSSOPVSA-N	No	5.2	422.173	0
208901	Tesaglitazar	D01274		C20H24O7S	CCOC(CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O	CXGTZJYQWSUFET-IBGZPJMESA-N	No	3.5	408.124	0
447458	Ragaglitazar			C25H25NO5	CCOC(CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3OC4=CC=CC=C42)C(=O)O	WMUIIGVAWPWQAW-DEOSSOPVSA-N	No	5	419.173	0
5361202	cefuroxime			C16H16N4O8S	CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	JFPVXVDWJQMJEE-SWWZKJRFSA-N	No	-0.2	424.069	0
21939141	dioxaoctanoic acid			C6H12O4	CCCCCOOC(=O)O	MARBWAUIHIOFNA-UHFFFAOYSA-N	No	2	148.074	0
87195222	pyrazoloquinolinone			C10H5N3O	C1=CC(=O)N=C2C1=CC=C3C2=CN=N3	QKQGPTWJARHPJQ-UHFFFAOYSA-N	No	1	183.043	0
10359050	119410-08-1			C19H19ClN2O	C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=NC=C(C=C41)O	NDFMTPISBHBIKE-UHFFFAOYSA-N	No	4.1	326.119	0
14771682	Guanidine, N,N'-dibutyl-			C9H21N3	CCCCNC(=NCCCC)N	HXEJAEDEMWCUTP-UHFFFAOYSA-N	No	1.6	171.174	0
129668665	kynurenine anthranilate			C17H17N3O5	C1=CC=C(C(=C1)C(=O)CC(C(=O)OOC(=O)C2=CC=CC=C2N)N)N	BANXLFIYIGNLGK-UHFFFAOYSA-N	No	2	343.117	0
72725	Questiomycin A	C02161	HMDB0030483	C12H8N2O2	C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N	RDJXPXHQENRCNG-UHFFFAOYSA-N	No	1	212.059	0
21906813	MeOH formalin			C2H6O2	CO.C=O	REHUGJYJIZPQAV-UHFFFAOYSA-N	Yes	NA	62.037	0
72720442	Greigite (Fe3S4)			Fe3S4	[S-2].[S-2].[S-2].[S-2].[Fe+2].[Fe+3].[Fe+3]	UHUWQCGPGPPDDT-UHFFFAOYSA-N	Yes	NA	295.693	0
10330532	Glycerol diglycidyl ether			C9H16O5	C1C(O1)COCC(CO)OCC2CO2	IVIDDMGBRCPGLJ-UHFFFAOYSA-N	No	-1.3	204.1	0
57358774	2-Aminoflubendazole			C14H10FN3O	C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)N=C(N3)N)F	WINHLTQNRABBSW-UHFFFAOYSA-N	No	2.7	255.081	0
65577	Trioctylphosphine oxide			C24H51OP	CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC	ZMBHCYHQLYEYDV-UHFFFAOYSA-N	No	9.6	386.368	0
345657	716-11-0			C10H11N5	CC1=NC(=NC2=CC=CC=C12)N=C(N)N	ONQKSKDLYYDFLL-UHFFFAOYSA-N	No	0.8	201.101	0
16061072	13(S)-HOTrE	C16316		C18H30O3	CCC=CCC(C=CC=CCCCCCCCC(=O)O)O	KLLGGGQNRTVBSU-FQSPHKRJSA-N	No	4.8	294.219	0
6439873	9S-HOTrE	C16326		C18H30O3	CCC=CCC=CC=CC(CCCCCCCC(=O)O)O	RIGGEAZDTKMXSI-MEBVTJQTSA-N	No	4.7	294.219	0
11683187	PF-3274167			C19H19ClFN5O3	COCC1=NN=C(N1C2=CN=C(C=C2)OC)N3CC(C3)OC4=C(C=C(C=C4)F)Cl	HNIFCPBQMKPRCX-UHFFFAOYSA-N	No	2.7	419.116	0
102311959	1-Methyl-3-[(4-chlorophenyl)seleno]-1H-indole			C15H12ClNSe	CN1C=C(C2=CC=CC=C21)[Se]C3=CC=C(C=C3)Cl	QDNQVTLDUDGOCN-UHFFFAOYSA-N	No	NA	320.982	0
596375	Chavibetol			C10H12O2	COC1=C(C=C(C=C1)CC=C)O	NPBVQXIMTZKSBA-UHFFFAOYSA-N	No	2	164.084	0
67346634	carboxyethyl-hydroxychroman			C12H14O4	C1CC(OC2=CC=CC=C21)(CCC(=O)O)O	BXPNBLFBKXWVDG-UHFFFAOYSA-N	No	1.4	222.089	0
36247	Isohexadecanoic acid		HMDB0031068	C16H32O2	CC(C)CCCCCCCCCCCCC(=O)O	ZONJATNKKGGVSU-UHFFFAOYSA-N	No	6.1	256.24	0
5281604	Azaleatin	C10022		C16H12O7	COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O	RJBAXROZAXAEEM-UHFFFAOYSA-N	No	1.3	316.058	0
5319502	4-Methylesculetin		HMDB0136755	C10H8O4	CC1=CC(=O)OC2=CC(=C(C=C12)O)O	KVOJTUXGYQVLAJ-UHFFFAOYSA-N	No	1.5	192.042	0
1287	Gallocatechin gallate			C22H18O11	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	WMBWREPUVVBILR-UHFFFAOYSA-N	No	1.2	458.085	0
9477	Trichloronat	C19018		C10H12Cl3O2PS	CCOP(=S)(CC)OC1=CC(=C(C=C1Cl)Cl)Cl	ANIAQSUBRGXWLS-UHFFFAOYSA-N	No	5.2	331.936	0
89670174	lifirafenib			C25H17F3N4O3	C1CC(=O)NC2=NC=CC(=C21)OC3=CC4=C(C=C3)OC5C4C5C6=NC7=C(N6)C=C(C=C7)C(F)(F)F	NGFFVZQXSRKHBM-FKBYEOEOSA-N	No	3.7	478.125	0
71622942	Beigene-283			C25H17F3N4O3	C1CC(=O)NC2=NC=CC(=C21)OC3=CC4=C(C=C3)OC5C4C5C6=NC7=C(N6)C=C(C=C7)C(F)(F)F	NGFFVZQXSRKHBM-UHFFFAOYSA-N	No	3.7	478.125	0
68203	Rubrene			C42H28	C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=C(C5=CC=CC=C5C(=C24)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8	YYMBJDOZVAITBP-UHFFFAOYSA-N	No	12.2	532.219	0
2880983	332382-54-4			C22H22N2O3	CC1CC(N(C2=CC=CC=C12)C(=O)CN3C(=O)C4=CC=CC=C4C3=O)(C)C	KDDHBJICVBONAX-UHFFFAOYSA-N	No	3.3	362.163	0
118984463	UNII-3UYC0OZ5ON			C267H401N65O82S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCNC(=O)CCOCCOCCOCCOC)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	GFEUVUBEKDDAHT-QNDXFWAVSA-N	No	-11.2	6023.76	0
44512370	Ginnalin B			C13H16O9	C1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O	NUVIRDWXIBOJTE-LUTQBAROSA-N	No	-1.5	316.079	0
87112	17422-74-1			C10H6O3	C1=CC=C2C(=C1)C(=O)C(=CO2)C=O	FSMYWBQIMDSGQP-UHFFFAOYSA-N	No	1.2	174.032	0
6450807	ONT-093			C32H38N4O	CCOCC=CC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=C(C=C3)NC(C)C)C4=CC=C(C=C4)NC(C)C	RSJCLODJSVZNQA-BQYQJAHWSA-N	No	7.3	494.305	0
442858	Halfordinol	C10596		C14H10N2O2	C1=CC(=CN=C1)C2=NC=C(O2)C3=CC=C(C=C3)O	FUXBKWOAAPDDGE-UHFFFAOYSA-N	No	2.2	238.074	0
169428	2,3-bis[(3,7,11,15-tetramethylhexadecanoyl)oxy]propyl 2-(trimethylammonio)ethyl phosphate			C48H96NO8P	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C	UKDDQGWMHWQMBI-UHFFFAOYSA-N	No	15.8	845.687	0
18220317	Glu-Leu-Arg			C17H32N6O6	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)O)N	VSRCAOIHMGCIJK-UHFFFAOYSA-N	No	-5.3	416.238	0
6433194	Filimarisin	D04186		C35H58O11	CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O	IMQSIXYSKPIGPD-YQRUMEKGSA-N	No	3.2	654.398	0
22262	DIISOPROMINE	D07092		C21H29N	CC(C)N(CCC(C1=CC=CC=C1)C2=CC=CC=C2)C(C)C	YBJKOPHEJOMRMN-UHFFFAOYSA-N	No	5.6	295.23	0
12043122	4-Hydroxynicotinamide			C6H6N2O2	C1=CNC=C(C1=O)C(=O)N	UDTVJEZIOILIRG-UHFFFAOYSA-N	No	-0.2	138.043	0
16662431	Famitinib			C23H27FN4O2	CCN(CC)CCN1CCC2=C(C1=O)C(=C(N2)C=C3C4=C(C=CC(=C4)F)NC3=O)C	GKEYKDOLBLYGRB-LGMDPLHJSA-N	No	2.5	410.212	0
13367	ALLYL MERCAPTAN		HMDB0031635	C3H6S	C=CCS	ULIKDJVNUXNQHS-UHFFFAOYSA-N	No	1.2	74.019	0
86280678	SCHEMBL16291603			C26H44O5	CCC1C2CC(CCC2(C3C(CC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)O)C)O	UEXTVLKDFZEPMH-PAEMJXPASA-N	No	4.4	436.319	0
13997309	N'-Nitro-L-arginine-methyl ester hydrochloride			C7H16ClN5O4	COC(=O)C(CCCN(C(=N)N)[N+](=O)[O-])N.Cl	QUMVIIAJMDRLJX-JEDNCBNOSA-N	Yes	NA	269.089	0
78501	07/03/4767		HMDB0127615	C5H10O4	CC(CO)(CO)C(=O)O	PTBDIHRZYDMNKB-UHFFFAOYSA-N	No	-1.3	134.058	0
76190	1-Benzylpiperidine			C12H17N	C1CCN(CC1)CC2=CC=CC=C2	NZVZVGPYTICZBZ-UHFFFAOYSA-N	No	2.6	175.136	0
198190	l-Methylephedrine hydrochloride	D01952		C11H18ClNO	CC(C(C1=CC=CC=C1)O)N(C)C.Cl	NTCYWJCEOILKNG-ROLPUNSJSA-N	Yes	NA	215.108	0
92920	Cathine hydrochloride	D07628		C9H14ClNO	CC(C(C1=CC=CC=C1)O)N.Cl	DYWNLSQWJMTVGJ-DKXTVVGFSA-N	Yes	NA	187.076	0
9819086	Adjudin			C15H12Cl2N4O	C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)NN	VENCPJAAXKBIJD-UHFFFAOYSA-N	No	3.3	334.039	0
3034411	Piproctanyl bromide			C18H36BrN	CC(C)CCCC(C)CC[N+]1(CCCCC1)CC=C.[Br-]	LNJLLOLFPPCXOR-UHFFFAOYSA-M	Yes	NA	345.203	0
118324152	dibutylhexanediamine			C14H32N2	CCCCC(CCCC)C(CCCC)(N)N	IBOGDOQHKDVZOL-UHFFFAOYSA-N	No	4.3	228.257	0
114686	Methylene diisocyanate			C3H2N2O2	C(N=C=O)N=C=O	KIQKWYUGPPFMBV-UHFFFAOYSA-N	No	2	98.012	0
11391937	Caffeic Acid Phenethyl Amide			C17H17NO3	C1=CC=C(C=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)O	QOWABIXYAFJMQE-VQHVLOKHSA-N	No	2.7	283.121	0
10848420	benzoacephenanthrylene			C20H12	C1=CC=C2C(=C1)C=CC3=CC4=C5C(=CC=CC5=C32)C=C4	MUAYUOYUCPTZSD-UHFFFAOYSA-N	No	6.2	252.094	0
213047	Mitratapide	D05060		C36H41ClN8O4S	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CSC6=NN=CN6C)C7=CC=C(C=C7)Cl	HQSRVYUCBOCBLY-XOOFNSLWSA-N	No	5.4	716.266	0
5282755	7Z-octadecenoic acid		HMDB0062242	C18H34O2	CCCCCCCCCCC=CCCCCCC(=O)O	RVUCYJXFCAVHNC-QXMHVHEDSA-N	No	6.5	282.256	0
6450173	Eritoran tetrasodium	D04043		C66H122N2Na4O19P2	CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)([O-])[O-])COC2C(C(C(C(O2)COC)OP(=O)([O-])[O-])OCCC(CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OCCCCCCCCCC.[Na+].[Na+].[Na+].[Na+]	FEMINZOAAWPBPP-RHMAUSBNSA-J	Yes	NA	1400.771	0
86278317	PEGDINETANIB			C27H46N6O13S	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(C1=O)SCC(C(=O)O)N	PQEJXGNZBLONLG-XJDOXCRVSA-N	No	-5.7	694.284	0
10378172	Nigerloxin			C13H15NO5	CC=CC1=C(C(=C(C(=C1C)OC)C(=O)O)C(=O)N)O	UOIRNFVLBXIGKH-SNAWJCMRSA-N	No	1.9	265.095	0
78261	1,2,4,5-Benzenetetramine			C6H10N4	C1=C(C(=CC(=C1N)N)N)N	ANUAIBBBDSEVKN-UHFFFAOYSA-N	No	-0.8	138.091	0
78260	4506-66-5			C6H14Cl4N4	C1=C(C(=CC(=C1N)N)N)N.Cl.Cl.Cl.Cl	BZDGCIJWPWHAOF-UHFFFAOYSA-N	Yes	NA	283.994	0
66962	2-Pyrazoline			C3H6N2	C1CNN=C1	MCGBIXXDQFWVDW-UHFFFAOYSA-N	No	-0.2	70.053	0
9934347	761437-28-9			C23H25ClN6O3	CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC	UYJNQQDJUOUFQJ-UHFFFAOYSA-N	No	4.1	468.168	0
22707908	imidazolopiperazine			C5H8N4	C1CNC2=C(N1)NC=N2	FGLBAPOBZMMFAK-UHFFFAOYSA-N	No	0.5	124.075	0
49856296	KAF-156			C22H23F2N5O	CC1(C2=NC(=C(N2CCN1C(=O)CN)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C	BUPRVECGWBHCQV-UHFFFAOYSA-N	No	2.5	411.187	0
7248	3,4-Dimethylaniline			C8H11N	CC1=C(C=C(C=C1)N)C	DOLQYFPDPKPQSS-UHFFFAOYSA-N	No	2.5	121.089	0
7934	m-Toluidine			C7H9N	CC1=CC(=CC=C1)N	JJYPMNFTHPTTDI-UHFFFAOYSA-N	No	1.4	107.073	0
9927978	Melphalan hydrochloride	D08173		C13H19Cl3N2O2	C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl.Cl	OUUYBRCCFUEMLH-YDALLXLXSA-N	Yes	NA	340.051	0
16736529	BIIB021			C14H15ClN6O	CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(N=C3Cl)N	QULDDKSCVCJTPV-UHFFFAOYSA-N	No	1.9	318.1	0
101412410	Riparoside B			C51H84O23	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3)CCC5C4CCC6(C5CC(C6C(=O)C)OC(=O)CCC(C)COC7C(C(C(C(O7)CO)O)O)O)C)C)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	YGBTUEDFCITLAY-JSYCSASYSA-N	No	-1.3	1064.54	0
86627431	NBS N-bromosuccinimide			C8H8Br2N2O4	C1CC(=O)N(C1=O)Br.C1CC(=O)N(C1=O)Br	MICMHFIQSAMEJG-UHFFFAOYSA-N	Yes	NA	355.883	0
129630563	nontrial			C12H20O3	CCCCCCCCC(C=O)(C=O)C=O	NANYMIBUZGCKSF-UHFFFAOYSA-N	No	3.1	212.141	0
10472	1-Tetracosanol			C24H50O	CCCCCCCCCCCCCCCCCCCCCCCCO	TYWMIZZBOVGFOV-UHFFFAOYSA-N	No	11.6	354.386	0
9813758	445430-58-0			C14H17N5	CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN	PSPFQEBFYXJZEV-UHFFFAOYSA-N	No	2.3	255.148	0
73392	Himbacine			C22H35NO2	CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C	FMPNFDSPHNUFOS-DEPSAMCGSA-N	No	5	345.267	0
46854655	865231-46-5			C26H21F3O3	CC#CC(CC(=O)O)C1=CC=C(C=C1)OCC2=CC=CC(=C2)C3=CC=C(C=C3)C(F)(F)F	ZOPNBMMVVZRSGH-NRFANRHFSA-N	No	6.2	438.144	0
10325	HEXAHYDROINDAN			C9H16	C1CCC2CCCC2C1	BNRNAKTVFSZAFA-UHFFFAOYSA-N	No	4.1	124.125	0
53393943	GYY 4137			C15H25N2O3PS2	COC1=CC=C(C=C1)P(=S)(N2CCOCC2)[S-].C1COCC[NH2+]1	YZMHNNLDUWRZFW-UHFFFAOYSA-N	Yes	NA	376.104	0
5311303	CHEMBL129841			C11H17N5O9P2	CNC1=NC=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O	CCPLITQNIFLYQB-XLPZGREQSA-N	No	-2.9	425.05	0
101615586	Polyphyllin H			C44H70O17	CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1	DEUSODBYLVUUQI-CRUCUECZSA-N	No	0.2	870.461	0
55253543	5-(2-Aminopropyl)indole			C11H14N2	CC(CC1=CC2=C(C=C1)NC=C2)N	AULGMISRJWGTBA-UHFFFAOYSA-N	No	2.1	174.116	0
213045	Iosimenol	D08934		C31H36I6N6O14	C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)C(=O)N)I)N(CC(CO)O)C(=O)CC(=O)N(CC(CO)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)N)I)I	DLPPIGPJCKKVBA-UHFFFAOYSA-N	No	-3.5	1477.656	0
129627732	transferrine			C5H5Fe	[CH-]=CC=CC=[Fe+]	YPTCYVFFMQEGTR-FBZPGIPVSA-N	No	NA	120.974	0
9816296	OR-1896		HMDB0060861	C13H15N3O2	CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=O)C	GDZXNMWZXLDEKG-MRVPVSSYSA-N	No	0.7	245.116	0
16208013	Tecemotide			C124H203N33O38	CCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)NCC(=O)O)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)CNC(=O)C3CCCN3C(=O)C(C)NC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C5CCCN5C(=O)C(C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC6=CN=CN6)NC(=O)C(C)NC(=O)C7CCCN7C(=O)C8CCCN8C(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CO)N	UMHMOGFSSCTSNY-XSJWQOAGSA-N	No	-7.9	2763.5	0
2751544	cresyl saligenin			C14H14O2	CC1=CC=C(C=C1)C(C2=CC=CC=C2O)O	QMIIYQVYBXUULW-UHFFFAOYSA-N	No	3.3	214.099	0
12305204	Arglanin			C15H18O4	CC12CCC3C(C1C(C=CC2=O)(C)O)OC(=O)C3=C	DZESPMMROLVXTM-AMFXNCCOSA-N	No	1.1	262.121	0
5321398	Sophoricoside			C21H20O10	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O	ISQRJFLLIDGZEP-CMWLGVBASA-N	No	0.9	432.106	0
11968944	Sophorabioside			C27H30O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O	SNJVNAXLTOIYQN-XQCQZFFBSA-N	No	-0.2	578.164	0
5282155	Sophoraflavonoloside	C12634		C27H30O16	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	LKZDFKLGDGSGEO-UJECXLDQSA-N	No	-0.9	610.153	0
160190	Aloesin	C08994		C19H22O9	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O	HKIKAXXIWJHWLY-ZIIYPAMZSA-N	No	-1.3	394.126	0
10402630	CHEMBL477507			C10H14N4O7	C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O	XIBHHWBJHOTHGZ-RPDRRWSUSA-N	No	-4.3	302.086	0
129856600	3-(4'-methoxyphenyl)propyl thiosulfonate			C10H13O3S2-	COC1=CC=C(C=C1)CCCO[S-](=O)=S	CPCOQJLTARXONT-UHFFFAOYSA-N	No	3.3	245.031	-1
5281618	Geraldone	C10047	HMDB0133330	C16H12O5	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O	OUMMPAFEQHTYIZ-UHFFFAOYSA-N	No	3.2	284.068	0
12309904	Isookanin			C15H12O6	C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O	ZPVNWCMRCGXRJD-UHFFFAOYSA-N	No	1.5	288.063	0
111014	Repocal			C11H18CaN2O3+2	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC.[Ca+2]	AJZCPCVZCDQEFK-UHFFFAOYSA-N	Yes	NA	266.094	2
58067884	valerena-4,7(11)-diene	C20480		C15H24	CC1CCC(C2=C(CCC12)C)C=C(C)C	MZZFDMZYIBWOOA-KWCYVHTRSA-N	No	4.6	204.188	0
71306404	ANIVAMERSEN			C157H208N56O103P14	COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3C(OC(C3OC)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OC6C(OC(C6OC)N7C=CC(=NC7=O)N)COP(=O)(O)OC8C(OC(C8OC)N9C=CC(=NC9=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C1N=CN=C2N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C1N=CN=C2N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=O)NC1=O)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=NC1=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)OC1C(OC(C1OC)N1C=CC(=NC1=O)N)CO)O	DJMVASRJWAOIAN-UHFFFAOYSA-N	No	-38.3	4959.912	0
5318691	Izalpinin			C16H12O5	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC=C3)O	PVJNLMXWZXXHSZ-UHFFFAOYSA-N	No	2.6	284.068	0
133145	Yakuchinone-A	C20211		C20H24O3	COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O	TXELARZTKDBEKS-UHFFFAOYSA-N	No	3.6	312.173	0
6440365	81840-57-5			C20H22O3	COC1=C(C=CC(=C1)C=CC(=O)CCCCC2=CC=CC=C2)O	OKVCTOBWIAGOMR-ACCUITESSA-N	No	4.5	310.157	0
121667	ethyl beta-D-glucopyranoside			C8H16O6	CCOC1C(C(C(C(O1)CO)O)O)O	WYUFTYLVLQZQNH-JAJWTYFOSA-N	No	-1.8	208.095	0
22061552	o-succinimidyl carbamate			C5H6N2O4	C1CC(=O)N(C1=O)OC(=O)N	IURPJDIWBPNRPJ-UHFFFAOYSA-N	No	-1.3	158.033	0
5488781	Iristectorigenin			C17H14O7	COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O)O	WRZOUWHPDDOJNR-UHFFFAOYSA-N	No	2.6	330.074	0
72710774	1400742-41-7			C23H21FN2O2	C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)OC3=CC=CC4=C3N=CC=C4	MBOCMBFDYVSGLJ-UHFFFAOYSA-N	No	5	376.159	0
86280478	ADB-PINACA			C19H28N4O2	CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C(=O)N)C(C)(C)C	FWTARAXQGJRQKN-UHFFFAOYSA-N	No	3.6	344.221	0
23729157	Tirasemtiv	D10327		C12H14N4O	CCC(CC)N1C2=NC(=CN=C2NC1=O)C#C	RSQGZEAXODVTOL-UHFFFAOYSA-N	No	1.4	230.117	0
58310140	Samatasvir	D10665		C47H48N8O6S2	CC(C)C(C(=O)N1CCCC1C2=NC3=C(N2)C=C(C=C3)C4=CSC5=C4SC=C5C6=CC=C(C=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)NC(=O)OC	ATOLIHZIXHZSBA-BTSKBWHGSA-N	No	7.6	884.314	0
12617	660-27-5	D01816		C8H17Cl2NO2	CC(C)NC(C)C.C(C(=O)O)(Cl)Cl	ILKBHIBYKSHTKQ-UHFFFAOYSA-N	Yes	NA	229.064	0
13630	S-Phenyl thioacetate			C8H8OS	CC(=O)SC1=CC=CC=C1	WBISVCLTLBMTDS-UHFFFAOYSA-N	No	2.2	152.03	0
119185	Silicon phthalocyanine			C40H36N8O2Si2	CN(C)CCC[Si](C)(C)[O-].C1=CC=C2C(=C1)C3=CC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=NC2=N3)[N-]7)C9=CC=CC=C94.[OH-].[Si+4]	JACPFCQFVIAGDN-UHFFFAOYSA-M	Yes	NA	716.25	0
629056	Dihydrofluorescein diacetate			C24H18O7	CC(=O)OC1=CC2=C(C=C1)C(C3=C(O2)C=C(C=C3)OC(=O)C)C4=CC=CC=C4C(=O)O	YKSJJXGQHSESKB-UHFFFAOYSA-N	No	3.9	418.105	0
68148	4-Allylphenol	C16930	HMDB0034107	C9H10O	C=CCC1=CC=C(C=C1)O	RGIBXDHONMXTLI-UHFFFAOYSA-N	No	2.9	134.073	0
12309474	Enniatin A			C36H63N3O9	CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)CC)C)C(C)C	TWHBYJSVDCWICV-UHFFFAOYSA-N	No	7.6	681.456	0
89373374	hydroxytyrosyl acetate			C11H13NO5	CC(=O)OC(=O)C(CC1=CC=C(C=C1)O)NO	CORWMXUWZOELDN-JTQLQIEISA-N	No	0.6	239.079	0
6918313	Vilazodone hydrochloride	D09699		C26H28ClN5O2	C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N.Cl	RPZBRGFNBNQSOP-UHFFFAOYSA-N	Yes	NA	477.193	0
54613017	Endoxifen hydrochloride			C25H28ClNO2	CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3.Cl	RPFIMPDXTABYCN-BJFQDICYSA-N	Yes	NA	409.181	0
5311258	LY334370			C21H22FN3O	CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)NC(=O)C4=CC=C(C=C4)F	MDMJLMDBRQXOOI-UHFFFAOYSA-N	No	3.6	351.175	0
11234052	Brivanib	D09589		C19H19FN4O3	CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OCC(C)O)C	WCWUXEGQKLTGDX-LLVKDONJSA-N	No	3	370.144	0
16034	PHENYL METHYLCARBAMATE			C8H9NO2	CNC(=O)OC1=CC=CC=C1	SCWKRWCUMCMVPW-UHFFFAOYSA-N	No	1.2	151.063	0
9951328	Ibuprofen mixture with pseudoephedrine			C23H33NO3	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C(C1=CC=CC=C1)O)NC	OQGJIIKXRSCRNW-PXRPMCEGSA-N	Yes	NA	371.246	0
23676209	sodium tetrapropylborate			C12H28BNa	[B-](CCC)(CCC)(CCC)CCC.[Na+]	VKBNWVIDTHWBAZ-UHFFFAOYSA-N	Yes	NA	206.218	0
7844	1-BUTENE			C4H8	CCC=C	VXNZUUAINFGPBY-UHFFFAOYSA-N	No	2.4	56.063	0
24797083	Marinopyrrole A			C22H12Cl4N2O4	C1=CC=C(C(=C1)C(=O)C2=CC(=C(N2C3=C(NC(=C3Cl)Cl)C(=O)C4=CC=CC=C4O)Cl)Cl)O	QYPJBTMRYKRTFG-UHFFFAOYSA-N	No	8	509.952	0
1973	abt-702			C22H19BrN6O	C1COCCN1C2=NC=C(C=C2)C3=NC4=C(C(=C3)C5=CC(=CC=C5)Br)C(=NC=N4)N	RQCXKDWOCUJWQZ-UHFFFAOYSA-N	No	3.4	462.08	0
3036904	6-Bnz-cAMP			C17H16N5O7P	C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4NC(=O)C5=CC=CC=C5)O)OP(=O)(O1)O	NXYCBMGKNCJXIC-CNEMSGBDSA-N	No	-1	433.079	0
3841360	GINSENOSIDE A1		HMDB0040416	C42H72O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O	JBGYSAVRIDZNKA-UHFFFAOYSA-N	No	1.9	800.492	0
10149004	acetone pyruvate			C6H8O4	CC(=O)COC(=O)C(=O)C	XAHWCAXZWOTSBC-UHFFFAOYSA-N	No	-0.3	144.042	0
132158	CM 2-3			C30H39N5O6	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)CNC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)NCC(=O)O	NQIQNYXFRNTZPC-GKXKVECMSA-N	No	-0.7	565.29	0
2733618	Frie Mao 1-43			C30H49Br2N3	CCCCN(CCCC)C1=CC=C(C=C1)C=CC2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]	VZUVCAGXYLMFEC-UHFFFAOYSA-L	Yes	NA	611.227	0
131750188	Sterofundin			C6H31CaCl6KMgNa2O17	C[C-]=O.C(C(C(=O)O)O)C(=O)O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Mg+2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[Ca+2]	BMXYSAJAHZRXDU-DRSQBWEGSA-H	Yes	NA	735.857	0
44479007	Burixafor			C27H51N8O3P	C1CCC(CC1)NCCCNCC2CCC(CC2)CNC3=NC(=CC(=N3)N)N4CCN(CC4)CCP(=O)(O)O	QLVSJMZJSABWRX-UHFFFAOYSA-N	No	-0.1	566.382	0
71668282	Zeocin			C55H86N20O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O	CWCMIVBLVUHDHK-ZSNHEYEWSA-N	No	-10.3	1426.572	0
92044393	Morinidazole (R enantiomer)			C11H18N4O4	CC1=NC=C(N1CC(CN2CCOCC2)O)[N+](=O)[O-]	GAZGHCHCYRSPIV-SNVBAGLBSA-N	No	-0.3	270.133	0
176929	Homoegonol			C20H22O5	COC1=C(C=C(C=C1)C2=CC3=CC(=CC(=C3O2)OC)CCCO)OC	PFOARMALXZGCHY-UHFFFAOYSA-N	No	3.8	342.147	0
10228242	Thiosildenafil			C22H30N6O3S2	CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C	LJUBVCQVNMLSTQ-UHFFFAOYSA-N	No	2.1	490.182	0
9936526	Hydroxythiohomosildenafil			C23H32N6O4S2	CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCC)C	XZVSAQIQEGFWQS-UHFFFAOYSA-N	No	1.4	520.193	0
129664851	trimethylangelicin			C14H12O3	CC1=CC2=C(C=CO2)C3=C1C(=C(C(=O)O3)C)C	BWANQBUNIUOZBC-UHFFFAOYSA-N	No	3	228.079	0
718956	262292-02-4			C8H14N4O	CC(C)(C)C1=CC(=NN1)C(=O)NN	ZJFRMJHBYDBUGG-UHFFFAOYSA-N	No	0.8	182.117	0
52988259	4-Methylethcathinone			C12H17NO	CCNC(C)C(=O)C1=CC=C(C=C1)C	ZOXZWYWOECCBSH-UHFFFAOYSA-N	No	2.3	191.131	0
49853406	Flephedrone			C10H12FNO	CC(C(=O)C1=CC=C(C=C1)F)NC	MWKQPIROPJSFRI-UHFFFAOYSA-N	No	1.7	181.09	0
9287	3-(2-Aminopropyl)indole	C20127		C11H14N2	CC(CC1=CNC2=CC=CC=C21)N	QSQQQURBVYWZKJ-UHFFFAOYSA-N	No	2	174.116	0
131506	132367-76-1			C9H10IN	C1C(CC2=C1C=CC(=C2)I)N	BIHPYCDDPGNWQO-UHFFFAOYSA-N	No	2	258.986	0
6437877	cefditoren pivoxil	D01628		C25H28N6O7S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	AFZFFLVORLEPPO-UVYJNCLZSA-N	No	4.7	620.118	0
137222165	7-t-butyldimethylsilyl-10-hydroxycamptothecin			C26H30N2O5Si	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5N=C4C3=C2)[Si](C)(C)C(C)(C)C)O)O	IQQJHHXQZCZVNI-SANMLTNESA-N	No	NA	478.192	0
9908810	Levofloxacin hydrochloride			C18H21ClFN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.Cl	CAOOISJXWZMLBN-PPHPATTJSA-N	Yes	NA	397.12	0
16678119	CSA-13			C41H80N4O3	CCCCCCCCNCCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OCCCN)C)OCCCN)OCCCN)C	YDYLISNLJUDIGF-GXDYCHSMSA-N	No	7.3	676.623	0
67180	Acetone oxime	C01995		C3H7NO	CC(=NO)C	PXAJQJMDEXJWFB-UHFFFAOYSA-N	No	0.1	73.053	0
129837364	4-amino-1-(3-mercapto-propyl)-pyridine			C8H14N2S	C1C=C(C=CN1CCCS)N	VEZQSFPWBBFOJN-UHFFFAOYSA-N	No	1	170.088	0
16932	1-METHYLPYRENE			C17H12	CC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4	KBSPJIWZDWBDGM-UHFFFAOYSA-N	No	5.4	216.094	0
131320	1-Sulfooxymethylpyrene			C17H12O4S	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)COS(=O)(=O)O	JEHJDOIFMGNIQI-UHFFFAOYSA-N	No	3.8	312.046	0
625383	Isooxypeucedanin			C16H14O5	CC(C)C(=O)COC1=C2C=CC(=O)OC2=CC3=C1C=CO3	USLPJJIUMAKBIU-UHFFFAOYSA-N	No	3.1	286.084	0
3009225	Pabulenol			C16H14O5	CC(=C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O	BVMOMQJYQYBMKL-GFCCVEGCSA-N	No	2.9	286.084	0
483514	4-(2-Hydroxy-3-methoxy-3-methyl-butoxy)-furo[3,2-g][1]benzopyran-7-one			C17H18O6	CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC	UHENVVIVPZCJOA-UHFFFAOYSA-N	No	2.1	318.11	0
9817976	CHEMBL145251			C17H15N5O	C1=CC(=CC=C1C2=CC=C(O2)C3=NC=C(C=C3)C(=N)N)C(=N)N	UOKQILSMWHDZGS-UHFFFAOYSA-N	No	1.2	305.128	0
129848746	N-adamantyl-4-methylthiazol-2-amine			C14H20N2S	CC1=CSC(=N1)NC23CC4CC(C2)CC(C4)C3	JMRLYCMPIVIOSE-UHFFFAOYSA-N	No	4.3	248.135	0
69048	Leucocrystal Violet			C25H31N3	CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C	OAZWDJGLIYNYMU-UHFFFAOYSA-N	No	5.7	373.252	0
129670190	tryptophan benzoate			C18H16N2O4	C1=CC=C(C=C1)C(=O)OOC(=O)C(CC2=CNC3=CC=CC=C32)N	GFNYSHOYTJOWLF-UHFFFAOYSA-N	No	3.3	324.111	0
66053	N,N-Dimethylethylenediamine			C4H12N2	CN(C)CCN	DILRJUIACXKSQE-UHFFFAOYSA-N	No	-0.7	88.1	0
23569207	d-rhamnofuranose			C6H12O5	CC(C1C(C(C(O1)O)O)O)O	AFNUZVCFKQUDBJ-GASJEMHNSA-N	No	-1.5	164.068	0
54766013	1352608-82-2			C22H18FN7	CC1=CC=CC(=N1)C2=C(N=C(N2)CNC3=CC=CC=C3F)C4=CN5C(=NC=N5)C=C4	FJCDSQATIJKQKA-UHFFFAOYSA-N	No	3.2	399.161	0
44605616	TGR5 Receptor Agonist			C18H14Cl2N2O2	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N(C)C3=CC=C(C=C3)Cl	IGRCWJPBLWGNPX-UHFFFAOYSA-N	No	4.7	360.043	0
439990	Sequoyitol	"C03365;C05163"	HMDB0031449	C7H14O6	COC1C(C(C(C(C1O)O)O)O)O	DSCFFEYYQKSRSV-MVWKSXLKSA-N	No	-3.2	194.079	0
11966109	ent-Kaurene			C20H32	CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C	ONVABDHFQKWOSV-HPUSYDDDSA-N	No	6.9	272.25	0
52988261	3,4-Dimethylmethcathinone			C12H17NO	CC1=C(C=C(C=C1)C(=O)C(C)NC)C	IBZRXTVDTGVBIS-UHFFFAOYSA-N	No	2.3	191.131	0
81260	Undecaethylene glycol			C22H46O12	C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O	PSVXZQVXSXSQRO-UHFFFAOYSA-N	No	-2.6	502.299	0
9895923	H-Ser-Leu-Ile-Gly-Arg-Leu-OH			C29H55N9O8	CCC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)N	CNOKQOBEMGIIAH-JYAZKYGWSA-N	No	-3	657.417	0
58423153	AZD1208			C21H21N3O2S	C1CC(CN(C1)C2=C(C=CC=C2C=C3C(=O)NC(=O)S3)C4=CC=CC=C4)N	MCUJKPPARUPFJM-UWCCDQBKSA-N	No	3.6	379.135	0
20112083	4-NITRO-3-(OCTANOYLOXY)BENZOIC ACID			C15H19NO6	CCCCCCCC(=O)OC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]	VDCATWRTRISVBZ-UHFFFAOYSA-N	No	4	309.121	0
124088	Amdoxovir	D02890		C9H12N6O3	C1C(OC(O1)CO)N2C=NC3=C2N=C(N=C3N)N	RLAHNGKRJJEIJL-RFZPGFLSSA-N	No	-1.2	252.097	0
145849	Acridine, 9-((4-(dimethylamino)butyl)amino)-3-nitro-, dihydrochloride			C19H24Cl2N4O2	CN(C)CCCCNC1=C2C=CC(=CC2=NC3=CC=CC=C31)[N+](=O)[O-].Cl.Cl	MDTDCJZYLQRIFA-UHFFFAOYSA-N	Yes	NA	410.128	0
3035404	TAPI-0			C24H32N4O5	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)N	CRCPLBFLOSEABN-VBSNWNEZSA-N	No	1.9	456.237	0
114681	2-Ethyl-3-hydroxy-6-methylpyridine			C8H11NO	CCC1=C(C=CC(=N1)C)O	JPGDYIGSCHWQCC-UHFFFAOYSA-N	No	1.7	137.084	0
122298	mexidol			C12H17NO5	CCC1=C(C=CC(=N1)C)O.C(CC(=O)O)C(=O)O	IKMNOGHPKNFPTK-UHFFFAOYSA-N	Yes	NA	255.111	0
101686465	Brilliant Yellow			C26H18N4Na2O8S2	C1=CC(=CC=C1N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-].[Na+].[Na+]	YLDIUICHQPKMNH-ZFEDVODKSA-L	Yes	NA	624.036	0
5320961	Rhein-8-glucoside			C21H18O11	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4C2=O)C(=O)O)O	WYKUTTFFZMQCGO-HTRBZNBPSA-N	No	0.4	446.085	0
101671038	Hypaconine			C24H39NO8	CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)COC	BQTYHFZQSAKNQU-JBHPJWCOSA-N	No	-1.9	469.268	0
25033784	Chrysophanol glucuronide			C21H18O10	CC1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	LLBDMOMQVJJRNA-ZFORQUDYSA-N	No	1.5	430.09	0
101671037	Mesaconine			C24H39NO9	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	GQRPJUIKGLHLLN-ZQPZIZOTSA-N	No	-2.9	485.262	0
5321977	Torachrysone	C17672	HMDB0038473	C14H14O4	CC1=C(C(=C2C(=C1)C=C(C=C2O)OC)O)C(=O)C	BIJOPUWEMBBDEG-UHFFFAOYSA-N	No	3	246.089	0
9797957	uPA Inhibitor			C9H8ClIN2S	C1=CC2=C(C=C(S2)C(=N)N)C(=C1)I.Cl	LSGFKADNXDPWBF-UHFFFAOYSA-N	Yes	NA	337.914	0
564767	2-(pyridin-3-yl)acetamide			C7H8N2O	C1=CC(=CN=C1)CC(=O)N	YDHIMEXEGOCNHU-UHFFFAOYSA-N	No	-0.7	136.064	0
21640973	SCHEMBL2673018			C7H9ClN2O	C1=CC(=CN=C1)CC(=O)N.Cl	KUSUXFGNEYKWOE-UHFFFAOYSA-N	Yes	NA	172.04	0
26929	Decimemide			C19H31NO4	CCCCCCCCCCOC1=C(C=C(C=C1OC)C(=O)N)OC	REYUZOLYIOQRIG-UHFFFAOYSA-N	No	5.2	337.225	0
45487205	CHEMBL583253			C21H21ClO5	CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)CC(O4)CCl	GICGMJBYHLLYIK-UHFFFAOYSA-N	No	3.8	388.108	0
129851342	3,5-bis[(2-fluorophenyl)methylene]-4-piperidinone acetate			C21H17F2NO3	CC(=O)ON1CC(=CC2=CC=CC=C2F)C(=O)C(=CC3=CC=CC=C3F)C1	CEYKNUKVSKNZMQ-ODPUSEOTSA-N	No	3.9	369.118	0
9885748	CHEMBL379849			C19H15F2NO	C1C(=CC2=CC=CC=C2F)C(=O)C(=CC3=CC=CC=C3F)CN1	NIVYQYSNRUIFIF-KAVGSWPWSA-N	No	3.4	311.112	0
12358972	DEXMECAMYLAMINE	D10111		C11H21N	CC1(C2CCC(C2)C1(C)NC)C	IMYZQPCYWPFTAG-NGZCFLSTSA-N	No	2.6	167.167	0
10479360	Dihydroartemisinin Glucuronide			C21H32O11	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC5C(C(C(C(O5)C(=O)O)O)O)O)C	ZPXMEOGHWWIMAF-YQWWANEUSA-N	No	1.2	460.194	0
100780	Nepodin	C09954		C13H12O3	CC1=C(C(=C2C(=C1)C=CC=C2O)O)C(=O)C	DMLHPCALHMPJHS-UHFFFAOYSA-N	No	3.1	216.079	0
70676303	GNE-317			C19H22N6O3S	CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)C5(COC5)OC	XOZLHJMDLKDZAL-UHFFFAOYSA-N	No	0.5	414.147	0
67348270	SCHEMBL2284853			C16H28N4O8	C1CCCNNNNC(C(CC1)(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O	HMBBALYNQVZQPZ-UHFFFAOYSA-N	No	-10.1	404.191	0
16039797	AZD1656			C24H26N6O5	CC1=CN=C(C=N1)NC(=O)C2=CC(=CC(=C2)OC(C)COC)OC3=NC=C(N=C3)C(=O)N4CCC4	FJEJHJINOKKDCW-INIZCTEOSA-N	No	1.3	478.196	0
33022	Glyceryl monooleate			C21H40O4	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O	RZRNAYUHWVFMIP-UHFFFAOYSA-N	No	6.5	356.293	0
12000240	Emricasan	D10004		C26H27F4N3O7	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)C	SCVHJVCATBPIHN-SJCJKPOMSA-N	No	3.6	569.179	0
66993057	3,5-Bis(2-fluorobenzylidene)-4-piperidone			C19H15F2NO	C1C(=CC2=CC=CC=C2F)C(=O)C(=CC3=CC=CC=C3F)CN1	NIVYQYSNRUIFIF-UHFFFAOYSA-N	No	3.4	311.112	0
57989831	UNII-K8LO461TMR			C23H18F3N5O4S2	CC(C)(C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F)C(=O)O	HYPIMGBMLINCMM-UHFFFAOYSA-N	No	3.5	549.075	0
58345847	Desmethyl dabrafenib			C22H18F3N5O2S2	CC(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F	MQEHPCURISZMGR-UHFFFAOYSA-N	No	4.2	505.085	0
123673	anisodine			C17H21NO5	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O	JEJREKXHLFEVHN-VVQNWZRJSA-N	No	0.6	319.142	0
21629996	2'-Acetylacteoside			C31H38O16	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O	ALERZNQPBWWLMW-OMRKUVHCSA-N	No	0.1	666.216	0
6442891	Syringalide A			C23H26O10	C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O	PXAALZXMCCZTKN-WDIXTDMMSA-N	No	0.9	462.153	0
5315651	Campneoside			C30H38O16	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCC(C4=CC(=C(C=C4)O)O)OC)O)O)O)O	OWIYIDLFNMCIFO-HGTLEYCVSA-N	No	-1.1	654.216	0
121991	nicotinate mononucleotide			C11H14NO9P	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)[O-]	JOUIQRNQJGXQDC-ZYUZMQFOSA-N	No	-2.1	335.041	0
87252451	SCHEMBL1506742			C18H34O5	CCCCCC(CCC(C(CCCCCC=CC(=O)O)O)O)O	QOQZBXWYKMUHKK-FMIVXFBMSA-N	No	3.5	330.241	0
21896570	phenylcarbamate			C7H6NO2-	C1=CC=C(C=C1)NC(=O)[O-]	PWXJULSLLONQHY-UHFFFAOYSA-M	No	1.9	136.04	-1
16122583	300657-03-8			C31H26N2O3	CCC1=C(C(=NN1C2=CC=CC=C2C3=CC(=CC=C3)OCC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5	SJRVJRYZAQYCEE-UHFFFAOYSA-N	No	7.2	474.194	0
11414799	827031-83-4	D10029		C17H17N3O	CC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC	SNHCRNMVYDHVDT-UHFFFAOYSA-N	No	3.9	279.137	0
71652162	Reltecimod			C46H72N10O15S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(C)N	VRNHFZYMPDKTBS-WYUJEMNCSA-N	No	-2.7	1036.49	0
443201	1-deoxy-D-xylulose 5-phosphate	C11437	HMDB0001213	C5H11O7P	CC(=O)C(C(COP(=O)(O)O)O)O	AJPADPZSRRUGHI-RFZPGFLSSA-N	No	-3.1	214.024	0
122038	Fluorescein-5-maleimide			C24H13NO7	C1=CC2=C(C=C1N3C(=O)C=CC3=O)C(=O)OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O	AYDAHOIUHVUJHQ-UHFFFAOYSA-N	No	2.5	427.069	0
102496082	Anthracimycin			C25H32O4	CC1C=CC=CC(OC(=O)C(C(=O)C=C(C2C1C=CC3C2CC=C(C3)C)O)C)C	MHXKMAAKEHGISP-MROKOONJSA-N	No	4.9	396.23	0
71738021	CHEMBL3126124			C23H25F3N4O2	CN(C)C1=C(C=C2C(=C1)N=C(N2)C3CCCCC3)NC(=O)C4=CC=C(C=C4)OC(F)(F)F	YZYYZBRKKQNWIR-UHFFFAOYSA-N	No	5.8	446.193	0
101812	2',3'-Cyclic AMP	C02353		C10H12N5O6P	C1=NC2=C(C(=N1)N)N=CN2C3C4C(C(O3)CO)OP(=O)(O4)O	KMYWVDDIPVNLME-KQYNXXCUSA-N	No	-2.6	329.053	0
177339	APC-366			C22H29ClN6O4	C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(=O)N.Cl	IZLPTTJTHFFFJF-QJHJCNPRSA-N	Yes	NA	476.194	0
195511	pdCpA			C19H26N8O13P2	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O	UUBWXCHLJHRYJT-LNAOLWRRSA-N	No	-5.8	636.109	0
53443082	2-aminoethyl methanethiosulfonate			C3H9NO2S2	CS(=O)(=S)OCCN	HKERMLQDWIEJQS-UHFFFAOYSA-N	No	0.4	155.007	0
107933	MTSET			C6H16BrNO2S2	C[N+](C)(C)CCSS(=O)(=O)C.[Br-]	DZWJBKUVHJSHAR-UHFFFAOYSA-M	Yes	NA	276.981	0
2049	Tyrphostin AG 1296			C16H14N2O2	COC1=C(C=C2C(=C1)N=CC(=N2)C3=CC=CC=C3)OC	QNOXYUNHIGOWNY-UHFFFAOYSA-N	No	2.8	266.106	0
101946321	Chromium arsenic			AsCr	[Cr].[As]	OTJXRUHUGBSPCL-UHFFFAOYSA-N	Yes	NA	126.862	0
89859	Aluminum arsenide			AlAs	[Al]#[As]	MDPILPRLPQYEEN-UHFFFAOYSA-N	No	NA	101.903	0
83473	Rubidium fluoride			FRb	[F-].[Rb+]	AHLATJUETSFVIM-UHFFFAOYSA-M	Yes	NA	103.91	0
44816934	NVS-CRF38			C19H21N5O2	CC1=C(C=CC(=C1)OC)C2=C(OC3=C(C(=NN23)C)N4C(=NC(=N4)C)C)C	MEICIUGVENCLKP-UHFFFAOYSA-N	No	3.8	351.17	0
10943937	7H-Indolo[2,3-c]quinoline			C15H10N2	C1=CC=C2C(=C1)C3=C(N2)C=NC4=CC=CC=C43	VXCGARZMMCNONL-UHFFFAOYSA-N	No	3.7	218.084	0
164563	7H-Pyrido[3,2-c]carbazole			C15H10N2	C1=CC=C2C(=C1)C3=C(N2)C=CC4=C3N=CC=C4	MZXDPTWGJXNUMW-UHFFFAOYSA-N	No	3.7	218.084	0
45111216	CHEMBL2206942			C15H17F3N2O2	C1COC(=O)C1N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F	MAHBIUDTZHOGOI-UHFFFAOYSA-N	No	2.8	314.124	0
6449107	Rupatadine fumarate	D08497		C30H30ClN3O4	CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2.C(=CC(=O)O)C(=O)O	JYBLCDXVHQWMSU-WLHGVMLRSA-N	Yes	NA	531.192	0
644030	DY131			C18H21N3O2	CCN(CC)C1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)O	WLKOCYWYAWBGKY-UHFFFAOYSA-N	No	3.1	311.163	0
9821539	(-)-Praeruptorin A			C21H22O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	XGPBRZDOJDLKOT-YRCPKEQFSA-N	No	3.1	386.137	0
453844	40733-27-5			C16H28N2O5Si	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O[Si](C)(C)C(C)(C)C	QAPSNMNOIOSXSQ-YNEHKIRRSA-N	No	NA	356.177	0
76684239	Antibiotic-202			C35H39NO11	CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#CC4C(C(C(C(O4)CO)O)O)O)C5=C2C=C(C=C5)C#CC6C(C(C(C(O6)CO)O)O)O	SFHMWDMKUYVSQJ-VECBPBMLSA-N	No	-0.8	649.252	0
518924	Zinc phthalocyanine			C32H16N8Zn	C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Zn+2]	PODBBOVVOGJETB-UHFFFAOYSA-N	Yes	NA	576.079	0
24812808	Imeglimin			C6H13N5	CC1N=C(NC(=N1)N(C)C)N	GFICWFZTBXUVIG-SCSAIBSYSA-N	No	-1	155.117	0
333013	82588-41-8			C12H7ClN2OS	C1=CC(=CC=C1C2=C(N3C=CSC3=N2)C=O)Cl	DDZYUQDDVHXBIQ-UHFFFAOYSA-N	No	3.9	261.997	0
9600409	CITCO	C15639		C19H12Cl3N3OS	C1=CC(=CC=C1C2=C(N3C=CSC3=N2)C=NOCC4=CC(=C(C=C4)Cl)Cl)Cl	ZQWBOKJVVYNKTL-AUEPDCJTSA-N	No	7.3	434.977	0
160051	Welchol			C31H67Cl3N4O	CCCCCCCCCCNCC=C.C[N+](C)(C)CCCCCCNCC=C.C=CCN.C1C(O1)CCl.Cl.[Cl-]	VTAKZNRDSPNOAU-UHFFFAOYSA-M	Yes	NA	616.438	0
73571	Sakuranetin	C09833	HMDB0030090	C16H14O5	COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	No	2.7	286.084	0
5281804	Prunetin	C10521	HMDB0034127	C16H12O5	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O	KQMVAGISDHMXJJ-UHFFFAOYSA-N	No	3	284.068	0
205536	Muscimol hydrobromide			C4H7BrN2O2	C1=C(ONC1=O)CN.Br	OPZOJWHOZRKYQX-UHFFFAOYSA-N	Yes	NA	193.969	0
134930	Sodium selenite pentahydrate			H10Na2O8Se	O.O.O.O.O.[O-][Se](=O)[O-].[Na+].[Na+]	TUANAMBRHOLYTH-UHFFFAOYSA-L	Yes	NA	263.934	0
11245456	CDPPB			C23H16N4O	C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=CC(=C3)C#N)C4=CC=CC=C4	BKUIZWILNWHFHD-UHFFFAOYSA-N	No	4.4	364.132	0
119391	1,3,4-Thiadiazole			C2H2N2S	C1=NN=CS1	MBIZXFATKUQOOA-UHFFFAOYSA-N	No	0.4	85.994	0
129628391	amphotericin b mic			C49H76N2O18	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O.CN=C=O	NBBDAFKUIYRLSM-QOSNUSMYSA-N	Yes	NA	980.509	0
6445091	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-KAJWKRCWSA-N	No	5.4	769.44	0
24758	SODIUM HYDRIDE			HNa	[H-].[Na+]	BZKBCQXYZZXSCO-UHFFFAOYSA-N	Yes	NA	23.998	0
6436173	Rifaximin	D02554		C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-XRCRFVBUSA-N	No	6.9	785.352	0
9837310	7-hydroxy-3,4-dihydrocadalin			C15H20O	CC1=CCC(C2=CC(=C(C=C12)O)C)C(C)C	YZHICMXANUYYLB-UHFFFAOYSA-N	No	4.1	216.151	0
57521363	CHEMBL2171309			C29H35N3O3	COC1=C(C=CC(=C1)C=CC(=O)NCCCCCCNC2=C3CCCCC3=NC4=CC=CC=C42)O	KKKODFFFJFQMSI-BMRADRMJSA-N	No	5.8	473.268	0
108898	2,2-bis(methylsulfonyl)propane			C5H12O4S2	CC(C)(S(=O)(=O)C)S(=O)(=O)C	YBSYYLRYPMFRNL-UHFFFAOYSA-N	No	-0.3	200.018	0
66591	86-92-0			C11H12N2O	CC1=NN(C(=O)C1)C2=CC=C(C=C2)C	IOQOLGUXWSBWHR-UHFFFAOYSA-N	No	1.6	188.095	0
23652686	FLORBENAZINE			C21H32FNO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OCCCF	GNKGXQHHUUEYQV-BHIYHBOVSA-N	No	3.9	365.237	0
9843744	CI-1044			C23H19N5O2	C1CN2C(=O)C(N=C(C3=CC(=CC1=C32)N)C4=CC=CC=C4)NC(=O)C5=CN=CC=C5	XGXOSJSGDNPEEF-NRFANRHFSA-N	No	2	397.154	0
13424663	96392-15-3			C19H21N5O4	C1CC2=CC=CC=C2C1NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O	FSKMJUWPFLDDRS-BYMDKACISA-N	No	1.5	383.159	0
51001696	Dapaconazole			C19H15Cl2F3N2O	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)C(F)(F)F	FUAHXHWSMYFWGE-UHFFFAOYSA-N	No	5.6	414.051	0
102139399	N-Eicosapentaenoylethanolamide			C22H35NO2	CCCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCO	WXLVTVRMTDZIMJ-JEBPEJKESA-N	No	4.9	345.267	0
439499	Daphnin	C01421		C15H16O9	C1=CC(=C(C2=C1C=CC(=O)O2)O)OC3C(C(C(C(O3)CO)O)O)O	HOIXTKAYCMNVMY-PVOAASPHSA-N	No	-0.6	340.079	0
9922096	D-Glutamic acid, 4-hydroxy-4-(1H-indol-3-ylmethyl)-, (4R)-			C14H16N2O5	C1=CC=C2C(=C1)C(=CN2)CC(CC(C(=O)O)N)(C(=O)O)O	RMLYXMMBIZLGAQ-QMTHXVAHSA-N	No	-2.2	292.106	0
210852	2-(3-amino-2,4,6-triiodophenyl)propanoic acid			C9H8I3NO2	CC(C1=C(C(=C(C=C1I)I)N)I)C(=O)O	ZSBOXQIYDXCBKN-UHFFFAOYSA-N	No	3.2	542.769	0
22872520	l-leucine l-valine			C11H24N2O4	CC(C)CC(C(=O)O)N.CC(C)C(C(=O)O)N	IKCHUKJXPNYDLP-VDQHJUMDSA-N	Yes	NA	248.174	0
12442845	Soyasapogenol M4		HMDB0034505	C30H50O4	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)CO)O)C)C	CDDWAYFUFNQLRZ-UHFFFAOYSA-N	No	5.8	474.371	0
115012	Soyasapogenol B	C08980		C30H50O3	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O)C)C	YOQAQNKGFOLRGT-UXXABWCISA-N	No	7	458.376	0
73074	Methyl phaeophorbide			C36H38N4O5	CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC)C4=N3)C(=O)OC)O)C)C	HUXSMOZWPXDRTN-UHFFFAOYSA-N	No	3.1	606.284	0
44243402	CKD-516 free base			C26H28N6O5S	CC(C)C(C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)N4C=NC=N4)N	UKKRUIXIDCWALA-QFIPXVFZSA-N	No	3.6	536.184	0
171092	2-(NONYLPHENOXY)ETHANOL			C17H28O2	CCCCCCCCCC1=CC=CC=C1OCCO	IEORSVTYLWZQJQ-UHFFFAOYSA-N	No	5.8	264.209	0
122130690	Bulleyaconitine A			C35H49NO9	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6C(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC	YRECILNLFWZVRM-GAHMKKQJSA-N	No	2.5	627.341	0
71448931	Handelin	C17613		C32H40O8	CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3	SZQWAXGDCUONOB-RJRCOPBWSA-N	No	2.9	552.272	0
44145344	Xyotax			C52H60N2O18	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.C(CC(=O)O)C(C(=O)O)N	ZPUHVPYXSITYDI-HEUWMMRCSA-N	Yes	NA	1000.384	0
465951	Sutezolid	D10167		C16H20FN3O3S	CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCSCC3)F	FNDDDNOJWPQCBZ-ZDUSSCGKSA-N	No	1.5	353.121	0
5318214	Hydroxygenkwanin		HMDB0037339	C16H12O6	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O	RRRSSAVLTCVNIQ-UHFFFAOYSA-N	No	1.7	300.063	0
65937	Dexloxiglumide			C21H30Cl2N2O5	CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl	QNQZBKQEIFTHFZ-GOSISDBHSA-N	No	3.9	460.153	0
9824131	Ilepatril			C22H28N2O5S	CC(C)C(C(=O)NC1CC2=CC=CC=C2C3CCCC(N3C1=O)C(=O)O)SC(=O)C	FXKFFTMLFPWYFH-RDGPPVDQSA-N	No	3	432.172	0
100582	Thiiranepropanenitrile		HMDB0038460	C5H7NS	C1C(S1)CCC#N	ZAGXORSINWAUSP-UHFFFAOYSA-N	No	0.8	113.03	0
11604	4-PENTENENITRILE			C5H7N	C=CCCC#N	CFEYBLWMNFZOPB-UHFFFAOYSA-N	No	1	81.058	0
148822	Thiiranebutanenitrile		HMDB0031337	C6H9NS	C1C(S1)CCCC#N	GWYOVZVXBRVBBE-UHFFFAOYSA-N	No	1.1	127.046	0
123222	5-Hexenenitrile			C6H9N	C=CCCCC#N	UNAQSRLBVVDYGP-UHFFFAOYSA-N	No	1.4	95.073	0
156867	Pyronaridine Tetraphosphate			C29H44ClN5O18P4	COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NC4=CC(=C(C(=C4)CN5CCCC5)O)CN6CCCC6.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O	YKUQEKXHQFYULM-UHFFFAOYSA-N	Yes	NA	909.132	0
15020788	Blonanserin C			C21H26FN3	C1CCCC2=C(CC1)C(=CC(=N2)N3CCNCC3)C4=CC=C(C=C4)F	DCXNWKJBGWQTRN-UHFFFAOYSA-N	No	4.7	339.211	0
15020803	SCHEMBL7325078			C25H34FN3	CCCCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)F	ZTVXNUVIKIEUSZ-UHFFFAOYSA-N	No	6.4	395.274	0
9872	2,2,3,3,3-Pentafluoro-1-propanol			C3H3F5O	C(C(C(F)(F)F)(F)F)O	PSQZJKGXDGNDFP-UHFFFAOYSA-N	No	1.2	150.01	0
10366	Pyridine-3,5-dicarboxylic acid			C7H5NO4	C1=C(C=NC=C1C(=O)O)C(=O)O	MPFLRYZEEAQMLQ-UHFFFAOYSA-N	No	-0.1	167.022	0
29698	megazol			C6H6N6O2S	CN1C(=CN=C1C2=NN=C(S2)N)[N+](=O)[O-]	VDZZTXBMKRQEPO-UHFFFAOYSA-N	No	0	226.027	0
157277	NIMBANDIOL			C26H32O7	CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4O)C(C=CC5=O)(C)O)C)CC(=O)OC)C	PFQPGZDVNHHXLR-DRHPPGAKSA-N	No	0.9	456.215	0
159573	28-Deoxonimbolide			C27H32O6	CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OCC6(C=CC5=O)C)C)CC(=O)OC)C	CWGBIWRWBCYASK-DVTNSOTCSA-N	No	2.4	452.22	0
46893585	AZD3514			C25H32F3N7O2	CC(=O)N1CCN(CC1)CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5C(F)(F)F)CC4	JMEYDSHPKCSIJC-UHFFFAOYSA-N	No	1.7	519.257	0
16130489	Dermaseptin			C152H257N43O44S2	CCC(C)C(C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(C)C)NC(=O)C(C)N	YFHLIDBAPTWLGU-CTKMSOPVSA-N	No	-12.2	3453.867	0
11526696	Ulimorelin	D09981		C30H39FN4O4	CC1CNC(C(=O)N(C(C(=O)NC(C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CC4	WGYPAJVJMXQXTR-ABNZCKJZSA-N	No	3.8	538.296	0
23631116	yil-781			C24H28FN3O2	CC1=NC2=C(C=C(C=C2)OC3=CC=C(C=C3)F)C(=O)N1CC4CCCN(C4)C(C)C	FRKXOBMDEXCHHD-SFHVURJKSA-N	No	4.1	409.217	0
129720773	calcitriol phosphate			C27H41O7P	CC(CCCC(C)(C)O)C1C2(CCCC(=CC=C3CC(CC(C3=C)O)O)C2C4C15OP(=O)(O4)O5)C	PRJNGGUUODVZCC-UXKCOMDSSA-N	No	2.9	508.259	0
447212	Asparaginamide			C4H9N3O2	C(C(C(=O)N)N)C(=O)N	DSLBDPPHINVUID-REOHCLBHSA-N	No	-1.8	131.069	0
24892764	Dehydrodolichol diphosphate	"C05859;C17435"	HMDB0060469	C25H44O7P2	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C	JMVSBFJBMXQNJW-PSTDWBAXSA-N	No	6.3	518.256	0
604482	2-(QUINOLIN-3-YL)ACETIC ACID			C11H9NO2	C1=CC=C2C(=C1)C=C(C=N2)CC(=O)O	GQOJGBVTUSRBPQ-UHFFFAOYSA-N	No	1.6	187.063	0
11990852	Propyrisulfuron			C16H18ClN7O5S	CCCC1=NN2C(=NC(=C2S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC)Cl)C=C1	PYCINWWWERDNKE-UHFFFAOYSA-N	No	2.7	455.078	0
7344	ETHYL LACTATE		HMDB0040735	C5H10O3	CCOC(=O)C(C)O	LZCLXQDLBQLTDK-UHFFFAOYSA-N	No	0.2	118.063	0
6438155	Reduced lantadene A			C35H54O5	CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O)(C)C	BJFLQQFMBZHWKK-LQJUYVCFSA-N	No	8.1	554.397	0
24757913	LARGAZOLE			C29H42N4O5S3	CCCCCCCC(=O)SCCC=CC1CC(=O)NCC2=NC(=CS2)C3=NC(CS3)(C(=O)NC(C(=O)O1)C(C)C)C	AXESYCSCGBQJBL-SZPBEECKSA-N	No	5.5	622.232	0
56663191	Largazole Thiol			C21H28N4O4S3	CC(C)C1C(=O)OC(CC(=O)NCC2=NC(=CS2)C3=NC(CS3)(C(=O)N1)C)C=CCCS	VEDPEVJAYWVUSJ-FJNFOTEGSA-N	No	2.3	496.127	0
9833984	Lesogaberan			C3H8FNO2P+	C(C(C[P+](=O)O)F)N	WVTGPBOMAQLPCP-GSVOUGTGSA-O	No	-1.4	140.028	1
10080320	Phosphoramidite			H2NO2P-2	NP([O-])[O-]	LLKYUHGUYSLMPA-UHFFFAOYSA-N	No	-2	78.982	-2
16122663	Mericitabine	D10477		C18H26FN3O6	CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)(C)F)OC(=O)C(C)C	MLESJYFEMSJZLZ-MAAOGQSESA-N	No	1.3	399.181	0
9913968	Malonyldaidzin	C16191		C24H22O12	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O	MTXMHWSVSZKYBT-ASDZUOGYSA-N	No	0.4	502.111	0
3610995	CHEMBL2036163			C26H27ClN2	CC(C)CC1=CC=C(C=C1)C(C)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4Cl	RSOFSWHYZCGXSL-UHFFFAOYSA-N	No	7.5	402.186	0
23666118	Micafungin sodium	"D02465;C15819"		C56H70N9NaO23S	CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC(=C(C=C7)O)OS(=O)(=O)[O-])O)O)C(CC(=O)N)O)C)O)O)O.[Na+]	KOOAFHGJVIVFMZ-WZPXRXMFSA-M	Yes	NA	1291.42	0
7465	4-Isopropylphenol		HMDB0031446	C9H12O	CC(C)C1=CC=C(C=C1)O	YQUQWHNMBPIWGK-UHFFFAOYSA-N	No	2.9	136.089	0
10082188	hispolon			C12H12O4	CC(=O)C=C(C=CC1=CC(=C(C=C1)O)O)O	QDVIEIMMEUCFMW-QXYPORFMSA-N	No	2	220.074	0
354654	Ferutinin			C22H30O4	CC1=CCC2(CCC(C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C	CYSHNJQMYORNJI-YUVXSKOASA-N	No	4.5	358.214	0
3063228	VUF8430			C4H11N5S	C(CSC(=N)N)N=C(N)N	GSYGTVNTZHFQQH-UHFFFAOYSA-N	No	-1.4	161.074	0
157032	4-Fluoro-3-phenoxybenzoic acid			C13H9FO3	C1=CC=C(C=C1)OC2=C(C=CC(=C2)C(=O)O)F	VLXNXMTVRWIUJZ-UHFFFAOYSA-N	No	3.1	232.054	0
11498596	Obicetrapib			C32H31F9N4O5	CCC1CC(C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)OCCCC(=O)O	NRWORBQAOQVYBJ-GJZUVCINSA-N	No	7.4	722.215	0
157688	Vinflunine			C45H54F2N4O8	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C	NMDYYWFGPIMTKO-ZSRSGXGDSA-N	No	4.4	816.391	0
3247037	heptadecasphinganine			C17H37NO2	CCCCCCCCCCCCCCC(C(CO)N)O	KFQUQCFJDMSIJF-DLBZAZTESA-N	No	5.3	287.282	0
10323393	nymphaeol C			C30H36O6	CC(=CCCC(=CCC1=C(C=CC(=C1O)O)C2CC(=O)C3=C(C(=C(C=C3O2)O)CC=C(C)C)O)C)C	SZHDIKOQLFZADP-XBPZWBIKSA-N	No	7.7	492.251	0
3038505	Daglutril			C31H38N2O6	CCOC(=O)C(CCC1=CC=CC=C1)CC2(CCCC2)C(=O)NC3CCC4=CC=CC=C4N(C3=O)CC(=O)O	XMQODGUTLZXUGZ-RPBOFIJWSA-N	No	4.9	534.273	0
40474	2,2',3,3',5,5',6-HEPTACHLOROBIPHENYL			C12H3Cl7	C1=C(C=C(C(=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl	WCIBKXHMIXUQHK-UHFFFAOYSA-N	No	7.8	393.802	0
6918558	Fesoterodine	D07226	HMDB0015648	C26H37NO3	CC(C)C(=O)OC1=C(C=C(C=C1)CO)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2	DCCSDBARQIPTGU-HSZRJFAPSA-N	No	5.5	411.277	0
9938933	Rotigaptide	D05767		C28H39N7O9	CC(C(=O)NCC(=O)N)NC(=O)CNC(=O)C1CC(CN1C(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)NC(=O)C)O	GFJRASPBQLDRRY-TWTQBQJDSA-N	No	-2.3	617.281	0
81032	Silicon tetraisothiocyanate			C4N4S4Si	C(=N[Si](N=C=S)(N=C=S)N=C=S)=S	NOGBKWXHNPDHFA-UHFFFAOYSA-N	No	NA	259.878	0
23394	6959-48-4			C6H7Cl2N	C1=CC(=CN=C1)CCl.Cl	UZGLOGCJCWBBIV-UHFFFAOYSA-N	Yes	NA	162.996	0
13569	4-Chloro-1-butanol			C4H9ClO	C(CCCl)CO	HXHGULXINZUGJX-UHFFFAOYSA-N	No	0.8	108.034	0
137250088	phloretin isonicotinyl hydrazone			C21H21N3O4	C1=CC(=CC=C1CCC(=NNCC2=CC=NC=C2)C3=C(C=C(C=C3O)O)O)O	HIJRCZCUBGIPID-UHFFFAOYSA-N	No	3.1	379.153	0
73053709	AMG-3969			C21H20F6N4O3S	CC#CC1CN(CCN1C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)C3=CN=C(C=C3)N	SIFKNECWLVONIH-INIZCTEOSA-N	No	3.1	522.116	0
5702690	dids			C16H8N2Na2O6S4	C1=CC(=C(C=C1N=C=S)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-].[Na+].[Na+]	GEPAYBXVXXBSKP-SEPHDYHBSA-L	Yes	NA	497.906	0
25027363	SARIDEGIB	D10324		C29H48N2O3S	CC1CC2C(C(C3(O2)CCC4C5CCC6CC(CCC6(C5CC4=C(C3)C)C)NS(=O)(=O)C)C)NC1	HZLFFNCLTRVYJG-WWGOJCOQSA-N	No	4.6	504.339	0
8570	131-54-4			C15H14O5	COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O	SODJJEXAWOSSON-UHFFFAOYSA-N	No	3.3	274.084	0
9897697	Azelastine hydrochloride mixture with fluticasone propionate			C47H56Cl2F3N3O6S	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF.CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl.Cl	GEVMVZWOOIIINI-KTIJLCEXSA-N	Yes	NA	917.322	0
19754	Methyl propyl sulfide		HMDB0061871	C4H10S	CCCSC	ZOASGOXWEHUTKZ-UHFFFAOYSA-N	No	1.8	90.05	0
86747	Fucosterol			C29H48O	CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	OSELKOCHBMDKEJ-UHFFFAOYSA-N	No	8.9	412.371	0
11179459	TREPROSTINIL DIOLAMINE	D10430		C27H45NO7	CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O.C(CO)NCCO	RHWRWEUCEXUUAV-ZSESPEEFSA-N	Yes	NA	495.32	0
134019	Pixantrone	D05522		C17H19N5O2	C1=CC(=C2C(=C1NCCN)C(=O)C3=C(C2=O)C=NC=C3)NCCN	PEZPMAYDXJQYRV-UHFFFAOYSA-N	No	1	325.154	0
67435898	aza-anthracenedione			C13H7NO2	C1=CC=C2C=C3C(=CC2=C1)C=NC(=O)C3=O	XYENXGAFFXQHIV-UHFFFAOYSA-N	No	2.1	209.048	0
5281680	Quercetagetin	C10122	HMDB0126560	C15H10O8	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O)O	ZVOLCUVKHLEPEV-UHFFFAOYSA-N	No	1.2	318.038	0
11477442	UNII-0SVV6ZD7JQ			C17H14FN6Na2O6P	CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4CC(OC4=O)COP(=O)([O-])[O-])F.[Na+].[Na+]	UAIJRGWLKLRQAH-CURYUGHLSA-L	Yes	NA	494.049	0
23997	Californium			Cf	[Cf]	HGLDOAKPQXAFKI-UHFFFAOYSA-N	No	NA	251.08	0
134827549	Tyr-Leu-Asp-Asn-Tyr			C32H42N6O11	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)N	NWKRLORMEGKCTC-KEOOTSPTSA-N	No	-4.3	686.291	0
134827550	Ser-Pro-Pro-Tyr-Trp-Pro-Tyr			C47H56N8O11	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CO)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N6CCCC6C(=O)NC(CC7=CC=C(C=C7)O)C(=O)O	KHGCYKQUCSJIGT-YJXWTMGESA-N	No	-0.8	908.407	0
418242	3,3-diphenylpyrrolidine			C16H17N	C1CNCC1(C2=CC=CC=C2)C3=CC=CC=C3	LBUQNQBKDPMBFO-UHFFFAOYSA-N	No	3.3	223.136	0
101708461	nitrotyrosin			C9H11N2O5+	C1=CC(=CC=C1CC(C(=O)O)N)O[N+](=O)O	QNIQYEKZNWYXET-QMMMGPOBSA-O	No	-1.4	227.067	1
1971	Ziagen			C14H18N6O	C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N	MCGSCOLBFJQGHM-UHFFFAOYSA-N	No	0.9	286.154	0
91886425	16389-88-1			C2CaMgO6	C(=O)([O-])[O-].C(=O)([O-])[O-].[Mg+2].[Ca+2]	HHSPVTKDOHQBKF-UHFFFAOYSA-J	Yes	NA	183.917	0
9521	Ethylenediamine dihydrochloride			C2H10Cl2N2	C(CN)N.Cl.Cl	OHHBFEVZJLBKEH-UHFFFAOYSA-N	Yes	NA	132.022	0
391848	NSC691436			C9H17NO7S	C1C(NC(S1)C(C(C(C(CO)O)O)O)O)C(=O)O	JEPVUMTVFPQKQE-LMOCSWIWSA-N	No	-5.4	283.073	0
66460	1,1,3,3-Tetramethylguanidine			C5H13N3	CN(C)C(=N)N(C)C	KYVBNYUBXIEUFW-UHFFFAOYSA-N	No	0.4	115.111	0
46174261	LXT-101			C70H93ClN18O12	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CN=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	CRMRBNHNJMIODJ-OIIKBFRESA-N	No	2	1412.691	0
3289	Ethoprophos	C18687		C8H19O2PS2	CCCSP(=O)(OCC)SCCC	VJYFKVYYMZPMAB-UHFFFAOYSA-N	No	3.6	242.056	0
24957011	CHEMBL456029			C19H25IN4O8	C1=CC(=CC=C1NC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)I	LFEGKCKGGNXWDV-KBPBESRZSA-N	No	0.9	564.072	0
163095	Dihydrocitrinone			C13H14O6	CC1C(OC(=O)C2=C1C(=C(C(=C2O)C(=O)O)O)C)C	VVVMDYGNIVXIIG-INEUFUBQSA-N	No	2.9	266.079	0
4713	167869-21-8			C16H13NO3	COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2	QFWCYNPOPKQOKV-UHFFFAOYSA-N	No	2.9	267.09	0
5460529	diazenium			H3N2+	[NH2+]=N	RAABOESOVLLHRU-UHFFFAOYSA-O	No	1.5	31.03	1
123600	Levalbuterol	"C11770;D08124"		C13H21NO3	CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O	NDAUXUAQIAJITI-LBPRGKRZSA-N	No	0.3	239.152	0
136160587	NA			C177H226N60O94P17S17+	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=O)(OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O.CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)S)OP(=S)(O)OCC3C(CC(O3)N4C=NC5=C4N=C(NC5=O)N)OP(=S)(O)OCC6C(CC(O6)N7C=C(C(=O)NC7=O)C)OP(=S)(O)OCC8C(CC(O8)N9C=NC1=C9N=CN=C1N)O	BDYNJJMHYGOHFS-UHFFFAOYSA-P	Yes	NA	5766.557	1
12313579	N-Nornuciferine			C18H19NO2	COC1=C(C2=C3C(CC4=CC=CC=C42)NCCC3=C1)OC	QQKAHDMMPBQDAC-CQSZACIVSA-N	No	3	281.142	0
5319512	O-Nornuciferine		HMDB0030312	C18H19NO2	CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O	AKXOIHNFHOEPHN-UHFFFAOYSA-N	No	2.6	281.142	0
23729485	UNII-70VE4E19Z7			C44H54F2N6O12S2Zn	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Zn+2]	KUQHZGJLQWUFPU-BGRFNVSISA-L	Yes	NA	1024.25	0
176079	Calenduloside E	C08964		C36H56O9	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C	IUCHKMAZAWJNBJ-RCYXVVTDSA-N	No	6.1	632.392	0
130805	5'-phosphoribosyl-N-formylglycinamide	C04376	HMDB0001308	C8H15N2O9P	C(C1C(C(C(O1)NC(=O)CNC=O)O)O)OP(=O)(O)O	VDXLUNDMVKSKHO-XVFCMESISA-N	No	-4.3	314.052	0
129701655	cisplatin-fluorouracil			C4H3N2O2Pt-	C1=C[N-]C(=O)NC1=O.[Pt]	CBHHKFMLQFPQCB-UHFFFAOYSA-M	Yes	NA	305.984	-1
9965615	6-Methylapigenin			C16H12O5	CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O	ZLGRXDWWYMFIGI-UHFFFAOYSA-N	No	2.1	284.068	0
101321313	Echinaticin			C30H26O12	C1=CC(=CC=C1C=CC(=O)OC2C(OC(C(C2O)O)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O	UTUISHMYVAZILQ-BYJCKKJLSA-N	No	2.6	578.142	0
10904256	Apo-12'-lycopenal			C25H34O	CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=O)C)C)C)C	CTKROHWZDNWNMY-MSWJQUEKSA-N	No	8.5	350.261	0
6481236	PSI-6130			C10H14FN3O4	CC1(C(C(OC1N2C=CC(=NC2=O)N)CO)O)F	NYPIRLYMDJMKGW-VPCXQMTMSA-N	No	-1.4	259.097	0
135440402	CNB-001			C27H24N2O4	COC1=C(C=CC(=C1)C=CC2=CC(=NN2C3=CC=CC=C3)C=CC4=CC(=C(C=C4)O)OC)O	QUOCIDQIFWYHLB-QHKWOANTSA-N	No	5.7	440.174	0
9945785	3-p-coumaroylquinic acid		HMDB0029681	C16H18O8	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O	BMRSEYFENKXDIS-QHAYPTCMSA-N	No	-0.1	338.1	0
53378523	Sinotecan			C26H24N2O8	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CCOC(=O)CCC(=O)O)O	XLDGFKQVSSTTES-SANMLTNESA-N	No	0.6	492.153	0
71454201	UNII-5A2M010H3O			C17H21ClFNO2	COC(=O)C1C2CCC(N2CCF)CC1C3=CC=C(C=C3)Cl	YYXOKPOCUHEGJE-JJXSEGSLSA-N	No	3.6	325.124	0
350943	2441-67-0			C24H26N4O8	CCOC(=O)CNC(=O)C1=C2C(=C(C=C1)C)OC3=C(C(=O)C(=C(C3=N2)C(=O)NCC(=O)OCC)N)C	QKQKIELDGNYHKY-UHFFFAOYSA-N	No	1.6	498.175	0
10376459	isourolithin A		HMDB0142418	C13H8O4	C1=CC2=C(C=C1O)C3=C(C=C(C=C3)O)OC2=O	WDGSXHQNUPZEHA-UHFFFAOYSA-N	No	2.3	228.042	0
175505	Triethylamine trihydrofluoride			C6H18F3N	CCN(CC)CC.F.F.F	IKGLACJFEHSFNN-UHFFFAOYSA-N	Yes	NA	161.139	0
9861882	l-arginine l-lysine			C12H28N6O4	C(CCN)CC(C(=O)O)N.C(CC(C(=O)O)N)CN=C(N)N	OGDDUPYYEQZVHV-KDDYFZQKSA-N	Yes	NA	320.217	0
9915350	CLOFARABINE TRIPHOSPHATE			C10H14ClFN5O12P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N=C(N=C2N)Cl	ILZCVFJUTWHERD-AYQXTPAHSA-N	No	-3.7	542.952	0
40582667	Didesmethylescitalopram			C18H17FN2O	C1C2=C(C=CC(=C2)C#N)C(O1)(CCCN)C3=CC=C(C=C3)F	RKUKMUWCRLRPEJ-SFHVURJKSA-N	No	2.3	296.132	0
619101	Glucagon Receptor Antagonist I			C20H30N2OS	CCC(CC)C(=O)NC1=C(C2=C(S1)CC(CC2)C(C)(C)CC)C#N	SWIBDWBSJSJQHL-UHFFFAOYSA-N	No	6.5	346.208	0
192711	CNS-5161			C16H18ClN3S2	CN(C1=CC(=CC=C1)SC)C(=NC2=C(C=CC(=C2)SC)Cl)N	JHVHEDNLONERHY-UHFFFAOYSA-N	No	4.2	351.063	0
9952916	Cetilistat	D09208		C25H39NO3	CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C=C2)C)C(=O)O1	MVCQKIKWYUURMU-UHFFFAOYSA-N	No	9.8	401.293	0
23688904	Potassium hexafluorophosphate			F6KP	F[P-](F)(F)(F)(F)F.[K+]	YZDGRYDIGCWVND-UHFFFAOYSA-N	Yes	NA	183.928	0
160511	Abrine	C02983		C12H14N2O2	CNC(CC1=CNC2=CC=CC=C21)C(=O)O	CZCIKBSVHDNIDH-NSHDSACASA-N	No	-0.5	218.106	0
122810	Destruxin A			C29H47N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C	XIYSEKITPHTMJT-UHFFFAOYSA-N	No	2.3	577.348	0
428373	Destruxin B			C30H51N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)C)C	GNBHVMBELHWUIF-UHFFFAOYSA-N	No	2.8	593.379	0
107863	Destruxin E			C29H47N5O8	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC3CO3)C)C)C(C)C)C	NIAYGGCQOYIHAF-UHFFFAOYSA-N	No	1.2	593.342	0
10093303	TAPI-2			C19H37N5O5	CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C	LMIQCBIEAHJAMZ-RMTCENKZSA-N	No	-0.1	415.279	0
3081729	Europium(III) trisbipyridine cryptate			C42H42EuN12O2+3	C1C2=CC=CC(=N2)C3=NC(=CC=C3)CN4CC5=CC=CC(=N5)C6=NC(=CC=C6)CN1CC7=CC(=CC(=N7)C8=NC(=CC(=C8)C(=O)NCCN)C4)C(=O)NCCN.[Eu+3]	GWQVMPWSEVRGPY-UHFFFAOYSA-N	Yes	NA	899.277	3
656635	Ximelagatran			C24H35N5O5	CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N	ZXIBCJHYVWYIKI-PZJWPPBQSA-N	No	2.2	473.264	0
59718	TA 42			C22H34BrNO3	CCOC(=O)C1(CC[NH+](CC1)CCOC2CCCCC2)C3=CC=CC=C3.[Br-]	LNVBJSRWKZIZAE-UHFFFAOYSA-N	Yes	NA	439.172	0
5033	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-UHFFFAOYSA-N	No	3.4	364.071	0
18546419	alanine amine			C3H8N2O2	CC(C(=O)ON)N	CPFYYCSSFPWSNB-UHFFFAOYSA-N	No	-1.1	104.059	0
5139184	MRS 1706			C27H29N5O5	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C(=O)C	ZKUCFFYOQOJLGT-UHFFFAOYSA-N	No	4.9	503.217	0
129845854	hexachlorocyclopentadienyl-dibromocyclooctane			C13H12Br2Cl6	C1CC(C(C(C(C(C1)(Br)Br)(C2C=CC=C2)Cl)(Cl)Cl)(Cl)Cl)Cl	OZQOUGTVRWVFRK-UHFFFAOYSA-N	No	7.5	539.739	0
101635676	Phenylarsinic acid			C6H7AsO2	C1=CC=C(C=C1)[AsH](=O)O	WAJUCMNAGKFHLB-UHFFFAOYSA-N	No	NA	185.966	0
115049	Pterosin B			C14H18O2	CC1CC2=CC(=C(C(=C2C1=O)C)CCO)C	SJNCSXMTBXDZQA-SECBINFHSA-N	No	2.5	218.131	0
3081005	Aaphg-tfa			C58H84F3N19O15S2	C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)C(CCN=C(N)N)C(C(=O)CNC(=O)C2CC(CN2)O)(C(=O)O)N(C(=O)C(CC3=CC=CS3)N)C(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)C(CC5=CC=CS5)N.C(=O)(C(F)(F)F)O	FNVVQNCLFABNRW-USEXEYBZSA-N	Yes	NA	1407.579	0
23677810	sodium peroxynitrite			NNaO3	N(=O)O[O-].[Na+]	WLBPQQFLRJVMBK-UHFFFAOYSA-M	Yes	NA	84.978	0
15868	9,10-EPOXYSTEARIC ACID	C19418	HMDB0061650	C18H34O3	CCCCCCCCC1C(O1)CCCCCCCC(=O)O	IMYZYCNQZDBZBQ-UHFFFAOYSA-N	No	6.1	298.251	0
166956	trans-9,10-Epoxystearic acid			C18H34O3	CCCCCCCCC1C(O1)CCCCCCCC(=O)O	IMYZYCNQZDBZBQ-IAGOWNOFSA-N	No	6.1	298.251	0
86656470	nitro-oleic acid			C18H33NO4	CCCCCCCCC=CCCCCCCC(C(=O)O)[N+](=O)[O-]	YDIQDTPFXHYJHI-KTKRTIGZSA-N	No	7.2	327.241	0
29746	GEOSMIN	C16286		C12H22O	CC1CCCC2(C1(CCCC2)O)C	JLPUXFOGCDVKGO-TUAOUCFPSA-N	No	3.3	182.167	0
3246903	hepoxilin B3			C20H32O4	CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O	DWNBPRRXEVJMPO-AQCCAAQSSA-N	No	4.3	336.23	0
53436588	eicosatetraenoic acid			C20H32O2	CCCCCCCCCCCC=CC=CC=CC=CC(=O)O	IQLUYYHUNSSHIY-UHFFFAOYSA-N	No	7.8	304.24	0
11566378	(+/-)-14-HDoHE			C22H32O3	CCC=CCC=CCC(C=CC=CCC=CCC=CCCC(=O)O)O	ZNEBXONKCYFJAF-BGKMTWLOSA-N	No	5.1	344.235	0
4257	Mosapramine	D08235		C28H35ClN4O	C1CCN2C(C1)NC(=O)C23CCN(CC3)CCCN4C5=CC=CC=C5CCC6=C4C=C(C=C6)Cl	PXUIZULXJVRBPC-UHFFFAOYSA-N	No	5.4	478.25	0
24823649	GS-9256			C46H56ClF2N6O8PS	CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)OC4CC5C(=O)NC6(CC6CCCCCCCC(C(=O)N5C4)NC(=O)OC7CCCC7)P(=O)(CC8=C(C=CC=C8F)F)O	RFGUWOCFYCYEDM-ZOMNBDOOSA-N	No	8.5	956.327	0
177852	ZD-6169			C17H14F3NO3	CC(C(=O)NC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)(C(F)(F)F)O	LVEDGSIMCSQNNX-INIZCTEOSA-N	No	3.1	337.093	0
165017	Dimethyl phosphoramidate			C2H8NO3P	COP(=O)(N)OC	IPZOLVGIGPKBJL-UHFFFAOYSA-N	No	-1.4	125.024	0
21633857	GNETIN C			C28H22O6	C1=CC(=CC=C1C=CC2=CC3=C(C(C(O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)C(=C2)O)O	KVGHRSAHESCTFR-PDCCCBJGSA-N	No	5.4	454.142	0
101586	Previtamin D2			C28H44O	CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C	XQFJZHAVTPYDIQ-UHFFFAOYSA-N	No	7.2	396.339	0
101703	Lumisterol2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C	DNVPQKQSNYMLRS-NVGLTBPYSA-N	No	7.4	396.339	0
5460703	Vitamin D4	C18192		C28H46O	CC(C)C(C)CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	DIPPFEXMRDPFBK-JPWDPSJFSA-N	No	8.2	398.355	0
517653	1,3-Octadiene		HMDB0040966	C8H14	CCCCC=CC=C	QTYUSOHYEPOHLV-FNORWQNLSA-N	No	3.6	110.11	0
129628060	hydroxypropyl cyclodextrin			C39H66O31	CCC(O)OC1C(C2OC(C1OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(O2)C(O7)CO)O)O)O)O)O)O)O)O)O)O)CO)O	DDVSVNZYAKHPJM-YNMBQWGUSA-N	No	-12	1030.359	0
1949	Ro 48-8071			C23H27BrFNO2	CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C	CMYCCJYVZIMDFU-UHFFFAOYSA-N	No	6.1	447.121	0
24815904	Piromelatine			C17H16N2O4	COC1=CC2=C(C=C1)NC=C2CCNC(=O)C3=CC(=O)C=CO3	PNTNBIHOAPJYDB-UHFFFAOYSA-N	No	1.7	312.111	0
70773	1126-58-5			C7H10ClN3O	C1=CC=[N+](C=C1)CC(=O)NN.[Cl-]	NDXLVXDHVHWYFR-UHFFFAOYSA-N	Yes	NA	187.051	0
129674937	myo-inositol glutamate			C11H17NO10	C1CC(=O)OC2(C(C(C(C(C2(OC(=O)C1N)O)O)O)O)O)O	DXUGHVPTYBWUAV-JDOAQDJOSA-N	No	-4.9	323.085	0
18529	1,2,5,6,9,10-HEXABROMOCYCLODODECANE			C12H18Br6	C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br	DEIGXXQKDWULML-UHFFFAOYSA-N	No	7.1	641.645	0
17815	4-Amino-1-naphthol			C10H9NO	C1=CC=C2C(=C1)C(=CC=C2O)N	ABJQKDJOYSQVFX-UHFFFAOYSA-N	No	2.6	159.068	0
232848	1-PYRENECARBOXALDEHYDE			C17H10O	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C=O	RCYFOPUXRMOLQM-UHFFFAOYSA-N	No	4.5	230.073	0
11248738	SCYPHOSTATIN			C29H43NO5	CCC(C)C=C(C)CC(C)CC(C)C=CC=CC=CC(=O)NC(CC1(C2C(O2)C=CC1=O)O)CO	KSIWZCYBCSQXTA-JPOQAJQISA-N	No	5.6	485.314	0
129635482	IDC-P			C16H22ClIN2O4	CC1=CC(=NC(=C1)C)C.CC1=CC(=NC(=C1)C)C.O=Cl(=O)(=O)OI	OYVRACNFJVPYFG-UHFFFAOYSA-N	Yes	NA	468.031	0
24830990	Sulfanegen			C6H8O6S2	C1C(SCC(S1)(C(=O)O)O)(C(=O)O)O	GYZMXMSJOZUNEQ-UHFFFAOYSA-N	No	-1	239.976	0
104251	4-Hydroxycarbazole			C12H9NO	C1=CC=C2C(=C1)C3=C(N2)C=CC=C3O	UEOHATPGKDSULR-UHFFFAOYSA-N	No	3.5	183.068	0
10131048	Sofinicline	D09382		C10H11Cl2N3	C1C2CN(CC2N1)C3=CC(=C(N=C3)Cl)Cl	MBQYQLWSBRANKQ-IMTBSYHQSA-N	No	2	243.033	0
32348	BPD-I			C18H19N	CN1CC2=CC=CC=C2C3C1C4=CC=CC=C4CC3	RKUPAUHKGCQAHB-ZWKOTPCHSA-N	No	3.5	249.152	0
60205049	SCHEMBL2827382			C22H31F3O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(=O)C(F)(F)F	IKMVINQFSUCUKU-DOFZRALJSA-N	No	7.2	384.228	0
5940264	bromoenol lactone			C16H13BrO2	C1CC(=CBr)OC(=O)C1C2=CC=CC3=CC=CC=C32	BYUCSFWXCMTYOI-ZRDIBKRKSA-N	No	4.2	316.01	0
5354004	24144-92-1			C18H20O4	COC1=CC(=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC	JDBCWSHYEQUBLW-AATRIKPKSA-N	No	4.1	300.136	0
9918381	Rilapladib	D05728		C40H38F5N3O3S	COCCN1CCC(CC1)N(CC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C(=O)CN4C5=CC=CC=C5C(=O)C=C4SCC6=C(C(=CC=C6)F)F	NNBGCSGCRSCFEA-UHFFFAOYSA-N	No	8.1	735.255	0
5382849	3-(3,4,5-trihydroxyphenyl)acrylic acid		"HMDB0125523;HMDB0125584"	C9H8O5	C1=C(C=C(C(=C1O)O)O)C=CC(=O)O	ACEAELOMUCBPJP-OWOJBTEDSA-N	No	0.8	196.037	0
340211	Latifolin			C17H18O4	COC1=CC(=C(C=C1C(C=C)C2=CC=CC=C2O)O)OC	OJVQOGDGFIJYPN-LLVKDONJSA-N	No	3.7	286.121	0
3269787	NA3 Glycan			C76H127N5O56	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)NC(=O)C)OC5C(C(OC(C5O)OC6C(OC(C(C6O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)NC(=O)C)O)CO)CO)OC1C(C(C(C(O1)CO)O)O)O)O	JGFOSCCAWJEWHH-UHFFFAOYSA-N	No	-22.7	2005.724	0
2264	Azasetron	D07481		C17H20ClN3O3	CN1C(=O)COC2=C1C=C(C=C2C(=O)NC3CN4CCC3CC4)Cl	WUKZPHOXUVCQOR-UHFFFAOYSA-N	No	1.6	349.119	0
120203	Perfluorodecane			C10F22	C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	BPHQIXJDBIHMLT-UHFFFAOYSA-N	No	7.8	537.965	0
67636	335-77-3			C10HF21O3S	C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	HYWZIAVPBSTISZ-UHFFFAOYSA-N	No	6.4	599.931	0
3025986	345627-80-7			C17H24N4O2S2	CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3	OUSFTKFNBAZUKL-UHFFFAOYSA-N	No	3	380.134	0
137175340	25-O-Desacetyl rifabutin		HMDB0060732	C41H56N4O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)O)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	KUJZTIJOBQNKDR-WRIZQKTFSA-N	No	4.3	780.395	0
8914	1-Nonanol	C14696	HMDB0031265	C9H20O	CCCCCCCCCO	ZWRUINPWMLAQRD-UHFFFAOYSA-N	No	4.3	144.151	0
8073	PROPYL FORMATE		HMDB0040253	C4H8O2	CCCOC=O	KFNNIILCVOLYIR-UHFFFAOYSA-N	No	0.8	88.052	0
577022	5H-pyrrolo[3,2-d]pyrimidine			C6H5N3	C1=CNC2=CN=CN=C21	KDOPAZIWBAHVJB-UHFFFAOYSA-N	No	0.4	119.048	0
6450813	Indiplon	D02640		C20H16N4O2S	CC(=O)N(C)C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C(=O)C4=CC=CS4	CBIAWPMZSFFRGN-UHFFFAOYSA-N	No	2.3	376.099	0
16133789	N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(Dimethylamino)propylamino]-3-Oxidanylidene-Propyl]carbamoyl]-1-Methyl-Pyrrol-3-Yl]carbamoyl]-1-Methyl-Pyrrol-3-Yl]carbamoyl]-1-Methyl-Pyrrol-3-Yl]carbamoyl]-1-Methyl-Pyrrol-3-Yl]amino]-4-Oxidanylidene-Butyl]carbamoyl]-1-Methyl-Pyrrol-3-Yl]-1-Methyl-4-[[1-Methyl-4-[(1-Methylimidazol-2-Yl)carbonylamino]pyrrol-2-Yl]carbonylamino]imidazole-2-Carboxamide			C58H71N21O10	CN1C=CN=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=N3)C(=O)NC4=CN(C(=C4)C(=O)NCCCC(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CN(C(=C7)C(=O)NC8=CN(C(=C8)C(=O)NCCC(=O)NCCCN(C)C)C)C)C)C)C)C)C	TUWUDTOJENRSJG-UHFFFAOYSA-N	No	-2.1	1221.569	0
22571	Octocrylene	D05227		C24H27NO2	CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N	FMJSMJQBSVNSBF-UHFFFAOYSA-N	No	7.1	361.204	0
101090548	N-Palmitoylglucosamine			C22H43NO6	CCCCCCCCCCCCCCCC(=O)NC1C(C(C(OC1O)CO)O)O	MGPASPKEZKCJFU-FYKMYLNBSA-N	No	5.6	417.309	0
14055059	4-Nitrophenyl N,N',N''-triacetyl-b-D-chitotriose			C30H44N4O18	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(OC(C(C3O)NC(=O)C)OC4=CC=C(C=C4)[N+](=O)[O-])CO)CO)CO)O)O	UWYYAJFSFHIFNY-WPSUWJFCSA-N	No	-4.7	748.265	0
5281780	3,4-Dicaffeoylquinic acid	C10468	HMDB0030705	C25H24O12	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	UFCLZKMFXSILNL-PSEXTPKNSA-N	No	1.5	516.127	0
9799386	3-O-Feruloylquinic acid	C02572		C17H20O9	COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O	RAGZUCNPTLULOL-KJJWLSQTSA-N	No	-0.1	368.111	0
10177048	4-O-feruloyl-D-quinic acid			C17H20O9	COC1=C(C=CC(=C1)C=CC(=O)OC2C(CC(CC2O)(C(=O)O)O)O)O	VTMFDSJJVNQXLT-XQCMRRNBSA-N	No	-0.1	368.111	0
121596196	CHEBI:132243			C54H81N5O76S11	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)COS(=O)(=O)O)OC8C(C(C(C(O8)C(=O)O)OC9C(C(C(C(O9)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O	DRNXELHHXZJHPN-OCLAHLCRSA-N	No	-20.5	2366.955	0
135623787	guanosinmonophosphat			C10H14N5O8P	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N	RQFCJASXJCIDSX-GIMIYPNGSA-N	No	-3.5	363.058	0
6433095	Clazosentan			C25H23N9O6S	CC1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC(=NC=C3)C4=NNN=N4)OCCO)OC5=CC=CC=C5OC	LFWCJABOXHSRGC-UHFFFAOYSA-N	No	1.6	577.149	0
3033886	130007-47-5			C37H56N6O8S	C1CC(N(C1)C(=O)C(CCCCNC(=O)CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)NC(CCC4=CC=CC=C4)C(=O)O)C(=O)O	LZRYNUIYHHQTRL-NBZVOYHKSA-N	No	0.5	744.388	0
53477616	GAAaa			C14H25N5O6	CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)CN	KFAHJBXSCMRXIA-RBXMUDONSA-N	No	-4.4	359.18	0
11483970	LT175			C21H18O3	C1=CC=C(C=C1)CC(C(=O)O)OC2=CC=C(C=C2)C3=CC=CC=C3	TZTPJJNNACUQQR-FQEVSTJZSA-N	No	5.1	318.126	0
18738120	Aramchol			C44H79NO5	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C	SHKXZIQNFMOPBS-OOMQYRRCSA-N	No	13.1	701.596	0
121494108	Corticorelin ovine triflutate			C207H340F3N59O65S	CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC3=CN=CN3)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)N)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)N.C(=O)(C(F)(F)F)O	XRZGBZQQXTWVCL-AWGBELHDSA-N	Yes	NA	4783.485	0
27282741	5-Bromo-2-ethylbenzo[d]oxazole			C9H8BrNO	CCC1=NC2=C(O1)C=CC(=C2)Br	FEFKLDDJMPFJHS-UHFFFAOYSA-N	No	3.3	224.979	0
132594965	Cystone A			C27H38O5	CC1=CC(=CC(=C1O)CC=C(C)CC(=O)C=C(C)CCC=C(C)C(CC2C(O2)(C)C)O)O	XFVWZFWNPPFZHK-NRBZAOEKSA-N	No	5.5	442.272	0
123445	1-Aminoindan			C9H11N	C1CC2=CC=CC=C2C1N	XJEVHMGJSYVQBQ-UHFFFAOYSA-N	No	1.2	133.089	0
16129710	Teichomycin A2-1			C88H95Cl2N9O33	CCCCCC=CCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O	YMWQIYMUNZBOOV-DOZYEWNNSA-N	No	-0.2	1875.541	0
104556	04/04/4719			C9H21N3O3	C1N(CN(CN1CCO)CCO)CCO	HUHGPYXAVBJSJV-UHFFFAOYSA-N	No	-1.6	219.158	0
148556	3-O-Acetylpinobanksin	C16418		C17H14O6	CC(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	BJYHZSNSMVEQEH-SJORKVTESA-N	No	2.8	314.079	0
20354	phenyl butyrate		HMDB0041612	C10H12O2	CCCC(=O)OC1=CC=CC=C1	IGVPBCZDHMIOJH-UHFFFAOYSA-N	No	2.7	164.084	0
10496	Anemonin			C10H8O4	C1CC2(C13C=CC(=O)O3)C=CC(=O)O2	JLUQTCXCAFSSLD-UHFFFAOYSA-N	No	0.4	192.042	0
23928102	Forsythoside B			C34H44O19	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O	JMBINOWGIHWPJI-UNSOMVRXSA-N	No	-1.7	756.248	0
16735117	Simotinib			C25H26ClFN4O4	COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCN4CC5(CC5)C6(C4)OCCO6	OXWUWXCJDBRCCG-UHFFFAOYSA-N	No	4	500.163	0
59592090	acetone lactate			C6H10O4	CC(C(=O)OCC(=O)C)O	OWNWGPAOTIAELO-UHFFFAOYSA-N	No	-0.4	146.058	0
10130163	67605-85-0	C11837		C8H13NO3	CCCC(=O)NC1CCOC1=O	VFFNZZXXTGXBOG-LURJTMIESA-N	No	0.5	171.09	0
11479675	TCY-NH2			C40H49N7O7	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C=CC3=CC=CC=C3)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)N	XKRAKQXQVIGYQC-PHOSSJRVSA-N	No	2.4	739.369	0
3036085	137915-13-0			C13H18N2O2S2	C1=CC=C(C=C1)CCCNC(=S)SCC(C(=O)O)N	XMEUXBMTQJJHED-NSHDSACASA-N	No	-0.2	298.081	0
104968	N6-Cyclopentyladenosine			C15H21N5O4	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SQMWSBKSHWARHU-FJFSNTMWSA-N	No	0.9	335.159	0
3035755	HA 22			C16H16N2O3	CC1=CC(=O)OC2=NN(C(=C12)C)CC3=CC=C(C=C3)OC	JSKLXDBRUMMHQV-UHFFFAOYSA-N	No	2.4	284.116	0
19675	PIPERACETAZINE	D02679		C24H30N2O2S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO	BTFMCMVEUCGQDX-UHFFFAOYSA-N	No	4	410.203	0
146001	Dipfluzine			C27H29FN2O	C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C(C3=CC=CC=C3)C4=CC=CC=C4	BNUWAVBVXCLUJD-UHFFFAOYSA-N	No	5	416.226	0
18219107	L-Arginine, L-asparaginylglycyl-			C12H23N7O5	C(CC(C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)N)CN=C(N)N	DDPXDCKYWDGZAL-UHFFFAOYSA-N	No	-6.6	345.176	0
353481	nikkomycin z			C20H25N5O10	CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N	WWJFFVUVFNBJTN-UHFFFAOYSA-N	No	-5.6	495.16	0
102163436	IRDye-800CW			C50H55N3Na3O17S4+	CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3=C(C(=CC=C4C(C5=C(N4CCCCCC(=O)ON6C(=O)CCC6=O)C=CC(=C5)S(=O)(=O)O)(C)C)CCC3)OC7=CC=C(C=C7)S(=O)(=O)[O-])CCCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]	PBPMREYPAOZRBU-UHFFFAOYSA-L	Yes	NA	1166.211	1
54759694	GS-6620			C29H37N6O9P	CC(C)C(=O)OC1C(OC(C1(C)O)(C#N)C2=CC=C3N2N=CN=C3N)COP(=O)(NC(C)C(=O)OC(C)C)OC4=CC=CC=C4	YAAQYJCOIFNMKX-RSTNYOGXSA-N	No	2.5	644.236	0
129650655	palmitoyl-dioleoyl-glycerol			C55H102O6	CCCCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCC=CCCCCCCCC)O)O)(C(=O)CCCCCCCC=CCCCCCCCC)O	FXBVMSHSVOUPAO-LBXGSASVSA-N	No	19.8	858.768	0
129703849	palmitoyl-oleoyl-linoleoyl-glycerol			C55H100O6	CCCCCCCCCCCCCCCC(=O)C(CO)(C(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCC=CCCCCC)O)O	OHXNFPWKTMHQRN-FBSASISJSA-N	No	18.9	856.752	0
134607334	GNF-351			C24H27N7	CC1=CN=CC(=C1)C2=NC3=C(C(=N2)NCCC4C=NC5=CC=CC=C45)NCN3C(C)C	JZGCRIORYGICKD-UHFFFAOYSA-N	No	3.8	413.233	0
85613412	Selenosulfate			O3SSe-2	[O-]S(=O)(=O)[Se-]	JNEGBDDYVGXALP-UHFFFAOYSA-L	No	NA	159.873	-2
151403	Aspartylglutamate			C9H14N2O7	C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)N	CKAJHWFHHFSCDT-WHFBIAKZSA-N	No	-4.6	262.08	0
3949	lomerizine			C27H30F2N2O3	COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC	JQSAYKKFZOSZGJ-UHFFFAOYSA-N	No	4.9	468.222	0
132837	L-732,138			C22H18F6N2O3	CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F	BYYQYXVAWXAYQC-IBGZPJMESA-N	No	4.7	472.122	0
92136143	CHEBI:88219			C27H23N5O3	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)NC)N	DCAYZGCTSXLIHO-FYCNXDEQSA-N	No	1.9	465.18	0
9912992	Avosentan			C23H21N5O5S	CC1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC=NC=C3)OC)OC4=CC=CC=C4OC	YBWLTKFZAOSWSM-UHFFFAOYSA-N	No	3.1	479.126	0
60943	Relcovaptan			C28H27Cl2N3O7S	COC1=C(C=C(C=C1)S(=O)(=O)N2C(C(C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCCC5C(=O)N)OC	CEBYCSRFKCEUSW-NAYZPBBASA-N	No	3.8	619.095	0
66582747	CHEMBL3113979			C23H30F3N3O4S2	CC1COCCN1CC2CN(CCN2C3=CC=C(C=C3)C(C)(C(F)(F)F)O)S(=O)(=O)C4=CC=CS4	OJTJLEFGCNYTBQ-RBDMOPTHSA-N	No	3.3	533.163	0
64121	Caffeine salicylate			C15H16N4O5	CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC=C(C(=C1)C(=O)O)O	SVXXBCDDJXZXOZ-UHFFFAOYSA-N	Yes	NA	332.112	0
16760349	Z-YVAD-FMK			C31H39FN4O9	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2	MVPQJUFFTWWKBT-UYDLRUHXSA-N	No	1.9	630.27	0
87165613	FAM-VAD-FMK			C39H39FN4O14	CC(C)C(C(=O)NC(CC(=O)O)C(=O)CF)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C1=CC=CC=C1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O	XJNDWLGDQLIIPN-CCSCYZPPSA-N	No	0.7	806.245	0
129849106	rhamnosyl-di-hexosyl quercetin sulphate			C33H38O28S	CC1C(C(C(C(O1)(C2(C(C(C(OC2(O)OC3=C(OC4=C(C3=O)C(=C5C(=C4OS(=O)(=O)O5)O)OC6(C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)O)O)O)O)O	CWDGCYDHBBUDDZ-DMMYXMMVSA-N	No	-6.7	914.127	0
449880	93798-62-0			C10H24N2S2	CCN(CC)CCN(CCS)CCS	SQCRCKFOMCLOGC-UHFFFAOYSA-N	No	1.6	236.138	0
11321236	Cyclopentanecarboxylic acid, 1-amino-3-borono-			C6H12BNO4	B(C1CCC(C1)(C(=O)O)N)(O)O	VOHZFKLCWSOFRW-UHFFFAOYSA-N	No	NA	173.086	0
9119	Dibenzo[a,l]pyrene	C19174	HMDB0060116	C24H14	C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C6=CC=CC=C6C5=CC=C4	JNTHRSHGARDABO-UHFFFAOYSA-N	No	7.2	302.11	0
90118252	N-Desmethyl-4'-hydroxytamoxifen		HMDB0142439	C25H27NO2	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCNC)C3=CC=C(C=C3)O	KLPBCGLMGLFHNY-OCOZRVBESA-N	No	6.3	373.204	0
16133299	cucurbit[8]uril			C48H48N32O16	C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O	CONWISUOKHSUDR-UHFFFAOYSA-N	No	-9.1	1328.393	0
128870	88404-25-5			C12H11BrO4	COC1=C(C=C2C(=C1)C(=CC(=O)O2)CBr)OC	JGODLBJJCNQFII-UHFFFAOYSA-N	No	2	297.984	0
5281511	Xanthatin	C09601		C15H18O3	CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2	RBRPTFMVULVGIC-ZTIIIDENSA-N	No	2.1	246.126	0
9578124	Tx 54 (enzyme inhibitor)			C13H21IN2O3P+	CC[P+]([O-])(OC(C)C)ON=C(C)C1=C(C=CC=[N+]1C)I	UOKOOKZFUCSNTE-RVDMUPIBSA-N	No	2.8	411.033	1
63224	Febrifugine	C10677		C16H19N3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	FWVHWDSCPKXMDB-LSDHHAIUSA-N	No	0.1	301.143	0
100332	LOLIOLIDE			C11H16O3	CC1(CC(CC2(C1=CC(=O)O2)C)O)C	XEVQXKKKAVVSMW-WRWORJQWSA-N	No	1	196.11	0
21584886	monobutyl ester			C12H13O4-	CCCCOC(=O)C1=CC=CC=C1C(=O)[O-]	YZBOVSFWWNVKRJ-UHFFFAOYSA-M	No	3.8	221.081	-1
69460	1,2,3,4-Tetrahydroquinoline			C9H11N	C1CC2=CC=CC=C2NC1	LBUJPTNKIBCYBY-UHFFFAOYSA-N	No	2.3	133.089	0
156709	Ligustrazine hydrochloride			C8H13ClN2	CC1=C(N=C(C(=N1)C)C)C.Cl	RQKFOGXUTRDQPB-UHFFFAOYSA-N	Yes	NA	172.077	0
22729960	pyrimidine-3-carboxamide			C5H7N3O	C1N=CC=CN1C(=O)N	LPCQBTAOTIZGAE-UHFFFAOYSA-N	No	-1.5	125.059	0
111262	Cholesterol chloroformate			C28H45ClO2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)Cl)C)C	QNEPTKZEXBPDLF-JDTILAPWSA-N	No	10.2	448.311	0
9896434	219923-05-4			C20H24NO8P	CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C=C(C=C3)OP(=O)(O)O)OC)OC)OC	UGBMEXLBFDAOGL-INIZCTEOSA-N	No	1.3	437.124	0
5378284	DECUSSATIN			C16H14O6	COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)OC	VYRIGRQQKUZPEX-UHFFFAOYSA-N	No	3.1	302.079	0
5281661	Swertianin	C10092		C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O	BDBVOZGRVBXANN-UHFFFAOYSA-N	No	2.4	274.048	0
549043	2-Linoleoyl Glycerol			C21H38O4	CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO	IEPGNWMPIFDNSD-UHFFFAOYSA-N	No	5.6	354.277	0
25128145	FILOREXANT	D10345		C24H25FN4O2	CC1CCC(CN1C(=O)C2=C(C=CC(=C2)C)C3=NC=CC=N3)COC4=NC=C(C=C4)F	NPFDWHQSDBWQLH-QZTJIDSGSA-N	No	3.9	420.196	0
3463933	FH535			C13H10Cl2N2O4S	CC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl	AXNUEXXEQGQWPA-UHFFFAOYSA-N	No	3.9	359.974	0
40087	THIDIAZURON	C18812		C9H8N4OS	C1=CC=C(C=C1)NC(=O)NC2=CN=NS2	HFCYZXMHUIHAQI-UHFFFAOYSA-N	No	1.3	220.042	0
208952	ALBACONAZOLE	D09702		C20H16ClF2N5O2	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)Cl	UHIXWHUVLCAJQL-MPBGBICISA-N	No	2.5	431.096	0
171147	3'-(1-Butylphosphoryl)adenosine			C14H22N5O7P	CCCCOP(=O)(O)OC1C(OC(C1O)N2C=NC3=C2N=CN=C3N)CO	RVVKQBUWQFREIE-IDTAVKCVSA-N	No	-0.9	403.126	0
72319	Plumieride	C09797		C21H26O12	CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O	AOPMSFXOYJXDNJ-IRFSQMTFSA-N	No	-1.2	470.142	0
68921	Hydrocortisone aceponate	D06876		C26H36O7	CCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)COC(=O)C	MFBMYAOAMQLLPK-FZNHGJLXSA-N	No	3.3	460.246	0
21862929	SCHEMBL33704			C10H14O4	C=CCC(=O)OCCOC(=O)CC=C	BZUFKMXELVWQIR-UHFFFAOYSA-N	No	1.5	198.089	0
879520	Fasentin			C11H9ClF3NO2	CC(=O)CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F	GNYIJZMBLZXJEJ-UHFFFAOYSA-N	No	3.7	279.027	0
14144565	112521-04-7			C10H9NO2	CC1=C(C(=O)OC2=CC=CC=C12)N	YPLZVJKSYBUKBU-UHFFFAOYSA-N	No	1.4	175.063	0
22990708	hcl-butanol			C4H11ClO	CCCCO.Cl	LMSNZLCSZWZZGU-UHFFFAOYSA-N	Yes	NA	110.05	0
12360756	3,4-dihydroquinazolin-2(1H)-one			C8H8N2O	C1C2=CC=CC=C2NC(=O)N1	CTOUNZIAEBIWAW-UHFFFAOYSA-N	No	0.9	148.064	0
10131132	1421-65-4			C10H14ClNO4	COC(=O)C(CC1=CC(=C(C=C1)O)O)N.Cl	WFGNJLMSYIJWII-FJXQXJEOSA-N	Yes	NA	247.061	0
24762154	IDFP			C15H32FO2P	CCCCCCCCCCCCP(=O)(OC(C)C)F	SFRALHFBKRAJPW-UHFFFAOYSA-N	No	6.3	294.212	0
24238	Kleptose			C42H70O35	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O	WHGYBXFWUBPSRW-FEYSZYNQSA-N	No	-15	1134.37	0
3100886	20149-91-1			C16H10ClNO3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)CCl	FMDOTSUXGLXEGS-UHFFFAOYSA-N	No	3.7	299.035	0
134612426	hydroxytetradecanoylcarnitine			C21H41NO5	C[N+](C)(C)CC(CC(=O)[O-])(C(=O)CCCCCCCCCCCCCO)O	PGYJHPHWAZJFCR-UHFFFAOYSA-N	No	4	387.298	0
65090	Xanthotoxol	C00841	HMDB0029457	C11H6O4	C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O	JWVYQQGERKEAHW-UHFFFAOYSA-N	No	1.6	202.027	0
458010	Heraclenin			C16H14O5	CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C	CTJZWFCPUDPLME-LLVKDONJSA-N	No	2.2	286.084	0
25208	Camphorquinone	C14515		C10H14O2	CC1(C2CCC1(C(=O)C2=O)C)C	VNQXSTWCDUXYEZ-UHFFFAOYSA-N	No	1.5	166.099	0
7471	N,N-Dimethyl-p-toluidine			C9H13N	CC1=CC=C(C=C1)N(C)C	GYVGXEWAOAAJEU-UHFFFAOYSA-N	No	2.8	135.105	0
67648	Diethazine hydrochloride	D02603		C18H23ClN2S	CCN(CC)CCN1C2=CC=CC=C2SC3=CC=CC=C31.Cl	LQZPJQKYAOYUJS-UHFFFAOYSA-N	Yes	NA	334.127	0
60143283	UNII-9AG41L3AOQ			C44H62N6O17	C1=CC(=C(C=C1CCC(=O)NCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)O)CC(=O)O)CC(=O)O)O	QJUIUFGOTBRHKP-LQJZCPKCSA-N	No	-3.9	946.417	0
9799417	432047-72-8			C26H24O2	CCCCCOC1=CC=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43	RSUMDJRTAFBISX-UHFFFAOYSA-N	No	7.5	368.178	0
11198569	CHEMBL189620			C20H25N3O2	C1CC(N(C1)C(=O)C2CCCN2C(=O)CCCC3=CC=CC=C3)C#N	SPXFAUXQZWJGCJ-ROUUACIJSA-N	No	2.3	339.195	0
100657	Diphenyl ditelluride			C12H10Te2	C1=CC=C(C=C1)[Te][Te]C2=CC=CC=C2	VRLFOXMNTSYGMX-UHFFFAOYSA-N	No	NA	411.889	0
66223	Ditellurium			Te2	[Te][Te]	JPIIVHIVGGOMMV-UHFFFAOYSA-N	No	NA	257.811	0
129827077	ascorbic acid citrate			C12H10O13	C1C(=O)OC(C2(OC(=O)CC1(C(=O)O2)O)O)(C3C(=C(C(=O)O3)O)O)O	RALJLUURQSMFJF-NPZQCBBASA-N	No	-3.5	362.012	0
129690041	iron malate			C4H6FeO5	C(C(C(=O)O)O)C(=O)O.[Fe]	SPXHBRXMNUBONR-UHFFFAOYSA-N	Yes	NA	189.956	0
200213	S-Ethylisothiourea hydrobromide			C3H9BrN2S	CCSC(=N)N.Br	SWXXKWPYNMZFTE-UHFFFAOYSA-N	Yes	NA	183.967	0
9951066	Linaprazan			C21H26N4O2	CC1=C(C(=CC=C1)C)CNC2=CC(=CN3C2=NC(=C3C)C)C(=O)NCCO	GHVIMBCFLRTFHI-UHFFFAOYSA-N	No	3.4	366.206	0
9939302	ESTRADIOL AND NORGESTIMATE			C41H55NO5	CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=NO)CCC34.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	FEHBCHOJGXAHKS-FGBPETOVSA-N	Yes	NA	641.408	0
334207	N-Phthaloyl-L-phenylalanine			C17H13NO4	C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O	VAYRSTHMTWUHGE-AWEZNQCLSA-N	No	2.5	295.084	0
11015848	32503-34-7			C24H53NO4S	CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.OS(=O)(=O)[O-]	RULHPTADXJPDSN-UHFFFAOYSA-M	Yes	NA	451.37	0
3007985	Beauvericin A			C46H59N3O9	CCC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C	JQUGYVKOYKGIRB-LAFVCPLGSA-N	No	8.8	797.425	0
9832447	Inolitazone			C27H26N4O4S	CC1=CC(=CC(=C1N)C)OC2=CC3=C(C=C2)N=C(N3C)COC4=CC=C(C=C4)CC5C(=O)NC(=O)S5	JCYNMRJCUYVDBC-UHFFFAOYSA-N	No	4.7	502.167	0
9825070	PIK75			C16H14BrN5O4S	CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)N=CC2=CN=C3N2C=C(C=C3)Br	QTHCAAFKVUWAFI-OCKHKDLRSA-N	No	3.8	450.995	0
6476031	escin Ib	"C08921;D07912"		C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-OXPBSUTMSA-N	No	0.7	1130.551	0
6476033	isoescin Ib			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O	YOSIWGSGLDDTHJ-OXPBSUTMSA-N	No	0.1	1130.551	0
122130662	Escin monosodium salt			C54H84NaO23+	CC(C(C)OC(=O)C)C(=O)OCC12C3CC(C(C1O)OC2CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)(C)C.[Na+]	OJTQULAMLNBGOY-NREQLCGPSA-N	Yes	NA	1123.53	1
220495	n-benzyloctadecanamide			C25H43NO	CCCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1	IXODJGLAVBPVSW-UHFFFAOYSA-N	No	9.4	373.334	0
21560526	hydrogen peroxide hypochlorous acid			ClH3O3	OO.OCl	YRUFDTKRRHIOIS-UHFFFAOYSA-N	Yes	NA	85.977	0
148198	200484-11-3			C19H22ClN5O	C1=CC(=CC=C1OCCCCCCN=C(NC#N)NC2=CC=NC=C2)Cl	BOIPLTNGIAPDBY-UHFFFAOYSA-N	No	4.3	371.151	0
90488758	ASTRESSIN 2B			C183H307N49O53	CCCCC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)CC(=O)N)CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C)(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C	IVIBPRHVUKMKSX-YJHXGIRISA-N	No	-15.4	4040.287	0
135495928	Terbutylazine-2-hydroxy			C9H17N5O	CCNC1=NC(=O)NC(=N1)NC(C)(C)C	OYTCZOJKXCTBHG-UHFFFAOYSA-N	No	0.3	211.143	0
44631937	OCLACITINIB MALEATE	D10142		C19H27N5O6S	CNS(=O)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3.C(=CC(=O)O)C(=O)O	VQIGDTLRBSNOBV-BTJKTKAUSA-N	Yes	NA	453.168	0
451444	Cytosine analog			C9H11N3O4	C1=CN(C(=O)N=C1N)C2C3C(O3)C(O2)CO	WIPSIZKSUXRXHP-AYZDMWBASA-N	No	-2.2	225.075	0
11282283	Amuvatinib	D09864		C23H21N5O3S	C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6	FOFDIMHVKGYHRU-UHFFFAOYSA-N	No	3.5	447.137	0
6440844	Tylosin phosphate			C46H80NO21P	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.OP(=O)(O)O	NBOODGNJLRRJNA-IAGPQMRQSA-N	Yes	NA	1013.496	0
9863827	Ozenoxacin	D09544		C21H21N3O3	CC1=C(N=CC(=C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)C)NC	XPIJWUTXQAGSLK-UHFFFAOYSA-N	No	4.1	363.158	0
21636044	Borapetol B			C21H26O7	CC12CC(OC(=O)C1CC(C3(C2CC(C=C3C(=O)OC)O)C)O)C4=COC=C4	WMFCEJSQHFTWJN-WLLNXKAUSA-N	No	1.5	390.168	0
134824744	D-Phe-Pro-D-Arg-D-Thr-CONH2			C25H38N8O6	CC(C(C(=O)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)N)O	YWFGAKVZYPDSIB-SXXASDTRSA-N	No	-2.2	546.291	0
11574162	Isopsoralenoside			C17H18O9	C1=CC2=C(C=CO2)C(=C1C=CC(=O)O)OC3C(C(C(C(O3)CO)O)O)O	CAMYXILYLXYDFE-MIVOEOINSA-N	No	0.1	366.095	0
9795275	86215-36-3			C11H12Cl3N	C1C2C1(CNC2)C3=CC(=C(C=C3)Cl)Cl.Cl	KAGBHVBIOJBGBD-UHFFFAOYSA-N	Yes	NA	263.004	0
70680256	Capilliposide B			C58H96O24	CCCCCC(=O)OC1CC(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)OC3O)C)O)(C)C	QFCPRKADRIVFOU-CGWAXLKRSA-N	No	1.3	1176.629	0
11542703	Capilliposide C			C58H96O28	CC1(CC2C34CCC5C6(CCC(C(C6CCC5(C3(CC(C2(C(C1)OC7C(C(C(C(O7)CO)O)O)O)C(O4)O)O)C)C)(C)C)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C	UDBADKBPGCLKSD-JDYJTZFISA-N	No	-2.8	1240.609	0
5317564	7437-55-0		HMDB0039309	C21H22O4	CC(=CCCC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C)C	SOVNCTNQAWWYAQ-OQLLNIDSSA-N	No	5.3	338.152	0
101324863	Polymatin A			C21H26O7	CC=C(C)C(=O)OC1C2C(C=C(CCC=C(C1O)C(=O)OC)C)OC(=O)C2=C	GPNBBLNJDPYZAB-QXBGOXKESA-N	No	2.7	390.168	0
3036864	SCH-23390			C17H18ClNO	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl	GOTMKOSCLKVOGG-OAHLLOKOSA-N	No	4	287.108	0
25138661	3-(4-fluorophenylselenyl)-2,5-diphenylselenophene			C22H15FSe2	C1=CC=C(C=C1)C2=CC(=C([Se]2)C3=CC=CC=C3)[Se]C4=CC=C(C=C4)F	PCWOHKSTCCPHSQ-UHFFFAOYSA-N	No	NA	457.949	0
76615	N-Formylglycine ethyl ester			C5H9NO3	CCOC(=O)CNC=O	GMBCCEOJUWMBPF-UHFFFAOYSA-N	No	-0.2	131.058	0
129635987	dichlorohydrofluorescein			C20H10Cl2O5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=CC(=C(C(=C35)Cl)Cl)O	UWZKGRHTDXKELG-UHFFFAOYSA-N	No	4.7	399.991	0
107830	DO3A			C14H26N4O6	C1CN(CCN(CCN(CCN1)CC(=O)O)CC(=O)O)CC(=O)O	HHLZCENAOIROSL-UHFFFAOYSA-N	No	-8.4	346.185	0
9868	1,1,1-TRIFLUOROETHANE			C2H3F3	CC(F)(F)F	UJPMYEOUBPIPHQ-UHFFFAOYSA-N	No	1.7	84.019	0
68030	1,1,1,3,3-Pentafluoropropane			C3H3F5	C(C(F)F)C(F)(F)F	MSSNHSVIGIHOJA-UHFFFAOYSA-N	No	2.5	134.015	0
101288397	24-Dehydropollinstanol			C28H46O	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5)O)C)C	LSZXFOXZAAZQTL-WVVGHYSUSA-N	No	8.9	398.355	0
121630	4,4-Dimethyl-2-oxazoline			C5H9NO	CC1(COC=N1)C	KOAMXHRRVFDWRQ-UHFFFAOYSA-N	No	0.4	99.068	0
128854	13274-43-6			C3H3N3O2	CN1C(=O)N=NC1=O	XRYKNRLGZZNWEE-UHFFFAOYSA-N	No	0.2	113.023	0
153270	Pralnacasan	D08978		C26H29N5O7	CCOC1C(CC(=O)O1)NC(=O)C2CCCN3N2C(=O)C(CCC3=O)NC(=O)C4=NC=CC5=CC=CC=C54	CXAGHAZMQSCAKJ-WAHHBDPQSA-N	No	0.9	523.207	0
71626896	RO9021			C18H25N7O	CC1=C(N=C(C=C1)NC2=CC(=NN=C2C(=O)N)NC3CCCCC3N)C	XJZVCDVZCRLIKN-QWHCGFSZSA-N	No	1.9	355.212	0
7608	Cyclopentamine	D07370		C9H19N	CC(CC1CCCC1)NC	HFXKQSZZZPGLKQ-UHFFFAOYSA-N	No	2.9	141.152	0
24748573	1009820-21-6			C19H12ClN3O2	C1=CC(=CC(=C1)Cl)NC2=C3C=CN=CC3=C4C=CC(=CC4=N2)C(=O)O	MUOKSQABCJCOPU-UHFFFAOYSA-N	No	4.4	349.062	0
4150925	401514-72-5			C18H18N4O12	C1CC(=O)N(C1=O)OC(=O)CN(CC(=O)ON2C(=O)CCC2=O)CC(=O)ON3C(=O)CCC3=O	CYIJYHIEQLQITN-UHFFFAOYSA-N	No	-2.6	482.092	0
10307332	ANOPLIN			C54H104N16O11	CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CN	DVIZFGMNPXYEKS-OEOXEQAESA-N	No	0.3	1152.807	0
86289590	Mastoparan X			C73H126N20O15S	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N)N	FYJKBFOGJAVCAL-MRBAVNCWSA-N	No	0.4	1554.943	0
67510	Bicyclo[3.1.0]hexane			C6H10	C1CC2CC2C1	JAPMJSVZDUYFKL-UHFFFAOYSA-N	No	2.5	82.078	0
14014892	Ro 15-9268			C23H28N6S	CN1CCN(CC1)CCN2C3=CC=CC=C3C(=NNC4=NCCS4)C5=CC=CC=C52	UDJHKYFSPINRQQ-UHFFFAOYSA-N	No	3.4	420.21	0
11839	2,4,6-TRIBROMOANISOLE			C7H5Br3O	COC1=C(C=C(C=C1Br)Br)Br	YXTRCOAFNXQTKL-UHFFFAOYSA-N	No	4.1	343.787	0
91576	Methylglucoside			C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-UVSYOFPXSA-N	No	-2.2	194.079	0
9803963	317318-70-0			C21H18F3NO3S2	CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O	YDBLKRPLXZNVNB-UHFFFAOYSA-N	No	5.9	453.068	0
11691726	balapiravir			C21H30N6O8	CC(C)C(=O)OCC1(C(C(C(O1)N2C=CC(=NC2=O)N)OC(=O)C(C)C)OC(=O)C(C)C)N=[N+]=[N-]	VKXWOLCNTHXCLF-DXEZIKHYSA-N	No	2.5	494.213	0
457388	4'-Azidocytidine			C9H12N6O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(CO)N=[N+]=[N-])O)O	ODLGMSQBFONGNG-JVZYCSMKSA-N	No	-1.8	284.087	0
44633776	NITD008			C13H14N4O4	C#CC1(C(C(OC1N2C=CC3=C2N=CN=C3N)CO)O)O	NKRAIOQPSBRMOV-NRMKKVEVSA-N	No	-1.4	290.102	0
736083	S-(+)-apomorphine			C17H17NO2	CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O	VMWNQDUVQKEIOC-ZDUSSCGKSA-N	No	2.3	267.126	0
44226912	SSJ-183			C25H22N4O	CCN(CC)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=NC5=CC=NC=C5)C=C3O2	HBSWMATYASLRBW-UHFFFAOYSA-N	No	4.5	394.179	0
71437983	Corymbiferin			C15H12O7	COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3O)O)OC	MXKGQHAVANZONW-UHFFFAOYSA-N	No	2.4	304.058	0
5315263	Casticin		HMDB0030660	C19H18O8	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O	PJQLSMYMOKWUJG-UHFFFAOYSA-N	No	3.1	374.1	0
3546880	Perfluorotetramethylcyclohexane			C10F20	C1(C(C(C(C(C1(F)F)(C(F)(F)F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(C(F)(F)F)F	XXIWRQOSNDBYRY-UHFFFAOYSA-N	No	6.7	499.968	0
16219879	17|A,20|A-dihydroxyprogesterone			C21H32O3	CC(C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)O	MASCESDECGBIBB-SDBBSPJZSA-N	No	2.5	332.235	0
11687907	MSX-122			C16H16N6	C1=CN=C(N=C1)NCC2=CC=C(C=C2)CNC3=NC=CC=N3	PXZXYRKDDXKDTK-UHFFFAOYSA-N	No	2.1	292.144	0
69179	613-54-7			C12H9BrO	C1=CC=C2C=C(C=CC2=C1)C(=O)CBr	YHXHHGDUANVQHE-UHFFFAOYSA-N	No	4	247.984	0
6918486	Voclosporin	D09033		C63H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC=C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	BICRTLVBTLFLRD-PTWUADNWSA-N	No	7.9	1213.841	0
44139912	UNII-1C86ZU1OEN			C26H40N2O8	CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N.C(=CC(=O)O)C(=O)O	SVDSPJJUJMMDFX-BTJKTKAUSA-N	Yes	NA	508.278	0
16747683	602306-29-6			C18H21N5O2S	CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)C	WJRRGYBTGDJBFX-UHFFFAOYSA-N	No	2.2	371.142	0
11370864	Tesofensine			C17H23Cl2NO	CCOCC1C2CCC(N2C)CC1C3=CC(=C(C=C3)Cl)Cl	VCVWXKKWDOJNIT-ZOMKSWQUSA-N	No	4.5	327.116	0
67814	375-72-4			C4F10O2S	C(C(C(F)(F)S(=O)(=O)F)(F)F)(C(F)(F)F)(F)F	LUYQYZLEHLTPBH-UHFFFAOYSA-N	No	3.4	301.946	0
129642848	deoxyuridinetriphosphate			C9H3N2O17P3	C1C23C4(C5(C(O2)(OP(=O)(O3)O5)N6C7=C8C(=O)N(C6=O)OP(=O)(O8)O7)OP(=O)(O4)OO1)O	RSZUZYIUONGZCW-ZPPZELODSA-N	No	-4.2	503.864	0
83494	13464-24-9	C13625		C18H20O2	CC(C)(CC(=C)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	MZLYLGGRVAFGBY-UHFFFAOYSA-N	No	5.3	268.146	0
12340687	39529-72-1			C11H15NO	CCN(CC)C1=CC=CC=C1C=O	FLCWJWNCSHIREG-UHFFFAOYSA-N	No	2.2	177.115	0
11010	Dimethylzinc			C2H6Zn	[CH3-].[CH3-].[Zn+2]	JRPGMCRJPQJYPE-UHFFFAOYSA-N	Yes	NA	93.976	0
23696523	Rigosertib sodium	D10155		C21H24NNaO8S	COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC(=O)[O-].[Na+]	VLQLUZFVFXYXQE-USRGLUTNSA-M	Yes	NA	473.112	0
6603967	PD 404,182			C11H11N3S	C1CN=C2C3=CC=CC=C3SC(=N)N2C1	JNENSSREQFBZGT-UHFFFAOYSA-N	No	1.9	217.067	0
95750	1929-29-9		HMDB0131174	C10H12O3	COC1=CC=C(C=C1)CCC(=O)O	FIUFLISGGHNPSM-UHFFFAOYSA-N	No	1.9	180.079	0
129846263	p-dihydrocoumaric acid			C9H10O3	C1=CC(C=CC1C=CC(=O)O)O	ZEMCQWDLGYGXAF-ZZXKWVIFSA-N	No	0.8	166.063	0
24743471	ABT-288			C23H24N4O	CN1CC2CCN(C2C1)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C(=O)C=CC=N5	GNIRITULTPTAQW-KNQAVFIVSA-N	No	3	372.195	0
9825652	Sipoglitazar			C25H25N3O4S	CCOC1=NN(C=C1CCC(=O)O)CC2=CC=C(C=C2)OCC3=CSC(=N3)C4=CC=CC=C4	SRFCAWATPLCLMG-UHFFFAOYSA-N	No	4.5	463.157	0
72736173	XEN445			C18H17F3N2O3	C1CN(CC1OCC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)C(=O)O	NBGRERFNOKZQLO-AWEZNQCLSA-N	No	3	366.119	0
68353	Magnesium oxalate			C2MgO4	C(=O)(C(=O)[O-])[O-].[Mg+2]	UHNWOJJPXCYKCG-UHFFFAOYSA-L	Yes	NA	111.965	0
129852304	oxalate phosphorus			C6O12P2	C1(=O)C(=O)OP(O1)OC(=O)C(=O)OP2OC(=O)C(=O)O2	JAJDLAWHRHBARD-UHFFFAOYSA-N	No	0.9	325.886	0
6450079	Epa-CoA			C41H64N7O17P3S	CCCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	QBCOIRBQTCIPGA-WYQRDQHPSA-N	No	0.4	1051.329	0
3084288	Thalifendine			C19H16NO4+	COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O	OEGWOBMNQDATKP-UHFFFAOYSA-O	No	3.3	322.108	1
11396600	Elocalcitol			C29H43FO2	CCC(CC)(C=CCC(C)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)F)O)C)O	LRLWXBHFPGSUOX-GJQYOBCGSA-N	No	5.7	442.325	0
21760067	piperidine carbamate			C6H14N2O2	C1CCNCC1.C(=O)(N)O	WMNMMTGBUYIWTA-UHFFFAOYSA-N	Yes	NA	146.106	0
68085	Dictamnine	C10660		C12H9NO2	COC1=C2C=COC2=NC3=CC=CC=C31	WIONIXOBNMDJFJ-UHFFFAOYSA-N	No	2.7	199.063	0
78756	Bis(4-nitrophenyl) carbonate			C13H8N2O7	C1=CC(=CC=C1[N+](=O)[O-])OC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]	ACBQROXDOHKANW-UHFFFAOYSA-N	No	3.3	304.033	0
71414207	854670-32-9			C21H20N3O+	CC[N+]1=C(C2=C(C=CC(=C2)N)C3=CC(=C(C=C31)N)O)C4=CC=CC=C4	QZGDUYKVUMMZQQ-UHFFFAOYSA-O	No	3.8	330.161	1
44629953	197005-22-4			C21H26O8S	CC(=O)OCC1C(C(C(C(O1)SC2=CC=CC=C2)OC(=O)C)OCC=C)OC(=O)C	AEZBNOXQHIZNTR-GKCYTULTSA-N	No	2.7	438.135	0
16760567	MnTM-2-PyP			C44H36MnN8	C[N+]1=CC=CC=C1C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=C(C6=CC=C2[N-]6)C7=CC=CC=[N+]7C)[N-]5)C8=CC=CC=[N+]8C)C9=CC=CC=[N+]9C)[N-]3.[Mn]	DXHJXLHLSXSNJM-UHFFFAOYSA-N	Yes	NA	731.244	0
3107635	YYA-021			C18H27N3O2	CC1=CC=C(C=C1)NC(=O)C(=O)NC2CC(NC(C2)(C)C)(C)C	AYAGJQPDCPRMNG-UHFFFAOYSA-N	No	2.5	317.21	0
14917331	Parlar 26			C10H10Cl8	CC1(C2C(C(C1(C(C2Cl)Cl)C(Cl)Cl)Cl)Cl)C(Cl)Cl	FCZHUROLVAKWCN-VDGRNJIESA-N	No	6.1	413.823	0
24820800	CHEMBL564211			C23H30N4O3	CC1=NN(C2=C1C(=O)CC(C2)(C)C)C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O	FMOSGTTYAFQMSD-UHFFFAOYSA-N	No	3.3	410.232	0
16041426	AZD-2066			C19H16ClN5O2	CC(C1=NOC(=C1)C2=CC(=CC=C2)Cl)OC3=NN=C(N3C)C4=CC=NC=C4	SXWHYTICXCLKDG-GFCCVEGCSA-N	No	3	381.099	0
5324412	2,6-Dichloropurine			C5H2Cl2N4	C1=NC2=C(N1)C(=NC(=N2)Cl)Cl	RMFWVOLULURGJI-UHFFFAOYSA-N	No	1.7	187.966	0
5490351	Kakkalide			C28H32O15	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O	QTVAYNGFFDZGDR-CIJVEFAYSA-N	No	-0.9	608.174	0
520075	ethenesulfonamide			C2H5NO2S	C=CS(=O)(=O)N	JOXWSDNHLSQKCC-UHFFFAOYSA-N	No	-0.6	107.004	0
59751652	1-Hydroxypyrene Glucuronide		HMDB0059759	C22H18O7	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)OC5C(C(C(C(O5)C(=O)O)O)O)O	BUCREAQPYGLZLI-SXFAUFNYSA-N	No	3.1	394.105	0
20849290	Naphthenic acids			C10H18O2	CCC1CCC(C1)CCC(=O)O	WVRFSLWCFASCIS-UHFFFAOYSA-N	No	3.1	170.131	0
10219902	101470-23-9			C13H19NO	CCCNC1CCC2=C(C1)C=CC=C2O	VCYPZWCFSAHTQT-NSHDSACASA-N	No	2.7	205.147	0
2203	Isoanthricin			C22H22O7	COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O	ZGLXUQQMLLIKAN-UHFFFAOYSA-N	No	3.1	398.137	0
24767786	CPZEN-45			C32H44N6O11	CCCCC1=CC=C(C=C1)NC(=O)C2=CCN(C(C(=O)N2C)C(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)OC5C(C(C(O5)CN)O)O)C	RQVDLVWYEOCAJE-HLFJJHGGSA-N	No	-1.5	688.307	0
7299	2-CHLOROTHIOPHENE			C4H3ClS	C1=CSC(=C1)Cl	GSFNQBFZFXUTBN-UHFFFAOYSA-N	No	2.5	117.964	0
95048	5-Chlorothiophene-2-carboxylic acid			C5H3ClO2S	C1=C(SC(=C1)Cl)C(=O)O	QZLSBOVWPHXCLT-UHFFFAOYSA-N	No	2.4	161.954	0
12405	DOCOSANE		HMDB0061865	C22H46	CCCCCCCCCCCCCCCCCCCCCC	HOWGUJZVBDQJKV-UHFFFAOYSA-N	No	11.5	310.36	0
11636	HEPTACOSANE			C27H56	CCCCCCCCCCCCCCCCCCCCCCCCCCC	BJQWYEJQWHSSCJ-UHFFFAOYSA-N	No	14.2	380.438	0
125848	Alteichin	C10295		C20H14O6	C1C(C2C3=C(C=CC(=C3C1=O)O)C4=C5C2(C=CC(=O)C5=C(C=C4)O)O)O	MTOHOIPTYJIUCH-KPOBHBOGSA-N	No	1.6	350.079	0
304256	Oxyallobetulin		HMDB0035263	C30H48O3	CC1(CCC23CCC4(C(C2C1OC3=O)CCC5C4(CCC6C5(CCC(C6(C)C)O)C)C)C)C	BVJDDPRBYGBPKD-UHFFFAOYSA-N	No	7.9	456.36	0
42614123	Bacillithiol			C13H22N2O10S	C(C1C(C(C(C(O1)OC(CC(=O)O)C(=O)O)NC(=O)C(CS)N)O)O)O	UHNHELGKNQMNGF-AOQKXWSCSA-N	No	-5.8	398.1	0
1893730	XL147			C21H16N6O2S2	CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4	MQMKRQLTIWPEDM-UHFFFAOYSA-N	No	4.2	448.078	0
177236	Darusentan			C22H22N2O6	COC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC	FEJVSJIALLTFRP-LJQANCHMSA-N	No	3.6	410.148	0
442583	5,6,7-Trimethoxyflavone	C10024	HMDB0128592	C18H16O5	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC	HJNJAUYFFFOFBW-UHFFFAOYSA-N	No	3.1	312.1	0
9952125	Recoflavone			C20H18O8	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OCC(=O)O)OC)OC	BCPQOBQIVJZOFL-UHFFFAOYSA-N	No	2.7	386.1	0
44232529	Fosdevirine	D09906		C20H17ClN3O3P	CC1=CC(=CC(=C1)C=CC#N)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N)OC	CGBYTKOSZYQOPV-ASSBYYIWSA-N	No	3	413.07	0
61140	Butyl chloroformate			C5H9ClO2	CCCCOC(=O)Cl	NRDQFWXVTPZZAZ-UHFFFAOYSA-N	No	2.8	136.029	0
86573942	PIE12			C92H126N22O25S2	CC(C)CC(C(=O)NCC(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)O)NC(=O)C5CCCN5C(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C7CCCN7C(=O)C(CC8=CN=CN8)N	OPMOFWVZPSOMLN-ZSHUSTGYSA-N	No	-5.2	2002.871	0
119039	Euparin			C13H12O3	CC(=C)C1=CC2=CC(=C(C=C2O1)O)C(=O)C	OPUFDNZTKHPZHM-UHFFFAOYSA-N	No	3.6	216.079	0
17900740	benzoxazepine			C9H7NO	C1=CC=C2C(=C1)C=CC=NO2	ZCXLTWVZYXBHJS-UHFFFAOYSA-N	No	1.9	145.053	0
45375808	SOFOSBUVIR	D10366		C22H29FN3O9P	CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3	TTZHDVOVKQGIBA-IQWMDFIBSA-N	No	1	529.163	0
197033	Dimebolin	D09917	HMDB0240240	C21H25N3	CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CN=C(C=C4)C	JNODQFNWMXFMEV-UHFFFAOYSA-N	No	3.5	319.205	0
161852	3-(4-hydroxyphenoxy)benzoic acid			C13H10O4	C1=CC(=CC(=C1)OC2=CC=C(C=C2)O)C(=O)O	OSGCDVKVZWMYBG-UHFFFAOYSA-N	No	3.6	230.058	0
135511714	Salan			C33H50N2O2	CC(C)(C)C1=CC(=C(C(=C1)C=NCCCN=CC2=CC(=CC(=C2O)C(C)(C)C)C(C)(C)C)O)C(C)(C)C	DOLVFFGLNYMIPV-UHFFFAOYSA-N	No	9.1	506.387	0
21761	Metoclopramide dihydrochloride			C14H24Cl3N3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.Cl.Cl	HPPDSFRJRMUHSC-UHFFFAOYSA-N	Yes	NA	371.093	0
115158	salicortin			C20H24O10	C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O	CZDNLUMNELLDDD-QZFWYPLZSA-N	No	-0.6	424.137	0
24882019	CHEMBL1186788			C11H13N5	CC1=CC=CC2=C1N(N=C2)NC3=NCCN3	MRRLJQVNGWKPQF-UHFFFAOYSA-N	No	1.1	215.117	0
12302404	UNII-77V6259LUA			C14H10N2	C1C=CC2=NC=CC3=C2N1C4=CC=CC=C34	VYQRBKCKQCRYEE-UHFFFAOYSA-N	No	2.8	206.084	0
1370	1-BCP			C13H15NO3	C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCO3	BXBNADAPIHHXJQ-UHFFFAOYSA-N	No	2	233.105	0
324281	DEHYDROTREMETONE	C08741		C13H12O2	CC(=C)C1=CC2=C(O1)C=CC(=C2)C(=O)C	DMYZBECNVZSNRN-UHFFFAOYSA-N	No	3.4	200.084	0
317195	NSC247530			C13H14O3	CC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)C)O	KWZYQHQNOWRQRG-UHFFFAOYSA-N	No	1.8	218.094	0
5281762	5-O-Caffeoylshikimic acid	C10434		C16H16O8	C1C(C(C(C=C1C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O	QMPHZIPNNJOWQI-GDDAOPKQSA-N	No	0.2	336.085	0
662	dihydrokaempferol		HMDB0125362	C15H12O6	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	PADQINQHPQKXNL-UHFFFAOYSA-N	No	1.8	288.063	0
135511149	HpddG			C41H72N5O10P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1CCC(O1)N2C=NC3=C2N=C(NC3=O)N)OC(=O)CCCCCCCCCCCCC	BUKPCCVHKTZNLM-BMPTZRATSA-N	No	10.4	825.502	0
43402311	SCHEMBL9199908			C10H14N2O2	CC(C(=O)N)NCC1=CC=C(C=C1)O	SSYMBBYRHLZBTD-UHFFFAOYSA-N	No	0.3	194.106	0
5231957	tetrahydropyrimidine			C4H8N2	C1C=CNCN1	OTPDWCMLUKMQNO-UHFFFAOYSA-N	No	0	84.069	0
24978542	Hydroxyl Fullerene			C60H60O24	C12C3C4C5C6C3C7(C8(C1C9C1C3C%10C%11(C1C8(C1(C7(C7C6(C6C8C5(C5(C%12C4(C4(C2C9C2(C3(C3C9(C%10(C%10(C%13C%11C1C1C%13C%11(C(C6(C17)O)C1C8C5(C5C6C%12C4(C2C3(C6(C2C9C%10(C%11C1C52O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	AOITVOSSTJRHSS-UHFFFAOYSA-N	No	-16.7	1164.347	0
22913135	Monochlorotriazine			C3H2ClN3	C1=C(C=NN=N1)Cl	ORLGPUVJERIKLW-UHFFFAOYSA-N	No	-0.1	114.994	0
18348308	dichlorotriazine			C3HCl2N3	C1=C(N=NN=C1Cl)Cl	IHDBZCJYSHDCKF-UHFFFAOYSA-N	No	1.2	148.955	0
13567719	1-Piperidinemethanamine			C6H14N2	C1CCN(CC1)CN	DBMHTLOVZSDLFD-UHFFFAOYSA-N	No	0.8	114.116	0
10068314	Phenoprolamine Hydrochloride			C21H30ClNO3	CC1=C(C(=CC=C1)C)OCC(C)NCCC2=CC(=C(C=C2)OC)OC.Cl	KNMNNEPMKDJBDW-UHFFFAOYSA-N	Yes	NA	379.191	0
16061106	20-ethyl Prostaglandin E2			C22H36O5	CCCCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	NXMMZTNQIJBMBC-QKIVIXBWSA-N	No	3.9	380.256	0
101953010	Otophylloside A			C49H72O17	CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O	RSTNGBYEJQYFEJ-BVRKUPONSA-N	No	2.8	932.477	0
78259	4504-87-4			C14H10O2	C1C2=CC=CC=C2C(=O)C3=CC=CC=C3O1	YUSHFLBKQQILNV-UHFFFAOYSA-N	No	2.9	210.068	0
68444763	Dibenzoxepinone			C14H10O2	C1C=CC2=C(C1=O)C3=CC=CC=C3C=CO2	MLGQCJSEUUWVLJ-UHFFFAOYSA-N	No	2.5	210.068	0
15970	2-Thiopheneacetic acid	C02595		C6H6O2S	C1=CSC(=C1)CC(=O)O	SMJRBWINMFUUDS-UHFFFAOYSA-N	No	1	142.009	0
440064	(3S)-3-methyl-L-aspartic acid	C03618		C5H9NO4	CC(C(C(=O)O)N)C(=O)O	LXRUAYBIUSUULX-HRFVKAFMSA-N	No	-3.3	147.053	0
473	2-keto-4-methylthiobutyric acid	C01180	HMDB0001553	C5H8O3S	CSCCC(=O)C(=O)O	SXFSQZDSUWACKX-UHFFFAOYSA-N	No	0.3	148.019	0
441696	(S)-2-Hydroxy-2-methylsuccinic acid	C02614		C5H8O5	CC(CC(=O)O)(C(=O)O)O	XFTRTWQBIOMVPK-YFKPBYRVSA-N	No	-0.9	148.037	0
1549098	L-Cysteinesulfinic acid	C00606	HMDB0060179	C3H7NO4S	C(C(C(=O)O)N)S(=O)O	ADVPTQAUNPRNPO-REOHCLBHSA-N	No	-4.2	153.01	0
90301	2,4-Dihydroxypyrimidine-5-carboxylic acid	C03030		C5H4N2O4	C1=C(C(=O)NC(=O)N1)C(=O)O	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	No	-0.7	156.017	0
88052	N-Formyl-L-aspartic acid	C01044	HMDB0060495	C5H7NO5	C(C(C(=O)O)NC=O)C(=O)O	MQUUQXIFCBBFDP-VKHMYHEASA-N	No	-1.3	161.032	0
72886	L-Cysteic acid	C00506		C3H7NO5S	C(C(C(=O)O)N)S(=O)(=O)O	XVOYSCVBGLVSOL-REOHCLBHSA-N	No	-4.5	169.004	0
3857	Phosphonoalanine	C05672	HMDB0000370	C3H8NO5P	C(C(C(=O)O)N)P(=O)(O)O	LBTABPSJONFLPO-UHFFFAOYSA-N	No	-5.2	169.014	0
12793	Phenylphosphoric acid	C02734		C6H7O4P	C1=CC=C(C=C1)OP(=O)(O)O	CMPQUABWPXYYSH-UHFFFAOYSA-N	No	0.3	174.008	0
93072	N-carbamoyl-L-aspartate	C00438	HMDB0000828	C5H8N2O5	C(C(C(=O)O)NC(=O)N)C(=O)O	HLKXYZVTANABHZ-REOHCLBHSA-N	No	-1.9	176.043	0
164701	Serine O-sulfate	C02703		C3H7NO6S	C(C(C(=O)O)N)OS(=O)(=O)O	LFZGUGJDVUUGLK-REOHCLBHSA-N	No	-4.4	184.999	0
444797	(R)-2-benzylsuccinic acid	C09816		C11H12O4	C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O	GTOFKXZQQDSVFH-SECBINFHSA-N	No	1.2	208.074	0
5460448	2-deoxy-alpha-D-ribose 1-phosphate	C00672		C5H11O7P	C1C(C(OC1OP(=O)(O)O)CO)O	KBDKAJNTYKVSEK-VPENINKCSA-N	No	-2.1	214.024	0
440992	2-Deoxy-D-glucose 6-phosphate	C06369		C6H13O8P	C1C(C(C(OC1O)COP(=O)(O)O)O)O	UQJFZAAGZAYVKZ-CERMHHMHSA-N	No	-3.3	244.035	0
152306	Sorbitol 6-phosphate	C01096		C6H15O9P	C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O	GACTWZZMVMUKNG-SLPGGIOYSA-N	No	-4.7	262.045	0
440203	D-Galacturonate 1-phosphate	C04037		C6H11O10P	C1(C(C(OC(C1O)OP(=O)(O)O)C(=O)O)O)O	AIQDYKMWENWVQJ-DTEWXJGMSA-N	No	-3.4	274.009	0
440364	alpha-GlcNAc-1-P	C04501		C8H16NO9P	CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O	FZLJPEPAYPUMMR-FMDGEEDCSA-N	No	-3.7	301.056	0
65063	dUMP	C00365	HMDB0001409	C9H13N2O8P	C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O	JSRLJPSBLDHEIO-SHYZEUOFSA-N	No	-3.3	308.041	0
123658	1,5-di-O-phosphono-D-ribulose	C01182		C5H12O11P2	C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O	YAHZABJORDUQGO-NQXXGFSBSA-N	No	-4.8	309.985	0
188955	2'-Deoxy cyclic AMP	C00968		C10H12N5O5P	C1C2C(COP(=O)(O2)O)OC1N3C=NC4=C3N=CN=C4N	MKMZAENVDZADSW-RRKCRQDMSA-N	No	-1.6	313.058	0
135398663	CYCLIC IMP	C00943		C10H11N4O7P	C1C2C(C(C(O2)N3C=NC4=C3N=CNC4=O)O)OP(=O)(O1)O	DMJWGQPYNRPLGA-KQYNXXCUSA-N	No	-2.8	330.037	0
41211	3'-Adenylic acid	C01367	HMDB0003540	C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)O)O	LNQVTSROQXJCDD-KQYNXXCUSA-N	No	-2.7	347.063	0
135398640	Inosinic acid	C00130	HMDB0000175	C10H13N4O8P	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	GRSZFWQUAKGDAV-KQYNXXCUSA-N	No	-3	348.047	0
73323	xanthosine monophosphate	C00655	HMDB0001554	C10H13N4O9P	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O	DCTLYFZHFGENCW-UUOKFMHZSA-N	No	-4	364.042	0
439694	Digalacturonic acid	C02273		C12H18O13	C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O)O)O	IGSYEZFZPOZFNC-LKIWRGPLSA-N	No	-4.2	370.075	0
150855	dCDP	C00705	HMDB0001245	C9H15N3O10P2	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O	FTDHDKPUHBLBTL-SHYZEUOFSA-N	No	-4.5	387.023	0
145729	dUDP	C01346	HMDB0001000	C9H14N2O11P2	C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O	QHWZTVCCBMIIKE-SHYZEUOFSA-N	No	-4.4	388.007	0
164628	deoxy-TDP	C00363	HMDB0001274	C10H16N2O11P2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O	UJLXYODCHAELLY-XLPZGREQSA-N	No	-3.9	402.023	0
188966	dADP	C00206		C10H15N5O9P2	C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O	DAEAPNUQQAICNR-RRKCRQDMSA-N	No	-3.3	411.035	0
123909	Methylmalonyl coa	C02557		C25H40N7O19P3S	CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	MZFOKIKEPGUZEN-FBMOWMAESA-N	No	-5.4	867.131	0
21706	Diadenosine tetraphosphate	C01260	HMDB0001211	C20H28N10O19P4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	YOAHKNVSNCMZGQ-XPWFQUROSA-N	No	-8.3	836.048	0
3036931	isobutyryl-CoA	C00630	HMDB0001243	C25H42N7O17P3S	CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	AEWHYWSPVRZHCT-NDZSKPAWSA-N	No	-4.6	837.157	0
644066	malonyl-CoA	"C00083;C03188"		C24H38N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O	LTYOQGRJFJAKNA-DVVLENMVSA-N	No	-5.9	853.116	0
10238	Adenylyl sulfate	C00224	HMDB0001003	C10H14N5O10PS	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O	IRLPACMLTUPBCL-KQYNXXCUSA-N	No	-3.9	427.02	0
159296	adenosine 3',5'-bisphosphate	C00054	HMDB0000061	C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O	WHTCPDAXWFLDIH-KQYNXXCUSA-N	No	-4.6	427.029	0
65091	dCTP	C00458	HMDB0000998	C9H16N3O13P3	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	RGWHQCVHVJXOKC-SHYZEUOFSA-N	No	-5.6	466.99	0
64968	dTTP	C00459	HMDB0001342	C10H17N2O14P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	NHVNXKFIZYSCEB-XLPZGREQSA-N	No	-5	481.989	0
6133	uridine 5'-triphosphate	C00075	HMDB0000285	C9H15N2O15P3	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	PGAVKCOVUIYSFO-XVFCMESISA-N	No	-5.8	483.969	0
135398616	dITP	C01345	HMDB0003537	C10H15N4O13P3	C1C(C(OC1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	UFJPAQSLHAGEBL-RRKCRQDMSA-N	No	-5	491.985	0
135398599	dGTP	C00286	HMDB0001440	C10H16N5O13P3	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	HAAZLUGHYHWQIW-KVQBGUIXSA-N	No	-5.6	506.996	0
439296	Xanthosine triphosphate	C00700	HMDB0000293	C10H15N4O15P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O	CAEFEWVYEZABLA-UUOKFMHZSA-N	No	-6.2	523.975	0
445794	ADP-D-ribose	C00301		C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O	SRNWOUGRCWSEMX-KEOHHSTQSA-N	No	-6.1	559.072	0
443210	dTDP-glucose	C00842		C16H26N2O16P2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O	YSYKRGRSMLTJNL-URARBOGNSA-N	No	-5.5	564.076	0
16500	ADP-glucose	C00498	HMDB0006557	C16H25N5O15P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O	WFPZSXYXPSUOPY-ROYWQJLOSA-N	No	-6.2	589.082	0
135398627	GDP-D-mannose	C00096	HMDB0001163	C16H25N5O16P2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N	MVMSCBBUIHUTGJ-GDJBGNAASA-N	No	-6.2	605.077	0
439284	alpha-D-Glucose 6-phosphate	C00668		C6H13O9P	C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O	NBSCHQHZLSJFNQ-DVKNGEFBSA-N	No	-4.2	260.03	0
440641	beta-D-Fructose 6-phosphate	C05345	HMDB0003971	C6H13O9P	C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O	BGWGXPAPYGQALX-ARQDHWQXSA-N	No	-3.9	260.03	0
10267	beta-D-Fructose 1,6-bisphosphate	C05378		C6H14O12P2	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O	RNBGYGVWRKECFJ-ARQDHWQXSA-N	No	-5.6	339.996	0
439168	glyceraldehyde-3-phosphate	C00118		C3H7O6P	C(C(C=O)O)OP(=O)(O)O	LXJXRIRHZLFYRP-VKHMYHEASA-N	No	-2.7	169.998	0
439391	(2R)-2-hydroxypentanedioic acid	C01087	HMDB0000606	C5H8O5	C(CC(=O)O)C(C(=O)O)O	HWXBTNAVRSUOJR-GSVOUGTGSA-N	No	-1	148.037	0
439399	L-Ribulose 5-phosphate	C01101		C5H11O8P	C(C(C(C(=O)CO)O)O)OP(=O)(O)O	FNZLKVNUWIIPSJ-CRCLSJGQSA-N	No	-3.7	230.019	0
440101	alpha-D-Ribose 5-phosphate	C03736		C5H11O8P	C(C1C(C(C(O1)O)O)O)OP(=O)(O)O	KTVPXOYAKDPRHY-AIHAYLRMSA-N	No	-3.6	230.019	0
439655	d-Tartaric acid	C02107	HMDB0029878	C4H6O6	C(C(C(=O)O)O)(C(=O)O)O	FEWJPZIEWOKRBE-LWMBPPNESA-N	No	-1.9	150.016	0
439940	(S)-4-hydroxymandelic acid	C03198		C8H8O4	C1=CC(=CC=C1C(C(=O)O)O)O	YHXHKYRQLYQUIH-ZETCQYMHSA-N	No	0.3	168.042	0
440272	N-Acetyl-D-glucosamine 1-phosphate	C04256	HMDB0001367	C8H16NO9P	CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O	FZLJPEPAYPUMMR-RTRLPJTCSA-N	No	-3.7	301.056	0
25200469	C01882	C01882		C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(O4)CO)O)O)O)O	SDMADEZQMYCSNO-KEOHHSTQSA-N	No	-5.6	559.072	0
6971246	crotonate			C4H5O2-	CC=CC(=O)[O-]	LDHQCZJRKDOVOX-NSCUHMNNSA-M	No	1.4	85.029	-1
85257	Methanesulfonate			CH3O3S-	CS(=O)(=O)[O-]	AFVFQIVMOAPDHO-UHFFFAOYSA-M	No	-1	94.98	-1
3587356	isopropylacetate			C5H9O2-	CC(C)CC(=O)[O-]	GWYFCOCPABKNJV-UHFFFAOYSA-M	No	1.8	101.06	-1
114781	Pentanoate			C5H9O2-	CCCCC(=O)[O-]	NQPDZGIKBAWPEJ-UHFFFAOYSA-M	No	2	101.06	-1
5179950	Methylmercaptoacetate			C3H5O2S-	CSCC(=O)[O-]	HGTBAIVLETUVCG-UHFFFAOYSA-M	No	1.1	105.001	-1
3799774	4-oxohexanoic acid			C6H10O3	CCC(=O)CCC(=O)O	CLJBDOUIEHLLEN-UHFFFAOYSA-N	No	0	130.063	0
54675850	salicylate			C7H5O3-	C1=CC=C(C(=C1)C(=O)O)[O-]	YGSDEFSMJLZEOE-UHFFFAOYSA-M	No	2.4	137.024	-1
4740700	3-phenylpropionate			C9H9O2-	C1=CC=C(C=C1)CCC(=O)[O-]	XMIIGOLPHOKFCH-UHFFFAOYSA-M	No	2.5	149.06	-1
1549097	L-cysteine sulfinate			C3H6NO4S-	C(C(C(=O)[O-])[NH3+])S(=O)[O-]	ADVPTQAUNPRNPO-REOHCLBHSA-M	No	-4.1	152.002	-1
54675839	2,5-Dihydroxybenzoate			C7H5O4-	C1=CC(=C(C=C1O)C(=O)O)[O-]	WXTMDXOMEHJXQO-UHFFFAOYSA-M	No	2.3	153.019	-1
54708745	p-coumarate			C9H7O3-	C1=CC(=CC=C1C=CC(=O)O)[O-]	NGSWKAQJJWESNS-ZZXKWVIFSA-M	No	2.1	163.04	-1
25701	Cysteic Acid		HMDB0002757	C3H7NO5S	C(C(C(=O)O)N)S(=O)(=O)O	XVOYSCVBGLVSOL-UHFFFAOYSA-N	No	-4.5	169.004	0
4149208	Dodecanoate			C12H23O2-	CCCCCCCCCCCC(=O)[O-]	POULHZVOKOAJMA-UHFFFAOYSA-M	No	4.8	199.17	-1
108108	2-Deoxyglucose-6-phosphate			C6H13O8P	C(C=O)C(C(C(COP(=O)(O)O)O)O)O	MBPFNOMGYSRGQZ-PBXRRBTRSA-N	No	-4	244.035	0
439277	Isobutyryl coenzyme A			C25H42N7O17P3S	CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	AEWHYWSPVRZHCT-NNYIDDMCSA-N	No	-4.6	837.157	0
684	TDP-Glucose		HMDB0062805	C16H26N2O16P2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O	YSYKRGRSMLTJNL-UHFFFAOYSA-N	No	-5.5	564.076	0
92824	D-(+)-malic acid	C00497	HMDB0031518	C4H6O5	C(C(C(=O)O)O)C(=O)O	BJEPYKJPYRNKOW-UWTATZPHSA-N	No	-1.3	134.022	0
439766	D-(-)-Citramalic acid	C02612		C5H8O5	CC(CC(=O)O)(C(=O)O)O	XFTRTWQBIOMVPK-RXMQYKEDSA-N	No	-0.9	148.037	0
440639	(R)-2-Hydroxy-2-(4-hydroxyphenyl)acetic acid	C05343		C8H8O4	C1=CC(=CC=C1C(C(=O)O)O)O	YHXHKYRQLYQUIH-SSDOTTSWSA-N	No	0.3	168.042	0
1048	pyrazole	C00481		C3H4N2	C1=CNN=C1	WTKZEGDFNFYCGP-UHFFFAOYSA-N	No	0.3	68.037	0
1147	Trimethylsulfonium	C01008	HMDB0012295	C3H9S+	C[S+](C)C	NRZWQKGABZFFKE-UHFFFAOYSA-N	No	0.9	77.042	1
7894	ISOAMYLAMINE	C02640	HMDB0031659	C5H13N	CC(C)CCN	BMFVGAAISNGQNM-UHFFFAOYSA-N	No	1	87.105	0
440902	61278-21-5	C06057		C3H9NO2	C(C(CO)O)N	KQIGMPWTAHJUMN-VKHMYHEASA-N	No	-2	91.063	0
6115	ANILINE	C00292	HMDB0003012	C6H7N	C1=CC=C(C=C1)N	PAYRUJLWNCNPSJ-UHFFFAOYSA-N	No	0.9	93.058	0
1745	822-55-9	C05562		C4H6N2O	C1=C(NC=N1)CO	QDYTUZCWBJRHKK-UHFFFAOYSA-N	No	-0.8	98.048	0
249	betaine aldehyde	C00576	HMDB0001252	C5H12NO+	C[N+](C)(C)CC=O	SXKNCCSPZDCRFD-UHFFFAOYSA-N	No	-0.2	102.092	1
8102	Hexylamine	C08306	HMDB0032323	C6H15N	CCCCCCN	BMVXCPBXGZKUPN-UHFFFAOYSA-N	No	2.1	101.12	0
364	2,3-diaminopropanoic acid	C06393		C3H8N2O2	C(C(C(=O)O)N)N	PECYZEOJVXMISF-UHFFFAOYSA-N	No	-4.3	104.059	0
4266	muscimol	C08311		C4H6N2O2	C1=C(ONC1=O)CN	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	No	-1.4	114.043	0
439742	beta-Cyano-L-alanine	C02512	HMDB0060245	C4H6N2O2	C(C#N)C(C(=O)O)N	BXRLWGXPSRYJDZ-VKHMYHEASA-N	No	-3.7	114.043	0
5798	BENZIMIDAZOLE	C02009		C7H6N2	C1=CC=C2C(=C1)NC=N2	HYZJCKYKOHLVJF-UHFFFAOYSA-N	No	1.3	118.053	0
134490	(2S)-2,4-diaminobutanoic acid	C03283	HMDB0006284	C4H10N2O2	C(CN)C(C(=O)O)N	OGNSCSPNOLGXSM-VKHMYHEASA-N	No	-4.6	118.074	0
439656	2-Methyl-D-serine	C02115		C4H9NO3	CC(CO)(C(=O)O)N	CDUUKBXTEOFITR-SCSAIBSYSA-N	No	-3.9	119.058	0
2149	4-Amino-3-hydroxybutanoic acid	"C03678;D00174"	HMDB0061877	C4H9NO3	C(C(CN)O)C(=O)O	YQGDEPYYFWUPGO-UHFFFAOYSA-N	No	-4.1	119.058	0
2332	benzamidine	C01784		C7H8N2	C1=CC=C(C=C1)C(=N)N	PXXJHWLDUBFPOL-UHFFFAOYSA-N	No	0.7	120.069	0
2331	Benzamide	C09815	HMDB0004461	C7H7NO	C1=CC=C(C=C1)C(=O)N	KXDAEFPNCMNJSK-UHFFFAOYSA-N	No	0.6	121.053	0
15074	Isonicotinamide	C02421		C6H6N2O	C1=CN=CC=C1C(=O)N	VFQXVTODMYMSMJ-UHFFFAOYSA-N	No	-0.3	122.048	0
15070	Picolinamide	C01950		C6H6N2O	C1=CC=NC(=C1)C(=O)N	IBBMAWULFFBRKK-UHFFFAOYSA-N	No	0.2	122.048	0
439772	3-Chloro-L-alanine	C02635		C3H6ClNO2	C(C(C(=O)O)N)Cl	ASBJGPTTYPEMLP-REOHCLBHSA-N	No	-2.8	123.009	0
65040	5-Methylcytosine	C02376	HMDB0002894	C5H7N3O	CC1=C(NC(=O)N=C1)N	LRSASMSXMSNRBT-UHFFFAOYSA-N	No	-0.8	125.059	0
3614	1-Methylhistamine	C05127	HMDB0000898	C6H11N3	CN1C=C(N=C1)CCN	FHQDWPCFSJMNCT-UHFFFAOYSA-N	No	-0.6	125.095	0
7955	MELAMINE	C08737	HMDB0041922	C3H6N6	C1(=NC(=NC(=N1)N)N)N	JDSHMPZPIAZGSV-UHFFFAOYSA-N	No	-1.4	126.065	0
4091	metformin	"C07151;D04966"	HMDB0001921	C4H11N5	CN(C)C(=N)N=C(N)N	XZWYZXLIPXDOLR-UHFFFAOYSA-N	No	-1.3	129.101	0
28467	DIOXIDINE			C10H10N2O4	C1=CC=C2C(=C1)N(C(=C([N+]2=O)CO)CO)[O-]	DOIGHQCAQBRSKI-UHFFFAOYSA-N	No	-0.7	222.064	0
517737	forsterite			Mg2O4Si	[O-][Si]([O-])([O-])[O-].[Mg+2].[Mg+2]	HCWCAKKEBCNQJP-UHFFFAOYSA-N	Yes	NA	139.927	0
10307860	N-oxaloylglycine			C4H3NO4	C(C(=O)O)N1C(=O)C1=O	GHPGVCHKQHZMPS-UHFFFAOYSA-N	No	-0.7	129.006	0
3080614	N-Oxalylglycine			C4H5NO5	C(C(=O)O)NC(=O)C(=O)O	BIMZLRFONYSTPT-UHFFFAOYSA-N	No	-0.9	147.017	0
101294	2-Bromo-1-(3-methoxyphenyl)ethanone			C9H9BrO2	COC1=CC=CC(=C1)C(=O)CBr	IOOHBIFQNQQUFI-UHFFFAOYSA-N	No	2.6	227.979	0
72371	4'-Thiothymidine			C10H14N2O4S	CC1=CN(C(=O)NC1=O)C2CC(C(S2)CO)O	IVUDHNYLTWOARV-XLPZGREQSA-N	No	-0.4	258.067	0
9845059	(8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid			C27H32O4	CC12CCC3C(C1CCC2C(=O)C4=CC=C(C=C4)O)CC=C5C3(CCC(=C5)C(=O)O)C	RPNNXCYIESWDSC-JRZBRKEGSA-N	No	5.8	420.23	0
24857311	6-nitro-2-(3-chloropropyl)-1h-benz[de]isoquinoline-1,3-dione			C15H11ClN2O4	C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)CCCCl)[N+](=O)[O-]	LLJBMNWXSOWIFM-UHFFFAOYSA-N	No	2.9	318.041	0
278150	4-Nitro-2H-1,2,3-triazole			C2H2N4O2	C1=NNN=C1[N+](=O)[O-]	YXFWFUSVDJIVIV-UHFFFAOYSA-N	No	-0.2	114.018	0
8119	Hexamethyleneimine			C6H13N	C1CCCNCC1	ZSIQJIWKELUFRJ-UHFFFAOYSA-N	No	1.2	99.105	0
3037884	Hirsutine	C16972		C22H28N2O3	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34	NMLUOJBSAYAYEM-AZQGJTAVSA-N	No	3.4	368.21	0
135402013	GDP-Fuc			C16H25N5O15P2	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O	LQEBEXMHBLQMDB-UHFFFAOYSA-N	No	-5.7	589.082	0
150941	Glcnac6P			C8H16NO9P	CC(=O)NC(C=O)C(C(C(COP(=O)(O)O)O)O)O	QDSLHWJDSQGPEE-LXGUWJNJSA-N	No	-4.5	301.056	0
439161	Succinyl CoA		HMDB0001022	C25H40N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O	VNOYUJKHFWYWIR-FZEDXVDRSA-N	No	-6.2	867.131	0
10034657	2-(Thiazol-2-yl)ethanol			C5H7NOS	C1=CSC(=N1)CCO	YNSUBIQKQNBKJT-UHFFFAOYSA-N	No	0.6	129.025	0
9896164	Ac-DEVD-AMC			C30H37N5O13	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C	ALZSTTDFHZHSCA-RNVDEAKXSA-N	No	-1.3	675.239	0
18664814	Ac-Asp-Glu-Val-Asp			C20H30N4O12	CC(C)C(C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C	KUXLVFFUSZCVHJ-YWDSYVAPSA-N	No	-2.5	518.186	0
86576568	simplicifolianine			C21H18NO6+	COC1=C2C(=CC3=C1OCO3)CC[N+]4=CC5=CC6=C(C(=C5C=C24)CO)OCO6	OWCMZHAONWJGAF-UHFFFAOYSA-N	No	2.6	380.113	1
97679	Norsanguinarine		HMDB0030176	C19H11NO4	C1OC2=C(O1)C3=CN=C4C(=C3C=C2)C=CC5=CC6=C(C=C54)OCO6	CNXVDVMAYXLWPD-UHFFFAOYSA-N	No	4.3	317.069	0
14847270	6-Methoxydihydrosanguinarine			C21H17NO5	CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC	MHPDDMNAUJQRSW-UHFFFAOYSA-N	No	4.1	363.111	0
10860	1,5-Diphenylcarbazone			C13H12N4O	C1=CC=C(C=C1)NNC(=O)N=NC2=CC=CC=C2	ZFWAHZCOKGWUIT-UHFFFAOYSA-N	No	3.6	240.101	0
57380109	Olympicin A			C21H30O4	CCC(C)C(=O)C1=C(C=C(C=C1OCC=C(C)CCC=C(C)C)O)O	UMIJNJJRYSRDPG-KMPOOHAWSA-N	No	6.2	346.214	0
129651907	methoprolol			C6H9NO3	C1CN(C2(C1C2)C(=O)O)O	BQDKQPQPQCASQH-UHFFFAOYSA-N	No	-2	143.058	0
15226696	Conophylline			C44H50N4O10	CCC12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=C5C=C7C(=C6)NC8=C(CC9(C1C(O1)CN1C9C78CC1)CC)C(=O)OC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC	QZRIMAMDGWAHPQ-ATPAGDLWSA-N	No	3.7	794.353	0
23677995	Nuclear Fast Red			C14H8NNaO7S	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)[O-])O.[Na+]	IFSXZLJQEKGQAF-UHFFFAOYSA-M	Yes	NA	356.992	0
11520238	CHEMBL2146615			C31H38ClF2N5O6	CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCCNC(=O)N3C(C(=C(NC3=O)COC)C(=O)OC)C4=CC(=C(C=C4)F)F.Cl	PRHMKHZSQPQGCD-JCOPYZAKSA-N	Yes	NA	649.248	0
164521	Bepotastine besilate	D01654		C27H31ClN2O6S	C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O.C1=CC=C(C=C1)S(=O)(=O)O	UDGHXQPQKQPSBB-BOXHHOBZSA-N	Yes	NA	546.159	0
19003731	urea calcium sulphate			CH4CaN2O5S	C(=O)(N)N.[O-]S(=O)(=O)[O-].[Ca+2]	XQTIWHSAQUFHIT-UHFFFAOYSA-L	Yes	NA	195.947	0
545422	6-t-butyl-2,2,9,9-tetramethyl-3,5-decadien-7-yne			C18H30	CC(C)(C)C=CC=C(C#CC(C)(C)C)C(C)(C)C	BTWDIZWEXSBXOU-UHFFFAOYSA-N	No	7.3	246.235	0
590908	AC1LBXX9			C12H20	CC1(CC(=C)C(CC1=C)(C)C)C	FZNPHJGYLCVQAO-UHFFFAOYSA-N	No	3.7	164.157	0
10343454	Vercirnon			C22H21ClN2O4S	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=[N+](C=C3)[O-]	JRWROCIMSDXGOZ-UHFFFAOYSA-N	No	4.6	444.091	0
7707	3-Phenylpropanal		HMDB0033716	C9H10O	C1=CC=C(C=C1)CCC=O	YGCZTXZTJXYWCO-UHFFFAOYSA-N	No	1.3	134.073	0
4400782	4-(Dimethylamino)benzoyl chloride			C9H10ClNO	CN(C)C1=CC=C(C=C1)C(=O)Cl	UGJDXRVQCYBXAJ-UHFFFAOYSA-N	No	2.8	183.045	0
129715177	20-hydroxyeicosatrienoic acid			C20H34O3	C(CCCCCCC=CC=CC=CC(=O)O)CCCCCCO	XTCDXMVKTWNLIQ-SVKSIKSJSA-N	No	6.7	322.251	0
2762646	DAF-FM DA			C25H18F2N2O7	CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=C(C(=C(C=C5)NC)N)C(=O)O4)F)OC(=O)C)F	BEVHTVRRVVEMEF-UHFFFAOYSA-N	No	3.7	496.108	0
77703	Tosyl isocyanate			C8H7NO3S	CC1=CC=C(C=C1)S(=O)(=O)N=C=O	VLJQDHDVZJXNQL-UHFFFAOYSA-N	No	2.7	197.015	0
5941	Cystamine dihydrochloride			C4H14Cl2N2S2	C(CSSCCN)N.Cl.Cl	YUFRRMZSSPQMOS-UHFFFAOYSA-N	Yes	NA	223.998	0
3571582	2695-37-6			C8H7NaO3S	C=CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]	XFTALRAZSCGSKN-UHFFFAOYSA-M	Yes	NA	206.001	0
33744	2-Nonene			C9H18	CCCCCCC=CC	IICQZTQZQSBHBY-UHFFFAOYSA-N	No	4.8	126.141	0
87789042	lauric acid palmitic acid			C28H56O4	CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O	ZNHBVQBSJKAINO-UHFFFAOYSA-N	Yes	NA	456.418	0
9874190	K-7174 (dihydrochloride)			C33H50Cl2N2O6	COC1=CC(=CC(=C1OC)OC)C=CCCCN2CCCN(CC2)CCCC=CC3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl	JKAQFPBRMVEHBD-CHBZAFCASA-N	Yes	NA	640.305	0
23740	Potassium pyrophosphate			K4O7P2	[O-]P(=O)([O-])OP(=O)([O-])[O-].[K+].[K+].[K+].[K+]	RYCLIXPGLDDLTM-UHFFFAOYSA-J	Yes	NA	329.767	0
22328421	acetylaminofluorine			C2H4FNO	CC(=O)NF	QGNBDSPDXGLEJP-UHFFFAOYSA-N	No	-0.3	77.028	0
11492496	Zederone		HMDB0036767	C15H18O3	CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C	CVIVANCKIBYAOP-WEVVVXLNSA-N	No	2.5	246.126	0
2987927	monastrol			C14H16N2O3S	CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C	LOBCDGHHHHGHFA-UHFFFAOYSA-N	No	1.6	292.088	0
6436449	Triticonazole	C18815		C17H20ClN3O	CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C	PPDBOQMNKNNODG-ZROIWOOFSA-N	No	3.1	317.129	0
20586	Tetrapropylammonium hydroxide			C12H29NO	CCC[N+](CCC)(CCC)CCC.[OH-]	LPSKDVINWQNWFE-UHFFFAOYSA-M	Yes	NA	203.225	0
53342708	UNII-6553U4VG91			C19H25N3O2	C1CC(C1)N2CCN(CC2)C(=O)C3CC3C4=CC=C(C=C4)C(=O)N	VCQZCDSEWSFTPO-SJORKVTESA-N	No	1.2	327.195	0
4486	nifekalant			C19H27N5O5	CN1C(=CC(=O)N(C1=O)C)NCCN(CCCC2=CC=C(C=C2)[N+](=O)[O-])CCO	OEBPANQZQGQPHF-UHFFFAOYSA-N	No	1.1	405.201	0
17974062	7,8-dihydroflavone			C15H12O2	C1CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3	XJUDWZJIWYJCDH-UHFFFAOYSA-N	No	2.9	224.084	0
12310372	Hautriwaic acid			C20H28O4	CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO	PHKSUFCCGLWIMC-SIKIZQCASA-N	No	4.2	332.199	0
135413538	Fosaprepitant	D10895	HMDB0015662	C23H22F7N4O6P	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F	BARDROPHSZEBKC-OITMNORJSA-N	No	1	614.117	0
135413537	Ivemend			C37H56F7N6O16P	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NN(C(=O)N3)P(=O)([O-])[O-])C4=CC=C(C=C4)F.C[NH2+]CC(C(C(C(CO)O)O)O)O.C[NH2+]CC(C(C(C(CO)O)O)O)O	VRQHBYGYXDWZDL-OOZCZQCLSA-N	Yes	NA	1004.338	0
6537198	Indolylmethylglucosinolate			C16H20N2O9S2	C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O	DNDNWOWHUWNBCK-NMIPTCLMSA-N	No	-0.1	448.061	0
68972	1-Triacontanol	C08392		C30H62O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	REZQBEBOWJAQKS-UHFFFAOYSA-N	No	14.9	438.48	0
101704480	7-Hydroxystigmasterol			C29H48O2	CCC(C=CC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C	DPNNWDOFSGOYEK-QAGXDWCTSA-N	No	7.4	428.365	0
12309057	beta-sitosterol-3-O-beta-d-glucoside			C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-YRXDZNBRSA-N	No	7.7	576.439	0
16118969	nigaichigoside F1			C36H58O11	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O	WKKBYJLXSKPKSC-JVJIQXRHSA-N	No	2.5	666.398	0
44202896	Coreanoside F1			C72H110O24	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)OC6C(CC7(C(C6(CO)C(=O)O)CCC8(C7CC=C9C8(CCC3(C9C(C(CC3)C)(C)O)C(=O)OC3C(C(C(C(O3)CO)O)O)O)C)C)C)O)O)O)C)C)C2C1(C)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O	RGSHXVKKSKRNJG-YEWYEPQMSA-N	No	3.8	1358.739	0
447555	L-argininamide			C6H15N5O	C(CC(C(=O)N)N)CN=C(N)N	ULEBESPCVWBNIF-BYPYZUCNSA-N	No	-2.6	173.128	0
5232078	EUK-134			C18H20N2O4	COC1=CC=CC(=C1O)C=NCCN=CC2=C(C(=CC=C2)OC)O	POOCDAFRRKDABS-UHFFFAOYSA-N	No	2	328.142	0
24873300	Simmitecan			C34H38N4O6	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CC=C)OC(=O)N6CCC(CC6)N7CCCCC7)O	XPVBLGRILRVSLF-UMSFTDKQSA-N	No	3.3	598.279	0
11603813	Chimmitecan			C23H20N2O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CC=C)O)O	AXXPNDLHTNUMIK-QHCPKHFHSA-N	No	1.7	404.137	0
450096	Eovist			C23H33GdN3O11+3	CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Gd+3]	PCZHWPSNPWAQNF-UHFFFAOYSA-N	Yes	NA	685.136	3
4683192	873566-74-6			C6H7BFNO2	B(C1=C(C=CC(=C1)N)F)(O)O	CDZMVORRMKESPD-UHFFFAOYSA-N	No	NA	155.055	0
128137	Methyl helicterate			C40H56O6	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)OC	MYBPKOKJNVOFNJ-GTKYOZKMSA-N	No	9.9	632.408	0
22101213	217806-26-3			C8H17ClN2O2	CC(C)(C)OC(=O)NC1CNC1.Cl	VLOLOLUAVFGUTD-UHFFFAOYSA-N	Yes	NA	208.098	0
131751579	Avenacin A1		HMDB0034548	C55H83NO21	CC12CCC3(C4(CCC5C(C4CC6C3(C1(CC(C(C2)OC(=O)C7=CC=C(C=C7)NC)(C)C=O)O)O6)(CCC(C5(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C	CEZSTVGNCDXFGA-UHFFFAOYSA-N	No	0.6	1093.546	0
101366731	Augustamine			C17H19NO4	CN1CCC23C1CCC4C2OC(O4)C5=CC6=C(C=C35)OCO6	CBTLTHNUFAXDBE-PQNNKEJUSA-N	No	1.8	301.131	0
1549026	GERANYL ACETATE	C09861	HMDB0061816	C12H20O2	CC(=CCCC(=CCOC(=O)C)C)C	HIGQPQRQIQDZMP-DHZHZOJOSA-N	No	3.5	196.146	0
57405781	1h,8h-pyrano[3,4-c]pyran-1,8-dione			C8H4O4	C1=COC(=O)C2=C1C=COC2=O	XZFSVGMVSIMOJC-UHFFFAOYSA-N	No	0.5	164.011	0
71812207	CHEMBL2443056			C20H18O8	CC1=C(C2=C(C(=O)O1)C(=O)OC(=C2)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)C	PWCGCHDQMWGBQX-UHFFFAOYSA-N	No	1.9	386.1	0
19738003	3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-ol 1,1-dioxide			C6H7NO3S2	C1C(C2=C(C=CS2)S(=O)(=O)N1)O	KEPIKQKCKNDGKJ-UHFFFAOYSA-N	No	-0.5	204.987	0
3038498	Fospropofol		HMDB0015661	C13H21O5P	CC(C)C1=C(C(=CC=C1)C(C)C)OCOP(=O)(O)O	QVNNONOFASOXQV-UHFFFAOYSA-N	No	2.5	288.113	0
123340	Hypoiodous acid			HIO	OI	GEOVEUCEIQCBKH-UHFFFAOYSA-N	No	0.4	143.907	0
6918426	Co 101244 hydrochloride			C21H28ClNO3	CC1=CC=C(C=C1)CC2(CCN(CC2)CCOC3=CC=C(C=C3)O)O.Cl	WFFZHKKSIDENAJ-UHFFFAOYSA-N	Yes	NA	377.176	0
9816485	(R)-Licarbazepine		HMDB0060701	C15H14N2O2	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	BMPDWHIDQYTSHX-CQSZACIVSA-N	No	1.4	254.106	0
5281229	Capsorubin	C08585	HMDB0036924	C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C1(CC(CC1(C)C)O)C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C	GVOIABOMXKDDGU-YUURSNASSA-N	No	10.3	600.418	0
13270162	Ferrous aspartate			C4H5FeNO4	C(C(C(=O)[O-])N)C(=O)[O-].[Fe+2]	KKPUODLFBBWJPH-DKWTVANSSA-L	Yes	NA	186.957	0
127750	Rhodamine 800			C26H26ClN3O5	C1CC2=C3C(=C4C(=C2)C(=C5C=C6CCC[N+]7=C6C(=C5O4)CCC7)C#N)CCCN3C1.[O-]Cl(=O)(=O)=O	HACOCUMLBPNDIN-UHFFFAOYSA-M	Yes	NA	495.156	0
10986146	sodium methyl			CH3Na	[CH3-].[Na+]	HSFQBFMEWSTNOW-UHFFFAOYSA-N	Yes	NA	38.013	0
23663626	5026-62-0	D02458		C8H7NaO3	COC(=O)C1=CC=C(C=C1)[O-].[Na+]	PESXGULMKCKJCC-UHFFFAOYSA-M	Yes	NA	174.029	0
6914666	FG-2216			C12H9ClN2O4	C1=CC=C2C(=C1)C(=C(N=C2Cl)C(=O)NCC(=O)O)O	OUQVKRKGTAUJQA-UHFFFAOYSA-N	No	2.5	280.025	0
5321950	Tiglic aldehyde			C5H8O	CC=C(C)C=O	ACWQBUSCFPJUPN-HWKANZROSA-N	No	0.9	84.058	0
71201	Aminodeoxykanamycin			C18H37N5O10	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)N)N	SKKLOUVUUNMCJE-DNGLBLDUSA-N	No	-7.2	483.254	0
101377895	Tenacigenin A			C21H32O5	CC12CCC(CC1CCC34C2C5C(C6(C3(CCC6C(O5)(O4)C)O)C)O)O	VGMNNBZQBSKEPP-ZQEUBWAKSA-N	No	1.4	364.225	0
102153485	Tenacigenoside A			C35H56O12	CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C(C3)CCC56C4C(C(C7(C5(O6)CCC7C(=O)C)C)O)O)C)C)O)OC)O	WGOHWIVFCMYBJP-WNLBOENISA-N	No	0.7	668.377	0
101377892	Marsdenoside I			C35H56O12	CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C(C3)CCC56C4C7C(C8(C5(CCC8C(O7)(O6)C)O)C)O)C)C)O)OC)O	PAERTLROQPIJHB-GOZPKEDFSA-N	No	1.3	668.377	0
54210468	ethyl lysine			C8H18N2O2	CCNC(CCCCN)C(=O)O	PVPFJQSVZPTWMY-ZETCQYMHSA-N	No	-2.4	174.137	0
16211466	Cerium(III) nitrate hexahydrate			CeH12N3O15	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Ce+3]	QQZMWMKOWKGPQY-UHFFFAOYSA-N	Yes	NA	433.932	0
11849514	Calhex-231			C25H27ClN2O	CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC=C(C=C4)Cl	YTFUQWWKTIWYEY-CQLNOVPUSA-N	No	5.9	406.181	0
9811606	GGTI298			C27H33N3O3S	CC(C)CC(C(=O)OC)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC3=CC=CC=C32	XVWPFYDMUFBHBF-CLOONOSVSA-N	No	5.1	479.224	0
5320946	Rhamnocitrin	C17059		C16H12O6	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O	MQSZRBPYXNEFHF-UHFFFAOYSA-N	No	2.2	300.063	0
12185	Ethyl thioglycolate			C4H8O2S	CCOC(=O)CS	PVBRSNZAOAJRKO-UHFFFAOYSA-N	No	0.8	120.025	0
61792	Tennam			C6H12MnN2S4	CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Mn+2]	KQUQKVGNBPTEFO-UHFFFAOYSA-L	Yes	NA	294.926	0
86035995	3,6-dinitrobenzo[e]pyrene			C20H10N2O4	C1=CC=C2C3=C4C(=C(C=C3)[N+](=O)[O-])C=CC5=C(C=CC(=C54)C2=C1)[N+](=O)[O-]	JGKRGKLVJHVQGY-UHFFFAOYSA-N	No	5.7	342.064	0
7616033	H-151			C17H17N3O	CCC1=CC=C(C=C1)NC(=O)NC2=CNC3=CC=CC=C32	UJZDIKVQFMCLBE-UHFFFAOYSA-N	No	3.4	279.137	0
10249534	YS-49			C20H20BrNO2	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=CC4=CC=CC=C43.Br	JXFRKNGQHAAJKY-UHFFFAOYSA-N	Yes	NA	385.068	0
9874560	Lafamme			C43H57NO5	CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C.CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O	LRHSUZNWLAJWRT-GAJBHWORSA-N	Yes	NA	667.424	0
6918454	212631-79-3			C17H14ClF2IN2O2	C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl	GFMMXOIFOQCCGU-UHFFFAOYSA-N	No	5.6	477.976	0
160497	Cycloartane			C30H52	CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCCC5(C)C)C)C	BSLYZLYLUUIFGZ-JRUDBKCSSA-N	No	11.8	412.407	0
447315	mesotartaric acid	C00552		C4H6O6	C(C(C(=O)O)O)(C(=O)O)O	FEWJPZIEWOKRBE-XIXRPRMCSA-N	No	-1.9	150.016	0
124978	Diprofos			C50H67F2O15P	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC.CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C	AXHJBJFZCVLYMF-BNHMPRSJSA-N	Yes	NA	976.419	0
107835	17,21-Dihydroxypregn-4-en-3-one			C21H32O3	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(CCO)O)C	ABBVGECYEGYVPY-CEGNMAFCSA-N	No	3.2	332.235	0
15736732	Kirenol			C20H34O4	CC1(CCC2C(=C1)CCC3C2(CC(CC3(C)CO)O)C)C(CO)O	NRYNTARIOIRWAB-JPDRSCFKSA-N	No	2	338.246	0
60983	2,3-HEPTANEDIONE		HMDB0031476	C7H12O2	CCCCC(=O)C(=O)C	FJPGAMCQJNLTJC-UHFFFAOYSA-N	No	1	128.084	0
2737701	2-Amino-5-fluoropyridine			C5H5FN2	C1=CC(=NC=C1F)N	YJTXQLYMECWULH-UHFFFAOYSA-N	No	0.6	112.044	0
9948	1,2-Diphenylethanone			C14H12O	C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2	OTKCEEWUXHVZQI-UHFFFAOYSA-N	No	3.2	196.089	0
204107	Maropitant citrate	D04860		C38H50N2O9	CC(C)(C)C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O	PGVSXRHFXJOMGW-YBZGWEFGSA-N	Yes	NA	678.352	0
10022985	87153-04-6			C20H27N5O3	C1CC(CCC1N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4)O	KFXNZXLUGHLDBB-UHFFFAOYSA-N	No	1.9	385.211	0
4378	N-Methylvaline			C6H13NO2	CC(C)C(C(=O)O)NC	AKCRVYNORCOYQT-UHFFFAOYSA-N	No	-1.5	131.095	0
6733	VALONE			C14H14O3	CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O	PVWMAOPFDINGAY-UHFFFAOYSA-N	No	2.6	230.094	0
560437	N-Methylisoleucine			C7H15NO2	CCC(C)C(C(=O)O)NC	KSPIYJQBLVDRRI-UHFFFAOYSA-N	No	-1.8	145.11	0
10380405	Indenopyridine			C22H27N	CCN1CCC2C(C1)C3=C(C2C4=CC=C(C=C4)C)C=C(C=C3)C	AYJJTPLDSZAGGA-QOMKKIOMSA-N	No	5	305.214	0
94583	Commando			C19H19ClFNO3	CC(C)OC(=O)C(C)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2	IKVXBIIHQGXQRQ-CYBMUJFWSA-N	No	4	363.104	0
186674	2-chloro-4-(3-chlorophenyl)phenol			C12H8Cl2O	C1=CC(=CC(=C1)Cl)C2=CC(=C(C=C2)O)Cl	JOHAARQQFBMIOV-UHFFFAOYSA-N	No	4.4	237.995	0
3035980	(E)-4-Hydroxy-N-desmethyl Tamoxifen		HMDB0142440	C25H27NO2	CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3	MHJBZVSGOZTKRH-OCOZRVBESA-N	No	6.3	373.204	0
28241	Acridine half-mustard			C19H21Cl2N3O	COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl	OAPNFEMIOBGOHM-UHFFFAOYSA-N	No	5.2	377.106	0
119057574	UNII-H0X6UKX533			C10H15N3NaO6S-	C(CC(=O)NC(CS)C(=O)NCC(=O)[O-])C(C(=O)[O-])N.[Na+]	QWXDICNEPRTOLR-GEMLJDPKSA-L	Yes	NA	328.058	-1
88211	3-Mercapto-1-propanol			C3H8OS	C(CO)CS	SHLSSLVZXJBVHE-UHFFFAOYSA-N	No	0.2	92.03	0
5748957	3,4-Dihydroxy-5-nitrobenzaldehyde			C7H5NO5	C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=O	BBFJODMCHICIAA-UHFFFAOYSA-N	No	1.1	183.017	0
108197	Tripolyphosphate ion			HO9P4-5	[O-]P(=O)([O-])OP(=O)([O-])OP(=P)([O-])[O-]	VJAJJUVPTUWMQQ-UHFFFAOYSA-K	No	-4.2	268.857	-5
21977634	7649-63-0			C14H8O4-2	C1=CC=C(C=C1)C2=C(C(=CC=C2)C(=O)[O-])C(=O)[O-]	HSSYVKMJJLDTKZ-UHFFFAOYSA-L	No	3.9	240.042	-2
91043492	hexachlorocyclopentenyl-dibromocyclooctane			C13H14Br2Cl6	C1CC=C(C1)C2(C(CCCC(C(C2(Cl)Cl)(Cl)Cl)Cl)(Br)Br)Cl	CBBNBBOFKOLHDC-UHFFFAOYSA-N	No	7	541.754	0
99693	Skimmin			C15H16O8	C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O	VPAOSFFTKWUGAD-TVKJYDDYSA-N	No	-0.7	324.085	0
73353383	6-hydroxy-1-methylindole-3-acetonitrile			C11H10N2O	CN1C=C(C2=C1C=C(C=C2)O)CC#N	YUWVPNCBVJELGJ-UHFFFAOYSA-N	No	1.3	186.079	0
11954881	Caulilexin C		HMDB0040973	C11H10N2O	CON1C=C(C2=CC=CC=C21)CC#N	LIJIPBYXIXTNLE-UHFFFAOYSA-N	No	2.1	186.079	0
761523	m-3M3FBS			C16H16F3NO2S	CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC(=C2)C(F)(F)F)C	ZIIUUSVHCHPIQD-UHFFFAOYSA-N	No	4.4	343.085	0
158277	Yuanhuafine			C29H32O10	CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C	YUNIKDZHTDZEHX-RWCOBRMTSA-N	No	1.1	540.2	0
25134303	CCX140			C20H13ClF3N5O3S	CC1=CC(=C(N=C1)C(=O)C2=C3C=CNC3=NC=N2)NS(=O)(=O)C4=CC(=C(C=C4)Cl)C(F)(F)F	LUUMLYXKTPBTQR-UHFFFAOYSA-N	No	4.6	495.038	0
7393	4-tert-Butylphenol	C14200	HMDB0032063	C10H14O	CC(C)(C)C1=CC=C(C=C1)O	QHPQWRBYOIRBIT-UHFFFAOYSA-N	No	3.3	150.104	0
6997	2-ETHYLPHENOL	C14385		C8H10O	CCC1=CC=CC=C1O	IXQGCWUGDFDQMF-UHFFFAOYSA-N	No	2.5	122.073	0
5280527	N-Feruloylglycine	C02564	HMDB0059747	C12H13NO5	COC1=C(C=CC(=C1)C=CC(=O)NCC(=O)O)O	CLGNQAIRBLDHIN-HWKANZROSA-N	No	0.9	251.079	0
10340439	Triclabendazole sulfone			C14H9Cl3N2O3S	CS(=O)(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl	ZEIHWBIRYIXBSV-UHFFFAOYSA-N	No	4.5	389.94	0
25126515	DORA-22			C23H22F2N4O2	CC1CCC(CN1C(=O)C2=C(C=CC(=C2)F)C3=NC=CC=N3)COC4=NC=C(C=C4)F	ADNQCBKNFSDDHY-HZPDHXFCSA-N	No	3.6	424.171	0
969472	Eszopiclone	D02624	HMDB0014546	C17H17ClN6O3	CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl	GBBSUAFBMRNDJC-INIZCTEOSA-N	No	0.5	388.105	0
2792801	5425-81-0			C8H9ClN2O3	C1=CC(=CC=C1C(=O)CN)[N+](=O)[O-].Cl	UJBOVJRECBNSDI-UHFFFAOYSA-N	Yes	NA	216.03	0
67657	2-Amino-2'-fluoro-5-nitrobenzophenone			C13H9FN2O3	C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N)F	ZTEHQPVGEHUXHI-UHFFFAOYSA-N	No	3.1	260.06	0
5270766	Besifovir			C10H14N5O4P	C1CC1(CN2C=NC3=CN=C(N=C32)N)OCP(=O)(O)O	KDNSSKPZBDNJDF-UHFFFAOYSA-N	No	-1.8	299.078	0
11953346	OTX008			C52H72N8O8	CN(C)CCNC(=O)COC1=C2CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=CC=CC(=C5OCC(=O)NCCN(C)C)CC1=CC=C2)OCC(=O)NCCN(C)C)OCC(=O)NCCN(C)C	CQVAQQNDZCZBSU-UHFFFAOYSA-N	No	5.1	936.547	0
156006	Acetyllycopsamine	C16751		C17H27NO6	CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O	RKDOFSJTBIDAHX-OFSOMGBPSA-N	No	0.1	341.184	0
24739943	AST-1306			C24H18ClFN4O2	C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl	MVZGYPSXNDCANY-UHFFFAOYSA-N	No	5.4	448.11	0
131770010	Metabolite M6		HMDB0061034	C30H42N4O4	CC(C)(C)NC(=O)C1CNCCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O	MKMGKCALCCOODL-GVPWJHIJSA-N	No	1.9	522.321	0
25027665	1050500-29-2			C31H26ClFN4O5S	CC1=CC=C(C=C1)S(=O)(=O)O.C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl	ZMUKJEHWLJBODV-UHFFFAOYSA-N	Yes	NA	620.13	0
19066657	4-mercapto-ethyl-pyridine			C7H9NS	CCC1=CC(=S)C=CN1	HIJXBFJPIKJPAF-UHFFFAOYSA-N	No	1.5	139.046	0
129682065	sodium iron ethylenediaminetetraacetate			C10H15FeN2NaO8	C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)O.[Na+].[Fe]	KWDVOSKBHNYJOX-UHFFFAOYSA-M	Yes	NA	370.008	0
9917528	UNII-477M7SA9N9			C26H43N5O10P2	CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C.OP(=O)(O)O.OP(=O)(O)O	QCSYJICXNUHBML-CGCNXJRXSA-N	Yes	NA	647.249	0
129700178	aspartate oxygen			C4H5NO5	C1C(C(=O)OOOC1=O)N	QQLDJIGLWLOQGH-REOHCLBHSA-N	No	-0.9	147.017	0
22321311	carbonate oxygen			CO4	C1(=O)OOO1	ITOJEBDYSWRTML-UHFFFAOYSA-N	No	0.5	75.98	0
14274807	2,2',4-tribromodiphenyl ether			C12H7Br3O	C1=CC=C(C(=C1)OC2=C(C=C(C=C2)Br)Br)Br	VYBFILXLBMWOLI-UHFFFAOYSA-N	No	5.5	405.803	0
88685	2-Bromo-2-methylpropionyl bromide			C4H6Br2O	CC(C)(C(=O)Br)Br	YOCIJWAHRAJQFT-UHFFFAOYSA-N	No	2.2	229.876	0
18831	3397-62-4	C06560		C3H4ClN5	C1(=NC(=NC(=N1)Cl)N)N	FVFVNNKYKYZTJU-UHFFFAOYSA-N	No	-0.1	145.016	0
344468	Taraxasterol acetate			C32H52O2	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)OC(=O)C)C	SFEUTIOWNUGQMZ-UHFFFAOYSA-N	No	9.7	468.397	0
11399451	Jsp002881			C19H15IN5O8S2+	C1=CC(=CC=C1[NH+]2N=C(NN2C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)I	PAJSIAXXSFQVPJ-UHFFFAOYSA-O	No	3.2	631.941	1
94371	Nandrolone laurate	D08251		C30H48O3	CCCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C	OXXNTXVXBWLYQE-PVHICTMWSA-N	No	8.4	456.36	0
5395	03/10/3637			C9H19NO2	CC1(CC(CC(N1O)(C)C)O)C	CSGAUKGQUCHWDP-UHFFFAOYSA-N	No	0.9	173.142	0
4963	prosultiamine			C15H24N4O2S2	CCCSSC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO	UDCIYVVYDCXLSX-UHFFFAOYSA-N	No	1.1	356.134	0
135460230	Pyridine-4-aldoxime			C6H6N2O	C1=CN=CC=C1C=NO	OFYLBLSSPQTTHT-VMPITWQZSA-N	No	0.8	122.048	0
101290464	83329-73-1			C38H58O11	CCC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C=C(C=C(C(=O)O2)C)C)C)O)C)C)OC)O)O)OC(=O)C=CC(=O)O)C	UGIOXKVQFJIRMZ-JICSDFQSSA-N	No	6.1	690.398	0
54613387	Mito-tempol			C31H41BrNO2P	CC1(CC(CC(N1O)(C)C)OCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C.[Br-]	AIQMYWZQFQQTIQ-UHFFFAOYSA-M	Yes	NA	569.206	0
123687	UNII-TVR278807B			C26H34N8O5	C1CC(NC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(=O)C(CCCN=C(N)N)NC3=CC=C(C=C3)[N+](=O)[O-]	FMZSPKHRNVLPID-FSSWDIPSSA-N	No	1.5	538.265	0
23649154	Tegobuvir	D09971		C25H14F7N5	C1=CC=C(C(=C1)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F	XBEQSQDCBSKCHJ-UHFFFAOYSA-N	No	4.7	517.114	0
66621102	GS-5885			C49H54F2N8O6	CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)C9C1CCC(C1)N9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	VRTWBAAJJOHBQU-UHFFFAOYSA-N	No	7.4	888.413	0
6918651	376640-41-4			C17H21ClN4O3S2	CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=NC(=CS2)CC(=O)N3CCN(CC3)C	YDPRNGAPPNPYQQ-UHFFFAOYSA-N	No	2	428.074	0
5909	Pilocarpine hydrochloride	D02200		C11H17ClN2O2	CCC1C(COC1=O)CC2=CN=CN2C.Cl	RNAICSBVACLLGM-GNAZCLTHSA-N	Yes	NA	244.098	0
11056	Polyporic acid			C18H12O4	C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=CC=C3)O	HZKFHDXTSAYOSN-UHFFFAOYSA-N	No	3	292.074	0
90479727	Kadian NT			C54H64ClN3O14S	C[NH+]1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.C[NH+]1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O.[O-]S(=O)(=O)[O-].Cl	GHQDFWSQYLBXJZ-OIEAAWCKSA-N	Yes	NA	1045.38	0
128919	Xaliproden	D06327		C24H22F3N	C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC4=CC=CC=C4C=C3	WJJYZXPHLSLMGE-UHFFFAOYSA-N	No	6.2	381.17	0
539170	Thiacremonone		HMDB0035901	C6H8O3S	CC1=C(C(=O)C(S1)(C)O)O	JYMIRUWYSKOKRU-UHFFFAOYSA-N	No	0.5	160.019	0
199470	Triaminophenyl phosphate			C18H18N3O4P	C1=CC(=CC=C1N)OP(=O)(OC2=CC=C(C=C2)N)OC3=CC=C(C=C3)N	ZYPZVOKVDNSKLP-UHFFFAOYSA-N	No	2.5	371.103	0
61542	Sodium superoxide			NaO2+	O=O.[Na+]	ZBNMBCAMIKHDAA-UHFFFAOYSA-N	Yes	NA	54.98	1
53471835	Miglyol 840			C39H80O10	CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O	PWEOPMBMTXREGV-UHFFFAOYSA-N	Yes	NA	708.575	0
134827526	H-Tyr-Glu(AMC)-Val-Lys-Val-Ile-NH2			C46H67N9O10	CCC(C)C(C(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C)NC(=O)C(CC3=CC=C(C=C3)O)N	HLZUGGDBRCVANZ-YRQOGLRMSA-N	No	2.3	905.501	0
75332	(3-Chlorophenyl)hydrazine			C6H7ClN2	C1=CC(=CC(=C1)Cl)NN	GFPJLZASIVURDY-UHFFFAOYSA-N	No	1.8	142.03	0
154058	Solifenacin hydrochloride			C23H27ClN2O2	C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5.Cl	YAUBKMSXTZQZEB-VROPFNGYSA-N	Yes	NA	398.176	0
176885	ethynylcytidine			C11H13N3O5	C#CC1(C(OC(C1O)N2C=CC(=NC2=O)N)CO)O	JFIWEPHGRUDAJN-DYUFWOLASA-N	No	-2.7	267.086	0
16638	Propyl methacrylate			C7H12O2	CCCOC(=O)C(=C)C	NHARPDSAXCBDDR-UHFFFAOYSA-N	No	2.5	128.084	0
66220	78-26-2			C7H16O2	CCCC(C)(CO)CO	JVZZUPJFERSVRN-UHFFFAOYSA-N	No	0.9	132.115	0
3083346	Acarviosin			C14H25NO8	CC1C(C(C(C(O1)OC)O)O)NC2C=C(C(C(C2O)O)O)CO	KFHKERRGDZTZQJ-HHHVGSORSA-N	No	-3.7	335.158	0
444139	4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE			C6H13NO4	CC1C(C(C(C(O1)O)O)O)N	RJKBJEZZABBYBA-DVKNGEFBSA-N	No	-2.3	163.084	0
6851	86-65-7			C10H9NO6S2	C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N	CMOLPZZVECHXKN-UHFFFAOYSA-N	No	0	302.987	0
3795	WHI-P154			C16H14BrN3O3	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)O)Br)OC	CBIAKDAYHRWZCU-UHFFFAOYSA-N	No	3.7	375.022	0
1697	DAPH			C20H15N3O2	C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4	AAALVYBICLMAMA-UHFFFAOYSA-N	No	3.8	329.116	0
100217	Ibogamine			C19H24N2	CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45	LRLCVRYKAFDXKU-YGOSVGOTSA-N	No	3.9	280.194	0
6399095	Isonitrosoacetone			C3H5NO2	CC(=O)C=NO	OVGLVOLWBBGQHS-DUXPYHPUSA-N	No	0.4	87.032	0
24829321	SCHEMBL4966983			C24H53NO5P2	CCOCCN(CCP(CCCOC)CCCOC)CCP(CCCOC)CCCOC	NTQMTSYNEGNOQF-UHFFFAOYSA-N	No	0.7	497.34	0
9568614	Esomeprazole	D07917	"HMDB0005009;HMDB0014874"	C17H19N3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	SUBDBMMJDZJVOS-DEOSSOPVSA-N	No	2.2	345.115	0
66978509	saccharin water			C7H7NO4S	C1=CC=C2C(=C1)C(=O)NS2(=O)=O.O	BPFBRCLHLQNRKL-UHFFFAOYSA-N	Yes	NA	201.01	0
158797	Tecalcet			C18H22ClNO	CC(C1=CC(=CC=C1)OC)NCCCC2=CC=CC=C2Cl	ZVQUCWXZCKWZBP-CQSZACIVSA-N	No	4.6	303.139	0
5354040	S1P3			C19H34O3	CCCCCC1C(O1)CC=CCCCCCCCC(=O)OC	JTSVQVYMBXVLFI-FMIVXFBMSA-N	No	5.9	310.251	0
21567	Cyclohexylmethylnitrosamine			C7H14N2O	CN(C1CCCCC1)N=O	KZRHBQXJMQDNEZ-UHFFFAOYSA-N	No	2	142.111	0
91617971	UNII-X42P3B148J			C27H33ClO12	CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)Cl	ZYZULHSUKTZGTR-PTNNFGGUSA-N	No	1	584.166	0
33919	27503-81-7	D10005		C13H10N2O3S	C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O	UVCJGUGAGLDPAA-UHFFFAOYSA-N	No	2	274.041	0
12855	2-Phenylbenzimidazole			C13H10N2	C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2	DWYHDSLIWMUSOO-UHFFFAOYSA-N	No	3.2	194.084	0
7019255	Enzacamene			C18H22O	CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C	HEOCBCNFKCOKBX-RELGSGGGSA-N	No	4.5	254.167	0
9864316	5-Hydroxy Rosiglitazone		HMDB0060981	C18H19N3O4S	CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=NC=C(C=C3)O	AGQGGZNSVNKGDU-UHFFFAOYSA-N	No	2.8	373.11	0
5355836	4-Methyldaphnetin		HMDB0136757	C10H8O4	CC1=CC(=O)OC2=C1C=CC(=C2O)O	NWQBYMPNIJXFNQ-UHFFFAOYSA-N	No	1.1	192.042	0
2734059	3945-69-5			C10H17ClN4O3	C[N+]1(CCOCC1)C2=NC(=NC(=N2)OC)OC.[Cl-]	BMTZEAOGFDXDAD-UHFFFAOYSA-M	Yes	NA	276.099	0
6436023	Citreoviridin	C16766		C23H30O6	CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O	JLSVDPQAIKFBTO-OMCRQDLASA-N	No	2.6	402.204	0
14396865	Eurycomanol			C20H26O9	CC1=CC(C(C2(C1CC3C45C2C(C(C(=C)C4(C(C(=O)O3)O)O)O)(OC5)O)C)O)O	QPHFGJSVJHRLFM-KKSWBDSZSA-N	No	-3.1	410.158	0
129848452	N-[N-(3,5-difluorophenacetyl-l-alanyl)]-(s)-phenylglycine t-butyl ester			C23H24F2N2O5	CC(C)(C)OC(=O)CN1C2=CC=C(C=C2)OC(=O)C1(CC(=O)CC3=CC(=CC(=C3)F)F)N	KYFVLVYPCCOOMA-QHCPKHFHSA-N	No	3.5	446.165	0
3321	Falcarindiol			C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-UHFFFAOYSA-N	No	4.4	260.178	0
10889	Cetyl palmitate	"C13821;D08888"		C32H64O2	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	PXDJXZJSCPSGGI-UHFFFAOYSA-N	No	15.2	480.491	0
5281828	MAYTANSINE	"C10606;D04864"		C34H46ClN3O10	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O	WKPWGQKGSOKKOO-RSFHAFMBSA-N	No	2	691.287	0
6918340	Belotecan hydrochloride	D03225		C25H28ClN3O4	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CCNC(C)C)O.Cl	SJKBXKKZBKCHET-UQIIZPHYSA-N	Yes	NA	469.177	0
5283499	1-Palmitoyl-2-oleoylphosphatidylserine		HMDB0012357	C40H76NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC	OIWCYIUQAVBPGV-DAQGAKHBSA-N	No	10	761.521	0
4339	Ac-Yvad-cho			C23H32N4O8	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C	LPIARALSGDVZEP-UHFFFAOYSA-N	No	-0.8	492.222	0
16064853	ME1071			C8H10Na2O4	CCC(=C(CC)C(=O)[O-])C(=O)[O-].[Na+].[Na+]	GLJFFZOATODZQQ-XNOMRPDFSA-L	Yes	NA	216.037	0
4043357	HEMADO			C17H23N5O4	CCCCC#CC1=NC2=C(C(=N1)NC)N=CN2C3C(C(C(O3)CO)O)O	KOCIMZNSNPOGOP-UHFFFAOYSA-N	No	1.9	361.175	0
31068	Benzoylprop-ethyl	C19044		C18H17Cl2NO3	CCOC(=O)C(C)N(C1=CC(=C(C=C1)Cl)Cl)C(=O)C2=CC=CC=C2	SLCGUGMPSUYJAY-UHFFFAOYSA-N	No	4.1	365.059	0
56842139	Gentamicin sulfate mixture with paromomycin sulfate			C44H92N10O29S2	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC.C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O	AENMFAVRQFFUDK-OOVPIQBXSA-N	Yes	NA	1288.547	0
3013483	"N,N-dimethylformamide; methylsulfinylmethane"			C5H13NO2S	CN(C)C=O.CS(=O)C	GINQYTLDMNFGQP-UHFFFAOYSA-N	Yes	NA	151.067	0
71308589	SORBITAN SESQUIOLEATE			C66H126O16	CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.C1C(C(C(O1)C(CO)O)O)O.C1C(C(C(O1)C(CO)O)O)O	SPFRYHCSFBFNTR-RKGWDQTMSA-N	Yes	NA	1174.905	0
57713852	KD4GWWK597			C19H21ClN5O5P	CC1=CN=C(C(=C1OC)C)CN2C=C(C3=C2N=C(N=C3Cl)N)C#CCCOP(=O)(O)O	BMZGPNGECPQAGB-UHFFFAOYSA-N	No	1.4	465.097	0
46878528	imidazolysine			C16H29N4O4+	CC1=C[N+](=CN1CCCCC(C(=O)O)N)CCCCC(C(=O)O)N	NVJLIMSDAPOFHF-KBPBESRZSA-O	No	-4.6	341.219	1
13145	CUPRIC LACTATE			C6H10CuO6	CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Cu+2]	DYROSKSLMAPFBZ-UHFFFAOYSA-L	Yes	NA	240.977	0
129728754	strontium fructose 1,6-diphosphate			C6H10O12P2Sr2	C(C(C(C(C(=O)COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-].[Sr+2].[Sr+2]	QQBHEDYCJHARBS-ABICQQBESA-J	Yes	NA	511.776	0
66589	1-Naphthyl isocyanate			C11H7NO	C1=CC=C2C(=C1)C=CC=C2N=C=O	BDQNKCYCTYYMAA-UHFFFAOYSA-N	No	3.7	169.053	0
46206548	Foliamangiferoside A			C20H22O10	COC1=C(C(=C(C(=C1)O)C(=O)C2=CC=C(C=C2)O)O)C3C(C(C(C(O3)CO)O)O)O	XASGDINAKYXGSY-PQSJUMPYSA-N	No	0.3	422.121	0
11321095	1,2,3-Triazine, 4-phenyl-			C9H7N3	C1=CC=C(C=C1)C2=NN=NC=C2	YUXBNNVWBUTOQZ-UHFFFAOYSA-N	No	1	157.064	0
44456226	CHEMBL428780			C15H13N3	C1=CC=C(C=C1)C2=NC=C(C=C2)CN3C=CN=C3	LWADKIHYDIYKDX-UHFFFAOYSA-N	No	2.2	235.111	0
10264031	hypnophilin			C15H20O3	CC1(CC2CC34C(O3)C(=O)C(=C)C4(C2C1O)C)C	FBSAMOXBBLSEEW-ZYHYCFKLSA-N	No	1.9	248.141	0
51353524	Zabofloxacin hydrochloride			C19H21ClFN5O4	CON=C1CN(CC12CNC2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5CC5)C(=O)O)F.Cl	IFPBSRFVNPCZMK-BJMORVNCSA-N	Yes	NA	437.127	0
10010285	CHEMBL33473			C34H57N11O8	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N	HRYITGOEDRTTLM-FRSCJGFNSA-N	No	-2.2	747.439	0
5282282	Selachyl alcohol	C13860		C21H42O3	CCCCCCCCC=CCCCCCCCCOCC(CO)O	NRWMBHYHFFGEEC-KTKRTIGZSA-N	No	6.7	342.313	0
11957526	6,7-ADTN hydrobromide			C10H14BrNO2	C1CC2=CC(=C(C=C2CC1N)O)O.Br	ZGHHIOBQEXZBAG-UHFFFAOYSA-N	Yes	NA	259.021	0
11820977	Lipid 1			C48H83BF2N5O18P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)(F)P(=O)(O)OCOC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O	LOBPJJIUYOJZHH-ROOYBKPPSA-N	No	NA	1159.501	-1
3481	Glucosulfonum			C24H36N2O18S3	C1=CC(=CC=C1NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O)S(=O)(=O)C2=CC=C(C=C2)NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O	SQQCWHCJRWYRLB-UHFFFAOYSA-N	No	-4.4	736.113	0
9548777	bilane			C19H20N4	C1=CNC(=C1)CC2=CC=C(N2)CC3=CC=C(N3)CC4=CC=CN4	AXMKEYXDFDKKIO-UHFFFAOYSA-N	No	3.1	304.169	0
21633858	Gnemonoside A			C40H42O16	C1=CC(=CC=C1C=CC2=CC3=C(C(C(O3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=CC(=C6)O)O)C(=C2)O)OC7C(C(C(C(O7)CO)O)O)O	HJTMMHOPYFZLPA-VVCRPAOZSA-N	No	1.8	778.247	0
21633861	Gnemonoside D			C34H32O11	C1=CC(=CC=C1C=CC2=CC3=C(C(C(O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)C(=C2)O)OC6C(C(C(C(O6)CO)O)O)O	HWGLAKWMDNDFJI-HJTPYMFFSA-N	No	3.6	616.194	0
260798	7-Benzyloxyindole			C15H13NO	C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3	DIGZMTAFOACVBW-UHFFFAOYSA-N	No	3.5	223.1	0
16119814	Caspofungin			C52H88N10O15	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	JYIKNQVWKBUSNH-WVDDFWQHSA-N	No	0.3	1092.643	0
117859	carbonothioic O,S-acid			CH2O2S	C(=O)(O)S	HDFRDWFLWVCOGP-UHFFFAOYSA-N	No	0.4	77.978	0
8913	(6-Aminohexyl)carbamic acid			C7H16N2O2	C(CCCNC(=O)O)CCN	HDIHOAXFFROQHR-UHFFFAOYSA-N	No	-2.2	160.121	0
162486	Euonine			C38H47NO18	CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C	QIHHQEWWGMEJTH-UHFFFAOYSA-N	No	0.5	805.279	0
16086522	WILFORIDINE			C36H45NO18	CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C)OC(=O)C)C(O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)O)OC(=O)C	YISOUQSWAUFAAP-YIUQJZNOSA-N	No	-1	779.264	0
14265450	diphenylmethyl selenocyanate			C14H11NSe	C1=CC=C(C=C1)C(C2=CC=CC=C2)[Se]C#N	RNAKAYCVSPMHHK-UHFFFAOYSA-N	No	NA	273.006	0
14562695	32885-82-8			C16H22O4	CC1CCCCCCCC2=CC(=CC(=C2C(=O)O1)O)O	NFEVFCAOVZCHBN-NSHDSACASA-N	No	5	278.152	0
5805298	2,2',5'-TRIHYDROXYCHALCONE			C15H12O4	C1=CC=C(C(=C1)C=CC(=O)C2=C(C=CC(=C2)O)O)O	NXTSNFDLQUTBRV-FNORWQNLSA-N	No	3.2	256.074	0
5357218	2',4-Dihydroxychalcone		HMDB0135586	C15H12O3	C1=CC=C(C(=C1)C(=O)C=CC2=CC=C(C=C2)O)O	FGPJTMCJNPRZGF-JXMROGBWSA-N	No	3.5	240.079	0
29393	ORYZALIN	C18877		C12H18N4O6S	CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]	UNAHYJYOSSSJHH-UHFFFAOYSA-N	No	2.1	346.095	0
60167540	362045-44-1			C21H45N5O11S	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CCC(O3)CN)N)N.OS(=O)(=O)O	OEBISAUVQBGQKC-VBNIPSQXSA-N	Yes	NA	575.284	0
17275	Antazoline hydrochloride	D07459		C17H20ClN3	C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3.Cl	SWKDMSRRIBZZAY-UHFFFAOYSA-N	Yes	NA	301.135	0
12722	1,1,1,3,3,3-Hexafluoropropane			C3H2F6	C(C(F)(F)F)C(F)(F)F	NSGXIBWMJZWTPY-UHFFFAOYSA-N	No	2.8	152.006	0
5281516	alpha-Farnesene	C09665	HMDB0036066	C15H24	CC(=CCCC(=CCC=C(C)C=C)C)C	CXENHBSYCFFKJS-VDQVFBMKSA-N	No	6.1	204.188	0
101782929	Tolylsam			C20H21N3O5S	CC1=CC=C(C=C1)C2=NOC(=N2)C3=CC=C(C=C3)S(=O)(=O)NCC(C)CC(=O)O	ZGRAIJKEQAVUPP-CQSZACIVSA-N	No	3.1	415.12	0
9950038	TAN-67	C20168		C23H24N2O	CN1CCC2(CC3=NC4=CC=CC=C4C=C3CC2C1)C5=CC(=CC=C5)O	LEPBHAAYNPPRRA-WMZHIEFXSA-N	No	4.3	344.189	0
3080575	Lys-Lys-Lys-Lys			C24H50N8O5	C(CCN)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)N	RRBGTUQJDFBWNN-MUGJNUQGSA-N	No	-4.7	530.39	0
129818696	SELENIUM ASPARTATE			C4H5NO4Se	C1C(C(=O)O[Se]OC1=O)N	AXKRBRBGOVYDGJ-UWTATZPHSA-N	No	NA	210.938	0
129632179	methylresorufin			C13H9NO3	CC1=CC(=O)C=C2C1=NC3=C(O2)C=C(C=C3)O	SKZCWCGFQQXEIQ-UHFFFAOYSA-N	No	1.5	227.058	0
102106967	5-isopropyl-3-[4-(4-aminobenzyl)phenyl]hydantoin			C19H21N3O2	CC(C)C1C(=O)N(C(=O)N1)C2=CC=C(C=C2)CC3=CC=C(C=C3)N	AALBZULTUPBASL-UHFFFAOYSA-N	No	3.3	323.163	0
12315192	Orcinol glucoside			C13H18O7	CC1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O	YTXIGTCAQNODGD-UJPOAAIJSA-N	No	-0.5	286.105	0
7098673	allyl-glucosinolate			C10H16NO9S2-	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O	PHZOWSSBXJXFOR-PTGZALFTSA-M	No	-1.1	358.027	-1
11561383	Nesbuvir	D08951		C22H23FN2O5S	CNC(=O)C1=C(OC2=CC(=C(C=C21)C3CC3)N(CCO)S(=O)(=O)C)C4=CC=C(C=C4)F	WTDWVLJJJOTABN-UHFFFAOYSA-N	No	2.7	446.131	0
47910	ENPIROLINE PHOSPHATE			C19H21F6N2O5P	C1CCNC(C1)C(C2=CC(=NC(=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)O.OP(=O)(O)O	YCAFBJQXADKUSD-SATBOSKTSA-N	Yes	NA	502.109	0
6918405	Ombrabulin			C21H26N2O6	COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C(CO)N	IXWNTLSTOZFSCM-YVACAVLKSA-N	No	2.2	402.179	0
5371761	Necrostatin-1, Inactive Control			C12H11N3OS	C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(=S)N3	MPLRRPKKFHUEEL-UHFFFAOYSA-N	No	1.7	245.062	0
197091	Oleanoside E			C47H74O18	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C	KQSFNXMDCOFFGW-UGBTYEQWSA-N	No	2.8	926.488	0
186059	6-Hydroxytremetone	C08744		C13H14O3	CC(=C)C1CC2=C(O1)C=C(C(=C2)C(=O)C)O	FHJSLVLVJPGFRY-GFCCVEGCSA-N	No	3.1	218.094	0
71310929	2-Naphthyl propiolate			C13H8O2	C#CC(=O)OC1=CC2=CC=CC=C2C=C1	ANECZRYIRALULR-UHFFFAOYSA-N	No	3.2	196.052	0
3023990	1-Phenylpiperidine-4-carboxylic acid			C12H15NO2	C1CN(CCC1C(=O)O)C2=CC=CC=C2	IXLCEJNZWAYHPL-UHFFFAOYSA-N	No	2.1	205.11	0
129733115	ethanol aspartate			C6H9NO5	CC1(OC(=O)CC(C(=O)O1)N)O	GIFXBNNGHVCVMF-UHFFFAOYSA-N	No	-1.4	175.048	0
6951315	2,2-dimethylbutanoate			C6H11O2-	CCC(C)(C)C(=O)[O-]	VUAXHMVRKOTJKP-UHFFFAOYSA-M	No	2.2	115.076	-1
53247304	UNII-XKM99SPB5I			C6H11NaO2	CCC(C)(C)C(=O)[O-].[Na+]	OOPXYEYPPHJHSE-UHFFFAOYSA-M	Yes	NA	138.066	0
73603727	ketaminazole			C26H29Cl2N5O3	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	IVJYAAPLKJZDML-UHFFFAOYSA-N	No	4.4	529.165	0
22907	Cloth Scarlet			C22H16N4NaO4S+	C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)O.[Na+]	QERXHBDEEFLTOL-UHFFFAOYSA-N	Yes	NA	455.079	1
292101	Allylpyrocatechol			C9H10O2	C=CCC1=C(C(=CC=C1)O)O	PARWTEYYJSDGQM-UHFFFAOYSA-N	No	2.3	150.068	0
9949641	Plinabulin	D09655		C19H20N4O2	CC(C)(C)C1=C(N=CN1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2	UNRCMCRRFYFGFX-TYPNBTCFSA-N	No	2.8	336.159	0
3514	S-Nitrosoglutathion			C10H16N4O7S	C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(C(=O)O)N	HYHSBSXUHZOYLX-UHFFFAOYSA-N	No	-4.8	336.074	0
11048796	Fluoxastrobin			C21H16ClFN4O5	CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4	UFEODZBUAFNAEU-NLRVBDNBSA-N	No	5.1	458.079	0
9837966	Hydroxy Bupropion			C13H18ClNO2	CC1C(OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O	RCOBKSKAZMVBHT-UHFFFAOYSA-N	No	1.9	255.103	0
16212850	3,3'-Dipropylthiacarbocyanine iodide			C23H25IN2S2	CCCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CCC.[I-]	JGTCEHAVVINOPG-UHFFFAOYSA-M	Yes	NA	520.05	0
9847838	BMS-561392			C27H32N4O4	CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)C4(CCN(C4=O)C(CC(C)C)C(=O)NO)N	QVNZBDLTUKCPGJ-SHQCIBLASA-N	No	3.2	476.242	0
23663392	HYALURONIC ACID SODIUM SALT			C14H22NNaO11	CC(=O)NC1CC(C(OC1OC2C(C(C(OC2C(=O)[O-])O)O)O)CO)O.[Na+]	MAKUBRYLFHZREJ-JWBQXVCJSA-M	Yes	NA	403.109	0
11644907	Protoapigenone			C15H10O6	C1=CC(C=CC1=O)(C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	DLMOVPAUHQQYHA-UHFFFAOYSA-N	No	0	286.048	0
54840	Atomoxetine HCL	D02574		C17H22ClNO	CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2.Cl	LUCXVPAZUDVVBT-UNTBIKODSA-N	Yes	NA	291.139	0
4205033	Rhodamine B hydrazide			C28H32N4O2	CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)N3N	WTDHTIVYKKLOTC-UHFFFAOYSA-N	No	4.7	456.253	0
68410	2-Methylpropane-1,2-diol	C21290		C4H10O2	CC(C)(CO)O	BTVWZWFKMIUSGS-UHFFFAOYSA-N	No	-0.5	90.068	0
15560222	d-galactofuranose	C21066		C6H12O6	C(C(C1C(C(C(O1)O)O)O)O)O	AVVWPBAENSWJCB-RSVSWTKNSA-N	No	-2.6	180.063	0
18684078	Oleacein		HMDB0037321	C17H20O6	CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O	XLPXUPOZUYGVPD-XNJYKOPJSA-N	No	1.1	320.126	0
5281544	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-ZCHJGGQASA-N	No	-0.4	540.184	0
102317882	SPER-NO			C10H28N6O2+2	C(CCN(CCC[NH3+])N(N=O)O)CNCCC[NH3+]	QPIOUFBAROSIAN-UHFFFAOYSA-P	No	-0.9	264.227	2
327653	Pifithrin-mu			C8H7NO2S	C1=CC=C(C=C1)C#CS(=O)(=O)N	ZZUZYEMRHCMVTB-UHFFFAOYSA-N	No	1.1	181.02	0
72327	FMAU			C10H13FN2O5	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F	GBBJCSTXCAQSSJ-JVZYCSMKSA-N	No	-0.9	260.081	0
3082176	Cerulein 7			C44H55N9O14S2	CC(C(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)N)O	SOFCPCAYNWWFGV-VSBHASARSA-N	No	-2.8	997.331	0
31291	TETRADECANAL		HMDB0034283	C14H28O	CCCCCCCCCCCCCC=O	UHUFTBALEZWWIH-UHFFFAOYSA-N	No	6	212.214	0
3045381	Ivabradine hydrochloride	D08095		C27H37ClN2O5	CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CC3CC4=CC(=C(C=C34)OC)OC.Cl	HLUKNZUABFFNQS-ZMBIFBSDSA-N	Yes	NA	504.239	0
24720988	Mogroside III			C48H82O19	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C	KYVIPFHNYCKOMQ-YMRJDYICSA-N	No	0.1	962.545	0
102594496	Mogroside IIIe			C48H82O19	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C	QATISCJMIITVAB-RHCGCGEOSA-N	No	0.6	962.545	0
10255743	PS-II			C29H39N3O5	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(CC(C)C)NC(=O)OCC2=CC=CC=C2	LIOIGKLWXFXXEG-GSDHBNRESA-N	No	5.1	509.289	0
1436	15(S)-HETE-d8			C20H32O3	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O	JSFATNQSLKRBCI-UHFFFAOYSA-N	No	5.1	320.235	0
15882675	SCHEMBL4778314			C9H18NO3P	CCOP(=O)(C1(CCC=N1)C)OCC	BARQDOIFWWXBNM-UHFFFAOYSA-N	No	0	219.102	0
5318624	8-Prenylkaempferol			C20H18O6	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O)C	NADCVNHITZNGJU-UHFFFAOYSA-N	No	4.4	354.11	0
102439184	Nocistatin			C82H135N21O32	CCC(C)C(C(=NC(CCC(=O)O)C(=NC(CCC(=N)O)C(=NC(CCCCN)C(=NC(CCC(=N)O)C(=NC(CC(C)C)C(=NC(CCC(=N)O)C(=O)O)O)O)O)O)O)O)N=C(C(CCC(=O)O)N=C(CN=C(C(C(C)C)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(CC(C)C)N=C(CN=C(C1CCCN1C(=O)C(CCC(=O)O)N=C(C(C(C)O)N)O)O)O)O)O)O)O)O)O	GUPWDFZVRDNEEX-GFTPUIGSSA-N	No	-1.6	1925.958	0
975	Glutathione oxidized form		HMDB0003337	C20H32N6O12S2	C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N	YPZRWBKMTBYPTK-UHFFFAOYSA-N	No	-9.1	612.152	0
406563	Sorafenib tosylate	D06272		C28H24ClF3N4O6S	CC1=CC=C(C=C1)S(=O)(=O)O.CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F	IVDHYUQIDRJSTI-UHFFFAOYSA-N	Yes	NA	636.106	0
21636042	borapetoside B			C27H36O12	CC12CC(OC(=O)C1CC(C3(C2CC(C=C3C(=O)OC)O)C)OC4C(C(C(C(O4)CO)O)O)O)C5=COC=C5	XUOAZZCHOKUHCF-GEKJPJKESA-N	No	-0.1	552.221	0
6852176	GSK5182			C27H31NO3	CN(C)CCOC1=CC=C(C=C1)C(=C(CCCO)C2=CC=CC=C2)C3=CC=C(C=C3)O	ZVSFNBNLNLXEFQ-RQZHXJHFSA-N	No	5.9	417.23	0
16088021	Alogliptin benzoate	D06553		C25H27N5O4	CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N.C1=CC=C(C=C1)C(=O)O	KEJICOXJTRHYAK-XFULWGLBSA-N	Yes	NA	461.206	0
66895	prontosil	"C07573;D08542"		C12H13N5O2S	C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N	ABBQGOCHXSPKHJ-UHFFFAOYSA-N	No	0.9	291.079	0
135409409	Forodesine	D06596		C11H14N4O4	C1=C(C2=C(N1)C(=O)NC=N2)C3C(C(C(N3)CO)O)O	IWKXDMQDITUYRK-KUBHLMPHSA-N	No	-2.3	266.102	0
6444766	P 244			C16H32I2N2O4	C[N+](C)(C)CC1COC(O1)C=CC2OCC(O2)C[N+](C)(C)C.[I-].[I-]	QZJQOBROZYVFRL-MIIBGCIDSA-L	Yes	NA	570.045	0
135564787	BAY 60-7550			C27H32N4O4	CC1=C2C(=O)NC(=NN2C(=N1)C(CCCC3=CC=CC=C3)C(C)O)CC4=CC(=C(C=C4)OC)OC	MYTWFJKBZGMYCS-NQIIRXRSSA-N	No	4.2	476.242	0
6433097	Fadolmidine hydrochloride	D04124		C13H15ClN2O	C1CC2=C(C1CC3=CN=CN3)C=C(C=C2)O.Cl	OYKZVKWXOWICFI-UHFFFAOYSA-N	Yes	NA	250.087	0
77095	1-Methyl-2-phenylindole			C15H13N	CN1C2=CC=CC=C2C=C1C3=CC=CC=C3	SFWZZSXCWQTORH-UHFFFAOYSA-N	No	4.1	207.105	0
11288	Benzene-1,2,3-tricarboxylic acid			C9H6O6	C1=CC(=C(C(=C1)C(=O)O)C(=O)O)C(=O)O	UJMDYLWCYJJYMO-UHFFFAOYSA-N	No	0.3	210.016	0
68167	Stearolic acid	C08459		C18H32O2	CCCCCCCCC#CCCCCCCCC(=O)O	RGTIBVZDHOMOKC-UHFFFAOYSA-N	No	6.3	280.24	0
15631736	Rebaudioside D		HMDB0034948	C50H80O28	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O	RPYRMTHVSUWHSV-UHFFFAOYSA-N	No	-4.4	1128.484	0
5486195	Mnt4MPyP			C44H36MnN8+5	CN1C=CC(=C2C3=NC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)C=C3)C=C1.[Mn+3]	MCUMBUVHIHVYGU-UHFFFAOYSA-N	Yes	NA	731.244	5
66612531	imidazotetrazinone			C3N6O	C12=NC(=O)N=C1N=NN=N2	TWVFRCAHAAGDNR-UHFFFAOYSA-N	No	0.9	136.013	0
102441267	NOTA-P2-RM26			C73H110N18O19	CC(C)CC(C(CC(=O)NC(CC(C)C)C(=O)N)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)COCCOCCNC(=O)CN5CCN(CCN(CC5)CC(=O)O)CC(=O)O	MZMIUKVXOOFRJV-JVNLZQJNSA-N	No	-5.1	1542.819	0
10671344	KC-1317			C23H28N6O4	COC1=CC(=CC(=C1OCCCNC2=CC=C(C=C2)C(=O)N)OC)CC3=CN=C(N=C3N)N	POGPOOKVTGBVRG-UHFFFAOYSA-N	No	1.9	452.217	0
45489964	white willow			C12H16O7	C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)O)O)O)O	WELIVWOMQPPCRF-HHHUOAJASA-N	No	-1.7	272.09	0
79028	Bicyclo[2.2.1]heptan-2-ol			C7H12O	C1CC2CC1CC2O	ZQTYQMYDIHMKQB-UHFFFAOYSA-N	No	1.3	112.089	0
9877608	S-(2-boronoethyl)-L-cysteine			C5H12BNO4S	B(CCSCC(C(=O)O)N)(O)O	OTJHLDXXJHAZTN-BYPYZUCNSA-N	No	NA	193.058	0
24737828	UNII-FM8DCR39GH			C5H12NO7P	C(CC(=O)O)C(=O)CN.OP(=O)(O)O	XWNWBYZHOAIHTK-UHFFFAOYSA-N	Yes	NA	229.035	0
91104	Germacrene D			C15H24	CC1=CCCC(=C)C=CC(CC1)C(C)C	GAIBLDCXCZKKJE-UHFFFAOYSA-N	No	4.7	204.188	0
6429077	cis-Calamenene			C15H22	CC1CCC(C2=C1C=CC(=C2)C)C(C)C	PGTJIOWQJWHTJJ-STQMWFEESA-N	No	5.1	202.172	0
91195	Umbellulon			C10H14O	CC1=CC(=O)C2(C1C2)C(C)C	LTTVJAQLCIHAFV-UHFFFAOYSA-N	No	1.6	150.104	0
10105488	(+)-N,N-Bisdesmethyl Tramadol		HMDB0060849	C14H21NO2	COC1=CC=CC(=C1)C2(CCCCC2CN)O	QNPPIKMBCJUUTG-OCCSQVGLSA-N	No	2.2	235.157	0
100941856	3'-O-Retinoyl-5-fluoro-2'-deoxyuridine			C29H37FN2O6	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC2CC(OC2CO)N3C=C(C(=O)NC3=O)F)C)C	BSJWALRNHXFAOI-VSBNXGDJSA-N	No	5	528.264	0
46908026	RN486			C35H35FN6O3	CN1CCN(CC1)C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)C4=C(C(=CC=C4)N5C=CC6=CC(=CC(=C6C5=O)F)C7CC7)CO	ZTUJNJAKTLHBEX-UHFFFAOYSA-N	No	3.8	606.275	0
15579939	9-cyclopropylnonanoic acid			C12H22O2	C1CC1CCCCCCCCC(=O)O	YVSYMQVXJYGAJL-UHFFFAOYSA-N	No	4.7	198.162	0
71496742	KPT-276			C16H10F8N4O	C1C(CN1C(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)(F)F	JCHAWRDHMUSLMM-UPHRSURJSA-N	No	3.6	426.073	0
62155	THIODICARB			C10H18N4O4S3	CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC	XDOTVMNBCQVZKG-UHFFFAOYSA-N	No	1.7	354.049	0
2376813	Oprea1_362007			C17H14N2OS3	CCOC1=CC2=C(C=C1)N=C(S2)SCC3=NC4=CC=CC=C4S3	DPBNRWJKKXKWRA-UHFFFAOYSA-N	No	5.5	358.027	0
25181577	TELOTRISTAT ETHYL	D09974		C27H26ClF3N6O3	CCOC(=O)C(CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)OC(C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)N	MDSQOJYHHZBZKA-GBXCKJPGSA-N	No	5.1	574.171	0
11433190	nutlin-3A			C30H30Cl2N4O4	CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl	BDUHCSBCVGXTJM-WUFINQPMSA-N	No	5.2	580.164	0
23508622	UVA-1			C22H16N4O3	CC1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CN4C(=O)C5=CC=CC=C5C4=O	MRPAPSRRNXMGJW-UHFFFAOYSA-N	No	3.8	384.122	0
159496	alpha-Homonojirimycin			C7H15NO5	C(C1C(C(C(C(N1)CO)O)O)O)O	CLVUFWXGNIFGNC-QTSLKERKSA-N	No	-2.4	193.095	0
9846868	GGTI-2133			C27H28N4O3	CC(C)CC(C(=O)O)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CN2)C3=CC=CC4=CC=CC=C43	ODTFPKNIFYMEHP-VWLOTQADSA-N	No	5	456.216	0
160047	Oracine			C20H18N2O3	C1=CC=C2C(=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CCNCCO	LRHPCRBOMKRVOA-UHFFFAOYSA-N	No	1.3	334.132	0
5459184	Ternatin			C19H18O8	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC)O	DGUWNYKZOJRCQQ-UHFFFAOYSA-N	No	3.1	374.1	0
159590	PF 1022A			C52H76N4O12	CC1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC(C)C)C)CC2=CC=CC=C2)CC(C)C)C)C)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C	YJNUXGPXJFAUQJ-LYWANRAQSA-N	No	9.5	948.546	0
152417	Pyroglutamylleucine			C11H18N2O4	CC(C)CC(C(=O)O)NC(=O)C1CCC(=O)N1	XXSAFGVAPGOYNT-YUMQZZPRSA-N	No	0.3	242.127	0
21405068	PyroGlu-Ile			C11H18N2O4	CCC(C)C(C(=O)O)NC(=O)C1CCC(=O)N1	MKCVLTRITQNGQI-UHFFFAOYSA-N	No	0.3	242.127	0
14889607	PyroGlu-Gln			C10H15N3O5	C1CC(=O)NC1C(=O)NC(CCC(=O)N)C(=O)O	ILAITOFTZJRIFJ-UHFFFAOYSA-N	No	-2.2	257.101	0
24847817	EPI 200			C31H48ClN3O10	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.CNCC(C1=CC(=C(C=C1)O)O)O.C(C(C(=O)O)O)(C(=O)O)O.Cl	OBPBWXJPBFGASO-QSCFHKGXSA-N	Yes	NA	657.303	0
94285	L-Valine, methyl ester			C6H13NO2	CC(C)C(C(=O)OC)N	CEMZBWPSKYISTN-YFKPBYRVSA-N	No	0.6	131.095	0
11538455	QUISINOSTAT	D10321		C21H26N6O2	CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO	PAWIYAYFNXQGAP-UHFFFAOYSA-N	No	1.3	394.212	0
11226413	UNII-QUA6EJN8TL			C27H27ClN6O4	CN(C)C(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)CC3=CC4=C(O3)C(=C(C=C4CC5=CN=C(N=C5N)N)OC)OC	ASSNCSVJAZEMQG-UHFFFAOYSA-N	No	4.3	534.178	0
409	Nicotine 1-N-oxide		HMDB0001497	C10H14N2O	C[N+]1(CCCC1C2=CN=CC=C2)[O-]	RWFBQHICRCUQJJ-UHFFFAOYSA-N	No	0.7	178.111	0
362563	Magnoline	C06515		C36H40N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC	FDABVSXGAMFQQH-UHFFFAOYSA-N	No	6	596.289	0
4147757	Hydroxypioglitazone			C19H20N2O4S	CC(C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O	OXVFDZYQLGRLCD-UHFFFAOYSA-N	No	2.5	372.114	0
70064348	CRA-1			C31H35N3O6S	C1COCCN1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCC3=CC=CC=C3)C=CS(=O)(=O)C4=CC=CC=C4	JEAJQJRCVGTZGT-PQXDNVLASA-N	No	3.6	577.225	0
20497	1,2,3-Butanetriol		HMDB0034778	C4H10O3	CC(C(CO)O)O	YAXKTBLXMTYWDQ-UHFFFAOYSA-N	No	-1.3	106.063	0
12733	2-CHLOROETHYL ETHYL SULFIDE			C4H9ClS	CCSCCCl	GBNVXYXIRHSYEG-UHFFFAOYSA-N	No	1.8	124.011	0
101607774	Viphyb			C154H257N49O40S	CCC(C)C(C(=NC(CC(C)C)C(=NC(CC(=N)O)C(=N)O)O)O)N=C(C(CO)N=C(C(CC(=N)O)N=C(C(CC(C)C)N=C(C(CC1=CC=C(C=C1)O)N=C(C(CCCCN)N=C(C(CCCCN)N=C(C(C(C)C)N=C(C(C)N=C(C(CCSC)N=C(C(CCC(=N)O)N=C(C(CCCCN)N=C(C(CCCNC(=N)N)N=C(C(CC(C)C)N=C(C(CCCNC(=N)N)N=C(C(C(C)O)N=C(C(CC2=CC=C(C=C2)O)N=C(C(CC(=N)O)N=C(C(CC(=O)O)N=C(C(C(C)O)N=C(C(CC3=CC=C(C=C3)O)N=C(C4CCCN4C(=O)C(CCCNC(=N)N)N=C(C(CCCNC(=N)N)N=C(C5CCCN5C(=O)C(CCCCN)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	FBYWUGLFWCEKAN-MVGKPYPOSA-N	No	4.5	3465.934	0
12299953	Bakkenolide D		HMDB0034998	C21H28O6S	CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)C=CSC	LWHLMCCRIWZBQO-CMDGGOBGSA-N	No	2.9	408.161	0
5282481	Terbinafine hydrochloride	D02219		C21H26ClN	CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21.Cl	BWMISRWJRUSYEX-SZKNIZGXSA-N	Yes	NA	327.175	0
10267499	4-galactosylxylose			C11H20O10	C(C1C(C(C(C(O1)C(CO)(C(C(C=O)O)O)O)O)O)O)O	BSRRIWAAIBZEBQ-QSTBWJLLSA-N	No	-4.7	312.106	0
3082054	Gaxilose			C11H20O10	C(C1C(C(C(C(O1)OC(CO)C(C(C=O)O)O)O)O)O)O	BYZQBCIYLALLPA-NOPGXMAYSA-N	No	-4.4	312.106	0
129821316	15-dihydroxyeicosatrienoic acid			C20H34O4	CCCCCC(CCCCCCCC=CC=CC=CC(=O)O)(O)O	AVVLXVNDHOAAEU-SNMLITECSA-N	No	5.6	338.246	0
458594	guanidinovaleric acid			C6H13N3O2	CCCC(C(=O)O)N=C(N)N	ZHVPKJSXMPRWLG-UHFFFAOYSA-N	No	-0.3	159.101	0
70017	Diphenylphosphine			C12H11P	C1=CC=C(C=C1)PC2=CC=CC=C2	GPAYUJZHTULNBE-UHFFFAOYSA-N	No	3	186.06	0
21678144	DPO-1			C22H29OP	CC1CCC(C(C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)C(C)C	BPCNGVCAHAIZEE-COPCDDAFSA-N	No	6	340.196	0
13379	2-METHYLNONANE			C10H22	CCCCCCCC(C)C	SGVYKUFIHHTIFL-UHFFFAOYSA-N	No	5.3	142.172	0
15110002	zinc dithiosemicarbazone			C2H8N6S2Zn	C(=S)(N)N[NH-].C(=S)(N)N[NH-].[Zn+2]	BYVDGKMFBCFIMH-UHFFFAOYSA-N	Yes	NA	243.954	0
18625232	imidazo[2,1-b][1,3,4]thiadiazole			C4H3N3S	C1=CN2C(=N1)SC=N2	UVNXNSUKKOLFBM-UHFFFAOYSA-N	No	0.8	125.005	0
6857530	cholane			C24H42	CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	QSHQKIURKJITMZ-BRPMRXRMSA-N	No	9.7	330.329	0
108794	2-Iodoxybenzoic acid			C7H5IO4	C1=CC=C(C(=C1)C(=O)O)I(=O)=O	FIYYMXYOBLWYQO-UHFFFAOYSA-N	No	1.6	279.923	0
16061145	10,11-DiHDPE			C22H34O4	CCC=CCC=CCC=CCC(C(CC=CCC=CCCC(=O)O)O)O	OAZUCYZBXHOCES-UQZHZJRSSA-N	No	4.3	362.246	0
71681016	CHEMBL2381669			C33H55BBrN7O9	B(C(CCCBr)NC(=O)C(CCCC)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCCN)(O)O	AKGOAAVLALZKCN-JSLVBRCRSA-N	No	NA	783.334	0
226371	Eleutheroside E		HMDB0036410	C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-UHFFFAOYSA-N	No	-1.4	742.268	0
5809575	108957-72-8			C17H18O4	COC1=CC(=CC(=C1)C=CC2=CC(=C(C=C2)O)OC)OC	QEHTYBCDRGQJGN-SNAWJCMRSA-N	No	3.8	286.121	0
119242	Epifriedelanol	C17123		C30H52O	CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O	XCDQFROEGGNAER-PFOIMGGJSA-N	No	10.1	428.402	0
36336	15-Crown-5			C10H20O5	C1COCCOCCOCCOCCO1	VFTFKUDGYRBSAL-UHFFFAOYSA-N	No	-0.5	220.131	0
16217886	26218-75-7			C7H6BrNO2	COC(=O)C1=NC(=CC=C1)Br	SGNCOKUHMXLGAH-UHFFFAOYSA-N	No	2.1	214.958	0
77998	Rosiglitazone maleate			C22H23N3O7S	CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=CC(=O)O)C(=O)O	SUFUKZSWUHZXAV-UHFFFAOYSA-N	Yes	NA	473.126	0
136909310	Carthamus red			C45H46O23	C1=CC(=CC=C1C=CC(=O)C2=C(C(C(=C(C2=O)C=C3C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C=CC5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)COCCO)O)O)O)O)O)O	BKWVKQAOYMSORS-JSLNRURHSA-N	No	-3.2	954.243	0
5278945	CHEMBL191639			C37H49N11O6S2	C1C(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)NCCC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)NC(=O)CCN=C(N)N	DYXVNDRFWPHOLI-ZXYZSCNASA-N	No	-0.1	807.331	0
24739090	Amorfrutin B			C26H32O4	CC(=CCCC(=CCC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)OC)C)C	DKNIJLWIVUCTHW-CPNJWEJPSA-N	No	7.6	408.23	0
53477778	Poly-g-D-glutamate		HMDB0004135	C20H30N4O12	C(CC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)N)C=O	LJVWRHJDEMCHNS-FDYHWXHSSA-N	No	-5.9	518.186	0
9577012	Testosterone, amidinohydrazone			C20H32N4O	CC12CCC3C(C1CCC2O)CCC4=CC(=NN=C(N)N)CCC34C	ZFDRLWNSYJCHAO-GROMBPKSSA-N	No	2.4	344.258	0
135566652	NMS-E973			C22H22N4O7	CN1CCC(CC1)NC(=O)C2=NOC(=C2)C3=C(C=C(C=C3OC4=CC=C(C=C4)[N+](=O)[O-])O)O	YLQODGGPIHWTHR-UHFFFAOYSA-N	No	2.9	454.149	0
16739648	Triolex			C21H30O3	CC12CCC(CC1=CC(C3C2CCC4(C3CCC4(C#C)O)C)O)O	JJKOQZHWYLMASZ-FJWDNACWSA-N	No	2.2	330.219	0
133577	N-Desethyloxybutynin		HMDB0061042	C20H27NO3	CCNCC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	SNIBJKHIKIIGPR-UHFFFAOYSA-N	No	3.3	329.199	0
72495	Squalamine	C16841		C34H65N3O5S	CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCN)C)O)C)OS(=O)(=O)O	UIRKNQLZZXALBI-MSVGPLKSSA-N	No	4.3	627.464	0
132280893	creatinine nitrite nitrate			C4H5N5O6	CN1C(=NC(=O)C1(ON=O)O[N+](=O)[O-])N	BVMRJQKBFJDKEW-UHFFFAOYSA-N	No	-1.1	219.024	0
454841	Hydroxyrubicin			C27H28O12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)O)O	HEQRYQONNHFDHG-TZSSRYMLSA-N	No	1.5	544.158	0
9846588	Remogliflozin A			C23H34N2O7	CC1=C(C(=NN1C(C)C)OC2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(C=C3)OC(C)C	GSINGUMRKGRYJP-VZWAGXQNSA-N	No	2.2	450.237	0
5282106	N-Oleoyldopamine	C12272		C26H43NO3	CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O	QQBPLXNESPTPNU-KTKRTIGZSA-N	No	8.3	417.324	0
15732	POPOP			C24H16N2O2	C1=CC=C(C=C1)C2=CN=C(O2)C3=CC=C(C=C3)C4=NC=C(O4)C5=CC=CC=C5	MASVCBBIUQRUKL-UHFFFAOYSA-N	No	6.4	364.121	0
110753	6038-19-3			C4H8ClNOS	C1CSC(=O)C1N.Cl	ZSEGSUBKDDEALH-UHFFFAOYSA-N	Yes	NA	153.002	0
6509753	Manzamine A			C36H44N4O	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78	FUCSLKWLLSEMDQ-MKYGIPPKSA-N	No	5.7	548.352	0
382948	Manzamine A			C36H44N4O	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78	FUCSLKWLLSEMDQ-WLGHZTCFSA-N	No	5.7	548.352	0
100993186	16-Deacetylgeyerline			C36H48N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)O)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	NJEUIUZXNUEPGH-IPVNYRSLSA-N	No	0.5	668.331	0
441722	14-Deacetylnudicauline	C08673		C36H48N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	GFWYSOWSJXKFFQ-ITNXDDNLSA-N	No	0.5	668.331	0
188651	Nudicauline			C38H50N2O11	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	IPWQJEONCUFCOR-JHMCLJRNSA-N	No	1	710.341	0
53297469	Bismuth subcitrate potassium	D09739		C12H10BiK5O14+2	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+].[K+].[K+].[Bi+3]	PSMGOGIPZBBORN-UHFFFAOYSA-H	Yes	NA	781.806	2
182979	ampelopsin C			C42H32O9	C1=CC(=CC=C1C2C(C3C(C4=C(C=C(C=C4C5C(OC6=CC(=C2C3=C56)O)C7=CC=C(C=C7)O)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O	QDEHKEFWCRAFDN-UHFFFAOYSA-N	No	6.8	680.205	0
21932306	mercaptoundecanoic acid			C11H22O2S	CCCCCCCCCC(C(=O)O)S	DYAOREPNYXXCOA-UHFFFAOYSA-N	No	4.6	218.134	0
53477890	22:6 Cholesterol ester		HMDB0006733	C49H76O2	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	VOEVEGPMRIYYKC-IWVSHIRDSA-N	No	15.5	696.585	0
54319502	17,18-dihydroxy-eicosatetraenoic acid			C20H32O4	CCC(C(CCCCCCCC=CC=CC=CC=CC(=O)O)O)O	SQPXYPGECWUPNI-UHFFFAOYSA-N	No	5	336.23	0
6439311	17,18-Epete			C20H30O3	CCC1C(O1)CC=CCC=CCC=CCC=CCCCC(=O)O	GPQVVJQEBXAKBJ-IXEYAUFLSA-N	No	4.8	318.219	0
102492674	1-NBDG			C12H14N4O8	C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NC3C(C(C(C(O3)CO)O)O)O	ZXXYZPVBLJMGPU-UJDFUTJXSA-N	No	-1.1	342.081	0
49868481	BETP			C20H17F3N2O2S	CCS(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC(=CC=C2)OCC3=CC=CC=C3	NTDFYGSSDDMNHI-UHFFFAOYSA-N	No	4	406.096	0
14631	Damsin	C09386		C15H20O3	CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C	HPJYKMSFRBJOSW-JHSUYXJUSA-N	No	2.5	248.141	0
11998655	UNII-KA83KI0EO9			C28H37NO7	C[N+](C)(C)CCO.C1=CC=C2C=C(C=C2C=C1)CC3=CC(=C(C=C3)[O-])C4C(C(C(C(O4)CO)O)O)O	UKOOBSDARBTSHN-NGOMLPPMSA-M	Yes	NA	499.257	0
9838729	AZD 9272			C14H6F2N4O	C1=CC(=NC=C1F)C2=NOC(=N2)C3=CC(=CC(=C3)C#N)F	RBSPCALDSNXWEP-UHFFFAOYSA-N	No	2.3	284.051	0
4817	pifithrin			C16H18N2OS	CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N	OLTZHXYLLRJLST-UHFFFAOYSA-N	No	3.3	286.114	0
15940949	Tefinostat			C28H37N3O5	C1CCC(C1)OC(=O)C(C2=CC=CC=C2)NCC3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO	GLNWREBYRLDPQP-MHZLTWQESA-N	No	3.8	495.273	0
6441416	19254-69-4			C28H40O	CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C	OIMXTYUHMBQQJM-HSVWHVBGSA-N	No	6.8	392.308	0
6850846	Achiote			C49H62O4	CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)O)C)C.CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C)C	OXQGUUQVEJOSHV-SQILGPCESA-N	Yes	NA	714.465	0
5283957	3-Keto-7alpha,12alpha-dihydroxy-5alpha-cholanic acid			C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C	OEKUSRBIIZNLHZ-DXTOHYNYSA-N	No	3.2	406.272	0
156093	Cryptolepine hydrochloride			C16H13ClN2	CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3.Cl	PACBZNVVTJRUCN-UHFFFAOYSA-N	Yes	NA	268.077	0
125610	Probimane			C21H34N6O6	CC(CN1CC(=O)N(C(=O)C1)CN2CCOCC2)N3CC(=O)N(C(=O)C3)CN4CCOCC4	MAUYWACILHVRLR-UHFFFAOYSA-N	No	-1.5	466.254	0
15587892	NH3 acetonitrile			C2H6N2	CC#N.N	YDCNECXDBVLHLS-UHFFFAOYSA-N	Yes	NA	58.053	0
11155873	509088-69-1			C24H27Cl2NO3S	C1=CC=C(C=C1)COC2=CC(=CC=C2)SC3=CC(=C(C=C3)CCC(CO)(CO)N)Cl.Cl	MYIFLDFUXIHOCJ-UHFFFAOYSA-N	Yes	NA	479.109	0
5275507	Farnesoic acid	C16502		C15H24O2	CC(=CCCC(=CCCC(=CC(=O)O)C)C)C	WJHFZYAELPOJIV-IJFRVEDASA-N	No	5	236.178	0
636458	Furanodiene	C16959	HMDB0036769	C15H20O	CC1=CCC2=C(CC(=CCC1)C)OC=C2C	VMDXHYHOJPKFEK-IAVOFVOCSA-N	No	3.7	216.151	0
11485687	ST-246	D09390		C19H15F3N2O3	C1C2C1C3C=CC2C4C3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)C(F)(F)F	CSKDFZIMJXRJGH-KUAIZNHUSA-N	No	2.6	376.103	0
66589015	carbamoyl cholesterol			C28H47NO2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CC(=O)N	GVBYIRYIBZNQHT-OLBJIOPQSA-N	No	6.9	429.361	0
3014095	4-Fluorobenzoate			C7H4FO2-	C1=CC(=CC=C1C(=O)[O-])F	BBYDXOIZLAWGSL-UHFFFAOYSA-M	No	2.7	139.02	-1
119083767	2-Quinoxalinol, 3-methyl-, 2-formate			C10H8N2O2	CC1=NC2=CC=CC=C2N=C1OC=O	RIJMZVUQECECRQ-UHFFFAOYSA-N	No	1.7	188.059	0
12570	2-PROPYLPHENOL		HMDB0032624	C9H12O	CCCC1=CC=CC=C1O	LCHYEKKJCUJAKN-UHFFFAOYSA-N	No	2.9	136.089	0
11524	4-METHYLCYCLOHEXANOL			C7H14O	CC1CCC(CC1)O	MQWCXKGKQLNYQG-UHFFFAOYSA-N	No	1.8	114.104	0
57416895	Antibiotic U 18496			C8H12N4O5	C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N	NMUSYJAQQFHJEW-WGDKFINWSA-N	No	-2.2	244.081	0
129887000	zinc threoninate			C8H18N2O6Zn	CC(C(C(=O)O)N)O.CC(C(C(=O)O)N)O.[Zn]	SEEAMUJXBVFFOP-PZXRSRGQSA-N	Yes	NA	302.046	0
13966122	Rosmanol			C20H26O5	CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O	LCAZOMIGFDQMNC-FORWCCJISA-N	No	3.4	346.178	0
70693500	PLECANATIDE			C65H104N18O26S4	CC1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)CNC(=O)C(NC2=O)C(C)O)C(=O)NC(CC(C)C)C(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC(=O)N)C(C)C)CC(C)C)CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N)N	NSPHQWLKCGGCQR-DLJDZFDSSA-N	No	-8.2	1680.625	0
444013	GADOVERSETAMIDE	D01646		C20H34GdN5O10	COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	HBEAOBRDTOXWRZ-UHFFFAOYSA-K	Yes	NA	662.155	0
129852109	hydroxymyristoleylcarnitine			C21H41NO4	C[N+](C)(C)CC(CCCCCCCCC=CCCCCO)(CC(=O)[O-])O	BOUGCKKODUYRIH-CLFYSBASSA-N	No	4.3	371.304	0
451448	Taribavirin			C8H13N5O4	C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=N)N	NHKZSTHOYNWEEZ-AFCXAGJDSA-N	No	-1.8	243.097	0
69021	2-hydroxyacetamide			C2H5NO2	C(C(=O)N)O	TZGPACAKMCUCKX-UHFFFAOYSA-N	No	-1.5	75.032	0
137184503	chromium folate			C57H57CrN21O18	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.[Cr]	LXMFTZBYZAQARW-ONFJWZKWSA-N	Yes	NA	1375.36	0
129002	Carboxyomeprazole			C17H17N3O5S	CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC	QRGFNZYFRUUYBG-UHFFFAOYSA-N	No	1.4	375.089	0
68163	Homopiperazine			C5H12N2	C1CNCCNC1	FQUYSHZXSKYCSY-UHFFFAOYSA-N	No	-0.5	100.1	0
3043504	ET 59			C22H20ClO2P	C=COC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]	PUFSPPGQRUOTSG-UHFFFAOYSA-M	Yes	NA	382.089	0
9794218	MTEP			C11H8N2S	CC1=NC(=CS1)C#CC2=CN=CC=C2	NRBNGHCYDWUVLC-UHFFFAOYSA-N	No	2.3	200.041	0
6426755	Hydroxy Bosentan			C27H29N5O7S	CC(C)(CO)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC	FAJQMBCLPZWTQJ-UHFFFAOYSA-N	No	2.6	567.179	0
135564391	151533-22-1	D09354		C20H23CaN7O6	CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]	VWBBRFHSPXRJQD-QNTKWALQSA-L	Yes	NA	497.134	0
71422850	1-(3-Hydroxy-4-methoxyphenyl)-2-(methylamino)-1-propanone			C11H15NO3	CC(C(=O)C1=CC(=C(C=C1)OC)O)NC	LUAGWRTYCQFPCI-UHFFFAOYSA-N	No	1.2	209.105	0
71422851	HMMC			C11H15NO3	CC(C(=O)C1=CC(=C(C=C1)O)OC)NC	GIQCAMWUCKLMPC-UHFFFAOYSA-N	No	0.5	209.105	0
194233	Methyl 3-mercaptopropionimidate			C4H9NOS	COC(=N)CCS	JJVPEIRQADTJSH-UHFFFAOYSA-N	No	0.4	119.04	0
49830258	ML240			C23H20N6O	COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC=CC=C5N=C4N	NHAMBLRUUJAFOY-UHFFFAOYSA-N	No	4.5	396.17	0
21648	4-(4-Hydroxyphenyl)-2-butanone		HMDB0033723	C10H12O2	CC(=O)CCC1=CC=C(C=C1)O	NJGBTKGETPDVIK-UHFFFAOYSA-N	No	1.5	164.084	0
14831	Copper(II) sulfide			CuS	S=[Cu]	BWFPGXWASODCHM-UHFFFAOYSA-N	No	NA	94.902	0
14261773	fluorenylmethyl chloroformate			C15H11ClO2	C1C2=CC=CC=C2C3=C1C(=CC=C3)COC(=O)Cl	LQVMZVKOVPITOO-UHFFFAOYSA-N	No	5.4	258.045	0
100941590	NLS peptide			C57H103N19O15S	CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(CS)N	FDLNDXHQLYMFJR-VDPSYGMHSA-N	No	-10.5	1325.76	0
24781184	gamma-Secretase Modulators			C26H24F3N3O3	CC1=CN(C=N1)C2=C(C=C(C=C2)C=C3CCC4COCC(N4C3=O)C5=CC(=C(C(=C5)F)F)F)OC	VHNYOQKVZQVBLC-RTCGXNAVSA-N	No	3.9	483.177	0
27174	Macrogol 4000			C15H21ClN2OS	CC[NH+](CC)CCNC(=O)C1=CC2=CC=CC=C2S1.[Cl-]	TZBAVQKIEKDGFH-UHFFFAOYSA-N	Yes	NA	312.106	0
3038484	Lamifiban			C24H28N4O6	C1CN(CCC1OCC(=O)O)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3=CC=C(C=C3)C(=N)N	FPKOGTAFKSLZLD-FQEVSTJZSA-N	No	1.3	468.201	0
9797661	UNII-BXI2C3DERP			C18H19ClFN3	C1CC1C2=NN=C(N2C3CC3)C4(CC(C4)F)C5=CC=C(C=C5)Cl	OGYZYOKAXYFLIU-UHFFFAOYSA-N	No	3.7	331.125	0
197045	Gossypolone			C30H26O10	CC1=C(C(=O)C2=C(C(=O)C(=O)C(=C2C1=O)C(C)C)C=O)C3=C(C4=C(C(=C(C(=C4C=O)O)O)C(C)C)C(=C3C)O)O	FKZWANMBYLDTNI-UHFFFAOYSA-N	No	3.5	546.153	0
19763327	SCHEMBL1785518			C18H16BrN5S	CC1=C(SC(=N1)N2N=C([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4)C.[Br-]	JRJBJPACAOEWRZ-UHFFFAOYSA-M	Yes	NA	413.031	0
66965	Acetone semicarbazone			C4H9N3O	CC(=NNC(=O)N)C	HQDAJGNZGNZGCO-UHFFFAOYSA-N	No	-0.8	115.075	0
10666	RICININE	C01526	HMDB0042006	C8H8N2O2	CN1C=CC(=C(C1=O)C#N)OC	PETSAYFQSGAEQY-UHFFFAOYSA-N	No	0	164.059	0
25116064	Henatinib			C25H29FN4O4	CC1=C(NC2=C1C(=O)N(CCC2)CC(CN3CCOCC3)O)C=C4C5=C(C=CC(=C5)F)NC4=O	MCTXSDCWFQAGFS-UEXNTNOUSA-N	No	1.1	468.217	0
9938436	beta-Sitosteryl ferulate		HMDB0041146	C39H58O4	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C)C(C)C	ROUSJNZGMHNWOS-OJJOFZOASA-N	No	11.6	590.434	0
11227138	Sitostanyl ferulate			C39H60O4	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C)C(C)C	RAKOKKNCCBUUMP-HNBUMGCJSA-N	No	12.4	592.449	0
11012859	RETROFRACTAMIDE A		HMDB0033447	C20H25NO3	CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2	BPSWISYORIWKCT-FCGWLDPVSA-N	No	5	327.183	0
9876378	Zotarolimus			C52H79N5O12	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)N5C=NN=N5)C)C)O)OC)C)C)C)OC	CGTADGCBEXYWNE-JUKNQOCSSA-N	No	5.9	965.573	0
54715402	Davallialactone			C25H20O9	CC1=CC(=O)C(C(O1)C2=CC(=C(C=C2)O)O)C3=C(C=C(OC3=O)C=CC4=CC(=C(C=C4)O)O)O	KYFXISLAEBFZFO-NJPHHMIOSA-N	No	2.6	464.111	0
54685921	hispidin			C13H10O5	C1=CC(=C(C=C1C=CC2=CC(=CC(=O)O2)O)O)O	SGJNQVTUYXCBKH-HNQUOIGGSA-N	No	1.7	246.053	0
46184405	Vatiquinone	D10407		C29H44O3	CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C	LNOVHERIIMJMDG-XZXLULOTSA-N	No	7.4	440.329	0
216325	Succinobucol	D06648		C35H52O5S2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C	RKSMVPNZHBRNNS-UHFFFAOYSA-N	No	10.9	616.326	0
76905	2-Ethylisonicotinamide			C8H10N2O	CCC1=NC=CC(=C1)C(=O)N	LWTBJUQFUISATQ-UHFFFAOYSA-N	No	0.5	150.079	0
74822	1-Heptacosanol			C27H56O	CCCCCCCCCCCCCCCCCCCCCCCCCCCO	ULCZGKYHRYJXAU-UHFFFAOYSA-N	No	13.3	396.433	0
5004	quinalizarin			C14H8O6	C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)O)O	VBHKTXLEJZIDJF-UHFFFAOYSA-N	No	2.5	272.032	0
11636757	NF157			C49H34F2N6O23S6	C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=O)NC3=C(C=CC(=C3)C(=O)NC4=C5C(=CC(=CC5=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)F)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)F	UDVIAMRWOLIUAE-UHFFFAOYSA-N	No	1	1303.997	0
25066467	REBASTINIB	D10334		C30H28FN7O3	CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)NC)F)C4=CC5=C(C=C4)N=CC=C5	WVXNSAVVKYZVOE-UHFFFAOYSA-N	No	4.9	553.224	0
9859947	UPF-648			C11H8Cl2O3	C1C(C1C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl	ZBRKMOHDGFGXLN-BQBZGAKWSA-N	No	2.5	257.985	0
8059	1,4-DICHLOROBUTANE			C4H8Cl2	C(CCCl)CCl	KJDRSWPQXHESDQ-UHFFFAOYSA-N	No	2.1	126	0
7968	4H-PYRAN-4-ONE			C5H4O2	C1=COC=CC1=O	CVQUWLDCFXOXEN-UHFFFAOYSA-N	No	0.1	96.021	0
6918653	PPI-2458			C22H36N2O6	CC(C)C(C(=O)N)NC(=O)OC1CCC2(CO2)C(C1OC)C3(C(O3)CC=C(C)C)C	QBDVVYNLLXGUGN-XGTBZJOHSA-N	No	2.4	424.257	0
73255	Voacangine			C22H28N2O3	CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC	MMAYTCMMKJYIAM-RUGRQLENSA-N	No	3.5	368.21	0
42636959	7-O-Galloyl-D-sedoheptulose			C14H18O11	C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C(C(C(=O)CO)O)O)O)O	FECIIGWIXFGAPK-JHEVNIALSA-N	No	-2.7	362.085	0
6987	PIPERITONE		HMDB0034975	C10H16O	CC1=CC(=O)C(CC1)C(C)C	YSTPAHQEHQSRJD-UHFFFAOYSA-N	No	2.2	152.12	0
3728869	PYRAZINE-2-CARBOXYLATE			C5H3N2O2-	C1=CN=C(C=N1)C(=O)[O-]	NIPZZXUFJPQHNH-UHFFFAOYSA-M	No	0.7	123.019	-1
7021866	H-Ser-Tyr-OH			C12H16N2O5	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CO)N)O	MALNXHYEPCSPPU-UWVGGRQHSA-N	No	-4.5	268.106	0
443590	Telomestatin	C12040		C26H14N8O7S	CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=NC(CS9)C(=N2)O1	YVSQVYZBDXIXCC-UHFFFAOYSA-N	No	2	582.071	0
14673839	Miproxifen phosphate			C29H36NO5P	CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC=C(C=C2)OP(=O)(O)O)C3=CC=C(C=C3)C(C)C	QZUHFMXJZOUZFI-ZIADKAODSA-N	No	4.3	509.233	0
9804938	Macimorelin	D10563		C26H30N6O3	CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)NC=O)N	UJVDJAPJQWZRFR-DHIUTWEWSA-N	No	1.8	474.238	0
3033874	Naphthalene diisocyanate			C12H6N2O2	C1=CC=C2C(=C1)C=CC(=C2N=C=O)N=C=O	ZXHZWRZAWJVPIC-UHFFFAOYSA-N	No	4.8	210.043	0
16131086	GALA peptide			C136H215N33O45	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)OC(=O)C(C)NC(=O)C(CCC(=O)OC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC1C=NC=N1)NC(=O)C(CCC(=O)OC(=O)C(CCC(=O)OC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)N)N	PNXSUXRNBHUCSF-HSYVXBRLSA-N	No	-11.1	3031.558	0
11957831	815592-21-3			C27H34N4O4S	CC(C1=NC2=CC=CC=C2C(=N1)OC3CCCCC3)N4CCN(CC4)S(=O)(=O)C5=CC=C(C=C5)OC	FJNFVCAHHFNREI-UHFFFAOYSA-N	No	4.5	510.23	0
2782754	2,3-Difluoro-6-nitroanisole			C7H5F2NO3	COC1=C(C=CC(=C1F)F)[N+](=O)[O-]	BCWRUHXLSHZAEA-UHFFFAOYSA-N	No	1.9	189.024	0
9963916	Vaxfectin			C81H163BrN3O10P	CCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCC=CCCCC.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.[Br-]	LTOCXIVQWDANEX-UXCYUTBZSA-M	Yes	NA	1448.126	0
6444870	RM 40			C18H19Cl2NO3	CNCCOC(=O)C(=CC1=CC=CC=C1)OC2=CC=C(C=C2)Cl.Cl	JKKLCUBIIAFWKM-VSORCOHTSA-N	Yes	NA	367.074	0
296	Methylmalonate semialdehyde	C00349	HMDB0001172	C4H6O3	CC(C=O)C(=O)O	VOKUMXABRRXHAR-UHFFFAOYSA-N	No	0	102.032	0
656812	Defoslimod			C52H100N2O20P2	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)CO)OP(=O)(O)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)O)O	GOWLTLODGKPXMN-MEKRSRHXSA-N	No	8.6	1134.634	0
79045	1,2-Dithiolane			C3H6S2	C1CSSC1	MUZIZEZCKKMZRT-UHFFFAOYSA-N	No	1	105.991	0
494583	8-O-Acetylharpagide			C17H26O11	CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C	CAFTUQNGDROXEZ-UHFFFAOYSA-N	No	-2.7	406.148	0
44560117	hemopressin			C53H77N13O12	CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C4CCCN4	DUTLYPZZJJBEAJ-QISMNGAHSA-N	No	-2	1087.581	0
24752296	azd1386			C19H13ClF3N3O3	CC1=C2C(=CC(=C1)Cl)C3(C(=O)NC(=O)N3)C(=O)N2CC4=CC(=CC=C4)C(F)(F)F	DXDVSYALLVVBOV-UHFFFAOYSA-N	No	3.2	423.06	0
44297321	CHEMBL301281			C16H19NO4	COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3	AYDBLCSLKNTEJL-CLRIEMFWSA-N	No	1.8	289.131	0
5282438	Cefcapene pivoxil	C13141		C23H29N5O8S2	CCC=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C	WVPAABNYMHNFJG-QDVBXLKVSA-N	No	1.5	567.146	0
23674745	Loxoprofen sodium dihydrate	D01709		C15H21NaO5	CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].O.O.[Na+]	BAZQYVYVKYOAGO-UHFFFAOYSA-M	Yes	NA	304.129	0
51556	Fomesafen	C18736		C15H10ClF3N2O6S	CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]	BGZZWXTVIYUUEY-UHFFFAOYSA-N	No	2.4	437.99	0
147433	PP010			C9H9N3O2S	COC(=O)NC1=NC2=CC=CC=C2NS1	ODBAYGHLHYQWOX-UHFFFAOYSA-N	No	1.9	223.042	0
12259	ETHYL NITRATE			C2H5NO3	CCO[N+](=O)[O-]	IDNUEBSJWINEMI-UHFFFAOYSA-N	No	0.9	91.027	0
9959259	Caspase-3 Inhibitor III			C21H31ClN4O11	CC(C)C(C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C	ATNOUPFYBMVFLD-RSLFNQERSA-N	No	-1.7	550.168	0
62965	Beclomethasone 17-monopropionate			C25H33ClO6	CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)C(=O)CO	OHYGPBKGZGRQKT-XGQKBEPLSA-N	No	2	464.197	0
3777159	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL			C4H12NO3+	C(C(CO)(CO)[NH3+])O	LENZDBCJOHFCAS-UHFFFAOYSA-O	No	-2.9	122.082	1
3001322	aplaviroc			C33H43N3O6	CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)C(C5CCCCC5)O	GWNOTCOIYUNTQP-FQLXRVMXSA-N	No	3.1	577.315	0
57393816	Sieboldianoside A			C64H104O30	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O	PLQZZVHULIUSEV-IZTHVZRKSA-N	No	-3.5	1352.661	0
126533	Val-val-tyr-pro-trp-thr-gln-arg-phe			C59H82N14O13	CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC5=CC=CC=C5)C(=O)O)N	FFBBHLKDMHCFTH-AKYHLAPZSA-N	No	-1.6	1194.619	0
10312	Atropaldehyde	C16592	HMDB0060671	C9H8O	C=C(C=O)C1=CC=CC=C1	ZFBRJUBOJXNIQM-UHFFFAOYSA-N	No	2	132.058	0
3014064	4-Hydroxy Propofol		HMDB0014018	C12H18O2	CC(C)C1=CC(=CC(=C1O)C(C)C)O	UFWIJKBKROBWTG-UHFFFAOYSA-N	No	3.5	194.131	0
12004316	PSI-697			C21H18ClNO3	C1CCC2=C(C1)C=CC3=C(C(=C(N=C23)CC4=CC=C(C=C4)Cl)O)C(=O)O	DIEPFYNZGUUVHD-UHFFFAOYSA-N	No	5.9	367.098	0
15934414	borapetoside C			C27H36O11	CC12CC(OC(=O)C1CC(C3(C2CCC=C3C(=O)OC)C)OC4C(C(C(C(O4)CO)O)O)O)C5=COC=C5	RBPCODNTTHTSFN-ZDMQDBCMSA-N	No	1.2	536.226	0
57656761	GTPL7825			C19H27ClFN5O2	CC(C)N1CCNC(C1)C(=O)N2CCN(CC2)C(=O)NC3=CC(=C(C=C3)Cl)F	WERHXSXPOAOBJV-QGZVFWFLSA-N	No	1.4	411.184	0
75496	2-aminoethyl methacrylate			C6H11NO2	CC(=C)C(=O)OCCN	QLIBJPGWWSHWBF-UHFFFAOYSA-N	No	0.2	129.079	0
9922739	3-methoxy-1,5-bis(4-methoxyphenyl)-1h-1,2,4-triazole			C17H17N3O3	COC1=CC=C(C=C1)C2=NC(=NN2C3=CC=C(C=C3)OC)OC	OBAICMYWONZOSZ-UHFFFAOYSA-N	No	3.6	311.127	0
135444498	2814-20-2			C8H12N2O	CC1=CC(=O)NC(=N1)C(C)C	AJPIUNPJBFBUKK-UHFFFAOYSA-N	No	0.7	152.095	0
76037	1,1-Dimethoxyhexadecane			C18H38O2	CCCCCCCCCCCCCCCC(OC)OC	LACZJJJYINHZIR-UHFFFAOYSA-N	No	7.8	286.287	0
7141881	4H-Furo[3,2-b]pyrrole-5-carboxylic acid			C7H5NO3	C1=COC2=C1NC(=C2)C(=O)O	MMAIBGHDBYQYDI-UHFFFAOYSA-N	No	1.1	151.027	0
29981497	4-Hydroxy Duloxetine			C18H19NO2S	CNCCC(C1=CC=CS1)OC2=CC=C(C3=CC=CC=C32)O	DRRXQCXSBONKPD-KRWDZBQOSA-N	No	4	313.114	0
71522140	lancemaside A			C57H90O26	CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O	BYBNLTUPSXGVAV-SNSHDPIMSA-N	No	-0.4	1190.572	0
129862857	2,3,5,6-tetramethylpyrazine phosphate			C8H9N2O4P	CC1=C(N=C(C(=N1)C)C)C23OP(=O)(O2)O3	MEFQREVZTAWRNF-UHFFFAOYSA-N	No	-0.3	228.03	0
3081033	DIF-3			C13H17ClO4	CCCCCC(=O)C1=C(C(=C(C=C1O)OC)Cl)O	JWBMZIJMSBFBIY-UHFFFAOYSA-N	No	4	272.082	0
3081660	Phenylpropionyl-coenzyme A			C30H44N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC4=CC=CC=C4)O	HYSDRCZPYSOWME-FUEUKBNZSA-N	No	-3.8	899.173	0
171176	Ponicidin			C20H26O6	CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C	WHRDRHNMTIXZNY-LYWMJAAVSA-N	No	0.6	362.173	0
11118	5-Nitro-2-propoxyaniline		HMDB0037688	C9H12N2O3	CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N	RXQCEGOUSFBKPI-UHFFFAOYSA-N	No	2.4	196.085	0
22499135	tert-butyl 2-aminopropylcarbamate			C8H18N2O2	CC(CNC(=O)OC(C)(C)C)N	UYNSYFDLTSSUNI-UHFFFAOYSA-N	No	0.4	174.137	0
44430609	UFP-112			C83H139FN32O21	CC(C(C(=O)NCC(=O)NC(C)(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CC1=CC=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O	GVIRJSRJRJCCJE-HCYVKCTOSA-N	No	-10.7	1939.078	0
2196763	1-(2,5-dimethylbenzyl)-1H-indole-2,3-dione			C17H15NO2	CC1=CC(=C(C=C1)C)CN2C3=CC=CC=C3C(=O)C2=O	BYCOWZWAVCUMFR-UHFFFAOYSA-N	No	3.1	265.11	0
3246390	cambinol			C21H16N2O2S	C1=CC=C(C=C1)C2=C(C(=O)NC(=S)N2)CC3=C(C=CC4=CC=CC=C43)O	RVNSQVIUFZVNAU-UHFFFAOYSA-N	No	4.1	360.093	0
914268	CHIC-35			C14H15ClN2O	C1CCC2=C(C(C1)C(=O)N)NC3=C2C=C(C=C3)Cl	ABIVOOWWGYJNLV-JTQLQIEISA-N	No	3	262.087	0
56841791	D-4F peptide			C114H156N24O28	CC(C)C(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CC(=O)O)NC(=O)C	ZKKBZMXTFBAQLP-YNPPSTMPSA-N	No	-8	2310.155	0
69769776	naphthoylindole			C19H13NO	C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CC4=CC=CC=C4N3	SZQZAUQREUIIJH-UHFFFAOYSA-N	No	5	271.1	0
613483	1H-Indol-2-yl(phenyl)methanone			C15H11NO	C1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3N2	RLGAYEJPGHIHIB-UHFFFAOYSA-N	No	3.7	221.084	0
7543	101-14-4	C10999		C13H12Cl2N2	C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N	IBOFVQJTBBUKMU-UHFFFAOYSA-N	No	3.8	266.038	0
9892451	EMA400			C32H29NO5	COC1=C(C2=C(CN(C(C2)C(=O)O)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OCC5=CC=CC=C5	GHBCIXGRCZIPNQ-UHFFFAOYSA-N	No	5.6	507.205	0
9937291	Olodanrigan			C32H29NO5	COC1=C(C2=C(CN(C(C2)C(=O)O)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OCC5=CC=CC=C5	GHBCIXGRCZIPNQ-MHZLTWQESA-N	No	5.6	507.205	0
94235	12-Oxochenodeoxycholic acid		HMDB0000400	C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)O)C	MIHNUBCEFJLAGN-DMMBONCOSA-N	No	3.3	406.272	0
99339	Borrelidin			C28H43NO6	CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C	OJCKRNPLOZHAOU-HBJZAWFCSA-N	No	5.6	489.309	0
11340230	GKA-50			C26H28N2O6	CC(CC1=CC=CC=C1)OC2=CC(=CC(=C2)C(=O)NC3=NC=C(C=C3)C(=O)O)OC(C)COC	OCBMECSFDVUYQN-ROUUACIJSA-N	No	4.2	464.195	0
129660490	phenylbutylnitrone			C11H15NO	C1=CC=C(C=C1)CCCCC=NO	CFHBWCDGXBGNDJ-UHFFFAOYSA-N	No	2.8	177.115	0
62530	tert-Octylphenol			C14H22O	CC(C)(C)CC(C)(C)C1=CC=CC=C1O	XSXWOBXNYNULJG-UHFFFAOYSA-N	No	5	206.167	0
71587896	Zinc glycinate citrate			C10H16N2O11Zn	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)[O-])N.C(C(=O)[O-])N.[Zn+2]	AORYXJPNCRHPND-UHFFFAOYSA-L	Yes	NA	404.005	0
25181435	OXT-328			C28H34FO7PS	CCOP(=O)(OCC)OCCCCOC(=O)CC1=C(C(=CC2=CC=C(C=C2)S(=O)C)C3=C1C=C(C=C3)F)C	DTBSJPFGPBZPHE-UQQQWYQISA-N	No	4.5	564.175	0
439620	3-Oxalomalic acid	C01990		C6H6O8	C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O	YILAUJBAPQXZGM-UHFFFAOYSA-N	No	-1.7	206.006	0
154850	3,3'-Diamino-4'-methoxyflavone			C16H14N2O3	COC1=C(C=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)N)N	HSRUZXHIEFFBHR-UHFFFAOYSA-N	No	2	282.1	0
3552	halazone	D02446		C7H5Cl2NO4S	C1=CC(=CC=C1C(=O)O)S(=O)(=O)N(Cl)Cl	XPDVQPODLRGWPL-UHFFFAOYSA-N	No	1.6	268.932	0
843551	5-Benzylidenehydantoin			C10H8N2O2	C1=CC=C(C=C1)C=C2C(=O)NC(=O)N2	UDTSPKADQGPZFS-SOFGYWHQSA-N	No	1.1	188.059	0
5371900	CHEMBL38043			C11H10N2O3	COC1=CC=C(C=C1)C=C2C(=O)NC(=O)N2	XLTKBDZXXGQCSC-TWGQIWQCSA-N	No	1.1	218.069	0
121190	methoxyphenethylamine			C9H13NO	CONCCC1=CC=CC=C1	FEGKXZFSOCPQJH-UHFFFAOYSA-N	No	1.8	151.1	0
2735122	POTASSIUM FORMATE			CHKO2	C(=O)[O-].[K+]	WFIZEGIEIOHZCP-UHFFFAOYSA-M	Yes	NA	83.961	0
11271640	Chlorantraniliprole	C18454		C18H14BrCl2N5O2	CC1=C(C(=CC(=C1)Cl)C(=O)NC)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br	PSOVNZZNOMJUBI-UHFFFAOYSA-N	No	4.8	480.971	0
91762	Chlorimuron	C18777		C13H11ClN4O6S	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)Cl	RIUXZHMCCFLRBI-UHFFFAOYSA-N	No	2	386.009	0
56160	CHLORIMURON-ETHYL	C10943		C15H15ClN4O6S	CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC	NSWAMPCUPHPTTC-UHFFFAOYSA-N	No	2.7	414.04	0
52998	SULFOMETURON	C18895		C14H14N4O5S	CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)C	FZMKKCQHDROFNI-UHFFFAOYSA-N	No	1.5	350.068	0
52997	sulfometuron-methyl	C10955		C15H16N4O5S	CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	No	1.9	364.084	0
86416	Triflusulfuron			C16H17F3N6O6S	CC1=CC=CC(=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C)C(=O)O	AKTQJCBOGPBERP-UHFFFAOYSA-N	No	2.8	478.088	0
86355	Azimsulfuron	C18438	HMDB0033145	C13H16N10O5S	CN1C(=C(C=N1)C2=NN(N=N2)C)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC	MAHPNPYYQAIOJN-UHFFFAOYSA-N	No	0.3	424.103	0
132910	Flupyrsulfuron			C14H12F3N5O7S	COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=N2)C(F)(F)F)C(=O)O)OC	HCNBYBFTNHEQQJ-UHFFFAOYSA-N	No	1.5	451.041	0
17747875	Aminocyclopyrachlor			C8H8ClN3O2	C1CC1C2=NC(=C(C(=N2)N)Cl)C(=O)O	KWAIHLIXESXTJL-UHFFFAOYSA-N	No	0.9	213.031	0
16725794	Aminocyclopyrachlor-methyl			C9H10ClN3O2	COC(=O)C1=C(C(=NC(=N1)C2CC2)N)Cl	MDWRNPOBHVLALB-UHFFFAOYSA-N	No	1.2	227.046	0
118704585	SRX-246			C42H49N5O5	CC(C1=CC=CC=C1)NC(=O)C(CC(=O)N2CCC(CC2)N3CCCCC3)N4C(C(C4=O)N5C(COC5=O)C6=CC=CC=C6)C=CC7=CC=CC=C7	FJUKOXWSIGULLE-ZEULCVOWSA-N	No	5.1	703.373	0
53475321	MK2-IN-1			C27H25ClN4O2	C1CN(CCN1)C2=CC=C(C=C2)N(CC3=CC=CC=N3)C(=O)C4=CC=C(O4)C5=CC=C(C=C5)Cl	LIPNXDIBECKOMJ-UHFFFAOYSA-N	No	4.6	472.167	0
45142457	MK-8033			C25H21N5O3S	CN1C=C(C=N1)C2=CN=C3C=CC4=C(C=C(C=C4)CS(=O)(=O)NCC5=CC=CC=N5)C(=O)C3=C2	VMJFTOSOFDEKTM-UHFFFAOYSA-N	No	2.1	471.137	0
114897	Amrubicin hydrochloride	D07100		C25H26ClNO9	CC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=CC=CC=C4C3=O)O)OC5CC(C(CO5)O)O)N.Cl	BHMLHEQFWVQAJS-IITOGVPQSA-N	Yes	NA	519.13	0
9898326	SUCROSE MONOLAURATE			C24H44O12	CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O	KGUHOFWIXKIURA-VQXBOQCVSA-N	No	1.5	524.283	0
86089267	G-308			C12H10BrN3O2	CC1=C(C=CC(=C1)NC=O)OC2=NC=C(C=N2)Br	TZNWPTKMQWTYAF-UHFFFAOYSA-N	No	2.3	306.996	0
163701	Milnacipran hydrochloride	D01107		C15H23ClN2O	CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2.Cl	XNCDYJFPRPDERF-PBCQUBLHSA-N	Yes	NA	282.15	0
9577124	Gimatecan			C25H25N3O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)C=NOC(C)(C)C)O	UIVFUQKYVFCEKJ-OPTOVBNMSA-N	No	2	447.179	0
24121	6-NITROCHRYSENE	C19271		C18H11NO2	C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)[N+](=O)[O-]	UAWLTQJFZUYROA-UHFFFAOYSA-N	No	5.5	273.079	0
9962795	Nalbuphine sebacate			C52H68N2O10	C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)OC(=O)CCCCCCCCC(=O)OC7=C8C9=C(CC1C2(C9(CCN1CC1CCC1)C(O8)C(CC2)O)O)C=C7)O5)O)O	ALOIOAGKUOQNID-ITCIXCFHSA-N	No	5	880.487	0
10407120	AFN-1252			C22H21N3O3	CC1=C(OC2=CC=CC=C12)CN(C)C(=O)C=CC3=CC4=C(NC(=O)CC4)N=C3	QXTWSUQCXCWEHF-JXMROGBWSA-N	No	2.5	375.158	0
453338	12-Hydroxynevirapine		HMDB0013911	C15H14N4O2	C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CO	SEBABOMFNCVZGF-UHFFFAOYSA-N	No	0.7	282.112	0
10709035	UNII-CRF4K4ERBQ		HMDB0060759	C15H12N4O3	C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)C(=O)O	WDXCMIDQWGYHIN-UHFFFAOYSA-N	No	1.1	296.091	0
57384025	Azaphilone			C21H22O7	CC=CC1=CC2=CC(=O)C(C(C2CO1)OC(=O)C3=C(C=C(C=C3C)O)O)(C)O	HNVJWWBKFFDQAA-NRKPLWJESA-N	No	2.6	386.137	0
12118084	Monascorubrin			C23H26O5	CCCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)C2(OC1=O)C)C=CC	IIPVSGPTPPURBD-HAOIVFDCSA-N	No	4.3	382.178	0
6452445	Rubropunctatin			C21H22O5	CCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)C2(OC1=O)C)C=CC	SULYDLFVUNXAMP-WKOQKXSESA-N	No	3.2	354.147	0
101784777	Monaphilone A			C22H32O4	CCCCCCCC(=O)CC1CC2=C(COC(=C2)C=CC)C(=O)C1(C)O	KEBWHEAOCGBCRK-DTTMLLSOSA-N	No	3.7	360.23	0
16061448	Zalypsis			C37H38F3N3O8	CC1=C(C(=C2C3C4CC5=C(C(N4C(C(N3C)CC2=C1)O)CNC(=O)C=CC6=CC(=CC=C6)C(F)(F)F)C7=C(C(=C5OC(=O)C)C)OCO7)O)OC	VPAHZSUNBOYNQY-DLVGLDQCSA-N	No	5	709.261	0
4332	LLNL			C20H37N3O4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C	FMYKJLXRRQTBOR-UHFFFAOYSA-N	No	3	383.278	0
72158	Vedaprofen	D01874		C19H22O2	CC(C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O	VZUGVMQFWFVFBX-UHFFFAOYSA-N	No	5.7	282.162	0
9552	Perfluoroethylcyclohexane			C8F16	C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)F	SEEJHICDPXGSRQ-UHFFFAOYSA-N	No	5.4	399.974	0
10354234	6-OAU			C12H21N3O2	CCCCCCCCNC1=CC(=O)NC(=O)N1	PFSWASUQURIOOR-UHFFFAOYSA-N	No	2.6	239.163	0
20841588	Ergovalinine			C29H35N5O5	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	BGHDUTQZGWOQIA-KPUJGURZSA-N	No	1.4	533.264	0
484604	AC1LAALH			C46H57NO14	CCCCCCCCCCCOC1=C(C=CC(=C1)C(=O)OCC(=O)C2(CC(C3=C(C4=C(C(=C3C2)O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)OC6CC(C(C(O6)C)O)N)O)CO	RGFDUKDMYLWAFR-FLIUBGCISA-N	No	7.1	847.378	0
15219882	1,2,3,4-Thiatriazole			CHN3S	C1=NN=NS1	YGNGABUJMXJPIJ-UHFFFAOYSA-N	No	0.3	86.989	0
6477909	hexafluoro phosphate			C24H23F6N2PS2	CCN1C2=CC=CC=C2SC1=CC#CC(=CC3=[N+](C4=CC=CC=C4S3)CC)C.F[P-](F)(F)(F)(F)F	WDCQRRFQYQQDMM-UHFFFAOYSA-N	Yes	NA	548.094	0
253959	4-Flavanol			C15H14O2	C1C(C2=CC=CC=C2OC1C3=CC=CC=C3)O	YTMFRMLVZQOBDR-UHFFFAOYSA-N	No	2.7	226.099	0
11638228	869811-23-4			C14H12F2S3	C1=CC(=CC=C1CSSSCC2=CC=C(C=C2)F)F	XCOWUOOCXCXCNS-UHFFFAOYSA-N	No	4.5	314.007	0
482788	Reynosin			C15H20O3	CC12CCC3C(C1C(=C)CCC2O)OC(=O)C3=C	FKBUODICGDOIGB-PFFFPCNUSA-N	No	2	248.141	0
6443767	Dimerum acid			C22H36N4O8	CC(=CC(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)C=C(C)CCO)O)O)CCO	MKDKGLNKTMDNHY-WXUKJITCSA-N	No	-0.5	484.253	0
10083896	araSC			C9H13N3O4S	C1=CN(C(=S)N=C1N)C2C(C(C(O2)CO)O)O	RHFUOMFWUGWKKO-CCXZUQQUSA-N	No	-1.5	259.063	0
94359	Zirconium nitride			NZr	N#[Zr]	ZVWKZXLXHLZXLS-UHFFFAOYSA-N	No	NA	103.908	0
500902	2'-C-methylcytidine			C10H15N3O5	CC1(C(C(OC1N2C=CC(=NC2=O)N)CO)O)O	PPUDLEUZKVJXSZ-VPCXQMTMSA-N	No	-2.4	257.101	0
3409342	2-(piperazin-1-yl)acetamide			C6H13N3O	C1CN(CCN1)CC(=O)N	VNRJGEMERJZKLQ-UHFFFAOYSA-N	No	-1.4	143.106	0
3080926	2-BFi			C11H10N2O	C1CN=C(N1)C2=CC3=CC=CC=C3O2	YTJOHEUHUVBKSB-UHFFFAOYSA-N	No	1.6	186.079	0
9877359	hydroxymethylbutyrate			C5H10O3	CCCC(=O)OCO	ZFAVADMJZHASIM-UHFFFAOYSA-N	No	0.4	118.063	0
101523354	8-Fluorescein-cAMP			C30H22N5O11P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3C5=CC6=C(C=C5)C7(C8=C(C=C(C=C8)O)OC9=C7C=CC(=C9)O)OC6=O)O)OP(=O)(O1)O	YSSHRJBSRCPEKV-WBMMKZCBSA-N	No	0.6	659.105	0
11561692	GS-9667			C21H24FN5O4S	C1CC(C(C1)O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CSC5=CC=CC=C5F)O)O	IZRXENCTXNMAMI-DIJFLQFKSA-N	No	2.3	461.153	0
29182137	LRH-1 Antagonist			C23H25N3O2	CC(=O)C1=CC=CC(=C1)C2=CC(=CC=C2)C3=NN(C=C3)CCN4CCOCC4	SLRQICGVSRRRDI-UHFFFAOYSA-N	No	2.8	375.195	0
535289	hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine			C3H6N6O5	C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])N=O	LOSVOOKTCVILPF-UHFFFAOYSA-N	No	1.1	206.04	0
5460655	hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine			C3H6N6O4	C1N(CN(CN1N=O)[N+](=O)[O-])N=O	HXLUHUHPTTZBCS-UHFFFAOYSA-N	No	0.6	190.045	0
26368	Trinitrosotrimethylenetriamine			C3H6N6O3	C1N(CN(CN1N=O)N=O)N=O	HFWOSHMLDRSIDN-UHFFFAOYSA-N	No	0.2	174.05	0
3022158	93642-68-3			C13H24O6Si	CCO[Si](CCCC1CC(=O)OC1=O)(OCC)OCC	GXDMUOPCQNLBCZ-UHFFFAOYSA-N	No	NA	304.134	0
15462226	HMR 1883 sodium salt			C19H21ClN3NaO5S2	CNC(=S)[N-]S(=O)(=O)C1=C(C=CC(=C1)CCNC(=O)C2=C(C=CC(=C2)Cl)OC)OC.[Na+]	SUEVHDKFEXAKAF-UHFFFAOYSA-M	Yes	NA	493.051	0
398789	Evodine			C18H19NO5	CC(=C)C(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O	LNJTUUHDKCPQAA-UHFFFAOYSA-N	No	3.5	329.126	0
71509513	ind24			C21H17N3S	CC1=NC(=CC=C1)NC2=NC(=CS2)C3=CC=C(C=C3)C4=CC=CC=C4	FDBBOBMQYVUQMF-UHFFFAOYSA-N	No	5.8	343.114	0
22266950	129983-63-7			C29H59NO4	CCCCCCCCCCCCCCOCC(CN(CCO)C(=O)CCCCCCCCC)O	VKQBCAIHCFUDIS-UHFFFAOYSA-N	No	9	485.444	0
442027	Ferruginol	C09092		C20H30O	CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O	QXNWVJOHUAQHLM-AZUAARDMSA-N	No	6.7	286.23	0
56841566	Dallergy			C43H56ClN4O6+	CNCC(C1=CC(=CC=C1)O)O.CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C	GMBYRECIACINKD-GFAZQMFJSA-N	Yes	NA	759.389	1
3057464	H 576			C14H21Cl2N	CC(C)C(C1=CC=C(C=C1)Cl)N2CCCC2.Cl	YGIYSBLXVCNNIW-UHFFFAOYSA-N	Yes	NA	273.105	0
123898390	8-cyano-fluoroquinolone			C10H5FN2O	C1=CC(=C2C(=C1)C=C(C(=O)N2)F)C#N	LECBKVOPIKYHCT-UHFFFAOYSA-N	No	1.4	188.039	0
61144	2,2,2-Trichloroacetamide			C2H2Cl3NO	C(=O)(C(Cl)(Cl)Cl)N	UPQQXPKAYZYUKO-UHFFFAOYSA-N	No	1	160.92	0
21773232	amphidinolide B1			C32H50O8	CC1CC2C(O2)C=CCCC=C(C(=O)OC(CC(C(C(C(=O)CC(CC(C(=CC(=C)C1)C)(C)O)O)O)O)C)C)C	PYXZGBVSQBXPDQ-GYAOARDBSA-N	No	3.5	562.351	0
100959880	Amphidinolide B2			C32H50O8	CC1CC2C(O2)C=CCCC=C(C(=O)OC(CC(C(C(C(=O)CC(CC(C(=CC(=C)C1)C)(C)O)O)O)O)C)C)C	PYXZGBVSQBXPDQ-QIJHZFGOSA-N	No	3.5	562.351	0
21155421	Z-Gly-Gly-Arg-AMC			C28H33N7O7	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCC3=CC=CC=C3	SXTGIAYWYXVNLT-NRFANRHFSA-N	No	0.1	579.244	0
54257101	11,17-Dioxoandrostane			C19H28O2	CC12CCCCC1CCC3C2C(=O)CC4(C3CCC4=O)C	RAVRUVQHJXISRT-KDLLHWLKSA-N	No	4.1	288.209	0
9868037	OSI-930			C22H16F3N3O2S	C1=CC=C2C(=C1)C(=CC=N2)CNC3=C(SC=C3)C(=O)NC4=CC=C(C=C4)OC(F)(F)F	FGTCROZDHDSNIO-UHFFFAOYSA-N	No	6.2	443.092	0
46929800	UNII-4516BN0T4B			C27H36KN7O4S	CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=N[N-]4)CC(=S)N(C)C)C.O.O.O.[K+]	IJEKJHQBGZFMMI-UHFFFAOYSA-N	Yes	NA	593.219	0
159674	Cerium sulfate			Ce2O12S3	[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ce+3].[Ce+3]	OZECDDHOAMNMQI-UHFFFAOYSA-H	Yes	NA	567.666	0
42607673	Cochinchinenin A			C17H18O4	COC1=C(C(=CC=C1)OC)CCC(=O)C2=CC=C(C=C2)O	BRIOVNZRUNCVKT-UHFFFAOYSA-N	No	3.1	286.121	0
23634523	COCHINCHINENIN B			C33H34O7	COC1=CC(=C(C=C1CCC(=O)C2=CC=C(C=C2)O)C(CCC3=C(C=C(C=C3)O)OC)C4=CC=C(C=C4)O)OC	QFWXEYRQNKRQDH-UHFFFAOYSA-N	No	6.6	542.23	0
53629234	phospho-threonine			C4H10NO6P	CC(C(C(=O)O)NP(=O)(O)O)O	WOMRKRKLDNFOTH-GBXIJSLDSA-N	No	-2.5	199.025	0
86280313	Tiamulin			C28H47NO4S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C	UURAUHCOJAIIRQ-KWVPEQCVSA-N	No	5.6	493.323	0
11830289	N,N-Dimethyl-L-phenylalanine			C11H15NO2	CN(C)C(CC1=CC=CC=C1)C(=O)O	HOGIQTACRLIOHC-JTQLQIEISA-N	No	-0.4	193.11	0
3764	isoformononetin	C12125	HMDB0033994	C16H12O4	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O	LNIQZRIHAMVRJA-UHFFFAOYSA-N	No	2.8	268.074	0
25209788	IM-12			C22H20FN3O2	CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F	ZKJAZFUFPPSFCO-UHFFFAOYSA-N	No	3.9	377.154	0
16681698	Obatoclax			C21H23N3O4S	CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C.CS(=O)(=O)O	ZVAGBRFUYHSUHA-LZOXOEDVSA-N	Yes	NA	413.141	0
6858023	Thiotaurine			C2H7NO2S2	C(CS(=O)(=S)O)N	SHWIJIJNPFXOFS-UHFFFAOYSA-N	No	-0.1	140.992	0
6861419	Benzaldehyde semicarbazone			C8H9N3O	C1=CC=C(C=C1)C=NNC(=O)N	AKGUXECGGCUDCV-UXBLZVDNSA-N	No	1.3	163.075	0
1016305	AC1LKCYZ			C18H18N4S2	CN1C2=CC=CC=C2N=C1SCCN3C4=CC=CC=C4N(C3=S)C	IGZDHJLGVYRKAC-UHFFFAOYSA-N	No	3.6	354.097	0
336423	TIC10 isomer			C24H26N4O	CC1=CC=CC=C1CN2C3=C(CN(CC3)CC4=CC=CC=C4)C(=O)N5C2=NCC5	RSAQARAFWMUYLL-UHFFFAOYSA-N	No	2.3	386.211	0
136808002	SK-3541			C23H32N6O4S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCCC)CC	OJOAWHPQKFCUPT-UHFFFAOYSA-N	No	1.8	488.221	0
56842041	BEACOPP protocol			C197H261Cl2N27O63PS3+	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.CC(C)NC(=O)C1=CC=C(C=C1)CNNC.CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C.C1CNP(=O)(OC1)N(CCCl)CCCl	FUKOGSUFTZDYOI-BMANNDLBSA-O	Yes	NA	4211.639	1
158795	Tecadenoson	D06019		C14H19N5O5	C1COCC1NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	OESBDSFYJMDRJY-BAYCTPFLSA-N	No	-0.3	337.139	0
15509896	UNII-TE8L2L37ZW			C12H5Br5O	C1=CC(=C(C=C1OC2=CC(=C(C(=C2)Br)Br)Br)Br)Br	SJNIIWPIAVQNRK-UHFFFAOYSA-N	No	6.9	563.622	0
10930591	117948-63-7			C12H3Br7O	C1=C(C=C(C(=C1Br)OC2=C(C(=C(C=C2Br)Br)Br)Br)Br)Br	JHDCZVAQPRXHEL-UHFFFAOYSA-N	No	8.3	721.441	0
3290414	UNII-69K1V283OW			C12H2Br8O	C1=C(C(=C(C(=C1Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br)Br)Br	AHNZLQAZTWRRDW-UHFFFAOYSA-N	No	9	801.349	0
72941822	UNII-52A340R39R			C12H2Br8O	C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br)Br	HQWFMMKREWXIGN-UHFFFAOYSA-N	No	9	801.349	0
60334	501 HC			C14H34I2N2O2	CC[N+](C)(C)CCOCCOCC[N+](C)(C)CC.[I-].[I-]	FOLBUQAPWBHXGE-UHFFFAOYSA-L	Yes	NA	516.071	0
9910224	Zibotentan	D07741		C19H16N6O4S	CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)C4=NN=CO4	FJHHZXWJVIEFGJ-UHFFFAOYSA-N	No	1.4	424.095	0
89263979	cyclooctyne-azide			C8H11N3	C1CCC#CC(CC1)N=[N+]=[N-]	ZAEFNUJIMGOKEC-UHFFFAOYSA-N	No	3.4	149.095	0
11215316	Bafetinib			C30H31F3N8O	CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCC(C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5	ZGBAJMQHJDFTQJ-XMMPIXPASA-N	No	4.2	576.257	0
1271002	10058-F4			C12H11NOS2	CCC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2	SVXDHPADAXBMFB-JXMROGBWSA-N	No	3.6	249.028	0
6321351	methanandamide			C23H39NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO	SQKRUBZPTNJQEM-FQPARAGTSA-N	No	5.8	361.298	0
10160238	Tasisulam			C11H6BrCl2NO3S2	C1=CC(=C(C=C1Cl)Cl)C(=O)NS(=O)(=O)C2=CC=C(S2)Br	WWONFUQGBVOKOF-UHFFFAOYSA-N	No	4.6	412.835	0
23718384	Tasisulam sodium	D09389		C11H5BrCl2NNaO3S2	C1=CC(=C(C=C1Cl)Cl)C(=O)[N-]S(=O)(=O)C2=CC=C(S2)Br.[Na+]	JCOHXVDKRMWUQP-UHFFFAOYSA-M	Yes	NA	434.817	0
71661098	Valdecitabine			C13H21N5O5	CC(C)C(C(=O)OCC1C(CC(O1)N2C=NC(=NC2=O)N)O)N	VCXBBRJDDJPDSZ-JLIMGVALSA-N	No	-1.1	327.154	0
114853	cerium(3+)			Ce+3	[Ce+3]	XQTIWNLDFPPCIU-UHFFFAOYSA-N	No	NA	139.905	3
6438130	ozagrel hydrochloride	C13144		C13H13ClN2O2	C1=CC(=CC=C1CN2C=CN=C2)C=CC(=O)O.Cl	CWKFWBJJNNPGAM-IPZCTEOASA-N	Yes	NA	264.067	0
132281343	PR 86			C29H35NO11S	CC(=O)OC1CCC2(C(C1(C)OS(=O)(=O)C)CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C	GPDPNANPKWYQFL-CALNWBCTSA-N	No	1.6	605.193	0
22051997	phenyl porphyrin			C26H18N4	C1=CC=C(C=C1)C2=C3C=C4C=CC(=N4)C=C5C=CC(=N5)C=C6C=CC(=CC(=C2)N3)N6	JFTWLEDCXLALTF-UHFFFAOYSA-N	No	5.5	386.153	0
70655463	phenyl porphyrin chloride			C26H17ClN4	C1=CC=C(C=C1)C2=C(C3=NC2=CC4=CC=C(N4)C=C5C=CC(=CC6=NC(=C3)C=C6)N5)Cl	VTKOBFKNQDMHGN-UHFFFAOYSA-N	No	5.4	420.114	0
70291624	chloroporphyrin			C20H13ClN4	C1=CC2=CC3=CC(=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2)Cl	FJILELGONJJLOL-UHFFFAOYSA-N	No	4.5	344.083	0
9613944	2-[2-(4-chlorophenyl)hydrazono]-3-oxo-3-(2-thienyl)propanal hydrazone			C13H11ClN4OS	C1=CSC(=C1)C(=O)C(=NNC2=CC=C(C=C2)Cl)C=NN	CQMXINOPEJKXDZ-ZFTDKLNLSA-N	No	4.4	306.034	0
123432804	2-histidyl-hexahydrobenzoic acid			C13H19N3O3	C1CCC(C(C1)C(=O)C(CC2=CN=CN2)N)C(=O)O	WKHHQCJOGUMULE-ILDUYXDCSA-N	No	-2	265.143	0
107936	gamma-Fagarine	C10676	HMDB0030195	C13H11NO3	COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3	KFBCTNNQFGONHB-UHFFFAOYSA-N	No	2.9	229.074	0
11545	Betaine hydrochloride	D03103		C5H12ClNO2	C[N+](C)(C)CC(=O)O.[Cl-]	HOPSCVCBEOCPJZ-UHFFFAOYSA-N	Yes	NA	153.056	0
176265	Gacyclidine			C16H25NS	CC1CCCCC1(C2=CC=CS2)N3CCCCC3	DKFAAPPUYWQKKF-GOEBONIOSA-N	No	4.4	263.171	0
127894	Tezampanel			C13H21N5O2	C1CC2CNC(CC2CC1CCC3=NNN=N3)C(=O)O	ZXFRFPSZAKNPQQ-YTWAJWBKSA-N	No	-0.8	279.17	0
129850184	1,3,5,7-tetramethyl-8-bromomethyl-difluoroboradiaza-s-indacene			C14H14BBrF2N2	B1=C(C2=C(C3=C(N(C(=C3N(C2=C1C)F)C)F)C)CBr)C	QTMWATRIZDGGOC-UHFFFAOYSA-N	No	NA	338.04	0
61215	AZIRIDYL BENZOQUINONE	C19333		C16H22N2O6	COCCOC1=C(C(=O)C(=C(C1=O)N2CC2)OCCOC)N3CC3	ASWYYIAZATTZLB-UHFFFAOYSA-N	No	-0.1	338.148	0
46883542	Polymyxin B3			C55H96N16O13	CCCCCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	MUZYEKLWXWDOOD-RUDZPDEXSA-N	No	-2.8	1188.734	0
9805944	N-desmethyl loperamide			C28H31ClN2O2	CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4	ZMOPTLXEYOVARP-UHFFFAOYSA-N	No	4.8	462.207	0
25013811	CHEMBL3937635			C26H25FN4O3	CC(C(C1=CN=C(C=C1)OC)OC2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)F)NC(=O)C5CC5	YDRQCGICZKAGCQ-LMKMVOKYSA-N	No	4.3	460.191	0
49771839	ODN 2007			C216H278N66O145P22	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O	DHYWDEXXBWTTEH-UHFFFAOYSA-N	No	-44	6799.07	0
127370	N2-Succinyl-L-ornithine	C03415	HMDB0001199	C9H16N2O5	C(CC(C(=O)O)NC(=O)CCC(=O)O)CN	VWXQFHJBQHTHMK-LURJTMIESA-N	No	-3.9	232.106	0
119115	1-Chloro-4-(2,2-dichloro-1-(4-chlorophenyl)ethenyl)-3-(methylsulfonyl)benzene			C15H10Cl4O2S	CS(=O)(=O)C1=C(C=CC(=C1)Cl)C(=C(Cl)Cl)C2=CC=C(C=C2)Cl	YQCQEXWXRQQMAR-UHFFFAOYSA-N	No	6.2	395.913	0
11046191	17S-HDHA			C22H32O3	CCC=CCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)O	SWTYBBUBEPPYCX-YTQNUIGOSA-N	No	5.1	344.235	0
29982614	3-Ketopetromyzonol			C24H40O4	CC(CCCO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C	WKLORKLFLMTHHY-RTYFXBAISA-N	No	3.3	392.293	0
124914	Protionamide Sulfoxide			C9H12N2OS	CCCC1=NC=CC(=C1)C(=S=O)N	IMKGWDRATOZYNY-UHFFFAOYSA-N	No	1.2	196.067	0
42609701	MnTE-2-PyP5+			C48H44MnN8+5	CC[N+]1=CC=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=[N+]7CC)C8=CC=CC=[N+]8CC)C=C4)C9=CC=CC=[N+]9CC)[N-]3.[Mn+3]	GCGIIHKUMSZEGF-UHFFFAOYSA-N	Yes	NA	787.307	5
16130477	Cecropin P1			C147H253N45O43	CCC(C)C(C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CO)N	PRIVBYDFWSFUFP-RJLJEYQFSA-N	No	-17.8	3337.903	0
22650	6268-49-1			C15H15N3O2	CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)O	WCKQPPQRFNHPRJ-UHFFFAOYSA-N	No	4.1	269.116	0
13755672	Dihydroxy Bendamustine			C16H23N3O4	CN1C2=C(C=C(C=C2)N(CCO)CCO)N=C1CCCC(=O)O	XQMDIDKYVZPCNV-UHFFFAOYSA-N	No	0.3	321.169	0
15617	1,2-Dimethylimidazole			C5H8N2	CC1=NC=CN1C	GIWQSPITLQVMSG-UHFFFAOYSA-N	No	0.4	96.069	0
92895	Estrone 3-methyl ether			C19H24O2	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC	BCWWDWHFBMPLFQ-VXNCWWDNSA-N	No	3.5	284.178	0
11371604	DIM-C-pPhOCH3			C24H20N2O	COC1=CC=C(C=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54	ZCCMKJAXOIFTHH-UHFFFAOYSA-N	No	5.5	352.158	0
2940609	4-(Di(1H-indol-3-yl)methyl)phenol			C23H18N2O	C1=CC=C2C(=C1)C(=CN2)C(C3=CC=C(C=C3)O)C4=CNC5=CC=CC=C54	QCPDFNWJBQMXLI-UHFFFAOYSA-N	No	5.2	338.142	0
5302583	C-DIM12			C23H17ClN2	C1=CC=C2C(=C1)C(=CN2)C(C3=CC=C(C=C3)Cl)C4=CNC5=CC=CC=C54	LTLRXTDMXOFBDW-UHFFFAOYSA-N	No	6.2	356.108	0
525233	2-(1-Hydroxyethyl)promazine			C19H24N2OS	CC(C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C)O	ZIJWCRNUEBJMSQ-UHFFFAOYSA-N	No	3.8	328.161	0
44592366	Gardiquimod			C17H23N5O	CCNCC1=NC2=C(N1CC(C)(C)O)C3=CC=CC=C3N=C2N	FHJATBIERQTCTN-UHFFFAOYSA-N	No	1	313.19	0
72363	l-lysyl-l-lysyl-l-lysine			C18H38N6O4	C(CCN)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)N	WBSCNDJQPKSPII-KKUMJFAQSA-N	No	-5.6	402.295	0
324081	4-Anilinoquinazoline			C14H11N3	C1=CC=C(C=C1)NC2=NC=NC3=CC=CC=C32	MTSNDBYBIZSILH-UHFFFAOYSA-N	No	4	221.095	0
162551	Di-2-thienyliodonium			C8H6IS2+	C1=CSC(=C1)[I+]C2=CC=CS2	ZOQWONKTSYEVDD-UHFFFAOYSA-N	No	3.8	292.896	1
9549295	KRN-633			C20H21ClN4O4	CCCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC3=CC(=C(C=C32)OC)OC)Cl	VPBYZLCHOKSGRX-UHFFFAOYSA-N	No	3.9	416.125	0
71308475	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-ISCGSDQNSA-N	No	-0.2	925.503	0
62079	Tritonal			C7H5AlN3O6+3	CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].[Al+3]	XGSVQGOPJUAOQH-UHFFFAOYSA-N	Yes	NA	253.999	3
18671121	MIBK acetone			C9H18O2	CC(C)CC(=O)C.CC(=O)C	LZCYMGIZGMHESI-UHFFFAOYSA-N	Yes	NA	158.131	0
24767976	TAK-593			C23H23N7O3	CC1=C(C=C(C=C1)OC2=NN3C=C(N=C3C=C2)NC(=O)C4CC4)NC(=O)C5=CC(=NN5C)C	DZFZXPPHBWCXPQ-UHFFFAOYSA-N	No	2.4	445.186	0
136599	Imidazo[1,2-b]pyridazine			C6H5N3	C1=CC2=NC=CN2N=C1	VTVRXITWWZGKHV-UHFFFAOYSA-N	No	0.3	119.048	0
129715919	6-ferrocenylhexanethiol			C16H22FeS	[CH-]1C=CC=C1.C1=C[C-](C=C1)CCCCCCS.[Fe+2]	OPUQYSYDXPAUPW-UHFFFAOYSA-N	Yes	NA	302.079	0
11595759	UNII-PQF723MLIV			C21H26N4O2	CCN(CC)C(=O)CC1=C2N=C(C=C(N2N=C1C3=CC=C(C=C3)OC)C)C	ILZWUAWCTNWSFZ-UHFFFAOYSA-N	No	2.9	366.206	0
45272204	Halocidin			C155H251N47O38S2	CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CSSCC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC4=CC=CC=C43)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)CNC(=O)C(CC5=CN=CN5)NC(=O)C(CC6=CN=CN6)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)N	VOWRCIUWDITXFQ-BWZMFYQWSA-N	No	-6.2	3443.863	0
16220212	UNII-33MG53C7XW			C53H66F2N4O20	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	YIHUEPHBPPAAHH-IIQAEXPMSA-N	Yes	NA	1116.424	0
38036	2',3,4-TRICHLOROBIPHENYL			C12H7Cl3	C1=CC=C(C(=C1)C2=CC(=C(C=C2)Cl)Cl)Cl	RIMXLXBUOQMDHV-UHFFFAOYSA-N	No	5.9	255.961	0
63381	CHI 36			C17H17ClN2O	CC1=CC(=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)C)C.Cl	PNHQZTQFMOESPU-UHFFFAOYSA-N	Yes	NA	300.103	0
66888807	SCHEMBL1050484			C7H9N3	C1C2=C(C=CN=C2)NCN1	AESJTDNODAZMEA-UHFFFAOYSA-N	No	0.1	135.08	0
18632835	Sulfosuccinimidobiotin			C14H19N3O8S2	C1C(C(=O)N(C1=O)OC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)O	YCZTUBHUGXHSKE-VVCAKUBGSA-N	No	-0.7	421.061	0
46938678	(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol			C27H44O2	CC(C)CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O	IQEQEOBGZMEDBQ-LBRHRNEPSA-N	No	6.2	400.334	0
101919207	TG-43			C9H12N6O	CC(=NOC)CNC1=NC=NC2=C1NC=N2	KWKJDWTYFHVXDB-UUASQNMZSA-N	No	0.8	220.107	0
9817608	CHEMBL46397			C20H22O2	CC(=CC(=O)O)C=CC=C(C)C=C1CCCC2=CC=CC=C21	PPGNMFUMZSAZCW-FRCHHHHOSA-N	No	5.5	294.162	0
16038368	trans-ACUB			C24H32N2O4	C1CC(CCC1NC(=O)NC23CC4CC(C2)CC(C4)C3)OC5=CC=C(C=C5)C(=O)O	KNBWKJBQDAQARU-UHFFFAOYSA-N	No	4.6	412.236	0
174742	Raddeanin A			C47H76O16	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O	VQQGPFFHGWNIGX-PPCHTBMASA-N	No	3.3	896.513	0
46883536	Avagacestat	D09869		C20H17ClF4N4O4S	C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)C(CCC(F)(F)F)C(=O)N)Cl	XEAOPVUAMONVLA-QGZVFWFLSA-N	No	4	520.06	0
9803433	MK-0752			C21H21ClF2O4S	C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl	XCGJIFAKUZNNOR-UHFFFAOYSA-N	No	4.7	442.082	0
181450	5-Chloropyrazine-2-carboxamide			C5H4ClN3O	C1=C(N=CC(=N1)Cl)C(=O)N	GFEFMHWOSWUJSO-UHFFFAOYSA-N	No	-0.5	157.004	0
2733480	73463-39-5			C9H19NO4S	C1CCC(CC1)NCC(CS(=O)(=O)O)O	INEWUCPYEUEQTN-UHFFFAOYSA-N	No	-2.4	237.103	0
11436477	UNII-20YXW41SQG			C8H12N4O5	C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N	IWUCXVSUMQZMFG-DJSMDIAISA-N	No	-1.8	244.081	0
86278344	Uralsaponin C			C42H64O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7O)(C)CO)C)C)C)C	ZFSRTFFNWLQWAO-UEFFDLHQSA-N	No	2.5	824.419	0
86278342	UNII-053L27O50V			C44H64O19	CC(=O)OC1CC(CC2C1(CCC3(C2=CC(=O)C4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C)C)(C)C(=O)O	OIHAASBKFLBOND-OUMVFDBLSA-N	No	1.7	896.404	0
14891565	UNII-3TOQ2I088A			C42H62O17	CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O	WBQVRPYEEYUEBQ-OJVDLISWSA-N	No	2.5	838.399	0
86278258	UNII-BP0AR0WUZQ			C42H60O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC8(CC7OC8=O)C)C)C)C)C	ACCYCJOHUMRMMV-NHJGESHHSA-N	No	3.2	820.388	0
22137228	SCHEMBL371482			C2H8ClNO3	CNC(O)(O)O.Cl	DEQXHPXOGUSHDX-UHFFFAOYSA-N	Yes	NA	129.019	0
9837640	99420-15-2			C13H8N2OS	C1=CC=C2C(=C1)C(=O)N=C(S2)C3=CC=CC=N3	GBAKVEWPYUIGHN-UHFFFAOYSA-N	No	2.7	240.036	0
221037	NSC4722			C20H18O8	C1=CC=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OCC(C(C(C=O)O)O)O)CO	UYKVHRDZCLQKBM-UHFFFAOYSA-N	No	-0.4	386.1	0
165912	Silver fluoride			AgF	[F-].[Ag+]	REYHXKZHIMGNSE-UHFFFAOYSA-M	Yes	NA	125.903	0
135565635	PP242			C16H16N6O	CC(C)N1C2=C(C(=N1)C3=CC4=C(N3)C=CC(=C4)O)C(=NC=N2)N	MFAQYJIYDMLAIM-UHFFFAOYSA-N	No	2	308.139	0
6328143	Polonium			Po	[Po]	HZEBHPIOVYHPMT-UHFFFAOYSA-N	No	NA	208.982	0
6918537	Vildagliptin	D07080	HMDB0015596	C17H25N3O2	C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N	SYOKIDBDQMKNDQ-XWTIBIIYSA-N	No	0.9	303.195	0
9818824	440100-64-1			C17H24N6O	CC1(CCN(CC1)C2=NC=CC=N2)NCC(=O)N3CCCC3C#N	JERPHRNGJBSFAP-AWEZNQCLSA-N	No	0.8	328.201	0
176871	Erlotinib hydrochloride			C22H24ClN3O4	COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.Cl	GTTBEUCJPZQMDZ-UHFFFAOYSA-N	Yes	NA	429.146	0
11957600	L-733,060 hydrochloride			C20H20ClF6NO	C1CC(C(NC1)C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F.Cl	DYEUTIUITGHIEO-APTPAJQOSA-N	Yes	NA	439.114	0
85111	2-Hydrazinoquinoline			C9H9N3	C1=CC=C2C(=C1)C=CC(=N2)NN	QMVCLSHKMIGEFN-UHFFFAOYSA-N	No	1.3	159.08	0
102322501	Nicousamide			C18H12N2O9	CC1=C2C(=CC(=C1[O-])[N+](=O)[O-])C=C(C(=O)O2)C(=O)NC3=CC(=C(C=C3)[OH2+])C(=O)O	DOLJMUVMVVSXRX-UHFFFAOYSA-N	No	3.2	400.054	0
101123	Safrole oxide			C10H10O3	C1C(O1)CC2=CC3=C(C=C2)OCO3	KZYXVVGEWCXONF-UHFFFAOYSA-N	No	1.8	178.063	0
11253859	Lucidone			C15H12O4	COC1=CC(=O)C(=C1O)C(=O)C=CC2=CC=CC=C2	ANPTXNYQLGJVRE-BQYQJAHWSA-N	No	2.4	256.074	0
68297	2-Aminodiphenylamine			C12H12N2	C1=CC=C(C=C1)NC2=CC=CC=C2N	NFCPRRWCTNLGSN-UHFFFAOYSA-N	No	2.8	184.1	0
5467200	2,3-dehydrosilybin		HMDB0040513	C25H20O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	BVKQRAYKLBRNIK-UHFFFAOYSA-N	No	3.1	480.106	0
24647	SELENIUM OXYCHLORIDE			Cl2OSe	O=[Se](Cl)Cl	LIRMPIXWGWLNND-UHFFFAOYSA-N	No	NA	165.849	0
5281819	Cephalomannine	C10579		C45H53NO14	CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O	DBXFAPJCZABTDR-UJLUYDJNSA-N	No	2	831.347	0
129848971	monohydroxydiacetyltaxine			C28H23NO8	CC(=O)C1=C(C=CC2=C1C(C(=O)N2)(C3=CC=C(C=C3)OC(=O)C)C4=CC=C(C=C4)OC(=O)C)C(=O)CO	BHSZEESVWOFUCX-UHFFFAOYSA-N	No	2.2	501.142	0
129849125	monohydroxytriacetyltaxine			C30H25NO9	CC(=O)C1=C2C(=C(C(=C1)C(=O)CO)C(=O)C)C(C(=O)N2)(C3=CC=C(C=C3)OC(=O)C)C4=CC=C(C=C4)OC(=O)C	DVDAQKZLENHVEP-UHFFFAOYSA-N	No	1.9	543.153	0
5321699	UNII-CEB5005PDD			C28H38O10	CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3OC(=O)C)O)C)OC(=O)C	MLYDZECFCXRQOK-IANSKHESSA-N	No	1.3	534.246	0
643833	CIS-1,2-DICHLOROETHYLENE	C06792		C2H2Cl2	C(=CCl)Cl	KFUSEUYYWQURPO-UPHRSURJSA-N	No	1.9	95.953	0
9963243	Polyglycerol oleate			C48H94O22	CCCCCCCCC=CCCCCCCCC(=O)OCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(CO)O)O)O)O)O)O)O)O)O)O	NPTLAYTZMHJJDP-KTKRTIGZSA-N	No	-0.6	1022.624	0
162048	Isostearyl isostearate			C36H72O2	CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C	ABEXEQSGABRUHS-UHFFFAOYSA-N	No	16.8	536.553	0
44579784	CHEMBL470793			C36H48ClNO2	CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC6=C(C5(C)C)NC7=C6C=C(C=C7)Cl)C)C)C(=O)O	COOOTKBYWXVUIA-HIFHRDMOSA-N	No	10.8	561.337	0
3048126	D 262			C21H28ClN3O2S	CC(C)N(CC(C)OC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3)C(C)C.Cl	APZDIQXJAZNFJM-UHFFFAOYSA-N	Yes	NA	421.159	0
71920	Choline glycerophosphate		HMDB0000086	C8H20NO6P	C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O	SUHOQUVVVLNYQR-QMMMGPOBSA-N	No	-2.3	257.103	0
9854230	OSW-1			C47H68O15	CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)O	MPXTYZZFIJTPPA-MKQTXCTDSA-N	No	4.3	872.456	0
101630584	Crustacean Cardioactive Peptide			C42H57N11O11S2	CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3)C(=O)N)C(C)O)CC4=CC=CC=C4	KUAKWTJOHSDJOA-HNGYRCOKSA-N	No	-1.8	955.368	0
9212	Iminostilbene			C14H11N	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2	LCGTWRLJTMHIQZ-UHFFFAOYSA-N	No	4	193.089	0
46191426	CHEMBL1852406			C14H17N3O3	C1CNC1COC2=CN=CC(=C2)C3=CC(=NO3)CCO	CNECFZVDGRAPIN-LBPRGKRZSA-N	No	0.3	275.127	0
87482	18162-84-0			C10H23ClSi	CCCCCCCC[Si](C)(C)Cl	DBKNGKYVNBJWHL-UHFFFAOYSA-N	No	NA	206.126	0
134692036	STRADA			C16H20N6O6S	CN(C)C(=O)C1=CC(=CC=C1)NS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	ZYTDPWFEPDOYMB-UHFFFAOYSA-N	No	1.6	424.117	0
3084562	Phosphonium, decyltriphenyl-			C28H36P+	CCCCCCCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	LUKKCEVNUJBTRF-UHFFFAOYSA-N	No	9.1	403.255	1
135565424	AMG-221			C14H22N2OS	CC(C)C1(C(=O)NC(=NC2CC3CCC2C3)S1)C	YCNCXQNUXCHRRX-ZHPDPMBESA-N	No	3.4	266.145	0
558578	Octahydropyrrolo[1,2-a]pyrazine			C7H14N2	C1CC2CNCCN2C1	FTTATHOUSOIFOQ-UHFFFAOYSA-N	No	0.2	126.116	0
72041	Acemannan			C66H100NO49-	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC(=O)C)O)OC3C(OC(C(C3OC(=O)C)O)OC4C(OC(C(C4OC(=O)C)O)OC)CO)CO)CO)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C(=O)[O-])OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)O	XOYXESIZZFUVRD-UVSAJTFZSA-M	No	-12.2	1690.536	-1
17118	Fenyripol hydrochloride	D04165		C12H14ClN3O	C1=CC=C(C=C1)C(CNC2=NC=CC=N2)O.Cl	MEDWIGMHHZRIOP-UHFFFAOYSA-N	Yes	NA	251.083	0
6918082	Mildronate dihydrate			C6H18N2O4	C[N+](C)(C)NCCC(=O)[O-].O.O	JFWLFLLRLZSBRA-UHFFFAOYSA-N	Yes	NA	182.127	0
86575555	schizonepetin			C10H14O3	CC1CCC2=C(C(=O)OC2(C1)O)C	LBNWZGLSMCTAQB-LHLIQPBNSA-N	No	1.1	182.094	0
91885418	transpDMA			C24H25NO2	CN(C)C1=CC=C(C=C1)C2OC(CC(O2)C3=CC=CC=C3)C4=CC=CC=C4	SJRMPIVJJKXQPC-DHIUTWEWSA-N	No	4.9	359.189	0
25080990	rrrrrrrrr			C54H110N36O10	C(CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N)CN=C(N)N	XUNKPNYCNUKOAU-NSGRGGBDSA-N	No	-15.8	1422.921	0
9869877	Cilobradine			C28H38N2O5	COC1=C(C=C(C=C1)CCN2CCCC(C2)CN3CCC4=CC(=C(C=C4CC3=O)OC)OC)OC	OBUFMJDDZTXJPY-NRFANRHFSA-N	No	4	482.278	0
101517422	1,2-dipalmitoyl-3-chloropropane-1,2-diol			C35H67ClO4	CCCCCCCCCCCCCCCC(=O)C(C(CCl)(C(=O)CCCCCCCCCCCCCCC)O)O	GPRFRHSBHRUUCY-UHFFFAOYSA-N	No	13.5	586.473	0
64796	553-03-7			C9H9NO	C1CC(=O)NC2=CC=CC=C21	TZOYXRMEFDYWDQ-UHFFFAOYSA-N	No	1.1	147.068	0
5246756	1-ethylthymine			C7H10N2O2	CCN1C=C(C(=O)NC1=O)C	BKDADTHKLXIORH-UHFFFAOYSA-N	No	-0.1	154.074	0
133065454	Surolan			C97H145Cl4N19O27S	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O.CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O.C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-].OS(=O)(=O)O	NOGHGUYZSVMKST-ZANMTACNSA-N	Yes	NA	2182.904	0
10051937	Gymnemagenin			C30H50O6	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)O)C)C	VKJLHZZPVLQJKG-ABHKXHSUSA-N	No	4	506.361	0
160593	Guanidine Phosphate			CH8N3O4P	C(=N)(N)N.OP(=O)(O)O	CEDDGDWODCGBFQ-UHFFFAOYSA-N	Yes	NA	157.025	0
101134421	Kisspeptin-13			C78H107N21O18	CC(C)CC(C(=O)N1CCCC1C(=NC(CC(=N)O)C(=NC(CC2=CC=C(C=C2)O)C(=NC(CC(=N)O)C(=NC(CC3=CNC4=CC=CC=C43)C(=NC(CC(=N)O)C(=NC(CO)C(=NC(CC5=CC=CC=C5)C(=NCC(=NC(CC(C)C)C(=NC(CCCNC(=N)N)C(=NC(CC6=CC=CC=C6)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)N	JIGIJNKESDREHJ-WOUDKVOTSA-N	No	6.6	1625.81	0
1970	AB-MECA			C18H21N7O4	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC=C(C=C4)N)O)O	LDYMCRRFCMRFKB-UHFFFAOYSA-N	No	-0.4	399.166	0
19463	N,N-Diethylhydroxylamine			C4H11NO	CCN(CC)O	FVCOIAYSJZGECG-UHFFFAOYSA-N	No	0.5	89.084	0
14811	TUNGSTEN TRIOXIDE			O3W	O=[W](=O)=O	ZNOKGRXACCSDPY-UHFFFAOYSA-N	No	NA	231.936	0
25030387	CR665			C36H49N9O4	CCCCC(C(=O)NC(CCCN=C(N)N)C(=O)NCC1=CC=NC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)N	DBOGGOVKHSCMNB-OMRVPHBLSA-N	No	2.1	671.391	0
129821046	methyl epoxyfarnesoate			C16H24O3	CC(=CCCC(=CC(=O)OC)C)CCC=C1COC1	BCYPURUVRSDSRN-UHFFFAOYSA-N	No	3.1	264.173	0
6336690	Gastrocote			CH4AlMgNaO7Si	C(=O)(O)[O-].[OH-].[OH-].[OH-].[O-2].[Na+].[Mg+2].[Al+3].[Si]	LCWAOCHOPBSGMU-UHFFFAOYSA-J	Yes	NA	229.929	0
68916	Epiroprim			C19H23N5O2	CCOC1=CC(=CC(=C1N2C=CC=C2)OCC)CC3=CN=C(N=C3N)N	NMARPFMJVCXSAV-UHFFFAOYSA-N	No	2.9	353.185	0
129723635	dansyl glutathione			C22H28N4O8S2	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O	FFXGOBFBYCOXAJ-HOTGVXAUSA-N	No	0.8	540.135	0
61429	9087-53-0			C21H44O3	CCCCCCCCCCCCCCCCO.CC1CO1.C1CO1	GTABBGRXERZUAH-UHFFFAOYSA-N	Yes	NA	344.329	0
12138989	UNII-050TZ5JKOT			C9H4F15NO	CNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	CERVYTOBGGCMJN-UHFFFAOYSA-N	No	4.7	427.005	0
5325374	497-27-8			C2H2N2O2	C1=NO[N+](=C1)[O-]	KCMCIQNPQUSQKQ-UHFFFAOYSA-N	No	0	86.012	0
12305351	Cycloalliin		HMDB0029417	C6H11NO3S	CC1CS(=O)CC(N1)C(=O)O	JYMHODZXTIGVPA-UHFFFAOYSA-N	No	-3.6	177.046	0
101975	S-Propyl-L-cysteine			C6H13NO2S	CCCSCC(C(=O)O)N	WAAGBMYUYFBZIW-YFKPBYRVSA-N	No	-1.8	163.067	0
87309	3-(propylsulfinyl)-l-alanine			C6H13NO3S	CCCS(=O)CC(C(=O)O)N	JZKMSAGUCSIIAH-ITZCMCNPSA-N	No	-3.4	179.062	0
122530511	SCHEMBL18065416			C13H22NO3PS	CCOP(=O)(NC(C)C)OC1=C(C=CC(=C1)C)SC	PVEQFGSFHGIPOO-UHFFFAOYSA-N	No	3.1	303.106	0
101616	lobeline	"C07475;D02364"		C22H27NO2	CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O	MXYUKLILVYORSK-HBMCJLEFSA-N	No	3.8	337.204	0
11502996	Ceralifimod			C27H33NO4	CCCC1=CC(=C(C=C1)COC2=CC3=C(C=C2)C(=C(CC3)CN4CC(C4)C(=O)O)C)OC	QDDQIPUKAXBMBX-UHFFFAOYSA-N	No	2.1	435.241	0
67467499	TMAMQ			C18H18N2O6	COC1=CC(=CN=NC=C2C=C(C(=O)C(=C2)OC)OC)C=C(C1=O)OC	RWUDEKRSLZCEOM-UHFFFAOYSA-N	No	2.3	358.116	0
44123781	KU-32			C20H25NO8	CC1=C(C=CC2=C1OC(=O)C(=C2)NC(=O)C)OC3C(C(C(C(O3)(C)C)OC)O)O	KJAWXHNSLFJNTM-BUIAKZPTSA-N	No	0.7	407.158	0
199406	BRN 0107669			C6H11NS	CC1=NC(CS1)(C)C	RHYWBMKYLKNBET-UHFFFAOYSA-N	No	0.9	129.061	0
16186582	tert-Butyldiphenylsilyl			C76H92N27O34P5Si	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)OP(=O)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O	DVFXLNFDWATPMW-IWOKLKJTSA-N	No	NA	2109.476	0
735755	3,4,5-TRIMETHOXYCINNAMIC ACID		"HMDB0002511;HMDB0124869"	C12H14O5	COC1=CC(=CC(=C1OC)OC)C=CC(=O)O	YTFVRYKNXDADBI-SNAWJCMRSA-N	No	1.4	238.084	0
146047	Methyl 3,4,5-trimethoxycinnamate			C13H16O5	COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC	KLXHCGFNNUQTEY-UHFFFAOYSA-N	No	2.1	252.1	0
6918261	RU 58668			C34H43F5O5S	CC12CC(C3C(C1CCC2O)CCC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OCCCCCS(=O)(=O)CCCC(C(F)(F)F)(F)F	SDCUWFRXMLQNCS-LFAPAAFUSA-N	No	8	658.275	0
9800472	BO-653			C26H44O2	CCCCCC1(CC2=C(O1)C=C(C(=C2C(C)(C)C)O)C(C)(C)C)CCCCC	AGURKSYKTJQPNA-UHFFFAOYSA-N	No	9.5	388.334	0
9955116	Banoxantrone			C22H28N4O6	C[N+](C)(CCNC1=C2C(=C(C=C1)NCC[N+](C)(C)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O)[O-]	YZBAXVICWUUHGG-UHFFFAOYSA-N	No	3.3	444.201	0
102469382	Ferulsinaic acid			C24H30O5	CC1CC(C(C1COC2=CC3=C(C=C2)C=CC(=O)O3)(C)CCC(=O)O)C=C(C)C	OFSGQKZUVVKFEX-XXDRUXBBSA-N	No	5.5	398.209	0
57519544	Wnt-C59			C25H21N3O	CC1=NC=CC(=C1)C2=CC=C(C=C2)CC(=O)NC3=CC=C(C=C3)C4=CN=CC=C4	KHZOJCQBHJUJFY-UHFFFAOYSA-N	No	4.2	379.168	0
53378770	trisuccinimidyl citrate			C18H17N3O13	C1CC(=O)N(C1=O)OC(=O)CC(CC(=O)ON2C(=O)CCC2=O)(C(=O)ON3C(=O)CCC3=O)O	QMIHEVHZZOEHCB-UHFFFAOYSA-N	No	-3.7	483.076	0
135424310	3-Hydroxy Anagrelide		HMDB0060793	C10H7Cl2N3O2	C1C2=C(C=CC(=C2Cl)Cl)N=C3N1C(C(=O)N3)O	KAXTUTDKZVOONF-UHFFFAOYSA-N	No	1	270.992	0
6446435	Ro 60-0175 fumarate			C15H16ClFN2O4	CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N.C(=CC(=O)O)C(=O)O	CEPHEXXZGQBXGT-XZTIXWOLSA-N	Yes	NA	342.078	0
911	N-Formyl-DL-methionine			C6H11NO3S	CSCCC(C(=O)O)NC=O	PYUSHNKNPOHWEZ-UHFFFAOYSA-N	No	0.2	177.046	0
5284054	Petromyzonol	C16258		C24H42O4	CC(CCCO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	BMSROUVLRAQRBY-JLIFGLSWSA-N	No	3.8	394.308	0
5200193	Petromyzonol sulfate	C16259		C24H42O7S	CC(CCCOS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	BKZKSSHAWFCVDU-JLIFGLSWSA-N	No	3.4	474.265	0
152109	Mannobiose	C20861		C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-KWCWEWCRSA-N	No	-4.7	342.116	0
589730	4743-58-2			C10H8O4	C1=CC=C2C(=C1)C(OC2=O)CC(=O)O	FJWKEFBYCZSVNZ-UHFFFAOYSA-N	No	0.5	192.042	0
150877	Methylenecyclopropylacetic acid			C6H8O2	C=C(C1CC1)C(=O)O	QDJSZVRLBGARTP-UHFFFAOYSA-N	No	1.3	112.052	0
10571940	ZEYLENONE			C21H18O7	C1=CC=C(C=C1)C(=O)OCC2(C(C(C=CC2=O)OC(=O)C3=CC=CC=C3)O)O	UUNZIGRBVXAOSR-PLMTUMEDSA-N	No	1.9	382.105	0
82929	Iron telluride			FeTe	[Fe]=[Te]	IKHZKATVXPFKTI-UHFFFAOYSA-N	No	NA	185.841	0
70713	2-Methyl-2-oxazoline			C4H7NO	CC1=NCCO1	GUXJXWKCUUWCLX-UHFFFAOYSA-N	No	-0.2	85.053	0
8143	Octylamine	C01740		C8H19N	CCCCCCCCN	IOQPZZOEVPZRBK-UHFFFAOYSA-N	No	3.1	129.152	0
2761558	(r)-3-amino-4-methylpentanoic acid	C02486		C6H13NO2	CC(C)C(CC(=O)O)N	GLUJNGJDHCTUJY-RXMQYKEDSA-N	No	-2.1	131.095	0
5942	Norspermidine	C03375	HMDB0011634	C6H17N3	C(CN)CNCCCN	OTBHHUPVCYLGQO-UHFFFAOYSA-N	No	-1.4	131.142	0
978	4-aminobenzoic acid	"C00568;D02456"	HMDB0001392	C7H7NO2	C1=CC(=CC=C1C(=O)O)N	ALYNCZNDIQEVRV-UHFFFAOYSA-N	No	0.8	137.048	0
1000	2-Amino-1-phenylethanol	C02735	HMDB0001065	C8H11NO	C1=CC=C(C=C1)C(CN)O	ULSIYEODSMZIPX-UHFFFAOYSA-N	No	0.1	137.084	0
79038	Tropinone	C00783		C8H13NO	CN1C2CCC1CC(=O)C2	QQXLDOJGLXJCSE-UHFFFAOYSA-N	No	0.3	139.1	0
165271	L-histidinol	C00860	HMDB0003431	C6H11N3O	C1=C(NC=N1)CC(CO)N	ZQISRDCJNBUVMM-YFKPBYRVSA-N	No	-1.2	141.09	0
439605	L-Lysinamide	C01930		C6H15N3O	C(CCN)CC(C(=O)N)N	HKXLAGBDJVHRQG-YFKPBYRVSA-N	No	-1.4	145.122	0
5565	TRIETHYLENETETRAMINE	C07166		C6H18N4	C(CNCCNCCN)N	VILCJCGEZXAXTO-UHFFFAOYSA-N	No	-2.5	146.153	0
135398661	3-methyladenine	C00913	HMDB0011600	C6H7N5	CN1C=NC(=N)C2=C1N=CN2	ZPBYVFQJHWLTFB-UHFFFAOYSA-N	No	-0.2	149.07	0
67955	N-methyl-7H-purin-6-amine	C08434	HMDB0002099	C6H7N5	CNC1=NC=NC2=C1NC=N2	CKOMXBHMKXXTNW-UHFFFAOYSA-N	No	0.6	149.07	0
2130	amantadine	"C06818;D07441"	HMDB0015051	C10H17N	C1C2CC3CC1CC(C2)(C3)N	DKNWSYNQZKUICI-UHFFFAOYSA-N	No	2.4	151.136	0
4649	4-Aminosalicylic acid	"C02518;D00162"	HMDB0014378	C7H7NO3	C1=CC(=C(C=C1N)O)C(=O)O	WUBBRNOQWQTFEX-UHFFFAOYSA-N	No	1.3	153.043	0
69602	N-Acetylhistamine	C05135	HMDB0013253	C7H11N3O	CC(=O)NCCC1=CN=CN1	XJWPISBUKWZALE-UHFFFAOYSA-N	No	-0.4	153.09	0
203443	2-Deoxystreptamine	C02627		C6H14N2O3	C1C(C(C(C(C1N)O)O)O)N	DTFAJAKTSMLKAT-KFJBKXNJSA-N	No	-3.2	162.1	0
89594	nicotine	"C00745;D03365"	HMDB0001934	C10H14N2	CN1CCCC1C2=CN=CC=C2	SNICXCGAKADSCV-JTQLQIEISA-N	No	1.2	162.116	0
145692	S-Methyl-L-methionine	C03172		C6H14NO2S+	C[S+](C)CCC(C(=O)O)N	YDBYJHTYSHBBAU-YFKPBYRVSA-O	No	-3	164.075	1
76292	3-Methylguanine	C02230	HMDB0001566	C6H7N5O	CN1C2=C(C(=O)N=C1N)NC=N2	XHBSBNYEHDQRCP-UHFFFAOYSA-N	No	-0.9	165.065	0
68340	Taurocyamine	C01959	HMDB0003584	C3H9N3O3S	C(CS(=O)(=O)O)N=C(N)N	JKLRIMRKZBSSED-UHFFFAOYSA-N	No	-2.4	167.036	0
1669	4-(2-Aminoethyl)-2-methoxyphenol	C05587	HMDB0000022	C9H13NO2	COC1=C(C=CC(=C1)CCN)O	DIVQKHQLANKJQO-UHFFFAOYSA-N	No	0.2	167.095	0
7172	Synephrine	"C04548;D07148"	HMDB0004826	C9H13NO2	CNCC(C1=CC=C(C=C1)O)O	YRCWQPVGYLYSOX-UHFFFAOYSA-N	No	-0.6	167.095	0
6890	Gramine	C08304	HMDB0035762	C11H14N2	CN(C)CC1=CNC2=CC=CC=C21	OCDGBSUVYYVKQZ-UHFFFAOYSA-N	No	1.8	174.116	0
6088	61-49-4	C06213	HMDB0004370	C11H14N2	CNCCC1=CNC2=CC=CC=C21	NCIKQJBVUNUXLW-UHFFFAOYSA-N	No	2.1	174.116	0
89034	L-Methionine sulfoximine	C03510		C5H12N2O3S	CS(=N)(=O)CCC(C(=O)O)N	SXTAYKAGBXMACB-DPVSGNNYSA-N	No	-1.8	180.057	0
5281404	Harman	C09209	HMDB0035196	C12H10N2	CC1=NC=CC2=C1NC3=CC=CC=C23	PSFDQSOCUJVVGF-UHFFFAOYSA-N	No	3.6	182.084	0
440274	24940-57-6	C04259		C8H13N3O2	CN(C)C(CC1=CN=CN1)C(=O)O	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	No	-2.3	183.101	0
496	N1-Acetylspermidine	C00612	HMDB0001276	C9H21N3O	CC(=O)NCCCNCCCCN	MQTAVJHICJWXBR-UHFFFAOYSA-N	No	-0.8	187.168	0
73563	D-Glucosaminic acid	C03752		C6H13NO6	C(C(C(C(C(C(=O)O)N)O)O)O)O	UFYKDFXCZBTLOO-TXICZTDVSA-N	No	-5.9	195.074	0
439495	Arg-OEt	C01404		C8H18N4O2	CCOC(=O)C(CCCN=C(N)N)N	AKGWUHIOEVNNPC-LURJTMIESA-N	No	-1.2	202.143	0
440638	beta-Alanyl-L-lysine	C05341	HMDB0060442	C9H19N3O3	C(CCN)CC(C(=O)O)NC(=O)CCN	PLDCWKCPEXNWJH-ZETCQYMHSA-N	No	-5.5	217.143	0
1832	N,N-Dimethyl-5-methoxytryptamine	C08309	HMDB0002004	C13H18N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)OC	ZSTKHSQDNIGFLM-UHFFFAOYSA-N	No	1.5	218.142	0
449093	trans-Zeatin	C00371	HMDB0012204	C10H13N5O	CC(=CCNC1=NC=NC2=C1NC=N2)CO	UZKQTCBAMSWPJD-FARCUNLSSA-N	No	0.7	219.112	0
439454	2-acetamido-2-deoxy-beta-D-glucopyranosylamine	C01239	HMDB0001104	C8H16N2O5	CC(=O)NC1C(C(C(OC1N)CO)O)O	MCGXOCXFFNKASF-FMDGEEDCSA-N	No	-2	220.106	0
440055	5-Methyl-2'-deoxycytidine	C03592		C10H15N3O4	CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O	LUCHPKXVUGJYGU-XLPZGREQSA-N	No	-1.4	241.106	0
440237	N2-(1-Carboxyethyl)-L-arginine	C04137		C9H18N4O4	CC(C(=O)O)NC(CCCN=C(N)N)C(=O)O	IMXSCCDUAFEIOE-GDVGLLTNSA-N	No	-3.7	246.133	0
1053	pyridoxamine phosphate	C00647	HMDB0001555	C8H13N2O5P	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O	ZMJGSOSNSPKHNH-UHFFFAOYSA-N	No	-4.4	248.056	0
123938	gamma-glutamylcysteine	C00669	HMDB0001049	C8H14N2O5S	C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N	RITKHVBHSGLULN-WHFBIAKZSA-N	No	-3.8	250.062	0
439182	5'-deoxyadenosine	C05198	HMDB0001983	C10H13N5O3	CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	XGYIMTFOTBMPFP-KQYNXXCUSA-N	No	-0.6	251.102	0
68368	Nebularine	"C01736;C15586"		C10H12N4O4	C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O	MRWXACSTFXYYMV-FDDDBJFASA-N	No	-0.7	252.086	0
135398602	7,8-Dihydroneopterin	C04874		C9H13N5O4	C1C(=NC2=C(N1)N=C(NC2=O)N)C(C(CO)O)O	YQIFAMYNGGOTFB-XINAWCOVSA-N	No	-3.3	255.097	0
168948	N6-Methyl-2'-deoxyadenosine	C03795		C11H15N5O3	CNC1=NC=NC2=C1N=CN2C3CC(C(O3)CO)O	DYSDOYRQWBDGQQ-XLPZGREQSA-N	No	-0.2	265.117	0
439500	Glu-glu	C01425	HMDB0028818	C10H16N2O7	C(CC(=O)O)C(C(=O)NC(CCC(=O)O)C(=O)O)N	KOSRFJWDECSPRO-WDSKDSINSA-N	No	-5.1	276.096	0
439543	Bz-Arg-OEt	C01670		C15H22N4O3	CCOC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1	YQDHCCVUYCIGSW-GFCCVEGCSA-N	No	0.7	306.169	0
439744	3-Iodo-L-tyrosine	C02515	HMDB0000021	C9H10INO3	C1=CC(=C(C=C1CC(C(=O)O)N)I)O	UQTZMGFTRHFAAM-ZETCQYMHSA-N	No	-1.1	306.971	0
65110	AICA ribonucleotide	C04677	HMDB0001517	C9H15N4O8P	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N	NOTGFIUVDGNKRI-UUOKFMHZSA-N	No	-3.8	338.063	0
72301	tetrahydropalmatine	C02890		C21H25NO4	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC	AEQDJSLRWYMAQI-KRWDZBQOSA-N	No	3.2	355.178	0
638678	protirelin	"C03958;D00176"	HMDB0060080	C16H22N6O4	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N	XNSAINXGIQZQOO-SRVKXCTJSA-N	No	-2.5	362.17	0
440018	S-D-lactoylglutathione	C03451	HMDB0001066	C13H21N3O8S	CC(C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	VDYDCVUWILIYQF-CSMHCCOUSA-N	No	-4.6	379.105	0
9305	3,5-Diiodo-L-tyrosine	C01060	HMDB0003474	C9H9I2NO3	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N	NYPYHUZRZVSYKL-ZETCQYMHSA-N	No	-0.5	432.867	0
135398561	Levomefolic acid	"C00440;D09353"		C20H25N7O6	CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	ZNOVTXRBGFNYRX-STQMWFEESA-N	No	-0.5	459.187	0
73561	3-Amino-1,2-propanediol			C3H9NO2	C(C(CO)O)N	KQIGMPWTAHJUMN-UHFFFAOYSA-N	No	-2	91.063	0
94309	2-Methylserine			C4H9NO3	CC(CO)(C(=O)O)N	CDUUKBXTEOFITR-UHFFFAOYSA-N	No	-3.9	119.058	0
7250	2,4-Dimethylaniline	C11003		C8H11N	CC1=CC(=C(C=C1)N)C	CZZZABOKJQXEBO-UHFFFAOYSA-N	No	1.7	121.089	0
78	3-Chloroalanine			C3H6ClNO2	C(C(C(=O)O)N)Cl	ASBJGPTTYPEMLP-UHFFFAOYSA-N	No	-2.8	123.009	0
193411	3-Amino-4-methylpentanoic acid			C6H13NO2	CC(C)C(CC(=O)O)N	GLUJNGJDHCTUJY-UHFFFAOYSA-N	No	-2.1	131.095	0
13624	2-AMINOBENZIMIDAZOLE	C10901		C7H7N3	C1=CC=C2C(=C1)NC(=N2)N	JWYUFVNJZUSCSM-UHFFFAOYSA-N	No	0.9	133.064	0
776	histidinol			C6H11N3O	C1=C(NC=N1)CC(CO)N	ZQISRDCJNBUVMM-UHFFFAOYSA-N	No	-1.2	141.09	0
11096	9-Methyl-9-azabicyclo[3.3.1]nonan-3-one	C10865	HMDB0034580	C9H15NO	CN1C2CCCC1CC(=O)C2	RHWSKVCZXBAWLZ-UHFFFAOYSA-N	No	0.7	153.115	0
1233	Ibotenic acid	C10600		C5H6N2O4	C1=C(ONC1=O)C(C(=O)O)N	IRJCBFDCFXCWGO-UHFFFAOYSA-N	No	-3.9	158.033	0
11487	Diphenylamine	C11016	HMDB0032562	C12H11N	C1=CC=C(C=C1)NC2=CC=CC=C2	DMBHHRLKUKUOEG-UHFFFAOYSA-N	No	3.5	169.089	0
36149	2-Guanidinobenzimidazole	C10898		C8H9N5	C1=CC=C2C(=C1)NC(=N2)N=C(N)N	JJWCTKUQWXYIIU-UHFFFAOYSA-N	No	0.1	175.086	0
135403800	XANTHOPTERIN			C6H5N5O2	C1=NC2=C(C(=O)NC(=N2)N)NC1=O	VURKRJGMSKJIQX-UHFFFAOYSA-N	No	-2.1	179.044	0
16118	METHIONINE SULFOXIMINE		HMDB0029430	C5H12N2O3S	CS(=N)(=O)CCC(C(=O)O)N	SXTAYKAGBXMACB-UHFFFAOYSA-N	No	-1.8	180.057	0
151446	N-Acetylglucopyranosylamine			C8H15NO6	CC(=O)NC1C(C(C(C(O1)CO)O)O)O	IBONACLSSOLHFU-KEWYIRBNSA-N	No	-1.5	221.09	0
108172	Octopine			C9H18N4O4	CC(C(=O)O)NC(CCCN=C(N)N)C(=O)O	IMXSCCDUAFEIOE-RITPCOANSA-N	No	-3.7	246.133	0
5417	tetrahydropalmatine			C21H25NO4	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC	AEQDJSLRWYMAQI-UHFFFAOYSA-N	No	3.2	355.178	0
119450	S-Lactylglutathione			C13H21N3O8S	CC(C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	VDYDCVUWILIYQF-ALKRTJFJSA-N	No	-4.6	379.105	0
4584009	Leu-leu-tyr			C21H33N3O5	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N	UCNNZELZXFXXJQ-UHFFFAOYSA-N	No	-1.3	407.242	0
439938	2799-16-8	C03194		C3H9NO	CC(CN)O	HXKKHQJGJAFBHI-GSVOUGTGSA-N	No	-1	75.068	0
71080	D-alanine	C00133	HMDB0001310	C3H7NO2	CC(C(=O)O)N	QNAYBMKLOCPYGJ-UWTATZPHSA-N	No	-3	89.048	0
97328	4033-39-0	C03401	HMDB0002006	C3H8N2O2	C(C(C(=O)O)N)N	PECYZEOJVXMISF-REOHCLBHSA-N	No	-4.3	104.059	0
71077	D-serine	C00740	HMDB0003406	C3H7NO3	C(C(C(=O)O)N)O	MTCFGRXMJLQNBG-UWTATZPHSA-N	No	-3.1	105.043	0
8988	D-proline	C00763	HMDB0003411	C5H9NO2	C1CC(NC1)C(=O)O	ONIBWKKTOPOVIA-SCSAIBSYSA-N	No	-2.5	115.063	0
71563	D-Valine	C06417		C5H11NO2	CC(C)C(C(=O)O)N	KZSNJWFQEVHDMF-SCSAIBSYSA-N	No	-2.3	117.079	0
69435	D-threonine	C00820		C4H9NO3	CC(C(C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N	No	-2.9	119.058	0
92851	D-cysteine	C00793	HMDB0003417	C3H7NO2S	C(C(C(=O)O)N)S	XUJNEKJLAYXESH-UWTATZPHSA-N	No	-2.5	121.02	0
76551	D-Isoleucine	C06418		C6H13NO2	CCC(C)C(C(=O)O)N	AGPKZVBTJJNPAG-RFZPGFLSSA-N	No	-1.7	131.095	0
439524	D-LEUCINE	C01570	HMDB0013773	C6H13NO2	CC(C)CC(C(=O)O)N	ROHFNLRQFUQHCH-RXMQYKEDSA-N	No	-1.5	131.095	0
439600	D-Asparagine	C01905	HMDB0033780	C4H8N2O3	C(C(C(=O)O)N)C(=O)N	DCXYFEDJOCDNAF-UWTATZPHSA-N	No	-3.4	132.053	0
71082	D-ornithine	C00515	HMDB0003374	C5H12N2O2	C(CC(C(=O)O)N)CN	AHLPHDHHMVZTML-SCSAIBSYSA-N	No	-4.4	132.09	0
57449	D-Lysine	C00739		C6H14N2O2	C(CCN)CC(C(=O)O)N	KDXKERNSBIXSRK-RXMQYKEDSA-N	No	-3	146.106	0
71083	D-Histidine	C06419		C6H9N3O2	C1=C(NC=N1)CC(C(=O)O)N	HNDVDQJCIGZPNO-RXMQYKEDSA-N	No	-3.2	155.069	0
85	CHEBI:3424	C00487		C7H16NO3+	C[N+](C)(C)CC(CC(=O)O)O	PHIQHXFUZVPYII-UHFFFAOYSA-O	No	-0.8	162.113	1
854067	(-)-Synephrine	C01869	HMDB0062811	C9H13NO2	CNCC(C1=CC=C(C=C1)O)O	YRCWQPVGYLYSOX-VIFPVBQESA-N	No	-0.6	167.095	0
71070	D-Arginine	C00792	HMDB0003416	C6H14N4O2	C(CC(C(=O)O)N)CN=C(N)N	ODKSFYDXXFIFQN-SCSAIBSYSA-N	No	-4.2	174.112	0
24755525	21752-31-8	C03829		C5H12N2O3S	CS(=N)(=O)CCC(C(=O)O)N	SXTAYKAGBXMACB-AQPAIEDISA-N	No	-1.8	180.057	0
71098	D-tyrosine	C06420		C9H11NO3	C1=CC(=CC=C1CC(C(=O)O)N)O	OUYCCCASQSFEME-MRVPVSSYSA-N	No	-2.3	181.074	0
11811	L-3-Hydroxykynurenine	C03227	HMDB0011631	C10H12N2O4	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N	VCKPUUFAIGNJHC-LURJTMIESA-N	No	-2.5	224.08	0
617	DL-Serine	C00716		C3H7NO3	C(C(C(=O)O)N)O	MTCFGRXMJLQNBG-UHFFFAOYSA-N	No	-3.1	105.043	0
738	DL-Glutamine	C00303		C5H10N2O3	C(CC(=O)N)C(C(=O)O)N	ZDXPYRJPNDTMRX-UHFFFAOYSA-N	No	-3.1	146.069	0
773	DL-HISTIDINE	C00768		C6H9N3O2	C1=C(NC=N1)CC(C(=O)O)N	HNDVDQJCIGZPNO-UHFFFAOYSA-N	No	-3.2	155.069	0
439713	(R)-(-)-allantoin	C02348		C4H6N4O3	C1(C(=O)NC(=O)N1)NC(=O)N	POJWUDADGALRAB-PVQJCKRUSA-N	No	-2.2	158.044	0
1148	DL-Tryptophan	C00806	HMDB0030396	C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N	QIVBCDIJIAJPQS-UHFFFAOYSA-N	No	-1.1	204.09	0
104745	propanoate			C3H5O2-	CCC(=O)[O-]	XBDQKXXYIPTUBI-UHFFFAOYSA-M	No	0.9	73.029	-1
439350	D-Lactaldehyde	C00937	HMDB0006458	C3H6O2	CC(C=O)O	BSABBBMNWQWLLU-GSVOUGTGSA-N	No	-0.5	74.037	0
9543142	3-oxopropanoate			C3H3O3-	C(C=O)C(=O)[O-]	OAKURXIZZOAYBC-UHFFFAOYSA-M	No	0.1	87.008	-1
79014	D-glyceraldehyde	C00577		C3H6O3	C(C(C=O)O)O	MNQZXJOMYWMBOU-VKHMYHEASA-N	No	-1.6	90.032	0
5462303	(S)-Methylmalonate semialdehyde	C06002	HMDB0002217	C4H6O3	CC(C=O)C(=O)O	VOKUMXABRRXHAR-VKHMYHEASA-N	No	0	102.032	0
150841	Imidazole-4-acetaldehyde	C05130	HMDB0003905	C5H6N2O	C1=C(NC=N1)CC=O	MQSRGWNVEZRLDK-UHFFFAOYSA-N	No	-0.5	110.048	0
440046	1-Pyrroline-2-carboxylic acid	C03564	HMDB0006875	C5H7NO2	C1CC(=NC1)C(=O)O	RHTAIKJZSXNELN-UHFFFAOYSA-N	No	-0.4	113.048	0
66412	2-Ethyl-2-oxazoline			C5H9NO	CCC1=NCCO1	NYEZZYQZRQDLEH-UHFFFAOYSA-N	No	0.3	99.068	0
12209630	2-n-Butyl-2-oxazoline			C7H13NO	CCCCC1=NCCO1	VERUITIRUQLVOC-UHFFFAOYSA-N	No	1.2	127.1	0
129638177	orcolon			C7H8O4	CC1=C(C(C(=O)C(=C1)O)O)O	CGLQAGSJBIAHLO-UHFFFAOYSA-N	No	-0.4	156.042	0
9848439	CHEMBL222540			C31H54O4	CC12CCCC(=CC=C3CC(CC(C3)O)O)C1CCC2C(CCCC(C)(C)O)CCCC(C)(C)O	LKQDWHZSESKMAZ-CBPFKHKGSA-N	No	5.8	490.402	0
153845	Curcumenone	C17492		C15H22O2	CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C	HUZJLWLCLJEXEL-NFAWXSAZSA-N	No	2.4	234.162	0
11342965	LASONOLIDE A			C41H60O9	CC1C(CC2CC=CC=CC(=O)OC3CC(C=CCC=CC(=CC1O2)C)OC(C3(C)CO)CC=CCC(C(=O)OCC(=C)CCC(C)C)O)O	XYYABYHBQHRGAT-ZUFIHRSYSA-N	No	7.6	696.424	0
42607331	N-Arachidonoyl Taurine			C22H37NO4S	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCS(=O)(=O)O	YUNYSWCRLRYOPO-DOFZRALJSA-N	No	4.9	411.244	0
17905	Octadecanethiol			C18H38S	CCCCCCCCCCCCCCCCCCS	QJAOYSPHSNGHNC-UHFFFAOYSA-N	No	9.4	286.269	0
129762322	dodecylrhodamine			C12H25Rh-	CCCCCCCCCCC[CH2-].[Rh]	UVZSOLUIDVJTRY-UHFFFAOYSA-N	Yes	NA	272.101	-1
10219885	Plastoquinone-1	"C02061;C16694"		C13H16O2	CC1=C(C(=O)C(=CC1=O)CC=C(C)C)C	VBFJJMPOYIKNHB-UHFFFAOYSA-N	No	3.4	204.115	0
5178220	Rhodamine 19			C26H27N2O3+	CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)O)C)C	ZTKQHJHANLVEBM-UHFFFAOYSA-O	No	4.4	415.202	1
16202215	Eriocalyxin B			C20H24O5	CC1(C=CC(=O)C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)C	RTIKCEKESDRWAE-UJVKWQRCSA-N	No	1.1	344.162	0
3025823	dodecyl 2-(dimethylamino)propanoate			C17H35NO2	CCCCCCCCCCCCOC(=O)C(C)N(C)C	HSMMSDWNEJLVRY-UHFFFAOYSA-N	No	6.2	285.267	0
9549073	Transkarbam 12			C37H74N2O6	CCCCCCCCCCCCOC(=O)CCCCCN.CCCCCCCCCCCCOC(=O)CCCCCNC(=O)O	WAKSYWSFPNDJLP-UHFFFAOYSA-N	Yes	NA	642.555	0
11040642	amino alanine			C3H8N2O2	CC(C(=O)O)NN	LOVUSASSMLUWRR-REOHCLBHSA-N	No	-3.2	104.059	0
16094766	GP 2A			C24H23Cl2N3O	CC1=CC2=C(C=C1)C3=C(C2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NC5CCCCC5	SPEFJYZGXZENAF-UHFFFAOYSA-N	No	6.6	439.122	0
16756780	ENDIANDRIN A			C20H24O4	CC1C(C(C1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C	QDBUCXMBHJMGCN-HIGYNYDNSA-N	No	4.3	328.167	0
5491630	UNII-5MZB5M8D8L			C22H20O13	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	VVZWHOMBDMMRSC-NTKSAMNMSA-N	No	0.9	492.09	0
105048	Glyphosate-trimesium			C6H16NO5PS	C[S+](C)C.C(C(=O)[O-])NCP(=O)(O)O	RUCAXVJJQQJZGU-UHFFFAOYSA-M	Yes	NA	245.049	0
9554281	D-Cyclophosphamide			C7H15Cl2N2O2P	C1CNP(=O)(OC1)N(CCCl)CCCl	CMSMOCZEIVJLDB-AWEZNQCLSA-N	No	0.6	260.025	0
24721356	VANCOMYCIN HYDROCHLORIDE			C66H76Cl3N9O24	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl	LCTORFDMHNKUSG-DOUUZMDISA-N	Yes	NA	1483.407	0
121487976	7-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid			C36H42N4O4	CCC1=C(C(=NN1C)CC)C2=CC=CC3=C2N(C(=C3CCCOC4=CC=CC5=CC=CC=C54)C(=O)O)CCN6CCOCC6	NXAYYSHEARRBLR-UHFFFAOYSA-N	No	4.3	594.321	0
14032967	luteolin-7-O-gentiobioside			C27H30O16	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O	LDTDRTSKWGQBAA-IPOZFMEPSA-N	No	-1.6	610.153	0
16658	1-Aminopiperidine			C5H12N2	C1CCN(CC1)N	LWMPFIOTEAXAGV-UHFFFAOYSA-N	No	-0.3	100.1	0
445686	1H-Benzo[d]imidazole-2-carboxamide			C8H7N3O	C1=CC=C2C(=C1)NC(=N2)C(=O)N	XIZCDQOKKYYCRH-UHFFFAOYSA-N	No	0.5	161.059	0
11669430	N-Deshydroxyethyl Dasatinib			C20H22ClN7OS	CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCNCC4)C	DOBZFFWLHXORTB-UHFFFAOYSA-N	No	3.8	443.13	0
259218	5-Methoxycanthin-6-one		HMDB0030227	C15H10N2O2	COC1=CC2=NC=CC3=C2N(C1=O)C4=CC=CC=C34	TXEFUSAHPIYZHD-UHFFFAOYSA-N	No	2.6	250.074	0
11957640	(-)-3-Methoxynaltrexone hydrochloride			C21H26ClNO4	COC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)O)C=C1.Cl	BWFKBOSEDNYSHX-LUGHZJQXSA-N	Yes	NA	391.155	0
117779	Methyl lysinate			C7H16N2O2	COC(=O)C(CCCCN)N	KPNBUPJZFJCCIQ-LURJTMIESA-N	No	-0.6	160.121	0
23624298	CHEMBL599326			C22H18F2N4O3	C1CC1COC2=C(C=CC(=C2)C3=CC=NC4=CC(=NN34)C5=C[N+](=CC=C5)[O-])OC(F)F	WEZKAVBVBABLRE-UHFFFAOYSA-N	No	3.2	424.135	0
31222	1,2-DIPHENYLHYDRAZINE			C12H12N2	C1=CC=C(C=C1)NNC2=CC=CC=C2	YBQZXXMEJHZYMB-UHFFFAOYSA-N	No	2.9	184.1	0
441772	Pelargonin	C08725		C27H31O15+	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	SLCKJKWFULXZBD-ZOTFFYTFSA-O	No	NA	595.166	1
441741	JESACONITINE	C08692		C35H49NO12	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	MGTJNQWIXFSPLC-HQARQGIISA-N	No	0.2	675.325	0
263626	4145-93-1			C6H11NS	CC1C(SC(=N1)C)C	CIEKNJJOENYFQL-UHFFFAOYSA-N	No	1.2	129.061	0
16724	2244-16-8	C11383	"HMDB0004487;HMDB0035089;HMDB0061788"	C10H14O	CC1=CCC(CC1=O)C(=C)C	ULDHMXUKGWMISQ-VIFPVBQESA-N	No	2.4	150.104	0
248488	1,9-Nonanedithiol		HMDB0031710	C9H20S2	C(CCCCS)CCCCS	GJRCLMJHPWCJEI-UHFFFAOYSA-N	No	3.9	192.101	0
44475103	UNII-0KC57I4UNB			C12H20N2O8Pt	C1CC(C1)(C(=O)O)C(=O)O.C1CC(C1)(C(=O)[O-])C(=O)[O-].N.N.[Pt+2]	IIJQICKYWPGJDT-UHFFFAOYSA-L	Yes	NA	515.087	0
5311203	L-655,708			C18H19N3O4	CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC	YKYOQIXTECBVBB-AWEZNQCLSA-N	No	1.8	341.138	0
17131	7-Methylcoumarin			C10H8O2	CC1=CC2=C(C=C1)C=CC(=O)O2	DLHXRDUXNVEIEY-UHFFFAOYSA-N	No	1.8	160.052	0
21801	Butyl titanate			C16H36O4Ti	CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Ti+4]	YHWCPXVTRSHPNY-UHFFFAOYSA-N	Yes	NA	340.209	0
16133835	Melanotan I			C78H111N21O19	CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C	UAHFGYDRQSXQEB-PWPYQVNISA-N	No	-3.5	1645.837	0
23657554	GIAGFK(GalO)GEQGPKGET			C70H112N18O28	CCC(C)C(C(=O)NC(C)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(CN)OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)N3CCCC3C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)CN	KHJYKJGDCZJYGX-ZOHMYHBWSA-N	No	-15.7	1652.789	0
6603853	(S)-Fexofenadine			C32H39NO4	CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O	RWTNPBWLLIMQHL-LJAQVGFWSA-N	No	3	501.288	0
129669607	glutamate nitrogen			C15H21N5O12	C1CC(=O)ON(OC(=O)C1N)OC(=O)CCC(C(=O)ON2OC(=O)CCC(C(=O)O2)N)N	YCMXICSCNVMWSY-XHNCKOQMSA-N	No	-1.4	463.119	0
28495	DIBOA	C15770	HMDB0033733	C8H7NO4	C1=CC=C2C(=C1)N(C(=O)C(O2)O)O	COVOPZQGJGUPEY-UHFFFAOYSA-N	No	0	181.038	0
72348	Myristoyl-Gly-OH		HMDB0013250	C16H31NO3	CCCCCCCCCCCCCC(=O)NCC(=O)O	DYUGTPXLDJQBRB-UHFFFAOYSA-N	No	5.4	285.23	0
65573	Fenpipramide			C21H26N2O	C1CCN(CC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N	UETXPGADPCBQFT-UHFFFAOYSA-N	No	3.5	322.205	0
129837315	o-(pentafluorobenzyloxycarbonyl)-2,3,4,5-tetrafluorobenzoyl chloride			C15H4ClF9O3	C1=C(C(=C(C(C1C(=O)Cl)(C(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F)F)F)F)F	FJRUTVYWMGHETO-UHFFFAOYSA-N	No	3.7	437.971	0
89154873	acetaminophen ethanol			C10H15NO3	CCO.CC(=O)NC1=CC=C(C=C1)O	WNOMZCPCCGEMEB-UHFFFAOYSA-N	Yes	NA	197.105	0
461195	PD-146626			C12H11NO2S2	COC1=CC2=C(C=C1)SC3=C2SCCNC3=O	KGMSYXGSYGEHIS-UHFFFAOYSA-N	No	2.8	265.023	0
9938840	terutroban			C20H22ClNO4S	CC1=C(C2=C(CC(CC2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1)CCC(=O)O	HWEOXFSBSQIWSY-MRXNPFEDSA-N	No	4.1	407.096	0
122206475	Cyclopamine A			C26H39NO2	CC1CC2C(CC3(O2)CCC4C5CC=C6CC(CCC6(C5C7C4C37C)C)O)NC1	YPQAGIVYCPHWSB-MZCLSDLFSA-N	No	3.9	397.298	0
73946489	CD-99			C28H46O3	CC1CC(=CC=C2CC(CC(C2=C)O)O)C3CCC(C3(C1)C)C(C)CCCC(C)(C)O	GMCFTLFWJXHIDN-FPZKHHAKSA-N	No	5.3	430.345	0
3085267	63547-24-0		HMDB0061039	C15H14O3S	C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O	QARQPIWTMBRJFX-UHFFFAOYSA-N	No	2.4	274.066	0
11954971	L-655			C7H14N2O2S2	C(CS)C(=O)NCC(=O)NCCS	APOWVUDSLOCFKA-UHFFFAOYSA-N	No	-0.6	222.05	0
598975	3-Pyridyl ether			C10H8N2O	C1=CC(=CN=C1)OC2=CN=CC=C2	VZUJTDYSGISPLP-UHFFFAOYSA-N	No	1.3	172.064	0
5496659	Otamixaban			C25H26N4O4	CC(C(CC1=CC=CC(=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]	PFGVNLZDWRZPJW-OPAMFIHVSA-N	No	2	446.195	0
10374453	Na2N2O3			N2Na2O3	N(=O)N([O-])[O-].[Na+].[Na+]	MOTMGLITKDYJPL-UHFFFAOYSA-N	Yes	NA	121.97	0
11455973	851627-62-8			C14H20BrN4O12PS	CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCCOP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]	GZSOKPMDWVRVMG-UHFFFAOYSA-N	No	-0.6	577.972	0
9848786	2-((2-Bromoethyl)(2-((2-hydroxyethyl)carbamoyl)-4,6-dinitrophenyl)amino)ethyl methanesulfonate			C14H19BrN4O9S	CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCCO)[N+](=O)[O-])[N+](=O)[O-]	AZICEEZSDKZDHX-UHFFFAOYSA-N	No	0.5	498.006	0
101491548	PR-104G			C20H29BrN4O13S	CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCCC2C(C(C(C(O2)C(=O)O)O)O)O)NO)[N+](=O)[O-]	YWEAOMFDQUHDDK-JFMONLCZSA-N	No	-0.8	644.064	0
11954399	SCHEMBL17192833			C14H21BrN4O8S	CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCCO)NO)[N+](=O)[O-]	GGQLBTNLBIONTJ-UHFFFAOYSA-N	No	0.1	484.026	0
44596198	SCHEMBL17192832			C14H21BrN4O7S	CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCCO)N)[N+](=O)[O-]	YQQYPWGYGLCPBO-UHFFFAOYSA-N	No	0	468.031	0
128913	FBPO			C11H6O3	C1=COC2=CC3=C(C=C21)C(=O)C=CO3	QBCCGEPNFFWJOU-UHFFFAOYSA-N	No	1.9	186.032	0
9963056	Bedoradrine sulfate	D06562		C48H66N4O14S	CN(C)C(=O)COC1=CC2=C(CCC(C2)NCC(C3=CC(=C(C=C3)O)CCO)O)C=C1.CN(C)C(=O)COC1=CC2=C(CCC(C2)NCC(C3=CC(=C(C=C3)O)CCO)O)C=C1.OS(=O)(=O)O	VPCOODFYDJWLHD-YMZXMBPUSA-N	Yes	NA	954.43	0
9963057	Bedoradrine			C24H32N2O5	CN(C)C(=O)COC1=CC2=C(CCC(C2)NCC(C3=CC(=C(C=C3)O)CCO)O)C=C1	OANCEOSLKSTLTA-REWPJTCUSA-N	No	1.8	428.231	0
80006	2,2'-Bifuran			C8H6O2	C1=COC(=C1)C2=CC=CO2	UDHZFLBMZZVHRA-UHFFFAOYSA-N	No	1.7	134.037	0
80792	Carvacryl acetate		HMDB0035447	C12H16O2	CC1=C(C=C(C=C1)C(C)C)OC(=O)C	OXZSUQJHKQOGOK-UHFFFAOYSA-N	No	3	192.115	0
431000	Physalin B		HMDB0030128	C28H30O9	CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	HVTFEHJSUSPQBK-UHFFFAOYSA-N	No	0.8	510.189	0
3013138	69230-87-1			C5H10N2S2	C1CCN(C1)NC(=S)S	BHMARGUMXFEJHW-UHFFFAOYSA-N	No	1.4	162.029	0
9839816	UNII-QG2TQ56MD1			C15H20ClNO4	C1=CC(=C(C=C1Cl)C(=O)NCCCCCCCC(=O)O)O	XRTHAPZDZPADIL-UHFFFAOYSA-N	No	3.7	313.108	0
11957682	Cortexolone maleate			C31H40N4O7S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OC.C(=CC(=O)O)C(=O)O	NMWGXMJVHMDGSA-BTJKTKAUSA-N	Yes	NA	612.262	0
11296282	DG-041			C23H15Cl4FN2O3S2	CC1=CN(C2=C(C=C(C=C12)F)C=CC(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)CC4=C(C=C(C=C4)Cl)Cl	BFBTVZNKWXWKNZ-HWKANZROSA-N	No	7.8	591.923	0
93103	26819-07-8			C10H13NO	CCNC(=O)C1=CC(=CC=C1)C	FPINATACRXASTP-UHFFFAOYSA-N	No	2.5	163.1	0
17810455	2,2-Dihydroxy-4-Methoxybenzophenone			C14H14O4	COC1=CC(C(C=C1)C(=O)C2=CC=CC=C2)(O)O	AQSGIPQBQYCRLQ-UHFFFAOYSA-N	No	1.6	246.089	0
48890	1,2,3,4,6-Pentachlorodibenzo-p-dioxin			C12H3Cl5O2	C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl	LNWDBNKKBLRAMH-UHFFFAOYSA-N	No	6.3	355.855	0
125391	7-Deoxycastanospermine			C8H15NO3	C1CN2CC(CC(C2C1O)O)O	CTNHKDHQKRJTIU-DKXJUACHSA-N	No	-1.3	173.105	0
21881882	propylene oxide styrene			C11H14O	CC1CO1.C=CC1=CC=CC=C1	AUMVJJULBWGKQI-UHFFFAOYSA-N	Yes	NA	162.104	0
5523	Ultram			C16H25NO2	CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O	TVYLLZQTGLZFBW-UHFFFAOYSA-N	No	2.6	263.189	0
44562997	coagulanolide			C28H38O7	CC1=C(C(=O)OC(C1)C(C)(C2(CC(C3(C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)O)O)O)O)C	XAEUKOBJPRGERY-VLXOZLMASA-N	No	1.4	486.262	0
6449946	NBDPS			C36H60N5O13P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCNC1=C2C(=C(C=C1)[N+](=O)[O-])NON2	MPEALQZPJOTEJL-MDZDMXLPSA-N	No	5.9	801.393	0
31161	Pedalitin	C10119	HMDB0030804	C16H12O7	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)O	QWUHUBDKQQPMQG-UHFFFAOYSA-N	No	2.3	316.058	0
417493	Archaeol			C43H88O3	CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C	ISDBCJSGCHUHFI-UHFFFAOYSA-N	No	17.2	652.673	0
446373	2,3-diphytanyl-sn-glycerol			C43H88O3	CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C	ISDBCJSGCHUHFI-UMZPFTBHSA-N	No	17.2	652.673	0
70698354	archaetidylserine			C46H77NO8P-	CC(=CCCC(=CCCC(=CCCC(=CCOCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C	UPNGZNGTSDAVMT-JAQDALRISA-M	No	9.9	802.539	-1
42642645	Foretinib	D09618		C34H34F2N4O6	COC1=CC2=C(C=CN=C2C=C1OCCCN3CCOCC3)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F	CXQHYVUVSFXTMY-UHFFFAOYSA-N	No	5.5	632.245	0
16048966	UNBS-5162			C17H18N4O3	CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)NC(=O)N	WCKZRLOUKYFJDY-UHFFFAOYSA-N	No	0.8	326.138	0
135940	Alanyl-seryl-glycine			C8H15N3O5	CC(C(=O)NC(CO)C(=O)NCC(=O)O)N	RTZCUEHYUQZIDE-WHFBIAKZSA-N	No	-5	233.101	0
160420	59-60-9			C15H23NO9	CC(C)NCC(C1=CC(=C(C=C1)O)O)O.C(C(C(=O)O)O)(C(=O)O)O	LBOPECYONBDFEM-LREBCSMRSA-N	Yes	NA	361.137	0
153970	Sapacitabine	D09722		C26H42N4O5	CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)C#N	LBGFKUUHOPIEMA-PEARBKPGSA-N	No	5.2	490.316	0
119184	CNDAC			C10H12N4O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)C#N	DCYBPMFXJCWXNB-JWIUVKOKSA-N	No	-2.4	252.086	0
70694536	CHEMBL2079504			C19H28N4O3	CN1C(=O)CN(C2=C1C=C(C=C2)[N+](=O)[O-])CCCCCN3CCCCC3	QQFYJLGIQOPALN-UHFFFAOYSA-N	No	3	360.216	0
16129696	Nosiheptide			C51H43N13O12S6	CC=C1C2=NC(=CS2)C(=O)NC3CC(C(=O)OCC4=C5C(=C(C(=O)SCC(C6=NC(=CS6)C7=NC(=C(C=C7C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)O)C9=NC(=CS9)C(=O)NC(=C)C(=O)N)NC(=O)C1=CSC3=N1)NC5=CC=C4)C)O	OQAOHXRUMXWDLQ-FPQMYIDKSA-N	No	4.1	1221.148	0
612703	norpregnane			C20H34	CCC1CC2C1(CCC3C2CCC4C3(CCCC4)C)C	URLJBSBGHKEAED-UHFFFAOYSA-N	No	7.9	274.266	0
77014434	Sclerodex			C6H12ClNaO6	C(C1C(C(C(C(O1)O)O)O)O)O.[Na+].[Cl-]	PHPHRWZFQRLJIA-UZUGEDCSSA-M	Yes	NA	238.022	0
19352860	TRISPHENOL			C25H28O3	CC1=CC(=C(C(=C1)CC2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)C)C)C)O)C	VZKXQQSFNFJFSC-UHFFFAOYSA-N	No	6.5	376.204	0
3085457	Croomine			C18H27NO4	CC1CC(OC1=O)C2CCC3N2CCCCC34CC(C(=O)O4)C	FOGTVYCUHQOMDW-QANXDEHQSA-N	No	2.7	321.194	0
11667940	neotuberostemonine			C22H33NO4	CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C	GYOGHROCTSEKDY-UEIGSNQUSA-N	No	3.9	375.241	0
100781	Tuberostemonine			C22H33NO4	CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C	GYOGHROCTSEKDY-JJDZUBOLSA-N	No	3.9	375.241	0
71404358	7274-56-8			C5H9N3OS	CC(=NNC(=S)N)C(=O)C	LIGGWRBBCBCSRN-UHFFFAOYSA-N	No	0	159.047	0
3081082	Rupestonic acid			C15H20O3	CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O	ZFHSKBJBODQVBX-UWJYBYFXSA-N	No	2.4	248.141	0
5311021	BIBO3304			C31H36F3N7O5	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)CNC(=O)N.C(=O)(C(F)(F)F)O	FBMCYYWIBYEOST-GJFSDDNBSA-N	Yes	NA	643.273	0
3906779	Ro 106-9920			C10H7N5OS	C1=CC=C(C=C1)S(=O)C2=NN3C(=NN=N3)C=C2	JFSXSNSCPNFCDM-UHFFFAOYSA-N	No	1	245.037	0
5287532	CHEMBL378225			C31H38N4O5S	CC(C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)N(C)S(=O)(=O)C)C(=O)NC(CC3=CC=CC=C3)C(CNC4CC4)O	VPNIQGRFZCTBEZ-SPTGULJVSA-N	No	3.6	578.256	0
531641	Tetradecyl nicotinate			C20H33NO2	CCCCCCCCCCCCCCOC(=O)C1=CN=CC=C1	TVGLGJWCZSCAEM-UHFFFAOYSA-N	No	7.9	319.251	0
136798481	2-Hydroxyolanzapine			C16H18N4OS	CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(S4)O	ULBFTVFCYNIMMG-UHFFFAOYSA-N	No	2.4	314.12	0
241129	5-Benzylidenebarbituric acid			C11H8N2O3	C1=CC=C(C=C1)C=C2C(=O)NC(=O)NC2=O	CMWDWOZYVQQAMI-UHFFFAOYSA-N	No	1	216.053	0
10197667	Magnesium nitrite			MgN2O4	N(=O)[O-].N(=O)[O-].[Mg+2]	AAJBNRZDTJPMTJ-UHFFFAOYSA-L	Yes	NA	115.971	0
22005915	Guanidiniumperchlorat			CH6ClN3O4	C(=[NH2+])(N)N.[O-]Cl(=O)(=O)=O	KBJCHZXIAAWHMB-UHFFFAOYSA-N	Yes	NA	159.005	0
4228010	ethylene-bisdithiocarbamate			C4H6N2S4-2	C(CNC(=S)[S-])NC(=S)[S-]	AWYFNIZYMPNGAI-UHFFFAOYSA-L	No	1.2	209.941	-2
521935	2-Bromo-4-chloroanisole			C7H6BrClO	COC1=C(C=C(C=C1)Cl)Br	YJEMGEBDXDPBSP-UHFFFAOYSA-N	No	3.4	219.929	0
6271	4'-Hydroxypropiophenone	"C13342;D01870"		C9H10O2	CCC(=O)C1=CC=C(C=C1)O	RARSHUDCJQSEFJ-UHFFFAOYSA-N	No	2	150.068	0
11546234	Acorafloxacin	D10435		C21H23F2N3O4	COC1=C2C(=CC(=C1N3CCCC(=C(CN)F)C3)F)C(=O)C(=CN2C4CC4)C(=O)O	VMKVDAAFMQKZJS-LFIBNONCSA-N	No	-0.3	419.166	0
2724224	AMMONIUM TARTRATE			C4H12N2O6	C(C(C(=O)[O-])O)(C(=O)[O-])O.[NH4+].[NH4+]	NGPGDYLVALNKEG-UHFFFAOYSA-N	Yes	NA	184.07	0
22199	ETHYL DOCOSANOATE			C24H48O2	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC	JIZCYLOUIAIZHQ-UHFFFAOYSA-N	No	11.1	368.365	0
643988	6'-Sialyllactosamine		HMDB0041621	C23H40N2O18	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC(C(CO)O)C(C(C=O)N)O)O)O)O)O	KNCBIECJUBQYDY-GIGDJUIZSA-N	No	-10.6	632.228	0
9904641	Incensol			C20H34O2	CC1=CCCC(=CCC2(CCC(O2)(C(CC1)O)C)C(C)C)C	SSBZLMMXFQMHDP-WPNGSOMFSA-N	No	4.1	306.256	0
73755086	incensole acetate			C22H36O3	CC1=CCCC(=CCC2(CCC(O2)(C(CC1)OC(=O)C)C)C(C)C)C	HVBACKJYWZTKCA-UHFFFAOYSA-N	No	4.7	348.266	0
10297043	497839-62-0			C27H32N6	CCN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(N3)N=CN=C4NC(C)C5=CC=CC=C5	OONFNUWBHFSNBT-HXUWFJFHSA-N	No	4.6	440.269	0
368	sym-homospermidine	C06366	HMDB0031506	C8H21N3	C(CCNCCCCN)CN	UODZHRGDSPLRMD-UHFFFAOYSA-N	No	-0.7	159.174	0
135659045	methanobactin			C44H58N12O16S5	CC(C)OC(=O)C1=NC(=C(N1)O)SC(=O)NCC(=O)NC(CO)C(=O)NC2CSSCC(NC(=O)C(NC(=S)C3=C(N=C(N3)C4CCCN4C(=O)C(NC2=O)CC5=CC=C(C=C5)O)O)CO)C(=O)NC(CCSC)C(=O)O	XOADWJQVJWCREC-DZHAIUNBSA-N	No	0.7	1170.27	0
10336127	CHEMBL2206456			C13H25N2O5P	CCC(CC)OC1C=C(CC(C1NC(=O)C)N)P(=O)(O)O	MSIIIHISTLWEPM-YNEHKIRRSA-N	No	-3.4	320.15	0
23626540	CHEMBL2206459			C14H27N4O5P	CCC(CC)OC1C=C(CC(C1NC(=O)C)N=C(N)N)P(=O)(O)O	NLOONHWUUBBYCD-YNEHKIRRSA-N	No	-1.7	362.172	0
5460603	carbonate radical			CO3-	C(=O)([O-])[O]	ZHUXMBYIONRQQX-UHFFFAOYSA-M	No	0.5	59.985	-1
68385	Trimethobenzamide hydrochloride	D02733		C21H29ClN2O5	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl	WIIZEEPFHXAUND-UHFFFAOYSA-N	Yes	NA	424.176	0
2482	Butyl 4-aminobenzoate	"C07875;D00730"		C11H15NO2	CCCCOC(=O)C1=CC=C(C=C1)N	IUWVALYLNVXWKX-UHFFFAOYSA-N	No	2.9	193.11	0
71311115	IR-783			C38H46ClN2NaO6S2	CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4CCCCS(=O)(=O)[O-])(C)C)CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+]	QQIQAVJARACLHE-UHFFFAOYSA-M	Yes	NA	748.238	0
129821093	l-glutamine pyruvate			C8H12N2O6	CC(=O)C(=O)OOC(=O)C(CCC(=O)N)N	QIQFLMKYOPAMLL-YFKPBYRVSA-N	No	-1.6	232.07	0
84602	ortho-Phenanthroline			C36H24FeN6+2	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Fe+2]	LNQCJIZJBYZCME-UHFFFAOYSA-N	Yes	NA	596.141	2
101198442	4-O-Deacetylvinflunine			C43H52F2N4O7	CCC12C=CCN3C1C4(CC3)C(C(C2O)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C	KOJZALZUYVNBEK-YSORRCCNSA-N	No	4.4	774.38	0
5326713	Fexaramine	C15649		C32H36N2O3	CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)C=CC(=O)OC)C(=O)C4CCCCC4	VLQTUNDJHLEFEQ-KGENOOAVSA-N	No	6.9	496.273	0
5702198	14913-33-8	"C06911;D00275"		Cl2H6N2Pt	N.N.Cl[Pt]Cl	LXZZYRPGZAFOLE-UHFFFAOYSA-L	Yes	NA	298.956	0
7043	1,2-Dimethoxybenzene		HMDB0032139	C8H10O2	COC1=CC=CC=C1OC	ABDKAPXRBAPSQN-UHFFFAOYSA-N	No	1.6	138.068	0
15204	2,3-DIMETHOXYBENZOIC ACID			C9H10O4	COC1=CC=CC(=C1OC)C(=O)O	FODBVCSYJKNBLO-UHFFFAOYSA-N	No	1.7	182.058	0
10111831	ONO-AE3-208			C24H21FN2O3	CC(C1=CC=C(C2=CC=CC=C21)F)C(=O)NC3=C(C=CC(=C3)C#N)CCCC(=O)O	MTDIMKNAJUQTIO-UHFFFAOYSA-N	No	4.4	404.154	0
65651	Fluazuron	D07964		C20H10Cl2F5N3O3	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)F	YOWNVPAUWYHLQX-UHFFFAOYSA-N	No	6.1	505.002	0
10427971	Sa 40			C23H30N2O	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4C5=CN=CN=C5)C)O	XMXLTCQVKKQCBG-RFOVXIPZSA-N	No	4	350.236	0
11151363	ABT-107			C19H20N4O	C1CN2CCC1C(C2)OC3=NN=C(C=C3)C4=CC5=C(C=C4)NC=C5	LUKNJAQKVPBDSC-SFHVURJKSA-N	No	2.6	320.164	0
16158367	BAM (8-22)			C91H127N25O23S	CC(C)C(C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NCC(=O)O)N	GOEYECACIBFJGZ-NPAGUKBMSA-N	No	-6.2	1969.926	0
85364156	Relamorelin	D10660		C43H50N8O5S	C1CC(CNC1)C(=O)NC(CC2=CSC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CC6=CC=CC=C6)C(=O)NC7(CCNCC7)C(=O)N	IPMQOGDSJZQLFX-BIBZJUPHSA-N	No	3.6	790.362	0
10255437	Debutyldronedarone			C27H36N2O5S	CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCNCCCC	IJVZZGIAELTWBB-UHFFFAOYSA-N	No	5.5	500.234	0
14757418	Dehydrophytosphingosine			C18H37NO3	CCCCCCCCCC=CCCCC(C(C(CO)N)O)O	CQKNELOTFUSOTP-HMTIOLNVSA-N	No	3.7	315.277	0
16186222	Calcium orange			C59H62N6O21S	CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=C(C=C(C=C1)NC(=S)NC2=CC(=C(C=C2)C3=C4C=CC(=[N+](C)C)C=C4OC5=C3C=CC(=C5)N(C)C)C(=O)[O-])OCCOC6=CC=CC=C6N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	NMUGYJRMGWBCPU-UHFFFAOYSA-N	No	6.3	1222.369	0
11154925	Brivanib alaninate	D08878		C22H24FN5O4	CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OCC(C)OC(=O)C(C)N)C	LTEJRLHKIYCEOX-OCCSQVGLSA-N	No	3.1	441.181	0
53249194	Buphedrone			C11H15NO	CCC(C(=O)C1=CC=CC=C1)NC	DDPMGIMJSRUULN-UHFFFAOYSA-N	No	2.1	177.115	0
44828499	2-Bromo-4-iodobenzaldehyde			C7H4BrIO	C1=CC(=C(C=C1I)Br)C=O	NOXWSLYZGNDHGB-UHFFFAOYSA-N	No	2.7	309.849	0
49771845	5'-GGGGGACGATCGTCGGGGGG-3'			C197H244N88O121P20	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O	OGIAAULPRXAQEV-UHFFFAOYSA-N	No	-45.6	6399.046	0
57340446	BDBM86067			C16H12O4	CC1=CC=CC(=C1)C2=CC3=CC(=C(C=C3OC2=O)O)O	AGORSMSHNJDPDG-UHFFFAOYSA-N	No	3.2	268.074	0
15388819	CHEMBL3760002			C16H12O4	CC1=CC=C(C=C1)C2=CC3=CC(=C(C=C3OC2=O)O)O	QKXGDIKKFAPHFJ-UHFFFAOYSA-N	No	3.2	268.074	0
16219052	benzoylecgonine-d3			C16H19NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O	GVGYEFKIHJTNQZ-GFJIZPEISA-N	No	-0.3	289.131	0
541568	Tetraacetyl-d-xylonic nitrile			C14H17NO9	CC(=O)OCC(C(C(C(=O)C#N)OC(=O)C)OC(=O)C)OC(=O)C	UJBBVYYPLDKALG-UHFFFAOYSA-N	No	-0.4	343.09	0
69505	3,4,5-Trimethoxyphenol	C10765		C9H12O4	COC1=CC(=CC(=C1OC)OC)O	VTCDZPUMZAZMSB-UHFFFAOYSA-N	No	0.5	184.074	0
4237	mofezolac	D01718		C19H17NO5	COC1=CC=C(C=C1)C2=C(ON=C2C3=CC=C(C=C3)OC)CC(=O)O	DJEIHHYCDCTAAH-UHFFFAOYSA-N	No	3.1	339.111	0
146798	Procyanidin B3		HMDB0033974	C30H26O12	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	XFZJEEAOWLFHDH-AVFWISQGSA-N	No	2.4	578.142	0
67958	2-(Trifluoromethyl)phenol			C7H5F3O	C1=CC=C(C(=C1)C(F)(F)F)O	ZOQOPXVJANRGJZ-UHFFFAOYSA-N	No	2.8	162.029	0
10158453	Prasugrel hydrochloride	D05597		C20H21ClFNO3S	CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl	JALHGCPDPSNJNY-UHFFFAOYSA-N	Yes	NA	409.091	0
56965963	FMK-MEA			C21H26FN5O2	CC1=CC=C(C=C1)C2=C(N(C3=C2C(=NC=N3)N)CCCNCCOC)C(=O)CF	UPTQGXMIZXGVSC-UHFFFAOYSA-N	No	2.4	399.207	0
5282453	Polidronium chloride	D01912		C22H48Cl3N3O6	C[N+](C)(CC=CC[N+](CCO)(CCO)CCO)CC=CC[N+](CCO)(CCO)CCO.[Cl-].[Cl-].[Cl-]	OTIWYSKRSMXGNK-VHJGTCNUSA-K	Yes	NA	555.261	0
76955652	KY-226			C27H31NO3S2	CCCCCCS(=O)(=O)NC(=O)C1=CC=C(C=C1)CSCC2=CC=C(C=C2)C3=CC=CC=C3	MKXMABKUVSOEJF-UHFFFAOYSA-N	No	6.7	481.175	0
10953804	N-Acetyl-ornithine	C19929		C6H12N2O3	CC(=O)NC(CCN)C(=O)O	SUUKRBBXVBJLSS-YFKPBYRVSA-N	No	-3.8	160.085	0
24805086	ZL-004			C16H16N2O5S2	CCOC(=O)NC1=C2C(=CSS2)N(C1=O)C3=C(C=C(C=C3)OC)OC	AMCAPQWQGFPEIV-UHFFFAOYSA-N	No	1.7	380.05	0
1693	2-Nonenal, 4-hydroxy-, (2E,4R)-			C9H16O2	CCCCCC(C=CC=O)O	JVJFIQYAHPMBBX-UHFFFAOYSA-N	No	1.7	156.115	0
23681144	Sodium 4-vinylbenzenesulfonate hydrate			C8H9NaO4S	C=CC1=CC=C(C=C1)S(=O)(=O)[O-].O.[Na+]	AATHLPHPRXGBAI-UHFFFAOYSA-M	Yes	NA	224.012	0
16132253	Pexiganan			C122H210N32O22	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)CN	KGZGFSNZWHMDGZ-KAYYGGFYSA-N	No	1	2476.633	0
156289	8-Mercaptooctanoic acid			C8H16O2S	C(CCCC(=O)O)CCCS	FYEMIKRWWMYBFG-UHFFFAOYSA-N	No	0.9	176.087	0
82100418	Clephedrone			C10H12ClNO	CC(C(=O)C1=CC=C(C=C1)Cl)NC	UEJBEYOXRNGPEI-UHFFFAOYSA-N	No	2.2	197.061	0
57360686	Eutylone			C13H17NO3	CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC	YERSNXHEOIYEGX-UHFFFAOYSA-N	No	2.3	235.121	0
125516	cphpc			C16H24N2O6	C1CC(N(C1)C(=O)CCCCC(=O)N2CCCC2C(=O)O)C(=O)O	HZLAWYIBLZNRFZ-VXGBXAGGSA-N	No	0	340.163	0
46891829	DSPG-Na			C42H82NaO10P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]	YNQYZBDRJZVSJE-QTOMIGAPSA-M	Yes	NA	800.554	0
2733277	14173-40-1			C10H13Cl2NO2	COC(=O)C(CC1=CC=C(C=C1)Cl)N.Cl	GCBCWTWQAFLKJG-UHFFFAOYSA-N	Yes	NA	249.032	0
25141092	Entrectinib	D10926		C31H34F2N6O2	CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6	HAYYBYPASCDWEQ-UHFFFAOYSA-N	No	5.7	560.271	0
62097	55406-53-6			C8H12INO2	CCCCNC(=O)OCC#CI	WYVVKGNFXHOCQV-UHFFFAOYSA-N	No	2.1	280.991	0
71307451	Atractyloside A	C17858		C21H36O10	CC1(C2CC(CCC(C2CC1=O)(CO)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O)O	QNBLVYVBWDIWDM-BSLJOXIBSA-N	No	-2.2	448.231	0
59422203	Decernotinib	D10585		C18H19F3N6O	CCC(C)(C(=O)NCC(F)(F)F)NC1=NC(=NC=C1)C2=CNC3=C2C=CC=N3	ASUGUQWIHMTFJL-QGZVFWFLSA-N	No	3.1	392.157	0
3000967	UC42			C18H18ClNO3S	CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC3CCCC3	ULFHRTHPVNHZEJ-UHFFFAOYSA-N	No	4.6	363.07	0
443878	Tolterodine tartrate	D01148		C26H37NO7	CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O	TWHNMSJGYKMTRB-KXYUELECSA-N	Yes	NA	475.257	0
57455225	10-nonadecenoate			C19H35O2-	CCCCCCCCC=CCCCCCCCCC(=O)[O-]	BBOWBNGUEWHNQZ-MDZDMXLPSA-M	No	7.7	295.264	-1
135465810	PAPA NONOate			C6H16N4O2	CCCN(CCCN)[N+](=NO)[O-]	QODRTFHTYGHQMT-CSKARUKUSA-N	No	0.8	176.127	0
71236992	Crenigacestat	D11151		C22H23F3N4O4	CC(C(=O)NC1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F	YCBAQKQAINQRFW-UGSOOPFHSA-N	No	1.8	464.167	0
445900	(R)-(-)-Praziquantel			C19H24N2O2	C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	FSVJFNAIGNNGKK-KRWDZBQOSA-N	No	2.7	312.184	0
101107434	Connatin			C8H17N3O4	CN(C)C(=O)N(CCCC(C(=O)O)N)O	BDOXLUSRCYFNBH-LURJTMIESA-N	No	-3.6	219.122	0
117967825	dimethyl citrulline			C8H17N3O3	CN(C)C(CCCNC(=O)N)C(=O)O	VRIGTLLZTADKAC-LURJTMIESA-N	No	-2.9	203.127	0
5462194	Crotonobetaine	C04114		C7H13NO2	C[N+](C)(C)CC=CC(=O)[O-]	GUYHPGUANSLONG-SNAWJCMRSA-N	No	0.7	143.095	0
167812	Curcumenol			C15H22O2	CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O	ISFMXVMWEWLJGJ-NZBPQXDJSA-N	No	2.2	234.162	0
91683	Nuarimol	C11185		C17H12ClFN2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl	SAPGTCDSBGMXCD-UHFFFAOYSA-N	No	2.2	314.062	0
10929884	112828-13-4			C34H60O3Si2	CC(C=O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C	CBBPZOZLUNXNDK-NZAAPPJWSA-N	No	NA	572.408	0
122391354	lithocholate sulfate			C24H38O6S-2	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)[O-])C)C	AXDXVEYHEODSPN-HVATVPOCSA-L	No	6.4	454.239	-2
3362317	5-chloro-2-methoxybenzamide			C8H8ClNO2	COC1=C(C=C(C=C1)Cl)C(=O)N	FZOOOJPISNODNI-UHFFFAOYSA-N	No	1.9	185.024	0
24721031	Jujuboside B	C17832		C52H84O21	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O	OAVAUZCEOWCYCC-QEOGCQCLSA-N	No	0.5	1044.551	0
6449999	Cannabigerolic acid	C20406		C22H32O4	CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)C)O	SEEZIOZEUUMJME-FOWTUZBSSA-N	No	7.5	360.23	0
161930	Icilin	C20171		C16H13N3O4	C1C=C(NC(=O)N1C2=CC=CC=C2O)C3=CC(=CC=C3)[N+](=O)[O-]	RCEFMOGVOYEGJN-UHFFFAOYSA-N	No	2.2	311.091	0
6438568	Neogambogic acid			C38H46O9	CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)O)C)C	BLDWFKHVHHINGR-FYJGNVAPSA-N	No	6.3	646.314	0
17759482	wwl113			C29H26N2O4	CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC(=O)N(C)CC3=CC=CC(=C3)C4=CC=NC=C4	AKIIPHDGVCFVCC-UHFFFAOYSA-N	No	5.6	466.189	0
25154713	Daclatasvir dihydrochloride	D10105		C40H52Cl2N8O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC.Cl.Cl	BVZLLUDATICXCI-JMSCDMLISA-N	Yes	NA	810.339	0
129713800	carbonate phosphorus			C3O9P2	C1(=O)OP(O1)OC(=O)OP2OC(=O)O2	MXXANEZBRFWIKD-UHFFFAOYSA-N	No	1.2	241.902	0
45055483	Vinorelbine tartrate			C53H66N4O20	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	CILBMBUYJCWATM-LNLXBTRNSA-N	Yes	NA	1078.427	0
319936	62212-14-0			C7H7NO4	CC(C(=O)O)N1C(=O)C=CC1=O	MDNSLPICAWKNAG-UHFFFAOYSA-N	No	-0.5	169.038	0
83497	Hexachlorodisilane			Cl6Si2	[Si]([Si](Cl)(Cl)Cl)(Cl)(Cl)Cl	LXEXBJXDGVGRAR-UHFFFAOYSA-N	No	NA	267.764	0
9836181	UNII-OCP3E5KD08			C19H30O3	CC12CCC(CC1CC(C3C2CCC4(C3CCC4=O)C)O)O	VFPMCLQMAUVEHD-UCPSWNCLSA-N	No	2.3	306.219	0
56842229	Metformin mixture with saxagliptin			C22H36N8O2	CN(C)C(=N)N=C(N)N.C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	QUKZWYNGKYRRKE-RIKNOMPASA-N	Yes	NA	444.296	0
11083961	2-sulfamoylacetic Acid			C2H5NO4S	C(C(=O)O)S(=O)(=O)N	FUYOZIVWKHUWQX-UHFFFAOYSA-N	No	-1.5	138.994	0
8206	Palmitoyl chloride			C16H31ClO	CCCCCCCCCCCCCCCC(=O)Cl	ARBOVOVUTSQWSS-UHFFFAOYSA-N	No	7.3	274.206	0
5311271	Volinanserin			C22H28FNO3	COC1=CC=CC(=C1OC)C(C2CCN(CC2)CCC3=CC=C(C=C3)F)O	HXTGXYRHXAGCFP-OAQYLSRUSA-N	No	3.9	373.205	0
135456190	Eplivanserin	D10006		C19H21FN2O2	CN(C)CCON=C(C=CC1=CC=C(C=C1)O)C2=CC=CC=C2F	VAIOZOCLKVMIMN-PRJWTAEASA-N	No	4.1	328.159	0
46871657	MK-3118			C44H67N5O4	CC(C)C(C)C1(CCC2(C3CCC4C5(COCC4(C3=CCC2(C1C(=O)O)C)CC(C5OCC(C)(C(C)(C)C)N)N6C(=NC=N6)C7=CC=NC=C7)C)C)C	BODYFEUFKHPRCK-ZCZMVWJSSA-N	No	5.8	729.519	0
46898050	leucoridine B			C38H42N4	CCC1CN2CCC34C2CC1C5=C3N(CC6(C5)C7CC8C9(C6=NC1=CC=CC=C19)CCN8C=C7CC)C1=CC=CC=C41	IBWDDURZGONIOT-UNFWSFJASA-N	No	5.2	554.341	0
1319135	VUAA1			C19H21N5OS	CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC)C3=CN=CC=C3	UWCCKVJVOHTHAF-UHFFFAOYSA-N	No	2.9	367.147	0
90657669	ergopeptine			C33H36N5O5+	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5C[NH+](C6CC7=CNC8=CC=CC(=C78)C6=C5)C	XCGSFFUVFURLIX-VFGNJEKYSA-O	No	2	582.272	1
21836205	arginine lysine histidine			C18H37N9O6	C1=C(NC=N1)CC(C(=O)O)N.C(CCN)CC(C(=O)O)N.C(CC(C(=O)O)N)CN=C(N)N	JYVHMQBZORWJIV-UHFFFAOYSA-N	Yes	NA	475.287	0
485473	AC1LACFK			H14K5Mo9NaO45V3-70	O.O.O.O.O.O.O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Na+].[K+].[K+].[K+].[K+].[K+].[V].[V].[V].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo]	IVPSWVJACWHRDS-UHFFFAOYSA-N	Yes	NA	1969.672	-70
131634231	UNII-4Z4DFR9BX7			C83H117N23O18S2	CCC(C)C(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)C)CC2=CN(C3=CC=CC=C32)C)CCC(=O)N)CC(=O)O)CC4=CNC5=CC=CC=C54)C)C)CC6=CN=CN6)CCCNC(=N)N)C(=O)N(C)C(C(C)CC)C(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)N	MUSGYEMSJUFFHT-UWABRSFTSA-N	No	-2.1	1787.839	0
135743681	BMN673			C19H14F2N6O	CN1C(=NC=N1)C2C(NC3=C4C2=NNC(=O)C4=CC(=C3)F)C5=CC=C(C=C5)F	HWGQMRYQVZSGDQ-UHFFFAOYSA-N	No	2.3	380.12	0
21910000	CALCIUM SILICATE HYDRATE			CaH2O4Si	O.[O-][Si](=O)[O-].[Ca+2]	JLDKGEDPBONMDR-UHFFFAOYSA-N	Yes	NA	133.935	0
10405534	Prasugrel metabolite			C18H20FNO3S	C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(C(=CC(=O)O)C3)S	ZWUQVNSJSJHFPS-XFXZXTDPSA-N	No	-0.3	349.115	0
25229591	ToTo-3			C55H62I4N6S2	CN1C2=CC=CC=C2SC1=CC=CC3=CC=[N+](C4=CC=CC=C34)CCCC(=[N+](C)C)CCCC(=[N+](C)C)CCC[N+]5=CC=C(C6=CC=CC=C65)C=CC=C7N(C8=CC=CC=C8S7)C.[I-].[I-].[I-].[I-]	ZHCARZIOVPWZCF-UHFFFAOYSA-J	Yes	NA	1378.066	0
6439561	MPCPT			C13H19ClN2O2	C1=CC(=CC=C1C=CC(=O)NCCCCN)O.Cl	YGPLJJPOVXMWEK-HAAWTFQLSA-N	Yes	NA	270.114	0
22665	Diethylammonium bromide			C4H12BrN	CC[NH2+]CC.[Br-]	AATGHKSFEUVOPF-UHFFFAOYSA-N	Yes	NA	153.015	0
517347	Sodium glycolate			C2H3NaO3	C(C(=O)[O-])O.[Na+]	VILMUCRZVVVJCA-UHFFFAOYSA-M	Yes	NA	97.998	0
10095180	16290-07-6			C21H20O11	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	YPWHZCPMOQGCDQ-HMGRVEAOSA-N	No	0.7	448.101	0
75593290	Desidustat			C16H16N2O6	C1CC1CON2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)O)O	IKRKQQLJYBAPQT-UHFFFAOYSA-N	No	1.9	332.101	0
129791	itopride hydrochloride	D02729		C20H27ClN2O4	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC.Cl	ZTOUXLLIPWWHSR-UHFFFAOYSA-N	Yes	NA	394.166	0
748256	14840-18-7			C10H10N2O2	C1=CC=C2C(=C1)N=CN2CCC(=O)O	XKGRXBQGCQJOHQ-UHFFFAOYSA-N	No	0.9	190.074	0
91758792	Fulacimstat			C23H16F3N3O6	CN1C2=C(C=C(C=C2)N3C=C(C(=O)N(C3=O)C4CCC5=C4C=CC=C5C(F)(F)F)C(=O)O)OC1=O	JDARDSVOVYVQST-MRXNPFEDSA-N	No	3.4	487.099	0
37750349	Takinib			C18H18N4O2	CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC=CC(=C3)C(=O)N	UOZVVPXKJGOFIG-UHFFFAOYSA-N	No	2.3	322.143	0
78061808	Aluminum Niobium			AlNb	[Al].[Nb]	QNTVPKHKFIYODU-UHFFFAOYSA-N	Yes	NA	119.888	0
4276	Myristicin	C10480	HMDB0035873	C11H12O3	COC1=CC(=CC2=C1OCO2)CC=C	BNWJOHGLIBDBOB-UHFFFAOYSA-N	No	2.9	192.079	0
168102	Yttrium acetate			C6H9O6Y	CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Y+3]	JUWHRRAPBUAYTA-UHFFFAOYSA-K	Yes	NA	265.946	0
323141	benzo[g]quinoline-5,10-dione			C13H7NO2	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)N=CC=C3	XPHIPZFRUPJGRX-UHFFFAOYSA-N	No	2.1	209.048	0
2734570	51805-45-9			C9H16ClO6P	C(CP(CCC(=O)O)CCC(=O)O)C(=O)O.Cl	PBVAJRFEEOIAGW-UHFFFAOYSA-N	Yes	NA	286.037	0
5372367	Dehydrodiconiferyl alcohol			C20H22O6	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CCO	KUSXBOZNRPQEON-ONEGZZNKSA-N	No	1.9	358.142	0
136677372	Reactive Red 141			C52H26Cl2N14Na8O26S8	C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N=C5NC(=NC(=N5)NC6=CC=C(C=C6)NC7=NC(=NC8=C9C(=CC(=C8)S(=O)(=O)[O-])C=C(C(=C9[O-])N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)[O-])S(=O)(=O)O)S(=O)(=O)[O-])NC(=N7)Cl)Cl)[O-])C(=C1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	NWEADPGLGNBOBJ-UHFFFAOYSA-F	Yes	NA	1771.747	0
135397660	Imarikiren hydrochloride			C27H42ClN5O4	CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)C3=NC4=CC=CC=C4N3CCCCOC.Cl	PUXOYQIZZIWCHH-UMIAIAFLSA-N	Yes	NA	535.293	0
49761481	Dorsomorphin dihydrochloride			C24H27Cl2N5O	C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC=C5)N=C3.Cl.Cl	RJDVIJJQKMGPMV-UHFFFAOYSA-N	Yes	NA	471.159	0
6439420	Darbufelone mesylate	D03652		C19H28N2O5S2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)N=C(S2)N.CS(=O)(=O)O	BAZGFSKJAVQJJI-CHHCPSLASA-N	Yes	NA	428.144	0
67286591	Pimodivir			C20H19F2N5O2	C1CC2CCC1C(C2NC3=NC(=NC=C3F)C4=CNC5=NC=C(C=C45)F)C(=O)O	JGPXDNKSIXAZEQ-SBBZOCNPSA-N	No	3.8	399.151	0
122403924	Trelegy Ellipta			C80H96Cl2F3N2O13S+	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)F)C)F.C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl	MQFIOYAUCGYUIP-NSHYJIQFSA-N	Yes	NA	1451.596	1
129850453	6-(5-phenyl-2h-tetrazol-2-yl)hexanal			C13H16N4O	C1=CC=C(C=C1)C2=NN(N=N2)CCCCCC=O	UFFDSLQKJWKCPM-UHFFFAOYSA-N	No	2.2	244.132	0
3861598	139277-58-0			C14H14N2O	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)NN	MLSJQOUEHHYKAD-UHFFFAOYSA-N	No	2	226.111	0
134694272	Cenupatide			C28H47N11O5	CC(=O)NC(CCCN=C(N)N)C(=O)NC(C)(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)(CC1=CC=CC=C1)C(=O)N	JDNFBDNDFFJJIB-JVAKCPTJSA-N	No	-2.3	617.376	0
79254	3-Amino-1H-pyrazole-4-carboxamide			C4H6N4O	C1=NNC(=C1C(=O)N)N	LEFSNWUSTYESGC-UHFFFAOYSA-N	No	-0.7	126.054	0
61615	Cobalt phosphate			Co3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Co+2].[Co+2].[Co+2]	ZBDSFTZNNQNSQM-UHFFFAOYSA-H	Yes	NA	366.706	0
442266	Lactucin	C09489		C15H16O5	CC1=C2C(C3C(C(C1)O)C(=C)C(=O)O3)C(=CC2=O)CO	VJQAFLAZRVKAKM-VZLIPTOUSA-N	No	-0.7	276.1	0
57507840	67907-41-9			LiNi	[Li].[Ni]	RSNHXDVSISOZOB-UHFFFAOYSA-N	Yes	NA	64.951	0
91826086	GPR39-C3			C18H19ClN6O2S	CNC1=NC(=CC(=N1)NCC2=C(C=C(C=C2)NS(=O)(=O)C)Cl)C3=CC=CC=N3	DRSZMILOMUPIBJ-UHFFFAOYSA-N	No	2.6	418.098	0
100950317	RADA16-I			C64H110N28O25	CC(C(=NC(CC(=O)O)C(=NC(C)C(=NC(CCCNC(=N)N)C(=NC(C)C(=NC(CC(=O)O)C(=NC(C)C(=NC(CCCNC(=N)N)C(=NC(C)C(=NC(CC(=O)O)C(=NC(C)C(=NC(CCCNC(=N)N)C(=NC(C)C(=NC(CC(=O)O)C(=NC(C)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(CCCNC(=N)N)N)O	DSLDJNMBBMGQQG-FLFZXROJSA-N	No	-5.6	1670.82	0
101243279	Sesaminol diglucoside			C32H38O17	C1C2C(COC2C3=CC4=C(C=C3OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)OCO4)C(O1)C7=CC8=C(C=C7)OCO8	TUTPGZDOPYRLSX-GBPWBKNYSA-N	No	-1.1	694.211	0
12300142	BISABOLANGELONE			C15H20O3	CC1=CC(=O)C2C(C1)OC(=CC=C(C)C)C2(C)O	GNWNPLBSEQDDQV-FRPWFYLFSA-N	No	1.8	248.141	0
160502	Actinodaphnine	C09322		C18H17NO4	COC1=C(C=C2CC3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O	VYJUHRAQPIBWNV-LBPRGKRZSA-N	No	2.4	311.116	0
7492	1,4-Dinitrobenzene			C6H4N2O4	C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-]	FYFDQJRXFWGIBS-UHFFFAOYSA-N	No	1.5	168.017	0
3081016	Piperolactam A		HMDB0033060	C16H11NO3	COC1=C(C2=C3C(=C1)C(=O)NC3=CC4=CC=CC=C42)O	KBGNBPGXVKPRQI-UHFFFAOYSA-N	No	3	265.074	0
21845175	oxalate sodium potassium			C2KNaO4	C(=O)(C(=O)[O-])[O-].[Na+].[K+]	NOMZRECDBIBSDZ-UHFFFAOYSA-L	Yes	NA	149.933	0
92118	Delsoline			C25H41NO7	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC	JVBLTQQBEQQLEV-UHFFFAOYSA-N	No	-0.6	467.288	0
503015	Gemcitabine monophosphate			C9H12F2N3O7P	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)(F)F	KNTREFQOVSMROS-QPPQHZFASA-N	No	-3	343.038	0
211142	AF 80			C13H22N6	C1CCN(CC1)C2=NC(=NC(=N2)CN3CCCC3)N	UNRJBYDHUJVIFF-UHFFFAOYSA-N	No	1.3	262.191	0
69169	1,2,4-Triacetoxybenzene			C12H12O6	CC(=O)OC1=CC(=C(C=C1)OC(=O)C)OC(=O)C	AESFGSJWSUZRGW-UHFFFAOYSA-N	No	1.2	252.063	0
23675274	29420-49-3			C4F9KO3S	C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F.[K+]	LVTHXRLARFLXNR-UHFFFAOYSA-M	Yes	NA	337.906	0
45782816	Genistein 4'-O-glucuronide		HMDB0041737	C21H18O11	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	NHEBJNCJBWUPCK-ZFORQUDYSA-N	No	1.1	446.085	0
131751471	5,6:8,9-Diepoxyergost-22-ene-3,7-diol		HMDB0033647	C28H44O4	CC(C)C(C)C=CC(C)C1CCC2C1(CCC34C2(O3)C(C5C6(C4(CCC(C6)O)C)O5)O)C	KAQBBVJKPGNKRN-BQYQJAHWSA-N	No	4.8	444.324	0
5283992	3-Oxochola-4,6-dien-24-oic Acid		HMDB0000476	C24H34O3	CC(CCC(=O)O)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C	CREVIXFSUWYGRJ-IHMUCKAYSA-N	No	5.2	370.251	0
5283956	3-Oxocholic acid		HMDB0000502	C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(=O)C4)C)O)O)C	OEKUSRBIIZNLHZ-DJDNIQJZSA-N	No	3.2	406.272	0
121231412	EAI045			C19H14FN3O3S	C1C2=CC=CC=C2C(=O)N1C(C3=C(C=CC(=C3)F)O)C(=O)NC4=NC=CS4	YTUFHOKUFOQRDF-UHFFFAOYSA-N	No	2.7	383.074	0
9918769	CHEMBL326035			C47H55N7O5	C1CNCCC1C(=O)NC(CC2=CC3=CC=CC=C3C=C2)C(=O)NC(CC4=CC5=CC=CC=C5C=C4)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CCCCN)C(=O)N	JAWOEBYWOJFJIK-ATUXXYJQSA-N	No	5.2	797.426	0
129631200	acetone phosphate			C3H3O5P	CC(=O)C12OP(=O)(O1)O2	YEBGKUMAUKGZFN-UHFFFAOYSA-N	No	-1.1	149.972	0
12575	3-HYDROXY-4-METHOXYBENZOIC ACID		HMDB0060003	C8H8O4	COC1=C(C=C(C=C1)C(=O)O)O	LBKFGYZQBSGRHY-UHFFFAOYSA-N	No	1.4	168.042	0
22592517	1H-Pyrazolo[4,3-c]quinoline			C10H7N3	C1=CC=C2C(=C1)C3=C(C=N2)C=NN3	ADEJACPCTOIQLO-UHFFFAOYSA-N	No	1.8	169.064	0
124091040	H3B-6545			C30H29F4N5O2	CN(C)C(=O)C=CCNCCOC1=NC=C(C=C1)C(=C(CC(F)(F)F)C2=CC=CC=C2)C3=CC4=C(NN=C4C=C3)F	JPFTZIJTXCHJNE-HMOQVRKWSA-N	No	6.3	567.226	0
7020411	4-Hydrazinoquinoline			C9H9N3	C1=CC=C2C(=C1)C(=CC=N2)NN	MYGFXCLXHGITIQ-UHFFFAOYSA-N	No	0.1	159.08	0
3983	Lyso-PAF C-16	C13903		C24H52NO6P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	VLBPIWYTPAXCFJ-UHFFFAOYSA-N	No	5.9	481.353	0
125486	TISCH			C17H17ClINO	CN1CCC2=CC(=C(C=C2C(C1)C3=CC(=CC=C3)I)O)Cl	DUTJKDUWCSYNLM-UHFFFAOYSA-N	No	4.6	413.004	0
91966	Latka 47 [Czech]			C5H8ClNOS	C(CSC#N)OCCCl	IQJWXYSVLWVEJZ-UHFFFAOYSA-N	No	1.4	165.002	0
129627665	Tourmaline			Al6B3Fe3H10NaO31Si6	B12O[Al](O1)O2.B12O[Al](O1)O2.B(O)(O)O.O.O.O.[OH-].O=[Si]1O[Si]23O[Al](O2)O[Si]4(O1)O[Al](O4)O3.O=[Si](O[Si]12O[Al](O1)O2)O[Si]34O[Al](O3)O4.[Na+].[Fe].[Fe].[Fe]	DAQCXNUCCUMTBP-UHFFFAOYSA-M	Yes	NA	1059.494	0
71242808	Evocalcet	D11063		C24H26N2O2	CC(C1=CC=CC2=CC=CC=C21)NC3CCN(C3)C4=CC=C(C=C4)CC(=O)O	RZNUIYPHQFXBAN-XLIONFOSSA-N	No	2.1	374.199	0
15701742	2-bromo-hexadecanal			C16H31BrO	CCCCCCCCCCCCCCC(C=O)Br	UNCLDPYYBFIMJH-UHFFFAOYSA-N	No	7.8	318.156	0
6476139	Methyl chlorogenate			C17H20O9	COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O	MZNIJRAPCCELQX-AWOKGZDASA-N	No	-0.1	368.111	0
118596336	UNII-S83770Y75R			C22H29FN3O10P	CC(C)OC(=O)C(C)NP(=O)(OCC1(C(C(C(O1)N2C=CC(=O)NC2=O)(C)O)O)F)OC3=CC=CC=C3	NIJYGVDQZBBONK-SEUXLIJBSA-N	No	0.2	545.157	0
71474517	Odalasvir			C60H72N8O6	CC(C)C(C(=O)N1C2CCCCC2CC1C3=NC4=C(N3)C=C(C=C4)C5=C6CCC7=CC(=C(CCC(=C5)C=C6)C=C7)C8=CC9=C(C=C8)N=C(N9)C1CC2CCCCC2N1C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	LSYBRGMTRKJATA-IVEWBXRVSA-N	No	11.5	1000.557	0
89658382	Lumicitabine			C18H25ClFN3O6	CC(C)C(=O)OCC1(C(C(C(O1)N2C=CC(=NC2=O)N)F)OC(=O)C(C)C)CCl	MJVKYGMNSQJLIN-KYZVSKTDSA-N	No	1.5	433.142	0
71621663	ALS-8112			C10H13ClFN3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(CO)CCl)O)F	AWSRKKBIPSQHOJ-IBCQBUCCSA-N	No	-1.2	293.058	0
123788	MMA-4-meta			C20H20O9	CC(=C)C(=O)OC.CC(=C)C(=O)OCCOC(=O)C1=CC2=C(C=C1)C(=O)OC2=O	CVRPVRHBAOPDIG-UHFFFAOYSA-N	Yes	NA	404.111	0
76685216	Zoliflodacin			C22H22FN5O7	CC1CN2C(C(O1)C)C3(CC4=C2C(=C5C(=C4)C(=NO5)N6C(COC6=O)C)F)C(=O)NC(=O)NC3=O	ZSWMIFNWDQEXDT-ZESJGQACSA-N	No	1.3	487.15	0
29166	Of 2451			C18H24Cl2N2O	CC[NH+](CC)CCN1C2=C(C=C(C=C2)Cl)C3=C1C(=O)CCC3.[Cl-]	QSYGRIQZTDHMGW-UHFFFAOYSA-N	Yes	NA	354.127	0
19832717	pyrazolo[5,1-b]thiazole			C5H4N2S	C1=CSC2=CC=NN21	GEYSRRWIBLWTRK-UHFFFAOYSA-N	No	1.1	124.01	0
26518	94-93-9			C16H16N2O2	C1=CC=C(C(=C1)C=NCCN=CC2=CC=CC=C2O)O	VEUMANXWQDHAJV-UHFFFAOYSA-N	No	2.1	268.121	0
129761386	octylpyridinium hexafluorophosphate			C13H22F6NP	CCCCCCCC[N+]1=CC=CC=C1.F[P-](F)(F)(F)(F)F	INJAIFUMMHPCQW-UHFFFAOYSA-N	Yes	NA	337.139	0
11256560	ABT-102			C21H24N4O	CC(C)(C)C1=CC2=C(C=C1)C(CC2)NC(=O)NC3=CC=CC4=C3C=NN4	TYOYXJNGINZFET-GOSISDBHSA-N	No	4.2	348.195	0
9870304	GW 9578			C26H34F2N2O3S	CCCCCCCN(CCC1=CC=C(C=C1)SC(C)(C)C(=O)O)C(=O)NC2=C(C=C(C=C2)F)F	KYQNYMXQHLMADB-UHFFFAOYSA-N	No	6.8	492.226	0
52918385	APR-246			C10H17NO3	COCC1(C(=O)C2CCN1CC2)CO	BGBNULCRKBVAKL-UHFFFAOYSA-N	No	-0.1	199.121	0
8882	CYCLOPENTENE			C5H8	C1CC=CC1	LPIQUOYDBNQMRZ-UHFFFAOYSA-N	No	1.9	68.063	0
134827478	Gln-Cys-Gln-Cys-Ala-Val-Glu-Gly-Gly-Leu			C39H66N12O15S2	CC(C)CC(C(=O)O)NC(=O)CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(CCC(=O)N)NC(=O)C(CS)NC(=O)C(CCC(=O)N)N	GROGIWLXSZHEDO-PWWWUJKFSA-N	No	-6.8	1006.421	0
9826744	Ibipinabant	D09349		C23H20Cl2N4O2S	CN=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4	AXJQVVLKUYCICH-OAQYLSRUSA-N	No	5.3	486.068	0
66553204	JD-5037			C27H27Cl2N5O3S	CC(C)C(C(=O)N)N=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4	GTCSIQFTNPTSLO-RPWUZVMVSA-N	No	5.7	571.121	0
25210976	ELPAMOTIDE	D09995		C47H76N16O13	CCC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)N	ZAJHBCDPAUKEPU-GIKXZWSFSA-N	No	-6	1072.578	0
12044976	S-Lenalidomide			C13H13N3O3	C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N	GOTYRUGSSMKFNF-JTQLQIEISA-N	No	-0.5	259.096	0
12127311	2,3,5,6-tetrafluoropyridin-4-ol			C5HF4NO	C1(=C(NC(=C(C1=O)F)F)F)F	OYRHEJZOLQEJFB-UHFFFAOYSA-N	No	1.4	166.999	0
11112918	2'-MeO-BDE-28			C13H9Br3O2	COC1=C(C=CC(=C1)Br)OC2=C(C=C(C=C2)Br)Br	IKWXAFNDTMCBJV-UHFFFAOYSA-N	No	5.5	435.813	0
6731	Quinoline Yellow			C18H11NO2	C1=CC=C2C(=C1)C=CC(=N2)C3C(=O)C4=CC=CC=C4C3=O	IZMJMCDDWKSTTK-UHFFFAOYSA-N	No	3.4	273.079	0
5282455	Rosuvastatin calcium	D01915		C44H54CaF2N6O12S2	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Ca+2]	LALFOYNTGMUKGG-BGRFNVSISA-L	Yes	NA	1000.284	0
7962	METHYLCYCLOHEXANE			C7H14	CC1CCCCC1	UAEPNZWRGJTJPN-UHFFFAOYSA-N	No	3.6	98.11	0
9877269	EAK16-II			C68H118N20O25	CC(C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)N	QWYQPPSJHMFLPQ-BAVVLCHISA-N	No	-18.9	1614.858	0
44462738	UNII-52EG7RFE6Y			C24H26N8O2	CC(C)N1CC2CC1CN2C3=CC=C(C=C3)NC4=NC=C(N5C4=NC=N5)C6=COC(=C6)C(=O)N	YBFGSJUVEOYPIS-OALUTQOASA-N	No	2.5	458.218	0
9851365	Carfentanil citrate	D03405		C30H38N2O10	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	ZSLYVCXNFQPCGT-UHFFFAOYSA-N	Yes	NA	586.253	0
9873591	GIH6X0GHAP			C31H48N4O4S2	CC(C)(C)OC(=O)N1CSCC1C(=O)NC(CSCC2CCCCC2)C(=O)NC3CCN(CC3)CC4=CC=CC=C4	KCVLHOGZZRHCEW-SVBPBHIXSA-N	No	5.5	604.312	0
5282337	Ro 61-8048	C14126		C17H15N3O6S2	COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC	NDPBMCKQJOZAQX-UHFFFAOYSA-N	No	3.2	421.04	0
70440	Triethylmethylammonium			C7H18N+	CC[N+](C)(CC)CC	SEACXNRNJAXIBM-UHFFFAOYSA-N	No	1.4	116.144	1
122198225	caffeic acid sulfate			C9H6O7S-2	C1=CC(=C(C=C1C=CC(=O)O)OS(=O)(=O)[O-])[O-]	VWQNTRNACRFUCQ-DUXPYHPUSA-L	No	1.1	257.983	-2
129848993	hydroxyphenylpropionic acid sulfate			C9H10O6S	CC(C1=CC=C(C=C1)O)C(=O)OS(=O)(=O)O	UGGQLIIKYGIJBP-UHFFFAOYSA-N	No	1	246.02	0
20849046	dihydroxyphenylpropionic acid			C9H10O4	C1=CC=C(C=C1)CC(C(=O)O)(O)O	XQKJQIUZEFAGFC-UHFFFAOYSA-N	No	0.4	182.058	0
129848958	dihydroxyphenylpropionic acid sulfate			C9H10O7S	CC(C1=C(C=C(C=C1)O)O)C(=O)OS(=O)(=O)O	NUGWFURKMMOZOQ-UHFFFAOYSA-N	No	0.7	262.015	0
10359957	UNII-W918223VQ6			C19H19NO5	COC1=CC2=C(C=C1)C(=CN2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC	UZJVBXKFBQNDTQ-UHFFFAOYSA-N	No	3.3	341.126	0
46207586	ILORASERTIB	D10423		C25H21FN6O2S	C1=CC(=CC(=C1)F)NC(=O)NC2=CC=C(C=C2)C3=CSC4=C3C(=NC=C4C5=CN(N=C5)CCO)N	WPHKIQPVPYJNAX-UHFFFAOYSA-N	No	3	488.143	0
56952016	Felotaxel			C50H64N2O15	CC1=C2C3C(C4(C(CC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=CC=CC=C6)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)O)C)OC(O3)CN8CC9CC8CO9	GZMARNNFOHRGHP-LMQLISCGSA-N	No	3.1	932.431	0
5748605	cladrin		HMDB0130362	C17H14O5	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)OC	VFZIJLPRJAQGFO-UHFFFAOYSA-N	No	2.8	298.084	0
129716083	NA			C17H14O6	COC1=C2C(=CC(=C1)O)OC(=C(C2=O)C3=CC=C(C=C3)O)OC	RZCFWJCECOLPGT-UHFFFAOYSA-N	No	2.6	314.079	0
21874557	Vipadenant	D09991		C16H15N7O	CC1=C(C=CC(=C1)CN2C3=NC(=NC(=C3N=N2)C4=CC=CO4)N)N	HQSBCDPYXDGTCL-UHFFFAOYSA-N	No	1.4	321.134	0
6918410	T-1095			C26H28O11	CC1=CC(=C(C(=C1)OC2C(C(C(C(O2)COC(=O)OC)O)O)O)C(=O)CCC3=CC4=C(C=C3)OC=C4)O	BXNCIERBDJYIQT-PRDVQWLOSA-N	No	2.7	516.163	0
23669629	Sodium biselenite			HNaO3Se	O[Se](=O)[O-].[Na+]	OHYAUPVXSYITQV-UHFFFAOYSA-M	Yes	NA	151.899	0
455262	7-O-Methylrosmanol			C21H28O5	CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)OC)O)O	XNPVHIQPSAZTLC-APZTZJSISA-N	No	3.9	360.194	0
10382993	Royleanonic acid			C20H26O5	CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2)(C)C)C(=O)O)O	LFNJOAMWXNMXHJ-FKIZINRSSA-N	No	3	346.178	0
8157	OCTADECYLTRICHLOROSILANE			C18H37Cl3Si	CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl	PYJJCSYBSYXGQQ-UHFFFAOYSA-N	No	NA	386.173	0
10151874	Valoneic acid bilactone			C21H10O13	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5=C(C(=C(C=C5C(=O)O)O)O)O	BPAOAXAAABIQKR-UHFFFAOYSA-N	No	1.4	470.012	0
68933	Sulfaperin	D07240		C11H12N4O2S	CC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	DZQVFHSCSRACSX-UHFFFAOYSA-N	No	0.3	264.068	0
49763030	1268882-43-4			C8H8N2O2	C1C2C1C3=C(C2)C(=NN3)C(=O)O	CUTZNERBKDMLAP-QWWZWVQMSA-N	No	0.6	164.059	0
114748	Peramine			C12H17N5O	CN1C(=CN2C=CC=C2C1=O)CCCN=C(N)N	GQWWGRUJOCIUKI-UHFFFAOYSA-N	No	-0.6	247.143	0
10485805	SMTP-7			C51H68N2O10	CC(=CCCC(=CCCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)CCCC(C(=O)O)N4CC5=C6C(=C(C=C5C4=O)O)CC(C(O6)(C)CCC=C(C)CCC=C(C)C)O)O)O)C)C)C	CRNDCHORWGDFGR-XYHIKERESA-N	No	8.9	868.487	0
102401696	DHLHZn			C14H20N3NaO3S2Zn	C1=C(NC=N1)CC(C(=O)[O-])N=C(CCCCC(CC[S-])S)[O-].[Na+].[Zn+2]	GLGKCICLFLDJDO-ZFYUWLNGSA-K	Yes	NA	429.014	0
6437058	Dinophysistoxin 1		HMDB0030442	C45H70O13	CC1CCC2(C(CCCO2)C)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	CLBIEZBAENPDFY-ZHACJKMWSA-N	No	3.8	818.482	0
44137675	1173900-33-8			C22H24N4O4	CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3C(=O)O)N4CCOCC4	IRTDIKMSKMREGO-OAHLLOKOSA-N	No	2	408.18	0
129627666	Cordierite			Al4Mg2O18Si5	[O-][Si]12O[Al](O[Al](O1)O[Si]([O-])([O-])O[Al]3O[Al]4O[Si](=O)O[Si](O4)(O3)[O-])O[Si](=O)O2.[Mg+2].[Mg+2]	JSKIRARMQDRGJZ-UHFFFAOYSA-N	Yes	NA	583.689	0
6540717	Dehydroandrographolide succinate			C28H36O10	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC(=O)CCC(=O)O)OC(=O)CCC(=O)O	YTHKMAIVPFVDNU-GPTWTFMPSA-N	No	2.7	532.231	0
16760352	Ac-LVK-CHO			C19H36N4O4	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCCN)C=O)NC(=O)C	OTTJZKCAGFGFNW-UHFFFAOYSA-N	No	0.4	384.274	0
442173	Bakkenolide A	C09350		C15H22O2	CC1CCCC2C1(CC3(C2)C(=C)COC3=O)C	OVXAYHNZXBOVPV-QMGNLALYSA-N	No	3.5	234.162	0
5281437	Costunolide	C09382		C15H20O2	CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C	HRYLQFBHBWLLLL-AHNJNIBGSA-N	No	2.1	232.146	0
71367300	1-Nitroso-L-tryptophan			C11H11N3O3	C1=CC=C2C(=C1)C(=CN2N=O)CC(C(=O)O)N	WBQJTPDOGLYTBE-VIFPVBQESA-N	No	-1.5	233.08	0
9834253	NO-arginine			C6H13N5O3	C(CC(C(=O)O)N)CN=C(N)NN=O	DFSJTMFCAJNYBY-BYPYZUCNSA-N	No	-3.5	203.102	0
167582	16873-13-5			C8H21NO4S	CC[N+](CC)(CC)CC.OS(=O)(=O)[O-]	CREVBWLEPKAZBH-UHFFFAOYSA-M	Yes	NA	227.119	0
9796304	2-hydroxyoleic acid			C18H34O3	CCCCCCCCC=CCCCCCCC(C(=O)O)O	JBSOOFITVPOOSY-KTKRTIGZSA-N	No	6.5	298.251	0
10871573	Deoxycalyciphylline B			C22H31NO2	CC1CN2C3C(CCC4C3=CCC4)C5(C6(C2C1CC6)CCC(=O)O5)C	NGQSEZXJVMCXSC-AJXLCOHYSA-N	No	3.5	341.235	0
5351180	CYTARABINE HYDROCHLORIDE			C9H14ClN3O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.Cl	KCURWTAZOZXKSJ-UHFFFAOYSA-N	Yes	NA	279.062	0
16737207	SP-203			C13H6F2N2S	C1=C(C=C(C=C1C#N)F)C#CC2=CSC(=N2)CF	WTLBLIGPXACYET-UHFFFAOYSA-N	No	3	260.022	0
16738340	2-(fluoromethyl)-4-(2-(trimethylsilyl)ethynyl)thiazole			C9H12FNSSi	C[Si](C)(C)C#CC1=CSC(=N1)CF	MPSLAORBOHTBIY-UHFFFAOYSA-N	No	NA	213.044	0
53421699	Benzene,1-fluoro-3,5-diiodo-			C6H3FI2	C1=C(C=C(C=C1I)I)F	GFZSQOZKFAENLH-UHFFFAOYSA-N	No	3.3	347.831	0
137003	1,3-Dibromo-5-fluorobenzene			C6H3Br2F	C1=C(C=C(C=C1Br)Br)F	ASWYHZXKFSLNLN-UHFFFAOYSA-N	No	3.9	253.857	0
145924	Seleno-D,L-ethionine			C6H13NO2Se	CC[Se]CCC(C(=O)O)N	ALIZQKUHKVLOFI-UHFFFAOYSA-N	No	NA	211.011	0
133383	isovalerylglutamic acid		HMDB0000726	C10H17NO5	CC(C)CC(=O)NC(CCC(=O)O)C(=O)O	HCVIJONZMYVLAW-ZETCQYMHSA-N	No	-0.6	231.111	0
9898619	Depreotide	D03687		C65H96N16O12S2	CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C)CCSCC(=O)NCC(C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)N)N	XXXSJQLZVNKRKX-YQRDHHIGSA-N	No	0.6	1356.684	0
16742532	CHEMBL577046			C18H28N5O7PS	C1CCC(CC1)CCSC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)COP(=O)(O)O)O)O	HJGUFLXUXLYGLH-LSCFUAHRSA-N	No	0.4	489.145	0
22809234	l-glutamine l-asparagine			C9H18N4O6	C(CC(=O)N)C(C(=O)O)N.C(C(C(=O)O)N)C(=O)N	WNBBONCQSHHDII-BHFSHLQUSA-N	Yes	NA	278.123	0
688659	3,6-Dihydroxyflavone		HMDB0134546	C15H10O4	C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=CC(=C3)O)O	XHLOLFKZCUCROE-UHFFFAOYSA-N	No	3	254.058	0
56069	(R)-Bicalutamide			C18H14F4N2O4S	CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	LKJPYSCBVHEWIU-KRWDZBQOSA-N	No	2.3	430.061	0
185498	Molybdenum, ion(Mo2 )		HMDB0001302	Mo+2	[Mo+2]	MMVYPOCJESWGTC-UHFFFAOYSA-N	No	NA	97.905	2
23699544	Azilsartan kamedoxomil	D08865		C30H23KN4O8	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)[N-]5)C(=O)OCC6=C(OC(=O)O6)C.[K+]	IHWFKDWIUSZLCJ-UHFFFAOYSA-M	Yes	NA	606.115	0
7566837	10H-chromeno[3,2-b]pyridin-10-one			C12H7NO2	C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC=N3	YAUODDQCNOBEDJ-UHFFFAOYSA-N	No	2.2	197.048	0
5284650	4-Hydroxystilbene	C14763		C14H12O	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)O	QVLMUEOXQBUPAH-VOTSOKGWSA-N	No	4.1	196.089	0
53756415	dimethoxycinnamic acid			C11H12O4	COC(=C(C(=O)O)OC)C1=CC=CC=C1	DEUFHLFQPMURDV-UHFFFAOYSA-N	No	1.8	208.074	0
6857802	909725-61-7			C16H27N2O4P	CCCCCCC1=CC(=CC=C1)NC(=O)C(CCP(=O)(O)O)N	FWJRVGZWNDOOFH-OAHLLOKOSA-N	No	-0.6	342.171	0
2459	Thiobutarit			C7H13NO3S2	CC(C)(C(=O)NC(CS)C(=O)O)S	VUAFHZCUKUDDBC-UHFFFAOYSA-N	No	0.4	223.034	0
14080393	reduced riboflavin	C01007		C17H22N4O6	CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(CO)O)O)O	SGSVWAYHEWEQET-SCRDCRAPSA-N	No	-1.2	378.154	0
24806572	Antofloxacin Hydrochloride			C18H22ClFN4O4	CC1COC2=C(C(=C(C3=C2N1C=C(C3=O)C(=O)O)N)F)N4CCN(CC4)C.Cl	OESOQRSLLMARQW-FVGYRXGTSA-N	Yes	NA	412.131	0
44258969	Multiflorin A			C29H32O16	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O	KXOPSQZLBRPJGX-RHTLDPNOSA-N	No	-0.4	636.169	0
5319938	Multiflorin B	C17600		C27H30O15	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	ZCSDEGFPWXFQLB-WRHRXROUSA-N	No	-0.4	594.158	0
23624908	Glycidyl Linoleate			C21H36O3	CCCCCC=CCC=CCCCCCCCC(=O)OCC1CO1	LOGTZDQTPQYKEN-HZJYTTRNSA-N	No	6.6	336.266	0
44567123	Methyl kulonate			C31H48O4	CC(=CCCC(C1C(CC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)OC)C	ZLOYHDGVJFCYJK-RLIKWOGQSA-N	No	6.4	484.355	0
10950762	Dubione B			C30H44O4	CC(=C)C1CCC(C(=O)O1)C2C(CC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C)O	YCJCYIJUVKYWES-WOALYQRUSA-N	No	5.9	468.324	0
129638267	aminoethylcysteine ketimine			C5H13N3OS	CC(C(CS)(C(=O)N)N)N	RUHGXEGFSPSRNK-UHFFFAOYSA-N	No	-2.1	163.078	0
6425567	Aminoethylcysteine ketimine decarboxylated dimer			C9H12N2OS2	C1CSC2=C(N1)C(=O)N3C2CSCC3	AAFINAHKSLUCFK-UHFFFAOYSA-N	No	0.5	228.039	0
83184	1,2,3,4-Tetrahydrophthalazine			C8H10N2	C1C2=CC=CC=C2CNN1	STIWEDICJHIFJT-UHFFFAOYSA-N	No	0.6	134.084	0
21668723	Geyerline			C38H50N2O11	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC(=O)C)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	JBEXWLNBXSCEPW-RNNMQTRDSA-N	No	1	710.341	0
5480200	Pafuramidine			C20H20N4O3	CON=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NOC)N)N	UKOQVLAXCBRRGH-UHFFFAOYSA-N	No	3.2	364.154	0
129849279	1,2-bis-palmitoyl-3-chloropropanediol			C35H67ClO4	CCCCCCCCCCCCCCCC(=O)C(CCl)C(C(=O)CCCCCCCCCCCCCCC)(O)O	SSXFJHVQYPTKSC-UHFFFAOYSA-N	No	13.5	586.473	0
10199199	Desmethylsibutramine			C16H24ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)NC	PLXKZKLXYHLWHR-UHFFFAOYSA-N	No	5	265.16	0
68230	Flindersine	C10679		C14H13NO2	CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C	PXNMNABLQWUMCX-UHFFFAOYSA-N	No	2	227.095	0
25045	2-DODECANOL			C12H26O	CCCCCCCCCCC(C)O	XSWSEQPWKOWORN-UHFFFAOYSA-N	No	5.1	186.198	0
66988	Octadecyl isocyanate			C19H37NO	CCCCCCCCCCCCCCCCCCN=C=O	QWDQYHPOSSHSAW-UHFFFAOYSA-N	No	9.8	295.288	0
2781852	6-chlorobenzo[d]isoxazol-3-ol			C7H4ClNO2	C1=CC2=C(C=C1Cl)ONC2=O	SJAPSPJRTQCDNO-UHFFFAOYSA-N	No	1.8	168.993	0
154379	57964-39-3			C14H14N2	CC(C#N)C1CCC(C2=CC=CC=C12)C#N	FDTQTOKRWQJRAC-UHFFFAOYSA-N	No	2.6	210.116	0
135409453	Tegaserod	D06056		C16H23N5O	CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC	IKBKZGMPCYNSLU-RGVLZGJSSA-N	No	2.6	301.19	0
135250	4-Hydroxyphenytoin glucuronide		HMDB0060769	C21H20N2O9	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	RCYKZSJKDMUDIE-MXYJCWFVSA-N	No	0.2	444.117	0
102046779	AV-65			C7H6N4O5	C1=C(OC(=C1)[N+](=O)[O-])C(=O)C=NNC(=O)N	ZYZWWSFXMYRUPF-UHFFFAOYSA-N	No	0.6	226.034	0
66142	Diaethiphenum			C30H50Cl2N2O2	CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC=C(C=C2)OCCN(CC)CC.Cl.Cl	SIZRPIFUDMQNNJ-UHFFFAOYSA-N	Yes	NA	540.325	0
97283	10-Methoxycamptothecin			C21H18N2O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OC)O	KLFJSYOEEYWQMR-NRFANRHFSA-N	No	1	378.122	0
4457	Neriifolin			C30H46O8	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O	VPUNMTHWNSJUOG-UHFFFAOYSA-N	No	2.1	534.319	0
362706	2-(2-(2-Aminoethoxy)ethoxy)acetic acid			C6H13NO4	C(COCCOCC(=O)O)N	RUVRGYVESPRHSZ-UHFFFAOYSA-N	No	-3.7	163.084	0
11481862	CHEMBL227853			C15H16N2O	CC1=CC=CC(=N1)C#CC2=CC(=NOC)CCC2	CNNZLFXCUQLKOB-BMRADRMJSA-N	No	2.4	240.126	0
129639051	N-acetylaspartate choline			C16H35N3O7	CC(=O)NC(CC(=O)[O-])C(=O)[O-].C[N+](C)(C)CCO.C[N+](C)(C)CCO	KCOOUMLUHJTAGB-FHNDMYTFSA-L	Yes	NA	381.248	0
101657566	Tauro-alpha-muricholic acid			C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	XSOLDPYUICCHJX-QQXJNSDFSA-N	No	2.6	515.292	0
101543865	Ilaprazole sulfone			C19H18N4O3S	CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)OC	VKIMQHKFWOTNOJ-UHFFFAOYSA-N	No	2.3	382.11	0
11726520	ISOMITRAPHYLLINE			C21H24N2O4	CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O	JMIAZDVHNCCPDM-NWQITLLVSA-N	No	1.6	368.174	0
25868	4-Amino-1-butanol			C4H11NO	C(CCO)CN	BLFRQYKZFKYQLO-UHFFFAOYSA-N	No	-1.1	89.084	0
480951	Apicidin A			C33H47N5O5	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)CCCCCC(=O)CC	BHYPIIUJEQHYIP-FFSUGSTCSA-N	No	4.1	593.358	0
17242	OXYDISULFOTON	C19009		C8H19O3PS3	CCOP(=S)(OCC)SCCS(=O)CC	UPUGLJYNCXXUQV-UHFFFAOYSA-N	No	1.7	290.023	0
17241	DISULFOTON SULFONE			C8H19O4PS3	CCOP(=S)(OCC)SCCS(=O)(=O)CC	BKVJOVPVLOJPKJ-UHFFFAOYSA-N	No	1.9	306.018	0
24723	Demeton-S	C18978		C8H19O3PS2	CCOP(=O)(OCC)SCCSCC	GRPRVIYRYGLIJU-UHFFFAOYSA-N	No	2.3	258.051	0
17239	Demeton-S Sulfone			C8H19O5PS2	CCOP(=O)(OCC)SCCS(=O)(=O)CC	VMXCTQSDRPKAOC-UHFFFAOYSA-N	No	0.1	290.041	0
102490533	Blonanserin D			C21H26ClN3	C1CCCC2=C(CC1)C(=CC(=N2)N3CCNCC3)C4=CC=C(C=C4)Cl	GKKJVGVYRYGEHD-UHFFFAOYSA-N	No	5.2	355.182	0
208924	Arimoclomol			C14H20ClN3O3	C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])Cl)O	SGEIEGAXKLMUIZ-CYBMUJFWSA-N	No	1.2	313.119	0
377339	1-Deoxynojirimycin hydrochloride			C6H14ClNO4	C1C(C(C(C(N1)CO)O)O)O.Cl	ZJIHMALTJRDNQI-UHFFFAOYSA-N	Yes	NA	199.061	0
102212421	Thienorphine			C31H39NO4S	CC(CCC1=CC=CS1)(C2CC34CCC2(C5C36CCN(C4CC7=C6C(=C(C=C7)O)O5)CC8CC8)OC)O	WTGSHWLSWVFVAH-HRHGHGIZSA-N	No	5.3	521.26	0
5220470	139115-91-6			C9H19NO4	CC(C)(C)OC(=O)NCCOCCO	KSFVNEXYCULLEJ-UHFFFAOYSA-N	No	0.1	205.131	0
46926355	Maytansinoid DM4			C39H56ClN3O10S	CC1=CC=CC(C2(CC(C(C3C(O3)(C(CC(=O)N(C4=C(C(=CC(=C4)C1)OC)Cl)C)OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C)(C)C)OC(=O)N2)O)OC	SVVGCFZPFZGWRG-OTKBOCOUSA-N	No	3.6	793.337	0
102051890	o-(pentafluorobenzyloxycarbonyl)-benzoyl chloride			C15H6ClF5O3	C1=CC=C(C(=C1)C(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F)C(=O)Cl	ASHVVYANNYKDLV-UHFFFAOYSA-N	No	4.3	363.993	0
57376524	Cyclohexyldimethylammonium acetate			C10H21NO2	CC(=O)[O-].C[NH+](C)C1CCCCC1	LDQFAGZKMFMHFS-UHFFFAOYSA-N	Yes	NA	187.157	0
72801	23978-09-8			C18H36N2O6	C1COCCOCCN2CCOCCOCCN1CCOCCOCC2	AUFVJZSDSXXFOI-UHFFFAOYSA-N	No	-1	376.257	0
160665	5alpha-cyprinol	C16890		C27H48O5	CC(CCCC(CO)CO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	JNMALBXXJSWZQY-BBBUMGABSA-N	No	4	452.35	0
101601854	Cyprinol sulfate			C27H48O8S	CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	KAOLEMQCYWHOJQ-QUAUAEOJSA-N	No	3.7	532.307	0
4660557	Bromantane			C16H20BrN	C1C2CC3CC1CC(C2)C3NC4=CC=C(C=C4)Br	LWJALJDRFBXHKX-UHFFFAOYSA-N	No	5	305.078	0
8946	2,2,4-TRIMETHYL-1,3-PENTANEDIOL			C8H18O2	CC(C)C(C(C)(C)CO)O	JCTXKRPTIMZBJT-UHFFFAOYSA-N	No	1.4	146.131	0
23284	6846-50-0		HMDB0059777	C16H30O4	CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C	OMVSWZDEEGIJJI-UHFFFAOYSA-N	No	4.7	286.214	0
520687	16-kaurene		HMDB0035394	C20H32	CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C	ONVABDHFQKWOSV-UHFFFAOYSA-N	No	6.9	272.25	0
443465	Kaur-16-en-18-ol	C11872		C20H32O	CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)CO	TUJQVRFWMWRMIO-XRNRSJMDSA-N	No	5.5	288.245	0
11741711	methyl arachidonoyl fluorophosphonate			C21H34FO4P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OP(=O)(OC)F	WWXLQPFZWFVCBL-ZKWNWVNESA-N	No	6.6	400.218	0
440582	(S)-Cheilanthifoline	C05174		C19H19NO4	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)O	FVXCQULKSPVRPK-HNNXBMFYSA-N	No	2.8	325.131	0
120698	Capnoidine	C09372		C20H17NO6	CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3	IYGYMKDQCDOMRE-QZTJIDSGSA-N	No	2.6	367.106	0
485186	Egonol		HMDB0034279	C19H18O5	COC1=C2C(=CC(=C1)CCCO)C=C(O2)C3=CC4=C(C=C3)OCO4	VOLZBKQSLGCZGC-UHFFFAOYSA-N	No	3.7	326.115	0
74960882	Egonol gentiobioside		HMDB0034281	C31H38O15	COC1=C2C(=CC(=C1)CCCOC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C=C(O2)C5=CC6=C(C=C5)OCO6	NBGJGWFIDMDCAW-UHFFFAOYSA-N	No	0	650.221	0
3032311	Thioneine			C9H15N3O2S	C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-]	SSISHJJTAXXQAX-UHFFFAOYSA-N	No	0.3	229.088	0
21158582	Nonadecadienoic Acid			C19H34O2	CCCCCCCCCCCCCCC=CC=CC(=O)O	ABCNOPCASVAZFN-GKIXDJALSA-N	No	8.2	294.256	0
134823887	UNII-G18HAS9LKM			C24H29N3O8	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C.C(C(C(=O)O)O)(C(=O)O)O	XKKPTCVQEJZDGT-WXJUTALTSA-N	Yes	NA	487.195	0
44397500	864445-54-5			C21H22ClNO	CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3Cl	YDINKDBAZJOSLV-UHFFFAOYSA-N	No	5.6	339.139	0
16049783	914458-26-7			C26H24FNO	CCCCCN1C=C(C=C1C2=CC=CC=C2F)C(=O)C3=CC=CC4=CC=CC=C43	WYNZPDDTQGVCLZ-UHFFFAOYSA-N	No	6.7	385.184	0
128834	Chalepensin	C09165		C16H14O3	CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O	FYCCCUNGXGKNJV-UHFFFAOYSA-N	No	4.3	254.094	0
101145056	Sargaquinoic acid			C27H36O4	CC1=CC(=O)C=C(C1=O)CC=C(C)CCC=C(C)CCC=C(CCC=C(C)C)C(=O)O	IKUIJYZNRMQNBM-PIIINLNPSA-N	No	6.6	424.261	0
10202734	Sargahydroquinoic acid			C27H38O4	CC1=CC(=CC(=C1O)CC=C(C)CCC=C(C)CCC=C(CCC=C(C)C)C(=O)O)O	ASCPFLQSHKBTRD-FWXQPYBBSA-N	No	7.8	426.277	0
100916010	Cerebroside D			C43H81NO9	CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=C(C)CCCCCCCCC)O)O	RIZIAUKTHDLMQX-PFFLVVKUSA-N	No	11.3	755.591	0
55651	Spiradoline mesylate [USAN]	D05907		C23H34Cl2N2O5S	CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl.CS(=O)(=O)O	FHEZDPDAYTVKKG-JLBKCEDKSA-N	Yes	NA	520.157	0
9869929	Avanafil	D03217		C23H26ClN7O3	COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCCC4CO)Cl	WEAJZXNPAWBCOA-INIZCTEOSA-N	No	2.6	483.179	0
11038340	Homobrassinolide			C29H50O6	CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O	HJIKODJJEORHMZ-NNPZUXBVSA-N	No	5.2	494.361	0
348483	Uzarin			C35H54O14	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O	COIUWGNHAYDCDZ-UHFFFAOYSA-N	No	-0.5	698.351	0
92760	Uzarigenin			C23H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O	XZTUSOXSLKTKJQ-CIXPXFMPSA-N	No	2.6	374.246	0
208007	Xysmalorin			C35H52O14	CC12CCC(CC1=CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O	BPYRVOCFRMKMIP-VNHOZMEZSA-N	No	-0.7	696.336	0
120762	Allouzarigenin			C23H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O	XZTUSOXSLKTKJQ-APYKUEBJSA-N	No	2.6	374.246	0
22844379	5-diphosphoglucose			C6H14O12P2	C(C(C(C(C(C=O)O)O)O)OP(=O)(O)OP(=O)(O)O)O	STDWHPYQLDCNBQ-SLPGGIOYSA-N	No	-5.6	339.996	0
10198648	Balenine		HMDB0005769	C10H16N4O3	CN1C=C(N=C1)CC(C(=O)O)NC(=O)CCN	SLRNWACWRVGMKD-QMMMGPOBSA-N	No	-4	240.122	0
101874087	LASSBio-596			C18H18N2O3S	C1CSCCN1C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O	AJBZLYRSUVIICB-UHFFFAOYSA-N	No	2.8	342.104	0
18377836	tetrazoline			CH4N4	C1NNN=N1	PZJFUNZDCRKXPZ-UHFFFAOYSA-N	No	0.4	72.044	0
133633	L-741,626			C20H21ClN2O	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CC3=CNC4=CC=CC=C43	LLBLNMUONVVVPG-UHFFFAOYSA-N	No	3.7	340.134	0
21584046	trichloroacetimidate			C2HCl3NO-	C(=N)(C(Cl)(Cl)Cl)[O-]	UPQQXPKAYZYUKO-UHFFFAOYSA-M	No	2.4	159.912	-1
65367	Trimethylsilyl trifluoromethanesulfonate			C4H9F3O3SSi	C[Si](C)(C)OS(=O)(=O)C(F)(F)F	FTVLMFQEYACZNP-UHFFFAOYSA-N	No	NA	221.999	0
9976563	Grifolic acid			C23H32O4	CC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)CCC=C(C)C)O	QPIZDZGIXDKCRC-JTCWOHKRSA-N	No	7.3	372.23	0
57009	BR 90			C21H32N2O3	CCC(C1=CC=CC=C1)(C(=O)NCCCN2CCCCC2)C(=O)OCC	MIDYJGWCFUCIHA-UHFFFAOYSA-N	No	3.6	360.241	0
70678987	Gadobutrol		HMDB0015649	C18H31GdN4O9	C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]	ZPDFIIGFYAHNSK-YYLIZZNMSA-K	Yes	NA	605.133	0
24848074	GLIPIZIDE AND METFORMIN HYDROCHLORIDE			C25H39ClN10O4S	CC1=NC=C(N=C1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3.CN(C)C(=N)N=C(N)N.Cl	FMUIDSCDMUNUQP-UHFFFAOYSA-N	Yes	NA	610.256	0
2723869	3-Amino-5-mercapto-1,2,4-triazole			C2H4N4S	C1(=NC(=S)NN1)N	WZUUZPAYWFIBDF-UHFFFAOYSA-N	No	-0.8	116.016	0
135449331	Eltrombopag olamine	D03978		C29H36N6O6	CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)C.C(CO)N.C(CO)N	DJMJHIKGMVJYCW-UHFFFAOYSA-N	Yes	NA	564.27	0
100020	Thaliporphine			C20H23NO4	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC	SAERKXUSZPTMCQ-UHFFFAOYSA-N	No	2.6	341.163	0
5691	C23H24O8			C23H24O8	CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC)C)C	QDLHCMPXEPAAMD-UHFFFAOYSA-N	No	1.2	428.147	0
135445697	8-Pcpt-cgmp			C16H15ClN5O7PS	C1C2C(C(C(O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O	ZDJHIEHUVPCEDK-IDTAVKCVSA-N	No	-0.4	487.012	0
5887	PROMAZINE HYDROCHLORIDE	D00797		C17H21ClN2S	CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31.Cl	JIVSXRLRGOICGA-UHFFFAOYSA-N	Yes	NA	320.111	0
135399346	1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol			C12H10N4O	CC1=CC(=CC=C1)N2C3=C(C=N2)C(=O)NC=N3	SOGRRZBOUJOGPU-UHFFFAOYSA-N	No	1.4	226.085	0
99904	Deoxyelephantopin			C19H20O6	CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2	JMUOPRSXUVOHFE-UHFFFAOYSA-N	No	2.4	344.126	0
3208	11,14-Eicosadienoicacid			C20H36O2	CCCCCC=CCC=CCCCCCCCCCC(=O)O	XSXIVVZCUAHUJO-UHFFFAOYSA-N	No	7.9	308.272	0
11336941	Methyl Carnosate			C21H30O4	CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)OC)O)O	IIJLVJMZYPZQLW-YCRPNKLZSA-N	No	5.2	346.214	0
40469870	carnosate			C20H27O4-	CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)[O-])O)O	QRYRORQUOLYVBU-VBKZILBWSA-M	No	5.5	331.191	-1
430943	NODOSIN			C20H26O6	CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C	WZYJEEIAFBHYJS-UHFFFAOYSA-N	No	1.5	362.173	0
3800204	Protopanaxadiol		HMDB0035777	C30H52O3	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C	PYXFVCFISTUSOO-UHFFFAOYSA-N	No	7.2	460.392	0
61011	104-78-9			C7H18N2	CCN(CC)CCCN	QOHMWDJIBGVPIF-UHFFFAOYSA-N	No	0.4	130.147	0
21115113	3' azidothymidine			C10H13N5O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)(N=[N+]=[N-])O	UJQBOUAGWGVOTI-XSSZXYGBSA-N	No	-0.2	283.092	0
129691410	cortisol aspartate			C25H33NO9	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)CC5(C34C)OC(=O)CC(C(=O)O5)N)O	RKYWUSXXMBUODC-IVOUMFDXSA-N	No	-0.2	491.216	0
23673451	Lithium thiocyanate			CLiNS	[Li+].C(#N)[S-]	ZJZXSOKJEJFHCP-UHFFFAOYSA-M	Yes	NA	64.991	0
11978695	CHEMBL462942			C12H5Br5O2	C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C(=C2O)Br)Br)Br	FSIJSYKTNOYMTQ-UHFFFAOYSA-N	No	6.6	579.617	0
74490	2-Methoxyphenothiazine			C13H11NOS	COC1=CC2=C(C=C1)SC3=CC=CC=C3N2	DLYKFPHPBCTAKD-UHFFFAOYSA-N	No	4.1	229.056	0
115060	Toosendanin			C30H38O11	CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O	NAHTXVIXCMUDLF-SLWGVJJJSA-N	No	0.7	574.241	0
24884221	12626-36-7			Cd2SSe	S=[Cd].[Se]=[Cd]	FLKKRQHWJLNAKZ-UHFFFAOYSA-N	Yes	NA	337.695	0
12111950	lupeolic acid			C30H48O3	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)O)C)C	NYJYXELDYSTZFI-XSDHLHMPSA-N	No	9.1	456.36	0
21830793	CUMI-101			C19H27N5O3	CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=CC=CC=C3OC	MEKSQRMXWZHFIP-UHFFFAOYSA-N	No	1.8	373.211	0
5150855	(methylideneamino)thiourea			C2H5N3S	C=NNC(=S)N	WRMIJRQJYVDWRZ-UHFFFAOYSA-N	No	1.1	103.02	0
11592228	AZD8848			C29H43N7O5	CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CCCN(CCCN3CCOCC3)CC4=CC=CC(=C4)CC(=O)OC	FEFIBEHSXLKJGI-UHFFFAOYSA-N	No	2.3	569.333	0
15736674	Verbascoside A			C31H40O16	CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)OC(=O)C=CC6=CC=C(C=C6)OC	RTCISXKUWWQSRF-FKGKEHBJSA-N	No	-1.7	668.232	0
21864263	lanthanum silicate			La2O9Si3	[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[La+3].[La+3]	CLANMSCYFXTZKY-UHFFFAOYSA-N	Yes	NA	505.698	0
3048146	D 245			C18H20ClN3O2S	CN1CCCC(C1)OC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	VEIIKUABGAGKBM-UHFFFAOYSA-N	Yes	NA	377.096	0
173511	Omptp			C25H28Cl2NO2P	C1COCCN1CC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.Cl.[Cl-]	VJIWUDJPZJHIKM-UHFFFAOYSA-M	Yes	NA	475.123	0
18301	benzo[a]pyrene-3,6-dione			C20H10O2	C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C=CC5=O)C2=O	MYRYNZSMCVOJHZ-UHFFFAOYSA-N	No	4.3	282.068	0
11717001	GDC-0879			C19H18N4O2	C1CC(=NO)C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO	DEZZLWQELQORIU-RELWKKBWSA-N	No	1.7	334.143	0
167961	W-84 dibromide			C32H44Br2N4O4	C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2=CC=CC=C2C1=O)CCCN3C(=O)C4=CC=CC=C4C3=O.[Br-].[Br-]	DZRJZDQAGMZGGA-UHFFFAOYSA-L	Yes	NA	708.171	0
91810636	UNII-A432W914YR			C23H28N4O6S	CC1=CC2=C(S1)N(C3=CC=CC=C3N=C2N4CCN(CC4)C)C5C(C(C(C(O5)C(=O)O)O)O)O	GAMKTHIOQWRUNL-ZFORQUDYSA-N	No	-1.2	488.173	0
27409	Terallethrin			C17H24O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)(C)C)CC=C	MIZYPRIEDMSCAC-UHFFFAOYSA-N	No	4.2	276.173	0
10560	2-Butanethiol			C4H10S	CCC(C)S	LOCHFZBWPCLPAN-UHFFFAOYSA-N	No	1.8	90.05	0
25230662	1125780-41-7			C21H16F3N3O3	CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)C(F)(F)F	WACDHHMEVMSODJ-UHFFFAOYSA-N	No	3.7	415.114	0
193450	2-(4'-Diethylaminophenyl)benzothiazole			C17H18N2S	CCN(CC)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2	ADRCREMWPUFGDU-UHFFFAOYSA-N	No	5.1	282.119	0
9806490	DENDROGENIN A			C32H55N3O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)NCCC5=CN=CN5)C	AVFNYTPENXWWCA-BULFVYHESA-N	No	7.3	513.429	0
69661	12-Aminododecanoic acid			C12H25NO2	C(CCCCCC(=O)O)CCCCCN	PBLZLIFKVPJDCO-UHFFFAOYSA-N	No	-0.5	215.189	0
56841702	Flirt			C21H16Cl2N4O3	CC1=CN=C2C(=C1)C=CC(=C2C(=O)O)Cl.C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl	FQPPVRBDGWOFJS-UHFFFAOYSA-N	Yes	NA	442.06	0
84759	quinazolin-4-ylamine			C8H7N3	C1=CC=C2C(=C1)C(=NC=N2)N	DRYRBWIFRVMRPV-UHFFFAOYSA-N	No	1.3	145.064	0
60382	109934-52-3			C20H22N2	C1CCN(CC1)CC2=CN(C3=CC=CC=C32)C4=CC=CC=C4	PTXKHFUJNGYOTL-UHFFFAOYSA-N	No	4.3	290.178	0
3820	kenpaullone			C16H11BrN2O	C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)Br	QQUXFYAWXPMDOE-UHFFFAOYSA-N	No	3.3	326.005	0
216301	Elomotecan			C29H32ClN3O4	CCC1(CC(=O)OCC2=C1C=C3C4=NC5=CC(=C(C=C5C(=C4CN3C2=O)CN6CCC(CC6)C)C)Cl)O	KAQREZSTQZWNAG-GDLZYMKVSA-N	No	2.8	521.208	0
10666346	homocamptothecin			C21H18N2O4	CCC1(CC(=O)OCC2=C1C=C3C4=NC5=CC=CC=C5C=C4CN3C2=O)O	PAEZRCINULFAGO-OAQYLSRUSA-N	No	0.7	362.127	0
11488705	MK-9470			C29H32FN3O3	CC1=CN=C(C=C1)OC(C)(C)C(=O)NC(C)C(CC2=CC=C(C=C2)OCCF)C3=CC=CC(=C3)C#N	XIYPJXKEMLKFMD-HFZDXXHNSA-N	No	5.6	489.243	0
6438138	Isocupressic acid			C20H32O3	CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C	DOYKMKZYLAAOGH-DOEMEAPXSA-N	No	4.6	320.235	0
6436877	Agathic acid			C20H30O4	CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C	QYCOHMYDSOZCQD-GWEOMKHGSA-N	No	4.8	334.214	0
207511	AF 46			C14H25N7	CN1CCN(CC1)CC2=NC(=NC(=N2)N)N3CCCCC3	WVOFKCSIJHHMBM-UHFFFAOYSA-N	No	0.6	291.217	0
442072	LYSERGAMIDE	C09160		C16H17N3O	CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N	GENAHGKEFJLNJB-QMTHXVAHSA-N	No	1.6	267.137	0
135564928	Mirodenafil (dihydrochloride)			C26H39Cl2N5O5S	CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC.Cl.Cl	CKPHITUXXABKDL-UHFFFAOYSA-N	Yes	NA	603.205	0
105005	Thallium(1+)			Tl+	[Tl+]	ZLUSCZLCHQSJRU-UHFFFAOYSA-N	No	NA	204.974	1
125132	64431-96-5			C11H26N2O6	C(CNC(CO)(CO)CO)CNC(CO)(CO)CO	HHKZCCWKTZRCCL-UHFFFAOYSA-N	No	-4.6	282.179	0
156414	Canertinib			C24H25ClFN5O3	C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4	OMZCMEYTWSXEPZ-UHFFFAOYSA-N	No	3.9	485.163	0
19284	DIHEPTYL PHTHALATE	C14575		C22H34O4	CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC	JQCXWCOOWVGKMT-UHFFFAOYSA-N	No	8	362.246	0
3055168	Rivoglitazone	D05739		C20H19N3O4S	CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4	XMSXOLDPMGMWTH-UHFFFAOYSA-N	No	3.1	397.11	0
11933	3,3'-DICHLOROBENZIDINE DIHYDROCHLORIDE			C12H12Cl4N2	C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl	BXAONUZFBUNTQR-UHFFFAOYSA-N	Yes	NA	325.973	0
136798	3-Phenylisoxazole			C9H7NO	C1=CC=C(C=C1)C2=NOC=C2	ZBRDJMFLJXFIGJ-UHFFFAOYSA-N	No	2	145.053	0
589311	5-Phenyloxazole			C9H7NO	C1=CC=C(C=C1)C2=CN=CO2	YPYPBEGIASEWKA-UHFFFAOYSA-N	No	2	145.053	0
12260139	3-phenyl-1,2,4-oxadiazole			C8H6N2O	C1=CC=C(C=C1)C2=NOC=N2	JJBDWBUEPCGFMN-UHFFFAOYSA-N	No	1.8	146.048	0
11525740	Pazopanib hydrochloride	D05380		C21H24ClN7O2S	CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N.Cl	MQHIQUBXFFAOMK-UHFFFAOYSA-N	Yes	NA	473.14	0
53741802	Docosadienoic acid			C22H40O2	CCCCCCCCCCCCCCCCCC=CC=CC(=O)O	CVCXSNONTRFSEH-UHFFFAOYSA-N	No	9.8	336.303	0
6918736	Rigosertib	D10154		C21H25NO8S	COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC(=O)O	OWBFCJROIKNMGD-BQYQJAHWSA-N	No	2.5	451.13	0
9820073	Apricoxib	D08657		C19H20N2O3S	CCOC1=CC=C(C=C1)C2=CC(=CN2C3=CC=C(C=C3)S(=O)(=O)N)C	JTMITOKKUMVWRT-UHFFFAOYSA-N	No	3.2	356.119	0
9874874	229634-98-4			C39H55NO10	CCN(CC)CC1=CC(=C(C=C1)OCCC2CCC3C2(CCC4C3C(CC5=C4C=CC(=C5)O)C)C)OC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	VOHOCSJONOJOSD-SCIDSJFVSA-N	Yes	NA	697.383	0
14589	Dibenzosuberone			C15H12O	C1CC2=CC=CC=C2C(=O)C3=CC=CC=C31	BMVWCPGVLSILMU-UHFFFAOYSA-N	No	4	208.089	0
131810	Reveromycin A			C36H52O11	CCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)O	ZESGNAJSBDILTB-UHFFFAOYSA-N	No	5.9	660.351	0
60167973	Armillarisin succinate			C16H14O8	CC(=O)C1=CC2=C(C=C(C=C2COC(=O)CCC(=O)O)O)OC1=O	XAMQJJBRQFSVTG-UHFFFAOYSA-N	No	0.6	334.069	0
66550842	Mudelta			C32H37Cl2N5O5	CC1=CC(=CC(=C1CC(C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)C(C)C3=NC=C(N3)C4=CC=CC=C4)N)C)C(=O)N.Cl.Cl	YFUUQKJOCLQHMZ-ISJKLOBTSA-N	Yes	NA	641.217	0
45268455	MK-7246			C21H21FN2O4S	CN(C1CCC2=C(C3=CC=CC=C3N2C1)CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F	JTCAGRAKUAAYDY-OAHLLOKOSA-N	No	2.8	416.121	0
151193	Vatalanib succinate			C24H21ClN4O4	C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.C(CC(=O)O)C(=O)O	LLDWLPRYLVPDTG-UHFFFAOYSA-N	Yes	NA	464.125	0
78159	Tetrabromophenol blue	C20588		C19H6Br8O5S	C1=C(C=C(C(=C1Br)O)Br)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)Br	QPMIVFWZGPTDPN-UHFFFAOYSA-N	No	8.8	985.332	0
3060580	B 870			C16H24Cl3N2O4P	C1=CC=C(C=C1)C(=O)OCCCNP(=O)(N(CCCl)CCCl)OCCCl	NGZLHPSFEGSWLO-UHFFFAOYSA-N	No	3.1	444.054	0
60699	TOPOTECAN HYDROCHLORIDE	D02168		C23H24ClN3O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O.Cl	DGHHQBMTXTWTJV-BQAIUKQQSA-N	Yes	NA	457.14	0
53308121	ELND-006			C20H14F5N3O2S	C1CC1C2C3=C(C4=CC(=C(C=C4N2S(=O)(=O)C5=CC=C(C=C5)C(F)(F)F)F)F)NN=C3	XODSHWXKSMPDRP-LJQANCHMSA-N	No	4	455.073	0
76703	1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1h-pyrrole-3-carboxamide			C9H16N2O2	CC1(C=C(C(N1O)(C)C)C(=O)N)C	GMXOTWPDUBXCMS-UHFFFAOYSA-N	No	-0.2	184.121	0
59929	N-Desethyl Milnacipran			C13H18N2O	CCNC(=O)C1(CC1CN)C2=CC=CC=C2	UVKUMJGXPDEXSQ-YPMHNXCESA-N	No	0.8	218.142	0
29128	Benzimidazole carbamate			C8H7N3O2	C1=CC=C2C(=C1)NC(=N2)NC(=O)O	WEYSQARHSRZNTC-UHFFFAOYSA-N	No	1.2	177.054	0
363128	JUSTICIDIN E			C20H12O6	C1C2=C(C=C3C=C4C(=CC3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1	VSMWRDYVLPCABE-UHFFFAOYSA-N	No	3.8	348.063	0
159982	Justicidin A	C10633		C22H18O7	COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC	ANFSXHKDCKWWDB-UHFFFAOYSA-N	No	4	394.105	0
67181802	l-arginine l-proline			C11H23N5O4	C1CC(NC1)C(=O)O.C(CC(C(=O)O)N)CN=C(N)N	XHJCZVGOQPGVEW-RZVRUWJTSA-N	Yes	NA	289.175	0
7723	4-Chlorobenzyl chloride			C7H6Cl2	C1=CC(=CC=C1CCl)Cl	JQZAEUFPPSRDOP-UHFFFAOYSA-N	No	3.2	159.985	0
58031837	fk1706			C44H69NO13	CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC(=O)C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC	DHEMNTLAGYUASY-PQPWSKHJSA-N	No	1.3	819.477	0
3038497	Fospropofol disodium	D04257		C13H19Na2O5P	CC(C)C1=C(C(=CC=C1)C(C)C)OCOP(=O)([O-])[O-].[Na+].[Na+]	LWYLQNWMSGFCOZ-UHFFFAOYSA-L	Yes	NA	332.077	0
21477441	SCHEMBL8861225			C13H10O5	C1=CC(=C(C(=C1)O)C(=O)C2=CC(=CC(=C2)O)O)O	GZEGXIHIBGTJNO-UHFFFAOYSA-N	No	2.4	246.053	0
60202036	3,4,5,3',5'-Pentahydroxybenzophenone			C13H10O6	C1=C(C=C(C=C1O)O)C(=O)C2=CC(=C(C(=C2)O)O)O	FGTXPFGSZSWCSF-UHFFFAOYSA-N	No	1.5	262.048	0
60202037	3,5,3',5'-Tetrahydroxy-4-methoxybenzophenone			C14H12O6	COC1=C(C=C(C=C1O)C(=O)C2=CC(=CC(=C2)O)O)O	ZMEPVHKWSQXZFS-UHFFFAOYSA-N	No	1.8	276.063	0
5281663	1,3,5-Trihydroxyxanthone	C10094		C13H8O5	C1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)O	XESIWQIMUSNPRO-UHFFFAOYSA-N	No	2.4	244.037	0
5377089	1,3,8-Trihydroxyxanthone			C13H8O5	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3O2)O)O	USKKTSTUBVKGIU-UHFFFAOYSA-N	No	2.4	244.037	0
17992688	ethylenediamine chloride			C2H7ClN2	C(C(N)Cl)N	GNSQPMMGUIWQJX-UHFFFAOYSA-N	No	-0.9	94.03	0
5277586	Mesuol			C24H24O5	CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O	IWUNXYBEJCJQHB-UHFFFAOYSA-N	No	5.6	392.162	0
12559292	nitronyl nitroxide			C7H13N2O2-	CC1(C([N+](=CN1[O-])[O-])(C)C)C	MYYKQWHUBNWRNG-UHFFFAOYSA-N	No	-0.5	157.098	-1
5311200	158985-00-3			C18H19ClN4	C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)Cl	OGJGQVFWEPNYSB-UHFFFAOYSA-N	No	3.4	326.13	0
13800313	Diversin			C19H20O4	CC(=C)CC(=O)C=C(C)CCOC1=CC2=C(C=C1)C=CC(=O)O2	MHBHKIGMBRHPJH-SDNWHVSQSA-N	No	4.3	312.136	0
5311336	Oxitropium			C19H26NO4+	CC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C	NVOYVOBDTVTBDX-AJOZEELJSA-N	No	1.7	332.186	1
129908636	Maraviroc and AMD3100			C57H95F2N13O	CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C.C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3	VMLVEFDKTVESJJ-HLOPAKKZSA-N	Yes	NA	1015.775	0
10368812	AZD-4877			C28H33N5O2S	CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C(=NS3)C)C(=O)N2CC4=CC=CC=C4)C(C)C	SMFXSYMLJDHGIE-UHFFFAOYSA-N	No	4.5	503.235	0
24771368	JNJ-39220675			C21H24FN3O2	C1CC(C1)N2CCCN(CC2)C(=O)C3=CN=C(C=C3)OC4=CC=C(C=C4)F	IQOWHZHNGJXGHG-UHFFFAOYSA-N	No	3.4	369.185	0
5368010	Crotetamide	D07755		C12H22N2O2	CCC(C(=O)N(C)C)N(CC)C(=O)C=CC	LSAMUAYPDHUBQD-RMKNXTFCSA-N	No	1.4	226.168	0
5369258	CROPROPAMIDE	D07754		C13H24N2O2	CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC	CYZWCBZIBJLKCV-RMKNXTFCSA-N	No	1.9	240.184	0
129633658	sphingosine phosphate			C18H34NO6P	CCCCCCCCCCCCCC=CC(C1(C2(OP(=O)(O1)O2)O)N)O	SOGWBHKEBPGVDB-UMAVUMIISA-N	No	4.7	391.212	0
312822	Dihydrobrassicasterol		HMDB0034224	C28H48O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	SGNBVLSWZMBQTH-UHFFFAOYSA-N	No	8.8	400.371	0
125835	CP 47497			C21H34O2	CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O	ZWWRREXSUJTKNN-AEFFLSMTSA-N	No	6.7	318.256	0
129675850	epoxyoctadecenoic acid			C18H32O3	C1=C(O1)CCCCCCCCCCCCCCCC(=O)O	WIKPIIPFLUXQSG-UHFFFAOYSA-N	No	6.5	296.235	0
23678829	Polacrilin potassium			C14H15KO2	CC(=C)C(=O)[O-].C=CC1=CC=CC=C1C=C.[K+]	WVWZXTJUCNEUAE-UHFFFAOYSA-M	Yes	NA	254.071	0
6432069	propioloyl			C3HO	C#C[C]=O	NONQAKWUTFTDMS-UHFFFAOYSA-N	No	0.2	53.003	0
114872	Tanax [Italian]			C54H99ClI2N6O6	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC.CN(C)C=O.C[N+](C)(C)C1CCC(CC1)CC2CCC(CC2)[N+](C)(C)C.Cl.[I-].[I-]	XDNBGBASBLCTIN-UHFFFAOYSA-L	Yes	NA	1216.54	0
71850	Mebezonium			C19H40N2+2	C[N+](C)(C)C1CCC(CC1)CC2CCC(CC2)[N+](C)(C)C	GSTUMYVOFKPZNS-UHFFFAOYSA-N	No	3.9	296.319	2
71849	Mebezonium Iodide			C19H40I2N2	C[N+](C)(C)C1CCC(CC1)CC2CCC(CC2)[N+](C)(C)C.[I-].[I-]	CWPAAKNARYMZLM-UHFFFAOYSA-L	Yes	NA	550.128	0
69091200	2-hydroxyethyl aspartamide			C6H13N3O3	C(CO)NC(=O)C(CC(=O)N)N	LFJAQMVCRLUOTJ-BYPYZUCNSA-N	No	-3.2	175.096	0
9815689	2-OCTYL CYANOACRYLATE			C12H19NO2	CCCCCCC(C)OC(=O)C(=C)C#N	CQVWXNBVRLKXPE-UHFFFAOYSA-N	No	3.9	209.142	0
6915719	Nordihydromorphine			C16H19NO3	C1CC(C2C34C1C(CC5=C3C(=C(C=C5)O)O2)NCC4)O	HVQUMOKQAJNIKK-ZTYRTETDSA-N	No	1.4	273.136	0
76470655	3-methyl-1-phenyl-2-(phenylseleno)oct-2-en-1-one			C21H24OSe	CCCCCC(=C(C(=O)C1=CC=CC=C1)[Se]C2=CC=CC=C2)C	GIOALAAIVRGFPL-UHFFFAOYSA-N	No	NA	372.099	0
53983521	1-Hydroxypyrrolidine-3-carboxylic acid			C5H9NO3	C1CN(CC1C(=O)O)O	JZXANYITMLZXFM-UHFFFAOYSA-N	No	-2.8	131.058	0
23247895	ganoderic acid F			C32H42O9	CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)C	BWCNWXLKMWWVBT-AIMUVTGPSA-N	No	2.3	570.283	0
131149	76330-20-6			C6H13NO8S	C(C(C(C(C(C=O)N)OS(=O)(=O)O)O)O)O	GXYKBDAKQXPXFV-SLPGGIOYSA-N	No	-6.4	259.036	0
21133161	Emeramide			C12H16N2O2S2	C1=CC(=CC(=C1)C(=O)NCCS)C(=O)NCCS	JUTBAVRYDAKVGQ-UHFFFAOYSA-N	No	1.1	284.065	0
95435678	Dihydro-mephedrone			C11H17NO	CC1=CC=C(C=C1)C(C(C)NC)O	DUESQFQLBNOCIT-MWLCHTKSSA-N	No	1.3	179.131	0
85946816	alumina n			C5H10Al	C1CC[Al]CC1	UBYDQBJKUOIDGZ-UHFFFAOYSA-N	No	NA	97.06	0
101558844	2,4,6-Tribromo-3-(2,4-dibromophenoxy)phenol			C12H5Br5O2	C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C(=C2Br)O)Br)Br	MUFSTOWGGMYKSQ-UHFFFAOYSA-N	No	6.6	579.617	0
102457011	4-(2,4,5-Tribromophenoxy)-2,5-dibromophenol			C12H5Br5O2	C1=C(C(=CC(=C1Br)OC2=CC(=C(C=C2Br)Br)Br)Br)O	DWHXHKFPOOTWTR-UHFFFAOYSA-N	No	6.6	579.617	0
136180065	Sodium folinate			C20H21N7Na2O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]	FSDMNNPYPVJNAT-RIWFDJIXSA-L	Yes	NA	517.13	0
6857599	oxaliplatine			C8H16N2O4Pt+2	C1CCC(C(C1)N)N.C(=O)(C(=O)O)O.[Pt+2]	ZROHGHOFXNOHSO-BNTLRKBRSA-N	Yes	NA	399.076	2
6448	BORNYL ACETATE			C12H20O2	CC(=O)OC1CC2CCC1(C2(C)C)C	KGEKLUUHTZCSIP-UHFFFAOYSA-N	No	3.3	196.146	0
21593891	Caribbean ciguatoxin 1			C62H92O19	CC1CC2C(CC3C(O2)CC(C4(C(O3)CC5(C(O4)CCC6C(O5)(CCC(O6)(CO)O)C)C)C)O)OC7CC8C(C(CC9C(O8)CC=CCC2C(O9)C=CCC3C(O2)C=CC2C(O3)CC3C(O2)CC2C(O3)CC(CCO2)O)O)(OC7C1)C	WFCQOYJANLJDGJ-AWRGGPNBSA-N	No	3	1140.623	0
100919466	SC-120			C33H30N2O7	C1OC2=C(O1)C=C(C=C2)C3C(C(C(N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5)C6=CC7=C(C=C6)OCO7)O)O	XAMCLMSMGLTWSF-ZRTHHSRSSA-N	No	3.9	566.205	0
22522	Tris(2-chloropropyl) phosphate			C9H18Cl3O4P	CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl	GTRSAMFYSUBAGN-UHFFFAOYSA-N	No	2.6	326.001	0
16218345	ZnAF-2			C34H28N4O5	C1=CC=NC(=C1)CN(CCNC2=CC(=C(C=C2)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)CC6=CC=CC=N6	CORIVNRIBACDOQ-UHFFFAOYSA-N	No	1.1	572.206	0
24530	HYDRAZOIC ACID			HN3	N=[N+]=[N-]	JUINSXZKUKVTMD-UHFFFAOYSA-N	No	1.7	43.017	0
6914605	Ampicilloic Acid			C16H21N3O5S	CC1(C(NC(S1)C(C(=O)O)NC(=O)C(C2=CC=CC=C2)N)C(=O)O)C	KDAWOPKDXRJNHV-MPPDQPJWSA-N	No	-4.2	367.12	0
4284720	BW-723C86			C16H18N2OS	CC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)N	ALFGDCNSEBJYSP-UHFFFAOYSA-N	No	3	286.114	0
5310939	Ezatiostat			C27H35N3O6S	CCOC(=O)C(CCC(=O)NC(CSCC1=CC=CC=C1)C(=O)NC(C2=CC=CC=C2)C(=O)OCC)N	GWEJFLVSOGNLSS-WPFOTENUSA-N	No	2.7	529.225	0
25063260	Ezatiostat hydrochloride	D08917		C27H36ClN3O6S	CCOC(=O)C(CCC(=O)NC(CSCC1=CC=CC=C1)C(=O)NC(C2=CC=CC=C2)C(=O)OCC)N.Cl	XJDYQYNYISTAMO-GFDYFVENSA-N	Yes	NA	565.201	0
139311	CHEMBL448735			C6H15NS	CC(C)CC(CS)N	GXEDNWSUKCJLLB-LURJTMIESA-N	No	1.3	133.093	0
3015937	1H-Pyrazole-4-carboxylic acid		HMDB0060760	C4H4N2O2	C1=C(C=NN1)C(=O)O	IMBBXSASDSZJSX-UHFFFAOYSA-N	No	-0.3	112.027	0
49857317	CHR-3996			C20H19FN6O2	C1C2C(C2NCC3=NC4=C(C=C3)C=C(C=C4)F)CN1C5=NC=C(C=N5)C(=O)NO	QRGHOAATPOLDPF-BYICEURKSA-N	No	1	394.155	0
155723	N-Anisoyl-GABA			C12H15NO4	COC1=CC=C(C=C1)C(=O)NCCCC(=O)O	DZTVZKSCFQIBMV-UHFFFAOYSA-N	No	1	237.1	0
135433642	8-oxo-7,8-dihydrodeoxyguanosine			C10H13N5O5	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O	HCAJQHYUCKICQH-YZNZAMEGSA-N	No	-2.6	283.092	0
10197655	Vanadium Nitrate			NO3V-	[N+](=O)([O-])[O-].[V]	UNDBACGBNSTMHX-UHFFFAOYSA-N	Yes	NA	112.932	-1
9890681	OZ-209			C17H27NO3	C1CC2(CCC1CN)OC3(C4CC5CC(C4)CC3C5)OO2	WAFZISBSKUIZLT-UHFFFAOYSA-N	No	2.6	293.199	0
440921	l-arabinofuranose	C06115	HMDB0012325	C5H10O5	C(C1C(C(C(O1)O)O)O)O	HMFHBZSHGGEWLO-HWQSCIPKSA-N	No	-2	150.053	0
6426709	H-PRO-GLY-OH			C7H12N2O3	C1CC(NC1)C(=O)NCC(=O)O	RNKSNIBMTUYWSH-YFKPBYRVSA-N	No	-3	172.085	0
129716995	trans-farnesylthiosalicylic acid			C22H36O3S	CCC(C)CCCC(C)CCCC(C)CSC1=CC=CC(=C1O)C(=O)O	HNGNBSFQWZPNTQ-UHFFFAOYSA-N	No	8.7	380.239	0
9824145	Ispronicline	D08935		C14H22N2O	CC(C)OC1=CN=CC(=C1)C=CCC(C)NC	RPCVIAXDAUMJJP-PZBABLGHSA-N	No	2.5	234.173	0
178052	Pozanicline	D09367		C11H16N2O	CC1=C(C=CC=N1)OCC2CCCN2	YRVIKLBSVVNSHF-JTQLQIEISA-N	No	1.3	192.126	0
3075702	Tebanicline			C9H11ClN2O	C1CNC1COC2=CN=C(C=C2)Cl	MKTAGSRKQIGEBH-SSDOTTSWSA-N	No	1.6	198.056	0
68274548	N-Desmethyltapentadol			C13H21NO	CCC(C1=CC(=CC=C1)O)C(C)CNC	PQQINTFVECNXLC-UHFFFAOYSA-N	No	3.1	207.162	0
53394295	2-Arachidonyl glycerol			C23H40O3	CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO	CUJUUWXZAQHCNC-UHFFFAOYSA-N	No	5.7	364.298	0
101916491	Spectrozyme PL			C33H57N10O7+	CCCCC(C(=O)NC(CC1CCC(CC1)O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCN=C(N)[NH-])C(=O)NC2=CC=C(C=C2)[N+](=O)O)N	POSVPUFMFPAKEF-OXIOEWDWSA-O	No	0	705.441	1
3034072	6-Mercaptonicotinamide			C6H6N2OS	C1=CC(=S)NC=C1C(=O)N	PWSJCBQLHHENIG-UHFFFAOYSA-N	No	-0.6	154.02	0
9843007	CHEMBL2035878			C22H25NO5	CC1=CC(=C2CCCC2=C1OC3=CC(=C(C=C3)O)C(C)C)NC(=O)CC(=O)O	DJHXUFXPDYXOPH-UHFFFAOYSA-N	No	4.8	383.173	0
5393152	3,7-dihydroxyflavone		HMDB0134547	C15H10O4	C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O	UWQJWDYDYIJWKY-UHFFFAOYSA-N	No	3	254.058	0
243611	6-nitro-4H-1,3-benzodioxine			C8H7NO4	C1C2=C(C=CC(=C2)[N+](=O)[O-])OCO1	RCVQOAMNZPWAIM-UHFFFAOYSA-N	No	1.2	181.038	0
111122	Vetrabutine	D08671		C20H27NO2	CN(C)C(CCCC1=CC=CC=C1)C2=CC(=C(C=C2)OC)OC	HEFVRVOEBZDOJU-UHFFFAOYSA-N	No	4.4	313.204	0
11794155	MSX-1			C20H20N4O4	COC1=CC=CC(=C1)C=CC2=NC3=C(N2)C(=O)N(C(=O)N3CCCO)CC#C	RRIILUCJSFIJRS-CMDGGOBGSA-N	No	1.7	380.148	0
183613	Annonareticin			C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-DACSEHCNSA-N	No	9.7	622.481	0
44306490	CHEMBL62800			C37H66O6	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O	URLVCROWVOSNPT-XOTOMLERSA-N	No	11.2	606.486	0
44591858	Squamostatin-A			C37H66O8	CCCCCCC(CCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCCCC3=CC(OC3=O)C)O)O)O)O	HKIHGTSLUYNNHM-QYGGFNKRSA-N	No	8	638.476	0
1241441	2,4-Thiazolidinedione, 5-benzylidene-			C10H7NO2S	C1=CC=C(C=C1)C=C2C(=O)NC(=O)S2	SGIZECXZFLAGBW-SOFGYWHQSA-N	No	2.2	205.02	0
84838	Gadolinium edta			C10H12GdN2O8-	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Gd+3]	PFKHAHJIBHFAIK-UHFFFAOYSA-J	Yes	NA	445.983	-1
4097	methantheline	C07849	HMDB0015075	C21H26NO3+	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13	GZHFODJQISUKAY-UHFFFAOYSA-N	No	3.3	340.191	1
129654429	diethyldithiocarbamate trihydrate			C5H17NO3S2	CCN(CC)C(=S)S.O.O.O	KYOBUEXQQCIAJH-UHFFFAOYSA-N	Yes	NA	203.065	0
142768	7,8-Dimethoxycoumarin			C11H10O4	COC1=C(C2=C(C=C1)C=CC(=O)O2)OC	CHBBSMUTOCUVDW-UHFFFAOYSA-N	No	1.9	206.058	0
88254973	111822-45-8			C12H23ClN4O2S	C1C2C(C(S1)CCCCC(=O)NCCN)NC(=O)N2.Cl	UWYKXZBFDOWDHO-GRIHUTHFSA-N	Yes	NA	322.123	0
5281234	Zeinoxanthin	C08590		C40H56O	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C	NBZANZVJRKXVBH-NHWXEJKLSA-N	No	12.3	552.433	0
171278	HHP lactam			C8H13NO2	CCC1=C(C(NC1=O)(C)O)C	BTIPRYZZYXEGPM-UHFFFAOYSA-N	No	0	155.095	0
216232	Ladirubicin			C29H31NO11S	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N6CC6)OS(=O)(=O)C	VMDWTZZCNDEKIO-CBNJBKGYSA-N	No	2.7	601.162	0
5281758	beta-Asarone	C10430		C12H16O3	CC=CC1=CC(=C(C=C1OC)OC)OC	RKFAZBXYICVSKP-WAYWQWQTSA-N	No	3	208.11	0
12204009	3-Aminopicolinaldehyde			C6H6N2O	C1=CC(=C(N=C1)C=O)N	QNJCRBZVUFRESB-UHFFFAOYSA-N	No	0.5	122.048	0
3781604	2-(Formylamino)pyridine			C6H6N2O	C1=CC=NC(=C1)NC=O	NOCSAAHHSOQRCI-UHFFFAOYSA-N	No	0.4	122.048	0
9895569	CHEMBL25628			C36H27BrO4S	COC1=CC=CC(=C1)C2=C(C(=CC(=C2)C3=CC=C(C=C3)C4=C(SC5=CC=CC=C54)CC6=CC=CC=C6)Br)OCC(=O)O	HQALDKFFRYFTKP-UHFFFAOYSA-N	No	10	634.081	0
53300379	Chemistry 10			C44H49N5O5	C1CC(N(C1)CC(CC2=CC=CC=C2)N3CC(N(C(=O)C3=O)CCC4=CC=CC=C4)CC5=CC=C(C=C5)O)CN6C(CNC(=O)C6=O)CC7=CC=CC=C7	HLNYIAPJLJSOQM-GTKRZRNESA-N	No	6.6	727.373	0
177023	Helioxanthin			C20H12O6	C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1	JUBRYHUFFFYTGR-UHFFFAOYSA-N	No	3.8	348.063	0
5281867	SAVININ	C10880		C20H16O6	C1C(C(=CC2=CC3=C(C=C2)OCO3)C(=O)O1)CC4=CC5=C(C=C4)OCO5	CMJGAYUQSLJSCR-ULIPXBITSA-N	No	3.6	352.095	0
3000926	UC-781			C17H18ClNO2S	CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)OCC=C(C)C	YZHIXLCGPOTQNB-UHFFFAOYSA-N	No	4.9	335.075	0
86417	Fluquinconazole			C16H8Cl2FN5O	C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl	IJJVMEJXYNJXOJ-UHFFFAOYSA-N	No	4	375.009	0
61909	901-44-0	C14347		C19H24O4	CC(C)(C1=CC=C(C=C1)OCCO)C2=CC=C(C=C2)OCCO	UUAGPGQUHZVJBQ-UHFFFAOYSA-N	No	3.3	316.167	0
129634453	3'-diaminobenzidine tetrahydrochloride			C12H19Cl4N4-	C1=CC(=CC=C1C2=CC=C(C=C2)N)N.N[Cl-]N.Cl.Cl.Cl	KCRSMMZHRJNVAD-UHFFFAOYSA-N	Yes	NA	361.033	-1
5281522	Isocaryophyllene	C09691	HMDB0061779	C15H24	CC1=CCCC(=C)C2CC(C2CC1)(C)C	NPNUFJAVOOONJE-FLFDDASRSA-N	No	4.4	204.188	0
53318074	Cecropin AD			C180H306N52O47	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCCN)N	KELICFBECUJMQB-MZBYMJKYSA-N	No	-12.8	3949.319	0
160608	7-oxo-beta-sitosterol			C29H48O2	CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C	ICFXJOAKQGDRCT-ZIHMWMKCSA-N	No	8.3	428.365	0
4277	1,3-Dicyclohexylurea			C13H24N2O	C1CCC(CC1)NC(=O)NC2CCCCC2	ADFXKUOMJKEIND-UHFFFAOYSA-N	No	3	224.189	0
129680314	sodium gluconate sodium			C12H22Na2O14	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+].[Na+]	FMRFEDNKAXLENR-XRDLMGPZSA-L	Yes	NA	436.08	0
9841596	NE-100			C23H33NO2	CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2	YBLIQJGXRLZBCZ-UHFFFAOYSA-N	No	5.9	355.251	0
102348421	GNC92H2			C22H30NO6+	C[NH+]1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OCCCCCC(=O)O	SORJFXHTZLIBBZ-HLNWXESRSA-O	No	0.6	404.207	1
75997	15-Nonacosanone		HMDB0033190	C29H58O	CCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCC	FVKQALGTGOKSSK-UHFFFAOYSA-N	No	13.5	422.449	0
9548595	Citrostadienol	C11523		C30H50O	CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C	LPZCCMIISIBREI-JXMPMKKESA-N	No	9	426.386	0
101690	Cycloeucalenol	C02141		C30H50O	CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(=C)C(C)C)C	HUNLTIZKNQDZEI-PGFZVWMDSA-N	No	9.9	426.386	0
101761	Erythrodiol	C20945	HMDB0002360	C30H50O2	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C	PSZDOEIIIJFCFE-OSQDELBUSA-N	No	7.6	442.381	0
716098	UNII-IC997T2WZ9			C8H14N2O	CNC1C2CN3C1C(O2)CC3	OPMNROCQHKJDAQ-FKSUSPILSA-N	No	-0.4	154.111	0
70295845	hydroquinone a			C21H22Cl3N3O4	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2.C1=CC(=CC=C1O)O	LGXYUSPTGSGGIC-UHFFFAOYSA-N	Yes	NA	485.068	0
134827459	Tyr-Arg-Phe-Arg-AMC			C40H51N11O7	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=C(C=C4)O)N	XFZOQZZMHQVCDV-YDPTYEFTSA-N	No	0.2	797.397	0
39065	TOLIMIDONE	D06182		C11H10N2O2	CC1=CC(=CC=C1)OC2=CNC(=O)N=C2	HJQILFPVRNHTIG-UHFFFAOYSA-N	No	1.4	202.074	0
46848036	Flumatinib			C29H29F3N8O	CC1=C(C=C(C=N1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5	BJCJYEYYYGBROF-UHFFFAOYSA-N	No	3.4	562.242	0
46910592	Flumatinib mesylate			C30H33F3N8O4S	CC1=C(C=C(C=N1)NC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O	ZSASDYCFROUKTJ-UHFFFAOYSA-N	Yes	NA	658.23	0
91885409	SCR-7			C18H14N4OS	C1=CC=C(C=C1)C=NC2=C(NC(=S)NC2=O)N=CC3=CC=CC=C3	NEEVCWPRIZJJRJ-UHFFFAOYSA-N	No	2.6	334.089	0
6337635	Calcium Carbonate Phosphate			CCaO7P-5	C(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca]	TVGGAZNHHGKWIF-UHFFFAOYSA-I	Yes	NA	194.901	-5
57345635	UNII-GF985CJ2ES			C22H30N4O7S	C1CN(CC(N(CCOCCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O	VRELIIISCCUCHF-IBGZPJMESA-N	No	-4.7	494.184	0
46219137	UNII-RF25KI4RFP			C19H40N8O3	C1CNCC2(CNCCNCC(CN1)(CNCCNC2)N)NC(=O)CCCC(=O)O	CMDFUIYQUYRIHP-UHFFFAOYSA-N	No	-7.2	428.322	0
6394006	Sar chelate			C14H32N6	C1CNCC2CNCCNCC(CN1)CNCCNC2	NVOVSXGZALWAFS-UHFFFAOYSA-N	No	-2.3	284.269	0
11953367	Safotibant			C25H34N4O5S	CC1=CC(=CC(=C1S(=O)(=O)N(C)CCOCC(=O)N(C)CC2=CC=C(C=C2)C3=NCCN3)C)OC	AMTQCENHQIDBHQ-UHFFFAOYSA-N	No	1.6	502.225	0
165340	Calcium malate			C8H10CaO10	C(C(C(=O)[O-])O)C(=O)O.C(C(C(=O)[O-])O)C(=O)O.[Ca+2]	NVGFAQTYFPBKGP-UHFFFAOYSA-L	Yes	NA	305.99	0
497668	LMP-420			C10H15BClN5O2	B(CCCCCN1C=NC2=C1N=C(N=C2Cl)N)(O)O	SPLHPRPQTCQRGZ-UHFFFAOYSA-N	No	NA	283.101	0
6442617	Dehydrocurdione			C15H22O2	CC1CCC=C(CC(=O)C(=C(C)C)CC1=O)C	ZYPUZCWWTYIGFV-DSDFTUOUSA-N	No	2.8	234.162	0
14632997	Zedoarondiol		HMDB0036448	C15H24O3	CC(=C1CC2C(CCC2(C)O)C(CC1=O)(C)O)C	TXIKNNOOLCGADE-UHFFFAOYSA-N	No	1.6	252.173	0
5255901	Isocurcumenol		HMDB0036647	C15H22O2	CC1CCC2C13CC(=C(C)C)C(O3)(CC2=C)O	DEBDFZGNZTYPMF-UHFFFAOYSA-N	No	2.2	234.162	0
129818868	dimethoxyphenyl biguanide			C10H15N5O2	CON(C(=NC(=NC1=CC=CC=C1)N)N)OC	XIIVEISJKKEPTN-UHFFFAOYSA-N	No	0.6	237.123	0
8112	2-(2-Aminoethylamino)ethanol			C4H12N2O	C(CNCCO)N	LHIJANUOQQMGNT-UHFFFAOYSA-N	No	-1.7	104.095	0
2366465	15986-32-0			C5H4N4OS2	C12=C(NC(=S)N1)NC(=S)NC2=O	NDSUZZIWNBVBKW-UHFFFAOYSA-N	No	-0.7	199.983	0
11460221	244193-52-0			C12H23BF4N2	[B-](F)(F)(F)F.CCCCCCCCN1C=C[N+](=C1)C	GXZCAMSPWNHTAE-UHFFFAOYSA-N	Yes	NA	282.189	0
46781044	Clindamycin Sulfoxide			C18H34Cl2N2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)S(=O)C)O)O)O)C(C)Cl.Cl	BDSYDLWSVWOCSU-UEHJQROMSA-N	Yes	NA	476.151	0
5288573	ocimarin			C12H12O4	CC1=C(C(=O)OC2=C1C=CC(=C2)O)CCO	VCGFYFKJZGIZMX-UHFFFAOYSA-N	No	1.1	220.074	0
23643935	ocimumoside A			C47H91NO9	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CN)O)O)O)COC(=O)CCCCCCCCCCCCCCC	BZZSCXPOEAFLES-NUTCYAROSA-N	No	15.4	813.669	0
23643936	ocimumoside B			C47H88O15	CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC	LGYCXVJXWRPVSQ-PLEJJZNTSA-N	No	10.3	892.612	0
688827	3',4',5'-Trimethoxyflavonol			C18H16O6	COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=CC=CC=C3O2)O	MWFLTXAQDCOKEK-UHFFFAOYSA-N	No	3.3	328.095	0
201539	TOPICAINE			C26H37NO4	CCCCCCOC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OCCN(CC)CC)O	VTQHDICZORLCQT-UHFFFAOYSA-N	No	5.7	427.272	0
90805427	n-caproyl-l-prolyl-l-tyrosine			C20H28N2O5	CCCCCC(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O	BELXYLCQCHLEIB-IRXDYDNUSA-N	No	2.7	376.2	0
21407814	5-Bromo-3-(trifluoromethyl)-1H-indazole			C8H4BrF3N2	C1=CC2=NNC(=C2C=C1Br)C(F)(F)F	DSAREEUXBAIGHA-UHFFFAOYSA-N	No	3.2	263.951	0
11351021	LEXIBULIN	D10073		C24H30N6O2	CCCC(C1=CN=CC=C1)NC2=NC(=NC=C2C)C3=CC(=C(C=C3)NC(=O)NCC)OC	MTJHLONVHHPNSI-IBGZPJMESA-N	No	3.6	434.243	0
137213828	3,5-diethoxy-carbonyl-1,4-dihydrocollidine			C13H19NO3	CCOC1=C([N-]C(=CC=O)C(=[O+]CC)C1C)C	XGRMHOSCQVGFFA-UHFFFAOYSA-N	No	1.3	237.136	0
9909521	Chloro-APB hydrobromide			C19H21BrClNO2	C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl.Br	WLXGFAVTAAQOFH-UHFFFAOYSA-N	Yes	NA	409.044	0
10326556	Arg-Gly-Asp-D-Phe-Lys			C27H43N9O8	C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	VIOWWIDTZQCYFM-HAGHYFMRSA-N	No	-7.4	621.323	0
101801700	ESeroS-GS			C53H78N5NaO10S	CC1=C2C(=C(C(=C1C)OC(=O)C(CSCC(C(=O)NCC(=O)O)N=C(CCC(C(=O)O)N)[O-])C(=O)NCCC3=CNC4=CC=CC=C43)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C.[Na+]	KSMBBMDFGKCUGL-OFEMPKQLSA-M	Yes	NA	999.537	0
91667948	UNII-90SOR12GHG			C32H62O10	CCCCCCCCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO	DEKFZWMENCCOFU-LIKAHPKFSA-N	No	5.8	606.434	0
4516886	GW 1929			C30H29N3O4	CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4	QTQMRBZOBKYXCG-UHFFFAOYSA-N	No	6.4	495.216	0
66707439	nitroimidazo-oxazine			C5H2N4O3	C1=C2C(=NC=N2)ON=C1[N+](=O)[O-]	YVMGQODAKAHLHB-UHFFFAOYSA-N	No	0.3	166.013	0
5276454	(+)-Catechin 3-Gallate			C22H18O10	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	LSHVYAFMTMFKBA-PZJWPPBQSA-N	No	1.5	442.09	0
3056442	H 191			C15H24ClN	CCC(C1=CC=C(C=C1)C)N2CCCCC2.Cl	XLLOZLZUAHUSIH-UHFFFAOYSA-N	Yes	NA	253.16	0
16747741	(E)-N-[2-(3-Indolyl)ethyl]-3-(3,4-dihydroxyphenyl)acrylamide			C19H18N2O3	C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C=CC3=CC(=C(C=C3)O)O	LNKPAQNDSCOUPS-SOFGYWHQSA-N	No	3	322.132	0
96087	9H-Fluoren-1-ol			C13H10O	C1C2=CC=CC=C2C3=C1C(=CC=C3)O	PWFLISNWYDWJHX-UHFFFAOYSA-N	No	3.5	182.073	0
10032468	Actein			C37H56O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	NEWMWGLPJQHSSQ-PSDKAYTQSA-N	No	3.3	676.382	0
15462489	Cimiracemoside F			C37H56O11	CC1C2C(CC3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C)OC8(C1OC(C8O)(C)C)O	IHMRHYCBRKQAFU-IADXWLTJSA-N	No	2.2	676.382	0
6420173	GalA-GSL			C38H73NO9	CCCCCCCCCCCCCCCC(C(COC1C(C(C(C(O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O	IRPOZWRRAFKYMQ-LMIAXWKISA-N	No	11	687.529	0
428573	21668-77-9			C3H8O6S2	C(CS(=O)(=O)O)CS(=O)(=O)O	MGNVWUDMMXZUDI-UHFFFAOYSA-N	No	-1.6	203.976	0
6479267	SCY-635			C66H120N12O13S	CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)SCCN(C)C)C	AQHMBDAHQGYLIU-XNFHFXFQSA-N	No	7	1320.882	0
57331750	WJ-38			C19H15Cl2NO4	COC1=CC2=C(C=C1)N(C=C(C2=O)CC3=C(C(=CC=C3)Cl)Cl)CC(=O)O	PRLXNHMUQLWWRL-UHFFFAOYSA-N	No	4.4	391.038	0
159752	Triethanolamine acetate			C8H19NO5	CC(=O)O.C(CO)N(CCO)CCO	UPCXAARSWVHVLY-UHFFFAOYSA-N	Yes	NA	209.126	0
44197555	Dipterinyl calcium pentahydrate			C12H8CaN10O2	C1=CN=C2C(=N1)C(=NC(=N2)N)[O-].C1=CN=C2C(=N1)C(=NC(=N2)N)[O-].[Ca+2]	SZGUJHCRLDQJJJ-UHFFFAOYSA-L	Yes	NA	364.046	0
135402743	thio-DABO 3w			C18H20F2N2OS	CC1=C(N=C(NC1=O)SC2CCCC2)C(C)C3=C(C=CC=C3F)F	UBGUQYHIHIWAKK-UHFFFAOYSA-N	No	4.3	350.126	0
129709891	arginyl-fructosyl-glucose			C18H34N4O12	C(CC(C(=O)C(C(C(C(CO)O)O)O)(C(=O)C1(C(C(C(O1)CO)O)O)CO)O)N)CN=C(N)N	JEROBJSONOURKW-CUZOKIGDSA-N	No	-7.1	498.217	0
133	4-TRIMETHYLAMMONIOBUTANAL	C01149	HMDB0001345	C7H16NO+	C[N+](C)(C)CCCC=O	OITBLCDWXSXNCN-UHFFFAOYSA-N	No	0.1	130.123	1
6603857	GW2974			C23H21N7	CN(C)C1=NC=C2C(=C1)C(=NC=N2)NC3=CC4=C(C=C3)N(N=C4)CC5=CC=CC=C5	DYYZXRCFCVDSKD-UHFFFAOYSA-N	No	4	395.186	0
10511508	propyl adenine			C8H11N5	CCCC1=NC2=C(C(=N1)N)NC=N2	USCCECGPGBGFOM-UHFFFAOYSA-N	No	0.9	177.101	0
137240718	adenine fumarate			C9H5N5O4	C1=CC(=O)ON2C=NC3=C2C(=N)N=C(N3)OC1=O	TUALJJFQIRITLP-UHFFFAOYSA-N	No	-0.1	247.034	0
9915028	UNII-PN03VLW8WV			C30H48N2O6	CCCCN(CCCC)C(=O)CN1CC(C(C1CC(C)(C)CCC)C(=O)O)C2=CC3=C(C(=C2)OC)OCO3	OAEWNSKRLBVVBV-QSEAXJEQSA-N	No	4.1	532.351	0
57458928	JWH-398			C24H22ClNO	CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)Cl	IUWBHGFOHXVVKV-UHFFFAOYSA-N	No	6.9	375.139	0
880353	4-(5-formylfuran-2-yl)-3-methylbenzoic acid			C13H10O4	CC1=C(C=CC(=C1)C(=O)O)C2=CC=C(O2)C=O	FDTLOWDUZAUBOK-UHFFFAOYSA-N	No	2.3	230.058	0
882739	2-(2-bromo-4-formylphenoxy)acetic acid			C9H7BrO4	C1=CC(=C(C=C1C=O)Br)OCC(=O)O	PGUJGPKJZJCFJB-UHFFFAOYSA-N	No	1.7	257.953	0
14489338	Irene			C14H20	CC1CCC2=C(C1(C)C)C=CC(=C2)C	GICIECWTEWJCRE-UHFFFAOYSA-N	No	4.8	188.157	0
11377191	UNII-7EC9WBC6KF			C29H53INO4P	C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)I	ZOAIEFWMQLYMTF-UHFFFAOYSA-N	No	9.9	637.276	0
81782	1-Ethylpyrrolidine			C6H13N	CCN1CCCC1	ONQBOTKLCMXPOF-UHFFFAOYSA-N	No	1.4	99.105	0
14332898	4'-O-Methyl-(-)-epicatechin		HMDB0029179	C16H16O6	COC1=C(C=C(C=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)O	ZHDMPVIDHWJGTN-CZUORRHYSA-N	No	0.7	304.095	0
129634474	dimethylsphingosine			C20H37NO4	CCCCCCCCCCCCCC=CC(C(C(C=O)(C=O)O)N)O	JKBAAUMLHIUPKO-AWHXWDPHSA-N	No	4.4	355.272	0
66577045	Betadex Sulfobutyl Ether Sodium			C50H84Na2O41S2	C(CCS(=O)(=O)[O-])COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)OCCCCS(=O)(=O)[O-])O.[Na+].[Na+]	RGQYVQYXCZODQW-UHFFFAOYSA-L	Yes	NA	1450.372	0
68973741	Sulfanegen sodium			C6H6Na2O6S2	C1C(SCC(S1)(C(=O)[O-])O)(C(=O)[O-])O.[Na+].[Na+]	IGFDSWFONJCSSN-UHFFFAOYSA-L	Yes	NA	283.94	0
135453291	DPTA/NO			C6H17N5O2	C(CN)CN(CCCN)[N+](=NO)[O-]	DLNIKTWGBUNSSV-LUAWRHEFSA-N	No	-0.7	191.138	0
70303209	cepharanthine hydrochloride			C37H39ClN2O6	CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3.Cl	AMTNEEJSFSZAIY-XZVFQGBBSA-N	Yes	NA	642.25	0
54471663	trihydroxybenzylhydrazine			C7H10N2O3	C1=CC=C(C=C1)CN(N(O)O)O	XIUAXXLTCSHVAT-UHFFFAOYSA-N	No	0.5	170.069	0
49843900	Darexaban maleate	D09817		C31H34N4O8	CN1CCCN(CC1)C2=CC=C(C=C2)C(=O)NC3=C(C=CC=C3O)NC(=O)C4=CC=C(C=C4)OC.C(=CC(=O)O)C(=O)O	WHMPMUVISXATBH-BTJKTKAUSA-N	Yes	NA	590.238	0
90624	D-allo-Threonine	C12317		C4H9NO3	CC(C(C(=O)O)N)O	AYFVYJQAPQTCCC-PWNYCUMCSA-N	No	-2.9	119.058	0
80307	L-Alaninol			C3H9NO	CC(CO)N	BKMMTJMQCTUHRP-VKHMYHEASA-N	No	-1	75.068	0
471583	Asp-Asp			C8H12N2O7	C(C(C(=O)NC(CC(=O)O)C(=O)O)N)C(=O)O	FRYULLIZUDQONW-IMJSIDKUSA-N	No	-5	248.064	0
5116533	2-(benzoylthio)acetic acid			C9H8O3S	C1=CC=C(C=C1)C(=O)SCC(=O)O	VJRWULUDVUWCCQ-UHFFFAOYSA-N	No	1.9	196.019	0
151727	2-hydroxy-3-(2-methoxyphenoxy)propanoic acid		HMDB0060557	C10H12O5	COC1=CC=CC=C1OCC(C(=O)O)O	MXVBBOLVTSAHEX-UHFFFAOYSA-N	No	0.8	212.068	0
63705	B 114			C16H14Cl2N2O	CC1=C(C(=CC=C1)Cl)N2C(=NC3=CC=CC=C3C2=O)C.Cl	WKXHLEJTGXJGQI-UHFFFAOYSA-N	Yes	NA	320.048	0
23665582	SODIUM SORBATE			C6H7NaO2	CC=CC=CC(=O)[O-].[Na+]	LROWVYNUWKVTCU-STWYSWDKSA-M	Yes	NA	134.034	0
12896006	ethylamino			C2H5N	[CH2+]C[NH-]	KHWFNDACINYGNT-UHFFFAOYSA-N	No	-0.3	43.042	0
16739650	SB1317			C23H24N4O	CN1CC=CCCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C1	VXBAJLGYBMTJCY-NSCUHMNNSA-N	No	4.2	372.195	0
21971672	SCHEMBL913193			C9H17N3O2	C=CCC(=NC(CCCN)C(=O)O)N	BZPBTUSFOJLPQN-ZETCQYMHSA-N	No	-2.7	199.132	0
447181	Vinyl-L-NIO			C9H17N3O2	C=CCC(=NCCCC(C(=O)O)N)N	LMDRHVQXMBGSGU-ZETCQYMHSA-N	No	-2.9	199.132	0
3036127	Glutathione glycylethyl ester			C15H25N3O8S	CCOC(=O)CNC(=O)C(CSC(=O)C(C)O)NC(=O)C(CCC(=O)O)N	HWLDEBICSINTBN-UTLUCORTSA-N	No	-3.9	407.136	0
3035714	ABT-751			C18H17N3O4S	COC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)O	URCVCIZFVQDVPM-UHFFFAOYSA-N	No	2.8	371.094	0
10466550	Bis(4-cyanophenyl)methanol		HMDB0061037	C15H10N2O	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)O	JNJWXPZHWUOYRZ-UHFFFAOYSA-N	No	2.2	234.079	0
11762918	duocarmycin a			C26H25N3O8	CC1(C(=O)C2=C(N1)C(=O)C=C3C24CC4CN3C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)C(=O)OC	AZVARJHZBXHUSO-DZQVEHCYSA-N	No	2	507.164	0
145655	3-Hydroxybenzyl			C7H7O	[CH2]C1=CC(=CC=C1)O	OKXJJSDTQZSGLY-UHFFFAOYSA-N	No	2	107.05	0
25216972	278605-15-5			C11H11NO2	C#CC1=CC=C(C=C1)CC(C(=O)O)N	PPDNGMUGVMESGE-JTQLQIEISA-N	No	-1.3	189.079	0
101570526	ARB-89			C38H55N3O14	CC1C2CCC3(OC4C2(C(CC1OC(=O)NCCN5CCN(CC5)C(=O)OC6CC7C(C(=O)OC8C79C(C6C)CCC(O8)(OO9)C)C)C(C(=O)O4)C)OO3)C	FMWVDBLZVKMABM-UEZACJBDSA-N	No	3.8	777.368	0
5282754	Petroselaidic acid		HMDB0002080	C18H34O2	CCCCCCCCCCCC=CCCCCC(=O)O	CNVZJPUDSLNTQU-OUKQBFOZSA-N	No	7.3	282.256	0
24837630	R 2323 oxime			C21H25NO2	CCC12C=CC3=C4CCC(=NO)C=C4CCC3C1CCC2(C#C)O	NWFUYHSKZAZGHO-JGTGLCKBSA-N	No	2.4	323.189	0
16126827	CHEMBL1739268			C22H25Cl2N3O2	CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OC3=CC(=C(C=C3)Cl)Cl	UEFVAUCKVCFRDW-CQSZACIVSA-N	No	5.5	433.132	0
136731033	PAPA-NO			C6H18N4O2+2	CCCN(CCC[NH3+])[N+](=NO)O	CXQCOPWRDNFJDZ-UHFFFAOYSA-P	No	1.3	178.143	2
169341	Coa disulfide			C42H70N14O32P6S2	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)OP(=O)(O)O)O)O	YAISMNQCMHVVLO-ODFVJXNFSA-N	No	-11.7	1532.215	0
10439981	UNII-116EYZ0PPX			C6H12O21P6	C12C(C3C(C4C1OP(=O)(OP(=O)(O4)O)O)OP(=O)(OP(=O)(O3)O)O)OP(=O)(OP(=O)(O2)O)O	HEDKSUBRULAYNO-UHFFFAOYSA-N	No	-7.3	605.83	0
91971670	Dinarkon			C17H20ClNO4	COC1=C2C3=C(CC4C5(C3(CCN4)C(O2)C(=O)CC5)O)C=C1.Cl	IGNAMRAQFUFUMH-KCTCKCTRSA-N	Yes	NA	337.108	0
12750	1,2,3,6-Tetrahydropyridine			C5H9N	C1CNCC=C1	FTAHXMZRJCZXDL-UHFFFAOYSA-N	No	0.5	83.073	0
53384492	Sodium choleate			C24H39NaO4	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]	FHHPUSMSKHSNKW-JGSJKBTHSA-M	Yes	NA	414.275	0
586727	1,3-Benzodioxol-4-ol			C7H6O3	C1OC2=C(O1)C(=CC=C2)O	XRSKRSVTUVLURN-UHFFFAOYSA-N	No	1.4	138.032	0
228784	6-nitro-1,3-benzodioxol-5-yl acetate			C9H7NO6	CC(=O)OC1=CC2=C(C=C1[N+](=O)[O-])OCO2	DECGMUJJYLXRPA-UHFFFAOYSA-N	No	1.3	225.027	0
23675622	Acid Blue 25			C20H13N2NaO5S	C1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]	LIKZXCROQGHXTI-UHFFFAOYSA-M	Yes	NA	416.044	0
12760132	Cycloartanol		HMDB0035969	C30H52O	CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	YABASAWVVRQMEU-YBXTVTTCSA-N	No	10.2	428.402	0
68979	Trimethylboron			C3H9B	B(C)(C)C	WXRGABKACDFXMG-UHFFFAOYSA-N	No	NA	56.08	0
101218950	3DG-Imidazolone			C13H24N6O6	C(CC(C(=O)O)N)CN=C(N)NC1=NC(C(=O)N1)CC(C(CO)O)O	KRWOFHGSYVRENX-JUGFDQIVSA-N	No	-6.1	360.176	0
12583082	SCHEMBL17013819			C13H14N4O5	CC1=CN(C(=O)NC1=O)CC(=O)CN2C=C(C(=O)NC2=O)C	VHNWLDYZKMEXFP-UHFFFAOYSA-N	No	-1.3	306.096	0
11006655	Tris(hydroxypropyl)phosphine			C9H21O3P	C(CO)CP(CCCO)CCCO	YICAEXQYKBMDNH-UHFFFAOYSA-N	No	-1	208.123	0
120608	Phendimetrazine tartrate	D02080		C16H23NO7	CC1C(OCCN1C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O	VEPOHXYIFQMVHW-PVJVQHJQSA-N	Yes	NA	341.147	0
83151	5-Acetylsalicylic acid			C9H8O4	CC(=O)C1=CC(=C(C=C1)O)C(=O)O	NZRDKNBIPVLNHA-UHFFFAOYSA-N	No	2.2	180.042	0
135441900	DPTA NONOate			C6H17N5O2	C(CN)CN(CCCN)[N+](=NO)[O-]	DLNIKTWGBUNSSV-UHFFFAOYSA-N	No	-0.7	191.138	0
5283011	9-Oxo-10,12-octadecadienoic acid			C18H30O3	CCCCCC=CC=CC(=O)CCCCCCCC(=O)O	LUZSWWYKKLTDHU-SIGMCMEVSA-N	No	5.2	294.219	0
5283012	13-Oxo-9,11-octadecadienoic acid			C18H30O3	CCCCCC(=O)C=CC=CCCCCCCCC(=O)O	JHXAZBBVQSRKJR-KDFHGORWSA-N	No	5.2	294.219	0
5281565	Kawain	"C09947;D08096"		C14H14O3	COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2	XEAQIWGXBXCYFX-GUOLPTJISA-N	No	2.5	230.094	0
5281575	Yangonin	C09980	HMDB0034144	C15H14O4	COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC	XLHIYUYCSMZCCC-VMPITWQZSA-N	No	2.7	258.089	0
229851	Methysticin			C15H14O5	COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3	GTEXBOVBADJOQH-UHFFFAOYSA-N	No	2.4	274.084	0
19845561	2-(carbamoylmethyl)benzoic acid			C9H9NO3	C1=CC=C(C(=C1)CC(=O)N)C(=O)O	BDBHJSHCZKNLJL-UHFFFAOYSA-N	No	0.9	179.058	0
132570970	SRB-1			C15H24O5	CC1=C(C(=O)OC1O)C(CCCCC(=O)CC(C)C)O	IHGGDNBNTURAAG-PUODRLBUSA-N	No	1.3	284.162	0
71307558	Anemoside B4			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O	OUHBKBTZUPLIIA-QEEGUAPESA-N	No	-1.2	1220.619	0
9844981	KW-7158			C16H12F3NO5S2	CC(C(=O)NC1=C2C(=CC=C1)S(=O)(=O)CC3=C(C2=O)SC=C3)(C(F)(F)F)O	NAFSYPCVPLWHFY-HNNXBMFYSA-N	No	2.6	419.011	0
78933	5274-68-0			C20H42O5	CCCCCCCCCCCCOCCOCCOCCOCCO	WPMWEFXCIYCJSA-UHFFFAOYSA-N	No	4.7	362.303	0
5333955	959-81-9			C16H19IN2	C[N+]1=CC=C(C=C1)C=CC2=CC=C(C=C2)N(C)C.[I-]	UJNFDSOJKNOBIA-UHFFFAOYSA-M	Yes	NA	366.059	0
56684137	5-[(4-Methylphenyl)sulfanyl]-1,2,3-Thiadiazole-4-Carboxylic Acid			C10H8N2O2S2	CC1=CC=C(C=C1)SC2=C(N=NS2)C(=O)O	PNOGJHWZHLJICV-UHFFFAOYSA-N	No	3.1	252.003	0
193540	Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione			C7H10N2O2	C1CC2C(=O)NCC(=O)N2C1	OWOHLURDBZHNGG-UHFFFAOYSA-N	No	-0.6	154.074	0
125483	4-Nitrososulfamethoxazole			C10H9N3O4S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=O	GHNQGDUYHCZZPT-UHFFFAOYSA-N	No	0.9	267.031	0
14169	CCRIS 1974			C18H21N3	CN(C)CCCNC1=C2C=CC=CC2=NC3=CC=CC=C31	VJGUBCUGFXDMEX-UHFFFAOYSA-N	No	3.9	279.174	0
390526	NEOCRYPTOLEPINE			C16H12N2	CN1C2=CC=CC=C2C=C3C1=NC4=CC=CC=C43	PZIIKMBOSNKNFZ-UHFFFAOYSA-N	No	3.7	232.1	0
45483039	Nodularin-R			C40H58N8O10	CC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C)C(=O)O	GWNYQTAZKANWTF-HMAJGMAQSA-N	No	1.5	810.428	0
17683	MEBEVERINE HYDROCHLORIDE	D04868		C25H36ClNO5	CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC.Cl	PLGQWYOULXPJRE-UHFFFAOYSA-N	Yes	NA	465.228	0
443651	Petunidin 3-glucoside	C12139	HMDB0038097	C22H23O12+	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O	CCQDWIRWKWIUKK-QKYBYQKWSA-O	No	NA	479.119	1
91502361	tetra-aminoquinoline			C9H11N5	C1=CC2=C(C(=C1)N)C(=C(C(=N2)N)N)N	AQPDOFFRFZGYIJ-UHFFFAOYSA-N	No	0.4	189.101	0
12371520	[1,1'-Biphenyl]-2-sulfonamide			C12H11NO2S	C1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N	SBXDENYROQKXBE-UHFFFAOYSA-N	No	2.1	233.051	0
101936522	DcSTX			C9H18N6O3+2	C1C[N+]2=C(NC(C3C2(C1(O)O)NC(=[NH+]3)N)CO)N	ACPBDQOXHBHYKS-PJPYAQQDSA-P	No	-5	258.144	2
70334	4,5-Dichlorophthalic anhydride			C8H2Cl2O3	C1=C2C(=CC(=C1Cl)Cl)C(=O)OC2=O	ULSOWUBMELTORB-UHFFFAOYSA-N	No	2.5	215.938	0
643970	Texas Red DHPE			C74H117N4O14PS2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNS(=O)(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C7CCCN8C7=C(CCC8)C=C26)CCC5)S(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.CCN(CC)CC	DLENCXDZIZEKQI-KINGROEASA-N	Yes	NA	1380.775	0
132597	HA 23			C13H12N2O2S	CC1=CC(=O)OC2=NN(C(=C12)C)CC3=CC=CS3	MUWZUEDYUHEAIU-UHFFFAOYSA-N	No	2.2	260.062	0
16094751	CHEMBL219514			C20H21BrN4O4	C1CC(N(C1)C(=O)OCC2=CC3=CC=CC=C3N=C2)C(=O)NCC4CC(=NO4)Br	FDWIPZHANLQVMF-RDJZCZTQSA-N	No	2.5	460.075	0
60062689	SCHEMBL84048			C32H43N3O5	CC(C)(C)CC(=O)N(CC1=CC(=CC=C1)OC)C2CC(N(C2)CC3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5	IRQQXQBLUFNPPC-BDYUSTAISA-N	No	4.8	549.32	0
9904236	Norketotifen		HMDB0060646	C18H17NOS	C1CNCCC1=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3	IYSYPCSSDZBWHN-UHFFFAOYSA-N	No	2.8	295.103	0
458517	Methcathinone hydrochloride			C10H14ClNO	CC(C(=O)C1=CC=CC=C1)NC.Cl	LTJXNCHDKYZOSY-UHFFFAOYSA-N	Yes	NA	199.076	0
25234918	GDC-0834			C33H36N6O3S	CC1=C(C=CC=C1NC(=O)C2=CC3=C(S2)CCCC3)C4=CN(C(=O)C(=N4)NC5=CC=C(C=C5)C6C(=O)N(CCN6C)C)C	CDOOFZZILLRUQH-GDLZYMKVSA-N	No	4.3	596.257	0
32928	2,3,4-tribromophenol			C6H3Br3O	C1=CC(=C(C(=C1O)Br)Br)Br	OUCSIUCEQVCDEL-UHFFFAOYSA-N	No	3.6	329.771	0
4563	2,4-dibromo-6-(2,4-dibromophenoxy)phenol			C12H6Br4O2	C1=CC(=C(C=C1Br)Br)OC2=CC(=CC(=C2O)Br)Br	QEPYTQFGTBSZQY-UHFFFAOYSA-N	No	5.9	501.706	0
114672	1-Arachidonoyl Glycerol			C23H38O4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O	DCPCOKIYJYGMDN-UHFFFAOYSA-N	No	5.5	378.277	0
15558419	Aegelin		HMDB0033435	C18H19NO3	COC1=CC=C(C=C1)C(CNC(=O)C=CC2=CC=CC=C2)O	QRFDENJATPJOKG-KPKJPENVSA-N	No	2.4	297.136	0
11118411	Negamycin			C9H20N4O4	CN(CC(=O)O)NC(=O)CC(CC(CN)O)N	IKHFJPZQZVMLRH-RNFRBKRXSA-N	No	-5.1	248.148	0
135487863	NOC 9			C8H20N4O2	CNCCCCCCN(C)[N+](=NO)[O-]	KQHAZGURWZYZJG-BENRWUELSA-N	No	1.5	204.159	0
24751752	(S)-5-(((4-((5-Chloropyridin-2-yl)oxy)piperidin-1-yl)sulfonyl)methyl)-5-methylimidazolidine-2,4-dione			C15H19ClN4O5S	CC1(C(=O)NC(=O)N1)CS(=O)(=O)N2CCC(CC2)OC3=NC=C(C=C3)Cl	SFJFBTPHDHUUPU-OAHLLOKOSA-N	No	0.6	402.076	0
23582940	CHEMBL564088			C27H23N5O3	C1C2CN(C3=CC=CC(=C23)NC1=O)CC(=O)NC4=CC5=C(CC6(C5)C7=C(NC6=O)N=CC=C7)C=C4	YMMTXWRRJUTBEI-LYTHVRBOSA-N	No	1.6	465.18	0
10153827	pGlu-Val-Asn-Phe-Thr-Pro-Asn-Trp amide			C47H62N12O12	CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C5CCC(=O)N5	HMGKFIVPGHHHNZ-KAZTYHLYSA-N	No	-2.3	986.461	0
135406598	MPP a			C34H36N4O3	CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC)C4=N3)O)C)C	KWOKGUTUPNUAGP-AVRDEDQJSA-N	No	3	548.279	0
5311228	ONO-AE1-259			C23H35ClO4	C=CCC1(CCC1)C(CC=CC2C(CC(C2CC=CCCCC(=O)O)Cl)O)O	XXTBGKDWFYXGDZ-KJCKJCAZSA-N	No	4.4	410.222	0
138069	Hexaglycine			C12H20N6O7	C(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)N	XJFPXLWGZWAWRQ-UHFFFAOYSA-N	No	-5.5	360.139	0
142899	Molybdenum dimer			Mo2	[Mo]=[Mo]	ZGHDMISTQPRNRG-UHFFFAOYSA-N	No	NA	193.81	0
136130	Selenophene			C4H4Se	C1=C[Se]C=C1	MABNMNVCOAICNO-UHFFFAOYSA-N	No	NA	131.948	0
11849513	Calhex 231 hydrochloride			C25H28Cl2N2O	CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC=C(C=C4)Cl.Cl	KZPHZSFSFANQIS-GRFVZBLOSA-N	Yes	NA	442.158	0
11496052	Cyflumetofen	C18517		C24H24F3NO4	CC(C)(C)C1=CC=C(C=C1)C(C#N)(C(=O)C2=CC=CC=C2C(F)(F)F)C(=O)OCCOC	AWSZRJQNBMEZOI-UHFFFAOYSA-N	No	5.5	447.166	0
52931395	theonellasterol			C30H50O	CCC(CCC(C)C1CCC2=C3CCC4C(=C)C(CCC4(C3CCC12C)C)O)C(C)C	CVZFQTIJNREPCP-HFLKTIQXSA-N	No	8.5	426.386	0
56642816	ML297			C17H14F2N4O	CC1=NN(C(=C1)NC(=O)NC2=CC(=C(C=C2)F)F)C3=CC=CC=C3	IEKSMUSSYJUQMY-UHFFFAOYSA-N	No	3.4	328.114	0
4273754	JWH-015			C23H21NO	CCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C	LJSBBBWQTLXQEN-UHFFFAOYSA-N	No	5.8	327.162	0
9808844	Telatinib			C20H16ClN5O3	CNC(=O)C1=NC=CC(=C1)COC2=NN=C(C3=C2OC=C3)NC4=CC=C(C=C4)Cl	QFCXANHHBCGMAS-UHFFFAOYSA-N	No	3.1	409.094	0
440162	(S)-1-pyrroline-5-carboxylate	C03912		C5H7NO2	C1CC(N=C1)C(=O)O	DWAKNKKXGALPNW-BYPYZUCNSA-N	No	-0.5	113.048	0
10401	oxepan-2-one	C01880	HMDB0060476	C6H10O2	C1CCC(=O)OCC1	PAPBSGBWRJIAAV-UHFFFAOYSA-N	No	0	114.068	0
5460495	3-acetamidopropanal	C18170	HMDB0012880	C5H9NO2	CC(=O)NCCC=O	ARJPPNFIEQKVBB-UHFFFAOYSA-N	No	-1	115.063	0
440033	2-AMINO-3-KETOBUTYRIC ACID	C03508	HMDB0006454	C4H7NO3	CC(=O)C(C(=O)O)N	SAUCHDKDCUROAO-VKHMYHEASA-N	No	-3.4	117.043	0
11966267	3-Hydroxy-L-1-pyrroline-5-carboxylate	C04281	HMDB0062585	C5H7NO3	C1C(C=NC1C(=O)O)O	WFOFKRKDDKGRIK-DMTCNVIQSA-N	No	-1.1	129.043	0
440282	1-Pyrroline-4-hydroxy-2-carboxylate	C04282	HMDB0002234	C5H7NO3	C1C(CN=C1C(=O)O)O	AOMLMYXPXUTBQH-UHFFFAOYSA-N	No	-1.3	129.043	0
440850	4-acetamidobutanal	C05936	HMDB0004226	C6H11NO2	CC(=O)NCCCC=O	DDSLGZOYEPKPSJ-UHFFFAOYSA-N	No	-0.7	129.079	0
21872870	2,5-dioxopentanoate			C5H5O4-	C(CC(=O)C(=O)[O-])C=O	VHKNBDIQDAXGBL-UHFFFAOYSA-M	No	-0.3	129.019	-1
440918	6-Oxohexanoic acid	C06102	HMDB0012882	C6H10O3	C(CCC(=O)O)CC=O	PNPPVRALIYXJBW-UHFFFAOYSA-N	No	-0.1	130.063	0
439402	5-Amino-2-oxopentanoic acid	C01110	HMDB0006272	C5H9NO3	C(CC(=O)C(=O)O)CN	BWHGMFYTDQEALD-UHFFFAOYSA-N	No	-3.3	131.058	0
193305	L-Glutamate 5-semialdehyde	C01165	HMDB0002104	C5H9NO3	C(CC(C(=O)O)N)C=O	KABXUUFDPUOJMW-BYPYZUCNSA-N	No	-3.8	131.058	0
440014	cis-4-Hydroxy-D-proline	C03440	HMDB0060460	C5H9NO3	C1C(CNC1C(=O)O)O	PMMYEEVYMWASQN-QWWZWVQMSA-N	No	-3.3	131.058	0
440575	trans-3-hydroxy-L-proline	C05147	HMDB0059659	C5H9NO3	C1CNC(C1O)C(=O)O	BJBUEDPLEOHJGE-IMJSIDKUSA-N	No	-3.2	131.058	0
440113	2-(4-Hydroxyphenyl)acetaldehyde	C03765	HMDB0003767	C8H8O2	C1=CC(=CC=C1CC=O)O	IPRPPFIAVHPVJH-UHFFFAOYSA-N	No	0.5	136.052	0
160603	L-allysine	C04076	HMDB0059595	C6H11NO3	C(CC=O)CC(C(=O)O)N	GFXYTQPNNXGICT-YFKPBYRVSA-N	No	-3.2	145.074	0
160663	beta-Ureidoisobutyric acid	C05100	HMDB0002031	C5H10N2O3	CC(CNC(=O)N)C(=O)O	PHENTZNALBMCQD-UHFFFAOYSA-N	No	-1	146.069	0
440728	Indole-5,6-quinone	C05579	HMDB0006779	C8H5NO2	C1=CNC2=CC(=O)C(=O)C=C21	IGGVVGHJSQSLFO-UHFFFAOYSA-N	No	-0.3	147.032	0
440851	L-4-Hydroxyglutamate semialdehyde	C05938	HMDB0006556	C5H9NO4	C(C(C=O)O)C(C(=O)O)N	XCXUZPXOFFRGGP-DMTCNVIQSA-N	No	-4.1	147.053	0
439692	D-Xylono-1,5-lactone	C02266	HMDB0011676	C5H8O5	C1C(C(C(C(=O)O1)O)O)O	XXBSUZSONOQQGK-FLRLBIABSA-N	No	-2	148.037	0
5280535	p-Coumaryl alcohol	C02646	"HMDB0003654;HMDB0135644"	C9H10O2	C1=CC(=CC=C1C=CCO)O	PTNLHDGQWUGONS-OWOJBTEDSA-N	No	1.3	150.068	0
119219	3,4-Dihydroxyphenylacetaldehyde	C04043	HMDB0003791	C8H8O3	C1=CC(=C(C=C1CC=O)O)O	IADQVXRMSNIUEL-UHFFFAOYSA-N	No	0.4	152.047	0
96009	4-Acetoxyphenol	C13636	HMDB0060390	C8H8O3	CC(=O)OC1=CC=C(C=C1)O	HBMCQTHGYMTCOF-UHFFFAOYSA-N	No	0.8	152.047	0
440737	Quinoline-4,8-diol	C05637	HMDB0060289	C9H7NO2	C1=CC2=C(C(=C1)O)NC=CC2=O	PYELIMVFIITPER-UHFFFAOYSA-N	No	1.2	161.048	0
151276	Homovanillin	C05581	HMDB0005175	C9H10O3	COC1=C(C=CC(=C1)CC=O)O	GOQGGGANVKPMNH-UHFFFAOYSA-N	No	0.3	166.063	0
255720	2-Amino-3-methoxybenzoic acid	C05831	HMDB0060374	C8H9NO3	COC1=CC=CC(=C1N)C(=O)O	SXOPCLUOUFQBJV-UHFFFAOYSA-N	No	1.6	167.058	0
439233	FORMIMINOGLUTAMIC ACID	C00439	HMDB0000854	C6H10N2O4	C(CC(=O)O)C(C(=O)O)N=CN	NRXIKWMTVXPVEF-BYPYZUCNSA-N	No	-1.1	174.064	0
439376	N-Formyl-L-glutamic acid	C01045	HMDB0003470	C6H9NO5	C(CC(=O)O)C(C(=O)O)NC=O	ADZLWSMFHHHOBV-BYPYZUCNSA-N	No	-1	175.048	0
10805	Vanylglycol	C05594	HMDB0001490	C9H12O4	COC1=C(C=CC(=C1)C(CO)O)O	FBWPWWWZWKPJFL-UHFFFAOYSA-N	No	-0.7	184.074	0
972	Oxalosuccinic acid	C05379	HMDB0003974	C6H6O7	C(C(C(=O)C(=O)O)C(=O)O)C(=O)O	UFSCUAXLTRFIDC-UHFFFAOYSA-N	No	-1.1	190.011	0
439273	3-dehydro-L-gulonate	C00618	HMDB0006334	C6H10O7	C(C(C(C(=O)C(C(=O)O)O)O)O)O	WTAHRPBPWHCMHW-LWKDLAHASA-N	No	-2.8	194.043	0
441039	L-Idopyranuronic Acid	C06472		C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-HNFCZKTMSA-N	No	-2.3	194.043	0
5459802	L-dopachrome	C01693	HMDB0001430	C9H7NO4	C1C(NC2=CC(=O)C(=O)C=C21)C(=O)O	VJNCICVKUHKIIV-LURJTMIESA-N	No	-0.7	193.038	0
119405	5,6-Dihydroxy-1H-indole-2-carboxylic acid	C04185	HMDB0001253	C9H7NO4	C1=C2C=C(NC2=CC(=C1O)O)C(=O)O	YFTGOBNOJKXZJC-UHFFFAOYSA-N	No	1.2	193.038	0
213060	25451-53-0	C16586	HMDB0060351	C10H13NO3	C1=CC=C(C=C1)C(CO)COC(=O)N	JQVQIZWJBLGVRW-UHFFFAOYSA-N	No	0.6	195.09	0
6857417	L-Gulonic acid	C00800		C6H12O7	C(C(C(C(C(C(=O)O)O)O)O)O)O	RGHNJXZEOKUKBD-QTBDOELSSA-N	No	-3.4	196.058	0
18439579	Iminoerythrose 4-phosphate	C12215	HMDB0060483	C4H10NO6P	C(C(C(C=N)O)O)OP(=O)(O)O	PXPUXFCEGUOIKX-IUYQGCFVSA-N	No	-3.2	199.025	0
440920	gamma-Glutamyl-beta-aminopropiononitrile	C06114	HMDB0060477	C8H13N3O3	C(CNC(=O)CCC(C(=O)O)N)C#N	VQPVVWAFTIFKDD-LURJTMIESA-N	No	-4.2	199.096	0
688100	L-Normetanephrine	C05589		C9H13NO3	COC1=C(C=CC(=C1)C(CN)O)O	YNYAYWLBAHXHLL-QMMMGPOBSA-N	No	-0.9	183.09	0
440743	Formyl-5-hydroxykynurenamine	C05647	HMDB0012948	C10H12N2O3	C1=CC(=C(C=C1O)C(=O)CCN)NC=O	CKAXPTWYSHDIBN-UHFFFAOYSA-N	No	0	208.085	0
104856	nnal	C19574	HMDB0041809	C10H15N3O2	CN(CCCC(C1=CN=CC=C1)O)N=O	OGRXKBUCZFFSTL-UHFFFAOYSA-N	No	0.7	209.116	0
5280507	Sinapyl alcohol	C02325	HMDB0013070	C11H14O4	COC1=CC(=CC(=C1O)OC)C=CCO	LZFOPEXOUVTGJS-ONEGZZNKSA-N	No	1.3	210.089	0
440901	4-(Phosphonooxy)-threonine	C06055	HMDB0006802	C4H10NO7P	C(C(C(C(=O)O)N)O)OP(=O)(O)O	FKHAKIJOKDGEII-GBXIJSLDSA-N	No	-5.8	215.019	0
444183	L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMINE	C01233		C5H14NO6P	C(COP(=O)(O)OCC(CO)O)N	JZNWSCPGTDBMEW-RXMQYKEDSA-N	No	-5.5	215.056	0
21350392	4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one	C16595	HMDB0060389	C10H11NO3	C1C(C(NC(=O)O1)O)C2=CC=CC=C2	XZZMJRBYVRSAOS-UHFFFAOYSA-N	No	0.9	193.074	0
439905	5-phosphoribosylamine	C03090	HMDB0001128	C5H12NO7P	C(C1C(C(C(O1)N)O)O)OP(=O)(O)O	SKCBPEVYGOQGJN-TXICZTDVSA-N	No	-6.2	229.035	0
472	4-(2-aminophenyl)-2,4-dioxobutanoic acid	C01252	HMDB0000978	C10H9NO4	C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N	CAOVWYZQMPNAFJ-UHFFFAOYSA-N	No	1.1	207.053	0
11954052	1-Nitro-5,6-dihydroxy-dihydronaphthalene	C14801	HMDB0060328	C10H9NO4	C1=CC2=C(C=CC(C2O)O)C(=C1)[N+](=O)[O-]	VNMNNCGXMBPWIX-UHFFFAOYSA-N	No	0.6	207.053	0
439190	D-Xylulose 5-phosphate	C00231	HMDB0000868	C5H11O8P	C(C(C(C(=O)CO)O)O)OP(=O)(O)O	FNZLKVNUWIIPSJ-RFZPGFLSSA-N	No	-3.7	230.019	0
5280541	(E)-2-hexadecenal	C06123	HMDB0060482	C16H30O	CCCCCCCCCCCCCC=CC=O	KLJFYXOVGVXZKT-CCEZHUSRSA-N	No	6.9	238.23	0
984	hexadecanal	C00517	HMDB0001551	C16H32O	CCCCCCCCCCCCCCCC=O	NIOYUNMRJMEDGI-UHFFFAOYSA-N	No	7.1	240.245	0
25163995	5-Phosphonooxy-L-lysine	C03366	HMDB0059600	C6H15N2O6P	C(CC(C(=O)O)N)C(CN)OP(=O)(O)O	WLPXLNNUXMDSPG-UHNVWZDZSA-N	No	-7.6	242.067	0
1055	Pyridoxine phosphate	C00627	HMDB0001319	C8H12NO6P	CC1=NC=C(C(=C1O)CO)COP(=O)(O)O	WHOMFKWHIQZTHY-UHFFFAOYSA-N	No	-1.9	249.04	0
609	D-glucosamine 6-phosphate			C6H14NO8P	C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O	XHMJOUIAFHJHBW-UHFFFAOYSA-N	No	-6.8	259.046	0
443711	Aminofructose 6-phosphate	C12214	HMDB0060436	C6H14NO8P	C(C1C(C(C(O1)(CO)O)N)O)OP(=O)(O)O	KYORZMSTOXVELJ-VRPWFDPXSA-N	No	-6.5	259.046	0
439958	56-73-5	C03251		C6H13O9P	C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O	VFRROHXSMXFLSN-SLPGGIOYSA-N	No	-4.5	260.03	0
65127	Mannose 6-phosphate	C00275		C6H13O9P	C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O	NBSCHQHZLSJFNQ-QTVWNMPRSA-N	No	-4.2	260.03	0
439396	D-tagatose 6-phosphate	C01097	HMDB0006873	C6H13O9P	C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O	BGWGXPAPYGQALX-OEXCPVAWSA-N	No	-3.9	260.03	0
439427	beta-D-Glucose 6-phosphate	C01172	HMDB0003498	C6H13O9P	C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O	NBSCHQHZLSJFNQ-VFUOTHLCSA-N	No	-4.2	260.03	0
440043	1D-myo-inositol 4-phosphate	C03546	HMDB0001313	C6H13O9P	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O	INAPMGSXUVUWAF-GFWFORPUSA-N	No	-4.8	260.03	0
5312508	Stearidonic acid	C16300	HMDB0006547	C18H28O2	CCC=CCC=CCC=CCC=CCCCCC(=O)O	JIWBIWFOSCKQMA-LTKCOYKYSA-N	No	5.2	276.209	0
5280382	11-cis-Retinol	C00899		C20H30O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C	FPIPGXGPPPQFEQ-IOUUIBBYSA-N	No	5.7	286.23	0
9947823	9-cis-Retinol	C16682		C20H30O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C	FPIPGXGPPPQFEQ-MKOSUFFBSA-N	No	5.7	286.23	0
446798	13,14-Dihydroretinol	C15492	HMDB0011618	C20H32O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(C)CCO)C	OVBOQVAIYMSUDT-HRYGCDPOSA-N	No	5.6	288.245	0
16070031	Sedoheptulose 1-phosphate	C06222	HMDB0060509	C7H15O10P	C(C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O)O	JPTRNFAYXMBCLJ-SHUUEZRQSA-N	No	-5	290.04	0
11302	5beta-Dihydrotestosterone	C05293	HMDB0006770	C19H30O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C	NVKAWKQGWWIWPM-MISPCMORSA-N	No	3.7	290.225	0
449171	Alitretinoin	"C15493;D02815"	HMDB0002369	C20H28O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	SHGAZHPCJJPHSC-ZVCIMWCZSA-N	No	6.3	300.209	0
446101	N-Acetylgalactosamine 4-sulphate		HMDB0000781	C8H15NO9S	CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O	WHCJUIFHMJFEFZ-UIAUGNHASA-N	No	-3.5	301.047	0
440574	16alpha-Hydroxyandrostenedione	C05140	HMDB0006774	C19H26O3	CC12CCC(=O)C=C1CCC3C2CCC4(C3CC(C4=O)O)C	SSBCZTXGVMMZOT-NBBHSKLNSA-N	No	2.2	302.188	0
94141	382-44-5	C05284	HMDB0006773	C19H26O3	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4=O)C)O	WSCUHXPGYUMQEX-KCZNZURUSA-N	No	1.6	302.188	0
252379	19-Hydroxyandrost-4-ene-3,17-dione	C05290	HMDB0003955	C19H26O3	CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34CO	XGUHPTGEXRHMQQ-BGJMDTOESA-N	No	1.5	302.188	0
12850019	19-Oxotestosterone	C05295	HMDB0003959	C19H26O3	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C=O	TXNCGXATKOMEQC-KOUJMVCDSA-N	No	2	302.188	0
66414	2-Methoxyestradiol	C05302	HMDB0000405	C19H26O3	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O	CQOQDQWUFQDJMK-SSTWWWIQSA-N	No	4	302.188	0
188803	spaglumic acid	C12270		C11H16N2O8	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O	OPVPGKGADVGKTG-BQBZGAKWSA-N	No	-2.1	304.091	0
115064	9-OH-Bap-4,5-oxide	C14854	HMDB0062439	C20H12O2	C1=CC2=C3C(=C1)C4C(O4)C5=C3C(=C6C=C(C=CC6=C5)O)C=C2	QMJJLPWCBGOGAF-UHFFFAOYSA-N	No	4.4	284.084	0
102030	16-Hydroxydehydroepiandrosterone	C05139	HMDB0000352	C19H28O3	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O	QQIVKFZWLZJXJT-DNKQKWOHSA-N	No	2.7	304.204	0
150968	19-Hydroxytestosterone	C05294	HMDB0060089	C19H28O3	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34CO	YLTCTXBDDHSLCS-KOUJMVCDSA-N	No	2.1	304.204	0
65517	53-00-9	C18045	HMDB0004611	C19H28O3	CC12CCC3C(C1CCC2=O)C(C=C4C3(CCC(C4)O)C)O	OLPSAOWBSPXZEA-JIEICEMKSA-N	No	2.1	304.204	0
114920	11-Hydroxytestosterone	C18075	HMDB0060339	C19H28O3	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4O)C)O	YQDZGFAYWGWSJK-SLMGBJJTSA-N	No	2.2	304.204	0
189741	beta-Citryl-L-glutamic acid	C20775		C11H15NO10	C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O	GAQNUGISBQJMKO-YFKPBYRVSA-N	No	-2.8	321.07	0
440001	Neu5Gc	C03410	HMDB0062502	C11H19NO10	C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O	FDJKUWYYUZCUJX-PGIATKPXSA-N	No	-4.1	325.101	0
8642	5-fluorodeoxyuridine monophosphate	C04242	HMDB0060394	C9H12FN2O8P	C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O	HFEKDTCAMMOLQP-RRKCRQDMSA-N	No	-2.8	326.032	0
440368	652-69-7	C04518	HMDB0011653	C21H32O3	CC(C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)O	MASCESDECGBIBB-HNXXTFFGSA-N	No	2.5	332.235	0
9967418	7alpha-Hydroxypregnenolone	C18038	HMDB0060424	C21H32O3	CC(=O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	UEWNVBNIVGLQPG-XXHSLLPRSA-N	No	3.1	332.235	0
6451493	5alpha-Dihydrodeoxycorticosterone	C18040	HMDB0060407	C21H32O3	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4C(=O)CO)C	USPYDUPOCUYHQL-KVHKMPIWSA-N	No	3.8	332.235	0
445995	Geranyl diphosphate	"C00341;C05847"	HMDB0001285	C10H20O7P2	CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C	GVVPGTZRZFNKDS-JXMROGBWSA-N	No	0.7	314.068	0
11954042	15H-11,12-EETA	C14781	HMDB0005050	C20H32O4	CCCCCC(C=CC1C(O1)CC=CCC=CCCCC(=O)O)O	GELFSVXLSDZDHE-YZSNCDGGSA-N	No	4	336.23	0
11954058	14,15-Ep-11-HETrE	C14813	HMDB0004693	C20H32O4	CCCCCC1C(O1)C=CC(CC=CCC=CCCCC(=O)O)O	WLMZMBKVRPUYIG-LTCHCNGXSA-N	No	4	336.23	0
105021	Fructose 2,6-biphosphate	C00665	HMDB0001047	C6H14O12P2	C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O	YXWOAJXNVLXPMU-ZXXMMSQZSA-N	No	-5	339.996	0
439444	inositol 1,4-bisphosphate	C01220	HMDB0000968	C6H14O12P2	C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O	PELZSPZCXGTUMR-MBEOBJKWSA-N	No	-5.9	339.996	0
82400	alpha-D-Glucose 1,6-bisphosphate	C01231	HMDB0003514	C6H14O12P2	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O	RWHOZGRAXYWRNX-VFUOTHLCSA-N	No	-5.3	339.996	0
3036654	Mannose-1,6-bisphosphate	C03693		C6H14O12P2	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O	RWHOZGRAXYWRNX-RWOPYEJCSA-N	No	-5.3	339.996	0
440117	D-Tagatose 1,6-bisphosphate	C03785	HMDB0006872	C6H14O12P2	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O	RNBGYGVWRKECFJ-OEXCPVAWSA-N	No	-5.6	339.996	0
128419	Inositol 1,3-bisphosphate	C04062	HMDB0006234	C6H14O12P2	C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O	PUVHMWJJTITUGO-WJPCITMWSA-N	No	-5.9	339.996	0
440211	Inositol 3,4-bisphosphate	C04063	HMDB0006235	C6H14O12P2	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O	MCKAJXMRULSUKI-CNWJWELYSA-N	No	-5.9	339.996	0
11727586	Galactinol	C01235		C12H22O11	C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O	VCWMRQDBPZKXKG-ZNVDUFQESA-N	No	-5.3	342.116	0
440656	Epimelibiose		"HMDB0000048;HMDB0002923;HMDB0006792"	C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-OVEBFGLASA-N	No	-4.7	342.116	0
223684	566-03-0			C21H32O4	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O	XWYBFXIUISNTQG-RHBMFIQRSA-N	No	2.6	348.23	0
192735	17alpha,21-Dihydroxypregnenolone	C05487	HMDB0006762	C21H32O4	CC12CCC(CC1=CCC3C2CCC4(C3CCC4(C(=O)CO)O)C)O	JNHJGXQUDOYJAK-IYRCEVNGSA-N	No	2.6	348.23	0
11954074	S-(Formylmethyl)glutathione	C14871	HMDB0060507	C12H19N3O7S	C(CC(=O)NC(CSCC=O)C(=O)NCC(=O)O)C(C(=O)O)N	VKLQBAQSSOPXGF-YUMQZZPRSA-N	No	-4.6	349.094	0
445049	prostaglandin h2	C00427	HMDB0001381	C20H32O5	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)O	YIBNHAJFJUQSRA-YNNPMVKQSA-N	No	3.8	352.225	0
29096	Dihydromyrcenol			C10H20O	CC(CCCC(C)(C)O)C=C	XSNQECSCDATQEL-UHFFFAOYSA-N	No	2.9	156.151	0
5282109	Geranyl formate	C12294		C11H18O2	CC(=CCCC(=CCOC=O)C)C	FQMZVFJYMPNUCT-YRNVUSSQSA-N	No	3.5	182.131	0
128327	Cimicifugoside			C37H54O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	XUJMHSCMPCZWOV-NVJMOZEJSA-N	No	2.6	674.367	0
10100589	Cimicifugoside H 2			C35H54O10	CC(CC(=O)C(C(C)(C)O)O)C1C(=O)CC2(C1(CC(C34C2=CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)O)C)C	SUNYLGIAMKNXMN-GLWILYKISA-N	No	0.8	634.372	0
15241163	Cimicifugoside H1			C35H52O9	CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(CC(C45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C	PYBFXJMIKJNNAJ-GLWILYKISA-N	No	1.8	616.361	0
16020000	Cimigenol			C30H48O5	CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O	CNBHUROFMYCHGI-IEUUZZHOSA-N	No	5.2	488.35	0
16088242	Cimigenoside			C35H56O9	CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O	BTPYUWOBZFGKAI-XYGBCAHESA-N	No	3.7	620.392	0
1890	7-Hydroxyflavanone	C14290		C15H12O3	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3	SWAJPHCXKPCPQZ-UHFFFAOYSA-N	No	2.5	240.079	0
5376979	2',4'-Dihydroxychalcone			C15H12O3	C1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O	JUMSUVHHUVPSOY-RMKNXTFCSA-N	No	3.5	240.079	0
21845165	aspartylisoleucine		HMDB0028756	C10H18N2O5	CCC(C)C(C(=O)O)NC(=O)C(CC(=O)O)N	BSWHERGFUNMWGS-UHFFFAOYSA-N	No	-3.5	246.122	0
9877229	Bleomycin A6			C60H96N20O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCNCCCN)O	FOUFFVYWFNBHHH-YNGSZULRSA-N	No	-8.9	1496.65	0
101558920	Tinocrispol A			C21H24O7	CC12CC(OC(=O)C1(C=CC3(C2CC(C=C3C(=O)OC)O)C)O)C4=COC=C4	XGVUXZKWEOGMNA-FWOAJCHQSA-N	No	1.8	388.152	0
137214	4-Iodophenylacetic acid			C8H7IO2	C1=CC(=CC=C1CC(=O)O)I	FJSHTWVDFAUNCO-UHFFFAOYSA-N	No	2.6	261.949	0
366354	Viniferin			C28H22O6	C1=CC(=CC=C1C=CC2=CC(=CC3=C2C(C(O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O	FQWLMRXWKZGLFI-UHFFFAOYSA-N	No	5.4	454.142	0
9794159	S-allylmercapto-L-cysteine			C6H11NO2S2	C=CCSSCC(C(=O)O)N	WYQZZUUUOXNSCS-YFKPBYRVSA-N	No	-2	193.023	0
14926223	CHEMBL1258947			C22H14O2Te2	C1=CC=C(C=C1)[Te]C2=C(C(=O)C3=CC=CC=C3C2=O)[Te]C4=CC=CC=C4	GBWAOSVDDOPJTI-UHFFFAOYSA-N	No	NA	567.91	0
9930121	PHA-543613			C15H17N3O2	C1CN2CCC1C(C2)NC(=O)C3=NC=C4C(=C3)C=CO4	IPKZCLGGYKRDES-ZDUSSCGKSA-N	No	1.5	271.132	0
124683	O2-Et-dT			C12H18N2O5	CCOC1=NC(=O)C(=CN1C2CC(C(O2)CO)O)C	ALVZYWVHJVQICM-QIIDTADFSA-N	No	0.1	270.122	0
107988	4-O-Ethylthymidine			C12H18N2O5	CCOC1=NC(=O)N(C=C1C)C2CC(C(O2)CO)O	QZVVYDMWOGPALV-IVZWLZJFSA-N	No	-0.1	270.122	0
159912	N3-Ethylthymidine			C12H18N2O5	CCN1C(=O)C(=CN(C1=O)C2CC(C(O2)CO)O)C	KZLQMOZKJBGROV-IVZWLZJFSA-N	No	-0.6	270.122	0
16760577	Necrosis Inhibitor, IM-54			C19H23N3O2	CCCCCNC1=C(C(=O)N(C1=O)C)C2=CN(C3=CC=CC=C32)C	SGLOMINNEBLJFF-UHFFFAOYSA-N	No	3.2	325.179	0
49863435	951163-60-3			C24H31N3O9	CC1CC(CN(C1)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)OC)N.C(C(C(=O)O)O)C(=O)O	YMVJINCWEIPOFL-FXMYHANSSA-N	Yes	NA	505.206	0
135499583	Carbovir triphosphate		HMDB0061723	C11H16N5O11P3	C1C(C=CC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	CQCAEOCIDCCJDQ-RQJHMYQMSA-N	No	-4.1	487.006	0
76688	Cyclohexanemethylamine			C7H15N	C1CCC(CC1)CN	AVKNGPAMCBSNSO-UHFFFAOYSA-N	No	1.7	113.12	0
502	N-carbamoylputrescine	C00436	HMDB0033458	C5H13N3O	C(CCNC(=O)N)CN	YANFYYGANIYHGI-UHFFFAOYSA-N	No	-1.1	131.106	0
8736	Disodium malate	C20341		C4H4Na2O5	C(C(C(=O)[O-])O)C(=O)[O-].[Na+].[Na+]	WPUMTJGUQUYPIV-UHFFFAOYSA-L	Yes	NA	177.985	0
56933229	ABT-046			C20H22N4O2	C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)C3=C(N4C(=CC=N4)N=C3)N	BWUXSHHOKODNAK-UHFFFAOYSA-N	No	3.4	350.174	0
439935	Zinc protoporphyrin	C03184		C34H32N4O4Zn	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Zn+2]	FUTVBRXUIKZACV-UHFFFAOYSA-L	Yes	NA	624.171	0
7387	3-NITROBENZENESULFONIC ACID			C6H5NO5S	C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-]	ONMOULMPIIOVTQ-UHFFFAOYSA-N	No	0	202.989	0
75529	2,2'-Dinitrobiphenyl			C12H8N2O4	C1=CC=C(C(=C1)C2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]	QAFJHDNFUMKVIE-UHFFFAOYSA-N	No	3.4	244.048	0
44575418	Berelex			C19H22O6	CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O	IXORZMNAPKEEDV-OHSBXDGMSA-N	No	0.2	346.142	0
16132636	a-MSH			C77H109N21O19S	CC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C	WHNFPRLDDSXQCL-UHFFFAOYSA-N	No	-4.3	1663.793	0
11708365	Auriclosene			C4H9Cl2NO3S	CC(C)(CS(=O)(=O)O)N(Cl)Cl	QYNRGGHZWCUZLK-UHFFFAOYSA-N	No	-1.9	220.968	0
6078282	3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol			C18H20O6	COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O)O	YUSYSJSHVJULID-AATRIKPKSA-N	No	3.4	332.126	0
6538897	1-Azakenpaullone			C15H10BrN3O	C1C2=C(C3=C(C=CC=N3)NC1=O)NC4=C2C=C(C=C4)Br	NTSBZVCEIVPKBJ-UHFFFAOYSA-N	No	2.2	327.001	0
73243	10191-18-1			C6H15NO5S	C(CO)N(CCO)CCS(=O)(=O)O	AJTVSSFTXWNIRG-UHFFFAOYSA-N	No	-4.5	213.067	0
110820	Ephenidine			C16H20ClN	CCNC(CC1=CC=CC=C1)C2=CC=CC=C2.Cl	WOSDTAOMYCNNJE-UHFFFAOYSA-N	Yes	NA	261.128	0
2735485	1-Benzylhydantoin			C10H10N2O2	C1C(=O)NC(=O)N1CC2=CC=CC=C2	VJUNTPRQTFDQMF-UHFFFAOYSA-N	No	0.6	190.074	0
264818	25507-29-3			C11H12N4O2	C1=CC=C(C=C1)CNC2=C(NC(=O)NC2=O)N	BPKMXXXUDCOYFU-UHFFFAOYSA-N	No	0.2	232.096	0
108168	Aristolochic acid B			C16H9NO6	C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-]	MEEXETVZNQYRSP-UHFFFAOYSA-N	No	3.6	311.043	0
124428	127191-86-0			C27H22N6O7	COC1=CC=CC2=C1C(=NC3=C4C(=NC=N3)N(C=N4)C5CC(C(O5)CO)O)C6=C7C2=C8C(=CC7=C(N6)O)OCO8	UJUDOVXXLPFCGM-UHFFFAOYSA-N	No	2.9	542.155	0
135659035	dG-Aai			C27H22N6O8	COC1=CC=CC2=C1C(=NC3=NC4=C(C(=O)N3)N=CN4C5CC(C(O5)CO)O)C6=C7C2=C8C(=CC7=C(N6)O)OCO8	PUXFRPIFXZMXIW-LHQICUJCSA-N	No	2.4	558.15	0
6445539	Iferanserin			C23H28N2O	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C=CC3=CC=CC=C3	UXIPFQUBOVWAQW-UEBLJOKOSA-N	No	4.7	348.22	0
12000328	N-Desmethyl Rosiglitazone		HMDB0060980	C17H17N3O3S	C1=CC=NC(=C1)NCCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	ZJQTVMXUIGXRMR-UHFFFAOYSA-N	No	3	343.099	0
10788000	Quetiapine Sulfone			C21H25N3O4S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3S(=O)(=O)C4=CC=CC=C42	SQUTWXZEWJNIQN-UHFFFAOYSA-N	No	0.9	415.157	0
24533	SODIUM AMIDE			H2NNa	[NH2-].[Na+]	ODZPKZBBUMBTMG-UHFFFAOYSA-N	Yes	NA	39.008	0
20226420	Romifidine hydrochloride			C9H10BrClFN3	C1CN=C(N1)NC2=C(C=CC=C2Br)F.Cl	SDXVSIWCVTYYQN-UHFFFAOYSA-N	Yes	NA	292.973	0
25060093	AL 8697			C21H21F3N4O	CC1=C(C=C(C=C1C2=C(C3=NN=C(N3C=C2F)C(C)(C)C)F)C(=O)NC4CC4)F	ZVBTZTQYHOXIBC-UHFFFAOYSA-N	No	5	402.167	0
1760913	UNII-LE2264A962			C9H14N4O3	C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN	CQOVPNPJLQNMDC-SSDOTTSWSA-N	No	-4	226.107	0
136392172	maleimide hydrazone			C4H5N3O	C1=C(NC(=C1)O)N=N	FVWKFDRZDTWXGT-UHFFFAOYSA-N	No	1.7	111.043	0
88125	80983-34-2	C16627		C10H13N3O2S	CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)N	WTPBIYSMFKUQKY-UHFFFAOYSA-N	No	1.4	239.073	0
6426756	Desmethyl Bosentan			C26H27N5O6S	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4O	STTLKJGYAWXIPP-UHFFFAOYSA-N	No	3.5	537.168	0
6426757	Hydroxy Desmethyl Bosentan			C26H27N5O7S	CC(C)(CO)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4O	JXXCMZWROOURSZ-UHFFFAOYSA-N	No	2.3	553.163	0
22342395	xanthine oxide			C5H4N4O3	C1=NC2=C(N1)C(=O)[NH+](C(=O)N2)[O-]	NWRVKNWMZUVXOH-UHFFFAOYSA-N	No	-0.8	168.028	0
129827854	carboxymethylbutyl hydroxychroman			C15H20O4	CCCCC1(C(CC2=CC=CC=C2O1)CC(=O)O)O	ZRMMJJQPWWORHC-UHFFFAOYSA-N	No	2.8	264.136	0
16131017	RS 20			C98H168N38O25	CCC(C)C(C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)N	RSZXBMSXYNEZRE-RLJDRNPGSA-N	No	-11.2	2278.308	0
10887728	ESCULEOSIDE A			C58H95NO29	CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC11C(CC(CN1)COC1C(C(C(C(O1)CO)O)O)O)OC(=O)C	VSQBWNYALURFOT-ZSFCQSFNSA-N	No	-3.9	1269.599	0
71306335	ESCULEOGENIN A			C27H45NO4	CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)OC16C(CC(CN6)CO)O	FBKQAVWTYDQPAB-HBDLFPIVSA-N	No	4	447.335	0
442553	Tecomine	C09988		C11H17NO	CC1CN(CC2C1=CC(=O)C2C)C	QGCAKXUASFKRJA-NRPADANISA-N	No	0.9	179.131	0
75231	4-Methoxysalicylic acid		HMDB0131176	C8H8O4	COC1=CC(=C(C=C1)C(=O)O)O	MRIXVKKOHPQOFK-UHFFFAOYSA-N	No	2	168.042	0
12288	4-CHLOROPYRIDINE			C5H4ClN	C1=CN=CC=C1Cl	PVMNPAUTCMBOMO-UHFFFAOYSA-N	No	1.3	113.003	0
23670670	Potassium phenoxide			C6H5KO	C1=CC=C(C=C1)[O-].[K+]	ZGJADVGJIVEEGF-UHFFFAOYSA-M	Yes	NA	131.998	0
249651	4-phenoxypyridine			C11H9NO	C1=CC=C(C=C1)OC2=CC=NC=C2	OATKXQIGHQXTDO-UHFFFAOYSA-N	No	2.4	171.068	0
2737138	130423-83-5			C13H8O3	C1=CC=C(C=C1)C#CC2=CC=C(O2)C(=O)O	HFYACYZCOUYIFR-UHFFFAOYSA-N	No	2.9	212.047	0
135959367	AD 123			C14H18Br2N4O	C1=C[N+](=CC=C1C=NO)CCC[N+]2=CC=C(C=C2)N.[Br-].[Br-]	PXBBNCYJQXCLRG-UHFFFAOYSA-N	Yes	NA	417.983	0
87354512	s-nitroglutathione			C10H16N4O8S	C(CC(=O)NC(CS[N+](=O)[O-])C(=O)NCC(=O)O)C(C(=O)O)N	YCXQDCDFQROPND-WDSKDSINSA-N	No	-4.4	352.069	0
237305	MLS002702849			C14H16N8O6S	CN1C=NC(=C1SC2=NC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)N)[N+](=O)[O-]	WJPLSTABBCGIQS-UHFFFAOYSA-N	No	-0.9	424.091	0
14925627	Isoquinoline-3-carboxamide			C10H8N2O	C1=CC=C2C=NC(=CC2=C1)C(=O)N	KKSZSACCVDIWIE-UHFFFAOYSA-N	No	1.3	172.064	0
11625114	AVE-8134			C22H23NO5	CC1=C(C(=CC=C1)COCCCOCC2=COC(=N2)C3=CC=CC=C3)C(=O)O	WLHOBCUVPMOXAT-UHFFFAOYSA-N	No	3.3	381.158	0
9826034	GNTI			C27H29N5O3	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N	VLNHDKDBGWXJEE-GYHUNEDQSA-N	No	1.8	471.227	0
13743593	Dansyl-L-norvaline cyclohexylammonium salt			C17H22N2O4S	CCCC(C(=O)O)NS(=O)(=O)C1=CC=CC2=C1C=CC=C2N(C)C	XRCZZVVWVGSUGJ-AWEZNQCLSA-N	No	3.3	350.13	0
23618202	4033-46-9			C6H11NO4S	C(CSCC(C(=O)O)N)C(=O)O	FBPINGSGHKXIQA-BYPYZUCNSA-N	No	-3.2	193.041	0
82140	1H-Imidazol-2-amine			C3H5N3	C1=CN=C(N1)N	DEPDDPLQZYCHOH-UHFFFAOYSA-N	No	-0.3	83.048	0
129650270	2,2'-bis(4-chlorophenyl)-1,1-dichloroethylene			C14H9Cl4-	C1=CC(=CC=C1C=C(Cl)[Cl-]C2=CC=C(C=C2)Cl)Cl	PLJMPIOTMKLSAA-NTEUORMPSA-N	No	6.6	318.943	-1
129774844	2,2'-bis(4-chlorophenyl)-1,1,1-trichloro-ethane			C14H10Cl5-	C1=CC(=CC=C1CC(Cl)(Cl)[Cl-]C2=CC=C(C=C2)Cl)Cl	BAFZFQFFIBLJSY-UHFFFAOYSA-N	No	7	354.92	-1
558102	Dichloromethyl ether			C2H2Cl4O	C(OC(Cl)Cl)(Cl)Cl	HKYGSMOFSFOEIP-UHFFFAOYSA-N	No	3	183.883	0
190982	Echitamidine			C20H24N2O3	CC(C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC)O	DWLJVOJBWLYMJO-CZGIKHJPSA-N	No	1.9	340.179	0
399204	crinamidine	C12168		C17H19NO5	COC1=C2CN3CCC4(C3CC(C5C4O5)O)C2=CC6=C1OCO6	HHEOZJCKMANJQV-CUQLUGJVSA-N	No	0.8	317.126	0
56928184	nobori	D09983		C55H87NO14	CCOCCOC1CCC(CC1OC)CC(C)C2CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)OC)C)C)C)OC)O)C)C	YYSFXUWWPNHNAZ-OSDRTFJJSA-N	No	6.8	985.613	0
136901281	Biolimus			C51H79NO13	CC1CCC2(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC1O2)OC)C)C)C)OC)O)C)C)C(C)CC4CCC(C(C4)OC)O)O	OJHSOZISUPQYSD-HGFAMEJUSA-N	No	6	913.555	0
11158972	Umirolimus			C55H87NO14	CCOCCOC1CCC(CC1OC)CC(C)C2CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)OC)C)C)C)OC)O)C)C	YYSFXUWWPNHNAZ-PKJQJFMNSA-N	No	6.8	985.613	0
5317425	Furanodienone		HMDB0036768	C15H18O2	CC1=CC(=O)C2=C(CC(=CCC1)C)OC=C2C	XVOHELPNOXGRBQ-IKVLVDHLSA-N	No	2.9	230.131	0
21117449	NSC49928			C10H12ClN5O4	C1=NC2=C(C(=N1)N)N=CN2C(C=O)OC(CO)C=O.Cl	DVZMDZKOYUJXQM-UHFFFAOYSA-N	Yes	NA	301.058	0
16305	2050-47-7			C12H8Br2O	C1=CC(=CC=C1OC2=CC=C(C=C2)Br)Br	YAWIAFUBXXPJMQ-UHFFFAOYSA-N	No	4.1	327.892	0
99738037	UNII-K3YT3PC74T			C22H24BrFN4O3	C[N+]1(CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC)[O-]	CNFXJGPXGDNUHJ-UHFFFAOYSA-N	No	4.4	490.102	0
134692075	lyso-GM2			C49H87N3O25	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)N)O	HJGYLPAYCLTJHY-MHSYEPQSSA-N	No	-5.4	1117.563	0
9548703	guaiane			C15H28	CC1CCC(CC2C1CCC2C)C(C)C	QAQCPAHQVOKALN-RMEBNNNOSA-N	No	6.2	208.219	0
25201068	CANAVANINOSUCCINATE		HMDB0012197	C9H16N4O7	C(CONC(=NC(CC(=O)O)C(=O)O)N)C(C(=O)O)N	SGYMGUGIGTWWLU-UHFFFAOYSA-N	No	-4.8	292.102	0
491022	Alamifovir			C19H20F6N5O5PS	COC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	VDBGPMJFHCJMOL-UHFFFAOYSA-N	No	3.4	575.083	0
25061501	1004990-28-6			C20H22F2N6O	CCC1=CNC2=C1C(=NC=N2)N3CCC(C3)(CNC(=O)C4=C(C=C(C=C4)F)F)N	MOZRQQTUYAYCQT-FQEVSTJZSA-N	No	2.2	400.182	0
122081	PINOKALANT			C41H48N2O9	COC1=C(C(=C(C=C1)CCN(CCC2=C(C(=C(C=C2)OC)OC)OC)C(=O)C(C3=CC=CC=C3)C4=NCCC5=CC(=C(C=C54)OC)OC)OC)OC	PYWYBTRACMRUQV-UHFFFAOYSA-N	No	6.6	712.336	0
5281490	Onopordopicrin	C09520		C19H24O6	CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)CO	NOZAJYKZMCFNFG-WULVTUHRSA-N	No	0.9	348.157	0
11284169	Sagopilone	D09721		C30H41NO6S	CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)CC=C)(C)C)O)C3=CC4=C(C=C3)SC(=N4)C)C	BFZKMNSQCNVFGM-UCEYFQQTSA-N	No	4.9	543.265	0
656731	Chromanol 293B	C13778		C15H20N2O4S	CCS(=O)(=O)N(C)C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O	HVSJHHXUORMCGK-UHFFFAOYSA-N	No	0.9	324.114	0
11953876	SCHEMBL19718129		HMDB0006870	C26H44N7O18P3S	CC(C)(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	PEVZKILCBDEOBT-XBTRWLRFSA-N	No	-5.7	867.168	0
6452480	516-53-0			C21H36O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	YWYQTGBBEZQBGO-XFHAOOBSSA-N	No	5.2	320.272	0
10052040	otenabant	D09362		C25H25Cl2N7O	CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N	UNAZAADNBYXMIV-UHFFFAOYSA-N	No	4.3	509.15	0
10176127	Pyridine hydrochloride			C5H6ClN	C1=CC=NC=C1.Cl	AOJFQRQNPXYVLM-UHFFFAOYSA-N	Yes	NA	115.019	0
5282748	9Z-Heptadecenoic acid		HMDB0062437	C17H32O2	CCCCCCCC=CCCCCCCCC(=O)O	QSBYPNXLFMSGKH-HJWRWDBZSA-N	No	6.9	268.24	0
92431	Clodinafop-Propargyl			C17H13ClFNO4	CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl	JBDHZKLJNAIJNC-LLVKDONJSA-N	No	3.9	349.052	0
75607486	Lamivudine-triphosphate		HMDB0060640	C8H14N3O12P3S	C1C(OC(S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N	YLEQMGZZMCJKCN-UHFFFAOYSA-N	No	-4.2	468.951	0
5706737	4-(4-Diethylaminostyryl)-1-methylpyridinium iodide			C18H23IN2	CCN(CC)C1=CC=C(C=C1)C=CC2=CC=[N+](C=C2)C.[I-]	WIPKWLIHFGTFQV-UHFFFAOYSA-M	Yes	NA	394.091	0
15979285	GPO-VIR			C33H37N9O8S	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4.CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO.C1C(OC(S1)CO)N2C=CC(=NC2=O)N	FEOBXHIFUYOHBP-KPTOQMEFSA-N	Yes	NA	719.249	0
6957	PHTHALAMIC ACID			C8H7NO3	C1=CC=C(C(=C1)C(=O)N)C(=O)O	CYMRPDYINXWJFU-UHFFFAOYSA-N	No	0.1	165.043	0
13399	1H-Indazol-3-amine			C7H7N3	C1=CC=C2C(=C1)C(=NN2)N	YDTDKKULPWTHRV-UHFFFAOYSA-N	No	1.2	133.064	0
24800541	Delanzomib	D10110		C21H28BN3O5	B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)O	SJFBTAPEPRWNKH-CCKFTAQKSA-N	No	NA	413.212	0
5367980	Aldicarb sulphoxide			C7H14N2O3S	CC(C)(C=NOC(=O)NC)S(=O)C	BXPMAGSOWXBZHS-UITAMQMPSA-N	No	-0.2	206.073	0
16019980	1-Arachidonoyl-sn-glycerol		HMDB0011578	C23H38O4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O	DCPCOKIYJYGMDN-HUDVFFLJSA-N	No	5.5	378.277	0
13241211	2,5-Dideoxystreptamine			C6H14N2O2	C1C(C(CC(C1N)O)O)N	NCLVCCNBKRLETR-FBXFSONDSA-N	No	-2.3	146.106	0
131752194	Spinosin A		HMDB0037465	C39H42O19	COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O	BFWPTYMTWQBGHH-RUDMXATFSA-N	No	0.6	814.232	0
11236126	Seladelpar			C21H23F3O5S	CCOC(COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C	JWHYSEDOYMYMNM-QGZVFWFLSA-N	No	5.2	444.122	0
11300750	Mycoepoxydiene			C16H18O5	CC1C2C=CC=CC(C1C3C(C=CC(=O)O3)OC(=O)C)O2	MQZRLGPPQPUHBI-SUVXLDSESA-N	No	2	290.115	0
216295	UNII-8Z05BX342T			C21H40N8O5	CCN(C(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)CN	LPKPGXJXCZNDJO-JYJNAYRXSA-N	No	-4.7	484.312	0
557600	3-Methyl-1H-pyrazole-4-carboxylic acid			C5H6N2O2	CC1=C(C=NN1)C(=O)O	HLYYXPDTFLUERX-UHFFFAOYSA-N	No	0.1	126.043	0
10250813	SR-12			C26H17NO4	C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5OCC6=CN=CC=C6)OC3=CC=C2	SGJWQZBJMZSHGT-UHFFFAOYSA-N	No	4.8	407.116	0
76960417	Cefilavancin			C87H95Cl3N16O28S2	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)NCCCON=C(C1=C(SC(=N1)N)Cl)C(=O)NC1C2N(C1=O)C(=C(CS2)C[N+]1=CC=CC=C1)C(=O)[O-])O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O	OGUAFUAJSPORAH-KHCCTVBNSA-N	No	-0.3	1980.501	0
75066	2144-53-8			C12H9F13O2	CC(=C)C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	CDXFIRXEAJABAZ-UHFFFAOYSA-N	No	5.9	432.039	0
6440180	Altropane			C18H21FINO2	COC(=O)C1C2CCC(N2CC=CI)CC1C3=CC=C(C=C3)F	GTQLIPQFXVKRKJ-UNSMHXHVSA-N	No	3.9	429.06	0
57426053	water mercury			H2HgO	O.[Hg]	QFAXIZQBSCGJMA-UHFFFAOYSA-N	Yes	NA	219.981	0
2419	Bmy-7378			C22H31N3O3	COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O	AYYCFGDXLUPJAQ-UHFFFAOYSA-N	No	2.8	385.237	0
130013	Probestin			C26H38N4O6	CC(C)CC(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(C(CC3=CC=CC=C3)N)O	CEQMEILRVSCKGT-FXTUREPZSA-N	No	-0.9	502.279	0
135509864	dCpdG			C19H25N8O10P	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O	OBCJQWSXSLYWHI-WKSZEZMPSA-N	No	-4.6	556.143	0
8467	ETHYL VANILLIN	D01086	HMDB0029665	C9H10O3	CCOC1=C(C=CC(=C1)C=O)O	CBOQJANXLMLOSS-UHFFFAOYSA-N	No	1.6	166.063	0
68093	Dipyrocetyl	D07290		C11H10O6	CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O	NYIZXMGNIUSNKL-UHFFFAOYSA-N	No	0.9	238.048	0
44224257	Filanesib			C20H22F2N4O2S	CN(C(=O)N1C(SC(=N1)C2=C(C=CC(=C2)F)F)(CCCN)C3=CC=CC=C3)OC	LLXISKGBWFTGEI-FQEVSTJZSA-N	No	3.3	420.143	0
11650937	Capiri			C48H60FN7O12	CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O.CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7	PGMBSCDPACPRSG-SCSDYSBLSA-N	Yes	NA	945.428	0
132629	L-703606			C27H29IN2	C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5I	WSLTYZVXORBNLB-KAYWLYCHSA-N	No	6	508.138	0
91691127	334994-34-2			C41H58N8O7	CCCCC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)CNC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)N	LOHDEFSMLITXTG-RZAPKHMUSA-N	No	1.6	774.443	0
9917021	Casopitant			C30H35F7N4O2	CC1=C(C=CC(=C1)F)C2CC(CCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C(=O)C	XGGTZCKQRWXCHW-WMTVXVAQSA-N	No	5.3	616.265	0
5458879	p-coumaroylserotonin		HMDB0038340	C19H18N2O3	C1=CC(=CC=C1C=CC(=O)NCCC2=CNC3=C2C=C(C=C3)O)O	WLZPAFGVOWCVMG-FPYGCLRLSA-N	No	2.2	322.132	0
204102	Razaxaban			C24H20F4N8O2	CN(C)CC1=NC=CN1C2=CC(=C(C=C2)NC(=O)C3=CC(=NN3C4=CC5=C(C=C4)ON=C5N)C(F)(F)F)F	OFJRNBWSFXEHSA-UHFFFAOYSA-N	No	3.1	528.165	0
3001386	Isoxyl	D07246		C23H32N2O2S	CC(C)CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCCC(C)C	BWBONKHPVHMQHE-UHFFFAOYSA-N	No	6.4	400.218	0
44158492	AM-211			C27H27F3N2O4	CCN(CC1=C(C=CC(=C1)C(F)(F)F)C2=C(C=CC(=C2)CC(=O)O)OC)C(=O)NCC3=CC=CC=C3	OPXIRFWNLBDKQB-UHFFFAOYSA-N	No	4.9	500.192	0
29918986	Rosuvastatin Lactone		HMDB0060941	C22H26FN3O5S	CC(C)C1=NC(=NC(=C1C=CC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C	SOEGVMSNJOCVHT-VEUZHWNKSA-N	No	2.4	463.158	0
49773794	OCCIDIOFUNGIN			C39H55N11O13	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)O)N.C(C(C(=O)O)N)C(=O)N	YFECWBMNKGTMDR-DTNGRWHMSA-N	Yes	NA	885.398	0
6440534	Kaerophyllin			C21H20O6	COC1=C(C=C(C=C1)C=C2C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC	CSKOHFAJPKLSBP-MDNIKOHYSA-N	No	3.7	368.126	0
6540277	HQL-79			C22H27N5O	C1CN(CCC1OC(C2=CC=CC=C2)C3=CC=CC=C3)CCCC4=NNN=N4	TZQGXAHOROZEKN-UHFFFAOYSA-N	No	3.8	377.222	0
5281425	Pteryxin	C09307		C21H22O7	CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C	LYUZYPKZQDYMEE-YRCPKEQFSA-N	No	3.1	386.137	0
10424762	2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone		HMDB0037376	C18H18O4	CC1=C(C(=C(C(=C1O)C(=O)C=CC2=CC=CC=C2)OC)C)O	TZEQDSMFACWASC-MDZDMXLPSA-N	No	4.2	298.121	0
44464860	DLin-KC2-DMA			C43H79NO2	CCCCCC=CCC=CCCCCCCCCC1(OCC(O1)CCN(C)C)CCCCCCCCC=CCC=CCCCCC	LRFJOIPOPUJUMI-KWXKLSQISA-N	No	15.7	641.611	0
10376	kavain			C14H14O3	COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2	XEAQIWGXBXCYFX-UHFFFAOYSA-N	No	2.5	230.094	0
5315459	Bilobetin		HMDB0030833	C31H20O10	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O	IWEIJEPIYMAGTH-UHFFFAOYSA-N	No	5.4	552.106	0
119041	Obacunone	C08775		C26H30O7	CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C	MAYJEFRPIKEYBL-OASIGRBWSA-N	No	3.2	454.199	0
10131826	3-O-Caffeoylshikimic acid			C16H16O8	C1C(C(C(C=C1C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	MRDAXWGGWWDUKL-VKJPNVGWSA-N	No	0.2	336.085	0
7751	ETHYL CHLOROACETATE			C4H7ClO2	CCOC(=O)CCl	VEUUMBGHMNQHGO-UHFFFAOYSA-N	No	0.9	122.013	0
198757	Repinotan			C21H24N2O4S	C1CC2=CC=CC=C2OC1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O	YGYBFMRFXNDIPO-QGZVFWFLSA-N	No	3	400.146	0
45040448	D,L-Sulforaphane Glutathione			C16H28N4O7S3	CS(=O)CCCCNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	ROARKYNVUQLTDP-QGQIPBJJSA-N	No	-4.1	484.112	0
45040443	D,L-Sulforaphane N-Acetyl-L-cysteine		HMDB0061113	C11H20N2O4S3	CC(=O)NC(CSC(=S)NCCCCS(=O)C)C(=O)O	IIHBKTCHILXGOT-UHFFFAOYSA-N	No	-0.2	340.059	0
6433206	Sulforaphene		HMDB0031573	C6H9NOS2	CS(=O)C=CCCN=C=S	QKGJFQMGPDVOQE-HWKANZROSA-N	No	1.5	175.013	0
18688886	SCHEMBL8199557			C15H8Cl2O3	C1=CC=C(C(=C1)C2=C(OC3=C2C=C(C=C3)Cl)C(=O)O)Cl	HPZFXJBDACEWCH-UHFFFAOYSA-N	No	5.1	305.985	0
102357847	RT-93			C21H13ClO3	C1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=C3C4=CC=CC=C4Cl)C(=O)O	JZXXDGBTJFENCE-UHFFFAOYSA-N	No	6.1	348.055	0
136067	2,6-Naphthyridine			C8H6N2	C1=CN=CC2=C1C=NC=C2	SSNMISUJOQAFRR-UHFFFAOYSA-N	No	1	130.053	0
9719	Cloflucarban	D03548		C14H9Cl2F3N2O	C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)Cl	ZFSXZJXLKAJIGS-UHFFFAOYSA-N	No	5.3	348.004	0
99514	Isosteviol			C20H30O3	CC12CCC3C4(CCCC(C4CCC3(C1)CC2=O)(C)C(=O)O)C	KFVUFODCZDRVSS-XGBBNYNSSA-N	No	4.3	318.219	0
76967443	Mangafodipir			C22H30MnN4O14P2	CC1=C(C(=CC(=N1)COP(=O)(O)[O-])CN(CCN(CC2=CC(=NC(=C2O)C)COP(=O)(O)[O-])CC(=O)O)CC(=O)O)O.[Mn+2]	CXFKOLCMCRBYPL-UHFFFAOYSA-L	Yes	NA	691.061	0
637394	Hirsutanone			C19H20O5	C1=CC(=C(C=C1CCC=CC(=O)CCC2=CC(=C(C=C2)O)O)O)O	VWHYFMQKJYFLCC-DUXPYHPUSA-N	No	3.1	328.131	0
5462355	Indinavir sulfate	"C08089;D00897"		C36H49N5O8S	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.OS(=O)(=O)O	NUBQKPWHXMGDLP-BDEHJDMKSA-N	Yes	NA	711.33	0
49870934	Balsaminol F			C30H50O3	CC(CC(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)O)C)C)C	WKIUWXJRQZRPNJ-HCBDOCHMSA-N	No	6.8	458.376	0
57390193	Balsaminoside B			C36H60O8	CC(CC(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C	POYBZOIHJHDZFP-MNOOCEDISA-N	No	5.2	620.429	0
57402436	Kuguaglycoside A			C37H62O8	CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)OC)C)C)C	XKIOBGLXHAQKNC-QQTXJLPISA-N	No	5.7	634.444	0
56656253	Triacetylbalsaminol F			C36H56O6	CC(CC(C=C(C)C)OC(=O)C)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC(=O)C)OC(=O)C)C)C)C	GXSSFBXVARVYOU-JJYLABBESA-N	No	8.5	584.408	0
57395417	Tribenzoylbalsaminol F			C51H62O6	CC(CC(C=C(C)C)OC(=O)C1=CC=CC=C1)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)C)C)C	CBPYGZZVJLABTM-MXHWHTTGSA-N	No	13.5	770.455	0
458027	Benzamide riboside			C12H15NO5	C1=CC(=CC(=C1)C2C(C(C(O2)CO)O)O)C(=O)N	WIYQAQIDVXSPMY-DBIOUOCHSA-N	No	-1	253.095	0
122231	Reactive Yellow 86			C18H14Cl2N8Na2O9S2	CCN1C(=C(C(=C(C1=O)N=NC2=CC(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC3=NC(=NC(=N3)Cl)Cl)C)C(=O)N)O.[Na+].[Na+]	WOFHPDGARHNFJI-UHFFFAOYSA-L	Yes	NA	665.95	0
1779	5,7-Dichlorokynurenic acid			C10H5Cl2NO3	C1=C(C=C2C(=C1Cl)C(=O)C=C(N2)C(=O)O)Cl	BGKFPRIGXAVYNX-UHFFFAOYSA-N	No	2.5	256.965	0
135413544	Ceftobiprole medocaril			C26H26N8O11S2	CC1=C(OC(=O)O1)COC(=O)N2CCC(C2)N3CCC(=CC4=C(N5C(C(C5=O)NC(=O)C(=NO)C6=NSC(=N6)N)SC4)C(=O)O)C3=O	HFTSMHTWUFCYMJ-YIOMYIDASA-N	No	0.4	690.116	0
182537	Riparin III			C16H17NO4	COC1=CC=C(C=C1)CCNC(=O)C2=C(C=CC=C2O)O	UNMMJIGEEXRNET-UHFFFAOYSA-N	No	3.5	287.116	0
3083797	Dihydroalatamide			C16H17NO2	COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2	RAOWOXJDGFFKKD-UHFFFAOYSA-N	No	3.1	255.126	0
10389431	Advantame anhydrous			C24H30N2O7	COC1=C(C=C(C=C1)CCCNC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)OC)O	YTKBWWKAVMSYHE-OALUTQOASA-N	No	0.2	458.205	0
152115	2,2,3,3-Tetramethylcyclopropanecarboxylic acid			C8H14O2	CC1(C(C1(C)C)C(=O)O)C	SFHVXKNMCGSLAR-UHFFFAOYSA-N	No	1.9	142.099	0
11698390	AMN082			C28H30Cl2N2	C1=CC=C(C=C1)C(C2=CC=CC=C2)NCCNC(C3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl	YRQCDCNQANSUPB-UHFFFAOYSA-N	Yes	NA	464.179	0
71484494	Methylsamidorphan			C22H29N2O4+	C[N+]1(CCC23CC(=O)CCC2(C1CC4=C3C(=C(C=C4)C(=O)N)O)O)CC5CC5	ATCVVCBJNHXIEX-ZAHKBLQYSA-O	No	1.1	385.213	1
70789014	surfactin A			C51H89N7O13	CC(C)CCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O	PBEDWPIWZYHNPL-RHKAOURMSA-N	No	7.7	1007.652	0
5320351	Artemetin		HMDB0030095	C20H20O8	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC	RIGYMJVFEJNCKD-UHFFFAOYSA-N	No	3.4	388.116	0
12285822	Sulfathiazole sodium			C9H8N3NaO2S2	C1=CC(=CC=C1N)S(=O)(=O)[N-]C2=NC=CS2.[Na+]	GWIJGCIVKLITQK-UHFFFAOYSA-N	Yes	NA	276.996	0
27414	Of 2527			C22H29ClN2O	C1CC[NH+]2CCCC(C2C1)CN3C4=CC=CC=C4C5=C3C(=O)CCC5.[Cl-]	TYABWGFSNLPVPR-UHFFFAOYSA-N	Yes	NA	372.197	0
9868980	Diazepinomicin			C28H34N2O4	CC(=CCCC(=CCCC(=CCN1C2=CC(=CC(=C2NC3=C(C1=O)C=CC=C3O)O)O)C)C)C	SALVHVNECODMJP-GNUCVDFRSA-N	No	6.7	462.252	0
15951505	Lobeglitazone sulfate			C24H26N4O9S2	CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC(=NC=N3)OC4=CC=C(C=C4)OC.OS(=O)(=O)O	IFBYQAMJTBOBHB-UHFFFAOYSA-N	Yes	NA	578.114	0
452313	"phosphane; tungsten; tetracontahydrate"			H83O40PW12	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.P.[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W]	BCTWNMTZAXVEJL-UHFFFAOYSA-N	Yes	NA	2959.832	0
54575322	UNII-TOZ93UY3AX			C60H80N14O14	CN1C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C1=O)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCNC(=O)C5=CC=C(C=C5)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O	OSUJVKAXNLHVRB-HUMWUIFSSA-N	No	-6.3	1220.598	0
351819	5-Pyrimidinecarboxamide			C5H5N3O	C1=C(C=NC=N1)C(=O)N	QDXGKRWDQCEABB-UHFFFAOYSA-N	No	-0.9	123.043	0
44227764	Sunflower trypsin inhibitor-1			C68H106N18O18S2	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)C(C)CC)C(C)O)CCCCN)C(C)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)CC6=CC=CC=C6)CC(=O)O)CCCN=C(N)N	DAWQHKVVFXXATI-POKHXFSZSA-N	No	-3.8	1526.737	0
101118464	SFTI-1			C67H104N18O18S2	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)C(C)CC)CO)CCCCN)C(C)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)CC6=CC=CC=C6)CC(=O)O)CCCN=C(N)N	QQBRBPSSMDPLLA-WWHQHVJVSA-N	No	-4.2	1512.722	0
22063	2-THIOPHENECARBOXAMIDE			C5H5NOS	C1=CSC(=C1)C(=O)N	DENPQNAWGQXKCU-UHFFFAOYSA-N	No	0.5	127.009	0
9208	CINNOLINE			C8H6N2	C1=CC=C2C(=C1)C=CN=N2	WCZVZNOTHYJIEI-UHFFFAOYSA-N	No	0.9	130.053	0
69120707	UNII-6WKC8VL781			C20H26FNO2	CC1=CC=C(C=C1)C2CC3CCC(C2C(=O)OC)N3CC=CCF	XZWRXMFAFBSAJC-ONEGZZNKSA-N	No	3.6	331.195	0
25110406	1094042-01-9			C23H27N3O4	CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC	NUIKTBLZSPQGCP-UHFFFAOYSA-N	No	3.2	409.2	0
101742662	Xylene Red B			C27H30N2NaO7S2+	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)[O-].[Na+]	SXQCTESRRZBPHJ-UHFFFAOYSA-N	Yes	NA	581.139	1
1455	Pocapavir			C21H17Cl3O3	COC1=CC(=C(C=C1)OCC2=CC=C(C=C2)COC3=C(C=CC=C3Cl)Cl)Cl	XXMDDBVNWRWNCW-UHFFFAOYSA-N	No	6.7	422.024	0
3303383	Helicid			C13H16O7	C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O	OLZAGZCCJJBKNZ-UHFFFAOYSA-N	No	-0.9	284.09	0
9800708	RTI-336 free base			C24H25ClN2O	CC1=CC=C(C=C1)C2=NOC(=C2)C3C4CCC(N4C)CC3C5=CC=C(C=C5)Cl	AUXUFNHAVGIVDC-IKJKNFHUSA-N	No	5.6	392.166	0
29176	Of 2442			C21H29ClN2O3	CC[NH+](CC)CCCOC(=O)C1=CC2=C(C=C1)N(C3=C2CCCC3=O)C.[Cl-]	SDICYERAKGLDKP-UHFFFAOYSA-N	Yes	NA	392.187	0
196216	Curlone		HMDB0037068	C15H22O	CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1	JIJQKFPGBBEJNF-UHFFFAOYSA-N	No	4	218.167	0
78090	N,N-Dimethylhexylamine			C8H19N	CCCCCCN(C)C	QMHNQZGXPNCMCO-UHFFFAOYSA-N	No	2.6	129.152	0
6918281	Desisobutyrylciclesonide			C28H38O6	CC12CC(C3C(C1CC4C2(OC(O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O	OXPLANUPKBHPMS-ZXBNPROVSA-N	No	3.7	470.267	0
135445677	Akt1/2 kinase inhibitor			C36H32F3N7O4	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=C(N=C6C=C7C(=NC=N7)C=C6N5)C8=CC=CC=C8.C(=O)(C(F)(F)F)O.O	GXGCSBFXFZDOGT-UHFFFAOYSA-N	Yes	NA	683.247	0
21579713	1-methyl-1H-purine			C6H6N4	CN1C=C2C(=NC=N2)N=C1	HOQHWHPHNGJCIX-UHFFFAOYSA-N	No	-0.2	134.059	0
6918474	Carisbamate	D06573		C9H10ClNO3	C1=CC=C(C(=C1)C(COC(=O)N)O)Cl	OLBWFRRUHYQABZ-MRVPVSSYSA-N	No	1	215.035	0
115182	Vulgamycin			C22H20O10	COC1=CC(=O)OC(=C1)C2C3(CC4C(C2(C(C3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O	CTBBEXWJRAPJIZ-VKMWXFLYSA-N	No	-0.9	444.106	0
18184779	Compound 7600			C15H12N2O4	COC1=NN(C(=O)O1)C2=CC(=CC=C2)OC3=CC=CC=C3	MAWQNKAJQQKDTD-UHFFFAOYSA-N	No	3.4	284.08	0
21866502	oxadiazolone			C2H2N2O2	C1C(=O)N=NO1	ZVTQYRVARPYRRE-UHFFFAOYSA-N	No	0.5	86.012	0
11651	Trimethylbismuth			C3H9Bi	C[Bi](C)C	AYDYYQHYLJDCDQ-UHFFFAOYSA-N	No	NA	254.051	0
189062	Isochorismic acid	C00885		C10H10O6	C=C(C(=O)O)OC1C=CC=C(C1O)C(=O)O	NTGWPRCCOQCMGE-YUMQZZPRSA-N	No	0.8	226.048	0
71464503	3-hydroxydecanoylcarnitine			C17H33NO5	CCCCCCCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O	XZARHVHXYGIXLB-UHFFFAOYSA-N	No	3.6	331.236	0
19767332	N4,N9-Dimethylspermine			C12H30N4	CN(CCCCN(C)CCCN)CCCN	VCYSCRLAZCOBBO-UHFFFAOYSA-N	No	-0.2	230.247	0
6438349	phycocyanobilin			C33H38N4O6	CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)N2)CCC(=O)O)C)C	NNMALANKTSRILL-LXENMSTPSA-N	No	2.5	586.279	0
3080774	4-Amino-4-deoxyarabinose			C5H11NO4	C(C(C(C(C=O)O)O)N)O	YECZZWUIAXEARY-UOWFLXDJSA-N	No	-2.6	149.069	0
9209	1,7-NAPHTHYRIDINE			C8H6N2	C1=CC2=C(C=NC=C2)N=C1	MXBVNILGVJVVMH-UHFFFAOYSA-N	No	1.1	130.053	0
313325	aloin		HMDB0035219	C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-UHFFFAOYSA-N	No	-0.1	418.126	0
42620981	Physalin G		HMDB0034340	C28H30O10	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8=CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)OCC2C(=O)O3)C	CGVBSJOSWAZUIF-UHFFFAOYSA-N	No	-0.2	526.184	0
56843747	DELCASERTIB			C120H199N45O34S2	CC(C)CC(C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CSSCC(C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)N)N	XPXZTVWPRKJTAA-PJKOMPQUSA-N	No	-19.7	2879.47	0
115371	methoxyarsonic acid			CH5AsO4	CO[As](=O)(O)O	FRLCRPUWDUKNGO-UHFFFAOYSA-N	No	NA	155.94	0
16124688	Tecovirimat			C19H15F3N2O3	C1C2C1C3C=CC2C4C3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)C(F)(F)F	CSKDFZIMJXRJGH-VWLPUNTISA-N	No	2.6	376.103	0
3084059	Prochlorperazine Sulfoxide			C20H24ClN3OS	CN1CCN(CC1)CCCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl	AZGYHFQQUZPAFZ-SANMLTNESA-N	No	3.6	389.133	0
12333094	7-Hydroxy Prochlorperazine			C20H24ClN3OS	CN1CCN(CC1)CCCN2C3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl	BRUHMTGXYBUCRP-UHFFFAOYSA-N	No	4.5	389.133	0
10216733	571170-81-5			C21H19ClFNO4S	CS(=O)(=O)C1=C2C(=CC(=C1)F)C3=C(N2CC4=CC=C(C=C4)Cl)C(CC3)CC(=O)O	NXFFJDQHYLNEJK-UHFFFAOYSA-N	No	3.5	435.071	0
165225	Dehydrodieugenol	C10550		C20H22O4	COC1=C(C(=CC(=C1)CC=C)C2=CC(=CC(=C2O)OC)CC=C)O	KETPSFSOGFKJJY-UHFFFAOYSA-N	No	4.9	326.152	0
154407	75225-33-1			C20H22O4	COC1=CC(=CC(=C1O)OC2=C(C=C(C=C2)CC=C)OC)CC=C	IHJFUBOOWFHEMB-UHFFFAOYSA-N	No	5.2	326.152	0
131750208	Polident			B2H5KNa2O13S	[B-]1(OO[B-](OO1)(O)O)(O)O.OOS(=O)(=O)[O-].[Na+].[Na+].[K+]	NKUKNQZEIWQTHC-UHFFFAOYSA-M	Yes	NA	351.907	0
6992096	glutamide			C5H10N2O3	C(CC(=O)N)C(C(=O)[O-])[NH3+]	ZDXPYRJPNDTMRX-GSVOUGTGSA-N	No	-2.5	146.069	0
9543378	6,7-Benzocoumarin	C16211		C13H8O2	C1=CC=C2C=C3C(=CC2=C1)C=CC(=O)O3	JKOCGAMDKVAHCI-UHFFFAOYSA-N	No	3.2	196.052	0
518740	Arsenious acid		HMDB0015300	As2O3	O1[As]2O[As]1O2	GOLCXWYRSKYTSP-UHFFFAOYSA-N	No	NA	197.828	0
12275055	5h,6h,7h-pyrrolo[1,2-c]imidazole			C6H8N2	C1CC2=CN=CN2C1	INRNDPUMEATXKG-UHFFFAOYSA-N	No	0.4	108.069	0
22217	4-NONANOL			C9H20O	CCCCCC(CCC)O	IXUOEGRSQCCEHB-UHFFFAOYSA-N	No	3.2	144.151	0
14521038	Lyoniside			C27H36O12	COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(CO4)O)O)O	GWDZRGQRNHELQM-UHFFFAOYSA-N	No	0.5	552.221	0
14521040	nudiposide			C27H36O12	COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(CO4)O)O)O	GWDZRGQRNHELQM-NHJKQUFYSA-N	No	0.5	552.221	0
107721	Taxiphyllin	C01855		C14H17NO7	C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O	NVLTYOJHPBMILU-GMDXDWKASA-N	No	-0.9	311.101	0
1512534	259537-92-3			C10H20N2O2	CC(C)(C)OC(=O)N1CCCC1CN	SOGXYCNKQQJEED-MRVPVSSYSA-N	No	0.7	200.152	0
442510	Cleomiscosin A	C09922		C20H18O8	COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O	OCBGWPJNUZMLCA-NVXWUHKLSA-N	No	2.1	386.1	0
70690655	Vernolide A			C21H28O7	CC=C(C)C(=O)OC1CC(C2(CCC(O2)(C=C3C1=C(C(=O)O3)CO)C)OC)C	KZMMOGWSMBTTFY-GDFGMOSZSA-N	No	2.1	392.184	0
9890879	Imiglitazar			C28H26N2O5	CC1=C(N=C(O1)C2=CC=CC=C2)COC3=CC=C(C=C3)CON=C(CCC(=O)O)C4=CC=CC=C4	ULVDFHLHKNJICZ-QCWLDUFUSA-N	No	5.1	470.184	0
9960660	158442-41-2			C32H50N4O8	CCC(C)C(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C=O)NC(=O)OCC1=CC=CC=C1	TYFTWYMXUWCOOB-YICLCXKGSA-N	No	4.1	618.363	0
46186827	Carboetomidate			C15H17NO2	CCOC(=O)C1=CC=CN1C(C)C2=CC=CC=C2	YRYOWTHHYBWOJL-GFCCVEGCSA-N	No	3.2	243.126	0
346	4-Hydroxyphenyl hexopyranoside		HMDB0029943	C12H16O7	C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O	BJRNKVDFDLYUGJ-UHFFFAOYSA-N	No	-0.7	272.09	0
71751013	Nicotine N-glucuronide			C16H22N2O6	CN1CCCC1C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)[O-])O)O)O	SAWAIULJDYFLPD-CTTWBBHYSA-N	No	-2.3	338.148	0
689075	Methyl caffeate	C10477		C10H10O4	COC(=O)C=CC1=CC(=C(C=C1)O)O	OCNYGKNIVPVPPX-HWKANZROSA-N	No	1.5	194.058	0
3086146	Corynetoxin			C24H36N4O16	CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O)NC=O)CO)O)O	WQLKWNVBCAMBSA-QTONSFHWSA-N	No	-6.1	636.213	0
229774	Diethyl allyl phosphate			C7H15O4P	CCOP(=O)(OCC)OCC=C	GZNJJEODYYLYSA-UHFFFAOYSA-N	No	0.9	194.071	0
15390	TRIALLYL PHOSPHATE			C9H15O4P	C=CCOP(=O)(OCC=C)OCC=C	XHGIFBQQEGRTPB-UHFFFAOYSA-N	No	1.5	218.071	0
6450806	Laniquidar			C37H36N4O3	COC(=O)C1=CN=C2N1CCC3=CC=CC=C3C2=C4CCN(CC4)CCC5=CC=C(C=C5)OCC6=NC7=CC=CC=C7C=C6	TULGGJGJQXESOO-UHFFFAOYSA-N	No	5.8	584.279	0
29011	Stannic oxide			O2Sn	O=[Sn]=O	XOLBLPGZBRYERU-UHFFFAOYSA-N	No	NA	151.892	0
165618	Monocyclohexyl phthalate			C14H16O4	C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)O	PMDKYLLIOLFQPO-UHFFFAOYSA-N	No	2.9	248.105	0
3036247	5-Hydroxy-1-methylhydantoin			C4H6N2O3	CN1C(C(=O)NC1=O)O	UPSFNXFLBMJUQW-UHFFFAOYSA-N	No	-1.4	130.038	0
17290735	N-(Benzo[d][1,3]dioxol-5-ylmethyl)ethanamine hydrochloride			C10H14ClNO2	CCNCC1=CC2=C(C=C1)OCO2.Cl	KNQXEQOIRXNCPD-UHFFFAOYSA-N	Yes	NA	215.071	0
172717	Ageflex IBOMA			C14H22O2	CC(=C)C(=O)OC1CC2CCC1(C2(C)C)C	IAXXETNIOYFMLW-COPLHBTASA-N	No	4.3	222.162	0
126437	Furamidine			C18H16N4O	C1=CC(=CC=C1C2=CC=C(O2)C3=CC=C(C=C3)C(=N)N)C(=N)N	ZJHZBDRZEZEDGB-UHFFFAOYSA-N	No	2.2	304.132	0
75013	2-Chloro-4-fluoroaniline			C6H5ClFN	C1=CC(=C(C=C1F)Cl)N	XRAKCYJTJGTSMM-UHFFFAOYSA-N	No	2.4	145.009	0
126514	Dendrodoine			C13H12N4OS	CN(C)C1=NSC(=N1)C(=O)C2=CNC3=CC=CC=C32	XXIZLPNTFMKYIO-UHFFFAOYSA-N	No	3	272.073	0
23724965	Mirincamycin			C19H35ClN2O5S	CCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	UFFIWDQGZCWMIU-SRXGULELSA-N	No	2.7	438.196	0
49863434	Cis-Mirincamycin			C21H39ClN2O5S	CCCCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	TYZBOQDDMLGQMH-POMNMMQPSA-N	No	3.8	466.227	0
49863457	Trans-Mirincamycin			C21H39ClN2O5S	CCCCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	TYZBOQDDMLGQMH-NRVLZWKCSA-N	No	3.8	466.227	0
3087832	ST 566			C23H32ClNO3	CCCN(CC(C1=CC=CC=C1)O)C2CCC3=CC(=C(C=C3C2)OC)OC.Cl	IHBZRGCRJYDLEU-UHFFFAOYSA-N	Yes	NA	405.207	0
135565210	N-Desethyl Vardenafil			C21H28N6O4S	CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)C	OKUKNGDVADFTHE-UHFFFAOYSA-N	No	1.6	460.189	0
158606	Ethanediazonium			C2H5N2+	CC[N+]#N	YHXXRTABZHHPQS-UHFFFAOYSA-N	No	1.2	57.045	1
4266598	Ethenium			C2H5+	C[CH2+]	YQHHCMVUMULAPZ-UHFFFAOYSA-N	No	1.3	29.039	1
6918303	Palonosetron hydrochloride	D05343		C19H25ClN2O	C1CC2CN(C(=O)C3=C2C(=CC=C3)C1)C4CN5CCC4CC5.Cl	OLDRWYVIKMSFFB-SSPJITILSA-N	Yes	NA	332.166	0
19070287	1-Ethyl-6-fluoro-1,2,3,4-tetrahydroquinoline			C11H14FN	CCN1CCCC2=C1C=CC(=C2)F	XQSXTMUEVFFMQJ-UHFFFAOYSA-N	No	2.9	179.111	0
9823277	264W94			C23H31NO4S	CCCCC1(CS(=O)(=O)C2=CC(=C(C=C2C(N1)C3=CC=CC=C3)OC)OC)CC	CKFWDLFFXXVSBJ-DHIUTWEWSA-N	No	4.5	417.197	0
3477612	Phosphostim			C5H13BrO8P2	CC(CCOP(=O)(O)OP(=O)(O)O)(CBr)O	YKAYCWPQDPILSA-UHFFFAOYSA-N	No	-2	341.927	0
14254	2-DECANOL			C10H22O	CCCCCCCCC(C)O	ACUZDYFTRHEKOS-UHFFFAOYSA-N	No	4	158.167	0
66204	Neodymium trichloride			Cl3Nd	Cl[Nd](Cl)Cl	ATINCSYRHURBSP-UHFFFAOYSA-K	No	NA	246.814	0
6443491	LONCHOCARPENE			C21H22O3	CC1(C=CC2=C(O1)C=CC(=C2)C=CC3=CC(=CC(=C3)OC)OC)C	KCNQDEVRXLDSOE-AATRIKPKSA-N	No	5.1	322.157	0
5273759	Abacavir mixture with lamivudine			C22H29N9O4S	C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N.C1C(OC(S1)CO)N2C=CC(=NC2=O)N	UGWQMIXVUBLMAH-IVVFTGHFSA-N	Yes	NA	515.206	0
6453431	chromium(III) citrate			C6H5CrO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Cr+3]	SWXXYWDHQDTFSU-UHFFFAOYSA-K	Yes	NA	240.944	0
656664	Tropisetron hydrochloride	D02041		C17H21ClN2O2	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.Cl	XIEGSJAEZIGKSA-KOQCZNHOSA-N	Yes	NA	320.129	0
16061220	Amarouciaxanthin A			C40H54O5	CC1=CC(=O)CC(C1(CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C=C2C(CC(CC2(C)O)O)(C)C)C)C)O)(C)C	NBAOGGCOLYTLDU-MEPQDIAVSA-N	No	7.3	614.397	0
53483342	62681-86-1			C14H8O6	CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=CC(=O)C3=O)O	NPUXQAACUNUHIX-UHFFFAOYSA-N	No	1	272.032	0
4316933	Thamnolic acid			C19H16O11	CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C(=O)O)OC	RNCJCRJLNVRWJX-UHFFFAOYSA-N	No	3.1	420.069	0
5321482	Squamatic acid			C19H18O9	CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C(=O)O)O	WCWYEXBIRSSVGF-UHFFFAOYSA-N	No	3.8	390.095	0
5379540	Norstictic acid			C18H12O9	CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)O	IEVVSJFLBYOUCJ-UHFFFAOYSA-N	No	2.4	372.048	0
99613	Lecanoric acid	C02868		C16H14O7	CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O	HEMSJKZDHNSSEW-UHFFFAOYSA-N	No	3.6	318.074	0
167666	Barbatic acid			C19H20O7	CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OC	NMKBRSYSHBPUPY-UHFFFAOYSA-N	No	4.7	360.121	0
1202545	AG-205			C22H23ClN6OS	CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=O)CSC4=NN=NN4C5=CC=C(C=C5)Cl	GJNBAISSZRNGTM-UYAOXDASSA-N	No	4.2	454.134	0
21722188	Nothofagin			C21H24O10	C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)O)O)O	VZBPTZZTCBNBOZ-VJXVFPJBSA-N	No	0.2	436.137	0
24779632	MART-10			C29H50O4	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3)O)CCCO)O)C	OETBDAZRINTQAP-LIGXWKRTSA-N	No	5.1	462.371	0
163949	5-(3-Hydroxybenzoyl)-2-thiophenesulfonamide			C11H9NO4S2	C1=CC(=CC(=C1)O)C(=O)C2=CC=C(S2)S(=O)(=O)N	PTDJNLYHCHJVGJ-UHFFFAOYSA-N	No	1.8	282.997	0
11679800	Gypenoside VIII	C20725		C48H82O18	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C	RLDVZILFNVRJTL-IWFVLDDISA-N	No	2.4	946.55	0
12274207	5H-[1]benzopyrano[2,3-b]pyridine			C12H9NO	C1C2=C(N=CC=C2)OC3=CC=CC=C31	MXIYRNSRKGMBLQ-UHFFFAOYSA-N	No	2.7	183.068	0
129631243	dihydrocodeine tartrate			C22H27NO9	CN1CCC23C4C1CC5CC(=C(C=C5)OC)OC2C(C=C4)OOC(=O)C(C(C(=O)O3)O)O	LVLUQCJWEAYVCG-DYYBNORASA-N	No	0.5	449.169	0
159556	Cerebrocrast			C26H35F2NO7	CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OC(F)F)C(=O)OCCOCCC)C)C	ASCWBYZMMHUZMQ-UHFFFAOYSA-N	No	4.5	511.238	0
298086	3-(2-(Dimethylamino)ethyl)-5,5-dimethylhydantoin			C9H17N3O2	CC1(C(=O)N(C(=O)N1)CCN(C)C)C	UXCRUKRDSHSVCE-UHFFFAOYSA-N	No	-0.2	199.132	0
3495594	Ro 41-0960			C13H8FNO5	C1=CC=C(C(=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])F	RQPAUNZYTYHKHA-UHFFFAOYSA-N	No	3	277.039	0
129692232	3-hydroxy-3-methylglutarylcarnitine			C20H36N2O9	CC(CC(=O)C(C(C[N+](C)(C)C)O)C(=O)[O-])(CC(=O)C(C(C[N+](C)(C)C)O)C(=O)[O-])O	UIGGVTYQXJVTAE-UHFFFAOYSA-N	No	-1.3	448.242	0
129826171	2,4,6-trimethoxybenzylidene-tris(hydroxymethyl)ethane			C15H22O6	COC1=CC(=C(C(=C1)OC)C=CC(CO)(CO)CO)OC	OVEQLNFHKGZBQU-UHFFFAOYSA-N	No	0.5	298.142	0
23707337	842-15-9			C10H8KNO6S2	C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])S(=O)(=O)O)N.[K+]	GOPRYBNRWIBTIH-UHFFFAOYSA-M	Yes	NA	340.943	0
3026192	AC1MHGUQ			C17H27ClN2O	CC1=CC(=C(C(=C1)C)NC(=O)CNC2CCCCC2)C.Cl	WQICHTYULHDAHN-UHFFFAOYSA-N	Yes	NA	310.181	0
490367	23-hydroxytormentic acid			C30H48O6	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O	YCOKATFNRPZIIU-NIZSJLHKSA-N	No	4.3	504.345	0
54087886	benzyl styryl sulfone			C15H14O2S	C1=CC=C(C=C1)CS(=O)(=O)C=CC2=CC=CC=C2	MRTIWTGAGMZREP-UHFFFAOYSA-N	No	3.1	258.071	0
260148	Styryl sulfone			C16H14O2S	C1=CC=C(C=C1)C=CS(=O)(=O)C=CC2=CC=CC=C2	XJNHONCWGODPIZ-UHFFFAOYSA-N	No	3.6	270.071	0
73755180	bantag-1			C49H82N8O7+2	CC(C)CC(C(=O)NCC1=CCCC(=C1)C[N+](C)(C)C)NC(=O)CC(C(CC2CCCCC2)NC(C(CC3=C[NH+]=CN3)N(C)C(=O)C(CC4=CC=CCC4)NC(=O)OC(C)(C)C)O)O	DAWSYEXBFLQUER-SLMIJXFKSA-P	No	5.2	894.631	2
6434253	24, 25-Dihydroxy VD3			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-SRLFHJKTSA-N	No	5	416.329	0
19710585	benzoquinone acetate			C8H6O4	CC(=O)OC1=CC(=O)C=CC1=O	VQUFRSPJNXVVDB-UHFFFAOYSA-N	No	-0.3	166.027	0
9824918	Sergliflozin	D06641		C23H28O9	CCOC(=O)OCC1C(C(C(C(O1)OC2=CC=CC=C2CC3=CC=C(C=C3)OC)O)O)O	QLXKHBNJTPICNF-QMCAAQAGSA-N	No	2.4	448.173	0
91597	3-Hydroxy Phenytoin			C15H12N2O3	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC(=CC=C3)O	FSPRLRPJSPWQNC-UHFFFAOYSA-N	No	2.1	268.085	0
24779593	Secosterol-A			C27H46O3	CC(C)CCCC(C)C1CCC2C1(CCC(C2CC=O)C3(CCC(CC3=O)O)C)C	YAKOGNWFSAFQBB-CGPSQUAXSA-N	No	6.7	418.345	0
24779591	Secosterol-B			C27H46O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C4(C3(CCC(C4)O)C)O)C=O)C	XILGKUFKDWNZBF-PWNNJZATSA-N	No	7.2	418.345	0
46780317	2-Amino-5-nitro-4-(trifluoromethyl)phenol			C7H5F3N2O3	C1=C(C(=CC(=C1N)O)[N+](=O)[O-])C(F)(F)F	FKHIQXACMFXULG-UHFFFAOYSA-N	No	1.6	222.025	0
10292443	2',7'-difluorofluorescein			C20H10F2O5	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=CC(=C(C=C35)F)O)O)F	FJXJIUHGLVUXQP-UHFFFAOYSA-N	No	3.6	368.05	0
3540259	UNII-1Y6J4O88C8			C37H36N2O9S3	CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)[O-]	CTRXDTYTAAKVSM-UHFFFAOYSA-N	No	4.7	748.158	0
11517444	UNII-N548AP3GTF			C21H29N9O	CCCNC1=NC(=NC=C1C2=NN=C(O2)CN3CCNCC3)NCCC4=CC=NC=C4	AOGSXPPPFJBSRA-UHFFFAOYSA-N	No	1.3	423.25	0
5018	SCH 23390			C17H18ClNO	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl	GOTMKOSCLKVOGG-UHFFFAOYSA-N	No	4	287.108	0
102077875	ABZ-PHE-ARG-LYS(DNP)-PRO-OH			C39H49N11O10	C1CC(N(C1)C(=O)C(CCCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4N)C(=O)O	ZEWJTBVOMMZVAU-YDPTYEFTSA-N	No	3.6	831.366	0
84718	Poncirin			C28H34O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	NLAWPKPYBMEWIR-YZOWQMJMSA-N	No	-0.2	594.195	0
160711	09/03/3682			C21H22O10	C1C(OC2=CC(=C(C(=C2C1=O)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC=C(C=C4)O	QKPKGDDHOGIEOO-JVVVWQBKSA-N	No	-0.1	434.121	0
23664011	Sodium glycochenodeoxycholate			C26H42NNaO5	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]	AAYACJGHNRIFCT-YRJJIGPTSA-M	Yes	NA	471.296	0
68088610	UNII-0SUF2IX83T			C21H22N2O7S	CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)O	PEUJABWEZWJNBO-MRXNPFEDSA-N	No	1.5	446.115	0
4182953	93594-39-9			C18H18FN3O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C=O)F)C(=O)O	KCXCSXLUYCTARV-UHFFFAOYSA-N	No	1.1	359.128	0
6645	Methyl p-toluenesulfonate			C8H10O3S	CC1=CC=C(C=C1)S(=O)(=O)OC	VUQUOGPMUUJORT-UHFFFAOYSA-N	No	2.2	186.035	0
5365682	(9Z,12Z)-Octadeca-9,12-dien-1-ol			C18H34O	CCCCCC=CCC=CCCCCCCCCO	JXNPEDYJTDQORS-HZJYTTRNSA-N	No	6.8	266.261	0
10199993	UCM707			C25H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=COC=C1	FZNNBSHTNRBBBD-DOFZRALJSA-N	No	6.6	383.282	0
70698300	Platyconic acid A			C57H90O29	CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O	MMBAMPXMNQQFQO-JQIGHYGPSA-N	No	-3.8	1238.557	0
52921995	14S,21R-diHDHA			C22H32O4	CC(C=CCC=CCC(C=CC=CCC=CCC=CCCC(=O)O)O)O	FRJZMMUVPROLHN-KZPAZRNKSA-N	No	3.8	360.23	0
11186786	CHEMBL578609			C21H22O4	CC(C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O)C(=C)C	SWPKMTGYQGHLJS-JXMROGBWSA-N	No	5	338.152	0
9884878	DMP-904			C21H28N4O	CCC(CC)NC1=CC(=NC2=C(C(=NN12)C)C3=C(C=C(C=C3)OC)C)C	QBBJSFUFEUXTNU-UHFFFAOYSA-N	No	5.3	352.226	0
613620	LAMPA			C20H25N3O	CCCN(C)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	CZRJGQXHVRNZRZ-UHFFFAOYSA-N	No	3.1	323.2	0
11691871	UNII-I0J230BJOO			C30H37F4NO	CC1(CC(C2=C(C(=C(N=C2C1)C3CCCC3)C(C4=CC=C(C=C4)C(F)(F)F)F)C5CCCCC5)O)C	BHKIPHICFOJGLD-HOFKKMOUSA-N	No	8.5	503.281	0
11805896	ANR 94			C9H13N5O	CCN1C2=C(C(=NC=N2)N)N=C1OCC	QUGDTMONBLMLLD-UHFFFAOYSA-N	No	0.7	207.112	0
17809658	(2E)-2,3-diiodobut-2-ene-1,4-diol			C4H6I2O2	C(C(=C(CO)I)I)O	WWMZIRRYCABFJV-ONEGZZNKSA-N	No	1	339.846	0
3084433	Polytetramethylene glycol			C8H18O2	CCCCOC(CC)CO	BJZYYSAMLOBSDY-QMMMGPOBSA-N	No	1.6	146.131	0
11609586	Serdemetan			C21H20N4	C1=CC=C2C(=C1)C(=CN2)CCNC3=CC=C(C=C3)NC4=CC=NC=C4	CEGSUKYESLWKJP-UHFFFAOYSA-N	No	4.6	328.169	0
9962646	C-1027			C43H42ClN3O13	CC1(C(C(C(C(O1)OC23C=CC=C2C#CC4=CC#CC3OC5=C(C=C(C=C5Cl)C(CC(=O)OCC4OC(=O)C6=CC(=CC7=C6NC(=O)C(=C)O7)OC)N)O)O)O)N(C)C)C	DGGZCXUXASNDAC-QQNGCVSVSA-N	No	2	843.241	0
6992140	Golotimod	D08928		C16H19N3O5	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CCC(C(=O)O)N	CATMPQFFVNKDEY-YPMHNXCESA-N	No	-2.7	333.132	0
10429214	DIOXINODEHYDROECKOL			C18H10O9	C1=C(C=C2C(=C1O)OC3=CC(=C4C(=C3O2)OC5=C(C=C(C=C5O4)O)O)O)O	LBHQACSAGWCMAB-UHFFFAOYSA-N	No	2.4	370.032	0
145937	Eckol			C18H12O9	C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O	PCZZRBGISTUIOA-UHFFFAOYSA-N	No	2.5	372.048	0
10480940	7-Phloroeckol			C24H16O12	C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)O)O)O)O)O)O	JLEVVQRBEATTCM-UHFFFAOYSA-N	No	3.3	496.064	0
44599828	PF-04455242			C21H28N2O2S	CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3	OWVIKBRKPCTDEP-UHFFFAOYSA-N	No	3.9	372.187	0
131750809	hesperetin-7-O-glucuronide		HMDB0029203	C21H22O12	COC1=C(C=C(C=C1)C2COC3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	PLNORHFXCFFTRD-UHFFFAOYSA-N	No	0.5	466.111	0
56940688	DHCEO			C27H44O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC(=O)C4(C3(CCC(C4)O)C)O)C	OGZFTYMLHGZVCH-GJQHYQARSA-N	No	6.5	416.329	0
9822159	AMP-Deoxynojirimycin			C22H39NO5	C1C2CC3CC1CC(C2)(C3)COCCCCCN4CC(C(C(C4CO)O)O)O	XVYLNHVEAOOEGI-FAIWKWDXSA-N	No	1.9	397.283	0
11211116	GSH-C4			C14H23N3O7S	CCCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O	DGUXHHQFPBXNAB-IUCAKERBSA-N	No	-1.1	377.126	0
11691495	Pafuramidine maleate	D06629		C24H24N4O7	CON=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NOC)N)N.C(=CC(=O)O)C(=O)O	SWMNGXODFOCPKQ-BTJKTKAUSA-N	Yes	NA	480.164	0
15865313	Zinc nitrate hexahydrate			H12N2O12Zn	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Zn+2]	JGPSMWXKRPZZRG-UHFFFAOYSA-N	Yes	NA	295.968	0
61442	10026-06-9			Cl4H10O5Sn	O.O.O.O.O.Cl[Sn](Cl)(Cl)Cl	KHMOASUYFVRATF-UHFFFAOYSA-J	Yes	NA	351.827	0
439250	(-)-Limonene	C00521	"HMDB0003375;HMDB0004321"	C10H16	CC1=CCC(CC1)C(=C)C	XMGQYMWWDOXHJM-SNVBAGLBSA-N	No	3.4	136.125	0
6850740	Oils, fennel			C30H40O3	CC=CC1=CC=C(C=C1)OC.CC1(C2CCC(C2)(C1=O)C)C.COC1=CC=C(C=C1)CC=C	OBHSPPLZGYJDIK-ITDJAWRYSA-N	Yes	NA	448.298	0
72551457	trans-fertaric acid			C14H14O9	COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O	XIWXUSFCUBAMFH-WEPHUFDCSA-N	No	0.4	326.064	0
122873	Chpmpc			C8H12N3O5P	C1C(OCP(=O)(O1)O)CN2C=CC(=NC2=O)N	YXQUGSXUDFTPLL-LURJTMIESA-N	No	-2.6	261.051	0
189926	Chpmpa			C9H12N5O4P	C1C(OCP(=O)(O1)O)CN2C=NC3=C2N=CN=C3N	LNUMZUZGQXHRIL-LURJTMIESA-N	No	-1.7	285.063	0
46917559	ENCALERET	D10068		C29H33ClFNO4	CC1=C(C=CC(=C1)C2=CC=CC=C2C(C)OCC(CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O)C(=O)O	UNFHDRVFEQPUEL-DENIHFKCSA-N	No	3.5	513.208	0
5282105	NADA	C12271		C28H41NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O	MVVPIAAVGAWJNQ-DOFZRALJSA-N	No	7.3	439.309	0
6440721	4-Methylbenzylidene camphor	D04013		C18H22O	CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C	HEOCBCNFKCOKBX-KAMYIIQDSA-N	No	4.5	254.167	0
54575712	Sibiricaxanthone F			C29H34O16	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OC3=C(C=C4C(=C3)OC5=CC(=C(C(=C5C4=O)O)OC)O)OC)C)O)O)O)O	PDAICPAHYGWJHH-AHQRDZLWSA-N	No	0.6	638.185	0
12856218	sulfobutyl ether			C8H18O7S2	C(CCS(=O)(=O)O)COCCCCS(=O)(=O)O	NZAQRZWBQUIBSF-UHFFFAOYSA-N	No	-0.7	290.049	0
16663418	NIFEVIROC			C33H42N4O6	C=CCN(C1CCN(CC1)CC2CN(CC2(C3=CC=CC=C3)O)C(=O)C4CCCC4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]	JNSKQYZFEVKYDB-UVMMSNCQSA-N	No	4.4	590.31	0
9578486	1-Benzoylpyridinium chloride oxime			C12H11ClN2O	C1=CC=C(C=C1)C(=NO)[N+]2=CC=CC=C2.[Cl-]	WNOXKPWUBCGRAA-UEIGIMKUSA-N	Yes	NA	234.056	0
6451252	Diethylenetetramine			C4H16N4	C(CN)N.C(CN)N	DPRMFUAMSRXGDE-UHFFFAOYSA-N	Yes	NA	120.137	0
25015746	Phenylbutyl Isoselenocyanate			C11H13NSe	C1=CC=C(C=C1)CCCCN=C=[Se]	NMPQIJIERCLTOG-UHFFFAOYSA-N	No	NA	239.021	0
6441636	Latanoprost acid			C23H34O5	C1C(C(C(C1O)CC=CCCCC(=O)O)CCC(CCC2=CC=CC=C2)O)O	HNPFPERDNWXAGS-NFVOFSAMSA-N	No	3.1	390.241	0
12343	1,4-CYCLOHEXADIENE			C6H8	C1C=CCC=C1	UVJHQYIOXKWHFD-UHFFFAOYSA-N	No	2.3	80.063	0
38284	3-PHENOXYBENZALDEHYDE			C13H10O2	C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O	MRLGCTNJRREZHZ-UHFFFAOYSA-N	No	3.4	198.068	0
4165150	HBF-0259			C16H12Cl2FN5	C1C(NC2=NN=NN2C1C3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)Cl	BRBZPYDLUUWBCD-UHFFFAOYSA-N	No	4.5	363.045	0
100913502	Sialorphin			C26H40N10O10	C1CC(N(C1)C(=O)C(CC(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)N)C(=O)O	RHFWFWRXHPWFHP-ATIWLJMLSA-N	No	-6.5	652.293	0
10590023	(R)-Licarbazepine Acetate			C17H16N2O3	CC(=O)OC1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N	QIALRBLEEWJACW-MRXNPFEDSA-N	No	2	296.116	0
44563905	Arsenic Triglutathione			C30H48AsN9O18S3	C(CC(=O)NC(CS[As](SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N	UXNWJLSRLNSHSI-QQCJEOGWSA-N	No	NA	993.15	0
86356	Fenazaquin	C18727		C20H22N2O	CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32	DMYHGDXADUDKCQ-UHFFFAOYSA-N	No	5.7	306.173	0
5320844	Spiraeoside		HMDB0037932	C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	OIUBYZLTFSLSBY-HMGRVEAOSA-N	No	0.4	464.095	0
68486	Suberosin			C15H16O3	CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C	RSZDAYHEZSRVHS-UHFFFAOYSA-N	No	3.8	244.11	0
18520	ALIPAMIDE	D02813		C9H12ClN3O3S	CN(C)NC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N	NJYBZXINKWROMG-UHFFFAOYSA-N	No	0.6	277.029	0
16130540	Retrocyclin-1			C74H128N30O18S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCNC(=N)N)NC(=O)C(NC(=O)C3CSSCC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)N3)CCCNC(=N)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC4=O)CCCNC(=N)N)C(C)CC)C(C)CC)NC(=O)C(NC2=O)CCCNC(=N)N)C(C)CC	HKPMSXLQWRKULW-QYJCGYSGSA-N	No	-5	1916.835	0
11715767	PHA-767491			C12H11N3O	C1CNC(=O)C2=C1NC(=C2)C3=CC=NC=C3	DKXHSOUZPMHNIZ-UHFFFAOYSA-N	No	0.6	213.09	0
10565	COBALT CARBONATE			CCoO3	C(=O)([O-])[O-].[Co+2]	ZOTKGJBKKKVBJZ-UHFFFAOYSA-L	Yes	NA	118.918	0
10650434	2-Hydroxy Atorvastatin Lactone			C33H33FN2O5	CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5O	MNECBMZJZFGTIK-JWQCQUIFSA-N	No	5.4	556.237	0
9884876	UNII-W26I0D1D6J			C16H20N2O3S2	CN(C)CC1=C(C=CC(=C1)S(=O)(=O)N)OC2=CC=C(C=C2)SC	VCNSPGHSQPMCFF-UHFFFAOYSA-N	No	2.4	352.092	0
11998180	913830-15-6			C14H8N4O	C1=CC(=CC(=C1)C2=NC(=NO2)C3=CN=CC=C3)C#N	HGFXDSQLRSWUBO-UHFFFAOYSA-N	No	2.1	248.07	0
9926084	6,8-bis(acetylthio)octanoic acid			C12H20O4S2	CC(=O)SCCC(CCCCC(=O)O)SC(=O)C	JOZWPWMTSRDRRD-UHFFFAOYSA-N	No	2.1	292.08	0
54031916	2'-chloroadenosine			C10H12ClN5O4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)(O)Cl	LGEYCKQNAJHSOR-GIWSHQQXSA-N	No	-1	301.058	0
68382	Benzofuran-2(3H)-one			C8H6O2	C1C2=CC=CC=C2OC1=O	ACZGCWSMSTYWDQ-UHFFFAOYSA-N	No	1.3	134.037	0
11655	DICHLOROIODOMETHANE			CHCl2I	C(Cl)(Cl)I	HNLZCOJXSLDGKD-UHFFFAOYSA-N	No	2.3	209.85	0
440078	bornesitol	C03659	HMDB0031437	C7H14O6	COC1C(C(C(C(C1O)O)O)O)O	DSCFFEYYQKSRSV-DQUUFWEPSA-N	No	-3.2	194.079	0
13224	8-Hydroxyquinaldine			C10H9NO	CC1=NC2=C(C=CC=C2O)C=C1	NBYLBWHHTUWMER-UHFFFAOYSA-N	No	2.3	159.068	0
113637	104679-67-6			C15H11N3OS	CC1=CC(=CS1)N2C(=O)C3=C(N2)C4=CC=CC=C4N=C3	WFXKQEFHXHUMSJ-UHFFFAOYSA-N	No	3.2	281.062	0
9850904	GM-109			C31H43N5O5	CC(C)(C)C1=C(C=CC(=C1)CC2C(=O)NCCC(=O)NCCCCC(C(=O)N2)NC(=O)C(CC3=CC=CC=C3)N)O	RRXAKVUZGASTMY-SDHOMARFSA-N	No	2.7	565.326	0
16666236	3-hydroxymethyl xylitol			C6H14O6	C(C(C(CO)(C(CO)O)O)O)O	VIQLKPMMHCXYIW-XEAPYIEGSA-N	No	-3.9	182.079	0
512282	217645-70-0			C21H24ClFN4O3	CC1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)F	XQYASZNUFDVMFH-CQSZACIVSA-N	No	2.5	434.152	0
5281953	Syringetin	C11620		C17H14O8	COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	UZMAPBJVXOGOFT-UHFFFAOYSA-N	No	1.8	346.069	0
101417034	Precis			C36H64O2	CCCCCCCCC=CCCCCCCC=C1C(C(=O)O1)CCCCCCC=CCCCCCCCC	YOZPNLKELYIIKS-RFHJXBHHSA-N	No	15.2	528.491	0
9974595	PIPERNONALINE		HMDB0030339	C21H27NO3	C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3	PKLGRWSJBLGIBF-JMQWPVDRSA-N	No	4.8	341.199	0
6439947	Dehydropipernonaline		HMDB0040811	C21H25NO3	C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3	KAYVDASZRFLFRZ-PQECNABGSA-N	No	4.3	339.183	0
12083498	5(E)-Arachidonic acid			C20H32O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)O	YZXBAPSDXZZRGB-NYMQMLLSSA-N	No	6.3	304.24	0
72615	Corlumine			C21H21NO6	CN1CCC2=CC(=C(C=C2C1C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC	SZDGAZFTAUFFQH-UHFFFAOYSA-N	No	2.7	383.137	0
123607	Almotriptan malate	D02825		C21H31N3O7S	CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3.C(C(C(=O)O)O)C(=O)O	QHATUKWEVNMHRY-UHFFFAOYSA-N	Yes	NA	469.188	0
10116877	Lecozotan			C28H29N5O3	CC(CN(C1=CC=CC=N1)C(=O)C2=CC=C(C=C2)C#N)N3CCN(CC3)C4=C5C(=CC=C4)OCCO5	NRPQELCNMADTOZ-OAQYLSRUSA-N	No	3.7	483.227	0
3081416	Ascorbigen			C15H15NO6	C1C(C2C(O1)(C(C(=O)O2)(CC3=CNC4=CC=CC=C43)O)O)O	OMSJCIOTCFHSIT-KNUOEEMSSA-N	No	-0.5	305.09	0
16066663	Elinogrel	D09607		C20H15ClFN5O5S2	CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)NS(=O)(=O)C4=CC=C(S4)Cl)F	LGSDFTPAICUONK-UHFFFAOYSA-N	No	3.9	523.019	0
86545	Cholest-5-ene-3,4-diol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-UHFFFAOYSA-N	No	7.4	402.35	0
644085	4-Sulfocalix[8]arene			C56H48O32S8	C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C(=CC(=C7)S(=O)(=O)O)CC8=C(C(=CC(=C8)S(=O)(=O)O)CC9=C(C1=CC(=C9)S(=O)(=O)O)O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	KCEGJGDGMRAJEP-UHFFFAOYSA-N	No	2.5	1487.989	0
10214462	Benzocaine Hydrochloride			C9H12ClNO2	CCOC(=O)C1=CC=C(C=C1)N.Cl	JAADDQHUJDUAKW-UHFFFAOYSA-N	Yes	NA	201.056	0
9952605	dimethoxycurcumin			C23H24O6	COC1=C(C=C(C=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)OC)OC)OC	HMJSBVCDPKODEX-NXZHAISVSA-N	No	3.9	396.157	0
54691489	5'-Hydroxylornoxicam		HMDB0013991	C13H10ClN3O5S2	CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=NC=C(C=C3)O	NQOMZUZLRFQVLR-UHFFFAOYSA-N	No	1.8	386.975	0
101502412	Ptesculentoside			C20H30O9	CC1=CC2(CC(C(=O)C2C(C13CC3)(C)O)CO)OC4C(C(C(C(O4)CO)O)O)O	WHTLSLQCKFRZNC-UKNDVWRISA-N	No	-2	414.189	0
169739	Pterosin G			C14H18O3	CC1=C(C(=C2C(=C1)CC(C2=O)CO)C)CCO	LGXRGPOUGZXSEB-NSHDSACASA-N	No	1.9	234.126	0
44151912	Zirconium oxalate			C2O4Zr+2	C(=O)(C(=O)[O-])[O-].[Zr+4]	WCGLRTHPAAXWAU-UHFFFAOYSA-L	Yes	NA	177.884	2
102237386	Tyr-D-Ala-Gly-Phe-D-Nle-Arg-Phe			C44H60N10O9	CCCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	NHKHWIBZDZBJRH-BNOHYXMFSA-N	No	-0.7	872.454	0
25087106	3,5,6,7,8-Pentahydroxy-2-phenyl-4H-1-benzopyran-4-one			C15H10O7	C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3O)O)O)O)O	RNKSNQNKTRGJSZ-UHFFFAOYSA-N	No	2.2	302.043	0
24556	Silane, tetrafluoro-			F4Si	F[Si](F)(F)F	ABTOQLMXBSRXSM-UHFFFAOYSA-N	No	NA	103.971	0
102058222	P-ATP			C12H16N5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=O)C=O	FBZIXUCDCBCWAC-HIHLCYOISA-N	No	-5.4	530.996	0
442169	Armepavine	C09342		C19H23NO3	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC	ZBKFZIUKXTWQTP-QGZVFWFLSA-N	No	3.4	313.168	0
532714	4-Nitrophenyl valerate			C11H13NO4	CCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]	RJQXEHRFVKJLJO-UHFFFAOYSA-N	No	2.9	223.084	0
9690139	LBM-415			C18H25FN4O5	CCCCC(CN(C=O)O)C(=O)N1CCCC1C(=O)N=C2C=CC(=CN2O)F	AYCMYBACERJYNY-HIFRSBDPSA-N	No	0.8	396.181	0
54217862	nonadecatetraene			C19H32	CCCCCCCCCCCC=CC=CC=CC=C	AUVOVPFKLRKMFZ-UHFFFAOYSA-N	No	8.7	260.25	0
70343531	pyrazolo[3,4-b]quinoline			C10H7N3	C1C2=CC=CC=C2N=C3C1=CN=N3	CDVPJGBVTZNFIV-UHFFFAOYSA-N	No	1.9	169.064	0
135071	85590-00-7			C14H27O6P	CC(=C)C(=O)OCCCCCCCCCCOP(=O)(O)O	CFKBCVIYTWDYRP-UHFFFAOYSA-N	No	2.9	322.155	0
135412835	Phosphonate analog			C10H14N5O5P	C1CC(OC1CN2C=NC3=C2N=C(NC3=O)N)P(=O)(O)O	WMVVWDCCZZNNEX-NTSWFWBYSA-N	No	-2.4	315.073	0
8147	BIS(2-CHLOROETHOXY)METHANE			C5H10Cl2O2	C(CCl)OCOCCCl	NLXGURFLBLRZRO-UHFFFAOYSA-N	No	1.2	172.006	0
178060	Jtp 4819			C19H25N3O4	C1CC(N(C1)C(=O)C2CCCN2C(=O)NCC3=CC=CC=C3)C(=O)CO	ICULFJDHZQTNRB-HOTGVXAUSA-N	No	0.7	359.185	0
12301973	Haloroquinone			C16H16O8	CC1(CC2=C(C3=C(C(=O)C=C(C3=O)OC)C(=C2C(C1O)O)O)O)O	ZQNOLGRKZRDRQO-UHFFFAOYSA-N	No	0.2	336.085	0
6918115	AKBA			C32H48O5	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C	HMMGKOVEOFBCAU-XUEZKKGGSA-N	No	7.2	512.35	0
6451891	N-Methyl-L-methionine			C6H13NO2S	CNC(CCSC)C(=O)O	YAXAFCHJCYILRU-YFKPBYRVSA-N	No	-1.8	163.067	0
14220	07/12/3493			C6H14ClNO2S	C[S+](C)CCC(C(=O)O)N.[Cl-]	MYGVPKMVGSXPCQ-UHFFFAOYSA-N	Yes	NA	199.043	0
160799	Cedrelanol	C21695	HMDB0036646	C15H26O	CC1=CC2C(CCC(C2CC1)(C)O)C(C)C	LHYHMMRYTDARSZ-XQLPTFJDSA-N	No	3.3	222.198	0
10172827	UNII-CZP9GB25HO			C21H27NO6	CCNC1=CC(=C2C(=C1)C=CCC(C(C(=O)C=CC(C(OC2=O)C)C)O)O)O	MWUFVYLAWAXDHQ-HMNLTAHHSA-N	No	3.3	389.184	0
543268	7-hexadecenoic acid			C16H30O2	CCCCCCCCC=CCCCCCC(=O)O	PJHOFUXBXJNUAC-UHFFFAOYSA-N	No	6.4	254.225	0
101966709	Styraxlignolide A			C31H40O14	COC1=C(C=C(C=C1)C2=CC3=CC(=CC(=C3O2)OC)CCCOC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC	CHYBUERPLWTGCK-WPBOZKNHSA-N	No	0.2	636.242	0
16133803	Cortistatin-14			C81H113N19O19S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)C6CCCN6)C(=O)NC(CCCCN)C(=O)O)CO)CO)CC7=CC=CC=C7)O	DDRPLNQJNRBRNY-WYYADCIBSA-N	No	-2.7	1719.79	0
10761128	mmp-8 inhibitor i			C17H18N2O5S	COC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)NO	PPELJLBDXLMTEW-MRXNPFEDSA-N	No	1.5	362.094	0
16678086	BNC105p			C20H19Na2O10P	CC1=C(C2=C(O1)C(=C(C=C2)OC)OP(=O)([O-])[O-])C(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Na+].[Na+]	VVIPLWCZZYERCA-UHFFFAOYSA-L	Yes	NA	496.051	0
24786555	BNC105			C20H20O7	CC1=C(C2=C(O1)C(=C(C=C2)OC)O)C(=O)C3=CC(=C(C(=C3)OC)OC)OC	RADMJHVVIZTENA-UHFFFAOYSA-N	No	3.6	372.121	0
16130199	Pentafuside			C204H301N51O64	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(=O)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC7=CC=CC=C7)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC8=CN=CN8)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C	PEASPLKKXBYDKL-FXEVSJAOSA-N	No	-14.7	4491.193	0
91628	Dichlorobis(cyclopentylamine)platinum			C10H22Cl2N2Pt	C1CCC(C1)N.C1CCC(C1)N.[Cl-].[Cl-].[Pt+2]	XKVGJMMDBBIVBQ-UHFFFAOYSA-L	Yes	NA	435.081	0
6918391	BETA-ELEMENE	C17094	HMDB0061848	C15H24	CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C	OPFTUNCRGUEPRZ-QLFBSQMISA-N	No	6.1	204.188	0
71750799	UNII-B4F924P558			C21H22N2O8	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)OC4C(C(C(C(O4)C(=O)O)O)O)O	CMBFCYCIYDPVRG-YKPCMBIXSA-N	No	0.1	430.138	0
56841124	Seretide			C50H68F3NO9S	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF.C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	YYAZJTUGSQOFHG-IAVNQIGZSA-N	Yes	NA	915.457	0
11633038	NIVOCASAN			C21H22FN3O5	CC(C)C1(CC(=NO1)C2=NC=CC3=CC=CC=C32)C(=O)NC4CC(=O)OC4(CF)O	VYFGDLGHHBUDTQ-ZLGUVYLKSA-N	No	2.1	415.154	0
3086680	Tresperimus			C17H37N7O3	C(CCCN=C(N)N)CCNC(=O)COC(=O)NCCCCNCCCN	LVBMFPUTQOHXQE-UHFFFAOYSA-N	No	-1.1	387.296	0
4908365	JNJ-7777120			C14H16ClN3O	CN1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)Cl	HUQJRYMLJBBEDO-UHFFFAOYSA-N	No	2.3	277.098	0
21567280	oxathiolanone			C3H4O2S	C1COSC1=O	PLACRQSTXTULHS-UHFFFAOYSA-N	No	0	103.993	0
12314983	Robinetinidol			C15H14O6	C1C(C(OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)O	GMPPKSLKMRADRM-SWLSCSKDSA-N	No	0.4	290.079	0
442397	Fisetinidol	C09735		C15H14O5	C1C(C(OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O	VFZYLYJWCROVLO-DZGCQCFKSA-N	No	0.7	274.084	0
9830518	Cathepsin G Inhibitor I			C36H33N2O6P	CN(C1CCN(CC1)C(=O)C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C=C3C(=O)C(C5=CC=CC6=CC=CC=C65)P(=O)(O)O	GNOZQRKYZJSIPZ-UHFFFAOYSA-N	No	5.2	620.208	0
18015	1-HEXADECANETHIOL			C16H34S	CCCCCCCCCCCCCCCCS	ORTRWBYBJVGVQC-UHFFFAOYSA-N	No	8.3	258.238	0
3038517	Sufugolix			C36H31F2N5O4S	CN(CC1=CC=CC=C1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC	UCQSBGOFELXYIN-UHFFFAOYSA-N	No	6.1	667.206	0
692416	(2E)-3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide			C16H14ClNO2	COC1=CC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)Cl	LYIXDMRSDTZYCF-NYYWCZLTSA-N	No	4.2	287.071	0
151907	4-hydroxypiperidine-2-carboxylic acid			C6H11NO3	C1CNC(CC1O)C(=O)O	KRHNXNZBLHHEIU-UHFFFAOYSA-N	No	-3	145.074	0
9953065	SLV 320			C18H20N4O	C1CC(CCC1NC2=NC(=NC3=C2C=CN3)C4=CC=CC=C4)O	RBZNJGHIKXAKQE-UHFFFAOYSA-N	No	3.3	308.164	0
84621	Aminaftone	D07566		C18H15NO4	CC1=C(C2=CC=CC=C2C(=C1OC(=O)C3=CC=C(C=C3)N)O)O	YLMPBJUYFTWHKJ-UHFFFAOYSA-N	No	3.6	309.1	0
11571850	61106-39-6			CrFeNi	[Cr].[Fe].[Ni]	BIJOYKCOMBZXAE-UHFFFAOYSA-N	Yes	NA	165.811	0
31339	SUCROSE ACETATE ISOBUTYRATE		HMDB0037136	C40H62O19	CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C	UVGUPMLLGBCFEJ-SWTLDUCYSA-N	No	5.3	846.389	0
5281679	Pinoquercetin	C10120		C16H12O7	CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O	DTFXGVGIKNSCQQ-UHFFFAOYSA-N	No	2.5	316.058	0
441699	Cyanidin 3-O-galactoside	C08647	HMDB0037977	C21H21O11+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	RKWHWFONKJEUEF-WVXKDWSHSA-O	No	NA	449.108	1
137452	Ethoxy radical			C2H5O	CC[O]	VOLGAXAGEUPBDM-UHFFFAOYSA-N	No	-0.1	45.034	0
12056784	5-Amino-2-chloro-4-fluorobenzoic acid			C7H5ClFNO2	C1=C(C(=CC(=C1N)F)Cl)C(=O)O	GANBUJGJERTPPV-UHFFFAOYSA-N	No	1.5	188.999	0
237073	Benzo[b]thiophene-2-carboxamide			C9H7NOS	C1=CC=C2C(=C1)C=C(S2)C(=O)N	GYSCBCSGKXNZRH-UHFFFAOYSA-N	No	2.1	177.025	0
76080	2-Aminobenzophenone			C13H11NO	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2N	MAOBFOXLCJIFLV-UHFFFAOYSA-N	No	3.2	197.084	0
142384	Benzo[b]thiophene-2-carbonyl chloride			C9H5ClOS	C1=CC=C2C(=C1)C=C(S2)C(=O)Cl	DNGLRCHMGDDHNC-UHFFFAOYSA-N	No	3.8	195.975	0
11251571	TENIFATECAN	D09679		C55H72N2O9	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)CCC(=O)OC6=C(C(=C7C(=C6C)CCC(O7)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C	KRHZRBUSQSYTTP-PTXGIJCNSA-N	No	12	904.524	0
9844960	SCHEMBL395928			C24H19ClN2OS	CSC1=CC=C(C=C1)C2=NN(C(=O)C=C2C3=CC=C(C=C3)Cl)CC4=CC=CC=C4	HEUAVAATAFEENP-UHFFFAOYSA-N	No	5.7	418.091	0
11293303	Valopicitabine dihydrochloride	D09028		C15H26Cl2N4O6	CC(C)C(C(=O)OC1C(OC(C1(C)O)N2C=CC(=NC2=O)N)CO)N.Cl.Cl	XENHXZMAOSTXGD-DSMKLBDQSA-N	Yes	NA	428.123	0
123328913	Pro-Glu-Val-Tyr-Ile-His-Pro-Phe			C50H68N10O12	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C5CCCN5	JEXVRAHLWUEPHM-RFPLCTPYSA-N	No	0.5	1000.502	0
5281420	Ostruthin	C09281		C19H22O3	CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C	INBMTJJPUABOQJ-VGOFMYFVSA-N	No	5.3	298.157	0
5280549	Unsaturated alcohol	C02893		C6H12O	CCC(=CC)CO	ACIAHEMYLLBZOI-ZZXKWVIFSA-N	No	1.5	100.089	0
25203490	decarboxylated SAM			C14H24N6O3S+2	C[S+](CCC[NH3+])CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	ZUNBITIXDCPNSD-LSRJEVITSA-O	No	-0.8	356.163	2
135409471	69056-38-8	D01798		C9H17Cl2N5O3	CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O.Cl.Cl	RKSUYBCOVNCALL-NTVURLEBSA-N	Yes	NA	313.071	0
3047314	N-[2-(dimethylamino)ethyl]-2-methylpropanamide			C8H18N2O	CC(C)C(=O)NCCN(C)C	PNFGNHGNXRWCQW-UHFFFAOYSA-N	No	0.6	158.142	0
82688	Phenazine ethosulfate			C16H18N2O4S	CC[N+]1=C2C=CC=CC2=NC3=CC=CC=C31.CCOS(=O)(=O)[O-]	VDJKJPMLWJWQIH-UHFFFAOYSA-M	Yes	NA	334.099	0
14956972	153894-33-8			C13H11NO2S	C1CNC2=CC=CC=C2C3=C1C=C(S3)C(=O)O	SNJYGABQLZJUSJ-UHFFFAOYSA-N	No	3.1	245.051	0
216466	Tonapofylline	D09684		C22H32N4O4	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CCC(CC3)(CC4)CCC(=O)O	ZWTVVWUOTJRXKM-UHFFFAOYSA-N	No	4.6	416.242	0
15542	N,N-DIETHYLBENZAMIDE			C11H15NO	CCN(CC)C(=O)C1=CC=CC=C1	JLNGEXDJAQASHD-UHFFFAOYSA-N	No	1.2	177.115	0
31429	ISOTHIURONIUM			C12H25IN2S	C=CCCCCCCCCCSC(=N)N.I	INDZTCRIYSRWOH-UHFFFAOYSA-N	Yes	NA	356.078	0
444229	4-aminopyridinium			C5H7N2+	C1=C[NH+]=CC=C1N	NUKYPUAOHBNCPY-UHFFFAOYSA-O	No	0.4	95.061	1
11471380	daumone			C13H24O6	CC1C(CC(C(O1)OC(C)CCCCC(=O)O)O)O	KBTQMAFDKPKMEJ-UYNYGYNWSA-N	No	0.4	276.157	0
29174	Of 2441			C20H27ClN2O3	CC[NH+](CC)CCOC(=O)C1=CC2=C(C=C1)N(C3=C2CCCC3=O)C.[Cl-]	PRMVFZRLWFEPOG-UHFFFAOYSA-N	Yes	NA	378.171	0
101838920	SD-2007			C35H52N8O6	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCCC2C(=O)N1)CCCCCC(=NNC(=O)N)CC)CC3=CN(C4=CC=CC=C43)OC	FLOBDJUMACWGMW-YWWMOODISA-N	No	3.6	680.401	0
698135	Ondansetron, (3S)-			C18H19N3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	FELGMEQIXOGIFQ-ZDUSSCGKSA-N	No	2.3	293.153	0
49773910	Artemiside			C19H31NO4S	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)N5CCSCC5)C	SYWYYTAWBKSKTJ-VHUYQFCESA-N	No	3.7	369.197	0
93192	Azetidine-3-carboxylic acid			C4H7NO2	C1C(CN1)C(=O)O	GFZWHAAOIVMHOI-UHFFFAOYSA-N	No	-3.2	101.048	0
11968389	3',6-Disinapoylsucrose			C34H42O19	COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O	FHIJMQWMMZEFBL-OPSYHMPNSA-N	No	-0.5	754.232	0
14073	Aziridine, 1-methyl-			C3H7N	CN1CC1	XLJQPXVBQNJNLW-UHFFFAOYSA-N	No	0	57.058	0
150876	1-ethylaziridine			C4H9N	CCN1CC1	UJGVUACWGCQEAO-UHFFFAOYSA-N	No	0.4	71.073	0
1133302	2-[(4-ethoxyphenyl)amino]acetohydrazide			C10H15N3O2	CCOC1=CC=C(C=C1)NCC(=O)NN	SBGTZGYSJPRABB-UHFFFAOYSA-N	No	1.4	209.116	0
680937	N-(2,4-dimethylphenyl)-1H-pyrazole-3-carboxamide			C12H13N3O	CC1=CC(=C(C=C1)NC(=O)C2=CC=NN2)C	VXDDFNADZKVOOJ-UHFFFAOYSA-N	No	2.1	215.106	0
883008	2-[(2-bromo-4-formylphenoxy)methyl]benzonitrile			C15H10BrNO2	C1=CC=C(C(=C1)COC2=C(C=C(C=C2)C=O)Br)C#N	MBIUEJCNUUCHIV-UHFFFAOYSA-N	No	3.3	314.989	0
885329	2-[(4-formylphenoxy)methyl]benzonitrile			C15H11NO2	C1=CC=C(C(=C1)COC2=CC=C(C=C2)C=O)C#N	LKQUWXAECCEVJJ-UHFFFAOYSA-N	No	2.6	237.079	0
12699990	2-(Trifluoromethyl)-1H-imidazole-4,5-dicarboxylic acid			C6H3F3N2O4	C1(=C(N=C(N1)C(F)(F)F)C(=O)O)C(=O)O	SEIZYICTEVXCSY-UHFFFAOYSA-N	No	0.7	224.004	0
15736564	Adonifoline			C18H23NO7	CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5C4C(CC5)OC2=O)C)O	MYOFCWPLRKBPJD-AQYQBICXSA-N	No	-1	365.147	0
90941500	furo[3,2-c]pyran-4-one			C7H4O3	C1=COC2=C1C(=O)OC=C2	VZBPUYZYDRLZHE-UHFFFAOYSA-N	No	1	136.016	0
219100	Phenoxodiol	D04498		C15H12O3	C1C(=CC2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O	ZZUBHVMHNVYXRR-UHFFFAOYSA-N	No	2.7	240.079	0
4566	nu6102			C18H22N6O3S	C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)S(=O)(=O)N	OWXORKPNCHJYOF-UHFFFAOYSA-N	No	3.2	402.147	0
10257432	Astin C			C25H33Cl2N5O6	CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CC)C3=CC=CC=C3)CO	YWGAKIGNXGAAQR-DLPAQYCSSA-N	No	1.2	569.181	0
2762682	115532-52-0			C26H27ClN2O7	CCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](C)C)C=C3OC4=C2C=CC(=C4)N(C)C.[O-]Cl(=O)(=O)=O	NBAOBNBFGNQAEJ-UHFFFAOYSA-M	Yes	NA	514.151	0
11968039	127274-91-3			C61H99ClN2O4	CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O	ZQSBJPAQPRVNHU-UHFFFAOYSA-M	Yes	NA	958.729	0
11722553	ZJ 43			C12H20N2O7	CC(C)CC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O	BSGWCSGMXAVYRT-YUMQZZPRSA-N	No	0.2	304.127	0
135564845	UNII-C5AGI979T7			C9H15N3O5	CC(=NO)C1=NC=C(N1)C(C(C(CO)O)O)O	AMXVYJYMZLDINS-RSWLNLDNSA-N	No	-2.4	245.101	0
24864646	Flurpiridaz			C18H22ClFN2O3	CC(C)(C)N1C(=O)C(=C(C=N1)OCC2=CC=C(C=C2)COCCF)Cl	RMXZKEPDYBTFOS-UHFFFAOYSA-N	No	3	368.13	0
6438340	igmesine			C23H29N	CCC(CC=CC1=CC=CC=C1)(C2=CC=CC=C2)N(C)CC3CC3	VCZSWYIFCKGTJI-JLHYYAGUSA-N	No	5.9	319.23	0
136224394	ZPDD			C44H62N9O12P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CCC4(C(C3)CCC5C4CC(C6(C5CCC6C(C)CCC(=O)OCC7CCC(O7)N8C=NC9=C8N=CNC9=O)C)O)C)N=[N+]=[N-]	UXWLNYCUCIWZFX-YQFYECQISA-N	No	4.9	939.426	0
123924	Snc 80			C28H39N3O2	CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC(=CC=C2)OC)N3CC(N(CC3C)CC=C)C	KQWVAUSXZDRQPZ-UMTXDNHDSA-N	No	4.9	449.304	0
73611	Solamargine	C10819		C45H73NO15	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	MBWUSSKCCUMJHO-ZGXDEBHDSA-N	No	1.1	867.498	0
109307	2-hydroxypropyl octanoate			C11H22O3	CCCCCCCC(=O)OCC(C)O	GHHURQMJLARIDK-UHFFFAOYSA-N	No	2.9	202.157	0
135474472	sildenafil lactate			C25H36N6O7S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C.CC(C(=O)O)O	VQKSPGXKGJSNLN-UHFFFAOYSA-N	Yes	NA	564.237	0
6428031	Zopiclone-N-oxide			C17H17ClN6O4	CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)[N+]2(C4=NC=C(C=C4)Cl)[O-]	DBSAMPORSYCNLC-UHFFFAOYSA-N	No	0.2	404.1	0
72294	Phorbol-12,13-dibenzoate			C34H36O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6	FQHYQCXMFZHLAE-PNEATKGUSA-N	No	3.6	572.241	0
192918	UNII-6I4SV29842			C27H31ClO16	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O.[Cl-]	ZOQQFMKYEOHRMC-KFOCXKDFSA-N	Yes	NA	646.13	0
87065729	SCHEMBL94324			C2H4O6P2+2	C(C1O[P+](=O)O[P+](=O)O1)O	XCOMIVZBRXJYCQ-UHFFFAOYSA-N	No	-1.1	185.948	2
22416235	ML089			C13H8FNOS	C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)F	ZTQXZKHEMCRFEP-UHFFFAOYSA-N	No	3.1	245.031	0
21257725	Tris-Borate-EDTA buffer, 5X			C14H30BN3O14	B(O)(O)O.C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.C(C(CO)(CO)N)O	OSBLTNPMIGYQGY-UHFFFAOYSA-N	Yes	NA	475.182	0
21702416	nortropanol			C7H13NO	C1CC2CCC(C1)(N2)O	YEASGSCSOSLILK-UHFFFAOYSA-N	No	0.5	127.1	0
92893	Histidine methyl ester			C7H11N3O2	COC(=O)C(CC1=CN=CN1)N	BXRMEWOQUXOLDH-LURJTMIESA-N	No	-0.6	169.085	0
46233300	LQB-118			C19H12O4	C1C2C(C3=C(O1)C(=O)C4=CC=CC=C4C3=O)OC5=CC=CC=C25	BUEHOQICFGQBNY-ACJLOTCBSA-N	No	2.7	304.074	0
21122657	Ketotrilostane			C20H25NO3	CC12CCC3C(C1CCC2=O)CCC45C3(CC(=C(C4O5)O)C#N)C	GGERVOWULWKCTQ-SXFTZYMTSA-N	No	2.6	327.183	0
9568628	Norelgestromin	D05205		C21H29NO2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34	ISHXLNHNDMZNMC-VTKCIJPMSA-N	No	3.6	327.22	0
5316900	Quercetin 3,3'-dimethyl ether			C17H14O7	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O	FMEHGPQTMOPUGM-UHFFFAOYSA-N	No	2.8	330.074	0
216322	Conivaptan hydrochloride	D01236		C32H27ClN4O2	CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6.Cl	BTYHAFSDANBVMJ-UHFFFAOYSA-N	Yes	NA	534.182	0
10158373	CHEMBL591475			C27H24N2O2	CC(C)C1=CC=C(C=C1)C2=NC(=O)N(C3=C2C=C(C=C3)OCC#C)CC4=CC=CC=C4	WXYYACUWOMKZQC-UHFFFAOYSA-N	No	5.6	408.184	0
2777391	313516-66-4			C12H8ClN3O3	C1=CC(=C(C=C1[N+](=O)[O-])C(=O)NC2=CC=NC=C2)Cl	FRPJSHKMZHWJBE-UHFFFAOYSA-N	No	2.3	277.025	0
176449	Petunidin 3-glucoside			C22H23ClO12	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O.[Cl-]	HBKZHMZCXXQMOX-YATQZQGFSA-N	Yes	NA	514.088	0
54676539	meclocycline	D02476		C22H21ClN2O8	CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O	RNIADBXQDMCFEN-IWVLMIASSA-N	No	0.9	476.099	0
1894361	MLS001173561			C28H28N2	C1=CC=C(C=C1)C(C2=CC=CC=C2)NCCNC(C3=CC=CC=C3)C4=CC=CC=C4	DTZDSNQYNPNCPK-UHFFFAOYSA-N	No	5.7	392.225	0
11031568	N-benzhydrylethane-1,2-diamine			C15H18N2	C1=CC=C(C=C1)C(C2=CC=CC=C2)NCCN	PRVZYDDRMVHWOS-UHFFFAOYSA-N	No	2	226.147	0
73427362	9-O-Acetyl-GD3			C56H95N3O30	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)OC4(CC(C(C(O4)C(C(COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C)O	ODBNHBMRTCHJEH-RYXDBFSOSA-N	No	-2.6	1289.6	0
10378654	Digeranyl		HMDB0035152	C20H34	CC(=CCCC(=CCCC=C(C)CCC=C(C)C)C)C	UXUPDBJCOQWXPC-LRVMPXQBSA-N	No	7.9	274.266	0
11606263	digeranyl bisphosphonate			C21H38O6P2	CC(=CCCC(=CCC(CC=C(C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O)C)C	SQERRIVHBWCION-IWGRKNQJSA-N	No	4.2	448.214	0
11787114	silvestrol			C34H38O13	COC1C(OC(CO1)C(CO)O)OC2=CC(=C3C(=C2)OC4(C3(C(C(C4C5=CC=CC=C5)C(=O)OC)O)O)C6=CC=C(C=C6)OC)OC	GVKXFVCXBFGBCD-QKDMMWSPSA-N	No	1.6	654.231	0
131750198	Ansamitocin			C126H168Cl4N8O36	CCC(=O)OC1CC(=O)N(C2=C(C(=CC(=C2)CC(=CC=CC(C3(CC(C(C4C1(O4)C)C)OC(=O)N3)O)OC)C)OC)Cl)C.CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C)C)C)OC)(NC(=O)O2)O.CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CC(C)C)C)C)OC)(NC(=O)O2)O.CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O	PVNFMCBFDPTNQI-UIBOPQHZSA-N	Yes	NA	2512.032	0
5282049	Ansamitocin P-3	C12045		C32H43ClN2O9	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O	OPQNCARIZFLNLF-JBHFWYGFSA-N	No	3.1	634.266	0
161534	Foreshot			C8F16	C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F	HWJPHQNEWARZLH-UHFFFAOYSA-N	No	5.7	399.974	0
14970464	CHB-62			C10H9Cl9	C1C2C(CC(C1(Cl)Cl)(C2(CCl)C(Cl)Cl)C(Cl)Cl)(Cl)Cl	QBYUXOGVJMFMHR-UHFFFAOYSA-N	No	6.6	447.784	0
5320767	Psilostachyin			C15H20O5	CC1CCC2C(C(C13CCC(=O)O3)(C)O)OC(=O)C2=C	IRPFOXRBPHCCTG-JISBIHODSA-N	No	1.3	280.131	0
97213	Psilostachyin C			C15H20O4	CC1CCC2C(C3(C1CCC(=O)O3)C)OC(=O)C2=C	FZYIWDQVFMUXPW-UHFFFAOYSA-N	No	2.5	264.136	0
52948322	Vertilmicin			C22H43N5O7	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)C(C)N)N)N	QVRLHIRFLRXFIW-MLDHBKOMSA-N	No	-3.8	489.316	0
5483847	Clodinafop			C14H11ClFNO4	CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl	YUIKUTLBPMDDNQ-MRVPVSSYSA-N	No	3.4	311.036	0
23496	DIMETHYL DISELENIDE		HMDB0033208	C2H6Se2	C[Se][Se]C	VLXBWPOEOIIREY-UHFFFAOYSA-N	No	NA	189.88	0
21917706	Hydroxy Terbinafine		HMDB0060890	C21H25NO	CC(C)(CO)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21	GPEJUKJZTGFNKY-XBXARRHUSA-N	No	4.4	307.194	0
16775572	2-(aminomethyl)-6-methoxyphenol			C8H11NO2	COC1=CC=CC(=C1O)CN	CLJHZQFAKIIMBA-UHFFFAOYSA-N	No	0.9	153.079	0
11957671	(+/-)-PPHT hydrochloride			C21H28ClNO	CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O.Cl	XWLCIDLCEZAOEY-UHFFFAOYSA-N	Yes	NA	345.186	0
167845	Palladium(II) acetate			C4H6O4Pd	CC(=O)[O-].CC(=O)[O-].[Pd+2]	YJVFFLUZDVXJQI-UHFFFAOYSA-L	Yes	NA	223.93	0
826329	4-((dimethylamino)methyl)benzonitrile			C10H12N2	CN(C)CC1=CC=C(C=C1)C#N	QCSOEUMGZOKXPJ-UHFFFAOYSA-N	No	1.5	160.1	0
11285791	Cenicriviroc mesylate	D09879		C42H56N4O7S2	CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C.CS(=O)(=O)O	IXPBPUPDRDCRSY-YLZLUMLXSA-N	Yes	NA	792.359	0
13936702	13alpha(21)-Epoxyeurycomanone			C20H24O10	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C6(C4(C(C(=O)O3)O)O)CO6)O)(OC5)O)C)O	MOCOVNGOINOTNW-IBCOAQKGSA-N	No	-3.2	424.137	0
452855	Trachelogenin	C10891		C21H24O7	COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)OC	YFVZKLQNMNKWSB-BTYIYWSLSA-N	No	2.8	388.152	0
2796029	1-Hydroxybenzotriazole hydrate			C6H7N3O2	C1=CC=C2C(=C1)N=NN2O.O	PJUPKRYGDFTMTM-UHFFFAOYSA-N	Yes	NA	153.054	0
16083083	heteranthin			C26H34O3	CC1=CC(=O)CC(C1C=CC(=CC=CC(=CC=CC=C(C)C(=O)OC)C)C)(C)C	NRLVZXUWVPUCFW-WFCITUQGSA-N	No	6.6	394.251	0
44583854	ditaxin			C31H42O4	CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC)C=CC=C(C)C=CC12C(CC(O1)CC2(C)O)(C)C	LTYWXDKNOZKXJR-WVZBASIFSA-N	No	7.9	478.308	0
71315019	cyamemazine sulfoxide			C19H21N3OS	CC(CN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)C#N)CN(C)C	KCPHNCFJFKSBMD-UHFFFAOYSA-N	No	3.1	339.141	0
31253	MYRCENE	C06074	HMDB0038169	C10H16	CC(=CCCC(=C)C=C)C	UAHWPYUMFXYFJY-UHFFFAOYSA-N	No	4.3	136.125	0
79035	Tricyclene	C20241	HMDB0038121	C10H16	CC1(C2CC3C1(C3C2)C)C	RRBYUSWBLVXTQN-UHFFFAOYSA-N	No	3.2	136.125	0
4254851	8-hydroxypyrene-1,3,6-trisulfonate			C16H7O10S3-3	C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)O)S(=O)(=O)[O-]	OBJOZRVSMLPASY-UHFFFAOYSA-K	No	0.7	454.92	-3
16760564	MCYST-LW			C54H72N8O12	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CNC3=CC=CC=C32)C=CC(=CC(C)C(CC4=CC=CC=C4)OC)C	CJIASZBWXIFQMU-LNXRSHCCSA-N	No	5.2	1024.527	0
11732	3-METHYL-2-BUTANOL		HMDB0033777	C5H12O	CC(C)C(C)O	MXLMTQWGSQIYOW-UHFFFAOYSA-N	No	1.3	88.089	0
137178710	folate lead			C38H36N14O12Pb	C1=CC(=CC=C1C(=O)NC(CCC(=O)O[Pb]OC(=O)CCC(C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=O)NC(=N4)N)C(=O)O)NCC5=CN=C6C(=N5)C(=O)NC(=N6)N	SGFRGNVJMHOURM-NMFAMCKASA-L	No	NA	1088.24	0
253775	Hamamelitannin		HMDB0033785	C20H20O14	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O	FEPAFOYQTIEEIS-UHFFFAOYSA-N	No	-1.1	484.085	0
89563	Pentan-2-yl nitrate			C5H11NO3	CCCC(C)O[N+](=O)[O-]	RWRBSYOTDDOXKC-UHFFFAOYSA-N	No	2.2	133.074	0
129674128	trichlorovinyl cysteine			C5H6Cl3NO2S	C(C(C(=O)O)NC(=C(Cl)Cl)Cl)S	GPXWOUKOTIPCKX-REOHCLBHSA-N	No	2.7	248.918	0
81312	Benzylphosphonic acid			C7H9O3P	C1=CC=C(C=C1)CP(=O)(O)O	OGBVRMYSNSKIEF-UHFFFAOYSA-N	No	-0.1	172.029	0
3696145	2-Naphthylmethylphosphonic acid			C11H11O3P	C1=CC=C2C=C(C=CC2=C1)CP(=O)(O)O	HELZKSLXGDCKJK-UHFFFAOYSA-N	No	1.1	222.045	0
43232	ipratropium			C20H30NO3+	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	OEXHQOGQTVQTAT-IPHBXJNRSA-N	No	2.6	332.223	1
54745	Starane			C15H21Cl2FN2O3	CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F	OLZQTUCTGLHFTQ-UHFFFAOYSA-N	No	5.4	366.091	0
520709	eicosane, 1-iodo-			C20H41I	CCCCCCCCCCCCCCCCCCCCI	UYBWORFIJZQKEP-UHFFFAOYSA-N	No	11.7	408.225	0
2652	cefteram pivoxil			C22H27N9O7S2	CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	UIYAXIPXULMHAI-UHFFFAOYSA-N	No	3.1	593.147	0
724218	18600-60-7			C14H10FNO3	C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=CC=CC=C2F	ZMXQUQGPQODOIM-UHFFFAOYSA-N	No	3.6	259.064	0
115287	Methanediazonium	C20302		CH3N2+	C[N+]#N	RRJZCACJJKZDNV-UHFFFAOYSA-N	No	0.9	43.03	1
123258502	hydroxymorphinan-3-ol			C16H21NO2	C1CCC23CCNC(C2C1)CC4=C(C=C(C=C34)O)O	CDRNRXHSSKQCML-JGGQBBKZSA-N	No	3.1	259.157	0
9809915	Pentaerythritol dioleate			C41H76O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCCCCCCCC	BJXXCOMGRRCAGN-CLFAGFIQSA-N	No	13.7	664.564	0
17593	2,3-DIAMINOTOLUENE			C7H10N2	CC1=C(C(=CC=C1)N)N	AXNUJYHFQHQZBE-UHFFFAOYSA-N	No	0.9	122.084	0
135565361	CCR1 antagonist 1			C22H22ClN7O2	COC1=C(C=CC(=C1)N2CCN(CC2)C(=O)CN3C4=C(C=CC=N4)C(=N3)C5=NC=CN5)Cl	ZIMLRKWQDLVPEK-UHFFFAOYSA-N	No	2.5	451.152	0
6918339	E2MATE			C18H25NO4S	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)N	YXYXCSOJKUAPJI-ZBRFXRBCSA-N	No	1.9	351.15	0
135704734	methylpteroic acid			C15H14N6O3	CC1=C(C=CC(=C1)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N)C(=O)O	CTHDBNBUZGOXEC-UHFFFAOYSA-N	No	0.1	326.113	0
134715	Aminobenzyl-edta			C17H23N3O8	C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N	RPBJIOJIMOUOIN-UHFFFAOYSA-N	No	-4.5	397.149	0
119406	4837-74-5			C11H10N2O	COC1=CC=CC2=C1C(=CN2)CC#N	DHOVDDVYXBMXDM-UHFFFAOYSA-N	No	1.7	186.079	0
183789	TAK-779			C33H39ClN2O2	CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2.[Cl-]	VDALIBWXVQVFGZ-UHFFFAOYSA-N	Yes	NA	530.27	0
606817	2,3-Dinitrobenzamide			C7H5N3O5	C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)N	KIMCGLHTSSZPNS-UHFFFAOYSA-N	No	-0.3	211.023	0
12000797	UNII-4HA03Q8EZ9			C18H29N3O2	CC(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3	HUDQLWBKJOMXSZ-UHFFFAOYSA-N	No	2.1	319.226	0
11302709	51325-95-2			C23H21N3O	CC1=CC(=C(C#N)C#N)C=C(O1)C=CC2=CC3=C4C(=C2)CCCN4CCC3	ZNJRONVKWRHYBF-VOTSOKGWSA-N	No	4.2	355.168	0
132279057	selenium glycinate			C4H8N2O4Se	C(C(=O)O[Se]OC(=O)CN)N	IKBYYSVOUQTQLD-UHFFFAOYSA-N	No	NA	227.965	0
121488162	ProMeris Duo			C43H39F6N7O2	CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C.C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N	UGQHDHVZMPJJQX-KOCUTIIDSA-N	Yes	NA	799.307	0
24857921	CHEMBL1688382			C20H26N2O3	CCN(C1=CC(=C(C=C1)C(C)C)OC(C)C)C2=NC=C(C=C2)C(=O)O	YHELAIIDVSNOPG-UHFFFAOYSA-N	No	4.7	342.194	0
643820	nerol	C09871	HMDB0005812	C10H18O	CC(=CCCC(=CCO)C)C	GLZPCOQZEFWAFX-YFHOEESVSA-N	No	2.9	154.136	0
183790	TAK779			C33H39N2O2+	CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2	XNHZXMPLVSJQFK-UHFFFAOYSA-O	No	6.4	495.301	1
3017584	4-(Diphenylmethoxy)piperidine			C18H21NO	C1CNCCC1OC(C2=CC=CC=C2)C3=CC=CC=C3	OQAOREVBRZVXDS-UHFFFAOYSA-N	No	3.4	267.162	0
9829575	Ile-Ile-Ala-Glu-Lys			C26H48N6O8	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)N	LMAFCBRBDQCUTK-HGDYXINXSA-N	No	-6.1	572.353	0
644084	4-Sulfocalix[4]arene			C28H24O16S4	C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O	JFYBCAFLVNKHHG-UHFFFAOYSA-N	No	1.3	743.995	0
53497429	SLx-4090			C31H25F3N2O4	COC1=CC=CC(=C1C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC4=C(CN(CC4)C(=O)OC5=CC=CC=C5)C=C3	AZUIUVJESCFSLJ-UHFFFAOYSA-N	No	6.5	546.177	0
5311462	M-MPEP			C15H13NO	CC1=CC=CC(=N1)C#CC2=CC(=CC=C2)OC	STDHINPODVHROK-UHFFFAOYSA-N	No	3.3	223.1	0
157849	81690-92-8			C8H14N2O4S	CC(=O)NC(CSCCC(=O)N)C(=O)O	GGBCHNJZQQEQRX-LURJTMIESA-N	No	-1.3	234.067	0
53836228	N-Acetyl-S-(2-carbamoyl-2-hydroxyethyl)cysteine			C8H14N2O5S	CC(=O)NC(CSCC(C(=O)N)O)C(=O)O	GFVUOIIZUCFXSF-ZBHICJROSA-N	No	-1.9	250.062	0
67067639	n-acetylglucosaminylamine			C8H16N2O5	CC(=O)NC1C(C(C(C(O1)CO)O)O)N	LWYDKUAWJKUSJT-RTRLPJTCSA-N	No	-2.8	220.106	0
243951	PC 43			C17H18BrN5O4S	C1=CC(=CC(=C1)Br)CSC2=NC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)N	BOCNNJJYEVIUDP-UHFFFAOYSA-N	No	2	467.026	0
3612	Antiflammin-2			C46H77N13O15S	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CN=CN1)N	MSFJEXCKZQTGKA-UHFFFAOYSA-N	No	-6.8	1083.538	0
23665649	Lithium perchlorate			ClLiO4	[Li+].[O-]Cl(=O)(=O)=O	MHCFAGZWMAWTNR-UHFFFAOYSA-M	Yes	NA	105.965	0
5312142	BM-573			C18H22N4O5S	CC1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)NC(=O)NC(C)(C)C	SILRUCMXYIKULW-UHFFFAOYSA-N	No	3.8	406.131	0
1853	6(5H)-Phenanthridinone			C13H9NO	C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O	RZFVLEJOHSLEFR-UHFFFAOYSA-N	No	2.5	195.068	0
16957	Didecyldimethylammonium bromide			C22H48BrN	CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Br-]	UMGXUWVIJIQANV-UHFFFAOYSA-M	Yes	NA	405.297	0
16218417	145224-94-8			C6H15NO5S	C1COCCN1CCS(=O)(=O)O.O	MIIIXQJBDGSIKL-UHFFFAOYSA-N	Yes	NA	213.067	0
2724	CHLORPHENESIN CARBAMATE	"C07930;D00770"		C10H12ClNO4	C1=CC(=CC=C1OCC(COC(=O)N)O)Cl	SKPLBLUECSEIFO-UHFFFAOYSA-N	No	1.2	245.045	0
4466134	Tyr-leu		HMDB0029109	C15H22N2O4	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	AUEJLPRZGVVDNU-UHFFFAOYSA-N	No	-1.8	294.158	0
10586684	139332-66-4			C10H11N5O3	C1CN(CCN1)C2=CC=C(C3=NON=C23)[N+](=O)[O-]	MVLWYDGJBGPXOL-UHFFFAOYSA-N	No	0.5	249.086	0
129877933	4,4-bis(triethoxysilyl)biphenyl			C24H40O6Si2	CCO[Si](C1(CC=C(C=C1)C2=CC=CC=C2)[Si](OCC)(OCC)OCC)(OCC)OCC	BOVOVTCVPNHHMA-UHFFFAOYSA-N	No	NA	480.236	0
11495075	1,4-Bis(triethoxysilyl)benzene			C18H34O6Si2	CCO[Si](C1=CC=C(C=C1)[Si](OCC)(OCC)OCC)(OCC)OCC	YYJNCOSWWOMZHX-UHFFFAOYSA-N	No	NA	402.189	0
10633	mestanolone	D01533		C20H32O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4(C)O)C	WYZDXEKUWRCKOB-YDSAWKJFSA-N	No	3.8	304.24	0
6252910	NITROVIN	"D02534;C19487"		C14H12N6O6	C1=C(OC(=C1)[N+](=O)[O-])C=CC(=NN=C(N)N)C=CC2=CC=C(O2)[N+](=O)[O-]	XQCFHQBGMWUEMY-ZPUQHVIOSA-N	No	1.7	360.082	0
182999	Ampelopsin A			C28H22O7	C1=CC(=CC=C1C2C(C3=CC(=CC4=C3C(C(O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C26)O)O)O)O)O	LHUHHURKGTUZHU-QWMXJGQVSA-N	No	3.8	470.137	0
33668	2-Heptylphenol			C13H20O	CCCCCCCC1=CC=CC=C1O	FIWYWGLEPWBBQU-UHFFFAOYSA-N	No	5.1	192.151	0
46780463	anthrose			C12H23NO6	CC1C(C(C(C(O1)O)OC)O)NC(=O)CC(C)(C)O	XXOSQKWOPXPGQY-WICRCMMISA-N	No	-1.1	277.153	0
65089	2922-40-9			C9H10N2O4	C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]	GTVVZTAFGPQSPC-UHFFFAOYSA-N	No	-1.2	210.064	0
52939114	UNII-NB2H3PD83X			C17H17N5O	CC(C)N1C(=O)C=CC(=N1)C2=CN=C(N=C2C3=CC=CC=C3)N	QECZSUGQZHURLI-UHFFFAOYSA-N	No	1.8	307.143	0
11371761	Sesaminol-6-catechol			C19H18O7	C1C2C(COC2C3=CC4=C(C=C3O)OCO4)C(O1)C5=CC(=C(C=C5)O)O	JSXOGYPFEHLUDZ-LFSCOCTRSA-N	No	1.8	358.105	0
11889	2-Nitrophenetole			C8H9NO3	CCOC1=CC=CC=C1[N+](=O)[O-]	XGLGESCVNJSAQY-UHFFFAOYSA-N	No	2.1	167.058	0
438981	1H-Pyrazolo[3,4-b]quinoxalin-3-amine			C9H7N5	C1=CC2=NC3=C(NN=C3N=C2C=C1)N	DWHVZCLBMTZRQM-UHFFFAOYSA-N	No	0.9	185.07	0
458519	Ethcathinone			C11H15NO	CCNC(C)C(=O)C1=CC=CC=C1	LYMHIBZGTAPASQ-UHFFFAOYSA-N	No	2	177.115	0
89978543	Curcumin 2			C21H20O5	COC1=CC=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC	UWPNNQYUGRLKDU-KZZDLZNXSA-N	No	3.6	352.131	0
162147	Aloperine			C15H24N2	C1CCN2CC3CC(C2C1)C=C4C3NCCC4	SKOLRLSBMUGVOY-GBJTYRQASA-N	No	1.6	232.194	0
14642708	fluoropyrrolidine			C4H8FN	C1CCN(C1)F	OTWVFHZMWFGHSJ-UHFFFAOYSA-N	No	0.8	89.064	0
135508231	4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL			C18H18N2O2	COC1=C(C=CC(=C1)O)C=C2CCCN=C2C3=CN=CC=C3	KXAAIPFSUGPVMQ-GXDHUFHOSA-N	No	2.6	294.137	0
3105	dipivefrin	"C06963;D02349"	HMDB0014592	C19H29NO5	CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C	OCUJLLGVOUDECM-UHFFFAOYSA-N	No	2.9	351.205	0
129670872	eicosopentanoic acid			C30H58O4	CCCC(CCCCCCCCCCCCCCCCCCCCC(CCC)C(=O)O)C(=O)O	GNWLNSNCTOTJAJ-UHFFFAOYSA-N	No	12.6	482.434	0
5365125	Bis(2-ethylhexyl) maleate			C20H36O4	CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC	ROPXFXOUUANXRR-YPKPFQOOSA-N	No	6.5	340.261	0
87924338	UNII-OKW314E976			C18H35NO4	CCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O	PFFBGOKORITACC-INIZCTEOSA-N	No	3.3	329.257	0
53741134	decyl glutamic acid			C15H29NO4	CCCCCCCCCCNC(CCC(=O)O)C(=O)O	CUQGPVWDPNMQEZ-ZDUSSCGKSA-N	No	1.5	287.21	0
129850013	2-chloro-4-nitrophenol-rhodamine			C6H3ClNO3Rh-	C1=CC(=C([C-]=C1[N+](=O)[O-])Cl)O.[Rh]	SELMIXPKLRJCET-UHFFFAOYSA-N	Yes	NA	274.886	-1
6440834	Re 80			C24H26O5	CC1(CCC(C2=C1C=C(C(=C2)O)C(=O)C=C(C3=CC=C(C=C3)C(=O)O)O)(C)C)C	PZYFNWUXYUMHGR-UYRXBGFRSA-N	No	6	394.178	0
9831640	UNII-W4Z4RE0JZQ			C34H39Cl3N2O6S	COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOC(C2)(CCN3CCC4(CC3)C5=CC=CC=C5CS4=O)C6=CC(=C(C=C6)Cl)Cl.Cl	IHDDYKNRVLPVEV-FFKPOUSOSA-N	Yes	NA	708.159	0
1331	CHEMBL107201			C12H18N4S2	C1=CC(=CC(=C1)CCSC(=N)N)CCSC(=N)N	YEUSLPIIQGZHQB-UHFFFAOYSA-N	No	2.3	282.097	0
101707027	SpNONOate			C10H27N6O2+	C(CCN(CCCN)N(N=O)O)CNCCC[NH3+]	QPIOUFBAROSIAN-UHFFFAOYSA-O	No	-0.9	263.22	1
9811837	MB06322			C21H33N4O6PS	CCOC(=O)C(C)NP(=O)(C1=CC=C(O1)C2=C(SC(=N2)N)CC(C)C)NC(C)C(=O)OCC	BYKBUQDQTLDNLE-KBPBESRZSA-N	No	3.3	500.186	0
3009355	Vicriviroc			C28H38F3N5O2	CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C	CNPVJJQCETWNEU-CYFREDJKSA-N	No	3.7	533.298	0
574780	CHEMBL73824			C13H18Cl2N2	CN1CCN(CC1)CCC2=CC(=C(C=C2)Cl)Cl	SUIZRDJCBVPASY-UHFFFAOYSA-N	No	3.3	272.085	0
23672582	Dexamethazone metasulfobenzoate sodium	"C12961;D01510"		C29H32FNaO9S	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)[O-])O)C)O)F)C.[Na+]	RPBJOYICBFNIMN-RDWMNNCQSA-M	Yes	NA	598.165	0
23668512	Sodium 3-sulfobenzoate			C7H5NaO5S	C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)[O-].[Na+]	KQHKITXZJDOIOD-UHFFFAOYSA-M	Yes	NA	223.976	0
303906	N-Methylcorydaldine			C12H15NO3	CN1CCC2=CC(=C(C=C2C1=O)OC)OC	BDIZBBGNYDRCCA-UHFFFAOYSA-N	No	1.4	221.105	0
516899	Sodium perchlorate monohydrate			ClH2NaO5	O.[O-]Cl(=O)(=O)=O.[Na+]	IXGNPUSUVRTQGW-UHFFFAOYSA-M	Yes	NA	139.949	0
11029854	aminomethyl phosphoric acid			CH6NO4P	C(N)OP(=O)(O)O	IAANMKMHMYZVOC-UHFFFAOYSA-N	No	-4.7	127.003	0
57478244	n'-nitro-n-nitrosoguanidine			CH3N5O3	C(=NN=O)(N)N[N+](=O)[O-]	FSRFQOAAESLDSG-UHFFFAOYSA-N	No	-0.3	133.024	0
10390369	CHEMBL290548			C23H25N7O5	COC(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5	NVYMEDQKBQMAKF-UHFFFAOYSA-N	No	1	479.192	0
54730031	HYPHOLOMINE B			C26H18O10	C1=CC(=C(C=C1C=CC2=CC3=C(C(C(O3)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=O)O5)O)C(=O)O2)O)O	CGMQDMKDINCGOB-NJYVMNEESA-N	No	2.6	490.09	0
5494425	Pyridone 6			C18H16FN3O	CC(C)(C)C1=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O	VNDWQCSOSCCWIP-UHFFFAOYSA-N	No	4	309.128	0
10392063	ligstroside		HMDB0034751	C25H32O12	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O	GMQXOLRKJQWPNB-FAWHCFPASA-N	No	-0.1	524.189	0
32778	Glisoxepide	D07118	HMDB0015406	C20H27N5O5S	CC1=CC(=NO1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NN3CCCCCC3	ZKUDBRCEOBOWLF-UHFFFAOYSA-N	No	2.9	449.173	0
147740	Yasmin 28			C44H54O5	CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	JLQFVGYYVXALAG-CFEVTAHFSA-N	Yes	NA	662.397	0
216327	Senicapoc	D06640		C20H15F2NO	C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)C(=O)N	SCTZUZTYRMOMKT-UHFFFAOYSA-N	No	4.1	323.112	0
11846746	(S)-VENLAFAXINE			C17H27NO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	PNVNVHUZROJLTJ-MRXNPFEDSA-N	No	2.9	277.204	0
9795623	(R)-Venlafaxine			C17H27NO2	CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O	PNVNVHUZROJLTJ-INIZCTEOSA-N	No	2.9	277.204	0
6603915	155204-26-5			C25H27FN4O2	COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4=CC=C(C=C4)F	YJZYDPRMWYWYCG-UHFFFAOYSA-N	No	3.9	434.212	0
9888352	Sarar			C21H41N9	C1CNCC2(CNCCNCC(CN1)(CNCCNC2)N)NCC3=CC=C(C=C3)N	OOLRAQKFMNOZBV-UHFFFAOYSA-N	No	-3.6	419.348	0
19371515	Alcaftadine	D06552	HMDB0015670	C19H21N3O	CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C=O)CC1	MWTBKTRZPHJQLH-UHFFFAOYSA-N	No	1.7	307.168	0
19371526	Alcaftadine 3-Carboxylic Acid			C19H21N3O2	CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C(=O)O)CC1	HGWYFQCFNPVJKM-UHFFFAOYSA-N	No	-0.6	323.163	0
19830541	iodobenzylguanidine			C8H10IN3	C1=CC=C(C=C1)CN(C(=N)N)I	AJXDZTRQWPEVQU-UHFFFAOYSA-N	No	1.4	274.992	0
6918373	Oleoyl-estrone			C36H54O3	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C	IMIPDPVHGGHVNH-YWVHRCQQSA-N	No	10.7	534.407	0
9805452	SoRI-9409			C29H27ClN2O3	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C=C(C=N6)C8=CC=C(C=C8)Cl	WRVDUHKCIPYGNZ-FQYQUSJJSA-N	No	4.8	486.171	0
11661757	Denibulin hydrochloride	D06579		C18H20ClN5O3S	CC(C(=O)NC1=CC=C(C=C1)SC2=CC3=C(C=C2)N=C(N3)NC(=O)OC)N.Cl	JUMSCXLBFWHCRA-PPHPATTJSA-N	Yes	NA	421.098	0
11661758	Denibulin			C18H19N5O3S	CC(C(=O)NC1=CC=C(C=C1)SC2=CC3=C(C=C2)N=C(N3)NC(=O)OC)N	GAOHLWCIAJNSEE-JTQLQIEISA-N	No	2.2	385.121	0
134572	Androstane-3,17-diol dipropionate	C14624		C25H40O4	CCC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4OC(=O)CC)C)C	FWAYUWSHYLKUEY-LFWYWRBCSA-N	No	6.2	404.293	0
5352089	4-Nerolidylcatechol		HMDB0031924	C21H30O2	CC(=CCCC(=CCCC(C)(C=C)C1=CC(=C(C=C1)O)O)C)C	ZBZZDHDWRSFLAY-GZTJUZNOSA-N	No	7	314.225	0
11460	3'-Methoxyacetophenone			C9H10O2	CC(=O)C1=CC(=CC=C1)OC	BAYUSCHCCGXLAY-UHFFFAOYSA-N	No	1.8	150.068	0
98455503	MP-H4			C25H26ClNO6S	COC1=CC=CC(=C1)C(=O)CSC2CCN(CC2=CC(=O)O)C(C3=CC=CC=C3Cl)C(=O)OC	FNCOEMFSIDGTAR-AOAWOYPYSA-N	No	1.7	503.117	0
4618794	Sulfo-SMCC			C16H17N2NaO9S	C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CC(C3=O)S(=O)(=O)[O-].[Na+]	VUFNRPJNRFOTGK-UHFFFAOYSA-M	Yes	NA	436.055	0
22244	3-AMINO-2-NAPHTHOIC ACID			C11H9NO2	C1=CC=C2C=C(C(=CC2=C1)C(=O)O)N	XFXOLBNQYFRSLQ-UHFFFAOYSA-N	No	2.6	187.063	0
5352118	Macrophyllosaponin B			C41H70O13	CC1C(C(C(C(O1)OC2CC(C34CC35CCC6(C(CCC6(C5C(CC4C2(C)C)O)C)C(C)CCC(C(C)(C)O)OC7C(C(C(CO7)O)O)O)C)O)O)O)O	JMQANMQRQDNDDA-HONHFKFVSA-N	No	2.2	770.482	0
14241100	Astragaloside VII	C17802		C47H78O19	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(CO9)O)O)O)C	YDELUYNKSQLCJK-WJFBLDTJSA-N	No	-0.3	946.514	0
6918232	Pazufloxacin mesylate	D05382		C17H19FN2O7S	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2C4(CC4)N)F)C(=O)O.CS(=O)(=O)O	UDHGFPATQWQARM-FJXQXJEOSA-N	Yes	NA	414.09	0
94459	1-(2-Pyridyl)piperazine			C9H13N3	C1CN(CCN1)C2=CC=CC=N2	GZRKXKUVVPSREJ-UHFFFAOYSA-N	No	0.7	163.111	0
9871074	Talmapimod	D09386		C27H30ClFN4O3	CC1CN(C(CN1C(=O)C2=C(C=C3C(=C2)C(=CN3C)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F	ZMELOYOKMZBMRB-DLBZAZTESA-N	No	3.7	512.199	0
107469	L-Lysine, ethyl ester			C8H18N2O2	CCOC(=O)C(CCCCN)N	CZEPJJXZASVXQF-ZETCQYMHSA-N	No	-0.3	174.137	0
65355	Stavudine triphosphate			C10H15N2O13P3	CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	ODSQODTUNULBHF-JGVFFNPUSA-N	No	-4.1	463.979	0
10355487	Metacavir			C11H15N5O3	COC1=NC(=NC2=C1N=CN2C3CCC(O3)CO)N	FJAOCNGVPLTSLD-NKWVEPMBSA-N	No	0.2	265.117	0
9867157	2-NAP			C22H22N2O5S	C1=CC=C(C=C1)CCNC(=O)C(CC(=O)O)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2	VMYREBYTVVSDDK-FQEVSTJZSA-N	No	3	426.125	0
16131133	Hevein			C188H282N60O68S8	CC(C)CC(C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CS)C(=O)NCC(=O)OC(=O)CCC(C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CS)C(=O)NC(CO)C(=O)N7CCCC7C(=O)NC(CC(=O)O)C(=O)NC(CC8C=NC=N8)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CO)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CS)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)N	WKMZPSWMEXVKKG-XITFREQTSA-N	No	-36.5	4725.829	0
15162527	2,4,5-tri-2-furyl-1h-imidazole			C15H10N2O3	C1=COC(=C1)C2=C(N=C(N2)C3=CC=CO3)C4=CC=CO4	VGSZIZNQESLZJH-UHFFFAOYSA-N	No	2.3	266.069	0
13528	METHACRYLOYL CHLORIDE			C4H5ClO	CC(=C)C(=O)Cl	VHRYZQNGTZXDNX-UHFFFAOYSA-N	No	1.7	104.003	0
110135	Bathophenanthroline sulfate			C24H18N2O4S	C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.OS(=O)(=O)O	BAPOQDKEZPBWEY-UHFFFAOYSA-N	Yes	NA	430.099	0
443292	E 3040	C11593		C16H17N3OS	CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3	IONAQTGMWFXHIX-UHFFFAOYSA-N	No	3.9	299.109	0
11778601	Stercurensin		HMDB0037485	C17H16O4	CC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=CC=C2)OC)O	JUZVHLGKYJTCKP-CMDGGOBGSA-N	No	3.9	284.105	0
71316501	Ethionamide Sulfoxide		HMDB0060624	C8H10N2OS	CCC1=NC=CC(=C1)C(=S=O)N	QDQQNGZRIJPDGA-UHFFFAOYSA-N	No	0.8	182.051	0
4713079	thiobutyric acid			C4H8OS	CCCC(=O)S	DGAODIKUWGRDBO-UHFFFAOYSA-N	No	1.1	104.03	0
11769539	Mebmt			C10H19NO3	CC=CCC(C)C(C(C(=O)O)NC)O	AHQFCPOIMVMDEZ-UNISNWAASA-N	No	-1.3	201.136	0
11427553	KW-2449			C20H20N4O	C1CN(CCN1)C(=O)C2=CC=C(C=C2)C=CC3=NNC4=CC=CC=C43	YYLKKYCXAOBSRM-JXMROGBWSA-N	No	2.7	332.164	0
115119	Selenocystamine			C4H12N2Se2	C(C[Se][Se]CCN)N	QNGIKJLVQNCRRC-UHFFFAOYSA-N	No	NA	247.933	0
6327594	SELENOUREA			CH3N2Se	C(=N)(N)[Se]	ZUCFIOXGLBMWHV-UHFFFAOYSA-N	No	NA	122.946	0
12373	1,6-Diiodohexane			C6H12I2	C(CCCI)CCI	QLIMAARBRDAYGQ-UHFFFAOYSA-N	No	4.6	337.903	0
9829526	Siramesine			C30H31FN2O	C1CN(CCC12C3=CC=CC=C3CO2)CCCCC4=CN(C5=CC=CC=C54)C6=CC=C(C=C6)F	XWAONOGAGZNUSF-UHFFFAOYSA-N	No	6	454.242	0
17519	Pantozol 2			C9H10Cl3O3PS	CCOP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl	HBKPGGUHRZPDIE-UHFFFAOYSA-N	No	5.4	333.915	0
21910561	uracil hydrochloride			C4H5ClN2O2	C1=CNC(=O)NC1=O.Cl	QVEDOQSCNLZPJX-UHFFFAOYSA-N	Yes	NA	148.004	0
75408	Methanediamine	"C02311;C03687"		CH6N2	C(N)N	RTWNYYOXLSILQN-UHFFFAOYSA-N	No	-1.6	46.053	0
12004117	Diethyl ({4-[(2s,3r)-2-({[(3r,3as,6ar)-Hexahydrofuro[2,3-B]furan-3-Yloxy]carbonyl}amino)-3-Hydroxy-4-{isobutyl[(4-Methoxyphenyl)sulfonyl]amino}butyl]phenoxy}methyl)phosphonate			C33H49N2O12PS	CCOP(=O)(COC1=CC=C(C=C1)CC(C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)NC(=O)OC3COC4C3CCO4)OCC	FCLYPCIMVVLLRN-FXSYQQGGSA-N	No	3.6	728.274	0
2724682	Lithium diisopropylamide			C6H14LiN	[Li+].CC(C)[N-]C(C)C	ZCSHNCUQKCANBX-UHFFFAOYSA-N	Yes	NA	107.129	0
5062348	diisopropylamide			C6H14N-	CC(C)[N-]C(C)C	PBGGNZZGJIKBMJ-UHFFFAOYSA-N	No	1.4	100.113	-1
17758542	CHEMBL231805			C30H38N8O3S	CC(C)NC(=O)N1CCC(CC1)CN(C2CC3=C(C=CC(=C3)C#N)N(C2)CC4=CN=CN4C)S(=O)(=O)C5=CC=CC=N5	MQAMTJNKCDXZQH-UHFFFAOYSA-N	No	2.5	590.279	0
17758786	CHEMBL233718			C32H35N7O4S2	CN1C=NC=C1CN2CC(CC3=C2C=CC(=C3)C#N)N(CC4CCN(CC4)S(=O)(=O)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC=N6	GRASDRDYOYNQFY-UHFFFAOYSA-N	No	3.2	645.219	0
168088	Pipethanate ethylbromide	D01987		C23H30BrNO3	CC[N+]1(CCCCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Br-]	VPUGSHLBERYQGC-UHFFFAOYSA-M	Yes	NA	447.141	0
17758656	CHEMBL398057			C33H35BrN8O3S	CN1C=NC=C1CN2CC(CC3=C2C=CC(=C3)C#N)N(CC4CCN(CC4)C(=O)NC5=CC=C(C=C5)Br)S(=O)(=O)C6=CC=CC=N6	OIIZGTJVDCINAR-UHFFFAOYSA-N	No	3.9	702.174	0
6421522	Proxyfan			C13H16N2O	C1=CC=C(C=C1)COCCCC2=CN=CN2	WNWALBVQAAIULR-UHFFFAOYSA-N	No	2.1	216.126	0
71366719	502454-97-9			H5OP	O.P	DJFBJKSMACBYBD-UHFFFAOYSA-N	Yes	NA	52.008	0
6435432	4-Hydroperoxy-2-nonenal		HMDB0060287	C9H16O3	CCCCCC(C=CC=O)OO	TVNYLRYVAZWBEH-FNORWQNLSA-N	No	1.7	172.11	0
123414219	N-valproyl-l-tryptophan			C19H26N2O3	CCCC(CCC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O	RADKEUSVOVHNCM-KRWDZBQOSA-N	No	3.4	330.194	0
16212381	Calcium titanate			CaO3Ti	[O-][Ti](=O)[O-].[Ca+2]	AOWKSNWVBZGMTJ-UHFFFAOYSA-N	Yes	NA	135.895	0
5388065	134029-62-2			C18H20O4	COC1=CC=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC	GGFQQRXTLIJXNY-AATRIKPKSA-N	No	4.1	300.136	0
24772860	SNX-2112			C23H27F3N4O3	CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O)C(F)(F)F)C	ZFVRYNYOPQZKDG-UHFFFAOYSA-N	No	3.8	464.204	0
536770	1,1-Diamino-2,2-dinitroethylene			C2H4N4O4	C(=C([N+](=O)[O-])[N+](=O)[O-])(N)N	FUHQFAMVYDIUKL-UHFFFAOYSA-N	No	-0.8	148.023	0
5479537	cefepime	"C08111;D02376"	HMDB0015483	C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	HVFLCNVBZFFHBT-ZKDACBOMSA-N	No	-0.1	480.125	0
5318761	kaempferol 3-neohesperidoside			C27H30O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O	OHOBPOYHROOXEI-JWMUNMLDSA-N	No	-0.4	594.158	0
441426	Neohesperidose	C08244		C12H22O10	CC1C(C(C(C(O1)OC2C(C(C(OC2O)CO)O)O)O)O)O	VSRVRBXGIRFARR-OUEGHFHCSA-N	No	-3.7	326.121	0
44151	IMB-1			C27H22ClNO6	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCOC(=O)C4=CC=CC=C4	SPOHBRIBTFAVAK-UHFFFAOYSA-N	No	6.2	491.114	0
9843089	Mavacoxib	D04863		C16H11F4N3O2S	C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)F	TTZNQDOUNXBMJV-UHFFFAOYSA-N	No	3.1	385.051	0
68463	1,6-Dihydroxynaphthalene			C10H8O2	C1=CC2=C(C=CC(=C2)O)C(=C1)O	FZZQNEVOYIYFPF-UHFFFAOYSA-N	No	1.9	160.052	0
6749	naphthalene-1,5-diol			C10H8O2	C1=CC2=C(C=CC=C2O)C(=C1)O	BOKGTLAJQHTOKE-UHFFFAOYSA-N	No	1.8	160.052	0
16143	4-HEPTYLPHENOL	C14698		C13H20O	CCCCCCCC1=CC=C(C=C1)O	KNDDEFBFJLKPFE-UHFFFAOYSA-N	No	4.8	192.151	0
4871	pomiferin	C10519		C25H24O6	CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC(=C(C=C4)O)O)O)C	GHCZYXUOYFOXIP-UHFFFAOYSA-N	No	5.5	420.157	0
120649	beta-Thalidomide			C13H10N2O4	C1C(CC(=O)NC1=O)N2C(=O)C3=CC=CC=C3C2=O	GMEPAZUSFGASQZ-UHFFFAOYSA-N	No	0.1	258.064	0
25164103	Alexa Fluor 546			C44H46Cl3N4NaO14S3	[H+].CC1CC(NC2=C1C=C3C(=C4C=C5C(CC(N=C5C(=C4OC3=C2S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C)C6=C(C(=C(C(=C6Cl)SCC(=O)NCCCCCC(=O)ON7C(=O)CCC7=O)Cl)Cl)C(=O)O)(C)C.[Na+]	ZAINTDRBUHCDPZ-UHFFFAOYSA-M	Yes	NA	1078.114	0
10248465	18-methoxycoronaridine			C22H28N2O3	COCCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	DTJQBBHYRQYDEG-YHIIEBRDSA-N	No	2.9	368.21	0
196970	289483-69-8			C17H12N4O2S	CC1=C2C(=CNC2=C(C=C1)NS(=O)(=O)C3=CC=CC(=C3)C#N)C#N	LWGUASZLXHYWIV-UHFFFAOYSA-N	No	2.4	336.068	0
9896267	Tofimilast	D09020		C18H21N5S	CCC1=NN(C2=C1CCN3C2=NN=C3C4=CC=CS4)C5CCCC5	DHCOPPHTVOXDKU-UHFFFAOYSA-N	No	2.8	339.152	0
5006660	3,4,5-Trichloropyridin-2-ol			C5H2Cl3NO	C1=C(C(=C(C(=O)N1)Cl)Cl)Cl	IHZPCKHNCXIHTO-UHFFFAOYSA-N	No	1.7	196.92	0
10019432	SRC-2			C15H21BrO3	CC1C2CCC3(CC(C(=O)C(C3C2OC1=O)C)Br)C	GYRJMKLTOVDJSG-MELONOIFSA-N	No	3.6	328.067	0
44475955	ML169			C21H17BrFN3O4S	CC1=CC(=NO1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=C(C=CC(=C4)Br)F	RUYRNYRGPSAXTK-UHFFFAOYSA-N	No	4.3	505.011	0
28936	Bromopropylate			C17H16Br2O3	CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O	FOANIXZHAMJWOI-UHFFFAOYSA-N	No	4.8	427.945	0
65030	Artemisin	C09344		C15H18O4	CC1C2C(CC3(C=CC(=O)C(=C3C2OC1=O)C)C)O	LUHMMHZLDLBAKX-DBIGVJDZSA-N	No	1.1	262.121	0
205912	4-Butylresorcinol	C18343		C10H14O2	CCCCC1=C(C=C(C=C1)O)O	CSHZYWUPJWVTMQ-UHFFFAOYSA-N	No	2.4	166.099	0
82208	Molybdic acid	C06232		H2MoO4	O[Mo](=O)(=O)O	VLAPMBHFAWRUQP-UHFFFAOYSA-L	No	NA	163.901	0
57011147	carboxamidotryptamine			C11H13N3O	C1=CC=C2C(=C1)C(=CN2C(=O)N)CCN	PEUIMTACLQSCPO-UHFFFAOYSA-N	No	0.6	203.106	0
70408236	18276-10-3			C5H8N4O5	C12=C(NC(=O)N1)NC(=O)NC2=O.O.O	OSFNTBWKQRIPCR-UHFFFAOYSA-N	Yes	NA	204.049	0
3347405	3-ethylbenzthiazoline			C9H11NS	CCN1CSC2=CC=CC=C21	IITIZHOBOIBGBW-UHFFFAOYSA-N	No	2.8	165.061	0
129710738	selenomethyl-selenocysteine			C5H7NO2SSe2	C(C=[Se])C1(C([Se]1)(C(=O)O)N)S	ATRPLGRQFSZOPH-UHFFFAOYSA-N	No	NA	304.853	0
10100568	DEVD-AMC			C28H35N5O12	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N	QBRZOFRRJLWXGM-KOAQGZTJSA-N	No	-3.8	633.228	0
6914520	Silver selenide			Ag2Se	[Se].[Ag].[Ag]	GNWCVDGUVZRYLC-UHFFFAOYSA-N	Yes	NA	295.726	0
6476006	beta-Lactone			C14H14O3	COC=C1CC(OC1=O)C=CC2=CC=CC=C2	AXWKLALWFJEXAG-UDNVANOLSA-N	No	2.5	230.094	0
9893924	NNC 26-9100			C22H25BrCl2N6S	C1=CC(=C(C=C1CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl)Cl	UREJDUPKGMFJRU-UHFFFAOYSA-N	No	5.3	554.042	0
80971	Quinoline-3-carboxylic acid			C10H7NO2	C1=CC=C2C(=C1)C=C(C=N2)C(=O)O	DJXNJVFEFSWHLY-UHFFFAOYSA-N	No	1.7	173.048	0
12413939	Anilinoquinazoline			C14H11N3	C1=CC=C(C=C1)NC2=NC3=CC=CC=C3C=N2	AHLKSOXEVRYIRD-UHFFFAOYSA-N	No	3.5	221.095	0
288057	4-Amino-3-methoxybenzoic acid			C8H9NO3	COC1=C(C=CC(=C1)C(=O)O)N	JNFGLYJROFAOQP-UHFFFAOYSA-N	No	1.1	167.058	0
10278470	Drinabant			C23H20Cl2F2N2O2S	CS(=O)(=O)N(C1CN(C1)C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)C4=CC(=CC(=C4)F)F	IQQBRKLVEALROM-UHFFFAOYSA-N	No	5.6	496.059	0
16041424	ENMD-2076			C21H25N7	CC1=CC(=NN1)NC2=NC(=NC(=C2)N3CCN(CC3)C)C=CC4=CC=CC=C4	BLQYVHBZHAISJM-CMDGGOBGSA-N	No	3.7	375.217	0
46176835	165602-94-8			C25H32N2O6	C[N+](C)(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)C4C(C(C(C(O4)C(=O)[O-])O)O)O	CXPKQHSXFUNBMP-OSFFKXSWSA-N	No	3.1	456.226	0
10178	Tetryl			C7H5N5O8	CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	AGUIVNYEYSCPNI-UHFFFAOYSA-N	No	1.7	287.014	0
56841982	FORIGERIMOD			C117H181N34O32PS	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)C(=O)C(CONCC(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(C)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)O)NP(=O)(O)O)NC(=O)C(CCCNC(=N)N)N	LSLBZWAEEUGETG-GGVFYUGVSA-N	No	-10.4	2638.307	0
23729426	161416-61-1			C11H18Cl2N2O	CC1=C(C=CC=N1)OCC2CCCN2.Cl.Cl	UGVSESCRKJTJAK-XRIOVQLTSA-N	Yes	NA	264.08	0
5311452	SR 59230A - parent			C21H27NO2	CCC1=CC=CC=C1OCC(CNC2CCCC3=CC=CC=C23)O	VFDHMSXXELYMRW-ICSRJNTNSA-N	No	3.9	325.204	0
4071895	2-hydroxybutanoate			C4H7O3-	CCC(C(=O)[O-])O	AFENDNXGAFYKQO-UHFFFAOYSA-M	No	0.7	103.04	-1
135410911	Tifenazoxide			C9H10ClN3O2S2	CC1(CC1)N=C2NC3=C(SC(=C3)Cl)S(=O)(=O)N2	KYSFUHHFTIGRJN-UHFFFAOYSA-N	No	1.9	290.99	0
12016586	Astilbic acid			C30H48O4	CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C(=O)O)C)C	LUJTWDWEYNWTBP-USPQCQLHSA-N	No	6.3	472.355	0
177069	Amino Acetate			C2H5NO2	CC(=O)ON	GRKUXCWELVWVMZ-UHFFFAOYSA-N	No	-0.6	75.032	0
53317311	CHEMBL1644719			C13H11N3O2S	CC1=CC(=O)N2C(=N1)SC(=N2)COC3=CC=CC=C3	WWHWOALNTBAMSZ-UHFFFAOYSA-N	No	2.3	273.057	0
5484197	Binaltorphimine			C41H45N3O6	CN1C2=C(CC3(C4CC5=C6C3(C2OC6=C(C=C5)O)CCN4CC7CC7)O)C8=C1C9C12CCN(C(C1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1	DKIVQMBUHVYDFC-IWRYZOJTSA-N	No	3.2	675.331	0
23497824	SCHEMBL3218026			C12H14O4	CC(C(=O)O)C1(CCC2=CC=CC=C2O1)O	XBNKMOCPVDBRQW-UHFFFAOYSA-N	No	2.2	222.089	0
198119	Levamisole phosphate			C11H15N2O4PS	C1CSC2=NC(CN21)C3=CC=CC=C3.OP(=O)(O)O	QEMMFDPTLWDHKP-HNCPQSOCSA-N	Yes	NA	302.049	0
14553555	6-O-Desmethyl Donepezil		HMDB0013959	C23H27NO3	COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)O	DJRBBQJREIMIEU-UHFFFAOYSA-N	No	3.9	365.199	0
71312547	Bacosine			C30H48O3	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C(=O)O)C)(C)C)O)C)C	CLOUCVRNYSHRCF-CHVGUTEKSA-N	No	8.4	456.36	0
9904203	9cUAB30			C20H22O2	CC(=CC(=O)O)C=CC=C(C)C=C1CCCC2=CC=CC=C21	PPGNMFUMZSAZCW-VOYUZAMQSA-N	No	5.5	294.162	0
933	hydroxyammonium			H4NO+	[NH3+]O	RBLWMQWAHONKNC-UHFFFAOYSA-N	No	-1.2	34.029	1
9853499	Efipladib	D06674		C40H35Cl3N2O4S	C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=C(C=C(C=C4)Cl)C(=C3CCNS(=O)(=O)CC5=CC(=C(C=C5)Cl)Cl)CCCC6=CC=C(C=C6)C(=O)O	HIZOPJQOPKRKFM-UHFFFAOYSA-N	No	10.4	744.138	0
10434972	ME3738			C31H52O3	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)OC)C)C)C)(C)CO)O)C)C	PKYIOGUKISFMKN-WQAIZXKXSA-N	No	7.5	472.392	0
135452876	Aildenafil			C23H32N6O4S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CC(NC(C4)C)C)OCC)C	NFSWSZIPXJAYLR-GASCZTMLSA-N	No	1.9	488.221	0
93572	1-(2-Thiazolylazo)-2-naphthol			C13H9N3OS	C1=CC=C2C(=C1)C=CC(=C2N=NC3=NC=CS3)O	IOMXCGDXEUDZAK-UHFFFAOYSA-N	No	4	255.047	0
160036	Mangafodipir trisodium	D04848		C22H27MnN4Na3O14P2	[H+].[H+].[H+].CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)([O-])[O-])C)[O-])CC(=O)[O-])CC(=O)[O-])COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Mn+2]	BENFPBJLMUIGGD-UHFFFAOYSA-I	Yes	NA	757.007	0
15143	9-Vinylcarbazole			C14H11N	C=CN1C2=CC=CC=C2C3=CC=CC=C31	KKFHAJHLJHVUDM-UHFFFAOYSA-N	No	3.9	193.089	0
60168629	BR-4628			C22H23NO5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC3=C2OC(=CC3=O)C)C(=O)C)C)C	DXCPBIXBBLLGOZ-HXUWFJFHSA-N	No	2.7	381.158	0
4521392	301836-41-9			C22H16N4O3	C1OC2=C(O1)C=C(C=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5	FHYUGAJXYORMHI-UHFFFAOYSA-N	No	2.7	384.122	0
12086683	Kobalamin			C62H90CoN13O15P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OCCCNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]	MLZMIQJPPYRUFA-OVFPPADASA-L	Yes	NA	1346.575	0
185716	Isoline			C20H29NO7	CCC1(CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C)O	IYLGZMTXKJYONK-ACLXAEORSA-N	No	1	395.194	0
5363807	Clivorine			C21H28NO7+	CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)C=C	NEHWGXHBNGZJNY-PTNGSMBKSA-N	No	0.9	406.187	1
6432201	pyridinium iodide			C5H6IN	C1=CC=[NH+]C=C1.[I-]	BJDYCCHRZIFCGN-UHFFFAOYSA-N	Yes	NA	206.954	0
9865774	DX-619			C21H24FN3O4	COC1=C(C=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3F)N4CCC(C4)C5(CC5)N	ZLICIITZJTYKAQ-DIOULYMOSA-N	No	0.2	401.175	0
562564	2-Undecene-8,10-diynamide, N-(2-methylpropyl)-, (E)-			C15H21NO	CC(C)CNC(=O)C=CCCCCC#CC#C	YKYOIMJLSMZUBA-UHFFFAOYSA-N	No	3.6	231.162	0
9893536	Simcor			C31H43NO7	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C.C1=CC(=CN=C1)C(=O)O	WNWXXAPGHTVCDL-OKDJMAGBSA-N	Yes	NA	541.304	0
5282139	PHENIRAMINE MALEATE	"C12574;D01174"		C20H24N2O4	CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O	SSOXZAQUVINQSA-BTJKTKAUSA-N	Yes	NA	356.174	0
79066	3-Methyluracil			C5H6N2O2	CN1C(=O)C=CNC1=O	VPLZGVOSFFCKFC-UHFFFAOYSA-N	No	-0.8	126.043	0
9911907	CHEMBL332993			C27H24N2O5	CCC1=C(N2C=CC=C(C2=C1C(=O)C(=O)N)OCC(=O)O)CC3=CC=CC=C3C4=CC=CC=C4	UWYANTZRSJRLJO-UHFFFAOYSA-N	No	5.2	456.169	0
21975	Carbasalate calcium	D03385		C19H18CaN2O9	CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2]	VYMUGTALCSPLDM-UHFFFAOYSA-L	Yes	NA	458.064	0
135912123	1055027-48-9			C10H13N3O5	C1=CON=C1C2=NC=C(N2)C(C(C(CO)O)O)O	WGDPRIZUIYIENM-IWSPIJDZSA-N	No	-2.5	255.086	0
2360837	SR3335			C13H9F6NO3S2	C1=CSC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O	LZWUNZRMANFRAO-UHFFFAOYSA-N	No	3.7	404.993	0
119369	Mozavaptan			C27H29N3O2	CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C	WRNXUQJJCIZICJ-UHFFFAOYSA-N	No	4.5	427.226	0
636389	Mozavaptan hydrochloride	D01855		C27H30ClN3O2	CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)N(C)C.Cl	MOROBKPIULFQDC-UHFFFAOYSA-N	Yes	NA	463.203	0
24772582	Gadofluorine M			C45H64F17N9O18S	CC(C(=O)NCC(=O)NCCCCC(C(=O)N1CCN(CC1)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)COC2C(C(C(C(O2)CO)O)O)O)N3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O	IWIFYPHGVYZVDA-ZQLSLKRTSA-N	No	-6.1	1373.382	0
9886917	Varespladib methyl	D08221		C22H22N2O5	CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)OC)C(=O)C(=O)N	VJYDOJXJUCJUHL-UHFFFAOYSA-N	No	3.1	394.153	0
163685	Diclectin			C29H40ClN3O8	CC1=NC=C(C(=C1O)CO)CO.CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O.Cl	AAYNMUXDBOPKCP-UHFFFAOYSA-N	Yes	NA	593.25	0
159	prostaglandin I2			C20H32O5	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O	KAQKFAOMNZTLHT-UHFFFAOYSA-N	No	2.9	352.225	0
5280497	thromboxane A2	C02198	HMDB0001452	C20H32O5	CCCCCC(C=CC1C(C2CC(O2)O1)CC=CCCCC(=O)O)O	DSNBHJFQCNUKMA-SCKDECHMSA-N	No	3.4	352.225	0
440558	7-Dehydrodesmosterol	C05107	HMDB0003896	C27H42O	CC(CCC=C(C)C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C	RUSSPKPUXDSHNC-DDPQNLDTSA-N	No	7.5	382.324	0
101770	Zymostenol	C03845	HMDB0006841	C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C	QETLKNDKQOXZRP-XTGBIJOFSA-N	No	8	386.355	0
440962	N-acetylneuraminic acid 9-phosphate	C06241	HMDB0004381	C11H20NO12P	CC(=O)NC1C(CC(OC1C(C(COP(=O)(O)O)O)O)(C(=O)O)O)O	SQMNIXJSBCSNCI-LUWBGTNYSA-N	No	-4.6	389.072	0
21820757	CHEBI:80614	C16620	HMDB0060413	C11H16N5O7PS	CSC1=NC(=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O)N	QJRQZGPABIMRAZ-KQYNXXCUSA-N	No	-2.7	393.051	0
135398580	molybdopterin			C10H11N5O6PS2-3	C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)[S-])OP(=O)([O-])[O-]	HPEUEJRPDGMIMY-IFQPEPLCSA-K	No	-3	391.989	-3
440304	Pantothenylcysteine 4'-phosphate	C04352	HMDB0001117	C12H23N2O9PS	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NC(CS)C(=O)O)O	XQYALQVLCNHCFT-CBAPKCEASA-N	No	-2.5	402.086	0
5284270	7alpha-Hydroxy-5beta-cholestan-3-one	C05451		C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(=O)C4)C)O)C	HWOOALPDOJHOPO-YREUSXKVSA-N	No	7.6	402.35	0
167685	22(R)-Hydroxycholesterol	C05502	HMDB0004035	C27H46O2	CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	RZPAXNJLEKLXNO-GFKLAVDKSA-N	No	7	402.35	0
121948	Cerebrosterol	C13550	HMDB0001419	C27H46O2	CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	IOWMKBFJCNLRTC-XWXSNNQWSA-N	No	7	402.35	0
65094	25-Hydroxycholesterol	C15519		C27H46O2	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	INBGSXNNRGWLJU-ZHHJOTBYSA-N	No	6.8	402.35	0
3080603	Dihydroxycoprostane	C05452	HMDB0006893	C27H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	APYVEUGLZHAHDJ-TVRYRFOISA-N	No	8	404.365	0
5280453	calcitriol	"C01673;D00129"	HMDB0001903	C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-NKMMMXOESA-N	No	5.1	416.329	0
486588	SECALCIFEROL			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-SUUCIXNTSA-N	No	5	416.329	0
24755589	7alpha,24-dihydroxycholest-4-en-3-one	C17331	HMDB0062401	C27H44O3	CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C)O	LFFHZNXDGBQZCO-XGEBBOSUSA-N	No	5.8	416.329	0
5284267	7alpha,25-Dihydroxy-4-cholesten-3-one	C17332	HMDB0060425	C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C	POUKDTOWHPHYQU-HENOKILYSA-N	No	5.6	416.329	0
165511	3-Hydroxy-5-cholestenoic acid	C17333		C27H44O3	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	WVXOMPRLWLXFAP-AMQKJUDNSA-N	No	7.1	416.329	0
193396	7alpha,26-Dihydroxy-4-cholesten-3-one	C17336		C27H44O3	CC(CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C)CO	KVJVJJWIEXCECB-GWUAJDSISA-N	No	5.9	416.329	0
3081958	7alpha,12alpha-dihydroxy-4-cholesten-3-one	C17339		C27H44O3	CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C	UQPYXHJTHPHOMM-NIBOIBLTSA-N	No	6	416.329	0
440754	CMP-2-aminoethylphosphonate	C05673	HMDB0060067	C11H20N4O10P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(CCN)O)O)O	FBADRUOBFLBKJQ-PEBGCTIMSA-N	No	-7.2	430.065	0
6446280	calcitetrol	C18231	HMDB0006228	C27H44O4	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	WFZKUWGUJVKMHC-UKBUZQLGSA-N	No	3.9	432.324	0
123727	CDP ethanolamine	C00570	HMDB0001564	C11H20N4O11P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCN)O)O	WVIMUEUQJFPNDK-PEBGCTIMSA-N	No	-7.2	446.06	0
115255	Estrone glucuronide	C11133	HMDB0004483	C24H30O8	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	FJAZVHYPASAQKM-JBAURARKSA-N	No	1.6	446.194	0
440568	2-Hydroxyethyl-ThPP	C05125	HMDB0003904	C14H23N4O8P2S+	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O	RRUVJGASJONMDY-UHFFFAOYSA-O	No	-1.6	469.071	1
443076	2-Methoxy-estradiol-17beta 3-glucuronide	C11131	HMDB0006765	C25H34O9	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)OC5C(C(C(C(O5)C(=O)O)O)O)O	LLCPFVIBUZJITJ-GVEMAFOVSA-N	No	2.3	478.22	0
3036942	6-Mercaptopurine ribonucleoside triphosphate	C16617	"HMDB0060411;HMDB0060790"	C10H15N4O13P3S	C1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	GQNRDWAOABGWGP-KQYNXXCUSA-N	No	-4.4	523.957	0
5459829	11-cis-Retinyl palmitate	C03455	HMDB0060338	C36H60O2	CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	VYGQUTWHTHXGQB-SXFSSFKVSA-N	No	13.6	524.459	0
135398719	Formamidopyrimidine nucleoside triphosphate	C05922	HMDB0006822	C10H18N5O15P3	C(C1C(C(C(O1)NC2=C(C(=O)NC(=N2)N)NC=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	NDXMRXXKCCKQQV-UUOKFMHZSA-N	No	-7.1	541.001	0
123847	cADPR	C13050		C15H21N5O13P2	C1C2C(C(C(O2)N3C=NC4=C3N=CN(C4=N)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O	BQOHYSXSASDCEA-KEOHHSTQSA-N	No	-5.7	541.061	0
5280826	2-Hexaprenyl-6-methoxy-1,4-benzoquinone	C05803	HMDB0006818	C37H54O3	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=CC(=O)C=C(C1=O)OC)C)C)C)C)C)C	SCPRZSDIZDIQOW-FRICUITQSA-N	No	11.4	546.407	0
11954011	3-Hexaprenyl-4-hydroxybenzoic acid	C13425	HMDB0006816	C37H54O3	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)C(=O)O)O)C)C)C)C)C)C	LKMQQQABIGIHGL-LAAQXVIISA-N	No	12.3	546.407	0
4971	protoporphyrin IX	C02191	HMDB0000241	C34H34N4O4	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C	ZCFFYALKHPIRKJ-UHFFFAOYSA-N	No	4.6	562.258	0
439651	dTDP-galactose	C02097	HMDB0006876	C16H26N2O16P2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O	YSYKRGRSMLTJNL-OAOVJFGZSA-N	No	-5.5	564.076	0
18068	Udp galactose		HMDB0000302	C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-ABVWGUQPSA-N	No	-6.3	566.055	0
1167	Uridine 5'-diphospho-N-acetylgalactosamine		"HMDB0000304;HMDB0062760"	C17H27N3O17P2	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	LFTYTUAZOPRMMI-UHFFFAOYSA-N	No	-6.6	607.082	0
321	coproporphyrinogen III	C03263	HMDB0001261	C36H44N4O8	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C	NIUVHXTXUXOFEB-UHFFFAOYSA-N	No	3.6	660.316	0
440776	Coproporphyrinogen I	C05768	HMDB0002158	C36H44N4O8	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O	WIUGGJKHYQIGNH-UHFFFAOYSA-N	No	3.6	660.316	0
135398629	guanosine pentaphosphate	C04494	HMDB0060480	C10H18N5O20P5	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N	KCPMACXZAITQAX-UUOKFMHZSA-N	No	-7.9	682.923	0
868	3-oxopropanoic acid	C00222	HMDB0011111	C3H4O3	C(C=O)C(=O)O	OAKURXIZZOAYBC-UHFFFAOYSA-N	No	-0.6	88.016	0
1112	4-Oxobutanoic acid	C00232	HMDB0001259	C4H6O3	C(CC(=O)O)C=O	UIUJIQZEACWQSV-UHFFFAOYSA-N	No	-0.8	102.032	0
523	2,5-dioxopentanoic acid	C00433	HMDB0060365	C5H6O4	C(CC(=O)C(=O)O)C=O	VHKNBDIQDAXGBL-UHFFFAOYSA-N	No	-1	130.027	0
9828112	2-deoxy-d-ribofuranose	C01801		C5H10O4	C1C(C(OC1O)CO)O	PDWIQYODPROSQH-PYHARJCCSA-N	No	-1	134.058	0
439394	D-fructofuranose 1-phosphate	C01094		C6H13O9P	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O	RHKKZBWRNHGJEZ-VRPWFDPXSA-N	No	-3.9	260.03	0
5280778	5S-HpETE	C05356	HMDB0001193	C20H32O4	CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO	JNUUNUQHXIOFDA-JGKLHWIESA-N	No	5.3	336.23	0
5280893	15(S)-HPETE	C05966	HMDB0004244	C20H32O4	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OO	BFWYTORDSFIVKP-VAEKSGALSA-N	No	5.1	336.23	0
440995	lactose	"C00243;D00046"		C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-QKKXKWKRSA-N	No	-4.7	342.116	0
439193	ISOMALTOSE	C00252		C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-RTPHMHGBSA-N	No	-4.7	342.116	0
46173743	6-O-alpha-d-galactopyranosyl-d-mannopyranose	C05400		C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-NNDSTVLFSA-N	No	-4.7	342.116	0
135398597	Deoxyguanylic acid	C00362	HMDB0001044	C10H14N5O7P	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O	LTFMZDNNPPEQNG-KVQBGUIXSA-N	No	-3	347.063	0
440698	AC1L99S4	C05478		C21H32O4	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O	XWYBFXIUISNTQG-LWBRKPSMSA-N	No	2.6	348.23	0
5280427	epoprostenol	"C01312;D00106"	HMDB0001335	C20H32O5	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O	KAQKFAOMNZTLHT-VVUHWYTRSA-N	No	2.9	352.225	0
135398581	molybdopterin	C05924		C10H14N5O6PS2	C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O	HPEUEJRPDGMIMY-IFQPEPLCSA-N	No	-2.9	395.012	0
5281059	SECALCIFEROL			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-JGKJTVGESA-N	No	5	416.329	0
135398595	dGDP	C00361	HMDB0000960	C10H15N5O10P2	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O	CIKGWCTVFSRMJU-KVQBGUIXSA-N	No	-4.5	427.029	0
440507	3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid	C04840		C29H48O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4(C)C(=O)O)O)C)C	UQFZKTIHSICSPG-DSHYQQBWSA-N	No	8.4	444.36	0
23724458	UDP-galactose	C00052		C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-WBRQRZOHSA-N	No	-6.3	566.055	0
23724461	UDP-N-acetyl-D-galactosamine	C00203		C17H27N3O17P2	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	LFTYTUAZOPRMMI-FTFHWYEPSA-N	No	-6.6	607.082	0
46907933	oleoyl-L-carnitine		HMDB0005065	C25H47NO4	CCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	IPOLTUVFXFHAHI-WHIOSMTNSA-N	No	7.9	425.351	0
5742590	Daucosterol	"D05848;C20785"		C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-OFUAXYCQSA-N	No	7.7	576.439	0
439577	DESMOSTEROL	C01802	HMDB0002719	C27H44O	CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	AVSXSVCZWQODGV-DPAQBDIFSA-N	No	8.3	384.339	0
10494	OLEANOLIC ACID	C17148	HMDB0002364	C30H48O3	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C	MIJYXULNPSFWEK-GTOFXWBISA-N	No	7.5	456.36	0
117319	Monolinolein			C21H38O4	CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O	WECGLUPZRHILCT-UHFFFAOYSA-N	No	5.8	354.277	0
3377134	37515-61-0			C19H36O4	CCCCCCC=CCCCCCCCC(=O)OCC(CO)O	KVYUBFKSKZWZSV-UHFFFAOYSA-N	No	5.4	328.261	0
870	maltotetraose			C24H42O21	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O	LUEWUZLMQUOBSB-UHFFFAOYSA-N	No	-9	666.222	0
84571	alpha-lactose		HMDB0000186	C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-XLOQQCSPSA-N	No	-4.7	342.116	0
439255	L-arabinitol	C00532	HMDB0001851	C5H12O5	C(C(C(C(CO)O)O)O)O	HEBKCHPVOIAQTA-IMJSIDKUSA-N	No	-2.5	152.068	0
72361	glucosamine 6-sulfate		HMDB0000592	C6H13NO8S	C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O	MTDHILKWIRSIHB-QZABAPFNSA-N	No	-6.1	259.036	0
10104953	Allocystathionine		HMDB0000455	C7H14N2O4S	C(CSCC(C(=O)O)N)C(C(=O)O)N	ILRYLPWNYFXEMH-ROLXFIACSA-N	No	-6	222.067	0
1254	MENTHOL	"D04849;D04918"	HMDB0035765	C10H20O	CC1CCC(C(C1)O)C(C)C	NOOLISFMXDJSKH-UHFFFAOYSA-N	No	3	156.151	0
11671	2-HYDROXYISOBUTYRIC ACID	C21297	HMDB0000729	C4H8O3	CC(C)(C(=O)O)O	BWLBGMIXKSTLSX-UHFFFAOYSA-N	No	-0.4	104.047	0
95433	2-Hydroxy-2-methylbutyric acid		HMDB0001987	C5H10O3	CCC(C)(C(=O)O)O	MBIQENSCDNJOIY-UHFFFAOYSA-N	No	0.3	118.063	0
75787	5-Methoxysalicylic acid		HMDB0001868	C8H8O4	COC1=CC(=C(C=C1)O)C(=O)O	IZZIWIAOVZOBLF-UHFFFAOYSA-N	No	2.5	168.042	0
12756	gamma-Caprolactone		HMDB0003843	C6H10O2	CCC1CCC(=O)O1	JBFHTYHTHYHCDJ-UHFFFAOYSA-N	No	0.7	114.068	0
9857254	5alpha-Androstane-3alpha,17alpha-diol		HMDB0000458	C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-CUZKMJQKSA-N	No	4.2	292.24	0
4786	phenylpropanolamine			C9H13NO	CC(C(C1=CC=CC=C1)O)N	DLNKOYKMWOXYQA-UHFFFAOYSA-N	No	0.8	151.1	0
5866	TETRAHYDROCORTISONE	C05470		C21H32O5	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O	SYGWGHVTLUBCEM-ZIZPXRJBSA-N	No	2.2	364.225	0
7302	gamma-Butyrolactone	C01770	HMDB0000549	C4H6O2	C1CC(=O)OC1	YEJRWHAVMIAJKC-UHFFFAOYSA-N	No	-0.6	86.037	0
4650	p-benzoquinone	C00472	HMDB0003364	C6H4O2	C1=CC(=O)C=CC1=O	AZQWKYJCGOJGHM-UHFFFAOYSA-N	No	0.2	108.021	0
440623	2-HYDROXYESTRONE	C05298	HMDB0000343	C18H22O3	CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O	SWINWPBPEKHUOD-JPVZDGGYSA-N	No	2.8	286.157	0
5318532	D-threo-Isocitric acid	C00451	HMDB0001874	C6H8O7	C(C(C(C(=O)O)O)C(=O)O)C(=O)O	ODBLHEXUDAPZAU-ZAFYKAAXSA-N	No	-1.8	192.027	0
6228	N,N-DIMETHYLFORMAMIDE	C03134	HMDB0001888	C3H7NO	CN(C)C=O	ZMXDDKWLCZADIW-UHFFFAOYSA-N	No	-1	73.053	0
323	coumarin	"C05851;D07751"	HMDB0001218	C9H6O2	C1=CC=C2C(=C1)C=CC(=O)O2	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	No	1.4	146.037	0
1068	dimethyl sulfide	C00580	HMDB0002303	C2H6S	CSC	QMMFVYPAHWMCMS-UHFFFAOYSA-N	No	0.9	62.019	0
5283851	omega-muricholic acid	C17727	HMDB0000364	C24H40O5	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	DKPMWHFRUGMUKF-NTPBNISXSA-N	No	3.9	408.288	0
86957	3-Hydroxymandelic acid		HMDB0000750	C8H8O4	C1=CC(=CC(=C1)O)C(C(=O)O)O	OLSDAJRAVOVKLG-UHFFFAOYSA-N	No	-0.1	168.042	0
5461103	L-thyronine		HMDB0000667	C15H15NO4	C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC=C(C=C2)O	KKCIOUWDFWQUBT-AWEZNQCLSA-N	No	-0.7	273.1	0
3776	isopropanol	"C01845;D00137"	HMDB0000863	C3H8O	CC(C)O	KFZMGEQAYNKOFK-UHFFFAOYSA-N	No	0.3	60.058	0
6427003	Aspartyllysine		HMDB0004987	C10H19N3O5	C(CCN)CC(C(=O)O)NC(=O)C(CC(=O)O)N	OAMLVOVXNKILLQ-BQBZGAKWSA-N	No	-6.6	261.132	0
88064	N-Acetyl-L-alanine		HMDB0000766	C5H9NO3	CC(C(=O)O)NC(=O)C	KTHDTJVBEPMMGL-VKHMYHEASA-N	No	-0.9	131.058	0
6112	lipoic acid	C16241	"HMDB0001451;HMDB0014312"	C8H14O2S2	C1CSSC1CCCCC(=O)O	AGBQKNBQESQNJD-SSDOTTSWSA-N	No	1.7	206.044	0
6419427	Pyruvatoxime		HMDB0002455	C3H5NO3	CC(=NO)C(=O)O	MVGBKLTYYAYYGY-DUXPYHPUSA-N	No	0.5	103.027	0
1031	1-propanol	C05979	HMDB0000820	C3H8O	CCCO	BDERNNFJNOPAEC-UHFFFAOYSA-N	No	0.3	60.058	0
15103	Selenomethionine		HMDB0003966	C5H11NO2Se	C[Se]CCC(C(=O)O)N	RJFAYQIBOAGBLC-UHFFFAOYSA-N	No	NA	196.996	0
91465	Epicoprostanol			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-KKFSNPNRSA-N	No	9.4	388.371	0
70122	1,3-Dimethyluracil		HMDB0002144	C6H8N2O2	CN1C=CC(=O)N(C1=O)C	JSDBKAHWADVXFU-UHFFFAOYSA-N	No	-0.5	140.059	0
11583	2-HEXANONE		HMDB0005842	C6H12O	CCCCC(=O)C	QQZOPKMRPOGIEB-UHFFFAOYSA-N	No	1.4	100.089	0
53477714	Heparan sulfate			C14H23NO21S3-2	COC1C(C(C(OC1C(=O)[O-])OC2C(OC(C(C2[O-])NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O	WKPUACLQLIIVJJ-RHKLHVFKSA-M	No	-5.9	636.992	-2
5360696	dextromethorphan	"C06947;D03742"		C18H25NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC	MKXZASYAUGDDCJ-NJAFHUGGSA-N	No	3.4	271.194	0
77199	2-Ethyl-2-hydroxybutyric acid		HMDB0001975	C6H12O3	CCC(CC)(C(=O)O)O	LXVSANCQXSSLPA-UHFFFAOYSA-N	No	0.8	132.079	0
74445	Isophthalamide			C8H8N2O2	C1=CC(=CC(=C1)C(=O)N)C(=O)N	QZUPTXGVPYNUIT-UHFFFAOYSA-N	No	-0.2	164.059	0
123910	Kdel sequence			C21H37N5O9	CC(C)CC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)N	JBFQOLHAGBKPTP-NZATWWQASA-N	No	-6.3	503.259	0
42626713	oxyglucose			C6H12O7	C(C1C(C(C(C(O1)(O)O)O)O)O)O	KHHAWJABJREPLJ-SQOUGZDYSA-N	No	-3.4	196.058	0
49769437	Sifuvirtide			C201H307N59O71	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CO)N	WIOOVJJJJQAZGJ-ISHQQBGZSA-N	No	-19.5	4685.229	0
19734439	8-Hydroxy Ondansetron			C18H19N3O2	CC1=NC=CN1CC2CCC3=C(C2=O)C4=C(N3C)C(=CC=C4)O	XVDKMEPUFIAQFH-UHFFFAOYSA-N	No	1.9	309.148	0
5745207	Ralfinamide			C17H19FN2O2	CC(C(=O)N)NCC1=CC=C(C=C1)OCC2=CC=CC=C2F	BHJIBOFHEFDSAU-LBPRGKRZSA-N	No	2.2	302.143	0
5355255	Rangbatti			C20H14O10	CCC1=C(C2=C(C(=C1C(=O)C)O)C(=O)C3=C(C(=C(C=C3C2=O)O)C(=O)O)C(=O)O)O	RHAXKFFKGZJUOE-UHFFFAOYSA-N	No	3	414.059	0
5491415	LACCAIC ACID A			C26H19NO12	CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O	IHLWXZNPOVMUFQ-UHFFFAOYSA-N	No	3	537.091	0
25171633	GF 15			C23H21ClO6	CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OCC4=CC=CC=C4	LAWAOYZSUFCPKY-ZLOXQWCVSA-N	No	3.7	428.103	0
151108	L-Quebrachitol	C08257	HMDB0034221	C7H14O6	COC1C(C(C(C(C1O)O)O)O)O	DSCFFEYYQKSRSV-MBXCVVGISA-N	No	-3.2	194.079	0
11452716	Apratastat	D08859		C17H22N2O6S2	CC1(C(N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OCC#CCO)C(=O)NO)C	MAVDNGWEBZTACC-HNNXBMFYSA-N	No	0.3	414.092	0
13889713	Epimagnolin			C23H28O7	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	MFIHSKBTNZNJIK-FRMGNDQPSA-N	No	2.9	416.184	0
21722943	Epimagnolin A			C23H28O7	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	MFIHSKBTNZNJIK-ZPGKAZOCSA-N	No	2.9	416.184	0
15513	1679-64-7			C9H8O4	COC(=O)C1=CC=C(C=C1)C(=O)O	REIDAMBAPLIATC-UHFFFAOYSA-N	No	1.9	180.042	0
66844170	UNII-BBW5X7964A			C17H12Cl3N3O	CC1=C(N(N=C1C(=O)N)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Cl	BBUKVPCUOHFAQN-UHFFFAOYSA-N	No	5	379.005	0
70352	Benzyl phenyl ether			C13H12O	C1=CC=C(C=C1)COC2=CC=CC=C2	BOTNYLSAWDQNEX-UHFFFAOYSA-N	No	3.8	184.089	0
15938961	Adenosine thiamine triphosphate			C22H28N9O13P3S-2	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O	FGOYXNBJKMNPDH-SAJUPQAESA-L	No	-3.9	751.074	-2
3037745	2-mercaptohistidine			C6H9N3O2S	C1=C(NC(=S)N1)CC(C(=O)O)N	FVNKWWBXNSNIAR-UHFFFAOYSA-N	No	-3.6	187.042	0
21636080	Chiisanogenin			C30H44O5	CC(=C)C1CCC2(C1C3CC4C5C(C3(CC2)C)(CCC(C5(C(CC(=O)O4)O)C)C(=C)C)C)C(=O)O	BYCBJBLIOKGBPB-YQIBJACNSA-N	No	6.7	484.319	0
10033203	Deltorphin II	C18095		C38H54N8O10	CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	NUNBRHVOPFWRRG-RCEFDBTISA-N	No	-1.3	782.396	0
71715740	Arg-Ser-Ser-Tyr-Tyr-Ser-Leu			C39H58N10O13	CC(C)CC(C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)N	NKVHLNIWPBIVLF-XIJWKTHWSA-N	No	-6.7	874.418	0
641765	Isochaihulactone			C22H22O7	COC1=CC(=CC(=C1OC)OC)C=C2C(COC2=O)CC3=CC4=C(C=C3)OCO4	CJLVKDPRUXBTJQ-BESIOYJRSA-N	No	3.7	398.137	0
72073	Quindoxin			C8H6N2O2	C1=CC=C2C(=C1)N(C=C[N+]2=O)[O-]	CKIHZSGJPSDCNC-UHFFFAOYSA-N	No	-0.1	162.043	0
10008367	INCB3344			C29H34F3N3O6	CCOC1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O	MZEOSVPWMSEFPW-XYCDVDSTSA-N	No	3.3	577.24	0
150195	Dichlororuthenium			Cl2Ru	Cl[Ru]Cl	DHCWLIOIJZJFJE-UHFFFAOYSA-L	No	NA	171.842	0
61216	811-54-1			C2H2O4Pb	C(=O)[O-].C(=O)[O-].[Pb+2]	ZGVSCHRFRACEIO-UHFFFAOYSA-L	Yes	NA	297.972	0
78967	1,2,4-Trioxolane			C2H4O3	C1OCOO1	RZYIPLSVRHWROD-UHFFFAOYSA-N	No	-0.1	76.016	0
5388992	Vincristine sulfate			C46H58N4O14S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	AQTQHPDCURKLKT-PNYVAJAMSA-N	Yes	NA	922.367	0
6451147	Peliglitazar	D05397		C30H30N2O7	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C(C)N(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC	CUADMYMMZWFUCY-FQEVSTJZSA-N	No	5.6	530.205	0
5186	scriptaid			C18H18N2O4	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCCC(=O)NO	JTDYUFSDZATMKU-UHFFFAOYSA-N	No	2	326.127	0
45138954	SMND-309			C18H14O8	C1=CC(=C(C=C1C=C(C2=C(C=CC(=C2O)O)C=CC(=O)O)C(=O)O)O)O	OAHRXWZJURTMHG-ACIWFXKJSA-N	No	2	358.069	0
5375199	ABSCISIC ACID			C15H20O4	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	JLIDBLDQVAYHNE-LXGGSRJLSA-N	No	1.6	264.136	0
52942441	475193-31-8			C11H14N5Na3O10P2S	CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+]	DYNGCIHMNWOBSU-MSQVLRTGSA-K	Yes	NA	538.963	0
10380472	UNII-O6J463N18M			C15H19ClN4O	C1CN2CCC1C(C2)NC(=O)C3=NNC4=CC=CC=C43.Cl	CMRLNEYJEPELSM-BTQNPOSSSA-N	Yes	NA	306.125	0
126517	1,5-Anhydro-D-fructose	C06485		C6H10O5	C1C(=O)C(C(C(O1)CO)O)O	OCLOLUFOLJIQDC-HSUXUTPPSA-N	No	-1.6	162.053	0
11105966	2-chloroadipic acid			C6H9ClO4	C(CC(C(=O)O)Cl)CC(=O)O	ROAMHGQDEBUBQV-UHFFFAOYSA-N	No	0.7	180.019	0
13863	2,4,6-Triaminopyrimidine			C4H7N5	C1=C(N=C(N=C1N)N)N	JTTIOYHBNXDJOD-UHFFFAOYSA-N	No	-0.8	125.07	0
28989	6245-89-2			C11H14N2	C1=CC=C2C(=C1)C(=CN2)CCCN	OOIAXMPVZJKJHK-UHFFFAOYSA-N	No	1.9	174.116	0
21871863	silicon water			H2OSi	O.[Si]	XJKVPKYVPCWHFO-UHFFFAOYSA-N	Yes	NA	45.987	0
102481159	Val-Glu-Cys-Tyr-Gly-Pro-Asn-Arg-Pro-Gln-Phe			C58H84N16O17S	CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)N2CCCC2C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(CCC(=O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)O)N	MKKYPTUWZLUJKL-VGGCNYALSA-N	No	-6	1308.592	0
11534420	Retaspimycin	D09375		C31H45N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)C)OC)OC(=O)N)C)C)O)OC	OAKGNIRUXAZDQF-TXHRRWQRSA-N	No	3.4	587.321	0
6713	1-Anthraquinonesulfonic acid			C14H8O5S	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)O	JAJIPIAHCFBEPI-UHFFFAOYSA-N	No	2.1	288.009	0
11623994	choline succinate			C14H32N2O6	C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(CC(=O)[O-])C(=O)[O-]	ZKMDOYRDBAGOAD-UHFFFAOYSA-L	Yes	NA	324.226	0
14048296	magnesium nickel			MgNi	[Mg]=[Ni]	ATTFYOXEMHAYAX-UHFFFAOYSA-N	No	NA	81.92	0
54682566	Arzanol			C22H26O7	CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2O)C(=O)C)O)CC=C(C)C)O)O)C	ZOIAPLVBZQQHCG-UHFFFAOYSA-N	No	3.9	402.168	0
129630578	phloroglucinyl pyrone			C11H8O5	C1=COC(=O)C(=C1)C2=C(C=C(C=C2O)O)O	DUBXLBPNTMZEJN-UHFFFAOYSA-N	No	1.4	220.037	0
21123946	20,26-Dihydroxyecdysone	C16500		C27H44O8	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(CO)O)O)O)O	RRCGNPRHZQPOOT-FFBSXHGNSA-N	No	-0.6	496.304	0
131753188	7-hydroxyenterolactone		HMDB0041703	C18H18O5	C1C(C(C(=O)O1)C(C2=CC(=CC=C2)O)O)CC3=CC(=CC=C3)O	NRAPUSPCLWHFAN-CCBDSKLWSA-N	No	2.8	314.115	0
9818748	TJN-331			C19H22N2O3	CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CN=CC=C2	FEIVGIWPNTVAOB-VQHVLOKHSA-N	No	2.6	326.163	0
19394	Diapamide	D03764		C9H11ClN2O3S	CNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)NC	REQFWARMBJWJAQ-UHFFFAOYSA-N	No	0.8	262.018	0
100995470	Cyclic HPMPC			C8H11N3O5P-	C1C(OCP(=O)(O1)O)CN2C=CC(=N)N=C2[O-]	YXQUGSXUDFTPLL-UHFFFAOYSA-M	No	-1.2	260.044	-1
10108584	Coutaric acid			C13H12O8	C1=CC(=CC=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O	INYJZRKTYXTZHP-ZZXKWVIFSA-N	No	0.4	296.053	0
6918295	Vinflunine			C45H54F2N4O8	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C	NMDYYWFGPIMTKO-HBVLKOHWSA-N	No	4.4	816.391	0
11126	2-METHYLTHIOPHENE		HMDB0033118	C5H6S	CC1=CC=CS1	XQQBUAPQHNYYRS-UHFFFAOYSA-N	No	2.3	98.019	0
15225964	Dehydrotumulosic acid			C31H48O4	CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O	LADJWZMBZBVBSB-YEXRKOARSA-N	No	6.4	484.355	0
175968	CD270			C23H24O2S	CC1(CCC(C2=C1C=CC(=C2)C3=CC4=C(S3)C=C(C=C4)C(=O)O)(C)C)C	VYBLDUKQAWIMMM-UHFFFAOYSA-N	No	7.3	364.15	0
25183815	UNII-Q55T0406HK			C22H22N2O5	CC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)CO	PDUAYPFMBRYSNN-LJQANCHMSA-N	No	2.6	394.153	0
71628	Daucosterol			C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-QYDWNGEASA-N	No	7.7	576.439	0
9809656	Tomopenem	D09022		C23H35N7O6S	CC1C2C(C(=O)N2C(=C1SC3CC(N(C3)C)C(=O)N4CCC(C4)NC(=O)CN=C(N)N)C(=O)O)C(C)O	KEDAXBWZURNCHS-GPODMPQUSA-N	No	-3.7	537.237	0
16664	3-METHYLOCTANE			C9H20	CCCCCC(C)CC	SEEOMASXHIJCDV-UHFFFAOYSA-N	No	4.8	128.157	0
16663	4-ETHYLHEPTANE			C9H20	CCCC(CC)CCC	XMROPFQWHHUFFS-UHFFFAOYSA-N	No	4.8	128.157	0
26375	2,3-Dimethylheptane			C9H20	CCCCC(C)C(C)C	WBRFDUJXCLCKPX-UHFFFAOYSA-N	No	4.5	128.157	0
28022	2,2,4-TRIMETHYLHEXANE			C9H20	CCC(C)CC(C)(C)C	AFTPEBDOGXRMNQ-UHFFFAOYSA-N	No	4.4	128.157	0
14058	2,2,4,4-TETRAMETHYLPENTANE			C9H20	CC(C)(C)CC(C)(C)C	GUMULFRCHLJNDY-UHFFFAOYSA-N	No	4.2	128.157	0
5460778	2-amino-3-methylbutanoate			C5H10NO2-	CC(C)C(C(=O)[O-])N	KZSNJWFQEVHDMF-UHFFFAOYSA-M	No	-1.6	116.071	-1
23700090	Sodium sulfamate			H2NNaO3S	NS(=O)(=O)[O-].[Na+]	QDWYPRSFEZRKDK-UHFFFAOYSA-M	Yes	NA	118.965	0
162629	UNII-N5W0CEJ232			C6H11FO5	C(C(C(C(C(C=O)F)O)O)O)O	AOYNUTHNTBLRMT-KCDKBNATSA-N	No	-2.4	182.059	0
6440846	5-Nitro-2-(p-carbamoylstyryl)furan			C13H10N2O4	C1=CC(=CC=C1C=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N	HYOFJFNXVKQCTR-ZZXKWVIFSA-N	No	2.3	258.064	0
52941029	CHEMBL1270235			C20H22IN3O	C1CN(CCC1CC2=CC=C(C=C2)I)CC3=NC4=C(N3)C=C(C=C4)O	SAFXWXOHINAWTK-UHFFFAOYSA-N	No	4.4	447.081	0
11499082	TTK-567			C51H77N13O16	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)N	UVTFKOAXHXJVQU-MXBZGZJXSA-N	No	-4.2	1127.561	0
49843508	GB110			C33H48N6O5	CCC(C)C(C(=O)NCC1=CC=CC(=C1)C(=O)N2CCC(CC2)CN)NC(=O)C(CC3CCCCC3)NC(=O)C4=CC=NO4	HXLQLJFWNKMGET-KCPQSXFMSA-N	No	4.3	608.369	0
11875853	Epiboldenone			C19H26O2	CC12CCC3C(C1CCC2O)CCC4=CC(=O)C=CC34C	RSIHSRDYCUFFLA-KZYORJDKSA-N	No	3.5	286.193	0
6451993	17-epi-Nandrolone			C18H26O2	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34	NPAGDVCDWIYMMC-SHRADXDESA-N	No	2.6	274.193	0
435949	Ile-val		HMDB0028920	C11H22N2O3	CCC(C)C(C(=O)NC(C(C)C)C(=O)O)N	BCXBIONYYJCSDF-UHFFFAOYSA-N	No	-2.2	230.163	0
125416	Rti 32			C17H23NO2	CC1=CC=C(C=C1)C2CC3CCC(C2C(=O)OC)N3C	MMKZDDDDODERSJ-JJXSEGSLSA-N	No	3	273.173	0
87738	18643-08-8			C20H43ClSi	CCCCCCCCCCCCCCCCCC[Si](C)(C)Cl	GZGREZWGCWVAEE-UHFFFAOYSA-N	No	NA	346.282	0
54718618	TECARFARIN	D09676		C21H14F6O5	CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O	QFLNTQDOVCLQKW-UHFFFAOYSA-N	No	5.5	460.075	0
44201125	Tecarfarin sodium	D09677		C21H13F6NaO5	CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)[O-].[Na+]	DTAROZQXDYVCQR-UHFFFAOYSA-M	Yes	NA	482.056	0
11417567	Carmegliptin	D08631		C20H28FN3O3	COC1=C(C=C2C3CC(C(CN3CCC2=C1)N4CC(CC4=O)CF)N)OC	GUYMHFIHHOEFOA-ZCPGHIKRSA-N	No	0.9	377.211	0
10461865	Plactin A			C32H52N8O6	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)CCCN=C(N)N)CC2=CC=C(C=C2)O	SOOXNNCNHJEQMQ-ICQYFBQLSA-N	No	2.4	644.401	0
6709746	CHEMBL42639			C20H20O6	COC1=C(C=CC(=C1)C2=C(C3=CC(=CC(=C3O2)OC)CCCO)C=O)O	PHJUPBDWRVMJQA-UHFFFAOYSA-N	No	3	356.126	0
65269	aristeromycin			C11H15N5O3	C1C(C(C(C1N2C=NC3=C2N=CN=C3N)O)O)CO	UGRNVLGKAGREKS-GCXDCGAKSA-N	No	-0.5	265.117	0
9801640	Piclozotan			C23H24ClN3O2	C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl	URMTUEWUIGOJBW-UHFFFAOYSA-N	No	3.6	409.156	0
101196224	N-Nitrosofenfluramine			C12H15F3N2O	CCN(C(C)CC1=CC(=CC=C1)C(F)(F)F)N=O	JVGWNJLSTCQSCZ-UHFFFAOYSA-N	No	3.8	260.114	0
9831783	Carbidopa mixture with Entacapone and Levodopa			C33H40N6O13	CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1CC(C(=O)O)N)O)O	OTVUCEMFRGJEMR-FTXVUGNJSA-N	Yes	NA	728.265	0
11957457	Androstane-3alpha,17beta-diol			C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-JBDJBKRMSA-N	No	4.2	292.24	0
129668653	threohydroxyaspartate			C4H7NO11	C(=O)(C(C(C(=O)OO)(O)O)(N(O)O)O)OO	AJPYVITZKMGJKX-UHFFFAOYSA-N	No	-4	245.002	0
9903786	TPCA-1			C12H10FN3O2S	C1=CC(=CC=C1C2=CC(=C(S2)NC(=O)N)C(=O)N)F	SAYGKHKXGCPTLX-UHFFFAOYSA-N	No	1.7	279.048	0
129644452	sodium iron edetate			C10H15FeN2NaO8	C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)O.[Na+].[Fe]	KWDVOSKBHNYJOX-UHFFFAOYSA-M	Yes	NA	370.008	0
3081927	Pactimibe			C25H40N2O3	CCCCCCCCN1CCC2=C(C(=C(C(=C21)NC(=O)C(C)(C)C)C)CC(=O)O)C	TXIIZHHIOHVWJD-UHFFFAOYSA-N	No	6.3	416.304	0
25014975	CHEMBL505460			C19H17ClN2O2	CCOC(=O)C1=C(N(N=C1C2=CC=CC=C2Cl)C3=CC=CC=C3)C	IMGOFCSLEOVDKD-UHFFFAOYSA-N	No	4.8	340.098	0
9823887	rosavin			C20H28O10	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=CC3=CC=CC=C3)O)O)O)O)O)O	RINHYCZCUGCZAJ-IPXOVKFZSA-N	No	-2	428.168	0
46926364	G-573			C17H14F2IN3O4	CC(CONC(=O)C1=C(C2=CN=CC(=C2O1)F)NC3=C(C=C(C=C3)I)F)O	ZEZHPEIEEFTILY-QMMMGPOBSA-N	No	3.6	489	0
56841714	ChlVPP protocol			C93H122Cl2N8O18	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC(C)NC(=O)C1=CC=C(C=C1)CNNC.CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O.C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	JCYRRZITSZDHKN-WODMUGMNSA-N	Yes	NA	1709.829	0
71750812	864551-34-8			C16H13F17O7	C(COC1C(C(C(C(O1)C(=O)O)O)O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	UZMXIMHOMUBIEV-UQGZVRACSA-N	No	4.4	640.039	0
4421862	zirconium isopropoxide			C12H32O4Zr	CC(C)O.CC(C)O.CC(C)O.CC(C)O.[Zr]	BCWYYHBWCZYDNB-UHFFFAOYSA-N	Yes	NA	330.135	0
10071008	6'-Epipravastatin			C23H36O7	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O	TUZYXOIXSAXUGO-PZSHMICQSA-N	No	1.6	424.246	0
5469634	111047-30-4		HMDB0038522	C24H38O3	CCCCCCC=CCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	MBYNDKVOZOAOIS-FPLPWBNLSA-N	No	9.6	374.282	0
10997884	2-Allyl-4,5-dimethoxyphenol			C11H14O3	COC1=C(C=C(C(=C1)CC=C)O)OC	IHAVVJBEVFMSES-UHFFFAOYSA-N	No	2.6	194.094	0
198104	1'-Hydroxymethyleugenol			C11H14O3	COC1=C(C=C(C=C1)C(C=C)O)OC	DFQDENBMPURIHD-UHFFFAOYSA-N	No	1.5	194.094	0
5387770	3,4-dimethoxycinnamyl alcohol			C11H14O3	COC1=C(C=C(C=C1)C=CCO)OC	OYICGYUCCHVYRR-ONEGZZNKSA-N	No	1.3	194.094	0
10957425	Amygdalactone			C15H20O6	CC1=CC(=O)OC2(CC(CC(C2(C=C1)O)(C)C(=O)O)O)C	QWZLQURLJIKCMW-ZCMVVSCJSA-N	No	0.7	296.126	0
44178764	dihydrocinnacasside			C15H20O8	C1=CC=C(C(=C1)CCC(=O)OC2C(C(C(C(O2)CO)O)O)O)O	JKAYPNQEJVZOMU-LFHLZQBKSA-N	No	-0.5	328.116	0
6438993	Carbocyanine dye diic12(3)			C47H73ClN2O4	CCCCCCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O	MPVFAUXPXHGRPQ-UHFFFAOYSA-M	Yes	NA	764.526	0
135905414	S-PAC-1			C23H29N5O4S	C=CCC1=CC=CC(=C1O)C=NNC(=O)CN2CCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)N	YVADNIWEULZYRQ-MFKUBSTISA-N	No	1.8	471.194	0
6669	MUSK KETONE		HMDB0031865	C14H18N2O5	CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C	WXCMHFPAUCOJIG-UHFFFAOYSA-N	No	3.7	294.122	0
61585	CELESTOLIDE		HMDB0031867	C17H24O	CC(=O)C1=CC(=CC2=C1CCC2(C)C)C(C)(C)C	IKTHMQYJOWTSJO-UHFFFAOYSA-N	No	5	244.183	0
91696	Traseolide			C18H26O	CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C	IMRYETFJNLKUHK-UHFFFAOYSA-N	No	5.1	258.198	0
47167	Phantolide			C17H24O	CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C	VDBHOHJWUDKDRW-UHFFFAOYSA-N	No	4.8	244.183	0
69257272	n-ethoxybenzylimidazole			C12H14N2O	CCON1C=CN=C1CC2=CC=CC=C2	QQXLSKDNWDGVLG-UHFFFAOYSA-N	No	2.7	202.111	0
13879500	2-hydroxyvalerate			C5H9O3-	CCCC(C(=O)[O-])O	JRHWHSJDIILJAT-UHFFFAOYSA-M	No	1.1	117.055	-1
191297	137 L			C29H32O17	COC(=O)C1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC4=C(C3=O)C=CC(=C4)O)C5=CC=C(C=C5)O)C(=O)OC)O)O)O)O)O	SKBZNXKLCZMNSK-UHFFFAOYSA-N	No	-0.4	652.164	0
136051299	N7-(2-Carbamoyl-2-hydroxyethyl)guanine			C8H10N6O3	C1=NC2=C(N1CC(C(=O)N)O)C(=O)NC(=N2)N	JYHHZNJOFXOGSQ-UHFFFAOYSA-N	No	-2.9	238.081	0
15137997	Glucoevatromonoside			C35H54O12	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O	BKLVUVLBSZAKIF-DQEYRRRMSA-N	No	0.9	666.362	0
2724192	Zinc acetate dihydrate	D06408		C4H10O6Zn	CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2]	BEAZKUGSCHFXIQ-UHFFFAOYSA-L	Yes	NA	217.977	0
8497	3-NITROBENZOIC ACID			C7H5NO4	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O	AFPHTEQTJZKQAQ-UHFFFAOYSA-N	No	1.8	167.022	0
129728560	lauramide myristamide			C26H54N2O2	CCCCCCCCCCCCCC(=O)N.CCCCCCCCCCCC(=O)N	XHMIJECDUGDLQC-UHFFFAOYSA-N	Yes	NA	426.419	0
69492	Tetradecanamide			C14H29NO	CCCCCCCCCCCCCC(=O)N	QEALYLRSRQDCRA-UHFFFAOYSA-N	No	4.6	227.225	0
21123652	GELSENICINE			C19H22N2O3	CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC	BIGABVPVCRHEES-NWPJSNQLSA-N	No	1.3	326.163	0
56848893	clopidogrel thiolactone		HMDB0013929	C16H16ClNO3S	COC(=O)C(C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2	JBSAZVIMJUOBNB-WUJWULDRSA-N	No	2.6	337.054	0
593578	2-Phenylpyrimidine			C10H8N2	C1=CC=C(C=C1)C2=NC=CC=N2	OXPDQFOKSZYEMJ-UHFFFAOYSA-N	No	2.2	156.069	0
437168	2-(methylamino)-2-phenylcyclohexan-1-one			C13H17NO	CNC1(CCCCC1=O)C2=CC=CC=C2	ZAGBSZSITDFFAF-UHFFFAOYSA-N	No	1.6	203.131	0
2778306	277756-46-4			C5H5F3O2	C1CC1(C(=O)O)C(F)(F)F	SKCBKBCACWDALV-UHFFFAOYSA-N	No	1.2	154.024	0
439283	14289-34-0	C00666	HMDB0001370	C7H14N2O4	C(CC(C(=O)O)N)CC(C(=O)O)N	GMKMEZVLHJARHF-WHFBIAKZSA-N	No	-5.9	190.095	0
10378	500-72-1			C8H7NO3	C1=CC=C(C=C1)NC(=O)C(=O)O	PQJZHMCWDKOPQG-UHFFFAOYSA-N	No	0.8	165.043	0
31230	4'-Aminoacetanilide			C8H10N2O	CC(=O)NC1=CC=C(C=C1)N	CHMBIJAOCISYEW-UHFFFAOYSA-N	No	0.1	150.079	0
7359	2-Ethylbutanal		HMDB0031220	C6H12O	CCC(CC)C=O	UNNGUFMVYQJGTD-UHFFFAOYSA-N	No	1.5	100.089	0
122412735	PQR620			C21H25F2N7O2	C1CC2COCC1N2C3=NC(=NC(=N3)C4=CN=C(C=C4C(F)F)N)N5C6CCC5COC6	UGDKPWVVBKHRDK-KPWCQOOUSA-N	No	2.2	445.204	0
10255554	PM-11			C24H28N2O8S	CCCCOC(=O)COC1=C(C=C(C=C1)C(=O)CNC(=O)C2=CC3=C(S2)CCNC3)OCC(=O)O	CQFJXVNAPXMXAD-UHFFFAOYSA-N	No	0.5	504.157	0
2734988	Cholesterol Propionate			C30H50O2	CCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	CCORPVHYPHHRKB-NXUCFJMCSA-N	No	9.6	442.381	0
70697686	UNII-ZMX54372EH			C34H32BF3N6O3	[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)N4CCN(CC4)C(=O)C5=C(C=CC(=C5)CC6=NNC(=O)C7=CC=CC=C76)F)C)C)(F)F	IGUTVNUEFKPBGK-UHFFFAOYSA-N	No	NA	640.258	0
9859122	3-Morpholinosydnonimine hydrochloride			C6H11ClN4O2	C1COCCN1[N+]2=CC(=N)O[N-]2.Cl	NCGICGYLBXGBGN-UHFFFAOYSA-N	Yes	NA	206.057	0
28978	Of-2437			C24H31ClN2O3	CC[NH+](CC)CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC)C3=CC=C(C=C3)C)C.[Cl-]	HQFAYMFMKZDOGI-UHFFFAOYSA-N	Yes	NA	430.202	0
160071	Ferrocene carbamate			C19H19FeN2O2+	CN=C([O-])OC1=CC=C(C=C1)NC=C2C=CC=C2.C1C=CC=C1.[Fe+2]	MLMKQZKMAXWPMM-UHFFFAOYSA-M	Yes	NA	363.08	1
61242	Phenyl acrylate			C9H8O2	C=CC(=O)OC1=CC=CC=C1	WRAQQYDMVSCOTE-UHFFFAOYSA-N	No	2.1	148.052	0
126961379	UNII-AD4J2O47FQ			C152H222N38O50	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC7=CNC=N7)N	RZRMFQMNPDPAIX-AJTOSFMRSA-N	No	-15.9	3380.603	0
46877881	MK-10			C41H55N11O7	C1CCNC(=O)CCC(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C1)C(=O)N)CC3=CNC4=CC=CC=C43)CCCN=C(N)N)CC5=CC=CC=C5	RSZGGZUMSYSTES-HJCKZFGESA-N	No	-0.1	813.429	0
101042548	Oleoside			C16H22O11	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O	PNMNSRMFRJNZFD-IPEIANHJSA-N	No	-2.3	390.116	0
10692563	60539-23-3			C17H24O11	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)O	XSCVKBFEPYGZSL-JYVCFIOWSA-N	No	-2	404.132	0
24121278	oleoside 11-methyl ester			C17H24O11	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)O	XSCVKBFEPYGZSL-NBLOLSIESA-N	No	-2	404.132	0
638125	(E)-3-Bromoacrylic Acid			C3H3BrO2	C(=CBr)C(=O)O	POAWTYXNXPEWCO-OWOJBTEDSA-N	No	0.7	149.932	0
11002377	5,7-Dihydroxy-3',4'-dimethoxy-6,8-dimethylflavone			C19H18O6	CC1=C(C2=C(C(=C1O)C)OC(=CC2=O)C3=CC(=C(C=C3)OC)OC)O	UIFRXEHXPRFGTF-UHFFFAOYSA-N	No	3.7	342.11	0
44259651	5,7-Dihydroxy-3-methoxy-4'-prenyloxyflavone			C21H20O6	CC(=CCOC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)C	GAHPANFILVQETL-UHFFFAOYSA-N	No	4.7	368.126	0
44258353	Apigenin 7-methyl ether 5-glucoside			C22H22O10	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O	QLZMOQILAYMPIF-BLQBXXAQSA-N	No	0.6	446.121	0
49769056	D-Glucoside			C39H63NO10	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CN(C6C(C(C(C(O6)CO)O)O)O)OC)C)C(=O)O	KRCLQJBBBGFWTC-OMCNKCBHSA-N	No	4.5	705.445	0
263034	Difurfuryl ether		HMDB0033248	C10H10O3	C1=COC(=C1)COCC2=CC=CO2	YEQMNLGBLPBBNI-UHFFFAOYSA-N	No	1.3	178.063	0
42608142	Emmotin A			C16H22O4	CC1=C2CC(C(C(=O)C2=C(C=C1)COC)O)C(C)(C)O	GRTATZFIZSZURL-GXTWGEPZSA-N	No	1.9	278.152	0
101926786	galactopinitol B		HMDB0035321	C13H24O11	COC1C(C(C(C(C1O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O	WFSVEMFCPALUBB-DVLBVPSGSA-N	No	-4.8	356.132	0
24860535	N-Hexanoyl-L-Homoserine			C10H19NO4	CCCCCC(=O)NC(CCO)C(=O)O	BJLILZXVIKTHKQ-QMMMGPOBSA-N	No	0.8	217.131	0
10058590	N-hexanoyl-L-Homoserine lactone	C21197		C10H17NO3	CCCCCC(=O)NC1CCOC1=O	ZJFKKPDLNLCPNP-QMMMGPOBSA-N	No	1.5	199.121	0
5316782	Phellodensin D			C20H20O6	CC(C)(C1CC2=C3C(=C(C=C2O1)O)C(=O)CC(O3)C4=CC=C(C=C4)O)O	ZBVQSGGQLPHKKZ-MYJWUSKBSA-N	No	2.8	356.126	0
5326317	Phlorisobutyrophenone	C07351		C10H12O4	CC(C)C(=O)C1=C(C=C(C=C1O)O)O	BNEBXEZRBLYBCZ-UHFFFAOYSA-N	No	2.1	196.074	0
442150	Samidin	C09310		C21H22O7	CC(=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C	FNVCLGWRMXTDSM-WOJBJXKFSA-N	No	3.4	386.137	0
5312952	Crotonic acid, 2-bromo-			C4H5BrO2	CC=C(C(=O)O)Br	YKIKDQYYTAOTPL-IHWYPQMZSA-N	No	1.5	163.947	0
12649	gamma-Thujaplicin	C09905		C10H12O2	CC(C)C1=CC=C(C(=O)C=C1)O	WKEWHSLZDDZONF-UHFFFAOYSA-N	No	1.9	164.084	0
10404353	prudomestin		HMDB0030811	C17H14O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O	HLSIOUXODPWHFI-UHFFFAOYSA-N	No	2.8	330.074	0
5281700	Tambulin	C10189		C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O	KAPZSMYEZDLAFB-UHFFFAOYSA-N	No	3.1	344.09	0
5320287	Ombuin			C17H14O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O	BWORNNDZQGOKBY-UHFFFAOYSA-N	No	2.2	330.074	0
71515466	Velcalcetide Hydrochloride	D10677		C38H74ClN21O10S2	CC(C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CSSCC(C(=O)O)N)NC(=O)C.Cl	KHQMSZGKHGQUHG-WZDHWKSBSA-N	Yes	NA	1083.506	0
137332	Ha 118			C15H21NO2	CCN1CCCC2C1CCC3=C(C=C(C=C23)O)O	SPRTWGPZKJDLPD-FZMZJTMJSA-N	No	2.6	247.157	0
101507	2'-Deoxy-2'-fluorocytidine			C9H12FN3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)F	NVZFZMCNALTPBY-XVFCMESISA-N	No	-1.1	245.081	0
16155603	UNII-6227JFW01C			C84H120F3N21O36S3	CC(C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CSCNC(=O)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CSCNC(=O)C)C(=O)NC(C(C)O)C(=O)NC(CSCNC(=O)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)O)N)O.C(=O)(C(F)(F)F)O	PNJSAKBBGRRTHL-RBUYSXEJSA-N	Yes	NA	2151.732	0
130816	Leucyl-aspartyl-valine			C15H27N3O6	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)O)N	QCSFMCFHVGTLFF-NHCYSSNCSA-N	No	-3.9	345.19	0
5316647	MLS000736925			C25H24O12	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	IYXQRCXQQWUFQV-FCXRPNKRSA-N	No	1.5	516.127	0
6452783	Homai			C18H26N6O6S4	CN(C)C(=O)SSC(=O)N(C)C.COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC	WQLUOXFADPZIRD-UHFFFAOYSA-N	Yes	NA	550.08	0
193318	Mercaptopropionylhydrazide			C3H8N2OS	C(CS)C(=O)NN	ODRSRVOISOPFMY-UHFFFAOYSA-N	No	0	120.036	0
135442953	Alizarin Yellow GG			C13H8N3NaO5	C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)[O-])C(=O)O.[Na+]	ZHFPEICFUVWJIS-UHFFFAOYSA-M	Yes	NA	309.036	0
44595079	Cerdulatinib			C20H27N7O3S	CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N	BGLPECHZZQDNCD-UHFFFAOYSA-N	No	1.9	445.19	0
16225380	HDAC-IN-4			C24H29N5O	CC1=NN(C=C1CN2CCC(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)C	JHDZMASHNBKTPS-UHFFFAOYSA-N	No	2.9	403.237	0
101839241	ONO AE3-208			C27H23NO3	CC1=C(C2=CC=CC=C2C=C1)CC(=O)NC3=CC=CC=C3CC4=CC=CC=C4C(=O)O	YLZDHWNWNBGNTM-UHFFFAOYSA-N	No	5.8	409.168	0
21624949	thiazole-5-carbonitrile			C4H2N2S	C1=C(SC=N1)C#N	XWXPRCDFFCVMNT-UHFFFAOYSA-N	No	1	109.994	0
129663267	octanal nonanal			C17H34O2	CCCCCCCCC=O.CCCCCCCC=O	BNYKIPAPEOXNPN-UHFFFAOYSA-N	Yes	NA	270.256	0
19913541	4-[(3-aminopropyl)amino]butanal		HMDB0012135	C7H16N2O	C(CC=O)CNCCCN	JNZUMEMWAPJNLC-UHFFFAOYSA-N	No	-1	144.126	0
18683950	2-aminoacetylfluorine			C2H4FNO	C(C(=O)F)N	SQRVIASYMYTAPM-UHFFFAOYSA-N	No	-0.7	77.028	0
15592799	Lutonarin		HMDB0033824	C27H30O16	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O	OQKYVRDRDIXQMK-UHFFFAOYSA-N	No	-2	610.153	0
10381847	Anwulignan			C20H24O4	CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)O)OC	QDDILOVMGWUNGD-KGLIPLIRSA-N	No	5.2	328.167	0
10921447	6-phosphonohexanoic Acid			C6H13O5P	C(CCC(=O)O)CCP(=O)(O)O	SYFTUNQVCGSBOV-UHFFFAOYSA-N	No	-1	196.05	0
53481687	9,12-Hexadecadienoylcarnitine		HMDB0013334	C23H41NO4	CCCC=CCC=CCCCCCCCC(=O)OC(CCC(=O)[O-])[N+](C)(C)C	AHZCIODFJPNPKS-XBDLETADSA-N	No	6.5	395.304	0
114682	Arabinofuranosylcytosine			C9H13N3O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	UHDGCWIWMRVCDJ-STUHELBRSA-N	No	-2.1	243.086	0
92884	Cobaltocene			C10H10Co	[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Co+2]	ILZSSCVGGYJLOG-UHFFFAOYSA-N	Yes	NA	189.011	0
102350789	Mogroside IIIe			C48H82O19	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C	QATISCJMIITVAB-CNEPTXDISA-N	No	0.6	962.545	0
34697	ISODECYL DIPHENYL PHOSPHATE			C22H31O4P	CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2	RYUJRXVZSJCHDZ-UHFFFAOYSA-N	No	7.4	390.196	0
60162674	l-lysine sulfate			C6H16N2O6S	C(CCN)CC(C(=O)O)N.OS(=O)(=O)O	VJDRZAPMMKFJEA-JEDNCBNOSA-N	Yes	NA	244.073	0
1825	5-HYDROXYDECANOIC ACID		HMDB0040329	C10H20O3	CCCCCC(CCCC(=O)O)O	LMHJFKYQYDSOQO-UHFFFAOYSA-N	No	2.2	188.141	0
23673676	71119-23-8			C6H12NNaO4S	C1COCCN1CCS(=O)(=O)[O-].[Na+]	IRHWMYKYLWNHTL-UHFFFAOYSA-M	Yes	NA	217.038	0
69632	2-Bromoacetamide			C2H4BrNO	C(C(=O)N)Br	JUIKUQOUMZUFQT-UHFFFAOYSA-N	No	-0.5	136.948	0
92529	4-Aminophthalonitrile			C8H5N3	C1=CC(=C(C=C1N)C#N)C#N	RRCAJFYQXKPXOJ-UHFFFAOYSA-N	No	0.7	143.048	0
136070	1,5-Naphthyridine			C8H6N2	C1=CC2=C(C=CC=N2)N=C1	VMLKTERJLVWEJJ-UHFFFAOYSA-N	No	1.3	130.053	0
134817858	1-methylpyrogallol-O-sulphate			C7H10O6S	CC1(C=CC=C(C1O)O)OS(=O)(=O)O	NXSQWHWIIUWONG-UHFFFAOYSA-N	No	-0.9	222.02	0
22200891	HJC0350			C15H19NO2S	CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C=C(C=C2C)C)C	AFZWZVLPIMHLSE-UHFFFAOYSA-N	No	3.7	277.114	0
398407	1,4-diazabicyclo[3.2.2]nonane			C7H14N2	C1CN2CCC1NCC2	XJKNACDCUAFDHD-UHFFFAOYSA-N	No	0.2	126.116	0
13873476	(25s)-26-hydroxycholesterol			C27H46O2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO	FYHRJWMENCALJY-VICXTREFSA-N	No	7.1	402.35	0
66558664	Tazemetostat			C34H44N4O4	CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5	NSQSAUGJQHDYNO-UHFFFAOYSA-N	No	4.2	572.336	0
5712057	virodhamine		HMDB0013655	C22H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCN	DLHLOYYQQGSXCC-DOFZRALJSA-N	No	5.7	347.282	0
22066310	water propylene			C3H8O	CC=C.O	ALDITMKAAPLVJK-UHFFFAOYSA-N	Yes	NA	60.058	0
87260209	caproic acid caprylic acid			C14H28O4	CCCCCCCC(=O)O.CCCCCC(=O)O	NDTKJPJWXDRYIY-UHFFFAOYSA-N	Yes	NA	260.199	0
87118001	morpholine dithiocarbamate			C5H12N2OS2	C1COCCN1.C(=S)(N)S	YVYCKLWIFBSFID-UHFFFAOYSA-N	Yes	NA	180.039	0
25164054	BOBO-1			C41H54I4N6S2	CN1C2=CC=CC=C2SC1=CC3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)C=C5N(C6=CC=CC=C6S5)C.[I-].[I-].[I-].[I-]	TYBKADJAOBUHAD-UHFFFAOYSA-J	Yes	NA	1202.003	0
23529194	Spiropiperidine			C32H39N5O2	C1CN2CCC1C(C2)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N5CCC6(CCC7=CC=CC=C76)CC5	JUXAVSAMVBLDKO-UHFFFAOYSA-N	No	4.5	525.31	0
137553163	SPP1			C24H34N4O3	CC1=CC(=CC=C1)N2CN(C(=O)C23CCN(CC3)C4CCN(CC4)C(=O)OC5CC5)C	ZZZVRFJGTJAHFM-UHFFFAOYSA-N	No	3.2	426.263	0
5362876	Isogeraniol			C10H18O	CC(=CCC=C(C)CCO)C	DTHIOPUFUOMHAY-POHAHGRESA-N	No	3.1	154.136	0
426233	dihydropyridazine			C4H6N2	C1=CNNC=C1	BKWQKVJYXODDAC-UHFFFAOYSA-N	No	1.2	82.053	0
133520	1H-Imidazole-2-carboxamide			C4H5N3O	C1=CN=C(N1)C(=O)N	NMIZONYLXCOHEF-UHFFFAOYSA-N	No	-0.7	111.043	0
2161	amlexanox	D01828	HMDB0015160	C16H14N2O4	CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N	SGRYPYWGNKJSDL-UHFFFAOYSA-N	No	3.1	298.095	0
5270646	library 16			C30H28FN5O2	CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC=CC=C3F)N(CCC4=CC=CC=C4)CC5=CC=CC=C5	XWVFVITVPYKIMH-UHFFFAOYSA-N	No	6.4	509.223	0
185526	Bersaldegenin			C24H32O7	CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(C(CC(C5)O)O)C=O)O	MKAUNYDBGFVIHW-ZYBWNTRQSA-N	No	0.2	432.215	0
10789705	CHEMBL2417913			C21H22O11	C1=CC(=CC=C1CC2(C(=O)C3=C(C=C(C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	KJIWCKSQHHNTTL-CTAUWVKESA-N	No	-0.2	450.116	0
57329455	N-Lactoyl-Leucine		HMDB0062176	C9H17NO4	CC(C)CC(C(=O)O)NC(=O)C(C)O	BUMIGZVUJKNXCO-BQBZGAKWSA-N	No	-0.5	203.116	0
61158071	HPV dipeptide		HMDB0028876	C10H18N2O4	CC(C)C(C(=O)O)NC(=O)C1CC(CN1)O	OBSIPTVJSOCDLZ-UHFFFAOYSA-N	No	-3.9	230.127	0
15003842	Valine betaine			C8H18NO2+	CC(C)C(C(=O)O)[N+](C)(C)C	REWYJJRDEOKNBQ-ZETCQYMHSA-O	No	1.2	160.134	1
2724933	140681-55-6			C7H14B2ClF9N2	[B-](F)(F)(F)F.[B-](F)(F)(F)F.C1C[N+]2(CC[N+]1(CC2)CCl)F	TXRPHPUGYLSHCX-UHFFFAOYSA-N	Yes	NA	354.089	0
170320	Elacridar hydrochloride	D03968		C34H34ClN3O5	COC1=CC=CC2=C1NC3=C(C2=O)C=CC=C3C(=O)NC4=CC=C(C=C4)CCN5CCC6=CC(=C(C=C6C5)OC)OC.Cl	IQOJZZHRYSSFJM-UHFFFAOYSA-N	Yes	NA	599.219	0
86290013	2-hydroxyacetaminophen sulfate		HMDB0062547	C8H9NO6S	CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)O)O	HRLQZTOIKWEZBN-UHFFFAOYSA-N	No	-0.2	247.015	0
121596203	2-methoxyacetaminophen glucuronide		HMDB0240215	C15H19NO9	CC(=O)NC1=C(C=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC	GDCCQRYSPGZVPX-DKBOKBLXSA-N	No	-0.8	357.106	0
11068834	Octahydrocurcumin			C21H28O6	COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O)O	OELMAFBLFOKZJD-UHFFFAOYSA-N	No	3.2	376.189	0
514814	5-(2-Chloroethyl)-2'-deoxyuridine			C11H15ClN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)CCCl)CO)O	UUSHUCRHZYSZKI-DJLDLDEBSA-N	No	-0.7	290.067	0
13917079	gamma-retinal			C20H28O	CC(=CCCC(=CC=CC(=CC=CC(=CC=O)C)C)C)C	LQAJUQDHCUNJJY-OVWFGJEDSA-N	No	6.8	284.214	0
134820096	apo-13-lycopenone			C18H26O	CC(=CCCC(=CC=CC(=CC=CC(=O)C)C)C)C	WLMRDJQKYYVAJT-RTKOAZCFSA-N	No	5.8	258.198	0
20055192	(all-E)-6'-Apo-y-caroten-6'-al		HMDB0040118	C32H42O	CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=O)C)C)C)C	ZXEPHOYZDSLBJV-CQOAVJQGSA-N	No	11.3	442.324	0
23703990	SALINOMYCIN SODIUM			C42H69NaO11	CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)[O-].[Na+]	YPZYGIQXBGHDBH-UZHRAPRISA-M	Yes	NA	772.474	0
122365946	N-(2-Hydroxyphenyl)-2-propylpentanamide			C14H21NO2	CCCC(CCC)C(=O)NC1=CC=CC=C1O	GPXMBIJLAKLRAN-UHFFFAOYSA-N	No	3.6	235.157	0
151407	galactose-6-sulfate			C6H12O9S	C(C(C(C(C(C=O)O)O)O)O)OS(=O)(=O)O	BCUVLMCXSDWQQC-KCDKBNATSA-N	No	-3.8	260.02	0
9862936	Afobazole hydrochloride			C15H22ClN3O2S	CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3.Cl	MYSRFAUFQZYTOV-UHFFFAOYSA-N	Yes	NA	343.112	0
287064	Methyl 3,4-dihydroxybenzoate			C8H8O4	COC(=O)C1=CC(=C(C=C1)O)O	CUFLZUDASVUNOE-UHFFFAOYSA-N	No	1.5	168.042	0
75253538	Chinfloxacin			C21H22F3N3O4	C1CC2CN(CC2NC1)C3=C(C=C4C(=C3OC(F)F)N(C=C(C4=O)C(=O)O)C5CC5)F	KNLARSZRTBDTIA-UHFFFAOYSA-N	No	1.6	437.156	0
23168	gamma-Homocholine chloride			C6H16ClNO	C[N+](C)(C)CCCO.[Cl-]	VFKZECOCJCGZQK-UHFFFAOYSA-M	Yes	NA	153.092	0
6437070	FORMOTEROL FUMARATE			C23H28N2O8	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O	ZDUPYZMAPCZGJO-DZTPFQSQSA-N	Yes	NA	460.185	0
12082365	Dihydroxybergamottin			C21H24O6	CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC(C(C)(C)O)O	IXZUPBUEKFXTSD-INMULRNOSA-N	No	3.4	372.157	0
21595398	UNII-VUG0EQK700			C24H32N2O	CCCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3	VCCPXHWAJYWQMR-UHFFFAOYSA-N	No	4.9	364.251	0
9868551	PEAQX			C17H17BrN3O5P	CC(C1=CC=C(C=C1)Br)NC(C2=C3C(=CC=C2)NC(=O)C(=O)N3)P(=O)(O)O	XXZGNAZRWCBSBK-WFVOFKTRSA-N	No	-1.6	453.009	0
14767871	C16 Sphingosine			C16H33NO2	CCCCCCCCCCCC=CC(C(CO)N)O	BTUSGZZCQZACPT-YYZTVXDQSA-N	No	4.2	271.251	0
16681706	TELMISARTAN GLUCURONIDE			C39H38N4O8	CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C6=NC7=CC=CC=C7N6C)C	RCOBUBSULFIXAR-QQPFWGBFSA-N	No	5.4	690.269	0
97914	6953-60-2			C6H6O4S	CC(=O)SC1CC(=O)OC1=O	AHTFMWCHTGEJHA-UHFFFAOYSA-N	No	0.1	173.999	0
129724415	epoxy arachidonic acid			C40H60O4	CCCCCC=CCC=CCC=CCC=CCCC(C(=O)C(=O)CCC=CCC=CCC=CCC=CCCCCC)C(=O)O	KQLHVSIEZYRQCO-XCHUKFSYSA-N	No	12	604.449	0
16760563	MCYST-LF			C52H71N7O12	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CC=CC=C2)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C	FEVBMCJUKWWWBT-QVWKUIOOSA-N	No	5.1	985.516	0
82095	7-Bromo-5-chloroquinolin-8-ol			C9H5BrClNO	C1=CC2=C(C(=C(C=C2Cl)Br)O)N=C1	ADJQQSUBKRASQN-UHFFFAOYSA-N	No	3.6	256.924	0
56841665	CAV protocol			C80H100Cl2N7O23P	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.C1CNP(=O)(OC1)N(CCCl)CCCl	HCOCROHBCJWGIH-GPENDAJRSA-N	Yes	NA	1627.599	0
152972	Tetracosatetraenoic acid			C24H40O2	CCCCCCCCCCCCCCCC=CC=CC=CC=CC(=O)O	RZHACVKGHNMWOP-UHFFFAOYSA-N	No	10	360.303	0
129637604	dihydrodeoxycorticosterone			C21H34O3	CC12CCCCC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O	KIBGPHMUUZFHAA-RMTJVKMWSA-N	No	4.6	334.251	0
86597321	Palladiumcation			H2Pd	[HH].[Pd]	INMKNJLKFSFYSO-UHFFFAOYSA-N	Yes	NA	107.919	0
16398499	Pseudojervine			C33H49NO8	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)OC7C(C(C(C(O7)CO)O)O)O)C)NC1	HYDDDNUKNMMWBD-VPLHBGEQSA-N	No	1.3	587.346	0
23616879	VERATROSINE			C33H49NO7	CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)OC6C(C(C(C(O6)CO)O)O)O)C)O	WXQHVBNTINGJJR-NIFRNHPISA-N	No	2.7	571.351	0
35772	Veratroylzygadenine			C36H51NO10	CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC7C5(CCC(C7(O6)O)OC(=O)C8=CC(=C(C=C8)OC)OC)C)(C)O	LQZYJVWXEFXUJG-IWIHHSMWSA-N	No	2.1	657.351	0
68038084	ethylmethylhydroxypyridine			C8H11NO	CCC1=C(C(=O)NC=C1)C	FGLDCGQYLSYYMO-UHFFFAOYSA-N	No	0.9	137.084	0
129761399	ethylmethylhydroxypyridine succinate			C12H13NO5	CCCC1=C2C(=CNC1=O)OC(=O)CCC(=O)O2	OJMOGMOGAUXACC-UHFFFAOYSA-N	No	0.1	251.079	0
384650	Finasteride Impurity			C23H36N2O2	CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=O)N4)C	IHYQEUFHHYXVFL-FIIPNDBVSA-N	No	3.9	372.278	0
23404	3-Thiopheneacetic acid			C6H6O2S	C1=CSC=C1CC(=O)O	RCNOGGGBSSVMAS-UHFFFAOYSA-N	No	1.1	142.009	0
11755725	115532-50-8			C25H25ClN2O7	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)OC.[O-]Cl(=O)(=O)=O	PFYWPQMAWCYNGW-UHFFFAOYSA-M	Yes	NA	500.135	0
6437082	Dinophysistoxin 2		HMDB0038517	C44H68O13	CC1CCCOC12CCCC(O2)C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	BRFKTXCAUCYQBT-VAWYXSNFSA-N	No	3.4	804.466	0
6439054	JH III Bisepoxide			C16H26O4	CC(=CC(=O)OC)CCC1C(O1)(C)CCC2C(O2)(C)C	ZKZPJBPCLACUKB-ZHACJKMWSA-N	No	2.8	282.183	0
6720	PENTACHLORONITROBENZENE	C14338		C6Cl5NO2	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]	LKPLKUMXSAEKID-UHFFFAOYSA-N	No	4.2	294.834	0
5492231	Tulipanin	C16315	HMDB0038001	C27H31O16+	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O	PLKUTZNSKRWCCA-LTSKFBHWSA-O	No	NA	611.161	1
73467	Verbenalin	C09802		C17H24O10	CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O	HLXRWTJXGMHOFN-XJSNKYLASA-N	No	-1.5	388.137	0
98642	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone			C9H17NO2	CC1(CC(=O)CC(N1O)(C)C)C	KMEUSKGEUADGET-UHFFFAOYSA-N	No	0.5	171.126	0
123849	1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-1h-pyrrole-2,5-dione			C13H20N2O3	CC1(CC(CC(N1O)(C)C)N2C(=O)C=CC2=O)C	ATLHCOBCOLZMIK-UHFFFAOYSA-N	No	0.8	252.147	0
499910	L-Proline, 5-hydroxy-			C5H9NO3	C1CC(NC1C(=O)O)O	KYBXNPIASYUWLN-UHFFFAOYSA-N	No	-2.9	131.058	0
21094580	7-BROMO-2-METHYL-2H-INDAZOLE			C8H7BrN2	CN1C=C2C=CC=C(C2=N1)Br	KPAYIFGPJOYWMM-UHFFFAOYSA-N	No	2.3	209.979	0
20348793	7C-aglycone		HMDB0004808	C18H18O4	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC(=O)O	BCNIZSHMXASUGF-XFFZJAGNSA-N	No	3.2	298.121	0
72093	OTILONIUM			C29H43N2O4+	CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC	NQHNLNLJPDMBFN-UHFFFAOYSA-O	No	6.8	483.322	1
10222	RETENE			C18H18	CC1=CC=CC2=C1C=CC3=C2C=CC(=C3)C(C)C	NXLOLUFNDSBYTP-UHFFFAOYSA-N	No	6.5	234.141	0
20965	BROMOPHOS-ETHYL	C18966		C10H12BrCl2O3PS	CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl	KWGUFOITWDSNQY-UHFFFAOYSA-N	No	6.1	391.881	0
15560442	Melanoxetin			C15H10O7	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O)O	RHTZDFORBKRGQU-UHFFFAOYSA-N	No	1.6	302.043	0
44258702	Transilitin			C16H12O7	COC1=C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O	WGIWCQHSJILTOY-UHFFFAOYSA-N	No	1.9	316.058	0
5281294	Okanin	C08724		C15H12O6	C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)O)O)O)O)O	GSBNFGRTUCCBTK-DAFODLJHSA-N	No	2.5	288.063	0
101788474	Cristatain			C36H54O11	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C	WFAOGVATCATFDU-ZJKOUKNRSA-N	No	3.8	662.367	0
198756	Repinotan hydrochloride			C21H25ClN2O4S	C1CC2=CC=CC=C2OC1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O.Cl	IGKYREHZJIHPML-UNTBIKODSA-N	Yes	NA	436.122	0
3518587	cbhcy			C9H17NO4S	C(CCSCCC(C(=O)O)N)CC(=O)O	BMONDXDFXRPNKQ-UHFFFAOYSA-N	No	-1.7	235.088	0
10432339	Piragliatin	D08970		C19H20ClN3O4S	CS(=O)(=O)C1=C(C=C(C=C1)C(CC2CCC(=O)C2)C(=O)NC3=NC=CN=C3)Cl	XEANIURBPHCHMG-SWLSCSKDSA-N	No	1.2	421.086	0
5486953	Afb1-gsh conjugate			C27H29N3O13S	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C(C(OC5OC4=C1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	LYDBAPNRLUDIAS-GPQHGYBDSA-N	No	-3.8	635.142	0
23724913	Vasovist	D04286		C33H40GdN3Na3O15P	C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.O.[Na+].[Na+].[Na+].[Gd+3]	PIZALBORPSCYJU-UHFFFAOYSA-H	Yes	NA	976.113	0
66888	3,4-Dimethylbenzylamine			C9H13N	CC1=C(C=C(C=C1)CN)C	PXNRCZQMDSDSHJ-UHFFFAOYSA-N	No	1.5	135.105	0
76043710	(-)-epicatechin sulfate		HMDB0012467	C15H14O9S	C1C(C(OC2=C(C=C(C=C21)O)O)C3=CC(=C(C=C3)O)O)OS(=O)(=O)O	WTXWEAXATVSZQX-UHFFFAOYSA-N	No	1	370.036	0
66347	Tetraacetylethylenediamine		HMDB0040573	C10H16N2O4	CC(=O)N(CCN(C(=O)C)C(=O)C)C(=O)C	BGRWYDHXPHLNKA-UHFFFAOYSA-N	No	-1.2	228.111	0
151071	Motexafin			C48H67N5O10	CCC1=C(C2=NC1=CC3=C(C(=C(N3)C=NC4=CC(=C(C=C4N=CC5=NC(=C2)C(=C5C)CCCO)OCCOCCOCCOC)OCCOCCOCCOC)C)CCCO)CC	JFOHFDSMPQIOES-UHFFFAOYSA-N	No	3.1	873.489	0
11712649	MLN8054			C25H15ClF2N4O2	C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)O	HHFBDROWDBDFBR-UHFFFAOYSA-N	No	5.2	476.085	0
71285	MDMA hydrochloride			C11H16ClNO2	CC(CC1=CC2=C(C=C1)OCO2)NC.Cl	LUWHVONVCYWRMZ-UHFFFAOYSA-N	Yes	NA	229.087	0
71300633	Catosal			C70H106CoN15O17P2	CCCCNC(C)(C)P(=O)(O)O.CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	GOEPCJKEQFFFOV-BXSGNKEGSA-L	Yes	NA	1549.67	0
90472060	ZP10A peptide			C215H347N61O65S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC8=CNC=N8)N	XVVOERDUTLJJHN-IAEQDCLQSA-N	No	-30.8	4857.551	0
24949856	hematoxylene			C16H14O5	C1C(=CC2=C(O1)C(=C(C=C2)O)O)CC3=CC(=C(C=C3)O)O	YXQXLHSRJUFMFD-UHFFFAOYSA-N	No	2.3	286.084	0
92326	Methyldymron	C18792		C17H20N2O	CC(C)(C1=CC=CC=C1)NC(=O)N(C)C2=CC=CC=C2	FMINYZXVCTYSNY-UHFFFAOYSA-N	No	3.2	268.158	0
6851740	Ispinesib			C30H33ClN4O2	CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C	QJZRFPJCWMNVAV-HHHXNRCGSA-N	No	5.3	516.229	0
9893658	UNII-SLQ1AJG3VB			C28H39N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)N)C)OC)OC(=O)N)C)C)O)OC	XYFFWTYOFPSZRM-TWNAANEASA-N	No	1.3	545.274	0
3010663	BILR 355			C25H23N5O3	CCN1C2=C(C=CC=N2)N(C(=O)C3=CC(=CN=C31)CCOC4=CC=[N+](C5=CC=CC=C54)[O-])C	BEMBRAMZGVDPMH-UHFFFAOYSA-N	No	2.8	441.18	0
25256804	CHEMBL454405			C27H18FN5O	CN1C=NC=C1C(C2=CC=C(C=C2)C#N)(C3=CC4=C(O3)C(=CC(=C4)C#N)C5=CC(=CC=C5)F)N	BCNAPHWOUDETDR-MHZLTWQESA-N	No	3.7	447.15	0
9812747	Carbonocyanidic Acid			C2HNO2	C(#N)C(=O)O	HJMZMZRCABDKKV-UHFFFAOYSA-N	No	-0.1	71.001	0
9806177	TAK-778			C24H28NO7PS	CCOP(=O)(CC1=CC=C(C=C1)NC(=O)C2CC3=CC4=C(C=C3C(=O)C(S2)C)OCO4)OCC	WXACSCNLLDFZHE-OYHNWAKOSA-N	No	3.3	505.132	0
6918320	162042-44-6			C28H33N3O6	CC(=O)N1CCC(CC1)OC2=CC(=C(C=C2)C(=O)N3CCC(CC3)N4C5=CC=CC=C5COC4=O)OC	WDERJSQJYIJOPD-UHFFFAOYSA-N	No	3	507.237	0
10190528	Manassantin A			C42H52O11	CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C	ZGXXNVOBEIRACL-UHFFFAOYSA-N	No	6.8	732.351	0
8150	Diglyme			C6H14O3	COCCOCCOC	SBZXBUIDTXKZTM-UHFFFAOYSA-N	No	-0.4	134.094	0
102384756	Alexa-488			C30H27N4O12S2+	C1=CC(=C(C=C1C(=O)NCCCCCN2C(=O)C=CC2=O)C(=O)O)C3=C4C=CC(=[NH2+])C(=C4OC5=C3C=CC(=C5S(=O)(=O)O)N)S(=O)(=O)O	SGBVHNKBOCCNHT-UHFFFAOYSA-O	No	0.1	699.107	1
66703794	triazolophthalazine			C8H5N5	C1=CC2=NNN=C2C3=CN=NC=C31	SGTXILTYXULEQD-UHFFFAOYSA-N	No	0.2	171.054	0
11319876	MG-30			C25H45N5O2+2	C[N+](C)(CCCCNC(=O)C(CC1=CNC2=CC=CC=C21)O)CCC[N+](C)(C)CCCN	SEGUURAGVWABQF-DEOSSOPVSA-O	No	1.8	447.357	2
244377	9-Anthraceneacetic acid			C16H12O2	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CC(=O)O	SFWMEKYIRKVEBC-UHFFFAOYSA-N	No	4.2	236.084	0
6420138	693228-63-6			C18H20N6OS	CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4	GPSZYOIFQZPWEJ-UHFFFAOYSA-N	No	2.6	368.142	0
69647848	aminopentanocarboxylic acid			C6H11NO2	C1CCOC(=O)C(C1)N	LGGIJTRUNOEWMD-UHFFFAOYSA-N	No	0.1	129.079	0
378339	12-(Ethylthio)dodecanoic acid			C14H28O2S	CCSCCCCCCCCCCCC(=O)O	DSQBWINXXHAPMB-UHFFFAOYSA-N	No	5.1	260.181	0
16130512	SMAP-29			C144H258N52O30	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)N3CCCC3C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCNC(=N)N)N	WTJDAUWOECZENF-OZWITMHCSA-N	No	-3.6	3197.029	0
78968	1,4-Dioxin			C4H4O2	C1=COC=CO1	KVGZZAHHUNAVKZ-UHFFFAOYSA-N	No	0.2	84.021	0
132553122	SA-beta-Gal			C26H32N2O12	C1=CC=C(C(=C1)C=NN=CC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	ZGTFPSNGHZSMHL-LPAWCXAYSA-N	No	-1	564.196	0
102072884	NCX-6550			C27H44NO10+	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)OCCCCO[N+](=O)O)O)O)O	PKKJIQJDDZQXSP-DCOASORXSA-N	No	2.5	542.297	1
102052700	allo-Emicymarin			C30H46O9	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)O	MABTYQWWFMMYTE-CUWQOHLOSA-N	No	0.6	550.314	0
10575	Emicymarin			C30H46O9	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)O	MABTYQWWFMMYTE-WQRGQTCUSA-N	No	0.6	550.314	0
3034755	Androstane-3,17-diol glucuronide		HMDB0010321	C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC(=O)C5C(C(C(C(O5)O)O)O)O	TWDCYBTXSUNASK-WGGIPMEBSA-N	No	2.6	468.272	0
108047	ML-9			C15H18Cl2N2O2S	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl.Cl	ZNRYCIVTNLZOGI-UHFFFAOYSA-N	Yes	NA	360.047	0
25098573	CHEMBL463785			C23H24N2O3	C1=CC=C(C=C1)N(CCOC2=CC=C(C=C2)CCCC(=O)O)C3=CC=CC=N3	WQXHZCYCKCQFQP-UHFFFAOYSA-N	No	4.6	376.179	0
9955977	Levocetirizine dihydrochloride	D08118		C21H27Cl3N2O3	C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl	PGLIUCLTXOYQMV-GHVWMZMZSA-N	Yes	NA	460.109	0
471161	Maribavir	D04859		C15H19Cl2N3O4	CC(C)NC1=NC2=CC(=C(C=C2N1C3C(C(C(O3)CO)O)O)Cl)Cl	KJFBVJALEQWJBS-XUXIUFHCSA-N	No	2.2	375.075	0
10403368	trans-Dehydrocrotonin			C19H22O4	CC1CCC2C(C13CC(OC3=O)C4=COC=C4)CC(=O)C=C2C	PHTWCRQCDPNVLQ-WCARXYILSA-N	No	2.6	314.152	0
18218241	serylthreonine		HMDB0029049	C7H14N2O5	CC(C(C(=O)O)NC(=O)C(CO)N)O	LDEBVRIURYMKQS-UHFFFAOYSA-N	No	-4.9	206.09	0
152819	3,5-Dichloro-2-hydroxybenzenesulfonic acid			C6H4Cl2O4S	C1=C(C=C(C(=C1Cl)O)S(=O)(=O)O)Cl	LWKJNIMGNUTZOO-UHFFFAOYSA-N	No	2.1	241.921	0
3036905	Magnesium orotate			C10H6MgN4O8	C1=C(NC(=O)NC1=O)C(=O)[O-].C1=C(NC(=O)NC1=O)C(=O)[O-].[Mg+2]	QWLHYYKDLOVBNV-UHFFFAOYSA-L	Yes	NA	334.004	0
64659	Atropine nitrate			C17H24N2O6	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.[N+](=O)(O)[O-]	MJYHSOCPRKVNKH-UHFFFAOYSA-N	Yes	NA	352.163	0
9818919	NO-aspirin			C16H13NO7	CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)CO[N+](=O)[O-]	CTHNKWFUDCMLIQ-UHFFFAOYSA-N	No	2.9	331.069	0
434213	NHS-Biotin			C14H19N3O5S	C1CC(=O)N(C1=O)OC(=O)CCCCC2C3C(CS2)NC(=O)N3	YMXHPSHLTSZXKH-UHFFFAOYSA-N	No	-0.2	341.105	0
44146693	Indaziflam			C16H20FN5	CC1CC2=C(C1NC3=NC(=NC(=N3)N)C(C)F)C=C(C=C2)C	YFONKFDEZLYQDH-BOURZNODSA-N	No	3.2	301.17	0
89312201	quercetin ethanol			C17H16O8	CCO.C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	KYSUXIDCAXXLAR-UHFFFAOYSA-N	Yes	NA	348.085	0
5459777	(6S)-6-Hydroxyhyoscyamine			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-VXUTWAGNSA-N	No	0.9	305.163	0
129628144	Colemanite			B4CaO7	B(=O)OB=O.B(=O)OB=O.O=[Ca]	IKBAKPCOZIGAJL-UHFFFAOYSA-N	Yes	NA	195.964	0
424	DL-ASPARTIC ACID	C16433	"HMDB0062186;HMDB0062501"	C4H7NO4	C(C(C(=O)O)N)C(=O)O	CKLJMWTZIZZHCS-UHFFFAOYSA-N	No	-2.8	133.038	0
119606	DEPMPO			C9H18NO4P	CCOP(=O)(C1(CCC=[N+]1[O-])C)OCC	OKCDBZSDRSXFIB-UHFFFAOYSA-N	No	-0.6	235.097	0
25108684	Z-VDVAD-FMK			C32H46FN5O11	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)C(CC(=O)OC)NC(=O)C(C(C)C)NC(=O)OCC1=CC=CC=C1	ANTIWMNLIROOQF-IREHUOSBSA-N	No	1.8	695.318	0
393594	MRS-1191		HMDB0037510	C31H27NO4	CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C4=CC=CC=C4)C	SNVFDPHQAOXWJZ-UHFFFAOYSA-N	No	6.1	477.194	0
13615	933-20-0			C3H2Cl2N4	C1(=NC(=NC(=N1)Cl)Cl)N	MCLXKFUCPVGZEN-UHFFFAOYSA-N	No	1.5	163.966	0
105145	Gallium cation			Ga+3	[Ga+3]	CKHJYUSOUQDYEN-UHFFFAOYSA-N	No	NA	68.926	3
167963	Mahanimbine	C09220	HMDB0030318	C23H25NO	CC1=C2C(=C3C(=C1)C4=CC=CC=C4N3)C=CC(O2)(C)CCC=C(C)C	HTNVFUBCWIYPJN-UHFFFAOYSA-N	No	6.6	331.194	0
389613	N1,N8-diacetylspermidine		HMDB0041947	C11H23N3O2	CC(=O)NCCCCNCCCNC(=O)C	BKCVMAZDKFQPHB-UHFFFAOYSA-N	No	-0.5	229.179	0
91464475	n-(benzoylphenyl)-1h-indole-2-carboxamide			C22H16N2O2	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4N3	CEBBHHGTPTXQJI-UHFFFAOYSA-N	No	5.1	340.121	0
2723922	Sodium ethoxide			C2H5NaO	CC[O-].[Na+]	QDRKDTQENPPHOJ-UHFFFAOYSA-N	Yes	NA	68.024	0
45273206	CHEMBL563131			C28H36N4O2	CCCN(CCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)NC=C3)C4CCC5=C(C4)C=C(C=C5)O	KPYXPLTZRLPUAS-UHFFFAOYSA-N	No	4.3	460.284	0
9543321	Pivalyl-Coenzyme A			C26H44N7O17P3S	CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	FCMKBHDFOPWWQK-NDZSKPAWSA-N	No	-4.2	851.173	0
9804842	Egcg3''me		HMDB0038363	C23H20O11	COC1=CC(=CC(=C1O)O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O	WVRDOLPMKOCJRJ-DENIHFKCSA-N	No	2.6	472.101	0
7756	4-Methyl-2-pentanone oxime			C6H13NO	CC(C)CC(=NO)C	ZKALVNREMFLWAN-UHFFFAOYSA-N	No	1.5	115.1	0
6255462	33626-08-3			C15H14O3	COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O	IHVRWFJGOIWMGC-NSCUHMNNSA-N	No	3.5	242.094	0
4430533	Desoxyrhaponticin			C21H24O8	COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O	MFMQRDLLSRLUJY-UHFFFAOYSA-N	No	1.4	404.147	0
2948	damnacanthal			C16H10O5	COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O	IPDMWUNUULAXLU-UHFFFAOYSA-N	No	2.5	282.053	0
25074661	RRKKAAVALLPAVLLALLAP			C98H178N28O21	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)N1CCCC1C(=O)O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N	ATDAFQGUNYMYJE-VAMPXVNZSA-N	No	-0.2	2084.375	0
15983991	stemoninine			C22H31NO5	CCC1C2C3CCC(N3CCCC2OC14C=C(C(=O)O4)C)C5CC(C(=O)O5)C	UINUUSQOLRQGNF-KLDYRVGWSA-N	No	3.4	389.22	0
101586668	NA			C20H15N4NaO5S	CC1=NN(C(=O)C1N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)[O-])C4=CC=CC=C4.[Na+]	FPSFKBGHBCHTOE-UHFFFAOYSA-M	Yes	NA	446.066	0
87263325	gaba glu			C9H18N2O6	C(CC(=O)O)CN.C(CC(=O)O)C(C(=O)O)N	QZGZUOXADOHREW-UHFFFAOYSA-N	Yes	NA	250.116	0
129795	122910-12-7			C9H16N2O5	C(CC(=O)NC(CCC(=O)O)C(=O)O)CN	CQCYYMGLQMYXMR-LURJTMIESA-N	No	-4.7	232.106	0
11513676	Alisporivir	D10087		C63H113N11O12	CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C	OLROWHGDTNFZBH-XEMWPYQTSA-N	No	7.9	1215.857	0
18621664	propyl carbodiimide			C4H8N2	CCCN=C=N	ADAMEOZKZQRNKP-UHFFFAOYSA-N	No	2	84.069	0
17960845	isoflavandiol			C15H14O3	C1C(C(OC2=CC=CC=C21)(O)O)C3=CC=CC=C3	PYIZAVSVITVBMS-UHFFFAOYSA-N	No	2.4	242.094	0
119250	Epoxyoleic acid			C18H34O3	CCCCCCCCC1C(O1)CCCCCCCC(=O)O	IMYZYCNQZDBZBQ-SJORKVTESA-N	No	6.1	298.251	0
36688186	6-phosphonatooxy-D-gluconate			C6H10O10P-3	C(C(C(C(C(C(=O)[O-])O)O)O)O)OP(=O)([O-])[O-]	BIRSGZKFKXLSJQ-SQOUGZDYSA-K	No	-4	273.001	-3
54422836	3-methyl-(triazen-1-yl)imidazole-4-carboxamide			C5H8N6O	CN1C(=CN=C1N=NN)C(=O)N	WBZUSDQVWKYLAC-UHFFFAOYSA-N	No	-0.6	168.076	0
122842	Benzyl trisulfide			C14H14S3	C1=CC=C(C=C1)CSSSCC2=CC=CC=C2	UXDMWYANCHMSJX-UHFFFAOYSA-N	No	4.3	278.026	0
6419739	p38 MAP Kinase Inhibitor III			C23H21FN4S	CC(C1=CC=CC=C1)NC2=NC=CC(=C2)C3=C(NC(=N3)SC)C4=CC=C(C=C4)F	VXPWQNBKEIVYIS-UHFFFAOYSA-N	No	5.5	404.147	0
122130063	regelide			C30H46O3	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C	HHQJBWYXBWOFJY-XVBADSIPSA-N	No	6.9	454.345	0
158477	Wilforlide A			C30H46O3	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C	HHQJBWYXBWOFJY-YLXTXNMFSA-N	No	6.9	454.345	0
71308243	UNII-8WXU5YRE25			C26H37N3O3	CC1(C2CCC(C2)(C1NC(=O)C3=CN(C4=C3C=CC=C4OC)CCN5CCOCC5)C)C	VQGDMQICNRCQEH-UFKXBGGNSA-N	No	3.8	439.283	0
6993118	H-Val-Leu-OH			C11H22N2O3	CC(C)CC(C(=O)O)NC(=O)C(C(C)C)N	XCTHZFGSVQBHBW-IUCAKERBSA-N	No	-2.1	230.163	0
7019083	H-ILE-LEU-OH			C12H24N2O3	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)N	JWBXCSQZLLIOCI-GUBZILKMSA-N	No	-1.7	244.179	0
9865587	SD-06			C20H20ClN5O2	C1CN(CCC1C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC=NC=C4)C(=O)CO	CATQHDWESBRRQA-UHFFFAOYSA-N	No	1.9	397.131	0
56984118	eicosapentaenoyl ethanolamine			C22H35NO2	CCCCCCCCCC=CC=CC=CC=CC=CC(=O)C(CN)O	HDYIYZCKJKROFZ-UHFFFAOYSA-N	No	6	345.267	0
135476780	imidazo[1,2-c]pyrimidin-5(1h)-one			C6H5N3O	C1=CNC(=O)N2C1=NC=C2	GICKXGZWALFYHZ-UHFFFAOYSA-N	No	-0.1	135.043	0
64973	Dexelvucitabine	D06580		C9H10FN3O3	C1=CC(OC1CO)N2C=C(C(=NC2=O)N)F	HSBKFSPNDWWPSL-CAHLUQPWSA-N	No	-1.3	227.071	0
18985	Anabaseine	C16906		C10H12N2	C1CCN=C(C1)C2=CN=CC=C2	AUBPMADJYNSPOA-UHFFFAOYSA-N	No	1	160.1	0
129821500	1-(N,N-bis-carboxymethyl)amino-3-allylglycerol			C22H37NO13	C=CCC(C(C(C(C(=O)O)N(C(C(C(C(CC=C)O)O)O)C(=O)O)C(C(C(CC=C)O)O)O)O)O)O	AFZYIEXXZCXRTK-UHFFFAOYSA-N	No	-4.9	523.226	0
11447815	thiazolo[3,2-a][1,3]diazepine-3-carboxylic acid,5,6,7,8-tetrahydro-8-oxo-,ethyl ester			C10H12N2O3S	CCOC(=O)C1=CSC2=NC(=O)CCCN12	UXGPDPNGDCOQBY-UHFFFAOYSA-N	No	0.8	240.057	0
16212145	446255-56-7			C12H2Br8O	C1=C(C=C(C(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br	CVMKCYDBEYHNBM-UHFFFAOYSA-N	No	9	801.349	0
181214	59080-39-6			C12H5Br5	C1=CC(=C(C=C1Br)C2=C(C=C(C=C2Br)Br)Br)Br	NVKQKAZYUPPRJX-UHFFFAOYSA-N	No	7	547.627	0
6993564	Diglycolate			C4H4O5-2	C(C(=O)[O-])OCC(=O)[O-]	QEVGZEDELICMKH-UHFFFAOYSA-L	No	0.6	132.006	-2
44554791	(3S)-beta-Cryptoxanthin			C40H56O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C	DMASLKHVQRHNES-GMKWGACXSA-N	No	12.3	552.433	0
124615	CPSSA			C5H6O3	C1C(C1C(=O)O)C=O	VOVAKSXCTQYGIH-UHFFFAOYSA-N	No	-0.6	114.032	0
687121	Benzofuran-2-carboxamide			C9H7NO2	C1=CC=C2C(=C1)C=C(O2)C(=O)N	QHKJIJXBJCOABP-UHFFFAOYSA-N	No	1.8	161.048	0
44182376	UNII-CZO834LXQM			C22H31FN4O4	CC(C)(C)OC(=O)NCCN1CC2CN(CC(C1)O2)CCOC3=C(C=C(C=C3)C#N)F	BLLNYXOLLAVTRF-HDICACEKSA-N	No	2	434.233	0
9548767	veratraman			C27H43N	CC1CCC(NC1)C(C)C2CCC3C4CC=C5CCCCC5(C4CC3=C2C)C	INQCTYQIXKBOAE-HVZOBAMXSA-N	No	6.5	381.34	0
35969	Thiocyclam hydrogen oxalate			C7H13NO4S3	CN(C)C1CSSSC1.C(=O)(C(=O)O)O	ICTQUFQQEYSGGJ-UHFFFAOYSA-N	Yes	NA	271.001	0
443146	CPT-11 carboxylate form	C11365		C33H39N4O7-	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)C(CC)(C(=O)[O-])O)OC(=O)N5CCC(CC5)N6CCCCC6	DCYPPLWVDXGNOW-XIFFEERXSA-M	No	1.1	603.282	-1
90317816	SCHEMBL15921713			C12H11NO3	CC(=O)CN1C=CC2=C1C=CC(=C2)C(=O)O	IHFYUTMZSUUALN-UHFFFAOYSA-N	No	1.4	217.074	0
9808998	Edotecarin	D03954		C29H28N4O11	C1=CC2=C(C=C1O)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)NC(CO)CO)C6=C(N4C7C(C(C(C(O7)CO)O)O)O)C=C(C=C6)O	QMVPQBFHUJZJCS-NTKFZFFISA-N	No	-0.7	608.175	0
14240934	Hupehenine			C27H45NO2	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)C	NEMWYOKGHGSVSC-MSSYMPDSSA-N	No	5.5	415.345	0
8872	HEXYL METHACRYLATE			C10H18O2	CCCCCCOC(=O)C(=C)C	LNCPIMCVTKXXOY-UHFFFAOYSA-N	No	4	170.131	0
6800	2,3,4,5,6-Pentabromoethylbenzene			C8H5Br5	CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br	FIAXCDIQXHJNIX-UHFFFAOYSA-N	No	6.2	499.627	0
45259950	CHEMBL544715			C10H14BrNO2	CC1C2=CC(=C(C=C2CCN1)O)O.Br	OGMGXKJQIOUTTB-FYZOBXCZSA-N	Yes	NA	259.021	0
44229378	SP-8203			C28H34N6O5	CC(=O)N(CCCCNCCCN1C(=O)C2=CC=CC=C2NC1=O)CCCN3C(=O)C4=CC=CC=C4NC3=O	SJZBPVOSFYUHFV-UHFFFAOYSA-N	No	1.5	534.259	0
9828343	Milbemycin A3	C18557		C31H44O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C	ZLBGSRMUSVULIE-GSMJGMFJSA-N	No	3.1	528.309	0
71613	Inactivin			C19H29BrO2	CC12CCC(CC1CCC3C2CCC4(C3CC(C4=O)Br)C)O	CWVMWSZEMZOUPC-JUAXIXHSSA-N	No	4.6	368.135	0
57350108	mercaptopropyl silane			C3H10SSi	C(C[SiH3])CS	AOAUDAYOMHDUEU-UHFFFAOYSA-N	No	NA	106.027	0
21116759	Ethyl N2-acetyl-L-argininate			C10H20N4O3	CCOC(=O)C(CCCN=C(N)N)NC(=O)C	VAPHLLYHDMUQSW-QMMMGPOBSA-N	No	-1.4	244.154	0
9414	Mexacarbate	C18952		C12H18N2O2	CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC	YNEVBPNZHBAYOA-UHFFFAOYSA-N	No	2.5	222.137	0
3042939	LT 150			C14H22N4O	CCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C	ABYXPEOIDXMUHS-UHFFFAOYSA-N	No	1.3	262.179	0
25028799	Cudratricusxanthone B			C23H24O6	CC(=CCC1=C(C=C(C2=C1OC3=CC(=C(C(=C3C2=O)CC=C(C)C)O)O)O)O)C	DOOLVUDJANCINP-UHFFFAOYSA-N	No	5.9	396.157	0
10449043	CUDRAXANTHONE		HMDB0030605	C19H18O5	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)OC)C	INFMYEMPDJIILH-UHFFFAOYSA-N	No	4.7	326.115	0
11211194	gerontoxanthone H			C23H24O5	CC(=CCC1=C(C=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)O)CC=C(C)C)O)C	VGCAJFOJSSFOSL-UHFFFAOYSA-N	No	6.3	380.162	0
5282200	Fungichromin	"C13299;D01829"		C35H58O12	CCCCCC(C1C(CC(CC(CC(CC(CC(C(C(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O)O	AGJUUQSLGVCRQA-SWOUQTJZSA-N	No	2.2	670.393	0
129634501	gadolinium orthosilicate			Gd4H12O12Si3	O[Si](O)(O)O.O[Si](O)(O)O.O[Si](O)(O)O.[Gd].[Gd].[Gd].[Gd]	UTWRPLSMHDIOKI-UHFFFAOYSA-N	Yes	NA	918.661	0
9554199	UNII-A16WYQ522A			C34H56Cl4N18O2	CC(=NN=C(N)N)C1=CC(=CC(=C1)NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)C(=NN=C(N)N)C)C(=NN=C(N)N)C)C(=NN=C(N)N)C.Cl.Cl.Cl.Cl	MAHASPGBAIQZLY-RTQZJKMDSA-N	Yes	NA	890.356	0
90908346	Kefiran			C12H24O11	C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O	SERLAGPUMNYUCK-URHLDCCQSA-N	No	-5.2	344.132	0
72537	Rubrofusarin	C09047		C15H12O5	CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)O)OC	FPNKCZKRICBAKG-UHFFFAOYSA-N	No	3	272.068	0
4250940	1,N6-Etheno-2'-deoxyadenosine			C12H13N5O3	C1C(C(OC1N2C=NC3=C2N=CN4C3=NC=C4)CO)O	XQQIMTUYVDUWKJ-UHFFFAOYSA-N	No	0.7	275.102	0
5289110	544678-85-5			C22H20F2N4O2	CC1=C(C=CC(=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC(=C(C=C3)F)C)F	PYFRREJCFXFNRR-UHFFFAOYSA-N	No	3.3	410.155	0
25183622	PF-152			C21H24FN7O5	CC1=NC(=CC(=N1)C(=O)NCC2=CC(=C(C=C2)F)OC)C3=NN(N=N3)CC4COC(CO4)CO	SKEAGJWUKCNICJ-LSDHHAIUSA-N	No	0.5	473.182	0
9548620	19041-09-9			C11H19NO9S2	C=CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	PLYQBXHVYUJNQB-BZVDQRPCSA-N	No	-0.8	373.05	0
3034765	Gluconapin	C08415		C11H19NO9S2	C=CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	PLYQBXHVYUJNQB-ZHVGPZTNSA-N	No	-0.8	373.05	0
15560248	Gluconasturtiin		HMDB0038423	C15H21NO9S2	C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O	CKIJIGYDFNXSET-LFIBNONCSA-N	No	0.1	423.066	0
656555	Gluconasturtiin	C08417		C15H21NO9S2	C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O	CKIJIGYDFNXSET-LFHLZQBKSA-N	No	0.1	423.066	0
15297626	alpha-GlcCer			C50H99NO9	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O	VQFKFAKEUMHBLV-SMEVVEOQSA-N	No	16	857.732	0
5281829	Taxine A	C10619		C35H47NO10	CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3O)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)C)O	KOTXAHKUCAQPQA-MCBQMXOVSA-N	No	1.6	641.32	0
102262245	7:3 FTUCA			C10H2F15O2-	C(=CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)[O-]	RRROMQAILYJNAL-OWOJBTEDSA-M	No	5.8	438.982	-1
129654212	binaphthyl diselenide			C20H14Se2	C1=CC=C2C(=C1)C=CC=C2C34C([Se]3)C5C([Se]5)C6=CC=CC=C46	NVCYZYYHSVXONX-UHFFFAOYSA-N	No	NA	413.943	0
11354874	Amlodipine mixture with valsartan			C44H54ClN7O8	CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O.CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	QWCYQCQLAZCPHO-FTBISJDPSA-N	Yes	NA	843.372	0
45107818	UNII-14279TVB5R			C14H15N5O5	C#CC1(C(C(OC1N2C=C(C3=C2N=CN=C3N)C(=O)N)CO)O)O	HRAYXWGUYHJDEA-MVNCPAOLSA-N	No	-2.6	333.107	0
44633774	NITD-203			C22H27N5O7	CC(C)C(=O)OCC1C(C(C(O1)N2C=C(C3=C2N=CN=C3N)C(=O)N)(C#C)O)OC(=O)C(C)C	XEXIBCFENAZVIS-RHKYQUECSA-N	No	0.1	473.191	0
9844019	Ro64-6198			C26H31N3O	C1CC2CCC(C3=CC=CC(=C23)C1)N4CCC5(CC4)C(=O)NCN5C6=CC=CC=C6	JLFMYEAXZNPWBK-REWPJTCUSA-N	No	4.8	401.247	0
54711004	digallate			C14H9O9-	C1=C(C=C(C(=C1O)[O-])O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O	COVFEVWNJUOYRL-UHFFFAOYSA-M	No	1.7	321.025	-1
129691587	calcium copper edetate			C10H14CaCuN2O8	C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Ca+2].[Cu]	BDXJQNWLTCUWES-UHFFFAOYSA-L	Yes	NA	392.967	0
11272241	UNII-19R5N3WR4N			C28H52N2O6	CC1(CC(CC(N1O)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)O)(C)C)C	SXPLGYBFGPYAHS-UHFFFAOYSA-N	No	5.4	512.383	0
69467065	SCHEMBL5504535			C28H54Cl2N2O6	CC1(CC(CC(N1O)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)O)(C)C)C.Cl.Cl	CWTUKAIIJYAJOT-UHFFFAOYSA-N	Yes	NA	584.336	0
129737949	Ergostatrien-3beta-ol			C28H44O	CC(C=CC(=C)C(=C)C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QMACGGMJEXTVMO-IOESSVONSA-N	No	9.4	396.339	0
171347	Methylprotodioscin			C52H86O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC	HSSJYSJXBOCKQM-LXNCCRCLSA-N	No	-0.7	1062.561	0
443434	4,5-Dihydroxy-2,3-pentanedione			C5H8O4	CC(=O)C(=O)C(CO)O	UYTRITJAZOPLCZ-UHFFFAOYSA-N	No	-1.7	132.042	0
44123585	(2S,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran			C5H10O5	CC1(C(C(CO1)O)(O)O)O	BVIYGXUQVXBHQS-IMJSIDKUSA-N	No	-2.5	150.053	0
4369524	Tanaproget	D06003		C16H15N3OS	CC1(C2=C(C=CC(=C2)C3=CC=C(N3C)C#N)NC(=S)O1)C	PYVFWTPEBMRKSR-UHFFFAOYSA-N	No	2.7	297.094	0
9848888	Drometrizole trisiloxane			C24H39N3O3Si3	CC1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C	HUVYTMDMDZRHBN-UHFFFAOYSA-N	No	NA	501.23	0
23657856	trisiloxane			H8O2Si3	O([SiH3])[SiH2]O[SiH3]	ZQTYRTSKQFQYPQ-UHFFFAOYSA-N	No	NA	123.983	0
9839500	pd 150606			C9H7IO2S	C1=CC(=CC=C1C=C(C(=O)O)S)I	DJCVSFWGKYHMKH-YVMONPNESA-N	No	2.9	305.921	0
5275521	Geranylgeranic acid			C20H32O2	CC(=CCCC(=CCCC(=CCCC(=CC(=O)O)C)C)C)C	SZNLKILVMCHHSD-OZFNKYQOSA-N	No	6.8	304.24	0
1797	5-Nonyloxytryptamine			C19H30N2O	CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN	YHSMSRREJYOGQJ-UHFFFAOYSA-N	No	4.5	302.236	0
130075	Xylazole			C11H13ClN2S	CC1=C(C(=CC=C1)C)NC2=NC=CS2.Cl	HCHSCHUMEPRVGC-UHFFFAOYSA-N	Yes	NA	240.049	0
32889	Jingsongling			C11H14N2S	CC1=C(C(=CC=C1)C)NC2=NCCS2	VLUXBNSRYHXDBV-UHFFFAOYSA-N	No	2.5	206.088	0
21872902	SCHEMBL3244973			C7H15Cl2NO	C1CCC(CC1)C(=O)N.Cl.Cl	CWKWIWAIVIEGHP-UHFFFAOYSA-N	Yes	NA	199.053	0
10175076	Cevoglitazar			C27H21F3N2O6S	CC1=C(N=C(O1)C2=CC=C(C=C2)C(F)(F)F)COC3=CC=C(C=C3)S(=O)(=O)N4C(CC5=CC=CC=C54)C(=O)O	KVVODNUBDFULSC-XMMPIXPASA-N	No	5.2	558.107	0
59227296	UNII-R6D8CX2KCP			C26H34N4O10S	C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)N=C=S)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	QZVREUUCWLULJM-HKBOAZHASA-N	No	-3.8	594.2	0
53319080	CHEMBL1673101			C51H87N13O12	CCCCCCCC(=O)NC(C(C)O)C(=O)NC(CC)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	YPXATFRVLZISKS-ZGVJRXJDSA-N	No	-0.1	1073.66	0
53321710	NAB739			C50H85N13O13	CCCCCCCC(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	MDZVFKKBSGQKQR-YRFNEJERSA-N	No	-1.1	1075.639	0
6093161	NF449 octasodium salt			C41H24N6Na8O29S8	C1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC5=C(C=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	KCBZSNWCUJBMHF-UHFFFAOYSA-F	Yes	NA	1503.753	0
199230	02/02/3854			C10H16N2O	CN(C)CC#CCN1CCCC1=O	VFCXPAQOWQSKLL-UHFFFAOYSA-N	No	-0.1	180.126	0
21584144	DCM ethanol			C3H8Cl2O	CCO.C(Cl)Cl	FHHZOYXKOICLGH-UHFFFAOYSA-N	Yes	NA	129.995	0
9853710	Ciluprevir			C40H50N6O8S	CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OC4CC5C(=O)NC6(CC6C=CCCCCCC(C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)O	PJZPDFUUXKKDNB-KNINVFKUSA-N	No	6.4	774.341	0
6436135	Cinalukast	D02846	HMDB0014725	C23H28N2O3S	CCC(CC)(CC(=O)NC1=CC=CC(=C1)C=CC2=NC(=CS2)C3CCC3)C(=O)O	BZMKNPGKXJAIDV-VAWYXSNFSA-N	No	4.6	412.182	0
18522924	25637-70-1			C14H30N2O8	CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.C1CCC(CC1)(N)N	IXGIXILVXOCZSV-UHFFFAOYSA-N	Yes	NA	354.2	0
5354909	N-Methylmaleamic acid			C5H7NO3	CNC(=O)C=CC(=O)O	DFQUBYCHLQAFOW-IHWYPQMZSA-N	No	-0.7	129.043	0
11604525	TEMANOGREL	D09976		C24H28N4O4	CN1C(=CC=N1)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)OCCN4CCOCC4	ZEOQUKRCASTCFR-UHFFFAOYSA-N	No	2.3	436.211	0
15804	Acetic acid, sulfo-, 1-dodecyl ester			C14H28O5S	CCCCCCCCCCCCOC(=O)CS(=O)(=O)O	LBIZZGIYNNLXQN-UHFFFAOYSA-N	No	4.6	308.166	0
132108	1-Methylspermidine			C8H21N3	CC(CCNCCCCN)N	PZSFTBARUSGJTA-UHFFFAOYSA-N	No	-0.6	159.174	0
2734380	86-58-8			C9H8BNO2	B(C1=C2C(=CC=C1)C=CC=N2)(O)O	KXJJSKYICDAICD-UHFFFAOYSA-N	No	NA	173.065	0
44602651	sodium new houttuyfonate			C14H27NaO5S	CCCCCCCCCCCC(=O)CC(O)S(=O)(=O)[O-].[Na+]	WEFFNAOSGJCISM-UHFFFAOYSA-M	Yes	NA	330.148	0
10176707	DiFMU			C10H6F2O3	CC1=CC(=O)OC2=C(C(=C(C=C12)F)O)F	LLENVBUPWUQAGL-UHFFFAOYSA-N	No	1.7	212.029	0
20576689	215868-26-1			C16H16F2O8	CC1=CC(=O)OC2=C(C(=C(C=C12)F)OC3C(C(C(C(O3)CO)O)O)O)F	JZLOUZMEHMDFKY-DSERSLQPSA-N	No	-0.6	374.081	0
91663266	Oxychlorosene sodium			C20H34ClNaO4S	CCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].OCl.[Na+]	SNXUWJAFSLKIMF-UHFFFAOYSA-M	Yes	NA	428.176	0
9796290	NVP-DPP728			C15H18N6O	C1CC(N(C1)C(=O)CNCCNC2=NC=C(C=C2)C#N)C#N	VFFZWMWTUSXDCB-ZDUSSCGKSA-N	No	0.3	298.154	0
6426663	CHEMBL29920			C16H12F3N3O2S	C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F	MQPLMBSDWYIIID-UHFFFAOYSA-N	No	3	367.06	0
65725	3-Amino-2-oxazolidinone		HMDB0060739	C3H6N2O2	C1COC(=O)N1N	KYCJNIUHWNJNCT-UHFFFAOYSA-N	No	-0.8	102.043	0
98462160	ZINC103609421			C26H17NO9	C1CC(=O)N(C1=O)OC(=O)COC2=CC3=C(C=C2)C(=C4C=CC(=O)C=C4O3)C5=CC=CC=C5C(=O)O	FGUGYEPDPJYHAU-UHFFFAOYSA-N	No	1.8	487.09	0
16218651	FOAA			C22H14O7	C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)OCC(=O)O)C(=O)O	VQKDLLIKXLDPHW-UHFFFAOYSA-N	No	2.4	390.074	0
131750187	Cord Factors			C130H250O15	CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)O)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O	DNTVYCRMHZDZGU-MJSODCSWSA-N	No	52.5	2052.883	0
66623719	Pyrrolo[3,2-c]pyrazole			C5H3N3	C1=CN=C2C1=NN=C2	GZTPJDLYPMPRDF-UHFFFAOYSA-N	No	-0.8	105.033	0
23628250	CMX157			C28H52N5O5P	CCCCCCCCCCCCCCCCOCCCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)O	SCTJKHUUZLXJIP-RUZDIDTESA-N	No	6.7	569.371	0
25256198	1141080-15-0			C22H16ClFN6O	CC1(C2=C(C=CC(=C2)C3=CC(=C(C=C3)F)Cl)N(C1=O)C4=NC=NN4)CC5=CN=CN=C5	OABSWPUPIHULMQ-UHFFFAOYSA-N	No	3.9	434.106	0
168985	Speciophylline	C17596		C21H24N2O4	CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O	JMIAZDVHNCCPDM-ZUNJVLJPSA-N	No	1.6	368.174	0
21226398	2-cyanoacrylate			C4H2NO2-	C=C(C#N)C(=O)[O-]	IJVRPNIWWODHHA-UHFFFAOYSA-M	No	1	96.009	-1
13940463	Galloxanthin			C27H38O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CCO)C)C	NHPUPPMAMNMMMG-JNOJMRGUSA-N	No	6.9	394.287	0
9948321	SCHEMBL9241890			C16H39N5	CCNCCCNCCCNCCCNCCCNCC	KIRMDQWOFCZCCT-UHFFFAOYSA-N	No	0.2	301.321	0
9916103	UNII-DMH23OL273			C24H31F3N6O5S	CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F.C(=CC(=O)O)C(=O)O	KQMGYGQUUXCWBL-WLHGVMLRSA-N	Yes	NA	572.203	0
254916	6-Methylpteridine-2,4-diamine			C7H8N6	CC1=CN=C2C(=N1)C(=NC(=N2)N)N	MFNAKLLYSPINFZ-UHFFFAOYSA-N	No	-0.5	176.081	0
123781	UNII-XW90KQ841P			C12H22O11	C(C1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)O)O)O)O)O	YGEHCIVVZVBCLE-FSYGUOKUSA-N	No	-5	342.116	0
22590626	pentamethylchromanol			C14H20O2	CC1(C2=CC=CC=C2OC(C1(C)C)(C)O)C	ZUOBAVDBHRETHH-UHFFFAOYSA-N	No	3.7	220.146	0
15337632	168271-91-8			C9H9NO3	C1CC2=C(C(=O)C1)C(=CN2)C(=O)O	IOPXFUALWUTZQK-UHFFFAOYSA-N	No	0.4	179.058	0
145435	Iodine thiocyanate			CINS	C(#N)SI	LOMPYPGVYNRXCJ-UHFFFAOYSA-N	No	1.8	184.88	0
529885	exo-2-Hydroxycineole	C20326	HMDB0059852	C10H18O2	CC1(C2CCC(O1)(C(C2)O)C)C	YVCUGZBVCHODNB-UHFFFAOYSA-N	No	1.2	170.131	0
15172597	9-hydroxy-1,8-cineole			C10H18O2	CC12CCC(CC1)C(O2)(C)CO	HTGSXANWVMWFEM-UDNWOFFPSA-N	No	1.4	170.131	0
15801231	135521-14-1			C10H18O2	CC1(C2CCC(O1)(CC2)CO)C	VQVMQGQKIHRZQF-UHFFFAOYSA-N	No	1.4	170.131	0
136399870	hydroxyguanosine			C10H13N5O6	C1=NC2=C(N1C3(C(C(C(O3)CO)O)O)O)N=C(NC2=O)N	JICJEKNRBIQESC-BHBWVORQSA-N	No	-3.5	299.087	0
6852404	beta-Estradiol 17-acetate	C15228		C20H26O3	CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	QAHOQNJVHDHYRN-SLHNCBLASA-N	No	4.6	314.188	0
17596	Octogen			C4H8N8O8	C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	UZGLIIJVICEWHF-UHFFFAOYSA-N	No	2.1	296.047	0
127394	Isofenphos-methyl			C14H22NO4PS	CC(C)NP(=S)(OC)OC1=CC=CC=C1C(=O)OC(C)C	IXTOWLKEARFCCP-UHFFFAOYSA-N	No	3.8	331.101	0
9833422	Triacyl lipid A	C13907		C52H100N2O20P2	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)CO)OP(=O)(O)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)O)O	GOWLTLODGKPXMN-MWJFIXGVSA-N	No	8.6	1134.634	0
85768813	hydroperoxyoctadecadienoic acid			C18H32O4	CCCCCCCCCCCCCC=CC=C(C(=O)O)OO	KTUZOHAXBNRSHO-UHFFFAOYSA-N	No	7.3	312.23	0
9962786	UNII-870A6Q6XVJ			C47H74O15	CC=C(C)C(=O)OC1CC2C(CC=C3C2(CCC(C3)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6C(C(C(C(O6)C)O)OC)O)OC)OC)C)C7(C1(C(CC7)C(=O)C)C)O	CBMQKMMZBOSHHP-VXXSQTRDSA-N	No	3.5	878.503	0
70269685	oxypregnane			C21H36O	CCC1CCC2C1(CCC3C2CCC4C3(C(CCC4)O)C)C	MSTUKOHKLRLLTD-GEYZXCHDSA-N	No	6.9	304.277	0
3068143	EMETINE DIHYDROCHLORIDE	D03985		C29H42Cl2N2O4	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl	JROGBPMEKVAPEH-GXGBFOEMSA-N	Yes	NA	552.252	0
5282348	beta-Tocotrienol	C14154		C28H42O2	CC1=CC(=C(C2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O	FGYKUFVNYVMTAM-WAZJVIJMSA-N	No	8.9	410.318	0
136195727	OPB-9195			C14H16N4O2S	CC(=NN=C1NC(=O)C(S1)CC(=O)NC2=CC=CC=C2)C	MUGOTNWCTZMBLV-UHFFFAOYSA-N	No	1.4	304.099	0
18634962	aminotyrosine			C9H12N2O3	C1=CC(=CC=C1CC(C(=O)O)NN)O	XJPHGGXFBWOHFL-QMMMGPOBSA-N	No	-2	196.085	0
9873754	dihydrocapsiate		HMDB0034781	C18H28O4	CC(C)CCCCCCC(=O)OCC1=CC(=C(C=C1)O)OC	RBCYRZPENADQGZ-UHFFFAOYSA-N	No	5	308.199	0
9817607	Nordihydrocapsiate		HMDB0034779	C17H26O4	CC(C)CCCCCC(=O)OCC1=CC(=C(C=C1)O)OC	BXBVPYSHEOQGHP-UHFFFAOYSA-N	No	4.5	294.183	0
44610679	RS-1154			C32H30N4O3	C1COC(CN1CC2=CC=C(C=C2)C3=CC=NC=C3)(CCN4C(=O)C5=CC=CC=C5NC4=O)C6=CC=CC=C6	BFVJJWAFPFYQHI-YTTGMZPUSA-N	No	4	518.232	0
46219827	RS-1269			C35H38N4O3	CC(C)C(=O)NC1=CC=CC(=C1)C(=O)NCCC2(CN(CCO2)CC3=CC=C(C=C3)C4=CC=NC=C4)C5=CC=CC=C5	YIPSLFSWTJFVPL-DHUJRADRSA-N	No	4.8	562.294	0
117680048	omega-amino triethylene glycol			C6H15NO4	C(COCCOC(CO)N)O	XRODDWARIDKGRU-UHFFFAOYSA-N	No	-2.2	165.1	0
11627443	EVODENOSON	D10362		C23H29N7O6	COC(=O)N1CCC(CC1)CC#CC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)C(=O)NC5CC5)O)O	SQJXTUJMBYVDBB-RQXXJAGISA-N	No	0	499.218	0
9853559	MK-0429			C23H29N5O4	COC1=NC=C(C=C1)C(CC(=O)O)N2CCN(C2=O)CCCC3=NC4=C(CCCN4)C=C3	HGFOOLONGOBCMP-IBGZPJMESA-N	No	1.8	439.222	0
443031	Bispyribac	C10915		C19H18N4O8	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)O)OC	RYVIXQCRCQLFCM-UHFFFAOYSA-N	No	3	430.112	0
9929138	Pifithrin-alpha			C16H19BrN2OS	CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N.Br	HAGVCKULCLQGRF-UHFFFAOYSA-N	Yes	NA	366.04	0
114705	(R)-Styrene oxide			C8H8O	C1C(O1)C2=CC=CC=C2	AWMVMTVKBNGEAK-QMMMGPOBSA-N	No	1.6	120.058	0
441292	Ferroxamine			C25H48FeN6O8+3	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe+3]	BLMKUGGNEDBRRA-UHFFFAOYSA-N	Yes	NA	616.288	3
441455	L-Selenocystathionine	C05699	HMDB0062527	C7H14N2O4Se	C(C[Se]CC(C(=O)O)N)C(C(=O)O)N	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	No	NA	270.012	0
129849451	mercury thiosalicylate			C7H5HgO2S	C1=CC=C(C(=C1)C(=O)O[Hg])S	KMKFXZBVMUGVRA-UHFFFAOYSA-M	No	NA	354.972	0
135532928	2-sulfanylbenzoate			C7H5O2S-	C1=CC=C(C(=C1)C(=O)O)[S-]	NBOMNTLFRHMDEZ-UHFFFAOYSA-M	No	2.4	153.001	-1
10586	alpha-Bisabolol			C15H26O	CC1=CCC(CC1)C(C)(CCC=C(C)C)O	RGZSQWQPBWRIAQ-UHFFFAOYSA-N	No	3.8	222.198	0
10719	Chamazulene	C09633	HMDB0036470	C14H16	CCC1=CC2=C(C=CC2=C(C=C1)C)C	GXGJIOMUZAGVEH-UHFFFAOYSA-N	No	4.4	184.125	0
6337695	Propiverine N-oxide			C23H29NO4	CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CC[N+](CC3)(C)[O-]	UCEROFWFVDOVSQ-UHFFFAOYSA-N	No	4.1	383.21	0
25108683	Z-VE(OMe)ID(OMe)-FMK			C31H45FN4O10	CCC(C)C(C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)C(CCC(=O)OC)NC(=O)C(C(C)C)NC(=O)OCC1=CC=CC=C1	YPIHFMWAHMPACV-IREHUOSBSA-N	No	2.8	652.312	0
23080446	CHEMBL1765350			C34H43N3O3S2	CCCC(CCC)C1=CC=C(C=C1)OCC2=CC=C(C=C2)C3=CSC(=N3)CN(CC4=NC=C(S4)C(C)(C)C)CC(=O)O	FKGBFRNVTCFMGU-UHFFFAOYSA-N	No	6.8	605.275	0
87279497	cystamine bisacrylamide			C10H22N4O2S2	C=CC(=O)N.C=CC(=O)N.C(CSSCCN)N	GOLDVMRAWCKBLA-UHFFFAOYSA-N	Yes	NA	294.118	0
27160378	CHEMBL3582415			C22H16N2O2	C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C=C(C#N)C(=O)O	DTGGJUIFYJXAJI-OBGWFSINSA-N	No	5	340.121	0
91668170	Gadomelitol [INN]			C228H312Br12GdN32NaO116	C1CN(CCN(CCN(CCN1C(CCC(=O)NCC(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NCC(=O)NC4=C(C(=C(C(=C4Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)[O-])C(CCC(=O)NCC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)NCC(=O)NC7=C(C(=C(C(=C7Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)[O-])C(CCC(=O)NCC(=O)NC8=CC=C(C=C8)C(=O)NC9=CC=C(C=C9)C(=O)NCC(=O)NC1=C(C(=C(C(=C1Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)[O-])C(CCC(=O)NCC(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=C(C=C1)C(=O)NCC(=O)NC1=C(C(=C(C(=C1Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)[O-].[Na+].[Gd+3]	XNFDWYNVYFCKRC-VRFCVXBVSA-J	Yes	NA	6495.878	0
5376617	2-[(E)-2-(3-nitrophenyl)vinyl]quinoline			C17H12N2O2	C1=CC=C2C(=C1)C=CC(=N2)C=CC3=CC(=CC=C3)[N+](=O)[O-]	URIXDBULDXTIHZ-CSKARUKUSA-N	No	4.3	276.09	0
121494115	Miravirsen sodium salt			C156H181N49Na14O83P14S14	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)([O-])OC3C4C(OC3(CO4)COP(=S)([O-])OC5CC(OC5COP(=S)([O-])OC6C7C(OC6(CO7)CO)N8C=C(C(=NC8=O)N)C)N9C=CC(=NC9=O)N)N1C=NC2=C1N=CN=C2N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC12COC(C1OP(=S)([O-])OCC13COC(C1OP(=O)(OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC4=C1N=CN=C4N)OP(=S)([O-])OCC14COC(C1OP(=S)([O-])OCC1C(CC(O1)N1C=NC5=C1N=CN=C5N)OP(=S)([O-])OCC15COC(C1OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC16COC(C1OP(=S)([O-])OCC17COC(C1O)C(O7)N1C=C(C(=NC1=O)N)C)C(O6)N1C=C(C(=NC1=O)N)C)C(O5)N1C=C(C(=NC1=O)N)C)C(O4)N1C=C(C(=NC1=O)N)C)[S-])C(O3)N1C=C(C(=O)NC1=O)C)C(O2)N1C=NC2=C1N=C(NC2=O)N.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	CXWPTNOTDDVZHE-RNFDLKLBSA-A	Yes	NA	5272.247	0
3032792	Thiophanate	C18918		C14H18N4O4S2	CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC	YFNCATAIYKQPOO-UHFFFAOYSA-N	No	3.3	370.077	0
71591987	4',5,7-Trihydroxy-3',5'-dimethoxyflavone			C18H16O6	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3C2)O)O	MPFORYWXTDFOTN-UHFFFAOYSA-N	No	2.8	328.095	0
493376	53350-26-8			C20H20O7	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)OC	GIKVSFNAEBQLGB-UHFFFAOYSA-N	No	3	372.121	0
77274	Buzepide			C22H28N2O	C1CCCN(CC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N	SLJXUJZUTPFXRJ-UHFFFAOYSA-N	No	3.8	336.22	0
27206	Buzepide methiodide			C23H31IN2O	C[N+]1(CCCCCC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N.[I-]	HMFBCJNMIYZRKQ-UHFFFAOYSA-N	Yes	NA	478.148	0
60608	34562-97-5			C10H12N2O3	C1=CC(=CN=C1)C(=O)NCCCC(=O)O	NAJVRARAUNYNDX-UHFFFAOYSA-N	No	-0.4	208.085	0
20757	Dicyclohexyl ether			C12H22O	C1CCC(CC1)OC2CCCCC2	OCDXZFSOHJRGIL-UHFFFAOYSA-N	No	3.7	182.167	0
129701965	toluidine diisocyanate			C9H7N3O2	CC1=C(C(=C(C=C1)N)N=C=O)N=C=O	FCOXLJWJUQDFKZ-UHFFFAOYSA-N	No	3.2	189.054	0
10266117	Tricostatin			C16H20N2O3	CC(C=CC=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C	WCAWZARVUUEHRX-FRKDHNBESA-N	No	2.1	288.147	0
93187	1-methyleneurea			C2H4N2O	C=NC(=O)N	DSKJXGYAJJHDOE-UHFFFAOYSA-N	No	0.7	72.032	0
54295913	Diphenylalanine			C15H15NO2	CC(C(=O)O)N(C1=CC=CC=C1)C2=CC=CC=C2	SAUDSWFPPKSVMK-LBPRGKRZSA-N	No	3.6	241.11	0
182264	Inotodiol			C30H50O2	CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC=C(C)C)O	KKWJCGCIAHLFNE-UJHWODAZSA-N	No	7.8	442.381	0
233185	Ergosterol peroxide			C28H44O3	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C24C=CC5(C3(CCC(C5)O)C)OO4)C	VXOZCESVZIRHCJ-SSMQBEIBSA-N	No	6.7	428.329	0
12303287	Citromitin		HMDB0037313	C21H24O8	COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC	LTRBUBSPQISFFL-UHFFFAOYSA-N	No	2.7	404.147	0
108027	DMBA-3,4-diol			C20H18O2	CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC(C3O)O	YZIIKMBFHLJAFT-UHFFFAOYSA-N	No	3.7	290.131	0
23709079	Trexima			C32H40N3NaO9S	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C.C(CC(=O)O)C(=O)O.[Na+]	IGRAQVLKCQVBQA-DBQHITQZSA-M	Yes	NA	665.238	0
8844	DIETHYL ADIPATE	C14566		C10H18O4	CCOC(=O)CCCCC(=O)OCC	VIZORQUEIQEFRT-UHFFFAOYSA-N	No	1.3	202.121	0
7784	DIBUTYL ADIPATE	C14253		C14H26O4	CCCCOC(=O)CCCCC(=O)OCCCC	XTJFFFGAUHQWII-UHFFFAOYSA-N	No	3.1	258.183	0
8831	DIISOBUTYL ADIPATE	C14260	HMDB0041618	C14H26O4	CC(C)COC(=O)CCCCC(=O)OCC(C)C	RDOFJDLLWVCMRU-UHFFFAOYSA-N	No	3.2	258.183	0
33934	Diisooctyl phthalate	C14577		C24H38O4	CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C	IJFPVINAQGWBRJ-UHFFFAOYSA-N	No	8.5	390.277	0
16130644	Tifuvirtide			C235H341N57O67	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCC(=O)O)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)NC(CC8=CC=CC=C8)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC9=CNC1=CC=CC=C19)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C	ZFEAMMNVDPDEGE-LGRGJMMZSA-N	No	-15.9	5035.51	0
129827014	thiopental urethane			C6H11NO3S	CCCC(C=O)(OC(=O)N)S	SURAOTCMYQNLDP-UHFFFAOYSA-N	No	0.6	177.046	0
193746	Desferri-ferricrocin			C28H47N9O13	CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CO)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O	JXJRJDNSPWNZOK-CMOCDZPBSA-N	No	-4.8	717.329	0
134772	84467-54-9			C15H22ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N	WQSACWZKKZPCHN-UHFFFAOYSA-N	No	4.5	251.144	0
101630621	K-203			C27H28N6O6S	COC1=CC(=CC(=C1OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N)OC)CC4=CN=C(N=C4N)N	FRMSNMUBEQUGIZ-UHFFFAOYSA-N	No	1.6	564.179	0
5316250	Cycloheterophyllin		HMDB0030685	C30H30O7	CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C(OC5=CC(=C(C=C54)O)O)C=C(C)C)O)C=CC(O2)(C)C)C	ZZPIXEJZTXAVCX-UHFFFAOYSA-N	No	6.8	502.199	0
5481962	Artonin E		HMDB0035186	C25H24O7	CC(=CCC1=C(OC2=C3C=CC(OC3=CC(=C2C1=O)O)(C)C)C4=CC(=C(C=C4O)O)O)C	HDHRTQZSBFUBMJ-UHFFFAOYSA-N	No	5.2	436.152	0
129844571	2',4'-dihydroxy-4-methoxy-3'-prenyldihydrochalcone			C21H24O4	CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2CC=C(C=C2)OC)O)C	YPLPGWCOVZMMHS-UHFFFAOYSA-N	No	5.2	340.167	0
10342859	cycloartobiloxanthone			C25H22O7	CC1(C=CC2=C3C(=C(C=C2O1)O)C(=O)C4=C(O3)C5=C6C(C4)C(OC6=C(C=C5O)O)(C)C)C	OCZFLOUWXXGBPC-UHFFFAOYSA-N	No	4	434.137	0
9854967	Mono-(6-Amino-6-deoxy)-Beta-cyclodextrin			C42H71NO34	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)N	OZBFLQITCMCIOY-FOUAGVGXSA-N	No	-15.3	1133.386	0
68147230	hydroxyestradiol			C18H24O3	CC12CCC3C(C1CCC2O)CCC4=CC(=CC(=C34)O)O	BSBWEXLXIOSMDG-NZEYMJGSSA-N	No	3.7	288.173	0
33470	2-(methylsulfanyl)-1,3,5-triazine			C4H5N3S	CSC1=NC=NC=N1	WOPHAXVWACNHPM-UHFFFAOYSA-N	No	0.8	127.02	0
12310757	SCHEMBL3183521			C21H22O7	CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O)O	VAYWXTLNNGACLF-UHFFFAOYSA-N	No	3.4	386.137	0
6450960	Retinoyl-AZT			C30H39N5O5	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-])C)C	FNLXKGSFJRRFGO-CSQKMGDZSA-N	No	6.8	549.295	0
8445	2-Methoxy-5-methylaniline	C19216		C8H11NO	CC1=CC(=C(C=C1)OC)N	WXWCDTXEKCVRRO-UHFFFAOYSA-N	No	1.7	137.084	0
44153045	Fim 2			C49H36N4O10	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC(=C5)C(=O)NCCCN6C=C(C7=CC=CC=C76)C8=C(C(=O)NC8=O)C9=CN(C1=CC=CC=C19)C)C(=O)O3	JWPRTLPEVKPSEG-UHFFFAOYSA-N	No	5.7	840.243	0
5317803	Gomisin H	C17820		C23H30O7	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)O)OC)OC	NLJJSPKWNBUDNS-MYODQAERSA-N	No	3.7	418.199	0
44575225	angeloylgomisin			C28H36O8	CC=C(C)C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C	ZSAUXCVJDYCLRS-GDNBJRDFSA-N	No	5	500.241	0
26204131	Angeloylgomisin H			C28H36O8	CC=C(C)C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C	ZSAUXCVJDYCLRS-XSIRQHFTSA-N	No	5	500.241	0
10297065	Toltrazuril sulfoxide			C18H14F3N3O5S	CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)C(F)(F)F	QWKYIPKCLAUFCM-UHFFFAOYSA-N	No	2.9	441.061	0
2325	Benoxathian			C19H23NO4S	COC1=C(C(=CC=C1)OC)OCCNCC2CSC3=CC=CC=C3O2	QAUVAHYHKLRJCQ-UHFFFAOYSA-N	No	3.4	361.135	0
10176764	Dianicline			C13H16N2O	C1CN2CCC3(C2)C1OC4=C(C3)N=CC=C4	SUPRUPHAEXPGPF-QWHCGFSZSA-N	No	1.4	216.126	0
132471437	binapthyl diselenide			C20H12Se2	C1=CC=C2C(=C1)C=CC3=C2C4=C(C=CC5=CC=CC=C54)[Se][Se]3	YWLDNRFQBUIAGS-UHFFFAOYSA-N	No	NA	411.927	0
5353523	Dicethiamine			C18H26N4O6S	CCOC(=O)OCCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SC(=O)OCC	YBROOZNJUDHTGE-NTCAYCPXSA-N	No	2.1	426.157	0
3035267	Dicethiamine hydrochloride			C18H27ClN4O6S	CCOC(=O)OCCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SC(=O)OCC.Cl	LIOJHMDIELWKFZ-OBBOLZQKSA-N	Yes	NA	462.134	0
5280682	Ayanin	C04444		C18H16O7	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O	KPCRYSMUMBNTCK-UHFFFAOYSA-N	No	3.1	344.09	0
192402	Chromium dinicotinate			C12H15CrN2O8	C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].O.O.O.[OH-].[Cr+3]	JZWMLLAQSWZDKL-UHFFFAOYSA-K	Yes	NA	367.023	0
4739264	pyridine-3,5-dicarboxylate			C7H3NO4-2	C1=C(C=NC=C1C(=O)[O-])C(=O)[O-]	MPFLRYZEEAQMLQ-UHFFFAOYSA-L	No	1.2	165.006	-2
422830	dithiocarbonic acid			CH2OS2	C(=O)(S)S	SKOLWUPSYHWYAM-UHFFFAOYSA-N	No	0.9	93.955	0
11517357	PABA/NO			C16H16N6O8	CNC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])ON=[N+](N(C)C)[O-]	DZJYJYAXGBNEMK-PYCFMQQDSA-N	No	3.4	420.103	0
6957986	Fmoc-Tyr-OH			C24H21NO5	C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC=C(C=C4)O)C(=O)O	SWZCTMTWRHEBIN-QFIPXVFZSA-N	No	4.3	403.142	0
3013626	H-GLY-PRO-GLY-OH			C9H15N3O4	C1CC(N(C1)C(=O)CN)C(=O)NCC(=O)O	NSVOVKWEKGEOQB-LURJTMIESA-N	No	-4.8	229.106	0
456396	H-Gly-Pro-Gly-NH2			C9H16N4O3	C1CC(N(C1)C(=O)CN)C(=O)NCC(=O)N	JWWLMJFURJYNEX-LURJTMIESA-N	No	-3.2	228.122	0
10313073	alpha-hydroxy-glycineamide			C2H6N2O2	C(C(=O)N)(N)O	INSITUAMMWMRDA-UHFFFAOYSA-N	No	-2.3	90.043	0
19366304	NGB 2904			C28H30Cl3N3O	C1CN(CCN1CCCCNC(=O)C2=CC3=C(C=C2)C4=CC=CC=C4C3)C5=C(C(=CC=C5)Cl)Cl.Cl	PFIWYJNBKGCVFM-UHFFFAOYSA-N	Yes	NA	529.145	0
9891901	NGB-2904			C28H29Cl2N3O	C1CN(CCN1CCCCNC(=O)C2=CC3=C(C=C2)C4=CC=CC=C4C3)C5=C(C(=CC=C5)Cl)Cl	YJPWVCIGSHWNON-UHFFFAOYSA-N	No	6.4	493.169	0
29170	Of 2448			C18H25ClN2O	CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CCC[NH+](C)C.[Cl-]	SSWXLXKQGKIYKE-UHFFFAOYSA-N	Yes	NA	320.166	0
80456	6-Chloronicotinamide			C6H5ClN2O	C1=CC(=NC=C1C(=O)N)Cl	ZIJAZUBWHAZHPL-UHFFFAOYSA-N	No	2	156.009	0
7206	94-80-4			C12H14Cl2O3	CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl	UQMRAFJOBWOFNS-UHFFFAOYSA-N	No	4.4	276.032	0
124202090	Urolithin A-O-glucuronide		HMDB0029222	C19H16O10	C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	KXBXNRJGUDTJQS-UHFFFAOYSA-N	No	0.8	404.074	0
53936469	6-thioguanosine diphosphate		HMDB0060874	C10H15N5O10P2S	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=S)N	IUTNWRFYTFZSEK-UUOKFMHZSA-N	No	-3.9	459.001	0
29961	AB-15			C11H18Cl2N2O	C1CC1[NH2+]CC(C2=CC(=CC=C2)[NH3+])O.[Cl-].[Cl-]	VZLBEFWQZSHRPV-UHFFFAOYSA-N	Yes	NA	264.08	0
164359	heptopyranosyl-(1-			C77H142NO27P	CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC(C=O)C(C(C(COC1(CC(C(C(O1)C(CO)O)OC2C(C(C(C(O2)C(CO)O)O)O)O)O)C(=O)O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	PGLGZCRDMQJGFS-UHFFFAOYSA-N	No	14.9	1543.951	0
19977529	dihydroxyphenylacetaldehyde			C8H8O3	C1=CC=C(C=C1)C(C=O)(O)O	KUZSVETULYBCPD-UHFFFAOYSA-N	No	0	152.047	0
102200539	Hydroxysafflower yellow A			C27H32O18	C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	BQKAMCSHYODWLH-GULDIDOESA-N	No	-2.9	644.159	0
16130484	Ranalexin			C97H167N23O22S3	CCC(C)C(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C)C(C)C)C(C)O)CCCCN)CCCCN)C(=O)O)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)N	NSOITZIGPJTCMQ-KCXFZFQESA-N	No	1.4	2103.185	0
5497105	Geranylgeranyl diphosphate			C20H33O7P2-3	CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C)C)C)C	OINNEUNVOZHBOX-QIRCYJPOSA-K	No	4.2	447.17	-3
23663969	CEFPIRAMIDE SODIUM	"C13376;D01904"		C25H23N8NaO7S2	CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]	RIWWMGQFMUUYIY-ALLHVENQSA-M	Yes	NA	634.103	0
54210112	threonine pyruvate			C7H11NO5	CC(C(C(=O)O)N)OC(=O)C(=O)C	PVJADZQYWZQYBF-UHNVWZDZSA-N	No	-3.2	189.064	0
59723793	cpsi-1306			C15H16F2N2O3	C1COCCN1C(=O)CC2CC(=NO2)C3=C(C=C(C=C3)F)F	GUWOSEVHCSNYFK-UHFFFAOYSA-N	No	1.1	310.113	0
3247060	4beta-Hydroxycholesterol		HMDB0013643	C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-JSAMMMMSSA-N	No	7.4	402.35	0
9851774	Naphthoquine phosphate			C24H34ClN3O9P2	CC(C)(C)NCC1=CC(=C2CCCCC2=C1O)NC3=C4C=CC(=CC4=NC=C3)Cl.OP(=O)(O)O.OP(=O)(O)O	QTYPWHKJEDCDNH-UHFFFAOYSA-N	Yes	NA	605.146	0
123808	63741-13-9			C32H24N2O6S2	C1=CC=C(C=C1)NC2=C3C(=C(C=C2)C4=C5C=CC=C(C5=C(C=C4)NC6=CC=CC=C6)S(=O)(=O)O)C=CC=C3S(=O)(=O)O	SBYQPEKNMQWJQO-UHFFFAOYSA-N	No	6.6	596.108	0
6364575	Pinacyanol chloride	D05672		C25H25ClN2	CCN1C(=CC=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[Cl-]	FVMNARAKYNRZID-UHFFFAOYSA-M	Yes	NA	388.171	0
210808	2-Amino-N-(2,6-diethylphenyl)-4-methyl-5-thiazolecarboxamide			C15H19N3OS	CCC1=C(C(=CC=C1)CC)NC(=O)C2=C(N=C(S2)N)C	SFJYLCPNDMGUJU-UHFFFAOYSA-N	No	3.8	289.125	0
8256	TRIBROMOACETALDEHYDE			C2HBr3O	C(=O)C(Br)(Br)Br	YTGSYRVSBPFKMQ-UHFFFAOYSA-N	No	2.1	279.756	0
16132243	Sinapultide			C126H238N26O22	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)N	QSIRXSYRKZHJHX-TWXHAJHVSA-N	No	11.9	2468.834	0
9933752	ZD-1611			C22H24N4O5S	CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)CC(C)(C)C(=O)O	CDBNTQYPMBJKQZ-UHFFFAOYSA-N	No	2.6	456.147	0
19283	DIUNDECYL PHTHALATE			C30H50O4	CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC	QQVHEQUEHCEAKS-UHFFFAOYSA-N	No	12.3	474.371	0
3921152	D-64131			C16H13NO2	COC1=CC2=C(C=C1)NC(=C2)C(=O)C3=CC=CC=C3	ICMIJSRDISNKOC-UHFFFAOYSA-N	No	3.7	251.095	0
92043553	JASMINE OIL			C10H16	CC=CCC1=C(CCC1)C	QUQOZOBHIUEDSV-ARJAWSKDSA-N	No	2.7	136.125	0
502241	AC1L9W3C			C11H11F2IO3	C1C(C(OC1C2=CC(=C(C=C2F)F)I)CO)O	MMEFZKHZSTYJFA-HBNTYKKESA-N	No	1.9	355.972	0
45358348	442847-69-0			C18H22ClN3O6S	CC(C1C2CC(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])SCCN)O.Cl	BCBCYQNULZNYOZ-BJUUEFAVSA-N	Yes	NA	443.092	0
91819933	GGMeSeCys			C9H15N2O5Se-	C[Se]CC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]	IEFQLTYCECVOLL-WDSKDSINSA-M	No	NA	311.015	-1
134340	Lanthionine ketimine		HMDB0004823	C6H7NO4S	C1C(N=C(CS1)C(=O)O)C(=O)O	XIVVIYYWXOMYOD-UHFFFAOYSA-N	No	-0.2	189.01	0
16214875	Selumetinib sulfate	D10024		C17H17BrClFN4O7S	CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO.OS(=O)(=O)O	GRKFGZYYYYISDX-UHFFFAOYSA-N	Yes	NA	553.967	0
66424	17beta-Estradiol glucuronide		HMDB0010317	C24H32O8	CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	MTKNDAQYHASLID-RNFKDHMMSA-N	No	2.7	448.21	0
9852573	Alvespimycin hydrochloride	D06554		C32H49ClN4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC.Cl	DFSYBWLNYPEFJK-IHLRWNDRSA-N	Yes	NA	652.324	0
70691022	bromotetrandrine			C40H45BrN2O6	CC12CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5(C6=C(CCN5C)C(=C(C(=C6OC7=C(C=C(C1=C7)CCN2C)OC)OC)OC)Br)C)OC	VGZKGYKDQBWBNQ-ZAQUEYBZSA-N	No	7.7	728.246	0
9946216	SCHEMBL936468			C14H25N3O7	C1CN(CCOCCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O	ZYJTZBXHBFJSKE-UHFFFAOYSA-N	No	-8.1	347.169	0
9823180	TC-2559			C12H18N2O	CCOC1=CN=CC(=C1)C=CCCNC	HFZDMKMXPGRKCK-GQCTYLIASA-N	No	1.7	206.142	0
242911	6634-56-6			C27H36N2O6	CC(CCC(=O)O)(C1=CC(=C(C=C1)O)CN2CCOCC2)C3=CC(=C(C=C3)O)CN4CCOCC4	JWNUBAIGCVTLMJ-UHFFFAOYSA-N	No	0	484.257	0
3082127	18274-81-2			C9H6OS3	C1=CC(=CC=C1C2=CC(=S)SS2)O	IWBBKLMHAILHAR-UHFFFAOYSA-N	No	2.4	225.958	0
5280385	Sinapine	C00933		C16H24NO5+	C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC	HUJXHFRXWWGYQH-UHFFFAOYSA-O	No	1.8	310.165	1
70620	Adipaldehyde			C6H10O2	C(CCC=O)CC=O	UMHJEEQLYBKSAN-UHFFFAOYSA-N	No	-0.2	114.068	0
11488729	pyridalyl			C18H14Cl4F3NO3	C1=CC(=NC=C1C(F)(F)F)OCCCOC2=C(C=C(C=C2Cl)OCC=C(Cl)Cl)Cl	AEHJMNVBLRLZKK-UHFFFAOYSA-N	No	7.1	490.965	0
109333	Mopso			C7H15NO5S	C1COCCN1CC(CS(=O)(=O)O)O	NUFBIAUZAMHTSP-UHFFFAOYSA-N	No	-4.1	225.067	0
656504	Galactosylglycerol		HMDB0006790	C9H18O8	C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)O	NHJUPBDCSOGIKX-VGPGGAHRSA-N	No	-3.4	254.1	0
129663780	2-methyl-3-hydroxybutyrylcarnitine			C12H23NO5	CC(C(C)O)C(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	ALEHQUVOXVDBJC-UHFFFAOYSA-N	No	-0.4	261.158	0
22609888	MK 0343			C19H17F2N7O	CN1C(=NC=N1)COC2=NN3C(=NN=C3C4=C(C=CC=C4F)F)C=C2C5CCC5	GOIFCXRIFSYPFG-UHFFFAOYSA-N	No	3	397.146	0
22386380	Imidazotriazine			C4H3N5	C1=C2C(=NN=N1)N=CN2	XZLIYCQRASOFQM-UHFFFAOYSA-N	No	-0.8	121.039	0
102573108	Reactive Brilliant			C25H14Cl2N7Na3O10S3	C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)[O-])NC4=NC(=NC(=N4)NC5=CC(=CC=C5)Cl)Cl)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]	RCEHPFBRZAVPIC-UHFFFAOYSA-K	Yes	NA	806.903	0
49852413	N(epsilon)-(carboxyethyl)lysine			C9H18N2O4	C(CCNCCC(=O)O)CC(C(=O)O)N	SPBWCBIQZFYDOE-UHFFFAOYSA-N	No	-5.3	218.127	0
5490298	Luteolin-7,3'-di-O-gflucoside			C27H30O16	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	BISZYPSIZGKOFA-IPOZFMEPSA-N	No	-1.3	610.153	0
11779786	Methyl Gerfelin			C16H16O6	CC1=CC(=C(C(=C1)OC2=CC(=C(C(=C2)C)C(=O)OC)O)O)O	BLXSEOJIXHWXQJ-UHFFFAOYSA-N	No	3.5	304.095	0
6918218	Faropenem daloxate	D08919		C17H19NO8S	CC1=C(OC(=O)O1)COC(=O)C2=C(SC3N2C(=O)C3C(C)O)C4CCCO4	JQBKWZPHJOEQAO-DVPVEWDBSA-N	No	0.9	397.083	0
11753159	AZD-3778			C24H29Cl2N3O4S	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)OC4=CC(=C(C=C4)Cl)Cl	QVLZVRFIGXNZMN-UHFFFAOYSA-N	No	5.1	525.126	0
5284649	17817-31-1	C14314	HMDB0031715	C15H10O5	C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O	GYLUFQJZYAJQDI-UHFFFAOYSA-N	No	2.1	270.053	0
5281801	Orobol	C10510	HMDB0041658	C15H10O6	C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O	IOYHCQBYQJQBSK-UHFFFAOYSA-N	No	2.3	286.048	0
98075	4-Chloro-1,3-dioxolan-2-one			C3H3ClO3	C1C(OC(=O)O1)Cl	OYOKPDLAMOMTEE-UHFFFAOYSA-N	No	-0.1	121.977	0
5388925	SANGLIFEHRIN A			C60H91N5O13	CCC1CC(C2(C(C(C(C(O2)CC(C(C)CCC=CC=C(C)C3CC=CC=CC(C(C(C(C(=O)NC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)O3)CC5=CC(=CC=C5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C	ONJZYZYZIKTIEG-CFBQITSMSA-N	No	7.3	1089.661	0
101741	Cholesterol Butyrate			C31H52O2	CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	CKDZWMVGDHGMFR-GTPODGLVSA-N	No	9.9	456.397	0
53627796	cyclopropenyl			C3H3	C1C=[C]1	WRZQDSZUHZJIHC-UHFFFAOYSA-N	No	1.1	39.023	0
5355079	6174-86-3			C10H7ClO3	CC1=C(C(=O)OC2=C1C=CC(=C2)O)Cl	ODZHLDRQCZXQFQ-UHFFFAOYSA-N	No	2.3	210.008	0
3849	292632-98-5			C39H52N4O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O	MURCDOXDAHPNRQ-UHFFFAOYSA-N	No	5.9	672.389	0
70678828	Delta9-tetrahydrocannabinolate			C22H29O4-	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)[O-]	UCONUSSAWGCZMV-HZPDHXFCSA-M	No	7.7	357.207	-1
736942	16944-60-8			C7H12N2O2	CC(C)C1C(=O)NCC(=O)N1	IULFBTHVPRNQCG-LURJTMIESA-N	No	0.1	156.09	0
22211628	cholesta-8,14-dien-3beta-ol			C27H44O	CC(C)CCCC(C)C1CC=C2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C	AWBZPJQUWZBRII-BJHTWKIPSA-N	No	7.4	384.339	0
64765	Sibutramine hydrochloride monohydrate	D02571		C17H29Cl2NO	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C.O.Cl	KFNNPQDSPLWLCX-UHFFFAOYSA-N	Yes	NA	333.163	0
6603897	158985-08-1			C18H19IN4	C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)I	OOEUHRGMLFVKQO-UHFFFAOYSA-N	No	3.4	418.065	0
135420611	2-(Dimethylamino)-5,6-dimethyl-1H-pyrimidin-4-one	C10916		C8H13N3O	CC1=C(N=C(NC1=O)N(C)C)C	MUEHLDAHWSCFAG-UHFFFAOYSA-N	No	0	167.106	0
9819225	2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid		HMDB0039438	C21H22O4	CC(=CCC1=C(C=C(C(=C1O)C(=O)O)C=CC2=CC=CC=C2)OC)C	XPDYDSQPCFQSLH-ZHACJKMWSA-N	No	5.8	338.152	0
78091652	3-hydroxy-4-prenyl-5-methoxystilbene-2-carboxylic acid			C21H22O4	CC(=CCC1=C(C=C(C(=C1O)C(=O)O)C=CC2=CC=CC=C2)OC)C	XPDYDSQPCFQSLH-UHFFFAOYSA-N	No	5.8	338.152	0
4825	pimpinellin	C09285		C13H10O5	COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC	BQPRWZCEKZLBHL-UHFFFAOYSA-N	No	2.3	246.053	0
135290	3-Hydroxycarbamazepine	C16602	HMDB0060653	C15H12N2O2	C1=CC=C2C(=C1)C=CC3=C(N2C(=O)N)C=C(C=C3)O	QQCFBZCATDIWTH-UHFFFAOYSA-N	No	2.1	252.09	0
142407	Sulfine			CH2OS	C=S=O	IWOKCMBOJXYDEE-UHFFFAOYSA-N	No	1.2	61.983	0
6643	4-tert-Amylphenol	C14226		C11H16O	CCC(C)(C)C1=CC=C(C=C1)O	NRZWYNLTFLDQQX-UHFFFAOYSA-N	No	3.9	164.12	0
6076814	Sodium hydrogen fumarate	D09832		C4H3NaO4	C(=CC(=O)[O-])C(=O)O.[Na+]	VRVKOZSIJXBAJG-TYYBGVCCSA-M	Yes	NA	137.993	0
3157467	93138-61-5			C12H18N2	C1CN(CC1CN)CC2=CC=CC=C2	SUAKIVNGQVUKJA-UHFFFAOYSA-N	No	1.2	190.147	0
10964510	methyl 2-cyano-2-methylpropanoate			C6H9NO2	CC(C)(C#N)C(=O)OC	TZPHOIMASXVLQZ-UHFFFAOYSA-N	No	0.9	127.063	0
131100	Org-9935			C15H16N2O3S	CC1CC(=O)NN=C1C2=CC3=CC(=C(C=C3S2)OC)OC	KIYDKXDCNSPKQQ-UHFFFAOYSA-N	No	2.8	304.088	0
7863	Acetaldoxime			C2H5NO	CC=NO	FZENGILVLUJGJX-UHFFFAOYSA-N	No	-0.1	59.037	0
71352	129938-20-1	D03649		C21H24ClNO	CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3.Cl	IHWDIQRWYNMKFM-BDQAORGHSA-N	Yes	NA	341.155	0
13450	Terbutryn	C18811		C10H19N5S	CCNC1=NC(=NC(=N1)SC)NC(C)(C)C	IROINLKCQGIITA-UHFFFAOYSA-N	No	3.7	241.136	0
57387656	Vitexin-4''-o-glucoside			C27H30O16	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	FHPGRJSWCJSVEN-OWNIHXIWSA-N	No	-1.1	610.153	0
10026128	629664-81-9	D08277		C25H24F2N2O3	CC(C)OC(=O)C1=CN(CC(C2=C1NC3=CC=CC=C32)(C)C)C(=O)C4=CC(=C(C=C4)F)F	INASOKQDNHHMRE-UHFFFAOYSA-N	No	5.1	438.175	0
66694474	tetrahydroazepinoindole			C12H12N2	C1CNC2=C3C=CC=CN=C3C=CC21	VOKHNQLNPTWRPI-UHFFFAOYSA-N	No	1.7	184.1	0
21632954	methyl ganoderate A			C31H46O7	CC(CC(=O)CC(C)C(=O)OC)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O	GBFBBVYGZAABTI-LEEGDDNGSA-N	No	2.5	530.324	0
14109375	lucidenic acid A			C27H38O6	CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C	INIPQDKLXQHEAJ-NCQSLMINSA-N	No	2.1	458.267	0
25070693	KAT-681			C24H21FNNaO6	CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)F)O)C)NC(=O)CC(=O)[O-].[Na+]	WIAUUVBWUTVDDD-UHFFFAOYSA-M	Yes	NA	461.125	0
104945	(4xi)-n-cyclohexyladenosine			C16H23N5O4	C1CCC(CC1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SZBULDQSDUXAPJ-WXURJZIFSA-N	No	1.4	349.175	0
5388977	Trimebutine maleate	D01500		C26H33NO9	CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C.C(=CC(=O)O)C(=O)O	FSRLGULMGJGKGI-BTJKTKAUSA-N	Yes	NA	503.216	0
398940	7-chloro-N-[3-(2-nitroimidazol-1-yl)propyl]quinolin-4-amine			C15H14ClN5O2	C1=CC2=C(C=CN=C2C=C1Cl)NCCCN3C=CN=C3[N+](=O)[O-]	PDSVGSZYJOFNPR-UHFFFAOYSA-N	No	3	331.084	0
398939	4-(3-(2-nitro-1-imidazolyl)-propylamino)-7-chloroquinoline hydrochloride			C15H15Cl2N5O2	C1=CC2=C(C=CN=C2C=C1Cl)NCCCN3C=CN=C3[N+](=O)[O-].Cl	LWTUZIMLIKOKDI-UHFFFAOYSA-N	Yes	NA	367.06	0
592704	1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid			C7H7NO3	CN1C=C(C=CC1=O)C(=O)O	RGZCKPXTNJAWMR-UHFFFAOYSA-N	No	-0.4	153.043	0
51000598	O-linoleoylcarnitine			C25H45NO4	CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	MJLXQSQYKZWZCB-UTJQPWESSA-N	No	7.2	423.335	0
5281805	Pseudobaptigenin	C10522	HMDB0036616	C16H10O5	C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O	KNJNBKINYHZUGC-UHFFFAOYSA-N	No	2.6	282.053	0
6918331	Vofopitant			C21H23F3N6O	COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CNC3CCCNC3C4=CC=CC=C4	XILNRORTJVDYRH-HKUYNNGSSA-N	No	3.1	432.189	0
129628824	gonal			C18H28O	C1CC2CCC3C4CCCC4CCC3C2C(C1)C=O	DIFYHTVBKJHYKE-OUNRCAHPSA-N	No	5.6	260.214	0
25484	2-Propanol, 1-(2-methoxy-1-methylethoxy)-			C7H16O3	CC(COC(C)COC)O	WGYZMNBUZFHYRX-UHFFFAOYSA-N	No	-0.1	148.11	0
9815489	1-(1-methoxypropan-2-yloxy)propan-2-yl Acetate			C9H18O4	CC(COC)OCC(C)OC(=O)C	LAVARTIQQDZFNT-UHFFFAOYSA-N	No	0.7	190.121	0
11377211	(+)-gamma-Hbcd			C12H18Br6	C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br	DEIGXXQKDWULML-MOCCIAMBSA-N	No	7.1	641.645	0
11763618	UNII-1Q53DD47II			C12H18Br6	C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br	DEIGXXQKDWULML-PQTSNVLCSA-N	No	7.1	641.645	0
513917	Ethylenediaminetetraacetic dianhydride			C10H12N2O6	C1C(=O)OC(=O)CN1CCN2CC(=O)OC(=O)C2	POLIXZIAIMAECK-UHFFFAOYSA-N	No	-0.7	256.07	0
14707658	Oregonin			C24H30O10	C1C(C(C(C(O1)OC(CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O	AQRNEKDRSXYJIN-IRFILORWSA-N	No	0.5	478.184	0
102480309	AHI-1			C14H22O3	CC1CCCC(C1(C=CC=CC(=O)O)O)(C)C	XRNXMVZXLFUIQI-HZEUFOEUSA-N	No	2.9	238.157	0
559754	Tiloronoxim			C25H35N3O3	CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=NO)C=C(C=C3)OCCN(CC)CC	ZIOVESONCNMSKQ-UHFFFAOYSA-N	No	4.8	425.268	0
19472	tramazoline hydrochloride			C13H18ClN3	C1CCC2=C(C1)C=CC=C2[NH2+]C3=NCCN3.[Cl-]	RZOXEODOFNEZRS-UHFFFAOYSA-N	Yes	NA	251.119	0
131769965	Dihydromorphine-3-glucuronide		HMDB0060821	C23H29NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC3C(CC4)O	KCPRJVDBLLJBMF-FGCSHAJGSA-N	No	-2	463.184	0
102167816	SIFamide			C73H109N19O16	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C)N	FUPCZHCGSLNDJP-BXUUUUCXSA-N	No	-1.1	1507.83	0
66563540	Alogliptin / metformin			C22H32N10O2	CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N.CN(C)C(=N)N=C(N)N	MEJBHKKASWTUPL-XFULWGLBSA-N	Yes	NA	468.271	0
129677620	ferrous glycine			C2H3FeNO2	C(C(=O)O)N=[Fe]	PWRFIHYTNFZDMF-UHFFFAOYSA-N	No	NA	128.951	0
3035587	2-Iodohexadecanal			C16H31IO	CCCCCCCCCCCCCCC(C=O)I	HMBUZXLDGPYXCY-UHFFFAOYSA-N	No	7.8	366.142	0
101615222	JMV-431			C43H74N12O9	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NCC(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)OC(C)(C)C	HVLRZNSDCCVRSL-XDOXFWIVSA-N	No	-0.6	902.57	0
11570130	beta-lactotensin			C24H43N9O5	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CN=CN1)N	HXOFYGXGSKBHGL-GBBGEASQSA-N	No	-2.5	537.339	0
53800990	methylene bisacrylamide			C7H10N2O2	C(C=CC(=O)N)C=CC(=O)N	FIKFOOMAUXPBJM-UHFFFAOYSA-N	No	-0.8	154.074	0
63117	B 151			C17H16N2O	CCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C	UDHZAVFITRXCIU-UHFFFAOYSA-N	No	3	264.126	0
10320370	Rosarin			C20H28O10	C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O	IEBFEMIXXHIISM-YZOUKVLTSA-N	No	-1.4	428.168	0
4551	ns 2028			C9H5BrN2O3	C1C2=NOC(=O)N2C3=C(O1)C=CC(=C3)Br	MUDRLQRJCGJJTB-UHFFFAOYSA-N	No	2	267.948	0
11521822	Vabicaserin			C15H20N2	C1CC2CN3CCNCC4=C3C(=CC=C4)C2C1	NPTIPEQJIDTVKR-STQMWFEESA-N	No	2.5	228.163	0
2782918	83048-65-1			C13H13F17O3Si	CO[Si](CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC)OC	HJIMAFKWSKZMBK-UHFFFAOYSA-N	No	NA	568.036	0
5318556	Isoegomaketone		HMDB0036098	C10H12O2	CC(C)C=CC(=O)C1=COC=C1	XEYCZVQIOJGCNL-ONEGZZNKSA-N	No	2.3	164.084	0
9938544	UNII-2B68H6BWCX			C25H33Cl4N3O5	CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2O)Cl)OCCN3CCN(CC3)C)Cl.Cl.Cl	JUJAUEQJEWIWCQ-FJSYBICCSA-N	Yes	NA	597.114	0
78486	2-Nitropropene			C3H5NO2	CC(=C)[N+](=O)[O-]	GXEXLSDIVMVEFZ-UHFFFAOYSA-N	No	1.1	87.032	0
6450826	Pethoxamid			C16H22ClNO2	CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1	CSWIKHNSBZVWNQ-UHFFFAOYSA-N	No	3.5	295.134	0
14994	DINOTERB	C18671		C10H12N2O5	CC(C)(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]	IIPZYDQGBIWLBU-UHFFFAOYSA-N	No	3.4	240.075	0
128903	Spectrozyme-PL			C27H44N6O6	CCCCC(C(=O)N(C(=O)C(CCCCN)NC1=CC=C(C=C1)[N+](=O)[O-])C(=O)C(CC2CCC(CC2)O)N)N	IXNRIBJPEOUGGB-DIKMWTQISA-N	No	2.2	548.332	0
6442224	ONO-3403			C26H31N3O8S	CCOC(=O)CN(CC=C)C(=O)C(=CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=N)N)C.CS(=O)(=O)O	PKBZGVVSSNNHGY-INTLEYBYSA-N	Yes	NA	545.183	0
3050412	145413-90-7	C14730		C12H4Cl6O	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)O)Cl	KVRQWFNZIYFJRU-UHFFFAOYSA-N	No	6.9	375.836	0
85696921	3'-OH-CB-138			C12H4Cl6O	C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)O)Cl)Cl)Cl)Cl)Cl	IFMBZIUKIZYLED-UHFFFAOYSA-N	No	7	375.836	0
178007	4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl	C14382		C12H3Cl7O	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl	RPXRFGDJHIVRSM-UHFFFAOYSA-N	No	7.2	409.797	0
178006	158076-64-3	C14726		C12H3Cl7O	C1=C(C(=C(C(=C1Cl)O)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	NMAGXCAAKZMNOI-UHFFFAOYSA-N	No	7.5	409.797	0
14382042	2-chlorohexadecanol			C16H33ClO	CCCCCCCCCCCCCCC(CO)Cl	BIKPLELGZLSTBN-UHFFFAOYSA-N	No	7.4	276.222	0
4511	3,5-Dinitrobenzamide	D05191		C7H5N3O5	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N	UUKWKUSGGZNXGA-UHFFFAOYSA-N	No	0.8	211.023	0
134553	Lysergic acid methyl carbinolamide			C18H21N3O2	CC(NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C)O	WYTJZJPVCDWOOI-WPJLSRQMSA-N	No	1.9	311.163	0
10338	3-BUTENE-1,2-DIOL			C4H8O2	C=CC(CO)O	ITMIAZBRRZANGB-UHFFFAOYSA-N	No	-0.5	88.052	0
23304058	Acrylamid Acrylnitril			C6H8N2O	C=CC#N.C=CC(=O)N	ARQTVSWBVIWYSF-UHFFFAOYSA-N	Yes	NA	124.064	0
101394490	Sesaminol triglucoside			C38H48O22	C1C2C(COC2C3=CC4=C(C=C3OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OCO4)C(O1)C8=CC9=C(C=C8)OCO9	IJZGFTCXUSMUHI-CMBLSTHZSA-N	No	-3.2	856.264	0
5327686	MKC-1			C22H16N4O4	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=C4C=CC(=C5)[N+](=O)[O-])C	OVSKGTONMLKNPZ-UHFFFAOYSA-N	No	2.6	400.117	0
53477647	Fucalpha1-2Gal			C12H22O10	CC1C(C(C(C(O1)OC2C(C(C(OC2O)CO)O)O)O)O)O	VSRVRBXGIRFARR-QEOJKCTASA-N	No	-3.7	326.121	0
207515	AF 76			C22H24N6	C1CNC(C2=CC=CC=C21)C3(C4=NC(N=C3N4)N)C5C6=CC=CC=C6CCN5	GSWHSIKFRKXVIC-UHFFFAOYSA-N	No	0.4	372.206	0
9872609	Nastorazepide			C29H36N4O5	CC(C)(C)C(=O)CN1C2=CC=CC=C2N(CC(C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)O)C4CCCCC4	VIJCCFFEBCOOIE-JOCHJYFZSA-N	No	4.4	520.269	0
54722209	L-Ascorbyl 2,6-Dipalmitate			C38H68O8	CCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)OC(=O)CCCCCCCCCCCCCCC)O)O	TUYRNAGGIJZRNM-LBHUVFDKSA-N	No	14.1	652.491	0
14249030	58566-60-2			C16H35OPS	CCCCCCCCP(=S)(CCCCCCCC)O	CFYPKGFUEBPULG-UHFFFAOYSA-N	No	7.4	306.215	0
5370602	5-Methyl-2-phenyl-2-hexenal		HMDB0031855	C13H16O	CC(C)CC=C(C=O)C1=CC=CC=C1	YURDCJXYOLERLO-LCYFTJDESA-N	No	3.4	188.12	0
101857708	Triazolophane			C48H52N12	CC(C)(C)C1=CC2=CC(=C1)C3=CN(C4=CC(=CC(=C4)C(C)(C)C)N5C=C(C6=CC(=CC(=C6)C7=CN(C8=CC(=CC(=C8)N9C=C2N=N9)C(C)(C)C)N=N7)C(C)(C)C)N=N5)N=N3	AEKANQJBOUNVQE-UHFFFAOYSA-N	No	11	796.444	0
6473764	Diterpene alkaloid			C24H39NO4	CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)O)C	GMHWATCMBXIANN-KEGILDTHSA-N	No	3.1	405.288	0
129734702	ibuprofen sodium dihydrate			C13H25NaO6	CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-].O.O.O.O.[Na+]	LCJRSSDYXXCLJM-UHFFFAOYSA-M	Yes	NA	300.155	0
53480675	L-phenylalanyl-L-hydroxyproline		"HMDB0011176;HMDB0028996"	C14H18N2O4	C1C(CN(C1C(=O)O)C(=O)C(CC2=CC=CC=C2)N)O	WJSNJMXOBDSZDL-UHFFFAOYSA-N	No	-2.3	278.127	0
164509	Talampanel	"C13670;D02696"		C19H19N3O3	CC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3	JACAAXNEHGBPOQ-LLVKDONJSA-N	No	2.7	337.143	0
9831652	Anatibant	C20010		C34H36Cl2N6O5S	CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCCC4C(=O)NCCCNC(=O)C5=CC=C(C=C5)C(=N)N)Cl)C	XUHBBTKJWIBQMY-MHZLTWQESA-N	No	5	710.184	0
11778669	H-Gly-Pro-Hyp-OH			C12H19N3O5	C1CC(N(C1)C(=O)CN)C(=O)N2CC(CC2C(=O)O)O	SZEOBSAZWJLOGY-VGMNWLOBSA-N	No	-4.3	285.132	0
16102146	O-2050			C23H31NO4S	CC1=CCC2C(C1)C3=C(C=C(C=C3O)CC#CCCCNS(=O)(=O)C)OC2(C)C	DJTGGIYZQHHLGJ-RTBURBONSA-N	No	3.7	417.197	0
102590518	Quercetin-3-O-maltoside			C28H32O16	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)CC5C(C(C(C(O5)CO)O)O)O)O)O)O)O	QJFPITRVCIBARQ-PONFNDESSA-N	No	-1.2	624.169	0
13915963	Quercetin-3-O-gentiobioside			C27H30O17	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O	FDRQPMVGJOQVTL-HNCGGYICSA-N	No	-1.8	626.148	0
9833312	CHEMBL1087758			C20H22FN3O	CC1CC1CN2C(=C(C3=CN=NC(=C32)OCC4=CC=C(C=C4)F)C)C	NXPLYKRKIFPEOA-BLLLJJGKSA-N	No	3.7	339.175	0
129716266	N-glycolyl sialic acid			C13H21NO11	CC(=O)N(C1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O)C(=O)CO	OGAYXBGJKZFKLB-AHDKRJLLSA-N	No	-4.7	367.111	0
5352411	RETRORSINE			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-BASWHVEKSA-N	No	0.6	351.168	0
14257	Undecane		HMDB0031445	C11H24	CCCCCCCCCCC	RSJKGSCJYJTIGS-UHFFFAOYSA-N	No	5.6	156.188	0
20832750	Bleomycin hydrochloride			C55H85ClN17O21S3+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.Cl	BODDZCXQPQPRES-OYALTWQYSA-O	Yes	NA	1450.496	1
3084030	Barium manganate			BaMnO4	[O-][Mn](=O)(=O)[O-].[Ba+2]	ZZCNKSMCIZCVDR-UHFFFAOYSA-N	Yes	NA	256.823	0
160932	manganate			MnO4-2	[O-][Mn](=O)(=O)[O-]	LBSANEJBGMCTBH-UHFFFAOYSA-N	No	NA	118.918	-2
100199	Burchellin			C20H20O5	CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4	SOLJFAQVSWXZEQ-UHFFFAOYSA-N	No	3.8	340.131	0
3056529	1-(3-Methyl-1-phenylbutyl)piperidine hydrochloride			C16H26ClN	CC(C)CC(C1=CC=CC=C1)N2CCCCC2.Cl	BVRYQKSOMOBKND-UHFFFAOYSA-N	Yes	NA	267.175	0
9857253	SCHEMBL6450951			C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-YISWTCPOSA-N	No	4.2	292.24	0
196331	PF 50			C56H65N7O8	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45.CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	XURQZIBTFJHPOR-QJPWSZLZSA-N	Yes	NA	963.489	0
24816385	YS121			C20H26ClN3O2S	CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NC2=CC=CC(=C2C)C	HVJBWTVMRIOTEL-UHFFFAOYSA-N	No	7.1	407.143	0
9875927	Modithromycin			C43H64N6O11	CCC1C(C2C(C(=NC(=O)C)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(OCC(=NOCC4=CN=C(C=C4)N5C=CC=N5)CO2)C)C)C)(C)O	WLGSYOKBEDVHQB-ZIJNRMRWSA-N	No	3.6	840.463	0
91886355	POTASSIUM ALGINATE			C12H16K2O13	C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)[O-])O)O)O)C(=O)[O-])O)O.[K+].[K+]	LAEKMUKVBJSQBM-CAWKZDFGSA-L	Yes	NA	445.987	0
12073149	2,4,6-Tribromodiphenyl ether			C12H7Br3O	C1=CC=C(C=C1)OC2=C(C=C(C=C2Br)Br)Br	TVZAPPGLBLTACB-UHFFFAOYSA-N	No	5.5	405.803	0
6440983	alpha-Doradexanthin			C40H54O3	CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C)(C)C)O	JKMGDISLOMKFOX-CHRGBVLDSA-N	No	10.7	582.407	0
16061231	Adonirubin	C15967		C40H52O3	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	OOUTWVMJGMVRQF-NWYYEFBESA-N	No	10.8	580.392	0
51075	2,3,3',4,5-PENTACHLOROBIPHENYL	C14365		C12H5Cl5	C1=CC(=CC(=C1)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	BQENMISTWGTJIJ-UHFFFAOYSA-N	No	6.9	325.88	0
5484292	malvidin-3-galactoside			C23H25O12+	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O	PXUQTDZNOHRWLI-XSEKTIEYSA-O	No	NA	493.135	1
16132446	Symlin			C171H269N51O53S2	CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)NC(=O)C4CCCN4C(=O)CNC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC6=CN=CN6)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(CCCCN)N	NRKVKVQDUCJPIZ-MKAGXXMWSA-N	No	-16.7	3949.94	0
2777972	3,3,3-Trifluoropropionic acid			C3H3F3O2	C(C(=O)O)C(F)(F)F	KSNKQSPJFRQSEI-UHFFFAOYSA-N	No	0.8	128.009	0
19991712	benzazepine hydrochloride			C10H10ClN	C1=CC=C2C(=C1)C=CC=CN2.Cl	ZYPGRYUBFLTFOC-UHFFFAOYSA-N	Yes	NA	179.05	0
40003	1'-Hydroxyestragole			C10H12O2	COC1=CC=C(C=C1)C(C=C)O	RUPMSBPCFQDMAY-UHFFFAOYSA-N	No	1.9	164.084	0
6336889	Titanium disilicide			Si2Ti	[Si]=[Ti]=[Si]	DFJQEGUNXWZVAH-UHFFFAOYSA-N	No	NA	103.902	0
185861	D-Homocysteic acid			C4H9NO5S	C(CS(=O)(=O)O)C(C(=O)O)N	VBOQYPQEPHKASR-GSVOUGTGSA-N	No	-3.6	183.02	0
3037883	6-Methylthiopurine ribonucleoside			C11H15N4O7PS	CC1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O	JZBDJXVVRLSRDO-IOSLPCCCSA-N	No	-2.3	378.04	0
5492328	CHEMBL46225			C15H21N3O3S	CC(C(=O)NCC(=O)N)NC(=O)C(CC1=CC=CC=C1)CS	AUJQAKJLNYFOHT-NUHJPDEHSA-N	No	0.1	323.13	0
9574904	UNII-0A7ED6UYQW			C10H11FN4OS	CC(=O)NC1=C(C=C(C=C1)C=NNC(=S)N)F	LPOOMGIKZQEQHR-WLRTZDKTSA-N	No	0.6	254.064	0
22991945	N-(2-Chloro-4-formylphenyl)acetamide			C9H8ClNO2	CC(=O)NC1=C(C=C(C=C1)C=O)Cl	QYQIJIARQRPZCA-UHFFFAOYSA-N	No	1	197.024	0
9575085	4-Acetamido-3-chlorobenzaldehyde thiosemicarbazone			C10H11ClN4OS	CC(=O)NC1=C(C=C(C=C1)C=NNC(=S)N)Cl	DLFXVTRFUJVREQ-WLRTZDKTSA-N	No	0.8	270.034	0
49973	2,3,7,8-TETRABROMODIBENZOFURAN			C12H4Br4O	C1=C2C3=CC(=C(C=C3OC2=CC(=C1Br)Br)Br)Br	HCSRVQXNLHZQNM-UHFFFAOYSA-N	No	6.8	483.695	0
86281	1,2,3,7,8-Pentabromodibenzofuran			C12H3Br5O	C1=C2C(=CC(=C1Br)Br)OC3=CC(=C(C(=C23)Br)Br)Br	QMKPILUKNSMQTD-UHFFFAOYSA-N	No	7.1	561.606	0
16678	2-tert-Butyl-6-methylphenol			C11H16O	CC1=C(C(=CC=C1)C(C)(C)C)O	BKZXZGWHTRCFPX-UHFFFAOYSA-N	No	3.6	164.12	0
29231	KERACYANIN	"C04491;D08097"		C27H31ClO15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.[Cl-]	ADZHXBNWNZIHIX-XYGAWYNKSA-N	Yes	NA	630.135	0
16150097	Human U-II			C62H86N14O17S2	CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(C)N	HIRFJZQJHUQOID-SYGGZGJOSA-N	No	-4.8	1362.574	0
96725	5094-33-7			C12H17NO6	C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O	MIAKOEWBCMPCQR-YBXAARCKSA-N	No	-1	271.106	0
15940245	UNII-52YTW6K39W			C36H53N7O6	CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5	BBAWEDCPNXPBQM-USXSPERKSA-N	No	4.2	679.406	0
18687754	CX157			C14H8F4O4S	C1=CC2=C(C=C1OCC(F)(F)F)OC3=C(S2(=O)=O)C=CC(=C3)F	PDIMOTRDGUQMNY-UHFFFAOYSA-N	No	3.5	348.008	0
9805430	Apadenoson	D03212		C23H30N6O6	CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)C#CCC4CCC(CC4)C(=O)OC)O)O	FLEVIENZILQUKB-DMJMAAGCSA-N	No	0.8	486.223	0
200103	Sertaconazole nitrate	D08510		C20H16Cl3N3O4S	C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]	HAAITRDZHUANGT-UHFFFAOYSA-N	Yes	NA	498.993	0
66890	Sulfaclozine	D08537		C10H9ClN4O2S	C1=CC(=CC=C1N)S(=O)(=O)NC2=CN=CC(=N2)Cl	QKLPUVXBJHRFQZ-UHFFFAOYSA-N	No	0.9	284.013	0
38988322	36861-47-9			C18H22O	CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C	HEOCBCNFKCOKBX-LBONJMQPSA-N	No	4.5	254.167	0
13833941	6alpha-hydroxyandrostenedione			C19H26O3	CC12CCC3C(C1CCC2=O)CC(C4=CC(=O)CCC34C)O	WVAMBAWFDOYFOD-BMSLSITRSA-N	No	1.5	302.188	0
3082130	3-OH-Androstene-6,17-dione			C19H26O3	CC12CCC3C(C1CCC2=O)CC(=O)C4=CC(CCC34C)O	ARAPFCZLRWLJAA-LZBOESDWSA-N	No	2.2	302.188	0
222794	6,17-dihydroxyandrost-4-en-3-one			C19H28O3	CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O	XSEGWEUVSZRCBC-UHFFFAOYSA-N	No	2	304.204	0
245	N-acetyllactosamine			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O	KFEUJDWYNGMDBV-UHFFFAOYSA-N	No	-4.7	383.143	0
4737557	2-pentanamidoacetic acid		HMDB0000927	C7H13NO3	CCCCC(=O)NCC(=O)O	NYZBWOSRZJKQAI-UHFFFAOYSA-N	No	0.5	159.09	0
68929	16-Epiestriol		HMDB0000347	C18H24O3	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O	PROQIPRRNZUXQM-ZMSHIADSSA-N	No	2.5	288.173	0
21236	L-Norleucine	C01933	HMDB0001645	C6H13NO2	CCCCC(C(=O)O)N	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	No	-1.5	131.095	0
256737	17-Epiestriol			C18H24O3	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O	PROQIPRRNZUXQM-PNVOZDDCSA-N	No	2.5	288.173	0
7909	4-Methyl-2-pentanone	"D04989;C19263"	HMDB0002939	C6H12O	CC(C)CC(=O)C	NTIZESTWPVYFNL-UHFFFAOYSA-N	No	1.3	100.089	0
440624	2-METHOXYESTRONE	C05299	HMDB0000010	C19H24O3	CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)OC)O	WHEUWNKSCXYKBU-QPWUGHHJSA-N	No	3.1	300.173	0
440732	4-Hydroxyphenylacetylglycine	C05596	HMDB0000735	C10H11NO4	C1=CC(=CC=C1CC(=O)NCC(=O)O)O	CPPDWYIPKSSNNM-UHFFFAOYSA-N	No	0.4	209.069	0
5282714	2-Octenoic acid			C8H14O2	CCCCCC=CC(=O)O	CWMPPVPFLSZGCY-VOTSOKGWSA-N	No	2.7	142.099	0
222865	Androstanedione	C00674	HMDB0000899	C19H28O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C	RAJWOBJTTGJROA-WZNAKSSCSA-N	No	3.6	288.209	0
15104	Selenocystine		HMDB0004122	C6H12N2O4Se2	C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N	JULROCUWKLNBSN-UHFFFAOYSA-N	No	NA	335.913	0
53477713	Cysteineglutathione disulfide		HMDB0000656	C13H22N4O8S2	C(CC(=O)NC(CSSCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N	BNRXZEPOHPEEAS-PPSBICQBSA-N	No	-7.7	426.088	0
439639	maltotetraose	C02052	HMDB0001296	C24H42O21	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O	LUEWUZLMQUOBSB-AYQJAVFRSA-N	No	-9	666.222	0
70278	3-ethylbenzene-1,2-diol	C06728	HMDB0040177	C8H10O2	CCC1=C(C(=CC=C1)O)O	UUCQGNWZASKXNN-UHFFFAOYSA-N	No	2	138.068	0
440235	N-Acetyl-D-glucosamine 6-sulfate	C04132	HMDB0000814	C8H15NO9S	CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O	WJFVEEAIYIOATH-FMDGEEDCSA-N	No	-3.5	301.047	0
16666	l-Menthol	"C00400;D00064"	HMDB0003352	C10H20O	CC1CCC(C(C1)O)C(C)C	NOOLISFMXDJSKH-KXUCPTDWSA-N	No	3	156.151	0
10297	(-)-Norephedrine	"C07911;C16719;D08368"		C9H13NO	CC(C(C1=CC=CC=C1)O)N	DLNKOYKMWOXYQA-CBAPKCEASA-N	No	0.8	151.1	0
11333	lactulose	"C07064;D00352"	HMDB0000740	C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O	JCQLYHFGKNRPGE-FCVZTGTOSA-N	No	-4.3	342.116	0
70143	N-Phenethylacetamide	C06746		C10H13NO	CC(=O)NCCC1=CC=CC=C1	MODKMHXGCGKTLE-UHFFFAOYSA-N	No	1.5	163.1	0
174174	ATROPINE	"C01479;D00113"	HMDB0014712	C17H23NO3	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	RKUNBYITZUJHSG-PJPHBNEVSA-N	No	1.8	289.168	0
864	dl-Thioctic acid	"C00725;D00086"		C8H14O2S2	C1CSSC1CCCCC(=O)O	AGBQKNBQESQNJD-UHFFFAOYSA-N	No	1.7	206.044	0
105024	L-selenomethionine	C05335		C5H11NO2Se	C[Se]CCC(C(=O)O)N	RJFAYQIBOAGBLC-BYPYZUCNSA-N	No	NA	196.996	0
439271	N-acetyllactosamine	C00611	HMDB0001542	C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O	KFEUJDWYNGMDBV-LODBTCKLSA-N	No	-4.7	383.143	0
207306	L-Selenocystine	C05704		C6H12N2O4Se2	C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N	JULROCUWKLNBSN-IMJSIDKUSA-N	No	NA	335.913	0
3126	2-Aminooctadecane-1,3-diol			C18H39NO2	CCCCCCCCCCCCCCCC(C(CO)N)O	OTKJDMGTUTTYMP-UHFFFAOYSA-N	No	5.8	301.298	0
177508	(+/-)-Octanoylcarnitine chloride			C15H30ClNO4	CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]	MYMFUYYXIJGKKU-UHFFFAOYSA-N	Yes	NA	323.186	0
136075278	Connect			C31H28Cl3FN6O5	CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C.C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl	WMEXEQPOZNBUCQ-UHFFFAOYSA-N	Yes	NA	688.117	0
5312409	Goshuyic acid		HMDB0000560	C14H24O2	CCCCCC=CCC=CCCCC(=O)O	HXHZGHRLVRFQDR-HZJYTTRNSA-N	No	4.4	224.178	0
351830	alpha-glutamyltyrosine			C14H18N2O6	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CCC(=O)O)N)O	YSWHPLCDIMUKFE-UHFFFAOYSA-N	No	-3.8	310.116	0
415939	1-methylpiperidine-2-carboxylic acid			C7H13NO2	CN1CCCCC1C(=O)O	BPSLZWSRHTULGU-UHFFFAOYSA-N	No	-1.5	143.095	0
439212	GLYCOPROTEIN			C28H47N5O18	CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)N)NC(=O)C)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)NC(=O)C)O	LUNCCTMWZWBSKQ-QHFAZAOBSA-N	No	-8.7	741.292	0
9547179	1-octadecanoyl-sn-glycero-3-phosphate			C21H43O7P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	LAYXSTYJRSVXIH-HXUWFJFHSA-N	No	6.1	438.275	0
52929752	1-eicosanoyl-glycero-3-phosphate		HMDB0062315	C23H47O7P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	NWCZIQDBEQKZSD-JOCHJYFZSA-N	No	7.2	466.306	0
42607442	1-(10Z-heptadecenoyl)-sn-glycero-3-phosphocholine			C25H50NO7P	CCCCCCC=CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	XBGIMYLOTRDXPK-AGXIJRPPSA-N	No	5.2	507.332	0
52924047	LPC(18:4)		HMDB0010389	C26H46NO7P	CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	RVSJNDKZLRQIIG-VDNIJTNNSA-N	No	3.6	515.301	0
24779472	1-nonadecanoyl-sn-glycero-3-phosphocholine			C27H56NO7P	CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	WYIMORDZGCUBAA-AREMUKBSSA-N	No	7.2	537.379	0
52924049	1-(9Z-nonadecenoyl)-glycero-3-phosphocholine			C27H54NO7P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	VRVDEVSSPPTZQJ-JKCKFMQZSA-N	No	6.2	535.364	0
24779477	1-heneicosanoyl-sn-glycero-3-phosphocholine			C29H60NO7P	CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	XZZSYDYWLNENCT-MUUNZHRXSA-N	No	8.3	565.411	0
52925134	PE(15:1(9Z)/0:0)			C20H40NO7P	CCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	MTAKQPCXFDXVHS-LIXSYLKWSA-N	No	0.9	437.254	0
52925149	PE(17:0/0:0)		HMDB0061691	C22H46NO7P	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	RVNBVQKDPQVSOY-OAQYLSRUSA-N	No	2.9	467.301	0
42607464	PE(17:1(9Z)/0:0)			C22H44NO7P	CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	LNJNONCNASQZOB-HEDKFQSOSA-N	No	2	465.286	0
52927456	PG(17:0/0:0)			C23H47O9P	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	WVMGNTLVBBZPKS-FCHUYYIVSA-N	No	4.8	498.296	0
52927459	PG(17:1(9Z)/0:0)			C23H45O9P	CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	HSPWLAMZJUXRME-LAUSPLOCSA-N	No	3.9	496.28	0
42607484	PG(18:0/0:0)			C24H49O9P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	HFJVKBVEKQHVTO-XZOQPEGZSA-N	No	5.4	512.311	0
9547135	PG(18:1(9Z)/0:0)			C24H47O9P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	FQQQKGAFQIIGLQ-SNZQZGEVSA-N	No	4.4	510.296	0
52927445	PG(19:1(9Z)/0:0)			C25H49O9P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	XEYMIBOUJRVPFY-GDAYGPEISA-N	No	5	524.311	0
42607493	LMGP06050002			C25H49O12P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	UOXRPRZMAROFPH-IJDDPBFKSA-N	No	2.3	572.296	0
52928624	PI(17:0/0:0)			C26H51O12P	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	KNQQEDTUCAXLKN-MFVLMDSLSA-N	No	2.9	586.312	0
52928622	PI(19:0/0:0)			C28H55O12P	CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	DKQHHQKSUPFNHU-DZCKOSOVSA-N	No	4	614.343	0
52928613	PI(19:1(9Z)/0:0)			C28H53O12P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	USRBSGCIOAIXMX-HVOLAYPASA-N	No	3	612.327	0
52928606	PI(20:0/0:0)		HMDB0240260	C29H57O12P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	PEXRQSSMRCDBAO-WBVHZOJDSA-N	No	4.5	628.359	0
52926277	CHEMBL3577146			C20H40NO9P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	ZJMQYSXCPARLHG-MSOLQXFVSA-N	No	0.9	469.244	0
52926298	1-heptadecanoyl-glycero-3-phosphoserine			C23H46NO9P	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	RBXXJOPBVLMRSZ-RTWAWAEBSA-N	No	2.5	511.291	0
42607474	lysophosphatidylserine			C24H48NO9P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	ZPDQFUYPBVXUKS-YADHBBJMSA-N	No	3.1	525.307	0
52926280	1-eicosanoyl-glycero-3-phosphoserine			C26H52NO9P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	JRLGKCGUDLONSO-RPWUZVMVSA-N	No	4.2	553.338	0
52926290	PS(20:3(8Z,11Z,14Z)/0:0)			C26H46NO9P	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	FTZJCZOBXWCRPG-YLXGIGILSA-N	No	1.9	547.291	0
42607475	PS(20:4(5Z,8Z,11Z,14Z)/0:0)			C26H44NO9P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	XHWSRRGLFMDBOB-RRJHOXOUSA-N	No	1.2	545.275	0
52926295	PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)			C26H42NO9P	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	GXWJRGLFYSTLKU-AQFYTDKMSA-N	No	0.5	543.26	0
446066	dipalmitoylphosphatidic acid		HMDB0000674	C35H69O8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC	PORPENFLTBBHSG-MGBGTMOVSA-N	No	12.9	648.473	0
5283523	PA(16:0/18:1(9Z))		HMDB0007859	C37H71O8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC	OPVZUEPSMJNLOM-QEJMHMKOSA-N	No	13.1	674.489	0
11787533	PC(15:0/18:0)		HMDB0007937	C41H82NO8P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	SKPMPGXBXHJZPS-LDLOPFEMSA-N	No	14	747.578	0
52922312	PC(15:0/18:1(9Z))		HMDB0007939	C41H80NO8P	CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	ZEWLMKXMNQOCOQ-KUNNKMQBSA-N	No	13.1	745.562	0
52922911	PC(36:8)		HMDB0008240	C44H72NO8P	CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC	RYWHBQHFYXLTOJ-KDCFPJOHSA-N	No	9.6	773.5	0
445468	923-61-5		HMDB0008923	C37H74NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC	SLKDGVPOSSLUAI-PGUFJCEWSA-N	No	10.3	691.515	0
52924920	GPEtn(36:3)		HMDB0008936	C41H76NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCCCCC	LMWFNZUKABEGHS-CISNCOODSA-N	No	10.1	741.531	0
446440	PG(16:0/16:0)		HMDB0010570	C38H75O10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC	BIABMEZBCHDPBV-MPQUPPDSSA-N	No	12.2	722.51	0
52927246	PG(16:0/18:2(9Z,12Z))		HMDB0010575	C40H75O10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCC=CCCCCC	ATBOMIWRCZXYSZ-WLGRLVTESA-N	No	11.6	746.51	0
24779552	PG(18:0/18:0)		HMDB0010602	C42H83O10P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCC	FVJZSBGHRPJMMA-IOLBBIBUSA-N	No	14.3	778.572	0
24779551	PG(18:0/18:1(9Z))		HMDB0010604	C42H81O10P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC	ZEFGRNLJASLRBZ-QIJYXWHJSA-N	No	13.4	776.557	0
52927248	PG(18:1(9Z)/18:1(9Z))		HMDB0010634	C42H79O10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC	DSNRWDQKZIEDDB-SQYFZQSCSA-N	No	12.5	774.541	0
71296232	Phosphatidylinositol(34:1)			C43H81O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC	PDLAMJKMOKWLAJ-ZNHRTHKOSA-N	No	10.4	836.541	0
11072889	Phosphatidylinositol(34:2)		HMDB0062653	C43H79O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	BSNJSZUDOMPYIR-FJESRZELSA-N	No	9.7	834.526	0
86289142	Phosphatidylinositol(36:2)			C45H83O13P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	KZVRAFHIKMDULK-HJCWERLXSA-N	No	10.8	862.557	0
118797921	Phosphatidylinositol(38:2)			C47H87O13P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	WCMFLJINGZIEAR-OKJSOPGJSA-N	No	11.9	890.588	0
118797923	Phosphatidylinositol(38:3)			C47H85O13P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	MHKWHDPIKFAACP-DAXMFMIASA-N	No	11.2	888.573	0
118797925	Phosphatidylinositol(38:4)			C47H83O13P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O	RMRCTNVEDOWEQF-MQYWSVFMSA-N	No	10.5	886.557	0
24779318	PC(O-17:0/20:4(5Z,8Z,11Z,14Z))			C45H84NO7P	CCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	SREFMAHGNGIROY-NHSJZRLPSA-N	No	13.6	781.599	0
52925035	PE(O-16:0/18:2(9Z,12Z))			C39H76NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	JHPMSVBZQKOREU-YQIUVMGYSA-N	No	10.1	701.536	0
52924981	PE(O-18:0/17:2(9Z,12Z))			C40H78NO7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCC	TVGFBZLCKWBOQC-FXEHLHKKSA-N	No	10.7	715.552	0
52925005	1-eicosyl-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phosphoethanolamine			C42H82NO7P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCC	WLWBRVFLJGERKI-WWQHLBDBSA-N	No	11.7	743.583	0
22833649	PE(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C43H76NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	JJMPYAHUHHQAJB-FYOCAXJLSA-N	No	9.7	749.536	0
52925017	PE(O-20:0/20:3(8Z,11Z,14Z))			C45H86NO7P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCCCCC	VRLKAQVLDYFNRJ-AUJQYDMUSA-N	No	12.7	783.614	0
52925019	PE(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z))			C45H82NO7P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	AJTLGNXEKDSRHQ-JWXPWAJASA-N	No	11.3	779.583	0
52923729	PE(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C45H80NO7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	CFLIAMAPAOTPGM-AOXDHDBISA-N	No	10.8	777.567	0
52926066	PS(18:1(9Z)/16:0)		HMDB0012387	C40H76NO10P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N	ILJAXXNZNFOOQA-DAQGAKHBSA-N	No	10	761.521	0
52925990	Phosphatidylserine(34:2)		HMDB0012388	C40H74NO10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCC	JSCZUPSIMWRJHP-KQQJSZDRSA-N	No	9.1	759.505	0
9547096	51446-62-9		HMDB0012378	C42H82NO10P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC	TZCPCKNHXULUIY-RGULYWFUSA-N	No	12.1	791.568	0
52925988	Phosphatidylserine(38:5)		HMDB0012394	C44H76NO10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	PVENTVZLUAWWEI-OXBTWZGPSA-N	No	9.2	809.521	0
52924041	1-(9Z-pentadecenoyl)-glycero-3-phosphocholine			C23H46NO7P	CCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	SUCJIOBGMPMVBJ-MZMPXXGTSA-N	No	4.1	479.301	0
24779452	PC(19:3(10Z,13Z,16Z)/0:0)			C27H50NO7P	CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	YWILQZMMAROEQS-MQIAJVHNSA-N	No	4.9	531.332	0
53480471	LysoPC(22:1(13Z))		HMDB0010399	C30H60NO7P	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	PAFOXYLFALKPOE-BKAVPCLVSA-N	No	7.9	577.411	0
52925135	PE(17:2(9Z,12Z)/0:0)			C22H42NO7P	CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	MTNRBVAOFPGYKP-AMKDCIQSSA-N	No	1.3	463.27	0
52927457	PG(15:0/0:0)			C21H43O9P	CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	IQCRPCJDPOCRDZ-VQTJNVASSA-N	No	3.7	470.264	0
42607483	1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)			C22H45O9P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	BVJSKAUUFXBDOB-LEWJYISDSA-N	No	4.3	484.28	0
52927436	PG(16:1(9Z)/0:0)			C22H43O9P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	JSKJPUCKVIJTKI-PNHFMCTPSA-N	No	3.3	482.264	0
52927437	PG(18:2(9Z,12Z)/0:0)			C24H45O9P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	VEEHTGYBVMTAAF-RFFZIGDUSA-N	No	3.7	508.28	0
52927444	PG(18:4(6Z,9Z,12Z,15Z)/0:0)			C24H41O9P	CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	OLFYINYQDQPMDM-KPKHVZAWSA-N	No	2.4	504.249	0
52927447	PG(20:2(11Z,14Z)/0:0)			C26H49O9P	CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	ALJXGNMOATZBMV-XTYNSLPVSA-N	No	4.8	536.311	0
52927448	PG(20:3(8Z,11Z,14Z)/0:0)			C26H47O9P	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	GFITYTHFAFYLIJ-NJVHEHRCSA-N	No	4.1	534.296	0
129637640	3,6-dihydroxyandrostan-17-one			C19H30O3	CC12CCC(CC1C(CC3C2CCC4(C3CCC4=O)C)O)O	ACXNWFRSEGWJGF-VYMKARBESA-N	No	2.3	306.219	0
22295053	3,17-Dihydroxyandrostan-6-one			C19H30O3	CC12CCC3C(C1CCC2O)CC(=O)C4C3(CCC(C4)O)C	PBLALJOWRGPTAX-KWCFGGEWSA-N	No	2.6	306.219	0
101656010	Nartograstim			C30H49N9O10S	CC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)NC(=O)C(C)NC(=O)C(CCSC)N)O	DRYGYHITZUXESB-DOZDZGCYSA-N	No	-5.3	727.332	0
23666341	18996-35-5			C6H7NaO7	C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.[Na+]	HWPKGOGLCKPRLZ-UHFFFAOYSA-M	Yes	NA	214.009	0
91826486	4-APC			C11H20Br2N2O	C[N+](C)(C)CCOC1=CC=C(C=C1)[NH3+].[Br-].[Br-]	ZXNWYQOYBCUWKU-UHFFFAOYSA-M	Yes	NA	355.992	0
205954	Cynarin			C25H24O12	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O	YDDUMTOHNYZQPO-UHFFFAOYSA-N	No	1.5	516.127	0
2805	cloperastine	D03557		C20H24ClNO	C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	FLNXBVJLPJNOSI-UHFFFAOYSA-N	No	4.8	329.155	0
10158562	SA-13353			C26H41N3O	CCCCCN(CCC12CC3CC(C1)CC(C3)C2)C(=O)NCCCC4=CC=NC=C4	AIUJHENHBJHHMY-UHFFFAOYSA-N	No	6.4	411.325	0
45269924	BR-AEA			C13H22BNO5	B(O)(O)OC1=C(C=C(C=C1)C(CNC(C)(C)C)O)CO	AXCRPUQPHZRZNF-LLVKDONJSA-N	No	NA	283.159	0
87473935	SCHEMBL3065291			C42H80N2O7	CCCCCCCCCCCCCCCCOC(=O)CCC(C(=O)OCCCCCCCCCCCCCCCC)NC(=O)C(CCC(=O)O)N	XTHAXJQOVBOUHZ-UWXQCODUSA-N	No	11.9	724.597	0
129845736	1,5-dihexadecyl N,N-diglutamyl-lysyl-l-glutamate			C53H99N5O11	CCCCCCCCCCCCCCCCOC(=O)CCC(C(=O)OCCCCCCCCCCCCCCCC)NC(=O)C(CCCCN)N(C(=O)C(CCC(=O)O)N)C(=O)C(CCC(=O)O)N	NXCKRXWXVLLAAI-AXYJRABVSA-N	No	8.1	981.734	0
10219655	sodium D-aspartate			C4H5NNa2O4	C(C(C(=O)[O-])N)C(=O)[O-].[Na+].[Na+]	XMXOIHIZTOVVFB-YBBRRFGFSA-L	Yes	NA	177.001	0
91198450	N-(3,5-Dichlorophenyl)-1-hydroxymethyl-2-methylcyclopropane-1,2-dicarboximide			C13H11Cl2NO3	CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)CO	AAKDCPZZZYOKHS-UHFFFAOYSA-N	No	2.3	299.012	0
136047905	Calcium levofolinate			C20H21CaN7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]	KVUAALJSMIVURS-NQJMHYHOSA-L	Yes	NA	511.113	0
443005	Littorine	C10860		C17H23NO3	CN1C2CCC1CC(C2)OC(=O)C(CC3=CC=CC=C3)O	FNRXUEYLFZLOEZ-LGGPCSOHSA-N	No	2.7	289.168	0
83828	Cocaine methiodide			C18H24INO4	C[N+]1(C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC)C.[I-]	NUJUJJCMBQWIFW-JRJWNBDDSA-M	Yes	NA	445.075	0
25108320	5-androstene-3beta,7alpha,17beta-triol			C19H30O3	CC12CCC3C(C1CCC2O)C(C=C4C3(CCC(C4)O)C)O	OEVZKEVBDIDVOI-FMKNUBLKSA-N	No	2.4	306.219	0
9818024	3|A,7|A,17|A-Trihydroxyandrost-5-ene			C19H30O3	CC12CCC3C(C1CCC2O)C(C=C4C3(CCC(C4)O)C)O	OEVZKEVBDIDVOI-YSZCXEEOSA-N	No	2.4	306.219	0
5328127	192705-79-6			C20H24N6O3	CC(C)(C)NC(=O)NC1=C(C=C2C=NC(=NC2=N1)N)C3=CC(=CC(=C3)OC)OC	NHJSWORVNIOXIT-UHFFFAOYSA-N	No	2.3	396.191	0
6874	Isoamyl salicylate		HMDB0040225	C12H16O3	CC(C)CCOC(=O)C1=CC=CC=C1O	PMGCQNGBLMMXEW-UHFFFAOYSA-N	No	4.6	208.11	0
10203943	O-Demethyl apixaban			C24H23N5O4	C1CCN(C(=O)C1)C2=CC=C(C=C2)N3CCC4=C(C3=O)N(N=C4C(=O)N)C5=CC=C(C=C5)O	HGHLWAZFIGRAOT-UHFFFAOYSA-N	No	1.9	445.175	0
91667715	UNII-939YP1ZX38			C24H23N5O7S	C1CCN(C(=O)C1)C2=CC=C(C=C2)N3CCC4=C(C3=O)N(N=C4C(=O)N)C5=CC=C(C=C5)OS(=O)(=O)O	HRIFVOGTDGFZKP-UHFFFAOYSA-N	No	1.3	525.132	0
77322	Cyanthoate	C18974		C10H19N2O4PS	CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N	TWDJIKFUVRYBJF-UHFFFAOYSA-N	No	0.4	294.08	0
164009	116686-15-8			C15H13F2NO4S	CC(=O)C1=CC(=C(C=C1)NS(=O)(=O)C)OC2=C(C=C(C=C2)F)F	DIIYLGZNZGPXRR-UHFFFAOYSA-N	No	2.3	341.053	0
80069	Ketobemidone hydrochloride	D08101		C15H22ClNO2	CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O.Cl	HYDFAZFVKRXNJX-UHFFFAOYSA-N	Yes	NA	283.134	0
71301286	EC145			C86H109N21O26S2	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NNC(=O)OCCSSCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O)CC)OC)C(=O)OC)O	KUZYSQSABONDME-QRLOMCMNSA-N	No	-6.7	1915.729	0
93303	Desacetylvinblastine hydrazide			C43H56N6O7	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NN)O)O)CC)OC)C(=O)OC)O	PPRGGNQLPSVURC-ZVTSDNJWSA-N	No	2.9	768.421	0
129720784	3'-(e)-(2-iodovinyl)uridine			C11H13IN2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)(C=CI)O)O	IJUHBKAZBDFOEG-ROJCQPPCSA-N	No	-1.4	395.982	0
5384293	stannyl			H3Sn	[SnH3]	WFUJPKYTFSXASN-UHFFFAOYSA-N	No	NA	122.926	0
17067	Direct Fast Brown M			C29H19N5Na2O7S	C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=CC(=C(C=C5)O)C(=O)[O-].[Na+].[Na+]	CXAVOCVLMJULES-UHFFFAOYSA-L	Yes	NA	627.08	0
5491958	LK-423			C20H23N3O9	CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)COCCN1C(=O)C2=CC=CC=C2C1=O	FDNPKSCZFOAEDF-SMDDNHRTSA-N	No	-0.7	449.143	0
151540	4'-Epi-daunorubicin			C27H29NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	STQGQHZAVUOBTE-RPDDNNBZSA-N	No	1.8	527.179	0
10953353	UNII-99ZHU54I1K			C55H74IN3O21S4	CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O	HXCHCVDVKSCDHU-PJKCJEBCSA-N	No	2	1367.274	0
6436038	limaprost alfadex			C57H94O35	CCCCC(C)CC(C=CC1C(CC(=O)C1CCCC=CC(=O)O)O)O.C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O	AURWGUVCKQSRJX-UYCJUBBXSA-N	Yes	NA	1338.558	0
10005867	Combretastatin A4 glucuronide			C24H28O11	COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O	DVUNNRSRNSOECT-VHQYORBLSA-N	No	2.2	492.163	0
27375	Chlorotoluron	C18817		C10H13ClN2O	CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl	JXCGFZXSOMJFOA-UHFFFAOYSA-N	No	2.4	212.072	0
455041	Apricitabine			C8H11N3O3S	C1C(SC(O1)CO)N2C=CC(=NC2=O)N	RYMCFYKJDVMSIR-RNFRBKRXSA-N	No	-1.2	229.052	0
6917738	Hyphanox			C35H38Cl2N8O4	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	VHVPQPYKVGDNFY-AVQIMAJZSA-N	No	5.7	704.239	0
12086	4-ETHYLBENZOIC ACID		HMDB0002097	C9H10O2	CCC1=CC=C(C=C1)C(=O)O	ZQVKTHRQIXSMGY-UHFFFAOYSA-N	No	2.9	150.068	0
69301	1,3,5-Trimethoxybenzene	D01792	HMDB0059963	C9H12O3	COC1=CC(=CC(=C1)OC)OC	LKUDPHPHKOZXCD-UHFFFAOYSA-N	No	2	168.079	0
89720	2-(2-Hydroxyphenyl)acetamide			C8H9NO2	C1=CC=C(C(=C1)CC(=O)N)O	NPEGHCREQHYERS-UHFFFAOYSA-N	No	0.2	151.063	0
7058168	uridine-5'-triphosphate			C9H11N2O15P3-4	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O	PGAVKCOVUIYSFO-XVFCMESISA-J	No	-6.1	479.937	-4
20701336	TJN-259			C20H22N2O4	CCOC(=O)COC1=CC=CC(=C1)CCNC(=O)C=CC2=CN=CC=C2	XTBBKPCDWJUYOK-CMDGGOBGSA-N	No	2.8	354.158	0
190350	pyrazole hydrochloride			C3H5ClN2	C1=CNN=C1.Cl	JHTKOUJDEUQFOB-UHFFFAOYSA-N	Yes	NA	104.014	0
11445193	Vicoprofen	D02152		C35H45NO11	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4.C(C(C(=O)O)O)(C(=O)O)O	OPEYVVLXBYHKDO-DANDVKJOSA-N	Yes	NA	655.299	0
78740	2,2,2-trifluoroethylhydrazine			C2H5F3N2	C(C(F)(F)F)NN	OPMFFAOEPFATTG-UHFFFAOYSA-N	No	0.2	114.04	0
587033	Benzene, (1,1-dichloroethyl)-			C8H8Cl2	CC(C1=CC=CC=C1)(Cl)Cl	YCWQUKYGSPNNCZ-UHFFFAOYSA-N	No	3.4	174	0
509554	545380-34-5			C22H20N4O	C1=CC=C(C=C1)OC2=CC=C(C=C2)CCNC3=NC=NC4=C3C=C(C=C4)N	IBAKVEUZKHOWNG-UHFFFAOYSA-N	No	4.7	356.164	0
5488548	Alvimopan		HMDB0015631	C25H32N2O4	CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)NCC(=O)O	UPNUIXSCZBYVBB-JVFUWBCBSA-N	No	1.7	424.236	0
21124312	SCHEMBL2230800			C9H16O4S2	CC(C)CCC(C(C(=O)O)S)(C(=O)O)S	BTJRPTYAXVXIIU-UHFFFAOYSA-N	No	1.9	252.049	0
13916145	Rossicaside			C35H46O20	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	DPXFZCPIRZCXRV-QBIRKTHWSA-N	No	-2.1	786.258	0
11629212	rossicaside B			C36H46O19	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCC=CC4=CC=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	KKCGJZXNCXWIHC-DSLUARRUSA-N	No	-1.6	782.263	0
21080046	4,7-dioxoheptanoic acid			C7H10O4	C(CC(=O)CCC(=O)O)C=O	MNACTMAWIQWKTQ-UHFFFAOYSA-N	No	-1.3	158.058	0
81184	6674-22-2			C9H16N2	C1CCC2=NCCCN2CC1	GQHTUMJGOHRCHB-UHFFFAOYSA-N	No	1.4	152.131	0
90220049	S-(Methylseleno)cysteine			C4H9NO2SSe	C[Se]SCC(C(=O)O)N	ZDHAKDUTQCFEKA-VKHMYHEASA-N	No	NA	214.952	0
673681	2-Mercaptonicotinic acid			C6H5NO2S	C1=CNC(=S)C(=C1)C(=O)O	WYKHFQKONWMWQM-UHFFFAOYSA-N	No	0.5	155.004	0
13723754	2,6-Pyridinedimethanamine			C7H11N3	C1=CC(=NC(=C1)CN)CN	SCAKSBRUOMUBFL-UHFFFAOYSA-N	No	-1.4	137.095	0
247021	15-Hydroxytestosterone	C14649		C19H28O3	CC12CCC(=O)C=C1CCC3C2CCC4(C3C(CC4O)O)C	KYGUQDTWUBBBSD-MJVYMRHDSA-N	No	2.3	304.204	0
90659342	2-phospho-L-ascorbate			C6H6O9P-3	C(C(C1C(=C(C(=O)O1)OP(=O)([O-])[O-])[O-])O)O	MIJPAVRNWPDMOR-ZAFYKAAXSA-K	No	-2.1	252.975	-3
129718871	4-chlordiazepam			C16H15Cl2NO	CN1C2C=CC(=CC2C(=ClCC1=O)C3=CC=CC=C3)Cl	VAMFDFPLAJELIM-UHFFFAOYSA-N	No	3.5	307.053	0
9908684	TPA 023			C20H22FN7O	CCN1C(=NC=N1)COC2=NN3C(=NN=C3C4=CC=CC=C4F)C=C2C(C)(C)C	QKIWQBLNTSQOLY-UHFFFAOYSA-N	No	3.4	395.187	0
15488728	tetraazaisoindole			C4H3N5	C1=CN=NC2=NNN=C21	CBHTTYDJRXOHHL-UHFFFAOYSA-N	No	-0.7	121.039	0
97870	2,4-Dimethylglutaric acid			C7H12O4	CC(CC(C)C(=O)O)C(=O)O	VIWYMIDWAOZEAZ-UHFFFAOYSA-N	No	0.7	160.074	0
12314056	Pennogenin			C27H42O4	CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)C)OC1	SYYHBUHOUUETMI-WJOMMTHPSA-N	No	4.4	430.308	0
5318516	Pellitorine			C14H25NO	CCCCCC=CC=CC(=O)NCC(C)C	MAGQQZHFHJDIRE-BNFZFUHLSA-N	No	4.4	223.194	0
6440616	78910-33-5			C14H23NO	CCCCCC=CC=CC(=O)N1CCCC1	BFZBGTMIBOQWBA-HRCSPUOPSA-N	No	3.7	221.178	0
6122810	Sarmentosin		HMDB0030697	C11H17NO7	C(C=C(CO)C#N)OC1C(C(C(C(O1)CO)O)O)O	FWAYDNJCBHNWQD-BHQIHCQQSA-N	No	-3.1	275.101	0
8592	2-NITROSO-1-NAPHTHOL			C10H7NO2	C1=CC=C2C(=C1)C=CC(=C2O)N=O	SYUYTOYKQOAVDW-UHFFFAOYSA-N	No	2.5	173.048	0
130998	CHEMBL37092			C15H14N2O5S	C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NCC(=O)O	OOKHBGUVFNXREL-UHFFFAOYSA-N	No	1.3	334.062	0
11125657	Phakellistatin 13			C42H54N8O8	CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)NC(C(=O)N1)C(C)O)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65	GCYCNNNVEBIXIM-SKOSDCFOSA-N	No	3	798.406	0
10078303	Pseudostellarin B			C33H46N8O8	CCC(C)C1C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)N1)CC4=CC=CC=C4	QFUNIUYCQLWNMO-BHUZBVAGSA-N	No	-0.1	682.344	0
578152	Dihydroagathic acid			C20H32O4	CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)CC(=O)O	HPQKNJHVWUWAOR-UHFFFAOYSA-N	No	4.7	336.23	0
21916603	Cyclohexan-Aceton			C9H18O	CC(=O)C.C1CCCCC1	MSQDVGOEBXMPRF-UHFFFAOYSA-N	Yes	NA	142.136	0
7989	5-Hexen-2-one			C6H10O	CC(=O)CCC=C	RNDVGJZUHCKENF-UHFFFAOYSA-N	No	1	98.073	0
126342	1-Acetyl-3,2-toluyl-5-fluorouracil			C14H11FN2O4	CC1=CC=CC=C1C(=O)N2C(=O)C(=CN(C2=O)C(=O)C)F	DRXHAKVGNKHFMB-UHFFFAOYSA-N	No	1.3	290.07	0
135544532	3-(1h-pyrrol-2-yl)-1h-indazole			C11H9N3	C1=CC=C2C(=C1)C(=NN2)C3=CC=CN3	SNFQMYKPIRCYTJ-UHFFFAOYSA-N	No	2	183.08	0
6091	N,N-Dipropyltryptamine			C16H24N2	CCCN(CCC)CCC1=CNC2=CC=CC=C21	BOOQTIHIKDDPRW-UHFFFAOYSA-N	No	4.3	244.194	0
77922	tert-Butyl carbamate			C5H11NO2	CC(C)(C)OC(=O)N	LFKDJXLFVYVEFG-UHFFFAOYSA-N	No	0.5	117.079	0
15066111	ethylene terephthalate			C10H8O4	C1COC(=O)C2=CC=C(C=C2)C(=O)O1	MMINFSMURORWKH-UHFFFAOYSA-N	No	1.4	192.042	0
129850702	sodium magnesium citrate			C6H5MgNaO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Mg+2]	GPZLTJCHFBDBJU-UHFFFAOYSA-K	Yes	NA	235.978	0
132280240	5-chlormethylfluorescein			C25H21Cl2NO5	CN(CCCl)C(CCl)C1=CC(=CC2=C1C3(C4=C(O2)C=C(C=C4)O)C5=CC=CC=C5C(=O)O3)O	ISUBLHLXQWWWKM-UHFFFAOYSA-N	No	4.5	485.08	0
9881912	2-Cyano-6-hydroxybenzothiazole			C8H4N2OS	C1=CC2=C(C=C1O)SC(=N2)C#N	SQAVNBZDECKYOT-UHFFFAOYSA-N	No	2.3	176.004	0
135750019	L-LUCIFERIN	C21771		C11H8N2O3S2	C1C(N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)O	BJGNCJDXODQBOB-ZETCQYMHSA-N	No	2.2	279.998	0
3530525	N-(3,3-diphenyl-propyl)-nicotinamide			C21H20N2O	C1=CC=C(C=C1)C(CCNC(=O)C2=CN=CC=C2)C3=CC=CC=C3	GDHXZIQAOUBZCC-UHFFFAOYSA-N	No	3.5	316.158	0
77282695	NAB739			C50H85N13O13	CCCCCCCC(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	MDZVFKKBSGQKQR-XNUGQAHBSA-N	No	-1.1	1075.639	0
9827529	Metaflumizone	C18523		C24H16F6N4O2	C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N	MIFOMMKAVSCNKQ-HWIUFGAZSA-N	No	6.2	506.118	0
74201	2-METHOXYPYRIDINE			C6H7NO	COC1=CC=CC=N1	IWTFOFMTUOBLHG-UHFFFAOYSA-N	No	1.4	109.053	0
11984615	Nitryl chloride			ClHNO2-	[NH+](=O)[O-].[Cl-]	HSSFHZJIMRUXDM-UHFFFAOYSA-M	Yes	NA	81.97	-1
199782	FA 15 (antioxidant)			C31H49NO2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN(C)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	UCQIYQJHXVLJTD-UHFFFAOYSA-N	No	9.2	467.376	0
13581	Diethylene glycol monovinyl ether			C6H12O3	C=COCCOCCO	WULAHPYSGCVQHM-UHFFFAOYSA-N	No	0	132.079	0
15383909	Neuropeptide EI rat			C63H98N16O23	CCC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)N	QRJBBHNBDSEOOS-WJLACNEJSA-N	No	-10	1446.699	0
6440999	Specnuezhenide			C31H42O17	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O	STKUCSFEBXPTAY-YTECAPLWSA-N	No	-2.2	686.242	0
6918324	Tonabersat			C20H19ClFNO4	CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC(=C(C=C3)F)Cl)O)(C)C	XLIIRNOPGJTBJD-ROUUACIJSA-N	No	2.9	391.099	0
56989875	bisacrylphosphine oxide			C6H6O3P+	C=CC(=O)[P+](=O)C(=O)C=C	NWGUODVTXURLOX-UHFFFAOYSA-N	No	0.1	157.005	1
6931	4-Nitro-3-(trifluoromethyl)phenol			C7H4F3NO3	C1=CC(=C(C=C1O)C(F)(F)F)[N+](=O)[O-]	ZEFMBAFMCSYJOO-UHFFFAOYSA-N	No	2.8	207.014	0
11159261	lipidi			C86H143N7O21P2	CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C	SULOOAFLXMQJSF-OXZBWARZSA-N	No	12.1	1671.981	0
9570093	Aldoxycarb	C18906		C7H14N2O4S	CC(C)(C=NOC(=O)NC)S(=O)(=O)C	YRRKLBAKDXSTNC-WEVVVXLNSA-N	No	-0.6	222.067	0
3000932	UC80			C15H11ClF3NO3S	CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OCC(F)(F)F	UQOGDBKXGXIKAS-UHFFFAOYSA-N	No	4.4	377.01	0
129847744	fluorocurcumin			C21H19FO6	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OCF)O	CUCZAYMJHFTCMK-YPCIICBESA-N	No	3.6	386.117	0
448011	GC-24			C24H24O4	CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)CC3=CC=CC=C3)C)OCC(=O)O	JYHIGYLGYNCMGI-UHFFFAOYSA-N	No	5.7	376.167	0
91731	Fluazinam	C18578		C13H4Cl2F6N4O4	C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F	UZCGKGPEKUCDTF-UHFFFAOYSA-N	No	6	463.951	0
158330	acetylspiramycin			C45H76N2O15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ZPCCSZFPOXBNDL-GMWANRCVSA-N	No	2.7	884.525	0
76509	1,1,4,7,10,10-Hexamethyltriethylenetetramine			C12H30N4	CN(C)CCN(C)CCN(C)CCN(C)C	DWFKOMDBEKIATP-UHFFFAOYSA-N	No	0.4	230.247	0
136060560	Valeant			C18H15FN2O4S	CCC1=CC=C(O1)C=C2C(=O)NC(=NC(C3=CC=C(C=C3)F)C(=O)O)S2	RNEACARJKXYVND-KQGZCTBQSA-N	No	3.8	374.074	0
6918583	MRK-016			C17H20N8O2	CC1=CC(=NO1)C2=NN=CC3=C(C(=NN32)OCC4=NC=NN4C)C(C)(C)C	QYSYOGCIDRANAR-UHFFFAOYSA-N	No	1.5	368.171	0
6918451	215874-86-5			C17H14N8O2	CC1=CC(=NO1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC5=CN(N=N5)C	NZMJFRXKGUCYNP-UHFFFAOYSA-N	No	1.1	362.124	0
2761815	155760-02-4			C15H15NO2	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(C(=O)O)N	JCZLABDVDPYLRZ-AWEZNQCLSA-N	No	0.1	241.11	0
9633	PENTAFLUOROETHANE			C2HF5	C(C(F)(F)F)(F)F	GTLACDSXYULKMZ-UHFFFAOYSA-N	No	2.2	120	0
136380162	SCHEMBL1617643			C4H13N5O2	C(CN)C(CN[N+](=N[O-])[O-])[NH3+]	NQPNVQSIMRYVNF-UHFFFAOYSA-N	No	-1.7	163.107	0
129846777	nitro-arachidonic acid			C20H31NO4	CCCCCC=CCC=CCC=CCC=CCCC(C(=O)O)[N+](=O)[O-]	ABZAGCVTOPNISQ-DOFZRALJSA-N	No	6.4	349.225	0
129853755	nitro-linolenic acid			C18H29NO4	CCC=CCC=CCC=CCCCCCCC(C(=O)O)[N+](=O)[O-]	ZSFRGYXNXUCYAK-PDBXOOCHSA-N	No	5.8	323.21	0
5281115	alpha-Eleostearic acid	C08315		C18H30O2	CCCCC=CC=CC=CCCCCCCCC(=O)O	CUXYLFPMQMFGPL-WPOADVJFSA-N	No	6.4	278.225	0
10417587	phyllaemblicin B			C33H44O19	CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O	RLZZBHBWPWGOSA-WKLGMTJKSA-N	No	-2.7	744.248	0
10729971	n-ethyl-l-valine			C7H15NO2	CCNC(C(C)C)C(=O)O	QHRMEJWWMGUKAM-LURJTMIESA-N	No	-1.2	145.11	0
100572	Eremanthin	C09406		C15H18O2	CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C	BWRZDLYJNURUHS-XUXIUFHCSA-N	No	2.6	230.131	0
44258556	Wogonin 7-glucuronide			C22H20O11	COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	LNOHXHDWGCMVCO-XHOQVIGFSA-N	No	1.4	460.101	0
14319	1128-67-2			C8H9N3S	CN1C2=CC=CC=C2SC1=NN	PHOLIFLKGONSGY-UHFFFAOYSA-N	No	1.9	179.052	0
12477	4-Chloro-3-nitroaniline			C6H5ClN2O2	C1=CC(=C(C=C1N)[N+](=O)[O-])Cl	FOHHWGVAOVDVLP-UHFFFAOYSA-N	No	2.1	172.004	0
118984388	Ephedrine lactate			C13H19NO3	CC(C(C1=CC=CC=C1)OC(=O)C(C)O)NC	TUHNVEZAQMLBRY-VULFSTHESA-N	No	1.4	237.136	0
134824569	D-Pen-Cys-Tyr-D-Trp-Orn-Thr-Pen-Thr-NH2			C46H69N11O11S3	CC(C(C(=O)N)NC(=O)C(C(C)(C)S)NC(=O)C(C(C)O)NC(=O)C(CCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(C(C)(C)S)N)O	ACRDKPGGGJOZFB-YKLSBONESA-N	No	-1	1047.434	0
135445717	7-Deaza-dGTP			C11H17N4O13P3	C1C(C(OC1N2C=CC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	DLLXAZJTLIUPAI-UHFFFAOYSA-N	No	-5.3	506	0
10587733	Grundmann's ketone			C18H32O	CC(C)CCCC(C)C1CCC2C1(CCCC2=O)C	ATMUYWZMPLKPEJ-XLMAVXFVSA-N	No	5.9	264.245	0
9821243	Fen Phen			C22H31F3N2	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F.CC(C)(CC1=CC=CC=C1)N	UMLARORAEPLXTC-UHFFFAOYSA-N	Yes	NA	380.244	0
10110023	UNII-V0I7N7J8QV			C13H14ClN3O4S2	CS(=O)(=O)NNC(=O)C1=C[N+](=CC=C1)CC(=O)C2=CC=CS2.[Cl-]	QWXKHFBZAGOZJM-UHFFFAOYSA-N	Yes	NA	375.011	0
169693	35429-19-7			C12H23ClN2O3	CC(=C)C(=O)OCC[N+](C)(C)C.C=CC(=O)N.[Cl-]	QWMYWGHYRCRBFI-UHFFFAOYSA-M	Yes	NA	278.14	0
479497	Isovalerylshikonin			C21H24O6	CC(C)CC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O	UTOUNDHZJFIVPK-QGZVFWFLSA-N	No	4.8	372.157	0
53348198	Henatinib maleate			C29H33FN4O8	CC1=C(NC2=C1C(=O)N(CCC2)CC(CN3CCOCC3)O)C=C4C5=C(C=CC(=C5)F)NC4=O.C(=CC(=O)O)C(=O)O	UGVGACHPGHZDMO-LMERLFCISA-N	Yes	NA	584.228	0
101150673	SN-50			C129H230N36O29S	CC(C)CC(C(=NC(CC(C)C)C(=NC(C)C(=O)N1CCCC1C(=NC(C(C)C)C(=NC(CCC(=N)O)C(=NC(CCCNC(=N)N)C(=NC(CCCCN)C(=NC(CCCNC(=N)N)C(=NC(CCC(=N)O)C(=NC(CCCCN)C(=NC(CC(C)C)C(=NC(CCSC)C(=O)N2CCCC2C(=O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(C)N=C(C(CC(C)C)N=C(C(CC(C)C)N=C(C(C(C)C)N=C(C(C)N=C(C3CCCN3C(=O)C(CC(C)C)N=C(C(CC(C)C)N=C(C(C)N=C(C(C(C)C)N=C(C(C)N=C(C(C)N)O)O)O)O)O)O)O)O)O)O)O	FAWLNURBQMTKEB-LQWJCTILSA-N	No	13	2780.738	0
182174	H-GLY-D-PHE-OH			C11H14N2O3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN	JBCLFWXMTIKCCB-SECBINFHSA-N	No	-2.7	222.1	0
169706	Bay-d 9216			C10H15N3	CC(=NC1=CC=C(C=C1)N)N(C)C	JUUCSAKZQUXQQB-UHFFFAOYSA-N	No	0.9	177.127	0
9229	1,3-BENZODIOXOLE			C7H6O2	C1OC2=CC=CC=C2O1	FTNJQNQLEGKTGD-UHFFFAOYSA-N	No	2.1	122.037	0
213043	Iclaprim	D08337		C19H22N4O3	COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC	HWJPWWYTGBZDEG-UHFFFAOYSA-N	No	2.5	354.169	0
132274109	beta-hematin			C68H62Fe2N8O8-6	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)[O-])C)C(=C3C)C=C)C=C.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)[O-])CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe].[Fe]	LGNCPPWXMOERJI-UHFFFAOYSA-H	Yes	NA	1230.339	-6
6451888	Lauroyl L-Arginate			C18H36N4O3	CCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O	XTJKNGLLPGBHHO-HNNXBMFYSA-N	No	3.5	356.279	0
245002	9H-Purine, 9-(2-chloroethyl)-6-(methylthio)-			C8H9ClN4S	CSC1=NC=NC2=C1N=CN2CCCl	FAOCJACWXNUMFZ-UHFFFAOYSA-N	No	1.6	228.024	0
601910	Calcium ionophore IV			C52H100N2O3	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COCC(=O)N(C1CCCCC1)C2CCCCC2	CLLKVTAGSOWKHA-UHFFFAOYSA-N	No	20.4	800.773	0
19778873	Pyrimidine, 4,6-bis(trifluoromethyl)-			C6H2F6N2	C1=C(N=CN=C1C(F)(F)F)C(F)(F)F	JYRMRZSLXJWXIE-UHFFFAOYSA-N	No	2	216.012	0
446954	Amoxicilloic acid			C16H21N3O6S	CC1(C(NC(S1)C(C(=O)O)NC(=O)C(C2=CC=C(C=C2)O)N)C(=O)O)C	LHHKJQFIKHAUIA-MPPDQPJWSA-N	No	-4.6	383.115	0
6852379	talipexole hydrochloride			C10H16ClN3S	C=CCN1CCC2=C(CC1)SC(=N2)N.Cl	AFOGLDDNZFXNPQ-UHFFFAOYSA-N	Yes	NA	245.075	0
56604079	2-Furancarboxylic acid, 3-hydroxy-			C5H4O4	C1=COC(=C1O)C(=O)O	ZEZWSSHHIPCGRN-UHFFFAOYSA-N	No	1	128.011	0
56841660	GPI-0100			C81H133NO35	CCCCCCCCCCCCNC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C=O)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(CO1)O)O)O)O	NKVLDFAVEWLOCX-GUSKIFEASA-N	No	1.2	1679.866	0
15547703	Tosedostat	D10026		C21H30N2O6	CC(C)CC(C(C(=O)NO)O)C(=O)NC(C1=CC=CC=C1)C(=O)OC2CCCC2	FWFGIHPGRQZWIW-SQNIBIBYSA-N	No	2.3	406.21	0
5281706	Cajanin	C10203	HMDB0032696	C16H12O6	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O	ALFNTRJPGFNJQV-UHFFFAOYSA-N	No	2.6	300.063	0
5281803	Pratensein	C10520	HMDB0030617	C16H12O6	COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O	FPIOBTBNRZPWJW-UHFFFAOYSA-N	No	2.6	300.063	0
71587811	UNII-16K08R7NG0			C44H77NO20	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	MDRWXDRMSKEMRE-AZFLODHXSA-N	Yes	NA	939.504	0
90010	Carbetapentane citrate	D01260		C26H39NO10	CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	AKJDEXBCRLOVTH-UHFFFAOYSA-N	Yes	NA	525.257	0
193797	Azotobactin			C44H59N13O23	C1CN2C3=C(C=C4C=C(C(=O)C=C4N3C1C(=O)NC(CC(=O)O)C(=O)NC(CCO)C(=O)NC(CO)C(=O)NC(CCO)C(=O)NC(CCCNC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NC(C(C(=O)O)O)C(=O)O)O)NC2=O	HIIOEEFXLUSDLO-JBCSJTSVSA-N	No	-9.6	1137.385	0
24892733	3beta-Hydroxysterol			C17H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)O	FPXSXMFOYWRHDX-HZGJFSSPSA-N	No	5.1	248.214	0
10226587	UNII-79FZD535SC			C14H23N3Na3O10+3	C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+]	HFNVACONKMSOTH-UHFFFAOYSA-N	Yes	NA	462.108	3
121922	(R)C(S)S-Alliin		HMDB0033592	C6H11NO3S	C=CCS(=O)CC(C(=O)O)N	XUHLIQGRKRUKPH-UHFFFAOYSA-N	No	-3.5	177.046	0
3342298	CTS-1027			C19H20ClNO6S	C1COCCC1(CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)NO	ROSNVSQTEGHUKU-UHFFFAOYSA-N	No	2.3	425.07	0
6445783	Rosiglitazone / metformin			C26H35ClN8O7S	CN(C)C(=N)N=C(N)N.CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=CC(=O)O)C(=O)O.Cl	UABJPASVFPMIGE-KWZUVTIDSA-N	Yes	NA	638.204	0
7004893	H-Beta-Ala-Leu-OH			C9H18N2O3	CC(C)CC(C(=O)O)NC(=O)CCN	YVFFCSSMTOXAQS-ZETCQYMHSA-N	No	-2.4	202.132	0
61173493	beta-alanyl-l-isoleucine			C9H18N2O3	CCC(C)C(C(=O)O)NC(=O)CCN	GGUBVMQYYFJPFQ-XPUUQOCRSA-N	No	-3.1	202.132	0
6993148	beta-alanyl-l-valine			C8H16N2O3	CC(C)C(C(=O)O)NC(=O)CCN	DVIZUEAPVZZYCO-ZETCQYMHSA-N	No	-2.8	188.116	0
84597	4-amino-2,2,6,6-tetramethylpiperidin-1-ol			C9H20N2O	CC1(CC(CC(N1O)(C)C)N)C	AYSOUYKQIUYGFR-UHFFFAOYSA-N	No	0.6	172.158	0
14106146	(E)-2-Nonene-1,4-diol			C9H18O2	CCCCCC(C=CCO)O	ZDHRSPRSUBAAIO-FNORWQNLSA-N	No	1.5	158.131	0
24868178	1229U91			C110H170N34O24	CCC(C)C(C(=O)NC1CCC(=O)NCC(NC(=O)C2CCCN2C(=O)C(CCC(=O)NCC(NC(=O)C3CCCN3C1=O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)NC(=O)C(C(C)CC)N)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)N)N	RJRBRCCJETZJLT-GSICZYLSSA-N	No	-2	2352.316	0
135749823	VARDENAFIL CITRATE			C29H40N6O11S	CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	KRRAUGJKMHOFMD-UHFFFAOYSA-N	Yes	NA	680.248	0
44155973	Juglanin B			C20H24O4	COC1=C(C2=CC(=C1)CCCCC(CCC3=CC2=C(C=C3)O)O)O	AVDQDLSGSIPLPN-HNNXBMFYSA-N	No	4.1	328.167	0
10689752	Rhoiptelol			C21H26O5	COC1=C2C=C(CCC(CCCCC3=C(C(=C(O2)C=C3)OC)O)O)C=C1	QFUYWQPDFLHXSV-MRXNPFEDSA-N	No	3.5	358.178	0
101616639	Scoparic acid			C27H36O5	CC(=CCO)CCC1C(=C)CC(C2C1(CCCC2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3	GIQOHSBJFWWSAH-QFMUUKLNSA-N	No	5.7	440.256	0
6918788	XCT790	C15641		C23H13F9N4O3S	COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F	HQFNFOOGGLSBBT-AWNIVKPZSA-N	No	6.6	596.056	0
11440685	Salvinorin B			C21H26O7	CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)O)C)C4=COC=C4	BLTMVAIOAAGYAR-CEFSSPBYSA-N	No	1.9	390.168	0
24873526	CHEMBL272939			C24H32O8	CCOCOC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4=COC=C4)C)C(=O)OC	ICVTXAUKIHJDGV-WFOQEEKOSA-N	No	2.8	448.21	0
6432551	3,5,7-Trioxanonane			C6H14O3	CCOCOCOCC	ANPYLYUCGAFKNQ-UHFFFAOYSA-N	No	0.8	134.094	0
5312400	Physeteric acid		"HMDB0000499;HMDB0000521"	C14H26O2	CCCCCCCCC=CCCCC(=O)O	AFGUVBVUFZMJMX-KTKRTIGZSA-N	No	5.1	226.193	0
54680871	2,4-Quinolinediol	C16716		C9H7NO2	C1=CC=C2C(=C1)C(=CC(=O)N2)O	HDHQZCHIXUUSMK-UHFFFAOYSA-N	No	0.7	161.048	0
64987	9-(2-Phosphonomethoxypropyl)adenine			C9H14N5O4P	CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(O)O	SGOIRFVFHAKUTI-UHFFFAOYSA-N	No	-1.6	287.078	0
11683005	Darinaparsin	D08898		C12H22AsN3O6S	C[As](C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	JGDXFQORBMPJGR-YUMQZZPRSA-N	No	NA	411.045	0
22811760	Sar-Pro-Arg-pNA			C20H30N8O5	CNCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	JCWLDUJEFLRICN-HOTGVXAUSA-N	No	-0.9	462.234	0
6370	Dichlorofluoromethane			CHCl2F	C(F)(Cl)Cl	UMNKXPULIDJLSU-UHFFFAOYSA-N	No	2	101.944	0
3082124	Mqae bromide			C13H14BrNO2	CCOC(=O)C[N+]1=CC2=CC=CC=C2C=C1.[Br-]	YTPLJUZIOGNPTJ-UHFFFAOYSA-M	Yes	NA	295.021	0
2762651	MQAE			C14H16BrNO3	CCOC(=O)C[N+]1=CC=CC2=C1C=CC(=C2)OC.[Br-]	DSLLHVISNOIYHR-UHFFFAOYSA-M	Yes	NA	325.031	0
53969660	dihydroxyamphetamine			C9H13NO2	CC(CC1=CC=CC=C1)N(O)O	JQTBJJXBLNNDRY-UHFFFAOYSA-N	No	1.7	167.095	0
129695208	mn(iii)-citrate			C6H8Mn3O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Mn].[Mn].[Mn]	LINPEQOHQHFVGH-UHFFFAOYSA-N	Yes	NA	356.841	0
74463	N-Phenylnicotinamide			C12H10N2O	C1=CC=C(C=C1)NC(=O)C2=CN=CC=C2	NYQXIOZBHWFCBU-UHFFFAOYSA-N	No	1.7	198.079	0
9926920	2-Tert-Butylprimaquine			C19H29N3O	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC(=N2)C(C)(C)C	IDSOIRUIKYGAHY-UHFFFAOYSA-N	No	4.1	315.231	0
10459564	Atopaxar	D09866		C29H38FN3O5	CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC	QWKAUGRRIXBIPO-UHFFFAOYSA-N	No	4.6	527.28	0
78179	4439-20-7			C6H16N2O2	C(CNCCO)NCCO	GFIWSSUBVYLTRF-UHFFFAOYSA-N	No	-1.9	148.121	0
132967063	morphine-3beta-glucuronide			C23H29NO8	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC3CCC4	YCPNLCJNEQDEIX-NQWVYYBESA-N	No	-1	447.189	0
5362459	Morphine N-oxide	C11786		C17H19NO4	C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O)[O-]	AMAPEXTUMXQULJ-APQDOHRLSA-N	No	0.2	301.131	0
5486939	UNII-RYH5YH4FQZ			C17H19NO4	CN1CCC23C4C1C(C5=C2C(=C(C=C5)O)OC3C(C=C4)O)O	ISVKWTNAIRJURI-NGQSNTBFSA-N	No	-0.4	301.131	0
9938466	Arg-Gly-Asp-D-Phe-Val			C26H40N8O8	CC(C)C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	AIUWCNKYUWJMGF-NYUBLWNDSA-N	No	-3.9	592.297	0
160414	115664-39-6			C12H12N2O2	CC1=C(C=CC=C1CC2=CN=CN2)C(=O)O	UYLYCKVCJPJDEL-UHFFFAOYSA-N	No	1.9	216.09	0
73427314	ampicilloyl			C17H23N3O4S	CC(=O)C(C1NC(C(S1)(C)C)C(=O)O)NC(=O)C(C2=CC=CC=C2)N	LHQGUVYDQAGQQB-GUIRCDHDSA-N	No	-1.8	365.141	0
11367166	(3S)-3-hydroxyoctanoic acid			C8H16O3	CCCCCC(CC(=O)O)O	NDPLAKGOSZHTPH-ZETCQYMHSA-N	No	1.4	160.11	0
6381521	ethyl docosa-4,7,10,13,16,19-hexaenoate			C24H36O2	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC	ITNKVODZACVXDS-YATCGRJWSA-N	No	6.9	356.272	0
15540754	158196-34-0			C21H20O11	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O	BDCRTIDKZGEVEN-CGXGPNJMSA-N	No	0.8	448.101	0
52224404	Naringenin 4'-O-beta-D-glucuronide			C21H20O11	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	DFIUUCDSSKATFP-CGXGPNJMSA-N	No	0.8	448.101	0
89871113	CHEMBL4062828			C11H16O3	CCCC1=C(C=C(O1)CCC(=O)O)C	AUQCPMYFTKHSRX-UHFFFAOYSA-N	No	2.3	196.11	0
13239329	AS-6			C25H31ClO6	CC1CCC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2OCC(=O)O)Cl)C)C=O)O)C)C	YRRAKQFQGINEPT-DHVHQQCNSA-N	No	6.1	462.181	0
129696033	formaldehyde acetaldehyde acrolein			C6H10O3	CC=O.C=CC=O.C=O	BEMABPZNHHWXSQ-UHFFFAOYSA-N	Yes	NA	130.063	0
454878	Apogossypol			C28H30O6	CC1=C(C(=C2C=C(C(=C(C2=C1)C(C)C)O)O)O)C3=C(C=C4C(=C3O)C=C(C(=C4C(C)C)O)O)C	PBJKWGWHZVXBGU-UHFFFAOYSA-N	No	6.9	462.204	0
492997	AZT-Ac			C12H13N5O7	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C(=O)O)N=[N+]=[N-]	LWEZPABPOZUJIS-XLPZGREQSA-N	No	0.6	339.081	0
470963	3'-Azido-3'-deoxy-5'-O-isonicotinoylthymidine			C16H16N6O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C3=CC=NC=C3)N=[N+]=[N-]	OYFFXILVYKNQTK-YNEHKIRRSA-N	No	1.2	372.118	0
23684815	Ketoprofen sodium	D08103		C16H13NaO3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)[O-].[Na+]	OAPDLBHLMVYMCW-UHFFFAOYSA-M	Yes	NA	276.076	0
13511	Lanthanum acetate			C6H9LaO6	CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[La+3]	JLRJWBUSTKIQQH-UHFFFAOYSA-K	Yes	NA	315.946	0
54686843	Manitimus			C15H11F3N2O2	C#CCCC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O	IRELROQHIPLASX-SEYXRHQNSA-N	No	3.7	308.077	0
185848	Moracin M		HMDB0033307	C14H10O4	C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O	LHPRYOJTASOZGJ-UHFFFAOYSA-N	No	2.9	242.058	0
129629432	tookad			C37H41K2N5O9PdS	CCC1C(C2=NC1=CC3=C(C(=C([N-]3)C(=C4C(C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C(=O)C)C)C)CCC(=O)[O-])CC(=O)OC)C(=O)NCCS(=O)(=O)[O-])C)C.[K+].[K+].[Pd+2]	AOSMIFSJINLACN-NAEAMVODSA-J	Yes	NA	915.093	0
88344183	SCHEMBL8674420			C12H6F21NO3S	CCN(C(C(F)(F)F)(O)F)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	PKYQCHBHQNDKJD-UHFFFAOYSA-N	No	6.6	642.973	0
88096023	perfluorooctanesulfonamidoethanol			C10H2F21NO3S	C(C(C(C(C(F)(F)S(=O)(=O)NC(C(F)(F)F)(O)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	FLLJTQABNDKYDI-UHFFFAOYSA-N	No	6.1	614.942	0
11245287	FTIDC			C18H23FN6O	CC1=C(N=NN1C2=C(N=CC=C2)F)C3=CCN(CC3)C(=O)N(C)C(C)C	CJTLKLBSIFQKNT-UHFFFAOYSA-N	No	1.6	358.192	0
174117	Syndyphalin-33			C25H34N4O5S	CN(CCC1=CC=CC=C1)C(C(=O)N(C(=O)CCCS(=O)C)C(=O)C(CC2=CC=C(C=C2)O)N)N	VZHJHDJYSCFOFP-UAQYSYNFSA-N	No	0.6	502.225	0
9826520	515141-51-2			C25H24ClN3O3S	COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OCCN5CCCC5	MWULMTACIBZPGN-UHFFFAOYSA-N	No	5.2	481.123	0
483559	AMD 3465			C24H38N6	C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNCC3=CC=CC=N3	CWJJHESJXJQCJA-UHFFFAOYSA-N	No	0.8	410.316	0
22155144	nitroquinoxaline-2,3-dione			C8H3N3O4	C1=CC2=NC(=O)C(=O)N=C2C(=C1)[N+](=O)[O-]	AOWDOWTZGBQMNB-UHFFFAOYSA-N	No	0.3	205.012	0
449010	Heme-a			C49H56FeN4O6	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]	ZGGYGTCPXNDTRV-YRJWGCQVSA-L	Yes	NA	852.355	0
65056	Epicatechin-3-gallate			C22H18O10	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	LSHVYAFMTMFKBA-FPOVZHCZSA-N	No	1.5	442.09	0
5287855	AS-604850			C11H5F2NO4S	C1=CC2=C(C=C1C=C3C(=O)NC(=O)S3)OC(O2)(F)F	SRLVNYDXMUGOFI-YWEYNIOJSA-N	No	2.8	284.991	0
129676230	calcium carbonate calcium citrate			C7H6Ca2O10	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(=O)(O)[O-].[Ca+2].[Ca+2]	HZRIQKYKFIEQBO-UHFFFAOYSA-J	Yes	NA	329.921	0
195216	MS 28			C24H27N3O2	CC1=CC(=NC=C1)N(C2CCN(CC2)CCC3=CC=CC=C3)C(=O)C4=CC=CO4	NQCPDEKEHVGSIN-UHFFFAOYSA-N	No	4.5	389.21	0
77455	3846-71-7			C20H25N3O	CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)C(C)(C)C	LHPPDQUVECZQSW-UHFFFAOYSA-N	No	7.3	323.2	0
198614	Rilmenidine phosphate			C10H19N2O5P	C1CC1C(C2CC2)NC3=NCCO3.OP(=O)(O)O	ZJCOWRFWZOAVFY-UHFFFAOYSA-N	Yes	NA	278.103	0
10172275	VAF347			C17H11ClF3N3	C1=CC(=CC(=C1)Cl)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(F)(F)F	XTKUZTBZRIJTFR-UHFFFAOYSA-N	No	5.3	349.059	0
129635060	glutathione disulfate			C10H15N3O13S3	C1CC(=O)NC(C(=O)NCC(=O)OOS(=O)(=O)OS(=O)(=O)OOC(=O)C1N)CS	POJBKJVCIZSYDF-UHFFFAOYSA-N	No	-2.3	480.977	0
54303055	S-(2-aminoethyl)-l-cysteine ketimine			C5H13N3OS	C(CSCC(C(=O)N)N)N	SFOYQHPQVRWULS-BYPYZUCNSA-N	No	-2	163.078	0
129847152	acetone succinate			C7H8O5	CC(=O)C1OC(=O)CCC(=O)O1	CFTSUBDNAOXPJU-UHFFFAOYSA-N	No	-0.5	172.037	0
6753	MUSK AMBRETTE	C19461		C12H16N2O5	CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]	SUAUILGSCPYJCS-UHFFFAOYSA-N	No	3.6	268.106	0
135659063	Fenobam			C11H11ClN4O2	CN1CC(=O)NC1=NC(=O)NC2=CC(=CC=C2)Cl	DWPQODZAOSWNHB-UHFFFAOYSA-N	No	1.2	266.057	0
5523659	3-Bromo-7-azaindole			C7H5BrN2	C1=CC2=C(NC=C2Br)N=C1	VJDGIJDCXIEXPF-UHFFFAOYSA-N	No	2	195.964	0
12148462	LA-810			C15H25N5O7S	CN1CCC(CC1)(C(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)SN=O	KRTHUBMGFKGGAJ-QHGLUPRGSA-N	No	-6.7	419.147	0
94257	Viridin			C20H16O6	CC12C(C(C(=O)C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)OC)O	YEIGUXGHHKAURB-VAMGGRTRSA-N	No	1.7	352.095	0
15436335	Potassium humate			C9H8K2O4	C1C2C=CC1C(C2C(=O)[O-])C(=O)[O-].[K+].[K+]	LQPNKCGIYXREIT-UHFFFAOYSA-L	Yes	NA	257.97	0
99513	5-Dehydro-D-fructose	C00273		C6H10O6	C(C(=O)C(C(C(=O)CO)O)O)O	AWQIYVPBMVSGCL-PHDIDXHHSA-N	No	-2.9	178.048	0
11281011	Arbaclofen placarbil	D08861		C19H26ClNO6	CC(C)C(OC(=O)C(C)C)OC(=O)NCC(CC(=O)O)C1=CC=C(C=C1)Cl	JXTAALBWJQJLGN-KSSFIOAISA-N	No	4.2	399.145	0
21951637	4-Bromobenzene-1,2,3-triol			C6H5BrO3	C1=CC(=C(C(=C1O)O)O)Br	TYRFQQZIVRBJAK-UHFFFAOYSA-N	No	1.5	203.942	0
85495	Bromopyrogallol red			C19H10Br2O8S	C1=CC=C2C(=C1)C3(C4=CC(=C(C(=C4OC5=C(C(=C(C=C53)Br)O)O)O)O)Br)OS2(=O)=O	QFXYYBXMARTXHI-UHFFFAOYSA-N	No	3.5	557.844	0
181105	Cacalol			C15H18O2	CC1CCCC2=C1C(=C3C(=COC3=C2O)C)C	OUFUBABGIIEJNV-QMMMGPOBSA-N	No	4.4	230.131	0
9871485	3-Hydroxycacalolide			C15H18O4	CC1CCCC2=C1C(=C3C(=C2O)OC(=O)C3(C)O)C	PEUSPOKFWAPKRH-NZFNHWASSA-N	No	2.7	262.121	0
642921	Cacalone			C15H18O3	CC1CCCC2=C1C(C3=C(C2=O)OC=C3C)(C)O	VNNQNPHIASWXBS-VXJOIVPMSA-N	No	2.3	246.126	0
14431892	Cacalol acetate			C17H20O3	CC1CCCC2=C1C(=C3C(=COC3=C2OC(=O)C)C)C	WMDVSLKCVMKCRK-VIFPVBQESA-N	No	4.5	272.141	0
86278355	Vorsetzumab Mafodotin			C52H83N7O13S	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)CCCCCN3C(=O)CC(C3=O)SCC(C(=O)O)N	BXTJCSYMGFJEID-XMTADJHZSA-N	No	1.4	1045.577	0
10395173	MMAF			C39H65N5O8	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC	MFRNYXJJRJQHNW-DEMKXPNLSA-N	No	2.1	731.483	0
11544170	4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid			C20H14N2O2	C1=CC=C(C=C1)C2=CN=C3C(=C2)C(=CN3)C4=CC=C(C=C4)C(=O)O	KSFDVNIKNYXUIP-UHFFFAOYSA-N	No	4.1	314.106	0
644274	calmidazolium chloride			C31H23Cl7N2O	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl.[Cl-]	YGEIMSMISRCBFF-UHFFFAOYSA-M	Yes	NA	685.96	0
9868368	Bederocin	D09324		C20H21BrFN3OS	CC1=C(SC(=C1Br)C(=C)F)CNCCCNC2=CC(=O)C3=CC=CC=C3N2	BGJMKHPWCFXMOW-UHFFFAOYSA-N	No	5.2	449.057	0
2109	2-Amino-2-methylsuccinic acid			C5H9NO4	CC(CC(=O)O)(C(=O)O)N	CWAYDJFPMMUKOI-UHFFFAOYSA-N	No	-3.7	147.053	0
2756543	150349-36-3			C9H20N2O2	CC(C)(C)OC(=O)N(C)CCCN	PNQYAMWGTGWJDW-UHFFFAOYSA-N	No	0.5	188.152	0
45072429	889953-58-6			C14H24N2O4	CC(C)(C)OC(=O)N1CCC(CC1)N2CC(C2)C(=O)O	PJUNYYOGPCHSBI-UHFFFAOYSA-N	No	-1.3	284.174	0
129734952	acetyl l-carnitine arginate			C15H29N5O5	CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)OC(=O)C(CCCN=C(N)N)N	XBFSNJKNVGCVEV-XHDPSFHLSA-N	No	-4.1	359.217	0
61508	SAMARIUM CHLORIDE			Cl3Sm	Cl[Sm](Cl)Cl	BHXBZLPMVFUQBQ-UHFFFAOYSA-K	No	NA	256.826	0
5311213	S-5751			C25H31NO4S	CC1(C2CC(C(C1C2)NC(=O)C3=CSC4=C3C=C(C=C4)O)CC=CCCCC(=O)O)C	ZXBHFWFKSIYJEK-VAIANQQOSA-N	No	5.2	441.197	0
44607360	WZ3146			C24H25ClN6O2	CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl	APHGZZPEOCCYNO-UHFFFAOYSA-N	No	4.3	464.173	0
303618	Sucrose stearic acid ester			C30H58O13	CCCCCCCCCCCCCCCCCC(=O)O.C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O	ONAIRGOTKJCYEY-UHFFFAOYSA-N	Yes	NA	626.388	0
5215566	2-chloro-1,3,5-triazine			C3H2ClN3	C1=NC=NC(=N1)Cl	HTSVYUUXJSMGQC-UHFFFAOYSA-N	No	0.9	114.994	0
16075395	Diphlorethohydroxycarmalol			C24H16O13	C1=C(C=C(C=C1O)OC2=C(C=C3C(=C2O)OC4=CC(=C(C(=C4O3)O)O)OC5=C(C=C(C=C5O)O)O)O)O	FGIOHPMUNJGQTO-UHFFFAOYSA-N	No	2.9	512.059	0
102186880	Tenacissoside A			C48H74O19	CC=C(C)C(=O)OC1C2C3(CCC(CC3CCC24C5(O4)CCC(C5(C1OC(=O)C)C)C(=O)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)O)OC)C	WMJWIWLMIOMCKV-ZBEWABELSA-N	No	1.5	954.482	0
16046145	5-(2,2-Dimethyl-1,3-propoxy cyclophosphoryl)-5-methyl-1-pyrroline N-oxide			C10H18NO4P	CC1(COP(=O)(OC1)C2(CCC=[N+]2[O-])C)C	OSKIWEPJAIOTFB-UHFFFAOYSA-N	No	-0.3	247.097	0
14333	Diphenyl selenide			C12H10Se	C1=CC=C(C=C1)[Se]C2=CC=CC=C2	ORQWTLCYLDRDHK-UHFFFAOYSA-N	No	NA	233.995	0
70995	Diphenyltelluride			C12H10Te	C1=CC=C(C=C1)[Te]C2=CC=CC=C2	XTCBHFKSTRGVMZ-UHFFFAOYSA-N	No	NA	283.984	0
8070	N,N'-Dimethylethylenediamine			C4H12N2	CNCCNC	KVKFRMCSXWQSNT-UHFFFAOYSA-N	No	-0.6	88.1	0
56840877	carboplatin			C6H12N2O4Pt+2	C1CC(C1)(C(=O)[O-])C(=O)[O-].N.N.[Pt+4]	BHKICZDKIIDMNR-UHFFFAOYSA-L	Yes	NA	371.044	2
47759	Furathiocarb	C18650		C18H26N2O5S	CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	HAWJXYBZNNRMNO-UHFFFAOYSA-N	No	4.7	382.156	0
9942496	S-nitroso-L-cysteinylglycine			C5H9N3O4S	C(C(C(=O)NCC(=O)O)N)SN=O	UOHAKHBEJRPHQZ-VKHMYHEASA-N	No	-4.1	207.031	0
25241629	Cycloprop-2-ene carboxylic acid			C4H4O2	C1=CC1C(=O)O	DBWAQSJZNKRLLE-UHFFFAOYSA-N	No	0.3	84.021	0
5745470	Icariside I			C27H30O11	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C	IYCPMVXIUPYNHI-WPKKLUCLSA-N	No	3	530.179	0
89377	9,10-Dihydroxystearic acid	C19622		C18H36O4	CCCCCCCCC(C(CCCCCCCC(=O)O)O)O	VACHUYIREGFMSP-UHFFFAOYSA-N	No	5.1	316.261	0
25058174	Fluo-4FF			C35H26F4N2O13	C1=CC(=C(C=C1C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F)OCCOC5=C(C=CC(=C5F)F)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	RWUGLXXRIOWFGX-UHFFFAOYSA-N	No	3.8	758.137	0
9835303	BOLANDIOL			C18H28O2	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34)O	CMXKUJNZWYTFJN-XFUVECHXSA-N	No	2.7	276.209	0
581831	98303-20-9			C11H19NO4	CC(C)(C)OC(=O)N1CCCCC1C(=O)O	JQAOHGMPAAWWQO-UHFFFAOYSA-N	No	1.8	229.131	0
39346133	4-Bromo-7,8-dichloroquinoline			C9H4BrCl2N	C1=CC(=C(C2=NC=CC(=C21)Br)Cl)Cl	HCKYNTRWPZIEGM-UHFFFAOYSA-N	No	4.1	274.89	0
2734717	1,2,3,4-Tetrahydroisoquinoline hydrochloride			C9H12ClN	C1CNCC2=CC=CC=C21.Cl	MGFREDWKELGWML-UHFFFAOYSA-N	Yes	NA	169.066	0
134494	Etiocholanediol		HMDB0000551	C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-GCXXXECGSA-N	No	4.2	292.24	0
53477564	triacetylfusigen			C39H63FeN6O15+3	CC1=CC(=[OH+])N(CCCC(C(=O)OCCC(=CC(=[OH+])N(CCCC(C(=O)OCCC(=CC(=[OH+])N(CCCC(C(=O)OCC1)NC(=O)C)O)C)NC(=O)C)O)C)NC(=O)C)O.[Fe]	PJECCKYLTMQOCP-IJGXQDLJSA-Q	Yes	NA	911.37	3
9861304	ckd712			C20H19NO2	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=CC4=CC=CC=C43	YGCQFKVNIBDJFW-SFHVURJKSA-N	No	3.9	305.142	0
2723802	1H-1,2,4-Triazole-3-thiol			C2H3N3S	C1=NC(=S)NN1	AFBBKYQYNPNMAT-UHFFFAOYSA-N	No	-0.2	101.005	0
454194	Troxacitabine	D06255		C8H11N3O4	C1C(OC(O1)CO)N2C=CC(=NC2=O)N	RXRGZNYSEHTMHC-BQBZGAKWSA-N	No	-1.7	213.075	0
6335370	Diethoxysilane			C4H10O2Si	CCO[Si]OCC	SOPZLXDKMICEMF-UHFFFAOYSA-N	No	NA	118.045	0
97768	Endosulfan ether			C9H6Cl6O	C1C2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	CKPWHXBGVRURFU-UHFFFAOYSA-N	No	4	341.852	0
53318955	VCH-759			C25H30NNaO4S	CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C4=CC=CC=C4)C(=O)[O-].[Na+]	SSERCMQZZYTNBY-UHFFFAOYSA-M	Yes	NA	463.179	0
129737979	carboxy-dichlorodihydrofluorescein			C21H12Cl2O7	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C(C(C(=C5)O)Cl)(C(=O)O)Cl	PCKWEQQGWNLPKV-UHFFFAOYSA-N	No	2.6	445.996	0
10144175	287206-61-5			C31H45FN4O4	CCNC(=O)C(CC1=CC(=C(C=C1)O)C(C)(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=C(C=C2)F)NC	KSDWAJPUTRBIRR-KLJDGLGGSA-N	No	5.1	556.342	0
10747094	Nodulisporic Acid A			C43H53NO6	CC(=C)C1C(=O)C2=C3N1C4=C(C3=CC5=C2C(C6C5=CC(OC6(C)C)(C)C)O)CC7C4(C8(CCC(C(C8CC7)(C)C=CC=C(C)C(=O)O)O)C)C	UNCVXXVJJXJZII-QLETUHIQSA-N	No	7.3	679.387	0
11433918	MK-0668			C31H30Cl2N6O6S	C1CC(C1)NC2CC(N(C2)S(=O)(=O)C3=CC=CC(=C3)C#N)C(=O)NC(CC4=CC=C(C=C4)NC(=O)C5=C(C=NC=C5Cl)Cl)C(=O)O	USYYNLPEWBGIMJ-ICTDUYRTSA-N	No	1.2	684.132	0
29138	(+-)-Trimethoquinol			C19H24ClNO5	COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CC[NH2+]2)O)O.[Cl-]	UHSXRTHJCJGEKG-UHFFFAOYSA-N	Yes	NA	381.134	0
129700306	3,4-dideoxyglucosone-3-ene			C6H10O4	C(CC(=O)C=O)C(CO)O	GBABYNRTROINDT-LURJTMIESA-N	No	-1.4	146.058	0
65966	Rilmakalim			C21H23NO5S	CC1(C(C(C2=C(O1)C=CC(=C2)S(=O)(=O)C3=CC=CC=C3)N4CCCC4=O)O)C	LKAQWOWWTKFLNX-UXHICEINSA-N	No	1.9	401.13	0
9894205	YM758			C26H32FN3O4	COC1=C(C=C2CN(CCC2=C1)C(=O)C3CCCN(C3)CCNC(=O)C4=CC=C(C=C4)F)OC	MWLKUSHZNSYRKK-HXUWFJFHSA-N	No	2.8	469.238	0
699341	366-79-0			C9H8FNO3	C1=CC(=CC=C1C(=O)NCC(=O)O)F	NVWXSGQHHUSSOU-UHFFFAOYSA-N	No	-0.1	197.049	0
8127	Heptylamine			C7H17N	CCCCCCCN	WJYIASZWHGOTOU-UHFFFAOYSA-N	No	2.6	115.136	0
90479729	Vamp regimen			C114H135N13O31	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O.CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	ATCJTYORYKLVIA-SRXJVYAUSA-N	Yes	NA	2182.942	0
9295	Ganglefene			C20H33NO3	CCN(CC)CC(C)C(C)OC(=O)C1=CC=C(C=C1)OCC(C)C	GRALFSQRIBJAHX-UHFFFAOYSA-N	No	5.1	335.246	0
65527	Metamizil			C21H27NO3	CCN(CC)CC(C)OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O	QTLYTFJMPQZTRQ-UHFFFAOYSA-N	No	3.8	341.199	0
54717350	UNII-O1ZW392097		HMDB0013881	C19H16O5	CC(=O)CC(C1=CC=C(C=C1)O)C2=C(C3=CC=CC=C3OC2=O)O	RRZWAMPDGRWRPF-HNNXBMFYSA-N	No	2.3	324.1	0
23678874	3871-99-6			C6F13KO3S	C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F.[K+]	RSCGQEBKFSGWJT-UHFFFAOYSA-M	Yes	NA	437.9	0
174159	Garcinol			C38H50O6	CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C	DTTONLKLWRTCAB-SMDXAGPFSA-N	No	10.3	602.361	0
6857927	phosphoethanol			C2H5O3P	CCOP(=O)=O	ZUNGGJHBMLMRFJ-UHFFFAOYSA-N	No	-0.5	107.998	0
6433106	Neramexane			C11H23N	CC1(CC(CC(C1)(C)N)(C)C)C	OGZQTTHDGQBLBT-UHFFFAOYSA-N	No	2.9	169.183	0
446504	CGS-27023A			C18H23N3O5S	CC(C)C(C(=O)NO)N(CC1=CN=CC=C1)S(=O)(=O)C2=CC=C(C=C2)OC	BSIZUMJRKYHEBR-QGZVFWFLSA-N	No	1.7	393.136	0
119569	Pramipexole dihydrochloride			C10H19Cl2N3S	CCCNC1CCC2=C(C1)SC(=N2)N.Cl.Cl	QMNWXHSYPXQFSK-KLXURFKVSA-N	Yes	NA	283.068	0
166589	Pramipexole dihydrochloride monohydrate	D00559		C10H21Cl2N3OS	CCCNC1CCC2=C(C1)SC(=N2)N.O.Cl.Cl	APVQOOKHDZVJEX-QTPLPEIMSA-N	Yes	NA	301.078	0
44755188	1073354-79-6			C11H14BBrClNO2	B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2Cl)Br	QUPNFCNVWLQZBU-UHFFFAOYSA-N	No	NA	316.999	0
10864	Pentylbenzene		HMDB0059834	C11H16	CCCCCC1=CC=CC=C1	PWATWSYOIIXYMA-UHFFFAOYSA-N	No	5	148.125	0
16047979	Rabacfosadine	D10723		C21H35N8O6P	CCOC(=O)C(C)NP(=O)(COCCN1C=NC2=C1N=C(N=C2NC3CC3)N)NC(C)C(=O)OCC	ANSPEDQTHURSFQ-KBPBESRZSA-N	No	0.5	526.242	0
3007856	ZINC LACTATE			C6H10O6Zn	CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Zn+2]	CANRESZKMUPMAE-UHFFFAOYSA-L	Yes	NA	241.977	0
129848829	arachidonoyl ethanol			C22H36O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(C)O	SJZSBLNZXZTRFN-ZKWNWVNESA-N	No	6.2	332.272	0
5396641	3,3'-Diethyloxacarbocyanine			C21H21N2O2+	CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC	VZUFSMBGWBLOCB-UHFFFAOYSA-N	No	5.2	333.16	1
92848	3,3'-Diethyloxacarbocyanine iodide			C21H21IN2O2	CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC.[I-]	FIZZUEJIOKEFFZ-UHFFFAOYSA-M	Yes	NA	460.065	0
10199122	UNII-KWM30LC1JM			C14H12ClNO2	C1=CC=C(C(=C1)CC(=O)O)NC2=CC(=CC=C2)Cl	ZTFVCZLJMNRVHT-UHFFFAOYSA-N	No	4.4	261.056	0
194799	3beta,7alpha,12alpha-Trihydroxy-5-cholenoic acid			C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(C=C4C3(CCC(C4)O)C)O)O)C	NKRVAQNWPRPQDK-SZHOAPCDSA-N	No	3	406.272	0
129829871	N-acetyl-l-cysteinylcobalamin			C67H96CoN14O17PS	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.CC(=O)NC(=C(O)[O-])CS.[Co+3]	QOIBTDDQYJNGFO-UHFFFAOYSA-K	Yes	NA	1490.587	0
6450098	Glutathionylcobalamin			C72H104CoN16O20PS	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.C(CC(=O)NC(C[S-])C(=O)NCC(=O)O)C(C(=O)O)N.[Co+3]	NZRCMFDUKLMQKD-UHFFFAOYSA-K	Yes	NA	1634.64	0
44153752	Leucokinin 1			C81H117N21O21	CC(C)C(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(=O)N)N	JHBYIAKUJVCAAF-TVWKPYHJSA-N	No	-4.9	1719.873	0
471008	Ganoderiol F			C30H46O3	CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C	JVGJXXNUVVQEIG-MCKXIFHVSA-N	No	5.8	454.345	0
163746	Ganodermatriol			C30H48O3	CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C	LIJZGBVDQCTWLG-KJICSUBBSA-N	No	6.1	456.36	0
6442190	Menaquinone 11			C66H96O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	YYDMANIEKFAEJC-RYZSZPJESA-N	No	21.9	920.741	0
6442143	Menaquinone 12			C71H104O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	JRQRCGAQNZQEJS-WPPIEQSHSA-N	No	23.8	988.804	0
107716	2-Ncbn			C10H9Cl9	C(C1(C2C(C(C1(C(C2Cl)Cl)C(Cl)Cl)Cl)Cl)C(Cl)Cl)Cl	ICTWAJXDCVGTJO-DVEWFSKLSA-N	No	6.2	447.784	0
5318083	Homoplantaginin	C17762		C22H22O11	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O	GCLAFEGUXXHIFT-IWLDQSELSA-N	No	0.8	462.116	0
60814	REMIFENTANIL HYDROCHLORIDE	D01177		C20H29ClN2O5	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC.Cl	WFBMIPUMYUHANP-UHFFFAOYSA-N	Yes	NA	412.176	0
10341154	VX-702			C19H12F4N4O2	C1=CC(=C(C(=C1)F)N(C2=NC(=C(C=C2)C(=O)N)C3=C(C=C(C=C3)F)F)C(=O)N)F	FYSRKRZDBHOFAY-UHFFFAOYSA-N	No	2.5	404.09	0
2929	Indibulin	D10013		C22H16ClN3O2	C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C(=O)C(=O)NC4=CC=NC=C4	SOLIIYNRSAWTSQ-UHFFFAOYSA-N	No	3.9	389.093	0
12082255	MBX-102 acid			C15H10ClF3O3	C1=CC(=CC(=C1)OC(C2=CC=C(C=C2)Cl)C(=O)O)C(F)(F)F	DDTQLPXXNHLBAB-CYBMUJFWSA-N	No	4.7	330.027	0
665603	37052-78-1			C8H8N2OS	COC1=CC2=C(C=C1)NC(=S)N2	KOFBRZWVWJCLGM-UHFFFAOYSA-N	No	1.1	180.036	0
9194	imidazo[1,2-a]quinoxaline			C10H7N3	C1=CC=C2C(=C1)N=CC3=NC=CN23	VTNBGTYLJIUATL-UHFFFAOYSA-N	No	2.1	169.064	0
11303106	UNII-X5HXZ8M01A			C17H25N3O6	CC(C)C(C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)N	TYFLVOUZHQUBGM-IHRRRGAJSA-N	No	-3.8	367.174	0
368860	Rebeccamycin analog			C33H34Cl2N4O7	CCN(CC)CCN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)NC3=C5C(=C2C1=O)C6=C(N5C7C(C(C(C(O7)CO)OC)O)O)C(=CC=C6)Cl	JSKFWUPVIZYJMR-UHFFFAOYSA-N	No	3.6	668.18	0
442675	cinchonain Ib	C10217		C24H20O9	C1C(C(OC2=C3C(CC(=O)OC3=CC(=C21)O)C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O)O	LKCOZWLUAKSRQM-UMAWSMADSA-N	No	2.2	452.111	0
11223782	Phyltetralin			C24H32O6	COCC1CC2=CC(=C(C=C2C(C1COC)C3=CC(=C(C=C3)OC)OC)OC)OC	CZZKSEXMNQGXJU-ROMRWMGNSA-N	No	3.8	416.22	0
16667735	4-AMINOETHYLBENZENESULFONYL FLUORIDE HYDROCHLORIDE			C8H11ClFNO2S	C1=CC=C(C(=C1)CCN)S(=O)(=O)F.Cl	PZVMOEXKXXQZEE-UHFFFAOYSA-N	Yes	NA	239.018	0
3083546	Flufenpyr-ethyl			C16H13ClF4N2O4	CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl	DNUAYCRATWAJQE-UHFFFAOYSA-N	No	3.3	408.05	0
43714	Cymiazole			C12H14N2S	CC1=CC(=C(C=C1)N=C2N(C=CS2)C)C	YUAUPYJCVKNAEC-UHFFFAOYSA-N	No	3	218.088	0
5282272	HGLEA	C13828	HMDB0013625	C22H39NO2	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	ULQWKETUACYZLI-QNEBEIHSSA-N	No	6	349.298	0
115097	Octahydroaminoacridine			C13H18N2	C1CCC2=C(C1)C(=C3CCCCC3=N2)N	BMRFESVZYWRROS-UHFFFAOYSA-N	No	2.6	202.147	0
44250206	Octahydroaminoacridine succinate			C17H24N2O4	C1CCC2=C(C1)C(=C3CCCCC3=N2)N.C(CC(=O)O)C(=O)O	SXNZJEKZKUJFLV-UHFFFAOYSA-N	Yes	NA	320.174	0
56843243	Ovacyst			C59H79N17O15	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)OC(=O)C)NC(=O)C(COC(=O)C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	FANBKMPDAXAORA-UUHYPNBFSA-N	No	-1.7	1265.594	0
87064713	thienobenzodiazepine			C11H8N2S	C1C=C2C(=CC=C3C2=NN=CC=C3)S1	FBQWNZHNXNQNKD-UHFFFAOYSA-N	No	1.5	200.041	0
23677379	Potassium 3-thiophenetrifluoroborate			C4H3BF3KS	[B-](C1=CSC=C1)(F)(F)F.[K+]	ULOOPHJJEPUNNH-UHFFFAOYSA-N	Yes	NA	189.964	0
12653378	aminophenyl acetate			C8H9NO2	CC(=O)OC1=CC=CC=C1N	UQFHJDVUQSAVOQ-UHFFFAOYSA-N	No	0.8	151.063	0
10473548	Pentolame			C23H35NO2	CC12CCC3C(C1CCC2NCCCCCO)CCC4=C3C=CC(=C4)O	CYIRNKIFROUCMA-VROINQGHSA-N	No	4.7	357.267	0
127441	Prolame			C21H31NO2	CC12CCC3C(C1CCC2NCCCO)CCC4=C3C=CC(=C4)O	FRZIQVNLLGECCX-MJCUULBUSA-N	No	4.5	329.235	0
197608	Butolame			C22H33NO2	CC12CCC3C(C1CCC2NCCCCO)CCC4=C3C=CC(=C4)O	AXFQQAQJYIXKGS-AANPDWTMSA-N	No	4.3	343.251	0
25511	NSC 22316			C9H7MnO3-	CC1=C[CH-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn]	IYSGJCJSRBFZSZ-UHFFFAOYSA-N	Yes	NA	217.978	-1
154718	5-Sulfooxymethylfurfural		HMDB0059752	C6H6O6S	C1=C(OC(=C1)C=O)COS(=O)(=O)O	WVMJEBICTINBRO-UHFFFAOYSA-N	No	-0.5	205.989	0
23673712	Sodium hypobromite			BrNaO	[O-]Br.[Na+]	CRWJEUDFKNYSBX-UHFFFAOYSA-N	Yes	NA	117.903	0
24874	SEC-BUTYLAMINE	C18706	HMDB0032179	C4H11N	CCC(C)N	BHRZNVHARXXAHW-UHFFFAOYSA-N	No	0.6	73.089	0
18186101	thiodiazole			C3H4N2S	C1=CN(N=C1)S	OIWIYLWZIIJNHU-UHFFFAOYSA-N	No	0.8	100.01	0
97676	Bis-A-tda			C5H6N6S2	C1=NN=C(S1)NCNC2=NN=CS2	WMAHFAYLCMTHCB-UHFFFAOYSA-N	No	1.2	214.01	0
5318116	Hydrangeic acid			C15H12O4	C1=CC(=C(C(=C1)O)C(=O)O)C=CC2=CC=C(C=C2)O	UWXXIBUTKVUHTR-QPJJXVBHSA-N	No	3.6	256.074	0
73117	(+)-Eudesmin	C10561		C22H26O6	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	PEUUVVGQIVMSAW-RZTYQLBFSA-N	No	2.9	386.173	0
25211910	KD7332			C19H15F2N5O	C1CC(C1)C2=NC3=NC=CN=C3N2CC4=CC(=O)NC5=C4C=CC(=C5F)F	ISGGXCWQSOCOCW-UHFFFAOYSA-N	No	1.8	367.124	0
11386747	NAPHTHYRIDINONE			C25H18Cl3N3O3	CC(=O)C1=C(C2=CC(=C(N=C2N(C1=O)C)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl)NC(=O)C	VHSIAYLBCLUAFT-UHFFFAOYSA-N	No	5.3	513.041	0
9547169	Dimyristoyl phosphatidic acid			C31H61O8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC	OZSITQMWYBNPMW-GDLZYMKVSA-N	No	10.8	592.41	0
91754428	Vasovist			C33H38GdN3Na3O14P	C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.[Na+].[Na+].[Na+].[Gd+3]	XGOSYNSWSRUASG-UHFFFAOYSA-H	Yes	NA	958.103	0
66774	Methyl glycolate			C3H6O3	COC(=O)CO	GSJFXBNYJCXDGI-UHFFFAOYSA-N	No	-0.5	90.032	0
9961434	Teglarinad chloride	D09678		C30H43Cl2N5O8	COCCOCCOCCOCCOC(=O)OC[N+]1=CC=C(C=C1)NC(=NCCCCCCOC2=CC=C(C=C2)Cl)NC#N.[Cl-]	DAHMXVAETAAQOZ-UHFFFAOYSA-N	Yes	NA	671.249	0
18218196	Cys-His		HMDB0028777	C9H14N4O3S	C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CS)N	LVNMAAGSAUGNIC-UHFFFAOYSA-N	No	-3.6	258.079	0
129661184	glutathione-disulfide			C10H15N3O6S3	C1CC(=O)NC(C(=O)NCC(=O)OSSOC(=O)C1N)CS	HDWTUYTXSQNVCK-UHFFFAOYSA-N	No	-0.7	369.012	0
11957756	RD 162			C22H16F4N4O2S	CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)F	JPQFGMYHKSKKGW-UHFFFAOYSA-N	No	3.7	476.093	0
3080868	N-(4-acetamidobenzoyl)-L-glutamic acid			C14H16N2O6	CC(=O)NC1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O	MGJNINDWRXYHBA-NSHDSACASA-N	No	-0.1	308.101	0
129773539	4-chloro-7-nitrobenzodioxazole			C6H3ClN2O4	C1=CC(=C2C(=C1[N+](=O)[O-])OON2)Cl	JZRFPYCCBGTBKW-UHFFFAOYSA-N	No	2.3	201.978	0
134827342	Asn-Pro-Phe-Val-Asp-Ala			C30H43N7O10	CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CC(=O)N)N	BOMMRHKVGCQUFJ-XFWAVSDGSA-N	No	-3.8	661.307	0
134827343	Ser-Lys-Pro-Asn-Met-Ser-Asp-Glu-Ser-Leu-Ala-Val-Ala-Ile			C61H104N16O23S	CCC(C)C(C(=O)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CO)N	BSVHWXVRSDPCNL-WHWAOGMZSA-N	No	-10.3	1460.718	0
158385	Motexafin gadolinium			C52H72GdN5O14	CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)[O-].CC(=O)[O-].[Gd+3]	VAZLWPAHMORDGR-UHFFFAOYSA-L	Yes	NA	1148.432	0
129858395	dinitrobenzamide phosphate			C7H2N3O9P	C1(=C(C(=C2C3=C1OP(=O)(O2)O3)[N+](=O)[O-])[N+](=O)[O-])C(=O)N	JBZKYOIHCIHIKT-UHFFFAOYSA-N	No	-0.3	302.953	0
495172	Verproside			C22H26O13	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O	DBUOUVZMYWYRRI-UHFFFAOYSA-N	No	-1.7	498.137	0
93039	Catalposide			C22H26O12	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O	UXSACQOOWZMGSE-RWORTQBESA-N	No	-1.3	482.142	0
185862	6-O-Veratroylcatalpol			C24H30O13	COC1=C(C=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC	JPLOCWOFCUFHBG-PIAIVMLOSA-N	No	-1	526.169	0
3033226	ADRAFINIL	D07348		C15H15NO3S	C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO	CGNMLOKEMNBUAI-UHFFFAOYSA-N	No	1.6	289.077	0
2760701	827614-70-0			C12H14BF3O2	B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)F)F)F	VFCTUUBAONBDJU-UHFFFAOYSA-N	No	NA	258.104	0
23697815	DIHYDROXYALUMINUM SODIUM CARBONATE	D03827		CH4AlNaO5	C(=O)([O-])O[Al].O.O.[Na+]	HCOGWSKIDQXORT-UHFFFAOYSA-L	Yes	NA	145.977	0
157692	Gemcabene			C16H30O5	CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O	SDMBRCRVFFHJKR-UHFFFAOYSA-N	No	3.1	302.209	0
157691	Gemcabene calcium	D04309		C16H28CaO5	CC(C)(CCCCOCCCCC(C)(C)C(=O)[O-])C(=O)[O-].[Ca+2]	ZJKZKKPIKDNHDM-UHFFFAOYSA-L	Yes	NA	340.156	0
71777427	Fructosylvaline			C11H21NO7	CC(C)C(C(=O)O)NCC(=O)C(C(C(CO)O)O)O	JEQHVKBNRPNQDY-UTINFBMNSA-N	No	-4.3	279.132	0
68944	Ternidazole			C7H11N3O3	CC1=NC=C(N1CCCO)[N+](=O)[O-]	DUOHVNSMLSPTMI-UHFFFAOYSA-N	No	-1.1	185.08	0
2733505	L-N6-(1-Iminoethyl)lysine dihydrochloride			C8H19Cl2N3O2	CC(=NCCCCC(C(=O)O)N)N.Cl.Cl	OQIBCXRAFAHXMM-KLXURFKVSA-N	Yes	NA	259.085	0
91935900	Somatostatin-2			C137H207N41O39S3	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C7CCCN7C(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)N)C(=O)O)CO)C(C)O)CC8=CC=CC=C8)O	GGYTXJNZMFRSLX-DFTNLTQTSA-N	No	-16	3147.467	0
6857582	corrole			C19H14N4	C1=CC2=CC3=CC=C(N3)C4=NC(=CC5=CC=C(N5)C=C1N2)C=C4	LYNARWYQOUZXDY-UHFFFAOYSA-N	No	4	298.122	0
6603977	Psora-4			C21H18O4	C1=CC=C(C=C1)CCCCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4	JJAWGNIQEOFURP-UHFFFAOYSA-N	No	5	334.121	0
54301978	D-Turanose			C12H22O11	C1C(C(C(C(O1)(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	SEWFWJUQVJHATO-PUVWEJBASA-N	No	-5	342.116	0
8231	Chlorpheniramine maleate			C20H23ClN2O4	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O	DBAKFASWICGISY-UHFFFAOYSA-N	Yes	NA	390.135	0
15775272	UNII-PE152PYI6M			C6H10MgO6	CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Mg+2]	OVGXLJDWSLQDRT-CEOVSRFSSA-L	Yes	NA	202.033	0
5280791	GAMMA-CAROTENE	C05435	HMDB0112262	C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C	HRQKOYFGHJYEFS-BXOLYSJBSA-N	No	14.5	536.438	0
16130552	Pleurocidin			C129H192N36O29	CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC4=CN=CN4)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CO)NC(=O)CNC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)CN	MZJIKFCSPTZIFT-UVKRQXBBSA-N	No	-3.3	2710.469	0
5312434	10-Heptadecenoic acid			C17H32O2	CCCCCCC=CCCCCCCCCC(=O)O	GDTXICBNEOEPAZ-BQYQJAHWSA-N	No	6.9	268.24	0
63109	2,3,3',5'-Tetrachlorobiphenyl			C12H6Cl4	C1=CC(=C(C(=C1)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl	IOPBNBSKOPJKEG-UHFFFAOYSA-N	No	6.2	291.919	0
93444	2,2',3,4,5,6,6'-Heptachlorobiphenyl			C12H3Cl7	C1=CC(=C(C(=C1)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl	FGDPOTMRBQHPJK-UHFFFAOYSA-N	No	7.1	393.802	0
10438090	aap10			C26H37N7O8	CC(C(=O)NCC(=O)N1CC(CC1C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)O)NC(=O)CN	FUNGAVFOPIPHJO-MLYDPABNSA-N	No	-2.6	575.27	0
19577	Mesulfenfos			C10H15O4PS2	CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C	DLAPIMGBBDILHJ-UHFFFAOYSA-N	No	2.7	294.015	0
9888695	CHEMBL2164463			C21H35N2O5P	CC(C)C(NC(=O)CCC1=CC=CC=C1)P(=O)(CC(CCCCCN)C(=O)O)O	DEWOTLFUKYSXIE-UYAOXDASSA-N	No	-0.5	426.228	0
2286812	MLS000575039			C24H22N2O5S2	CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O	COFMYJWNXSFLKQ-QIROLCGISA-N	No	5.1	482.097	0
4096211	NVP-231			C25H25N3O2S	C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC5=C(C=C4)N=C(S5)NC(=O)C6=CC=CC=C6	MVSSJPGNLQPWSW-UHFFFAOYSA-N	No	5.3	431.167	0
18359659	dimethylaminopropylacrylamide			C8H16N2O	CN(C)CCCC(=C)C(=O)N	ZWAPMFBHEQZLGK-UHFFFAOYSA-N	No	0.4	156.126	0
5489605	Demethylwedelolactone		HMDB0128455	C15H8O7	C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O	LUTYTNLPIUCKBJ-UHFFFAOYSA-N	No	2.1	300.027	0
56949326	BILB 1941			C34H34N4O4	CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C(=O)NC4=CC=C(C=C4)C=CC(=O)O)C(=C1C5=CC=CC=N5)C6CCCC6	JBSNALXXNTWUEC-SFQUDFHCSA-N	No	5.5	562.258	0
24375	Zinc dibromide			Br2Zn	[Zn](Br)Br	VNDYJBBGRKZCSX-UHFFFAOYSA-L	No	NA	223.764	0
16734800	875787-07-8			C21H12ClF5N2	C1=CC2=C(N(N=C2C(=C1)C(F)(F)F)CC3=C(C=C(C=C3)F)Cl)C4=CC=C(C=C4)F	KYWWJENKIMRJBI-UHFFFAOYSA-N	No	6.5	422.061	0
65970	Andolast			C15H11N9O	C1=CC(=CC=C1C2=NNN=N2)C(=O)NC3=CC=C(C=C3)C4=NNN=N4	VXEBMQZDPONDFB-UHFFFAOYSA-N	No	1.2	333.109	0
44263363	3-alpha-Androstanediol glucuronide			C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	GYNWSIBKBBWJJW-PAXPDMBVSA-N	No	2.8	468.272	0
137615	2-Pentyl radical			C5H11	CCC[CH]C	HAMMRVGIRNLATI-UHFFFAOYSA-N	No	3.4	71.086	0
5460752	prostane			C20H40	CCCCCCCCC1CCCC1CCCCCCC	UKVVPDHLUHAJNZ-PMACEKPBSA-N	No	10.3	280.313	0
129627939	Gadomelitol			C228H315Br12GdN32NaO116	C1CN(CCN(CCN(CCN1C(CCC(=O)NCC(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NCC(=O)NC4=C(C(=C(C(=C4Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)O)C(CCC(=O)NCC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)NCC(=O)NC7=C(C(=C(C(=C7Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)O)C(CCC(=O)NCC(=O)NC8=CC=C(C=C8)C(=O)NC9=CC=C(C=C9)C(=O)NCC(=O)NC1=C(C(=C(C(=C1Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)[O-])C(CCC(=O)NCC(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=C(C=C1)C(=O)NCC(=O)NC1=C(C(=C(C(=C1Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)N(CC(C(C(C(CO)O)O)O)O)CC(C(C(C(CO)O)O)O)O)Br)C(=O)O.[Na+].[Gd]	VXBRBTNBLBXJPP-WCAWWOLOSA-M	Yes	NA	6498.902	0
2734826	4-Chlorothiobenzamide			C7H6ClNS	C1=CC(=CC=C1C(=S)N)Cl	OKPUICCJRDBRJT-UHFFFAOYSA-N	No	2.4	170.991	0
270954	1-(4-chloro-2-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea			C13H9Cl3N2O2	C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)Cl)O)Cl)Cl	OKSXGOLSKDABPC-UHFFFAOYSA-N	No	5	329.973	0
10364627	eugenosedin-A			C23H29ClN2O3	CC=CC1=CC(=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3Cl)O)OC	JDGBIKNZEAPPMR-ZZXKWVIFSA-N	No	4.5	416.187	0
10327116	Myrtucommulone A			C38H52O10	CC(C)C(C1=C(C(=C(C(=C1O)C(=O)C(C)C)O)C(C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O	BIHONVMOJSPPFL-UHFFFAOYSA-N	No	7.2	668.356	0
71588076	C34-Aceta			C194H296N54O69S2	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC5=CNC6=CC=CC=C65)N	STQHMJVMKJJNMI-VXPTUBBGSA-N	No	-22.3	4552.082	0
189021	14133-24-5			C15H13N3O	CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=CC=N3)C	NADVLYCKRMAINU-UHFFFAOYSA-N	No	2.1	251.106	0
71454399	Lusupultide			C182H310N40O35	CCC(C)C(C(=O)NCC(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC=N1)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C5CCCN5C(=O)C(C(C)CC)NC(=O)CN	GUKVIRCHWVCSIZ-ROKJYLDNSA-N	No	16.4	3617.374	0
11090	N-(2-Nitrophenyl)acetamide			C8H8N2O3	CC(=O)NC1=CC=CC=C1[N+](=O)[O-]	BUNFNRVLMKHKIT-UHFFFAOYSA-N	No	1	180.053	0
3805891	AC1MWVTC			C8H5F3N2O3	C1=CC=C(C(=C1)NC(=O)C(F)(F)F)[N+](=O)[O-]	RDHSJZAEIBUROF-UHFFFAOYSA-N	No	2.1	234.025	0
289368	63467-80-1			C6H9NO3	CCN1C(=O)CC(C1=O)O	PLQFPWUYWKWMJU-UHFFFAOYSA-N	No	-1	143.058	0
6857686	Tetrahydrogestrinone		HMDB0004626	C21H28O2	CCC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)CC)O	OXHNQTSIKGHVBH-ANULTFPQSA-N	No	3	312.209	0
16045418	MK-4965			C20H13Cl2N5O2	C1=CC(=C(C=C1OCC2=C3C=CC(=NC3=NN2)N)OC4=CC(=CC(=C4)C#N)Cl)Cl	KXDIHAQCVNNLIB-UHFFFAOYSA-N	No	4.5	425.045	0
7767	N-METHYLDIETHANOLAMINE			C5H13NO2	CN(CCO)CCO	CRVGTESFCCXCTH-UHFFFAOYSA-N	No	-1.1	119.095	0
5358951	Roquefortine			C22H23N5O2	CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25	SPWSUFUPTSJWNG-SXGWCWSVSA-N	No	3	389.185	0
324941	Roquefortine C			C22H23N5O2	CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25	SPWSUFUPTSJWNG-UHFFFAOYSA-N	No	3	389.185	0
2724265	1883-09-6			C4H12Cl2N2O2	C(CN)C(C(=O)O)N.Cl.Cl	CKAAWCHIBBNLOJ-QTNFYWBSSA-N	Yes	NA	190.028	0
18218194	Cys-Glu		HMDB0028774	C8H14N2O5S	C(CC(=O)O)C(C(=O)O)NC(=O)C(CS)N	BUXAPSQPMALTOY-UHFFFAOYSA-N	No	-3.4	250.062	0
11469229	QUINOXALINEDIONE			C8H4N2O2	C1=CC2=NC(=O)C(=O)N=C2C=C1	SEPKUNXLGWMPHL-UHFFFAOYSA-N	No	0.2	160.027	0
16129759	Gallidermin			C98H141N25O23S4	CCC(C)C(C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CC2=CC=CC=C2)CC(C)C)C(=O)NC3C(SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)C(=O)NCC(=O)NC5CSCC6C(=O)NC=CSCC(C(=O)NC(C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC5=O)CC8=CC=CC=C8)CC(=O)N)C)N	AHMZTHYNOXWCBS-JVRNKKCXSA-N	No	-1.4	2164.955	0
13065	2,2-DIPHENYLPROPANE			C15H16	CC(C)(C1=CC=CC=C1)C2=CC=CC=C2	MILSYCKGLDDVLM-UHFFFAOYSA-N	No	5.2	196.125	0
15655	CYCLOPROPANECARBOXYLIC ACID	C16267		C4H6O2	C1CC1C(=O)O	YMGUBTXCNDTFJI-UHFFFAOYSA-N	No	0.6	86.037	0
449035	niraxostat			C16H17N3O3	CC(C)(C)COC1=C(C=C(C=C1)N2C=C(C=N2)C(=O)O)C#N	AETHRPHBGJAIBT-UHFFFAOYSA-N	No	2.8	299.127	0
10406442	5H-Imidazo[4,5-c]pyridine, 5-[(4-bromophenyl)methyl]-2-phenyl-			C19H14BrN3	C1=CC=C(C=C1)C2=NC3=CN(C=CC3=N2)CC4=CC=C(C=C4)Br	BAONJJYITSLFLE-UHFFFAOYSA-N	No	3.9	363.037	0
135413532	174634-09-4			C20H21Cl2N3O2	CN(C)CCNC1=C2C(=C3C=CC(=CC3=N1)O)C4=CC=CC=C4C2=O.Cl.Cl	HAYAYGFVSIWSGQ-UHFFFAOYSA-N	Yes	NA	405.101	0
21909918	Piperazine, diphenyl-			C16H18N2	C1CN(C(CN1)C2=CC=CC=C2)C3=CC=CC=C3	LDKBTTCUTLPCOC-UHFFFAOYSA-N	No	2.9	238.147	0
101574147	DPP-II			C51H47N3O5S	CCCCN1C(=C2C(=C(N(C2=O)CCCC)C3=CC=C(C=C3)C4=CC=C(S4)C=O)C1=O)C5=CC=C(C=C5)C6=CC=C(C=C6)N(C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC	JGPBSLJDFKGWQK-UHFFFAOYSA-N	No	10.6	813.324	0
70697788	sibiskoside			C16H24O8	CC(=CC1CC(=CCOC2C(C(C(C(O2)CO)O)O)O)C(=O)O1)C	AYOGZIXAHOAPOK-QKAQTOFFSA-N	No	-0.3	344.147	0
16656685	DANEGAPTIDE	D09599		C14H17N3O4	C1C(CN(C1C(=O)O)C(=O)CN)NC(=O)C2=CC=CC=C2	BIZKIHUJGMSVFD-MNOVXSKESA-N	No	-2.7	291.122	0
53630515	caffeinol			C8H10N4O3	CN1C=NC2=C1C(=O)N(C(=O)N2C)CO	NXGJWKRNZOULRN-UHFFFAOYSA-N	No	-0.1	210.075	0
204109	Netoglitazone	D05150		C21H16FNO3S	C1=CC=C(C(=C1)COC2=CC3=C(C=C2)C=C(C=C3)CC4C(=O)NC(=O)S4)F	PKWDZWYVIHVNKS-UHFFFAOYSA-N	No	4.9	381.083	0
12248	3-PENTEN-2-ONE			C5H8O	CC=CC(=O)C	LABTWGUMFABVFG-UHFFFAOYSA-N	No	0.5	84.058	0
170362	Varenicline tartrate			C17H19N3O6	C1C2CNCC1C3=CC4=NC=CN=C4C=C23.C(C(C(=O)O)O)(C(=O)O)O	TWYFGYXQSYOKLK-WUUYCOTASA-N	Yes	NA	361.127	0
75664	2-Methylthiophene-3-thiol		HMDB0039787	C5H6S2	CC1=C(C=CS1)S	AQXLMAYNBMTBHD-UHFFFAOYSA-N	No	2.2	129.991	0
83791	Aminomethanesulfonic acid			CH5NO3S	C(N)S(=O)(=O)O	OBESRABRARNZJB-UHFFFAOYSA-N	No	-4	110.999	0
9806065	UNII-QM05G7NM4H			C25H25Cl2N3O4	CC1=NN=C(O1)C2=CC3=C(O2)C=CC=C3OCC(CN4CCC(CC4)C5=CC(=C(C=C5)Cl)Cl)O	XIYDIPLATGRHEC-SFHVURJKSA-N	No	5.1	501.122	0
93683	Methyl 2-chlorophenylacetate			C9H9ClO2	COC(=O)CC1=CC=CC=C1Cl	KHBWTRFWQROKJZ-UHFFFAOYSA-N	No	2.3	184.029	0
13601	1,2-CYCLOHEXANEDIOL			C6H12O2	C1CCC(C(C1)O)O	PFURGBBHAOXLIO-UHFFFAOYSA-N	No	0.2	116.084	0
4714983	1-benzylpiperidine-4-carboxylic acid			C13H17NO2	C1CN(CCC1C(=O)O)CC2=CC=CC=C2	ZMVSVQMWFTZSJQ-UHFFFAOYSA-N	No	-0.5	219.126	0
5351164	Rhaponticine			C21H24O9	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	GKAJCVFOJGXVIA-NSCUHMNNSA-N	No	0.5	420.142	0
62300	p-Fluorofentanyl			C22H27FN2O	CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F	KXUBAVLIJFTASZ-UHFFFAOYSA-N	No	4.2	354.211	0
3041260	(+)-cis-3-Methylfentanyl			C23H30N2O	CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3	MLQRZXNZHAOCHQ-KNQAVFIVSA-N	No	4.5	350.236	0
5745882	UNII-H488I3A7GJ			C23H30N2O	CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3	MLQRZXNZHAOCHQ-DENIHFKCSA-N	No	4.5	350.236	0
129774303	galactose pyruvate			C9H14O9	CC(=O)C(=O)OC1(C(C(C(C(O1)CO)O)O)O)O	RIFUIRZZVCMZPC-RZTSUAATSA-N	No	-2.4	266.064	0
72941846	Polyheme			C13H18NO8P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.C(CC=O)CC=O	SKKYPUWZZNPUMG-UHFFFAOYSA-N	Yes	NA	347.077	0
71556891	Batifiban			C34H47N11O9S2	C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCN=C(N)N)C(=O)N	UUQHAAWMCLITRZ-KEOOTSPTSA-N	No	-2.8	817.3	0
23583058	IDX899			C20H17ClN3O3P	CC1=CC(=CC(=C1)C=CC#N)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N)OC	CGBYTKOSZYQOPV-ONEGZZNKSA-N	No	3	413.07	0
63079	2,3,3',4',5,6-Hexachlorobiphenyl			C12H4Cl6	C1=CC(=C(C=C1C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl)Cl	ZAGRQXMWMRUYRB-UHFFFAOYSA-N	No	7.2	359.841	0
500460	3(2H)-Isoflavene			C15H12O	C1C(=CC2=CC=CC=C2O1)C3=CC=CC=C3	CNNBJLXLTIKXGJ-UHFFFAOYSA-N	No	3.4	208.089	0
53907372	dinitrothiocyanobenzene			C7H3N3O4S	C1=CC(=C(C(=C1)SC#N)[N+](=O)[O-])[N+](=O)[O-]	IBHOXPYFBZYILI-UHFFFAOYSA-N	No	2.1	224.984	0
11012140	17351-62-1			C17H37NO3	CCCC[N+](CCCC)(CCCC)CCCC.C(=O)(O)[O-]	HKVLOZLUWWLDFP-UHFFFAOYSA-M	Yes	NA	303.277	0
9921021	Methyl piperate			C13H12O4	COC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	VOZJBFJHMHRLDN-ZUVMSYQZSA-N	No	3	232.074	0
258091	Piperazine tartrate			C8H16N2O6	C1CNCCN1.C(C(C(=O)O)O)(C(=O)O)O	VNFVKWMKVDOSKT-UHFFFAOYSA-N	Yes	NA	236.101	0
25171222	17-Dihydroexemestane			C20H26O2	CC12CCC3C(C1CCC2O)CC(=C)C4=CC(=O)C=CC34C	NFDPYPMRHKQTDM-IMAGCOIZSA-N	No	3.4	298.193	0
152424	Thyroxine glucuronide		HMDB0010326	C21H19I4NO10	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3C(C(C(C(O3)C(=O)O)O)O)O)I)I)CC(C(=O)O)N	RGHRJBIKIYUHEV-SGPDEFQSSA-N	No	0.8	952.719	0
29981213	UNII-80P21U35CE			C25H34O7	CCCC1OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)O	JBVVDXJXIDYDMF-NHBVPODDSA-N	No	1.3	446.23	0
11047056	13951-70-7			C21H28O6	CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O	SEKYBDYVXDAYPY-ILNISADRSA-N	No	1.2	376.189	0
98915	1-Adamantanecarbonyl chloride			C11H15ClO	C1C2CC3CC1CC(C2)(C3)C(=O)Cl	MIBQYWIOHFTKHD-UHFFFAOYSA-N	No	3.6	198.081	0
441345	Flavoxate hydrochloride	D00718		C24H26ClNO4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4.Cl	XOEVKNFZUQEERE-UHFFFAOYSA-N	Yes	NA	427.155	0
3081441	Reineckate			C4H6CrN6S4-	C(#N)[S-].C(#N)[S-].C(#N)[S-].C(#N)[S-].N.N.[Cr+3]	CLFAPTXAJGBEMW-UHFFFAOYSA-J	Yes	NA	317.894	-1
5492889	Morphine hydrochloride trihydrate	D02271		C17H26ClNO6	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.O.O.O.Cl	XELXKCKNPPSFNN-BJWPBXOKSA-N	Yes	NA	375.145	0
441929	beta-Hederin	C08955		C41H66O11	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	IBAJNOZMACNWJD-HVUPOBLPSA-N	No	4.9	734.461	0
443650	Delphinidin 3-glucoside	C12138	HMDB0037997	C21H21O12+	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O	XENHPQQLDPAYIJ-PEVLUNPASA-O	No	NA	465.103	1
441674	Cyanidin 3-O-rutinoside	C08620	HMDB0031458	C27H31O15+	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	USNPULRDBDVJAO-FXCAAIILSA-O	No	NA	595.166	1
7907	2,4-DIMETHYLPENTANE			C7H16	CC(C)CC(C)C	BZHMBWZPUJHVEE-UHFFFAOYSA-N	No	3.4	100.125	0
11542	2,2-DIMETHYLPENTANE			C7H16	CCCC(C)(C)C	CXOWYJMDMMMMJO-UHFFFAOYSA-N	No	3.6	100.125	0
160006	Bruceine A			C26H34O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O	LPZSTPCYWWRQFU-VILODJCFSA-N	No	0.7	522.21	0
83932	Fentanyl hydrochloride	D10811		C22H29ClN2O	CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.Cl	LHCBOXPPRUIAQT-UHFFFAOYSA-N	Yes	NA	372.197	0
6484262	4-(aminomethyl)-1-methylpiperidin-4-ol			C7H16N2O	CN1CCC(CC1)(CN)O	JUHFGHWNBYGKCW-UHFFFAOYSA-N	No	-1	144.126	0
53627699	pentenyl			C5H7	[CH2]CCC#C	LMYNWNXMBYVPED-UHFFFAOYSA-N	No	2	67.055	0
6456014	Belotecan			C25H27N3O4	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CCNC(C)C)O	LNHWXBUNXOXMRL-VWLOTQADSA-N	No	1.6	433.2	0
10430360	CC-401			C22H24N6O	C1CCN(CC1)CCOC2=CC=CC(=C2)C3=NNC4=C3C=C(C=C4)C5=NC=NN5	XDJCLCLBSGGNKS-UHFFFAOYSA-N	No	3.8	388.201	0
136030638	carbovir-triphosphate			C11H18N5O11P3	C1C(C=CC1N2CNC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	UJVHRCJTPIOZRB-RQJHMYQMSA-N	No	-4	489.022	0
3083444	Idraparinux	D10471		C38H55Na9O49S7	COC1C(OC(C(C1OC)OC)OC2C(C(C(OC2C(=O)[O-])OC3C(OC(C(C3OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC4C(C(C(OC4C(=O)[O-])OC5C(OC(C(C5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	MVPQUSQUURLQKF-MCPDASDXSA-E	Yes	NA	1725.894	0
16202213	UNII-H44R6RJT3S			C53H88N4O51S8	COC1C(OC(C(C1OC)NC(=O)CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC6C(C(C(OC6C(=O)O)OC7C(OC(C(C7OS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O	MUQWDYYIYNYBQD-OFHININYSA-N	No	-9.3	1852.218	0
10475314	PCERA-1			C18H30NO6P	CCCCCCCC(=O)NC(C1=CC(=CC=C1)OC)C(C)OP(=O)(O)O	WSWXSQNYFMZUDP-KSSFIOAISA-N	No	2.7	387.181	0
4193442	96476-01-6			C40H56N2O5	C1CCC(CC1)N(C2CCCCC2)C(=O)COC3=CC=CC=C3OC4=CC=CC=C4OCC(=O)N(C5CCCCC5)C6CCCCC6	SPJLINWMLSKBNV-UHFFFAOYSA-N	No	9.7	644.419	0
5489459	4(G)-alpha-Glucopyranosyl-rutin			C33H40O21	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O	PFPQMWRASYNLMZ-LGIMBNBCSA-N	No	-2.9	772.206	0
73599	Panaxatriol			C30H52O4	CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)O)C)C	QFJUYMMIBFBOJY-UXZRXANASA-N	No	5.5	476.387	0
129651825	sugar-boronic acid			C12H24BO13	[B](O)O.C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O	ACKISMPNRSQPLC-AKSHDPDZSA-N	Yes	NA	387.131	0
193832	1-butylpyridinium			C9H14N+	CCCC[N+]1=CC=CC=C1	REACWASHYHDPSQ-UHFFFAOYSA-N	No	2.2	136.113	1
2734171	1-Butylpyridinium Chloride			C9H14ClN	CCCC[N+]1=CC=CC=C1.[Cl-]	POKOASTYJWUQJG-UHFFFAOYSA-M	Yes	NA	171.081	0
118791	35207-08-0			C7H8N2O3S	C1=CC=C(C=C1)S(=O)(=O)NC(=O)N	GHDLZGOOOLEJKI-UHFFFAOYSA-N	No	0.3	200.026	0
8679	N-Phenyl-2-naphthylamine	C14694	HMDB0032865	C16H13N	C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2	KEQFTVQCIQJIQW-UHFFFAOYSA-N	No	5.1	219.105	0
129652156	ferric-sorbitol citrate			C12H13FeO13	C1C(=O)OC(C2(C(OC(=O)CC1(C(=O)O2)O)([C-](C(=[Fe+])O)O)O)O)(CO)O	INCHBTSCDAIRIM-RHJTYEDOSA-N	No	NA	420.971	0
9865387	Rosiglitazone hydrochloride			C18H20ClN3O3S	CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.Cl	XRSCTTPDKURIIJ-UHFFFAOYSA-N	Yes	NA	393.091	0
114900	MCDF			C13H7Cl3O	CC1=C2C(=CC(=C1)Cl)C3=C(C=C(C=C3O2)Cl)Cl	RPMARRQIRRJWEZ-UHFFFAOYSA-N	No	6.1	283.956	0
15649414	1-hydroxy-4,6-dimethyl-2(1H)-pyrimidinone			C6H8N2O2	CC1=CC(=NC(=O)N1O)C	AHYJQSURSGRPSR-UHFFFAOYSA-N	No	-0.3	140.059	0
1201418	4-METHYLTHIAZOLE-2-THIOL			C4H5NS2	CC1=CSC(=S)N1	NLHAIPFBNQZTMY-UHFFFAOYSA-N	No	1.2	130.986	0
14076877	O-Desmethyl Pyrilamine			C16H21N3O	CN(C)CCN(CC1=CC=C(C=C1)O)C2=CC=CC=N2	FCFBHFOEKQWQBR-UHFFFAOYSA-N	No	2.9	271.168	0
71491874	Fermagate			CH20Fe2Mg4O19	C(=O)([O-])[O-].O.O.O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Fe+3].[Fe+3]	VESOWWBEYMMDFG-UHFFFAOYSA-A	Yes	NA	543.87	0
192929	Magnesium hydroxycarbonate			CH2MgO4	[H+].C(=O)([O-])[O-].[OH-].[Mg+2]	OUHCLAKJJGMPSW-UHFFFAOYSA-L	Yes	NA	101.98	0
69988	2-Methoxyhydroquinone		HMDB0137138	C7H8O3	COC1=C(C=CC(=C1)O)O	LAQYHRQFABOIFD-UHFFFAOYSA-N	No	0.5	140.047	0
91932550	Ocufilcon D			C20H30O9	CC(=C)C(=O)O.CC(=C)C(=O)OCCO.CC(=C)C(=O)OCCOC(=O)C(=C)C	KKOWZRLUUCIGQY-UHFFFAOYSA-N	Yes	NA	414.189	0
5363203	trans-2-Heptenyl acetate		HMDB0032307	C9H16O2	CCCCC=CCOC(=O)C	AWCPMVVOGVEPRC-VOTSOKGWSA-N	No	2.5	156.115	0
121596726	glyceraldehyde-2-phosphate			C3H5O6P-2	C(C(C=O)OP(=O)([O-])[O-])O	XWNOCINUJAJTTH-UHFFFAOYSA-L	No	-2.8	167.982	-2
7275810	Thymodepressin	D10651		C16H19N3O5	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CCC(C(=O)O)N	CATMPQFFVNKDEY-DGCLKSJQSA-N	No	-2.7	333.132	0
23668479	Raltegravir potassium	D07133		C20H20FKN6O5	CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)[O-])C(=O)NCC3=CC=C(C=C3)F.[K+]	IFUKBHBISRAZTF-UHFFFAOYSA-M	Yes	NA	482.112	0
11678534	MK-0533			C28H24F3NO6	CCC(C(=O)O)OC1=CC=CC(=C1)N2C(=C(C3=C2C=C(C=C3)OC(F)(F)F)C(=O)C4=CC=C(C=C4)OC)C	STWITCBWQHTJFJ-XMMPIXPASA-N	No	7	527.156	0
91440	Sennoside B	C13526	HMDB0002783	C42H38O20	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O	IPQVTOJGNYVQEO-AIFLABODSA-N	No	1.2	862.196	0
45359883	Amaroswerin	C17519		C29H30O14	C=CC1C(OC=C2C1(CCOC2=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4C5=CC(=CC=C5)O)O)O	UZYZCCWBBBCDAD-WCYQFIIKSA-N	No	1.3	602.164	0
44149306	ADDERALL 5			C64H99N7O20S2	CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.C(C(C(=O)O)N)C(=O)O.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O.OS(=O)(=O)O.OS(=O)(=O)O	VTFVQGBQUAFYRX-SRNDKPQXSA-N	Yes	NA	1349.639	0
9821437	OT-7100			C20H24N4O4	CCCCC1=NC2=CC=NN2C(=C1)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC	MNHNKSHVCZIRDP-UHFFFAOYSA-N	No	3.1	384.18	0
23652627	CHEMBL2380802			C15H17FN4O	C1CN2CCC1N(CC2)C3=NN=C(O3)C4=CC=C(C=C4)F	LZNSXAAOXCUXIS-UHFFFAOYSA-N	No	2.3	288.139	0
16197784	Oligo B			C150H177N42O88P11	CC1=CN(C(=O)N=C1N)C2C3C(C(O2)(CO3)CO)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)OC)OP(=O)(O)OCC67COC(C6OP(=O)(O)OCC8C(C(C(O8)N9C=CC(=NC9=O)N)OC)OP(=O)(O)OCC12COC(C1OP(=O)(O)OCC1C(C(C(O1)N1C=NC3=C1N=CN=C3N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC3=C1N=C(NC3=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC3=C1N=C(NC3=O)N)OC)OP(=O)(O)OCC13COC(C1OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)OC)OP(=O)(O)OCC14COC(C1OP(=O)(O)OCC1C(C(C(O1)N1C=NC5=C1N=CN=C5N)OC)OC(=O)C1=CC5=C(C=C1)C(=O)OC51C5=C(C=C(C=C5)O)OC5=C1C=CC(=C5)O)C(O4)N1C=C(C(=NC1=O)N)C)C(O3)N1C=C(C(=NC1=O)N)C)C(O2)N1C=C(C(=NC1=O)N)C)C(O7)N1C=C(C(=NC1=O)N)C	LRMQCJCMKQSEJD-UHFFFAOYSA-N	No	-27.4	4315.781	0
71204	Apovincamine	C09035		C21H24N2O2	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC	OZDNDGXASTWERN-CTNGQTDRSA-N	No	3.8	336.184	0
476861	terameprocol	D09014		C22H30O4	CC(CC1=CC(=C(C=C1)OC)OC)C(C)CC2=CC(=C(C=C2)OC)OC	ORQFDHFZSMXRLM-IYBDPMFKSA-N	No	5.6	358.214	0
263677	2826-25-7			C11H8N2	CC1=CC=C(C=C1)C=C(C#N)C#N	JIFVPBALUHDGEP-UHFFFAOYSA-N	No	2.4	168.069	0
1133645	2-Isobutyl-1H-benzoimidazol-5-ylamine			C11H15N3	CC(C)CC1=NC2=C(N1)C=C(C=C2)N	RJLQCCDURNZGNW-UHFFFAOYSA-N	No	2.9	189.127	0
5339253	2-{5-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]furan-2-yl}benzoic acid			C14H10N4O3	C1=CC=C(C(=C1)C2=CC=C(O2)C=NN3C=NN=C3)C(=O)O	UYDKEKZHTUGOII-REZTVBANSA-N	No	1.7	282.075	0
54696356	Simocyclinone D8			C46H42ClNO18	CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C45C(C3O)(O4)C(CC6(C5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C	PLEGMCYXNQPJNV-TYXWGSLYSA-N	No	0.9	931.209	0
185772	2,3-dihydroxypropanamide			C3H7NO3	C(C(C(=O)N)O)O	XLGVHAQDCFITCH-UHFFFAOYSA-N	No	-2.2	105.043	0
339496	1-Hydroxy-1,2-benziodoxol-3(1H)-one 1-oxide			C7H5IO4	C1=CC=C2C(=C1)C(=O)OI2(=O)O	CQMJEZQEVXQEJB-UHFFFAOYSA-N	No	1.4	279.923	0
130312	Sulperazone			C33H38N10O13S3	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O.CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C	WIKQLQXZUYAZQC-WYWOCYEQSA-N	Yes	NA	878.178	0
6483876	1-Benzyl-1H-pyrazole-4-carboxylic acid			C11H10N2O2	C1=CC=C(C=C1)CN2C=C(C=N2)C(=O)O	KGDOHXYALMXHLF-UHFFFAOYSA-N	No	1.4	202.074	0
11651448	beta-elemenal			C15H22O	CC(=C)C1CC(CCC1(C)C=C)C(=C)C=O	DJZHNAGRSWMVPA-QLFBSQMISA-N	No	4.7	218.167	0
91748583	elemenal			C15H22O	CC(=C)C1CC(CCC1(C)C=C)C(=C)C=O	DJZHNAGRSWMVPA-YMAMQOFZSA-N	No	4.7	218.167	0
102144660	Nobiliside A			C54H87NaO26S	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6C5=CC(C78C6(CCC7(C(OC8=O)(C)CCCC(C)(C)O)O)C)O)C)OS(=O)(=O)[O-])O)C)O)OC9C(C(C(C(O9)CO)O)OC)O)O.[Na+]	GCETUMCGHVDNSG-FOENSWQZSA-M	Yes	NA	1206.51	0
56842232	LA 419			C14H18N2O7S	CCSC1C(=CC=CN1)C(=O)OC2COC3C2OCC3O[N+](=O)[O-]	ISKSFVDWBALXEP-ZLUZDFLPSA-N	No	1.6	358.083	0
2735572	2-Bromo-5-iodobenzoic acid			C7H4BrIO2	C1=CC(=C(C=C1I)C(=O)O)Br	QPKKBDSNZFSSOD-UHFFFAOYSA-N	No	2.9	325.844	0
129698095	decylrhodamine			C10H21Rh-	CCCCCCCCC[CH2-].[Rh]	IZIMLHPDNVWJCK-UHFFFAOYSA-N	Yes	NA	244.07	-1
143780	Propadienal			C3H2O	C=C=C=O	TURAMGVWNUTQKH-UHFFFAOYSA-N	No	0.4	54.011	0
91126475	n-methacryloyl-l-tyrosine methyl ester			C14H17NO4	CC(=C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC	WYSWCUHTHPZUNE-LBPRGKRZSA-N	No	1.3	263.116	0
193431	7050-24-0			C21H32O5	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)CO)O	UQRPWWKJWZFNAE-GMPOBFAFSA-N	No	1.4	364.225	0
3030063	AP 125			C22H22Cl4N2O4	CC1=CC(=CC(=C1OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3C)Cl)Cl)Cl)Cl	URIZQWWMBPZQGF-UHFFFAOYSA-N	No	5.6	520.03	0
12309823	o-Dianisidine hydrochloride			C14H17ClN2O2	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl	QHRTZMDBPOUHPU-UHFFFAOYSA-N	Yes	NA	280.098	0
192284	Buame			C22H33NO	CCCCNC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	FSASUYCRSCVLGC-AANPDWTMSA-N	No	5.5	327.256	0
53440242	1082503-79-4			C13H23BN2O2	B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2C)CC)C	WCVMGDHLFGKAEC-UHFFFAOYSA-N	No	NA	250.185	0
56841833	JEB protocol			C92H130N17O38PtS3+	[CH3-].[CH3-].CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.C1CC(C1)(C(=O)O)C(=O)O.[Pt+2]	HSICCVHMVGWGJK-DZWCVEQBSA-O	Yes	NA	2371.757	1
73555266	5-Methyl-4-oxo-3-(2,4-pentadien-1-yl)-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate			C21H28O3	CC1C(C=C(C1=O)CC=CC=C)OC(=O)C2C(C2(C)C)C=C(C)C	FSDCEPIKMINPET-UHFFFAOYSA-N	No	5	328.204	0
25212471	SC29EK			C168H266N42O54	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)N	ZPBBRCQSQDYDSV-FVYZORJTSA-N	No	-30.7	3736.939	0
53226171	1261992-51-1			C14H9ClO4	C1=CC(=CC(=C1)C(=O)O)C2=CC(=C(C=C2)C(=O)O)Cl	SEOIMCAUVMASRO-UHFFFAOYSA-N	No	3.2	276.019	0
3678	ALVERINE	D07440	HMDB0015554	C20H27N	CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2	ZPFXAOWNKLFJDN-UHFFFAOYSA-N	No	5.3	281.214	0
16661716	TMPAB-o-M			C23H20BF2N3O2	B(N1C(=CC(=C1C(=C2C(=CC(=N2)C)C)C3=CC=CC=C3N4C(=O)C=CC4=O)C)C)(F)F	NMMGZXJCAOQPPF-DQRAZIAOSA-N	No	NA	419.162	0
135616202	8H-Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine			C6H4N6	C1=NNC2=C1C3=NC=NN3C=N2	UVCLVQXCCHSVTH-UHFFFAOYSA-N	No	0.1	160.05	0
9816527	339071-18-0			C11H14ClN3O2	C1COCCN1C2=C(C=C(C=C2)N=CNO)Cl	ZTXADXBIGLLOFX-UHFFFAOYSA-N	No	1.3	255.077	0
6334639	Nicavir			C10H13N5O6P+	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)O)N=[N+]=[N-]	WNJGLNJERJHPBY-XLPZGREQSA-P	No	0.2	330.06	1
165262	3,3',5-Triiodothyronamine			C14H12I3NO2	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CCN)I)I)O	KIXGKGGCXPSNDX-UHFFFAOYSA-N	No	4.4	606.8	0
49768000	T-651			C195H299N53O67S2	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C	QNVNUQMBTFFSTD-GCZLLSKISA-N	No	-17.9	4521.113	0
3086656	Macranthoidin A			C59H96O27	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O	VUEGHZSQVJADCO-LDNGJIBLSA-N	No	-1.9	1236.614	0
101618854	Macranthoside			C26H34O13	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)OC)OC	XQLITKNUAOUVNN-VDNRVANUSA-N	No	-0.7	554.2	0
135396862	Macranthoside B			C53H86O22	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)O	KPDVIKCSTOVVEA-IMOSQMOHSA-N	No	-0.1	1074.561	0
504067	9H-Carbazole-3-carbaldehyde		HMDB0029743	C13H9NO	C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)C=O	WRBOHOGDAJPJOQ-UHFFFAOYSA-N	No	3.2	195.068	0
396813	260443-89-8			C14H11FN2S	CC1=C(C=CC(=C1)C2=NC3=C(S2)C=CC(=C3)F)N	IFWLHIIUGSEKKE-UHFFFAOYSA-N	No	3.8	258.063	0
9804228	Phortress			C20H25Cl2FN4OS	CC1=C(C=CC(=C1)C2=NC3=C(S2)C=CC(=C3)F)NC(=O)C(CCCCN)N.Cl.Cl	QZSMNTOCJVVFEU-CKUXDGONSA-N	Yes	NA	458.111	0
24957182	AMG 487			C32H28F3N5O4	CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F	WQTKNBPCJKRYPA-OAQYLSRUSA-N	No	5.2	603.209	0
65476	Cephradine dihydrate			C16H23N3O6S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O.O.O	HBKDHIDYMXXJLI-OEDJVVDHSA-N	Yes	NA	385.131	0
42632610	CHEMBL484814			C16H14N2O4S	CN1C(=C(OC1=O)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC=CC=C3	UUQDSPWZJMNRIR-UHFFFAOYSA-N	No	1.7	330.067	0
151245	5014-83-5			C15H11NO2	C1=CC=C(C=C1)C2=C(OC(=O)N2)C3=CC=CC=C3	LDPBTGBWTUWCBU-UHFFFAOYSA-N	No	3	237.079	0
102030157	Hesperetin monoglucuronide			C22H20O11	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O)C4C(C(C(C(O4)C(=O)O)O)O)O)O	FBZAABVFGQZXDS-MJCUULBUSA-N	No	0.8	460.101	0
102030156	Eriodictyol monoglucuronide			C21H18O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3O)C4C(C(C(C(O4)C(=O)O)O)O)O)O)O	UXSJYLHWPORWQF-SLHNCBLASA-N	No	0.5	446.085	0
90920786	1,10-dithia-4,7-diazacyclotridecane-3,8-dicarboxylic acid			C11H20N2O4S2	C1CSCC(NCCNC(CSC1)C(=O)O)C(=O)O	KBDRLNFSEUWURL-UHFFFAOYSA-N	No	-4.5	308.086	0
91084731	1,10-dithia-4,7-diazacyclotetradecane-3,8-dicarboxylic acid			C12H22N2O4S2	C1CCSCC(NCCNC(CSC1)C(=O)O)C(=O)O	QBHVBMLWSQPBRB-UHFFFAOYSA-N	No	-4.1	322.102	0
6451150	Sitagliptin phosphate			C16H18F6N5O5P	C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.OP(=O)(O)O	IQFYVLUXQXSJJN-SBSPUUFOSA-N	Yes	NA	505.095	0
44564107	Mipomersen sodium			C230H305N67Na19O122P19S19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])SC3CC(OC3COP(=O)([O-])SC4CC(OC4COP(=O)([O-])SC5CC(OC5COP(=O)([O-])SC6CC(OC6COP(=O)([O-])SC7CC(OC7COP(=O)([O-])SC8CC(OC8COP(=O)([O-])SC9CC(OC9COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=NC2=C1N=C(NC2=O)N)CO)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=NC1=O)N)C)SP(=O)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)SP(=O)([O-])OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)SP(=O)([O-])OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	OSGPYAHSKOGBFY-KMHHXCEHSA-A	Yes	NA	7591.755	0
100927620	Pyrimidopurinone			C13H13N5O4	C1C(C(OC1N2C=NC3=C2C(=O)N4C=CC=NC4=N3)CO)O	YOFNHYQGJJPYKA-UHFFFAOYSA-N	No	-1.3	303.097	0
3035829	Bismerthiazol			C5H6N6S4	C(NC1=NNC(=S)S1)NC2=NNC(=S)S2	RSNWORHVUOZYLT-UHFFFAOYSA-N	No	1.3	277.954	0
66417	16-Ketoestradiol	C14383	HMDB0000406	C18H22O3	CC12CCC3C(C1CC(=O)C2O)CCC4=C3C=CC(=C4)O	KJDGFQJCHFJTRH-YONAWACDSA-N	No	2.9	286.157	0
9851693	Isofebrifugine	C10698		C16H19N3O3	C1CC2C(CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1	YLYLCQRQSRDSQR-ADTLFGHVSA-N	No	0.4	301.143	0
6358	2-Bromopropane			C3H7Br	CC(C)Br	NAMYKGVDVNBCFQ-UHFFFAOYSA-N	No	1.8	121.973	0
122097	Soyasaponin I	C08983		C48H78O18	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	PTDAHAWQAGSZDD-IOVCITQVSA-N	No	2.4	942.519	0
3012117	GGTI-286			C23H31N3O3S	CC(C)CC(C(=O)OC)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC=C2	IENQPUVVSDIXCT-UTKZUKDTSA-N	No	3.9	429.209	0
43495	2,3,4,6,7,8-HEXACHLORODIBENZOFURAN	C18110		C12H2Cl6O	C1=C2C3=CC(=C(C(=C3OC2=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	XTAHLACQOVXINQ-UHFFFAOYSA-N	No	7.1	373.821	0
11495398	CB-52			C26H43NO3	CCCCCCC1=C(C=C(C=C1)O)OCCCCCCCCCCC(=O)NC2CC2	BHJRHOCTESKVMJ-UHFFFAOYSA-N	No	8.1	417.324	0
95093	4-Bromo-4'-hydroxybiphenyl			C12H9BrO	C1=CC(=CC=C1C2=CC=C(C=C2)Br)O	ARUBXNBYMCVENE-UHFFFAOYSA-N	No	4.7	247.984	0
17164245	N-(1H-indazol-5-yl)acetamide			C9H9N3O	CC(=O)NC1=CC2=C(C=C1)NN=C2	XGVHKKOLBJMLLQ-UHFFFAOYSA-N	No	1.4	175.075	0
458498	N-(4-hydroxybenzyl)acetamide			C9H11NO2	CC(=O)NCC1=CC=C(C=C1)O	KVIZYCBDCWXNOQ-UHFFFAOYSA-N	No	0.6	165.079	0
3080594	3-Methoxyacetaminophen			C9H11NO3	CC(=O)NC1=CC(=C(C=C1)O)OC	KIZWIAQUWRXFNC-UHFFFAOYSA-N	No	0	181.074	0
134827327	His-Glu-Ser-Ser-Val-Gln-Asp-Ile-Ile-Thr			C47H77N13O19	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CN=CN1)N	NHIHJWUSGGKONT-XBNSQNAMSA-N	No	-7.2	1127.546	0
9890875	isosorbide-2,5-diaspirinate			C24H22O10	CC(=O)OC1=CC=CC=C1C(=O)OC2COC3C2OCC3OC(=O)C4=CC=CC=C4OC(=O)C	HUDBTWVKIKXIGG-CIAFKFPVSA-N	No	2.3	470.121	0
71300922	Dihydroartemisinin mixture with piperaquine tetraphosphate			C44H68Cl2N6O21P4	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C.C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C6C=CC(=CC6=NC=C5)Cl.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O	NPLOXHOFYUTPAZ-GLWQFRTASA-N	Yes	NA	1210.277	0
9895066	Tasidotin			C32H58N6O5	CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C)(C)C)NC(=O)C(C(C)C)N(C)C	QMCOCIWNMHBIIA-LROMGURASA-N	No	3.7	606.447	0
24846	Hydroxylamine sulfate (2:1)			H8N2O6S	[NH3+]O.[NH3+]O.[O-]S(=O)(=O)[O-]	VGYYSIDKAKXZEE-UHFFFAOYSA-L	Yes	NA	164.01	0
25201917	gossypetin anion			C15H9O8-	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)[O-])O)O)O	YRRAGUMVDQQZIY-UHFFFAOYSA-M	No	2.5	317.03	-1
67041278	nitroimidazopyran			C6H3N3O3	C1=COC2=NC(=NC2=C1)[N+](=O)[O-]	KDBDODKQLZKLIU-UHFFFAOYSA-N	No	0.9	165.017	0
479499	24502-79-2	C17415		C21H22O6	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C	BATBOVZTQBLKIL-QGZVFWFLSA-N	No	5	370.142	0
49852344	pADPr			C45H65N15O40P6	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)OC5C(C(OC5N6C=NC7=C6N=CN=C7N)COP(=O)(O)OP(=O)(O)OCC8C(C(C(O8)OC9C(C(OC9N1C=NC2=C1N=CN=C2N)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)O)O)O)O)O)O)O)O)O)O)O	IGRMNVDFXYJEQD-CUNODCQDSA-N	No	-16.5	1641.194	0
61852	Potassium hexachloropalladate(IV)			Cl6K2Pd	Cl[Pd-2](Cl)(Cl)(Cl)(Cl)Cl.[K+].[K+]	OEDRXJBJMMJUSV-UHFFFAOYSA-H	Yes	NA	395.641	0
26937	Clobutinol	D07716	HMDB0032216	C14H22ClNO	CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O	KVHHQGIIZCJATJ-UHFFFAOYSA-N	No	3.2	255.139	0
173885	4-Phenylalanylaminoantipyrine			C20H22N4O2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)N	WTJPUXLQJJVGOF-UHFFFAOYSA-N	No	2.5	350.174	0
9877196	PS-519			C12H19NO4	CCCC1C2C(C(=O)O2)(NC1=O)C(C(C)C)O	KMXHEXRPYSXLRN-JDVQERKKSA-N	No	1.6	241.131	0
11947701	NA			C27H33N2O2+	CCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCC	ZLQJJALHJYCWSH-UHFFFAOYSA-N	No	8	417.254	1
16198036	Teicoplanin A2-2	C12046		C88H97Cl2N9O33	CC(C)CCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O	GHOXVFYORXUCPY-PKMGYIMSSA-N	No	0.3	1877.557	0
98682	5919-29-9			C13H17NO3S	CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C	MYGDFSFTVVUJHF-UHFFFAOYSA-N	No	3.1	267.093	0
88397011	SCHEMBL8997346			C17H24N2O4	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N(C)C=O	FKDJUCYAPFVUIK-GJZGRUSLSA-N	No	1.6	320.174	0
408888	Provell			C82H126N2O29	CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O.CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)O)O)O)C)OC(=O)C)OC(=O)C)O)O	SFCJOAFKJHVNCF-UHFFFAOYSA-N	Yes	NA	1602.845	0
222158	protoveratrine B			C41H63NO15	CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)O)O)O)C)OC(=O)C)OC(=O)C)O)O	BFLXOMFFVWQPAZ-CEEVVQPDSA-N	No	1	809.42	0
5380394	veratrine			C32H49NO9	CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C	DBUCFOVFALNEOO-HWBIYQLFSA-N	No	0.6	591.341	0
3086415	Pirarubicin HCl	D08386		C32H38ClNO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6.Cl	ZPHYPKKFSHAVOE-QXTSSQDCSA-N	Yes	NA	663.208	0
5062077	Met-Gly-Met-Met			C17H32N4O5S3	CSCCC(C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)O)N	BOCWTHDHJPOLAY-UHFFFAOYSA-N	No	-2.2	468.153	0
25195253	LGD-3303			C16H14ClF3N2O	CCC1=C(C2=C(N1CC(F)(F)F)C=CC3=C2C(=CC(=O)N3)Cl)C	OMXGOGXEWUCLFI-UHFFFAOYSA-N	No	4	342.075	0
72964	Neoquassin	C08771		C22H30O6	CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(O3)O)C)OC)C)C)OC	BDQNCUODBJZKIY-NUPPOKJBSA-N	No	2.2	390.204	0
469717	Elvucitabine	D03981		C9H10FN3O3	C1=CC(OC1CO)N2C=C(C(=NC2=O)N)F	HSBKFSPNDWWPSL-VDTYLAMSSA-N	No	-1.3	227.071	0
63023	5alpha-Dihydronorethindrone			C20H28O2	CC12CCC3C(C1CCC2(C#C)O)CCC4C3CCC(=O)C4	OMGILQMNIZWNOK-XDQPPUBWSA-N	No	3.3	300.209	0
6436888	1,2-Ethanediyl dioleate			C38H70O4	CCCCCCCCC=CCCCCCCCC(=O)OCCOC(=O)CCCCCCCC=CCCCCCCCC	NKSOSPOXQKNIKJ-XPWSMXQVSA-N	No	15	590.527	0
71300577	Delimotecan			C31H36N6O8	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OCCCNC(=O)CNC(=O)CNC(=O)CN	MWOPHYKKEDTKAZ-HKBQPEDESA-N	No	-0.8	620.259	0
9848248	UNII-20Y8Q506KT			C25H27N3O5	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OCCCN	XZLHHOGJQUVONU-VWLOTQADSA-N	No	1.2	449.195	0
6918114	11-Keto-beta-boswellic acid			C30H46O4	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	YIMHGPSYDOGBPI-IQQSWPBXSA-N	No	7.2	470.34	0
11168203	3-O-Acetyl-11-keto-beta-Boswellic Acid			C32H48O5	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C	HMMGKOVEOFBCAU-BCDBGHSCSA-N	No	7.2	512.35	0
102029162	Wilfoside C3N			C49H78O16	CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)OC)O	YLHXSKZGPASTOD-BBMCDEHVSA-N	No	3.7	922.529	0
5469231	Wilfoside C1N			C56H90O19	CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)C)OC)O	YUDOHRCAEPBFBO-JBSPSKQRSA-N	No	4.1	1066.608	0
7010502	H-LYS-GLU-OH			C11H21N3O5	C(CCN)CC(C(=O)NC(CCC(=O)O)C(=O)O)N	UGTZHPSKYRIGRJ-YUMQZZPRSA-N	No	-6.3	275.148	0
11464503	IMD-0560			C15H8BrF6NO2	C1=CC(=C(C=C1C(F)(F)F)NC(=O)C2=C(C=CC(=C2)Br)O)C(F)(F)F	SVGRIJCSKWXOPA-UHFFFAOYSA-N	No	5.4	426.964	0
101569142	Sodium 12-Oxochenodeoxycholate			C24H37NaO5	CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]	WHBPDWMFWUNFHD-RTWSDZMWSA-M	Yes	NA	428.254	0
5316012	COLLININ			C20H24O4	CC(=CCCC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C)C	MJWGWXGEAHRWOV-NTCAYCPXSA-N	No	5.2	328.167	0
11953348	Pactimibe sulfate			C50H82N4O10S	CCCCCCCCN1CCC2=C(C(=C(C(=C21)NC(=O)C(C)(C)C)C)CC(=O)O)C.CCCCCCCCN1CCC2=C(C(=C(C(=C21)NC(=O)C(C)(C)C)C)CC(=O)O)C.OS(=O)(=O)O	MKJQESRCXYYHFR-UHFFFAOYSA-N	Yes	NA	930.575	0
7460	ALPHA-PHELLANDRENE		HMDB0035850	C10H16	CC1=CCC(C=C1)C(C)C	OGLDWXZKYODSOB-UHFFFAOYSA-N	No	3.2	136.125	0
86577430	PEGylated control			C49H96N4O12	CCCNC(=O)CCCCCOCCOCC(COCCOCCCCCC(=O)NCCC)(COCCOCCCCCC(=O)NCCC)COCCOCCCCCC(=O)NCCC	GUXSMOIIKPTIRT-UHFFFAOYSA-N	No	4	932.702	0
71587829	UNII-55TZM8F95P			C34H32FN5Na2O7	C1CCCC(CC1)CNC(=O)C2=CC3=C(C=C2C(=O)NC(CC4=CC=CC=C4F)C(=O)NC5=CC(=CC(=C5)C(=O)[O-])C(=O)[O-])N=CN3.[Na+].[Na+]	VHAXHRARUCKASM-UJXPALLWSA-L	Yes	NA	687.208	0
136116170	313360-69-9			C12H15N5O4	CC=NC1=NC2=C(C(=O)N1)N=CN2C3CC(C(O3)CO)O	ZQTMRZVNSVORHC-XLPZGREQSA-N	No	-0.3	293.112	0
135742144	N2-Ethyl-2'-deoxyguanosine			C12H17N5O4	CCNC1=NC2=C(C(=O)N1)N=CN2C3CC(C(O3)CO)O	VOKQFDULHQUWAV-XLPZGREQSA-N	No	-0.1	295.128	0
63043	Dexamethasone 21-sulfate			C22H29FO8S	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COS(=O)(=O)O)O)C)O)F)C	URGVZGFGWFYRGP-CXSFZGCWSA-N	No	0.8	472.157	0
121886	Sllvt-mca			C40H53N5O10	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CCC(=O)O	UVFAEQZFLBGVRM-BIMKKRMNSA-N	No	4.3	763.379	0
13577312	Rhodionin			C21H20O11	CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O	CIAXXTSXVCLEJK-UHFFFAOYSA-N	No	0.9	448.101	0
13984465	Rhodiosin			C27H30O16	CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	WXBBQBYCUTXTJQ-UHFFFAOYSA-N	No	-0.7	610.153	0
46887680	20(R)-ginsenoside Rg3			C42H72O13	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C	RWXIFXNRCLMQCD-CZIWJLDFSA-N	No	4	784.497	0
20935	Piperidin-1-ol			C5H11NO	C1CCN(CC1)O	LKPFBGKZCCBZDK-UHFFFAOYSA-N	No	0.8	101.084	0
4057	mepenzolate	C07818	HMDB0015591	C21H26NO3+	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	GKNPSSNBBWDAGH-UHFFFAOYSA-N	No	3.2	340.191	1
101254534	8-Hydroxyetizolam			C17H17ClN4OS	CCC1=CC2=C(S1)N3C(N(N=C3CN=C2C4=CC=CC=C4Cl)O)C	JOJSOYLXVXXCFX-UHFFFAOYSA-N	No	4.4	360.081	0
16058881	acetylide			C12H14ClF2NO4S	C1COCCN1S(=O)(=O)C(C(C2=CC=C(C=C2)Cl)O)(F)F	TVUCEWYKASLBQK-UHFFFAOYSA-N	No	1.4	341.03	0
157839	Lidorestat			C18H11F3N2O2S	C1=CC=C2C(=C1)C(=CN2CC(=O)O)CC3=NC4=C(C(=CC(=C4S3)F)F)F	KYHVTMFADJNSGS-UHFFFAOYSA-N	No	4.4	376.049	0
49831540	EUSCAPHIC ACID A			C30H46O4	CC1CCC2(CCC34CC3(C2C1(C)O)C=CC5C4(CCC6C5(CCC(C6(C)C)O)C)C)C(=O)O	BDOLMVCDVYAFEX-WUHNTGCUSA-N	No	6	470.34	0
580241	1,3-Benzenediamine,4-(2-phenyldiazenyl)-			C12H12N4	C1=CC=C(C=C1)NNN=NC2=CC=CC=C2	IDWXQRMUCRXFAK-UHFFFAOYSA-N	No	4.3	212.106	0
8106	1-HEXANETHIOL		HMDB0039806	C6H14S	CCCCCCS	PMBXCGGQNSVESQ-UHFFFAOYSA-N	No	3.3	118.082	0
10087021	3alpha-hydroxytibolone			C21H30O2	CC1CC2=C(CCC(C2)O)C3C1C4CCC(C4(CC3)C)(C#C)O	YLEUWNOTNJZCBN-CZTKNSHGSA-N	No	2.7	314.225	0
9839851	3beta-hydroxytibolone			C21H30O2	CC1CC2=C(CCC(C2)O)C3C1C4CCC(C4(CC3)C)(C#C)O	YLEUWNOTNJZCBN-XAAPQAIWSA-N	No	2.7	314.225	0
6695	Rhodamine B cation		HMDB0031786	C28H31N2O3+	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O	CVAVMIODJQHEEH-UHFFFAOYSA-O	No	4.4	443.233	1
8534	3-Alizarinsulfonic acid			C14H8O7S	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O	JKYKXTRKURYNGW-UHFFFAOYSA-N	No	2	319.999	0
183439	8-methyl-2,3,7-trichlorodibenzodioxin			C13H7Cl3O2	CC1=CC2=C(C=C1Cl)OC3=CC(=C(C=C3O2)Cl)Cl	XUOCRPPPSAFJCF-UHFFFAOYSA-N	No	5.3	299.951	0
15420	4-Butylphenol	C14464		C10H14O	CCCCC1=CC=C(C=C1)O	CYYZDBDROVLTJU-UHFFFAOYSA-N	No	3.4	150.104	0
26975	4-PENTYLPHENOL	C14466		C11H16O	CCCCCC1=CC=C(C=C1)O	ZNPSUQQXTRRSBM-UHFFFAOYSA-N	No	3.7	164.12	0
17132	4-HEXYLPHENOL	C14465		C12H18O	CCCCCCC1=CC=C(C=C1)O	SZWBRVPZWJYIHI-UHFFFAOYSA-N	No	4.3	178.136	0
9989321	2-methylcysteine			C4H9NO2S	CC(CS)(C(=O)O)N	NZBONMFLYFGTAC-BYPYZUCNSA-N	No	-2.9	135.035	0
12525274	propylacrylamide			C6H11NO	CCCC(=C)C(=O)N	YICILWNDMQTUIY-UHFFFAOYSA-N	No	1.1	113.084	0
7423	3-Nitroaniline			C6H6N2O2	C1=CC(=CC(=C1)[N+](=O)[O-])N	XJCVRTZCHMZPBD-UHFFFAOYSA-N	No	1.4	138.043	0
11035	Chrysoine S		HMDB0037835	C12H10N2O5S	C1=CC(=CC=C1N=NC2=C(C=C(C=C2)O)O)S(=O)(=O)O	MHKGJUOEEHNBLE-UHFFFAOYSA-N	No	1.7	294.031	0
57422062	water chromium			CrH2O	O.[Cr]	QFSKIUZTIHBWFR-UHFFFAOYSA-N	Yes	NA	69.951	0
70420	Fluorone black			C19H12O5	C1=CC=C(C=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O	YDCFOUBAMGLLKA-UHFFFAOYSA-N	No	2.4	320.068	0
167070	2-Chloro-1-methylpyridinium			C6H7ClN+	C[N+]1=CC=CC=C1Cl	ZNPNOVHKCAAQCG-UHFFFAOYSA-N	No	1.9	128.027	1
167069	2-Chloro-1-methylpyridinium iodide			C6H7ClIN	C[N+]1=CC=CC=C1Cl.[I-]	ABFPKTQEQNICFT-UHFFFAOYSA-M	Yes	NA	254.931	0
135537953	Carboxyarsenazo			C23H17AsN4O13S2	C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C(=C(C3=C2O)O)N=NC4=CC=CC=C4[As](=O)(O)O)S(=O)(=O)O)S(=O)(=O)O	RZYBKUZTYOBWAB-UHFFFAOYSA-N	No	NA	695.945	0
2778975	4,4-Dimethyloxazolidine-2-thione			C5H9NOS	CC1(COC(=S)N1)C	VIMMIOUDVZQBAK-UHFFFAOYSA-N	No	0.9	131.04	0
6367227	Stannite			Cu2FeH8S4Sn	S.S.S.S.[Fe].[Cu].[Cu].[Sn]	KYRUBSWVBPYWEF-UHFFFAOYSA-N	Yes	NA	437.647	0
15860840	octabromoporphyrin			C20H6Br8N4	C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)Br)Br)C(=C4Br)Br)C(=C3Br)Br)N2)Br)Br	UYGZFFLFBRKPMS-UHFFFAOYSA-N	No	8.3	941.398	0
9905	434-45-7			C8H5F3O	C1=CC=C(C=C1)C(=O)C(F)(F)F	KZJRKRQSDZGHEC-UHFFFAOYSA-N	No	2.1	174.029	0
177305	Tak 029			C19H23N5O7	CC(C1C(=O)N(CCN1C(=O)CNC(=O)C2=CC=C(C=C2)C(=N)N)CC(=O)O)C(=O)O	LRNNMLVIRJQBQS-WRXSAAJRSA-N	No	-1.3	433.16	0
6937	6-tert-Butyl-m-cresol			C11H16O	CC1=CC(=C(C=C1)C(C)(C)C)O	XOUQAVYLRNOXDO-UHFFFAOYSA-N	No	3.6	164.12	0
10291510	COX-2 Inhibitor II			C16H12F2N2O3S	C1=CC=C(C=C1)C2=NOC(=C2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F	DVSOGWILWKEIDD-UHFFFAOYSA-N	No	2.9	350.054	0
62570	1-undecanethiol			C11H24S	CCCCCCCCCCCS	CCIDWXHLGNEQSL-UHFFFAOYSA-N	No	5.6	188.16	0
37907	Climbazole			C15H17ClN2O2	CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl	OWEGWHBOCFMBLP-UHFFFAOYSA-N	No	3.7	292.098	0
101358459	Hederacolchiside E			C65H106O30	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	DXLORNSIGDEVQK-ORHSKWSZSA-N	No	-2.3	1366.677	0
92842	alpha-Amyrin acetate			C32H52O2	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C	UDXDFWBZZQHDRO-NSTYLNEOSA-N	No	9.6	468.397	0
75693	3-Chloropropyltrichlorosilane			C3H6Cl4Si	C(C[Si](Cl)(Cl)Cl)CCl	OOXSLJBUMMHDKW-UHFFFAOYSA-N	No	NA	211.896	0
22851442	1-Decanoyllysolecithin			C18H38NO7P	CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	SECPDKKEUKDCPG-QGZVFWFLSA-N	No	2.3	411.239	0
61697	BROMINE CHLORIDE			BrCl	ClBr	CODNYICXDISAEA-UHFFFAOYSA-N	No	1.8	113.887	0
15884894	1,5-dibromo-3-(2,4-dibromophenoxy)-2-methoxybenzene			C13H8Br4O2	COC1=C(C=C(C=C1OC2=C(C=C(C=C2)Br)Br)Br)Br	NVNCBGPDUILJTG-UHFFFAOYSA-N	No	6.2	515.722	0
122270	4-aminophenylphosphate			C6H6Ag2NO4P	C1=CC(=CC=C1N)OP(=O)([O-])[O-].[Ag+].[Ag+]	LDVDEPDIOSXHLX-UHFFFAOYSA-L	Yes	NA	402.813	0
7340	o-Aminoazotoluene	C19188		C14H15N3	CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C	PFRYFZZSECNQOL-UHFFFAOYSA-N	No	3.7	225.127	0
5318889	Kushenin			C16H14O5	COC1=C(C=C2C(=C1)C3COC4=C(C3O2)C=CC(=C4)O)O	NYGZYUAVZPIKBZ-UHFFFAOYSA-N	No	2.3	286.084	0
61289	Aluminum sec-butoxide			C12H27AlO3	CCC(C)[O-].CCC(C)[O-].CCC(C)[O-].[Al+3]	WOZZOSDBXABUFO-UHFFFAOYSA-N	Yes	NA	246.178	0
12193680	18a-Glycyrrhetic acid			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-NFYGSHHYSA-N	No	6.4	470.34	0
76971050	UNII-F7KUL1KEYI			Al2H2Na8O24P6-2	OP(=O)([O-])[O-].OP(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Al+3].[Al+3]	BGLAPYTXCULTEW-UHFFFAOYSA-A	Yes	NA	809.617	-2
10241	9-Fluorenone	C06712		C13H8O	C1=CC=C2C(=C1)C3=CC=CC=C3C2=O	YLQWCDOCJODRMT-UHFFFAOYSA-N	No	3.6	180.058	0
5687	whi-p180			C16H15N3O3	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)O)OC	BNDYIYYKEIXHNK-UHFFFAOYSA-N	No	3	297.111	0
2422	bohemine			C18H24N6O	CC(C)N1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCCO	OPQGFIAVPSXOBO-UHFFFAOYSA-N	No	3.1	340.201	0
58901	CLAZURIL	D03533		C17H10Cl2N4O2	C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2)N3C(=O)NC(=O)C=N3)Cl)Cl	QUUTUGLQZLNABV-UHFFFAOYSA-N	No	3.4	372.018	0
76745	Scarlet GN			C18H14N2Na2O7S2	CC1=CC(=C(C(=C1)S(=O)(=O)[O-])N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)[O-])O)C.[Na+].[Na+]	UEUGTXFKMNWFRE-UHFFFAOYSA-L	Yes	NA	480.004	0
5354027	15-Hydroxy-11alpha,9alpha-(epoxymethano)prosta-5,13-dienoic acid			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O	LQANGKSBLPMBTJ-RTYMFESYSA-N	No	3.9	350.246	0
23678981	METHOTREXATE SODIUM	D02115		C20H21N8NaO5	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)O.[Na+]	BKBBTCORRZMASO-ZOWNYOTGSA-M	Yes	NA	476.153	0
581760	3-Thiopheneboronic acid			C4H5BO2S	B(C1=CSC=C1)(O)O	QNMBSXGYAQZCTN-UHFFFAOYSA-N	No	NA	128.01	0
3634931	Z-GGR-AMC			C28H33N7O7	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCC3=CC=CC=C3	SXTGIAYWYXVNLT-UHFFFAOYSA-N	No	0.1	579.244	0
9931492	DRAQ5 dye			C22H28N4O4	CN(C)CCNC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)NCCN(C)C	WPCPGQDHWVUSRS-UHFFFAOYSA-N	No	3.3	412.211	0
87216495	tetrahydroindenoindole			C15H13N	C1CNC2=C3C=C4C=CC=CC4=C3C=CC21	VMMUGOUUBVDDPV-UHFFFAOYSA-N	No	2.3	207.105	0
15945068	Cassialoin			C21H22O9	CC1=CC(=C2C(=C1)C(C3=C(C2=O)C(=CC=C3)O)(C4C(C(C(C(O4)CO)O)O)O)O)O	UQFYMIDDRRJKBM-UHFFFAOYSA-N	No	0	418.126	0
15159	9,10-DIPHENYLANTHRACENE			C26H18	C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC=C5	FCNCGHJSNVOIKE-UHFFFAOYSA-N	No	7.6	330.141	0
16132393	OGBMKVWORPGQRR-UMXFMPSGSA-N			C181H291N55O51S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CN=CN5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N	OGBMKVWORPGQRR-UMXFMPSGSA-N	No	-18.7	4116.134	0
120096	calcium glycerophosphate			C3H7CaO6P	C(C(COP(=O)([O-])[O-])O)O.[Ca+2]	IWIRHXNCFWGFJE-UHFFFAOYSA-L	Yes	NA	209.961	0
19046280	Diphenyl-2-pyrrolidinemethanol			C17H19NO	C1CC(N(C1)C2=CC=CC=C2)(CO)C3=CC=CC=C3	JQIVECLQPHOSDY-UHFFFAOYSA-N	No	3.2	253.147	0
6364602	Stains-all			C30H27BrN2S2	CCN1C(=CC(=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)C)SC5=C1C6=CC=CC=C6C=C5.[Br-]	MPBRYMWMMKKRGC-UHFFFAOYSA-M	Yes	NA	558.08	0
10409343	DA-7867			C19H18FN7O3	CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)C3=CN=C(C=C3)C4=NN=NN4C)F	XLLXHGCGAQJLLK-AWEZNQCLSA-N	No	0.8	411.146	0
10028830	L-748,337			C26H31N3O5S	CC(=O)NCC1=CC(=CC=C1)OCC(CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)O	AWIONHVPTYTSHZ-DEOSSOPVSA-N	No	2	497.198	0
13475825	1-Pyrrolidineacetamide			C6H12N2O	C1CCN(C1)CC(=O)N	LBTUTDYXOOUODJ-UHFFFAOYSA-N	No	-1.2	128.095	0
72887	piperidine-1-carboxamide			C6H12N2O	C1CCN(CC1)C(=O)N	JSPCTNUQYWIIOT-UHFFFAOYSA-N	No	0.1	128.095	0
13166029	fluoropiperidine			C5H10FN	C1CCN(CC1)F	MTJLFBYYTSWTBO-UHFFFAOYSA-N	No	1.2	103.08	0
2326	Benproperine	D07512		C21H27NO	CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3	JTUQXGZRVLWBCR-UHFFFAOYSA-N	No	5.1	309.209	0
167811	benproperine phosphate	D01427		C21H30NO5P	CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3.OP(=O)(O)O	MCVUURBOSHQXMK-UHFFFAOYSA-N	Yes	NA	407.186	0
135465071	Eriochrome Blue Black B			C20H13N2NaO5S	C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)[O-])O.[Na+]	HOWITLLZNKSJOJ-UHFFFAOYSA-M	Yes	NA	416.044	0
135465074	Mordant Black 17			C20H13N2NaO5S	C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)[O-])O)O.[Na+]	ZQWICJYATMSSSD-UHFFFAOYSA-M	Yes	NA	416.044	0
132632	Tyr-W-mif-1			C27H32N6O5	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N	HWGSOAJXZHSMGE-PMVMPFDFSA-N	No	0.4	520.243	0
82330	2-Methylundecane-2-thiol			C12H26S	CCCCCCCCCC(C)(C)S	FRQQKWGDKVGLFI-UHFFFAOYSA-N	No	5.6	202.176	0
15448870	cyclophane			C54H36	C1C2C3=CC=CC=C3C4=C5C6CC7=CC=CC=C7C8=CC(=CC(=C8)C9=CC=CC=C9CC3C7=CC=CC=C7C(=C24)C3=C5C2=CC=CC=C62)C2=CC=CC=C21	RPCGWYCINSMWQJ-UHFFFAOYSA-N	No	13.1	684.282	0
72941834	UNII-FZ7CO35X2S			C168H254N44O52	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCNC(=O)COCCOCCNC(=O)CCN3C(=O)C=CC3=O)C(=O)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC7=CNC=N7)N	AIWAEWBZDJARBJ-PXUUZXDZSA-N	No	-16.2	3720.862	0
56841670	omega-conotoxin MVIIC			C106H178N40O32S7	CC1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)CO)CO)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)CCCNC(=N)N)CCCCN)C(C)O)CCSC)CC5=CC=C(C=C5)O)CC(=O)O)C(=O)N)CCCCN)CCCNC(=N)N)CCCNC(=N)N	FHVUTHWUIUXZBY-QLANQDRJSA-N	No	-16	2748.161	0
11665476	N-(2-Cyanoethyl)-L-valine			C8H14N2O2	CC(C)C(C(=O)O)NCCC#N	RXNXODTWPQTIHO-ZETCQYMHSA-N	No	-1.8	170.106	0
45024438	144069-70-5			C16H21NO4	CC(C)(C)OC(=O)N1CC(CC1C(=O)O)C2=CC=CC=C2	JDAQDIQHICLYKH-CHWSQXEVSA-N	No	2.6	291.147	0
84677	Bisphenol C	C14238		C14H10Cl2O2	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)O)O	OWEYKIWAZBBXJK-UHFFFAOYSA-N	No	5	280.006	0
5201446	146062-45-5			C19H18N2O4S	CC(=O)C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	JMLKLMFMQRAJNI-UHFFFAOYSA-N	No	2.6	370.099	0
91938	3-Hydroxy-2,2-bis(hydroxymethyl)propyl acrylate			C8H14O5	C=CC(=O)OCC(CO)(CO)CO	ZCZFEIZSYJAXKS-UHFFFAOYSA-N	No	-1	190.084	0
129690499	11-ferrocenyl-1-undecanethiol			C21H32FeS	[CH-]1C=CC=C1.C1=C[C-](C=C1)CCCCCCCCCCCS.[Fe+2]	JKOWKXHCMQEEQQ-UHFFFAOYSA-N	Yes	NA	372.157	0
16739289	Tachyplesin III			C99H155N33O19S4	CCC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CS)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCCN)N	HMHANTFVNOFNNZ-CPFWMRGPSA-N	No	-1.8	2239.109	0
5282820	beta-eleostearic acid			C18H30O2	CCCCC=CC=CC=CCCCCCCCC(=O)O	CUXYLFPMQMFGPL-SUTYWZMXSA-N	No	6.4	278.225	0
9137	Naphtho[2,3-a]pyrene			C24H14	C1=CC=C2C=C3C4=C5C(=CC3=CC2=C1)C=CC6=C5C(=CC=C6)C=C4	AXSJLZJXXUBRBS-UHFFFAOYSA-N	No	7.3	302.11	0
129655311	benzyl procaine			C20H26N2O2	CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)CC2=CC=CC=C2	GIPPRDAQILXSNX-UHFFFAOYSA-N	No	3.8	326.199	0
118984431	Tiaprost trometamol			C24H39NO9S	C1C(C(C(C1O)C=CC(COC2=CSC=C2)O)CC=CCCCC(=O)O)O.C(C(CO)(CO)N)O	ANXQNUUWCDBQFB-YXDKQNBXSA-N	Yes	NA	517.235	0
82866	dithioxouranium			S2U	S=[U]=S	WVIWNKNSEUCOOX-UHFFFAOYSA-N	No	NA	301.995	0
2836868	2-oxo-4-phenylpyrrolidine-3-carboxylic acid			C11H11NO3	C1C(C(C(=O)N1)C(=O)O)C2=CC=CC=C2	UOQRZCNCICUPJO-UHFFFAOYSA-N	No	1.3	205.074	0
1172104	Src Kinase Inhibitor II			C22H20N4O3S	CC1=CC2=C(C=CC(=C2)OC)N3C1=NN=C3SCC(=O)NC4=CC=CC(=C4)C(=O)C	YDQTWBQMVSTLRU-UHFFFAOYSA-N	No	4.3	420.126	0
129704759	l-arginine nitrite			C6H13N5O4	C(CC(C(=O)OON=O)N)CN=C(N)N	IZYCZPAFZQFMCQ-BYPYZUCNSA-N	No	-1.6	219.097	0
7690	4-Methoxyphenylacetic acid		HMDB0002072	C9H10O3	COC1=CC=C(C=C1)CC(=O)O	NRPFNQUDKRYCNX-UHFFFAOYSA-N	No	1.4	166.063	0
7800	ETHYL LAURATE		HMDB0033788	C14H28O2	CCCCCCCCCCCC(=O)OCC	MMXKVMNBHPAILY-UHFFFAOYSA-N	No	5.6	228.209	0
104938	5989-81-1	D03226		C12H24O12	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O.O	WSVLPVUVIUVCRA-KPKNDVKVSA-N	Yes	NA	360.127	0
3016734	N-Bromotaurine			C2H6BrNO3S	C(CS(=O)(=O)O)NBr	USAWSWBIFACPGD-UHFFFAOYSA-N	No	-3.1	202.925	0
216385	Odiparcil			C15H16O6S	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(CS3)O)O)O	JRHNIQQUVJOPQC-AQNFWKISSA-N	No	0.1	324.067	0
5460142	4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine	C01310		C14H21NO11	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C=C(O2)C(=O)O)O)O	DLGJWSVWTWEWBJ-ZTVLJYEESA-N	No	-3.3	379.111	0
11203271	UNII-K1WO7H97QZ			C25H33ClN4O2S	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCOC(=O)CCCN	BABFYCSPNDKXRI-UHFFFAOYSA-N	No	4.1	488.201	0
5311424	Talnetant			C25H22N2O2	CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O	BIAVGWDGIJKWRM-FQEVSTJZSA-N	No	5.7	382.168	0
14014	DIMETHYLSILANEDIOL			C2H8O2Si	C[Si](C)(O)O	XCLIHDJZGPCUBT-UHFFFAOYSA-N	No	NA	92.029	0
22343	3-(p-Chlorophenyl)-5-methylrhodanine			C10H8ClNOS2	CC1C(=O)N(C(=S)S1)C2=CC=C(C=C2)Cl	IBWJXVVIEGGYGU-UHFFFAOYSA-N	No	3.4	256.974	0
6531516	Phthalocyanine Copper(II)			C32H16CuN8	C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Cu+2]	XCJYREBRNVKWGJ-UHFFFAOYSA-N	Yes	NA	575.079	0
636411	Tenatoprazole	D01920		C16H18N4O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=N3)OC	ZBFDAUIVDSSISP-UHFFFAOYSA-N	No	1.8	346.11	0
10755325	8-Hydroxynevirapine		HMDB0013913	C15H14N4O2	CC1=C2C(=NC=C1)N(C3=NC=C(C=C3C(=O)N2)O)C4CC4	DZPVEPLRIKDBFC-UHFFFAOYSA-N	No	1.6	282.112	0
68041	1,3-Difluoropropane			C3H6F2	C(CF)CF	OOLOYCGJRJFTPM-UHFFFAOYSA-N	No	1.3	80.044	0
11963629	Ferryl iron			Fe+4	[Fe+4]	SGGMZBKLQLBBLK-UHFFFAOYSA-N	No	NA	55.935	4
9893715	GSAO			C18H25AsN4O9S	C1=CC(=CC=C1NC(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[As](O)O	ADJQAKCDADMLPP-STQMWFEESA-N	No	NA	548.056	0
6918385	E-5842			C23H29FN4O7	C1CN(CC=C1C2=CC=C(C=C2)F)CCCCN3C=NC=N3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	LTBKOSQVBVYJKW-UHFFFAOYSA-N	Yes	NA	492.202	0
7091	2,3-Dihydroxynaphthalene	C16213		C10H8O2	C1=CC=C2C=C(C(=CC2=C1)O)O	JRNGUTKWMSBIBF-UHFFFAOYSA-N	No	2.5	160.052	0
522583	1-Aminoethanol			C2H7NO	CC(N)O	UJPKMTDFFUTLGM-UHFFFAOYSA-N	No	-0.9	61.053	0
21784197	dihydrooxadiazole			C2H4N2O	C1=CONN1	VEUMBMHMMCOFAG-UHFFFAOYSA-N	No	0.2	72.032	0
24762158	FP-biotin			C27H50FN4O5PS	CCOP(=O)(CCCCCCCCCC(=O)NCCCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)F	ZIFSFLGSUTZFCP-UHFFFAOYSA-N	No	3.7	592.322	0
9871747	TGN 255			C27H36BN3O7	B(C(CCCOC)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)(O)O	PAOGOXGDGABPSC-SGNDLWITSA-N	No	NA	525.265	0
20170	Biebrich scarlet			C22H14N4Na2O7S2	C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]	VVAVKBBTPWYADW-UHFFFAOYSA-L	Yes	NA	556.01	0
10404245	Macelignan			C20H24O4	CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)O)OC	QDDILOVMGWUNGD-UONOGXRCSA-N	No	5.2	328.167	0
11241427	6-N-carboxyethyllysine			C9H18N2O4	C(CCNCCC(=O)O)CC(C(=O)O)N	SPBWCBIQZFYDOE-ZETCQYMHSA-N	No	-5.3	218.127	0
5351	sulfoxone		HMDB0015276	C14H16N2O6S3	C1=CC(=CC=C1NCS(=O)O)S(=O)(=O)C2=CC=C(C=C2)NCS(=O)O	NEDPPCHNEOMTJV-UHFFFAOYSA-N	No	1.2	404.017	0
129641690	3-hydroxypilocarpine			C11H16N2O3	CCC1(C(COC1=O)CC2=CN=CN2C)O	CDYVNDYSMAKHRR-KCJUWKMLSA-N	No	0.3	224.116	0
125448	3-(4-Carboxybenzoyl)-2-quinolinecarboxaldehyde			C18H11NO4	C1=CC=C2C(=C1)C=C(C(=N2)C=O)C(=O)C3=CC=C(C=C3)C(=O)O	MWNLTKCQHFZFHN-UHFFFAOYSA-N	No	2.9	305.069	0
5321010	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-XKCURVIJSA-N	No	0.1	364.189	0
66898	N-Cyclohexyltaurine			C8H17NO3S	C1CCC(CC1)NCCS(=O)(=O)O	MKWKNSIESPFAQN-UHFFFAOYSA-N	No	-1.2	207.093	0
68926	Trimegestone	D06235		C22H30O3	CC(C(=O)C1(CCC2C1(CCC3=C4CCC(=O)C=C4CCC23)C)C)O	JUNDJWOLDSCTFK-MTZCLOFQSA-N	No	2.6	342.219	0
104827	Methylene Blue trihydrate	D02312		C16H24ClN3O3S	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.O.O.O.[Cl-]	XQAXGZLFSSPBMK-UHFFFAOYSA-M	Yes	NA	373.123	0
219958	5329-21-5			C15H14N2O6	CC(C)(C1=CC(=C(C=C1)O)[N+](=O)[O-])C2=CC(=C(C=C2)O)[N+](=O)[O-]	LISYARSNTHASDG-UHFFFAOYSA-N	No	4.8	318.085	0
68431776	64790-20-1			C5H7N5O	C1=NC2=C(N1)C(=NC=N2)N.O	GNJZAZRKAUNBQQ-UHFFFAOYSA-N	Yes	NA	153.065	0
129818957	dimethyl-aminonaphthaleic acid carboxyphenylimide			C28H22N2O7	CC1=C(C(=C(C2=C1C=CC=C2C(=O)N(C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O)N)C	ZUSYFKMUXYVKEI-UHFFFAOYSA-N	No	4.9	498.143	0
107122	Q 160			C19H32BrNO4	CCCCOC1=CC=C(C=C1)[N+]2(CCOC(C2)CCOOCC)C.[Br-]	BTLNKJBBYZNKSH-UHFFFAOYSA-M	Yes	NA	417.151	0
13085	Dibenzoylhydrazine			C14H12N2O2	C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=CC=C2	GRRIYLZJLGTQJX-UHFFFAOYSA-N	No	1.7	240.09	0
2033	7,10,13,16-Docosatetraenoic acid			C22H36O2	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O	TWSWSIQAPQLDBP-UHFFFAOYSA-N	No	7.4	332.272	0
51717	ELTENAC	D07888		C12H9Cl2NO2S	C1=CC(=C(C(=C1)Cl)NC2=CSC=C2CC(=O)O)Cl	AELILMBZWCGOSB-UHFFFAOYSA-N	No	3.9	300.973	0
101981569	N-054			C46H42O6Zn	CC(C1=CC=CC=C1)C2=CC(=C(C(=C2)C(=O)O)O)C(C)C3=CC=CC=C3.CC(C1=CC=CC=C1)C2=CC(=C(C(=C2)C(=O)[O-])[O-])C(C)C3=CC=CC=C3.[Zn+2]	XTUPUYCJWKHGSW-UHFFFAOYSA-L	Yes	NA	754.227	0
6604915	OMDM-2			C27H45NO3	CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)CO	ICDMLAQPOAVWNH-HAAQQRBASA-N	No	8	431.34	0
6441963	Demethoxyrapamycin			C50H77NO12	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)CC(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)C)C)C)OC	SRIDGLJAFSFWOP-XOPIUEIMSA-N	No	6	883.545	0
16211656	Calcium nitrate tetrahydrate			CaH8N2O10	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.[Ca+2]	ICSSIKVYVJQJND-UHFFFAOYSA-N	Yes	NA	235.98	0
17608	2-Benzylidenemalononitrile			C10H6N2	C1=CC=C(C=C1)C=C(C#N)C#N	WAVNYPVYNSIHNC-UHFFFAOYSA-N	No	2.2	154.053	0
11701058	pyridine-4-carbonyl azide			C6H4N4O	C1=CN=CC=C1C(=O)N=[N+]=[N-]	VYMROWZUHYKURR-UHFFFAOYSA-N	No	1.7	148.039	0
128412	Clausenamide			C18H19NO3	CN1C(C(C(C1=O)O)C2=CC=CC=C2)C(C3=CC=CC=C3)O	WGYGSZOQGYRGIP-MWDXBVQZSA-N	No	1.5	297.136	0
460603	1-Palmitoyl-sn-glycero-3-phosphocholine			C24H51NO7P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	ASWBNKHCZGQVJV-HSZRJFAPSA-O	No	5.6	496.34	1
446876	LPC-ETHER			C26H57NO6P+	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O	XKBJVQHMEXMFDZ-AREMUKBSSA-O	No	7.1	510.392	1
219023	Diflomotecan			C21H16F2N2O4	CCC1(CC(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C(=CC5=N4)F)F)O	LFQCJSBXBZRMTN-OAQYLSRUSA-N	No	0.9	398.108	0
16217333	silver-platinum			AgPt	[Ag].[Pt]	IHWJXGQYRBHUIF-UHFFFAOYSA-N	Yes	NA	301.87	0
6453902	Brazilein			C16H12O5	C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OCC31O)O)O	PGERTGWKXFAEFR-UHFFFAOYSA-N	No	0.1	284.068	0
443301	N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE	C11602		C25H30N6O2	C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2)N	ZNHUFUZDUQRKBB-VXKWHMMOSA-N	No	2	446.243	0
6509979	Pimecrolimus	D05480		C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-XDSKOBMDSA-N	No	3.8	809.448	0
13476364	alpha-tocopherol monoglucoside			C35H60O7	CC1=C2C(=C(C(=C1C)OC3C(C(C(C(O3)CO)O)O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	BWSBEWKXOZREHV-PMSYUDCUSA-N	No	8.9	592.434	0
207302	C 1997			C18H30ClNO2	CCC(C)C(C1=CC=CC=C1)C(=O)OCCN(CC)CC.Cl	WOZHHTPRCILNSK-UHFFFAOYSA-N	Yes	NA	327.197	0
47576	ketoconazole	"D00351;D10950"	HMDB0012242	C26H28Cl2N4O4	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	XMAYWYJOQHXEEK-ZEQKJWHPSA-N	No	4.3	530.149	0
5328791	alpha-cyano-4-hydroxycinnamic acid			C10H7NO3	C1=CC(=CC=C1C=C(C#N)C(=O)O)O	AFVLVVWMAFSXCK-VMPITWQZSA-N	No	1.4	189.043	0
208951	Bifeprunox	D06566		C24H23N3O2	C1CN(CCN1CC2=CC=CC(=C2)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5	CYGODHVAJQTCBG-UHFFFAOYSA-N	No	4.2	385.179	0
10704113	CHEMBL152230			C14H21NO	CC1=C(C(=C2CC(OC2=C1C)(C)C)C)NC	ZDLFHLWYWPGJOJ-UHFFFAOYSA-N	No	3.6	219.162	0
119387	Nitroflurbiprofen			C19H20FNO5	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[O-]	DLWSRGHNJVLJAH-UHFFFAOYSA-N	No	5.5	361.133	0
129696259	resveratrol water			C14H14O4	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.O	UAHBCSWLSJXBSN-UHFFFAOYSA-N	Yes	NA	246.089	0
9894294	2,6-Cyclolycopene-1,5-diol		HMDB0034902	C40H58O2	CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1C(CCC1(C)O)C(C)(C)O)C)C)C)C	VDFVQEJGOSCZNZ-HNNISBQLSA-N	No	12.4	570.444	0
77470	3864-99-1		HMDB0041339	C20H24ClN3O	CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C	UWSMKYBKUPAEJQ-UHFFFAOYSA-N	No	6.9	357.161	0
129852276	cysteyl-seryl-lysyl-lysyl-lysyl-lysine			C30H60N10O11S	C(CCN)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CS(=O)(=O)O)N	KIJAYNKBQMUNHX-BTNSXGMBSA-N	No	-10	768.416	0
9863447	KB-141			C17H16Cl2O4	CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)CC(=O)O)Cl)O	OZYQIQVPUZANTM-UHFFFAOYSA-N	No	4.9	354.043	0
11116005	t-butylhydroxyperoxide			C4H10O3	CC(C)(C)OOO	KIFPIAKBYOIOCS-UHFFFAOYSA-N	No	0.6	106.063	0
11295164	851443-04-4			C24H32FN3O6S	CCOC(=O)CC(CC(C=CC1=C(N=C(N=C1C(C)C)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)O)O	MSHKEMUMXTZIIT-MCBHFWOFSA-N	No	2.3	509.2	0
440074	trans-4-Hydroxy-D-proline	C03651		C5H9NO3	C1C(CNC1C(=O)O)O	PMMYEEVYMWASQN-IUYQGCFVSA-N	No	-3.3	131.058	0
3025803	Tetomilast			C19H18N2O4S	CCOC1=C(C=C(C=C1)C2=NC(=CS2)C3=NC(=CC=C3)C(=O)O)OCC	XDBHURGONHZNJF-UHFFFAOYSA-N	No	3.8	370.099	0
9983961	bPiDDB			C24H38Br2N2	CC1=C[N+](=CC=C1)CCCCCCCCCCCC[N+]2=CC=CC(=C2)C.[Br-].[Br-]	NNPBJCAIRCFEFZ-UHFFFAOYSA-L	Yes	NA	514.138	0
179592	TEUCVIN			C19H20O5	CC1CC2C3=C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2	XJRMFKRYVTYFPN-UISQBHBMSA-N	No	2.3	328.131	0
24098	DIPHENHYDRAMINE SALICYLATE	"C14015;D02419"		C24H27NO4	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.C1=CC=C(C(=C1)C(=O)O)O	RTSZUSOHOIFYSY-UHFFFAOYSA-N	Yes	NA	393.194	0
129669826	cholestenetriol			C27H46O3	CC(CCCC(=C)C(O)(O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	BFTCNXZSKAAVMF-YCIZNISUSA-N	No	8.4	418.345	0
24779658	3beta,7alpha-dihydroxycholest-5-en-26-oic acid			C27H44O4	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	GYJSAWZGYQXRBS-MHVQQGETSA-N	No	6	432.324	0
12995	2-(Vinyloxy)ethanol			C4H8O2	C=COCCO	VUIWJRYTWUGOOF-UHFFFAOYSA-N	No	0.1	88.052	0
102049189	Asn-Pro-Trp-Asp-Gln			C29H38N8O10	C1CC(N(C1)C(=O)C(CC(=O)N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)O	SIJHJFJNMWQGNS-MQBSTWLZSA-N	No	-5.9	658.271	0
107870	1,N(2)-Propanodeoxyguanosine		HMDB0059780	C13H17N5O4	C1CNC2=NC3=C(C(=O)N2C1)N=CN3C4CC(C(O4)CO)O	HGYWFMCWAWUWRE-DJLDLDEBSA-N	No	-1	307.128	0
24191085	7-Chloroquinolin-4-amine hydrochloride			C9H8Cl2N2	C1=CC2=C(C=CN=C2C=C1Cl)N.Cl	ZETPWLYXMPZNLA-UHFFFAOYSA-N	Yes	NA	214.006	0
7031	Michler's ketone	C19266		C17H20N2O	CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C	VVBLNCFGVYUYGU-UHFFFAOYSA-N	No	3.9	268.158	0
9811353	Bimosiamose			C46H54O16	C1=CC(=CC(=C1)CC(=O)O)C2=C(C=CC(=C2)CCCCCCC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=CC=C5)CC(=O)O)OC6C(C(C(C(O6)CO)O)O)O	RYWCQJDEHXJHRI-XJMXIVSISA-N	No	4.2	862.341	0
18168	3010-57-9			C15H17N3	CC1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C	IPIZWPBCCYXHDW-UHFFFAOYSA-N	No	4.9	239.142	0
2762684	Tetramethylrhodamine-5-isothiocyanate			C25H21N3O3S	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)N=C=S)C(=O)[O-]	IJSMFQNTEUNRPY-UHFFFAOYSA-N	No	5.1	443.13	0
16097729	Motesanib diphosphate	D08947		C22H29N5O9P2	CC1(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)C.OP(=O)(O)O.OP(=O)(O)O	ONDPWWDPQDCQNJ-UHFFFAOYSA-N	Yes	NA	569.144	0
19349397	dihydro-1h-imidazolin-5-one oxime			C3H7N3O	C1C(=NCN1)NO	VYKXCIDTRJQJBN-UHFFFAOYSA-N	No	-1.6	101.059	0
6918574	Tesetaxel			C46H60FN3O13	CC1=C2C3C(C4(CCC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=C(C=CC=N6)F)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)C)OC(O3)CN(C)C	MODVSQKJJIBWPZ-VLLPJHQWSA-N	No	3.3	881.411	0
3081363	Fentrazamide	C18501		C16H20ClN5O2	CCN(C1CCCCC1)C(=O)N2C(=O)N(N=N2)C3=CC=CC=C3Cl	LLQPHQFNMLZJMP-UHFFFAOYSA-N	No	4.4	349.131	0
42607485	PG(20:4(5Z,8Z,11Z,14Z)/0:0)			C26H45O9P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	GXPOZJZFGYCEMT-VEKMRQFKSA-N	No	3.5	532.28	0
52927453	PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)			C26H43O9P	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	UBJZUYNJJSKNCQ-MTVYBJJPSA-N	No	2.8	530.264	0
52928605	PI(18:2(9Z,12Z)/0:0)			C27H49O12P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	SAHCQBPGXQFTRA-FPKLTXOWSA-N	No	1.8	596.296	0
52928615	PI(20:2(11Z,14Z)/0:0)			C29H53O12P	CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	YXHJYKSYLCWEIZ-KPLNJRELSA-N	No	2.9	624.327	0
52928616	PI(20:3(8Z,11Z,14Z)/0:0)			C29H51O12P	CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	LBUGPTQSMSJVAG-MYHDPCGSSA-N	No	2.2	622.312	0
9547100	CHEMBL3577145			C22H44NO9P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	XIVOBOJQPNEUSC-UXHICEINSA-N	No	2	497.275	0
52926278	CHEMBL3577144			C22H42NO9P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	XSJRZJQMAINRKX-KGMDJONISA-N	No	1.1	495.26	0
52926300	1-(9Z-heptadecenoyl)-glycero-3-phosphoserine			C23H44NO9P	CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	HMEVUVNQDXCEJS-JLHSHEGMSA-N	No	1.6	509.275	0
9547099	CHEBI:52649			C24H46NO9P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	JZWNYZVVZXZRRH-YFKVPUFHSA-N	No	2.1	523.291	0
52926279	PS(18:2(9Z,12Z)/0:0)			C24H44NO9P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	HLISFLFEEBTXRV-FRZHUQNDSA-N	No	1.5	521.275	0
52926286	PS(18:4(6Z,9Z,12Z,15Z)/0:0)			C24H40NO9P	CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	AVZYBIVBKFHKKK-ZAFJSTQKSA-N	No	0.1	517.244	0
52926287	1-(9Z-nonadecenoyl)-glycero-3-phosphoserine			C25H48NO9P	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	KDKUPWGASYOIMK-MCNIBRDVSA-N	No	2.7	537.307	0
52926289	PS(20:2(11Z,14Z)/0:0)			C26H48NO9P	CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	ZLBMVWNMXQYAGW-POMKQTDJSA-N	No	2.5	549.307	0
52926293	1-docosanoyl-glycero-3-phosphoserine			C28H56NO9P	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O	HRFWJAJQKOFYDE-FTJBHMTQSA-N	No	5.2	581.369	0
52923826	PC(O-20:0/17:2(9Z,12Z))			C45H88NO7P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCC	ZEMJHZXJBPIYHM-SCABDWIFSA-N	No	14.9	785.63	0
52924961	PE(O-16:0/15:1(9Z))			C36H72NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCC	QJEHMYLAMHTGAL-KAVVYCDUSA-N	No	9.2	661.505	0
24779456	1-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine		HMDB0010380	C22H44NO7P	CCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	JXGLGTFMAQOJBB-HEDKFQSOSA-N	No	3.5	465.286	0
52925013	PE(O-20:0/19:1(9Z))			C44H88NO7P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC	QPIBQCRNYXSWDZ-XGUCXUHUSA-N	No	13.5	773.63	0
52929765	PA(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)			C23H37O7P	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)O)O	DKFJPTBTSHHMCQ-MWRKSYAASA-N	No	3.5	456.228	0
123699	dimyristoylphosphatidylserine		HMDB0012330	C34H66NO10P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCC	WKJDWDLHIOUPPL-JSOSNVBQSA-N	No	7.7	679.442	0
52929767	1-pentadecanoyl-glycero-3-phosphate		HMDB0062324	C18H37O7P	CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	RZDCKQARKXMIQI-QGZVFWFLSA-N	No	4.5	396.228	0
52929751	1-(9Z-hexadecenoyl)-glycero-3-phosphate		HMDB0062323	C19H37O7P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O	GLGQZYWTNAOWHT-JTHGQSKGSA-N	No	4.1	408.228	0
21932521	Blue Copper			CuH2O4S+2	OS(=O)(=O)O.[Cu+2]	ARUVKPQLZAKDPS-UHFFFAOYSA-N	Yes	NA	160.897	2
14228836	04/12/9002			C18H26N5O14P	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)CO)O)O.N	VPXDHZMLJOJKOX-UHFFFAOYSA-N	Yes	NA	567.121	0
16057918	CYTOCHROME C			C42H52FeN8O6S2	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)CCC(=O)O)CCC(=O)O.[Fe+2]	WFVBWSTZNVJEAY-UHFFFAOYSA-L	Yes	NA	884.28	0
18218222	leucylthreonine		HMDB0028939	C10H20N2O4	CC(C)CC(C(=O)NC(C(C)O)C(=O)O)N	LRKCBIUDWAXNEG-UHFFFAOYSA-N	No	-3.2	232.142	0
126894	Pivaloylcarnitine		HMDB0041993	C12H23NO4	CC(C)(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C	YICAQFPUDACYGQ-UHFFFAOYSA-N	No	1.8	245.163	0
4072356	2-ethylhexanoate			C8H15O2-	CCCCC(CC)C(=O)[O-]	OBETXYAYXDNJHR-UHFFFAOYSA-M	No	3.3	143.107	-1
84806023	7-bromo-4-chloroquinazolin-2-amine			C8H5BrClN3	C1=CC2=C(C=C1Br)N=C(N=C2Cl)N	HGJMVMIBZJHTQF-UHFFFAOYSA-N	No	2.8	256.936	0
5282844	7,10,13,16-Docosatetraenoic acid		HMDB0062580	C22H36O2	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O	TWSWSIQAPQLDBP-CGRWFSSPSA-N	No	7.4	332.272	0
86289177	(4Z,7Z,10Z,13Z,16Z)-docosapentaenoate			C22H33O2-	CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)[O-]	AVKOENOBFIYBSA-WMPRHZDHSA-M	No	7.5	329.248	-1
56936298	1,2-ditridecanoyl-sn-glycerol		HMDB0093163	C29H56O5	CCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC	QXGRLCRBRMPOQO-MHZLTWQESA-N	No	10.8	484.413	0
9543679	1,2-di-(9Z-hexadecenoyl)-sn-glycerol		HMDB0007128	C35H64O5	CCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCC	HSQHRRHRYJNSOC-DWCRPSDDSA-N	No	12.2	564.475	0
9546753	PE(18:1(9Z)/18:2(9Z,12Z))		HMDB0009060	C41H76NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	GKAFCSRKMWFPSJ-RJXNKANHSA-N	No	9.9	741.531	0
9546812	UNII-43VIE2HQJQ		HMDB0009093	C41H74NO8P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	SSCDRSKJTAQNNB-DWEQTYCFSA-N	No	9.2	739.515	0
9546798	GPEtn(40:6)		HMDB0009012	C45H78NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	XYYHNDVKALDFHQ-OXHZBIAZSA-N	No	10.4	791.547	0
42607455	1-hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine		HMDB0011157	C39H78NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	JJGMGPGKWYLISM-NPBIGWJUSA-N	No	10.8	703.552	0
52925127	PE(P-16:0/18:2(9Z,12Z))		HMDB0011343	C39H74NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	LJVXDBWIBQQKFU-CCJYEBHUSA-N	No	10.3	699.52	0
52925126	PE(P-16:0/20:4(5Z,8Z,11Z,14Z))		HMDB0011352	C41H74NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	UUYSKERSKRMYME-MAIXUNBTSA-N	No	10	723.52	0
42607457	PE(P-18:0/18:1(9Z))		HMDB0011375	C41H80NO7P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	XVYPOHCSLJZFED-QZEVRULJSA-N	No	12	729.567	0
9547070	PE(14:0/0:0)		HMDB0011500	C19H40NO7P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	RPXHXZNGZBHSMJ-GOSISDBHSA-N	No	1.3	425.254	0
42607466	1-hexadecyl-sn-glycero-3-phosphoethanolamine			C21H46NO6P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)O	OKXWJISJKQKUTN-OAQYLSRUSA-N	No	2.7	439.306	0
42607470	PE(P-18:0/0:0)			C23H48NO6P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)O	KACDZDULGKPXHT-HIVNOOBXSA-N	No	4	465.322	0
52925153	1-(1Z-eicosenyl)-glycero-3-phosphoethanolamine			C25H52NO6P	CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)O	GBHFCJJMZAWCCH-HFQDTZRISA-N	No	5.1	493.353	0
24778624	PC(14:0/18:2(9Z,12Z))		HMDB0007874	C40H76NO8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	IWXJKHSPEQSQMD-GMGFYYQASA-N	No	11.8	729.531	0
24778682	PC(16:0/17:0)			C41H82NO8P	CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	CNHYMCCAIZQMPA-LDLOPFEMSA-N	No	14	747.578	0
24778787	PC(17:0/18:1(9Z))			C43H84NO8P	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	SXNXGNVZTLZDHE-IYEJTHTFSA-N	No	14.1	773.593	0
52922491	PC(17:0/18:2(9Z,12Z))			C43H82NO8P	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	ZSKWZJYUVZYDQU-WESJWMGVSA-N	No	13.5	771.578	0
24778723	PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z))		HMDB0007984	C44H78NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	KLTHQSWIRFFBRI-CPFPVJFHSA-N	No	11.9	779.547	0
24778990	L-Dilinolenoyl lecithin		HMDB0008206	C44H76NO8P	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC	XXKFQTJOJZELMD-JICBSJGISA-N	No	11	777.531	0
24778518	PC(17:0/20:4(5Z,8Z,11Z,14Z))			C45H82NO8P	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	MHUZXLUKTLNHIX-GUNPMBPGSA-N	No	13.2	795.578	0
6506479	PC(16:0/22:6(4E,7E,10E,13E,16E,19E))			C46H80NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	IESVDEZGAHUQJU-PYFUMDFMSA-N	No	12.5	805.562	0
52923734	PC(O-16:0/14:0)			C38H78NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	WYKBXGAXGHENAM-DIPNUNPCSA-N	No	12.8	691.552	0
145911	1-Hexadecyl-2-palmitoyl-sn-glycero-3-phosphocholine			C40H82NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	WOTHHEHCEYHCFE-LDLOPFEMSA-N	No	13.8	719.583	0
16759365	PC(O-16:0/20:3(8Z,11Z,14Z))			C44H84NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC	VYKSGWCIVDQIQR-MEAIPJDCSA-N	No	13.7	769.599	0
52923864	PC(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))			C50H90NO7P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	CMUBJJYJAQLOOD-XSOFIKLRSA-N	No	15.1	847.645	0
52923874	PC(P-16:0/14:0)		HMDB0011203	C38H76NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	SOUFUEMRDVBNJD-APMJBGCSSA-N	No	12.9	689.536	0
24779384	PC(P-16:0/18:1(9Z))		HMDB0011210	C42H82NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	CRBBMHQTIAELIS-KQBBALDBSA-N	No	14.2	743.583	0
52923866	PC(16:0p/22:6)			C46H80NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	QICWUUGBNFIZAZ-KMPUTSBYSA-N	No	13.1	789.567	0
52923944	PC(P-18:0/18:2(9Z,12Z))		HMDB0011244	C44H84NO7P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	PWPOLLAYFXIWOQ-PXSMKGAESA-N	No	14.5	769.599	0
24779490	2-tetradecanoyl-sn-glycero-3-phosphocholine			C22H46NO7P	CCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C	IGZPHNNYPPAPLA-OAQYLSRUSA-N	No	4.5	467.301	0
15061532	2-Palmitoyl-sn-glycero-3-phosphocholine		HMDB0240262	C24H50NO7P	CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C	NEGQHKSYEYVFTD-HSZRJFAPSA-N	No	5.6	495.332	0
24779494	2-Oleoyl-sn-glycero-3-phosphocholine		HMDB0062651	C26H52NO7P	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C	SULIDBRAXVDKBU-PTGWMXDISA-N	No	5.7	521.348	0
52924061	1-eicosyl-glycero-3-phosphocholine			C28H60NO6P	CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O	GZGHIJOEOOMFMM-MUUNZHRXSA-N	No	8.1	537.416	0
10917802	Lysoplasmenylcholine		HMDB0010407	C24H50NO6P	CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)O	HTZINLFNXLXRBC-CQLBIITFSA-N	No	6.1	479.338	0
71296231	1-16:0-2-18:1-phosphatidylinositol			C43H80O13P-	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC	PDLAMJKMOKWLAJ-ZNHRTHKOSA-M	No	10.3	835.534	-1
42607491	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)		HMDB0009815	C47H83O13P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	KRTOMQDUKGRFDJ-LWFBQQSYSA-N	No	10.5	886.557	0
52931115	Cer(d18:1/23:0)		HMDB0000950	C41H81NO3	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	NAJHAHQNQCNWOP-PUYNVXOJSA-N	No	16.7	635.622	0
52931201	SM(d16:1/24:1)			C45H89N2O6P	CCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	FOULCGVQZYQEQM-DNXGLLHMSA-N	No	14.6	784.646	0
11433862	C14 Sphingomyelin		HMDB0012097	C37H75N2O6P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC)O	KYICBZWZQPCUMO-PSALXKTOSA-N	No	11.2	674.536	0
52931139	SM(d18:1/15:0)			C38H77N2O6P	CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O	LQINJRUGTUOHGS-YPDYIYJKSA-N	No	11.7	688.552	0
44260138	SM(d18:0/14:0)		HMDB0012085	C37H77N2O6P	CCCCCCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC)O	MJAFYELZQYPMQG-MPQUPPDSSA-N	No	11.7	676.552	0
52931141	SM(d18:0/15:0)			C38H79N2O6P	CCCCCCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC)O	MOOVXYQLXUAUJU-PQQNNWGCSA-N	No	12.3	690.568	0
44260130	SM(d18:0/18:0)		HMDB0012087	C41H85N2O6P	CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(CCCCCCCCCCCCCCC)O	JCELSEVNSMXGKA-IOLBBIBUSA-N	No	13.9	732.615	0
9907842	Ganlaoqin			C17H37N3O6	CCC(C)C(C(=O)O)N.CC(C)CC(C(=O)O)N.CC(C)C(C(=O)O)N	OCUSNPIJIZCRSZ-ZTZWCFDHSA-N	Yes	NA	379.268	0
11147	TRIPALMITIN		HMDB0005356	C51H98O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	PVNIQBQSYATKKL-UHFFFAOYSA-N	No	21.9	806.736	0
152238	Cysteinylcysteine			C6H12N2O3S2	C(C(C(=O)NC(CS)C(=O)O)N)S	OABOXRPGTFRBFZ-IMJSIDKUSA-N	No	-3.4	224.029	0
5318393	(Z)-7-Hexadecenoic acid		HMDB0002186	C16H30O2	CCCCCCCCC=CCCCCCC(=O)O	PJHOFUXBXJNUAC-KTKRTIGZSA-N	No	6.4	254.225	0
5282767	Gadoleic acid		HMDB0062436	C20H38O2	CCCCCCCCCCC=CCCCCCCCC(=O)O	LQJBNNIYVWPHFW-QXMHVHEDSA-N	No	7.6	310.287	0
5281120	Nervonic acid	C08323	HMDB0002368	C24H46O2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O	GWHCXVQVJPWHRF-KTKRTIGZSA-N	No	9.8	366.35	0
5282457	Linoelaidic acid		HMDB0006270	C18H32O2	CCCCCC=CCC=CCCCCCCCC(=O)O	OYHQOLUKZRVURQ-AVQMFFATSA-N	No	6.8	280.24	0
5312531	mead acid	C21938	HMDB0010378	C20H34O2	CCCCCCCCC=CCC=CCC=CCCCC(=O)O	UNSRRHDPHVZAHH-YOILPLPUSA-N	No	7	306.256	0
73755142	monoacylglycerophosphoethanolamine			C7H15NO7P-	CC(=O)OCC(COP(=O)([O-])OCCN)O	CWRILEGKIAOYKP-SSDOTTSWSA-M	No	-2.8	256.059	-1
7852	Propylamine		HMDB0034006	C3H9N	CCCN	WGYKZJWCGVVSQN-UHFFFAOYSA-N	No	0.5	59.073	0
28115	2,3-DIHYDROXYPYRIDINE			C5H5NO2	C1=CNC(=O)C(=C1)O	GGOZGYRTNQBSSA-UHFFFAOYSA-N	No	0.1	111.032	0
23368901	PYRAZINE-2,5-DIOL			C4H4N2O2	C1=C(N=CC(=O)N1)O	USHRADXTTYICIJ-UHFFFAOYSA-N	No	-0.9	112.027	0
5200225	3-Aminopiperidin-2-one		HMDB0000323	C5H10N2O	C1CC(C(=O)NC1)N	YCCMTCQQDULIFE-UHFFFAOYSA-N	No	-0.8	114.079	0
152955	Lyxonic acid			C5H10O6	C(C(C(C(C(=O)O)O)O)O)O	QXKAIJAYHKCRRA-UZBSEBFBSA-N	No	-2.7	166.048	0
161506	Putreanine			C7H16N2O2	C(CCNCCC(=O)O)CN	BTSHXVLJDRJCMM-UHFFFAOYSA-N	No	-3.2	160.121	0
22035687	1-stearoylglycerol			C21H42O4	CCCCCCCCCCCCCCCCCC(=O)C(C(CO)O)O	HFPRYXALJSRPBC-UHFFFAOYSA-N	No	6.4	358.308	0
473141	7beta-Hydroxycholesterol		HMDB0006119	C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	OYXZMSRRJOYLLO-KGZHIOMZSA-N	No	7.4	402.35	0
20847614	25-hydroxy-24-methylcholesterol			C28H48O2	CC(CCC(C)C(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	VTJZYXUUWSKREG-BCXAENEVSA-N	No	7.2	416.365	0
160636	Allocholic acid	C17737		C24H40O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	BHQCQFFYRZLCQQ-PGHAKIONSA-N	No	3.6	408.288	0
160482	Lophenol	C08825		C28H48O	CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)O	LMYZQUNLYGJIHI-SPONXPENSA-N	No	8.7	400.371	0
12121	3-Methylphenylacetic acid		HMDB0002222	C9H10O2	CC1=CC(=CC=C1)CC(=O)O	GJMPSRSMBJLKKB-UHFFFAOYSA-N	No	1.9	150.068	0
106	dl-O-Phosphoserine		HMDB0001721	C3H8NO6P	C(C(C(=O)O)N)OP(=O)(O)O	BZQFBWGGLXLEPQ-UHFFFAOYSA-N	No	-5.1	185.009	0
135445749	68792-52-9			C20H23N7Na2O6	CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]	KKIWVYLOTHCGRV-UHFFFAOYSA-L	Yes	NA	503.151	0
10680	FLAVONE	"C10043;C15608"	HMDB0003075	C15H10O2	C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	No	3.6	222.068	0
46878376	arginino-succinate			C10H17N4O6-	C(CC(C(=O)[O-])[NH3+])C[NH+]=C(N)NC(CC(=O)[O-])C(=O)[O-]	KDZOASGQNOPSCU-ZBHICJROSA-M	No	-2.7	289.115	-1
185	2-acetamidopentanedioic acid		HMDB0001138	C7H11NO5	CC(=O)NC(CCC(=O)O)C(=O)O	RFMMMVDNIPUKGG-UHFFFAOYSA-N	No	-1.8	189.064	0
135452901	Hydroxyhomo Sildenafil			C23H32N6O5S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCC)C	NEYKRKVLEWKOBI-UHFFFAOYSA-N	No	0.8	504.215	0
135431100	Lodenafil carbonate			C47H62N12O11S2	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC8=C(C(=O)N7)N(N=C8CCC)C)OCC)C	MVYUCRDXZXLFSB-UHFFFAOYSA-N	No	3	1034.41	0
44593488	hypnophilin 1			C15H22O3	CC1(CC2CC34C(O3)C(C(=C)C4(C2C1O)C)O)C	QWVCSXCJPOOQML-GVDGIJOSSA-N	No	1.1	250.157	0
101316815	Neopanepoxydol			C11H16O4	CC(=CC=C1C(C(C2C(C1O)O2)O)O)C	DLIWAFUNTOLJBT-FVVKNHTBSA-N	No	-0.6	212.105	0
161704	Panepoxydone			C11H14O4	CC(=CC(C1=CC(C2C(C1=O)O2)O)O)C	MBXKEYXHJAZKBP-VQZXEUHYSA-N	No	0.6	210.089	0
165277	Clofibrylglycine			C12H14ClNO4	CC(C)(C(=O)NCC(=O)O)OC1=CC=C(C=C1)Cl	NFFDTKUUDHPQHH-UHFFFAOYSA-N	No	2.1	271.061	0
28366	Ferrosanol			C2H5FeNO6S	[H+].C(C(=O)[O-])N.[O-]S(=O)(=O)[O-].[Fe+2]	ZITFTYGHYGPDAV-UHFFFAOYSA-L	Yes	NA	226.919	0
13854	1H-Pyrrole-2-carbaldehyde		HMDB0036057	C5H5NO	C1=CNC(=C1)C=O	ZSKGQVFRTSEPJT-UHFFFAOYSA-N	No	0.6	95.037	0
26808	2,3,5-Trimethylpyrazine		HMDB0031844	C7H10N2	CC1=CN=C(C(=N1)C)C	IAEGWXHKWJGQAZ-UHFFFAOYSA-N	No	1	122.084	0
102003093	Albendazole 2-aminosulphone			C12H16N4O4S	CC(CS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC)N	AWKZDQAXANRUGC-UHFFFAOYSA-N	No	0.2	312.089	0
81466	2-Methoxyethyl methacrylate			C7H12O3	CC(=C)C(=O)OCCOC	YXYJVFYWCLAXHO-UHFFFAOYSA-N	No	1	144.079	0
9954033	Fispemifene	D10008		C26H27ClO3	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCOCCO)CCCl	NKZTZAQIKKGTDB-QPLCGJKRSA-N	No	6.3	422.165	0
4416282	5-benzyl-1H-pyrazole			C10H10N2	C1=CC=C(C=C1)CC2=CC=NN2	KTFGWHSLIOZEKH-UHFFFAOYSA-N	No	2.2	158.084	0
591524	2-Hydroxy-6-methoxybenzoic acid			C8H8O4	COC1=CC=CC(=C1C(=O)O)O	AAUQLHHARJUJEH-UHFFFAOYSA-N	No	0.9	168.042	0
53709010	51078-53-6			C8H16N2O3	CC(C)C(C(=O)O)NCCC(=O)N	BZEVQVJZLREGPF-ZETCQYMHSA-N	No	-2.7	188.116	0
154086	ABT-491 hydrochloride			C28H23ClFN5O2	CC1=NC2=C(N1CC3=C(C=C(C=C3)C(=O)C4=CN(C5=CC=CC(=C54)C#C)C(=O)N(C)C)F)C=CN=C2.Cl	AWRGBOKANQBIBM-UHFFFAOYSA-N	Yes	NA	515.152	0
639533	Renierol			C12H11NO4	CC1=C(C(=O)C2=C(C1=O)C=CN=C2CO)OC	RKJCLRAJHCIHAH-UHFFFAOYSA-N	No	0.1	233.069	0
11483754	ENMD-119			C20H25NO2	CC12CCC3C(C1CC=C2)CCC4=C3C=C(C(=C4)C(=O)N)OC	YQJWOUQGXATDAE-ACNBBOPNSA-N	No	4.3	311.189	0
638026	5957-75-5			C21H30O2	CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C)C(=C1)O	HCAWPGARWVBULJ-IAGOWNOFSA-N	No	5.7	314.225	0
2166	ISOQUINE			C20H22ClN3O	CCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	QGFYFOHMBDMGBZ-UHFFFAOYSA-N	No	2.6	355.145	0
10316203	GSK 369796			C20H22ClN3O	CC(C)(C)NCC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O	ZVMMVSSEAMUNGI-UHFFFAOYSA-N	No	2.9	355.145	0
12961	2-Mercaptoacetamide			C2H5NOS	C(C(=O)N)S	GYXHHICIFZSKKZ-UHFFFAOYSA-N	No	-0.5	91.009	0
129849346	SCHEMBL19922894			C12H6Cl6	C1C(=C(C=C(C1(Cl)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl)Cl	SZNJCRUCFCQBGH-UHFFFAOYSA-N	No	6	361.857	0
177033	2,4,6-Triphenyl-1-hexene	C14561	HMDB0039361	C24H24	C=C(CC(CCC1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3	VTFWGFWAVPVIAA-UHFFFAOYSA-N	No	7.5	312.188	0
9928325	CHEMBL19843			C18H27N3O4	CC(C)CC(C(C)C(=O)NO)C(=O)NC(C1=CC=CC=C1)C(=O)NC	OFCWIPGKPUJTDP-CFVMTHIKSA-N	No	1.6	349.2	0
68648057	UNII-7HK4M3941F			C19H28O2	CC1CC2(C(CCC2O)C3C1C4CCC(=O)C=C4CC3)C	QCNNHARIRLYUAB-CTPXPINYSA-N	No	2.9	288.209	0
9838899	Trestolone			C19H28O2	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)O	YSGQGNQWBLYHPE-CFUSNLFHSA-N	No	2.9	288.209	0
160789	16-hydroxyandrost-4-ene-3,17-dione			C19H26O3	CC12CCC(=O)C=C1CCC3C2CCC4(C3CC(C4=O)O)C	SSBCZTXGVMMZOT-DTCRIMCDSA-N	No	2.2	302.188	0
121961	perftoran			C22F41N	C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F.C1(C(C(C(C(C1(F)F)(F)F)(N2C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(C(F)(F)F)F	IYVCXLAGSZWAEQ-UHFFFAOYSA-N	Yes	NA	1056.938	0
216456	Ocinaplon	D02617		C17H11N5O	C1=CC=NC(=C1)C(=O)C2=C3N=CC=C(N3N=C2)C4=CC=NC=C4	OQJFBUOFGHPMSR-UHFFFAOYSA-N	No	1.5	301.096	0
24810000	UNII-BJS8Y4IC5V			C18H17FN4O	CC(C)N1C=C(C=CC1=O)C2=NC=C(N=C2C3=CC=C(C=C3)F)N	MNUJNGGYFNZUNB-UHFFFAOYSA-N	No	1.7	324.139	0
53317652	Platycodin D2			C63H102O33	CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O	PXQNZQURQNZGKZ-MXNHKPIDSA-N	No	-5.3	1386.63	0
54364280	SCHEMBL18568357			C22H35IO2	CCCCCCCCCCCCC(C)C(C1=CC=CC=C1)(C(=O)O)I	UORLAJBXDTUMKD-UHFFFAOYSA-N	No	9.3	458.168	0
442625	Ammodendrine	C10125		C12H20N2O	CC(=O)N1CCCC(=C1)C2CCCCN2	APKLQIQRPUDADG-GFCCVEGCSA-N	No	0.3	208.158	0
16681707	BX-667			C29H38N4O9	CCOC(=O)C(C)(C)OC1=CC(=NC2=C1C=CC(=C2)C)C(=O)NC(CCC(=O)O)C(=O)N3CCN(CC3)C(=O)OCC	PHDMSNZRDFPYNQ-FQEVSTJZSA-N	No	2.5	586.264	0
16741348	BX048			C27H34N4O9	CCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=NC3=C(C=CC(=C3)C)C(=C2)OC(C)(C)C(=O)O	MCBLPJPMVOVJCO-UHFFFAOYSA-N	No	1.8	558.233	0
122362653	DPP-2			C36H41N3O7S	CCCCCCCC(=O)SCC(C(=O)NC)N(C)C(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(C)C)C5=CC=CC=C5C(=O)O3	GPDHAAKCLSSHTR-FIMWSPJOSA-N	No	6.8	659.267	0
129629351	azitromycin			C39H74N2O11	CCC1CC(=O)C(C(C(C(C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O)OC2C(C(CC(O2)C)N(C)C)O)C)OC3CC(C(C(O3)C)O)(C)OC)C	MXEACJLTBFYQAU-HJKPFDOBSA-N	No	4.1	746.529	0
171446	Jujuboside A			C58H94O26	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O	KVKRFLVYJLIZFD-LQRLABOESA-N	No	-1.6	1206.603	0
21262170	2-hydroxy-4-methylthiobutyrate			C5H9O3S-	CSCCC(C(=O)[O-])O	ONFOSYPQQXJWGS-UHFFFAOYSA-M	No	0.8	149.027	-1
22015046	CHLOROPHENYLPIPERAZINE			C10H13ClN2	C1CN(C(CN1)Cl)C2=CC=CC=C2	JQQKTEXFNXKDIQ-UHFFFAOYSA-N	No	2.1	196.077	0
73018	5-Aminoorotic acid			C5H5N3O4	C1(=C(NC(=O)NC1=O)C(=O)O)N	HWCXJKLFOSBVLH-UHFFFAOYSA-N	No	-1.2	171.028	0
28127	Sodium hexafluorosilicate	C19040		F6Na2Si	F[Si-2](F)(F)(F)(F)F.[Na+].[Na+]	TWGUZEUZLCYTCG-UHFFFAOYSA-N	Yes	NA	187.947	0
21863527	Fluorosilicic acid			F6H2Si	[H+].[H+].F[Si-2](F)(F)(F)(F)F	OHORFAFFMDIQRR-UHFFFAOYSA-P	Yes	NA	143.983	0
294491	Tripdiolide	C09202		C20H24O7	CC(C)C12C(O1)C3C4(O3)C5(CC(C6=C(C5CC7C4(C2O)O7)COC6=O)O)C	PUJWFVBVNFXCHZ-SQEQANQOSA-N	No	-0.9	376.152	0
9601227	THIODICARB			C10H18N4O4S3	CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC	XDOTVMNBCQVZKG-MKICQXMISA-N	No	1.7	354.049	0
2755974	42989-85-5			C7H13NO5	CC(C)(C)OC(=O)NOCC(=O)O	QBXODCKYUZNZCY-UHFFFAOYSA-N	No	0.6	191.079	0
6914171	OSI-461			C25H21FN2O	CC1=C(C2=C(C1=CC3=CC=NC=C3)C=CC(=C2)F)CC(=O)NCC4=CC=CC=C4	NVCAMOJXQVJSOM-LPYMAVHISA-N	No	4.5	384.164	0
199993	5434-06-0			C8H11ClN2O2S	CS(=O)(=O)C1=CC=C(C=C1)C(=N)N.Cl	NWSUEGIXYXLCIR-UHFFFAOYSA-N	Yes	NA	234.023	0
10323835	Erucylphosphohomocholine			C28H59NO4P+	CCCCCCCCC=CCCCCCCCCCCCCOP(=O)(O)OCCC[N+](C)(C)C	JRNJGNRNGUZCTF-SEYXRHQNSA-O	No	9.5	504.418	1
2063615	155814-20-3			C11H6F6O2	C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C=CC(=O)O	IZKCKOPHMWHBHR-OWOJBTEDSA-N	No	3.6	284.027	0
3041752	Lehmanine			C15H22N2O	C1CC2CN3C(C=CCC3=O)C4C2N(C1)CCC4	WUVYENIUARJBNM-JLNYLFASSA-N	No	1.5	246.173	0
60748	Pivanex			C10H18O4	CCCC(=O)OCOC(=O)C(C)(C)C	GYKLFBYWXZYSOW-UHFFFAOYSA-N	No	2.3	202.121	0
9837935	213262-83-0			C9H19O6P	CCCC(=O)OCOP(=O)(OCC)OCC	UGIGKLCVADLBRB-UHFFFAOYSA-N	No	1.1	254.092	0
466151	Prinomastat	D03797		C18H21N3O5S2	CC1(C(N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=NC=C3)C(=O)NO)C	YKPYIPVDTNNYCN-INIZCTEOSA-N	No	1.5	423.092	0
10046	Tribromonitromethane			CBr3NO2	C([N+](=O)[O-])(Br)(Br)Br	QQZIUHOKWDFXEY-UHFFFAOYSA-N	No	2.5	296.746	0
9547090	PS(16:0/16:0)		HMDB0000614	C38H74NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC	KLFKZIQAIPDJCW-GPOMZPHUSA-N	No	9.9	735.505	0
107209	3993-46-2			C16H16Br2O4	CC1=CC(=O)OC2=C(C(=C(C=C12)CC(CBr)Br)OC(=O)C)C	FCDMHZRMXOOYRQ-UHFFFAOYSA-N	No	3.8	431.939	0
95544	Ethyl 2-acetyl-3-methylbutanoate			C9H16O3	CCOC(=O)C(C(C)C)C(=O)C	DMIFFKCVURTPTG-UHFFFAOYSA-N	No	1.7	172.11	0
2734290	5-Methyl-7-methoxyisoflavone			C17H14O3	CC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=CC=C3)OC	WGOUYULOZZRTFS-UHFFFAOYSA-N	No	3.5	266.094	0
28980	Of-2438			C19H29ClN2O3	CC[NH+](CC)CCOC1=CC2=C(C=C1)N(C(=C2C(=O)OCC)C)C.[Cl-]	HRWKJRRQHQUDQS-UHFFFAOYSA-N	Yes	NA	368.187	0
88384663	iodothyronine sulfate			C15H14INO7S	C1=CC(=CC=C1CC(C(=O)O)NI)OC2=CC=C(C=C2)OS(=O)(=O)O	ATBCREBGBKYEMS-AWEZNQCLSA-N	No	0	478.954	0
44241616	Resveratrol Hexanoic Acid			C20H22O5	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OCCCCCC(=O)O	SPYSFHZNMKLDCK-AATRIKPKSA-N	No	4	342.147	0
11624518	CHEMBL597601			C20H21ClN4	C1CN(CCN1CC2=CN(N=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4	MHJWMIITIMUUKU-UHFFFAOYSA-N	No	3.9	352.145	0
10338184	CHEMBL609043			C19H20ClN5	C1CN(CCN1CC2=CN(N=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4	WFCBAWWBMPFNRM-UHFFFAOYSA-N	No	3.4	353.141	0
12314446	Tumulosic acid			C31H50O4	CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O	XADJANKGURNTIA-YEXRKOARSA-N	No	6.7	486.371	0
643361	40611-85-6			C8H11NO2	CCOC(=O)C1=CC(=CN1)C	RWFKYBVNHRKZSN-UHFFFAOYSA-N	No	1.6	153.079	0
70798655	Serabelisib			C19H17N5O3	C1COCCN1C(=O)C2=CN=C3N2C=C(C=C3)C4=CC5=C(C=C4)OC(=N5)N	BLGWHBSBBJNKJO-UHFFFAOYSA-N	No	2.3	363.133	0
5281225	Azafrin	C08581		C27H38O4	CC(=CC=CC=C(C)C=CC(=O)O)C=CC=C(C)C=CC1(C(CCCC1(C)O)(C)C)O	NYWCITDWPAZNBU-DYISAODMSA-N	No	6.6	426.277	0
91810695	Mirvetuximab soravtansine			C42H61ClN4O14S3	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCC(C)(C)SSCCC(C(=O)N)S(=O)(=O)O)C)C)OC)(NC(=O)O2)O	ZOHXWSHGANNQGO-DSIKUUPMSA-N	No	1.8	976.303	0
102004833	soyasaponin Ab			C67H104O33	CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(C(CC4C3(CCC5(C4=CCC6C5(CCC7C6(CCC(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C	YZNCIXVBVQRGQN-YUTHWCJWSA-N	No	-0.7	1436.646	0
9895632	Jionoside D			C30H38O15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O	WKQLGHCWJNLUKK-CPPDSBOHSA-N	No	-0.2	638.221	0
5281782	Jionoside B1	C10473		C37H50O20	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O	FXFHFOSEURHWMO-AQHLZYGVSA-N	No	-1.4	814.29	0
7408323	H-Met-His-OH			C11H18N4O3S	CSCCC(C(=O)NC(CC1=CN=CN1)C(=O)O)N	MWAYJIAKVUBKKP-IUCAKERBSA-N	No	-2.8	286.11	0
90925259	Genistein 5-glucuronide		HMDB0041738	C21H18O11	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	IOJNOBYNWXBNBY-ZFORQUDYSA-N	No	0.6	446.085	0
72909	2-aminonaphthalene-1,4-dione			C10H7NO2	C1=CC=C2C(=C1)C(=O)C=C(C2=O)N	CYCRZLRIJWDWCM-UHFFFAOYSA-N	No	1.8	173.048	0
10465263	616201-80-0			C11H14ClN	CC1CNCCC2=C1C=C(C=C2)Cl	XTTZERNUQAFMOF-UHFFFAOYSA-N	No	2.7	195.081	0
44570304	UNII-WLA1SUY9N8			C22H17F6N3O7	CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=C(C=CC=C2F)F	VMPUKWSLCRUGSR-SDBXPKJASA-N	No	2.1	549.097	0
124220552	Metavert			C16H14N4O4	COC1=CC=C(C=C1)NC2=NN=C(O2)C3=CC=C(C=C3)C(=O)NO	TWABKXHHSQCZPI-UHFFFAOYSA-N	No	2	326.102	0
66944285	Gemcitibine			C8H10F2N4O4	C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)(F)F)N	GQGVBSHMRYHBTF-UOWFLXDJSA-N	No	-0.9	264.067	0
130211	N-Isobutyryl-L-cysteine			C7H13NO3S	CC(C)C(=O)NC(CS)C(=O)O	BWBQXMAXLAHHTK-YFKPBYRVSA-N	No	0.5	191.062	0
5281711	Terminalin	C10242		C28H10O16	C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C4C5=C3C(=O)OC6=C(C7=C(C8=C(C(=C(C=C8C(=O)O7)O)O)O)C(=C56)C(=O)O4)O)O)OC2=O	UGAJKWZVPNVCIO-UHFFFAOYSA-N	No	1.9	601.997	0
124021	beta-Glucogallin	C01158		C13H16O10	C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O	GDVRUDXLQBVIKP-HQHREHCSSA-N	No	-1.4	332.074	0
4687521	Tadalafil-d3			C22H19N3O4	CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36	WOXKDUGGOYFFRN-UHFFFAOYSA-N	No	2.3	389.138	0
2733279	4-iodo-d-phenylalanine			C9H10INO2	C1=CC(=CC=C1CC(C(=O)O)N)I	PZNQZSRPDOEBMS-MRVPVSSYSA-N	No	-0.9	290.976	0
22245377	Nitrotriazolone			C2N4O3	C1(=NN=NC1=O)[N+](=O)[O-]	FRMYHJIXCLBUCK-UHFFFAOYSA-N	No	0.6	127.997	0
11036808	24-ketocholesterol			C27H44O2	CC(C)C(=O)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	PGLNLCWHYQYRGQ-ZHHJOTBYSA-N	No	6.6	400.334	0
5355851	Cinnamyl isobutyrate			C13H16O2	CC(C)C(=O)OCC=CC1=CC=CC=C1	KLKQSZIWHVEARN-RMKNXTFCSA-N	No	3.3	204.115	0
129665653	molybdocene			C10H10Mo	[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Mo+2]	QEGOWOAOPHKBIU-UHFFFAOYSA-N	Yes	NA	227.984	0
2794249	O-phenylhydroxylamine			C6H7NO	C1=CC=C(C=C1)ON	UOKZUTXLHRTLFH-UHFFFAOYSA-N	No	1.4	109.053	0
15500385	1-(Propyltriethoxyl)-3-methylimidazolium chloride			C13H27ClN2O3Si	CCO[Si](CCCN1C=C[N+](=C1)C)(OCC)OCC.[Cl-]	JJYFFSQOTJCZSJ-UHFFFAOYSA-M	Yes	NA	322.148	0
11953777	1,4-Dideoxy-1,4-imino-D-arabinitol hydrochloride			C5H12ClNO3	C1C(C(C(N1)CO)O)O.Cl	PZGVJCJRMKIVLJ-DEVUXVJFSA-N	Yes	NA	169.051	0
89851851	Durlobactam sodium salt			C8H10N3NaO6S	CC1=CC2CN(C1C(=O)N)C(=O)N2OS(=O)(=O)[O-].[Na+]	WHHNOICWPZIYKI-IBTYICNHSA-M	Yes	NA	299.019	0
134817263	Zifaxaban			C20H16ClN3O4S	C1C(OC(=O)N1C2=CC=C(C=C2)N3C=CC=CC3=O)CNC(=O)C4=CC=C(S4)Cl	MXWOUAQNXIUJIN-OAHLLOKOSA-N	No	3.5	429.055	0
358407	22966-01-4			C16H14O	CC1=CC=CC=C1C=CC(=O)C2=CC=CC=C2	JTDWYVCDAANOSR-UHFFFAOYSA-N	No	3.4	222.104	0
56959560	Firuglipel			C25H26FN3O5	CCC(C1=NC(=NO1)C2=CC(=C(C=C2)C(=O)NC(C)CO)F)OC3=CC=C(C=C3)C(=O)C4CC4	LRXRIKVDAVVQCP-SPLOXXLWSA-N	No	3.5	467.186	0
9226	4-AZAINDOLE			C7H6N2	C1=CC2=C(C=CN2)N=C1	XWIYUCRMWCHYJR-UHFFFAOYSA-N	No	1.1	118.053	0
46937403	2-(4-(methylsulfonyl)phenyl)pyridine			C12H11NO2S	CS(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=N2	PCRZBBOIGHSIEX-UHFFFAOYSA-N	No	1.9	233.051	0
93090	Isohumulone		HMDB0030026	C21H30O5	CC(C)CC(=O)C1=C(C(C(C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O	QARXXMMQVDCYGZ-UHFFFAOYSA-N	No	3.8	362.209	0
7101	4-BROMOBIPHENYL			C12H9Br	C1=CC=C(C=C1)C2=CC=C(C=C2)Br	PKJBWOWQJHHAHG-UHFFFAOYSA-N	No	4.7	231.989	0
7565	1-Bromo-4-phenoxybenzene			C12H9BrO	C1=CC=C(C=C1)OC2=CC=C(C=C2)Br	JDUYPUMQALQRCN-UHFFFAOYSA-N	No	4.4	247.984	0
21139800	Hydroxyisourate			C5H3N4O4-	C12=NC(=NC1(C(=O)NC(=O)N2)O)[O-]	LTQYPAVLAYVKTK-UHFFFAOYSA-M	No	-1.4	183.015	-1
101785944	Cassane			C20H36	CCC1CCC2C(C1C)CCC3C2(CCCC3(C)C)C	DFIFTPSRPYGGNB-MILRCDJXSA-N	No	8.1	276.282	0
53570	FC 30			C12H18N2O	CC1=C(C(=CC=C1)C)NCC(=O)N(C)C	GITDGRCAOGDHCA-UHFFFAOYSA-N	No	2.2	206.142	0
46906528	CHEMBL1163198			C33H58N8O10	CCC(C)C(C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C)C(=O)O)N	HWGBHHZSKLLIDB-PQQRXNHQSA-N	No	-2.7	726.428	0
10410215	71539-09-8			C25H34N2O4	CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)O)OC	QNBHQNSKRZAZJQ-UHFFFAOYSA-N	No	3	426.252	0
442219	Erysotrine	C09423	HMDB0030259	C19H23NO3	COC1CC23C(=CCN2CCC4=CC(=C(C=C34)OC)OC)C=C1	WXVSPYOOFCCEII-KXBFYZLASA-N	No	2.1	313.168	0
4267	mycalolide b			C52H74N4O17	CC1C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)C=CCC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)O)C)OC)OC	ZYDMLFOHENLMIN-UHFFFAOYSA-N	No	5	1026.505	0
3538644	quinoline-2-carboxylate			C10H6NO2-	C1=CC=C2C(=C1)C=CC(=N2)C(=O)[O-]	LOAUVZALPPNFOQ-UHFFFAOYSA-M	No	2.3	172.04	-1
134817250	INU-101			C21H28FN3O4S	CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)N)NS(=O)(=O)C4=CC=CC=C4F	UBAPBKDXKUTATP-XFVFRGDESA-N	No	1.6	437.178	0
24749700	2-(3-Pentylphenyl)acetic acid			C13H18O2	CCCCCC1=CC=CC(=C1)CC(=O)O	PEGQOIGYZLJMIB-UHFFFAOYSA-N	No	4	206.131	0
15109863	Chloropropanol			C3H7ClO	CCC(O)Cl	RZWHKKIXMPLQEM-UHFFFAOYSA-N	No	1.2	94.019	0
44554894	UNII-01IC75R817			C27H41N5O4	CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)C3=NC4=CC=CC=C4N3CCCCOC	RHIBAIKQWJNESW-YADHBBJMSA-N	No	1.9	499.316	0
71449007	Entresto	D10226		C96H120N12Na6O21	CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN=N[N-]3)C(C(C)C)C(=O)[O-].CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN=N[N-]3)C(C(C)C)C(=O)[O-].CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	ZASXKEGREHRXDL-CAWNUZPDSA-H	Yes	NA	1915.811	0
25113438	Hofman's Violet			C26H32ClN3	CCNC1=CC=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(C=C3)NCC.Cl	QXSQDMWWOZFKDK-UHFFFAOYSA-N	Yes	NA	421.228	0
90495	Di-tert-butyl dicarbonate			C10H18O5	CC(C)(C)OC(=O)OC(=O)OC(C)(C)C	DYHSDKLCOJIUFX-UHFFFAOYSA-N	No	2.7	218.115	0
14502	Methylenecyclohexane			C7H12	C=C1CCCCC1	YULMNMJFAZWLLN-UHFFFAOYSA-N	No	2.6	96.094	0
12714644	Dapansutrile	D10920		C4H7NO2S	CS(=O)(=O)CCC#N	LQFRYKBDZNPJSW-UHFFFAOYSA-N	No	-0.7	133.02	0
23199082	Alpha-Pyrrolidinobutiophenone			C14H19NO	CCC(C(=O)C1=CC=CC=C1)N2CCCC2	GSESDIFGJCCBHN-UHFFFAOYSA-N	No	3.1	217.147	0
52921801	9Z,12Z,15Z,18Z,21Z-tetracosapentaenoic acid		HMDB0006323	C24H38O2	CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)O	NPTIBOCVSPURCS-JLNKQSITSA-N	No	7.7	358.287	0
78357807	AZD-9291 mesylate	D10766		C29H37N7O5S	CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC.CS(=O)(=O)O	FUKSNUHSJBTCFJ-UHFFFAOYSA-N	Yes	NA	595.258	0
9989511	Raphanusanin			C6H9NS2	CSC=C1CCNC1=S	BVYUPEKENRMVJK-SNAWJCMRSA-N	No	0.9	159.018	0
135565465	UNII-FR50CP1D6W			C23H23N3O3S	C1COCCN1CCCC2=CC3=C(C=C2)OC(=CC3=NO)C4=NC=C5C=CSC5=C4	ZTEDNASHAWNBKQ-NCELDCMTSA-N	No	3.7	421.146	0
656404	N-methyl mesoporphyrin IX			C35H40N4O4	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2C)C)CCC(=O)O)CCC(=O)O)C)C)CC)C	XODZICXILWCPBD-UHFFFAOYSA-N	No	4.6	580.305	0
79633	2-Isopropylthioxanthone			C16H14OS	CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O	KTALPKYXQZGAEG-UHFFFAOYSA-N	No	5.1	254.077	0
122825	2,4-Diethyl-9H-thioxanthen-9-one			C17H16OS	CCC1=CC(=C2C(=C1)C(=O)C3=CC=CC=C3S2)CC	BTJPUDCSZVCXFQ-UHFFFAOYSA-N	No	5.1	268.092	0
71314978	Cortisol Glucuronide			C27H38O11	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC5C(C(C(C(O5)C(=O)O)O)O)O)O)C)O	SXDBDFVHISOKJP-YXSMBZLISA-N	No	0.4	538.241	0
71528744	1434635-54-7			C28H31N3O8S	CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5	ZZWWXIBKLBMSCS-FQEVSTJZSA-N	No	3.2	569.183	0
72165228	asciminib			C20H18ClF2N5O3	C1CN(CC1O)C2=NC=C(C=C2C3=CC=NN3)C(=O)NC4=CC=C(C=C4)OC(F)(F)Cl	VOVZXURTCKPRDQ-CQSZACIVSA-N	No	3	449.107	0
22037	Calcium verate			C48H86CaO12	CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Ca+2]	OEUVSBXAMBLPES-UHFFFAOYSA-L	Yes	NA	894.575	0
67095330	Alicapistat			C25H27N3O4	C1CC1NC(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)C3CCC(=O)N3CC4=CC=CC=C4	MMLDHJRGTZHNHV-BPGUCPLFSA-N	No	2.4	433.2	0
101973939	Fukugiside			C36H30O16	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O	XUDCXSSDAZIAPT-VABUPVGESA-N	No	2.7	718.153	0
25113560	Silicotungstic acid			H4O40SiW12	O[Si](O)(O)O.O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1.O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1.O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1.O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1	CGFYHILWFSGVJS-UHFFFAOYSA-N	Yes	NA	2877.217	0
58539171	GNE-7915			C19H21F4N5O3	CCNC1=NC(=NC=C1C(F)(F)F)NC2=C(C=C(C(=C2)F)C(=O)N3CCOCC3)OC	XCFLWTZSJYBCPF-UHFFFAOYSA-N	No	2.8	443.158	0
3292100	13595-25-0			C24H26O2	CC(C)(C1=CC=C(C=C1)O)C2=CC(=CC=C2)C(C)(C)C3=CC=C(C=C3)O	PVFQHGDIOXNKIC-UHFFFAOYSA-N	No	6.1	346.193	0
630355	Bisphenol P			C24H26O2	CC(C)(C1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O	GIXXQTYGFOHYPT-UHFFFAOYSA-N	No	6.1	346.193	0
21872856	betaine glycine			C7H16N2O4	C[N+](C)(C)CC(=O)[O-].C(C(=O)O)N	UNBPSYYIFVLVID-UHFFFAOYSA-N	Yes	NA	192.111	0
102160790	1-(9-ethyl-9h-carbazol-7-yl)-4,4,4-trifluorobutane-1,3-dione			C18H14F3NO2	CCN1C2=CC=CC=C2C3=C1C=C(C=C3)C(=O)CC(=O)C(F)(F)F	DLSMLVDEGTTYNR-UHFFFAOYSA-N	No	4.3	333.098	0
58894982	SCHEMBL14497166			C16H9F3O2S	C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3)C(=O)CC(=O)C(F)(F)F	LYKHXBDHPNIRLN-UHFFFAOYSA-N	No	4.9	322.028	0
54686120	NIACINAMIDE ASCORBATE			C12H14N2O7	C1=CC(=CN=C1)C(=O)N.C(C(C1C(=C(C(=O)O1)O)O)O)O	JMORAWFVNMGOKQ-UHFFFAOYSA-N	Yes	NA	298.08	0
10037	Allene			C3H4	C=C=C	IYABWNGZIDDRAK-UHFFFAOYSA-N	No	0.8	40.031	0
69006275	Azeloprazole			C22H27N3O4S	CC1=CN=C(C(=C1OCC2COC(OC2)(C)C)C)CS(=O)C3=NC4=CC=CC=C4N3	DWDKHTXMLSZGDL-PMERELPUSA-N	No	2.7	429.172	0
129787765	flavone hydrazone			C15H12N2O	C1=CC=C(C=C1)C2=CC(=NN)C3=CC=CC=C3O2	CINBMHPBSJNAEA-UHFFFAOYSA-N	No	3.5	236.095	0
9801803	5,6-trans-Calcipotriol			C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-GMGGYIQASA-N	No	4.3	412.298	0
24832113	Disodium glycyrrhizinate			C42H60Na2O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+]	KPQJOKRSYYJJEL-VLQRKCJKSA-L	Yes	NA	866.368	0
23930394	Daidzein 4'-O-glucuronide		HMDB0041717	C21H18O10	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	ATUYSKUVHUPXBV-ZFORQUDYSA-N	No	0.9	430.09	0
12114463	162935-26-4			C15H10O7S	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)OS(=O)(=O)O	CQRHJEVIKOKQMO-UHFFFAOYSA-N	No	1.9	334.015	0
5282409	CARBINOXAMINE MALEATE	D01336		C20H23ClN2O5	CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O	GVNWHCVWDRNXAZ-BTJKTKAUSA-N	Yes	NA	406.13	0
91590	Cybutryne	C10927		C11H19N5S	CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC	HDHLIWCXDDZUFH-UHFFFAOYSA-N	No	3.9	253.136	0
135565884	Zanubrutinib			C27H29N5O3	C=CC(=O)N1CCC(CC1)C2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N	RNOAOAWBMHREKO-QFIPXVFZSA-N	No	3.5	471.227	0
60150581	TAT 14			C137H230N48O39	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	NBFQPSCRGQGZEP-YBKRDZSWSA-N	No	-17.9	3172.752	0
161406	MPTP hydrochloride			C12H16ClN	CN1CCC(=CC1)C2=CC=CC=C2.Cl	KOWJANGMTAZWDT-UHFFFAOYSA-N	Yes	NA	209.097	0
21101	AFV 2			C14H11FO2	C1=CC=C(C(=C1)C2=CC=C(C=C2)CC(=O)O)F	HSOKOZJRZALFLQ-UHFFFAOYSA-N	No	3.1	230.074	0
6101932	zinc water			H2OZn	O.[Zn]	IPCXNCATNBAPKW-UHFFFAOYSA-N	Yes	NA	81.94	0
23359542	780010-15-3			C13H9NO3S	C1=CC(=CC=C1C#N)C2=CC=C(C=C2)S(=O)(=O)O	MTLNOSBZCGTCEQ-UHFFFAOYSA-N	No	2	259.03	0
10192593	butylcatechol			C10H14O2	CCCCC1=C(C(=CC=C1)O)O	BJEMXPVDXFSROA-UHFFFAOYSA-N	No	3.1	166.099	0
2762612	6-Carboxy-X-rhodamine			C33H30N2O5	C1CC2=C3C(=C4C(=C2)C(=C5C=C6CCC[N+]7=C6C(=C5O4)CCC7)C8=C(C=CC(=C8)C(=O)[O-])C(=O)O)CCCN3C1	WQZIDRAQTRIQDX-UHFFFAOYSA-N	No	4.4	534.215	0
75027	Allylcyclohexane		HMDB0061920	C9H16	C=CCC1CCCCC1	KVOZXXSUSRZIKD-UHFFFAOYSA-N	No	4.1	124.125	0
54382	Tefluthrin			C17H14ClF7O2	CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F	ZFHGXWPMULPQSE-UHFFFAOYSA-N	No	5.4	418.057	0
34042	Saphrazine			C11H16N2O2	CC(CCC1=CC2=C(C=C1)OCO2)NN	IBWPUTAKVGZXRB-UHFFFAOYSA-N	No	1.8	208.121	0
108186	CI988			C42H59N5O11	CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6.CNCC(C(C(C(CO)O)O)O)O	DEZUAGYSLSZLFO-DRGCLBCYSA-N	Yes	NA	809.421	0
129858026	valine carbamate			C6H12N2O4	CC(C)C(C(=O)OOC(=O)N)N	NCHMDQMEXDGAJW-UHFFFAOYSA-N	No	0.1	176.08	0
11112	Nicotinohydrazide			C6H7N3O	C1=CC(=CN=C1)C(=O)NN	KFUSANSHCADHNJ-UHFFFAOYSA-N	No	-0.7	137.059	0
17451	METHYL N-PHENYLCARBAMATE			C8H9NO2	COC(=O)NC1=CC=CC=C1	IAGUPODHENSJEZ-UHFFFAOYSA-N	No	1.8	151.063	0
2723734	5965-83-3			C7H10O8S	C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O.O	BHDKTFQBRFWJKR-UHFFFAOYSA-N	Yes	NA	254.01	0
60146245	1258275-73-8			C21H32O6	CCCCCCCC(=O)C1=CC(=C(C(=C1CC(=O)OCC)OC)OC)OC	WCYMJQXRLIDSAQ-UHFFFAOYSA-N	No	4.7	380.22	0
555268	151726-58-8			C13H10N2O2	C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)O)C=O	XPVBLJIHHYLHOE-UHFFFAOYSA-N	No	3.4	226.074	0
101102965	Rotundanonic acid			C30H46O5	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C2C1(C)O)C)C(=O)O	DICFMPCEXYENLE-IZQMNYJJSA-N	No	4.9	486.335	0
6335	Propyne			C3H4	CC#C	MWWATHDPGQKSAR-UHFFFAOYSA-N	No	0.9	40.031	0
11298136	Iminocyclitol			C6H14N2O3	C(C1C(C(C(N1)CO)O)O)N	NJOZFAFEQVQFJI-KVTDHHQDSA-N	No	-2.1	162.1	0
7414	Thiobenzoic acid			C7H6OS	C1=CC=C(C=C1)C(=O)S	UIJGNTRUPZPVNG-UHFFFAOYSA-N	No	2.4	138.014	0
102366241	Eurycomalide C			C19H24O6	CC1CC(=O)C(C2(C1=CC(=O)C3(C2C(C4C(C3C(=O)O4)C)O)C)C)O	UHQUEEGNYNSHKI-FPYJONHPSA-N	No	0.2	348.157	0
441793	Eurycomalactone	C08759		C19H24O6	CC1C2C(C3C4(C(CC(=O)C3(C1C(=O)O2)C)C(=CC(=O)C4O)C)C)O	OGHYZHNTIINXEO-MGBQOKOWSA-N	No	0.1	348.157	0
14589371	longilactone			C19H26O7	CC1C(C(C2C3(C1C(=O)OC3C(C4C2(C(C(=O)C=C4C)O)C)O)C)O)O	KBBRVTNGCNCUCX-LISBJPICSA-N	No	-0.6	366.168	0
10263500	9-Hydroxycanthin-6-one			C14H8N2O2	C1=CC2=C3C=CNC4=C3N(C2=CC1=O)C(=O)C=C4	YMNACIYZMIKRMM-UHFFFAOYSA-N	No	0	236.059	0
9881423	9-Methoxycanthin-6-one			C15H10N2O2	COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=NC=C3	OWCRARVHWCCRAG-UHFFFAOYSA-N	No	2.4	250.074	0
70949	2,5-Dihydroxybenzaldehyde	C05585	HMDB0004062	C7H6O3	C1=CC(=C(C=C1O)C=O)O	CLFRCXCBWIQVRN-UHFFFAOYSA-N	No	1.2	138.032	0
49802026	CHEMBL3341971			C21H28ClNO3	CCCCCCC1=C(C2=C(N1C)C=CC(=C2)Cl)C(=O)CC(C)CC(=O)O	XDSPQHGHALVRAI-CQSZACIVSA-N	No	5.4	377.176	0
3064302	3-(Diphenylmethoxymethyl)-1-ethylpiperidine hydrochloride			C21H27NO	CCN1CCCC(C1)COC(C2=CC=CC=C2)C3=CC=CC=C3	KFADLSDOYZESSH-UHFFFAOYSA-N	No	4.4	309.209	0
31154	22358-18-5			C7H12Cl2N2O2	C(CNC(=O)CCl)CNC(=O)CCl	VNPHYBXISGDJBH-UHFFFAOYSA-N	No	0.5	226.028	0
10780199	168828-90-8			C14H18FN3O3	C1COCCN1C2=C(C=C(C=C2)N3CC(OC3=O)CN)F	VXIWZOWWQMRVRF-NSHDSACASA-N	No	0.4	295.133	0
77018	Phenyl nicotinate			C12H9NO2	C1=CC=C(C=C1)OC(=O)C2=CN=CC=C2	QEJPOSAIULNDLU-UHFFFAOYSA-N	No	2.4	199.063	0
96462	Octyl nicotinate			C14H21NO2	CCCCCCCCOC(=O)C1=CN=CC=C1	TYBQVEHLLOHMLT-UHFFFAOYSA-N	No	4.7	235.157	0
81353	Butyl nicotinate			C10H13NO2	CCCCOC(=O)C1=CN=CC=C1	DQULIMIQTCDUAN-UHFFFAOYSA-N	No	2.3	179.095	0
10313457	Strontium malonate			C3H2O4Sr	C(C(=O)[O-])C(=O)[O-].[Sr+2]	LVZZABGEQTZXHP-UHFFFAOYSA-L	Yes	NA	189.901	0
2772368	299442-43-6			C12H11N3O2	C1C(CC(=O)C2=CN=C(N=C21)N)C3=CC=CO3	SOJUSNIBPPMLCC-UHFFFAOYSA-N	No	0.5	229.085	0
11636833	69879-23-8			C6H8N4O	C1=CC(=NC=C1C(=O)N)NN	XHNXJRVXHHTIKS-UHFFFAOYSA-N	No	0.6	152.07	0
6099338	63995-70-0			C18H12Na3O9PS3	C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].[Na+].[Na+].[Na+]	MYAJTCUQMQREFZ-UHFFFAOYSA-K	Yes	NA	567.907	0
21676162	quercetin 3'-sulfate		HMDB0041770	C15H10O10S	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OS(=O)(=O)O)O	OSCLBBUATYLBQA-UHFFFAOYSA-N	No	0.9	381.999	0
12004528	Quercetin 3-glucuronide		HMDB0029212	C21H18O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	DUBCCGAQYVUYEU-UHFFFAOYSA-N	No	0.6	478.075	0
11957528	R(-)-Apocodeine hydrochloride			C18H20ClNO2	CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)OC)O.Cl	NIWCFXFECXNXGD-PFEQFJNWSA-N	Yes	NA	317.118	0
3032361	ALBUTOIN	D02797		C10H16N2OS	CC(C)CC1C(=O)N(C(=S)N1)CC=C	RATGSRSDPNECNO-UHFFFAOYSA-N	No	2.1	212.098	0
135487419	BGC 945	C21279		C32H33N5O10	C#CCN(C1CCC2=C1C=C3C(=C2)N=C(NC3=O)CO)C4=CC=C(C=C4)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O	NVHRBQOZEMFKLD-CUYJMHBOSA-N	No	0.2	647.223	0
87457870	iodoxanol			C4H9IO2	C1CCI(OC1)O	UHFJDMPHJXNQEI-UHFFFAOYSA-N	No	1.4	215.965	0
10018576	226907-52-4			C15H17N5O3	COCCOC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC=C3	YYCDGEZXHXHLGW-UHFFFAOYSA-N	No	0.7	315.133	0
161544	Oxysophocarpine			C15H22N2O2	C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-]	QMGGMESMCJCABO-LHDUFFHYSA-N	No	1.2	262.168	0
23672584	QUIFLAPON SODIUM	D05671		C34H34ClN2NaO3S	CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)[O-].[Na+]	YPURUCMVRRNPHJ-UHFFFAOYSA-M	Yes	NA	608.188	0
153965	S-8921			C30H36O9	CCC(CC)CC(=O)C1=C(C2=CC(=C(C(=C2C(=C1C(=O)OC)C3=CC(=C(C=C3)OC)OC)OC)OC)OC)O	QEJQEIIPZKQCNP-UHFFFAOYSA-N	No	6.7	540.236	0
23156432	taurine and chloride			C2H6ClNO2S	C(CS(=O)(=O)Cl)N	MVVVMGRRDIXCLD-UHFFFAOYSA-N	No	-0.6	142.981	0
101524	Becatecarin	D03220		C33H34Cl2N4O7	CCN(CC)CCN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)NC3=C5C(=C2C1=O)C6=C(N5C7C(C(C(C(O7)CO)OC)O)O)C(=CC=C6)Cl	JSKFWUPVIZYJMR-UDOAKELVSA-N	No	3.6	668.18	0
129826209	cyclohexanodiaminoplatinum			C6H13N2Pt-	C1CCC(C(C1)N)[NH-].[Pt]	IPEMEVOKFGWCDT-UHFFFAOYSA-N	Yes	NA	308.073	-1
177733	Ochratoxin A methyl ester			C21H20ClNO6	CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)OC)Cl	IHPSAIGCKPYNDR-BZNIZROVSA-N	No	5.1	417.098	0
102064113	5-Nitro-gamma-tocopherol			C28H48NO4+	CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)[N+](=O)O)O	PJWJTYOQGLTWNE-UMQWNRPGSA-O	No	10.2	462.358	1
308140	Diospyrin	C10332		C22H14O6	CC1=CC(=C2C(=C1)C(=O)C(=CC2=O)C3=C(C=C4C(=O)C=CC(=O)C4=C3O)C)O	WRFTYMHHWSAKSK-UHFFFAOYSA-N	No	3.7	374.079	0
129821359	bromocriptine methylate			C33H42BrN5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)OC	HRZKVJHMWBNFIM-JBLKEQKZSA-N	No	4.3	667.237	0
54703163	3,5-Pyridazinediol			C4H4N2O2	C1=C(C=NNC1=O)O	OTOJGQWOSFQJAH-UHFFFAOYSA-N	No	-0.9	112.027	0
101045925	alpha-Tocopheroxyl radical			C29H49O2	CC1=C([C]2C(=C(C1=O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C	NMTKYUZSBNQKCW-IEOSBIPESA-N	No	8.8	429.373	0
444390	O2-Sulfo-Glucuronic Acid			C6H10O10S	C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O	COJBCAMFZDFGFK-VCSGLWQLSA-N	No	-2.7	273.999	0
10163	Lucidin	C10369		C15H10O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)CO)O	AMIDUPFSOUCLQB-UHFFFAOYSA-N	No	2.4	270.053	0
11627361	o-BON			C23H31IN2O2	COC1=C(C=C(C=C1)CCN2CCN(CC2)CCCC3=CC=CC=C3I)OC	LHOYUXJXXWOBNI-UHFFFAOYSA-N	No	4.9	494.143	0
11527537	m-BON			C23H31IN2O2	COC1=C(C=C(C=C1)CCN2CCN(CC2)CCCC3=CC(=CC=C3)I)OC	ZDEVJNLEVDGMDG-UHFFFAOYSA-N	No	4.9	494.143	0
9804302	STX140			C19H28N2O7S2	CC12CCC3C(C1CCC2OS(=O)(=O)N)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)N	AQSNIXKAKUZPSI-SSTWWWIQSA-N	No	2.6	460.134	0
7037	Diphenylmethanol			C13H12O	C1=CC=C(C=C1)C(C2=CC=CC=C2)O	QILSFLSDHQAZET-UHFFFAOYSA-N	No	2.7	184.089	0
53927	V 256			C13H18Cl2N2O2	CC1=C(C(=CC=C1)Cl)NC(=O)C[NH+]2CCOCC2.[Cl-]	FBPSDSPIRTWQPZ-UHFFFAOYSA-N	Yes	NA	304.075	0
62372	Nitrourea			CH3N3O3	C(=O)(N)N[N+](=O)[O-]	CMUOJBJRZUHRMU-UHFFFAOYSA-N	No	-0.9	105.017	0
148200	Zonampanel	D09035		C13H9N5O6	C1=CN(C=N1)C2=C(C=C3C(=C2)N(C(=O)C(=O)N3)CC(=O)O)[N+](=O)[O-]	SPXYHZRWPRQLNS-UHFFFAOYSA-N	No	-0.2	331.055	0
9798437	zonampanel monohydrate			C13H11N5O7	C1=CN(C=N1)C2=C(C=C3C(=C2)N(C(=O)C(=O)N3)CC(=O)O)[N+](=O)[O-].O	OBHWTRBRRFQGRJ-UHFFFAOYSA-N	Yes	NA	349.066	0
20055980	Foetidissimoside A			C52H82O22	CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O	XCOCMBMWEVIXCI-QRCLQTLUSA-N	No	1.2	1058.53	0
11581344	4,4-Dibromo-2,6-di-tert-butylcyclohexa-2,5-dienone			C14H20Br2O	CC(C)(C)C1=CC(C=C(C1=O)C(C)(C)C)(Br)Br	WRRFKBTXZIRGSF-UHFFFAOYSA-N	No	5.5	363.986	0
111470	8-Methylnonanoic acid			C10H20O2	CC(C)CCCCCCC(=O)O	OAOABCKPVCUNKO-UHFFFAOYSA-N	No	3.8	172.146	0
129760007	benzo[alpha]pyrene diol			C16H8O2	C1=CC2=C3C(=C1)C4=CC5=C(C(=C4C(=C53)C=C2)O)O	KPTGKDPEFOERGT-UHFFFAOYSA-N	No	4.3	232.052	0
6442428	cis-Violaxanthin			C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	SZCBXWMUOPQSOX-VPYIVGMTSA-N	No	9.8	600.418	0
40516	Arsonic acid, calcium salt (1:1)			AsCaHO3	O[As]([O-])[O-].[Ca+2]	LGBCMHYFFJVCFY-UHFFFAOYSA-N	Yes	NA	163.877	0
100094	Oglufanide		HMDB0028830	C16H19N3O5	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCC(=O)O)N	LLEUXCDZPQOJMY-AAEUAGOBSA-N	No	-2.7	333.132	0
9868928	MG-115			C25H39N3O5	CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	QEJRGURBLQWEOU-FKBYEOEOSA-N	No	4.4	461.289	0
9883436	SCHEMBL4958570			C17H19NO5	COC1=C2C(=C(C=C1)C3(CCC(CC3)C(=O)O)C#N)OCCO2	SBCKAEJLDHJBNZ-UHFFFAOYSA-N	No	1.9	317.126	0
5459926	alphaGal1-3betaGal1-4GlcNAc			C20H35NO16	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O	NNISLDGFPWIBDF-MPRBLYSKSA-N	No	-6.3	545.196	0
16757518	Plagiochin E			C28H24O4	C1CC2=C(C3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C(C=C3)O)C(=CC=C2)O	NSCJOIQNVRCXIF-UHFFFAOYSA-N	No	6.5	424.167	0
16043216	AMCR277A			C28H44O4	CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C4(CC(CO4)CC(C)(C)O)C	QFEREDUWILIRPI-VCQGKADLSA-N	No	3.7	444.324	0
49866383	AMCR277B			C28H44O4	CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C4(CC(CO4)CC(C)(C)O)C	QFEREDUWILIRPI-FOPXFMLJSA-N	No	3.7	444.324	0
6918473	DHA-paclitaxel			C69H81NO15	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)C(=O)OC3CC4(C(C5C(C(CC6C5(CO6)OC(=O)C)O)(C(=O)C(C(=C3C)C4(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O	LRCZQSDQZJBHAF-PUBGEWHCSA-N	No	9.5	1163.561	0
216468	Indisulam	D04522		C14H12ClN3O4S2	C1=CC2=C(C(=C1)NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N)NC=C2Cl	SETFNECMODOHTO-UHFFFAOYSA-N	No	1.8	384.996	0
134824572	Arg-Gly-Asp-D-Tyr-Lys			C27H43N9O9	C1=CC(=CC=C1CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N)O	MTXBAIKRRLGFEM-HAGHYFMRSA-N	No	-7.8	637.318	0
21151184	147597-66-8			C20H26N4O6S	C1CN(CC(N(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O	ABEIJMWLNYUWMD-UHFFFAOYSA-N	No	-4.5	450.157	0
134827300	Met-Leu-Thr-Glu-Leu-Glu-Ser-Ala-Ile-Asn-Ser-Leu-Ile			C62H108N14O22S	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CCSC)N	OPTYQXWYMZVWLY-MOCAQIGESA-N	No	-4.1	1432.748	0
10409977	Amburoside A			C20H22O10	C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O	LRFIKYDSTHZRKW-BFMVXSJESA-N	No	0.7	422.121	0
23419	ETHER, BIS(1-CHLOROETHYL)			C4H8Cl2O	CC(OC(C)Cl)Cl	OBQPKGCVMCIETH-UHFFFAOYSA-N	No	2.3	141.995	0
9881506	C75 (trans)			C14H22O4	CCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O	VCWLZDVWHQVAJU-NEPJUHHUSA-N	No	4	254.152	0
135887838	Azomethine-H			C17H13NNaO8S2	C1=CC=C(C(=C1)C=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)O.[Na]	DCVVWHMUGIOBJJ-UHFFFAOYSA-N	Yes	NA	445.998	0
8067	1-Pentanethiol		HMDB0032457	C5H12S	CCCCCS	ZRKMQKLGEQPLNS-UHFFFAOYSA-N	No	2.3	104.066	0
21626427	Chiisanoside			C48H74O19	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC7C8C(C6(CC5)C)(CCC(C8(C(CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O	JVLBOZIUMGNKQW-JBPVHNHLSA-N	No	1.1	954.482	0
9949093	PS-1145			C17H11ClN4O	C1=CC(=CN=C1)C(=O)NC2=C3C(=CC(=C2)Cl)C4=C(N3)C=NC=C4	JZRMBDHPALEPDM-UHFFFAOYSA-N	No	2.7	322.062	0
6433512	CALCIUM FUMARATE			C4H2CaO4	C(=CC(=O)[O-])C(=O)[O-].[Ca+2]	HDRTWMBOUSPQON-TYYBGVCCSA-L	Yes	NA	153.958	0
11660192	K6PC-5			C19H37NO4	CCCCCCCC(=O)C(CCCCCC)C(=O)NC(CO)CO	CGYVFCHCRBGGJG-UHFFFAOYSA-N	No	4.2	343.272	0
87416205	SCHEMBL2638992			C19H37NO4	CCCCCCCC(=O)C(CCCCCC)C(=O)NC(C)(CO)O	GJGJROWYIOPAIR-UHFFFAOYSA-N	No	4.5	343.272	0
129665768	dihydroxysphingosine			C18H37NO4	CCCCCCCCCCCCCC=CC(C(C(O)(O)O)N)O	QFYTYNPMUXBBEL-MHYRICRISA-N	No	4	331.272	0
25023726	AKT Kinase Inhibitor			C16H19N7O3	CCN1C2=C(C(=NC=C2OCCCN)C#CCO)N=C1C3=NON=C3N	LWLOLQIXHMFYND-UHFFFAOYSA-N	No	-1.2	357.155	0
20055440	UNII-2M607MGJ8U			C11H25NO8	C[N+](C)(C)CCO.C(C(C(C(C(C(=O)[O-])O)O)O)O)O	UJWRGESBUBDIIB-JJKGCWMISA-M	Yes	NA	299.158	0
656954	Prinaberel	D06631		C15H10FNO3	C=CC1=CC(=CC2=C1OC(=N2)C3=CC(=C(C=C3)O)F)O	MQIMZDXIAHJKQP-UHFFFAOYSA-N	No	3.6	271.064	0
16955	Ethyl violet			C31H42ClN3	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=C(C=C3)N(CC)CC.[Cl-]	JVICFMRAVNKDOE-UHFFFAOYSA-M	Yes	NA	491.307	0
9887812	Solabegron			C23H23ClN2O3	C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNCC(C3=CC(=CC=C3)Cl)O	LLDXOPKUNJTIRF-QFIPXVFZSA-N	No	1.8	410.14	0
24983193	TG-MS			C58H98N16O9S	CC(CC1=CN(N=N1)CC(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)C3=NC(=NC(=N3)NCCOCCOCCOCC#C)N4CCN(CC4)C(=O)CCCCCCCCCCNC(=O)C(CO)N5C=C(N=N5)CCCSC)O	MWEXRLZUDANQDZ-RPENNLSWSA-N	No	5.4	1194.742	0
107786	2-Aminopropiophenone			C9H11NO	CC(C(=O)C1=CC=CC=C1)N	PUAQLLVFLMYYJJ-UHFFFAOYSA-N	No	1.1	149.084	0
6537	Tris(2-ethylhexyl) phosphate			C24H51O4P	CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC	GTVWRXDRKAHEAD-UHFFFAOYSA-N	No	8.9	434.352	0
261824	11-Mercapto-1-undecanol			C11H24OS	C(CCCCCO)CCCCCS	ULGGZAVAARQJCS-UHFFFAOYSA-N	No	4.7	204.155	0
5318606	CHEBI:75813			C21H20O13	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O	FOHXFLPXBUAOJM-LIBJPBHASA-N	No	0	480.09	0
9549196	bis(7)-Tacrine			C33H40N4	C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCNC4=C5CCCCC5=NC6=CC=CC=C64	ITZOKHKOFJOBFS-UHFFFAOYSA-N	No	8.5	492.325	0
10107360	FP-TZTP			C11H16FN3S2	CN1CCC=C(C1)C2=NSN=C2SCCCF	NQKPPQNBFQLLIZ-UHFFFAOYSA-N	No	2.2	273.077	0
9868804	SCHEMBL295611			C29H50N2O2	CCCCCCCCCCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC=CC=C2)O	JWTWRSVTLZQQAI-UHFFFAOYSA-N	No	8.3	458.387	0
2932	tyrosylarginine		HMDB0029099	C15H23N5O4	C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)O	JXNRXNCCROJZFB-UHFFFAOYSA-N	No	-4.3	337.175	0
59443782	946062-05-1	D10464		C118H122N12O37	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)OC(=O)CNC(=O)COCCOCC(COCC(COCCOCC(=O)NCC(=O)OC6(C7=C(COC6=O)C(=O)N8CC9=C(C8=C7)N=C1C=CC(=CC1=C9CC)O)CC)OCCOCC(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=C(C1=C2)N=C1C=CC(=CC1=C3CC)O)CC)OCCOCC(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=C(C1=C2)N=C1C=CC(=CC1=C3CC)O)CC)O	CXWRXYDTWCBSJF-DPTNTHPESA-N	No	3.6	2299.807	0
3016905	FC 50			C14H22N2O	CCN(CC)C(=O)C(C)N(C)C1=CC=CC=C1	VUIIADHVRZLGDU-UHFFFAOYSA-N	No	2.7	234.173	0
129830854	fructose carboxylic acid			C7H12O8	C(C1(C(C(C(C(O1)C(=O)O)O)O)O)O)O	KCZRCSGNNCSYML-QZNLPGRESA-N	No	-2.7	224.053	0
439318	Kanamycin B	"C00825;D07497"		C18H37N5O10	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)N)N	SKKLOUVUUNMCJE-FQSMHNGLSA-N	No	-7.2	483.254	0
9846537	MobileTrex			C23H23N5O5	C=C(CC(C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CC3=C(C=C2)N=C(N=C3N)N)C(=O)O	NAWXUBYGYWOOIX-UHFFFAOYSA-N	No	2.4	449.17	0
164607	Felinine			C8H17NO3S	CC(C)(CCO)SCC(C(=O)O)N	IFERABFGYYJODC-LURJTMIESA-N	No	-2.4	207.093	0
134820350	N-acetylfelinine			C10H18NO4S-	CC(=O)NC(CSC(C)(C)CCO)C(=O)[O-]	BSYLNYYWBAWJCH-QMMMGPOBSA-M	No	0.8	248.096	-1
87631897	felinylglycine			C10H20N2O4S	CC(C)(CCO)SCC(C(=O)NCC(=O)O)N	VKNYIUAACZKZDC-ZETCQYMHSA-N	No	-3.1	264.114	0
21696463	azepine-5-carboxamide			C7H8N2O	C1=CNC=CC(=C1)C(=O)N	ZFXVFMBOFIEPII-UHFFFAOYSA-N	No	0.3	136.064	0
84705552	AKOS024112886			C9H12BrNO2	COC1=C(C=C(C(=C1)CCN)O)Br	LTIUWTXENMGCDK-UHFFFAOYSA-N	No	1.5	245.005	0
11642	VINYLAMINE			C2H5N	C=CN	UYMKPFRHYYNDTL-UHFFFAOYSA-N	No	0.2	43.042	0
61537	Sodium aluminium silicate			AlNaO4Si	[O-][Si]([O-])([O-])[O-].[Na+].[Al+3]	OKSRBEMKUSZPOX-UHFFFAOYSA-N	Yes	NA	141.928	0
129664252	dipyrenylpropane			C35H24	CC(C)(C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)C5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5	XBOCXMZFVNJHDQ-UHFFFAOYSA-N	No	10.9	444.188	0
5273370	UNII-0ZP89163WB			C15H11Cl2N3	CC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)Cl)Cl	ANWHPGDPFVPDRT-UHFFFAOYSA-N	No	5	303.033	0
69688	699-98-9			C7H3NO3	C1=CC2=C(C(=O)OC2=O)N=C1	MCQOWYALZVKMAR-UHFFFAOYSA-N	No	0.6	149.011	0
45485266	RXPA380			C33H36N3O7P	C1CC(C(C1)P(=O)(C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O	IMPJIKIXNAGRCR-RRFVUZEHSA-N	No	4.1	617.229	0
9827219	CHEMBL1235767			C21H31N4O8P	CC(CP(=O)(C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C)O)C(=O)NC(C)C(=O)N	OCAZUTUOYLAIOA-OSRSDYAFSA-N	No	-1.6	498.188	0
129848653	campestanol phosphate			C28H51O4P	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OP(=O)(O)O)C)C	PAAJUWRXDGHNSC-ATEDBJNTSA-N	No	8.5	482.352	0
440760	gamma-Glutamyl-Se-methylselenocysteine		HMDB0010716	C9H16N2O5Se	C[Se]CC(C(=O)O)NC(=O)CCC(C(=O)O)N	IEFQLTYCECVOLL-UHFFFAOYSA-N	No	NA	312.022	0
32681	Recinnamine		HMDB0015311	C35H42N2O9	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC	SZLZWPPUNLXJEA-LAFLMMDJSA-N	No	4.5	634.289	0
5357469	2-Styrylquinoline			C17H13N	C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3C=C2	RLGKSXCGHMXELQ-ZRDIBKRKSA-N	No	4.5	231.105	0
10857022	alpha-Agarofuran			C15H24O	CC1=CCCC2(C13CC(CC2)C(O3)(C)C)C	ZLQADKTVJQXDIG-SNPRPXQTSA-N	No	3	220.183	0
86278325	Albenatide			C26H47N7O9S	C1C(C(=O)N(C1=O)CCC(=O)NCCOCCOCC(=O)NCCCCNCCCCC(C(=O)N)N)SCC(C(=O)O)N	MSFZPBXAGPYVFD-NFBCFJMWSA-N	No	-6	633.316	0
102102664	6-OH-BDE-90			C12H5Br5O2	C1=C(C=C(C(=C1Br)OC2=CC(=CC(=C2Br)Br)Br)O)Br	LNZBRHBHVLZPKZ-UHFFFAOYSA-N	No	6.6	579.617	0
10908094	2-MeO-BDE-123			C13H7Br5O2	COC1=C(C(=C(C=C1OC2=C(C=C(C=C2)Br)Br)Br)Br)Br	IYWPKVSODMAVCQ-UHFFFAOYSA-N	No	6.9	593.632	0
74333024	KY-021			C29H28N2O4	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC4=C(CC(N(C4)CC5=CC=CC=C5)C(=O)O)C=C3	KJGKZLYGWWKIAK-UHFFFAOYSA-N	No	3.1	468.205	0
95289	Sarisan	C10493		C11H12O3	COC1=CC2=C(C=C1CC=C)OCO2	FYRHTIWFKXZWAD-UHFFFAOYSA-N	No	2.8	192.079	0
73199957	Saucerneol			C31H38O8	CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)OC)OC)O)OC)C	PMOZJIPBLSZHEA-UHFFFAOYSA-N	No	5.3	538.257	0
234441	GALBACIN			C20H20O5	CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	QFUXQRHAJWXPGP-UHFFFAOYSA-N	No	4.1	340.131	0
10021151	1'-epi-sauchinone			C20H20O6	CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5	GMTJIWUFFXGFHH-UEHZMWGCSA-N	No	2.8	356.126	0
904797	Machilin D			C20H24O5	CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)O)OC)O)OC	WCFYXOLUODJLKB-QONXFYDISA-N	No	3.8	344.162	0
3011155	Nelarabine	D05134	HMDB0015401	C11H15N5O5	COC1=NC(=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N	IXOXBSCIXZEQEQ-UHTZMRCNSA-N	No	-0.7	297.107	0
135499520	38819-10-2			C10H13N5O5	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N	NYHBQMYGNKIUIF-FJFJXFQQSA-N	No	-1.9	283.092	0
135544356	Ara-GTP			C10H16N5O14P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N	XKMLYUALXHKNFT-FJFJXFQQSA-N	No	-5.7	522.991	0
10404144	fauc-113			C18H19ClN4	C1CN(CCN1CC2=C3C=CC=CN3N=C2)C4=CC=C(C=C4)Cl	XVPRVMIFXXOEFR-UHFFFAOYSA-N	No	3.1	326.13	0
170750	45021-77-0			C9H19ClN2O	C[N+](C)(C)CCCNC(=O)C=C.[Cl-]	OEIXGLMQZVLOQX-UHFFFAOYSA-N	Yes	NA	206.119	0
160434	malate			C4H4O5-2	C(C(C(=O)[O-])O)C(=O)[O-]	BJEPYKJPYRNKOW-UHFFFAOYSA-L	No	0	132.006	-2
44576482	biliverdin diglucosamine			C45H56N6O14	CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)NC4C(C(C(OC4O)CO)O)O)NC1=CC5=NC(=O)C(=C5C)C=C)CCC(=O)NC6C(C(C(OC6O)CO)O)O	WLWOZLVXBRTONU-XUEHEMLQSA-N	No	-2.3	904.385	0
11354735	Celecoxib / erlotinib			C39H37F3N6O6S	CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F.COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC	DMFYYBFUYUTKKD-UHFFFAOYSA-N	Yes	NA	774.245	0
416002	5-aminoquinolin-8-ol			C9H8N2O	C1=CC2=C(C=CC(=C2N=C1)O)N	YDEUKNRKEYICTH-UHFFFAOYSA-N	No	1.6	160.064	0
15910547	2-(2-naphthoxy)ethyl-2-(piperidino)ethanesulfonate			C19H25NO4S	C1CCN(CC1)CCS(=O)(=O)OCCOC2=CC3=CC=CC=C3C=C2	FZZIDGJDIIXYLR-UHFFFAOYSA-N	No	3.4	363.15	0
22065	Tetramethylarsonium			C4H12As+	C[As+](C)(C)C	NZTXPNNZHAACBT-UHFFFAOYSA-N	No	NA	135.015	1
44448206	bastadin 24			C34H26Br6N4O9	C1CNC(=O)C(=NO)C(C2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br)O	MHAGECXZXFMEGD-OJYBBUQISA-N	No	9.7	1113.674	0
9833337	Bastadin 6			C34H26Br6N4O8	C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br	WSOCBHDTRCSWRH-PJUICVFASA-N	No	10.2	1097.679	0
9702	N,N,N',N'-TETRAMETHYLBENZIDINE			C16H20N2	CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)N(C)C	YRNWIFYIFSBPAU-UHFFFAOYSA-N	No	4.6	240.163	0
29980473	Fluvastatin Lactone			C24H24FNO3	CC(C)N1C2=CC=CC=C2C(=C1C=CC3CC(CC(=O)O3)O)C4=CC=C(C=C4)F	VPXDEUFAXJFWBG-MCBHFWOFSA-N	No	4.3	393.174	0
136775380	o-108			C15H14ClN3O3	CC1=NC=C(C(=C1O)C=NNC(=O)C2=CC=CC=C2Cl)CO	QVPVWQIIYVIIAS-WSVATBPTSA-N	No	1.5	319.072	0
100988676	DPP-CNDAC			C45H79N4O11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)C#N)O)OC(=O)CCCCCCCCCCCCCCC	KSAUEGZXFGTPEO-MIKGRSGFSA-N	No	11.7	882.548	0
132203	7-Hydroxy Quetiapine			C21H25N3O3S	C1CN(CCN1CCOCCO)C2=NC3=C(C=C(C=C3)O)SC4=CC=CC=C42	VEGVCHRFYPFJFO-UHFFFAOYSA-N	No	1.8	399.162	0
12229	Formylhydrazine			CH4N2O	C(=O)NN	XZBIXDPGRMLSTC-UHFFFAOYSA-N	No	-2	60.032	0
53477462	19-hydroxy-Resolvin E1			C20H30O6	CC(C(C=CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)O)O	BSRCJEQUGISTPZ-ZSPCSQLQSA-N	No	1.2	366.204	0
53477459	10,11-dihydro-Resolvin E1			C20H32O5	CCC(C=CC=CCC(CCC=CC=CC(CCCC(=O)O)O)O)O	KOYKAOBHYIJNTF-ZWLIVBFSSA-N	No	2.6	352.225	0
25242251	18-oxo-Resolvin E1			C20H28O5	CCC(=O)C=CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	CMOJNYRANQREGD-IJDHQMKWSA-N	No	2.3	348.194	0
108063	Naphthalene-1,2-oxide		HMDB0006215	C10H8O	C1=CC=C2C3C(O3)C=CC2=C1	XQIJIALOJPIKGX-UHFFFAOYSA-N	No	1.8	144.058	0
10131276	4-Fluoro-N-(indan-2-yl)benzamide			C16H14FNO	C1C(CC2=CC=CC=C21)NC(=O)C3=CC=C(C=C3)F	BOFMSBVSYVESTM-UHFFFAOYSA-N	No	3.4	255.106	0
102176653	fumaryl acetoacetate			C8H8O6	CC(=O)CC(=O)OC(=O)C=CC(=O)O	ASNCCDZDWVIELM-NSCUHMNNSA-N	No	-0.5	200.032	0
46228144	Piperchabamide E			C17H21NO3	CCC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2	DDDBNNKSLDKJON-YDFGWWAZSA-N	No	4.1	287.152	0
5320618	Piperanine		HMDB0033874	C17H21NO3	C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3	QHWOFMXDKFORMO-XVNBXDOJSA-N	No	3.1	287.152	0
86374	Allixin		HMDB0040705	C12H18O4	CCCCCC1=C(C(=O)C(=C(O1)C)OC)O	OHRPDNHRQKOLGN-UHFFFAOYSA-N	No	2.8	226.121	0
11256587	558447-26-0	C20266		C21H27N5	C1CC(C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3	WVLHHLRVNDMIAR-IBGZPJMESA-N	No	2.4	349.227	0
135430970	Plevitrexed	D10803		C26H25FN8O4	CC1=C(C=C2C(=C1)N=C(NC2=O)C)CN(CC#C)C3=CC(=C(C=C3)C(=O)NC(CCC4=NNN=N4)C(=O)O)F	IEJSCSAMMLUINT-NRFANRHFSA-N	No	1.7	532.198	0
5327338	Inhibitor 49			C17H17N3O7S	C1=CC(=CC=C1O)S(=O)(=O)NCC2=NC=C(C=C2)C(=O)NC(CC(=O)O)C=O	PQNSMYHJDHIPKV-ZDUSSCGKSA-N	No	-0.7	407.079	0
9933427	VULM 1457			C25H27N3O3S	CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-]	XFFITGBWVLQNCD-UHFFFAOYSA-N	No	6.6	449.177	0
11899	2,4-DICHLORONITROBENZENE			C6H3Cl2NO2	C1=CC(=C(C=C1Cl)Cl)[N+](=O)[O-]	QUIMTLZDMCNYGY-UHFFFAOYSA-N	No	3.1	190.954	0
97050	H-PRO-GLY-GLY-OH			C9H15N3O4	C1CC(NC1)C(=O)NCC(=O)NCC(=O)O	HAAQQNHQZBOWFO-LURJTMIESA-N	No	-3.7	229.106	0
135402050	noc-7			C5H14N4O2	CNCCCN(C)[N+](=NO)[O-]	BPBUJYBQUBMWDT-CLFYSBASSA-N	No	0.4	162.112	0
160541	Ethyl methylphosphonofluoridate			C3H8FO2P	CCOP(=O)(C)F	RIYPSXBGLXRZNJ-UHFFFAOYSA-N	No	0.3	126.025	0
6419701	1-Hexadecanoyl-sn-glycero-3-phosphate			C19H39O7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	YNDYKPRNFWPPFU-GOSISDBHSA-N	No	5	410.243	0
52916994	sk-216			C29H29NNa2O6	CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC4=C(C=C3)C=C(C=C4)OCCCCCC(C(=O)[O-])C(=O)[O-].[Na+].[Na+]	YYTGMMYYLGKWIK-UHFFFAOYSA-L	Yes	NA	533.179	0
2733867	Methylene Violet 3RAX			C22H23ClN4	CCN(CC)C1=CC2=[N+](C3=C(C=CC(=C3)N)N=C2C=C1)C4=CC=CC=C4.[Cl-]	MOVNSGGBTSIUGX-UHFFFAOYSA-N	Yes	NA	378.161	0
44457233	cis-ACCP			C7H15N2O4P	C1CCC(C(C1)N)NC(=O)P(=O)(O)O	XHCXISPZIHYKQD-NTSWFWBYSA-N	No	-3.9	222.077	0
9815668	Ethyl Alpha-D-Glucoside			C8H16O6	CCOC1C(C(C(C(O1)CO)O)O)O	WYUFTYLVLQZQNH-CBQIKETKSA-N	No	-1.8	208.095	0
9920205	TEMPORIN A			C68H117N17O14	CCC(C)C(C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)N	NMMAFNVBUDEZDD-VMMPLCMKSA-N	No	3.3	1395.897	0
17754089	Selenomethionine Selenoxide	C05708		C5H11NO3Se	C[Se](=O)CCC(C(=O)O)N	KGXZPWNBFWCDRF-YGVKFDHGSA-N	No	NA	212.99	0
8657	1,2-DIETHYLBENZENE			C10H14	CCC1=CC=CC=C1CC	KVNYFPKFSJIPBJ-UHFFFAOYSA-N	No	3.7	134.11	0
13791375	1-(2-ethylphenyl)ethanol			C10H14O	CCC1=CC=CC=C1C(C)O	DMVMHZNPYMZYBE-UHFFFAOYSA-N	No	2.2	150.104	0
46906103	HNK-1 carbohydrate epitope			C20H33NO20S	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)C(=O)O)O)OS(=O)(=O)O)O)O)O	AKXIYZBZYOTHPH-SKSRJFFGSA-N	No	-6.5	639.132	0
23662871	FERROZINE			C20H13N4NaO6S2	C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+]	ZGVNYCXXBQPDPQ-UHFFFAOYSA-M	Yes	NA	492.017	0
9995184	4'-O-Methylcatechin			C16H16O6	COC1=C(C=C(C=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)O	ZHDMPVIDHWJGTN-XJKSGUPXSA-N	No	0.7	304.095	0
6419755	PKCbeta Inhibitor			C24H21N5O2	C1=CC=C(C=C1)NC2=C(C(=O)NC2=O)C3=CN(C4=CC=CC=C43)CCCN5C=CN=C5	KIWODJBCHRADND-UHFFFAOYSA-N	No	2.8	411.17	0
4712728	Pyrrolidine-2-carbonitrile			C5H8N2	C1CC(NC1)C#N	ALSCEGDXFJIYES-UHFFFAOYSA-N	No	0.1	96.069	0
129649877	dextrose citrate			C12H14O13	C1C(=O)OC2(C(C(OC3(C2(OC(=O)C1(CC(=O)O3)O)O)O)CO)O)O	DDUFRMAOKQZJSP-DQEAXLMMSA-N	No	-4.6	366.043	0
219042	Epitalon			C14H22N4O9	CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O)N	HGHOBRRUMWJWCU-FXQIFTODSA-N	No	-5.5	390.139	0
8168	N,N-Dimethyldodecylamine			C14H31N	CCCCCCCCCCCCN(C)C	YWFWDNVOPHGWMX-UHFFFAOYSA-N	No	5.9	213.246	0
9890390	AM-36			C27H39ClN2O2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2CCN(CC2)CC(C3=CC=C(C=C3)Cl)O	ZGSFWANJADAZQC-UHFFFAOYSA-N	No	6	458.27	0
73427331	SGPG			C52H90N2O32S	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)C(=O)O)O)OS(=O)(=O)O)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O	BUUOEKTVAGWAAB-ALAZXLCYSA-N	No	-3.7	1286.52	0
213542	Paama			C7H6O5	C=CC(=O)O.C1=CC(=O)OC1=O	JPZROSNLRWHSQQ-UHFFFAOYSA-N	Yes	NA	170.022	0
24853972	Scirpusin C			C28H22O10	C1=C(C=C(C=C1O)O)C=CC2=CC(=C(C3=C2C(C(O3)C4=CC(=C(C(=C4)O)O)O)C5=CC(=CC(=C5)O)O)O)O	MXKNWJGLXBWKHE-MEYGYVAISA-N	No	4	518.121	0
102505446	Kompasinol A			C25H24O8	COC1=CC(=CC(=C1O)OC)C2C3COC(C3C4=CC(=CC(=C24)O)O)C5=CC(=C(C=C5)O)O	WVOKVBOSAJHZDQ-VHQADYEJSA-N	No	3	452.147	0
11212172	Gamendazole			C18H11Cl2F3N2O2	C1=CC2=C(C=C1C(F)(F)F)N(N=C2C=CC(=O)O)CC3=C(C=C(C=C3)Cl)Cl	KYYQMVUKYQCSQY-AATRIKPKSA-N	No	5.3	414.015	0
129712341	triaminopentoacetic acid			C7H17N3O2	CCCC(C(CC(=O)O)(N)N)N	SRPGDAHGDJYTJH-UHFFFAOYSA-N	No	-4.1	175.132	0
9825046	UNII-V123C0BB32			C26H26FNO5	CCC(CC1=CC(=C(C=C1)OC)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)F)C(=O)O	VRHOBXXCNBZJRX-IBGZPJMESA-N	No	5	451.18	0
15333	Monocortin			C24H31FO6	CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)COC(=O)C)O)C)O)C)F	HYRKAAMZBDSJFJ-YZMAQARMSA-N	No	2.5	434.21	0
7016509	550378-07-9			C11H22N2O2	CC(C)(C)OC(=O)N1CCCC1CCN	VCYKQOGWPICUKV-SECBINFHSA-N	No	1.1	214.168	0
5460928	L-lysinate			C6H13N2O2-	C(CCN)CC(C(=O)[O-])N	KDXKERNSBIXSRK-YFKPBYRVSA-M	No	-2.4	145.098	-1
11740717	CHEMBL23034			C15H17IN2S	CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)I)N	KPKLDBBNSFWOFA-UHFFFAOYSA-N	No	3.8	384.016	0
2971	decylubiquinone	C15494		C19H30O4	CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C	VMEGFMNVSYVVOM-UHFFFAOYSA-N	No	6	322.214	0
11540652	Kalanchosine			C8H16N2O6	C(C(C(C(C(CC(=O)O)N)O)O)N)C(=O)O	SJDZSCFHDFZAHQ-UHFFFAOYSA-N	No	-8.3	236.101	0
70680314	betaBi			C74H124N4O56	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)NC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O	MEDGRMFZAHBEJG-WGKDDZAOSA-N	No	-22.4	1964.698	0
16129693	Calcium metaphosphate			CaO6P2	[O-]P(=O)=O.[O-]P(=O)=O.[Ca+2]	ROPDWRCJTIRLTR-UHFFFAOYSA-L	Yes	NA	197.88	0
131850873	UNII-SFW1D987QV			C4H6FeN2O4	C(C(=O)[O-])[NH-].C(C(=O)[O-])[NH-].[Fe+4]	MECJLZIFMOMXPW-UHFFFAOYSA-L	Yes	NA	201.968	0
60993	N,N-Diethylethylenediamine			C6H16N2	CCN(CC)CCN	UDGSVBYJWHOHNN-UHFFFAOYSA-N	No	0.2	116.131	0
5495818	BMS-378806			C22H22N4O4	CC1CN(CCN1C(=O)C(=O)C2=CNC3=NC=CC(=C23)OC)C(=O)C4=CC=CC=C4	OKGPFTLYBPQBIX-CQSZACIVSA-N	No	2	406.164	0
99938	Dibenzylbutyrolactone		HMDB0030598	C20H22O7	COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O	ZITBJWXLODLDRH-UHFFFAOYSA-N	No	2.5	374.137	0
46891795	Soy PI			C43H78NaO13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC.[Na+]	DCDQYHYLAGWAPO-QXMRYZQYSA-M	Yes	NA	856.508	0
46224602	polymyxin E2 sulfate			C104H206N32O46S5	CC(C)CCCCC(=O)NC(CC[NH3+])C(=O)NC(C(C)O)C(=O)NC(CC[NH3+])C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])CC[NH3+])C(C)O.CC(C)CCCCC(=O)NC(CC[NH3+])C(=O)NC(C(C)O)C(=O)NC(CC[NH3+])C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])CC[NH3+])C(C)O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]	ARWLUFSLVSQRNF-WQZLNJOZSA-N	Yes	NA	2800.34	0
46224599	colistin A sulfate			C106H210N32O46S5	CCC(C)CCCCC(=O)NC(CC[NH3+])C(=O)NC(C(C)O)C(=O)NC(CC[NH3+])C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])CC[NH3+])C(C)O.CCC(C)CCCCC(=O)NC(CC[NH3+])C(=O)NC(C(C)O)C(=O)NC(CC[NH3+])C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])CC[NH3+])C(C)O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]	RIVWZNNHCTXSOL-JCRURNCPSA-N	Yes	NA	2828.371	0
101526842	Neochrome			C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	ZVKXPPXCNUMUOR-WYZRDEAWSA-N	No	8.4	600.418	0
122227	des-Arg10-Kallidin			C50H73N13O11	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)O	AILVBOHFGXNHCC-TZPCGENMSA-N	No	-3.8	1031.555	0
9957479	Ala-Pro-Arg-Pro-Gly			C21H36N8O6	CC(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NCC(=O)O)N	FCPBCJMDBJLGQA-AJNGGQMLSA-N	No	-5	496.276	0
44563198	Kurarinol	C17444		C26H32O7	CC(=C)C(CCC(C)(C)O)CC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)OC)O	XMUPAAIHKAIUSU-QRQCRPRQSA-N	No	4.2	456.215	0
5318880	Kuraridinol	C17445		C26H32O7	CC(=C)C(CCC(C)(C)O)CC1=C(C=C(C(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)OC)O	YXLKVASXUULQJH-VQHVLOKHSA-N	No	5.2	456.215	0
5491652	1-aminoethoxy			C2H4NO	C=C(N)[O]	ZVSLNFGUFFLMBS-UHFFFAOYSA-N	No	0	58.029	0
11479259	Tasidotin hydrochloride	D06009		C32H59ClN6O5	CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C)(C)C)NC(=O)C(C(C)C)N(C)C.Cl	OOKIODJYZSVHDO-QMYFOHRPSA-N	Yes	NA	642.424	0
77372	1-Formylpyrrolidine		HMDB0034587	C5H9NO	C1CCN(C1)C=O	AGRIQBHIKABLPJ-UHFFFAOYSA-N	No	-0.3	99.068	0
4350	Z-PP-CHO			C18H22N2O4	C1CC(N(C1)C(=O)C2CCCN2C(=O)OCC3=CC=CC=C3)C=O	ORZXYSPOAVJYRU-UHFFFAOYSA-N	No	1.7	330.158	0
151911	2,4,5-Trichloromandelic acid			C8H5Cl3O3	C1=C(C(=CC(=C1Cl)Cl)Cl)C(C(=O)O)O	MSFLMFCJMMEJHO-UHFFFAOYSA-N	No	2.7	253.93	0
12310830	C16H18O9			C16H18O9	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	CWVRJTMFETXNAD-KJOPMHRFSA-N	No	-0.4	354.095	0
22788341	p-nitrophenyl glucuronide			C12H13NO9	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O	QSUILVWOWLUOEU-SDQGTYQYSA-N	No	-0.2	315.059	0
76319	2978-58-7			C5H9N	CC(C)(C#C)N	VUGCBIWQHSRQBZ-UHFFFAOYSA-N	No	0	83.073	0
135404874	Nicotinamide guanine dinucleotide			C21H28N7O15P2+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=C(NC5=O)N)O)O)O)O)C(=O)N	NCFRZZVNRVEQJK-NAJQWHGHSA-O	No	-5.9	680.112	1
3584988	Angolensin		HMDB0141947	C16H16O4	CC(C1=CC=C(C=C1)OC)C(=O)C2=C(C=C(C=C2)O)O	CCOJFDRSZSSKOG-UHFFFAOYSA-N	No	3.6	272.105	0
129717546	dichlorofluorescin acetate			C22H14Cl2O7	CC(=O)OOC(=O)C1=CC=CC=C1C2C3=C(C=C(C=C3)O)OC4=CC(=C(C(=C24)Cl)Cl)O	ODPVEHCWYMKMPA-UHFFFAOYSA-N	No	5.4	460.012	0
736973	287197-95-9			C10H9ClN2O	CC1=CC=C(C=C1)C2=NN=C(O2)CCl	JDAULQMOFMANSL-UHFFFAOYSA-N	No	2.2	208.04	0
91500721	2-(4-methylsulfonylphenyl)pyrimidine			C11H10N2O2S	CS(=O)(=O)C1=CC=C(C=C1)C2=NC=CC=N2	YHWYZWMSAZLCNO-UHFFFAOYSA-N	No	1.1	234.046	0
42626516	dimethylthioarsinic acid			C2H7AsOS	C[As](=S)(C)O	YBGVNEGTAKTTKS-UHFFFAOYSA-N	No	NA	153.943	0
14420035	Trimethylarsine sulfide			C3H9AsS	C[As](=S)(C)C	POPXJRHXSZWPAQ-UHFFFAOYSA-N	No	NA	151.964	0
92876	Clobutinol hydrochloride	D01608		C14H23Cl2NO	CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O.Cl	ZMROYCGIWPNZNJ-UHFFFAOYSA-N	Yes	NA	291.116	0
65543	6beta-Hydroxytestosterone	C14497	HMDB0006259	C19H28O3	CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O	XSEGWEUVSZRCBC-ZVBLRVHNSA-N	No	2	304.204	0
447280	Apstatin			C23H33N5O5	CC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(C(CC3=CC=CC=C3)N)O	YVUUZAPYLPWFHE-HXFGRODQSA-N	No	-0.5	459.248	0
135409438	PMEG	C11184		C8H12N5O5P	C1=NC2=C(N1CCOCP(=O)(O)O)N=C(NC2=O)N	NZVORGQIEFTOQZ-UHFFFAOYSA-N	No	-3.1	289.058	0
71586775	Bentolite			Al2H2O12Si4	O.[O-2].[O-2].[O-2].O=[Si]=O.O=[Si]=O.O=[Si]=O.O=[Si]=O.[Al+3].[Al+3]	GUJOJGAPFQRJSV-UHFFFAOYSA-N	Yes	NA	359.825	0
5310984	(2R,4R)-APDC			C6H10N2O4	C1C(NCC1(C(=O)O)N)C(=O)O	XZFMJVJDSYRWDQ-AWFVSMACSA-N	No	-6.5	174.064	0
9816981	MCC-135			C11H18N2O4S	CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)O.O	ZRQKZWAOIRVBFD-UHFFFAOYSA-N	Yes	NA	274.099	0
70685955	Butyrolactone V			C24H24O8	CC1(C(CC2=C(O1)C=CC(=C2)CC3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)O)C	NSXYYYUKWBLFQH-MHECFPHRSA-N	No	2.8	440.147	0
1519353	114715-38-7			C11H16N2	C1CN(CC1N)CC2=CC=CC=C2	HBVNLKQGRZPGRP-NSHDSACASA-N	No	1	176.131	0
22010089	tetrahydrofurofuran			C6H8O2	C1COC2=CCOC21	DZXFWZHCGUHYFO-UHFFFAOYSA-N	No	0.2	112.052	0
162401	Degalactotigonin			C50H82O22	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1	BJNQXJIQCPPOHN-NUKVSUKUSA-N	No	-0.4	1034.53	0
21133832	omega-(Carboxymethyl)arginine			C8H16N4O4	C(CC(C(=O)O)N)CNC(=NCC(=O)O)N	AZYVWHCRKHJLRB-YFKPBYRVSA-N	No	-4.4	232.117	0
11673104	76167-58-3			C13H18N2O2	C1CN(CCC1N)CC2=CC3=C(C=C2)OCO3	CHPNPFRWYMETGD-UHFFFAOYSA-N	No	1.4	234.137	0
542762	Bromochloroacetic acid	C19212		C2H2BrClO2	C(C(=O)O)(Cl)Br	GEHJBWKLJVFKPS-UHFFFAOYSA-N	No	1.3	171.893	0
69026	Dibromonitromethane			CHBr2NO2	C([N+](=O)[O-])(Br)Br	GQEVYCCMYUNRHJ-UHFFFAOYSA-N	No	1.8	218.835	0
75271	Acetylcholine iodide			C7H16INO2	CC(=O)OCC[N+](C)(C)C.[I-]	SMBBQHHYSLHDHF-UHFFFAOYSA-M	Yes	NA	273.023	0
163001	Malabaricone B			C21H26O4	C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O	KOAPDMKKECXPHX-UHFFFAOYSA-N	No	6	342.183	0
5362721	1-Octenylsuccinic anhydride		HMDB0037816	C12H18O3	CCCCCCC=CC1CC(=O)OC1=O	FLISWPFVWWWNNP-BQYQJAHWSA-N	No	3.2	210.126	0
22183158	3-hydroxystearate			C18H35O3-	CCCCCCCCCCCCCCCC(CC(=O)[O-])O	POMQYTSPMKEQNB-UHFFFAOYSA-M	No	7.5	299.259	-1
22183159	3-hydroxypalmitate			C16H31O3-	CCCCCCCCCCCCCC(CC(=O)[O-])O	CBWALJHXHCJYTE-UHFFFAOYSA-M	No	6.4	271.227	-1
72551561	3,18-dihydroxystearate			C18H35O4-	C(CCCCCCCC(CC(=O)[O-])O)CCCCCCCO	WDMZPXGZMRNVCD-UHFFFAOYSA-M	No	5.9	315.254	-1
56927873	3,16-dihydroxypalmitate			C16H31O4-	C(CCCCCCC(CC(=O)[O-])O)CCCCCCO	ZGYXOTYZKRXDBF-UHFFFAOYSA-M	No	4.8	287.222	-1
73350132	astressin B			C183H305N47O55	CCCCC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)CC(=O)N)CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C	BGFHNAZIBICPLD-IXILWOCFSA-N	No	-14.5	4042.255	0
439517	AGARITINE	C01550		C12H17N3O4	C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N	SRSPQXBFDCGXIZ-JTQLQIEISA-N	No	-2.8	267.122	0
160931	Potassium manganate			K2MnO4	[O-][Mn](=O)(=O)[O-].[K+].[K+]	XKYFHUXZPRFUTH-UHFFFAOYSA-N	Yes	NA	196.845	0
18997948	2-Acrylamidophenylboronic acid			C9H10BNO3	B(C1=CC=CC=C1NC(=O)C=C)(O)O	XGDUBFMBDDZYKB-UHFFFAOYSA-N	No	NA	191.075	0
50896251	succinyl carnitine			C11H20NO6+	C[N+](C)(C)CC(CC(=O)O)OC(=O)CCC(=O)O	HAEVNYBCYZZDFL-MRVPVSSYSA-O	No	-0.8	262.129	1
35960	28343-22-8		HMDB0127492	C10H12O3	COC1=CC(=CC(=C1O)OC)C=C	QHJGZUSJKGVMTF-UHFFFAOYSA-N	No	2.3	180.079	0
10219651	PAPANONOate			C6H16N4O2	CCCN(CCC[NH3+])N(N=O)[O-]	LHCXHDQPKHYQPB-UHFFFAOYSA-O	No	0.2	176.127	0
16133371	FURA-PE3/AM			C55H63N5O29	CC(=O)OCOC(=O)CN1CCN(CC1)C(=O)CCC2=CC(=C(C=C2)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC3=C(C=C4C(=C3)C=C(O4)C5=NC=C(O5)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	CGAZNAYDEAJZHQ-UHFFFAOYSA-N	No	3.5	1257.361	0
10125228	jaeschkeanadiol			C15H26O2	CC1=CCC2(CCC(C2C(C1)O)(C(C)C)O)C	SUAPQGLGNKUSLY-LJISPDSOSA-N	No	2.6	238.193	0
101641675	Levofolinate calcium			C20H21CaN7O7	C1C(N(C2=C(N1)N=C(N=C2[O-])N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)O.[Ca+2]	KVUAALJSMIVURS-QNTKWALQSA-L	Yes	NA	511.113	0
76001	Tris(hydroxymethyl)phosphine			C3H9O3P	C(O)P(CO)CO	JMXMXKRNIYCNRV-UHFFFAOYSA-N	No	-1.8	124.029	0
11472214	245450-02-6			C14H20N6O2	CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=NC3=C2C=NN3	PODFBDRFPZOWFK-UHFFFAOYSA-N	No	1.3	304.165	0
11204019	Aztreonam lysine			C19H31N7O10S2	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N.C(CCN)CC(C(=O)O)N	KPPBAEVZLDHCOK-JHBYREIPSA-N	Yes	NA	581.157	0
102891	Tri-O-acetyl-D-glucal			C12H16O7	CC(=O)OCC1C(C(C=CO1)OC(=O)C)OC(=O)C	LLPWGHLVUPBSLP-UHFFFAOYSA-N	No	0.2	272.09	0
2734736	d-Glucal			C6H10O4	C1=COC(C(C1O)O)CO	YVECGMZCTULTIS-PBXRRBTRSA-N	No	-1	146.058	0
9961920	CIPRODEX			C39H47F2N3O8	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	NTRHYMXQWWPZDD-WKSAPEMMSA-N	Yes	NA	723.333	0
17753757	Pimecrolimus		HMDB0014481	C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-KDCWXYOMSA-N	No	3.8	809.448	0
129851399	4-methyl-2,7-diamino-5,10-diphenyl-4,9-diazapyrenium hydrogensulfate			C27H22N4O4S	CN1C(C2=CC(=CC3=NC(=C4C(=C23)C1=CC(=C4OS(=O)(=O)O)N)C5=CC=CC=C5)N)C6=CC=CC=C6	VXBGFVVNSPPJTI-UHFFFAOYSA-N	No	4.2	498.136	0
3969	Tomelukast	D02851		C16H22N4O3	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2	MWYHLEQJTQJHSS-UHFFFAOYSA-N	No	3.7	318.169	0
100945367	Thearubigin			C43H34O22	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C(C(=C3)C(CC(=O)O)C4C(CC5=C(C=C(C=C5O4)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)C(=O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	FNRFUGUISXPIKU-HYMCCRAQSA-N	No	2.9	902.154	0
105137	Ergosine	C09167		C30H37N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	NESVMZOPWPCFAU-ZPRCMDFASA-N	No	1.8	547.279	0
521998	p-Toluenesulfonic acid monohydrate			C7H10O4S	CC1=CC=C(C=C1)S(=O)(=O)O.O	KJIFKLIQANRMOU-UHFFFAOYSA-N	Yes	NA	190.03	0
71587540	Gentamicin C2a sulfate			C20H43N5O11S	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)N.OS(=O)(=O)O	KWJYODNQLVMERY-XDNUEYMDSA-N	Yes	NA	561.268	0
7059641	16711-71-0			C9H9I2NO3	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N	NYPYHUZRZVSYKL-SSDOTTSWSA-N	No	-0.5	432.867	0
12531337	dihydroquinazoline			C8H8N2	C1NC2=CC=CC=C2C=N1	NTURVSFTOYPGON-UHFFFAOYSA-N	No	1.1	132.069	0
24294	ANTIMONY PENTACHLORIDE			Cl5Sb	Cl[Sb](Cl)(Cl)(Cl)Cl	VMPVEPPRYRXYNP-UHFFFAOYSA-I	No	NA	297.745	0
9961309	ad312			C30H32ClN3O12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)NC(=O)N(CCCl)N=O)O	JOUXLKSNHUWYQW-OCYOHSHXSA-N	No	2.9	661.167	0
5281806	Psoralidin	C10523	HMDB0034050	C20H16O5	CC(=CCC1=C(C=C2C(=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)O)C	YABIJLLNNFURIJ-UHFFFAOYSA-N	No	4.7	336.1	0
84681	14897-78-0		HMDB0041727	C11H14O5	COC1=CC(=CC(=C1O)OC)CCC(=O)O	BPPVOXVSMSXBEI-UHFFFAOYSA-N	No	1.3	226.084	0
66743875	quinapril ramipril			C48H62N4O10	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O	MOUXJZPFGWHQKL-OTTBOWCYSA-N	Yes	NA	854.447	0
24769759	Azvudine			C9H11FN6O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(CO)N=[N+]=[N-])O)F	KTOLOIKYVCHRJW-XZMZPDFPSA-N	No	-0.8	286.083	0
11514721	RO-9187			C9H12N6O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(CO)N=[N+]=[N-])O)O	ODLGMSQBFONGNG-XZMZPDFPSA-N	No	-1.8	284.087	0
2724889	97600-39-0			C60H80O12	CCOC(=O)COC1=C2CC3=CC(=CC(=C3OCC(=O)OCC)CC4=C(C(=CC(=C4)C(C)(C)C)CC5=C(C(=CC(=C5)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)OCC(=O)OCC)OCC(=O)OCC)C(C)(C)C	HZHADWCIBZZJNV-UHFFFAOYSA-N	No	15.4	992.565	0
5167704	Potassium ionophore III			C46H70N4O18	CCCCCCCCCCCCC(C)(COC(=O)NC1=CC2=C(C=C1[N+](=O)[O-])OCCOCCOCCOCCO2)COC(=O)NC3=CC4=C(C=C3[N+](=O)[O-])OCCOCCOCCOCCO4	ATWXVVNLVXXTQN-UHFFFAOYSA-N	No	9	966.469	0
75181987	3-(pyridin-2-ylethynyl)-cyclohex-2-enone-oxime			C13H12N2O	C1CC(=CC(=NO)C1)C#CC2=CC=CC=N2	ZWBSNTSHJZOYAE-UHFFFAOYSA-N	No	1.7	212.095	0
207169	Antibiotic LL-AB 664			C18H30N8O8	CN1CC(C2C(C1=O)N=C(N2)NC3C(C(C(C(O3)CO)OC(=O)N)O)N(C)C(=O)CN=CN)O	VMULEITVZASJMA-BBLFBTFMSA-N	No	-5.3	486.219	0
47953	BICIFADINE			C12H15N	CC1=CC=C(C=C1)C23CC2CNC3	OFYVIGTWSQPCLF-UHFFFAOYSA-N	No	2.1	173.12	0
9787	ergotamine tartrate			C70H76N10O16	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O	CJMJLDQKTOJACI-BGQAIRJTSA-N	Yes	NA	1312.544	0
9907847	Cymserine			C23H29N3O2	CC(C)C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)N(C4C3(CCN4C)C)C	NKJRRVBTMYRXRB-GGAORHGYSA-N	No	3.4	379.226	0
53445874	5-CYANO-2,3-DITOLYL TETRAZOLIUM CHLORIDE			C16H16ClN5	CC1=CC=CC=C1N2[NH2+]C(=NN2C3=CC=CC=C3C)C#N.[Cl-]	KOCDXZCRZNIIAY-UHFFFAOYSA-N	Yes	NA	313.109	0
559375	3,4-Methylenedioxypropylamphetamine			C13H19NO2	CCCNC(C)CC1=CC2=C(C=C1)OCO2	LBXMQBTXOLBCCA-UHFFFAOYSA-N	No	3	221.142	0
137219010	methyl-tetra-hydrofolic acid			C20H25N7O6	CC(CC(C(=O)O)NC(=O)C1CCC(C=C1)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N)C(=O)O	CDUVJAGFSDOFBQ-MQBLUHLQSA-N	No	-3.7	459.187	0
73202	Pinobanksin	C09826		C15H12O5	C1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O	SUYJZKRQHBQNCA-LSDHHAIUSA-N	No	2.2	272.068	0
208925	Arundic acid	D06296		C11H22O2	CCCCCCC(CCC)C(=O)O	YCYMCMYLORLIJX-SNVBAGLBSA-N	No	3.7	186.162	0
155381	Chrysoobtusin	C17669	HMDB0034218	C19H18O7	CC1=C(C(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)OC)OC)OC)OC)O	ZMDXTRSTKHTSCE-UHFFFAOYSA-N	No	2.8	358.105	0
3646	Hydrocotarnine		HMDB0033701	C12H15NO3	CN1CCC2=CC3=C(C(=C2C1)OC)OCO3	XXANNZJIZQTCBP-UHFFFAOYSA-N	No	1.6	221.105	0
189013	1alpha-Hydroxycorticosterone			C21H30O5	CC12CC(C3C(C1CCC2C(=O)CO)CCC4=CC(=O)CC(C34C)O)O	YAHNLJYKDPTSTN-SRVFFJGNSA-N	No	1	362.209	0
7528	Solketal			C6H12O3	CC1(OCC(O1)CO)C	RNVYQYLELCKWAN-UHFFFAOYSA-N	No	-0.2	132.079	0
20812341	13188-82-4			C9H14O4	CC1(OCC(O1)COC(=O)C=C)C	SXTYVVNJGZOYRX-UHFFFAOYSA-N	No	1	186.089	0
23271115	26156-52-5			C9H12N2O2	CN(C)C1=NC=CC(=C1)C(=O)OC	TUBHZFAKIADYFD-UHFFFAOYSA-N	No	1.2	180.09	0
101422525	1-isopropyl-3-methylbenzimidazole-2-selenone			C11H14N2Se	CC(C)N1C2=CC=CC=C2N(C1=[Se])C	AUHXQIXHLXIGQO-UHFFFAOYSA-N	No	NA	254.032	0
10284	1-Hydroxyisoquinoline	C06324		C9H7NO	C1=CC=C2C(=C1)C=CNC2=O	VDBNYAPERZTOOF-UHFFFAOYSA-N	No	1.3	145.053	0
75676927	ISQ-1			C26H23N2O2-	CC1(C2=CC=CC=C2NC1=CC3=C(C(=CC4=NC5=CC=CC=C5C4(C)C)C3=O)[O-])C	VIIQDTCKCNREAM-UHFFFAOYSA-M	No	5.4	395.176	-1
9934294	MK-499			C25H29N3O4S	CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)C4CCC5=C(C4)C=CC(=C5)C#N)CC2O	NIYGLRKUBPNXQS-FYYLOGMGSA-N	No	2.7	467.188	0
2775103	2-hydroxy-5-(trifluoromethoxy)benzoic Acid			C8H5F3O4	C1=CC(=C(C=C1OC(F)(F)F)C(=O)O)O	HNYMLXYADOZCNY-UHFFFAOYSA-N	No	3.7	222.014	0
10221256	3-isobutyl-8-pyrrolidinoxanthine			C13H19N5O2	CC(C)CN1C2=C(C(=O)NC1=O)NC(=N2)N3CCCC3	KHQOTPZSYMSVHB-UHFFFAOYSA-N	No	1.7	277.154	0
589280	2-Phenyloxazole			C9H7NO	C1=CC=C(C=C1)C2=NC=CO2	RQCBPOPQTLHDFC-UHFFFAOYSA-N	No	2	145.053	0
9947731	NS-220			C21H27NO5	CC1=CC=C(C=C1)C2=NC(=C(O2)C)CCCCC3COC(OC3)(C)C(=O)O	IMYPSTHZBIWMNA-UHFFFAOYSA-N	No	4	373.189	0
53640793	1,3-Dioxane-2-carboxylic acid			C5H8O4	C1COC(OC1)C(=O)O	AFWWNXOSDUHYFQ-UHFFFAOYSA-N	No	-0.2	132.042	0
101453746	n-dodecylammonium alpha-glutamate			C17H35N2O4+2	CCCCCCCCCCCC[NH2+]OC(=[O+])C(CCC(=O)O)N	WQKGVCCFNBYSCW-HNNXBMFYSA-O	No	2.2	331.26	2
91314869	2-2-acetoxybenzoylaminonicotinic acid			C15H12N2O5	CC(=O)OC1=CC=CC=C1C(=O)NC2=C(C=CC=N2)C(=O)O	CTXCPUCTFXCWPA-UHFFFAOYSA-N	No	1.9	300.075	0
72930	2-Aminonicotinic acid		HMDB0061680	C6H6N2O2	C1=CC(=C(N=C1)N)C(=O)O	KPIVDNYJNOPGBE-UHFFFAOYSA-N	No	1.5	138.043	0
24849176	LA-419			C8H11NO6S	CC(=O)SC1COC2C1OCC2O[N+](=O)[O-]	BXZDULYKEZVEEK-ULAWRXDQSA-N	No	0.7	249.031	0
102506583	Bombinin			C113H190N32O31	CCC(C)C(C(=NCC(=NCC(=NC(C)C(=NC(CC(C)C)C(=NC(CC(C)C)C(=NC(CO)C(=NC(C)C(=NC(C)C(=NC(CCCCN)C(=NC(C(C)C)C(=NCC(=NC(CC(C)C)C(=NC(CCCCN)C(=NCC(=NC(CC(C)C)C(=NC(C)C(=NC(CCC(=O)O)C(=NC(CC1=CN=CN1)C(=NC(CC2=CC=CC=C2)C(=NC(CC(=N)O)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(CN=C(C(CC(C)C)N=C(CN=C(C(CCCCN)N=C(C(C)N)O)O)O)O)O	DITKEEDVDNWTQL-UPTBDHEWSA-N	No	6.4	2492.431	0
11851152	Bombinin H2			C91H165N23O21	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)N)N	SQFPIKBKAMXQLN-LTZQJBPESA-N	No	3.1	1916.255	0
92877	5alpha-Androstan-3beta-ol		HMDB0005830	C19H32O	CC12CCCC1C3CCC4CC(CCC4(C3CC2)C)O	DJTOLSNIKJIDFF-LOVVWNRFSA-N	No	5.9	276.245	0
11721	2-Methoxypropane			C4H10O	CC(C)OC	RMGHERXMTMUMMV-UHFFFAOYSA-N	No	0.9	74.073	0
107810	FR 139317			C33H44N6O5	CC(C)CC(C(=O)NC(CC1=CN(C2=CC=CC=C21)C)C(=O)NC(CC3=CC=CC=N3)C(=O)O)NC(=O)N4CCCCCC4	LIOKMIQQPDDTNO-UPRLRBBYSA-N	No	3.8	604.337	0
11317883	ryanodine			C25H35NO9	CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	JJSYXNQGLHBRRK-SFEDZAPPSA-N	No	-0.5	493.231	0
165263	3,5-Dihydro-3-imino-N,5-diphenyl-2-phenazinamine			C24H18N4	C1=CC=C(C=C1)NC2=CC3=NC4=CC=CC=C4N(C3=CC2=N)C5=CC=CC=C5	FUUNETATXBTDDS-UHFFFAOYSA-N	No	5	362.153	0
444718	20312-36-1		HMDB0000563	C9H10O3	C1=CC=C(C=C1)CC(C(=O)O)O	VOXXWSYKYCBWHO-QMMMGPOBSA-N	No	1.1	166.063	0
10201696	Balicatib			C23H33N5O2	CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3(CCCCC3)C(=O)NCC#N	LLCRBOWRJOUJAE-UHFFFAOYSA-N	No	2.8	411.263	0
378668	2,2,5,5-Tetramethyl-1-imidazolidinol 3-oxide			C7H14N2O2	CC1(C=[N+](C(N1O)(C)C)[O-])C	KOMUEOBUFGLNFJ-UHFFFAOYSA-N	No	-0.3	158.106	0
6438704	Plicatin B			C15H18O3	CC(=CCC1=C(C=CC(=C1)C=CC(=O)OC)O)C	LZEOAWXRNGQEHO-RMKNXTFCSA-N	No	3.8	246.126	0
10477191	GPi 688			C19H18ClN3O4S	C1C(C(=O)N(C2=CC=CC=C21)CC(CO)O)NC(=O)C3=CC4=C(N3)SC(=C4)Cl	UICNBXVDHCBKCE-PUODRLBUSA-N	No	2.5	419.071	0
5283078	5-Trans Prostaglandin F2alpha		HMDB0001139	C20H34O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	PXGPLTODNUVGFL-UAAPODJFSA-N	No	2.7	354.241	0
500472	isoflavan			C15H14O	C1C(COC2=CC=CC=C21)C3=CC=CC=C3	NNQSGBRGJHSRFN-UHFFFAOYSA-N	No	3.7	210.104	0
101444744	Thienorphine glucuronide			C37H47NO10S	CC(CCC1=CC=CS1)(C2CC34CCC2(C5C36CCN(C4CC7=C6C(=C(C=C7)OC8C(C(C(C(O8)C(=O)O)O)O)O)O5)CC9CC9)OC)O	ZYHGUKWCAIYINU-HKNCDMSZSA-N	No	1.4	697.292	0
2040	afloqualone	D01638		C16H14FN3O	CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CF	VDOSWXIDETXFET-UHFFFAOYSA-N	No	2.2	283.112	0
131750928	Scleroglucan		HMDB0029948	C24H44O20P2	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)P)CO)O)O)OC4C(C(C(C(O4)CO)O)OP)O)O)O)O)O)O	FEBUJFMRSBAMES-UHFFFAOYSA-N	No	-7.2	714.19	0
6918267	mitemcinal			C40H69NO12	CCC1C(C(=O)C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)C)C)C)(C)OC	BELMMAAWNYFCGF-PZXAHSFZSA-N	No	4.1	755.482	0
44318047	CHEMBL78249			C10H10N2O2S	C1=CC(=C(C=C1CC(C#N)C(=S)N)O)O	LSTFVBJCPOREHS-UHFFFAOYSA-N	No	-0.6	222.046	0
10567578	SYUIQ-5			C20H22N4	CN(C)CCCNC1=C2C(=NC3=CC=CC=C31)C4=CC=CC=C4N2	CTDCVGDSVHUYMA-UHFFFAOYSA-N	No	3.8	318.184	0
15612824	2,4(1H,3H)-PYRIDINEDIONE			C5H5NO2	C1C(=O)C=CNC1=O	UUDALWDRIFYZPM-UHFFFAOYSA-N	No	-0.6	111.032	0
68437	569-31-3		HMDB0032652	C10H10O4	COC1=C(C2=C(COC2=O)C=C1)OC	ORFFGRQMMWVHIB-UHFFFAOYSA-N	No	1.3	194.058	0
667544	(R)-PINOCEMBRIN			C15H12O4	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	URFCJEUYXNAHFI-CYBMUJFWSA-N	No	2.7	256.074	0
164979	9-methyl-9h-pyrido[3,4-b]indole			C12H10N2	CN1C2=CC=CC=C2C3=C1C=NC=C3	MABOIYXDALNSES-UHFFFAOYSA-N	No	2.3	182.084	0
3030086	AP 34			C26H34N2O10	COC1=CC(=CC(=C1OC)OC)OCC(=O)N2CCN(CC2)C(=O)COC3=CC(=C(C(=C3)OC)OC)OC	KLRXKXNBLKQHGU-UHFFFAOYSA-N	No	2.2	534.221	0
442988	Theogallin	C10834		C14H16O10	C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O	LDPLFHGGZNSKDS-FTBFGRRBSA-N	No	-1.2	344.074	0
4640574	Ser-Asp-Gly-Arg-Gly			C17H30N8O9	C(CC(C(=O)NCC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)N)CN=C(N)N	UVLWLKCNNYTXDT-UHFFFAOYSA-N	No	-7.9	490.214	0
6445786	Brasofensine			C16H20Cl2N2O	CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)Cl)C=NOC	NRLIFEGHTNUYFL-OSCQXSFCSA-N	No	4.1	326.095	0
6918822	766454-72-2			C14H14N2O	CN(CC#C)CC1=C2C=CC=NC2=C(C=C1)O	FQFLPZZATVCNLA-UHFFFAOYSA-N	No	2	226.111	0
5218788	SIB 1757			C12H11N3O	CC1=NC(=C(C=C1)O)N=NC2=CC=CC=C2	LOCPVWIREQIGNQ-UHFFFAOYSA-N	No	3	213.09	0
78875	N-Vinylacetamide			C4H7NO	CC(=O)NC=C	RQAKESSLMFZVMC-UHFFFAOYSA-N	No	0	85.053	0
11704	Tetraethyltin			C8H20Sn	CC[Sn](CC)(CC)CC	RWWNQEOPUOCKGR-UHFFFAOYSA-N	No	NA	236.059	0
10313446	141998-21-2			C8H20N4O	CC(=O)NCCNCCNCCN	GMXQUOKWLVCFEG-UHFFFAOYSA-N	No	-2.3	188.164	0
11173546	2-Methyl-5-(6-phenylpyridazin-3-yl)octahydropyrrolo[3,4-c]pyrrole			C17H20N4	CN1CC2CN(CC2C1)C3=NN=C(C=C3)C4=CC=CC=C4	GTMRUYCIJSNXGB-UHFFFAOYSA-N	No	2.1	280.169	0
4789	Phlorizine			C21H24O10	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O	IOUVKUPGCMBWBT-UHFFFAOYSA-N	No	1.2	436.137	0
24202984	arylidene			C32H29FN2O5S	COC1=C(C=C(C=C1)C=C2C(=O)N3C(C4=C(C5=C(CCC4)C=CC(=C5)F)N=C3S2)C6=CC(=C(C=C6)OC)OC)OC	NMVZRPFPBCVCJJ-RWPZCVJISA-N	No	6.2	572.178	0
6450546	Gavestinel	D04308		C18H12Cl2N2O3	C1=CC=C(C=C1)NC(=O)C=CC2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)O	WZBNEZWCNKUOSM-VOTSOKGWSA-N	No	4.4	374.022	0
9815923	R-FADROZOLE			C14H13N3	C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N	CLPFFLWZZBQMAO-CQSZACIVSA-N	No	2.1	223.111	0
13688212	CHEMBL31215			C14H13N3	C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N	CLPFFLWZZBQMAO-AWEZNQCLSA-N	No	2.1	223.111	0
129712500	3-thiacytidine			C9H12N2O5S	C1=CN(C(=O)SC1=N)C2C(C(C(O2)CO)O)O	HWNXBSPMIWHNTD-XVFCMESISA-N	No	-0.8	260.047	0
3000960	UC-81			C19H20ClNO3S	CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC3CCCCC3	YETSSBYWJQOUJZ-UHFFFAOYSA-N	No	5.1	377.085	0
87383137	lauric acid myristic acid			C26H52O4	CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O	BXWAIGKJAVEJDQ-UHFFFAOYSA-N	Yes	NA	428.387	0
643774	(Z)-2-Butenenitrile			C4H5N	CC=CC#N	NKKMVIVFRUYPLQ-IHWYPQMZSA-N	No	0.8	67.042	0
11520819	Bimosiamose disodium	D03114		C46H52Na2O16	C1=CC(=CC(=C1)CC(=O)[O-])C2=C(C=CC(=C2)CCCCCCC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=CC=C5)CC(=O)[O-])OC6C(C(C(C(O6)CO)O)O)O.[Na+].[Na+]	ZGEPTUZKSXWWAB-PNGDFCJYSA-L	Yes	NA	906.305	0
644197	Z-D(OMe)QMD(OMe)-fmk			C29H40FN5O11S	COC(=O)CC(C(=O)CF)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1	QFITYVNVMNJELE-TUFLPTIASA-N	No	-0.4	685.243	0
89824991	n-linoleoyl tyrosine			C27H41NO4	CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	KKUHRHHCDFHCIB-ABDCMALPSA-N	No	7.6	443.304	0
1115	Hex-2-ulofuranosyl hexopyranoside			C12H22O11	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O	CZMRCDWAGMRECN-UHFFFAOYSA-N	No	-3.7	342.116	0
11457656	12032-46-1			MgZn	[Mg].[Zn]	PGTXKIZLOWULDJ-UHFFFAOYSA-N	Yes	NA	87.914	0
123131905	Intersept			C57H87N5O6	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-]	ZACPHCCJSKOSJN-UHFFFAOYSA-M	Yes	NA	937.666	0
489221	BAY 41-4109			C18H13ClF3N3O2	CC1=C(C(N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC	FVNJBPMQWSIGJK-HNNXBMFYSA-N	No	3.1	395.065	0
9899029	triglycidylamine			C9H15NO3	C1C(O1)CN(CC2CO2)CC3CO3	CBOLARLSGQXRBB-UHFFFAOYSA-N	No	-0.7	185.105	0
6918266	Mitemcinal fumarate			C44H73NO16	CCC1C(C(=O)C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)C)C)C)(C)OC.C(=CC(=O)O)C(=O)O	IDLXWTNPDREJQZ-HSOMBQIOSA-N	Yes	NA	871.493	0
189912	Cadrofloxacin			C19H20F3N3O4	CC1CN(CCN1)C2=C(C=C3C(=C2OC(F)F)N(C=C(C3=O)C(=O)O)C4CC4)F	QBDBUKJBJJWZMG-VIFPVBQESA-N	No	0.2	411.141	0
21891470	tetrahydrotriazine			C3H7N3	C1C=CNNN1	FIDRAVVQGKNYQK-UHFFFAOYSA-N	No	-0.1	85.064	0
71315563	366462-61-5			C13H17NO	CC(CC1=CC=CC=C1)[N+](C)(CC#C)[O-]	IVFPCTFUZXEDKP-PUODRLBUSA-N	No	2.2	203.131	0
3036580	alpha-Hydroxytamoxifen	C16544	HMDB0060585	C26H29NO2	CC(C(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3)O	BPHFBQJMFWCHGH-QPLCGJKRSA-N	No	5.9	387.22	0
5318569	Isoginkgetin		HMDB0033937	C32H22O10	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC	HUOOMAOYXQFIDQ-UHFFFAOYSA-N	No	5.7	566.121	0
416172	Acetylcodeine			C20H23NO4	CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C	MFXFQKMUCYHPFQ-UHFFFAOYSA-N	No	1.7	341.163	0
183009	4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide	C19605	HMDB0060383	C16H23N3O8	CN(CCCC(C1=CN=CC=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)N=O	KNPUXTWHFSLCDT-BBYIEOQPSA-N	No	-0.7	385.149	0
150097	NNAL-N-oxide	C19603		C10H15N3O3	CN(CCCC(C1=C[N+](=CC=C1)[O-])O)N=O	DKBKTKUNVONEGX-UHFFFAOYSA-N	No	-0.3	225.111	0
156652	NNK-N-oxide	C19602		C10H13N3O3	CN(CCCC(=O)C1=C[N+](=CC=C1)[O-])N=O	KRRWRVSPMYAJPF-UHFFFAOYSA-N	No	-0.2	223.096	0
54697583	AMMONIUM SALICYLATE			C7H9NO3	C1=CC=C(C(=C1)C(=O)O)[O-].[NH4+]	BOFZOTMTKBQRAB-UHFFFAOYSA-N	Yes	NA	155.058	0
76955	5-Hydroxyoxindole			C8H7NO2	C1C2=C(C=CC(=C2)O)NC1=O	ZGTUSQAQXWSMDW-UHFFFAOYSA-N	No	0.8	149.048	0
35020890	9-oxo-15S-hydroxy-5Z,10,13E-prostatrienoic acid-cyclo[8S,12S]			C20H30O4	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O	MYHXHCUNDDAEOZ-UKUWKSPLSA-N	No	3.6	334.214	0
9849616	Surinabant			C23H23BrCl2N4O	CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br	HMXDWDSNPRNUKI-UHFFFAOYSA-N	No	7	520.043	0
87209050	azulenyl nitrone			C11H9NO	C1=CC=C2C=CC(=C2C=C1)C=NO	LHPJANNUQBDRNT-UHFFFAOYSA-N	No	2.6	171.068	0
91437	Terreic acid			C7H6O4	CC1=C(C(=O)C2C(C1=O)O2)O	ATFNSNUJZOYXFC-RQJHMYQMSA-N	No	-0.2	154.027	0
2735272	48149-72-0			C9H16O6	C=CCOC1C(C(C(C(O1)CO)O)O)O	XJNKZTHFPGIJNS-NXRLNHOXSA-N	No	-1.6	220.095	0
3083177	132153-62-9			C12H20O8	CC(=C)C(=O)OCCOC1C(C(C(C(O1)CO)O)O)O	KUQRLZZWFINMDP-BGNLRFAXSA-N	No	-1.2	292.116	0
9870584	GW7845			C29H28N2O6	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC(C(=O)O)NC4=CC=CC=C4C(=O)OC	KEGOAFNIGUBYHZ-SANMLTNESA-N	No	6.3	500.195	0
10212249	LR-90			C35H34Cl2N4O8	CC(C)(C(=O)O)OC1=CC=C(C=C1)NC(=O)NC2=C(C=C(C=C2)CC3=CC(=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC(C)(C)C(=O)O)Cl)Cl	WJDMCXSGUCNRPZ-UHFFFAOYSA-N	No	6.5	708.175	0
6918336	Tanomastat	D03802		C23H19ClO3S	C1=CC=C(C=C1)SCC(CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)C(=O)O	JXAGDPXECXQWBC-LJQANCHMSA-N	No	5.5	410.074	0
32385	9-(Chloromethyl)anthracene			C15H11Cl	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CCl	PCVRSXXPGXRVEZ-UHFFFAOYSA-N	No	5.1	226.055	0
3035368	Vanadyl acetylacetonate			C10H14O5V	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].O=[V+2]	JFHJZWAQYMGNBE-UHFFFAOYSA-L	Yes	NA	265.028	0
10012992	CHEMBL85649			C12H9NO2	C1=CC=NC(=C1)C=CC(=O)C2=CC=CO2	MZNSPBQAXMYNKW-VOTSOKGWSA-N	No	2.2	199.063	0
648601	HAPLAMINE			C15H15NO3	CC1(C=CC2=C(O1)C3=C(C=CC(=C3)OC)NC2=O)C	IXRKDGGGFFCRIR-UHFFFAOYSA-N	No	2	257.105	0
53775031	chlorosulfonylthenoyltrifluoroacetone			C8H4ClF3O4S2	C1=CSC(=C1)C(=O)C(C(=O)C(F)(F)F)S(=O)(=O)Cl	DRHOPQGGNQUNLJ-UHFFFAOYSA-N	No	2.9	319.919	0
94308	05/04/5407			C5H13Cl2N	CN(C)CCCCl.Cl	LJQNMDZRCXJETK-UHFFFAOYSA-N	Yes	NA	157.043	0
18664603	adenosine 3'-triphosphate			C10H16N5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	FYYAQUUKQUBRLQ-KQYNXXCUSA-N	No	-4.9	506.996	0
18664602	Adenosine 3'-(trihydrogen diphosphate)			C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)OP(=O)(O)O)O	ADDQWUWHJQLXQE-KQYNXXCUSA-N	No	-3.8	427.029	0
11996451	Methylenedisalicylic acid			C15H12O6	C1=CC=C(C(=C1)C(=O)O)OCOC2=CC=CC=C2C(=O)O	SWHSXWLSBBYLGM-UHFFFAOYSA-N	No	2.7	288.063	0
101239356	DAMBO			C19H21BF2N4	B(N1C(=CC(=C1C(=C2C(=CC(=N2)C)C)C3=CC(=C(C=C3)N)N)C)C)(F)F	UODVOKGUZNGTKP-ZCXUNETKSA-N	No	NA	354.183	0
9548569	1-deoxy-D-xylulose	C06257		C5H10O4	CC(=O)C(C(CO)O)O	IGUZJYCAXLYZEE-RFZPGFLSSA-N	No	-2	134.058	0
6440361	drupanin		HMDB0135874	C14H16O3	CC(=CCC1=C(C=CC(=C1)C=CC(=O)O)O)C	HZKNHDLUFBYIQN-VMPITWQZSA-N	No	3.4	232.11	0
5358645	Baccharin			C29H38O11	CC(C1C=CC=CC(=O)OC2CC3C4(C2(C5(CCC6(C(C5O3)O6)C)COC(=O)C7C(O7)(C(CO1)O)C)C)CO4)O	DGBITFNXKQHKLI-LCTKYAGXSA-N	No	0.5	562.241	0
6542	Metramac			C10H24NO3PS	CCN(CC)CCSP(=O)(OCC)OCC	PJISLFCKHOHLLP-UHFFFAOYSA-N	No	1.7	269.121	0
135449292	BAY 65-1942			C22H25N3O4	C1CC(CNC1)C2=CC(=NC3=C2COC(=O)N3)C4=C(C=CC=C4OCC5CC5)O	IGJVFGZEWDGDOO-UHFFFAOYSA-N	No	2.5	395.185	0
119454	Daphnetoxin			C27H30O8	CC1CC2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C	LGEROVMQYFTBDI-FFIGBMOQSA-N	No	1.5	482.194	0
5281368	Gniditrin	C09102		C37H42O10	CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	NEIGQRKMHFDLTK-YUPNYMRISA-N	No	4.2	646.278	0
5280647	Gossypetin	C04109		C15H10O8	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O	YRRAGUMVDQQZIY-UHFFFAOYSA-N	No	1.8	318.038	0
9894584	naringin dihydrochalcone			C27H34O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O	CWBZAESOUBENAP-QVNVHUMTSA-N	No	-0.3	582.195	0
10392082	CHEMBL516206			C28H40N6O4	CC(C)CC(C(CCCC1=CC=CC=C1)C(=O)NO)C(=O)NC(CC2=CC=C(C=C2)N=C(N)N)C(=O)NC	QKOVHOITGZCHQW-VXNXHJTFSA-N	No	2.7	524.311	0
23626541	FYK-1352			C27H37N3O7S	CC(C)CC(C(CCCC1=CC=CC=C1)C(=O)NO)C(=O)NC(CC2=CC=C(C=C2)S(=O)(=O)O)C(=O)NC	WUSDONMSMISFAI-VHYCJAOWSA-N	No	2.9	547.235	0
9808760	F61-1008			C30H43N5O4	CC(C)CC(C(CCCC1=CC=CC=C1)C(=O)NO)C(=O)NC(CC2=CC=C(C=C2)CN=C(C)N)C(=O)NC	HOSFGLOGJBMGGI-LVSLPKHJSA-N	No	3.2	537.332	0
71586761	Chondrosine			C12H21NO11	C(C(C(C(C(C=O)N)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)O)O	WNWNYJSOBYTXFA-IJYCYIJYSA-N	No	-7.3	355.111	0
9917862	Dirlotapide	D03867		C40H33F3N4O3	CN1C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)C=C1C(=O)NC(C5=CC=CC=C5)C(=O)N(C)CC6=CC=CC=C6	TUOSYWCFRFNJBS-BHVANESWSA-N	No	7.7	674.25	0
318797	Tanshinone IIb			C19H18O4	CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO	XDUXBBDRILEIEZ-UHFFFAOYSA-N	No	2.9	310.121	0
71537296	SCHEMBL14812524			C29H25NO5	C=CC(=O)NC(C1=CC=CC=C1)C(C(=O)C=CC2=CC(=CC=C2)O)C(=O)C=CC3=CC(=CC=C3)O	SZHWVJARXUAHDW-YXLFCKQPSA-N	No	4.7	467.173	0
3032279	prosultiamine	D03286		C15H24N4O2S2	CCCSSC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO	UDCIYVVYDCXLSX-KAMYIIQDSA-N	No	1.1	356.134	0
439452	6-phosphogluconolactone	C01236	HMDB0001127	C6H11O9P	C(C1C(C(C(C(=O)O1)O)O)O)OP(=O)(O)O	IJOJIVNDFQSGAB-SQOUGZDYSA-N	No	-3.7	258.014	0
62704	9010-88-2			C10H16O4	CCOC(=O)C=C.CC(=C)C(=O)OC	XPNLOZNCOBKRNJ-UHFFFAOYSA-N	Yes	NA	200.105	0
11039	METHYL ISOBUTYRATE		HMDB0031249	C5H10O2	CC(C)C(=O)OC	BHIWKHZACMWKOJ-UHFFFAOYSA-N	No	1.2	102.068	0
54704071	33925-79-0			C10H7NO4	C1=CC=C2C(=C1)C(=O)C(=C(N2)C(=O)O)O	KOPSWXCGBMDQDZ-UHFFFAOYSA-N	No	1.7	205.038	0
6438483	viaminate			C29H37NO3	CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C	VRSMJNVXOITYPE-FSDIUQKZSA-N	No	7.8	447.277	0
129	4-methylpentanal	C02373	HMDB0001318	C6H12O	CC(C)CCC=O	JGEGJYXHCFUMJF-UHFFFAOYSA-N	No	1.3	100.089	0
129712243	azo-bis-amidinopropane			C10H22N10	CCC(C(=N)N)(C(=N)N)N=NC(CC)(C(=N)N)C(=N)N	UUUHSDLISCZSTH-UHFFFAOYSA-N	No	-1.4	282.203	0
6440163	Biliverdin dihydrochloride			C33H36Cl2N4O6	CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O.Cl.Cl	GNLHFBAZSKVVCQ-DKUYZEAMSA-N	Yes	NA	654.201	0
188548	Domperidone Maleate			C26H28ClN5O6	C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O.C(=CC(=O)O)C(=O)O	OAUUYDZHCOULIO-UHFFFAOYSA-N	Yes	NA	541.173	0
129663515	glucose-borate			C6H9BO9	B12OC3(C(C(OC(C3(O1)O)(O2)O)CO)O)O	MEFAOBGHRKYTPE-SVZMEOIVSA-N	No	NA	236.034	0
181990	Bisline			C18H27NO6	CCC1(CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C)O	QZJRTVIGIAAJPX-GPBKISAOSA-N	No	0.4	353.184	0
11409972	AST 487			C26H30F3N7O2	CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC)C(F)(F)F	ODPGGGTTYSGTGO-UHFFFAOYSA-N	No	3.8	529.241	0
10263	1,2,3,4-TETRAMETHYLBENZENE		HMDB0059823	C10H14	CC1=C(C(=C(C=C1)C)C)C	UOHMMEJUHBCKEE-UHFFFAOYSA-N	No	4	134.11	0
7269	1,2,4,5-TETRAMETHYLBENZENE	C14534		C10H14	CC1=CC(=C(C=C1C)C)C	SQNZJJAZBFDUTD-UHFFFAOYSA-N	No	4	134.11	0
22814761	delta4-Tibolone			C21H28O2	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)(C#C)O	WAOKMNBZWBGYIK-KIURNNQRSA-N	No	3.2	312.209	0
9815900	1-isobutyl-3-methylxanthine			C10H14N4O2	CC(C)CN1C(=O)C2=C(N=CN2)N(C1=O)C	DZAZIOFIVCEFLH-UHFFFAOYSA-N	No	1.3	222.112	0
221792	N-Phenylacrylamide			C9H9NO	C=CC(=O)NC1=CC=CC=C1	BPCNEKWROYSOLT-UHFFFAOYSA-N	No	1.8	147.068	0
3051452	D 216			C21H29N3S	CCCCN(CCCC)CCN1C2=CC=CC=C2SC3=C1N=CC=C3	UEWPEVNSKXXUGP-UHFFFAOYSA-N	No	5.6	355.208	0
15606545	ethylenediammonium dinitrate			C2H10N4O6	C(C[NH3+])[NH3+].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]	PZFLLCJOKHGTEJ-UHFFFAOYSA-P	Yes	NA	186.06	0
9794126	1,3,3-trinitroazetidine			C3H4N4O6	C1C(CN1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	ZCRYIJDAHIGPDQ-UHFFFAOYSA-N	No	0.1	192.013	0
5743186	Brecanavir	D03253		C33H41N3O10S2	CC1=NC(=CS1)COC2=CC=C(C=C2)CC(C(CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)OCO4)O)NC(=O)OC5COC6C5CCO6	JORVRJNILJXMMG-OLNQLETPSA-N	No	4.4	703.223	0
135564900	152503-91-8			C27H22N4O3S	CC1=NC2=C(C=C(C=C2)CN(CC#C)C3=CC=C(C=C3)S(=O)(=O)N4C=CC5=CC=CC=C54)C(=O)N1	RZPDNDSSUGJDEO-UHFFFAOYSA-N	No	3.7	482.141	0
90139	23519-77-9			C12H28O4Zr	CCC[O-].CCC[O-].CCC[O-].CCC[O-].[Zr+4]	XPGAWFIWCWKDDL-UHFFFAOYSA-N	Yes	NA	326.103	0
12543515	propoxide			C3H7O-	CCC[O-]	IKNCGYCHMGNBCP-UHFFFAOYSA-N	No	1.6	59.05	-1
14694728	FN-439			C23H34N6O6	CC(C)CC(C(=O)NC(C)C(=O)NO)NC(=O)C1CCCN1C(=O)CNC(=O)C2=CC=C(C=C2)N	WWHUHFFMOPIVKB-WBAXXEDZSA-N	No	0.2	490.254	0
14149410	437701-78-5			C12HBr9O	C1=C(C(=C(C(=C1Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br	ASGZXYIDLFWXID-UHFFFAOYSA-N	No	9.7	879.26	0
102059283	CGRP(8-37)			C139H230N44O38	CC(C)CC(C(=NC(CC(C)C)C(=NC(CO)C(=NC(CCCNC(=N)N)C(=NC(CO)C(=NCC(=NCC(=NC(C(C)C)C(=NC(C(C)C)C(=NC(CCCCN)C(=NC(CC(=N)O)C(=NC(CC(=N)O)C(=NC(CC1=CC=CC=C1)C(=NC(C(C)C)C(=O)N2CCCC2C(=NC(C(C)O)C(=NC(CC(=N)O)C(=NC(C(C)C)C(=NCC(=NC(CO)C(=NC(CCCCN)C(=NC(C)C(=NC(CC3=CC=CC=C3)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(CN=C(C(C)N=C(C(CC(C)C)N=C(C(CCCNC(=N)N)N=C(C(CC4=CN=CN4)N=C(C(C(C)O)N=C(C(C(C)C)N)O)O)O)O)O)O)O	NDACAFBDTQIYCQ-RFEWUETRSA-N	No	8.4	3124.745	0
56841760	163795-75-3			C32H39N4S+	CCCN(CCCN(C)C)C1CC(=CC2=[N+](C3=CC=CC=C3S2)C)C4=CC=CC=C4N1C5=CC=CC=C5	FZTUDYYNXKTZMR-UHFFFAOYSA-N	No	7.6	511.29	1
75982	2752-17-2			C4H12N2O	C(COCCN)N	GXVUZYLYWKWJIM-UHFFFAOYSA-N	No	-1.8	104.095	0
91810529	Tuxarin ER			C38H47ClN3O11P	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O.OP(=O)(O)O	QIEPCPRVKIBWLP-ZDEVVUAGSA-N	Yes	NA	787.264	0
9874535	t-1032			C32H31N3O11S	COC1=CC(=CC(=C1OC)OC)C2=C(N(C(=O)C3=C2C=CC(=C3)OCC4=CC=CC=N4)C5=CC=C(C=C5)N)C(=O)OC.OS(=O)(=O)O	NVGOUBIJVPSVSL-UHFFFAOYSA-N	Yes	NA	665.168	0
23669317	Cefpodoxime sodium salt			C15H16N5NaO6S2	COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	JNMXSNGAMPXCDR-XYNKDNFRSA-M	Yes	NA	449.044	0
135400190	118877-07-9			C14H13N3O2	CC1=C(N2C=C(N=CC2=N1)C3=CC=C(C=C3)OC)O	QHIMEFKYTNKHCI-UHFFFAOYSA-N	No	2.7	255.101	0
14779	CALCIUM PEROXIDE			CaO2	[O-][O-].[Ca+2]	LHJQIRIGXXHNLA-UHFFFAOYSA-N	Yes	NA	71.952	0
119199	Hydrangenol	C10262		C15H12O4	C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O	DGKDFNDHPXVXHW-UHFFFAOYSA-N	No	3.2	256.074	0
146694	Phyllodulcin	C10274		C16H14O5	COC1=C(C=C(C=C1)C2CC3=C(C(=CC=C3)O)C(=O)O2)O	PBILBHLAPJTJOT-CQSZACIVSA-N	No	3.1	286.084	0
334102	3-Phenyl-1H-isochromen-1-one			C15H10O2	C1=CC=C(C=C1)C2=CC3=CC=CC=C3C(=O)O2	GDHDASZYFUIDMH-UHFFFAOYSA-N	No	3.5	222.068	0
5321948	Thunberginol A			C15H10O5	C1=CC2=C(C(=C1)O)C(=O)OC(=C2)C3=CC(=C(C=C3)O)O	WHZXJVJVGGWZQI-UHFFFAOYSA-N	No	3	270.053	0
39232023	209613-97-8			C12H8Cl2O	C1=CC=C(C(=C1)C2=CC(=C(C=C2)Cl)Cl)O	MQBCSYQCWKGOAA-UHFFFAOYSA-N	No	4.9	237.995	0
2548	7553-53-9			C18H27NO3	CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	YKPUWZUDDOIDPM-UHFFFAOYSA-N	No	3.6	305.199	0
75194	Iodophthalein sodium			C20H8I4Na2O4	C1=CC=C(C(=C1)C(=C2C=C(C(=O)C(=C2)I)I)C3=CC(=C(C(=C3)I)[O-])I)C(=O)[O-].[Na+].[Na+]	CWHBCTLVWOCMPQ-UHFFFAOYSA-L	Yes	NA	865.64	0
62693	Polyhall			C6H9NO3	C=CC(=O)N.C=CC(=O)O	RNIHAPSVIGPAFF-UHFFFAOYSA-N	Yes	NA	143.058	0
3030067	AP 61			C30H42N2O6	CCCC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3)CCC)OCC)OCC	KGGPDGKGABXLQG-UHFFFAOYSA-N	No	5.7	526.304	0
16049769	ABT-279			C21H25N5O3	CC1(CCN(CC1)C2=NC=CC(=C2)C(=O)O)NCC(=O)N3C(CCC3C#N)C#C	FIMRNLAKAARHPD-IRXDYDNUSA-N	No	-1.1	395.196	0
24801880	Acid fuchsin			C20H17N3Na2O9S3	CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)[O-])C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=[NH2+])S(=O)(=O)[O-].[Na+].[Na+]	WZRZTHMJPHPAMU-UHFFFAOYSA-L	Yes	NA	584.992	0
76958691	Biglumide			C14H16N2O4	C1CC2CC1C3C2C(=O)N(C3=O)C4CCC(=O)NC4=O	URPJPYAYMWPUPR-BEBVASNESA-N	No	0.1	276.111	0
129738122	N-carboxyethylchitosan			C21H39N3O15	CC(C(=O)O)NC1C(C(C(OC1OC2C(OC(C(C2O)N)O)CO)CO)OC3C(C(C(C(O3)CO)O)O)N)O	HWXFPPWKENIALY-ZICVLCACSA-N	No	-9.4	573.238	0
6451143	Eprodisate disodium	D04039		C3H6Na2O6S2	C(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+]	DKGJFKPIUSHDIT-UHFFFAOYSA-L	Yes	NA	247.94	0
72421	23,24-Dihydrocucurbitacin F			C30H48O7	CC1(C(C(CC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(=O)CCC(C)(C)O)O)O)C)C)C)O)O)C	VVBWBGOEAVGFTN-BLGDFNBKSA-N	No	2	520.34	0
9852253	CHEMBL129683			C35H35Cl2N3O2S	CN(CC(CCN1CCC(CC1)C2=CC=CC=C2S(=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=CC=CC=C54)C#N	SJHZTGDJTIZMSK-KPRDSAADSA-N	No	7.1	631.183	0
11999998	4-fluorocyclohexanecarboxylic acid			C7H11FO2	C1CC(CCC1C(=O)O)F	IUMDEBKXOXPBEX-UHFFFAOYSA-N	No	1.4	146.074	0
129694226	dichlorodiphenylchloroethylene			C14H9Cl3	C1=CC=C(C=C1)C(=CCl)C2=C(C(=CC=C2)Cl)Cl	BFCFCCDSBQLTPJ-UHFFFAOYSA-N	No	6.1	281.977	0
9543266	4-Nitro-2,4-diazabutanal			C2H5N3O3	C(NC=O)N[N+](=O)[O-]	RUQJXYVDASXZMO-UHFFFAOYSA-N	No	-0.1	119.033	0
59435156	6-methylresorufin			C13H9NO3	CC1=C(C=CC2=C1OC3=CC(=O)C=CC3=N2)O	VLDZAOOJSPSZSV-UHFFFAOYSA-N	No	1.5	227.058	0
1783	Capravirine	D03371		C20H20Cl2N4O2S	CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl	YQXCVAGCMNFUMQ-UHFFFAOYSA-N	No	4.5	450.068	0
4387	n-pla			C9H20N4O2	CCCN=C(N)NCCCC(C(=O)O)N	AOMXURITGZJPKB-UHFFFAOYSA-N	No	-3.3	216.159	0
396060	CAP1-6D			C43H68N10O15	CC(C)CC(C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	SNKUSVNHTCUELQ-UHFFFAOYSA-N	No	-3.7	964.487	0
3025899	2-(Allylthio)pyrazine			C7H8N2S	C=CCSC1=NC=CN=C1	ZYBMMXTUPCNGBL-UHFFFAOYSA-N	No	1.8	152.041	0
2756818	129799-15-1			C11H20N2O4	CC(C)(C)OC(=O)N1CCNCC1C(=O)OC	BRXKHIPPSTYCKO-UHFFFAOYSA-N	No	0.4	244.142	0
66769821	cholesten-3-one			C27H44O	CC(CCCC(=C)C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	VWYOARFPMUBYFG-ZTPZMMAUSA-N	No	8.8	384.339	0
11400	Ethyl 3-aminobenzoate	C18090		C9H11NO2	CCOC(=O)C1=CC(=CC=C1)N	ZMCBYSBVJIMENC-UHFFFAOYSA-N	No	1.8	165.079	0
129651856	dextran-rhodamine			C18H31O16Rh-	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C([C-]=O)O)O)O)O)O)O)O)O)O)O)O.[Rh]	BWDSRTIYINJEJN-DOJSGGEQSA-N	Yes	NA	606.067	-1
356662	Sanguirubine	C12230		C22H20NO5+	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC(=C(C=C5C=C4)OC)OC)OC)OCO3	FUAPOWMHFINSMM-UHFFFAOYSA-N	No	4.5	378.134	1
161243	Chelirubine	C06327		C21H16NO5+	C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3	RNSBFHHWMMKJAM-UHFFFAOYSA-N	No	4.4	362.103	1
356660	Sanguilutine	C12228		C23H24NO5+	C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC(=C(C=C42)OC)OC	QXVJDCUNQFSDBQ-UHFFFAOYSA-N	No	4.7	394.165	1
443720	Chelilutine	C12229		C22H20NO5+	C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5	LZJHNXHYKRKCDZ-UHFFFAOYSA-N	No	4.5	378.134	1
16215	Nonylamine			C9H21N	CCCCCCCCCN	FJDUDHYHRVPMJZ-UHFFFAOYSA-N	No	3.7	143.167	0
9571036	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-BFPKLJSTSA-N	No	4.3	639.377	0
6918387	Sarizotan hydrochloride	D05804		C22H22ClFN2O	C1CC2=CC=CC=C2OC1CNCC3=CN=CC(=C3)C4=CC=C(C=C4)F.Cl	QDLVYMYXOLGZOD-ZMBIFBSDSA-N	Yes	NA	384.14	0
6950302	D-Homophenylalanine			C10H13NO2	C1=CC=C(C=C1)CCC(C(=O)O)N	JTTHKOPSMAVJFE-SECBINFHSA-N	No	-1.2	179.095	0
77575	2,2-Diphenylethylamine			C14H15N	C1=CC=C(C=C1)C(CN)C2=CC=CC=C2	RXMTUVIKZRXSSM-UHFFFAOYSA-N	No	2.1	197.12	0
7077	Phenyltoloxamine		HMDB0240250	C17H21NO	CN(C)CCOC1=CC=CC=C1CC2=CC=CC=C2	IZRPKIZLIFYYKR-UHFFFAOYSA-N	No	3.9	255.162	0
443148	SN-38 carboxylate form	C11366		C22H21N2O6-	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC(=C(C4=O)CO)C(CC)(C(=O)[O-])O)O	IRKZFHZUIBLGKU-QFIPXVFZSA-M	No	1.8	409.14	-1
137234736	N-acetyl-9-aminominocycline			C25H30N4O8	CC(=O)NC(=O)C1=C(C2(C(CC3CC4=C(C(=C(C=C4N(C)C)N)O)C(=C3C2=O)O)C(C1=O)N(C)C)O)O	NYJAZGQSVGDNKN-LTIXMIGUSA-N	No	0.8	514.206	0
44185	Cefoperazonum [INN-Latin]		HMDB0015424	C25H27N9O8S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	GCFBRXLSHGKWDP-WTKTZPJXSA-N	No	-0.7	645.142	0
70610	4-Ethoxy-4-oxobutanoic acid		HMDB0061930	C6H10O4	CCOC(=O)CCC(=O)O	LOLKAJARZKDJTD-UHFFFAOYSA-N	No	0.5	146.058	0
441386	DELAVIRDINE MESYLATE	"C08087;D00895"		C23H32N6O6S2	CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O	MEPNHSOMXMALDZ-UHFFFAOYSA-N	Yes	NA	552.182	0
44204917	UNII-0B0T2KE6BL			C32H38O5S3	C1C(C(C(C1O)CC=CCCCC(=O)OC2=CC=C(C=C2)C3=CC(=S)SS3)CCC(CCC4=CC=CC=C4)O)O	JEEWZRQQYWVJCX-WEWVERJPSA-N	No	5.9	598.188	0
54204048	fluoromethylhistidine			C7H10FN3O2	C1=C(NC=N1)CC(C(=O)O)NCF	PRGJINCWXXDFRZ-LURJTMIESA-N	No	-2.3	187.076	0
9961766	BIO 1211			C36H48N6O9	CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)O	NVVGCQABIHSJSQ-KFZSMJGVSA-N	No	3	708.348	0
23701094	Piroxicam sodium			C15H12N3NaO4S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)[O-])C(=O)NC3=CC=CC=N3.[Na+]	RONZDIGQJSCELR-UHFFFAOYSA-M	Yes	NA	353.045	0
73022496	3-hydrogenkwadaphnin			C34H36O10	CC1C(C2(C3C4C1(C5C=C(C(C5(C(C6(C4O6)CO)O)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8	SMDBUFUJZPXXCU-UHFFFAOYSA-N	No	1.9	604.231	0
101263	2-aminoethanesulfonamide			C2H8N2O2S	C(CS(=O)(=O)N)N	MVQXBXLDXSQURK-UHFFFAOYSA-N	No	-2	124.031	0
6918589	Milataxel			C44H55NO16	CCC(=O)OC1CC2C(CO2)(C3C1(C(=O)C(C4=C(C(CC(C3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)C(C(C6=CC=CO6)NC(=O)OC(C)(C)C)O)C)O)C)OC(=O)C	XIVMHSNIQAICTR-UQYHODNASA-N	No	1.8	853.352	0
3002121	HI-443			C12H12BrN3S2	C1=CSC(=C1)CCNC(=S)NC2=NC=C(C=C2)Br	GAIBJCKASOWHGH-UHFFFAOYSA-N	No	3.2	340.966	0
5281157	Avenanthramide A	C08472	HMDB0038577	C16H13NO5	C1=CC(=CC=C1C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)O	QGUMNWHANDITDB-FPYGCLRLSA-N	No	2.6	299.079	0
197942	SIN-1 Chloride			C6H11ClN4O2	C1COCCN1[N+]2=NOC(=C2)N.[Cl-]	ZRFWHHCXSSACAW-UHFFFAOYSA-M	Yes	NA	206.057	0
135423614	2-Amino-6-hydroxy-8-mercaptopurine			C5H5N5OS	C12=C(NC(=S)N1)N=C(NC2=O)N	JHEKNTQSGTVPAO-UHFFFAOYSA-N	No	-1.6	183.021	0
12625499	2,4-cyclohexadiene-1-carboxylic acid			C7H8O2	C1C=CC=CC1C(=O)O	WISCONQAEAWCKO-UHFFFAOYSA-N	No	1.4	124.052	0
10437763	Magnesium potassium citrate			C12H10K4MgO14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[K+].[K+].[K+].[K+]	ZBBBMBVEBOYSBA-UHFFFAOYSA-H	Yes	NA	557.847	0
97041708	androstanediol-17g			C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O	ZJYZOWMDMWQJIV-WWLGJQRMSA-N	No	2.8	468.272	0
10610	Dimethoxanate	D07397		C19H22N2O3S	CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31	OOVJCSPCMCAXEX-UHFFFAOYSA-N	No	3.3	358.135	0
3060711	B 680			C7H15Cl2N2OPS	CC1CNP(=S)(O1)N(CCCl)CCCl	YVPFEYKCTBCNJK-UHFFFAOYSA-N	No	2.5	276.002	0
49856210	UNII-8YB537ZZE8			C6H5CaKO8	C(C(=O)[O-])C(C(C(=O)[O-])O)(C(=O)[O-])O.[K+].[Ca+2]	XFOSOYZCQOPDSQ-XMYIDBJESA-K	Yes	NA	283.925	0
15923207	Lasiodonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)O)C	HLVWYILWVYNUAJ-JVWLSPASSA-N	No	-0.1	364.189	0
5237030	Cbdca			C6H6O4-2	C1CC(C1)(C(=O)[O-])C(=O)[O-]	CCQPAEQGAVNNIA-UHFFFAOYSA-L	No	1.7	142.027	-2
31843	8-Chloroazatadine			C20H21ClN2	CN1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1	VLXSCTINYKDTKR-UHFFFAOYSA-N	No	4.2	324.139	0
76072981	trimethylhydrazinium propionate			C6H16N2O2	CCC(=O)[O-].C[N+](C)(C)N	VMOFFFUOJCZWPD-UHFFFAOYSA-M	Yes	NA	148.121	0
11840951	L-glutamate			C5H8NO4-	C(CC(=O)[O-])C(C(=O)O)N	WHUUTDBJXJRKMK-VKHMYHEASA-M	No	-3	146.045	-1
8391	4-Methyl-2-nitrophenol		HMDB0059811	C7H7NO3	CC1=CC(=C(C=C1)O)[N+](=O)[O-]	SYDNSSSQVSOXTN-UHFFFAOYSA-N	No	2.4	153.043	0
521978	Furan, 4-methyl-2-propyl-			C8H12O	CCCC1=CC(=CO1)C	RPYZCTABWNSIJH-UHFFFAOYSA-N	No	2.5	124.089	0
12788	5-METHYL-2-NITROPHENOL			C7H7NO3	CC1=CC(=C(C=C1)[N+](=O)[O-])O	NQXUSSVLFOBRSE-UHFFFAOYSA-N	No	2.3	153.043	0
445501	186452-09-5			C20H28N2O4	CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCC2=CN=CC=C2	OQAHHWOPVDDWHD-INIZCTEOSA-N	No	3.1	360.205	0
177230	Roxifiban			C21H29N5O6	CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)C2=CC=C(C=C2)C(=N)N)C(=O)OC	IRAXRQFCCSHQDX-WBVHZDCISA-N	No	1	447.212	0
100961179	DDABS			C18H40NO3S+	[H+].CCCCCCCCCCCC[N+](C)(C)CCCCS(=O)(=O)[O-]	UNIGAQKUMBZWBV-UHFFFAOYSA-O	Yes	NA	350.273	1
159321	Sulfonoglycolipid			C41H78O12S	CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC	RVUUQPKXGDTQPG-PINKXYAGSA-N	No	11.5	794.521	0
11984	2-METHYLBENZIMIDAZOLE			C8H8N2	CC1=NC2=CC=CC=C2N1	LDZYRENCLPUXAX-UHFFFAOYSA-N	No	2.2	132.069	0
11393311	HU-331			C21H28O3	CCCCCC1=CC(=O)C(=C(C1=O)O)C2C=C(CCC2C(=C)C)C	WDXXEUARVHTWQF-DLBZAZTESA-N	No	5.2	328.204	0
18407520	phenylindole dihydrochloride			C14H13Cl2N	C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2.Cl.Cl	VXWBEZBIQQJJCH-UHFFFAOYSA-N	Yes	NA	265.043	0
5089889	Procyanidin A1			C30H24O12	C1C(C(OC2=C3C4C(C(OC5=CC(=CC(=C45)O)O)(OC3=CC(=C21)O)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O	NSEWTSAADLNHNH-UHFFFAOYSA-N	No	2.4	576.127	0
71377319	650635-99-7			CaKMgNaO8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Na+].[Mg+2].[K+].[Ca+2]	OYORWQCJNIIIRT-UHFFFAOYSA-H	Yes	NA	315.808	0
9820874	UNII-F8CYO0R7I1			C20H24FN3O3	CCCNCCOC1=C(C=C(C=C1)NC(=O)C2=CNC3=C2C(=O)CCC3)F	YZHJISPIBWKWGY-UHFFFAOYSA-N	No	2.2	373.18	0
3048525	D 243			C18H22ClN5OS	CN1CCN(CC1)N(C)C(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	PKPHRVXLOJHYNF-UHFFFAOYSA-N	Yes	NA	391.123	0
6603820	DIHYDREXIDINE			C17H17NO2	C1CC2=CC(=C(C=C2C3C1NCC4=CC=CC=C34)O)O	BGOQGUHWXBGXJW-RHSMWYFYSA-N	No	2.5	267.126	0
11681934	oleyl glycerate			C21H40O4	CCCCCCCCC=CCCCCCCCCOC(=O)C(CO)O	JPJYKWFFJCWMPK-KTKRTIGZSA-N	No	6.7	356.293	0
3699	Incadronic acid	D08073		C8H19NO6P2	C1CCCC(CC1)NC(P(=O)(O)O)P(=O)(O)O	LWRDQHOZTAOILO-UHFFFAOYSA-N	No	-3.5	287.069	0
13011730	Methyl pyridazine-3-carboxylate			C6H6N2O2	COC(=O)C1=NN=CC=C1	ITMAHDJHOXDZEL-UHFFFAOYSA-N	No	-0.4	138.043	0
3219	emedastine	"C07785;D07890"	HMDB0015216	C17H26N4O	CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C	KBUZBQVCBVDWKX-UHFFFAOYSA-N	No	2.2	302.211	0
150191	Sodium tungstate dihydrate			H4Na2O6W	O.O.[O-][W](=O)(=O)[O-].[Na+].[Na+]	WPZFLQRLSGVIAA-UHFFFAOYSA-N	Yes	NA	329.931	0
122503	Cholesteryl carbonate			C55H90O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CCC8C(C)CCCC(C)C)C)C)C)C	JWXLCQHWBFHMOI-UHFFFAOYSA-N	No	18.5	798.689	0
129717170	methyl epicatechin			C16H16O6	CC1(C(CC2=C(C=C(C=C2O1)O)O)O)C3=CC(=C(C=C3)O)O	SDLVQAHOQNBBKC-AAFJCEBUSA-N	No	1.6	304.095	0
129860757	methyl epicatechin sulfate			C16H14O10S	CC1C2=C(C=C(C=C2OC3(C1(OS(=O)(=O)O3)O)C4=CC(=C(C=C4)O)O)O)O	SDSYUBKCWGEEEI-INRYKXEESA-N	No	0.8	398.031	0
59398593	Quaternary acid			C24H32NO6+	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)O	VZAJSNWFIOPTKS-OEPVSBQMSA-O	No	3.2	430.223	1
12088	4-FORMYLBENZOIC ACID			C8H6O3	C1=CC(=CC=C1C=O)C(=O)O	GOUHYARYYWKXHS-UHFFFAOYSA-N	No	1.8	150.032	0
153940	Buddlejasaponin IV			C48H78O18	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O	IRJDRINEGANBIK-ARKKLDSOSA-N	No	0.9	942.519	0
131769987	4-Hydroxyvoriconazole		HMDB0060894	C16H14F3N5O2	CC(C1=NC=NC=C1F)C(C2=C(C=C(C=C2)F)F)(C(N3C=NC=N3)O)O	ICGJRJXWKNVQMK-TXTOSPAFSA-N	No	1	365.11	0
129851360	3-(dihydroxyethyl)furo[3,4-b]quinoxaline-1-one			C12H10N2O4	C1=CC=C2C(=C1)N=C3C(OC(=O)C3=N2)CC(O)O	MSQQMIAUJDRYTD-UHFFFAOYSA-N	No	0.2	246.064	0
5708341	Aminoquinol			C26H31Cl2N3	CCN(CC)CCCC(C)NC1=CC(=NC2=C1C=CC(=C2)Cl)C=CC3=CC=CC=C3Cl	CMLVHSVFSYNMGM-WYMLVPIESA-N	No	7.7	455.19	0
188927	Ezlopitant	D04122		C31H38N2O	CC(C)C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3	XPNMCDYOYIKVGB-CONSDPRKSA-N	No	6.5	454.298	0
11217728	1H-Indole-2-ethanamine, 5-methoxy-			C11H14N2O	COC1=CC2=C(C=C1)NC(=C2)CCN	XWWMJXAFEKOGFK-UHFFFAOYSA-N	No	1.4	190.111	0
54378453	102788-23-8			C15H10O8	C1=CC(=C(C=C1C(=O)C2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	UYFQPTAFLCOYSM-UHFFFAOYSA-N	No	1.5	318.038	0
9853498	MK-0359			C31H29N3O5S2	CC1=NOC(=N1)C(=CC2=CC=CC(=C2)C3=C4C(=CC(=C3)C(C)(C)S(=O)(=O)C)C=CC=N4)C5=CC=C(C=C5)S(=O)(=O)C	YYGZHVJDHMMABU-OGLMXYFKSA-N	No	5.6	587.155	0
6278000	CPCCOEt			C13H13NO4	CCOC(=O)C12CC1C(=NO)C3=CC=CC=C3O2	FXCTZFMSAHZQTR-KAMYIIQDSA-N	No	1.9	247.084	0
9837350	SCHEMBL295804			C7H10FN3O4	C1=CN(C(=N1)[N+](=O)[O-])COC(CO)CF	APIKHHGQEBCQED-UHFFFAOYSA-N	No	-0.1	219.066	0
5271819	AC1NRS1H			C10H13N3O6	C1=CN(C(=O)C(=N1)C(=O)N)C2C(C(C(O2)CO)O)O	XVXWUBIIHFDOJO-KQYNXXCUSA-N	No	-2.2	271.08	0
9815538	ONO-1714			C7H12Cl2N2	CC1CC(=NC2C1C2Cl)N.Cl	IZIZKGZAEABSET-IEUZAGAGSA-N	Yes	NA	194.038	0
5353852	oxamflatin			C17H14N2O4S	C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C#CC=CC(=O)NO	QRPSQQUYPMFERG-LFYBBSHMSA-N	No	2.1	342.067	0
676392	Epigalantamine			C17H21NO3	CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O	ASUTZQLVASHGKV-IFIJOSMWSA-N	No	1.8	287.152	0
16760531	L-744,832 Dihydrochloride			C26H47Cl2N3O6S2	CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N.Cl.Cl	ICKVQWDEDGGWBC-DLEGUINGSA-N	Yes	NA	631.228	0
11743862	PSN-GK1			C20H23FN2O4S2	C1CC1S(=O)(=O)C2=CC=C(C=C2)C(CC3CCOCC3)C(=O)NC4=NC=C(S4)F	DBMFNEZMJWKKPU-QGZVFWFLSA-N	No	3.3	438.108	0
36207	MESORIDAZINE BESYLATE	D00795		C27H32N2O4S3	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C.C1=CC=C(C=C1)S(=O)(=O)O	CRJHBCPQHRVYBS-UHFFFAOYSA-N	Yes	NA	544.152	0
157049	Ertiprotafib	D04050		C31H27BrO3S	CC1=CC(=CC(=C1OC(CC2=CC=CC=C2)C(=O)O)C)C3=C4C(=C(SC4=C(C5=CC=CC=C53)Br)C)C	FONCZICQWCUXEB-RUZDIDTESA-N	No	9.2	558.086	0
10219674	L-Altropyranose	C21032		C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-VSOAQEOCSA-N	No	-2.6	180.063	0
170345	Etilevodopa	D04097		C11H15NO4	CCOC(=O)C(CC1=CC(=C(C=C1)O)O)N	NULMGOSOSZBEQL-QMMMGPOBSA-N	No	0.3	225.1	0
10718956	S-3304			C24H20N2O4S2	CC1=CC=C(C=C1)C#CC2=CC=C(S2)S(=O)(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O	YWCLDDLVLSQGSZ-JOCHJYFZSA-N	No	5	464.086	0
11970512	Galline			C5H5Ga	C1=CC=[Ga]C=C1	JVFMQNJSQVWUKH-UHFFFAOYSA-N	No	NA	133.965	0
14574843	didodecylmethylammonium bromide			C25H54BrN	CCCCCCCCCCCC[NH+](C)CCCCCCCCCCCC.[Br-]	PFCBRXGBIQWFED-UHFFFAOYSA-N	Yes	NA	447.344	0
108199	(1,2-Dihydroxyethyl)oxirane			C4H8O3	C1C(O1)C(CO)O	KRBIHOANUQUSRV-UHFFFAOYSA-N	No	-1.4	104.047	0
5317238	Ethyl caffeate			C11H12O4	CCOC(=O)C=CC1=CC(=C(C=C1)O)O	WDKYDMULARNCIS-GQCTYLIASA-N	No	2.6	208.074	0
8165	2-(2-ETHOXYETHOXY)ETHYL ACETATE			C8H16O4	CCOCCOCCOC(=O)C	FPZWZCWUIYYYBU-UHFFFAOYSA-N	No	0.2	176.105	0
6091659	AG 825			C19H15N3O3S2	COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)C=C(C#N)C(=O)N	KXDONFLNGBQLTN-WUXMJOGZSA-N	No	3.6	397.055	0
121895	N-1-(4-nitrophenyl)leucinamide			C12H17N3O3	CC(C)CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N	AXZJHDNQDSVIDR-UHFFFAOYSA-N	No	1.7	251.127	0
3180	dyclonine	"C07881;D07881"	HMDB0014783	C18H27NO2	CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2	BZEWSEKUUPWQDQ-UHFFFAOYSA-N	No	3.6	289.204	0
7266	2,4-DIAMINOPHENOL			C6H8N2O	C1=CC(=C(C=C1N)N)O	XIWMTQIUUWJNRP-UHFFFAOYSA-N	No	0.5	124.064	0
12539195	Benzoquinolinone			C13H9NO	C1=CC=C2C(=C1)C=CC3=C2NC(=O)C=C3	UIWLITBBFICQKW-UHFFFAOYSA-N	No	2.6	195.068	0
18157	Didodecylamine			C24H51N	CCCCCCCCCCCCNCCCCCCCCCCCC	MJCJUDJQDGGKOX-UHFFFAOYSA-N	No	11	353.402	0
6451129	Notoginsenoside A			C54H92O24	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C	NPZAABKZLIBPQV-FDUYOZAUSA-N	No	-1.4	1124.598	0
460516	Levovirin			C8H12N4O5	C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N	IWUCXVSUMQZMFG-RGDLXGNYSA-N	No	-1.8	244.081	0
69006	Citramide			C6H11N3O4	C(C(=O)N)C(CC(=O)N)(C(=O)N)O	MPQPXMRGNQJXGO-UHFFFAOYSA-N	No	-4	189.075	0
306108	Gly-Glu		HMDB0028840	C7H12N2O5	C(CC(=O)O)C(C(=O)O)NC(=O)CN	IEFJWDNGDZAYNZ-UHFFFAOYSA-N	No	-5	204.075	0
10229054	6-JOE			C23H14Cl2O9	COC1=C(C(=C2C(=C1)C3(C4=CC(=C(C(=C4O2)Cl)O)OC)C5=C(C=CC(=C5)C(=O)O)C(=O)O3)Cl)O	IDLISIVVYLGCKO-UHFFFAOYSA-N	No	4.1	504.001	0
3690297	115597-84-7			C14H16N2O6	C1=CC(=O)N(C1=O)CCOCCOCCN2C(=O)C=CC2=O	FERLGYOHRKHQJP-UHFFFAOYSA-N	No	-1.6	308.101	0
2936384	SF 11			C27H30N2O2S	CCOC1=CC=C(C=C1)NC(=S)N2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	PMEQBGAGFZDWQX-UHFFFAOYSA-N	No	5.1	446.203	0
149836	17alpha-Trenbolone			C18H22O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O	MEHHPFQKXOUFFV-XDNAFOTISA-N	No	1.9	270.162	0
9912639	CHF-4227			C30H33NO4	COC1=CC=C(C=C1)C2=C(C3=C(C=C(C=C3)O)OC2)CC4=CC=C(C=C4)OCCN5CCCCC5	ZUDXUNPSRMREOJ-UHFFFAOYSA-N	No	5.4	471.241	0
157767	UNII-RQG93YJA55			C12H5Br5	C1=CC(=C(C=C1Br)Br)C2=CC(=C(C=C2Br)Br)Br	IZODQJZFOBNYSJ-UHFFFAOYSA-N	No	7.1	547.627	0
139152	1-o-decylglycerol			C13H28O3	CCCCCCCCCCOCC(CO)O	SHQRLYGZJPBYGJ-UHFFFAOYSA-N	No	3.3	232.204	0
10253763	Z-VLL-CHO			C25H39N3O5	CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)OCC1=CC=CC=C1	YHUAFMGVVANYBT-FKBYEOEOSA-N	No	4.5	461.289	0
9975463	UNII-47Z7A2W953		HMDB0061000	C21H18ClFNO+	C1=CC(=CC=C1C2=CC=[N+](C=C2)CCCC(=O)C3=CC=C(C=C3)F)Cl	KAPIKUHBALFONG-UHFFFAOYSA-N	No	4.9	354.106	1
71773120	PACAP 1-27			C142H224N40O39S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC5=CNC=N5)N	RZGBUJXSKLDAFE-QYHUGZLJSA-N	No	-10.3	3146.653	0
3471142	2,5-Bis(4-Guanylphenyl)furan			C18H18N4O+2	C1=CC(=CC=C1C2=CC=C(O2)C3=CC=C(C=C3)C(=[NH2+])N)C(=[NH2+])N	ZJHZBDRZEZEDGB-UHFFFAOYSA-P	No	2.2	306.148	2
16047240	CHEMBL262362			C16H17N5O4	COCCOC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=C(C=C3)C=O	SHNIBVWXUOEWTA-UHFFFAOYSA-N	No	0.1	343.128	0
10837	4-PHENYLSEMICARBAZIDE		HMDB0062464	C7H9N3O	C1=CC=C(C=C1)NC(=O)NN	MOCKWYUCPREFCZ-UHFFFAOYSA-N	No	0.4	151.075	0
7364	Thiophene-2-carbaldehyde		HMDB0029717	C5H4OS	C1=CSC(=C1)C=O	CNUDBTRUORMMPA-UHFFFAOYSA-N	No	1	111.998	0
11249533	Cytidine, 2'-deoxy-2',2'-difluoro-N-(1-oxooctadecyl)-			C27H45F2N3O5	CCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)(F)F	VFWBLJXGULTVOF-NQHRYMMQSA-N	No	7.3	529.333	0
63062	Afimoxifene			C26H29NO2	CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	TXUZVZSFRXZGTL-UHFFFAOYSA-N	No	6.8	387.22	0
129715340	nitropravastatin			C23H35NO9	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(C(C(=O)O)[N+](=O)[O-])O)O)O	BAMHDLVTEMDBFY-UUCUOYHASA-N	No	1.7	469.231	0
129830566	s-(1,2,2-trichlorovinyl)-l-cysteine sulfoxide			C5H6Cl3NO3S	C(C(C(=O)O)N)S(=O)C(=C(Cl)Cl)Cl	ZZLCFAMVXRUXEV-KGMCVKBJSA-N	No	-1.7	264.913	0
188289	Columbin			C20H22O6	CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5	AALLCALQGXXWNA-DURQJQQASA-N	No	2.2	358.142	0
5486940	14-Methoxymetopon			C19H23NO4	CC12C(=O)CCC3(C14CCN(C3CC5=C4C(=C(C=C5)O)O2)C)OC	DENICFHULARDRG-WEZQJLTASA-N	No	1.5	329.163	0
9993055	EF-3			C8H9F3N4O3	C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCCC(F)(F)F	ZMQGRZRWRQFMAN-UHFFFAOYSA-N	No	0.8	266.063	0
11954189	Decylubiquinol	C15495		C19H32O4	CCCCCCCCCCC1=C(C(=C(C(=C1O)OC)OC)O)C	FZPHMACGWIAGFA-UHFFFAOYSA-N	No	6.4	324.23	0
6449876	Terbogrel	D06077		C23H27N5O2	CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)C(=CCCCC(=O)O)C2=CN=CC=C2	XUTLOCQNGLJNSA-RGVLZGJSSA-N	No	4.2	405.216	0
105044	15958-92-6			C44H61N11O10	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)O	VCEHWDBVPZFHAG-POFDKVPJSA-N	No	-3.3	903.46	0
2519	caffeine	"C07481;D00528"	HMDB0001847	C8H10N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2C)C	RYYVLZVUVIJVGH-UHFFFAOYSA-N	No	-0.1	194.08	0
8892	HEXANOIC ACID	C01585	"HMDB0000535;HMDB0061883"	C6H12O2	CCCCCC(=O)O	FUZZWVXGSFPDMH-UHFFFAOYSA-N	No	1.9	116.084	0
3083879	Pyrocatechol sulfate		HMDB0059724	C6H6O5S	C1=CC=C(C(=C1)O)OS(=O)(=O)O	MZPWKJZDOCIALD-UHFFFAOYSA-N	No	0.4	189.994	0
221493	cholic acid	"C00695;D10699"	"HMDB0000505;HMDB0000619"	C24H40O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	BHQCQFFYRZLCQQ-OELDTZBJSA-N	No	3.6	408.288	0
5754	hydrocortisone	"C00735;D00088"	HMDB0000063	C21H30O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	JYGXADMDTFJGBT-VWUMJDOOSA-N	No	1.6	362.209	0
222786	cortisone	"C00762;D07749"	HMDB0002802	C21H28O5	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C	MFYSYFVPBJMHGN-ZPOLXVRWSA-N	No	1.5	360.194	0
7074739	2873-36-1			C11H18N2O2	CC(C)CC1C(=O)N2CCCC2C(=O)N1	SZJNCZMRZAUNQT-IUCAKERBSA-N	No	1.1	210.137	0
725	Actinine		HMDB0006831	C7H15NO2	C[N+](C)(C)CCCC(=O)[O-]	JHPNVNIEXXLNTR-UHFFFAOYSA-N	No	0.8	145.11	0
184679	Desmethylnaproxen-6-O-sulfate			C13H12O6S	CC(C1=CC2=C(C=C1)C=C(C=C2)OS(=O)(=O)O)C(=O)O	BNKMSCMOWGCUOF-QMMMGPOBSA-N	No	2.4	296.035	0
5282799	dihomolinoleic acid		HMDB0061864	C18H32O2	CCCCCC=CC=CCCCCCCCCC(=O)O	GKJZMAHZJGSBKD-JPDBVBESSA-N	No	7.1	280.24	0
673	N,N-dimethylglycine	C01026	HMDB0000092	C4H9NO2	CN(C)CC(=O)O	FFDGPVCHZBVARC-UHFFFAOYSA-N	No	-2.9	103.063	0
9929317	epiandrosterone sulfate		HMDB0062657	C19H30O5S	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O	ZMITXKRGXGRMKS-LUJOEAJASA-N	No	3.3	370.181	0
5351619	ERGOTHIONEINE		HMDB0003045	C9H15N3O2S	C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-]	SSISHJJTAXXQAX-ZETCQYMHSA-N	No	0.3	229.088	0
94176	D-Erythrose			C4H8O4	C(C(C(C=O)O)O)O	YTBSYETUWUMLBZ-IUYQGCFVSA-N	No	-2.2	120.042	0
133098	Gamma-CEHC		HMDB0001931	C15H20O4	CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O	VMJQLPNCUPGMNQ-UHFFFAOYSA-N	No	2.8	264.136	0
440103	5875-41-2		HMDB0006248	C8H14N2O5	CC(C(=O)O)NC(=O)CCC(C(=O)O)N	WQXXXVRAFAKQJM-WHFBIAKZSA-N	No	-3.8	218.09	0
92865	1116-22-9	C05282	HMDB0011737	C10H16N2O7	C(CC(=O)NC(CCC(=O)O)C(=O)O)C(C(=O)O)N	OWQDWQKWSLFFFR-WDSKDSINSA-N	No	-4.3	276.096	0
150914	gamma-Glutamylglutamine	C05283	HMDB0011738	C10H17N3O6	C(CC(=O)NC(CCC(=O)N)C(=O)O)C(C(=O)O)N	JBFYFLXEJFQWMU-WDSKDSINSA-N	No	-4.9	275.112	0
22885096	gamma-Glu-Ile		HMDB0011170	C11H20N2O5	CCC(C)C(C(=O)O)NC(=O)CCC(C(=O)O)N	SNCKGJWJABDZHI-ZKWXMUAHSA-N	No	-3.5	260.137	0
151023	gamma-Glu-leu		HMDB0011171	C11H20N2O5	CC(C)CC(C(=O)O)NC(=O)CCC(C(=O)O)N	MYFMARDICOWMQP-YUMQZZPRSA-N	No	-2.4	260.137	0
7009567	H-Glu(Met-OH)-OH		HMDB0034367	C10H18N2O5S	CSCCC(C(=O)O)NC(=O)CCC(C(=O)O)N	RQNSKRXMANOPQY-BQBZGAKWSA-N	No	-3.1	278.094	0
111299	H-gamma-glu-phe-oh		HMDB0000594	C14H18N2O5	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N	XHHOHZPNYFQJKL-QWRGUYRKSA-N	No	-3	294.122	0
53861142	gamma-glutamylthreonine		HMDB0029159	C9H16N2O6	CC(C(C(=O)O)NC(=O)CCC(C(=O)O)N)O	GWNXFCYUJXASDX-ZDLURKLDSA-N	No	-4.4	248.101	0
94340	gamma-Glutamyltyrosine		HMDB0011741	C14H18N2O6	C1=CC(=CC=C1CC(C(=O)O)NC(=O)CCC(C(=O)O)N)O	VVLXCWVSSLFQDS-QWRGUYRKSA-N	No	-3.8	310.116	0
7015683	gamma-glutamylvaline		HMDB0011172	C10H18N2O5	CC(C)C(C(=O)O)NC(=O)CCC(C(=O)O)N	AQAKHZVPOOGUCK-XPUUQOCRSA-N	No	-2.8	246.122	0
94715	Glucuronic Acid	C00191		C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-AQKNRBDQSA-N	No	-2.3	194.043	0
71317118	Glutarylcarnitine			C12H21NO6	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC(=O)O	NXJAXUYOQLTISD-SECBINFHSA-N	No	0.2	275.137	0
2526	beta-Glycerophosphoric acid	C02979	HMDB0002520	C3H9O6P	C(C(CO)OP(=O)(O)O)O	DHCLVCXQIBBOPH-UHFFFAOYSA-N	No	-2.9	172.014	0
12544	GLYCOCHENODEOXYCHOLIC ACID	C05466		C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-GYPHWSFCSA-N	No	4.3	449.314	0
10140	Glycocholic acid	C01921		C26H43NO6	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	RFDAIACWWDREDC-FRVQLJSFSA-N	No	2.9	465.309	0
3035026	glycodeoxycholic acid	C05464		C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	WVULKSPCQVQLCU-BUXLTGKBSA-N	No	4.3	449.314	0
72222	Sulfolithocholylglycine			C26H43NO7S	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C	FHXBAFXQVZOILS-OETIFKLTSA-N	No	5.2	513.276	0
92953	Glycyl-L-phenylalanine			C11H14N2O3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN	JBCLFWXMTIKCCB-VIFPVBQESA-N	No	-2.7	222.1	0
97417	Glycylvaline		HMDB0028854	C7H14N2O3	CC(C)C(C(=O)O)NC(=O)CN	STKYPAFSDFAEPH-UHFFFAOYSA-N	No	-2.7	174.1	0
7058076	hexadecanedioate			C16H28O4-2	C(CCCCCCCC(=O)[O-])CCCCCCC(=O)[O-]	QQHJDPROMQRDLA-UHFFFAOYSA-L	No	6.7	284.199	-2
3082078	6920-35-0			C13H26ClNO4	CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]	DTHGTKVOSRYXOK-UHFFFAOYSA-N	Yes	NA	295.155	0
57357187	HYDROXYISOVALEROYL CARNITINE		HMDB0062555	C12H23NO5	CC(C)CC(=O)OC(CC(=O)[O-])(C[N+](C)(C)C)O	DHRNMNHPSWBJEN-UHFFFAOYSA-N	No	0.9	261.158	0
802	indole-3-acetic acid	C00954	HMDB0000197	C10H9NO2	C1=CC=C2C(=C1)C(=CN2)CC(=O)O	SEOVTRFCIGRIMH-UHFFFAOYSA-N	No	1.4	175.063	0
92904	Indole-3-lactic acid	C02043	HMDB0000671	C11H11NO3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O	XGILAAMKEQUXLS-UHFFFAOYSA-N	No	1.5	205.074	0
3292996	3-(1H-indol-3-yl)propanoate			C11H10NO2-	C1=CC=C2C(=C1)C(=CN2)CCC(=O)[O-]	GOLXRNDWAUTYKT-UHFFFAOYSA-M	No	2.4	188.071	-1
168380	isobutyrylcarnitine		HMDB0062556	C11H22NO4+	CC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C	LRCNOZRCYBNMEP-SECBINFHSA-O	No	0.8	232.155	1
10430	ISOVALERIC ACID	C08262	HMDB0000718	C5H10O2	CC(C)CC(=O)O	GWYFCOCPABKNJV-UHFFFAOYSA-N	No	1.2	102.068	0
169235	isovaleryl-l-carnitine	C20826		C12H23NO4	CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	IGQBPDJNUXPEMT-SNVBAGLBSA-N	No	1.6	245.163	0
846	kynurenine	C01718		C10H12N2O3	C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N	YGPSJZOEDVAXAB-UHFFFAOYSA-N	No	-2.2	208.085	0
65728	Lathosterol	C01189	HMDB0001170	C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C	IZVFFXVYBHFIHY-SKCNUYALSA-N	No	8.3	386.355	0
94244	Leucyl-leucine	C11332	HMDB0028933	C12H24N2O3	CC(C)CC(C(=O)NC(CC(C)C)C(=O)O)N	LCPYQJIKPJDLLB-UHFFFAOYSA-N	No	-1.5	244.179	0
5280492	LEUKOTRIENE B4	C02165		C20H32O4	CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	VNYSSYRCGWBHLG-AMOLWHMGSA-N	No	4.1	336.23	0
6251	D-mannitol	"C00392;D00062"	HMDB0000765	C6H14O6	C(C(C(C(C(CO)O)O)O)O)O	FBPFZTCFMRRESA-KVTDHHQDSA-N	No	-3.1	182.079	0
4064	meprobamate	D00376	HMDB0014515	C9H18N2O4	CCCC(C)(COC(=O)N)COC(=O)N	NPPQSCRMBWNHMW-UHFFFAOYSA-N	No	0.7	218.127	0
8181	METHYL PALMITATE	C16995	HMDB0061859	C17H34O2	CCCCCCCCCCCCCCCC(=O)OC	FLIACVVOZYBSBS-UHFFFAOYSA-N	No	7.9	270.256	0
13130	Methyl dihydrogen phosphate		HMDB0061711	CH5O4P	COP(=O)(O)O	CAAULPUQFIIOTL-UHFFFAOYSA-N	No	-1.6	111.993	0
21863	N-(2-Furoyl)glycine		HMDB0000439	C7H7NO4	C1=COC(=C1)C(=O)NCC(=O)O	KSPQDMRTZZYQLM-UHFFFAOYSA-N	No	-0.1	169.038	0
27476	1-Methyladenosine	C02494	HMDB0003331	C11H15N5O4	CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O	GFYLSDSUCHVORB-IOSLPCCCSA-N	No	-1	281.112	0
135501639	N,N-Dimethylguanosine		HMDB0004824	C12H17N5O5	CN(C)C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	RSPURTUNRHNVGF-IOSLPCCCSA-N	No	-1.3	311.123	0
107461	N4-Acetylcytidine		HMDB0005923	C11H15N3O6	CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O	NIDVTARKFBZMOT-PEBGCTIMSA-N	No	-1.4	285.096	0
92832	692-04-6	C02727	HMDB0000206	C8H16N2O3	CC(=O)NCCCCC(C(=O)O)N	DTERQYGMUDWYAZ-ZETCQYMHSA-N	No	-2.8	188.116	0
161466	t(6)a			C15H20N6O8	CC(C(C(=O)O)NC(=O)NC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)O	UNUYMBPXEFMLNW-DWVDDHQFSA-N	No	-2.6	412.134	0
7345	N-Acetyl-DL-alanine			C5H9NO3	CC(C(=O)O)NC(=O)C	KTHDTJVBEPMMGL-UHFFFAOYSA-N	No	-0.9	131.058	0
10972	N-ACETYLGLYCINE		HMDB0000532	C4H7NO3	CC(=O)NCC(=O)O	OKJIRPAQVSHGFK-UHFFFAOYSA-N	No	-1.2	117.043	0
439232	N-acetylornithine	C00437	HMDB0003357	C7H14N2O3	CC(=O)NC(CCCN)C(=O)O	JRLGPAXAGHMNOL-LURJTMIESA-N	No	-4.8	174.1	0
65249	N-Acetyl-L-serine		HMDB0002931	C5H9NO4	CC(=O)NC(CO)C(=O)O	JJIHLJJYMXLCOY-BYPYZUCNSA-N	No	-1.2	147.053	0
5354342	Butyl oleate		HMDB0062659	C22H42O2	CCCCCCCCC=CCCCCCCCC(=O)OCCCC	WIBFFTLQMKKBLZ-SEYXRHQNSA-N	No	8.8	338.318	0
643474	N-Methyl-L-proline		HMDB0094696	C6H11NO2	CN1CCCC1C(=O)O	CWLQUGTUXBXTLF-YFKPBYRVSA-N	No	-1.9	129.079	0
70095	Octadecanedioic acid		HMDB0000782	C18H34O4	C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O	BNJOQKFENDDGSC-UHFFFAOYSA-N	No	6.4	314.246	0
123701	O-octanoylcarnitine			C15H29NO4	CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	CXTATJFJDMJMIY-UHFFFAOYSA-N	No	3.4	287.21	0
6441392	Oleoylcarnitine			C25H47NO4	CCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	IPOLTUVFXFHAHI-SEYXRHQNSA-N	No	7.9	425.351	0
9939941	N-Palmitoylsphingomyelin		HMDB0061712	C39H79N2O6P	CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O	RWKUXQNLWDTSLO-GWQJGLRPSA-N	No	12.3	702.568	0
4687	paraxanthine	C13747	HMDB0001860	C7H8N4O2	CN1C=NC2=C1C(=O)N(C(=O)N2)C	QUNWUDVFRNGTCO-UHFFFAOYSA-N	No	-0.2	180.065	0
4022661	p-acetamidophenylglucuronide			C14H17NO8	CC(=O)NC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O	IPROLSVTVHAQLE-UHFFFAOYSA-N	No	-0.8	327.095	0
4615423	p-Cresol sulfate		"HMDB0011635;HMDB0059933"	C7H8O4S	CC1=CC=C(C=C1)OS(=O)(=O)O	WGNAKZGUSRVWRH-UHFFFAOYSA-N	No	1.3	188.014	0
74426	Phenylsulfate	"C00850;C02180"	HMDB0060015	C6H6O4S	C1=CC=C(C=C1)OS(=O)(=O)O	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	No	0.8	173.999	0
999	PHENYLACETIC ACID	C07086	HMDB0000209	C8H8O2	C1=CC=C(C=C1)CC(=O)O	WLJVXDMOQOGPHL-UHFFFAOYSA-N	No	1.4	136.052	0
92258	Phenylacetylglutamine	C04148	HMDB0006344	C13H16N2O4	C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O	JFLIEFSWGNOPJJ-JTQLQIEISA-N	No	0	264.111	0
638024	piperine	C03882	HMDB0029377	C17H19NO3	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	MXXWOMGUGJBKIW-YPCIICBESA-N	No	3.5	285.136	0
3952518	18684-24-7		HMDB0029018	C10H16N2O4	C1CC(NC1)C(=O)N2CC(CC2C(=O)O)O	ONPXCLZMBSJLSP-UHFFFAOYSA-N	No	-3.3	228.111	0
1050	pyridoxal	C00250	HMDB0001545	C8H9NO3	CC1=NC=C(C(=C1O)C=O)CO	RADKZDMFGJYCBB-UHFFFAOYSA-N	No	0	167.058	0
134508	3-aminopiperidine-2,6-dione		HMDB0062558	C5H8N2O2	C1CC(=O)NC(=O)C1N	NPWMTBZSRRLQNJ-UHFFFAOYSA-N	No	-1.5	128.059	0
152981	Pyroglutamylglycine			C7H10N2O4	C1CC(=O)NC1C(=O)NCC(=O)O	HLPLTUJPJMFPMP-BYPYZUCNSA-N	No	-1.4	186.064	0
152416	Pyroglutamylvaline		HMDB0094651	C10H16N2O4	CC(C)C(C(=O)O)NC(=O)C1CCC(=O)N1	DTSWLLBBGHRXQH-XPUUQOCRSA-N	No	-0.1	228.111	0
107735	pyruvate			C3H3O3-	CC(=O)C(=O)[O-]	LCTONWCANYUPML-UHFFFAOYSA-M	No	-0.6	87.008	-1
6508	quinic acid	C00296		C7H12O6	C1C(C(C(CC1(C(=O)O)O)O)O)O	AAWZDTNXLSGCEK-LNVDRNJUSA-N	No	-2.4	192.063	0
493570	riboflavin	"C00255;D00050"	HMDB0000244	C17H20N4O6	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O	AUNGANRZJHBGPY-SCRDCRAPSA-N	No	-1.5	376.138	0
5143	saccharin	"C12283;D01085"	HMDB0029723	C7H5NO3S	C1=CC=C2C(=C1)C(=O)NS2(=O)=O	CVHZOJJKTDOEJC-UHFFFAOYSA-N	No	0.9	182.999	0
5780	D-Sorbitol	"C00794;D00096"	HMDB0000247	C6H14O6	C(C(C(C(C(CO)O)O)O)O)O	FBPFZTCFMRRESA-JGWLITMVSA-N	No	-3.1	182.079	0
115244	stachydrine	C10172	HMDB0004827	C7H13NO2	C[N+]1(CCCC1C(=O)[O-])C	CMUNUTVVOOHQPW-LURJTMIESA-N	No	1	143.095	0
25245840	stearidonate			C18H27O2-	CCC=CCC=CCC=CCC=CCCCCC(=O)[O-]	JIWBIWFOSCKQMA-LTKCOYKYSA-M	No	5.9	275.201	-1
6453725	2,3-Sppc		HMDB0062559	C41H83N2O6P	CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O	LKQLRGMMMAHREN-YJFXYUILSA-N	No	13.4	730.599	0
3006797	stearoylcarnitine			C25H50NO4+	CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	FNPHNLNTJNMAEE-HSZRJFAPSA-O	No	8.1	428.374	1
71464481	O-succinylcarnitine			C11H19NO6	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)O	HAEVNYBCYZZDFL-UHFFFAOYSA-N	No	-0.2	261.121	0
387316	TAUROCHENODEOXYCHOLIC ACID	C05465	HMDB0000951	C26H45NO6S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	BHTRKEVKTKCXOH-BJLOMENOSA-N	No	3.6	499.297	0
6675	TAUROCHOLIC ACID		HMDB0000036	C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	WBWWGRHZICKQGZ-HZAMXZRMSA-N	No	2.2	515.292	0
7057923	tetradecanedioate			C14H24O4-2	C(CCCCCCC(=O)[O-])CCCCCC(=O)[O-]	HQHCYKULIHKCEB-UHFFFAOYSA-L	No	5.6	256.167	-2
5429	theobromine	C07480	HMDB0002825	C7H8N4O2	CN1C=NC2=C1C(=O)NC(=O)N2C	YAPQBXQYLJRXSA-UHFFFAOYSA-N	No	-0.8	180.065	0
2153	theophylline	"C07130;D00371"	HMDB0001889	C7H8N4O2	CN1C2=C(C(=O)N(C1=O)C)NC=N2	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	No	0	180.065	0
169019	D-Threitol	C16884	"HMDB0002994;HMDB0004136;HMDB0094689"	C4H10O4	C(C(C(CO)O)O)O	UNXHWFMMPAWVPI-QWWZWVQMSA-N	No	-2.3	122.058	0
7010580	H-Thr-Phe-OH			C13H18N2O4	CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N)O	IQHUITKNHOKGFC-MIMYLULJSA-N	No	-3.1	266.127	0
12456386	thymol sulfate		HMDB0062720	C10H14O4S	CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)O	NODSEPOUFZPJEQ-UHFFFAOYSA-N	No	2.8	230.061	0
442106	Hypaphorine	C09213	HMDB0061115	C14H18N2O2	C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-]	AOHCBEAZXHZMOR-ZDUSSCGKSA-N	No	2.9	246.137	0
15816	UNDECANEDIOIC ACID		HMDB0000888	C11H20O4	C(CCCCC(=O)O)CCCCC(=O)O	LWBHHRRTOZQPDM-UHFFFAOYSA-N	No	2.7	216.136	0
69475	Phenylpropiolic acid		HMDB0002359	C9H6O2	C1=CC=C(C=C1)C#CC(=O)O	XNERWVPQCYSMLC-UHFFFAOYSA-N	No	2	146.037	0
92753	propionyl-CoA	"C00100;C02843"		C24H40N7O17P3S	CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	QAQREVBBADEHPA-IEXPHMLFSA-N	No	-5.1	823.141	0
440041	Ribose-5-S-homocysteine			C9H17NO6S	C(CSCC1C(C(C(O1)O)O)O)C(C(=O)O)N	IQFWYNFDWRYSRA-OEQWSMLSSA-N	No	-4.4	267.078	0
15983959	(2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl diphosphate			C15H25O7P2-3	CC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C)C)C	VWFJDQUYCIWHTN-YFVJMOTDSA-K	No	2.3	379.108	-3
121988	D-glucosamine-6-phosphate			C6H14NO8P	C(C(C(C(C(C=O)N)O)O)O)OP(=O)(O)O	AEJSSXDYDSUOOZ-SLPGGIOYSA-N	No	-7.1	259.046	0
644065	3-hydroxybutyryl-CoA	C05116		C25H42N7O18P3S	CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)O	QHHKKMYHDBRONY-RMNRSTNRSA-N	No	-5.9	853.152	0
92117	DL-Homocysteic acid			C4H9NO5S	C(CS(=O)(=O)O)C(C(=O)O)N	VBOQYPQEPHKASR-UHFFFAOYSA-N	No	-3.6	183.02	0
34469	Prodiamine	C18884		C13H17F3N4O4	CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]	RSVPPPHXAASNOL-UHFFFAOYSA-N	No	4.2	350.12	0
36294	tobramycin	"C00397;D00063"	HMDB0014822	C18H37N5O9	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N	NLVFBUXFDBBNBW-PBSUHMDJSA-N	No	-6.2	467.259	0
165580	paromomycin	"C00832;D07467"	HMDB0015490	C23H45N5O14	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	UOZODPSAJZTQNH-LSWIJEOBSA-N	No	-8.7	615.296	0
3365	fluconazole	"C07002;D00322"	HMDB0014342	C13H12F2N6O	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	RFHAOTPXVQNOHP-UHFFFAOYSA-N	No	0.4	306.104	0
6604200	nitrofurantoin	"C07268;D00439"		C8H6N4O5	C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]	NXFQHRVNIOXGAQ-YCRREMRBSA-N	No	-0.5	238.034	0
2764	ciprofloxacin	"C05349;D00186"	HMDB0014677	C17H18FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	MYSWGUAQZAJSOK-UHFFFAOYSA-N	No	-1.1	331.133	0
71188	Enrofloxacin	D02473	HMDB0029861	C19H22FN3O3	CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F	SPFYMRJSYKOXGV-UHFFFAOYSA-N	No	-0.2	359.165	0
11094963	3-Fluoro-2-hydroxyquinoline			C9H6FNO	C1=CC=C2C(=C1)C=C(C(=O)N2)F	FRFSUUWVTVDAJG-UHFFFAOYSA-N	No	1.6	163.043	0
152946	moxifloxacin	D08237	HMDB0014363	C21H24FN3O4	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	FABPRXSRWADJSP-MEDUHNTESA-N	No	0.6	401.175	0
2786	clindamycin			C18H33ClN2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	KDLRVYVGXIQJDK-UHFFFAOYSA-N	No	2.2	424.18	0
441204	Clindamycin hydrochloride			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-GQYOKNPUSA-N	Yes	NA	460.157	0
447043	azithromycin		HMDB0014352	C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-BICOPXKESA-N	No	4	748.509	0
12560	erythromycin	"C01912;D00140"		C37H67NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	ULGZDMOVFRHVEP-RWJQBGPGSA-N	No	2.7	733.461	0
84029	clarithromycin	"C06912;D00276"	HMDB0015342	C38H69NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O	AGOYDEPGAOXOCK-KCBOHYOISA-N	No	3.2	747.477	0
443953	erythromycin ethylsuccinate	"C12796;D01361"		C43H75NO16	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O	NSYZCCDSJNWWJL-YXOIYICCSA-N	No	3.4	861.509	0
4173	metronidazole	"C07203;D00409"	HMDB0015052	C6H9N3O3	CC1=NC=C(N1CCO)[N+](=O)[O-]	VAOCPAMSLUNLGC-UHFFFAOYSA-N	No	0	171.064	0
5479	tinidazole	D01426	HMDB0015047	C8H13N3O4S	CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C	HJLSLZFTEKNLFI-UHFFFAOYSA-N	No	-0.4	247.063	0
52918384	Lanopepden	D10712		C22H34FN7O4	CC1=NC(=C(C(=N1)NNC(=O)C(CC2CCCC2)CN(C=O)O)F)N3CCN4CCOCC4C3	SWHNZGMQMGFQGW-MSOLQXFVSA-N	No	2	479.266	0
1972	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-UHFFFAOYSA-N	No	0	923.488	0
5311054	colistin		HMDB0014941	C52H98N16O13	CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O	YKQOSKADJPQZHB-QNPLFGSASA-N	No	-3.3	1154.75	0
149096	LEVOFLOXACIN	"C07660;D08120"	HMDB0001929	C18H20FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	GSDSWSVVBLHKDQ-JTQLQIEISA-N	No	-0.4	361.144	0
71905	Olaquindox	D08292		C12H13N3O4	CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)NCCO	TURHTASYUMWZCC-UHFFFAOYSA-N	No	-0.2	263.091	0
72111	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-IIBMFGDOSA-N	No	6.9	785.352	0
54671203	doxycycline	"C06973;D07876"	HMDB0014399	C22H24N2O8	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	SGKRLCUYIXIAHR-AKNGSSGZSA-N	No	-0.7	444.153	0
33613	amoxicillin	"C06827;D07452"	HMDB0015193	C16H19N3O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C	LSQZJLSUYDQPKJ-NJBDSQKTSA-N	No	-2	365.105	0
5280980	CLAVULANIC ACID	"C06662;D07711"	HMDB0014904	C8H9NO5	C1C2N(C1=O)C(C(=CCO)O2)C(=O)O	HZZVJAQRINQKSD-PBFISZAISA-N	No	-1.2	199.048	0
5479530	ceftriaxone	"C06683;D07659"	HMDB0015343	C18H18N8O7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	VAAUVRVFOQPIGI-SPQHTLEESA-N	No	-1.3	554.046	0
47965	cefadroxil	"C06878;D00257"	HMDB0015271	C16H17N3O5S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	BOEGTKLJZSQCCD-UEKVPHQBSA-N	No	-2.1	363.089	0
38103	cephradine	"C06897;D00264"	HMDB0015428	C16H19N3O4S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O	RDLPVSKMFDYCOR-UEKVPHQBSA-N	No	0.4	349.11	0
21319	Flucloxacillin	"C11748;D04196"	HMDB0014446	C19H17ClFN3O5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	UIOFUWFRIANQPC-JKIFEVAISA-N	No	2.6	453.056	0
23669315	Tazocin			C33H38N9NaO12S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3.[Na+]	TUPFOYXHAYOHIB-BBYWQAFTSA-M	Yes	NA	839.198	0
65894	faropenem		HMDB0041892	C12H15NO5S	CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)O)O	HGGAKXAHAYOLDJ-FHZUQPTBSA-N	No	0.3	285.067	0
6398970	cefdinir			C14H13N5O5S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	RTXOFQZKPXMALH-PRHODGIISA-N	No	0	395.036	0
441130	meropenem	D08185	HMDB0014898	C17H25N3O5S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O	DMJNNHOOLUXYBV-PQTSNVLCSA-N	No	-2.4	383.151	0
27447	cephalexin	"C06895;D00263"	HMDB0014707	C16H17N3O4S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O	ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	No	0.6	347.094	0
5281006	cefprozil	"C06888;D07651"	HMDB0015281	C18H19N3O5S	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	WDLWHQDACQUCJR-ZAMMOSSLSA-N	No	-1.4	389.105	0
25058126	CEPHALOSPORIN			C15H21N3O7S	C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCCCC(C(=O)O)N	JGKXEMYIHDYWCZ-JFUSQASVSA-N	No	-3.1	387.11	0
6249	ampicillin	"C06574;D00204"	HMDB0014559	C16H19N3O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C	AVKUERGKIZMTKX-NJBDSQKTSA-N	No	-1.1	349.11	0
4075	5-Aminosalicylic acid	"C07138;D00377"	HMDB0014389	C7H7NO3	C1=CC(=C(C=C1N)C(=O)O)O	KBOPZPXVLCULAV-UHFFFAOYSA-N	No	1.3	153.043	0
46700778	Surotomycin	D10380		C77H101N17O26	CCCCCC1=CC=C(C=C1)C(=CC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC4C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C5=CC=CC=C5N)C)C	DYNMYYRPPFVAKR-CWXHRMTKSA-N	No	-4	1679.71	0
3467	gentamicin	D08013	HMDB0014936	C21H43N5O7	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC	CEAZRRDELHUEMR-UHFFFAOYSA-N	No	-4.1	477.316	0
19649	streptomycin	"C00413;D08531"	HMDB0015214	C21H39N7O12	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O	UCSJYZPVAKXKNQ-HZYVHMACSA-N	No	-8	581.266	0
36921	TICARCILLIN	"C07139;D08593"	HMDB0015545	C15H16N2O6S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C	OHKOGUYZJXTSFX-KZFFXBSXSA-N	No	0.8	384.045	0
54686904	Tigecycline	"C12012;D01079"	HMDB0014700	C29H39N5O8	CC(C)(C)NCC(=O)NC1=C(C2=C(CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	SOVUOXKZCCAWOJ-HJYUBDRYSA-N	No	1.1	585.28	0
699591	5-(4-fluorophenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole			C14H8FN3O3	C1=CC(=CC(=C1)[N+](=O)[O-])C2=NOC(=N2)C3=CC=C(C=C3)F	PHSKMUVSVYQIRN-UHFFFAOYSA-N	No	3.4	285.055	0
56842237	Lincosamides			C36H67ClN4O11S2	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	MMYMXHAXTQPVRO-DGXIQQDPSA-N	Yes	NA	830.394	0
12314962	Rifamycins			C37H45NO12	CC1C=CC=C(C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	BTVYFIMKUHNOBZ-GVVGRVLHSA-N	No	4.1	695.294	0
9047	SULFALENE	"C12616;D01216"	HMDB0014802	C11H12N4O3S	COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)N	KXRZBTAEDBELFD-UHFFFAOYSA-N	No	0.7	280.063	0
6344	DICHLOROMETHANE	"C02271;D02330"	HMDB0031548	CH2Cl2	C(Cl)Cl	YMWUJEATGCHHMB-UHFFFAOYSA-N	No	1.5	83.953	0
906	sialic acid			C11H19NO9	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O	SQVRNKJHWKZAKO-UHFFFAOYSA-N	No	-3.5	309.106	0
16212950	Endothelin-1			C109H159N25O32S5	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N	ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N	No	-3.7	2491.022	0
2536	Camostat	D07606		C20H22N4O5	CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N	XASIMHXSUQUHLV-UHFFFAOYSA-N	No	1.1	398.159	0
16129670	CHOLECYSTOKININ			C166H261N51O52S4	CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(C1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC5=CNC=N5)NC(=O)C(CO)NC(=O)C6CCCN6C(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C7CCCN7C(=O)C(C)NC(=O)C(CCCCN)N	QFLBZJPOIZFFJQ-UHFFFAOYSA-N	No	-19.7	3929.826	0
16129681	SOMATOSTATIN			C76H104N18O19S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O	NHXLMOGPVYXJNR-UHFFFAOYSA-N	No	-3.1	1636.717	0
383414	Octreotide	"C07306;D00442"		C49H66N10O10S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	DEQANNDTNATYII-UHFFFAOYSA-N	No	1	1018.44	0
39186	diltiazem	"C06958;D07845"	HMDB0014487	C22H26N2O4S	CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC	HSUGRBWQSSZJOP-RTWAWAEBSA-N	No	3.1	414.161	0
5234	sodium chloride	"C13563;D02056"		ClNa	[Na+].[Cl-]	FAPWRFPIFSIZLT-UHFFFAOYSA-M	Yes	NA	57.959	0
439302	OXYTOCIN	"C00746;D00089"		C43H66N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	XNOPRXBHLZRZKH-DSZYJQQASA-N	No	-2.6	1006.436	0
16133225	ANGIOTENSINOGEN			C85H123N21O20	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N	XJFQCYIFOWHHFN-UHFFFAOYSA-N	No	0.8	1757.925	0
10964	Malondialdehyde	C19440	HMDB0006112	C3H4O2	C(C=O)C=O	WSMYVTOQOOLQHP-UHFFFAOYSA-N	No	-0.6	72.021	0
2723628	2-THIOBARBITURIC ACID			C4H4N2O2S	C1C(=O)NC(=S)NC1=O	RVBUGGBMJDPOST-UHFFFAOYSA-N	No	-0.9	143.999	0
31404	2,6-Di-tert-butyl-4-methylphenol	"D02413;C14693"	HMDB0033826	C15H24O	CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C	NLZUEZXRPGMBCV-UHFFFAOYSA-N	No	5.3	220.183	0
44093	captopril	"C06867;D00251"	HMDB0015328	C9H15NO3S	CC(CS)C(=O)N1CCCC1C(=O)O	FAKRSMQSSFJEIM-RQJHMYQMSA-N	No	0.3	217.077	0
71992	alacepril	D01900		C20H26N2O5S	CC(CSC(=O)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)O	FHHHOYXPRDYHEZ-COXVUDFISA-N	No	2.1	406.156	0
71364	Icatibant		HMDB0015624	C59H89N19O13S	C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	QURWXBZNHXJZBE-MCDGZUPGSA-N	No	-6.4	1303.661	0
2540	Candesartan cilexetil	"C07709;D00626"		C33H34N6O6	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6	GHOSNRCGJFBJIB-UHFFFAOYSA-N	No	7	610.254	0
172198	ANGIOTENSIN II	"C02135;D02014"	HMDB0001035	C50H71N13O12	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	CZGUSIXMZVURDU-JZXHSEFVSA-N	No	-1.7	1045.535	0
443376	TEPROTIDE	"C11712;D06076"		C53H76N14O12	CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCC(=O)N7	UUUHXMGGBIUAPW-CSCXCSGISA-N	No	-0.9	1100.577	0
16132265	corticotropin			C207H308N56O58S	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)N	IDLFZVILOHSSID-OVLDLUHVSA-N	No	-19.7	4540.266	0
5983	physostigmine	"C06535;D00196"	HMDB0015116	C15H21N3O2	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	PIJVFDBKTWXHHD-HIFRSBDPSA-N	No	0.7	275.163	0
9877306	lipid A	C13908	HMDB0013244	C94H178N2O25P2	CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)O)CO)OCC2C(C(C(C(O2)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	GZQKNULLWNGMCW-PWQABINMSA-N	No	26.4	1798.223	0
11970143	Lipopolysaccharide			C205H366N3O117P5	CCCCCCCCCCCCCCCC1C(OC(C(C1OC(=O)CC(CCCCCCCCCCC)O)O)COC2C(C(C(C(O2)COC3(CC(C(C(O3)C(CO)O)OC4C(C(C(C(O4)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)OC5C(C(C(C(O5)C(COC6C(C(C(CO6)(C(CO)O)O)O)O)O)OP(=O)(O)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)OC1C(CC(C(O1)C)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)O)O)OC1(CC(C(C(O1)C(CO)O)O)OC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CP(=O)(O)O	YPXVSQSYDIMPDZ-AUUHBOKRSA-N	No	-5	4899.154	0
53481793	LPS with O-antigen		HMDB0013470	C211H376N8O126P6	CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(O2)C(CO)O)OC3C(C(C(C(O3)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)OC4C(C(C(C(O4)C(COC5C(C(C(C(O5)C(CO)O)OP(=O)(O)O)O)O)O)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)NC(=O)C)NC(=O)C)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)O)O)OC1(CC(C(C(O1)C(CO)O)O)OC1(CC(C(C(O1)C(CO)O)O)OP(=O)(O)OCCN)C(=O)O)C(=O)O)C(=O)O)OCC1C(C(C(C(O1)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	BFVQTKQTUCQRPI-YYEZTRBPSA-N	No	-14.8	5226.175	0
131750177	THROMBOPLASTIN			C217H342N68O60S3	CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC6=CN=CN6)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C7CCCN7C(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C8CCCN8C(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC9=CNC1=CC=CC=C19)NC(=O)C(CCSC)N	PGOHTUIFYSHAQG-LJSDBVFPSA-N	No	-19.1	4958.503	0
772	heparin		HMDB0014551	C26H42N2O37S5	CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O	HTTJABKRGRZYRN-UHFFFAOYSA-N	No	-10.8	1134.007	0
3385	5-Fluorouracil	"C07649;D00584"	HMDB0014684	C4H3FN2O2	C1=C(C(=O)NC(=O)N1)F	GHASVSINZRGABV-UHFFFAOYSA-N	No	-0.9	130.018	0
5746	mitomycin C	"C06681;D00208"	HMDB0014450	C15H18N4O5	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N	NWIBSHFKIJFRCO-WUDYKRTCSA-N	No	-0.4	334.128	0
16211683	Sodium-potassium alloy			KNa	[Na].[K]	BITYAPCSNKJESK-UHFFFAOYSA-N	Yes	NA	61.953	0
947	Nitrogen	"C00697;D00083"	HMDB0001371	N2	N#N	IJGRMHOSHXDMSA-UHFFFAOYSA-N	No	0.1	28.006	0
25473	Rose bengale			C20H2Cl4I4K2O5	C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[K+].[K+]	AZJPTIGZZTZIDR-UHFFFAOYSA-L	Yes	NA	1049.408	0
8078	CYCLOHEXANE	C11249	HMDB0029597	C6H12	C1CCCCC1	XDTMQSROBMDMFD-UHFFFAOYSA-N	No	3.4	84.094	0
3616	hmba		HMDB0041901	C10H20N2O2	CC(=O)NCCCCCCNC(=O)C	BNQSTAOJRULKNX-UHFFFAOYSA-N	No	0.3	200.152	0
6001	57-97-6	C19488	HMDB0062429	C20H16	CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C	ARSRBNBHOADGJU-UHFFFAOYSA-N	No	5.8	256.125	0
63720	CHI 2			C16H15ClN2O	CC1=NC2=CC=CC=C2C(=O)N1CC3=CC=CC=C3.Cl	BFLLNZFOZXCTAP-UHFFFAOYSA-N	Yes	NA	286.087	0
8857	ETHYL ACETATE	"C00849;D02319"	HMDB0031217	C4H8O2	CCOC(=O)C	XEKOWRVHYACXOJ-UHFFFAOYSA-N	No	0.7	88.052	0
3715	indomethacin	"C01926;D00141"	HMDB0014473	C19H16ClNO4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O	CGIGDMFJXJATDK-UHFFFAOYSA-N	No	4.3	357.077	0
119065	polylactosamine		HMDB0006591	C12H23NO10	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)N)O)O)O)O)O	LAVNEPYDFKGEOD-JVCRWLNRSA-N	No	-5.3	341.132	0
3386	fluoxetine	D00326	HMDB0014615	C17H18F3NO	CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F	RTHCYVBBDHJXIQ-UHFFFAOYSA-N	No	4	309.134	0
2160	amitriptyline	"C06824;D07448"	HMDB0014466	C20H23N	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	KRMDCWKBEZIMAB-UHFFFAOYSA-N	No	5	277.183	0
34756	S-adenosylmethionine		HMDB0001185	C15H23N6O5S+	C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	MEFKEPWMEQBLKI-AIRLBKTGSA-O	No	-3.5	399.145	1
5311232	ONO-AE2-227			C27H23NO3	CC(C1=CC=CC2=CC=CC=C21)C(=O)NC3=CC=CC=C3CC4=CC=CC=C4C(=O)O	BLJLWFKNTKAUDA-UHFFFAOYSA-N	No	6	409.168	0
77028	1,2,3,4-Tetrahydroquinoxaline			C8H10N2	C1CNC2=CC=CC=C2N1	HORKYAIEVBUXGM-UHFFFAOYSA-N	No	1.7	134.084	0
202787	AG 250			C16H19N3O2	CC1=CC(=NN(C1=O)CN2CCOCC2)C3=CC=CC=C3	GMZAUXSROBXMDR-UHFFFAOYSA-N	No	1.6	285.148	0
10035557	Pterogynidine			C11H21N3	CC(=CCNC(=NCC=C(C)C)N)C	PDIPOEDZYMYFGI-UHFFFAOYSA-N	No	2.2	195.174	0
10014277	122894-38-6			C14H22N2O	CN(C)CC1CN(CCO1)CC2=CC=CC=C2	FQCYGFFRWTZCGJ-UHFFFAOYSA-N	No	1.5	234.173	0
11677343	NCX899			C23H33N3O8	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)OCCCO[N+](=O)[O-]	YGMKQTIZFBBSRD-IHPCNDPISA-N	No	3.2	479.227	0
11337766	UNII-O99ROV57IA			C17H29NNa2O5	CCCCCCCCCCCC(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]	HWUINYGRRJTXGE-UTLKBRERSA-L	Yes	NA	373.184	0
9994897	n-caffeoyltyramine		HMDB0033026	C17H17NO4	C1=CC(=CC=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O	VSHUQLRHTJOKTA-XBXARRHUSA-N	No	2.4	299.116	0
23618203	J-502175			C6H11NO4S	C(CNC(CS)C(=O)O)C(=O)O	CAMXXPUSAROUCX-BYPYZUCNSA-N	No	-3.1	193.041	0
64805	1205-17-0			C11H12O3	CC(CC1=CC2=C(C=C1)OCO2)C=O	BOPPSUHPZARXTH-UHFFFAOYSA-N	No	2.2	192.079	0
127923	MF Tricyclic			C17H12F2O4S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC(=C(C=C3)F)F	INRQTVDUZFESAO-UHFFFAOYSA-N	No	2.5	350.042	0
21599928	Ginsenoside Rh4			C36H60O8	CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C	OZTXYFOXQFKYRP-TXRYYSRHSA-N	No	5.6	620.429	0
9863862	UNII-XY77O9033C			C21H20N2O4	COC1=CC=C(C=C1)C2=CN3C(C2)C=NC4=CC(=C(C=C4C3=O)OC)OC	ALARUQBUFAFMSJ-HNNXBMFYSA-N	No	2.2	364.142	0
75544	O-Methylisourea			C2H6N2O	COC(=N)N	RMAHPRNLQIRHIJ-UHFFFAOYSA-N	No	-0.4	74.048	0
11260	2,3-DIMETHYLPENTANE			C7H16	CCC(C)C(C)C	WGECXQBGLLYSFP-UHFFFAOYSA-N	No	3.4	100.125	0
56841005	Dexamethasone hydrochloride			C22H30ClFO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.Cl	OHILSKSRDDTCIR-WKSAPEMMSA-N	Yes	NA	428.177	0
127325	99446-80-7			C9H8ClN3O2	CCOC(=O)C(C#N)C1=NC=CN=C1Cl	OAFKXQPCHFJKPC-UHFFFAOYSA-N	No	0.9	225.031	0
6604558	(S)-Fenoprofen			C15H14O3	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	RDJGLLICXDHJDY-NSHDSACASA-N	No	3.3	242.094	0
101397671	Arsenazo-TB			C22H14AsBr3O11S2	C1=CC=C(C(=C1)C2=C(C=C3C=C(C(=C(C3=C2O)O)C4=C(C=C(C=C4Br)Br)Br)S(=O)(=O)O)S(=O)(=O)O)[As](=O)(O)O	JPRBKRQNAVXUAT-UHFFFAOYSA-N	No	NA	831.672	0
7997	Propyl acetate		HMDB0034237	C5H10O2	CCCOC(=O)C	YKYONYBAUNKHLG-UHFFFAOYSA-N	No	1.2	102.068	0
5488886	Vitexin rhamnoside			C27H30O14	CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O	ZIIBNXKQZAUBRD-VVZHCWMZSA-N	No	-1.1	578.164	0
129837326	diaminodifluorofluorescein			C20H12F2N2O5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)N)OC5=C3C(=C(C(=C5N)O)F)F	FTQZGLFFCURGGZ-UHFFFAOYSA-N	No	2.3	398.071	0
75361	Chloromethyltrimethylsilane			C4H11ClSi	C[Si](C)(C)CCl	OOCUOKHIVGWCTJ-UHFFFAOYSA-N	No	NA	122.032	0
3000927	UC 82			C17H18ClNOS2	CC1=C(C=CS1)C(=S)NC2=CC(=C(C=C2)Cl)OCC=C(C)C	ORTIQSICVORWBJ-UHFFFAOYSA-N	No	5.5	351.052	0
9941306	KIFGSLAFL			C50H78N10O11	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)N	AHOKKYCUWBLDST-QYULHYBRSA-N	No	0.4	994.585	0
11954163	15alpha-Hydroxyprogesterone	C15364		C21H30O3	CC(=O)C1CC(C2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	LEWIUXKKQXGQRR-UOUVBWGTSA-N	No	2.7	330.219	0
57360970	1332589-39-5			C10H10Br2N2O2	CCOC(=O)C1=CN2C(=N1)C=CC=C2Br.Br	DPBZWALWXQGKPB-UHFFFAOYSA-N	Yes	NA	349.909	0
6604464	r-(+)-bisoprolol			C18H31NO4	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	VHYCDWMUTMEGQY-QGZVFWFLSA-N	No	1.9	325.225	0
5228465	2-nitrobenzanthrone			C17H9NO3	C1=CC=C2C(=C1)C3=C4C(=CC(=C3)[N+](=O)[O-])C=CC=C4C2=O	IQECYNRTSSZPRQ-UHFFFAOYSA-N	No	4.1	275.058	0
56927934	M-factor			C67H102N10O13S2	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCSC)C(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)N	YDFHVOKEEMMIBE-RDJQXTLESA-N	No	6.9	1318.707	0
57209407	10-n-nonyl acridine			C22H29N	CCCCCCCCCN1C2=CC=CC=C2CC3=CC=CC=C31	GQAQUPJHUOHFJG-UHFFFAOYSA-N	No	8.6	307.23	0
4536	17-Ethynyl-17-hydroxyestr-4-en-3-one			C20H26O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	VIKNJXKGJWUCNN-UHFFFAOYSA-N	No	3	298.193	0
300471	Elesclomol	D08909		C19H20N4O2S2	CN(C(=S)C1=CC=CC=C1)NC(=O)CC(=O)NN(C)C(=S)C2=CC=CC=C2	BKJIXTWSNXCKJH-UHFFFAOYSA-N	No	2.9	400.103	0
131857	E-4177			C24H21N3O2	CC1=C2C(=NC=C1)N(C(=N2)C3CC3)CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O	VWWMGPCUZVOLLK-UHFFFAOYSA-N	No	4.4	383.163	0
21573761	12-Hydroxysolasonine			C45H73NO17	CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)O)C)C)NC1	CZFRCHHNOGJLJQ-BFGMSUTKSA-N	No	-0.2	899.488	0
135504642	Biotripyrrin-a		HMDB0003323	C25H27N3O6	CC1=C(C(=CC2=C(C(=C(N2)O)C)CCC(=O)O)NC1=CC3=NC(=O)C(=C3C=C)C)CCC(=O)O	YWDOARDTTRNAHH-KNFYMXGFSA-N	No	1.9	465.19	0
135404346	Biotripyrrin-b			C25H27N3O6	CC1=C(C(=CC2=C(C(=C(N2)O)C)CCC(=O)O)NC1=CC3=NC(=O)C(=C3C)C=C)CCC(=O)O	PQMUUZGBMZBJSD-KNFYMXGFSA-N	No	1.9	465.19	0
16199244	Grf(1-29)			C149H245N43O43S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	KFGRVLINLVVMJA-MITYVQBRSA-N	No	-13.7	3357.806	0
447180	N-OMEGA-PROPYL-L-ARGININE			C9H20N4O2	CCCN=C(N)NCCCC(C(=O)O)N	AOMXURITGZJPKB-ZETCQYMHSA-N	No	-3.3	216.159	0
3013166	Demethylasterriquinone B1			C32H30N2O4	CC(=CCC1=CC=CC2=C1NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=C(NC5=CC=CC=C54)C(C)(C)C=C)O)C	XMGNJVXBPZAETK-UHFFFAOYSA-N	No	7.2	506.221	0
84564	Bis(trimethylsilyl)acetylene			C8H18Si2	C[Si](C)(C)C#C[Si](C)(C)C	ZDWYFWIBTZJGOR-UHFFFAOYSA-N	No	NA	170.095	0
468682	Caspofungin			C52H88N10O15	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	JYIKNQVWKBUSNH-GNOZHQIZSA-N	No	0.3	1092.643	0
13658	2-Phenoxypropionic acid			C9H10O3	CC(C(=O)O)OC1=CC=CC=C1	SXERGJJQSKIUIC-UHFFFAOYSA-N	No	1.7	166.063	0
11957724	XK469			C17H12ClN2NaO4	CC(C(=O)[O-])OC1=CC=C(C=C1)OC2=CN=C3C=CC(=CC3=N2)Cl.[Na+]	OJENKXNXJPNEPU-HNCPQSOCSA-M	Yes	NA	366.038	0
736164	5067-23-2			C16H13ClO3	CC1=C(C=C(C(=C1)O)C(=O)CC(=O)C2=CC=CC=C2)Cl	XNOUEBNIOPXNAO-UHFFFAOYSA-N	No	4.3	288.055	0
70766	5-Aminoisoquinoline			C9H8N2	C1=CC2=C(C=CN=C2)C(=C1)N	DTVYNUOOZIKEEX-UHFFFAOYSA-N	No	1.4	144.069	0
11966286	sapphyrin			C24H17N5	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C5=NC(=CC6=CC=C(N6)C=C1N2)C=C5	QWUOLXQBACMUKB-UHFFFAOYSA-N	No	4.8	375.148	0
9855235	sapphyrin PCI-2050			C72H111N7O16	CCC1=C(C2=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C6C(=C(C(=CC1=N2)N6)C)CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)CC)CC)N4)CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)C)CC)C)C	KOXTXSPKTBLHJZ-UHFFFAOYSA-N	No	6.9	1329.809	0
1551733	74270-74-9			C11H16N4OS	CCCCNC(=S)NNC(=O)C1=CC=NC=C1	OOCYXICFMNIYAZ-UHFFFAOYSA-N	No	1.3	252.104	0
5489090	Centaurein			C24H26O13	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC)O	GGMCFLXPZMBJMV-NPVWYNPDSA-N	No	1	522.137	0
122173	Neokyotorphin			C28H47N9O9	CC(C(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)O)N)O	COHPSYLINFUPSS-HHHIRMLJSA-N	No	-5.9	653.35	0
5311363	Bisindolylmaleimide XI			C28H28N4O2	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CC5=C(C=C4)C=C6N5CCC(C6)CN(C)C	MJZPKYUVFUQNEV-UHFFFAOYSA-N	No	3.4	452.221	0
125339	Dibasic ester			C21H36O12	COC(=O)CCCCC(=O)OC.COC(=O)CCCC(=O)OC.COC(=O)CCC(=O)OC	QYMFNZIUDRQRSA-UHFFFAOYSA-N	Yes	NA	480.221	0
102008443	cis-Zeaxanthin			C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C	JKQXZKUSFCKOGQ-XDWPESMJSA-N	No	10.9	568.428	0
92142	(-)-Thalidomide			C13H10N2O4	C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	UEJJHQNACJXSKW-VIFPVBQESA-N	No	0.3	258.064	0
75792	(+)-Thalidomide			C13H10N2O4	C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	UEJJHQNACJXSKW-SECBINFHSA-N	No	0.3	258.064	0
86615623	triptolide succinate			C24H28O10-2	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C.C(CC(=O)[O-])C(=O)[O-]	KOOAKVGQXKAVEP-QGOXLZNVSA-L	Yes	NA	476.168	-2
7980	Tetraethylene glycol dimethacrylate			C16H26O7	CC(=C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C	LTHJXDSHSVNJKG-UHFFFAOYSA-N	No	1.5	330.168	0
84474	14489-75-9			C12H13N	CNCC1=CC=CC2=CC=CC=C21	MQRIUFVBEVFILS-UHFFFAOYSA-N	No	2.6	171.105	0
16137828	UNII-MQG94M5EEO			C221H366N72O67S	CCC=CCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)N	QBEPNUQJQWDYKU-BMGKTWPMSA-N	No	-23.3	5134.723	0
6995101	5545-17-5			C10H16N2O6S2	CC(=O)NC(CSSCC(C(=O)O)NC(=O)C)C(=O)O	YTPQSLLEROSACP-YUMQZZPRSA-N	No	-0.4	324.045	0
62754	Chloromethyl chloroformate			C2H2Cl2O2	C(OC(=O)Cl)Cl	JYWJULGYGOLCGW-UHFFFAOYSA-N	No	1.9	127.943	0
90803	tetrahydrofuran-3,4-diol			C4H8O3	C1C(C(CO1)O)O	SSYDTHANSGMJTP-UHFFFAOYSA-N	No	-1.4	104.047	0
54010289	5alpha-androst-16-en-3-ol			C19H30O	CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C	KRVXMNNRSSQZJP-LEAFODBOSA-N	No	5.3	274.23	0
129670250	triglyceride alcohol			C9H12O10	C(C1C(=O)OC(C(=O)OC(C(=O)O1)CO)(CO)O)O	LZGXQUSWMFSALW-UHFFFAOYSA-N	No	-1.3	280.043	0
24892799	UNII-L9A41F1FKO	C16573		C17H26N2O2	CCCN1CCCCC1C(=O)NC2=C(C=CC(=C2C)O)C	IXOVDWXTIIYVOJ-AWEZNQCLSA-N	No	2.5	290.199	0
31099	FORMETANATE	C18668		C11H15N3O2	CNC(=O)OC1=CC=CC(=C1)N=CN(C)C	RMFNNCGOSPBBAD-UHFFFAOYSA-N	No	1.2	221.116	0
31899	FORMETANATE HYDROCHLORIDE			C11H16ClN3O2	CNC(=O)OC1=CC=CC(=C1)N=CN(C)C.Cl	MYPKGPZHHQEODQ-UHFFFAOYSA-N	Yes	NA	257.093	0
54455967	methoxy-2-isobutyl isonitrile			C6H11NO	CC(C)(COC)[N+]#[C-]	WYFGJRVCBCRNRV-UHFFFAOYSA-N	No	0.4	113.084	0
56840972	Hexaammineruthenium			H12N6Ru+2	[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[Ru+8]	SBDHGBBAEOPLTF-UHFFFAOYSA-N	Yes	NA	198.017	2
11653181	tazopsine			C18H23NO6	COC1=C(C2=C(C=C1)C(C3C4=C(C(C(CC42CCN3)O)O)OC)O)O	CQFMGBHPLGTYRE-ZERSTCQWSA-N	No	-1.2	349.153	0
71186	Ibafloxacine	D04485		C15H14FNO3	CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2C)F)C(=O)O	DXKRGNXUIRKXNR-UHFFFAOYSA-N	No	3.3	275.096	0
27686	Inostral			C23H16O11	C1=CC2=C(C(=C1)OCC(COC3=CC4=C(C=C3)OC(=CC4=O)C(=O)O)O)C(=O)C=C(O2)C(=O)O	FSINDHDHRQZTPH-UHFFFAOYSA-N	No	1.9	468.069	0
213037	Ataciguat			C21H19Cl2N3O6S3	C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)Cl)NS(=O)(=O)C4=CC=C(S4)Cl	PQHLRGARXNPFCF-UHFFFAOYSA-N	No	4.2	574.981	0
46229858	phosphatidylinositol-3,5-bisphosphate		HMDB0062519	C47H85O19P3	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCC=CCC=CCC=CC=CCCCCCC	LNUAYACWRWQKIB-QFTKSLGUSA-N	No	8.5	1046.49	0
14188388	5,7-Dihydroxy-6-methyl-8-prenylflavanone			C21H22O4	CC1=C(C2=C(C(=C1O)CC=C(C)C)OC(CC2=O)C3=CC=CC=C3)O	CVIONCVYSLKMFU-UHFFFAOYSA-N	No	5	338.152	0
42607875	6-C-Prenyl-8-C-methylpinocembrin			C21H22O4	CC1=C(C(=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)CC=C(C)C)O	BMEJCGKQLXCIJC-UHFFFAOYSA-N	No	5	338.152	0
480763	6-Prenylpinocembrin		HMDB0037445	C20H20O4	CC(=CCC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3)O)C	UOWOIGNEFLTNAW-UHFFFAOYSA-N	No	4.7	324.136	0
3144815	Glabranine			C20H20O4	CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)O)C	DAWSYIQAGQMLFS-UHFFFAOYSA-N	No	4.7	324.136	0
9852570	16:0 Sitosteryl ester			C45H80O2	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C	IWTJDVBNIUPPPB-FPNUYMRSSA-N	No	17.2	652.616	0
440079	L-bornesitol	C03660		C7H14O6	COC1C(C(C(C(C1O)O)O)O)O	DSCFFEYYQKSRSV-WYANEKAJSA-N	No	-3.2	194.079	0
14259002	5,7-Dihydroxy-4'-methoxy-8-C-prenylflavanone			C21H22O5	CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)OC)O)O)C	CTFJUDTWKJHYNX-UHFFFAOYSA-N	No	4.6	354.147	0
86590390	amlodipine nicotinate			C26H29ClN3O7-	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC(=CN=C1)C(=O)[O-]	VLDHKVLFLLOUKI-UHFFFAOYSA-M	Yes	NA	530.169	-1
10226758	Palmitoyl carnosine			C25H44N4O4	CCCCCCCCCCCCCCCC(=O)NCCC(=O)NC(CC1=CN=CN1)C(=O)O	LNXLHAWHHNDIDC-QFIPXVFZSA-N	No	5.9	464.336	0
129724424	diethenoadenosine			C14H13N5O4	C1=CC2(C1(C3(C=CO3)C(O2)CO)O)N4C=NC5=C4N=CN=C5N	JZLCNOHRVHYVFA-HKSFMPNISA-N	No	-1.9	315.097	0
9574343	SCH-C & AOP-RANTES			C28H37BrN4O3	CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br	ZGDKVKUWTCGYOA-URGPHPNLSA-N	No	4.3	556.205	0
44256967	PETANIN			C43H49O23+	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O	BXEZTCOKOLHMKY-ABWSONMJSA-O	No	NA	933.266	1
9816609	Bemethyl			C9H11BrN2S	CCSC1=NC2=CC=CC=C2N1.Br	BKUKXOMYGPYFJJ-UHFFFAOYSA-N	Yes	NA	257.983	0
9883132	Nacystelyn			C11H23N3O5S	CC(=O)NC(CS)C(=O)O.C(CCN)CC(C(=O)O)N	YLCSLYZPLGQZJS-VDQHJUMDSA-N	Yes	NA	309.136	0
178080	Orbofiban			C17H23N5O4	CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N	VJDOPFARMOLELX-ZDUSSCGKSA-N	No	-0.2	361.175	0
177231	XV 459			C20H27N5O6	CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)C2=CC=C(C=C2)C(=N)N)C(=O)O	SRRJCHGGTPFZSS-ZBFHGGJFSA-N	No	0.7	433.196	0
213040	Dofequidar			C30H31N3O3	C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5	KLWUUPVJTLHYIM-UHFFFAOYSA-N	No	4.1	481.237	0
9960287	Dofequidar fumarate			C34H35N3O7	C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5.C(=CC(=O)O)C(=O)O	QIAVTDQTRFYXSD-WLHGVMLRSA-N	Yes	NA	597.248	0
16066765	RGH-237			C22H27BrN4O2	C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)Br)C3=CC=CC(=C3)C(=O)N	QKYUJBOBNZCFTI-UHFFFAOYSA-N	No	3.1	458.132	0
46782381	Mirtazapine N-Oxide		HMDB0060955	C17H19N3O	C[N+]1(CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4)[O-]	GAFCUVMEBFTFQJ-UHFFFAOYSA-N	No	2.7	281.153	0
35459	1,2-Diacetylbenzene			C10H10O2	CC(=O)C1=CC=CC=C1C(=O)C	LVQFKRXRTXCQCZ-UHFFFAOYSA-N	No	1.1	162.068	0
6917970	l-Stepholidine			C19H21NO4	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O	JKPISQIIWUONPB-HNNXBMFYSA-N	No	2.6	327.147	0
5275788	CHEMBL36640			C19H15NO6	COC1=CC(=CC(=C1O)O)C=CC2=NC3=C(C=C2)C=CC(=C3O)C(=O)O	CLMLBXMNTZEJCB-GORDUTHDSA-N	No	3.5	353.09	0
135508850	CHEMBL40170			C19H15NO5	COC1=C(C=CC(=C1)C=CC2=NC3=C(C=C2)C=CC(=C3O)C(=O)O)O	VGDDVPRZPRKBFZ-QHHAFSJGSA-N	No	3.8	337.095	0
11584	Allyl acetate			C5H8O2	CC(=O)OCC=C	FWZUNOYOVVKUNF-UHFFFAOYSA-N	No	1	100.052	0
132279451	9-(2'-hydroxyethylamino)-4-methyl-1-nitroacridine			C16H15N3O3	CC1=CC=C(C2=C(C3=CC=CC=C3N=C12)NC(C)O)[N+](=O)[O-]	KQLLCRWFJZQGFV-UHFFFAOYSA-N	No	3.6	297.111	0
53639	2-[(1-nitroacridin-9-yl)amino]ethanol			C15H13N3O3	C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])NCCO	HARZMLUWPOFDHZ-UHFFFAOYSA-N	No	2.7	283.096	0
95805	6-Ethylguanine			C7H9N5O	CCOC1=NC(=NC2=C1NC=N2)N	SFXXRVSPZSOREJ-UHFFFAOYSA-N	No	0.1	179.081	0
129650960	acetylgenistin			C23H22O11	CC(=O)C1=C(C(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)O)C4=CC=C(C=C4)O	LFVPAOVVIFRRDV-RNDQNAPQSA-N	No	0.8	474.116	0
100945784	Lithocholic acid 24-glucuronide			C30H48O9	CC(CCC(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C	YRGNGOBHHWKRFH-VYACWCJYSA-N	No	4.7	552.33	0
11561907	cortistatin A			C30H36N2O3	CC12CC=C3C=C4C(C(C(CC45CCC3(C1CCC2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O)O	KSGZCKSNTAJOJS-DZBMUNJRSA-N	No	2.7	472.273	0
159771	Gadolinium acetate			C6H9GdO6	CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Gd+3]	LYQGMALGKYWNIU-UHFFFAOYSA-K	Yes	NA	334.964	0
6399	METHYLTRICHLOROSILANE			CH3Cl3Si	C[Si](Cl)(Cl)Cl	JLUFWMXJHAVVNN-UHFFFAOYSA-N	No	NA	147.907	0
101211	Chimaphilin	C10310		C12H10O2	CC1=CC2=C(C=C1)C(=O)C=C(C2=O)C	YZACZIYTZCJVSN-UHFFFAOYSA-N	No	2.6	186.068	0
93911	4-(4-Bromophenyl)piperidin-4-ol			C11H14BrNO	C1CNCCC1(C2=CC=C(C=C2)Br)O	QNLXJYQUWCNYBH-UHFFFAOYSA-N	No	1.6	255.026	0
38282	4-(4-chlorophenyl)piperidin-4-ol		HMDB0060902	C11H14ClNO	C1CNCCC1(C2=CC=C(C=C2)Cl)O	LZAYOZUFUAMFLD-UHFFFAOYSA-N	No	1.6	211.076	0
5493324	Rafabegron			C21H23ClN2O4	CC(CC1=CNC2=C1C=CC=C2OCC(=O)O)NCC(C3=CC(=CC=C3)Cl)O	FHEYFIGWYQJVDR-ACJLOTCBSA-N	No	1.1	402.135	0
3082227	Lignoceroyl-coa	C16529	HMDB0060239	C45H82N7O17P3S	CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	MOYMQYZWIUKGGY-JBKAVQFISA-N	No	6	1117.47	0
133126497	ASIALOGM2			C56H104N2O18	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	FOCMISOLVPZNSV-CANPYCKCSA-N	No	8.1	1092.728	0
10484837	MAG3-HBP			C12H24N4O11P2S	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CS	RCBANSMBRPSCTD-UHFFFAOYSA-N	No	-5.6	494.064	0
11311327	133081-25-1			C11H15N3O4	CC(C)(C)OC(=O)NNC1=NC=C(C=C1)C(=O)O	DBNGJNCAXKNLLQ-UHFFFAOYSA-N	No	1.6	253.106	0
288101	Oleandrigenin			C25H36O6	CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)O)O	IWCNCUVTGOMGKG-UHFFFAOYSA-N	No	1.9	432.251	0
37017	BROMOCHLOROIODOMETHANE			CHBrClI	C(Cl)(Br)I	WUHPSARYLVYQOT-UHFFFAOYSA-N	No	2.5	253.799	0
16072158	Bci-2			C24H47N3O2	CCCCCCCCCCCCC(=O)N1CCCC1C(=O)NCCCCCCN	RVNZEJNWTUDQSC-JOCHJYFZSA-N	No	5.8	409.367	0
62909	40623-75-4			C10H17NO6S	CCC(C)(NC(=O)C=C)S(=O)(=O)O.C=CC(=O)O	YVDXQYOOUXSXMU-UHFFFAOYSA-N	Yes	NA	279.078	0
20427	Direct Blue 71			C40H23N7Na4O13S4	C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC(=C4C=CC=C(C4=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC5=C6C=CC(=CC6=C(C=C5)N=NC7=C(C=C8C=C(C=CC8=C7O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]	QTTDXDAWQMDLOF-UHFFFAOYSA-J	Yes	NA	1028.983	0
2723850	38894-11-0			C8H12ClN3OS	CN1C2=CC=CC=C2SC1=NN.O.Cl	IYXXQOGEFHAQGU-UHFFFAOYSA-N	Yes	NA	233.039	0
721472	N-Benzoyl-D-phenylalanine			C16H15NO3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2	NPKISZUVEBESJI-CQSZACIVSA-N	No	2.8	269.105	0
12389	Tetradecane		HMDB0059907	C14H30	CCCCCCCCCCCCCC	BGHCVCJVXZWKCC-UHFFFAOYSA-N	No	7.2	198.235	0
252325	beta-Methylstyrene			C9H10	CC=CC1=CC=CC=C1	QROGIFZRVHSFLM-QHHAFSJGSA-N	No	3.2	118.078	0
11823332	m-Hydroxycocaine			C17H21NO5	CN1C2CCC1C(C(C2)OC(=O)C3=CC(=CC=C3)O)C(=O)OC	IQXBUEUAOWARGT-PMOUVXMZSA-N	No	1.9	319.142	0
56667780	p-hydroxybenzoylecgonine			C16H19NO5	CN1C2CCC1C(C(C2)OC(=O)C3=CC=C(C=C3)O)C(=O)O	GFOOTRIURAVHGP-UHFFFAOYSA-N	No	-0.7	305.126	0
448357	m-Hydroxybenzoylecgonine			C16H19NO5	CN1C2CCC1C(C(C2)OC(=O)C3=CC(=CC=C3)O)C(=O)O	XCJJCRPRQYXLRE-AHLTXXRQSA-N	No	-0.7	305.126	0
676030	5,3'-DIHYDROXYFLAVONE			C15H10O4	C1=CC(=CC(=C1)O)C2=CC(=O)C3=C(O2)C=CC=C3O	SZMQXDYEGKRZDG-UHFFFAOYSA-N	No	2.1	254.058	0
66746490	25-azalanosterol			C29H51NO	CC(CCCN(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C	ODEXUXNBMIGCHI-LRACWDLYSA-N	No	7.2	429.397	0
443592	surfactin C	C12043		C53H93N7O13	CC(C)CCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O	NJGWOFRZMQRKHT-WGVNQGGSSA-N	No	8.8	1035.683	0
11493598	865362-74-9			C18H13N7	C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=CC5=C(NN=C5N=N4)N	XVECMUKVOMUNLE-UHFFFAOYSA-N	No	1.9	327.123	0
14409076	epsilon,epsilon-Carotene-3,3'-dione			C40H52O2	CC1=CC(=O)CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(=O)CC2(C)C)C)C)C)(C)C	IMFOMPZKWQBDLQ-MOCYHFFHSA-N	No	10.9	564.397	0
125085	N-(p-Aminophenethyl)spiperone			C31H35FN4O2	C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCC4=CC=C(C=C4)N)CCCC(=O)C5=CC=C(C=C5)F	OFOJSVPHSJPGKK-UHFFFAOYSA-N	No	4.9	514.274	0
18461519	Candesartan M1			C24H19N6O3-	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)[O-]	HTQMVQVXFRQIKW-UHFFFAOYSA-M	No	4.7	439.152	-1
15738106	2,4'-Dibromodiphenyl ether			C12H8Br2O	C1=CC=C(C(=C1)OC2=CC=C(C=C2)Br)Br	RJQLQJZMLISKRJ-UHFFFAOYSA-N	No	5.1	327.892	0
4118151	Farampator	D04131		C12H13N3O2	C1CCN(CC1)C(=O)C2=CC3=NON=C3C=C2	XFVRBYKKGGDPAJ-UHFFFAOYSA-N	No	1.5	231.101	0
21670825	Androst-5-ene			C19H30	CC12CCCC1C3CC=C4CCCCC4(C3CC2)C	SBNLPRGISFUZQE-VMXHOPILSA-N	No	6.6	258.235	0
5275766	TAK-220			C31H41ClN4O3	CC1=C(C=C(C=C1)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)C(=O)N)C(=O)C4CCN(CC4)C(=O)C)Cl	ASSJTMUEFHUKMJ-UHFFFAOYSA-N	No	4.2	552.287	0
115367	Perospirone hydrochloride			C23H31ClN4O2S	C1CCC2C(C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54.Cl	HIZFAPMOZFYELI-GNXQHMNLSA-N	Yes	NA	462.186	0
11212661	206052-03-1			C13H23Br2NO3S	CS(=O)(=O)NC(=O)CCCCCCCCCC=C(Br)Br	BDCZFOHEQGRTBW-UHFFFAOYSA-N	No	5	432.974	0
102162545	LEAP-1			C113H170N34O31S9	CCC(C)C1C(=NC(C(=NC2CSSCC(C(=NC(CSSCC(C(=N1)O)N=C(C(C(C)CC)N=C(C3CCCN3C(=O)C(CC4=CC=CC=C4)N=C(C(CC5=CN=CN5)N=C(C(C(C)O)N=C(C(CC(=O)O)N)O)O)O)O)O)C(=NC(CCCCN)C(=NC(C(C)O)C(=O)O)O)O)O)N=C(C(N=C(CN=C(C6CSSCC(C(=NCC(=NC7CSSCC(C(=NC(C(=NC(C(=NC(C(=NC(C(=N6)O)CCCCN)O)CO)O)CCCNC(=N)N)O)CC8=CN=CN8)O)N=C7O)O)O)N=C2O)O)O)CCSC)O)O)CC9=CC=CC=C9)O	BXXZVXHRVOHCGK-UHFFFAOYSA-N	No	-2	2788.029	0
129631917	Zinc Aspartate Zinc Aspartate			C8H14N2O8Zn2	C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O.[Zn].[Zn]	CJFXVRWPJCCMEX-AWPRJSHLSA-N	Yes	NA	395.93	0
171103	Cholesta-5,7,9(11)-trien-3beta-ol			C27H42O	CC(C)CCCC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C	YQYYDLWKDGKMKI-BXAZICILSA-N	No	7.4	382.324	0
4620598	N-Succinimidyl palmitate			C20H35NO4	CCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O	OTNHQVHEZCBZQU-UHFFFAOYSA-N	No	6.6	353.257	0
21633141	Paeonimetabolin-I			C10H14O4	CC1C2CC3(C(CC2=O)(OC1O3)C)O	WXMARWINOVVAEN-XMBZSRGMSA-N	No	-0.2	198.089	0
70613	1,4-Butanediol diacrylate			C10H14O4	C=CC(=O)OCCCCOC(=O)C=C	JHWGFJBTMHEZME-UHFFFAOYSA-N	No	1.9	198.089	0
5310346	SMR000015484			C19H22N4O2S	CC=CCN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C	MGHRGGHCCMMDND-ONEGZZNKSA-N	No	3.5	370.146	0
1930	9-Octadecenamide			C18H35NO	CCCCCCCCC=CCCCCCCCC(=O)N	FATBGEAMYMYZAF-UHFFFAOYSA-N	No	6.6	281.272	0
9972910	Gnaphaliin		HMDB0030544	C17H14O6	COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O	OWQLBLNRUZULFV-UHFFFAOYSA-N	No	3.2	314.079	0
22173963	3-methylpentanoate			C6H11O2-	CCC(C)CC(=O)[O-]	IGIDLTISMCAULB-UHFFFAOYSA-M	No	2.2	115.076	-1
45102760	SCHEMBL1020944			C22H25N5O	C1=CC=C(C=C1)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2	ZLDXMOCDBCFTAJ-FQEVSTJZSA-N	No	3.3	375.206	0
14476818	ureidoglycine			C3H7N3O3	C(C(=O)O)NNC(=O)N	OARYRINQPQOICL-UHFFFAOYSA-N	No	-4	133.049	0
16213227	Strontium ferrite			Fe12O19Sr	O=[Fe]O[Fe]=O.O=[Fe]O[Fe]=O.O=[Fe]O[Fe]=O.O=[Fe]O[Fe]=O.O=[Fe]O[Fe]=O.O=[Fe]O[Fe]=O.O=[Sr]	MUDURESJCZWWBG-UHFFFAOYSA-N	Yes	NA	1063.028	0
9876235	AZD 7009			C23H34N4O5	CC(C)(C)OC(=O)NCCN1CC2CN(CC(C1)O2)CC(COC3=CC=C(C=C3)C#N)O	JRHUUZPSMQIWBQ-PELRDEGISA-N	No	1.3	446.253	0
140765	2(3H)-Furanone	C17602	HMDB0094691	C4H4O2	C1C=COC1=O	RHDGNLCLDBVESU-UHFFFAOYSA-N	No	0.2	84.021	0
11366080	UNII-O9W659OF5L			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C	UHMPCVGLSKFXHR-NFZXMVPNSA-N	No	4.8	416.329	0
51291	N-Nitrosoanatabine			C10H11N3O	C1C=CCN(C1C2=CN=CC=C2)N=O	ZJOFAFWTOKDIFH-JTQLQIEISA-N	No	1.3	189.09	0
14335	N'-Nitrosoanabasine	C19477	HMDB0041939	C10H13N3O	C1CCN(C(C1)C2=CN=CC=C2)N=O	BXYPVKMROLGXJI-UHFFFAOYSA-N	No	1.5	191.106	0
105067	59578-66-4			C10H15N3O2	CN(C(CCCO)C1=CN=CC=C1)N=O	IIDMFFRDEFHWCJ-UHFFFAOYSA-N	No	0.7	209.116	0
11539096	CHEMBL214021			C23H21FN2O5	C1CN(CCC1NC(=O)C2=CC(=O)C3=C(O2)C=C(C=C3)F)CC4=CC5=C(C=C4)OCO5	FVFURMJFTAJXRH-UHFFFAOYSA-N	No	3	424.143	0
23673231	enalapril sodium			C20H27N2NaO5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)[O-].[Na+]	FTTHROYWFRGKST-BDURURIASA-M	Yes	NA	398.182	0
10177526	SERGLIFLOZIN A			C20H24O7	COC1=CC=C(C=C1)CC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O	HFLCZNNDZKKXCS-OUUBHVDSSA-N	No	1.6	376.152	0
24216	2-Benzylphenol			C13H12O	C1=CC=C(C=C1)CC2=CC=CC=C2O	CDMGNVWZXRKJNS-UHFFFAOYSA-N	No	3.6	184.089	0
6604576	s-doxazosin			C23H25N5O5	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	RUZYUOTYCVRMRZ-FQEVSTJZSA-N	No	2.5	451.186	0
130021	Cgp-36742			C7H18NO2P	CCCCP(=O)(CCCN)O	ONNMDRQRSGKZCN-UHFFFAOYSA-N	No	-2.7	179.108	0
151182	4021-34-5			C17H26N2O	CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C	DNBPMBJFRRVTSJ-UHFFFAOYSA-N	No	3.1	274.205	0
13826	Oxalyl dihydrazide			C2H6N4O2	C(=O)(C(=O)NN)NN	SWRGUMCEJHQWEE-UHFFFAOYSA-N	No	-1.1	118.049	0
129849274	n-imino-ethyl lysine			C8H17N3O2	CCC(CCCCN)(C(=O)O)N=N	CESJYJISRHQNFR-QMMMGPOBSA-N	No	-0.8	187.132	0
15984101	CHEMBL425647			C28H27ClFN3O5	CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)N3CC(CC3COC4=CC=C(C=C4)C(=O)O)F)Cl	WIBDJDYXWICGSX-SFTDATJTSA-N	No	4.7	539.162	0
9918244	Erythromycin B	"C06653;D03098"		C37H67NO12	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)C	IDRYSCOQVVUBIJ-PPGFLMPOSA-N	No	3.9	717.466	0
48059	D 267			C18H25N3O4S2	C[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3.COS(=O)(=O)[O-]	PPESDUSXMBASPN-UHFFFAOYSA-M	Yes	NA	411.129	0
2724505	L-Homophenylalanine	C17235		C10H13NO2	C1=CC=C(C=C1)CCC(C(=O)O)N	JTTHKOPSMAVJFE-VIFPVBQESA-N	No	-1.2	179.095	0
9850037	UNII-U2RV55F5O0			C25H35FN6O6	CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)O)F)C(=O)O.C(CC(C(=O)O)N)CN=C(N)N	WIFOPRFVQIVWTB-YBVIJTQESA-N	Yes	NA	534.26	0
19099	10,11-Dihydrocarbamazepine			C15H14N2O	C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N	PHNLCHMJDSSPDQ-UHFFFAOYSA-N	No	2.3	238.111	0
354398	Annonacin	C20213		C35H64O7	CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O	XNODZYPOIPVPRF-CGWDHHCXSA-N	No	8.4	596.465	0
9876474	138559-60-1			C45H66N18O7S	CC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)N	FVRBFNYUBYTVIQ-NGTAMTFRSA-N	No	-2.6	1002.508	0
120057	Butanedioic acid, octenyl-			C12H20O4	C=CCCCCCCOC(=O)CCC(=O)O	GUOCOOQWZHQBJI-UHFFFAOYSA-N	No	2.5	228.136	0
123841	3-METHYLSULFONYL-4-PIPERIDIN-1-YLBENZOYL GUANIDINE			C14H20N4O3S	CS(=O)(=O)C1=C(C=CC(=C1)C(=O)N=C(N)N)N2CCCCC2	WITSYJHGEIZBQU-UHFFFAOYSA-N	No	1	324.126	0
57340263	Bay u9773			C27H36O5S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SC1=CC=C(C=C1)C(=O)O	PKJINWOACFYDQN-FFVQPXRTSA-N	No	6.7	472.228	0
402628	DCB-3503			C24H27NO5	COC1=C(C=C2C(=C1)C3=C(C(C4CCCN4C3)O)C5=CC(=C(C=C25)OC)OC)OC	JWHWLMNMGLICQZ-MHECFPHRSA-N	No	3.6	409.189	0
92114	Tylophorine	C10623		C24H27NO4	COC1=C(C=C2C(=C1)C3=C(CN4CCCC4C3)C5=CC(=C(C=C52)OC)OC)OC	SSEUDFYBEOIWGF-AWEZNQCLSA-N	No	4.7	393.194	0
11551689	Pitolisant hydrochloride			C17H27Cl2NO	C1CCN(CC1)CCCOCCCC2=CC=C(C=C2)Cl.Cl	XLFKECRRMPOAQS-UHFFFAOYSA-N	Yes	NA	331.147	0
53822564	N-Butanoyl-L-Homoserine			C8H15NO4	CCCC(=O)NC(CCO)C(=O)O	FWULQXYJOANGSS-LURJTMIESA-N	No	-0.3	189.1	0
6918274	Contignasterol			C29H48O7	CC(C)C1CC(OC(C1)O)C(C)C2CC(=O)C3C2(CCC4C3C(C(C5C4(CCC(C5O)O)C)O)O)C	IRHVLQMEQPABHG-ZLYSWTFPSA-N	No	3	508.34	0
3644090	127589-93-9			C11H19NO4	CC1(N(C(CO1)C=O)C(=O)OC(C)(C)C)C	PNJXYVJNOCLJLJ-UHFFFAOYSA-N	No	1	229.131	0
16131215	Abarelix	D02738		C72H95ClN14O14	CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)N(C)C(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	AIWRTTMUVOZGPW-HSPKUQOVSA-N	No	3.7	1414.684	0
71664621	Muparfostat [USAN]			C18H33O49PS10	C(C1C(C(C(C(O1)OC2C(C(OC(C2OS(=O)(=O)O)OC3C(C(C(OC3OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OP(=O)(O)O	RIYITPRTNFEGIA-SEONFXJUSA-N	No	-12.4	1383.704	0
76963897	l-leucine d-leucine			C12H26N2O4	CC(C)CC(C(=O)O)N.CC(C)CC(C(=O)O)N	BRHPBVXVOVMTIQ-JZLFTLSWSA-N	Yes	NA	262.189	0
75213036	Nelfinavir Hydroxy-tert-butylamide			C32H45N3O5S	CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)CO)O	SLEPDNKZXLVSOH-UHFFFAOYSA-N	No	4.6	583.308	0
4137580	N,N-Diethyl-2-hydroxyacetamide			C6H13NO2	CCN(CC)C(=O)CO	RZCCQWOCSZOHMQ-UHFFFAOYSA-N	No	-0.2	131.095	0
4273	myoseverin			C24H28N6O2	CC(C)N1C=NC2=C1N=C(N=C2NCC3=CC=C(C=C3)OC)NCC4=CC=C(C=C4)OC	IDCOTQWQVPRTNK-UHFFFAOYSA-N	No	4.3	432.227	0
71587645	Bisnorcymserine			C21H25N3O2	CC(C)C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)NC4C3(CCN4)C	ZIGIADNCAWZUAB-CTNGQTDRSA-N	No	4.4	351.195	0
78250	Indazole-3-carboxylic acid			C8H6N2O2	C1=CC=C2C(=C1)C(=NN2)C(=O)O	BHXVYTQDWMQVBI-UHFFFAOYSA-N	No	1.4	162.043	0
66778207	Polaprezinc			C9H14N4O3Zn	C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN.[Zn]	MORUQNQGRSLTCD-FJXQXJEOSA-N	Yes	NA	290.036	0
69873	4-Phenylpiperidine			C11H15N	C1CNCCC1C2=CC=CC=C2	UTBULQCHEUWJNV-UHFFFAOYSA-N	No	2	161.12	0
15076	Heptadecan-1-ol			C17H36O	CCCCCCCCCCCCCCCCCO	GOQYKNQRPGWPLP-UHFFFAOYSA-N	No	7.8	256.277	0
67179	coriandrol	C11389	"HMDB0036101;HMDB0036102"	C10H18O	CC(=CCCC(C)(C=C)O)C	CDOSHBSSFJOMGT-SNVBAGLBSA-N	No	2.7	154.136	0
53741002	PPOH			C15H18O3	C#CCOC1=CC=CC=C1CCCCCC(=O)O	CUNYTKVXYZYERK-UHFFFAOYSA-N	No	3.2	246.126	0
443773	Dioncophylline A	C12336		C24H27NO3	CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)O	MXIZZLBQRBAZEX-HUUCEWRRSA-N	No	5	377.199	0
16760627	N-Benzoylstaurosporine			C35H30N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC	BMGQWWVMWDBQGC-UHFFFAOYSA-N	No	4.8	570.227	0
15184	MITOPODOZIDE			C24H30N2O8	CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO	CPTIBDHUFVHUJK-UHFFFAOYSA-N	No	1.8	474.2	0
137267366	Prerapamycin			C48H73NO12	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)CC(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)O)O)C)C)O)C)C)C)O	BHQKIJCLSZXHNJ-JCZMDRMUSA-N	No	5	855.513	0
66643626	l-proline l-serine			C8H16N2O5	C1CC(NC1)C(=O)O.C(C(C(=O)O)N)O	VOOGILFUHUXBEV-ZBRNBAAYSA-N	Yes	NA	220.106	0
129670656	2,2,4,4,5,5-hexachlorobiphenyl			C12H8Cl6	C1C(C(=CC(C1(Cl)Cl)(Cl)Cl)C2=CC=CC=C2)(Cl)Cl	JFHPXUVLBGAWNP-UHFFFAOYSA-N	No	5.4	363.873	0
129651510	tetrahydrodaidzein			C15H14O4	C1CC2=C(C(COC2=CC1=O)C3=CC=C(C=C3)O)O	QFXXJMITDXIRBB-UHFFFAOYSA-N	No	1.1	258.089	0
11766306	UNII-832WQ5SR9W			C34H54N12O14S2	CC(C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CS)N	NECLVMNXEDDNTI-NZQCIUDGSA-N	No	-8.1	918.332	0
9897149	CHEMBL194556			C41H57NO14	CC1=C2C(=O)C(=C(C(C(C(C2(C)C)(CC1OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C3=CC=CC=C3)C4(COC4CCO)OC(=O)C)C)O	UKFDBDGJFYRBHE-FKGSWUQWSA-N	No	3.4	787.378	0
86511	Cholesteryl oleyl carbonate			C46H80O3	CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	XMPIMLRYNVGZIA-UHFFFAOYSA-N	No	17.4	680.611	0
6918602	Relacatib	D06634		C27H32N4O6S	CC1CCC(C(=O)CN1S(=O)(=O)C2=CC=CC=N2)NC(=O)C(CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3	BWYBBMQLUKXECQ-GIVPXCGWSA-N	No	3.9	540.204	0
6126	DIPHEMANIL METHYLSULFATE	D06878		C21H27NO4S	C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=O)(=O)[O-]	BREMLQBSKCSNNH-UHFFFAOYSA-M	Yes	NA	389.166	0
1752534	2,2,3,3,4,4-hexafluorobutanoic Acid			C4H2F6O2	C(C(C(C(=O)O)(F)F)(F)F)(F)F	ACPUHIQZFSBBGQ-UHFFFAOYSA-N	No	2	195.996	0
101723148	potassium amoxicillin			C16H18KN3O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)[O-])N)C(=O)O)C.[K+]	DTXLQBBSILDHOI-YWUHCJSESA-M	Yes	NA	403.06	0
124202113	glutamyl-cysteine			C8H13N2O5S-	C(CC(=O)[O-])C(C(=O)NC(CS)C(=O)O)N	PABVKUJVLNMOJP-UHFFFAOYSA-M	No	-3.2	249.055	-1
9870904	Ro-26-2198			C26H34F6O3	CC(CC=CC(C(F)(F)F)(C(F)(F)F)O)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	MCDFCBSAKWEQJL-DWXDXAMSSA-N	No	5.2	508.241	0
21589055	Iboluteine			C20H26N2O2	CCC1CC2CC3C1N(C2)CCC34C(=O)C5=C(N4)C=CC(=C5)OC	DQOMBBVESFBJLX-VXLUQLENSA-N	No	3.5	326.199	0
193302	12,13-Dimethoxyibogamine			C21H28N2O2	CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC	VLOWUTVRYMTRJO-HHNICDRHSA-N	No	3.9	340.215	0
3269785	264889-14-7			C21H17BN2O2	B(C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4)(O)O	KFGBWLBFPUKKHT-UHFFFAOYSA-N	No	NA	340.138	0
135409535	Nolatrexed dihydrochloride			C14H14Cl2N4OS	CC1=C(C2=C(C=C1)N=C(NC2=O)N)SC3=CC=NC=C3.Cl.Cl	PJKVJJYMWOCLIJ-UHFFFAOYSA-N	Yes	NA	356.027	0
135464490	DIGUANOSINE-PENTAPHOSPHATE		HMDB0001380	C20H29N10O24P5	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N	RELSGTOCAPVUGP-DTFXMBEISA-N	No	-11.1	948.004	0
439323	Streptidine	C00837		C8H18N6O4	C1(C(C(C(C(C1O)O)O)N=C(N)N)O)N=C(N)N	MSXMXWJPFIDEMT-XGNJAFTASA-N	No	-5.5	262.139	0
5318645	isorhamnetin-3-O-glucoside			C22H22O12	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	CQLRUIIRRZYHHS-LFXZADKFSA-N	No	0.7	478.111	0
170484	2-Fucosyllactose		HMDB0002098	C18H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C(CO)O)C(C(C=O)O)O)CO)O)O)O)O)O	HWHQUWQCBPAQQH-BWRPKUOHSA-N	No	-6.1	488.174	0
154656	CCRIS 8205			C22H18O4	C1=CC=C2C(=C1)C(C(C3=C2C=C4C=CC5=C(C4=C3)C=CC(C5O)O)O)O	YQINXCSNGCDFCQ-CMOCDZPBSA-N	No	1.7	346.121	0
1794426	3-O-caffeoyl-D-quinic acid			C16H17O9-	C1C(C(C(CC1(C(=O)[O-])O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	CWVRJTMFETXNAD-JUHZACGLSA-M	No	0.2	353.087	-1
7714	Gamma-undecalactone		HMDB0038311	C11H20O2	CCCCCCCC1CCC(=O)O1	PHXATPHONSXBIL-UHFFFAOYSA-N	No	3.3	184.146	0
136330850	triazolopiperazine			C4H7N5	C1CNC2=NNN=C2N1	GAVMRTMJEVMRGR-UHFFFAOYSA-N	No	0	125.07	0
16760466	GGTI-297			C26H31N3O3S	CC(C)CC(C(=O)[O-])NC(=O)C1=C(C=C(C=C1)NCC(CS)[NH3+])C2=CC=CC3=CC=CC=C32	PKMVDYSKPDHRLR-KOSHJBKYSA-N	No	3.2	465.209	0
3083593	Chamazulene carboxylic acid			C15H16O2	CC1=C2C=CC(=C2C=C(C=C1)C(C)C(=O)O)C	VEHBLYQIKWPOQM-NSHDSACASA-N	No	3.7	228.115	0
9988	ETHYL FLUOROACETATE			C4H7FO2	CCOC(=O)CF	VCYZVXRKYPKDQB-UHFFFAOYSA-N	No	0.9	106.043	0
6918101	Sertum			C23H36N2O11	CC(C)(C)NCC(COC1=CC=CC2=C1CCN(C2)C=O)O.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O	DKLSJUMHEGAAAE-UHFFFAOYSA-N	Yes	NA	516.232	0
156417	Cethromycin			C42H59N3O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=CC4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C	PENDGIOBPJLVBT-AMXFZXBBSA-N	No	5.4	765.42	0
95168	Osajin	C10511		C25H24O5	CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC=C(C=C4)O)O)C	DCTLJGWMHPGCOS-UHFFFAOYSA-N	No	5.9	404.162	0
97720	2-Chloromandelic acid			C8H7ClO3	C1=CC=C(C(=C1)C(C(=O)O)O)Cl	RWOLDZZTBNYTMS-UHFFFAOYSA-N	No	1.5	186.008	0
247831	2-[(2-chlorophenyl)amino]acetic acid			C8H8ClNO2	C1=CC=C(C(=C1)NCC(=O)O)Cl	NSDVLRONTCKCPY-UHFFFAOYSA-N	No	2.1	185.024	0
11427178	16856-18-1			C11H20N4O7	C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(=O)C(=O)O	PGRNZHOQVAPMFX-WCCKRBBISA-N	Yes	NA	320.133	0
154084	Potassium diazoacetate			C2HKN2O2	C(=[N+]=[N-])C(=O)[O-].[K+]	AFCDWXRWJLKTOV-UHFFFAOYSA-M	Yes	NA	123.968	0
16573	N-Methyllaurotetanine			C20H23NO4	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC	ZFLRVRLYWHNAEC-AWEZNQCLSA-N	No	3	341.163	0
10042942	Predicentrine			C20H23NO4	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)O	OUTYMWDDJORZOH-AWEZNQCLSA-N	No	3	341.163	0
10361612	N-Allylsecoboldine			C22H25NO4	CN(CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)O)OC)O)CC=C	YNBWUYOUFROCCL-UHFFFAOYSA-N	No	4.6	367.178	0
23676755	207233-91-8			C3H9NaO4S3	C(C(CS(=O)(=O)[O-])S)S.O.[Na+]	XMUHNMQFDVIWGU-UHFFFAOYSA-M	Yes	NA	227.956	0
22168417	methoxytriazine			C4H5N3O	COC1=NN=NC=C1	PRFAXWWHJWIUPI-UHFFFAOYSA-N	No	-0.4	111.043	0
15359	Atraton	C19098		C9H17N5O	CCNC1=NC(=NC(=N1)OC)NC(C)C	PXWUKZGIHQRDHL-UHFFFAOYSA-N	No	2.7	211.143	0
36584	TERBUMETON	C18768		C10H19N5O	CCNC1=NC(=NC(=N1)OC)NC(C)(C)C	BCQMBFHBDZVHKU-UHFFFAOYSA-N	No	3.1	225.159	0
33443	SECBUMETON	C19106		C10H19N5O	CCC(C)NC1=NC(=NC(=N1)NCC)OC	ZJMZZNVGNSWOOM-UHFFFAOYSA-N	No	3.2	225.159	0
16133792	AC 187			C127H205N37O40	CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC4=CNC=N4)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C	ZLFXHYNEZYAYPG-AABHONRUSA-N	No	-13.2	2889.518	0
9509	1,3-Bis(4-nitrophenyl)urea			C13H10N4O5	C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	JEZZOKXIXNSKQD-UHFFFAOYSA-N	No	2.1	302.065	0
54155	C 2003			C19H32ClNO2	CCCC(C)C(C1=CC=CC=C1)C(=O)OCC[NH+](CC)CC.[Cl-]	SMEIVNGBAHZRLN-UHFFFAOYSA-N	Yes	NA	341.212	0
13991616	Deaminoneuraminic Acid	C20934		C9H16O9	C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)O)O	CLRLHXKNIYJWAW-QBTAGHCHSA-N	No	-3.5	268.079	0
148189	Irofulven	D04614		C15H18O3	CC1=C(C2=C(C3(CC3)C(C(=O)C2=C1)(C)O)C)CO	NICJCIQSJJKZAH-AWEZNQCLSA-N	No	-0.2	246.126	0
176597	Quinoside D			C47H74O18	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C	BAJBCZHVQXVBMJ-PQLKQRIHSA-N	No	2.8	926.488	0
153980	TAK-603			C25H26N4O6	CCOC(=O)C1=C(C2=CC(=C(C=C2N=C1CN3C=NC=N3)OC)OC)C4=CC(=C(C=C4)OC)OC	CLQRMSBSMHXMMC-UHFFFAOYSA-N	No	3.6	478.185	0
10056458	6-Hydroxytaxol			C47H51NO15	CC1=C2C(C(=O)C3(C(C(C(C2(C)C)(CC1OC(=O)C(C(C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)C7(COC7C(C3O)O)OC(=O)C)C)OC(=O)C	NDCWHEDPSFRTDA-FJMWQILYSA-N	No	1.5	869.326	0
10176413	2,2,3,3-TETRAMETHYLCYCLOPROPANECARBONYLUREA			C9H16N2O2	CC1(C(C1(C)C)C(=O)NC(=O)N)C	KJBMJZDWDYSUGY-UHFFFAOYSA-N	No	1.4	184.121	0
23672655	analite			AlNaO6Si2	[O-][Si](=O)O[Al]1O[Si](=O)O1.[Na+]	URGAHOPLAPQHLN-UHFFFAOYSA-N	Yes	NA	201.895	0
167468	triisopropylsilyl acrylate			C12H24O2Si	CC(C)[Si](C(C)C)(C(C)C)OC(=O)C=C	PQSIXYSSKXAOFE-UHFFFAOYSA-N	No	NA	228.155	0
22178578	SCHEMBL5074786			C22H35IO2	CCCCCCCCCCCCC(C)C(C1=CC=C(C=C1)I)C(=O)O	YOGCLDWIGCDAAU-UHFFFAOYSA-N	No	9.4	458.168	0
2842253	MLS000106215			C19H18N4O	C1COCCN1C2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4	XAYFWWVZSYKDIS-UHFFFAOYSA-N	No	2.6	318.148	0
2321431	MLS000081884			C16H16FN5S	CC1=CC(=NC(=N1)N2C(=C(C(=N2)C)SC3=CC=C(C=C3)F)N)C	UHKSHIBWGZYKCL-UHFFFAOYSA-N	No	3.5	329.111	0
9964020	UNII-FQR7P879JZ			C98H190N3O17P	CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NCCOC1C(C(C(C(O1)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.CCN(CC)CC	QOFRNSMLZCPQKL-KTIIIUPTSA-N	Yes	NA	1713.387	0
15738105	3,4'-dibromodiphenyl ether			C12H8Br2O	C1=CC(=CC(=C1)Br)OC2=CC=C(C=C2)Br	BGPOVBPKODCMMN-UHFFFAOYSA-N	No	4.8	327.892	0
11304576	N-demethylpuqietinone			C27H45NO2	CC1CCC(NC1)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)O)C)C	UUCQCKZTFQEWEI-IVJVQQFWSA-N	No	5.7	415.345	0
127202	Hupeheninoside			C33H55NO7	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C	YPEOJRRZBDHCLW-UHFFFAOYSA-N	No	4	577.398	0
102062796	Ebeiedinone			C27H43NO2	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)C	MWBJDDYEYGDWCZ-PZCFKJIRSA-N	No	5.3	413.329	0
127203	Yibeinoside A			C33H53NO7	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)C	KZQBVJMJOSOUQU-UHFFFAOYSA-N	No	3.7	575.382	0
64172	AT-584			C18H26BrCl2N5O	C1N2CN3CN1C[N+](C2)(C3)CC(=O)C4=CC=C(C=C4)N(CCCl)CCCl.[Br-]	NPZCJJUTUDMOHU-UHFFFAOYSA-M	Yes	NA	477.07	0
477670	Olamufloxacin			C20H23FN4O3	CC1=C(C(=C(C2=C1N(C=C(C2=O)C(=O)O)C3CC3)N)F)N4CC(C5(C4)CC5)N	LEILBPMISZFZQK-GFCCVEGCSA-N	No	-0.3	386.175	0
132069341	DCBPy			C36H23N3O	C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC(=C(C=C4)N5C6=CC=CC=C6C7=CC=CC=C75)C(=O)C8=CC=NC=C8	PJBNUMKDKQMUMD-UHFFFAOYSA-N	No	8.3	513.184	0
7010499	H-LYS-ILE-OH			C12H25N3O3	CCC(C)C(C(=O)O)NC(=O)C(CCCCN)N	FMIIKPHLJKUXGE-GUBZILKMSA-N	No	-3.2	259.19	0
3025730	BM 20			C16H26N4O2S2	CCNC(=S)NS(=O)(=O)C1=C(C=CN=C1)NC2CCCCCCC2	HACAXCYSHKSNPR-UHFFFAOYSA-N	No	3.8	370.15	0
92265	Matricin	C09499		C17H22O5	CC1C2C(CC(=C3C=CC(C3C2OC1=O)(C)O)C)OC(=O)C	SYTRJRUSWMMZLV-VQGWEXQJSA-N	No	1	306.147	0
5901612	3-Benzylidene camphor			C17H20O	CC1(C2CCC1(C(=O)C2=CC3=CC=CC=C3)C)C	OIQXFRANQVWXJF-ACCUITESSA-N	No	4.1	240.151	0
5320835	Quercetin 3,4'-diglucoside			C27H30O17	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	RPVIQWDFJPYNJM-DEFKTLOSSA-N	No	-1.4	626.148	0
443937	Solifenacin succinate			C27H32N2O6	C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5.C(CC(=O)O)C(=O)O	RXZMMZZRUPYENV-DZSUWJOWSA-N	Yes	NA	480.226	0
165868	Nickel phosphate			Ni3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ni+2].[Ni+2].[Ni+2]	AFYAQDWVUWAENU-UHFFFAOYSA-H	Yes	NA	365.708	0
10970860	Levofloxacin N-oxide			C18H20FN3O5	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC[N+](CC4)(C)[O-])F)C(=O)O	MVLAUMUQGRQERL-JTQLQIEISA-N	No	1.3	377.139	0
10958963	Desmethyl levofloxacin			C17H18FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCNCC4)F)C(=O)O	WKRSSAPQZDHYRV-VIFPVBQESA-N	No	-0.9	347.128	0
71749775	Levofloxacin Glucuronide			C24H28FN3O10	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O	GACUZKDACXKMSN-VVQRKAEQSA-N	No	-2.5	537.176	0
154575	Piclamilast	D05474		C18H18Cl2N2O3	COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3	RRRUXBQSQLKHEL-UHFFFAOYSA-N	No	4.2	380.069	0
23667657	Sodium perfluorooctanoate			C8F15NaO2	C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[Na+]	LWHQXUODFPPQTL-UHFFFAOYSA-M	Yes	NA	435.956	0
6993069	583-89-1			C10H20N2O4S2	CCOC(=O)C(CSSCC(C(=O)OCC)N)N	CIKFAVCRANPUES-YUMQZZPRSA-N	No	-0.3	296.086	0
9908389	BB-1101			C21H31N3O4	CC(C)CC(C(CC=C)C(=O)NO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC	GKHRDWHFKKUYAX-KSZLIROESA-N	No	2.4	389.231	0
9847059	DEVD-CHO			C18H28N4O10	CC(C)C(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N	ZMZRKOASUWINDA-VEABSNGSSA-N	No	-5.1	460.181	0
5320022	Nasunin			C42H47ClO23	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O.[Cl-]	OUUYNFWYLXMNQZ-HNPHZNNWSA-N	Yes	NA	954.22	0
44256883	Delphinidin 3-O-beta-D-glucopyranoside			C21H21O12+	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O	XENHPQQLDPAYIJ-NLJKCSIRSA-O	No	NA	465.103	1
23674746	Fandosentan potassium	D04128		C25H17F3KNO6S	CCC1=C2C(=CC(=C1)C3=C(N(S(=O)(=O)C4=CC=CC=C43)C5=CC=CC=C5C(F)(F)F)C(=O)[O-])OCO2.[K+]	MZWCHWWQSPPZRH-UHFFFAOYSA-M	Yes	NA	555.037	0
17259	Hexyl acrylate			C9H16O2	CCCCCCOC(=O)C=C	LNMQRPPRQDGUDR-UHFFFAOYSA-N	No	3.4	156.115	0
11957558	(RS)-AMPA hydrobromide			C7H11BrN2O4	CC1=C(C(=O)NO1)CC(C(=O)O)N.Br	KUAHVIUZGLGASU-UHFFFAOYSA-N	Yes	NA	265.99	0
5313634	Diarachidonoylphosphatidylcholine			C48H81NO8P+	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	LZLVZIFMYXDKCN-QJWFYWCHSA-O	No	11.9	830.57	1
18597	4-Isopropyl-3-methylphenol	C14741		C10H14O	CC1=C(C=CC(=C1)O)C(C)C	IJALWSVNUBBQRA-UHFFFAOYSA-N	No	3	150.104	0
9508	108-79-2			C6H8N2O	CC1=CC(=NC(=O)N1)C	WHEQVHAIRSPYDK-UHFFFAOYSA-N	No	0	124.064	0
11754	Cholesterone			C27H44O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C	GGCLNOIGPMGLDB-UHFFFAOYSA-N	No	8.2	384.339	0
71422854	916163-74-1			C28H51N9O7	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)O)N	PRBUBNQQNJKHOP-PXQJOHHUSA-N	No	-4.4	625.391	0
9852364	NC-1900			C25H41N11O9	C1CC(N(C1)C(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C2CCC(=O)N2)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	ZUKYEQRWBONAMM-QXKUPLGCSA-N	No	-6.5	639.309	0
5362585	Glyceryl behenate		HMDB0032296	C25H50O4	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O	OKMWKBLSFKFYGZ-UHFFFAOYSA-N	No	9.6	414.371	0
18746	NICKEL CARBONATE			CNiO3	C(=O)([O-])[O-].[Ni+2]	ZULUUIKRFGGGTL-UHFFFAOYSA-L	Yes	NA	117.92	0
17319	PIPERYLONE			C17H23N3O	CCC1=C(NN(C1=O)C2CCN(CC2)C)C3=CC=CC=C3	LBFGQUCAQWAFNN-UHFFFAOYSA-N	No	3	285.184	0
7598	102-14-7		HMDB0060758	C10H11NO3	C1=CC=C(C=C1)NC(=O)CCC(=O)O	KTFGFGGLCMGYTP-UHFFFAOYSA-N	No	0.6	193.074	0
67940	1,1,1,2,3,3,3-Heptafluoropropane	D10216		C3HF7	C(C(F)(F)F)(C(F)(F)F)F	YFMFNYKEUDLDTL-UHFFFAOYSA-N	No	2.9	169.997	0
133621	Imiloxan			C14H16N2O2	CCN1C=CN=C1CC2COC3=CC=CC=C3O2	UXABARREKCJULM-UHFFFAOYSA-N	No	2.1	244.121	0
91106693	3-(4-carboxybenzylidene)-6-hydroxycamphor			C18H20O4	CC1(C2CC(C1(C(=O)C2=CC3=CC=C(C=C3)C(=O)O)C)O)C	YIGAUUYAYZNMIO-UHFFFAOYSA-N	No	2.5	300.136	0
88737871	3-(4-carboxybenzylidene)camphor			C18H20O3	CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)C(=O)O)C)C	HMSMJOAPDYWJND-RAXLEYEMSA-N	No	3.7	284.141	0
6434217	Enzacamene			C18H22O	CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C	HEOCBCNFKCOKBX-SDNWHVSQSA-N	No	4.5	254.167	0
9705	NSC123019			C22H28Cl2N2	C1CC(CCC1CNCC2=CC=CC=C2Cl)CNCC3=CC=CC=C3Cl	RZRPZWGIOOZIBE-UHFFFAOYSA-N	No	5.3	390.163	0
3080786	37149-18-1			C10H18NO3	CC1(CC(CC(N1[O])(C)C)C(=O)O)C	CYQGCJQJIOARKD-UHFFFAOYSA-N	No	-1.3	200.129	0
9916436	L-826141			C25H19F10NO4	CC1=C(C=C[N+](=C1)[O-])CC(C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)C3=CC(=C(C=C3)OC(F)F)OC(F)F	QJLFNDIEDQOREP-UHFFFAOYSA-N	No	6.9	587.115	0
22173653	MMA MA			C9H14O4	CC(=C)C(=O)OC.COC(=O)C=C	NXMXPVQZFYYPGD-UHFFFAOYSA-N	Yes	NA	186.089	0
6593	DICHLOROACETYL CHLORIDE	C14867		C2HCl3O	C(C(=O)Cl)(Cl)Cl	FBCCMZVIWNDFMO-UHFFFAOYSA-N	No	2.1	145.909	0
77772	Dichloroacetic anhydride			C4H2Cl4O3	C(C(=O)OC(=O)C(Cl)Cl)(Cl)Cl	RQHMQURGSQBBJY-UHFFFAOYSA-N	No	2.6	239.873	0
10044510	Cloricromene acid			C18H22ClNO5	CCN(CC)CCC1=C(C2=C(C(=C(C=C2)OCC(=O)O)Cl)OC1=O)C	GOYNERBEQCYGJS-UHFFFAOYSA-N	No	0.8	367.119	0
11280982	campest-5-en-3-one			C28H46O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C	ATIPVUGMJZAJPC-IMUDCKKOSA-N	No	8.4	398.355	0
13388323	1H-1,2,3-triazole-4-carboxamide			C3H4N4O	C1=NNN=C1C(=O)N	OSKSVLBJJXQUPI-UHFFFAOYSA-N	No	-1.2	112.039	0
124404	3-(2-Furoyl)quinoline-2-carboxaldehyde			C15H9NO3	C1=CC=C2C(=C1)C=C(C(=N2)C=O)C(=O)C3=CC=CO3	PNCHURHVMDRFTR-UHFFFAOYSA-N	No	2.7	251.058	0
19937966	SCHEMBL6687050			C16H10O10S3	C1=CC2=C3C(=C(C(=C2S(=O)(=O)O)O)S(=O)(=O)O)C=CC4=C(C=CC1=C43)S(=O)(=O)O	ZHHHRTSFEPKGLX-UHFFFAOYSA-N	No	1.5	457.944	0
135422963	FPFS-410			C19H13N3OS	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)C=C3C(=O)NC(=NC#N)S3	GUEGOJAQAFJEKE-FIVAMUJUSA-N	No	4.8	331.078	0
137178670	2-(N-cyanoimino)-5-{(e)-4-styrylbenzylidene}-4-oxothiazolidine			C19H13N3OS	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)C=C3C(=O)NC(=NC#N)S3	GUEGOJAQAFJEKE-QEQWOOGVSA-N	No	4.8	331.078	0
137329	Aggrenox			C33H48N8O8	CC(=O)OC1=CC=CC=C1C(=O)O.C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO	NOHUXXDTQJPXSB-UHFFFAOYSA-N	Yes	NA	684.36	0
129630733	glyceroltrierucate			C69H128O9	CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)(C(O)(OC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC)O	AUVCEKDXNLRIJZ-IUPFWZBJSA-N	No	26.8	1100.956	0
72941733	NeoTect			C65H96N16O12S2Tc	CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C)CCSCC(=O)NCC(C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)N)N.[Tc]	MCEOYGQHDKBYFT-KTABZWLNSA-N	Yes	NA	1454.591	0
16134115	Uperin 3.6			C86H139N23O20	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(C(C)C)NC(=O)CN	NMYWNRXIMLMQEQ-LNZTUMAESA-N	No	-3.3	1814.057	0
10823	3-ETHYLPYRIDINE		HMDB0029734	C7H9N	CCC1=CN=CC=C1	MFEIKQPHQINPRI-UHFFFAOYSA-N	No	1.7	107.073	0
164671	Ergocorninine			C31H39N5O5	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	UJYGDMFEEDNVBF-XJUOHTAZSA-N	No	2.4	561.295	0
7067483	Ergocristinine			C35H39N5O5	CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C	HEFIYUQVAZFDEE-NASJTFDLSA-N	No	3	609.295	0
151466	Thioglucose			C6H12O5S	C(C(C(C(C(C=S)O)O)O)O)O	ABXYOVCSAGTJAC-JGWLITMVSA-N	No	-2.3	196.041	0
92130	Dibenzalhydrazine			C14H12N2	C1=CC=C(C=C1)C=NN=CC2=CC=CC=C2	CWLGEPSKQDNHIO-UHFFFAOYSA-N	No	3.3	208.1	0
13023332	(s)-carazolol			C18H22N2O2	CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O	BQXQGZPYHWWCEB-ZDUSSCGKSA-N	No	3.6	298.168	0
92256	tris(4-chlorophenyl)methane			C19H13Cl3	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)Cl	WAGIESWOTQOLJS-UHFFFAOYSA-N	No	7.3	346.008	0
4437430	1-cyclohexyl-3-dodecylurea			C19H38N2O	CCCCCCCCCCCCNC(=O)NC1CCCCC1	POEWFBSYPFIYSK-UHFFFAOYSA-N	No	6.8	310.298	0
22978774	CUDA			C19H36N2O3	C1CCC(CC1)NC(=O)NCCCCCCCCCCCC(=O)O	HPTJABJPZMULFH-UHFFFAOYSA-N	No	5	340.273	0
3534982	3'-Hydroxyflavanone	C15204		C15H12O3	C1C(OC2=CC=CC=C2C1=O)C3=CC(=CC=C3)O	JVSPTYZZNUXJHN-UHFFFAOYSA-N	No	2.5	240.079	0
165506	4'-Hydroxyflavanone	"C14241;C19896"		C15H12O3	C1C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O	ZLHVIYHWWQYJID-UHFFFAOYSA-N	No	2.8	240.079	0
101382377	Thiencynonate			C20H29NO3S	CN1CC2CCCC(C1)C2OC(=O)C(C3CCCC3)(C4=CC=CS4)O	HWOPJWQXNMXFQJ-YNCRUDOASA-N	No	3.9	363.187	0
3030070	AP 29			C24H30N2O4	CCC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=CC=CC(=C3)CC	HJWBDYCDHXXXLC-UHFFFAOYSA-N	No	4	410.221	0
519332	2-Aminoquinazoline			C8H7N3	C1=CC=C2C(=C1)C=NC(=N2)N	CZAAKPFIWJXPQT-UHFFFAOYSA-N	No	1.3	145.064	0
71749303	SBE-beta-CD			C42H70O35	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O	WHGYBXFWUBPSRW-DLQLNTFASA-N	No	-15	1134.37	0
4736915	3-amino-2-quinoxalinecarbonitrile			C9H6N4	C1=CC=C2C(=C1)N=C(C(=N2)N)C#N	LJOCOFBYDAMSSV-UHFFFAOYSA-N	No	1.5	170.059	0
135426746	23190-84-3			C9H6N4O2	C1=CC=C2C(=C1)[N+](=C(C(=[N+]2[O-])N)C#N)[O-]	ZGVCESZATUMTIM-UHFFFAOYSA-N	No	-0.5	202.049	0
136756171	TX-402			C9H6N4O2-	C1=CC=C2C(=C1)N(C(=C=[N-])C(=N)N2[O])O	LVTKAYBCIBYVPJ-UHFFFAOYSA-N	No	0.7	202.049	-1
86032248	SCHEMBL6240985			C26H46O3S2	CCCCCCCCCCSCC1=C(C(=O)OC1=O)CSCCCCCCCCCC	ONXDJOMDMBIYJQ-UHFFFAOYSA-N	No	9.8	470.289	0
57058089	thienopyridone			C7H5NOS	C1=CC2=C(C=CS2=O)N=C1	PLFPURRZLGMMCI-UHFFFAOYSA-N	No	0.4	151.009	0
71773143	beta-Amyloid (1-42) human			C203H311N55O60S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CC3C=NC=N3)NC(=O)C(CC4C=NC=N4)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC6C=NC=N6)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)N	XPESWQNHKICWDY-QYFPAAMGSA-N	No	-13.7	4513.276	0
23684570	Sodium N-(N-choloylglycyl)taurinate			C28H47N2NaO8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	PUODKHBECQMSKY-FQKBTHBQSA-M	Yes	NA	594.295	0
20037170	ammonia hypochlorite			ClH4NO	N.OCl	KBKZYWOOZPIUJT-UHFFFAOYSA-N	Yes	NA	68.998	0
12505	N-Chloro-p-benzoquinoneimine			C6H4ClNO	C1=CC(=O)C=CC1=NCl	ITUYMTWJWYTELW-UHFFFAOYSA-N	No	1.3	140.998	0
100952059	TA-0201			C27H28BrN5NaO5S+	CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=[NH+]3)Br)N=S(=O)(C4=CC=C(C=C4)C(C)(C)CO)[O-].[Na+]	XZAJEZRCZRZIQI-UHFFFAOYSA-N	Yes	NA	636.089	1
108076	(1r,3as,3br,5as,8r,8as,8bs,10as)-1,7-diethynyl-8a,10a-dimethylhexadecahydrodicyclopenta[a,f]naphthalene-1,8-diyl dipropanoate			C28H38O4	CCC(=O)OC1C(CC2C1(C3CCC4(C(C3CC2)CCC4(C#C)OC(=O)CC)C)C)C#C	UAHPFFLSKIVKQH-LXCYVFLQSA-N	No	5.8	438.277	0
690102	cyclopentanone thiosemicarbazone			C6H11N3S	C1CCC(=NNC(=S)N)C1	PKHFATUAFMXAKP-UHFFFAOYSA-N	No	0.2	157.067	0
117963	(+)-bupivacaine			C18H28N2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	LEBVLXFERQHONN-MRXNPFEDSA-N	No	3.4	288.22	0
407334	hexacyanocobalt			C6CoN6-6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Co]	RKBAPHPQTADBIK-UHFFFAOYSA-N	Yes	NA	214.952	-6
16760337	Z-LLY-FMK			C30H40FN3O6	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)CF)NC(=O)C(CC(C)C)NC(=O)OCC2=CC=CC=C2	JCRSHQCFRMCMOC-UHFFFAOYSA-N	No	5.3	557.29	0
6918315	Soblidotin			C39H67N5O6	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NCCC2=CC=CC=C2)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	DZMVCVHATYROOS-ZBFGKEHZSA-N	No	5.2	701.509	0
9810929	Dolastatin 10			C42H68N6O6S	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	OFDNQWIFNXBECV-VFSYNPLYSA-N	No	5.8	784.492	0
115262	PhGA			C13H13NO7	C1=CC=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O	QIWKCQDJZPRXNS-VIFPVBQESA-N	No	0.2	295.069	0
188920	Attophos			C14H9N2O4PS2	C1=CC=C2C(=C1)N=C(S2)C3=NC4=C(S3)C=C(C=C4)OP(=O)(O)O	BTKMJKKKZATLBU-UHFFFAOYSA-N	No	2.9	363.974	0
442753	Knipholone	C10365		C24H18O8	CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)OC)C(=O)C)O)C(=O)C4=C(C2=O)C(=CC=C4)O)O	DUENHQWYLVQDQK-UHFFFAOYSA-N	No	4.2	434.1	0
76668	3204-68-0			C15H18ClN	C[N+](C)(CC1=CC=CC=C1)C2=CC=CC=C2.[Cl-]	QLRKASHXFNIPLZ-UHFFFAOYSA-M	Yes	NA	247.113	0
3008318	149022-18-4			C29H50N2O3	CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O	OFBANDBMHLEMFA-XRKRLSELSA-N	No	7.4	474.382	0
9548753	19-Norandrosterone			C18H28O2	CC12CCC3C4CCC(CC4CCC3C1CCC2=O)O	UOUIARGWRPHDBX-CQZDKXCPSA-N	No	3.3	276.209	0
14009228	19-Noretiocholanolone		HMDB0005886	C18H28O2	CC12CCC3C4CCC(CC4CCC3C1CCC2=O)O	UOUIARGWRPHDBX-DHMVHTBWSA-N	No	3.3	276.209	0
152464	3,4-Dimethylhippuric acid			C11H13NO3	CC1=C(C=C(C=C1)C(=O)NCC(=O)O)C	ZDHXVMSVUHHHAE-UHFFFAOYSA-N	No	1.5	207.09	0
227042	Cholest-4-en-3-ol			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C	UIMGHSAOLFTOBF-UHFFFAOYSA-N	No	8.6	386.355	0
119183	TaClo			C12H11Cl3N2	C1CNC(C2=C1C3=CC=CC=C3N2)C(Cl)(Cl)Cl	DPPAKKMPHBZNQA-UHFFFAOYSA-N	No	3.4	287.999	0
153963	150304-08-8	C14376		C12H6Cl4O	C1=CC(=C(C=C1O)Cl)C2=C(C=C(C=C2Cl)Cl)Cl	QNOGRXAVIRHWCY-UHFFFAOYSA-N	No	5.7	307.914	0
135804001	Aztreonam lysine	D06558		C19H31N7O10S2	CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=[NH+]2)N.C(CCN)CC(C(=O)O)N	KPPBAEVZLDHCOK-JHBYREIPSA-N	Yes	NA	581.157	0
8189	Triglyme			C8H18O4	COCCOCCOCCOC	YFNKIDBQEZZDLK-UHFFFAOYSA-N	No	-0.5	178.121	0
16132338	Antibiotic A 16686			C106H170ClN21O30	CCCC=CC=CC(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C1CCC(CC1)O)C(=O)NC(CCCN)C(=O)NC(C(C)O)C(=O)NC(C2CCC(CC2)O)C(=O)NC(C3CCC(CC3)O)C(=O)NC(C(C)O)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCN)C(=O)NC(C5CCC(CC5)O)C(=O)NC(C(C)O)C(=O)NC(C6CCC(CC6)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C7CCC(C(C7)Cl)O)C(=O)O	FSBZBQUUCNYWOK-YIOPJBSBSA-N	No	-4.8	2253.214	0
6537488	5-(Hydroxymethyl-2-furoyl)glycine			C8H9NO5	C1=C(OC(=C1)C(=O)NCC(=O)O)CO	HBULKUDERNWOBN-UHFFFAOYSA-N	No	-0.7	199.048	0
183793	NP-EGTA			C20H25K4N3O12+2	C1=CC=C(C(=C1)C(COCCOCCN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-])[N+](=O)[O-].[K+].[K+].[K+].[K+]	UFZDGCQSBBSEHV-UHFFFAOYSA-L	Yes	NA	654.999	2
9798374	6-Chloro-2-(4-chlorobenzoyl)indol-3-acetic acid			C17H11Cl2NO3	C1=CC(=CC=C1C(=O)C2=C(C3=C(N2)C=C(C=C3)Cl)CC(=O)O)Cl	YDQDBRSFDWZTGQ-UHFFFAOYSA-N	No	4.4	347.012	0
12765429	Theophylline sodium			C7H7N4NaO2	CN1C2=C(C(=O)N(C1=O)C)[N-]C=N2.[Na+]	QVGLHVDBDYLFON-UHFFFAOYSA-M	Yes	NA	202.047	0
23663537	THEOPHYLLINE SODIUM GLYCINATE	D06104		C9H12N5NaO4	CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(C(=O)[O-])N.[Na+]	AIJQWRAOMFRHTQ-UHFFFAOYSA-M	Yes	NA	277.079	0
9852289	Cbz-Ile-Glu(OtBu)-Ala-Leu			C32H50N4O9	CCC(C)C(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)OCC1=CC=CC=C1	FMQSTLCJCFCVFD-OAMWMJSBSA-N	No	4.1	634.358	0
8033	Di-tert-butyl peroxide			C8H18O2	CC(C)(C)OOC(C)(C)C	LSXWFXONGKSEMY-UHFFFAOYSA-N	No	2.1	146.131	0
131770022	beta-noroxycodol		HMDB0061075	C17H21NO4	COC1=C2C3=C(CC4C5(C3(CCN4)C(O2)C(CC5)O)O)C=C1	KFWOOLJUSYSBAD-SGPGVZRMSA-N	No	-1.3	303.147	0
21779240	6beta-Oxymorphol		HMDB0061076	C17H21NO4	CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O	AABLHGPVOULICI-LQPBRMSDSA-N	No	-1.1	303.147	0
135742439	3-NITRO-1H-INDAZOLE			C7H5N3O2	C1=CC2=C(NN=C2C=C1)[N+](=O)[O-]	OWIRCRREDNEXTA-UHFFFAOYSA-N	No	1.7	163.038	0
9897305	CHEMBL261936			C37H67N9O11	CCC(C)C(C(=O)NCC(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(C)N	NEHKZPHIKKEMAZ-ZFVKSOIMSA-N	No	-2.3	813.496	0
197486	Neomyosuppressin			C58H86N16O15	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CC3C=NC=N3)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)N	NCIJIHOWBUDKGT-DEKUHJIYSA-N	No	-3.8	1246.646	0
551630	3,4-Methylenedioxy-N,N-dimethylamphetamine			C12H17NO2	CC(CC1=CC2=C(C=C1)OCO2)N(C)C	JEJGUIDNYBAPGN-UHFFFAOYSA-N	No	2.6	207.126	0
3740	iotroxic acid	D01388		C22H18I6N2O9	C1=C(C(=C(C(=C1I)NC(=O)COCCOCCOCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I	JXMIBUGMYLQZGO-UHFFFAOYSA-N	No	4.5	1215.528	0
6451485	5,6alpha-epoxy-5alpha-Cholestan-3alpha-ol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C	PRYIJAGAEJZDBO-KELODZKNSA-N	No	8	402.35	0
163300	Trecetilide	D09759		C21H37FN2O3S	CCN(CCCCCC(C)(C)F)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	RPQUKWBLAHJOPX-FQEVSTJZSA-N	No	3.5	416.251	0
9818479	Sumanirole			C11H13N3O	CNC1CC2=C3C(=CC=C2)NC(=O)N3C1	RKZSNTNMEFVBDT-MRVPVSSYSA-N	No	0.4	203.106	0
44398706	N|O-Methyl L-Norarginine			C6H14N4O2	CN=C(N)NCCC(C(=O)O)N	XJPIABCWQMIHNO-BYPYZUCNSA-N	No	-4.1	174.112	0
65854	Anpirtoline			C10H13ClN2S	C1CNCCC1SC2=NC(=CC=C2)Cl	GGALEXMXDMUMDM-UHFFFAOYSA-N	No	2.8	228.049	0
3055652	Iotroxate			C22H18I6N2O9	C1=C(C(=C(C(=C1I)I)NC(=O)COCCOCCOCC(=O)NC2=C(C(=CC(=C2I)I)I)C(=O)O)C(=O)O)I	HVSOUCGIMNXGCY-UHFFFAOYSA-N	No	5.6	1215.528	0
25060473	S-(1,2-Dicarboxyethyl)cysteine			C7H11NO6S	C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O	XPKKFTKCRVIDAG-WUCPZUCCSA-N	No	-3.6	237.031	0
9803828	Rivenprost			C24H34O6S	COCC1=CC=CC(=C1)CC(C=CC2C(CC(=O)C2CCSCCCC(=O)OC)O)O	FBQUXLIJKPWCAO-AZIFJQEOSA-N	No	1.8	450.208	0
3082625	PM 1000			C18H19NO	CC1=C(C2=C(CC3C4=C2C=CC=C4CCN3C)C=C1)O	YGOZTDLAUVOPMF-OAHLLOKOSA-N	No	3	265.147	0
2781477	2-Amino-6-methylpyrimidine-4-thiol			C5H7N3S	CC1=CC(=S)N=C(N1)N	VWMGCVRJTGJRSS-UHFFFAOYSA-N	No	-0.3	141.036	0
62380	Thiofentanyl			C20H26N2OS	CCC(=O)N(C1CCN(CC1)CCC2=CC=CS2)C3=CC=CC=C3	YMRFZDHYDKZXPA-UHFFFAOYSA-N	No	3.8	342.177	0
7487	p-Nitroacetophenone	C02803		C8H7NO3	CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]	YQYGPGKTNQNXMH-UHFFFAOYSA-N	No	1.5	165.043	0
8502	4-Nitrobenzoyl chloride			C7H4ClNO3	C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-]	SKDHHIUENRGTHK-UHFFFAOYSA-N	No	2.9	184.988	0
44191096	VU 0361737			C13H11ClN2O2	COC1=C(C=CC(=C1)NC(=O)C2=CC=CC=N2)Cl	ARYUXFNGXHNNDM-UHFFFAOYSA-N	No	2.6	262.051	0
123840	Hoe-694			C14H21ClN4O3S	CS(=O)(=O)C1=C(C=CC(=C1)C(=O)N=C(N)N)N2CCCCC2.Cl	XARNMUQDYQFLNA-UHFFFAOYSA-N	Yes	NA	360.102	0
129714107	thiobutylamidine			C5H12N2S	CCCC(C(=N)N)S	IEWXOZRLPCEFAG-UHFFFAOYSA-N	No	0.8	132.072	0
159729	alpha-Dihydroergocryptine	"C13167;D07836"		C33H47N5O8S	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	TZGKQIBPZOZAKF-PJLVGBPESA-N	Yes	NA	673.315	0
128726	85697-89-8			C12H17N7O5	C1=CC(=CC=C1NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N)[N+](=O)[O-]	LNWGWFVAPQTGMG-JTQLQIEISA-N	No	-0.2	339.129	0
7048566	L-Leucine, L-leucyl-L-seryl-L-alanyl-			C18H34N4O6	CC(C)CC(C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)N	IMIVWAUMTAIVPJ-XUXIUFHCSA-N	No	-2.6	402.248	0
71589296	SIP-1			C26H31N3O4	CCOC(=O)C1=CC=C(C=C1)NC(=O)C2(CC(NC23C4=C(C=CC(=C4)C)NC3=O)C(C)C)C	FOXMHQBHORDZOF-LPPUWEFUSA-N	No	3.6	449.231	0
7404	4-Nitrobenzenesulfonyl chloride			C6H4ClNO4S	C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)Cl	JXRGUPLJCCDGKG-UHFFFAOYSA-N	No	2.1	220.955	0
66011	4-Nitrobenzyl bromide			C7H6BrNO2	C1=CC(=CC=C1CBr)[N+](=O)[O-]	VOLRSQPSJGXRNJ-UHFFFAOYSA-N	No	2.7	214.958	0
393405	Motexafin gadolinium			C52H72GdN5O14	CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)[O-].CC(=O)[O-].[Gd+3]	VAZLWPAHMORDGR-UHFFFAOYSA-L	Yes	NA	1148.432	0
66584854	hydroxypropylmethacrylamide			C7H13NO2	CC(=CCCCO)C(=O)N	YSFGBPCBPNVLOK-UHFFFAOYSA-N	No	-0.1	143.095	0
6474951	Dioxolane nucleoside			C10H11BrN2O5	C1C(OC(O1)CO)N2C=C(C(=O)NC2=O)C=CBr	YNWUIBSEOAWSHW-HIQWKFPQSA-N	No	-0.5	317.985	0
53895611	o-palmitoylgalactose			C22H42O7	CCCCCCCCCCCCCCCC(=O)OC(C=O)C(C(C(CO)O)O)O	HTMOBQDUKOXBOW-XMGTWHOFSA-N	No	4.5	418.293	0
86289113	selenosugar A			C18H30N4O11SSe	CC(=O)NC1C(C(C(OC1[Se]SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CO)O)O	HQOJMKFQHAKPHO-YOHQSKSESA-N	No	NA	590.08	0
11551129	selenosugar B	C18893		C9H17NO5Se	CC(=O)NC1C(C(C(OC1[Se]C)CO)O)O	AZZZNYGPGINRNT-ZEBDFXRSSA-N	No	NA	299.027	0
59915424	Diclazuril sodium			C17H8Cl3N4NaO2	C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)[N-]C(=O)C=N3)Cl)Cl.[Na+]	HMGDHGGCYNUBOJ-UHFFFAOYSA-M	Yes	NA	427.961	0
3037115	Thio-ara-C			C9H14ClN3O5S	C1=CN(C(=S)N=C1N)C2(C(C(C(O2)CO)O)O)O.Cl	RCWYXGAOCMUXHG-ZXBIKLPVSA-N	Yes	NA	311.034	0
114757	6-Phenylhexyl isothiocyanate			C13H17NS	C1=CC=C(C=C1)CCCCCCN=C=S	VJNWEQGIPZMBMA-UHFFFAOYSA-N	No	5.4	219.108	0
70697866	weigelic acid			C30H48O6	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)CO)O)O)O)C)C)C2C1C)C)C(=O)O	NFPZOORPDJBGME-BLOZSHLCSA-N	No	4.7	504.345	0
10718549	ILEKUDINOL A			C29H42O4	CC1CCC23CCC4(C5(CCC6C(=C)C(C(CC6(C5C=CC4(C2C1C)OC3=O)C)O)O)C)C	ATPPQNYORHPCJE-OUZPOPPESA-N	No	5	454.308	0
10647480	ILEKUDINOL B			C29H44O4	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5=C)O)O)C)C)C2C1C)C)C(=O)O	RDOIACMZJPLQIZ-FNVOJQHCSA-N	No	5.2	456.324	0
45271200	AHN-1055			C21H23F2NO	CN1C2CCC1CC(C2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	MHNSOBBJZCWUGS-RTBURBONSA-N	No	4.7	343.175	0
152119	Dithiophosphoric acid			H3O2PS2	OP(=S)(O)S	NAGJZTKCGNOGPW-UHFFFAOYSA-N	No	0.6	129.931	0
654387	3-(2-methyl-1H-imidazol-1-yl)propanoic acid			C7H10N2O2	CC1=NC=CN1CCC(=O)O	UVICIJVLATWAES-UHFFFAOYSA-N	No	-0.2	154.074	0
5282417	Perazine Dimaleate	D01412		C28H33N3O8S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	PQDKNYWKLCFCJU-SPIKMXEPSA-N	Yes	NA	571.199	0
136703964	Imidazolone A			C12H22N4O6	C(CC(C(=O)O)N)CN=C1NC(C(=O)N1)CC(C(CO)O)O	HZDLKNOGBSMKRN-KKVHJZIVSA-N	No	-5.3	318.154	0
12411	TRITRIACONTANE	C08393		C33H68	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	SUJUOAZFECLBOA-UHFFFAOYSA-N	No	17.5	464.532	0
469782	Stampidine			C20H23BrN3O8P	CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)Br	VPABMVYNSQRPBD-AOJMVMDXSA-N	No	1.7	543.041	0
5481102	Stampidine			C20H23BrN3O8P	CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)Br	VPABMVYNSQRPBD-MIOXLMGNSA-N	No	1.7	543.041	0
129713601	N-methyl d-aspactate			C7H11NO6	CC(=O)OOC(=O)CC(C(=O)O)NC	GMGNPTWTZJIFAW-RXMQYKEDSA-N	No	-2.9	205.059	0
69911	9-Acetylanthracene			C16H12O	CC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31	NXXNVJDXUHMAHU-UHFFFAOYSA-N	No	4.2	220.089	0
11124640	Tyr-Gly-Gly-Phe-Leu-OMe			C29H39N5O7	CC(C)CC(C(=O)OC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	WGXJRVGXRXPSNB-HJOGWXRNSA-N	No	0.3	569.285	0
25077592	Lutrelin			C65H85N17O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)N(C)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	YGGIRYYNWQICCP-LDRBRYNMSA-N	No	1.3	1295.656	0
22239671	nonyl acridine			C22H27N	CCCCCCCCCC1=CC=CC2=NC3=CC=CC=C3C=C21	VAXNMTMRMVMKLU-UHFFFAOYSA-N	No	7.8	305.214	0
12428	Amydricaine			C16H26N2O2	CCC(CN(C)C)(CN(C)C)OC(=O)C1=CC=CC=C1	VEXNFKCQMGMBBJ-UHFFFAOYSA-N	No	2.6	278.199	0
16556	Noruron	C19111		C13H22N2O	CN(C)C(=O)NC1CC2CC1C3C2CCC3	YGLMVCVJLXREAK-UHFFFAOYSA-N	No	2.3	222.173	0
135814810	RFA-1			C54H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CC(NC(C5)C6=CC=CC=C6)C7=CC=CC=C7)C8=C(C(=C3O)C)OC(C8=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	HTBMYLMRTNNWRG-AXIYJCLNSA-N	No	5.9	942.442	0
5377410	BRN 2855929			C16H17NO2	COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N	OZGXSMOLBWHIQA-ZZXKWVIFSA-N	No	3.5	255.126	0
11413953	UNII-89G464XVIL			C16H25NO	CC=CC=CCCC=CC=CC(=O)NCC(C)C	VLGRWXYRKYWRPX-VSRLVKTQSA-N	No	4.2	247.194	0
24173	(4-formylphenyl)-trimethyl-azanium			C10H14NO+	C[N+](C)(C)C1=CC=C(C=C1)C=O	DPICUSGMCNPSSA-UHFFFAOYSA-N	No	1.4	164.108	1
3782617	6-hydrazinonicotinic acid			C6H7N3O2	C1=CC(=NC=C1C(=O)O)NN	HBBSDZXXUIHKJE-UHFFFAOYSA-N	No	-2.3	153.054	0
6635	Chlorfenson	C19024		C12H8Cl2O3S	C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl	RZXLPPRPEOUENN-UHFFFAOYSA-N	No	4.3	301.957	0
12996784	27298-75-5			C9H19NO2	CC1(CC(C(N1O)(C)C)CO)C	NVSLLEANKLJTSO-UHFFFAOYSA-N	No	0.7	173.142	0
10878167	MC-PROXYL			C10H18NO3	CC1(CC(C(N1[O])(C)C)C(=O)OC)C	MZCJOXPCRWIKNU-UHFFFAOYSA-N	No	1	200.129	0
21910383	nitrate tyrosine			C9H12N2O6	C1=CC(=CC=C1CC(C(=O)O)N)O.[N+](=O)(O)[O-]	YSFXKGXRDWMCSB-UHFFFAOYSA-N	Yes	NA	244.07	0
5311494	UTP-Gamma-S			C9H15N2O14P3S	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O	DUDALCZPYHIGIR-XVFCMESISA-N	No	-4.1	499.946	0
160794	5786-59-4			C21H32O4	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(CO)O)O)C	XNFSGLNHLVHCFT-WMSSUOLPSA-N	No	2	348.23	0
16109663	slv317			C30H33Cl2F6N7O2	C1CN(C(CN1CC2=NNN=C2CN3CCOCC3)CC4=CNC5=CC=CC=C54)C(=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F.Cl.Cl	QBQHUKKLUVZUBC-MQWQBNKOSA-N	Yes	NA	707.198	0
174312	Valiolamine			C7H15NO5	C1C(C(C(C(C1(CO)O)O)O)O)N	VDLOJRUTNRJDJO-ZYNSJIGGSA-N	No	-3.3	193.095	0
193758	Valienamine			C7H13NO4	C1=C(C(C(C(C1N)O)O)O)CO	XPHOBMULWMGEBA-VZFHVOOUSA-N	No	-3.1	175.084	0
9886079	Gemopatrilat	D04312		C19H26N2O4S	CC1(CCCC(C(=O)N1CC(=O)O)NC(=O)C(CC2=CC=CC=C2)S)C	YRSVDSQRGBYVIY-GJZGRUSLSA-N	No	2.5	378.161	0
5311439	Y1 receptor antagonist 1			C28H33N5O3	CC(C1=CC=C(C=C1)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	AOUQZUZEYSDMEZ-NTKDMRAZSA-N	No	2.9	487.258	0
13185	TETRADECANEDIOIC ACID		HMDB0000872	C14H26O4	C(CCCCCCC(=O)O)CCCCCC(=O)O	HQHCYKULIHKCEB-UHFFFAOYSA-N	No	4.3	258.183	0
135511028	AC1LA626			C19H26N8O13P2	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=NC5=O)N)O	WEIKWRHPSBSLNX-UHFFFAOYSA-N	No	-5.7	636.109	0
223998	17alpha-Dihydroequilenin	C14498		C18H20O2	CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)O	RYWZPRVUQHMJFF-KSZLIROESA-N	No	3.8	268.146	0
15295313	(R)-1-(1-cyclohexylethylamino)-4-phenylphthalazine			C22H25N3	CC(C1CCCCC1)NC2=NN=C(C3=CC=CC=C32)C4=CC=CC=C4	OJBBUQUNTTVULM-UHFFFAOYSA-N	No	5.9	331.205	0
76379	Tris(4-chlorophenyl)methanol			C19H13Cl3O	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)O)Cl	BPFKTJMHOWDJKI-UHFFFAOYSA-N	No	6.1	362.003	0
72863	5-Bromosalicylaldehyde			C7H5BrO2	C1=CC(=C(C=C1Br)C=O)O	MKKSTJKBKNCMRV-UHFFFAOYSA-N	No	2.5	199.947	0
1277463	2-chloro-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethanone			C16H21ClO	CC1=CC(=C(C(=C1)C)C2(CC(C2)C(=O)CCl)C)C	MMJGTPCSDKYOIZ-UHFFFAOYSA-N	No	4.4	264.128	0
68511	585-70-6			C5H3BrO3	C1=C(OC(=C1)Br)C(=O)O	YVTQHZDUDUCGRD-UHFFFAOYSA-N	No	1.5	189.927	0
126503	4-Amino-3-hydroxyphenylalanine			C9H12N2O3	C1=CC(=C(C=C1CC(C(=O)O)N)O)N	XHWPXBNFKWLGJH-ZETCQYMHSA-N	No	-3.1	196.085	0
150868	Pyrrole-2,3,5-tricarboxylic acid			C7H5NO6	C1=C(NC(=C1C(=O)O)C(=O)O)C(=O)O	UGSAVTSXHXRENH-UHFFFAOYSA-N	No	0	199.012	0
3805581	AQ-13 free base			C16H22ClN3	CCN(CC)CCCNC1=C2C=CC(=CC2=NC=C1)Cl	NCPLTAGJJVCHOW-UHFFFAOYSA-N	No	3.8	291.15	0
9832179	Ro 28-2653			C26H23N5O5	C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3(C(=O)NC(=O)NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5	NJKTYSXXGARILV-UHFFFAOYSA-N	No	3.5	485.17	0
89179113	6-thiguanine			C4H5N5OS	C1=NC2=C(N1)S(=O)N=C(N2)N	KIXKVUVOLNIKSG-UHFFFAOYSA-N	No	-1.4	171.021	0
27021	15087-24-8			C17H20O	CC1(C2CCC1(C(=O)C2=CC3=CC=CC=C3)C)C	OIQXFRANQVWXJF-UHFFFAOYSA-N	No	4.1	240.151	0
29307	ISOXATHION	C14580		C13H16NO4PS	CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2	SDMSCIWHRZJSRN-UHFFFAOYSA-N	No	4.2	313.054	0
37125	Sulprofos	C19016		C12H19O2PS3	CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC	JXHJNEJVUNHLKO-UHFFFAOYSA-N	No	4.9	322.028	0
15466386	5-Pyrimidinemethanol			C5H6N2O	C1=C(C=NC=N1)CO	TYRDEZUMAVRTEO-UHFFFAOYSA-N	No	-1.2	110.048	0
150936	1668-13-9			C9H11N3O3	CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N	PXFUDSMGEYRNNC-LURJTMIESA-N	No	1.2	209.08	0
5283055	Doproston			C20H34O4	CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)O)O	DPNOTBLPQOITGU-LDDQNKHRSA-N	No	4.2	338.246	0
9981481	Atrovirinone		HMDB0036981	C25H28O8	CC(=CCC1=C(C(=O)C(=C(C1=O)OC)OC2=CC(=CC(=C2C(=O)OC)O)O)CC=C(C)C)C	AATISISCRVORPT-UHFFFAOYSA-N	No	5.5	456.178	0
9821225	irfi-042			C19H24O6S	CC1=C2C(=C(C(=C1C)OC(=O)CCC(=O)O)C)CC(O2)CCSC(=O)C	PWUJEBPWCPKPRQ-UHFFFAOYSA-N	No	3.1	380.129	0
11467322	176655-55-3			C32H45N5O3S	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)N)O	IQKWCORIMSRQGZ-AMEOFWRWSA-N	No	4.8	579.324	0
393595	MRS 1220			C21H14ClN5O2	C1=CC=C(C=C1)CC(=O)NC2=NC3=C(C=C(C=C3)Cl)C4=NC(=NN42)C5=CC=CO5	TWWFAXQOKNBUCR-UHFFFAOYSA-N	No	3.9	403.084	0
101637092	Decladinosyl erythromycin			C29H53NO10	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)O)C)OC2C(C(CC(O2)C)N(C)C)O)(C)O)C)C)O)(C)O	RJPUHGGFHBYABG-XDOKTTMUSA-N	No	2.1	575.367	0
10427006	OL-135			C21H22N2O2	C1=CC=C(C=C1)CCCCCCC(=O)C2=NC=C(O2)C3=CC=CC=N3	ILOIOIGZFHGSMS-UHFFFAOYSA-N	No	4.9	334.168	0
23182744	SCHEMBL306230			C3H8O3S3	C(CS(=O)(=O)O)C(S)S	NGSBYAPMABPOJP-UHFFFAOYSA-N	No	0.2	187.964	0
44370379	222404-22-0			C7H13NO2S	CCCC1NC(CS1)C(=O)O	QIJPWSGHURHDHJ-ZBHICJROSA-N	No	-1	175.067	0
20055097	Atromepine			C18H25NO3	CC(CO)(C1=CC=CC=C1)C(=O)OC2CC3CCC(C2)N3C	XZPAMMPYTOAFOU-IXEWLPCDSA-N	No	2.6	303.183	0
5209	Mukoenine A		HMDB0040785	C18H19NO	CC1=C(C(=C2C(=C1)C3=CC=CC=C3N2)CC=C(C)C)O	PURITTXNCHNYEP-UHFFFAOYSA-N	No	5.3	265.147	0
5353739	Mahanimbilol			C23H27NO	CC1=C(C(=C2C(=C1)C3=CC=CC=C3N2)CC=C(C)CCC=C(C)C)O	JSSIAXXILAGJKE-FOWTUZBSSA-N	No	7.2	333.209	0
169020	3387-36-8			C9H11N2Na2O9P	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+]	KURVIXMFFSNONZ-WFIJOQBCSA-L	Yes	NA	368	0
9886034	MGS-0039			C15H14Cl2FNO5	C1C2C(C2(C(=O)O)F)C(C1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N	LFAGGDAZZKUVKO-JAGWWQSPSA-N	No	-0.7	377.023	0
135436776	Acid Blue 29			C22H14N6Na2O9S2	C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC(=CC=C4)[N+](=O)[O-])N)O.[Na+].[Na+]	QCWPZYSLMIXIHM-UHFFFAOYSA-L	Yes	NA	616.006	0
80801	Tribromobisphenol A	C13621		C15H13Br3O2	CC(C)(C1=CC(=C(C=C1)O)Br)C2=CC(=C(C(=C2)Br)O)Br	WYBOEVJIVYIEJL-UHFFFAOYSA-N	No	6.1	463.845	0
3024442	UCB 8			C21H27N3OS	CCN(CC)CCN(C)CC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31	PUNHUPBICADCPN-UHFFFAOYSA-N	No	3.8	369.187	0
11630793	103188-46-1			C17H17NO4	C1=CC(=CC=C1C=CC(=O)NCCC2=CC(=C(C=C2)O)O)O	KZUJJPCTENPKOE-XBXARRHUSA-N	No	2.4	299.116	0
9840489	113713-24-9			C16H18N4O2S	CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=CC(=N3)OC	ZZRLRRBNMPMTIL-UHFFFAOYSA-N	No	3.1	330.115	0
69795571	SCHEMBL6481198			C16H18N4O4S	CC1=CN=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=CC(=N3)OC	AXUUZARNKUYLQG-UHFFFAOYSA-N	No	1.8	362.105	0
22025830	2-carboxyethylphosphine			C3H7O2P	C(CP)C(=O)O	QEDXSHCYPROEOK-UHFFFAOYSA-N	No	-0.6	106.018	0
10129115	Bax inhibitor peptide V5			C27H50N6O6S	CC(C)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCSC)NC(=O)C1CCCN1C(=O)C(C(C)C)N	NHMUTADCTDDWPV-YFNVTMOMSA-N	No	-2.7	586.351	0
87073557	trimethylammonium sulfate			C6H20N2O4S	C[NH+](C)C.C[NH+](C)C.[O-]S(=O)(=O)[O-]	UWSCPROMPSAQOL-UHFFFAOYSA-N	Yes	NA	216.114	0
99862	2-Methyl-3-phenylpropanoic acid		HMDB0133617	C10H12O2	CC(CC1=CC=CC=C1)C(=O)O	MCIIDRLDHRQKPH-UHFFFAOYSA-N	No	2.1	164.084	0
77495	N-Methylmethacrylamide			C5H9NO	CC(=C)C(=O)NC	WFKDPJRCBCBQNT-UHFFFAOYSA-N	No	0.5	99.068	0
98723	4-Acryloylmorpholine			C7H11NO2	C=CC(=O)N1CCOCC1	XLPJNCYCZORXHG-UHFFFAOYSA-N	No	-0.1	141.079	0
5318349	Hydroxytanshinone IIA		HMDB0036635	C19H18O4	CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(CCC4(C)C)O	UPCWCCRFMPIOAP-UHFFFAOYSA-N	No	2.9	310.121	0
619402	Przewaquinone A			C19H18O4	CC1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4CO)C	CEHVTERMWMYLCP-UHFFFAOYSA-N	No	3.1	310.121	0
135413527	Neotrofin	D04698		C15H12KN5O4	C1=CC(=CC=C1C(=O)[O-])NC(=O)CCN2C=NC3=C2N=CNC3=O.[K+]	MICLTPPSCUXHJT-UHFFFAOYSA-M	Yes	NA	365.053	0
21683434	imidazopyridine-3-acetamide			C8H8N4O	C1=CC2=C(N=C1)N(C=N2)CC(=O)N	ZDBGGCGJYSOPAB-UHFFFAOYSA-N	No	-0.3	176.07	0
87963884	6-phosphoglucuronic acid			C6H11O10P	C(=O)C(C(C(C(C(=O)OP(=O)(O)O)O)O)O)O	PIZQVZZZKHOXMB-QTBDOELSSA-N	No	-3.9	274.009	0
20706027	2-Iodo-l-phenylalanine			C9H10INO2	C1=CC=C(C(=C1)CC(C(=O)O)N)I	BKXVGLPBXYBDDM-QMMMGPOBSA-N	No	-0.9	290.976	0
135797838	8-hydroxy-2-desoxyguanosine			C10H13N5O5	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O	HCAJQHYUCKICQH-UOWFLXDJSA-N	No	-2.6	283.092	0
129719237	dimethylarsenous acid			C2H9AsO3	C[As](C)(O)(O)O	KYWVDZOGLSRUHR-UHFFFAOYSA-N	No	NA	155.977	0
5281524	Laserpitin	C09697		C25H38O7	CC=C(C)C(=O)OC1CC(C(=O)C(C2(C1C(CC2)(C(C)C)O)C)OC(=O)C(=CC)C)(C)O	LYTPVRMVQVQYGM-NVWKHIKUSA-N	No	4	450.262	0
66643482	fluoropyrimidine carbamate			C5H6FN3O2	C1=CN=C(N=C1)F.C(=O)(N)O	BZRPOJFQTMPGJK-UHFFFAOYSA-N	Yes	NA	159.044	0
9949996	117977-21-6			C18H21N3O2S	CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCCCOC	BSXAHDOWMOSVAP-UHFFFAOYSA-N	No	3.3	343.135	0
11740183	Rabeprazole Sulfone			C18H21N3O4S	CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCCCOC	KNYNPBSPFHFPML-UHFFFAOYSA-N	No	2.1	375.125	0
129762625	methionine aspartate aspartate			C13H19N3O10S	CSCCC(C(=O)OC1(CC(=O)OOC(=O)CC(C(=O)OOC1=O)N)N)N	XFCJHDISDHNLMP-UHFFFAOYSA-N	No	-1.4	409.079	0
318731	5,7-Dioxooctanoic acid			C8H12O4	CC(=O)CC(=O)CCCC(=O)O	JOQHEPMHRUHJFD-UHFFFAOYSA-N	No	-0.4	172.074	0
161883	9-Fluorenylmethyl carbazate			C15H14N2O2	C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NN	YGCGPEUVGHDMLO-UHFFFAOYSA-N	No	2.3	254.106	0
6453375	Magnesium hypophosphite			MgO4P2	[O-]P=O.[O-]P=O.[Mg+2]	SEQVSYFEKVIYCP-UHFFFAOYSA-L	Yes	NA	149.912	0
90930	Parabolan			C26H34O4	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2OC(=O)OCC5CCCCC5	GQJSFWYQKNQCIK-UHFFFAOYSA-N	No	5.2	410.246	0
369311	trans-Sobrerol			C10H18O2	CC1=CCC(CC1O)C(C)(C)O	OMDMTHRBGUBUCO-VEDVMXKPSA-N	No	0.7	170.131	0
24726926	5-(3-FLUORO-4-METHYLPHENYL)-5-OXOVALERIC ACID			C12H13FO3	CC1=C(C=C(C=C1)C(=O)CCCC(=O)O)F	HUDQRZXOWPVVDO-UHFFFAOYSA-N	No	1.9	224.085	0
131664	Pagoclone	D02616		C23H22ClN3O2	CC(C)CCC(=O)CC1C2=CC=CC=C2C(=O)N1C3=NC4=C(C=C3)C=CC(=N4)Cl	HIUPRQPBWVEQJJ-UHFFFAOYSA-N	No	4.6	407.14	0
53879545	phospholysine			C6H15N2O5P	C(CCN)CC(C(=O)O)NP(=O)(O)O	HIUQIUQSEYDPNQ-YFKPBYRVSA-N	No	-4.4	226.072	0
23662696	NaAuCl4			AuCl4Na	[Na+].[Cl-].Cl[Au](Cl)Cl	IXPWAPCEBHEFOV-UHFFFAOYSA-J	Yes	NA	361.829	0
72809956	Stimulon		HMDB0033570	C92H148O46	CCC(C)C(CC(CC(=O)OC(CC(CC(=O)OC1C(OC(C(C1O)OC2C(C(C(C(O2)C)OC3C(C(C(CO3)O)OC4C(C(CO4)(CO)O)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)O)C(C)CC)O)OC1C(C(C(O1)CO)O)O	DRHZYJAUECRAJM-UHFFFAOYSA-N	No	-2.4	1988.924	0
18656861	Ecgonine Ethyl Ester			C11H19NO3	CCOC(=O)C1C2CCC(N2C)CC1O	ABDMBNAKYBUEEX-QCLAVDOMSA-N	No	1.2	213.136	0
44149309	141136-84-7			C31H51N9O7	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)N	WBNIBLBGDVPFOO-LSBAASHUSA-N	No	-2.5	661.391	0
11870240	CHEBI:78604			C24H39O4-	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-UZVSRGJWSA-M	No	5.6	391.285	-1
2726525	AC1MBJE5			C8H10N6	C1=CC=NC(=C1)CNC2=NNC(=N2)N	BZSQQLRJLYADLW-UHFFFAOYSA-N	No	0.4	190.097	0
9571004	AZIMILIDE	C13777		C23H28ClN5O3	CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)N=CC3=CC=C(O3)C4=CC=C(C=C4)Cl	MREBEPTUUMTTIA-PCLIKHOPSA-N	No	3.2	457.188	0
6943	2-Isopropylphenol		HMDB0032029	C9H12O	CC(C)C1=CC=CC=C1O	CRBJBYGJVIBWIY-UHFFFAOYSA-N	No	2.9	136.089	0
11155655	CHEMBL197595			C21H19F6N5O	CC1CN(C(CN1C(=O)NC2=CN=C(C=C2)C(F)(F)F)C)C3=CC(=C(C=C3)C#N)C(F)(F)F	JKMJQRRLCJXPOK-QWHCGFSZSA-N	No	4	471.149	0
644174	Adrekar			C10H13N5O4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	OIRDTQYFTABQOQ-VTHZCTBJSA-N	No	-1.1	267.097	0
14275476	4'-Hydroxy-N-desmethylclobazam			C15H11ClN2O3	C1C(=O)NC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=C(C=C3)O	CVYAYORYXFSRGC-UHFFFAOYSA-N	No	2.2	302.046	0
125672	L-Valine, N-(1-L-lysyl-L-prolyl)-			C16H30N4O4	CC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)N	YSPZCHGIWAQVKQ-AVGNSLFASA-N	No	-3.5	342.227	0
2735133	SODIUM CARBONATE MONOHYDRATE			CH2Na2O4	C(=O)([O-])[O-].O.[Na+].[Na+]	MQRJBSHKWOFOGF-UHFFFAOYSA-L	Yes	NA	123.975	0
6059	UNII-RVL393940Z			C12H32N2O2	C[N+](C)(C)CCCCCC[N+](C)(C)C.[OH-].[OH-]	GYLUMIIRFKDCKI-UHFFFAOYSA-L	Yes	NA	236.246	0
71360804	36288-76-3			C16H24N2O	CC(C)N(CCC1=CNC2=C1C=C(C=C2)O)C(C)C	HWOLNTJLIUHEOG-UHFFFAOYSA-N	No	2.8	260.189	0
11304480	Desoxypyridinolin			C18H28N4O7	C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)N)[O-])CC(C(=O)O)N)CCC(C(=O)O)N	ZAHDXEIQWWLQQL-IHRRRGAJSA-N	No	-7.6	412.196	0
31284	Methyl tetradecanoate		HMDB0030469	C15H30O2	CCCCCCCCCCCCCC(=O)OC	ZAZKJZBWRNNLDS-UHFFFAOYSA-N	No	6.8	242.225	0
36797	PLGA 7520			C5H10O6	CC(C(=O)O)O.C(C(=O)O)O	XBBVURRQGJPTHH-UHFFFAOYSA-N	Yes	NA	166.048	0
3031165	AC1MHRHS			C16H27ClN2O	CCN(CC)C(C)C(=O)NC1=C(C=C(C=C1C)C)C.Cl	VBQXFBCUDBKUJH-UHFFFAOYSA-N	Yes	NA	298.181	0
446401	alpha-L-Gulopyranuronic acid			C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-AZLKCVHYSA-N	No	-2.3	194.043	0
10224454	2NTX-99			C21H24N4O6	COC1=C(C=C(C=C1)C(=O)NC2CCC(CC2)O[N+](=O)[O-])C(=O)NCC3=CN=CC=C3	CIBUKDIHIGMBEF-UHFFFAOYSA-N	No	2.5	428.17	0
21575021	Isotaxine B			C33H45NO8	CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)O	OHBWHOURHPCGFY-IMJFYWAGSA-N	No	1.7	583.315	0
667433	(R)-(-)-Nirvanol			C11H12N2O2	CCC1(C(=O)NC(=O)N1)C2=CC=CC=C2	UDTWZFJEMMUFLC-LLVKDONJSA-N	No	1.5	204.09	0
6540813	(S)-(+)-Nirvanol		HMDB0060967	C11H12N2O2	CCC1(C(=O)NC(=O)N1)C2=CC=CC=C2	UDTWZFJEMMUFLC-NSHDSACASA-N	No	1.5	204.09	0
9810224	CIPRO HC			C38H48FN3O8	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	LMCCVXQGNIODJA-WDCKKOMHSA-N	Yes	NA	693.343	0
6918439	T-1095A			C24H26O9	CC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)CCC3=CC4=C(C=C3)OC=C4)O	GMYFQAHYWIYNES-PFKOEMKTSA-N	No	2.3	458.158	0
129694082	2-amino-6-(5-iodothenyl)-9h-purine			C10H8IN5S	C1=C(SC(=C1)I)CC2=C3C(=NC(=N2)N)N=CN3	JUXNXRGPEAFZGL-UHFFFAOYSA-N	No	2.1	356.955	0
11530724	O6-(5-iodobenzyl)guanine			C12H10IN5O	C1=CC(=CC(=C1)I)COC2=NC(=NC3=C2NC=N3)N	IRRAGWYGQHFFCC-UHFFFAOYSA-N	No	1.9	366.993	0
164944	Aminoguanidine bicarbonate			C2H8N4O3	C(=NN)(N)N.C(=O)(O)O	OTXHZHQQWQTQMW-UHFFFAOYSA-N	Yes	NA	136.06	0
6918412	Ortataxel			C44H57NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C5(C2(C)C)C(C1OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C	BWKDAMBGCPRVPI-ZQRPHVBESA-N	No	3.7	871.363	0
44584784	CHEMBL506966			C26H30O13	COC(=O)C1=COC(C2C1C(C=C2CO)OC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O	ABYPZHZWILXERF-BYMAQSFPSA-N	No	-1.1	550.169	0
231398	Benzyloxyurea			C8H10N2O2	C1=CC=C(C=C1)CONC(=O)N	IXRIVZOKBPYSPK-UHFFFAOYSA-N	No	0.5	166.074	0
10180281	60239-20-5			C17H30N4O8	C1CN(CCN(CCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	WTHDJYYROCOPPR-UHFFFAOYSA-N	No	-10.2	418.206	0
60820	Mazapertine			C26H35N3O2	CC(C)OC1=CC=CC=C1N2CCN(CC2)CC3=CC=CC(=C3)C(=O)N4CCCCC4	ZKZFPRUSWCYSGT-UHFFFAOYSA-N	No	4.4	421.273	0
60819	MAZAPERTINE SUCCINATE	D02670		C30H41N3O6	CC(C)OC1=CC=CC=C1N2CCN(CC2)CC3=CC=CC(=C3)C(=O)N4CCCCC4.C(CC(=O)O)C(=O)O	WAHFGTZTVZRLEY-UHFFFAOYSA-N	Yes	NA	539.3	0
129633111	chloroxylon			C8H9ClO	CC1=C(C(=O)C(C=C1)Cl)C	QEOLKEIMAATYGP-UHFFFAOYSA-N	No	2	156.034	0
14274696	deltaDi-UA2S			C14H21NO14S	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C=C(O2)C(=O)O)O)OS(=O)(=O)O	ZEUCJYOQJTZLFJ-ZVORFXSZSA-N	No	-3.7	459.068	0
118797980	Flopristin - linopristin			C78H101FN12O16	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(=CCC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CN6CCOCC6)CC7=CC=C(C=C7)N(C)C)C.CC1C=CC(=O)NCC=CC(=CC(CC(CC2=NC(=CO2)C(=O)N3CCCC3C(=O)OC1C(C)C)F)O)C	XWDVNPKQLGIFMX-STKJUXGCSA-N	Yes	NA	1480.744	0
100978860	Gaultherin A			C25H30O9	CC(=O)OCC1CC2=CC(=C(C=C2C(C1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)O)OC	BIFQTLQVGXVHMQ-KDLAUNOPSA-N	No	3.2	474.189	0
40424401	cis-4-Hydroxyequol		HMDB0041710	C15H14O4	C1C(C(C2=C(O1)C=C(C=C2)O)O)C3=CC=C(C=C3)O	YOSDNAMJVOLJKI-UKRRQHHQSA-N	No	1.9	258.089	0
5284648	3',4',7-Trihydroxyisoflavone	C14313	HMDB0041655	C15H10O5	C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O	DDKGKOOLFLYZDL-UHFFFAOYSA-N	No	2.1	270.053	0
134346	DAOS			C13H21NO6S	CCN(CC(CS(=O)(=O)O)O)C1=CC(=CC(=C1)OC)OC	BTIDJAQNJLWPTI-UHFFFAOYSA-N	No	0.6	319.109	0
129735076	furosemide chloride			C12H10Cl2N2O5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OCl)S(=O)(=O)N)Cl	AWWLJXQGNZAFAX-UHFFFAOYSA-N	No	3.1	363.969	0
129688353	caffeic acid phenetyl ester			C17H16O5	CCOC1=CC=C(C=C1)OC(=O)C=CC2=CC(=C(C=C2)O)O	VMAQHGPTQRAREZ-ONNFQVAWSA-N	No	3.4	300.1	0
9841162	Isotaxiresinol			C19H22O6	COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O	GQLVRVYXAHDDLB-PJFSTRORSA-N	No	1.7	346.142	0
10088963	Taxiresinol			C19H22O6	COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)O)O	SNZZAHRDXCGWEM-CKFHNAJUSA-N	No	2.1	346.142	0
6923	2-TERT-BUTYLPHENOL	C14130		C10H14O	CC(C)(C)C1=CC=CC=C1O	WJQOZHYUIDYNHM-UHFFFAOYSA-N	No	3.3	150.104	0
9974201	Dehydroapocavidine			C20H18NO4+	CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5CC4)OC)O)OCO3	WGSMVBQMRKGVJX-UHFFFAOYSA-O	No	3.7	336.124	1
6918428	AWD-12-281			C22H14Cl2FN3O3	C1=CC(=CC=C1CN2C=C(C3=C2C=CC(=C3)O)C(=O)C(=O)NC4=C(C=NC=C4Cl)Cl)F	DPHDSIQHVGSITN-UHFFFAOYSA-N	No	4.2	457.04	0
129661189	genistein sulfate			C21H18O14S	C1=CC(=CC=C1C2=C3OC4=CC(=C(C(=C4C2=O)O)OS(=O)(=O)O3)OC5C(C(C(C(O5)CO)O)O)O)O	VTCHIESVVACVBD-DMKRFUROSA-N	No	0.6	526.042	0
70003	1-Benzosuberone			C11H12O	C1CCC(=O)C2=CC=CC=C2C1	KWHUHTFXMNQHAA-UHFFFAOYSA-N	No	2.6	160.089	0
93134	Dimyristoylphosphatidic acid			C31H61O8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC	OZSITQMWYBNPMW-UHFFFAOYSA-N	No	10.8	592.41	0
98312	Xanthommatin	C01969		C20H13N3O8	C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)O)C(=O)CC(C(=O)O)N	QLAHWTNCEYYDRR-UHFFFAOYSA-N	No	-2.7	423.07	0
179394	L-AP4			C4H10NO5P	C(CP(=O)(O)O)C(C(=O)O)N	DDOQBQRIEWHWBT-VKHMYHEASA-N	No	-5.5	183.03	0
35909	HS 37			C17H25ClN2O2	CCCCN1CCCC(C1)OC(=O)NC2=C(C=CC=C2Cl)C	SUGBVZMJIRBHEZ-UHFFFAOYSA-N	No	4.3	324.16	0
136451268	nitroguanosine			C10H12N6O7	C1=NC2=C(N1C3(C(C(C(O3)CO)O)O)[N+](=O)[O-])N=C(NC2=O)N	UUVMRFXRHFEUBU-BHBWVORQSA-N	No	-2.3	328.077	0
3619	HNMPA-(AM)3			C20H23O10P	CC(=O)OCOC(C1=CC2=CC=CC=C2C=C1)P(=O)(OCOC(=O)C)OCOC(=O)C	UQODAZKXEREJLZ-UHFFFAOYSA-N	No	2.2	454.103	0
46947860	CHEMBL3188110			C19H26ClN3O4	CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC=CC=C2Cl	OYUKTDHJKYJEGC-UHFFFAOYSA-N	No	2.4	395.161	0
176155	152121-47-6			C21H16FN3OS	CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F	CDMGBJANTYXAIV-UHFFFAOYSA-N	No	3.2	377.1	0
387042	Adaphostin			C24H27NO4	C1C2CC3CC1CC(C2)(C3)OC(=O)C4=CC=C(C=C4)NCC5=C(C=CC(=C5)O)O	YJZSUCFGHXQWDM-UHFFFAOYSA-N	No	5.2	393.194	0
371436	Dibenzylfluorescein			C34H24O5	C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=C4C=CC(=O)C=C4O3)C5=CC=CC=C5C(=O)OCC6=CC=CC=C6	YZJGKSLPSGPFEV-UHFFFAOYSA-N	No	6.1	512.162	0
129676807	glucose succinate			C10H14O10	C1CC(=O)OC2(C(C(C(C(O2)CO)O)O)(OC1=O)O)O	WOEILNJVMJGIQO-LIPFMBKLSA-N	No	-3.3	294.059	0
129661269	glucose succinate lactate			C16H24O16	CC(C(=O)OOC(=O)CCC(=O)OOC(=O)C(C)(C1(C(C(C(C(O1)CO)O)O)O)O)O)O	BQLFMDCOUKPELE-PYEJVKSYSA-N	No	-2.5	472.106	0
9807431	AG-041R			C31H36N4O5	CCOC(CN1C2=CC=CC=C2C(C1=O)(CC(=O)NC3=CC=C(C=C3)C)NC(=O)NC4=CC=C(C=C4)C)OCC	KOLPMNSDISYEBU-WJOKGBTCSA-N	No	4.3	544.269	0
6043	2-BENZOXAZOLINONE		HMDB0032931	C7H5NO2	C1=CC=C2C(=C1)NC(=O)O2	ASSKVPFEZFQQNQ-UHFFFAOYSA-N	No	1.2	135.032	0
9914062	6-Kestose			C18H32O16	C(C1C(C(C(C(O1)OC2(C(C(C(O2)COC3(C(C(C(O3)CO)O)O)CO)O)O)CO)O)O)O)O	ODEHMIGXGLNAKK-OESPXIITSA-N	No	-5.5	504.169	0
24729516	4,5-Difluoroindole			C8H5F2N	C1=CC(=C(C2=C1NC=C2)F)F	JKIMQGBSJJPZOI-UHFFFAOYSA-N	No	2.2	153.039	0
11614	BUTYL FORMATE	C21713	HMDB0040575	C5H10O2	CCCCOC=O	NMJJFJNHVMGPGM-UHFFFAOYSA-N	No	1.4	102.068	0
16682741	Tri-n-butyltin acetate			C14H30O2Sn	CCCC[Sn](CCCC)(CCCC)OC(=O)C	PWBHRVGYSMBMIO-UHFFFAOYSA-M	No	NA	350.127	0
101387947	17alpha-Ethynyl-[3,2-c]pyrazolo-19-nor-4-androstene-17beta-ol			C21H26N2O	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34)C=NN5	DTICQXDOIKZYIJ-QWSDNZPMSA-N	No	3.4	322.205	0
11768237	TK-10			C42H76N10O13S	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(CNC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)N)O)NC(=O)C(CCC(=O)O)N	DNQPVNLIHBFIJS-WQWSPPNHSA-N	No	-5.4	960.531	0
10198326	n'-nitro-l-arginine			C6H13N5O4	C(CC(C(=O)O)N)CN(C(=N)N)[N+](=O)[O-]	ZXGQUZOHXHNDPE-BYPYZUCNSA-N	No	-3.5	219.097	0
9840090	CHEMBL134519			C11H16INO2	CC(CC1=CC(=C(C=C1OC)I)OC)N	BGMZUEKZENQUJY-SSDOTTSWSA-N	No	2.5	321.023	0
21574507	Viburtinoside A			C34H44O16	CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)OC(=O)C)C(=CO1)COC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O	IKJQBYHPQZGPBL-XLQUXNNSSA-N	No	0.7	708.263	0
21574509	Scopoletin 7-O-beta-D-sophoroside			C22H28O14	COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O	QJGJAMWLRCWSIH-MSGOSAFOSA-N	No	-1.9	516.148	0
13988387	Suspensolide			C12H18O2	CC1=CCC(=O)OCC=C(CCC1)C	RVKDTQISXMBQEU-XNFNPUBGSA-N	No	2.2	194.131	0
14414526	Suspensolide A			C25H38O14	CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)OC(=O)C)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O	GXOLEBHJEQBYAG-JXGCLKDXSA-N	No	-1.6	562.226	0
24202589	Doxoform			C57H58N2O22	CC1C2C(CC(O1)OC3CC(CC4=C(C5=C(C(=C34)O)C(=O)C6=C(C5=O)C=CC=C6OC)O)(C(=O)CO)O)N(CO2)CN7COC8C7CC(OC8C)OC9CC(CC1=C(C2=C(C(=C91)O)C(=O)C1=C(C2=O)C=CC=C1OC)O)(C(=O)CO)O	ZZUVBKWGQQCRMJ-BCNYZFJLSA-N	No	5.1	1122.348	0
135565134	UNII-P7D7N8KA5A			C34H34CuN4O6	CCC1=C(C2=NC1=CC3=C(C(=C([O-])[O-])C(=N3)C(=C4C(C(C(=CC5=NC(=C2)C(=C5C)C=C)N4)C)CCC(=O)O)CC(=O)O)C)C.[Cu+2]	UFWOHWBPKWVAAB-PVMVIUQGSA-L	Yes	NA	657.177	0
10040105	Vanillyl nonanoate			C17H26O4	CCCCCCCCC(=O)OCC1=CC(=C(C=C1)O)OC	VSINWHDOHWBJCS-UHFFFAOYSA-N	No	4.8	294.183	0
2982	Synthetic pyrethrins			C22H19Br2NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C	OWZREIFADZCYQD-UHFFFAOYSA-N	No	6.2	504.971	0
165968	Calcium fluoride phosphate			Ca2FO4P	[O-]P(=O)([O-])[O-].[F-].[Ca+2].[Ca+2]	GUYBGCBOZOALMT-UHFFFAOYSA-J	Yes	NA	193.877	0
146069	IL 11			C16H13ClN2O2	CC1=C(N=CC=C1)N2C(=O)CC(C2=O)C3=CC=C(C=C3)Cl	CPDUOSJMCFQXID-UHFFFAOYSA-N	No	2.7	300.067	0
73214	Eperezolid	D04017		C18H23FN4O5	CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)CO)F	SIMWTRCFFSTNMG-AWEZNQCLSA-N	No	-0.3	394.165	0
23844143	D-Homocysteinesulfinic acid			C4H9NO4S	C(CS(=O)O)C(C(=O)O)N	PDNJLMZEGXHSCU-GSVOUGTGSA-N	No	-3.8	167.025	0
91668180	UNII-XZ426N6G7O			C20H24ClN3O2S	C[N+]1(CCN(CC1)CCCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl)[O-]	QOBHEEKSQZNSKF-UHFFFAOYSA-N	No	2.7	405.128	0
53425842	74310-99-9			C7H12N2O2	CC(C)C1C(=O)N(C(=O)N1)C	LMBVKYNWQBSNIR-UHFFFAOYSA-N	No	0.5	156.09	0
14124	Vanilpyruvic acid		HMDB0011714	C10H10O5	COC1=C(C=CC(=C1)CC(=O)C(=O)O)O	YGQHQTMRZPHIBB-UHFFFAOYSA-N	No	0.9	210.053	0
12681285	N-Acetylvanilalanine		HMDB0011716	C12H15NO5	CC(=O)NC(CC1=CC(=C(C=C1)O)OC)C(=O)O	UKDKTHYZLXZOSS-UHFFFAOYSA-N	No	0.1	253.095	0
53477801	4,8 dimethylnonanoyl carnitine		HMDB0006202	C18H35NO4	CC(C)CCCC(C)CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	DDTDJDZHDFMZED-UHFFFAOYSA-N	No	4.4	329.257	0
57788219	trinitropyrazole			C3HN5O6	C1(=C(NN=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	YLTPBDJQPIRWTQ-UHFFFAOYSA-N	No	0.4	202.993	0
129630212	15-octadecatrienoic acid			C18H30O2	CCC=CCCCCCCCC=CC=CCCC(=O)O	PINZCNRQCWNMQE-LHSSQZBRSA-N	No	6.1	278.225	0
197973	Lead lactate			C6H10O6Pb	CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Pb+2]	JHLGIWLLGRJIEN-UHFFFAOYSA-L	Yes	NA	386.024	0
11387	2,6-DIMETHYLNAPHTHALENE	C14330	HMDB0059764	C12H12	CC1=CC2=C(C=C1)C=C(C=C2)C	YGYNBBAUIYTWBF-UHFFFAOYSA-N	No	4.3	156.094	0
134159676	TH34			C15H16N2O2	CC1=C(C=C(C=C1)C(=O)NO)NCC2=CC=CC=C2	PZBARTUEWCQNSN-UHFFFAOYSA-N	No	2.6	256.121	0
126715974	VT-1598			C31H20F4N6O2	C1=CC(=CC=C1COC2=CC=C(C=C2)C#CC3=CN=C(C=C3)C(C(CN4C=NN=N4)(C5=C(C=C(C=C5)F)F)O)(F)F)C#N	UDGASIIGNCBLSI-PMERELPUSA-N	No	4.7	584.158	0
50997747	DMH-1			C24H20N4O	CC(C)OC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=CC=NC5=CC=CC=C45)N=C2	JMIFGARJSWXZSH-UHFFFAOYSA-N	No	4.6	380.164	0
65720	Terizidone	D07247		C14H14N4O4	C1C(C(=O)NO1)N=CC2=CC=C(C=C2)C=NC3CONC3=O	ODKYYBOHSVLGNU-UHFFFAOYSA-N	No	-0.2	302.102	0
4178773	2-(Methylthio)benzo[d]oxazole			C8H7NOS	CSC1=NC2=CC=CC=C2O1	CBXAWZGFEDZKFR-UHFFFAOYSA-N	No	2.7	165.025	0
26176	13674-84-5			C9H18Cl3O4P	CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl	KVMPUXDNESXNOH-UHFFFAOYSA-N	No	2.6	326.001	0
126280	Indatraline			C16H15Cl2N	CNC1CC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	SVFXPTLYMIXFRX-XJKSGUPXSA-N	No	4.4	291.058	0
136075751	cyanine dye 3			C43H54N4O12S2	CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC=C3C(C4=C(N3CCCCCCON5C(=O)CCC5=O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCCCON6C(=O)CCC6=O)C	DUPPOWTYYIIKOJ-UHFFFAOYSA-N	No	3.8	882.318	0
85406	Hexadecyltrimethoxysilane			C19H42O3Si	CCCCCCCCCCCCCCCC[Si](OC)(OC)OC	RSKGMYDENCAJEN-UHFFFAOYSA-N	No	NA	346.29	0
14035234	2E-Phytenal		HMDB0035654	C20H38O	CC(C)CCCC(C)CCCC(C)CCCC(=CC=O)C	RAFZYSUICBQABU-HMMYKYKNSA-N	No	8.3	294.292	0
46245453	Jiadifenolide			C15H18O7	CC1CCC23C14CC(C5(C2(COC5=O)C)O)OC4(C(=O)O3)O	YUHGKFNPDNMLHL-DWMAFKKASA-N	No	-0.2	310.105	0
159425	Samaria			O3Sm2	[O-2].[O-2].[O-2].[Sm+3].[Sm+3]	FKTOIHSPIPYAPE-UHFFFAOYSA-N	Yes	NA	353.827	0
74292	Dodecanophenone			C18H28O	CCCCCCCCCCCC(=O)C1=CC=CC=C1	DJNJZIFFCJTUDS-UHFFFAOYSA-N	No	6.8	260.214	0
25227426	CHEMBL3105521			C15H11FO2	C1C(C(=O)C2=CC=CC=C2O1)C3=CC=C(C=C3)F	XKAFGKFIJBGYAP-UHFFFAOYSA-N	No	3.2	242.074	0
113994	3-Aminopropylisothiuronium			C4H11N3S	C(CN)CSC(=N)N	ABXZHBOLRVUXPK-UHFFFAOYSA-N	No	-0.4	133.067	0
129823990	pentaphenylpyrrole			C34H27N	C1=CC=C(C=C1)C2(C=CN(C2(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6	NUIPLZQZLWIGBK-UHFFFAOYSA-N	No	8.6	449.214	0
118374999	PX-102 (trans-isomer)			C29H22Cl3NO4	C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5CC5C6=CC=C(C=C6)C(=O)O)Cl	XBUXXJUEBFDQHD-NHCUHLMSSA-N	No	7.6	553.061	0
6437702	Trimer acid			C54H56O6	C=CC=CC=CC=CC=CC=CC=CC=CCC(=O)OC=CC=CC=CC=CC=CC=CC=CC=CCC(=O)OC=CC=CC=CC=CC=CC=CC=CC=CCC(=O)O	CFQZKFWQLAHGSL-FNTYJUCDSA-N	No	14.3	800.408	0
16217788	Copper iron oxide			CuFe2O4	[O-][Fe]=O.[O-][Fe]=O.[Cu+2]	DXKGMXNZSJMWAF-UHFFFAOYSA-N	Yes	NA	238.779	0
6490	Texanol			C12H24O3	CC(C)C(C(C)(C)COC(=O)C(C)C)O	DAFHKNAQFPVRKR-UHFFFAOYSA-N	No	3.1	216.173	0
70914230	Navoximod			C18H21FN2O2	C1CC(CCC1C(CC2C3=C(C=CC=C3F)C4=CN=CN24)O)O	YGACXVRLDHEXKY-LHPNLFKDSA-N	No	2.1	316.159	0
102861	24851-98-7			C13H22O3	CCCCCC1C(CCC1=O)CC(=O)OC	KVWWIYGFBYDJQC-UHFFFAOYSA-N	No	2.7	226.157	0
162249	Dihydrojasmonate			C13H22O3	CCCCCCC1C(CCC1=O)C(=O)OC	IPWBXORAIBJDDQ-UHFFFAOYSA-N	No	3	226.157	0
228987	80-54-6			C14H20O	CC(CC1=CC=C(C=C1)C(C)(C)C)C=O	SDQFDHOLCGWZPU-UHFFFAOYSA-N	No	3.9	204.151	0
9990113	80871-70-1			C11H13NO2	C1C(CC2=CC=CC=C21)NCC(=O)O	RIJNIVWHYSNSLQ-UHFFFAOYSA-N	No	-0.8	191.095	0
162977	149597-92-2			C15H15NO2	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(C(=O)O)N	PECGVEGMRUZOML-AWEZNQCLSA-N	No	0	241.11	0
16736978	Ku-0063794			C25H31N5O4	CC1CN(CC(O1)C)C2=NC3=C(C=CC(=N3)C4=CC(=C(C=C4)OC)CO)C(=N2)N5CCOCC5	RFSMUFRPPYDYRD-CALCHBBNSA-N	No	2.6	465.238	0
3905	leuhistin			C11H19N3O3	CC(C)CC(C(CC1=CN=CN1)(C(=O)O)O)N	WZFDNGAENBEYMA-UHFFFAOYSA-N	No	-2.3	241.143	0
58511957	UNII-FRD9G40U5B			C18H25FN2OS	C1CCCN(CC1)CCN2C3=C(C=C(C=C3)CCCF)SC2=O	DNGYIBDXSUNKMV-UHFFFAOYSA-N	No	4.1	336.167	0
139340	Sulfur trimer			S3	S=S=S	NVSDADJBGGUCLP-UHFFFAOYSA-N	No	3.5	95.916	0
12257	ISOPROPYL FORMATE		HMDB0040579	C4H8O2	CC(C)OC=O	RMOUBSOVHSONPZ-UHFFFAOYSA-N	No	0.9	88.052	0
22284053	sulfuric acid acetonitrile			C2H5NO4S	CC#N.OS(=O)(=O)O	QQIJAZAJFULXMZ-UHFFFAOYSA-N	Yes	NA	138.994	0
23665558	Potassium tetraphenylborate			C24H20BK	[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[K+]	MAMCUZQNCMYPCY-UHFFFAOYSA-N	Yes	NA	358.13	0
74561	3-Aminopyrazole			C3H5N3	C1=C(NN=C1)N	JVVRJMXHNUAPHW-UHFFFAOYSA-N	No	-0.1	83.048	0
68379135	NE 52-QQ57			C24H28N6O	CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C4=NN=C(O4)C5CCNCC5)C)C	HXPQWNPLNIEJOW-UHFFFAOYSA-N	No	3.5	416.232	0
6439694	UNII-S52VO39565			C22H39NO	CC(=CCCC(=CCN(CCO)CC=C(C)CCC=C(C)C)C)C	RWMPUGIHKQSBJI-JFMUQQRKSA-N	No	6.3	333.303	0
19255	DOTRIACONTANOIC ACID			C32H64O2	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	ICAIHSUWWZJGHD-UHFFFAOYSA-N	No	15	480.491	0
52921591	Fucosylated lacdiNAc			C22H38N2O15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O	UZZNPRAXUPVEEY-HRVOHQSGSA-N	No	-5.8	570.227	0
87964849	l-aspartic acid l-glutamine			C9H17N3O7	C(CC(=O)N)C(C(=O)O)N.C(C(C(=O)O)N)C(=O)O	RGOIEYAZJSYLJT-BHFSHLQUSA-N	Yes	NA	279.107	0
440733	(E)-3-(4-Hydroxyphenyl)acrylaldehyde			C9H8O2	C1=CC(=CC=C1C=CC=O)O	CJXMVKYNVIGQBS-UHFFFAOYSA-N	No	1.8	148.052	0
11417217	Dansyl-L-Asparagine			C16H19N3O5S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CC(=O)N)C(=O)O	LRBOEWHGZIFPKV-LBPRGKRZSA-N	No	0.9	365.105	0
32742	Ethylene/VA copolymer			C6H10O2	C=C.C=CCC(=O)O	DQXBYHZEEUGOBF-UHFFFAOYSA-N	Yes	NA	114.068	0
167653	Aspyrone			C9H12O4	CC1C(C=C(C(=O)O1)C2C(O2)C)O	RCAULRNMJFUWRP-HETMPLHPSA-N	No	-0.1	184.074	0
61482	10125-13-0	D03612		Cl2CuH4O2	O.O.Cl[Cu]Cl	MPTQRFCYZCXJFQ-UHFFFAOYSA-L	Yes	NA	168.888	0
98176	2-HBA			C17H14O3	C1=CC=C(C(=C1)C=CC(=O)C=CC2=CC=CC=C2O)O	YNVAHBUBGBLIEY-UHFFFAOYSA-N	No	3.4	266.094	0
21669942	Senegin III	C17760		C75H112O35	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C(C8(CC7)CO)(CCC1C9(CC(C(C1(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O	QSTBHNPMHXYCII-KJCIHCEPSA-N	No	-1.8	1572.698	0
84956	Dodecyltriphenylphosphonium			C30H40P+	CCCCCCCCCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3	VZXRCMCRCZBKEZ-UHFFFAOYSA-N	No	10.2	431.287	1
75645	Cyclobutylamine			C4H9N	C1CC(C1)N	KZZKOVLJUKWSKX-UHFFFAOYSA-N	No	0.2	71.073	0
225703	1,3-Bis(4-Aminophenyl)urea			C13H14N4O	C1=CC(=CC=C1N)NC(=O)NC2=CC=C(C=C2)N	MAPWYRGGJSHAAU-UHFFFAOYSA-N	No	1.6	242.117	0
24788636	CC-885			C22H21ClN4O4	CC1=C(C=C(C=C1)NC(=O)NCC2=CC3=C(C=C2)C(=O)N(C3)C4CCC(=O)NC4=O)Cl	DOEVCIHTTTYVCC-UHFFFAOYSA-N	No	1.7	440.125	0
24980435	1031195-19-3			C21H21N3O3	CC1=CC=C(O1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C(=O)C	ZQJTYRXKAZFWPK-UHFFFAOYSA-N	No	2.1	363.158	0
56941241	Brilanestrant			C26H20ClFN2O2	CCC(=C(C1=CC=C(C=C1)C=CC(=O)O)C2=CC3=C(C=C2)NN=C3)C4=C(C=C(C=C4)F)Cl	BURHGPHDEVGCEZ-KJGLQBJMSA-N	No	7.4	446.12	0
77846445	Zidebactam			C13H21N5O7S	C1CC(CNC1)C(=O)NNC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O	YCZPXRQPDCXTIO-BBBLOLIVSA-N	No	-4.2	391.116	0
44409094	Dufulin			C19H22FN2O3PS	CCOP(=O)(C(C1=CC=CC=C1F)NC2=NC3=C(C=CC=C3S2)C)OCC	CLASFMUIFVKHQI-UHFFFAOYSA-N	No	4.8	408.107	0
3030062	AP 115			C20H18Cl4N2O4	C1CN(CCN1C(=O)COC2=C(C=CC=C2Cl)Cl)C(=O)COC3=C(C=CC=C3Cl)Cl	UPDIKZPLGSXSGT-UHFFFAOYSA-N	No	4.9	491.999	0
6430305	N-Acetylloline			C10H16N2O2	CC(=O)N(C)C1C2CN3C1C(O2)CC3	YIZSKLHCDNIMHK-GFMAATOTSA-N	No	-0.4	196.121	0
6430303	N-Formylloline			C9H14N2O2	CN(C=O)C1C2CN3C1C(O2)CC3	YHLKXYXFUCTURZ-KRBWIIOGSA-N	No	-0.4	182.106	0
11513734	1,2,4,5-Tetroxane			C2H4O4	C1OOCOO1	UYVWNPAMKCDKRB-UHFFFAOYSA-N	No	0	92.011	0
11645581	9-nitro-9E-octadecenoic acid		HMDB0062738	C18H33NO4	CCCCCCCCC=C(CCCCCCCC(=O)O)[N+](=O)[O-]	CQOAKBVRRVHWKV-SAPNQHFASA-N	No	6.7	327.241	0
14529	2-(4-methylphenyl)propan-2-ol		HMDB0029652	C10H14O	CC1=CC=C(C=C1)C(C)(C)O	XLPDVYGDNRIQFV-UHFFFAOYSA-N	No	2	150.104	0
22873	HEXYL HEXANOATE		HMDB0033619	C12H24O2	CCCCCCOC(=O)CCCCC	NCDCLPBOMHPFCV-UHFFFAOYSA-N	No	4.4	200.178	0
21006	Octyl hexanoate			C14H28O2	CCCCCCCCOC(=O)CCCCC	CMNMHJVRZHGAAK-UHFFFAOYSA-N	No	5.3	228.209	0
8164	Octyl acetate		HMDB0038602	C10H20O2	CCCCCCCCOC(=O)C	YLYBTZIQSIBWLI-UHFFFAOYSA-N	No	3.4	172.146	0
61030	Octyl butyrate		HMDB0034136	C12H24O2	CCCCCCCCOC(=O)CCC	PWLNAUNEAKQYLH-UHFFFAOYSA-N	No	4.2	200.178	0
101058083	Difructose dianhydride			C12H20O10	C1C2C(C(C(O2)(OCC3C(C(C(O1)(O3)CO)O)O)CO)O)O	WMUHBTATSZQNJG-DHUNHFROSA-N	No	-3.7	324.106	0
9856996	52448-17-6			C11H11BrN2O2	C1=CC2=C(C=C1Br)NC=C2CC(C(=O)O)N	OAORYCZPERQARS-VIFPVBQESA-N	No	-0.2	282	0
10325914	Met-Gln-Cys-Asn-Ser			C20H35N7O9S2	CSCCC(C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)O)N	UUQPPOHFWMLIGT-VLJOUNFMSA-N	No	-7.2	581.194	0
67065404	SCHEMBL1526941			C4H7N3O	C1C=CNN1C(=O)N	PPVUWDCETZMPLT-UHFFFAOYSA-N	No	-0.5	113.059	0
19063555	dimethylaminopropylcarbodiimide			C6H13N3	CN(C)CCCN=C=N	ISCMYZGMRHODRP-UHFFFAOYSA-N	No	1.5	127.111	0
20259118	1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid			C7H5N3O2	C1=CN=C2C(=C1C(=O)O)C=NN2	YYFCUONIEOBXOD-UHFFFAOYSA-N	No	0.3	163.038	0
9623	Carbonyl fluoride			CF2O	C(=O)(F)F	IYRWEQXVUNLMAY-UHFFFAOYSA-N	No	0.8	65.992	0
6425761	beta-Methylfentanyl			C23H30N2O	CCC(=O)N(C1CCN(CC1)CC(C)C2=CC=CC=C2)C3=CC=CC=C3	UXIGUKSHASXDNI-UHFFFAOYSA-N	No	4.4	350.236	0
62278	78995-10-5			C22H28N2O2	CCC(=O)N(C1CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3	JEFVHLMGRUJLET-UHFFFAOYSA-N	No	2.9	352.215	0
89479509	DPhPMPO			C17H18NO2P	CC1(CCC=[N+]1[O-])P(=O)(C2=CC=CC=C2)C3=CC=CC=C3	SHTDZZFUBGMWNP-UHFFFAOYSA-N	No	1.7	299.108	0
4682588	lysylleucine		HMDB0028955	C12H25N3O3	CC(C)CC(C(=O)O)NC(=O)C(CCCCN)N	ATIPDCIQTUXABX-UHFFFAOYSA-N	No	-3	259.19	0
3800205	Leu-arg		HMDB0028923	C12H25N5O3	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N	SENJXOPIZNYLHU-UHFFFAOYSA-N	No	-4	287.196	0
289928	Thieno[2,3-b]pyridine			C7H5NS	C1=CC2=C(N=C1)SC=C2	SMZMHUCIDGHERP-UHFFFAOYSA-N	No	2.2	135.014	0
102146	Bolasterone	"C14475;D03144"	HMDB0006048	C21H32O2	CC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)(C)O)C	IVFYLRMMHVYGJH-VLOLGRDOSA-N	No	3.6	316.24	0
132472116	THI 52			C21H22BrNO2	C1CNC(C2=CC(=C(C=C21)O)O)CCC3=CC=CC4=CC=CC=C43.Br	RTAAJQDSEYFENL-UHFFFAOYSA-N	Yes	NA	399.083	0
10163420	UNII-7F4TZ7XGMO			C20H25Cl2N3O5S	CCN(CC)S(=O)(=O)C1=CC(=C(C(=C1)NC(=O)C2=CC(=C(C(=C2)Cl)O)Cl)OC)N(C)C	DFHUSLVYQHBBEV-UHFFFAOYSA-N	No	3.6	489.089	0
116217	D 287			C16H17IN2O2S2	C[S+](C)CCOC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3.[I-]	DULGCNRYOIVFNY-UHFFFAOYSA-M	Yes	NA	459.978	0
160531	Androst-5-ene-3,17-dione	C20252	HMDB0062415	C19H26O2	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(=O)C4)C	SQGZFRITSMYKRH-QAGGRKNESA-N	No	2.9	286.193	0
9181	Benz[c]acridine	C19338		C17H11N	C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4N=C32	OAPPEBNXKAKQGS-UHFFFAOYSA-N	No	4.8	229.089	0
9845876	FP16CM			C23H29FO7	CC12CC(C3(C(C1CC(C2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=CC43C)F)O	MTXPTQKSKYSPNG-VRRZBTPDSA-N	No	1	436.19	0
16218899	Amikacin hydrate			C22H45N5O14	C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N.O	DTSOZYYWEZJFSS-XTHCGPPUSA-N	Yes	NA	603.296	0
73075	Isodonin			C20H26O6	CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C	MQOJPNKACWKUGI-UJBBOIRVSA-N	No	1.8	362.173	0
14123091	14284-87-8			C15H21GdO6	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Gd+3]	IQGAADOKZGEEQE-LNTINUHCSA-K	Yes	NA	455.058	0
3048156	D 247			C19H22ClN3O2S	C1CCN(C1)CCCOC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	GTVWNHUFFJDNQF-UHFFFAOYSA-N	Yes	NA	391.112	0
10037656	loxoprofen active metabolite			C15H20O3	CC(C1=CC=C(C=C1)CC2CCCC2O)C(=O)O	SHAHPWSYJFYMRX-GDLCADMTSA-N	No	2.7	248.141	0
69249446	4-estrenediol			C18H28O2	C1CC=C2CCC3C(C2C1)CCC4(C3CCC4)C(O)O	CCKIUJJSFRKLBO-VNIVASGNSA-N	No	4	276.209	0
129849727	4-estrenedione			C18H24O2	CC12CCC3C(C1CC(=O)C2=O)CCC4=CCCCC34	GONQXGNAJGKRTE-KIBLCYBISA-N	No	3.2	272.178	0
598099	8-chloro-7H-purin-6-amine			C5H4ClN5	C1=NC2=C(C(=N1)N)NC(=N2)Cl	FBVALAOQISRDRY-UHFFFAOYSA-N	No	0.7	169.016	0
129628399	methylcarbapenem			C7H9NO	CC1C=CN2C1CC2=O	YKMONJZIUAOVEM-GDVGLLTNSA-N	No	0.3	123.068	0
3009010	Mepartricin A			C60H88N2O19	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O	GVEVTKSEPQUIJA-AKZXFYOWSA-N	No	3.6	1140.598	0
9935249	Tipifarnib (S enantiomer)			C27H22Cl2N4O	CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N	PLHJCIYEEKOWNM-MHZLTWQESA-N	No	4.1	488.117	0
10025649	LS-191838			C27H27NO4	CCCC1=C(C=CC(=C1)OC2=CC=CC=C2)OCCC3=CC4=C(N3)C=CC(=C4)CC(=O)O	DFFOSEJNFZUOSK-UHFFFAOYSA-N	No	6.3	429.194	0
127092	2-diazonio-1-(5-oxopyrrolidin-2-yl)ethenolate			C6H7N3O2	C1CC(=O)NC1C(=O)C=[N+]=[N-]	IOAYBZOIAADCTA-UHFFFAOYSA-N	No	-0.6	153.054	0
6918263	Phenserine tartrate			C24H29N3O8	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C.C(C(C(=O)O)O)(C(=O)O)O	XKKPTCVQEJZDGT-PWUAAHBCSA-N	Yes	NA	487.195	0
207982	AG 54			C10H14N2S	CC1=NC(=CC=C1)CC(=S)N(C)C	LONOFDILBMBXAF-UHFFFAOYSA-N	No	1.3	194.088	0
6327869	Diphenylphosphine oxide			C12H10OP+	C1=CC=C(C=C1)[P+](=O)C2=CC=CC=C2	YFPJFKYCVYXDJK-UHFFFAOYSA-N	No	2.5	201.047	1
101024995	Idoxanthin			C40H54O4	CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	DNKQGUYVWUAYIE-JONJQQATSA-N	No	9.5	598.402	0
69007964	SCHEMBL4338679			C6H11NO2	C1CC(OC1)CC#N.O	DRNDUZRPDGUSKG-UHFFFAOYSA-N	Yes	NA	129.079	0
447025	21653-99-6			C6H14N2O	C(CCN)CC(C=O)N	YUZOKOFJOOANSW-LURJTMIESA-N	No	-1	130.111	0
85666265	2,3',4-Tribromobiphenyl			C12H7Br3	C1=CC(=CC(=C1)Br)C2=C(C=C(C=C2)Br)Br	DMFDJINIFGGINS-UHFFFAOYSA-N	No	5.6	389.808	0
76302	Hydroxychlor	C14136		C14H11Cl3O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O	IUGDILGOLSSKNE-UHFFFAOYSA-N	No	4.9	315.982	0
24821862	Glycyrrhizic Acid Monoammonium Salt			C42H66NO16+	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[NH4+]	ILRKKHJEINIICQ-OOFFSTKBSA-O	Yes	NA	840.438	1
9982	Etilamfetamine	D07114		C11H17N	CCNC(C)CC1=CC=CC=C1	YAGBSNMZQKEFCO-UHFFFAOYSA-N	No	2.5	163.136	0
20006	Dimethylamphetamine		HMDB0041880	C11H17N	CC(CC1=CC=CC=C1)N(C)C	OBDSVYOSYSKVMX-UHFFFAOYSA-N	No	2.7	163.136	0
9918079	Alemcinal	D02801		C38H67NO10	CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(CC(O3)C)(C)OC)C)OC4C(C(CC(O4)C)N(C)CC)O)C)C)C)O)C	IWTSXJNGTTXMFK-KTQUSEMZSA-N	No	5	697.476	0
6452135	Diglyceryl monooleate			C24H46O6	CCCCCCCCC=CCCCCCCCC(=O)OC(CCOCCC(O)O)O	PVTCPBFBMLIOTI-KTKRTIGZSA-N	No	6.4	430.329	0
62921	Cephalexin monohydrate	"C08099;D00906"		C16H19N3O5S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.O	AVGYWQBCYZHHPN-CYJZLJNKSA-N	Yes	NA	365.105	0
86138	Fenbuconazole	C18461		C19H17ClN4	C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N	RQDJADAKIFFEKQ-UHFFFAOYSA-N	No	3.2	336.114	0
169682	4-(2-Aminoethyl)benzenesulfonamide			C8H12N2O2S	C1=CC(=CC=C1CCN)S(=O)(=O)N	FXNSVEQMUYPYJS-UHFFFAOYSA-N	No	-0.2	200.062	0
135430276	Rifabutin Isoniazid			C52H69N7O12	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C.C1=CN=CC=C1C(=O)NN	IJSZWYXCJCLFDE-OTGVDLQNSA-N	Yes	NA	983.5	0
122839	Sennidine A			C30H18O10	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O	JPMRHWLJLNKRTJ-UHFFFAOYSA-N	No	4.8	538.09	0
92826	Sennidin A			C30H18O10	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O	JPMRHWLJLNKRTJ-FGZHOGPDSA-N	No	4.8	538.09	0
401129	UNII-CUX41G3911		HMDB0040293	C23H20O11	COC1=C(C=C(C=C1O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O)O	BMJHAAZDURGGSC-TZIWHRDSSA-N	No	2.6	472.101	0
23583136	UNII-SQK5F3Y21Q		HMDB0041668	C24H22O11	COC1=C(C=C(C=C1O)C2C(CC3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)O)OC)O)O	HFWSXNDMKGHKRD-NHCUHLMSSA-N	No	2.9	486.116	0
129826554	deoxycholylethylamine			C26H45NO3	CC(CCC(=O)C(C)N)C1CCC2C1(C(CC3C2C(CC4C3(CCCC4)C)O)O)C	GEWQPWBCLDOHLH-UHFFFAOYSA-N	No	4.9	419.34	0
2688	CGP 37157			C15H11Cl2NOS	C1C(=O)NC2=C(C=C(C=C2)Cl)C(S1)C3=CC=CC=C3Cl	KQEPIRKXSUIUTH-UHFFFAOYSA-N	No	4.3	322.994	0
133003	Dbd-cocl			C11H13ClN4O4S	CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N(C)CC(=O)Cl	NAIIBGUHMHXMNS-UHFFFAOYSA-N	No	1	332.035	0
16755650	1beta-methylcarbapenem			C7H9NO	CC1C=CN2C1CC2=O	YKMONJZIUAOVEM-WDSKDSINSA-N	No	0.3	123.068	0
14752829	serylaspartic acid		HMDB0029035	C7H12N2O6	C(C(C(=O)O)NC(=O)C(CO)N)C(=O)O	VBKBDLMWICBSCY-UHFFFAOYSA-N	No	-5.2	220.07	0
135400895	Dioxolane guanosine			C9H11N5O4	C1C(OC(O1)CO)N2C=NC3=C2N=C(NC3=O)N	DXNPMWVLIOKPNO-RFZPGFLSSA-N	No	-1.9	253.081	0
6296717	CHALCONE ANALOG			C24H20O5	COC1=CC(=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3)OCC4=CC=CC=C4	ASBHMHPBHPYMIS-YRNVUSSQSA-N	No	4.9	388.131	0
53405445	methoxy cinnamate			C10H10O3	COOC(=O)C=CC1=CC=CC=C1	RHVFQZBLXHBCRT-UHFFFAOYSA-N	No	2.7	178.063	0
7210	94-91-7			C17H18N2O2	CC(CN=CC1=CC=CC=C1O)N=CC2=CC=CC=C2O	RURPJGZXBHYNEM-UHFFFAOYSA-N	No	2.5	282.137	0
21582894	hydroxyhopanone			C30H50O2	CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)C	NVNUNRUPWXZKAL-YKHKZODKSA-N	No	8	442.381	0
9832350	Sitoindoside I			C51H90O7	CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O	JCLYMCVRBRHEHI-TWDDPRSNSA-N	No	15.1	814.669	0
10018937	mulinolic acid			C20H32O3	CC(C)C1CCC2C1(CCC3(C2C=CC(CC3)(C)O)C)C(=O)O	LRZJASNGRXSNCR-MXFTUIMMSA-N	No	4.3	320.235	0
10383143	Azorellanol			C22H36O3	CC(C)C1CCC2C1(CC(C3(C24CC4C(CC3)(C)O)C)OC(=O)C)C	KLONPCIQOJGNBV-NBWOUMIXSA-N	No	4.9	348.266	0
10614343	Mulin-11,13-dien-20-oic acid			C20H30O2	CC1=CCC2(CCC3(C(C2C=C1)CCC3C(C)C)C(=O)O)C	VLUGUFKIJBWGCW-QQBOBMDFSA-N	No	5.3	302.225	0
23675050	UNII-1EV65QT62C			C54H85NaO27S	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CC(C67C5(CCC6(C(OC7=O)(C)C8CCC(O8)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)OC)O)O.[Na+]	KXDQPKMJSMCBEY-VOFJYVFSSA-M	Yes	NA	1220.49	0
71463896	67416-61-9			C32H48O5	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C	HMMGKOVEOFBCAU-XTTIIYOSSA-N	No	7.2	512.35	0
7015702	28057-52-5			C4H8N2O3	C(C(C(=O)N)N)C(=O)O	PMLJIHNCYNOQEQ-REOHCLBHSA-N	No	-4.5	132.053	0
2776957	10300-69-3			C2H6Cl2N2	C(C(=N)N)Cl.Cl	GUPOZVHRTJYZCX-UHFFFAOYSA-N	Yes	NA	127.991	0
22243895	4-anilinoquinoline-3-carbonitrile			C16H11N3	C1=CC=C(C=C1)NC2=C(C=NC3=CC=CC=C32)C#N	IYLIRRZCLARWKQ-UHFFFAOYSA-N	No	4	245.095	0
65997	Lerisetron			C18H20N4	C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4	PWWDCRQZITYKDV-UHFFFAOYSA-N	No	2.8	292.169	0
29976	dilazep hydrochloride			C31H46Cl2N2O10	COC1=CC(=CC(=C1OC)OC)C(=O)OCCC[NH+]2CCC[NH+](CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-].[Cl-]	VILIWRRWAWKXRW-UHFFFAOYSA-N	Yes	NA	676.253	0
86572989	Novuridine			C9H11N5O4	COC1C(CC(O1)N2C=CC(=O)NC2=O)N=[N+]=[N-]	FUELZDHGXJKHOX-ARDNSNSESA-N	No	0.3	253.081	0
101120926	D-Pyridinoline			C18H29N4O7+	C1=C[N+](=CC(=C1CC(C(=O)O)N)CCC(C(=O)O)N)CC(CCC(C(=O)O)N)O	BKSUEJUNCSWOPS-QPSCCSFWSA-O	No	-8.9	413.204	1
121951	25680-68-6			C21H32O2	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C	QWVWXRKHAXWWSV-QYYVTAPASA-N	No	4	316.24	0
55300998	n-methylenvaline			C6H11NO2	CC(C)C(C(=O)O)N=C	IUPZUIUDGMQIRB-YFKPBYRVSA-N	No	2.5	129.079	0
11229486	Cloven			C15H24	CC1(C=CC23C1CCC(C2)(CCC3)C)C	MKZIRHIVARSBHI-CFVMTHIKSA-N	No	5.8	204.188	0
55285	DOTARIZINE			C29H34N2O2	C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5	LRMJAFKKJLRDLE-UHFFFAOYSA-N	No	4.9	442.262	0
87819	Acepifylline			C22H30N10O8	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CNCCN1	HAAJFUJFGYCCPU-UHFFFAOYSA-N	Yes	NA	562.225	0
189098	Tetraglucoside			C24H42O21	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O)O)O)O)O)O	HDKHYSDETIRMHM-CDGFVBQXSA-N	No	-9.3	666.222	0
9798429	CHEMBL97170			C19H25ClN2O2	C1CCC(C1)N2CCN(CC2)C(=O)CCC(=O)C3=CC=C(C=C3)Cl	VPARRMQGLNFBBR-UHFFFAOYSA-N	No	2.7	348.16	0
156615	(R)-alpha-Methylhistamine			C6H11N3	CC(CC1=CN=CN1)N	XNQIOISZPFVUFG-RXMQYKEDSA-N	No	-0.3	125.095	0
70695642	Pentalyte			Cl2H3K2MgNa3O12P2S	OP(=O)(O)[O-].OP(=O)([O-])[O-].[O-]S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Mg+2].[Cl-].[Cl-].[K+].[K+]	DWAYUNSAAKQFJZ-UHFFFAOYSA-G	Yes	NA	529.702	0
3027979	3,5-Dimethylphenyl carbamate			C9H11NO2	CC1=CC(=CC(=C1)OC(=O)N)C	SBTVLCPCSXMWIQ-UHFFFAOYSA-N	No	1.8	165.079	0
40914	Agn-2979			C19H28N2O3	CC1(CC(=O)NC(=O)C1(CCCN(C)C)C2=CC(=CC=C2)OC)C	UJFNSGBGJMRZKS-UHFFFAOYSA-N	No	2.4	332.21	0
6436493	Ardisiaquinone A			C30H40O8	COC1=CC(=O)C(=C(C1=O)CCCCCCCC=CCCCCCCCC2=C(C(=O)C=C(C2=O)OC)O)O	RSYDDJMZYDRCOF-ARJAWSKDSA-N	No	7.1	528.272	0
46881287	Rescovitine			C19H28N6O	CCC(CO)NC1=NC2=C(C(=N1)NCC3=CC=CC=C3)NCN2C(C)C	RMSINZVFNDWCCK-OAHLLOKOSA-N	No	3.7	356.232	0
10717400	Hydroxamate 25			C10H13F9N2O4S	CC(C)CC(C(=O)NO)NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F	STWCTQDLUUVJMC-UHFFFAOYSA-N	No	3.1	428.045	0
155435	Acolbifene			C29H31NO4	CC1=C(C(OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O	DUYNJNWVGIWJRI-LJAQVGFWSA-N	No	5.2	457.225	0
76028	2-Thienyllithium			C4H3LiS	[Li+].C1=CS[C-]=C1	SNHOZPMHMQQMNI-UHFFFAOYSA-N	Yes	NA	90.012	0
11831277	1-naphthylmagnesium bromide			C10H7BrMg	C1=CC=C2[C-]=CC=CC2=C1.[Mg+2].[Br-]	VCBWOINKHDKRAF-UHFFFAOYSA-M	Yes	NA	229.958	0
21707724	SCHEMBL290268			C23H25N5O2	C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=CC3=CC=CC=C32	CVWZIGOXWLVKHP-UHFFFAOYSA-N	No	2.6	403.201	0
66870917	Tazarotenic Acid Sulfoxide			C19H17NO3S	CC1(CCS(=O)C2=C1C=C(C=C2)C#CC3=NC=C(C=C3)C(=O)O)C	SMCJVZRFBIOWHW-UHFFFAOYSA-N	No	2.8	339.093	0
9834037	1-Benzothiepin			C10H8S	C1=CC=C2C(=C1)C=CC=CS2	NIGNBCLEMMGDQP-UHFFFAOYSA-N	No	3.4	160.035	0
151114	Exatecan mesylate	D01432		C25H30FN3O9S	CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O.CS(=O)(=O)O.O.O	FXQZOHBMBQTBMJ-MWPGLPCQSA-N	Yes	NA	567.169	0
6918249	Exatecan mesylate			C25H26FN3O7S	CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O.CS(=O)(=O)O	BICYDYDJHSBMFS-GRGFAMGGSA-N	Yes	NA	531.148	0
137178707	5-methyltetrahydrofolate S-adenosylmethionine			C35H47N13O11S	CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)OS(C)(CCC(C(=O)O)N)CC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)C(=O)O	YVLDXIXVVKKJJC-MKEBNSTBSA-N	No	-4.5	857.324	0
4740	pentoxifylline	"C07424;D00501"	HMDB0014944	C13H18N4O3	CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	No	0.3	278.138	0
44134661	GUAR GUM			C10H14N5Na2O12P3	C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O.[Na+].[Na+]	JEKDCIBJADJZSK-UHFFFAOYSA-L	Yes	NA	534.965	0
5339	sulfasalazine	"C07316;D00448"	HMDB0014933	C18H14N4O5S	C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O	NCEXYHBECQHGNR-UHFFFAOYSA-N	No	-0.7	398.068	0
22318	Sodium aurothiomalate			C4H3AuNa2O4S	C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+]	VXIHRIQNJCRFQX-UHFFFAOYSA-K	Yes	NA	389.921	0
5852	D-Penicillamine	"C07418;D00496"		C5H11NO2S	CC(C)(C(C(=O)O)N)S	VVNCNSJFMMFHPL-VKHMYHEASA-N	No	-1.8	149.051	0
72095	Parsalmide			C14H18N2O2	CCCCNC(=O)C1=C(C=CC(=C1)N)OCC#C	DXHYQIJBUNRPJT-UHFFFAOYSA-N	No	1.9	246.137	0
145068	nitric oxide	"C00533;D00074"	HMDB0003378	NO	[N]=O	MWUXSHHQAYIFBG-UHFFFAOYSA-N	No	0.2	29.998	0
14520	citiolone	D07105		C6H9NO2S	CC(=O)NC1CCSC1=O	NRFJZTXWLKPZAV-UHFFFAOYSA-N	No	-0.3	159.035	0
9001	TIRON	C11159		C6H4Na2O8S2	C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+]	ISWQCIVKKSOKNN-UHFFFAOYSA-L	Yes	NA	313.914	0
457193	actinomycin D		HMDB0015105	C62H86N12O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	RJURFGZVJUQBHK-IIXSONLDSA-N	No	3.8	1254.628	0
2019	actinomycin D	"C06770;D00214"		C62H86N12O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	RJURFGZVJUQBHK-UHFFFAOYSA-N	No	3.8	1254.628	0
3440	furosemide	"C07017;D00331"	HMDB0001933	C12H11ClN2O5S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	No	2	330.008	0
23666112	Levothyroxine sodium	"C08212;D11113"		C15H10I4NNaO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.[Na+]	YDTFRJLNMPSCFM-YDALLXLXSA-M	Yes	NA	798.669	0
20835957	Lucifer yellow			C13H8Li2N4O9S2	[Li+].[Li+].C1=C(C=C2C3=C1C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)[O-])C(=O)NN)S(=O)(=O)[O-]	DLBFLQKQABVKGT-UHFFFAOYSA-L	Yes	NA	442.005	0
16130922	Vat Yellow 33			C54H32N4O6	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)NC8=CC=CC9=C8C(=O)C1=CC=CC=C1C9=O	AJDUTMFFZHIJEM-UHFFFAOYSA-N	No	11.6	832.232	0
2205	Antipain			C27H44N10O6	CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O	SDNYTAYICBFYFH-UHFFFAOYSA-N	No	-2.7	604.345	0
5995	testosterone propionate	"C08158;D00959"	HMDB0015489	C22H32O3	CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	PDMMFKSKQVNJMI-BLQWBTBKSA-N	No	4.4	344.235	0
36523	Dirigestran	C07607	HMDB0014782	C55H75N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	XLXSAKCOAKORKW-UHFFFAOYSA-N	No	-2.4	1181.573	0
16133899	Oligonucleotide			C195H245N78O114P19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O	JLCPHMBAVCMARE-UHFFFAOYSA-N	No	-37.7	6093.085	0
9034	METHOHEXITAL	"C07844;D04985"	HMDB0014617	C14H18N2O3	CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	NZXKDOXHBHYTKP-UHFFFAOYSA-N	No	2.3	262.132	0
104866	methyl 1h-benzimidazol-2-ylcarbamate- 1-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1h-1,2,4-triazole(1:1)			C25H24F2N6O2Si	COC(=O)NC1=NC2=CC=CC=C2N1.C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F	VQLYBLABXAHUDN-UHFFFAOYSA-N	Yes	NA	506.17	0
16398721	concanavalin			C10H13N5O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]	HBOMLICNUCNMMY-KJFJCRTCSA-N	No	0	267.097	0
24085	MERCURIC CHLORIDE	D01905		Cl2Hg	Cl[Hg]Cl	LWJROJCJINYWOX-UHFFFAOYSA-L	No	NA	271.908	0
23931	Mercury	C01319		Hg	[Hg]	QSHDDOUJBYECFT-UHFFFAOYSA-N	No	NA	201.971	0
449005	cardiolipin		HMDB0056960	C81H158O17P2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC	XVTUQDWPJJBEHJ-KZCWQMDCSA-N	No	30.5	1465.097	0
101620072	Hapten			C26H26ClN5O3S	CC1C2=NN=C(N2C3=C(C4=C(S3)CN(CC4)C(=O)C5CC5)C(=N1)C6=C(C=C(C=C6)CCC(=O)O)Cl)C	TZLVPZHFTNILRH-ZDUSSCGKSA-N	No	3.2	523.144	0
6954	PICRIC ACID			C6H3N3O7	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]	OXNIZHLAWKMVMX-UHFFFAOYSA-N	No	0.9	228.997	0
126186	6-Methoxy-N-ethylquinolinium			C12H14ClNO	CC[N+]1=CC=CC2=C1C=CC(=C2)OC.[Cl-]	JFDLMJJVKVMQAW-UHFFFAOYSA-M	Yes	NA	223.076	0
30165	Iodide	C00708	HMDB0012238	I-	[I-]	XMBWDFGMSWQBCA-UHFFFAOYSA-M	No	0.9	126.904	-1
91739	Quinclorac	C18806		C10H5Cl2NO2	C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl	FFSSWMQPCJRCRV-UHFFFAOYSA-N	No	3	240.97	0
8643	acridin-9-amine hydrochloride	D02905		C13H11ClN2	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N.Cl	FTGPOQQGJVJDCT-UHFFFAOYSA-N	Yes	NA	230.061	0
4549	NPPB	C13705		C16H16N2O4	C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O	WBSMIPAMAXNXFS-UHFFFAOYSA-N	No	4.1	300.111	0
4086	metaproterenol	"C07144;D08300"	HMDB0014954	C11H17NO3	CC(C)NCC(C1=CC(=CC(=C1)O)O)O	LMOINURANNBYCM-UHFFFAOYSA-N	No	0.7	211.121	0
53462828	Thyroid hormones			C30H23I7N2O8	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O.C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N	PVQQWBPTBLFFMS-UHFFFAOYSA-N	Yes	NA	1427.477	0
5280754	cyclosporin A	"C05086;D00184"		C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-IMVLJIQESA-N	No	7.5	1201.841	0
2909	cyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-UHFFFAOYSA-N	No	7.5	1201.841	0
6476564	Cyclosporin H			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-JLPRAAIDSA-N	No	7.5	1201.841	0
3907	LTC4 (Leukotriene C4)			C30H47N3O9S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	GWNVDXQDILPJIG-UHFFFAOYSA-N	No	0.7	625.303	0
443295	N-Formyl-Met-Leu-Phe	C11596		C21H31N3O5S	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)NC=O	PRQROPMIIGLWRP-BZSNNMDCSA-N	No	1.5	437.198	0
5280757	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-TVIXENOKSA-N	No	4	904.446	0
433902	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-UHFFFAOYSA-N	No	4	904.446	0
442070	PHORBOL	C09155		C20H28O6	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O	QGVLYPPODPLXMB-UBTYZVCOSA-N	No	-0.8	364.189	0
18633279	Phorbol 13-myristate			C34H54O7	CCCCCCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2O)C)O)C=C(C4=O)C)O)CO	CESGKXMBHGUQTB-VONOSFMSSA-N	No	6	574.387	0
123370	Formyl radical			CHO	[CH]=O	CFHIDWOYWUOIHU-UHFFFAOYSA-N	No	1.2	29.003	0
31307	triamcinolone	D00385	HMDB0014758	C21H27FO6	CC12CC(C3(C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC43C)F)O	GFNANZIMVAIWHM-OBYCQNJPSA-N	No	1.2	394.179	0
6436	TRIAMCINOLONE ACETONIDE	"C08183;D00983"		C24H31FO6	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C	YNDXUCZADRHECN-JNQJZLCISA-N	No	2.5	434.21	0
5865	prednisone	C07370	HMDB0014773	C21H26O5	CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C	XOFYZVNMUHMLCC-ZPOLXVRWSA-N	No	1.5	358.178	0
6780	ANTHRAQUINONE	C16207		C14H8O2	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O	RZVHIXYEVGDQDX-UHFFFAOYSA-N	No	3.4	208.052	0
5360515	naltrexone	"C07253;D05113"	HMDB0014842	C20H23NO4	C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O	DQCKKXVULJGBQN-XFWGSAIBSA-N	No	1.9	341.163	0
5360697	DEXTRORPHAN		HMDB0060552	C17H23NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O	JAQUASYNZVUNQP-PVAVHDDUSA-N	No	3.1	257.178	0
4380	Clorgiline	"C11685;D03248"		C13H15Cl2NO	CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C	BTFHLQRNAMSNLC-UHFFFAOYSA-N	No	4.2	271.053	0
3559	haloperidol	"C01814;D00136"	HMDB0014645	C21H23ClFNO2	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	LNEPOXFFQSENCJ-UHFFFAOYSA-N	No	3.2	375.14	0
65341	Proadifen hydrochloride	D05614		C23H32ClNO2	CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC.Cl	FHIKZROVIDCMJA-UHFFFAOYSA-N	Yes	NA	389.212	0
36511	Substance P			C63H98N18O13S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N	ADNPLDHMAVUMIW-CUZNLEPHSA-N	No	-2.3	1346.728	0
55582	Substance K			C50H80N14O14S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)N	HEAUFJZALFKPBA-UHFFFAOYSA-N	No	-4.8	1132.57	0
16133219	beta-Lipotropin 61-76)			C77H120N18O26S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	NXSIJWJXMWBCBX-UHFFFAOYSA-N	No	-9.7	1744.834	0
3562	halothane	"C07515;D00542"	HMDB0015290	C2HBrClF3	C(C(F)(F)F)(Cl)Br	BCQZXOMGPXTTIC-UHFFFAOYSA-N	No	2.3	195.89	0
53232	lovastatin	"C07074;D00359"	HMDB0014372	C24H36O5	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C	PCZOHLXUXFIOCF-BXMDZJJMSA-N	No	4.3	404.256	0
2796	clofibrate	"C06916;D00279"	HMDB0014774	C12H15ClO3	CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl	KNHUKKLJHYUCFP-UHFFFAOYSA-N	No	3.3	242.071	0
137849	Acetyl radical			C2H3O	C[C]=O	TUCNEACPLKLKNU-UHFFFAOYSA-N	No	-0.3	43.018	0
44305325	ISHKDMQLGR			C49H85N17O15S	CCC(C)C(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)N	ASROOJRFUZQUBC-MUHZOXKTSA-N	No	-9.4	1183.613	0
9409	evans blue	C19422		C34H24N6Na4O14S4	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]	ATNOAWAQFYGAOY-UHFFFAOYSA-J	Yes	NA	959.982	0
13882987	106402-41-9			C7H16ClNO3	CC(C)(C)OC(=O)C(CO)N.Cl	TUDHOGYHZNNYHW-JEDNCBNOSA-N	Yes	NA	197.082	0
65045	635-76-7			C12H10ClN3S	C1=CC2=C(C=C1N)SC3=CC(=N)C=CC3=N2.Cl	PVPBBTJXIKFICP-UHFFFAOYSA-N	Yes	NA	263.028	0
4792	Phorbol acetate, myristate			C36H56O8	CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C	PHEDXBVPIONUQT-UHFFFAOYSA-N	No	6.5	616.398	0
783	Hydrogen	C00282	HMDB0001362	H2	[HH]	UFHFLCQGNIYNRP-UHFFFAOYSA-N	No	0	2.016	0
71751772	137342-95-1			C35H49N3O5	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C24C=CC5(C3(C(CC(C5)O)O)C)N6N4C(=O)N(C6=O)C7=CC=CC=C7)C	RVRCZEWXGQLAHF-SFPINSCJSA-N	No	5.4	591.367	0
4201	minoxidil	D00418	HMDB0014494	C9H15N5O	C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O	ZIMGGGWCDYVHOY-UHFFFAOYSA-N	No	1.2	209.128	0
17334	Chlorflurenol-methyl			C15H11ClO3	COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O	LINPVWIEWJTEEJ-UHFFFAOYSA-N	No	3	274.04	0
21585056	ethanol ether			C6H16O2	CCO.CCOCC	PSLIMVZEAPALCD-UHFFFAOYSA-N	Yes	NA	120.115	0
3016	diazepam	"C06948;D00293"	HMDB0014967	C16H13ClN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	AAOVKJBEBIDNHE-UHFFFAOYSA-N	No	3	284.072	0
3608	Hexobarbital	"C11723;D01071"	HMDB0015444	C12H16N2O3	CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2	UYXAWHWODHRRMR-UHFFFAOYSA-N	No	1.5	236.116	0
3000715	thiopental	C07521	HMDB0014737	C11H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	IUJDSEJGGMCXSG-UHFFFAOYSA-N	No	2.9	242.109	0
3373	flumazenil	"C07825;D00697"	HMDB0015336	C15H14FN3O3	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C	OFBIFZUFASYYRE-UHFFFAOYSA-N	No	1	303.102	0
134664	Benzodiazepine			C9H8N2	C1=CC=C2C(=C1)C=CC=NN2	SVUOLADPCWQTTE-UHFFFAOYSA-N	No	1.9	144.069	0
10252	N-Acetyl-2-hydroxybenzamide			C9H9NO3	CC(=O)NC(=O)C1=CC=CC=C1O	JZWFDVDETGFGFC-UHFFFAOYSA-N	No	1.1	179.058	0
168876	Acyl SA glucuronide		HMDB0010314	C13H14O9	C1=CC=C(C(=C1)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	IXVVXKRKCLJCKA-UNLLLRGISA-N	No	0.1	314.064	0
5281877	Retinoyl glucuronide	C11061	HMDB0003141	C26H36O8	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)C	MTGFYEHKPMOVNE-NEFMKCFNSA-N	No	4.4	476.241	0
62657	Potassium phosphate			K3O4P	[O-]P(=O)([O-])[O-].[K+].[K+].[K+]	LWIHDJKSTIGBAC-UHFFFAOYSA-K	Yes	NA	211.845	0
24933	URANYL NITRATE			H2N2O8U	[N+](=O)(O)[O-].[N+](=O)(O)[O-].O=[U]=O	MKYNHKOAYQRSBD-UHFFFAOYSA-N	Yes	NA	396.032	0
943	nitrate		HMDB0002878	NO3-	[N+](=O)([O-])[O-]	NHNBFGGVMKEFGY-UHFFFAOYSA-N	No	-1.4	61.988	-1
9821174	Niravoline			C22H25N3O3	CN(C1C(CC2=CC=CC=C12)N3CCCC3)C(=O)CC4=CC(=CC=C4)[N+](=O)[O-]	ZSDAQBWGAOKTSI-UNMCSNQZSA-N	No	3.3	379.19	0
16129708	Carperitide			C127H203N45O39S3	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C	NSQLIUXCMFBZME-MPVJKSABSA-N	No	-14.9	3079.448	0
5484731	Morphine-3-glucuronide	C16643	HMDB0041936	C23H27NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC3C(C=C4)O	WAEXKFONHRHFBZ-ZXDZBKESSA-N	No	-3	461.169	0
5360621	Morphine-6-glucuronide	C16578	HMDB0041937	C23H27NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O	GNJCUHZOSOYIEC-GAROZEBRSA-N	No	-2.9	461.169	0
16760703	Sodium valproate	D00710		C8H15NaO2	CCCC(CCC)C(=O)[O-].[Na+]	AEQFSUDEHCCHBT-UHFFFAOYSA-M	Yes	NA	166.097	0
3121	VALPROIC ACID	"C07185;D00399"	HMDB0001877	C8H16O2	CCCC(CCC)C(=O)O	NIJJYAXOARWZEE-UHFFFAOYSA-N	No	2.8	144.115	0
177831	L-734217			C18H31N3O4	CC(CC(=O)O)NC(=O)CN1CCCC(C1=O)CCC2CCNCC2	SFFMYDBKYYBJRY-HIFRSBDPSA-N	No	-1.6	353.231	0
121487966	7-(3-((3-acetylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid			C36H33N3O5	CC1=C(C(=NN1C)COC2=CC=CC(=C2)C(=O)C)C3=CC=CC4=C3NC(=C4CCCOC5=CC=CC6=CC=CC=C65)C(=O)O	GEDJUAKXFJRZSG-UHFFFAOYSA-N	No	7	587.242	0
44284481	Et 1			C109H159N25O32S5	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N	ZUBDGKVDJUIMQQ-UBFCDGJISA-N	No	-3.7	2491.022	0
62690	Carbogen			CO4	C(=O)=O.O=O	UBAZGMLMVVQSCD-UHFFFAOYSA-N	Yes	NA	75.98	0
3637	hydralazine	"C07040;D08044"	HMDB0015400	C8H8N4	C1=CC=C2C(=C1)C=NN=C2NN	RPTUSVTUFVMDQK-UHFFFAOYSA-N	No	0.7	160.075	0
151115	Exatecan			C24H22FN3O4	CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O	ZVYVPGLRVWUPMP-FYSMJZIKSA-N	No	0.4	435.159	0
5353356	Cocoa Nibs			C6H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N	IAIWVQXQOWNYOU-BAQGIRSFSA-N	No	0.2	198.039	0
10041551	norzotepine			C17H16ClNOS	CNCCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl	OVVBIIBBRZVPAL-UHFFFAOYSA-N	No	4.4	317.064	0
6918348	Nemifitide			C33H43FN10O6	C1C(CN(C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N)C(=O)C(CC4=CC=C(C=C4)F)N)O	SGXPTOACEHQGHL-RCNLLYRESA-N	No	-1.6	694.335	0
15930869	3'-dehydrolutein			C40H54O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(=O)CC2(C)C)C)C)C	OABQIJAIRYEICK-VXOISZCOSA-N	No	10.9	566.412	0
28887	SA 35			C22H28N2O	CC1=C(C(=CC=C1)C)N(CCN2CCCC2)C(=O)CC3=CC=CC=C3	BVJQBGAPSXRSRX-UHFFFAOYSA-N	No	4.1	336.22	0
9908880	286456-42-6			C19H19F2N7O	CC(C)(C)C1=CC2=NN=C(N2N=C1OCC3=NC=NN3C)C4=C(C=CC(=C4)F)F	BQDUNOMMYOKHEP-UHFFFAOYSA-N	No	3.2	399.162	0
9869229	FK-614			C21H23Cl2N3O3S	CCCCCS(=O)(=O)NC(=O)C1=CC2=C(C=C1)N=C(N2CC3=C(C=C(C=C3)Cl)Cl)C	UYGZODVVDUIDDQ-UHFFFAOYSA-N	No	5.3	467.084	0
4065	MEPRYLCAINE			C14H21NO2	CCCNC(C)(C)COC(=O)C1=CC=CC=C1	VXJABHHJLXLNMP-UHFFFAOYSA-N	No	2.9	235.157	0
90488812	UNII-5U5J1KR8NU			C71H103N23O25S4	CCC(C)C1C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(CSSCC(C(=O)N2)NC(=O)CN)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)N1)CCC(=O)O)CC5=CNC=N5)CC(=O)O)CC6=CC=C(C=C6)O)CC(=O)N)CCCNC(=N)N)CC(=O)O)CO)C(=O)N	KJQOYUHYAZGPIZ-PIJHVLQJSA-N	No	-10.6	1805.638	0
76958772	BOPTA			C22H31N3O11	C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	OEIYJWYTUDFZBH-QGZVFWFLSA-N	No	-7.1	513.196	0
171818	GCDCS			C26H43NO8S	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C	DKXXSIJHWWVNMO-RJVKTHQKSA-N	No	3.9	529.271	0
25203368	quercetin-3-glucoside			C21H19O12-	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)[O-]	OVSQVDMCBVZWGM-QSOFNFLRSA-M	No	1	463.088	-1
297543	2,3,5,6-Tetrafluoro-4-mercaptobenzoic acid			C7H2F4O2S	C1(=C(C(=C(C(=C1F)F)S)F)F)C(=O)O	USFMEWZQIHKRDP-UHFFFAOYSA-N	No	2	225.971	0
128522	Anguibactin			C15H16N4O4S	C1C(N=C(S1)C2=C(C(=CC=C2)O)O)C(=O)N(CCC3=CN=CN3)O	GBKVAPJMXMGXJK-UHFFFAOYSA-N	No	0.7	348.089	0
49852346	dTDP-rhamnose			C16H26N2O15P2	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)O	ZOSQFDVXNQFKBY-ZORVDHEWSA-N	No	-4.8	548.081	0
78061	1,1-Cyclohexanediacetic acid			C10H16O4	C1CCC(CC1)(CC(=O)O)CC(=O)O	YQPCHPBGAALCRT-UHFFFAOYSA-N	No	1.8	200.105	0
665664	99189-60-3			C10H17NO3	C1CCC(CC1)(CC(=O)N)CC(=O)O	QJGSJXLCJRXTRY-UHFFFAOYSA-N	No	1.2	199.121	0
100935866	C-RFa			C111H163N31O26	CCC(C)C(C(=NCC(=NC(CCCNC(=N)N)C(=NC(CC1=CC=CC=C1)C(=N)O)O)O)O)N=C(C2CCCN2C(=O)C(CCCNC(=N)N)N=C(C(C(C)C)N=C(CN=C(C(CCCNC(=N)N)N=C(CN=C(C(C(C)C)N=C(C(CC3=CC=C(C=C3)O)N=C(C(CC4=CNC5=CC=CC=C54)N=C(C(CC6=CC=CC=C6)N=C(C7CCCN7C(=O)C(CC(=O)O)N=C(C(C(C)CC)N=C(C(CCC(=O)O)N=C(C8CCCN8C(=O)C(CO)N)O)O)O)O)O)O)O)O)O)O)O)O)O	DWPMUZMCAOQGJX-QXCKILLESA-N	No	6.3	2347.242	0
8152	Dodecyltrimethylammonium chloride			C15H34ClN	CCCCCCCCCCCC[N+](C)(C)C.[Cl-]	DDXLVDQZPFLQMZ-UHFFFAOYSA-M	Yes	NA	263.238	0
454710	L-Phosphatidylserine			C32H62NO12P	COCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCOC	QHOHQKCFNUECQN-VMPREFPWSA-N	No	3.5	683.401	0
6918403	PKI-166			C20H18N4O	CC(C1=CC=CC=C1)NC2=NC=NC3=C2C=C(N3)C4=CC=C(C=C4)O	XRYJULCDUUATMC-CYBMUJFWSA-N	No	4.2	330.148	0
6977	2,5-DICHLORONITROBENZENE			C6H3Cl2NO2	C1=CC(=C(C=C1Cl)[N+](=O)[O-])Cl	RZKKOBGFCAHLCZ-UHFFFAOYSA-N	No	2.9	190.954	0
558642	N-(Carboxymethyl)valine			C7H13NO4	CC(C)C(C(=O)O)NCC(=O)O	MZXLPKIEZZVMBY-UHFFFAOYSA-N	No	-1.9	175.084	0
87061	8-Methylxanthine			C6H6N4O2	CC1=NC2=C(N1)C(=O)NC(=O)N2	RTAPDZBZLSXHQQ-UHFFFAOYSA-N	No	-0.3	166.049	0
129725881	1-tetradecanyl 3-octadecenoyloxy-5beta-cholan-24-oate			C56H100O4	CCCCCCCCCCCCCCCC=CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(=O)OCCCCCCCCCCCCCC)C)C	HAPQQQKQXNLXJY-SYQMKXLMSA-N	No	22.1	836.762	0
49537	P 1154			C20H24N2O	CN1CCCC(C1)CN2C3=CC=CC=C3C4=C2C=C(C=C4)OC	VMIYQYNBZCAWHW-UHFFFAOYSA-N	No	4	308.189	0
3025061	2-(1-pyrrolidinyl)cyclohexyl 4-pentyloxyphenylcarbamate			C22H34N2O3	CCCCCOC1=CC=C(C=C1)NC(=O)OC2CCCCC2N3CCCC3	DWTMSFIDQGVYNQ-UHFFFAOYSA-N	No	5.1	374.257	0
46781743	17320-10-4			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-LSNATIDHSA-N	No	7.4	402.35	0
101596412	4-HPROG			C32H41NO8	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)C)C	UVITUJIIRZWOPU-WPBNOTLRSA-N	No	5.3	567.283	0
100941744	4-HPRCG			C33H43NO7	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)CC3C(C(C(C(O3)C(=O)O)O)O)O)C)C	ATZAQCPGJKBUFC-BZLSOKDSSA-N	No	5.5	565.304	0
11679937	CHEMBL536057			C9H13ClN2	C=C(CNN)C1=CC=CC=C1.Cl	SSRWZZHWIPKMCQ-UHFFFAOYSA-N	Yes	NA	184.077	0
15825458	Plesmet			C2H5FeNO6S	C(C(=O)O)N.[O-]S(=O)(=O)[O-].[Fe+2]	ZITFTYGHYGPDAV-UHFFFAOYSA-L	Yes	NA	226.919	0
111835	Decaglycerol			C30H62O21	C(C(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(CO)O)O)O)O)O)O)O)O)O)O)O	WOKDXPHSIQRTJF-UHFFFAOYSA-N	No	-8.6	758.378	0
5282182	gefarnate			C27H44O2	CC(=CCCC(=CCCC(=CCCC(=O)OCC=C(C)CCC=C(C)C)C)C)C	ZPACYDRSPFRDHO-ROBAGEODSA-N	No	9.1	400.334	0
6440238	Farnesylacetic acid			C17H28O2	CC(=CCCC(=CCCC(=CCCC(=O)O)C)C)C	VOKDWPMRYSKGTB-CYRKZOTCSA-N	No	5.4	264.209	0
60758	ALOSETRON HYDROCHLORIDE	D02829		C17H19ClN4O	CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C.Cl	FNYQZOVOVDSGJH-UHFFFAOYSA-N	Yes	NA	330.125	0
9894349	TAK-637			C30H25F6N3O2	CC1CCN2C(=C(C3=C(C2=O)N=CC=C3)C4=CC=C(C=C4)C)C(=O)N(C1)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F	LDXQLWNPGRANTO-GOSISDBHSA-N	No	6.2	573.185	0
5310988	7-benzylidenenaltrexone	C20167		C27H27NO4	C1CC1CN2CCC34C5C(=O)C(=CC6=CC=CC=C6)CC3(C2CC7=C4C(=C(C=C7)O)O5)O	WXOUFNFMPVMGFZ-BDQAUFNLSA-N	No	4	429.194	0
135565011	BGC-638			C32H33N5O9	CC1=NC2=CC3=C(C=C2C(=O)N1)C(CC3)N(CC#C)C4=CC=C(C=C4)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O	DJBPYPCKXOFYII-USZFVNFHSA-N	No	0.8	631.228	0
111843	1-Ethoxyhexane			C8H18O	CCCCCCOCC	ZXHQLEQLZPJIFG-UHFFFAOYSA-N	No	2.9	130.136	0
12392	HEPTYL ETHER			C14H30O	CCCCCCCOCCCCCCC	UJEGHEMJVNQWOJ-UHFFFAOYSA-N	No	5.8	214.23	0
542359	1,6-Dimethoxyhexane			C8H18O2	COCCCCCCOC	GZHQUHIMIVEQFV-UHFFFAOYSA-N	No	1.4	146.131	0
181152	55265-53-7			C8H15NO	CC1(C(C1(C)C)C(=O)N)C	JLFAFRJZNUBKDM-UHFFFAOYSA-N	No	1.3	141.115	0
6919096	JTT-608			C11H18O3	CC1CCC(CC1)C(=O)CCC(=O)O	JOWMTYWOBJALGB-UHFFFAOYSA-N	No	1.7	198.126	0
105020	benzo[a]pyrene-7,8-dione			C20H10O2	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=O)C5=O)C=C2	CRYMJHJFLJAFNU-UHFFFAOYSA-N	No	4.6	282.068	0
131535	Fosamprenavir calcium	D03835		C25H34CaN3O9PS	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)OP(=O)([O-])[O-])S(=O)(=O)C3=CC=C(C=C3)N.[Ca+2]	PMDQGYMGQKTCSX-HQROKSDRSA-L	Yes	NA	623.138	0
3037766	Clamikalant			C19H22ClN3O5S2	CNC(=S)NS(=O)(=O)C1=C(C=CC(=C1)CCNC(=O)C2=C(C=CC(=C2)Cl)OC)OC	VXTKXGKPBOLHRY-UHFFFAOYSA-N	No	2.9	471.069	0
23697157	Clamikalant sodium			C19H21ClN3NaO5S2	CNC(=S)NS(=O)(=O)C1=C(C=CC(=C1)CC[N-]C(=O)C2=C(C=CC(=C2)Cl)OC)OC.[Na+]	SUEVHDKFEXAKAF-UHFFFAOYSA-M	Yes	NA	493.051	0
2397	bisindolylmaleimide ii			C27H26N4O2	CN1CCCC1CCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65	LBFDERUQORUFIN-UHFFFAOYSA-N	No	3.7	438.206	0
9340	1-(4-Chlorobenzhydryl)piperazine			C17H19ClN2	C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	UZKBSZSTDQSMDR-UHFFFAOYSA-N	No	3.4	286.124	0
85790439	Syndesine		HMDB0039161	C12H23N3O6	C(CC(C(=O)O)N)C(CN=CC(CCC(C(=O)O)N)O)O	QWGIOMIEVFVREE-UHFFFAOYSA-N	No	-7.2	305.159	0
104794	112648-68-7			C29H40N2O3	CC12CCC3C(C1CCC2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC	LUFAORPFSVMJIW-ZRJUGLEFSA-N	No	4	464.304	0
101035260	GluR3B peptide			C87H125N23O30	CCC(C)C(C(=NC(CO)C(=NC(CC(=N)O)C(=O)O)O)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CC(=O)O)N=C(C(CO)N=C(C(CC1=CC=CC=C1)N=C(C2CCCN2C(=O)C(C(C)C)N=C(C(CC3=CC=CC=C3)N=C(C(CCCNC(=N)N)N=C(C(CCC(=O)O)N=C(C(CC4=CC=C(C=C4)O)N=C(C(CCC(=O)O)N=C(C(CC(=N)O)N)O)O)O)O)O)O)O)O)O)O)O)O	DMKYSJRHWROQKP-YMJBZYOCSA-N	No	0.4	1971.896	0
7018828	H-D-Asp(OtBu)-OH			C8H15NO4	CC(C)(C)OC(=O)CC(C(=O)O)N	MXWMFBYWXMXRPD-RXMQYKEDSA-N	No	-1.4	189.1	0
3032771	benfotiamine	D01255		C19H23N4O6PS	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C	BTNNPSLJPBRMLZ-LGMDPLHJSA-N	No	0.5	466.108	0
2893515	2-(quinolin-8-yloxy)propanoic acid			C12H11NO3	CC(C(=O)O)OC1=CC=CC2=C1N=CC=C2	KJQWSJOVJCOZBD-UHFFFAOYSA-N	No	1.8	217.074	0
4418048	pentanedioate			C5H6O4-2	C(CC(=O)[O-])CC(=O)[O-]	JFCQEDHGNNZCLN-UHFFFAOYSA-L	No	1	130.027	-2
3801344	nonanedioate			C9H14O4-2	C(CCCC(=O)[O-])CCCC(=O)[O-]	BDJRBEYXGGNYIS-UHFFFAOYSA-L	No	2.9	186.089	-2
90819	1-O-Pentylglycerol			C8H18O3	CCCCCOCC(CO)O	FQJXITFHANYMET-UHFFFAOYSA-N	No	0.6	162.126	0
163158	Codrix			C26H33N2O9P	CC(=O)NC1=CC=C(C=C1)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.OP(=O)(O)O	ZCZQDTUCMRSEAS-DHDLBFDBSA-N	Yes	NA	548.192	0
101359	3-(4-Fluorobenzoyl)propionic acid			C10H9FO3	C1=CC(=CC=C1C(=O)CCC(=O)O)F	WUYWHIAAQYQKPP-UHFFFAOYSA-N	No	1.5	196.054	0
134693628	Pralmorelin hydrochloride			C45H58Cl3N9O6	CC(C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCCN)C(=O)N)N.Cl.Cl.Cl	AUBOIOCYVHATDV-QYLLOTSKSA-N	Yes	NA	925.358	0
91810651	Peonidin-3-o-arabinoside chloride			C21H21ClO10	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(CO4)O)O)O)O.[Cl-]	ZTQGIZPDDMLVHP-KFTCICMSSA-N	Yes	NA	468.082	0
3084286	Sporidesmin D			C20H26ClN3O6S2	CC1(C(=O)N2C3C(C(C2(C(=O)N1C)SC)O)(C4=CC(=C(C(=C4N3C)OC)OC)Cl)O)SC	CKKYQBFKVBEKFR-UHFFFAOYSA-N	No	1.1	503.095	0
6913176	Disufenton			C11H15NO7S2	CC(C)(C)[N+](=CC1=C(C=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)[O-]	OVTCHWSLKGENKP-GHXNOFRVSA-N	No	-0.6	337.029	0
256071	2-Pyridinemethanethiol		HMDB0041346	C6H7NS	C1=CC=NC(=C1)CS	SJIIDWBFRZACDQ-UHFFFAOYSA-N	No	1	125.03	0
5355054	8-Hydroxyadenine		HMDB0000542	C5H5N5O	C1=NC2=C(C(=N1)N)NC(=O)N2	RGKBRPAAQSHTED-UHFFFAOYSA-N	No	-1.2	151.049	0
193532	Forosamine			C8H17NO2	CC(C(CCC=O)N(C)C)O	SZGAAHDUAFVZSS-SFYZADRCSA-N	No	-0.1	159.126	0
169005	Mycarose			C7H14O4	CC(C(C(C)(CC=O)O)O)O	JYAQWANEOPJVEY-LYFYHCNISA-N	No	-1.6	162.089	0
101342374	G-DX-8951			C26H25FN4O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)CN)O	ZDCWCSNUHWGLRH-XJCVEMOTSA-N	No	-0.2	492.181	0
3769	Methaniazide	D08198		C7H9N3O4S	C1=CN=CC=C1C(=O)NNCS(=O)(=O)O	GQZQCROBCYNTMU-UHFFFAOYSA-N	No	-3.6	231.031	0
6915904	aluminum hydrate			AlH2O	O.[Al]	MHCAFGMQMCSRGH-UHFFFAOYSA-N	Yes	NA	44.992	0
119196	2-Pyrrolino-dox			C31H33NO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N6CCC=C6)O	NOPNWHSMQOXAEI-PUCKCBAPSA-N	No	2.9	595.205	0
9965302	SCHEMBL5331329			C8H2Cl4O2	C1=CC(=C(C2=C1OC(=C(O2)Cl)Cl)Cl)Cl	XNNBBCRKZSYVFA-UHFFFAOYSA-N	No	4.6	271.878	0
12313547	12-Hydroxyibogamine			C19H24N2O	CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)O	RAUCDOKTMDOIPF-ZFRACTKTSA-N	No	3.6	296.189	0
9889323	Hexanitrohexaazaisowurtzitane			C6H6N12O12	C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	NDYLCHGXSQOGMS-UHFFFAOYSA-N	No	2.8	438.023	0
5281712	Astringin	C10245		C20H22O9	C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	PERPNFLGJXUDDW-CUYWLFDKSA-N	No	0.7	406.126	0
11487842	trans-delta-Viniferin		HMDB0032657	C28H22O6	C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)C=CC4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O	LILPTCHQLRKZNG-OWOJBTEDSA-N	No	5.4	454.142	0
110710	Phosphonosuccinic acid			C4H7O7P	C(C(C(=O)O)P(=O)(O)O)C(=O)O	KMDMOMDSEVTJTI-UHFFFAOYSA-N	No	-2.5	197.993	0
228084	Diisopropylacetamide			C8H17NO	CC(C)C(C(C)C)C(=O)N	UMJPVWFIBILILQ-UHFFFAOYSA-N	No	1.8	143.131	0
6449767	Arvanil			C28H41NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	QVLMCRFQGHWOPM-ZKWNWVNESA-N	No	7.2	439.309	0
40617445	beta-tyvelose			C6H12O4	CC1C(CC(C(O1)O)O)O	KYPWIZMAJMNPMJ-DPYQTVNSSA-N	No	-1.1	148.074	0
21606141	Saponin B			C48H78O17	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)CO)O)O)CO)O)O)O)O)O	QMJCVEOVVBBZDW-SUBRLUMASA-N	No	3.2	926.524	0
71750780	85209-81-0			C18H22O10	CCCCOC(=O)C1=CC=CC=C1C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O	SCTNBUBWGRBAFE-PCBYGDGMSA-N	No	1	398.121	0
820270	3-methoxyquinolin-2-ol			C10H9NO2	COC1=CC2=CC=CC=C2NC1=O	IWBDTVTUJSTDPU-UHFFFAOYSA-N	No	1.5	175.063	0
123618	Norastemizole	D06021		C19H21FN4	C1CNCCC1NC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F	SFOVDSLXFUGAIV-UHFFFAOYSA-N	No	3.6	324.175	0
5280394	geranyl phosphate	"C01048;C21203"	HMDB0062745	C10H19O4P	CC(=CCCC(=CCOP(=O)(O)O)C)C	FFOWJDCTFSWUMJ-JXMROGBWSA-N	No	1.8	234.102	0
135526515	Tegaserod maleate			C20H27N5O5	CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC.C(=CC(=O)O)C(=O)O	CPDDZSSEAVLMRY-QUZUWDHUSA-N	Yes	NA	417.201	0
3048172	D 297			C19H22ClN3OS2	C1CCN(C1)CCCSC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	DRRPVHIWWWHTIU-UHFFFAOYSA-N	Yes	NA	407.089	0
132399050	LY-231514			C20H18N5Na2O6-	C1=CC(=CC=C1CCC2=CNC3=C2C(=NC(=N3)N)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]	NYDXNILOWQXUOF-GXKRWWSZSA-K	Yes	NA	470.105	-1
441870	Transvaalin	C08879		C36H52O13	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O	NXJOCELNFPGKIV-ARHXXGKOSA-N	No	0.3	692.341	0
9882519	CHEMBL137189			C16H16N6	CC1=CC(=CC=C1)NC2=NC=NC3=C2C=C(C=C3)NN=NC	LVSKRGBRYXZIRX-UHFFFAOYSA-N	No	4.2	292.144	0
129630826	octane nonane decane undecane			C38H84	CCCCCCCC.CCCCCCCCC.CCCCCCCCCC.CCCCCCCCCCC	ZUKZNQCUPYMHNS-UHFFFAOYSA-N	Yes	NA	540.657	0
12388	Tridecane	C13834	HMDB0034284	C13H28	CCCCCCCCCCCCC	IIYFAKIEWZDVMP-UHFFFAOYSA-N	No	6.6	184.219	0
12398	HEPTADECANE	C01816	HMDB0059830	C17H36	CCCCCCCCCCCCCCCCC	NDJKXXJCMXVBJW-UHFFFAOYSA-N	No	8.8	240.282	0
444029	Colforsin daropate			C27H43NO8	CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)OC(=O)CCN(C)C	RSOZZQTUMVBTMR-XGUNBQNXSA-N	No	1.5	509.299	0
195546	Pantoprazole Sulfone			C16H15F2N3O5S	COC1=C(C(=NC=C1)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC	FCJYMBZQIJDMMM-UHFFFAOYSA-N	No	2.4	399.07	0
9799341	102625-64-9			C16H15F2N3O3S	COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F)OC	UKILEIRWOYBGEJ-UHFFFAOYSA-N	No	3.7	367.08	0
41385	DIMETHIPIN	C18719		C6H10O4S2	CC1=C(S(=O)(=O)CCS1(=O)=O)C	PHVNLLCAQHGNKU-UHFFFAOYSA-N	No	-0.5	210.002	0
101615829	estradiol-17beta-D-glucuronide			C24H32O9	CC12CCC3C(C1CCC2(O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	HVODIHYQCHUNQX-BUWAUYMDSA-N	No	1.8	464.205	0
6440951	Cyanine dye 7			C21H21IN2S	CCN1C2=CC=CC=C2SC1=CC3=CC=[N+](C4=CC=CC=C34)CC.[I-]	OVIKCIXFYVKSDD-UHFFFAOYSA-M	Yes	NA	460.047	0
69393996	hydrazine nicotinamide			C6H10N4O	C1=CC(=CN=C1)C(=O)N.NN	FKRKTHDSSJWJJP-UHFFFAOYSA-N	Yes	NA	154.085	0
343911	N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide			C8H15NO6	CC(=O)NC(C=O)C(C(C(CO)O)O)O	MBLBDJOUHNCFQT-UHFFFAOYSA-N	No	-3.4	221.09	0
9821937	PGP-4008			C26H23N3O	C1CN(C2=NC3=CC=CC=C3C(=C21)NC(=O)CC4=CC=CC=C4)CC5=CC=CC=C5	HVIAKQBMYMKWII-UHFFFAOYSA-N	No	4.9	393.184	0
101009379	acetyl-Asp-Glu-Val-Asp-CHO			C21H30N4O12	CC(C)C(C(=O)NC(CC(=O)O)C(=O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C	LUOWSNAZOQEWCS-RSLFNQERSA-N	No	-2.7	530.186	0
165708	Conquest			C17H27Cl2N11	CCNC1=NC(=NC(=N1)Cl)NC(C)C.CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N	DWYWFNOPXOKGNJ-UHFFFAOYSA-N	Yes	NA	455.183	0
21864099	thiazolinedione			C3HNO2S	C1=NC(=O)C(=O)S1	RSINTYZGAWHRBE-UHFFFAOYSA-N	No	0.5	114.973	0
44402564	RISPERIDON			C23H29FN4O2	CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4C5=C(C=C(C=C5)F)ON4	WDNMHZRFIIOXOD-UHFFFAOYSA-N	No	2.4	412.227	0
1515192	64769-66-0			C6H9NO4	C1C(CNC1C(=O)O)C(=O)O	NRSBQSJHFYZIPH-DMTCNVIQSA-N	No	-3.2	159.053	0
119021	36589-61-4			C4H8Na2O6S2	C(CCS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+]	LEUIUWYZAHKPSE-UHFFFAOYSA-L	Yes	NA	261.956	0
357904	niguldipine hydrochloride			C36H40ClN3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl	MHOSUIMBPQVOEU-UHFFFAOYSA-N	Yes	NA	645.261	0
9571003	AZIMILIDE DIHYDROCHLORIDE	D03037		C23H30Cl3N5O3	CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)N=CC3=CC=C(O3)C4=CC=C(C=C4)Cl.Cl.Cl	HHPSICLSNHCSNZ-BYEGLACWSA-N	Yes	NA	529.141	0
6426685	5-hydroxy-1-methylpyrrolidin-2-one			C5H9NO2	CN1C(CCC1=O)O	RMBHYULORNYSOB-UHFFFAOYSA-N	No	-0.7	115.063	0
70717	N-Methylsuccinimide			C5H7NO2	CN1C(=O)CCC1=O	KYEACNNYFNZCST-UHFFFAOYSA-N	No	-0.9	113.048	0
260809	2-Hydroxy-N-methylsuccinimide			C5H7NO3	CN1C(=O)CC(C1=O)O	NLKACWKSCREJEL-UHFFFAOYSA-N	No	-1.4	129.043	0
135436543	Fenozolone	D07344		C11H12N2O2	CCN=C1NC(=O)C(O1)C2=CC=CC=C2	RXOIEVSUURELPG-UHFFFAOYSA-N	No	1.6	204.09	0
456181	AC1L9UEO			C41H60N8O8S2	CC(C)C(C(=O)NC(CCSC)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)N	VQBTUIJFUPRJOH-RSQZODEZSA-N	No	-0.1	856.398	0
6506665	Octadecatrienoic acid			C18H30O2	CCCCCCCCCCCC=CC=CC=CC(=O)O	ZUUFLXSNVWQOJW-MBIXAETLSA-N	No	7.2	278.225	0
123628	Glufosfamide			C10H21Cl2N2O7P	C(CCl)NP(=O)(NCCCl)OC1C(C(C(C(O1)CO)O)O)O	PSVUJBVBCOISSP-SPFKKGSWSA-N	No	-2	382.046	0
5063989	Biotin-X-NHS			C20H30N4O6S	C1CC(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3	UVGHPGOONBRLCX-UHFFFAOYSA-N	No	0.1	454.189	0
6441477	B111			C19H18BrNO	C1=CC=C2C(=C1)C=CC=C2C=CC3=CC=[N+](C=C3)CCO.[Br-]	ZPGZAGRMHJDYMQ-HRNDJLQDSA-M	Yes	NA	355.057	0
136461078	SCHEMBL7150430			C44H39N7	CN1CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CCN(C=C7)C)C8=CCN(C=C8)C)C=C4)C9=CC=CC=C9)N3	WBJXOJIBHAVYNP-UHFFFAOYSA-N	No	7.1	665.327	0
101994639	Fluorescein-digoxin			C68H87N5O22S	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC(CCNOCC(=O)O)OC(C)C=NOCC(=O)NCCNC(=S)NC8=CC(=C(C=C8)C9=C1C=CC(=O)C=C1OC1=C9C=CC(=C1)O)C(=O)O)O	AXXOUQZWUMWZPG-KLVMGHOHSA-N	No	1.3	1357.556	0
102060012	acid chrome blue K			C16H9N2Na3O12S3	C1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)[O-])[O-])[O-].[Na+].[Na+].[Na+]	XHCCWBJFZUXJBV-UHFFFAOYSA-K	Yes	NA	585.901	0
135659037	acid chrome blue K			C16H9N2Na3O12S3	C1=CC(=C(C=C1S(=O)(=O)[O-])N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)O.[Na+].[Na+].[Na+]	XHCCWBJFZUXJBV-UHFFFAOYSA-K	Yes	NA	585.901	0
8532	130-20-1			C28H12Cl2N2O4	C1=CC=C2C(=C1)C(=O)C3=CC(=C4C(=C3C2=O)NC5=C(C=C6C(=C5N4)C(=O)C7=CC=CC=C7C6=O)Cl)Cl	UGCDBQWJXSAYIL-UHFFFAOYSA-N	No	6.1	510.017	0
37803	2,2',5-TRICHLOROBIPHENYL			C12H7Cl3	C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl	DCMURXAZTZQAFB-UHFFFAOYSA-N	No	5.6	255.961	0
3082015	4072-32-6			C16H22O4	CC1=C(C(=C2CCC(OC2=C1C)CCC(=O)OC)C)O	RWIFOLRMGIHBTH-UHFFFAOYSA-N	No	3.3	278.152	0
2064	140674-76-6			C15H15NO4	COC(=O)C1=CC=C(C=C1)NCC2=C(C=CC(=C2)O)O	QSFREBZMBNRGOK-UHFFFAOYSA-N	No	2.5	273.1	0
72416	Arteether	D07361		C17H28O5	CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C	NLYNIRQVMRLPIQ-BVCZABNKSA-N	No	3.4	312.194	0
3055171	Robalzotan			C18H23FN2O2	C1CC(C1)N(C2CCC2)C3CC4=C(C=CC(=C4OC3)F)C(=O)N	MQTUXRKNJYPMCG-CYBMUJFWSA-N	No	2.8	318.174	0
10125942	Teferdin			C22H30O3	CC1=CCC2(CCC(C2C(C1)OC(=O)C3=CC=CC=C3)(C(C)C)O)C	YOLDXKHOBUWSGX-YUVXSKOASA-N	No	4.8	342.219	0
10271607	Teferin			C23H32O5	CC1=CCC2(CCC(C2C(C1)OC(=O)C3=CC(=C(C=C3)O)OC)(C(C)C)O)C	YEQVRBJRNFLOQJ-PABCKOPISA-N	No	4.5	388.225	0
101990410	11-Hydroxyaclacinomycin X			C42H52N2O16	CCC1(CC(C2=C(C3=C(C(=C2C1C(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(=CC(=O)C(O7)C)N)O)N(C)C)O	LPFZXQBRNYTAKP-IHKFLDKQSA-N	No	3	840.332	0
3057979	1-(1-Phenylpentyl)pyrrolidine hydrochloride			C15H24ClN	CCCCC(C1=CC=CC=C1)N2CCCC2.Cl	BYUKWISULSTRFI-UHFFFAOYSA-N	Yes	NA	253.16	0
14382	TRIPHENYLARSINE OXIDE			C18H15AsO	C1=CC=C(C=C1)[As](=O)(C2=CC=CC=C2)C3=CC=CC=C3	CLVJBRYGLQNRDA-UHFFFAOYSA-N	No	NA	322.034	0
271440	Triphenylarsine sulfide			C18H15AsS	C1=CC=C(C=C1)[As](=S)(C2=CC=CC=C2)C3=CC=CC=C3	PFHNKLAITHQAMD-UHFFFAOYSA-N	No	NA	338.011	0
87097473	aziridinyl dinitrobenzamide			C9H8N4O5	C1CN1NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])[N+](=O)[O-]	FPJAKUUYKOMHLP-UHFFFAOYSA-N	No	0.9	252.049	0
77000	4-Aminobenzyl cyanide			C8H8N2	C1=CC(=CC=C1CC#N)N	YCWRFIYBUQBHJI-UHFFFAOYSA-N	No	1.2	132.069	0
139694	2-Aminopyridine N-oxide			C5H6N2O	C1=CC(=N)N(C=C1)O	KTPMVZCGIJJWCD-UHFFFAOYSA-N	No	0	110.048	0
9937070	18449-82-6			C26H50O11	CCCCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O	UKPROSIGWJBJGA-IWODYCRQSA-N	No	2.5	538.335	0
5460785	2-amino-3-hydroxypropanoate			C3H6NO3-	C(C(C(=O)[O-])N)O	MTCFGRXMJLQNBG-UHFFFAOYSA-M	No	-2.4	104.035	-1
136721436	9-beta-d-arabinosylguanine			C10H13N5O5	C1C(C(C(C(O1)N2C=NC3=C2N=C(NC3=O)N)O)O)O	VDCSDPLTVLHWGL-FJFJXFQQSA-N	No	-2.4	283.092	0
3279	Tibutol			C10H24N2O2	CCC(CO)NCCNC(CC)CO	AEUTYOVWOVBAKS-UHFFFAOYSA-N	No	-0.1	204.184	0
13847309	Androstenediol 3-sulfate			C19H30O5S	CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C	HXJFCUUBVWOORF-LOVVWNRFSA-N	No	3.2	370.181	0
12797521	Cyclosporin B			C61H109N11O12	CC=CCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C)O	UCOQITKXMNKTKF-QCJQNZOBSA-N	No	7	1187.826	0
13778136	UNII-ZFR0MNX8SB			C9H7ClO5	C1=CC(=C(C=C1Cl)OCC(=O)O)C(=O)O	ZSOUVTSEHWKLHY-UHFFFAOYSA-N	No	1.1	229.998	0
5486849	Cytogenin			C11H10O5	COC1=CC(=C2C(=C1)C=C(OC2=O)CO)O	CAWNOJXNAUEIGB-UHFFFAOYSA-N	No	1.2	222.053	0
11957719	Vinblastine sulfate salt			C46H60N4O13S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	KDQAABAKXDWYSZ-DSRPYOOMSA-N	Yes	NA	908.388	0
6433515	Arlacel C	D05282		C66H130O18	CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.C(C(C(C(C(CO)O)O)O)O)O.C(C(C(C(C(CO)O)O)O)O)O	CUNWUEBNSZSNRX-RKGWDQTMSA-N	Yes	NA	1210.926	0
16219658	70967-90-7			C27H38N6O9	CC(C)C(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC	VLVGCNNWNUERRZ-OSAZLGQLSA-N	No	0.5	590.27	0
9797657	(R)-Norfluoxetine			C16H16F3NO	C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F	WIQRCHMSJFFONW-OAHLLOKOSA-N	No	3.5	295.118	0
9890801	Evatanepag	D09613		C25H28N2O5S	CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)OCC(=O)O)S(=O)(=O)C3=CN=CC=C3	WOHRHWDYFNWPNG-UHFFFAOYSA-N	No	4.2	468.172	0
5281667	Kuwanon G	C10099		C40H36O11	CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O	APPXYONGBIXGRO-AIQWNVMPSA-N	No	7.3	692.226	0
86307	112225-87-3			C18H20N2O2	CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2	NISLLQUWIJASOV-UHFFFAOYSA-N	No	2.3	296.152	0
44134590	8-BR-cADPR			C15H20BrN5O13P2	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(OP(=O)(O1)O)OC5C(C(C(O5)CO)O)O	PLQQKRPSINJWTK-UHFFFAOYSA-N	No	-3.6	618.972	0
104955	130495-35-1			C22H27ClN2O3	COC1=CC=C(C=C1)CCCOC(CN2C=CN=C2)C3=CC=C(C=C3)OC.Cl	FWLPKVQUECFKSW-UHFFFAOYSA-N	Yes	NA	402.171	0
446145	Beta-D-Mannuronic Acid			C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-SYJWYVCOSA-N	No	-2.3	194.043	0
66035	4-Methylbenzylamine			C8H11N	CC1=CC=C(C=C1)CN	HMTSWYPNXFHGEP-UHFFFAOYSA-N	No	1.3	121.089	0
3086531	Fura 2am			C44H47N3O24	CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC3=C2C=C(O3)C4=NC=C(O4)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	UTBYGIDPBQOHNT-UHFFFAOYSA-N	No	4.5	1001.255	0
73312	Syringomycin E			C53H85ClN14O17	CCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CCC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)C(C(=O)O)O)C(CCl)O)O	YMFYPHGOLKNWQN-UHFFFAOYSA-N	No	-3	1224.591	0
11755040	HX 531			C29H29N3O4	CC1(CCC(C2=C1C=C3C(=C2)N(C4=C(C=C(C=C4)[N+](=O)[O-])N=C3C5=CC=C(C=C5)C(=O)O)C)(C)C)C	SXKPGYKPQPYJER-UHFFFAOYSA-N	No	7.2	483.216	0
11530409	516-16-5			C21H34O4	CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O)O	RHQQHZQUAMFINJ-GKWSUJDHSA-N	No	2.9	350.246	0
67721097	15-deoxyprostaglandin J2			C20H30O3	CCCCCCC=CC1C(C=CC1=O)CC=CCCCC(=O)O	AWSUSADYFDCYML-KUPUPYBPSA-N	No	5.1	318.219	0
8556	Menadiol diphosphate		HMDB0032721	C11H12O8P2	CC1=C(C2=CC=CC=C2C(=C1)OP(=O)(O)O)OP(=O)(O)O	JTNHOVZOOVVGHI-UHFFFAOYSA-N	No	0.2	334.001	0
3083542	Ajulemic acid			C25H36O4	CCCCCCC(C)(C)C1=CC2=C(C3CC(=CCC3C(O2)(C)C)C(=O)O)C(=C1)O	YCHYFHOSGQABSW-RTBURBONSA-N	No	7	400.261	0
11336	3,4,5,6-Tetrabromo-o-cresol			C7H4Br4O	CC1=C(C(=C(C(=C1Br)Br)Br)Br)O	GGIDUULRWQOXLR-UHFFFAOYSA-N	No	4.7	423.695	0
101387163	A-131			C54H65N3O4	CCCCCCCCCCCCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)OC(=O)C3=C(C(=CC=C3)N=CC4=CC=C(C=C4)OC(=O)C5=CC=C(C=C5)CCCCCCCC)C	BPZGSVHLIPZRMS-UHFFFAOYSA-N	No	18.4	819.498	0
10814524	Polyporusterone A			C28H46O6	CC(C)C(C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O	KQBCIGPPRFLKLS-UMQUCXETSA-N	No	2.3	478.329	0
15168041	Polyporusterone B			C28H44O6	CC(C)C(=C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O	OQDKHYZVFZGSRC-DWJOQFFMSA-N	No	2.3	476.314	0
11269	2,3,4-TRIMETHYLPENTANE			C8H18	CC(C)C(C)C(C)C	RLPGDEORIPLBNF-UHFFFAOYSA-N	No	3.7	114.141	0
53630043	Butylcyanoacrylate			C8H10NO2-	CCCCC=C(C#N)C(=O)[O-]	BEXLXSRWUSGOOV-UHFFFAOYSA-M	No	2.7	152.071	-1
216240	Icofungipen			C7H11NO2	C=C1CC(C(C1)N)C(=O)O	RKOUGZGFAYMUIO-RITPCOANSA-N	No	-2.1	141.079	0
73305	(1r,2s)-2-aminocyclopentanecarboxylic acid			C6H11NO2	C1CC(C(C1)N)C(=O)O	JWYOAMOZLZXDER-UHNVWZDZSA-N	No	-2	129.079	0
129663718	water diiodomethane			CH4I2O	C(I)I.O	KRVQJVWAVNVYLG-UHFFFAOYSA-N	Yes	NA	285.835	0
9955286	CHEMBL315036			C20H20N2O8S	C1CNCC2=C1SC(=C2)C(=O)NCC(=O)C3=CC(=C(C=C3)OCC(=O)O)OCC(=O)O	NCPUFPHVKAPNOO-UHFFFAOYSA-N	No	-1.1	448.094	0
23618872	Glycerylmonostearate			C21H40O5	CCCCCCCCCCCCCCCCCC(=O)OC(=O)C(CO)O	IAPIPRHFNXUNTL-UHFFFAOYSA-N	No	7	372.288	0
15578022	n-butyl nipecotate			C10H19NO2	CCCCOC(=O)C1CCCNC1	CTWYPAHPTFIIJP-UHFFFAOYSA-N	No	1	185.142	0
15261011	diaminopyrene			C16H12N2	C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4N)N)C=C2	BUAWIRPPAOOHKD-UHFFFAOYSA-N	No	3.7	232.1	0
54077434	aminonitropyrene			C16H10N2O2	C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4[N+](=O)[O-])N)C=C2	MKRMWLCRHKWLFK-UHFFFAOYSA-N	No	4.7	262.074	0
3033659	DINITROPYRENE			C16H8N2O4	C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4[N+](=O)[O-])[N+](=O)[O-])C=C2	PEOXEBCFEGFKKE-UHFFFAOYSA-N	No	4.7	292.048	0
129847219	ethyl ecgonidine			C11H17NO2	CCC12CCC(N1C)CC=C2C(=O)O	AJQVEZVFGPGELV-UHFFFAOYSA-N	No	-0.8	195.126	0
251887	anhydroecgonine ethyl ester			C11H17NO2	CCOC(=O)C1=CCC2CCC1N2C	YNQKCHQJQNRNHW-UHFFFAOYSA-N	No	1.5	195.126	0
135269	2-Valeryloxybenzoic acid			C12H14O4	CCCCC(=O)OC1=CC=CC=C1C(=O)O	WJHZBTMHUNVIKC-UHFFFAOYSA-N	No	2.6	222.089	0
129674905	dichlorofluorescein acetate			C22H12Cl2O7	CC(=O)OC1=C(C(=C(C2=C1OC3=C(C24C5=CC=CC=C5C(=O)O4)C=CC(=C3)O)Cl)Cl)O	BGPGEBOXXCCSMJ-UHFFFAOYSA-N	No	4.4	457.996	0
20054892	DICHLORISONE	D07814		C21H26Cl2O4	CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)Cl)Cl	CZJXBZPJABCCRQ-BULBTXNYSA-N	No	3	412.121	0
5388959	DICHLORISONE ACETATE	D07815		C23H28Cl2O5	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)Cl)C)O	YNNURTVKPVJVEI-GSLJADNHSA-N	No	3.1	454.131	0
462220	STAVUDINE/LAMIVUDINE			C18H23N5O7S	CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO.C1C(OC(S1)CO)N2C=CC(=NC2=O)N	JUZRKMWONRCFNB-LAYJTVFSSA-N	Yes	NA	453.132	0
3081662	2',3'-Dideoxyuridine 5'-monophosphate			C9H13N2O7P	C1CC(OC1COP(=O)(O)O)N2C=CC(=O)NC2=O	YHPMDBWWRCBXNU-POYBYMJQSA-N	No	-2	292.046	0
129628458	Cu-SiO2			CuO2Si	O=[Si]=O.[Cu]	XQCUWCZUYXJXRL-UHFFFAOYSA-N	Yes	NA	122.896	0
159611	Copper silicate			CuO3Si	[O-][Si](=O)[O-].[Cu+2]	ZZBBCSFCMKWYQR-UHFFFAOYSA-N	Yes	NA	138.891	0
3048317	Copper phytate			C6H6Cu6O24P6	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2]	GSTJMZSVSXIKES-UHFFFAOYSA-B	Yes	NA	1029.341	0
532066	2-chloro-N-(3-nitrophenyl)acetamide			C8H7ClN2O3	C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)CCl	UCBHRCPNMDOUMV-UHFFFAOYSA-N	No	2.1	214.015	0
10249157	UNII-V72F3F078G			C13H22ClN5O6	CC(C)C(C(=O)OCC1C(C(C(O1)N2C=NC(=N2)C(=O)N)O)O)N.Cl	BZAMJGAXDMZZKX-JSNLFJDGSA-N	Yes	NA	379.126	0
3063456	Valinate			C21H22Cl3N7O6S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl.CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC	LWAYRTSDOPWBLI-UHFFFAOYSA-N	Yes	NA	605.042	0
479178	Ind(8)-Val			C41H56N6O5	CC(C)C(C(=O)OC1CC2=CC=CC=C2C1NC(=O)C(CC3=CC=CC=C3)CC(CN4CCN(CC4C(=O)NC(C)(C)C)CC5=CN=CC=C5)O)N	GPEOVJJTDGGKOQ-YJOPGHCCSA-N	No	3.8	712.431	0
129630342	cocaine-alcohol			C17H21NO5	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)(C(=O)OC)O	ZTKRGNJQYNRFIB-XJIUQZFPSA-N	No	1.7	319.142	0
12813	gamma-Decalactone		HMDB0037217	C10H18O2	CCCCCCC1CCC(=O)O1	IFYYFLINQYPWGJ-UHFFFAOYSA-N	No	2.7	170.131	0
10474701	(3S,8R,9S,10R,13S,14S)-17-chloro-16-formyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate			C22H29ClO3	CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC(=C4Cl)C=O)C)C	UCTLHLZWKJIXJI-LXIBVNSESA-N	No	4.4	376.181	0
11069352	32138-69-5			C19H27IO	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4I)C)O	DHZJEYGWSNDRGN-USOAJAOKSA-N	No	4.7	398.111	0
11188409	Galeterone	D10125		C26H32N2O	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4N5C=NC6=CC=CC=C65)C)O	PAFKTGFSEFKSQG-PAASFTFBSA-N	No	5.2	388.251	0
61106	Trifluoroacetyl chloride			C2ClF3O	C(=O)(C(F)(F)F)Cl	PNQBEPDZQUOCNY-UHFFFAOYSA-N	No	1.9	131.959	0
14525324	Mogroside IVe			C54H92O24	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C	WRPAFPPCKSYACJ-UHFFFAOYSA-N	No	-1.5	1124.598	0
102269022	Siamenoside I			C54H92O24	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C	XJIPREFALCDWRQ-YQQBWFGFSA-N	No	-1.5	1124.598	0
3036645	Benzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 8a,9a-dihydro-			C20H12O3	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(=C5O)O)C=C2	OKMMPIIEAWVGFU-UHFFFAOYSA-N	No	3.6	300.079	0
92170	Endosulfan alcohol			C9H8Cl6O2	C(C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CO)O	GTSJHTSVFKEASK-UHFFFAOYSA-N	No	2.1	359.863	0
8540	Dinex	C19038		C12H14N2O5	C1CCC(CC1)C2=CC(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]	QJYHUJAGJUHXJN-UHFFFAOYSA-N	No	4.3	266.09	0
18898	ISOMALTOL			C6H6O3	CC(=O)C1=C(C=CO1)O	HPIGCVXMBGOWTF-UHFFFAOYSA-N	No	1.2	126.032	0
69521	5-Hydroxy-2-methyl-4H-pyran-4-one			C6H6O3	CC1=CC(=O)C(=CO1)O	IQXWFHDFTAZGNB-UHFFFAOYSA-N	No	0.4	126.032	0
4196858	3-hydroxy-2-methyl-4H-pyran-4-thione			C6H6O2S	CC1=C(C(=S)C=CO1)O	GKLSXUGPECNEMX-UHFFFAOYSA-N	No	1	142.009	0
127949	Hydroxyethylthiomethacrylate			C6H10O2S	CC(=C)C(=O)SCCO	JOSPATDJXGYHCF-UHFFFAOYSA-N	No	0.9	146.04	0
9870401	DY-9760e			C26H31ClN6O2	CC1=C(C=CC=C1Cl)N2CCN(CC2)CCC3=NN(C4=CC(=C(C=C43)OC)OC)CC5=CN=CN5	KSWPGVNFLOBEBO-UHFFFAOYSA-N	No	4.2	494.22	0
9801925	DY-9836			C22H27ClN4O2	CC1=C(C=CC=C1Cl)N2CCN(CC2)CCC3=C4C=C(C(=CC4=NN3)OC)OC	NDBDQJWWYYALTO-UHFFFAOYSA-N	No	4.4	414.182	0
5289090	4-Oxoretinol	C16683	HMDB0012329	C20H28O2	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCO)C)C	PLIUCYCUYQIBDZ-RMWYGNQTSA-N	No	4.6	300.209	0
121591	TAPS			C7H17NO6S	C(CNC(CO)(CO)CO)CS(=O)(=O)O	YNLCVAQJIKOXER-UHFFFAOYSA-N	No	-5.4	243.078	0
2763001	3-Aminoisonicotinaldehyde			C6H6N2O	C1=CN=CC(=C1C=O)N	NDEGFXFYOKVWAK-UHFFFAOYSA-N	No	0.2	122.048	0
46173930	Chikusetsusaponin III	C17539		C47H80O17	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)O)C	ZICDJKZDHVLVOD-HUGMCNGHSA-N	No	1.9	916.54	0
6918522	Omtriptolide			C24H28O9	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2OC(=O)CCC(=O)O)O7)COC6=O)C	HROMYAWHLUOUPY-AHCCQAQQSA-N	No	0.2	460.173	0
27588	15968-05-5			C12H6Cl4	C1=CC(=C(C(=C1)Cl)C2=C(C=CC=C2Cl)Cl)Cl	PXAGFNRKXSYIHU-UHFFFAOYSA-N	No	5.9	291.919	0
112500451	Dihydroxymesocarb			C18H18N4O4	CC(C(C1=CC=CC=C1)O)N2C=C(ON2)NC(=O)N=C3C=CC(=O)C=C3	QKIPRRKZTSWFGN-UHFFFAOYSA-N	No	1.4	354.133	0
181729	42194-25-2			C13H23N	CC12CC3(CC(C1)(CC(C2)(C3)N)C)C	XOEUSMBMGXZZJL-UHFFFAOYSA-N	No	4	193.183	0
3082134	Cyclanoline			C20H24NO4+	C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC	LKLWVKCEYSPQHL-KKSFZXQISA-O	No	2.6	342.171	1
20839669	ad2646			C25H27N3O4	CCN1CCN(CC1)C2=NC3=CC=CC=C3C(=C2)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O	YAQMMUKUTYBJDU-BTJKTKAUSA-N	Yes	NA	433.2	0
9965191	161308-36-7			C10H22N2O4S	C1CN(CCN1CCCCS(=O)(=O)O)CCO	LOJNFONOHINEFI-UHFFFAOYSA-N	No	-3.3	266.13	0
11478368	Lauroyl-indapamide			C28H38ClN3O4S	CCCCCCCCCCCC(=O)NS(=O)(=O)C1=C(C=CC(=C1)C(=O)NN2C(CC3=CC=CC=C32)C)Cl	RSMOSTIURPUTPK-UHFFFAOYSA-N	No	8.2	547.227	0
146013	3-Methoxyflavone			C16H12O3	COC1=C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3	ZAIANDVQAMEDFL-UHFFFAOYSA-N	No	3.7	252.079	0
3035848	Nicotine glucuronide		HMDB0001272	C16H22N2O6	CN1CCCC1C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)[O-])O)O)O	SAWAIULJDYFLPD-SOAFEQHCSA-N	No	-2.3	338.148	0
52939789	alphaGal1-3betaGal			C12H22O11	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	QIGJYVCQYDKYDW-VZGRRIPQSA-N	No	-4.2	342.116	0
153909	TRIBENURON-METHYL	C10962		C15H17N5O6S	CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC	VLCQZHSMCYCDJL-UHFFFAOYSA-N	No	1.2	395.09	0
176405	Apomine			C28H52O7P2	CC(C)OP(=O)(C(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OC(C)C)OC(C)C)OC(C)C	YLJOVCWVJCDPLN-UHFFFAOYSA-N	No	7	562.319	0
10251522	N-(2-carboxyphenyl)retinamide			C27H33NO3	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=CC=C2C(=O)O)C)C	OAEICKHCODUZKG-FUQLHJDNSA-N	No	7.7	419.246	0
9795056	Radafaxine			C13H18ClNO2	CC1C(OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O	RCOBKSKAZMVBHT-TVQRCGJNSA-N	No	1.9	255.103	0
29986833	trans Resveratrol-4'-sulfate		HMDB0041784	C14H12O6S	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OS(=O)(=O)O	KOTTWDFKZULRPN-OWOJBTEDSA-N	No	2.5	308.035	0
21918207	SCHEMBL1403366			C16H17Cl2N5	C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3N2)C(=N)N)C(=N)N.Cl.Cl	BWIUBDACZKSGBV-UHFFFAOYSA-N	Yes	NA	349.086	0
10111494	SCHEMBL309200			C28H46O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C	ATIPVUGMJZAJPC-SRGSQMPJSA-N	No	8.4	398.355	0
9949717	AC 42			C20H32ClNO	CCCCC1CCN(CC1)CCCC(=O)C2=CC=CC=C2C.Cl	HJCOVULGUXGGSU-UHFFFAOYSA-N	Yes	NA	337.217	0
3714831	Sodium mercaptobenzothiazole			C7H4NNaS2	C1=CC=C2C(=C1)N=C(S2)[S-].[Na+]	VLDHWMAJBNWALQ-UHFFFAOYSA-M	Yes	NA	188.968	0
5270640	library 9			C32H33N5O2	CCC1=CC=C(C=C1)C2=NC3=C(N=C(C=C3N2)NC(=O)OCC)N(CCC4=CC=CC=C4)CC5=CC=CC=C5	UGDGKPDPIXAUJL-UHFFFAOYSA-N	No	7.1	519.263	0
129847775	2,2'-azobis(4-methoxy)-2,4-dimethylvaleronitrile			C9H15N3O2	CC1CC(OCN=NCOC1)(C)C#N	KZRXRLITPRNPRO-QXMHVHEDSA-N	No	1.1	197.116	0
66993	Pyrocatechol violet			C19H14O7S	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O	RRRCKIRSVQAAAS-UHFFFAOYSA-N	No	2.3	386.046	0
444809	1-Thio-beta-D-glucose			C6H12O5S	C(C1C(C(C(C(O1)S)O)O)O)O	JUSMHIGDXPKSID-DVKNGEFBSA-N	No	-1.6	196.041	0
124240	Pirotiodecane			C16H31NOS	CCCCCCCCCCSCCN1CCCC1=O	VDPRSOCKHVPZRS-UHFFFAOYSA-N	No	4.9	285.213	0
3036251	sitostanetriol			C29H52O3	CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)C(C)C	VGSSUFQMXBFFTM-METNKUIYSA-N	No	7.8	448.392	0
101112100	7beta-Hydroxycampesterol			C28H48O2	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	QZTNWQQTEVRSMC-ZGGUSAARSA-N	No	7.7	416.365	0
101704474	7-Ketocampesterol			C28H46O2	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	LTLKHSBYMNKWPF-KANLMKGOSA-N	No	7.7	414.35	0
12309569	7beta-hydroxysitosterol			C29H50O2	CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C	SXJVFYZNUGGHRG-PZHNMUJHSA-N	No	8.2	430.381	0
70569	Pentifylline	D07174		C13H20N4O2	CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C	MRWQRJMESRRJJB-UHFFFAOYSA-N	No	2.3	264.159	0
101686387	RC 3940-ii			C51H71N13O9S	CC(C)CC(CN1CSCC1C(=O)N)NC(=O)C(CC2=CN=CN2)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)CCC5=CC=CC=C5	FUXUMEVLBNCHHR-NGJCQDCLSA-N	No	2.1	1041.522	0
10220386	UNII-C9XLI5CE7N			C10H16N4O3	C1=C(NC=N1)CCNC(=O)C(CCC(=O)O)N	FLEVPMVPMJVEDN-QMMMGPOBSA-N	No	-3.6	240.122	0
14055040	CHITOPENTAOSE			C30H57N5O21	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)OC4C(OC(C(C4O)N)OC5C(OC(C(C5O)N)O)CO)CO)CO)CO)N)O)O)O	SNRMXXMATSAYCF-PPHBKGJPSA-N	No	-12.5	823.355	0
10241877	SCHEMBL15169947			C14H17N	CC1CCCC(N1)C#CC2=CC=CC=C2	OCYCXMXIWXHTIT-UHFFFAOYSA-N	No	3	199.136	0
6441227	(D-MeAla7)microcystin-LR			C49H76N10O12	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C	XVXFRYMCSIZPFI-ORZJCNCZSA-N	No	2.1	996.564	0
11602226	1-Decanaminium, N,N,N-triethyl-, bromide			C16H36BrN	CCCCCCCCCC[N+](CC)(CC)CC.[Br-]	URWCEDLDYLLXCC-UHFFFAOYSA-M	Yes	NA	321.203	0
15383040	Leptin F			C19H28O6	CCCCOC1C(C(OC2=CC(=C(C(=C12)OC)C(=O)C)OC)(C)C)O	JMGXWHJPYZENAF-UHFFFAOYSA-N	No	2.2	352.189	0
136825099	NF-279			C49H30N6Na6O23S6	C1=CC(=CC=C1C(=NC2=CC=C(C=C2)C(=O)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)O)[O-])NC(=O)NC5=CC=C(C=C5)C(=NC6=CC=C(C=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	RJMCMLNRWDKUDB-UHFFFAOYSA-H	Yes	NA	1399.907	0
136098662	7,8-dihydro-2'-deoxyguanosine			C10H15N5O4	C1C(C(OC1N2CNC3=C2N=C(NC3=O)N)CO)O	DYQXERDJEYZBKH-KVQBGUIXSA-N	No	-1.4	269.112	0
125134	Di-N-desethylamiodarone			C21H21I2NO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN)I	ZOCLVGHDXBVATF-UHFFFAOYSA-N	No	5.9	588.961	0
16760413	BIBX1382BS			C18H25Cl3FN7O2	CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl.O.O.Cl.Cl	FNWDGLWFPREITH-UHFFFAOYSA-N	Yes	NA	495.112	0
10146183	TFLLR-NH2			C31H53N9O6	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)N	ANAMCEKSRDPIPX-GFGQVAFXSA-N	No	0	647.412	0
161087	Garcinia biflavonoid 1			C30H22O11	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(C(C5=O)O)C6=CC=C(C=C6)O)O)O)O	AFDANKUHSLVEBJ-BENTYHEHSA-N	No	4	558.116	0
161259	Garcinia biflavonoid 2			C30H22O12	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(C(C5=O)O)C6=CC(=C(C=C6)O)O)O)O)O	SNFOQVRNAHJPMU-BENTYHEHSA-N	No	3.6	574.111	0
9829352	Frakefamide			C30H34FN5O5	CC(C(=O)NC(CC1=CC=C(C=C1)F)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)N	GTPHQORJKFJIRB-JTQLPTLWSA-N	No	1.4	563.254	0
25168296	difluorodeoxycytidine			C9H11F2N3O4	C1C(C(OC1N2C(=C(C(=NC2=O)N)F)F)CO)O	MMBZCFJKAQZVNI-VPENINKCSA-N	No	-1	263.072	0
129649303	difluorodeoxycytidine triphosphate			C9H14F2N3O13P3	C1C(C(OC1N2C(=C(C(=NC2=O)N)F)F)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	UWXMJKZOZZKFCT-VPENINKCSA-N	No	-4.9	502.971	0
10872891	Sa 41			C25H32N2O2	CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4C5=CN=CN=C5)C)C	QYLDLINPQMJDEB-ABVATSDPSA-N	No	4.6	392.246	0
159271	Tilmacoxib	D01974		C16H19FN2O3S	CC1=NC(=C(O1)C2=CC(=C(C=C2)S(=O)(=O)N)F)C3CCCCC3	MIMJSJSRRDZIPW-UHFFFAOYSA-N	No	3.3	338.11	0
20088687	heptane hydrochloride			C7H17Cl	CCCCCCC.Cl	KGZLFTWMCMEEJR-UHFFFAOYSA-N	Yes	NA	136.102	0
440136	AC1L98QV	C03836		C19H30O	CC12CCCC1C3CC=C4CC(CCC4(C3CC2)C)O	LYFPAZBMEUSVNA-QWEMWOLJSA-N	No	5.3	274.23	0
5148875	2-amino-3-hydroxy-4,4-dimethylpentanoic acid			C7H15NO3	CC(C)(C)C(C(C(=O)O)N)O	DREONSBNBZFXLW-UHFFFAOYSA-N	No	-1.6	161.105	0
31235	2-ANILINOETHANOL			C8H11NO	C1=CC=C(C=C1)NCCO	MWGATWIBSKHFMR-UHFFFAOYSA-N	No	0.8	137.084	0
9602	4-Fluorobenzyl chloride			C7H6ClF	C1=CC(=CC=C1CCl)F	IZXWCDITFDNEBY-UHFFFAOYSA-N	No	2.6	144.014	0
79234	2,4,6-Trichlorophenylhydrazine			C6H5Cl3N2	C1=C(C=C(C(=C1Cl)NN)Cl)Cl	MULHANRBCQBHII-UHFFFAOYSA-N	No	3	209.952	0
72291	ilimaquinone			C22H30O4	CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C	JJWITJNSXCXULM-YVUMSICPSA-N	No	5.1	358.214	0
219077	Osanetant			C35H41Cl2N3O2	CC(=O)N(C)C1(CCN(CC1)CCCC2(CCCN(C2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5	DZOJBGLFWINFBF-UMSFTDKQSA-N	No	7	605.258	0
10158940	CP-673451			C24H27N5O2	COCCOC1=CC2=C(C=C1)N(C=N2)C3=NC4=C(C=CC=C4N5CCC(CC5)N)C=C3	DEEOXSOLTLIWMG-UHFFFAOYSA-N	No	3.3	417.216	0
22495263	Propylene Glycol Ether			C13H28O4	CCCCOC(C)COC(C)COC(C)CO	JDSQBDGCMUXRBM-UHFFFAOYSA-N	No	1.6	248.199	0
3033863	Methoxypropyl acetate			C6H12O3	CCC(OC)OC(=O)C	ZAXXZBQODQDCOW-UHFFFAOYSA-N	No	1	132.079	0
5281250	Physalien	C08609		C72H116O4	CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C	XACHQDDXHDTRLX-XLVVAOPESA-N	No	26.7	1044.887	0
128935	Phosphoric Acid 2-(Methacryloyloxy)ethyl 2-(Trimethylammonio)ethyl Ester			C11H23NO6P+	CC(=C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C	ZSZRUEAFVQITHH-UHFFFAOYSA-O	No	-0.1	296.126	1
9964226	D-THEANINE			C7H14N2O3	CCNC(=O)CCC(C(=O)O)N	DATAGRPVKZEWHA-RXMQYKEDSA-N	No	-3.6	174.1	0
134827142	Lys-Lys-Glu-Ser-His-Pro			C31H52N10O10	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N)C(=O)O	HCBOSOKKSLRHPD-BTNSXGMBSA-N	No	-8.5	724.387	0
10130896	Zinc methacrylate			C8H10O4Zn	CC(=C)C(=O)[O-].CC(=C)C(=O)[O-].[Zn+2]	PIMBTRGLTHJJRV-UHFFFAOYSA-L	Yes	NA	233.987	0
5311241	Etiproston	D07932		C24H32O7	C1COC(O1)(COC2=CC=CC=C2)C=CC3C(CC(C3CC=CCCCC(=O)O)O)O	BPALXSWPHQNCAA-RLJNYRALSA-N	No	2.1	432.215	0
4053302	Alpinetin			C16H14O4	COC1=C2C(=O)CC(OC2=CC(=C1)O)C3=CC=CC=C3	QQQCWVDPMPFUGF-UHFFFAOYSA-N	No	2.5	270.089	0
86278273	TM601 peptide			C158H249N53O47S11	CC1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(CSSCC4C(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCSC)CCC(=O)N)CC5=CNC=N5)CC(=O)O)C(C)O)C(C)O)CC6=CC=CC=C6)NC(=O)C7CCCN7C(=O)C(NC(=O)C(CSSCC(C(=O)N4)NC(=O)C(NC(=O)C(NC2=O)CC(=O)O)CC(=O)O)NC(=O)C(CCSC)N)CCSC)C(=O)NC(C(=O)NCC(=O)N8CCCC8C(=O)NC(C(=O)N3)CCC(=O)N)CC9=CC=C(C=C9)O)CCCCN)CCCNC(=N)N)CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)N)CC(C)C)CCCCN)CCCNC(=N)N	QPAKKWCQMHUHNI-GQIQPHNSSA-N	No	-22	3993.568	0
24896420	chloroderivative			C20H15BrClN5O2S	C1OC2=CC(=C(C=C2O1)Br)SC3=NC4=C(N3CCC5=CC=CC=C5Cl)N=CN=C4N	USVZHTBPMMSRHY-UHFFFAOYSA-N	No	5.1	502.982	0
6918660	s-nitroso-n-valerylpenicillamine			C10H18N2O4S	CCCCC(=O)NC(C(=O)O)C(C)(C)SN=O	QCRZCAKMRYXQNT-MRVPVSSYSA-N	No	1.1	262.099	0
3751601	2-amino-1-(3-chlorophenyl)ethanol			C8H10ClNO	C1=CC(=CC(=C1)Cl)C(CN)O	STJIXOUDTUPEEL-UHFFFAOYSA-N	No	0.8	171.045	0
3026216	AC1MHGWQ			C17H29ClN2O	CCCN(CCC)CC(=O)NC1=C(C=C(C=C1C)C)C.Cl	UEVQPOBTULFEKV-UHFFFAOYSA-N	Yes	NA	312.197	0
6510267	14-Hydroxyretroretinol			C20H30O2	CC1=CCCC(C1=CC=C(C)C=CC=C(C)C(CO)O)(C)C	PCRZONNRANOQPA-XRKJSDEASA-N	No	4.6	302.225	0
11858931	5-fluorothiazol-2-amine hydrochloride			C3H4ClFN2S	C1=C(SC(=N1)N)F.Cl	HUXNGTYNEWXYDM-UHFFFAOYSA-N	Yes	NA	153.977	0
475066	Nelfinavir Hydroxy-tert-butylamide			C32H45N3O5S	CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)CO)O	SLEPDNKZXLVSOH-HKWSIXNMSA-N	No	4.6	583.308	0
10192617	Indantadol			C11H14N2O	C1C(CC2=CC=CC=C21)NCC(=O)N	MNLULKBKWKTZPE-UHFFFAOYSA-N	No	0.8	190.111	0
129864493	4-[[2,4-diamino-6-(pteridinyl)methyl]-methylamino]-benzoic acid			C15H15N7O2	C1=CC(=CC=C1C(=O)O)NCC(C2=NC3=NC=CN=C3C=N2)(N)N	ZTUCCNXCIKLUBR-UHFFFAOYSA-N	No	-3.3	325.129	0
46739748	1218790-48-7			C19H23BN2O5	B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C=C3C(=O)N(C(=O)N(C3=O)C)C	AWWSBYIWDATYAG-UHFFFAOYSA-N	No	NA	370.17	0
7020615	21764-09-0			C19H18O7	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O	LYLDPYNWDVVPIQ-UHFFFAOYSA-N	No	2.7	358.105	0
9309	ALLYLBENZENE			C9H10	C=CCC1=CC=CC=C1	HJWLCRVIBGQPNF-UHFFFAOYSA-N	No	3.2	118.078	0
7366	tert-Butylbenzene			C10H14	CC(C)(C)C1=CC=CC=C1	YTZKOQUCBOVLHL-UHFFFAOYSA-N	No	4.1	134.11	0
9921701	4-Estren-3alpha,17beta-diol			C18H28O2	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34)O	CMXKUJNZWYTFJN-AXSMETJDSA-N	No	2.7	276.209	0
75465	2402-95-1			C5H4ClNO	C1=CC=[N+](C(=C1)Cl)[O-]	WYSRTEVFLQJJDN-UHFFFAOYSA-N	No	0.8	128.998	0
12535215	cyclohexanecarbonyl			C7H10O	C1CCC(=C=O)CC1	NKLCHDQGUHMCGL-UHFFFAOYSA-N	No	2.3	110.073	0
75938	Cyclohexanecarbonyl chloride			C7H11ClO	C1CCC(CC1)C(=O)Cl	RVOJTCZRIKWHDX-UHFFFAOYSA-N	No	2.9	146.05	0
289435	2-chloro-N-pyridin-2-ylacetamide			C7H7ClN2O	C1=CC=NC(=C1)NC(=O)CCl	JJMRJPAPJCFDAM-UHFFFAOYSA-N	No	1.2	170.025	0
475330	Tomeglovir			C23H27N3O4S	CC(C)(CO)C(=O)NC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C	OSQAKHSYTKBSPB-UHFFFAOYSA-N	No	3.7	441.172	0
73313	Trimidox			C7H8N2O4	C1=C(C=C(C(=C1O)O)O)C(=NO)N	MSLJYSGFUMYUDX-UHFFFAOYSA-N	No	0.3	184.048	0
135409350	Trimidox			C7H8N2O4	C1=C(C=C(C(=C1O)O)O)C(=NO)N	MSLJYSGFUMYUDX-UHFFFAOYSA-N	No	0.3	184.048	0
71750	Daniquidone			C15H11N3O	C1C2=C(C=CC(=C2)N)N=C3N1C(=O)C4=CC=CC=C43	SRIOCKJKFXAKHK-UHFFFAOYSA-N	No	1.4	249.09	0
18303	beta-Butyrolactone	C19201		C4H6O2	CC1CC(=O)O1	GSCLMSFRWBPUSK-UHFFFAOYSA-N	No	0.3	86.037	0
9604654	pradefovir			C17H19ClN5O4P	C1COP(=O)(OC1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C3N=CN=C4N	GWNHAOBXDGOXRR-HJFSHJIFSA-N	No	1.1	423.086	0
9804740	Eflucimibe			C29H43NO2S	CCCCCCCCCCCCSC(C1=CC=CC=C1)C(=O)NC2=C(C(=C(C(=C2)C)O)C)C	ZXEIEKDGPVTZLD-NDEPHWFRSA-N	No	9.8	469.301	0
18232423	valyllysylarginine			C17H35N7O4	CC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)N	GVJUTBOZZBTBIG-UHFFFAOYSA-N	No	-5.6	401.275	0
10651516	Masutakeside			C30H36O14	COC1=C2C(=CC(=C1)CCCOC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C=C(O2)C5=CC6=C(C=C5)OCO6	JKLGFSBPEZTFTQ-BBYTVRTPSA-N	No	0	620.211	0
20055795	Camellenodiol			C29H46O3	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C)O)C	DNIUVLCJWDCWGK-VHNCRUBHSA-N	No	5.8	442.345	0
15181201	89913-60-0			C32H50O4	CC(=O)OC1CCC2(C(C1(C)C(=O)O)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C	IAWGZKRQDHPFCZ-OBHGTAHRSA-N	No	8.4	498.371	0
3037930	alpha/beta-Arteether			C34H56O10	CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C.CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C	SBUYPKULKMMDBZ-UTBHOMIWSA-N	Yes	NA	624.387	0
70769	1-Phenylpyrazole			C9H8N2	C1=CC=C(C=C1)N2C=CC=N2	WITMXBRCQWOZPX-UHFFFAOYSA-N	No	2.2	144.069	0
53744831	7-fluoro-4-nitrobenzoxadiazole			C6H2FN3O3	C1=CC(=C2C(=C1[N+](=O)[O-])N=NO2)F	CXCRKQIYCSFESQ-UHFFFAOYSA-N	No	1.2	183.008	0
8552	2-Anthraquinonesulfonic acid			C14H8O5S	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)O	MMNWSHJJPDXKCH-UHFFFAOYSA-N	No	1.6	288.009	0
4712	152121-53-4			C20H13FN4O2	C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)[N+](=O)[O-]	BGIYKDUASORTBB-UHFFFAOYSA-N	No	3.9	360.102	0
129826633	2-phenylimidazo[1,2-a]pyridineacetamide			C15H15N3O	C1C(N=C2N1C=CC=C2)(CC(=O)N)C3=CC=CC=C3	UOCXRAVMWCTRBR-UHFFFAOYSA-N	No	0.4	253.122	0
44256838	Oxycoccicyanin			C22H23O11+	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	ZZWPMFROUHHAKY-ZGMFOMRKSA-O	No	NA	463.124	1
123180	4-Methyl-1,2-benzoquinone			C7H6O2	CC1=CC(=O)C(=O)C=C1	GYEMOVUSSDZYLQ-UHFFFAOYSA-N	No	0.3	122.037	0
66679879	phenanthrolinedione			C12H6N2O2	C1=CC2=C(C3=NC(=O)C(=O)C=C3C=C2)N=C1	VDXUUGGONYMWFW-UHFFFAOYSA-N	No	1.2	210.043	0
86053121	2-acrylamido-5-fluorophenylboronic acid			C9H9BFNO3	B(C1=C(C=CC(=C1)F)NC(=O)C=C)(O)O	IZIIZWRTUPWWLE-UHFFFAOYSA-N	No	NA	209.066	0
18591	2-METHYLOCTANE		HMDB0031556	C9H20	CCCCCCC(C)C	ZUBZATZOEPUUQF-UHFFFAOYSA-N	No	4.8	128.157	0
11806291	6-bromohexyl Acetate			C8H15BrO2	CC(=O)OCCCCCCBr	IMSPZLCTPSXORJ-UHFFFAOYSA-N	No	2.7	222.026	0
5187573	Iodine tribromide			Br3I	BrI(Br)Br	FXOJASSPEGUXFT-UHFFFAOYSA-N	No	3.8	365.657	0
12734	N,N'-Diisopropylcarbodiimide			C7H14N2	CC(C)N=C=NC(C)C	BDNKZNFMNDZQMI-UHFFFAOYSA-N	No	2.6	126.116	0
12998	Diethylene glycol divinyl ether			C8H14O3	C=COCCOCCOC=C	SAMJGBVVQUEMGC-UHFFFAOYSA-N	No	1.3	158.094	0
74924	2-Bromo-2-methylpropanoic acid			C4H7BrO2	CC(C)(C(=O)O)Br	XXSPGBOGLXKMDU-UHFFFAOYSA-N	No	1.2	165.963	0
101270665	RS-7897			C6H10N3O5S+	C1C(NC(=O)S1)C(=O)NCCO[N+](=O)O	PFJLQVRWPAGDEQ-BYPYZUCNSA-O	No	-0.6	236.034	1
10710332	CHEMBL542786			C20H27NO2	CCCNCCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2	AEQMNSOSQSZZIB-UHFFFAOYSA-N	No	4.5	313.204	0
18986923	669775-43-3			C23H33NO3	CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=C(C=C2)O	XGMGOPZOOJNJPJ-UHFFFAOYSA-N	No	5.6	371.246	0
71374942	669775-44-4			C23H33NO3	CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC(=CC=C2)O	WPKONAGIRLBFJW-UHFFFAOYSA-N	No	5.6	371.246	0
10688629	Phenol, 4-[2-(dipropylamino)ethyl]-2-(2-phenylethoxy)-			C22H31NO2	CCCN(CCC)CCC1=CC(=C(C=C1)O)OCCC2=CC=CC=C2	DMVMWWXQRZDRJE-UHFFFAOYSA-N	No	5.6	341.235	0
53739118	hydroxyethyltetrazolethiol			C3H6N4OS	C(CSC1=NNN=N1)O	CTHXQMKBVXJFKU-UHFFFAOYSA-N	No	-0.4	146.026	0
23679966	flomoxef sodium			C15H17F2N6NaO7S2	COC1(C2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)[O-])NC(=O)CSC(F)F.[Na+]	PPPZBOLFWGINKN-YLCXCWDSSA-M	Yes	NA	518.047	0
237010	5381-99-7			C7H4ClO3P	C1=CC=C2C(=C1)C(=O)OP(O2)Cl	BVOITXUNGDUXRW-UHFFFAOYSA-N	No	2.4	201.959	0
2762559	3-Bromo-4-nitropyridine			C5H3BrN2O2	C1=CN=CC(=C1[N+](=O)[O-])Br	CJEWCWSWUUFORD-UHFFFAOYSA-N	No	1.4	201.938	0
548521	1678-49-5			C5H3BrN2O3	C1=C[N+](=CC(=C1[N+](=O)[O-])Br)[O-]	YZQMKADIENBVLH-UHFFFAOYSA-N	No	0.4	217.933	0
79000	Trifluoromethanesulfonyl chloride			CClF3O2S	C(F)(F)(F)S(=O)(=O)Cl	GRGCWBWNLSTIEN-UHFFFAOYSA-N	No	1.6	167.926	0
79001	Trifluoromethanesulfonamide			CH2F3NO2S	C(F)(F)(F)S(=O)(=O)N	KAKQVSNHTBLJCH-UHFFFAOYSA-N	No	0.1	148.976	0
24839745	YS 51			C20H20BrNO2	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC4=CC=CC=C4C=C3.Br	HKIVLKJCAOUVKZ-UHFFFAOYSA-N	Yes	NA	385.068	0
9803388	me-indoxam			C26H22N2O5	CC1=C(C2=C(N1CC3=CC=CC=C3C4=CC=CC=C4)C=CC=C2OCC(=O)O)C(=O)C(=O)N	KFJOAXDOAYZVOY-UHFFFAOYSA-N	No	3.9	442.153	0
10343641	Tarazepide	D02710		C28H24N4O2	CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC4=C5N3CCCC5=CC=C4)C6=CC=CC=C6	CZPILLBHPRAPCB-AREMUKBSSA-N	No	4.6	448.19	0
21080048	9-Hydroxytaumatin			C12H20O4	C(CCCC(C=CC=O)O)CCCC(=O)O	ADPDWAFVBDMZSV-SOFGYWHQSA-N	No	1.5	228.136	0
15950312	Ascorbyl-HNE			C15H24O8	CCCCCC1C(CC(O1)O)C2(C(=O)OC3C2(OCC3O)O)O	ZQOQGRDCUPFGCZ-UHFFFAOYSA-N	No	-0.4	332.147	0
101371028	Norsertindole			C20H20ClFN2	C1CNCCC1C2=CC3=C(C=CC=C3Cl)N(C2)C4=CC=C(C=C4)F	JTNDCBGZROYLBM-UHFFFAOYSA-N	No	4.4	342.13	0
74681	2,3-Dimethyl-2,3-diphenylbutane			C18H22	CC(C)(C1=CC=CC=C1)C(C)(C)C2=CC=CC=C2	HGTUJZTUQFXBIH-UHFFFAOYSA-N	No	5.9	238.172	0
23712862	Propanedial sodium			C3H3NaO2	[CH-](C=O)C=O.[Na+]	VJHFGYJILVGPCS-UHFFFAOYSA-N	Yes	NA	94.003	0
9547648	(7E)-(1R,3R)-26,26,26,27,27,27-hexafluoro-19-nor-9,10-seco-5,7,16-cholestatrien-23-yne-1,3,25-triol			C26H32F6O3	CC(CC#CC(C(F)(F)F)(C(F)(F)F)O)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	NMTKDFODVOFVPG-WGNVYDHVSA-N	No	5	506.226	0
4658	p-MPPI			C25H27IN4O2	COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4=CC=C(C=C4)I	DHMLNZRDVQLQBB-UHFFFAOYSA-N	No	4.5	542.118	0
162841	Piperazine sultosylate	D08551		C17H22N2O7S2	CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)O)S(=O)(=O)O.C1CNCCN1	HGAVKWUHBLHFNP-UHFFFAOYSA-N	Yes	NA	430.087	0
6604063	Rp-8-Br-cAMP			C10H11BrN5O6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)O	DVKQVRZMKBDMDH-FULWYAMNSA-N	No	-1.5	406.963	0
21864932	1,2,4-thiadiazine			C3H4N2S	C1=CSNC=N1	YROIEQHEBPTQKR-UHFFFAOYSA-N	No	-0.2	100.01	0
50999310	889877-07-0			C9H6N2S	C1=CC=C2C(=C1)NC=C(S2)C#N	SXHZCFFQWLTTJQ-UHFFFAOYSA-N	No	2.1	174.025	0
67756	359-85-3			C7H6N2O2S	C1=CC=C2C(=C1)NC=NS2(=O)=O	BBNGVMNBBLPZIR-UHFFFAOYSA-N	No	0.2	182.015	0
15628	ISOPROPYL CARBAMATE			C4H9NO2	CC(C)OC(=O)N	OVPLZYJGTGDFNB-UHFFFAOYSA-N	No	0.3	103.063	0
9838086	Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]-			C13H15N3O3	CC(=O)NCCC1=CN(C2=C1C=C(C=C2)OC)N=O	AAFVLLXWXVZVJG-UHFFFAOYSA-N	No	1.4	261.111	0
129673849	iron dithiocarbamate			C2H4FeN2S4	C(=S)(N)[S-].C(=S)(N)[S-].[Fe+2]	BZZORYDPNKSSOZ-UHFFFAOYSA-L	Yes	NA	239.861	0
101470747	BMT-TTP			C10H12S8	CSC(=C1SC2=C(S1)SC(=C(SC)SC)S2)SC	PPXDVCMEIGUAOX-UHFFFAOYSA-N	No	5.4	387.87	0
7020181	H-TYR-HIS-OH			C15H18N4O4	C1=CC(=CC=C1CC(C(=O)NC(CC2=CN=CN2)C(=O)O)N)O	ZQOOYCZQENFIMC-STQMWFEESA-N	No	-3.5	318.133	0
11321514	Propan-2-yl 3,4-dihydroxybenzoate			C10H12O4	CC(C)OC(=O)C1=CC(=C(C=C1)O)O	LGFUKKJQWVKLJZ-UHFFFAOYSA-N	No	2.3	196.074	0
129720410	calcium magnesium phosphate oxalate			C2HCaMgO8P	C(=O)(C(=O)[O-])[O-].OP(=O)([O-])[O-].[Mg+2].[Ca+2]	MSTPQRTXAILVRB-UHFFFAOYSA-J	Yes	NA	247.889	0
101731098	Caffeoylsophorose			C21H28O13	C1=CC(=CC=C1C=CC(=O)OCC(C(C(C(C=O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	GGQDYIWNYRBHQT-MUTNMHDBSA-N	No	-2.7	488.153	0
13960253	13365-71-4			C12H18NOS+	C[N+](C)(C)CCSC(=O)C1=CC=CC=C1	WHFRQMFIMVEPIU-UHFFFAOYSA-N	No	2.4	224.111	1
13960252	Benzoylthiocholine Iodide			C12H18INOS	C[N+](C)(C)CCSC(=O)C1=CC=CC=C1.[I-]	PCGVSJGEHWZOBK-UHFFFAOYSA-M	Yes	NA	351.015	0
38854	METAMITRON	C10930		C10H10N4O	CC1=NN=C(C(=O)N1N)C2=CC=CC=C2	VHCNQEUWZYOAEV-UHFFFAOYSA-N	No	0.7	202.085	0
135413636	36993-94-9			C10H9N3O	CC1=NN=C(C(=O)N1)C2=CC=CC=C2	OUSYWCQYMPDAEO-UHFFFAOYSA-N	No	1	187.075	0
64761	Alfentanil hydrochloride			C21H33ClN6O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC.Cl	AQORHZJDCHLLJN-UHFFFAOYSA-N	Yes	NA	452.23	0
162172	Noralfentanil		HMDB0061010	C16H24N2O2	CCC(=O)N(C1=CC=CC=C1)C2(CCNCC2)COC	ULOZGJWEIWAWML-UHFFFAOYSA-N	No	1.8	276.184	0
23400779	02/03/5746			C9H18N2O4	CC(C(=O)O)NCCCCC(C(=O)O)N	XCYPSOHOIAZISD-MLWJPKLSSA-N	No	-5	218.127	0
9997728	CP-8400			C19H22O6	CC1C(C(C=C2C1(CC3=C(C(=O)OC3=C2)C)C)OC(=O)C)OC(=O)C	JINCTTHHMYRJLP-BXFWJSQNSA-N	No	1.9	346.142	0
25078131	Ovuplant			C66H86N18O13	CCNC(=O)CNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	KPSXIMVWBWSQEG-ITQXDASVSA-N	No	0.5	1338.662	0
11002256	CHEMBL2392006			C22H30N2O	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4N5C=CN=C5)C)O	PRBTWKCJXZGRAL-BLQWBTBKSA-N	No	3.8	338.236	0
9862746	CHEMBL3415119			C21H29N3O	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4N5C=CN=N5)C)O	OKJRJJXKSVCWCZ-ZKHIMWLXSA-N	No	3.5	339.231	0
10854385	CHEMBL3415124			C22H28N2O	CC12CCC(=O)C=C1CCC3C2CCC4(C3CC=C4N5C=CN=C5)C	JBDFGDJIQMKOLL-PAPPXSOASA-N	No	3.8	336.22	0
185740	siderin			C12H12O4	CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC	LLTOPKQGFAAMKH-UHFFFAOYSA-N	No	1.9	220.074	0
23393	2-(Chloromethyl)pyridine			C6H6ClN	C1=CC=NC(=C1)CCl	NJWIMFZLESWFIM-UHFFFAOYSA-N	No	1.3	127.019	0
25085919	R.I.ck-Tat9			C64H126N34O13S	CC(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)N	KUAFDLHRBPYTDI-XEDDXBNISA-N	No	-12.8	1610.996	0
10078659	Gly-Lys-Ala-Phe-Arg-Arg			C32H55N13O7	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)CN	QYPNXHVUDXSTDA-DUSBTPNUSA-N	No	-5.7	733.435	0
24181474	Tropaeolin D			C14H15N3NaO3S+	CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O.[Na+]	STZCRXQWRGQSJD-UHFFFAOYSA-N	Yes	NA	328.073	1
6435286	LTD4			C25H40N2O6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N	YEESKJGWJFYOOK-LDDGIIIKSA-N	No	1.4	496.261	0
56843795	LNK 754			C33H28ClN3O8	CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC=CC(=C5)C#C)C)O.C(C(C(=O)O)O)(C(=O)O)O	WIHRGTVFMAFKLZ-LREBCSMRSA-N	Yes	NA	629.156	0
92148139	LT-11			C9H12N4O2	COC1=CC=CC(=C1)C=NN=C(N)NO	MCJKWMPWVUMPHE-WDZFZDKYSA-N	No	0.4	208.096	0
9852585	Monoxerutin	D07179		C29H34O17	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	MBHXKZDTQCSVPM-BDAFLREQSA-N	No	-1.6	654.18	0
101698500	N-(1-Deoxy-D-fructos-1-yl)-L-tyrosine			C15H21NO8	C1=CC(=CC=C1CC(C(=O)O)NCC(=O)C(C(C(CO)O)O)O)O	WWTFANNQTZSANT-IGHBBLSQSA-N	No	-4	343.127	0
91472087	2-(2-nitro-4-trifluoromethylbenzyl)-1,3-cyclohexanedione			C14H12F3NO4	C1CC(=O)C(C(=O)C1)CC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]	CINVQUQACVAEGN-UHFFFAOYSA-N	No	2.7	315.072	0
15720676	5-Hydroxy Debrisoquin			C10H13N3O	C1CN(CC2=C1C(=CC=C2)O)C(=N)N	NDFYJSUPIOLUTI-UHFFFAOYSA-N	No	0.4	191.106	0
180940	Leptine I			C47H75NO16	CC1CC(C2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC(=O)C	XMZHRQCSOUZPRM-UHFFFAOYSA-N	No	1.4	909.509	0
61443	Tellurium tetrachloride			Cl4Te	Cl[Te](Cl)(Cl)Cl	SWLJJEFSPJCUBD-UHFFFAOYSA-N	No	NA	271.779	0
129845225	dibenzylpyrenemethylamine			C31H25N	C1=CC=C(C=C1)CC(CC2=CC=CC=C2)(C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)N	BZPMJZNEDBLLFO-UHFFFAOYSA-N	No	7.7	411.199	0
4599203	2-morpholin-4-ylethanesulfonate			C6H12NO4S-	C1COCCN1CCS(=O)(=O)[O-]	SXGZJKUKBWWHRA-UHFFFAOYSA-M	No	-3.6	194.049	-1
18621700	carboxy butoxy ether			C5H10O4	CCCCOOC(=O)O	IDJOZXROMVANRU-UHFFFAOYSA-N	No	1.5	134.058	0
21150756	butoxy ether			C8H18O3	CCCCOOOCCCC	WMKDZGZVVZOYCO-UHFFFAOYSA-N	No	2.7	162.126	0
439512	Nigerose	C01518		C12H22O11	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	QIGJYVCQYDKYDW-NSYYTRPSSA-N	No	-4.2	342.116	0
5281147	Dehydrosafynol	C08447		C13H10O2	CC=CC#CC#CC#CC#CC(CO)O	CZFQZIRMRQWYEB-YWVDXFKGSA-N	No	1.3	198.068	0
6442707	Safynol	C08458		C13H12O2	CC=CC#CC#CC#CC=CC(CO)O	GVCJUCQUVWZELI-DXFRQSKKSA-N	No	1.6	200.084	0
10013283	Senkyunolide G			C12H16O3	CCCCC1(C2=C(C=CCC2)C(=O)O1)O	JGIFAEPLZJPSHA-UHFFFAOYSA-N	No	1.9	208.11	0
160710	Cnidilide	C16937		C12H18O2	CCCCC1C2CCC=CC2C(=O)O1	UXDIXFDKSPCUIX-AXFHLTTASA-N	No	3.2	194.131	0
7318	5-Nitrosalicylic acid	C19789		C7H5NO5	C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O	PPDRLQLKHRZIJC-UHFFFAOYSA-N	No	2.3	183.017	0
14137704	Colubrinic acid		HMDB0036847	C30H46O4	CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C=O)C)C)C(=O)O	SLWJVQQNDGLXTK-UHFFFAOYSA-N	No	7.5	470.34	0
15958448	Zizyberenalic acid			C30H44O3	CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(=CC5(C)C)C=O)C)C)C(=O)O	GUPQNHIGLNUBOG-HYYJCJJOSA-N	No	8	452.329	0
12305768	Alphitolic acid	C16912		C30H48O4	CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C(=O)O	PFCVZKFJHRCLCC-PGOIBATFSA-N	No	7.2	472.355	0
12313704	oleanonic acid			C30H46O3	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C(=O)O)C	FMIMFCRXYXVFTA-FUAOEXFOSA-N	No	7.2	454.345	0
6440783	3,4,5-tricaffeoylquinic acid			C34H30O15	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O	OAFXTKGAKYAFSI-JFPZSYFPSA-N	No	3.5	678.158	0
23492	7518-21-0			C11H14N2	CN1C=C(C2=CC=CC=C21)CCN	CAAGZPJPCKMFBD-UHFFFAOYSA-N	No	1.3	174.116	0
479074	TE-802			C33H55N3O9	CCC1C2(C3C(C(=NCCN3C(=O)O2)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC4C(C(CC(O4)C)N(C)C)O)(C)OC)C)C)C	JUXBXTDPLFNOCQ-NBQPNFJYSA-N	No	2.8	637.394	0
129674765	liga20			C57H97Cl2N3O31	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C(Cl)Cl)O	CQCBGDOXLXRPIU-XXDAVWNGSA-N	No	-3.1	1389.548	0
75124299	Premelle			C78H94O19S3	CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C.CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)C1CCC2=O.CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)OS(=O)(=O)O	OZPWNCNLFBVVEN-RFYLDXRNSA-N	Yes	NA	1430.555	0
5281750	SENECIPHYLLINE	C10391		C18H23NO5	CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O	FCEVNJIUIMLVML-QPSVUOIXSA-N	No	0.7	333.158	0
249358	90794-98-2			C10H11ClN4O	CC1CCC(O1)N2C=NC3=C2N=CN=C3Cl	QPUVEEMQGWMVIY-UHFFFAOYSA-N	No	0.9	238.062	0
165795	Furoguaiacin			C20H20O5	CC1=C(OC(=C1C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC	OIXPKFRMEUTHOG-UHFFFAOYSA-N	No	4.3	340.131	0
7670	N-ETHYLANILINE	C14455		C8H11N	CCNC1=CC=CC=C1	OJGMBLNIHDZDGS-UHFFFAOYSA-N	No	2.2	121.089	0
132222	BP-2-94			C19H19N3O	CC(CC1=CN=CN1)N=C(C2=CC=CC=C2)C3=CC=CC=C3O	SBUFZXRNKJQHLD-UHFFFAOYSA-N	No	3.6	305.153	0
24553	NITROGEN TRIFLUORIDE			F3N	N(F)(F)F	GVGCUCJTUSOZKP-UHFFFAOYSA-N	No	1.9	70.998	0
214350	Flindokalner	"C13830;D04192"		C16H10ClF4NO2	COC1=C(C=C(C=C1)Cl)C2(C3=C(C=C(C=C3)C(F)(F)F)NC2=O)F	ULYONBAOIMCNEH-HNNXBMFYSA-N	No	4.2	359.034	0
20055396	Resocortol	D08476		C22H32O4	CCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O	HERCGHIBUWWDIX-CWNVBEKCSA-N	No	2.2	360.23	0
20055397	Resocortol butyrate	D05719		C26H38O5	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CC	NYLJGSLNIOEAHY-FZNHGJLXSA-N	No	4.3	430.272	0
5462445	Lycopodine	C09883		C16H25NO	CC1CC2CC(=O)C3CCCN4C3(C1)C2CCC4	BCZFSDNVXODRAJ-JTTNIQEDSA-N	No	2.6	247.194	0
577157	2,2-Bis(2-hydroxyphenyl)propane			C15H16O2	CC(C)(C1=CC=CC=C1O)C2=CC=CC=C2O	MQXNNWDXHFBFEB-UHFFFAOYSA-N	No	4.1	228.115	0
129631900	dox-ga3			C41H42N2O20	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)CO)O)NC(=O)OCC6=CC=C(C=C6)NC(=O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O	ALCAACRZIHLRSJ-ZBLFAXFUSA-N	No	1.1	882.233	0
129237	120618-66-8			C12H9NO3	C1CN1C2=CC(=O)C3=C(C2=O)C=CC=C3O	WXPLAUSTEMHFNE-UHFFFAOYSA-N	No	1.9	215.058	0
11432124	UNII-7PT6AGF1ST			C23H31N5O6S	CS(=O)(=O)O.C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N	NOBZETMXGVAWIM-UHFFFAOYSA-N	Yes	NA	505.2	0
17337	Tetramethylammonium perchlorate			C4H12ClNO4	C[N+](C)(C)C.[O-]Cl(=O)(=O)=O	ZCWKIFAQRXNZCH-UHFFFAOYSA-M	Yes	NA	173.045	0
16760348	Boc-D-FMK			C11H18FNO5	CC(C)(C)OC(=O)NC(CC(=O)OC)C(=O)CF	MXOOUCRHWJYCAL-UHFFFAOYSA-N	No	0.9	263.117	0
25165313	quercetin-4'-glucuronide		HMDB0029214	C21H18O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	OUQZCILJSVDJFB-UHFFFAOYSA-N	No	0.6	478.075	0
13486209	phenylpyridazinone			C10H8N2O	C1=CC=C(C=C1)C2=CC=NNC2=O	TVKFDBOFBKXOQT-UHFFFAOYSA-N	No	0.9	172.064	0
44611539	Lewis x Trisaccharide			C20H35NO15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)O)NC(=O)C)O)O)O	HBBOZFUQJDYASD-LPHOMBEVSA-N	No	-5.8	529.201	0
136801769	Lys-Pro-pNA			C17H26N5O4+	C1CC(N(C1)C(=O)C(CCCC[NH3+])N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	UIMHQLCBLTTYDX-GJZGRUSLSA-O	No	0.1	364.198	1
199542	Germanopropionic acid			C2H6GeO2	CC[Ge](=O)O	XVOCEVMHNRHJMX-UHFFFAOYSA-N	No	NA	135.958	0
4573	O-Benzyl-DL-serine			C10H13NO3	C1=CC=C(C=C1)COCC(C(=O)O)N	IDGQXGPQOGUGIX-UHFFFAOYSA-N	No	-2	195.09	0
129737328	2-chloro-2'-fluoro-deoxy-9-beta-d-arabinofuranosyladenine			C10H12ClN5O5	C1=NC2=C(N1)C(=NC(=N2)OC3(C(C(OC3O)CO)O)Cl)N	WOAKUCUPFZURDD-AEHJODJJSA-N	No	-0.9	317.053	0
63701	B 121			C21H27Cl2N3O	CCN(CC)CCN1C(=NC2=CC=CC=C2C1=O)CC3=CC=CC=C3.Cl.Cl	LUTSMJFIKASPDI-UHFFFAOYSA-N	Yes	NA	407.153	0
14275474	4'-Hydroxyclobazam		HMDB0060771	C16H13ClN2O3	CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)O	NKSXJAYACJZMBM-UHFFFAOYSA-N	No	1.8	316.061	0
160232	beta-Hydroxypiromidic acid			C14H16N4O4	CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCC(C3)O)C(=O)O	HJNSPHISXXJAOR-UHFFFAOYSA-N	No	0.3	304.117	0
101644602	Hesperetin-3'-O-beta-D-glucuronide			C22H22O12	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	PJAUEKWZQWLQSU-ZQUMRXHJSA-N	No	0.8	478.111	0
92923	4-phenylbut-3-enoic acid			C10H10O2	C1=CC=C(C=C1)C=CCC(=O)O	PSCXFXNEYIHJST-UHFFFAOYSA-N	No	2.3	162.068	0
6893	2,3-Dimethylaniline			C8H11N	CC1=C(C(=CC=C1)N)C	VVAKEQGKZNKUSU-UHFFFAOYSA-N	No	2.3	121.089	0
8656	N-(2,3-Dimethylphenyl)acetamide			C10H13NO	CC1=C(C(=CC=C1)NC(=O)C)C	SRSHEJADOPNDDF-UHFFFAOYSA-N	No	1.4	163.1	0
74903	Acetamide, N-(3,5-dimethylphenyl)-			C10H13NO	CC1=CC(=CC(=C1)NC(=O)C)C	HFAYQHIHIBTMBI-UHFFFAOYSA-N	No	2.2	163.1	0
6452154	49673-81-6			C11H23N3O6S	C(CCN)CC(C(=O)O)N.C(C(C(=O)O)N)SCC(=O)O	SAGXGPWVLUSDSQ-RVZXSAGBSA-N	Yes	NA	325.131	0
21593552	Dihydro-beta-agarofuran			C15H26O	CC1CCCC2(C13CC(CC2)C(O3)(C)C)C	HVAVUZLEYSAYGE-UXOAXIEHSA-N	No	3.9	222.198	0
3056667	Mcada			C10H21NO4S	CC(=O)O.CC(=O)O.C1CCC(C(C1)N)S	UZHYNFSHLVJIRM-UHFFFAOYSA-N	Yes	NA	251.119	0
133082220	UNII-I51I983CDF			C30H35N5O7S	CN(C1CCCC1)C(=O)C(CC2=CC=C(C=C2)C(=NN)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3.C(=CC(=O)O)C(=O)O	AERYWTWBOYIUJS-GCCVQAHUSA-N	Yes	NA	609.226	0
10016012	PBT-1033			C12H12Cl2N2O	CN(C)CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl	YZPOQCQXOSEMAZ-UHFFFAOYSA-N	No	3	270.033	0
119590	Deramciclane			C20H31NO	CC1(C2CCC1(C(C2)(C3=CC=CC=C3)OCCN(C)C)C)C	QOBGWWQAMAPULA-RLLQIKCJSA-N	No	4.4	301.241	0
12915948	aminoethanethiol			C2H7NS	CC(N)S	ZQXIMYREBUZLPM-UHFFFAOYSA-N	No	0.1	77.03	0
13718	Prosympal			C13H19NO2	CCN(CC)CC1COC2=CC=CC=C2O1	BGWGNDUTMDMIKZ-UHFFFAOYSA-N	No	2.5	221.142	0
10833	3,5-DIBROMOTYROSINE	C17080		C9H9Br2NO3	C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N	COESHZUDRKCEPA-UHFFFAOYSA-N	No	-0.4	338.893	0
129849705	4-n,n-dimethylaminosulfonyl-7-piperazino-2,1,3-benzoxadiazole			C12H20N6O5S2	CNS(=O)(=O)N1CCN(CC1)C2=CC=CC3=C2N(ON3)S(=O)(=O)NC	HMYCOIGDBVZHGW-UHFFFAOYSA-N	No	0.9	392.094	0
132229	Dbd-PZ			C12H17N5O3S	CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCNCC3	XFQLOSBBYVMBGT-UHFFFAOYSA-N	No	-0.2	311.105	0
156089	Dehydrocrotonin			C19H22O4	CC1CCC2C(C13CC(OC3=O)C4=COC=C4)CC(=O)C=C2C	PHTWCRQCDPNVLQ-FVHUFZOMSA-N	No	2.6	314.152	0
10486702	Secretolytin			C63H108N22O19	CCC(C)C(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)N	NBOYDJKYVAAURB-HOUSQTADSA-N	No	-12.4	1476.816	0
14013716	69980-45-6			C10H13NO4	C1=CC(=CC=C1CC(CO)(C(=O)O)N)O	KQAABALABGCGPM-SNVBAGLBSA-N	No	-2.6	211.084	0
5486548	ym 900			C11H7N5O4	C1=CN(C=N1)C2=C(C=C3C(=C2)NC(=O)C(=O)N3)[N+](=O)[O-]	GBWIZNYOJITVFI-UHFFFAOYSA-N	No	0	273.05	0
5486547	154164-30-4			C11H8ClN5O4	C1=CN(C=N1)C2=C(C=C3C(=C2)NC(=O)C(=O)N3)[N+](=O)[O-].Cl	UMLFDVOHVJPDIZ-UHFFFAOYSA-N	Yes	NA	309.026	0
54280427	3,3,3-trifluoro-2-(fluoromethoxy)propanoic acid			C4H4F4O3	C(OC(C(=O)O)C(F)(F)F)F	RQKQLDVHNRCKHL-UHFFFAOYSA-N	No	1.3	176.01	0
6917983	Perforomist			C42H54N4O13	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O.O	BPXZSHHCUKRDHD-HTLUESNNSA-N	Yes	NA	822.369	0
9899348	SCHEMBL2563486			C14H13N3	C1=CC=C2C(=C1)C=C(N2)C3=C(C=C(C=C3)N)N	ILBKBRBXCXDCFB-UHFFFAOYSA-N	No	2.3	223.111	0
24735	UNII-574Z944WRJ			C16H12Cl4O6	COC1=C(C=CC(=C1C(=O)O)Cl)Cl.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	CGORFGZRAYOMBV-UHFFFAOYSA-N	Yes	NA	441.936	0
41381	ETHALFLURALIN	C18827		C13H14F3N3O4	CCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]	PTFJIKYUEPWBMS-UHFFFAOYSA-N	No	5.1	333.094	0
92629	1-tert-butoxy-2-propanol	C19356		C7H16O2	CC(COC(C)(C)C)O	GQCZPFJGIXHZMB-UHFFFAOYSA-N	No	0.8	132.115	0
7678	Phenylacetone	C15512		C9H10O	CC(=O)CC1=CC=CC=C1	QCCDLTOVEPVEJK-UHFFFAOYSA-N	No	1.4	134.073	0
74852	Bromoacetaldehyde diethyl acetal			C6H13BrO2	CCOC(CBr)OCC	LILXDMFJXYAKMK-UHFFFAOYSA-N	No	1.6	196.01	0
441440	Beta-alanine betaine	C08263		C6H13NO2	C[N+](C)(C)CCC(=O)[O-]	ACZVSMNFVFBOTM-UHFFFAOYSA-N	No	0.4	131.095	0
129717264	cyclohexanecarboxamide dihydrochloride monohydrate			C7H17Cl2NO2	C1CCC(CC1)C(=O)N.O.Cl.Cl	OGNAWDGIEOMLTM-UHFFFAOYSA-N	Yes	NA	217.064	0
95883	(2S,4R)-4-Methylglutamic acid			C6H11NO4	CC(CC(C(=O)O)N)C(=O)O	KRKRAOXTGDJWNI-DMTCNVIQSA-N	No	-2.9	161.069	0
13220	Triacetonamine		HMDB0031179	C9H17NO	CC1(CC(=O)CC(N1)(C)C)C	JWUXJYZVKZKLTJ-UHFFFAOYSA-N	No	0.5	155.131	0
644160	58-86-6			C5H10O5	C(C(C(C(C=O)O)O)O)O	PYMYPHUHKUWMLA-VPENINKCSA-N	No	-2.3	150.053	0
34289	2-(dimethylamino)benzaldehyde			C9H11NO	CN(C)C1=CC=CC=C1C=O	DGPBVJWCIDNDPN-UHFFFAOYSA-N	No	1.5	149.084	0
11457866	(3R)-1-(Pyridin-3-yl)pyrrolidin-3-amine			C9H13N3	C1CN(CC1N)C2=CN=CC=C2	LVGMMVAWLISWJD-MRVPVSSYSA-N	No	0.2	163.111	0
12215443	Quinaldine sulfate			C10H11NO4S	CC1=NC2=CC=CC=C2C=C1.OS(=O)(=O)O	CMBPXXNFXHKRBG-UHFFFAOYSA-N	Yes	NA	241.041	0
6918732	Hydroxyisoleucine	C20802		C6H13NO3	CC(C(C)O)C(C(=O)O)N	OSCCDBFHNMXNME-YUPRTTJUSA-N	No	-2.8	147.09	0
22726198	neurontin gabapentin			C18H34N2O4	C1CCC(CC1)(CC(=O)O)CN.C1CCC(CC1)(CC(=O)O)CN	IIAQWSLBTOBEGV-UHFFFAOYSA-N	Yes	NA	342.252	0
23682197	Sodium tantalate			NaO3Ta	[O-][Ta](=O)=O.[Na+]	VITUBTZOEDGNCK-UHFFFAOYSA-N	Yes	NA	251.923	0
6604876	UNII-POX639L40H			C9H11IN2O	C1CNC1COC2=CC(=CN=C2)I	RKVRGRXOYDTUEY-QMMMGPOBSA-N	No	1.2	289.992	0
5288615	TMI-1			C17H22N2O5S2	CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C	CVZIHNYAZLXRRS-HNNXBMFYSA-N	No	1.6	398.097	0
15513407	124043-51-2			C28H44O3	CC(C)C(C)(C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	ODZFJAXAEXQSKL-GNMODTJUSA-N	No	5.1	428.329	0
16130965	Antagon			C84H121ClN18O17	CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC.CC(=O)O.CC(=O)O	OVBICQMTCPFEBS-HYVLHXRFSA-N	Yes	NA	1688.885	0
67919748	Arthritis Hot			C18H28O4	CC1CCC(C(C1)O)C(C)C.COC(=O)C1=CC=CC=C1O	KNXBGPFSZNTOLE-YMQJAAJZSA-N	Yes	NA	308.199	0
9916632	AVP-923			C38H49N3O3	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	UZBODILCSLUHQR-JLMRSGIVSA-N	Yes	NA	595.377	0
49852370	NOR-tri			C20H35NO16	CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)O)CO)O)CO)OC3C(C(C(C(O3)CO)O)O)O)O	VGVHVNDLCYSGNE-XOGYUZJNSA-N	No	-6.3	545.196	0
49852394	NOR-di			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O	KFEUJDWYNGMDBV-BJDLXMOXSA-N	No	-4.7	383.143	0
44560080	Galalpha1-4Gal			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-OEBXJAKGSA-N	No	-4.7	342.116	0
46926346	hyperforin dicyclohexylammonium salt			C47H75NO4	CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C.C1CCC(CC1)NC2CCCCC2	KJVNMVCMFQAPDM-DNSWOBEMSA-N	Yes	NA	717.57	0
6539359	pyrazolo[1,5-b]pyridazine deriv. 16			C16H12N6	C1=CC=C(C=C1)NC2=NC=CC(=N2)C3=C4C=CC=NN4N=C3	LIYXXFOSHNQSRD-UHFFFAOYSA-N	No	2.5	288.112	0
17903417	15-methylpalmitate			C17H33O2-	CC(C)CCCCCCCCCCCCCC(=O)[O-]	IIUXHTGBZYEGHI-UHFFFAOYSA-M	No	8	269.248	-1
136427772	nitroguanine			C5H4N6O3	C1=NC2=C(N1)C(=O)NC(=N2)N[N+](=O)[O-]	RMIYRRBZOFPGDE-UHFFFAOYSA-N	No	-0.5	196.034	0
74396	GNF-Pf-3500			C23H17N4+	C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC4=CC=CC=C43)C5=CC=CC=C5	YOJRTDXCZANBTO-UHFFFAOYSA-N	No	7.6	349.145	1
53993520	amino leucine			C6H14N2O2	CC(C)CC(C(=O)O)NN	KGMROVDTWHJSIM-YFKPBYRVSA-N	No	-1.9	146.106	0
3077216	BRN 4836366			C27H38F17N2O4P	C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	SIGZHCRJKAFRED-UHFFFAOYSA-N	No	9.6	808.23	0
71315317	Dehydromonacolin K			C24H34O4	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC=CC(=O)O3)C	SPIVMHAGTHFLMO-OCAGQIGWSA-N	No	5.4	386.246	0
11954201	Dihydromonacolin L	C15536		C19H30O3	CC1CCC2C(C1)C=CC(C2CCC3CC(CC(=O)O3)O)C	AGNDLYBQPUJADV-VCWNUMGPSA-N	No	4.3	306.219	0
195046	3alpha-hydroxy-3,5-dihydromonacolin L acid	C20852		C19H32O5	CC1CCC2C(C(C(C=C2C1)O)C)CCC(CC(CC(=O)O)O)O	MRKCPMGQBNMKTA-GBRHIFDWSA-N	No	1.9	340.225	0
24351	Propionylpromazine hydrochloride			C20H25ClN2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.Cl	ZFWVWZODBGTOIL-UHFFFAOYSA-N	Yes	NA	376.138	0
10241442	UNII-XY1C8J4WGF			C9H11FN2O	C1CNC1COC2=C(N=CC=C2)F	GVOOYVOZPRROMP-ZETCQYMHSA-N	No	1	182.086	0
9871882	sc-964			C22H24ClF3N2O6S	C1CC1N2CCC(CC2)(C(=O)NO)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)OC(F)(F)F.Cl	BVIDCXUUODTSPR-UHFFFAOYSA-N	Yes	NA	536.1	0
69687	2',6'-Dihydroxyacetophenone		HMDB0029660	C8H8O3	CC(=O)C1=C(C=CC=C1O)O	YPTJKHVBDCRKNF-UHFFFAOYSA-N	No	1.4	152.047	0
3002190	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-PNUFFHFMSA-N	No	4.2	811.473	0
18739	Myristamine oxide			C16H35NO	CCCCCCCCCCCCCC[N+](C)(C)[O-]	ONHFWHCMZAJCFB-UHFFFAOYSA-N	No	6.4	257.272	0
181441	149589-56-0			C12H5Cl5O	C1=C(C=C(C(=C1Cl)O)Cl)C2=CC(=C(C=C2Cl)Cl)Cl	QUUXIRZLTXYDLY-UHFFFAOYSA-N	No	6.5	341.875	0
47457	64744-50-9			C9H15NO	C1CCC2(CC1)CC(=O)NC2	JAWPQJDOQPSNIQ-UHFFFAOYSA-N	No	1.5	153.115	0
10207241	CHEMBL112725			C27H26ClFO6	CCC1(CCC2=C(O1)C=C(C=C2)OCCCOC3=C(C=C(C=C3)OC4=CC=C(C=C4)F)Cl)C(=O)O	OKUQEVHPQXKPCP-HHHXNRCGSA-N	No	6.9	500.14	0
443293	E3040 sulfate	C11594		C16H17N3O4S2	CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3	LPZDTQCWCMPFND-UHFFFAOYSA-N	No	3.3	379.066	0
11359093	157843-41-9			C12H14ClNO7	CC1C(C(C(C(O1)OC2=C(C=C(C=C2)[N+](=O)[O-])Cl)O)O)O	QURSGHQPKUXLAD-MOBXTKCLSA-N	No	0.7	319.046	0
90133692	SCHEMBL15687706			C13H8O5	C1=CC=C2C(=C1)C3=C(C(=C(C=C3OC2=O)O)O)O	RGGQFQNFDPHPSY-UHFFFAOYSA-N	No	2	244.037	0
20494748	hydroxy-6h-dibenzopyran-6-one			C13H8O3	C1=CC=C2C(=C1)C3=C(C=CC=C3O)OC2=O	MGXLMJCKQLNNET-UHFFFAOYSA-N	No	2.7	212.047	0
3116400	PTU 25			C13H11N3O3S	C1=CC=C(C=C1)NC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])O	ZKFLJXAZHSLWDS-UHFFFAOYSA-N	No	2.6	289.052	0
132450	Silabolin			C22H36O2Si	CC12CCC3C(C1CCC2(C)O[Si](C)(C)C)CCC4=CC(=O)CCC34	QIUQOXIBUBXJBO-ZCPXKWAGSA-N	No	NA	360.248	0
6918406	773092-05-0	D08838		C21H37ClN4O8S	CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C.O.O.O.Cl	NPTDXIXCQCFGKC-UHFFFAOYSA-N	Yes	NA	540.202	0
449170	CHEMBL82235			C34H48N2O7	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(N(C(=O)O3)CC4=CC(=C(C=C4)O)OC)CC(=O)NC)C	XGCZRGJUCNQVCO-XFAJEYMZSA-N	No	5.4	596.346	0
129691752	hydroxyoctanoylcarnitine			C15H29NO5	C[N+](C)(C)CC(CC(=O)[O-])(C(=O)CCCCCCCO)O	WKMWDXXVVPEFJQ-UHFFFAOYSA-N	No	0.8	303.205	0
129691748	hydroxydecanoylcarnitine			C17H33NO5	C[N+](C)(C)CC(CC(=O)[O-])(C(=O)CCCCCCCCCO)O	DNCPOLSIBCKCLC-UHFFFAOYSA-N	No	1.8	331.236	0
192333	Asvatocin			C41H62N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N	GUXCJKRYHLCHKV-UHFFFAOYSA-N	No	-3.3	978.405	0
3075774	KW-2170			C20H25Cl2N5O4	C1=CC(=C2C3=C1C(=NN3C4=C(C=CC(=O)C4=C2O)O)CNCCO)NCCCN.Cl.Cl	FSJDQJHSJAGEJV-UHFFFAOYSA-N	Yes	NA	469.128	0
129696828	pyrazoloacridone			C14H9N3O	C1C=C2C(=CC3=C4C=NN=C4C=CC3=N2)CC1=O	YZUYZKPCYQMFAH-UHFFFAOYSA-N	No	-0.2	235.075	0
22245540	Perylenedione			C20H10O2	C1=CC2=C3C(=C1)C4=CC=CC5=CC(=O)C(=O)C(=C54)C3=CC=C2	IYYMDGDZPDXTGT-UHFFFAOYSA-N	No	2.9	282.068	0
15774862	Canary xanthophyll B			C40H52O2	CC1=C(C(CC(=O)C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(=O)CC2(C)C)C)C)C	WMPSHSIMWMNVCV-DKLMTRRASA-N	No	10.2	564.397	0
123724	BQ-485			C35H44N6O5	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5	ZBJNAHVLKNFOPP-GAGJGVLVSA-N	No	4.5	628.337	0
10746501	cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu)			C32H44N6O7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC(=O)O)CC3=CNC4=CC=CC=C43)CC(C)C	KHRTUHCOJNQEQG-IQMXBARESA-N	No	2.5	624.327	0
21606551	CIMIRACEMOSIDE A			C37H56O11	CC1C2C(CC3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C)OC8(C1OC(C8O)(C)C)O	IHMRHYCBRKQAFU-CCPRSJHGSA-N	No	2.2	676.382	0
3716002	2-Mercaptopyrazine			C4H4N2S	C1=CN=CC(=S)N1	HKAVADYDPYUPRD-UHFFFAOYSA-N	No	-0.9	112.01	0
216283	Ammijin			C20H24O9	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O	HXCGUCZXPFBNRD-NEDVQNLSSA-N	No	0.3	408.142	0
115111	Way 100135			C24H33N3O2	CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3	UMTDAKAAYOXIKU-UHFFFAOYSA-N	No	3.8	395.257	0
6439244	Trichostatic acid			C17H21NO3	CC(C=C(C)C=CC(=O)O)C(=O)C1=CC=C(C=C1)N(C)C	VKEITMNFEJHFCX-WKWSCTOISA-N	No	3.5	287.152	0
101039070	CMT-8			C20H19NO7	CC1C2CC3CC(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N	IMCPFFJFMGFMET-SVABFXRWSA-N	No	1.3	385.116	0
11358077	alpha-Dihydroartemisinin			C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-KDTBHNEXSA-N	No	2.5	284.162	0
17083	11-AMINOUNDECANOIC ACID	C19325		C11H23NO2	C(CCCCCN)CCCCC(=O)O	GUOSQNAUYHMCRU-UHFFFAOYSA-N	No	-1	201.173	0
11219149	4'-thiouridine			C9H12N2O5S	C1=CN(C(=O)NC1=O)C2C(C(C(S2)CO)O)O	MUSPKJVFRAYWAR-XVFCMESISA-N	No	-1.2	260.047	0
159664	2-Oxohexanoic acid	C00902	HMDB0001864	C6H10O3	CCCCC(=O)C(=O)O	XNIHZNNZJHYHLC-UHFFFAOYSA-N	No	1	130.063	0
159508	Cdri 85-287			C28H29NO2	C1CCN(CC1)CCOC2=CC=C(C=C2)C3C(=CC4=CC=CC=C4O3)C5=CC=CC=C5	DBHGMZQRJDUFGS-UHFFFAOYSA-N	No	6	411.22	0
185295	UNII-P30K57LQLK			C20H25N3O3	CC1(C=C(C(N1)(C)C)C(=O)NCCCN2C(=O)C3=CC=CC=C3C2=O)C	QBEQMOQXAHTSRR-UHFFFAOYSA-N	No	1.2	355.19	0
5289162	CHEMBL1204498			C18H11Cl2N3O4	C1=CN=C(N=C1)OC2=CC(=C(C=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl)C(=O)O	VNDRRWBKNSHALL-UHFFFAOYSA-N	No	4.2	403.013	0
15234236	gamma-Glu-5-HT			C15H19N3O4	C1=CC2=C(C=C1O)C(=CN2)CCNC(=O)CCC(C(=O)O)N	NVJULRLNKPOPJA-LBPRGKRZSA-N	No	-2.8	305.138	0
17948	Serotonin sulfate			C10H14N2O5S	C1=CC2=C(C=C1O)C(=CN2)CC[NH3+].OS(=O)(=O)[O-]	BYNFKPVCVMZGOI-UHFFFAOYSA-N	Yes	NA	274.062	0
3286789	Leucopelargonidin			C15H14O6	C1=CC(=CC=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O	FSVMLWOLZHGCQX-UHFFFAOYSA-N	No	0.7	290.079	0
3768902	4-(4-benzylphenyl)-1,3-thiazol-2-amine			C16H14N2S	C1=CC=C(C=C1)CC2=CC=C(C=C2)C3=CSC(=N3)N	XYDVHKCVOMGRSY-UHFFFAOYSA-N	No	4.2	266.088	0
8144	1-OCTANETHIOL			C8H18S	CCCCCCCCS	KZCOBXFFBQJQHH-UHFFFAOYSA-N	No	4.4	146.113	0
92132	5beta-Cholestan-3-one	C03091	HMDB0011182	C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	PESKGJQREUXSRR-JDIFZLMISA-N	No	8.9	386.355	0
1749978	RPI-1			C17H15NO4	COC1=C(C=C2C(=C1)C(=CC3=CC=C(C=C3)O)C(=O)N2)OC	JGSMCYNBVCGIHC-QPEQYQDCSA-N	No	2.5	297.1	0
67750	Ethyl N-dimethylphosphoramidofluoridate			C4H11FNO2P	CCOP(=O)(N(C)C)F	JYXIMOLVBWANAH-UHFFFAOYSA-N	No	0.6	155.051	0
23496530	dioxane-ethanol			C6H12O3	C1COC(CO1)CCO	UIJPWDSKPZLJAN-UHFFFAOYSA-N	No	-0.6	132.079	0
88093945	3h-calcitriol			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-OJWFVWBQSA-N	No	5.1	416.329	0
6918773	Phanoside			C47H78O17	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C7(CC(OC7O)C=C(C)C)O)C)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O	QPVFDQPDNPJKSV-WBQLDLOFSA-N	No	2.6	914.524	0
67106407	4-chloro-3-nitrobenzyl acetate			C9H8ClNO4	CC(=O)OCC1=CC(=C(C=C1)Cl)[N+](=O)[O-]	FIAYEXPOVMNJJA-UHFFFAOYSA-N	No	2.1	229.014	0
71587612	UNII-513P3772TA			C71H110N28O13	CC(C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CN=CN2)C(=O)NCC(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CN=CN5)C(=O)N)N	UIBPZXXSPHGPDS-UXLZJAPBSA-N	No	-4.8	1562.881	0
135413543	UNII-N99027V28J	D08886		C26H25N8NaO11S2	CC1=C(OC(=O)O1)COC(=O)N2CCC(C2)N3CCC(=CC4=C(N5C(C(C5=O)NC(=O)C(=NO)C6=NSC(=N6)N)SC4)C(=O)[O-])C3=O.[Na+]	MFAWUGGPPMTWPU-LCJFHXTKSA-M	Yes	NA	712.098	0
10034574	But-3-yn-1-amine			C4H7N	C#CCCN	XSBPYGDBXQXSCU-UHFFFAOYSA-N	No	-0.1	69.058	0
143035	1,2-Butadienal			C4H4O	C=C=CC=O	OYBQILSQCOWJHL-UHFFFAOYSA-N	No	-0.1	68.026	0
142966	But-3-ynal	C06145	HMDB0006853	C4H4O	C#CCC=O	OGQNOIVDVXRWRE-UHFFFAOYSA-N	No	-0.1	68.026	0
10329243	Buta-2,3-dien-1-amine			C4H7N	C=C=CCN	JCWPPNJQFKFPKA-UHFFFAOYSA-N	No	-0.5	69.058	0
75049	3-Hydroxypropanal	C00969	HMDB0003453	C3H6O2	C(CO)C=O	AKXKFZDCRYJKTF-UHFFFAOYSA-N	No	-1	74.037	0
16131991	Retrocyclin-2			C78H137N33O18S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCNC(=N)N)NC(=O)C(NC(=O)C3CSSCC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)N3)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)CCCNC(=N)N)CCCNC(=N)N)C(C)CC)C(C)CC)NC(=O)C(NC2=O)CCCNC(=N)N)C(C)CC	XCKDTDGGBZCSLN-JJQHHYBISA-N	No	-5.4	2015.914	0
644308	dodecylphosphocholine			C17H38NO4P	CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C	QBHFVMDLPTZDOI-UHFFFAOYSA-N	No	4.5	351.254	0
66915712	UNII-UNA6OE48DO			C30H40ClNO3	CCN(CC)CCOC1=CC=C(C=C1)C2CC3(C(CCC3O)C4C2C5=C(CC4)C(=C(C=C5)O)Cl)C	JNKQAHJZAUFSLB-BAWYVGMJSA-N	No	6.5	497.27	0
53630237	Pyrazolopyrimidinone			C5H2N4O	C1=C2C(=NC=N1)C(=O)N=N2	DOTPSQVYOBAWPQ-UHFFFAOYSA-N	No	0.3	134.023	0
5370648	Indoleacrylic glycine		HMDB0006005	C13H12N2O3	C1=CC=C2C(=C1)C(=CN2)C=CC(=O)NCC(=O)O	DUIFVCFSAWHIOD-AATRIKPKSA-N	No	1.3	244.085	0
6914579	N-OCTANOYL-L-HOMOSERINE LACTONE	C21199		C12H21NO3	CCCCCCCC(=O)NC1CCOC1=O	JKEJEOJPJVRHMQ-JTQLQIEISA-N	No	2.6	227.152	0
129673391	cholesterol iodide			C27H45IO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)O)I)C)C	VUEXUWONBRCSTJ-MXBMYKODSA-N	No	9.2	512.252	0
9920426	1798-60-3			C9H10O2	CC(=O)C(C1=CC=CC=C1)O	ZBFFNPODXBJBPW-VIFPVBQESA-N	No	1	150.068	0
3326923	2-[4-(2-methylpropyl)phenyl]propanoate			C13H17O2-	CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-]	HEFNNWSXXWATRW-UHFFFAOYSA-M	No	4.1	205.123	-1
595027	54107-70-9			C4H4ClN3O2	C1(=C(NC(=O)NC1=O)N)Cl	SPEJHKMQDKKCTG-UHFFFAOYSA-N	No	-0.6	160.999	0
16199213	provena			C144H212N32O24	CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(C)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(C)C(=O)NC(CC7=CC=CC=C7)C(=O)O)NC(=O)C(CC8=CC=CC=C8)N	WVRNJUBRGDUHNI-CPOCOYSOSA-N	No	2	2774.639	0
129849872	selenomethionine selenoxide hydrate			C5H13NO4Se	C[Se](=O)CCC(C(=O)O)N.O	TZLINIBJORMJKB-NFCCBBSLSA-N	Yes	NA	231.001	0
72430	MDL 28170			C22H26N2O4	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2	NGBKFLTYGSREKK-PMACEKPBSA-N	No	2.7	382.189	0
91370	Isocohumulone			C20H28O5	CC(C)C(=O)C1=C(C(C(C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O	KKXFYHZSOIALRM-UHFFFAOYSA-N	No	3.6	348.194	0
10445309	Pseudodeflectusin			C15H16O4	CC1CC2=C(C(O1)O)C3=C(C=C2)C(=O)C(=C(C)C)O3	LSQCSEQTJDZMSO-UHFFFAOYSA-N	No	2.5	260.105	0
4691729	1,4-Benzenedithiol			C6H6S2	C1=CC(=CC=C1S)S	WYLQRHZSKIDFEP-UHFFFAOYSA-N	No	2.1	141.991	0
68763789	stigmast-4-en-3-ol			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C)C(C)C	BBTIMXAYZRWPNG-BWRKXDIJSA-N	No	9.4	414.386	0
5484202	Stigmast-4-en-3-one			C29H48O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C	RUVUHIUYGJBLGI-XJZKHKOHSA-N	No	9.3	412.371	0
89668069	Coumarin 10			C16H19NO2	CC1CC(=O)OC2=C1C=C3CCCN4C3=C2CCC4	ZXGMMHMAGOAFGQ-UHFFFAOYSA-N	No	2.9	257.142	0
70876165	Hydrofluorothiazide			C7H8FN3O4S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)F	QBFRPGRSZWPABV-UHFFFAOYSA-N	No	-0.5	280.994	0
129724882	dilinoleoyl-oleoyl-glycerol			C57H100O6	CCCCCCCCC=CCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCC=CCC=CCCCCC)(C(=O)CCCCCCCC=CCC=CCCCCC)O)O)O	APPVUVFUSZRZMK-MVRVGECWSA-N	No	18.6	880.752	0
129726974	linoleoyl-dioleoyl-glycerol			C57H102O6	CCCCCCCCC=CCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCC=CCCCCC)O)O)O	LQUACRUDDIEDKL-ISFALQJMSA-N	No	19.3	882.768	0
22846027	KAEMPFEROL-3-GLUCURONIDE			C21H18O12	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	FNTJVYCFNVUBOL-MBIBTLSJSA-N	No	1	462.08	0
125198	S-Propylcysteine		HMDB0034324	C6H13NO2S	CCCSCC(C(=O)O)N	WAAGBMYUYFBZIW-UHFFFAOYSA-N	No	-1.8	163.067	0
9548722	atisane			C20H34	CC1CC23CCC1CC2C4(CCCC(C4CC3)(C)C)C	UCOPQLQDVYQSTF-UQZPWQSVSA-N	No	7.7	274.266	0
3408	4-Androsten-4-ol-3,17-dione			C19H26O3	CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O	OSVMTWJCGUFAOD-UHFFFAOYSA-N	No	2.6	302.188	0
5282215	Zanapezil fumarate	"C13424;D09835"		C29H36N2O5	C1CCNC2=C(C1)C=CC(=C2)C(=O)CCC3CCN(CC3)CC4=CC=CC=C4.C(=CC(=O)O)C(=O)O	CWEHWZPCDBRUNO-WLHGVMLRSA-N	Yes	NA	492.262	0
6912016	Inarigivir			C20H26N7O10PS	COC1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OCC3C(CC(O3)N4C=NC5=C4N=CN=C5N)O	LYMICVBGNUEHGE-FUQPUAIBSA-N	No	-1.8	587.12	0
2726541	Maybridge4_003164			C19H15Cl2N3O4	COC(=O)C1=C(ON=C1C2=C(C=CC=C2Cl)Cl)NC(=O)NCC3=CC=CC=C3	NIYRBPYJGBBHQC-UHFFFAOYSA-N	No	4.5	419.044	0
9941957	137525-51-0			C62H98N16O22	CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCC(=O)O)NC(=O)CN	HEEWEZGQMLZMFE-RKGINYAYSA-N	No	-9	1418.704	0
13225425	89367-41-9			C7H14N2	CC1(C(N=CN1)(C)C)C	GNCJRTJOPHONBZ-UHFFFAOYSA-N	No	0.4	126.116	0
110807	2,3-Dimercaptopropionic acid			C3H6O2S2	C(C(C(=O)O)S)S	AIVVKKOTAISCNQ-UHFFFAOYSA-N	No	0.4	137.981	0
12000132	Selenazolidine-4-carboxylic acid			C4H7NO2Se	C1C(NC[Se]1)C(=O)O	YHGJNWDLRQSNAC-VKHMYHEASA-N	No	NA	180.964	0
3080898	Selenaproline			C4H7NO2Se	C1C(NC[Se]1)C(=O)O	YHGJNWDLRQSNAC-UHFFFAOYSA-N	No	NA	180.964	0
23166584	Selenazolidine			C3H7NSe	C1C[Se]CN1	IPVORJLWOBDFGD-UHFFFAOYSA-N	No	NA	136.974	0
6918179	EF-4040			C12H14N2O3S2	CCCCOC(=O)CS(=O)C1=NC2=C(S1)N=CC=C2	BUXNKFNNJJTLOS-UHFFFAOYSA-N	No	2.4	298.045	0
6918265	TT-232			C45H58N10O9S2	CC(C(C(=O)N)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)O	SNAJPQVDGYDQSW-DYCFWDQMSA-N	No	0.5	946.383	0
9894651	W-204195			C25H22Cl2O10S	C1=CC=C(C(=C1)C(=C2C=CC(=O)C(=C2)Cl)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)Cl)S(=O)(=O)O	YOUWVNCQJOMMEU-AETRGLENSA-N	No	2.6	584.031	0
5363074	Satratoxin H			C29H36O9	CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4O)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O	MUACSCLQRGEGOE-LNEJFDLYSA-N	No	1.3	528.236	0
233493	2-Nitroestradiol	C15007		C18H23NO4	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O	GWIXIEVQSOLTQI-XSSYPUMDSA-N	No	4.4	317.163	0
233494	4-Nitroestradiol	C14988		C18H23NO4	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4[N+](=O)[O-])O	OMZSNIQSXZEIKB-ZHIYBZGJSA-N	No	4.4	317.163	0
13828231	Astrakanit			MgNa2O8S2	[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Na+].[Na+].[Mg+2]	IGHUUGTUSYJGGH-UHFFFAOYSA-J	Yes	NA	261.868	0
9825149	NVP-ADW742			C28H31N5O	C1CCN(C1)CC2CC(C2)N3C=C(C4=C3N=CN=C4N)C5=CC(=CC=C5)OCC6=CC=CC=C6	LSFLAQVDISHMNB-UHFFFAOYSA-N	No	4.6	453.253	0
9908833	DRF 2519			C20H18N2O5S	C1N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)NC(=O)S4	RFMNEXVCPAPDRA-UHFFFAOYSA-N	No	3	398.094	0
468715	CHEMBL67023			C17H16N2O2	CC1=C2C(=CC=C1)N=C(OC2=O)NC(C)C3=CC=CC=C3	CIKYYIMTVLHWRC-LBPRGKRZSA-N	No	3.4	280.121	0
91041593	monohydroxytetramethoxyflavone			C19H18O7	COC1=C(C(=C(C2=C1C(=O)C(=C(O2)C3=CC=CC=C3)OC)O)OC)OC	UPHVLMVJLBLXON-UHFFFAOYSA-N	No	2.9	358.105	0
63050	6-Hydroxydexamethasone			C22H29FO6	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)O	RVBSTEHLLHXILB-QODHSQIYSA-N	No	0.9	408.195	0
52921612	Nepsilon-Hcy-Lys			C10H21N3O3S	C(CCNC(=O)C(CCS)N)CC(C(=O)O)N	YPBBRHGQGCWAOR-YUMQZZPRSA-N	No	-3.2	263.13	0
127462	3',4'-Dihydroxyetoposide			C28H30O13	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)O)O)O	CYOJPLOJEPTJMM-FMEAWWTOSA-N	No	0.3	574.169	0
4063	Betapar			C22H28O5	CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2(C1(C(=O)CO)O)C)C	PIDANAQULIKBQS-UHFFFAOYSA-N	No	1.9	372.194	0
54681539	7-Hydroxyphenprocoumon			C18H16O4	CCC(C1=CC=CC=C1)C2=C(C3=C(C=C(C=C3)O)OC2=O)O	HBAPGROFUGJSGR-UHFFFAOYSA-N	No	3.3	296.105	0
60790	Toborinone	D01198		C21H24N2O5	COC1=C(C=C(C=C1)CNCC(COC2=CC3=C(C=C2)NC(=O)C=C3)O)OC	BYKYPZBCMBEEGU-UHFFFAOYSA-N	No	1.7	384.169	0
129674165	sodium salicylate sodium caprate			C17H24Na2O5	CCCCCCCCCC(=O)[O-].C1=CC=C(C(=C1)C(=O)O)[O-].[Na+].[Na+]	ZETKSRAWIATJAV-UHFFFAOYSA-L	Yes	NA	354.142	0
101941431	VAD-fmk			C13H22FN3O5	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CF)N	FKLQICOXLICEQS-LAEOZQHASA-N	No	-2.9	319.154	0
485475	Thiocoraline	C15727		C48H56N10O12S6	CN1C2CSSCC(C(=O)N(C(C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CSC)C)N(C(=O)CNC(=O)C(CSC(=O)C(N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C	UPGGKUQISSWRJJ-UHFFFAOYSA-N	No	3.2	1156.24	0
9855014	thiocoraline A			C48H56N10O12S6	CN1C2CSSCC(C(=O)N(C(C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CSC)C)N(C(=O)CNC(=O)C(CSC(=O)C(N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C	UPGGKUQISSWRJJ-ZRBWWFCKSA-N	No	3.2	1156.24	0
40482	52663-75-9			C12H2Cl8	C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl	HJBYDWKNARZTMJ-UHFFFAOYSA-N	No	8.2	429.761	0
71306	Vapreotide	D06281		C57H70N12O9S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N	SWXOGPJRIDTIRL-UHFFFAOYSA-N	No	3.6	1130.483	0
22481189	choline methacrylate			C9H19NO3	CC(=C)C(=O)[O-].C[N+](C)(C)CCO	GYXOHPLRXDQGBP-UHFFFAOYSA-M	Yes	NA	189.136	0
11553369	Ipratropium Bromide'			C20H30BrNO3	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]	LHLMOSXCXGLMMN-AUFQYUNVSA-M	Yes	NA	411.141	0
188384	Kaikasaponin III			C48H78O17	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	ISTWCKNDZOSMPU-UHFFFAOYSA-N	No	3.6	926.524	0
1984	acetaminosalol			C15H13NO4	CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O	TWIIVLKQFJBFPW-UHFFFAOYSA-N	No	2.6	271.084	0
161477	2-Propenoic acid, 2-methyl-, polymer with 2-propenamide			C7H11NO3	CC(=C)C(=O)O.C=CC(=O)N	YPEMKASELPCGPB-UHFFFAOYSA-N	Yes	NA	157.074	0
101123241	NCX-1015			C29H34NO9+	CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4=CC=C(C=C4)CO[N+](=O)O)O)CCC5=CC(=O)C=CC35C)O	HSVTZTOFRYKVEA-KGWLDMEJSA-N	No	3.7	540.223	1
129730427	nitro-prednisolone			C21H27NO7	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=C(C34C)[N+](=O)[O-])O	SRWYCDBOOSCYHU-JWMJEUPZSA-N	No	1.2	405.179	0
219119	Hexadiline			C19H33N	C1CCC(CC1)C(=CC2CCCCN2)C3CCCCC3	IVOHRXZUGYYJIZ-UHFFFAOYSA-N	No	6.5	275.261	0
9927200	Ipravacaine			C18H26N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2CC3CC3	DNUYDQISHIJMLD-UHFFFAOYSA-N	No	2.8	286.205	0
357321	Naphtho(2,3-c)(1,2,5)selenadiazole			C10H6N2Se	C1=CC2=CC3=N[Se]N=C3C=C2C=C1	NGFDKIDHNOEGFK-UHFFFAOYSA-N	No	NA	233.97	0
135494369	DMPPO			C17H21N5O4S	CCCOC1=C(C=C(C=C1)NS(=O)(=O)C)C2=NC3=C(C(=NN3C)C)C(=O)N2	CRFFZGAVKNNBKJ-UHFFFAOYSA-N	No	1.2	391.131	0
153709	Protecton			C15H27NO9S3	CC1=CC=C(C=C1)S(=O)(=O)[O-].CS(=O)(=O)OCCC[NH2+]CCCOS(=O)(=O)C	XQGSVNHIIVBMPX-UHFFFAOYSA-N	Yes	NA	461.085	0
111220	Bauerenol			C30H50O	CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)C	TZVDWGXUGGUMCE-JVHXOXOBSA-N	No	9	426.386	0
6712731	(5a)-4,5-Epoxy-17-methylmorphinan-3,6,14-triol			C17H21NO4	CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O	AABLHGPVOULICI-ZOFKVTQNSA-N	No	-1.1	303.147	0
9830010	UNII-F387KG9ITH			C31H36N4O8	CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)NCC(=O)N(CCC(=O)O)CC3=CC(=C(C=C3)OC)OC)OC	WZFRNNCNGXELDE-UHFFFAOYSA-N	No	2.5	592.253	0
54380055	IVL984			C31H34N4O8	CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)NC3=CC=C(C=C3)C(CC(=O)O)NC(=O)CCCC(=O)O)OC	UZGSBQOGNGIHDO-RUZDIDTESA-N	No	2	590.238	0
9809368	UNII-RNM7WQO98Y			C35H41N5O6	CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CN3C(=O)N(C(=O)C3(C)C)C(CC(C)C)C(=O)NC(CC(=O)O)C4=CC=CC=C4	OPZVCXYTOHAOHN-VMPREFPWSA-N	No	4.4	627.306	0
68776241	SCHEMBL3761170			C13H17ClO2	CCC1CCCCC1C2=CC=C(OC2=O)Cl	WHAYJISITPPDDK-UHFFFAOYSA-N	No	5	240.092	0
81689736	UNII-R228S06SOH			C22H30ClN7O3	CCCOC1=NC(=CC(=C1)NC(=O)NN(CCO)C2=NC3=C(C(=NN3C)C)C(=C2)C(C)C)Cl	GOQBSVFOBGVWTA-UHFFFAOYSA-N	No	4.1	475.21	0
90752661	benzoic acid 2-(acetyloxy)-3-[(nitrooxy)methyl]phenyl ester			C16H13NO7	CC(=O)OC1=C(C=CC=C1OC(=O)C2=CC=CC=C2)CO[N+](=O)[O-]	LQGDSTMEWBGZPH-UHFFFAOYSA-N	No	3.2	331.069	0
219022	Topixantrone	D06190		C21H26N6O2	CN(C)CCNC1=C2C3=C(C=C1)N(N=C3C4=C(C2=O)C=CN=C4)CCNCCO	ZHAKYGFJVGCOAE-UHFFFAOYSA-N	No	1.1	394.212	0
87489584	aza-anthrapyrazole			C14H9N3	C1=CC=C2C=C3C(=CC2=C1)C=CC4=NNN=C43	MDNREWZRMPTNNM-UHFFFAOYSA-N	No	3.3	219.08	0
6917933	Evernimicin			C70H97Cl2NO38	CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(C(C4(O3)C)O)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(CO9)OC(=O)C2=C(C=C(C=C2C)O)O)OCO1)O)COC)O)C)C)OC1CC(C(C(O1)C)OC)(C)[N+](=O)[O-])OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C	UPADRKHAIMTUCC-OWALTSPQSA-N	No	1.5	1629.507	0
129630767	av430a			C53H71Cl3N2O14	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)C(=CC(=O)OCCC[N+]4(CCC5C=C(C(=CC5C4C6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C)Cl.[Cl-].[Cl-]	XXCCMARUEREOMH-GONATQIMSA-L	Yes	NA	1064.397	0
7468	4'-Aminoacetophenone			C8H9NO	CC(=O)C1=CC=C(C=C1)N	GPRYKVSEZCQIHD-UHFFFAOYSA-N	No	0.8	135.068	0
9938501	Tyr-Gly-Gly-Trp-Leu			C30H38N6O7	CC(C)CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	RLDBWDFQAZNDLP-HVCNVCAESA-N	No	-0.7	594.28	0
131769782	Gluten exorphin B4		HMDB0059794	C24H27N5O9	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NOC(=O)CNOC(=O)CNOC(=O)C(CC3=CC=C(C=C3)O)N	WHGKXKRERBUEES-ICSRJNTNSA-N	No	-1.4	529.181	0
6918310	MX-68			C22H24N8O5S	C1CSC2=C(N1CC3=CN=C4C(=N3)C(=NC(=N4)N)N)C=CC(=C2)C(=O)NC(CCCC(=O)O)C(=O)O	WEEYASWRWODDTJ-ZDUSSCGKSA-N	No	0.2	512.159	0
3199	ecteinascidin 743			C39H43N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	PKVRCIRHQMSYJX-UHFFFAOYSA-N	No	3.4	761.262	0
101733937	TZS-8478			C14H9N3O4S	C1=CC(=CC=C1C2=C(C=C(C=C2)C#N)C#N)OS(=O)(=O)ON	QBYVHCWJGFQCNT-UHFFFAOYSA-N	No	1.8	315.031	0
10430788	DAA-1106			C23H22FNO4	CC(=O)N(CC1=C(C=CC(=C1)OC)OC)C2=C(C=CC(=C2)F)OC3=CC=CC=C3	DCRZYADKQRHHSF-UHFFFAOYSA-N	No	4.3	395.153	0
53627577	2-fluoroethyl			C2H4F	[CH2]CF	VHPYNVZYZFYVII-UHFFFAOYSA-N	No	0.9	47.03	0
3717105	ethanesulfonate			C2H5O3S-	CCS(=O)(=O)[O-]	CCIVGXIOQKPBKL-UHFFFAOYSA-M	No	-0.6	108.996	-1
6603782	CB 34			C21H22Cl3N3O	CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(C=C2Cl)Cl)C3=CC=C(C=C3)Cl	QYVWBXJKZUCSNI-UHFFFAOYSA-N	No	6.5	437.083	0
129660571	phenyl-agarose			C30H42O19	C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C5C(C(O4)CO5)OC6(C(C(C(C(O6)CO)O)O)O)C7=CC=CC=C7)O)O	WRFNOUJDZWCQPD-ZTJSDNKISA-N	No	-5.2	706.232	0
6439204	Vra-glcnac			C21H27N3O10S2	CC(=O)NC1C(C(C(OC1OC2=C(C=C(C=C2)C=C3C(=O)N(C(=S)S3)CC(=O)[O-])OC)CO)O)O.[NH4+]	CEKMVWASOJLIAG-IYMWRXDZSA-N	Yes	NA	545.114	0
446962	1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine			C42H81NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	JLPULHDHAOZNQI-ZTIMHPMXSA-O	No	13	758.57	1
683940	13906-09-7			C8H6N2OS	C1=CC=C2C(=C1)C(=O)NC(=S)N2	PUPFOFVEHDNUJU-UHFFFAOYSA-N	No	1.4	178.02	0
11460732	UNII-0S0VAM5F47			C17H22N4O	CC1(CC(=CC(N1)(C)C)C2=NC3=C(C=CC=C3N2)C(=O)N)C	ZKFWXZUJCFLPSP-UHFFFAOYSA-N	No	1.4	298.179	0
99305	5-Vinyluracil			C6H6N2O2	C=CC1=CNC(=O)NC1=O	ZRYZBEQILKESAW-UHFFFAOYSA-N	No	-0.2	138.043	0
54437788	5'-deoxy-5-vinylcytidine			C11H15N3O4	CC1C(C(C(O1)N2C=C(C(=NC2=O)N)C=C)O)O	WLXYZJRKLHXRBP-VPCXQMTMSA-N	No	-1.1	253.106	0
9831761	Hydrochlorothiazide mixture with Irbesartan			C32H36ClN9O5S2	CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	NZPSYYOURGWZCM-UHFFFAOYSA-N	Yes	NA	725.197	0
129734842	valeryl 4-hydroxy valsartan			C29H37N5O5	CCCCC(=O)C(C(C)CO)(C(=O)O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(=O)CCCC	JXPAKNRYZWHNII-PRTIIRGTSA-N	No	4.3	535.279	0
9953093	SCHEMBL26427			C16H12F5N3O2S	C1C(N(N=C1C(F)(F)F)C2=CC=C(C=C2)S(=O)(=O)N)C3=C(C=C(C=C3)F)F	ZZMJXWXXMAAPLI-UHFFFAOYSA-N	No	3.2	405.057	0
10476659	CILINAPHTHALIDE B			C23H22O7	COC1=C(C=C(C=C1)C2=C3C(=C(C4=CC(=C(C=C42)OC)OC)OC)COC3=O)OC	GQAJQAMRZKZXNJ-UHFFFAOYSA-N	No	4.1	410.137	0
5462442	huperzine b	C09866		C16H20N2O	CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4	YYWGABLTRMRUIT-HWWQOWPSSA-N	No	0.6	256.158	0
4628125	s-thiocysteine			C3H7NO2S2	C(C(C(=O)O)N)SS	XBKONSCREBSMCS-UHFFFAOYSA-N	No	-2.6	152.992	0
15238643	DICARBONATE			C2O5-2	C(=O)([O-])OC(=O)[O-]	ZFTFAPZRGNKQPU-UHFFFAOYSA-L	No	1.3	103.975	-2
136165	1,2-Diazabicyclo[2.2.2]octane			C6H12N2	C1CN2CCC1CN2	QVCUKHQDEZNNOC-UHFFFAOYSA-N	No	0.5	112.1	0
19375496	2,8-diazaspiro[4.5]decane			C8H16N2	C1CNCCC12CCNC2	WYZZNMWIWHRXRM-UHFFFAOYSA-N	No	0.1	140.131	0
9848149	[8-(3,3-Diphenyl-propyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-acetic Acid			C30H33N3O3	C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CC(=O)O)CCC(C4=CC=CC=C4)C5=CC=CC=C5	BNMJRKJLCRSUJA-UHFFFAOYSA-N	No	2.9	483.252	0
54706833	562043-82-7			C12H18O11	C(C1C(C(C(C(O1)OC2=C(C(OC2=O)C(CO)O)O)O)O)O)O	MLSJBGYKDYSOAE-DNYNHWTLSA-N	No	-3.1	338.085	0
9950773	7-Methylrosmanol		HMDB0035813	C21H28O5	CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)OC)O)O	XNPVHIQPSAZTLC-UHFFFAOYSA-N	No	3.9	360.194	0
57260798	lysine phosphoester			C6H15N2O5P	C(CCN)CC(C(=O)OP(=O)(O)O)N	UGPVGRMTKQLUNS-YFKPBYRVSA-N	No	-4.5	226.072	0
91810642	UNII-XU41U6M33O			C12H4Br6O	C1=CC(=C(C(=C1OC2=C(C=C(C=C2Br)Br)Br)Br)Br)Br	FLRODCDHJZNIGA-UHFFFAOYSA-N	No	7.6	643.53	0
12110099	UNII-5HLW0A5E2Y			C12H3Br7O	C1=CC(=C(C=C1OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br	OUEYHQIMJGHOQN-UHFFFAOYSA-N	No	8.3	721.441	0
3080546	298-25-9			C21H32O4	CC12CCC(=O)CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O	CTTOFMJLOGMZRN-DYWNTJRHSA-N	No	2.4	348.23	0
447256	54164-07-7			C9H18N2O	CC(C)C(C(=O)N1CCCC1)N	IHBAVXVTGLANPI-QMMMGPOBSA-N	No	0.7	170.142	0
56925685	211364-69-1			C14H22N5O7P	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)O	XLYSRKLPLHUWCJ-SNVBAGLBSA-N	No	-0.1	403.126	0
90472303	3369-52-6			C9H6Cl6O	C1C2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	CKPWHXBGVRURFU-DDYGQXQVSA-N	No	4	341.852	0
90472396	Endosulfan-lacton			C9H4Cl6O2	C1C2C(C(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	GIUKJJMBQBRFTN-MIXWHRODSA-N	No	2.9	355.831	0
9827497	ABT-518			C21H22F3NO8S	CC1(OCC(O1)C(CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F)N(C=O)O)C	IVPPTWCRAFCOFJ-RTBURBONSA-N	No	3.2	505.102	0
9819918	CHEMBL563443			C20H32N2O	CCCCCN1CCC2=C1C(=C(C=C2C)C)NC(=O)C(C)(C)C	HYEIHNVWTVQZFH-UHFFFAOYSA-N	No	5.2	316.251	0
5319333	Emodin 1-O-beta-D-glucoside			C21H20O10	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O	ZXXFEBMBNPRRSI-JNHRPPPUSA-N	No	0.9	432.106	0
42994	Lindleyin			C23H26O11	CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O	BJYRNIFAMMOVGW-OXUVVOBNSA-N	No	0.3	478.148	0
23643241	6-Hydroxymusizin			C13H12O4	CC1=C(C(=C2C(=C1)C=C(C=C2O)O)O)C(=O)C	MUWYBCVOKHQYED-UHFFFAOYSA-N	No	2.7	232.074	0
13159	3-ETHYL-2-PENTENE			C7H14	CCC(=CC)CC	XMYFZAWUNVHVGI-UHFFFAOYSA-N	No	3.2	98.11	0
16132321	Crotoxin A			C168H240N48O57S7	CC(C)CC(C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5C(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(CS)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(CS)NC(=O)CNC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)N	IUTQFMDHTKHSCD-OQCKDZAGSA-N	No	-20.3	4066.544	0
16132312	Crotoxin B			C149H233N41O60S6	CCC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CS)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CS)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C3CCC(=O)N3	KRVXOUFVOPNQAZ-JLBFQTDKSA-N	No	-18.2	3749.48	0
11082558	amidino-TAPA			C28H39N9O6	C1=CC=C(C=C1)CC(C(=O)NCCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)N=C(N)N	MXGJDILSMMVXLA-FSSWDIPSSA-N	No	-0.8	597.302	0
3854666	sb 225002			C13H10BrN3O4	C1=CC=C(C(=C1)NC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])O)Br	MQBZVUNNWUIPMK-UHFFFAOYSA-N	No	2.6	350.985	0
216341	1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-(methylphenylamino)propyl)-			C17H21N5O2	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN(C)C3=CC=CC=C3	KKHFRAFPESRGGD-UHFFFAOYSA-N	No	1.7	327.17	0
6829	2-Nitrobiphenyl			C12H9NO2	C1=CC=C(C=C1)C2=CC=CC=C2[N+](=O)[O-]	YOJKKXRJMXIKSR-UHFFFAOYSA-N	No	3.7	199.063	0
3032910	Dihydrohelenalin			C15H20O4	CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)O	ICKWITMQEROMDG-MIYBGKPYSA-N	No	0.5	264.136	0
6376436	Bixin		HMDB0035074	C25H30O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O	RAFGELQLHMBRHD-IFNPSABLSA-N	No	7.5	394.214	0
123622	Imiprothrin	D01889		C17H22N2O4	CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)CN(C2=O)CC#C)C	VPRAQYXPZIFIOH-UHFFFAOYSA-N	No	2.1	318.158	0
213049	UNII-82V2M8K24R			C21H21F2N3O7	C1CN(CC=C1C2=C(C=C(C=C2F)N3CC(OC3=O)COC4=NOC=C4)F)C(=O)C(CO)O	HBUJYEUPIIJJOS-PBHICJAKSA-N	No	0.5	465.135	0
42138	1,2,3,7,8-PENTACHLORODIBENZOFURAN	C18105		C12H3Cl5O	C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl	SBMIVUVRFPGOEB-UHFFFAOYSA-N	No	6.9	339.86	0
9909468	DMP 696			C18H21Cl2N5O2	CC1=NN2C(=C1C3=C(C=C(C=C3)Cl)Cl)N=C(N=C2NC(COC)COC)C	MDWRPTOUDPFXKK-UHFFFAOYSA-N	No	3.9	409.107	0
133967	Fluasterone			C19H27FO	CC12CCCCC1=CCC3C2CCC4(C3CC(C4=O)F)C	VHZXNQKVFDBFIK-NBBHSKLNSA-N	No	5.1	290.205	0
637564	2,4-HEXADIENAL	C19249		C6H8O	CC=CC=CC=O	BATOPAZDIZEVQF-MQQKCMAXSA-N	No	1.2	96.058	0
11829369	(2Z,4E)-HEXA-2,4-DIENAL		HMDB0034729	C6H8O	CC=CC=CC=O	BATOPAZDIZEVQF-IAROGAJJSA-N	No	1.2	96.058	0
134848	8076-37-7			C26H32N8O6S	CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC.COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC	ADIRUHPHKMZNAZ-UHFFFAOYSA-N	Yes	NA	584.217	0
6452459	Aflatoxin B1 aldehyde			C18H12O7	COC1=C(C2=C(C3C=COC3O2)C4=C1C5=C(C(=O)CC5)C(=O)O4)C=O	YZTZWICZZDAUSC-DCXZOGHSSA-N	No	1.1	340.058	0
1340	1,5-isoquinolinediol			C9H7NO2	C1=CC2=C(C=CNC2=O)C(=C1)O	LFUJIPVWTMGYDG-UHFFFAOYSA-N	No	1	161.048	0
134827089	Glu-Gly-Leu-Gln-Gly-Ala-Ala-Val-Gln-Glu-Thr-Val-Ala-Ser-Gln-His-Asp-Gln-Glu			C81H129N25O34	CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)N	WYMBKNOXCJXAHI-DOBIJXNISA-N	No	-14.1	1995.913	0
6559	Isobutyronitrile	C02420		C4H7N	CC(C)C#N	LRDFRRGEGBBSRN-UHFFFAOYSA-N	No	0.5	69.058	0
123953	NAADP	C13051		C21H28N6O18P3+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)O	QOTXBMGJKFVZRD-HISDBWNOSA-O	No	-6.4	745.067	1
178036	Finrazole			C18H15FN4O	C1=CC(=CC=C1CC(C(C2=CC=C(C=C2)C#N)N3C=NC=N3)O)F	SLJZVZKQYSKYNV-QZTJIDSGSA-N	No	2.8	322.123	0
18431527	UNII-EK8T22V558			C29H36ClN3O3	C1CN(CCC1C(=O)NCCN2CCC(=C3C4=CC=CC=C4C=CC5=CC=CC=C53)CC2)C=O.O.Cl	HVZWFSFGKOWUSM-UHFFFAOYSA-N	Yes	NA	509.245	0
164536	2-ethyl-4-methylpentanoic acid			C8H16O2	CCC(CC(C)C)C(=O)O	XTCNGAJYWUIFFB-UHFFFAOYSA-N	No	2.3	144.115	0
176925	2'-Hydroxyflavanone			C15H12O3	C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3O	KZKWCKFDCPVDFJ-UHFFFAOYSA-N	No	2.5	240.079	0
20727	2-(Methylamino)pyridine			C6H8N2	CNC1=CC=CC=N1	SVEUVITYHIHZQE-UHFFFAOYSA-N	No	1.1	108.069	0
10023347	CHEMBL281768			C22H21N3O4	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)N	ZUDVVHHNGRMBFE-QFIPXVFZSA-N	No	1.1	391.153	0
101867757	Heptakis(2,3-diacetyl-6-sulfato)-beta-cyclodextrin			C70H91O70S7-7	CC(=O)OC1C2C(OC(C1OC(=O)C)OC3C(OC(C(C3OC(=O)C)OC(=O)C)OC4C(OC(C(C4OC(=O)C)OC(=O)C)OC5C(OC(C(C5OC(=O)C)OC(=O)C)OC6C(OC(C(C6OC(=O)C)OC(=O)C)OC7C(OC(C(C7OC(=O)C)OC(=O)C)OC8C(OC(O2)C(C8OC(=O)C)OC(=O)C)COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-])COS(=O)(=O)[O-]	QUPDSCWTPRVFJX-DCBUKTJTSA-G	No	-10.2	2275.161	-7
441936	Pfaffic acid	C08965		C29H44O3	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CC5C6(CCC5(C4C6)C(=O)O)C)C)C)C	AXDBORJNOUXIBC-FZVIGMKHSA-N	No	6.6	440.329	0
122171	Fad semiquinone			C17H19N4O6-	CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])CC(C(C(CO)O)O)O	AUNGANRZJHBGPY-UHFFFAOYSA-M	No	-0.5	375.13	-1
5493302	UNII-5D9XI60ASE	D01481		C18H26NO7P	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O.OP(=O)(O)O	HFBYLYCMISIEMM-FFHNEAJVSA-N	Yes	NA	399.145	0
86341922	CCA-C			As2CrCuO9	O=[Cr](=O)=O.O=[Cu].O=[As](=O)O[As](=O)=O	OYCRXRQJTLRQJB-UHFFFAOYSA-N	Yes	NA	408.668	0
149351	Topiglan			C20H34O5	CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	GMVPRGQOIOIIMI-DODZYUBVSA-N	No	3.2	354.241	0
118176	Centpropazine			C22H28N2O3	CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O	ZQPXSRTZFYHSFB-UHFFFAOYSA-N	No	3.1	368.21	0
547701	Pentanal, oxime			C5H11NO	CCCCC=NO	YUKIAUPQUWVLBK-UHFFFAOYSA-N	No	1.4	101.084	0
9798663	2'-Phosphophloretin			C15H15O8P	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OP(=O)(O)O)O)O)O	PHNOWZISRACWQS-UHFFFAOYSA-N	No	1.3	354.05	0
44211070	SCHEMBL6697922			C19H21N5O2	CN1CCCC1CC2=CNC3=C2C=C(C=C3)NC4=C(C=CC=N4)[N+](=O)[O-]	YPFIYPNOWVPAPR-UHFFFAOYSA-N	No	4.1	351.17	0
161821	PVAP			C12H12O6	CC(=O)OC=C.C1=CC=C(C(=C1)C(=O)O)C(=O)O	LUJQXGBDWAGQHS-UHFFFAOYSA-N	Yes	NA	252.063	0
153241	Merimepodib	D04936		C23H24N4O6	COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)OC3CCOC3)C4=CN=CO4	JBPUGFODGPKTDW-SFHVURJKSA-N	No	2.1	452.17	0
91462	494-97-3			C9H12N2	C1CC(NC1)C2=CN=CC=C2	MYKUKUCHPMASKF-VIFPVBQESA-N	No	0.2	148.1	0
442649	Myosmine	C10160	HMDB0030386	C9H10N2	C1CC(=NC1)C2=CN=CC=C2	DPNGWXJMIILTBS-UHFFFAOYSA-N	No	0.6	146.084	0
205586	Anabasine	C11357		C10H14N2	C1CCNC(C1)C2=CN=CC=C2	MTXSIJUGVMTTMU-JTQLQIEISA-N	No	1	162.116	0
68123	Nicotelline			C15H11N3	C1=CC(=CN=C1)C2=CC(=NC=C2)C3=CN=CC=C3	OILSPHJMIPYURT-UHFFFAOYSA-N	No	2	233.095	0
11389	2,3'-BIPYRIDINE			C10H8N2	C1=CC=NC(=C1)C2=CN=CC=C2	VEKIYFGCEAJDDT-UHFFFAOYSA-N	No	1.5	156.069	0
5368	t-0156			C31H29N5O7	CC1=NC=CC(=C1)CN2C(=C(C3=C(C2=O)C(=NC=C3)OCC4=NC=CC=N4)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)OC	JEMJAABFSYOLAP-UHFFFAOYSA-N	No	2.5	583.207	0
71484	Protoporphyrin IX disodium salt	D02265		C34H32N4Na2O4	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)[O-])CCC(=O)[O-])C)C=C)C)C=C.[Na+].[Na+]	GPRXGEKBQVXWAQ-UHFFFAOYSA-L	Yes	NA	606.222	0
6918408	Brostallicin			C30H35BrN12O5	CN1C=C(C=C1C(=O)NCCN=C(N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(=C)Br	RXOVOXFAAGIKDQ-UHFFFAOYSA-N	No	-0.9	722.204	0
522218	2-Hydroxy-5-methoxy-3-nitrobenzaldehyde			C8H7NO5	COC1=CC(=C(C(=C1)C=O)O)[N+](=O)[O-]	CCHTVTHOPTTYSY-UHFFFAOYSA-N	No	1.4	197.032	0
100944274	R-820			C30H30N4O4	CN(CC1=CC=CC=C1)C(=O)C(C2=CC=CC=C2)NC(=O)C3CC(CN3C(=O)C4=CNC5=CC=CC=C54)O	JSNQZGVYABLKPW-ICTDUYRTSA-N	No	3.1	510.227	0
70789105	bmse001028			C78H143O12P	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCC=CCC=CCCCCC	IDNYCOXVOUHNHN-SLBHZGEVSA-N	No	29.1	1303.032	0
10887707	cyclosporin metabolite M13			C61H109N11O13	CCC1C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C	MKDBJZSSZKCAQL-AKQVMVHGSA-N	No	6	1203.821	0
11258970	beta-Epoxysitostanol			C29H50O2	CCC(CCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C)C(C)C	ZBNPKSZFWFSSQK-FVKRCMCYSA-N	No	8.8	430.381	0
11258969	alpha-Epoxysitostanol			C29H50O2	CCC(CCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C)C(C)C	ZBNPKSZFWFSSQK-RUEXPLNMSA-N	No	8.8	430.381	0
9953485	Ro 48-6791			C21H25FN6O2	CCCN(CCC)CC1=NC(=NO1)C2=C3CN(C(=O)C4=C(N3C=N2)C=CC(=C4)F)C	NOQIYRGMEFBZTI-UHFFFAOYSA-N	No	2.4	412.202	0
134692436	arachidyl amido cholanoic acid			C44H79NO5	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C	SHKXZIQNFMOPBS-TZCKQZFRSA-N	No	13.1	701.596	0
10922012	D-threo-Ritalinic Acid			C13H17NO2	C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O	INGSNVSERUZOAK-VXGBXAGGSA-N	No	-2.4	219.126	0
5097	186692-44-4			C19H26N6O	CCC(CO)NC1=NC2=C(C(=N1)NCC3=CC=CC=C3)N=CN2C(C)C	BTIHMVBBUGXLCJ-UHFFFAOYSA-N	No	3.2	354.217	0
65356	ddAMP			C10H14N5O5P	C1CC(OC1COP(=O)(O)O)N2C=NC3=C2N=CN=C3N	PUSXDQXVJDGIBK-NKWVEPMBSA-N	No	-1.3	315.073	0
446575	2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE			C10H15N5O8P2	C1CC(OC1COP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=CN=C3N	QYFSANXOEHYVFG-NKWVEPMBSA-N	No	-2.4	395.04	0
101208751	S-3578			C24H35N10O4S2+	CCON=C(C1=NC(SN1)N)C(=O)NC2CN3C2SCC(C3C(=O)O)C[N+]4=CC=CC5=C4N=CN5CCCNC	AHETYSDJHPTUGM-VOMUDFFDSA-O	No	-2	591.228	1
7004961	benzylphosphonate			C7H7O3P-2	C1=CC=C(C=C1)CP(=O)([O-])[O-]	OGBVRMYSNSKIEF-UHFFFAOYSA-L	No	-0.3	170.013	-2
85215	Disodium phthalate			C8H4Na2O4	C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-].[Na+].[Na+]	HQWKKEIVHQXCPI-UHFFFAOYSA-L	Yes	NA	209.99	0
9821757	DGEA			C14H22N4O9	CC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)N	HZHXMUPSBUKRBW-FXQIFTODSA-N	No	-5.5	390.139	0
119020	Arcaine sulfate			C6H18N6O4S	C(CCN=C(N)N)CN=C(N)N.OS(=O)(=O)O	RWTGFMPOODRXIM-UHFFFAOYSA-N	Yes	NA	270.111	0
129881606	n-(carboxymethylaminocarbonyl)-4,4'-bis(dimethylamino)-diphenylamine			C19H22N4O3	CN(C)C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N(C)C)CC(=O)ONC3=O	JFDWHAYMMYPTTO-UHFFFAOYSA-N	No	3.3	354.169	0
102038665	DA-64			C15H15N4NaO3	C1=CC(=CC=C1N)N(C2=CC=C(C=C2)N)C(=O)NCC(=O)[O-].[Na+]	UBHCPXIDQIEWTB-UHFFFAOYSA-M	Yes	NA	322.104	0
69473	637-31-0			C16H21N3	CN(C)C1=CC=C(C=C1)NC2=CC=C(C=C2)N(C)C	ZPGZNKGKCSYBGK-UHFFFAOYSA-N	No	3.7	255.174	0
213038	S 0960			C48H79NO8	CC(CCC(=O)NC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C)C5CCC6C5(C(CC7C6C(CC8C7(CCC(C8)O)C)O)O)C	GCJPHGQNZBNLBM-LBAUJTLSSA-N	No	7.4	797.581	0
68134	Djenkolic acid	C08275		C7H14N2O4S2	C(C(C(=O)O)N)SCSCC(C(=O)O)N	JMQMNWIBUCGUDO-WHFBIAKZSA-N	No	-5.6	254.039	0
122219877	Hydroxyethyl-beta-Cyclodextrin			C56H98O42	C(COC1C(C2C(OC1OC3C(OC(C(C3O)OCCO)OC4C(OC(C(C4O)OCCO)OC5C(OC(C(C5O)OCCO)OC6C(OC(C(C6O)OCCO)OC7C(OC(C(C7O)OCCO)OC8C(OC(O2)C(C8O)OCCO)CO)CO)CO)CO)CO)CO)CO)O)O	PCWPQSDFNIFUPO-UZMKXNTCSA-N	No	-16.1	1442.553	0
5492221	Hippocampal cholinergic neurostimulating peptide			C53H79N13O17	CCC(C)C(C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NCC(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C	CPPVONFJYMZZAP-AAMOZYCBSA-N	No	-1.8	1169.572	0
3034011	Idoxifene	D04496		C28H30INO	CCC(=C(C1=CC=C(C=C1)OCCN2CCCC2)C3=CC=C(C=C3)I)C4=CC=CC=C4	JJKOTMDDZAJTGQ-DQSJHHFOSA-N	No	8.3	523.137	0
129651924	fluoroerythronitroimidazole			C3H2FN3O2	C1=CN(C(=N1)F)[N+](=O)[O-]	AJIUZGVELSOKAW-UHFFFAOYSA-N	No	0.7	131.013	0
62960	Trovafloxacin mesylate	D02123		C21H19F3N4O6S	CS(=O)(=O)O.C1C2C(C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F	DYNZICQDCVYXFW-GIPYJWDTSA-N	Yes	NA	512.098	0
517769	Dimanganese decacarbonyl			C10Mn2O10	[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[Mn]	QFEOTYVTTQCYAZ-UHFFFAOYSA-N	Yes	NA	389.825	0
5282473	ZINOSTATIN	D02046		C35H35NO12	CC1C(C(C(C(O1)OC2C3CC#CC4C(O4)(C#CC3=CC2OC(=O)C5=C(C=CC6=C(C=C(C=C65)OC)C)O)C7COC(=O)O7)NC)O)O	BLXZMHNVKCEIJX-PNKAXBHOSA-N	No	2.3	661.216	0
188977	benzyl beta-d-glucopyranoside			C13H18O6	C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O	GKHCBYYBLTXYEV-UJPOAAIJSA-N	No	-0.7	270.11	0
2734199	4-(Methanesulfonylamino)benzonitrile			C8H8N2O2S	CS(=O)(=O)NC1=CC=C(C=C1)C#N	BRDHOCVMWSXEHI-UHFFFAOYSA-N	No	0.9	196.031	0
96364	Olivacine	C09230		C17H14N2	CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C	WBGUTGOSUBJTJZ-UHFFFAOYSA-N	No	3.8	246.116	0
549976	2,2,6,6-tetramethylpiperidin-1-ol			C9H19NO	CC1(CCCC(N1O)(C)C)C	VUZNLSBZRVZGIK-UHFFFAOYSA-N	No	1.4	157.147	0
9827261	TZD-18			C27H27NO5S	CCCC1=C(C=CC(=C1)OC2=CC=CC=C2)OCCCOC3=CC=CC(=C3)C4C(=O)NC(=O)S4	ZNLPWBJCSSSCCR-UHFFFAOYSA-N	No	6.6	477.161	0
129652204	oxapenem			C4H3NO2S	C1=CSC2N1C(=O)O2	JTCJHLLFFDVSII-BYPYZUCNSA-N	No	0.6	128.988	0
9796283	AM-112			C14H22N2O5	CC(C1C2N(C1=O)C(=C(O2)C(C)(C)CCCN)C(=O)O)O	MJNFEDQKHJZAEX-RGNHYFCHSA-N	No	-1.8	298.153	0
9835888	SCHEMBL5016754			C14H22N2O5	CC(C1C2N(C1=O)C(=C(O2)C(C)(C)CCCN)C(=O)O)O	MJNFEDQKHJZAEX-YVZVNANGSA-N	No	-1.8	298.153	0
129691279	glutathione lactate			C13H21N3O9S	CC(C(=O)OOC(=O)C(CCC(=O)NC(CS)C(=O)NCC(=O)O)N)O	YMSFMKVPCOCQTJ-UHFFFAOYSA-N	No	-4.3	395.1	0
54511156	dichlorotyrosine			C9H9Cl2NO3	C1=CC(=CC=C1CC(C(=O)O)N(Cl)Cl)O	YJFGLHUQHNHWJO-QMMMGPOBSA-N	No	-0.2	248.996	0
3002043	5-Propyl-2-thiouracil			C7H10N2OS	CCCC1=CNC(=S)NC1=O	RWJRFPUNLXBCML-UHFFFAOYSA-N	No	1	170.051	0
516890	CoCO3			CH2CoO3	C(=O)(O)O.[Co]	ZJRWDIJRKKXMNW-UHFFFAOYSA-N	Yes	NA	120.934	0
14311666	2alpha-Hydroxytestosterone			C19H28O3	CC12CCC3C(C1CCC2O)CCC4=CC(=O)C(CC34C)O	ZOIPFFUVGMVQGE-DTQPDNRZSA-N	No	2.8	304.204	0
13803	987-65-5			C10H14N5Na2O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O.[Na+].[Na+]	TTWYZDPBDWHJOR-IDIVVRGQSA-L	Yes	NA	550.96	0
6604881	98791-67-4			C16H15F3N2O4	CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC	ZFLWDHHVRRZMEI-CYBMUJFWSA-N	No	3.4	356.098	0
246164	Beta-Cortol		HMDB0005821	C21H36O5	CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O)O	FFPUNPBUZDTHJI-ZFOKFBPFSA-N	No	2.1	368.256	0
245259	Beta-Cortolone			C21H34O5	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(CO)O)O)C)O	JXCOSKURGJMQSG-AIEJOZITSA-N	No	1.8	366.241	0
99013	91-03-2			C12H17NO	CC(CN(C)C)C(=O)C1=CC=CC=C1	IBKTXALXQACSRE-UHFFFAOYSA-N	No	2.2	191.131	0
15619088	Benzenesulfonic acid monohydrate			C6H8O4S	C1=CC=C(C=C1)S(=O)(=O)O.O	MVIOINXPSFUJEN-UHFFFAOYSA-N	Yes	NA	176.014	0
61005	2-Phenoxyethyl isobutyrate		HMDB0040218	C12H16O3	CC(C)C(=O)OCCOC1=CC=CC=C1	MJTPMXWJHPOWGH-UHFFFAOYSA-N	No	2.8	208.11	0
8981	2,2,4-Trimethyl-1,2-dihydroquinoline			C12H15N	CC1=CC(NC2=CC=CC=C12)(C)C	ZNRLMGFXSPUZNR-UHFFFAOYSA-N	No	2.8	173.12	0
6553	1,2-DIBROMOPROPANE			C3H6Br2	CC(CBr)Br	XFNJYAKDBJUJAJ-UHFFFAOYSA-N	No	2.2	201.882	0
20467	5-Aminotetrazole			CH3N5	C1(=NNN=N1)N	ULRPISSMEBPJLN-UHFFFAOYSA-N	No	-0.9	85.039	0
12743	Dipentyl ether			C10H22O	CCCCCOCCCCC	AOPDRZXCEAKHHW-UHFFFAOYSA-N	No	3.7	158.167	0
232578	1,4-Diethoxybutane			C8H18O2	CCOCCCCOCC	IIHAWQOFHTYWGM-UHFFFAOYSA-N	No	1.4	146.131	0
52921905	isoLGE2			C20H32O5	CCCCCC(C=CC(C=O)C(CC=CCCCC(=O)O)C(=O)C)O	WJWAORNTZNRHBP-FCBYNYORSA-N	No	2.6	352.225	0
516949	10049-21-5			H4NaO5P	O.OP(=O)(O)[O-].[Na+]	BBMHARZCALWXSL-UHFFFAOYSA-M	Yes	NA	137.969	0
517019	Sodium trifluoroacetate			C2F3NaO2	C(=O)(C(F)(F)F)[O-].[Na+]	UYCAUPASBSROMS-UHFFFAOYSA-M	Yes	NA	135.975	0
23356108	n-ethyl-n'-nitrosourea			C3H7N3O2	CCNC(=O)NN=O	KUCFNWUZQXDWHI-UHFFFAOYSA-N	No	0	117.054	0
62375	Benzaldehyde dimethyl acetal		HMDB0041326	C9H12O2	COC(C1=CC=CC=C1)OC	HEVMDQBCAHEHDY-UHFFFAOYSA-N	No	1.6	152.084	0
1551246	Geranyl nitrile			C10H15N	CC(=CCCC(=CC#N)C)C	HLCSDJLATUNSSI-JXMROGBWSA-N	No	3.3	149.12	0
983	Triphosphoric acid	"C00404;C00536;C02174"	"HMDB0003379;HMDB0012282"	H5O10P3	OP(=O)(O)OP(=O)(O)OP(=O)(O)O	UNXRWKVEANCORM-UHFFFAOYSA-N	No	-4.3	257.91	0
5707	xylazine	D08683		C12H16N2S	CC1=C(C(=CC=C1)C)NC2=NCCCS2	BPICBUSOMSTKRF-UHFFFAOYSA-N	No	2.8	220.103	0
3821	ketamine	"C07525;D08098"	HMDB0015352	C13H16ClNO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl	YQEZLKZALYSWHR-UHFFFAOYSA-N	No	2.2	237.092	0
10701	2-Nitroimidazole	C14531		C3H3N3O2	C1=CN=C(N1)[N+](=O)[O-]	YZEUHQHUFTYLPH-UHFFFAOYSA-N	No	0.1	113.023	0
32326	Vidarabine monohydrate	"C07195;D00406"		C10H15N5O5	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O.O	ZTHWFVSEMLMLKT-CAMOTBBTSA-N	Yes	NA	285.107	0
7020	XANTHONE			C13H8O2	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2	JNELGWHKGNBSMD-UHFFFAOYSA-N	No	3.4	196.052	0
161881	Xanthenone-4-acetic acid			C15H10O4	C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=CC=C3)CC(=O)O	ABGYSGBNWQSGJD-UHFFFAOYSA-N	No	2.4	254.058	0
55748	Mitoflaxone			C17H12O4	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=CC=C3)CC(=O)O	TZZNWMJZDWYJAZ-UHFFFAOYSA-N	No	3	280.074	0
26105	Misonidazole	D05052		C7H11N3O4	COCC(CN1C=CN=C1[N+](=O)[O-])O	OBBCSXFCDPPXOL-UHFFFAOYSA-N	No	-0.4	201.075	0
50981	PIMONIDAZOLE			C11H18N4O3	C1CCN(CC1)CC(CN2C=CN=C2[N+](=O)[O-])O	WVWOOAYQYLJEFD-UHFFFAOYSA-N	No	1	254.138	0
9215	ACRIDINE	C20141		C13H9N	C1=CC=C2C(=C1)C=C3C=CC=CC3=N2	DZBUGLKDJFMEHC-UHFFFAOYSA-N	No	3.4	179.073	0
9189	PHENANTHRIDINE			C13H9N	C1=CC=C2C(=C1)C=NC3=CC=CC=C23	RDOWQLZANAYVLL-UHFFFAOYSA-N	No	3.5	179.073	0
129352	NLP 1			C19H17BrN4O2	C1=CC=C2C(=C1)C=[N+](C3=CC=CC=C23)CCCN4C=CN=C4[N+](=O)[O-].[Br-]	GYVSOOVXJXMCIJ-UHFFFAOYSA-M	Yes	NA	412.053	0
23973	Cadmium	C01413		Cd	[Cd]	BDOSMKKIYDKNTQ-UHFFFAOYSA-N	No	NA	113.903	0
8519	Aguathol	C18724		C8H8Na2O5	C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]	XRHVZWWRFMCBAZ-UHFFFAOYSA-L	Yes	NA	230.017	0
3028194	Lithium	"C15473;D08133"		Li	[Li]	WHXSMMKQMYFTQS-UHFFFAOYSA-N	No	NA	7.016	0
27991	DESMOPRESSIN	"C06944;D00291"		C46H64N14O12S2	C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	NFLWUMRGJYTJIN-UHFFFAOYSA-N	No	-4	1068.427	0
25517	AMMONIUM CHLORIDE	"C12538;D01139"		ClH4N	[NH4+].[Cl-]	NLXLAEXVIDQMFP-UHFFFAOYSA-N	Yes	NA	53.003	0
516892	SODIUM BICARBONATE	"C12603;D01203"		CHNaO3	C(=O)(O)[O-].[Na+]	UIIMBOGNXHQVGW-UHFFFAOYSA-M	Yes	NA	83.982	0
4367	Arginine, N(G)-nitro-			C6H13N5O4	C(CC(C(=O)O)N)CN=C(N)N[N+](=O)[O-]	MRAUNPAHJZDYCK-UHFFFAOYSA-N	No	-3.6	219.097	0
39836	L-NAME	C04337		C7H15N5O4	COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N	KCWZGJVSDFYRIX-YFKPBYRVSA-N	No	-1	233.112	0
6918172	Icatibant acetate			C61H93N19O15S	CC(=O)O.C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	HKMZRZUEADSZDQ-DZJWSCHMSA-N	Yes	NA	1363.682	0
16134278	Bradykinin Antagonist			C136H202N40O26	C1CCC2C(C1)CC(N2C(=O)C(C3CC4=CC=CC=C4C3)NC(=O)C(CO)NC(=O)C(C5CC6=CC=CC=C6C5)NC(=O)CNC(=O)C7CC(CN7C(=O)C8CCCN8C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=N)CCCCCCC(=N)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N9CCCC9C(=O)N1CC(CC1C(=O)NCC(=O)NC(C1CC2=CC=CC=C2C1)C(=O)NC(CO)C(=O)NC(C1CC2=CC=CC=C2C1)C(=O)N1C2CCCCC2CC1C(=O)NC(CCCNC(=N)N)C(=O)O)O)O)C(=O)NC(CCCNC(=N)N)C(=O)O	UYRCOTSOPWOSJK-JXTBTVDRSA-N	No	-1.6	2812.575	0
157364	Vamin			C23H20Cl4N2O5S	CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl.C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl	VUTGNDXEFRHDDC-UHFFFAOYSA-N	Yes	NA	577.982	0
23576	TRIMETHAPHAN	C07174	HMDB0015248	C22H25N2OS+	C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5	CHQOEHPMXSHGCL-UHFFFAOYSA-N	No	3.6	365.169	1
3961	losartan	"C07072;D08146"	HMDB0014816	C22H23ClN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl	PSIFNNKUMBGKDQ-UHFFFAOYSA-N	No	4.3	422.162	0
6244	Chlorisondamine			C14H20Cl4N2+2	C[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)CC[N+](C)(C)C	IXWDUZLHWJKVPX-UHFFFAOYSA-N	No	3.9	358.035	2
3541112	3-hydroxybutyrate			C4H7O3-	CC(CC(=O)[O-])O	WHBMMWSBFZVSSR-UHFFFAOYSA-M	No	0.1	103.04	-1
644077	ARGIPRESSIN	D02983		C46H65N15O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	KBZOIRJILGZLEJ-LGYYRGKSSA-N	No	-4.8	1083.438	0
23938	Palladium		HMDB0013670	Pd	[Pd]	KDLHZDBZIXYQEI-UHFFFAOYSA-N	No	NA	105.903	0
86278368	14609-54-2			C48H30N4O8	C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C(=O)O)N3)C(=O)O	HHDUMDVQUCBCEY-UHFFFAOYSA-N	No	8.5	790.206	0
4737	pentobarbital	"C07422;D00499"	HMDB0014457	C11H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	No	2.1	226.132	0
6041	phenylephrine	"C07441;D08365"	HMDB0002182	C9H13NO2	CNCC(C1=CC(=CC=C1)O)O	SONNWYBIRXJNDC-VIFPVBQESA-N	No	-0.3	167.095	0
4893	prazosin	"C07368;D08411"	HMDB0014600	C19H21N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC	IENZQIKPVFGBNW-UHFFFAOYSA-N	No	2	383.159	0
5831	carbachol	D00524		C6H15ClN2O2	C[N+](C)(C)CCOC(=O)N.[Cl-]	AIXAANGOTKPUOY-UHFFFAOYSA-N	Yes	NA	182.082	0
1993	methacholine	C07471	HMDB0015654	C8H18NO2+	CC(C[N+](C)(C)C)OC(=O)C	NZWOPGCLSHLLPA-UHFFFAOYSA-N	No	0.6	160.134	1
4456	NEOSTIGMINE	"C07258;D08261"	HMDB0015472	C12H19N2O2+	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C	ALWKGYPQUAPLQC-UHFFFAOYSA-N	No	1.5	223.145	1
3034038	Aprikalim			C12H16N2OS2	CNC(=S)C1(CCCCS1=O)C2=CN=CC=C2	GKEMHVLBZNVZOI-MTATWXBHSA-N	No	1.2	268.07	0
56841902	Calcitonin-gene-related peptide			C163H266N50O50S2	CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(=O)O)NC(=O)C(C)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC5=CC=CC=C5)C(=O)O)C(C)O	PBGNJGVTFINXOG-XJVRLEFXSA-N	No	-16.3	3788.928	0
4680	papaverine	"C06533;D07425"	HMDB0015245	C20H21NO4	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC	XQYZDYMELSJDRZ-UHFFFAOYSA-N	No	3.9	339.147	0
135465599	8-Bromoguanosine			C10H12BrN5O5	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2Br)O)O)O	ASUCSHXLTWZYBA-UMMCILCDSA-N	No	-0.9	361.002	0
135419186	8-bromo-cGMP	C13817		C10H11BrN5O7P	C1C2C(C(C(O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=O)(O1)O	YUFCOOWNNHGGOD-UMMCILCDSA-N	No	-2.4	422.958	0
53325981	Natriuretic peptide, brain			C143H244N50O42S4	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCCN)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(CO)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CN=CN4)C(=O)O)CC(C)C)CO)CO)CO)CO	HPNRHPKXQZSDFX-OAQDCNSJSA-N	No	-16.7	3462.741	0
135398569	cyclic-GMP			C10H11N5O7P-	C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)[O-]	ZOOGRGPOEVQQDX-UUOKFMHZSA-M	No	-3.5	344.04	-1
5362129	ramipril	D00421	HMDB0014324	C23H32N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O	HDACQVRGBOVJII-JBDAPHQKSA-N	No	1.4	416.231	0
56842206	TGF-Beta			C211H345N61O62S	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)N3CCCC3C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCSC)N	ZRKFYGHZFMAOKI-QMGMOQQFSA-N	No	-11.3	4759.551	0
36811	dobutamine	"C06967;D03879"	HMDB0014979	C18H23NO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	JRWZLRBJNMZMFE-UHFFFAOYSA-N	No	3.4	301.168	0
14009349	Eth 1001			C38H72N2O8	CCOC(=O)CCCCCCCCCCCN(C)C(=O)COC(C)C(C)OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC	CJAONIOAQZUHPN-KKLWWLSJSA-N	No	8.9	684.529	0
5566	trifluoperazine	"C07168;D08636"	HMDB0014969	C21H24F3N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	ZEWQUBUPAILYHI-UHFFFAOYSA-N	No	5	407.164	0
5279	staurosporine			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-UHFFFAOYSA-N	No	3.2	466.2	0
3779	isoproterenol	"C07056;D08090"	HMDB0015197	C11H17NO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O	JWZZKOKVBUJMES-UHFFFAOYSA-N	No	-0.6	211.121	0
3301	ethylenediamine	D01114	HMDB0031225	C2H8N2	C(CN)N	PIICEJLVQHRZGT-UHFFFAOYSA-N	No	-2	60.069	0
6197	cycloheximide	"C06685;D03625"		C15H23NO4	CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C	YPHMISFOHDHNIV-FSZOTQKASA-N	No	0.5	281.163	0
56841751	Epidermal growth factor			C257H381N73O83S7	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CC7=CN=CN7)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(C(C)C)NC(=O)CNC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)N	VBEQCZHXXJYVRD-GACYYNSASA-N	No	-19.6	6043.595	0
27924	16561-29-8	C05151		C36H56O8	CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C	PHEDXBVPIONUQT-RGYGYFBISA-N	No	6.5	616.398	0
46937290	Glucocorticoid receptor agonist			C20H20F4N2O2	CC(C)(CC(CC1=CC2=C(N1)C=NC=C2)(C(F)(F)F)O)C3=C(C=CC(=C3)F)O	JFUAWXPBHXKZGA-IBGZPJMESA-N	No	4.5	396.146	0
11751549	LOSARTAN POTASSIUM	D00357		C22H22ClKN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=N[N-]4)CO)Cl.[K+]	OXCMYAYHXIHQOA-UHFFFAOYSA-N	Yes	NA	460.118	0
5231	snap			C7H12N2O4S	CC(=O)NC(C(=O)O)C(C)(C)SN=O	ZIIQCSMRQKCOCT-UHFFFAOYSA-N	No	-0.3	220.052	0
946	nitrite			NO2-	N(=O)[O-]	IOVCWXUNBOPUCH-UHFFFAOYSA-M	No	-0.8	45.993	-1
440005	H-Arg(NO2)-OH	C03417		C6H13N5O4	C(CC(C(=O)O)N)CN=C(N)N[N+](=O)[O-]	MRAUNPAHJZDYCK-BYPYZUCNSA-N	No	-3.6	219.097	0
5219	Linsidomine	D07161		C6H10N4O2	C1COCCN1[N+]2=CC(=N)O[N-]2	FKDHHVKWGRFRTG-UHFFFAOYSA-N	No	0.6	170.08	0
114873	Thromboxane		HMDB0003208	C20H40O	CCCCCCCCC1C(CCCO1)CCCCCCC	RZWIIPASKMUIAC-VQTJNVASSA-N	No	8.5	296.308	0
5283138	2,3-Dinor-TXB2		HMDB0002904	C18H30O6	CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCC(=O)O)O	RJHNVFKNIJQTQF-LMIBIYGPSA-N	No	1.8	342.204	0
807	Iodine	"C01382;D00108"	HMDB0000675	I2	II	PNDPGZBMCMUPRI-UHFFFAOYSA-N	No	1.7	253.809	0
439262	beta-Glucan			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-URKRLVJHSA-N	No	-6.9	504.169	0
92043572	TRYPSINOGEN			C39H55N9O17	CC(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)N	NDIORHLFYZGYPG-FNRPHRCSSA-N	No	-8.9	921.372	0
4891	praziquantel	"C07367;D00471"	HMDB0015191	C19H24N2O2	C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	FSVJFNAIGNNGKK-UHFFFAOYSA-N	No	2.7	312.184	0
3278	ETHACRYNIC ACID	D00313	HMDB0015039	C13H12Cl2O4	CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl	AVOLMBLBETYQHX-UHFFFAOYSA-N	No	3.8	302.011	0
643965	PtdIns(4)P			C41H80O16P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC	UJVUMTUBMCYKBK-BNOPZSDTSA-N	No	9.1	890.492	0
2308	beclomethasone			C22H29ClO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C	NBMKJKDGKREAPL-UHFFFAOYSA-N	No	2.2	408.17	0
5368396	Lutein			C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-DKLMTRRASA-N	No	11	568.428	0
24083	MAGNESIUM SULFATE			MgO4S	[O-]S(=O)(=O)[O-].[Mg+2]	CSNNHWWHGAXBCP-UHFFFAOYSA-L	Yes	NA	119.937	0
1117	sulfate			O4S-2	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L	No	-1.5	95.952	-2
5530	2-Phenylcyclopropanamine			C9H11N	C1C(C1N)C2=CC=CC=C2	AELCINSCMGFISI-UHFFFAOYSA-N	No	1.5	133.089	0
2726	chlorpromazine	"C06906;D00270"	HMDB0014620	C17H19ClN2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	ZPEIMTDSQAKGNT-UHFFFAOYSA-N	No	5.2	318.096	0
8442	Sulfoxide	C19147		C18H28O3S	CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2	ATTZFSUZZUNHBP-UHFFFAOYSA-N	No	4.8	324.176	0
7108	PHENOTHIAZINE	D02601		C12H9NS	C1=CC=C2C(=C1)NC3=CC=CC=C3S2	WJFKNYWRSNBZNX-UHFFFAOYSA-N	No	4.2	199.046	0
67495	Thioxanthene			C13H10S	C1C2=CC=CC=C2SC3=CC=CC=C31	PQJUJGAVDBINPI-UHFFFAOYSA-N	No	3.9	198.05	0
31275	1,4-DIOXANE	C14440		C4H8O2	C1COCCO1	RYHBNJHYFVUHQT-UHFFFAOYSA-N	No	-0.3	88.052	0
795	imidazole	C01589	HMDB0001525	C3H4N2	C1=CN=CN1	RAXXELZNTBOGNW-UHFFFAOYSA-N	No	-0.1	68.037	0
16132344	Ovine CRF			C205H339N59O63S	CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC3=CN=CN3)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)N)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)N	QEEJLLNYQOBRRM-KSHGRFHLSA-N	No	-18.6	4669.492	0
27287	Zinc protoporphyrin			C34H30N4O4Zn-2	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)[O-])CCC(=O)[O-].[Zn+2]	FUTVBRXUIKZACV-UHFFFAOYSA-J	Yes	NA	622.156	-2
24456	Calcium phosphate	"C08136;D00938"		Ca3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]	QORWJWZARLRLPR-UHFFFAOYSA-H	Yes	NA	309.795	0
70695641	Cholestyramine			C21H30N+	CCC1=CC=C(C=C1)C(C)CCC2=CC=C(C=C2)[N+](C)(C)C	HGMSJMJPXGGEBP-UHFFFAOYSA-N	No	5.7	296.238	1
5283731	Calcifediol	C01561	HMDB0003550	C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-DTOXIADCSA-N	No	6.2	400.334	0
129630219	glucose lactate			C9H16O9	CC(C(=O)OC1(C(C(C(C(O1)CO)O)O)O)O)O	MIZSCWXOEGHXSU-QPRHPKICSA-N	No	-2.5	268.079	0
5760	Flake			C17H21NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC	ZPUCINDJVBIVPJ-PFSRBDOWSA-N	No	2.3	303.147	0
114942	titanium(4+)		HMDB0001966	Ti+4	[Ti+4]	LCKIEQZJEYYRIY-UHFFFAOYSA-N	No	NA	47.948	4
30323	daunorubicin	"C01907;D07776"	HMDB0014832	C27H29NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	STQGQHZAVUOBTE-VGBVRHCVSA-N	No	1.8	527.179	0
6253	cytarabine	"C02961;D00168"	"HMDB0000089;HMDB0015122"	C9H13N3O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	UHDGCWIWMRVCDJ-CCXZUQQUSA-N	No	-2.1	243.086	0
2723601	6-Thioguanine	"C07648;D08603"	HMDB0014496	C5H5N5S	C1=NC2=C(N1)C(=S)N=C(N2)N	WYWHKKSPHMUBEB-UHFFFAOYSA-N	No	-0.1	167.027	0
2179	amsacrine	"C01553;D02321"	HMDB0014421	C21H19N3O3S	COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42	XCPGHVQEEXUHNC-UHFFFAOYSA-N	No	4	393.115	0
36462	etoposide	"C01576;D00125"	HMDB0014911	C29H32O13	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	VJJPUSNTGOMMGY-MRVIYFEKSA-N	No	0.6	588.184	0
2907	cyclophosphamide	"C07888;D07760"	HMDB0014672	C7H15Cl2N2O2P	C1CNP(=O)(OC1)N(CCCl)CCCl	CMSMOCZEIVJLDB-UHFFFAOYSA-N	No	0.6	260.025	0
5978	vincristine	"C07204;D08679"	HMDB0014681	C46H56N4O10	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	OGWKCGZFUXNPDA-XQKSVPLYSA-N	No	2.8	824.4	0
281	carbon monoxide	"C00237;D09706"	HMDB0001361	CO	[C-]#[O+]	UGFAIRIUMAVXCW-UHFFFAOYSA-N	No	0.7	27.995	0
63015	trans-Tramadol			C16H25NO2	CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O	TVYLLZQTGLZFBW-HOCLYGCPSA-N	No	2.6	263.189	0
91077438	4-methyl-7-(tetradecanoyl)-2h-1-benzopyran-2-one			C24H34O3	CCCCCCCCCCCCCC(=O)C1=CC2=C(C=C1)C(=CC(=O)O2)C	HBTDVDIVNIPXCV-UHFFFAOYSA-N	No	8.2	370.251	0
9911778	ICE Inhibitor V			C20H17Cl2NO7	C1=CC=C(C=C1)COC(=O)NC(CC(=O)O)C(=O)COC(=O)C2=C(C=CC=C2Cl)Cl	FKJMFCOMZYPWCO-HNNXBMFYSA-N	No	3.6	453.038	0
10027948	Kakkalidone			C23H24O11	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O	XKNZYDKRYPYTHS-ZTATXHNCSA-N	No	1.2	476.132	0
1995	N-Acetyl-DL-leucine	D07350		C8H15NO3	CC(C)CC(C(=O)O)NC(=O)C	WXNXCEHXYPACJF-UHFFFAOYSA-N	No	0.5	173.105	0
10242067	Acetamide, N-[(1S)-1-(chloroacetyl)-3-methylbutyl]-			C9H16ClNO2	CC(C)CC(C(=O)CCl)NC(=O)C	JVCMEFWIVFRFTB-QMMMGPOBSA-N	No	1.6	205.087	0
383452	NSC671838			C13H13ClN2	CC(C1=CC=NC=C1)NC2=CC=C(C=C2)Cl	GNIUMVWWCXFKNZ-UHFFFAOYSA-N	No	3.4	232.077	0
100130	Glutamyl-glutamic acid			C10H16N2O7	C(CC(=O)O)C(C(=O)NC(CCC(=O)O)C(=O)O)N	KOSRFJWDECSPRO-UHFFFAOYSA-N	No	-5.1	276.096	0
10109594	dehydroglyasperin D			C22H24O5	CC(=CCC1=C(C=C2C(=C1OC)C=C(CO2)C3=C(C=C(C=C3)O)O)OC)C	QHJJASRUTXHRAL-UHFFFAOYSA-N	No	4.6	368.162	0
160767	Isoflavanone	C01927		C15H12O2	C1C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3	RTRZOHKLISMNRD-UHFFFAOYSA-N	No	3.1	224.084	0
480787	Glycyrin		HMDB0033712	C22H22O6	CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C	FWWGXZYUURXJLK-UHFFFAOYSA-N	No	4.7	382.142	0
10275001	CEP-5214			C28H28N2O3	CC(C)OCC1=CC2=C(C=C1)N(C3=C4CC5=CC=CC=C5C4=C6C(=C23)CNC6=O)CCCO	MLIFNJABMANKEU-UHFFFAOYSA-N	No	3.9	440.21	0
9936664	CEP-7055			C32H35N3O4	CC(C)OCC1=CC2=C(C=C1)N(C3=C4CC5=CC=CC=C5C4=C6C(=C23)CNC6=O)CCCOC(=O)CN(C)C	UHEBDUAFKQHUBV-UHFFFAOYSA-N	No	4.5	525.263	0
194254	Oxazine 750			C24H24N3O+	CC[NH+]=C1C=C2C(=NC3=C(O2)C4=C5C(=C3)CCCN5CCC4)C6=CC=CC=C61	ZYJGPXJRLUYMRP-UHFFFAOYSA-O	No	4.3	370.192	1
9842599	BAY R3401			C20H22ClNO4	CCN1C(=C(C(C2=C1COC2=O)C3=CC=CC=C3Cl)C(=O)OC(C)C)C	NPUSXSOBPNHOPH-UHFFFAOYSA-N	No	3.7	375.124	0
129664751	ascorbic acid phosphate			C6H5O10P	C1(C(=C(C(=O)O1)O)O)C2(C3(OP(=O)(O2)O3)O)O	ZTSNFFGSMVAKMQ-IPLUGYBXSA-N	No	-3	267.962	0
5271826	DK-507k			C20H21F2N3O4	COC1=C2C(=CC(=C1N3CC(C4(C3)CC4)N)F)C(=O)C(=CN2C5CC5F)C(=O)O	JYRHGXXQSIPDDP-IACUBPJLSA-N	No	0	405.15	0
18757	9-Anilinoacridine			C19H14N2	C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42	LNVQBBHYPGFSMX-UHFFFAOYSA-N	No	5.1	270.116	0
69412	1-Methoxypentane			C6H14O	CCCCCOC	DBUJFULDVAZULB-UHFFFAOYSA-N	No	1.9	102.104	0
156037	Cocaine N-Oxide			C17H21NO5	C[N+]1(C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC)[O-]	CQWXYUZZXCRUDE-ZDSHMUBLSA-N	No	1.7	319.142	0
9831659	Ipamorelin			C38H49N9O5	CC(C)(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC3=CC=CC=C3C=C2)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCCN)C(=O)N)N	NEHWBYHLYZGBNO-BVEPWEIPSA-N	No	1.8	711.386	0
13020083	EDTA disodium salt			C10H14N2Na2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.[Na+].[Na+]	ZGTMUACCHSMWAC-UHFFFAOYSA-L	Yes	NA	336.055	0
9894372	S-Acetylglutathione			C12H19N3O7S	CC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	FVRWSIPJNWXCEO-YUMQZZPRSA-N	No	-4.4	349.094	0
129629499	dehydropregnenolone			C21H30O2	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(C=CC(C4)O)C)C	CHHJYAJCFCXLTD-WPVPORHCSA-N	No	4.1	314.225	0
735845	6815-00-5			C9H12N2S	C1=CC=C(C=C1)CCNC(=S)N	OFVGPHQYOCKLLM-UHFFFAOYSA-N	No	1.5	180.072	0
22013128	dioctylglycerol			C19H40O3	CCCCCCCCC(C(C(CCCCCCCC)O)O)O	WWZSUKYMWZLORS-UHFFFAOYSA-N	No	6.3	316.298	0
62465	4-Ethyl-2-methoxyphenol		HMDB0040175	C9H12O2	CCC1=CC(=C(C=C1)O)OC	CHWNEIVBYREQRF-UHFFFAOYSA-N	No	1.7	152.084	0
9881695	187389-53-3			C11H18FNO5	CC(C)(C)OC(=O)NC(CC(=O)OC)C(=O)CF	MXOOUCRHWJYCAL-ZETCQYMHSA-N	No	0.9	263.117	0
71317120	77273-67-7			C17H30Cl2N5O8PS	C1COP(=O)(NC1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N(CCCl)CCCl	CXEDBYAXQXFDHD-XNZWOTSQSA-N	No	-3.5	565.093	0
6451325	Ingliforib	D04537		C23H24ClN3O5	C1C(C(CN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)O)O)O	GVDRRZOORHCTAN-MJUUVYJYSA-N	No	1.7	457.14	0
9811611	252003-65-9			C20H24BrF2N5O3S	C1CCN(C1)CCCCNC(=O)NC2=C(C(=NS2)OCC3=C(C=C(C=C3F)Br)F)C(=O)N	HXHAJRMTJXHJJZ-UHFFFAOYSA-N	No	3.7	531.075	0
86287517	Nitroguanidine			CH4N4O2	C(=N)(N)N[N+](=O)[O-]	IDCPFAYURAQKDZ-UHFFFAOYSA-N	No	-0.8	104.033	0
17355	BENZYLACETONE		HMDB0133746	C10H12O	CC(=O)CCC1=CC=CC=C1	AKGGYBADQZYZPD-UHFFFAOYSA-N	No	1.8	148.089	0
480775	Dehydroglyasperin C			C21H22O5	CC(=CCC1=C(C=C2C(=C1OC)C=C(CO2)C3=C(C=C(C=C3)O)O)O)C	UACNRZUVCUEUPY-UHFFFAOYSA-N	No	4.3	354.147	0
66995554	5-hydroxyindoleaceturic acid			C12H12N2O4	C1=CC2=C(C=C1O)C=C(N2)CC(=O)NCC(=O)O	XAVZDRRUEWFXPZ-UHFFFAOYSA-N	No	0.5	248.08	0
23684923	Pantoprazole sodium hydrate			C16H16F2N3NaO5S	COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.O.[Na+]	CGJRLPRCWSHOFU-UHFFFAOYSA-N	Yes	NA	423.068	0
9929731	BM-17.0744			C18H25Cl3O2	C1=CC(=CC=C1CCCCCCCCCCC(C(=O)O)(Cl)Cl)Cl	GPCJDSXBRMKASP-UHFFFAOYSA-N	No	8	378.092	0
92135817	UNII-DY3PDH8A8N			C163H200Cl2N34O34	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C.CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	UCANQOXFIYWYIX-IDEADWEOSA-N	Yes	NA	3248.438	0
105059	CCRIS 5243			C5H7F4NO2S	C(C(C(=O)O)N)SC(C(F)F)(F)F	YDRYQBCOLJPFFX-REOHCLBHSA-N	No	-1.1	221.013	0
216238	Nolomirole			C19H27NO4	CC(C)C(=O)OC1=C(C2=C(CC(CC2)NC)C=C1)OC(=O)C(C)C	OMMYLOLVPCCZQZ-UHFFFAOYSA-N	No	3.8	333.194	0
72201077	Stellite			CH4CoCrFeMnMoNiSiW	C.[Si].[Cr].[Mn].[Fe].[Co].[Ni].[Mo].[W]	AHICWQREWHDHHF-UHFFFAOYSA-N	Yes	NA	605.547	0
6309990	NSC282174			C14H15ClO5	CC=C(C1=CC(=O)C23CC2C4(COC1(C3(O4)O)O)C)Cl	YTCQFLFGFXZUSN-BAQGIRSFSA-N	No	-0.6	298.061	0
11304	1,4-DIMETHYLNAPHTHALENE			C12H12	CC1=CC=C(C2=CC=CC=C12)C	APQSQLNWAIULLK-UHFFFAOYSA-N	No	4.4	156.094	0
11317	1,2-DIMETHYLNAPHTHALENE	C14329		C12H12	CC1=C(C2=CC=CC=C2C=C1)C	QNLZIZAQLLYXTC-UHFFFAOYSA-N	No	4.3	156.094	0
16132255	Leconotide			C107H179N35O36S7	CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(C=S)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)NC(C=S)C(=O)NC(CO)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(C=S)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CS)N	HBMCYCKNGADUQP-CFIKXUEXSA-N	No	-16.6	2755.133	0
135419190	Tyrphostin AG 879			C18H24N2OS	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)C(=S)N	XRZYELWZLNAXGE-KPKJPENVSA-N	No	4.7	316.161	0
26004	Ammonium nitrite			H4N2O2	[NH4+].N(=O)[O-]	CAMXVZOXBADHNJ-UHFFFAOYSA-N	Yes	NA	64.027	0
101674647	DR-25			C32H35N2O3+	CCN1CCCC2=C1C=C3C(=C2)C(=C4C=C5CCC[N+](=C5C=C4O3)CC)C6=CC=CC=C6C(=O)OCC	KELRVJZFCVXQON-UHFFFAOYSA-N	No	4.9	495.265	1
152432	5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one		HMDB0029185	C11H12O4	C1CC(=O)OC1CC2=CC(=C(C=C2)O)O	ZNXXWTPQHVLMQT-UHFFFAOYSA-N	No	1.5	208.074	0
97299732	142609-62-9			C9H16O4S2	CC(C)CCOC(=O)C(C(C(=O)O)S)S	RIBYSYWXWXMDSW-NKWVEPMBSA-N	No	2.1	252.049	0
5537	trequinsin			C24H27N3O3	CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C	MCMSJVMUSBZUCN-UHFFFAOYSA-N	No	3.9	405.205	0
68347	Octaphenylcyclotetrasiloxane			C48H40O4Si4	C1=CC=C(C=C1)[Si]2(O[Si](O[Si](O[Si](O2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9	VSIKJPJINIDELZ-UHFFFAOYSA-N	No	NA	792.2	0
53948971	99683-89-3			C7H12N2O3S	CC1NC(CS1)C(=O)NCC(=O)O	JDAIQQRVTNDYSN-UHFFFAOYSA-N	No	-2.6	204.057	0
189983	2-(((2-Chlorophenyl)methyl)thio)-5-propyl-1,3,4-oxadiazole			C12H13ClN2OS	CCCC1=NN=C(O1)SCC2=CC=CC=C2Cl	FHCUXGCMUASJQQ-UHFFFAOYSA-N	No	3.9	268.044	0
15749924	SCHEMBL1502215			C17H16N2O	CN1C=NC=C1C2=CC(=CC=C2)OCC3=CC=CC=C3	RXCOPOLIZAMCCT-UHFFFAOYSA-N	No	3.1	264.126	0
56955904	halimane			C20H38	CCC(C)CCC1(C(CCC2C1CCCC2(C)C)C)C	XQXJJLJZFOECNK-UHFFFAOYSA-N	No	8.6	278.297	0
11325509	ent-8S,12S-Epoxy-7R,16-dihydroxyhalima-5(10),13-dien-15,16-olide			C20H28O5	CC1(CCCC2=C1CC(C3(C2(CC(O3)C4=CC(=O)OC4O)C)C)O)C	NIGQNKWPSOVNAT-OCTNGKAXSA-N	No	1.5	348.194	0
10426054	ent-16-Hydroxylabda-7,13-dien-15,16-olide			C20H30O3	CC1=CCC2C(CCCC2(C1CCC3=CC(=O)OC3O)C)(C)C	FBJNLOLZMDHDFO-PFTJYCAZSA-N	No	4.4	318.219	0
10426055	ent-12R-Hydroxylabda-7,13-dien-15,16-olide			C20H30O3	CC1=CCC2C(CCCC2(C1CC(C3=CC(=O)OC3)O)C)(C)C	UMEGZRBMAWYYCS-YZLZLFLDSA-N	No	3.6	318.219	0
3083597	Ayapin	C18078		C10H6O4	C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3	MLQTZXHZYMNZJE-UHFFFAOYSA-N	No	1.7	190.027	0
15847209	sodium thiosulfite			Na2O2S2	[O-]S(=S)[O-].[Na+].[Na+]	LNGNZSMIUVQZOX-UHFFFAOYSA-L	Yes	NA	141.914	0
9548651	thiosulfite			O2S2-2	[O-]S(=S)[O-]	QAMMXRHDATVZSO-UHFFFAOYSA-L	No	1.2	95.934	-2
114820	NSC667838			C30H26O8	CC1(CC2=C(C(=O)C1)C(=C3C(=C2)C=CC(=C3O)C4=C5CC(CC(=O)C5=C(C6=C4C=CC=C6O)O)(C)O)O)O	FBPZAGOTWAVQJH-UHFFFAOYSA-N	No	4.4	514.163	0
115350	Mesigyna			C50H70O6	CCCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C.CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	MVRUQONLTQUUHW-ASYYKIBUSA-N	Yes	NA	766.517	0
16134409	Zoptarelin doxorubicin			C91H117N19O26	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC(=O)CCCC(=O)NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NCC(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CO)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)O)N)O	OOUACICUAVTCEC-LZHWUUGESA-N	No	-0.4	1891.842	0
54434340	trichlorophenylhydrazine			C6H5Cl3N2	C1=CC=C(C=C1)N(N(Cl)Cl)Cl	WJRPBUWQVPCWRV-UHFFFAOYSA-N	No	3.6	209.952	0
98735	Methylmalondialdehyde			C4H6O2	CC(C=O)C=O	VXYSFSCCSQAYJV-UHFFFAOYSA-N	No	-0.1	86.037	0
443872	Eplerenone	"C12512;D01115"	HMDB0014838	C24H30O6	CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC	JUKPWJGBANNWMW-VWBFHTRKSA-N	No	1.4	414.204	0
5996238	N-ethyl-7H-purine-6-sulfonamide			C7H9N5O2S	CCNS(=O)(=O)C1=NC=NC2=C1NC=N2	RMQGEAPUBCJEEY-UHFFFAOYSA-N	No	-0.2	227.048	0
2776	cl-387785			C18H13BrN4O	CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br	BTYYWOYVBXILOJ-UHFFFAOYSA-N	No	4.3	380.027	0
10975406	2-chloroprop-2-en-1-amine			C3H6ClN	C=C(CN)Cl	KRCDPKVWFBITBB-UHFFFAOYSA-N	No	0.3	91.019	0
124159	1,4-Diamino-2-butyne			C4H8N2	C(C#CCN)N	CSZGEDPWASKNHR-UHFFFAOYSA-N	No	-1.6	84.069	0
10080395	1,4-diamino-2-chloro-2-butene			C4H9ClN2	C(C=C(CN)Cl)N	WBZAUALWKYDLKI-RJRFIUFISA-N	No	-0.9	120.045	0
5228577	60057-62-7		HMDB0140966	C13H18O3	CC(C)CC1=CC=C(C=C1)C(C)(C(=O)O)O	APEODKDQAWQDLW-UHFFFAOYSA-N	No	2.8	222.126	0
12231	Methyl nitrite			CH3NO2	CON=O	BLLFVUPNHCTMSV-UHFFFAOYSA-N	No	0	61.016	0
71445075	Gly-Pro-Arg-Pro-Lys			C24H43N9O6	C1CC(N(C1)C(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)O	SQEGVOSYJNDGRT-XSLAGTTESA-N	No	-5.2	553.334	0
178086	DW-116			C20H19ClF2N4O3	CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=NC=C(C=C4)F)F.Cl	UPCHGBDAUCFDMW-UHFFFAOYSA-N	Yes	NA	436.111	0
2580	carpipramine	D07623		C28H38N4O	C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N	NWPJLRSCSQHPJV-UHFFFAOYSA-N	No	4.5	446.305	0
87517413	SCHEMBL3374596			C41H74O6	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	OCJAHRQBZPOWQF-LTXDKZCQSA-N	No	14.9	662.549	0
129726264	2-decanoyl-1,3-dilinoleoyl-glycerol			C49H86O6	CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC	KUFVGGYSKZQUIM-HBZIWDQGSA-N	No	17.6	770.642	0
5927371	cis-b,b-Carotene		"HMDB0000561;HMDB0002935"	C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C	OENHQHLEOONYIE-KBPBZLIPSA-N	No	13.5	536.438	0
130821	EB 1053			C7H15NNa2O7P2	C1CCN(C1)CCC(O)(P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+]	IWLDTXOHXPDPQG-UHFFFAOYSA-L	Yes	NA	333.012	0
129690929	gamma-tocopherol delta-tocopherol			C55H94O4	CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C.CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O	IIUVIQLDVRCROW-KSRQMUGWSA-N	Yes	NA	818.715	0
9831755	CEP-2563			C36H42Cl2N6O6	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(COC(=O)CCNC(=O)C(CCCCN)N)OC.Cl.Cl	PBEVPBFDKPJIOM-HQKLUXGTSA-N	Yes	NA	724.254	0
446837	KNI-764			C32H37N3O5S	CC1=CC=CC=C1CNC(=O)C2C(SCN2C(=O)C(C(CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)(C)C	CUFQBQOBLVLKRF-RZDMPUFOSA-N	No	4.5	575.245	0
23631031	DRF-1042			C22H20N2O6	CCC1(C2=C(COC1=O)C(=O)N3C(C4=CC5=CC=CC=C5N=C4C3=C2)OCCO)O	XAKLYHGHEFMDAP-IAXKEJLGSA-N	No	0.3	408.132	0
442507	Boschniakine	C09915		C10H11NO	CC1CCC2=C1C=NC=C2C=O	OPRAONAUWNNOOV-SSDOTTSWSA-N	No	1.5	161.084	0
135777634	7-(2-hydroxypropyl)guanine			C8H11N5O2	CC(CN1C=NC2=C1C(=O)NC(=N2)N)O	JVWVMKYNORDKGP-UHFFFAOYSA-N	No	-1.4	209.091	0
11579466	1-ethoxy-3-(3,4-methylenedioxyphenyl)-2-propanol			C12H16O4	CCOCC(CC1=CC2=C(C=C1)OCO2)O	VYGVTSWVSHLVDY-UHFFFAOYSA-N	No	1.7	224.105	0
5281692	Robinetin	C10177		C15H10O7	C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O	SOEDEYVDCDYMMH-UHFFFAOYSA-N	No	1.6	302.043	0
71495	Carbolonium bromide			C18H40Br2N4O4	C[N+](C)(C)CCOC(=O)NCCCCCCNC(=O)OCC[N+](C)(C)C.[Br-].[Br-]	AFWBFAMUEOVLFX-UHFFFAOYSA-N	Yes	NA	536.14	0
193493	7-HOC acid		HMDB0062744	C24H36O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C	CFLVYJJIZHNITM-NLXMLWGDSA-N	No	4.2	388.261	0
5283996	7a,12a-Dihydroxy-3-oxo-4-cholenoic acid	C15568	HMDB0000447	C24H36O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C	ZZUMXQCSMJCDDC-DFQOQHGMSA-N	No	2.9	404.256	0
151183	KRP-297			C20H17F3N2O4S	COC1=C(C=C(C=C1)CC2C(=O)NC(=O)S2)C(=O)NCC3=CC=C(C=C3)C(F)(F)F	NFFXEUUOMTXWCX-UHFFFAOYSA-N	No	3.7	438.086	0
5310968	SIB-1553A			C13H19NOS	CN1CCCC1CCSC2=CC=C(C=C2)O	NVZGJSVPOOILDI-UHFFFAOYSA-N	No	3	237.119	0
6918173	Icatibant			C59H89N19O13S	C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	QURWXBZNHXJZBE-SKXRKSCCSA-N	No	-6.4	1303.661	0
817373	5-phenylpyrimidine			C10H8N2	C1=CC=C(C=C1)C2=CN=CN=C2	LVXOXXGCJHYEOS-UHFFFAOYSA-N	No	1.8	156.069	0
5486692	Msaapvck			C22H35ClN4O7	CC(C)C(C(=O)CCl)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC	PJGDFLJMBAYGGC-XLPNERPQSA-N	No	0.1	502.219	0
179337	Arzoxifene			C28H29NO4S	COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5	MCGDSOGUHLTADD-UHFFFAOYSA-N	No	6.6	475.182	0
93077	Eleostearic acid			C18H30O2	CCCCC=CC=CC=CCCCCCCCC(=O)O	CUXYLFPMQMFGPL-UHFFFAOYSA-N	No	6.4	278.225	0
67087	UNII-45FQ48B1OQ			C18H23IO2	CC12CCC3C(C1CC(C2O)I)CCC4=C3C=CC(=C4)O	SSYGGPAGDDGXAF-ZXXIGWHRSA-N	No	4.7	398.074	0
24802868	Fluo-5F			C35H27F3N2O13	C1=CC(=C(C=C1C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F)OCCOC5=C(C=CC(=C5)F)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	PITMCSLKSXHPOA-UHFFFAOYSA-N	No	3.7	740.147	0
121860	12-(9-anthroyloxy)stearic acid			C33H44O4	CCCCCCC(CCCCCCCCCCC(=O)O)OC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31	ASGJDCRNPJSBHA-UHFFFAOYSA-N	No	11	504.324	0
151689	PT 155			C6H14Cl2N2Pt	C1CCC(C(C1)N)N.Cl[Pt]Cl	PNNCIXRVXCLADM-UHFFFAOYSA-L	Yes	NA	379.018	0
197101	Aminopyrine-barbital			C21H29N5O4	CCC1(C(=O)NC(=O)NC1=O)CC.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	OUTUZEBQXNEVGY-UHFFFAOYSA-N	Yes	NA	415.222	0
1550857	Z-Met-OH			C13H17NO4S	CSCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1	FPKHNNQXKZMOJJ-NSHDSACASA-N	No	2.1	283.088	0
129644007	pyruvate carbon			C13H12O12	CC(=O)C(=O)OC(OC(=O)C(=O)C)(OC(=O)C(=O)C)OC(=O)C(=O)C	XPMZKJXHPZHZEX-UHFFFAOYSA-N	No	-0.5	360.033	0
445576	Ch 80			C24H26O3	CC1(CCC(C2=C1C=CC(=C2)C(=O)C=CC3=CC=C(C=C3)C(=O)O)(C)C)C	ZXQHMEUGMCXKLO-KPKJPENVSA-N	No	6.3	362.188	0
3149	Domiphen			C22H40NO+	CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1	YXUPZGKORWTXID-UHFFFAOYSA-N	No	7.5	334.311	1
3081303	144889-51-0			C9H15NO4S	CC(=O)NC(CSC(CO)C=C)C(=O)O	CVFXMLXLNNEEJM-MQWKRIRWSA-N	No	-0.2	233.072	0
53960701	L-Valine, N-(2-hydroxy-3-butenyl)-			C9H17NO3	CC(C)C(C(=O)O)NCC(C=C)O	JKTAZDIARLXYPE-MQWKRIRWSA-N	No	-1.5	187.121	0
640993	L-Valinol			C5H13NO	CC(C)C(CO)N	NWYYWIJOWOLJNR-RXMQYKEDSA-N	No	0	103.1	0
18218185	Asn-Ser		HMDB0028740	C7H13N3O5	C(C(C(=O)NC(CO)C(=O)O)N)C(=O)N	SONUFGRSSMFHFN-UHFFFAOYSA-N	No	-5.8	219.086	0
12668001	3-Methoxyphenyl			C7H7O	COC1=C[C]=CC=C1	JIQNWFBLYKVZFY-UHFFFAOYSA-N	No	2.1	107.05	0
2734370	3-Methoxyphenylboronic acid			C7H9BO3	B(C1=CC(=CC=C1)OC)(O)O	NLLGFYPSWCMUIV-UHFFFAOYSA-N	No	NA	152.064	0
72925	6-Hydroxynicotinamide			C6H6N2O2	C1=CC(=O)NC=C1C(=O)N	NGPNYDVHEUXWIA-UHFFFAOYSA-N	No	-1.2	138.043	0
483478	ODP-CDV			C29H56N3O7P	CCCCCCCCCCCCCCCCCCOCCCOP(=O)(COC(CN1C=CC(=NC1=O)N)CO)O	WMOVSASCPSCXIQ-MHZLTWQESA-N	No	6	589.386	0
6477700	Oleyloxypropyl-cidofovir			C28H52N3O7P	CCCCCCCCC=CCCCCCCCOCCCOP(=O)(COC(CN1C=CC(=NC1=O)N)CO)O	WYKLDNPYMZQYNY-IMHHWWNFSA-N	No	4.5	573.354	0
136354564	cyclopentyl guanosine			C15H21N5O5	C1CCC(C1)C2(C(C(C(O2)CO)O)O)N3C=NC4=C3N=C(NC4=O)N	SUFNCOCCSOVPCQ-ORXWAGORSA-N	No	-1.1	351.154	0
52920332	4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid		HMDB0041679	C11H14O5	C1=CC(=C(C=C1CC(CCC(=O)O)O)O)O	JDBYFCLHVYVXCX-UHFFFAOYSA-N	No	-0.8	226.084	0
3086677	Alatrofloxacin	D07562		C26H25F3N6O5	CC(C(=O)NC(C)C(=O)NC1C2C1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N	UUZPPAMZDFLUHD-LZGARRQBSA-N	No	-0.2	558.184	0
159476	Flobufen			C17H14F2O3	CC(CC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)C(=O)O	FIKVYIRIUOFLLR-UHFFFAOYSA-N	No	3.6	304.091	0
22135411	134448-22-9			C7H9NO2	C1=CNC=C1CCC(=O)O	RJYXUUHRYSSIKQ-UHFFFAOYSA-N	No	0.5	139.063	0
255669	4-(1H-pyrrol-2-yl)butanoic Acid			C8H11NO2	C1=CNC(=C1)CCCC(=O)O	SAHIZEPBFFWROA-UHFFFAOYSA-N	No	2.3	153.079	0
91810516	UNII-1307GQ08VK			C20H24N2O3	COC1=CC2=C(CC(=O)N=C2C=C1)C(C3CC4CCN3CC4C=C)O	CTPMRCUKNXMFRT-OCCRYCDCSA-N	No	1	340.179	0
29981679	5-Hydroxy-6-methoxy Duloxetine			C19H21NO3S	CNCCC(C1=CC=CS1)OC2=CC=CC3=C2C=CC(=C3O)OC	MHWRJCBZOCBFBD-INIZCTEOSA-N	No	3.9	343.124	0
9825662	TZE 5323			C28H33NO3S	C1CCC(CC1)C2=C(C3=C(S2)C=C(C=C3)O)C(=O)C4=CC=C(C=C4)OCCN5CCCCC5	IZGMIMKTZXSTLH-UHFFFAOYSA-N	No	7	463.218	0
9838394	Norgalanthamine	C12173		C16H19NO3	COC1=C2C3=C(CNCCC34C=CC(CC4O2)O)C=C1	AIXQQSTVOSFSMO-RBOXIYTFSA-N	No	1.4	273.136	0
10863992	Tyr-Gly-Gly-Phe-Gly-NH2			C24H30N6O6	C1=CC=C(C=C1)CC(C(=O)NCC(=O)N)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	XTWUMDHUVLVWBI-OALUTQOASA-N	No	-1.5	498.223	0
10481069	Tyr-Gly-Gly-Phe-Gly-OH			C24H29N5O7	C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	CJXBPYBHEPRPPC-OALUTQOASA-N	No	-3.2	499.207	0
13915428	3-O-methylellagic acid			C15H8O8	COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)O	FAARLWTXUUQFSN-UHFFFAOYSA-N	No	1.4	316.022	0
5281860	2,3,8-Tri-O-methylellagic acid	C10836		C17H12O8	COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC	LXEQIOGTMDLLEC-UHFFFAOYSA-N	No	2.1	344.053	0
99973	Castalin		HMDB0031746	C27H20O18	C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O	PPUHUWSVCUJGTD-UHFFFAOYSA-N	No	-0.5	632.065	0
10481388	YIC-C8-434			C31H44N2O4	CCCCCCCCOC1=C(C=C(C=C1OC)C=CC(=O)N2CCN(CC2)C3=CC(=C(C=C3)C)C)OC	YGEPYVAQKIHLFY-FYWRMAATSA-N	No	7.5	508.33	0
5311123	CP 481715			C26H31FN4O4	CC(C)(CCC(CC(C(CC1=CC(=CC=C1)F)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)N)O	YEQJVHQCUDMXFG-FHZYATBESA-N	No	2.2	482.233	0
3036820	Bulaquine			C21H27N3O3	CC(CCCNC(=C1CCOC1=O)C)NC2=C3C(=CC(=C2)OC)C=CC=N3	ADCOUXIGWFEYJP-OBGWFSINSA-N	No	4.4	369.205	0
129647	4-(2-(Ethylamino)propyl)-2-methoxyphenol			C12H19NO2	CCNC(C)CC1=CC(=C(C=C1)O)OC	RSGBHYQZUCUCGM-UHFFFAOYSA-N	No	1.5	209.142	0
641116	3-ethylidenequinuclidine			C9H15N	CC=C1CN2CCC1CC2	LWVFGZJXQONRFG-KRXBUXKQSA-N	No	1.1	137.12	0
3016728	6-HYDROXY-2-NAPHTHALENEACETIC ACID			C12H10O3	C1=CC2=C(C=CC(=C2)O)C=C1CC(=O)O	YNECZMXVHIGGSP-UHFFFAOYSA-N	No	2.5	202.063	0
22559856	SCHEMBL4437207			C7H9NO4	CC1=C(C(=O)NO1)CCC(=O)O	VOUZLOAKKHFAOZ-UHFFFAOYSA-N	No	-0.1	171.053	0
15850	Heminevrin (TN)	D07725		C8H14ClNO6S3	CC1=C(SC=N1)CCCl.C(CS(=O)(=O)O)S(=O)(=O)O	DRSIVJKCYUTEEE-UHFFFAOYSA-N	Yes	NA	350.967	0
65946	Telmesteine	D08565		C7H11NO4S	CCOC(=O)N1CSCC1C(=O)O	XBJWOGLKABXFJE-YFKPBYRVSA-N	No	0.6	205.041	0
129651667	2,3,7,8-chlorine			C5H5Cl	C1=CC=ClC=C1	MLYTZXVJOORBRQ-UHFFFAOYSA-N	No	2.5	100.008	0
10392	Phenylcarbamic acid			C7H7NO2	C1=CC=C(C=C1)NC(=O)O	PWXJULSLLONQHY-UHFFFAOYSA-N	No	1.2	137.048	0
154000	Reglitazar	D01971		C22H20N2O5	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC4C(=O)NOC4=O	QBQLYIISSRXYKL-UHFFFAOYSA-N	No	4	392.137	0
71588007	Bromoketamine			C13H16BrNO	CNC1(CCCCC1=O)C2=CC=CC=C2Br	XPMMBFIMXKSQIQ-UHFFFAOYSA-N	No	2.2	281.042	0
2762602	91809-66-4			C25H22N2O5	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)[O-])C(=O)O	YMZMTOFQCVHHFB-UHFFFAOYSA-N	No	3.2	430.153	0
2762600	150810-68-7			C29H25N3O7	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)ON5C(=O)CCC5=O)C(=O)[O-]	VWFRSNKRTNUMET-UHFFFAOYSA-N	No	2.6	527.169	0
101258836	RTI-3021-003			C28H37NO3	CC12CC(=C3C(C1CCC2(COC)O)CCC4=CC(=O)CCC43)C5=CC=C(C=C5)N(C)C	QWTBMOVCENFJHP-XSKYRTITSA-N	No	3	435.277	0
626891	4'-Hydroxyniflumic acid			C13H9F3N2O3	C1=CC(=C(N=C1)NC2=CC(=C(C=C2)O)C(F)(F)F)C(=O)O	FRJATUMGWKLAKQ-UHFFFAOYSA-N	No	3.3	298.057	0
6451139	Pyrimidifen	C18603		C20H28ClN3O2	CCC1=C(C(=NC=N1)NCCOC2=C(C(=C(C=C2)CCOCC)C)C)Cl	ITKAIUGKVKDENI-UHFFFAOYSA-N	No	4.9	377.187	0
78412	Phenyl dihydrogen orthoborate			C6H7BO3	B(O)(O)OC1=CC=CC=C1	OSCBARYHPZZEIS-UHFFFAOYSA-N	No	NA	138.049	0
136346	Durohydroquinone			C10H14O2	CC1=C(C(=C(C(=C1O)C)C)O)C	SUNVJLYYDZCIIK-UHFFFAOYSA-N	No	1.8	166.099	0
21759496	Cys-Ser		HMDB0028784	C6H12N2O4S	C(C(C(=O)O)NC(=O)C(CS)N)O	YXQDRIRSAHTJKM-UHFFFAOYSA-N	No	-4.4	208.052	0
129643885	terazocin			C21H17N3	C1=CC=CN=C(C=C1)C2=CC=CC=CN=C2C3=NC=CC=CC=C3	AWHHILPSGWLCFL-WPOBXHOBSA-N	No	4.2	311.142	0
83081	2,2'-Diethylbiphenyl			C16H18	CCC1=CC=CC=C1C2=CC=CC=C2CC	VYVNYOJZPQVWHK-UHFFFAOYSA-N	No	5.3	210.141	0
122086	N-Bromoacetyl-3,3',5-triiodo-L-thyronine			C17H13BrI3NO5	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)NC(=O)CBr)I)I)O	AGUVIBCJWRFUTQ-ZDUSSCGKSA-N	No	5	770.711	0
15081831	2,3-Didehydroneuraminic acid			C9H15NO7	C1=C(OC(C(C1O)N)C(C(CO)O)O)C(=O)O	FCPYDHZOFFVRHL-LRGKAINGSA-N	No	-5	249.085	0
65442	2,3-Dihydroxypropyl methacrylate			C7H12O4	CC(=C)C(=O)OCC(CO)O	QRIMLDXJAPZHJE-UHFFFAOYSA-N	No	-0.1	160.074	0
446093	2,3-dihydrobenzoic acid			C7H8O2	C1CC(=CC=C1)C(=O)O	APGFPQCBDNWQSB-UHFFFAOYSA-N	No	1.4	124.052	0
16227629	62813-01-8			C8H13NO	C1CC1N2CCC(=O)CC2	DTUJRJIWGWTNFQ-UHFFFAOYSA-N	No	0.3	139.1	0
9877073	Tafluposide			C45H35F10O20P	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)OC(=O)COC8=C(C(=C(C(=C8F)F)F)F)F)OC(=O)COC9=C(C(=C(C(=C9F)F)F)F)F	RTJVUHUGTUDWRK-CSLCKUBZSA-N	No	4.8	1116.13	0
6918429	AMP-579			C22H28ClN5O3S	CCC(CC1=C(C=CS1)Cl)NC2=C3C(=NC=C2)N(C=N3)C4CC(C(C4O)O)C(=O)NCC	DNPNXAXAKNFJDD-GFOALDQYSA-N	No	3	477.16	0
101760194	YT-32			C28H48O2	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CCC4C3(C(CC(C4)O)O)C)C	SGTDOBPIUBHITI-NMOSNKDNSA-N	No	7.9	416.365	0
76968024	Curacin			C15H18Cl2O7	CC1=C(C(=C(C(=C1Cl)O)Cl)OC)C(=O)OC(C(C)O)C(CC=O)O	UXPJVBWNBAFSBE-OTPXZMOZSA-N	No	1.6	380.043	0
5281967	Curacin A	C11689		C23H35NOS	CC1CC1C2=NC(CS2)C=CCCC=CC=C(C)CCC(CC=C)OC	LUEYTMPPCOCKBX-KWYHTCOPSA-N	No	6.1	373.244	0
100916854	IH-902			C41H70O12	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C	YNBYFOIDLBTOMW-QXCZYTEVSA-N	No	3.5	754.487	0
9896928	ginsenoside Mc		HMDB0062593	C41H70O12	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(O6)CO)O)O)O)O)O)C	CJFGBCWGOQRURQ-JFJIKBJRSA-N	No	4.1	754.487	0
100916855	IH-903			C41H70O12	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(O6)CO)O)O)O)O)O)C	CJFGBCWGOQRURQ-LCORSMEZSA-N	No	4.1	754.487	0
6324645	nociceptin(1-13)NH2			C61H100N22O15	CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O	RHMALYOXPBRJBG-CGUXNFSNSA-N	No	-7	1380.774	0
7882	N-METHYLTAURINE			C3H9NO3S	CNCCS(=O)(=O)O	SUZRRICLUFMAQD-UHFFFAOYSA-N	No	-3.6	139.03	0
5317761	deoxoglycyrrhetol		HMDB0039690	C30H48O3	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C	JCGXIYQLRYPHDG-UHFFFAOYSA-N	No	6.5	456.36	0
90479050	UNII-332B7O278V			C12H14MnO12	C(C(C1C(=C(C(=O)O1)[O-])O)O)O.C(C(C1C(=C(C(=O)O1)[O-])O)O)O.[Mn+2]	RSYSVNVHLXTDIR-ZZMNMWMASA-L	Yes	NA	404.987	0
129848945	ethyl-gamma-linolenic acid			C20H34O2	CCCCCC=CCC=CCC=CCCCC(CC)C(=O)O	WVKLDNAHHLBWBH-ORZIMQNZSA-N	No	6.8	306.256	0
96580	37418-88-5			C8H4O4	C1=CC2=C(C(=C1)O)C(=O)OC2=O	CCTOEAMRIIXGDJ-UHFFFAOYSA-N	No	1.5	164.011	0
91759	Flumetsulam	C18852		C12H9F2N5O2S	CC1=NC2=NC(=NN2C=C1)S(=O)(=O)NC3=C(C=CC=C3F)F	RXCPQSJAVKGONC-UHFFFAOYSA-N	No	1.6	325.045	0
200105	Glucovance			C27H40Cl2N8O5S	CN(C)C(=N)N=C(N)N.COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3.Cl	HCEQQASHRRPQFE-UHFFFAOYSA-N	Yes	NA	658.222	0
92855	16-Dehydropregnenolone acetate	C14503		C23H32O3	CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	MZWRIOUCMXPLKV-RFOVXIPZSA-N	No	4.5	356.235	0
102429119	cysteinyl sulfinic acid			C3H7NO3S2	C(C(C(=O)S(=O)O)N)S	HCQLRUAJQLCXJK-REOHCLBHSA-N	No	-1.2	168.987	0
101504145	potassium folate			C19H17K2N7O6	C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)[O-].[K+].[K+]	BBVCAJVOGSTWTC-UHFFFAOYSA-L	Yes	NA	517.051	0
24820753	Glucosyl-limonin	C06740		C32H42O14	CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC(C35C(O5)C(=O)O)(C)C(C6=COC=C6)OC7C(C(C(C(O7)CO)O)O)O)C)C	FYIKIBQJAJRKQM-WNCNYDOCSA-N	No	-0.6	650.257	0
157690	Garenoxacin mesylate hydrate	D02540		C24H26F2N2O8S	CC1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F.CS(=O)(=O)O.O	IGTHEWGRXUAFKF-NVJADKKVSA-N	Yes	NA	540.138	0
22670755	2-nitrobenzoic acid thiocyanate			C8H4N2O3S	C1=CC=C(C(=C1)C(=O)SC#N)[N+](=O)[O-]	OYTDZZUXWGYBLY-UHFFFAOYSA-N	No	2.4	207.994	0
24728658	ginsenoside-rbl			C54H92O23	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C	GZYPWOGIYAIIPV-XGBVQNIYSA-N	No	0.3	1108.603	0
135411	125316-60-1			C27H26O3	C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)O	LDGIHZJOIQSHPB-UHFFFAOYSA-N	No	7.4	398.188	0
22873800	N-Desmethyl eletriptan		HMDB0013919	C21H24N2O2S	C1CC(NC1)CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4	HHTDENYTSCXDFO-GOSISDBHSA-N	No	3.6	368.156	0
87161396	SCHEMBL811863			C43H54F2N6O15	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)C(C(=O)C(C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)OCC1=CC=CC=C1)F)F)NC(=O)OCC2=CC=CC=C2	GLUBGSQJZSHRHV-FCBBYGLXSA-N	No	3.1	932.362	0
3047770	Modipafant			C34H29ClN6O3	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)N5C(=NC6=C5C=CN=C6)C	ODRYSCQFUGFOSU-SSEXGKCCSA-N	No	5.6	604.199	0
3081466	1-Deoxyfructose			C6H12O5	CC(=O)C(C(C(CO)O)O)O	IXDZFGATLNCIOI-HSUXUTPPSA-N	No	-2.6	164.068	0
87080064	2-methacryloyloxyethoxyethyl phosphorylcholine			C13H27NO7P+	CC(=C)C(=O)OCCOCCOP(=O)(O)OCC[N+](C)(C)C	YNNYTCSBXAUFND-UHFFFAOYSA-O	No	-0.3	340.153	1
135475408	Ganciclovir derivative			C28H52N5O8P	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N	CIFUMNAIKWRBHV-UHFFFAOYSA-N	No	4.9	617.355	0
101509800	TC-15			C38H28N2O2	C1=CC=C(C=C1)C(=CC2=CC=C(C=C2)N(C3=CC=CC=C3)C4=CC=C(C=C4)C=CC=C(C#N)C(=O)O)C5=CC=CC=C5	OKDRQKVTVZXVMK-TUURTHEQSA-N	No	9.8	544.215	0
9873952	EM-800			C39H47NO6	CC1=C(C(OC2=C1C=CC(=C2)OC(=O)C(C)(C)C)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)OC(=O)C(C)(C)C	OEKMGABCSLYWOP-DHUJRADRSA-N	No	8.2	625.34	0
136730	2-Methoxypyrimidine			C5H6N2O	COC1=NC=CC=N1	YLZYSVYZMDJYOT-UHFFFAOYSA-N	No	0.2	110.048	0
12937418	2-bromohexanoylurea			C7H13BrN2O2	CCCCC(C(=O)NC(=O)N)Br	UBOMGPOXNJJPEA-UHFFFAOYSA-N	No	1.9	236.016	0
101253330	ISV-SPM I			C46H78N2O14	CC1CC=CC=CC(C(CC(C(CC(CC(=O)O1)O)OC2C(C(C(C(O2)C)OC3CC(C(CO3)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	FRZOITJNKYTYLC-LBPJARCMSA-N	No	4	882.545	0
101253333	SPM I			C41H70N2O13	CC1CC=CC=CC(C(CC(C(CC(CC(=O)O1)O)OC2C(C(C(C(O2)C)OC3CC(C(CO3)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ZTGXJFUEODXVCH-ARIQUILESA-N	No	2.1	798.488	0
101253331	ISV-SPM II			C48H80N2O15	CC1CC=CC=CC(C(CC(C(CC(CC(=O)O1)OC(=O)C)OC2C(C(C(C(O2)C)OC3CC(C(CO3)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	JUQHZMAUUKRRQU-LKDIOJIHSA-N	No	4.5	924.556	0
101253334	SPM II			C43H72N2O14	CC1CC=CC=CC(C(CC(C(CC(CC(=O)O1)OC(=O)C)OC2C(C(C(C(O2)C)OC3CC(C(CO3)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ZLUDURVTQNJWLK-ADHXQPRQSA-N	No	2.7	840.498	0
101253332	ISV-SPM III			C49H82N2O15	CCC(=O)OC1CC(C(CC(C(C=CC=CCC(OC(=O)C1)C)OC2CCC(C(O2)C)N(C)C)C)CC=O)OC3C(C(C(C(O3)C)OC4CC(C(CO4)OC(=O)CC(C)C)(C)O)N(C)C)O	OHMGNSRPQPSEEC-AJVPYTNTSA-N	No	5	938.572	0
24544	Mercury(II) sulfate			HgO4S	[O-]S(=O)(=O)[O-].[Hg+2]	DOBUSJIVSSJEDA-UHFFFAOYSA-L	Yes	NA	297.922	0
53377448	ML281			C22H19N3O2S	CC(C)C1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O	HWOYIOLMBQSTQS-UHFFFAOYSA-N	No	4.3	389.12	0
40305	Fagaronine	C09438		C21H20NO4+	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C=C3)O)OC)OC)OC	OOKZVPUCASIEBL-UHFFFAOYSA-O	No	4.4	350.139	1
5284550	Dothiepin			C19H21NS	CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31	PHTUQLWOUWZIMZ-GZTJUZNOSA-N	No	4.5	295.139	0
16019996	OMFP			C21H15O8P	COC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OP(=O)(O)O)C5=CC=CC=C5C(=O)O3	QWBZNOKUBXSLRE-UHFFFAOYSA-N	No	2.4	426.05	0
9832155	CXQKEHBDUPPNRQ-UHFFFAOYSA-N			C45H48N8O5	CCC1=NC(=C(C=C1C(=O)NC(C)C(=O)NC2=CC(=CC(=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53)CO)NC(=O)N6CCN(CC6)C7=CC(=CC(=C7)C)C)OC	CXQKEHBDUPPNRQ-UHFFFAOYSA-N	No	6.3	780.375	0
135423007	Cycloprodigiosin			C20H23N3O	CC1CCCC2=C(NC(=C12)C=C3C(=CC(=N3)C4=CC=CN4)OC)C	DSHIIBUGOWQFSO-YVLHZVERSA-N	No	3.7	321.184	0
9823293	GANSTIGMINE			C22H28ClN3O3	CCC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N(C4C3(CCN(O4)C)C)C.Cl	YJGUOROPSMHRHV-DTRWSJPISA-N	Yes	NA	417.182	0
56842566	RS 17			C26H38ClN3O7S2	CC(C#C)OC(=O)NC1=CC(=CC=C1)Cl.CN(C)C(=O)NC1CCCCCCC1.COC(=O)SSC(=O)OC	RQIDEQIHXGRYBG-UHFFFAOYSA-N	Yes	NA	603.184	0
2761621	270063-39-3			C14H16ClNO2	C1=CC=C2C=C(C=CC2=C1)CC(CC(=O)O)N.Cl	BWSJJEOZKOCDCT-ZOWNYOTGSA-N	Yes	NA	265.087	0
15915085	4-hydroxyheptachlorostyrene			C8HCl7O	C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)C(=C(Cl)Cl)Cl	LRGRUQNSCFPKBR-UHFFFAOYSA-N	No	6.4	359.782	0
5385354	Fluorofumaric acid			C4H3FO4	C(=C(C(=O)O)F)C(=O)O	OISKHJXTRQPMQT-UPHRSURJSA-N	No	-0.1	134.002	0
129763	CMDA			C17H23ClN2O8S	CS(=O)(=O)OCCN(CCCl)C1=CC=C(C=C1)C(=O)NC(CCC(=O)O)C(=O)O	QVWYCTGTGHDWFQ-AWEZNQCLSA-N	No	0.8	450.086	0
101254130	4'-O-Carboxymethylequol			C17H16O5	C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCC(=O)O	MHWHTXDXXMZGGU-UHFFFAOYSA-N	No	2.9	300.1	0
29982171	R-Hydroxy Topiramate			C12H21NO9S	CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OC(O3)(C)CO)C	RWNDWLAEFHRSEG-FBHFSLSBSA-N	No	-1.9	355.094	0
29982168	S-Hydroxy Topiramate			C12H21NO9S	CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OC(O3)(C)CO)C	RWNDWLAEFHRSEG-VZSYODPGSA-N	No	-1.9	355.094	0
473085	4-amino-1-[(2S,5R)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one			C9H10FN3O3	C1=CN(C(=O)N=C1N)C2C(=CC(O2)CO)F	KXCHLAARWGPSAG-XRGYYRRGSA-N	No	-1.8	227.071	0
135402057	noc-5			C6H16N4O2	CC(C)N(CCCN)[N+](=NO)[O-]	MTIRIKBRVALRPJ-NTMALXAHSA-N	No	0.7	176.127	0
135471485	noc-5			C6H16N4O2	CC(C)N(CCCN)[N+](=NO)[O-]	MTIRIKBRVALRPJ-UHFFFAOYSA-N	No	0.7	176.127	0
1560206	AC1LTGPB			C9H8N4OS	CC(=O)C=CSC1=NC=NC2=C1NC=N2	UTZQOKLQPPYAKV-IHWYPQMZSA-N	No	0.9	220.042	0
132839	Pthiqdo			C19H21N3O	C1CN(CC2=CC=CC=C21)CC3CN=C(NO3)C4=CC=CC=C4	GWAKPCRBHTWEKQ-UHFFFAOYSA-N	No	2.6	307.168	0
5311375	L-817818			C33H36N4O3	CC(COC(=O)C(CCCCN)NC(=O)CC1=C(NC2=C1C=CC3=CC=CC=C32)C4=CC5=CC=CC=C5C=C4)N	NFVRGDRCCNEGBS-LGGPFLRQSA-N	No	5	536.279	0
15546	Chloridazon	C18570		C10H8ClN3O	C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl	WYKYKTKDBLFHCY-UHFFFAOYSA-N	No	0.8	221.036	0
14145	DICHLOFLUANID	C18820		C9H11Cl2FN2O2S2	CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl	WURGXGVFSMYFCG-UHFFFAOYSA-N	No	3.6	331.962	0
53647525	urolithin M7		HMDB0142399	C13H8O5	C1=CC2=C(C=C1O)OC(=O)C3=CC(=CC(=C23)O)O	AKJHSPSPAOUDFT-UHFFFAOYSA-N	No	2	244.037	0
444034	DIHYDROERGOCRISTINE MESYLATE	"C13168;D07833"		C36H45N5O8S	CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O	SPXACGZWWVIDGR-SPZWACKZSA-N	Yes	NA	707.299	0
131666	EM 405			C16H22ClN	CN(C)CC1=C(CCCC1)CC2=CC=C(C=C2)Cl	HYFHPRWFNLMZRE-UHFFFAOYSA-N	No	3.9	263.144	0
129711962	Iseganan hydrochloride			C78H126N30O18S4	CC(C)CC(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C2CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC1=O)CC4=CC=C(C=C4)O)C(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)N	GUCYBPFJNGVFEB-MCGAVKJQSA-N	No	-4.8	1898.875	0
5468287	cryptophycin			C35H43ClN2O8	CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C2C(O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl	PSNOPSMXOBPNNV-UKTHLTGXSA-N	No	6.2	654.271	0
9939639	Cryptophycin 52			C36H45ClN2O8	CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)CC2=CC(=C(C=C2)OC)Cl)C(C)C3C(O3)C4=CC=CC=C4	LSXOBYNBRKOTIQ-RQUBOUMQSA-N	No	6.5	668.286	0
9896488	Cryptophycin 55			C36H46Cl2N2O8	CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)CC2=CC(=C(C=C2)OC)Cl)C(C)C(C(C3=CC=CC=C3)Cl)O	MXZDFWPOJAPNJL-VIVUCZJBSA-N	No	6.8	704.263	0
5312108	Telcyta	D03351		C26H41Cl5N5O10PS	C1=CC=C(C=C1)C(C(=O)O)NC(=O)C(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)NC(=O)CCC(C(=O)O)N.Cl	NECZZOFFLFZNHL-XVGZVFJZSA-N	Yes	NA	823.072	0
6444582	TOTO 3			C53H58I4N6S2	CN1C2=CC=CC=C2SC1=CC=CC3=CC=[N+](C4=CC=CC=C34)CCC(=[N+](C)C)CCCC(=[N+](C)C)CC[N+]5=CC=C(C6=CC=CC=C65)C=CC=C7N(C8=CC=CC=C8S7)C.[I-].[I-].[I-].[I-]	JGRUGFGFHIPFGW-UHFFFAOYSA-J	Yes	NA	1350.034	0
3028410	5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one		HMDB0029226	C12H14O4	COC1=C(C=CC(=C1)CC2CCC(=O)O2)O	GCIFEQYZDROELP-UHFFFAOYSA-N	No	1.2	222.089	0
70544	1-(2,4-Dimethylphenyl)Piperazine			C12H18N2	CC1=CC(=C(C=C1)N2CCNCC2)C	RUIMBVCRNZHCRQ-UHFFFAOYSA-N	No	2.6	190.147	0
10390705	YIC-708-424			C30H34N2O4	CC1=CC(=C(C=C1)N2CCN(CC2)C(=O)C=CC3=CC(=C(C(=C3)OC)OCC4=CC=CC=C4)OC)C	WBIUGXFMHKEZKL-ACCUITESSA-N	No	5.5	486.252	0
404386	Oncocalyxone A			C17H18O5	CC12CC3=C(C=C1C(=CCC2O)CO)C(=O)C=C(C3=O)OC	MRGIIGDGPRVYJG-WBVHZDCISA-N	No	0.1	302.115	0
179332	Anisperimus			C18H39N7O3	CC(CCNCCCCNC(=O)OCC(=O)NCCCCCCN=C(N)N)N	PZDPVSFZTKORSP-OAHLLOKOSA-N	No	-0.7	401.311	0
156	5,6,7,8-tetrahydropteridine	C05650	HMDB0001216	C6H8N4	C1CNC2=NC=NC=C2N1	IDAICLIJTRXNER-UHFFFAOYSA-N	No	0.3	136.075	0
93165	Calcium bromolactobionate	D07604		C24H42Br2Ca2O24	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2].[Ca+2].[Br-].[Br-]	SPLCCDNCDMBUIX-FQBLWANUSA-J	Yes	NA	953.966	0
72491	Succinohydrazide			C4H10N4O2	C(CC(=O)NN)C(=O)NN	HCOMFAYPHBFMKU-UHFFFAOYSA-N	No	-2.8	146.08	0
19078818	putrescine amine			C4H13N3	C(CC(N)N)CN	QEXYQUPDUJHODW-UHFFFAOYSA-N	No	-1.7	103.111	0
468214	4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one			C8H11N3O3S	C1C(SC(O1)CO)N2C=CC(=NC2=O)N	RYMCFYKJDVMSIR-BQBZGAKWSA-N	No	-1.2	229.052	0
53239757	Ara1F			C15H18O8	COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(O2)O)O)O)O	BDEXCUQHBTVULQ-PQRDISFUSA-N	No	-0.2	326.1	0
18980163	PAT5A			C20H19N3O3S	C1CC(N(C1)C2=CC=CC=N2)COC3=CC=C(C=C3)C=C4C(=O)NC(=O)S4	GRLCJTHTWOJWJS-ATVHPVEESA-N	No	3.8	381.115	0
518772	Nickel tetracarbonyl			C4NiO4	[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ni]	AWDHUGLHGCVIEG-UHFFFAOYSA-N	Yes	NA	169.915	0
101244291	p-Hydroxykavain		HMDB0136947	C14H14O4	COC1=CC(=O)OC(C1)C=CC2=CC=C(C=C2)O	CVFLOSQUIGXHHW-QPJJXVBHSA-N	No	2.2	246.089	0
10243535	4'-Hydroxydehydrokawain			C14H12O4	COC1=CC(=O)OC(=C1)C=CC2=CC=C(C=C2)O	VWYHYOYHRIWSJU-QPJJXVBHSA-N	No	2.4	244.074	0
46705482	p-Hydroxy-7,8-dihydrokavain			C14H16O4	COC1=CC(=O)OC(C1)CCC2=CC=C(C=C2)O	CATKBYILMDGPTP-UHFFFAOYSA-N	No	2.4	248.105	0
16562	FLUOMETURON	C18853		C10H11F3N2O	CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F	RZILCCPWPBTYDO-UHFFFAOYSA-N	No	2.4	232.082	0
16212531	Calcium zirconate			CaO3Zr	[O-][Zr](=O)[O-].[Ca+2]	BJJVDFHQHSBAFC-UHFFFAOYSA-N	Yes	NA	177.852	0
21533336	benzothiadiazepine			C8H6N2S	C1=CC=C2C(=C1)C=CN=NS2	KAOYLRLQZXRRBD-UHFFFAOYSA-N	No	2.4	162.025	0
91810531	Amylostatin XG			C19H33NO13	CC1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)NC2C=C(C(C(C2O)O)O)CO	UMFZJPRJFORIIJ-BGDITRTQSA-N	No	-6.7	483.195	0
3037617	Biricodar			C34H41N3O7	COC1=CC(=CC(=C1OC)OC)C(=O)C(=O)N2CCCCC2C(=O)OC(CCCC3=CN=CC=C3)CCCC4=CN=CC=C4	CGVWPQOFHSAKRR-NDEPHWFRSA-N	No	5.2	603.294	0
67025	5-hydroxynaphthalene-1-sulfonic acid			C10H8O4S	C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)O	YLKCHWCYYNKADS-UHFFFAOYSA-N	No	0.9	224.014	0
44265711	CHEMBL9138			C22H21N3O	C1=CC=C2C=C(C=CC2=C1)CNC(CC3=CNC4=CC=CC=C43)C(=O)N	NDGXLFMTOPBCAY-OAQYLSRUSA-N	No	3.6	343.168	0
6918404	CS-39-L-Ser.HCl	D09787		C21H27ClN2O6	COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C(CO)N.Cl	UQNRTPFLTRZEIM-MRWUDIQNSA-N	Yes	NA	438.156	0
17803460	61775-29-9			C7H10Br2	CC1(CC1C=C(Br)Br)C	AJGDRDUWEWODJP-UHFFFAOYSA-N	No	3.9	253.913	0
132858	5-(Bromomethyl)fluorescein			C21H13BrO5	C1=CC2=C(C=C1CBr)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	OQHKPJAZGYJYTB-UHFFFAOYSA-N	No	4	423.995	0
21637539	12-Episcalaradial	C19900		C27H40O4	CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C(C(=CC4)C=O)C=O)C)C)(C)C)C	ADWFEADZGIHPDE-VYGQJASISA-N	No	6	428.293	0
129636629	carbamazine citrate			C12H15N3O8	CN1CCN(C23C1OC(=O)CC(CC(=O)O2)(C(=O)O3)O)C(=O)N	GCBOKOXGKCRITC-UHFFFAOYSA-N	No	-2.5	329.086	0
15100859	122918-25-6			C6H3BrN2	C1=CC(=NC(=C1)Br)C#N	HNEBPTAKURBYRM-UHFFFAOYSA-N	No	1.9	181.948	0
57219	S-Acetyl-N-glycylcysteamine			C8H13F3N2O4S	CC(=O)SCC[NH2+]C(=O)CN.C(=O)(C(F)(F)F)[O-]	AMQINUQUUDNBGP-UHFFFAOYSA-N	Yes	NA	290.055	0
38016	38380-04-0			C12H4Cl6	C1=CC(=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl	LKHLFUVHHXCNJH-UHFFFAOYSA-N	No	7.1	359.841	0
9973893	5-Hydroxy Vioxx			C17H14O5S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2O)C3=CC=CC=C3	NCBVUSNBLYMFPP-UHFFFAOYSA-N	No	1.7	330.056	0
135428923	EC20			C29H35N11O11S	C1=CC(=CC=C1C(=O)NC(CCC(=O)NCC(C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	RKGPQAGUQDVJHG-MHORFTMASA-N	No	-6.4	745.224	0
118984439	UNII-755SXX41RZ			C25H43N5O15	CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)N)CO)O)NC(=O)C	MXMOFDISXOBSJM-BHACDBBJSA-N	No	-8.4	653.276	0
164518	Roxifiban acetate	D05772		C23H33N5O8	CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)C2=CC=C(C=C2)C(=N)N)C(=O)OC.CC(=O)O	WDEMHBVIYZGQCD-KALLACGZSA-N	Yes	NA	507.233	0
53731828	SCHEMBL725881			C14H23N5O	C1=NC2=C(N1)C(=NC(=N2)CCCCCCCCCO)N	COKSZOPYKLRICP-UHFFFAOYSA-N	No	2.6	277.19	0
259733	Senkirkine			C19H27NO6	CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C	HPDHKHMHQGCNPE-UHFFFAOYSA-N	No	1.4	365.184	0
53297431	HYDROXYSENKIRKINE	C19435		C19H28NO7+	CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C	CRWHRMSWJOLABX-NXWCFRFGSA-N	No	-0.2	382.187	1
127404	Isamoltan			C16H22N2O2	CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O	XVTVPGKWYHWYAD-UHFFFAOYSA-N	No	2.1	274.168	0
135260	UNII-Y4G2SI35XZ	C16661		C22H29NO2	CCC(C(CC(C)NC)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	VWCUGCYZZGRKEE-UWJYYQICSA-N	No	3.8	339.22	0
8947	Disodium methylarsonate			CH3AsNa2O3	C[As](=O)([O-])[O-].[Na+].[Na+]	SDIXRDNYIMOKSG-UHFFFAOYSA-L	Yes	NA	183.909	0
11627212	o-nitrophenyloctyl ether			C28H40N2O5	C1=CC=C(C(=C1)CCCCCCCCOCCCCCCCCC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]	RYXYDEUDCVFFII-UHFFFAOYSA-N	No	9.4	484.294	0
136655506	methyl-triazenyl imidazole carboxamide			C5H8N6O	CN=NNNC(=O)C1=NC=CN1	CHSKYSRJWNHOGS-UHFFFAOYSA-N	No	0.4	168.076	0
154529	UNII-03TE67E8IR			C15H20F3N3O3S	CCS(=O)(=O)NC1=C(C=C(C=N1)C(F)(F)F)NC(=O)C2CCCCC2	TUWCZRFHNIOVTC-UHFFFAOYSA-N	No	2.7	379.118	0
19928	3-chlorobenzene-1,2-diol	C05618		C6H5ClO2	C1=CC(=C(C(=C1)Cl)O)O	GQKDZDYQXPOXEM-UHFFFAOYSA-N	No	1.9	143.998	0
437080	beta-Solamarine			C45H73NO15	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	MBWUSSKCCUMJHO-UHFFFAOYSA-N	No	1.1	867.498	0
18608234	Flupirtine gluconate	D07979		C21H29FN4O9	CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(C(C(C(C(C(=O)O)O)O)O)O)O	KTUKTXYTLNEYHO-IFWQJVLJSA-N	Yes	NA	500.192	0
124835	CHEMBL186395			C19H36O5	CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)C	DUCVQOXJVCRDDH-UHFFFAOYSA-N	No	5.6	344.256	0
10243852	CTK1C7007			C10H22N2O3S	CCCC(CCC)C(=O)NCCS(=O)(=O)N	VCMUZAAMKDRSML-UHFFFAOYSA-N	No	1.1	250.135	0
102317033	9-ONC			C36H60O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCC=O)C)C	QKNMAEQWRIBQQQ-MKQVXYPISA-N	No	10.8	540.454	0
167601	Octylglyoxal			C10H18O2	CCCCCCCCC(=O)C=O	LGDKJMXNVIFAHE-UHFFFAOYSA-N	No	3.4	170.131	0
98501	4832-16-0			C10H16O	C1CCC2C(C1)CCCC2=O	AFEFRXAPJRCTOW-UHFFFAOYSA-N	No	2.6	152.12	0
68745438	562069-47-0			C19H34N2O2	CCCCCCCCCCCCCC(=O)OC(C)N1C=CN=C1	LINNUSCVVYVOLU-UHFFFAOYSA-N	No	6.6	322.262	0
177358	AMD 473			C6H10Cl2N2Pt	CC1=CC=CC=N1.N.[Cl-].[Cl-].[Pt+2]	IIMIOEBMYPRQGU-UHFFFAOYSA-L	Yes	NA	374.987	0
136700393	343627-46-3			C44H45N7Na4O12	CCONC=CC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C(C1(C)O)N2)C=C)C)C)CCC(=NC(CC(=O)[O-])C(=O)O)[O-])CCC(=NC(CC(=O)[O-])C(=O)O)[O-])C.[Na+].[Na+].[Na+].[Na+]	MBQYAYJKGMSXQS-FNUXTSHYSA-J	Yes	NA	955.272	0
79698	3,3-Diphenylpropylamine			C15H17N	C1=CC=C(C=C1)C(CCN)C2=CC=CC=C2	KISZTEOELCMZPY-UHFFFAOYSA-N	No	3.1	211.136	0
36158	Phosphorodithioic acid, S,S-dimethyl ester			C2H7O2PS2	CSP(=O)(O)SC	DQIFTIUSYLKBOR-UHFFFAOYSA-N	No	-0.2	157.963	0
168140	DIMETHYL THIOPHOSPHATE		HMDB0061735	C2H7O3PS	COP(=S)(O)OC	WWJJVKAEQGGYHJ-UHFFFAOYSA-N	No	0.7	141.985	0
3713298	Phenylazanium			C6H8N+	C1=CC=C(C=C1)[NH3+]	PAYRUJLWNCNPSJ-UHFFFAOYSA-O	No	0.9	94.066	1
122737	DX-52-1			C19H23N3O4	CN1C2CC(C1C3CC4=C(C(N3C2C#N)CO)C(=CC=C4)OC)C(=O)O	YGWHMSNGVVTUIT-UHFFFAOYSA-N	No	-1.7	357.169	0
92211	1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide			C9H18N2O2	CC1(CC(C(N1O)(C)C)C(=O)N)C	UXDLYVBMRUIQCX-UHFFFAOYSA-N	No	0	186.137	0
6440937	Ubiquinone Q3			C24H34O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)C	XREILSQAXUAAHP-NXGXIAAHSA-N	No	6.4	386.246	0
163876	Brl-36610			C19H22FNO3	COC1=C(C=CC(=C1)OCC2CNCCC2C3=CC=C(C=C3)F)O	DTXXMQRFTUCBHG-YOEHRIQHSA-N	No	3.3	331.158	0
6324648	Sampatrilat			C26H40N4O9S	CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)C(=O)O	LPUDGHQMOAHMMF-JBACZVJFSA-N	No	-1.6	584.252	0
644279	Dichlorophenyl-ABA			C13H9Cl2NO2	C1=CC=C(C(=C1)C(=O)O)NC2=CC(=CC(=C2)Cl)Cl	FNGSQOJHNAYHAT-UHFFFAOYSA-N	No	6.2	281.001	0
101144267	Peptide T1			C30H51N11O12S3	CC(=O)NC(CCCCN)C(=O)NCC(=O)NC(CS)C(=O)NCC(=O)NC(CS)C(=O)NCC(=O)NC(CS)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)N	NEBCWPXKYLNTMS-HVTWWXFQSA-N	No	-8	853.288	0
11585346	fonsartan			C26H30K2N4O5S2	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=NCCC)[O-])C(=O)[O-])SC.[K+].[K+]	WGZNJDWXOFLZKQ-UHFFFAOYSA-L	Yes	NA	620.093	0
9958907	SCHEMBL7763027			C27H24F3N5O2S	CCC1=NC2=C(N1CC3=CC4=C(C=C3)N=C(C=C4)C5=CC=CC=C5NS(=O)(=O)C(F)(F)F)N=C(C=C2C)C	GDHVAFNGEXASMP-UHFFFAOYSA-N	No	6	539.16	0
101946685	Opipramol N-Oxide			C23H29N3O2	C1C[N+](CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)(CCO)[O-]	VASDHTJTWYZOBP-UHFFFAOYSA-N	No	3.6	379.226	0
24387	PHOSPHORUS TRICHLORIDE			Cl3P	P(Cl)(Cl)Cl	FAIAAWCVCHQXDN-UHFFFAOYSA-N	No	2.3	135.88	0
129723453	glucose acetate pyruvate			C11H16O11	CC(=O)OOC(=O)C(=O)CC1(C(C(C(C(O1)CO)O)O)O)O	ZIGHVYOYCMIYBO-OGADHKOYSA-N	No	-2.4	324.069	0
120773	Tecostanine	C09989		C11H21NO	CC1CCC2C1CN(CC2CO)C	CRVXJVHSLVEDRI-UHFFFAOYSA-N	No	1.8	183.162	0
50925403	Myocet			C33H37NO18	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	INEKNBHAPBIAFK-RUELKSSGSA-N	Yes	NA	735.201	0
195769	134773-19-6			C54H66N4O17	CCOC(=O)CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)CC(=O)OCC)CCC(=O)OCC)CC(=O)OO)CCC(=O)OCC)CC(=O)OCC)CCC(=O)OCC)CC(=O)OCC	KLYCXBRBYHTKKX-UHFFFAOYSA-N	No	3.7	1042.442	0
5282384	Gatifloxacin sesquihydrate	D00589		C38H50F2N6O11	CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.O.O.O	RMJMZKDEVNTXHE-UHFFFAOYSA-N	Yes	NA	804.351	0
11159636	garosamine			C7H15NO4	CC1(COC(C(C1NC)O)O)O	VXWORWYFOFDZLY-FYBJJZIISA-N	No	-2.1	177.1	0
9897695	Thymoctonan			C43H67N9O13	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)O)N	NYJVPTKMDYSZDU-MRNVWEPHSA-N	No	-4.5	917.486	0
11382492	MK2a Inhibitor			C22H20FNO2	C1=CC=C(C(=C1)C2=CC=C(C=C2)CCCC(=O)NC3=CC=C(C=C3)O)F	ODYAQBDIXCVKAE-UHFFFAOYSA-N	No	4.7	349.148	0
54707177	Lymecycline	D06884	HMDB0014401	C29H38N4O10	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCCC(C(=O)O)N)N(C)C)O	PZTCVADFMACKLU-UEPZRUIBSA-N	No	-4.4	602.259	0
6439899	Agelasine B			C26H40N5+	CC1CCC2(C(C1(C)CCC(=CCN3C=[N+](C4=C3C(=NC=N4)N)C)C)CCC=C2C)C	YCSGSEAQYPDNAQ-FGOPRVDBSA-N	No	6.4	422.328	1
13596	1-methylpyridin-1-ium iodide			C6H8IN	C[N+]1=CC=CC=C1.[I-]	HLNJFEXZDGURGZ-UHFFFAOYSA-M	Yes	NA	220.97	0
60858	Mdl 100907			C22H28FNO3	COC1=CC=CC(=C1OC)C(C2CCN(CC2)CCC3=CC=C(C=C3)F)O	HXTGXYRHXAGCFP-UHFFFAOYSA-N	No	3.9	373.205	0
171334	54322-38-2			C16H18O7	CC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=CC(=O)O3)C)O)O)O	CQKHENXHLAUMBH-CRLRYRHBSA-N	No	-0.3	322.105	0
136245199	Trehazolin			C13H22N2O10	C(C1C(C(C(C(O1)N=C2NC3C(O2)C(C(C3(CO)O)O)O)O)O)O)O	NRKVPNOUINUNKY-UXTOMXPUSA-N	No	-4.6	366.127	0
168691	3-(3,5-Dichlorophenyl)imidazolidine-2,4-dione			C9H6Cl2N2O2	C1C(=O)N(C(=O)N1)C2=CC(=CC(=C2)Cl)Cl	OGCORJSEYZKHIN-UHFFFAOYSA-N	No	2.1	243.981	0
11994510	27387-90-2			C10H8Cl2N2O2	CN1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl	JFMOAIVHTYQOKA-UHFFFAOYSA-N	No	2.1	257.996	0
65936	Iganidipine			C28H38N4O6	CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN2CCN(CC2)CC=C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	QBTSPDQKRVMTRU-UHFFFAOYSA-N	No	4.2	526.279	0
91435500	2-amino-dihydro-6-methyl-4h-1,3-thiazine			C5H10N2S	CC1=CCNC(S1)N	SQWROJNVBVOUAU-UHFFFAOYSA-N	No	0.1	130.056	0
16173	6H-benzo[c]chromen-6-one			C13H8O2	C1=CC=C2C(=C1)C3=CC=CC=C3OC2=O	TVKNXKLYVUVOCV-UHFFFAOYSA-N	No	3	196.052	0
140048	Allyl methyl sulfone		HMDB0112255	C4H8O2S	CS(=O)(=O)CC=C	WOPDMJYIAAXDMN-UHFFFAOYSA-N	No	0.2	120.025	0
129673608	docosohexanoic acid			C34H66O4	CCCCC(CCCCCCCCCCCCCCCCCCCCCCC(CCCC)C(=O)O)C(=O)O	RZIRBMRQKYYDCT-UHFFFAOYSA-N	No	14.3	538.496	0
6696	3-Bromobenzanthrone			C17H9BrO	C1=CC=C2C(=C1)C3=C4C(=C(C=C3)Br)C=CC=C4C2=O	WVECFEIAZAKUNF-UHFFFAOYSA-N	No	5	307.984	0
69158	2-(2-Aminobenzamido)benzoic acid			C14H12N2O3	C1=CC=C(C(=C1)C(=O)NC2=CC=CC=C2C(=O)O)N	FECNOIODIVNEKI-UHFFFAOYSA-N	No	3.4	256.085	0
2724410	UNII-PI1MQT4UOZ			C20H26N3S+	CCN(CC)C1=CC2=C(C=C1)N=C3C=CC(=[N+](CC)CC)C=C3S2	JXBCJUPBVRELNY-UHFFFAOYSA-N	No	3.6	340.185	1
10472784	SCHEMBL9571100		HMDB0060832	C15H17F3N2O4	C1CC(NC(=O)C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F	OIOMUGZSHNAEMH-UHFFFAOYSA-N	No	1.7	346.114	0
13932543	LAMPA			C20H25N3O	CCCN(C)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	CZRJGQXHVRNZRZ-RDTXWAMCSA-N	No	3.1	323.2	0
499952	Phorbol 12-acetate			C22H30O7	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)OC(=O)C	NVKVYBPQQUTLSY-RPCQODIISA-N	No	-0.3	406.199	0
16131335	Triacetyl-beta-cyclodextrin			C84H112O56	CC(=O)OCC1C2C(C(C(O1)OC3C(OC(C(C3OC(=O)C)OC(=O)C)OC4C(OC(C(C4OC(=O)C)OC(=O)C)OC5C(OC(C(C5OC(=O)C)OC(=O)C)OC6C(OC(C(C6OC(=O)C)OC(=O)C)OC7C(OC(C(C7OC(=O)C)OC(=O)C)OC8C(OC(O2)C(C8OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C	NOPKOJDDVCBPTP-XEHVGNMASA-N	No	-3	2016.592	0
69803	Diethyl acetylenedicarboxylate			C8H10O4	CCOC(=O)C#CC(=O)OCC	STRNXFOUBFLVIN-UHFFFAOYSA-N	No	1.5	170.058	0
71316261	352457-32-0			C8H11N5O2	CC1=NC(=C(C(=O)N1)NC2=NCCN2)O	SRLOQTXGPAIGCN-UHFFFAOYSA-N	No	-2	209.091	0
18743	Mepiquat			C7H16N+	C[N+]1(CCCCC1)C	NNCAWEWCFVZOGF-UHFFFAOYSA-N	No	1.1	114.128	1
62781	Mepiquat chloride	C18475		C7H16ClN	C[N+]1(CCCCC1)C.[Cl-]	VHOVSQVSAAQANU-UHFFFAOYSA-M	Yes	NA	149.097	0
168833	28767-75-1			C8H10N4O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCN	AIUKPEQJKQUQKZ-UHFFFAOYSA-N	No	1.3	226.07	0
39424	Difenzoquat methyl sulfate			C18H20N2O4S	CN1C(=CC(=[N+]1C)C2=CC=CC=C2)C3=CC=CC=C3.COS(=O)(=O)[O-]	XQEMNBNCQVQXMO-UHFFFAOYSA-M	Yes	NA	360.114	0
129848315	dioleoylphosphoethanolamine			C38H72NO6P	CCCCCCCCC=CCCCCCCCC(=O)OP(=O)(OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	GXIBDMYNXXCHFL-CLFAGFIQSA-N	No	13.6	669.51	0
133065671	Acetyl kitasamycin			C43H69NO16	CCCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)OC(=O)C)OC3C(CC(C(C=CC=CCC(OC(=O)CC(C3OC)OC(=O)C)C)O)C)CC=O)C)C	YAQOKDYFTLGDSF-HWYPZJCRSA-N	No	3.1	855.462	0
15942748	Cefathiamidine			C19H28N4O6S2	CC(C)NC(=NC(C)C)SCC(=O)NC1C2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O	JYXACOFERDBGGQ-RHSMWYFYSA-N	No	0.5	472.145	0
71661804	UNII-H15GT9J2LB			C19H31Cl2N3O5	CCOC1=CC(=CC2=C1C3=C(CCCN3)C(=O)N2)CN4CCOCC4.O.O.Cl.Cl	RYWIWBIJBCNLMR-UHFFFAOYSA-N	Yes	NA	451.164	0
122522051	OBE022			C30H34FN3O5S2	CC(C)C(C(=O)OCCC(C1=CC=C(C=C1)F)NC(=O)C2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N	UUIBKACUTXYSAK-YCVJPRETSA-N	No	4.9	599.192	0
46700756	Prexasertib			C18H19N7O2	COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N	DOTGPNHGTYJDEP-UHFFFAOYSA-N	No	1.4	365.16	0
656446	2-hydroxy-3-sulfopropanoic acid	C16069		C3H6O6S	C(C(C(=O)O)O)S(=O)(=O)O	CQQGIWJSICOUON-UHFFFAOYSA-N	No	-1.9	169.989	0
6971	2-Acetamidobenzoic acid	C06332		C9H9NO3	CC(=O)NC1=CC=CC=C1C(=O)O	QSACCXVHEVWNMX-UHFFFAOYSA-N	No	1.9	179.058	0
10429233	dihydrocurcumin		"HMDB0031552;HMDB0141228"	C21H22O6	COC1=C(C=CC(=C1)CCC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O	MUYJSOCNDLUHPJ-XVNBXDOJSA-N	No	3	370.142	0
91162838	2-[(methoxycarbonyl)methoxy]ethyl methacrylate			C9H14O5	CC(=C)C(=O)OCCOCC(=O)OC	INMXHIJLCQOYOT-UHFFFAOYSA-N	No	0.9	202.084	0
54761306	AZD6738			C20H24N6O2S	CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4	OHUHVTCQTUDPIJ-JYCIKRDWSA-N	No	2.6	412.168	0
24721416	Gallic acid monohydrate			C7H8O6	C1=C(C=C(C(=C1O)O)O)C(=O)O.O	IUTKPPDDLYYMBE-UHFFFAOYSA-N	Yes	NA	188.032	0
128831	CK 17			C17H15BrN2OS	CC1(CSC(=NC2=CC=CC=C2)N(C1=O)C3=CC=CC=C3)Br	ASZBPWIGUHLPML-UHFFFAOYSA-N	No	4.6	374.009	0
128859	3-Oxooctanoic acid		HMDB0010721	C8H14O3	CCCCCC(=O)CC(=O)O	FWNRRWJFOZIGQZ-UHFFFAOYSA-N	No	1.6	158.094	0
15110021	12-Hydroxyheptadecanoic acid		HMDB0061663	C17H34O3	CCCCCC(CCCCCCCCCCC(=O)O)O	UGNYDWLENCPIBP-UHFFFAOYSA-N	No	5.8	286.251	0
71737672	CHEMBL3329755			C23H25F3N4O3S	CCN(CC1=CC=CC=C1C(F)(F)F)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NN=C4	FJPQEOQGIZSLES-UHFFFAOYSA-N	No	3.4	494.16	0
100968221	6''-O-Xylosyltectoridin			C27H30O15	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O	MCYJIRFKDCXYCX-YUPZTAPUSA-N	No	-1.2	594.158	0
129633920	cholesterol ketone			C28H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(C(=C=O)CC(C4)O)C)C	ZQNGUPFEVCOYME-HHMDLNJQSA-N	No	8.2	412.334	0
2725101	CALIX[5]ARENE			C35H30O5	C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=CC=CC(=C5O)CC6=CC=CC1=C6O)O)O)O	QEUBHEGFPPTWLY-UHFFFAOYSA-N	No	7.8	530.209	0
76073169	SR9243			C31H32BrNO4S2	CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CCC2=CC(=CC=C2)Br)CC3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)C)C	FYQFEJFTCLKXTQ-UHFFFAOYSA-N	No	7.2	625.096	0
185987	Cobalt tungsten carbide			CH4CoW	C.[Co].[W]	COLZOALRRSURNK-UHFFFAOYSA-N	Yes	NA	258.915	0
25058047	3,7-Bis(2-hydroxyethyl)icaritin			C25H28O8	CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)OCCO)C3=CC=C(C=C3)OC)O)OCCO)C	WTJGVHRGWYENBZ-UHFFFAOYSA-N	No	4.1	456.178	0
5317139	Z-6,7-Epoxyligustilide			C12H14O3	CCCC=C1C2=C(C3C(O3)CC2)C(=O)O1	ZCTBULGQERTBEG-YWEYNIOJSA-N	No	1.5	206.094	0
42628503	ALW-II-41-27			C32H32F3N5O2S	CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C4=CN=CC(=C4)C5=CC=CS5)C(F)(F)F	HYWXBDQAYLPMIX-UHFFFAOYSA-N	No	5.1	607.223	0
66607641	bipyrazole			C6H4N4	C1=CN=NC1=C2C=CN=N2	YGAILVDTGIMZAB-UHFFFAOYSA-N	No	1.2	132.044	0
20056131	maoecrystal A			C22H28O6	CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)C(C4C35COC(C4(C)C)CC5=O)O	DCULYKVTBAXAER-XETVFITMSA-N	No	0.9	388.189	0
4386676	6-(Piperidine-1-sulfonyl)-benzothiazol-2-ylamine			C12H15N3O2S2	C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)N	ZKIZHBKUIJEGEO-UHFFFAOYSA-N	No	2	297.061	0
102678	Alexidine dihydrochloride			C26H58Cl2N10	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N.Cl.Cl	BRJJFBHTDVWTCJ-UHFFFAOYSA-N	Yes	NA	580.422	0
23503278	56955-12-5			C2H8O2S	CS(=O)C.O	PGXWDLGWMQIXDT-UHFFFAOYSA-N	Yes	NA	96.025	0
72941980	UNII-74K9WYK0N5			C28H44N10O12S2	CC(C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CS)N	PBMDUICGBHXMTM-ABEVXSGRSA-N	No	-7.6	776.258	0
69287	Glycerol trivalerate			C18H32O6	CCCCC(=O)OCC(COC(=O)CCCC)OC(=O)CCCC	PZJLFHDNXGAZHU-UHFFFAOYSA-N	No	4.1	344.22	0
71587863	UNII-4G1MLN2EKF			C6H14MgO8	CC(C(=O)[O-])O.CC(C(=O)[O-])O.O.O.[Mg+2]	KSHMINBVGAHXNS-PXYKVGKMSA-L	Yes	NA	238.054	0
71587589	Magnesium lactate dihydrate			C6H14MgO8	CC(C(=O)[O-])O.CC(C(=O)[O-])O.O.O.[Mg+2]	KSHMINBVGAHXNS-UHFFFAOYSA-L	Yes	NA	238.054	0
77146427	docosahexaenoyl glycerol			C25H38O4	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)C(C(CO)O)O	YUQDBXCOIIGDOT-UHFFFAOYSA-N	No	6.3	402.277	0
131801119	Biotin-16-dUTP			C32H52N7O18P3S	C1C(C(OC1N2C=C(C(=O)NC2=O)C=CCNC(=O)CCCCCNC(=O)CCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	APUCJHHBLIXMRI-YGXOHKNQSA-N	No	-4.9	947.23	0
6484228	Thiomorpholine 1,1-dioxide			C4H9NO2S	C1CS(=O)(=O)CCN1	NDOVLWQBFFJETK-UHFFFAOYSA-N	No	-1.1	135.035	0
164146	Cassiaside			C20H20O9	CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)OC4C(C(C(C(O4)CO)O)O)O	SBVZTBIAKFTNIJ-CZNQJBLBSA-N	No	1.2	404.111	0
503733	Rubrofusarin gentiobioside			C27H32O15	CC1=CC(=O)C2=C(O1)C=C3C=C(C=C(C3=C2O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC	JIBJMBHKGBDCPN-IJTBWITGSA-N	No	-1	596.174	0
75487596	Bis(glycinato-N,O)magnesium			C4H8MgN2O4	C(C(=O)[O-])N.C(C(=O)[O-])N.[Mg+2]	AACACXATQSKRQG-UHFFFAOYSA-L	Yes	NA	172.033	0
12312963	1,4-Diazepine			C5H6N2	C1=CNC=CN=C1	POXWDTQUDZUOGP-UHFFFAOYSA-N	No	-0.2	94.053	0
227829	Guaiol	C09676		C15H26O	CC1CCC(CC2=C1CCC2C)C(C)(C)O	TWVJWDMOZJXUID-SDDRHHMPSA-N	No	3.1	222.198	0
6453234	5,6-Epoxycholesterol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C	PRYIJAGAEJZDBO-XXGHXXDPSA-N	No	8	402.35	0
147412	Hexahydrohippurate			C9H15NO3	C1CCC(CC1)C(=O)NCC(=O)O	ROXXNENGCGLRSW-UHFFFAOYSA-N	No	1.2	185.105	0
85476	(Bromomethyl)chlorodimethylsilane			C3H8BrClSi	C[Si](C)(CBr)Cl	CAURZYXCQQWBJO-UHFFFAOYSA-N	No	NA	185.927	0
160771	Curcumol			C15H24O2	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C	QRMPRVXWPCLVNI-XIQJJJERSA-N	No	2.8	236.178	0
9914614	173357-17-0			C18H22N7NaO10	CC1=NC=C(N1CCOC(=O)CN(CC(=O)[O-])CC(=O)OCCN2C(=NC=C2[N+](=O)[O-])C)[N+](=O)[O-].[Na+]	FWYUJENICVGSJH-UHFFFAOYSA-M	Yes	NA	519.133	0
9914615	298688-51-4			C18H23N7O10	CC1=NC=C(N1CCOC(=O)CN(CC(=O)O)CC(=O)OCCN2C(=NC=C2[N+](=O)[O-])C)[N+](=O)[O-]	AWSWJRUMDBPELJ-UHFFFAOYSA-N	No	-2	497.151	0
61099	2-METHYL-1,3-PENTANEDIOL			C6H14O2	CCC(C(C)CO)O	SPXWGAHNKXLXAP-UHFFFAOYSA-N	No	0.6	118.099	0
91807643	dioxythiophene			C4H6O2S	C1=CS(C=C1)(O)O	XPCJOGLFQUOUCX-UHFFFAOYSA-N	No	0.5	118.009	0
402923	trans-HR22C16			C23H23N3O3	CCCCN1C(=O)C2CC3=C(C(N2C1=O)C4=CC(=CC=C4)O)NC5=CC=CC=C35	IDGCPAFIELNTPI-UHFFFAOYSA-N	No	3.6	389.174	0
21226	1,10-Phenanthroline hydrate			C12H10N2O	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.O	PPQJCISYYXZCAE-UHFFFAOYSA-N	Yes	NA	198.079	0
46199646	VX-661	D11041		C26H27F3N2O6	CC(C)(CO)C1=CC2=CC(=C(C=C2N1CC(CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F	MJUVRTYWUMPBTR-MRXNPFEDSA-N	No	2.9	520.182	0
4452466	AC1NAIGZ			C16H6O12S4-4	C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]	CZLSHVQVNDDHDQ-UHFFFAOYSA-J	No	-0.3	517.874	-4
132281131	carbon-1,3,6,8-pyrenetetrasulfonate			C17H6O12S4	C1=CC2=C3C4=C5C=C2S(=O)(=O)OC6(OS(=O)(=O)C7=CC(=C(C3=C71)C=C4)S(=O)(=O)O6)OS5(=O)=O	OALSOCIQIPAGLN-UHFFFAOYSA-N	No	1.7	529.874	0
18320	Eastozone 33			C20H36N2	CC(C)CCC(C)NC1=CC=C(C=C1)NC(C)CCC(C)C	ZJNLYGOUHDJHMG-UHFFFAOYSA-N	No	6.8	304.288	0
3033985	Meclonazepam			C16H12ClN3O3	CC1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl	LMUVYJCAFWGNSY-VIFPVBQESA-N	No	2.7	329.057	0
25154867	PF-3845			C24H23F3N4O2	C1CN(CCC1CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=CN=CC=C4	NBOJHRYUGLRASX-UHFFFAOYSA-N	No	4.4	456.177	0
16219042	Benzamidine hydrochloride hydrate			C7H11ClN2O	C1=CC=C(C=C1)C(=N)N.O.Cl	BQVJCMMLDJPBFZ-UHFFFAOYSA-N	Yes	NA	174.056	0
22932	BIS(2-ETHYLHEXYL) TEREPHTHALATE			C24H38O4	CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC	RWPICVVBGZBXNA-UHFFFAOYSA-N	No	7.4	390.277	0
9543611	4,7,10,13-hexadecatetraenoic acid			C16H26O2	CCC=CCCCCC=CCC=CCCC(=O)O	YCKJXDKTCUJPDD-ZRXPTQEJSA-N	No	4.7	250.193	0
71752879	3-O-Acetyltylosin			C48H79NO18	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)OC(=O)C)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	SXJMWODQOMKONK-AXZSYZCLSA-N	No	1.6	957.53	0
11051006	12ADT	C21579		C42H67NO12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCN)(C(C(=O)O3)(C)O)O	WNSURESAHPHVLD-POZSJJTMSA-N	No	6.1	777.466	0
22298372	Fertaric acid		HMDB0029199	C14H14O9	COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O	XIWXUSFCUBAMFH-HWKANZROSA-N	No	0.4	326.064	0
456390	Halofuginone			C16H17BrClN3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O	LVASCWIMLIKXLA-CABCVRRESA-N	No	1.4	413.014	0
2757978	3-CYANOPROPYLTRIMETHOXYSILANE			C7H15NO3Si	CO[Si](CCCC#N)(OC)OC	FPJPAIQDDFIEKJ-UHFFFAOYSA-N	No	NA	189.082	0
18916325	Decatrienoic acid			C10H14O2	CCCC=CC=CC=CC(=O)O	FELONIKRCJBDIO-ZAJAATJQSA-N	No	2.9	166.099	0
27423	TRIMETHYLOLPROPANE TRIACRYLATE	C14537		C15H20O6	CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	DAKWPKUUDNSNPN-UHFFFAOYSA-N	No	2.7	296.126	0
64292327	AKOS013614025			C13H19N5	C1=CC=C(C=C1)C2=NN(N=N2)CCCCCCN	KDZKLUWPFHPIDC-UHFFFAOYSA-N	No	2.2	245.164	0
53483638	AKOS011737149			C11H15N5	C1=CC=C(C=C1)C2=NN(N=N2)CCCCN	NDXPOQUFWHKSRQ-UHFFFAOYSA-N	No	1.5	217.133	0
2499	Enantio-PAF C-16			C26H54NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	HVAUUPRFYPCOCA-UHFFFAOYSA-N	No	6.5	523.364	0
252380	Methylstenbolone	C15012		C21H32O2	CC1=CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=O)C	TVTSDURKYARCML-IYRCEVNGSA-N	No	4.5	316.24	0
237186	Methasterone	C15099		C21H34O2	CC1CC2(C(CCC3C2CCC4(C3CCC4(C)O)C)CC1=O)C	QCWCXSMWLJFBNM-FOVYBZIDSA-N	No	4.5	318.256	0
89522394	Volixibat potassium			C38H50KN3O12S2	CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC(=CC=C3)NC(=O)NC4C(C(C(C(O4)COS(=O)(=O)[O-])O)OCC5=CC=CC=C5)O)CC.[K+]	CJMKTEIIPMBTJB-DXFHJFHKSA-M	Yes	NA	843.247	0
129717711	sarcosine formate			C4H7NO4	CNCC(=O)OOC=O	BKHLHICEWQLHTQ-UHFFFAOYSA-N	No	-0.2	133.038	0
297589	PD 146176			C15H11NS	C1C2=C(C3=CC=CC=C3S1)NC4=CC=CC=C24	ZGOOPZVQMLHPFM-UHFFFAOYSA-N	No	3.8	237.061	0
3044787	Trisulfide, dicyano-			C2N2S3	C(#N)SSSC#N	MIZBWIBHGBTKCY-UHFFFAOYSA-N	No	1.5	147.922	0
18772493	MTP-1			C19H17F4NO	CCC1CN(C(=O)C1C2=CC(=CC=C2)F)C3=CC=CC(=C3)C(F)(F)F	BOYAYDCAQXMQSM-UHFFFAOYSA-N	No	4.8	351.125	0
86277887	SAFit2			C46H62N2O10	COC1=C(C=C(C=C1)CCC(C2=CC(=CC=C2)OCCN3CCOCC3)OC(=O)C4CCCCN4C(=O)C(C5CCCCC5)C6=CC(=C(C(=C6)OC)OC)OC)OC	ZDBWLRLGUBSLPG-FDHYQTMZSA-N	No	8.2	802.44	0
9878646	5'-Hydroxy Thalidomide		HMDB0013870	C13H10N2O5	C1C(C(=O)NC(=O)C1O)N2C(=O)C3=CC=CC=C3C2=O	HHTOWVWIVBSOKC-UHFFFAOYSA-N	No	-0.2	274.059	0
5321435	Spinacetin		HMDB0030587	C17H14O8	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O)OC)O)O)O	XWIDINOKCRFVHQ-UHFFFAOYSA-N	No	2.5	346.069	0
75959	2-Pyridylacetonitrile			C7H6N2	C1=CC=NC(=C1)CC#N	UKVQBONVSSLJBB-UHFFFAOYSA-N	No	0.6	118.053	0
94777	Etofesalamide			C15H15NO3	CCOC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O	AVEUZYHDYBJRPU-UHFFFAOYSA-N	No	3.6	257.105	0
5319116	Luteolin 4'-O-glucoside			C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	UHNXUSWGOJMEFO-QNDFHXLGSA-N	No	0.5	448.101	0
7024	3,5-Dibromo-2-hydroxybenzaldehyde			C7H4Br2O2	C1=C(C=C(C(=C1Br)O)C=O)Br	JHZOXYGFQMROFJ-UHFFFAOYSA-N	No	3	279.856	0
134732	Creatine HCl			C4H10ClN3O2	CN(CC(=O)O)C(=N)N.Cl	DGOAYHVIVJYHKU-UHFFFAOYSA-N	Yes	NA	167.046	0
91508	alpha-Pinene oxide		HMDB0003667	C10H16O	CC1(C2CC1C3(C(C2)O3)C)C	NQFUSWIGRKFAHK-UHFFFAOYSA-N	No	2.1	152.12	0
2582	Carpronium			C8H18NO2+	C[N+](C)(C)CCCC(=O)OC	XQSLKIBWQSTAGK-UHFFFAOYSA-N	No	0.8	160.134	1
25804	carpronium chloride	D01175		C8H18ClNO2	C[N+](C)(C)CCCC(=O)OC.[Cl-]	RZMKWKZIJJNSLQ-UHFFFAOYSA-M	Yes	NA	195.103	0
9895762	DPC602			C25H20F4N4O3S	CS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)F	ZLUOAFAJSUPHOG-UHFFFAOYSA-N	No	3.8	532.119	0
33014	Talsupram			C20H25NS	CC1(C2=CC=CC=C2C(S1)(CCCNC)C3=CC=CC=C3)C	FKHYYOUFMJBLAF-UHFFFAOYSA-N	No	4.3	311.171	0
10327	PHTHALAN			C8H8O	C1C2=CC=CC=C2CO1	SFLGSKRGOWRGBR-UHFFFAOYSA-N	No	1.8	120.058	0
31370	1-Chloro-2-propanol			C3H7ClO	CC(CCl)O	YYTSGNJTASLUOY-UHFFFAOYSA-N	No	0.6	94.019	0
6566	2-Chloropropan-1-ol		HMDB0031335	C3H7ClO	CC(CO)Cl	VZIQXGLTRZLBEX-UHFFFAOYSA-N	No	0.6	94.019	0
688064	Chirald			C19H25NO	CC(CN(C)C)C(CC1=CC=CC=C1)(C2=CC=CC=C2)O	INTCGJHAECYOBW-APWZRJJASA-N	No	3.7	283.194	0
134827036	Ile-Lys-Tyr-Glu-Lys			C32H53N7O9	CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)N	WQEOKNGTDCOAAA-BSGMKUPESA-N	No	-6.5	679.39	0
2890	215923-54-9			C14H17NO3	C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCCO3	LJUNPHMOGNFFOS-UHFFFAOYSA-N	No	1.1	247.121	0
9836019	glutaminylarginine			C11H22N6O4	C(CC(C(=O)O)NC(=O)C(CCC(=O)N)N)CN=C(N)N	OPINTGHFESTVAX-UHFFFAOYSA-N	No	-5.6	302.17	0
7868	Diisobutylene			C8H16	CC(=C)CC(C)(C)C	FXNDIJDIPNCZQJ-UHFFFAOYSA-N	No	3.7	112.125	0
74116	3-METHOXY-1-PROPANOL			C4H10O2	COCCCO	JDFDHBSESGTDAL-UHFFFAOYSA-N	No	-0.2	90.068	0
92209	2-Methoxypropanoic acid			C4H8O3	CC(C(=O)O)OC	ICPWFHKNYYRBSZ-UHFFFAOYSA-N	No	0.1	104.047	0
6918271	Heptaplatin			C11H22N2O6Pt	CC(C)C1OC(C(O1)CN)CN.C(C(=O)O)C(=O)O.[Pt]	AINAHBKLRQMAFW-GPJOBVNKSA-N	Yes	NA	473.113	0
13283	838-88-0	C19260		C15H18N2	CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N	WECDUOXQLAIPQW-UHFFFAOYSA-N	No	2.6	226.147	0
90936267	4-hydroxy-3-nitrophenyl acetyl succinimide			C12H10N2O6	CC(=O)C1(CC(=O)NC1=O)C2=CC(=C(C=C2)O)[N+](=O)[O-]	KMQCYBJXMXUSPL-UHFFFAOYSA-N	No	0.4	278.054	0
126530	NP-O-Succinimide			C12H10N2O7	C1CC(=O)N(C1=O)OC(=O)CC2=CC(=C(C=C2)O)[N+](=O)[O-]	WXEZCVSZMLAVNV-UHFFFAOYSA-N	No	0.8	294.049	0
73868	58458-14-3			C8H5F3N2	C1=CC(=C(C(=C1)C(F)(F)F)N)C#N	UHOSMRSMWHLHJO-UHFFFAOYSA-N	No	2.4	186.04	0
9862975	Isostearyl glyceryl ether			C21H44O3	CC(C)CCCCCCCCCCCCCCCOCC(CO)O	JAUFWPNLLLUYNV-UHFFFAOYSA-N	No	7.3	344.329	0
9866368	284464-77-3			C18H28N4O5S	CCCCCNC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NC2CCCCC2	WNIPBGJWMANRGA-UHFFFAOYSA-N	No	4.5	412.178	0
3247761	BM-531			C17H26N4O5S	CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NC2CCCCC2	LBAPYVMLNHDSLS-UHFFFAOYSA-N	No	3.7	398.162	0
10320624	gamma-Tocopheryl quinone		HMDB0033998	C28H48O3	CC1=C(C(=O)C(=CC1=O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C	XEXGHDCZBILZDD-UHFFFAOYSA-N	No	8.4	432.36	0
134827030	H-Asn-Arg-Val-Tyr-Ile-His-Pro-Phe-Thr-Leu-OH			C60H90N16O14	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)N	PYRJEVGHPSPRKP-LFERDHBCSA-N	No	-2.1	1258.682	0
17209	6-Dehydrotestosterone			C19H26O2	CC12CCC3C(C1CCC2O)C=CC4=CC(=O)CCC34C	UMDCOKNNLDEKJB-DYKIIFRCSA-N	No	2.2	286.193	0
389644	2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid			C22H30O2S	CC(=CCCC(=CCCC(=CCSC1=CC=CC=C1C(=O)O)C)C)C	WUILNKCFCLNXOK-UHFFFAOYSA-N	No	7.2	358.197	0
53734062	r-(+)-8-hydroxydipropylaminotetralin			C16H25NO	CCCN(CCC)C1CCCC2=C1C(=CC=C2)O	CPXKXLSFUJLYFN-CQSZACIVSA-N	No	4	247.194	0
129849483	r-(+)-8-hydroxydipropylaminotetralin hydrobromide			C16H26BrNO	CCCN(CCC)C1CCCC2=C1C(=CC=C2)O.Br	XQASVZRNPHIUJC-PFEQFJNWSA-N	Yes	NA	327.12	0
6418	2,2-Dichloropropionic acid	C18600		C3H4Cl2O2	CC(C(=O)O)(Cl)Cl	NDUPDOJHUQKPAG-UHFFFAOYSA-N	No	1.3	141.959	0
10084756	82212-14-4			C7H7ClN6O2S	C1=C(C(=CC(=C1S(=O)(=O)N)Cl)N)C2=NNN=N2	OKHJHVJXPHYALI-UHFFFAOYSA-N	No	-0.4	274.004	0
2734158	Sucrose monodecanoate			C22H40O12	CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O	STVGXWVWPOLILC-LUQRLMJOSA-N	No	0.4	496.252	0
9916325	Patent blue V sodium salt			C27H31N2NaO7S2	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+]	PMLFOMWMYRKZRF-UHFFFAOYSA-M	Yes	NA	582.147	0
10091572	CHEMBL550526			C25H42N2O	CCCCCCCCCCN1CCC2=C1C(=C(C=C2C)C)NC(=O)C(C)(C)C	AEFXXBQXPTWJJO-UHFFFAOYSA-N	No	7.9	386.33	0
11896	2,4-DIBROMOBENZOIC ACID			C7H4Br2O2	C1=CC(=C(C=C1Br)Br)C(=O)O	NAGGYODWMPFKJQ-UHFFFAOYSA-N	No	2.9	279.856	0
2990	dephostatin			C7H8N2O3	CN(C1=C(C=CC(=C1)O)O)N=O	HCJOLYFWJWJPTJ-UHFFFAOYSA-N	No	1	168.053	0
22356017	benzodiazecine			C12H10N2	C1=CC=CN=NC2=CC=CC=C2C=C1	SMFJDLBOOCELOC-UHFFFAOYSA-N	No	2.2	182.084	0
62493	Pivaloyl chloride			C5H9ClO	CC(C)(C)C(=O)Cl	JVSFQJZRHXAUGT-UHFFFAOYSA-N	No	2.2	120.034	0
12938	Benzobarbital			C19H16N2O4	CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3	QMOWPJIFTHVQMB-UHFFFAOYSA-N	No	3.3	336.111	0
129377	Halonal			C19H15FN2O4	CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2F)C3=CC=CC=C3	XRWBYGPMIPXHBK-UHFFFAOYSA-N	No	3.4	354.102	0
9833954	99906-66-8			AlTiV	[Al].[Ti].[V]	GDAKJZDZIXHMSC-UHFFFAOYSA-N	Yes	NA	125.873	0
86606992	acetic acid sodium hydroxide			C2H5NaO3	CC(=O)O.[OH-].[Na+]	DGPIGKCOQYBCJH-UHFFFAOYSA-M	Yes	NA	100.014	0
12235228	threo-9,10-Dihydroxystearic acid	C08314		C18H36O4	CCCCCCCCC(C(CCCCCCCC(=O)O)O)O	VACHUYIREGFMSP-IAGOWNOFSA-N	No	5.1	316.261	0
95866	methoxyurea			C2H6N2O2	CONC(=O)N	JOHLTMWXHJLNDE-UHFFFAOYSA-N	No	-1	90.043	0
54441343	N-(3-oxododecanoyl)-L-homoserine			C16H29NO5	CCCCCCCCCC(=O)CC(=O)NC(CCO)C(=O)O	WOIAAVJAGKBTTQ-AWEZNQCLSA-N	No	2.8	315.205	0
91056093	4-(2-carboxyethylthio)cortisol			C24H34O7S	CC12CCC(=O)C(=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)SCCC(=O)O	XUXUPWQOVRFGOR-MZCPSODSSA-N	No	1.8	466.203	0
54113	B 683			C7H14Cl2NO2PS	C1COP(=S)(OC1)N(CCCl)CCCl	VSOJCPWMONEYNU-UHFFFAOYSA-N	No	2.7	276.986	0
456468	D-Norleucine			C6H13NO2	CCCCC(C(=O)O)N	LRQKBLKVPFOOQJ-RXMQYKEDSA-N	No	-1.5	131.095	0
10275081	CERIVASTATIN LACTONE			C26H32FNO4	CC(C)C1=C(C(=C(C(=N1)C(C)C)C=CC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)COC	MCBZSKZRUIWKPM-ANMDKAQQSA-N	No	4.4	441.232	0
149138	DANSHENXINKUN A			C18H16O4	CC1=CC=CC2=C1C=CC3=C2C(=O)C(=O)C(=C3O)C(C)CO	GRGPQNRHXNRJFL-UHFFFAOYSA-N	No	2.4	296.105	0
124247	2,6-Dimethyl-L-tyrosine			C11H15NO3	CC1=CC(=CC(=C1CC(C(=O)O)N)C)O	LSNDLIKCFHLFKO-JTQLQIEISA-N	No	-1	209.105	0
11130	TRIETHYLAMINE HYDROCHLORIDE			C6H16ClN	CCN(CC)CC.Cl	ILWRPSCZWQJDMK-UHFFFAOYSA-N	Yes	NA	137.097	0
33465	OH 41			C7H14ClN3O2	COC(=O)C1CCC[NH+]=C(N1)N.[Cl-]	TZSFAWOPLQFBMY-UHFFFAOYSA-N	Yes	NA	207.077	0
3005913	2'-Deoxy-2'-methylidenecytidine			C10H13N3O4	C=C1C(C(OC1N2C=CC(=NC2=O)N)CO)O	PULHLIOPJXPGJN-BWVDBABLSA-N	No	-2	239.091	0
2815031	686301-48-4			C12H20N6O	C1=NC2=C(C(=N1)N)N=CN2CCNCCCCCO	CVPTTZZCRDVGSU-UHFFFAOYSA-N	No	-0.2	264.17	0
64933	Sulfadoxine mixture with trimethoprim			C26H32N8O7S	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	OLGCJTRSPFQVOV-UHFFFAOYSA-N	Yes	NA	600.211	0
70026	Pentafluorobenzenesulfonyl chloride			C6ClF5O2S	C1(=C(C(=C(C(=C1F)F)S(=O)(=O)Cl)F)F)F	UOJCTEGNHXRPKO-UHFFFAOYSA-N	No	1.9	265.923	0
126771	Coumarin 3,4-epoxide			C9H6O3	C1=CC=C2C(=C1)C3C(O3)C(=O)O2	YGDJSRSAEUNWRE-UHFFFAOYSA-N	No	1	162.032	0
160897	2-(2-hydroxyphenyl)acetaldehyde			C8H8O2	C1=CC=C(C(=C1)CC=O)O	RFBOLEJBSGUBPZ-UHFFFAOYSA-N	No	0.5	136.052	0
10866399	2-(1-hydroxyethyl)phenol			C8H10O2	CC(C1=CC=CC=C1O)O	JVNCFFFHVBWVBR-UHFFFAOYSA-N	No	1.6	138.068	0
135508868	[(2R,4S)-4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-1,3-dioxolan-2-yl]phosphonic acid			C9H12N5O6P	C1C(OC(O1)P(=O)(O)O)CN2C=NC3=C2N=C(NC3=O)N	ZFJMCEGWBJYTOT-AJAUBTJJSA-N	No	-3.2	317.053	0
21864897	1,2,3-Oxathiazine			C3H3NOS	C1=COSN=C1	AZHVQJLDOFKHPZ-UHFFFAOYSA-N	No	0.4	100.994	0
5282234	Alprostadil alfadex	"C13548;D02705"		C56H94O35	CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O.C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O	LYRPNNXUPAXZGU-OJQZDGIKSA-N	Yes	NA	1326.558	0
123372	Ethyl 4-isothiocyanatobutanoate			C7H11NO2S	CCOC(=O)CCCN=C=S	FAGABVVHWPYGBK-UHFFFAOYSA-N	No	2.1	173.051	0
157918	Lubazodone HCl	D04788		C14H19ClFNO2	C1CC2=C(C=CC(=C2C1)F)OCC3CNCCO3.Cl	HWEMEKZYQCJVEZ-PPHPATTJSA-N	Yes	NA	287.109	0
10657090	2-(1-piperazinyl)chromone			C13H14N2O2	C1CN(CCN1)C2=CC(=O)C3=CC=CC=C3O2	JVUCCCHUNXOKDO-UHFFFAOYSA-N	No	1.6	230.106	0
820807	4-Amino-chromen-2-one			C9H7NO2	C1=CC=C2C(=C1)C(=CC(=O)O2)N	AHZAKFLOHIRCDU-UHFFFAOYSA-N	No	0.9	161.048	0
688007	6-Fluoro-L-Tryptophan			C11H11FN2O2	C1=CC2=C(C=C1F)NC=C2CC(C(=O)O)N	YMEXGEAJNZRQEH-VIFPVBQESA-N	No	-0.8	222.08	0
9849313	CRA-1000			C28H33FN4S	CCN(C1=C(C=C(C=C1)C(C)C)SC)C2=NC(=CC(=N2)N3CCC(=CC3)C4=CC(=CC=C4)F)C	DDSMCPASYQDKFS-UHFFFAOYSA-N	No	7	476.241	0
439680	beta-D-Mannopyranose	C02209		C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-RWOPYEJCSA-N	No	-2.6	180.063	0
101229527	gamma-TDMG			C32H55NO3	CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)CN(C)C	MHCXNWZWKJZVPR-NCLPYWGKSA-N	No	10.5	501.418	0
56842111	Nebacetin			C89H149N23O29S	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CN=C(S2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4.C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	IWGAAKJQEXBTNA-JPQZOSAESA-N	Yes	NA	2036.061	0
5355019	prosultiamine			C15H24N4O2S2	CCCSSC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO	UDCIYVVYDCXLSX-SDNWHVSQSA-N	No	1.1	356.134	0
18516778	purine hydrochloride			C5H5ClN4	C1=C2C(=NC=N1)N=CN2.Cl	DEVFVVLSBJSUNB-UHFFFAOYSA-N	Yes	NA	156.02	0
1403	AS-1397			C19H22N2OS	CCN(CC)C(C)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31	QCEWCMMSOWEHFC-UHFFFAOYSA-N	No	4.2	326.145	0
83045	USAF XR-7			C19H22N2OS	CCN(CC)CCC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31	VKRMTQPPGJINJJ-UHFFFAOYSA-N	No	3.7	326.145	0
207753	1-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone			C17H16N2O	CC(=O)N1C(CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3	BSTJKGVHQLTINE-UHFFFAOYSA-N	No	2.7	264.126	0
41462	BUTHIDAZOLE	C19112		C10H16N4O2S	CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O	SWMGXKSQWDSBKV-UHFFFAOYSA-N	No	1	256.099	0
445212	N-MCT			C12H16N2O4	CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)CO)O	NOWRLNPOENZFHP-ARHDFHRDSA-N	No	-0.5	252.111	0
5491394	Sibrafiban			C20H28N4O6	CCOC(=O)COC1CCN(CC1)C(=O)C(C)NC(=O)C2=CC=C(C=C2)C(=NO)N	WBNUCLPUOSXSNJ-ZDUSSCGKSA-N	No	1	420.201	0
193525	Cyclohexanedodecanoic acid			C18H34O2	C1CCC(CC1)CCCCCCCCCCCC(=O)O	NPXJYSKVHIVNMK-UHFFFAOYSA-N	No	7.7	282.256	0
20343436	10-cyclohexyldecanoic acid			C16H30O2	C1CCC(CC1)CCCCCCCCCC(=O)O	MTOMGZASKDASFR-UHFFFAOYSA-N	No	6.6	254.225	0
4689	catenulin			C23H45N5O14	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	UOZODPSAJZTQNH-UHFFFAOYSA-N	No	-8.7	615.296	0
8207	1-TRIDECANOL	C14509	HMDB0013316	C13H28O	CCCCCCCCCCCCCO	XFRVVPUIAFSTFO-UHFFFAOYSA-N	No	5.7	200.214	0
168354	Hexanetriol			C6H14O3	CCCCCC(O)(O)O	TZMQHOJDDMFGQX-UHFFFAOYSA-N	No	0.6	134.094	0
5882	3-Deoxyestrone	C14972		C18H22O	CC12CCC3C(C1CCC2=O)CCC4=CC=CC=C34	LGHBWDKMGOIZKH-CBZIJGRNSA-N	No	3.5	254.167	0
125660	13-Hydroxylinoleic acid			C18H32O3	CCCCCC(=CCC=CCCCCCCCC(=O)O)O	KJXHHTPQSFDEKB-UHFFFAOYSA-N	No	5.8	296.235	0
3045414	Meluadrine			C12H18ClNO2	CC(C)(C)NCC(C1=C(C=C(C=C1)O)Cl)O	LIXBJWRFCNRAPA-NSHDSACASA-N	No	1.9	243.103	0
636384	Meluadrine tartrate	D01850		C16H24ClNO8	CC(C)(C)NCC(C1=C(C=C(C=C1)O)Cl)O.C(C(C(=O)O)O)(C(=O)O)O	VVIVBRYHTLRZGY-MBANBULQSA-N	Yes	NA	393.119	0
123738	NNC 711			C21H23ClN2O3	C1CN(CC(=C1)C(=O)O)CCON=C(C2=CC=CC=C2)C3=CC=CC=C3.Cl	YZYRTEYMUTWJPL-UHFFFAOYSA-N	Yes	NA	386.14	0
11541511	OLEANDRIN	C19987		C32H48O9	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O	JLPDBLFIVFSOCC-XYXFTTADSA-N	No	2.4	576.33	0
83246	3-O-Methyl-alpha-D-glucopyranose			C7H14O6	COC1C(C(OC(C1O)O)CO)O	SCBBSJMAPKXHAH-OVHBTUCOSA-N	No	-2.1	194.079	0
10934	2,4-DIMETHYLTHIAZOLE		HMDB0032974	C5H7NS	CC1=CSC(=N1)C	OBSLLHNATPQFMJ-UHFFFAOYSA-N	No	1.8	113.03	0
129628350	21-trihydroxyprogesterone			C21H30O5	CC12CCC3C(C1CCC2C(=O)C(O)O)CCC4=CC(=O)CC(C34C)O	SLMQTIJUGDHTIT-WWVJPFBHSA-N	No	1.7	362.209	0
231360	Piperazin-2-one			C4H8N2O	C1CNC(=O)CN1	IWELDVXSEVIIGI-UHFFFAOYSA-N	No	-1.1	100.064	0
6464	APROBARBITAL	"C07826;D00698"	HMDB0015441	C10H14N2O3	CC(C)C1(C(=O)NC(=O)NC1=O)CC=C	UORJNBVJVRLXMQ-UHFFFAOYSA-N	No	1.1	210.1	0
155569	Yunaconitine			C35H49NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC	LLEMSCWAKNQHHA-UHFFFAOYSA-N	No	1.2	659.331	0
441745	Lycaconitine	C08696		C36H48N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O	KFXVNXQXPRPLQA-CPIHIRBUSA-N	No	0.4	668.331	0
441749	Napelline	C08700		C22H33NO3	CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C	AZAZKLKDEOMJBJ-BOPAMEKVSA-N	No	1.2	359.246	0
59377482	MJ 15			C23H17Cl3N4O	CC1=C(N(N=C1C(=O)NCC2=CN=CC=C2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl	PJEIKJFNEFJFLA-UHFFFAOYSA-N	No	5.8	470.047	0
129730578	Bis(carboxyethyl)carboxyfluorescein acetoxymethyl ester			C30H24O13	CC(C1=C(C(=C2C(=C1C(=O)O)C3(C4=C(O2)C(=C(C=C4)O)COC(=O)C)C5=CC=CC=C5C(=O)O3)C(C)C(=O)O)O)C(=O)O	PYBGDMOQKNVTIQ-UHFFFAOYSA-N	No	2.7	592.122	0
22833571	Riboflavin reduced		HMDB0001557	C15H16N4O6	C1=CC=C2C(=C1)N=C3C(=O)NC(=O)N=C3N2CC(C(C(CO)O)O)O	ATANIONNQLTUND-CKYFFXLPSA-N	No	-2.2	348.107	0
9926581	CHEMBL292887			C12H9N3O7	C1=CC(=CC(=C1)[N+](=O)[O-])CN2C(=O)C(=O)N(C2=O)CC(=O)O	YREIRIKJAMPPHC-UHFFFAOYSA-N	No	0.4	307.044	0
129734877	hydroxycortisone acetate			C23H30O8	CC(=O)OC1(CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3=O)C)(C(=O)CO)O)C)O	DGBMOHXIFRCZRM-OBKXEYIRSA-N	No	0.9	434.194	0
160520	Trihydroxycoprostane	C05454	HMDB0001457	C27H48O3	CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	RIVQQZVHIVNQFH-XJZYBRFWSA-N	No	6.7	420.36	0
9795741	146798-66-5			C15H23NO2S	CCCN1CCCC(C1)C2=CC(=CC=C2)S(=O)(=O)C	GZVBVBMMNFIXGE-CQSZACIVSA-N	No	2.6	281.145	0
159854	MeDZQ			C12H14N2O2	CC1=C(C(=O)C(=C(C1=O)N2CC2)C)N3CC3	IWVCOLOPRNYONP-UHFFFAOYSA-N	No	0.8	218.106	0
10936020	benzoxyresorufin			C19H11NO4	C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)N=C4C=CC(=O)C=C4O3	WNCDBAFDLZRVOH-UHFFFAOYSA-N	No	2.9	317.069	0
6445781	CP-461			C25H22ClFN2O	CC1=C(C2=C(C1=CC3=CC=NC=C3)C=CC(=C2)F)CC(=O)NCC4=CC=CC=C4.Cl	KGXPDNOBLLACKL-BWLGBDCWSA-N	Yes	NA	420.14	0
134827019	Ile-Pro-Gly-Glu-Phe-Gly-Leu-Pro-Gly-Pro			C47H70N10O13	CCC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)NCC(=O)N4CCCC4C(=O)O)N	YKCVRAVCTDJZBY-RPHIRWOPSA-N	No	-1.8	982.512	0
101650338	Gonyautoxin 2	C16856		C10H17N7O8S	C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O	ARSXTTJGWGCRRR-XXKOCQOQSA-N	No	-6	395.086	0
65907	Nemorubicin			C32H37NO13	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N6CCOC(C6)OC)O	CTMCWCONSULRHO-UHQPFXKFSA-N	No	1.7	643.226	0
9869053	CX-659S			C25H28N4O5	CC1=C(C(=C2CCC(OC2=C1C)(C)C(=O)NC3=C(N(C(=O)N(C3=O)C)C4=CC=CC=C4)N)C)O	NOYZWUQUALADDO-VWLOTQADSA-N	No	2.9	464.206	0
76956842	UNII-89WPE89L1J			C24H23N3O7S	C1CC(N(C1)C2=CC=CC=N2)COC3=CC=C(C=C3)C=C4C(=O)NC(=O)S4.C(=CC(=O)O)C(=O)O	KCLJXUODIYDBSJ-DASCVMRKSA-N	Yes	NA	497.126	0
88845092	pentafluorobenzyl carbamate			C8H4F5NO2	C(C1=C(C(=C(C(=C1F)F)F)F)F)OC(=O)N	LKLCRHLGUDJFCI-UHFFFAOYSA-N	No	1.5	241.016	0
134748	N-Desmethyltrimebutine			C21H27NO5	CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)NC	ZFPDLGDYDUPYEZ-UHFFFAOYSA-N	No	3.5	373.189	0
6426878	N-Didemethyltrimebutine			C20H25NO5	CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N	CSWLMBOWWYYFHA-UHFFFAOYSA-N	No	3	359.173	0
10779696	6'-Hydroxyangolensin		HMDB0041696	C16H16O5	CC(C1=CC=C(C=C1)OC)C(=O)C2=C(C=C(C=C2O)O)O	UDALNYNLNYDPMV-UHFFFAOYSA-N	No	3.2	288.1	0
29943939	Trans-4-OH-Equol			C15H14O4	C1C(C(C2=C(O1)C=C(C=C2)O)O)C3=CC=C(C=C3)O	YOSDNAMJVOLJKI-HIFRSBDPSA-N	No	1.9	258.089	0
20601635	6'-Hydroxy-O-desmethylangolensin		HMDB0041695	C15H14O5	CC(C1=CC=C(C=C1)O)C(=O)C2=C(C=C(C=C2O)O)O	IEFUAUZFJJOQMC-UHFFFAOYSA-N	No	2.9	274.084	0
10220769	Cis-4-OH-Equol			C15H14O4	C1C(C(C2=C(O1)C=C(C=C2)O)O)C3=CC=C(C=C3)O	YOSDNAMJVOLJKI-ZFWWWQNUSA-N	No	1.9	258.089	0
9795113	5-OH-Equol			C15H14O4	C1C(COC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O	QUQOSUMQYPIQFW-UHFFFAOYSA-N	No	2.6	258.089	0
101204844	C-pentosidine			C15H21N5O4	CN(CC(=O)O)C1=NC2=CC=CN(C2=N1)CCCCC(C(=O)O)N	XYRGZEPOLHVIJR-JTQLQIEISA-N	No	-2.1	335.159	0
6413529	nor-3			C8H13N3O4	CCC(=CC(=NO)C(=O)N)C(C)[N+](=O)[O-]	MZAGXDHQGXUDDX-JSRXJHBZSA-N	No	1.5	215.091	0
3398121	139427-57-9		HMDB0001013	C16H20N2O7	CN1C(CCC1=O)C2=C[N+](=CC=C2)C3C(C(C(C(O3)C(=O)[O-])O)O)O	XWZCZWKUGIQPJD-UHFFFAOYSA-N	No	-1	352.127	0
101615878	Droloxifene N-oxide			C26H29NO3	CCC(=C(C1=CC=C(C=C1)OCC[N+](C)(C)[O-])C2=CC(=CC=C2)O)C3=CC=CC=C3	ZJUKFDQMPXTMIG-QPLCGJKRSA-N	No	6.2	403.215	0
10338280	CC-3052			C20H21NO5	COC1=C(C=C(C=C1)C(CC(=O)OC)N2CC3=CC=CC=C3C2=O)OC	NTIBXLBUWCCEBH-UHFFFAOYSA-N	No	2.2	355.142	0
20159736	o-(beta-hydroxyethyl)-quercetin			C17H14O8	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OCCO)O)O	YJDSHSSMZYNEPP-UHFFFAOYSA-N	No	1.8	346.069	0
20307234	4,1-Benzoxazepine			C9H7NO	C1=CC2=COC=CN=C2C=C1	YAVSXFRYNGAFRN-UHFFFAOYSA-N	No	1.1	145.053	0
1512594	2-(piperidin-4-yl)acetic acid			C7H13NO2	C1CNCCC1CC(=O)O	YFNOTMRKVGZZNF-UHFFFAOYSA-N	No	-2.2	143.095	0
9892592	tf-505			C33H37NO4	CCCC(C1=CC=C(C=C1)CC(C)C)OC2=CC=C(C=C2)C(=O)C3=C4C=CC=CN4C(=C3)CCCC(=O)O	MVPWJFWMEIXDQW-HKBQPEDESA-N	No	8.3	511.272	0
102311	Octaethylporphine			C36H46N4	CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CC)CC)C(=C4CC)CC)C(=C3CC)CC)CC	XFIIGRBIXXECHR-UHFFFAOYSA-N	No	8.5	534.372	0
27867	Menthyl acetate			C12H22O2	CC1CCC(C(C1)OC(=O)C)C(C)C	XHXUANMFYXWVNG-UHFFFAOYSA-N	No	3.6	198.162	0
54694372	Chrome Azurol S			C23H13Cl2Na3O9S	CC1=CC(=CC(=C1[O-])C(=O)[O-])C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=CC(=C3Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+]	FUIZKNBTOOKONL-DPSBJRLESA-K	Yes	NA	603.935	0
54682456	Chrome Azurol S			C23H13Cl2Na3O9S	CC1=CC(=CC(=C1[O-])C(=O)[O-])C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=CC(=C3Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+]	FUIZKNBTOOKONL-NDOZRWCBSA-K	Yes	NA	603.935	0
23724874	Disodium clodronate tetrahydrate	D03544		CH10Cl2Na2O10P2	C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.O.O.O.O.[Na+].[Na+]	XWHPUCFOTRBMGS-UHFFFAOYSA-L	Yes	NA	359.892	0
129690932	anthracene ketone			C15H8O	C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C4=O	CDIJQCYITXPLFF-UHFFFAOYSA-N	No	3.4	204.058	0
9870539	cb1093			C32H50O4	CCC(CC)(CC#CC(C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCC)O	WDIVIMUPISTHIC-BZQMTDSRSA-N	No	5.6	498.371	0
22934788	pyrrolidine methanesulfonate			C5H11NO3S	CS(=O)(=O)ON1CCCC1	SBRMXRBURZSVSP-UHFFFAOYSA-N	No	0.4	165.046	0
9927709	NAPITANE			C22H25NO2	C1CC(C2=C(C1)C3=C(C=C2)OCO3)CN4CCC(C4)C5=CC=CC=C5	HAEPGZUGYMHCJE-ROUUACIJSA-N	No	4.6	335.189	0
354088	4-Hydroxy-3-methoxybenzamide			C8H9NO3	COC1=C(C=CC(=C1)C(=O)N)O	TZZAKSLHHIJRLL-UHFFFAOYSA-N	No	0.8	167.058	0
9831170	SCHEMBL5990213			C37H41N5O3	CCCCN1C2=C(C=CC=N2)C(=C(C1=O)NC(=O)NC3=C(C=CC=C3C(C)C)C(C)C)C4=CC(=CC=C4)OCC5=CN=CC=C5	XWMKELOZYZOSKN-UHFFFAOYSA-N	No	6.6	603.321	0
15234606	Albutensin A			C46H76N14O11	CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C)N	CWUCHJAUTZCVMY-YUIUFFEESA-N	No	-4.8	1000.582	0
9988607	Ala-Phe-Lys-Ala-Trp-Ala-Val-Ala-Arg			C49H74N14O10	CC(C)C(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C)N	BLUKMNGTJQDSRH-MMICWHMISA-N	No	-3	1018.571	0
43903	GC 50			C22H48I2N4O2	CC[N+](CC)(CC)CCNC(=O)CCCCC(=O)NCC[N+](CC)(CC)CC.[I-].[I-]	VUOFZQYCBVLOBB-UHFFFAOYSA-N	Yes	NA	654.187	0
194105	AF-14			C17H21NO	C1CN2CCC1C3C2CC(C(=O)C3)C4=CC=CC=C4	FLBXKBCYSKRFEN-UHFFFAOYSA-N	No	2.6	255.162	0
27607	Of 2444			C16H21ClN2O	C[NH+](C)CCN1C2=CC=CC=C2C3=C1C(=O)CCC3.[Cl-]	JYSIHEIIEDQZSC-UHFFFAOYSA-N	Yes	NA	292.134	0
12303782	Tyvelose	C21062		C6H12O4	CC1C(CC(C(O1)O)O)O	KYPWIZMAJMNPMJ-OEXCPVAWSA-N	No	-1.1	148.074	0
5851813	2',5'-dihydroxychalcone		HMDB0032129	C15H12O3	C1=CC=C(C=C1)C=CC(=O)C2=C(C=CC(=C2)O)O	PZVRZRARFZZBCA-SOFGYWHQSA-N	No	3.5	240.079	0
73664	Pheanthine			C38H42N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	WVTKBKWTSCPRNU-LOYHVIPDSA-N	No	6.4	622.304	0
129661094	daidzein sulfate			C15H8O8S	C1=CC(=CC=C1C2=C3OC4=CC(=CC(=C4C2=O)OS(=O)(=O)O3)O)O	VACVCGSNLIGRFV-UHFFFAOYSA-N	No	2.2	347.994	0
50939297	qlt0074			C44H48N4O10	CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C6(C(C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OCCO)C(=C3C)CCC(=O)OCCO)C=C	IKKAMLAWMNGIGM-HTOSQESHSA-N	No	3.8	792.337	0
66226	Germanium tetrachloride			Cl4Ge	Cl[Ge](Cl)(Cl)Cl	IEXRMSFAVATTJX-UHFFFAOYSA-N	No	NA	215.794	0
5311469	TAK 044			C46H54N8O11S	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C2=CC=CS2)CC(=O)O)CC(=O)N3CCC(CC3)C4=CC=CC=C4)CC(=O)O)CC5=CNC6=CC=CC=C65	UOZMDLYHZJQAOO-YHIUFLQMSA-N	No	2.1	926.363	0
36186	2,3',4',5-TETRACHLOROBIPHENYL			C12H6Cl4	C1=CC(=C(C=C1C2=C(C=CC(=C2)Cl)Cl)Cl)Cl	KENZYIHFBRWMOD-UHFFFAOYSA-N	No	6.2	291.919	0
3683036	diethylthiophosphate			C4H10O3PS-	CCOP(=S)([O-])OCC	PKUWKAXTAVNIJR-UHFFFAOYSA-M	No	1.4	169.009	-1
2769980	4-[(4-nitrophenyl)amino]-4-oxobutanoic acid			C10H10N2O5	C1=CC(=CC=C1NC(=O)CCC(=O)O)[N+](=O)[O-]	TYVJAVSCQNUKPY-UHFFFAOYSA-N	No	1.1	238.059	0
9876430	HP-228			C47H65N15O9	CCCCC(C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N)NC(=O)C	UHKZNDVUBSEJJO-XAYNKGEHSA-N	No	-0.9	983.509	0
2737111	dimethyl 2-fluoromalonate			C5H7FO4	COC(=O)C(C(=O)OC)F	ZVXHZSXYHFBIEW-UHFFFAOYSA-N	No	0.6	150.033	0
15731147	S-Nitrosohomocysteine			C4H8N2O3S	C(CSN=O)C(C(=O)O)N	QWPCKAAAWDCDCW-VKHMYHEASA-N	No	-3.8	164.026	0
44389277	5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone		HMDB0041691	C11H12O5	C1CC(=O)OC1CC2=CC(=C(C(=C2)O)O)O	CZVAQLJEUUFQCH-UHFFFAOYSA-N	No	1.1	224.068	0
129717479	alloxan hydrochloride			C4H3ClN2O4	C1(=O)C(=O)NC(=O)NC1=O.Cl	ZRNNVCOMSPMVFX-UHFFFAOYSA-N	Yes	NA	177.978	0
3609161	nitronium			NO2+	[N+](=O)=O	OMBRFUXPXNIUCZ-UHFFFAOYSA-N	No	NA	45.993	1
11073463	Nitronium tetrafluoroborate			BF4NO2	[B-](F)(F)(F)F.[N+](=O)=O	RGVZMPONLYFINH-UHFFFAOYSA-N	Yes	NA	132.996	0
196958	L 163255			C28H38N4O4S	CC(C)(C(=O)NC(CCCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N	BKQCTMOROFZQNH-HSZRJFAPSA-N	No	2.6	526.261	0
129821343	5,6-dichloro-beta-d-ribofuranosyl-benzimidazole			C12H12Cl2N2O4	C1=CC2=C(C=C1Cl)NC(=N2)C3C(C(C(O3)C(O)Cl)O)O	AONATFFYUSXUFN-NLSOGMSDSA-N	No	1.1	318.017	0
4373	Elastase Inhibitor III			C22H35ClN4O7	CC(C)C(C(=O)CCl)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC	PJGDFLJMBAYGGC-UHFFFAOYSA-N	No	0.1	502.219	0
133000	Embusartan			C25H24FN5O3	CCCCC1=CC(=CC(=O)N1CC2=C(C=C(C=C2)C3=CC=CC=C3C4=NNN=N4)F)C(=O)OC	LYVGOAYMIAQLHI-UHFFFAOYSA-N	No	4.1	461.186	0
6918409	UNII-Q85IYK36S4			C21H27NO3	CC1=CC=C(C=C1)CC2(CCN(CC2)CCOC3=CC=C(C=C3)O)O	VKMFDKYCIKEDMR-UHFFFAOYSA-N	No	3.6	341.199	0
9695	7-Hydroxy-2-acetylaminofluorene	C14633		C15H13NO2	CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)O	RAYOKTUAMJNEFH-UHFFFAOYSA-N	No	2.9	239.095	0
5282071	ascomycin	C12102		C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-NURRSENYSA-N	No	2.5	791.482	0
7360	TETRAHYDROFURFURYL ALCOHOL		HMDB0031175	C5H10O2	C1CC(OC1)CO	BSYVTEYKTMYBMK-UHFFFAOYSA-N	No	-0.1	102.068	0
17753851	BIS-BENZAMIDINE			C23H28N4O	C1CCC(C(=O)C(C1)CC2=CC=C(C=C2)C(=N)N)CC3=CC=C(C=C3)C(=N)N	BXYGSMRTHHSAHZ-PMACEKPBSA-N	No	3.4	376.226	0
129865695	cholestadien-3beta-ol			C27H44O	CC(CC=CC(=C)C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	DDABJYYWGWWMEN-UJOPKFNNSA-N	No	8.8	384.339	0
9983355	Propranolol palmitate			C32H51NO3	CCCCCCCCCCCCCCCC(=O)OC(CNC(C)C)COC1=CC=CC2=CC=CC=C21	AVJIHGBPNDGNIF-UHFFFAOYSA-N	No	10.9	497.387	0
57473486	palmitate hydrochloride			C16H33ClO2	CCCCCCCCCCCCCCCC(=O)O.Cl	NGLNCTNUNFMLBM-UHFFFAOYSA-N	Yes	NA	292.217	0
179673	Propranolol stearate			C34H55NO3	CCCCCCCCCCCCCCCCCC(=O)OC(CNC(C)C)COC1=CC=CC2=CC=CC=C21	WZWRDHIZLOPHQT-UHFFFAOYSA-N	No	12	525.418	0
10455775	GT-11			C27H51NO3	CCCCCCCCCCCCCC1=C(C1)C(C(CO)NC(=O)CCCCCCC)O	WHXCOSOMEQMKRN-AHKZPQOWSA-N	No	7.8	437.387	0
5484730	Indinavir hydrate	D03833		C36H49N5O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.O	XTYSXGHMTNTKFH-BDEHJDMKSA-N	Yes	NA	631.373	0
125881	AF 57			C26H34O5	CC12CCC3C(C1CCC2(C#C)O)CCC4C3(CC(C4)(C#C)OC(=O)CCC(=O)O)C	QFWXVJBIZHFTCE-NHVJKOCDSA-N	No	3.6	426.241	0
28213	Demeton-S-methyl sulfone	C18979		C6H15O5PS2	CCS(=O)(=O)CCSP(=O)(OC)OC	PZIRJMYRYORVIT-UHFFFAOYSA-N	No	-0.3	262.01	0
132427631	FK706			C26H33F3N4NaO7+	CC(C)C(C(=O)C(F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C2=CC=C(C=C2)C(=O)NCC(=O)O.[Na+]	DNTYCMNNMGACPR-JSAITXCESA-N	Yes	NA	593.22	1
5287516	Ronopterin			C9H16N6O2	CC(C(C1CNC2=C(N1)C(=NC(=N2)N)N)O)O	NDSDGUULXHNXGA-RPDRRWSUSA-N	No	-1.2	240.133	0
135487454	206067-83-6			C10H14FN5O2	C1=NC2=C(N1CCC(CO)CF)N=C(NC2=O)N	CEIVUGLBKBWVAE-UHFFFAOYSA-N	No	-0.9	255.113	0
9804966	TS-943			C21H25N5O6S	CC1=C(SC(=NC(=O)C2=CC=C(C=C2)C(=NCCCC(=O)O)N)N1C)C(=O)NCCC(=O)O	RMRWASUVMKDLIG-UHFFFAOYSA-N	No	0.4	475.153	0
10057458	1,6-diamino-2,4-hexadiyne			C6H8N2	C(C#CC#CCN)N	AIYPMVLGZIAKRM-UHFFFAOYSA-N	No	-1.2	108.069	0
10468159	2-chloro-5-phthalimidopentylamine			C13H15ClN2O2	C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC(CN)Cl	NGBSDPYWBFNIKR-UHFFFAOYSA-N	No	1.9	266.082	0
9932718	XR-5118			C20H21N3O2S2	CN(C)CCSC1=CC=C(S1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2	ODQGWMYUSNRXFW-MCOFMCJXSA-N	No	3.5	399.108	0
18002459	4-(4-ETHYLPIPERAZIN-1-YL)BENZOIC ACID			C13H18N2O2	CCN1CCN(CC1)C2=CC=C(C=C2)C(=O)O	UJKUGZAMAKCYKG-UHFFFAOYSA-N	No	-0.5	234.137	0
54758587	P-TPO			C5H9O8P-2	CC(=O)C(C(COP(=O)([O-])[O-])(O)O)O	RKCAPQYKXONRSI-UHFFFAOYSA-L	No	-4	228.004	-2
167436	Ruthenium trinitrate			N3O9Ru	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ru+3]	GTCKPGDAPXUISX-UHFFFAOYSA-N	Yes	NA	287.868	0
9917079	NKP608			C31H24ClF6N3O2	C1CN(C(CC1NC(=O)C2=CC=NC3=CC=CC=C23)CC4=CC=C(C=C4)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F	NXLUTEDAEFXMQR-BJKOFHAPSA-N	No	7.6	619.146	0
71306420	CMT-7			C20H19NO7	CC1(C2CC3CC(=O)C(=C(C3C(=O)C2=C(C4=C1C=CC=C4O)O)O)C(=O)N)O	KPIYIVYIHDBKDV-VSAOOKSHSA-N	No	0.9	385.116	0
57625344	dehydropyrimidine			C4H2N2	C1=NC=NC#C1	GHHWHXIJCGAUKG-UHFFFAOYSA-N	No	0.1	78.022	0
129674751	aluminum l-glutamate			C15H21Al2N3O12	C1CC(=O)O[Al](OC(=O)C1N)OC(=O)CCC(C(=O)O[Al]2OC(=O)CCC(C(=O)O2)N)N	JGUXSUJNBHSZSR-MOPUOESVSA-H	No	NA	489.076	0
5464170	Irigenin	C17957		C18H16O8	COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O	TUGWPJJTQNLKCL-UHFFFAOYSA-N	No	2.6	360.085	0
101638875	2',3'-Anhydrolutein		HMDB0112261	C40H54O	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC=CC2(C)C)C)C)C	HBHHQQIZEXNSHZ-AJGOZXJMSA-N	No	12.2	550.417	0
657034	Maltobionolactone			C12H20O11	C(C1C(C(C(C(O1)OC2C(OC(=O)C(C2O)O)CO)O)O)O)O	FSICMNGKCHFHGP-QOKIMYEXSA-N	No	-4.2	340.101	0
71792	Talsaclidine			C10H15NO	C#CCOC1CN2CCC1CC2	XVFJONKUSLSKSW-JTQLQIEISA-N	No	0.8	165.115	0
135411098	[[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate			C12H18N5O12P3	C=C1C(CC(C1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N2C=NC3=C2N=C(NC3=O)N	YMBBDUCQYPKKJK-FXQIFTODSA-N	No	-5.1	517.016	0
9921644	Val-Cit			C11H22N4O4	CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)O)N	AGGWFDNPHKLBBV-YUMQZZPRSA-N	No	-4.3	274.164	0
197006	Thiamphenicol glycinate hydrochloride	D08583		C14H19Cl3N2O6S	CS(=O)(=O)C1=CC=C(C=C1)C(C(COC(=O)CN)NC(=O)C(Cl)Cl)O.Cl	DKXJDBJNAXSJDH-MHDYBILJSA-N	Yes	NA	448.003	0
154993	67714-44-7			C7H11NO3S2	CC(C(=O)N1CSCC1C(=O)O)S	LXQJJKNBGQICEQ-WHFBIAKZSA-N	No	0.6	221.018	0
5282899	2-hydroxyundecanoic acid		HMDB0059736	C11H22O3	CCCCCCCCCC(C(=O)O)O	MNRBGFKCVTVNBA-UHFFFAOYSA-N	No	3.7	202.157	0
10436020	Tyr-Val-Ala-Asp-chloromethyl ketone			C22H31ClN4O7	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CC1=CC=C(C=C1)O)N	HTXLWQRYWUYNFF-DLLGKBFGSA-N	No	-1.6	498.188	0
11979378	Octreotide pamoate	D05230		C72H82N10O16S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	KFWJVABDRRDUHY-UHFFFAOYSA-N	Yes	NA	1406.535	0
9576789	Sardomozide			C11H14N6	C1CC(=NN=C(N)N)C2=C1C(=CC=C2)C(=N)N	CYPGNVSXMAUSJY-CXUHLZMHSA-N	No	-0.3	230.128	0
71452	Sanfetrinem			C14H19NO5	CC(C1C2C3CCCC(C3=C(N2C1=O)C(=O)O)OC)O	ICFDDEJRXZSWTA-KJFVXYAMSA-N	No	-0.1	281.126	0
122877	CHEMBL285891			C44H30N4O4	C1=CC(=CC(=C1)O)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC(=CC=C7)O)C8=CC(=CC=C8)O)C9=CC(=CC=C9)O)N3	XAEPFBXVLMACNN-UHFFFAOYSA-N	No	9	678.227	0
68354	Nickel oxalate			C2NiO4	C(=O)(C(=O)[O-])[O-].[Ni+2]	DOLZKNFSRCEOFV-UHFFFAOYSA-L	Yes	NA	145.915	0
12073949	S-alpha-CEHC			C16H22O4	CC1=C(C(=C2CCC(OC2=C1C)(C)CCC(=O)O)C)O	AXODOWFEFKOVSH-INIZCTEOSA-N	No	3.1	278.152	0
135445721	3,4-Dephostatin, Ethyl-			C8H10N2O3	CCN(C1=CC(=C(C=C1)O)O)N=O	ZTXUSFPBLYQDDN-UHFFFAOYSA-N	No	1.4	182.069	0
11705034	Pipamperone dihydrochloride	D01482		C21H32Cl2FN3O2	C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N.Cl.Cl	BMXXSXQVMCXGJM-UHFFFAOYSA-N	Yes	NA	447.186	0
6626226	RBC8			C25H20N4O3	COC1=CC(=C(C=C1)OC)C2C(=C(OC3=NNC(=C23)C4=CC5=CC=CC=C5C=C4)N)C#N	CLMQBVUFKIKYLU-UHFFFAOYSA-N	No	4.8	424.154	0
9831782	A-132			C39H36O14	CC1C(C(C(C(O1)OC2C3C(C(OC2OC4=CC=CC5=C4C6=C7C8=C(C=CC(=C8C(=O)O6)C)OC(=O)C7=C5O)C)OC(O3)C9=CC=CC=C9)O)OC)O	XVSHGAAPBNVZEJ-ZKYOYAGGSA-N	No	4.6	728.211	0
10327496	A-132M			C38H34O14	CC1C(C(C(C(O1)OC2C3C(C(OC2OC4=CC=CC5=C4C6=C7C8=C(C=CC(=C8C(=O)O6)C)OC(=O)C7=C5O)C)OC(O3)C9=CC=CC=C9)O)O)O	XFXSVFLGSJQVAJ-FSPYWXQFSA-N	No	4.1	714.195	0
7165	ETHYL BENZOATE		HMDB0033967	C9H10O2	CCOC(=O)C1=CC=CC=C1	MTZQAGJQAFMTAQ-UHFFFAOYSA-N	No	2.6	150.068	0
6155526	24587-49-3		HMDB0003381	C4H6O3	C(C=CC(=O)O)O	RMQJECWPWQIIPW-OWOJBTEDSA-N	No	-0.6	102.032	0
3613485	Ncs 382			C13H13NaO3	C1CC2=CC=CC=C2C(C(=CC(=O)[O-])C1)O.[Na+]	BTWDZCORIHHOPO-UHFFFAOYSA-M	Yes	NA	240.076	0
69594093	piperazinyl decanoate			C14H28N2O2	CCCCCCCCCC(=O)ON1CCNCC1	CZVDNOLMWKYHIW-UHFFFAOYSA-N	No	3.8	256.215	0
135020	Phosphoric acid, monoethenyl ester			C2H5O4P	C=COP(=O)(O)O	BNKAXGCRDYRABM-UHFFFAOYSA-N	No	-0.8	123.993	0
101193266	CHEMBL3577583			C20H27NO2	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CC5)C=C(C=C4)O)O	STBZIDOIKQNFCQ-ZCNNSNEGSA-N	No	3.2	313.204	0
2399	119139-23-0			C20H13N3O2	C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54	DQYBRTASHMYDJG-UHFFFAOYSA-N	No	2.8	327.101	0
44256839	Peonidin 3-sambubioside			C27H31O15+	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)O	PYUGATAPBPHGFK-PYZAXGDKSA-O	No	NA	595.166	1
135484579	Methyl inosine monophosphate			C11H15N4O8P	COP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CNC3=O)O)O	NZCHVHYLLLDWIS-IOSLPCCCSA-N	No	-2.4	362.063	0
44257746	Neosaponarin			C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O	HGUVPEBGCAVWID-REGJGUMOSA-N	No	-1.6	594.158	0
23669776	Z-335			C18H17ClNNaO4S	C1C(CC2=C1C=CC(=C2)CC(=O)[O-])CNS(=O)(=O)C3=CC=C(C=C3)Cl.[Na+]	UEPBEZPJELQKJV-UHFFFAOYSA-M	Yes	NA	401.046	0
66824	4-Chlorobenzenesulfonamide		HMDB0061173	C6H6ClNO2S	C1=CC(=CC=C1S(=O)(=O)N)Cl	HHHDJHHNEURCNV-UHFFFAOYSA-N	No	1.2	190.981	0
83949	UNII-2BR5PL6H39			C37H65NO12	CCC1C2(C(C(C3(O2)C(CC(O3)(C(C(C(C(C(=O)O1)C)OC4CC(C(C(O4)C)O)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)C)C)C)O)C	YKAVHPRGGAUFDN-JTQLBUQXSA-N	No	3.2	715.451	0
24983082	TG-TG			C56H94N16O9	CC(CC1=CN(N=N1)CC(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)C3=NC(=NC(=N3)NCCOCCOCCOCC#C)N4CCN(CC4)C(=O)CCCCCCCCCCNC(=O)CN5C=C(N=N5)CC(C)O)O	YYIAUTOAPZOWLR-NZCKGYRVSA-N	No	4.8	1134.739	0
101992289	cis-Thymine glycol			C5H8N2O4	CC1(C(NC(=O)NC1=O)O)O	GUKSGXOLJNWRLZ-DULSJSCMSA-N	No	-2	160.048	0
6625	4,4'-DICHLORODIPHENYL SULFONE			C12H8Cl2O2S	C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl	GPAPPPVRLPGFEQ-UHFFFAOYSA-N	No	3.9	285.962	0
9911005	CHEMBL99743			C21H22N6O5	COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-])OC	ZIFCMJKHIXABHJ-UHFFFAOYSA-N	No	2.4	438.165	0
313520	(4-nitrophenyl)urea			C7H7N3O3	C1=CC(=CC=C1NC(=O)N)[N+](=O)[O-]	LXXTVGKSGJADFU-UHFFFAOYSA-N	No	1.1	181.049	0
3486	Glutathionesulfonic acid			C10H17N3O9S	C(CC(=O)NC(CS(=O)(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N	QGWRMTHFAZVWAM-UHFFFAOYSA-N	No	-5.9	355.069	0
127221	MG-Pyridoxine			C17H23NO11	CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)COC(=O)CC(=O)O)O)O)O	AEDORKVKMIVLBW-BLDDREHASA-N	No	-2.2	417.127	0
6507255	Arimoclomol			C14H20ClN3O3	C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])Cl)O	SGEIEGAXKLMUIZ-ZPTIMJQQSA-N	No	1.2	313.119	0
54502730	alpha-ergocryptinine			C32H41N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	YDOTUXAWKBPQJW-KFXREKJISA-N	No	2.7	575.311	0
73272	6-Chlorouracil			C4H3ClN2O2	C1=C(NC(=O)NC1=O)Cl	PKUFNWPSFCOSLU-UHFFFAOYSA-N	No	-0.3	145.988	0
129651258	methylprednisone acetate			C24H30O7	CC1=C(C(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3=O)C)(C(=O)CO)O)C)OC(=O)C	KTEYBOYPFHMFAO-JBSZYYGASA-N	No	1.3	430.199	0
9834597	benzylisoquinolone			C16H13NO	C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C(=O)N2	WZJOZBYVNJRIBN-UHFFFAOYSA-N	No	3.3	235.1	0
256288	20beta-Dihydrocortisol			C21H32O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O	AWWCEQOCFFQUKS-FJWDNACWSA-N	No	0.8	364.225	0
74348	1704-62-7			C6H15NO2	CN(C)CCOCCO	YSAANLSYLSUVHB-UHFFFAOYSA-N	No	-0.6	133.11	0
25195396	Penicillin G benethamine			C31H35N3O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.C1=CC=C(C=C1)CC[NH2+]CC2=CC=CC=C2	JAQPGQYDZJZOIN-LQDWTQKMSA-N	Yes	NA	545.235	0
129673105	octyl-agarose			C32H54O19	CCCCCCCCC1(C(C(C(C(O1)CO)O)O)O)OC2C3COC2C(C(O3)OC4C(C(OC(C4O)OC5C6COC5C(C(O6)O)O)CO)O)O	SSFUVZRHOMBVGY-SFRGAKGWSA-N	No	-2.7	742.326	0
3081832	Spinorphin		HMDB0059790	C45H64N8O10	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)O)C(=O)O)N	BXIFNVGZIMFBQB-DYDSHOKNSA-N	No	1	876.475	0
398941	Dithymoquinone			C20H24O4	CC(C)C1=CC(=O)C2(C(C1=O)C3(C2C(=O)C(=CC3=O)C(C)C)C)C	FPRGRROJPRIHJP-UHFFFAOYSA-N	No	2.1	328.167	0
65223	Sulforhodamine B acid chloride			C27H29ClN2O6S2	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)Cl)S(=O)(=O)[O-]	YERWMQJEYUIJBO-UHFFFAOYSA-N	No	3.5	576.116	0
16730298	Ala-Leu-Ala-Leu-Ala			C21H39N5O6	CC(C)CC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(C)N	GNFSNTPZIIJZIC-QXKUPLGCSA-N	No	-2.5	457.29	0
183811	Sibenadet hydrochloride	D05832		C22H29ClN2O5S2	C1=CC=C(C=C1)CCOCCCS(=O)(=O)CCNCCC2=C3C(=C(C=C2)O)NC(=O)S3.Cl	YXOKBHUPEBNZOG-UHFFFAOYSA-N	Yes	NA	500.121	0
76962086	Deacetyl oleandrin			C30H46O8	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)OC)O	ROKXRURUBUVHBD-QSHOECCGSA-N	No	2.3	534.319	0
11400799	2-C-methyl-D-erythritol			C5H12O4	CC(CO)(C(CO)O)O	HGVJFBSSLICXEM-UHNVWZDZSA-N	No	-2.2	136.074	0
129630221	14-eicosatetraenoic acid			C20H32O2	CCCCCC=CCCCCC=CC=CC=CCCC(=O)O	BULDDMZYOSHJRJ-BUACWVQWSA-N	No	6.7	304.24	0
94945	1,3-Benzodioxole, 5-(2-nitroethenyl)-			C9H7NO4	C1OC2=C(O1)C=C(C=C2)C=C[N+](=O)[O-]	KFLWBZPSJQPRDD-UHFFFAOYSA-N	No	2.4	193.038	0
18085	Diphenyltrichloroethane			C14H11Cl3	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(Cl)(Cl)Cl	ZADGQTHIZZOKGE-UHFFFAOYSA-N	No	4.9	283.993	0
67929157	diphenyl dichloroethane			C14H12Cl2	C1=CC=C(C=C1)CC(C2=CC=CC=C2)(Cl)Cl	SNLOCRBUBDQVOC-UHFFFAOYSA-N	No	4.8	250.032	0
38876	2,2',4,5'-TETRACHLOROBIPHENYL			C12H6Cl4	C1=CC(=C(C=C1Cl)Cl)C2=C(C=CC(=C2)Cl)Cl	ZWPVHELAQPIZHO-UHFFFAOYSA-N	No	6.4	291.919	0
57325787	Velutinol A			C21H30O5	CC12CCC(CC1=CCC3C2CCC4(C35C(OC6C4C(O5)OC6)O)C)O	RDZXKBCQYWCSCU-YBIBVBRTSA-N	No	2	362.209	0
197706	Donitriptan			C23H25N5O2	C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN	SOHCKWZVTCTQBG-UHFFFAOYSA-N	No	2.2	403.201	0
12073	3,4-DIMETHYLBENZOIC ACID		HMDB0002237	C9H10O2	CC1=C(C=C(C=C1)C(=O)O)C	OPVAJFQBSDUNQA-UHFFFAOYSA-N	No	2.7	150.068	0
11897	2,4-DIMETHYLBENZOIC ACID			C9H10O2	CC1=CC(=C(C=C1)C(=O)O)C	BKYWPNROPGQIFZ-UHFFFAOYSA-N	No	2.8	150.068	0
11892	2,5-DIMETHYLBENZOIC ACID			C9H10O2	CC1=CC(=C(C=C1)C)C(=O)O	XZRHNAFEYMSXRG-UHFFFAOYSA-N	No	2.2	150.068	0
82707	Tetrabutylammonium acetate			C18H39NO2	CCCC[N+](CCCC)(CCCC)CCCC.CC(=O)[O-]	MCZDHTKJGDCTAE-UHFFFAOYSA-M	Yes	NA	301.298	0
60787	sequinavir		HMDB0015362	C38H50N6O5	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O	QWAXKHKRTORLEM-LINFGICFSA-N	No	4.2	670.384	0
146705	2-Nitrosobiphenyl			C12H9NO	C1=CC=C(C=C1)C2=CC=CC=C2N=O	KESBTXYVIXLVMH-UHFFFAOYSA-N	No	3.3	183.068	0
69253	3-Methylbenzamide			C8H9NO	CC1=CC=CC(=C1)C(=O)N	WGRPQCFFBRDZFV-UHFFFAOYSA-N	No	1.2	135.068	0
5366433	Oleic acid, trimethylsilyl ester			C21H42O2Si	CCCCCCCCC=CCCCCCCCC(=O)O[Si](C)(C)C	GAODWSYPSJBKGB-SEYXRHQNSA-N	No	NA	354.295	0
6455527	2-(9-anthroyloxy)palmitic acid			C31H40O4	CCCCCCCCCCCCCCC(C(=O)O)OC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31	MKDDXNLIYFFEFS-UHFFFAOYSA-N	No	11.1	476.293	0
10441831	1,3-Propanediamine, N-[3-(aminooxy)propyl]-			C6H17N3O	C(CN)CNCCCON	BYJFKBSBZKZNDL-UHFFFAOYSA-N	No	-1.3	147.137	0
119058022	Rofecoxib-erythro-3,4-dihydrohydroxy acid			C17H18O5S	CS(=O)(=O)C1=CC=C(C=C1)C(CO)C(C2=CC=CC=C2)C(=O)O	BBBDYOCLJIKLKC-JKSUJKDBSA-N	No	1.7	334.087	0
44323831	CHEMBL313048			C17H18O5S	CS(=O)(=O)C1=CC=C(C=C1)C(CO)C(C2=CC=CC=C2)C(=O)O	BBBDYOCLJIKLKC-HZPDHXFCSA-N	No	1.7	334.087	0
172307	Fiduxosin			C30H29N5O4S	COC1=CC=CC2=C1C3CN(CC3CO2)CCCCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O	WDTAYDBPNYFWDR-WOJBJXKFSA-N	No	4.2	555.194	0
14385322	4'-Hydroxy-antipyrine			C11H12N2O2	CC1=CC(=O)N(N1C)C2=CC=C(C=C2)O	LHDZEMJXRKBOEB-UHFFFAOYSA-N	No	0	204.09	0
85981443	o-hydroxyantipyrine			C11H12N2O2	CC1=CC(=O)N(N1C)C2=CC=CC=C2O	JEJITTKZWUYXKM-UHFFFAOYSA-N	No	0	204.09	0
102416	3459-18-5			C14H18N2O8	CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O	OMRLTNCLYHKQCK-DHGKCCLASA-N	No	-0.4	342.106	0
145710	Endosulfan lactone			C9H4Cl6O2	C1C2C(C(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	GIUKJJMBQBRFTN-UHFFFAOYSA-N	No	2.9	355.831	0
51041	2,2',4,5-tetrachlorobiphenyl	C14360		C12H6Cl4	C1=CC=C(C(=C1)C2=CC(=C(C=C2Cl)Cl)Cl)Cl	XBTHILIDLBPRPM-UHFFFAOYSA-N	No	6.6	291.919	0
36401	2,3,4,5-Tetrachlorobiphenyl	C14362		C12H6Cl4	C1=CC=C(C=C1)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	HLQDGCWIOSOMDP-UHFFFAOYSA-N	No	6.4	291.919	0
129826260	dichlorodiphenoxytrichloroethane			C14H9Cl5O2	C1=CC=C(C=C1)OC(C(Cl)(Cl)Cl)OC2=C(C(=CC=C2)Cl)Cl	QOYSHKVGSHDNJF-UHFFFAOYSA-N	No	6.8	385.902	0
44228975	885280-38-6			C11H19NO3	CC(C)(C)OC(=O)NC1CCCC(=O)C1	VGDCXKATFLOEHF-UHFFFAOYSA-N	No	1.2	213.136	0
5461035	Frequentin			C14H20O4	CCCC=CC=CC1CC(C(C(=O)C1C=O)O)O	MHZVWXOKIRZLCJ-RVZXZRSKSA-N	No	1.3	252.136	0
440665	5,6beta-epoxy-5alpha-cholestan-3beta-ol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C	PRYIJAGAEJZDBO-RUXQDQFYSA-N	No	8	402.35	0
21540	3-Benzoylpyridine			C12H9NO	C1=CC=C(C=C1)C(=O)C2=CN=CC=C2	RYMBAPVTUHZCNF-UHFFFAOYSA-N	No	1.9	183.068	0
6918508	Falnidamol			C18H19ClFN7	CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl	FTFRZXFNZVCRSK-UHFFFAOYSA-N	No	3.4	387.137	0
138540	3-methylpyrrolidine-2,5-dione			C5H7NO2	CC1CC(=O)NC1=O	KAJJUFUPJGVIFJ-UHFFFAOYSA-N	No	-0.5	113.048	0
23675947	XK 469			C17H12ClN2NaO4	CC(C(=O)[O-])OC1=CC=C(C=C1)OC2=CN=C3C=CC(=CC3=N2)Cl.[Na+]	OJENKXNXJPNEPU-UHFFFAOYSA-M	Yes	NA	366.038	0
5794314	NCS-356			C10H8ClO3-	C1=CC(=CC=C1C(C=CC(=O)[O-])O)Cl	FPLZDFIDWYDARU-AATRIKPKSA-M	No	2.3	211.016	-1
135570573	Cycloprodigiosin			C20H23N3O	CC1CCCC2=C(NC(=C12)C=C3C(=CC(=N3)C4=CC=CN4)OC)C	DSHIIBUGOWQFSO-LICLKQGHSA-N	No	3.7	321.184	0
74369	4-Amino-N,N-dimethylbenzenesulfonamide			C8H12N2O2S	CN(C)S(=O)(=O)C1=CC=C(C=C1)N	BABGMPQXLCJMSK-UHFFFAOYSA-N	No	0.7	200.062	0
71320874	88953-17-7			C15H15IO2	CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)I	UTSRSZPCDQMREH-UHFFFAOYSA-N	No	4.7	354.012	0
46932650	SCHEMBL413959			C10H20O2S2	CSCCC(CCCCC(=O)O)SC	VQSNJQGQSBUYGI-UHFFFAOYSA-N	No	2.5	236.09	0
57516541	SCHEMBL414210			C8H16O2S2	CSCCC(CCC(=O)O)SC	YNCBLMJCJJLPEK-UHFFFAOYSA-N	No	1.8	208.059	0
114466	Bisnorlipoic acid			C6H10O2S2	C1CSSC1CCC(=O)O	RGQLDLUVIDCIBI-UHFFFAOYSA-N	No	1	178.012	0
72418	Tetranorlipoic acid			C4H6O2S2	C1CSSC1C(=O)O	SHMXLCRUTGTGGS-UHFFFAOYSA-N	No	0.7	149.981	0
12368041	3-o-tolyl-propan-1-ol			C10H14O	CC1=CC=CC=C1CCCO	LZVRTEKMCCIWRU-UHFFFAOYSA-N	No	2.7	150.104	0
2087	aldrin standard			C12H8Cl6	C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl	QBYJBZPUGVGKQQ-UHFFFAOYSA-N	No	4.5	363.873	0
16745328	PbTx-1			C49H70O13	CC1CC2C(CC(=O)O2)OC3CC4C(CC(C5C(O4)CC=CCC6C(O5)CC=CC7C(O6)CCCC8C(O7)(CC9C(O8)CC2C(O9)C(CC(O2)CC(=C)C=O)O)C)C)OC3(C1)C	MGVIMUPHKPHTKF-YDUJBURPSA-N	No	5.3	866.482	0
92742	4,4'-Bis(dimethylamino)benzhydrol			C17H22N2O	CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)O	YLZSIUVOIFJGQZ-UHFFFAOYSA-N	No	3	270.173	0
2310442	AP 120			C20H20Br2N2O4	C1CN(CCN1C(=O)COC2=CC(=CC=C2)Br)C(=O)COC3=CC(=CC=C3)Br	VWAUXTJLZVGNEW-UHFFFAOYSA-N	No	3.8	511.977	0
30533	3,3',4,4'-TETRACHLOROAZOXYBENZENE			C12H6Cl4N2O	C1=CC(=C(C=C1N=[N+](C2=CC(=C(C=C2)Cl)Cl)[O-])Cl)Cl	BCOVXBPXQLIGEV-UHFFFAOYSA-N	No	5.7	335.92	0
126689108	tetrachloroazoxybenzene			C12H6Cl4N2O	C1=CC=C(C=C1)[N+](=NC2=CC(=C(C(=C2Cl)Cl)Cl)Cl)[O-]	GBSXFVKXHMBCHB-UHFFFAOYSA-N	No	5.7	335.92	0
21692066	tetrachloroazobenzene			C12H6Cl4N2	C1=CC=C(C=C1)N=NC2=CC(=C(C(=C2Cl)Cl)Cl)Cl	HOLWKFXJSGYJMY-UHFFFAOYSA-N	No	6.2	319.926	0
7292	2-BUTANONE OXIME			C4H9NO	CCC(=NO)C	WHIVNJATOVLWBW-UHFFFAOYSA-N	No	0.7	87.068	0
245622	heptopyranose		HMDB0029952	C7H14O7	C(C(C1C(C(C(C(O1)O)O)O)O)O)O	BGWQRWREUZVRGI-UHFFFAOYSA-N	No	-3.2	210.074	0
6438389	99754-06-0			C21H22ClNO3	CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=C(C=CC(=C2)Cl)C(=O)O	MDVFITMPFHDRBZ-JLHYYAGUSA-N	No	6.3	371.129	0
54693795	UNII-0ZIP7YM8DI			C24H36O7	CCCCCC=CCC=CCC=CCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O	FLRQOWAOMJMSTP-JJTRIOAGSA-N	No	5	436.246	0
166446	75060-92-3			C14H21NO2	CCC(=O)C1=CC(=CC(=C1O)CN)C(C)(C)C	PMXICBGNGPDDAW-UHFFFAOYSA-N	No	2.8	235.157	0
6436242	SPA-S-753			C75H117N7O27	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)NCCN(C)C)OC4C(C(C(C(O4)C)O)NC(=O)CN(C)C)O.C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O	HJBVLNMWGIWYNV-OEDKZRDDSA-N	Yes	NA	1547.8	0
3084089	Partricin			C58H84N2O19	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NVJUPMZQNWDHTL-BGZDCYLNSA-N	No	0.3	1112.567	0
6479652	Partricin A			C59H86N2O19	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	PILBMRSRDPAALN-RFMQXYSCSA-N	No	1	1126.582	0
9576834	Retinal-O-ethyloxime			C22H33NO	CCON=CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	HIMHNTFVMDPYEF-DQCGJCGASA-N	No	7.2	327.256	0
9893240	s05-09			C29H29N3O7	CC(C)(C)OC(=O)CN(C1=CC=CC=C1C(=O)C2=CC=CC=C2)C(=O)CNC(=O)NC3=CC=CC(=C3)C(=O)O	LROWLFSPDIVWSD-UHFFFAOYSA-N	No	3.8	531.201	0
9824507	ONO-8711			C22H30ClNO4S	CC1=C(C=CC(=C1)Cl)S(=O)(=O)NCC2C3CCC(C2C=CCCCC(=O)O)CC3	VVEXPDRCGCQELD-CFDZEDGGSA-N	No	5.2	439.158	0
90303415	fluorobenzylguanidine			C8H10FN3	C1=CC=C(C=C1)CN(C(=N)N)F	HLWDSFZNCCPJHJ-UHFFFAOYSA-N	No	1.1	167.086	0
9886258	Tetramethylchromanol glucoside			C20H30O7	CC1=C(C(=C2CCC(OC2=C1C)(C)CC3C(C(C(C(O3)CO)O)O)O)C)O	GFTUVGXUYWIPMI-BHMOCAHYSA-N	No	1.4	382.199	0
8266	CHLORENDIC ACID	C19204		C9H4Cl6O4	C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O	DJKGDNKYTKCJKD-UHFFFAOYSA-N	No	2	387.821	0
173548	EP 459			C14H25N3O5	CC(C)CC(C(=O)NCCCCN)NC(=O)C1C(O1)C(=O)O	AVTVMICMSRMLMA-DCAQKATOSA-N	No	-2.6	315.179	0
10056233	PEP-1261			C37H68N8O12	CC(C)(C)OCC(C(=O)OC(C)(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	OICDHIGULGIVMA-QORCZRPOSA-N	No	1.3	816.496	0
135398517	90417-38-2			C9H8N2O2	CC1=NC2=C(C=CC=C2O)C(=O)N1	YJDAOHJWLUNFLX-UHFFFAOYSA-N	No	0.3	176.059	0
5288347	T-disaccharide			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O	HMQPEDMEOBLSQB-IQKNWYLPSA-N	No	-4.2	383.143	0
2533	calphostin C			C44H38O14	CC(CC1=C(C(=C2C(=O)C=C(C3=C4C(=CC(=O)C5=C(C(=C(C(=C45)C1=C32)CC(C)OC(=O)OC6=CC=C(C=C6)O)OC)O)OC)OC)O)OC)OC(=O)C7=CC=CC=C7	LSUTUUOITDQYNO-UHFFFAOYSA-N	No	8.6	790.226	0
2703	chelerythrine	C12227		C21H18NO4+	C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5	LLEJIEBFSOEYIV-UHFFFAOYSA-N	No	4.6	348.124	1
446220	cocaine	C01416	HMDB0015043	C17H21NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC	ZPUCINDJVBIVPJ-LJISPDSOSA-N	No	2.3	303.147	0
644006	cocaethylene			C18H23NO4	CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3	NMPOSNRHZIWLLL-XUWVNRHRSA-N	No	2.7	317.163	0
119440	ethanolate			C2H5O-	CC[O-]	HHFAWKCIHAUFRX-UHFFFAOYSA-N	No	1	45.034	-1
9576412	Fenpyroximate	C11098		C24H27N3O4	CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C	YYJNOYZRYGDPNH-MFKUBSTISA-N	No	4.9	421.2	0
60753	Ibutilide	"C07753;D08060"	HMDB0014453	C20H36N2O3S	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	ALOBUEHUHMBRLE-UHFFFAOYSA-N	No	4	384.245	0
5281065	IBUTILIDE FUMARATE	D00648		C44H76N4O10S2	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=CC(=O)O)C(=O)O	PCIOHQNIRPWFMV-WXXKFALUSA-N	Yes	NA	884.5	0
2724385	digoxin	"C06956;D00298"	HMDB0001917	C41H64O14	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O	LTMHDMANZUZIPE-PUGKRICDSA-N	No	1.3	780.43	0
5991	ethinyl estradiol	"C07534;D00554"	HMDB0001926	C20H24O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	BFPYWIDHMRZLRN-SLHNCBLASA-N	No	3.7	296.178	0
6540478	NORGESTIMATE	D05209	HMDB0015092	C23H31NO3	CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=NO)CCC34	KIQQMECNKUGGKA-NMYWJIRASA-N	No	4.1	369.23	0
40973	DESOGESTREL	"C07629;D02367"	HMDB0014449	C22H30O	CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CCCCC34	RPLCPCMSCLEKRS-BPIQYHPVSA-N	No	4.9	310.23	0
23667301	Premarin	D00312		C18H21NaO5S	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]	VUCAHVBMSFIGAI-ZFINNJDLSA-M	Yes	NA	372.101	0
57363	finasteride	D00321	HMDB0001984	C23H36N2O2	CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C	DBEPLOCGEIEOCV-WSBQPABSSA-N	No	3	372.278	0
13109	Levonorgestrel	"C08149;C08153;D00950;D00954"	HMDB0014511	C21H28O2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	WWYNJERNGUHSAO-XUDSTZEESA-N	No	3.3	312.209	0
57419690	ethanol.ethanol			C4H12O2	CCO.CCO	OCLXJTCGWSSVOE-UHFFFAOYSA-N	Yes	NA	92.084	0
5794	PIPERONYL BUTOXIDE	"D08383;C18880"		C19H30O5	CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2	FIPWRIJSWJWJAI-UHFFFAOYSA-N	No	3.7	338.209	0
2478	busulfan	"C06862;D00248"	HMDB0015143	C6H14O6S2	CS(=O)(=O)OCCCCOS(=O)(=O)C	COVZYZSDYWQREU-UHFFFAOYSA-N	No	-0.5	246.023	0
3793	itraconazole			C35H38Cl2N8O4	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	VHVPQPYKVGDNFY-UHFFFAOYSA-N	No	5.7	704.239	0
2567	carboplatin			C6H8O4Pt	C1CC(C1)(C(=O)O)C(=O)O.[Pt]	IUJRHPSJWLCXAY-UHFFFAOYSA-N	Yes	NA	339.007	0
23939	Platinum		HMDB0013671	Pt	[Pt]	BASFCYQUMIYNBI-UHFFFAOYSA-N	No	NA	194.965	0
31703	doxorubicin	"C01661;D03899"	HMDB0015132	C27H29NO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	AOJJSUZBOXZQNB-TZSSRYMLSA-N	No	1.3	543.174	0
23667548	SODIUM ASCORBATE			C6H7NaO6	C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]	PPASLZSBLFJQEF-RXSVEWSESA-M	Yes	NA	198.014	0
5359268	Aluminum		HMDB0001247	Al	[Al]	XAGFODPZIPBFFR-UHFFFAOYSA-N	No	NA	26.982	0
114863	Aluminum phthalocyanine			C32H16AlN8+	C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C([N-]4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2[N-]3.[Al+3]	HUVXQFBFIFIDDU-UHFFFAOYSA-N	Yes	NA	539.131	1
86280045	PHTHALOCYANINE	C14077		C32H18N8	C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94	IEQIEDJGQAUEQZ-UHFFFAOYSA-N	No	6.4	514.165	0
23991	Xenon	"C13373;D01901"		Xe	[Xe]	FHNFHKCVQCLJFQ-UHFFFAOYSA-N	No	NA	131.904	0
14645478	82428-30-6			C11H16O3	CC(=C)C(=O)OCC1CCC2C(C1)O2	FYYIUODUDSPAJQ-UHFFFAOYSA-N	No	1.9	196.11	0
3333	felodipine	D00319	HMDB0015158	C18H19Cl2NO4	CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	RZTAMFZIAATZDJ-UHFFFAOYSA-N	No	3.9	383.069	0
3108	dipyridamole	D00302	HMDB0015110	C24H40N8O4	C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO	IZEKFCXSFNUWAM-UHFFFAOYSA-N	No	0.7	504.317	0
189460	3-aminobenzene-1,2-diol			C6H7NO2	C1=CC(=C(C(=C1)O)O)N	MGBKJKDRMRAZKC-UHFFFAOYSA-N	No	0.5	125.048	0
54687	pravastatin	"C01844;D08410"	HMDB0005022	C23H36O7	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O	TUZYXOIXSAXUGO-PZAWKZKUSA-N	No	1.6	424.246	0
3430	fumagillin			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-UHFFFAOYSA-N	No	4	458.23	0
369976	Tnp-470			C19H28ClNO6	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC(=O)CCl)OC)C	MSHZHSPISPJWHW-PVDLLORBSA-N	No	2.5	401.161	0
6035	5-BROMO-2'-DEOXYURIDINE	D01763		C9H11BrN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O	WOVKYSAHUYNSMH-RRKCRQDMSA-N	No	-0.3	305.985	0
55245	mifepristone	"C07652;D00585"	HMDB0014972	C29H35NO2	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	VKHAHZOOUSRJNA-GCNJZUOMSA-N	No	3.8	429.267	0
6917	N-VINYL-2-PYRROLIDONE	C19548		C6H9NO	C=CN1CCCC1=O	WHNWPMSKXPGLAX-UHFFFAOYSA-N	No	0.4	111.068	0
16130295	Iniprol			C284H432N84O79S7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(=O)O)CCC(=O)O)C)CO)CCCCN)CC7=CC=CC=C7)CC(=O)N)CC(=O)N)CCCNC(=N)N)CCCCN)C)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)N)C(C)O)CC8=CC=CC=C8)C(C)C)CC9=CC=C(C=C9)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)C)CCCCN)C(C)O)CC1=CC=C(C=C1)O)CCC(=O)O)CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)C(C)O)CCCNC(=N)N)CCSC)CC(C)C)C)CCCCN)C)CC(=O)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CCCNC(=N)N)C(C)CC	ZPNFWUPYTFPOJU-LPYSRVMUSA-N	No	-25.4	6510.051	0
453626	DMPC & PS & CH			C42H87N2O16P2+	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.C(C(COP(=O)(O)OCC(C(=O)O)N)O)O	QJXMNTADRISWDL-UHFFFAOYSA-O	Yes	NA	937.553	1
6432145	Dichlorocarbene			CCl2	[C](Cl)Cl	PFBUKDPBVNJDEW-UHFFFAOYSA-N	No	1.5	81.938	0
6326975	diphosphonate			O5P2	O=P(=O)OP(=O)=O	YWEUIGNSBFLMFL-UHFFFAOYSA-N	No	-2.1	141.922	0
24755479	Tripeptide			C24H35N7O8	CC(=O)NC(CCCN=C(N)NC(=O)NC)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)O	UFMHANUUWPWJKF-BZSNNMDCSA-N	No	-0.7	549.255	0
2733	chlorzoxazone	"C07931;D00771"	HMDB0014500	C7H4ClNO2	C1=CC2=C(C=C1Cl)NC(=O)O2	TZFWDZFKRBELIQ-UHFFFAOYSA-N	No	1.8	168.993	0
16219783	Nbd-ceramide			C30H49N5O6	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O	HZIRBXILQRLFIK-VPZZKNKNSA-N	No	7.3	575.368	0
86289095	PDC-E2			C61H94N14O24	CCC(C)C(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C	QCHQVPPBLFSODM-MZWCVTMLSA-N	No	-6.5	1406.657	0
5280398	Fumarylacetoacetate	C01061	HMDB0062563	C8H8O6	C(C(=O)CC(=O)O)C(=O)C=CC(=O)O	GACSIVHAIFQKTC-OWOJBTEDSA-N	No	-0.7	200.032	0
6009	AMINOPYRINE	"C07539;D00556"	HMDB0015493	C13H17N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	RMMXTBMQSGEXHJ-UHFFFAOYSA-N	No	1	231.137	0
14421	Aflatoxin		HMDB0030474	C17H12O7	COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1	XWIYFDMXXLINPU-UHFFFAOYSA-N	No	1.8	328.058	0
186907	AFLATOXIN B1			C17H12O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1	OQIQSTLJSLGHID-WNWIJWBNSA-N	No	1.6	312.063	0
445127	HMG-CoA	C00356		C27H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O	CABVTRNMFUVUDM-VRHQGPGLSA-N	No	-6.6	911.157	0
23982	Gadolinium		HMDB0041899	Gd	[Gd]	UIWYJDYFSGRHKR-UHFFFAOYSA-N	No	NA	157.924	0
61486	GADOLINIUM CHLORIDE			Cl3Gd	Cl[Gd](Cl)Cl	MEANOSLIBWSCIT-UHFFFAOYSA-K	No	NA	262.831	0
9399	Hemicholinium-3			C24H34Br2N2O4	C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C.[Br-].[Br-]	OPYKHUMNFAMIBL-UHFFFAOYSA-L	Yes	NA	574.086	0
5413	Tetraethylammonium	C07512		C8H20N+	CC[N+](CC)(CC)CC	CBXCPBUEXACCNR-UHFFFAOYSA-N	No	1.7	130.16	1
92932	Methyl L-argininate			C7H16N4O2	COC(=O)C(CCCN=C(N)N)N	ZDLDXNCMJBOYJV-YFKPBYRVSA-N	No	-1.6	188.127	0
6296	Direct Blue 14	C19307		C34H24N6Na4O14S4	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]	GLNADSQYFUSGOU-UHFFFAOYSA-J	Yes	NA	959.982	0
123743	7alpha-Hydroxy-4-cholesten-3-one	C05455	HMDB0001993	C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C	IOIZWEJGGCZDOL-RQDYSCIWSA-N	No	7.3	400.334	0
71308709	PtdIns			C45H86NaO13P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]	OSYCDGBQPGKSOV-SXPVJFMASA-M	Yes	NA	888.57	0
43371	N-Nitrosobis(2-oxopropyl)amine			C6H10N2O3	CC(=O)CN(CC(=O)C)N=O	AKRYBBWYDSDZHG-UHFFFAOYSA-N	No	-0.3	158.069	0
168533	Pyridine sulfur trioxide			C5H5NO3S	C1=CC=NC=C1.O=S(=O)=O	UDYFLDICVHJSOY-UHFFFAOYSA-N	Yes	NA	158.999	0
16130959	hirugen			C65H91N13O28S	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(CC(C)C)C(=O)OS(=O)(=O)O)C(=O)C(CC2=CC=C(C=C2)O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)N	MGVRBUNKWISLAM-DQWUKECYSA-N	No	-8	1533.582	0
16129704	Bivalirudin			C98H138N24O33	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CC6=CC=CC=C6)N	OIRCOABEOLEUMC-GEJPAHFPSA-N	No	-7.1	2179.989	0
24857	Radon			Rn	[Rn]	SYUHGPGVQRZVTB-UHFFFAOYSA-N	No	NA	222.018	0
23989	Uranium			U	[U]	JFALSRSLKYAFGM-UHFFFAOYSA-N	No	NA	238.051	0
6328144	Radium			Ra	[Ra]	HCWPIIXVSYCSAN-UHFFFAOYSA-N	No	NA	226.025	0
2973	deferoxamine	"C06940;D03670"	HMDB0014884	C25H48N6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O	UBQYURCVBFRUQT-UHFFFAOYSA-N	No	-2.1	560.353	0
3415	foscarnet	C06456	HMDB0014670	CH3O5P	C(=O)(O)P(=O)(O)O	ZJAOAACCNHFJAH-UHFFFAOYSA-N	No	-2	125.972	0
135398740	ganciclovir	"C07019;D00333"	HMDB0015139	C9H13N5O4	C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N	IRSCQMHQWWYFCW-UHFFFAOYSA-N	No	-2.5	255.097	0
5311498	vitamin B12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-WZHZPDAFSA-L	Yes	NA	1354.567	0
4912	probucol	"C07373;D00476"	HMDB0015537	C31H48O2S2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	FYPMFJGVHOHGLL-UHFFFAOYSA-N	No	11.3	516.31	0
44566111	Pituitary adenylate cyclase-activating polypeptide			C203H331N63O53S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC6=CN=CN6)N	UFTCZKMBJOPXDM-XXFCQBPRSA-N	No	-16.6	4533.493	0
2551	Carbamylcholine		HMDB0014555	C6H15N2O2+	C[N+](C)(C)CCOC(=O)N	VPJXQGSRWJZDOB-UHFFFAOYSA-O	No	-0.4	147.113	1
115348	2-Iodomelatonin			C13H15IN2O2	CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)I	FJDDSMSDZHURBJ-UHFFFAOYSA-N	No	2.3	358.018	0
903	N-Acetyl-5-hydroxytryptamine	C00978	HMDB0001238	C12H14N2O2	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O	MVAWJSIDNICKHF-UHFFFAOYSA-N	No	0.5	218.106	0
122162	luzindole			C19H20N2O	CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3	WVVXBPKOIZGVNS-UHFFFAOYSA-N	No	3.6	292.158	0
129669846	guanosine-5'-o-(3-thio)triphosphate			C10H6N5O17P3S	C(C12C3(C(C4(O1)N5C6=C7C(=O)N=C(N6OP(=O)(OC5=N7)OS)N8OP(=O)(O4)O8)(OP(=O)(O2)O3)O)O)O	GVBCTZYRGBKNJP-UHFFFAOYSA-N	No	-4	592.869	0
92043599	rhEPO			C42H73NO16	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CCO)C)OC4CC(C(C(O4)C)O)(C)O	CJKGNDLRMLFWEX-IUJNAFBCSA-N	No	0.8	847.493	0
6442842	BIFENTHRIN			C23H22ClF3O2	CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3	OMFRMAHOUUJSGP-IRHGGOMRSA-N	No	6	422.126	0
40839	vindesine	D06304	HMDB0014454	C43H55N5O7	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O	HHJUWIANJFBDHT-KOTLKJBCSA-N	No	2.7	753.41	0
12303783	Paratose	C21055		C6H12O4	CC1C(CC(C(O1)O)O)O	KYPWIZMAJMNPMJ-IANNHFEVSA-N	No	-1.1	148.074	0
439730	beta-L-Rhamnose	C02338		C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-YJRYQGEOSA-N	No	-2.1	164.068	0
9999	Ethanedinitrile			C2N2	C(#N)C#N	JMANVNJQNLATNU-UHFFFAOYSA-N	No	0.1	52.006	0
10476	CYANOGEN BROMIDE			CBrN	C(#N)Br	ATDGTVJJHBUTRL-UHFFFAOYSA-N	No	1.1	104.921	0
124446	1-Cyano-4-dimethylaminopyridinium			C8H10N3+	CN(C)C1=CC=[N+](C=C1)C#N	AIHDUTVBOYDXOW-UHFFFAOYSA-N	No	1.3	148.087	1
37768	amikacin	"C06820;D02543"	HMDB0014622	C22H43N5O13	C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	LKCWBDHBTVXHDL-RMDFUYIESA-N	No	-7.9	585.286	0
198016	Cyclamine			C58H94O27	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C	MAEBCGDGGATMSC-OSHGGGOQSA-N	No	-2.7	1222.598	0
30956	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-UHFFFAOYSA-N	No	2.7	507.262	0
24995215	FKGK 11			C13H13F5O	C1=CC=C(C=C1)CCCCC(=O)C(C(F)(F)F)(F)F	ROPVXAWEVYWEQY-UHFFFAOYSA-N	No	4.5	280.089	0
5455	thiram	"C11160;D06114"		C6H12N2S4	CN(C)C(=S)SSC(=S)N(C)C	KUAZQDVKQLNFPE-UHFFFAOYSA-N	No	1.7	239.988	0
155901	Polygonal			C14H22O2	CC1(CCCC2(C1CC(C(=C2)C=O)O)C)C	WJDOMTAMQVNRCX-MBNYWOFBSA-N	No	3.5	222.162	0
123157	Hydroxyethyl			C2H5O	C[CH]O	GAWIXWVDTYZWAW-UHFFFAOYSA-N	No	-0.1	45.034	0
21226063	nicotinamide adenine			C11H11N7O	C1=CC(=CN=C1)C(=O)N.C1=NC2=C(N1)C(=NC=N2)N	MBAJNQDWJUHYOF-UHFFFAOYSA-N	Yes	NA	257.103	0
129717266	aminophenyl arsenic acid			C6H8AsNO4	C1=CC=C(C=C1)O[As](=O)(O)ON	JRULKLFUCYAQNA-UHFFFAOYSA-N	No	NA	232.967	0
9988076	Ala-Leu-Pro-Met-His-Ile-Arg			C37H64N12O8S	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)N	ZPQOMIXBBOSUPU-PNZHTLIDSA-N	No	-2.4	836.469	0
24501	CALCIUM ARSENATE	C18647		As2Ca3O8	[O-][As](=O)([O-])[O-].[O-][As](=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]	RMBBSOLAGVEUSI-UHFFFAOYSA-H	Yes	NA	397.69	0
119188	YM 175			C9H18Na2O6P2	C1CCCC(CC1)CC(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]	RLIRIVMEKVNVQX-UHFFFAOYSA-L	Yes	NA	330.037	0
129711803	disodium cycloheptylaminomethylenediphosphonate monohydrate			C8H19NNa2O7P2	C1CCCC(CC1)NC(P(=O)(O)O)P(=O)([O-])[O-].O.[Na+].[Na+]	ZZFKAZHZSSJSSE-UHFFFAOYSA-L	Yes	NA	349.043	0
62525	Perfluorooctanoic acid ammonium salt			C8H4F15NO2	C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O.N	YOALFLHFSFEMLP-UHFFFAOYSA-N	Yes	NA	431	0
68222265	53204-64-1			C6H4NO4P	C1=CC(=CC=C1[N+](=O)[O-])OP=O	RPLNFVZIGAYKDT-UHFFFAOYSA-N	No	1.3	184.988	0
12250288	ethanol diethyldithiocarbamate			C7H15NOS	CCN(CC)C(=S)OCC	NVZRLFKNPMVIEV-UHFFFAOYSA-N	No	1.8	161.087	0
129851755	fluoroethylcarazolol			C20H25FN2O2	CC(C)NCC(COC1=C(C=CC2=C1C3=CC=CC=C3N2)C(C)F)O	XXPJYSBDOSAJLS-UHFFFAOYSA-N	No	4.1	344.19	0
78410169	Neospiramycin			C36H62N2O11	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)O)N(C)C)O)CC=O)C)OC3CCC(C(O3)C)N(C)C	SUBWVHAACKTENX-UHFFFAOYSA-N	No	2	698.435	0
68352	547-65-9	C20578		C5H6O2	C=C1CCOC1=O	GSLDEZOOOSBFGP-UHFFFAOYSA-N	No	0.8	98.037	0
88638	20662-53-7			C12H15N3O	C1CNCCC1N2C3=CC=CC=C3NC2=O	BYNBAMHAURJNTR-UHFFFAOYSA-N	No	1.5	217.122	0
6451472	8,9-Dehydroestrone			C18H20O2	CC12CCC3=C(C1CCC2=O)CCC4=C3C=CC(=C4)O	OUGSRCWSHMWPQE-WMZOPIPTSA-N	No	2.4	268.146	0
3074611	HMR 1826			C41H44N2O21	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)OCC6=CC(=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)[N+](=O)[O-])O	OMFTUPWGMZJWDV-YZUCLQJOSA-N	No	1.1	900.244	0
3819540	Pyropheophorbide-a		HMDB0031150	C33H34N4O3	CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C	FDKRLXBXYZKWRZ-UHFFFAOYSA-N	No	2.6	534.263	0
66435	Estradiol phosphate			C18H25O5P	CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)O	BBWXLCKRYRQQPL-ZBRFXRBCSA-N	No	2.9	352.144	0
3045227	Ro-60-0175			C11H12ClFN2	CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N	XJJZQXUGLLXTHO-ZETCQYMHSA-N	No	2.2	226.067	0
6918553	SB-357134			C17H18Br2FN3O3S	COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC(=CC(=C2Br)F)Br)N3CCNCC3	BLWHAZZXRHTFJE-UHFFFAOYSA-N	No	3.4	522.94	0
4019	Mazaticol	D08157		C21H27NO3S2	CC1(CCC2CC(CC1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C	AMHPTVWBZSYFSS-UHFFFAOYSA-N	No	4.5	405.143	0
11423684	CHEMBL408278			C5H10O3S	C1C(C(C(S1)CO)O)O	VLVSFIRYIVAVKW-WDCZJNDASA-N	No	-0.7	150.035	0
20330664	sulfonium sulfate			H2O4S3	O=S(=O)(OS)OS	KIEKAILMEJNSKU-UHFFFAOYSA-N	No	0.7	161.912	0
71587308	UNII-5Q87K461JO			C78H150Cl3N6O10P	CCCCCC=CCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(COP(=O)(OCC(C[N+](C)(C)CCCNC(=O)CCCCCCCC=CCC=CCCCCC)O)OCC(C[N+](C)(C)CCCNC(=O)CCCCCCCC=CCC=CCCCCC)O)O.[Cl-].[Cl-].[Cl-]	ISRLGZXSKRDKID-JXBDSQKUSA-N	Yes	NA	1467.022	0
65823	Trecadrine			C27H29NO	CC(C(C1=CC=CC=C1)O)N(C)CC=C2C3=CC=CC=C3CCC4=CC=CC=C42	BHVGOYREXHCFOE-UHFFFAOYSA-N	No	5.2	383.225	0
63000	Ciprofloxacin-7-ethylenediamine			C15H16FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)NCCN)F)C(=O)O	ZYLULTURYPAERI-UHFFFAOYSA-N	No	-1.5	305.118	0
16131004	Sip 20			C94H148N32O31	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)N	AXOXZJJMUVSZQY-BVDKBYOBSA-N	No	-12	2222.102	0
5329032	ZD-4190			C19H16BrFN6O2	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Br)F)OCCN4C=CN=N4	YBTGTVGEKMZEQX-UHFFFAOYSA-N	No	3.5	458.05	0
93074	1-Methyl-3-pyrrolidinol			C5H11NO	CN1CCC(C1)O	FLVFPAIGVBQGET-UHFFFAOYSA-N	No	-0.2	101.084	0
60984	Methyl bromoacetate			C3H5BrO2	COC(=O)CBr	YDCHPLOFQATIDS-UHFFFAOYSA-N	No	0.9	151.947	0
7204879	5-bromo-1,2-dimethyl-1H-imidazole			C5H7BrN2	CC1=NC=C(N1C)Br	WIRCWIXZNDCIST-UHFFFAOYSA-N	No	1	173.979	0
21643896	hydroxymethylphenoxyacetic acid			C9H10O4	C1=CC=C(C=C1)OC(CO)C(=O)O	HWJNMTWBPYQWKU-UHFFFAOYSA-N	No	0.8	182.058	0
343523	6-Fluorodopa			C9H10FNO4	C1=CC(=C(C(=C1CC(C(=O)O)N)F)O)O	AIDLBEYXQMVQQH-UHFFFAOYSA-N	No	-2	215.059	0
9889515	CHF4056			C29H31NO3	C1CCN(CC1)CCOC2=CC=C(C=C2)CC3=C(COC4=C3C=CC(=C4)O)C5=CC=CC=C5	QKFSKKROTLEPHN-UHFFFAOYSA-N	No	5.4	441.23	0
20544780	2H-1-Benzopyran-7-ol			C9H8O2	C1C=CC2=C(O1)C=C(C=C2)O	CAJAFKCGZZJSTG-UHFFFAOYSA-N	No	1.9	148.052	0
193876	Phellamurin	C09808		C26H30O11	CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)C	GRDZTDZJQRPNCN-YIANMRPHSA-N	No	2	518.179	0
16133799	BIM 23056			C71H81N11O9	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC3=CC=CC=C3C=C2)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CC=CC=C8)N	VPTPBEUWKCLZGU-OOSWLFMASA-N	No	8.1	1231.622	0
11757338	Achyrofuran			C32H40O8	CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC3=C2C(=C(C(=C3C(=O)C(C)CC)O)CC=C(C)C)O)O	WXPMFVVMYYHSEH-UHFFFAOYSA-N	No	8.3	552.272	0
9574101	Ximelagatran	D01981	HMDB0015603	C24H35N5O5	CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N	ZXIBCJHYVWYIKI-PZJWPPBQSA-N	No	2.2	473.264	0
7167	BENZOIC ANHYDRIDE			C14H10O3	C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2	CHIHQLCVLOXUJW-UHFFFAOYSA-N	No	3.2	226.063	0
122130331	Locacorten			C27H36F2O6	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F	JWRMHDSINXPDHB-NTXSMRAFSA-N	No	3.9	494.248	0
9873573	S-4048			C32H30ClN3O7	C1C(C1C2=CC=C(C=C2)Cl)COC3(CC(C(C(C3)OC(=O)C=C(C4=CC=CC=C4)N5C=NC6=C5C=CC=N6)O)O)C(=O)O	MYXPHMOLFCUDIL-MLFVSVOESA-N	No	3.8	603.177	0
279819	NSC-638615			C16H19N5O10S	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	FXEUKVKGTKDDIQ-UHFFFAOYSA-N	No	-2.9	473.085	0
108729	Methyl salicylurate			C10H11NO4	COC(=O)CNC(=O)C1=CC=CC=C1O	PXFSDQXXIDCRPA-UHFFFAOYSA-N	No	1.3	209.069	0
441597	Pancratistatin	C08535		C14H15NO8	C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4O)O)O)O)NC3=O)O	VREZDOWOLGNDPW-ALTGWBOUSA-N	No	-1.6	325.08	0
228289	6315-52-2			C16H18O6S2	CC1=CC=C(C=C1)S(=O)(=O)OCCOS(=O)(=O)C2=CC=C(C=C2)C	LZIPBJBQQPZLOR-UHFFFAOYSA-N	No	2.9	370.054	0
10313070	dimethylamino-ethanol			C4H11NO	CC(N(C)C)O	MDLKWDQMIZRIBY-UHFFFAOYSA-N	No	0.1	89.084	0
129831089	propylglutarylcarnitine			C22H40N2O8	CCCC(CCC(=O)C(C(C[N+](C)(C)C)O)C(=O)[O-])C(=O)C(C(C[N+](C)(C)C)O)C(=O)[O-]	RDORYSVQPBRIDF-UHFFFAOYSA-N	No	1	460.278	0
10032123	Cys-Glu-Gln-Tyr-Cys			C25H36N6O10S2	C1=CC(=CC=C1CC(C(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CS)N)O	PEQCICYDBLBWSD-ATIWLJMLSA-N	No	-4.6	644.193	0
91042369	3-nitrotyrosine butyl ester			C13H18N2O5	CCCCOC(=O)C(CC1=CC(=C(C=C1)O)[N+](=O)[O-])N	WPVWTTAYCYDFSM-JTQLQIEISA-N	No	1.9	282.122	0
96750	5-Fluoroindole-3-acetic acid			C10H8FNO2	C1=CC2=C(C=C1F)C(=CN2)CC(=O)O	GWLLOJBOPVNWNF-UHFFFAOYSA-N	No	1.5	193.054	0
451416	KNI-727			C30H41N3O5S	CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSC(C3C(=O)NC(C)(C)C)(C)C)O	CSWRAOHDICNMPU-LLZJGCNPSA-N	No	4.4	555.277	0
27999	3-KETOCARBOFURAN		HMDB0032776	C12H13NO4	CC1(C(=O)C2=C(O1)C(=CC=C2)OC(=O)NC)C	WXNZYYXXILQTKX-UHFFFAOYSA-N	No	1.8	235.084	0
94413	30652-12-1			C8H11NO2	CCN1C=CC(=O)C(=C1C)O	LCWFIBYPSAWVLI-UHFFFAOYSA-N	No	0.9	153.079	0
121732	CP22			C9H13NO2	CCCN1C=CC(=O)C(=C1C)O	BFUSTCYJXIZANF-UHFFFAOYSA-N	No	1.4	167.095	0
3012091	4(1H)-Pyridinone, 3-hydroxy-2-methyl-1-(2-propenyl)-			C9H11NO2	CC1=C(C(=O)C=CN1CC=C)O	FPIZVOQFIJHWIS-UHFFFAOYSA-N	No	1.2	165.079	0
9885087	TAS-301			C23H19NO3	COC1=CC=C(C=C1)C(=C2C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)OC	KUEYYIJXBRWZIB-UHFFFAOYSA-N	No	4.7	357.136	0
6918532	NCX-701			C12H14N2O6	CC(=O)NC1=CC=C(C=C1)OC(=O)CCCO[N+](=O)[O-]	XTMOQAKCOFLCRZ-UHFFFAOYSA-N	No	0.9	282.085	0
5460998	benzene-1,2-diolate			C6H4O2-2	C1=CC=C(C(=C1)[O-])[O-]	YCIMNLLNPGFGHC-UHFFFAOYSA-L	No	2.5	108.021	-2
62798	Entellan			C13H22O4	CCCCOC(=O)C(=C)C.CC(=C)C(=O)OC	WHLPIOPUASGRQN-UHFFFAOYSA-N	Yes	NA	242.152	0
129847524	1,2-dipalmitoylsuccinylglycerol			C39H70O7	CCCCCCCCCCCCCCCC(=O)C1(CC(=O)C(C(C1=O)O)(CO)O)C(=O)CCCCCCCCCCCCCCC	FHXSYXKEQSWPEV-UHFFFAOYSA-N	No	12.3	650.512	0
10410735	Metronidazole oleate			C24H41N3O4	CCCCCCCCC=CCCCCCCCC(=O)OCCN1C(=NC=C1[N+](=O)[O-])C	LXQOUEBSHKPJIR-KHPPLWFESA-N	No	7.8	435.31	0
21159611	Naltrexone Base			C20H23NO4	C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O	DQCKKXVULJGBQN-UWFFTQNDSA-N	No	1.9	341.163	0
3082376	Tauropine	C01616		C5H11NO5S	CC(C(=O)O)NCCS(=O)(=O)O	VHYQDLYSULDZSO-SCSAIBSYSA-N	No	-3.6	197.036	0
5278214	RD3-0028			C8H8S2	C1C2=CC=CC=C2CSS1	KGFBVQXWAXWGDL-UHFFFAOYSA-N	No	2	168.007	0
21864960	dithianaphthalene			C8H6S2	C1=CC=C2C(=C1)C=CSS2	DPHVWRMZSWGLLA-UHFFFAOYSA-N	No	2.6	165.991	0
9837595	Thiourea, (5-phenyl-1,2,4-thiadiazol-3-yl)-			C9H8N4S2	C1=CC=C(C=C1)C2=NC(=NS2)NC(=S)N	SYUDBTUGKORDCD-UHFFFAOYSA-N	No	2	236.019	0
688538	Nor-iso-LSD			C19H23N3O	CCN(CC)C(=O)C1CNC2CC3=CNC4=CC=CC(=C34)C2=C1	SUXLVXOMPKZBOV-SUMWQHHRSA-N	No	2.5	309.184	0
12304966	Lysergic acid ethylamide			C18H21N3O	CCNC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	VEBWTGYUIBTVNR-MLGOLLRUSA-N	No	2.4	295.168	0
4678	DL-Panthenol	D03726	HMDB0004231	C9H19NO4	CC(C)(CO)C(C(=O)NCCCO)O	SNPLKNRPJHDVJA-UHFFFAOYSA-N	No	-0.9	205.131	0
6443209	JL13			C21H21ClN4O5	CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)OC4=C2C=CC=N4.C(=CC(=O)O)C(=O)O	SIEDMRDHKJJFRF-WLHGVMLRSA-N	Yes	NA	444.12	0
69955725	pyridobenzoxazepine			C12H8N2O	C1=CC2=C(C3=C(C=C2)N=CC=C3)ON=C1	VIKLRYNBOIWKMX-UHFFFAOYSA-N	No	2.2	196.064	0
172406	Substance P (1-4)			C22H41N9O4	C1CC(N(C1)C(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)N	GTDHNQNCXUYISG-QAETUUGQSA-N	No	-3	495.328	0
8293	CYTHIOATE	D07768		C8H12NO5PS2	COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N	BSBSDQUZDZXGFN-UHFFFAOYSA-N	No	1.6	296.989	0
24854	Calplus			CaCl2	[Cl-].[Cl-].[Ca+2]	UXVMQQNJUSDDNG-UHFFFAOYSA-L	Yes	NA	109.9	0
440197	4-O-Acetyl-N-acetylneuraminic acid		HMDB0000796	C13H21NO10	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)OC(=O)C	LVBIMVQYUKOENY-FODKYPIKSA-N	No	-2.9	351.117	0
16118707	9-Fluorocortisone			C21H27FO5	CC12CCC(=O)C=C1CCC3C2(C(=O)CC4(C3CCC4(C(=O)CO)O)C)F	BHDHELFREODRJK-XRYUJSLGSA-N	No	1.4	378.184	0
9820434	CHEMBL112671			C20H25NO3	CN(CCCOC1=CC=C(C=C1)CC2=CC=CC=C2)CCC(=O)O	HSXNVULMYZGNGF-UHFFFAOYSA-N	No	1.4	327.183	0
172306	Fiduxosin hydrochloride	D04184		C30H30ClN5O4S	COC1=CC=CC2=C1C3CN(CC3CO2)CCCCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O.Cl	OFPMGRPQOZABPO-GZJHNZOKSA-N	Yes	NA	591.171	0
8128	ADIPONITRILE			C6H8N2	C(CCC#N)CC#N	BTGRAWJCKBQKAO-UHFFFAOYSA-N	No	-0.3	108.069	0
178117	Pyribenzoxim			C32H27N5O8	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)ON=C(C4=CC=CC=C4)C5=CC=CC=C5)OC	OVXMBIVWNJDDSM-UHFFFAOYSA-N	No	6.8	609.186	0
444437	5'-deoxyuridine			C9H12N2O5	CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O	WUBAOANSQGKRHF-XVFCMESISA-N	No	-1.5	228.075	0
344200	Illudin S	C09688		C15H20O4	CC1=C2C(C(C=C2C(=O)C(C13CC3)(C)O)(C)CO)O	DDLLIYKVDWPHJI-RDBSUJKOSA-N	No	0.1	264.136	0
12446351	2-(Isoquinolin-1-yl)acetamide			C11H10N2O	C1=CC=C2C(=C1)C=CN=C2CC(=O)N	NWCOVKVTNAWHIW-UHFFFAOYSA-N	No	1	186.079	0
101108035	Ser-Leu-Lys-Pro-Ala-Ala-Asn-Leu-Pro-Leu-Arg-Phe-NH2			C62H104N18O14	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CO)N	CMVPDIMQOYNPPS-QPTDAXHWSA-N	No	-2	1324.798	0
484071	[1-[(2R,3R)-2-(2,4-difluorophenyl)-2,3-dihydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate			C24H24F2N9O5+	CC(=O)OC[N+]1=CN(N=C1)CC(C2=C(C=C(C=C2)F)F)(C(N3CCN(C3=O)C4=CC=C(C=C4)N5C=NN=N5)O)O	MOYVSZWJEDCYKH-VWNXMTODSA-N	No	1	556.187	1
3002973	TAK-456			C22H21F2N9O2	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(C3=O)C4=CC=C(C=C4)N5C=NN=N5	JTNIHNJCRCYZSU-IVZQSRNASA-N	No	1.4	481.179	0
135469219	Guanosine diphosphate adenosine		HMDB0001501	C20H26N10O14P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=C(NC6=O)N)O)O)OP(=O)(O)O	LHSVDZHIRYSVJP-INFSMZHSSA-N	No	-6.9	692.111	0
6451154	ABT-100			C27H19F3N4O3	CN1C=NC=C1C(COC2=C(C=C(C=C2)C#N)C3=CC=C(C=C3)OC(F)(F)F)(C4=CC=C(C=C4)C#N)O	HEUVRFNVTLGKMZ-SANMLTNESA-N	No	4.6	504.141	0
9831622	LNnT			C26H45NO21	CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)CO)OC4C(C(C(C(O4)CO)O)O)O)O	IEQCXFNWPAHHQR-YKLSGRGUSA-N	No	-8.5	707.248	0
10428639	DELMADINONE	D07783		C21H25ClO3	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C=CC34C)Cl)C)O	ZSAMZEYLGUEVJW-TTYLFXKOSA-N	No	3.2	360.149	0
10135765	DELMADINONE ACETATE	D03675		C23H27ClO4	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C=CC34C)Cl)C)OC(=O)C	CGBCCZZJVKUAMX-DFXBJWIESA-N	No	3.8	402.16	0
10211071	CTK0A7316			C31H44N6O7	CC(C)C(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N	DIBLBAURNYJYBF-XLXZRNDBSA-N	No	-1.4	612.327	0
71446545	386230-21-3			C37H55N7O8	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N	QQXSPGFNSPCHAQ-ANQBNUITSA-N	No	-0.3	725.411	0
134826961	H-Cys-Leu-Val-Lys-Gly-Phe-Tyr-OH			C40H60N8O9S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CS)N	UXVZKNVNZOPKHT-BHONDUSNSA-N	No	-0.6	828.42	0
134826962	H-Thr-Cys-Leu-Val-Lys-Gly-Phe-Tyr-OH			C44H67N9O11S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CS)NC(=O)C(C(C)O)N	NQDITCSDLCQQNI-QSTJYAEUSA-N	No	-1	929.468	0
134826963	H-Leu-Thr-Cys-Leu-Val-Lys-Gly-Phe-Tyr-OH			C50H78N10O12S	CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N	ORFSOWPGCLSWPB-QUKICFMJSA-N	No	0.1	1042.552	0
10455790	CHEMBL333994			C26H19FN4O2	C1CN2C(=O)C(N=C(C3=C2C1=CC=C3)C4=CC=CC=C4F)NC(=O)C5=CC6=CC=CC=C6N5	WKJDXKWFGJWGAS-DEOSSOPVSA-N	No	4.3	438.149	0
11515842	K-182			C21H22N2O3	C1=CC=C2C=C(C=CC2=C1)CN(CCO)CC3=CC=C(C=C3)C(=O)NO	AIEQYWORJOFHKE-UHFFFAOYSA-N	No	2.6	350.163	0
56927706	gold thiosulfate			AuH2O6S4-2	OS(=O)(=O)[S-].OS(=O)(=O)[S-].[Au]	XRUURCPXQDVWGI-UHFFFAOYSA-L	Yes	NA	422.84	-2
11284093	UNII-JWP323ABVS			C29H42N6O4	CCN1C(=CC2=C1C=C(C=C2)C(=N)N)CCC3CCCN3C(=O)CN4CCCCC(C4=O)NCCCC(=O)O	DTJAQQZJSTVZRK-UPVQGACJSA-N	No	-0.4	538.327	0
147301	Guanidine, N-ethyl-N-nitroso-			C3H8N4O	CCN(C(=N)N)N=O	FFUDFWWERMSSIT-UHFFFAOYSA-N	No	0.3	116.07	0
67005	Moskene			C14H18N2O4	CC1=C(C=C2C(=C1[N+](=O)[O-])C(CC2(C)C)(C)C)[N+](=O)[O-]	UHWURQRPEIFIAK-UHFFFAOYSA-N	No	4.5	278.127	0
67350	Musk tibetene			C13H18N2O4	CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C	MINYPECWDZURGR-UHFFFAOYSA-N	No	4.3	266.127	0
21881676	2,4-DIMETHYLVALERONITRILE			C7H13N	CC(C)CC(C)C#N	COXCGWKSEPPDAA-UHFFFAOYSA-N	No	2.2	111.105	0
122305	3-deoxy-3-fluoro-D-glucose			C6H11FO5	C(C(C(C(C(C=O)O)F)O)O)O	RMHCJIQOFXULDL-SLPGGIOYSA-N	No	-2.4	182.059	0
54542561	3-Deoxy-3-fluoro-D-glucitol			C6H13FO5	C(C(C(C(C(CO)O)F)O)O)O	ZEGLBRXQLUKRML-SLPGGIOYSA-N	No	-2.1	184.075	0
53878077	D-Fructose,3-deoxy-3-fluoro-			C6H11FO5	C(C(C(C(C(=O)CO)F)O)O)O	HHVKOFZGBKAVEK-HSUXUTPPSA-N	No	-2.2	182.059	0
129628229	uranophane			CaO11Si2U2	[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-].O=[U+2]=O.O=[U+2]=O.[Ca+2]	DIGAKAQXDMQKIL-UHFFFAOYSA-N	Yes	NA	747.962	0
15967	Terbucarb	C19129		C17H27NO2	CC1=CC(=C(C(=C1)C(C)(C)C)OC(=O)NC)C(C)(C)C	PNRAZZZISDRWMV-UHFFFAOYSA-N	No	5.2	277.204	0
3035735	Chlorpheniramine N-oxide			C16H19ClN2O	C[N+](C)(CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2)[O-]	NMEICKDXQPVPKK-OAHLLOKOSA-N	No	2.8	290.119	0
167925	diethylamine acetate			C6H15NO2	CCNCC.CC(=O)O	UEHUZQKLOWYOMO-UHFFFAOYSA-N	Yes	NA	133.11	0
9869811	UNII-I8NWP25THF			C22H22F3N3O6	CC1(C(=O)N(C(=O)N1)CC(COC2=CC=C(C=C2)C3=CC=C(C=C3)OC(F)(F)F)N(C=O)O)C	IIHFBHZWJNGWRC-INIZCTEOSA-N	No	3.3	481.146	0
54038840	epoxycyclopentenone			C5H4O2	C1CC(=O)C2=C1O2	LKWVXIPHJDQRBI-UHFFFAOYSA-N	No	0.1	96.021	0
5311345	PD123319	C15553		C31H32N4O3	CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C	YSTVFDAKLDMYCR-NDEPHWFRSA-N	No	4.4	508.247	0
3036507	Squalamine lactate			C37H71N3O8S	CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCN)C)O)C)OS(=O)(=O)O.CC(C(=O)O)O	JMNXSNUXDHHTKQ-QVMSTPCGSA-N	Yes	NA	717.496	0
69370	1,2-Benzenedithiol			C6H6S2	C1=CC=C(C(=C1)S)S	JRNVQLOKVMWBFR-UHFFFAOYSA-N	No	2.2	141.991	0
123094	1,3-Benzodithiole-2-thione			C7H4S3	C1=CC=C2C(=C1)SC(=S)S2	PTYIRFMMOVOESN-UHFFFAOYSA-N	No	3.4	183.948	0
60900746	Pronethanol			C16H21NO	CC(C)(C)NCC(C1=CC2=CC=CC=C2C=C1)O	XAUKTRFCTGKZFR-UHFFFAOYSA-N	No	3.2	243.162	0
146012	Nitrendipine M (dehydro)			C18H18N2O6	CCOC(=O)C1=C(N=C(C(=C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C	YEHVABIPGJLMET-UHFFFAOYSA-N	No	3.2	358.116	0
54272689	ureidomalonic acid			C4H6N2O5	C(C(=O)O)(C(=O)O)NC(=O)N	RLGLCRURIZZDGF-UHFFFAOYSA-N	No	-1.6	162.028	0
200844	YS-19			C14H21NO	CC(CCC1=CC=CC=C1)N2CCOCC2	DSNGTKFWFLUXMW-UHFFFAOYSA-N	No	2.6	219.162	0
8199	Diethylene glycol monohexyl ether			C10H22O3	CCCCCCOCCOCCO	GZMAAYIALGURDQ-UHFFFAOYSA-N	No	1.7	190.157	0
9842701	UNII-ZZ64T6XQSM			C23H27N3O2	CC1=CC=CC2=C1N=C(C3=C2N(CC3)C4=C(C=C(C=C4)OC)C)NCCCO	NQPWMHCSZYMRMV-UHFFFAOYSA-N	No	5.1	377.21	0
10459999	Palmitoyl tilisolol			C33H54N2O4	CCCCCCCCCCCCCCCC(=O)OC(CNC(C)(C)C)COC1=CN(C(=O)C2=CC=CC=C21)C	SJYUASZDVSTBHM-UHFFFAOYSA-N	No	9	542.408	0
9993151	L-Aspartic acid, N-(5-amino-2-hydroxybenzoyl)-			C11H12N2O6	C1=CC(=C(C=C1N)C(=O)NC(CC(=O)O)C(=O)O)O	CRLOBZOULVWQSR-ZETCQYMHSA-N	No	-0.2	268.07	0
10446488	5-Aminosalicyl-L-glutamic acid			C12H14N2O6	C1=CC(=C(C=C1N)C(=O)NC(CCC(=O)O)C(=O)O)O	ANPIUFXKXOIJOG-QMMMGPOBSA-N	No	0.2	282.085	0
129497	107188-66-9			C16H23BrN2O3	CCN1CCCC1CNC(=O)C2=CC(=CC(=C2OC)OC)Br	QAECXZXKVURFMR-UHFFFAOYSA-N	No	2.7	370.089	0
129695295	tetragalloylglucopyranose			C34H28O22	C1=C(C=C(C(=C1O)O)O)C(=O)C2(C(OC(C(C2(C(=O)C3=CC(=C(C(=C3)O)O)O)O)(C(=O)C4=CC(=C(C(=C4)O)O)O)O)(C(=O)C5=CC(=C(C(=C5)O)O)O)O)CO)O	CJCWSUNTUUMOBD-SGDGIOCASA-N	No	-0.4	788.107	0
1548926	N-carbamoyl-L-glutamate			C6H8N2O5-2	C(CC(=O)[O-])C(C(=O)[O-])NC(=O)N	LCQLHJZYVOQKHU-VKHMYHEASA-L	No	-1.1	188.043	-2
121237807	terpinyl			C30H50	CC1CCC2CC1(C2(C)C)C3(CCC4CC3(C4(C)C)C56CC(C5(C)C)CCC6C)C	KZMWWGNGEMODTC-UHFFFAOYSA-N	No	10.7	410.391	0
6918277	Finrozole			C18H15FN4O	C1=CC(=CC=C1CC(C(C2=CC=C(C=C2)C#N)N3C=NC=N3)O)F	SLJZVZKQYSKYNV-ZWKOTPCHSA-N	No	2.8	322.123	0
54469680	Ile-Glu-Gly-Arg-pNA			C25H39N9O8	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N	XHKPJGVOUGYSOQ-YRFFXBIPSA-N	No	-3.4	593.292	0
24858429	FDDNP			C18H16FN3	CC(=C(C#N)C#N)C1=CC2=C(C=C1)C=C(C=C2)N(C)CCF	IAVCEBMLYVGBLA-UHFFFAOYSA-N	No	4.3	293.133	0
101226411	DEVD-AFC			C30H36FN5O13	CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)CF)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C	CQGCLSUVDOLWCN-RNVDEAKXSA-N	No	-1.5	693.229	0
23675781	Lithium Carmine			C22H19LiO13	[Li+].CC1=C2C(=CC(=C1C(=O)[O-])O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	HOMSROTYBUUQNI-AEXMGWOMSA-M	Yes	NA	498.099	0
28369	17175-86-9			C7H10O2	CCC=CC=CC(=O)O	GYTGOLDQGRPDNF-UHFFFAOYSA-N	No	1.8	126.068	0
71273	1-propyl-2',6'-pipecoloxylidide			C17H26N2O	CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	ZKMNUMMKYBVTFN-UHFFFAOYSA-N	No	2.9	274.205	0
443212	4,4-Dimethylcholesta-8,14,24-trienol	C11455	HMDB0001023	C29H46O	CC(CCC=C(C)C)C1CC=C2C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C	LFQXEZVYNCBVDO-PBJLWWPKSA-N	No	7.8	410.355	0
154095	Bamet-R2			C26H48ClN3O6Pt	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.N.N.[Cl-].[Pt+2]	RUGJYCHQQOPHCW-UHFFFAOYSA-L	Yes	NA	728.288	0
4018512	2-PHENYLMELATONIN			C19H20N2O2	CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)C3=CC=CC=C3	OFCLARYYBGKCHN-UHFFFAOYSA-N	No	3.3	308.152	0
5311277	UNII-8YYY3F3G47			C23H31FO	CCCC1=C(C(=C(C=C1C(C)C)C(C)C)C(C)O)C2=CC=C(C=C2)F	VDTWKXAPIQBOMO-UHFFFAOYSA-N	No	6.8	342.236	0
448002	NNGH			C13H20N2O5S	CC(C)CN(CC(=O)NO)S(=O)(=O)C1=CC=C(C=C1)OC	JIRXORZYIXSWOB-UHFFFAOYSA-N	No	1.2	316.109	0
56710	FC 142			C17H26N2O3	CCN(CC)C(=O)CN(C1=C(C=CC=C1C)C)C(=O)OCC	IBKFROSLVIUNSK-UHFFFAOYSA-N	No	3	306.194	0
3030009	AC1MHP0H			C15H22ClNO4	CCN(CC)CCOC(=O)C1=CC=CC=C1C(=O)OC.Cl	NVEHNFYZQULDPC-UHFFFAOYSA-N	Yes	NA	315.124	0
129664812	dihydroxy-di-n-propylnitrosamine			C6H16N2O3	CCC[N+](CCC)(N=O)O.[OH-]	OKUFYOLUKXUFMT-UHFFFAOYSA-M	Yes	NA	164.116	0
301929	LL-Z1271alpha			C17H20O5	CC12CCCC3(C1C(C=C4C2=CC(=O)OC4OC)OC3=O)C	XFWZBMTTXLUWKW-YIUHCBHRSA-N	No	1.8	304.131	0
3521	guanidinoethyl disulfide			C6H16N6S2	C(CSSCCN=C(N)N)N=C(N)N	IRMTXMJNHRISQH-UHFFFAOYSA-N	No	-2.2	236.088	0
9578661	Ceftizoxime alapivoxil	C21592		C22H28N6O8S2	CC(C(=O)NC1=NC(=CS1)C(=NOC)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)OCOC(=O)C(C)(C)C)N	VOPANQNVVCPHQR-IVVGYLHBSA-N	No	1.1	568.141	0
11592784	UNII-9O83X0C77V			C42H83NO5	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CC(CCCCCCCCCCCC)O)O)O	GBGUSZWBYGKEBA-VBYMIUBRSA-N	No	15	681.627	0
23508675	n-glycidylacrylamide			C6H9NO2	C=CC(=O)NCC1CO1	PSCWDXZBRYGBDI-UHFFFAOYSA-N	No	-0.2	127.063	0
73930	N-Octadecylacrylamide			C21H41NO	CCCCCCCCCCCCCCCCCCNC(=O)C=C	CNWVYEGPPMQTKA-UHFFFAOYSA-N	No	9	323.319	0
134826956	Z-Ile-Glu(OtBu)-Ala-Leu-CHO			C33H50N4O9	CCC(C)C(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)C=O)NC(=O)OCC1=CC=CC=C1	SOXGKUDXOMJAHZ-JFXRXQHUSA-N	No	3.9	646.358	0
332208	2-(3,4,5-Trimethoxyphenyl)-4H-chromen-4-one		HMDB0033639	C18H16O5	COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=CC=CC=C3O2	QCXAJQVDUHKDEL-UHFFFAOYSA-N	No	3.5	312.1	0
135925401	AD 138			C16H21Cl2N3O2S	CC(C)SC1=CC=[N+](C=C1)COC[N+]2=CC=C(C=C2)C=NO.[Cl-].[Cl-]	YDVFVNAXDTYZDL-UHFFFAOYSA-M	Yes	NA	389.073	0
23693550	Franol			C39H50N7NaO11	CCC1(C(=O)NC(=O)[N-]C1=O)C2=CC=CC=C2.CC(C(C1=CC=CC=C1)O)NC.CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC1=CC=CC=C1OCC(CO)O.O.[Na+]	FRSADJTWTDJRBY-IWPMNCBDSA-M	Yes	NA	815.347	0
31343	BUTONATE	"D03194;C18967"		C8H14Cl3O5P	CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC	BKAQXYNWONVOAX-UHFFFAOYSA-N	No	2.2	325.964	0
87632550	gamma-Glutamylfelinylglycine			C15H27N3O7S	CC(C)(CCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	IWZOUBIWPYHNIH-UWVGGRQHSA-N	No	-3.8	393.157	0
63085	3,3',4,5,5'-Pentachlorobiphenyl			C12H5Cl5	C1=C(C=C(C=C1Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl	MXVAYAXIPRGORY-UHFFFAOYSA-N	No	6.8	325.88	0
5328887	CHEMBL101917			C18H13Cl2N3O2	COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=C(C=C(C=C3)Cl)Cl)OC	IUZCVUGIDCZCEQ-UHFFFAOYSA-N	No	5.2	373.038	0
121929	AMBTD			C9H11N3O2S	CC1=NS(=O)(=O)C2=C(N1)C=C(C=C2)CN	LBSXFXZKPFLDPO-UHFFFAOYSA-N	No	-0.8	225.057	0
206530	(s)-oxybutynin			C22H31NO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	XIQVNETUBQGFHX-JOCHJYFZSA-N	No	4.2	357.23	0
2761491	2-Chloro-L-phenylalanine			C9H10ClNO2	C1=CC=C(C(=C1)CC(C(=O)O)N)Cl	CVZZNRXMDCOHBG-QMMMGPOBSA-N	No	-0.8	199.04	0
134826955	P-Glu-Trp-Pro-Arg-Pro-Glu-Ile-Pro-Pro			C53H78N13O17P	CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCC(=O)O)NP(=O)(O)O	LZCPUWHYDGBLHJ-CSCXCSGISA-N	No	-1.8	1199.538	0
129579	TA 993			C23H28N2O3S	CC1=CC=C(C=C1)C2C(C(=O)N(C3=C(S2)C=C(C=C3)C)CCN(C)C)OC(=O)C	FVGKAJGOHWOXLU-UHFFFAOYSA-N	No	3.8	412.182	0
219049	Nolomirole hydrochloride			C19H28ClNO4	CC(C)C(=O)OC1=C(C2=C(CC(CC2)NC)C=C1)OC(=O)C(C)C.Cl	TWTMQRXNAZGSCE-UHFFFAOYSA-N	Yes	NA	369.171	0
6918482	CHF-1024			C11H16ClNO2	CNC1CCC2=C(C1)C=CC(=C2O)O.Cl	MIMDMPWWTWVHFK-UHFFFAOYSA-N	Yes	NA	229.087	0
213050	NK-3201			C31H29N5O6	C1=CC=C(C=C1)CC(C(=O)C(=O)CCCOC2=CC=CC=N2)NC(=O)CN3C(=NC=C(C3=O)NC=O)C4=CC=CC=C4	QOANBAXBOLUAFA-UHFFFAOYSA-N	No	2.5	567.212	0
129651096	glycolate platinum			C4H8O6Pt	C(C(=O)O)O.C(C(=O)O)O.[Pt]	LFCYHWQKLKWKNQ-UHFFFAOYSA-N	Yes	NA	346.997	0
93032	(S)-dimethyl 2-aminopentanedioate			C7H13NO4	COC(=O)CCC(C(=O)OC)N	YEJSPQZHMWGIGP-YFKPBYRVSA-N	No	-0.6	175.084	0
6960	Trioctyl trimellitate			C33H54O6	CCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC	JNXDCMUUZNIWPQ-UHFFFAOYSA-N	No	11.7	546.392	0
196462	Ketosteril			C31H46O15S	CCC(C)C(=O)C(=O)O.CC(C)CC(=O)C(=O)O.CC(C)C(=O)C(=O)O.CSCCC(C(=O)O)O.C1=CC=C(C=C1)CC(=O)C(=O)O	GYVADCQLHHMYLW-UHFFFAOYSA-N	Yes	NA	690.256	0
75212	2225-23-2			C16H18O4S4	CC1=CC=C(C=C1)S(=O)(=O)SCCSS(=O)(=O)C2=CC=C(C=C2)C	DUFUGAKEFZRFEQ-UHFFFAOYSA-N	No	3.7	402.009	0
9799240	CHEMBL131685			C17H17ClFN3O3	CC1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F)N	FGAPXYWEQVSGDJ-JVXZTZIISA-N	No	0.4	365.094	0
464031	367281-53-6			C35H48FN5O5S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)(C)C)NC(=O)CNCC2=CC(=CC=C2)F)O)S(=O)(=O)C3=CC=C(C=C3)N	IXZYCIFRVZKVRJ-RKKDRKJOSA-N	No	4.7	669.336	0
11778225	Octadecatetraenoic acid			C18H28O2	CCCCCCCCCC=CC=CC=CC=CC(=O)O	LGHXTTIAZFVCCU-SSVNFBSYSA-N	No	6.8	276.209	0
388136	4-Demethylpenclomedine			C7H4Cl5NO2	COC1=C(C(=O)C(=C(N1)C(Cl)(Cl)Cl)Cl)Cl	GUYGGZGIKZIRFO-UHFFFAOYSA-N	No	3.6	310.866	0
2466	bufexamac	D01271		C12H17NO3	CCCCOC1=CC=C(C=C1)CC(=O)NO	MXJWRABVEGLYDG-UHFFFAOYSA-N	No	1.9	223.121	0
178103	enrasentan			C29H30O8	CCCOC1=CC2=C(C=C1)C(C(C2C3=C(C=C(C=C3)OC)OCCO)C(=O)O)C4=CC5=C(C=C4)OCO5	GLCKXJLCYIJMRB-UPRLRBBYSA-N	No	4.6	506.194	0
60918	145158-71-0			C16H23N5O	CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC	IKBKZGMPCYNSLU-UHFFFAOYSA-N	No	2.6	301.19	0
9818888	1-Hydroxy Valdecoxib			C16H14N2O4S	C1=CC=C(C=C1)C2=NOC(=C2C3=CC=C(C=C3)S(=O)(=O)N)CO	UJSFKTUZOASIPA-UHFFFAOYSA-N	No	1.4	330.067	0
85555	16707-41-8			C17H10N2O3	C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)N4C(=O)C=CC4=O	BGGCPIFVRJFAKF-UHFFFAOYSA-N	No	2.5	290.069	0
136918808	Arsenazo-DBN			C22H14AsBr2N5O13S2	C1=CC=C(C(=C1)N=NC2=C(C=C3C=C(C(=C(C3=C2O)O)N=NC4=C(C=C(C=C4Br)[N+](=O)[O-])Br)S(=O)(=O)O)S(=O)(=O)O)[As](=O)(O)O	UPLVOXNJUSRCOX-UHFFFAOYSA-N	No	NA	854.759	0
8212	STEAROYL CHLORIDE			C18H35ClO	CCCCCCCCCCCCCCCCCC(=O)Cl	WTBAHSZERDXKKZ-UHFFFAOYSA-N	No	8.4	302.238	0
10149236	144034-84-4			C14H17N5	CNCCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3	HTVLSIBBGWEXCH-UHFFFAOYSA-N	No	1.6	255.148	0
6323322	FXV673			C25H27N4O4+	CC(C(CC1=CC=CC(=C1)C(=[NH2+])N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]	PFGVNLZDWRZPJW-OPAMFIHVSA-O	No	2	447.203	1
259191	5-Methoxy-1H-indole-3-carboxylic acid			C10H9NO3	COC1=CC2=C(C=C1)NC=C2C(=O)O	RVVSEZGJCOAUED-UHFFFAOYSA-N	No	2	191.058	0
134826950	Arg-Arg-Pro-Pro-Gly-Ser-Trp-Pro-Leu-Arg			C55H88N20O12	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CO)NC(=O)CNC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N	UBADYGZHXGFXIY-IIMOKITMSA-N	No	-6.4	1220.689	0
197127	Sordarin			C27H40O8	CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C(C(C(O5)C)OC)O)O	OGGVRVMISBQNMQ-MDGIRFSOSA-N	No	1.5	492.272	0
131740924	retinal palmitate			C36H59O3-	CCCCCCCCCCCCCCCC(=O)[O-].CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C	SVLIJQOLCSMADM-FUTAMACOSA-M	Yes	NA	539.446	-1
12230	Ethyl methyl sulfide		HMDB0031238	C3H8S	CCSC	WXEHBUMAEPOYKP-UHFFFAOYSA-N	No	1.5	76.035	0
17151	TETRAHYDROFURFURYL METHACRYLATE			C9H14O3	CC(=C)C(=O)OCC1CCCO1	LCXXNKZQVOXMEH-UHFFFAOYSA-N	No	1.5	170.094	0
154339	Rcc 36			C22H32ClNO3	CCNCC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.Cl	AEPBOUHKRSABGU-UHFFFAOYSA-N	Yes	NA	393.207	0
10701737	Polygalasaponin XXXI	C17417		C75H112O36	CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)OC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC	HDLNHPZHTNFCNP-JJEFWQELSA-N	No	-1.9	1588.693	0
73427345	GM1b-GalNac			C65H112N4O36	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)O)O)NC(=O)C)O	CRFZFPHVARIXKI-SAMIXPOXSA-N	No	-6.6	1524.706	0
19085551	Z-350			C40H43N3O5	CC1=CC=C(C=C1)C(CCN2CCN(CC2)C3=CC=CC=C3OC)OC4=CC=C(C=C4)C(=O)C5=CN(C6=CC=CC=C65)CCCC(=O)O	QAMJKGFUHUBPQN-UHFFFAOYSA-N	No	4.7	645.32	0
23677832	Triclofos sodium	D00388		C2H3Cl3NaO4P	C(C(Cl)(Cl)Cl)OP(=O)(O)[O-].[Na+]	WFKJEZKHPGDCRK-UHFFFAOYSA-M	Yes	NA	249.873	0
65996	Sameridine			C21H34N2O	CCCCCCN1CCC(CC1)(C2=CC=CC=C2)C(=O)N(C)CC	TYWUGCGYWNSRPS-UHFFFAOYSA-N	No	4.4	330.267	0
53931759	HCL-31D			C26H29N3O5	COC1=C(C=C(C=C1)CNCC(COC2=CC=C(C3=CC=CC=C32)C4=NNC(=O)CC4)O)OC	IRPJNGIIGYPASH-UHFFFAOYSA-N	No	2.5	463.211	0
9954410	BB-823			C22H30N4O3S	CCOCC(CC(C)C)NS(=O)(=O)C1=CC=C(C=C1)CN2C(=NC3=C2C=CN=C3)C	BCRDOIMCNBBVGM-IBGZPJMESA-N	No	3.3	430.204	0
107909	Phosphorous acid		HMDB0001443	H3O3P	OP(O)O	OJMIONKXNSYLSR-UHFFFAOYSA-N	No	-1.5	81.982	0
132712	Bibn-99			C31H42ClN5O3	CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC1)CC(=O)N2C3=C(C=C(C=C3)Cl)C(=O)NC4=C2N=CC=C4	LUPAFPUKESJDMZ-UHFFFAOYSA-N	No	4.5	567.298	0
9904604	SCHEMBL5178467			C17H24FN3O	C1CC(=O)N(C1)CCCN2CCN(CC2)C3=CC=C(C=C3)F	IXBOMVODGPKDJS-UHFFFAOYSA-N	No	1.9	305.19	0
5242187	Ethane-1,1-diamine			C2H8N2	CC(N)N	WVRIJHGUJNXDRZ-UHFFFAOYSA-N	No	-1.1	60.069	0
20082639	2-bromo-N-(2-hydroxyethyl)acetamide			C4H8BrNO2	C(CO)NC(=O)CBr	FSFIGNVAEPSXMY-UHFFFAOYSA-N	No	-0.7	180.974	0
188343	N-Bromoacetylethanolamine phosphate			C4H9BrNO5P	C(COP(=O)(O)O)NC(=O)CBr	MUORYJVNLAHVKL-UHFFFAOYSA-N	No	-1.4	260.94	0
60204017	ML 337			C21H20FNO3	COC1=CC=C(C=C1)C#CC2=CC(=C(C=C2)C(=O)N3CCCC(C3)O)F	QBCRLDPMQHPGIM-QGZVFWFLSA-N	No	3.3	353.143	0
12955779	4|A-Hydroxy Cholesterol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-GFYXKKFXSA-N	No	7.4	402.35	0
52920453	5-(3',5'-dihydroxyphenyl)-gamma-valerolactone		HMDB0041692	C11H12O4	C1CC(=O)OC1CC2=CC(=CC(=C2)O)O	WAKFBGOXOFLZLZ-UHFFFAOYSA-N	No	1.5	208.074	0
9914030	VP-343			C32H29N3O3	CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)N4CC5CC(CN5C6=CC=CC=C64)O	UACMTQPSUBFZOR-FTJBHMTQSA-N	No	5.2	503.221	0
88245685	16-DHPS			C21H30O5S	CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C	VKIDWBKYXUWBJK-RRPFGEQOSA-N	No	3.5	394.181	0
6442411	POLIUMOSIDE			C35H46O19	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O	YMWRMAOPKNYHMZ-VMPITWQZSA-N	No	-1.6	770.263	0
11765904	Brandioside			C37H48O20	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O	RIHCCESRYIALPG-LQTIFAKJSA-N	No	-1	812.274	0
604519	Ipidacrine			C12H16N2	C1CCC2=C(C1)C(=C3CCCC3=N2)N	YLUSMKAJIQOXPV-UHFFFAOYSA-N	No	2.1	188.131	0
101474	Testosterone benzoate			C26H32O3	CC12CCC3C(C1CCC2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)CCC35C	RZJSCADWIWNGKI-IXKNJLPQSA-N	No	5.6	392.235	0
13245201	O-Pentylhydroxylamine			C5H13NO	CCCCCON	VBPVZDFRUFVPDV-UHFFFAOYSA-N	No	1.1	103.1	0
9588880	CBM-11			C7H15BrClN2O2P	C1CN(P(=O)(OC1)NCCCl)CCBr	CQEQYBJQFPXKPE-AWEZNQCLSA-N	No	1	303.974	0
131119	MS-073			C31H33N3O2	C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CCN(CC4)CC(COC5=CC=CC6=C5C=CC=N6)O	YLQSXCMKFKBZLE-UHFFFAOYSA-N	No	4.9	479.257	0
6495	2,2-DIMETHOXYPROPANE			C5H12O2	CC(C)(OC)OC	HEWZVZIVELJPQZ-UHFFFAOYSA-N	No	0.6	104.084	0
12623	trimethyltin hydride			C3H10Sn	C[SnH](C)C	UKHQRARQNZOXRL-UHFFFAOYSA-N	No	NA	165.98	0
445935	ALPHA-L-ARABINOFURANOSE			C5H10O5	C(C1C(C(C(O1)O)O)O)O	HMFHBZSHGGEWLO-QMKXCQHVSA-N	No	-2	150.053	0
137240676	n-(aminoiminomethyl)-1-methyl-1h-indole-2-carboxamide			C11H12N4O	CN1C2=CC=CC=C2C=C1C(=O)NC=NN	IPWQHQXMHGHPQI-UHFFFAOYSA-N	No	1.5	216.101	0
65262	18656-40-1			C32H64NO8P	CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	IJFVSSZAOYLHEE-UHFFFAOYSA-N	No	9.1	621.437	0
3645780	CHPG			C8H8ClNO3	C1=CC(=C(C=C1O)C(C(=O)O)N)Cl	UNIDAFCQFPGYJJ-UHFFFAOYSA-N	No	-1.4	201.019	0
6604704	(1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid			C7H11NO4	C1CC(CC1C(=O)O)(C(=O)O)N	YFYNOWXBIBKGHB-FFWSUHOLSA-N	No	-3.2	173.069	0
90864515	SCHEMBL16819894			C14H12FNO5	C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)CF)[N+](=O)[O-]	XHYUTFGYDSYPCL-UHFFFAOYSA-N	No	1.6	293.07	0
12656145	4,4-dimethylpentanenitrile			C7H13N	CC(C)(C)CCC#N	VXVUDUCBEZFQGY-UHFFFAOYSA-N	No	2	111.105	0
94242	Benzene, (3-chloro-1-propenyl)-			C9H9Cl	C1=CC=C(C=C1)C=CCCl	IWTYTFSSTWXZFU-UHFFFAOYSA-N	No	3.2	152.039	0
657048	GW2331			C27H36F2N2O4	CCCCCCCN(CCC1=CC=C(C=C1)OC(C)(CC)C(=O)O)C(=O)NC2=C(C=C(C=C2)F)F	VGSJXSLGVQINOL-MHZLTWQESA-N	No	6.8	490.264	0
10344307	CHEMBL88520			C23H34N4O6	CC(C)CC1C(CCCOC2=CC=C(CC(NC1=O)C(=O)NCC(=O)NC)C=C2)C(=O)NO	HFAGTNGCAZYYLZ-OTWHNJEPSA-N	No	1.1	462.248	0
10945668	Ethenodeoxyadenosine		HMDB0001786	C12H13N5O3	C1C(C(OC1N2C=NC3=C2N=CN4C3=NC=C4)CO)O	XQQIMTUYVDUWKJ-DJLDLDEBSA-N	No	0.7	275.102	0
129668780	ethenodeoxycytidine			C11H13N3O4	C1=CC2(C1C(C(O2)CO)O)N3C=CC(=NC3=O)N	OJEBFHHDRRHWQB-JBBGHMQTSA-N	No	-1.7	251.091	0
53979188	1-(2,4-dichlorobenzyl)-indazole-3-acrylic acid			C17H12Cl2N2O2	C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C=CC(=O)O	JXBHFVLHFJMKPK-UHFFFAOYSA-N	No	4.4	346.028	0
9841194	UNII-E77ZI5NHP7			C17H12Cl2N2O2	C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C=CC(=O)O	JXBHFVLHFJMKPK-BQYQJAHWSA-N	No	4.4	346.028	0
129844319	1-chloro-1,2-difluorovinyl difluoromethyl ether			C6Cl2F8O	C(=C(F)Cl)(C(OC(C(=C(F)Cl)F)(F)F)(F)F)F	VQXDJXBZXPCGDJ-CCAGOZQPSA-N	No	3.8	309.92	0
74321	1691-17-4			C2H2F4O	C(OC(F)F)(F)F	IOCGMLSHRBHNCM-UHFFFAOYSA-N	No	2	118.004	0
368998	3,8,13,18,23-Pentaazapentacosane			C20H47N5	CCNCCCCNCCCCNCCCCNCCCCNCC	NPPQUDMGFNXAFH-UHFFFAOYSA-N	No	1.7	357.383	0
151427	1-Methyl-4-piperidyl acetate			C8H15NO2	CC(=O)OC1CCN(CC1)C	RWPYOAUYOSFJQV-UHFFFAOYSA-N	No	0.7	157.11	0
194578	Calcium ionophore II			C28H48N2O3	C1CCC(CC1)N(C2CCCCC2)C(=O)COCC(=O)N(C3CCCCC3)C4CCCCC4	URAUKAJXWWFQSU-UHFFFAOYSA-N	No	6.4	460.366	0
10037864	S-methyl-KE-298			C13H16O3S	CC1=CC=C(C=C1)C(=O)CC(CSC)C(=O)O	WRIZBWMOURRWRW-UHFFFAOYSA-N	No	2.1	252.082	0
82916	1,5-CYCLOOCTADIENE			C8H12	C1CC=CCCC=C1	VYXHVRARDIDEHS-QGTKBVGQSA-N	No	3.2	108.094	0
15550	Cyclooctadiene			C8H12	C1CCC=CC=CC1	RRKODOZNUZCUBN-UHFFFAOYSA-N	No	3.3	108.094	0
9803375	BIRT-377			C18H15BrCl2N2O2	CC1(C(=O)N(C(=O)N1C)C2=CC(=CC(=C2)Cl)Cl)CC3=CC=C(C=C3)Br	FJNJHZQMQRVZEE-GOSISDBHSA-N	No	5	439.969	0
9916871	CHEMBL348601			C30H40N8O6	COC1=CC=C(C=C1)CNC2=NC(=NC3=C2N=C(N=C3NCC4=CC=C(C=C4)OC)N(CCO)CCO)N(CCO)CCO	YLCHOQKGZQGCKW-UHFFFAOYSA-N	No	1.7	608.307	0
11307993	nu3108			C30H40N8O6	CC(CNC1=NC2=C(C(=N1)NCC3=CC(=C(C=C3)OC)OC)N=C(N=C2NCC4=CC(=C(C=C4)OC)OC)NCC(C)O)O	TZNGEPFGWXQHNH-UHFFFAOYSA-N	No	3.6	608.307	0
16217327	Silver-copper			AgCu	[Cu].[Ag]	NEIHULKJZQTQKJ-UHFFFAOYSA-N	Yes	NA	169.835	0
129858561	4-hydroxy-biphenyl-o-sulfate			C12H8O5S	C1=CC=C(C=C1)C2=C3C(=C(C=C2)O)OS(=O)(=O)O3	PQORCPQUBTYNLY-UHFFFAOYSA-N	No	2.7	264.009	0
5282911	13-hydroxyoctadecanoic acid		HMDB0061662	C18H36O3	CCCCCC(CCCCCCCCCCCC(=O)O)O	MRWKWISFCDSNQN-UHFFFAOYSA-N	No	6.3	300.266	0
56841595	Cold-Eeze			C14H29NO16Zn	C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(=O)O)N.[Zn]	VPPJSHXLGRHCRV-XRDLMGPZSA-N	Yes	NA	531.078	0
5362793	Methyl linolelaidate			C19H34O2	CCCCCC=CCC=CCCCCCCCC(=O)OC	WTTJVINHCBCLGX-ZDVGBALWSA-N	No	6.9	294.256	0
121945	dansyllysine			C18H25N3O4S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCC(C(=O)O)N	VQPRNSWQIAHPMS-HNNXBMFYSA-N	No	-0.1	379.157	0
100982108	Biotinylaminopropylammonium			C13H25N4O2S+	C1C2C(C(S1)CCCCC(=O)NCCC[NH3+])NC(=O)N2	LKPUEUXUOQHTRS-NHCYSSNCSA-O	No	-0.5	301.17	1
9830692	NTE-122			C38H58N6O2	CN(C)C1=CC=C(C=C1)NC(=O)N(CC2CCC(CC2)CN(C3CCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCC5	SIHFCVXQGXGQQO-UHFFFAOYSA-N	No	7.6	630.462	0
127928	Cdp-840			C25H27NO2	COC1=C(C=C(C=C1)C(CC2=CC=NC=C2)C3=CC=CC=C3)OC4CCCC4	UTUUPXBCDMQYRR-HSZRJFAPSA-N	No	5.7	373.204	0
14036811	Alisol B 23-acetate			C32H50O5	CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	NLOAQXKIIGTTRE-JSWHPQHOSA-N	No	5.4	514.366	0
9904001	13-cis-Retinol	C19962	"HMDB0000305;HMDB0006216;HMDB0006217;HMDB0006221"	C20H30O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C	FPIPGXGPPPQFEQ-HWCYFHEPSA-N	No	5.7	286.23	0
182557	UNII-V79VN3HWQZ			C30H51N2O3+	CC12CCC3C(C1CC(C2O)[N+]4(CCCC4)CC=C)CCC5C3(CC(C(C5)O)N6CCOCC6)C	IHSGDUHUXOPCHC-GUGJMVMRSA-N	No	4.5	487.39	1
70976	6-Methylthioguanine			C6H7N5S	CSC1=NC(=NC2=C1NC=N2)N	YEGKYFQLKYGHAR-UHFFFAOYSA-N	No	0.3	181.042	0
9838763	NS-49			C9H13FN2O3S	CS(=O)(=O)NC1=CC(=C(C=C1)F)C(CN)O	XYLJNMCMDOOJRW-VIFPVBQESA-N	No	-0.8	248.063	0
42604622	7,8,3',4'-tetrahydroxyisoflavone		HMDB0041702	C15H10O6	C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3O)O)O)O	VMOBWBRUROXCOO-UHFFFAOYSA-N	No	1.8	286.048	0
5466141	NSC678115		HMDB0133988	C15H10O6	C1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O)O	QMMUPEDRUCMYIY-UHFFFAOYSA-N	No	1.8	286.048	0
6063386	6-Hydroxygenistein		HMDB0041688	C15H10O6	C1=CC(=CC=C1C2=COC3=CC(=C(C(=C3C2=O)O)O)O)O	HDXSEWOOSVMREY-UHFFFAOYSA-N	No	2.3	286.048	0
54728923	SCHEMBL4104591			C15H10O6	C1=CC(=CC=C1C2=C(C3=C(C=C(C=C3OC2=O)O)O)O)O	TXPADJQVZAFBTP-UHFFFAOYSA-N	No	2.4	286.048	0
10542374	3',4',5,7,8-Pentahydroxyisoflavone		HMDB0041689	C15H10O7	C1=CC(=C(C=C1C2=COC3=C(C2=O)C(=CC(=C3O)O)O)O)O	USQGZNXXBDCNQF-UHFFFAOYSA-N	No	2	302.043	0
10733103	3',4',5,6,7-Pentahydroxyisoflavone		HMDB0041687	C15H10O7	C1=CC(=C(C=C1C2=COC3=CC(=C(C(=C3C2=O)O)O)O)O)O	BIDDAFIPYBBDES-UHFFFAOYSA-N	No	2	302.043	0
92970	3785-90-8			C10H6N2O	C1=CC(=CC=C1C=C(C#N)C#N)O	FNCOVSWSZZVFBQ-UHFFFAOYSA-N	No	1.8	170.048	0
463383	ala-d4T-MP			C13H18N3O8P	CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(NC(C)C(=O)O)O	LEWGXEFLCSVQEP-CBMCFHRWSA-N	No	-1.7	375.083	0
135413525	PELDESINE	D05396		C12H11N5O	C1=CC(=CN=C1)CC2=CNC3=C2N=C(NC3=O)N	DOHVAKFYAHLCJP-UHFFFAOYSA-N	No	0.1	241.096	0
25077385	ALX40-4C			C56H113N37O10	CC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N	LGLVVVCSQBZONM-HCCLCSBVSA-N	No	-13.9	1463.947	0
10343747	YVAD-CHO			C21H30N4O7	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C(CC1=CC=C(C=C1)O)N	HWLANCVZPRATJR-GKEYINFOSA-N	No	-3.7	450.211	0
19862435	epoxybutanediol			C4H8O3	CCC1C(O1)(O)O	GJVBUYQZKQYUSX-UHFFFAOYSA-N	No	-0.5	104.047	0
6436053	Samixogrel			C25H25ClN2O4S	C1=CC(=CN=C1)C(=CCCCC(=O)O)C2=CC=C(C=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl	LGHLGTHRJNIRCA-ZXKDJJQISA-N	No	5	484.122	0
448055	(R)-(-)-Rolipram			C16H21NO3	COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3	HJORMJIFDVBMOB-LBPRGKRZSA-N	No	2.2	275.152	0
551446	1,1-Dimethoxyoctadecane			C20H42O2	CCCCCCCCCCCCCCCCCC(OC)OC	YDFMLZBWAXMUEX-UHFFFAOYSA-N	No	8.9	314.318	0
8290	Octyl diphenyl phosphate			C20H27O4P	CCCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2	YAFOVCNAQTZDQB-UHFFFAOYSA-N	No	6.6	362.165	0
24817	ZIRCONIUM TETRACHLORIDE			Cl4Zr	Cl[Zr](Cl)(Cl)Cl	DUNKXUFBGCUVQW-UHFFFAOYSA-J	No	NA	231.777	0
2735043	15708-42-6			C10H15FeN2NaO8	C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)O.[Na+].[Fe]	KWDVOSKBHNYJOX-UHFFFAOYSA-M	Yes	NA	370.008	0
9911974	Troglitazone quinone			C24H27NO6S	CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O)C	QUTRCNCTMKKAPZ-UHFFFAOYSA-N	No	3.2	457.156	0
9846786	SCHEMBL8189034			C29H30N2OS	CCC1=C(C(=CC=C1)CC)NC(=O)NC2=C(C3=CC4=C(CCC4)C=C3S2)C5=CC=CC=C5C	VXKLVOZWYQOWEW-UHFFFAOYSA-N	No	8.3	454.208	0
135475357	Chrysamine G			C26H16N4Na2O6	C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)[O-])C(=O)O)N=NC4=CC(=C(C=C4)[O-])C(=O)O.[Na+].[Na+]	AZOPGDOIOXKJRA-UHFFFAOYSA-L	Yes	NA	526.087	0
160843	Chrysamine G			C26H18N4O6	C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)N=NC4=CC(=C(C=C4)O)C(=O)O	XFFSCOOTVXBLCK-UHFFFAOYSA-N	No	6.5	482.123	0
72916	Urazole			C2H3N3O2	C1(=O)NC(=O)NN1	UDATXMIGEVPXTR-UHFFFAOYSA-N	No	-1.1	101.023	0
69884447	Boc-Val-Pro-Arg-pNA			C27H42N8O7	CC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OC(C)(C)C	VINIXGDWWDBOAU-ACRUOGEOSA-N	No	1.6	590.318	0
679497	56613-61-7			C9H10N2O4	C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-]	GTVVZTAFGPQSPC-MRVPVSSYSA-N	No	-1.2	210.064	0
155578	D-Kyotorphin			C15H23N5O4	C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)O	JXNRXNCCROJZFB-NWDGAFQWSA-N	No	-4.3	337.175	0
101139110	A biotinylated 11-deoxycortisol tracer			C36H55N5O7S	CC12CCC(=NOCC(=O)NCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)C=C1CCC5C2CCC6(C5CCC6(C(=O)CO)O)C	ORZPJDKSJLDPOC-JNGQQNOSSA-N	No	2.7	701.382	0
10343504	Thr-His-Lys			C16H28N6O5	CC(C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)O)N)O	FKIGTIXHSRNKJU-UHFFFAOYSA-N	No	-4.6	384.212	0
8354	N-(Hydroxymethyl)phthalimide			C9H7NO3	C1=CC=C2C(=C1)C(=O)N(C2=O)CO	MNSGOOCAMMSKGI-UHFFFAOYSA-N	No	1.5	177.043	0
7061393	2-(4-hydroxy-1H-indol-3-yl)acetic Acid			C10H9NO3	C1=CC2=C(C(=C1)O)C(=CN2)CC(=O)O	IGOSTOCJEXIQIA-UHFFFAOYSA-N	No	1.2	191.058	0
23662596	Sodium 2,3,4-trichlorophenolate			C6H2Cl3NaO	C1=CC(=C(C(=C1[O-])Cl)Cl)Cl.[Na+]	YFPNAQYEHBHHHI-UHFFFAOYSA-M	Yes	NA	217.907	0
9824350	Cipemastat	D03517		C22H36N4O5	CC1(C(=O)N(C(=O)N1C)CC(C(CC2CCCC2)C(=O)N3CCCCC3)C(=O)NO)C	GFUITADOEPNRML-SJORKVTESA-N	No	1.6	436.269	0
439570	(-)-Carvone	C01767		C10H14O	CC1=CCC(CC1=O)C(=C)C	ULDHMXUKGWMISQ-SECBINFHSA-N	No	2.4	150.104	0
12618861	cyanoaziridine			C3H4N2	C1CN1C#N	QVDCANBBJMFTOO-UHFFFAOYSA-N	No	0.3	68.037	0
3166	drofenine			C20H31NO2	CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2	AGJBLWCLQCKRJP-UHFFFAOYSA-N	No	5.3	317.235	0
160179	Perlolyrine	C09231	HMDB0030327	C16H12N2O2	C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO	KFUCYPGCMLPUMT-UHFFFAOYSA-N	No	2.2	264.09	0
176920	Ourateacatechin			C16H16O7	COC1=C(C=C(C=C1O)C2C(CC3=C(C=C(C=C3O2)O)O)O)O	ITDYPNOEEHONAH-UKRRQHHQSA-N	No	0.3	320.09	0
54014139	SCHEMBL7766267			C26H40O	CC(C)CCCC(C)C1CCC2C1(CCC3=C2C=CC4=C3CCC(C4)O)C	KUKZFZLALLOMDV-FHUGLKHTSA-N	No	8.1	368.308	0
56842870	Eryfer			C7H9FeNaO13S	C(C(C1C(=C(C(=O)O1)O)O)O)O.C(=O)(O)[O-].[O-]S(=O)(=O)[O-].[Na+].[Fe+2]	AWMICKKVZFSDFJ-JBEKKHDOSA-K	Yes	NA	411.901	0
105036	4-Hydroxy-2',4',6'-trichlorobiphenyl	C14189		C12H7Cl3O	C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)O	LTQJFLVGNGVJCX-UHFFFAOYSA-N	No	5.4	271.956	0
105101	2,3,4,5-Tetrachloro-4'-biphenylol	C14190		C12H6Cl4O	C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)O	RESKVBRHSNTJNG-UHFFFAOYSA-N	No	6.1	307.914	0
6918010	Ipstyl			C56H73N11O12S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N.CC(=O)O	DEXPIBGCLCPUHE-UISHROKMSA-N	Yes	NA	1155.488	0
67100	Estradiol 17-O-Octadecanoate			C36H58O3	CCCCCCCCCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	KIADYVOYCQRXRE-IMTRJTTHSA-N	No	13	538.439	0
3047806	Osaterone			C20H25ClO4	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)OCC34C)Cl)C)O	ZLLOIFNEEWYATC-XMUHMHRVSA-N	No	2.8	364.144	0
9860606	glutamylhistidine			C11H16N4O5	C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CCC(=O)O)N	HKTRDWYCAUTRRL-UHFFFAOYSA-N	No	-4	284.112	0
5492	CHEMBL525622			C11H13F3NO+	C[N+](C)(C)C1=CC=CC(=C1)C(=O)C(F)(F)F	JIBZSTPMDKSJOX-UHFFFAOYSA-N	No	2.1	232.095	1
3031722	AC1MHSO8			C22H27Cl2N3O	CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CCN4CCCCC4.Cl.Cl	NDTRSEKZYUAFFQ-UHFFFAOYSA-N	Yes	NA	419.153	0
14137655	Bergenin Pentaacetate			C24H26O14	CC(=O)OCC1C(C(C2C(O1)C3=C(C(=C(C=C3C(=O)O2)OC(=O)C)OC)OC(=O)C)OC(=O)C)OC(=O)C	NCBOXCFFSWALMZ-XTNBEGJDSA-N	No	0.4	538.132	0
9833644	CP-0597			C58H89N19O13S	C1CCC(CC1)N(CC(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C2CC3=CC=CC=C3CN2C(=O)C(CO)NC(=O)C(CC4=CC=CS4)NC(=O)CNC(=O)C5CC(CN5C(=O)C6CCCN6C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O	UZTHIUKOCVEJNZ-GWJNKJQQSA-N	No	-6.5	1291.661	0
101102276	2-Bromo-4-(2,4,6-tribromophenoxy)phenol			C12H6Br4O2	C1=CC(=C(C=C1OC2=C(C=C(C=C2Br)Br)Br)Br)O	BHDWKJKHGVOAGP-UHFFFAOYSA-N	No	5.9	501.706	0
656688	Monobromobisphenol A	C13623		C15H15BrO2	CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)Br	VENULINRALIKKV-UHFFFAOYSA-N	No	4.7	306.026	0
91393590	4-(2,4,6-tribromophenoxy)phenol			C12H7Br3O2	C1=CC(=CC=C1O)OC2=C(C=C(C=C2Br)Br)Br	KQJCKZQKSIOOFO-UHFFFAOYSA-N	No	5.2	421.798	0
4252643	N-Methoxysuccinyl-Ala-Ala-Pro-Val			C21H34N4O8	CC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC	XSYKVGBBBLUSAQ-UHFFFAOYSA-N	No	-0.7	470.238	0
81457	8-Bromoadenine			C5H4BrN5	C1=NC2=C(C(=N1)N)NC(=N2)Br	FVXHPCVBOXMRJP-UHFFFAOYSA-N	No	0.8	212.965	0
100962852	Galalpha1-3Galbeta1-4Glc			C18H32O16	C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O)O)O)O	KZZUYHVLNLDKLB-KXWZGOPVSA-N	No	-6.6	504.169	0
64140	Fozivudine tidoxil			C35H64N5O8PS	CCCCCCCCCCCCSCC(COP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OCCCCCCCCCC	IBHARWXWOCPXCR-WELGVCPWSA-N	No	10.1	745.421	0
135484493	SUN-B 8155			C14H15N3O3	CC1=CC(=O)N(C(=C1C(=NC2=CC=CC=C2N)C)O)O	SGJLINMLDNLWOS-UHFFFAOYSA-N	No	0.2	273.111	0
9904479	Hesperetin chalcone		HMDB0128061	C16H14O6	COC1=C(C=C(C=C1)C=CC(=O)C2=C(C=C(C=C2O)O)O)O	CMFGBLHCLKLQIG-DUXPYHPUSA-N	No	2.8	302.079	0
70519	2-Chloro-5-nitroanisole			C7H6ClNO3	COC1=C(C=CC(=C1)[N+](=O)[O-])Cl	JXIJUAWSDBACEB-UHFFFAOYSA-N	No	2.5	187.004	0
151203	Diaminoguanidine			CH7N5	C(=N)(N)N(N)N	FQQQSNAVVZSYMB-UHFFFAOYSA-N	No	-2.3	89.07	0
97532	13010-39-4			C4H9N3O3	C(C(C(=O)O)N)C(=O)NN	YIEJWMCKVBZQLD-REOHCLBHSA-N	No	-3.8	147.064	0
16119181	SCHEMBL4634066			C15H29N3O4	CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC)C(C)(C)C	QRXOZHSEEGNRFC-CMPLNLGQSA-N	No	1.1	315.216	0
13987588	benzopyrano[4,3-d]pyrimidine			C11H8N2O	C1C2=CN=CN=C2C3=CC=CC=C3O1	KNNMOZXERULGAL-UHFFFAOYSA-N	No	1.4	184.064	0
70553078	benzopyranopyrimidine			C11H8N2O	C1C2=CC=CC=C2OC3=CN=CN=C31	HGUKUKSLEWIFRY-UHFFFAOYSA-N	No	1.8	184.064	0
21189139	dioxole			C3H4O2	C1C=COO1	XKTYXVDYIKIYJP-UHFFFAOYSA-N	No	0.4	72.021	0
162919	60644-92-0			C5Cl2F8O2	C1(C(OC(O1)(C(F)(F)F)C(F)(F)F)(F)Cl)(F)Cl	PQTSJAIWJYMBOX-UHFFFAOYSA-N	No	3.9	313.915	0
120560	2,2-Bis(trifluoromethyl)-1,3-dioxolane			C5H4F6O2	C1COC(O1)(C(F)(F)F)C(F)(F)F	PQNNUQKDERZMPQ-UHFFFAOYSA-N	No	1.9	210.012	0
7095278	quinolizinone			C9H9NO	C1C=CC(=O)C2N1C=CC=C2	KLRVIMKWSNSQHG-UHFFFAOYSA-N	No	1.4	147.068	0
136693871	SC-002			C15H12N8O5S3	C1C(=C(N2C(S1)C(C2=O)C(=O)NC(=NO)C3=NSC(=N3)N)C(=O)O)C=CC4=CSN=N4	HFOMCBOZKJQJHK-CLIAQYSASA-N	No	1	480.009	0
136693872	SC-004			C21H22N8O7S3	CC(C)(C)C(=O)OCOC(=O)C1=C(CSC2N1C(=O)C2C(=O)NC(=NO)C3=NSC(=N3)N)C=CC4=CSN=N4	PVPFRUZCACZTQY-MOLBCYHSSA-N	No	2.7	594.077	0
3073291	6-Amino-5-chloro-1-isopropyl-2-(4-methyl-1-piperazinyl)benzimidazole			C15H22ClN5	CC(C)N1C2=CC(=C(C=C2N=C1N3CCN(CC3)C)Cl)N	QEANRFDFBNUCJR-UHFFFAOYSA-N	No	2.4	307.156	0
2610	Cefamox			C16H17N3O5S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	BOEGTKLJZSQCCD-UHFFFAOYSA-N	No	-2.1	363.089	0
148960	3-Hydroxybenzo(a)pyrene sulfate			C20H12O4S	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)OS(=O)(=O)O	UDBRORAOPVVTME-UHFFFAOYSA-N	No	5.3	348.046	0
12985714	6-Ketoestrone			C18H20O3	CC12CCC3C(C1CCC2=O)CC(=O)C4=C3C=CC(=C4)O	JOVYPIGRPWIXHQ-ONUSSAAZSA-N	No	2.5	284.141	0
66022	Tri-n-hexylamine			C18H39N	CCCCCCN(CCCCCC)CCCCCC	DIAIBWNEUYXDNL-UHFFFAOYSA-N	No	7.3	269.308	0
68888	4-Pivalamidobutanoic acid	D07342		C9H17NO3	CC(C)(C)C(=O)NCCCC(=O)O	SRPNQDXRVRCTNK-UHFFFAOYSA-N	No	0.8	187.121	0
19982381	urethane carbamate			C4H10N2O4	CCOC(=O)N.C(=O)(N)O	OZMJXAQDMVDWBK-UHFFFAOYSA-N	Yes	NA	150.064	0
68661247	187986-11-4			C41H61N9O7S2	CC(C)C(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCSC)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)N	FMBGOORJEKQQLG-LXOXETEGSA-N	No	1.5	855.414	0
20383769	tetraammoniumsulfate			H16N4O8S2	[NH4+].[NH4+].[NH4+].[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]	WVRJUMZHKISIJD-UHFFFAOYSA-N	Yes	NA	264.041	0
11170270	31962-94-4			C42H66O14	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)OC)O	JMBCGBLJEROJPQ-PEQKVOOWSA-N	No	1.8	794.445	0
25092013	Antimony tartrate			C4H4O6Sb-2	C(C(C(=O)[O-])O)(C(=O)[O-])O.[Sb]	WKCACRNTKAJCRN-UHFFFAOYSA-L	Yes	NA	268.905	-2
95286	1-(hydroxymethyl)pyrrolidine-2,5-dione			C5H7NO3	C1CC(=O)N(C1=O)CO	AZVYYSCOCHRFKW-UHFFFAOYSA-N	No	-0.9	129.043	0
39834	50899-59-7			C9H7NO3	C1=CC=C2C(=C1)C(=O)C(=O)N2CO	MHGOPQDELUOKPE-UHFFFAOYSA-N	No	0.5	177.043	0
3014285	4-Methyl-1-naphthoic acid			C12H10O2	CC1=CC=C(C2=CC=CC=C12)C(=O)O	SIVYRLBDAPKADZ-UHFFFAOYSA-N	No	3.5	186.068	0
56828183	22728-89-8			C5H10ClNO4	COC(=O)CC(C(=O)O)N.Cl	QRBMPUYOGOCYDJ-AENDTGMFSA-N	Yes	NA	183.03	0
51358504	5-(Tetrahydro-2H-pyran-4-yl)-1H-indole			C13H15NO	C1COCCC1C2=CC3=C(C=C2)NC=C3	HNIURSQGQFJLTJ-UHFFFAOYSA-N	No	2.7	201.115	0
164486	Doranidazole			C8H13N3O6	C1=CN(C(=N1)[N+](=O)[O-])COC(CO)C(CO)O	FIITXXIVUIXYMI-RQJHMYQMSA-N	No	-1.8	247.08	0
57373218	Reduced lapachol			C15H16O3	CC(=CCC1=C(C2=CC=CC=C2C(=C1O)O)O)C	KOZFCKJGCDWNNS-UHFFFAOYSA-N	No	4	244.11	0
72440	D-Amethopterin			C20H22N8O5	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	FBOZXECLQNJBKD-CYBMUJFWSA-N	No	-1.8	454.171	0
71586946	Aluminium chlorohydrate			Al2ClH7O6	O.[OH-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Cl-]	ZLVPDILYQLCEJO-UHFFFAOYSA-H	Yes	NA	191.956	0
124236	Trombodipine			C21H24N2O7S	CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C)C	MCNAAGLIGWJLQX-UHFFFAOYSA-N	No	2.2	448.13	0
75	3-Aminopropanal	C05665	HMDB0001106	C3H7NO	C(CN)C=O	PCXDJQZLDDHMGX-UHFFFAOYSA-N	No	-1.3	73.053	0
11581230	Cetafen			C21H27NO4	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(=O)NC1=CC=C(C=C1)O	FNJPZNCSYSZKSV-UHFFFAOYSA-N	Yes	NA	357.194	0
135483901	Trifazid			C54H70N10O14	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.C1=CN=CC=C1C(=O)NN.C1=CN=C(C=N1)C(=O)N	KVPNBBUKZBDNBJ-OIXVRUHCSA-N	Yes	NA	1082.507	0
139072	88235-25-0			C12H14N4O5	C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCCCCC(=O)O	DJFNQJJTTPMBIL-UHFFFAOYSA-N	No	1.6	294.096	0
21121406	3alpha,7alpha-Dihydroxy-5beta-cholane-24-sulfonate			C24H41O5S-	CC(CCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	XTAHWZGDBTVOMU-CBHFXPLJSA-M	No	4.6	441.267	-1
21121405	3alpha,7beta-Dihydroxy-5beta-cholane-24-sulfonate			C24H41O5S-	CC(CCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	XTAHWZGDBTVOMU-ULQOMZCQSA-M	No	4.6	441.267	-1
1356208	304909-07-7			C23H27N5	CC1=C(C(=NN1C2=CC=CC=C2)C)C=NN3CCN(CC3)CC4=CC=CC=C4	FOORCIAZMIWALX-UHFFFAOYSA-N	No	4.2	373.227	0
50909811	LDN-DF			C28H48N2O19	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)NC(=O)C)CO)O)NC(=O)C)C)O)O)O)O)O	YRVBJXGKYIQPJT-SIMWWNMBSA-N	No	-6.9	716.285	0
9886101	Penicillin S			C14H19ClN2O4S2	CC(=CCSCC(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O)Cl	ADIHZDIWDRJIOQ-IFABKDCLSA-N	No	2.4	378.047	0
101684206	7-Monohydroxyethyl rutoside			C29H34O17	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)O)O)CO)O)O)O	ATOQETBJEHSLEH-UQPVENMTSA-N	No	-1.6	654.18	0
9576916	Lefradafiban			C23H25N3O6	COC(=O)CC1CC(NC1=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=NC(=O)OC)N	PGCFXITVMNNKON-ROUUACIJSA-N	No	2.7	439.174	0
66000	Fradafiban			C20H21N3O4	C1C(C(=O)NC1COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=N)N)CC(=O)O	IKZACQMAVUIGPY-HOTGVXAUSA-N	No	1.5	367.153	0
6918768	Gymnemasaponin V			C54H90O24	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)COC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)COC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C	ZKKKIUVBHPIEJA-IZIWIENTSA-N	No	-2.3	1122.582	0
14264063	Gymnemic acid IV			C41H64O13	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)O	UOZWTEQSPIEUHT-LHNBZPRDSA-N	No	3.8	764.435	0
9909125	SCHEMBL3245730			C16H10F5N3O2S	C1=CC(=CC=C1N2C(=CC(=N2)C(F)(F)F)C3=C(C=C(C=C3)F)F)S(=O)(=O)N	XMMKZMHKFIDERU-UHFFFAOYSA-N	No	3.2	403.041	0
11776955	SCHEMBL4907949			C12H17N3OS	CNCCOC(C1=CC=NN1C)C2=CC=CS2	YCPXBWHXRSEHJU-UHFFFAOYSA-N	No	0.9	251.109	0
132411	Cizolirtine citrate			C21H29N3O8	CN1C(=CC=N1)C(C2=CC=CC=C2)OCCN(C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	JLKUMSHHQYQLSG-UHFFFAOYSA-N	Yes	NA	451.195	0
5481183	WHI-07			C21H27Br2N6O9P	CC(C(=O)OC)NP(=O)(OCC1C(CC(O1)N2C(C(C(=O)NC2=O)(C)Br)OC)N=[N+]=[N-])OC3=CC=C(C=C3)Br	HDAYPZRVYJADHQ-ALFJRLJISA-N	No	3.1	697.992	0
136107946	7-hydroxy-8-oxo-2'-deoxyguanosine			C10H13N5O6	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)N(C2=O)O)CO)O	QCDQOGFUYAKSOG-VPENINKCSA-N	No	-2.3	299.087	0
66582	8-Quinolinecarboxylic acid			C10H7NO2	C1=CC2=C(C(=C1)C(=O)O)N=CC=C2	QRDZFPUVLYEQTA-UHFFFAOYSA-N	No	1.3	173.048	0
3057998	MDE hydrochloride			C12H18ClNO2	CCNC(C)CC1=CC2=C(C=C1)OCO2.Cl	IBDIPBWIXJRJQM-UHFFFAOYSA-N	Yes	NA	243.103	0
57355596	9028-71-1			C4H6O7	C(C(=O)O)O.C(=O)(C(=O)O)O	PEPZJNACDBHXCI-UHFFFAOYSA-N	Yes	NA	166.011	0
129654232	heptatrienone			C7H8O	CC=C=C=CC(=O)C	KYGCDNJKLQMKFG-UHFFFAOYSA-N	No	0	108.058	0
13713907	CHEMBL84857			C21H18N2O4S	C1=CC=C(C=C1)C2=NC(=CO2)CCOC3=CC=C(C=C3)CC4C(=O)NC(=O)S4	HHUHYNDZSVUDEZ-UHFFFAOYSA-N	No	4.1	394.099	0
129690008	2-methyl-8-(toluene-p-sulfonamido)-6-quinolyloxyacetic acid			C19H18N2O5S	CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OC(C)C(=O)O)C=CC=N3	UHZGMXHAXXZPMI-UHFFFAOYSA-N	No	3	386.094	0
13140569	[3h]durene			C10H16	CC1CC(=C(C=C1C)C)C	QPRBRTSINWRZJY-UHFFFAOYSA-N	No	2.2	136.125	0
583494	2,4,5-Trimethylbenzyl alcohol			C10H14O	CC1=CC(=C(C=C1C)CO)C	GHDQBJLOOLNHCJ-UHFFFAOYSA-N	No	2.1	150.104	0
22013	2,4,5-TRIMETHYLBENZALDEHYDE		HMDB0032015	C10H12O	CC1=CC(=C(C=C1C=O)C)C	LROJZZICACKNJL-UHFFFAOYSA-N	No	2.5	148.089	0
10714	2,4,5-TRIMETHYLBENZOIC ACID			C10H12O2	CC1=CC(=C(C=C1C(=O)O)C)C	QENJZWZWAWWESF-UHFFFAOYSA-N	No	2.5	164.084	0
75538	n-methyloctan-1-amine			C9H21N	CCCCCCCCNC	SEGJNMCIMOLEDM-UHFFFAOYSA-N	No	3.7	143.167	0
9894321	3,3'-Dihexyloxacarbocyanine iodide			C29H37IN2O2	CCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC.[I-]	XVLXYDXJEKLXHN-UHFFFAOYSA-M	Yes	NA	572.19	0
163889	I-Abopx			C23H22IN5O5	CCCN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)OCC(=O)O)N(C1=O)CC4=CC(=C(C=C4)N)I	DKJMGIXWGPEEFF-UHFFFAOYSA-N	No	4.4	575.067	0
6433092	Eniporide			C14H16N4O3S	CC1=CC(=C(C=C1C(=O)N=C(N)N)S(=O)(=O)C)N2C=CC=C2	UADMBZFZZOBWBB-UHFFFAOYSA-N	No	0.8	320.094	0
64644	Quinidine phenylethylbarbiturate	D08459		C32H36N4O5	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	YHRUERMOPBDCFD-KYNMMFKBSA-N	Yes	NA	556.269	0
53399328	5-Fluoro-7-methyl-1H-indole			C9H8FN	CC1=C2C(=CC(=C1)F)C=CN2	ODGJXOWMYWXXJD-UHFFFAOYSA-N	No	2.5	149.064	0
67488	1,6-Naphthyridine			C8H6N2	C1=CC2=C(C=CN=C2)N=C1	VSOSXKMEQPYESP-UHFFFAOYSA-N	No	1.1	130.053	0
3013835	Dipalmitoyl-PIP3			C41H103N7O22P4	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OC(=O)CCCCCCCCCCCCCCC.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]	JXNDMQUDSXKTRZ-KKGUCPMZSA-N	Yes	NA	1169.611	0
11450478	Validoxylamine A	C17700		C14H25NO8	C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)CO	YCJYNBLLJHFIIW-MBABXGOBSA-N	No	-4.1	335.158	0
5249188	nor-beta-lapachone			C14H12O3	CC1(CC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C	DMSVAEFGRLMACV-UHFFFAOYSA-N	No	1.8	228.079	0
70004430	UNII-J2H993JF5Q			C19H24Cl2N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.Cl.Cl	ZDBQDNUZNQOCTH-OPMVAYRNSA-N	Yes	NA	366.127	0
42258	Chinoin 103			C20H27NO2	C1CCC(CC1)NCCC(COC2=CC=CC3=CC=CC=C32)O	VURUWFSVRBGGPO-UHFFFAOYSA-N	No	4.9	313.204	0
10328421	doxorubicin-glucuronide			C41H42N2O22	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)OCC6=CC(=C(C=C6)OC7C(C(C(C(O7)C(=O)O)O)O)O)[N+](=O)[O-])O	APOKYMYZOKIMLM-LUMVZWMBSA-N	No	1.3	914.223	0
130424	Nnc-112			C19H18ClNO2	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OC=C4)O)Cl	RUSANBIFMAXXSJ-MRXNPFEDSA-N	No	4.4	327.103	0
9554198	Brasofensine			C16H20Cl2N2O	CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)Cl)C=NOC	NRLIFEGHTNUYFL-MTKJPOGLSA-N	No	4.1	326.095	0
9809919	CHEMBL72037			C31H35N7O8S	CC(C)C1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)N3CCOCC3)OCCOC(=O)NC4=CC=CC=N4)OC5=CC=CC=C5OC	MXLGWPUNPPHJQC-UHFFFAOYSA-N	No	3.9	665.227	0
123739	152881-18-0			C20H26N4O4	CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3=CC(=C(C=C3)OC)OC)C	FSUNYKAEJIVAHY-UHFFFAOYSA-N	No	3	386.195	0
10210008	3'-Epilutein		HMDB0003415	C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-IRHPOQNPSA-N	No	11	568.428	0
66048	1-Methylpiperidin-4-ol			C6H13NO	CN1CCC(CC1)O	BAUWRHPMUVYFOD-UHFFFAOYSA-N	No	0.1	115.1	0
9799017	ZNC-2381			C19H15N5O3	C1=CC(=CC(=C1)[N+](=O)[O-])N2C3=C(C=CC=N3)N(C2=O)CC4=CC=C(C=C4)N	YIBDNDSKEGXBLL-UHFFFAOYSA-N	No	2.4	361.117	0
54676636	UNII-7T591796IJ			C79H119N5O31	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)NCCN(C)C)OC4C(C(C(C(O4)C)O)NC(=O)CN(C)C)O.C(C(C1C(=C(C(=O)O1)O)O)O)O.C(C(C1C(=C(C(=O)O1)O)O)O)O	VUJFLULIGNDMNL-VJVWVGQESA-N	Yes	NA	1633.789	0
10397524	72975-34-9			C7H7FN2O3	CC(=O)CN1C=C(C(=O)NC1=O)F	JZQAIMCHSQGJLZ-UHFFFAOYSA-N	No	-0.7	186.044	0
3032206	AC1MHTPC			C18H31ClN2O	CCCC(C(=O)NC1=C(C=C(C=C1C)C)C)N(CC)CC.Cl	CTAJNEZPEVKALO-UHFFFAOYSA-N	Yes	NA	326.212	0
18987048	2,3-dihydrobenzoxazole			C7H7NO	C1NC2=CC=CC=C2O1	HRCMXYXVAWHBTH-UHFFFAOYSA-N	No	1.7	121.053	0
29147	4-Nitrobenzylamine			C7H8N2O2	C1=CC(=CC=C1CN)[N+](=O)[O-]	ODVBBZFQPGORMJ-UHFFFAOYSA-N	No	1.1	152.059	0
123150	Methyl selenocyanate			C2H3NSe	C[Se]C#N	XEWPHCLETKKJMQ-UHFFFAOYSA-N	No	NA	120.943	0
129703767	urea hippurate			C10H11N3O4	C1=CC=C(C=C1)C(=O)NCC(=O)ONC(=O)N	FVFRJUXUVJJMIE-UHFFFAOYSA-N	No	-0.2	237.075	0
102807	acetylarginine			C8H16N4O3	CC(=O)NC(CCCN=C(N)N)C(=O)O	SNEIUMQYRCDYCH-UHFFFAOYSA-N	No	-1.7	216.122	0
135873618	AD 125			C16H22Br2N4O	CN(C)C1=CC=[N+](C=C1)CCC[N+]2=CC=C(C=C2)C=NO.[Br-].[Br-]	VXCZJMUOCXLWBP-UHFFFAOYSA-M	Yes	NA	446.014	0
132228	Quilostigmine	D03823		C23H27N3O2	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)N4CCC5=CC=CC=C5C4)C)C	IIFRKALDATVOJE-GGAORHGYSA-N	No	2.5	377.21	0
55128	1,2,3,4,7-PENTACHLORODIBENZOFURAN			C12H3Cl5O	C1=CC2=C(C=C1Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl	DOJZTBGOWIYFAC-UHFFFAOYSA-N	No	6.3	339.86	0
3683	Ici-204448			C23H26Cl2N2O4	CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl	JKYJSFISYHSNOE-UHFFFAOYSA-N	No	1.9	464.127	0
21910562	pyrimidine hydrochloride			C4H5ClN2	C1=CN=CN=C1.Cl	IDXKTTNFXPPXJY-UHFFFAOYSA-N	Yes	NA	116.014	0
10017512	145370-39-4			C16H11NO5	COC1=C(C=CC(=C1)C2=CC(=O)C3=CC=CC=C3O2)[N+](=O)[O-]	PXYZRNAKLZWNCF-UHFFFAOYSA-N	No	3.4	297.064	0
54678403	4-epi-Oxytetracycline			C22H24N2O9	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O	OWFJMIVZYSDULZ-DVJPNYBFSA-N	No	-1.6	460.148	0
54678407	4-Epichlortetracycline			C22H23ClN2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	DHPRQBPJLMKORJ-XRZQSNOTSA-N	No	-1.3	478.114	0
54678405	Isoaureomycin			C22H23ClN2O8	CC1(C2=C(C=CC(=C2C(=O)O1)O)Cl)C3CC4C(C(=O)C(=C(C4(C(=O)C3)O)O)C(=O)N)N(C)C	ZDCFZNSICAQKSV-AXVXPIMKSA-N	No	1.7	478.114	0
5311372	L-779,976			C33H43N7O3	CC(C1=CNC2=CC=CC=C21)C(C(=O)NCC3CCCC(C3)CN)NC(=O)N4CCC(CC4)N5C6=CC=CC=C6NC5=O	DDVPVAOEMZRZQU-JONNCTARSA-N	No	3.4	585.343	0
5311373	L-796,778			C29H40N6O7	CCCCC(C(=O)NC(CCCCN)C(=O)OC)NC(=O)NC(CC1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	KEATTYUTWJKTRT-DSITVLBTSA-N	No	3.4	584.296	0
22257647	biscyclohexylpyridine			C17H25N	C1CCC(CC1)C2=C(N=CC=C2)C3CCCCC3	KAHNDRTYOUEEDN-UHFFFAOYSA-N	No	5.6	243.199	0
108021	PS 24			C17H24N6O4S	CC1C(=O)NC(CS1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N	RSHMQGIMHQPMEB-VEEXIGFHSA-N	No	-1.7	408.158	0
22830	6358-53-8	C19214	HMDB0037521	C18H16N2O3	COC1=CC(=C(C=C1)OC)N=NC2=C(C=CC3=CC=CC=C32)O	GJUABKCEXOMRPQ-UHFFFAOYSA-N	No	4.5	308.116	0
9847989	SK-951			C23H30ClN3O6	CC1CC2=C(O1)C(=CC(=C2N)Cl)C(=O)NCCC34CCCN3CCC4.C(=CC(=O)O)C(=O)O	ILIMVHLSANAUTN-GYDOPSIJSA-N	Yes	NA	479.182	0
9808874	UNII-X4EDB9177R			C33H41N5O6	CC1=CC(=CC=C1)CC2=NN=C(O2)C(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)OCC4=CC=CC=C4	FPGAGACTKJTPFT-MYKRZTLLSA-N	No	5.5	603.306	0
127428	Chlorophenol red galactopyranoside			C25H22Cl2O10S	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)Cl	UYYRDZGZGNYVBA-VPXCCNNISA-N	No	2.7	584.031	0
847168	7-propyltheophylline			C10H14N4O2	CCCN1C=NC2=C1C(=O)N(C(=O)N2C)C	HGFWMGARSDHJFP-UHFFFAOYSA-N	No	0.4	222.112	0
102461615	17-OH Pregnenolone-3-oxyacetyl-biotine			C36H56N4O6S	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCC(=O)NCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)C)C)O	XYJZVORPWDMOMV-JOAGWYNJSA-N	No	3	672.392	0
57440661	hydroxy platinum			H2OPt	O.[Pt]	KIDPOJWGQRZHFM-UHFFFAOYSA-N	Yes	NA	212.975	0
5311218	CHEMBL79140			C11H13NO5	C1=CC=C(C=C1)COC(C(C(=O)O)N)C(=O)O	BYOBCYXURWDEDS-IUCAKERBSA-N	No	-2.4	239.079	0
125519	Aminogenistein			C15H11NO3	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O)N	YBQRUOMICVULNM-UHFFFAOYSA-N	No	2.9	253.074	0
151459	S-Carboxymethyl-homocysteine			C6H11NO4S	C(CSCC(=O)O)C(C(=O)O)N	BWLMCOKQHQOEEE-BYPYZUCNSA-N	No	-2.3	193.041	0
417360	Gly-his		HMDB0028843	C8H12N4O3	C1=C(NC=N1)CC(C(=O)O)NC(=O)CN	YIWFXZNIBQBFHR-UHFFFAOYSA-N	No	-3.9	212.091	0
7009598	H-Ser-Phe-OH			C12H16N2O4	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CO)N	PPQRSMGDOHLTBE-UWVGGRQHSA-N	No	-3.5	252.111	0
168058	Valyllysine			C11H23N3O3	CC(C)C(C(=O)NC(CCCCN)C(=O)O)N	JKHXYJKMNSSFFL-IUCAKERBSA-N	No	-3.6	245.174	0
89824713	N-acetyl-d-galactoseamine			C8H15NO7	CC(=O)NC1(C(C(C(C(O1)CO)O)O)O)O	BNSTVBLCTRZUDD-XLSKCSLXSA-N	No	-2.8	237.085	0
22322565	4-fluorobenzoylpropionic acid			C10H9FO3	CC(C(=O)C1=CC=C(C=C1)F)C(=O)O	OHDQOMYXIDCELX-UHFFFAOYSA-N	No	2	196.054	0
107915	29617-66-1	C20608		C3H5ClO2	CC(C(=O)O)Cl	GAWAYYRQGQZKCR-REOHCLBHSA-N	No	0.8	107.998	0
11729	2-BROMOPROPIONIC ACID			C3H5BrO2	CC(C(=O)O)Br	MONMFXREYOKQTI-UHFFFAOYSA-N	No	0.9	151.947	0
15739356	isothiazolone			C3H3NOS	C1=CS(=O)N=C1	JLHMJWHSBYZWJJ-UHFFFAOYSA-N	No	-0.6	100.994	0
5282450	Pibutidine		HMDB0041986	C19H24N4O3	C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCNC3=C(C(=O)C3=O)N	XMDYZASWLGWIPL-DJWKRKHSSA-N	No	1.2	356.185	0
5282449	Pibutidine hydrochloride	D01861		C19H25ClN4O3	C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCNC3=C(C(=O)C3=O)N.Cl	ODBOENMSSFCACZ-PVOKDAACSA-N	Yes	NA	392.162	0
126690	142439-61-0			C11H12Cl2N4O5	C1=C(C(=CC(=C1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N	DQMALWRRERBILB-UHFFFAOYSA-N	No	1.8	350.018	0
12830522	84955-32-8			C7H8N4O	COC1=NC(=NC2=C1C=CN2)N	CNPURSDMOWDNOQ-UHFFFAOYSA-N	No	0.6	164.07	0
74267	1,2-Bis(diphenylphosphino)ethane			C26H24P2	C1=CC=C(C=C1)P(CCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	QFMZQPDHXULLKC-UHFFFAOYSA-N	No	5.9	398.135	0
18465	3148-72-9			C11H18N2O9	C(C(CN(CC(=O)O)CC(=O)O)O)N(CC(=O)O)CC(=O)O	WYMDDFRYORANCC-UHFFFAOYSA-N	No	-6.5	322.101	0
9847295	Lapisteride			C29H40N2O3	CC12CCC3C(C1CCC2C(=O)NC(C)(C)C4=CC=C(C=C4)OC)CCC5C3(C=CC(=O)N5)C	NAGKTIAFDQEFJI-DPMIIFTQSA-N	No	4.1	464.304	0
56840862	Copper nitrilotriacetate			C6H7CuNO6	[H+].C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Cu+2]	KHWIJHRBPWWNAJ-UHFFFAOYSA-L	Yes	NA	251.957	0
5479208	DEGBG			C8H18N8	CCC(=NN=C(N)N)C(=NN=C(N)N)CC	HXWLLFLQUZOBFF-FUJGBLOQSA-N	No	-1.3	226.165	0
118735717	CHEMBL3422548			C26H39FO2	CC1(CCCC2(C1CCC(C2CCC(C)(C=CC3=CC=C(C=C3)F)O)(C)O)C)C	GWSONKVCRUEAOD-WYKUHRKTSA-N	No	6.5	402.293	0
9893746	202656-49-3			C21H31N3O12S	CC(=O)NC(C(=O)NC1C(C(C(OC1OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C(C)(C)SN=O	VISYVRBZWPNIOD-DYZQRANXSA-N	No	-0.9	549.163	0
18609470	iminobiotin			C10H15N3O3S	C1C2C(C(S1)CCCC(=N)C(=O)O)NC(=O)N2	DEQPBRIACBATHE-FXQIFTODSA-N	No	-0.1	257.083	0
73071	Skyrin			C30H18O10	CC1=CC(=C2C(=C1)C(=O)C3=C(C(=CC(=C3C2=O)O)O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C=C(C=C6C5=O)C)O)O	MQSXZQXHIJMNAF-UHFFFAOYSA-N	No	5.1	538.09	0
9872365	Oxyskyrin			C30H18O11	CC1=CC(=C2C(=C1)C(=O)C3=C(C(=CC(=C3C2=O)O)O)C4=C5C(=C(C=C4O)O)C(=O)C6=C(C=C(C=C6C5=O)CO)O)O	BTHHWOXILLICEL-UHFFFAOYSA-N	No	3.9	554.085	0
71046	4-Hydroxy Triamterene			C12H11N7O	C1=CC(=CC=C1C2=NC3=C(N=C2N)N=C(N=C3N)N)O	QNJVMSASTUDLGC-UHFFFAOYSA-N	No	0.6	269.103	0
54676720	dehydroglucuronic acid			C6H8O7	C1(C(C(=C(OC1O)C(=O)O)O)O)O	BPCLKHIDDIVGBM-UHFFFAOYSA-N	No	-1.8	192.027	0
6610273	C2 Dihydroceramide			C20H41NO3	CCCCCCCCCCCCCCCC(C(CO)NC(=O)C)O	CRJGESKKUOMBCT-VQTJNVASSA-N	No	6.1	343.309	0
16132376	Sleeper peptide			C88H138N26O44	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C(=O)O)C(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CN	HTBKFGWATIYCSF-UHFFFAOYSA-N	No	-18	2262.936	0
131124	Kca-098			C21H19N3O6	CN(C)C(=O)OC1=CC2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)OC(=O)N(C)C)C(=O)N2	IHQFYMAOIYJTBA-UHFFFAOYSA-N	No	2.4	409.127	0
129888083	spermine pyruvate			C13H28N4O3	CC(=O)C(=O)OC(CCCNCCCN)NCCCN	UBNHXGKZPNRZLL-UHFFFAOYSA-N	No	-1.2	288.216	0
3081346	CT-2584			C30H55N5O3	CCCCCCCCCCCCNCC(CCCCCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O	MZNMZWZGUGFQJP-UHFFFAOYSA-N	No	8.1	533.43	0
71587716	CT-2584 mesylate			C31H59N5O6S	CCCCCCCCCCCCNCC(CCCCCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O.CS(=O)(=O)O	RCBJUJRVBGYTEO-UHFFFAOYSA-N	Yes	NA	629.419	0
16051930	norgestrel			C21H28O2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	WWYNJERNGUHSAO-CULCCENASA-N	No	3.3	312.209	0
135625500	TF2B		HMDB0005786	C36H28O16	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=CC(=C(C(=C4C(=O)C(=C3)O)O)O)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O	AATSUYYYTHJRJO-RZYARBFNSA-N	No	3.5	716.138	0
3047315	GC 27			C9H20N2O	CCC(=O)NCCN(CC)CC	ZJJAQVISALRGCN-UHFFFAOYSA-N	No	0.8	172.158	0
9892789	JTH-601			C28H39NO8	CC1=CC(=C(C=C1O)C(C)C)OCCN(C)CC2=C(C(=C(C(=C2C)O)C)C)OC.C(=CC(=O)O)C(=O)O	BUEVCVNFOYSRBL-WLHGVMLRSA-N	Yes	NA	517.268	0
10460809	JTH-601-G1			C30H43NO10	CC1=CC(=C(C=C1O)C(C)C)OCCN(C)CC2=C(C(=C(C(=C2C)OC3C(C(C(C(O3)C(=O)O)O)O)O)C)C)OC	YJAKBTYZHSQQMZ-IRODMLLSSA-N	No	1.4	577.289	0
139640	1-Bromo-2-chlorocyclohexane			C6H10BrCl	C1CCC(C(C1)Cl)Br	YUIQHWAQFBGYLI-UHFFFAOYSA-N	No	2.9	195.965	0
80479	quinolin-4-ylmethanol			C10H9NO	C1=CC=C2C(=C1)C(=CC=N2)CO	KXYNLLGPBDUAHW-UHFFFAOYSA-N	No	1.4	159.068	0
9864646	CHEMBL12325			C19H20N6O3	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=N4	SINZZLKFRXIFDJ-UHFFFAOYSA-N	No	1.7	380.16	0
493326	Stachyflin			C23H31NO4	CC1CCC2C(C(CCC23C1(CC4=C(C=C5C(=C4O3)CNC5=O)O)C)O)(C)C	KUWCILGWLAWLGB-SFJHCMNLSA-N	No	3.7	385.225	0
24843097	BRIJ 56			C19H40O2	CCCCCCCCCCCCCCCCOCCOC	IQXJCCZJOIKIAD-UHFFFAOYSA-N	No	7.7	300.303	0
2400	bisindolylmaleimide v			C21H15N3O2	CN1C(=O)C(=C(C1=O)C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54	SWAWYMIKGOHZMR-UHFFFAOYSA-N	No	3	341.116	0
23664054	13007-85-7	D04330		C7H13NaO8	C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Na+]	FMYOMWCQJXWGEN-WYRLRVFGSA-M	Yes	NA	248.051	0
482146	truncated HCC-1			C54H73N13O17S2	CC(C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCCN5C(=O)CN)O	LXPBLKOXVVMMLL-AZFRGOPXSA-N	No	-5.1	1239.469	0
2733454	4-Iodo-3-nitrophenol			C6H4INO3	C1=CC(=C(C=C1O)[N+](=O)[O-])I	QCKXOEOOXJUACP-UHFFFAOYSA-N	No	2	264.924	0
71581248	docosahexaenoyl-CoA			C43H62N7O17P3S-4	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	MENFZXMQSYYVRK-CRCGJGBYSA-J	No	0.4	1073.314	-4
5459910	Codeinone	C06171		C18H19NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4	XYYVYLMBEZUESM-CMKMFDCUSA-N	No	2.2	297.136	0
10025615	1alpha-Hydroxyvitamin D5			C29H48O2	CCC(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C(C)C	NWFOBODUYTUMNC-VPSCEVSQSA-N	No	7.6	428.365	0
9806102	SC-795			C24H20F7NO3	C1=CC=C(C=C1)OC2=CC=CC(=C2)N(CC3=CC(=CC=C3)OC(C(F)F)(F)F)CC(C(F)(F)F)O	XNYMOOHZPFZFJE-OAQYLSRUSA-N	No	7.2	503.133	0
9935853	CHEMBL340310			C24H20F7NO3	C1=CC=C(C=C1)OC2=CC=CC(=C2)N(CC3=CC(=CC=C3)OC(C(F)F)(F)F)CC(C(F)(F)F)O	XNYMOOHZPFZFJE-NRFANRHFSA-N	No	7.2	503.133	0
418965	3-amino-1,1,1-trifluoropropan-2-ol			C3H6F3NO	C(C(C(F)(F)F)O)N	RISHBQWFBUTROQ-UHFFFAOYSA-N	No	-0.2	129.04	0
1548942	Zucapsaicin	D06388		C18H27NO3	CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	YKPUWZUDDOIDPM-VURMDHGXSA-N	No	3.6	305.199	0
173909	Hawkinsin		HMDB0002354	C11H17NO6S	C1C(C=CC(C1SCC(C(=O)O)N)(CC(=O)O)O)O	SPXVLTDISXZSFM-UHFFFAOYSA-N	No	-3.5	291.078	0
11857870	PET-cGMP			C18H16N5O7P	C1C2C(C(C(O2)N3C=NC4=C3N=C5NC(=CN5C4=O)C6=CC=CC=C6)O)OP(=O)(O1)O	TVSIKYJKUPRIDV-LSCFUAHRSA-N	No	-1.4	445.079	0
11029823	1111-67-7			CCuNS	C(#N)[S-].[Cu+]	PDZKZMQQDCHTNF-UHFFFAOYSA-M	Yes	NA	120.905	0
30176	Diethylcarbamic acid 2-chloroethyl ester			C7H14ClNO2	CCN(CC)C(=O)OCCCl	PTINMKIBBSJQMM-UHFFFAOYSA-N	No	2.1	179.071	0
157836	119793-66-7	D04713		C10H20ClNO4	CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]	KTFMPDDJYRFWQE-DDWIOCJRSA-N	Yes	NA	253.108	0
23968	Argon		HMDB0037240	Ar	[Ar]	XKRFYHLGVUSROY-UHFFFAOYSA-N	No	NA	39.962	0
12302310	24-methyl-5alpha-cholestan-3beta-ol			C28H50O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	ARYTXMNEANMLMU-LSSWRZLZSA-N	No	9.6	402.386	0
15172565	Oxipurinol-7-riboside			C10H12N4O6	C1=NNC2=C1C(=O)NC(=O)N2C3C(C(C(O3)CO)O)O	CRDSQQJBHHEVFC-MWKIOEHESA-N	No	-2.3	284.076	0
60919	TASOSARTAN	D06010	HMDB0015439	C23H21N7O	CC1=C2CCC(=O)N(C2=NC(=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	ADXGNEYLLLSOAR-UHFFFAOYSA-N	No	3	411.181	0
54693559	ENOLTASOSARTAN			C23H19N7O2	CC1=C2C(=CC(=O)N(C2=NC(=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)O	YROKAAIPBSCMJN-UHFFFAOYSA-N	No	2.6	425.16	0
71751375	2-Oxo-3-hydroxy-N-methyl-N-propyl D-Lysergamide			C20H25N3O3	CCCN(C)C(=O)C1CN(C2CC3(C4=C(C2=C1)C=CC=C4NC3=O)O)C	PSQLKUJBRLOLIQ-VRORWYBRSA-N	No	0.5	355.19	0
9589470	ME 1206			C19H18N6NaO5S3+	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.[Na+]	VFUMWBZIKOREOO-ZSCWKNKWSA-N	Yes	NA	529.04	1
5280970	cis-1,3-DICHLOROPROPENE	C06610		C3H4Cl2	C(C=CCl)Cl	UOORRWUZONOOLO-UPHRSURJSA-N	No	1.7	109.969	0
10380335	51989-46-9			C18H28N2O2	CCCCN1CCCCC1C(=O)NC2=C(C=CC(=C2C)O)C	APYKFYXYNIYHGU-UHFFFAOYSA-N	No	3.1	304.215	0
5122328	10,12-Pentacosadiyn-1-ol			C25H44O	CCCCCCCCCCCCC#CC#CCCCCCCCCCO	XHKKFKTVKSZQKA-UHFFFAOYSA-N	No	10.3	360.339	0
25795	Glycerol triglycidyl ether			C12H20O6	C1C(O1)COCC(COCC2CO2)OCC3CO3	SYEWHONLFGZGLK-UHFFFAOYSA-N	No	-1.1	260.126	0
127004	P3CSS			C60H113N3O11S	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)NC(CO)C(=O)O	XVQKZSLOGHBCET-INVHGPFASA-N	No	19	1083.81	0
134826894	Phe-Val-Asn-Gln-His-Leu-Cys-Tyr			C47H66N12O12S	CC(C)CC(C(=O)NC(CS)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)N	YEVXTEVMRALYRY-NAIFDOFESA-N	No	-2.7	1022.464	0
71398	Masoprocol	D04862	HMDB0014325	C18H22O4	CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O	HCZKYJDFEPMADG-TXEJJXNPSA-N	No	4.3	302.152	0
252372	Methenolone acetate	D01375		C22H32O3	CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4OC(=O)C)C)C	PGAUJQOPTMSERF-QWQRBHLCSA-N	No	4.4	344.235	0
10440404	Gitaloxin			C42H64O15	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC=O)O)C)C)C)C)O)O	GZZJHPZDXZCDDA-MBJUQXSJSA-N	No	2.1	808.425	0
3081425	Reactive Brown 10			C40H19Cl4CrN12Na2O12S2	[H+].C1=CC=C(C(=C1)C(=O)[O-])N=NC2=C(C=C3C=C(C=CC3=C2[O-])NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)[O-].C1=CC=C(C(=C1)C(=O)[O-])N=NC2=C(C=C3C=C(C=CC3=C2[O-])NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)[O-].[Na+].[Na+].[Cr+3]	GRQJWISCNBOZMB-UHFFFAOYSA-I	Yes	NA	1162.861	0
21967620	4-beta-d-galactosyl-d-glucose			C12H22O11	C(C1C(C(C(C(O1)C(C(CO)O)(C(C(C=O)O)O)O)O)O)O)O	MDZVNEKSTCYMTL-NMYSYPRZSA-N	No	-5.3	342.116	0
53702810	hydroxyphenethylvaline			C13H19NO3	CC(C)C(C(=O)O)N(CCC1=CC=CC=C1)O	BVBVXWWICUHRLI-LBPRGKRZSA-N	No	0.4	237.136	0
102009174	Rofecoxib-3',4'-dihydrodiol			C17H16O6S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC(C(C=C3)O)O	GHLWJJJORRWASE-GJZGRUSLSA-N	No	-0.2	348.067	0
10359269	CHEMBL313527			C17H14O5S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=C(C=C3)O	VHWZIWIGNRZWFK-UHFFFAOYSA-N	No	1.9	330.056	0
69266613	5-chloro-2,4-dihydropyridine			C5H8ClN	C1CC(=CNC1)Cl	PYDDZGGIQLSDIQ-UHFFFAOYSA-N	No	1.5	117.035	0
54708847	Kodaistatin A			C35H34O11	CCC(C)C=C(C)C=CC(=O)CC1=C(C(C(C1=O)O)(C(=O)C)O)C2=CC(=C(C=C2C3=C(C(=CC4=CC=C(C=C4)O)OC3=O)O)O)O	YACYONYLJTYMLP-AIXQLNHRSA-N	No	3.7	630.21	0
54721310	Kodaistatin B			C35H34O12	CCC(C)C=C(C)C=CC(=O)CC1=C(C(C(C1=O)O)(C(=O)C)O)C2=CC(=C(C=C2C3=C(C(=CC4=CC(=C(C=C4)O)O)OC3=O)O)O)O	KFMTUTLQSGURRM-MARNYXESSA-N	No	3.4	646.205	0
11957590	ICI-118551 hydrochloride			C17H28ClNO2	CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O.Cl	KBXMBGWSOLBOQM-UHFFFAOYSA-N	Yes	NA	313.181	0
149373	Malagashanine			C23H30N2O4	CC1C(C2CC3C4(CCN3C)C(C2CO1)N(C5=CC=CC=C45)C(=O)C)C(=O)OC	MUNURTJJRWIXFH-IXBAYOQISA-N	No	2	398.221	0
24832118	Starch, acetate			C29H50O21	CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OC(=O)C)O)O)O)O	MKRNVBXERAPZOP-UHFFFAOYSA-N	No	-7	734.284	0
74209	1633-00-7			C14H24N2O8	C(CCCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	YGDVXSDNEFDTGV-UHFFFAOYSA-N	No	-4.5	348.153	0
5481481	MK-944a			C39H48N4O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=CC=CC=C6O5	AOMZDQMIOCTPQP-QHQMVRJISA-N	No	4.3	652.362	0
447123	S-hydroxymethylglutathione	C14180	HMDB0004662	C11H19N3O7S	C(CC(=O)NC(CSCO)C(=O)NCC(=O)O)C(C(=O)O)N	PIUSLWSYOYFRFR-BQBZGAKWSA-N	No	-4.7	337.094	0
77563	12-oxododecanoic acid			C12H22O3	C(CCCCCC(=O)O)CCCCC=O	KGEACANGAYABKT-UHFFFAOYSA-N	No	3.3	214.157	0
23193652	quinoxaline-6-sulfonamide			C8H7N3O2S	C1=CC2=NC=CN=C2C=C1S(=O)(=O)N	MXQPKTHZFJALPJ-UHFFFAOYSA-N	No	0	209.026	0
13524147	CP-93			C8H11NO	CCC1=CC(=O)C=CN1C	WGRLTUULEIMFOD-UHFFFAOYSA-N	No	1.1	137.084	0
135413530	ATX-S10			C42H41N7Na4O12	CC1=C(C2=NC1=CC3=NC(=CC4=C(C(C(=CC5=NC(=C2)C(=C5C)CCC(=O)NC(CC(=O)[O-])C(=O)[O-])N4)(C)O)C=CNO)C(=C3C=C)C)CCC(=O)NC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]	CFDYXPRZJQKYQB-FALBFATCSA-J	Yes	NA	927.24	0
54224327	SCHEMBL1535390			C18H32O4	CCCCCC(CCCCCCCC=CC=CC(=O)O)OO	QEUHXYPYKZKYFW-KRWDZBQOSA-N	No	5.8	312.23	0
3055651	iotroxate meglumine			C29H35I6N3O14	CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)I)NC(=O)COCCOCCOCC(=O)NC2=C(C(=CC(=C2I)I)I)C(=O)O)C(=O)O)I	DELCIEAGWBSQGH-WZTVWXICSA-N	Yes	NA	1410.639	0
10322772	CHEMBL131578			C17H21ClN4O8S	C1=CC(=CC=C1N(C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)Cl	AJDQQFLYKZABLT-RYUDHWBXSA-N	No	-2.6	476.077	0
10129945	Sodium trioxodinitrate			N2Na2O3+2	N(=O)[N+](=O)[O-].[Na+].[Na+]	XDPWLJKQGUTUKZ-UHFFFAOYSA-N	Yes	NA	121.97	2
161129	2-oxohydrazine-1,1-diolate			N2O3-2	N(=O)N([O-])[O-]	NDJGQNJPALSQEN-UHFFFAOYSA-N	No	-1	75.991	-2
179340	Asimadoline			C27H30N2O2	CN(C(CN1CCC(C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4	JHLHNYVMZCADTC-LOSJGSFVSA-N	No	4.1	414.231	0
5748820	HL-91			C14H30N4O2	CC(=NO)C(C)(C)NCCCCNC(C)(C)C(=NO)C	HOZDZMALDHKOFZ-WHYMJUELSA-N	No	1.3	286.237	0
350855	16888-05-4			C10H16N8	CNC1=NC(=NC2=C1N=C(N=C2NC)NC)NC	BUIQHLZKVOZIFV-UHFFFAOYSA-N	No	1.2	248.15	0
5281761	1-Caffeoyl-beta-D-glucose	C10433		C15H18O9	C1=CC(=C(C=C1C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O)O)O	WQSDYZZEIBAPIN-VBQORRLJSA-N	No	-0.6	342.095	0
107949	CCRIS 5706			C9H12N2O2	CC(=O)NNC1=CC=C(C=C1)CO	UFFJUAYKLIGSJF-UHFFFAOYSA-N	No	0.5	180.09	0
3005966	5F-araSC			C9H12FN3O4S	C1=C(C(=NC(=S)N1C2C(C(C(O2)CO)O)O)N)F	IVAIQEQBLOYRHJ-MNCSTQPFSA-N	No	-1.5	277.053	0
3080704	Bis(2,4-dinitrophenyl) oxalate			C14H6N4O12	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)C(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	CBZOGAWUNMFXFQ-UHFFFAOYSA-N	No	2.8	421.998	0
2736057	16536-48-4			C14F10O4	C1(=C(C(=C(C(=C1F)F)F)F)F)OC(=O)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F	YMTUYHWOWDFXOX-UHFFFAOYSA-N	No	4.5	421.964	0
490657	3H-1,2,4-Triazol-3-one, 4-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[[4-(trifluoromethoxy)phenyl]methyl]-			C32H31F5N8O3	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(CC3)C4=CC=C(C=C4)N5C=NN(C5=O)CC6=CC=C(C=C6)OC(F)(F)F	HEAOYZUDBIUSJN-UHFFFAOYSA-N	No	4.8	670.244	0
3081359	SYN 2869			C32H31F5N8O3	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(CC3)C4=CC=C(C=C4)N5C=NN(C5=O)CC6=CC=C(C=C6)OC(F)(F)F	HEAOYZUDBIUSJN-JPZYQRIQSA-N	No	4.8	670.244	0
164682	5-Fluorotryptamine			C10H11FN2	C1=CC2=C(C=C1F)C(=CN2)CCN	ZKIORVIXEWIOGB-UHFFFAOYSA-N	No	0.7	178.091	0
158736	2-Chlorovinylarsonous acid			C2H4AsClO2	C(=C[As](O)O)Cl	HOVKNGHQENGTOX-UHFFFAOYSA-N	No	NA	169.912	0
14203	Cinobufotalin	C16932		C26H34O7	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6	KBKUJJFDSHBPPA-JTZFMNKUSA-N	No	2.1	458.23	0
9897583	CHEMBL317064			C46H62N8O10	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C	ZYNCQGUPXUKGPO-CCAWOAKWSA-N	No	4.8	886.459	0
10629368	Ile-Ile-Trp-D-Trp-Leu-Asp			C44H60N8O9	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)O)N	RAKVETVMTFFUDT-ZDRDUBIJSA-N	No	2.3	844.448	0
10485830	Ac-Ile-Ile-Trp-D-Trp-Leu-Cys-OH			C45H62N8O8S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)O)NC(=O)C	JNUHGZICGPDYGC-NJYVRLISSA-N	No	5.6	874.441	0
6857436	desmethyl tocotrienol			C26H38O2	CC(=CCCC(=CCCC(=CCCC1(CCC2=C(O1)C=CC(=C2)O)C)C)C)C	GJJVAFUKOBZPCB-HQLRYZJNSA-N	No	8.2	382.287	0
71434	Triethylenetetramine tetrahydrochloride			C6H22Cl4N4	C(CNCCNCCN)N.Cl.Cl.Cl.Cl	OKHMDSCYUWAQPT-UHFFFAOYSA-N	Yes	NA	292.057	0
2734755	Hydroquinine hydrobromide	D08265		C20H27BrN2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O.Br	BKKQYYLUFOIOJF-YYQSSQEESA-N	Yes	NA	406.126	0
134811947	acetyl-seryl-aspartyl-acetyl-lysyl-proline			C22H35N5O10	CC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N(C(CCCCN)C(=O)N1CCCC1C(=O)O)C(=O)C	FKSMKHUGDDQGOR-QAETUUGQSA-N	No	-5.4	529.238	0
185376	94991-72-7			C11H17NO	CC1=C(C(=CC=C1)C)OCC(C)N	VLPIATFUUWWMKC-JTQLQIEISA-N	No	2.1	179.131	0
3035569	CHEMBL2018453			C11H17NO2	CC1=C(C(=C(C=C1)O)C)OCC(C)N	LBHCZYGJQAXJSW-UHFFFAOYSA-N	No	1.8	195.126	0
129628754	beclomethasone propionate			C25H33ClO7	CCC(=O)OC1=CC(=O)C=C2C1(C3(C(CC2)C4CC(C(C4(CC3O)C)(C(=O)CO)O)C)Cl)C	SAABTTKHAPIFQV-VVZDDCMVSA-N	No	2.1	480.191	0
57562104	WAF-1			C20H34O2	CC(=CCO)C=CC1C2(CCCC(C2CCC1(C)O)(C)C)C	AFWRJOYNLMVZQO-GMFATLNBSA-N	No	4.9	306.256	0
20189	13045-94-8	C19442		C13H18Cl2N2O2	C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl	SGDBTWWWUNNDEQ-GFCCVEGCSA-N	No	-0.5	304.075	0
11957626	nor-Binaltorphimine dihydrochloride			C40H45Cl2N3O6	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C9C12CCN(C(C1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1.Cl.Cl	JOJPJLHRMGPDPV-LZQROVCBSA-N	Yes	NA	733.269	0
6473721	AmBiosone			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CCC(C(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	QPVXKIMLGZQSRP-GJTMZYOUSA-N	No	0	923.488	0
129719402	luminol-hypochlorite			C8H6ClN3O3	C1=CC2=C(C(=C1)N)C(=O)NN(C2=O)OCl	BPLPVPFNMJILOB-UHFFFAOYSA-N	No	1.3	227.01	0
5312145	Ro 04-6790			C12H16N6O2S	CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N	JELFWSXQTXRMAJ-UHFFFAOYSA-N	No	1.7	308.106	0
6439389	KW-5092			C23H30N6O5	C1CCN(CC1)CC2=CC=C(O2)CNCCN3CCNC3=C(C#N)C#N.C(=CC(=O)O)C(=O)O	ULJCVCIVEVXIKD-WLHGVMLRSA-N	Yes	NA	470.228	0
165717	9003-33-2			C5H8O2	C=COCOC=C	DFFZYNIDEOOVAU-UHFFFAOYSA-N	No	1.5	100.052	0
85362	L-Alanyl-L-tryptophan			C14H17N3O3	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N	WUGMRIBZSVSJNP-UFBFGSQYSA-N	No	-2.2	275.127	0
31385	Warf			C14H22ClNO2S	CCCCN(CCCC)S(=O)(=O)C1=CC=C(C=C1)Cl	CLVOYFRAZKMSPF-UHFFFAOYSA-N	No	5	303.106	0
23706213	CARBOXYMETHYL CELLULOSE	D01544		C8H15NaO8	CC(=O)[O-].C(C(C(C(C(C=O)O)O)O)O)O.[Na+]	QMGYPNKICQJHLN-UHFFFAOYSA-M	Yes	NA	262.066	0
92762	alpha-Eudesmol	C09663		C15H26O	CC1=CCCC2(C1CC(CC2)C(C)(C)O)C	FCSRUSQUAVXUKK-VNHYZAJKSA-N	No	3.5	222.198	0
135465775	AG2034	C21280		C18H21N5O6S2	C1C(SC2=C(N1)N=C(NC2=O)N)CCC3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O	HHKAOUMVRGSKLS-UWVGGRQHSA-N	No	0.6	467.093	0
24074	Magnesium adipate			C6H8MgO4	C(CCC(=O)[O-])CC(=O)[O-].[Mg+2]	QXNFATVALXHNRJ-UHFFFAOYSA-L	Yes	NA	168.027	0
135410919	BPDZ-73			C10H12ClN3O2S	CC(C)N=C1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1	GFZIHBNQPGWJPQ-UHFFFAOYSA-N	No	1.6	273.034	0
9907086	NC-2100			C20H16N2O3S	C1=CC=C(C=C1)COC2=CC3=NC=C(C=C3C=C2)CC4C(=O)NC(=O)S4	AZKFGOQRYCSQPK-UHFFFAOYSA-N	No	3.8	364.088	0
6419706	D-gluconate			C6H11O7-	C(C(C(C(C(C(=O)[O-])O)O)O)O)O	RGHNJXZEOKUKBD-SQOUGZDYSA-M	No	-2.7	195.05	-1
14745	Cholesteryl isopropyl ether			C30H52O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(C)C)C)C	CZSGREWSSMQULY-UHFFFAOYSA-N	No	9.9	428.402	0
10198309	jbp923			C8H14N2O5	C1C(CNC1C(=O)NC(CO)C(=O)O)O	UVSBYUFDCGZIMR-SRQIZXRXSA-N	No	-4.6	218.09	0
10130637	HPS dipeptide		HMDB0028872	C8H14N2O5	C1C(CNC1C(=O)NC(CO)C(=O)O)O	UVSBYUFDCGZIMR-UHFFFAOYSA-N	No	-4.6	218.09	0
6393953	Dichlorosamarium			Cl2Sm	Cl[Sm]Cl	VPRJMFJPKMESHB-UHFFFAOYSA-L	No	NA	221.857	0
25108624	Suc-Leu-Tyr-AMC			C29H33N3O8	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(C)C)NC(=O)CCC(=O)O	RIYLNECMTVNMSO-GOTSBHOMSA-N	No	2.5	551.227	0
71058124	SUC-ALA-ALA-PRO-LEU-PNA			C27H38N6O9	CC(C)CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O	PTHRPHGMGFMCSS-USNOLKROSA-N	No	0.5	590.27	0
142757	2-Oxononanal			C9H16O2	CCCCCCCC(=O)C=O	ZWROXKPAXPBUNI-UHFFFAOYSA-N	No	2.9	156.115	0
78925	2-(Methylthio)ethanol		HMDB0032425	C3H8OS	CSCCO	WBBPRCNXBQTYLF-UHFFFAOYSA-N	No	0.2	92.03	0
129734231	glutathionyl-1,4-dihydroxynonene			C19H33N3O8S	CCCCCC(CC=C(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)O)O	AKMLBEDUFMWZSC-TTZKSVMKSA-N	No	1	463.199	0
107741	p-Bromophenylacetylurea			C9H9BrN2O2	C1=CC(=CC=C1CC(=O)NC(=O)N)Br	ICQRYPIUHBIXIF-UHFFFAOYSA-N	No	1.6	255.985	0
72248	2'-Fluoro-2',3'-dideoxyadenosine			C10H12FN5O2	C1C(OC(C1F)N2C=NC3=C2N=CN=C3N)CO	KBEMFSMODRNJHE-BAJZRUMYSA-N	No	-0.2	253.098	0
135439441	2'-Fluoro-2',3'-dideoxyinosine			C10H11FN4O3	C1C(OC(C1F)N2C=NC3=C2N=CNC3=O)CO	SLWSQPYUSBXANQ-BAJZRUMYSA-N	No	-0.7	254.082	0
9906435	CHEMBL46170			C17H12F3NO2S	CC1=CC(=CC(=C1)CC(=O)O)CC2=NC3=C(C(=CC(=C3S2)F)F)F	BEGJKQPWVJRBPU-UHFFFAOYSA-N	No	4.5	351.054	0
10553	2-Methyl-2-butene			C5H10	CC=C(C)C	BKOOMYPCSUNDGP-UHFFFAOYSA-N	No	2.3	70.078	0
338129	Guayule			C12H17Cl2NO	CCN(CC)CCOC1=CC(=C(C=C1)Cl)Cl	LOVYCUYJRWLTSU-UHFFFAOYSA-N	No	4	261.069	0
22235201	Cloransulam			C14H11ClFN5O5S	CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)O)F	YIANBKOBVRMNPR-UHFFFAOYSA-N	No	2.8	415.015	0
3018619	12-Methyltridecanal		HMDB0032432	C14H28O	CC(C)CCCCCCCCCCC=O	OQWNKUAZQSLNSR-UHFFFAOYSA-N	No	5.7	212.214	0
6426889	POTASSIUM CHLORATE			ClKO3	[O-]Cl(=O)=O.[K+]	VKJKEPKFPUWCAS-UHFFFAOYSA-M	Yes	NA	121.917	0
29863	METOXURON	C11011		C10H13ClN2O2	CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl	DSRNRYQBBJQVCW-UHFFFAOYSA-N	No	1.6	228.067	0
22798797	UNII-7QF3AM1P67			C24H29FO7	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)C(=O)O)C)O)F)C)C	WSNWGUDQZFLDGP-DGGKRYAMSA-N	No	2.9	448.19	0
9906213	UNII-48YE39TYTK			C17H18N2O6	CC1(C=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])N3CCCC3=O)C4OCCO4	NJJPKIPOZSWUHV-QGZVFWFLSA-N	No	1.1	346.116	0
10380296	SKP-818			C15H16N2O5	CC1(C=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])N3CCCC3=O)CO	LBHXJVCQJGVGSA-OAHLLOKOSA-N	No	0.8	304.106	0
25021211	Alcian yellow			C40H46Cl2N8S4	CC1=CC2=C(C=C1CSC(=[N+](C)C)N(C)C)N=C(S2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C(=C6)CSC(=[N+](C)C)N(C)C)C.[Cl-].[Cl-]	PBTFWNIEMRWXLI-UHFFFAOYSA-L	Yes	NA	836.211	0
20025482	glycyllysylarginine			C14H29N7O4	C(CCN)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CN	CLNSYANKYVMZNM-UHFFFAOYSA-N	No	-5.3	359.228	0
134824730	Asn-Ile-Ala-Ser-Phe			C25H38N6O8	CCC(C)C(C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC(=O)N)N	WSJSXLWWOUSLRD-HOCDWTQPSA-N	No	-3.5	550.275	0
129848976	3,5',5,5'-tetramethylbenzidine dihydrochloride			C16H24Cl2N2	CC1=CC(=CC(=C1N)C)C2=CC(C(C=C2)N)(C)C.Cl.Cl	TWQOWFKATKTNIQ-UHFFFAOYSA-N	Yes	NA	314.132	0
16131050	teverelix acetate			C74H100ClN15O14	CC(C)CC(C(=O)N(C(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC2=CN=CC=C2)N)C(=O)C(C)(C(=O)C(CC3=CC4=CC=CC=C4C=C3)NC(=O)C)N(C(=O)C5CCCN5C(=O)C(CCCCNC(C)C)N)C(=O)C(CC6=CC=C(C=C6)Cl)N)NC(=O)C(CCCCNC(=O)N)N	PUQWGDBFLLUZAN-PMCQXWBXSA-N	No	3.3	1457.726	0
9837558	19547-89-8			C9H15NO4S	CCOC(=O)C(CSC(=O)C)NC(=O)C	QKVURBLPSBAOFS-QMMMGPOBSA-N	No	0.3	233.072	0
129718392	cisplatin-procainamide			C12H21N3OPt-2	CCN(CC)CCN[C-]=O.[CH-]=CC(=CC=[Pt])N	RTBYAIVIVADCCI-PTDWBMLLSA-N	Yes	NA	418.133	-2
71316689	rac Etodolac Acyl-|A-D-glucuronide			C23H29NO9	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O	XJZNMEMKZBFUIZ-GWDFKZQESA-N	No	1.3	463.184	0
20346360	dihydroimidazopyridine			C6H7N3	C1NC2=C(N1)N=CC=C2	IDKLNGUDPJCFML-UHFFFAOYSA-N	No	1	121.064	0
101609154	104146-53-4			C19H17N6NaO5S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)N=C(C(=NOC)C4=CSC(=N4)N)[O-])SC2)C(=O)O.[Na+]	VFUMWBZIKOREOO-DKRMNOTNSA-M	Yes	NA	528.032	0
3031829	2-propylbutanedioic acid	C16657		C7H12O4	CCCC(CC(=O)O)C(=O)O	QLTZBYGZXPKHLF-UHFFFAOYSA-N	No	0.7	160.074	0
76322	3,3-Dimethylcyclohexanone			C8H14O	CC1(CCCC(=O)C1)C	ZVJQBBYAVPAFLX-UHFFFAOYSA-N	No	1.8	126.104	0
93513	CP 41			C9H13NO3	CC1=C(C(=O)C=CN1CCCO)O	MZTICZXVUWMKNM-UHFFFAOYSA-N	No	0.2	183.09	0
9804490	UNII-2AH1DI0W9U			C30H28N2O3	COC1=CC=CC(=C1[N+](=O)[O-])C=CCN2CCC(=C3C4=CC=CC=C4C=CC5=CC=CC=C53)CC2	HLPYTHVNPSSCNQ-YRNVUSSQSA-N	No	6.2	464.21	0
22603598	hydrazino nicotinate			C6H7N3O2	C1=CC(=CN=C1)C(=O)ONN	OCYPIYITFZYSOT-UHFFFAOYSA-N	No	-0.2	153.054	0
134043	UNII-OPX88UNT44			C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	SGUAFYQXFOLMHL-SCLBCKFNSA-N	No	3.1	328.179	0
2176	ampiroxicam	D01397		C20H21N3O7S	CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3	LSNWBKACGXCGAJ-UHFFFAOYSA-N	No	4	447.11	0
129827271	uric acid sulfate			C5H2N4O7S	C12=C(NC(=O)N1)N3C(=O)N(C2=O)OS(=O)(=O)O3	XLEVBCVVOHSPAX-UHFFFAOYSA-N	No	-1.9	261.964	0
9810915	Emblicanin A		HMDB0030437	C34H22O22	C1C2C(C(=C(C(=O)O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O	UEHSSTYZXFBDNL-UHFFFAOYSA-N	No	1.6	782.06	0
44631480	Punigluconin		HMDB0039202	C34H26O23	C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O	KZEYIYXACMUTRM-UHFFFAOYSA-N	No	1	802.086	0
101724840	Phenacetyl-carnitine			C15H22NO4+	C[N+](C)(C)CC(CC(=O)O)OC(=O)CC1=CC=CC=C1	DZTZJNGATJMDSH-CYBMUJFWSA-O	No	1.3	280.155	1
70088935	dihydroxy -5a-pregnan-20-one			C21H34O3	CC12CCCCC1CCC3C2CCC4(C3CCC4C(=O)C(O)O)C	KVGFSSYSDMZJJN-NRYGDNMDSA-N	No	5.4	334.251	0
177992	DMP 777			C31H40N4O6	CCCC(C1=CC2=C(C=C1)OCO2)NC(=O)N3C(C(C3=O)(CC)CC)OC4=CC=C(C=C4)C(=O)N5CCN(CC5)C	ZSDCIRYNTCVTMF-GIGWZHCTSA-N	No	4.9	564.295	0
188942	Ngd 94-1			C18H20N6	C1CN(CCN1CC2=CN=C(N2)C3=CC=CC=C3)C4=NC=CC=N4	OTVQCHUIPJYASM-UHFFFAOYSA-N	No	1.8	320.175	0
22056014	2,6-diaminonitrotoluene			C7H9N3O2	CC1=C(C=CC(=C1N)[N+](=O)[O-])N	CIRBHOJEAWKVHO-UHFFFAOYSA-N	No	1.3	167.069	0
2058	Tyrphostin B46			C19H18N2O3	C1=CC=C(C=C1)CCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	GSQOBTOAOGXIFL-UHFFFAOYSA-N	No	3.2	322.132	0
89646	5-Phenylbarbituric acid			C10H8N2O3	C1=CC=C(C=C1)C2C(=O)NC(=O)NC2=O	HTEHILLCBQWTLP-UHFFFAOYSA-N	No	0.5	204.053	0
17292	2518-72-1			C6H8N2O3	CCC1C(=O)NC(=O)NC1=O	FMTLDVACNZDTQL-UHFFFAOYSA-N	No	-0.3	156.053	0
455040	Cosalane			C45H60Cl2O6	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C	VOJOOGPALCATLT-ZFQBPCNVSA-N	No	16.5	766.377	0
101637341	SNX-185			C116H188N40O42S6	CC(C)CC(C(=NC(CO)C(=O)N1CC(CC1C(=NCC(=NC(CO)C(=NC(CO)C(=NC(CS)C(=NC(CO)C(=O)N2CC(CC2C(=NC(C(C)O)C(=NC(CO)C(=NC(CC3=CC=C(C=C3)O)C(=NC(CC(=N)O)C(=NC(CS)C(=NC(CS)C(=NC(CCCNC(=N)N)C(=NC(CO)C(=NC(CS)C(=NC(CC(=N)O)C(=O)N4CC(CC4C(=NC(CC5=CC=C(C=C5)O)C(=NC(CO)C(=NC(CCCNC(=N)N)C(=NC(CCCCN)C(=NC(CS)C(=NC(CCCNC(=N)N)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(CS)N)O	UCSBDOKGKCXHKK-DIGDZKSISA-N	No	-6.4	3006.216	0
10651568	136553-96-3			C32H44N6O7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC(=O)O)CC3=CNC4=CC=CC=C43)CC(C)C	KHRTUHCOJNQEQG-CSXHVWADSA-N	No	2.5	624.327	0
13019	4-Hydroxybenzonitrile			C7H5NO	C1=CC(=CC=C1C#N)O	CVNOWLNNPYYEOH-UHFFFAOYSA-N	No	1.6	119.037	0
135432176	2-Acetamido-6-hydroxypurine			C7H7N5O2	CC(=O)NC1=NC2=C(C(=O)N1)NC=N2	MXSMRDDXWJSGMC-UHFFFAOYSA-N	No	-0.9	193.06	0
6442845	Manzamine F			C36H44N4O3	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCC(=O)CC5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O	KYLZDBBEWRTKTG-HNQUOIGGSA-N	No	4.1	580.341	0
440038	O-Acetylneuraminic acid	C03525		C11H19NO9	CC(=O)OCC(C(C1C(C(CC(O1)(C(=O)O)O)O)N)O)O	BJOZNDRNJJZHPZ-LUWBGTNYSA-N	No	-5.4	309.106	0
69673	1-Phenylaziridine			C8H9N	C1CN1C2=CC=CC=C2	YKNKBBMRKMLLJS-UHFFFAOYSA-N	No	1.5	119.073	0
3082667	Cyclohexylacetyl-Phe-Arg-Ser-Val-Gln amide			C36H58N10O8	CC(C)C(C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CC2CCCCC2	CQRVUZFZOUAQCT-DJNSEWAMSA-N	No	-0.3	758.444	0
67540	Benzenediazonium, 4-sulfo-			C6H5N2O3S+	C1=CC(=CC=C1[N+]#N)S(=O)(=O)O	UEUIKXVPXLWUDU-UHFFFAOYSA-O	No	1.3	185.002	1
51173	Flurofamide	D04234		C7H9FN3O2P	C1=CC(=CC=C1C(=O)NP(=O)(N)N)F	QWZFVMCWPLMLTL-UHFFFAOYSA-N	No	-0.6	217.042	0
2758928	5-(Ethylthio)-1H-tetrazole			C3H6N4S	CCSC1=NNN=N1	GONFBOIJNUKKST-UHFFFAOYSA-N	No	0.7	130.031	0
53707772	o-boronophenylalanine			C9H12BNO4	B(C1=CC=CC=C1CC(C(=O)O)N)(O)O	BYJLVDDNZDSGBK-QMMMGPOBSA-N	No	NA	209.086	0
6439867	STA2			C21H34O3S	CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)S2)O	OVGWMUWIRHGGJP-YUOWJYRGSA-N	No	4.9	366.223	0
129651638	amiscan			C12H20O16Tc	C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O.[Tc]	WMWUJVOLPQKRGG-OQPYWUJXSA-N	Yes	NA	517.982	0
40977	54050-62-3			C24H46O4	CCCCCCCCC1CC1CCCCCCCC(=O)OCCOCCOC	LINQKXSEKAWBOU-UHFFFAOYSA-N	No	8	398.34	0
5497157	Brain PI(4,5)P2			C47H85O19P3	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	CNWINRVXAYPOMW-FCNJXWMTSA-N	No	8.3	1046.49	0
46906057	alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru			C18H32O16	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O	MUPFEKGTMRGPLJ-FRRCUXBVSA-N	No	-5.8	504.169	0
25206501	Galbeta1-6Gal			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-JZSVMVJISA-N	No	-4.7	342.116	0
46224570	alpha-Gal-(1-6)-Gal			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-BQYJSGCXSA-N	No	-4.7	342.116	0
11477084	Sitaxsentan sodium			C18H14ClN2NaO6S2	CC1=CC2=C(C=C1CC(=O)C3=C(C=CS3)S(=O)(=O)[N-]C4=C(C(=NO4)C)Cl)OCO2.[Na+]	MDTNUYUCUYPIHE-UHFFFAOYSA-N	Yes	NA	475.988	0
14523227	All-trans-Canthaxanthin			C40H52O2	CC1=C(C(C(=O)CC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCC(=O)C2(C)C)C)C)C	KDBGSEPFLRHEKZ-RIRRTMASSA-N	No	10.3	564.397	0
6435805	ADAPROLOL MALEATE	D02765		C30H43NO8	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)OCCC23CC4CC(C2)CC(C4)C3)O.C(=CC(=O)O)C(=O)O	WEBILLRFBZTUIX-BTJKTKAUSA-N	Yes	NA	545.299	0
3128	Chlormethamphetamine			C10H14ClN	CC(CC1=CC=C(C=C1)Cl)NC	XXLWNLKEOWWHDC-UHFFFAOYSA-N	No	2.7	183.081	0
14272	3-Vinylpyridine			C7H7N	C=CC1=CN=CC=C1	DPZYLEIWHTWHCU-UHFFFAOYSA-N	No	1.4	105.058	0
129681667	dioleoyl-palmitoyl-glycerol			C55H102O6	CCCCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)O)O)O	ITHSVORKQDJIPO-LBXGSASVSA-N	No	19.8	858.768	0
5464104	Casokefamide			C33H40N6O7	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)N	XDRHVZLDLNGKLM-FLVVDCEDSA-N	No	0.7	632.296	0
129630617	calcium sodium edetate			C10H13CaN2NaO8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Ca+2]	UEAVLBXLOZNDHT-UHFFFAOYSA-K	Yes	NA	352.02	0
6918107	Cilansetron	D03495		C20H21N3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=C5N3CCCC5=CC=C4	NCNFDKWULDWJDS-OAHLLOKOSA-N	No	2.6	319.168	0
129737831	phthalazine succinate			C12H8N2O4	C1CC(=O)OC2=NN=C(C3=CC=CC=C32)OC1=O	MLKAINJKSNKOES-UHFFFAOYSA-N	No	0.9	244.048	0
65909	Zaldaride			C26H28N4O2	CC1(C2=CC=CN2C3=CC=CC=C3CO1)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O	HTGCJAAPDHZCHL-UHFFFAOYSA-N	No	2.9	428.221	0
6450522	Cgs 9343B			C30H32N4O6	CC1(C2=CC=CN2C3=CC=CC=C3CO1)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O.C(=CC(=O)O)C(=O)O	NGODOSILXOFQPH-BTJKTKAUSA-N	Yes	NA	544.232	0
335067	2-piperidinobenzamide			C12H16N2O	C1CCN(CC1)C2=CC=CC=C2C(=O)N	VTXYPPVXMJMLCY-UHFFFAOYSA-N	No	1.8	204.126	0
129784096	triazolotriazepine			C4H2N6	C1=CN=NN=C2C1=NN=N2	HCFGVYHBTSQPMB-UHFFFAOYSA-N	No	-1.8	134.034	0
67877063	galactoseamine			C6H13NO6	C(C1C(C(C(C(O1)(N)O)O)O)O)O	LCTORNIWLGOBPB-PHYPRBDBSA-N	No	-3.6	195.074	0
9938124	KRH-594			C25H21K2N7O3S	CCC1=NN(C(=NC(=O)C2=C(CCC2)C(=O)[O-])S1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=N[N-]5.[K+].[K+]	NJAWCWWHMOBAJS-UHFFFAOYSA-L	Yes	NA	577.07	0
134826872	Trp-Leu-Asp-Ile-Ile-Trp			C44H60N8O9	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC4=CC=CC=C43)N	FXVIRASODHIXPR-GGQQPBPLSA-N	No	1.8	844.448	0
6795	DIQUAT	C18577		C12H12N2+2	C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31	SYJFEGQWDCRVNX-UHFFFAOYSA-N	No	1.4	184.1	2
3017576	Nonyl undecyl phthalate			C28H46O4	CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC	ACBFJMAXNZVRRX-UHFFFAOYSA-N	No	11.2	446.34	0
18290	METOBROMURON	C18793		C9H11BrN2O2	CN(C(=O)NC1=CC=C(C=C1)Br)OC	WLFDQEVORAMCIM-UHFFFAOYSA-N	No	2.4	258	0
128309	Bromoacetanilide			C8H8BrNO	CC(=O)N(C1=CC=CC=C1)Br	FWLGGSWAIHNLLW-UHFFFAOYSA-N	No	2.1	212.979	0
129858644	N-methyl bromophenylurea			C8H9BrN2O	CN(C1=CC=CC=C1)C(=O)NBr	FCCFSFHZTHYBJP-UHFFFAOYSA-N	No	1.5	227.99	0
20033044	BROMOANILINE			C6H6BrN	C1=CC=C(C=C1)NBr	ILCQYORZHHFLNL-UHFFFAOYSA-N	No	2.2	170.968	0
466623	L-FddCTP			C9H15FN3O12P3	C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F	ARRTZUVEPRJLPK-VDTYLAMSSA-N	No	-4.4	468.985	0
20616761	methylterephthalamide			C9H10N2O2	CC1=C(C=CC(=C1)C(=O)N)C(=O)N	YSBFWPRHTYSMDB-UHFFFAOYSA-N	No	0	178.074	0
23617236	Quinine lactate			C23H30N2O5	CC(C(=O)O)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	ZIDGEHZBXVXPFQ-DSXUQNDKSA-N	Yes	NA	414.215	0
1795545	MAP4			C5H12NO5P	CC(CCP(=O)(O)O)(C(=O)O)N	HONKEGXLWUDTCF-YFKPBYRVSA-N	No	-4.6	197.045	0
236702	DEXAMETHASONE ACETATE	"C08174;D07796"		C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-RPRRAYFGSA-N	No	2.8	434.21	0
19080009	Hydrochloride Sulfate			ClH3O4S	OS(=O)(=O)O.Cl	FZUJWWOKDIGOKH-UHFFFAOYSA-N	Yes	NA	133.944	0
78466	2-Isopropyl-5-methylphenetole			C12H18O	CCOC1=C(C=CC(=C1)C)C(C)C	XBHCIDWYCKQMQS-UHFFFAOYSA-N	No	4.1	178.136	0
9861699	Tramadol N-Oxide			C16H25NO3	C[N+](C)(CC1CCCCC1(C2=CC(=CC=C2)OC)O)[O-]	HBXKSXMNNGHBEA-ZBFHGGJFSA-N	No	2.1	279.183	0
11051833	collidal			C9H11NO	CC1=CC(=NC(=C1C=O)C)C	BFYCFODZOFWWAA-UHFFFAOYSA-N	No	1.5	149.084	0
17306	O,O,S-Triethyl dithiophosphate			C6H15O2PS2	CCOP(=S)(OCC)SCC	BZVCTTJRBWHTOF-UHFFFAOYSA-N	No	2.8	214.025	0
57188424	N-Desmethyl deramciclane			C19H29NO	CC1(C2CCC1(C(C2)(C3=CC=CC=C3)OCCNC)C)C	KTVWFUOXICTLAW-QRQLOZEOSA-N	No	3.9	287.225	0
118498215	5-aminosalicyl-glycine			C9H12N2O3	C1=CC(=C(C=C1N)CNCC(=O)O)O	OCIBQVQZPYKPSS-UHFFFAOYSA-N	No	-1.9	196.085	0
101012035	Thiamphenicol glycinate N-acetylcysteinate			C19H25Cl2N3O8S2	CC(=O)NC(CS)C(=O)OCC(C(C1=CC=C(C=C1)S(=O)(=O)C)OC(=O)CN)NC(=O)C(Cl)Cl	PMBZWJRVSMMKPC-XRZAVGITSA-N	No	0.3	557.046	0
177941	Etalocib	D04074		C33H33FO6	CCCC1=C(C=CC=C1OCCCOC2=C(C=C(C(=C2)O)C3=CC=C(C=C3)F)CC)OC4=CC=CC=C4C(=O)O	YFIZRWPXUYFCSN-UHFFFAOYSA-N	No	8.5	544.226	0
9868235	UNII-0B34ONY05W			C23H24F3N3O3	CC1=C(C=CC(=C1)OC)N2CCC3=C2C4=C(C(=CC=C4)OCC(F)(F)F)N=C3NCCO	ZCVASKPNMMKIKS-UHFFFAOYSA-N	No	3.6	447.177	0
10601920	Kotalagenin 16-acetate			C32H50O5	CC1C(=O)CC(=O)C2C1(CCC3C2(CCC4(C3(CC(C5(C4CC(CC5)(C)C)C)OC(=O)C)CO)C)C)C	LGNUPYROIAIKBW-JZRAMSOSSA-N	No	7	514.366	0
10248132	4-(6-Amidino-2-naphthylcarbamoyl)phenoxyacetic acid			C20H17N3O4	C1=CC(=CC=C1C(=O)NC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)OCC(=O)O	QOFIVBFFUJBXAT-UHFFFAOYSA-N	No	2.5	363.122	0
10473888	4-(6-amidino-2-naphthalenecarboxamido)phenoxyacetic acid			C20H17N3O4	C1=CC(=CC=C1NC(=O)C2=CC3=C(C=C2)C=C(C=C3)C(=N)N)OCC(=O)O	XCMPPBKXBMKAAZ-UHFFFAOYSA-N	No	2.5	363.122	0
781109	NQ301			C18H12ClNO3	CC(=O)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl	LSQZKIQSQHZVQS-UHFFFAOYSA-N	No	2.9	325.051	0
129634395	16-hydroxypregnenolone			C21H32O3	CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	ZAKJZPQDUPCXSD-BAYZVFESSA-N	No	3.6	332.235	0
636397	pirarubicin	D01885		C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-HSUXVGOQSA-N	No	2.7	627.232	0
12310019	GALACTOFLAVIN			C18H22N4O7	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(C(CO)O)O)O)O	RPADDAUXKBBASM-MXYBEHONSA-N	No	-2.1	406.149	0
538280	Methyl 4,6-dioxoheptanoate			C8H12O4	CC(=O)CC(=O)CCC(=O)OC	RNKNGJNPKXTDJK-UHFFFAOYSA-N	No	-0.3	172.074	0
100943815	Mesochlorin e6			C59H72N10O10	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)NCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC6=CC=CC=C6)NC(=O)CNC(=O)C(=C)C)C)C)CC)C	ZJBTUHIMEAYVMJ-UHFFFAOYSA-N	No	5.2	1080.543	0
6436243	Costunolide			C15H20O2	CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C	HRYLQFBHBWLLLL-RFXWPVDASA-N	No	2.1	232.146	0
546453	Cloderm			C27H36ClFO5	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F	SXYZQZLHAIHKKY-UHFFFAOYSA-N	No	4.5	494.224	0
164672	Isodeoxycholic acid	C17661	HMDB0002536	C24H40O4	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCCC4)C)O)O)C	ZHCAAZIHTDCFJX-QLEQUTGBSA-N	No	5.3	392.293	0
164673	Isochenodeoxycholic acid	C17660	HMDB0000361	C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-JGFDLHJZSA-N	No	4.9	392.293	0
164853	Isolithocholic acid	C17658	HMDB0000717	C24H40O3	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	SMEROWZSTRWXGI-WFVDQZAMSA-N	No	6.3	376.298	0
168566	THIARABINE			C9H13N3O4S	C1=CN(C(=O)N=C1N)C2C(C(C(S2)CO)O)O	GAKJJSAXUFZQTL-CCXZUQQUSA-N	No	-1.3	259.063	0
129651892	tetra(m-hydroxyphenyl)chlorin			C24H20Cl2O4	C1=CC(=CC(=C1)Cl(C2=CC=CC(=C2)O)(C3=CC=CC(=C3)O)(C4=CC=CC(=C4)O)Cl)O	CJBFBKKQPGKRDW-UHFFFAOYSA-N	No	6.7	442.074	0
9576958	Diphenyl formazan			C13H12N4	C1=CC=C(C=C1)NN=CN=NC2=CC=CC=C2	WNWBOKCOOMCJDA-RRCIZCIVSA-N	No	4.1	224.106	0
12028961	17alpha-ethinyloestradiol			C20H22O	CC1C2CCC3C(C2C=C1C#C)CCC4=C3C=CC(=C4)O	MALWRQJEIGBAJK-UHFFFAOYSA-N	No	4.6	278.167	0
101608828	Propionylated CCK-8			C52H66N10O17S3	CCC(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N	KYHGCWVXYSUMAV-IFLLZMBLSA-N	No	0.4	1198.377	0
11534927	Fluensulfone			C7H5ClF3NO2S2	C1=C(SC(=N1)S(=O)(=O)CCC(=C(F)F)F)Cl	XSNMWAPKHUGZGQ-UHFFFAOYSA-N	No	2.5	290.94	0
482755	Dihydrocosalane			C45H62Cl2O6	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCCC(C5=CC(=C(C(=C5)C(=O)O)O)Cl)C6=CC(=C(C(=C6)C(=O)O)O)Cl)C)C	OXTXLSBPWNEERJ-ZFQBPCNVSA-N	No	16.5	768.392	0
21538609	oxadiazolidinedione			C2H2N2O3	C1(=O)C(=O)ONN1	YDCVQGAUCOROHB-UHFFFAOYSA-N	No	-0.4	102.007	0
490656	3H-1,2,4-Triazol-3-one, 4-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[[4-(trifluoromethyl)phenyl]methyl]-			C32H31F5N8O2	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(CC3)C4=CC=C(C=C4)N5C=NN(C5=O)CC6=CC=C(C=C6)C(F)(F)F	RKIFSGOQLRESME-UHFFFAOYSA-N	No	4.5	654.249	0
3083526	SYN-2903			C32H30F6N8O2	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(CC3)C4=C(C=C(C=C4)N5C=NN(C5=O)CC6=CC=C(C=C6)C(F)(F)F)F	PCYZZKYRNGSDMF-ROTAYESASA-N	No	4.6	672.24	0
3083535	SYN-2921			C32H30F6N8O3	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(CC3)C4=C(C=C(C=C4)N5C=NN(C5=O)CC6=CC=C(C=C6)OC(F)(F)F)F	WYVLGGLILXPIQP-ROTAYESASA-N	No	4.9	688.235	0
18402769	pyridine quinoline			C14H12N2	C1=CC=NC=C1.C1=CC=C2C(=C1)C=CC=N2	UMHSKYSHOIGDPE-UHFFFAOYSA-N	Yes	NA	208.1	0
566473	Hexafluoroisopropyl trifluoroacetate			C5HF9O2	C(C(F)(F)F)(C(F)(F)F)OC(=O)C(F)(F)F	QFOKVELJLZLFMA-UHFFFAOYSA-N	No	3.5	263.983	0
64948	Phenamidine			C14H14N4O	C1=CC(=CC=C1C(=N)N)OC2=CC=C(C=C2)C(=N)N	DMABBVCVVXMJDH-UHFFFAOYSA-N	No	1.4	254.117	0
72456	Amicarbalide diisethionate			C17H22N6O5S	C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=N)N)C(=N)N.C(CS(=O)(=O)O)O	ULIMEAUEIJDDSD-UHFFFAOYSA-N	Yes	NA	422.137	0
11974	Dibrompropamidine	D07204		C17H18Br2N4O2	C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br	GMJFVGRUYJHMCO-UHFFFAOYSA-N	No	3.2	469.978	0
12210273	Ethanamine, N,N-diethyl-, monohydrate			C6H17NO	CCN(CC)CC.O	JEUXZUSUYIHGNL-UHFFFAOYSA-N	Yes	NA	119.131	0
5467732	Mofarotene			C29H39NO2	CC(=CC1=CC=C(C=C1)OCCN2CCOCC2)C3=CC4=C(C=C3)C(CCC4(C)C)(C)C	OUQPTBCOEKUHBH-LSDHQDQOSA-N	No	7.6	433.298	0
6913104	Iralukast			C38H37F3O8S	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC=CC=CC(C(C2=CC(=CC=C2)C(F)(F)F)O)SC3=CC4=C(C=C3)C(=O)C=C(O4)C(=O)O	IXJCHVMUTFCRBH-SDUHDBOFSA-N	No	8.6	710.216	0
6438165	Deramciclane fumarate			C24H35NO5	CC1(C2CCC1(C(C2)(C3=CC=CC=C3)OCCN(C)C)C)C.C(=CC(=O)O)C(=O)O	RFQWRWCCNQNACG-HJYQBBATSA-N	Yes	NA	417.252	0
135494323	SCHEMBL9172328			C18H14N4O2S	COC1=C(C=CC(=C1)C2=C3N=CNC(=O)N3N=C2)SC4=CC=CC=C4	WHEYZAHKPWXREG-UHFFFAOYSA-N	No	3.4	350.084	0
178030	Alvameline			C9H15N5	CCN1N=C(N=N1)C2=CCCN(C2)C	RNMOMKCRCIRYCZ-UHFFFAOYSA-N	No	0.7	193.133	0
127884	CHEMBL315203			C12H12N2O4	C1=CC=C(C=C1)C2=C(C(=O)NO2)CC(C(=O)O)N	JCXLPVAAGYNKBT-SECBINFHSA-N	No	-2	248.08	0
14767	Natural beryl			Al2Be3O18Si6	[Be+2].[Be+2].[Be+2].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[Al+3].[Al+3]	NJJFVOQXYCEZLO-UHFFFAOYSA-N	Yes	NA	536.77	0
9802759	UR-7247			C24H26N6O2	CCCN1C(=C(C(=N1)C(C)C)C(=O)O)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4	FOVKKLYIXHRZPA-UHFFFAOYSA-N	No	4.5	430.212	0
67101	16alpha-Fluoroestradiol			C18H23FO2	CC12CCC3C(C1CC(C2O)F)CCC4=C3C=CC(=C4)O	KDLLNMRYZGUVMA-ZMSHIADSSA-N	No	3.5	290.168	0
54369779	N-5-carboxypentyl-6-chloro-2-benzoxazolone			C13H14ClNO4	C1=CC2=C(C=C1Cl)OC(=O)N2CCCCCC(=O)O	USIPVAAWCZKPBZ-UHFFFAOYSA-N	No	2.7	283.061	0
74675	1887-02-1			C6H2Na2O6	C1(=C(C(=O)C(=C(C1=O)O)[O-])[O-])O.[Na+].[Na+]	SOSMJTGSYNGZAV-UHFFFAOYSA-L	Yes	NA	215.965	0
101142621	Galanin-A			C82H116N20O19	CC(C)CC(C(=NC(CC(C)C)C(=NCC(=O)N1CCCC1C(=NC(CC2=CN=CN2)C(=NC(C)CO)O)O)O)O)N=C(C(CC3=CC=C(C=C3)O)N=C(C(CC4=CNC5=CC=CC=C54)N=C(C(C)N=C(C(C(C)O)N=C(C(CC(=N)O)N=C(C(CC(C)C)N=C(C(C(C)O)N=C(C(CC6=CNC7=CC=CC=C76)N=C(CN)O)O)O)O)O)O)O)O)O	GSPKUSFDVNYYSQ-BFZNOUMSSA-N	No	8	1684.873	0
161350	Cobalt mesoporphyrin			C34H36CoN4O4	[H+].[H+].CCC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)CC)[N-]4)C)CCC(=O)[O-])CCC(=O)[O-])C)C.[Co+2]	GAOAFKCXYKOYCK-UHFFFAOYSA-L	Yes	NA	623.207	0
12300	4-Chlorobutanoic acid			C4H7ClO2	C(CC(=O)O)CCl	IPLKGJHGWCVSOG-UHFFFAOYSA-N	No	0.6	122.013	0
11155650	perfluorodichlorooctane			C8Cl2F16	C(C(C(C(C(F)(Cl)Cl)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	BOEIBTHDYSPVLT-UHFFFAOYSA-N	No	7	469.912	0
41551	2,3',4-TRICHLOROBIPHENYL			C12H7Cl3	C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2)Cl)Cl	XBBZAULFUPBZSP-UHFFFAOYSA-N	No	5.6	255.961	0
9845273	Mequinol and tretinoin			C27H36O4	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C.COC1=CC=C(C=C1)O	VXWIYJTXZWNXJP-ABAXVIISSA-N	Yes	NA	424.261	0
9865941	FMPA			C24H33FO4	CC1CC2C3CCC(C3(CCC2(C4(C1=CC(=O)CC4)C)F)C)(C(=O)C)OC(=O)C	OITYTGLRWMEVSQ-XDBMOVBSSA-N	No	3.4	404.236	0
78739	Methacrylylcholine			C9H18NO2+	CC(=C)C(=O)OCC[N+](C)(C)C	USFMMZYROHDWPJ-UHFFFAOYSA-N	No	1.2	172.134	1
4682391	Anti-inflammatory peptide 1			C45H82N12O14S2	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N	XVZUZGWPOCVGGZ-UHFFFAOYSA-N	No	-7.3	1078.551	0
129821848	6-chloro-2',3'-dideoxyguanosine			C10H14ClN5O3	C1CC(OC1CO)N2C=NC3=C2NC(=NC3(O)Cl)N	JEZBOWZXUFLSEV-HIJFXMFQSA-N	No	-1.6	287.079	0
71895	Ftaxilide			C16H15NO3	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=CC=C2C(=O)O	LLECMGGNFBKPRH-UHFFFAOYSA-N	No	3	269.105	0
6433944	CIS-2-PENTENENITRILE			C5H7N	CCC=CC#N	ISBHMJZRKAFTGE-ARJAWSKDSA-N	No	1.2	81.058	0
70198	2-Chloroacrylonitrile			C3H2ClN	C=C(C#N)Cl	OYUNTGBISCIYPW-UHFFFAOYSA-N	No	1.4	86.988	0
574072	Trimethylboroxine			C3H9B3O3	B1(OB(OB(O1)C)C)C	GBBSAMQTQCPOBF-UHFFFAOYSA-N	No	NA	126.083	0
11345	1,2-DIISOPROPYLBENZENE			C12H18	CC(C)C1=CC=CC=C1C(C)C	OKIRBHVFJGXOIS-UHFFFAOYSA-N	No	4.2	162.141	0
67069036	2-biphenylyl morpholine			C16H17NO	C1COC(CN1)C2=CC=CC=C2C3=CC=CC=C3	POUOAWKEZBUWIQ-UHFFFAOYSA-N	No	2.7	239.131	0
21618712	sufonylurea			CH3N2O3S-	C(=O)(N)NS(=O)[O-]	VYYXFWWMQOQXIH-UHFFFAOYSA-M	No	-1.5	122.986	-1
9883705	NS1652			C15H11F3N2O3	C1=CC=C(C(=C1)C(=O)O)NC(=O)NC2=CC=CC(=C2)C(F)(F)F	CTNQAPPDQTYTHM-UHFFFAOYSA-N	No	4.2	324.072	0
5892	nadide			C21H27N7O14P2	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	BAWFJGJZGIEFAR-NNYOXOHSSA-N	No	-6	663.109	0
5885	triphosphopyridine nucleotide			C21H28N7O17P3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	XJLXINKUBYWONI-NNYOXOHSSA-N	No	-7.1	743.075	0
6350	Formaldoxime			CH3NO	C=NO	SQDFHQJTAWCFIB-UHFFFAOYSA-N	No	1.5	45.021	0
105068	Pyridinoline		HMDB0000851	C18H28N4O8	C1=C(C(=C(C=[N+]1CC(CCC(C(=O)[O-])N)O)O)CC(C(=O)O)N)CCC(C(=O)O)N	LCYXYLLJXMAEMT-SAXRGWBVSA-N	No	-8.6	428.191	0
119593	Pentosidine		HMDB0003933	C17H26N6O4	C1=CN(C2=NC(=NC2=C1)NCCCC(C(=O)O)N)CCCCC(C(=O)O)N	AYEKKSTZQYEZPU-RYUDHWBXSA-N	No	-4.7	378.202	0
10306403	C-telopeptide			C34H56N14O13	CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)N	LOJFGJZQOKTUBR-XAQOOIOESA-N	No	-10.9	868.415	0
16204749	Ristocetina			C95H110N8O44	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)O)C)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C(=O)N6)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)OC)N)O	VUOPFFVAZTUEGW-FBMDODLCSA-N	No	-6.5	2067.665	0
24785025	Tetrazolium			CH3N4+	C1=[NH+]NN=N1	KJUGUADJHNHALS-UHFFFAOYSA-O	No	0.2	71.036	1
66672718	tetrazolium bromide			CH3BrN4	C1=[NH+]NN=N1.[Br-]	QGZCUOLOTMJILH-UHFFFAOYSA-N	Yes	NA	149.954	0
33557	sodium azide			N3Na	[N-]=[N+]=[N-].[Na+]	PXIPVTKHYLBLMZ-UHFFFAOYSA-N	Yes	NA	64.999	0
33558	azide	C19935		N3-	[N-]=[N+]=[N-]	IVRMZWNICZWHMI-UHFFFAOYSA-N	No	1.5	42.009	-1
18386	Sudan II	C19526		C18H16N2O	CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)C	JBTHDAVBDKKSRW-UHFFFAOYSA-N	No	5.3	276.126	0
91599	Aluminum citrate			C6H5AlO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Al+3]	ZUGAOYSWHHGDJY-UHFFFAOYSA-K	Yes	NA	215.985	0
961	hydroxide	C01328	HMDB0001039	HO-	[OH-]	XLYOFNOQVPJJNP-UHFFFAOYSA-M	No	-0.6	17.003	-1
123164	Carbene			CH2	[CH2]	HZVOZRGWRWCICA-UHFFFAOYSA-N	No	0.6	14.016	0
6099	methylene blue	C00220		C16H18ClN3S	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]	CXKWCBBOMKCUKX-UHFFFAOYSA-M	Yes	NA	319.091	0
86573619	SCHIFF BASE			C19H24N6O3	CCC1=C(C=C(C(=C1)N)C=NNC(=O)NN=CC2=CC(=C(C=C2N)CC)O)O	MUUKLJYMJUVYPA-HHAMRVRLSA-N	No	2.2	384.191	0
116470	IN 260			C21H26Br2N2	C[N+]1(CCCC1)CCC[N+]2=CC3=CC=CC=C3C4=CC=CC=C42.[Br-].[Br-]	HLYLNSOPZYUUNO-UHFFFAOYSA-L	Yes	NA	466.044	0
80154	IN 225			C11H20Br2N2	C[N+](C)(C)CCC[N+]1=CC=CC=C1.[Br-].[Br-]	RKIFMRPSYFQBJG-UHFFFAOYSA-L	Yes	NA	339.997	0
3345	fentanyl	D00320	HMDB0014951	C22H28N2O	CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3	PJMPHNIQZUBGLI-UHFFFAOYSA-N	No	4	336.22	0
47319	Atracurium	C07548	HMDB0014870	C53H72N2O12+2	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	YXSLJKQTIDHPOT-UHFFFAOYSA-N	No	7.9	928.509	2
62887	Cisatracurium		HMDB0240286	C53H72N2O12+2	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	YXSLJKQTIDHPOT-LJCJQEJUSA-N	No	7.9	928.509	2
62886	Cisatracurium besylate	D00759		C65H82N2O18S2	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]	XXZSQOVSEBAPGS-DONVQRBFSA-L	Yes	NA	1242.5	0
7057995	CHLORALOSE			C8H11Cl3O6	C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O	OJYGBLRPYBAHRT-IPQSZEQASA-N	No	1	307.962	0
42113	DESFLURANE	"C07519;D00546"	HMDB0015320	C3H2F6O	C(C(F)(F)F)(OC(F)F)F	DPYMFVXJLLWWEU-UHFFFAOYSA-N	No	2.6	168.001	0
5206	sevoflurane	"C07520;D00547"	HMDB0015366	C4H3F7O	C(OC(C(F)(F)F)C(F)(F)F)F	DFEYYRMXOJXZRJ-UHFFFAOYSA-N	No	2.8	200.007	0
2474	bupivacaine	"C07529;D07552"	HMDB0014442	C18H28N2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	LEBVLXFERQHONN-UHFFFAOYSA-N	No	3.4	288.22	0
5462501	Enalaprilat	C11720	HMDB0041886	C18H24N2O5	CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O	LZFZMUMEGBBDTC-QEJZJMRPSA-N	No	-0.7	348.169	0
5280939	Prostaglandin f1alpha	C06475	HMDB0002685	C20H36O5	CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O	DZUXGQBLFALXCR-CDIPTNKSSA-N	No	3.5	356.256	0
5282411	prostacyclin			C20H32O5	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O	KAQKFAOMNZTLHT-OZUDYXHBSA-N	No	2.9	352.225	0
35370	zidovudine	"C07210;D00413"	HMDB0014638	C10H13N5O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]	HBOMLICNUCNMMY-XLPZGREQSA-N	No	0	267.097	0
23957	Technetium			Tc	[Tc]	GKLVYJBZJHMRIY-UHFFFAOYSA-N	No	NA	97.907	0
5807	Isoprenaline hydrochloride	D01390		C11H18ClNO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O.Cl	IROWCYIEJAOFOW-UHFFFAOYSA-N	Yes	NA	247.098	0
19190	indocyanine green			C43H47N2NaO6S2	CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]	MOFVSTNWEDAEEK-UHFFFAOYSA-M	Yes	NA	774.277	0
5311489	Tryptase			C35H47N7O10	CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O	WGWZNYKOUXOZTC-NAGNLMCHSA-N	Yes	NA	725.338	0
1046	pyrazinamide	"C01956;D00144"	HMDB0014483	C5H5N3O	C1=CN=C(C=N1)C(=O)N	IPEHBUMCGVEMRF-UHFFFAOYSA-N	No	-0.6	123.043	0
2333	benzbromarone	D01056	HMDB0041834	C17H12Br2O3	CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br	WHQCHUCQKNIQEC-UHFFFAOYSA-N	No	5.7	423.913	0
3263	estradiol cypionate			C26H36O3	CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	UOACKFBJUYNSLK-UHFFFAOYSA-N	No	7.1	396.266	0
86160	Spiroxamine	C11124		C18H35NO2	CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C	PUYXTUJWRLOUCW-UHFFFAOYSA-N	No	4.2	297.267	0
439530	puromycin	"C01610;D05653"		C22H29N7O5	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O	RXWNCPJZOCPEPQ-NVWDDTSBSA-N	No	0	471.223	0
6020	Puromycin aminonucleoside			C12H18N6O3	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)N)O	RYSMHWILUNYBFW-GRIPGOBMSA-N	No	-0.5	294.144	0
5300	STREPTOZOTOCIN			C8H15N3O7	CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O	ZSJLQEPLLKMAKR-UHFFFAOYSA-N	No	-1.4	265.091	0
4169197	Chromozym-PL			C26H34N6O7S	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]	PEHDMKYTTRTXSH-UHFFFAOYSA-N	No	1.5	574.221	0
441411	Epinephrine HCl	D00996	HMDB0014344	C9H14ClNO3	CNCC(C1=CC(=C(C=C1)O)O)O.Cl	ATADHKWKHYVBTJ-FVGYRXGTSA-N	Yes	NA	219.066	0
439221	Elastins			C27H48N6O6	CCC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC)NC(=O)C(CC(C)C)NC(=O)C	DPUYCSDGMSDKKV-MKBYFEBXSA-N	No	0.1	552.364	0
123159	Phenyl radical			C6H5	C1=CC=[C]C=C1	CIUQDSCDWFSTQR-UHFFFAOYSA-N	No	2.1	77.039	0
2751543	2-[hydroxy(phenyl)methyl]phenol			C13H12O2	C1=CC=C(C=C1)C(C2=CC=CC=C2O)O	XBXPATGJUNPLJA-UHFFFAOYSA-N	No	2.9	200.084	0
104885	Phenylsalioxon			C13H11O4P	C1C2=CC=CC=C2OP(=O)(O1)OC3=CC=CC=C3	BXVSAYBZSGIURM-UHFFFAOYSA-N	No	2.7	262.039	0
5146	salicyl alcohol	"C02323;D05790"	HMDB0059709	C7H8O2	C1=CC=C(C(=C1)CO)O	CQRYARSYNCAZFO-UHFFFAOYSA-N	No	0.7	124.052	0
9395	PARAOXON	"C06606;D10529"	HMDB0013035	C10H14NO6P	CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	WYMSBXTXOHUIGT-UHFFFAOYSA-N	No	2	275.056	0
2520	VERAPAMIL	"C07188;D02356"	HMDB0001850	C27H38N2O4	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	SGTNSNPWRIOYBX-UHFFFAOYSA-N	No	3.8	454.283	0
4873	potassium chloride	D02060		ClK	[Cl-].[K+]	WCUXLLCKKVVCTQ-UHFFFAOYSA-M	Yes	NA	73.933	0
8133	2-Butoxyethanol	C19355	HMDB0031327	C6H14O2	CCCCOCCO	POAOYUHQDCAZBD-UHFFFAOYSA-N	No	0.8	118.099	0
174	ETHYLENE GLYCOL	"C01380;C15588;D03370;D06418;D06419;D06420;D06421;D06422;D06423"	HMDB0037790	C2H6O2	C(CO)O	LYCAIKOWRPUZTN-UHFFFAOYSA-N	No	-1.4	62.037	0
24947	cadmium chloride			CdCl2	Cl[Cd]Cl	YKYOUMDCQGMQQO-UHFFFAOYSA-L	No	NA	183.841	0
68570	17alpha-Estradiol	"C02537;D07121"	HMDB0000429	C18H24O2	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	VOXZDWNPVJITMN-SFFUCWETSA-N	No	4	272.178	0
118701409	Chebulagic acid			C41H30O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	HGJXAVROWQLCTP-JAFBINOWSA-N	No	0.4	954.097	0
104772	Ici 164384	C14758		C34H55NO3	CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=CC(=C2)O)C3C1C4CCC(C4(CC3)C)O	BVVFOLSZMQVDKV-KXQIQQEYSA-N	No	9.1	525.418	0
66601354	cyclohexyladenosine			C16H23N5O4	C1CCC(CC1)C2(C(C(C(O2)CO)O)O)N3C=NC4=C3N=CN=C4N	CHMUHOFITZIING-XNIJJKJLSA-N	No	0.3	349.175	0
6019	PYRIDOXINE HYDROCHLORIDE	D02179		C8H12ClNO3	CC1=NC=C(C(=C1O)CO)CO.Cl	ZUFQODAHGAHPFQ-UHFFFAOYSA-N	Yes	NA	205.051	0
11378364	vitamin B-12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-WZHZPDAFSA-L	Yes	NA	1354.567	0
643993	3'-Sialyl Lewis A		HMDB0006579	C31H52N2O23	CC1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)NC(=O)C)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O	INZOTETZQBPBCE-NYLDSJSYSA-N	No	-8.6	820.296	0
108101	Bpc 15			C62H98N16O22	CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCC(=O)O)NC(=O)CN	HEEWEZGQMLZMFE-DGQLYNSISA-N	No	-9	1418.704	0
23480	Terodiline		HMDB0240275	C20H27N	CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C	UISARWKNNNHPGI-UHFFFAOYSA-N	No	5	281.214	0
23479	TERODILINE HYDROCHLORIDE	D01873		C20H28ClN	CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C.Cl	RNGHAJVBYQPLAZ-UHFFFAOYSA-N	Yes	NA	317.191	0
2966	Debrisoquine	C13650	HMDB0006543	C10H13N3	C1CN(CC2=CC=CC=C21)C(=N)N	JWPGJSVJDAJRLW-UHFFFAOYSA-N	No	0.8	175.111	0
64727	Lovastatin acid	C21130		C24H38O6	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C	QLJODMDSTUBWDW-BXMDZJJMSA-N	No	3.5	422.267	0
54454	simvastatin	D00434	HMDB0005007	C25H38O5	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C	RYMZZMVNJRMUDD-HGQWONQESA-N	No	4.7	418.272	0
15983953	3-Hydroxy-3-methylglutaryl Coenzyme A			C27H42N7O19P3S-4	CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CCO)O)O	JFMNRCSZAUKVCF-DTPRBWARSA-J	No	-6.8	893.147	-4
23663956	DIVALPROEX SODIUM	D00304		C16H31NaO4	CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+]	MSRILKIQRXUYCT-UHFFFAOYSA-M	Yes	NA	310.212	0
4543	nortriptyline	"C07274;D08288"	HMDB0014680	C19H21N	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	No	4.5	263.167	0
11065	Amitriptyline hydrochloride	D00809		C20H24ClN	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	KFYRPLNVJVHZGT-UHFFFAOYSA-N	Yes	NA	313.16	0
4748	perphenazine	"C07427;D00503"	HMDB0014988	C21H26ClN3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	RGCVKNLCSQQDEP-UHFFFAOYSA-N	No	4.2	403.149	0
62970	Dehydrofelodipine		HMDB0061029	C18H17Cl2NO4	CCOC(=O)C1=C(N=C(C(=C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	REQRUBNOOIAHMG-UHFFFAOYSA-N	No	4.6	381.053	0
4192	midazolam	"C07524;D00550"	HMDB0014821	C18H13ClFN3	CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F	DDLIGBOFAVUZHB-UHFFFAOYSA-N	No	2.5	325.078	0
107917	1'-hydroxymidazolam		HMDB0061089	C18H13ClFN3O	C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO	QHSMEGADRFZVNE-UHFFFAOYSA-N	No	2.7	341.073	0
2733526	tamoxifen	"C07108;D08559"	HMDB0014813	C26H29NO	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	NKANXQFJJICGDU-QPLCGJKRSA-N	No	7.1	371.225	0
4595	ondansetron	"C07325;D00456"	HMDB0005035	C18H19N3O	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C	FELGMEQIXOGIFQ-UHFFFAOYSA-N	No	2.3	293.153	0
135529391	AS16			C30H33N7O4	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)NC(=O)CC4=CC=C(C=C4)OCC5=CC=CC=C5	YJWWRRYUAYGZCB-UHFFFAOYSA-N	No	4	555.259	0
2828191	9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one Hydrate Hydrochloride			C18H22ClN3O2	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C.O.Cl	WRZJOBREMUDSSV-UHFFFAOYSA-N	Yes	NA	347.14	0
3730	iohexol	D01817	HMDB0015449	C19H26I3N3O9	CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I	NTHXOOBQLCIOLC-UHFFFAOYSA-N	No	-3	820.88	0
3724	iodixanol	D01474	HMDB0015379	C35H44I6N6O15	CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I	NBQNWMBBSKPBAY-UHFFFAOYSA-N	No	-3.4	1549.713	0
86287519	Clothianidin	C18508		C6H8ClN5O2S	CNC(=N[N+](=O)[O-])NCC1=CN=C(S1)Cl	PGOOBECODWQEAB-UHFFFAOYSA-N	No	1.3	249.009	0
5282375	etretinate	D00316		C23H30O3	CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C	HQMNCQVAMBCHCO-DJRRULDNSA-N	No	6.8	354.219	0
1090	selenite	C05684		O3Se-2	[O-][Se](=O)[O-]	MCAHWIHFGHIESP-UHFFFAOYSA-L	No	NA	127.901	-2
1982	acephate	C14426		C4H10NO3PS	CC(=O)NP(=O)(OC)SC	YASYVMFAVPKPKE-UHFFFAOYSA-N	No	-0.8	183.012	0
4096	methamidophos	C18667	HMDB0031803	C2H8NO2PS	COP(=O)(N)SC	NNKVPIKMPCQWCG-UHFFFAOYSA-N	No	-0.9	141.001	0
21954	Pyridazine-3,6-diol	C18474		C4H4N2O2	C1=CC(=O)NNC1=O	BGRDGMRNKXEXQD-UHFFFAOYSA-N	No	-0.8	112.027	0
3767	isoniazid	"C07054;D00346"	HMDB0015086	C6H7N3O	C1=CN=CC=C1C(=O)NN	QRXWMOHMRWLFEY-UHFFFAOYSA-N	No	-0.7	137.059	0
37851	THIOCHOLINE			C5H14NS+	C[N+](C)(C)CCS	VFUGTBZQGUVGEX-UHFFFAOYSA-O	No	0.6	120.085	1
3082	dimethoate	C14326		C5H12NO3PS2	CNC(=O)CSP(=S)(OC)OC	MCWXGJITAZMZEV-UHFFFAOYSA-N	No	0.8	229	0
23954	Silver	C06710		Ag	[Ag]	BQCADISMDOOEFD-UHFFFAOYSA-N	No	NA	106.905	0
5280878	leukotriene D4	C05951	HMDB0003080	C25H40N2O6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N	YEESKJGWJFYOOK-IJHYULJSSA-N	No	1.4	496.261	0
5280879	leukotriene E4	C05952	HMDB0002200	C23H37NO5S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N	OTZRAYGBFWZKMX-FRFVZSDQSA-N	No	2.1	439.239	0
8819	1,4-DINITROSOPIPERAZINE		HMDB0041941	C4H8N4O2	C1CN(CCN1N=O)N=O	WNSYEWGYAFFSSQ-UHFFFAOYSA-N	No	-0.8	144.065	0
11554	METHYLAZOXYMETHANOL			C2H6N2O2	C[N+](=NCO)[O-]	BJNBRIBHKLJMAG-UHFFFAOYSA-N	No	-0.8	90.043	0
3496	glyphosate	C01705		C3H8NO5P	C(C(=O)O)NCP(=O)(O)O	XDDAORKBJWWYJS-UHFFFAOYSA-N	No	-4.6	169.014	0
3331	felbamate	"C07501;D00536"	HMDB0015084	C11H14N2O4	C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N	WKGXYQFOCVYPAC-UHFFFAOYSA-N	No	0.6	238.095	0
11643997	57356-49-7			C10H9N3	C1=CC=C(C=C1)NC2=NC=CC=N2	XGXNTJHZPBRBHJ-UHFFFAOYSA-N	No	2.1	171.08	0
135475446	Rifametane			C44H60N4O12	CCN(CC)C(=NN=CC1=C(C2=C3C(=C(C4=C2C(=O)C(O4)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC1=C3O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C	MPNLXDYNHVIMAT-WDJJWENTSA-N	No	5.4	836.421	0
9955704	163958-73-4			C24H32N4O5	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)N	CRCPLBFLOSEABN-BEVDRBHNSA-N	No	1.9	456.237	0
101700650	DZ-2640			C22H29N3O6S	CC1C2C(C(=O)N2C(=C1SC3CC4=NC=CN4C3)C(=O)OCOC(=O)C(C)(C)C)C(C)O	SVIXKYNOOFZUFA-QUEVPRLRSA-N	No	2.2	463.178	0
100935628	DU-6681			C16H19N3O4S	CC1C2C(C(=O)N2C(=C1SC3CC4=NC=CN4C3)C(=O)O)C(C)O	SYFIHQJVKJGGGB-VZSYODPGSA-N	No	0.4	349.11	0
122187	5-Fhdpat			C16H24FNO	CCCN(CCC)C1CCC2=C(C=CC(=C2C1)O)F	FNKBVTBXFLSTPB-LBPRGKRZSA-N	No	4.2	265.184	0
46851170	Acein-1			C44H66N10O12	CCC(C)C(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)N	VSNQHTMELQVEOS-LHGQKOGQSA-N	No	-1.1	926.486	0
9799648	256532-03-3			C17H13BrN2O3	COC1=C(C=C2C(=C1)C(=NC=N2)C(=O)C3=CC(=CC=C3)Br)OC	VWYAGHXULKUVQY-UHFFFAOYSA-N	No	3.9	372.011	0
61859	Hexachloroplatinic acid			Cl6H2Pt	[H+].[H+].Cl[Pt-2](Cl)(Cl)(Cl)(Cl)Cl	GBFHNZZOZWQQPA-UHFFFAOYSA-J	Yes	NA	408.791	0
11957484	BTCP hydrochloride			C19H26ClNS	C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4.Cl	XBOZTWUGBRZVBP-UHFFFAOYSA-N	Yes	NA	335.147	0
2063	Tyrphostin A1			C11H8N2O	COC1=CC=C(C=C1)C=C(C#N)C#N	UOHFCPXBKJPCAD-UHFFFAOYSA-N	No	2	184.064	0
6440724	13,14-Dihydroxyretinol			C20H32O3	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(C)(C(CO)O)O)C	IPJVXOBBCWHWMP-PMNJYZISSA-N	No	3.3	320.235	0
102228	Diphenyliodonium iodide			C12H10I2	C1=CC=C(C=C1)[I+]C2=CC=CC=C2.[I-]	WQIRVUAXANLUPO-UHFFFAOYSA-M	Yes	NA	407.887	0
10593052	CHEMBL3415123			C21H27N3O	CC12CCC(=O)C=C1CCC3C2CCC4(C3CC=C4N5C=NC=N5)C	OPPZNEHAUJDDQH-OEUJLIAZSA-N	No	3.8	337.215	0
10759395	CHEMBL3415125			C21H27N3O	CC12CCC(=O)C=C1CCC3C2CCC4(C3CC=C4N5C=CN=N5)C	YIWNIULQOQYDHI-OEUJLIAZSA-N	No	3.4	337.215	0
133081	Avitriptan			C22H30N6O3S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC	WRZVGHXUPBWIOO-UHFFFAOYSA-N	No	1.8	458.21	0
135431427	7-[3-Chloro-2-hydroxypropyl]guanine			C8H10ClN5O2	C1=NC2=C(N1CC(CCl)O)C(=O)NC(=N2)N	PIDAKZXLZJQELO-UHFFFAOYSA-N	No	-1.2	243.052	0
198763	Mkt 077			C21H22ClN3OS2	CCN1C(=CC2=CC=CC=[N+]2CC)SC(=C3N(C4=CC=CC=C4S3)C)C1=O.[Cl-]	VSKYOTRJSLYFHX-UHFFFAOYSA-M	Yes	NA	431.089	0
3057367	4-(alpha-Ethylbenzyl)morpholine hydrochloride			C13H20ClNO	CCC(C1=CC=CC=C1)N2CCOCC2.Cl	MJFXXFQFCJICMM-UHFFFAOYSA-N	Yes	NA	241.123	0
16130283	Zintevir			C170H210N70O103P16S2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)S)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O	FTRWNHBXCNPGCA-UHFFFAOYSA-N	No	-34.2	5439.862	0
9958386	Gly-Pro-Arg-Pro-Pro			C23H38N8O6	C1CC(N(C1)C(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)O	RJJFKAWJIVDUAW-QAETUUGQSA-N	No	-4.7	522.291	0
13597600	2(5H)-Furanone, 3-methoxy-			C5H6O3	COC1=CCOC1=O	LAPHJRDBCSBIPY-UHFFFAOYSA-N	No	0.4	114.032	0
643477	4-Methoxy-2(5H)-furanone			C5H6O3	COC1=CC(=O)OC1	VOYDEHILKLSVNN-UHFFFAOYSA-N	No	-0.1	114.032	0
78607	4-Piperidinopiperidine			C10H20N2	C1CCN(CC1)C2CCNCC2	QDVBKXJMLILLLB-UHFFFAOYSA-N	No	1.2	168.163	0
2739200	1-(4-chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid			C12H12ClNO3	C1C(CN(C1=O)CC2=CC=C(C=C2)Cl)C(=O)O	TUZRKETZXNMRCF-UHFFFAOYSA-N	No	1.1	253.051	0
16130887	NP-2			C161H282N62O36S6	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N	AEUKDPKXTPNBNY-XEYRWQBLSA-N	No	-8.5	3853.05	0
61844	Methylsilanetriol			CH6O3Si	C[Si](O)(O)O	ZJBHFQKJEBGFNL-UHFFFAOYSA-N	No	NA	94.009	0
574980	dicyclopentadienyl			C10H10	C1=CC(C=C1)C2C=CC=C2	IZSHZLKNFQAAKX-UHFFFAOYSA-N	No	3.1	130.078	0
101115478	NR58-3.14.3			C60H94N16O16S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCC(=O)N)N)C(=O)O)CC(C)C)CC(=O)O)CCCCN)CCC(=O)N)CCCCN)CC3=CNC4=CC=CC=C43	FBAWIVCCEBIKFB-QOQTVHDZSA-N	No	-7.1	1358.648	0
5702295	Benzamil hydrochloride			C13H15Cl2N7O	C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N.Cl	ZNWMRWWNJBXNKJ-UHFFFAOYSA-N	Yes	NA	355.072	0
72196617	SCHEMBL14656650			C29H32F2O3	CC(=O)C1=CC=C(C=C1)C2CC3(C(CCC3(C(C=C)(F)F)O)C4C2=C5CCC(=O)C=C5CC4)C	LFDLFNVZPHCICA-WKWWZUSTSA-N	No	4	466.232	0
11563635	Valategrast hydrochloride	D10028		C30H33Cl4N3O4	CCN(CC)CCOC(=O)C(CC1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2Cl)Cl)NC(=O)C3=C(C=CC=C3Cl)C.Cl	CNNHYZRRGXZIIA-UQIIZPHYSA-N	Yes	NA	641.12	0
198695	Fasoracetam	C13311		C10H16N2O2	C1CCN(CC1)C(=O)C2CCC(=O)N2	GOWRRBABHQUJMX-MRVPVSSYSA-N	No	0	196.121	0
83695	1-(2-Hydroxyethyl)-1-nitrosourea			C3H7N3O3	C(CO)N(C(=O)N)N=O	IVEXWRHLJIZLHF-UHFFFAOYSA-N	No	-0.7	133.049	0
152548	64521-10-4			C13H21N3O2	CCN(CC)CCN(C(=O)C1=CC=C(C=C1)N)O	XDTRWXDDVBXSHC-UHFFFAOYSA-N	No	1	251.163	0
6505360	CI-1017			C18H20N2O6	COC1=CC=CC(=C1)C#CCON=C2CN3CCC2C3.C(=O)(C(=O)O)O	FSSMLDVGDZVSES-XYJRJTJESA-N	Yes	NA	360.132	0
53866946	methoxyprogesterone			C22H32O3	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CC(C34C)OC)C	HAKRSIFCTAKBRD-TYFJVFSVSA-N	No	3.4	344.235	0
129635527	methoxyprogesterone acetate			C24H34O5	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CC(C34C)(OC)OC(=O)C)C	DNRWNIAPVZSYDK-GAQVJCLYSA-N	No	3.2	402.241	0
9836150	2-Methyl-5-hydroxytryptamine maleate			C15H18N2O5	CC1=C(C2=C(N1)C=CC(=C2)O)CCN.C(=CC(=O)O)C(=O)O	KFEAUMZKRNJEDU-BTJKTKAUSA-N	Yes	NA	306.122	0
23661960	POTASSIUM BENZOATE	D05576		C7H5KO2	C1=CC=C(C=C1)C(=O)[O-].[K+]	XAEFZNCEHLXOMS-UHFFFAOYSA-M	Yes	NA	159.993	0
177936	Agelastatin A			C12H13BrN4O3	CN1C(=O)NC2C1(CC3C2NC(=O)C4=CC=C(N34)Br)O	MPASKXAEPUAMBS-WJOUQXRDSA-N	No	-0.3	340.017	0
656631	Eletriptan hydrobromide	D01973		C22H27BrN2O2S	CN1CCCC1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4.Br	UTINOWOSWSPFLJ-FSRHSHDFSA-N	Yes	NA	462.098	0
11425923	Dihydrotanshinone I			C18H14O3	CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CC=C4C	HARGZZNYNSYSGJ-JTQLQIEISA-N	No	3.2	278.094	0
68634	Oxiperomide	D02676		C20H23N3O2	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCOC4=CC=CC=C4	NVDBBGBUTKLRSN-UHFFFAOYSA-N	No	3.6	337.179	0
18218193	CYS-ASP		HMDB0028771	C7H12N2O5S	C(C(C(=O)O)NC(=O)C(CS)N)C(=O)O	TULNGKSILXCZQT-UHFFFAOYSA-N	No	-4.2	236.047	0
87962628	l-arginine l-isoleucine			C12H27N5O4	CCC(C)C(C(=O)O)N.C(CC(C(=O)O)N)CN=C(N)N	UIWFNAGAOVYCNU-UGGHXZFDSA-N	Yes	NA	305.206	0
132190533	UNII-9C48F08TP2			C21H31NO2	CC12CCC(CC1CCC3C2CCC4(C3CCC4=NO)C)(C#C)O	FFIBGVYTWNPLPN-BZLGYYABSA-N	No	3.9	329.235	0
44608049	Streptochlorin			C11H7ClN2O	C1=CC=C2C(=C1)C(=CN2)C3=C(N=CO3)Cl	BKYJGKRXUHPPLR-UHFFFAOYSA-N	No	3.1	218.025	0
19994365	4-chlorooxazole			C3H2ClNO	C1=C(N=CO1)Cl	AIMLUMURKMKXLV-UHFFFAOYSA-N	No	1.3	102.982	0
126573394	UNII-X150A3JK8R			C26H42N2O6	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)N4CC(C4)CCN5CCOCC5)OC)C	QJWJPMLDQYEPPW-AUKZVGPFSA-N	No	2.3	478.304	0
71308270	153967-04-5			C24H15NO4	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)N)OC5=C3C=CC6=C5C=CC(=C6)O	DYPYMMHZGRPOCK-UHFFFAOYSA-N	No	4.3	381.1	0
86567195	Fenebrutinib			C37H44N8O4	CC1CN(CCN1C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)C4=C(C(=NC=C4)N5CCN6C7=C(CC(C7)(C)C)C=C6C5=O)CO)C8COC8	WNEODWDFDXWOLU-QHCPKHFHSA-N	No	2.3	664.349	0
118253852	AZD7986			C23H24N4O4	CN1C2=C(C=CC(=C2)C3=CC=C(C=C3)CC(C#N)NC(=O)C4CNCCCO4)OC1=O	AEXFXNFMSAAELR-RXVVDRJESA-N	No	2	420.18	0
129696231	valine acetate			C7H13NO4	CC(C)C(C(=O)OOC(=O)C)N	WIYHWDLCSJUDBJ-UHFFFAOYSA-N	No	0.7	175.084	0
89040	Acetofenate			C10H7Cl5O2	CC(=O)OC(C1=CC(=C(C=C1)Cl)Cl)C(Cl)(Cl)Cl	FSGNOVKGEXRRHD-UHFFFAOYSA-N	No	4.8	335.886	0
60839430	phenyl isopentylglycin			C13H19NO2	CC(C)CCN(CC(=O)O)C1=CC=CC=C1	CAEAHDPLHVFALV-UHFFFAOYSA-N	No	3.3	221.142	0
22179361	piperazinoazepine			C10H15N3	C1CN(CCN1)C2=CC=CC=CN2	HTCVSFZWADPKPB-UHFFFAOYSA-N	No	1.4	177.127	0
81829	1H-Indazol-3-ol			C7H6N2O	C1=CC=C2C(=C1)C(=O)NN2	SWEICGMKXPNXNU-UHFFFAOYSA-N	No	1.2	134.048	0
24728218	6-Fluoro-1H-indazol-3(2H)-one			C7H5FN2O	C1=CC2=C(C=C1F)NNC2=O	KBPHAHZMJXVUPU-UHFFFAOYSA-N	No	1.3	152.039	0
56967381	10-Hydroxyevodiamine			C19H17N3O2	CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=C(N3)C=CC(=C5)O	XYSMNZWLVJYABK-UHFFFAOYSA-N	No	2.7	319.132	0
132427409	2-(5-mercapto-1,3,4-oxadiazol-2-yl)-N-propylbenzenesulphonamide			C11H13N3O3S2	CCCNS(=O)(=O)C1=CC=CC=C1C2=NNC(=S)O2	RIBNZQXLTVIUFV-UHFFFAOYSA-N	No	1.9	299.04	0
10440186	ligupurpuroside A			C35H46O19	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O	ASXIPLGNTUAGMU-YAHWZRCKSA-N	No	-1.6	770.263	0
126480615	ZB716			C32H48BF5O4S	B(C1=CC2=C(C=C1)C3CCC4(C(C3C(C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)CCC4O)C)(O)O	FIAYIYKWRBIBQG-GDWZZRAASA-N	No	NA	634.329	0
10483360	AMG-009			C26H26Cl2N2O7S	CCCCNC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)CC(=O)O)OC)NS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl	DKSKRBVXRDGYAS-UHFFFAOYSA-N	No	5.2	580.084	0
16061139	Resolvin D5		HMDB0004038	C22H32O4	CCC=CCC(C=CC=CCC=CC=CC(C=CCCCC(=O)O)O)O	JBRPFYYLEQERPG-XTIXYJHRSA-N	No	4	360.23	0
135487652	Pigment red 57			C18H12N2Na2O6S	CC1=CC(=C(C=C1)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	VPWFPZBFBFHIIL-UHFFFAOYSA-L	Yes	NA	430.021	0
135423095	D&C Red No. 7			C18H12CaN2O6S	CC1=CC(=C(C=C1)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)[O-])S(=O)(=O)[O-].[Ca+2]	PZTQVMXMKVTIRC-UHFFFAOYSA-L	Yes	NA	424.004	0
5363092	21061-10-9			C21H36O2	CCCCCC=CCC=CCC=CCCCCCCC(=O)OC	QHATYOWJCAQINT-JPFHKJGASA-N	No	7.3	320.272	0
53659000	24558-63-2			C11H13NO5	C1=CC(=CC=C1CC(C(=O)O)N)OCC(=O)O	ARXFMTURSPNMGH-VIFPVBQESA-N	No	-1.5	239.079	0
1158635	Eggmanone			C20H20N2O2S3	CC(=C)CN1C(=O)C2=C(N=C1SCC(=O)C3=CC=CS3)SC4=C2CCCC4	XAKJIQPEGSCYIP-UHFFFAOYSA-N	No	5.8	416.069	0
20044028	hexyl sulfenamide			C6H15NS	CCCCCCSN	VMCCEECNMRXCNF-UHFFFAOYSA-N	No	2.1	133.093	0
138510	2-Nitrobenzenesulfonamide			C6H6N2O4S	C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)N	GNDKYAWHEKZHPJ-UHFFFAOYSA-N	No	0.3	202.005	0
9973861	Holaphylline			C22H35NO	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C	OWRKWFAIPXJPJE-BIBIXIOVSA-N	No	4.5	329.272	0
2752054	1135-15-5		HMDB0131138	C10H12O4	COC1=C(C=C(C=C1)CCC(=O)O)O	ZVIJTQFTLXXGJA-UHFFFAOYSA-N	No	0.7	196.074	0
22045783	dioxaborine			C3H3BO2	B1=CC=COO1	IRDWNJAVINUANK-UHFFFAOYSA-N	No	NA	82.023	0
91655	Chlorethoxyfos	C18677		C6H11Cl4O3PS	CCOP(=S)(OCC)OC(C(Cl)(Cl)Cl)Cl	XFDJMIHUAHSGKG-UHFFFAOYSA-N	No	4.6	335.889	0
22020247	acetone ammonia			C3H9NO	CC(=O)C.N	OSOHBQZPFDDOMK-UHFFFAOYSA-N	Yes	NA	75.068	0
161658	(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal		HMDB0062473	C6H12O6	C(C(C(C(C(C=O)O)O)O)O)O	GZCGUPFRVQAUEE-KVTDHHQDSA-N	No	-2.9	180.063	0
132472325	resolvin D5n-3 DPA			C22H34O4	CCC=CCC(C=CC=CCC=CC=CC(CCCCCC(=O)O)O)O	JUBMLVBCKBUAQW-RULBWSPQSA-N	No	4.3	362.246	0
86298703	Carbavance			C29H41BN4O10S2	B1(C(CCC(O1)CC(=O)O)NC(=O)CC2=CC=CS2)O.CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O	SDJYWZHQLNEXKV-SSHSFQATSA-N	Yes	NA	680.236	0
5130673	1H-pyrazole-4-carbaldehyde			C4H4N2O	C1=C(C=NN1)C=O	LRGBDJBDJXZTTD-UHFFFAOYSA-N	No	-0.9	96.032	0
81219	1,3-Bis(diphenylphosphino)propane			C27H26P2	C1=CC=C(C=C1)P(CCCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	LVEYOSJUKRVCCF-UHFFFAOYSA-N	No	6.2	412.151	0
118036971	FGF401			C25H30N8O4	CN1CCN(C(=O)C1)CC2=C(N=C3C(=C2)CCCN3C(=O)NC4=NC=C(C(=C4)NCCOC)C#N)C=O	BHKDKKZMPODMIQ-UHFFFAOYSA-N	No	0.6	506.239	0
193679	Isobavachin			C20H20O4	CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C	KYFBXCHUXFKMGQ-IBGZPJMESA-N	No	4.1	324.136	0
5316097	Corylin			C20H16O4	CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)C	PWAACAMQKVIVPZ-UHFFFAOYSA-N	No	3.7	320.105	0
100241	40908-37-0			C11H22N2O	CC(=O)NC1CC(NC(C1)(C)C)(C)C	HVXYQAREJSKQNE-UHFFFAOYSA-N	No	0.9	198.173	0
82858	Tungsten phosphide			PW	P#[W]	UYDPQDSKEDUNKV-UHFFFAOYSA-N	No	NA	214.925	0
58029842	Presatovir			C24H30ClN7O3S	CC1=CN2C(=CC(=N2)C3CCCCN3C(=O)C4=C(C=CC(=C4)Cl)NS(=O)(=O)C)N=C1N5CCC(C5)N	GOFXWTVKPWJNGD-UWJYYQICSA-N	No	2.4	531.182	0
66553195	Oliceridine			C22H30N2O2S	COC1=C(SC=C1)CNCCC2(CCOC3(C2)CCCC3)C4=CC=CC=N4	DMNOVGJWPASQDL-OAQYLSRUSA-N	No	3.5	386.203	0
107774684	N-acetyl-S-(3-hydroxypropyl-1-methyl)-l-cysteine			C9H17NO4S	CC(=O)NC(CSCCCCO)C(=O)O	LHRFRIVIYPFULZ-QMMMGPOBSA-N	No	-0.2	235.088	0
46241486	UNII-65ZW6NF97U			C37H50N10O20	C1=CN(C(=N1)CN(CCCCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)CC2=NC=CN2CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O	FIHVIDKDARACGD-VABKMULXSA-N	No	-6.6	954.32	0
919205	Rhododendrol			C10H14O2	CC(CCC1=CC=C(C=C1)O)O	SFUCGABQOMYVJW-MRVPVSSYSA-N	No	1.9	166.099	0
97790	4-(3-Hydroxybutyl)phenol	C17690		C10H14O2	CC(CCC1=CC=C(C=C1)O)O	SFUCGABQOMYVJW-UHFFFAOYSA-N	No	1.9	166.099	0
9920984	L-Asn-L-Pro			C9H15N3O4	C1CC(N(C1)C(=O)C(CC(=O)N)N)C(=O)O	GADKFYNESXNRLC-WDSKDSINSA-N	No	-4.2	229.106	0
25184541	MRX-I			C18H15F3N4O4	C1CN(C=CC1=O)C2=C(C=C(C(=C2F)F)N3CC(OC3=O)CNC4=NOC=C4)F	SULYVXZZUMRQAX-NSHDSACASA-N	No	2	408.105	0
23670839	1445-19-8			C16H12NNaO3S	C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)[O-].[Na+]	VUSNMYYVKMGHEH-UHFFFAOYSA-M	Yes	NA	321.044	0
54759440	Benzavir-2			C21H13F3N2O4	C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=CC(=C(C=C2NC(=O)C3=CC=CC=C3F)F)F	RJCROQUNXSVMRW-UHFFFAOYSA-N	No	4.5	414.083	0
129847306	3-carboxybenzoboroxole			C8H5BO3	B1=C2C=CC=CC2=C(O1)C(=O)O	VIMJJOHZSPCRLD-UHFFFAOYSA-N	No	NA	160.033	0
471721	3,5,6,7-Tetramethoxyflavone			C19H18O6	COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)OC)OC	YOZUDFLREPPXIO-UHFFFAOYSA-N	No	3.3	342.11	0
132276669	4-dimethyl aminopyridinium propylthioacetate			C12H18N2O2S	CCCSC(C(=O)[O-])[N+]1=CC=C(C=C1)N(C)C	PAVBJTMOHIRVGO-UHFFFAOYSA-N	No	3.1	254.109	0
413556	Pyridinium, 1-amino-			C5H7N2+	C1=CC=[N+](C=C1)N	PFZCOWLKXHIVII-UHFFFAOYSA-N	No	-0.3	95.061	1
11007884	2-Amino-3,4-dimethylpyridine			C7H10N2	CC1=C(C(=NC=C1)N)C	GJHFAHVMZHRUFR-UHFFFAOYSA-N	No	1.2	122.084	0
91594590	9,10-dihydroxyoctadecenoic acid			C18H34O4	CCCCCCCCC(C(CCCCCC=CC(=O)O)O)O	SUPDCGLVZZRGJH-UHFFFAOYSA-N	No	5	314.246	0
930492	89112-85-6			C17H14O3	CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3OC	QEIHFNZSIRWEBX-UHFFFAOYSA-N	No	3.5	266.094	0
22841634	5'-aza-2'-deoxycytidine			C8H12N4O4	C1C(C(OC1N2C=CC(=NC2=O)N)NO)O	FICVQGAXQTVNNK-JHYUDYDFSA-N	No	-1.9	228.086	0
14513487	14-Eicosenoic acid			C20H38O2	CCCCCC=CCCCCCCCCCCCCC(=O)O	RMUJWENALAQPCS-VOTSOKGWSA-N	No	7.6	310.287	0
129636023	19-docosahexaenoic acid			C22H32O2	CCC=CCCCCCC=CC=CC=CC=CC=CCCC(=O)O	LPJLKHLRMXTURJ-ZUFKVLHZSA-N	No	6.9	328.24	0
24205348	CSA13			C41H80N4O3	CCCCCCCCNCCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OCCCN)C)OCCCN)OCCCN)C	YDYLISNLJUDIGF-QLFRQJPNSA-N	No	7.3	676.623	0
118238298	SHP099			C16H19Cl2N5	CC1(CCN(CC1)C2=CN=C(C(=N2)N)C3=C(C(=CC=C3)Cl)Cl)N	YGUFCDOEKKVKJK-UHFFFAOYSA-N	No	2.6	351.102	0
54005394	CHEMBL2298725			C22H28N2O2	CCC(=O)N(C1CCN(CC1)CCOC2=CC=CC=C2)C3=CC=CC=C3	KOMXSJAJYURFRZ-UHFFFAOYSA-N	No	3.8	352.215	0
6857724	PLATENSIMYCIN	C20132		C24H27NO7	CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2	CSOMAHTTWTVBFL-OFBLZTNGSA-N	No	2.3	441.179	0
53319072	Temporin F			C68H117N15O14	CCC(C)C(C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)N	XNQGMOIDHKOVFC-FEFFWNQGSA-N	No	4.3	1367.89	0
45272247	TEMPORIN G			C72H116N18O14	CCC(C)C(C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)N	JCLVMSASJAPDDO-PGBXLKLLSA-N	No	3.1	1456.892	0
476537	Ecliptasaponin A			C36H58O9	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C	WYDPEADEZMZKNM-ZBKPBKBGSA-N	No	5.3	634.408	0
11169452	Cyanidin 3-O-sophoroside	C16306		C27H31O16+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	SXYMMDGPXYVCER-WGNLCONDSA-O	No	NA	611.161	1
16181831	SANGUIIN H6		HMDB0029526	C82H54O52	C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C6=C5C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C9C7OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O	FFZOOOCGCNFHAQ-UHFFFAOYSA-N	No	4.2	1870.158	0
63072	2,3,3',4,4',6-Hexachlorobiphenyl			C12H4Cl6	C1=CC(=C(C=C1C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl	ZQUPQXINXTWCQR-UHFFFAOYSA-N	No	7.2	359.841	0
86289574	5-OP-RU			C12H18N4O7	CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O	LXKLTDXEFFOBPT-OOZYFLPDSA-N	No	-3	330.118	0
71528768	Lascufloxacin			C21H24F3N3O4	COC1=C2C(=CC(=C1N3CC(C(C3)F)CNC4CC4)F)C(=O)C(=CN2CCF)C(=O)O	ZFIOCUITTUUVPV-MEDUHNTESA-N	No	0.8	439.172	0
6857437	Dioxotechnetium			O2Tc	O=[Tc]=O	CVKJXWOUXWRRJT-UHFFFAOYSA-N	No	NA	129.897	0
1502014	2-Chloro-4-sulfamoylaniline			C6H7ClN2O2S	C1=CC(=C(C=C1S(=O)(=O)N)Cl)N	LFIOFZKZCDMGFG-UHFFFAOYSA-N	No	0.8	205.992	0
10470544	Igepal CO-890			C19H32O3	CC(C)CCCCCCC1=CC=C(C=C1)OCCOCCO	RXXPAEGIPXPLPB-UHFFFAOYSA-N	No	5.4	308.235	0
16659826	N-Caffeoyl serotonin			C19H18N2O4	C1=CC(=C(C=C1C=CC(=O)NCCC2=CNC3=C2C=C(C=C3)O)O)O	YXKFALZVRFVXFA-QHHAFSJGSA-N	No	1.8	338.127	0
14697	1235-74-1			C21H30O2	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)OC)C	PGZCJOPTDHWYES-HMXCVIKNSA-N	No	5.9	314.225	0
94391	DEHYDROABIETIC ACID	C12078		C20H28O2	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C	NFWKVWVWBFBAOV-MISYRCLQSA-N	No	5.6	300.209	0
5084102	1-Pyrenylboronic acid			C16H11BO2	B(C1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4)(O)O	MWEKPLLMFXIZOC-UHFFFAOYSA-N	No	NA	246.085	0
24754	Phenol-formaldehyde resin			C8H6O2	[CH]C1=C(C(=CC=C1)O[CH])O	KXGFMDJXCMQABM-UHFFFAOYSA-N	No	2.1	134.037	0
3442874	1-(4-Chlorophenyl)-3-methyl-5-pyrazolone			C10H9ClN2O	CC1=CC(=O)N(N1)C2=CC=C(C=C2)Cl	BNMJZURGOFYNQV-UHFFFAOYSA-N	No	2.5	208.04	0
261151	Chlorohydrin A			C25H33ClO7	CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CC(C2(C1)O)Cl)O)C5=CC(=O)OC5)C)C=O	GUAJYQUIMFAYNN-YFOILCSASA-N	No	1.5	480.191	0
210925	AF 32			C18H32N8O	CCN(CC)C(=O)N1CCN(CC1)CC2=NC(=NC(=N2)N)N3CCCCC3	UQJDBHDCPWOBGL-UHFFFAOYSA-N	No	0.8	376.27	0
160754	5-Hydroxy-4-oxo-L-norvaline			C5H9NO4	C(C(C(=O)O)N)C(=O)CO	FRTKOPTWTJLHNO-BYPYZUCNSA-N	No	-4.4	147.053	0
46701811	Epertinib			C30H27ClFN5O3	CC#CC(=NOCC1COCCN1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl	IBCIAMOTBDGBJN-NRLRZRKLSA-N	No	6.1	559.179	0
57341282	AZP 531			C40H63N15O13	CC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCC(=O)N)CC3=CN=CN3)CCC(=O)O)CO)CCC(=O)N	JXPWLIYXIWGWSA-CLBRJLNISA-N	No	-5.5	961.473	0
6440917	Setamycin			C44H65NO13	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C	KFUFLYSBMNNJTF-MZYUNMTESA-N	No	5.9	815.446	0
53477834	Linoelaidyl carnitine		HMDB0006461	C25H45NO4	CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	MJLXQSQYKZWZCB-OKLKQMLOSA-N	No	7.2	423.335	0
11313837	Methimepip			C10H17N3	CN1CCC(CC1)CC2=CN=CN2	KIAVPENCSGKVQP-UHFFFAOYSA-N	No	1.1	179.142	0
5460291	5328-37-0	C11476		C5H10O5	C(C(C(C(C=O)O)O)O)O	PYMYPHUHKUWMLA-VAYJURFESA-N	No	-2.3	150.053	0
134826855	Pro-Pro-Pro-Leu-Gly-Pro-Gly-Ser			C33H52N8O10	CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)O)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C4CCCN4	SACLFOJCYZTROO-OOPVGHQCSA-N	No	-3.8	720.381	0
129632008	trans-11-octadecadienoic acid			C18H32O2	CCCCCCC=CCCCCCC=CCCC(=O)O	CJRKVVFTDMYLGK-BTOGOYLPSA-N	No	6.5	280.24	0
129522086	UNII-HCL8UQ2CG0			C13H12ClNO9	C1=C2C(=CC(=C1Cl)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC(=O)N2	FECWRMCLWLJFHA-GOVZDWNOSA-N	No	-0.1	361.02	0
9904800	4,6-Dibromo-3-hydroxyanthranilic acid			C7H5Br2NO3	C1=C(C(=C(C(=C1Br)O)N)C(=O)O)Br	SEAVVBUQSYHVKP-UHFFFAOYSA-N	No	2.3	310.862	0
65858	Egualen			C15H18O3S	CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)O)C(C)C	NARQSHREEUXZBT-UHFFFAOYSA-N	No	3.6	278.098	0
23663963	Egualen sodium	C13414		C15H17NaO3S	CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)[O-])C(C)C.[Na+]	KXGWXVVNYQOMQZ-UHFFFAOYSA-M	Yes	NA	300.08	0
150649	1-amino-1-deoxyfructose			C6H13NO5	C(C(C(C(C(=O)CN)O)O)O)O	XBBIACPUMILHFE-HSUXUTPPSA-N	No	-3.5	179.079	0
3048472	D 260			C17H20ClN3OS2	CN(C)CCCSC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3.Cl	RFBRBJRVWCBSEL-UHFFFAOYSA-N	Yes	NA	381.074	0
3081035	113467-48-4			C41H81N3O6	CCCCCCCCCCCCCCCCCCN(C1C(C(C(C(O1)CO)O)O)NC(=O)C(C(C)C)N)C(=O)CCCCCCCCCCC	GXERNIKGQVAWMB-YAUDAOCLSA-N	No	12	711.613	0
100993184	BEARLINE			C37H48N2O11	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC(=O)C)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	FFEZGPKGGQWAER-LANDAFLASA-N	No	0.5	696.326	0
100993185	14-Acetylbearline			C39H50N2O12	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC(=O)C)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	URQIVYYWPHFPBY-FBMJKRMYSA-N	No	1.1	738.336	0
6323491	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-GTMNPGAYSA-N	No	3.4	364.071	0
9860341	135236-72-5			C10H18CaO6	CC(C)(CC(=O)[O-])O.CC(C)(CC(=O)[O-])O.[Ca+2]	WLJUMPWVUPNXMF-UHFFFAOYSA-L	Yes	NA	274.073	0
9822205	BCX 1470			C14H10N2O2S2	C1=CSC(=C1)C(=O)OC2=CC3=C(C=C2)C=C(S3)C(=N)N	OTGQTQBPQCRNRG-UHFFFAOYSA-N	No	3.7	302.018	0
127299	Jtp-2942			C18H25N5O4	CC1CC(=O)CC1C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N	MVRLGJKFVUDFCR-KJEVXHAQSA-N	No	-1.7	375.191	0
132412	Cizolirtine			C15H21N3O	CN1C(=CC=N1)C(C2=CC=CC=C2)OCCN(C)C	DCMJBKFKXGPPMT-UHFFFAOYSA-N	No	1.7	259.168	0
12986614	Desmethylcitalopram			C19H19FN2O	CNCCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	PTJADDMMFYXMMG-LJQANCHMSA-N	No	2.8	310.148	0
9953045	UNII-CY8W406YBX			C17H19F3N2O4S	CC(CC1=CC=C(C=C1)OCC(=O)O)NCC(C2=CSC(=N2)C(F)(F)F)O	YVIXXPCJZAUQHJ-YGRLFVJLSA-N	No	0.3	404.102	0
452592	2-Amino-6-chloro-ddP			C10H12ClN5O2	C1CC(OC1CO)N2C=NC3=C2N=C(N=C3Cl)N	REYMCWJLONLXGP-NTSWFWBYSA-N	No	0.2	269.068	0
135864	AC1Q5YCE			C55H105NO7S	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)OC	BKXQBXXALHYQKZ-NPGUAINNSA-N	No	22	923.761	0
2724440	4-(4-Fluorobenzoyl)piperidine			C12H14FNO	C1CNCCC1C(=O)C2=CC=C(C=C2)F	ABERUOJGWHYBJL-UHFFFAOYSA-N	No	1.7	207.106	0
474120	DPC-961			C14H10ClF3N2O	C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F	JJWJSIAJLBEMEN-ZDUSSCGKSA-N	No	3.4	314.043	0
474121	DPC 963			C14H9F5N2O	C1CC1C#CC2(C3=C(C=CC(=C3F)F)NC(=O)N2)C(F)(F)F	QCNJQJJFXFJVCX-ZDUSSCGKSA-N	No	3	316.064	0
6451134	DPC-082			C14H11F5N2O	C1CC1C=CC2(C3=C(C=CC(=C3F)F)NC(=O)N2)C(F)(F)F	JUCDJPCFPITYRP-GFUIURDCSA-N	No	3.3	318.079	0
5327770	DPC-083			C14H12ClF3N2O	C1CC1C=CC2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F	UXDWYQAXEGVSPS-GFUIURDCSA-N	No	3.7	316.059	0
56927907	abacavir carboxylate			C14H16N6O2	C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N	OCSMNHMMTKMVCP-APPZFPTMSA-N	No	1	300.133	0
29969962	Abacavir 5'-beta-D-Glucuronide			C20H26N6O7	C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)COC5C(C(C(C(O5)C(=O)O)O)O)O)N	WGTDUQBKKUUVMK-OLMRCODSSA-N	No	-0.5	462.186	0
129722889	2-deoxy-d-glucose phosphate			C6H9O9P	C(C1C(C2(C3(C(O1)OP(=O)(O2)O3)O)O)O)O	MZWFPAAACDRPSY-YYPRYRBYSA-N	No	-3.2	255.998	0
129690530	tetralin tetralone			C14H10O5	C1C2=CC=CC=C2C(C(C1=O)(C=O)C=O)(C=O)C=O	BHZZAXMMVPVGNG-UHFFFAOYSA-N	No	-0.5	258.053	0
14048876	Cobalt naphthenate			C22H14CoO4	C1=CC=C2C=C(C=CC2=C1)C(=O)[O-].C1=CC=C2C=C(C=CC2=C1)C(=O)[O-].[Co+2]	IFSWBZCGMGEHLE-UHFFFAOYSA-L	Yes	NA	401.022	0
5282326	Leucomycin a7	C14060		C38H63NO14	CCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(C=CC=CCC(OC(=O)CC(C3OC)O)C)O)C)CC=O)C)C	CQSPEFZMAFYKML-RQWHEHCQSA-N	No	1.6	757.425	0
107804	Gizzerosine			C11H20N4O2	C1=C(NC=N1)CCNCCCCC(C(=O)O)N	LFNFNJYYTXESHV-SNVBAGLBSA-N	No	-2.6	240.159	0
132796	Trisuccin			C35H42N4O9	C1=CC=C(C=C1)CONC(=O)CCC(CCC(=O)NOCC2=CC=CC=C2)(CCC(=O)NOCC3=CC=CC=C3)NC(=O)CCC(=O)O	BFVFOJHFCINJSJ-UHFFFAOYSA-N	No	2.3	662.295	0
98810	5-Acetylvaleric Acid			C7H12O3	CC(=O)CCCCC(=O)O	IZOQMUVIDMLRDC-UHFFFAOYSA-N	No	0.2	144.079	0
70678705	DHA-CoA	C16169		C43H66N7O17P3S	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	MENFZXMQSYYVRK-CRCGJGBYSA-N	No	0.8	1077.345	0
129726669	palmitoyl-dilinoleoyl-glycerol			C55H98O6	CCCCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCC=CCC=CCCCCC)O)O)(C(=O)CCCCCCCC=CCC=CCCCCC)O	FLMVAWYRSXLGLC-YBQWMRSQSA-N	No	18.5	854.736	0
129726404	palmitoyl-oleoyl-stearoyl-glycerol			C55H104O6	CCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCC=CCCCCCCCC)(C(CO)(C(=O)CCCCCCCCCCCCCCC)O)O	UBHYXTYXWVQROF-RFBIWTDZSA-N	No	20.5	860.783	0
129711745	dipalmitoyl-oleoyl-glycerol			C53H100O6	CCCCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCC=CCCCCCCCC)O)O)(C(=O)CCCCCCCCCCCCCCC)O	WPTWKBTVPNTFDZ-QPLCGJKRSA-N	No	19.7	832.752	0
8689	Diazoaminobenzene			C12H11N3	C1=CC=C(C=C1)NN=NC2=CC=CC=C2	ALIFPGGMJDWMJH-UHFFFAOYSA-N	No	4	197.095	0
67473	1,7-Phenanthroline			C12H8N2	C1=CC2=C(C3=C(C=C2)N=CC=C3)N=C1	OZKOMUDCMCEDTM-UHFFFAOYSA-N	No	2.5	180.069	0
25074428	Avorelin			C65H85N17O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=C(NC3=CC=CC=C32)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	HJNZCKLMRAOTMA-BRBGIFQRSA-N	No	1.5	1295.656	0
46906086	A-tri			C20H35NO15	CC1C(C(C(C(O1)OC2C(C(C(OC2O)CO)O)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O)O	HUMHYXGDUOGHTG-HEZXSMHISA-N	No	-5.3	529.201	0
6436079	13-cis-Retinal		"HMDB0001358;HMDB0002152;HMDB0006218;HMDB0006220"	C20H28O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C	NCYCYZXNIZJOKI-HWCYFHEPSA-N	No	6.2	284.214	0
135475450	Gymnochrome B			C36H25Br3O10	CCCC(CC1=C(C(=C2C3=C1C4=C5C6=C3C7=C(C8=C6C(=C(C5=C(C(=C4CC(C)O)Br)O)O)C(=CC8=O)O)C(=C(C(=C7C2=O)O)Br)O)O)Br)O	JJLRSYFSJGNZRC-DTWKUNHWSA-N	No	8.7	855.898	0
75607387	Lamivudine-monophosphate		HMDB0060641	C8H12N3O6PS	C1C(OC(S1)COP(=O)(O)O)N2C=CC(=NC2=O)N	WUMZLKDCOINBEA-UHFFFAOYSA-N	No	-2	309.018	0
24978588	RI-RI			C68H120N22O7	CCC(C)C(C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C2=NC(=NC(=N2)NCCOCCOCCOCC#C)N3CCN(CC3)C(=O)CCCCCCCCCCNC(=O)C(C(C)CC)N4C=C(N=N4)CCCCN=C(N)N)N5C=C(N=N5)CCCCN=C(N)N	TWFGIHLFQWPEJC-HFKSONKOSA-N	No	7	1356.971	0
174013	63983-53-9			C20H34O6	CCCCCC(=O)CCC1C(CC(C1CC(=O)CCCCC(=O)O)O)O	KBHLXKOKUVJZIS-MKXGPGLRSA-N	No	1.4	370.236	0
270885	25086-89-9			C10H15NO3	CC(=O)OC=C.C=CN1CCCC1=O	FYUWIEKAVLOHSE-UHFFFAOYSA-N	Yes	NA	197.105	0
445963	(3S)-3-aminooxolan-2-one	C19777		C4H7NO2	C1COC(=O)C1N	QJPWUUJVYOJNMH-VKHMYHEASA-N	No	-0.6	101.048	0
129695764	2-amino-4-methylsulfonyl butane thiol			C5H13NO2S2	CCC(CS)S(=O)(=O)CN	XPNFGQKKRYBGDW-UHFFFAOYSA-N	No	0	183.039	0
100999257	Pefabloc PK			C25H27N3O4S	CC1=CC=C(C=C1)S(=O)(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C	HMKYVSVLDKABHL-UHFFFAOYSA-N	No	3.7	465.172	0
3076722	BRN 4257129			C13H24N4OS	CCCCN(CCCC)CC(=O)NC1=NN=C(S1)C	PUXUJIUMCDMLPO-UHFFFAOYSA-N	No	2.8	284.167	0
10648	Tetrahydrozoline hydrochloride	D01023		C13H17ClN2	C1CC(C2=CC=CC=C2C1)C3=NCCN3.Cl	BJORNXNYWNIWEY-UHFFFAOYSA-N	Yes	NA	236.108	0
127963	Sdz 880.431			C34H68N2O14P2	CCCCCCCCCCCC(CC(=O)NC1C(C(OC(C1OP(=O)(O)O)CO)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCC)O)O	QLAZNNNXRFUOQM-XQJZMFRCSA-N	No	5.6	790.415	0
19059	Hexadecyl dihydrogen phosphate			C16H35O4P	CCCCCCCCCCCCCCCCOP(=O)(O)O	ZUVCYFMOHFTGDM-UHFFFAOYSA-N	No	6.2	322.227	0
136160072	SCHEMBL1547612			C16H15N3O3	COC1=C(C=C2C(=C1)C(=NC(=N2)N)C3=CC=C(C=C3)O)OC	WIYNWLBOSGNXEH-UHFFFAOYSA-N	No	2.4	297.111	0
135554441	1185502-97-9			C23H21F7N4O3	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F	ATALOFNDEOCMKK-BYYRLHKVSA-N	No	4.2	534.15	0
11789585	1-Chloroethyl Isopropyl Carbonate			C6H11ClO3	CC(C)OC(=O)OC(C)Cl	XPTPAIJDVFQPJT-UHFFFAOYSA-N	No	2.4	166.04	0
88846811	dihydroporphyrin			C20H16N4	C1C=C2C=C3C=CC(=N3)C=C4C=CC(=CC5=NC(=CC1N2)C=C5)N4	NFWRGCPAKICMEP-MCBAHBGESA-N	No	2.3	312.137	0
3086668	Susalimod			C21H16N2O5S	CC1=C(N=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#CC3=CC(=C(C=C3)O)C(=O)O	WJLQPSZXCOYTHS-UHFFFAOYSA-N	No	3.8	408.078	0
94775	DDNU	C06642		C14H10Cl2	C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl	IEAUXBMXWDAYID-UHFFFAOYSA-N	No	5.8	248.016	0
5388885	Caldarchaeol	C13872		C86H172O6	CC1CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)C)CO)C)C	VMHUDYKDOMRJOK-OQSFCRMUSA-N	No	34	1301.315	0
170011	Blasticidin S, (benzylamino)benzenesulfonate			C30H39N9O8S	CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N.C1=CC=C(C=C1)CNC2=CC(=CC=C2)S(=O)(=O)O	GJIFYFLPKNBKJE-NMQKUDMSSA-N	Yes	NA	685.264	0
10434468	Nicotine ditartrate			C18H26N2O12	CN1CCCC1C2=CN=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	RFEJUZJILGIRHQ-UHFFFAOYSA-N	Yes	NA	462.149	0
28598	benzo[a]pyren-9-ol	C14556	HMDB0062438	C20H12O	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=C(C=C5)O)C=C2	OBBBXCAFTKLFGZ-UHFFFAOYSA-N	No	5.8	268.089	0
100949811	6beta-Hydroxy-6alpha-methylprednisolone			C22H30O6	CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)(C)O)O	SJLHZPJPQDNXQK-KOPPQRFWSA-N	No	0.5	390.204	0
100949813	20-Carboxymethylprednisolone			C21H28O4	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)C(=O)O	GZBRKPUEHFORFL-RSORPYMOSA-N	No	3	344.199	0
5899	5-(Trifluoromethyl)uracil			C5H3F3N2O2	C1=C(C(=O)NC(=O)N1)C(F)(F)F	LMNPKIOZMGYQIU-UHFFFAOYSA-N	No	0	180.015	0
2782221	2-(aminomethyl)-3,3,3-trifluoropropanoic acid			C4H6F3NO2	C(C(C(=O)O)C(F)(F)F)N	JTVNVXKFDGVLJA-UHFFFAOYSA-N	No	-2.3	157.035	0
70011	5-Phenyl-3H-1,2-dithiol-3-one			C9H6OS2	C1=CC=C(C=C1)C2=CC(=O)SS2	ZCDDSVYFACNQAM-UHFFFAOYSA-N	No	2.2	193.986	0
69033	N-Hydroxybenzenesulfonamide			C6H7NO3S	C1=CC=C(C=C1)S(=O)(=O)NO	BRMDATNYMUMZLN-UHFFFAOYSA-N	No	0.5	173.015	0
60840	Aptiganel			C20H21N3	CCC1=CC(=CC=C1)N(C)C(=NC2=CC=CC3=CC=CC=C32)N	BFNCJMURTMZBTE-UHFFFAOYSA-N	No	4.6	303.174	0
19043257	phenylmethylsiloxane			C7H8OSi	C1=CC=C(C=C1)C[Si]O	CWGWFCOUALMGJO-UHFFFAOYSA-N	No	NA	136.034	0
4377504	CFM-2			C17H17N3O3	COC1=C(C=C2C(=C1)CC(=O)NN=C2C3=CC=C(C=C3)N)OC	MJKADKZSYQWGLL-UHFFFAOYSA-N	No	1	311.127	0
10448985	CFM-3			C18H19N3O3	CN1C(=O)CC2=CC(=C(C=C2C(=N1)C3=CC=C(C=C3)N)OC)OC	GDTSALVRCCQVSC-UHFFFAOYSA-N	No	1.2	325.143	0
10337355	CFM-4			C17H15N3O5	COC1=C(C=C2C(=C1)CC(=O)NN=C2C3=CC=C(C=C3)[N+](=O)[O-])OC	BABUXLQHJGYDRZ-UHFFFAOYSA-N	No	1.5	341.101	0
10473374	CFM-5			C18H17N3O5	CN1C(=O)CC2=CC(=C(C=C2C(=N1)C3=CC=C(C=C3)[N+](=O)[O-])OC)OC	NSYNMKLIUFYQED-UHFFFAOYSA-N	No	1.7	355.117	0
188297	Santamarine	C09544		C15H20O3	CC1=CCC(C2(C1C3C(CC2)C(=C)C(=O)O3)C)O	PLSSEPIRACGCBO-PFFFPCNUSA-N	No	2	248.141	0
201136	2-phenylimidazo[1,2-a]pyridine			C13H10N2	C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2	KDHWCFCNNGUJCP-UHFFFAOYSA-N	No	3.4	194.084	0
24971457	Thiochrome phosphate			C12H14N4O4PS-	CC1=C(SC2=NC3=NC(=NC=C3CN12)C)CCOP(=O)(O)[O-]	JXYCJFTYPJJCDX-UHFFFAOYSA-M	No	-0.6	341.047	-1
168497	Hyamine hydroxide			C28H45NO3	CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[OH-]	MJAMCTLGWXIKOT-UHFFFAOYSA-M	Yes	NA	443.34	0
6918286	CP-38			C20H25BrNO4+	CC[N+](CC)(CC)CCCOC1=C2C(=C(C3=C1OC(=O)C=C3)Br)C=CO2	SRCHOAKFMPJZQX-UHFFFAOYSA-N	No	4.5	422.097	1
4618795	1-((1r,4r)-4-((2,5-dioxo-2H-pyrrol-1(5H)-yl)methyl)cyclohexanecarbonyloxy)-2,5-dioxopyrrolidine-3-sulfonic acid			C16H18N2O9S	C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O	FPKVOQKZMBDBKP-UHFFFAOYSA-N	No	-0.5	414.073	0
101348454	PRL-2903			C63H79FN12O8S2	CC(C)CC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C)(C)C)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)F)N)C(=O)NC(CC6=CC7=CC=CC=C7C=C6)C(=O)N	FNJXPXYQDKKVIV-VBZKRKQUSA-N	No	5.6	1214.557	0
119352	Iodofiltic Acid			C22H35IO2	CC(CCCCCCCCCCCCC1=CC=C(C=C1)I)CC(=O)O	NPCIWINHUDIWAV-UHFFFAOYSA-N	No	9.1	458.168	0
2777523	6-(Trifluoromethyl)indole			C9H6F3N	C1=CC(=CC2=C1C=CN2)C(F)(F)F	BPYBYPREOVLFED-UHFFFAOYSA-N	No	3.8	185.045	0
195140	115313-90-1			C24H31NO3	CCOC(=O)CC1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=CC=C3	LRPAEWGHKZNZQS-UHFFFAOYSA-N	No	4.2	381.23	0
456926	BM-212			C23H25Cl2N3	CC1=C(C=C(N1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C	YWZIODCWLMCMMW-UHFFFAOYSA-N	No	5.3	413.143	0
66995	Triethyl orthopropionate			C9H20O3	CCC(OCC)(OCC)OCC	FGWYWKIOMUZSQF-UHFFFAOYSA-N	No	2	176.141	0
11355877	4-Nitrophenyl carbonate			C7H5NO5	C1=CC(=CC=C1[N+](=O)[O-])OC(=O)O	LOVPHSMOAVXQIH-UHFFFAOYSA-N	No	1.6	183.017	0
67924	Ethyl trifluoromethanesulfonate			C3H5F3O3S	CCOS(=O)(=O)C(F)(F)F	UVECLJDRPFNRRQ-UHFFFAOYSA-N	No	1.2	177.991	0
7015689	H-Met-Glu-OH			C10H18N2O5S	CSCCC(C(=O)NC(CCC(=O)O)C(=O)O)N	ADHNYKZHPOEULM-BQBZGAKWSA-N	No	-3.7	278.094	0
1550489	2-Mercaptopyrimidine			C4H4N2S	C1=CNC(=S)N=C1	HBCQSNAFLVXVAY-UHFFFAOYSA-N	No	-1.1	112.01	0
101929295	NA			C45H65N3O8S	CC1C(CC=CC=CC=CC(CC(=O)CCCCCCC(NC2=CC(=CC3=C2SCC(=O)N3)CCC=C(C1O)C)O)OC)OC(=O)C(C)NC(=O)C4CCCCC4	GPSAIIQYXVLVTR-WPIXDBCLSA-N	No	7.9	807.449	0
640091	L-Prolinol			C5H11NO	C1CC(NC1)CO	HVVNJUAVDAZWCB-YFKPBYRVSA-N	No	-0.3	101.084	0
16134627	A-A-1			C88H100Cl2N10O28	CC(C)CCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1Cl)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC=C(O3)C=C1)C(=O)N9)NC)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O	KGPGQDLTDHGEGT-SZUNQUCBSA-N	No	3.8	1814.609	0
75341	3-Bromo-4-hydroxybenzonitrile			C7H4BrNO	C1=CC(=C(C=C1C#N)Br)O	HLHNOIAOWQFNGW-UHFFFAOYSA-N	No	2.2	196.948	0
54053	BB 20			C23H34ClN3O3	CC[NH+](CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C(C)C.[Cl-]	ANLIDJIGBZWKRP-UHFFFAOYSA-N	Yes	NA	435.229	0
67881	2,2,2-Trifluoro-N-phenylacetamide			C8H6F3NO	C1=CC=C(C=C1)NC(=O)C(F)(F)F	SAPQIENQEZURNZ-UHFFFAOYSA-N	No	2.2	189.04	0
3001767	HI-240			C14H13BrFN3S	C1=CC=C(C(=C1)CCNC(=S)NC2=NC=C(C=C2)Br)F	MIJLSRZJDIBHJU-UHFFFAOYSA-N	No	3.5	353	0
122804	peplomycin sulfate			C61H90N18O25S3	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C)C7=CC=CC=C7)O.OS(=O)(=O)O	ZHHIHQFAUZZMTG-UHFFFAOYSA-N	Yes	NA	1570.549	0
124402	Pulcherosine		HMDB0040703	C27H29N3O9	C1=CC(=CC=C1CC(C(=O)O)N)OC2=C(C(=CC(=C2)CC(C(=O)O)N)C3=C(C=CC(=C3)CC(C(=O)O)N)O)O	YLKSMWKXSSBSNR-UHFFFAOYSA-N	No	-5.6	539.19	0
160450	3-Amino-L-tyrosine			C9H12N2O3	C1=CC(=C(C=C1CC(C(=O)O)N)N)O	POGSZHUEECCEAP-ZETCQYMHSA-N	No	-3.1	196.085	0
129821552	oxybutynin oxybutynin chloride			C8HClO2	C(#CO)C#COC#CC#CCl	NNJUWDPBTJSOAW-UHFFFAOYSA-N	No	2.8	163.967	0
77899	Melantonin			C16H14N2O2	CN1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3	LTYDTBHSPIJPEG-UHFFFAOYSA-N	No	2.3	266.106	0
196968	199864-87-4			C17H16FN3	CC(C)C1=NC(=NC(=C1)C2=CC=C(C3=CC=CC=C32)F)N	ZZZQXCUPAJFVBN-UHFFFAOYSA-N	No	4	281.133	0
441384	Abacavir sulfate	D00891		C28H38N12O6S	C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N.C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N.OS(=O)(=O)O	WMHSRBZIJNQHKT-FFKFEZPRSA-N	Yes	NA	670.276	0
9822500	Abacavir succinate	D02734		C18H24N6O5	C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N.C(CC(=O)O)C(=O)O	BOONDNCXQPMXQT-SCYNACPDSA-N	Yes	NA	404.181	0
130269	Calphostin B			C37H34O11	CC(CC1=C(C(=C2C(=O)C=C(C3=C4C(=CC(=O)C5=C(C(=C(C(=C45)C1=C32)CC(C)OC(=O)C6=CC=CC=C6)OC)O)OC)OC)O)OC)O	ZZTKVBAAURVMGM-UHFFFAOYSA-N	No	6.4	654.21	0
16760328	Bryo 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-MDGOTRLRSA-N	No	4	904.446	0
146156	H-PRO-THR-GLU-PHE-P-NITRO-PHE-ARG-LEU-OH			C44H63N11O13	CC(C)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C3CCCN3	OHIZVORKJVKXKL-RLEGQPMYSA-N	No	-1.9	953.461	0
134826831	H-Phe-Gly-His-p-nitro-Phe-Phe-Val-Leu-OMe			C47H60N10O10	CC(C)CC(C(=O)OC)NC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C(CC3=CN=CN3)NC(=O)CNC(=O)C(CC4=CC=CC=C4)N	CORIOCDRMDZSKX-ZYWZKTPASA-N	No	4.3	924.449	0
152935	Methyltetrahydrophthalic acid			C9H12O4	CC1(C=CCCC1C(=O)O)C(=O)O	ODGCZQFTJDEYNI-UHFFFAOYSA-N	No	0.9	184.074	0
101864987	Hormone alpha1			C20H40O3	CC(CCCC(C)CCC(=O)C(C)CCO)CCCC(C)CO	OABLJAUGGNVINQ-NCXUSEDFSA-N	No	5.2	328.298	0
121919	gidazepam			C17H15BrN4O2	C1C(=O)N(C2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3)CC(=O)NN	XLGCMZLSEXRBSG-UHFFFAOYSA-N	No	1.7	386.038	0
9955887	CHEMBL545712			C22H23Cl2N5O2	COC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)C#N)N4CCC(CC4)O)Cl.Cl	NPPMKOIYSYKJTD-UHFFFAOYSA-N	Yes	NA	459.123	0
16131191	Ostabolin			C162H270N50O46S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1C=NC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2C=NC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)OC(=O)CCC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N	OXZNHYPGOAWYLT-FISSOZIDSA-N	No	-17.3	3716.98	0
54318697	1261539-01-8			C9H6FNO	C1=CC=C2C(=C1)C(=CC(=O)N2)F	SQBMDSYKQUZMRS-UHFFFAOYSA-N	No	1.2	163.043	0
44451117	bis(pivaloyloxymethyl)ester			C16H30NO10P	CC(C)(C)C(=O)OCOP(=O)(COCC(=O)N(C)O)OCOC(=O)C(C)(C)C	PLGZGEBVJIRKLN-UHFFFAOYSA-N	No	1.2	427.161	0
96028	8-Mercaptoquinoline			C9H7NS	C1=CC2=C(C(=C1)S)N=CC=C2	MHTSJSRDFXZFHQ-UHFFFAOYSA-N	No	2	161.03	0
162822	2-Octadecanone, 3-hydroxy-			C18H36O2	CCCCCCCCCCCCCCCC(C(=O)C)O	MWKAGZWJHCTVJY-UHFFFAOYSA-N	No	7.1	284.272	0
20258774	benzoyloxymethyl-thiamine			C8H8O2S	C1=CC=C(C=C1)C(=O)OCS	DLQHRRPNDNZFPL-UHFFFAOYSA-N	No	2.7	168.025	0
101038106	Australone B			C48H46O11	CC(=CCCC1C=CC2=C3C(=C(C=C2O1)O)C(=O)CC(O3)C4=C(C=C(C=C4)OC5=C(C=CC(=C5)O)C6CC(=O)C7=C(C=C8C(=C7O6)C=CC(O8)CCC=C(C)C)O)O)C	NSDCEHYBWCTOLR-UHFFFAOYSA-N	No	10.5	798.304	0
152937	CCRIS 2408			C10H6Cl3NO2	C1CC(=O)N(C1=O)C2=CC(=C(C(=C2)Cl)Cl)Cl	GAIXRKYEBJQENF-UHFFFAOYSA-N	No	2.2	276.946	0
23663426	Sodium propionate [NF]	D05872		C3H7NaO3	CCC(=O)[O-].O.[Na+]	HOAUAOBUGFYWMK-UHFFFAOYSA-M	Yes	NA	114.029	0
76953	MTIC	C16250		C5H8N6O	CN=NNC1=C(NC=N1)C(=O)N	MVBPAIHFZZKRGD-UHFFFAOYSA-N	No	0.6	168.076	0
44577753	ML347			C22H16N4O	COC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=C5C=CC=NC5=CC=C4)N=C2	FVRYPYDPKSZGNS-UHFFFAOYSA-N	No	3.8	352.132	0
4043841	ML397			C24H24N2O4S	CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C	BCNKQXDDMIBITO-UHFFFAOYSA-N	No	4.1	436.146	0
135565852	UNII-66K23JT22H			C18H32N6O6	C1C(C(CN(C2=NC(=NCCCC(C(=O)O)N)NC21)CCCCC(C(=O)O)N)O)O	JTMICRULXGWYCN-WSOGJNRSSA-N	No	-7.1	428.238	0
11966077	Glycyl-D-Alanine			C5H10N2O3	CC(C(=O)O)NC(=O)CN	VPZXBVLAVMBEQI-GSVOUGTGSA-N	No	-3.7	146.069	0
9848462	Du-86			C26H25N3O7	CC1=C(C2=C(N1)C(=O)C=C3C24CC4CN3C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)C(=O)OC	YTGSKSUJQQNWRS-SRGMZFCMSA-N	No	2.7	491.169	0
10078959	Pibrozelesin hydrobromide	D05472		C32H37Br2N5O8	CC1=C(C2=C3C(CN(C3=CC(=C2N1)OC(=O)N4CCN(CC4)C)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)CBr)C(=O)OC.Br	YMALQNICPSISCA-GMUIIQOCSA-N	Yes	NA	779.099	0
644078	1,2-Dipalmitoyl-sn-glycerol		HMDB0007098	C35H68O5	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC	JEJLGIQLPYYGEE-XIFFEERXSA-N	No	14	568.507	0
3086173	Depropionylbezitramide			C28H28N4O	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5	PHOZZEGHYJVRDX-UHFFFAOYSA-N	No	5.2	436.226	0
10417968	EDOPC			C46H89NO8P+	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	GSHCNPAEDNETGJ-HKOLQMFGSA-N	No	14.7	814.633	1
131769929	2-Hydroxynevirapine glucuronide		HMDB0060720	C21H22N4O8	CC1=CC(=NC2=C1NC(=O)C3=C(N2C4CC4)N=CC=C3)OC5C(C(C(C(O5)C(=O)O)O)O)O	RNMZKTLILDCQOC-KUSYAZKWSA-N	No	0.4	458.144	0
131769937	3-Hydroxynevirapine glucuronide		HMDB0060743	C21H22N4O8	CC1=C2C(=NC=C1O)N(C3=C(C=CC=N3)C(=N2)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5CC5	GDAAYOYNGMRKSI-IQSUWLOCSA-N	No	0.4	458.144	0
131769925	12-Hydroxynevirapine glucuronide		HMDB0060705	C21H22N4O8	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=N2)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5CC5O	UVZMQJUCOZEMQZ-RDPCRGLVSA-N	No	-0.2	458.144	0
131770041	8-Hydroxynevirapine glucuronide		HMDB0061130	C21H22N4O8	CC1=C2C(=NC=C1)N(C3=NC=C(C=C3C(=O)N2)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5CC5	IVZWGLRSSHUFTI-WCYOCWRHSA-N	No	0	458.144	0
125108	Benzamide, N-(1-ethoxycyclopropyl)-			C12H15NO2	CCOC1(CC1)NC(=O)C2=CC=CC=C2	TUJUPTAJHFFHJT-UHFFFAOYSA-N	No	1.9	205.11	0
11778774	3-Hydroxyandrosta-5,7-dien-17-one			C19H26O2	CC12CCC3C(=CC=C4C3(CCC(C4)O)C)C1CCC2=O	QKVSSSWYCZWEQM-KWFCSAJOSA-N	No	2.5	286.193	0
57358762	80-90-0			C21H36O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	YWYQTGBBEZQBGO-HUTKLZKUSA-N	No	5.2	320.272	0
44450360	dihydroequilenin-17beta			C18H20O2	CC12CCC3=C(C1CCC2O)C=CC4=C3C=C(C=C4)O	AKDHICUJXQKBQR-BZSNNMDCSA-N	No	3.8	268.146	0
129628978	Diazepam Haloperidol			C37H36Cl2FN3O3	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	BDCWPBIEBQUUTE-UHFFFAOYSA-N	Yes	NA	659.212	0
6439659	2-propylpent-2-enoic acid			C8H14O2	CCCC(=CCC)C(=O)O	ZKNJEOBYOLUGKJ-ALCCZGGFSA-N	No	2.4	142.099	0
6918223	Dexrazoxane hydrochloride	D07807		C11H17ClN4O4	CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2.Cl	BIFMNMPSIYHKDN-FJXQXJEOSA-N	Yes	NA	304.094	0
10015235	2-Methoxyphenylmetyrapone			C16H17NO2	CC(C)(C1=CN=CC=C1)C(=O)C2=CC=CC=C2OC	PZIVVZVGPMPBHF-UHFFFAOYSA-N	No	3	255.126	0
63368	B 206			C16H13FN2O	CC1=C(C=CC=C1F)N2C(=NC3=CC=CC=C3C2=O)C	HUEMYHSWRGMTAM-UHFFFAOYSA-N	No	2.6	268.101	0
102066463	Isopyruthaline			C42H50N2O10	CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C(=C(C(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OC)OC)OC)OCO3	VLDVPDNIWBGIGV-CYZZXXEPSA-N	No	6.8	742.347	0
129714498	magnesium citrate magnesium citrate			C12H12Mg2O14	C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[Mg+2]	DKXRQYWYEBEXRA-UHFFFAOYSA-J	Yes	NA	427.993	0
76739	Bisphenol A dimethacrylate	C14345		C23H24O4	CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C(=C)C	QUZSUMLPWDHKCJ-UHFFFAOYSA-N	No	6.2	364.167	0
590455	Benzyl diethyldithiocarbamate			C12H17NS2	CCN(CC)C(=S)SCC1=CC=CC=C1	SNBMGLUIIGFNFE-UHFFFAOYSA-N	No	3.5	239.08	0
3005572	TOREMIFENE CITRATE	D00967		C32H36ClNO8	CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	IWEQQRMGNVVKQW-OQKDUQJOSA-N	Yes	NA	597.213	0
9892648	Clomethiazole edisylate			C14H22Cl2N2O6S4	CC1=C(SC=N1)CCCl.CC1=C(SC=N1)CCCl.C(CS(=O)(=O)O)S(=O)(=O)O	WFVBVWRCFZCWJU-UHFFFAOYSA-N	Yes	NA	511.974	0
68066	Atranorin			C19H18O8	CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O	YLOYKYXNDHOHHT-UHFFFAOYSA-N	No	4.3	374.1	0
73755048	ATLa2			C23H29FO5	CC(COC1=CC=C(C=C1)F)C=CC=CC=CC=CC(C(CCCC(=O)O)O)O	SGFIFYSIHRWSCE-LLXPRBAESA-N	No	4	404.2	0
54046434	N-(3-hydroxypropyl)valine			C8H17NO3	CC(C)C(C(=O)O)NCCCO	LPXDRBWCBNPDTJ-ZETCQYMHSA-N	No	-1.9	175.121	0
129674863	nickel-nitriloacetic acid			C2HNiO2	C(#[Ni])C(=O)O	LQFSFVZCZMSMQU-UHFFFAOYSA-N	No	NA	114.933	0
11672905	Norepinephrine hydrochloride	D08284		C8H12ClNO3	C1=CC(=C(C=C1C(CN)O)O)O.Cl	FQTFHMSZCSUVEU-QRPNPIFTSA-N	Yes	NA	205.051	0
10657608	2-(2-Bromophenyl)-2-(dimethylamino)acetonitrile			C10H11BrN2	CN(C)C(C#N)C1=CC=CC=C1Br	HYRRJFUQMCBRMD-UHFFFAOYSA-N	No	2.4	238.011	0
11979855	Vapreotide pamoate			C80H88N12O15S2	CC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CS)NC(=O)C(CC6=CC=CC=C6)N.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	OWABMAOATYYEQT-NCACADTJSA-N	Yes	NA	1520.593	0
90475487	calcium ketoglutarate			C5H4CaO5	C(CC(=O)[O-])C(=O)C(=O)[O-].[Ca+2]	LADYPAWUSNPKJF-UHFFFAOYSA-L	Yes	NA	183.968	0
85040462	wiedendiol-a			C22H32O3	CC1=C(C2(CCCC(C2CC1)(C)C)C)CC3=C(C=CC(=C3O)O)OC	UWJFOBFXVGMJMW-UHFFFAOYSA-N	No	5.8	344.235	0
7298	CYCLOPENTANOL	C02020		C5H10O	C1CCC(C1)O	XCIXKGXIYUWCLL-UHFFFAOYSA-N	No	0.8	86.073	0
53300307	Chemistry 6			C32H42N4O5	CC(C)CC1CN(C(=O)C(=O)N1CCC2=CC=C(C=C2)O)CCCCC3CNC(=O)C(=O)N3CCC4=CC=CC=C4	HBDAXKJJDLLNKN-SVBPBHIXSA-N	No	4.8	562.316	0
16133850	Parathar			C181H291N55O51S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N	OGBMKVWORPGQRR-UMXFMPSGSA-N	No	-18.7	4116.134	0
9560989	FLUVOXAMINE MALEATE	D00824		C19H25F3N2O6	COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)O)C(=O)O	LFMYNZPAVPMEGP-PIDGMYBPSA-N	Yes	NA	434.166	0
123900	2-oxopentanedioic acid- d-ornithine(1:1)			C10H18N2O7	C(CC(C(=O)O)N)CN.C(CC(=O)O)C(=O)C(=O)O	SLPUVFBNQHVEEU-PGMHMLKASA-N	Yes	NA	278.111	0
100941768	Lecithinized ascorbic acid			C34H61NO15P+	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O)OP(=O)(O)OCC[N+](C)(C)C	QGLGBUTUXVOCKZ-RAAHGCJZSA-O	No	5.6	754.378	1
9972939	4-Keto 9-cis Retinoic Acid			C20H26O3	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	GGCUJPCCTQNTJF-NAXRMXIQSA-N	No	4.8	314.188	0
65828	Irloxacin			C16H13FN2O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3C=CC=C3)F)C(=O)O	RZLHGQLYNZQZQQ-UHFFFAOYSA-N	No	2.2	300.091	0
101085784	PHYLPA			C20H36NaO6P	CCCCCCC1CC1CCCCCCCC(=O)OCC2COP(=O)(O2)[O-].[Na+]	GZICAWYFVDGKMD-CVEUAIMDSA-M	Yes	NA	426.215	0
9802422	Sp-8-Br-cAMPS			C10H11BrN5O5PS	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=S)(O1)O	RBORURQQJIQWBS-QVRNUERCSA-N	No	0.2	422.94	0
11072998	TK-13			C40H73N9O12S	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(CNC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)N)O)NC(=O)C(C)N	IUJQIBCYWGVGJX-MFSBRCKJSA-N	No	-4.2	903.51	0
14175586	2-aminoethanethiolate			C2H6NS-	C(C[S-])N	UFULAYFCSOUIOV-UHFFFAOYSA-M	No	-0.4	76.022	-1
521928	604-09-1			C21H30O3	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	DBPWSSGDRRHUNT-UHFFFAOYSA-N	No	3.2	330.219	0
9931216	N-Desmethyl Topotecan			C22H21N3O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CNC)O)O	ZWUJOGCYOWLZFL-QFIPXVFZSA-N	No	0.6	407.148	0
6454647	63562-03-8			C10H19NO2	C1CCCC(CC1)(CC(=O)O)CN	MXNASYICBPHSLF-UHFFFAOYSA-N	No	-0.6	185.142	0
14275029	n,n-dioctyl-l-alanine			C19H39NO2	CCCCCCCCN(CCCCCCCC)C(C)C(=O)O	RZFFNDINZMJGBJ-SFHVURJKSA-N	No	4.8	313.298	0
9799104	UNII-9Z7YX2BMEN			C18H25N3O5	CC(C)CC(CC(=O)NO)C(=O)NC1CC2=CC=CC=C2N(C1=O)OC	OIVAPLYJZKBFMV-KGLIPLIRSA-N	No	1.2	363.179	0
44516822	Dabrafenib mesylate	D10104		C24H24F3N5O5S3	CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F.CS(=O)(=O)O	YKGMKSIHIVVYKY-UHFFFAOYSA-N	Yes	NA	615.089	0
3070203	BRN 0137848			C12H14O2	CC1=CC2=C(C(=C(C(=C2O1)C)C)O)C	LUBMXGPYYNNQKI-UHFFFAOYSA-N	No	3.5	190.099	0
10343169	Tetrahydroswertianolin			C20H24O11	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(CCC3O)OC4C(C(C(C(O4)CO)O)O)O)O	FOVMRYXSQHNGSU-GSCMKZIOSA-N	No	-1.1	440.132	0
15978579	Stannsoporfin			C34H36Cl2N4O4Sn	CCC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)CC)[N-]4)C)CCC(=O)O)CCC(=O)O)C)C.[Cl-].[Cl-].[Sn+4]	LLDZJTIZVZFNCM-UHFFFAOYSA-J	Yes	NA	754.114	0
177880	149589-55-9	C14729		C12H5Cl5O	C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)O)Cl)Cl)Cl)Cl	YICLFMBHTHJFHZ-UHFFFAOYSA-N	No	6.6	341.875	0
9839171	Iodomisonidazole			C6H8IN3O3	C1=CN(C(=N1)[N+](=O)[O-])CC(CI)O	UORXEFUSRSSVJN-UHFFFAOYSA-N	No	0.6	296.961	0
17748682	Alcian green 2GX			C56H32CuN8	C1=CC=C(C=C1)C2=CC3=C(C=C2)C4=NC5=NC(=NC6=NC(=NC7=C8C=CC(=CC8=C([N-]7)N=C3[N-]4)C9=CC=CC=C9)C1=C6C=C(C=C1)C1=CC=CC=C1)C1=C5C=CC(=C1)C1=CC=CC=C1.[Cu+2]	SMDNACAZWPFODA-UHFFFAOYSA-N	Yes	NA	879.205	0
535717	6159-23-5			C5H9NO	CC1COC(=N1)C	BEQDKWKSUMQVMX-UHFFFAOYSA-N	No	0.2	99.068	0
54015279	methionine thiol			C5H11NO2S2	CSCCC(C(=O)OS)N	KVESNQVTZHBGCZ-UHFFFAOYSA-N	No	0.7	181.023	0
10067728	APN/CD13 Inhibitor			C17H10N2O8	C1=CC=C(C(=C1)C2=C(C(=O)C3=C(O2)C(=CC=C3)CC(=O)O)[N+](=O)[O-])[N+](=O)[O-]	QZDDFQLIQRYMBV-UHFFFAOYSA-N	No	2.5	370.044	0
439837	L-Sorbose 1P	C02888	HMDB0006797	C6H13O9P	C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O	ZKLLSNQJRLJIGT-OTWZMJIISA-N	No	-4.3	260.03	0
16129667	EINECS 215-807-5			C143H230N42O37S7	CCC(C)C1C(=O)NC(=C)C(=O)NC(C(=O)NC(CSCC(C(=O)N1)NC(=O)C(=CC)NC(=O)C(C(C)CC)N)C(=O)NC2C(SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(CCCCN)C(=O)NC4C(SCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC5C(SCC6C(=O)NC(C(=O)NC(CSC(C(C(=O)N6)NC(=O)C(NC5=O)C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC7=CN=CN7)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(=O)O)CC8=CN=CN8)C)C)C)CC(C)C	NVNLLIYOARQCIX-GSJOZIGCSA-N	No	-6.1	3352.549	0
17490	09/09/2620			C6H10Cl2N2O2	C(CNC(=O)CCl)NC(=O)CCl	BQUBHNCENTUVMP-UHFFFAOYSA-N	No	0.1	212.012	0
12720	Vinylacetylene			C4H4	C=CC#C	WFYPICNXBKQZGB-UHFFFAOYSA-N	No	1.3	52.031	0
101065487	CI-22			C63H113N3Na3O25P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNCCCCOC1(CC(C(C(O1)C(C(CO)OC2(CC(C(C(O2)C(C(CO)O)O)N=C(C)[O-])O)C(=O)O)O)N=C(C)[O-])O)C(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+].[Na+]	GTXULXDLHFGJDU-QOSBEPOKSA-K	Yes	NA	1411.709	0
14086017	Dichlorothioketene			C2Cl2S	C(=C(Cl)Cl)=S	CBUHXMKYLZDDFL-UHFFFAOYSA-N	No	2.6	125.91	0
119081407	Antimonyl tartrate			C8H4O12Sb2-2	C(C(C(=O)[O-])[O-])(C(=O)[O-])[O-].C(C(C(=O)[O-])[O-])(C(=O)[O-])[O-].[Sb+3].[Sb+3]	JFVMOLRNQCNLCH-IWZZCOQPSA-J	Yes	NA	535.778	-2
137235198	formylfolate			C20H19N7O7	C1=CC(=CC=C1C(=O)NC(CCC(=O)OC=O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	VIOCWWOOUYUPMA-ZDUSSCGKSA-N	No	-1	469.135	0
164697	Isoglutamine	C16673		C5H10N2O3	C(CC(=O)O)C(C(=O)N)N	AEFLONBTGZFSGQ-UHFFFAOYSA-N	No	-4.3	146.069	0
88983	(+)-Pentobarbital			C11H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	WEXRUCMBJFQVBZ-SSDOTTSWSA-N	No	2.1	226.132	0
129638205	99mtc-hl91			C14H30N4O2Tc	CC(=NO)C(C)(C)NCCCCNC(C)(C)C(=NO)C.[Tc]	YPXPGYNMCCRFAY-VELMOLJFSA-N	Yes	NA	384.144	0
185457	Betiatide	D03105		C15H17N3O6S	C1=CC=C(C=C1)C(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)O	VDPYMEBVIDZKMD-UHFFFAOYSA-N	No	-0.1	367.084	0
9798234	Z-321			C19H24N2O2S	C1CCN(C1)C(=O)C2CSCN2C(=O)CC3CC4=CC=CC=C4C3	GDOVFSONSLOIAK-KRWDZBQOSA-N	No	2.5	344.156	0
9919023	UNII-VE47C8J10O			C44H69N5O11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)N5C=NN=N5)C)O)C)OC)OC)C)C	HIEKJRVYXXINKH-ADVKXBNGSA-N	No	2.5	843.499	0
3086258	polyhematoporphyrin			C34H38N4O5	CCC1=C2C=C3C(=C(C(=CC4=NC(=CC5=NC(=CC(=C1C)N2)C(=C5CCC(=O)O)C)C(=C4C)CCC(=O)O)N3)C(C)O)C	JYLAITRQWJPNBC-UHFFFAOYSA-N	No	3.4	582.284	0
449178	glutamine hydroxamate			C5H10N2O4	C(CC(=O)NO)C(C(=O)O)N	YVGZXTQJQNXIAU-VKHMYHEASA-N	No	-4.4	162.064	0
3024111	1-(3-hydroxyphenyl)-2-(methylamino)ethanone			C9H11NO2	CNCC(=O)C1=CC(=CC=C1)O	BDLRAEZKFVYJPW-UHFFFAOYSA-N	No	1	165.079	0
5496641	ANALOGUE OF INDINAVIR			C37H49N5O4	CC(C1=CC=CC=C1)C(CC(CN2CCN(CC2C(=O)NC(C)(C)C)CC3=CN=CC=C3)O)C(=O)NC4C(CC5=CC=CC=C45)O	AITMPVIQUIXEST-FGUNTGOFSA-N	No	3.1	627.378	0
3146743	3-Phenylpyrrolidine			C10H13N	C1CNCC1C2=CC=CC=C2	PRRFFTYUBPGHLE-UHFFFAOYSA-N	No	1.7	147.105	0
242828	4-Fluoro-3-methylbenzoic acid			C8H7FO2	CC1=C(C=CC(=C1)C(=O)O)F	VOCCEVKUXUIHOI-UHFFFAOYSA-N	No	2.5	154.043	0
13981368	4-(Fluoromethyl)benzoic Acid			C8H7FO2	C1=CC(=CC=C1CF)C(=O)O	QADXJCSDQCVCIS-UHFFFAOYSA-N	No	2	154.043	0
464576	Curie pyridinone			C16H18N2O3S	CCC1=C(NC(=O)C(=C1SC2=CC(=CC(=C2)C)C)[N+](=O)[O-])C	HRXHKHXJYOIYON-UHFFFAOYSA-N	No	3.5	318.104	0
21584935	TITANIUM FERROCENE			C10H10Cl2Ti-2	C1C=CC=[C-]1.C1C=CC=[C-]1.Cl[Ti]Cl	IMYJOYAAVSFZMM-UHFFFAOYSA-L	Yes	NA	247.964	-2
70177	declopramide			C13H20ClN3O	CCN(CC)CCNC(=O)C1=CC(=C(C=C1)N)Cl	YEYAKZXEBSVURO-UHFFFAOYSA-N	No	1.7	269.129	0
298076	24613-06-7			C11H16N4O4	CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2	BMKDZUISNHGIBY-SSDOTTSWSA-N	No	-1.4	268.117	0
13462	3-NITROFLUORANTHENE	C14406		C16H9NO2	C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]	PIHGQKMEAMSUNA-UHFFFAOYSA-N	No	4.7	247.063	0
11425738	172529-94-1			C10H14ClN5O2	C1=NC2=C(N1CCC(CO)CO)N=C(N=C2Cl)N	FSJCDRZLIWVLEH-UHFFFAOYSA-N	No	-0.2	271.084	0
133741	SK&F 89124			C16H24N2O2	CCCN(CCC)CCC1=C2CC(=O)NC2=C(C=C1)O	PVIICBUWKXYFAA-UHFFFAOYSA-N	No	2.3	276.184	0
125904	Thyrsiferyl 23-acetate			C32H55BrO8	CC(=O)OC(C)(C)C1CCC(O1)(C)C(CCC(C)(C2CCC3C(O2)(CCC(O3)C4(CCC(C(O4)(C)C)Br)C)C)O)O	CFIPFJIKZAGWFH-WMYXADBDSA-N	No	4.2	646.308	0
197617	N-Hydroxymexiletine glucuronide			C17H25NO8	CC1=C(C(=CC=C1)C)OCC(C)NOC2C(C(C(C(O2)C(=O)O)O)O)O	XXMULGPNDWROEN-FHVJEIPNSA-N	No	-0.9	371.158	0
2734952	Aminoguanidine hemisulfate			C2H14N8O4S	C(=NN)(N)N.C(=NN)(N)N.OS(=O)(=O)O	VKGQPUZNCZPZKI-UHFFFAOYSA-N	Yes	NA	246.086	0
146375	FL 155			C24H27ClN2O3	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)NCCN3CCCCC3)C4=CC=CC=C4.Cl	VFNSJDVJRWEBNB-UHFFFAOYSA-N	Yes	NA	426.171	0
13267840	Reduced timiperone			C22H26FN3OS	C1CN(CCC1N2C3=CC=CC=C3NC2=S)CCCC(C4=CC=C(C=C4)F)O	KFXNCCWQIOAUHK-UHFFFAOYSA-N	No	4.2	399.178	0
208923	Ensaculin			C26H32N2O5	CC1=C(C(=O)OC2=CC(=C(C=C12)OCCCN3CCN(CC3)C4=CC=CC=C4OC)OC)C	FQELZLMTAPJJOL-UHFFFAOYSA-N	No	4.1	452.231	0
155529	Thietane, 2-propyl-			C6H12S	CCCC1CCS1	GQBLJZKBAFSDSX-UHFFFAOYSA-N	No	2.3	116.066	0
69314	2-Phenoxyacetamide			C8H9NO2	C1=CC=C(C=C1)OCC(=O)N	AOPRXJXHLWYPQR-UHFFFAOYSA-N	No	0.8	151.063	0
9857016	N-Dealkylated tolterodine		HMDB0013972	C19H25NO	CC1=CC(=C(C=C1)O)C(CCNC(C)C)C2=CC=CC=C2	CPLYUIYTJCFQJD-QGZVFWFLSA-N	No	4.4	283.194	0
9876510	L-362855			C57H70N10O8	CC(C1C(=O)NC(C(=O)NCCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)CC7=CC=CC=C7)O	CDHQUESZSCDTRS-CXGHXKFRSA-N	No	5.7	1022.538	0
60572	Losigame			C12H11ClO4	COC1=CC(=O)OC1C(C2=CC=CC=C2Cl)O	ICDNYWJQGWNLFP-UHFFFAOYSA-N	No	1.4	254.035	0
5284512	acetyldigitoxin	D06881	HMDB0014652	C43H66O14	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O	HPMZBILYSWLILX-UMDUKNJSSA-N	No	2.8	806.445	0
214598	2-(4-Biphenylylamino)nicotinic acid			C18H14N2O2	C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=C(C=CC=N3)C(=O)O	YUXOECFNMNNHOV-UHFFFAOYSA-N	No	4.4	290.106	0
69354	Methyl levulinate		HMDB0041602	C6H10O3	CC(=O)CCC(=O)OC	UAGJVSRUFNSIHR-UHFFFAOYSA-N	No	-0.1	130.063	0
134826809	Ac-Gly-Pro-Gln-Gly			C16H25N5O7	CC(=O)NCC(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NCC(=O)O	UGVDKSDTLUSCGG-QWRGUYRKSA-N	No	-2.9	399.175	0
100960002	Diacetyl guanfubase A			C28H35NO8	CC(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)OC(=O)C)OC(=O)C)OC(=O)C)C	LXTFQKBEYBJVFY-SYVYHQJCSA-N	No	1.7	513.236	0
7021352	1-Deoxy-1-nitro-D-mannitol			C6H13NO7	C(C(C(C(C(CO)O)O)O)O)[N+](=O)[O-]	HOFCJTOUEGMYBT-KVTDHHQDSA-N	No	-3.1	211.069	0
104777	1-Nitrosopyrene			C16H9NO	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N=O	KRCPDXFCTQIOPS-UHFFFAOYSA-N	No	4.4	231.068	0
128970	U-76074			C34H31N5O4	CCN(CC)C1=CC2=C(C=C1)C=C(O2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5CC6CC67C5=CC(=O)C8=C7C(=CN8)C	XHPVXGJAGWHKNR-GVWUWIDXSA-N	No	5.3	573.238	0
129630643	pgg-glucan			C36H62O31	C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3O)OCC4C(C(C(C(O4)O)O)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO)O)CO)O)O)O)O)O	KUMGPIKDDOQBGQ-FZTLJZMMSA-N	No	-11.1	990.328	0
73553	N-Benzyladriamycin			C34H35NO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NCC6=CC=CC=C6)O	XMCYNHRPENWNFK-BGBUPYQXSA-N	No	3.3	633.221	0
129721097	N-benzyladriamycinol			C34H35NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC(=C5OC)O)O)(C(=O)CO)O)NCC6=CC=CC=C6)O	AIUSBMBFKJGIKP-UQJCYSKFSA-N	No	2.9	649.216	0
130606	109628-27-5			C17H16N2O3S	CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OC)C=CC=N3	HKRNYOZJJMFDBV-UHFFFAOYSA-N	No	3	328.088	0
6913	2,4,6-TRIMETHYLANILINE	C19540		C9H13N	CC1=CC(=C(C(=C1)C)N)C	KWVPRPSXBZNOHS-UHFFFAOYSA-N	No	2.3	135.105	0
15301	Penta-1,3-diene			C5H8	CC=CC=C	PMJHHCWVYXUKFD-UHFFFAOYSA-N	No	2.4	68.063	0
54722125	Fe(3+)-Ascorbate			C6H7FeO6+2	C(C(C1C(=C(C(=O)O1)[O-])O)O)O.[Fe+3]	HOCQMXPUHOXSDR-RXSVEWSESA-M	Yes	NA	230.959	2
121232	Dihydronereistoxin			C7H15NO4S2	CN(C)C(CS)CS.C(=O)(C(=O)O)O	WRCRFKLCWDBILI-UHFFFAOYSA-N	Yes	NA	241.044	0
17748437	petrosaspongiolide m			C27H40O6	CC(=O)OC1C2CCC3C4(CCCC(C4CCC3(C2CC(O1)C5=CC(=O)OC5O)C)(C)C)C	RVWQZLJUVIFAOY-GQLPRRODSA-N	No	5.5	460.282	0
9914775	VPGPR Enterostatin		HMDB0003577	C23H40N8O6	CC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)N	QVZKZDOWTVQTPL-OVWQWFNUSA-N	No	-4.9	524.307	0
154005	DRF-2189			C20H18N2O3S	C1=CC=C2C(=C1)C=CN2CCOC3=CC=C(C=C3)CC4C(=O)NC(=O)S4	PCAZCAZVHLGDBA-UHFFFAOYSA-N	No	3.7	366.104	0
6917941	Ipidacrine hydrochloride hydrate	D09750		C12H19ClN2O	C1CCC2=C(C1)C(=C3CCCC3=N2)N.O.Cl	SBTIBNSPYUUNGA-UHFFFAOYSA-N	Yes	NA	242.119	0
214346	Coluracetam			C19H23N3O3	CC1=C(OC2=NC3=C(CCCC3)C(=C12)NC(=O)CN4CCCC4=O)C	PSPGQHXMUKWNDI-UHFFFAOYSA-N	No	2.4	341.174	0
68745	Tazofelone	D06013		C18H27NO2S	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NCS2	ILMMRHUILQOQGP-UHFFFAOYSA-N	No	5.1	321.176	0
73943	367-57-7			C5H5F3O2	CC(=O)CC(=O)C(F)(F)F	SHXHPUAKLCCLDV-UHFFFAOYSA-N	No	0.9	154.024	0
15294055	CHEMBL1672418			C21H21IN2O	CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3I	PYUYMBOKENEYDV-UHFFFAOYSA-N	No	5.5	444.07	0
72343	Hernandezine	C09461		C39H44N2O7	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC	FUZMQNZACIFDBL-KYJUHHDHSA-N	No	6.4	652.315	0
6442088	Ganoderenic Acid A			C30H42O7	CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O	OVUOUFPIPZJGME-HRKVNZLKSA-N	No	2.3	514.293	0
14608008	5'-deoxy-5'-fluorouridine			C9H11FN2O5	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O	JIWIXZJAAUQOCE-XVFCMESISA-N	No	-1.5	246.065	0
135410175	NOC 7			C5H14N4O2	CNCCCN(C)[N+](=NO)[O-]	BPBUJYBQUBMWDT-VQHVLOKHSA-N	No	0.4	162.112	0
5486198	Licostinel	D04728		C8H3Cl2N3O4	C1=C2C(=C(C(=C1Cl)Cl)[N+](=O)[O-])NC(=O)C(=O)N2	CHFSOFHQIZKQCR-UHFFFAOYSA-N	No	1.5	274.95	0
9918516	PAMAQUESIDE	D05344		C39H62O14	CC1CCC2(C(C3C(O2)CC4C3(CC(=O)C5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1	VWMZIGBYZQUQOA-QEEMJVPDSA-N	No	1.1	754.414	0
129628621	diacetyl acetoin			C8H12O4	CC(=O)CC(=O)C(C)(C(=O)C)O	MNJSZPPNVKIXQK-UHFFFAOYSA-N	No	-0.7	172.074	0
13662595	3-methyl-1H-indol-6-ol			C9H9NO	CC1=CNC2=C1C=CC(=C2)O	AXSWRCGZBWBXQD-UHFFFAOYSA-N	No	2.2	147.068	0
129723634	monoglucosylporphyrin			C26H24N4O5	C1=CC2=CC3=CC(=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2)C6C(C(C(C(O6)CO)O)O)O	NWJAXPKDJOXPCV-XGHLBVCRSA-N	No	1.4	472.175	0
129696861	hydroxychloroquinine			C20H23ClN2O3	COC1=CC2=C(C(=C(N=C2C=C1)Cl)O)C(C3CC4CCN3CC4C=C)O	ZDCXIYSFLDLCHO-MWCOSTITSA-N	No	4	374.14	0
159460	Cirsimarin			C23H24O11	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)OC	RETJLKUBHXTIGH-FZFRBNDOSA-N	No	1.2	476.132	0
21708997	trimethoxyindole			C11H13NO3	COC1=CC=CC2=C1C(=C(N2)OC)OC	UMZWUNCRVVJFQE-UHFFFAOYSA-N	No	2.3	207.09	0
464140	CT-2576			C26H47N5O3	CCCCCCCCNCC(CCCCCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O	BDKVACCVHNPPIG-UHFFFAOYSA-N	No	5.9	477.368	0
53826848	1,4-di-isopropylquinol			C12H20O2	CC(C)C1(C=CC(C=C1)(C(C)C)O)O	FZROWFDYKKXVJH-UHFFFAOYSA-N	No	2.3	196.146	0
130468	N-acetyl-4-O-acetylneuraminic acid			C13H21NO10	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)OC(=O)C	LVBIMVQYUKOENY-XAGGSGLKSA-N	No	-2.9	351.117	0
129674796	N-glycolyl-4-O-acetylneuraminic acid			C13H21NO11	CC(=O)OC1CC(OC(C1NC(=O)CO)C(C(CO)O)O)(C(=O)O)O	XGWNWUZLPNFYOU-AKEWWUJNSA-N	No	-3.5	367.111	0
21774960	cacospongionolide			C25H36O4	CC1CCC23CC2(CCCC3C1(C)CCC4=CCC(OC4)C5=CC(=O)OC5O)C	FPUWYDSKOKLTDH-FRMRWZTPSA-N	No	5	400.261	0
177253	cacospongionolide B			C25H36O4	CC1CCC2(C(C1(C)CCC3=CCC(OC3)C4=CC(=O)OC4O)CCCC2=C)C	CVAZWHZRZNYCOV-PFSASVHRSA-N	No	4.7	400.261	0
11883	3,4-DINITROTOLUENE			C7H6N2O4	CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]	INYDMNPNDHRJQJ-UHFFFAOYSA-N	No	2.1	182.033	0
165714	Formaldehyde, mixt. with hydrogen peroxide			CH4O3	C=O.OO	MVDDKFXFPMDCSM-UHFFFAOYSA-N	Yes	NA	64.016	0
19076	Dimic			C14H12Cl2	CC(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl	KTEARTXATWOYDB-UHFFFAOYSA-N	No	5.6	250.032	0
101733315	carbamoylsulfonate			CH2NO4S	C(=O)(N)OS(=O)[O]	AVHBCMBIUIBDKF-UHFFFAOYSA-N	No	-0.9	123.97	0
68231	Actinidine	C09910		C10H13N	CC1CCC2=C(C=NC=C12)C	ZHQQRIUYLMXDPP-ZETCQYMHSA-N	No	2.4	147.105	0
15054223	2-hydroxymethyl-1-methylnaphthalene			C12H12O	CC1=C(C=CC2=CC=CC=C12)CO	CAZAKZQHCQEODF-UHFFFAOYSA-N	No	3.1	172.089	0
7058	2-NAPHTHALENETHIOL		HMDB0029689	C10H8S	C1=CC=C2C=C(C=CC2=C1)S	RFCQDOVPMUSZMN-UHFFFAOYSA-N	No	3.7	160.035	0
11534	BROMOACETONITRILE			C2H2BrN	C(C#N)Br	REXUYBKPWIPONM-UHFFFAOYSA-N	No	0.8	118.937	0
23524	HEPTACOSANOIC ACID		HMDB0002063	C27H54O2	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	VXZBFBRLRNDJCS-UHFFFAOYSA-N	No	12.3	410.412	0
14150341	3,3'-Diheptyloxacarbocyanine iodide			C31H41IN2O2	CCCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCCC.[I-]	ANJZLSIIEGUCQL-UHFFFAOYSA-M	Yes	NA	600.221	0
129681819	2-(4-isothiocyanatobenzyl)-6-methyl-diethylenetriamine pentaacetic acid			C23H40N4O10S	CC(CNCC(CC1=CC=C(C=C1)N=C=S)N)N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O	PKRPRLHWPRXHMK-UHFFFAOYSA-N	Yes	NA	564.247	0
5284553	Erythritol tetranitrate	D04051	HMDB0015551	C4H6N4O12	C(C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	SNFOERUNNSHUGP-ZXZARUISSA-N	No	1.4	301.998	0
6253889	N-butyl-7H-purine-6-sulfonamide			C9H13N5O2S	CCCCNS(=O)(=O)C1=NC=NC2=C1NC=N2	FYSVMYRSCAWZBS-UHFFFAOYSA-N	No	0.7	255.079	0
20848874	Aminophylline dihydrate			C16H28N10O6	CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N.O.O	FXNJPZOEDHBGEY-UHFFFAOYSA-N	Yes	NA	456.219	0
16130439	GEM91			C237H310N72O131P24S24	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)O	MTLZEBXFKNNOHO-UHFFFAOYSA-N	No	-8.5	7774.683	0
10358690	Adenosine, N-cyclobutyl-			C14H19N5O4	C1CC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	LDCLWBBQUVOXBH-IDTAVKCVSA-N	No	0.5	321.144	0
463722	CHEMBL2113430			C17H25N5O4	C1CCCC(CC1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	LVRXGPGFWBAHOI-LSCFUAHRSA-N	No	2	363.191	0
69375227	n6-sulfophenyladenosine			C16H17N5O7S	C1=CC=C(C=C1)C2(C(C(C(O2)CO)O)O)N3C=NC4=C3N=CN=C4NS(=O)(=O)O	FWBUINCZPAXKKC-XNIJJKJLSA-N	No	-1.3	423.085	0
9816781	5'-Amino-5'-deoxyadenosine			C10H14N6O3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CN)O)O	GVSGUDGNTHCZHI-KQYNXXCUSA-N	No	-1.3	266.113	0
85040020	1-[3-(3-pyridyl)-acryloyl]-2-pyrrolidinone hydrochloride			C12H13ClN2O2	C1CC(=O)N(C1)C(=O)C=CC2=CN=CC=C2.Cl	JYPXPKYXTLVVIW-UHFFFAOYSA-N	Yes	NA	252.067	0
136674228	CMT-5			C20H19N3O6	CC1(C2CC3CC(=O)C(=C(C3(C4=C2C(=NN4)C5=C1C=CC=C5O)O)O)C(=O)N)O	MEIXIYZJLFGSON-KBKZQPOHSA-N	No	-0.3	397.127	0
11525	4-METHYLCYCLOHEXANONE		HMDB0031540	C7H12O	CC1CCC(=O)CC1	VGVHNLRUAMRIEW-UHFFFAOYSA-N	No	1.4	112.089	0
3047810	Panamesine			C23H26N2O6	COC1=CC=C(C=C1)N2CC(OC2=O)CN3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O	NINYZUDVKTUKIA-IBGZPJMESA-N	No	2.5	426.179	0
23674512	Ertapenem sodium	D04049		C22H24N3NaO7S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)O)C(C)O.[Na+]	ZXNAQFZBWUNWJM-HRXMHBOMSA-M	Yes	NA	497.123	0
4705	153436-54-5			C16H14BrN3O2	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC	LSPANGZZENHZNJ-UHFFFAOYSA-N	No	4	359.027	0
5527	Benzoic acid, 2-[[3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]amino]-			C18H17NO5	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC	NZHGWWWHIYHZNX-UHFFFAOYSA-N	No	3.2	327.111	0
98567	5'-N-methylcarboxamidoadenosine			C11H14N6O4	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	PLYRYAHDNXANEG-QMWPFBOUSA-N	No	-1.1	294.108	0
10369398	ED-551			C26H20N2O10	C1=CC2=C(C(=C1)O)NC3=C4C(=C5C(=C23)C(=O)OC5=O)C6=C(N4C7C(C(C(C(O7)CO)O)O)O)C(=CC=C6)O	QXKTYTPCXRKYSK-HMEBCMRKSA-N	No	1.2	520.112	0
10462699	ED-594			C33H30N4O16	C1=CC2=C(C(=C1)O)N(C3=C4C(=C5C(=C23)C(=O)N(C5=O)NC=O)C6=C(N4)C(=CC=C6)OC7C(C(C(C(O7)C(=O)O)O)O)O)C8C(C(C(C(O8)CO)O)O)O	FSEPVVMERYDPRB-ZLNMQOEFSA-N	No	-1.2	738.166	0
11765369	ED-595			C32H30N4O15	C1=CC2=C(C(=C1)O)N(C3=C4C(=C5C(=C23)C(=O)N(C5=O)N)C6=C(N4)C(=CC=C6)OC7C(C(C(C(O7)C(=O)O)O)O)O)C8C(C(C(C(O8)CO)O)O)O	IOIPZWCGTLWXQE-VGUMWYLRSA-N	No	-3.7	710.171	0
1489	4-(2,4-Dichlorophenoxy)butanoic acid	C14404		C10H10Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O	YIVXMZJTEQBPQO-UHFFFAOYSA-N	No	3.5	248.001	0
89809723	2,3-Pristenic acid			C19H36O2	CC(C)CCCC(C)CCCC(C)CCC=C(C)C(=O)O	ROQHIGLWALPIAF-NBVRZTHBSA-N	No	7.6	296.272	0
71346921	3-Hydroxypristanic acid		HMDB0061651	C19H38O3	CC(C)CCCC(C)CCCC(C)CCC(C(C)C(=O)O)O	QYCJOLFDFWRUFH-UHFFFAOYSA-N	No	6.6	314.282	0
70788953	3-oxopristanic acid			C19H36O3	CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)O	MVYSUTIAAQDMGB-UHFFFAOYSA-N	No	6.7	312.266	0
5282386	Xylometazoline hydrochloride	D00757		C16H25ClN2	CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C.Cl	YGWFCQYETHJKNX-UHFFFAOYSA-N	Yes	NA	280.171	0
129685811	c5-ohp			C18H36N2O8Pt	CCCCC(=O)O.CCCCC(=O)O.C1CCC(C(C1)N)N.C(=O)(C(=O)O)O.[Pt]	KYICPRAIDRQGSI-NDSUJOINSA-N	Yes	NA	603.212	0
129726026	distearoyl-2-oleoyl glycerol			C57H108O6	CCCCCCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCC=CCCCCCCCC)O	OFEZEFBDGWCWJB-IKPAITLHSA-N	No	22.7	888.815	0
9643	1,2-Dichlorohexafluorocyclobutane			C4Cl2F6	C1(C(C(C1(F)Cl)(F)Cl)(F)F)(F)F	LMHAGAHDHRQIMB-UHFFFAOYSA-N	No	3.2	231.928	0
135413496	Balsalazide Disodium			C17H13N3Na2O6	C1=CC(=CC=C1C(=O)NCCC(=O)[O-])N=NC2=CC(=C(C=C2)[O-])C(=O)O.[Na+].[Na+]	CKMOQBVBEGCJGW-UHFFFAOYSA-L	Yes	NA	401.06	0
135414247	150399-21-6	D02715		C17H17N3Na2O8	C1=CC(=CC=C1C(=O)NCCC(=O)[O-])N=NC2=CC(=C(C=C2)[O-])C(=O)O.O.O.[Na+].[Na+]	XDCNKOBSQURQOZ-UHFFFAOYSA-L	Yes	NA	437.081	0
101380	4-(2-Anthryl)butanoic acid			C18H16O2	C1=CC=C2C=C3C=C(C=CC3=CC2=C1)CCCC(=O)O	AEUBCEDJMLUFGL-UHFFFAOYSA-N	No	4.3	264.115	0
129848608	diamino biguanide			C2H9N7	C(=NC(=NN)N)(N)NN	XBDARIKTVRSVOL-UHFFFAOYSA-N	No	-2.4	131.092	0
96170	1,4-Dioxane-2,3-diol			C4H8O4	C1COC(C(O1)O)O	YLVACWCCJCZITJ-UHFFFAOYSA-N	No	-1.3	120.042	0
3060942	C 1998			C19H32ClNO2	CCC(C)C(C1=CC=CC=C1)C(=O)OCCCN(CC)CC.Cl	ZDVVRNMAYCCDDV-UHFFFAOYSA-N	Yes	NA	341.212	0
156390	UNII-15X32OGO88			C20H28N2O5	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O.C(CCN)CC(C(=O)O)N	YZESAGKBHWTAET-LMECJBHSSA-N	Yes	NA	376.2	0
3080852	Diflunisal glucuronide ether			C19H16F2O9	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O	RBZXVQOCMCPTHC-KSPMYQCISA-N	No	1.4	426.076	0
22223284	7-Methoxycoumarin-3-carbonyl azide			C11H7N3O4	COC1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)N=[N+]=[N-]	KIPIRQVNIGOHCO-UHFFFAOYSA-N	No	2.9	245.044	0
13799117	113640-41-8			C13H22N2	CCN(CC)CCC(C1=CC=CC=C1)N	KSAIKFIIHCKXGT-UHFFFAOYSA-N	No	1.9	206.178	0
162439	1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-5-(2-(methylamino)ethyl)-, monohydrochloride			C19H23ClN2O3S	CNCCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC.Cl	WRRTVAXYYSGAOT-UHFFFAOYSA-N	Yes	NA	394.112	0
3037308	Abaperidone			C25H25FN2O5	C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCOC4=CC5=C(C=C4)C(=O)C(=CO5)CO	ICAXEUYZCLRXKY-UHFFFAOYSA-N	No	3.7	452.175	0
471078	NSC661056			C23H37N5O6	CCCCCCCCCCOCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]	GGYSCIXNLYPQCO-XUVXKRRUSA-N	No	4.9	479.274	0
456108	NSC680414			C35H55N8O11P	CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2CC(C(O2)CO)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-]	ZWJKQEGZOCDDKU-SJGMKDMWSA-N	No	5.3	794.373	0
474818	[hydroxy-[(2r)-2-hydroxy-3-octadecoxy-propoxy]phosphoryl]formic acid			C22H45O7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(C(=O)O)O)O	GAFZNPFBBZXJCW-OAQYLSRUSA-N	No	6.9	452.29	0
322353	3-Amino-2-hydroxypyridine			C5H6N2O	C1=CNC(=O)C(=C1)N	VTSFNCCQCOEPKF-UHFFFAOYSA-N	No	-0.3	110.048	0
62933	Timolol hemihydrate	D00378		C26H50N8O7S2	CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O.O	TWBNMYSKRDRHAT-RCWTXCDDSA-N	Yes	NA	650.324	0
5354042	Ostreogrycin a			C28H35N3O7	CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	DAIKHDNSXMZDCU-RLJJXFIZSA-N	No	2.5	525.248	0
23679051	323194-76-9			C4H8NNaO5	C(C(C(=O)[O-])N)C(=O)O.O.[Na+]	PPTHNBYUFXSJPS-JIZZDEOASA-M	Yes	NA	173.03	0
91468	(+)-Isopilocarpine			C11H16N2O2	CCC1C(COC1=O)CC2=CN=CN2C	QCHFTSOMWOSFHM-WCBMZHEXSA-N	No	1.1	208.121	0
3035051	Isopilocarpinic acid			C11H18N2O3	CCC(C(CC1=CN=CN1C)CO)C(=O)O	WJRPDGADPABWOY-WCBMZHEXSA-N	No	0	226.132	0
9796631	rac 5-Hydroxy Propentofylline			C15H24N4O3	CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C)O	CERFGCPAKWKZEK-UHFFFAOYSA-N	No	1.2	308.185	0
128535	Hydroxypropentofylline			C15H22N4O4	CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C)O	HNFYOKRWFUQBIE-UHFFFAOYSA-N	No	-0.4	322.164	0
15664038	ethylene glycol glycolate			C4H8O4	C(COC(=O)CO)O	WBVXRNIPAILLQM-UHFFFAOYSA-N	No	-1.2	120.042	0
10154340	1,2-Naphthalenedicarboxaldehyde			C12H8O2	C1=CC=C2C(=C1)C=CC(=C2C=O)C=O	WMPJPAMWRAOQSU-UHFFFAOYSA-N	No	2.1	184.052	0
127523	UNII-8Y5JDG542Y			C14H14O2S	CC1=C(SC=C1)C2=CC=C(C=C2)C(C)C(=O)O	DTOPKPBTCXKNFF-SNVBAGLBSA-N	No	3.7	246.071	0
444912	Elinafide			C31H28N4O4	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCNCCCNCCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O	QUNOQBDEVTWCTA-UHFFFAOYSA-N	No	3.6	520.211	0
636391	Olanexidine			C17H27Cl2N5	CCCCCCCCN=C(N)NC(=NCC1=CC(=C(C=C1)Cl)Cl)N	ZZQMUJGZCZTLQD-UHFFFAOYSA-N	No	4.7	371.164	0
636390	Olanexidine hydrochloride hydrate	D01857		C34H58Cl6N10O	CCCCCCCCN=C(N)NC(=NCC1=CC(=C(C=C1)Cl)Cl)N.CCCCCCCCN=C(N)NC(=NCC1=CC(=C(C=C1)Cl)Cl)N.O.Cl.Cl	PMKCJSVTNJUCGR-UHFFFAOYSA-N	Yes	NA	834.29	0
22675591	glyoxal-lysine			C8H16N2O4	C(CCN)CC(C(=O)O)N.C(=O)C=O	CMCHYEHTSLLPIS-UHFFFAOYSA-N	Yes	NA	204.111	0
46878529	CHEBI:59965			C15H27N4O4+	C1=C[N+](=CN1CCCCC(C(=O)O)N)CCCCC(C(=O)O)N	MOISNZWLLXDVFT-STQMWFEESA-O	No	-5	327.203	1
4534086	NCGC00025073-01			C16H17N3O3S	C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]	UMJUNUMSJDTYTM-UHFFFAOYSA-N	No	3.4	331.099	0
1243054	ML335			C15H14Cl2N2O3S	CS(=O)(=O)NC1=CC=C(C=C1)C(=O)NCC2=C(C=C(C=C2)Cl)Cl	RDFIQTZRJRVFHK-UHFFFAOYSA-N	No	2.9	372.01	0
536765	Chromogen III			C8H11NO4	CC(=O)NC1=COC(=C1)C(CO)O	JWCVBJMJHVJZML-UHFFFAOYSA-N	No	-1.3	185.069	0
22635083	THF toluene			C11H16O	CC1=CC=CC=C1.C1CCOC1	GNWXVOQHLPBSSR-UHFFFAOYSA-N	Yes	NA	164.12	0
12354	1,5-Diiodopentane			C5H10I2	C(CCI)CCI	IAEOYUUPFYJXHN-UHFFFAOYSA-N	No	4.1	323.887	0
6328649	Methylsilicon			CH3Si	C[Si]	NCWQJOGVLLNWEO-UHFFFAOYSA-N	No	NA	43	0
2014	1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA			C14H13ClN4O	C1=CC(=CC=C1C(=N)N)NC(=O)NC2=CC=C(C=C2)Cl	HQWKMDKTTCPCMQ-UHFFFAOYSA-N	No	2.1	288.078	0
135659015	2'-Cdg			C11H15N5O3	C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N	ZEKJSNVOQKQOFO-LYFYHCNISA-N	No	-1.2	265.117	0
126615	N-0861			C13H17N5	CN1C=NC2=C1N=CN=C2NC3CC4CCC3C4	MTQYIGCUBBMQCJ-KXUCPTDWSA-N	No	2.4	243.148	0
65927	Tulopafant			C25H19N3O2S	C1C2=C(C=CN2C(S1)C3=CN=CC=C3)C(=O)NC4=CC=CC(=C4)C(=O)C5=CC=CC=C5	PQQFNXGONTVQLM-UHFFFAOYSA-N	No	3.8	425.12	0
5191	SDZ-205557			C14H21ClN2O3	CCN(CC)CCOC(=O)C1=CC(=C(C=C1OC)N)Cl	FFNWMBDISAYHDC-UHFFFAOYSA-N	No	3.2	300.124	0
3080578	Varanic acid			C27H46O6	CC(CCC(C(C)C(=O)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	FAYYTQMQTAKHRM-QDVPYJSNSA-N	No	3.9	466.329	0
132152	138400-06-3			C10H10N2O2S	C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCS	GRNHLFULJDXJKR-UHFFFAOYSA-N	No	0.9	222.046	0
16760624	9,11-Dideoxy-9alpha,11alpha-methanoepoxyprostaglandin F2alpha			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O	LQANGKSBLPMBTJ-WKSHRDMKSA-N	No	3.9	350.246	0
6438332	methanandamide			C23H39NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO	SQKRUBZPTNJQEM-ZKWNWVNESA-N	No	5.8	361.298	0
6439232	Linetastine	D09850		C35H40N2O6	CCOC(=O)OC1=C(C=C(C=C1)C=CC=CC(=O)NCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)OC	LUOUCHOLMUUZBO-SVSXJNCISA-N	No	6.4	584.289	0
242487	3beta-Hydroxy-5-androsten-16-one	C15335		C19H28O2	CC12CCC3C(C1CC(=O)C2)CC=C4C3(CCC(C4)O)C	IHHKCVMULSSIQO-RHNZQBAGSA-N	No	3.3	288.209	0
10154113	dithiopyridine			C5H5NS2	C1=CNC(=S)C(=C1)S	CYWHLOXWVAWMFO-UHFFFAOYSA-N	No	1.2	142.986	0
87079834	benzocycloheptapyridine			C14H11N	C1=CC=C2C(=CC=C3C2=CC=CN3)C=C1	XYNHQVIVVBWVAG-UHFFFAOYSA-N	No	2.9	193.089	0
13648	1,2-Diaminonaphthalene			C10H10N2	C1=CC=C2C(=C1)C=CC(=C2N)N	NTNWKDHZTDQSST-UHFFFAOYSA-N	No	1.8	158.084	0
12313355	picrasin B	C17050		C21H28O6	CC1CC(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)O	GESOKLRVLMVNMO-WCAPFRRUSA-N	No	1.6	376.189	0
1310	1-aminocyclopentane-1,3-dicarboxylic acid			C7H11NO4	C1CC(CC1C(=O)O)(C(=O)O)N	YFYNOWXBIBKGHB-UHFFFAOYSA-N	No	-3.2	173.069	0
122018	dysprosium DTPA			C14H18DyN3Na2O10	C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Dy+3]	MOFPHFUGHSLAIR-UHFFFAOYSA-I	Yes	NA	598.008	0
470550	DMP-850			C34H35N5O3	C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC=CC=C3)CC4=CC5=C(C=C4)NN=C5N)CC6=CC=CC=C6)O)O	NTWKGLJNQAZSHF-ZRTHHSRSSA-N	No	4.6	561.274	0
470551	DMP-851			C31H37N5O3	CCCCN1C(C(C(C(N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5	CGEJBZXGNPASAG-GKQHHHCTSA-N	No	4.3	527.29	0
66591041	tetrahydroisoquinolone			C9H11NO	C1CNC(=O)C2=CC=CCC21	NTNKZGHUNBWBBV-UHFFFAOYSA-N	No	1.1	149.084	0
91825659	CHEBI:85610			C6H20Cl2N2O2Pt	C1CCC(CC1)N.N.O.O.Cl[Pt]Cl	RCRLUIZZJCBGMC-UHFFFAOYSA-L	Yes	NA	417.055	0
10329	2,3-DIHYDROBENZOFURAN		HMDB0013815	C8H8O	C1COC2=CC=CC=C21	HBEDSQVIWPRPAY-UHFFFAOYSA-N	No	2.1	120.058	0
66340	2-Bromotetradecanoic acid			C14H27BrO2	CCCCCCCCCCCCC(C(=O)O)Br	GBBKJNDQLLKTCX-UHFFFAOYSA-N	No	6.7	306.119	0
9833407	Desmopressin acetate			C48H68N14O14S2	CC(=O)O.C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	MLSVJHOYXJGGTR-IFHOVBQLSA-N	Yes	NA	1128.448	0
44412	Dichloropropanol			C3H6Cl2O	CCC(O)(Cl)Cl	XEPXTKKIWBPAEG-UHFFFAOYSA-N	No	1.7	127.98	0
10428784	pGlu-His-Pro amide			C16H21N5O5	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)O	ITYONPBTNRIEBA-SRVKXCTJSA-N	No	-1.8	363.154	0
100925534	SP/W-5186			C14H24N3O8S+	CCOC(=O)C(CSC(=O)CNC(=O)C)NC(=O)C(C)(C)CO[N+](=O)O	DOSFTSQUOJPABW-JTQLQIEISA-O	No	0.3	394.128	1
121514022	stearoyl vanillylamide			C26H44NO3-	CCCCCCCCCCCCCCCCCC(=NCC1=CC(=C(C=C1)O)OC)[O-]	SBFFPOWNFONUBK-UHFFFAOYSA-M	No	10.2	418.332	-1
129630371	ethylestradiol			C20H28O2	CCC1=C2C3CCC4(C(C3CCC2=CC(=C1)O)CCC4O)C	YCJQMDHJBBSFRP-NSOKGPEJSA-N	No	4.8	300.209	0
449346	n-propyl-tartramic acid			C7H13NO5	CCCNC(=O)C(C(C(=O)O)O)O	LNEZKQHJUNIZIS-RFZPGFLSSA-N	No	-1.2	191.079	0
65680	Zabiciprilat			C21H28N2O5	CC(C(=O)N1C2CCC(C1C(=O)O)CC2)NC(CCC3=CC=CC=C3)C(=O)O	HBZJVGFXZTUXNI-XMQLQKOFSA-N	No	0.7	388.2	0
440514	20-hydroxyleukotriene B4			C20H32O5	C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO	PTJFJXLGRSTECQ-RTBURBONSA-N	No	2.5	352.225	0
129817137	vanadium diascorbate			C12H16O12V	C(C(C1C(=C(C(=O)O1)O)O)O)O.C(C(C1C(=C(C(=O)O1)O)O)O)O.[V]	UBRBLWDKDOHITF-ZZMNMWMASA-N	Yes	NA	403.008	0
605723	Ethyl 5-bromothiophene-2-carboxylate			C7H7BrO2S	CCOC(=O)C1=CC=C(S1)Br	PZNHMXAOMDQLLE-UHFFFAOYSA-N	No	3.2	233.935	0
4241466	4-Pentylbicyclo[2.2.2]octane-1-carboxylic acid			C14H24O2	CCCCCC12CCC(CC1)(CC2)C(=O)O	IAQHPZFALQQESM-UHFFFAOYSA-N	No	4.6	224.178	0
24197	DIETHYL MALATE		HMDB0040220	C8H14O5	CCOC(=O)CC(C(=O)OCC)O	VKNUORWMCINMRB-UHFFFAOYSA-N	No	0.1	190.084	0
198790	PD 144872			C8H14Br2N4O3	C1=CN(C(=N1)[N+](=O)[O-])CC(CNCCBr)O.Br	XPBJPGMCFKYBBV-OGFXRTJISA-N	Yes	NA	373.941	0
9822722	CHEMBL321634			C24H28N2O4	CCCNC(CC1=CC=C(C=C1)OCCC2=C(OC(=N2)C3=CC=CC=C3)C)C(=O)O	RDGUFKZGMLPVHL-QFIPXVFZSA-N	No	2.4	408.205	0
3057474	H 676			C15H23Cl2N	CC(C)CC(C1=CC=C(C=C1)Cl)N2CCCC2.Cl	BNDCLXCUNKEPPY-UHFFFAOYSA-N	Yes	NA	287.121	0
66001	Nicanartine			C23H33NO2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCCOCC2=CN=CC=C2	YNBBIPPQHYZTQF-UHFFFAOYSA-N	No	5.8	355.251	0
53954	V 317			C15H25ClN2O	CC[NH+](CC)CC(=O)N(C)C1=C(C=CC=C1C)C.[Cl-]	VYIOTRUSDMAFNL-UHFFFAOYSA-N	Yes	NA	284.166	0
86296	Mepanipyrim	C10919		C14H13N3	CC#CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	CIFWZNRJIBNXRE-UHFFFAOYSA-N	No	3.3	223.111	0
458006	Breflate			C20H31NO5	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)OC(=O)CN(C)C	ZZWKZQDOSJAGGF-UHFFFAOYSA-N	No	2.7	365.22	0
134747	Barium methacrylate			C8H10BaO4	CC(=C)C(=O)[O-].CC(=C)C(=O)[O-].[Ba+2]	DIPCOVJHNPLQRI-UHFFFAOYSA-L	Yes	NA	307.963	0
16078938	8-AHA-cAMP			C16H26N7O6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3NCCCCCCN)O)OP(=O)(O1)O	WCWLOZYNRVLFOG-SDBHATRESA-N	No	-4	443.168	0
16211489	Samarium(III) chloride hexahydrate			Cl3H12O6Sm	O.O.O.O.O.O.Cl[Sm](Cl)Cl	TXVNDKHBDRURNU-UHFFFAOYSA-K	Yes	NA	364.89	0
9883877	tks159			C15H22ClN3O3	CCN1CC(CC1CO)NC(=O)C2=CC(=C(C=C2OC)N)Cl	DXCDZNHWSCWICI-UWVGGRQHSA-N	No	1.1	327.135	0
56008	Fareston			C32H36ClNO8	CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	IWEQQRMGNVVKQW-UHFFFAOYSA-N	Yes	NA	597.213	0
56927935	P-factor			C128H182N34O37	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)N5CCCC5C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(C(C)O)N	LUNBMBVWKORSGN-TYEKWLQESA-N	No	-8.4	2788.344	0
118919	36148-59-1			C26H33N3Zn+4	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)[N+](C)(C)C.[Zn+2]	ZHTRMYYFVSMTOF-UHFFFAOYSA-N	Yes	NA	451.197	4
129664247	ms-180			C25H32ClN3O5	[HH].CCOC(=O)CC1CC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=N)N4CCOCC4)OC1.Cl	OJDIWVBUPWIPQQ-RMRYJAPISA-N	Yes	NA	489.203	0
65578	Oxalyl chloride			C2Cl2O2	C(=O)(C(=O)Cl)Cl	CTSLXHKWHWQRSH-UHFFFAOYSA-N	No	1.7	125.928	0
197019	3-Deoxyaconitine			C34H47NO10	CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)COC	PHASMOUKYDUAOZ-XZDZMDMRSA-N	No	1.3	629.32	0
11126384	1H-indazole-5-carbonitrile			C8H5N3	C1=CC2=C(C=C1C#N)C=NN2	YGBYVNQFNMXDJM-UHFFFAOYSA-N	No	1.9	143.048	0
257223	N-benzoyl-2-methylalanine			C11H13NO3	CC(C)(C(=O)O)NC(=O)C1=CC=CC=C1	AXAMLHJXUICVAY-UHFFFAOYSA-N	No	1.4	207.09	0
61948	1,2-Dibromo-2,4-dicyanobutane			C6H6Br2N2	C(CC(CBr)(C#N)Br)C#N	DHVLDKHFGIVEIP-UHFFFAOYSA-N	No	1.4	265.888	0
12685	DIETHYL METHYLPHOSPHONATE			C5H13O3P	CCOP(=O)(C)OCC	NYYLZXREFNYPKB-UHFFFAOYSA-N	No	0.4	152.06	0
566275	Phosphonic acid, methyl-, ethyl 1-methylethyl ester			C6H15O3P	CCOP(=O)(C)OC(C)C	WTROTLSCVGMDKH-UHFFFAOYSA-N	No	0.6	166.076	0
102438649	EPMPC			C40H81NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(CO[P+]([O-])(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	CMMWAZQPRFZAPK-UHFFFAOYSA-N	No	13.4	734.57	1
479655	Tak-187			C23H20F6N6O3	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=O)N(C=N3)C4=CC=C(C=C4)OCC(C(F)F)(F)F	CBHTUKXHISWMTH-JLCFBVMHSA-N	No	3.6	542.15	0
3034756	(S,S)-Formoterol			C19H24N2O4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	BPZSYCZIITTYBL-ORAYPTAESA-N	No	1.8	344.174	0
129717316	uranium peroxide hydrate			H5O5U-	O.OO.O[O-].[U]	URXAINSOCFVYRX-UHFFFAOYSA-M	Yes	NA	323.064	-1
60957	Xemilofiban			C18H22N4O4	CCOC(=O)CC(C#C)NC(=O)CCC(=O)NC1=CC=C(C=C1)C(=N)N	ZHCINJQZDFCSEL-CYBMUJFWSA-N	No	-0.4	358.164	0
6915944	cefdinir	"C08110;D00917"	HMDB0014675	C14H13N5O5S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	RTXOFQZKPXMALH-GHXIOONMSA-N	No	0	395.036	0
18380	2-(4-nonylphenoxy)acetic acid			C17H26O3	CCCCCCCCCC1=CC=C(C=C1)OCC(=O)O	NISAHDHKGPWBEM-UHFFFAOYSA-N	No	6.1	278.188	0
147808	Duocarmycin B2			C26H26BrN3O8	CC1(C(=O)C2=C3C(CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CBr)C(=O)OC	UQPQXFUURNIVNJ-MZHQLVBMSA-N	No	3.4	587.09	0
159756	Terephthalamidine			C8H10N4	C1=CC(=CC=C1C(=N)N)C(=N)N	UNMMLGAPDZGRJJ-UHFFFAOYSA-N	No	-0.8	162.091	0
181449	DMP-565			C31H52O3	CC(C)CCCC(C)C1COC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C(C=C)O	KIOUIMVIZXYLFV-BRFIBAHXSA-N	No	7	472.392	0
19964285	2-methylaminochroman			C10H13NO	CNC1CCC2=CC=CC=C2O1	CSRUYHPJWRTHKB-UHFFFAOYSA-N	No	2	163.1	0
11596	Butyl carbamate			C5H11NO2	CCCCOC(=O)N	SKKTUOZKZKCGTB-UHFFFAOYSA-N	No	0.8	117.079	0
9577986	Sibrafiban	D05834		C20H28N4O6	CCOC(=O)COC1CCN(CC1)C(=O)C(C)NC(=O)C2=CC=C(C=C2)C(=NO)N	WBNUCLPUOSXSNJ-ZDUSSCGKSA-N	No	1	420.201	0
19783015	aminoquinone			C6H5NO2	C1=CC(=O)C(=CC1=O)N	IHXKXSJKLJZXKZ-UHFFFAOYSA-N	No	-0.1	123.032	0
3759702	143248-47-9			C10H11NO3	C1N(C(=O)C2=CC=CC=C2O1)CCO	OCGPULOAWIAZQS-UHFFFAOYSA-N	No	0.5	193.074	0
10374600	5651-40-1			C8H7NO2	C1NC(=O)C2=CC=CC=C2O1	YBYIZRPBXCCDQW-UHFFFAOYSA-N	No	1	149.048	0
133398	f-Met-leu-phe-phe			C30H40N4O6S	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CCSC)NC=O	PJENNOWAVBNNNE-CQJMVLFOSA-N	No	2.9	584.267	0
9795793	SCHEMBL5574408			C16H13N3	C1=CC=C2C(=C1)C3=C(N2)C=C(C=C3)CC4=CN=CN4	SHWQRVBJVFBWGP-UHFFFAOYSA-N	No	3.5	247.111	0
17760694	ym116			C16H16ClN3O	C1=CC=C2C(=C1)C3=C(N2)C=C(C=C3)CC4=CN=CN4.O.Cl	HFISPKSDWZXKKY-UHFFFAOYSA-N	Yes	NA	301.098	0
69357	O-Ethylhydroxylamine			C2H7NO	CCON	AQFWNELGMODZGC-UHFFFAOYSA-N	No	-0.3	61.053	0
164608	L-tert-Leucine			C6H13NO2	CC(C)(C)C(C(=O)O)N	NPDBDJFLKKQMCM-SCSAIBSYSA-N	No	-1.8	131.095	0
10362825	trifluoroacetyl-l-lysyl-l-alaninanilide			C17H23F3N4O3	CC(C(=O)NC1=CC=CC=C1)NC(=O)C(CCCCN)NC(=O)C(F)(F)F	WYUUMMDDKBPWHY-AAEUAGOBSA-N	No	1.5	388.172	0
87774825	SCHEMBL5079344			C17H24ClF3N4O3	CC(C(=O)NC1=CC=CC=C1)NC(=O)C(CCCCN)NC(=O)C(F)(F)F.Cl	WPRRUCPKGWYIEN-JZKFLRDJSA-N	Yes	NA	424.149	0
122077	Lintitript			C20H14ClN3O3S	C1=CC=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl	ILNRQFBVVQUOLP-UHFFFAOYSA-N	No	4.5	411.044	0
13679	Diphenyl sulfoxide			C12H10OS	C1=CC=C(C=C1)S(=O)C2=CC=CC=C2	JJHHIJFTHRNPIK-UHFFFAOYSA-N	No	2.1	202.045	0
152459	2-Ethyladipic acid		HMDB0002023	C8H14O4	CCC(CCCC(=O)O)C(=O)O	FANBESOFXBDQSH-UHFFFAOYSA-N	No	0.9	174.089	0
187922	2-Ethyl-5-hydroxyhexanoic acid			C8H16O3	CCC(CCC(C)O)C(=O)O	HHFNVTSMPXIGRC-UHFFFAOYSA-N	No	1.1	160.11	0
17867498	2-ethyl-6-hydroxyhexanoic acid			C8H16O3	CCC(CCCCO)C(=O)O	VGKURASSSAVYQK-UHFFFAOYSA-N	No	1	160.11	0
297812	Noradrenaline bitartrate			C12H17NO9	C1=CC(=C(C=C1C(CN)O)O)O.C(C(C(=O)O)O)(C(=O)O)O	WNPNNLQNNJQYFA-UHFFFAOYSA-N	Yes	NA	319.09	0
86488	(R)-aminoglutethimide			C13H16N2O2	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	ROBVIMPUHSLWNV-CYBMUJFWSA-N	No	1.2	232.121	0
495626	NSC663606			C22H34FN5O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCN=[N+]=[N-])F	MKSVWNKULUSLMP-IPMKNSEASA-N	No	5.5	467.254	0
132565	143526-87-8			C20H23NO5	COC1=CC(=CC(=C1)C2=NC(CC3=CC(=C(C=C32)OC)OC)CO)OC	GHBUMWHHZFGRDI-AWEZNQCLSA-N	No	2.5	357.158	0
65925	Ruzadolane			C18H19F2N5S	C1CN(CCN1CCSC2=NN=C3N2C=CC=C3)C4=C(C=C(C=C4)F)F	LOKBLLCVOKCEFR-UHFFFAOYSA-N	No	3.9	375.133	0
12767960	MOLINATE-SULFONE			C9H17NO3S	CCS(=O)(=O)C(=O)N1CCCCCC1	YDGVBAZMNPWLGE-UHFFFAOYSA-N	No	1	219.093	0
6455357	66747-12-4			C9H17NO2S	CCSC(=O)N1CCCC(CC1)O	HZPHLHTXUVSHJJ-UHFFFAOYSA-N	No	2.2	203.098	0
5706752	181885-68-7			C25H30ClN3O4	CC[N+]1=C(C=CC2=C1C=CC(=C2)N(C)C)C=CC=CC3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O	FGBAVQUHSKYMTC-UHFFFAOYSA-M	Yes	NA	471.192	0
87173401	zinc methionate			CH2O6S2Zn	C(S(=O)(=O)[O-])S(=O)(=O)[O-].[Zn+2]	MQHUBPZUHMDZNT-UHFFFAOYSA-L	Yes	NA	237.858	0
219085	UNII-385H9E7854			C23H33N3O11	CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	AQOXEJNYXXLRQQ-KRWDZBQOSA-N	No	-6.2	527.212	0
5460560	arsinate			AsH2O2-	[O-][AsH2]=O	VJWWIRSVNSXUAC-UHFFFAOYSA-M	No	NA	108.927	-1
9892294	S-3483			C26H27ClO8	C1C(C1C2=CC=C(C=C2)Cl)COC3(CC(C(C(C3)OC(=O)C=CC4=CC=C(C=C4)O)O)O)C(=O)O	GXYXOQNLWDVZCK-UCIPEFGISA-N	No	3.2	502.139	0
463143	Dipyridodiazepinone deriv. 14			C15H13ClN4O	CC1=CC(=NC2=C1NC(=O)C3=C(N2C4CC4)N=CC=C3)Cl	QAVCQCQQTYJKSO-UHFFFAOYSA-N	No	2.9	300.078	0
5283217	8-iso-PGF3alpha		HMDB0002132	C20H32O5	CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	SAKGBZWJAIABSY-PJCXKLBTSA-N	No	2.2	352.225	0
129730334	trihydroxyoctadecadienoic acid			C18H32O5	C(CCCCCCC(O)(O)O)CCCCCC=CC=CC(=O)O	KDQJBQGFINTVOJ-UHFFFAOYSA-N	No	4.8	328.225	0
183791	DN-108			C20H18N2O3S	C1CC1(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)CC4C(=O)NC(=O)S4	FTRMOJIRMFXZJV-UHFFFAOYSA-N	No	3.2	366.104	0
17750225	1033753-01-3			C16H25BO2	B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CC(C)C	HBCAMNZOIJNSQD-UHFFFAOYSA-N	No	NA	260.195	0
215074	Bicarbamimide, N-ethyl-2-phenyl-			C10H11N3O2	CCN1C(=O)NN(C1=O)C2=CC=CC=C2	FMAWBQSUVRUERV-UHFFFAOYSA-N	No	1.2	205.085	0
9887640	Y-688			C20H23F2N3O4	COC1=C2C(=CC(=C1N3CCC(C3)(CN)CF)F)C(=O)C(=CN2C4CC4)C(=O)O	AGRJUZPPATWGHI-FQEVSTJZSA-N	No	0.1	407.166	0
71342677	Triclabendazole sulphone			C14H9Cl3N2O2S	CS(=O)(=O)C1=NC2=C(N1)C=C(C(=C2)C3=C(C(=CC=C3)Cl)Cl)Cl	UEGYTVWZVSLOGH-UHFFFAOYSA-N	No	4.6	373.945	0
22051609	benzotriazine-N-oxide			C7H5N3O	C1=CC=C2C(=C1)C=NN=[N+]2[O-]	MSBZUOIIUNSSRF-UHFFFAOYSA-N	No	0.2	147.043	0
162325	38753-77-4			C23H32O3S	CC12CCC(=O)C=C1CC(C3C2CCC4(C3CCC45CCC(=O)O5)C)SC	FWRDLPQBEOKIRE-RJKHXGPOSA-N	No	3.2	388.207	0
178132	alnespirone			C26H38N2O4	CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C3CC4=C(C=CC=C4OC)OC3	DLLULNTXJPATBC-FQEVSTJZSA-N	No	4.6	442.283	0
151607	Ara-utp			C9H15N2O15P3	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	PGAVKCOVUIYSFO-CCXZUQQUSA-N	No	-5.8	483.969	0
430288	4097-88-5			C5H15N3	CN(CCN)CCN	HYSQEYLBJYFNMH-UHFFFAOYSA-N	No	-1.4	117.127	0
10420163	Copper L-aspartate			C4H5CuNO4	C(C(C(=O)[O-])N)C(=O)[O-].[Cu+2]	LHBCBDOIAVIYJI-DKWTVANSSA-L	Yes	NA	193.951	0
24798608	Glycine, L-valylglycyl-L-valyl-L-prolyl-			C19H33N5O6	CC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O)N	WYQPIYHJQLWXEH-RCBQFDQVSA-N	No	-3.5	427.243	0
134826751	Val-Gly-Val-Hyp-Gly			C19H33N5O7	CC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)N1CC(CC1C(=O)NCC(=O)O)O)N	QNWKNRKCBXXSGV-KNPMLCFXSA-N	No	-4.5	443.238	0
201877	Dimethyl diglycolate			C6H10O5	COC(=O)COCC(=O)OC	KUCRTUQUAYLJDC-UHFFFAOYSA-N	No	-0.1	162.053	0
123994	Dime-C7			C43H61N9O9S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CN(C)C(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C3CCC(=O)N3	IEEBRBMEXFNVKU-CVUOCSEZSA-N	No	1	879.431	0
135408714	7355-55-7			C6H6N4O	C1=CNC2=C1C(=O)NC(=N2)N	OLAFFPNXVJANFR-UHFFFAOYSA-N	No	-0.8	150.054	0
135659018	FDE protocol			C37H42FN9O14	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.CN(C)N=NC1=C(NC=N1)C(=O)N.C1=C(C(=O)NC(=O)N1)F	SCZVSPCUPJUZQH-HZVJACDYSA-N	Yes	NA	855.284	0
5325839	2-maleimidoacetaldehyde			C6H5NO3	C1=CC(=O)N(C1=O)CC=O	WWORFLNFWXZCBF-UHFFFAOYSA-N	No	-0.2	139.027	0
29987498	UNII-49RTJ747IG			C20H19NO11	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)[N+](=O)[O-]	QQQCXCUCFPMHBX-HBWRTXEVSA-N	No	1.7	449.096	0
522430	1-Chloro-3-((2-chloroethyl)thio)propane			C5H10Cl2S	C(CSCCCl)CCl	NXRPRUPNFDEDSY-UHFFFAOYSA-N	No	2.4	171.988	0
6918217	Sanfetrinem cilexetil	D05797		C23H33NO8	CC(C1C2C3CCCC(C3=C(N2C1=O)C(=O)OC(C)OC(=O)OC4CCCCC4)OC)O	QFEICXCLIGZEJB-IRVPUMQPSA-N	No	2.9	451.221	0
91560	Ddt-technical			C28H18Cl10	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl.C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	HIZIFSYVXSKXIE-UHFFFAOYSA-N	Yes	NA	707.823	0
129711792	sodium fluoride potassium oxalate			C2HFKNaO4	C(=O)(C(=O)[O-])O.[F-].[Na+].[K+]	KYVSJWWJQYYDFC-UHFFFAOYSA-L	Yes	NA	169.939	0
60917	BISNAFIDE			C32H28N6O8	CC(CNCCNCC(C)N1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)[N+](=O)[O-])N4C(=O)C5=CC=CC6=CC(=CC(=C65)C4=O)[N+](=O)[O-]	PXBZKHOQHTVCSQ-QZTJIDSGSA-N	No	3.7	624.197	0
54712709	ascorbyl phosphate			C6H11O10P	C(C(C1C(=C(C(=O)O1)O)O)O)O.OP(=O)(O)O	DBSABEYSGXPBTA-RXSVEWSESA-N	Yes	NA	274.009	0
6432426	4163-59-1			C16H22O11	CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	LPTITAGPBXDDGR-CWVYHPPDSA-N	No	0.6	390.116	0
5283216	8-iso-PGF2beta		HMDB0002115	C20H34O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	PXGPLTODNUVGFL-HMALSPAFSA-N	No	2.7	354.241	0
93024	Uroterpenol			C10H18O2	CC1=CCC(CC1)C(C)(CO)O	ZJALAEQNHJQSTN-UHFFFAOYSA-N	No	0.8	170.131	0
7249	3,4-DIMETHYLPHENOL		HMDB0032151	C8H10O	CC1=C(C=C(C=C1)O)C	YCOXTKKNXUZSKD-UHFFFAOYSA-N	No	2.2	122.073	0
71250	Guaimesal			C16H14O5	CC1(OC2=CC=CC=C2C(=O)O1)OC3=CC=CC=C3OC	PSVDIHULUCLEJE-UHFFFAOYSA-N	No	3.6	286.084	0
9887609	SCHEMBL7076616			C19H30N6O4	CCCCNC1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2NC4CCCC4	FZFITDOIQWMJEQ-SCFUHWHPSA-N	No	1.6	406.233	0
20239677	1-Triazene, 1-methyl-			CH5N3	CN=NN	CDTOLFKPXAIBGJ-UHFFFAOYSA-N	No	0.1	59.048	0
12043048	203866-14-2			C10H16FNO4	CC(C)(C)OC(=O)N1CC(CC1C(=O)O)F	YGWZXQOYEBWUTH-RQJHMYQMSA-N	No	1.3	233.106	0
10622044	28-hydroxyisoiguesterin			C28H36O3	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(=C)CC5)CO)C)C)C)O	BWCNPEZRVXBNNU-HKFGFSCZSA-N	No	4.7	420.266	0
10477355	isoiguesterol			C28H38O3	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)CO)C)C)C)C)O	RRKSDDREVOXSJD-VOEASNBBSA-N	No	5.6	422.282	0
23665864	E-4021			C22H20ClN4NaO4	C1CN(CCC1C(=O)[O-])C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=C(C=C4)OCO5.[Na+]	LDYABEHPDDRNAF-UHFFFAOYSA-M	Yes	NA	462.107	0
137958	2-Heptyl radical			C7H15	CCCCC[CH]C	DOEYHYKYGYGBRH-UHFFFAOYSA-N	No	4.4	99.117	0
78982	2,3-Dichlorooctafluorobutane			C4Cl2F8	C(C(C(F)(F)F)(F)Cl)(C(F)(F)F)(F)Cl	LXANZHXWGZWFAC-UHFFFAOYSA-N	No	4.3	269.925	0
26129	SODIUM FERROCYANIDE			C6FeN6Na4	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Na+].[Na+].[Na+].[Na+].[Fe+2]	GTSHREYGKSITGK-UHFFFAOYSA-N	Yes	NA	303.912	0
79341	4-Hydroxypiperidine			C5H11NO	C1CNCCC1O	HDOWRFHMPULYOA-UHFFFAOYSA-N	No	-0.3	101.084	0
9820960	UNII-OYC5HHX6KO			C18H19ClN4O3	CN1CCN(CC1)C2=CC=CC(=C2[N+](=O)[O-])C(=O)NC3=CC=C(C=C3)Cl	KQIIAPDWDVYNOP-UHFFFAOYSA-N	No	3.1	374.115	0
183092	sunepitron			C17H23N5O2	C1CC2CN(CCN2CC1CN3C(=O)CCC3=O)C4=NC=CC=N4	UXWBIYCPUVWKHP-KBPBESRZSA-N	No	0.2	329.185	0
103544	N-Propylamphetamine			C12H19N	CCCNC(C)CC1=CC=CC=C1	SNPGTHLGFHVIDA-UHFFFAOYSA-N	No	3.1	177.152	0
108166	SR 140333			C37H45Cl3N2O2	CC(C)OC1=CC=CC(=C1)CC(=O)N2CCCC(C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl.[Cl-]	NQHFSECYQAQZBN-LSYPWIJNSA-M	Yes	NA	654.255	0
8081	1,3,5-TRIOXANE			C3H6O3	C1OCOCO1	BGJSXRVXTHVRSN-UHFFFAOYSA-N	No	-0.4	90.032	0
5282605	22-methyltricosanoic acid			C24H48O2	CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O	KGHVQLDYCDULEN-UHFFFAOYSA-N	No	10.4	368.365	0
443019	Sesamolinol	C10883		C20H20O7	COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O	OJVGWDJIYBTWDS-AFHBHXEDSA-N	No	2.8	372.121	0
6443813	24-Hydroxyvitamin D2			C28H44O2	CC(C)C(C)(C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O	HVAVRRBYXYEBNC-RKULPTJNSA-N	No	6.2	412.334	0
10158216	Yttrium silicate			O9Si3Y2	[O-][Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[Y+3].[Y+3]	PHGLEWRBYHCKII-UHFFFAOYSA-N	Yes	NA	405.697	0
6438453	Rustmicin			C21H32O6	CCC1C(=CC(=C)CC(C=C(CC(C(=O)C(C(=O)O1)C)(CO)O)OC)C)C	WOFFENQLRMDHKE-CJAJMRFHSA-N	No	3	380.22	0
129628721	nadh nad			C42H56N14O28P4	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O.C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	YSQZPMUAWJSRAT-JJVDBIKMSA-N	Yes	NA	1328.234	0
72059	Fenleuton	D04151		C17H15FN2O3	CC(C#CC1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O	MWXPQCKCKPYBDR-UHFFFAOYSA-N	No	2.6	314.107	0
162440	81353-09-5			C19H22N2O3S	CNCCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC	HNXJRKQNTGIDDU-UHFFFAOYSA-N	No	2	358.135	0
170249	Chloromethyl styrene			C9H9Cl	C=CC1=CC(=CC=C1)CCl	HMDQPBSDHHTRNI-UHFFFAOYSA-N	No	3.1	152.039	0
72941610	UNII-JD5KDN9464			C45H80O2	CC(C)CCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	JBBRZDLNVILTDL-XNTGVSEISA-N	No	17.2	652.616	0
7801	Quinhydrone			C12H10O4	C1=CC(=O)C=CC1=O.C1=CC(=CC=C1O)O	BDJXVNRFAQSMAA-UHFFFAOYSA-N	Yes	NA	218.058	0
3034192	N,N-Dimethylthiourea			C3H8N2S	CN(C)C(=S)N	ZQGWBPQBZHMUFG-UHFFFAOYSA-N	No	-0.2	104.041	0
134826737	Met-Pro-Pro-Gly-Met-Ser-Pro-Phe-Arg			C45H70N12O11S2	CSCCC(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC(=O)NC(CCSC)C(=O)NC(CO)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCN=C(N)N)C(=O)O)N	SDSADOPKVQHEEH-DZCXQCEKSA-N	No	-3.9	1018.473	0
5282760	10-Octadecenoic acid			C18H34O2	CCCCCCCC=CCCCCCCCCC(=O)O	QXJSBBXBKPUZAA-CMDGGOBGSA-N	No	6.5	282.256	0
132995	4-IBP			C19H21IN2O	C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3	HELCSESNNDZLFM-UHFFFAOYSA-N	No	3.9	420.07	0
69852682	indole nitrate			C8H8N2O3	C1=CC=C2C(=C1)C=CN2.[N+](=O)(O)[O-]	ORRBHGDXBDFSFM-UHFFFAOYSA-N	Yes	NA	180.053	0
178050	Pefa 1023			C26H30ClN5O4S	CC(=O)N1CCN(CC1)C(=O)C(CC2=CC=CC(=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3.Cl	QULICWFUYGPIJJ-JIDHJSLPSA-N	Yes	NA	543.171	0
53924749	3-amidinophenyl-alanine			C10H13N3O2	CC(C(=O)O)NC1=CC=CC(=C1)C(=N)N	IMZGUFRPRKTKKG-LURJTMIESA-N	No	0.9	207.101	0
10047363	N,O-dimethacryloylhydroxylamine			C8H11NO3	CC(=C)C(=O)NOC(=O)C(=C)C	BKJSUTPZEULXEB-UHFFFAOYSA-N	No	1.6	169.074	0
11369	2,6-DIETHYLANILINE	C11001	HMDB0032782	C10H15N	CCC1=C(C(=CC=C1)CC)N	FOYHNROGBXVLLX-UHFFFAOYSA-N	No	2.7	149.12	0
86705	Androst-16-en-3-one		HMDB0034406	C19H28O	CC12CCC3C(C1CC=C2)CCC4C3(CCC(=O)C4)C	HFVMLYAGWXSTQI-UHFFFAOYSA-N	No	4.9	272.214	0
135434130	Ganciclovir elaidic acid			C27H45N5O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N	NJTXNNYOZVLLHA-MDZDMXLPSA-N	No	5.5	519.342	0
155448	69984-73-2			C15H30O6	CCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O	QFAPUKLCALRPLH-UXXRCYHCSA-N	No	1.9	306.204	0
71187	Ipsapirone hydrochloride	D04611		C19H24ClN5O3S	C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4.Cl	USDUGJXCPKBJTN-UHFFFAOYSA-N	Yes	NA	437.129	0
19387340	SCHEMBL5525925			C18H24Cl2O6	C1=CC(=C(C=C1Cl)Cl)CCCCCCC(CC(CC(=O)O)(C(=O)O)O)O	NPZOIISFQXTCQN-UHFFFAOYSA-N	No	3.8	406.095	0
132840	Ripisartan			C23H22N8O	CCCC1=C(C2=NC(=O)NN2C(=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5	OLJAPHMBAMBVKL-UHFFFAOYSA-N	No	3	426.192	0
101923186	Rhodobacter capsulatus lipid A			C72H130N2O24P2	CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)O)OC(=O)CC(CCCCCCC)O	PSQVBTFKHBNVFB-AINMVNSDSA-N	No	15.1	1468.849	0
35332	1,2,4,6,9-PENTACHLORODIBENZOFURAN			C12H3Cl5O	C1=CC(=C2C(=C1Cl)C3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl	QDQFGVXGPSYEJU-UHFFFAOYSA-N	No	6.3	339.86	0
66905706	SCHEMBL1094683			C17H27N5O4	COC1C(C(OC1N2CN=C3C2=NC=NC3(C4CCCCC4)N)CO)O	ZWEDZRMXUYAQAT-IWKSVZPTSA-N	No	-0.5	365.206	0
6438339	Igmesine hydrochloride	D04502		C23H30ClN	CCC(CC=CC1=CC=CC=C1)(C2=CC=CC=C2)N(C)CC3CC3.Cl	SCHQQPAJNUHKSV-RSGUCCNWSA-N	Yes	NA	355.207	0
70628200	p-tosyl-l-phenylalanine			C16H17NO4S	CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)CC(C(=O)O)N	CKKRRMUFHPTGJM-HNNXBMFYSA-N	No	0.1	319.088	0
5267	MLS000678252			C24H32O4S	CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C	LXMSZDCAJNLERA-UHFFFAOYSA-N	No	2.9	416.202	0
16146829	109528-49-6			C66H93N13O28S	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)CN	CKXMQSIWBKKXGT-SQJOKQRMSA-N	No	-5.1	1547.597	0
129848498	hydrogen lactulose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O	JCQLYHFGKNRPGE-OMFZSOJNSA-N	No	-4.3	342.116	0
79041	2-Acetoxypropanoic acid			C5H8O4	CC(C(=O)O)OC(=O)C	WTLNOANVTIKPEE-UHFFFAOYSA-N	No	0.1	132.042	0
462495	Pneumocandin analog			C52H87N9O16	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)OCCN)O	LJKPFWANICWKBY-CLVHOFQCSA-N	No	0.6	1093.627	0
100943691	methylmagnesium			CH6Mg	[HH].C.[Mg]	UJUMEIQOPZJZFC-UHFFFAOYSA-N	Yes	NA	42.032	0
6349	Methylmagnesium bromide			CH3BrMg	[CH3-].[Mg+2].[Br-]	NXPHGHWWQRMDIA-UHFFFAOYSA-M	Yes	NA	117.927	0
5460024	L-Fructose			C6H12O6	C(C(C(C(C(=O)CO)O)O)O)O	BJHIKXHVCXFQLS-FUTKDDECSA-N	No	-3.2	180.063	0
42607309	(+/-) 5-iPF2alpha-VI			C20H34O5	CCCCCC=CCC1C(CC(C1C=CC(CCCC(=O)O)O)O)O	RZCPXIZGLPAGEV-SUHLLOIRSA-N	No	2.9	354.241	0
11382469	Cortienic acid			C20H28O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)O)O)C)O	XNZSRYSTBKQWGZ-XLXYOEISSA-N	No	1.6	348.194	0
10745164	CHEMBL44229			C29H40F2N4O4	CC(C)C(C1=CC=CC=C1)OC(=O)NC(C)(CC2=C(C(=CC=C2)F)F)C(=O)NCCCCCCCNC(=O)N	IWEYVTFOHKCWJN-SVEHJYQDSA-N	No	5.2	546.302	0
9875002	CI-992			C33H52N6O7S2	CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2=CSC(=N2)N)NC(=O)C(CC3=CC=CC=C3)NS(=O)(=O)N4CCOCC4)O)O	QGJKHQRFJGLJLV-VFFRCKCKSA-N	No	3.9	708.334	0
9976590	CHEMBL77492			C15H21BrN2O4	CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2O)Br)O)OC	MRDDDUTZQYNACV-VIFPVBQESA-N	No	2	372.068	0
9926969	sef19			C14H19N7O2	C1COCCN1C2=NC(=NC(=N2)N3C=CN=C3)N4CCOCC4	BPLAKLYDHAJUKH-UHFFFAOYSA-N	No	0.2	317.16	0
415713	Direct Yellow 59			C49H33N7O6S7	CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)O.CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC6=C(C=C5)N=C(S6)C7=CC=C(C=C7)N)S(=O)(=O)O	ZAXBCXVACRXRQZ-UHFFFAOYSA-N	Yes	NA	1039.054	0
5464153	Fluoroaluminum			AlF	F[Al]	APURLPHDHPNUFL-UHFFFAOYSA-M	No	NA	45.98	0
25155	MAGNESIUM CHLORATE			Cl2MgO6	[O-]Cl(=O)=O.[O-]Cl(=O)=O.[Mg+2]	NNNSKJSUQWKSAM-UHFFFAOYSA-L	Yes	NA	189.892	0
24840	Anhydrone			Cl2MgO8	[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Mg+2]	MPCRDALPQLDDFX-UHFFFAOYSA-L	Yes	NA	221.882	0
16130985	13-Leu-motilin			C121H190N34O35	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(CC4=CC=CC=C4)N	GFOZQXMKARUPQI-DFIBRNPJSA-N	No	-13.3	2680.417	0
129720809	dichlorodimethylene diphosphonate			C2H2Cl2O5P2+2	C1(C(O[P+](=O)O[P+](=O)O1)Cl)Cl	JWUKMYWJHWXBPW-UHFFFAOYSA-N	No	0.9	237.875	2
195795	135423-22-2			C18H21NO8	C1=CC=C(C(=C1)C(=O)NCCC2=CC=C(C=C2)OCC(=O)O)C(=O)O.O.O	ZOSKRZGETHMEPK-UHFFFAOYSA-N	Yes	NA	379.127	0
164287	Sdz 280-446			C61H99N9O14	CCC(C)C1C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(=O)N2CCCCC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)CC)C)CC(=O)OC(C)(C)C)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C	UGWMRFXIOXUDPM-XMKIREDBSA-N	No	6.8	1181.731	0
102066131	Clavanin A			C131H185N35O26	CCC(C)C(C(=NC(C(C)CC)C(=NC(CC1=CN=CN1)C(=NC(CC2=CN=CN2)C(=NC(C(C)C)C(=NCC(=NC(CC(=N)O)C(=NC(CC3=CC=CC=C3)C(=NC(C(C)C)C(=NC(CC4=CN=CN4)C(=NCC(=NC(CC5=CC=CC=C5)C(=NC(CO)C(=NC(CC6=CN=CN6)C(=NC(C(C)C)C(=NC(CC7=CC=CC=C7)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(CCCCN)N=C(CN=C(C(CC(C)C)N=C(C(CC8=CC=CC=C8)N=C(C(CCC(=N)O)N=C(C(CC9=CC=CC=C9)N=C(C(C(C)C)N)O)O)O)O)O)O)O	RSNVQBIWIXHDBE-VUDFIHAISA-N	No	16.6	2665.426	0
12769847	MTPPA			C14H14O2S	CC1=C(SC=C1)C2=CC=C(C=C2)C(C)C(=O)O	DTOPKPBTCXKNFF-UHFFFAOYSA-N	No	3.7	246.071	0
1106052	BAS 00790436			C19H18N2O3S2	CCOC1=CC2=C(C=C1)N=C(S2)SCC(=O)NCC(=O)C3=CC=CC=C3	CQBJHOGIUHNNKM-UHFFFAOYSA-N	No	4.3	386.076	0
14559042	Magnesium pidolate	D08263		C10H12MgN2O6	C1CC(=O)NC1C(=O)[O-].C1CC(=O)NC1C(=O)[O-].[Mg+2]	JQAACYUZYRBHGG-QHTZZOMLSA-L	Yes	NA	280.055	0
129776816	methoxypyrimidinyl piperazine			C9H14N4O	COC1CNCCN1C2=NC=CC=N2	MPSBALXNUFSKAF-UHFFFAOYSA-N	No	0	194.117	0
9578062	Ro-25-6833			C19H17F3N6O6S2	C1CN(C(=O)C1=CC2=C(N3C(C(C3=O)NC(=O)C(=NO)C4=CSC(=N4)N)SC2)C(=O)O)CC(F)(F)F	NOAJGZYUGGBORE-SUVYSZLLSA-N	No	0.2	546.06	0
10002391	glycylarginyllysine			C14H29N7O4	C(CCN)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CN	KFMBRBPXHVMDFN-UHFFFAOYSA-N	No	-5.3	359.228	0
10347975	Cynandione B			C32H24O10	CC(=O)C1=C(C2=C(C=C1)OC3(CC4(C5=C(C=CC(=C5C6=C(O4)C=CC(=C6O)C(=O)C)O)O)OC7=C3C2=C(C=C7)O)C)O	LFKRJFSGIZBCLS-AJQTZOPKSA-N	No	4.9	568.137	0
10279	490-78-8		HMDB0032629	C8H8O3	CC(=O)C1=C(C=CC(=C1)O)O	WLDWSGZHNBANIO-UHFFFAOYSA-N	No	1.7	152.047	0
10290867	3-epi-fagomine			C6H13NO3	C1CNC(C(C1O)O)CO	YZNNBIPIQWYLDM-NGJCXOISSA-N	No	-1.4	147.09	0
124702	2,5-Dideoxy-2,5-imino-D-mannitol	C10143		C6H13NO4	C(C1C(C(C(N1)CO)O)O)O	PFYHYHZGDNWFIF-KVTDHHQDSA-N	No	-1.8	163.084	0
4827	Pindobind			C23H34BrN3O3	CC1(CCC(CC1)C(C)(C)NCC(COC2=CC=CC3=C2C=CN3)O)NC(=O)CBr	XSAGAZCYTLNCEN-UHFFFAOYSA-N	No	3.4	479.178	0
193726	20-Dihydrocorticosterone			C21H32O4	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(CO)O)C)O	DCMCEXCRUWBAFV-LPQWTHIFSA-N	No	1.6	348.23	0
20055009	Reichstein's substance T			C21H30O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(CO)O)C	UJDLFLAJWMSLEB-RGCRHRMLSA-N	No	1.6	346.214	0
5748449	Locustamyotropin			C55H89N17O14	CC(C)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(C)NC(=O)CN	NPNBMKDPZYWGOL-LSMZMZNBSA-N	No	-3.5	1211.677	0
18220907	Gly-Arg-Arg			C14H29N9O4	C(CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CN)CN=C(N)N	UPOJUWHGMDJUQZ-UHFFFAOYSA-N	No	-6.3	387.234	0
102095057	Phe-Ser-Pro-Arg-Leu-Gly-Lys-Arg			C43H73N15O10	CC(C)CC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)N	MVVFNJHXHUBYCQ-MRNVWEPHSA-N	No	-5.6	959.566	0
102095058	Phe-Ser-Pro-Arg-Leu-Gly-Arg-Arg			C43H73N17O10	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)N	GUJJTVXOJURJRU-YYGRSCHNSA-N	No	-6.6	987.573	0
333441	arginyl-arginine		HMDB0028703	C12H26N8O3	C(CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)CN=C(N)N	OMLWNBVRVJYMBQ-UHFFFAOYSA-N	No	-6.5	330.213	0
6440825	mycalolide b			C52H74N4O17	CC1C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)C=CCC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)O)C)OC)OC	ZYDMLFOHENLMIN-RKRPCCGKSA-N	No	5	1026.505	0
9917226	Plactin D			C32H52N8O5	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)CCCN=C(N)N)CC2=CC=CC=C2	SSLDHPSBGUWDPD-PUHDZGQXSA-N	No	2.7	628.406	0
439886	(R)-6-Hydroxynicotine	C03043		C10H14N2O	CN1CCCC1C2=CNC(=O)C=C2	ATRCOGLZUCICIV-SECBINFHSA-N	No	0.1	178.111	0
152914	H-LEU-ARG-OH			C12H25N5O3	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N	SENJXOPIZNYLHU-IUCAKERBSA-N	No	-4	287.196	0
86926	17057-07-7			C11H7NO4	C1=CC(=CC(=C1)N2C(=O)C=CC2=O)C(=O)O	ZJGBFJBMTKEFNQ-UHFFFAOYSA-N	No	0.6	217.038	0
135749833	SCHEMBL4956980			C11H9N3O3	C1=CC(=CC(=C1)N2C(=CC=C2O)O)C(=O)N=N	QSPFBMPIIUUCSK-UHFFFAOYSA-N	No	2.8	231.064	0
1502100	4-Maleimidophenylacetic acid hydrazide			C12H11N3O3	C1=CC(=CC=C1CC(=O)NN)N2C(=O)C=CC2=O	LVCRRPOBKJECNL-UHFFFAOYSA-N	No	-0.4	245.08	0
198731	MX2 hydrochloride			C30H36ClNO11	CCC1(CC(C2=C(C3=C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)O)N6CCOCC6)O.Cl	ZDJRSUWWMAYYID-UHFFFAOYSA-N	Yes	NA	621.198	0
147473	U-76073			C34H32ClN5O4	CCN(CC)C1=CC2=C(C=C1)C=C(O2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)N5CC(C6=C7C(=CNC7=C(C=C65)O)C)CCl	AFSIAWNYTUCVBD-OAQYLSRUSA-N	No	6.4	609.214	0
129680812	cisplatin clofibrate			C11H16ClO3Pt-	CCOC(=O)C(C)(C)O.[CH-]=CC(=CC=[Pt])Cl	COCSMXQTZGELNJ-PTDWBMLLSA-N	Yes	NA	426.044	-1
162182	1-Amino-3,7,8-trichlorodibenzo-p-dioxin			C12H6Cl3NO2	C1=C(C=C(C2=C1OC3=CC(=C(C=C3O2)Cl)Cl)N)Cl	OZIKZSLAADFRCH-UHFFFAOYSA-N	No	5	300.946	0
127066	1-Diethylcarbamyl-4-ethylpiperazine			C11H23N3O	CCN1CCN(CC1)C(=O)N(CC)CC	XUNDQVLWZKKRHN-UHFFFAOYSA-N	No	0.6	213.184	0
76962	tert-Amyl hydroperoxide			C5H12O2	CCC(C)(C)OO	XRXANEMIFVRKLN-UHFFFAOYSA-N	No	1.1	104.084	0
13416935	2-AMINO-3-ETHOXYPYRAZINE			C6H9N3O	CCOC1=NC=CN=C1N	ZULCYKWRRGZJJR-UHFFFAOYSA-N	No	0.1	139.075	0
14627373	4-(pyrrolidin-3-yl)morpholine			C8H16N2O	C1CNCC1N2CCOCC2	OPJDRNMJJNFSNZ-UHFFFAOYSA-N	No	-0.3	156.126	0
123872	106021-96-9			C39H64N12O19	CC(C)C(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)N	NIXBZDOQHRZFDR-OEWCNXHOSA-N	No	-12.6	1004.441	0
172293	Milrinone lactate	D02085		C15H15N3O4	CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2.CC(C(=O)O)O	VWUPWEAFIOQCGF-UHFFFAOYSA-N	Yes	NA	301.106	0
129821133	1-iodothyronine			C15H16INO4	C1C=C(C=CC1(CC(C(=O)O)N)I)OC2=CC=C(C=C2)O	JLEMLQBJVQUMIH-CFMCSPIPSA-N	No	0.4	401.012	0
5312136	Ciprokiren			C37H55N5O8S	CC(C)(C(=O)N1CCOCC1)S(=O)(=O)CC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC4CCCCC4)C(C(C5CC5)O)O	PODHJNNUGIBMOP-HOQQKOLYSA-N	No	2.8	729.377	0
11263686	3990-59-8			C10H13NO	C1CC2=CC=CC=C2OC1CN	BSRHATGBRQMDRF-UHFFFAOYSA-N	No	1.4	163.1	0
14840979	CINNAMYL-3,4-DIHYDROXY-ALPHA-CYANOCINNAMATE			C19H15NO4	C1=CC=C(C=C1)C=CCOC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	XGHYFEJMJXGPGN-UYHGDYIZSA-N	No	3.6	321.1	0
2724100	raffinose pentahydrate			C18H42O21	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O.O.O.O.O.O	BITMAWRCWSHCRW-PFQJHCPISA-N	Yes	NA	594.222	0
63016	Terazosin hydrochloride dihydrate	D00610		C19H30ClN5O6	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC.O.O.Cl	NZMOFYDMGFQZLS-UHFFFAOYSA-N	Yes	NA	459.188	0
9954767	CHEMBL114113			C21H44NO6P	CCCCCCCCCCCCCCOP(=O)([O-])OC(CC(=O)O)C[N+](C)(C)C	HSNUXANXVHLGQT-HXUWFJFHSA-N	No	5.2	437.291	0
16049736	BW-1433			C20H22N4O3	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)C(=O)C=C	FLBADGRTLPMLQA-UHFFFAOYSA-N	No	4.6	366.169	0
46878595	gailiapenta			C32H55NO26	CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	WVVRPVLKZHACNJ-YDYRXQQISA-N	No	-10.1	869.301	0
6603945	CHEMBL73188			C7H12N2O4S	CC(=O)NC(C(=O)O)C(C)(C)SN=O	ZIIQCSMRQKCOCT-YFKPBYRVSA-N	No	-0.3	220.052	0
23616669	Conco sulfate C			C16H34NaO4S+	CCCCCCCCCCCCCCCCOS(=O)(=O)O.[Na+]	GGHPAKFFUZUEKL-UHFFFAOYSA-N	Yes	NA	345.208	1
8911	1-Hexadecanol, hydrogen sulfate			C16H34O4S	CCCCCCCCCCCCCCCCOS(=O)(=O)O	LPTIRUACFKQDHZ-UHFFFAOYSA-N	No	6.9	322.218	0
22880	N-methyl-D-aspartic acid	C12269	HMDB0002393	C5H9NO4	CNC(CC(=O)O)C(=O)O	HOKKHZGPKSLGJE-GSVOUGTGSA-N	No	-3.4	147.053	0
7452	1,3-Dinitrobenzene			C6H4N2O4	C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]	WDCYWAQPCXBPJA-UHFFFAOYSA-N	No	1.5	168.017	0
9282	NITROBLUE TETRAZOLIUM			C40H30N10O6+2	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8	JPXMTWWFLBLUCD-UHFFFAOYSA-N	No	12	746.235	2
2578	carmustine	"C06873;D00254"	HMDB0014407	C5H9Cl2N3O2	C(CCl)NC(=O)N(CCCl)N=O	DLGOEMSEDOSKAD-UHFFFAOYSA-N	No	1.5	213.007	0
24524	Fluorine			F2	FF	PXGOKWXKJXAPGV-UHFFFAOYSA-N	No	1.1	37.997	0
7416	NITROBENZENE	C06813	HMDB0041950	C6H5NO2	C1=CC=C(C=C1)[N+](=O)[O-]	LQNUZADURLCDLV-UHFFFAOYSA-N	No	1.9	123.032	0
1140	toluene	C01455	HMDB0034168	C7H8	CC1=CC=CC=C1	YXFVVABEGXRONW-UHFFFAOYSA-N	No	2.7	92.063	0
6579	ACRYLAMIDE	C01659	HMDB0004296	C3H5NO	C=CC(=O)N	HRPVXLWXLXDGHG-UHFFFAOYSA-N	No	-0.7	71.037	0
1548943	Capsaicin	"C06866;D00250"	HMDB0002227	C18H27NO3	CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	YKPUWZUDDOIDPM-SOFGYWHQSA-N	No	3.6	305.199	0
4485	nifedipine	"C07266;D00437"	HMDB0015247	C17H18N2O6	CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	HYIMSNHJOBLJNT-UHFFFAOYSA-N	No	2.2	346.116	0
4474	nicardipine	"C07264;D08270"	HMDB0014760	C26H29N3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	ZBBHBTPTTSWHBA-UHFFFAOYSA-N	No	3.8	479.206	0
65998	Lubeluzole	D04789		C22H25F2N3O2S	CN(C1CCN(CC1)CC(COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3	OZFSWVOEXHGDES-INIZCTEOSA-N	No	4.7	433.164	0
3037131	Dithiocarbamate			CH2NS2-	C(=S)(N)[S-]	DKVNPHBNOWQYFE-UHFFFAOYSA-M	No	0.3	91.963	-1
3117	disulfiram	"C01692;D00131"	HMDB0014960	C10H20N2S4	CCN(CC)C(=S)SSC(=S)N(CC)CC	AUZONCFQVSMFAP-UHFFFAOYSA-N	No	3.9	296.051	0
8987	Diethyldithiocarbamic acid	C19150		C5H11NS2	CCN(CC)C(=S)S	LMBWSYZSUOEYSN-UHFFFAOYSA-N	No	1.6	149.033	0
446715	keratan		HMDB0001165	C28H48N2O32S4	CC(=O)NC1C(CC(OC1OC2C(C(OC(C2O)OC3C(OC(C(C3O)NC(=O)C)OC4C(C(OC(C4O)O)COS(=O)(=O)O)O)COS(=O)(=O)O)COS(=O)(=O)O)O)COS(=O)(=O)O)O	KXCLCNHUUKTANI-RBIYJLQWSA-N	No	-10.1	1052.107	0
42890	IDARUBICIN	D08062	HMDB0015308	C26H27NO9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	XDXDZDZNSLXDNA-TZNDIEGXSA-N	No	1.9	497.169	0
5231549	2044-53-3			C12H14N2O4	CC(=O)NC(CC(=O)C1=CC=CC=C1N)C(=O)O	PPIMFXHQDQRWGJ-UHFFFAOYSA-N	No	0.4	250.095	0
84	3-Hydroxy-3-methylglutaryl-CoA			C27H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O	CABVTRNMFUVUDM-UHFFFAOYSA-N	No	-6.6	911.157	0
91506	HMG-CoA			C27H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O	CABVTRNMFUVUDM-SJBCKIPMSA-N	No	-6.6	911.157	0
1967	aa-861	"C01349;D03882"		C21H26O3	CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C	WDEABJKSGGRCQA-UHFFFAOYSA-N	No	3.9	326.188	0
460612	melphalan	"C07122;D00369"	HMDB0015176	C13H18Cl2N2O2	C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	No	-0.5	304.075	0
126941	methotrexate	"C01937;D00142"	HMDB0014703	C20H22N8O5	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	FBOZXECLQNJBKD-ZDUSSCGKSA-N	No	-1.8	454.171	0
72441	19741-14-1			C15H15N7O2	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)O	LWCXZSDKANNOAR-UHFFFAOYSA-N	No	-1.1	325.129	0
135403648	leucovorin			C20H23N7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	VVIAGPKUTFNRDU-ABLWVSNPSA-N	No	-1.2	473.166	0
6918092	ETOPOSIDE PHOSPHATE	D04107		C29H33O16P	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)O)O	LIQODXNTTZAGID-OCBXBXKTSA-N	No	-0.7	668.151	0
294641	acivicin	D02755		C5H7ClN2O3	C1C(ON=C1Cl)C(C(=O)O)N	QAWIHIJWNYOLBE-OKKQSCSOSA-N	No	-2.7	178.015	0
60838	irinotecan	"C16641;D08086"	HMDB0014900	C33H38N4O6	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7	UWKQSNNFCGGAFS-XIFFEERXSA-N	No	3	586.279	0
60837	IRINOTECAN HYDROCHLORIDE Trihydrate	D01061		C33H45ClN4O9	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.Cl	KLEAIHJJLUAXIQ-JDRGBKBRSA-N	Yes	NA	676.288	0
44153551	IS 145			C20H26INO4S	C1CC2CC1C(C2NS(=O)(=O)C3=CC=C(C=C3)I)CC=CCCCC(=O)O	YZLZWIBMWPZHMO-KHIMZQFYSA-N	No	4.3	503.063	0
104842	7-Ethyl-10-hydroxycamptothecin	C11173	HMDB0060510	C22H20N2O5	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O	FJHBVJOVLFPMQE-QFIPXVFZSA-N	No	1.4	392.137	0
443154	SN-38 Glucuronide	C11376	HMDB0060511	C28H28N2O11	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC6C(C(C(C(O6)C(=O)O)O)O)O	SSJQVDUAKDRWTA-CAYKMONMSA-N	No	-0.1	568.169	0
10235423	Influenza Hemagglutinin (HA) Peptide			C53H67N9O17	CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)N	HVLSXIKZNLPZJJ-TXZCQADKSA-N	No	-1.5	1101.465	0
2554	carbamazepine	"C06868;D00252"	HMDB0014704	C15H12N2O	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N	FFGPTBGBLSHEPO-UHFFFAOYSA-N	No	2.5	236.095	0
1775	phenytoin	"C07443;D00512"	HMDB0014397	C15H12N2O2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3	CXOFVDLJLONNDW-UHFFFAOYSA-N	No	2.5	252.09	0
147515	Magnesium valproate			C16H30MgO4	CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Mg+2]	LKLLHOIUJVEAGU-UHFFFAOYSA-L	Yes	NA	310.199	0
6234	D-cycloserine	"C08057;D00877"	HMDB0014405	C3H6N2O2	C1C(C(=O)NO1)N	DYDCUQKUCUHJBH-UWTATZPHSA-N	No	-1.5	102.043	0
3343	fenoterol	D04157	HMDB0015405	C17H21NO4	CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O	LSLYOANBFKQKPT-UHFFFAOYSA-N	No	2	303.147	0
3746	ipratropium			C20H30NO3+	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	OEXHQOGQTVQTAT-UHFFFAOYSA-N	No	2.6	332.223	1
31098	ipratropium bromide			C20H30BrNO3	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]	LHLMOSXCXGLMMN-UHFFFAOYSA-M	Yes	NA	411.141	0
4735	pentamidine	"C07420;D08333"	HMDB0014876	C19H24N4O2	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	XDRYMKDFEDOLFX-UHFFFAOYSA-N	No	2.6	340.19	0
24474	IN 399			C16H17ClN2	CN1C=C(C2=CC=CC=C21)CCC3=CC=[NH+]C=C3.[Cl-]	CWOQYYCUEXUCCM-UHFFFAOYSA-N	Yes	NA	272.108	0
2146	aminoguanidine			CH6N4	C(=NN)(N)N	HAMNKKUPIHEESI-UHFFFAOYSA-N	No	-1.5	74.059	0
4059	mephenesin	D02595		C10H14O3	CC1=CC=CC=C1OCC(CO)O	JWDYCNIAQWPBHD-UHFFFAOYSA-N	No	1.4	182.094	0
11159192	tetramyristoylcardiolipin			C65H126O17P2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC	SDCJNZZAOLRVCP-GTOSQJSUSA-N	No	21.8	1240.847	0
9552079	chlorhexidine	"C06902;D07668"	HMDB0015016	C22H30Cl2N10	C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl	GHXZTYHSJHQHIJ-UHFFFAOYSA-N	No	0.1	504.203	0
56841986	Plasmalyte A			C8H32Cl4KMgNa3O18	CC(=O)[O-].C(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Mg+2].[Cl-].[Cl-].[Cl-].[Cl-].[K+]	FVVLHONNBARESJ-NTOWJWGLSA-H	Yes	NA	689.949	0
59768	ESMOLOL	"C06980;D07916"	HMDB0014333	C16H25NO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	AQNDDEOPVVGCPG-UHFFFAOYSA-N	No	1.9	295.178	0
25975	Dichloroacetate			C2HCl2O2-	C(C(=O)[O-])(Cl)Cl	JXTHNDFMNIQAHM-UHFFFAOYSA-M	No	1.8	126.935	-1
9853654	pentagastrin	D01631		C37H49N7O9S	CC(C)(C)OC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N	NEYNJQRKHLUJRU-DZUOILHNSA-N	No	1.5	767.331	0
3255932	SODIUM METHACRYLATE			C4H5NaO2	CC(=C)C(=O)[O-].[Na+]	SONHXMAHPHADTF-UHFFFAOYSA-M	Yes	NA	108.019	0
5744	hydrocortisone acetate	"C02821;D00165"		C23H32O6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O	ALEXXDVDDISNDU-JZYPGELDSA-N	No	2.2	404.22	0
123856	UNII-608GM1WHMG			C23H21N7	CCC1=NC2=C(N1C3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N=C(C=C2C)C	ZXLFZNWBWMYLDB-UHFFFAOYSA-N	No	4.8	395.186	0
8252	PROPYLENE	C11505		C3H6	CC=C	QQONPFPTGQHPMA-UHFFFAOYSA-N	No	1.4	42.047	0
769	hydrogen carbonate	C00288		CHO3-	C(=O)(O)[O-]	BVKZGUZCCUSVTD-UHFFFAOYSA-M	No	0.5	60.993	-1
16231	AMILORIDE	"C06821;D07447"	HMDB0014732	C6H8ClN7O	C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	XSDQTOBWRPYKKA-UHFFFAOYSA-N	No	-0.7	229.048	0
115184	Dihydro-dids			C16H12N2O6S4	C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)CCC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O	AXGKYURDYTXCAG-UHFFFAOYSA-N	No	4.4	455.958	0
70678557	08/10/9004			C256H381N65O77S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(C(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	YAJCHEVQCOHZDC-QMMNLEPNSA-N	No	-12.8	5791.629	0
6741	methylprednisolone	D00407	HMDB0015094	C22H30O5	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O	VHRSUDSXCMQTMA-PJHHCJLFSA-N	No	1.9	374.209	0
56841910	Ringer's lactate solution			C3H9CaCl2KNa2O6	CC(C(=O)[O-])O.O.[OH-].[OH-].[Na+].[Na+].[Cl-].[Cl-].[K+].[Ca+2]	BPKIGYQJPYCAOW-FFJTTWKXSA-I	Yes	NA	335.883	0
14094985	Ethylendiamintetraessigsaure			C10H16N2O8	CC(=O)ON(CCN(OC(=O)C)OC(=O)C)OC(=O)C	YHGREDQDBYVEOS-UHFFFAOYSA-N	No	0.6	292.091	0
448601	Octreotide			C49H66N10O10S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	DEQANNDTNATYII-OULOTJBUSA-N	No	1	1018.44	0
159987	Bisphenol-A-polycarbonate			C16H18O5	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C(=O)(O)O	XSXWYGABGYBZRM-UHFFFAOYSA-N	Yes	NA	290.115	0
51062757	Streptavidin			C14H17BrClNO2S	C1CC[N+](=C(C2=CC(=CC=C2)Cl)SCC(=O)O)CC1.[Br-]	RTWACOLFHOBGCE-UHFFFAOYSA-N	Yes	NA	376.985	0
657181	Leuprorelin		HMDB0041916	C59H84N16O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	GFIJNRVAKGFPGQ-LIJARHBVSA-N	No	0.7	1208.645	0
657180	Leuprolide acetate			C61H88N16O14	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O	RGLRXNKKBLIBQS-XNHQSDQCSA-N	Yes	NA	1268.667	0
73415782	Leuprolide acetate depot			C61H88N16O14	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CC4=CC=CC=C4N3)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O	YFDMUNOZURYOCP-XNHQSDQCSA-N	Yes	NA	1268.667	0
5284596	naloxone	"C07252;D08249"	HMDB0015314	C19H21NO4	C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	UZHSEJADLWPNLE-GRGSLBFTSA-N	No	2.1	327.147	0
56998	8-((3-Methoxypropyl)amino)caffeine			C12H19N5O3	CN1C2=C(N=C1NCCCOC)N(C(=O)N(C2=O)C)C	ZZQHGKMTMAORFI-UHFFFAOYSA-N	No	0.1	281.149	0
50225	BUSERELIN	D07259		C60H86N16O13	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	CUWODFFVMXJOKD-UVLQAERKSA-N	No	-0.1	1238.656	0
3488	Glibenclamide	"C07022;D00336"	HMDB0015151	C23H28ClN3O5S	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	No	4.8	493.144	0
444008	tibolone	D01639		C21H28O2	CC1CC2=C(CCC(=O)C2)C3C1C4CCC(C4(CC3)C)(C#C)O	WZDGZWOAQTVYBX-XOINTXKNSA-N	No	2.4	312.209	0
21116448	sulfoximine			H2NOS-	N=[SH-]=O	CDODTSOSQYHFPJ-UHFFFAOYSA-N	No	0.3	63.986	-1
11801	Dansyl chloride			C12H12ClNO2S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl	XPDXVDYUQZHFPV-UHFFFAOYSA-N	No	3.5	269.028	0
6569	2-Butanone	C02845	HMDB0000474	C4H8O	CCC(=O)C	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	No	0.3	72.058	0
11629749	tert-butyl 4-methylbenzoate			C12H16O2	CC1=CC=C(C=C1)C(=O)OC(C)(C)C	GRUSXPIAJWRLRQ-UHFFFAOYSA-N	No	3.7	192.115	0
15413	tert-Butyl methyl ether	C11344	HMDB0061749	C5H12O	CC(C)(C)OC	BZLVMXJERCGZMT-UHFFFAOYSA-N	No	0.9	88.089	0
22541	Di-tert-butyl ether			C8H18O	CC(C)(C)OC(C)(C)C	AQEFLFZSWDEAIP-UHFFFAOYSA-N	No	2	130.136	0
160055	benzene toluene			C13H14	CC1=CC=CC=C1.C1=CC=CC=C1	DALDUXIBIKGWTK-UHFFFAOYSA-N	Yes	NA	170.11	0
7500	ETHYLBENZENE	C07111	HMDB0059905	C8H10	CCC1=CC=CC=C1	YNQLUTRBYVCPMQ-UHFFFAOYSA-N	No	3.1	106.078	0
7809	P-XYLENE	C06756	HMDB0059924	C8H10	CC1=CC=C(C=C1)C	URLKBWYHVLBVBO-UHFFFAOYSA-N	No	3.2	106.078	0
7668	Propylbenzene		HMDB0059877	C9H12	CCCC1=CC=CC=C1	ODLMAHJVESYWTB-UHFFFAOYSA-N	No	3.7	120.094	0
96771	Hippuryl-gly-gly			C13H15N3O5	C1=CC=C(C=C1)C(=O)NCC(=O)NCC(=O)NCC(=O)O	CYQZRSVDAIOAIY-UHFFFAOYSA-N	No	-1	293.101	0
135398675	gamma-Thio-GTP	C01806		C10H16N5O13P3S	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N	XOFLBQFBSOEHOG-UUOKFMHZSA-N	No	-4	538.968	0
2303	71145-03-4	C13758		C16H15F3N2O4	CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC	ZFLWDHHVRRZMEI-UHFFFAOYSA-N	No	3.4	356.098	0
2472	Bunazosin	D07550		C19H27N5O3	CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC	RHLJLALHBZGAFM-UHFFFAOYSA-N	No	2.2	373.211	0
56330	cilazapril	D07699	HMDB0015433	C22H31N3O5	CCOC(=O)C(CCC1=CC=CC=C1)NC2CCCN3CCCC(N3C2=O)C(=O)O	HHHKFGXWKKUNCY-FHWLQOOXSA-N	No	0.6	417.226	0
2162	amlodipine	"C06825;D07450"	HMDB0005018	C20H25ClN2O5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	HTIQEAQVCYTUBX-UHFFFAOYSA-N	No	3	408.145	0
656668	Benidipine	D07509		C28H31N3O6	CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC	QZVNQOLPLYWLHQ-ZEQKJWHPSA-N	No	4.6	505.221	0
61629	Calcium perchlorate			CaCl2O8	[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Ca+2]	ZQAOXERLHGRFIC-UHFFFAOYSA-L	Yes	NA	237.86	0
2754	cilostazol	D01896	HMDB0015297	C20H27N5O2	C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4	RRGUKTPIGVIEKM-UHFFFAOYSA-N	No	3.1	369.216	0
22027059	Sodium 10-undecenoate			C11H20NaO2+	C=CCCCCCCCCC(=O)O.[Na+]	DKYPZNSPQXLRRQ-UHFFFAOYSA-N	Yes	NA	207.136	1
10340	SODIUM CARBONATE	D05283		CNa2O3	C(=O)([O-])[O-].[Na+].[Na+]	CDBYLPFSWZWCQE-UHFFFAOYSA-L	Yes	NA	105.964	0
767	carbonic acid	C01353	"HMDB0000595;HMDB0003538;HMDB0031453"	CH2O3	C(=O)(O)O	BVKZGUZCCUSVTD-UHFFFAOYSA-N	No	-0.1	62	0
19660	carbonate			CO3-2	C(=O)([O-])[O-]	BVKZGUZCCUSVTD-UHFFFAOYSA-L	No	1.2	59.985	-2
2719	chloroquine	"C07625;D02366"	HMDB0014746	C18H26ClN3	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	WHTVZRBIWZFKQO-UHFFFAOYSA-N	No	4.6	319.182	0
501254	LISOFYLLINE	D04748		C13H20N4O3	CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O	NSMXQKNUPPXBRG-SECBINFHSA-N	No	0.7	280.154	0
24247	PERCHLORIC ACID			ClHO4	OCl(=O)(=O)=O	VLTRZXGMWDSKGL-UHFFFAOYSA-N	No	2.3	99.956	0
4311764	Sodium borohydride			BH4Na	[BH4-].[Na+]	YOQDYZUWIQVZSF-UHFFFAOYSA-N	Yes	NA	38.03	0
6918652	Mearnsitrin			C22H22O12	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)OC)O)O)O)O	NAQNISJXKDSYJD-DHWIRCOFSA-N	No	0.8	478.111	0
5316590	56939-52-7			C28H24O16	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O	IXDHJNNHLVGCLC-MXXRNXGISA-N	No	1.7	616.106	0
183137	Myrciacitrin I			C23H26O11	CC1=C(C2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)C)OC(CC2=O)C4=C(C=CC(=C4)O)O)O	XIMHLIFRXMEWEW-HMFSKKNISA-N	No	1	478.148	0
183139	Myrciaphenone B			C21H22O13	CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)O	GXHABJFCOYOIBY-FKRBRYKNSA-N	No	-0.1	482.106	0
446080	(R)-2-aminopropanamide			C3H8N2O	CC(C(=O)N)N	HQMLIDZJXVVKCW-UWTATZPHSA-N	No	-1.4	88.064	0
58167	2,2,5-endo,6-exo,8,8,9,10-Octachlorobornane			C10H10Cl8	C1C2C(C(C(C1(Cl)Cl)(C2(CCl)C(Cl)Cl)CCl)Cl)Cl	YNEKMCSWRMRXIR-UHFFFAOYSA-N	No	5.6	413.823	0
11425987	189005-44-5			C17H16N2O2	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)O	JHGHLTNIQXXXNV-UHFFFAOYSA-N	No	2.6	280.121	0
65945	Deriglidole			C16H21N3	CCCC1(CC2=CC=CC3=C2N1CC3)C4=NCCN4	BADQRNHAZHSOKC-UHFFFAOYSA-N	No	2.3	255.174	0
736190	14173-39-8			C9H10ClNO2	C1=CC(=CC=C1CC(C(=O)O)N)Cl	NIGWMJHCCYYCSF-QMMMGPOBSA-N	No	-0.5	199.04	0
101215395	S-p-Toluylmercapturic acid			C13H15NO4S	CC1=CC=C(C=C1)C(=O)SCC(C(=O)O)NC(=O)C	QHXPWGXGEBJOCG-NSHDSACASA-N	No	1.6	281.072	0
12486	1,2,4,5-TETRABROMOBENZENE			C6H2Br4	C1=C(C(=CC(=C1Br)Br)Br)Br	QCKHVNQHBOGZER-UHFFFAOYSA-N	No	5.1	393.685	0
15942654	(2s,2's)-N,N'-[(2s,3s,4s,5s)-1-Cyclohexyl-3,4-Dihydroxy-6-Phenylhexane-2,5-Diyl]bis[3-Methyl-2-({[methyl(Pyridin-2-Ylmethyl)amino]carbonyl}amino)butanamide]			C44H64N8O6	CC(C)C(C(=O)NC(CC1CCCCC1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)O)NC(=O)N(C)CC4=CC=CC=N4	JQIFSYRTTKZQMY-UNHORJANSA-N	No	5.2	800.495	0
73172	Pyrazinecarbonitrile	C02018		C5H3N3	C1=CN=C(C=N1)C#N	PMSVVUSIPKHUMT-UHFFFAOYSA-N	No	0	105.033	0
83571	4-(4-diethylaminophenylazo)benzenesulfonic acid			C16H19N3O3S	CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O	OORQUAGUOJMPCS-UHFFFAOYSA-N	No	3.3	333.115	0
177994	CS-834			C20H28N2O7S	CC1C2C(C(=O)N2C(=C1SC3CC(=O)NC3)C(=O)OCOC(=O)C(C)(C)C)C(C)O	ZNOVVAJWYUBFMI-JIFFNSBPSA-N	No	1.4	440.162	0
13066885	12033-21-5			MoNi	[Ni].[Mo]	DDTIGTPWGISMKL-UHFFFAOYSA-N	Yes	NA	155.841	0
25079038	Dynorphin (1-12)			C69H114N22O14	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	RPMUYLYFDVEEGF-XLWMICEOSA-N	No	-3.7	1474.888	0
10445774	CHEMBL537401			C10H16N2O2	CCOC1=CN=CC(=C1CN)OCC	DBPIEYLNXRQNRY-UHFFFAOYSA-N	No	0.4	196.121	0
6433510	Magnesium fumarate			C4H2MgO4	C(=CC(=O)[O-])C(=O)[O-].[Mg+2]	QUIOHQITLKCGNW-TYYBGVCCSA-L	Yes	NA	137.98	0
53477792	N-acetyl-Leukotriene E4		HMDB0005084	C25H39NO6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C	BGGYAYMMFYBWEX-KDFQUNDDSA-N	No	4.6	481.25	0
5283136	11-trans-LTE4		HMDB0062286	C23H37NO5S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N	OTZRAYGBFWZKMX-DVFCZEDWSA-N	No	2.1	439.239	0
71464583	lysine tyrosylquinone			C15H21N3O6	C1=C(C(=CC(=O)C1=O)NCCCCC(C(=O)O)N)CC(C(=O)O)N	ATSBFAGKFWTGFG-UWVGGRQHSA-N	No	-6.2	339.143	0
14827778	2-(3-chlorophenyl)histamine			C11H12ClN3	C1=CC(=CC(=C1)Cl)C2=NC=C(N2)CCN	DHGUFKPZDMQBED-UHFFFAOYSA-N	No	1.7	221.072	0
226558	Ethyl Hippurate			C11H13NO3	CCOC(=O)CNC(=O)C1=CC=CC=C1	PTXRQIPIELXJFH-UHFFFAOYSA-N	No	1.2	207.09	0
6321225	Morphine sulfate pentahydrate	D00842		C34H50N2O15S	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.O.O.O.O.O.OS(=O)(=O)O	GRVOTVYEFDAHCL-RTSZDRIGSA-N	Yes	NA	758.293	0
183347	bismuth sucrose octasulfate			C12H22O35S8	C(C1C(C(C(C(O1)(C2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O	UMRJAQRWEYCTLJ-PUGXJXRHSA-N	No	-9.4	981.771	0
6439429	Vuf 8929			C27H27F2NO5	CCN(CCC1=CC=CC=C1)OCC2=C(C=C(C=C2)F)C3=CC=C(C=C3)F.C(=CC(=O)O)C(=O)O	GMPALWBPFJCWPO-BTJKTKAUSA-N	Yes	NA	483.186	0
189144	Mappicine			C19H18N2O2	CCC(C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)C)O	WSXJPXFVULHYMX-KRWDZBQOSA-N	No	1.9	306.137	0
19904564	1,2-Ethanediamine, N1-(2-aminoethyl)-, hydrochloride (1:3)			C4H16Cl3N3	C(CNCCN)N.Cl.Cl.Cl	RDIVLNOKDXZMJS-UHFFFAOYSA-N	Yes	NA	211.041	0
180934	Oxonia Active			C2H6O5	CC(=O)OO.OO	KEUKAQNPUBYCIC-UHFFFAOYSA-N	Yes	NA	110.022	0
9811704	Acarbosa			C25H43NO18	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O)NC3C=C(C(C(C3O)O)O)CO	CEMXHAPUFJOOSV-XGWNLRGSSA-N	No	-8.8	645.248	0
6431162	7-Dehydro DHEA			C19H30O2	CC12CCC3C(=CCC4C3(CCC(C4)O)C)C1CCC2O	UIPWMMPORBHETL-ZEARFOMJSA-N	No	3.1	290.225	0
6917049	Ecraprost	D02723		C28H48O6	CCCCCC(C=CC1C(CC(=C1CCCCCCC(=O)OCCCC)OC(=O)CCC)O)O	HITYEEHTEOQBAC-OSIGYOHNSA-N	No	5.9	480.345	0
5487313	Ro-31-4724			C19H35N3O6	CCOC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)CC(=O)NO	XKRONJXEXGFBRZ-ZNMIVQPWSA-N	No	1.7	401.253	0
145837	Triphenylselanium			C18H15Se+	C1=CC=C(C=C1)[Se+](C2=CC=CC=C2)C3=CC=CC=C3	AMCZOMYXYYYAPT-UHFFFAOYSA-N	No	NA	311.034	1
145836	Triphenylselenonium chloride			C18H15ClSe	C1=CC=C(C=C1)[Se+](C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]	VYQVAVNKQCPAOF-UHFFFAOYSA-M	Yes	NA	346.003	0
122218696	Isokahweol			C20H26O3	CC12CCC3=C(C1=CCC45C2CCC(C4)C(C5)(CO)O)C=CO3	FBPQUOTVJDTLEJ-UQSIQIAASA-N	No	2.7	314.188	0
4369188	ALPHA-CAROTENE	C05433	HMDB0003993	C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C	ANVAOWXLWRTKGA-JLTXGRSLSA-N	No	13.6	536.438	0
136400375	gmp guanosine monophosphate			C20H30N10O17P2	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N.C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N.OP(=O)(O)O	BNWYTRQDPONXLH-IZGCVNAISA-N	Yes	NA	744.127	0
13304188	Dihydroascorbic Acid			C6H10O6	C(C(C1C(C(C(=O)O1)O)O)O)O	SXZYCXMUPBBULW-FORAYFFESA-N	No	-2	178.048	0
101915817	Cordioside			C26H34O12	CC12CC(OC(=O)C1(CC(C3=C(CCCC23)C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)C5=COC=C5	CJULHZZXTRTMJU-DCUQFIQASA-N	No	-0.5	538.205	0
25241756	UNII-22Y9Y8XC4U			C16H21N3O3	C[N+](C)(CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3)[O-]	GZYCQRZFJIZOKU-ZDUSSCGKSA-N	No	1.6	303.158	0
71315605	UNII-XIJ30HC936			C14H14N2O4	C1C(NC(=O)O1)CC2=CC3=C(C=C2)NC=C3CC(=O)O	HJCHJQORBPQIIJ-JTQLQIEISA-N	No	1.3	274.095	0
12749805	phenylmethylsilicone			C7H7Si	C1=CC=C(C=C1)C[Si]	CCDWGDHTPAJHOA-UHFFFAOYSA-N	No	NA	119.032	0
63373	B 186			C22H24ClN3O	CC1=C(C=CC=C1Cl)N2C(=NC3=CC=CC=C3C2=O)CCN4CCCCC4	VRWJGKQWXVIGEE-UHFFFAOYSA-N	No	3.9	381.161	0
387237	NSC680812			C12H11N3O2	CC1=C(C=C2C(=C1)C3=C(N2)NC(=O)NC3=O)C	QWCZOKHSGQMPFY-UHFFFAOYSA-N	No	1.6	229.085	0
121966	dTDP-L-rhamnose	C03319		C16H26N2O15P2	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)O	ZOSQFDVXNQFKBY-CGAXJHMRSA-N	No	-4.8	548.081	0
11629854	2-(4-Isopropylphenyl)-4-methylpyridine			C15H17N	CC1=CC(=NC=C1)C2=CC=C(C=C2)C(C)C	MGPPCPPFIUIAGM-UHFFFAOYSA-N	No	4	211.136	0
126850	2-Hydroxydesmethyltrimipramine			C19H24N2O	CC(CNC)CN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O	LITUUVIRCVGRTI-AWEZNQCLSA-N	No	3.9	296.189	0
5281226	Bixin	C08582	HMDB0035317	C25H30O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O	RAFGELQLHMBRHD-SLEZCNMESA-N	No	7.5	394.214	0
301648	N-(2-sulfanylethyl)octadecanamide			C20H41NOS	CCCCCCCCCCCCCCCCCC(=O)NCCS	WAHDEMVAELVQEM-UHFFFAOYSA-N	No	8.2	343.291	0
123926	3-acetylpyridine adenine dinucleotide			C22H28N6O14P2	CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O	KPVQNXLUPNWQHM-RBEMOOQDSA-N	No	-5.2	662.114	0
5353760	Methoprene acid			C16H28O3	CC(CCCC(C)(C)OC)CC=CC(=CC(=O)O)C	MNYBEULOKRVZKY-TZOAMJEDSA-N	No	4.4	268.204	0
216064	Sophamide			C6H14NO4PS2	COCNC(=O)CSP(=S)(OC)OC	FCUBTKFQDYNIIC-UHFFFAOYSA-N	No	0.7	259.01	0
146058	89567-03-3			C11H11ClN2OS	C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CCl	GDHMBNWVLWMONW-UHFFFAOYSA-N	No	2.6	254.028	0
67874	4-(Trifluoromethyl)phenol		HMDB0014023	C7H5F3O	C1=CC(=CC=C1C(F)(F)F)O	BAYGVMXZJBFEMB-UHFFFAOYSA-N	No	2.8	162.029	0
23671473	Sodium lithocholate			C24H39NaO3	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.[Na+]	AECTYFQKWPXOSR-DGMAEHPPSA-M	Yes	NA	398.28	0
122848	8-Fluorociprofloxacin			C17H17F2N3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCNCC4)F)C(=O)O	CZXWNPNFWRABAP-UHFFFAOYSA-N	No	-0.9	349.124	0
71009	6-aminonaphthalene-1-sulfonamide			C10H10N2O2S	C1=CC2=C(C=CC(=C2)N)C(=C1)S(=O)(=O)N	JMGDYTKDXRQHEE-UHFFFAOYSA-N	No	1.1	222.046	0
53879118	N-(4-Methoxybenzyl)-D-glucamine			C14H23NO6	COC1=CC=C(C=C1)CNCC(C(C(C(CO)O)O)O)O	HINHYGWHKRWVBK-REWJHTLYSA-N	No	-1.9	301.153	0
6442215	Gymnemoside b			C43H66O14	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)O	TUFFPVGNIUQUNL-HVGPGFHUSA-N	No	4.4	806.445	0
11953919	Gymnemic acid I	C08947		C43H66O14	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)COC(=O)C)O	VEFSVJGWJQPWFS-ZXKKMYOJSA-N	No	3.9	806.445	0
165598	N-Acetylhomocysteine			C6H11NO3S	CC(=O)NC(CCS)C(=O)O	REYLLNRLWCBKCM-YFKPBYRVSA-N	No	-0.3	177.046	0
129734851	4-hydroxy-alpha-methyl-phenyl-2-aminoethyl selenide			C18H24N2O2Se	CC(C(C1=CC=C(C=C1)O)N)[Se]C(C)C(C2=CC=C(C=C2)O)N	FWFMONQTJMWPOJ-UHFFFAOYSA-N	No	NA	380.1	0
128796	9-Anthroylcyanide			C16H9NO	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)C#N	FMKFDGUBVPIERQ-UHFFFAOYSA-N	No	3.9	231.068	0
2751795	Horminone			C20H28O4	CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2O)(C)C)C)O	WAZYPYJGZYLHHT-JGRMJRGVSA-N	No	3.1	332.199	0
135743630	1316695-35-8			C11H8FN5	C1=CC2=C(C=C1F)NC=C2C=CC3=NNN=N3	JDBSZVDIUIRSDG-DAFODLJHSA-N	No	2	229.076	0
44134887	104180-31-6			C31H50N6O10	CCC(C)C(C(=O)[O-])NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)N.[NH4+]	SYDVHVWQYOYYJG-UHFFFAOYSA-N	Yes	NA	666.359	0
133087	Spi-501			C24H36ClN5O5S	CCCCN1CCC(C1=O)(CCCN=C(N)N)NS(=O)(=O)C2=CC3=CC(=C(C=C3C=C2)OC)OC.Cl	BQEBDKGJYGKUMP-UHFFFAOYSA-N	Yes	NA	541.213	0
158637	alpha-Arbutin	C12079		C12H16O7	C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O	BJRNKVDFDLYUGJ-ZIQFBCGOSA-N	No	-0.7	272.09	0
18510	Decyl methacrylate			C14H26O2	CCCCCCCCCCOC(=O)C(=C)C	GTBGXKPAKVYEKJ-UHFFFAOYSA-N	No	6.1	226.193	0
129664276	hexanedioldimethacrylate			C14H22O6	CCCCC(C(O)(O)OC(=O)C(=C)C)OC(=O)C(=C)C	SWUXZZKRNRVMLB-UHFFFAOYSA-N	No	2.5	286.142	0
10322853	B-1086			C25H38N2O3S2	CC(C)C(C=CC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)OC)C=CC(CS)N	PHFSQKHHIVKMCH-VZKYLMKOSA-N	No	4.3	478.232	0
9875402	CHEMBL2372043			C31H39N11O12	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C3=CC(=O)NC(=O)N3	KBHUHRKRFDJTDY-VMXMFDLUSA-N	No	-4.3	757.278	0
132991	PD 151,242			C34H45N5O6	CC(C)CC(C(=O)NC(CC1=CN(C2=CC=CC=C21)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)N4CCCCCC4	JVILFANCFWZBFU-ZGIBFIJWSA-N	No	4.5	619.337	0
102164140	P55-TNFR			C57H95N15O22	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CC(C)C)N	NUNLDZUIBWPKLR-VOTKLDOTSA-N	No	-10	1341.678	0
120726	Delcosine			C24H39NO7	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)COC	BMZNJVXOLCBDPZ-UHFFFAOYSA-N	No	-1.1	453.273	0
49767729	14-acetyldelcosine			C26H41NO8	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)O)COC	TUFFXFNBZVRWRL-HAUWQEJRSA-N	No	-0.5	495.283	0
101286217	Lucidusculine			C24H35NO4	CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6OC(=O)C)O)O)C	CZXUYBQFBFSXKM-XHTNUOHHSA-N	No	1.8	401.257	0
160150	Kobusine			C20H27NO2	CC12CCCC34C1C5CC67C3C(C(CC6C4N5C2)C(=C)C7O)O	SYQIMSBCRURKCZ-FUUSBGSBSA-N	No	1.5	313.204	0
122800	Pseudokobusine			C20H27NO3	CC12CCCC34C1C5(CC67C3C(C(CC6C4N5C2)C(=C)C7O)O)O	VDBKGYFMEGDQHS-HAYSWLRJSA-N	No	0.7	329.199	0
17749282	UNII-6PPC7UD22E			C22H33NO3	CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C	AZAZKLKDEOMJBJ-AFJRDBIPSA-N	No	1.2	359.246	0
102585907	1-Acetylluciculine			C24H35NO4	CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)OC(=O)C)C	UGPBLILQWXSKHO-DANLHEGYSA-N	No	1.8	401.257	0
102585908	Dehydroluciculine			C22H31NO3	CCN1C2C3CC4C2(C5CCC4(C1O5)C)C6C37CC(C(C6)O)C(=C)C7O	ULFMQUVPNJZNKM-ACCSBTOJSA-N	No	1.7	357.23	0
102585909	dehydrolucidusculine			C24H33NO4	CCN1C2C3CC4C2(C5CCC4(C1O5)C)C6C37CC(C(C6)O)C(=C)C7OC(=O)C	ZHCWRURMFHHTTG-RAGRHMKSSA-N	No	2.3	399.241	0
3003733	[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonic acid			C11H13N4O5P	C1=CC(OC1N2C=NC3=C(C=CN=C32)N)OCP(=O)(O)O	OQQHFSNNHZTTDN-BDAKNGLRSA-N	No	-1.4	312.062	0
5315272	Talbotaflavone			C30H20O10	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O	YOGANETYFUQWIM-UHFFFAOYSA-N	No	4.8	540.106	0
15172	3-Buten-2-ol, 4-phenyl-			C10H12O	CC(C=CC1=CC=CC=C1)O	ZIJWGEHOVHJHKB-UHFFFAOYSA-N	No	2.1	148.089	0
5369489	4-Phenyl-3-buten-2-ol			C10H12O	CC(C=CC1=CC=CC=C1)O	ZIJWGEHOVHJHKB-BQYQJAHWSA-N	No	2.1	148.089	0
10920854	4-hydroxy-4-phenylbutan-2-one		HMDB0133754	C10H12O2	CC(=O)CC(C1=CC=CC=C1)O	MUVVFSVVVHYLMQ-UHFFFAOYSA-N	No	0.7	164.084	0
3468322	3-(2-Methoxy-5-methylphenyl)-3-phenylpropanoic acid			C17H18O3	CC1=CC(=C(C=C1)OC)C(CC(=O)O)C2=CC=CC=C2	KSLPLDLDQANKOD-UHFFFAOYSA-N	No	3.5	270.126	0
129661851	fucose sulfate			C6H10O9S	CC12C(C(C(C(O1)O)O)O)(OS(=O)(=O)O2)O	DVWPVHDOULFKAN-LHWNDFAXSA-N	No	-3	258.005	0
3081837	Cerium-flamazine			C10H8AgCeN4O5S+2	C1=CC=C(C=C1)S(=O)(=O)[N-]C2=NC=CC=N2.[N+](=O)([O-])[O-].[Ag+].[Ce+3]	BXMWTLWLWGZWPQ-UHFFFAOYSA-N	Yes	NA	542.832	2
89549	BW 247			C16H18ClN	CNCC=C(C1=CC=CC=C1)C2=CC=CC=C2.Cl	DFPFDNHWEJASOG-UHFFFAOYSA-N	Yes	NA	259.113	0
19362196	acetate oxygen			C4H6O5	CC(=O)OOOC(=O)C	MPRWIVBRDAXEAF-UHFFFAOYSA-N	No	0.2	134.022	0
5311109	CHEMBL100421			C23H22N4O3	CC1C(C(C(O1)N2C=C(C3=C2N=CN=C3NC4=CC=CC=C4)C5=CC=CC=C5)O)O	YPWISWJHVQIXIL-DVHMWJAFSA-N	No	3	402.169	0
91974885	Gly-Ser-Ile-Glu-Gly-Arg			C24H43N9O10	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)NC(=O)CN	DUMQGYQGERPDAV-OXMIBSBGSA-N	No	-6.5	617.313	0
134826675	Ser-Ala-Pro-Gly-Thr-Pro			C22H36N6O9	CC(C(C(=O)N1CCCC1C(=O)O)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CO)N)O	IKKXDBCTINUNNG-ODIPTECFSA-N	No	-5.7	528.254	0
134826676	Ser-Ala-Pro-Gly-Thr-Pro-Ser-Arg			C31H53N11O12	CC(C(C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CO)N)O	HGDOYUDINLZISY-FSAFWHHWSA-N	No	-8.5	771.388	0
478792	3,5-dinitro-4-(propylamino)benzenesulfonamide			C9H12N4O6S	CCCNC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]	IOJAESFEVURKSE-UHFFFAOYSA-N	No	1.6	304.048	0
101946956	LFcin-B			C141H224N46O29S3	CCC(C)C1C(=NC(C(=NC(CSSCC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NCC(=NC(C(=O)N2CCCC2C(=NC(C(=N1)O)CO)O)C)O)O)CC(C)C)O)CCCCN)O)CCCCN)O)CCSC)O)CCCNC(=N)N)O)CC3=CNC4=CC=CC=C43)O)CCC(=N)O)O)CC5=CNC6=CC=CC=C65)O)CCCNC(=N)N)O)CCCNC(=N)N)O)N=C(C(CCCCN)N=C(C(CC7=CC=CC=C7)N)O)O)C(=NC(C(C)C)C(=NC(CCCNC(=N)N)C(=NC(CCCNC(=N)N)C(=NC(C)C(=NC(CC8=CC=CC=C8)C(=O)O)O)O)O)O)O)O)C(C)O)O	PHEGMCHJJYMADA-IKGCZBKSSA-N	No	4.5	3122.666	0
5971362	61921-33-3			C9H6ClNO3	C1=CC(=CC=C1C=CC(=O)Cl)[N+](=O)[O-]	RUPXNPWALFDXJD-ZZXKWVIFSA-N	No	3.1	211.004	0
13052	DL-m-Tyrosine			C9H11NO3	C1=CC(=CC(=C1)O)CC(C(=O)O)N	JZKXXXDKRQWDET-UHFFFAOYSA-N	No	-2.4	181.074	0
2773552	4-Nitrophenylboronic acid			C6H6BNO4	B(C1=CC=C(C=C1)[N+](=O)[O-])(O)O	NSFJAFZHYOAMHL-UHFFFAOYSA-N	No	NA	167.039	0
17750224	121669-70-3			C8H11IN2O2	CC(C)(C)OC(=O)N1C=C(C=N1)I	WRCRIGRVTPLDDD-UHFFFAOYSA-N	No	2.2	293.987	0
12741	2-Decanone		HMDB0031409	C10H20O	CCCCCCCCC(=O)C	ZAJNGDIORYACQU-UHFFFAOYSA-N	No	3.7	156.151	0
50222	ENCIPRAZINE			C23H32N2O6	COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC(=C(C(=C3)OC)OC)OC)O	KSQCNASWXSCJTD-UHFFFAOYSA-N	No	2.8	432.226	0
72038	Carvotroline			C18H18FN3	C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCC4=CC=NC=C4	PMXOASNGMJAYTN-UHFFFAOYSA-N	No	2.9	295.148	0
65633	Ritipenem			C10H12N2O6S	CC(C1C2N(C1=O)C(=C(S2)COC(=O)N)C(=O)O)O	IKQNRQOUOZJHTR-UWBRJAPDSA-N	No	-0.8	288.042	0
163692	RIPM-AC			C13H16N2O8S	CC(C1C2N(C1=O)C(=C(S2)COC(=O)N)C(=O)OCOC(=O)C)O	FZKGLCPKPZBGLX-ZDRUMUKXSA-N	No	-0.5	360.063	0
440949	Cellopentaose	C06218		C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O	FTNIPWXXIGNQQF-FFFJRYSISA-N	No	-11.2	828.275	0
9803852	L-MDAM			C21H21N7O5	C=C(CC(C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)O	QCLDSHDOWCMFBV-AWEZNQCLSA-N	No	0.7	451.16	0
129660592	osmolol			C4H6OOs	[CH-]=CC=[CH-].O.[Os+2]	OXDFWYCUIGAOCI-UHFFFAOYSA-N	Yes	NA	262.003	0
52921884	2,3-Dinor-TXB1			C19H34O5	CCCCCC(C=CC1CC(CC(C1CCCCC(=O)O)O)O)O	URVGHNOQCRQJTD-MELXFHLESA-N	No	2.7	342.241	0
65175	Diazoacetyl-DL-Nle-OMe			C9H15N3O3	CCCCC(C(=O)OC)NC(=O)C=[N+]=[N-]	GZUCPCIYJMTPIU-UHFFFAOYSA-N	No	1	213.111	0
53356678	nitrosoperoxycarbonic acid		HMDB0062504	CHNO5	C(=O)(O)OON=O	KSZMOTXUZYNGAZ-UHFFFAOYSA-N	No	0.2	106.985	0
86227	9alpha-Hydroxyarteether			C17H28O6	CCOC1C(C2CC(C(C3C24C(O1)OC(CC3)(OO4)C)C)O)C	WFIMQBUUYYWZTM-UHFFFAOYSA-N	No	2.3	328.189	0
101713979	9alpha-Hydroxyarteether glucuronide			C23H36O12	CCOC1C(C2CC(C(C3C24C(O1)OC(CC3)(OO4)C)C)OC5C(C(C(C(O5)C(=O)O)O)O)O)C	OTJBYSKIPKOPCO-LUKXBDPNSA-N	No	0.9	504.221	0
161963	1,2-dichloro-4-(methylsulfonyl)benzene			C7H6Cl2O2S	CS(=O)(=O)C1=CC(=C(C=C1)Cl)Cl	DNWUINQASFDJJS-UHFFFAOYSA-N	No	2.6	223.947	0
3057128	V 404			C33H38BrNO4	CCC(=O)OCC(C1=CC=CC=C1)C(=O)OC2CC3CCC(C2)[N+]3(C)CC4=CC=C(C=C4)C5=CC=CC=C5.[Br-]	GNADOPZFEQZQBZ-UHFFFAOYSA-M	Yes	NA	591.198	0
177233	(plusmn)YM796			C11H19NO	CC1C(=C)CC2(O1)CCN(CC2)C	HDTOQYUZMCNTBZ-UHFFFAOYSA-N	No	1.2	181.147	0
10511874	2-(2-(2-allyloxy-ethoxy)-ethoxy)-ethanol			C9H18O4	C=CCOCCOCCOCCO	PFUXCENAHWMURC-UHFFFAOYSA-N	No	-0.4	190.121	0
101689528	AGL-517			C38H75NO8	CCCCCCCCCCCCCCCC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC)O	SCBSLJVBXYHZPZ-YJGWKYGISA-N	No	10.7	673.549	0
3043506	ET 11			C7H14ClN3OS	CC(=C)C(=O)NCCSC(=N)N.Cl	POXUCIKSKBCRBE-UHFFFAOYSA-N	Yes	NA	223.055	0
1550846	Cinnamonitrile			C9H7N	C1=CC=C(C=C1)C=CC#N	ZWKNLRXFUTWSOY-QPJJXVBHSA-N	No	2	129.058	0
21252323	Methyl bisnorbiotinyl ketone		HMDB0004822	C9H14N2O2S	CC(=O)CCC1C2C(CS1)NC(=O)N2	ITHUGYGPPSVHRH-FXQIFTODSA-N	No	-0.2	214.078	0
600591	3-Methylbenzofuran-2-carboxylic acid			C10H8O3	CC1=C(OC2=CC=CC=C12)C(=O)O	YMZTUCZCQMQFMK-UHFFFAOYSA-N	No	2.5	176.047	0
193314	3-amino-4-hydroxybutanoic acid			C4H9NO3	C(C(CO)N)C(=O)O	BUZICZZQJDLXJN-UHFFFAOYSA-N	No	-4.1	119.058	0
6918244	Talsaclidine fumarate	D06000		C14H19NO5	C#CCOC1CN2CCC1CC2.C(=CC(=O)O)C(=O)O	SBCXBWBXWKVIFK-PBBCPHEYSA-N	Yes	NA	281.126	0
10165596	N-t-butyl-N'-tetradecyl-3-tetradecylaminopropionamidine			C35H73N3	CCCCCCCCCCCCCCNCCC(=NCCCCCCCCCCCCCC)NC(C)(C)C	MCIDNMJNWYUTMB-UHFFFAOYSA-N	No	13.5	535.58	0
129677164	zinc tryptophan			C11H11NO2Zn	[CH-]=C(CC(C(=O)O)N)C1=CC=CC=[C-]1.[Zn+2]	MAMSNAWBBUAOOI-UHFFFAOYSA-N	Yes	NA	253.008	0
15292094	N-(2,3-Dihydroxypropyl)-3-oxobutanamide			C7H13NO4	CC(=O)CC(=O)NCC(CO)O	CXYMELMXILSGIN-UHFFFAOYSA-N	No	-1.9	175.084	0
27756	16219-75-3			C9H12	CC=C1CC2CC1C=C2	OJOWICOBYCXEKR-UHFFFAOYSA-N	No	2.2	120.094	0
23663619	Potassium propionate			C3H5KO2	CCC(=O)[O-].[K+]	BWILYWWHXDGKQA-UHFFFAOYSA-M	Yes	NA	111.993	0
9896801	Tiqueside	D06165		C39H64O13	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)OC1	GUSVHVVOABZHAH-OPZWKQDFSA-N	No	2.8	740.435	0
9830503	ABT-299			C32H28ClFN4O4S	CC(=O)OC[N+]1=CC=CC(=C1)C2N3C=CC(=C3CS2)C(=O)C4=CN(C5=C4C=CC(=C5)C6=CC=C(C=C6)F)C(=O)N(C)C.[Cl-]	NKIONDJYXPXFFL-JSSVAETHSA-M	Yes	NA	618.15	0
22179	Laurolitsine	C16984		C18H19NO4	COC1=C(C=C2CC3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O	KYVJVURXKAZJRK-LBPRGKRZSA-N	No	2.3	313.131	0
196885	Litebamine		HMDB0038629	C20H21NO4	CN1CCC2=C(C1)C(=C(C3=C2C=CC4=CC(=C(C=C43)OC)O)OC)O	QOWFEPGZJDCIKG-UHFFFAOYSA-N	No	3.5	339.147	0
10359075	secoboldine			C19H21NO4	CNCCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)O)OC)O	QKNYLYLMICOQMM-UHFFFAOYSA-N	No	3.5	327.147	0
10360652	N-Cyanosecoboldine			C20H20N2O4	CN(CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)O)OC)O)C#N	QOHFOPCOVSBUFE-UHFFFAOYSA-N	No	4.2	352.142	0
1108198	STK370496			C22H27NO4	CN(C)CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)OC	IYAWRUZJOPTSGN-UHFFFAOYSA-N	No	4.6	369.194	0
10428283	N-Methylsecopredicentrine			C21H25NO4	CN(C)CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)OC)OC)O	KZWOTXIAZBHENV-UHFFFAOYSA-N	No	4.3	355.178	0
129655	3-chloro-2-hydroxypropanal			C3H5ClO2	C(C(C=O)O)Cl	DLVHCNKXFJLECF-UHFFFAOYSA-N	No	-0.3	107.998	0
86379	126055-13-8			C9H13NO3	CCC1=C(C(=O)C=CN1CCO)O	QEUNHAYEJPIRIA-UHFFFAOYSA-N	No	0.3	183.09	0
23693301	BROMFENAC SODIUM			C15H11BrNNaO3	C1=CC(=C(C(=C1)CC(=O)[O-])N)C(=O)C2=CC=C(C=C2)Br.[Na+]	HZFGMQJYAFHESD-UHFFFAOYSA-M	Yes	NA	354.982	0
53300310	Chemistry 3			C35H46N4O4	C1CCC(CC1)CCN2C(CN(C(=O)C2=O)CCCCC3CNC(=O)C(=O)N3CCC4=CC=CC=C4)CC5=CC=CC=C5	AWTGNOCOTJDBRX-CONSDPRKSA-N	No	6.6	586.352	0
6918293	Valrocemide	D02718		C10H20N2O2	CCCC(CCC)C(=O)NCC(=O)N	RALGCAOVRLYSMA-UHFFFAOYSA-N	No	1.3	200.152	0
5487529	Disprocynium 24			C25H27N2+	CC(C)N1C(=CC2=CC=[N+](C3=CC=CC=C23)C(C)C)C=CC4=CC=CC=C41	TYFOKKOWQOKKCH-UHFFFAOYSA-N	No	6.4	355.217	1
10004133	Disprocynium24			C25H27N2+	CC(C)N1C(=CC2=CC=[N+](C3=CC=CC=C23)C(C)C)C=CC4=CC=CC=C41	TYFOKKOWQOKKCH-UHFFFAOYSA-N	No	6.4	355.217	1
15698633	128396-56-5			C11H13N3OS	C1CN(CCN1)C2=NS(=O)C3=CC=CC=C32	MOBIZCKXBZKGFC-UHFFFAOYSA-N	No	0.5	235.078	0
15959407	Ziprasidone Sulfoxide			C21H21ClN4O2S	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NS(=O)C5=CC=CC=C54	XYYQWGUKBVTGJQ-UHFFFAOYSA-N	No	2.4	428.107	0
101713407	2'-Methylbenzoylecgonine			C17H21NO4	CC1=CC=CC=C1C(=O)OC2CC3CCC(C2C(=O)O)N3C	CADDZCGVBKLPHC-PMOUVXMZSA-N	No	0.1	303.147	0
177894	TCMDC-137283			C16H21N5	CCC(CC)N1C(=CC2=C1C=CC3=C2C(=NC(=N3)N)N)C	YBHNZQJIFKDDHM-UHFFFAOYSA-N	No	3.1	283.18	0
10542	D-Raffinose		"HMDB0003213;HMDB0034072"	C18H32O16	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O	MUPFEKGTMRGPLJ-BQCSWRFHSA-N	No	-5.8	504.169	0
133483	2-Bromo-1-(pyren-1-yl)ethanone			C18H11BrO	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C(=O)CBr	KAEDEGFCOPIKKM-UHFFFAOYSA-N	No	5.5	321.999	0
20152440	6-Hydroxy Ondansetron			C18H19N3O2	CC1=NC=CN1CC2CCC3=C(C2=O)C4=C(N3C)C=CC(=C4)O	LMMFEGYKXLPLFC-UHFFFAOYSA-N	No	1.9	309.148	0
71749264	7-Hydroxyondansetron			C18H19N3O2	CC1=NC=CN1CC2CCC3=C(C2=O)C4=C(N3C)C=C(C=C4)O	DTJUCZWBHDEFRB-UHFFFAOYSA-N	No	1.9	309.148	0
6336385	Ro-31-7837			C17H16N2O2	CC1(CC(C2=C(O1)C=CC(=C2)C#N)C3=CC=CC=[N+]3[O-])C	IPASVSRDRRKZCQ-UHFFFAOYSA-N	No	2	280.121	0
180526	59042-50-1			C8H10Cl2O2	CC1(C(C1C(=O)O)C=C(Cl)Cl)C	LLMLSUSAKZVFOA-XINAWCOVSA-N	No	3.3	208.006	0
16131288	86917-57-9			C62H74N14O10S	CSCCC(C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C8CCCN8	SFUBGXWEUDKBIR-XWYQIVALSA-N	No	2.5	1206.543	0
101030017	HDP-P-ACV			C27H49N5NaO7P	CCCCCCCCCCCCCCCCOCCCOP(=O)(O)OCCOCN1C=NC2=C1N=C(N=C2[O-])N.[Na+]	PYTRZSGYVQQOLA-UHFFFAOYSA-M	Yes	NA	609.327	0
5284655	6ALPHA-HYDROXYESTRADIOL			C18H24O3	CC12CCC3C(C1CCC2O)CC(C4=C3C=CC(=C4)O)O	QZZRQURPSRWTLG-WOVZSMEKSA-N	No	2.7	288.173	0
440168	6beta-Hydroxyestradiol-17beta	C03935		C18H24O3	CC12CCC3C(C1CCC2O)CC(C4=C3C=CC(=C4)O)O	QZZRQURPSRWTLG-UXCAXZQLSA-N	No	2.7	288.173	0
22295472	6beta-hydroxyestrone			C18H22O3	CC12CCC3C(C1CCC2=O)CC(C4=C3C=CC(=C4)O)O	HTORTGVWUGQTHQ-UHOVARLQSA-N	No	1.8	286.157	0
5468799	UC40			C16H16ClNS3	CC=CCSC1=C(C=CC(=C1)NC(=S)C2=C(SC=C2)C)Cl	NLFLVHAFOCGXJG-ONEGZZNKSA-N	No	5.5	353.013	0
75687	(prop-2-en-1-ylsulfanyl)methanimidamide			C4H8N2S	C=CCSC(=N)N	ZXOANPMNJZGRAM-UHFFFAOYSA-N	No	0.8	116.041	0
5138	S-Benzylthiourea			C8H10N2S	C1=CC=C(C=C1)CSC(=N)N	GTRLQRHWPXEBLF-UHFFFAOYSA-N	No	1.7	166.056	0
5370625	trans-Styrylacetic acid			C10H10O2	C1=CC=C(C=C1)C=CCC(=O)O	PSCXFXNEYIHJST-QPJJXVBHSA-N	No	2.3	162.068	0
23505006	trans-Styrylthioacetic acid			C10H10OS	C1=CC=C(C=C1)C=CCC(=O)S	SEUYMUDVXBSSGT-QPJJXVBHSA-N	No	2.8	178.045	0
6442315	Stagninol			C25H36O6	CC=C(C)C(=O)OC1CC2(C(CC=C3C2C(OC3)O)C(C1OC(=O)C(=CC)C)(C)C)C	QIUKKMVHSSDMOM-ADPOFRAMSA-N	No	4.2	432.251	0
129652106	cystine aspartate			C10H15N3O8S2	C1C(C(=O)OOC(=O)C(CSSCC(C(=O)OOC1=O)N)N)N	JPOUDFVBDPIWTE-UHFFFAOYSA-N	No	-2.1	369.03	0
101708593	BB-1433			C17H31N3O5	CC(C)C(C(C(=O)NO)O)C(=O)NC(CC1CCCCC1)C(=O)NC	OOYLWSYMDSXZMO-MJBXVCDLSA-N	No	1.5	357.226	0
131439	Tmag cpd			C34H67ClN2O5	CCCCCCCCCCCCOC(=O)CCC(C(=O)OCCCCCCCCCCCC)NC(=O)C[N+](C)(C)C.[Cl-]	KVPMQCQOEVMOOK-JSSVAETHSA-N	Yes	NA	618.474	0
9852564	Levosemotiadil			C29H32N2O6S	CN1C2=CC=CC=C2SC(C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5	RKXVEXUAWGRFNP-NDEPHWFRSA-N	No	5.1	536.198	0
71464664	Glu-Ile-Val			C16H29N3O6	CCC(C)C(C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCC(=O)O)N	INGJLBQKTRJLFO-UKJIMTQDSA-N	No	-3.3	359.206	0
129645691	CP-116,517			C27H29F3N6O8S	CC(C(=O)NC(C)C(=O)NC1C2C1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N.CS(=O)(=O)O	CYETUYYEVKNSHZ-FYYMMMFISA-N	Yes	NA	654.172	0
54684599	Laflunimus			C15H13F3N2O2	CC1=C(C=CC(=C1)NC(=O)C(=C(C2CC2)O)C#N)C(F)(F)F	GDHFOVCRYCPOTK-QBFSEMIESA-N	No	3.8	310.093	0
79465	Nitrazine Yellow			C16H8N4Na2O11S2	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=NC2=C(C=C3C=C(C=CC3=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	XBLIFEQTVVSTIM-UHFFFAOYSA-L	Yes	NA	541.943	0
135625225	AFB1-N7-guanine			C22H17N5O8	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C(C(OC5OC4=C1)N6C=NC7=C6N=C(NC7=O)N)O	GXTQFZWLCDHVQV-CKJDJMSUSA-N	No	-0.9	479.108	0
115000	azasetron hydrochloride	D01613		C17H21Cl2N3O3	CN1C(=O)COC2=C1C=C(C=C2C(=O)NC3CN4CCC3CC4)Cl.Cl	DBMKBKPJYAHLQP-UHFFFAOYSA-N	Yes	NA	385.096	0
87076723	DOSPA			C54H107N6O5+	CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+](C)(C)CCNC(=O)NCCCNCCCCNCCCN)OC(=O)CCCCCCCC=CCCCCCCCC	FBSZQQMMRJXWBZ-WRBBJXAJSA-O	No	13.9	919.83	1
71587515	UNII-7T9PTJ824O			C28H44N6O8S3	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C.CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C.OS(=O)(=O)O	ZPBKNEYMSRHSSI-UHFFFAOYSA-N	Yes	NA	688.238	0
129725054	1,3-biseicosapentaenoyl-2-gamma-linolenoyl glycerol			C61H92O6	CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC(COC(=O)C=CC=CC=CC=CC=CCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC	JBKHUQDXWFTRAM-BKPPYBQHSA-N	No	21.3	920.689	0
33501	26400-45-3			C8H11NO2	C1CN2C=CC(=C2C1O)CO	QFPRRXUPCPFWKD-UHFFFAOYSA-N	No	-1	153.079	0
4080065	N-heptylbenzamide			C14H21NO	CCCCCCCNC(=O)C1=CC=CC=C1	SPWFOBXEDXDSNL-UHFFFAOYSA-N	No	2.9	219.162	0
90603	2-Methyl-2-phenylpropane-1,3-diol			C10H14O2	CC(CO)(CO)C1=CC=CC=C1	BHEIMYVOVVBWRL-UHFFFAOYSA-N	No	1.2	166.099	0
89605	BRN 3060433			C12H16N2O4	CC(COC(=O)N)(COC(=O)N)C1=CC=CC=C1	PSVWKKQRXCPWBR-UHFFFAOYSA-N	No	1.2	252.111	0
119574	Renzapride			C16H22ClN3O2	COC1=CC(=C(C=C1C(=O)NC2CCN3CCCC2C3)Cl)N	GZSKEXSLDPEFPT-IINYFYTJSA-N	No	2.1	323.14	0
11654	1-BROMO-1-CHLOROETHANE			C2H4BrCl	CC(Cl)Br	QMSVNDSDEZTYAS-UHFFFAOYSA-N	No	2.1	141.918	0
459614	7-(Trifluoromethyl)quinoline			C10H6F3N	C1=CC2=C(C=C(C=C2)C(F)(F)F)N=C1	CMMSEFHVUYEEDY-UHFFFAOYSA-N	No	3	197.045	0
20674	Pipethanate	D08384		C21H25NO3	C1CCN(CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	RZWPJFMNFATBEG-UHFFFAOYSA-N	No	3.5	339.183	0
9952135	APNEA			C18H22N6O4	C1=CC(=CC=C1CCNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)N	XTPOZVLRZZIEBW-SCFUHWHPSA-N	No	0.9	386.17	0
5082939	2-formylbenzoate			C8H5O3-	C1=CC=C(C(=C1)C=O)C(=O)[O-]	DYNFCHNNOHNJFG-UHFFFAOYSA-M	No	1.6	149.024	-1
125300	Nitro-phip			C13H10N4O2	CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1[N+](=O)[O-]	YOWIYVXZLOSSJZ-UHFFFAOYSA-N	No	2.7	254.08	0
71749254	5-Hydroxy-PhIP			C13H12N4O	CN1C2=C(NC(=O)C(=C2)C3=CC=CC=C3)N=C1N	VFOYOLOUKGRSJB-UHFFFAOYSA-N	No	1.1	240.101	0
127195	3-(N-Maleimidopropionyl)biocytin			C23H33N5O7S	C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCN3C(=O)C=CC3=O)NC(=O)N2	KWNGAZCDAJSVLC-OSAWLIQMSA-N	No	-0.7	523.21	0
136703965	Imidazolone B			C12H20N4O6	C(CC(C(=O)O)N)CN=C1NC(=O)C(=N1)CC(C(CO)O)O	AZCGLRCREFXNCU-NBEYISGCSA-N	No	-5.4	316.138	0
545140	Cyclohexyl nitrite			C6H11NO2	C1CCC(CC1)ON=O	NRCNZCLHYWKEDX-UHFFFAOYSA-N	No	1.8	129.079	0
10197871	Zirconium fluoride			F4Zr	[F-].[F-].[F-].[F-].[Zr+4]	OMQSJNWFFJOIMO-UHFFFAOYSA-J	Yes	NA	165.898	0
193970	Ciclafrine HCl	D03485		C15H22ClNO2	C1CCCC2(CC1)NCC(O2)C3=CC(=CC=C3)O.Cl	STXBXEFXNOZIMS-UHFFFAOYSA-N	Yes	NA	283.134	0
22413515	phenylmorpholinol			C10H13NO2	C1COCC(N1O)C2=CC=CC=C2	JSBCZYAQHJRMJH-UHFFFAOYSA-N	No	0.9	179.095	0
135434855	Penciclovir triphosphate			C10H18N5O12P3	C1=NC2=C(N1CCC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N	KGSIOVLUJYQLKR-UHFFFAOYSA-N	No	-5.2	493.016	0
127381	Paeonimetabolin I			C10H14O4	CC1C2CC3(C(CC2=O)(OC1O3)C)O	WXMARWINOVVAEN-UHFFFAOYSA-N	No	-0.2	198.089	0
175456	Prostaglandin M			C16H24O7	C1CC(=O)C(C1C(CC(=O)CCCC(=O)O)O)CCCC(=O)O	XWBICGCZKGTPCH-MBNYWOFBSA-N	No	-0.6	328.152	0
133264	Risarestat	D01715		C16H21NO4S	CCCCCOC1=C(C=C(C=C1)C2C(=O)NC(=O)S2)OCC	CRPGRUONUFDYBG-UHFFFAOYSA-N	No	3.9	323.119	0
71312192	cAMP AM			C13H16N5O8P	CC(=O)OCOP1(=O)OCC2C(O1)C(C(O2)N3C=NC4=C3N=CN=C4N)O	USKCKKDBQFHVEK-OQEAWBJFSA-N	No	-2	401.074	0
9888107	158493-17-5			C28H49NO	CC1CC2C(CCC(=O)N2C)(C3C1C4CCC(C4(CC3)C)C(C)CCCC(C)C)C	XUTZDXHKQDPUMA-MVJJLJOTSA-N	No	8.6	415.381	0
134824707	Pro85-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro96			C69H104N16O15	CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CN=CN4)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C5CCCN5	MDGAUDWOJQYLJG-PPSFWGDDSA-N	No	-0.1	1396.787	0
3057393	H 268			C15H25ClN2	CCCC(C1=CC=CC=C1)N2CCN(CC2)C.Cl	YGTQTFSRQACJSV-UHFFFAOYSA-N	Yes	NA	268.171	0
3081910	Ggpl-I			C46H90NO13P	CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COP(=O)([O-])OCC[N+](C)(C)C)O)O)O)OC(=O)CCCCCCCCCCCCCCC	PUKYWOBGIWMIEA-TYOYAZAFSA-N	No	11.3	895.615	0
15867205	GGPL-III			C49H99N2O17P2+	CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COP(=O)(O)OCC(COP(=O)(O)OCC[N+](C)(C)C)N)O)O)O)OC(=O)CCCCCCCCCCCCCCC	DYUSAFAVUZQTAA-BHDCBWRSSA-O	No	7	1049.642	1
7949	3,5-Dimethylaniline			C8H11N	CC1=CC(=CC(=C1)N)C	MKARNSWMMBGSHX-UHFFFAOYSA-N	No	2	121.089	0
38258	Imidazolidinyl urea	D04513		C11H16N8O8	C(NC(=O)NC1C(=O)NC(=O)N1CO)NC(=O)NC2C(=O)NC(=O)N2CO	ZCTXEAQXZGPWFG-UHFFFAOYSA-N	No	-3.4	388.109	0
56973681	189035-43-6			C112H187N15Na2O70	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)NC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)COC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)O)NC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)COC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)N.[Na+].[Na+]	KMJYGLJORYOCJF-OABTZWTBSA-L	Yes	NA	2909.136	0
135400584	Salicylaldehyde benzoyl hydrazone			C14H12N2O2	C1=CC=C(C=C1)C(=O)NN=CC2=CC=CC=C2O	WKIWEDKDZPIULI-XNTDXEJSSA-N	No	2.2	240.09	0
99759	Hnb hydrazone			C18H14N2O2	C1=CC=C(C=C1)C(=O)NN=CC2=C(C=CC3=CC=CC=C32)O	QQUWFXMXRVAVCX-UHFFFAOYSA-N	No	3.7	290.106	0
71652152	MDAM-S			C13H21NO5S	CC1=CC(=C(C=C1OS(=O)(=O)O)C(C)C)OCCNC	JEYCUVVYSALDCX-UHFFFAOYSA-N	No	-0.5	303.114	0
75409798	828934-43-6			C15H18ClNaO4	C1C(O1)(CCCCCCOC2=CC=C(C=C2)Cl)C(=O)[O-].[Na+]	RPACBEVZENYWOL-RSAXXLAASA-M	Yes	NA	320.079	0
54512545	2-carboxyethane-sulfinic-acid-N-methylamide			C4H9NO3S	CNS(=O)CCC(=O)O	YKDVXTDBRVGERI-UHFFFAOYSA-N	No	-0.8	151.03	0
9812342	AP peptide			C56H74ClN10O14PS	CC(C)CC(C(=O)N)NC(=O)C1(CC1)NC(=O)C(CCC(=O)O)NC(=O)C(CC2=CNC3=C2C=CC(=C3)Cl)NC(=O)C(CC4=CC=C(C=C4)CP(=O)(O)O)NC(=O)C(C)(C)NC(=O)C(CCSC)NC(=O)C(CC5=CC=CC=C5)NC(=O)C	FBKFDSUZBVDZIX-FFGDOFBPSA-N	No	2.2	1208.453	0
2779938	TRIMETHYLTHIOUREA			C4H10N2S	CNC(=S)N(C)C	JAEZSIYNWDWMMN-UHFFFAOYSA-N	No	0.1	118.056	0
23676494	SYN-1012			C12H9N4NaO3S	CN1C=C(N=N1)C=CC=C2C3N(C2=O)C(=CS3)C(=O)[O-].[Na+]	JBOBKVYCFLJNDB-HQOLVFCTSA-M	Yes	NA	312.029	0
9548842	Penam			C5H7NOS	C1CSC2N1C(=O)C2	WSHJJCPTKWSMRR-RXMQYKEDSA-N	No	0	129.025	0
148165	Temiverine hydrochloride			C24H36ClNO3	CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.Cl	JQCLFZVNMLALLU-UHFFFAOYSA-N	Yes	NA	421.238	0
10154317	Ethylenediamine diacetate			C6H16N2O4	CC(=O)O.CC(=O)O.C(CN)N	SAXQBSJDTDGBHS-UHFFFAOYSA-N	Yes	NA	180.111	0
119380	Abt-418			C9H14N2O	CC1=NOC(=C1)C2CCCN2C	ILLGYRJAYAAAEW-QMMMGPOBSA-N	No	1.2	166.111	0
23690939	Naproxen betainate			C19H25NNaO5+	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].C[N+](C)(C)CC(=O)O.[Na+]	JCXJKIJLRHYGPE-KLQYNRQASA-N	Yes	NA	370.163	1
129636169	14-eicosatrienoic acid			C20H34O2	CCCCCC=CCCCCCCC=CC=CCCC(=O)O	IXOBNOIYKQCPIW-FYKXFIGRSA-N	No	7.2	306.256	0
101282	Bis(2,4-Dinitrophenyl) carbonate			C13H6N4O11	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	VJAMBZRWYAAZSN-UHFFFAOYSA-N	No	3	394.003	0
6433516	Phazyme			C6H18O4Si3	CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O	AMTWCFIAVKBGOD-UHFFFAOYSA-N	Yes	NA	238.051	0
56842071	Ardacin			C68H60Cl4N8O26	CCC(=O)NC1C(C(C(OC1O)C(=O)O)O)O.CNC1C2=CC(=C(C=C2)O)OC3=CC(=C(C(=C3)C4C(=O)NC5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7Cl)C(C8C(=O)NC(C9=CC(=CC(=C9C2=C(C=CC(=C2)C(C(=O)N8)NC5=O)O)O)O)C(=O)O)O)Cl)O)OC2=C(C=C(C=C2)C(C(C(=O)N4)NC1=O)O)Cl)Cl)O	ZHRODENVJFUAFN-PNKCYDOPSA-N	Yes	NA	1546.234	0
101701361	Trovafloxacin glucuronide			C26H23F3N4O9	C1C2C(C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)F	GTZVGNAECYGIIQ-FNBLBSGVSA-N	No	-1.8	592.142	0
9868751	N-Acetyltrovafloxacin			C22H17F3N4O4	CC(=O)NC1C2C1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F	CMOSICBJHWQANO-NCNPBXTDSA-N	No	2.8	458.12	0
101701362	N-Acetyltrovafloxacin glucuronide			C28H25F3N4O10	CC(=O)NC1C2C1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)OC6C(C(C(C(O6)C(=O)O)O)O)O)F	SAAXCVQLBCIWJA-UOAHYCAUSA-N	No	0.7	634.152	0
3264	Estradiol, diacetate			C22H28O4	CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C	VQHQLBARMFAKSV-UHFFFAOYSA-N	No	3.4	356.199	0
11232920	SCHEMBL2220368			C18H30N4O2	CC1=C(C=CC(=C1)N2CCCNCCNCCCNCC2)C(=O)O	VJKMLRQXXMFFCW-UHFFFAOYSA-N	No	-1.1	334.237	0
101706120	N-acetyl-3-aminotyrosine			C11H14N2O4	CC(=O)NC(CC1=CC(=C(C=C1)O)N)C(=O)O	TYCJOCZVDKMTNV-VIFPVBQESA-N	No	0.1	238.095	0
21927730	benzene methanol			C7H10O	CO.C1=CC=CC=C1	KGYGBOORGRYDGQ-UHFFFAOYSA-N	Yes	NA	110.073	0
164444	GP-531			C16H21N5O4	C1=CC=C(C=C1)CNCC2C(C(C(O2)N3C=NC(=C3N)C(=O)N)O)O	LECUGLHMNZTZQB-XNIJJKJLSA-N	No	-0.4	347.159	0
4368810	2-Chlorobenzoate			C7H4ClO2-	C1=CC=C(C(=C1)C(=O)[O-])Cl	IKCLCGXPQILATA-UHFFFAOYSA-M	No	2.7	154.99	-1
20055509	SCOPOLAMINE HYDROBROMIDE TRIHYDRATE			C17H28BrNO7	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br	LACQPOBCQQPVIT-CQPQIMGBSA-N	Yes	NA	437.105	0
22921699	Hydrobromide trihydrate			BrH7O3	O.O.O.Br	QCTXWRYDBQJQIL-UHFFFAOYSA-N	Yes	NA	133.958	0
6603108	Scopolamine hydrobromide			C17H22BrNO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br	WTGQALLALWYDJH-WYHSTMEOSA-N	Yes	NA	383.073	0
656679	6533-68-2	D02071		C17H28BrNO7	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br	LACQPOBCQQPVIT-BMGYFXACSA-N	Yes	NA	437.105	0
134595	Pregnenolone-3,21-disulfate			C21H32O9S2	CC12CCC3C(C1CCC2C(=O)COS(=O)(=O)O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C	CBOVWLYQUCVTFA-WPWXJNKXSA-N	No	2.8	492.149	0
21978327	Pyridin-Aceton			C8H11NO	CC(=O)C.C1=CC=NC=C1	JVXZJEUVAOVXIX-UHFFFAOYSA-N	Yes	NA	137.084	0
162825	Lincospectin			C32H60N4O17S2	CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.CC(C)C1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.OS(=O)(=O)O	ONXOKWFYBIQOFQ-VSXSCALHSA-N	Yes	NA	836.339	0
28892	Butamirate	D07594		C18H29NO3	CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC	DDVUMDPCZWBYRA-UHFFFAOYSA-N	No	3.3	307.215	0
28891	Butamirate citrate	D03184		C24H37NO10	CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	JVKMHUAWFDGPTF-UHFFFAOYSA-N	Yes	NA	499.242	0
5464100	Monoxerutin			C29H34O17	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	MBHXKZDTQCSVPM-NKEGIDLKSA-N	No	-1.6	654.18	0
7012	2-Phenylbutyric acid		HMDB0000329	C10H12O2	CCC(C1=CC=CC=C1)C(=O)O	OFJWFSNDPCAWDK-UHFFFAOYSA-N	No	2.3	164.084	0
5353461	N-Acetyl-D-sphingosine			C20H39NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O	BLTCBVOJNNKFKC-FOCLMDBBSA-N	No	5.5	341.293	0
11757703	isozeaxanthin		HMDB0036922	C40H56O2	CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(CCC2(C)C)O)C)C)C	GYZWNQLEQAGWGD-DKLMTRRASA-N	No	10.6	568.428	0
5487205	Desfuroyl Ceftiofur			C14H15N5O5S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CS)C(=O)O	OITCOWCNESRWSM-GHXIOONMSA-N	No	-1	429.024	0
63340	2-Methyl-3-(4-chlorophenyl)quinazolin-4-one			C15H11ClN2O	CC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)Cl	CDVPWZBQQSFPFX-UHFFFAOYSA-N	No	2.8	270.056	0
137185880	iron tetraphenylporphine sulfonate			C44H29FeN4O3S-	C1=CC=C(C=C1)C2=C3C=C4C=CC(=N4)C=C5C=CC(=CC6=NC(=C(C(=C2C7=CC=CC=C7)N3)C8=CC=CC=C8)C(=C6S(=O)(=O)[O-])C9=CC=CC=C9)N5.[Fe]	FRLGYZZMZOKYAL-UHFFFAOYSA-M	Yes	NA	749.131	-1
9852588	ICE Inhibitor IV			C33H42N4O10	CC1=C(C(=CC=C1)C)C(=O)OCC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C	LOACDHZQOPEFKK-NFJAKAEBSA-N	No	2.6	654.29	0
132930	Cvs 738			C23H40N6O6	CCCC(CCC)C(=O)NC(CC(=O)O)C(=O)NC(=O)C1CCCN1C(CCCN=C(N)N)C=O	CRHKGQIDYFCEIW-BZSNNMDCSA-N	No	-1.9	496.301	0
14950600	1-Oxo-2,3-dihydro-1H-indene-4-carboximidamide			C10H10N2O	C1CC(=O)C2=C1C(=CC=C2)C(=N)N	ATXHUWAEELZVAF-UHFFFAOYSA-N	No	0.6	174.079	0
406609	MAGE-3 Peptide			C53H79N13O10	CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N	PQGCYSRGXCORLN-UHFFFAOYSA-N	No	0.2	1057.607	0
23691688	Lauryl sarcosine sodium			C15H30NNaO2	CCCCCCCCCCCCN(C)CC(=O)[O-].[Na+]	ADWNFGORSPBALY-UHFFFAOYSA-M	Yes	NA	279.217	0
7810	4-Chlorotoluene	C14451		C7H7Cl	CC1=CC=C(C=C1)Cl	NPDACUSDTOMAMK-UHFFFAOYSA-N	No	3.3	126.024	0
9547700	Vitamin D5			C29H48O	CCC(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)C(C)C	RMDJVOZETBHEAR-GHTRHTQZSA-N	No	8.7	412.371	0
5354503	Sitosterol acetate			C31H52O2	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C	PBWOIPCULUXTNY-LBKBYZTLSA-N	No	9.9	456.397	0
6440985	CHEMBL21409			C30H50O2	CC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)CCC=C(C)CCC2C(O2)(C)C	KABSNIWLJXCBGG-TXLDAEQNSA-N	No	9	442.381	0
65940	Linotroban			C14H15NO5S2	C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=C(S2)OCC(=O)O	ISSKMEQROMFEHL-UHFFFAOYSA-N	No	2.5	341.039	0
16760499	ha-1004			C12H17Cl2N5O2S	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N.Cl.Cl	PMTUBVLLVFJRLK-UHFFFAOYSA-N	Yes	NA	365.048	0
135425254	FOLATE SODIUM	D07985		C19H17N7Na2O6	C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.[Na+].[Na+]	SWIRFWUEJODNRG-LTCKWSDVSA-L	Yes	NA	485.104	0
92964	Perezone			C15H20O3	CC1=CC(=O)C(=C(C1=O)O)C(C)CCC=C(C)C	JZXORCGMYQZBBQ-SNVBAGLBSA-N	No	3.4	248.141	0
6454906	E-10-Hydroxyamitriptyline		HMDB0013888	C20H23NO	CN(C)CCC=C1C2=CC=CC=C2CC(C3=CC=CC=C31)O	GHWBJXOKAFHZAI-SFQUDFHCSA-N	No	3.9	293.178	0
128847	2-(4-Methoxybenzamido)acetic acid		HMDB0131190	C10H11NO4	COC1=CC=C(C=C1)C(=O)NCC(=O)O	SIEIOUWSTGWJGE-UHFFFAOYSA-N	No	-0.2	209.069	0
197146	Hexasodium tetraphosphate			Na6O13P4	[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	TVHALOSDPLTTSR-UHFFFAOYSA-H	Yes	NA	469.768	0
135888	M1G-dR			C13H13N5O4	C1C(C(OC1N2C=NC3=C2N=C4N=CC=CN4C3=O)CO)O	QZDHOBJINVXQCJ-YIZRAAEISA-N	No	-1.3	303.097	0
15788279	158365-55-0			C12H10O2	COC1=CC2=C(C=CC=C2C=O)C=C1	WYDUFXRPFJPXGH-UHFFFAOYSA-N	No	2.6	186.068	0
16078985	LWH-63 hydrochloride			C24H35ClN4O	CCN(CCCCO)C1=NC(=NC2=C1C(=C(N2C3=C(C=C(C=C3C)C)C)C)C)C.Cl	DKVWSJKPRJIFPC-UHFFFAOYSA-N	Yes	NA	430.25	0
16606	CRESYL GLYCIDYL ETHER			C10H12O2	CC1=CC=C(C=C1)OCC2CO2	CUFXMPWHOWYNSO-UHFFFAOYSA-N	No	2	164.084	0
26175	MMDA			C11H15NO3	CC(CC1=CC2=C(C(=C1)OC)OCO2)N	YQYUWUKDEVZFDB-UHFFFAOYSA-N	No	1.6	209.105	0
439267	Phenylacetyl CoA			C29H42N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC4=CC=CC=C4)O	ZIGIFDRJFZYEEQ-FFJUWABQSA-N	No	-4	885.157	0
87453724	epoxycholestanol			C27H46O2	CC(CCCC1(C(O1)O)C)C2CCC3C2(CCC4C3CCC5C4(CCCC5)C)C	FCUMSMGQUZZANG-KATNNCIRSA-N	No	8.7	402.35	0
23662338	Sodium isonicotinate			C6H4NNaO2	C1=CN=CC=C1C(=O)[O-].[Na+]	PVXCGWNPDFFPOV-UHFFFAOYSA-M	Yes	NA	145.014	0
12358784	24-Methylcholesterol			C28H48O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	SGNBVLSWZMBQTH-QGOUJLTDSA-N	No	8.8	400.371	0
16157844	Calpain Inhibitor Peptide			C140H227N35O44S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C5CCCN5C(=O)C(CC(=O)O)N	PIPSVIJMEZNWGW-ULDLRERSSA-N	No	-11.3	3135.636	0
8588	3-AMINO-9-ETHYLCARBAZOLE			C14H14N2	CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31	OXEUETBFKVCRNP-UHFFFAOYSA-N	No	3	210.116	0
54528025	dinitroaniline sulfonamide			C6H6N4O6S	C1=CC=C(C(=C1)N([N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]	YUMNUECSUFBURX-UHFFFAOYSA-N	No	0.4	262.001	0
12314096	Benzoyl-beta-D-glucoside			C13H16O7	C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O	LVFCLUMIBMHAFL-HMUNZLOLSA-N	No	-1	284.09	0
680371	AKGOVCZEXSSJHQ-UHFFFAOYSA-N			C20H19NO2	C1CN(CCC12CC3=CC=CC=C3C2=O)C(=O)C4=CC=CC=C4	AKGOVCZEXSSJHQ-UHFFFAOYSA-N	No	3.2	305.142	0
288560	5-Fluoroisatoic anhydride			C8H4FNO3	C1=CC2=C(C=C1F)C(=O)OC(=O)N2	UBKGOWGNYKVYEF-UHFFFAOYSA-N	No	1.1	181.018	0
22833295	Strychnine sulfate			C42H46N4O8S	C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75.C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75.OS(=O)(=O)O	GOOCRIHPADOQAS-ZNUXJMJHSA-N	Yes	NA	766.304	0
476055	1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[3-(triazol-1-yl)pyrrolidin-1-yl]quinoline-3-carboxylic acid			C20H20FN5O4	COC1=C2C(=CC(=C1N3CCC(C3)N4C=CN=N4)F)C(=O)C(=CN2C5CC5)C(=O)O	TVXONVWWGIXZKT-UHFFFAOYSA-N	No	2.3	413.15	0
188923	Querglanin			C23H28O11	CC1=CC(=C(C=C1O)C(C)C)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O	HIQCPXXJKQKGEJ-OXUVVOBNSA-N	No	1.5	480.163	0
188924	Isoquerglanin			C23H28O11	CC1=CC(=C(C=C1O)C(C)C)OC2C(C(C(C(O2)CO)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O	FXEKONTUQLLWJB-JJYSZZJESA-N	No	2.1	480.163	0
10106139	2-Methoxycanthin-6-one		HMDB0041064	C15H10N2O2	COC1=NC2=C3C(=C1)C4=CC=CC=C4N3C(=O)C=C2	CDWAXMGQLZGHDU-UHFFFAOYSA-N	No	2.7	250.074	0
129668029	lead stearate lead			C72H140O8Pb2	CCCCCCCCCCCCCCCCCC(=O)O[Pb]OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)O[Pb]OC(=O)CCCCCCCCCCCCCCCCC	IYOHZYPEHPPRNS-UHFFFAOYSA-J	Yes	NA	1549.008	0
375955	Dioncophyllacine A			C26H27NO4	CC1=CC(=C2C(=C1C3=C(C4=C(C=C3)C(=C(N=C4C)C)OC)OC)C=CC=C2OC)OC	MRGWVJULKVHKDF-UHFFFAOYSA-N	No	6	417.194	0
24472	2-Chlorooxirane	C20303		C2H3ClO	C1C(O1)Cl	WBNCHVFLFSFIGK-UHFFFAOYSA-N	No	0.6	77.987	0
19762805	Asp-Pro-Arg			C15H26N6O6	C1CC(N(C1)C(=O)C(CC(=O)O)N)C(=O)NC(CCCN=C(N)N)C(=O)O	ZKAOJVJQGVUIIU-UHFFFAOYSA-N	No	-6.3	386.191	0
114233	1-(4-isopropylcyclohexyl)ethanol			C11H22O	CC(C)C1CCC(CC1)C(C)O	NEHPIUGJDUWSRR-UHFFFAOYSA-N	No	3.4	170.167	0
44148058	GT 106			C13H28NO3PS	CCOP(=O)(OCC)SCCN(C)C1CCCCC1	HTFIINFQSOLLOY-UHFFFAOYSA-N	No	2.5	309.153	0
126860	SF 6,5			C12H24N4O3	C(CCC(=O)NCCCCC(=O)O)CCN=C(N)N	BULXDAAOZVOYBI-UHFFFAOYSA-N	No	-0.8	272.185	0
164260	128851-36-5			C11H7BrN2O5S	C1C(=O)NC(=O)N1S(=O)(=O)C2=C(C3=CC=CC=C3O2)Br	ZJSUDHQFSBHLDV-UHFFFAOYSA-N	No	1.7	357.926	0
24779624	GS 1500			C31H44O3S	CC(CSC1=CC=CC(=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	FWRFAYZHYQBYOY-GRWVKNQXSA-N	No	5.8	496.301	0
129737845	eb1213			C31H44O4	CC(COC1=CC=CC(=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	VGFVBXSHQJLSKO-UWHKAZEMSA-N	No	5.3	480.324	0
129770	Sdz-ict-322			C17H18N2O3	CN1C2CC(CC1C3C2O3)OC(=O)C4=CNC5=CC=CC=C54	NVYPANNIKFKQTB-LECBKJRHSA-N	No	2.8	298.132	0
189733	Aldoifosfamide	C16556	HMDB0060588	C7H15Cl2N2O3P	C(COP(=O)(NCCCl)NCCCl)C=O	IPTJZZUYNOWWHM-UHFFFAOYSA-N	No	-0.4	276.02	0
126592	beta-L-Dioxolane-cytidine			C8H11N3O4	C1C(OC(O1)CO)N2C=CC(=NC2=O)N	RXRGZNYSEHTMHC-COBSHVIPSA-N	No	-1.7	213.075	0
93293	Mercaptomethylmercury			CH4HgS	C[Hg+].[SH-]	QLUDOTVEUINHQY-UHFFFAOYSA-M	Yes	NA	249.974	0
71597262	LLDWCVRLGRYLLRRLKT			C104H176N32O23S	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)N	LYAXRMBUGPVMNZ-XRAZRZKUSA-N	No	-3.2	2274.334	0
9867828	ONO-AP-324			C28H25NO4	C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=O)CCC3=CC=CC4=C3C=CC=C4OCC(=O)O	YAPFKFDLARVWDB-UHFFFAOYSA-N	No	5.4	439.178	0
88389	20170-32-5			C17H26O3	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O	WPMYUUITDBHVQZ-UHFFFAOYSA-N	No	4.7	278.188	0
128576	Aristoloside			C23H21NO13	COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O	GMKHAVDYTAXBIY-BSTKLLGTSA-N	No	1.4	519.101	0
91895264	Lamotrigine N2-glucuronide			C15H16Cl2N5O6+	C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C([N+](=N2)C3C(C(C(C(O3)C(=O)O)O)O)O)N)N	IEVMENHZPOWVGO-NJMOVEGISA-O	No	0.1	432.048	1
56841716	154835-97-9			C8H8CaCl6KMgNa5O9	CC(=O)[O-].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+].[Na+].[Na+].[Mg+2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[Ca+2]	TYTSYCWTLAWMKI-UHFFFAOYSA-D	Yes	NA	677.687	0
1617430	81338-23-0			C7H16NO5P	C(CCC(C(=O)O)N)CCP(=O)(O)O	MYDMWESTDPJANS-ZCFIWIBFSA-N	No	-3.6	225.077	0
2295	methyl 5-[2-(5-nitrofuran-2-yl)ethenyl]furan-2-carboxylate			C12H9NO6	COC(=O)C1=CC=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-]	YDJPHSNZGRVPCK-UHFFFAOYSA-N	No	2.7	263.043	0
267524	MLS000737266			C13H10N2O3	C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)O)C(=O)O	CKWHWHUIUBKIER-UHFFFAOYSA-N	No	2.9	242.069	0
21253562	Malonitrile			C4H4N2O	C(C#N)C(C#N)O	JXPDNDHCMMOJPC-UHFFFAOYSA-N	No	-0.9	96.032	0
93516	Tebupirimfos	C18692		C13H23N2O3PS	CCOP(=S)(OC1=CN=C(N=C1)C(C)(C)C)OC(C)C	AWYOMXWDGWUJHS-UHFFFAOYSA-N	No	4.2	318.117	0
136406	2,6-dimethylbenzamide			C9H11NO	CC1=C(C(=CC=C1)C)C(=O)N	NXDXMSTXCYCUGG-UHFFFAOYSA-N	No	0.9	149.084	0
151085	1,3-Pentanediol			C5H12O2	CCC(CCO)O	RUOPINZRYMFPBF-UHFFFAOYSA-N	No	0.2	104.084	0
21989009	1,3-pentanediol diisobutyrate			C13H24O4	CCC(CCOC(=O)C(C)C)OC(=O)C(C)C	QDTNXEALODDDCQ-UHFFFAOYSA-N	No	3.4	244.167	0
101997	1165-28-2			C21H36O3	CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O	SCPADBBISMMJAW-OYMMSLOLSA-N	No	3.8	336.266	0
82482	10238-28-5			C11H13NO7	C1C(C(C(C(O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O	MLJYKRYCCUGBBV-LMLFDSFASA-N	No	-0.3	271.069	0
16132153	83608-80-4			C90H146N30O21	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CN	JECIBNXRPCZGQN-VKJHYFBDSA-N	No	-8.8	1983.128	0
73745515	Tjn-505			C30H42ClNO7	CCN1CC2CCC(C34C2CC(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC.Cl	OTWHFNPJXVKZPR-UHFFFAOYSA-N	Yes	NA	563.265	0
124156	6-Aap nucleoside			C10H11N7O4	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N=[N+]=[N-]	RPEDALNTACVIFY-VTHZCTBJSA-N	No	0.6	293.087	0
11141105	CHEMBL344509			C16H16N2O4	C1C(C2=C(O1)C=C(C=C2)OCC3=CC=CC=C3)N(C(=O)N)O	FYAQEFBDKOWIIL-UHFFFAOYSA-N	No	1.4	300.111	0
129693838	2,3,7,8-tetrachlorobibenzo-p-dioxin			C16H8Cl4O4	C1=CC=C2C(=C1)OC=C(O2)C3(C(OC4=C(O3)C(=C(C=C4)Cl)Cl)Cl)Cl	BOZYGTLIAGADEI-UHFFFAOYSA-N	No	5.4	405.915	0
3081352	HSR-609			C21H25FN2O5	C1CN(CCC1=C2C3=C(C=C(C=C3)F)OCC4=C2N=CC=C4)CCC(=O)O.O.O	CWNCDQYLHMXURI-UHFFFAOYSA-N	Yes	NA	404.175	0
1222	(RS)-MCPG			C10H11NO4	CC(C1=CC=C(C=C1)C(=O)O)(C(=O)O)N	DNCAZYRLRMTVSF-UHFFFAOYSA-N	No	-2	209.069	0
119029	BW 373U86			C27H37N3O2	CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC(=CC=C2)O)N3CC(N(CC3C)CC=C)C	LBLDMHBSVIVJPM-YZIHRLCOSA-N	No	4.6	435.289	0
18320449	2-Ethyl-2-hydroxymethyl-1,3-propanediol Trimethacrylate			C18H32O9	CCC(CO)(CO)CO.CC(=C)C(=O)O.CC(=C)C(=O)O.CC(=C)C(=O)O	JMWGZSWSTCGVLX-UHFFFAOYSA-N	Yes	NA	392.205	0
21200966	styrene styrene styrene			C24H24	C=CC1=CC=CC=C1.C=CC1=CC=CC=C1.C=CC1=CC=CC=C1	DAONBNNRBFCSLS-UHFFFAOYSA-N	Yes	NA	312.188	0
6992509	13640-39-6			C9H15N3O6	C(CC(=O)NCC(=O)NCC(=O)O)C(C(=O)O)N	RWAZIEYJAWTKLB-YFKPBYRVSA-N	No	-4.8	261.096	0
129628395	bis-carboxyethylcarboxyfluorescein			C25H16O11	CC(C(=O)O)(C(=O)O)OC(=O)C1=CC(=CC2=C1C3(C4=C(O2)C=C(C=C4)O)C5=CC=CC=C5C(=O)O3)O	PXHHAGPVYFSPOD-UHFFFAOYSA-N	No	2.9	492.069	0
131770002	10-alpha-Methoxy-9,10-dihydrolysergol		HMDB0060995	C17H22N2O2	CN1CC(CC2(C1CC3=CNC4=CC=CC2=C34)OC)CO	JGQZSBLQHCTAJF-NFXPUDJFSA-N	No	1.4	286.168	0
129848651	3-diazole-4-sulfonic acid			C3H6N2O3S	C1C(=CNN1)S(=O)(=O)O	IXJJAUPORZXCNL-UHFFFAOYSA-N	No	-3.7	150.01	0
11724682	65456-84-0			C14H22N6O4	CCCCNC1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N	OQQOFNMNLZCUPG-QYVSTXNMSA-N	No	0.5	338.17	0
14128697	Glutathione palmitamide			C26H47N3O7S	CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O	OPZUFCSODCAIIR-SFTDATJTSA-N	No	5.4	545.313	0
4571095	Lewis x Trisaccharide			C20H35NO15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)O)NC(=O)C)O)O)O	HBBOZFUQJDYASD-UHFFFAOYSA-N	No	-5.8	529.201	0
16211024	beta-Escin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-YSYFQUGBSA-N	No	0.7	1130.551	0
44388229	LALF-14			C90H141N27O19S2	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)CC3=CC=CC=C3)C(C)O)CCCCN)NC(=O)CN)C(=O)NCC(=O)O)CCCCN)CC4=CC=C(C=C4)O)CCCCN)CC5=CNC6=CC=CC=C65)CCCCN	MQQFFPONLBHTSV-FLGVNWGKSA-N	No	-5.1	1968.034	0
134158085	MK-397			C99H148N2O28	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O	VBPOFUHCXIRECN-ZWZBFTKFSA-N	Yes	NA	1814.025	0
72192437	Spindlactone B			C27H22N2O5	CCN(CC1=CC=NC=C1)CC2=C(C=CC3=C2OC(=O)C=C3C4=CC5=CC=CC=C5OC4=O)O	IGRGLGHQFJOWOD-UHFFFAOYSA-N	No	3.4	454.153	0
9882	PROFADOL			C14H21NO	CCCC1(CCN(C1)C)C2=CC(=CC=C2)O	VFUGCQKESINERB-UHFFFAOYSA-N	No	3.2	219.162	0
14429105	5,6-DiHETE			C20H32O4	CCC=CCC=CCC=CCC=CCC(C(CCCC(=O)O)O)O	VPXVODYVPILPRC-LTKCOYKYSA-N	No	3.8	336.23	0
68223	Fenethazine	D02602	HMDB0240228	C16H18N2S	CN(C)CCN1C2=CC=CC=C2SC3=CC=CC=C31	PFAXACNYGZVKMX-UHFFFAOYSA-N	No	4.2	270.119	0
65248	Lithium succinate			C4H6LiO4+	[Li+].C(CC(=O)O)C(=O)O	LQNUMILKBSMSMM-UHFFFAOYSA-N	Yes	NA	125.043	1
108029	RU 24969			C14H16N2O	COC1=CC2=C(C=C1)NC=C2C3=CCNCC3	KRVMLPUDAOWOGN-UHFFFAOYSA-N	No	1.8	228.126	0
181029	101724-61-2			C11H11N5O2	C1=CC=C(C=C1)COC2=NC(=NC(=C2N=O)N)N	MBQPVHNJEDDVCF-UHFFFAOYSA-N	No	1.2	245.091	0
9860003	CHEMBL121479			C11H11N5O3	C1=CC=C(C=C1)COC2=NC(=NC(=C2[N+](=O)[O-])N)N	VLVHHGNPHBVEIG-UHFFFAOYSA-N	No	1.7	261.086	0
9816044	19916-72-4			C11H13N5O	C1=CC=C(C=C1)COC2=NC(=NC(=C2N)N)N	QGOLEGLENLEGAL-UHFFFAOYSA-N	No	0.6	231.112	0
14384660	2-Nitrosopyrimidine			C4H3N3O	C1=CN=C(N=C1)N=O	FLFZMCJIHCDWKG-UHFFFAOYSA-N	No	-0.1	109.028	0
23547107	n6-iminoethyl-l-lysine			C8H17N3O2	C(CCNCC=N)CC(C(=O)O)N	FOFYPECJVAGEIX-ZETCQYMHSA-N	No	-2.9	187.132	0
119343	Npc-567			C60H87N19O13	C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)N2CC(CC2C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O)O	RBIXVHPHNGXTCI-QJTYZATASA-N	No	-5.9	1281.673	0
6437954	N 771			C18H18BrCl2NS	CN(C)CCC=C1C2=C(C=CC(=C2)Cl)SC3=C1C=C(C=C3)Br.Cl	XQDSMZHQEGMUCW-CYBPKNTASA-N	Yes	NA	428.972	0
49789083	Saxitoxinol			C10H17N7O3	C1CN2C(=NC(C3C2(C1O)NC(=N3)N)COC(=O)N)N	NILHUXIFTLLDPJ-TXDDJGQJSA-N	No	-3.9	283.139	0
22011717	urea-acrylamide			C4H9N3O2	C=CC(=O)N.C(=O)(N)N	NLJUOWMZPAVXHU-UHFFFAOYSA-N	Yes	NA	131.069	0
18471829	Celestone Soluspan			C22H30FNaO8P+	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C.[Na+]	MQRFYYBWKRACSJ-UHFFFAOYSA-N	Yes	NA	495.156	1
124117	Iron bleomycin			C55H80FeN17O21S3	CC1=C(N=C(N=C1N)C(CC(=N)[O-])NCC(C(=N)[O-])N)C(=NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=N)[O-])O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O)[O-].[Fe+3]	LVVRXSQCDFHTSY-UHFFFAOYSA-K	Yes	NA	1466.423	0
5941884	Mesobilirubin			C33H40N4O6	CCC1=C(C(=CC2=C(C(=C(N2)CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)CC)C)CCC(=O)O)CCC(=O)O)C)NC1=O)C	HVHKMUMXERBUAN-IFADSCNNSA-N	No	2.9	588.295	0
128908	3-Hydroxyflunitrazepam			C16H12FN3O4	CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=NC(C1=O)O)C3=CC=CC=C3F	KJTUBZKMFRILQD-UHFFFAOYSA-N	No	1.5	329.081	0
5603	2-AMINOHEPTANE	D07371		C7H17N	CCCCCC(C)N	VSRBKQFNFZQRBM-UHFFFAOYSA-N	No	2.4	115.136	0
74393	Chloro(chloromethyl)dimethylsilane			C3H8Cl2Si	C[Si](C)(CCl)Cl	ITKVLPYNJQOCPW-UHFFFAOYSA-N	No	NA	141.977	0
71307080	6-O-Cinnamoylcatalpol			C24H28O11	C1=CC=C(C=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O	BSYHSWKTXMTFNF-NTLZGZQOSA-N	No	-0.6	492.163	0
9849283	Picroside II			C23H28O13	COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O	AKNILCMFRRDTEY-MRFBWRKESA-N	No	-1.4	512.153	0
2724608	6,7-dinitroquinoxaline			C8H4N4O4	C1=NC2=CC(=C(C=C2N=C1)[N+](=O)[O-])[N+](=O)[O-]	MRCFKNAXRGITFV-UHFFFAOYSA-N	No	0.9	220.023	0
129651129	fluorescin isothiocyanate			C21H13NO5S	C1=CC=C(C(=C1)C2C3=C(C=C(C=C3)O)OC4=C2C=CC(=C4)O)C(=O)ON=C=S	GJDPYPMTLFGZGS-UHFFFAOYSA-N	No	5.8	391.051	0
156371	Dehydroevodiamine chloride			C19H16ClN3O	C[N+]1=C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3.[Cl-]	SVOMSEHNGXLQRU-UHFFFAOYSA-N	Yes	NA	337.098	0
114961	Imizol			C22H26N6O3	CCC(=O)O.C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4	IRPJGGHUXQZOQW-UHFFFAOYSA-N	Yes	NA	422.207	0
11750009	17 alpha-propionate			C24H34O5	CCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)CO	GPNHMOZDMYNCPO-PDUMRIMRSA-N	No	3.9	402.241	0
65120	5'-Deoxythymidine			C10H14N2O4	CC1C(CC(O1)N2C=C(C(=O)NC2=O)C)O	UGUILUGCFSCUKR-GJMOJQLCSA-N	No	-0.7	226.095	0
53727926	5'-deoxythymidine triphosphate			C10H17N2O13P3	CC1C(CC(O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	CLUIZPGVTWDIBI-GJMOJQLCSA-N	No	-3.5	465.994	0
95691	B 493			C4H12Cl2N3OP	C(CCl)N(CCCl)P(=O)(N)N	NYQBCNOQNRTAAO-UHFFFAOYSA-N	No	-0.7	219.01	0
68790	Climazolam	D07714		C18H13Cl2N3	CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl	CHCISLOJADQUNQ-UHFFFAOYSA-N	No	3	341.049	0
6917939	TIPREDANE	D06161		C22H31FO2S2	CCSC1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)SC	DXEXNWDGDYUITL-FXSSSKFRSA-N	No	4.3	410.175	0
60812	LESOPITRON DIHYDROCHLORIDE			C15H23Cl3N6	C1CN(CCN1CCCCN2C=C(C=N2)Cl)C3=NC=CC=N3.Cl.Cl	RGDLQJUAYQRGBC-UHFFFAOYSA-N	Yes	NA	392.105	0
167802	Phthalocyanatodichlorosilane			C32H16Cl2N8Si	C1=CC=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=CC=CC7=C([N-]6)[N-]3)C8=CC=CC=C85)C9=CC=CC=C94.[Si+4].[Cl-].[Cl-]	IOHSPVIOKFLGPK-UHFFFAOYSA-L	Yes	NA	610.064	0
163602	SINC			C84H102N8O2Si3	CCCCCC[Si](CCCCCC)(CCCCCC)[O-].CCCCCC[Si](CCCCCC)(CCCCCC)[O-].C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C([N-]5)N=C8C9=CC1=CC=CC=C1C=C9C(=N8)N=C1C2=CC5=CC=CC=C5C=C2C(=N1)N=C3[N-]4.[Si+4]	XOZNGPGVFDKGAX-UHFFFAOYSA-N	Yes	NA	1338.743	0
122402	29512-49-0			C31H28N2O3	CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=CC(=C(C=C5O2)C)NC6=CC=CC=C6	WQFYAGVHZYFXDO-UHFFFAOYSA-N	No	6.9	476.21	0
9806376	CVS-1123			C24H42N6O6	CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C=O	ICMSWQUELAGTTR-FHWLQOOXSA-N	No	0.4	510.317	0
13997310	SCHEMBL2317946			C7H15N5O4	COC(=O)C(CCCN(C(=N)N)[N+](=O)[O-])N	OOLXFVMDIXZMAF-YFKPBYRVSA-N	No	-0.9	233.112	0
17841212	triazinone			C3H3N3O	C1=CN=NNC1=O	QMNWYGTWTXOQTP-UHFFFAOYSA-N	No	0	97.028	0
9877575	1-oxamoylindolizine			C10H8N2O2	C1=CC2=C(C=CN2C=C1)C(=O)C(=O)N	UKVDMENMUORDKW-UHFFFAOYSA-N	No	1.3	188.059	0
126769	143797-63-1	C11739		C15H14N4O	CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3	OJZZJTLBYXHUSJ-UHFFFAOYSA-N	No	1.5	266.117	0
420771	4-Piperidinemethanol			C6H13NO	C1CNCCC1CO	XBXHCBLBYQEYTI-UHFFFAOYSA-N	No	-0.1	115.1	0
7653	DIBENZYL SUCCINATE	C07332		C18H18O4	C1=CC=C(C=C1)COC(=O)CCC(=O)OCC2=CC=CC=C2	ODBOBZHTGBGYCK-UHFFFAOYSA-N	No	2.9	298.121	0
9911195	Leumedin			C23H17Cl2NO4	C1=CC(=CC=C1C(=O)O)NC(=O)OCCC2C3=C(C=CC(=C3)Cl)C4=C2C=C(C=C4)Cl	PGIFNMLEHONLJH-UHFFFAOYSA-N	No	5.8	441.053	0
24779651	EB 1213			C31H44O4	CC(COC1=CC=CC(=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	VGFVBXSHQJLSKO-FNHUCILJSA-N	No	5.3	480.324	0
9818189	Fasidotrilat			C14H17NO5S	CC(C(=O)O)NC(=O)C(CC1=CC2=C(C=C1)OCO2)CS	TXSINLUUGRGAJO-WCBMZHEXSA-N	No	1.6	311.083	0
9806740	S-(1,2-Diethoxycarbonyl)glutathione isopropyl ester			C21H35N3O10S	CCOC(=O)CC(C(=O)OCC)SCC(C(=O)NCC(=O)OC(C)C)NC(=O)CCC(C(=O)O)N	VZYLESXTXCZTHO-ZYOSVBKOSA-N	No	-2.5	521.204	0
3080803	6-Fluoropyridoxal			C8H8FNO3	CC1=C(C(=C(C(=N1)F)CO)C=O)O	NTOKCJHDRACAJH-UHFFFAOYSA-N	No	0.5	185.049	0
24666	Thomapyrin			C27H31N5O8	CCOC1=CC=C(C=C1)NC(=O)C.CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C	PITMOJXAHYPVLG-UHFFFAOYSA-N	Yes	NA	553.217	0
6815	85-60-9			C26H38O2	CCCC(C1=CC(=C(C=C1C)O)C(C)(C)C)C2=CC(=C(C=C2C)O)C(C)(C)C	PFANXOISJYKQRP-UHFFFAOYSA-N	No	8.6	382.287	0
5283547	Menaquinone 6			C41H56O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	PFRQBZFETXBLTP-RCIYGOBDSA-N	No	12.6	580.428	0
71899	Fenoxazoline	D07372		C13H18N2O	CC(C)C1=CC=CC=C1OCC2=NCCN2	GFYSWQDCHLWRMQ-UHFFFAOYSA-N	No	2	218.142	0
53347902	ML277			C23H25N3O4S2	CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC	OXQNLLVUVDAEHC-OAQYLSRUSA-N	No	4.2	471.129	0
73088	CNI-H0294			C16H19ClN4O2	CC1=CC(=NC2=CC(=CC(=C2)C(=O)C)C(=O)C)N=C(N1C)N.Cl	MPCCEBBDYNZILE-UHFFFAOYSA-N	Yes	NA	334.12	0
3035439	6-thioguanosine 5'-diphosphate			C10H15N5O10P2S	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=S)N	IUTNWRFYTFZSEK-LZGMGDPASA-N	No	-3.9	459.001	0
8443	120-66-1			C9H11NO	CC1=CC=CC=C1NC(=O)C	BPEXTIMJLDWDTL-UHFFFAOYSA-N	No	0.9	149.084	0
11815952	4-methylthiobenzoic acid			C8H8OS	CC1=CC=C(C=C1)C(=O)S	PJHWTWHVCOZCPU-UHFFFAOYSA-N	No	2.8	152.03	0
280287	Isoelaeocarpiline			C16H21NO2	CC1CC=CC2=C1C(=O)C3C4CCCN4CCC3O2	RETGXUCYBMOWOH-UHFFFAOYSA-N	No	2.2	259.157	0
16760655	simvastatin sodium			C25H39NaO6	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)[O-])O)O)C.[Na+]	RLWRROYWKHUVKF-OKDJMAGBSA-M	Yes	NA	458.264	0
36719	Hexafluoroacetone trihydrate			C3H6F6O4	C(=O)(C(F)(F)F)C(F)(F)F.O.O.O	SNZAEUWCEHDROX-UHFFFAOYSA-N	Yes	NA	220.017	0
8486	2-AMINO-5-NITROTHIAZOLE	C19324		C3H3N3O2S	C1=C(SC(=N1)N)[N+](=O)[O-]	MIHADVKEHAFNPG-UHFFFAOYSA-N	No	0.8	144.995	0
14069470	3',5'-Anhydrothymidine			C10H12N2O4	CC1=CN(C(=O)NC1=O)C2CC3C(O2)CO3	OAWLMYIJZBBZTP-XLPZGREQSA-N	No	-0.5	224.08	0
133249	N-Demethylfleroxacin			C16H16F3N3O3	C1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F	HFMBQTZRNSPHRY-UHFFFAOYSA-N	No	-1.2	355.114	0
3014543	THIOCHOLINE IODIDE			C5H14INS	C[N+](C)(C)CCS.[I-]	CTGNYPVJSIRPLG-UHFFFAOYSA-N	Yes	NA	246.989	0
9883342	CHEMBL46398			C21H30O2	CCC1=C(C(=CC(=CC=CC(=CC(=O)O)C)C)CCC1)C(C)C	OZUIXDDSOLQKNK-WXVUQSRRSA-N	No	5.7	314.225	0
127809	151589-38-7			C22H18N4O	C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(C=C3)C(=O)NN)C4=CC=CC=C4	AVWFCOAUPSRLKL-UHFFFAOYSA-N	No	3.6	354.148	0
5903265	ZINC6483660			C17H19ClN2O2S	CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C=NOC(C)(C)C	PLGIIOKXCKDKEU-GRSHGNNSSA-N	No	4.5	350.086	0
82931	Platinum hydroxide (Pt(OH)2)			H4O2Pt	O.O.[Pt]	FPJNQJHCHVUNTK-UHFFFAOYSA-N	Yes	NA	230.986	0
10477042	Phenol, 4-[bis(2-iodoethyl)amino]-			C10H13I2NO	C1=CC(=CC=C1N(CCI)CCI)O	UTLFGESYSYRPFN-UHFFFAOYSA-N	No	3.9	416.909	0
71000	Hydroxyaniline mustard			C10H13Cl2NO	C1=CC(=CC=C1N(CCCl)CCCl)O	WRVLEDLJKOSANT-UHFFFAOYSA-N	No	2.5	233.037	0
127907	Desmethylmebeverine alcohol			C15H25NO2	CCN(CCCCO)C(C)CC1=CC=C(C=C1)O	RNGYIAYXMHMWTO-UHFFFAOYSA-N	No	2.7	251.189	0
14805	Nickel(II) oxide			NiO	O=[Ni]	GNRSAWUEBMWBQH-UHFFFAOYSA-N	No	NA	73.93	0
25199732	Heazlewoodite			Ni3S2	S=[Ni].S=[Ni].[Ni]	YGHCWPXPAHSSNA-UHFFFAOYSA-N	Yes	NA	239.746	0
130026	Norgallopamil			C27H38N2O5	CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC	JBERDSXBGRTWOG-UHFFFAOYSA-N	No	3.3	470.278	0
129407	ICI 204,448 hydrochloride			C23H27Cl3N2O4	CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl	FNDGLVOYAQNQPE-UHFFFAOYSA-N	Yes	NA	500.104	0
17892891	4-benzyl-1H-1,2,3-triazole			C9H9N3	C1=CC=C(C=C1)CC2=NNN=C2	KUFNEMCYFOJAGR-UHFFFAOYSA-N	No	1.6	159.08	0
11973	Brolene			C19H24Br2N4O6S	C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.C(CS(=O)(=O)O)O	BZACJASHKPPTKX-UHFFFAOYSA-N	Yes	NA	595.976	0
21955876	cycloheptylamino			C7H13N	C1CCC=C(CC1)N	LBOGZEQDXVHCJL-UHFFFAOYSA-N	No	1.9	111.105	0
2758626	1-(3,5-dimethylphenyl)piperazine			C12H18N2	CC1=CC(=CC(=C1)N2CCNCC2)C	RBSSPJDOINFUCR-UHFFFAOYSA-N	No	2.1	190.147	0
9971176	Nornalmefene			C17H19NO3	C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3)O	QUXLQAACGCFFEX-ISWURRPUSA-N	No	1.1	285.136	0
10322049	Nornalmefene glucuronide			C23H27NO9	C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O)CCN3)O	DKWNNQJPZBNSJW-WUDROUKASA-N	No	-2.8	461.169	0
3037236	Laidlomycin propionate			C40H66O13	CCC(=O)OCC1(C(CC(C(O1)C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C(C(C)C(=O)O)OC(=O)CC)C)O)C)C)C)C)C)O	WCKFMTGGCBJGEZ-GLQQXDFUSA-N	No	5.2	754.45	0
21219870	lanal			C4H7NO3	CC(C=O)(C(=O)O)N	FAPZBYSINYNXBF-UHFFFAOYSA-N	No	-3.5	117.043	0
601526	Nornefopam			C16H17NO	C1COC(C2=CC=CC=C2CN1)C3=CC=CC=C3	ZMOHJRCONJZNKH-UHFFFAOYSA-N	No	2.4	239.131	0
10445791	Nefopam N-Oxide			C17H19NO2	C[N+]1(CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3)[O-]	ADOSMCNCNFMWSW-UHFFFAOYSA-N	No	2.3	269.142	0
71453489	CHEMBL2170781			C51H67N9O6	CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC5=CC=CC=C54)NC(=O)C(CCCCN)N	NCMQVOQOKBIHPA-MHRDGXECSA-N	No	5.9	901.521	0
61434	p-Tolyl laurate		HMDB0037711	C19H30O2	CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C	GRSHNQARIXQRDQ-UHFFFAOYSA-N	No	7.2	290.225	0
148119	Piperidin-3-amine			C5H12N2	C1CC(CNC1)N	PEUGKEHLRUVPAN-UHFFFAOYSA-N	No	-0.6	100.1	0
151499	10299-49-7			C11H12N2O	CCN1C=CC(=O)C2=C1N=C(C=C2)C	FGFJOULNUAEAAQ-UHFFFAOYSA-N	No	1.1	188.095	0
134811812	3-hydroxyglutarylcarnitine			C19H34N2O9	C[N+](C)(C)CC(C(C(=O)CC(CC(=O)C(C(C[N+](C)(C)C)O)C(=O)[O-])O)C(=O)[O-])O	PIIPPECZDRHGET-UHFFFAOYSA-N	No	-1.5	434.226	0
129652259	ferrocenedicarboxylic acid			C12H11FeO4-	[CH-]1C=CC=C1.C1=CC(=C(O)O)C(=C1)C(=O)O.[Fe]	NGKTZVPQSQTHHE-UHFFFAOYSA-N	Yes	NA	275.001	-1
16213812	beta-D-glucosaminyl-(1->4)-beta-D-glucosamine			C12H24N2O9	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)O)CO)N)O)O)O	QLTSDROPCWIKKY-PMCTYKHCSA-N	No	-5.2	340.148	0
66577035	SYBER Green			C32H37N4S+	CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)C=C3N(C4=CC=CC=C4S3)C)C5=CC=CC=C5	CGNLCCVKSWNSDG-UHFFFAOYSA-N	No	8.2	509.274	1
9566063	1-Phenyl-1,2-propanedione-2-oxime			C9H9NO2	CC(=NO)C(=O)C1=CC=CC=C1	YPINLRNGSGGJJT-JXMROGBWSA-N	No	2.1	163.063	0
11170166	Calcium lactobionate			C24H42CaO24	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]	RHEMCSSAABKPLI-SQCCMBKESA-L	Yes	NA	754.169	0
72321	COPTISINE CHLORIDE			C19H14ClNO4	C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6.[Cl-]	LUXPUVKJHVUJAV-UHFFFAOYSA-M	Yes	NA	355.061	0
73442	Palmatine chloride			C21H22ClNO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[Cl-]	RLQYRXCUPVKSAW-UHFFFAOYSA-M	Yes	NA	387.124	0
69039	3-Hydroxyphthalic acid			C8H6O5	C1=CC(=C(C(=C1)O)C(=O)O)C(=O)O	MNUOZFHYBCRUOD-UHFFFAOYSA-N	No	1.1	182.022	0
18218187	Asn-Trp		HMDB0028742	C15H18N4O4	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC(=O)N)N	RGGVDKVXLBOLNS-UHFFFAOYSA-N	No	-3.7	318.133	0
86269973	Praliciguat			C21H14F8N6O2	C1=CC=C(C(=C1)CN2C(=CC(=N2)C3=NC=C(C(=N3)NCC(C(F)(F)F)(C(F)(F)F)O)F)C4=NOC=C4)F	CYSJNTQNMDWAJV-UHFFFAOYSA-N	No	3.9	534.105	0
10417908	137565-28-7			C39H65N9O9	CCCCC(C(=O)N)NC(=O)C(CC(C)C)N(C)C(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)N	FIBMQAYBIOYAKI-HLYNNXGTSA-N	No	-1.2	803.491	0
88948	Dodecyl phthalate			C20H30O4	CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O	WGQVJOPQTOUKDI-UHFFFAOYSA-N	No	7.5	334.214	0
10373581	RA-XII			C46H58N6O14	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)C	UYXWCWJRGWWTGU-BZILMZMLSA-N	No	1.2	918.401	0
24721256	Catalpol			C15H22O10	C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O	LHDWRKICQLTVDL-CLLMHHLUSA-N	No	-3.2	362.121	0
132523922	Damaurone D			C20H18O4	CC1(CCC2=C(O1)C=CC3=C2OC(=CC4=CC=C(C=C4)O)C3=O)C	KUKJLCDZYVAPNW-BOPFTXTBSA-N	No	4.2	322.121	0
9942292	(E)-3,4-DIHYDROXYBENZYLIDENEACETONE		HMDB0133457	C10H10O3	CC(=O)C=CC1=CC(=C(C=C1)O)O	YIFZKRGUGKLILR-NSCUHMNNSA-N	No	1.8	178.063	0
66728338	7,3'-Dihydroxy-5'-methoxyisoflavone			C16H12O5	COC1=CC(=CC(=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O	CJAXVEMKKDGDQM-UHFFFAOYSA-N	No	2.4	284.068	0
44410484	inoscavin C			C23H16O8	CC(=O)C1=C(OC2=C1C(=O)OC(=C2)C=CC3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O	HKRPUELQNBGEIC-GORDUTHDSA-N	No	3.2	420.085	0
5924208	gw5074			C15H8Br2INO2	C1=CC2=C(C=C1I)C(=CC3=CC(=C(C(=C3)Br)O)Br)C(=O)N2	LMXYVLFTZRPNRV-KMKOMSMNSA-N	No	4.6	520.795	0
16734914	UNII-57B7E1D1TG			C22H26FN3O5	CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)OC(=O)C(C)N)F)C(=O)O	OUXXDXXQNWKOIF-RYUDHWBXSA-N	No	0.7	431.186	0
9850038	Levonadifloxacin			C19H21FN2O4	CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)O)F)C(=O)O	JYJTVFIEFKZWCJ-JTQLQIEISA-N	No	2.9	360.149	0
76943386	Abaloparatide			C174H300N56O49	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(C)N	BVISQZFBLRSESR-XSCWXTNMSA-N	No	-20.9	3959.274	0
5312435	cis-10-Heptadecenoic acid		HMDB0060038	C17H32O2	CCCCCCC=CCCCCCCCCC(=O)O	GDTXICBNEOEPAZ-FPLPWBNLSA-N	No	6.9	268.24	0
118049986	choline malonate			C13H30N2O6	C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(C(=O)[O-])C(=O)[O-]	YLKSHCNEDSJHDG-UHFFFAOYSA-L	Yes	NA	310.21	0
91669168	Zepatier			C87H105N15O16S	CC(C)C(C(=O)N1CCCC1C2N=CC(=N2)C3=CC4=C(C=C3)C5=CC6=C(N5C(O4)C7=CC=CC=C7)C=CC(=C6)C8=CN=C(N8)C9CCCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC.CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1	SVPWXLXHFSKQRN-QZUDGTEMSA-N	Yes	NA	1647.758	0
623849	1571-75-1			C20H18O2	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O	VOWWYDCFAISREI-UHFFFAOYSA-N	No	4.4	290.131	0
66430	Estradiol 3,17-disulfate		HMDB0041620	C18H24O8S2	CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	VPLAJGAMHNQZIY-ZBRFXRBCSA-N	No	1.7	432.091	0
87182	ethyl L-valinate			C7H15NO2	CCOC(=O)C(C(C)C)N	BQIVJVAZDJHDJF-LURJTMIESA-N	No	0.9	145.11	0
23719242	Sodium hydroxide monohydrate			H3NaO2	O.[OH-].[Na+]	JBJWASZNUJCEKT-UHFFFAOYSA-M	Yes	NA	58.003	0
68748941	benzoxanthone			C17H12O2	C1C=C2CC3=C(C=CC4=CC=CC=C34)OC2=CC1=O	QRZABZWAOIVVCS-UHFFFAOYSA-N	No	3.1	248.084	0
10620726	CHEMBL137899			C26H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=CC=CC=C1O	QVZOWUCARQBOOX-DOFZRALJSA-N	No	7.2	395.282	0
23669363	Sodium propanolate			C3H7NaO	CCC[O-].[Na+]	RCOSUMRTSQULBK-UHFFFAOYSA-N	Yes	NA	82.039	0
390361	Isochamaejasmin	C09758		C30H22O10	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O	RNQBLQALVMHBKH-SQYWJIFTSA-N	No	4.6	542.121	0
181978	6138-23-4			C12H26O13	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O.O.O	DPVHGFAJLZWDOC-PVXXTIHASA-N	Yes	NA	378.137	0
102137048	10-F4t-NeuroP			C22H34O5	CCC=CCC1C(CC(C1C=CC(CC=CCC=CCCC(=O)O)O)O)O	JXCVDPPSQVTMJG-CQZHOLLOSA-N	No	2.7	378.241	0
10399068	6-chlorotacrine			C13H13ClN2	C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)N	GQZMDBQRGRRPMS-UHFFFAOYSA-N	No	3.3	232.077	0
54479221	n,s-dioctyl-d-penicillamine			C21H43NO2S	CCCCCCCCNC(C(=O)O)C(C)(C)SCCCCCCCC	XNUOJIFSUVIANV-IBGZPJMESA-N	No	5.2	373.301	0
129711917	chlorokynurenine			C10H11ClN2O3	C1=CC=C(C(=C1)C(=O)CC(C(=O)O)(N)Cl)N	BPDQCCGETBBCAE-UHFFFAOYSA-N	No	-1.7	242.046	0
6437119	67701-06-8			C15H16O2	C=CC=CC=CC=CC=CC=CC=CC(=O)O	DTAMQBQGFSVRFE-IDFWPVMJSA-N	No	4.3	228.115	0
57266608	epoxydecenal			C10H16O2	CCCCCCCC=C1C(=O)O1	WOSTZRJJMDUZJL-UHFFFAOYSA-N	No	3.9	168.115	0
56841116	Budesonide-formoterol mixt			C44H58N2O10	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	PJFHZKIDENOSJB-JIVDDGRNSA-N	Yes	NA	774.409	0
8853	DODECAMETHYLPENTASILOXANE		HMDB0062731	C12H36O4Si5	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	FBZANXDWQAVSTQ-UHFFFAOYSA-N	No	NA	384.146	0
12003241	Pluripotin			C27H25F3N8O2	CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3=O)C)NC5=CC(=NN5C)C	NBZFRTJWEIHFPF-UHFFFAOYSA-N	No	4	550.205	0
24996163	isocombretastatin A-4			C18H20O5	COC1=C(C=C(C=C1)C(=C)C2=CC(=C(C(=C2)OC)OC)OC)O	CNGKIRSNRQSORA-UHFFFAOYSA-N	No	4.1	316.131	0
22229412	AcOH benzene			C8H10O2	CC(=O)O.C1=CC=CC=C1	BYNPVFHVZRNRQD-UHFFFAOYSA-N	Yes	NA	138.068	0
11244593	Puerarone			C20H16O5	CC1(C=CC2=C(O1)C=C(C(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C	FVHSNXLHIGTMBF-UHFFFAOYSA-N	No	3.4	336.1	0
68050761	1354804-04-8			C26H27ClFN3O3	C1CC(CCC1CC(=O)N2CCC3=C(C2)N(C4=C3C=CC=N4)CC5=C(C=C(C=C5)Cl)F)C(=O)O	RKUKGCKNRLOSDX-UHFFFAOYSA-N	No	4.2	483.172	0
2723907	27511-79-1			C8H14N8O6S	C1=NNC(=C1C(=O)N)N.C1=NNC(=C1C(=O)N)N.OS(=O)(=O)O	UMPKASYMNORSRO-UHFFFAOYSA-N	Yes	NA	350.076	0
10820564	1033700-92-3			C5H8FNO2	C1C(CC1(C(=O)O)N)F	NTEDWGYJNHZKQW-UHFFFAOYSA-N	No	-2.6	133.054	0
764723	1-(4-Methylbenzyl)piperazine			C12H18N2	CC1=CC=C(C=C1)CN2CCNCC2	RNAXUUAJNMDESG-UHFFFAOYSA-N	No	1.5	190.147	0
269722	1-(4-Methoxyphenyl)piperazine			C11H16N2O	COC1=CC=C(C=C1)N2CCNCC2	MRDGZSKYFPGAKP-UHFFFAOYSA-N	No	1.2	192.126	0
5283126	LTB4 dimethyl amide		HMDB0005085	C22H37NO3	CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)N(C)C)O)O	BBJRTSLPWQUASB-UKODYPNASA-N	No	4.1	363.277	0
12295187	30132-90-2			C2H4N4	C1=NNN=C1N	JSIAIROWMJGMQZ-UHFFFAOYSA-N	No	-0.8	84.044	0
127052939	Compound 7P			C22H23N3O5S	CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NC2=C(C=CN=C2)OC)C3=CC=CC=C3OC	NAXWKPFXCOBXLE-UHFFFAOYSA-N	No	2.8	441.136	0
50922675	Encorafenib	D11053		C22H27ClFN7O4S	CC(C)N1C=C(C(=N1)C2=CC(=CC(=C2F)NS(=O)(=O)C)Cl)C3=NC(=NC=C3)NCC(C)NC(=O)OC	CMJCXYNUCSMDBY-ZDUSSCGKSA-N	No	2.7	539.152	0
80308	d-Alaninol			C3H9NO	CC(CO)N	BKMMTJMQCTUHRP-GSVOUGTGSA-N	No	-1	75.068	0
582898	Pyrido[2,3-d]pyrimidine			C7H5N3	C1=CC2=CN=CN=C2N=C1	UDJFFSGCRRMVFH-UHFFFAOYSA-N	No	0.8	131.048	0
57459788	2,3,3',4,4',5,5'-heptachloro-1'-methyl-1,2'-bipyrrole			C9H3Cl7N2	CN1C(=C(C(=C1Cl)Cl)Cl)N2C(=C(C(=C2Cl)Cl)Cl)Cl	UMGCHKVLFPAVHF-UHFFFAOYSA-N	No	6.8	385.809	0
86206068	2,2'-Bi[1-methyl-3,4-dibromo-5-chloro-1H-pyrrole]			C10H6Br4Cl2N2	CN1C(=C(C(=C1Cl)Br)Br)C2=C(C(=C(N2C)Cl)Br)Br	FQGSQKFVAAJWFY-UHFFFAOYSA-N	No	5.8	543.66	0
16750094	PPY A			C22H20N4O2	CN(C)C(=O)C1=CN=CC(=C1)C2=CN=C3C(=C2)C(=CN3)C4=CC=CC=C4OC	GYQRHHQPEMOLKH-UHFFFAOYSA-N	No	2.9	372.159	0
138440	Cyclopropylacetic acid			C5H8O2	C1CC1CC(=O)O	KVVDRQDTODKIJD-UHFFFAOYSA-N	No	0.8	100.052	0
534472	2-Amino-7-hydroxy-5,5-dimethyl-4-thiaheptanoic acid			C8H17NO3S	CC(C)(CCO)SCC(C(=O)O)N	IFERABFGYYJODC-UHFFFAOYSA-N	No	-2.4	207.093	0
134820169	3-methylbutanol-glutathione			C15H26N3O7S-	CC(C)(CCO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]	IWZOUBIWPYHNIH-UWVGGRQHSA-M	No	-2.5	392.149	-1
21637830	Tubuloside A			C37H48O21	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O	KZLDMAIXPXOZCX-BBQAUMBQSA-N	No	-1.5	828.269	0
136714611	RIP-3			C43H59N4O15P	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1OP(=O)(O)O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	DLPFYGTUMXCNLJ-DBZAUELUSA-N	No	1.5	902.371	0
8364	2-ETHYLHEXYL SALICYLATE	D05226	HMDB0061839	C15H22O3	CCCCC(CC)COC(=O)C1=CC=CC=C1O	FMRHJJZUHUTGKE-UHFFFAOYSA-N	No	5.7	250.157	0
22411	Acetylthiocholine chloride			C7H16ClNOS	CC(=O)SCC[N+](C)(C)C.[Cl-]	GZYVLKKMMDFCKR-UHFFFAOYSA-M	Yes	NA	197.064	0
68748835	Ubrogepant	D10673		C29H26F3N5O3	CC1C(CC(C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(CC4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=CC=CC=C6	DDOOFTLHJSMHLN-ZQHRPCGSSA-N	No	3.1	549.199	0
6918462	Retapamulin		HMDB0015386	C30H47NO4S	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CC5CCC(C4)N5C)C	STZYTFJPGGDRJD-FJJJPKKESA-N	No	6.1	517.323	0
6434500	Dynamutilin			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-LKNSULBJSA-N	Yes	NA	609.334	0
73353398	UVEDALIN			C23H28O9	CC1C(O1)(C)C(=O)OC2C3C(C=C(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C	JIEVJXRUYDZFTD-CVQTXJQTSA-N	No	1.9	448.173	0
101324862	Polymatin B			C23H28O8	CC=C(C)C(=O)OC1C2C(C=C(CCC=C(C1OC(=O)C)C(=O)OC)C)OC(=O)C2=C	UHWAWGCDKJMSNN-OTZUQKQKSA-N	No	2.8	432.178	0
9865384	Befiradol			C20H22ClF2N3O	CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F	PKZXLMVXBZICTF-UHFFFAOYSA-N	No	3.2	393.142	0
52938427	Ozanimod	D10968		C23H24N4O3	CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)C#N	XRVDGNKRPOAQTN-FQEVSTJZSA-N	No	3.1	404.185	0
91618104	Ozanimod hydrochloride	D10967		C23H25ClN4O3	CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)C#N.Cl	HAOOCAKHSFYDBU-BDQAORGHSA-N	Yes	NA	440.162	0
56842252	BUTALBITAL, ASPIRIN, CAFFEINE, AND CODEINE PHOSPHATE			C46H55N7O12	CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C.CC(=O)OC1=CC=CC=C1C(=O)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C	BISCYZYPJUFXJG-NLMNJOOOSA-N	Yes	NA	897.391	0
566849	3-Hexylthiophene			C10H16S	CCCCCCC1=CSC=C1	JEDHEMYZURJGRQ-UHFFFAOYSA-N	No	5	168.097	0
469584	ent-Abacavir			C14H18N6O	C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N	MCGSCOLBFJQGHM-WCBMZHEXSA-N	No	0.9	286.154	0
10210	482-05-3			C14H10O4	C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)O	GWZCCUDJHOGOSO-UHFFFAOYSA-N	No	2.1	242.058	0
12339648	isochroman-4-one			C9H8O2	C1C2=CC=CC=C2C(=O)CO1	OYXTZAZUFUWSIR-UHFFFAOYSA-N	No	1.2	148.052	0
136080001	imidazoquinoxaline			C9H6N4	C1=CN=C2C(=CC=C3C2=NC=N3)N1	VQJRMQDYNZVOHO-UHFFFAOYSA-N	No	0	170.059	0
6994668	AC1ODWAN			C6H12N4O4	C(C1C(=O)NC(C(=O)N1)CON)ON	LRBJUCSMJGKICJ-IMJSIDKUSA-N	No	-3	204.086	0
62390	Nickelocene			C10H10Ni	[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Ni+2]	KZPXREABEBSAQM-UHFFFAOYSA-N	Yes	NA	188.014	0
4272	483-60-3			C17H20O6	CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)O)OC	HPNSFSBZBAHARI-UHFFFAOYSA-N	No	3.2	320.126	0
449139	Phosphoglycerinaldehyd			C3H7O6P	C(C(C=O)OP(=O)(O)O)O	XWNOCINUJAJTTH-UHFFFAOYSA-N	No	-2.7	169.998	0
441184	acarbose		HMDB0014429	C25H43NO18	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	XUFXOAAUWZOOIT-JMPDRRIHSA-N	No	-8.5	645.248	0
156288	4-Oxononanal		HMDB0034716	C9H16O2	CCCCCC(=O)CCC=O	MGOKSQNXXRPCMD-UHFFFAOYSA-N	No	1.2	156.115	0
72454	Halofantrina			C26H30Cl2F3NO	CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O	FOHHNHSLJDZUGQ-VWLOTQADSA-N	No	8.6	499.166	0
10121	AC1L1UJE			C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C	HRQKOYFGHJYEFS-UHFFFAOYSA-N	No	14.5	536.438	0
6656	Tiglicacid			C5H8O2	CC=C(C)C(=O)O	UIERETOOQGIECD-UHFFFAOYSA-N	No	1	100.052	0
1071	9-cis retinol			C20H30O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C	FPIPGXGPPPQFEQ-UHFFFAOYSA-N	No	5.7	286.23	0
2942	dacarbazine		HMDB0014989	C6H10N6O	CN(C)N=NC1=C(NC=N1)C(=O)N	FDKXTQMXEQVLRF-UHFFFAOYSA-N	No	-0.6	182.092	0
69676	4-Iodoanisole		HMDB0062252	C7H7IO	COC1=CC=C(C=C1)I	SYSZENVIJHPFNL-UHFFFAOYSA-N	No	2.9	233.954	0
11081	551-11-1			C20H34O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	PXGPLTODNUVGFL-BRIYLRKRSA-N	No	2.7	354.241	0
742	4-amino-5-oxopentanoic acid			C5H9NO3	C(CC(=O)O)C(C=O)N	MPUUQNGXJSEWTF-UHFFFAOYSA-N	No	-3.6	131.058	0
443046	Cyhalothrin solution			C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C	ZXQYGBMAQZUVMI-UHFFFAOYSA-N	No	6.1	449.101	0
31270	AC1L1LA7			C18H37NO2	CCCCCCCCCCCCCC=CC(C(CO)N)O	WWUZIQQURGPMPG-ZWKOTPCHSA-N	No	5.3	299.282	0
587	Glycine,N-[imino(phosphonoamino)methyl]-N-methyl-			C4H10N3O5P	CN(CC(=O)O)C(=NP(=O)(O)O)N	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	No	-2.6	211.036	0
291	AC1L18WS			C14H27N4O11P2+	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O	RZZPDXZPRHQOCG-UHFFFAOYSA-O	No	-3.9	489.115	1
853	DL-Thyroxine			C15H11I4NO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N	XUIIKFGFIJCVMT-UHFFFAOYSA-N	No	2.4	776.687	0
166583	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-DLBXBJKMSA-N	No	6.2	400.334	0
860	9,12,15-Octadecatrienoic acid			C18H30O2	CCC=CCC=CCC=CCCCCCCCC(=O)O	DTOSIQBPPRVQHS-UHFFFAOYSA-N	No	5.9	278.225	0
288216	37076-68-9			C8H9FN2O3	C1CC(OC1)N2C=C(C(=O)NC2=O)F	WFWLQNSHRPWKFK-ZCFIWIBFSA-N	No	-0.3	200.06	0
456256	cefotaxime			C16H17N5O7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	GPRBEKHLDVQUJE-QMTHXVAHSA-N	No	-1.4	455.057	0
439574	erythrofuranose	C01796	HMDB0002649	C4H8O4	C1C(C(C(O1)O)O)O	FMAORJIQYMIRHF-HERZVMAMSA-N	No	-1.9	120.042	0
11763	2,3,4-TRINITROTOLUENE			C7H5N3O6	CC1=C(C(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	FPKOPBFLPLFWAD-UHFFFAOYSA-N	No	1.8	227.018	0
72947	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-ZGOPVUMHSA-N	No	6	622.408	0
5099	Rosmarinate			C18H16O8	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	DOUMFZQKYFQNTF-UHFFFAOYSA-N	No	2.4	360.085	0
4668	9-Hexadecenoic acid, (9Z)-			C16H30O2	CCCCCCC=CCCCCCCCC(=O)O	SECPZKHBENQXJG-UHFFFAOYSA-N	No	6.4	254.225	0
9691	AC1L1TLP			C20H32O5	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	XEYBRNLFEZDVAW-DODZYUBVSA-N	No	2.8	352.225	0
105065	AC1L2XZ2			C18H38NO5P	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O	DUYSYHSSBDVJSM-ZWKOTPCHSA-N	No	1.9	379.249	0
2	(2-acetyloxy-4-hydroxy-4-oxobutyl)-trimethylazanium			C9H18NO4+	CC(=O)OC(CC(=O)O)C[N+](C)(C)C	RDHQFKQIGNGIED-UHFFFAOYSA-O	No	-0.3	204.124	1
119057	Bergaptin			C21H22O4	CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C	DBMJZOMNXBSRED-UHFFFAOYSA-N	No	5.6	338.152	0
25564	NA			C26H44O9	CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O	MINDHVHHQZYEEK-OYXVVHJOSA-N	No	3	500.299	0
54362	CEFIXIME			C16H15N5O7S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	OKBVVJOGVLARMR-QMTHXVAHSA-N	No	-0.7	453.041	0
5376	7728-73-6			C26H29NO	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	NKANXQFJJICGDU-UHFFFAOYSA-N	No	7.1	371.225	0
5056	5-[2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol			C14H12O3	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O	LUKBXSAWLPMMSZ-UHFFFAOYSA-N	No	3.1	228.079	0
40000	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-VXKMTNQYSA-N	No	2.5	430.236	0
439521	SCHEMBL156169			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-LZTFFVAZSA-N	No	6.2	400.334	0
364707	AK162488			C17H18O3	COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC	GDHNBPHYVRHYCC-UHFFFAOYSA-N	No	4.1	270.126	0
104818	N,N''-Sulfonylbisurea			C2H6N4O4S	C(=O)(N)NS(=O)(=O)NC(=O)N	NRCPVGIMMWPWGT-UHFFFAOYSA-N	No	-2.5	182.011	0
180621	(2R)-1-(2,6-dimethylphenoxy)propan-2-amine			C11H17NO	CC1=C(C(=CC=C1)C)OCC(C)N	VLPIATFUUWWMKC-SNVBAGLBSA-N	No	2.1	179.131	0
2889	Curcumin, Curcuma longa L.			C21H20O6	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O	VFLDPWHFBUODDF-UHFFFAOYSA-N	No	3.2	368.126	0
60873	SEERZIQQUAZTOL-WOJBJXKFSA-N			C26H34FNO5	CC(C)C1=C(C(=C(C(=N1)C(C)C)C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)COC	SEERZIQQUAZTOL-WOJBJXKFSA-N	No	3.6	459.242	0
163841	6,9,12,15-Octadecatetraenoic acid			C18H28O2	CCC=CCC=CCC=CCC=CCCCCC(=O)O	JIWBIWFOSCKQMA-UHFFFAOYSA-N	No	5.2	276.209	0
49926	67526-95-8			C34H50O12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-LGJGSQFISA-N	No	3.6	650.33	0
9	573-35-3			C6H13O9P	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O	INAPMGSXUVUWAF-UHFFFAOYSA-N	No	-4.8	260.03	0
14956	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-KKGHZKTASA-N	No	0	923.488	0
73339	ent-Lamivudine			C8H11N3O3S	C1C(OC(S1)CO)N2C=CC(=NC2=O)N	JTEGQNOMFQHVDC-RQJHMYQMSA-N	No	-0.9	229.052	0
185572	(1R)-3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol			C40H56O	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C	NBZANZVJRKXVBH-AARKOHAPSA-N	No	12.3	552.433	0
134070	CBiol_001816			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-ZVUFCXRFSA-N	No	5.1	416.329	0
352546	Prestwick0_000410			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-XISKKFKUSA-N	No	0	923.488	0
91445	AC1L3M3D			C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C	JKQXZKUSFCKOGQ-LQFQNGICSA-N	No	10.9	568.428	0
444791	alpha-D-glucopyranuronic acid		HMDB0000127	C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-WAXACMCWSA-N	No	-2.3	194.043	0
35688	28752-68-3			C18H18N4O6S4	CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC	ZTOJFFHGPLIVKC-UHFFFAOYSA-N	No	2.5	514.011	0
92111	AC1L3NFS			C40H56O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C	DMASLKHVQRHNES-PSXMRANNSA-N	No	12.3	552.433	0
85229	4-Phenylurazole			C8H7N3O2	C1=CC=C(C=C1)N2C(=O)NNC2=O	GOSUFRDROXZXLN-UHFFFAOYSA-N	No	0.7	177.054	0
25465	NA			C30H46N4O16	CC(C)CC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O	ZHSGGJXRNHWHRS-JKHWFIQLSA-N	No	-4.1	718.291	0
440972	AC1L9AB1			C20H32O5	CCCCCC(C(C=CC=CC=CC=CC(CCCC(=O)O)O)O)O	UXVRTOKOJOMENI-CEXWTWQISA-N	No	3.1	352.225	0
5103	AC1L1JM9			C30H28O8	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C=CC4=CC=CC=C4)OC(C=C3)(C)C)O)O	DEZFNHCVIZBHBI-UHFFFAOYSA-N	No	5.9	516.178	0
573	Provitamin A1			C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C	OENHQHLEOONYIE-UHFFFAOYSA-N	No	13.5	536.438	0
437329	SCHEMBL52195			C19H15N4+	C1=CC=C(C=C1)C2=[N+](N(N=N2)C3=CC=CC=C3)C4=CC=CC=C4	GDLNKECVZZJSBY-UHFFFAOYSA-N	No	5.8	299.13	1
1105	AC1L1AQK			C30H50	CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C	YYGNTYWPHWGJRM-UHFFFAOYSA-N	No	11.6	410.391	0
499950	12-O-Acetylphorbol 13-tetradecanoate			C36H56O8	CCCCCCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C)C)O)C=C(C4=O)C)O)CO	ZMBSVENNGOCBTK-RGYGYFBISA-N	No	6.5	616.398	0
16954	2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium			C17H19N2S+	CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C	FXEKRIDRIFBJOR-UHFFFAOYSA-N	No	4.7	283.127	1
4383	9-Octadecenamide, N-(2-hydroxyethyl)-, (9Z)-			C20H39NO2	CCCCCCCCC=CCCCCCCCC(=O)NCCO	BOWVQLFMWHZBEF-UHFFFAOYSA-N	No	6.3	325.298	0
68161	1-Piperideine	C06181		C5H9N	C1CCN=CC1	DWKUKQRKVCMOLP-UHFFFAOYSA-N	No	0.1	83.073	0
10104	Marinobufogenin			C24H32O5	CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O	JMNQTHQLNRILMH-VIIGBXEJSA-N	No	2.5	400.225	0
440459	AC1L99CX			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	WVULKSPCQVQLCU-ZGFCPQMKSA-N	No	4.3	449.314	0
439550	Ergosta-5,7,22-trien-3beta-ol			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C	DNVPQKQSNYMLRS-VVQHAZRASA-N	No	7.4	396.339	0
29910	1,2,3,4-TETRACHLORONAPHTHALENE			C10H4Cl4	C1=CC=C2C(=C1)C(=C(C(=C2Cl)Cl)Cl)Cl	NAQWICRLNQSPPW-UHFFFAOYSA-N	No	5.7	265.904	0
107688	SCHEMBL616206			C14H14N4O3	C1=CN(C=CC1=CN=O)COCN2C=CC(=CN=O)C=C2	HIGRLDNHDGYWQJ-UHFFFAOYSA-N	No	0.8	286.107	0
5808	07/04/2964			C11H17NO3	CC(C)NCC(C1=CC(=C(C=C1)O)O)O	JWZZKOKVBUJMES-LLVKDONJSA-N	No	-0.6	211.121	0
160438	Oxirene			C2H2O	C1=CO1	BJEYNNFDAPPGST-UHFFFAOYSA-N	No	0.1	42.011	0
5516	89778-26-7			C26H28ClNO	CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3	XFCLJVABOIYOMF-UHFFFAOYSA-N	No	7.2	405.186	0
126756	Gyki 53405			C19H19N3O3	CC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3	JACAAXNEHGBPOQ-UHFFFAOYSA-N	No	2.7	337.143	0
709	C10H10O4			C10H10O4	COC1=C(C=CC(=C1)C=CC(=O)O)O	KSEBMYQBYZTDHS-UHFFFAOYSA-N	No	1.5	194.058	0
17694	3-Hydroxypropyl methacrylate			C7H12O3	CC(=C)C(=O)OCCCO	GNSFRPWPOGYVLO-UHFFFAOYSA-N	No	1.3	144.079	0
166304	9004-57-3			C23H24N6O4	CCCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2C#N)[N+](=O)[O-])C#N)C	ARSKJXYLLONUAJ-UHFFFAOYSA-N	No	4.6	448.186	0
445186	AC1L9HKF			C20H30	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(C)C=C)C	PMAMGEIZJSLESW-UVMKWBHBSA-N	No	6.7	270.235	0
495539	4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid			C24H40O5	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	DKPMWHFRUGMUKF-UHFFFAOYSA-N	No	3.9	408.288	0
60879	AC1L1U3O			C23H24N2O4S	CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O	OROAFUQRIXKEMV-UHFFFAOYSA-N	No	4.5	424.146	0
442549	Spectrum2_000659			C18H22O5	CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O	MBMQEIFVQACCCH-LBPRGKRZSA-N	No	3.6	318.147	0
452191	artemisinin	"C09538;D02481"		C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-DCJAHCNHSA-N	No	2.8	282.147	0
31207	122-32-7			C57H104O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	PHYFQTYBJUILEZ-UHFFFAOYSA-N	No	22.4	884.783	0
123961	14307-02-9			C6H13NO5	C(C(C(C(C(C=O)N)O)O)O)O	FZHXIRIBWMQPQF-KVTDHHQDSA-N	No	-3.7	179.079	0
43806	20439-47-8			C6H14N2	C1CCC(C(C1)N)N	SSJXIUAHEKJCMH-PHDIDXHHSA-N	No	-0.3	114.116	0
93860	1132709-16-0			C19H25BN4O4	B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O	GXJABQQUPOEUTA-NVXWUHKLSA-N	No	NA	384.197	0
9696	PENTAFLUOROBENZENE			C6HF5	C1=C(C(=C(C(=C1F)F)F)F)F	WACNXHCZHTVBJM-UHFFFAOYSA-N	No	2.5	168	0
296191	Esculentic acid (Diplazium)		HMDB0035782	C30H48O5	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O	JXSVIVRDWWRQRT-UHFFFAOYSA-N	No	5.7	488.35	0
12220	2-BUTENE			C4H8	CC=CC	IAQRGUVFOMOMEM-UHFFFAOYSA-N	No	2.3	56.063	0
10427	METHANEDISULFONIC ACID			CH4O6S2	C(S(=O)(=O)O)S(=O)(=O)O	OPUAWDUYWRUIIL-UHFFFAOYSA-N	No	-1.9	175.945	0
410132	ZINC4691947			C34H40N4O4	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)CCC(=O)O)N4)CCC(=O)O)C)C)CC)C	ZVFFETCVLAKJHP-UHFFFAOYSA-N	No	5	568.305	0
111509	4-Hydroxy-2-butanone			C4H8O2	CC(=O)CCO	LVSQXDHWDCMMRJ-UHFFFAOYSA-N	No	-0.8	88.052	0
3600	SR-05000001456			C21H47NO4P+	CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C	PQLXHQMOHUQAKB-UHFFFAOYSA-O	No	6.8	408.324	1
146777	08/09/5534			C28H37ClO7	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC	KUVIULQEHSCUHY-JCOVECCMSA-N	No	3	520.223	0
233330	Asperuloside			C18H22O11	CC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O	IBIPGYWNOBGEMH-UHFFFAOYSA-N	No	-2.4	414.116	0
4271	NCGC00159459-02			C23H31NO7	CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC	RTGDFNSFWBGLEC-UHFFFAOYSA-N	No	3.2	433.21	0
781	thiocyanic acid	C01755		CHNS	C(#N)S	ZMZDMBWJUHKJPS-UHFFFAOYSA-N	No	0.6	58.983	0
160869	Xanthohumol(Random Configuration)			C21H22O5	CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C	ORXQGKIUCDPEAJ-UHFFFAOYSA-N	No	5.1	354.147	0
400772	Halofuginone	D08034		C16H17BrClN3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O	LVASCWIMLIKXLA-LSDHHAIUSA-N	No	1.4	413.014	0
223578	17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one			C21H30O3	CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C	ZESRJSPZRDMNHY-UHFFFAOYSA-N	No	2.9	330.219	0
60951	AC1L1U7X			C35H36ClNO3S	CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O	UCHDWCPVSPXUMX-JGCGQSQUSA-N	No	7.7	585.21	0
830	D-Azaserine			C5H7N3O4	C(C(C(=O)O)N)OC(=O)C=[N+]=[N-]	MZZGOOYMKKIOOX-UHFFFAOYSA-N	No	-3.2	173.044	0
93093	4-hydroxybutanal			C4H8O2	C(CC=O)CO	PIAOXUVIBAKVSP-UHFFFAOYSA-N	No	-0.7	88.052	0
441429	6-O-(6-Deoxy-alpha-L-mannopyranosyl)-D-glucose	C08247		C12H22O10	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O	OVVGHDNPYGTYIT-BNXXONSGSA-N	No	-4.2	326.121	0
147320	(17beta)-17-Hydroxyandrostan-3-one			C19H30O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C	NVKAWKQGWWIWPM-QHDNXLQLSA-N	No	3.7	290.225	0
225303	4-oxopentanenitrile			C5H7NO	CC(=O)CCC#N	JFVBCXHSPKJLRP-UHFFFAOYSA-N	No	-0.4	97.053	0
121826	2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-			C6H3FN2O4S	C1=C(C2=NON=C2C(=C1)S(=O)(=O)O)F	BXHVBQRYTWNRSK-UHFFFAOYSA-N	No	0	217.98	0
269023	1-hydroxypyrrolidine-2-carboxylic acid			C5H9NO3	C1CC(N(C1)O)C(=O)O	FGMPLJWBKKVCDB-UHFFFAOYSA-N	No	-1.8	131.058	0
473019	AC1LAQ89			C30H41N3O5S	CCCC1=CC=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O)C	ZRGAMMHOASLEJA-GNKBHMEESA-N	No	4.7	555.277	0
60798	130209-82-4			C26H40O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O	GGXICVAJURFBLW-VCDBXAJLSA-N	No	4.3	432.288	0
367141	(-)-epicatechingallate		HMDB0030661	C22H18O10	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	LSHVYAFMTMFKBA-UHFFFAOYSA-N	No	1.5	442.09	0
27488	2-Cyanoacrylic acid			C4H3NO2	C=C(C#N)C(=O)O	IJVRPNIWWODHHA-UHFFFAOYSA-N	No	0.3	97.016	0
148386	2-Ethyl-5-carboxypentyl phthalate		HMDB0094647	C16H20O6	CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O	XFGRNAPKLGXDGF-UHFFFAOYSA-N	No	2.7	308.126	0
1407	81276-02-0			C20H32O3	CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O	DXOYQVHGIODESM-UHFFFAOYSA-N	No	5.4	320.235	0
185909	58160-95-5			C5H7NO2	C#CCNCC(=O)O	XSJLQGMTIHCDSS-UHFFFAOYSA-N	No	-1.8	113.048	0
270480	TETRAHYDROURIDINE			C9H16N2O6	C1CN(C(=O)NC1O)C2C(C(C(O2)CO)O)O	UCKYOOZPSJFJIZ-UHFFFAOYSA-N	No	-2.4	248.101	0
4941	AC1L1J9U			C21H40N6O4	CCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O	BFUKWVVFVGUARP-UHFFFAOYSA-N	No	0.9	440.311	0
8011	3-Hydroxypropionitrile			C3H5NO	C(CO)C#N	WSGYTJNNHPZFKR-UHFFFAOYSA-N	No	-0.9	71.037	0
441773	Peonidin			C16H13O6+	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O	XFDQJKDGGOEYPI-UHFFFAOYSA-O	No	NA	301.071	1
222803	21-Deoxyhydrocortisone		HMDB0004030	C21H30O4	CC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O	LCZBQMKVFQNSJR-CZUPSRJTSA-N	No	1.7	346.214	0
107739	17298-37-2			C10H20NO4+	CCC(=O)OC(CC(=O)O)C[N+](C)(C)C	UFAHZIUFPNSHSL-UHFFFAOYSA-O	No	0.2	218.139	1
3403	fluvastatin			C24H26FNO4	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F	FJLGEFLZQAZZCD-UHFFFAOYSA-N	No	3.5	411.185	0
322	p-Hydroxy-cinnamic acid			C9H8O3	C1=CC(=CC=C1C=CC(=O)O)O	NGSWKAQJJWESNS-UHFFFAOYSA-N	No	1.5	164.047	0
7189	DQFBYFPFKXHELB-UHFFFAOYSA-N			C15H12O	C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2	DQFBYFPFKXHELB-UHFFFAOYSA-N	No	3.1	208.089	0
540	Cyanic acid	C01417	HMDB0002078	CHNO	C(#N)O	XLJMAIOERFSOGZ-UHFFFAOYSA-N	No	0.1	43.006	0
461969	AC1LA56X			C33H55N5O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCCOC)O)NC(=O)OC	TUOHGYWWSZWQKZ-DZUOILHNSA-N	No	4.9	649.405	0
2808	(+)-15-Epi-Cloprostenol			C22H29ClO6	C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O	VJGGHXVGBSZVMZ-UHFFFAOYSA-N	No	2.7	424.165	0
9347	AC1L1SUV			C44H66O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	DBESHHFMIFSNRV-UHFFFAOYSA-N	No	13.8	658.496	0
33572	ritodrine	"C07239;D02359"	HMDB0015005	C17H21NO3	CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	IOVGROKTTNBUGK-SJCJKPOMSA-N	No	2.3	287.152	0
51800	Ceftriaxone,(S)			C18H18N8O7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	VAAUVRVFOQPIGI-RFAUZJTJSA-N	No	-1.3	554.046	0
65246	fructose-1-phosphate		HMDB0060467	C6H13O9P	C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O	ZKLLSNQJRLJIGT-UYFOZJQFSA-N	No	-4.3	260.03	0
99278	Glycyl-L-glutamic acid			C7H12N2O5	C(CC(=O)O)C(C(=O)O)NC(=O)CN	IEFJWDNGDZAYNZ-BYPYZUCNSA-N	No	-5	204.075	0
68607	SPBio_003118			C19H25N6O5S2+	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	HVFLCNVBZFFHBT-CXAGYDPISA-O	No	-0.7	481.133	1
77996	AC1L2U9H			C27H44O3	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	BPKAHTKRCLCHEA-FOPGHSPUSA-N	No	5	416.329	0
3054	cis-Diethyl Stilbestrol		HMDB0014400	C18H20O2	CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	RGLYKWWBQGJZGM-UHFFFAOYSA-N	No	5.1	268.146	0
446598	clindamycin	"C06914;D00277"		C18H33ClN2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	KDLRVYVGXIQJDK-AWPVFWJPSA-N	No	2.2	424.18	0
89965	2-Iodohydroquinone			C6H5IO2	C1=CC(=C(C=C1O)I)O	HPLUXOMGUZEHFT-UHFFFAOYSA-N	No	1.3	235.933	0
3235	2-[(5Z)-5-[(2Z)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid			C15H13NO3S2	CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CC(=O)O	CHNUOJQWGUIOLD-UHFFFAOYSA-N	No	3.8	319.034	0
200	AICA-Riboside, 5'-Phosphate			C9H15N4O8P	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N	NOTGFIUVDGNKRI-UHFFFAOYSA-N	No	-3.8	338.063	0
22069	REVERSE TRIIODOTHYRONINE		HMDB0060074	C15H12I3NO4	C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I	HZCBWYNLGPIQRK-UHFFFAOYSA-N	No	1.7	650.79	0
5588	10191-42-1			C19H22N2	CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3	CBEQULMOCCWAQT-UHFFFAOYSA-N	No	3.9	278.178	0
7842	PROPARGYL BROMIDE			C3H3Br	C#CCBr	YORCIIVHUBAYBQ-UHFFFAOYSA-N	No	1.1	117.942	0
706	Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester			C15H28O7P2	CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C	VWFJDQUYCIWHTN-UHFFFAOYSA-N	No	2.6	382.131	0
263086	3-Cyanopropanoic acid			C4H5NO2	C(CC(=O)O)C#N	BXYQHDXDCJQOFD-UHFFFAOYSA-N	No	-0.6	99.032	0
56719	CTK8F0655			C24H26FNO4	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F	FJLGEFLZQAZZCD-OALUTQOASA-N	No	3.5	411.185	0
5751	AC1L1L22			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-FWTXJDITSA-N	No	7.4	396.339	0
1792	Dansyl acid			C12H13NO3S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)O	BBEQQKBWUHCIOU-UHFFFAOYSA-N	No	2.2	251.062	0
70130	1,3-Dimethylindole			C10H11N	CC1=CN(C2=CC=CC=C12)C	NAPPMSNSLWACIV-UHFFFAOYSA-N	No	2.4	145.089	0
80473	3-methylpentanedial			C6H10O2	CC(CC=O)CC=O	LUNMJPAJHJAGIS-UHFFFAOYSA-N	No	-0.1	114.068	0
5402	Terbinex			C21H25N	CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21	DOMXUEMWDBAQBQ-UHFFFAOYSA-N	No	5.6	291.199	0
73197	4-(3,5-Dihydroxystyryl)benzene-1,3-diol			C14H12O4	C1=CC(=C(C=C1O)O)C=CC2=CC(=CC(=C2)O)O	PDHAOJSHSJQANO-UHFFFAOYSA-N	No	2.8	244.074	0
3159	05/09/3094			C9H11FN2O5	CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O	ZWAOHEXOSAUJHY-UHFFFAOYSA-N	No	-1.7	246.065	0
158787	3-cyclopropylmethoxy-4-difluoromethoxy-N-3,5-di-chloropyrid-4-ylbenzamide			C17H14Cl2F2N2O3	C1CC1CON(C2=C(C=NC=C2Cl)Cl)C(=O)C3=CC=C(C=C3)OC(F)F	IWONQDOIPBAXGV-UHFFFAOYSA-N	No	4.8	402.035	0
5251	Hexa-2,4-dienoic acid			C6H8O2	CC=CC=CC(=O)O	WSWCOQWTEOXDQX-UHFFFAOYSA-N	No	1.3	112.052	0
446008	l-threoninal			C4H9NO2	CC(C(C=O)N)O	ORDNBIQZKXYGTM-QWWZWVQMSA-N	No	-1.4	103.063	0
97956	3-Buten-2-one,4-(2-hydroxyphenyl)-, (3E)-			C10H10O2	CC(=O)C=CC1=CC=CC=C1O	OIKUPYQBJLSNAS-UHFFFAOYSA-N	No	1.7	162.068	0
114473	1-Methylcyclohexane-1,2-dicarboxylic acid			C9H14O4	CC1(CCCCC1C(=O)O)C(=O)O	PMUPSYZVABJEKC-UHFFFAOYSA-N	No	1.2	186.089	0
434997	AC1L8YLB			C27H45N5O16	CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C	WIYOJSHYHKISGR-UHFFFAOYSA-N	No	-6.2	695.286	0
441332	CTK1C2694			C21H36O5	CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	DLJKPYFALUEJCK-YRIDSSQKSA-N	No	2.9	368.256	0
79015	Methanediol			CH4O2	C(O)O	CKFGINPQOCXMAZ-UHFFFAOYSA-N	No	-1	48.021	0
1156	Ubidecarenonev			C59H90O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	ACTIUHUUMQJHFO-UHFFFAOYSA-N	No	19.4	862.684	0
460242	154030-79-2			C47H59N7O7	CC(C)C(C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)C(C(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)CCC4=CC=C(C=C4)O)O)NCC5=CC=C(C=C5)OC	FAIIVIDGNVSFLA-HPPJSWTHSA-N	No	5.8	833.448	0
201990	3-propyl-1H-pyrazole			C6H10N2	CCCC1=CC=NN1	QBNRQCHCKIIYGV-UHFFFAOYSA-N	No	1.4	110.084	0
1744	(2Z,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide			C26H33NO2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C	AKJHMTWEGVYYSE-UHFFFAOYSA-N	No	7.3	391.251	0
132804	CHEMBL3392031			C25H24FNO4	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)O)O)O)C4=CC=C(C=C4)F	VGYFMXBACGZSIL-RTBURBONSA-N	No	3.5	421.169	0
735	phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate			C20H36O7P2	CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C	OINNEUNVOZHBOX-UHFFFAOYSA-N	No	4.4	450.194	0
133349	N-Methylpiperidin-4-yl propionate			C9H17NO2	CCC(=O)OC1CCN(CC1)C	OVQSLAXVKJVHJO-UHFFFAOYSA-N	No	1.2	171.126	0
114805	35121-78-9			C20H32O5	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O	KAQKFAOMNZTLHT-IJCBKZNRSA-N	No	2.9	352.225	0
92982	N-Methyl-L-aspartic acid			C5H9NO4	CNC(CC(=O)O)C(=O)O	HOKKHZGPKSLGJE-VKHMYHEASA-N	No	-3.4	147.053	0
96375	(2-Methoxyethoxy)benzene			C9H12O2	COCCOC1=CC=CC=C1	IFQVEYUAIINTRX-UHFFFAOYSA-N	No	1.7	152.084	0
452428	3,4-Diamino-1-naphthalenesulfonic acid			C10H10N2O3S	C1=CC=C2C(=C1)C(=CC(=C2N)N)S(=O)(=O)O	VZYOWBULYLPMGR-UHFFFAOYSA-N	No	0.6	238.041	0
104847	36455-72-8			C18H24O5	CC1CCCC(CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O)O	FPQFYIAXQDXNOR-GXTWGEPZSA-N	No	4	320.162	0
105087	trans-Jasmonic Acid			C12H18O3	CCC=CCC1C(CCC1=O)CC(=O)O	ZNJFBWYDHIGLCU-NXEZZACHSA-N	No	1.6	210.126	0
149428	(S)-(+)-Epichlorohydrin			C3H5ClO	C1C(O1)CCl	BRLQWZUYTZBJKN-GSVOUGTGSA-N	No	0.5	92.003	0
61774	2-BUTENOIC ACID, ETHENYL ESTER			C6H8O2	CC=CC(=O)OC=C	IYNRVIKPUTZSOR-UHFFFAOYSA-N	No	1.4	112.052	0
102424	2-Keto-L-gulonic acid	C15673		C6H10O7	C(C(C(C(C(=O)C(=O)O)O)O)O)O	VBUYCZFBVCCYFD-NUNKFHFFSA-N	No	-2.9	194.043	0
115154	AC1L3GM8			C20H34O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	PXGPLTODNUVGFL-QXCZDIPSSA-N	No	2.7	354.241	0
167497	Methanol, hydroperoxy-			CH4O3	C(O)OO	NEZWFWIACBUQMN-UHFFFAOYSA-N	No	-1	64.016	0
9984	Ferulaldehyde			C10H10O3	COC1=C(C=CC(=C1)C=CC=O)O	DKZBBWMURDFHNE-UHFFFAOYSA-N	No	1.5	178.063	0
3453	6,9,12-Octadecatrienoic acid, (6Z,9Z,12Z)-			C18H30O2	CCCCCC=CCC=CCC=CCCCCC(=O)O	VZCCETWTMQHEPK-UHFFFAOYSA-N	No	5.9	278.225	0
806	D-myo-Inositol 1,3,4-tris-phosphate ammonium salt			C6H15O15P3	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	MMWCIQZXVOZEGG-UHFFFAOYSA-N	No	-7	419.962	0
65388	(3-Morpholin-4-yl-1-oxa-2-aza-3-azoniacyclopenta-2,4-dien-5-yl)azanide			C6H11N4O2+	C1COCCN1[N+]2=NOC(=C2)N	XZYRDNUZENBYFI-UHFFFAOYSA-N	No	0.4	171.088	1
65100	10,10'-dimethyl-9,9'-biacridinium			C28H22N2+2	C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C4=C5C=CC=CC5=[N+](C6=CC=CC=C64)C	FULGIHLPACFUCU-UHFFFAOYSA-N	No	7	386.178	2
54197	SPBio_002278			C22H23N6O7S2+	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O	ORFOPKXBNMVMKC-RDTXWAMCSA-O	No	-0.2	547.107	1
444210	Thiopalmitic Acid			C16H32OS	CCCCCCCCCCCCCCCC(=O)S	KPUXJBYSYFEKKB-UHFFFAOYSA-N	No	6.9	272.217	0
164602	Chlorocarbonic acid			CHClO2	C(=O)(O)Cl	AOGYCOYQMAVAFD-UHFFFAOYSA-N	No	0.9	79.967	0
4646	2-Propenoic acid, 3-[4-(1H-imidazol-1-ylmethyl)phenyl]-, (Z)-			C13H12N2O2	C1=CC(=CC=C1CN2C=CN=C2)C=CC(=O)O	SHZKQBHERIJWAO-UHFFFAOYSA-N	No	1.6	228.09	0
31388	N-Chloro-p-toluenesulfonamide			C7H8ClNO2S	CC1=CC=C(C=C1)S(=O)(=O)NCl	NXTVQNIVUKXOIL-UHFFFAOYSA-N	No	1.7	204.996	0
358180	Glutathione monoethyl ester			C12H21N3O6S	CCOC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N	JKRODHBGNBKZLE-UHFFFAOYSA-N	No	-3.8	335.115	0
157667	Eicosatrienoic acid,			C20H34O2	CCCCCCCCCCCCCC=CC=CC=CC(=O)O	BBWMTEYXFFWPIF-UHFFFAOYSA-N	No	8.3	306.256	0
456201	ketoconazole			C26H28Cl2N4O4	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	XMAYWYJOQHXEEK-OZXSUGGESA-N	No	4.3	530.149	0
70510	n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide			C7H8N2O2	CNC(=O)C1=CNC(=O)C=C1	NBUNJDAKVMXXEF-UHFFFAOYSA-N	No	-0.8	152.059	0
444037	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-HITVVWEBSA-N	No	3.1	836.525	0
26709	Lantadin			C25H31NO6	CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C	FBHSPRKOSMHSIF-UHFFFAOYSA-N	No	2	441.215	0
398017	dat1			C17H15N3O2S	COC1=CC=C(C=C1)NC2=NC(=C(S2)C(=O)C3=CC=CC=C3)N	IVBPIRYPDAOPPJ-UHFFFAOYSA-N	No	4.7	325.088	0
65183	AC1L22RD			C20H34O	CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C	OJISWRZIEWCUBN-UHFFFAOYSA-N	No	6.6	290.261	0
1927	10,12-Octadecadienoic acid, 9-hydroxy-, (10E,12E)-			C18H32O3	CCCCCC=CC=CC(CCCCCCCC(=O)O)O	NPDSHTNEKLQQIJ-UHFFFAOYSA-N	No	5.3	296.235	0
81307	9-Octadecenoic acid, 12-hydroxy-, (9Z,12R)-			C18H34O3	CCCCCCC(CC=CCCCCCCCC(=O)O)O	WBHHMMIMDMUBKC-QGZVFWFLSA-N	No	5.7	298.251	0
130336	5-Oxoprolinal			C5H7NO2	C1CC(=O)NC1C=O	XBGYMVTXOUKXLG-BYPYZUCNSA-N	No	-0.8	113.048	0
31549	(+)-Anisomycin			C14H19NO4	CC(=O)OC1C(CNC1CC2=CC=C(C=C2)OC)O	YKJYKKNCCRKFSL-BFHYXJOUSA-N	No	0.9	265.131	0
439246	naringenin	C00509	HMDB0002670	C15H12O5	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	FTVWIRXFELQLPI-ZDUSSCGKSA-N	No	2.4	272.068	0
448718	ARGININOSUCCINATE			C10H18N4O6	C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O	KDZOASGQNOPSCU-NTSWFWBYSA-N	No	-4.7	290.123	0
245005	aconitine	C06091		C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-XTHSEXKGSA-N	No	0.3	645.315	0
3404	(Z) Fluvoxamine		HMDB0014322	C15H21F3N2O2	COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F	CJOFXWAVKWHTFT-UHFFFAOYSA-N	No	2.6	318.156	0
1541	2-arachidonoylglycerol (2-AG)			C23H38O4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO	RCRCTBLIHCHWDZ-UHFFFAOYSA-N	No	5.3	378.277	0
12535	TRIACONTANE			C30H62	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	JXTPJDDICSTXJX-UHFFFAOYSA-N	No	15.8	422.485	0
469665	UNII-4ZE7DBE752			C39H53N5O7	CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	UZZKRELETVORAI-UYEZAFAQSA-N	No	6.6	703.394	0
244879	AC1L6EOA			C31H48O6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C	IECPWNUMDGFDKC-WGFOVTNPSA-N	No	5.5	516.345	0
340062	N-[2-(5-HYDROXY-1H-INDOL-3-YL)ETHYL]-3-(4-HYDROXY-3-METHOXY-PHENYL)PROP-2-ENAMIDE			C20H20N2O4	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CNC3=C2C=C(C=C3)O)O	WGHKJYWENWLOMY-UHFFFAOYSA-N	No	3	352.142	0
70335	19735-89-8		HMDB0006240	C10H10N2O	CC1=CC(=O)N(N1)C2=CC=CC=C2	KZQYIMCESJLPQH-UHFFFAOYSA-N	No	1.8	174.079	0
207845	(s)-trihexyphenidyl			C20H31NO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	HWHLPVGTWGOCJO-HXUWFJFHSA-N	No	4.5	301.241	0
87730	AC1L3EA3			C18H40Si	CCCCCCCCCCCCCCCCCC[SiH3]	YTJSFYQNRXLOIC-UHFFFAOYSA-N	No	NA	284.29	0
10869	BENZYL METHYL ETHER			C8H10O	COCC1=CC=CC=C1	GQKZBCPTCWJTAS-UHFFFAOYSA-N	No	1.9	122.073	0
65018	6537-80-0			C22H18O12	C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O	YDDGKXBLOXEEMN-WOJBJXKFSA-N	No	2	474.08	0
463072	AC1LA7EZ			C28H44FN5O6	CCC(CO)NCCNC(CC)CO.CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	YYHMXIFIAOMHNS-VQOAFFSFSA-N	Yes	NA	565.328	0
486391	4-[[5-chloro-4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile			C20H18ClN5	CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3)C#N)C	SOJXDRPTMGPTRD-UHFFFAOYSA-N	No	5.4	363.125	0
5264	AC1L1JYR			C23H50N2O5P+	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)N)O	JLVSPVFPBBFMBE-UHFFFAOYSA-O	No	2.5	465.346	1
155225	69845-60-9			C20H32O3	C(CCCCCC=CC=CC=CC=CC(=O)O)CCCCCO	OFOHMBHZMFNVJA-UHFFFAOYSA-N	No	6.3	320.235	0
38532	2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-			C19H34O3	CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC	NFGXHKASABOEEW-UHFFFAOYSA-N	No	5.5	310.251	0
65220	Rhodamine I,II hydrolysed			C24H23N2O3+	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)O	ABZLKHKQJHEPAX-UHFFFAOYSA-O	No	3	387.171	1
73160	(-)-Catechin	C14079		C15H14O6	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	PFTAWBLQPZVEMU-HIFRSBDPSA-N	No	0.4	290.079	0
4239	Corvasal			C9H15N4O4+	CCOC(=O)NC1=C[N+](=NO1)N2CCOCC2	XLFWDASMENKTKL-UHFFFAOYSA-O	No	1	243.109	1
33544	Dexofen	D05632		C32H39NO6S	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O.O	GBKONKCASNNUQD-VGHSCWAPSA-N	Yes	NA	565.25	0
471602	AC1LANH6			C39H48N6O5	CC1=CC(=CN=C1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	BEMFUNNTWMGFEM-ZYADHFCISA-N	No	5	680.369	0
177072	Dehydrofukinone			C15H22O	CC1CCCC2=CC(=O)C(=C(C)C)CC12C	DZOKWSREAZGFFC-XHDPSFHLSA-N	No	4.1	218.167	0
73642	MCULE-9265326904			C20H22O8	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSTZMXCBWJGKHG-OUUBHVDSSA-N	No	1.7	390.131	0
10743	4-Hydroxy-3,5-dimethoxycinnamic acid			C11H12O5	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	PCMORTLOPMLEFB-UHFFFAOYSA-N	No	1.5	224.068	0
150785	15-Hydroxyprogesterone			C21H30O3	CC(=O)C1CC(C2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	LEWIUXKKQXGQRR-PWTOQQMXSA-N	No	2.7	330.219	0
1027	145-13-1			C21H32O2	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	ORNBQBCIOKFOEO-UHFFFAOYSA-N	No	4.2	316.24	0
409441	105601-04-5			C10H15NO	CC(C1=CC(=CC=C1)O)N(C)C	GQZXRLWUYONVCP-UHFFFAOYSA-N	No	1.8	165.115	0
2713	Chlorhexidine Base			C22H30Cl2N10	C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl	GHXZTYHSJHQHIJ-UHFFFAOYSA-N	No	0.1	504.203	0
11594	2-METHYLHEPTANE		HMDB0061915	C8H18	CCCCCC(C)C	JVSWJIKNEAIKJW-UHFFFAOYSA-N	No	4.3	114.141	0
108042	3,4-Dihydroxycinnamic Acid Phenethyl Ester			C17H16O4	C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O	SWUARLUWKZWEBQ-UHFFFAOYSA-N	No	4.2	284.105	0
92164	1811-31-0			C8H15NO6	CC(=O)NC(C=O)C(C(C(CO)O)O)O	MBLBDJOUHNCFQT-OSMVPFSASA-N	No	-3.4	221.09	0
443086	NA			C19H23N8O6S2+	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=C(N4CCO)N)C(=O)O	BHXLLRXDAYEMPP-CXAGYDPISA-O	No	-1.5	523.118	1
466190	AC1LAD4B			C44H58N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CN=CC=C3)O)O)NC(=O)N(C)CC4=CN=CC=C4	BAFXFUOJGBYTOY-CBWSFEMASA-N	No	4	794.448	0
42617	(2R,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid			C8H9NO5	C1C2N(C1=O)C(C(=CCO)O2)C(=O)O	HZZVJAQRINQKSD-RNFRBKRXSA-N	No	-1.2	199.048	0
69704	5-Butyl-2-methylpyridine			C10H15N	CCCCC1=CN=C(C=C1)C	GSYSNSTWMPZEQK-UHFFFAOYSA-N	No	3.1	149.12	0
544	15502-74-6	C06697		AsO3-3	[O-][As]([O-])[O-]	OWTFKEBRIAXSMO-UHFFFAOYSA-N	No	NA	122.906	-3
101720	1,3,7-Octatriene, 3,7-dimethyl-, (3Z)-			C10H16	CC(=C)CCC=C(C)C=C	XJPBRODHZKDRCB-UHFFFAOYSA-N	No	4.3	136.125	0
310	2,4-Hexadienedioic acid			C6H6O4	C(=CC(=O)O)C=CC(=O)O	TXXHDPDFNKHHGW-UHFFFAOYSA-N	No	0.2	142.027	0
5058	(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl palmitate			C36H60O2	CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	VYGQUTWHTHXGQB-UHFFFAOYSA-N	No	13.6	524.459	0
65032	tetracos-15-enoic acid			C24H46O2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O	GWHCXVQVJPWHRF-UHFFFAOYSA-N	No	9.8	366.35	0
8219	112-90-3			C18H37N	CCCCCCCCC=CCCCCCCCCN	QGLWBTPVKHMVHM-UHFFFAOYSA-N	No	7.6	267.293	0
28123	boranuide			BH4-	[BH4-]	CROBTXVXNQNKKO-UHFFFAOYSA-N	No	NA	15.041	-1
223	ammonium	C01342	HMDB0041827	H4N+	[NH4+]	QGZKDVFQNNGYKY-UHFFFAOYSA-O	No	-0.7	18.034	1
517111	AMMONIUM CARBONATE			CH8N2O3	C(=O)([O-])[O-].[NH4+].[NH4+]	PRKQVKDSMLBJBJ-UHFFFAOYSA-N	Yes	NA	96.053	0
25077618	Renin Inhibitor			C69H87N15O12	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6CCCN6C(=O)C(CC7=CN=CN7)NC(=O)C8CCCN8	AIRMFERKNRDUKD-UHFFFAOYSA-N	No	1.9	1317.666	0
6324659	Remikiren	"C07465;D09038"		C33H50N4O6S	CC(C)(C)S(=O)(=O)CC(CC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3CCCCC3)C(C(C4CC4)O)O	UXIGZRQVLGFTOU-VQXQMPIVSA-N	No	4	630.345	0
104802	Arg-gly-asp			C12H22N6O6	C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)N)CN=C(N)N	IYMAXBFPHPZYIK-BQBZGAKWSA-N	No	-6	346.16	0
392622	ritonavir	"C07240;D00427"	HMDB0014646	C37H48N6O5S2	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	NCDNCNXCDXHOMX-XGKFQTDJSA-N	No	6	720.313	0
56841900	Gastrin-releasing peptide			C126H197N37O32S2	CC(C)CC(C(=O)NC(CCSC)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(C)N	JDEAYKDFRCQIIH-GZDVRPNBSA-N	No	-5	2805.44	0
6636	Fenson	C19030		C12H9ClO3S	C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl	SPJOZZSIXXJYBT-UHFFFAOYSA-N	No	3.7	267.996	0
2919	14930-96-2			C29H37NO5	CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	GBOGMAARMMDZGR-UHFFFAOYSA-N	No	3.4	479.267	0
6325	ETHYLENE	"C06547;C19503"	HMDB0029594	C2H4	C=C	VGGSQFUCUMXWEO-UHFFFAOYSA-N	No	1.2	28.031	0
6354	Oxirane	"C06548;D03474"		C2H4O	C1CO1	IAYPIBMASNFSPL-UHFFFAOYSA-N	No	-0.1	44.026	0
25074887	Cetrorelix	D07665	HMDB0014261	C70H92ClN17O14	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	SBNPWPIBESPSIF-MHWMIDJBSA-N	No	1.9	1429.67	0
11057	Crystal violet	D01046		C25H30ClN3	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]	ZXJXZNDDNMQXFV-UHFFFAOYSA-M	Yes	NA	407.213	0
115346	H-Gly-Arg-Gly-Asp-D-Ser-Pro-OH			C22H37N9O10	C1CC(N(C1)C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)O	NTEDOEBWPRVVSG-FQUUOJAGSA-N	No	-7.9	587.266	0
13791	estradiol valerate	"C12859;D01413"		C23H32O3	CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	RSEPBGGWRJCQGY-RBRWEJTLSA-N	No	6	356.235	0
9051	dydrogesterone	D01217	HMDB0014522	C21H28O2	CC(=O)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C	JGMOKGBVKVMRFX-HQZYFCCVSA-N	No	3.8	312.209	0
201427	Aminohexane			C18H27NO2	CCC1(CCCCC1CN(C)C)OC(=O)C2=CC=CC=C2	XMIJRFQYCUBWFZ-UHFFFAOYSA-N	No	4.2	289.204	0
2088	ALENDRONIC ACID	"C07752;D07119"	HMDB0001915	C4H13NO7P2	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN	OGSPWJRAVKPPFI-UHFFFAOYSA-N	No	-6.5	249.017	0
6167	colchicine	"C07592;D00570"		C22H25NO6	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	IAKHMKGGTNLKSZ-INIZCTEOSA-N	No	1	399.168	0
446925	LYCOPENE	C05432		C40H56	CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C	OAIJSZIZWZSQBC-GYZMGTAESA-N	No	15.6	536.438	0
82146	Bexarotene	D03106	HMDB0014452	C24H28O2	CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C	NAVMQTYZDKMPEU-UHFFFAOYSA-N	No	7.6	348.209	0
5289501	TTNPB	C15634		C24H28O2	CC(=CC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	FOIVPCKZDPCJJY-JQIJEIRASA-N	No	7.5	348.209	0
2797	clofibric acid	"C13700;D07723"		C10H11ClO3	CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl	TXCGAZHTZHNUAI-UHFFFAOYSA-N	No	2.6	214.04	0
9963963	GANGLIOSIDE GM1			C73H131N3O31	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	QPJBWNIQKHGLAU-IQZHVAEDSA-N	No	4	1545.877	0
439890	17beta-Hydroxysteroid	C03051		C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-SQTCYDLRSA-N	No	4.2	292.24	0
5761	Lysergide	C07542		C20H25N3O	CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	VAYOSLLFUXYJDT-RDTXWAMCSA-N	No	3	323.2	0
1727	4-aminopyridine	"C13728;D04127"		C5H6N2	C1=CN=CC=C1N	NUKYPUAOHBNCPY-UHFFFAOYSA-N	No	0.3	94.053	0
20382	Tarichatoxin			C11H17N3O8	C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O	CFMYXEVWODSLAX-XMVQEDPJSA-N	No	-5.9	319.102	0
5657	veratridine			C36H51NO11	CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O	FVECELJHCSPHKY-UHFFFAOYSA-N	No	1	673.346	0
107854	Phorbol-12-myristate			C34H54O7	CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)O)O)C	XLCISDOVNFLSGO-VONOSFMSSA-N	No	6	574.387	0
3014059	4-DAMP			C21H26INO2	C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C.[I-]	WWJHRSCUAQPFQO-UHFFFAOYSA-M	Yes	NA	451.101	0
16051	4-diphenylacetoxy-n-methylpiperidine			C20H23NO2	CN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	HVLMWCBEAXEKAD-UHFFFAOYSA-N	No	4	309.173	0
9687	bucladesine	D07546		C18H24N5O8P	CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC	CJGYSWNGNKCJSB-YVLZZHOMSA-N	No	-0.5	469.136	0
52919	HALOPERIDOL DECANOATE	D01898		C31H41ClFNO3	CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl	GUTXTARXLVFHDK-UHFFFAOYSA-N	No	7.9	529.276	0
5505	tolbutamide	"C07148;D00380"	HMDB0015256	C12H18N2O3S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C	JLRGJRBPOGGCBT-UHFFFAOYSA-N	No	2.3	270.104	0
19153	X-100			C25H37ClN2O2	CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CC[NH+](C)C.[Cl-]	NNKSRGUMPLVLGD-UHFFFAOYSA-N	Yes	NA	432.254	0
21155482	Protein Kinase Inhibitor			C60H117N21O11	CCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O	ACOMZWCCEWXWJK-UHFFFAOYSA-N	No	-1.3	1307.924	0
5504	tolazoline	"C07147;D08614"	HMDB0014935	C10H12N2	C1CN=C(N1)CC2=CC=CC=C2	JIVZKJJQOZQXQB-UHFFFAOYSA-N	No	2.6	160.1	0
6072	Phlorizin	C01604	HMDB0036634	C21H24O10	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O	IOUVKUPGCMBWBT-QNDFHXLGSA-N	No	1.2	436.137	0
5312115	CL 316,243			C20H18ClNNa2O7	CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(C3=CC(=CC=C3)Cl)O.[Na+].[Na+]	FUZBPOHHSBDTJQ-CFOQQKEYSA-L	Yes	NA	465.057	0
6325610	Melanin		HMDB0004068	C18H10N2O4	CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O	XUMBMVFBXHLACL-UHFFFAOYSA-N	No	-1.2	318.064	0
16167454	Melanin-concentrating hormone			C89H139N27O24S4	CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCSC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)O)CCCNC(=N)N)CC5=CC=C(C=C5)O)C(C)C)CCCNC(=N)N	ORRDHOMWDPJSNL-UHFFFAOYSA-N	No	-4.8	2097.937	0
6443760	methylcrotonyl-CoA	C03345		C26H42N7O17P3S	CC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	PMWATMXOQQZNBX-DKBZLLMOSA-N	No	-4.4	849.157	0
10251042	Iomazenil			C15H14IN3O3	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3I)C	FRIZVHMAECRUBR-UHFFFAOYSA-N	No	1.5	411.008	0
60860	Iobenguane			C8H10IN3	C1=CC(=CC(=C1)I)CN=C(N)N	PDWUPXJEEYOOTR-UHFFFAOYSA-N	No	1	274.992	0
10207414	Apatite			Ca5FO12P3	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[F-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]	VSIIXMUUUJUKCM-UHFFFAOYSA-D	Yes	NA	503.672	0
9321	HYDRAZINE	C05361	HMDB0012973	H4N2	NN	OAKJQQAXSVQMHS-UHFFFAOYSA-N	No	-1.5	32.037	0
9447	5-Chloro-2-hydroxybenzoic acid			C7H5ClO3	C1=CC(=C(C=C1Cl)C(=O)O)O	NKBASRXWGAGQDP-UHFFFAOYSA-N	No	3.1	171.993	0
10056286	galactocerebrosides			C48H93NO9	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O)O	ZXWQZGROTQMXME-WXUJBLQXSA-N	No	14.9	827.685	0
11638	FLUOROMETHANE	C11147		CH3F	CF	NBVXSUQYWXRMNV-UHFFFAOYSA-N	No	0.6	34.022	0
9873	1-Bromoperfluorooctane	D05439		C8BrF17	C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	WTWWXOGTJWMJHI-UHFFFAOYSA-N	No	6.9	497.891	0
76958	Oxiranedodecanoic acid, 3-octyl-, cis-			C22H42O3	CCCCCCCCC1C(O1)CCCCCCCCCCCC(=O)O	NSYDMBURIUSUDH-RTWAWAEBSA-N	No	8.3	354.313	0
5975	cyanide	C00177		CN-	[C-]#N	XFXPMWWXUTWYJX-UHFFFAOYSA-N	No	0.1	26.003	-1
26250	Potassium ferricyanide			C6FeK3N6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[K+].[K+].[K+].[Fe+3]	BYGOPQKDHGXNCD-UHFFFAOYSA-N	Yes	NA	328.844	0
439210	Ferricyanide	C00324		C6FeN6-3	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3]	YAGKRVSRTSUGEY-UHFFFAOYSA-N	Yes	NA	211.953	-3
23668193	SODIUM NITRITE	D05865		NNaO2	N(=O)[O-].[Na+]	LPXPTNMVRIOKMN-UHFFFAOYSA-M	Yes	NA	68.983	0
22174	4-(Dimethylamino)phenol			C8H11NO	CN(C)C1=CC=C(C=C1)O	JVVRCYWZTJLJSG-UHFFFAOYSA-N	No	2.1	137.084	0
4284	DEET	"C10935;D02379"		C12H17NO	CCN(CC)C(=O)C1=CC(=CC=C1)C	MMOXZBCLCQITDF-UHFFFAOYSA-N	No	2	191.131	0
578798	Steroderm			C24H32O6	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)C	WBGKWQHBNHJJPZ-UHFFFAOYSA-N	No	2.7	416.22	0
5280965	amphotericin b	"C06573;D00203"	HMDB0014819	C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-INPOYWNPSA-N	No	0	923.488	0
5486556	Dptdci			C25H27IN2S2	CCCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CCC.[I-]	GDEURKKLNUGTDA-UHFFFAOYSA-M	Yes	NA	546.066	0
3624	Ethidium			C21H20N3+	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N	QTANTQQOYSUMLC-UHFFFAOYSA-O	No	4.2	314.166	1
14710	ETHIDIUM BROMIDE	C11161		C21H20BrN3	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]	ZMMJGEGLRURXTF-UHFFFAOYSA-N	Yes	NA	393.084	0
23700083	GANCICLOVIR SODIUM	D04301		C9H12N5NaO4	C1=NC2=C(N1COC(CO)CO)N=C(N=C2[O-])N.[Na+]	JJICLMJFIKGAAU-UHFFFAOYSA-M	Yes	NA	277.079	0
44561	FOSCARNET SODIUM	D00579		CNa3O5P	C(=O)([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]	DFHAXXVZCFXGOQ-UHFFFAOYSA-K	Yes	NA	191.918	0
948	nitrous oxide	"C00887;D00102"	HMDB0035807	N2O	[N-]=[N+]=O	GQPLMRYTRLFLPF-UHFFFAOYSA-N	No	0.5	44.001	0
3763	isoflurane	"C07518;D00545"	HMDB0014891	C3H2ClF5O	C(C(F)(F)F)(OC(F)F)Cl	PIWKPBJCKXDKJR-UHFFFAOYSA-N	No	2.1	183.971	0
33741	Tramadol	"C07153;D08623"	HMDB0014339	C16H25NO2	CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O	TVYLLZQTGLZFBW-ZBFHGGJFSA-N	No	2.6	263.189	0
3226	enflurane	"C07516;D00543"	HMDB0014373	C3H2ClF5O	C(C(OC(F)F)(F)F)(F)Cl	JPGQOUSTVILISH-UHFFFAOYSA-N	No	2.1	183.971	0
3604	hexamethonium	C07510		C12H30N2+2	C[N+](C)(C)CCCCCC[N+](C)(C)C	VZJFGSRCJCXDSG-UHFFFAOYSA-N	No	1.8	202.241	2
14823	MOLYBDENUM DISULFIDE			MoS2	S=[Mo]=S	CWQXQMHSOZUFJS-UHFFFAOYSA-N	No	NA	161.85	0
41693	SUFENTANIL	"C08022;D05938"	HMDB0014846	C22H30N2O2S	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC	GGCSSNBKKAUURC-UHFFFAOYSA-N	No	4	386.203	0
51263	ALFENTANIL	"C08005;D07122"	HMDB0014940	C21H32N6O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC	IDBPHNDTYPBSNI-UHFFFAOYSA-N	No	2.2	416.254	0
2118	alprazolam	"C06817;D00225"	HMDB0014548	C17H13ClN4	CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4	VREFGVBLTWBCJP-UHFFFAOYSA-N	No	2.1	308.083	0
60825	lamivudine	"C07065;D00353"	HMDB0014847	C8H11N3O3S	C1C(OC(S1)CO)N2C=CC(=NC2=O)N	JTEGQNOMFQHVDC-NKWVEPMBSA-N	No	-0.9	229.052	0
3877	MLS003373964			C8H11N3O3S	C1C(OC(S1)CO)N2C=CC(=NC2=O)N	JTEGQNOMFQHVDC-UHFFFAOYSA-N	No	-0.9	229.052	0
3826	ketorolac	"C07062;D08104"	HMDB0014608	C15H13NO3	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O	OZWKMVRBQXNZKK-UHFFFAOYSA-N	No	1.9	255.09	0
446378	thapsigargin	C09561		C34H50O12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-FSIHEZPISA-N	No	3.6	650.33	0
104751	BAPTA			C22H24N2O10	C1=CC=C(C(=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)O	FTEDXVNDVHYDQW-UHFFFAOYSA-N	No	2.2	476.143	0
66250	1119-34-2	D01126		C6H15ClN4O2	C(CC(C(=O)O)N)CN=C(N)N.Cl	KWTQSFXGGICVPE-WCCKRBBISA-N	Yes	NA	210.088	0
16129778	TANNIC ACID	C17409		C76H52O46	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O	LRBQNJMCXXYXIU-PPKXGCFTSA-N	No	6.2	1700.173	0
71349	Lanreotide			C54H69N11O10S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N	PUDHBTGHUJUUFI-UHFFFAOYSA-N	No	2.5	1095.467	0
4666	paclitaxel			C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-UHFFFAOYSA-N	No	2.5	853.331	0
5355130	Octinoxate	D05225	HMDB0061861	C18H26O3	CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC	YBGZDTIWKVFICR-JLHYYAGUSA-N	No	5.3	290.188	0
30541	21245-02-3	D05335		C17H27NO2	CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C	WYWZRNAHINYAEF-UHFFFAOYSA-N	No	5	277.204	0
4632	oxybenzone	"C14285;D05309"	HMDB0015497	C14H12O3	COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O	DXGLGDHPHMLXJC-UHFFFAOYSA-N	No	3.6	228.079	0
21888892	OCTYL-SALICYLATE			C15H21O3-	CCCCCCCCOC1=CC=CC=C1C(=O)[O-]	VSDNNWKISVRDNT-UHFFFAOYSA-M	No	5.5	249.149	-1
22242641	Methanol, monohydrate			CH6O2	CO.O	GBMDVOWEEQVZKZ-UHFFFAOYSA-N	Yes	NA	50.037	0
23724843	Tazocin (TN)	D02505		C33H38N9NaO12S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3.[Na+]	TUPFOYXHAYOHIB-WZGOVNIISA-M	Yes	NA	839.198	0
7048533	Tazocillin			C10H11N4O5S-	CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3	LPQZKKCYTLCDGQ-WEDXCCLWSA-M	No	-1.3	299.045	-1
123630	Tazobactam	"C07771;D00660"	HMDB0015544	C10H12N4O5S	CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3	LPQZKKCYTLCDGQ-WEDXCCLWSA-N	No	-2	300.053	0
43672	piperacillin	"C14034;D08380"	HMDB0014464	C23H27N5O7S	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	IVBHGBMCVLDMKU-GXNBUGAJSA-N	No	0.5	517.163	0
2650	ceftazidime			C22H22N6O7S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	ORFOPKXBNMVMKC-UHFFFAOYSA-N	No	0.4	546.099	0
5904	penicillin g	"C05551;D02336"	HMDB0015186	C16H18N2O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C	JGSARLDLIJGVTE-MBNYWOFBSA-N	No	1.8	334.099	0
6212	CHLOROFORM	C13827	HMDB0029596	CHCl3	C(Cl)(Cl)Cl	HEDRZPFGACZZDS-UHFFFAOYSA-N	No	2.3	117.914	0
15478	Digoxigenin			C23H34O5	CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O	SHIBSTMRCDJXLN-KCZCNTNESA-N	No	1.1	390.241	0
13805	citicoline			C14H27N4O11P2+	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O	RZZPDXZPRHQOCG-OJAKKHQRSA-O	No	-3.9	489.115	1
219097	ZINC256016453			C18H20FN5O4	CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F	ZRCVYEYHRGVLOC-SECBINFHSA-N	No	-0.7	389.15	0
7780	3,7-Dimethylocta-2,6-dienyl acetate			C12H20O2	CC(=CCCC(=CCOC(=O)C)C)C	HIGQPQRQIQDZMP-UHFFFAOYSA-N	No	3.5	196.146	0
470553	(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-hexyl-5,6-dihydroxy-1,3-diazepan-2-one			C33H41N5O3	CCCCCCN1C(C(C(C(N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5	VCRAQCPKGPYEJH-VKONIRKNSA-N	No	5.4	555.321	0
24871	Chromium dichloride			Cl2Cr	Cl[Cr]Cl	XBWRJSSJWDOUSJ-UHFFFAOYSA-L	No	NA	121.878	0
152951	21R-Argatroban		HMDB0014423	C23H36N6O5S	CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C	KXNPVXPOPUZYGB-XYVMCAHJSA-N	No	1.3	508.247	0
33649	Glutril	D02427		C18H26N2O4S	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C	RMTYNAPTNBJHQI-UHFFFAOYSA-N	No	3.2	366.161	0
70975	9-Methylxanthine		HMDB0059716	C6H6N4O2	CN1C=NC2=C1NC(=O)NC2=O	DHNIKYWYTSMDDA-UHFFFAOYSA-N	No	-0.8	166.049	0
11239	3-METHYL-1-BUTENE			C5H10	CC(C)C=C	YHQXBTXEYZIYOV-UHFFFAOYSA-N	No	2.2	70.078	0
121905	CTK5C1942			C20H21N3O6	C1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C=CC2=CC=CO2	ZDLZKMDMBBMJLI-INIZCTEOSA-N	No	1	399.143	0
4213	NSC289637			C9H13N3O6	C1=NC(=C(N1C2C(C(C(O2)CO)O)O)O)C(=O)N	HZQDCMWJEBCWBR-UHFFFAOYSA-N	No	-1.9	259.08	0
253154	1-Deoxy-D-erythritol			C4H10O3	CC(C(CO)O)O	YAXKTBLXMTYWDQ-IUYQGCFVSA-N	No	-1.3	106.063	0
68020	4-Methylbenzenediazonium			C7H7N2+	CC1=CC=C(C=C1)[N+]#N	LWYMLCYZEMSNBK-UHFFFAOYSA-N	No	2.9	119.061	1
7708	Benzyl formate	C05613	HMDB0041485	C8H8O2	C1=CC=C(C=C1)COC=O	UYWQUFXKFGHYNT-UHFFFAOYSA-N	No	1.6	136.052	0
408629	48174-78-3			C16H19N2+	C[N+]1=CC=C(C=C1)C=CC2=CC=C(C=C2)N(C)C	WVKVDDALQQZUGC-UHFFFAOYSA-N	No	3.4	239.155	1
446996	CHEMBL162077			C6H12O5	C1C(C(C(C(O1)CO)O)O)O	MPCAJMNYNOGXPB-KCDKBNATSA-N	No	-2.1	164.068	0
246522	6-chlorohexanenitrile			C6H10ClN	C(CCC#N)CCCl	PLKNMBFMTVKLEW-UHFFFAOYSA-N	No	1.6	131.05	0
469646	CHEMBL351172			C39H44N8O3	CCNC1=NNC2=C1C=C(C=C2)CN3C(C(C(C(N(C3=O)CC4=CC5=C(C=C4)NN=C5NCC)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7	BSDDZYDMOFWADT-NWJWHWDBSA-N	No	5.9	672.354	0
5169	SB 202190			C20H14FN3O	C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)O	QHKYPYXTTXKZST-UHFFFAOYSA-N	No	3.7	331.112	0
83651	3,4,5-Trihydroxybenzaldehyde			C7H6O4	C1=C(C=C(C(=C1O)O)O)C=O	RGZHEOWNTDJLAQ-UHFFFAOYSA-N	No	0.6	154.027	0
6832	Benztropinum			C21H25NO	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	GIJXKZJWITVLHI-RTBURBONSA-N	No	4.5	307.194	0
123803	5,8,11,14-Eicosatetraenoicacid, 20-hydroxy-, (5Z,8Z,11Z,14Z)-			C20H32O3	C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCO	NNDIXBJHNLFJJP-UHFFFAOYSA-N	No	4.7	320.235	0
114968	AC1L3GAQ			C41H46N8+2	CC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1CCCNCCNCCC[N+]4=C5C=C(C=CC5=C6C=CC(=CC6=C4C7=CC=CC=C7)N)N)N)N	GATXRFOTZQOPDG-UHFFFAOYSA-P	No	6	650.385	2
199472	(-)-Gallocatechin gallate			C22H18O11	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	WMBWREPUVVBILR-NQIIRXRSSA-N	No	1.2	458.085	0
1839	Rivafurazon			C6H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N	IAIWVQXQOWNYOU-UHFFFAOYSA-N	No	0.2	198.039	0
108031	204133-10-8			C30H32Cl3NO	CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O	DYLGFOYVTXJFJP-UHFFFAOYSA-N	No	8.7	527.155	0
455601	AC1L9T6K			C14H22N3O7PS	CCOP(=O)(CC(=O)OCC1OC(CS1)N2C=CC(=NC2=O)N)OCC	NVOCOQLODVOTRN-YPMHNXCESA-N	No	-0.3	407.092	0
7015	2-Aminobiphenyl			C12H11N	C1=CC=C(C=C1)C2=CC=CC=C2N	TWBPWBPGNQWFSJ-UHFFFAOYSA-N	No	2.8	169.089	0
10918	(R)-carnitinium			C7H16NO3+	C[N+](C)(C)CC(CC(=O)O)O	PHIQHXFUZVPYII-ZCFIWIBFSA-O	No	-0.8	162.113	1
42742	Benz(a)anthracene, 9,10-dimethyl-			C20H16	CC1=C(C=C2C=C3C(=CC2=C1)C=CC4=CC=CC=C43)C	GKVUDAZMZLMNJQ-UHFFFAOYSA-N	No	6.9	256.125	0
4923	500-92-5		HMDB0015263	C11H16ClN5	CC(C)N=C(N)N=C(N)NC1=CC=C(C=C1)Cl	SSOLNOMRVKKSON-UHFFFAOYSA-N	No	1.5	253.109	0
2127	N-(4-hydroxyphenyl)icosa-5,8,11,14-tetraenamide			C26H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=CC=C(C=C1)O	IJBZOOZRAXHERC-UHFFFAOYSA-N	No	7.2	395.282	0
10317	2,4-DIAMINOAZOBENZENE	C14617		C12H12N4	C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N	IWRVPXDHSLTIOC-UHFFFAOYSA-N	No	2.3	212.106	0
461983	BDBM212			C34H57N5O8	CCOC(=O)NC(C(C)C)C(=O)NN(CC1CCCCC1)CC(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCCOC)O	VSYJBWZQJDHWCZ-KRCBVYEFSA-N	No	5.3	663.421	0
492973	H-Gly-Arg-Gly-Asp-Ser-Pro-OH			C22H37N9O10	C1CC(N(C1)C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)O	NTEDOEBWPRVVSG-XUXIUFHCSA-N	No	-7.9	587.266	0
3310	etoposide			C29H32O13	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	VJJPUSNTGOMMGY-UHFFFAOYSA-N	No	0.6	588.184	0
455007	3'-Azido-3'-deoxythymidine, 98%			C10H13N5O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]	HBOMLICNUCNMMY-SPDVFEMOSA-N	No	0	267.097	0
9476	(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid			C16H18O9	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	CWVRJTMFETXNAD-NCZKRNLISA-N	No	-0.4	354.095	0
9983	4-(3-hydroxyprop-1-enyl)-2-methoxyphenol			C10H12O3	COC1=C(C=CC(=C1)C=CCO)O	JMFRWRFFLBVWSI-UHFFFAOYSA-N	No	1.4	180.079	0
71269	83805-11-2			C27H38F6O3	CC(CCCC(C(F)(F)F)(C(F)(F)F)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	XPYGGHVSFMUHLH-GAONAWHHSA-N	No	6.6	524.273	0
70624	4-Chlorophenylhydrazine			C6H7ClN2	C1=CC(=CC=C1NN)Cl	XXNOGQJZAOXWAQ-UHFFFAOYSA-N	No	2.2	142.03	0
5262	AC1L1JYL			C18H38NO5P	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O	DUYSYHSSBDVJSM-UHFFFAOYSA-N	No	1.9	379.249	0
94274	Phenol, 4-(3-hydroxy-1-propenyl)-			C9H10O2	C1=CC(=CC=C1C=CCO)O	PTNLHDGQWUGONS-UHFFFAOYSA-N	No	1.3	150.068	0
134203	Lariciresinol, (+)-			C20H24O6	COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O	MHXCIKYXNYCMHY-UHFFFAOYSA-N	No	2.4	360.157	0
31113	AC1L1KYJ			C19H20N2O2	CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O	PKYKNPLSFOKASK-UHFFFAOYSA-N	No	4.9	308.152	0
11363	1-PHENYL-1,2-PROPANEDIONE	C17268	HMDB0035243	C9H8O2	CC(=O)C(=O)C1=CC=CC=C1	BVQVLAIMHVDZEL-UHFFFAOYSA-N	No	1.7	148.052	0
988	D-pantothenic acid			C9H17NO5	CC(C)(CO)C(C(=O)NCCC(=O)O)O	GHOKWGTUZJEAQD-UHFFFAOYSA-N	No	-1.1	219.111	0
5861	Atropine methyl nitrate			C18H26NO3+	C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	PIPAJLPNWZMYQA-UHFFFAOYSA-N	No	1.8	304.191	1
455017	CHEMBL413963			C4H8N2O4	C(C(C(=O)O)N)C(=O)NO	ZBYVTTSIVDYQSO-UWTATZPHSA-N	No	-3.5	148.048	0
164448	Monoisoamyl-2,3-dimercaptosuccinate			C9H16O4S2	CC(C)CCOC(=O)C(C(C(=O)O)S)S	RIBYSYWXWXMDSW-RQJHMYQMSA-N	No	2.1	252.049	0
5352	38194-50-2			C20H17FO3S	CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O	MLKXDPUZXIRXEP-UHFFFAOYSA-N	No	3.4	356.088	0
343585	Andropanolide			C20H30O5	CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O	BOJKULTULYSRAS-UHFFFAOYSA-N	No	2.2	350.209	0
432554	ZINC4689165			C44H32N4	C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CC=CC=C7)N5)C8=CC=CC=C8)C9=CC=CC=C9)N3	UTOWSIGAQFSSNM-UHFFFAOYSA-N	No	10.8	616.263	0
2185	94421-68-8			C22H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	LGEQQWMQCRIYKG-UHFFFAOYSA-N	No	5.4	347.282	0
439299	Bestatin (TN)	"C00732;D00087"		C16H24N2O4	CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O	VGGGPCQERPFHOB-MCIONIFRSA-N	No	-1	308.174	0
8166	Lauroyl chloride			C12H23ClO	CCCCCCCCCCCC(=O)Cl	NQGIJDNPUZEBRU-UHFFFAOYSA-N	No	5.2	218.144	0
15438	YRRKLBAKDXSTNC-UHFFFAOYSA-N			C7H14N2O4S	CC(C)(C=NOC(=O)NC)S(=O)(=O)C	YRRKLBAKDXSTNC-UHFFFAOYSA-N	No	-0.6	222.067	0
31772	NCGC00016774-01			C10H13N3O5S	CC1CS(=O)(=O)CCN1N=CC2=CC=C(O2)[N+](=O)[O-]	ARFHIAQFJWUCFH-UHFFFAOYSA-N	No	1.3	287.058	0
11496	3-(3-Hydroxyphenyl)acrylic acid			C9H8O3	C1=CC(=CC(=C1)O)C=CC(=O)O	KKSDGJDHHZEWEP-UHFFFAOYSA-N	No	1.8	164.047	0
445317	cysteinal			C3H7NOS	C(C(C=O)N)S	BOTPEONKTLJMSH-GSVOUGTGSA-N	No	-0.9	105.025	0
471081	NSC665357			C22H34FN5O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCF)N=[N+]=[N-]	VUTQUXXYRZNURZ-IPMKNSEASA-N	No	5.2	467.254	0
473781	AC1LARLX			C10H12N4OS2	CN1CN(CSC1=S)NC(=O)C2=CC=NC=C2	NHPVEBXJKMHNNK-UHFFFAOYSA-N	No	1.4	268.045	0
71715	Duratocin			C45H69N11O12S	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)N(C(C(=O)N1)CC2=CC=C(C=C2)O)C)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	SMMBGKXBHJTULT-DTRKZRJBSA-N	No	-1.3	987.485	0
1406	11-hydroxyicosa-5,8,12,14-tetraenoic acid			C20H32O3	CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O	GCZRCCHPLVMMJE-UHFFFAOYSA-N	No	5.2	320.235	0
103634	52434-90-9			C12H15Br6N3O3	C(C(CBr)Br)N1C(=O)N(C(=O)N(C1=O)CC(CBr)Br)CC(CBr)Br	NZUPFZNVGSWLQC-UHFFFAOYSA-N	No	4.1	728.615	0
127909	155206-00-1			C25H37NO4	CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O	AQOKCDNYWBIDND-UDIRQSBCSA-N	No	2.8	415.272	0
251	21H-Biline-8,12-dipropanoicacid, 3,18-diethenyl-1,19,22,24-tetrahydro-2,7,13,17-tetramethyl-1,19-dioxo-			C33H34N4O6	CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O	RCNSAJSGRJSBKK-UHFFFAOYSA-N	No	2.5	582.248	0
466209	AC1LAD5H			C45H50N6O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C3=CC4=CC=CC=C4N3)O)NC(=O)C5=CC6=CC=CC=C6N5	YYVKJSGIABNEJL-ZZHFZPARSA-N	No	7.9	754.384	0
122272	BMS-182874			C17H19N3O3S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C	MJRGSRRZKSJHOE-UHFFFAOYSA-N	No	3.4	345.115	0
124949	AC1L3ZED			C25H28O4	CC(=CCCC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C)C	LRSMBOSQWGHYCW-UHFFFAOYSA-N	No	7	392.199	0
178077	FK-143			C40H44N2O3	CC(C)CC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC(C)C)NC3=CC=CC(=C3)C(=O)C4=CN(C5=CC=CC=C54)CCCC(=O)O	LACIBZRFAYFTOV-UHFFFAOYSA-N	No	9.5	600.335	0
114539	4-Hydroxypentanoic acid			C5H10O3	CC(CCC(=O)O)O	FMHKPLXYWVCLME-UHFFFAOYSA-N	No	-0.2	118.063	0
115190	AC1L3GOT			CHCl3O2	C(OO)(Cl)(Cl)Cl	DUBMHDTUZCIGCY-UHFFFAOYSA-N	No	1.5	149.904	0
126960	Glucuronate 2-sulfate			C6H10O10S	C(=O)C(C(C(C(C(=O)O)O)O)O)OS(=O)(=O)O	PURMPUDWXOWORS-QTBDOELSSA-N	No	-3	273.999	0
28517	AC1L1FI4		HMDB0015168	C12H17NO3	CC=CCC=CCCC(=O)C1C(O1)C(=O)N	GVEZIHKRYBHEFX-GHMZBOCLSA-N	No	0.8	223.121	0
386852	AC1L8SKE			C39H50O7	CC(=CC=CC=CC=C(C)C=C1C=C(C(=O)O1)C=CC23C(CC(CC2(O3)C)O)(C)C)C=C=C4C(CC(CC4(C)O)OC(=O)C)(C)C	UYRDHEJRPVSJFM-YFNZLDTRSA-N	No	6.6	630.356	0
449225	3-O-Methyl-D-fructose			C7H14O6	COC(C(C(CO)O)O)C(=O)CO	OFSVCCCZZQKHKQ-QPPQHZFASA-N	No	-2.7	194.079	0
24288	Cobalt(II) chloride			Cl2Co	Cl[Co]Cl	GVPFVAHMJGGAJG-UHFFFAOYSA-L	No	NA	128.871	0
3011	7324-41-6			C20H34O2	CCCCCC=CCC=CCC=CCCCCCCC(=O)O	HOBAELRKJCKHQD-UHFFFAOYSA-N	No	7.2	306.256	0
121989	FT-0672574			C21H39NO6	CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O	ZZIKIHCNFWXKDY-DYXWJJEUSA-N	No	-0.1	401.278	0
17705	20187-38-6			C25H25N2+	CCN1C(=CC=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41	HQCBCYUEDZNVBO-UHFFFAOYSA-N	No	6.3	353.202	1
69406	2-Methyl-2-octanol			C9H20O	CCCCCCC(C)(C)O	KBCNUEXDHWDIFX-UHFFFAOYSA-N	No	3	144.151	0
10119	Bufotaline			C26H36O6	CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)O)O	VOZHMAYHYHEWBW-JNUCAMJOSA-N	No	2.5	444.251	0
4813	trans-Piceatannol			C14H12O4	C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O	CDRPUGZCRXZLFL-UHFFFAOYSA-N	No	2.9	244.074	0
491088	Nevirapine & Stavudine & Ritonavir			C62H74N12O10S2	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4.CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO.CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	LVEGTIPEWNNMEX-FVYIEFJZSA-N	Yes	NA	1210.509	0
460235	161277-31-2			C44H53N7O6	CC(C)C(C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)C(C(C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=CC=C5	KTZPCIMYAAVDNE-BMYMHALSSA-N	No	5.8	775.406	0
247974	3,17-Dihydroxypregn-5-en-20-one			C21H32O3	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	JERGUCIJOXJXHF-UHFFFAOYSA-N	No	3.1	332.235	0
396512	NSC702732			C27H32O8	CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C)OC)C(=O)OC	NAAQTQYXSPNHPJ-UHFFFAOYSA-N	No	5.3	484.21	0
31039	10-Undecynoic acid			C11H18O2	C#CCCCCCCCCC(=O)O	OAOUTNMJEFWJPO-UHFFFAOYSA-N	No	3.3	182.131	0
11502	Benzene, 1,1'-(1Z)-1,2-ethenediylbis-			C14H12	C1=CC=C(C=C1)C=CC2=CC=CC=C2	PJANXHGTPQOBST-UHFFFAOYSA-N	No	4.8	180.094	0
50	2-keto-L-gluconate		HMDB0011732	C6H10O7	C(C(C(C(C(=O)C(=O)O)O)O)O)O	VBUYCZFBVCCYFD-UHFFFAOYSA-N	No	-2.9	194.043	0
454470	AC1L9RO3			C38H50N6O5	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O	QWAXKHKRTORLEM-RWVVMXMGSA-N	No	4.2	670.384	0
177510	AC1L42SD			C19H38NO4+	CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	FUJLYHJROOYKRA-UHFFFAOYSA-O	No	4.9	344.28	1
79042	Glycerol Tri-9,12-octadecadienoate			C57H98O6	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	HBOQXIRUPVQLKX-UHFFFAOYSA-N	No	20.3	878.736	0
140746	Ethanimine			C2H5N	CC=N	MPAYEWNVIPXRDP-UHFFFAOYSA-N	No	-0.2	43.042	0
13492	1-(3,4-diethoxybenzyl)-6,7-diethoxy-3,4-dihydroisoquinoline			C24H31NO4	CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC	NCVXEYAKRVJMTQ-UHFFFAOYSA-N	No	4.6	397.225	0
101539	54992-91-5			C14H22O	CC1CCC(=C(C1(C)C)C=CC(=O)C)C	BGKCUGPVLVNPSG-UHFFFAOYSA-N	No	3.2	206.167	0
19492	((m-Chlorophenyl)azo)malononitrile			C9H5ClN4	C1=CC(=CC(=C1)Cl)N=NC(C#N)C#N	ATTCVKKCGVZURR-UHFFFAOYSA-N	No	3.3	204.02	0
82312	Diphenlymethylene diisocyanate			C15H10N2O2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(N=C=O)N=C=O	LNWBFIVSTXCJJG-UHFFFAOYSA-N	No	5.2	250.074	0
433580	NSC333195			C9H17NO7	CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N	MSFSPUZXLOGKHJ-UHFFFAOYSA-N	No	-4.6	251.101	0
2483	MolMap_000005			C15H12O5	C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O	AYMYWHCQALZEGT-UHFFFAOYSA-N	No	2.8	272.068	0
471093	NSC665964			C27H36IN5O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCOC3=CC=C(C=C3)I)N=[N+]=[N-]	FCPANHRSNMWMLB-RBZQAINGSA-N	No	6.7	653.171	0
60404	Pentanoic acid,5-[[(E)-[3-pyridinyl[3-(trifluoromethyl)phenyl]methylene]amino]oxy]-			C18H17F3N2O3	C1=CC(=CC(=C1)C(F)(F)F)C(=NOCCCCC(=O)O)C2=CN=CC=C2	GLLPUTYLZIKEGF-UHFFFAOYSA-N	No	3.9	366.119	0
80111	Metuchen			C9H18N2O4	CCC(CC)(COC(=O)N)COC(=O)N	VSYMNDBTCKIDLT-UHFFFAOYSA-N	No	0.8	218.127	0
303036	2,3-bis(2,4-dichlorophenoxy)butanedioic acid			C16H10Cl4O6	C1=CC(=C(C=C1Cl)Cl)OC(C(C(=O)O)OC2=C(C=C(C=C2)Cl)Cl)C(=O)O	FJKIOAJAOXNMRK-UHFFFAOYSA-N	No	5.3	439.92	0
64685	Borneol	C01411		C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-UHFFFAOYSA-N	No	2.7	154.136	0
12454	Chlorpenthixol			C22H25ClN2OS	C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	WFPIAZLQTJBIFN-UHFFFAOYSA-N	No	4.3	400.138	0
3541	CHEBI:47495			C20H20BrN3O2S	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br	ZKZXNDJNWUTGDK-UHFFFAOYSA-N	No	3.5	445.046	0
122612	32435-46-4			C12H19O8P	CC(=C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C	NXBXJOWBDCQIHF-UHFFFAOYSA-N	No	0.7	322.082	0
449156	FIDARESTAT(STEREOISOMER)			C12H10FN3O4	C1C(OC2=C(C13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N	WAAPEIZFCHNLKK-PELKAZGASA-N	No	-0.3	279.066	0
6843	Propoxycaine	C07895		C16H26N2O3	CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC	CAJIGINSTLKQMM-UHFFFAOYSA-N	No	3.1	294.194	0
1931	9,12-octadecadiynoic acid			C18H28O2	CCCCCC#CCC#CCCCCCCCC(=O)O	KDYILQLPKVZDGB-UHFFFAOYSA-N	No	6.3	276.209	0
8214	13-Docosenamide			C22H43NO	CCCCCCCCC=CCCCCCCCCCCCC(=O)N	UAUDZVJPLUQNMU-UHFFFAOYSA-N	No	8.8	337.334	0
4070	2-Mercaptoethylguanidine			C3H9N3S	C(CS)N=C(N)N	GAPFINWZKMCSBG-UHFFFAOYSA-N	No	-1	119.052	0
443750	(5Z,8Z,11Z,14Z)-N-(3,4-dihydroxyphenethyl)icosa-5,8,11,14-tetraenamide			C28H41NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O	MVVPIAAVGAWJNQ-UHFFFAOYSA-N	No	7.3	439.309	0
4734	NSC367746			C37H49N7O9S	CC(C)(C)OC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N	NEYNJQRKHLUJRU-UHFFFAOYSA-N	No	1.5	767.331	0
7284	2-Methylbutyraldehyde	C02223	HMDB0031526	C5H10O	CCC(C)C=O	BYGQBDHUGHBGMD-UHFFFAOYSA-N	No	1.1	86.073	0
55891	fosinopril		HMDB0014635	C30H46NO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3	BIDNLKIUORFRQP-FKDWWROVSA-N	No	6.2	563.301	0
65135	9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium			C25H22N3O3S+	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)SC#N)C(=O)O	QGFYOPKJXZSLRU-UHFFFAOYSA-O	No	3.6	444.138	1
152930	AC1L49DD			C6H13O10P	C(C(C(C(C(C(=O)OP(=O)(O)O)O)O)O)O)O	IMLGFCBIORERST-MBMOQRBOSA-N	No	-4.7	276.025	0
82335	(S)-methyl 2-aminopropanoate			C4H9NO2	CC(C(=O)OC)N	DWKPPFQULDPWHX-VKHMYHEASA-N	No	-0.4	103.063	0
471296	[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methyl-4h-pyridine-3-carboxylate			C17H19N3O5	CC1=CN(C(=O)NC1=O)C2C=CC(O2)COC(=O)C3=CN(C=CC3)C	FDGMLYWKDUYVBL-UONOGXRCSA-N	No	0.6	345.132	0
307	2-Propenal, 3-phenyl-			C9H8O	C1=CC=C(C=C1)C=CC=O	KJPRLNWUNMBNBZ-UHFFFAOYSA-N	No	1.9	132.058	0
335929	Combretastatin			C18H22O6	COC1=C(C=C(C=C1)CC(C2=CC(=C(C(=C2)OC)OC)OC)O)O	LGZKGOGODCLQHG-UHFFFAOYSA-N	No	2.6	334.142	0
188982	2-aminopropanal			C3H7NO	CC(C=O)N	QPMCUNAXNMSGTK-UHFFFAOYSA-N	No	-0.8	73.053	0
168513	p-Hydroxy-p-methylphenytoin			C15H12N2O3	C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)O)C3=CC=CC=C3	RJSPYBADHBTXNB-UHFFFAOYSA-N	No	1.8	268.085	0
104920	67469-78-7			C28H34Cl2F2N2O	C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl.Cl	MIBSKSYCRFWIRU-UHFFFAOYSA-N	Yes	NA	522.202	0
482946	165315-16-2			C35H44N6O6S	CC1=NC(=CO1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	ODXSRGJWXLKFMM-QJANCWQKSA-N	No	4.7	676.304	0
454264	FT-0686642			C21H22O9	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O	YNWXJFQOCHMPCK-YMQHIKHWSA-N	No	1.7	418.126	0
68384	UNII-9N03V8M0SG			C9H13NO2	CC1=C(C=CC(=C1O)O)CCN	NSEVRAZZUOXAHQ-UHFFFAOYSA-N	No	0.9	167.095	0
408895	ZINC4208846			C34H36N4O4	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C=C)C)N4)C=C)C)C)CCC(=O)O)CCC(=O)O	YLWVQFBYKLFJMB-UHFFFAOYSA-N	No	5	564.274	0
79466	Phenaphthazine			C16H10N4O11S2	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=NC2=C(C=C3C=C(C=CC3=C2O)S(=O)(=O)O)S(=O)(=O)O	AYCFJUKXFTYTGH-UHFFFAOYSA-N	No	1.7	497.979	0
123015	Z-Semaxanib			C15H14N2O	CC1=CC(=C(N1)C=C2C3=CC=CC=C3NC2=O)C	WUWDLXZGHZSWQZ-UHFFFAOYSA-N	No	2.5	238.111	0
91470	AC1L3M51			C40H64	CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C	YVLPJIGOMTXXLP-UHFFFAOYSA-N	No	15.3	544.501	0
242818	1,3-dioxane-4,6-dione			C4H4O4	C1C(=O)OCOC1=O	XJDDLMJULQGRLU-UHFFFAOYSA-N	No	0	116.011	0
156638	77448-63-6			C16H25NO	CC=CC=CCCC=CC=CC(=O)NCC(C)C	VLGRWXYRKYWRPX-UHFFFAOYSA-N	No	4.2	247.194	0
442527	Prestwick0_000207			C14H14O3	COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2	XEAQIWGXBXCYFX-LBPRGKRZSA-N	No	2.5	230.094	0
37717	NA			C25H44N14O8	C1CN=C(NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CNC(=O)CC(CCCN)N)CO)N)N	JNIIDKODPGHQSS-VXTOBMIRSA-N	No	-7.2	668.347	0
69382	A1-00191		HMDB0000676	C8H16N2O4S2	C(CSSCCC(C(=O)O)N)C(C(=O)O)N	ZTVZLYBCZNMWCF-ZBHICJROSA-N	No	-5.6	268.055	0
1178	3-(1H-imidazol-4-yl)acrylic acid			C6H6N2O2	C1=C(NC=N1)C=CC(=O)O	LOIYMIARKYCTBW-UHFFFAOYSA-N	No	0	138.043	0
123867	Pregnane-3,20-dione		HMDB0059652	C21H32O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	XMRPGKVKISIQBV-CVHNGYJVSA-N	No	4.4	316.24	0
150223	89459-51-8			C19H22N4O	CC1=CC=CC2=C(C3=C(C(=CC=C3)C(=O)NCCN(C)C)N=C12)N	GZQOFEOTVUDSLP-UHFFFAOYSA-N	No	2.5	322.179	0
67425	Gallamonum			C24H45N3O3	CCN(CC)CCOC1=C(C(=CC=C1)OCCN(CC)CC)OCCN(CC)CC	ICLWTJIMXVISSR-UHFFFAOYSA-N	No	4.1	423.346	0
4028	20590-32-3			C20H34O2	CCCCCCCCC=CCC=CCC=CCCCC(=O)O	UNSRRHDPHVZAHH-UHFFFAOYSA-N	No	7	306.256	0
36089	Sobrepin			C10H18O2	CC1=CCC(CC1O)C(C)(C)O	OMDMTHRBGUBUCO-GKAPJAKFSA-N	No	0.7	170.131	0
478942	MOX & AZI			C59H96FN5O16	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	OSKJOLKCOCHIJH-HDGRBEGWSA-N	Yes	NA	1149.684	0
440076	(3S,4R)-Ketose 1-phosphate	C03654		C6H13O9P	C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O	ZKLLSNQJRLJIGT-VRLPGEHNSA-N	No	-4.3	260.03	0
456309	mefloquine			C17H16F6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	XEEQGYMUWCZPDN-SWLSCSKDSA-N	No	3.6	378.117	0
1394	(+/-)-1-OLEOYL-2-ACETYLGLYCEROL			C23H42O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)C	PWTCCMJTPHCGMS-UHFFFAOYSA-N	No	6.9	398.303	0
72938	175463-14-6			C18H20FN5O4	CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F	ZRCVYEYHRGVLOC-UHFFFAOYSA-N	No	-0.7	389.15	0
492132	SCHEMBL6150586			C34H52N18O2	CC(=NN=C(N)N)C1=CC(=CC(=C1)NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)C(=NN=C(N)N)C)C(=NN=C(N)N)C)C(=NN=C(N)N)C	PWDYHMBTPGXCSN-UHFFFAOYSA-N	No	-0.2	744.452	0
148211	UNII-YZS3R7LP44		HMDB0014521	C19H24N2O	C1CC2CN(C(=O)C3=C2C(=CC=C3)C1)C4CN5CCC4CC5	CPZBLNMUGSZIPR-DOTOQJQBSA-N	No	2.8	296.189	0
189914	AC1L4PIZ			C18H34N4O9	C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(CO)C(CO)O)CC(=O)O	JZNZSKXIEDHOBD-UHFFFAOYSA-N	No	-9.8	450.233	0
52167	Helenalin extract			C15H18O4	CC1CC2C(C(C3(C1C=CC3=O)C)O)C(=C)C(=O)O2	ZVLOPMNVFLSSAA-UHFFFAOYSA-N	No	1.4	262.121	0
86418	1-((6-Chloro-3-pyridinyl)methyl)-4,5-dihydro-N-nitro-imidazol-2-amine			C9H10ClN5O2	C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl	YWTYJOPNNQFBPC-UHFFFAOYSA-N	No	0.8	255.052	0
23429	NA			C37H47NO12	CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C	HJYYPODYNSCCOU-OSIZACAASA-N	No	4.9	697.31	0
9286	5-methylphenazin-5-ium			C13H11N2+	C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31	KBZALDXXIMXRBJ-UHFFFAOYSA-N	No	2.8	195.092	1
448042	y-27632			C14H21N3O	CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N	IYOZTVGMEWJPKR-VOMCLLRMSA-N	No	0.9	247.168	0
23353	2157-98-4			C7H14NO5P	CC(=CC(=O)NC)OP(=O)(OC)OC	KRTSDMXIXPKRQR-UHFFFAOYSA-N	No	-0.2	223.061	0
8183	1-DODECENE		HMDB0059874	C12H24	CCCCCCCCCCC=C	CRSBERNSMYQZNG-UHFFFAOYSA-N	No	6.8	168.188	0
90454	cinchonine			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-QAMTZSDWSA-N	No	2.7	294.173	0
60921	Saprisartan		HMDB0015437	C25H22BrF3N4O4S	CCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4NS(=O)(=O)C(F)(F)F)C(=O)N)C5CC5	DUEWVPTZCSAMNB-UHFFFAOYSA-N	No	5.2	610.05	0
54117	aztreonam			C13H17N5O8S2	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N	WZPBZJONDBGPKJ-FSPLSTOPSA-N	No	0.3	435.052	0
128853	Delphinidin	C05908		C15H11O7+	C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	JKHRCGUTYDNCLE-UHFFFAOYSA-O	No	NA	303.05	1
10339	Oxopropanedial			C3H2O3	C(=O)C(=O)C=O	ICQNCHSXWNQIHC-UHFFFAOYSA-N	No	-0.5	86	0
145760	17-epi-Ethynyl Estradiol			C20H24O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	BFPYWIDHMRZLRN-SWBPCFCJSA-N	No	3.7	296.178	0
476050	Ethambutol & Mefloquine			C27H40F6N4O3	CCC(CO)NCCNC(CC)CO.C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	BHKSNJXJSMHBRF-XBBCLKKTSA-N	Yes	NA	582.3	0
4278	10465-78-8			C6H12N4O2	CN(C)C(=O)N=NC(=O)N(C)C	VLSDXINSOMDCBK-UHFFFAOYSA-N	No	0.2	172.096	0
442439	Neohesperidin	C09806		C28H34O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O	ARGKVCXINMKCAZ-UZRWAPQLSA-N	No	-0.5	610.19	0
105011	All-trans-retinoyl B-glucuronide			C26H36O8	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)C	MTGFYEHKPMOVNE-LYVDORBWSA-N	No	4.4	476.241	0
177238	AGN 193109			C28H24O2	CC1=CC=C(C=C1)C2=CCC(C3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C	NCEQLLNVRRTCKJ-UHFFFAOYSA-N	No	7	392.178	0
124314	HMS3354H17			C21H22O4	CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)C	XDKYBPGIBVMHHB-UHFFFAOYSA-N	No	5.4	338.152	0
86742	1-Monolinolenoyl-rac-glycerol			C21H36O4	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)O	GGJRAQULURVTAJ-UHFFFAOYSA-N	No	5.1	352.261	0
440862	AC1L9A2M			C20H32O6	CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O	KJYIVXDPWBUJBQ-XLAORIBOSA-N	No	2.6	368.22	0
100754	3,5-Dihydroxystilbene			C14H12O2	C1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O	YCVPRTHEGLPYPB-UHFFFAOYSA-N	No	3.5	212.084	0
467991	AC1LAGD5			C37H50N6O7	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	ZPFNZGWXQXTLGI-FBUQYSLZSA-N	No	5.2	690.374	0
454202	KT5720			C32H31N3O5	CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O	ZHEHVZXPFVXKEY-RUAOOFDTSA-N	No	5.1	537.226	0
40486	Calcimycin	C11309		C29H37N3O6	CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC	HIYAVKIYRIFSCZ-CVXKHCKVSA-N	No	5.9	523.268	0
70702	(3s)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol			C15H26O	CC(=CCCC(=CCCC(C)(C=C)O)C)C	FQTLCLSUCSAZDY-OAHLLOKOSA-N	No	4.6	222.198	0
73245	trans-Crocetin			C20H24O4	CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O	PANKHBYNKQNAHN-UHFFFAOYSA-N	No	5.4	328.167	0
456400	Ethambutol & Sparfloxacin (CI 978)			C29H46F2N6O5	CCC(CO)NCCNC(CC)CO.CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F	CSAXBDLLSLOBRV-QLGWYKQKSA-N	Yes	NA	596.35	0
2390	134036-52-5			C17H14N2O3	C1=CC=C(C=C1)CNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	TUCIOBMMDDOEMM-UHFFFAOYSA-N	No	2.4	294.1	0
441785	NA			C35H44O16	CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	FTNJWQUOZFUQQJ-ARURJOCSSA-N	No	-0.6	720.263	0
337294	86456-22-6			C25H26N2O6S	CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)OC4=C(C=CC(=C4C3=O)NCCN(C)C)CO	SEVKFSGZVZFIMA-UHFFFAOYSA-N	No	4.1	482.151	0
37207	1-Chlorodibenzo-p-dioxin			C12H7ClO2	C1=CC=C2C(=C1)OC3=C(O2)C(=CC=C3)Cl	VGGGRWRBGXENKI-UHFFFAOYSA-N	No	5	218.013	0
10703	O-CYMENE		HMDB0037050	C10H14	CC1=CC=CC=C1C(C)C	WWRCMNKATXZARA-UHFFFAOYSA-N	No	3.4	134.11	0
19070	N-Hydroxyglycine			C2H5NO3	C(C(=O)O)NO	NPWGWQRXHVJJRD-UHFFFAOYSA-N	No	-3.3	91.027	0
123818	dodecylphosphocholine			C17H39NO4P+	CCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C	QBHFVMDLPTZDOI-UHFFFAOYSA-O	No	4.6	352.262	1
73354	103304-64-9			C26H56NO5PS	CCCCCCCCCCCCCCCCSCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC	BXWFBXZXSGLVPU-UHFFFAOYSA-N	No	7.6	525.362	0
70815	1135-40-6			C9H19NO3S	C1CCC(CC1)NCCCS(=O)(=O)O	PJWWRFATQTVXHA-UHFFFAOYSA-N	No	-1.4	221.109	0
7703	Anisole, p-propenyl-			C10H12O	CC=CC1=CC=C(C=C1)OC	RUVINXPYWBROJD-UHFFFAOYSA-N	No	3.3	148.089	0
462	palmitoyl carnitine			C23H46NO4+	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	XOMRRQXKHMYMOC-UHFFFAOYSA-O	No	7.1	400.343	1
451381	AZT-DHP (*Quaternary salt*)			C17H19N6O5+	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C3=C[N+](=CC=C3)C)N=[N+]=[N-]	SYNPPQUWZKSCKW-BFHYXJOUSA-O	No	1.3	387.142	1
448572	613665-26-2			C10H11Cl2NO2S	C1=CC(=C(C=C1Cl)Cl)OCC(=O)NCCS	ZKLFUOFLXGWIIY-UHFFFAOYSA-N	No	2.8	278.989	0
37250	2,2',3,4,4',5-HEXACHLOROBIPHENYL			C12H4Cl6	C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl	CKLLRBPBZLTGDJ-UHFFFAOYSA-N	No	7.4	359.841	0
454858	ent-Emtricitabine			C8H10FN3O3S	C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F	XQSPYNMVSIKCOC-RITPCOANSA-N	No	-0.6	247.043	0
10803	Pyrithiamine base	C21111		C14H19N4O+	CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO	PZWYDZMWPANLMB-UHFFFAOYSA-N	No	0.9	259.156	1
3654	UNII-39J262E49W			C16H16N4O	C1=CC(=CC=C1C=CC2=C(C=C(C=C2)C(=N)N)O)C(=N)N	TUESWZZJYCLFNL-UHFFFAOYSA-N	No	1.8	280.132	0
108022	S-Nitrosomercaptoethanol			C2H5NO2S	C(CSN=O)O	AVGNNQMFRRYDBY-UHFFFAOYSA-N	No	-0.5	107.004	0
92849	SCHEMBL2410627			C21H21N2O2+	CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC	VZUFSMBGWBLOCB-UHFFFAOYSA-N	No	5.2	333.16	1
42475	CTK1H0173			C20H32O5	CCCCCC(C=CC1C(C2CC(O2)O1)CC=CCCCC(=O)O)O	DSNBHJFQCNUKMA-ILRSOXBSSA-N	No	3.4	352.225	0
11202	2-BROMOPROPENE			C3H5Br	CC(=C)Br	PHMRPWPDDRGGGF-UHFFFAOYSA-N	No	1.9	119.957	0
473012	AC1LAQ7O			C28H37N3O5S	CCCC1=C(C=CC=C1O)C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O	PECWBSURELSITO-FIXSFTCYSA-N	No	4	527.245	0
122633	Diethylglyoxal bis(guanylhydrazone)			C8H18N8	CCC(=NN=C(N)N)C(=NN=C(N)N)CC	HXWLLFLQUZOBFF-UHFFFAOYSA-N	No	-1.3	226.165	0
104731	1-Oleoyl-2-acetyl-sn-glycerol (OAG)			C23H42O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)C	PWTCCMJTPHCGMS-QFIPXVFZSA-N	No	6.9	398.303	0
115100	ONO-RS 411		HMDB0015481	C27H23N5O4	C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)C(=O)C=C(O4)C5=NNN=N5	UAJUXJSXCLUTNU-UHFFFAOYSA-N	No	4.2	481.175	0
277298	Ethanesulfinate			C2H5O2S-	CCS(=O)[O-]	RQIFXTOWUNAUJC-UHFFFAOYSA-M	No	-0.8	93.001	-1
216297	2-Nonenal, 4-oxo-			C9H14O2	CCCCCC(=O)C=CC=O	SEPPVOUBHWNCAW-UHFFFAOYSA-N	No	1.6	154.099	0
69344	Dipropyl carbonate			C7H14O3	CCCOC(=O)OCCC	VUPKGFBOKBGHFZ-UHFFFAOYSA-N	No	2.3	146.094	0
7944	BIS(2-CHLORO-1-METHYLETHYL) ETHER	C19350		C6H12Cl2O	CC(CCl)OC(C)CCl	QCFYJCYNJLBDRT-UHFFFAOYSA-N	No	2.1	170.027	0
65626	45127-11-5	C19637		C4H10O6S4	C(CS(=O)(=O)O)SSCCS(=O)(=O)O	BYUKOOOZTSTOOH-UHFFFAOYSA-N	No	-1.3	281.936	0
135053	3-Benzyl-6-chloro-2-pyrone			C12H9ClO2	C1=CC=C(C=C1)CC2=CC=C(OC2=O)Cl	XHTCTUGLQUCSFJ-UHFFFAOYSA-N	No	3.5	220.029	0
5408	17-Hydroxyandrost-4-en-3-one			C19H28O2	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C	MUMGGOZAMZWBJJ-UHFFFAOYSA-N	No	3.3	288.209	0
14066	3-Acetyl-1-propanol			C5H10O2	CC(=O)CCCO	JSHPTIGHEWEXRW-UHFFFAOYSA-N	No	-0.4	102.068	0
88353	Jasmonic acid methyl ester			C13H20O3	CCC=CCC1C(CCC1=O)CC(=O)OC	GEWDNTWNSAZUDX-GHMZBOCLSA-N	No	1.9	224.141	0
133319	N-4-Methoxyphenylretinamide			C27H35NO2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)OC)C)C	DBQHWMPFMCOGIW-UHFFFAOYSA-N	No	7.6	405.267	0
66041	p-Divinylbenzene			C10H10	C=CC1=CC=C(C=C1)C=C	WEERVPDNCOGWJF-UHFFFAOYSA-N	No	3.5	130.078	0
15146	Methyl 3-hydroxybutyrate		HMDB0041603	C5H10O3	CC(CC(=O)OC)O	LDLDJEAVRNAEBW-UHFFFAOYSA-N	No	-0.2	118.063	0
447661	37778-99-7			C9H12O	CC(CO)C1=CC=CC=C1	RNDNSYIPLPAXAZ-MRVPVSSYSA-N	No	2.4	136.089	0
25700	4-Mercaptobutyric acid	C21736		C4H8O2S	C(CC(=O)O)CS	DTRIDVOOPAQEEL-UHFFFAOYSA-N	No	0.3	120.025	0
441827	Brassicasterin			C28H46O	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	OILXMJHPFNGGTO-ZRUUVFCLSA-N	No	8	398.355	0
185693	(13S)-13-hydroxyoctadeca-9,11-dienoic acid			C18H32O3	CCCCCC(C=CC=CCCCCCCCC(=O)O)O	HNICUWMFWZBIFP-KRWDZBQOSA-N	No	5.3	296.235	0
3140	114828-89-6			C8H2N4O6	C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])[N+](=O)[O-]	YEUPBRRGMWBCEB-UHFFFAOYSA-N	No	-0.7	249.997	0
492401	AZT & Progesterone			C31H43N5O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	IHILIWWENYGGJT-YVJVZGJCSA-N	Yes	NA	581.321	0
165151	ddTMP			C10H15N2O7P	CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)O	WVNRRNJFRREKAR-JGVFFNPUSA-N	No	-2.8	306.062	0
12024	3-METHYLTHIOPHENE		HMDB0033119	C5H6S	CC1=CSC=C1	QENGPZGAWFQWCZ-UHFFFAOYSA-N	No	2.3	98.019	0
5602	AC1L1KPQ			C24H28O2	CC(=CC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	FOIVPCKZDPCJJY-UHFFFAOYSA-N	No	7.5	348.209	0
443370	Quinoline-3-carboxamides	C11694		C21H14FN3O2	C1=CC(=CC=C1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N)F	ACBLGRAOCIXXAL-UHFFFAOYSA-N	No	1.2	359.107	0
146937	(S)-Glycerol 1,2-dioleate			C39H72O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC	AFSHUZFNMVJNKX-QNGWXLTQSA-N	No	14.3	620.538	0
136068	4H-1-Benzopyran			C9H8O	C1C=COC2=CC=CC=C21	JCIDEANDDNSHQC-UHFFFAOYSA-N	No	2.3	132.058	0
8216	docos-13-enoic acid			C22H42O2	CCCCCCCCC=CCCCCCCCCCCCC(=O)O	DPUOLQHDNGRHBS-UHFFFAOYSA-N	No	8.7	338.318	0
14258	Methyl cis-9-hexadecenoate			C17H32O2	CCCCCCC=CCCCCCCCC(=O)OC	IZFGRAGOVZCUFB-UHFFFAOYSA-N	No	6.5	268.24	0
439561	NA			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-ZTJQIGGLSA-N	No	3.7	461.335	0
5166	SB 239063			C20H21FN4O2	COC1=NC=CC(=N1)C2=C(N=CN2C3CCC(CC3)O)C4=CC=C(C=C4)F	ZQUSFAUAYSEREK-UHFFFAOYSA-N	No	2.6	368.165	0
229163	4-Methylnicotinic acid			C7H7NO2	CC1=C(C=NC=C1)C(=O)O	ZKUZSTXNVMIDCY-UHFFFAOYSA-N	No	0.7	137.048	0
5571	3-carboxy-1-methylpyridinium			C7H8NO2+	C[N+]1=CC=CC(=C1)C(=O)O	WWNNZCOKKKDOPX-UHFFFAOYSA-O	No	0.5	138.056	1
236184	Bromodeoxyuridine			C9H11BrN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O	WOVKYSAHUYNSMH-UHFFFAOYSA-N	No	-0.3	305.985	0
160517	4-[2-(3,5-dimethoxyphenyl)ethenyl]phenol			C16H16O3	COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC	VLEUZFDZJKSGMX-UHFFFAOYSA-N	No	3.8	256.11	0
123390	2,3-Dimethylbutane-2,3-diamine			C6H16N2	CC(C)(C(C)(C)N)N	CGCVLTOGUMLHNP-UHFFFAOYSA-N	No	-0.4	116.131	0
7779	3,7-dimethylocta-2,6-dienyl formate			C11H18O2	CC(=CCCC(=CCOC=O)C)C	FQMZVFJYMPNUCT-UHFFFAOYSA-N	No	3.5	182.131	0
375405	Caproyl ceramide			C24H47NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCC)O	NPRJSFWNFTXXQC-UHFFFAOYSA-N	No	7.5	397.356	0
92126	EINECS 208-676-0			C10H10O4	COC1=C(C=C(C=C1)C=CC(=O)O)O	QURCVMIEKCOAJU-UHFFFAOYSA-N	No	1.5	194.058	0
455642	Hydroxyurea & AZT			C11H17N7O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].C(=O)(N)NO	QDNRAIUFHLRNFB-HNPMAXIBSA-N	Yes	NA	343.124	0
446102	alpha-L-iduronic acid			C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-VCSGLWQLSA-N	No	-2.3	194.043	0
127151	Reboxetine	D08472		C19H23NO3	CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3	CBQGYUDMJHNJBX-RTBURBONSA-N	No	3	313.168	0
94429	Triphosgene			C3Cl6O3	C(=O)(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl	UCPYLLCMEDAXFR-UHFFFAOYSA-N	No	4.4	295.795	0
490	phosphonoacetaldehyde	C03167		C2H5O4P	C(C=O)P(=O)(O)O	YEMKIGUKNDOZEG-UHFFFAOYSA-N	No	-2.1	123.993	0
89221	1,2-Epoxyeicosane			C20H40O	CCCCCCCCCCCCCCCCCCC1CO1	BHZBVWCLMYQFQX-UHFFFAOYSA-N	No	9.5	296.308	0
1898	8-hydroxyicosa-5,9,11,14-tetraenoic acid			C20H32O3	CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O	NLUNAYAEIJYXRB-UHFFFAOYSA-N	No	5.2	320.235	0
448027	L-XYLITOL 5-PHOSPHATE			C5H13O8P	C(C(C(C(COP(=O)(O)O)O)O)O)O	VJDOAZKNBQCAGE-WISUUJSJSA-N	No	-4.1	232.035	0
482953	165315-23-1			C36H45N5O5S2	CC(C)C1=NC(=CS1)CC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	LCUVJTNVNMLLCZ-UDRKEFQJSA-N	No	6.1	691.286	0
136386	DL-Methyltartronic acid			C4H6O5	CC(C(=O)O)(C(=O)O)O	LNRVTEQEGXVMEF-UHFFFAOYSA-N	No	-1	134.022	0
253	Bioepiderm			C10H16N2O3S	C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2	YBJHBAHKTGYVGT-UHFFFAOYSA-N	No	0.3	244.088	0
193404	5204-87-5			C18H30O2	CCCCCC=CC=CC=CCCCCCCC(=O)O	DQGMPXYVZZCNDQ-UHFFFAOYSA-N	No	6.7	278.225	0
460197	161277-26-5			C43H53N5O6	CC(C)C(C(=O)NCC1=CC=CC=C1)NC(=O)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=CC=C4	LGMHHHCIIPHTFW-NREVGYPESA-N	No	6.2	735.4	0
456564	3-Dimethylamino-2-(4-chlorobenzoyl)propene			C12H14ClNO	CN(C)CC(=C)C(=O)C1=CC=C(C=C1)Cl	IZUVKOFTWPUPCG-UHFFFAOYSA-N	No	2.7	223.076	0
8528	CTK8G3085			C18H25NO5	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C	HKODIGSRFALUTA-XKLVTHTNSA-N	No	1.1	335.173	0
1324	3-hydroxypropane-1,2-diyl bisoctadec-9-enoate			C39H72O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC	AFSHUZFNMVJNKX-UHFFFAOYSA-N	No	14.3	620.538	0
93242	3-fluoro-l-alanine			C3H6FNO2	C(C(C(=O)O)N)F	UYTSRQMXRROFPU-REOHCLBHSA-N	No	-3	107.038	0
443948	midecamycin			C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	DMUAPQTXSSNEDD-LDWAKBATSA-N	No	2.6	813.451	0
12724	4-METHYL-1-PENTENE			C6H12	CC(C)CC=C	WSSSPWUEQFSQQG-UHFFFAOYSA-N	No	2.7	84.094	0
428913	N-(2-Aminoethyl)glycine			C4H10N2O2	C(CNCC(=O)O)N	PIINGYXNCHTJTF-UHFFFAOYSA-N	No	-3.8	118.074	0
2505	AC1L1DTW			C20H39NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O	BLTCBVOJNNKFKC-UHFFFAOYSA-N	No	5.5	341.293	0
23204	ALPHA-CARYOPHYLLENE			C15H24	CC1=CCC(C=CCC(=CCC1)C)(C)C	FAMPSKZZVDUYOS-UHFFFAOYSA-N	No	4.5	204.188	0
102029	11-Oxoandrosterone	C14671		C19H28O3	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O	IUNYGQONJQTULL-UFTZPVOZSA-N	No	2.4	304.204	0
69828	Cyclopropylamine	C14150		C3H7N	C1CC1N	HTJDQJBWANPRPF-UHFFFAOYSA-N	No	0.1	57.058	0
55756	AC1L1JPZ			C22H24N2O2	CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC(=N3)C=CC(=O)O	PWACSDKDOHSSQD-UHFFFAOYSA-N	No	1.6	348.184	0
452303	N-Methylcysteine			C4H9NO2S	CNC(CS)C(=O)O	DVOOXRTYGGLORL-VKHMYHEASA-N	No	-2.6	135.035	0
460691	LY-303366			C58H73N7O17	CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)O)O	JHVAMHSQVVQIOT-XBAWZMHRSA-N	No	2.3	1139.506	0
148137	Antineoplaston AS 2-1			C21H22N2Na2O6	C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)[O-].C1=CC=C(C=C1)CC(=O)[O-].[Na+].[Na+]	PFWDHRASWSUTIA-KAFJHEIMSA-L	Yes	NA	444.127	0
62977	C18H19N3O5S			C18H19N3O5S	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	WDLWHQDACQUCJR-PBFPGSCMSA-N	No	-1.4	389.105	0
5454	Navaron			C23H29N3O2S2	CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C	GFBKORZTTCHDGY-UHFFFAOYSA-N	No	3.8	443.17	0
62179	AC1L1WMP			C23H21ClN6O3	CN1CCN(CC1)C=C2C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5Cl	UTEFBSAVJNEPTR-UHFFFAOYSA-N	No	2.9	464.136	0
104919	NA			C26H33N3O7S	CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)O)C(=O)N(C1=O)CCCC	RDVIJNOIOXOKFE-UHFFFAOYSA-N	No	4	531.204	0
3482	glucuronamide			C6H11NO6	C1(C(C(OC(C1O)O)C(=O)N)O)O	VOIFKEWOFUNPBN-UHFFFAOYSA-N	No	-3	193.059	0
101153	Pinol		HMDB0038251	C10H16O	CC1=CCC2CC1OC2(C)C	SKBXVAOMEVOTGJ-UHFFFAOYSA-N	No	1.7	152.12	0
74406	Pentenedioic acid			C5H6O4	C(C=CC(=O)O)C(=O)O	XVOUMQNXTGKGMA-UHFFFAOYSA-N	No	-0.3	130.027	0
77763	2-Decyn-1-ol			C10H18O	CCCCCCCC#CCO	GFLHGTKUCYPXHB-UHFFFAOYSA-N	No	3.3	154.136	0
26199	1,2-DIPHENYL TETRACHLOROETHANE			C14H10Cl4	C1=CC=C(C=C1)C(C(C2=CC=CC=C2)(Cl)Cl)(Cl)Cl	OFTPEPKEBMRIQQ-UHFFFAOYSA-N	No	5.5	319.951	0
65150	N-((2S,3R,4S,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl)acetamide			C8H15NO6	CC(=O)NC(C=O)C(C(C(CO)O)O)O	MBLBDJOUHNCFQT-WCTZXXKLSA-N	No	-3.4	221.09	0
104956	SK-96365			C22H26N2O3	COC1=CC=C(C=C1)CCCOC(CN2C=CN=C2)C3=CC=C(C=C3)OC	HLMBXBGDBBCYII-UHFFFAOYSA-N	No	3.6	366.194	0
6434	9H-HEXADECAFLUORONONANOIC ACID			C9H2F16O2	C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	RARQGXBOCXOJPM-UHFFFAOYSA-N	No	5.3	445.98	0
8864	1,3-DIETHYLBENZENE			C10H14	CCC1=CC(=CC=C1)CC	AFZZYIJIWUTJFO-UHFFFAOYSA-N	No	3.9	134.11	0
152657	histidinal	C01929		C6H9N3O	C1=C(NC=N1)CC(C=O)N	VYOIELONWKIZJS-YFKPBYRVSA-N	No	-1	139.075	0
466216	AC1LAD62			C40H54N8O6S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=NC=CS3)O)O)NC(=O)N(C)CC4=NC=CS4	ZKAHZOFVRUTLSI-RVRHXWHASA-N	No	4.2	806.361	0
520	(2S,3R)-Sphinganine 1-phosphate			C18H40NO5P	CCCCCCCCCCCCCCCC(C(COP(=O)(O)O)N)O	YHEDRJPUIRMZMP-UHFFFAOYSA-N	No	2.4	381.264	0
156645	Benz(a)anthracene, 1,2-dimethyl-			C20H16	CC1=C(C2=C(C=C1)C=CC3=CC4=CC=CC=C4C=C32)C	YQRNVIBATHFHCC-UHFFFAOYSA-N	No	6.8	256.125	0
477001	5,6-difluoro-4-(pyridin-2-ylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one			C16H8F5N3O	C1=CC=NC(=C1)C#CC2(C3=C(C=CC(=C3F)F)NC(=O)N2)C(F)(F)F	NYHCSOVKRIJXDS-UHFFFAOYSA-N	No	2.7	353.059	0
73800	2-methylprop-2-ene-1-sulfonic acid			C4H8O3S	CC(=C)CS(=O)(=O)O	XEEYSDHEOQHCDA-UHFFFAOYSA-N	No	0.4	136.019	0
456558	Flucytosine & Cytosine			C8H9FN6O2	C1=C(NC(=O)N=C1)N.C1=NC(=O)NC(=C1F)N	VHVZLNDHVCPZSG-UHFFFAOYSA-N	Yes	NA	240.077	0
4458	624-15-7			C10H18O	CC(=CCCC(=CCO)C)C	GLZPCOQZEFWAFX-UHFFFAOYSA-N	No	2.9	154.136	0
150982	AC1L45F6			C19H28O3	CC12CCC(=O)C=C1CCC3C2CCC4(C3C(CC4O)O)C	KYGUQDTWUBBBSD-YIJWYKPTSA-N	No	2.3	304.204	0
7036	Aminodiphenylmethane			C13H13N	C1=CC=C(C=C1)C(C2=CC=CC=C2)N	MGHPNCMVUAKAIE-UHFFFAOYSA-N	No	2.4	183.105	0
439830	O-Butanoylcarnitine			C11H22NO4+	CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	QWYFHHGCZUCMBN-UHFFFAOYSA-O	No	0.6	232.155	1
493455	CHEMBL47226			C18H22N2O4	CC(=O)N1C2CCN(C2C(C1=O)(C)C)C(=O)OCC3=CC=CC=C3	WXBVNFXCMFPRAB-GJZGRUSLSA-N	No	1.8	330.158	0
5032	53214-57-6			C10H15NO	CC(C(C1=CC=CC=C1)O)NC	KWGRBVOPPLSCSI-UHFFFAOYSA-N	No	0.9	165.115	0
28107	josamycin			C42H69NO15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	XJSFLOJWULLJQS-XRUKWLHHSA-N	No	2.9	827.467	0
65531	1H-Indol-2-ol			C8H7NO	C1=CC=C2C(=C1)C=C(N2)O	JHFAEUICJHBVHB-UHFFFAOYSA-N	No	2.4	133.053	0
73298	SCHEMBL17580208			C17H24O9	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO	QJVXKWHHAMZTBY-GAGVYUBLSA-N	No	-1.3	372.142	0
31285	1-NONENE		HMDB0031270	C9H18	CCCCCCCC=C	JRZJOMJEPLMPRA-UHFFFAOYSA-N	No	5.2	126.141	0
250397	Chebulagic acid			C41H30O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	HGJXAVROWQLCTP-UHFFFAOYSA-N	No	0.4	954.097	0
192826	maltotriose			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-PXXRMHSHSA-N	No	-6.9	504.169	0
156047	AC1L4FGL			C40H60	CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C	BIWLELKAFXRPDE-UHFFFAOYSA-N	No	15.5	540.47	0
2105	2-Guanidinopentanedioic acid			C6H11N3O4	C(CC(=O)O)C(C(=O)O)N=C(N)N	RHVVRMJOHATSPD-UHFFFAOYSA-N	No	-1.7	189.075	0
466202	AC1LAD55			C42H56N6O8S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)CCC3=CC=CC=N3)O)O)NS(=O)(=O)CCC4=CC=CC=N4	KLRIZXBSDAYEGJ-SOYCAFSMSA-N	No	4.5	836.36	0
461976	AC1LA57I			C34H57N5O8	CCOC(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCCOC)O	SMVHNFHQIVWIBA-KRCBVYEFSA-N	No	5.3	663.421	0
56328	AC1L1KTU			C10H12FN5O2	C1C(OC(C1F)N2C=NC3=C2N=CN=C3N)CO	KBEMFSMODRNJHE-GZRQHRFASA-N	No	-0.2	253.098	0
14496	CYCLOBUTANONE			C4H6O	C1CC(=O)C1	SHQSVMDWKBRBGB-UHFFFAOYSA-N	No	0	70.042	0
11718	2,2-DICHLOROETHANOL			C2H4Cl2O	C(C(Cl)Cl)O	IDJOCJAIQSKSOP-UHFFFAOYSA-N	No	0.4	113.964	0
7857	GLYCOLONITRILE			C2H3NO	C(C#N)O	LTYRAPJYLUPLCI-UHFFFAOYSA-N	No	-0.7	57.021	0
9560	cis-Mevinphos			C7H13O6P	CC(=CC(=O)OC)OP(=O)(OC)OC	GEPDYQSQVLXLEU-UHFFFAOYSA-N	No	1.2	224.045	0
122287	(2E,6E)-Methyl 3,7,11-trimethyldodeca-2,6,10-trienoate			C16H26O2	CC(=CCCC(=CCCC(=CC(=O)OC)C)C)C	NWKXNIPBVLQYAB-UHFFFAOYSA-N	No	5.3	250.193	0
599	2-Hydroxy-4-oxopentanedioic acid	C01127	HMDB0002070	C5H6O6	C(C(C(=O)O)O)C(=O)C(=O)O	WXSKVKPSMAHCSG-UHFFFAOYSA-N	No	-1.4	162.016	0
151169	NA			C18H21FINO2	COC(=O)C1C2CCC(N2CC=CI)CC1C3=CC=C(C=C3)F	GTQLIPQFXVKRKJ-HZMVEIRTSA-N	No	3.9	429.06	0
26090	Dichromic acid			Cr2H2O7	O[Cr](=O)(=O)O[Cr](=O)(=O)O	CMMUKUYEPRGBFB-UHFFFAOYSA-L	No	NA	217.861	0
482941	165315-11-7			C37H48N6O6S	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CC=NO4)O	MLBUWZLCHHSQAG-XGKFQTDJSA-N	No	5.5	704.336	0
7014	(+)-Sparteine			C15H26N2	C1CCN2CC3CC(C2C1)CN4C3CCCC4	SLRCCWJSBJZJBV-TUVASFSCSA-N	No	2.5	234.21	0
3889	AC1L1GXQ			C20H20N6O9S	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O	JWCSIUVGFCSJCK-UHFFFAOYSA-N	No	-0.6	520.101	0
103765	SCHEMBL179816			C29H37N2O2+	CCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC	GKLGUKVTTNJEBK-UHFFFAOYSA-N	No	9.1	445.286	1
2604	142978-18-5			C16H16N2O2	C1CC2=CC(=CC3=C2N(C1)CCC3)C=C(C#N)C(=O)O	JXENNHTVELFRHV-UHFFFAOYSA-N	No	2.7	268.121	0
25023	CHEMBL21272			C16H17N	C1CN(CC2=CC=CC=C21)CC3=CC=CC=C3	PYVNEEKPCDOMIN-UHFFFAOYSA-N	No	3.3	223.136	0
152243	AC1L47YZ			C22H30O3	C=CCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	QUVGEKPNSCFQIR-UHFFFAOYSA-N	No	7.6	342.219	0
460209	161277-30-1			C43H52BrN5O6	CC(C)C(C(=O)NCC1=CC=CC=C1)NC(=O)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=C(C=C4)Br	HCYLBYFACDSHSV-NREVGYPESA-N	No	6.9	813.31	0
441240	139264-24-7			C16H21N3O2	CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3	ULSDMUVEXKOYBU-CYBMUJFWSA-N	No	2.2	287.163	0
149129	Oso2(xylyl)2			C16H18O2Os	CC1=[C-]C(=CC=C1)C.CC1=[C-]C(=CC=C1)C.O=[Os+2]=O	JJBROKUPPWXFSL-UHFFFAOYSA-N	Yes	NA	434.092	0
441774	Petunidin			C16H13O7+	COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O	AFOLOMGWVXKIQL-UHFFFAOYSA-O	No	NA	317.066	1
461964	AC1LA56I			C28H47N5O7	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)C(C(C)C)NC(=O)OC	WCZMIHAGTDDXBQ-ZJZGAYNASA-N	No	4.1	565.348	0
92640	2-Ethylhexyl 3-mercaptopropionate			C11H22O2S	CCCCC(CC)COC(=O)CCS	SUODCTNNAKSRHB-UHFFFAOYSA-N	No	3.5	218.134	0
175852	UNII-P9167Y5B6W			C15H10N2O2	C1=CC(=CC(=C1)N=C=O)CC2=CC(=CC=C2)N=C=O	MQHHVUSURHEZLQ-UHFFFAOYSA-N	No	5.4	250.074	0
466176	AC1LAD35			C42H64N6O10	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCCN3CCOCC3)O)O)NC(=O)OCCN4CCOCC4	FXIOWUZTGVXZQL-ROCCLERLSA-N	No	3.2	812.468	0
145684	hexadec-2-enal			C16H30O	CCCCCCCCCCCCCC=CC=O	KLJFYXOVGVXZKT-UHFFFAOYSA-N	No	6.9	238.23	0
92971	p-Styrylphenol			C14H12O	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)O	QVLMUEOXQBUPAH-UHFFFAOYSA-N	No	4.1	196.089	0
69466	2-ethylsuccinic acid			C6H10O4	CCC(CC(=O)O)C(=O)O	RVHOBHMAPRVOLO-UHFFFAOYSA-N	No	0.1	146.058	0
170896	50743-49-2			C12H10N4O2	CCC1=CC2=C(C=C1)OC=C(C2=O)C3=NNN=N3	UBEONZHRYRTJFN-UHFFFAOYSA-N	No	1.6	242.08	0
441073	quinine sulfate			C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	LOUPRKONTZGTKE-FOEVPDMQSA-N	No	2.9	324.184	0
399438	4-phenoxybut-2-yn-1-amine			C10H11NO	C1=CC=C(C=C1)OCC#CCN	DJBPAOVHVOQJJB-UHFFFAOYSA-N	No	1	161.084	0
101637	Aldosterone, monoacetate			C23H30O6	CC(=O)OCC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C=O	HCJKXXMOOMBBPY-IEJDVFFQSA-N	No	1.7	402.204	0
11001	EthylLinoleate			C20H36O2	CCCCCC=CCC=CCCCCCCCC(=O)OCC	FMMOOAYVCKXGMF-UHFFFAOYSA-N	No	7.3	308.272	0
5580	Benzenaminium, 4-amino-N,N,N-trimethyl-			C9H15N2+	C[N+](C)(C)C1=CC=C(C=C1)N	MSHIGWWCLPELSB-UHFFFAOYSA-N	No	1.2	151.124	1
5117	123594-64-9			C14H19NO3	CCCN1CCOC2C1COC3=C2C=C(C=C3)O	YOILXOMTHPUMRG-UHFFFAOYSA-N	No	2	249.136	0
395486	2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, phenyl ester			C15H12O4	C1=CC=C(C=C1)OC(=O)C=CC2=CC(=C(C=C2)O)O	LDBPIZIYTBIRPM-UHFFFAOYSA-N	No	3	256.074	0
108025	ACMC-20aplu			C6H5BrN2O2	C1=C(C(=O)NC(=O)N1)C=CBr	BLXGZIDBSXVMLU-UHFFFAOYSA-N	No	0.1	215.953	0
68952	Oxabolone cipionate	D01149		C26H38O4	CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C(C(=O)CCC35)O	KHKDIUPVDIEHAH-KXLSUQFWSA-N	No	5.7	414.277	0
91287	25131-98-0			C15H22O3	CCCCCCOC1=CC=C(C=C1)CCC(=O)O	XSLSHDVWFGILIQ-UHFFFAOYSA-N	No	4.2	250.157	0
471595	AC1LANGL			C39H48N6O5	CC1=NC(=CC=C1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	DIOVLNIYGDEBPJ-ZYADHFCISA-N	No	5	680.369	0
467972	CGP 75176			C35H51N9O7	CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NN(N=N3)C)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	BFKMYBHUMHOWJH-YVHASNINSA-N	No	4.9	709.391	0
445894	alpha-D-Ribofuranose			C5H10O5	C(C1C(C(C(O1)O)O)O)O	HMFHBZSHGGEWLO-AIHAYLRMSA-N	No	-2	150.053	0
426756	carboplatin			C6H12N2O4Pt	C1CC(C1)(C(=O)O)C(=O)O.[NH2-].[NH2-].[Pt+2]	VSRXQHXAPYXROS-UHFFFAOYSA-N	Yes	NA	371.044	0
71259	82547-58-8			C16H17N9O5S2	CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	XSPUSVIQHBDITA-QMTHXVAHSA-N	No	-0.9	479.079	0
151051	2-O-(9-Octadecenyl)glycerol			C21H42O3	CCCCCCCCC=CCCCCCCCCOC(CO)CO	NOKZRPRTHPWZDV-UHFFFAOYSA-N	No	6.7	342.313	0
8784	2-Propenoic acid, 3-phenyl-			C9H8O2	C1=CC=C(C=C1)C=CC(=O)O	WBYWAXJHAXSJNI-UHFFFAOYSA-N	No	2.1	148.052	0
169430	1-deoxy-d-glucosamine			C6H13NO4	C1C(C(C(C(O1)CO)O)O)N	MXRBVRXQDKNIBH-SLPGGIOYSA-N	No	-2.3	163.084	0
150772	34617-32-8			C38H56O5	CC1=C2C(=C(C(=C1C)OC(=O)C3=CC=CC=C3OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	ANTFEZADEMVYGA-DVEXYGBFSA-N	No	12.2	592.413	0
104881	3-Hydroxypregnan-20-one			C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-SRJHXTLLSA-N	No	4.9	318.256	0
165189	4165-34-8			C7H13NO2S	CCCC1NC(CS1)C(=O)O	QIJPWSGHURHDHJ-UHFFFAOYSA-N	No	-1	175.067	0
22323	537-21-3			C11H15Cl2N5	CC(C)N=C(N)N=C(N)NC1=CC(=C(C=C1)Cl)Cl	ISZNZKHCRKXXAU-UHFFFAOYSA-N	No	3	287.07	0
11924	2-Benzylbenzoic acid			C14H12O2	C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O	FESDHLLVLYZNFY-UHFFFAOYSA-N	No	2.3	212.084	0
6404	NEOPENTYL ALCOHOL			C5H12O	CC(C)(C)CO	KPSSIOMAKSHJJG-UHFFFAOYSA-N	No	1.3	88.089	0
69482	2,5-Cyclohexadien-1-one, 4-thioxo-			C6H4OS	C1=CC(=S)C=CC1=O	IHCMWJVAKYLRGL-UHFFFAOYSA-N	No	0.8	123.998	0
54804	AC1L1HR9			C16H26N2O5S	CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C	DHSUYTOATWAVLW-MNOVXSKESA-N	No	-1	358.156	0
13326	Sulfapyrazole	D05954		C16H16N4O2S	CC1=NN(C(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)C3=CC=CC=C3	MTERSQYMYBGZTP-UHFFFAOYSA-N	No	1.9	328.099	0
151398	4-Vinylbenzene-1,2-diol	C06224	HMDB0124942	C8H8O2	C=CC1=CC(=C(C=C1)O)O	FBTSUTGMWBDAAC-UHFFFAOYSA-N	No	2	136.052	0
6255	maltose	C01971		C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-QUYVBRFLSA-N	No	-4.7	342.116	0
5619	2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide			C19H26Cl2N2O	CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	VQLPLYSROCPWFF-UHFFFAOYSA-N	No	4.4	368.142	0
9998	1-FLUOROPROPANE			C3H7F	CCCF	JRHNUZCXXOTJCA-UHFFFAOYSA-N	No	1.5	62.053	0
459963	186953-56-0			C20H20N4O3	CON=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NOC)N)N	UKOQVLAXCBRRGH-UHFFFAOYSA-N	No	3.2	364.154	0
148127	LUMKNAVTFCDUIE-UHFFFAOYSA-N			C24H23ClO2	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCO)CCCl	LUMKNAVTFCDUIE-UHFFFAOYSA-N	No	6.5	378.139	0
55127	1,2,3,4,6-PENTACHLORODIBENZOFURAN			C12H3Cl5O	C1=CC2=C(C(=C1)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl	LIQJBAPSLUZUTB-UHFFFAOYSA-N	No	6.3	339.86	0
4782	dl-Mesatone			C9H13NO2	CNCC(C1=CC(=CC=C1)O)O	SONNWYBIRXJNDC-UHFFFAOYSA-N	No	-0.3	167.095	0
165505	CHEMBL77677			C5H9NO3S	C(CS)C(=O)NCC(=O)O	FSCGLKWYHHSLST-UHFFFAOYSA-N	No	0.5	163.03	0
1255	N-Norcodeine			C17H19NO3	COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(C=C5)O)C=C1	HKOIXWVRNLGFOR-UHFFFAOYSA-N	No	0.7	285.136	0
122004	6220-47-9			C5H7N3O	CNC1=CC=NC(=O)N1	PJKKQFAEFWCNAQ-UHFFFAOYSA-N	No	-1.6	125.059	0
471091	NSC660372			C23H37N5O5S	CCSCCCCCCCCCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]	WUGNHKRZXCEQRH-XUVXKRRUSA-N	No	5.4	495.252	0
34669	(AMINOMETHYLENE)BISPHOSPHONIC ACID			CH7NO6P2	C(N)(P(=O)(O)O)P(=O)(O)O	FRCICXIVPRNPLM-UHFFFAOYSA-N	No	-6.4	190.975	0
449293	Tropine			C8H15NO	CN1C2CCC1CC(C2)O	CYHOMWAPJJPNMW-DHBOJHSNSA-N	No	0.8	141.115	0
230406	2-ethylbut-2-enedioic acid			C6H8O4	CCC(=CC(=O)O)C(=O)O	SASYHUDIOGGZCN-UHFFFAOYSA-N	No	0.4	144.042	0
439980	15-hydroxy-prostanoic acid			C20H38O3	CCCCCC(CCC1CCCC1CCCCCCC(=O)O)O	ZVANDZWGLTVUGH-PAMZHZACSA-N	No	6.6	326.282	0
2761	Cinaperazine		HMDB0014708	C26H28N2	C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4	DERZBLKQOCDDDZ-UHFFFAOYSA-N	No	5.8	368.225	0
64997	E-EPU			C15H18N2O3S	CCC1=C(N(C(=O)NC1=O)COCC)SC2=CC=CC=C2	CJUYXNGOWAETEX-UHFFFAOYSA-N	No	2.6	306.104	0
14109	Hexylbenzene		HMDB0061815	C12H18	CCCCCCC1=CC=CC=C1	LTEQMZWBSYACLV-UHFFFAOYSA-N	No	5.5	162.141	0
101675	AC1L2RBE			C40H54O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C	QXNWZXMBUKUYMD-UHFFFAOYSA-N	No	12.5	550.417	0
477570	AC1L9X5K			C9H12N2O6S	C1C(N(C(=O)S1)C(=O)CCC(C(=O)O)N)C(=O)O	NTBOCVZFBYLHFB-WHFBIAKZSA-N	No	-3.4	276.042	0
94191	DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE			C44H89NO8P+	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	NRJAVPSFFCBXDT-HUESYALOSA-O	No	15.7	790.633	1
440832	Pelargonidin	C05904		C15H11O5+	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O	XVFMGWDSJLBXDZ-UHFFFAOYSA-O	No	NA	271.061	1
73461	"Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl],cyclic (3&reg;5)-disulfide"			C24H36N4O6S2	CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C	OHRURASPPZQGQM-QOJCHSLYSA-N	No	2.2	540.208	0
107685	AC1L32JY			C15H16N2O4	CN1C(=C(C2=C1C(=O)C=C(C2=O)N3CC3)CO)C=CCO	MXPOCMVWFLDDLZ-UHFFFAOYSA-N	No	-0.5	288.111	0
10051	SCHEMBL1533673			C24H32O6	CC12CCC(CC1CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O	JGDCRWYOMWSTFC-TXBIGYRLSA-N	No	1.7	416.22	0
482927	165314-94-3			C36H46N6O5S2	CCN(CC1=CSC(=N1)C(C)C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	RWOAUOVLRZPDRW-DXUTUMGHSA-N	No	5.5	706.297	0
461238	JM3109			C27H53N9	C1CNCCNCCCN(CCNC1)CC2=CC(=CN=C2)CN3CCCNCCNCCCNCC3	PKTIKIGPTFPMNI-UHFFFAOYSA-N	No	-1.1	503.442	0
89287	AC1L3HJJ			C16H24NO5+	C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC	HUJXHFRXWWGYQH-UHFFFAOYSA-O	No	1.8	310.165	1
11684	2,2-DIMETHYLBUTYRIC ACID			C6H12O2	CCC(C)(C)C(=O)O	VUAXHMVRKOTJKP-UHFFFAOYSA-N	No	1.5	116.084	0
9383	Azamethonium			C13H33N3+2	CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC	NHWGPUVJQFTOQX-UHFFFAOYSA-N	No	1.1	231.267	2
8854	AC1L1RTV			C8H16NO5P	CC(=CC(=O)N(C)C)OP(=O)(OC)OC	VEENJGZXVHKXNB-UHFFFAOYSA-N	No	0	237.077	0
122	4,6-dioxooct-2-enedioic acid			C8H8O6	C(C(=O)CC(=O)O)C(=O)C=CC(=O)O	GACSIVHAIFQKTC-UHFFFAOYSA-N	No	-0.7	200.032	0
213052	Alamifovir (MCC478)			C18H18F6N5O4PS	C1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	JJLWXCPEQYXFFT-UHFFFAOYSA-N	No	3.5	545.072	0
231309	3-hydroxy-3-phenylpropionamide			C9H11NO2	C1=CC=C(C=C1)C(CC(=O)N)O	RHWRQKAVZMHQSH-UHFFFAOYSA-N	No	-0.1	165.079	0
18276	Oprea1_600173			C8H5N5O6	C1(=C(NC(=O)NC1=O)O)N=C2C(=O)NC(=O)NC2=O	MUMMBXDKKJEASE-UHFFFAOYSA-N	No	-2	267.024	0
65147	AC1L22P7			C44H89NO8P+	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	NRJAVPSFFCBXDT-UHFFFAOYSA-O	No	15.7	790.633	1
166952	NA			C25H48NO4+	CCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	IPOLTUVFXFHAHI-UHFFFAOYSA-O	No	7.2	426.358	1
439653	Reticuline	C02105	HMDB0003601	C19H23NO4	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC	BHLYRWXGMIUIHG-HNNXBMFYSA-N	No	3	329.163	0
74126	1592-20-7			C9H9Cl	C=CC1=CC=C(C=C1)CCl	ZRZHXNCATOYMJH-UHFFFAOYSA-N	No	3.1	152.039	0
461208	AC1LA3T0			C35H41N5O6S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)OCC4=CC=CC=N4	CRROWNPCQUJQGS-MCEBTLFFSA-N	No	5.2	659.278	0
493462	CHEMBL295394			C29H36N4O5S	CC1CC1C(=O)N2C3CCN(C3C(C2=O)C)C(=O)C4CCCN4S(=O)(=O)C5=CC=CC6=C5C=CC=C6N(C)C	WPVXURMEZMZRIW-FQKYDFKKSA-N	No	3.2	552.241	0
38759	Ethyl 3,7,11-trimethyldodeca-2,4-dienoate			C17H30O2	CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C	FYQGBXGJFWXIPP-UHFFFAOYSA-N	No	6.2	266.225	0
445033	3-hydroxypregn-4-en-20-one			C21H32O2	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C	QWVWXRKHAXWWSV-OZIWPBGVSA-N	No	4	316.24	0
71340	AC1L2FZ8			C15H19N4O4S+	CC1C2C(C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)O)C(C)O	MRMBZHPJVKCOMA-YJFSRANCSA-O	No	0.8	351.113	1
72195	2-Fluoro-2',3'-dideoxyadenosine			C10H12FN5O2	C1CC(OC1CO)N2C=NC3=C2N=C(N=C3N)F	OGSWGOOQBBYAIG-NTSWFWBYSA-N	No	0.3	253.098	0
12344	5-METHYLHEXANOIC ACID		HMDB0031595	C7H14O2	CC(C)CCCC(=O)O	MHPUGCYGQWGLJL-UHFFFAOYSA-N	No	2.2	130.099	0
19499	2-Butenoic acid			C4H6O2	CC=CC(=O)O	LDHQCZJRKDOVOX-UHFFFAOYSA-N	No	0.7	86.037	0
237281	9h-purin-9-amine			C5H5N5	C1=C2C(=NC=N1)N(C=N2)N	MKNHPJOFZFFKTN-UHFFFAOYSA-N	No	-0.2	135.054	0
11968	2-Hydroxy Cinnamic Acid			C9H8O3	C1=CC=C(C(=C1)C=CC(=O)O)O	PMOWTIHVNWZYFI-UHFFFAOYSA-N	No	1.5	164.047	0
344530	1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one			C15H12O3	C1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)O)O	JUMSUVHHUVPSOY-UHFFFAOYSA-N	No	3.5	240.079	0
444810	(R)-chloroquine			C18H26ClN3	CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl	WHTVZRBIWZFKQO-CQSZACIVSA-N	No	4.6	319.182	0
422111	Diacetoxyscirpenol		HMDB0035104	C19H26O7	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	AUGQEEXBDZWUJY-UHFFFAOYSA-N	No	0.2	366.168	0
456422	AC1L9UVU			C57H94F2N6O15	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F	IMSKFYYNFXPUEU-AHGFYLMCSA-N	Yes	NA	1140.675	0
17459	CCRIS 53			C11H9NO3	C1=CC(=CC=C1C=CC=CC=O)[N+](=O)[O-]	BKLWQDSDJBFRDF-UHFFFAOYSA-N	No	2.3	203.058	0
362789	NSC627066			C6H13NO3S	C(CO)CSCC(C(=O)O)N	KINWYTAUPKOPCQ-UHFFFAOYSA-N	No	-3	179.062	0
461210	AC1LA3T6			C39H50N6O5S	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	HHYYXJPKARBJRW-OZFLXDGESA-N	No	5.9	714.356	0
3977	Spectrum_001666			C40H56	CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C	OAIJSZIZWZSQBC-UHFFFAOYSA-N	No	15.6	536.438	0
12448	Fuchsine Base			C20H19N3	CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N	YDCMWLQSPFTWCS-UHFFFAOYSA-N	No	3.7	301.158	0
488777	AC1LAIJD			C20H16N6	CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C#N	AVRQNXKPTRWLBE-UHFFFAOYSA-N	No	4.1	340.144	0
95636	Enallylpropymal			C11H16N2O3	CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	AXJXURWWUFZZKN-UHFFFAOYSA-N	No	1.8	224.116	0
10048	Bornyl chloride			C10H17Cl	CC1(C2CCC1(C(C2)Cl)C)C	XXZAOMJCZBZKPV-UHFFFAOYSA-N	No	4	172.102	0
69330	1-Chloro-4-ethylbenzene			C8H9Cl	CCC1=CC=C(C=C1)Cl	GPOFSFLJOIAMSA-UHFFFAOYSA-N	No	3.6	140.039	0
134517	SCHEMBL3502419			C32H41N5O7S	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)OS(=O)(=O)C	YISKYTHCBYJWRC-ODZCNFOXSA-N	No	2.5	639.273	0
150900	Andien-beta			C19H28O	CC12CCC3C(C1CC=C2)CC=C4C3(CCC(C4)O)C	QVHPTAJAHUONLV-DYKIIFRCSA-N	No	4.5	272.214	0
430245	(-)-Normorphine		HMDB0041959	C16H17NO3	C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O	ONBWJWYUHXVEJS-UHFFFAOYSA-N	No	0.3	271.121	0
8123	ethyl octadec-9-enoate			C20H38O2	CCCCCCCCC=CCCCCCCCC(=O)OCC	LVGKNOAMLMIIKO-UHFFFAOYSA-N	No	8	310.287	0
159580	1,4,7,10,13,16-Hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid			C16H24O14	C1COC(C(OCCOCCOC(C(OCCO1)C(=O)O)C(=O)O)C(=O)O)C(=O)O	FZERLKNAJSFDSQ-UHFFFAOYSA-N	No	-2.4	440.117	0
69356	Iodoacetonitrile			C2H2IN	C(C#N)I	VODKOOOHHCAWFR-UHFFFAOYSA-N	No	0.7	166.923	0
62368	3-Butylidenephthalide			C12H12O2	CCCC=C1C2=CC=CC=C2C(=O)O1	WMBOCUXXNSOQHM-UHFFFAOYSA-N	No	3.2	188.084	0
21171	Canadine l-form	C03329		C20H21NO4	COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC	VZTUIEROBZXUFA-INIZCTEOSA-N	No	3.1	339.147	0
316146	N-phenylacetohydrazide			C8H10N2O	CC(=O)N(C1=CC=CC=C1)N	UIMIQJVANYZMKL-UHFFFAOYSA-N	No	0.5	150.079	0
486429	4-[[4-[(2,6-dichlorophenyl)methyl]-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile			C17H12Cl2N6O	C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NO)NC3=CC=C(C=C3)C#N)Cl	JFMZQTVNYCWQGT-UHFFFAOYSA-N	No	4.6	386.045	0
492960	AC1LAPXA			C18H17F6N6O6PS	C1=CC(=CC=C1[N+](=O)[O-])SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	DDWPGCGBYCNLQN-UHFFFAOYSA-N	No	3.3	590.057	0
105009	Prolinedithiocarbamate			C5H9NS2	C1CC(NC1)C(=S)S	NOQMBGVHFWMDIE-BYPYZUCNSA-N	No	1	147.018	0
216344	KS-00000TTF			C27H42N2O5S	CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	FABUFPQFXZVHFB-DIZZFTFVSA-N	No	3.6	506.281	0
97075	4005-49-6			C12H9N5O	C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2NC=N3	QQJXZVKXNSFHRI-UHFFFAOYSA-N	No	1.3	239.081	0
224004	DROMOSTANOLONE PROPIONATE	D01534		C23H36O3	CCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CC(C(=O)C4)C)C)C	NOTIQUSPUUHHEH-UXOVVSIBSA-N	No	5.3	360.266	0
466226	AC1LAD6W			C42H57N9O6S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CSC(=N3)N)O)O)NC(=O)N(C)CC4=CC=CC=N4	PMLDFLLFDXVXNJ-QJILMUFQSA-N	No	3.8	815.415	0
72308	132774-46-0			C20H20N2O3S	CCC1=C(N(C(=O)NC1=O)COCC2=CC=CC=C2)SC3=CC=CC=C3	JWLMKMJLXHQYJN-UHFFFAOYSA-N	No	3.7	368.119	0
41331	4-ethoxy-4-oxobut-2-enoic acid			C6H8O4	CCOC(=O)C=CC(=O)O	XLYMOEINVGRTEX-UHFFFAOYSA-N	No	0.2	144.042	0
1172	28086-43-3			C9H13N2O9P	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O	DJJCXFVJDGTHFX-UHFFFAOYSA-N	No	-3.6	324.036	0
60865	Dibenz[b,e]oxepin-2-aceticacid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)-			C21H23NO3	CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O	JBIMVDZLSHOPLA-UHFFFAOYSA-N	No	1.5	337.168	0
492967	AC1LAPXV			C22H26F6N5O5PS	CCCCOC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	MXRJTTVXHFPXDB-UHFFFAOYSA-N	No	4.7	617.13	0
88981	UNII-U7D0E1VOAM			C11H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC	WEXRUCMBJFQVBZ-ZETCQYMHSA-N	No	2.1	226.132	0
16274	BUTHIAZIDE	D03189		C11H16ClN3O4S2	CC(C)CC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	HGBFRHCDYZJRAO-UHFFFAOYSA-N	No	1.1	353.027	0
24567	Aluminum nitrate nonahydrate			AlH18N3O18	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.O.O.O.[Al+3]	SWCIQHXIXUMHKA-UHFFFAOYSA-N	Yes	NA	375.04	0
451413	2',3'-Dideoxy-beta-L-uridine			C9H12N2O4	C1CC(OC1CO)N2C=CC(=O)NC2=O	BTOTXLJHDSNXMW-SVRRBLITSA-N	No	-0.9	212.08	0
30211	CTK8G2941			C20H29NO	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)N)C)C	NUXWXMZVAHSICO-UHFFFAOYSA-N	No	5.6	299.225	0
439508	L-Lyxopyranose	C01508		C5H10O5	C1C(C(C(C(O1)O)O)O)O	SRBFZHDQGSBBOR-AEQNFAKKSA-N	No	-2.5	150.053	0
41473	Dinitrosohomopiperazine			C5H10N4O2	C1CN(CCN(C1)N=O)N=O	FUCMFBXWLUGVIZ-UHFFFAOYSA-N	No	-0.5	158.08	0
441653	NA			C40H56O3	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C	VYIRVAXUEZSDNC-YXQOSMAKSA-N	No	10.6	584.423	0
150834	FT-0674387			C38H62O2	CCCCCCCCC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	FXKDHZXYYBPLHI-UHFFFAOYSA-N	No	13.7	550.475	0
9101	Bicyclo[2.1.0]pentane			C5H8	C1CC2C1C2	MHLPKAGDPWUOOT-UHFFFAOYSA-N	No	1.9	68.063	0
465714	AC1LAC66			C42H69N7O7S	CCC(C)C(C(=O)NCC1=CC=CC=N1)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)O)O	MTHTXHFXNFEWTQ-NTEBEAOXSA-N	No	4.9	815.498	0
206042	SU6668			C18H18N2O3	CC1=C(NC(=C1CCC(=O)O)C)C=C2C3=CC=CC=C3NC2=O	NHFDRBXTEDBWCZ-UHFFFAOYSA-N	No	2.2	310.132	0
132939	Oxazole yellow, >=98% (HPLC)			C24H29N3O+2	CN1C2=CC=CC=C2OC1=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C	DWBLAOWJYNNBQB-UHFFFAOYSA-N	No	4.6	375.231	2
107934	Trimethyl-(2-methylsulfonylsulfanylethyl)azanium bromide			C6H16NO2S2+	C[N+](C)(C)CCSS(=O)(=O)C	VRGHSYHERKHVHD-UHFFFAOYSA-N	No	0.1	198.062	1
168625	UNII-NR134FJ5E3			C8H8O3S	C=CC1=CC=CC=C1S(=O)(=O)O	VMSBGXAJJLPWKV-UHFFFAOYSA-N	No	1.4	184.019	0
8901	Hexadienal			C6H8O	CC=CC=CC=O	BATOPAZDIZEVQF-UHFFFAOYSA-N	No	1.2	96.058	0
409397	1-naphthaleneacetic acid, alpha-ethyl-			C14H14O2	CCC(C1=CC=CC2=CC=CC=C21)C(=O)O	QHYDAWFCHGDWNR-UHFFFAOYSA-N	No	3.6	214.099	0
4989	AC1L1JD6			C11H14N2S	CN1CCCN=C1C=CC2=CC=CS2	YSAUAVHXTIETRK-UHFFFAOYSA-N	No	1.6	206.088	0
2445	2H-Pyran-2-one, 6-(bromomethylene)tetrahydro-3-(1-naphthalenyl)-			C16H13BrO2	C1CC(=CBr)OC(=O)C1C2=CC=CC3=CC=CC=C32	BYUCSFWXCMTYOI-UHFFFAOYSA-N	No	4.2	316.01	0
471294	[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-methoxyacetate			C13H16N2O6	CC1=CN(C(=O)NC1=O)C2C=CC(O2)COC(=O)COC	ZWRLOBZSHFQECW-VHSXEESVSA-N	No	-0.4	296.101	0
462075	[[(2S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate			C8H14N3O12P3S	C1C(OC(S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N	YLEQMGZZMCJKCN-RQJHMYQMSA-N	No	-4.2	468.951	0
64928	Clofop			C15H13ClO4	CC(C(=O)O)OC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl	BSFAVVHPEZCASB-UHFFFAOYSA-N	No	3.8	292.05	0
471086	NSC660373			C24H39N5O5S	CCSCCCCCCCCCCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]	YDEOFGKYIAQXIF-PWRODBHTSA-N	No	5.9	509.267	0
64814	3-hydroxy-3-phenylpentanamide			C11H15NO2	CCC(CC(=O)N)(C1=CC=CC=C1)O	MOHYRCCDARWQRM-UHFFFAOYSA-N	No	0.6	193.11	0
477008	2(1H)-Quinazolinone, 5,6-difluoro-3,4-dihydro-4-(3-methyl-1-butynyl)-4-(trifluoromethyl)-, (4S)-			C14H11F5N2O	CC(C)C#CC1(C2=C(C=CC(=C2F)F)NC(=O)N1)C(F)(F)F	MDBZEMXWDCNPQW-ZDUSSCGKSA-N	No	3.2	318.079	0
443471	Levopimaradiene	C11879		C20H32	CC(C)C1=CCC2C(=C1)CCC3C2(CCCC3(C)C)C	ASPVQUYRFYUDSC-CMKODMSKSA-N	No	6.3	272.25	0
126704	noraristeromycin			C10H13N5O3	C1C(C(C(C1O)O)O)N2C=NC3=C2N=CN=C3N	VFKHECGAEJNAMV-HETMPLHPSA-N	No	-1.2	251.102	0
147439	1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione			C19H16O4	C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O	PREBVFJICNPEKM-UHFFFAOYSA-N	No	3.3	308.105	0
30605	Mepitiostane [INN:JAN]			C25H40O2S	CC12CCC3C(C1CCC2OC4(CCCC4)OC)CCC5C3(CC6C(C5)S6)C	IVDYZAAPOLNZKG-IVQWSGLRSA-N	No	6.6	404.275	0
75389	AC1L2ONO			C4H4O2	C(=CC=O)C=O	JGEMYUOFGVHXKV-UHFFFAOYSA-N	No	-0.6	84.021	0
471600	AC1LANH0			C39H48N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CN=C(C=C4)OC	WFGLXZXYUGSYIV-RRNXAADDSA-N	No	4.9	696.364	0
167559	Carbamothioic acid			CH3NOS	C(=O)(N)S	GNVMUORYQLCPJZ-UHFFFAOYSA-N	No	-0.3	76.994	0
101260	(2Z)-2-Fluorobut-2-enedioic acid, Z			C4H3FO4	C(=C(C(=O)O)F)C(=O)O	OISKHJXTRQPMQT-UHFFFAOYSA-N	No	-0.1	134.002	0
6759	83-88-5			C17H20N4O6	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O	AUNGANRZJHBGPY-MBNYWOFBSA-N	No	-1.5	376.138	0
478737	AC1L9Z97			C26H53O6PS	CCCCCCCCCCCCCCCCCCCCCCSCC(COP(=O)(C(=O)O)O)O	MNPVOZHESHSPPR-RUZDIDTESA-N	No	9.8	524.33	0
183088	anisodamine			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-LEOABGAYSA-N	No	0.9	305.163	0
95838	5,11-dihydroindolo[3,2-b]carbazole			C18H12N2	C1=CC=C2C(=C1)C3=CC4=C(C=C3N2)C5=CC=CC=C5N4	YCPBCVTUBBBNJJ-UHFFFAOYSA-N	No	5.2	256.1	0
122133	AC1L3U1M			C21H24N+	C[N+](C)(C)C1=CC=C(C=C1)C=CC=CC=CC2=CC=CC=C2	RHDOPAJODJADMB-UHFFFAOYSA-N	No	5.4	290.191	1
36934	1,2,7,8-TETRACHLORODIBENZO-P-DIOXIN			C12H4Cl4O2	C1=CC(=C(C2=C1OC3=CC(=C(C=C3O2)Cl)Cl)Cl)Cl	YDZCLBKUTXYYKS-UHFFFAOYSA-N	No	6	321.894	0
4285	IN1356			C20H41NO2	CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O	YRXOQXUDKDCXME-UHFFFAOYSA-N	No	6.3	327.314	0
122008	SCHEMBL1893194			C38H64O2	CCCCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	YNGACJMSLZMZOX-UHFFFAOYSA-N	No	14.7	552.491	0
115239	SC-58125	C11705		C17H12F4N2O2S	CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F	JHBIMJKLBUMNAU-UHFFFAOYSA-N	No	3.8	384.056	0
110548	perfluorooctanesulfinic acid			C8HF17O2S	C(C(C(C(C(F)(F)S(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	DFCYBFLXCKGZML-UHFFFAOYSA-N	No	5.3	483.943	0
225609	FLUDROCORTISONE ACETATE	"C08186;D00986"		C23H31FO6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	SYWHXTATXSMDSB-GSLJADNHSA-N	No	1.7	422.21	0
104857	4-Keto 13-cis-Retinoic Acid			C20H26O3	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	GGCUJPCCTQNTJF-UHFFFAOYSA-N	No	4.8	314.188	0
482936	165315-05-9			C37H46N6O5S2	CC(C)C1=NC(=CS1)CN(C2CC2)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OCC5=CN=CS5)O	UUEYXVABPDEFJP-KONZEVEYSA-N	No	5.6	718.297	0
140595	2,4-Hexanediol			C6H14O2	CCC(CC(C)O)O	TXGJTWACJNYNOJ-UHFFFAOYSA-N	No	0.6	118.099	0
119218	1H-Pyrazol-4-ol			C3H4N2O	C1=C(C=NN1)O	KAUABWYBFARJAF-UHFFFAOYSA-N	No	-0.8	84.032	0
248316	3-aminoflavone			C15H11NO2	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)N	ZMFXTDDPSAJSFY-UHFFFAOYSA-N	No	3.1	237.079	0
108075	Tryptoquivaline			C29H30N4O7	CC(C)C(C1=NC2=CC=CC=C2C(=O)N1C3CC4(C5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O)OC(=O)C	CYNVLFGDEQQUPE-LDWWEUSWSA-N	No	2.8	546.211	0
65529	11-beta-Hydroxyandrosterone			C19H30O3	CC12CCC(CC1CCC3C2C(CC4(C3CCC4=O)C)O)O	PIXFHVWJOVNKQK-SDGYKHPJSA-N	No	2.5	306.219	0
94134	2-amino-3-hydroxy-3-phenylpropanoic acid			C9H11NO3	C1=CC=C(C=C1)C(C(C(=O)O)N)O	VHVGNTVUSQUXPS-UHFFFAOYSA-N	No	-2.5	181.074	0
5888	17-Deoxyestradiol			C18H24O	CC12CCCC1C3CCC4=C(C3CC2)C=CC(=C4)O	HJKVPZJVBHWFCQ-BDXSIMOUSA-N	No	5.6	256.183	0
82001	4-Isopropoxyphenol			C9H12O2	CC(C)OC1=CC=C(C=C1)O	QEYQMWSESURNPP-UHFFFAOYSA-N	No	2.6	152.084	0
17375	2564-65-0			C20H16O2	C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C(=C32)CO)CO	QFWRHTYGECMMSX-UHFFFAOYSA-N	No	3.3	288.115	0
451748	TFAc-tyrosyl-AZT			C19H22N6O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C(CC3=CC=C(C=C3)O)N)N=[N+]=[N-]	LHYWOANRBUCIPU-CAOSSQGBSA-N	No	1.3	430.16	0
224389	3-Aminoadipic acid			C6H11NO4	C(CC(=O)O)C(CC(=O)O)N	XABCFXXGZPWJQP-UHFFFAOYSA-N	No	-3.6	161.069	0
60806	Versetamide	D06292		C20H37N5O10	COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)O)CC(=O)O)CC(=O)O	AXFGWXLCWCNPHP-UHFFFAOYSA-N	No	-9.3	507.254	0
146364	Betamethasone 17,21-dipropionate			C28H37FO7	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC	CIWBQSYVNNPZIQ-JCOVECCMSA-N	No	3.6	504.252	0
443158	(-)-Linalool	C11388		C10H18O	CC(=CCCC(C)(C=C)O)C	CDOSHBSSFJOMGT-JTQLQIEISA-N	No	2.7	154.136	0
185647	1,1,2-trifluoroethanol			C2H3F3O	C(C(O)(F)F)F	UWHSOAQTULYJLH-UHFFFAOYSA-N	No	0.7	100.014	0
224044	n-(9h-fluoren-9-yl)acetamide			C15H13NO	CC(=O)NC1C2=CC=CC=C2C3=CC=CC=C13	VQFOESRCDRTBKL-UHFFFAOYSA-N	No	2.8	223.1	0
11152	4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4Z)-			C17H24O3	CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC	OQWKEEOHDMUXEO-UHFFFAOYSA-N	No	3.7	276.173	0
10187	1,8,9-Trihydroxyanthracene			C14H10O3	C1=CC2=CC3=C(C(=CC=C3)O)C(=C2C(=C1)O)O	YUTJCNNFTOIOGT-UHFFFAOYSA-N	No	3.9	226.063	0
20230	AC1L2FTP			C6H16NO+	C[N+](C)(C)CCOC	DVSPHWCZXKPJEQ-UHFFFAOYSA-N	No	0.1	118.123	1
447912	T0901317	C15630		C17H12F9NO3S	C1=CC=C(C=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O	SGIWFELWJPNFDH-UHFFFAOYSA-N	No	4.9	481.039	0
98373	ACMC-1ADW2			C9H8O2	C1=CC=C(C(=C1)C=CC=O)O	BSDNZCQPDVTDET-UHFFFAOYSA-N	No	1.5	148.052	0
461971	AC1LA573			C32H44N6O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C#N)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	NGENEEIMKUIFLY-LJWNLINESA-N	No	3.9	624.327	0
449069	Huperzine A			C15H18N2O	CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3	ZRJBHWIHUMBLCN-ZUZCIYMTSA-N	No	0	242.142	0
454854	AZT & d4T			C20H25N7O8	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO	KNDIPFJEIYFCKX-QRFANXEHSA-N	Yes	NA	491.176	0
451713	[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[2-[1-hydroxy-12-(2-octadecylcyclopropyl)dodecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoate			C130H250O15	CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O	DJUMKUNMJWRLAX-UHFFFAOYSA-N	No	52.5	2052.883	0
68344	tetradec-9-enoic acid			C14H26O2	CCCCC=CCCCCCCCC(=O)O	YWWVWXASSLXJHU-UHFFFAOYSA-N	No	5.1	226.193	0
425	1-(2,4-Dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one			C15H12O4	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O	DXDRHHKMWQZJHT-UHFFFAOYSA-N	No	3.2	256.074	0
9190	Benzo[c]cinnoline			C12H8N2	C1=CC=C2C(=C1)C3=CC=CC=C3N=N2	SWJXWSAKHXBQSY-UHFFFAOYSA-N	No	2.4	180.069	0
8006	1-BROMO-3-CHLOROPROPANE			C3H6BrCl	C(CCl)CBr	MFESCIUQSIBMSM-UHFFFAOYSA-N	No	1.9	155.934	0
127530	DCIA			C22H23IN2O3	CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)NC(=O)CI)C	WIXAQXKQLNRFDF-UHFFFAOYSA-N	No	4.2	490.075	0
41011	Di-p-tolylguanidine			C15H17N3	CC1=CC=C(C=C1)NC(=NC2=CC=C(C=C2)C)N	FXQVBOJLSKRNLL-UHFFFAOYSA-N	No	3.1	239.142	0
27256	15407-81-5			C12H15N3O	C1CCC(=NNC(=O)C2=CC=NC=C2)CC1	NGFVJSNUQFGXDF-UHFFFAOYSA-N	No	1.3	217.122	0
181428	FK 960			C13H16FN3O2	CC(=O)N1CCN(CC1)NC(=O)C2=CC=C(C=C2)F	XTOKQKWTUYYVAO-UHFFFAOYSA-N	No	0.8	265.123	0
823	563-23-5			C8H21NO6P+	C[N+](C)(C)CCOP(=O)(O)OCC(CO)O	SUHOQUVVVLNYQR-UHFFFAOYSA-O	No	-2.3	258.111	1
9220	5-AZAINDOLE			C7H6N2	C1=CNC2=C1C=NC=C2	SRSKXJVMVSSSHB-UHFFFAOYSA-N	No	1	118.053	0
255337	2-cyanobutanoic acid			C5H7NO2	CCC(C#N)C(=O)O	XNINAOUGJUYOQX-UHFFFAOYSA-N	No	0.6	113.048	0
84706	BHATUINFZWUDIX-UHFFFAOYSA-N			C19H42NO3S+	CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O	BHATUINFZWUDIX-UHFFFAOYSA-O	No	6.2	364.289	1
181880	Percarbonic acid			CH2O4	C(=O)(O)OO	MMCOUVMKNAHQOY-UHFFFAOYSA-N	No	-0.3	77.995	0
12497	Phenyl propionate			C9H10O2	CCC(=O)OC1=CC=CC=C1	DYUMLJSJISTVPV-UHFFFAOYSA-N	No	2	150.068	0
3378	NCGC00018102-06			C26H26F2N2	C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	SMANXXCATUTDDT-UHFFFAOYSA-N	No	6	404.206	0
129806	(3R,5R)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid			C22H28FN3O6S	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C	BPRHUIZQVSMCRT-DLBZAZTESA-N	No	1.6	481.168	0
17215	Silane,trimethoxy-			C3H10O3Si	CO[SiH](OC)OC	YUYCVXFAYWRXLS-UHFFFAOYSA-N	No	NA	122.04	0
461978	AC1LA57O			C34H51N5O10	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=C(C(=C(C=C2)OC)OC)OC)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	MAQZVSKFLAUFLO-XEZODYMFSA-N	No	4.1	689.364	0
101541	Pregnanediol V			C21H36O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	YWYQTGBBEZQBGO-OQOYYRQQSA-N	No	5.2	320.272	0
425883	ZINC150338950			C44H32N4O12S4	C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CC=C(C=C7)S(=O)(=O)O)N5)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O	JFVQFDYHADOFFC-UHFFFAOYSA-N	No	5.8	936.09	0
13830	Triethoxisilane			C6H16O3Si	CCO[SiH](OCC)OCC	QQQSFSZALRVCSZ-UHFFFAOYSA-N	No	NA	164.087	0
492955	AC1LAPWV			C19H20F6N5O4PS	CC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	MLTGQORAGLMRLR-UHFFFAOYSA-N	No	3.8	559.088	0
440238	N(alpha)-gamma-L-Glutamylhistamine	C04138		C10H16N4O3	C1=C(NC=N1)CCNC(=O)CCC(C(=O)O)N	BGNAGOFSEBNIJN-QMMMGPOBSA-N	No	-3.6	240.122	0
467951	CHEMBL326941			C36H50N6O7S	CCOC(=O)NC(C(C)C)C(=O)NN(CC1=CC=C(C=C1)C2=CN=CS2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O	ZSNULXPDQVLDNK-UOPKXQBNSA-N	No	5.7	710.346	0
79490	3-Aminophthalic acid			C8H7NO4	C1=CC(=C(C(=C1)N)C(=O)O)C(=O)O	WGLQHUKCXBXUDV-UHFFFAOYSA-N	No	0.8	181.038	0
3416	AC1L1FVW			C18H22O8P2	CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)OP(=O)(O)O	NLORYLAYLIXTID-UHFFFAOYSA-N	No	2.5	428.079	0
68140	p-Mentha-1(7),8-diene			C10H16	CC(=C)C1CCC(=C)CC1	GOQRXDTWKVYHJH-UHFFFAOYSA-N	No	3.6	136.125	0
61799	(E)-4-methoxy-4-oxobut-2-enoic acid(98%)			C5H6O4	COC(=O)C=CC(=O)O	NKHAVTQWNUWKEO-UHFFFAOYSA-N	No	0.4	130.027	0
163906	113346-50-2			C21H29NO3	CC1=C(C(=CC=C1)C)OCC(C)NCCC2=CC(=C(C=C2)OC)OC	MXFHZPNMOBHODH-UHFFFAOYSA-N	No	4.5	343.215	0
160010	CTK8G4004			C27H40O2	CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C	ODADKLYLWWCHNB-HHHXNRCGSA-N	No	8.6	396.303	0
456566	1-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]prop-2-en-1-one			C15H19ClN2O	CN1CCN(CC1)CC(=C)C(=O)C2=CC=C(C=C2)Cl	KGSULEWVECBDOK-UHFFFAOYSA-N	No	2.5	278.119	0
260064	4,7-Benzimidazoledione			C7H4N2O2	C1=CC(=O)C2=C(C1=O)NC=N2	UVXXFOQQHBSTIC-UHFFFAOYSA-N	No	0.3	148.027	0
239921	NSC45718			C4H4N2O2S	C1=C(NC(=O)NC1=O)S	HCFLFBOWTIRGOA-UHFFFAOYSA-N	No	-0.8	143.999	0
141170	3-Hydroxy-1-methylpyridinium iodide			C6H8NO+	C[N+]1=CC=CC(=C1)O	FZVAZYLFYPULKX-UHFFFAOYSA-O	No	0.5	110.061	1
445318	Octyl alpha-D-glucopyranoside			C14H28O6	CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O	HEGSGKPQLMEBJL-RGDJUOJXSA-N	No	1.4	292.189	0
134045	UNII-JX0KHY13AT			C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	SGUAFYQXFOLMHL-FZKQIMNGSA-N	No	3.1	328.179	0
470546	(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[3-(cyclopentylamino)-1H-indazol-5-yl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one			C45H52N8O3	C1CCC(C1)NC2=NNC3=C2C=C(C=C3)CN4C(C(C(C(N(C4=O)CC5=CC6=C(C=C5)NN=C6NC7CCCC7)CC8=CC=CC=C8)O)O)CC9=CC=CC=C9	REBBGGGVPHXVPG-GLGKVNTQSA-N	No	7.7	752.416	0
471098	NSC665963			C26H35N5O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCC3=CC=CC=C3)N=[N+]=[N-]	SEGAEUVZMDMIMA-YTFSRNRJSA-N	No	6.1	497.264	0
459570	AC1LA0R1			C18H18N6	C1N(CN(CN1C2=CC=CC=N2)C3=CC=CC=N3)C4=CC=CC=N4	CFJAPPKEKYVCAC-UHFFFAOYSA-N	No	3.5	318.159	0
72881	thiophene-2-sulfonamide	C14764		C4H5NO2S2	C1=CSC(=C1)S(=O)(=O)N	KTFDYVNEGTXQCV-UHFFFAOYSA-N	No	-0.3	162.976	0
455596	AC1L9T65			C11H14N3O8PS	CC(=O)NC1=NC(=O)N(C=C1)C2CSC(O2)COC(=O)P(=O)(O)O	HSUPUTCTFNFQQU-BDAKNGLRSA-N	No	-1.7	379.024	0
10873	(Ethoxymethyl)benzene		HMDB0031312	C9H12O	CCOCC1=CC=CC=C1	AXPZDYVDTMMLNB-UHFFFAOYSA-N	No	2.3	136.089	0
25641	4-Heptyloxyphenol	C14236		C13H20O2	CCCCCCCOC1=CC=C(C=C1)O	HZBABTUFXQLADL-UHFFFAOYSA-N	No	4.6	208.146	0
482948	165315-18-4			C40H54N6O5S2	CC(C)C1=NC=C(S1)COC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)N(C)CC4=CSC(=N4)C(C)C)O	HEZYAFMCCVEPCE-RONNFESSSA-N	No	7.2	762.36	0
67149	N-(4-Hydroxyphenyl)glycine			C8H9NO3	C1=CC(=CC=C1NCC(=O)O)O	WRUZLCLJULHLEY-UHFFFAOYSA-N	No	0.3	167.058	0
122316	1875-50-9			C12H13N	C#CCNC1CCC2=CC=CC=C12	RUOKEQAAGRXIBM-UHFFFAOYSA-N	No	1.8	171.105	0
442343	LEVOMENOL	C09621		C15H26O	CC1=CCC(CC1)C(C)(CCC=C(C)C)O	RGZSQWQPBWRIAQ-CABCVRRESA-N	No	3.8	222.198	0
74351	1-Methyl-4-phenoxybenzene			C13H12O	CC1=CC=C(C=C1)OC2=CC=CC=C2	SSTNIXFHCIOCJI-UHFFFAOYSA-N	No	4.6	184.089	0
441664	AC1L9BFJ			C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-QOEXFKEZSA-N	No	11	568.428	0
160591	1,3-Dimethyl-2-piperidinone			C7H13NO	CC1CCCN(C1=O)C	RJLKIAGOYBARJG-UHFFFAOYSA-N	No	-0.4	127.1	0
261164	3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one			C15H12O6	C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)O)O)O)O)O	GSBNFGRTUCCBTK-UHFFFAOYSA-N	No	2.5	288.063	0
234817	Pinoresinol			C20H22O6	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O	HGXBRUKMWQGOIE-UHFFFAOYSA-N	No	2.3	358.142	0
193409	beta-Naphthamidine			C11H10N2	C1=CC=C2C=C(C=CC2=C1)C(=N)N	URXJHZXEUUFNKM-UHFFFAOYSA-N	No	2.7	170.084	0
482955	165315-25-3			C38H48N6O5S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(C)CC4=CSC(=N4)C5CCC5	VEQSNAHUMJGIOG-UYDQTSAYSA-N	No	6	732.313	0
11458	melibiose			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-ZZFZYMBESA-N	No	-4.7	342.116	0
193423	3-silylpropan-1-amine			C3H11NSi	C(CN)C[SiH3]	WWBITQUCWSFVNB-UHFFFAOYSA-N	No	NA	89.066	0
491090	Stavudine & Lamivudine & Ritonavir			C55H71N11O12S3	CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO.CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.C1C(OC(S1)CO)N2C=CC(=NC2=O)N	NMNMTUYZIMZBFS-XLRQLWAMSA-N	Yes	NA	1173.445	0
435718	leucylisoleucine		HMDB0028932	C12H24N2O3	CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)N	AZLASBBHHSLQDB-UHFFFAOYSA-N	No	-1.6	244.179	0
442403	Trichodermin	C09741		C17H24O4	CC1=CC2C(CC1)(C3(C(CC(C34CO4)O2)OC(=O)C)C)C	HNEGCRMUYSKRRR-NWHWRWDZSA-N	No	1.8	292.167	0
471593	AC1LANGF			C38H45N5O6	CC1=NC(=CC=C1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	MJFIGWASXPBTMJ-BBACVFHCSA-N	No	5.4	667.337	0
493464	CHEMBL47429			C32H42N4O5S	CC1C2C(CCN2C(=O)C3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C(=O)C6C(C6(C)C)(C)C	RFOUEMCBUWYYFG-HAZMWSEJSA-N	No	4.4	594.288	0
75644	Cyclopropylmethanol			C4H8O	C1CC1CO	GUDMZGLFZNLYEY-UHFFFAOYSA-N	No	0.3	72.058	0
130567	ZINC12503245			C16H23N5O	CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)CO	HXYYJPLPXWLAMQ-UHFFFAOYSA-N	No	1.7	301.19	0
69248	4-hydroxyproline			C5H9NO3	C1C(CNC1C(=O)O)O	PMMYEEVYMWASQN-BKLSDQPFSA-N	No	-3.3	131.058	0
265949	6-acetamido-2-aminohexanoic acid			C8H16N2O3	CC(=O)NCCCCC(C(=O)O)N	DTERQYGMUDWYAZ-UHFFFAOYSA-N	No	-2.8	188.116	0
450473	23351-51-1			C7H14O8	C(C(C(C(C(C(C(=O)O)O)O)O)O)O)O	KWMLJOLKUYYJFJ-AIECOIEWSA-N	No	-4	226.069	0
11768	Anthragallol	C10297		C14H8O5	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O	AHKDJQYHVWSRLT-UHFFFAOYSA-N	No	2.4	256.037	0
151164	(1S,2S,3S,4R)-3-(1-acetamido-2-ethyl-butyl)-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid			C15H28N4O4	CCC(CC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=O)C	XRQDFNLINLXZLB-GKWMMFDUSA-N	No	0	328.211	0
8439	DSSTox_CID_767			C10H10O2	CC=CC1=CC2=C(C=C1)OCO2	VHVOLFRBFDOUSH-UHFFFAOYSA-N	No	3.1	162.068	0
12500	Benzene, propenyl-			C9H10	CC=CC1=CC=CC=C1	QROGIFZRVHSFLM-UHFFFAOYSA-N	No	3.2	118.078	0
477572	AC1L9X5Q			C11H16N2O6S	CCOC(=O)C1CSC(=O)N1C(=O)CCC(C(=O)O)N	RWJODUNDCFBRHJ-BQBZGAKWSA-N	No	-2.8	304.073	0
2690	Cgs 15943			C13H8ClN5O	C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N	MSJODEOZODDVGW-UHFFFAOYSA-N	No	2.5	285.042	0
164385	135608-87-6			C16H17Cl2N3O8S	C1=C(C(=O)C(=C(C1=O)Cl)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Cl	SIMWAUGDLUXWDC-YUMQZZPRSA-N	No	-2.6	481.011	0
128795	85951-65-1			C23H28N4OS	CCN(CC)CCN1C2=C(C=C(C=C2)N=C=S)N=C1CC3=CC=C(C=C3)OCC	QIIKEXXYYPDZHL-UHFFFAOYSA-N	No	5.8	408.198	0
114795	CTK2H8167			C22H33NO2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NCCO)C)C	JOSHOGBFUULHNI-UHFFFAOYSA-N	No	5.4	343.251	0
5120	IBZM			C15H21IN2O3	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2O)I)OC	CANPFCFJURGKAX-UHFFFAOYSA-N	No	2.3	404.06	0
50625	Cefodizime,(S)			C20H20N6O7S4	CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O	XDZKBRJLTGRPSS-CXAGYDPISA-N	No	0.2	584.028	0
466195	Diol-based Protease inhibitor			C46H62N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CCC3=CC=CC=N3)O)O)NC(=O)N(C)CCC4=CC=CC=N4	ALUYKRIZHOPUSY-XIBMJRBUSA-N	No	5	822.479	0
471079	NSC661055			C23H37N5O6	CCCCCOCCCCCCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]	FQDHAXYOMJCYMT-XUVXKRRUSA-N	No	4.4	479.274	0
454217	Prostratin	C20197		C22H30O6	CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C	BOJKFRKNLSCGHY-HXGSDTCMSA-N	No	0.7	390.204	0
92202	3,4-dihydroxycinnamic acid methyl ester			C10H10O4	COC(=O)C=CC1=CC(=C(C=C1)O)O	OCNYGKNIVPVPPX-UHFFFAOYSA-N	No	1.5	194.058	0
17029	cis-9-Octadecenal			C18H34O	CCCCCCCCC=CCCCCCCCC=O	ZENZJGDPWWLORF-UHFFFAOYSA-N	No	7.2	266.261	0
178967	Spectrum_001794			C15H14N4O6S2	C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O	UNJFKXSSGBWRBZ-ZWNOBZJWSA-N	No	-0.3	410.035	0
74738	methyl octadec-11-enoate			C19H36O2	CCCCCCC=CCCCCCCCCCC(=O)OC	PVVODBCDJBGMJL-UHFFFAOYSA-N	No	7.6	296.272	0
1225	Skf-82958			C19H20ClNO2	C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl	HJWHHQIVUHOBQN-UHFFFAOYSA-N	No	3.9	329.118	0
9938	1,2-DIHYDRONAPHTHALENE			C10H10	C1CC2=CC=CC=C2C=C1	KEIFWROAQVVDBN-UHFFFAOYSA-N	No	3.2	130.078	0
163263	Sclareol	C09183		C20H36O2	CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C	XVULBTBTFGYVRC-HHUCQEJWSA-N	No	4.9	308.272	0
172285	SCHEMBL8941081			C15H22N4O2S2	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC=C)C	WNCAVNGLACHSRZ-UHFFFAOYSA-N	No	0.9	354.118	0
5228	skf-86002			C16H12FN3S	C1CSC2=NC(=C(N21)C3=CC=NC=C3)C4=CC=C(C=C4)F	YOELZIQOLWZLQC-UHFFFAOYSA-N	No	2.9	297.074	0
12057	BENZENESULFINIC ACID			C6H6O2S	C1=CC=C(C=C1)S(=O)O	JEHKKBHWRAXMCH-UHFFFAOYSA-N	No	0.6	142.009	0
15437	Propanal, 2-methyl-2-(methylsulfinyl)-, O-[(methylamino)carbonyl]			C7H14N2O3S	CC(C)(C=NOC(=O)NC)S(=O)C	BXPMAGSOWXBZHS-UHFFFAOYSA-N	No	-0.2	206.073	0
70534	1011-92-3			C10H7NO2	C1=CC=C(C=C1)C=C(C#N)C(=O)O	CDUQMGQIHYISOP-UHFFFAOYSA-N	No	2.2	173.048	0
455337	DAH & AZT			C14H21N7O8	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].C(C(C(=O)O)N)C(=O)NO	LUWYFCFHBFYEIR-NMJIXUCTSA-N	Yes	NA	415.145	0
176407	139180-30-6			C16H15N7O2	C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N	PWTBZOIUWZOPFT-UHFFFAOYSA-N	No	2.2	337.129	0
41987	NSC305352			C16H17BrN2	CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2	OYPPVKRFBIWMSX-UHFFFAOYSA-N	No	3.9	316.058	0
146770	93623-15-5			C5H8Cl2O4	C(C(COC(=O)C(Cl)Cl)O)O	CVGDIEOKTJTGQW-UHFFFAOYSA-N	No	0.2	201.98	0
129109	120294-09-9			C18H23N3O6	CC(C(=O)N1C(CN(C1=O)C)C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O	VFAVNRVDTAPBNR-UHFFFAOYSA-N	No	-1.4	377.159	0
26955	beta-Jonone			C13H20O	CC1=C(C(CCC1)(C)C)C=CC(=O)C	PSQYTAPXSHCGMF-UHFFFAOYSA-N	No	2.9	192.151	0
497303	"3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid; methyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate"			C33H40N2O8	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O.CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC	LKRXSVLFDHJDLD-CHAHGSPUSA-N	Yes	NA	592.278	0
460230	161186-50-1			C45H55N7O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(=O)NC(C(C)C)C(=O)NCC2=CC=CC=C2)NCC3=CC=CC=C3)O)NC(=O)CCC4=NC5=CC=CC=C5N4	BLVVJSRDNWIWLI-NSVHCVEYSA-N	No	5.8	773.426	0
13245	3-(4-methoxyphenyl)acrylic acid			C10H10O3	COC1=CC=C(C=C1)C=CC(=O)O	AFDXODALSZRGIH-UHFFFAOYSA-N	No	1.8	178.063	0
439703	ACMC-20ajpw			C11H14O4	COC1=CC(=CC(=C1O)OC)C=CCO	LZFOPEXOUVTGJS-UHFFFAOYSA-N	No	1.3	210.089	0
135337	AC1L368H			C19H28O5S	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C	CZWCKYRVOZZJNM-INNQQZFDSA-N	No	2.8	368.166	0
467977	CHEMBL325271			C38H57N9O7	CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NN(N=N3)C(C)(C)C)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	RXWRDDXNHGYOJF-VZNYXHRGSA-N	No	5.8	751.438	0
6915	2-ETHYLBUTYRIC ACID		HMDB0031221	C6H12O2	CCC(CC)C(=O)O	OXQGTIUCKGYOAA-UHFFFAOYSA-N	No	1.7	116.084	0
10262	2,3-dimethylbut-2-enedioic acid			C6H8O4	CC(=C(C)C(=O)O)C(=O)O	CGBYBGVMDAPUIH-UHFFFAOYSA-N	No	0.3	144.042	0
126895	98299-38-8			C12H24NO4+	CC(C)(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C	YICAQFPUDACYGQ-UHFFFAOYSA-O	No	1.1	246.171	1
308	3-phenyl-2-propene-1-ol		HMDB0029697	C9H10O	C1=CC=C(C=C1)C=CCO	OOCCDEMITAIZTP-UHFFFAOYSA-N	No	1.9	134.073	0
490588	CHEMBL446658			C19H22N2O4	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C4CC4	MMMNLJNOOSIRBL-VBNZEHGJSA-N	No	1.9	342.158	0
96024	4-Chloro-2-methylphenyl acetate			C9H9ClO2	CC1=C(C=CC(=C1)Cl)OC(=O)C	LDHGGZYSEHRTGK-UHFFFAOYSA-N	No	2.3	184.029	0
96391	26978-64-3			C4H10O4S	C(CCS(=O)(=O)O)CO	YEGPVWSPNYPPIK-UHFFFAOYSA-N	No	-0.9	154.03	0
473021	AC1LAQ8F			C29H31N3O5S	CC1=C(C=CC=C1O)C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NCC4=CC=CC=C4)O	PXPQXPHZRUMEEM-GNKBHMEESA-N	No	3.5	533.198	0
21274	5-methyl-2-nitro-1H-imidazole			C4H5N3O2	CC1=CN=C(N1)[N+](=O)[O-]	LIONKSIUQQYOMX-UHFFFAOYSA-N	No	0.6	127.038	0
9893	METHYL TRIFLUOROACETATE			C3H3F3O2	COC(=O)C(F)(F)F	VMVNZNXAVJHNDJ-UHFFFAOYSA-N	No	0.6	128.009	0
11770	Pentafluorobenzoic acid			C7HF5O2	C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)O	YZERDTREOUSUHF-UHFFFAOYSA-N	No	2	211.99	0
90263	2,5,8,11-Tetraoxatridecan-13-ol		HMDB0062236	C9H20O5	COCCOCCOCCOCCO	ZNYRFEPBTVGZDN-UHFFFAOYSA-N	No	-1	208.131	0
452194	LysAZT			C16H25N7O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C(CCCCN)N)N=[N+]=[N-]	QXRBUCZLBYMSHO-WUHRBBMRSA-N	No	-0.1	395.192	0
444080	N-Methyl-L-valine		HMDB0061716	C6H13NO2	CC(C)C(C(=O)O)NC	AKCRVYNORCOYQT-YFKPBYRVSA-N	No	-1.5	131.095	0
97587	3-Aminopropylphosphonic acid			C3H10NO3P	C(CN)CP(=O)(O)O	GSZQTIFGANBTNF-UHFFFAOYSA-N	No	-4.5	139.04	0
71350	CTK8E7509			C23H28N2O3S	CCC(CC)(CC(=O)NC1=CC=CC(=C1)C=CC2=NC(=CS2)C3CCC3)C(=O)O	BZMKNPGKXJAIDV-UHFFFAOYSA-N	No	4.6	412.182	0
12058	1-ACETYLPIPERIDINE			C7H13NO	CC(=O)N1CCCCC1	KDISMIMTGUMORD-UHFFFAOYSA-N	No	0.6	127.1	0
4865	4354-76-1			C22H22O8	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O	YJGVMLPVUAXIQN-UHFFFAOYSA-N	No	2	414.131	0
89853	22818-40-2	C03493		C8H9NO3	C1=CC(=CC=C1C(C(=O)O)N)O	LJCWONGJFPCTTL-SSDOTTSWSA-N	No	-2.1	167.058	0
53037	2,3,3',5,5',6-HEXACHLOROBIPHENYL			C12H4Cl6	C1=C(C=C(C=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl	ZEATXTCWXKQPHO-UHFFFAOYSA-N	No	7.4	359.841	0
390601	NCI60_031814			C16H17N3OS	CSC1=NC=C2C(OC3=CC=CC=C3C2=N1)N4CCCC4	IYNDHZSWMRYLHG-UHFFFAOYSA-N	No	2.9	299.109	0
65051	ddTTP			C10H17N2O13P3	CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	URGJWIFLBWJRMF-JGVFFNPUSA-N	No	-5	465.994	0
455605	AC1L9T6W			C16H26N3O8PS	CCOP(=O)(C(=O)OCCCNC1=NC(=O)N(C=C1)C2CSC(O2)CO)OCC	SMOUMMNTXAQWGL-KGLIPLIRSA-N	No	0	451.118	0
455197	Hydroxyurea & ddC			C10H17N5O5	C1CC(OC1CO)N2C=CC(=NC2=O)N.C(=O)(N)NO	MNYMSOVMNMXUCY-QDOHZIMISA-N	Yes	NA	287.123	0
122250	beta-D-Glucose 1-phosphate	C00663		C6H13O9P	C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O	HXXFSFRBOHSIMQ-DVKNGEFBSA-N	No	-3.8	260.03	0
20138	Butenal			C4H6O	CC=CC=O	MLUCVPSAIODCQM-UHFFFAOYSA-N	No	0.5	70.042	0
32204	2-(4-hydroxyphenyl)guanidine			C7H9N3O	C1=CC(=CC=C1N=C(N)N)O	RLHPGMQZQAPQMB-UHFFFAOYSA-N	No	0	151.075	0
79985	3-Ethyloctane			C10H22	CCCCCC(CC)CC	OEYGTUAKNZFCDJ-UHFFFAOYSA-N	No	5.3	142.172	0
233706	Erythritol anhydride			C4H6O2	C1C(O1)C2CO2	ZFIVKAOQEXOYFY-ZXZARUISSA-N	No	-0.5	86.037	0
441080	CHEBI:28462	D00199	HMDB0015495	C20H26N2O2	CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C	CJDRUOGAGYHKKD-HEFSZTOGSA-N	No	1.8	326.199	0
158932	2-Propenoic acid, 3-[3-methoxy-4-(sulfooxy)phenyl]-, (2E)-			C10H10O7S	COC1=C(C=CC(=C1)C=CC(=O)O)OS(=O)(=O)O	PZPATWACAAOHTJ-UHFFFAOYSA-N	No	0.9	274.015	0
452454	Bis((Cbz-Val-Phe-psi(CHOH))			C44H54N4O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4	TZRRVSCDIPHXHN-UNHORJANSA-N	No	6.9	766.394	0
66883	Ethyl (E)-3-(3,4-dihydroxyphenyl)acrylate			C11H12O4	CCOC(=O)C=CC1=CC(=C(C=C1)O)O	WDKYDMULARNCIS-UHFFFAOYSA-N	No	2.6	208.074	0
489521	AC1LAJQP			C24H38N5O7PS2	CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OCC1CCC(O1)N2C=NC3=C2N=CN=C3N	LXYNKMTUKHOPPK-SJORKVTESA-N	No	3.4	603.195	0
461984	CHEMBL324572			C33H55N5O7	CCOC(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCC)O	WEFMCBSODKDJFB-DZUOILHNSA-N	No	5.8	633.41	0
230232	l-Arctigenin			C21H24O6	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC	NQWVSMVXKMHKTF-UHFFFAOYSA-N	No	3.6	372.157	0
24693	NSC21061			C21H24O3	CC1=CC=C(C=C1)O.CC1=CC(=CC=C1)O.CC1=CC=CC=C1O	QTWJRLJHJPIABL-UHFFFAOYSA-N	Yes	NA	324.173	0
92422	ALUMINUM, TRIS(LACTATO)-			C9H15AlO9	CC(C(=O)[O-])O.CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Al+3]	VXYADVIJALMOEQ-UHFFFAOYSA-K	Yes	NA	294.053	0
224	9-(5-O-phosphonopentofuranosyl)-9H-purin-6-amine			C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	UDMBCSSLTHHNCD-UHFFFAOYSA-N	No	-3.5	347.063	0
279762	5-phenylpenta-2,4-dienenitrile			C11H9N	C1=CC=C(C=C1)C=CC=CC#N	JDCCCHBBXRQRGU-UHFFFAOYSA-N	No	2.7	155.073	0
482929	165314-97-6			C34H41N5O6S2	CC(C)C1=NC(=CS1)COC(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	NUBZZRKMTMEDBQ-LCKUPXPRSA-N	No	5.5	679.25	0
184819	(R)-Propafenone			C21H27NO3	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	JWHAUXFOSRPERK-GOSISDBHSA-N	No	3.3	341.199	0
79982	3-Chloropropionamide			C3H6ClNO	C(CCl)C(=O)N	JQDXZJYAUSVHDH-UHFFFAOYSA-N	No	-0.3	107.014	0
495615	NSC662426			C24H39FN2O5	CCCCCCCCCCCCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)F	KVHGOPRFLRMFDT-PWRODBHTSA-N	No	6.5	454.284	0
5163	SB 206553	C11740		C17H16N4O	CN1C=CC2=CC3=C(CCN3C(=O)NC4=CN=CC=C4)C=C21	QJQORSLQNXDVGE-UHFFFAOYSA-N	No	1.7	292.132	0
64392	PNU 37883 hydrochloride			C21H36ClN3O	C1CCC(CC1)N=C(NC23CC4CC(C2)CC(C4)C3)N5CCOCC5.Cl	FZALCKUJYZCDOX-UHFFFAOYSA-N	Yes	NA	381.255	0
451759	ddC & AZT			C19H26N8O7	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].C1CC(OC1CO)N2C=CC(=NC2=O)N	KRSJZDGEGDOLBS-UHFFFAOYSA-N	Yes	NA	478.192	0
184773	N-Chlorophenylalanine			C9H10ClNO2	C1=CC=C(C=C1)CC(C(=O)O)NCl	XCKUCSJNPYTMAE-QMMMGPOBSA-N	No	-0.6	199.04	0
188973	2,3,4-Trihydroxybenzylhydrazine			C7H10N2O3	C1=CC(=C(C(=C1CNN)O)O)O	BARUGVIPWPSKOJ-UHFFFAOYSA-N	No	0	170.069	0
160886	Inositol 2-phosphate	C06155		C6H13O9P	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O	INAPMGSXUVUWAF-UYSNGIAKSA-N	No	-4.8	260.03	0
12044	ISOPROPYL ISOBUTYRATE		HMDB0038227	C7H14O2	CC(C)C(=O)OC(C)C	WVRPFQGZHKZCEB-UHFFFAOYSA-N	No	2	130.099	0
479	pantotheine		HMDB0003426	C11H22N2O4S	CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O	ZNXZGRMVNNHPCA-UHFFFAOYSA-N	No	-1	278.13	0
461998	AC1LA59C			C43H56N8O9	CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO.CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(=O)NC(C)(C)C	XQINZQKCAUHMBU-YMNILEOASA-N	Yes	NA	828.417	0
471090	NSC659923			C22H35N5O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCOC)N=[N+]=[N-]	ZCNZDMGGRMSPFC-IPMKNSEASA-N	No	4.2	465.259	0
115178	SCHEMBL13857660			C6H13NO2	CC1(CCC(N1O)O)C	UKTBEVAFFRVJKY-UHFFFAOYSA-N	No	0.4	131.095	0
440511	Galalpha1-3Galbeta1-4GlcNAcbeta	C04847		C20H35NO16	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O	NNISLDGFPWIBDF-LQHNAXJESA-N	No	-6.3	545.196	0
456380	Clarithromycin & 14-OH Clarithromycin			C76H138N2O27	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CCC1(C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O)O	KEZCSGKVXHYVTB-YZOJRIACSA-N	Yes	NA	1510.949	0
9163	BENZO(B)CHRYSENE	C19339		C22H14	C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC5=CC=CC=C5C=C43	YYGRIGYJXSQDQB-UHFFFAOYSA-N	No	6.5	278.11	0
92290	3,4-Dichlorophenylhydroxylamine			C6H5Cl2NO	C1=CC(=C(C=C1NO)Cl)Cl	AKSIQQBEDAZPLD-UHFFFAOYSA-N	No	2.9	176.975	0
122116	UK 79300			C29H41NO7	COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3	ZTWZVMIYIIVABD-UHFFFAOYSA-N	No	4	515.288	0
7438	CARVEOL		HMDB0036083	C10H16O	CC1=CCC(CC1O)C(=C)C	BAVONGHXFVOKBV-UHFFFAOYSA-N	No	2.1	152.12	0
394178	NSC697445			C25H26Br2O8	COC1=C(C=C(C=C1Br)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC	UMQKWZFOHPXVRL-UHFFFAOYSA-N	No	5.9	613.997	0
91637	2-Methylhippuric acid		HMDB0011723	C10H11NO3	CC1=CC=CC=C1C(=O)NCC(=O)O	YOEBAVRJHRCKRE-UHFFFAOYSA-N	No	0.7	193.074	0
12395	1-Hexadecene			C16H32	CCCCCCCCCCCCCCC=C	GQEZCXVZFLOKMC-UHFFFAOYSA-N	No	8.9	224.25	0
18684	1,1,1-trimethylhydrazinium			C3H11N2+	C[N+](C)(C)N	ZSXLAJUILPSSLE-UHFFFAOYSA-N	No	-0.5	75.092	1
493457	benzyl (3aS,6S,6aR)-4-methoxysulfinyl-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate			C16H20N2O5S	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)S(=O)OC	GSZFMRYDUUNPPF-NAXICQCCSA-N	No	1.5	352.109	0
404353	CIL-102			C19H14N2O2	CC(=O)C1=CC=C(C=C1)NC2=C3C=COC3=NC4=CC=CC=C42	VJDPGTFIMDGXDQ-UHFFFAOYSA-N	No	3.9	302.106	0
35754	AC1L1UD1			C10H20NO4PS	CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C	BZNDWPRGXNILMS-UHFFFAOYSA-N	No	2.8	281.085	0
98072	3-(Benzyloxy)propane-1,2-diol			C10H14O3	C1=CC=C(C=C1)COCC(CO)O	LWCIBYRXSHRIAP-UHFFFAOYSA-N	No	0.3	182.094	0
786	AC1L1A0T			C5H12O8P2	CC(=CCOP(=O)(O)OP(=O)(O)O)CO	MDSIZRKJVDMQOQ-UHFFFAOYSA-N	No	-2.4	262.001	0
277296	4-methylbenzenesulfinate			C7H7O2S-	CC1=CC=C(C=C1)S(=O)[O-]	FXJVNINSOKCNJP-UHFFFAOYSA-M	No	0.9	155.017	-1
399	buta-1,3-diene-1,2,4-tricarboxylic acid			C7H6O6	C(=CC(=O)O)C(=CC(=O)O)C(=O)O	KJOVGYUGXHIVAY-UHFFFAOYSA-N	No	-0.5	186.016	0
83511	Phloxine O			C20H4Br4Cl4O5	C1=C2C(=C(C(=C1Br)O)Br)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)Br)O)Br	ZYIBVBKZZZDFOY-UHFFFAOYSA-N	No	8.7	785.548	0
10993	Hex-3-en-1-ol			C6H12O	CCC=CCCO	UFLHIIWVXFIJGU-UHFFFAOYSA-N	No	1.3	100.089	0
12523	Phytane			C20H42	CCC(C)CCCC(C)CCCC(C)CCCC(C)C	GGYKPYDKXLHNTI-UHFFFAOYSA-N	No	9.9	282.329	0
4216	ML-7			C15H17IN2O2S	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I	GEHJIACZUFWBTK-UHFFFAOYSA-N	No	2.7	416.006	0
92771	490-23-3			C28H42O2	CC1=CC(=C(C2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O	FGYKUFVNYVMTAM-MUUNZHRXSA-N	No	8.9	410.318	0
8135	VYXHVRARDIDEHS-UHFFFAOYSA-N			C8H12	C1CC=CCCC=C1	VYXHVRARDIDEHS-UHFFFAOYSA-N	No	3.2	108.094	0
459967	PD-161148			C20H24FN3O4	CCC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	QNBJTZBMBAOFDX-UHFFFAOYSA-N	No	-0.2	389.175	0
482937	165315-06-0			C39H50N6O5S2	CC(C)C1=NC(=CS1)CN(C2CC2)C(=O)NC(C(C)C)C(=O)NC(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OCC5=CN=CS5)O	KPGJRBXAFLIEOS-HNJBERQJSA-N	No	6.6	746.328	0
848	2,4-dihydroxy-3,3-dimethylbutanoic acid			C6H12O4	CC(C)(CO)C(C(=O)O)O	OTOIIPJYVQJATP-UHFFFAOYSA-N	No	-0.3	148.074	0
443751	N-Oleoyldopamine (OLDA)			C26H43NO3	CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O	QQBPLXNESPTPNU-UHFFFAOYSA-N	No	8.3	417.324	0
8379	DITRIDECYL PHTHALATE			C34H58O4	CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCC	YCZJVRCZIPDYHH-UHFFFAOYSA-N	No	14.5	530.434	0
477011	(4R)-5,6-difluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one			C14H11F5N2O	CC(C)C#CC1(C2=C(C=CC(=C2F)F)NC(=O)N1)C(F)(F)F	MDBZEMXWDCNPQW-CYBMUJFWSA-N	No	3.2	318.079	0
461966	CHEMBL326347			C29H49N5O7	CC(C)CCN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)C(C(C)C)NC(=O)OC	GHHGVZYSDDFVCE-QORCZRPOSA-N	No	4.4	579.363	0
3130	CHEBI:75125			C29H50N2O3	CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O	OFBANDBMHLEMFA-UHFFFAOYSA-N	No	7.4	474.382	0
75675	1-octylpyridinium			C13H22N+	CCCCCCCC[N+]1=CC=CC=C1	XDEQOBPALZZTCA-UHFFFAOYSA-N	No	4.3	192.175	1
93051	Farnesenic acid			C15H24O2	CC(=CCCC(=CCCC(=CC(=O)O)C)C)C	WJHFZYAELPOJIV-UHFFFAOYSA-N	No	5	236.178	0
456107	NSC680413			C35H57N8O10P	CCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2CC(C(O2)CO)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-]	MVKANEBAOURNSV-WBHIJQGLSA-N	No	5.9	780.394	0
165127	Benzyl hydrodisulfide			C7H8S2	C1=CC=C(C=C1)CSS	NSBVMRLTDBAOBT-UHFFFAOYSA-N	No	2.4	156.007	0
196844	Brl 39924A			C34H63I2N3O2	CC(CCC(=O)NCCC[N+]1(CC[N+](CC1)(C)C)C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C.[I-].[I-]	APFOLQPXZRHTLE-YGSHSALASA-M	Yes	NA	799.301	0
12595	.alpha.-Hydroequiline			C18H22O2	CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2O	NLLMJANWPUQQTA-UHFFFAOYSA-N	No	3.2	270.162	0
40840	Formamide, N-[(1Z)-2-(4-methoxyphenyl)ethenyl]-			C10H11NO2	COC1=CC=C(C=C1)C=CNC=O	SZCZSKMCTGEJKI-UHFFFAOYSA-N	No	1.9	177.079	0
466225	AC1LAD6T			C42H56N8O6S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=NC=CS3)O)O)NC(=O)N(C)CC4=CC=CC=N4	CCZHSSCYAPRJKD-HRGDUUQSSA-N	No	4.1	800.404	0
482956	2-Desisopropyl-2-ethyl Ritonavir			C36H46N6O5S2	CCC1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	OYEPOHCIXAAUDI-UDRKEFQJSA-N	No	5.7	706.297	0
340063	N-(p-Coumaroyl) Serotonin			C19H18N2O3	C1=CC(=CC=C1C=CC(=O)NCCC2=CNC3=C2C=C(C=C3)O)O	WLZPAFGVOWCVMG-UHFFFAOYSA-N	No	2.2	322.132	0
448696	Glycolaldehyde phosphate	C21614		C2H5O5P	C(C=O)OP(=O)(O)O	LSAQVYAXNBXMMR-UHFFFAOYSA-N	No	-2	139.987	0
180709	96574-03-7			C30H48O2	CC(=CCCC(C=O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C	BDXXTCGLJBYHHM-MSEDFXBCSA-N	No	7.4	440.365	0
492969	AC1LAPY1			C19H17F9N5O5PS	C1=CC(=CC=C1OC(F)(F)F)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	JLLKIKNZRSGQFW-UHFFFAOYSA-N	No	4.6	629.054	0
1385	UC84			C16H18ClNO4S	CC1=C(SCCO1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C	FMQGUMRNTBJHEA-UHFFFAOYSA-N	No	3.4	355.065	0
31247	Vinyl butyrate			C6H10O2	CCCC(=O)OC=C	MEGHWIAOTJPCHQ-UHFFFAOYSA-N	No	1.4	114.068	0
88250	(s)-2-amino-3-methoxypropanoic acid			C4H9NO3	COCC(C(=O)O)N	KNTFCRCCPLEUQZ-VKHMYHEASA-N	No	-3.5	119.058	0
24808	Chromium chloride (CrCl3)			Cl3Cr	Cl[Cr](Cl)Cl	QSWDMMVNRMROPK-UHFFFAOYSA-K	No	NA	156.847	0
3429	L-Fucitol		HMDB0041500	C6H14O5	CC(C(C(C(CO)O)O)O)O	SKCKOFZKJLZSFA-UHFFFAOYSA-N	No	-2	166.084	0
477003	6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one			C14H10ClF3N2O	C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F	JJWJSIAJLBEMEN-UHFFFAOYSA-N	No	3.4	314.043	0
89322	20375-37-5			C17H17NO3	C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O	RXGUTQNKCXHALN-UHFFFAOYSA-N	No	2.7	283.121	0
162603	D-Glucopyranose, pentakis(3,4,5-trihydroxybenzoate)			C41H32O26	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O	QJYNZEYHSMRWBK-PPPHSYQWSA-N	No	3.6	940.118	0
350035	Urea, N-1-piperidinyl-			C6H13N3O	C1CCN(CC1)NC(=O)N	SKJJGBRWKOFYAD-UHFFFAOYSA-N	No	0	143.106	0
249885	6-hydroxynicotine			C10H14N2O	CN1CCCC1C2=CNC(=O)C=C2	ATRCOGLZUCICIV-UHFFFAOYSA-N	No	0.1	178.111	0
473010	AC1LAQ7I			C26H34N4O4S	CC1=C(C=CC=C1N)C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O	MRPIZEMTZWVAIQ-FKBYEOEOSA-N	No	2.7	498.23	0
92938	2638-94-0			C12H16N4O4	CC(CCC(=O)O)(C#N)N=NC(C)(CCC(=O)O)C#N	VFXXTYGQYWRHJP-UHFFFAOYSA-N	No	0.3	280.117	0
104817	8059-24-3			C8H10NO5P-2	CC1=C(C(=NC=C1COP(=O)([O-])[O-])C)O	RBCOYOYDYNXAFA-UHFFFAOYSA-L	No	-0.9	231.03	-2
74864	2-phenylethenesulfonic acid			C8H8O3S	C1=CC=C(C=C1)C=CS(=O)(=O)O	AGBXYHCHUYARJY-UHFFFAOYSA-N	No	1.1	184.019	0
258555	3-Methyl-2-phenyl-1H-indole			C15H13N	CC1=C(NC2=CC=CC=C12)C3=CC=CC=C3	KYAXCYQVBBQQHB-UHFFFAOYSA-N	No	4.1	207.105	0
182176	(S)-ALBUTEROL			C13H21NO3	CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O	NDAUXUAQIAJITI-GFCCVEGCSA-N	No	0.3	239.152	0
36647	2,2',4,4',6,6'-HEXACHLOROBIPHENYL	C14202		C12H4Cl6	C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl	ICOAEPDGFWLUTI-UHFFFAOYSA-N	No	7.3	359.841	0
87959	NA			C24H30O11	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4	KVRQGMOSZKPBNS-WEXCICBUSA-N	No	-0.6	494.179	0
82643	4-hydroxy-3-nitrophenyl acetate			C8H7NO5	CC(=O)OC1=CC(=C(C=C1)O)[N+](=O)[O-]	YKNOPKRLJYDXNF-UHFFFAOYSA-N	No	1.8	197.032	0
107483	(20S)-17,20,21-Trihydroxypregn-4-en-3-one			C21H32O4	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(CO)O)O)C	XNFSGLNHLVHCFT-MQWPULPWSA-N	No	2	348.23	0
73766	Fluoroacetaldehyde	C15488		C2H3FO	C(C=O)F	YYDWYJJLVYDJLV-UHFFFAOYSA-N	No	0.1	62.017	0
6867	7-Dimethylamino-4-methylcoumarin			C12H13NO2	CC1=CC(=O)OC2=C1C=CC(=C2)N(C)C	GZEYLLPOQRZUDF-UHFFFAOYSA-N	No	2.4	203.095	0
461985	BDBM206			C38H51N7O7	CC(C)C(C(=O)NN(CC1CCCCC1)CC(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)NC(=O)OC	VUMKXPNJDITTGF-SUGCFTRWSA-N	No	4.5	717.385	0
125773	CHEMBL274367			C14H19N3O5	CC(C(=O)NCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	DLZKEQQWXODGGZ-KWQFWETISA-N	No	-3.6	309.132	0
104868	PHORBOL-12-RETINOATE-13-ACETATE			C42H56O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C=C(C)C=CC=C(C)C=CC5=C(CCCC5(C)C)C	GTNCUWBKHZZECN-UMYMUMQUSA-N	No	6.4	688.398	0
11142	BETA-PHELLANDRENE	C19818	HMDB0036081	C10H16	CC(C)C1CCC(=C)C=C1	LFJQCDVYDGGFCH-UHFFFAOYSA-N	No	3.4	136.125	0
1974	2-(3-(4-Pentylphenyl)acrylamido)benzoic acid			C21H23NO3	CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O	GAMRBCZMOOMBSQ-UHFFFAOYSA-N	No	6.4	337.168	0
71572	4-Fluorobenzamide			C7H6FNO	C1=CC(=CC=C1C(=O)N)F	VNDHYTGVCGVETQ-UHFFFAOYSA-N	No	0.9	139.043	0
126315	AC1L2Q42			C19H24O3	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)O)C	KABCFARPAMSXCC-UHFFFAOYSA-N	No	5.4	300.173	0
469644	CHEMBL73240			C35H36N8O3	C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC4=C(C=C3)NN=C4N)CC5=CC6=C(C=C5)NN=C6N)CC7=CC=CC=C7)O)O	SNDNVFWPJDWEQH-ZRTHHSRSSA-N	No	3.9	616.291	0
409061	ZINC100288506			C30H32N4O4	CC1=CC2=CC3=C(C=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)CCC(=O)O)N4)CCC(=O)O)C)C	KRFBMYAPJPBBSU-UHFFFAOYSA-N	No	3.9	512.242	0
8837	Bis(2-butoxyethyl) adipate			C18H34O6	CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC	IHTSDBYPAZEUOP-UHFFFAOYSA-N	No	2.8	346.236	0
477573	AC1L9X5T			C6H8N2O4S	C1C(NC(=O)S1)C(=O)NCC(=O)O	BQOAMGPCVRIAAP-VKHMYHEASA-N	No	-0.8	204.02	0
72487	01/04/4813			C9H11N3O	CC(=NNC(=O)C1=CC=NC=C1)C	LRCPYBHPYVZWBL-UHFFFAOYSA-N	No	0.3	177.09	0
168934	Formyl phosphate	C02405		CH3O5P	C(=O)OP(=O)(O)O	TVISEJUYYBUVNV-UHFFFAOYSA-N	No	-1.5	125.972	0
462263	Peptide 7172			C80H127N6O16P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC3=CC=CC=C32)C(=O)N4CCC(CC4)C(=O)OC(CC(C)C)C(=O)NC(C(C)C)C(=O)N)OC(=O)CCCCCCCCCCCCCCC	OYVFOBHYQBAHFL-VNUODVNLSA-N	No	17.8	1458.905	0
61268	(Z)-Methyl docos-13-enoate			C23H44O2	CCCCCCCCC=CCCCCCCCCCCCC(=O)OC	ZYNDJIBBPLNPOW-UHFFFAOYSA-N	No	9.8	352.334	0
15609	METHYL HEPTADECANOATE			C18H36O2	CCCCCCCCCCCCCCCCC(=O)OC	HUEBIMLTDXKIPR-UHFFFAOYSA-N	No	8.5	284.272	0
158729	NA			C20H28O10	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=CC3=CC=CC=C3)O)O)O)O)O)O	RINHYCZCUGCZAJ-RVABXHMNSA-N	No	-2	428.168	0
7338	CHEBI:18224			C10H12O2	CC=CC1=CC(=C(C=C1)O)OC	BJIOGJUNALELMI-UHFFFAOYSA-N	No	2.6	164.084	0
15389	Butyl dihydrogen phosphate			C4H11O4P	CCCCOP(=O)(O)O	BNMJSBUIDQYHIN-UHFFFAOYSA-N	No	-0.3	154.039	0
122647	34213-86-0			C12H17NO6	C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O	MIAKOEWBCMPCQR-GCHJQGSQSA-N	No	-1	271.106	0
154365	CTK2G4814			C14H16O3	CC(=CCC1=C(C=CC(=C1)C=CC(=O)O)O)C	HZKNHDLUFBYIQN-UHFFFAOYSA-N	No	3.4	232.11	0
466188	AC1LAD45			C44H58N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)O)NC(=O)N(C)CC4=CC=CC=N4	QPVWMQXBTCSLCB-CBWSFEMASA-N	No	4	794.448	0
495634	NSC664208			C24H39FN2O5S	CCSCCCCCCCCCCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)F	BQKOJIYDAQCUNU-PWRODBHTSA-N	No	5.6	486.256	0
21496	1,5-diphenylpentan-3-one			C17H18O	C1=CC=C(C=C1)CCC(=O)CCC2=CC=CC=C2	JENANTGGBLOTIB-UHFFFAOYSA-N	No	3.7	238.136	0
214614	4-oxo-4h-chromene-2-carboxamide			C10H7NO3	C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)N	MAKIKFDCXZZVDX-UHFFFAOYSA-N	No	1	189.043	0
16197	2012-74-0			C11H13ClO2	CC(C)C(C1=CC=C(C=C1)Cl)C(=O)O	VTJMSIIXXKNIDJ-UHFFFAOYSA-N	No	3.4	212.06	0
199014	975-18-8			C19H20N2O3	CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=C(C=C3)O)O	GFMGHHYHOFNBHB-UHFFFAOYSA-N	No	4.6	324.147	0
191381	55666-89-2			C9H18NO2+	CC(=O)OC1CCC[N+](C1)(C)C	BGCBKTVIXRMRQY-UHFFFAOYSA-N	No	0.7	172.134	1
467948	CHEMBL116165			C36H50N6O7S	CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CN=CS3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	QUDILHMWVMUYMR-BPYIEZMESA-N	No	5.7	710.346	0
123702	octanoylcarnitine			C15H30NO4+	CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	CXTATJFJDMJMIY-UHFFFAOYSA-O	No	2.7	288.217	1
193295	Homocystamine			C6H16N2S2	C(CN)CSSCCCN	RSNVLCAXJNGKPQ-UHFFFAOYSA-N	No	-0.3	180.075	0
70075	Nitrosomethane			CH3NO	CN=O	IMHRONYAKYWGCC-UHFFFAOYSA-N	No	-0.4	45.021	0
247704	(S)-adrenaline			C9H13NO3	CNCC(C1=CC(=C(C=C1)O)O)O	UCTWMZQNUQWSLP-SECBINFHSA-N	No	-1.4	183.09	0
62474	VINYLSULFONIC ACID			C2H4O3S	C=CS(=O)(=O)O	NLVXSWCKKBEXTG-UHFFFAOYSA-N	No	-0.4	107.988	0
233112	5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione			C11H9NO3S	COC1=CC=C(C=C1)C=C2C(=O)NC(=O)S2	VRUKGUBMRBLJJW-UHFFFAOYSA-N	No	2.2	235.03	0
445993	TYROSINAL			C9H11NO2	C1=CC(=CC=C1CC(C=O)N)O	DXGAIOIQACHYRK-QMMMGPOBSA-N	No	0.5	165.079	0
11240	2-METHYL-1-BUTENE			C5H10	CCC(=C)C	MHNNAWXXUZQSNM-UHFFFAOYSA-N	No	2.5	70.078	0
154315	(S)-mianserin			C18H20N2	CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42	UEQUQVLFIPOEMF-GOSISDBHSA-N	No	3.4	264.163	0
72386	Thiarubrine A	C08461		C13H8S2	CC#CC1=CC=C(SS1)C#CC#CC=C	XZHCLKKXXPKULI-UHFFFAOYSA-N	No	3.8	228.007	0
154395	o,o'-DDT			C14H9Cl5	C1=CC=C(C(=C1)C(C2=CC=CC=C2Cl)C(Cl)(Cl)Cl)Cl	RWNHNFLMAFMJIC-UHFFFAOYSA-N	No	6.7	353.912	0
95475	2-amino-3-cyclohexylpropanoic acid			C9H17NO2	C1CCC(CC1)CC(C(=O)O)N	ORQXBVXKBGUSBA-UHFFFAOYSA-N	No	-0.3	171.126	0
13609	URYYVOIYTNXXBN-UHFFFAOYSA-N			C8H14	C1CCCC=CCC1	URYYVOIYTNXXBN-UHFFFAOYSA-N	No	3.5	110.11	0
83218	AC1L34YQ			C45H74O	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C	AFPLNGZPBSKHHQ-UHFFFAOYSA-N	No	15.9	630.574	0
73894	TRIFLUOROMETHANOL			CHF3O	C(O)(F)(F)F	WZCZNEGTXVXAAS-UHFFFAOYSA-N	No	0.8	85.998	0
10583	1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane			C15H24	CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C	OPFTUNCRGUEPRZ-UHFFFAOYSA-N	No	6.1	204.188	0
123505	Pentane-2,3-diol			C5H12O2	CCC(C(C)O)O	XLMFDCKSFJWJTP-UHFFFAOYSA-N	No	0.3	104.084	0
18206	Glycidyltrimethylaminium			C6H14NO+	C[N+](C)(C)CC1CO1	LRQFRDLKOBFOSG-UHFFFAOYSA-N	No	0	116.108	1
460208	161277-29-8			C43H52ClN5O6	CC(C)C(C(=O)NCC1=CC=CC=C1)NC(=O)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=C(C=C4)Cl	NGDKIABSGYOZAO-NREVGYPESA-N	No	6.8	769.361	0
248474	p-Tolylacetic acid			C9H10O2	CC1=CC=C(C=C1)CC(=O)O	GXXXUZIRGXYDFP-UHFFFAOYSA-N	No	1.9	150.068	0
367930	3-Fluoro-2H-chromen-2-one			C9H5FO2	C1=CC=C2C(=C1)C=C(C(=O)O2)F	XRJUWENYVQKCDW-UHFFFAOYSA-N	No	2.2	164.027	0
470548	(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-(cyclobutylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one			C32H37N5O3	C1CC(C1)CN2C(C(C(C(N(C2=O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6	HHXFMIGHEVZAPB-XAZDILKDSA-N	No	4.4	539.29	0
75946	N,N-Diethyl-4-methylbenzamide			C12H17NO	CCN(CC)C(=O)C1=CC=C(C=C1)C	PUZORFQMRDHKBT-UHFFFAOYSA-N	No	1.6	191.131	0
493466	CHEMBL431337			C32H37N5O5S	CC1C2C(CCN2C(=O)C3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C(=O)NCC6=CC=CC=C6	KUJZKBBIVJFYOX-HYTXAXAPSA-N	No	4.2	603.252	0
442674	Chebulagic acid	C10214		C41H30O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	HGJXAVROWQLCTP-YABCKIEDSA-N	No	0.4	954.097	0
344467	Taraxerol		HMDB0034920	C30H50O	CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C)C	GGGUGZHBAOMSFJ-UHFFFAOYSA-N	No	9.3	426.386	0
4369270	Digitoxigenin			C23H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O	XZTUSOXSLKTKJQ-CESUGQOBSA-N	No	2.6	374.246	0
9053	FLUOCORTOLONE	D04218		C22H29FO4	CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1C(=O)CO)C)O)C)F	GAKMQHDJQHZUTJ-ULHLPKEOSA-N	No	2.4	376.205	0
135400185	5,10-Methylenetetrahydrofolic acid			C20H23N7O6	C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O	QYNUQALWYRSVHF-ABLWVSNPSA-N	No	-0.5	457.171	0
24978514	Phosphate-Buffered Saline			Cl2H3K2Na3O8P2	OP(=O)(O)[O-].OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Cl-].[Cl-].[K+].[K+]	LOKCTEFSRHRXRJ-UHFFFAOYSA-I	Yes	NA	409.765	0
6503	Trometamol	"C07182;D00396"	HMDB0240288	C4H11NO3	C(C(CO)(CO)N)O	LENZDBCJOHFCAS-UHFFFAOYSA-N	No	-2.9	121.074	0
16139183	beta-Peptide			C75H112N14O23S2	CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)N	YNCISYYDXFNRBN-BLSIRIBZSA-N	No	-3.4	1640.747	0
466144	Acyclonucleoside			C24H22N2O6S	C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)COCCC(=O)OC4=CC=CC=C4	SZFXYWWOAHUMKH-UHFFFAOYSA-N	No	3.3	466.12	0
20058	Uridine triacetate	D09985		C15H18N2O9	CC(=O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C	AUFUWRKPQLGTGF-FMKGYKFTSA-N	No	-0.5	370.101	0
6694	RHODAMINE B	C19517		C28H31ClN2O3	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]	PYWVYCXTNDRMGF-UHFFFAOYSA-N	Yes	NA	478.202	0
91636	Rp-Cpt-camps			C16H15ClN5O6PS	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O	AAZMHPMNAVEBRE-SDBHATRESA-N	No	0.5	471.017	0
71315856	Polyglucin			C17H32O10	CCC1C(C(C(C(O1)COCC2C(C(C(C(O2)COC)O)OC)O)O)O)O	DPFYBZWSVVKNPZ-AQWIXGDGSA-N	No	-2.8	396.2	0
15939	PARAQUAT	C14701	HMDB0033121	C12H14N2+2	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C	INFDPOAKFNIJBF-UHFFFAOYSA-N	No	1.7	186.116	2
5345	Sulfobromophthalein	"C11363;D08548"		C20H10Br4O10S2	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O	OHTXTCNTQJFRIG-UHFFFAOYSA-N	No	5.2	793.641	0
4510	nitroglycerin	"C07455;D00515"	HMDB0014865	C3H5N3O9	C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	SNIOPGDIGTZGOP-UHFFFAOYSA-N	No	1.6	227.003	0
132862	Targinine	C03884	HMDB0029416	C7H16N4O2	CN=C(N)NCCCC(C(=O)O)N	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	No	-4.1	188.127	0
5755	prednisolone	"C07369;D00472"	HMDB0014998	C21H28O5	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O	OIGNJSKKLXVSLS-VWUMJDOOSA-N	No	1.6	360.194	0
5284373	cyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-CGLBZJNRSA-N	No	7.5	1201.841	0
8111	DIETHYLENETRIAMINE		HMDB0031413	C4H13N3	C(CNCCN)N	RPNUMPOLZDHAAY-UHFFFAOYSA-N	No	-2.1	103.111	0
3053	Pentetic acid	D05422		C14H23N3O10	C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O	QPCDCPDFJACHGM-UHFFFAOYSA-N	No	-8.5	393.138	0
445643	tacrolimus	"C01375;D08556"		C44H69NO12	CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC	QJJXYPPXXYFBGM-LFZNUXCKSA-N	No	2.7	803.482	0
2995	desipramine	"C06943;D07791"	HMDB0015282	C18H22N2	CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31	HCYAFALTSJYZDH-UHFFFAOYSA-N	No	4.9	266.178	0
16132416	Ularitide			C145H234N52O44S3	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(C(C)O)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C	IUCCYQIEZNQWRS-DWWHXVEHSA-N	No	-17.1	3504.687	0
130135	AS-35			C21H20N6O4	CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=CN3C2=NC=C(C3=O)C4=NNN=N4	RVRGDCZGEKSIRW-UHFFFAOYSA-N	No	2	420.155	0
12967	1-Ethyl-1-nitrosourea	C19178		C3H7N3O2	CCN(C(=O)N)N=O	FUSGACRLAFQQRL-UHFFFAOYSA-N	No	0.2	117.054	0
271	calcium ion	C00076	HMDB0000464	Ca+2	[Ca+2]	BHPQYMZQTOCNFJ-UHFFFAOYSA-N	No	NA	39.963	2
969516	curcumin		HMDB0002269	C21H20O6	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O	VFLDPWHFBUODDF-FCXRPNKRSA-N	No	3.2	368.126	0
9948225	CHEMBL87395			C17H17NO4	C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)CCCC(=O)O)O	CTSNJCQIDJAIJL-UHFFFAOYSA-N	No	3.4	299.116	0
7918	ACETIC ANHYDRIDE		HMDB0031646	C4H6O3	CC(=O)OC(=O)C	WFDIJRYMOXRFFG-UHFFFAOYSA-N	No	-0.1	102.032	0
14915	Chromium trioxide			CrO3	O=[Cr](=O)=O	WGLPBDUCMAPZCE-UHFFFAOYSA-N	No	NA	99.925	0
77102	3564-22-5			C24H17N5O6	CC1=CC(=C(C=C1)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O)[N+](=O)[O-]	MCSXGCZMEPXKIW-UHFFFAOYSA-N	No	6	471.118	0
5280940	PGF3alpha	C06476	HMDB0002122	C20H32O5	CCC=CCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	SAKGBZWJAIABSY-SAMSIYEGSA-N	No	2.2	352.225	0
2708	chlorambucil	"C06900;D00266"	HMDB0014436	C14H19Cl2NO2	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	JCKYGMPEJWAADB-UHFFFAOYSA-N	No	1.7	303.079	0
3019	diazoxide	"C06949;D00294"	HMDB0015251	C8H7ClN2O2S	CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl	GDLBFKVLRPITMI-UHFFFAOYSA-N	No	1.2	229.992	0
30103	MgAdp			C10H13MgN5O10P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)(O)[O-])O)O.[Mg+2]	SVSKFMJQWMZCRD-MCDZGGTQSA-L	Yes	NA	448.999	0
4125253	9004-54-0			C18H32O16	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O	FZWBNHMXJMCXLU-UHFFFAOYSA-N	No	-7.2	504.169	0
5461123	Silicon			Si	[Si]	XUIMIQQOPSSXEZ-UHFFFAOYSA-N	No	NA	27.977	0
3081372	ANGIOTENSIN I	C00873	HMDB0061196	C62H89N17O14	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	ORWYRWWVDCYOMK-HBZPZAIKSA-N	No	-1.1	1295.677	0
1355	1-(3-Chlorophenyl)piperazine	C11738	HMDB0061008	C10H13ClN2	C1CN(CCN1)C2=CC(=CC=C2)Cl	VHFVKMTVMIZMIK-UHFFFAOYSA-N	No	1.7	196.077	0
9681	methysergide	"C07199;D02357"		C21H27N3O2	CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C	KPJZHOPZRAFDTN-ZRGWGRIASA-N	No	2.3	353.21	0
5074	ritanserin	D05738		C27H25F2N3OS	CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3	JUQLTPCYUFPYKE-UHFFFAOYSA-N	No	5.2	477.169	0
3822	Ketanserin	"C07464;D02363"		C22H22FN3O3	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O	FPCCSQOGAWCVBH-UHFFFAOYSA-N	No	2.6	395.165	0
5595	CHEMBL8197			C17H20N2O2	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43	ZNRGQMMCGHDTEI-UHFFFAOYSA-N	No	3.8	284.152	0
4837	piperazine	"C07973;D00807"	HMDB0014730	C4H10N2	C1CNCCN1	GLUUGHFHXGJENI-UHFFFAOYSA-N	No	-1.5	86.084	0
65217	Rhodamine 123	C11190		C21H17ClN2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.[Cl-]	MYFATKRONKHHQL-UHFFFAOYSA-N	Yes	NA	380.093	0
3988	lysophosphatidic acid			C21H41O7P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O	WRGQSWVCFNIUNZ-UHFFFAOYSA-N	No	5.2	436.259	0
60700	topotecan	"C11158;D08618"	HMDB0015164	C23H23N3O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O	UCFGDBYHRUNTLO-QHCPKHFHSA-N	No	0.5	421.164	0
11967809	indocyanine green			C43H47N2NaO6S2	CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]	MOFVSTNWEDAEEK-UHFFFAOYSA-M	Yes	NA	774.277	0
3958	lorazepam	D00365	HMDB0014332	C15H10Cl2N2O2	C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl	DIWRORZWFLOCLC-UHFFFAOYSA-N	No	2.4	320.012	0
2206	antipyrine	"C13244;D01776"	HMDB0015503	C11H12N2O	CC1=CC(=O)N(N1C)C2=CC=CC=C2	VEQOALNAAJBPNY-UHFFFAOYSA-N	No	0.4	188.095	0
5585	trioxsalen	"C09314;D01034"	HMDB0015575	C14H12O3	CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C	FMHHVULEAZTJMA-UHFFFAOYSA-N	No	3	228.079	0
5361	suramin	C07974	HMDB0015582	C51H40N6O23S6	CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C	FIAFUQMPZJWCLV-UHFFFAOYSA-N	No	1.5	1296.047	0
81387	1-(Naphthalen-1-yl)urea			C11H10N2O	C1=CC=C2C(=C1)C=CC=C2NC(=O)N	FVSUYFWWFUVGRG-UHFFFAOYSA-N	No	1.1	186.079	0
31378	fludrocortisone	"C07004;D07967"	HMDB0014825	C21H29FO5	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F	AAXVEMMRQDVLJB-BULBTXNYSA-N	No	1.7	380.2	0
104880	Androsta-1,4,6-triene-3,17-dione			C19H22O2	CC12CCC3C(C1CCC2=O)C=CC4=CC(=O)C=CC34C	DKVSUQWCZQBWCP-QAGGRKNESA-N	No	3	282.162	0
32014	BCAMP			C10H11BrN5O6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)O	DVKQVRZMKBDMDH-UUOKFMHZSA-N	No	-1.5	406.963	0
1086	dithionite			O4S2-2	[O-]S(=O)S(=O)[O-]	GRWZHXKQBITJKP-UHFFFAOYSA-L	No	-2	127.924	-2
6912226	ionomycin			C41H72O9	CC(CCC(=O)O)CC(C)CC(C)C(=O)C=C(C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O)O	PGHMRUGBZOYCAA-ADZNBVRBSA-N	No	7.5	708.518	0
9547890	6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE			C15H23N5O	CC(C)C1=NC2=C(N1)C(=NC(=N2)N)OCC3CCCCC3	JABXNQUXGJTKRO-UHFFFAOYSA-N	No	3.6	289.19	0
160355	roscovitine			C19H26N6O	CCC(CO)NC1=NC2=C(C(=N1)NCC3=CC=CC=C3)N=CN2C(C)C	BTIHMVBBUGXLCJ-OAHLLOKOSA-N	No	3.2	354.217	0
4033	mechlorethamine	"C07115;D07671"	HMDB0015025	C5H11Cl2N	CN(CCCl)CCCl	HAWPXGHAZFHHAD-UHFFFAOYSA-N	No	0.9	155.027	0
77578	4-Amino-2-chlorophenol			C6H6ClNO	C1=CC(=C(C=C1N)Cl)O	ZYZQSCWSPFLAFM-UHFFFAOYSA-N	No	1.8	143.014	0
7265	2-Amino-4-chlorophenol			C6H6ClNO	C1=CC(=C(C=C1Cl)N)O	SWFNPENEBHAHEB-UHFFFAOYSA-N	No	1.8	143.014	0
7932	3-CHLOROANILINE			C6H6ClN	C1=CC(=CC(=C1)Cl)N	PNPCRKVUWYDDST-UHFFFAOYSA-N	No	1.9	127.019	0
19807669	4-Amino-2-chlorophenol hydrochloride			C6H7Cl2NO	C1=CC(=C(C=C1N)Cl)O.Cl	GWMXUYUAJMDREQ-UHFFFAOYSA-N	Yes	NA	178.99	0
165320	2-Amino-4-chlorophenol hydrochloride			C6H7Cl2NO	C1=CC(=C(C=C1Cl)N)O.Cl	SYIVFRRXIIRPAO-UHFFFAOYSA-N	Yes	NA	178.99	0
6726	CYCLIZINE	"C06930;D03621"	HMDB0015307	C18H22N2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3	UVKZSORBKUEBAZ-UHFFFAOYSA-N	No	3.6	266.178	0
129902119	Heterodimer			C18H28N9O9PS	CC1=CN(C(=O)NC1=O)C2CC(C(O2)OP(=O)(N)OCC3OC(CS3)N4C=CC(=NC4=O)N)N(N)N.C=O	BXFBSFRIUGBFRX-UHFFFAOYSA-N	Yes	NA	577.147	0
23976	Chromium	C06268		Cr	[Cr]	VYZAMTAEIAYCRO-UHFFFAOYSA-N	No	NA	51.941	0
4939	PROPIDIUM			C27H34N4+2	CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N	ZDWVWKDAWBGPDN-UHFFFAOYSA-O	No	4.9	414.278	2
104981	propidium iodide			C27H34I2N4	CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[I-].[I-]	XJMOSONTPMZWPB-UHFFFAOYSA-M	Yes	NA	668.087	0
14924508	7-Aminoactinomycin D			C62H87N13O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N	YXHLJMWYDTXDHS-IRFLANFNSA-N	No	3.1	1269.639	0
439456	inositol 1,4,5-trisphosphate	C01245	HMDB0001498	C6H15O15P3	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	MMWCIQZXVOZEGG-XJTPDSDZSA-N	No	-7	419.962	0
6857397	Ammonia nitrogen			H6N2	N.N	XKMRRTOUMJRJIA-UHFFFAOYSA-N	Yes	NA	34.053	0
5281855	ellagic acid	C10788	HMDB0002899	C14H6O8	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O	AFSDNFLWKVMVRB-UHFFFAOYSA-N	No	1.1	302.006	0
54678486	warfarin	"C01541;D08682"	HMDB0001935	C19H16O4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	PJVWKTKQMONHTI-UHFFFAOYSA-N	No	2.7	308.105	0
4752	PHALLOIDIN			C35H48N8O11S	CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O	KPKZJLCSROULON-UHFFFAOYSA-N	No	-1.7	788.316	0
24424	Zinc sulfate			O4SZn	[O-]S(=O)(=O)[O-].[Zn+2]	NWONKYPBYAMBJT-UHFFFAOYSA-L	Yes	NA	159.881	0
24437	SODIUM SULFITE	D09002		Na2O3S	[O-]S(=O)[O-].[Na+].[Na+]	GEHJYWRUCIMESM-UHFFFAOYSA-L	Yes	NA	125.936	0
1099	sulfite			O3S-2	[O-]S(=O)[O-]	LSNNMFCWUKXFEE-UHFFFAOYSA-L	No	-1.6	79.957	-2
3485	glutaraldehyde	"C12518;D01120"	HMDB0029599	C5H8O2	C(CC=O)CC=O	SXRSQZLOMIGNAQ-UHFFFAOYSA-N	No	-0.5	100.052	0
25077406	NEUROTENSIN			C78H121N21O20	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5	PCJGZPGTCUMMOT-ISULXFBGSA-N	No	-3.7	1671.91	0
5353609	Methyl 2,5-dihydroxycinnamate		HMDB0061686	C10H10O4	COC(=O)C=CC1=C(C=CC(=C1)O)O	BQCNSTFWSKOWMA-GORDUTHDSA-N	No	1.5	194.058	0
3894	Lavendustin A			C21H19NO6	C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)O)O	ULTTYPMRMMDONC-UHFFFAOYSA-N	No	3.7	381.121	0
4584	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-UHFFFAOYSA-N	No	3.4	804.466	0
5311264	Lysophosphatidylcholine			C10H22NO7P	CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	RYCNUMLMNKHWPZ-SNVBAGLBSA-N	No	-1.8	299.113	0
73755067	lysophosphatidylinositol			C11H21O12P	CC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	FBDBXJJQMHPGMP-FNFFQOHASA-N	No	-5	376.077	0
17756737	Monoglyceride			C4H8O4	C(C(CO)OC=O)O	LDVVTQMJQSCDMK-UHFFFAOYSA-N	No	-1.2	120.042	0
131750197	Intralipid			C60H115NO10P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.CCCCCC=CCC=CCCCCCCCC(=O)O	ZACMUBKIFQNSDT-GAUHYDFOSA-O	Yes	NA	1040.826	1
60765	ETOMOXIR			C17H23ClO4	CCOC(=O)C1(CO1)CCCCCCOC2=CC=C(C=C2)Cl	DZLOHEOHWICNIL-KRWDZBQOSA-N	No	4.3	326.128	0
204298	DL-2,5-Dihydrophenylalanine			C9H13NO2	C1C=CCC(=C1)CC(C(=O)O)N	FSZMHEMPLAVBQZ-UHFFFAOYSA-N	No	-1.6	167.095	0
29327	streptozocin	"C07313;D05932"	HMDB0014572	C8H15N3O7	CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O	ZSJLQEPLLKMAKR-GKHCUFPYSA-N	No	-1.4	265.091	0
11199	Ethenol			C2H4O	C=CO	IMROMDMJAWUWLK-UHFFFAOYSA-N	No	0.5	44.026	0
133112768	Angiogenin			C78H125N25O23	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)N	OQNNLMANCATHNH-UHFFFAOYSA-N	No	-7.1	1779.938	0
9861219	acanthoic acid			C20H30O2	CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O	TVHDZSRRHQKNEZ-BDAJPOSXSA-N	No	5.5	302.225	0
440909	Pimaradiene	C06086		C20H32	CC1(CCCC2(C1CCC3=CC(CCC32)(C)C=C)C)C	XDSYKASBVOZOAG-RAUXBKROSA-N	No	7	272.25	0
12391	Pentadecane	C08388	HMDB0059886	C15H32	CCCCCCCCCCCCCCC	YCOZIPAWZNQLMR-UHFFFAOYSA-N	No	7.7	212.25	0
5359597	Superoxide	C00704	HMDB0002168	O2-	[O-][O]	OUUQCZGPVNCOIJ-UHFFFAOYSA-M	No	-1	31.99	-1
7516	PHENYLHYDRAZINE	C02304		C6H8N2	C1=CC=C(C=C1)NN	HKOOXMFOFWEVGF-UHFFFAOYSA-N	No	1.2	108.069	0
10942349	5,5-dimethyl-1-pyrroline			C6H11N	CC1(CCC=N1)C	DVPIKQUDWCILSQ-UHFFFAOYSA-N	No	0.3	97.089	0
464396	AAG129			C16H22N4O3	C1CCC(C1)NC2=C3C(=NC=C2)N(C=N3)C4CC(C(O4)CO)O	UWZXMAXGONMFMT-BFHYXJOUSA-N	No	1.7	318.169	0
382974	Telinavir	D03842		C33H44N6O5	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(=O)NC(C)(C)C	ZILOOGIOHVCEKS-HZFUHODCSA-N	No	3.1	604.337	0
981	AC1L1AGQ			C13H19N4O12P	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C(=O)O	NAQGHJTUZRHGAC-UHFFFAOYSA-N	No	-4.3	454.074	0
3648	Morphinan-6-one, 4,5.alpha.-epoxy-3-hydroxy-17-methyl-			C17H19NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4	WVLOADHCBXTIJK-UHFFFAOYSA-N	No	1.8	285.136	0
122237	6-fluorodopamine			C8H10FNO2	C1=C(C(=CC(=C1O)O)F)CCN	WPKXGJXEAGYSBQ-UHFFFAOYSA-N	No	0.6	171.07	0
466192	AC1LAD4H			C44H58N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CN=CC=C3)O)O)NC(=O)N(C)CC4=CN=CC=C4	BAFXFUOJGBYTOY-SOYCAFSMSA-N	No	4	794.448	0
10115	Hopane			C30H52	CC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C	ZRLNBWWGLOPJIC-PYQRSULMSA-N	No	11.5	412.407	0
486363	4-[[4-amino-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile			C18H13Cl2N5	C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl	OJJVULINVLFCDX-UHFFFAOYSA-N	No	4.7	369.055	0
73640	92358-02-6			C17H14FN3O3	CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4C=CN=C4)F)C(=O)O	NWGIBDONRWWYPV-UHFFFAOYSA-N	No	2.7	327.102	0
95417	1,5-Diphenylpenta-1,4-dien-3-one			C17H14O	C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2	WMKGGPCROCCUDY-UHFFFAOYSA-N	No	4.1	234.104	0
466223	AC1LAD6N			C44H58N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)O)NC(=O)N(C)CC4=CN=CC=C4	JTYPFHFYYWQMCY-SOYCAFSMSA-N	No	4	794.448	0
64924	AC1Q5P9O			C25H32N2O5	CCCCCNC(=O)C1=COC(=N1)C2C3CCC(C2CC4=CC=CC=C4CCC(=O)O)O3	BBPRUNPUJIUXSE-OSUJBIHNSA-N	No	4	440.231	0
21885	2-Dimethylaminopyridine			C7H10N2	CN(C)C1=CC=CC=N1	PSHKMPUSSFXUIA-UHFFFAOYSA-N	No	1.6	122.084	0
98283	427-49-6			C13H16O3	C1CCC(C1)C(C2=CC=CC=C2)(C(=O)O)O	WFLUEQCOAQCQLP-UHFFFAOYSA-N	No	2.5	220.11	0
101306	Ethene, 1,1-diphenyl-2,2-dichloro-			C14H10Cl2	C1=CC=C(C=C1)C(=C(Cl)Cl)C2=CC=CC=C2	GVLRAPLHURDGPL-UHFFFAOYSA-N	No	5.4	248.016	0
1104	2-Aminooctadec-4-ene-1,3-diol			C18H37NO2	CCCCCCCCCCCCCC=CC(C(CO)N)O	WWUZIQQURGPMPG-UHFFFAOYSA-N	No	5.3	299.282	0
441393	cefpodoxime proxetil			C21H27N5O9S2	CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC	LTINZAODLRIQIX-OBEQYXGQSA-N	No	0.6	557.125	0
119368	Foropafant			C28H40N4S	CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CSC(=N2)N(CCN(C)C)CC3=CN=CC=C3)C(C)C	VVBFISAUNSXQGZ-UHFFFAOYSA-N	No	6.9	464.297	0
204106	Ecopladib	D03938		C39H33Cl3N2O5S	C1=CC=C(C=C1)C(C2=CC=CC=C2)N3C4=C(C=C(C=C4)Cl)C(=C3CCNS(=O)(=O)CC5=CC(=C(C=C5)Cl)Cl)CCOC6=CC=C(C=C6)C(=O)O	FMMCHWHNSUBYAV-UHFFFAOYSA-N	No	9.5	746.118	0
389053	EF-5			C8H7F5N4O3	C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCC(C(F)(F)F)(F)F	JGGDSDPOPRWSCX-UHFFFAOYSA-N	No	1.1	302.044	0
415059	NA			C34H40N4O6	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)C(C)O)N4)C)C(C)O)C)CCC(=O)O)CCC(=O)O	CYDSTDXONKUYLQ-UHFFFAOYSA-N	No	2.5	600.295	0
259325	DL-Leucyl-DL-phenylalanine		HMDB0013243	C15H22N2O3	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N	KFKWRHQBZQICHA-UHFFFAOYSA-N	No	-1.1	278.163	0
455603	AC1L9T6Q			C11H16N3O7PS	CCOC(=O)P(=O)(O)OCC1OC(CS1)N2C=CC(=NC2=O)N	KPSFSKZFNZNTMH-BDAKNGLRSA-N	No	-1	365.045	0
85867	15545-97-8			C16H28N4O2	CC(C)(CC(C)(C#N)N=NC(C)(CC(C)(C)OC)C#N)OC	PFHOSZAOXCYAGJ-UHFFFAOYSA-N	No	2.3	308.221	0
146943	NA			C45H69NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC1=CC=C(C=C1)C=CC=CC=CC2=CC=CC=C2	KUICZDXXMCRPHS-VZUYHUTRSA-O	No	11.7	782.476	1
92177	1-Hexadecanaminium, N,N-dimethyl-N-(3-sulfopropyl)-			C21H46NO3S+	CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O	TUBRCQBRKJXJEA-UHFFFAOYSA-O	No	7.3	392.32	1
64999	A-77003	C15660		C44H58N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)O)NC(=O)N(C)CC4=CC=CC=N4	QPVWMQXBTCSLCB-BYAJYZPISA-N	No	4	794.448	0
492971	AC1LAPY7			C17H19F3N5O5PS	COC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(O)OCC(F)(F)F)N	FIRROXKTIPOMQO-UHFFFAOYSA-N	No	1.8	493.08	0
74281	Indole-7-carboxylic acid			C9H7NO2	C1=CC2=C(C(=C1)C(=O)O)NC=C2	IPDOBVFESNNYEE-UHFFFAOYSA-N	No	2.3	161.048	0
254046	NSC77704			C10H19N3	CCCCCCCCC1=NNN=C1	CYDZJGCRARXXGV-UHFFFAOYSA-N	No	3.5	181.158	0
169720	ACMC-209iji			C7H11NO3	CC=C(C)C(=O)NCC(=O)O	WRUSVQOKJIDBLP-UHFFFAOYSA-N	No	0.3	157.074	0
18299	BENZO(A)PYRENE-6,12-DIONE			C20H10O2	C1=CC=C2C(=C1)C3=CC(=O)C4=CC=CC5=C4C3=C(C2=O)C=C5	HSJQJGAVYCLWJA-UHFFFAOYSA-N	No	3.9	282.068	0
125296	128922-70-3			C18H16O5	COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC(=C3O2)O)O	PCLFEHAPITXKJL-UHFFFAOYSA-N	No	3.6	312.1	0
2828	3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol			C18H21NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O	OROGSEYTTFOCAN-UHFFFAOYSA-N	No	1.1	299.152	0
242777	7144-49-2			C8H7NO2S2	CS(=O)(=O)C1=NC2=CC=CC=C2S1	YZOXPLQWARQVEJ-UHFFFAOYSA-N	No	2	212.992	0
19459	CHEBI:34663			C14H10N2O10S2	C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O	UETHPMGVZHBAFB-UHFFFAOYSA-N	No	1.3	429.978	0
482939	165315-08-2			C37H48N6O7	CC(C)C1=NC(=CO1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CO4)O	RXWAUJLGVAJOIM-XGKFQTDJSA-N	No	4.8	688.358	0
11519	3-METHYLHEPTANE		HMDB0031583	C8H18	CCCCC(C)CC	LAIUFBWHERIJIH-UHFFFAOYSA-N	No	4.3	114.141	0
220674	L-Menthyl acetate	C09870		C12H22O2	CC1CCC(C(C1)OC(=O)C)C(C)C	XHXUANMFYXWVNG-ADEWGFFLSA-N	No	3.6	198.162	0
79367	2,4,5-Trichlorophenyl acetate			C8H5Cl3O2	CC(=O)OC1=CC(=C(C=C1Cl)Cl)Cl	IRMIPIZHLIHQST-UHFFFAOYSA-N	No	3.6	237.936	0
127597	Ro-14-7437			C15H15N3O3	CCOC(=O)C1=C2CN(C(=O)C3=CC=CC=C3N2C=N1)C	HNGRWUCKESPKRC-UHFFFAOYSA-N	No	0.9	285.111	0
456190	bleomycin			C55H84N17O21S3+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O	OYVAGSVQBOHSSS-QRQYLRPSSA-O	No	-7.5	1414.519	1
66911	1,4-Dibutoxybenzene			C14H22O2	CCCCOC1=CC=C(C=C1)OCCCC	ZROGCHDPRZRKTI-UHFFFAOYSA-N	No	4.5	222.162	0
461992	1-Cyclohexyl-2-[[N-(ethoxycarbonyl)-L-valinyl]amino]-4(S)-hydroxy-5(S)-[[N-(quinolin-2-ylcarbonyl)-L-asparaginyl]amino]-6-phenyl-2-azahexane			C39H53N7O7	CCOC(=O)NC(C(C)C)C(=O)NN(CC1CCCCC1)CC(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O	HFUNMZASCGNINT-TUCRWICHSA-N	No	4.8	731.401	0
486362	4-[[4-amino-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile			C17H12Cl2N6	C1=CC(=C(C(=C1)Cl)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl	BYARTTHGWGIRGS-UHFFFAOYSA-N	No	4.4	370.05	0
471083	NSC665358			C22H34ClN5O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCCl)N=[N+]=[N-]	DDWWDLZVLXRFJG-IPMKNSEASA-N	No	5.5	483.225	0
151239	71115-83-8			C16H15NO4	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C=CC2=CC=CO2	QSMRHXUZHXEHBK-AWEZNQCLSA-N	No	2.3	285.1	0
473783	AC1LARM3			C12H16N4OS2	CCCN1CN(CSC1=S)NC(=O)C2=CC=NC=C2	XFIHRBZUPJTTHH-UHFFFAOYSA-N	No	2.3	296.077	0
82521	3-(2,3-Dichlorophenyl)-1,1-dimethylurea			C9H10Cl2N2O	CN(C)C(=O)NC1=C(C(=CC=C1)Cl)Cl	ZVPQMESWKIQHGS-UHFFFAOYSA-N	No	2.1	232.017	0
128208	102830-65-9			C14H10Cl3NO	C1CC2=CC(=CN=C2OC1C3=CC(=C(C=C3)Cl)Cl)Cl	IIHLRAYLXPTLCO-UHFFFAOYSA-N	No	5	312.983	0
446859	1H-Purine-2,6,8(3H)-trione			C5H2N4O3	C12=NC(=O)N=C1NC(=O)NC2=O	QBWXIMRDQPYHAG-UHFFFAOYSA-N	No	-1	166.013	0
37336	HBED			C20H24N2O6	C1=CC=C(C(=C1)CN(CCN(CC2=CC=CC=C2O)CC(=O)O)CC(=O)O)O	GRUVVLWKPGIYEG-UHFFFAOYSA-N	No	-2.8	388.163	0
134799	3alpha-Hydroxynorethynodrel	C14652		C20H28O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(C4)O	XSQAQKNJHGGMRV-KXMHTTHWSA-N	No	2.5	300.209	0
33002	11-Methyldodecanoic acid			C13H26O2	CC(C)CCCCCCCCCC(=O)O	SIOLDWZBFABPJU-UHFFFAOYSA-N	No	4.5	214.193	0
15909	DSSTox_CID_5662			C10H10O	CC(=O)C=CC1=CC=CC=C1	BWHOZHOGCMHOBV-UHFFFAOYSA-N	No	2.1	146.073	0
452236	MePyridyl-AZddU I			C16H17N6O5+	C[N+]1=CC=CC(=C1)C(=O)OCC2C(CC(O2)N3C=CC(=O)NC3=O)N=[N+]=[N-]	BSBQLCBWQVSSSF-OUCADQQQSA-O	No	1	373.126	1
297427	3-(1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid			C12H12N2O2	CC(C1=CC=CC=C1)N2C=NC=C2C(=O)O	RGYCCBLTSWHXIS-UHFFFAOYSA-N	No	2.4	216.09	0
460239	161186-49-8			C44H52ClN7O6	CC(C)C(C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)C(C(C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=C(C=C5)Cl	MJVSIMVXDIEJOG-BMYMHALSSA-N	No	6.4	809.367	0
477575	AC1L9X5Z			C11H15N3O7S	C1C(N(C(=O)S1)C(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O	WDTGBOMMBADOCF-WDSKDSINSA-N	No	-4.1	333.063	0
443639	(-)-Epiafzelechin	C12128	HMDB0030822	C15H14O5	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O	RSYUFYQTACJFML-UKRRQHHQSA-N	No	0.7	274.084	0
92801	E160 (Norbixin)		HMDB0035832	C24H28O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)O)C=CC=C(C)C=CC(=O)O	ZVKOASAVGLETCT-UHFFFAOYSA-N	No	7.2	380.199	0
36879	BUTOCARBOXIM			C7H14N2O2S	CC(C(=NOC(=O)NC)C)SC	SFNPDDSJBGRXLW-UHFFFAOYSA-N	No	1.2	190.078	0
81826	alpha-methyltyrosine methylester			C11H15NO3	CC(CC1=CC=C(C=C1)O)(C(=O)OC)N	WYJJUDJUEGRXHZ-NSHDSACASA-N	No	1	209.105	0
31218	BIS(2-ETHYLHEXYL) SEBACATE			C26H50O4	CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC	VJHINFRRDQUWOJ-UHFFFAOYSA-N	No	9	426.371	0
21579	2-Amino-1,4-naphthoquinone imine			C10H8N2O	C1=CC=C2C(=C1)C(=N)C=C(C2=O)N	QDPCYPPJLOKHQK-UHFFFAOYSA-N	No	1.9	172.064	0
91721	2,2',3,4,4',5,6,6'-Octachlorobiphenyl			C12H2Cl8	C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl	JDZUWXRNKHXZFE-UHFFFAOYSA-N	No	7.5	429.761	0
119022	butane-1,4-disulfonic acid			C4H10O6S2	C(CCS(=O)(=O)O)CS(=O)(=O)O	VERAMNDAEAQRGS-UHFFFAOYSA-N	No	-1.3	217.992	0
5512	124936-74-9			C22H31NO	CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2	OOGJQPCLVADCPB-UHFFFAOYSA-N	No	5.6	325.241	0
466168	AC1LAD2Z			C41H50N6O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=CC=C4	GMDQLNXDMANLQR-OBRPCXJVSA-N	No	5.4	738.374	0
490581	CHEMBL45899			C17H20N2O4	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C	GLWBEGURQKCXAV-TUKIKUTGSA-N	No	1.4	316.142	0
137428	4-Methylphenylacetone			C10H12O	CC1=CC=C(C=C1)CC(=O)C	NOXKUHSBIXPZBJ-UHFFFAOYSA-N	No	1.8	148.089	0
298252	NSC231825			C13H18O9	CC(=O)OCC(C(C(C=O)OC(=O)C)OC(=O)C)OC(=O)C	ZYPMNZKYVVSXOJ-UHFFFAOYSA-N	No	-0.5	318.095	0
441437	d-Quercitol	C08258		C6H12O5	C1C(C(C(C(C1O)O)O)O)O	IMPKVMRTXBRHRB-MBMOQRBOSA-N	No	-2.7	164.068	0
164700	N-ethylhydroxylamine			C2H7NO	CCNO	VDUIPQNXOQMTBF-UHFFFAOYSA-N	No	-0.3	61.053	0
186148	2H-pyran			C5H6O	C1C=CC=CO1	MGADZUXDNSDTHW-UHFFFAOYSA-N	No	1.1	82.042	0
492962	AC1LAPXG			C19H20F6N5O5PS	COC1=CC(=CC=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	XNQRQRKNCWCPCD-UHFFFAOYSA-N	No	3.4	575.083	0
11814	2-Chloro-1,3-dinitrobenzene			C6H3ClN2O4	C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]	BPPMIQPXQVIZNJ-UHFFFAOYSA-N	No	1.8	201.978	0
71990	AC1L2H7D			C42H69NO15	CCCC(=O)OC1C(OC(CC1(C)OC(=O)CC)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(C=CC=CCC(OC(=O)CC(C3OC)O)C)O)C)CC=O)C)C	VYWWNRMSAPEJLS-RVPGWPFOSA-N	No	3	827.467	0
47521	cefmenoxime			C16H17N9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	HJJDBAOLQAWBMH-NOZJJQNGSA-N	No	0	511.051	0
245216	1-N,3-N-diphenylbenzene-1,3-diamine			C18H16N2	C1=CC=C(C=C1)NC2=CC(=CC=C2)NC3=CC=CC=C3	WULZIURTBVLJRF-UHFFFAOYSA-N	No	5	260.131	0
9820	402-40-4			C27H38Br2N2O	C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C.[Br-].[Br-]	WKDURMTZOWGWTD-UHFFFAOYSA-L	Yes	NA	566.133	0
179972	2-(2,3-dihydro-1H-inden-1-yloxy)acetic Acid			C11H12O3	C1CC2=CC=CC=C2C1OCC(=O)O	GPNYJXANBXUOLW-UHFFFAOYSA-N	No	1.6	192.079	0
5036	BAY-u3405			C21H21FN2O4S	C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O	LDXDSHIEDAPSSA-UHFFFAOYSA-N	No	2.9	416.121	0
442368	1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (Z,Z)-			C15H24	CC(=CCCC(=CCC=C(C)C=C)C)C	CXENHBSYCFFKJS-UHFFFAOYSA-N	No	6.1	204.188	0
130628	3-Sulfoglucuronic acid			C6H10O10S	C(=O)C(C(C(C(C(=O)O)O)O)OS(=O)(=O)O)O	DLJXFFATZRGSBR-SKNVOMKLSA-N	No	-3.6	273.999	0
451745	4-Phenylpiperazine-1-acetyl-AZT			C22H27N7O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CN3CCN(CC3)C4=CC=CC=C4)N=[N+]=[N-]	PCEJWNGSDRSKAK-IPMKNSEASA-N	No	2.3	469.207	0
67427	N-Acetyl-L-arginine		HMDB0004620	C8H16N4O3	CC(=O)NC(CCCN=C(N)N)C(=O)O	SNEIUMQYRCDYCH-LURJTMIESA-N	No	-1.7	216.122	0
4544	Gnoscopine		HMDB0033441	C22H23NO7	CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3	AKNNEGZIBPJZJG-UHFFFAOYSA-N	No	2.7	413.147	0
114741	AK162192			C20H30O2	CC(=CCCC(=CCCC(=CC=CC(=CC(=O)O)C)C)C)C	UUBHZHZSIKRVIV-UHFFFAOYSA-N	No	6.9	302.225	0
3251	NSC95090			C33H35N5O5	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C	XCGSFFUVFURLIX-UHFFFAOYSA-N	No	2	581.264	0
20511	Cyclohexane, eicosyl-			C26H52	CCCCCCCCCCCCCCCCCCCCC1CCCCC1	PSPNTGGVAYLSJO-UHFFFAOYSA-N	No	13.8	364.407	0
77324	4-Nitrophenyl 2-propylmethylphosphonate			C10H14NO5P	CC(C)OP(=O)(C)OC1=CC=C(C=C1)[N+](=O)[O-]	YSHVIWJFWCEDSQ-UHFFFAOYSA-N	No	1.9	259.061	0
123692	BTCP			C19H25NS	C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4	RGSVXQJPSWZXOP-UHFFFAOYSA-N	No	5.3	299.171	0
461968	AC1LA56U			C32H47N5O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)OC)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	VUSQAKGRQKBAAC-LJWNLINESA-N	No	4.2	629.342	0
61583	Desmethylprodine			C15H21NO2	CCC(=O)OC1(CCN(CC1)C)C2=CC=CC=C2	BCQMRZRAWHNSBF-UHFFFAOYSA-N	No	2.5	247.157	0
466218	AC1LAD68			C40H54N8O6S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=NC=CS3)O)O)NC(=O)N(C)CC4=NC=CS4	ZKAHZOFVRUTLSI-PCLRIUSASA-N	No	4.2	806.361	0
250396	Chebulinic acid			C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-UHFFFAOYSA-N	No	0.7	956.113	0
71279	Ranolazine dihydrochloride	D05701		C24H35Cl2N3O4	CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O.Cl.Cl	RJNSNFZXAZXOFX-UHFFFAOYSA-N	Yes	NA	499.2	0
473028	JE-1520			C33H39N3O5S	CCC1=C(C=CC=C1O)C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSC(C3C(=O)NCC4=CC=CC=C4C)(C)C)O	POIJPWBGRRKOEC-PIZZNKLWSA-N	No	4.9	589.261	0
132706	Forasartan	D04243	HMDB0015434	C23H28N8	CCCCC1=NN(C(=N1)CCCC)CC2=CN=C(C=C2)C3=CC=CC=C3C4=NNN=N4	YONOBYIBNBCDSJ-UHFFFAOYSA-N	No	4.9	416.244	0
74791	DECANENITRILE			C10H19N	CCCCCCCCCC#N	HBZDPWBWBJMYRY-UHFFFAOYSA-N	No	3.7	153.152	0
125213	cis-N-Feruloyltyramine			C18H19NO4	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O	NPNNKDMSXVRADT-UHFFFAOYSA-N	No	2.1	313.131	0
473009	AC1LAQ7F			C26H33N3O5S	CC1=C(C=CC=C1O)C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O	DBZLZNFYSDUNIS-ONTIZHBOSA-N	No	3	499.214	0
96188	6-n-Propyluracil			C7H10N2O2	CCCC1=CC(=O)NC(=O)N1	IMUTYIOWQFQGIC-UHFFFAOYSA-N	No	0	154.074	0
734	3,7-dimethylocta-2,6-dienyl phosphono hydrogen phosphate			C10H20O7P2	CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C	GVVPGTZRZFNKDS-UHFFFAOYSA-N	No	0.7	314.068	0
7562	2-Benzyl-1,3-dioxolane			C10H12O2	C1COC(O1)CC2=CC=CC=C2	SSZACLYPEFCREM-UHFFFAOYSA-N	No	1.8	164.084	0
99884	2-Pentenedioic acid,3-methyl-			C6H8O4	CC(=CC(=O)O)CC(=O)O	WKRBKYFIJPGYQC-UHFFFAOYSA-N	No	0.3	144.042	0
220705	4-hydroxybutanenitrile			C4H7NO	C(CC#N)CO	BAQQRABCRRQRSR-UHFFFAOYSA-N	No	-0.4	85.053	0
142677	4-Nitrophenyl octyl ether			C14H21NO3	CCCCCCCCOC1=CC=C(C=C1)[N+](=O)[O-]	WTTNDGCMXADGCJ-UHFFFAOYSA-N	No	5.3	251.152	0
5515	1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, (4S)-			C23H23N3O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O	UCFGDBYHRUNTLO-UHFFFAOYSA-N	No	0.5	421.164	0
478733	AC1L9Z8V			C12H25O6PS	CCCCCCCCSCC(COP(=O)(C(=O)O)O)O	JGWKWZPJAZHIMD-LLVKDONJSA-N	No	2.2	328.111	0
213056	Eglumegad	D08908		C8H11NO4	C1CC(C2C1C2C(=O)O)(C(=O)O)N	VTAARTQTOOYTES-RGDLXGNYSA-N	No	-3.2	185.069	0
461973	AC1LA579			C31H45N5O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	UAXFDRCHYHQMCC-FWEHEUNISA-N	No	3.9	615.327	0
8477	3-Sulfobenzoic acid			C7H6O5S	C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)O	QMWGSOMVXSRXQX-UHFFFAOYSA-N	No	0.1	201.994	0
70923	1190-48-3			C7H14N2O3	C(CCNC=O)CC(C(=O)O)N	KLPJXDPPMSJWKI-LURJTMIESA-N	No	-2.8	174.1	0
439755	1220-05-9			C12H13NO5	COC1=C(C=CC(=C1)C=CC(=O)NCC(=O)O)O	CLGNQAIRBLDHIN-UHFFFAOYSA-N	No	0.9	251.079	0
1831	6,8,11,14-Eicosatetraenoicacid, 5-oxo-			C20H30O3	CCCCCC=CCC=CCC=CC=CC(=O)CCCC(=O)O	MEASLHGILYBXFO-UHFFFAOYSA-N	No	5.1	318.219	0
24624	1,1,3-Triethoxypropane			C9H20O3	CCOCCC(OCC)OCC	LGICWIVABSMSDK-UHFFFAOYSA-N	No	1.4	176.141	0
7507	CYCLOHEXANEMETHANOL			C7H14O	C1CCC(CC1)CO	VSSAZBXXNIABDN-UHFFFAOYSA-N	No	1.9	114.104	0
160544	Oxypeucedanin		HMDB0030622	C16H14O5	CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C	QTAGQHZOLRFCBU-UHFFFAOYSA-N	No	2.6	286.084	0
160907	(S)-carnitinium		HMDB0062634	C7H16NO3+	C[N+](C)(C)CC(CC(=O)O)O	PHIQHXFUZVPYII-LURJTMIESA-O	No	-0.8	162.113	1
16299	Amyl salicylate		HMDB0038604	C12H16O3	CCCCCOC(=O)C1=CC=CC=C1O	RANVDUNFZBMTBK-UHFFFAOYSA-N	No	5.2	208.11	0
446941	AC1L9KA0			C10H15N5O4	C1NC2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N	ZFELWBFULDVWKH-KQYNXXCUSA-N	No	-1.3	269.112	0
5913	TCMDC-125843			C20H24N2OS	CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2	RSUVYMGADVXGOU-UHFFFAOYSA-N	No	4.1	340.161	0
464414	AAG165			C18H25ClN4O2	C1CCCC(CC1)NC2=CC(=NC3=C2N=CN3C4CCC(O4)CO)Cl	GXUKERFUHADYJZ-XJKSGUPXSA-N	No	3.2	364.167	0
473782	AC1LARM0			C11H14N4OS2	CCN1CN(CSC1=S)NC(=O)C2=CC=NC=C2	CVUMNZKJHYTVRB-UHFFFAOYSA-N	No	1.7	282.061	0
130205	1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolinium			C14H16NO3+	CCOC(=O)C[N+]1=CC=CC2=C1C=CC(=C2)OC	HEYSKURSHFYAMR-UHFFFAOYSA-N	No	2.7	246.113	1
128209	102830-69-3			C15H13Cl2NO3S	CS(=O)(=O)C1=CN=C2C(=C1)CCC(O2)C3=CC(=C(C=C3)Cl)Cl	PLUZLNCQMIQXML-UHFFFAOYSA-N	No	3.6	356.999	0
33526	Hexachlorobutane			C4H4Cl6	C(CC(Cl)(Cl)Cl)C(Cl)(Cl)Cl	MINPZZUPSSVGJN-UHFFFAOYSA-N	No	4.6	263.841	0
442288	Parthenin	C09523		C15H18O4	CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C	LLQCRTZROWMVOL-JISBIHODSA-N	No	1.3	262.121	0
3636	CHEMBL21823			C21H30NO4+	CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C	YBCNXCRZPWQOBR-UHFFFAOYSA-N	No	2.6	360.217	1
6984	2-sec-Butylphenol	C14138		C10H14O	CCC(C)C1=CC=CC=C1O	NGFPWHGISWUQOI-UHFFFAOYSA-N	No	3.4	150.104	0
7799	ETHYL OCTANOATE	C12292	HMDB0040195	C10H20O2	CCCCCCCC(=O)OCC	YYZUSRORWSJGET-UHFFFAOYSA-N	No	3.5	172.146	0
102703	3-Hydroxybutyl acetate			C6H12O3	CC(CCOC(=O)C)O	KLUHZXMBIDAHSJ-UHFFFAOYSA-N	No	0.2	132.079	0
124042	Gluconamide			C6H13NO6	C(C(C(C(C(C(=O)N)O)O)O)O)O	JCZPMGDSEAFWDY-SQOUGZDYSA-N	No	-4	195.074	0
67809	Heptafluorobutyraldehyde			C4HF7O	C(=O)C(C(C(F)(F)F)(F)F)(F)F	IQJZGNJYXIIMGP-UHFFFAOYSA-N	No	2.2	197.992	0
92066	hexadec-9-enal			C16H30O	CCCCCCC=CCCCCCCCC=O	QFPVVMKZTVQDTL-UHFFFAOYSA-N	No	6.1	238.23	0
6280	veratridine			C36H51NO11	CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O	FVECELJHCSPHKY-YFUMOZOISA-N	No	1	673.346	0
102530	DL-Homophenylalanine			C10H13NO2	C1=CC=C(C=C1)CCC(C(=O)O)N	JTTHKOPSMAVJFE-UHFFFAOYSA-N	No	-1.2	179.095	0
67730	1H-Perfluorohexane			C6HF13	C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	XJSRKJAHJGCPGC-UHFFFAOYSA-N	No	4.9	319.987	0
453145	E-EPU-dM			C17H22N2O3S	CCC1=C(N(C(=O)NC1=O)COCC)SC2=CC(=CC(=C2)C)C	BXAUKCWSBUACBG-UHFFFAOYSA-N	No	3.3	334.135	0
128849	16833-54-8			C18H30O2	CCCCCC=CCC=CCCC=CCCCC(=O)O	HXQHFNIKBKZGRP-UHFFFAOYSA-N	No	5.6	278.225	0
101171	2-methylpentanedial			C6H10O2	CC(CCC=O)C=O	IQKPRZPVTQHVOY-UHFFFAOYSA-N	No	0	114.068	0
30209	HEXYL NITRATE			C6H13NO3	CCCCCCO[N+](=O)[O-]	AGDYNDJUZRMYRG-UHFFFAOYSA-N	No	3.2	147.09	0
15148	Naftalofos	D05108		C16H16NO6P	CCOP(=O)(OCC)ON1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O	QNSIFYWAPWSAIJ-UHFFFAOYSA-N	No	2.4	349.072	0
90900	23276-77-9			C16H22O4	CCCCCC(CC)OC(=O)C1=CC=CC=C1C(=O)O	SVRGUNPFMROZBU-UHFFFAOYSA-N	No	4.4	278.152	0
460241	161186-51-2			C46H57N7O7	CC(C)C(C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)C(C(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=C(C=C5)OC	KBEORHYUNGNGSC-FSYSLULESA-N	No	6.2	819.432	0
128760	3-Ketovalproic acid ethyl ester			C10H18O3	CCCC(C(=O)CC)C(=O)OCC	HCXSKCDZELJTAM-UHFFFAOYSA-N	No	2.3	186.126	0
482940	165315-09-3			C37H48N6O6S	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CO4)O	DDACVLFRWSSXOH-XGKFQTDJSA-N	No	5.4	704.336	0
287266	ChemDiv3_001050			C15H16N2	CN(C)C1=CC=C(C=C1)C=CC2=CC=NC=C2	LIXUVTQYCRSIET-UHFFFAOYSA-N	No	3.2	224.131	0
154417	hyoscyamine	"C02046;D00147"	HMDB0014568	C17H23NO3	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	RKUNBYITZUJHSG-VFSICIBPSA-N	No	1.8	289.168	0
76205	2915-90-4			C25H53N	CCCCCCCCCCCCN(C)CCCCCCCCCCCC	UWHRNIXHZAWBMF-UHFFFAOYSA-N	No	11.4	367.418	0
516	5-Diphosphomevalonic acid			C6H14O10P2	CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)O)O	SIGQQUBJQXSAMW-UHFFFAOYSA-N	No	-3.2	308.006	0
86505	17087-36-4			C8H15NO6S	C1C(NC(S1)C(C(C(CO)O)O)O)C(=O)O	AGZXTDUDXXPCMJ-UHFFFAOYSA-N	No	-4.8	253.062	0
3129	73257-80-4			C23H38N2O3	CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O	UYNCFCUHRNOSCN-UHFFFAOYSA-N	No	4.2	390.288	0
1337	CHEMBL444422			C12H18N4S2	C1=CC(=CC=C1CCSC(=N)N)CCSC(=N)N	FZWGDUUJDZCYJR-UHFFFAOYSA-N	No	2.3	282.097	0
457128	GM237354			C29H40O6	CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5CC6C(C(O5)C)OCC6=C	GGMPSVPIOWGTTA-HSLWDXDOSA-N	No	3.2	484.282	0
67507	Pyrazolo[1,5-a]pyridine			C7H6N2	C1=CC2=CC=NN2C=C1	DVUBDHRTVYLIPA-UHFFFAOYSA-N	No	1.1	118.053	0
122731	Staphylomycin S	C11269	HMDB0030520	C43H49N7O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C	FEPMHVLSLDOMQC-UHFFFAOYSA-N	No	2.7	823.354	0
123925	methyl 4-mercaptobutyrimidate			C5H11NOS	COC(=N)CCCS	DFTAZNAEBRBBKP-UHFFFAOYSA-N	No	0.8	133.056	0
244030	7127-19-7			C9H9NO	C1COC(=N1)C2=CC=CC=C2	ZXTHWIZHGLNEPG-UHFFFAOYSA-N	No	1.5	147.068	0
163995	Bmy 40062			C18H21FN4O3	CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3CC4CC3CN4)F)C(=O)O	KNHLHFDFFDCJJR-NXEZZACHSA-N	No	0.7	360.16	0
10359	Arterenone			C8H9NO3	C1=CC(=C(C=C1C(=O)CN)O)O	CNFQARFTXUBHJY-UHFFFAOYSA-N	No	0.6	167.058	0
114866	59864-04-9			C20H17FO4S	CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O	MVGSNCBCUWPVDA-UHFFFAOYSA-N	No	3.5	372.083	0
462265	159440-09-2			C81H130N5O16P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)C(C(C)C)NC(=O)C(CC(C)C)OC(=O)C1CCN(CC1)C(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=CC=C4)NC(=O)OCC(C)C)OC(=O)CCCCCCCCCCCCCCC	HVHBGVRONQVPKL-MRMGIAJKSA-N	No	20.8	1459.925	0
70101	AC1L2DCT			C8H20Si	CCCCCCCC[SiH3]	FPLYNRPOIZEADP-UHFFFAOYSA-N	No	NA	144.133	0
12784	PENTAMETHYLBENZENE			C11H16	CC1=CC(=C(C(=C1C)C)C)C	BEZDDPMMPIDMGJ-UHFFFAOYSA-N	No	4.6	148.125	0
10103	AC1L1UHW			C26H34O6	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)O)C)C)C6=CC(=O)OC=C6	BNZAGRNEEMGADQ-RPWOHFIESA-N	No	3.3	442.236	0
73942	4-Acetamidobenzaldehyde			C9H9NO2	CC(=O)NC1=CC=C(C=C1)C=O	SKLUWKYNZNXSLX-UHFFFAOYSA-N	No	1.1	163.063	0
152977	17alpha-Hydroperoxyprogesterone			C21H30O4	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OO	WEHDHEBJGVDJTK-CEGNMAFCSA-N	No	3.2	346.214	0
31269	carbamoyliminourea			C2H4N4O2	C(=O)(N)N=NC(=O)N	XOZUGNYVDXMRKW-UHFFFAOYSA-N	No	-1	116.033	0
461970	AC1LA570			C31H44FN5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)F)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	KCTJDUZFKDMLEI-FWEHEUNISA-N	No	4.3	617.322	0
471589	AC1LANG3			C38H46N6O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CC=CC=N4	CAUQSBUNYZHZPJ-BBACVFHCSA-N	No	4.6	666.353	0
493468	CHEMBL45799			C27H31N5O4S2	CC1C2C(CCN2C(=O)C3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C6=NC=CS6	SLJHTSYXYRQUPC-WLZNGNGHSA-N	No	3.5	553.182	0
65403	Dimethyl pimelimidate			C9H18N2O2	COC(=N)CCCCCC(=N)OC	LRPQMNYCTSPGCX-UHFFFAOYSA-N	No	1.3	186.137	0
101566	1-Carboxylato-N,N,N-trimethyl-1-heptadecanaminium			C21H44NO2+	CCCCCCCCCCCCCCCCC(C(=O)O)[N+](C)(C)C	LUWSJWIDHMACFR-UHFFFAOYSA-O	No	8.2	342.337	1
470547	(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one			C31H35N5O3	C1CC1CN2C(C(C(C(N(C2=O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6	UJHRDVYTQSYBGT-GKQHHHCTSA-N	No	3.8	525.274	0
110761	NA			C28H52O2	CCCCCCCCC=CCCCCCCCC(=O)OC1CC(CCC1C(C)C)C	KSXDYSUCRAXJBC-UHFFFAOYSA-N	No	11.1	420.397	0
362711	3-(3,4-dimethoxyphenyl)prop-2-en-1-ol			C11H14O3	COC1=C(C=C(C=C1)C=CCO)OC	OYICGYUCCHVYRR-UHFFFAOYSA-N	No	1.3	194.094	0
79098	2,5-Dimethoxytetrahydrofuran			C6H12O3	COC1CCC(O1)OC	GFISDBXSWQMOND-UHFFFAOYSA-N	No	0.6	132.079	0
158488	Cr-Protoporphyrin			C34H31CrN4O4	[H+].CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)[O-])CCC(=O)[O-].[Cr+3]	OSBWPUFXHPIDKO-UHFFFAOYSA-K	Yes	NA	611.175	0
461988	AC1LA58I			C35H59N5O9	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCCOC)O)NC(=O)OCCOC	XEBVQLCYEMXQLM-ORYMTKCHSA-N	No	4.8	693.431	0
102290	2-Oleamidoacetic acid			C20H37NO3	CCCCCCCCC=CCCCCCCCC(=O)NCC(=O)O	HPFXACZRFJDURI-UHFFFAOYSA-N	No	6.6	339.277	0
225840	6642-35-9			C10H13NO2	CCNCC1=CC2=C(C=C1)OCO2	COTCHBBRLLCOKK-UHFFFAOYSA-N	No	1.7	179.095	0
171270	53498-64-9			C11H14O3	CC1=CC(=CC=C1)OC(C)(C)C(=O)O	SURFMLIOSFSAPK-UHFFFAOYSA-N	No	2.4	194.094	0
1926	9-hydroxyicosa-5,7,11,14-tetraenoic acid			C20H32O3	CCCCCC=CCC=CCC(C=CC=CCCCC(=O)O)O	KATOYYZUTNAWSA-UHFFFAOYSA-N	No	5.2	320.235	0
167491	5-Hydroxy-5-phenylhydantoin			C9H8N2O3	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)O	PBUQLPHWINTZCA-UHFFFAOYSA-N	No	0.1	192.053	0
490592	CHEMBL296301			C23H30N2O4	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C4C(C4(C)C)(C)C	BECVLUDWCYQONT-BHYGNILZSA-N	No	3.6	398.221	0
67899	1,1,1-Trifluoropropane			C3H5F3	CCC(F)(F)F	KDWQLICBSFIDRM-UHFFFAOYSA-N	No	2.2	98.034	0
477004	4-but-1-yn-1-yl-6-chloro-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one			C13H10ClF3N2O	CCC#CC1(C2=C(C=CC(=C2)Cl)NC(=O)N1)C(F)(F)F	GETMRWCDSZZQQD-UHFFFAOYSA-N	No	3.3	302.043	0
104946	LY-117018			C27H25NO4S	C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O	JLERVPBPJHKRBJ-UHFFFAOYSA-N	No	5.7	459.15	0
469647	CHEMBL348802			C41H48N8O3	CC(C)NC1=NNC2=C1C=C(C=C2)CN3C(C(C(C(N(C3=O)CC4=CC5=C(C=C4)NN=C5NC(C)C)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7	DQWBRZRJSHIBMA-RNATXAOGSA-N	No	6.8	700.385	0
462214	L(-)SddC & ddC			C17H24N6O6S	C1CC(OC1CO)N2C=CC(=NC2=O)N.C1C(OC(S1)CO)N2C=CC(=NC2=O)N	IUROORRJCFYSCU-NIWDMPLGSA-N	Yes	NA	440.148	0
20275	1-Iodononane			C9H19I	CCCCCCCCCI	OGSJMFCWOUHXHN-UHFFFAOYSA-N	No	5.8	254.053	0
3441	Fursutiamine			C17H26N4O3S2	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C	JTLXCMOFVBXEKD-UHFFFAOYSA-N	No	0.6	398.145	0
140687	9-methyl-9H-purine			C6H6N4	CN1C=NC2=CN=CN=C21	VRZWCYZJGUYTKU-UHFFFAOYSA-N	No	0.1	134.059	0
471295	AC1LAMSX			C17H22N2O6	CC1=CN(C(=O)NC1=O)C2C=CC(O2)COC(=O)OC3CCCCC3	LCHICVMPUILASS-UONOGXRCSA-N	No	2	350.148	0
444200	Alpha-D-Fucose		"HMDB0029196;HMDB0059624"	C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-PHYPRBDBSA-N	No	-2.1	164.068	0
446207	PHENYLALANINAL			C9H11NO	C1=CC=C(C=C1)CC(C=O)N	CQIUZHAQYHXKRY-VIFPVBQESA-N	No	0.8	149.084	0
22434	6064-90-0			C22H44O2	CCCCCCCCCCCCCCCCCCCCC(=O)OC	AJRICDSAJQHDSD-UHFFFAOYSA-N	No	10.6	340.334	0
92099	Dextramycin			C11H12Cl2N2O5	C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	WIIZWVCIJKGZOK-IUCAKERBSA-N	No	1.1	322.012	0
61034	Adipoyl chloride			C6H8Cl2O2	C(CCC(=O)Cl)CC(=O)Cl	PWAXUOGZOSVGBO-UHFFFAOYSA-N	No	2	181.99	0
88715	20858-12-2			C12H22N6	CC(C)(C1=NCCN1)N=NC(C)(C)C2=NCCN2	LWMFAFLIWMPZSX-UHFFFAOYSA-N	No	-0.2	250.191	0
400073	2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-			C19H22O3	CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C	RSDDHGSKLOSQFK-UHFFFAOYSA-N	No	5.3	298.157	0
492968	AC1LAPXY			C22H26F6N5O5PS	CC(C)COC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	QZLUHCVDAWIULJ-UHFFFAOYSA-N	No	4.8	617.13	0
2301	Caswell No. 859A			C10H9NO2S	CC1=CC=C(C=C1)S(=O)(=O)C=CC#N	DOEWDSDBFRHVAP-UHFFFAOYSA-N	No	1.4	207.035	0
134717	MAGNESIUM ACETATE TETRAHYDRATE			C4H14MgO8	CC(=O)[O-].CC(=O)[O-].O.O.O.O.[Mg+2]	XKPKPGCRSHFTKM-UHFFFAOYSA-L	Yes	NA	214.054	0
176923	2-ethyl-1-nitrosoguanidine			C3H8N4O	CCN=C(N)NN=O	FMNVZRPTPRRXRO-UHFFFAOYSA-N	No	-0.3	116.07	0
179514	41556-11-0			C6H16N4	CC(C)(N)N=NC(C)(C)N	PSMAFHYZQLOGMG-UHFFFAOYSA-N	No	-0.3	144.137	0
100558	5-Methyl-N(4)-hydroxycytosine			C5H7N3O2	CC1=C(NC(=O)N=C1)NO	ACXZENFMXUEBKB-UHFFFAOYSA-N	No	-0.6	141.054	0
92943	DEXTROMORAMIDE	D07287		C25H32N2O2	CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4	INUNXTSAACVKJS-OAQYLSRUSA-N	No	3.8	392.246	0
473323	[2-(4-phenylphenyl)-4-quinolyl]-(2-piperidyl)methanol			C27H26N2O	C1CCNC(C1)C(C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)C5=CC=CC=C5)O	LHTSLOAAACLXCZ-UHFFFAOYSA-N	No	5.1	394.205	0
456559	Flucytosine & Cytarabine			C13H17FN6O6	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.C1=NC(=O)NC(=C1F)N	TXYMLSBIGOXLDG-JBMRGDGGSA-N	Yes	NA	372.119	0
471606	AC1LANHI			C37H45N7O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CN=C3)O)NC(=O)N(C)CC4=CC=CC=N4	SOZYOTAORRHNJJ-CUPIEXAXSA-N	No	4	667.348	0
3060	SCHEMBL4581			C27H34F2O7	CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C	WYQPLTPSGFELIB-UHFFFAOYSA-N	No	3.4	508.227	0
176408	Sch 58261			C18H15N7O	C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5	UTLPKQYUXOEJIL-UHFFFAOYSA-N	No	2.4	345.134	0
4024	AC1L1H8Q			C23H36N2	C1CCCCCC(=NCCCCC1)NC2CCCC2C3=CC=CC=C3	RTRIXVOSRYRSBP-UHFFFAOYSA-N	No	6.1	340.288	0
3593	hesperetine		HMDB0030746	C16H14O6	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O	AIONOLUJZLIMTK-UHFFFAOYSA-N	No	2.4	302.079	0
92837	Royal jelly acid			C10H18O3	C(CCCC=CC(=O)O)CCCO	QHBZHVUGQROELI-UHFFFAOYSA-N	No	2.2	186.126	0
123444	2,2'-Bipyrimidine			C8H6N4	C1=CN=C(N=C1)C2=NC=CC=N2	HKOAFLAGUQUJQG-UHFFFAOYSA-N	No	0.2	158.059	0
117801	Neopentyl glycol dinitrate			C5H10N2O6	CC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-]	KMZHSZUYWUWLOD-UHFFFAOYSA-N	No	2	194.054	0
469645	CHEMBL434098			C37H40N8O3	CNC1=NNC2=C1C=C(C=C2)CN3C(C(C(C(N(C3=O)CC4=CC5=C(C=C4)NN=C5NC)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7	LBKKHTKXYVYCDI-WZJLIZBTSA-N	No	5.2	644.322	0
164321	SCHEMBL8916451			C20H22O2	CC1=C(C(CCC1)(C)C)C=CC#CC2=CC=C(C=C2)C(=O)O	BNVDMMYUHOFRII-UHFFFAOYSA-N	No	5	294.162	0
55101	3,3-DICHLOROPROPANOL			C3H6Cl2O	C(CO)C(Cl)Cl	PUNGDGIPJMLONU-UHFFFAOYSA-N	No	1.2	127.98	0
17903	5273-86-9			C12H16O3	CC=CC1=CC(=C(C=C1OC)OC)OC	RKFAZBXYICVSKP-UHFFFAOYSA-N	No	3	208.11	0
182416	54397-84-1			C17H28O3	CCCCCC(C=CC=CCC=CCCCC(=O)O)O	KUKJHGXXZWHSBG-INIZCTEOSA-N	No	4.1	280.204	0
101938	ZINC1565470			C30H27N2S2+	CCN1C(=CC(=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)C)SC5=C1C6=CC=CC=C6C=C5	CDUZMYHPBLVJHK-UHFFFAOYSA-N	No	9.4	479.162	1
123650	Tos-gly-pro-arg-pna			C26H34N8O7S	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]	VYLJFJGMPYBPMN-VXKWHMMOSA-N	No	0.6	602.227	0
456602	A-155704			C31H41N5O5S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(C)C	OJTBFHWZCSRSGP-VNNZRSTGSA-N	No	4.3	595.283	0
62504	Ditran JB 318			C21H25NO3	CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	OJYOTLHNSMYONM-UHFFFAOYSA-N	No	3.6	339.183	0
74151	N,N-Diethylglycine	C16647		C6H13NO2	CCN(CC)CC(=O)O	SGXDXUYKISDCAZ-UHFFFAOYSA-N	No	-1.7	131.095	0
5249	AC1L1JXI			C27H30O6	CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C	GFWRVVCDTLRWPK-UHFFFAOYSA-N	No	6.2	450.204	0
75659	Hexyl isocyanate			C7H13NO	CCCCCCN=C=O	ANJPRQPHZGHVQB-UHFFFAOYSA-N	No	3.3	127.1	0
7797	ETHYL HEPTANOATE		HMDB0000798	C9H18O2	CCCCCCC(=O)OCC	TVQGDYNRXLTQAP-UHFFFAOYSA-N	No	2.9	158.131	0
180624	95120-07-3		HMDB0029756	C9H14N2O5	CC(=O)C1=NC=C(N1)C(C(C(CO)O)O)O	CQSIXFHVGKMLGQ-UHFFFAOYSA-N	No	-2.7	230.09	0
112001	2,3-Dihydroxypropyl acrylate			C6H10O4	C=CC(=O)OCC(CO)O	OWPUOLBODXJOKH-UHFFFAOYSA-N	No	-0.7	146.058	0
482954	165315-24-2			C37H46N6O5S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(C)CC4=CSC(=N4)C5CC5	SGKISNUYKPQMNU-XGKFQTDJSA-N	No	5.5	718.297	0
62510	4,5-DIMETHYLTHIAZOLE		HMDB0032976	C5H7NS	CC1=C(SC=N1)C	UWSONZCNXUSTKW-UHFFFAOYSA-N	No	1.8	113.03	0
193456	N-Acetylgalactosamine 6-sulfate		HMDB0000841	C8H15NO9S	CC(=O)NC(C=O)C(C(C(COS(=O)(=O)O)O)O)O	NHZWETQZLORZIR-OSMVPFSASA-N	No	-3.8	301.047	0
111037	ALPHA-TERPINYL ACETATE	C12300	HMDB0032051	C12H20O2	CC1=CCC(CC1)C(C)(C)OC(=O)C	IGODOXYLBBXFDW-UHFFFAOYSA-N	No	2.4	196.146	0
456565	AC1L9V5N			C14H16ClNO2	C=C(CN1CCOCC1)C(=O)C2=CC=C(C=C2)Cl	JLSLSMJRQKGINK-UHFFFAOYSA-N	No	2.3	265.087	0
478831	MDL 101028			C28H26N4O8S2	CC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C3=C(C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C)S(=O)(=O)O)S(=O)(=O)O	MWLHELSXXMYURF-UHFFFAOYSA-N	No	2.9	610.119	0
155366	(R)-(-)-benoxaprofen			C16H12ClNO3	CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C(=O)O	MITFXPHMIHQXPI-SECBINFHSA-N	No	4.1	301.051	0
440959	4-Methyl-L-glutamate	C06234		C6H11NO4	CC(CC(C(=O)O)N)C(=O)O	KRKRAOXTGDJWNI-BKLSDQPFSA-N	No	-2.9	161.069	0
185394	(R)-(+)-Carvedilol			C24H26N2O4	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	OGHNVEJMJSYVRP-QGZVFWFLSA-N	No	4.2	406.189	0
441460	9S,10R-dihydroxy-stearic acid			C18H36O4	CCCCCCCCC(C(CCCCCCCC(=O)O)O)O	VACHUYIREGFMSP-SJORKVTESA-N	No	5.1	316.261	0
300160	1-(Pyridin-3-yl)butane-1,3-dione			C9H9NO2	CC(=O)CC(=O)C1=CN=CC=C1	OVPXWZQQDUKDFN-UHFFFAOYSA-N	No	0.3	163.063	0
452193	N(CH2COAZT)morpholine			C16H22N6O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CN3CCOCC3)N=[N+]=[N-]	VUDHUKKUITYNHN-YNEHKIRRSA-N	No	0.3	394.16	0
165791	Lanthanum chloride heptahydrate			Cl3H14LaO7	O.O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[La+3]	FDFPDGIMPRFRJP-UHFFFAOYSA-K	Yes	NA	369.887	0
27454	Myofedrin			C19H23NO3	CC(C(C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC	GDYUVHBMFVMBAF-UHFFFAOYSA-N	No	2.4	313.168	0
451374	84472-89-9			C9H12N6O3	C1C(C(OC1N2C=CC(=NC2=O)N)CO)N=[N+]=[N-]	YIEFKLOVIROQIL-SHYZEUOFSA-N	No	-0.6	252.097	0
378868	3,4-dihydroxy-3-methylbutanoic acid			C5H10O4	CC(CC(=O)O)(CO)O	CIJRBLJATSUYTM-UHFFFAOYSA-N	No	-1.4	134.058	0
137466	methoxysilane			CH6OSi	CO[SiH3]	ARYZCSRUUPFYMY-UHFFFAOYSA-N	No	NA	62.019	0
466228	AC1LAD72			C40H55N9O6S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CSC(=N3)N)O)O)NC(=O)N(C)CC4=CSC=N4	STVNKKOOXDKKFM-NSSWZTFYSA-N	No	3.9	821.372	0
122716	ACTINOMYCIN C2			C63H88N12O16	CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N)C)C(C)C)C)C	QCXJFISCRQIYID-UHFFFAOYSA-N	No	4.1	1268.644	0
118390	Methyl 2-methoxy-5-sulfamoylbenzoate			C9H11NO5S	COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)OC	MKDYDRQLKPGNNU-UHFFFAOYSA-N	No	0.6	245.036	0
15173	O-METHOXYCINNAMALDEHYDE			C10H10O2	COC1=CC=CC=C1C=CC=O	KKVZAVRSVHUSPL-UHFFFAOYSA-N	No	1.7	162.068	0
156323	1-Propanaminium, N,N,N-trimethyl-3-[(1-oxo-2-propenyl)amino]-			C9H19N2O+	C[N+](C)(C)CCCNC(=O)C=C	RUACIFFMSHZUKZ-UHFFFAOYSA-O	No	0.5	171.15	1
97778	2-Methylbutanamide			C5H11NO	CCC(C)C(=O)N	XUXJHBAJZQREDB-UHFFFAOYSA-N	No	0.5	101.084	0
45	Tartronic acid	C02287	HMDB0035227	C3H4O5	C(C(=O)O)(C(=O)O)O	ROBFUDYVXSDBQM-UHFFFAOYSA-N	No	-1.1	120.006	0
341040	2-(dimethylaminomethyl)-1-phenyl-prop-2-en-1-one			C12H15NO	CN(C)CC(=C)C(=O)C1=CC=CC=C1	AWGQYDRZMTZRRG-UHFFFAOYSA-N	No	2	189.115	0
120168	71-98-7			C8H15Cl2O4P	CCCOP(=O)(OCCC)OC=C(Cl)Cl	OBUPKOWLJDGPFA-UHFFFAOYSA-N	No	3.2	276.009	0
9740	CYANOACETIC ACID			C3H3NO2	C(C#N)C(=O)O	MLIREBYILWEBDM-UHFFFAOYSA-N	No	-0.8	85.016	0
163790	108708-22-1			C12H14N4O8	C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCC(C(C(C(C=O)O)O)O)O	DEPMSUUWSGUYKQ-IWXIMVSXSA-N	No	-1.4	342.081	0
184304	1,2,3,4-Tetrahydrochrysene			C18H16	C1CCC2=C(C1)C=CC3=C2C=CC4=CC=CC=C43	YMLBMIKSAYQNNI-UHFFFAOYSA-N	No	5.8	232.125	0
450430	705924-36-3			C4H6O6S	C(C(=O)O)(O)SC(C(=O)O)O	GKKDCVYTLFTCSA-UHFFFAOYSA-N	No	-1	181.989	0
75244	1-Naphthamide			C11H9NO	C1=CC=C2C(=C1)C=CC=C2C(=O)N	RMHJJUOPOWPRBP-UHFFFAOYSA-N	No	2.4	171.068	0
443661	NA			C44H70O9	CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC=CC(=CC(C(CC(C)O)O)O)C)C)C)C(C)CC(=CC(C)C(CC(C)O)O)C)C	WKTLNJXZVDLRTJ-MFQPTTHLSA-N	No	8.7	742.502	0
439569	(-)-Borneol	C01766		C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-CCNFQMFXSA-N	No	2.7	154.136	0
259992	Resibufogenin			C24H32O4	CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O	ATLJNLYIJOCWJE-UHFFFAOYSA-N	No	3.7	384.23	0
13764	DSSTox_CID_25343			C12H9N3O5	C1=CC(=CC=C1C(=O)NN=CC2=CC=C(O2)[N+](=O)[O-])O	YCWSUKQGVSGXJO-UHFFFAOYSA-N	No	2.1	275.054	0
9737	2-Fluoroethanol			C2H5FO	C(CF)O	GGDYAKVUZMZKRV-UHFFFAOYSA-N	No	-0.8	64.032	0
232706	AC1L5OHF			C30H36O9	CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(C4OC(=O)C)C(C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C	NHOIBRJOQAYBJT-UHFFFAOYSA-N	No	2.3	540.236	0
471092	NSC659922			C21H32BrN5O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCBr)N=[N+]=[N-]	XPEDGYVKVRCIFP-RCCFBDPRSA-N	No	5.1	513.159	0
135204	SCHEMBL1374447			C22H32O3	CCCCCCCCC(C=CC=CC=CC=CC=CC=CC(=O)O)O	RLCOKXQEBHOCJC-UHFFFAOYSA-N	No	6.6	344.235	0
138754	tri(propan-2-yl)silane			C9H22Si	CC(C)[SiH](C(C)C)C(C)C	YDJXDYKQMRNUSA-UHFFFAOYSA-N	No	NA	158.149	0
151391	D-Glucosylurea			C7H14N2O6	C(C1C(C(C(C(O1)NC(=O)N)O)O)O)O	FKWQEFWENKGUGF-GASJEMHNSA-N	No	-2.1	222.085	0
150572	2H-Furo(2,3-h)-1-benzopyran-2-one, 6,8,9-trimethyl-			C14H12O3	CC1=C2C(=C3C(=C1)C=CC(=O)O3)C(=C(O2)C)C	QDAPMZLOJQVWSW-UHFFFAOYSA-N	No	3.3	228.079	0
469662	CHEMBL325900			C35H48N6O7S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CS3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	ASYGQLSJYNDTKH-XFTNXAEASA-N	No	5.3	696.331	0
18521	3185-99-7			C8H10O2S	CC1=CC=C(C=C1)S(=O)(=O)C	YYDNBUBMBZRNQQ-UHFFFAOYSA-N	No	2.2	170.04	0
12755	1-Methyl-2-pyridone			C6H7NO	CN1C=CC=CC1=O	DVVGIUUJYPYENY-UHFFFAOYSA-N	No	-0.2	109.053	0
2687	Tbhpbo			C14H21N3O3	CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O	UMQUQWCJKFOUGV-UHFFFAOYSA-N	No	0.5	279.158	0
132822	Boc-phe-leu-phe-leu-phe			C44H59N5O8	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C	NGNZQSPFQJCBJQ-LTLCPEALSA-N	No	6.6	785.436	0
22812	2,4-Dichlorophenyl acetate			C8H6Cl2O2	CC(=O)OC1=C(C=C(C=C1)Cl)Cl	KGXUYVOKSRCTEK-UHFFFAOYSA-N	No	2.8	203.974	0
185666	2,4-Hexadecadienoic acid			C16H28O2	CCCCCCCCCCCC=CC=CC(=O)O	OOJGMLFHAQOYIL-UHFFFAOYSA-N	No	6.6	252.209	0
253298	Tetrahydrofurfurylamine			C5H11NO	C1CC(OC1)CN	YNOGYQAEJGADFJ-UHFFFAOYSA-N	No	-0.3	101.084	0
93732	4-Decenoic acid			C10H18O2	CCCCCC=CCCC(=O)O	XKZKQTCECFWKBN-UHFFFAOYSA-N	No	3.1	170.131	0
464400	AAG144			C18H26N4O3	C1CCCC(CC1)NC2=C3C(=NC=C2)N(C=N3)C4CC(C(O4)CO)O	YKCUGFGVEQMOFA-ARFHVFGLSA-N	No	2.8	346.2	0
198253	45521-09-3			C4H7NO2S	C1C(NCS1)C(=O)O	DZLNHFMRPBPULJ-GSVOUGTGSA-N	No	-2.3	133.02	0
170633	42340-98-7			C13H11NO	CC(C1=CC=CC2=CC=CC=C21)N=C=O	GONOHGQPZFXJOJ-SNVBAGLBSA-N	No	4.5	197.084	0
3640	11,17,21-Trihydroxypregn-4-ene-3,20-dione			C21H30O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	JYGXADMDTFJGBT-UHFFFAOYSA-N	No	1.6	362.209	0
20064	Ethyl carbazate			C3H8N2O2	CCOC(=O)NN	VYSYZMNJHYOXGN-UHFFFAOYSA-N	No	-0.4	104.059	0
130782	7-Chloro-4-nitrobenzofuran			C8H4ClNO3	C1=CC(=C2C(=C1[N+](=O)[O-])C=CO2)Cl	XSJMKWLQLBGJSJ-UHFFFAOYSA-N	No	2.8	196.988	0
473004	AC1LAQ70			C25H31N3O4S	CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)O	KZHAXWIAOHXNCH-ACRUOGEOSA-N	No	3	469.204	0
138592	5807-64-7			C16H14O4	COC(=O)C1=CC=CC=C1C2=CC=CC=C2C(=O)OC	CGTYPNOFVGYUED-UHFFFAOYSA-N	No	2.7	270.089	0
114827	177317-28-1			C8H11NO4	C1CC(C2C1C2C(=O)O)(C(=O)O)N	VTAARTQTOOYTES-UHFFFAOYSA-N	No	-3.2	185.069	0
37269	Asperentin			C16H20O5	CC1CCCC(O1)CC2CC3=CC(=CC(=C3C(=O)O2)O)O	WOMKDMUZNBFXKG-UHFFFAOYSA-N	No	3.3	292.131	0
124880	3-Butenyl-(3-hydroxypropyl)nitrosamine			C7H14N2O2	C=CCCN(CCCO)N=O	WPMAZWQMHMPBSL-UHFFFAOYSA-N	No	1	158.106	0
123642	Lofentanil			C25H32N2O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2C)CCC3=CC=CC=C3)C(=O)OC	IMYHGORQCPYVBZ-UHFFFAOYSA-N	No	4.2	408.241	0
189711	UNII-UT87RB8I1V			C20H25N3O2	CN1CCC2(CCN3CCC4=C(C3C2)OC5=CC=CC=C45)N(C1=O)C	JRDUBBHIPPPSLP-OXJNMPFZSA-N	No	2.3	339.195	0
112970	5-Dodecen-1-ol, (5E)-			C12H24O	CCCCCCC=CCCCCO	OTJWLIMIKGBSSN-UHFFFAOYSA-N	No	4.2	184.183	0
1328	1,3-Diethyl-8-phenylxanthine			C15H16N4O2	CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=CC=C3	LVSWNSHUTPWCNF-UHFFFAOYSA-N	No	2.9	284.127	0
461967	AC1LA56R			C39H47N7O8	CC(C)C(C(=O)NN(CC1=CC=C(C=C1)OC)CC(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)NC(=O)OC	FRIPPNBCKDHEHW-TUCRWICHSA-N	No	3.6	741.349	0
92768	Thermopsine			C15H20N2O	C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O	FQEQMASDZFXSJI-UHFFFAOYSA-N	No	1.6	244.158	0
173954	SCHEMBL434930			C20H20O6	COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O	PGLIMMMHQDNVRS-UHFFFAOYSA-N	No	3.6	356.126	0
87014	2-(Hydroxymethyl)anthraquinone	C10354		C15H10O3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CO	JYKHAJGLEVKEAA-UHFFFAOYSA-N	No	2.7	238.063	0
70254	1,3-Dithiole-2-thione			C3H2S3	C1=CSC(=S)S1	WYKJWNVWJOKVQP-UHFFFAOYSA-N	No	2	133.932	0
493459	CHEMBL46944			C23H25N3O4	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)NCC4=CC=CC=C4	JZZWFYWDMOGVBG-FFZOFVMBSA-N	No	3.3	407.185	0
471599	AC1LANGX			C38H45N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=C(C=C4)OC	NGQKDHYHLZRDDS-TUCRWICHSA-N	No	5.3	683.332	0
317196	AC1L7VGH			C13H14O2	CC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C	UVYUUQGGBNKRFU-UHFFFAOYSA-N	No	2.9	202.099	0
467993	CHEMBL113943			C37H50N6O7	CCOC(=O)NC(C(C)C)C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=N2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)OC)O	TYMKNDASUSQXAT-YRCZKMHPSA-N	No	5.2	690.374	0
14121	Vanillylidene acetone			C11H12O3	CC(=O)C=CC1=CC(=C(C=C1)O)OC	AFWKBSMFXWNGRE-UHFFFAOYSA-N	No	1.7	192.079	0
455598	AC1L9T6B			C10H14N3O7PS	C1C(OC(S1)CO)N2C=CC(=NC2=O)NC(=O)CP(=O)(O)O	AFTJCLDNJCMJSM-BDAKNGLRSA-N	No	-2	351.029	0
247732	Epietiocholanolone		HMDB0000546	C19H30O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O	QGXBDMJGAMFCBF-XRJZGPCZSA-N	No	3.7	290.225	0
131	4'-P-Pantothenate		"HMDB0001016;HMDB0062700"	C9H18NO8P	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O	XHFVGHPGDLDEQO-UHFFFAOYSA-N	No	-2.2	299.077	0
6887	(1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene			C15H24	CC1=CCCC(=C)C2CC(C2CC1)(C)C	NPNUFJAVOOONJE-ZIAGYGMSSA-N	No	4.4	204.188	0
198792	NCGC00253737-01			C20H24N4O4	CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)C=CC3=CC(=C(C=C3)OC)OC)C	IQVRBWUUXZMOPW-UHFFFAOYSA-N	No	2.5	384.18	0
87560	2-Propylpentanal			C8H16O	CCCC(CCC)C=O	BAUHZKXBGXCLBO-UHFFFAOYSA-N	No	2.6	128.12	0
136949	AC1L39MZ			C17H16N2	CN(C)C1=CC=C(C=C1)C=C(C#N)C2=CC=CC=C2	HYAJIHDALOHMPT-UHFFFAOYSA-N	No	3.8	248.131	0
775	2-amino-3-(1h-imidazol-4-yl)propanal		HMDB0012234	C6H9N3O	C1=C(NC=N1)CC(C=O)N	VYOIELONWKIZJS-UHFFFAOYSA-N	No	-1	139.075	0
77074	Food Blue 3			C27H33N2O7S2+	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)O)O	DHAHKSQXIXFZJB-UHFFFAOYSA-O	No	3.8	561.173	1
77547	Ethyl 3,4-dihydroxybenzoate			C9H10O4	CCOC(=O)C1=CC(=C(C=C1)O)O	KBPUBCVJHFXPOC-UHFFFAOYSA-N	No	1.8	182.058	0
473016	AC1LAQ80			C27H35N3O5S	CC1=CC(=CC=C1)OCC(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O	ZCJCABOMUKILOY-FIXSFTCYSA-N	No	3.4	513.23	0
452455	CHEMBL48565			C44H54N4O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4	TZRRVSCDIPHXHN-BYAJYZPISA-N	No	6.9	766.394	0
451499	5'-acetyl-D4T			C12H14N2O5	CC1=CN(C(=O)NC1=O)C2C=CC(O2)COC(=O)C	QIDSTUDQCSMSKL-VHSXEESVSA-N	No	-0.2	266.09	0
166480	75980-60-8			C22H21O2P	CC1=CC(=C(C(=C1)C)C(=O)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)C	VFHVQBAGLAREND-UHFFFAOYSA-N	No	5	348.128	0
119074	24-Ethylidenecholesterol			C29H48O	CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	OSELKOCHBMDKEJ-VEVYEIKRSA-N	No	8.9	412.371	0
150238	9-Amino-N-[3-(Dimethylamino)Propyl]Acridine-4-Carboxamide			C19H22N4O	CN(C)CCCNC(=O)C1=CC=CC2=C(C3=CC=CC=C3N=C21)N	VNWAULKXOPRJEL-UHFFFAOYSA-N	No	2.5	322.179	0
79746	2-(3,4-Dimethoxyphenyl)acetamide			C10H13NO3	COC1=C(C=C(C=C1)CC(=O)N)OC	CUWOZWFDSYIYHL-UHFFFAOYSA-N	No	0.3	195.09	0
230995	3-(4-methoxyphenyl)prop-2-enal			C10H10O2	COC1=CC=C(C=C1)C=CC=O	AXCXHFKZHDEKTP-UHFFFAOYSA-N	No	1.8	162.068	0
123077	1-Anthrol			C14H10O	C1=CC=C2C=C3C(=CC2=C1)C=CC=C3O	MUVQKFGNPGZBII-UHFFFAOYSA-N	No	4.1	194.073	0
477019	GM193663			C29H42O7	CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5CC6C(C(O5)C)OC(O6)(C)C	YIJXUKFDZCRZIC-PUEHRTJOSA-N	No	3.5	502.293	0
7376	3-(Trifluoromethyl)phenol			C7H5F3O	C1=CC(=CC(=C1)O)C(F)(F)F	UGEJOEBBMPOJMT-UHFFFAOYSA-N	No	3	162.029	0
161853	N-Chloroglycine			C2H4ClNO2	C(C(=O)O)NCl	YKCPTPSKQFNDHL-UHFFFAOYSA-N	No	-2.6	108.993	0
466193	AC1LAD4K			C46H62N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CCC3=CC=CC=N3)O)O)NC(=O)N(C)CCC4=CC=CC=N4	ALUYKRIZHOPUSY-NLHFRIPESA-N	No	5	822.479	0
460207	161277-28-7			C44H55N5O7	CC(C)C(C(=O)NCC1=CC=CC=C1)NC(=O)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=C(C=C4)OC	PTUDGEXQSRHGJV-PLXHNDKISA-N	No	6.2	765.41	0
15266	2-METHYLHEXADECANE			C17H36	CCCCCCCCCCCCCCC(C)C	FNWWOHKUXFTKGN-UHFFFAOYSA-N	No	9.1	240.282	0
145787	quinoline-2-carboxamide			C10H8N2O	C1=CC=C2C(=C1)C=CC(=N2)C(=O)N	ZEXKKIXCRDTKBF-UHFFFAOYSA-N	No	1	172.064	0
101744	CINCHONIDINE			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-KODHJQJWSA-N	No	2.7	294.173	0
451593	Dioxolane-THYMINE			C9H12N2O5	CC1=CN(C(=O)NC1=O)C2COC(O2)CO	BCAWWPAPHSAUQZ-RNFRBKRXSA-N	No	-2.4	228.075	0
477574	AC1L9X5W			C10H16N2O4S	CC(C)(C)OC(=O)CNC(=O)C1CSC(=O)N1	VVTHCPOQCSJGMQ-LURJTMIESA-N	No	0.5	260.083	0
169730	Dichloromethanol			CH2Cl2O	C(O)(Cl)Cl	GJYVZUKSNFSLCL-UHFFFAOYSA-N	No	1	99.948	0
367199	ethyl 3-[4-(dimethylamino)phenyl]prop-2-enoate			C13H17NO2	CCOC(=O)C=CC1=CC=C(C=C1)N(C)C	MNUCAAWKJBVDCA-UHFFFAOYSA-N	No	3.1	219.126	0
473022	AC1LAQ8I			C30H33N3O5S	CC1=CC=CC=C1CNC(=O)C2CSCN2C(=O)C(C(CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O	MMCLAFJWSPFWJN-KLJDGLGGSA-N	No	3.9	547.214	0
31251	ETHYL NONANOATE		HMDB0040193	C11H22O2	CCCCCCCCC(=O)OCC	BYEVBITUADOIGY-UHFFFAOYSA-N	No	4	186.162	0
261491	alpha-Thujone	C09906	HMDB0036115	C10H16O	CC1C2CC2(CC1=O)C(C)C	USMNOWBWPHYOEA-MRTMQBJTSA-N	No	2.3	152.12	0
461986	AC1LA58C			C35H55N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCC=C)O)NC(=O)OCC=C	WLOJXXSMFDAUPR-ORYMTKCHSA-N	No	6.4	657.41	0
439504	Spectrum2_000027			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-GSDFIKGFSA-N	No	1	915.519	0
94400	Nonadecylbenzene			C25H44	CCCCCCCCCCCCCCCCCCCC1=CC=CC=C1	SHWJJBRTHGGZBE-UHFFFAOYSA-N	No	12.6	344.344	0
65930	AC1Q6FJZ			C29H32N2O6S	CN1C2=CC=CC=C2SC(C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5	RKXVEXUAWGRFNP-UHFFFAOYSA-N	No	5.1	536.198	0
142755	2-Oxohexanal			C6H10O2	CCCCC(=O)C=O	QHOSFZIXOKVGHK-UHFFFAOYSA-N	No	1	114.068	0
8970	Bis(4-methylpentyl) phthalate			C20H30O4	CC(C)CCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C	ALEROMXYYSQFLX-UHFFFAOYSA-N	No	6.3	334.214	0
31657	Vydate			C7H13N3O3S	CNC(=O)ON=C(C(=O)N(C)C)SC	KZAUOCCYDRDERY-UHFFFAOYSA-N	No	-0.5	219.068	0
8316	116-63-2			C10H9NO4S	C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O	RXCMFQDTWCCLBL-UHFFFAOYSA-N	No	0.9	239.025	0
464399	AAG143			C18H25ClN4O3	C1CCCC(CC1)NC2=CC(=NC3=C2N=CN3C4CC(C(O4)CO)O)Cl	NBDWJVSTDQLLBS-SQWLQELKSA-N	No	3.4	380.162	0
15594	2-phenyl-1,3,5-triazine			C9H7N3	C1=CC=C(C=C1)C2=NC=NC=N2	RXELBMYKBFKHSM-UHFFFAOYSA-N	No	1.9	157.064	0
10552	2,3-Dibromopropene			C3H4Br2	C=C(CBr)Br	YMFWYDYJHRGGPF-UHFFFAOYSA-N	No	2.1	199.866	0
69321	(Nitromethyl)benzene			C7H7NO2	C1=CC=C(C=C1)C[N+](=O)[O-]	VLZLOWPYUQHHCG-UHFFFAOYSA-N	No	1.8	137.048	0
8331	BULAN			C16H15Cl2NO2	CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]	SXLBEAVIHFLZQB-UHFFFAOYSA-N	No	5.8	323.048	0
3922	153559-76-3	C15640		C24H29NO2	CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)C3(CC3)C4=NC=C(C=C4)C(=O)O	SLXTWXQUEZSSTJ-UHFFFAOYSA-N	No	6.1	363.22	0
81214	Allyl methanesulfonate			C4H8O3S	CS(=O)(=O)OCC=C	SUDMKGNNRMLBMF-UHFFFAOYSA-N	No	0.3	136.019	0
221014	2381-23-9			C14H7ClO4S	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)Cl	UDFCHANCMRCOQT-UHFFFAOYSA-N	No	2.9	305.975	0
461209	AC1LA3T3			C36H44N6O5S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CSC=N4	YEVPISBEUGTJBP-BBXFGWPUSA-N	No	4.8	672.309	0
40400	AC1L23NL			C29H41NO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O	RMRJXGBAOAMLHD-BHKLSUIZSA-N	No	5	467.304	0
156690	Edonentan			C28H32N4O5S	CC1=C(ON=C1NS(=O)(=O)C2=CC=CC=C2C3=C(C=C(C=C3)C4=NC=CO4)CN(C)C(=O)CC(C)(C)C)C	ORJRYNKVKJAJPY-UHFFFAOYSA-N	No	4.6	536.209	0
2250	XUKUURHRXDUEBC-UHFFFAOYSA-N			C33H35FN2O5	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	XUKUURHRXDUEBC-UHFFFAOYSA-N	No	5	558.253	0
96659	4-Nitrophenyl diphenylphosphinate			C18H14NO4P	C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)OC3=CC=C(C=C3)[N+](=O)[O-]	DQBVHFNRUKVDBD-UHFFFAOYSA-N	No	4.2	339.066	0
67964	2-Fluorobenzamide			C7H6FNO	C1=CC=C(C(=C1)C(=O)N)F	KGGHWIKBOIQEAJ-UHFFFAOYSA-N	No	0.6	139.043	0
20112	4-Hydroxypentan-2-one			C5H10O2	CC(CC(=O)C)O	PCYZZYAEGNVNMH-UHFFFAOYSA-N	No	-0.4	102.068	0
92204	(E)-Methyl 2-((2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyacrylate			C23H30N2O4	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC	LELBFTMXCIIKKX-ALKREAHSSA-N	No	3.4	398.221	0
12370	1-OCTYNE			C8H14	CCCCCCC#C	UMIPWJGWASORKV-UHFFFAOYSA-N	No	3.5	110.11	0
198726	SCHEMBL3667218			C18H23NO3S	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)NC(=O)S2	VMWQYEAAXYPFCW-UHFFFAOYSA-N	No	5.2	333.14	0
18392	2-METHOXYETHYL ACRYLATE			C6H10O3	COCCOC(=O)C=C	HFCUBKYHMMPGBY-UHFFFAOYSA-N	No	0.3	130.063	0
123823	ETOMOXIR			C17H23ClO4	CCOC(=O)C1(CO1)CCCCCCOC2=CC=C(C=C2)Cl	DZLOHEOHWICNIL-UHFFFAOYSA-N	No	4.3	326.128	0
138641	Methylketene			C3H4O	CC=C=O	UYLUJGRCKKSWHS-UHFFFAOYSA-N	No	1.1	56.026	0
97725	6033-32-5			C6H13NO3	C(CCO)CC(C(=O)O)N	OLUWXTFAPJJWPL-YFKPBYRVSA-N	No	-2.8	147.09	0
93829	2,3-dinonylnaphthalene-1-sulfonic Acid			C28H44O3S	CCCCCCCCCC1=CC2=CC=CC=C2C(=C1CCCCCCCCC)S(=O)(=O)O	WDNQRCVBPNOTNV-UHFFFAOYSA-N	No	11.1	460.301	0
460700	4-amino-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one			C9H10FN3O3	C1=CN(C(=O)N=C1N)C2C=C(C(O2)CO)F	MEVXHGRLPDLNHY-XPUUQOCRSA-N	No	-1.8	227.071	0
51574	CHLOZOLINATE	C10979		C13H11Cl2NO5	CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C	IGUYEXXAGBDLLX-UHFFFAOYSA-N	No	2.7	331.001	0
2171	6-{[amino(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid			C16H19N3O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C	LSQZJLSUYDQPKJ-UHFFFAOYSA-N	No	-2	365.105	0
17090	3,7-Dimethylocta-1,6-diene			C10H18	CC(CCC=C(C)C)C=C	FUDNBFMOXDUIIE-UHFFFAOYSA-N	No	4.2	138.141	0
227113	3beta-Acetoxy-5alpha-pregnan-20-one	C15417		C23H36O3	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C	GFHOQCXDABGYAL-POBGKJHXSA-N	No	5.4	360.266	0
466434	AC1LADHT			C9H11F2N3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F	SDUQYLNIPVEERB-JSKYLQRQSA-N	No	-1.5	263.072	0
490585	CHEMBL298789			C20H26N2O4	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C(C)(C)C	UTUGGFICDHIGEE-CWRNSKLLSA-N	No	2.8	358.189	0
71921	D-Glycerophosphocholine			C8H21NO6P+	C[N+](C)(C)CCOP(=O)(O)OCC(CO)O	SUHOQUVVVLNYQR-QMMMGPOBSA-O	No	-2.3	258.111	1
3459	16898-88-7			C27H44O2	CC(=CCCC(=CCCC(=CCCC(=O)OCC=C(C)CCC=C(C)C)C)C)C	ZPACYDRSPFRDHO-UHFFFAOYSA-N	No	9.1	400.334	0
456567	AC1L9V5T			C15H19NO3	COC1=CC=C(C=C1)C(=O)C(=C)CN2CCOCC2	RYJORCANWRPFAD-UHFFFAOYSA-N	No	1.6	261.136	0
16275	CYCLOHEXANECARBOXALDEHYDE			C7H12O	C1CCC(CC1)C=O	KVFDZFBHBWTVID-UHFFFAOYSA-N	No	1.8	112.089	0
74322	1691-99-2			C12H10F17NO3S	CCN(CCO)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	HUFHNYZNTFSKCT-UHFFFAOYSA-N	No	5.1	571.011	0
478735	AC1L9Z91			C20H41O6PS	CCCCCCCCCCCCCCCCSCC(COP(=O)(C(=O)O)O)O	JDNCJWXCTIRIQX-LJQANCHMSA-N	No	6.6	440.236	0
68474	2-Acetylbenzoic acid			C9H8O3	CC(=O)C1=CC=CC=C1C(=O)O	QDAWXRKTSATEOP-UHFFFAOYSA-N	No	0.8	164.047	0
102191	1949-89-9			C6H12O5	C(C=O)C(C(C(CO)O)O)O	VRYALKFFQXWPIH-HSUXUTPPSA-N	No	-2.9	164.068	0
6463	BENZILIC ACID			C14H12O3	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)O	UKXSKSHDVLQNKG-UHFFFAOYSA-N	No	2.3	228.079	0
127856	152302-33-5			C17H19NO	C1CC(C1)C(=O)NCCC2=CC=CC3=CC=CC=C32	GLXSBZGTGMPDKH-UHFFFAOYSA-N	No	3.7	253.147	0
107748	AC1L32OJ			C13H16Cl2N10O5S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl.C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	GRASNTSYMCINOF-UHFFFAOYSA-N	Yes	NA	526.012	0
482932	165315-01-5			C37H46N6O7S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)OCC4=CSC(=N4)N5CCOCC5	BGDNDPKTTTWGLX-XGKFQTDJSA-N	No	5.4	750.287	0
441867	Neriifolin	C08876		C30H46O8	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O	VPUNMTHWNSJUOG-BAOINKAISA-N	No	2.1	534.319	0
127429	99794-88-4			C22H33NO	CCON=CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	HIMHNTFVMDPYEF-UHFFFAOYSA-N	No	7.2	327.256	0
152932	27469-60-9			C17H18F2N2	C1CN(CCN1)C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F	TTXIFFYPVGWLSE-UHFFFAOYSA-N	No	3	288.144	0
104993	CBDP			C14H13O4P	CC1=CC=CC=C1OP2(=O)OCC3=CC=CC=C3O2	LKQSEFCGKYFESN-UHFFFAOYSA-N	No	3.1	276.055	0
97629	53233-89-9			C5H4ClNO2	C1=C(C(=O)NC=C1Cl)O	AJGLCXBDYCEVIE-UHFFFAOYSA-N	No	0.4	144.993	0
8159	Heptyl acetate		HMDB0031480	C9H18O2	CCCCCCCOC(=O)C	ZCZSIDMEHXZRLG-UHFFFAOYSA-N	No	2.9	158.131	0
486449	4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile			C19H18N6	CC1=CC(=C(C(=C1)C)NC2=NC=NC(=N2)NC3=CC=C(C=C3)C#N)C	SOPKWXMQSHLEKD-UHFFFAOYSA-N	No	4.5	330.159	0
230881	6-methoxycyclohexane-1,2,3,4,5-pentol			C7H14O6	COC1C(C(C(C(C1O)O)O)O)O	DSCFFEYYQKSRSV-UHFFFAOYSA-N	No	-3.2	194.079	0
101977	D-Citronellol	C09849	"HMDB0035093;HMDB0035094"	C10H20O	CC(CCC=C(C)C)CCO	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	No	3.2	156.151	0
51044	Bucindolol hydrochloride	D03170		C22H26ClN3O2	CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O.Cl	NCEAPFRHADKEHP-UHFFFAOYSA-N	Yes	NA	399.171	0
71552	Heptadecanal		HMDB0031039	C17H34O	CCCCCCCCCCCCCCCCC=O	PIYDVAYKYBWPPY-UHFFFAOYSA-N	No	7.6	254.261	0
13090	2-NITROPYRENE	C19476		C16H9NO2	C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)[N+](=O)[O-])C=C2	MAZCGYFIOOIVHE-UHFFFAOYSA-N	No	4.9	247.063	0
471611	AC1LANHX			C38H45N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=C(C=C4)OC	WODDAZXKZGJJCB-TUCRWICHSA-N	No	5.3	683.332	0
28618	alpha-Hydroxy-beta-phenylethylamine			C8H11NO	C1=CC=C(C=C1)CC(N)O	DVPHFCAEZWKFDG-UHFFFAOYSA-N	No	0.8	137.084	0
493465	CHEMBL48421			C26H33N5O5S	CC1C2C(CCN2C(=O)C3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C(=O)NC	BYMIQQAIXXQEHZ-NGXQKHRBSA-N	No	2.7	527.22	0
60026	ent-Nateglinide			C19H27NO3	CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O	OELFLUMRDSZNSF-JCYILVPMSA-N	No	3.2	317.199	0
80424	4,5,6,7-Tetrachlorofluorescein			C20H8Cl4O5	C1=CC2=C(C=C1O)OC3=C(C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)C=CC(=C3)O	QCPFFGGFHNZBEP-UHFFFAOYSA-N	No	5.9	469.91	0
482938	165315-07-1			C37H48N6O6S	CC(C)C1=NC(=CO1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	WTDPAKYOVVTLLX-XGKFQTDJSA-N	No	5.4	704.336	0
492970	AC1LAPY4			C22H20F6N5O4PS	C1=CC=C2C=C(C=CC2=C1)SC3=NC(=NC4=C3N=CN4CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	MUDAUDYOYACMQN-UHFFFAOYSA-N	No	4.7	595.088	0
2437	114333-71-0			C19H22ClNO4	CC(CC1=CC=C(C=C1)OCC(=O)O)NCC(C2=CC(=CC=C2)Cl)O	ZGGNJJJYUVRADP-UHFFFAOYSA-N	No	0.9	363.124	0
93933	58068-97-6			C12H26N2O3Si	CCO[Si](CCCN1CCN=C1)(OCC)OCC	WBUSESIMOZDSHU-UHFFFAOYSA-N	No	NA	274.171	0
439642	Prostanoic acid	C02064		C20H38O2	CCCCCCCCC1CCCC1CCCCCCC(=O)O	WGJJROVFWIXTPA-OALUTQOASA-N	No	8.5	310.287	0
17553	Nip-hapten			C8H6INO5	C1=C(C=C(C(=C1[N+](=O)[O-])O)I)CC(=O)O	KPWFDZXSCIFGNO-UHFFFAOYSA-N	No	2.1	322.929	0
11571	3,5-DICHLOROPHENOL			C6H4Cl2O	C1=C(C=C(C=C1Cl)Cl)O	VPOMSPZBQMDLTM-UHFFFAOYSA-N	No	3.6	161.964	0
70276	o-Toluoyl chloride			C8H7ClO	CC1=CC=CC=C1C(=O)Cl	GPZXFICWCMCQPF-UHFFFAOYSA-N	No	3.4	154.019	0
471089	NSC665356			C28H39N5O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCOC3=CC=CC=C3)N=[N+]=[N-]	YGWNVEZCIFFZHS-ISJGIBHGSA-N	No	6.5	541.29	0
1755	4-OXOSEBACIC ACID			C10H16O5	C(CCC(=O)CCC(=O)O)CCC(=O)O	XTQIBFVBYWIHIP-UHFFFAOYSA-N	No	0.1	216.1	0
76335	3,3-Dimethylbutyraldehyde			C6H12O	CC(C)(C)CC=O	LTNUSYNQZJZUSY-UHFFFAOYSA-N	No	1.4	100.089	0
129297	glutamate-1-semialdehyde	C03741		C5H9NO3	C(CC(=O)O)C(C=O)N	MPUUQNGXJSEWTF-BYPYZUCNSA-N	No	-3.6	131.058	0
235303	1H-Pyrazole-1-carboxamide			C4H5N3O	C1=CN(N=C1)C(=O)N	DVLHGMFTRAFHPR-UHFFFAOYSA-N	No	-0.5	111.043	0
466224	AC1LAD6Q			C42H56N8O6S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CSC=N3)O)O)NC(=O)N(C)CC4=CC=CC=N4	GORWZTCYSZEUSF-KMNHAHIVSA-N	No	4.1	800.404	0
94171	118574-77-9			C40H62	CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C	OVSVTCFNLSGAMM-UHFFFAOYSA-N	No	15.4	542.485	0
15610	METHYL NONADECANOATE			C20H40O2	CCCCCCCCCCCCCCCCCCC(=O)OC	BDXAHSJUDUZLDU-UHFFFAOYSA-N	No	9.5	312.303	0
25796	13236-84-5			C4H6N6O	C(=O)NC1=NC(=NC(=N1)N)N	BPISYIZLDVUTAP-UHFFFAOYSA-N	No	-1.2	154.06	0
17299	9-Methylfluorene			C14H12	CC1C2=CC=CC=C2C3=CC=CC=C13	ZVEJRZRAUYJYCO-UHFFFAOYSA-N	No	3.9	180.094	0
365753	AC1L7RH1			C24H36O5	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C	PCZOHLXUXFIOCF-YFIIEMRGSA-N	No	4.3	404.256	0
66073	N-Propylethylenediamine			C5H14N2	CCCNCCN	CFNHVUGPXZUTRR-UHFFFAOYSA-N	No	-0.3	102.116	0
443932	AC1L9FFC			C47H74O19	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O	OBATZBGFDSVCJD-CPSYTWHUSA-N	No	-0.3	942.482	0
66987	oleoylchloride			C18H33ClO	CCCCCCCCC=CCCCCCCCC(=O)Cl	MLQBTMWHIOYKKC-UHFFFAOYSA-N	No	8.3	300.222	0
19191	AC1L2DMX			C43H49N2O6S2+	CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)C	BDBMLMBYCXNVMC-UHFFFAOYSA-O	No	8.6	753.303	1
136329	2,3-Diazabutadiene			C2H4N2	C=NN=C	NBHLEUNJGNIKRR-UHFFFAOYSA-N	No	3	56.037	0
262961	Allopregnanolone			C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-UHFFFAOYSA-N	No	4.9	318.256	0
18613	(2E,4E)-hexa-2,4-dienedial			C6H6O2	C(=CC=O)C=CC=O	NDCAAPXLWRAESY-UHFFFAOYSA-N	No	0.1	110.037	0
6638	Ethyl p-toluenesulfonate			C9H12O3S	CCOS(=O)(=O)C1=CC=C(C=C1)C	VRZVPALEJCLXPR-UHFFFAOYSA-N	No	1.8	200.051	0
493467	CHEMBL48639			C30H33N5O6S	CC1C2C(CCN2C(=O)C3CCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C6=CC=C(C=C6)[N+](=O)[O-]	FUJNKKUFEJYIOW-YORPTFRRSA-N	No	3.9	591.215	0
36872	BROMOCHLOROPROPANE			C3H6BrCl	CCC(Cl)Br	HYOAGWAIGJXNQH-UHFFFAOYSA-N	No	2.6	155.934	0
75966	Isopropoxybenzene			C9H12O	CC(C)OC1=CC=CC=C1	ZYNMJJNWXVKJJV-UHFFFAOYSA-N	No	2.3	136.089	0
471939	AC1LAO39			C42H52N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CN=CC=C3)O)O)NC(=O)OCC4=CN=CC=C4	ACUNRNHXDMKZIB-AEKIIXOMSA-N	No	4.7	768.385	0
78703	4-(1-Pyrrolidinyl)piperidine			C9H18N2	C1CCN(C1)C2CCNCC2	STWODXDTKGTVCJ-UHFFFAOYSA-N	No	0.9	154.147	0
440643	AC1L99OI			C20H32O4	CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO	JNUUNUQHXIOFDA-LJQANCHMSA-N	No	5.3	336.23	0
393516	ADAM II			C25H26Cl2O8	COC1=C(C=C(C=C1Cl)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC	LSBDJGANJWONSP-UHFFFAOYSA-N	No	5.8	524.1	0
5725	471-05-6			C15H22O	CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C	GIHNTRQPEMKFKO-UHFFFAOYSA-N	No	3.9	218.167	0
244297	Friedlein			C30H50O	CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C	OFMXGFHWLZPCFL-UHFFFAOYSA-N	No	9.8	426.386	0
452195	GluAZT			C15H20N6O7	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C(CCC(=O)O)N)N=[N+]=[N-]	RDUNYDIEPCWJHF-UKKRHICBSA-N	No	-2.7	396.139	0
138198	1,2-Dioxolane			C3H6O2	C1COOC1	SNQXJPARXFUULZ-UHFFFAOYSA-N	No	0.3	74.037	0
101652	1H-Perfluorooctane			C8HF17	C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	KBHBUUBXEQUIMV-UHFFFAOYSA-N	No	6.2	419.981	0
115102	FLEC			C16H13ClO2	CC(C1C2=CC=CC=C2C3=CC=CC=C13)OC(=O)Cl	SFRVOKMRHPQYGE-UHFFFAOYSA-N	No	4.7	272.06	0
174367	Streptococcal polysaccharide Ia group B			C37H62N2O29	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)NC(=O)C)OC4C(C(OC(C4OC5C(C(C(C(O5)CO)O)O)O)CO)O)O)CO)CO)O)O	JTFSWAXKFBZNJE-IXANPYFWSA-N	No	-10.9	998.344	0
177357	NA			C25H27N3O5	CCOC(=O)CN(CC=C)C(=O)C(=CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=N)N)C	PTCNGRBWQCYOSG-UHFFFAOYSA-N	No	3.5	449.195	0
260617	N-Phthalyl isoglutamine			C13H12N2O5	C1=CC=C2C(=C1)C(=O)N(C2=O)C(CCC(=O)O)C(=O)N	CUBMYGDAHSAJPJ-VIFPVBQESA-N	No	-0.3	276.075	0
124844	MBDB			C12H17NO2	CCC(CC1=CC2=C(C=C1)OCO2)NC	USWVWJSAJAEEHQ-UHFFFAOYSA-N	No	2.7	207.126	0
17697	PENTADECANAL	C01948	HMDB0031078	C15H30O	CCCCCCCCCCCCCCC=O	XGQJZNCFDLXSIJ-UHFFFAOYSA-N	No	6.5	226.23	0
450233	CHEBI:61030			C18H32N4O8	C1CN(CCN(CCCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	JVHROZDXPAUZFK-UHFFFAOYSA-N	No	-9.9	432.222	0
16014	FD&C Yellow 5 parent		"HMDB0037722;HMDB0059914"	C16H12N4O9S2	C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O	SXSWSYRFTJDJTA-UHFFFAOYSA-N	No	0.7	468.005	0
466164	AC1LAD2N			C41H50N6O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=N3)O)NC(=O)OCC4=CC=CC=N4	OAMAKWIPEXPXAE-OBRPCXJVSA-N	No	5.4	738.374	0
62495	N-METHYL-3-PIPERIDYL BENZILATE			C20H23NO3	CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	ZBEILXWHVSVDBN-UHFFFAOYSA-N	No	3.2	325.168	0
254141	2-phenylvinylquinoline			C17H13N	C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3C=C2	RLGKSXCGHMXELQ-UHFFFAOYSA-N	No	4.5	231.105	0
479316	Streptomycin & Isoniazid & Pyrazinamide			C32H51N13O14	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.C1=CN=CC=C1C(=O)NN.C1=CN=C(C=N1)C(=O)N	NPUBLKMJACUINW-DEIZBOPUSA-N	Yes	NA	841.368	0
150835	NA			C38H60O2	CCCCCC=CCC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	XJKITIOIYQCXQR-UHFFFAOYSA-N	No	13	548.459	0
421411	Bicyclo[2.2.1]heptan-1-amine			C7H13N	C1CC2(CCC1C2)N	VUFQYRAKSQTZEB-UHFFFAOYSA-N	No	0.8	111.105	0
18230	UNII-521T0J13MA			C9H17NO4	CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	RDHQFKQIGNGIED-QMMMGPOBSA-N	No	0.4	203.116	0
91537	2,2'-Azobis(2,4-dimethylvaleronitrile)			C14H24N4	CC(C)CC(C)(C#N)N=NC(C)(CC(C)C)C#N	WYGWHHGCAGTUCH-UHFFFAOYSA-N	No	4	248.2	0
470163	FP-21399 (*Tetrasodium salt*)			C40H24Cl4N6O16S4	C1=CC(=C(C(=C1)Cl)Cl)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)NC(=O)C7=C(C=C(C=C7)Cl)Cl)O)S(=O)(=O)O	IFTAOXIQWUXBAN-UHFFFAOYSA-N	No	7.5	1113.886	0
477006	6-chloro-4-(phenylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one			C17H10ClF3N2O	C1=CC=C(C=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F	AUCQXBRRUPAGQY-UHFFFAOYSA-N	No	4.2	350.043	0
2183	Linoleylethanolamide			C20H37NO2	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	KQXDGUVSAAQARU-UHFFFAOYSA-N	No	5.6	323.282	0
466210	AC1LAD5K			C46H52N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C3=CC4=CC=CC=C4N3)O)O)NC(=O)C5=CC6=CC=CC=C6N5	JMEJHSVHJMSHQZ-MPZJSRFHSA-N	No	7.3	784.395	0
92959	3-Hydroxy-3-phenylpropanoic acid		HMDB0124925	C9H10O3	C1=CC=C(C=C1)C(CC(=O)O)O	AYOLELPCNDVZKZ-UHFFFAOYSA-N	No	1.1	166.063	0
179672	SCHEMBL565047			C20H32O4	C(CCCCCC=CC=CC=CC=CC(=O)O)CCCCCOO	UWVMHHFKYPAKSK-UHFFFAOYSA-N	No	6.3	336.23	0
238782	5,7-Dihydroxyflavanone		HMDB0030808	C15H12O4	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3	URFCJEUYXNAHFI-UHFFFAOYSA-N	No	2.7	256.074	0
290301	Benzyloxyacetic acid			C9H10O3	C1=CC=C(C=C1)COCC(=O)O	GRZHHTYDZVRPIC-UHFFFAOYSA-N	No	1.2	166.063	0
26983	Dodec-7-en-1-yl acetate			C14H26O2	CCCCC=CCCCCCCOC(=O)C	MUZGQHWTRUVFLG-UHFFFAOYSA-N	No	4.8	226.193	0
473020	AC1LAQ8C			C30H41N3O5S	CCC1=C(C(=CC=C1)CC)OCC(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O	UXIZNKGRWHSJDJ-GNKBHMEESA-N	No	4.6	555.277	0
12247	4-PENTEN-2-OL			C5H10O	CC(CC=C)O	ZHZCYWWNFQUZOR-UHFFFAOYSA-N	No	1.1	86.073	0
466191	AC1LAD4E			C44H58N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CN=CC=C3)O)O)NC(=O)N(C)CC4=CN=CC=C4	BAFXFUOJGBYTOY-QCDOCHIXSA-N	No	4	794.448	0
180559	(R)-(+)-Atenolol			C14H22N2O3	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O	METKIMKYRPQLGS-GFCCVEGCSA-N	No	0.2	266.163	0
147392	Piperazin-1-amine			C4H11N3	C1CN(CCN1)N	IYPZRUYMFDWKSS-UHFFFAOYSA-N	No	-1.1	101.095	0
181517	AC1L496H			C12H8Cl6	C1C2(C3C4C=CC(C3C1(C(=C2Cl)Cl)Cl)C4(Cl)Cl)Cl	NLGCCJWTJCDJIX-UHFFFAOYSA-N	No	4.4	363.873	0
13007	1-Ethylpiperidine			C7H15N	CCN1CCCCC1	HTLZVHNRZJPSMI-UHFFFAOYSA-N	No	2	113.12	0
470549	(4r,5s,6s,7r)-1-[(3-amino-1h-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(2-naphthylmethyl)-1,3-diazepan-2-one			C38H37N5O3	C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC4=CC=CC=C4C=C3)CC5=CC6=C(C=C5)NN=C6N)CC7=CC=CC=C7)O)O	FBPMBHNFBPWKAN-NWJWHWDBSA-N	No	5.8	611.29	0
146986	Acetic acid, (2,3,4-trichlorophenoxy)-			C8H5Cl3O3	C1=CC(=C(C(=C1OCC(=O)O)Cl)Cl)Cl	QMSFHWZMMPPKIR-UHFFFAOYSA-N	No	3.1	253.93	0
439654	(S)-Scoulerine	C02106		C19H21NO4	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O	KNWVMRVOBAFFMH-HNNXBMFYSA-N	No	2.6	327.147	0
451479	AzddClU			C9H10ClN5O4	C1C(C(OC1N2C=C(C(=O)NC2=O)Cl)CO)N=[N+]=[N-]	ZGTVUJJJVGOODR-RRKCRQDMSA-N	No	0.5	287.042	0
189022	2-Amino-2-deoxy-D-glucitol			C6H15NO5	C(C(C(C(C(CO)O)O)O)N)O	FQORWEQXRQVPBZ-SLPGGIOYSA-N	No	-3.4	181.095	0
90942	Ginger Extract 5%			C17H26O4	CCCCCC(CC(=O)CCC1=CC(=C(C=C1)OC)O)O	LPRPIMHDDACJHT-UHFFFAOYSA-N	No	3.1	294.183	0
199405	Cyclopentyl carbamate			C6H11NO2	C1CCC(C1)OC(=O)N	JMFVWNKPLURQMI-UHFFFAOYSA-N	No	0.8	129.079	0
460240	161186-52-3			C45H54ClN7O6	CC(C)C(C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)C(C(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=C(C=C5)Cl	IEDQYRTWHQBMRX-UREOVUFLSA-N	No	6.8	823.382	0
123934	DTAF			C23H12Cl2N4O5	C1=CC2=C(C=C1NC3=NC(=NC(=N3)Cl)Cl)C(=O)OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O	HWQQCFPHXPNXHC-UHFFFAOYSA-N	No	5.3	494.018	0
159749	NA			C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C	PGYAYSRVSAJXTE-HPJQNRMISA-N	No	8.7	600.418	0
128431	TDPO			C30H36N2O18	COCCOCCOCCOC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OC(=O)C(=O)OC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCCOCCOCCOC	XDJYPHQPTUDHFO-UHFFFAOYSA-N	No	2	712.196	0
156514	AC1L4GCF			C21H30O2	CC(=CCCC(=CCCC(C)(C=C)C1=CC(=C(C=C1)O)O)C)C	ZBZZDHDWRSFLAY-UHFFFAOYSA-N	No	7	314.225	0
72387	Thiarubrine D			C13H8OS2	CC#CC1=CC=C(SS1)C#CC#CC2CO2	UNABNUQQYPYJEQ-UHFFFAOYSA-N	No	2.5	244.002	0
118751	1-(2-hydroxyethyl)pyridinium			C7H10NO+	C1=CC=[N+](C=C1)CCO	KGWNHXCBHOVEOM-UHFFFAOYSA-N	No	0.2	124.076	1
132142	138250-72-3			C26H21N3	C1=CC=C2C(=C1)C(=CN2)CC3=C(NC4=CC=CC=C43)CC5=CNC6=CC=CC=C65	MJHVZTDHBWQIMN-UHFFFAOYSA-N	No	6.2	375.174	0
448532	4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE			C16H10Cl2N6O	C1=CC(=C(C(=C1)Cl)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl	NFNNMVVXXITVGD-UHFFFAOYSA-N	No	4.3	372.029	0
464410	AAG137			C16H21ClN4O2	C1CCC(C1)NC2=CC(=NC3=C2N=CN3C4CCC(O4)CO)Cl	XRFJZZAXLCHONA-SMDDNHRTSA-N	No	2.1	336.135	0
15475	oct-3-en-2-one			C8H14O	CCCCC=CC(=O)C	ZCFOBLITZWHNNC-UHFFFAOYSA-N	No	2.3	126.104	0
78715	2-cyanoethyl dihydrogen phosphate			C3H6NO4P	C(COP(=O)(O)O)C#N	NJDPBWLDVFCXNP-UHFFFAOYSA-N	No	-1.9	151.003	0
491087	Nevirapine & Stavudine			C25H26N6O5	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4.CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO	WAESHLYLUVPUOD-JSTCDSMHSA-N	Yes	NA	490.196	0
162204	FR-900098	C17942		C5H12NO5P	CC(=O)N(CCCP(=O)(O)O)O	PKMNDDZSIHLLLI-UHFFFAOYSA-N	No	-2.2	197.045	0
250	21H-Biline-8,12-dipropanoicacid,2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-,(4E)-			C33H36N4O6	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C	BPYKTIZUTYGOLE-UHFFFAOYSA-N	No	2.9	584.263	0
406537	NSC724685			C18H13ClN2O2	COC1=CC=C(C=C1)NC2=C3C(=COC3=NC4=CC=CC=C42)Cl	ILKNZAUKLDAMMV-UHFFFAOYSA-N	No	4.8	324.067	0
151671	Unoprostone isopropyl ester			C25H44O5	CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)OC(C)C)O)O	XXUPXHKCPIKWLR-JLLPCOHGSA-N	No	4.9	424.319	0
467946	CHEMBL442013			C34H46N6O7S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CN=CS3)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	BCSCPTFLLCLSSZ-ZHTHUIBPSA-N	No	4.9	682.315	0
460328	1-[[3-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane			C28H54N8	C1CNCCNCCCN(CCNC1)CC2=CC(=CC=C2)CN3CCCNCCNCCCNCC3	TWROELGOZKDRSL-UHFFFAOYSA-N	No	0	502.447	0
10332	3,4-DIAMINOTOLUENE			C7H10N2	CC1=CC(=C(C=C1)N)N	DGRGLKZMKWPMOH-UHFFFAOYSA-N	No	0.6	122.084	0
13410	4-Chlorophenyl acetate			C8H7ClO2	CC(=O)OC1=CC=C(C=C1)Cl	KEUPLGRNURQXAR-UHFFFAOYSA-N	No	1.8	170.013	0
443262	mannosylglycerate			C9H16O9	C(C1C(C(C(C(O1)OC(CO)C(=O)O)O)O)O)O	DDXCFDOPXBPUJC-WEDYNZIRSA-N	No	-3.1	268.079	0
68717	SCHEMBL10492167			C14H21ClN2O2	COCCCCC(=NOCCN)C1=CC=C(C=C1)Cl	XXPVSQRPGBUFKM-UHFFFAOYSA-N	No	2.4	284.129	0
7388	1,3-Benzenedisulfonic acid			C6H6O6S2	C1=CC(=CC(=C1)S(=O)(=O)O)S(=O)(=O)O	WRUAHXANJKHFIL-UHFFFAOYSA-N	No	-0.2	237.961	0
466211	AC1LAD5N			C47H50N6O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C3=NC4=CC=CC=C4C=C3)O)NC(=O)C5=NC6=CC=CC=C6C=C5	ZIMBKKIFKXTGQN-JGVZUKMSSA-N	No	8.2	778.384	0
68616	2-(3,4-dichlorophenyl)-N-methyl-N-[(2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide			C19H26Cl2N2O	CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	VQLPLYSROCPWFF-QRWMCTBCSA-N	No	4.4	368.142	0
382580	Cycloartenol			C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	ONQRKEUAIJMULO-SPBTXPORSA-N	No	9.8	426.386	0
132136	14-Fluoro-6-thiaheptadecanoic acid			C16H31FO2S	CCCC(CCCCCCCSCCCCC(=O)O)F	WZMTZBLNUCAEPM-UHFFFAOYSA-N	No	5.3	306.203	0
6027	Alpha-d-xylopyranose	"C01394;C02205"		C5H10O5	C1C(C(C(C(O1)O)O)O)O	SRBFZHDQGSBBOR-LECHCGJUSA-N	No	-2.5	150.053	0
108167	Nolpitantium			C37H45Cl2N2O2+	CC(C)OC1=CC=CC(=C1)CC(=O)N2CCCC(C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl	RPDFDSQFBCJTDY-GAQXSTBRSA-N	No	8.4	619.286	1
121839	84494-72-4			C24H36O2	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC	ITNKVODZACVXDS-UHFFFAOYSA-N	No	6.9	356.272	0
461996	AC1LA596			C42H57N9O8	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(=O)NC(C)(C)C.C1CC(OC1CO)N2C=CC(=NC2=O)N	KXFVQSZVTSIJRI-YMNILEOASA-N	Yes	NA	815.433	0
75816	Dodecyl dihydrogen phosphate			C12H27O4P	CCCCCCCCCCCCOP(=O)(O)O	TVACALAUIQMRDF-UHFFFAOYSA-N	No	4	266.165	0
255733	4113-97-7			C6H6N2O4	C1=CN(C(=O)NC1=O)CC(=O)O	ZFNQFXDDQAEAFI-UHFFFAOYSA-N	No	-1.2	170.033	0
188975	4-hydroxybut-2-enoic acid			C4H6O3	C(C=CC(=O)O)O	RMQJECWPWQIIPW-UHFFFAOYSA-N	No	-0.6	102.032	0
88240	19778-85-9			C14H18O6	CC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	HSZUHSXXAOWGQY-UHFFFAOYSA-N	No	2.3	282.11	0
82393	Ethyl 3-cyanopropanoate			C6H9NO2	CCOC(=O)CCC#N	BFSBTNGKMMFQNL-UHFFFAOYSA-N	No	0.1	127.063	0
152319	Boc-Cys-OH			C8H15NO4S	CC(C)(C)OC(=O)NC(CS)C(=O)O	ATVFTGTXIUDKIZ-YFKPBYRVSA-N	No	0.8	221.072	0
467979	CHEMBL324521			C36H48N6O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	VYMKRRDHEOUFPR-YDPTYEFTSA-N	No	4.8	676.358	0
443970	Lefetamine			C16H19N	CN(C)C(CC1=CC=CC=C1)C2=CC=CC=C2	YEJZJVJJPVZXGX-MRXNPFEDSA-N	No	3.7	225.152	0
419209	2-(((2-Mercaptophenyl)imino)methyl)phenol			C13H11NOS	C1=CC=C(C(=C1)C=NC2=CC=CC=C2S)O	RCDKQPLQNRHCGH-UHFFFAOYSA-N	No	3.2	229.056	0
492965	AC1LAPXP			C21H24F6N5O5PS	CCCOC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	DKBDMQZFKKZBFS-UHFFFAOYSA-N	No	4.3	603.114	0
380620	1,6-Heptadiene-3,5-dione, 1,7-bis(2-hydroxyphenyl)-			C19H16O4	C1=CC=C(C(=C1)C=CC(=O)CC(=O)C=CC2=CC=CC=C2O)O	DXORQEWMXKLOAN-UHFFFAOYSA-N	No	3.3	308.105	0
220568	1972-28-7			C6H10N2O4	CCOC(=O)N=NC(=O)OCC	FAMRKDQNMBBFBR-UHFFFAOYSA-N	No	1.7	174.064	0
466221	AC1LAD6H			C48H60N10O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=NC4=CC=CC=C4N3)O)O)NC(=O)N(C)CC5=NC6=CC=CC=C6N5	WUCMTKQJCYDYPR-QNFUPTRUSA-N	No	5.3	872.47	0
6127	UNII-Q26TX1UD0W			C20H24N+	C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C	LCTZPQRFOZKZNK-UHFFFAOYSA-N	No	4.4	278.191	1
471095	NSC657732			C21H32N8O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCN=[N+]=[N-])N=[N+]=[N-]	VNVOIIOPJWKTTC-RCCFBDPRSA-N	No	5.2	476.25	0
439548	D-Mannomethylose	C01684		C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-PQMKYFCFSA-N	No	-2.1	164.068	0
151144	3735-98-6			C9H12NO5P	CCOP(=O)(C)OC1=CC=C(C=C1)[N+](=O)[O-]	BARJAAQSDSOQEY-UHFFFAOYSA-N	No	1.6	245.045	0
461975	AC1LA57F			C32H47N5O7	CC1=CC=C(C=C1)CN(CC(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)C(C(C)C)NC(=O)OC	PYHKJCAASPLTGO-LJWNLINESA-N	No	4.6	613.348	0
65041	03/12/6556	C16245		C6H10O7	C(=O)C(C(C(C(C(=O)O)O)O)O)O	IAJILQKETJEXLJ-QTBDOELSSA-N	No	-2.6	194.043	0
461980	AC1LA57U			C29H43N5O7S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=CS2)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	HVIGCSXDFGCOEP-QORCZRPOSA-N	No	3.9	605.288	0
101122	2-Aminoheptanedioic acid		HMDB0034252	C7H13NO4	C(CCC(=O)O)CC(C(=O)O)N	JUQLUIFNNFIIKC-UHFFFAOYSA-N	No	-2.6	175.084	0
199576	4441-30-9			C7H15NO2	C1COCCN1CCCO	VZKSLWJLGAGPIU-UHFFFAOYSA-N	No	-0.4	145.11	0
33115	NA			C10H16	CC1CC=C(C(=C1C)C)C	KARSRCZLGCSFAZ-UHFFFAOYSA-N	No	2.2	136.125	0
472700	4-methoxy-amprenavir			C26H36N2O7S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC	ZQCWCMLUKDMZGT-ZKMPZPQNSA-N	No	3.5	520.224	0
461572	AC1LA4JF			C40H49N7O13S3	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C	QQYCWZJGYPRESA-JJZKJYLKSA-N	Yes	NA	931.255	0
465711	AC1LAC63			C46H69N5O8S	CCC(C)C(CNC(=O)CCCCC1C2C(CS1)NC(=O)N2)NC(=O)C(C(C)C)C(C(C(CC3CCCCC3)NC(=O)C4=CC=CC=C4OCCOC5=CC=CC=C5)O)O	MAZVDNZUAKBGCS-FGXFIUIYSA-N	No	7	851.487	0
75818	2627-86-3			C8H11N	CC(C1=CC=CC=C1)N	RQEUFEKYXDPUSK-ZETCQYMHSA-N	No	1.2	121.089	0
32329	TILIDINE			C17H23NO2	CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2	WDEFBBTXULIOBB-UHFFFAOYSA-N	No	3.1	273.173	0
12043	2-Chlorofumaric acid			C4H3ClO4	C(=C(C(=O)O)Cl)C(=O)O	ZQHJVIHCDHJVII-UHFFFAOYSA-N	No	0.4	149.972	0
473014	AC1LAQ7U			C26H33N3O5S	CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)COC3=CC=CC=C3)O	JYRALUMTCIVLJG-FUDKSRODSA-N	No	3	499.214	0
99490	AC1L40XN			C54H82O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	UUGXJSBPSRROMU-UHFFFAOYSA-N	No	17.6	794.621	0
128570	2,6,10,14-Hexadecatetraenoic acid, 3,7,11,15-tetramethyl-, (Z,E,E)-			C20H32O2	CC(=CCCC(=CCCC(=CCCC(=CC(=O)O)C)C)C)C	SZNLKILVMCHHSD-UHFFFAOYSA-N	No	6.8	304.24	0
429959	ZINC4096878			C36H40N4O8	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)N4)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O	HQRISRNXSPLHBJ-UHFFFAOYSA-N	No	3	656.285	0
9115	CORONENE	C19375		C24H12	C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7	VPUGDVKSAQVFFS-UHFFFAOYSA-N	No	7.2	300.094	0
122252	(+-)-Duloxetine			C18H19NOS	CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32	ZEUITGRIYCTCEM-UHFFFAOYSA-N	No	4.3	297.119	0
245627	2-hydroxypent-3-enenitrile			C5H7NO	CC=CC(C#N)O	AKXFVHOXDAJSMM-UHFFFAOYSA-N	No	0.4	97.053	0
20913	but-2-enenitrile			C4H5N	CC=CC#N	NKKMVIVFRUYPLQ-UHFFFAOYSA-N	No	0.8	67.042	0
8104	hexa-2,4-dien-1-ol			C6H10O	CC=CC=CCO	MEIRRNXMZYDVDW-UHFFFAOYSA-N	No	1.1	98.073	0
6787	DINONYL PHTHALATE			C26H42O4	CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC	DROMNWUQASBTFM-UHFFFAOYSA-N	No	10.1	418.308	0
314836	1671-85-8			C12H9N5	C1=CC=NC(=C1)C2=NC(=NN2)C3=CC=CC=N3	TUASFNZQWJGIHZ-UHFFFAOYSA-N	No	1.2	223.086	0
473368	2H-1,2,4-benzothiadiazine			C7H6N2S	C1=CC=C2C(=C1)N=CNS2	QRKDOAWSBBGNLE-UHFFFAOYSA-N	No	1.3	150.025	0
61653	2,4,5-Trimethylthiazole		HMDB0033155	C6H9NS	CC1=C(SC(=N1)C)C	BAMPVSWRQZNDQC-UHFFFAOYSA-N	No	2.2	127.046	0
138090	2,6-DIMETHYLBIPHENYL			C14H14	CC1=C(C(=CC=C1)C)C2=CC=CC=C2	BGXRAGCQZCSMOT-UHFFFAOYSA-N	No	4.7	182.11	0
7264	2-Amino-4-methylphenol			C7H9NO	CC1=CC(=C(C=C1)O)N	ZMXYNJXDULEQCK-UHFFFAOYSA-N	No	1.2	123.068	0
133090	SB 223412			C25H22N2O2	CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)O	BIAVGWDGIJKWRM-UHFFFAOYSA-N	No	5.7	382.168	0
1393	ALKYL-LYSOPHOSPHOLIPID			C27H59NO6P+	CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC	MHFRGQHAERHWKZ-UHFFFAOYSA-O	No	7.6	524.408	1
477568	AC1L9X5E			C12H11NO4S	C1C(NC(=O)S1)C(=O)OC(=O)CC2=CC=CC=C2	FZORLQVMFRLPJF-UHFFFAOYSA-N	No	1.6	265.041	0
440069	CBiol_001739			C23H50N2O5P+	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)N)O	JLVSPVFPBBFMBE-XZOQPEGZSA-O	No	2.5	465.346	1
12367	2-NONANOL		HMDB0033916	C9H20O	CCCCCCCC(C)O	NGDNVOAEIVQRFH-UHFFFAOYSA-N	No	3.4	144.151	0
492964	AC1LAPXM			C20H22F6N5O5PS	CCOC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	HNUOJZGUQNVHRY-UHFFFAOYSA-N	No	3.8	589.098	0
75427	(R)-(+)-Citronellal	C09848	"HMDB0035820;HMDB0035842"	C10H18O	CC(CCC=C(C)C)CC=O	NEHNMFOYXAPHSD-SNVBAGLBSA-N	No	3	154.136	0
451656	(R)-Cyclobutyl-A			C11H15N5O2	C1C(C(C1N2C=NC3=C2N=CN=C3N)CO)CO	PYJIWOQTJHPDAK-BWZBUEFSSA-N	No	-1	249.123	0
8202	Methyl cis-9-octadecenoate			C19H36O2	CCCCCCCCC=CCCCCCCCC(=O)OC	QYDYPVFESGNLHU-UHFFFAOYSA-N	No	7.6	296.272	0
110733	1-Cyclohexylethylamine			C8H17N	CC(C1CCCCC1)N	XBWOPGDJMAJJDG-UHFFFAOYSA-N	No	2.1	127.136	0
466166	AC1LAD2T			C42H52N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=N3)O)O)NC(=O)OCC4=CC=CC=N4	HKIRXDARVDUJOP-VKFAWOQLSA-N	No	4.8	768.385	0
189858	CGS-24592			C19H23N2O6P	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(C(=O)NCCC(=O)O)NCP(=O)(O)O	MVRLTBIHUWUGAR-KRWDZBQOSA-N	No	-1.8	406.129	0
466204	AC1LAD5B			C42H56N6O8S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)CCC3=CC=NC=C3)O)O)NS(=O)(=O)CCC4=CC=NC=C4	FYYYKNWQBZKSCA-QCDOCHIXSA-N	No	4.4	836.36	0
122323	S-Farnesyl cysteine			C18H31NO2S	CC(=CCCC(=CCCC(=CCSCC(C(=O)O)N)C)C)C	SYSLNQMKLROGCL-KRWDZBQOSA-N	No	2.5	325.208	0
17810	2,4-Dichloro-1,3,5-triazine			C3HCl2N3	C1=NC(=NC(=N1)Cl)Cl	OMRXVBREYFZQHU-UHFFFAOYSA-N	No	1.9	148.955	0
135264	1,3,5-triazine-2-carboxylic Acid			C4H3N3O2	C1=NC=NC(=N1)C(=O)O	BINQYVWLAWZYPX-UHFFFAOYSA-N	No	-0.2	125.023	0
12732	1-HEXYNE			C6H10	CCCCC#C	CGHIBGNXEGJPQZ-UHFFFAOYSA-N	No	2.4	82.078	0
71028	Adrenoglomerulotropin			C13H16N2O	CC1C2=C(CCN1)C3=C(N2)C=CC(=C3)OC	RDUORFDQRFHYBF-UHFFFAOYSA-N	No	1.9	216.126	0
7415	N,N-DIMETHYLCYCLOHEXYLAMINE			C8H17N	CN(C)C1CCCCC1	SVYKKECYCPFKGB-UHFFFAOYSA-N	No	1.9	127.136	0
157882	82985-35-1			C12H31NO6Si2	CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC	TZZGHGKTHXIOMN-UHFFFAOYSA-N	No	NA	341.169	0
133728	4-Hydroxyequilenin			C18H18O3	CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4O)O	MRSWRSDZIPNFCN-KSSFIOAISA-N	No	3.1	282.126	0
17167	2-Hepten-1-al			C7H12O	CCCCC=CC=O	NDFKTBCGKNOHPJ-UHFFFAOYSA-N	No	2.1	112.089	0
34180	28172-17-0			C19H26O2	CCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O	ZROLHBHDLIHEMS-UHFFFAOYSA-N	No	5.9	286.193	0
455600	[(2S,5R)-5-[2-oxo-4-(phosphonocarbonylamino)pyrimidin-1-yl]-1,3-oxathiolan-2-yl]methoxycarbonylphosphonic acid			C10H13N3O11P2S	C1C(OC(S1)COC(=O)P(=O)(O)O)N2C=CC(=NC2=O)NC(=O)P(=O)(O)O	UKYAQIWVWULHGI-RQJHMYQMSA-N	No	-3.2	444.975	0
471597	AC1LANGR			C37H44N6O6	CC1=CN=C(C=N1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	NFNMKXPLSKDTKL-DYTOPAQESA-N	No	4.4	668.332	0
76176	CC 2			C13H4Cl8N2O	C1=C(C=C(C(=C1Cl)N(C(=O)N(C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl	PQPYGYHIBMHXPC-UHFFFAOYSA-N	No	7.9	487.777	0
439811	PHOSPHONOPYRUVATE	C02798		C3H5O6P	C(C(=O)C(=O)O)P(=O)(O)O	CHDDAVCOAOFSLD-UHFFFAOYSA-N	No	-2.1	167.982	0
210704	hexane-1,3-diol			C6H14O2	CCCC(CCO)O	AVIYEYCFMVPYST-UHFFFAOYSA-N	No	0.5	118.099	0
299006	NSC171446			C21H16	CC1CC2=CC=CC3=CC4=C(C1=C23)C=CC5=CC=CC=C54	JVGJWHQKHATXLD-UHFFFAOYSA-N	No	6.3	268.125	0
25500	Nickel dihydroxide			H4NiO2	O.O.[Ni]	AIBQNUOBCRIENU-UHFFFAOYSA-N	Yes	NA	93.956	0
167799	Ergosta-4,6,8(14),22-tetraen-3-one			C28H40O	CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C	OIMXTYUHMBQQJM-CXZAJWDXSA-N	No	6.8	392.308	0
12626	Heptafluorobutyramide			C4H2F7NO	C(=O)(C(C(C(F)(F)F)(F)F)(F)F)N	FOBJABJCODOMEO-UHFFFAOYSA-N	No	1.6	213.002	0
186114	2(3H)-oxazolone			C3H3NO2	C1=COC(=O)N1	XYVMOLOUBJBNBF-UHFFFAOYSA-N	No	-0.3	85.016	0
461987	AC1LA58F			C45H51N7O8	CC(C)C(C(=O)NN(CC1=CC=C(C=C1)OC)CC(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)NC(=O)OCC5=CC=CC=C5	KJHOFIHBRJXADK-MJSJRNKMSA-N	No	5.1	817.38	0
210830	benzo[d]isoxazol-3-ol			C7H5NO2	C1=CC=C2C(=C1)C(=O)NO2	QLDQYRDCPNBPII-UHFFFAOYSA-N	No	1.1	135.032	0
3457	gca-186			C19H26N2O3	CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC(=CC(=C2)C)C	NVGVZWUORYLPAL-UHFFFAOYSA-N	No	3.3	330.194	0
439379	AC1L978K			C10H19O4P	CC(=CCCC(=CCOP(=O)(O)O)C)C	FFOWJDCTFSWUMJ-UHFFFAOYSA-N	No	1.8	234.102	0
27970	N,N-DIMETHYLHYDROXYLAMINE			C2H7NO	CN(C)O	VMESOKCXSYNAKD-UHFFFAOYSA-N	No	-0.2	61.053	0
71256	Cefuzonam			C16H15N7O5S4	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O	CXHKZHZLDMQGFF-QMTHXVAHSA-N	No	-0.2	513.002	0
490590	CHEMBL297341			C21H26N2O4	CC1C(C1C(=O)N2C3CCN(C3C(C2=O)C)C(=O)OCC4=CC=CC=C4)C	UOZDCCIXXAQPLF-ACSMCJTDSA-N	No	2.8	370.189	0
456348	AC1L9UQC			C20H24N8O7S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]	HBEJEJFEQXNVSX-HNPMAXIBSA-N	Yes	NA	520.149	0
474057	214287-74-8			C13H9F5N2O	CCC#CC1(C2=C(C=CC(=C2F)F)NC(=O)N1)C(F)(F)F	WIMGYVJTHCCHKJ-UHFFFAOYSA-N	No	2.9	304.064	0
604	Hexonic acid			C6H12O7	C(C(C(C(C(C(=O)O)O)O)O)O)O	RGHNJXZEOKUKBD-UHFFFAOYSA-N	No	-3.4	196.058	0
473017	AC1LAQ83			C27H35N3O5S	CC1=CC=C(C=C1)OCC(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O	UPOQLBYNLZAKKI-FIXSFTCYSA-N	No	3.4	513.23	0
40234	2,2',3,4,5,5'-HEXACHLOROBIPHENYL			C12H4Cl6	C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl	UCLKLGIYGBLTSM-UHFFFAOYSA-N	No	7.2	359.841	0
232562	7355-56-8			C16H16N2O2S	CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)NC(=O)C	CAGPEIJHDIGLRU-UHFFFAOYSA-N	No	2.3	300.093	0
17383	nitrilotri-2-ethanol			C6H15NO3	CC(N(C(C)O)C(C)O)O	UKQXHQKJKZJZLZ-UHFFFAOYSA-N	No	-0.2	149.105	0
73403	AC1L2JSV			C21H24O9	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	GKAJCVFOJGXVIA-YMQHIKHWSA-N	No	0.5	420.142	0
461990	AC1LA58O			C39H67N5O11	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCCOCCOC)O)NC(=O)OCCOCCOC	OLBLSEVYAPOMFN-BBACVFHCSA-N	No	4.5	781.484	0
471088	NSC657733			C22H34N8O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCN=[N+]=[N-])N=[N+]=[N-]	AKKBKKBCIYNMMV-IPMKNSEASA-N	No	5.8	490.265	0
478676	CHEMBL41896			C18H17N3O2	CCCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)N	OTRKSFMHOULFTQ-UHFFFAOYSA-N	No	0.5	307.132	0
91131	NSC 89300			C12H14O5	COC1=CC(=C(C=C1C=CC(=O)O)OC)OC	XCEGAEUDHJEYRY-UHFFFAOYSA-N	No	1.8	238.084	0
19846	1-Isopropoxy-2-propanol			C6H14O2	CC(C)OCC(C)O	AFHJYKBGDDJSRR-UHFFFAOYSA-N	No	0.4	118.099	0
467990	CHEMBL333386			C37H50N6O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	VJVDUCVRWNDZEP-RTNMLALUSA-N	No	5.2	690.374	0
150836	NA			C9H13N4O6P	CC1=NC=C(C(=C1O)C=NNC(=O)N)COP(=O)(O)O	CGMJEDXHHYDXER-UHFFFAOYSA-N	No	-2.4	304.057	0
42743	8,9-Dimethylbenz(a)anthracene			C20H16	CC1=C(C2=CC3=C(C=C2C=C1)C4=CC=CC=C4C=C3)C	PYYMVIMLYZWIHJ-UHFFFAOYSA-N	No	6.8	256.125	0
107780	148672-13-3			C29H31N5O3	CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C	YDBCEBYHYKAFRX-UHFFFAOYSA-N	No	4.9	497.243	0
319470	3-aminopyrazin-2-ol			C4H5N3O	C1=CN=C(C(=O)N1)N	KQLHRXQKORXSTC-UHFFFAOYSA-N	No	-1.3	111.043	0
130982	128311-86-4			C17H17N3O3	CC(=O)NCC1CN(C(=O)O1)C2=CC=C(C=C2)C3=CC=NC=C3	ATUSJGSEEOKKNJ-INIZCTEOSA-N	No	1.4	311.127	0
492957	AC1LAPX1			C19H20F6N5O4PS	CC1=CC=CC=C1SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	CEHADZRAYZXQRU-UHFFFAOYSA-N	No	3.8	559.088	0
461237	JM3106			C27H53N9	C1CNCCNCCCN(CCNC1)CC2=NC(=CC=C2)CN3CCCNCCNCCCNCC3	BKJDPXSXCZMISN-UHFFFAOYSA-N	No	-1	503.442	0
8489	1-Chloro-3-nitrobenzene	C19364		C6H4ClNO2	C1=CC(=CC(=C1)Cl)[N+](=O)[O-]	KMAQZIILEGKYQZ-UHFFFAOYSA-N	No	2.5	156.993	0
179866	Asitrilobin B		HMDB0033628	C35H64O7	CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O	XNODZYPOIPVPRF-UHFFFAOYSA-N	No	8.4	596.465	0
473007	AC1LAQ79			C26H33N3O4S	CC1=CC=CC=C1C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O	UYVPMYGVINZDOW-FKBYEOEOSA-N	No	3.3	483.219	0
486407	4-[[4-amino-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile			C19H19N7	CC1=CC(=C(C(=C1)C)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C	UMLZEJREMDUKPX-UHFFFAOYSA-N	No	4.2	345.17	0
16848	3-(3,4-dimethoxyphenyl)acrylic acid			C11H12O4	COC1=C(C=C(C=C1)C=CC(=O)O)OC	HJBWJAPEBGSQPR-UHFFFAOYSA-N	No	1.8	208.074	0
137350	L-647318			C25H42O5	CCC(C)(C)C(=O)OC1CC(CC2C1C(C(CC2)C)CCC3CC(CC(=O)O3)O)C	RCXGNJNDQYAWDC-SPZFCNDCSA-N	No	5.9	422.303	0
164218	126053-71-2			C23H39N9O8S2	CC(=O)NC1CSSC(C(NC(=O)C(NC(=O)CNC(=O)C(N(C1=O)C)CCCN=C(N)N)CC(=O)O)C(=O)N)(C)C	MWLMZCNGBAIZSG-AYMQEEERSA-N	No	-4.1	633.236	0
482928	165314-96-5			C36H45N5O6S2	CC(C)C1=NC(=CS1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	RSJILQQJEHJEPZ-QJANCWQKSA-N	No	6.4	707.281	0
160053	N-allyldecylamine			C13H27N	CCCCCCCCCCNCC=C	USGYNNGHZHARJS-UHFFFAOYSA-N	No	4.9	197.214	0
473013	AC1LAQ7R			C29H39N3O5S	CCC1=C(C=CC=C1O)C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSC(C3C(=O)NC(C)(C)C)(C)C)O	POTILZIEQCOPAG-OEMFJLHTSA-N	No	4	541.261	0
132525	142975-81-3			C21H10Cl2O7	C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=CC(=C(C=C4OC5=CC(=C(C=C35)Cl)O)O)Cl	JGZVUTYDEVUNMK-UHFFFAOYSA-N	No	4.2	443.98	0
492959	AC1LAPX7			C21H24F6N5O4PS	CC(C)C1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	PSANGLKPOILXHX-UHFFFAOYSA-N	No	4.6	587.119	0
251275	4-hydroxydecan-2-one			C10H20O2	CCCCCCC(CC(=O)C)O	RXHDNXZELWCLRL-UHFFFAOYSA-N	No	2.1	172.146	0
18369	METHYL PHENYL SULFONE			C7H8O2S	CS(=O)(=O)C1=CC=CC=C1	JCDWETOKTFWTHA-UHFFFAOYSA-N	No	0.5	156.025	0
96117	Dotriacontanol			C32H66O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	QOEHNLSDMADWEF-UHFFFAOYSA-N	No	16	466.511	0
471099	NSC654956			C24H39N5O5	CCCCCCCCCCCCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]	SQIFCDIVHNIOHD-PWRODBHTSA-N	No	6.9	477.295	0
490599	CHEMBL48562			C17H23N2O6P	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)P(=O)(OC)OC	DFVOJHWDGTUIOJ-AEGPPILISA-N	No	1.1	382.129	0
445569	alpha-Kdo			C8H14O8	C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)O	NNLZBVFSCVTSLA-HXUQBWEZSA-N	No	-2.8	238.069	0
22916	2786-71-2			C20H14N2O5S	C1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O	OPBOOIFXQHPAPJ-UHFFFAOYSA-N	No	3.6	394.062	0
495627	NSC663607			C23H37FN2O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCOC)F	IRYNVQBDHKBTAU-XUVXKRRUSA-N	No	4.4	456.264	0
466215	AC1LAD5Z			C40H54N8O6S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CSC=N3)O)O)NC(=O)N(C)CC4=CSC=N4	YVDASKDJCJEOIG-LVFSXKNOSA-N	No	4.2	806.361	0
20177	Glycine, anhydride			C4H8N2O3	C(C(=O)OC(=O)CN)N	YTMCUIACOKRXQA-UHFFFAOYSA-N	No	-1.9	132.053	0
92096	AC1L3NEP			C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C	SZCBXWMUOPQSOX-PUJYBPSASA-N	No	9.8	600.418	0
466184	AC1LAD3T			C43H54N6O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)CCC3=CC=CC=N3)O)NC(=O)CCC4=CC=CC=N4	AIJDHPXDBFALDV-ZZHFZPARSA-N	No	5.4	734.416	0
464372	Lasinavir			C35H53N3O9	CC(C)C(C(=O)NCCOC)NC(=O)C(CC1=C(C(=C(C=C1)OC)OC)OC)CC(C(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O	BEUUJDAEPJZWHM-COROXYKFSA-N	No	4.4	659.378	0
20890	18030-97-2			C5H13N5	CC(C)N=C(N)N=C(N)N	UBBHRFLEDZWRNR-UHFFFAOYSA-N	No	-1.1	143.117	0
1440	15-hydroperoxyicosa-5,8,11,13-tetraenoic acid			C20H32O4	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OO	BFWYTORDSFIVKP-UHFFFAOYSA-N	No	5.1	336.23	0
35766	hygromycin b			C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-KPBUCVLVSA-N	No	-6.6	527.233	0
1977	acea			C22H36ClNO	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCl	SCJNCDSAIRBRIA-UHFFFAOYSA-N	No	6.6	365.249	0
5876	fluprednisolone	"C14618;D04227"		C21H27FO5	CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)F)O	MYYIMZRZXIQBGI-HVIRSNARSA-N	No	1.4	378.184	0
192162	Phosphovanillin			C8H9O6P	COC1=C(C=CC(=C1)C=O)OP(=O)(O)O	GSWZGTLWVRFGIJ-UHFFFAOYSA-N	No	-0.3	232.014	0
73394	1,2-Propanediol, 3-(9-octadecenyloxy)-			C21H42O3	CCCCCCCCC=CCCCCCCCCOCC(CO)O	NRWMBHYHFFGEEC-UHFFFAOYSA-N	No	6.7	342.313	0
38015	2,3,3',4',6-PENTACHLOROBIPHENYL			C12H5Cl5	C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl	ARXHIJMGSIYYRZ-UHFFFAOYSA-N	No	6.6	325.88	0
492966	AC1LAPXS			C21H24F6N5O5PS	CC(C)OC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	JRPGEIHUAYYKFJ-UHFFFAOYSA-N	No	4.2	603.114	0
219	2-amino-3-oxobutanoic acid	C03214		C4H7NO3	CC(=O)C(C(=O)O)N	SAUCHDKDCUROAO-UHFFFAOYSA-N	No	-3.4	117.043	0
69302	3-n-Propylphenol			C9H12O	CCCC1=CC(=CC=C1)O	MPWGZBWDLMDIHO-UHFFFAOYSA-N	No	2.9	136.089	0
446018	gemsa			C7H13N3O4S	C(CSC(CC(=O)O)C(=O)O)N=C(N)N	VKVCLXDFOQQABP-BYPYZUCNSA-N	No	-1.5	235.063	0
129544	Sorbitol 3-phosphate		HMDB0062530	C6H15O9P	C(C(C(C(C(CO)O)OP(=O)(O)O)O)O)O	RSCVCIHYYQHRMQ-JGWLITMVSA-N	No	-4.7	262.045	0
482959	165315-30-0			C35H44N6O7	CC(C)C1=NC(=CO1)CN(C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CC=NO4)O	VCKHPHWDYKCQKY-WQMHXLODSA-N	No	3.9	660.327	0
180211	Phtx-433			C23H41N5O3	CCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCCCCNCCCNCCCN	VRQNABCCOFCGJL-UHFFFAOYSA-N	No	1	435.321	0
127737	LY-295501			C15H12Cl2N2O4S	C1COC2=C1C=C(C=C2)S(=O)(=O)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	VAMFSFIPDOODFH-UHFFFAOYSA-N	No	3.9	385.989	0
11553	3-Bromopropionic acid			C3H5BrO2	C(CBr)C(=O)O	DHXNZYCXMFBMHE-UHFFFAOYSA-N	No	0.5	151.947	0
68400	Triuret			C3H6N4O3	C(=O)(N)NC(=O)NC(=O)N	WNVQBUHCOYRLPA-UHFFFAOYSA-N	No	-1.3	146.044	0
4345	Bio1_000014			C22H35NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)O	YLEARPUNMCCKMP-UHFFFAOYSA-N	No	5.6	361.262	0
6563	2-CHLOROBUTANE			C4H9Cl	CCC(C)Cl	BSPCSKHALVHRSR-UHFFFAOYSA-N	No	2.3	92.039	0
1774	3317-61-1			C6H11NO	CC1(CCC=[N+]1[O-])C	VCUVETGKTILCLC-UHFFFAOYSA-N	No	-0.3	113.084	0
12201	Diethylmaleate			C8H12O4	CCOC(=O)C=CC(=O)OCC	IEPRKVQEAMIZSS-UHFFFAOYSA-N	No	0.9	172.074	0
44263835	Nitrocellulose			C18H21N11O38	C(C1C(C(C(C(O1)OC2C(OC(C(C2O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])OC3C(C(C(C(O3)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	FJWGYAHXMCUOOM-QHOUIDNNSA-N	No	3.1	999.005	0
23668195	SODIUM BROMATE			BrNaO3	[O-]Br(=O)=O.[Na+]	XUXNAKZDHHEHPC-UHFFFAOYSA-M	Yes	NA	149.893	0
84979	Bromate			BrO3-	[O-]Br(=O)=O	SXDBWCPKPHAZSM-UHFFFAOYSA-M	No	-0.7	126.903	-1
134820399	factor A			C60H85CoN17O14P-3	CC1=C2C(C(C([N-]2)C3(C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)([O-])OC6C(OC(C6O)N7C=NC8=C7C(=NC(=N8)C)N)CO.[C-]#N.[Co]	KVBYCQBKUJLKRP-ILVYBXTFSA-L	Yes	NA	1357.553	-3
10447660	IL-1R Antagonist			C18H26N2O2	CC(C)C(C(=O)N1CCCC1)NC(=O)CCC2=CC=CC=C2	DAZSWUUAFHBCGE-KRWDZBQOSA-N	No	2.8	302.199	0
15910	CHLOROTHALONIL	C11037		C8Cl4N2	C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl	CRQQGFGUEAVUIL-UHFFFAOYSA-N	No	2.9	265.879	0
16197458	Control oligonucleotide			C101H130N48O56P10	CC(CNP(=O)(O)OCC1C(CC(O1)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OCC4C(CC(O4)N5C=NC6=C5N=CN=C6N)OP(=O)(O)OCC7C(CC(O7)N8C=NC9=C8N=C(NC9=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)O)N	HLJWKFCRIYOWOJ-UHFFFAOYSA-N	No	-24.1	3221.621	0
441243	SAQUINAVIR	D00429		C38H50N6O5	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O	QWAXKHKRTORLEM-UGJKXSETSA-N	No	4.2	670.384	0
4463	nevirapine	"C07263;D00435"	HMDB0014383	C15H14N4O	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4	NQDJXKOVJZTUJA-UHFFFAOYSA-N	No	2	266.117	0
135398739	didanosine	"C06953;D00296"	HMDB0015037	C10H12N4O3	C1CC(OC1CO)N2C=NC3=C2N=CNC3=O	BXZVVICBKDXVGW-NKWVEPMBSA-N	No	-1.2	236.091	0
6436634	Retinyl methyl ether			C21H32O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC)C)C	XWULCDOSZPRLEQ-QHLGVNSISA-N	No	6.2	300.245	0
8254	DIMETHYL ETHER	C11144		C2H6O	COC	LCGLNKUTAGEVQW-UHFFFAOYSA-N	No	0.1	46.042	0
16048613	Fe-enterobactin	C06230		C30H21FeN3O15-3	C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)[O-])[O-])NC(=O)C3=C(C(=CC=C3)[O-])[O-])NC(=O)C4=C(C(=CC=C4)[O-])[O-].[Fe+3]	NGILTSZTOFYVBF-UVJOBNTFSA-H	Yes	NA	719.032	-3
64957	146-68-9			C19H13ClIN5O2	C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)I.[Cl-]	JORABGDXCIBAFL-UHFFFAOYSA-M	Yes	NA	504.98	0
2464	bufalin			C24H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	QEEBRPGZBVVINN-UHFFFAOYSA-N	No	3.2	386.246	0
3758	3-Isobutyl-1-methylxanthine	C13708		C10H14N4O2	CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2	APIXJSLKIYYUKG-UHFFFAOYSA-N	No	1.5	222.112	0
447364	10463-20-4		HMDB0062403	C8H7NO5	C1=CC(=C(C=C1CC(=O)O)[N+](=O)[O-])O	QBHBHOSRLDPIHG-UHFFFAOYSA-N	No	1.5	197.032	0
9817140	CHEMBL279261			C19H21NO	C1CN2CCC1C(C2)(C3=CC=C(C=C3)C4=CC=CC=C4)O	WPCQYFUQHBLGAX-UHFFFAOYSA-N	No	3.1	279.162	0
444108	FARNESYL			C15H26	CC=C(C)CCC=C(C)CCC=C(C)C	JXBSHSBNOVLGHF-BUJBXKITSA-N	No	6	206.203	0
5310996	Adpbetas	C13743		C10H15N5O9P2S	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=S)(O)O)O)O	HCIKUKNAJRJFOW-KQYNXXCUSA-N	No	-2.9	443.007	0
8974	2-Chloroadenosine			C10H12ClN5O4	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)Cl	BIXYYZIIJIXVFW-UUOKFMHZSA-N	No	-0.1	301.058	0
3080604	2-Methylthioadenosine			C11H15N5O4S	CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	AJNDEAZTAFKOOO-KQYNXXCUSA-N	No	-0.2	313.084	0
5310983	2-Mesatp			C11H18N5O13P3S	CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	XNOBOKJVOTYSJV-KQYNXXCUSA-N	No	-4.9	552.983	0
96544	8-Bromoadenosine	C11266		C10H12BrN5O4	C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)CO)O)O)Br	VJUPMOPLUQHMLE-UUOKFMHZSA-N	No	0	345.007	0
1674	3-methylcholanthrene	C14470		C21H16	CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1	PPQNQXQZIWHJRB-UHFFFAOYSA-N	No	6.4	268.125	0
2336	benzo[a]pyrene	C07535	HMDB0062469	C20H12	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3	FMMWHPNWAFZXNH-UHFFFAOYSA-N	No	6	252.094	0
15625	TCDD	C07557		C12H4Cl4O2	C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl	HGUFODBRKLSHSI-UHFFFAOYSA-N	No	6.4	321.894	0
9128	Benzo[e]pyrene	C14435		C20H12	C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4	TXVHTIQJNYSSKO-UHFFFAOYSA-N	No	6.4	252.094	0
5464096	Ramiprilat		HMDB0060579	C21H28N2O5	CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	KEDYTOTWMPBSLG-HILJTLORSA-N	No	0.7	388.2	0
6026	Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg			C50H73N15O11	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O	QXZGBUJJYSLZLT-UHFFFAOYSA-N	No	-4.8	1059.561	0
4148882	Sodium metavanadate			NaO3V	[O-][V](=O)=O.[Na+]	CMZUMMUJMWNLFH-UHFFFAOYSA-N	Yes	NA	121.918	0
3423265	Sodium dodecyl sulfate	"C11166;D01045"		C12H25NaO4S	CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]	DBMJMQXJHONAFJ-UHFFFAOYSA-M	Yes	NA	288.137	0
8778	Lauryl sulfate			C12H26O4S	CCCCCCCCCCCCOS(=O)(=O)O	MOTZDAYCYVMXPC-UHFFFAOYSA-N	No	4.7	266.155	0
123817	DDPPC			C17H39ClNO4P	CCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C.[Cl-]	ZDVDUTIMUBTCIR-UHFFFAOYSA-N	Yes	NA	387.231	0
115234	DC-Chol			C32H56N2O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C	HIHOWBSBBDRPDW-PTHRTHQKSA-N	No	9	500.434	0
167253	Phosphorothioate			O3PS-3	[O-]P(=S)([O-])[O-]	RYYWUUFWQRZTIU-UHFFFAOYSA-K	No	-0.6	110.931	-3
312145	wortmannin	C15181		C23H24O8	CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC)C)C	QDLHCMPXEPAAMD-QAIWCSMKSA-N	No	1.2	428.147	0
461776	[Leu5]-Enkephalin		HMDB0001045	C28H37N5O7	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	URLZCHNOLZSCCA-VABKMULXSA-N	No	-2.3	555.269	0
443363	MET-enkephalin	C11684		C27H35N5O7S	CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	YFGBQHOOROIVKG-FKBYEOEOSA-N	No	-2.1	573.226	0
5639	urapidil	D01333		C20H29N5O3	CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC	ICMGLRUYEQNHPF-UHFFFAOYSA-N	No	1.5	387.227	0
104973	Chloroethylclonidine			C13H17Cl3N4	CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl	XFDVJGKSQRUEEM-UHFFFAOYSA-N	No	2	334.052	0
8969	Yohimbine	"C09256;D08685"	HMDB0015464	C21H26N2O3	COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O	BLGXFZZNTVWLAY-SCYLSFHTSA-N	No	2.9	354.194	0
10237	(+)-Bicuculline	C09364		C20H17NO6	CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3	IYGYMKDQCDOMRE-ZWKOTPCHSA-N	No	2.6	367.106	0
31304	Picrotoxinum			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-ZTYBEOBUSA-N	Yes	NA	602.2	0
7497	2-(Diethylamino)ethanol		HMDB0033971	C6H15NO	CCN(CC)CCO	BFSVOASYOCHEOV-UHFFFAOYSA-N	No	0.3	117.115	0
122150	saclofen			C9H12ClNO3S	C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl	JYLNVJYYQQXNEK-UHFFFAOYSA-N	No	-1.7	249.023	0
441071	strychnine	C06522		C21H22N2O2	C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75	QMGVPVSNSZLJIA-FVWCLLPLSA-N	No	1.9	334.168	0
8378	neomycin	"C01737;D05140"	HMDB0015129	C23H46N6O13	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	PGBHMTALBVVCIT-VCIWKGPPSA-N	No	-9	614.312	0
23083748	Calamine			Fe2O4Zn	[O-2].[O-2].[O-2].[O-2].[Fe+3].[Fe+3].[Zn+2]	CPYIZQLXMGRKSW-UHFFFAOYSA-N	Yes	NA	239.779	0
122135	tetrahydroaldosterone			C21H32O5	CC12CCC(CC1CCC3C2C4CC5(C3CCC5C(=O)CO)C(O4)O)O	JDEYOKPHRJVBQO-FPXQBPFJSA-N	No	2.1	364.225	0
46719	IN 257			C17H18Br2N2	C1=CC=[N+](C=C1)CCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]	LLAFVHXEICRNDX-UHFFFAOYSA-L	Yes	NA	409.982	0
86369	Sulfentrazone	C11125	HMDB0034852	C11H10Cl2F2N4O3S	CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C	OORLZFUTLGXMEF-UHFFFAOYSA-N	No	2.3	385.982	0
23662384	SODIUM DIACETATE			C4H7NaO4	CC(=O)O.CC(=O)[O-].[Na+]	BHZOKUMUHVTPBX-UHFFFAOYSA-M	Yes	NA	142.024	0
5358	sumatriptan	"C07319;D00451"	HMDB0005037	C14H21N3O2S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C	KQKPFRSPSRPDEB-UHFFFAOYSA-N	No	0.9	295.135	0
59772	SUMATRIPTAN SUCCINATE	D00676		C18H27N3O6S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C.C(CC(=O)O)C(=O)O	PORMUFZNYQJOEI-UHFFFAOYSA-N	Yes	NA	413.162	0
135403821	RIFAPENTINE	"C08059;D00879"		C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-GZAUEHORSA-N	No	6.7	876.452	0
135398735	Rifampicin	"C06688;D00211"		C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-WLSIYKJHSA-N	No	4.9	822.405	0
93573	1185-53-1			C4H12ClNO3	C(C(CO)(CO)N)O.Cl	QKNYBSVHEMOAJP-UHFFFAOYSA-N	Yes	NA	157.051	0
104787	DPDPE	C20164		C30H39N5O7S2	CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)N)C	MCMMCRYPQBNCPH-WMIMKTLMSA-N	No	-0.6	645.229	0
107847	DSLET	C20165		C33H46N6O10	CC(C)CC(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)N	PKSODCLCMBUCPW-LVNBQDLPSA-N	No	-3	686.328	0
26574	Borate			BO3-3	B([O-])([O-])[O-]	BTBUEUYNUDRHOZ-UHFFFAOYSA-N	No	NA	58.994	-3
8640	1-NAPHTHYLAMINE	C14790		C10H9N	C1=CC=C2C(=C1)C=CC=C2N	RUFPHBVGCFYCNW-UHFFFAOYSA-N	No	2.2	143.073	0
104840	Cremophor EL			C5H12O4	C1CO1.C(C(CO)O)O	QUANRIQJNFHVEU-UHFFFAOYSA-N	Yes	NA	136.074	0
446541	mycophenolic acid	"D05096;C20380"	HMDB0015159	C17H20O6	CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)O)OC	HPNSFSBZBAHARI-RUDMXATFSA-N	No	3.2	320.126	0
5281078	mycophenolate mofetil	"C07908;D00752"	HMDB0014826	C23H31NO7	CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC	RTGDFNSFWBGLEC-SYZQJQIISA-N	No	3.2	433.21	0
53627546	2-morpholinoethyl			C6H12NO	[CH2]CN1CCOCC1	WNWVKZTYMQWFHE-UHFFFAOYSA-N	No	0	114.092	0
89829	1-Heptanesulfonic acid			C7H16O3S	CCCCCCCS(=O)(=O)O	AKRQHOWXVSDJEF-UHFFFAOYSA-N	No	2	180.082	0
9576847	Cgp 53391			C11H13N5O	C1CC(=NN=C(N)N)C2=C1C(=CC=C2)C(=O)N	PCDVEBBQTQCHGI-OQLLNIDSSA-N	No	-0.4	231.112	0
4578	o6-benzylguanine			C12H11N5O	C1=CC=C(C=C1)COC2=NC(=NC3=C2NC=N3)N	KRWMERLEINMZFT-UHFFFAOYSA-N	No	1.2	241.096	0
21959252	ACN methanol			C3H7NO	CC#N.CO	AUALQMFGWLZREY-UHFFFAOYSA-N	Yes	NA	73.053	0
41867	Epirubicin	"C11230;D07901"	HMDB0014588	C27H29NO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	AOJJSUZBOXZQNB-VTZDEGQISA-N	No	1.3	543.174	0
127118	Epirubicinol			C27H31NO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(CO)O)O)N)O	NKZRZOVSJNSBFR-QXAZHNFISA-N	No	1.3	545.19	0
83958	7-Deoxydoxorubicinone			C21H18O8	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C(=C4CC(CCC4=C3O)(C(=O)CO)O)O	QHGFPRZWWKUHKF-OAQYLSRUSA-N	No	2.8	398.1	0
3081104	116455-20-0			C21H20O8	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C(=C4CC(CCC4=C3O)(C(CO)O)O)O	IGJIPNOEJDYNRR-UHFFFAOYSA-N	No	2.3	400.116	0
101612255	Epirubicin glucuronide			C33H37NO17	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6C(C(C(C(O6)C(=O)O)O)O)O	PXOMSWXCVZBBIV-WMZNSMCOSA-N	No	-2.4	719.206	0
10661	8-Chlorotheophylline			C7H7ClN4O2	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl	RYIGNEOBDRVTHA-UHFFFAOYSA-N	No	0.9	214.026	0
2794	clofazimine	"C06915;D00278"	HMDB0014983	C27H22Cl2N4	CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl	WDQPAMHFFCXSNU-UHFFFAOYSA-N	No	7.1	472.122	0
14798	SODIUM HYDROXIDE	"C12569;D01169"		HNaO	[OH-].[Na+]	HEMHJVSKTPXQMS-UHFFFAOYSA-M	Yes	NA	39.993	0
8028	TETRAHYDROFURAN		HMDB0000246	C4H8O	C1CCOC1	WYURNTSHIVDZCO-UHFFFAOYSA-N	No	0.5	72.058	0
49937	hexanesulfonic acid			C6H14O3S	CCCCCCS(=O)(=O)O	FYAQQULBLMNGAH-UHFFFAOYSA-N	No	1.4	166.066	0
4757	PHENAZINE	C21476		C12H8N2	C1=CC=C2C(=C1)N=C3C=CC=CC3=N2	PCNDJXKNXGMECE-UHFFFAOYSA-N	No	2.8	180.069	0
6437380	Lumefantrine	D03821	HMDB0015653	C30H32Cl3NO	CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O	DYLGFOYVTXJFJP-MYYYXRDXSA-N	No	8.7	527.155	0
5253	sotalol	"C07309;D08525"	HMDB0014632	C12H20N2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	ZBMZVLHSJCTVON-UHFFFAOYSA-N	No	0.2	272.119	0
2249	atenolol	D00235	HMDB0001924	C14H22N2O3	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O	METKIMKYRPQLGS-UHFFFAOYSA-N	No	0.2	266.163	0
14923	ammonium hydroxide	"C01358;D04594"		H5NO	[NH4+].[OH-]	VHUUQVKOLVNVRT-UHFFFAOYSA-N	Yes	NA	35.037	0
101300	Dicentrine	C17426		C20H21NO4	CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3	YJWBWQWUHVXPNC-AWEZNQCLSA-N	No	3.2	339.147	0
18373917	Acetonitrile, hydrate			C2H5NO	CC#N.O	PBCJIPOGFJYBJE-UHFFFAOYSA-N	Yes	NA	59.037	0
448223	benzoylecgonine			C16H19NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O	GVGYEFKIHJTNQZ-RFQIPJPRSA-N	No	-0.3	289.131	0
597722	Norcocaine			C16H19NO4	COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3	AYDBLCSLKNTEJL-UHFFFAOYSA-N	No	1.8	289.131	0
104904	Ecgonine methyl ester			C10H17NO3	CN1C2CCC1C(C(C2)O)C(=O)OC	QIQNNBXHAYSQRY-UYXSQOIJSA-N	No	0.6	199.121	0
10834	Benzoyltropein	"C10848;C11381"		C15H19NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3	XQJMXPAEFMWDOZ-UHFFFAOYSA-N	No	3	245.142	0
126112	4'-Fluorococaine			C17H20FNO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=C(C=C3)F)C(=O)OC	JRPRINGETIYVSV-LJISPDSOSA-N	No	2.4	321.138	0
2081	Alaproclate	D02787		C13H18ClNO2	CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N	FZSPJBYOKQPKCD-UHFFFAOYSA-N	No	2.8	255.103	0
193568	AC1L4WK5			C20H20O4	CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C	DUWPGRAKHMEPCM-UHFFFAOYSA-N	No	5.1	324.136	0
74944	2-bromonaphthalene-1,4-dione			C10H5BrO2	C1=CC=C2C(=C1)C(=O)C=C(C2=O)Br	KJOHPBJYGGFYBJ-UHFFFAOYSA-N	No	2.4	235.947	0
12410	HENTRIACONTANE	C08376	HMDB0030092	C31H64	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	IUJAMGNYPWYUPM-UHFFFAOYSA-N	No	16.4	436.501	0
8090	BUTYL PALMITATE			C20H40O2	CCCCCCCCCCCCCCCC(=O)OCCCC	GLYJVQDYLFAUFC-UHFFFAOYSA-N	No	8.7	312.303	0
67094	3H-2,4-Dbee2			C20H22Br2O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=C(C(=C(C=C34)Br)O)Br	TVZPJONPQWRVQV-QEIBRJLASA-N	No	5.1	453.997	0
454130	136982-90-6			C9H12N2O5	CC1=CN(C(=O)NC1=O)C2COC(O2)CO	BCAWWPAPHSAUQZ-NKWVEPMBSA-N	No	-2.4	228.075	0
36798	Spectrum_000800			C12H14O4	COC1=CC(=CC(=C1OC)OC)C=CC=O	XDSHNNRBLSBDAP-UHFFFAOYSA-N	No	1.3	222.089	0
1902	AC1L1CHL			C16H15ClN4O2	CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C=CC3=CC(=CC=C3)Cl	WBWFIUAVMCNYPG-UHFFFAOYSA-N	No	2.5	330.088	0
302932	2,3,4-Trifluorobenzoic acid			C7H3F3O2	C1=CC(=C(C(=C1C(=O)O)F)F)F	WEPXLRANFJEOFZ-UHFFFAOYSA-N	No	1.7	176.009	0
5931	4-(Methylamino)phenol			C7H9NO	CNC1=CC=C(C=C1)O	ZFIQGRISGKSVAG-UHFFFAOYSA-N	No	1.9	123.068	0
61914	Isopropyl isovalerate		HMDB0032046	C8H16O2	CC(C)CC(=O)OC(C)C	ZOIRKXLFEHOVER-UHFFFAOYSA-N	No	2.2	144.115	0
315218	3-methoxyphthalic acid			C9H8O5	COC1=CC=CC(=C1C(=O)O)C(=O)O	DULQZGQVLHMCAU-UHFFFAOYSA-N	No	1.3	196.037	0
173570	Phpc-1,2			C40H82NO7P	CCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	SVWBXNAUENUONE-LDLOPFEMSA-N	No	13.8	719.583	0
185577	dodecadienoic acid isobutylamide			C16H29NO	CCCCCCCC=CC=CC(=O)NCC(C)C	BBRMJCAPNGJKEM-UHFFFAOYSA-N	No	5.5	251.225	0
69980	Furan-2,5-dicarbaldehyde	C20899		C6H4O3	C1=C(OC(=C1)C=O)C=O	PXJJKVNIMAZHCB-UHFFFAOYSA-N	No	0.6	124.016	0
93121	4-Fluoro-3-nitrophenyl azide			C6H3FN4O2	C1=CC(=C(C=C1N=[N+]=[N-])[N+](=O)[O-])F	VCTBSHQJICJJFV-UHFFFAOYSA-N	No	2.8	182.024	0
320165	4-(1H-imidazol-1-yl)aniline			C9H9N3	C1=CC(=CC=C1N)N2C=CN=C2	LVOASPZGXNAHJI-UHFFFAOYSA-N	No	1	159.08	0
467952	CHEMBL326513			C35H48N6O7S	CC(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=CN=CS2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	CRANYLJCHUZXPB-ZSEJKAPFSA-N	No	5.3	696.331	0
130500	AC1L2XHY			C11H16N5O+	CN(C)C(=[N+](C)C)ON1C2=CC=CC=C2N=N1	CLZISMQKJZCZDN-UHFFFAOYSA-N	No	1.4	234.135	1
443874	Temocapril	D08566	HMDB0061720	C23H28N2O5S2	CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3	FIQOFIRCTOWDOW-BJLQDIEVSA-N	No	1	476.144	0
452240	Chebulinic acid			C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-JHSYUSIXSA-N	No	0.7	956.113	0
478732	HDG-PFA			C20H41O7P	CCCCCCCCCCCCCCCCOCC(COP(=O)(C(=O)O)O)O	KJTUANKOBKMQQH-LJQANCHMSA-N	No	5.8	424.259	0
467989	CHEMBL114227			C37H50N6O7	CC(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=N2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	JFYUUFVUMXSOIH-RTNMLALUSA-N	No	5.2	690.374	0
473024	AC1LAQ8O			C30H33N3O5S	CC1=CC=C(C=C1)CNC(=O)C2CSCN2C(=O)C(C(CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O	XOEGAHSXKSPRCN-KLJDGLGGSA-N	No	3.9	547.214	0
68010	(Trifluoromethoxy)benzene			C7H5F3O	C1=CC=C(C=C1)OC(F)(F)F	GQHWSLKNULCZGI-UHFFFAOYSA-N	No	3.2	162.029	0
93046	beta-Pinene oxide			C10H16O	CC1(C2CCC3(C1C2)CO3)C	OUXAABAEPHHZPC-UHFFFAOYSA-N	No	2.1	152.12	0
466214	AC1LAD5W			C40H54N8O6S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CSC=N3)O)O)NC(=O)N(C)CC4=CSC=N4	YVDASKDJCJEOIG-CPEYMKDLSA-N	No	4.2	806.361	0
219018	LY-156735			C14H17ClN2O2	CC(CNC(=O)C)C1=CNC2=CC(=C(C=C21)OC)Cl	RKHCTAKUYDTFHE-QMMMGPOBSA-N	No	2.6	280.098	0
186112	octadecatrienic acid			C18H30O2	CCCCCCCCCCCC=CC=CC=CC(=O)O	ZUUFLXSNVWQOJW-UHFFFAOYSA-N	No	7.2	278.225	0
155277	UNII-6V3EKB2B9Z			C12H4Br6	C1=CC(=C(C(=C1Br)C2=CC(=C(C=C2Br)Br)Br)Br)Br	IKIIHEWEIKDZIG-UHFFFAOYSA-N	No	7.8	627.535	0
108052	cafestol	C09066		C20H28O3	CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3	DNJVYWXIDISQRD-HWUKTEKMSA-N	No	3.3	316.204	0
69581	2,2-Difluorosuccinic acid			C4H4F2O4	C(C(=O)O)C(C(=O)O)(F)F	ZYLFHISLYSHWRH-UHFFFAOYSA-N	No	0	154.008	0
495620	NSC662830			C22H34BrFN2O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCBr)F	VDUHZOLZMUYXPN-IPMKNSEASA-N	No	5.3	504.164	0
31271	Dioctyl adipate		HMDB0041619	C22H42O4	CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC	NEHDRDVHPTWWFG-UHFFFAOYSA-N	No	7.4	370.308	0
478736	AC1L9Z94			C22H45O6PS	CCCCCCCCCCCCCCCCCCSCC(COP(=O)(C(=O)O)O)O	BWKGOZZCBMXIRQ-OAQYLSRUSA-N	No	7.7	468.267	0
155922	Ly 311727			C22H27N2O5P	CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCP(=O)(O)O)CC(=O)N	OPWQYOUZRHDKBR-UHFFFAOYSA-N	No	1.7	430.166	0
466165	AC1LAD2Q			C42H52N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=N3)O)O)NC(=O)OCC4=CC=CC=N4	HKIRXDARVDUJOP-ROCCLERLSA-N	No	4.8	768.385	0
151065	Eicosa-8,11-dienoic acid			C20H36O2	CCCCCCCCC=CCC=CCCCCCCC(=O)O	XUJWOMMOEOHPFP-UHFFFAOYSA-N	No	7.9	308.272	0
97819	1193-76-6			C4H5BrN2O2	C1C(C(=O)NC(=O)N1)Br	ZCDARRSUPCSLRW-UHFFFAOYSA-N	No	-0.3	191.953	0
12492	clopamide	D02460		C14H20ClN3O3S	CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C	LBXHRAWDUMTPSE-AOOOYVTPSA-N	No	2.3	345.091	0
75501	Diallylmethylamine			C7H13N	CN(CC=C)CC=C	WGESLFUSXZBFQF-UHFFFAOYSA-N	No	1.6	111.105	0
188991	AC1L4NUN			C13H15NO3	CC(=O)OCCC1=CNC2=C1C=C(C=C2)OC	HVYLYRVBNPNNMU-UHFFFAOYSA-N	No	1.4	233.105	0
444205	1-Dglcnac			C8H15NO5	CC(=O)NC1COC(C(C1O)O)CO	VCYYRDKGHLOTQU-LXGUWJNJSA-N	No	-2.1	205.095	0
2860	N,N-Dimethylcon-5-enin-3-amine			C24H40N2	CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1C	GPLGAQQQNWMVMM-UHFFFAOYSA-N	No	4.9	356.319	0
160595	Propanoic acid, 2,2-dihydroxy-			C3H6O4	CC(C(=O)O)(O)O	HPQUMJNDQVOTAZ-UHFFFAOYSA-N	No	-1.3	106.027	0
11735	2-Chloroacrylic acid	C20609		C3H3ClO2	C=C(C(=O)O)Cl	SZTBMYHIYNGYIA-UHFFFAOYSA-N	No	1.2	105.982	0
97783	2-Hydroxydodecanoic acid			C12H24O3	CCCCCCCCCCC(C(=O)O)O	YDZIJQXINJLRLL-UHFFFAOYSA-N	No	4.2	216.173	0
461989	AC1LA58L			C35H47N7O7	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)NC(=O)C(C(C)C)NC(=O)OC	MWAWRNNBGQOTJY-KECWCRPSSA-N	No	3.4	677.354	0
473025	AC1LAQ8R			C31H35N3O5S	CC1=C(C(=CC=C1)C)CNC(=O)C2CSCN2C(=O)C(C(CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O	AALDFNHARUKGFO-NSVAZKTRSA-N	No	4.2	561.23	0
370912	Benzyl 2,6-dimethoxybenzoate			C16H16O4	COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2	PKIYLOACOOWBCU-UHFFFAOYSA-N	No	3.2	272.105	0
107823	RX-77368			C18H26N6O4	CC1(CCN(C1C(=O)N)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C	ZEQAPQNFHVYDEL-SGMGOOAPSA-N	No	-1.6	390.202	0
2220	icosa-5,8,11,14-tetraenamide			C20H33NO	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N	BNBSCAZCQDLUDU-UHFFFAOYSA-N	No	5.6	303.256	0
122205	Methyl 2-amino-3-(1H-indol-3-yl)propanoate			C12H14N2O2	COC(=O)C(CC1=CNC2=CC=CC=C21)N	KCUNTYMNJVXYKZ-UHFFFAOYSA-N	No	1.5	218.106	0
107587	4-oxopent-2-enoic acid			C5H6O3	CC(=O)C=CC(=O)O	XGTKSWVCNVUVHG-UHFFFAOYSA-N	No	-0.3	114.032	0
125922	Benzene,1,2,3-trimethoxy-5-[(1Z)-2-(4-methoxyphenyl)ethenyl]-			C18H20O4	COC1=CC=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC	GGFQQRXTLIJXNY-UHFFFAOYSA-N	No	4.1	300.136	0
466180	AC1LAD3H			C50H66N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N3CCN(CC3)C4=CC=CC=C4)O)O)NC(=O)N5CCN(CC5)C6=CC=CC=C6	YQDXFRUNZNIMLS-OETBIJEVSA-N	No	6.3	874.511	0
34751	amygdalin			C20H27NO11	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUCIJNAGGSZNQT-SWRVSKMJSA-N	No	-2.7	457.158	0
123172	Trierucin			C69H128O6	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC	XDSPGKDYYRNYJI-UHFFFAOYSA-N	No	28.9	1052.971	0
6858	3,4,5-TRIMETHOXYBENZALDEHYDE			C10H12O4	COC1=CC(=CC(=C1OC)OC)C=O	OPHQOIGEOHXOGX-UHFFFAOYSA-N	No	0.9	196.074	0
70787	o-Prenylphenol			C11H14O	CC(=CCC1=CC=CC=C1O)C	GLOBOHBQKQLVIS-UHFFFAOYSA-N	No	3.6	162.104	0
97263	N-Acetyl-4,4'-diaminodiphenylmethane			C15H16N2O	CC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)N	SQTDJPRWHARDHF-UHFFFAOYSA-N	No	2.6	240.126	0
68811	Soquinolol			C17H26N2O3	CC(C)(C)NCC(COC1=CC=CC2=C1CCN(C2)C=O)O	GMJHUSJLZXFFQJ-UHFFFAOYSA-N	No	1.2	306.194	0
65750	Chlorproethazine	D07308		C19H23ClN2S	CCN(CC)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	DBOUGBAQLIXZLV-UHFFFAOYSA-N	No	5.9	346.127	0
21554	2-[(2-nitrophenyl)amino]acetic acid			C8H8N2O4	C1=CC=C(C(=C1)NCC(=O)O)[N+](=O)[O-]	LGBCEZSPCHBRFQ-UHFFFAOYSA-N	No	1.8	196.048	0
76336	2987-46-4			C7H6N2S	C1=CC(=CC=C1N)SC#N	NJYFRQQXXXRJHK-UHFFFAOYSA-N	No	1.8	150.025	0
495628	NSC663608			C23H37FN2O5S	CCSCCCCCCCCCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)F	GZXVSUNULGFTME-XUVXKRRUSA-N	No	5	472.241	0
162304	Dimethyldiethanolammonium			C6H16NO2+	C[N+](C)(CCO)CCO	FIVJMCNNMIGYRO-UHFFFAOYSA-N	No	-1.1	134.118	1
12460	Bontril		HMDB0015519	C12H17NO	CC1C(OCCN1C)C2=CC=CC=C2	MFOCDFTXLCYLKU-UHFFFAOYSA-N	No	1.9	191.131	0
133879	AC1L33KC			C49H70N14O9	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)N	GZEGSCPXJIQBJL-ZUVRLUBISA-N	No	0	998.545	0
40075	3-Phenoxyphenylacetonitrile			C14H11NO	C1=CC=C(C=C1)OC2=CC=CC(=C2)CC#N	DKGMALJGFUHPGB-UHFFFAOYSA-N	No	3	209.084	0
28657	2-methoxy-1,3,5-triazine			C4H5N3O	COC1=NC=NC=N1	NCMONXLWVRSCBP-UHFFFAOYSA-N	No	0.3	111.043	0
445258	(R)-halothane			C2HBrClF3	C(C(F)(F)F)(Cl)Br	BCQZXOMGPXTTIC-SFOWXEAESA-N	No	2.3	195.89	0
3586	AC1L1G9E			C20H32O4	CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O	SGTUOBURCVMACZ-UHFFFAOYSA-N	No	4.1	336.23	0
1083	NSC651836		HMDB0062624	C13H21N3O8S	CC(C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	VDYDCVUWILIYQF-UHFFFAOYSA-N	No	-4.6	379.105	0
381605	61551-69-7			C12H24N4O4	CC(C)(C(=O)NCCO)N=NC(C)(C)C(=O)NCCO	WVFLGSMUPMVNTQ-UHFFFAOYSA-N	No	-0.9	288.18	0
80349	4-Nitrophenyl sulfate		HMDB0006492	C6H5NO6S	C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)O	JBGHTSSFSSUKLR-UHFFFAOYSA-N	No	0.8	218.984	0
10266	D-Glucamine			C6H15NO5	C(C(C(C(C(CO)O)O)O)O)N	SDOFMBGMRVAJNF-UHFFFAOYSA-N	No	-3.4	181.095	0
441728	Deltaline	C08679		C27H41NO8	CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C	DTTPWCNKTMQMTE-DZZCPBQSSA-N	No	0.6	507.283	0
482947	165315-17-3			C39H52N6O5S2	CCC(CC)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	GDPWDNJJVZDXAY-RONNFESSSA-N	No	6.8	748.344	0
193923	9-oxooctadeca-10,12-dienoic acid			C18H30O3	CCCCCC=CC=CC(=O)CCCCCCCC(=O)O	LUZSWWYKKLTDHU-UHFFFAOYSA-N	No	5.2	294.219	0
481695	7-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid			C17H17FN4O3	C1CC1N2C=C(C(=O)C3=CC(=C(N=C32)N4CC5C(C4)C5N)F)C(=O)O	HPQJHUNCWWNOJL-UHFFFAOYSA-N	No	-0.9	344.128	0
440405	betaGal(1->3)betaGalNAc			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O	HMQPEDMEOBLSQB-UFLFEMAHSA-N	No	-4.2	383.143	0
20320	4-hydroxycyclohexa-2,5-dien-1-one			C6H6O2	C1=CC(=O)C=CC1O	ZHIJXDCTUKJHPK-UHFFFAOYSA-N	No	0	110.037	0
87585	Umbelliferyl oleate			C28H40O4	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C	NKQFKJYKCVDLPT-UHFFFAOYSA-N	No	9.5	440.293	0
495724	NSC666754			C12H12NO2S-	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)[O-]	LKTFTQORKJPRNB-UHFFFAOYSA-M	No	1.9	234.059	-1
11358	2-Bromoanisole			C7H7BrO	COC1=CC=CC=C1Br	HTDQSWDEWGSAMN-UHFFFAOYSA-N	No	2.9	185.968	0
69334	Methyl p-tolyl sulfide			C8H10S	CC1=CC=C(C=C1)SC	VHILIAIEEYLJNA-UHFFFAOYSA-N	No	3.2	138.05	0
476051	Ethambutol & Moxifloxacin			C31H48FN5O6	CCC(CO)NCCNC(CC)CO.COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	OWFNFOYLMAYYKF-GYGSSHOESA-N	Yes	NA	605.359	0
466201	AC1LAD52			C42H56N6O8S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)CCC3=CC=CC=N3)O)O)NS(=O)(=O)CCC4=CC=CC=N4	KLRIZXBSDAYEGJ-QCDOCHIXSA-N	No	4.5	836.36	0
101393	Hexyl methyl phthalate			C15H20O4	CCCCCCOC(=O)C1=CC=CC=C1C(=O)OC	XXLNRTDEQNSKEZ-UHFFFAOYSA-N	No	4.6	264.136	0
107656	u-83836e			C30H46Cl2N6O2	CC1=C(C(=C2CCC(OC2=C1C)(C)CN3CCN(CC3)C4=NC(=NC(=C4)N5CCCC5)N6CCCC6)C)O.Cl.Cl	KJGXSMZHYBXPIS-UHFFFAOYSA-N	Yes	NA	592.306	0
62228	4-(N-Methyl-N-nitrosamino)-4-(3-pyridyl)butanal			C10H13N3O2	CN(C(CCC=O)C1=CN=CC=C1)N=O	FRJHUNPWTKLYGL-UHFFFAOYSA-N	No	0.4	207.101	0
452128	ddClCyd			C9H12ClN3O3	C1CC(OC1CO)N2C=C(C(=NC2=O)N)Cl	SWZJKMLDTHNVKM-CAHLUQPWSA-N	No	-0.5	245.057	0
65690	Dacisteine	D07773		C7H11NO4S	CC(=O)NC(CSC(=O)C)C(=O)O	HSPYGHDTVQJUDE-LURJTMIESA-N	No	-0.4	205.041	0
466939	L-ddA			C10H13N5O2	C1CC(OC1CO)N2C=NC3=C2N=CN=C3N	WVXRAFOPTSTNLL-RQJHMYQMSA-N	No	-0.2	235.107	0
117295	2-(Aminomethyl)-1-ethylpyrrolidine			C7H16N2	CCN1CCCC1CN	UNRBEYYLYRXYCG-UHFFFAOYSA-N	No	0.2	128.131	0
466182	AC1LAD3N			C52H70N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N3CCN(CC3)CC4=CC=CC=C4)O)O)NC(=O)N5CCN(CC5)CC6=CC=CC=C6	WSWUKLFQIUTAHS-OATBMZKWSA-N	No	5.7	902.542	0
1778	5(6)-EpETrE			C20H32O3	CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)O	VBQNSZQZRAGRIX-UHFFFAOYSA-N	No	5.5	320.235	0
133636	Tetracosahexaenoic acid, (all-Z)-			C24H36O2	CCCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O	HPSWUFMMLKGKDS-UHFFFAOYSA-N	No	9.1	356.272	0
466222	AC1LAD6K			C40H56N10O6S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CSC(=N3)N)O)O)NC(=O)N(C)CC4=CSC(=N4)N	XMKPDKNHSQOSNG-WZUPMZHGSA-N	No	3.5	836.383	0
304729	AC1L75MH			C7H8O3	CC(=C)C1(C=CC(=O)O1)O	LAINVTIQNBIOEN-UHFFFAOYSA-N	No	0.9	140.047	0
146973	AC1L3U8H			C7H16N8	CCCC(=NN=C(N)N)C=NN=C(N)N	COBSXIJUCJBRNZ-UHFFFAOYSA-N	No	-1.4	212.15	0
4889	AC1L1J6H			C23H36O7	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O	TUZYXOIXSAXUGO-UHFFFAOYSA-N	No	1.6	424.246	0
35357	3-METHYLPHTHALIC ACID			C9H8O4	CC1=CC=CC(=C1C(=O)O)C(=O)O	IBFJDBNISOJRCW-UHFFFAOYSA-N	No	1.2	180.042	0
230054	Benzylcarbamic Acid			C8H9NO2	C1=CC=C(C=C1)CNC(=O)O	RRIWSQXXBIFKQM-UHFFFAOYSA-N	No	1	151.063	0
12988	3-METHYL-3-BUTEN-1-OL		HMDB0030126	C5H10O	CC(=C)CCO	CPJRRXSHAYUTGL-UHFFFAOYSA-N	No	1.3	86.073	0
65023	cgp 53820			C31H51N5O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O)C	JNBVLGDICHLLTN-DZUOILHNSA-N	No	4.3	573.389	0
460213	161277-27-6			C44H55N5O6	CC(C)C(C(=O)NCC1=CC=CC=C1)NC(=O)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OCC3=CC=CC=C3)O)NCC4=CC=CC=C4	FLCJUYJOFGNZSU-VEJIKZNJSA-N	No	6.6	749.415	0
465158	Levofloxacin & Ethambutol & Clofazimine			C55H66Cl2FN9O6	CCC(CO)NCCNC(CC)CO.CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl	XAHJWJMCBIDPJX-FAKYVBGZSA-N	Yes	NA	1037.45	0
19390	3688-53-7			C11H8N2O5	C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N	LYAHJFZLDZDIOH-UHFFFAOYSA-N	No	0.1	248.043	0
93682	4-Chloro-2-methoxybenzoic acid			C8H7ClO3	COC1=C(C=CC(=C1)Cl)C(=O)O	UFEYMXHWIHFRBX-UHFFFAOYSA-N	No	1.9	186.008	0
114836	N-Methyl-N'-nitrosourea			C2H5N3O2	CNC(=O)NN=O	FYOFUPCSKGJJQF-UHFFFAOYSA-N	No	-0.4	103.038	0
461977	AC1LA57L			C32H44F3N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C(F)(F)F)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	IEQBJBDFAGCOJA-FWEHEUNISA-N	No	5.1	667.319	0
67317	4-(cyclohexyloxy)benzoic acid			C13H16O3	C1CCC(CC1)OC2=CC=C(C=C2)C(=O)O	OTPHEAKUEAICPM-UHFFFAOYSA-N	No	3.2	220.11	0
1889	DL-Liquiritigenin		HMDB0029519	C15H12O4	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O	FURUXTVZLHCCNA-UHFFFAOYSA-N	No	2.2	256.074	0
84422	14414-32-5			C18H20N2O6	COC1=CC(=CC(=C1O)OC)C=NN=CC2=CC(=C(C(=C2)OC)O)OC	YARKTHNUMGKMGS-UHFFFAOYSA-N	No	2.5	360.132	0
139415	1H-Indole, 2-propyl-			C11H13N	CCCC1=CC2=CC=CC=C2N1	HJENUMMIFDMCEN-UHFFFAOYSA-N	No	3.3	159.105	0
14125	1,3-Diphenylpropane	C14581	HMDB0032564	C15H16	C1=CC=C(C=C1)CCCC2=CC=CC=C2	VEAFKIYNHVBNIP-UHFFFAOYSA-N	No	3.4	196.125	0
456864	AC1L9VN8			C67H111N13O14	CCC1CC(N(C1)C(=O)C(C(C)C)N(C)C(=O)C(CC)O)C(=O)N(C)C2C(OC(=O)CNC(=O)C(N(C(=O)C3CCCN3C(=O)C(N(C(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C.C1=CN=CC=C1C(=O)NN	MSRCBKRCQWYZJD-UHFFFAOYSA-N	Yes	NA	1321.837	0
39169	Ether, pentachlorophenyl			C12H5Cl5O	C1=CC=C(C=C1)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl	JDWOFUWJURZFFF-UHFFFAOYSA-N	No	6.6	341.875	0
10080	carbiphene			C28H34N2O2	CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CCN(C)CCC3=CC=CC=C3	NQIZDFMZAXUZCZ-UHFFFAOYSA-N	No	5.1	430.262	0
133474	Globotriose			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-ANKSBSNASA-N	No	-6.9	504.169	0
492961	AC1LAPXD			C18H17ClF6N5O4PS	C1=CC(=CC=C1SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N)Cl	PKNFKJVOVHVDOW-UHFFFAOYSA-N	No	4.1	579.033	0
461982	AC1LA580			C31H51N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	VOSIOPUBJWPQLP-XUJYPJAKSA-N	No	5.1	605.379	0
160109	1,3-Benzenediol, 2-(3,7-dimethyl-2,6-octadienyl)-5-pentyl-, (E)-			C21H32O2	CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O	QXACEHWTBCFNSA-UHFFFAOYSA-N	No	7.4	316.24	0
473018	AC1LAQ86			C29H39N3O5S	CCC1=CC=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O)C	OLOASAZQPBKSCT-LSQMVHIFSA-N	No	4.2	541.261	0
80106	beta-Methylenephenethyl alcohol			C9H10O	C=C(CO)C1=CC=CC=C1	BSZGXCFUKRLAAN-UHFFFAOYSA-N	No	2.2	134.073	0
451624	3'F-5-Cl-ddTTP			C9H13ClFN2O13P3	C1C(C(OC1N2C=C(C(=O)NC2=O)Cl)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F	PMXKCWWCCFEDIK-RRKCRQDMSA-N	No	-3.1	503.93	0
65509	4-Acetamidosalicylic acid			C9H9NO4	CC(=O)NC1=CC(=C(C=C1)C(=O)O)O	YBTVSGCNBZPRBD-UHFFFAOYSA-N	No	1.6	195.053	0
461997	AC1LA599			C43H57N11O9	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(=O)NC(C)(C)C	ABZFUTWVIRBQHN-YMNILEOASA-N	Yes	NA	871.434	0
83059	13027-88-8			C4H9NO2	CC(C)(C(=O)N)O	DRYMMXUBDRJPDS-UHFFFAOYSA-N	No	-0.9	103.063	0
170840	50390-76-6			C9H10O5S	COC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O	BXWLVQXAFBWKSR-UHFFFAOYSA-N	No	0.4	230.025	0
81697	2-Hydroxythiobenzoic acid			C7H6O2S	C1=CC=C(C(=C1)C(=O)S)O	IUXNWFUQIHHJRP-UHFFFAOYSA-N	No	2.8	154.009	0
9991	459-86-9			C5H12N8	CC(=NN=C(N)N)C=NN=C(N)N	MXWHMTNPTTVWDM-UHFFFAOYSA-N	No	-2.2	184.118	0
473011	AC1LAQ7L			C27H35N3O5S	CCC1=C(C=CC=C1O)C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O	ZHYBRFRKLLDIDG-FUDKSRODSA-N	No	3.4	513.23	0
23518	METHYL PENTADECANOATE			C16H32O2	CCCCCCCCCCCCCCC(=O)OC	XIUXKAZJZFLLDQ-UHFFFAOYSA-N	No	7.4	256.24	0
451584	AZT & Probenecid			C23H32N6O8S	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]	RVSZVJZFCQZYHQ-XKPASDJRSA-N	Yes	NA	552.2	0
4811	CHEMBL11773			C15H21N3O2	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	PIJVFDBKTWXHHD-UHFFFAOYSA-N	No	0.7	275.163	0
1379	1-(hexadecyloxy)-3-hydroxypropan-2-yl acetate			C21H42O4	CCCCCCCCCCCCCCCCOCC(CO)OC(=O)C	QTEHGUUSIIWOOW-UHFFFAOYSA-N	No	7.1	358.308	0
74079	8-hydroxyquinoline-2-carboxylic acid			C10H7NO3	C1=CC2=C(C(=C1)O)N=C(C=C2)C(=O)O	UHBIKXOBLZWFKM-UHFFFAOYSA-N	No	1.7	189.043	0
270738	1-Deoxypentitol		HMDB0041486	C5H12O4	CC(C(C(CO)O)O)O	FJGNTEKSQVNVTJ-UHFFFAOYSA-N	No	-1.9	136.074	0
78953	2-Amino-5-diethylaminopentane			C9H22N2	CCN(CC)CCCC(C)N	CAPCBAYULRXQAN-UHFFFAOYSA-N	No	1.2	158.178	0
101250	N,N-Diphenylbenzamide			C19H15NO	C1=CC=C(C=C1)C(=O)N(C2=CC=CC=C2)C3=CC=CC=C3	RHLIPLVNXYUJQV-UHFFFAOYSA-N	No	3.9	273.115	0
439649	2-ureidoglycine			C3H7N3O3	C(C(=O)O)(N)NC(=O)N	VTFWFHCECSOPSX-UHFFFAOYSA-N	No	-4.5	133.049	0
469664	CHEMBL113824			C38H51N5O7	CC(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	DXYWQVONJOEGHT-ZWDYZTTJSA-N	No	6.2	689.379	0
150969	4-pyridylethylmercaptan			C7H9NS	C1=CN=CC=C1CCS	VBAOEVKQBLGWTH-UHFFFAOYSA-N	No	1.1	139.046	0
411701	SCHEMBL336379			C13H12N+	C1=CC=C(C=C1)C=C[N+]2=CC=CC=C2	RJQWSGKDKPNQRQ-UHFFFAOYSA-N	No	3.1	182.097	1
473023	AC1LAQ8L			C30H33N3O5S	CC1=CC(=CC=C1)CNC(=O)C2CSCN2C(=O)C(C(CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O	MHFSJUCWWFMOHE-KLJDGLGGSA-N	No	3.9	547.214	0
352118	2-(carboxymethoxy)-5-chlorobenzoic acid			C9H7ClO5	C1=CC(=C(C=C1Cl)C(=O)O)OCC(=O)O	WXOXOMZXUQKTBM-UHFFFAOYSA-N	No	1.1	229.998	0
219224	2-cyanoethyl acetate			C5H7NO2	CC(=O)OCCC#N	IJJJSNBMFDDFBC-UHFFFAOYSA-N	No	-0.2	113.048	0
221893	Benzenepropanol, 4-methyl-			C10H14O	CC1=CC=C(C=C1)CCCO	NJIRMTSCELFREO-UHFFFAOYSA-N	No	2.2	150.104	0
72289	A-74704			C43H52N4O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4	GEANBHANAKKWSL-ZQWQDMLBSA-N	No	7.5	736.384	0
151419	08/07/6493			C11H14N4O4	CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCC(=O)O	WKASGTGXOGALBG-UHFFFAOYSA-N	No	-0.2	266.102	0
21723	TECLOZAN	D06051		C20H28Cl4N2O4	CCOCCN(CC1=CC=C(C=C1)CN(CCOCC)C(=O)C(Cl)Cl)C(=O)C(Cl)Cl	MSJLJWCAEPENBL-UHFFFAOYSA-N	No	3.6	502.077	0
28321	CITRIC ACID ACETATE			C8H10O8	CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O	VXRUADVCBZMFSV-UHFFFAOYSA-N	No	-1.4	234.038	0
6934	88-44-8			C7H9NO3S	CC1=CC(=C(C=C1)N)S(=O)(=O)O	LTPSRQRIPCVMKQ-UHFFFAOYSA-N	No	0.9	187.03	0
441086	AC1L9AIN			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC(C(C(CC(=O)CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)C(=O)O)O)OC2C(C(C(C(O2)C)O)N)O	ZDFDJJJGIRGMBE-GGHLNKJMSA-N	No	-0.3	925.503	0
5282	STEAROYLCARNITINE CHLORIDE			C25H50NO4+	CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	FNPHNLNTJNMAEE-UHFFFAOYSA-O	No	8.1	428.374	1
11903	1-Ethyl-2-methylbenzene	C14572	HMDB0059819	C9H12	CCC1=CC=CC=C1C	HYFLWBNQFMXCPA-UHFFFAOYSA-N	No	3.5	120.094	0
67907	2,2,3,3,3-Pentafluoropropanal			C3HF5O	C(=O)C(C(F)(F)F)(F)F	IRPGOXJVTQTAAN-UHFFFAOYSA-N	No	1.5	147.995	0
73089	H 0294			C16H18N4O2	CC1=CC(=NC2=CC(=CC(=C2)C(=O)C)C(=O)C)N=C(N1C)N	ZXIPHGZDAXPXBX-UHFFFAOYSA-N	No	0.5	298.143	0
261474	2743-90-0			C10H12N2	C1C=CCNC1C2=CN=CC=C2	SOPPBXUYQGUQHE-UHFFFAOYSA-N	No	0.9	160.1	0
12417	Trimethylacetaldehyde			C5H10O	CC(C)(C)C=O	FJJYHTVHBVXEEQ-UHFFFAOYSA-N	No	1.1	86.073	0
12335	1-IODOPENTANE			C5H11I	CCCCCI	BLXSFCHWMBESKV-UHFFFAOYSA-N	No	3.6	197.991	0
465481	CHEMBL78671			C35H34N6O3	C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=CC=C7)O)O	QMCVFDPMIZPVDS-WZJLIZBTSA-N	No	4.6	586.269	0
492402	AZT & Estradiol			C28H37N5O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	WMGAUIXCVRBTPZ-GIJIETFHSA-N	Yes	NA	539.274	0
75088	Morpholine-4-carboxamide			C5H10N2O2	C1COCCN1C(=O)N	ZKWFSTHEYLJLEL-UHFFFAOYSA-N	No	-1.2	130.074	0
473785	AC1LARM9			C16H16N4OS2	C1N(CSC(=S)N1CC2=CC=CC=C2)NC(=O)C3=CC=NC=C3	NFVCDYAOTLKWBP-UHFFFAOYSA-N	No	2.9	344.077	0
353912	3-Dimethylamino-2-(4-methoxybenzoyl)propene			C13H17NO2	CN(C)CC(=C)C(=O)C1=CC=C(C=C1)OC	HRGGVRDUIMMKHK-UHFFFAOYSA-N	No	2	219.126	0
15689	2-Aminothiazoline			C3H6N2S	C1CSC(=N1)N	REGFWZVTTFGQOJ-UHFFFAOYSA-N	No	-0.2	102.025	0
466220	AC1LAD6E			C48H60N10O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=NC4=CC=CC=C4N3)O)O)NC(=O)N(C)CC5=NC6=CC=CC=C6N5	WUCMTKQJCYDYPR-YCDJVIHXSA-N	No	5.3	872.47	0
258192	piperazine-1-carboxamide			C5H11N3O	C1CN(CCN1)C(=O)N	IVXQBCUBSIPQGU-UHFFFAOYSA-N	No	-1.5	129.09	0
165234	02/11/4479			C21H36O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	YWYQTGBBEZQBGO-QARKZGPCSA-N	No	5.2	320.272	0
2685	CGP-20712			C23H25F3N4O5	CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F	GKJZEKSHCJELPL-UHFFFAOYSA-N	No	2.3	494.178	0
75519	Methyl tricosanoate			C24H48O2	CCCCCCCCCCCCCCCCCCCCCCC(=O)OC	VORKGRIRMPBCCZ-UHFFFAOYSA-N	No	11.7	368.365	0
11475	3-Ethylaniline			C8H11N	CCC1=CC(=CC=C1)N	AMKPQMFZCBTTAT-UHFFFAOYSA-N	No	2.1	121.089	0
74084	2-(phenylmethylene)-1-hydrazinecarboxamide			C8H9N3O	C1=CC=C(C=C1)C=NNC(=O)N	AKGUXECGGCUDCV-UHFFFAOYSA-N	No	1.3	163.075	0
132814	FK-633			C20H28N4O7	CC(C)C(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCCOC1=CC=C(C=C1)C(=N)N	JFCXCBBSUORTNS-YOEHRIQHSA-N	No	0.3	436.196	0
155712	72236-22-7			C12H17NO2	CCN(CC)C(=O)C1=CC(=CC=C1)CO	FRZJZRVZZNTMAW-UHFFFAOYSA-N	No	0.8	207.126	0
224791	2,6-dioxo-4-phenylpiperidine-3-carbonitrile			C12H10N2O2	C1C(C(C(=O)NC1=O)C#N)C2=CC=CC=C2	IYURKDRUWCARNP-UHFFFAOYSA-N	No	0.7	214.074	0
477413	5-Hydroxydeoxycytidine			C9H13N3O5	C1C(C(OC1N2C=C(C(=NC2=O)N)O)CO)O	CKZJTNZSBMVFSU-UBKIQSJTSA-N	No	-1.9	243.086	0
91551	3-Anilinopropane-1,2-diol			C9H13NO2	C1=CC=C(C=C1)NCC(CO)O	INHHFZUVCCBNTO-UHFFFAOYSA-N	No	1.2	167.095	0
89340	3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one			C15H12O2	C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)O	PWWCDTYUYPOAIU-UHFFFAOYSA-N	No	2.7	224.084	0
79711	4-(4-Nitrophenyl)butyric acid			C10H11NO4	C1=CC(=CC=C1CCCC(=O)O)[N+](=O)[O-]	WQMLUHZFRFCQDB-UHFFFAOYSA-N	No	2.2	209.069	0
482944	165315-14-0			C38H50N6O5S2	CC1=NC=C(S1)COC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)N(C)CC4=CSC(=N4)C(C)C)O	IBTJZDRNPNNZIO-UYDQTSAYSA-N	No	6.4	734.328	0
68168	9,12-Octadecadien-1-ol, (9Z,12Z)-			C18H34O	CCCCCC=CCC=CCCCCCCCCO	JXNPEDYJTDQORS-UHFFFAOYSA-N	No	6.8	266.261	0
455597	AC1L9T68			C14H22N3O7PS	CCOP(=O)(CC(=O)NC1=NC(=O)N(C=C1)C2CSC(O2)CO)OCC	SBTFKJHTFIGXNU-OLZOCXBDSA-N	No	-0.2	407.092	0
198351	N',N'-dimethyl-N-(1,3,7-trimethylpyrazolo[3,4-b]quinolin-4-yl)propane-1,3-diamine			C18H25N5	CC1=CC2=C(C=C1)C(=C3C(=NN(C3=N2)C)C)NCCCN(C)C	QCXVFERJHZWXNZ-UHFFFAOYSA-N	No	3.3	311.211	0
461036	CHEMBL342950			C44H52BrN7O6	CC(C)C(C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)C(C(C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=C(C=C5)Br	ZPLNKSVNSSPDBX-BMYMHALSSA-N	No	6.5	853.316	0
250457	Orgasteron acetate			C21H30O3	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)OC(=O)C	IVCRCPJOLWECJU-WJTCVZFGSA-N	No	3.4	330.219	0
97616	Tmndga			C22H30O4	CC(CC1=CC(=C(C=C1)OC)OC)C(C)CC2=CC(=C(C=C2)OC)OC	ORQFDHFZSMXRLM-UHFFFAOYSA-N	No	5.6	358.214	0
462203	Peptide 7140			C44H59N5O8	CC(C)CC(C(=O)NC(C(C)C)C(=O)N)OC(=O)C1CCN(CC1)C(=O)C(CC2=CC=CC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)OCC(C)C	BEDFWZHAUMLCKV-RNATXAOGSA-N	No	7.1	785.436	0
2936	AC1L1ET5			C6H14O12P2	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O	MCKAJXMRULSUKI-UHFFFAOYSA-N	No	-5.9	339.996	0
10566	2,3-DIMETHYL-1,3-BUTADIENE			C6H10	CC(=C)C(=C)C	SDJHPPZKZZWAKF-UHFFFAOYSA-N	No	3.1	82.078	0
98663	Acridine-9-carbaldehyde			C14H9NO	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)C=O	ISOCABSXIKQOOV-UHFFFAOYSA-N	No	3	207.068	0
13539	2-Hydroxypropyl methacrylate			C7H12O3	CC(COC(=O)C(=C)C)O	VHSHLMUCYSAUQU-UHFFFAOYSA-N	No	1	144.079	0
5141	NSC131114			C16H29N3O6S	CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	HXJDWCWJDCOHDG-UHFFFAOYSA-N	No	-1.8	391.178	0
466227	AC1LAD6Z			C40H55N9O6S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=NC=CS3)O)O)NC(=O)N(C)CC4=CSC(=N4)N	XSMMWPKCBQFJJK-BLGMTSQLSA-N	No	3.9	821.372	0
9591	BENZYL FLUORIDE			C7H7F	C1=CC=C(C=C1)CF	MBXXQYJBFRRFCK-UHFFFAOYSA-N	No	2.5	110.053	0
129668	2-(3,4-dimethoxystyryl)ethanol			C12H16O3	COC1=C(C=C(C=C1)C=CCCO)OC	HJXARZMWFOEQTO-UHFFFAOYSA-N	No	1.7	208.11	0
130245	Descyclopropyl Abacavir			C11H14N6O	C1C(C=CC1N2C=NC3=C2N=C(N=C3N)N)CO	ZKJUXHDSLJYKED-RQJHMYQMSA-N	No	0	246.123	0
159498	2'-Deoxy-2'-fluorothymidine			C10H13FN2O5	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F	GBBJCSTXCAQSSJ-JXOAFFINSA-N	No	-0.9	260.081	0
441048	Win-54954	C06493		C18H20Cl2N2O3	CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl	JJDHAOLOHQTGMG-UHFFFAOYSA-N	No	4.6	382.085	0
232267	2-formamidoacetamide			C3H6N2O2	C(C(=O)N)NC=O	XDASXSONAZHGKJ-UHFFFAOYSA-N	No	-1.5	102.043	0
92313	(-)-gamma-cadinene	C19738		C15H24	CC1=CC2C(CC1)C(=C)CCC2C(C)C	WRHGORWNJGOVQY-RBSFLKMASA-N	No	4.3	204.188	0
133658	WR-242511			C22H35N3O2	CCCCCCOC1=C(C=C(C2=NC=CC(=C12)C)NC(C)CCCN)OC	RDIBJGVCLJKGFR-UHFFFAOYSA-N	No	5	373.273	0
91662	2,2',4,6,6'-pentachlorobiphenyl			C12H5Cl5	C1=CC(=C(C(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl	MTCPZNVSDFCBBE-UHFFFAOYSA-N	No	5.8	325.88	0
460914	CHEMBL81028			C16H20N2O3	CCC1=C(N(C(=O)NC1=O)COCC)CC2=CC=CC=C2	ZPMSFPSRIQLYQI-UHFFFAOYSA-N	No	2.3	288.147	0
238518	1,2-diphenylpropan-1-one			C15H14O	CC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2	CQLXSFDDEBUZQZ-UHFFFAOYSA-N	No	3.3	210.104	0
464152	5-Tetradecenoic acid, (5Z)-			C14H26O2	CCCCCCCCC=CCCCC(=O)O	AFGUVBVUFZMJMX-UHFFFAOYSA-N	No	5.1	226.193	0
448632	4-(4-Chlorophenyl)-1H-imidazole			C9H7ClN2	C1=CC(=CC=C1C2=CN=CN2)Cl	DVKIFCXVRCGAEE-UHFFFAOYSA-N	No	2.4	178.03	0
471097	NSC662832			C24H38BrN5O5	CCCCCCCCCCCCC(C(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])Br	AHZAVFLAKVLEHT-CIKZGZDFSA-N	No	7.6	555.206	0
443894	(R)-(+)-Tolvaptan	D01213		C26H25ClN2O3	CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)O)C	GYHCTFXIZSNGJT-XMMPIXPASA-N	No	4.8	448.155	0
442630	Carpaine	C10135		C28H50N2O4	CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)NC3C	AMSCMASJCYVAIF-QCVMBYIASA-N	No	6.3	478.377	0
67956	5,6-Dihydroxyuracil			C4H4N2O4	C1(=C(NC(=O)NC1=O)O)O	YFQOVSGFCVQZSW-UHFFFAOYSA-N	No	-1.3	144.017	0
471598	AC1LANGU			C37H44N6O6	CC1=CN=C(C=N1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	ZDQICIPBRYTCIF-DYTOPAQESA-N	No	4.4	668.332	0
258216	ethyl 1-naphthylcarbamate			C13H13NO2	CCOC(=O)NC1=CC=CC2=CC=CC=C21	ARNSTSIXMKZQBC-UHFFFAOYSA-N	No	2.4	215.095	0
119930	1,3,5-Triphenylcyclohexane	C15437	HMDB0037518	C24H24	C1C(CC(CC1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	YVPJVAWPIRGOJN-UHFFFAOYSA-N	No	6.9	312.188	0
453845	Tsao-m(3)T			C25H45N3O8SSi2	CC1=CN(C(=O)N(C1=O)C)C2C(C3(C(O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C	KZKYYGSZDVZKNJ-XNPIEGOSSA-N	No	NA	603.247	0
17461	UNII-R1UJK1UY9R			C34H28N6O16S4	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O	OHMJKMNGYYWCHB-UHFFFAOYSA-N	No	3.6	904.044	0
478	AC1L19BS			C6H16O18P4	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O	CIPFCGZLFXVXBG-UHFFFAOYSA-N	No	-8.1	499.929	0
466213	AC1LAD5T			C40H54N8O6S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CSC=N3)O)O)NC(=O)N(C)CC4=CSC=N4	YVDASKDJCJEOIG-DUHDERJQSA-N	No	4.2	806.361	0
451378	AC1L9PLS			C10H13N3O3	CC1=CN(C(=O)N=C1N)C2C=CC(O2)CO	AUVLGULYQNVLGA-JGVFFNPUSA-N	No	-1.2	223.096	0
442114	Rhynchophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-OFFWNCNGSA-N	No	2.3	384.205	0
447053	3zi8			C6H12O4	CC1C(C(C(CO1)O)O)O	KBVSUNBCTPQWJL-KCDKBNATSA-N	No	-1.6	148.074	0
128928	Glycyl-histidyl-arginyl-proline			C19H31N9O5	C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CN=CN2)NC(=O)CN)C(=O)O	YVHCULPWZYVJEK-IHRRRGAJSA-N	No	-5.3	465.245	0
466564	"4-amino-1-[(2r,5s)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one; 1-[(2r,5s)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione"			C19H25N5O7	CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO.C1CC(OC1CO)N2C=CC(=NC2=O)N	BBCRCTDRTDYLJT-CIHJXTAISA-N	Yes	NA	435.175	0
259327	Leu-leu-leu		HMDB0094648	C18H35N3O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)N	DNDWZFHLZVYOGF-UHFFFAOYSA-N	No	-0.9	357.263	0
11634	6-Octadecenoic acid, (6Z)-			C18H34O2	CCCCCCCCCCCC=CCCCCC(=O)O	CNVZJPUDSLNTQU-UHFFFAOYSA-N	No	7.3	282.256	0
874	2-methylbut-2-enedioic acid			C5H6O4	CC(=CC(=O)O)C(=O)O	HNEGQIOMVPPMNR-UHFFFAOYSA-N	No	-0.1	130.027	0
154380	4-Cyano-1,2,3,4-tetrahydro-1-naphthaleneacetonitrile			C14H14N2	C1CC(C2=CC=CC=C2C1CCC#N)C#N	JRUGFHHEKLYFPC-UHFFFAOYSA-N	No	2.4	210.116	0
470897	6-Methylpyrazine-2-carboxylic acid			C6H6N2O2	CC1=NC(=CN=C1)C(=O)O	YDSUJIRXXROKQG-UHFFFAOYSA-N	No	0.5	138.043	0
131182	130194-90-0			C20H17N3O4	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC=C(C5=C4)N)O	FUXVKZWTXQUGMW-UHFFFAOYSA-N	No	0.3	363.122	0
243725	Dihydrorotenone			C23H24O6	CC(C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC	DTFARBHXORYQBF-HBGVWJBISA-N	No	4.2	396.157	0
100821	71735-32-5			C6H3F5N2O	C1=CN(C=N1)C(=O)C(C(F)(F)F)(F)F	VZUSRIIEPFQBNE-UHFFFAOYSA-N	No	1.4	214.017	0
16320	4-DECANOL			C10H22O	CCCCCCC(CCC)O	DTDMYWXTWWFLGJ-UHFFFAOYSA-N	No	3.8	158.167	0
97871	3,4-Heptanediol			C7H16O2	CCCC(C(CC)O)O	ZNZZFXONMYVVGZ-UHFFFAOYSA-N	No	1.1	132.115	0
94159	Icos-9-enoic acid			C20H38O2	CCCCCCCCCCC=CCCCCCCCC(=O)O	LQJBNNIYVWPHFW-UHFFFAOYSA-N	No	7.6	310.287	0
10722	2-Methylbenzaldehyde	C07214	HMDB0029636	C8H8O	CC1=CC=CC=C1C=O	BTFQKIATRPGRBS-UHFFFAOYSA-N	No	2.1	120.058	0
88446	7-Chlorobenz(a)anthracene			C18H11Cl	C1=CC=C2C(=C1)C=CC3=C(C4=CC=CC=C4C=C32)Cl	SBPAFMRNDOFNLB-UHFFFAOYSA-N	No	6.3	262.055	0
90348	H-Glu-Pna			C11H13N3O5	C1=CC(=CC=C1NC(=O)C(CCC(=O)O)N)[N+](=O)[O-]	JXQXNQKTUGNZLD-VIFPVBQESA-N	No	-2.4	267.086	0
223588	3-phenyl-2-thioxopropanoic acid			C9H8O2S	C1=CC=C(C=C1)CC(=S)C(=O)O	MKEFQJVTBFZDGF-UHFFFAOYSA-N	No	1.9	180.025	0
98941	Ormeloxifene			C30H35NO3	CC1(C(C(C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)C	XZEUAXYWNKYKPL-UHFFFAOYSA-N	No	6.2	457.262	0
69702	3-Cyclohexylpropanoic acid			C9H16O2	C1CCC(CC1)CCC(=O)O	HJZLEGIHUQOJBA-UHFFFAOYSA-N	No	2.8	156.115	0
292583	2-Acetamido-4-methylphenol			C9H11NO2	CC1=CC(=C(C=C1)O)NC(=O)C	DSEQJUPGRWESKP-UHFFFAOYSA-N	No	1.4	165.079	0
482951	165315-21-9			C37H47N5O6S2	CC(C)C1=NC(=CS1)CCOC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	QMADZRJIMKMMAK-BBXFGWPUSA-N	No	6.9	721.297	0
445340	P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE			C12H17NO6	C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O	MIAKOEWBCMPCQR-IIRVCBMXSA-N	No	-1	271.106	0
162730	2',4'-Difluorobiphenyl-4-acetic acid			C14H10F2O2	C1=CC(=CC=C1CC(=O)O)C2=C(C=C(C=C2)F)F	ALNGFJXTPDCAMM-UHFFFAOYSA-N	No	3.2	248.065	0
477010	(4R)-4-(2-cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one			C14H9F5N2O	C1CC1C#CC2(C3=C(C=CC(=C3F)F)NC(=O)N2)C(F)(F)F	QCNJQJJFXFJVCX-CYBMUJFWSA-N	No	3	316.064	0
456568	1-(4-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]prop-2-en-1-one			C16H22N2O2	CN1CCN(CC1)CC(=C)C(=O)C2=CC=C(C=C2)OC	ZFVNAZBJOBDRJB-UHFFFAOYSA-N	No	1.8	274.168	0
132961	Dapitant			C37H39NO4	CC(C1=CC=CC=C1OC)C(=O)N2CC3C(C2)C(CCC3(C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6OC)O	CCIWVEMVBWEMCY-RCFOMQFPSA-N	No	6.7	561.288	0
17501	2918-83-4			C12H10N2O4S	C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)O	CNYMBHPFLJWLJW-UHFFFAOYSA-N	No	2.1	278.036	0
135920	(2S,5R,6R)-6-(2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid			C16H19N3O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C	LSQZJLSUYDQPKJ-UWFZAAFLSA-N	No	-2	365.105	0
152151	Serotonin O-sulfate			C10H12N2O4S	C1=CC2=C(C=C1OS(=O)(=O)O)C(=CN2)CCN	JFWYSGGSCOOBGK-UHFFFAOYSA-N	No	-2.7	256.052	0
524	Oxaloglycolate	C03459		C4H4O6	C(C(=O)C(=O)O)(C(=O)O)O	RMHHUKGVZFVHED-UHFFFAOYSA-N	No	-1.2	148.001	0
11587	1,4-PENTADIENE			C5H8	C=CCC=C	QYZLKGVUSQXAMU-UHFFFAOYSA-N	No	2.5	68.063	0
446808	1kug			C20H23N5O6	C1CC(=O)NC1C(=O)NC(CC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O	PEKCKCSKJLOOLM-KKUMJFAQSA-N	No	-1.7	429.165	0
26196	(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl) acetate			C23H27ClO4	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C=CC34C)Cl)C)OC(=O)C	CGBCCZZJVKUAMX-UHFFFAOYSA-N	No	3.8	402.16	0
2791	AC1L1EH5			C25H32ClFO5	CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl	CBGUOGMQLZIXBE-UHFFFAOYSA-N	No	3.8	466.192	0
73342	Prestwick0_001063		HMDB0014873	C21H21N	CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32	OZGNYLLQHRPOBR-UHFFFAOYSA-N	No	5.1	287.167	0
12580	4-PROPYLPHENOL	C14311	HMDB0032625	C9H12O	CCCC1=CC=C(C=C1)O	KLSLBUSXWBJMEC-UHFFFAOYSA-N	No	3.2	136.089	0
27642	2-(2-Methoxyethoxy)acetic acid			C5H10O4	COCCOCC(=O)O	CLLLODNOQBVIMS-UHFFFAOYSA-N	No	-0.5	134.058	0
7867	ALLYLTRICHLOROSILANE			C3H5Cl3Si	C=CC[Si](Cl)(Cl)Cl	HKFSBKQQYCMCKO-UHFFFAOYSA-N	No	NA	173.923	0
69700	4-Methoxy-N,N-dimethylaniline			C9H13NO	CN(C)C1=CC=C(C=C1)OC	ZTKDMNHEQMILPE-UHFFFAOYSA-N	No	2.3	151.1	0
493458	CHEMBL300091			C17H21N3O4	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)NC	UQKVXJXELOCILO-FPMFFAJLSA-N	No	1.8	331.153	0
466167	AC1LAD2W			C42H52N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=N3)O)O)NC(=O)OCC4=CC=CC=N4	HKIRXDARVDUJOP-KMNHAHIVSA-N	No	4.8	768.385	0
441768	AC1L9BMM			C15H10O6	C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O	PNIFOHGQPKXLJE-UHFFFAOYSA-N	No	2.2	286.048	0
13068	9-METHYLANTHRACENE			C15H12	CC1=C2C=CC=CC2=CC3=CC=CC=C13	CPGPAVAKSZHMBP-UHFFFAOYSA-N	No	5.1	192.094	0
471077	NSC671056			C21H32ClN5O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCOCCCCCCCCCl)N=[N+]=[N-]	HFOURPHQOMINAQ-RCCFBDPRSA-N	No	3.5	485.204	0
78915	5-Chloro-1-pentanol			C5H11ClO	C(CCO)CCCl	DCBJCKDOZLTTDW-UHFFFAOYSA-N	No	1.2	122.05	0
471084	NSC659921			C22H34BrN5O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCBr)N=[N+]=[N-]	UKIHCZVLKVRQKS-IPMKNSEASA-N	No	5.6	527.174	0
104009	4-(4-methylphenyl)butan-1-ol			C11H16O	CC1=CC=C(C=C1)CCCCO	MUQMCEBEBSCGLB-UHFFFAOYSA-N	No	2.7	164.12	0
61670	5-Methylquinoxaline		HMDB0033178	C9H8N2	CC1=C2C(=CC=C1)N=CC=N2	CQLOYHZZZCWHSG-UHFFFAOYSA-N	No	2	144.069	0
270351	hydroxyaminoguanidine			CH6N4O	C(=NNO)(N)N	SFLGYXJPUYEREE-UHFFFAOYSA-N	No	-0.8	90.054	0
14566	methyl 2-benzamidoacetate		HMDB0000859	C10H11NO3	COC(=O)CNC(=O)C1=CC=CC=C1	XTKVNQKOTKPCKM-UHFFFAOYSA-N	No	0.8	193.074	0
92429	1,2,3,4-Tetrabromodibenzo-p-dioxin			C12H4Br4O2	C1=CC=C2C(=C1)OC3=C(O2)C(=C(C(=C3Br)Br)Br)Br	AKUPIABWVUYZPX-UHFFFAOYSA-N	No	7.4	499.69	0
455016	DAH & ddC			C13H21N5O7	C1CC(OC1CO)N2C=CC(=NC2=O)N.C(C(C(=O)O)N)C(=O)NO	XZRGVHACMSWNBH-VSBPEFFJSA-N	Yes	NA	359.144	0
472418	Moxifloxacin & INH			C27H32ClFN6O5	COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.C1=CN=CC=C1C(=O)NN.Cl	ZVJADKQHHYFJQM-UHFFFAOYSA-N	Yes	NA	574.211	0
152802	2-hexadecenoic acid			C16H30O2	CCCCCCCCCCCCCC=CC(=O)O	ZVRMGCSSSYZGSM-UHFFFAOYSA-N	No	7	254.225	0
5626	CHEMBL16410			C17H27NO2	CCCN(CCC)C1CC2=CC(=C(C=C2C1)OC)OC	UOLJKAPABHXFRE-UHFFFAOYSA-N	No	4.1	277.204	0
432273	AC1L8T40			C25H22F6N2O	C1CCNC(C1)C(C2=CC(=NC(=C2)C3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C(F)(F)F)O	QFSFJKOAOYSRNK-UHFFFAOYSA-N	No	5.6	480.164	0
60832	135525-77-8			C18H21N3O2	CCC1=C(NC(=O)C(=C1)NCC2=NC3=C(C=CC(=C3O2)C)C)C	VDZJXIOFISBBLT-UHFFFAOYSA-N	No	3.2	311.163	0
155802	Naringeninchalcone			C15H12O5	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O)O)O	YQHMWTPYORBCMF-UHFFFAOYSA-N	No	2.8	272.068	0
168615	NA			C42H83NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	WTJKGGKOPKCXLL-RRHRGVEJSA-O	No	13.7	760.586	1
7823	1,2,6-HEXANETRIOL	C20334		C6H14O3	C(CCO)CC(CO)O	ZWVMLYRJXORSEP-UHFFFAOYSA-N	No	-0.7	134.094	0
66238	3,3'-Dichlorobisphenol A			C15H14Cl2O2	CC(C)(C1=CC(=C(C=C1)O)Cl)C2=CC(=C(C=C2)O)Cl	XBQRPFBBTWXIFI-UHFFFAOYSA-N	No	5.3	296.037	0
4840	NSC 242267			C17H19NO3	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	MXXWOMGUGJBKIW-UHFFFAOYSA-N	No	3.5	285.136	0
473026	(4R)-N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]-5,5-dimethyl-thiazolidine-4-carboxamide			C31H34ClN3O5S	CC1=C(C=CC=C1O)C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSC(C3C(=O)NCC4=CC=CC=C4Cl)(C)C)O	ZGQZLXSZBYZZLN-DOEKTCAHSA-N	No	4.7	595.191	0
123965	111555-58-9			C26H25NO4	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8O6	ZHVWWEYETMPAMX-PCWWUVHHSA-N	No	3.6	415.178	0
92236	2-(2-naphthyloxy)propanoic acid	C11491		C13H12O3	CC(C(=O)O)OC1=CC2=CC=CC=C2C=C1	HMIVVAPMRQMNAK-UHFFFAOYSA-N	No	3.5	216.079	0
78457	O-benzyl-L-serine			C10H13NO3	C1=CC=C(C=C1)COCC(C(=O)O)N	IDGQXGPQOGUGIX-VIFPVBQESA-N	No	-2	195.09	0
71814	Fluoresone			C8H9FO2S	CCS(=O)(=O)C1=CC=C(C=C1)F	PRNNIHPVNFPWAH-UHFFFAOYSA-N	No	1.6	188.031	0
85194	(Diethylamino)methanol			C5H13NO	CCN(CC)CO	NTMDBTSKNAXHGK-UHFFFAOYSA-N	No	0.4	103.1	0
486382	AC1LAE68			C20H14BrN5O	CC1=CC(=CC(=C1OC2=NC(=NC=C2Br)NC3=CC=C(C=C3)C#N)C)C#N	GNELAKVSOPMFKN-UHFFFAOYSA-N	No	4.8	419.038	0
4860	AC1L1J4B			C20H34O2	CC(=CCCC(=CCCC(=CCCC(=CCO)C)CO)C)C	SUWYPNNPLSRNPS-UHFFFAOYSA-N	No	5.4	306.256	0
11084	1,2,3,4-TETRAFLUOROBENZENE			C6H2F4	C1=CC(=C(C(=C1F)F)F)F	SOZFIIXUNAKEJP-UHFFFAOYSA-N	No	2.3	150.009	0
62738	1-((Diiodomethyl)sulfonyl)-4-methylbenzene			C8H8I2O2S	CC1=CC=C(C=C1)S(=O)(=O)C(I)I	XOILGBPDXMVFIP-UHFFFAOYSA-N	No	3.8	421.833	0
13436	Phenyl disulfide		HMDB0031823	C12H10S2	C1=CC=C(C=C1)SSC2=CC=CC=C2	GUUVPOWQJOLRAS-UHFFFAOYSA-N	No	4.4	218.022	0
482958	165315-29-7			C35H44N6O6S	CC(C)C1=NC(=CO1)CN(C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	QSZJUKVVXSQWND-WQMHXLODSA-N	No	4.5	676.304	0
36304	2,3,4,4'-TETRACHLOROBIPHENYL	C14361		C12H6Cl4	C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl	XLDBTRJKXLKYTC-UHFFFAOYSA-N	No	6.5	291.919	0
466200	AC1LAD4Z			C42H56N6O8S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)CCC3=CC=CC=N3)O)O)NS(=O)(=O)CCC4=CC=CC=N4	KLRIZXBSDAYEGJ-CBWSFEMASA-N	No	4.5	836.36	0
150875	Formylpyruvate	C02150		C4H4O4	C(C=O)C(=O)C(=O)O	YEZSWHPLZBZVLH-UHFFFAOYSA-N	No	-0.7	116.011	0
462201	LB71350			C33H45N3O8S	CC(C)C(C(=O)C1=CC=CC=C1)NC(=O)CC2C(O2)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)S(=O)(=O)C)NC(=O)OC(C)C	ISHSAXQRFWKOGL-TYRXYZALSA-N	No	3.9	643.293	0
14611	6'-hydroxychalcone			C15H12O2	C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2O	AETKQQBRKSELEL-UHFFFAOYSA-N	No	3.9	224.084	0
197946	WR 7930			C21H20Cl2N2O	C1CCNC(C1)C(C2=CC(=NC3=C(C=C(C=C23)Cl)Cl)C4=CC=CC=C4)O	ALUZCFMOHFZLKV-UHFFFAOYSA-N	No	4.7	386.095	0
19105	Embramine	D07889	HMDB0240239	C18H22BrNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Br)OCCN(C)C	URSRSKSNFPUKGH-UHFFFAOYSA-N	No	4.2	347.088	0
7933	3-Chlorophenol	C14270		C6H5ClO	C1=CC(=CC(=C1)Cl)O	HORNXRXVQWOLPJ-UHFFFAOYSA-N	No	2.5	128.003	0
461991	Aza-dipeptide analog			C33H55N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)N(C)C(=O)OC)O)N(C)C(=O)OC	HKYDOFDFNOBMQB-DZUOILHNSA-N	No	5.5	633.41	0
174512	1-(2-aminoethylamino)ethanol			C4H12N2O	CC(NCCN)O	IRTOOLQOINXNHY-UHFFFAOYSA-N	No	-1.3	104.095	0
482943	165315-13-9			C38H50N6O5S2	CC1=NC=C(S1)COC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)N(C)CC4=CSC(=N4)C(C)C)O	VHJDPWDYAXKPPD-UYDQTSAYSA-N	No	6.4	734.328	0
473784	AC1LARM6			C13H18N4OS2	CCCCN1CN(CSC1=S)NC(=O)C2=CC=NC=C2	HSZKWSZBCBTASS-UHFFFAOYSA-N	No	2.6	310.092	0
78418	2-Propyl-2-oxazoline			C6H11NO	CCCC1=NCCO1	GXCJLVVUIVSLOQ-UHFFFAOYSA-N	No	0.6	113.084	0
466181	AC1LAD3K			C52H70N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N3CCN(CC3)CC4=CC=CC=C4)O)O)NC(=O)N5CCN(CC5)CC6=CC=CC=C6	WSWUKLFQIUTAHS-NCENMTFKSA-N	No	5.7	902.542	0
130395	4-(4-Guanidinobenzoyloxy)phenylacetate			C16H15N3O4	C1=CC(=CC=C1CC(=O)O)OC(=O)C2=CC=C(C=C2)N=C(N)N	XTKGXPFBKPYFDW-UHFFFAOYSA-N	No	1.3	313.106	0
54337	1,2,3,4,6,7-HEXACHLORODIBENZOFURAN			C12H2Cl6O	C1=CC(=C(C2=C1C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl	SNWFMKXFMVHBKD-UHFFFAOYSA-N	No	7.3	373.821	0
447638	(2R)-3-sulfanylpropane-1,2-diol			C3H8O2S	C(C(CS)O)O	PJUIMOJAAPLTRJ-GSVOUGTGSA-N	No	-0.8	108.025	0
417161	ZINC97943291			C48H40N4O4	COC1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CC=C(C=C7)OC)N5)C8=CC=C(C=C8)OC)C9=CC=C(C=C9)OC)N3	SMDJXPAVBUNVMX-UHFFFAOYSA-N	No	10.7	736.305	0
441541	alpha-amanitin			C39H54N10O14S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	CIORWBWIBBPXCG-JAXJKTSHSA-N	No	-4.4	918.354	0
92783	Totarol			C20H30O	CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C)C)O	ZRVDANDJSTYELM-FXAWDEMLSA-N	No	6.7	286.23	0
9526	Methyl trifluoromethanesulfonate			C2H3F3O3S	COS(=O)(=O)C(F)(F)F	OIRDBPQYVWXNSJ-UHFFFAOYSA-N	No	0.9	163.975	0
466203	AC1LAD58			C42H56N6O8S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)CCC3=CC=NC=C3)O)O)NS(=O)(=O)CCC4=CC=NC=C4	FYYYKNWQBZKSCA-CBWSFEMASA-N	No	4.4	836.36	0
471087	NSC662831			C28H39N5O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCC3=CC=CC=C3)N=[N+]=[N-]	RWVORZSWUSWGNW-ISJGIBHGSA-N	No	7.2	525.295	0
7236	2-BROMOTOLUENE			C7H7Br	CC1=CC=CC=C1Br	QSSXJPIWXQTSIX-UHFFFAOYSA-N	No	3.5	169.973	0
477567	AC1L9X5B			C6H7NO4S	CC(=O)N1C(CSC1=O)C(=O)O	YNWKHYNYUDYSDP-BYPYZUCNSA-N	No	-0.1	189.01	0
17082	Didodecyl phthalate			C32H54O4	CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCC	PUFGCEQWYLJYNJ-UHFFFAOYSA-N	No	13.4	502.402	0
354616	Gentianine	C06525		C10H9NO2	C=CC1=C2CCOC(=O)C2=CN=C1	DFNZYFAJQPLJFI-UHFFFAOYSA-N	No	1.5	175.063	0
490601	benzyl (3aS,6S,6aR)-4-(2,4-dinitrophenyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate			C21H20N4O7	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]	UHWIRYWZSDMBED-SOVGHPHASA-N	No	2.9	440.133	0
87071	Tyrosylleucine			C15H22N2O4	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	AUEJLPRZGVVDNU-STQMWFEESA-N	No	-1.8	294.158	0
76889	4-Phenyl-1-butanol			C10H14O	C1=CC=C(C=C1)CCCCO	LDZLXQFDGRCELX-UHFFFAOYSA-N	No	2.3	150.104	0
243907	2,3-Diphenylpyrazine		HMDB0032981	C16H12N2	C1=CC=C(C=C1)C2=NC=CN=C2C3=CC=CC=C3	PTZIVVDMBCVSMR-UHFFFAOYSA-N	No	3.1	232.1	0
32343	ROSE BENGAL	C20347		C20H2Cl4I4Na2O5	C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+]	UWBXIFCTIZXXLS-UHFFFAOYSA-L	Yes	NA	1017.46	0
9126	Dibenzo[a,e]pyrene	C19393		C24H14	C1=CC=C2C3=C4C(=CC2=C1)C5=CC=CC=C5C6=CC=CC(=C64)C=C3	KGHMWBNEMFNJFZ-UHFFFAOYSA-N	No	7.3	302.11	0
16691	2,3,4-TRIMETHYLPYRIDINE			C8H11N	CC1=C(C(=NC=C1)C)C	HOPRXXXSABQWAV-UHFFFAOYSA-N	No	2	121.089	0
70342	4-Nitroperoxybenzoic acid			C7H5NO5	C1=CC(=CC=C1C(=O)OO)[N+](=O)[O-]	ZJAFQAPHWPSKRZ-UHFFFAOYSA-N	No	1.4	183.017	0
469663	CHEMBL266007			C38H51N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	BYEWWQZDUPJZHX-ZWDYZTTJSA-N	No	6.2	689.379	0
469649	CHEMBL349010			C41H48N8O3	CCCNC1=NNC2=C1C=C(C=C2)CN3C(C(C(C(N(C3=O)CC4=CC5=C(C=C4)NN=C5NCCC)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7	IPITVBZBTYXTRI-RNATXAOGSA-N	No	7	700.385	0
208822	Dexlofexidine			C11H12Cl2N2O	CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl	KSMAGQUYOIHWFS-ZETCQYMHSA-N	No	2.6	258.033	0
157574	FANDOSENTAN			C25H18F3NO6S	CCC1=C2C(=CC(=C1)C3=C(N(S(=O)(=O)C4=CC=CC=C43)C5=CC=CC=C5C(F)(F)F)C(=O)O)OCO2	YMGQBWRXNCAABF-UHFFFAOYSA-N	No	5.2	517.081	0
482950	165315-20-8			C37H47N5O6S2	CC(C)C1=NC(=CS1)CCOC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	XKWQGXFQDDMTNZ-BBXFGWPUSA-N	No	6.9	721.297	0
138701	Fenchane			C10H18	CC1(CC2(CCC1C2)C)C	HINAOCRDJFBYGD-UHFFFAOYSA-N	No	4	138.141	0
81837	N-(2-Methyl-1-oxoallyl)methacrylamide			C8H11NO2	CC(=C)C(=O)NC(=O)C(=C)C	ABGYXXMZWPKYAU-UHFFFAOYSA-N	No	1.3	153.079	0
49901	AC1L2MKC			C25H24F6N4	CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C	IQVNEKKDSLOHHK-UHFFFAOYSA-N	No	6.4	494.191	0
30100	HSDB 3467			C29H40O9	CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O	OWPWFVVPBYFKBG-UHFFFAOYSA-N	No	0.9	532.267	0
88798	3-(Triethoxysilyl)propyl methacrylate			C13H26O5Si	CCO[Si](CCCOC(=O)C(=C)C)(OCC)OCC	URDOJQUSEUXVRP-UHFFFAOYSA-N	No	NA	290.155	0
82600	4,4'-Dibromooctafluorobiphenyl			C12Br2F8	C1(=C(C(=C(C(=C1F)F)Br)F)F)C2=C(C(=C(C(=C2F)F)Br)F)F	YXLMNFVUNLCJJY-UHFFFAOYSA-N	No	5.7	455.822	0
91747	Fluxofenim	C18735		C12H11ClF3NO3	C1COC(O1)CON=C(C2=CC=C(C=C2)Cl)C(F)(F)F	UKSLKNUCVPZQCQ-UHFFFAOYSA-N	No	3.9	309.038	0
7453	4-sec-Butylphenol	C14139		C10H14O	CCC(C)C1=CC=C(C=C1)O	ZUTYZAFDFLLILI-UHFFFAOYSA-N	No	3.1	150.104	0
64972	Calanolide A	C09147		C22H26O5	CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O	NIDRYBLTWYFCFV-FMTVUPSXSA-N	No	3.8	370.178	0
164827	Cu(II) oxide			CuO	[O-2].[Cu+2]	KKCXRELNMOYFLS-UHFFFAOYSA-N	Yes	NA	78.925	0
493460	benzyl (3aS,6S,6aR)-6-methyl-4-(4-nitrophenyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate			C21H21N3O5	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C4=CC=C(C=C4)[N+](=O)[O-]	KDMQYOYMUUPWEQ-ZOCIIQOWSA-N	No	3	395.148	0
10041	NEOPENTANE			C5H12	CC(C)(C)C	CRSOQBOWXPBRES-UHFFFAOYSA-N	No	2.5	72.094	0
404592	UNII-6029HGL0QP			C5H13FNO+	C[N+](C)(CCO)CF	PBVFROWIWWGIFK-UHFFFAOYSA-N	No	0	122.098	1
75991	Triisooctylamine			C24H51N	CC(C)CCCCCN(CCCCCC(C)C)CCCCCC(C)C	YKGBNAGNNUEZQC-UHFFFAOYSA-N	No	9.6	353.402	0
83309	1-Hexadecanaminium, N,N,N-triethyl-			C22H48N+	CCCCCCCCCCCCCCCC[N+](CC)(CC)CC	ADBMSVFHVFJBFR-UHFFFAOYSA-N	No	9.1	326.379	1
453454	AC1L9QZN			C11H16F2N5O12P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)N=[N+]=[N-]	JUUPLNBGGKLDFT-XLPZGREQSA-N	No	-2.6	540.998	0
16920	1,5-Pentanediol dimethanesulfonate			C7H16O6S2	CS(=O)(=O)OCCCCCOS(=O)(=O)C	QTNVULGCBFTXBM-UHFFFAOYSA-N	No	-0.2	260.039	0
323276	AC1L889U			C14H15ClO5	CC=C(C1=CC(=O)C23CC2C4(COC1(C3(O4)O)O)C)Cl	YTCQFLFGFXZUSN-UHFFFAOYSA-N	No	-0.6	298.061	0
128018	GR55562			C23H25N3O2	CN(C)CCCC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3)O	ZAGAUUVCYGSPBP-UHFFFAOYSA-N	No	3.6	375.195	0
469661	CHEMBL332042			C37H49N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	VEOLQCNMFWRLEI-YRCZKMHPSA-N	No	5.8	675.363	0
473027	AC1LAQ8X			C32H34F3N3O5S	CC1=C(C=CC=C1O)C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSC(C3C(=O)NCC4=CC=CC=C4C(F)(F)F)(C)C)O	OSMFDXVRRXKNFT-DOEKTCAHSA-N	No	5	629.217	0
456497	Clarithromycin & Ethambutol			C48H93N3O15	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CCC(CO)NCCNC(CC)CO	ALHUVKCMTGEIKR-JKLTYYQISA-N	Yes	NA	951.661	0
62327	DTXSID5052543			C13H20O	CC(=O)C=CC1C(=C)CCCC1(C)C	SFEOKXHPFMOVRM-UHFFFAOYSA-N	No	3.2	192.151	0
493456	CHEMBL298170			C17H20N2O5	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)OC	JRZYDSARXPRVQB-FPMFFAJLSA-N	No	1.8	332.137	0
477571	98155-24-9			C6H9NO3S	CCOC(=O)C1CSC(=O)N1	YIXFAUAZZLBCMW-BYPYZUCNSA-N	No	0.6	175.03	0
189921	A 73209			C10H14N2O5	CC1=CN(C(=O)NC1=O)C2C(C(O2)CO)CO	NRDGYJVGNAAHDO-ZXFLCMHBSA-N	No	-1.7	242.09	0
132257	AC1L30NS			C31H60O5	CCCCCCCCCCCCCC(=O)C(C(CO)O)(C(=O)CCCCCCCCCCCCC)O	WEPMPNRXSPALDE-UHFFFAOYSA-N	No	10.3	512.444	0
125601	4-Nitrosoprocainamide			C13H19N3O2	CCN(CC)CCNC(=O)C1=CC=C(C=C1)N=O	HVBDBNBRWGIRLT-UHFFFAOYSA-N	No	0.9	249.148	0
122186	Brl35135A			C20H24ClNO4	CC(CC1=CC=C(C=C1)OCC(=O)OC)NCC(C2=CC(=CC=C2)Cl)O	ZFLBZHXQAMUEFS-UHFFFAOYSA-N	No	3.6	377.139	0
94168	2,6-Dideoxy-D-ribo-hexose			C6H12O4	CC(C(C(CC=O)O)O)O	JWFRNGYBHLBCMB-NGJCXOISSA-N	No	-1.8	148.074	0
98537	3,3',3''-Nitrilotripropionic Acid			C9H15NO6	C(CN(CCC(=O)O)CCC(=O)O)C(=O)O	IWTIBPIVCKUAHK-UHFFFAOYSA-N	No	-3.5	233.09	0
466217	AC1LAD65			C40H54N8O6S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=NC=CS3)O)O)NC(=O)N(C)CC4=NC=CS4	ZKAHZOFVRUTLSI-ZWIQOVBXSA-N	No	4.2	806.361	0
455599	AC1L9T6E			C14H21N3O11P2S	COP(=O)(C(=O)NC1=NC(=O)N(C=C1)C2CSC(O2)COC(=O)P(=O)(OC)OC)OC	UAXLWWBWVATIOL-MNOVXSKESA-N	No	-1.4	501.037	0
24358	N-Vinylmaleimide			C6H5NO2	C=CN1C(=O)C=CC1=O	KZCSJWFLPQFDNW-UHFFFAOYSA-N	No	0	123.032	0
62346	495-62-5			C15H24	CC1=CCC(=C(C)CCC=C(C)C)CC1	XBGUIVFBMBVUEG-UHFFFAOYSA-N	No	4.7	204.188	0
23686	2-METHYLQUINOXALINE			C9H8N2	CC1=NC2=CC=CC=C2N=C1	ALHUXMDEZNLFTA-UHFFFAOYSA-N	No	1.6	144.069	0
70112	Cyclopropylbenzene			C9H10	C1CC1C2=CC=CC=C2	VFSFCYAQBIPUSL-UHFFFAOYSA-N	No	3.3	118.078	0
95983	4344-85-8			C8H8N2S	C1=CC=C2C(=C1)NC(=N2)CS	XGIDEUICZZXBFQ-UHFFFAOYSA-N	No	1.9	164.041	0
14870	2-Hydroxypropyl dodecanoate			C15H30O3	CCCCCCCCCCCC(=O)OCC(C)O	BHIZVZJETFVJMJ-UHFFFAOYSA-N	No	5	258.219	0
478734	AC1L9Z8Y			C16H33O6PS	CCCCCCCCCCCCSCC(COP(=O)(C(=O)O)O)O	CHLDFENEIDIOKM-OAHLLOKOSA-N	No	4.4	384.174	0
467961	CGP 75136			C36H50N6O7S	CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CS3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	OPZSFSBOEOXKKY-QUAHOIDUSA-N	No	5.7	710.346	0
71932	Sidnokarb			C18H18N4O2	CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)N=C(NC3=CC=CC=C3)[O-]	OWFUPROYPKGHMH-UHFFFAOYSA-N	No	4.9	322.143	0
7917	Isopropyl chloroformate			C4H7ClO2	CC(C)OC(=O)Cl	IVRIRQXJSNCSPQ-UHFFFAOYSA-N	No	2	122.013	0
20245	NONACOSANOIC ACID		HMDB0002230	C29H58O2	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	IHEJEKZAKSNRLY-UHFFFAOYSA-N	No	13.4	438.444	0
59541	(Phenylthio)acetic acid			C8H8O2S	C1=CC=C(C=C1)SCC(=O)O	MOTOSAGBNXXRRE-UHFFFAOYSA-N	No	1.9	168.025	0
466172	AC1LAD32			C41H50N6O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=NC=C3)O)NC(=O)OCC4=CC=NC=C4	FIRQPKJXMJYHJZ-OBRPCXJVSA-N	No	5.4	738.374	0
476410	AZT & Alpha-lipoic acid			C18H27N5O6S2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].C1CSSC1CCCCC(=O)O	KLEZOCJAIUHWJZ-XWRHZSNCSA-N	Yes	NA	473.14	0
148264	alpha-Hydroperoxythymidine			C10H14N2O7	C1C(C(OC1N2C=C(C(=O)NC2=O)COO)CO)O	STXZSCOOCRDNCN-XLPZGREQSA-N	No	-2.4	274.08	0
64166	13072-69-0			C11H18N2O	C1C2CC3CC1CC(C2)(C3)NC(=O)N	QYYHPAUOLCHORH-UHFFFAOYSA-N	No	1.6	194.142	0
461993	AC1LA58X			C31H51N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OC	VOSIOPUBJWPQLP-FWEHEUNISA-N	No	5.1	605.379	0
132387	A-81988			C23H22N6O2	CCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=C(C=CC=N4)C(=O)O	DLMNZGAILMQDHA-UHFFFAOYSA-N	No	4.1	414.18	0
170039	1,2-diaminoguanidine			CH7N5	C(=NN)(N)NN	JGGFDEJXWLAQKR-UHFFFAOYSA-N	No	-1.3	89.07	0
15147	1,2,3-TRIFLUOROBENZENE			C6H3F3	C1=CC(=C(C(=C1)F)F)F	AJKNNUJQFALRIK-UHFFFAOYSA-N	No	2.5	132.019	0
133910	AC1L33MO			C20H34O3	CCCCCC(CCCCCCCC=CC=CC=CC(=O)O)O	FPMGOQWJNUZGTC-UHFFFAOYSA-N	No	6.4	322.251	0
233187	1-(2-phenoxyethyl)piperazine			C12H18N2O	C1CN(CCN1)CCOC2=CC=CC=C2	PTJSLCXRMMGRLY-UHFFFAOYSA-N	No	1.3	206.142	0
4885	FASDKYOPVNHBLU-UHFFFAOYSA-N			C10H17N3S	CCCNC1CCC2=C(C1)SC(=N2)N	FASDKYOPVNHBLU-UHFFFAOYSA-N	No	1.9	211.114	0
128062	102185-28-4			C11H20N2O4P+	C[N+](C)(C)CCOP(=O)(O)OC1=CC=C(C=C1)N	SBUYBNIDQXQZSZ-UHFFFAOYSA-O	No	0.2	275.116	1
85709	2-ethylnonanoic acid			C11H22O2	CCCCCCCC(CC)C(=O)O	YRCGAHTZOXPQPR-UHFFFAOYSA-N	No	4.3	186.162	0
279821	NSC131115			C17H22BrN3O6S	C1=CC(=CC=C1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Br	HMNYAPVDRLKBJH-UHFFFAOYSA-N	No	-2	475.041	0
122997	4-Hmbdi		HMDB0032593	C7H7N2O+	C1=CC(=CC=C1CO)[N+]#N	BTKRSPXVXZNYGV-UHFFFAOYSA-N	No	2	135.056	1
185436	96563-02-9			C7H9ClF3NO3S	CC(=O)NC(CSC(C(F)Cl)(F)F)C(=O)O	TUHPVYZTDHQSBO-VKZKZBKNSA-N	No	1.7	278.994	0
471082	[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 12-iodododecanoate			C22H34IN5O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCI)N=[N+]=[N-]	IXCDCIVICNIQDD-IPMKNSEASA-N	No	6.5	575.16	0
77529	2-Iodobenzamide			C7H6INO	C1=CC=C(C(=C1)C(=O)N)I	YEOYYWCXWUDVCX-UHFFFAOYSA-N	No	0.9	246.949	0
482945	165315-15-1			C36H46N6O6S	CCC1=NC(=CO1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	MWULJCADXCDICM-UDRKEFQJSA-N	No	5.1	690.32	0
82170	L-Sorbitol	C01722		C6H14O6	C(C(C(C(C(CO)O)O)O)O)O	FBPFZTCFMRRESA-FSIIMWSLSA-N	No	-3.1	182.079	0
91702	[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate			C28H22Cl2FNO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C	YXWCBRDRVXHABN-UHFFFAOYSA-N	No	7.6	509.096	0
94403	Farnesyl acetate			C17H28O2	CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C	ZGIGZINMAOQWLX-UHFFFAOYSA-N	No	5.3	264.209	0
66702	6,7-dihydroxynaphthalene-2-sulfonic acid			C10H8O5S	C1=CC(=CC2=CC(=C(C=C21)O)O)S(=O)(=O)O	DKJVSIITPZVTRO-UHFFFAOYSA-N	No	1.4	240.009	0
94336	AC1L3S0L			C23H34O2	CCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	SFRPDSKECHTFQA-UHFFFAOYSA-N	No	6.7	342.256	0
341039	2845-45-6			C14H17NO2	C=C(CN1CCOCC1)C(=O)C2=CC=CC=C2	RQGMGBHZMJFENP-UHFFFAOYSA-N	No	1.7	231.126	0
480994	AC1LA3QM			C39H50ClN7O4	CC1=NN(C2=NC=C(C(=C12)Cl)CN3CCN(C(C3)C(=O)NC(C)(C)C)CC(CC(CC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)C	ACHQUDJPGNODSX-PSCZUITBSA-N	No	3.8	715.361	0
448533	4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE			C19H14ClN7	C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)CC3=C(C=CC4=C3C=CN4)Cl	SOKOHDQTKSROQZ-UHFFFAOYSA-N	No	3.9	375.1	0
493461	AC1LAQW7			C18H19N3O3S	CC1C2C(CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C4=NC=CS4	KVRRIYWBMBXQKV-AEGPPILISA-N	No	2.6	357.115	0
262500	alpha-Solanine		HMDB0034202	C45H73NO15	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C	ZGVSETXHNHBTRK-UHFFFAOYSA-N	No	1.8	867.498	0
439868	AC1L987C			C50H83O4P	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)O)C)C)C)C)C)C)C)C)C)C	XBEJBEIXLWRYBT-UHFFFAOYSA-N	No	16.7	778.603	0
188913	RU-43044			C29H34O2	CC#CC1(CCC2C1(CC=C3C2CCC4=CC(=O)CCC43CC5=CC=C(C=C5)C)C)O	NSUUUQRFPXZFLI-FMBHSAPWSA-N	No	4.8	414.256	0
64719	NA			C27H26FNO3	CC(C)C1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)F)C=CC4CC(CC(=O)O4)O	LJIZUXQINHXGAO-FGZHOGPDSA-N	No	5.2	431.19	0
340247	N,N-bis(2-mercaptoethyl)methylamine			C5H13NS2	CN(CCS)CCS	LDMPOFWHXYWQQY-UHFFFAOYSA-N	No	0.8	151.049	0
467947	CHEMBL326408			C35H48N6O7S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CN=CS3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC	UVESUYYZXCTSSA-ZSEJKAPFSA-N	No	5.3	696.331	0
121960	Win 57273			C20H17FN2O3	CC1=CC(=CC(=N1)C)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F	FNKLCGHPPNAPBJ-UHFFFAOYSA-N	No	4	352.122	0
4361	AC1L1HZP			C22H33NO	CCNC(=O)C=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	WKYDOCGICAMTKE-UHFFFAOYSA-N	No	6.4	327.256	0
477005	6-chloro-4-(3-methylbut-1-yn-1-yl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one			C14H12ClF3N2O	CC(C)C#CC1(C2=C(C=CC(=C2)Cl)NC(=O)N1)C(F)(F)F	QBABWUINNOHOBD-UHFFFAOYSA-N	No	3.7	316.059	0
469666	CHEMBL324601			C37H58N6O7	CCN(CC)C1=CC=C(C=C1)CN(CC(C(CC2=CC=CC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)C(C(C)(C)C)NC(=O)OC	SPPMTEJXQLLCOE-SYQUUIDJSA-N	No	5.9	698.437	0
135461	2-iodotyrosine			C9H10INO3	C1=CC(=C(C=C1O)I)CC(C(=O)O)N	BMBZSHPNHVPCNG-QMMMGPOBSA-N	No	-1.1	306.971	0
165224	4430-39-1		HMDB0031574	C8H15NS2	CSCCCCCCN=C=S	YIBXPFAXPUDDTK-UHFFFAOYSA-N	No	3.7	189.065	0
169814	36783-03-6			C12H19NO3S	CCN(CCCS(=O)(=O)O)C1=CC=CC(=C1)C	IBSUMVZKDLDAEK-UHFFFAOYSA-N	No	2	257.109	0
471601	AC1LANH3			C39H48N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CN=C(C=C4)OC	YJISVGHMDDJXBF-RRNXAADDSA-N	No	4.9	696.364	0
471080	NSC661057			C23H37N5O5S	CCCCCSCCCCCCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]	ISIPPAKGEFRVPP-XUVXKRRUSA-N	No	5.2	495.252	0
477007	6-chloro-4-(pyridin-2-ylethynyl)-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one			C16H9ClF3N3O	C1=CC=NC(=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F	BRHWTDLTWBCPDW-UHFFFAOYSA-N	No	3.1	351.039	0
4491	796-42-9			C17H13N3O2	C1=CC=C2C(=C1)C=CC(=C2C=NNC(=O)C3=CC=NC=C3)O	WQSHHAVECQJKLX-UHFFFAOYSA-N	No	2.7	291.101	0
142825	1-(pyrrolidin-2-ylmethyl)pyrrolidine			C9H18N2	C1CCN(C1)CC2CCCN2	YLBWRMSQRFEIEB-UHFFFAOYSA-N	No	0.9	154.147	0
466179	AC1LAD3E			C38H56N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N3CCOCC3)O)O)NC(=O)N4CCOCC4	CFCLOHKJZTWHBR-NKQRGFSQSA-N	No	2.4	724.416	0
168836	Nordihydrocapsaicin	C20216	HMDB0036328	C17H27NO3	CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	VQEONGKQWIFHMN-UHFFFAOYSA-N	No	3.9	293.199	0
466196	AC1LAD4T			C41H56N8O7S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)N(C)CC3=CC=CC=N3)O)NS(=O)(=O)N(C)CC4=CC=CC=N4	CRZJCRABSGTTKW-KRNRTSONSA-N	No	4	836.371	0
13279	5-Methyldeoxycytidine		HMDB0002224	C10H15N3O4	CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O	LUCHPKXVUGJYGU-SPDVFEMOSA-N	No	-1.4	241.106	0
456512	A-155564			C32H41N5O5S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)N4CCCNC4=O	XLRRUTFFAJFJNM-AMEOFWRWSA-N	No	4.5	607.283	0
97118	7635-29-2			C10H13NO3	COC1=CC=C(C=C1)CC(C(=O)O)N	GEYBMYRBIABFTA-UHFFFAOYSA-N	No	-1.1	195.09	0
451747	TFAc-phenylalanyl-AZT			C19H22N6O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C(CC3=CC=CC=C3)N)N=[N+]=[N-]	PKAOQOIAVDVUAX-JAAVRUMLSA-N	No	1.7	414.165	0
464395	AAG125			C16H21ClN4O3	C1CCC(C1)NC2=CC(=NC3=C2N=CN3C4CC(C(O4)CO)O)Cl	QHUNSJYFZSECMJ-OUCADQQQSA-N	No	2.3	352.13	0
455595	AC1L9T62			C15H22N3O8PS	CC(=O)NC1=NC(=O)N(C=C1)C2CSC(O2)COC(=O)P(=O)(CCO)CCO	XMASJKBRHAIUPD-OLZOCXBDSA-N	No	-2.4	435.087	0
265465	1,2,3-THIADIAZOL-4-AMINE			C2H3N3S	C1=C(N=NS1)N	CUWHXIJMTMMRTI-UHFFFAOYSA-N	No	0.1	101.005	0
154072	KNI-577			C28H37N3O5S	CC1=C(C=CC=C1O)C(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSC(C3C(=O)NC(C)(C)C)(C)C)O	CGFVYUGIPISJQG-ACIOBRDBSA-N	No	3.6	527.245	0
491089	AC1LAMAE			C32H40N8O7S	CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO.CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C	XPZLKEVYLOBPBP-JSTCDSMHSA-N	Yes	NA	680.274	0
16900	oct-2-enal		HMDB0013809	C8H14O	CCCCCC=CC=O	LVBXEMGDVWVTGY-UHFFFAOYSA-N	No	2.6	126.104	0
1929	Oxiraneoctanoic acid, 3-(2-octenyl)-			C18H32O3	CCCCCC=CCC1C(O1)CCCCCCCC(=O)O	FBUKMFOXMZRGRB-UHFFFAOYSA-N	No	5.6	296.235	0
192727	Glutaconaldehyde			C5H6O2	C(C=CC=O)C=O	NEOPYIBVKJWHMN-UHFFFAOYSA-N	No	-0.4	98.037	0
7977	2-CHLOROPYRIDINE			C5H4ClN	C1=CC=NC(=C1)Cl	OKDGRDCXVWSXDC-UHFFFAOYSA-N	No	1.2	113.003	0
461965	1-Cyclohexyl-2-[[N-(ethoxycarbonyl)-L-valinyl]amino]-4(S)-hydroxy-5(S)-[[N-(methoxycarbonyl)-L-valinyl]amino]-6-phenyl-2-azahexane			C32H53N5O7	CCOC(=O)NC(C(C)C)C(=O)NN(CC1CCCCC1)CC(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OC)O	MPCIOBADQADHMQ-LJWNLINESA-N	No	5.5	619.394	0
451600	Decacort			C22H29FO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C	UREBDLICKHMUKA-KPZMXUCXSA-N	No	1.9	392.2	0
197147	Tetraphosphoric acid			H6O13P4	OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	YDHWWBZFRZWVHO-UHFFFAOYSA-N	No	-5.4	337.876	0
156931	(2-hydroxyphenyl)methanediol			C7H8O3	C1=CC=C(C(=C1)C(O)O)O	FENOFCXZYHLMDU-UHFFFAOYSA-N	No	0.7	140.047	0
471085	NSC660371			C23H37N5O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCCOC)N=[N+]=[N-]	ZYDMSOKLEOJQPS-XUVXKRRUSA-N	No	4.7	479.274	0
8927	9-Octadecen-1-ol, (9Z)-			C18H36O	CCCCCCCCC=CCCCCCCCCO	ALSTYHKOOCGGFT-UHFFFAOYSA-N	No	7.4	268.277	0
219836	NSC1615			C27H44O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	GMBQZIIUCVWOCD-UHFFFAOYSA-N	No	6.5	416.329	0
145731	Acridan, 10-methyl-			C14H13N	CN1C2=CC=CCC2=CC3=CC=CC=C31	CAQAMQUSGHVAIK-UHFFFAOYSA-N	No	3.3	195.105	0
274159	Uzarigenin			C23H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O	XZTUSOXSLKTKJQ-UHFFFAOYSA-N	No	2.6	374.246	0
75195	Jodphthalein sodium			C20H10I4O4	C1=CC=C(C(=C1)C(=C2C=C(C(=O)C(=C2)I)I)C3=CC(=C(C(=C3)I)O)I)C(=O)O	KVFPRLVRGPLMDH-UHFFFAOYSA-N	No	6.4	821.676	0
257491	1,1'-sulfonylbis(4-methyl-3-nitrobenzene)			C14H12N2O6S	CC1=C(C=C(C=C1)S(=O)(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-])[N+](=O)[O-]	XMJOAZKUTPHAQT-UHFFFAOYSA-N	No	3.1	336.042	0
482942	165315-12-8			C37H48N6O7	CC(C)C1=NC(=CO1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CC=NO4)O	XRJFETNDZMYTSA-XGKFQTDJSA-N	No	4.8	688.358	0
188970	3326-33-8			C20H13NO5	C1=CC2=C(C(=C1)N)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	QLCDVUAIWJCGRU-UHFFFAOYSA-N	No	3.3	347.079	0
9524	Ethanaminium, 2-fluoro-N,N,N-trimethyl-			C5H13FN+	C[N+](C)(C)CCF	WOAGQHQTBSCFJV-UHFFFAOYSA-N	No	0.6	106.103	1
5122	ACMC-20msc3	C11698		C16H24FNO	CCCN(CCC)C1CCC2=C(C=CC(=C2C1)O)F	FNKBVTBXFLSTPB-UHFFFAOYSA-N	No	4.2	265.184	0
465157	Levofloxacin & Ethambutol & Amikacin			C50H87FN10O19	CCC(CO)NCCNC(CC)CO.CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	UTJVEHXPQUYMIS-KLOFEANBSA-N	Yes	NA	1150.613	0
98089	42882-31-5			C12H13N	CC(C1=CC=CC2=CC=CC=C21)N	RTCUCQWIICFPOD-UHFFFAOYSA-N	No	2.8	171.105	0
92777	FT-0670605			C15H14O5	COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3	GTEXBOVBADJOQH-NSHDSACASA-N	No	2.4	274.084	0
466189	AC1LAD48			C44H58N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)O)NC(=O)N(C)CC4=CC=CC=N4	QPVWMQXBTCSLCB-SOYCAFSMSA-N	No	4	794.448	0
13222	826-55-1			C10H12O2	CC(C)(C1=CC=CC=C1)C(=O)O	YYEROYLAYAVZNW-UHFFFAOYSA-N	No	1.6	164.084	0
40857	Cromitrile			C20H15N5O5	C1=CC2=C(C(=C1)OCC(COC3=CC=C(C=C3)C#N)O)C(=O)C=C(O2)C4=NNN=N4	AQMBNKMVOOFSOJ-UHFFFAOYSA-N	No	1.5	405.107	0
470545	CHEMBL352180			C43H48N8O3	C1CC1CNC2=NNC3=C2C=C(C=C3)CN4C(C(C(C(N(C4=O)CC5=CC6=C(C=C5)NN=C6NCC7CC7)CC8=CC=CC=C8)O)O)CC9=CC=CC=C9	BBKUVYHQFBLHIC-WESAGZJESA-N	No	6.7	724.385	0
69027	Methyl pivalate			C6H12O2	CC(C)(C)C(=O)OC	CNMFHDIDIMZHKY-UHFFFAOYSA-N	No	1.8	116.084	0
78035	1H-Pyrazol-4-amine			C3H5N3	C1=C(C=NN1)N	AXINVSXSGNSVLV-UHFFFAOYSA-N	No	-1.1	83.048	0
455821	(+)-cis-Khellactone			C14H14O5	CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C	HKXQUNNSKMWIKJ-DGCLKSJQSA-N	No	0.8	262.084	0
477009	(4R)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one			C14H10ClF3N2O	C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F	JJWJSIAJLBEMEN-CYBMUJFWSA-N	No	3.4	314.043	0
169580	4-Hydroxy-2-methylenebutanoic acid			C5H8O3	C=C(CCO)C(=O)O	NJMYQRVWBCSLEU-UHFFFAOYSA-N	No	0	116.047	0
22498	AC1L2KHQ			C18H24N2O6	CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-]	NIOPZPCMRQGZCE-UHFFFAOYSA-N	No	6	364.163	0
120734	Adlumidine			C20H17NO6	CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3	IYGYMKDQCDOMRE-ROUUACIJSA-N	No	2.6	367.106	0
460243	161389-25-9			C47H59N7O7	CC(C)C(C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)C(C(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)C(C)(C4=CC=CC=C4)O)O)NCC5=CC=C(C=C5)OC	GSXZOVDJUCOJAW-JZPLEXDRSA-N	No	5.5	833.448	0
455602	AC1L9T6N			C10H14N3O7PS	C1C(OC(S1)COC(=O)CP(=O)(O)O)N2C=CC(=NC2=O)N	HODMZCXCUCQKHS-APPZFPTMSA-N	No	-2.2	351.029	0
72045	NA			C20H26FN8O6S2+	CC[N+](C)(CC=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCF)C3=NSC(=N3)N)SC1)C(=O)O)CC(=O)N	XAKKNLNAJBNLPC-ALEJCSTCSA-O	No	-1	557.14	1
79017	Thujane			C10H18	CC1CCC2(C1C2)C(C)C	GCTNBVHDRFKLLK-UHFFFAOYSA-N	No	3.9	138.141	0
83146	Acryloylcholine			C8H16NO2+	C[N+](C)(C)CCOC(=O)C=C	AIUAMYPYEUQVEM-UHFFFAOYSA-N	No	0.5	158.118	1
69955	Ethyl ethoxyacetate			C6H12O3	CCOCC(=O)OCC	CKSRFHWWBKRUKA-UHFFFAOYSA-N	No	0.7	132.079	0
493463	CHEMBL49877			C30H38N4O5S	CC1C(C1C(=O)N2C3CCN(C3C(C2=O)C)C(=O)C4CCCN4S(=O)(=O)C5=CC=CC6=C5C=CC=C6N(C)C)C	ZJAYAXBPMCLKGE-CBCKXBNLSA-N	No	3.6	566.256	0
415113	Hydrazinecarboximidamide, 2,2'-(1-phenyl-1,2-ethanediylidene)bis-			C10H14N8	C1=CC=C(C=C1)C(=NN=C(N)N)C=NN=C(N)N	GUWYZFXTOZCQRE-UHFFFAOYSA-N	No	-0.5	246.134	0
102929	S-acetyl-L-glutathione			C12H19N3O7S	CC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	FVRWSIPJNWXCEO-UHFFFAOYSA-N	No	-4.4	349.094	0
84691	dichloroplatinum diammoniate			Cl2H6N2Pt	N.N.[Cl-].[Cl-].[Pt+2]	LXZZYRPGZAFOLE-UHFFFAOYSA-L	Yes	NA	298.956	0
148183	157435-10-4			C17H13ClN2O4	CC(C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=CC(=CC3=N2)Cl	NUQZXROIVGBRGR-UHFFFAOYSA-N	No	3.6	344.056	0
466194	AC1LAD4N			C46H62N8O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CCC3=CC=CC=N3)O)O)NC(=O)N(C)CCC4=CC=CC=N4	ALUYKRIZHOPUSY-ZCJAFACZSA-N	No	5	822.479	0
104933	Trilazad mesylate			C38H54N6O5S	CC12CC=C3C(C1CCC2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=CC83C.CS(=O)(=O)O	QZGBZPCDCMUFCW-FRVIMOPGSA-N	Yes	NA	706.388	0
470552	(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-pentyl-1,3-diazepan-2-one			C32H39N5O3	CCCCCN1C(C(C(C(N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5	MQFJCFRXCSFHSS-XAZDILKDSA-N	No	4.9	541.305	0
477002	214287-75-9			C17H9F5N2O	C1=CC=C(C=C1)C#CC2(C3=C(C=CC(=C3F)F)NC(=O)N2)C(F)(F)F	AXPZCYNWMKYLLF-UHFFFAOYSA-N	No	3.7	352.064	0
75064	2,3,4-Trihydroxybenzaldehyde			C7H6O4	C1=CC(=C(C(=C1C=O)O)O)O	CRPNQSVBEWWHIJ-UHFFFAOYSA-N	No	0.9	154.027	0
471594	AC1LANGI			C39H48N6O5	CC1=NC(=CC=C1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	ZPOPQWYHQXOPJV-ZYADHFCISA-N	No	5	680.369	0
156589	Tephrinone			C21H22O4	CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)OC)C	NISHDQWTPMJBJI-UHFFFAOYSA-N	No	5	338.152	0
473015	AC1LAQ7X			C27H35N3O5S	CC1=CC=CC=C1OCC(=O)NC(CC2=CC=CC=C2)C(C(=O)N3CSCC3C(=O)NC(C)(C)C)O	IVIMNZYRNVOORJ-HFMPRLQTSA-N	No	3.4	513.23	0
466205	AC1LAD5E			C42H56N6O8S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)CCC3=CC=NC=C3)O)O)NS(=O)(=O)CCC4=CC=NC=C4	FYYYKNWQBZKSCA-SOYCAFSMSA-N	No	4.4	836.36	0
105047	33399-00-7			C12H14BrCl2O4P	CCOP(=O)(OCC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl	ORDKAVSHIKNMAN-UHFFFAOYSA-N	No	3.2	401.919	0
490589	CHEMBL301787			C20H24N2O4	CC1CC1C(=O)N2C3CCN(C3C(C2=O)C)C(=O)OCC4=CC=CC=C4	IGUJARIQHGSCCJ-YEDNLZDLSA-N	No	2.3	356.174	0
482969	165314-95-4			C36H45N5O6S2	CC(C)C1=NC(=CS1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	LWEDRXANGGMBEW-QJANCWQKSA-N	No	6.4	707.281	0
474058	4-(cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one			C14H9F5N2O	C1CC1C#CC2(C3=C(C=CC(=C3F)F)NC(=O)N2)C(F)(F)F	QCNJQJJFXFJVCX-UHFFFAOYSA-N	No	3	316.064	0
194577	4-Azidophenyl isothiocyanate			C7H4N4S	C1=CC(=CC=C1N=C=S)N=[N+]=[N-]	XMPGXADJZXSISQ-UHFFFAOYSA-N	No	4.3	176.016	0
66084	octandien			C8H14	CCCCC=CC=C	QTYUSOHYEPOHLV-UHFFFAOYSA-N	No	3.6	110.11	0
107898	1,2-Dioleoyl-3-trimethylammonium-propane, Chloride			C42H80NO4+	CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	KWVJHCQQUFDPLU-UHFFFAOYSA-N	No	15.1	662.609	1
456215	DPC-681			C35H48FN5O5S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)(C)C)NC(=O)CNCC2=CC(=CC=C2)F)O)S(=O)(=O)C3=CC=CC(=C3)N	PNIFFZXGBAYVMQ-RKKDRKJOSA-N	No	4.7	669.336	0
344381	quinazolin-2-ol			C8H6N2O	C1=CC=C2C(=C1)C=NC(=O)N2	AVRPFRMDMNDIDH-UHFFFAOYSA-N	No	0.7	146.048	0
492956	AC1LAPWY			C19H20F6N5O4PS	CC1=CC(=CC=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	RBEHHGYUJHPHCI-UHFFFAOYSA-N	No	3.8	559.088	0
133915	Leucinal			C6H13NO	CC(C)CC(C=O)N	ZOFRRNUENOHELM-LURJTMIESA-N	No	0.5	115.1	0
460238	160495-86-3			C45H55N7O7	CC(C)C(C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)C(C(C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=C(C=C5)OC	VDAMGRGIJMNRLL-KMHPXQNHSA-N	No	5.8	805.416	0
471096	NSC662427			C24H38FN5O5	CCCCCCCCCCCCC(C(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])F	NMQHATBSLFOIAP-CIKZGZDFSA-N	No	7.2	495.286	0
189933	thyazolidine			C7H13NO2S	CC1NC(C(S1)(C)C)C(=O)O	MQQSPQRNCBFBSG-UHFFFAOYSA-N	No	-1.3	175.067	0
128619	104640-54-2			C6H11NO4S	CC(C(=O)O)SCC(C(=O)O)N	XKJVJNYVDMIBRQ-BKLSDQPFSA-N	No	-2.7	193.041	0
461972	BDBM209			C32H53N5O7	CCOC(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OC)O	HHZVZJSOAPPIMO-LJWNLINESA-N	No	5.5	619.394	0
134264	Lac Dye			C26H35N3O11	CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O	PKTBUSPVTXIOCN-QHIUXXQWSA-N	No	-0.5	565.227	0
71717	(8R,9S,13S,14S)-17-methoxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene			C22H32O2	CCCOC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC)C	IUWKNLFTJBHTSD-QIKJAYGVSA-N	No	4.5	328.24	0
451749	IAZT			C16H24N6O5	CCC(C)C(C(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])N	QUANSGVUESEHKX-FXAPSIEYSA-N	No	1.4	380.181	0
140119	1-methyl-1H-1,2,3-triazole			C3H5N3	CN1C=CN=N1	JWAWEQBUZOGIBZ-UHFFFAOYSA-N	No	-0.3	83.048	0
105125	AC1L2Y35			C22H31N3O11	C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	OEIYJWYTUDFZBH-UHFFFAOYSA-N	No	-7.1	513.196	0
13030	768-49-0			C10H12	CC(=CC1=CC=CC=C1)C	BTOVVHWKPVSLBI-UHFFFAOYSA-N	No	3.8	132.094	0
90908	pyrrolidin-2-ylmethanol			C5H11NO	C1CC(NC1)CO	HVVNJUAVDAZWCB-UHFFFAOYSA-N	No	-0.3	101.084	0
126527	75513-70-1			C6H10N6O2	CN(CO)N=NC1=C(NC=N1)C(=O)N	UGVTYCQVZPDYRZ-UHFFFAOYSA-N	No	-1.1	198.087	0
455604	AC1L9T6T			C9H12N3O7PS	C1C(OC(S1)COP(=O)(C(=O)O)O)N2C=CC(=NC2=O)N	YXRYHVOXZABZAA-RQJHMYQMSA-N	No	-1.7	337.013	0
471605	AC1LANHF			C36H42N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CN=C3)O)NC(=O)OCC4=CC=CC=N4	WBZOUQAIUNZBIY-YRCZKMHPSA-N	No	4.4	654.317	0
17341	CHEMBL124855			C20H14N2O5S	C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)O)O	ZMLWOOMWRCRLCH-UHFFFAOYSA-N	No	4.2	394.062	0
464411	AAG140			C16H22N4O2	C1CCC(C1)NC2=C3C(=NC=C2)N(C=N3)C4CCC(O4)CO	GPJWNZKHYBTVFX-GXTWGEPZSA-N	No	1.4	302.174	0
28343	Diethyldithiocarbamate			C5H10NS2-	CCN(CC)C(=S)[S-]	LMBWSYZSUOEYSN-UHFFFAOYSA-M	No	1.6	148.025	-1
461979	AC1LA57R			C33H55N5O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)OCCOC	RIZULOWDBGNKDX-DZUOILHNSA-N	No	4.9	649.405	0
198068	Tropatepine	D07303		C22H23NS	CN1C2CCC1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2	JOQKFRLFXDPXHX-UHFFFAOYSA-N	No	4.8	333.155	0
408499	AC1L8UW7			C25H23ClN2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC4=CC=CC=C43)C5=CC=C(C=C5)Cl)O	FUXMBPSLHZVANC-UHFFFAOYSA-N	No	5.4	402.15	0
2041	2700-23-4			C10H5N3O2	C1=CC(=CC=C1C=C(C#N)C#N)[N+](=O)[O-]	BDTIGNGBIBFXSE-UHFFFAOYSA-N	No	1.8	199.038	0
10375	"Yan;nin"			C15H14O4	COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC	XLHIYUYCSMZCCC-UHFFFAOYSA-N	No	2.7	258.089	0
148647	N-Acetyl-N'-nitrosotryptophan			C13H13N3O4	CC(=O)N(C(CC1=CNC2=CC=CC=C21)C(=O)O)N=O	QGCFCYSWAISKFH-LBPRGKRZSA-N	No	1.4	275.091	0
492963	AC1LAPXJ			C19H20F6N5O5PS	COC1=CC=CC=C1SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	MUIJRVZPHRTYCW-UHFFFAOYSA-N	No	3.4	575.083	0
128207	102830-64-8			C14H10BrCl2NO	C1CC2=CC(=CN=C2OC1C3=CC(=C(C=C3)Cl)Cl)Br	KPNRIVBFNMVMSS-UHFFFAOYSA-N	No	5	356.932	0
466219	AC1LAD6B			C48H60N10O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=NC4=CC=CC=C4N3)O)O)NC(=O)N(C)CC5=NC6=CC=CC=C6N5	WUCMTKQJCYDYPR-KNWJGGJVSA-N	No	5.3	872.47	0
474528	N^4-hexadecyldC-ddC			C34H57N6O9P	CCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2CC(C(O2)CO)OP(=O)(O)OCC3CCC(O3)N4C=CC(=NC4=O)N	SXOZRCFBSBPIMS-IIYBCFIJSA-N	No	4.6	724.392	0
29062	Ethylhydrazine			C2H8N2	CCNN	WHRIKZCFRVTHJH-UHFFFAOYSA-N	No	-0.6	60.069	0
486400	4-[[4-amino-6-[(2,3,6-trichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile			C17H11Cl3N6	C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)CC3=C(C=CC(=C3Cl)Cl)Cl	CUSXWXQZXWZDBU-UHFFFAOYSA-N	No	5.1	404.011	0
222465	VINYL FORMATE			C3H4O2	C=COC=O	GFJVXXWOPWLRNU-UHFFFAOYSA-N	No	0.6	72.021	0
1065	quinidine			C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	LOUPRKONTZGTKE-UHFFFAOYSA-N	No	2.9	324.184	0
80271	Tri-o-tolylphosphine			C21H21P	CC1=CC=CC=C1P(C2=CC=CC=C2C)C3=CC=CC=C3C	COIOYMYWGDAQPM-UHFFFAOYSA-N	No	5.7	304.138	0
62296	3-Methylthiofentanyl		HMDB0061718	C21H28N2OS	CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3	SRARDYUHGVMEQI-UHFFFAOYSA-N	No	4.5	356.192	0
119360	2'-Deoxy-2'-methylenecytidine			C10H13N3O4	C=C1C(C(OC1N2C=CC(=NC2=O)N)CO)O	PULHLIOPJXPGJN-CQTSCFDVSA-N	No	-2	239.091	0
241751	3-chloroprop-2-enyl acetate			C5H7ClO2	CC(=O)OCC=CCl	MRDPKFXEUMUFQJ-UHFFFAOYSA-N	No	1.2	134.013	0
492958	AC1LAPX4			C20H22F6N5O4PS	CCC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N	ZQRCFZJBYIIGPV-UHFFFAOYSA-N	No	4.3	573.103	0
477569	AC1L9X5H			C18H28N2O8S	CC(C)(C)OC(=O)C(CCC(=O)N1C(CSC1=O)C(=O)O)NC(=O)OC(C)(C)C	OPUYSJWFSVYOFA-QWRGUYRKSA-N	No	1.8	432.157	0
461981	AC1LA57X			C41H51N7O7	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)NC(=O)C(C(C)C)NC(=O)OCC4=CC=CC=C4	FKWYXAHMWIBZLY-SZHYKVQFSA-N	No	4.9	753.385	0
456354	AC1L9UQU			C34H42N12O10S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	KASIBPNZDDEPSZ-MNILNZEFSA-N	Yes	NA	810.287	0
137356	87827-02-9			C20H29NO2	C1CCC(C1)C(COC2CN3CCC2CC3)(C4=CC=CC=C4)O	GTKRIWMDLNOSLI-UHFFFAOYSA-N	No	3.2	315.22	0
174316	FEAU			C11H15FN2O5	CCC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F	SWFJAJRDLUUIOA-IBCQBUCCSA-N	No	-0.5	274.096	0
73281	Nicosulfuron	C10949		C15H18N6O6S	CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	RTCOGUMHFFWOJV-UHFFFAOYSA-N	No	0.6	410.101	0
473008	AC1LAQ7C			C25H31N3O5S	CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)O)O	XAOLPFIGHNKLKC-ACRUOGEOSA-N	No	2.6	485.198	0
60875	NARATRIPTAN HYDROCHLORIDE	D00674		C17H26ClN3O2S	CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C.Cl	AWEZYKMQFAUBTD-UHFFFAOYSA-N	Yes	NA	371.143	0
482926	165314-93-2			C35H44N6O5S2	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	YPNXNHKRONMOHU-WQMHXLODSA-N	No	5.1	692.281	0
146008	7220-39-5			C9H8NO4P	C1=CC2=C(C(=C1)OP(=O)(O)O)N=CC=C2	ZECSTTAOTMSGAM-UHFFFAOYSA-N	No	0.2	225.019	0
471603	AC1LANH9			C39H48N6O5	CC1=CC(=CN=C1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	OUEILWPEIMMXFW-ZYADHFCISA-N	No	5	680.369	0
4920	Delta4 -Pregnen-3,20-dione			C21H30O2	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	RJKFOVLPORLFTN-UHFFFAOYSA-N	No	3.9	314.225	0
294433	benzoylacetaldehyde			C9H8O2	C1=CC=C(C=C1)C(=O)CC=O	HCSDAMGBOVWGEO-UHFFFAOYSA-N	No	1.4	148.052	0
153054	3'-Dctp			C9H16N3O13P3	C1C(OC(C1O)N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	CHKFLBOLYREYDO-SHYZEUOFSA-N	No	-5.6	466.99	0
188214	UNII-E0K8J7A41B			C20H40N4O3	CCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)OCC	XJTMYVOVQZMMKX-KRWDZBQOSA-N	No	4.2	384.31	0
461974	1-Cyclohexyl-2-[[N-(benzyloxycarbonyl)-L-valinyl]amino]-4(S)-hydroxy-5(S)-[[N-(quinolin-2-ylcarbonyl)-L-asparaginyl]amino]-6-phenyl-2-azahexane			C44H55N7O7	CC(C)C(C(=O)NN(CC1CCCCC1)CC(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)NC(=O)OCC5=CC=CC=C5	RTLNCIKDZUJCAQ-UNOODAFMSA-N	No	6	793.416	0
287918	1-tert-butylpyrrolidine			C8H17N	CC(C)(C)N1CCCC1	WNMQSIGDRWCJMO-UHFFFAOYSA-N	No	1.7	127.136	0
64958	CHEBI:75422			C19H13IN5O2+	C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)I	YCMNFTXISHKEBZ-UHFFFAOYSA-N	No	6.8	470.011	1
1218	Skf-81297			C16H16ClNO2	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3	GHWJEDJMOVUXEC-UHFFFAOYSA-N	No	2.7	289.087	0
3058	AC1L1F2W			C27H36F2O5	CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C	HHJIUUAMYGBVSD-UHFFFAOYSA-N	No	4.2	478.253	0
471094	NSC664210			C27H37N5O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCCCCCCCOC3=CC=CC=C3)N=[N+]=[N-]	RVPAYMSQOBJZIV-RBZQAINGSA-N	No	6	527.274	0
477000	214287-72-6			C14H11F5N2O	CC(C)C#CC1(C2=C(C=CC(=C2F)F)NC(=O)N1)C(F)(F)F	MDBZEMXWDCNPQW-UHFFFAOYSA-N	No	3.2	318.079	0
623	AC1L19NA			C9H15N3O10P2	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O	FTDHDKPUHBLBTL-UHFFFAOYSA-N	No	-4.5	387.023	0
2091	1|A-Hydroxy Vitamin D3			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-UHFFFAOYSA-N	No	6.8	400.334	0
43592	Cefonicidum [INN-Latin]			C18H18N6O8S3	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O	DYAIAHUQIPBDIP-UJBKNGIVSA-N	No	-1.9	542.035	0
409805	Nsc 23766			C24H35N7	CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C2)N=C(C=C3N)C)C	DEFBCZWQLILOJF-UHFFFAOYSA-N	No	4.7	421.295	0
482933	165315-02-6			C37H46N6O7S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)OCC4=CSC(=N4)N5CCOCC5	QKXDEGQBWWEGAJ-XGKFQTDJSA-N	No	5.4	750.287	0
1691	NSC169534			C27H29NO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	AOJJSUZBOXZQNB-UHFFFAOYSA-N	No	1.3	543.174	0
91713	ceftazidime			C22H22N6O7S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	ORFOPKXBNMVMKC-RDTXWAMCSA-N	No	0.4	546.099	0
69483	Sarcosine hydrochloride			C3H8ClNO2	CNCC(=O)O.Cl	WVKIFIROCHIWAY-UHFFFAOYSA-N	Yes	NA	125.024	0
83961	Erythromycin Lactate			C40H73NO16	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.CC(C(=O)O)O	KKCMGMIPHDNPQL-YZPBMOCRSA-N	Yes	NA	823.493	0
444098	protoheme IX			C34H32FeN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]	KABFMIBPWCXCRK-UHFFFAOYSA-L	Yes	NA	616.177	0
155559	Ammonium tetraformate			C4H11NO8	C(=O)O.C(=O)O.C(=O)O.C(=O)O.N	FVIBNHDGNPGXDN-UHFFFAOYSA-N	Yes	NA	201.048	0
441348	Chloroprocaine hydrochloride	D00732		C13H20Cl2N2O2	CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl.Cl	SZKQYDBPUCZLRX-UHFFFAOYSA-N	Yes	NA	306.09	0
62280	cyclosporine			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-GNSAQUIPSA-N	No	7.5	1201.841	0
55397	(-)-Quinpirole hydrochloride	D05682		C13H22ClN3	CCCN1CCCC2C1CC3=C(C2)NN=C3.Cl	HJHVRVJTYPKTHX-HTMVYDOJSA-N	Yes	NA	255.15	0
154274	ESTRADIOL HEMIHYDRATE	D07918		C36H50O5	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.O	ZVVGLAMWAQMPDR-WVEWYJOQSA-N	Yes	NA	562.366	0
26387	Aspara K			C4H5K2NO4	C(C(C(=O)[O-])N)C(=O)[O-].[K+].[K+]	IKALZAKZWHFNIC-UHFFFAOYSA-L	Yes	NA	208.949	0
16120	Fluorotributyltin			C12H27FSn	CCCC[Sn](CCCC)(CCCC)F	DFNPRTKVCGZMMC-UHFFFAOYSA-M	No	NA	310.112	0
4605	MLS002702983			C29H44O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	LPMXVESGRSUGHW-UHFFFAOYSA-N	No	-1.7	584.283	0
147623	Pentamethylmelamine hydrochloride			C8H17ClN6	CNC1=NC(=NC(=N1)N(C)C)N(C)C.Cl	GTXYDUGJWZBXOI-UHFFFAOYSA-N	Yes	NA	232.12	0
93565	Acetylcholine perchlorate			C7H16ClNO6	CC(=O)OCC[N+](C)(C)C.[O-]Cl(=O)(=O)=O	SHIQLFRCVFUYEK-UHFFFAOYSA-M	Yes	NA	245.067	0
219984	2-hydroxymethyl-tetrahydro-pyran-3,4,5-triol			C6H12O5	C1C(C(C(C(O1)CO)O)O)O	MPCAJMNYNOGXPB-UHFFFAOYSA-N	No	-2.1	164.068	0
104813	glutamate			C5H8NO4-	C(CC(=O)O)C(C(=O)[O-])N	WHUUTDBJXJRKMK-GSVOUGTGSA-M	No	-3	146.045	-1
165528	Methotrexate hydrate			C20H24N8O6	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.O	FPJYMUQSRFJSEW-ZOWNYOTGSA-N	Yes	NA	472.182	0
171571	Aktiferrin			C3H7FeNO7S	C(C(C(=O)O)N)O.[O-]S(=O)(=O)[O-].[Fe+2]	KEDATNZAZXNWDR-JIZZDEOASA-L	Yes	NA	256.929	0
67519	1H-Tetrazole			CH2N4	C1=NNN=N1	KJUGUADJHNHALS-UHFFFAOYSA-N	No	-0.5	70.028	0
122327	CI 976			C23H39NO4	CCCCCCCCCCC(C)(C)C(=O)NC1=C(C=C(C=C1OC)OC)OC	WAFNZAURAWBNDZ-UHFFFAOYSA-N	No	7.1	393.288	0
172469	Cibacron blue 3GA			C29H20ClN7O11S3	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N	YKCWQPZFAFZLBI-UHFFFAOYSA-N	No	4.9	773.007	0
349960	Sialic acids			C20H36N2O17	CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O.C(C(C(C(C(C(CO)O)O)O)N)O)C(=O)C(=O)O	XQWHYYKZBLGXIE-UHFFFAOYSA-N	Yes	NA	576.201	0
9214	BIPHENYLENE			C12H8	C1=CC2=C3C=CC=CC3=C2C=C1	IFVTZJHWGZSXFD-UHFFFAOYSA-N	No	2.3	152.063	0
3101	Dibenziodolium			C12H8I+	C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2	QFXKXRXFBRLLPQ-UHFFFAOYSA-N	No	4.1	278.967	1
3715291	iodonium			H2I+	[IH2+]	MGFYSGNNHQQTJW-UHFFFAOYSA-N	No	0.9	128.92	1
945	Nitroxyl	C20937		HNO	N=O	ODUCDPQEXGNKDN-UHFFFAOYSA-N	No	0.2	31.006	0
137994	tempol			C9H18NO2	CC1(CC(CC(N1[O])(C)C)O)C	UZFMOKQJFYMBGY-UHFFFAOYSA-N	No	0.9	172.134	0
5362119	lisinopril	D08131	HMDB0001938	C21H31N3O5	C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O	RLAWWYSOJDYHDC-BZSNNMDCSA-N	No	-2.9	405.226	0
129388	Epidermal pentapeptide			C19H27N5O12	C1CC(=O)NC1C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)O	HJOWVYBCMAYCGY-NAKRPEOUSA-N	No	-4.6	517.166	0
5288209	FENRETINIDE	D04162		C26H33NO2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C	AKJHMTWEGVYYSE-FXILSDISSA-N	No	7.3	391.251	0
125640	Gly-pro-mca			C17H19N3O4	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C3CCCN3C(=O)CN	UTDVHCQTKWTQEA-ZDUSSCGKSA-N	No	0.1	329.138	0
1701	4-(2-Aminoethyl)benzenesulfonyl fluoride			C8H10FNO2S	C1=CC(=CC=C1CCN)S(=O)(=O)F	MGSKVZWGBWPBTF-UHFFFAOYSA-N	No	1.7	203.042	0
27099	cupric ion		HMDB0000657	Cu+2	[Cu+2]	JPVYNHNXODAKFH-UHFFFAOYSA-N	No	NA	62.93	2
64735	Lanthanum trichloride			Cl3La	Cl[La](Cl)Cl	ICAKDTKJOYSXGC-UHFFFAOYSA-K	No	NA	243.813	0
5284359	CALCIUM CHLORIDE	C08130		CaCl2	[Cl-].[Cl-].[Ca+2]	UXVMQQNJUSDDNG-UHFFFAOYSA-L	Yes	NA	109.9	0
16178853	143113-45-5			C96H140N20O25S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C	AYJUXFCWNAVJLN-FHOIYVHLSA-N	No	2.2	2006.005	0
123882	Tak-044			C45H51N9Na2O11S	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C2=CC=CS2)CC(=O)[O-])CC(=O)N3CCN(CC3)C4=CC=CC=C4)CC(=O)[O-])CC5=CNC6=CC=CC=C65.[Na+].[Na+]	UWHBIISPHYTOGL-PFSAEEMXSA-L	Yes	NA	971.322	0
71158	Acamprosate	D07058	HMDB0014797	C5H11NO4S	CC(=O)NCCCS(=O)(=O)O	AFCGFAGUEYAMAO-UHFFFAOYSA-N	No	-1.2	181.041	0
3034034	Quinine		HMDB0014611	C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	LOUPRKONTZGTKE-WZBLMQSHSA-N	No	2.9	324.184	0
29092	Cresyl violet			C19H18ClN3O	CC1=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=CC1=[N+](C)C.[Cl-]	ZHAFUINZIZIXFC-UHFFFAOYSA-N	Yes	NA	339.114	0
18204	3033-62-3			C8H20N2O	CN(C)CCOCCN(C)C	GTEXIOINCJRBIO-UHFFFAOYSA-N	No	0.2	160.158	0
5460613	sulfanyl			HS	[SH]	PXQLVRUNWNTZOS-UHFFFAOYSA-N	No	0.5	32.98	0
90658258	ABTS radical cation			C18H16N4O6S4-	CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])SC1=NN=C3[N+](C4=C(S3)C=C(C=C4)S(=O)(=O)[O-])CC	HFNOFNDLBTVECO-UHFFFAOYSA-L	No	2.3	511.995	-1
40634	trolox		HMDB0038804	C14H18O4	CC1=C(C(=C2CCC(OC2=C1C)(C)C(=O)O)C)O	GLEVLJDDWXEYCO-UHFFFAOYSA-N	No	2.8	250.121	0
23831	HEPES		HMDB0062295	C8H18N2O4S	C1CN(CCN1CCO)CCS(=O)(=O)O	JKMHFZQWWAIEOD-UHFFFAOYSA-N	No	-4	238.099	0
24751	Poloxamer 188	"D01941;D10680"		C5H10O2	CC1CO1.C1CO1	RVGRUAULSDPKGF-UHFFFAOYSA-N	Yes	NA	102.068	0
61300	FERRIC CITRATE			C6H5FeO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Fe+3]	NPFOYSMITVOQOS-UHFFFAOYSA-K	Yes	NA	244.938	0
6328187	tetrahydroborate			B-	[B-]	XGLYHUVZMIRFNT-UHFFFAOYSA-N	No	NA	11.009	-1
54886	Benfuracarb	C11073		C20H30N2O5S	CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	FYZBOYWSHKHDMT-UHFFFAOYSA-N	No	4.2	410.188	0
135403659	6-Biopterin		"HMDB0000468;HMDB0000633"	C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O	LHQIJBMDNUYRAM-DZSWIPIPSA-N	No	-2.4	237.086	0
136721	azetidin-2-one			C3H5NO	C1CNC1=O	MNFORVFSTILPAW-UHFFFAOYSA-N	No	-0.8	71.037	0
3727	iodoacetamide			C2H4INO	C(C(=O)N)I	PGLTVOMIXTUURA-UHFFFAOYSA-N	No	-0.2	184.934	0
5271566	DIETHYL MALEATE		HMDB0038601	C8H12O4	CCOC(=O)C=CC(=O)OCC	IEPRKVQEAMIZSS-WAYWQWQTSA-N	No	0.9	172.074	0
12124	3-Acetamidophenol			C8H9NO2	CC(=O)NC1=CC(=CC=C1)O	QLNWXBAGRTUKKI-UHFFFAOYSA-N	No	0.7	151.063	0
10797	2-METHYLFURAN		HMDB0013749	C5H6O	CC1=CC=CO1	VQKFNUFAXTZWDK-UHFFFAOYSA-N	No	1.8	82.042	0
8800	MONURON	C19087		C9H11ClN2O	CN(C)C(=O)NC1=CC=C(C=C1)Cl	BMLIZLVNXIYGCK-UHFFFAOYSA-N	No	1.9	198.056	0
19518	DENATONIUM BENZOATE			C28H34N2O3	CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]	VWTINHYPRWEBQY-UHFFFAOYSA-N	Yes	NA	446.257	0
6413	TRICHLOROVINYLSILANE			C2H3Cl3Si	C=C[Si](Cl)(Cl)Cl	GQIUQDDJKHLHTB-UHFFFAOYSA-N	No	NA	159.907	0
5462310	Carbon			C	[C]	OKTJSMMVPCPJKN-UHFFFAOYSA-N	No	0.6	12	0
24477	SODIUM THIOSULFATE			Na2O3S2	[O-]S(=O)(=S)[O-].[Na+].[Na+]	AKHNMLFCWUSKQB-UHFFFAOYSA-L	Yes	NA	157.908	0
944	NITRIC ACID	"C00244;D02313"		HNO3	[N+](=O)(O)[O-]	GRYLNZFGIOXLOG-UHFFFAOYSA-N	No	0.2	62.996	0
29109	SULFIDE		HMDB0000598	S-2	[S-2]	UCKMPCXJQFINFW-UHFFFAOYSA-N	No	0.5	31.972	-2
23987	Helium	D04420	HMDB0037238	He	[He]	SWQJXJOGLNCZEY-UHFFFAOYSA-N	No	NA	4.003	0
15531	BROMOXYNIL	C04178		C7H3Br2NO	C1=C(C=C(C(=C1Br)O)Br)C#N	UPMXNNIRAGDFEH-UHFFFAOYSA-N	No	3.5	276.856	0
24408	Bromine		HMDB0031434	Br2	BrBr	GDTBXPJZTBHREO-UHFFFAOYSA-N	No	1.9	159.835	0
5359596	Arsenic	C06269		As	[As]	RQNWIZPPADIBDY-UHFFFAOYSA-N	No	NA	74.922	0
166653	Hydride			H-	[H-]	KLGZELKXQMTEMM-UHFFFAOYSA-N	No	0	1.008	-1
313	hydrochloric acid	"C01327;D02057"	HMDB0002306	ClH	Cl	VEXZGXHMUGYJMC-UHFFFAOYSA-N	No	0.8	35.977	0
287291	ABSCISIC ACID			C15H20O4	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	JLIDBLDQVAYHNE-UHFFFAOYSA-N	No	1.6	264.136	0
5106	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-UHFFFAOYSA-N	No	3.1	836.525	0
4580358	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-UHFFFAOYSA-N	No	4.2	834.545	0
712	formaldehyde	"C00067;D00017;D01494"	HMDB0001426	CH2O	C=O	WSFSSNUMVMOOMR-UHFFFAOYSA-N	No	1.2	30.011	0
284	formic acid	C00058	HMDB0000142	CH2O2	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N	No	-0.2	46.005	0
3718	indoprofen	D04530		C17H15NO3	CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O	RJMIEHBSYVWVIN-UHFFFAOYSA-N	No	2.8	281.105	0
5284537	cyproterone	D07766	HMDB0015587	C22H27ClO3	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O	DUSHUSLJJMDGTE-ZJPMUUANSA-N	No	3.1	374.165	0
9880	CYPROTERONE ACETATE	D01368		C24H29ClO4	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C	UWFYSQMTEOIJJG-FDTZYFLXSA-N	No	3.6	416.175	0
3397	flutamide	"C07653;D00586"	HMDB0014642	C11H11F3N2O3	CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F	MKXKFYHWDHIYRV-UHFFFAOYSA-N	No	3.3	276.072	0
2375	bicalutamide	"C08160;D00961"	HMDB0015260	C18H14F4N2O4S	CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	LKJPYSCBVHEWIU-UHFFFAOYSA-N	No	2.3	430.061	0
10311	MELARSOPROL	"C08001;D00832"		C12H15AsN6OS2	C1C(S[As](S1)C2=CC=C(C=C2)NC3=NC(=NC(=N3)N)N)CO	JCYZMTMYPZHVBF-UHFFFAOYSA-N	No	NA	397.996	0
161368	inositol phosphate		HMDB0002985	C6H13O9P	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O	INAPMGSXUVUWAF-WWHKVMGRSA-N	No	-4.8	260.03	0
3083992	6992-39-8			C4H14NO7P	C(C(CO)(CO)N)O.OP(=O)(O)O	JLEXUIVKURIPFI-UHFFFAOYSA-N	Yes	NA	219.051	0
152971	17-Hydroxypregnenolone sulfate		HMDB0000416	C21H32O6S	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C)O	OMOKWYAQVYBHMG-QUPIPBJSSA-N	No	2.5	412.192	0
2405	BISOPROLOL	"C06852;D02342"	HMDB0014750	C18H31NO4	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O	VHYCDWMUTMEGQY-UHFFFAOYSA-N	No	1.9	325.225	0
3905118	Peak E		HMDB0034899	C24H26N4O4	CC(N1C=C(C2=CC=CC=C21)CC(C(=O)O)N)N3C=C(C4=CC=CC=C43)CC(C(=O)O)N	DETVQFQGSVEQBH-UHFFFAOYSA-N	No	-2.4	434.195	0
5360835	Gallium		HMDB0001478	Ga	[Ga]	GYHNNYVSQQEPJS-UHFFFAOYSA-N	No	NA	68.926	0
61635	Gallium nitrate			GaN3O9	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ga+3]	CHPZKNULDCNCBW-UHFFFAOYSA-N	Yes	NA	254.889	0
135409539	Pyridoxal isonicotinoyl hydrazone			C14H14N4O3	CC1=NC=C(C(=C1O)C=NNC(=O)C2=CC=NC=C2)CO	BQYIXOPJPLGCRZ-REZTVBANSA-N	No	-0.1	286.107	0
65311	5'-Amino-5'-deoxythymidine			C10H15N3O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN)O	PYWLBQPICCQJFF-XLPZGREQSA-N	No	-1.4	241.106	0
5905	idoxuridine	D00342	HMDB0014394	C9H11IN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O	XQFRJNBWHJMXHO-RRKCRQDMSA-N	No	-1	353.971	0
21904347	iodouracil			C4H3IN2O2	C1=CN(C(=O)NC1=O)I	VUFVGYBIFMCJPB-UHFFFAOYSA-N	No	-0.1	237.924	0
3687	5-Iododesoxyuridine			C9H11IN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O	XQFRJNBWHJMXHO-UHFFFAOYSA-N	No	-1	353.971	0
60203	PENCLOMEDINE			C8H6Cl5NO2	COC1=C(C(=NC(=C1Cl)OC)C(Cl)(Cl)Cl)Cl	DZVPGIORVGSQMC-UHFFFAOYSA-N	No	4	324.881	0
7975	2-METHYLPYRIDINE	C14447	HMDB0061888	C6H7N	CC1=CC=CC=N1	BSKHPKMHTQYZBB-UHFFFAOYSA-N	No	1.1	93.058	0
102119819	Penclomic acid			C11H15Cl2NO4Si	COC1=C(C(=NC(=C1Cl)OC)C(=O)O[Si](C)(C)C)Cl	XCUXAUHXJCWUBT-UHFFFAOYSA-N	No	NA	323.015	0
14052	ethambutol	"C06984;D07925"	HMDB0014474	C10H24N2O2	CCC(CO)NCCNC(CC)CO	AEUTYOVWOVBAKS-UWVGGRQHSA-N	No	-0.1	204.184	0
74989	ATOVAQUONE	"C06835;D00236"	HMDB0015249	C22H19ClO3	C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	BSJMWHQBCZFXBR-UHFFFAOYSA-N	No	5.2	366.102	0
6178111	proguanil	"C07631;D08428"		C11H16ClN5	CC(C)N=C(N)N=C(N)NC1=CC=C(C=C1)Cl	SSOLNOMRVKKSON-UHFFFAOYSA-N	No	1.5	253.109	0
72311	Chelerythrine chloride			C21H18ClNO4	C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5.[Cl-]	WEEFNMFMNMASJY-UHFFFAOYSA-M	Yes	NA	383.092	0
44264212	alpha-Bungarotoxin			C50H70O14	CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)C=O)O)C)C)(OC6(CC5)C)C	LYTCVQQGCSNFJU-LKGYBJPKSA-N	No	3.7	894.477	0
129659792	glutamate carbon			C11H14N2O8	C1CC(=O)OC2(OC(=O)CCC(C(=O)O2)N)OC(=O)C1N	HKUBJCDVPLPAQF-KDTMSMOJSA-N	No	-1.7	302.075	0
16129686	Galanin (porcine)			C146H213N43O40	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CNC=N1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)N)NC(=O)C(C)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCCN6C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)CN	SLZIZIJTGAYEKK-UHFFFAOYSA-N	No	-11.2	3209.599	0
39765	Vecuronium	C07553	HMDB0015432	C34H57N2O4+	CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C	BGSZAXLLHYERSY-XQIGCQGXSA-N	No	6.5	557.432	1
2477	buspirone	"C06861;D07593"	HMDB0014633	C21H31N5O2	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4	QWCRAEMEVRGPNT-UHFFFAOYSA-N	No	2.6	385.248	0
2140	Diatrizoic acid	D02240	HMDB0014416	C11H9I3N2O4	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I	YVPYQUNUQOZFHG-UHFFFAOYSA-N	No	1.8	613.77	0
23963	Titanium			Ti	[Ti]	RTAQQCXQSZGOHL-UHFFFAOYSA-N	No	NA	47.948	0
60751	TEMOPORFIN	"C11730;D06066"		C44H32N4O4	C1CC2=NC1=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC(=CC=C6)O)N5)C7=CC(=CC=C7)O)C8=CC(=CC=C8)O)C9=CC(=CC=C9)O	LYPFDBRUNKHDGX-UHFFFAOYSA-N	No	8.8	680.242	0
58823276	Benzoporphyrin			C24H16N4	C1=CC=C2C(=C1)C3=CC4=NC(=CC5=CC=C(N5)C=C6C=CC(=CC2=N3)N6)C=C4	SWBKMSNQWVRJHK-UHFFFAOYSA-N	No	4.7	360.137	0
5485223	Benzoporphyrin D			C42H44N4O8	CCOC(=O)C1C(=CC=C2C1(C3=NC2=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C6C(=C(C(=C3)N6)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C)C(=O)OCC	UYFSAPNRJIQXGN-UHFFFAOYSA-N	No	5.3	732.316	0
71597013	LWEWIMRQVRMVMSRLRA			C105H173N33O23S3	CCC(C)C(C(=O)NC(CCSC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(C)C)N	ASKSDLRLUXEOOR-SUFRFZPQSA-N	No	-2.1	2361.258	0
66171	1-Vinylimidazole			C5H6N2	C=CN1C=CN=C1	OSSNTDFYBPYIEC-UHFFFAOYSA-N	No	0.5	94.053	0
6557	ISOPRENE	C16521		C5H8	CC(=C)C=C	RRHGJUQNOFWUDK-UHFFFAOYSA-N	No	2.5	68.063	0
10461	Mustard gas	C19164		C4H8Cl2S	C(CCl)SCCCl	QKSKPIVNLNLAAV-UHFFFAOYSA-N	No	2.1	157.972	0
55916	Bisaramil			C17H23ClN2O2	CCN1CC2CN(CC(C1)C2OC(=O)C3=CC=C(C=C3)Cl)C	PMCPYLGCPSNSLS-UHFFFAOYSA-N	No	3	322.145	0
3070	dihydrotachysterol			C28H46O	CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O	ILYCWAKSDCYMBB-UHFFFAOYSA-N	No	7.7	398.355	0
21102	Benorilate	D07291		C17H15NO5	CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C	FEJKLNWAOXSSNR-UHFFFAOYSA-N	No	2.2	313.095	0
118984450	UNII-GFX7QIS1II			C257H383N65O77S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)N8CCCC8C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	AIRYAONNMGRCGJ-FHFVDXKLSA-N	No	-13.1	5805.644	0
656583	Trilostane	"C12580;D01180"	HMDB0015240	C20H27NO3	CC12CCC3C(C1CCC2O)CCC45C3(CC(=C(C4O5)O)C#N)C	KVJXBPDAXMEYOA-CXANFOAXSA-N	No	2.9	329.199	0
4159	6-.alpha.-Methylprednisolone			C22H30O5	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O	VHRSUDSXCMQTMA-UHFFFAOYSA-N	No	1.9	374.209	0
68967	Strontium formate			C2H2O4Sr	C(=O)[O-].C(=O)[O-].[Sr+2]	FXWRHZACHXRMCI-UHFFFAOYSA-L	Yes	NA	177.901	0
485	choline sulfate	C00919		C5H13NO4S	C[N+](C)(C)CCOS(=O)(=O)[O-]	WXCQAWGXWVRCGP-UHFFFAOYSA-N	No	-0.9	183.057	0
92577	56990-57-9			C19H13N3O7S2	C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O	XGMFVZOKHBRUTL-UHFFFAOYSA-N	No	2.4	459.019	0
22483	Dalcaine			C14H25ClN2O2	CC[NH+](CC)CC(=O)NC1=C(C=CC=C1C)C.O.[Cl-]	YECIFGHRMFEPJK-UHFFFAOYSA-N	Yes	NA	288.16	0
62632	Aluminum formate			C3H3AlO6	C(=O)[O-].C(=O)[O-].C(=O)[O-].[Al+3]	MJWPFSQVORELDX-UHFFFAOYSA-K	Yes	NA	161.975	0
422786	Aurothiomalate			C4H5AuO4S	C(C(C(=O)O)[S-])C(=O)O.[Au+]	XJHSMFDIQHVMCY-UHFFFAOYSA-M	Yes	NA	345.957	0
64663	Atropine sulfate monohydrate			C34H50N2O11S	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.OS(=O)(=O)O	JPKKQJKQTPNWTR-UHFFFAOYSA-N	Yes	NA	694.314	0
157429	UNII-K2I13DR72L	D08006		C14H20GdN3O10	[H+].[H+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	IZOOGPBRAOKZFK-UHFFFAOYSA-K	Yes	NA	548.039	0
56205	DIFLOXACIN HYDROCHLORIDE	D03810		C21H20ClF2N3O3	CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.Cl	JFMGBGLSDVIOHL-UHFFFAOYSA-N	Yes	NA	435.116	0
161064	14402-88-1			C10H12MgN2Na2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Mg+2]	AWNVVAMWLMUZOZ-UHFFFAOYSA-J	Yes	NA	358.024	0
158856	Carbamazepine dihydrate			C15H16N2O3	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N.O.O	UPTJXAHTRRBMJE-UHFFFAOYSA-N	Yes	NA	272.116	0
498142	carboplatin			C6H12N2O4Pt-2	C1CC(C1)(C(=O)O)C(=O)O.[NH2-].[NH2-].[Pt]	AGFVQCSHMSTFBV-UHFFFAOYSA-N	Yes	NA	371.044	-2
27506	NICKEL FORMATE			C2H2NiO4	C(=O)[O-].C(=O)[O-].[Ni+2]	HZPNKQREYVVATQ-UHFFFAOYSA-L	Yes	NA	147.931	0
123904	Potassium aluminum silicate			AlKO6Si2	[O-][Si](=O)[O-].[O-][Si](=O)[O-].[Al+3].[K+]	SXQXMCWCWVCFPC-UHFFFAOYSA-N	Yes	NA	217.869	0
442997	benzoyl ecgonine	C10847		C16H19NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O	GVGYEFKIHJTNQZ-CLRIEMFWSA-N	No	-0.3	289.131	0
62880	Deferoxamine hydrochloride	D07780		C25H49ClN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.Cl	KCRQZLMAZHZDCL-UHFFFAOYSA-N	Yes	NA	596.33	0
443968	UNII-BVK87L5TNB	D01406		C66H106CaO10	CC1=C2C(=C(C(=C1C)OC(=O)CCC(=O)[O-])C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C.CC1=C2C(=C(C(=C1C)OC(=O)CCC(=O)[O-])C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C.[Ca+2]	QEKBRBCVWVLFHH-QAKUKHITSA-L	Yes	NA	1098.741	0
475319	Mefoxitin			C16H16N3O7S2-	COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3	WZOZEZRFJCJXNZ-ZBFHGGJFSA-M	No	0.6	426.043	-1
6141	Dibenzyline			C18H23Cl2NO	CC(COC1=CC=CC=C1)[NH+](CCCl)CC2=CC=CC=C2.[Cl-]	VBCPVIWPDJVHAN-UHFFFAOYSA-N	Yes	NA	339.116	0
441305	gentamicin			C21H43N5O7	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC	CEAZRRDELHUEMR-URQXQFDESA-N	No	-4.1	477.316	0
152165	CCRIS 6135			C12H12N4O	CC1=CC=CN2C1=NC3=C2NCC(=C3C)N=O	BDPJYXFEVNLYOP-UHFFFAOYSA-N	No	1.8	228.101	0
441326	Quinidine sulphate			C40H50N4O8S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O	RONWGALEIBILOG-VCSAERELSA-N	Yes	NA	746.335	0
430146	NIVALENOL			C15H20O7	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO	UKOTXHQERFPCBU-UHFFFAOYSA-N	No	-1.7	312.121	0
38088	pranolium iodide			C18H26INO2	CC(C)[N+](C)(C)CC(COC1=CC=CC2=CC=CC=C21)O.[I-]	CGJSFWQIYXGCIF-UHFFFAOYSA-M	Yes	NA	415.101	0
441361	96020-91-6	D00829		C6H15ClF2N2O3	C(CC(C(F)F)(C(=O)O)N)CN.O.Cl	FJPAMFNRCFEGSD-UHFFFAOYSA-N	Yes	NA	236.074	0
156252	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-HXMLZIBGSA-N	No	2.5	384.178	0
197162	NEOMYCIN SULFATE	D07994		C23H48N6O17S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	OIXVKQDWLFHVGR-WQDIDPJDSA-N	Yes	NA	712.28	0
332299	JB-11 isethionate			C21H29N5O7S	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C(CS(=O)(=O)O)O	YATKEMOVGUXIDY-UHFFFAOYSA-N	Yes	NA	495.179	0
121876	A-63162			C17H19NO3	CC(C1=CC=C(C=C1)OCC2=CC=CC=C2)N(C(=O)C)O	FSUFUKQWXOFBDQ-UHFFFAOYSA-N	No	2.6	285.136	0
439527	Leupeptin			C20H38N6O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	GDBQQVLCIARPGH-CGZBRXJRSA-N	No	0.4	426.295	0
13575	Disodium iminodiacetate			C4H5NNa2O4	C(C(=O)[O-])NCC(=O)[O-].[Na+].[Na+]	HAXVIVNBOQIMTE-UHFFFAOYSA-L	Yes	NA	177.001	0
61456	10039-32-4	D06389		H25Na2O16P	O.O.O.O.O.O.O.O.O.O.O.O.OP(=O)([O-])[O-].[Na+].[Na+]	DGLRDKLJZLEJCY-UHFFFAOYSA-L	Yes	NA	358.068	0
208850	Dobutamine tartrate	D03881		C22H29NO9	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O.C(C(C(=O)O)O)(C(=O)O)O	WZIUXGZIVZDXIG-WUUYCOTASA-N	Yes	NA	451.184	0
135437	PHOSPHORYLCHOLINE			C5H14NO4P	C[N+](C)(C)CCOP(=O)(O)[O-]	YHHSONZFOIEMCP-UHFFFAOYSA-N	No	-1.6	183.066	0
441374	Kanamycin sulfate	"C08046;D00866;D03262"		C18H38N4O15S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N.OS(=O)(=O)O	OOYGSFOGFJDDHP-KMCOLRRFSA-N	Yes	NA	582.205	0
128400	103499-67-8			C16H14N2O2	C1=CC=C(C=C1)C=CC(=O)OC2=CC=C(C=C2)C(=N)N	SYMNKMKOTLVJCE-UHFFFAOYSA-N	No	2.7	266.106	0
439568	d-Borneol	C01765		C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-ZCUBBSJVSA-N	No	2.7	154.136	0
441753	ryanodine	C08705		C25H35NO9	CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	JJSYXNQGLHBRRK-YSOSZROBSA-N	No	-0.5	493.231	0
66366	13071-11-9	D03729		C16H22ClNO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl	ZMRUPTIKESYGQW-PFEQFJNWSA-N	Yes	NA	295.134	0
83933	Erythromycin C	C06616		C36H65NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	MWFRKHPRXPSWNT-QNPWSHAKSA-N	No	2.2	719.446	0
5428	67526-95-8			C34H50O12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-UHFFFAOYSA-N	No	3.6	650.33	0
10185	dihydroquercetin			C15H12O7	C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	CXQWRCVTCMQVQX-YSSOQSIOSA-N	No	1.5	304.058	0
9334	Nitromin	D01493		C5H12Cl3NO	C[N+](CCCl)(CCCl)[O-].Cl	SYNHCENRCUAUNM-UHFFFAOYSA-N	Yes	NA	206.998	0
29029	clindamycin		HMDB0015321	C18H33ClN2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	KDLRVYVGXIQJDK-NOWPCOIGSA-N	No	2.2	424.18	0
452949	ZINC GLUCONATE			C12H22O14Zn	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Zn+2]	WHMDKBIGKVEYHS-IYEMJOQQSA-L	Yes	NA	454.03	0
441347	54143-57-6	D05008		C14H25Cl2N3O3	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.O.Cl	KJBLQGHJOCAOJP-UHFFFAOYSA-N	Yes	NA	353.127	0
284997	NSC141540			C29H32O13	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	VJJPUSNTGOMMGY-GUPCAMAFSA-N	No	0.6	588.184	0
167569	Desmopressin Acetate(1:2)			C50H72N14O16S2	CC(=O)O.CC(=O)O.C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	GNASTRMPURYAFJ-UHFFFAOYSA-N	Yes	NA	1188.469	0
241903	vinblastine	"C07201;D08675"	HMDB0014710	C46H58N4O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	JXLYSJRDGCGARV-XQKSVPLYSA-N	No	3.7	810.42	0
92912	2068-80-6	D02026		C8H12MgN2O8	C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].[Mg+2]	RXMQCXCANMAVIO-CEOVSRFSSA-L	Yes	NA	288.044	0
441095	Erythromycin C			C36H65NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	MWFRKHPRXPSWNT-FAIBCODDSA-N	No	2.2	719.446	0
122124	Dykddddk peptide			C41H60N10O20	C1=CC(=CC=C1CC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)N)O	XZWYTXMRWQJBGX-DQCYEUCQSA-N	No	-12.9	1012.399	0
18542	Dubimax			C26H35NO7	CC[NH+](CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)[O-])O	SSAJNPNVUYMUCI-UHFFFAOYSA-N	Yes	NA	473.241	0
18989	Thiamine triphosphate			C12H19N4O10P3S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)[O-]	IWLROWZYZPNOFC-UHFFFAOYSA-N	No	-2.3	504.003	0
68618	ICYP			C15H18IN3O2	CC(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O	WGSPBWSPJOBKNT-UHFFFAOYSA-N	No	2.5	399.044	0
201587	Mesalamine Hydrochloride			C7H8ClNO3	C1=CC(=C(C=C1N)C(=O)O)O.Cl	KKRSNTURHSOKTM-UHFFFAOYSA-N	Yes	NA	189.019	0
227112	Reichsteins Substance S			C21H30O4	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C	WHBHBVVOGNECLV-UHFFFAOYSA-N	No	2.5	346.214	0
457801	Clionasterol	C19654	HMDB0000649	C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	KZJWDPNRJALLNS-FBZNIEFRSA-N	No	9.3	414.386	0
1805	Azacytidine, 5-			C8H12N4O5	C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N	NMUSYJAQQFHJEW-UHFFFAOYSA-N	No	-2.2	244.081	0
10621	hesperidin	"C09755;D01038"		C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-QJBIFVCTSA-N	No	-1.1	610.19	0
108196	Hydrogen Disulfide			H2S2	SS	BWGNESOTFCXPMA-UHFFFAOYSA-N	No	1	65.96	0
8996	Phthivazid			C14H13N3O3	COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)O	PSWOBQSIXLVPDV-UHFFFAOYSA-N	No	1.6	271.096	0
185482	Calcium adipate			C6H8CaO4	C(CCC(=O)[O-])CC(=O)[O-].[Ca+2]	KTAAUBVMSAZOLC-UHFFFAOYSA-L	Yes	NA	184.005	0
168918	Diltiazem malate			C26H32N2O9S	CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.C(C(C(=O)O)O)C(=O)O	IUSFTUWHKCSCDY-BHDTVMLSSA-N	Yes	NA	548.183	0
38351	AMIKACIN SULFATE	D00865		C22H47N5O21S2	C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O	FXKSEJFHKVNEFI-GCZBSULCSA-N	Yes	NA	781.22	0
443719	Norchelerythrine	C12226		C20H15NO4	COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC	JGUNQXPMULKFNY-UHFFFAOYSA-N	No	4.4	333.1	0
451705	staurosporine			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-HMWZOHBLSA-N	No	3.2	466.2	0
442408	Vomitoxin	C09747		C15H20O6	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO	LINOMUASTDIRTM-LZTLOYDTSA-N	No	-0.7	296.126	0
18897	chitosamine			C6H13NO5	C(C1C(C(C(C(O1)O)N)O)O)O	MSWZFWKMSRAUBD-GQNBSWLHSA-N	No	-2.8	179.079	0
441276	paclitaxel	C07394		C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-VAZQATRQSA-N	No	2.5	853.331	0
5064	1-pentofuranosyl-1h-1,2,4-triazole-3-carboxamide			C8H12N4O5	C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N	IWUCXVSUMQZMFG-UHFFFAOYSA-N	No	-1.8	244.081	0
12496	Aluminum stearate			C54H105AlO6	CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3]	CEGOLXSVJUTHNZ-UHFFFAOYSA-K	Yes	NA	876.773	0
449355	hematin			C34H34FeN4O5	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.O.[Fe+2]	CODDGSIFXYHHJO-UHFFFAOYSA-L	Yes	NA	634.188	0
447444	coenzyme A			C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O	RGJOEKWQDUBAIZ-HDCXRZRFSA-N	No	-5.8	767.115	0
445125	1077-27-6			C8H14O2S2	C1CSSC1CCCCC(=O)O	AGBQKNBQESQNJD-ZETCQYMHSA-N	No	1.7	206.044	0
161644	Ammonium glycinate			C2H8N2O2	C(C(=O)[O-])N.[NH4+]	FDIWRLNJDKKDHB-UHFFFAOYSA-N	Yes	NA	92.059	0
1913	8-Bromo-cAMP, Na			C10H11BrN5O6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)O	DVKQVRZMKBDMDH-UHFFFAOYSA-N	No	-1.5	406.963	0
223407	16895-59-3			C19H30O2	CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C	QADHLRWLCPCEKT-UHFFFAOYSA-N	No	3.5	290.225	0
158550	Atazanavir sulfate	D01276		C38H54N6O11S	CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC.OS(=O)(=O)O	DQSGVVGOPRWTKI-QVFAWCHISA-N	Yes	NA	802.357	0
71558	Niacin hydrochloride			C6H6ClNO2	C1=CC(=CN=C1)C(=O)O.Cl	IBTWUVRCFHJPKN-UHFFFAOYSA-N	Yes	NA	159.009	0
65326	Ephedrine hydrochloride	D01386		C10H16ClNO	CC(C(C1=CC=CC=C1)O)NC.Cl	BALXUFOVQVENIU-GNAZCLTHSA-N	Yes	NA	201.092	0
446934	5alpha-androstane-3beta,17alpha-diol			C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-MFXFBURESA-N	No	4.2	292.24	0
22624	Acolongifloriside K			C29H44O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	LPMXVESGRSUGHW-BNSWSSRWSA-N	No	-1.7	584.283	0
443423	Cromakalim	C11819		C16H18N2O3	CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C	TVZCRIROJQEVOT-UHFFFAOYSA-N	No	0.8	286.132	0
19189	Acepromazine maleate			C23H26N2O5S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.C(=CC(=O)O)C(=O)O	FQRHOOHLUYHMGG-UHFFFAOYSA-N	Yes	NA	442.156	0
439525	etoposide			C29H32O13	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	VJJPUSNTGOMMGY-SEMSPOPGSA-N	No	0.6	588.184	0
102198	9-Arabinofuranosyladenine			C10H13N5O4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	OIRDTQYFTABQOQ-KBNQYOMWSA-N	No	-1.1	267.097	0
477104	UNII-BYK4DCV78W			C34H50N8	C1CNCCN(CCNCCC2=CC=CC1=N2)CC3=CC=C(C=C3)CN4CCNCCC5=NC(=CC=C5)CCNCC4	LYOIMQOXLSAORE-UHFFFAOYSA-N	No	1.9	570.416	0
20712	4578-31-8	C18344		C10H12N5Na2O7P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+]	QGXLVXZRPRRCRP-IDIVVRGQSA-L	Yes	NA	391.027	0
289840	Acolongifloroside K			C29H44O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	LPMXVESGRSUGHW-PCCRTPNOSA-N	No	-1.7	584.283	0
75945	N,N-Diethyl-2-methylbenzamide			C12H17NO	CCN(CC)C(=O)C1=CC=CC=C1C	KUYQDJOFVBGZID-UHFFFAOYSA-N	No	3.1	191.131	0
148123	Docetaxel trihydrate	D02165		C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-QHEQPUDQSA-N	Yes	NA	861.378	0
3456	Gbr 12935			C28H34N2O	C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4	RAQPOZGWANIDQT-UHFFFAOYSA-N	No	5.4	414.267	0
2863	17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate			C23H30O6	CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O	ITRJWOMZKQRYTA-UHFFFAOYSA-N	No	2.1	402.204	0
92151	Biperiden hydrochloride	D02246		C21H30ClNO	C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O.Cl	RDNLAULGBSQZMP-UHFFFAOYSA-N	Yes	NA	347.202	0
165872	Tetrabutylammonium cyanide			C17H36N2	CCCC[N+](CCCC)(CCCC)CCCC.[C-]#N	KRRBFUJMQBDDPR-UHFFFAOYSA-N	Yes	NA	268.288	0
64704	anisodamine			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-BJWPUDQFSA-N	No	0.9	305.163	0
440857	CTK2H8110			C23H37NO5S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N	OTZRAYGBFWZKMX-PCCBWWKXSA-N	No	2.1	439.239	0
90045	Dimaprit Dihydrochloride			C6H17Cl2N3S	CN(C)CCCSC(=N)N.Cl.Cl	DFWCPLGXFMSUCW-UHFFFAOYSA-N	Yes	NA	233.052	0
64759	Desmopressin acetate	D02235		C48H74N14O17S2	CC(=O)O.C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N.O.O.O	YNKFCNRZZPFMEX-UHFFFAOYSA-N	Yes	NA	1182.48	0
60880	UNII-9B1I77MS94			C20H18ClN5O2	CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N=C(NC#N)NC3=CC=C(C=C3)Cl)O)C	VLICJSLDCJXZBG-MSOLQXFVSA-N	No	3.4	395.115	0
260632	1180-25-2			C25H36O8	CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=CC(=O)CCC35C	NIKZPECGCSUSBV-JTXIGHQWSA-N	No	2	464.241	0
443832	Daunorubicinol	C12433		C27H31NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(C)O)O)N)O	HJEZFVLKJYFNQW-PRFXOSGESA-N	No	1.8	529.195	0
68325	Celocurine			C14H30I2N2O4	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[I-].[I-]	QMJHHGXCWYZSBV-UHFFFAOYSA-L	Yes	NA	544.03	0
129805	BRN 1164952			C18H16N2O4	C1C(OC(=O)N1C2=CC=C(C=C2)OCC3=CC=CC(=C3)C#N)CO	PICCEPOEDPVTBS-UHFFFAOYSA-N	No	2	324.111	0
443369	TETRODOTOXIN			C11H17N3O8	C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O	CFMYXEVWODSLAX-KHHKGZCGSA-N	No	-5.9	319.102	0
439305	Digitonin	C00765		C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-QYLWGQLPSA-N	No	-3.9	1228.572	0
55185	83905-01-5	"C06838;D07486"		C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-OHJWJPDZSA-N	No	4	748.509	0
102950	DL-Lanthionine			C6H12N2O4S	C(C(C(=O)O)N)SCC(C(=O)O)N	DWPCPZJAHOETAG-UHFFFAOYSA-N	No	-6.3	208.052	0
10999	Copper diformate			C2H2CuO4	C(=O)[O-].C(=O)[O-].[Cu+2]	HFDWIMBEIXDNQS-UHFFFAOYSA-L	Yes	NA	152.925	0
91272	(-)-Gusperimus			C17H37N7O3	C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O	IDINUJSAMVOPCM-INIZCTEOSA-N	No	-2	387.296	0
69398	5-Aminopentanoic Acid Hydrochloride			C5H12ClNO2	C(CCN)CC(=O)O.Cl	BLOIUFYKQCCAGP-UHFFFAOYSA-N	Yes	NA	153.056	0
266934	AICAR			C9H14N4O5	C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N	RTRQQBHATOEIAF-UHFFFAOYSA-N	No	-2.2	258.096	0
101884	Hexamethonium iodide			C12H30I2N2	C[N+](C)(C)CCCCCC[N+](C)(C)C.[I-].[I-]	LZYYNZUWBANDMX-UHFFFAOYSA-L	Yes	NA	456.05	0
60736	Fosamax			C4H18NNaO10P2	C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.O.O.O.[Na+]	DCSBSVSZJRSITC-UHFFFAOYSA-M	Yes	NA	325.03	0
34507	Isopropylphenyladenosine			C19H23N5O4	CC(C)N(C1=CC=CC=C1)C2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	FOQCCKILBKXEHH-NVQRDWNXSA-N	No	2.1	385.175	0
68383	Lithium oxalate			C2Li2O4	[Li+].[Li+].C(=O)(C(=O)[O-])[O-]	YNQRWVCLAIUHHI-UHFFFAOYSA-L	Yes	NA	102.012	0
65330	mefloquine			C17H16F6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	XEEQGYMUWCZPDN-KEKZHRQWSA-N	No	3.6	378.117	0
4787	PHENYTOIN SODIUM			C15H11N2O2-	C1=CC=C(C=C1)C2(C(=O)NC(=N2)[O-])C3=CC=CC=C3	CXOFVDLJLONNDW-UHFFFAOYSA-M	No	3.1	251.082	-1
446067	Hematin porcine			C34H34FeN4O5	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.O.[Fe+2]	CODDGSIFXYHHJO-UHFFFAOYSA-L	Yes	NA	634.188	0
9335	Nitrogen mustard N-oxide	C19274		C5H11Cl2NO	C[N+](CCCl)(CCCl)[O-]	AFLXUQUGROGEFA-UHFFFAOYSA-N	No	0.9	171.022	0
458426	929-73-7			C12H28ClN	CCCCCCCCCCCCN.Cl	TWFQJFPTTMIETC-UHFFFAOYSA-N	Yes	NA	221.191	0
185462	Bosentan hydrate	D01227		C27H31N5O7S	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC.O	SXTRWVVIEPWAKM-UHFFFAOYSA-N	Yes	NA	569.194	0
123966	UNII-BO88JLT87R			C24H42O21	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)O)O)O)O	UYQJCPNSAVWAFU-KVXMBEGHSA-N	No	-9.3	666.222	0
61475	SODIUM THIOSULFATE PENTAHYDRATE	D01091		H10Na2O8S2	O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+]	PODWXQQNRWNDGD-UHFFFAOYSA-L	Yes	NA	247.961	0
105069	(+)-pyridinoline			C18H29N4O8+	C1=C(C(=C(C=[N+]1CC(CCC(C(=O)O)N)O)O)CC(C(=O)O)N)CCC(C(=O)O)N	LCYXYLLJXMAEMT-SAXRGWBVSA-O	No	-9.2	429.199	1
135406	UNII-M83JB37U61			C8H12N3Na2O6P	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)([O-])[O-].[Na+].[Na+]	HKIAHFPOQYDOHP-ILKKLZGPSA-L	Yes	NA	323.026	0
439243	Sisomicin sulfate	D02181		C38H84N10O34S5	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	CIKNYWFPGZCHDL-ZHFUJENKSA-N	Yes	NA	1384.375	0
60342	Pamidronate disodium pentahydrate	D00941		C3H19NNa2O12P2	C(CN)C(O)(P(=O)(O)[O-])P(=O)(O)[O-].O.O.O.O.O.[Na+].[Na+]	CZYWHNTUXNGDGR-UHFFFAOYSA-L	Yes	NA	369.018	0
238053	BENZTROPINE MESYLATE			C22H29NO4S	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.CS(=O)(=O)O	CPFJLLXFNPCTDW-UHFFFAOYSA-N	Yes	NA	403.182	0
91614	Asoxime chloride			C14H16Cl2N4O3	C1=CC=[N+](C(=C1)C=NO)COC[N+]2=CC=C(C=C2)C(=O)N.[Cl-].[Cl-]	QELSIJXWEROXOE-UHFFFAOYSA-N	Yes	NA	358.06	0
189546	Ofloxacin Hydrochloride	D08291		C18H21ClFN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.Cl	CAOOISJXWZMLBN-UHFFFAOYSA-N	Yes	NA	397.12	0
54887	BRN 5165268			C19H24N6O3	CCOC(=O)NC1=NC(=C2C(=C1)NCC(=N2)CNCC3=CC=C(C=C3)OC)N	LRXFWZIAFXDUFC-UHFFFAOYSA-N	No	1.4	384.191	0
24904	Imipramine pamoate	D08071		C61H64N4O6	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	BPQZYOJIXDMZSX-UHFFFAOYSA-N	Yes	NA	948.483	0
64645	Delacurarine	D08655		C37H42Cl2N2O6	C[NH+]1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.[Cl-].[Cl-]	GXFZCDMWGMFGFL-KKXMJGKMSA-N	Yes	NA	680.242	0
38882	41468-25-1	D00006		C8H12NO7P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.O	CEEQUQSGVRRXQI-UHFFFAOYSA-N	Yes	NA	265.035	0
94497	Cyperquat chloride			C12H12ClN	C[N+]1=CC=C(C=C1)C2=CC=CC=C2.[Cl-]	LMGBDZJLZIPJPZ-UHFFFAOYSA-M	Yes	NA	205.066	0
43071	Camostat monomethanesulfonate			C21H26N4O8S	CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)[NH+]=C(N)N.CS(=O)(=O)[O-]	FSEKIHNIDBATFG-UHFFFAOYSA-N	Yes	NA	494.147	0
63021	Norethindrone acetate			C22H28O3	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C	IMONTRJLAWHYGT-REGVOWLASA-N	No	3.5	340.204	0
65218	UNII-05D072FS97			C21H16N2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N	FCGVBHISQBBIQF-UHFFFAOYSA-N	No	2.5	344.116	0
43805	ACT 078			C8H12N2O4Pt	C1CCC(C(C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4]	DWAFYCQODLXJNR-BNTLRKBRSA-L	Yes	NA	395.044	0
442984	SOLANINE	C10820		C45H73NO15	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C	ZGVSETXHNHBTRK-NPQOSWHTSA-N	No	1.8	867.498	0
5618	5-trans U-46619			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O	LQANGKSBLPMBTJ-UHFFFAOYSA-N	No	3.9	350.246	0
82764	Ammonium acrylate			C3H7NO2	C=CC(=O)O.N	WPKYZIPODULRBM-UHFFFAOYSA-N	Yes	NA	89.048	0
73246	UNII-X00B0D5O0E	D02251		C23H29N5O8S	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.O	NBXPLBPWMYNZTC-IDYPWDAWSA-N	Yes	NA	535.174	0
96368	alpha-D-Arabinofuranosyladenine			C10H13N5O4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	OIRDTQYFTABQOQ-KMPDEGCQSA-N	No	-1.1	267.097	0
177980	Tilarginine hydrochloride			C7H17ClN4O2	CN=C(N)NCCCC(C(=O)O)N.Cl	QYGXVJHXZUSLQC-JEDNCBNOSA-N	Yes	NA	224.104	0
441139	valinomycin	C06684		C54H90N6O18	CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C	FCFNRCROJUBPLU-UYBNATROSA-N	No	9.1	1110.631	0
151038	3-Hydroxyandrosta-5,7-dien-17-one			C19H26O2	CC12CCC3C(=CC=C4C3(CCC(C4)O)C)C1CCC2=O	QKVSSSWYCZWEQM-MFHKAADGSA-N	No	2.5	286.193	0
448437	Lutein			C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-NSIPBSJQSA-N	No	11	568.428	0
17184	Atropine sulfate			C17H25NO7S	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.OS(=O)(=O)O	VJFQPODMEGSXHC-UHFFFAOYSA-N	Yes	NA	387.135	0
363272	IBOGAINE			C20H26N2O	CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC	HSIBGVUMFOSJPD-UHFFFAOYSA-N	No	3.9	310.205	0
219099	122883-93-6			C21H22Cl2N4OS	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.Cl	NZDBKBRIBJLNNT-UHFFFAOYSA-N	Yes	NA	448.089	0
6816	coenzyme A			C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O	RGJOEKWQDUBAIZ-DRCCLKDXSA-N	No	-5.8	767.115	0
107882	Apomorphine hydrochloride	D02004		C34H38Cl2N2O5	CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O.CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O.O.Cl.Cl	CXWQXGNFZLHLHQ-DPFCLETOSA-N	Yes	NA	624.216	0
68731	Nedocromil calcium	D05130		C19H15CaNO7	CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)[O-])C(=O)C=C(N2CC)C(=O)[O-].[Ca+2]	FGUNXXYEYHFDNX-UHFFFAOYSA-L	Yes	NA	409.047	0
23935	Neon			Ne	[Ne]	GKAOGPIIYCISHV-UHFFFAOYSA-N	No	NA	19.992	0
5496	Tobradistin			C18H37N5O9	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N	NLVFBUXFDBBNBW-UHFFFAOYSA-N	No	-6.2	467.259	0
66129	Suxamethonium bromide			C14H30Br2N2O4	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Br-].[Br-]	HKDOIORVQFUBKO-UHFFFAOYSA-L	Yes	NA	450.055	0
64781	TIROFIBAN HYDROCHLORIDE			C22H37ClN2O5S	CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.Cl	KPKFFYOMPGOQRP-BOXHHOBZSA-N	Yes	NA	476.211	0
216284	ZERANOL			C18H26O5	CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O	DWTTZBARDOXEAM-TYZXPVIJSA-N	No	4.3	322.178	0
62932	Timolol maleate			C17H28N4O7S	CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O.C(=CC(=O)O)C(=O)O	WLRMANUAADYWEA-PPHPATTJSA-N	Yes	NA	432.168	0
5645	3,7-Dihydroxycholan-24-oic acid			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-UHFFFAOYSA-N	No	4.9	392.293	0
3909	75715-89-8			C23H37NO5S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N	OTZRAYGBFWZKMX-UHFFFAOYSA-N	No	2.1	439.239	0
11380	CHLORAZINE			C11H20ClN5	CCN(CC)C1=NC(=NC(=N1)Cl)N(CC)CC	QHXDTLYEHWXDSO-UHFFFAOYSA-N	No	3.8	257.141	0
33534	ZERANOL			C18H26O5	CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O	DWTTZBARDOXEAM-NBFOIZRFSA-N	No	4.3	322.178	0
71282	guanidine hydrobromide			CH6BrN3	C(=N)(N)N.Br	VQNVZLDDLJBKNS-UHFFFAOYSA-N	Yes	NA	138.975	0
5718	NSC606170			C9H13N3O3	C1CC(OC1CO)N2C=CC(=NC2=O)N	WREGKURFCTUGRC-UHFFFAOYSA-N	No	-1.3	211.096	0
122042	76877-33-3			C24H22N2O4	CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)N4C(=O)C=CC4=O)C	YGIABALXNBVHBX-UHFFFAOYSA-N	No	3.4	402.158	0
336497	3-Epiaphidicolin			C20H34O4	CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O	NOFOAYPPHIUXJR-ZJBZKFICSA-N	No	2.5	338.246	0
151536	Epirubicin hydrochloride			C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-UAOJCOQHSA-N	Yes	NA	579.151	0
101726	Eldoral			C11H17N3O3	CCC1(C(=O)NC(=O)NC1=O)N2CCCCC2	ZFVLHMJCLWOOOY-UHFFFAOYSA-N	No	0.6	239.127	0
72324	Quinine sulfate heptahydrate			C20H42N2O17S2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.O.O.O.O.O.OS(=O)(=O)O.OS(=O)(=O)O	QRINDWCWGOHSTN-JVIBAXFZSA-N	Yes	NA	646.192	0
164209	Pentetate zinc trisodium	D09762		C14H18N3Na3O10Zn	C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Zn+2]	HVASDHJNLYRZEA-UHFFFAOYSA-I	Yes	NA	520.998	0
25075	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-JJLSSNRUSA-N	No	-0.5	580.179	0
485711	3-epi-betulinic acid			C30H48O3	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O	QGJZLNKBHJESQX-ULZDWRHHSA-N	No	8.2	456.36	0
441294	Ginkgolide B	C07602		C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-OOHPMXMZSA-N	No	-0.4	424.137	0
155557	4-tert-butyl-N-methyl-N-phenylbenzamide			C18H21NO	CC(C)(C)C1=CC=C(C=C1)C(=O)N(C)C2=CC=CC=C2	HIYAQBUTHPUUSV-UHFFFAOYSA-N	No	4	267.162	0
65344	Neomycin palmitate			C39H78N6O15	CCCCCCCCCCCCCCCC(=O)O.C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	RZXTUCFALKTJJO-WQDIDPJDSA-N	Yes	NA	870.553	0
485454	AC1LACDZ			H32Mo7N6O28-42	[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O.O.O.O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo]	JYJVMQULBZTBKM-UHFFFAOYSA-T	Yes	NA	1239.468	-42
71426	Ketazocina			C18H23NO2	CC1C2C(=O)C3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O	HQBZLVPZOGIAIQ-ULHBIWDBSA-N	No	3.5	285.173	0
439289	Androstane-3,17-dione			C19H28O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C	RAJWOBJTTGJROA-PLFHKJOISA-N	No	3.6	288.209	0
159595	Atrasentan hydrochloride	D03009		C29H39ClN2O6	CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4.Cl	IJFUJIFSUKPWCZ-SQMFDTLJSA-N	Yes	NA	546.25	0
5431	thiamin diphosphate		HMDB0062636	C12H18N4O7P2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)[O-]	AYEKOFBPNLCAJY-UHFFFAOYSA-N	No	-1.2	424.037	0
63014	trans-Tramadol hydrochloride			C16H26ClNO2	CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O.Cl	PPKXEPBICJTCRU-DMLYUBSXSA-N	Yes	NA	299.165	0
13751	Antergan		HMDB0240227	C17H22N2	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=C2	CHOBRHHOYQKCOU-UHFFFAOYSA-N	No	3.7	254.178	0
121515	522-66-7			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-WZBLMQSHSA-N	No	3.1	326.199	0
117932	Chromic formate			C3H3CrO6	C(=O)[O-].C(=O)[O-].C(=O)[O-].[Cr+3]	QOWZHEWZFLTYQP-UHFFFAOYSA-K	Yes	NA	186.933	0
15792	1-Octadecanamine, hydrochloride			C18H40ClN	CCCCCCCCCCCCCCCCCC[NH3+].[Cl-]	RNYJXPUAFDFIQJ-UHFFFAOYSA-N	Yes	NA	305.285	0
65357	Peroxynitric acid			HNO4	[N+](=O)([O-])OO	UUZZMWZGAZGXSF-UHFFFAOYSA-N	No	0	78.991	0
152849	UNII-5FE7HP0JMG			C20H18N8O4S2Zn	C1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N.C1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Zn+2]	RXXROIWDLGTUIN-UHFFFAOYSA-N	Yes	NA	562.018	0
4048	Magestin			C24H32O4	CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C	RQZAXGRLVPAYTJ-UHFFFAOYSA-N	No	3.1	384.23	0
445421	Alpha-Acarbose			C25H43NO18	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	XUFXOAAUWZOOIT-WVJZLWNXSA-N	No	-8.5	645.248	0
433449	17-AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-UHFFFAOYSA-N	No	2.6	585.305	0
306065	NSC203348			C19H40N2O	CCCCCCCN(CCCCCCC)C(=O)N(CC)CC	NCNOHIFPJKVOIA-UHFFFAOYSA-N	No	6.2	312.314	0
9336	Edrophonium bromide			C10H16BrNO	CC[N+](C)(C)C1=CC(=CC=C1)O.[Br-]	CAEPIUXAUPYIIJ-UHFFFAOYSA-N	Yes	NA	245.042	0
179202	calyculin A			C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-ZTTOLTKCSA-N	No	1.8	1008.544	0
7176	Isobutyl 4-aminobenzoate	D04622		C11H15NO2	CC(C)COC(=O)C1=CC=C(C=C1)N	PUYOAVGNCWPANW-UHFFFAOYSA-N	No	2.8	193.11	0
86471	guanethidine sulfate	D04382		C10H24N4O4S	C1CCCN(CCC1)CCN=C(N)N.OS(=O)(=O)O	YUFWAVFNITUSHI-UHFFFAOYSA-N	Yes	NA	296.152	0
161777	Artex	D08572		C16H26ClNO2S	CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O.Cl	LPBCJDNVLKNRAZ-UHFFFAOYSA-N	Yes	NA	331.137	0
40926	Co-V			C11H16N4O4	C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O	FPVKHBSQESCIEP-LDIRUYLGSA-N	No	-2.1	268.117	0
196823	Mdl 74270			C27H39NO6S	CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CC[N+](C)(C)C	FUOSWRIOJAAOCD-UHFFFAOYSA-M	Yes	NA	505.25	0
73979	UNII-OWX23150D5			SeZn-2	[Zn].[Se-2]	ALPUSWLPFCNUJH-UHFFFAOYSA-N	Yes	NA	143.846	-2
230349	Succicuran			C14H30ClN2O4+	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-]	IUIWALGJZIUPKV-UHFFFAOYSA-M	Yes	NA	325.189	1
291576	Fradiomycin sulfate			C23H48N6O17S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	OIXVKQDWLFHVGR-UHFFFAOYSA-N	Yes	NA	712.28	0
86821	Stigmast-5-en-3-ol			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	KZJWDPNRJALLNS-UHFFFAOYSA-N	No	9.3	414.386	0
439196	L-Dtt	C00265	HMDB0013593	C4H10O2S2	C(C(C(CS)O)O)S	VHJLVAABSRFDPM-IMJSIDKUSA-N	No	-0.4	154.012	0
24853	Terbium nitrate			N3O9Tb	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Tb+3]	YJVUGDIORBKPLC-UHFFFAOYSA-N	Yes	NA	344.889	0
219121	hydrocortisone hemisuccinate	D04467		C25H36O9	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O.O	AFLWPAGYTPJSEY-CODXZCKSSA-N	Yes	NA	480.236	0
456416	83905-01-5			C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-FHZDSTMTSA-N	No	4	748.509	0
441261	Quetiapine fumarate			C46H54N6O8S2	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O	ZTHJULTYCAQOIJ-UHFFFAOYSA-N	Yes	NA	882.344	0
93307	R-28935			C22H25N3O4	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC(C4COC5=CC=CC=C5O4)O	ZBPOBVZNVTZLGP-YMXDCFFPSA-N	No	3.4	395.185	0
61711	"iron(2+); iron(3+); octadecacyanide"	D05647		C18Fe7N18	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]	DCYOBGZUOMKFPA-UHFFFAOYSA-N	Yes	NA	859.6	0
43590	PRENALTEROL HYDROCHLORIDE	D05606		C12H20ClNO3	CC(C)NCC(COC1=CC=C(C=C1)O)O.Cl	WDXYIFGETVGLBZ-MERQFXBCSA-N	Yes	NA	261.113	0
11189	ZINC PROPIONATE			C6H10O4Zn	CCC(=O)[O-].CCC(=O)[O-].[Zn+2]	XDWXRAYGALQIFG-UHFFFAOYSA-L	Yes	NA	209.987	0
147514	62717-42-4			C16H18ClNO2	C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3.Cl	YEWHJCLOUYPAOH-UHFFFAOYSA-N	Yes	NA	291.103	0
261943	OLEANDRIN			C32H48O9	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O	JLPDBLFIVFSOCC-UJQZKUKMSA-N	No	2.4	576.33	0
198127	Flupirtine hydrochloride			C15H18ClFN4O2	CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.Cl	WBAZQELGBFQHPE-UHFFFAOYSA-N	Yes	NA	340.11	0
23422	Tubocurarine chloride	D02207		C37H52Cl2N2O11	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.O.O.O.O.O.Cl.[Cl-]	WMIZITXEJNQAQK-GGDSLZADSA-N	Yes	NA	770.295	0
154914	Sodium aristolate 1			C17H10NNaO7	COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+]	BQVOPWJSBBMGBR-UHFFFAOYSA-M	Yes	NA	363.035	0
22039	Calcium sulphidoacetate			C2H2CaO2S	C(C(=O)[O-])[S-].[Ca+2]	QVCFQEFEMBCIOI-UHFFFAOYSA-L	Yes	NA	129.94	0
134577	Aurothiomalate			C4H5AuO4S	C(C(C(=O)[O-])S)C(=O)O.[Au+]	XJHSMFDIQHVMCY-UHFFFAOYSA-M	Yes	NA	345.957	0
196859	133790-13-3			C23H27N5O5	C1=CC(=CC=C1CC(C(=O)NCC(=O)N)NC(=O)COC2=CC3=C(C=C2)NC=C3CCN)O	PBRWGFLPYQYNGI-FQEVSTJZSA-N	No	0.6	453.201	0
8682	OXYTHIAMINE			C12H16N3O2S+	CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO	SRDGSXVLAVRBLU-UHFFFAOYSA-O	No	0.1	266.096	1
13154	UNII-B0M1N910TO			C12H12Al2O18	C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O.[Al+3].[Al+3]	YGIMPIJCOSFCOM-YDXPQRMKSA-H	Yes	NA	497.965	0
121586	Zoledronic acid hydrate	D01968		C5H12N2O8P2	C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O.O	FUXFIVRTGHOMSO-UHFFFAOYSA-N	Yes	NA	290.007	0
449468	ornithine			C5H14N2O2+2	C(CC(C(=O)O)[NH3+])C[NH3+]	AHLPHDHHMVZTML-BYPYZUCNSA-P	No	-4.4	134.106	2
127150	Reboxetine mesylate	D02573		C20H27NO6S	CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3.CS(=O)(=O)O	CGTZMJIMMUNLQD-STYNFMPRSA-N	Yes	NA	409.156	0
93357	Alphamethrin			C22H19Cl2NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	KAATUXNTWXVJKI-NSHGMRRFSA-N	No	6	415.074	0
111128	METHYLDOPATE			C12H17NO4	CCOC(=O)C(C)(CC1=CC(=C(C=C1)O)O)N	SVEBYYWCXTVYCR-UHFFFAOYSA-N	No	1	239.116	0
425562	Leupeptins			C41H78N12O8	CCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O.CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	BMGMINKVTPDDRZ-UHFFFAOYSA-N	Yes	NA	866.607	0
65571	quassin	C08778		C22H28O6	CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC	IOSXSVZRTUWBHC-LBTVDEKVSA-N	No	2.4	388.189	0
197072	Polymyxin M			C51H96N16O14	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)C(C)O)CCN)CCN)C(C)O	XRBFWBMDMQIAQF-ZHFMXAAZSA-N	No	-4.2	1156.729	0
93353	Glycoursodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-NHIHLBCISA-N	No	4.3	449.314	0
14381	IPODATE CALCIUM	D04604		C24H24CaI6N4O4	CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.[Ca+2]	HVZGHKKROPCBDE-UHFFFAOYSA-L	Yes	NA	1233.569	0
71443	Myochrysine			C4H5AuNa2O5S	C(C(C(=O)[O-])[S-])C(=O)[O-].O.[Na+].[Na+].[Au+]	YLQOAPBVYJCTPW-UHFFFAOYSA-K	Yes	NA	407.932	0
126046	Vanlev			C19H24N2O4S2	C1CC(N2C(C1)SCCC(C2=O)NC(=O)C(CC3=CC=CC=C3)S)C(=O)O	LVRLSYPNFFBYCZ-JFKGFPBSSA-N	No	2.8	408.118	0
159906	Methanamine, N-methyl-, sulfate			C2H9NO4S	CNC.OS(=O)(=O)O	NCIDKUDOSHBPMB-UHFFFAOYSA-N	Yes	NA	143.025	0
123653	5,5'-Fbapta			C22H22F2N2O10	C1=CC(=C(C=C1F)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C(C=C2)F)N(CC(=O)O)CC(=O)O	VYGBXCPVENMZOX-UHFFFAOYSA-N	No	2.4	512.124	0
479503	shikonin	C17412		C16H16O5	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C	NEZONWMXZKDMKF-SNVBAGLBSA-N	No	3	288.1	0
441233	tranylcypromine	"C07155;D08625"	HMDB0014890	C9H11N	C1C(C1N)C2=CC=CC=C2	AELCINSCMGFISI-YGPZHTELSA-N	No	1.5	133.089	0
149784	(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol			C14H23N5O	CCCCCCC(C(C)O)N1C=NC2=C1N=CN=C2N	IOSAAWHGJUZBOG-MNOVXSKESA-N	No	2.6	277.19	0
125131	N-Bromoacetyl-L-thyroxine			C17H12BrI4NO5	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)NC(=O)CBr	RZLOAUPCEMPCAE-ZDUSSCGKSA-N	No	5.7	896.608	0
119058	1339-63-5			C19H26O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C	SQQWBSBBCSFQGC-UHFFFAOYSA-N	No	4.6	318.183	0
54548	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-GWPRLELFSA-N	No	3.1	836.525	0
441362	Mefloquine hydrochloride			C17H17ClF6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O.Cl	WESWYMRNZNDGBX-UHFFFAOYSA-N	Yes	NA	414.093	0
59774	Ondansetron hydrochloride dihydrate	D00678		C18H24ClN3O3	CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C.O.O.Cl	VRSLTNZJOUZKLX-UHFFFAOYSA-N	Yes	NA	365.151	0
180335	Rotigotine hydrochloride			C19H26ClNOS	CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O.Cl	CEXBONHIOKGWNU-NTISSMGPSA-N	Yes	NA	351.142	0
456408	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-GXTLMGRASA-N	No	3.1	298.178	0
79620	Phenethylamine sulfate			C16H24N2O4S	C1=CC=C(C=C1)CCN.C1=CC=C(C=C1)CCN.OS(=O)(=O)O	HETQJCLNYNEHRE-UHFFFAOYSA-N	Yes	NA	340.146	0
76818	DMCP			C8H10ClO3PS	COP(=O)(OC)SC1=CC=C(C=C1)Cl	MUPYMRJBEZFVMT-UHFFFAOYSA-N	No	2.1	251.978	0
10061	bufalin			C24H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	QEEBRPGZBVVINN-ZXRSHIDQSA-N	No	3.2	386.246	0
60853	138982-67-9	D01939		C21H24Cl2N4O2S	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.Cl	ZCBZSCBNOOIHFP-UHFFFAOYSA-N	Yes	NA	466.1	0
154413	CENTCHROMAN	D08301		C30H35NO3	CC1(C(C(C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)C	XZEUAXYWNKYKPL-URLMMPGGSA-N	No	6.2	457.262	0
51151	Dhaq diacetate			C26H36N4O10	CC(=O)[O-].CC(=O)[O-].C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO	ZWCKUVMZBKQQRG-UHFFFAOYSA-N	Yes	NA	564.243	0
83863	Biotin sulfone	C20387	HMDB0004818	C10H16N2O5S	C1C2C(C(S1(=O)=O)CCCCC(=O)O)NC(=O)N2	QPFQYMONYBAUCY-ZKWXMUAHSA-N	No	-0.9	276.078	0
169372	Cephradine hydrate			C16H23N3O6S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O.O.O	HBKDHIDYMXXJLI-HCCBYIMHSA-N	Yes	NA	385.131	0
448842	15442-64-5			C34H32N4O4Zn	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Zn+2]	FUTVBRXUIKZACV-UHFFFAOYSA-L	Yes	NA	624.171	0
2073	Aritmina			C20H26N2O2	CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C	CJDRUOGAGYHKKD-UHFFFAOYSA-N	No	1.8	326.199	0
105031	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-UHFFFAOYSA-N	No	2.5	384.178	0
44568	Enkephalin-leu,ala(2)			C29H39N5O7	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	ZHUJMSMQIPIPTF-UHFFFAOYSA-N	No	-1.9	569.285	0
9344	Phenylalanine-ochratoxin A			C20H18ClNO6	CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl	RWQKHEORZBHNRI-INHVJJQHSA-N	No	4.7	403.082	0
113645	9,9-Dimethyl-1-(sulfinylamino)decane			C12H25NOS	CC(C)(C)CCCCCCCCN=S=O	XCLBLPLSYOQBEP-UHFFFAOYSA-N	No	5.9	231.166	0
494471	Methyllycaconitine			C37H50N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	XLTANAWLDBYGFU-UHFFFAOYSA-N	No	1	682.347	0
197815	Cadmium formate			C2H2CdO4	C(=O)[O-].C(=O)[O-].[Cd+2]	BAAYWLNVHTVAJJ-UHFFFAOYSA-L	Yes	NA	203.899	0
469625	Glycel			C6H17N2O5P	CC(C)[NH3+].C(C(=O)[O-])NCP(=O)(O)O	ZEKANFGSDXODPD-UHFFFAOYSA-N	Yes	NA	228.088	0
443371	Tocris-0831			C14H22N2O3	CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O	DURULFYMVIFBIR-ZDUSSCGKSA-N	No	0.8	266.163	0
119604	RU 58668			C34H43F5O5S	CC12CC(C3C(C1CCC2O)CCC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OCCCCCS(=O)(=O)CCCC(C(F)(F)F)(F)F	SDCUWFRXMLQNCS-JGNCIJAKSA-N	No	8	658.275	0
2487	Torbugesic			C21H29NO2	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O	IFKLAQQSCNILHL-UHFFFAOYSA-N	No	3.8	327.22	0
452545	4Alpha-Phorbol 12,13-Dibutyrate			C28H40O8	CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C	BQJRUJTZSGYBEZ-NQGQECDZSA-N	No	2	504.272	0
174697	Diphenhydramine citrate	D03854		C23H29NO8	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	SPCKHVPPRJWQRZ-UHFFFAOYSA-N	Yes	NA	447.189	0
10998	Cobalt(II) formate			C2H2CoO4	C(=O)[O-].C(=O)[O-].[Co+2]	PFQLIVQUKOIJJD-UHFFFAOYSA-L	Yes	NA	148.929	0
244945	3,11-Dihydroxyandrostan-17-one			C19H30O3	CC12CCC(CC1CCC3C2C(CC4(C3CCC4=O)C)O)O	PIXFHVWJOVNKQK-UHFFFAOYSA-N	No	2.5	306.219	0
104824	ICI-118551			C17H27NO2	CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O	VFIDUCMKNJIJTO-CJNGLKHVSA-N	No	3.3	277.204	0
62680	Potassium selenate			K2O4Se	[O-][Se](=O)(=O)[O-].[K+].[K+]	YAZJAPBTUDGMKO-UHFFFAOYSA-L	Yes	NA	221.824	0
11391	DEBRISOQUIN SULFATE	D03664		C20H28N6O4S	C1CN(CC2=CC=CC=C21)C(=N)N.C1CN(CC2=CC=CC=C21)C(=N)N.OS(=O)(=O)O	CAYGYVYWRIHZCQ-UHFFFAOYSA-N	Yes	NA	448.189	0
198375	Maprotiline Mesylate			C21H27NO3S	CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.CS(=O)(=O)O	IUOFVKUAHKGVIO-UHFFFAOYSA-N	Yes	NA	373.171	0
166534	UNII-PN2ZH5LOQY	D07911		C20H8I4Na2O6	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].O.[Na+].[Na+]	IVKWXPBUMQZFCW-UHFFFAOYSA-L	Yes	NA	897.63	0
133960	Galactose 4,6-pyruvate acetal			C9H14O8	CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O	QVVFNJUJKXWFAU-SAYMMRJXSA-N	No	-2.4	250.069	0
123862	N-(4-Pyridyl)-4-(1-aminoethyl)cyclohexanecarboxamide dihydrochloride			C14H23Cl2N3O	CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N.Cl.Cl	IDDDVXIUIXWAGJ-UHFFFAOYSA-N	Yes	NA	319.122	0
68454	Potassium picrate			C6H2KN3O7	C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].[K+]	RBGOCSKFMWMTRZ-UHFFFAOYSA-M	Yes	NA	266.953	0
9063	Lincomycin A			C18H34N2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O	OJMMVQQUTAEWLP-ZUWRKQLMSA-N	No	0.2	406.214	0
60780	vinorelbine			C45H54N4O8	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	GBABOYUKABKIAF-BXZSYHTRSA-N	No	3.6	778.394	0
122286	2-(2-amino-1-hydroxyethyl)phenol			C8H11NO2	C1=CC=C(C(=C1)C(CN)O)O	NAMWREVXAKBGFY-UHFFFAOYSA-N	No	0.3	153.079	0
35687	ABTS Diammonium			C18H24N6O6S4	CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)[O-])CC.[NH4+].[NH4+]	OHDRQQURAXLVGJ-UHFFFAOYSA-N	Yes	NA	548.064	0
104849	Rimonabant hydrochloride			C22H22Cl4N4O	CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl.Cl	REOYOKXLUFHOBV-UHFFFAOYSA-N	Yes	NA	500.052	0
77880	4207-56-1			C9H14Br3N	C[N+](C)(C)C1=CC=CC=C1.Br[Br-]Br	PRXNKYBFWAWBNZ-UHFFFAOYSA-N	Yes	NA	374.866	0
62979	Cephalexin hydrochloride	D03438		C16H20ClN3O5S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.O.Cl	YHJDZIQOCSDIQU-OEDJVVDHSA-N	Yes	NA	401.081	0
4656	p-Iodoclonidine			C9H8Cl2IN3	C1CN=C(N1)NC2=C(C=C(C=C2Cl)I)Cl	HSRPTPAPMBHRRJ-UHFFFAOYSA-N	No	2.2	354.914	0
153311	scopolamine	"C01851;D00138"		C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-MKXJHAPZSA-N	No	0.9	303.147	0
135366	Rhythmy	D01564		C21H25Cl3N6O5	CN(C)C(=O)C1=NN(C(=N1)CNC(=O)CN)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl.O.O.Cl	UWTWLIQPJSLNEN-UHFFFAOYSA-N	Yes	NA	546.095	0
18843	3401-74-9			C26H56ClN	CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Cl-]	WLCFKPHMRNPAFZ-UHFFFAOYSA-M	Yes	NA	417.41	0
607	Schleimsaure			C6H10O8	C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O	DSLZVSRJTYRBFB-UHFFFAOYSA-N	No	-2.5	210.038	0
3685	NSC256439			C26H27NO9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	XDXDZDZNSLXDNA-UHFFFAOYSA-N	No	1.9	497.169	0
169106	Ethanol, 2,2'-iminobis-, phosphate (salt)			C4H14NO6P	C(CO)NCCO.OP(=O)(O)O	YXJUEYDETJCBKA-UHFFFAOYSA-N	Yes	NA	203.056	0
182491	sporidesmin H			C18H20ClN3O4S2	CC12C(=O)N3C4C(CC3(C(=O)N1C)SS2)(C5=C(N4C)C(=C(C=C5)OC)OC)Cl	GKVSMNKLUNEMTM-UHFFFAOYSA-N	No	1.9	441.058	0
22308	ALPHACETYLMETHADOL			C23H31NO2	CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	XBMIVRRWGCYBTQ-XMSQKQJNSA-N	No	4.3	353.235	0
251912	(2s,3s)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid		HMDB0041836	C16H19NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O	GVGYEFKIHJTNQZ-HOAMVYINSA-N	No	-0.3	289.131	0
443445	ZINC GLUCONATE	D02390		C12H22O14Zn	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Zn+2]	WHMDKBIGKVEYHS-IYEMJOQQSA-L	Yes	NA	454.03	0
198500	Corynanthine hydrochloride			C21H27ClN2O3	COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O.Cl	PIPZGJSEDRMUAW-VYDVLXQVSA-N	Yes	NA	390.171	0
71092	Ammonium hippurate			C9H12N2O3	C1=CC=C(C=C1)C(=O)NCC(=O)O.N	RXBWNIYFOFYPJR-UHFFFAOYSA-N	Yes	NA	196.085	0
207841	Procyclidine hydrochloride	D00782		C19H30ClNO	C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O.Cl	ZFSPFXJSEHCTTR-UHFFFAOYSA-N	Yes	NA	323.202	0
196749	CHEMBL24952			C16H18ClN3O4	CCCCC1=NC(=C(N1CC2=CC=CC=C2[N+](=O)[O-])CC(=O)O)Cl	YWCAWHQYKZOIJJ-UHFFFAOYSA-N	No	3.6	351.099	0
127306	148613-12-1			C9H10FNO3	C1=CC(=C(C=C1O)CC(C(=O)O)N)F	YTYMWTLCTJSNDC-QMMMGPOBSA-N	No	-1.7	199.064	0
409778	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-UHFFFAOYSA-N	No	-3.9	1228.572	0
93561	Aluminum oxalate			C6Al2O12	C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Al+3].[Al+3]	ZCLVNIZJEKLGFA-UHFFFAOYSA-H	Yes	NA	317.902	0
241572	STIGMASTANOL	C19644		C29H52O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C	LGJMUZUPVCAVPU-HRJGVYIJSA-N	No	10.2	416.402	0
124857	Dopamine-3-phosphate ester			C8H12NO5P	C1=CC(=C(C=C1CCN)OP(=O)(O)O)O	CFNYWRUYZRHPNN-UHFFFAOYSA-N	No	-3.7	233.045	0
440704	pregnanediol			C21H36O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	YWYQTGBBEZQBGO-FXAGYJSMSA-N	No	5.2	320.272	0
122117	AC1L3U0A			C24H32F3N3O13	C1=CC(=CC=C1C(=O)NC(COC(C(CO)O)C(C(C=O)O)O)COC(C(CO)O)C(C(C=O)O)O)C2(N=N2)C(F)(F)F	BNNTXNQYYMQOJE-SHFKJJOWSA-N	No	-4	627.189	0
490561	K-252a, Nocardiopsis sp.			C27H21N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O	KOZFSFOOLUUIGY-IYYJOCMQSA-N	No	2.8	467.148	0
62610	Calcium saccharin			C14H8CaN2O6S2	C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-].[Ca+2]	FLJJRNVAIQYWBP-UHFFFAOYSA-L	Yes	NA	403.945	0
216259	Colistimethate		HMDB0015243	C58H110N16O28S5	CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)C(C)O	BSSIRFLGSWHWDE-UHFFFAOYSA-N	No	-16.7	1638.628	0
22393	Mild aconitate			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-SNMMDUFQSA-N	No	0.3	645.315	0
148139	Amifostine trihydrate	D00226		C5H21N2O6PS	C(CN)CNCCSP(=O)(O)O.O.O.O	TXQPXJKRNHJWAX-UHFFFAOYSA-N	Yes	NA	268.086	0
61474	Nickel(II) sulfate heptahydrate			H14NiO11S	O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2]	OGKAGKFVPCOHQW-UHFFFAOYSA-L	Yes	NA	279.961	0
321676	Corynanthine tartrate			C25H32N2O9	COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O.C(C(C(=O)O)O)(C(=O)O)O	HMEXTTWSBUBIOL-UHFFFAOYSA-N	Yes	NA	504.211	0
313019	27-hydroxycholesterol			C27H46O2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO	FYHRJWMENCALJY-UHFFFAOYSA-N	No	7.1	402.35	0
122299	4712-70-3			C17H20ClN3O	CC[N+](=C1C=C2C(=NC3=C(O2)C=C(C=C3)N)C=C1C)CC.[Cl-]	XMAQRXBYSXSCFU-UHFFFAOYSA-N	Yes	NA	317.129	0
445641	Ricinelaidic acid			C18H34O3	CCCCCCC(CC=CCCCCCCCC(=O)O)O	WBHHMMIMDMUBKC-XLNAKTSKSA-N	No	5.7	298.251	0
119455	Bisphenol A-Glycidyl Methacrylate Polymer			C22H26O5	CC(=C)C(=O)OCC1CO1.CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	ISBXWUFUVLBLHJ-UHFFFAOYSA-N	Yes	NA	370.178	0
168034	Ammonium isobutyrate			C4H11NO2	CC(C)C(=O)[O-].[NH4+]	MDUBPQGQPBQGGN-UHFFFAOYSA-N	Yes	NA	105.079	0
80197	6101-31-1			C6H9ClN2O2S	C1=CC(=CC=C1N)S(=O)(=O)N.Cl	XZMIAZCXISFPEJ-UHFFFAOYSA-N	Yes	NA	208.007	0
92160	Oleoyl coenzyme A			C39H68N7O17P3S	CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	XDUHQPOXLUAVEE-LFZQUHGESA-N	No	1.8	1031.361	0
16886	NSC-127716			C8H12N4O4	C1C(C(OC1N2C=NC(=NC2=O)N)CO)O	XAUDJQYHKZQPEU-UHFFFAOYSA-N	No	-1.2	228.086	0
457846	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-ATGZISJRSA-N	No	0.1	364.189	0
319260	Spirolactone SC 14266			C22H28O3	CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C	UJVLDDZCTMKXJK-UHFFFAOYSA-N	No	2.7	340.204	0
441189	Euphyllin			C9H16N6O2	CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N	LHRHXWBJUQKYEL-UHFFFAOYSA-N	Yes	NA	240.133	0
4395	36889-13-1			C7H15N3O2	CC(=NCCCC(C(=O)O)N)N	UYZFAUAYFLEHRC-UHFFFAOYSA-N	No	-3.6	173.116	0
156591	UNII-K49SH0Z84H			C2H4Ca2O7P2	CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Ca+2].[Ca+2]	TUBWTBBJUXNAAK-UHFFFAOYSA-J	Yes	NA	281.868	0
10481	Guanidine nitrate			CH6N4O3	C(=N)(N)N.[N+](=O)(O)[O-]	CNUNWZZSUJPAHX-UHFFFAOYSA-N	Yes	NA	122.044	0
84951	1,6-di-O-phosphono-D-fructose			C6H14O12P2	C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O	XPYBSIWDXQFNMH-UYFOZJQFSA-N	No	-5.4	339.996	0
65334	Sisomicin sulfate			C19H39N5O11S	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O	JVTNJDPXUPRGIE-XMKQNZKISA-N	Yes	NA	545.237	0
98646	4707-36-2			C13H10O2	C1COC2=C(C1=O)C3=CC=CC=C3C=C2	ZWRLQFJGZTUXDD-UHFFFAOYSA-N	No	2.6	198.068	0
21970	Borogluconate			C6H11BO8	B1(OC(C(O1)C(C(C(=O)O)O)O)CO)O	KJEUMRLAKARHEP-UHFFFAOYSA-N	No	NA	222.055	0
320930	HEMATOXYLIN			C16H14O6	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O	WZUVPPKBWHMQCE-CJNGLKHVSA-N	No	1.2	302.079	0
447451	Cethromycin	D02391		C42H59N3O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=CC4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C	PENDGIOBPJLVBT-ONLVEXIXSA-N	No	5.4	765.42	0
133016	Rupatadine trihydrochloride			C26H29Cl4N3	CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2.Cl.Cl.Cl	BQFOTHHRVVHLEW-UHFFFAOYSA-N	Yes	NA	525.109	0
159747	Zinc acrylate			C6H6O4Zn	C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2]	XKMZOFXGLBYJLS-UHFFFAOYSA-L	Yes	NA	205.956	0
47610	3-O-methylcatechin			C16H16O6	COC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)O	PDHSAQOQVUXZGQ-UHFFFAOYSA-N	No	0.9	304.095	0
159656	Docosa-4,7,10,13,16-pentaenoic acid			C22H34O2	CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O	AVKOENOBFIYBSA-UHFFFAOYSA-N	No	6.9	330.256	0
359247	PRIMAQUINE PHOSPHATE			C15H24N3O5P	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2.OP(=O)(O)O	RKFFPTPBADAVDU-UHFFFAOYSA-N	Yes	NA	357.145	0
442993	anisodamine	C10842		C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-ABSNHQIMSA-N	No	0.9	305.163	0
127644	100557-06-0			C17H30N6O	CCCCCCN(CCO)C1=CC(=NC2=NC=NN12)N(CC)CC	NWCVGIMEZSWINX-UHFFFAOYSA-N	No	3.4	334.248	0
73286	Quetiapine fumarate			C29H33N3O10S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	JLWSQVHJLLYDPX-UHFFFAOYSA-N	Yes	1.812	615.189	0
458598	Ethylenediamine hydrochloride			C2H9ClN2	C(CN)N.Cl	HCFPRFJJTHMING-UHFFFAOYSA-N	Yes	NA	96.045	0
20287	SULFISOXAZOLE DIOLAMINE	D05957		C15H24N4O5S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N.C(CO)NCCO	FEPTXVIRMZIGFY-UHFFFAOYSA-N	Yes	NA	372.147	0
163838	EFONIDIPINE HYDROCHLORIDE MONOETHANOLATE	D01604		C36H45ClN3O8P	CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl	IKBJGZQVVVXCEQ-UHFFFAOYSA-N	Yes	NA	713.263	0
455798	UNII-63AAN3JDZE			C34H32CoN4O4	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)[O-])CCC(=O)[O-])C)C=C)C)C=C.[Co+2]	DQOHHIZCWHDXOB-UHFFFAOYSA-L	Yes	NA	619.176	0
158440	UNII-XM33Q67UVH			C33H40GdN3Na3O15P	C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.O.[Na+].[Na+].[Na+].[Gd+3]	PIZALBORPSCYJU-QSQMUHTISA-H	Yes	NA	976.113	0
454937	AUROTHIOGLUCOSE			C6H11AuO5S	C(C1C(C(C(C(O1)[S-])O)O)O)O.[Au+]	XHVAWZZCDCWGBK-BMZZJELJSA-M	Yes	NA	391.999	0
3250	Ergobasin			C19H23N3O2	CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	WVVSZNPYNCNODU-UHFFFAOYSA-N	No	1.8	325.179	0
168080	juvenile hormone III			C16H26O3	CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C	QVJMXSGZTCGLHZ-CQSZACIVSA-N	No	4	266.188	0
456262	Cefapime			C19H22N6O4S2	C[N+]1(C=CC=C1)CC2=C(N3C(C(C3=O)N=C(C(C4=CN=C(S4)N)OC)N)SC2)C(=O)[O-]	MMYDBLWEJIZORG-UHFFFAOYSA-N	No	0.2	462.114	0
18718	N-(3-Aminopropyl)cyclohexylamine			C9H20N2	C1CCC(CC1)NCCCN	ITZPOSYADVYECJ-UHFFFAOYSA-N	No	1.6	156.163	0
134800	Calcium fusarate			C20H24CaN2O4	CCCCC1=CN=C(C=C1)C(=O)[O-].CCCCC1=CN=C(C=C1)C(=O)[O-].[Ca+2]	XMRLUNALKLDUPT-UHFFFAOYSA-L	Yes	NA	396.136	0
27300	2-Aminoethylammonium chloride			C2H9ClN2	C(CN)[NH3+].[Cl-]	HCFPRFJJTHMING-UHFFFAOYSA-N	Yes	NA	96.045	0
5365	4-Methylglutamic acid			C6H11NO4	CC(CC(C(=O)O)N)C(=O)O	KRKRAOXTGDJWNI-UHFFFAOYSA-N	No	-2.9	161.069	0
64740	Spectinomycin dihydrochloride	C11619		C14H26Cl2N2O7	CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.Cl.Cl	FOGDPGQSHLLYIK-XYQGXRRISA-N	Yes	NA	404.112	0
89465	Glucal			C6H10O4	C1=COC(C(C1O)O)CO	YVECGMZCTULTIS-UHFFFAOYSA-N	No	-1	146.058	0
17507	2,5-Dihydroxybenzenesulfonic Acid			C6H6O5S	C1=CC(=C(C=C1O)S(=O)(=O)O)O	IKQCSJBQLWJEPU-UHFFFAOYSA-N	No	-0.1	189.994	0
43252	Sparfosate tetrasodium			C6H6NNa4O8P	C(C(C(=O)[O-])NC(=O)CP(=O)([O-])[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]	WZCWSQWJAAXHCP-QVTWQEFQSA-J	Yes	NA	342.942	0
24692	Demeton-methyl			C12H30O6P2S4	CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC	KPNPDRFFWQBXGT-UHFFFAOYSA-N	Yes	NA	460.04	0
3367	Fludarabine Base			C10H12FN5O4	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F	HBUBKKRHXORPQB-UHFFFAOYSA-N	No	-0.6	285.087	0
39142	Etilefrine pivalate hydrochloride			C15H24ClNO3	CC[NH2+]CC(C1=CC(=CC=C1)O)OC(=O)C(C)(C)C.[Cl-]	NCPTWPNAJWXECP-UHFFFAOYSA-N	Yes	NA	301.144	0
128814	UNII-Q5ELR5A7Y5			C25H25NO5	CCOC(CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3OC4=CC=CC=C42)C(=O)O	WMUIIGVAWPWQAW-XMMPIXPASA-N	No	5	419.173	0
3061	Digimed			C41H64O13	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O	WDJUZGPOPHTGOT-UHFFFAOYSA-N	No	2.3	764.435	0
126758	GYKI-53655			C19H20N4O3	CC1CC2=CC3=C(C=C2C(=NN1C(=O)NC)C4=CC=C(C=C4)N)OCO3	SMGACXZFVXKEAX-UHFFFAOYSA-N	No	2.6	352.154	0
389710	165179-35-1			C16H11F3N2O2	CC1=C(C(=C2C(=O)C=C(OC2=C1F)C3=CC(=C(C=C3)N)F)N)F	RTUZVPPGTJRELI-UHFFFAOYSA-N	No	3	320.077	0
13494	BENZOYLARGININE NITROANILIDE			C19H22N6O4	C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	RKDYKIHMFYAPMZ-UHFFFAOYSA-N	No	1.1	398.17	0
62403	Bykomycin			C23H48N6O17S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	OIXVKQDWLFHVGR-GQTDVWSESA-N	Yes	NA	712.28	0
442939	Angustifoline	C10751		C14H22N2O	C=CCC1C2CC(CN1)C3CCCC(=O)N3C2	VTIPIBIDDZPDAV-MROQNXINSA-N	No	1.4	234.173	0
227041	604-33-1			C45H76O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	NAACPBBQTFFYQB-UHFFFAOYSA-N	No	15.9	648.585	0
4880	PPADS 4 Na			C14H10N3Na4O12PS2	CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+].[Na+]	KURWUCJJNVPCHT-UHFFFAOYSA-J	Yes	NA	598.903	0
10066	ISODRIN	C18961		C12H8Cl6	C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl	QBYJBZPUGVGKQQ-KCHUEWMZSA-N	No	4.5	363.873	0
155483	Tetramethylrhodamine			C24H23ClN2O3	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]	WGTODYJZXSJIAG-UHFFFAOYSA-N	Yes	NA	422.14	0
73397	(S)-Laudanosine	C09558		C21H27NO4	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC	KGPAYJZAMGEDIQ-KRWDZBQOSA-N	No	3.7	357.194	0
184139	Ethinyl estradiol sulfate			C20H24O5S	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	WLGIWVFFGMPRLM-WYGKVCCSSA-N	No	3.1	376.134	0
24500	Disodium arsenate			AsHNa2O4	O[As](=O)([O-])[O-].[Na+].[Na+]	IHZDYHDJAVUIBH-UHFFFAOYSA-L	Yes	NA	185.889	0
11049	Eosin			C20H8Br4O5	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)O	AZXGXVQWEUFULR-UHFFFAOYSA-N	No	5.6	647.706	0
270840	MLS002706541			C21H34O3	CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O	CYKYBWRSLLXBOW-UHFFFAOYSA-N	No	4.2	334.251	0
74743	Tetramethylammonium nitrate			C4H12N2O3	C[N+](C)(C)C.[N+](=O)([O-])[O-]	QGPVYHSXZFOSRL-UHFFFAOYSA-N	Yes	NA	136.085	0
456601	Genaconazole			C13H15F2N3O3S	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)S(=O)(=O)C	HFGZFHCWKKQGIS-ZANVPECISA-N	No	0.6	331.08	0
163829	Bhsar-SP			C64H100N18O15S	CC(C)CC(C(=O)NC(CCS(=O)(=O)C)C(=O)N)NC(=O)CN(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N	OUPXSLGGCPUZJJ-SARDKLJWSA-N	No	-3.4	1392.734	0
93368	CHEMBL47515			C13H11N5O9S2	C1=C(C=C2C3=C1C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)O)NC(=O)NN)S(=O)(=O)O	OVPVVOAYSGVQSZ-UHFFFAOYSA-N	No	-4.2	445	0
24883	cis-3-Chloroallyl Chloride			C3H4Cl2	C(C=CCl)Cl	UOORRWUZONOOLO-UHFFFAOYSA-N	No	1.7	109.969	0
160625	Ammonium succinate			C4H12N2O4	C(CC(=O)[O-])C(=O)[O-].[NH4+].[NH4+]	NHJPVZLSLOHJDM-UHFFFAOYSA-N	Yes	NA	152.08	0
61485	UNII-LUX2X1H1IC			FeH4NO8S2	[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3]	XGGLLRJQCZROSE-UHFFFAOYSA-K	Yes	NA	265.873	0
165457	6402-23-9	D01248		C18H23N3O5	CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N.CC(C(=O)O)O.O	NYEPHMYJRNWPLA-UHFFFAOYSA-N	Yes	NA	361.164	0
498030	Aluminum oxalate			C6AlO12-3	C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Al+3]	GGIGFRDJXUTIDU-UHFFFAOYSA-H	Yes	NA	290.921	-3
16805	Bisexovister			C25H38O4	CCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4OC(=O)CC)C)C	ZDDFOEZPFDWEQS-YMKPZFJOSA-N	No	5.6	402.277	0
161632	ticarcillin sodium			C15H14N2Na2O6S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	ZBBCUBMBMZNEME-JKBWWGIOSA-L	Yes	NA	428.009	0
60796	118949-22-7			C16H13ClN6	CN1C2=C(C=CC(=C2)C(C3=CC=C(C=C3)Cl)N4C=NC=N4)N=N1	XLMPPFTZALNBFS-UHFFFAOYSA-N	No	3.1	324.089	0
10731	anthracen-9-ol			C14H10O	C1=CC=C2C(=C1)C=C3C=CC=CC3=C2O	AUKRYONWZHRJRE-UHFFFAOYSA-N	No	4.2	194.073	0
48040	Encainide hydrochloride	D03991		C22H29ClN2O2	CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC.Cl	OJIIZIWOLTYOBS-UHFFFAOYSA-N	Yes	NA	388.192	0
3994	m344			C16H25N3O3	CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO	MXWDSZWTBOCWBK-UHFFFAOYSA-N	No	1.7	307.19	0
183134	L-158809			C24H23N7	CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N=C(C=C2C)C	YFWXFHNZGKNDBC-UHFFFAOYSA-N	No	4.7	409.201	0
90763	Prolixana			C16H24N4O4	CCCC1C(=O)N2C3=C(C=CC(=C3)C)N=C(N2C1=O)N(C)C.O.O	LLMGYOJUHDRDFJ-UHFFFAOYSA-N	Yes	NA	336.18	0
72025	Fomidacillin			C24H28N6O10S	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC(=C(C=C2)O)O)C(=O)NC3(C4N(C3=O)C(C(S4)(C)C)C(=O)O)NC=O	BLHZPPIRNRDRSC-HSDAMQNGSA-N	No	0.1	592.159	0
16567	Ethyl diatrizoate			C13H13I3N2O4	CCOC(=O)C1=C(C(=C(C(=C1I)NC(=O)C)I)NC(=O)C)I	OBISGMNJKBVZBT-UHFFFAOYSA-N	No	2.4	641.801	0
178000	AC1L433K			C38H54N6O2	CC1CC2C3CCC4CC(=O)C=CC4(C3=CCC2(C1C(=O)CN5CCNCC5C6=CC(=NC(=N6)N7CCCC7)N8CCCC8)C)C	XJKDZKQCLJIYNZ-UVBXRMJNSA-N	No	5.3	626.431	0
200954	Phencyclidine hydrobromide			C17H26BrN	C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3.Br	NIWLZFCGPBHMQN-UHFFFAOYSA-N	Yes	NA	323.125	0
197619	3-Ohecn			C19H29NO	CC12CCC3C4CCC(CC4CCC3C1CCC2C#N)O	JAGRUIBFFLIBNA-NBSGIVTRSA-N	No	4.5	287.225	0
197066	Tripelennamine citrate	D06246		C22H29N3O7	CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	GGRBYIUPUOYRLQ-UHFFFAOYSA-N	Yes	NA	447.201	0
62314	fumonisin b1			C34H59NO15	CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	UVBUBMSSQKOIBE-ZWKVXHQASA-N	No	-0.5	721.388	0
102015	Cholesteryl caprylate			C35H60O2	CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	SKLBBRQPVZDTNM-SJTWHRLHSA-N	No	12.1	512.459	0
129796	rac-Modipafant			C34H29ClN6O3	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)N5C(=NC6=C5C=CN=C6)C	ODRYSCQFUGFOSU-UHFFFAOYSA-N	No	5.6	604.199	0
124513	meta-Nitrophenyl 3-piperidinecarboxylate			C12H14N2O4	C1CC(CNC1)C(=O)OC2=CC=CC(=C2)[N+](=O)[O-]	MUVROTJILUATRW-UHFFFAOYSA-N	No	1.5	250.095	0
222548	Aldrex			C12H8Cl6	C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl	QBYJBZPUGVGKQQ-SEIHLVFNSA-N	No	4.5	363.873	0
441337	922491-06-3			C20H32BrNO4	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]	KEWHKYJURDBRMN-UHFFFAOYSA-M	Yes	NA	429.151	0
151371	Norfluoxetine hydrochloride			C16H17ClF3NO	C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F.Cl	GMTWWEPBGGXBTO-UHFFFAOYSA-N	Yes	NA	331.095	0
120636	Lobeline sulfate	D08138		C44H56N2O8S	CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O.CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O.OS(=O)(=O)O	GRZMOSSVIPFGFF-GNJLJDPWSA-N	Yes	NA	772.376	0
233333	Asarinin			C20H18O6	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	PEYUIKBAABKQKQ-XIDAIZRNSA-N	No	2.7	354.11	0
107335	4760-53-6			C14H11ClN2	C1=CC=C(C=C1)C(C#N)C2=C(C=C(C=C2)N)Cl	ISOPQUKKXCXJIJ-UHFFFAOYSA-N	No	3.2	242.061	0
439551	Gibberellin A3	C01699	HMDB0003559	C19H22O6	CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O	IXORZMNAPKEEDV-QTWFBFKQSA-N	No	0.2	346.142	0
30200	Manganous chloride dihydrate			Cl2H4MnO2	O.O.[Cl-].[Cl-].[Mn+2]	BEYCFZBNRLPHEP-UHFFFAOYSA-L	Yes	NA	160.897	0
92161	Tocotrienol, alpha			C29H44O2	CC1=C(C(=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O	RZFHLOLGZPDCHJ-UHFFFAOYSA-N	No	9.3	424.334	0
108131	Bio1_000279			C18H30O6	CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O	DNKGWNLXBRCUCF-HCVDEJBSSA-N	No	0.7	342.204	0
11078	Propoxycaine hydrochloride	D02099		C16H27ClN2O3	CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC.Cl	GITPCGSPKUQZTE-UHFFFAOYSA-N	Yes	NA	330.171	0
135539	73630-23-6			C26H23K4N3O10	CC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCC2=NC3=C(C=C(C=C3C=C2)OC)N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+]	XAGUNWDMROKIFJ-UHFFFAOYSA-J	Yes	NA	692.993	0
443404	(-)-metazocine	C11789		C15H21NO	CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O	YGSVZRIZCHZUHB-COLVAYQJSA-N	No	1.8	231.162	0
441406	hydrocortisone sodium phosphate	D00977		C21H29Na2O8P	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]	RYJIRNNXCHOUTQ-OJJGEMKLSA-L	Yes	NA	486.14	0
29622	3-CHLORO-4-HYDROXY-5-METHOXYBENZALDEHYDE			C8H7ClO3	COC1=C(C(=CC(=C1)C=O)Cl)O	ONIVKFDMLVBDRK-UHFFFAOYSA-N	No	1.6	186.008	0
173165	Coproporphyrin III			C36H40Cl2N4O8	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O.Cl.Cl	IXBATLQJODMDEH-UHFFFAOYSA-N	Yes	NA	726.222	0
123792	myelopeptides			C35H48N6O8	CC(C)CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC3=CC=CC=C3)N	GJQDTIRGBUXHLF-PKNHJBQWSA-N	No	-0.5	680.353	0
22173	4-(dimethylamino)phenol hydrochloride	D07852		C8H12ClNO	CN(C)C1=CC=C(C=C1)O.Cl	FGBQWWREKHAJIX-UHFFFAOYSA-N	Yes	NA	173.061	0
62731	Aluminum nitrilotriacetate			C6H6AlNO6	C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Al+3]	MWDVELXMWRAEHV-UHFFFAOYSA-K	Yes	NA	215.001	0
164911	Tetraphenylphosphonium chloride			C24H20ClP	C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]	WAGFXJQAIZNSEQ-UHFFFAOYSA-M	Yes	NA	374.099	0
159263	Euchrysine 3RX			C17H20Cl3N3Zn	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C.Cl.[Cl-].[Cl-].[Zn+2]	VADJQOXWNSPOQA-UHFFFAOYSA-L	Yes	NA	435.001	0
68404	Magnesium diformate			C2H2MgO4	C(=O)[O-].C(=O)[O-].[Mg+2]	GMDNUWQNDQDBNQ-UHFFFAOYSA-L	Yes	NA	113.98	0
165200	1-Methyllysergic acid diethylamide			C21H27N3O	CCN(CC)C(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C	VQZYKSWQIQANKB-DNVCBOLYSA-N	No	2.9	337.215	0
166979	Calcium selenate			CaO4Se	[O-][Se](=O)(=O)[O-].[Ca+2]	VNTFOCYJYSPBMJ-UHFFFAOYSA-L	Yes	NA	183.859	0
452977	(-)-Scopolamine			C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-YXPYLGEYSA-N	No	0.9	303.147	0
467521	(D-Ala1)-Peptide T			C35H55N9O16	CC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(C)N)O	IWHCAJPPWOMXNW-ZESMOPTKSA-N	No	-8.6	857.377	0
122184	Sch-34826			C27H34N2O7	CC1(OCC(O1)COC(=O)C(CC2=CC=CC=C2)NC(CC3=CC=CC=C3)C(=O)NCCC(=O)O)C	GWLFRMJMKXSMSR-KOENEWCDSA-N	No	0.5	498.237	0
122152	UNII-99J2XUF1JT			C16H24GdN4NaO8	C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Gd+3]	VIFBVOSDYUIKIK-UHFFFAOYSA-J	Yes	NA	581.073	0
14992	1420-04-8			C15H15Cl2N3O5	C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N	XYCDHXSQODHSLG-UHFFFAOYSA-N	Yes	NA	387.039	0
88124	Amsacrine lactate			C24H25N3O6S	CC(C(=O)O)O.COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42	NYGZSXVEKMITFN-UHFFFAOYSA-N	Yes	NA	483.146	0
165104	3-[(2,2-Dichlorovinyl)thio]-L-alanine			C5H7Cl2NO2S	C(C(C(=O)O)N)SC=C(Cl)Cl	HTUPGSGHOGPTAF-VKHMYHEASA-N	No	-1.1	214.957	0
442461	(-)-3-Carene	C09839	"HMDB0034697;HMDB0035087"	C10H16	CC1=CCC2C(C1)C2(C)C	BQOFWKZOCNGFEC-DTWKUNHWSA-N	No	2.8	136.125	0
168213	beta-Isosparteine			C15H26N2	C1CCN2CC3CC(C2C1)CN4C3CCCC4	SLRCCWJSBJZJBV-AJNGGQMLSA-N	No	2.5	234.21	0
154494	IDAZOXAN HYDROCHLORIDE			C11H13ClN2O2	C1CN=C(N1)C2COC3=CC=CC=C3O2.Cl	MYUBYOVCLMEAOH-UHFFFAOYSA-N	Yes	NA	240.067	0
92088	Cefprozil monohydrate			C18H21N3O6S	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O	ALYUMNAHLSSTOU-PFBPGKLMSA-N	Yes	NA	407.115	0
101497	5-Fluoro-4-hydroxypyrimidine			C4H3FN2O	C1=C(C(=O)NC=N1)F	NBAHQCCWEKHGTD-UHFFFAOYSA-N	No	-0.4	114.023	0
65230	UNII-GF4QL1R87H			C30H34N2O5	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.CC(=O)[O-]	RWYDZCISLBOUMH-UHFFFAOYSA-N	Yes	NA	502.247	0
8426	3-Amino-4-methoxybenzanilide			C14H14N2O2	COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)N	LHMQDVIHBXWNII-UHFFFAOYSA-N	No	2	242.106	0
26259	TETRATHIONIC ACID	C02084		H2O6S4	OS(=O)(=O)SSS(=O)(=O)O	HPQYKCJIWQFJMS-UHFFFAOYSA-N	No	-0.9	225.873	0
164221	126453-94-9			C11H19ClN2O4S3	CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N.Cl	VYZDSLFBCSLIEA-UHFFFAOYSA-N	Yes	NA	374.02	0
123894	GYKI 14238			C30H40N6O6S	CSCCC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)N	UIRWGVLTPPSGEN-NDBXHCKUSA-N	No	1	612.273	0
53744	9-Oxoacridan-10-acetamide			C15H12N2O2	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)N	CEJPYXDXMICXLJ-UHFFFAOYSA-N	No	2.1	252.09	0
10491	Perfluorooctyl iodide			C8F17I	C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	KWXGJTSJUKTDQU-UHFFFAOYSA-N	No	6.8	545.877	0
165075	Tetrabutylammonium hexafluorophosphate			C16H36F6NP	CCCC[N+](CCCC)(CCCC)CCCC.F[P-](F)(F)(F)(F)F	BKBKEFQIOUYLBC-UHFFFAOYSA-N	Yes	NA	387.249	0
159282	Triammonium orthophosphate			H12N3O4P	[NH4+].[NH4+].[NH4+].[O-]P(=O)([O-])[O-]	ZRIUUUJAJJNDSS-UHFFFAOYSA-N	Yes	NA	149.057	0
161816	Ikshusterol			C29H50O2	CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C	SXJVFYZNUGGHRG-GDDJFQTCSA-N	No	8.2	430.381	0
148673	Amsacrine hydrochloride			C21H20ClN3O3S	COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42.Cl	WDISRLXRMMTXEV-UHFFFAOYSA-N	Yes	NA	429.091	0
457825	Isotetrandrine			C38H42N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	WVTKBKWTSCPRNU-XZWHSSHBSA-N	No	6.4	622.304	0
13807	RHODAMINE 6G			C28H30N2O3	CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C	IWWWBRIIGAXLCJ-UHFFFAOYSA-N	No	5.1	442.226	0
443600	actinonin	C12056		C19H35N3O5	CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO	XJLATMLVMSFZBN-VYDXJSESSA-N	No	1.5	385.258	0
430147	Vomitoxin		HMDB0036156	C15H20O6	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO	LINOMUASTDIRTM-UHFFFAOYSA-N	No	-0.7	296.126	0
43116	vindesine sulfate	D01769		C43H57N5O11S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O	COFJBSXICYYSKG-FJFFLIEUSA-N	Yes	NA	851.378	0
129935	Antibiotic CGP 31608			C9H12N2O4S	CC(C1C2N(C1=O)C(=C(S2)CN)C(=O)O)O	RXCNILVLOHRALM-UWBRJAPDSA-N	No	-3.3	244.052	0
5631	U-73122			C29H40N2O3	CC12CCC3C(C1CCC2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC	LUFAORPFSVMJIW-UHFFFAOYSA-N	No	4	464.304	0
423553	41575-93-3			C5H12N2O4Pt	CCC(C(=O)O)C(=O)O.[NH2-].[NH2-].[Pt+2]	KVBSMDSVHVWBDB-UHFFFAOYSA-N	Yes	NA	359.044	0
60791	tnp 470			C19H28ClNO6	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC(=O)CCl)OC)C	MSHZHSPISPJWHW-UHFFFAOYSA-N	No	2.5	401.161	0
159661	Ammonium laurate			C12H27NO2	CCCCCCCCCCCC(=O)[O-].[NH4+]	VJCJAQSLASCYAW-UHFFFAOYSA-N	Yes	NA	217.204	0
171330	Triethylamine sulfate			C6H17NO4S	CCN(CC)CC.OS(=O)(=O)O	JNONJXMVMJSMTC-UHFFFAOYSA-N	Yes	NA	199.088	0
234096	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-UHFFFAOYSA-N	No	5.7	414.313	0
69023	Copper(I) acetate			C2H3CuO2	CC(=O)[O-].[Cu+]	RFKZUAOAYVHBOY-UHFFFAOYSA-M	Yes	NA	121.943	0
472202	2'-Deoxycoformycin			C11H16N4O4	C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O	FPVKHBSQESCIEP-VCWZQCKKSA-N	No	-2.1	268.117	0
6297	TRYPAN BLUE			C34H28N6O14S4	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O	ZBNARPCCDMHDDV-UHFFFAOYSA-N	No	4.4	872.055	0
234907	Isohexestrol			C18H22O2	CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O	PBBGSZCBWVPOOL-ROUUACIJSA-N	No	5.2	270.162	0
1991	Acetyl-pepstatin			C31H57N5O9	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C)O	WKYBEGDEGRCZNF-UHFFFAOYSA-N	No	1.7	643.416	0
71400	Loxapine hydrochloride	D08148		C18H19Cl2N3O	CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl.Cl	JSXBVMKACNEMKY-UHFFFAOYSA-N	Yes	NA	363.091	0
31407	DOCUSATE CALCIUM	D03885		C40H74CaO14S2	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Ca+2]	DWKPZOZZBLWFJX-UHFFFAOYSA-L	Yes	NA	882.415	0
60933	Cidofovir dihydrate	D00273		C8H18N3O8P	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O.O.O	FPKARFMSZDBYQF-ILKKLZGPSA-N	Yes	NA	315.083	0
114800	Methylarsonate			CH3AsO3-2	C[As](=O)([O-])[O-]	QYPPRTNMGCREIM-UHFFFAOYSA-L	No	NA	137.93	-2
124108	Amantadine Sulfate			C20H36N2O4S	C1C2CC3CC1CC(C2)(C3)N.C1C2CC3CC1CC(C2)(C3)N.OS(=O)(=O)O	MYWTWSQFJLXGGQ-UHFFFAOYSA-N	Yes	NA	400.24	0
60767	ENADOLINE HYDROCHLORIDE	D06395		C24H33ClN2O3	CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4.Cl	ZVVAINSYJGRDTR-TYLGTTGKSA-N	Yes	NA	432.218	0
104962	3-Pentenoic acid,2-amino-4-methyl-5-phosphono-			C6H12NO5P	CC(=CC(C(=O)O)N)CP(=O)(O)O	BDYHNCZIGYIOGJ-UHFFFAOYSA-N	No	-4.1	209.045	0
169370	AMINOPTERIN SODIUM	D02527		C19H18N8Na2O5	C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=NC(=N3)N)N.[Na+].[Na+]	USOUFAHHWNKDJC-LTCKWSDVSA-L	Yes	NA	484.12	0
18292	Cmp-nana			C20H31N4O16P	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O	TXCIAUNLDRJGJZ-HAOOPCFNSA-N	No	-6.7	614.147	0
2436	BRL 37344 sodium			C19H21ClNNaO4	CC(CC1=CC=C(C=C1)OCC(=O)[O-])NCC(C2=CC(=CC=C2)Cl)O.[Na+]	SNJIJYKMYQRHRC-UHFFFAOYSA-M	Yes	NA	385.106	0
320760	Cyclohexaamylose			C36H60O30	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O	HFHDHCJBZVLPGP-UHFFFAOYSA-N	No	-12.9	972.317	0
308141	aclarubicin			C42H53NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O	USZYSDMBJDPRIF-XCKHQVGJSA-N	No	3.8	811.342	0
443366	Epibatidine	C11690		C11H13ClN2	C1CC2C(CC1N2)C3=CN=C(C=C3)Cl	NLPRAJRHRHZCQQ-XVBQNVSMSA-N	No	2.2	208.077	0
440908	NIVALENOL	C06080	HMDB0004304	C15H20O7	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO	UKOTXHQERFPCBU-YQPARWETSA-N	No	-1.7	312.121	0
441081	veratridine	C06544		C36H51NO11	CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O	FVECELJHCSPHKY-UIHGVQCZSA-N	No	1	673.346	0
1683	MDL 72222			C15H17Cl2NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl	MNJNPLVXBISNSX-UHFFFAOYSA-N	No	4.2	313.064	0
123795	Deltorphin-II			C38H54N8O10	CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	NUNBRHVOPFWRRG-MPNDMYOWSA-N	No	-1.3	782.396	0
150184	7259-44-1			C11H9ClN2	C1=CC=C2C(=C1)C3=C(N2)C=NC=C3.Cl	NEECSQBLLQEFLK-UHFFFAOYSA-N	Yes	NA	204.045	0
231345	(1r,3r)-1-aminocyclopentane-1,3-dicarboxylic acid			C7H11NO4	C1CC(CC1C(=O)O)(C(=O)O)N	YFYNOWXBIBKGHB-CLZZGJSISA-N	No	-3.2	173.069	0
86470	N-Methyldopamine hydrochloride			C9H14ClNO2	CNCCC1=CC(=C(C=C1)O)O.Cl	JCDRZCWRRLKLTB-UHFFFAOYSA-N	Yes	NA	203.071	0
71951	SKF 92657			C17H27Cl2N5O2	CC(C)(C)NCC(COC1=CC=CC=C1C2=NN=C(C=C2)NN)O.Cl.Cl	JXYMAOJZCNBDTB-UHFFFAOYSA-N	Yes	NA	403.154	0
2933	D-erythro-Eritadenine		HMDB0029895	C9H11N5O4	C1=NC2=C(C(=N1)N)N=CN2CC(C(C(=O)O)O)O	LIEMBEWXEZJEEZ-UHFFFAOYSA-N	No	-1.8	253.081	0
175775	nafagrel hydrochloride			C15H17ClN2O2	C1CC2=C(CC1CN3C=CN=C3)C=CC(=C2)C(=O)O.Cl	DRWRJLPMUWWEHY-UHFFFAOYSA-N	Yes	NA	292.098	0
67803	Tetramethylammonium fluoride			C4H12FN	C[N+](C)(C)C.[F-]	GTDKXDWWMOMSFL-UHFFFAOYSA-M	Yes	NA	93.095	0
38010	PENBUTOLOL SULFATE	D00602		C36H60N2O8S	CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O.OS(=O)(=O)O	FEDSNBHHWZEYTP-ZFQYHYQMSA-N	Yes	NA	680.407	0
222547	dieldrin			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-YITDPULNSA-N	No	3.7	379.868	0
132970	17-(3-Pyridyl)-5,16-androstadien-3beta-acetate			C26H33NO2	CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4C5=CN=CC=C5)C)C	UVIQSJCZCSLXRZ-HMMZIKKISA-N	No	5.2	391.251	0
151402	Sodium carbonate decahydrate	D01780		CH20Na2O13	C(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.[Na+].[Na+]	XYQRXRFVKUPBQN-UHFFFAOYSA-L	Yes	NA	286.07	0
4701	1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid			C31H32N4O3	CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C	YSTVFDAKLDMYCR-UHFFFAOYSA-N	No	4.4	508.247	0
162265	(-)-NORPSEUDOEPHEDRINE			C9H13NO	CC(C(C1=CC=CC=C1)O)N	DLNKOYKMWOXYQA-APPZFPTMSA-N	No	0.8	151.1	0
24439	TRIMAGNESIUM PHOSPHATE			Mg3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Mg+2].[Mg+2].[Mg+2]	GVALZJMUIHGIMD-UHFFFAOYSA-H	Yes	NA	261.862	0
122289	Coenzyme A, octanoyl-			C29H50N7O17P3S	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	KQMZYOXOBSXMII-PJASCIKHSA-N	No	-2.6	893.22	0
92612	Melamine phosphate			C3H9N6O4P	C1(=NC(=NC(=N1)N)N)N.OP(=O)(O)O	XFZRQAZGUOTJCS-UHFFFAOYSA-N	Yes	NA	224.042	0
169569	34156-56-4	D02267		CH12Na3O11P	C(=O)([O-])P(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+]	ILRVASBWNRYBFD-UHFFFAOYSA-K	Yes	NA	299.981	0
62667	7784-24-9	D01724		AlH24KO20S2	O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+]	GNHOJBNSNUXZQA-UHFFFAOYSA-J	Yes	NA	473.975	0
18099	5-BROMOVANILLIN			C8H7BrO3	COC1=C(C(=CC(=C1)C=O)Br)O	KLSHZDPXXKAHIJ-UHFFFAOYSA-N	No	1.7	229.958	0
446111	hygromycin b			C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-ZFRPBUAQSA-N	No	-6.6	527.233	0
149790	(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol			C14H23N5O	CCCCCCC(C(C)O)N1C=NC2=C1N=CN=C2N	IOSAAWHGJUZBOG-WDEREUQCSA-N	No	2.6	277.19	0
440785	1856-98-0			C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	KDCCOOGTVSRCHX-UHFFFAOYSA-N	No	1.6	590.31	0
317505	IBOGAINE			C20H26N2O	CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC	HSIBGVUMFOSJPD-JRCPBQNDSA-N	No	3.9	310.205	0
452261	Genaconazole			C13H15F2N3O3S	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)S(=O)(=O)C	HFGZFHCWKKQGIS-NOZJJQNGSA-N	No	0.6	331.08	0
203055	Sodium tetrathionate dihydrate			H4Na2O8S4	O.O.[O-]S(=O)(=O)SSS(=O)(=O)[O-].[Na+].[Na+]	HAEPBEMBOAIUPN-UHFFFAOYSA-L	Yes	NA	305.858	0
121872	Sch 39370			C22H26N2O6	C1=CC=C(C=C1)CCC(C(=O)O)NC(CC2=CC=CC=C2)C(=O)NCC(C(=O)O)O	QAQRHURCJWHRJU-XBMUEBEBSA-N	No	-0.3	414.179	0
446313	126411-39-0	C15628		C24H42O7P2	CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC	YQLJDECYQDRSBI-UHFFFAOYSA-N	No	5.2	504.241	0
129922	107655-65-2			C27H46O3	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	BQMSKLCEWBSPPY-BXGICBJUSA-N	No	5.7	418.345	0
22988	MANGANESE GLUCONATE			C12H22MnO14	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Mn+2]	OXHQNTSSPHKCPB-IYEMJOQQSA-L	Yes	NA	445.039	0
441414	Metaraminol bitartrate	D01019		C13H19NO8	CC(C(C1=CC(=CC=C1)O)O)N.C(C(C(=O)O)O)(C(=O)O)O	VENXSELNXQXCNT-IJYXXVHRSA-N	Yes	NA	317.111	0
166551	Arbutamine hydrochloride	D02976		C18H24ClNO4	C1=CC(=CC=C1CCCCNCC(C2=CC(=C(C=C2)O)O)O)O.Cl	ATBUNPBAFFCFKY-FERBBOLQSA-N	Yes	NA	353.139	0
122047	2-Aza-DL-tyrosine			C8H10N2O3	C1=CC(=NC=C1O)CC(C(=O)O)N	YOZSEGPJAXTSFZ-UHFFFAOYSA-N	No	-2.8	182.069	0
61460	10048-95-0			AsH15Na2O11	O.O.O.O.O.O.O.O[As](=O)([O-])[O-].[Na+].[Na+]	KOLXPEJIBITWIQ-UHFFFAOYSA-L	Yes	NA	311.963	0
215482	35764-54-6			C12H15ClN2O	COC1=CC2=C(C=C1)NC3=C2CCNC3.Cl	KRMJEIDSHZEQHJ-UHFFFAOYSA-N	Yes	NA	238.087	0
124094	Garenoxacin mesylate			C24H24F2N2O7S	CC1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F.CS(=O)(=O)O	UPHLDCUEQOTSAD-RFVHGSKJSA-N	Yes	NA	522.127	0
33254	Minaprine dihydrochloride	D05040		C17H24Cl2N4O	CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3.Cl.Cl	GNUCGROXDZMCJI-UHFFFAOYSA-N	Yes	NA	370.133	0
83095	Glycylglycine hydrochloride			C4H9ClN2O3	C(C(=O)NCC(=O)O)N.Cl	YHBAZQDEMYQPJL-UHFFFAOYSA-N	Yes	NA	168.03	0
2344	3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane			C21H25NO	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	GIJXKZJWITVLHI-UHFFFAOYSA-N	No	4.5	307.194	0
52640	LTD4 (Leukotriene D4)			C25H40N2O6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N	YEESKJGWJFYOOK-JTGIGXABSA-N	No	1.4	496.261	0
115268	Diquat dibromide monohydrate			C12H14Br2N2O	C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.O.[Br-].[Br-]	KLJOSQAQZMLLMB-UHFFFAOYSA-L	Yes	NA	361.945	0
3908	11-trans Leukotriene D4			C25H40N2O6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N	YEESKJGWJFYOOK-UHFFFAOYSA-N	No	1.4	496.261	0
13582	Dodecylammonium chloride			C12H28ClN	CCCCCCCCCCCC[NH3+].[Cl-]	TWFQJFPTTMIETC-UHFFFAOYSA-N	Yes	NA	221.191	0
65310	25086-15-1			C9H14O4	CC(=C)C(=O)O.CC(=C)C(=O)OC	IWVKTOUOPHGZRX-UHFFFAOYSA-N	Yes	NA	186.089	0
57300	DROLOXIFENE CITRATE			C32H37NO9	CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC(=CC=C2)O)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	GTJXPMSTODOYNP-UHFFFAOYSA-N	Yes	NA	579.247	0
130040	N-Ethylhomocholine			C7H18NO+	CC[N+](C)(C)CCCO	DLPPMKSHLIOSFX-UHFFFAOYSA-N	No	0.3	132.139	1
33440	Calcium glycolate			C4H6CaO6	C(C(=O)[O-])O.C(C(=O)[O-])O.[Ca+2]	CHRHZFQUDFAQEQ-UHFFFAOYSA-L	Yes	NA	189.979	0
168963	Iron oxalate			C6Fe2O12	C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Fe+3].[Fe+3]	VEPSWGHMGZQCIN-UHFFFAOYSA-H	Yes	NA	375.809	0
165582	7240-15-5			C29H50O	CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C	FYHRVINOXYETMN-LCHSQBAESA-N	No	8.8	414.386	0
5026	propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate			C17H18N4O5	CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC3=NON=C32)C(=O)OC(C)C	LYFZEFDZKPJBJK-UHFFFAOYSA-N	No	4.3	358.128	0
389018	Ferutinine			C22H30O4	CC1=CCC2(CCC(C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C	CYSHNJQMYORNJI-NZUHHQEFSA-N	No	4.5	358.214	0
123974	AC1L3XNJ			C10H22Cl2N2O4Pt	CC(=O)[O-].CC(=O)[O-].C1CCC(CC1)N.N.[Cl-].[Cl-].[Pt+4]	CKNPWBAXEKSCRG-UHFFFAOYSA-J	Yes	NA	499.06	0
161901	calcium beta-alaninate			C6H12CaN2O4	C(CN)C(=O)[O-].C(CN)C(=O)[O-].[Ca+2]	QRTVQUYKMVAQBJ-UHFFFAOYSA-L	Yes	NA	216.042	0
215372	Isometamidium methanesulfonate			C29H29N7O3S	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N.CS(=O)(=O)[O-]	SNMWNEQGAIYVQF-UHFFFAOYSA-N	Yes	NA	555.205	0
161999	8-Aminohexylamino cAMP			C16H26N7O6P	CCCCCN(CC1=NC2=C(N1C3C(C4C(O3)COP(=O)(O4)O)O)N=CN=C2N)N	MTPSJZOUBIGSHY-RVXWVPLUSA-N	No	-3.9	443.168	0
316857	55102-43-7			C14H20ClN3O9	CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)NC(=O)N(CCCl)N=O	QMJJEUBKQJZIGH-UHFFFAOYSA-N	No	1.1	409.089	0
130573	Tetrapropylporphycene			C32H38N4	CCCC1=CC2=NC1=CC=C3C(=CC(=N3)C4=CC(=C(N4)C=CC5=C(C=C2N5)CCC)CCC)CCC	ZEFQLGNXBCJBCI-UHFFFAOYSA-N	No	8.4	478.31	0
94482	Hexose diphosphate			C6H11Na3O12P2	C(C(C(C(C(=O)COP(=O)(O)[O-])O)O)O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]	CEHGLSKJDFICTB-PWVOXRODSA-K	Yes	NA	405.942	0
37460	BUTACLAMOL HYDROCHLORIDE	D02641		C25H32ClNO	CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O.Cl	QZRUMKUMFJJARD-OMMJFLKZSA-N	Yes	NA	397.217	0
6246	69-44-3			C20H24Cl3N3O	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.Cl.Cl	ROEBJVHPINPMKL-UHFFFAOYSA-N	Yes	NA	427.098	0
2415	BML-190			C23H23ClN2O4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N4CCOCC4	BJSDNVVWJYDOLK-UHFFFAOYSA-N	No	3.8	426.135	0
160977	Bismuth tetroxide			Bi2O3	[O-2].[O-2].[O-2].[Bi+3].[Bi+3]	TYIXMATWDRGMPF-UHFFFAOYSA-N	Yes	NA	465.946	0
72619	Sanguinarine nitrate			C20H14N2O7	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6.[N+](=O)([O-])[O-]	RBKBIPRGKKUAFZ-UHFFFAOYSA-N	Yes	NA	394.08	0
9027	3,6-DIMETHYL-3-OCTANOL			C10H22O	CCC(C)CCC(C)(CC)O	NPHCXUPGMINOPP-UHFFFAOYSA-N	No	3.3	158.167	0
25188	ACRYLATE			C3H3O2-	C=CC(=O)[O-]	NIXOWILDQLNWCW-UHFFFAOYSA-M	No	1	71.013	-1
76230	8-Methoxykynurenate	C05830	HMDB0060426	C11H9NO4	COC1=CC=CC2=C1NC(=CC2=O)C(=O)O	BXZSKDOPGDPDEG-UHFFFAOYSA-N	No	1.3	219.053	0
199956	Perazine Dihydrochloride			C20H27Cl2N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42.Cl.Cl	GLLQXJNHQBYBCR-UHFFFAOYSA-N	Yes	NA	411.13	0
103114	Hexadecyltrimethylammonium methyl sulphate			C20H45NO4S	CCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-]	OEWKLERKHURFTB-UHFFFAOYSA-M	Yes	NA	395.307	0
68700	Dexindoprofen			C17H15NO3	CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O	RJMIEHBSYVWVIN-NSHDSACASA-N	No	2.8	281.105	0
17288	Azetidine-2-carboxylic acid		HMDB0029615	C4H7NO2	C1CNC1C(=O)O	IADUEWIQBXOCDZ-UHFFFAOYSA-N	No	-2.9	101.048	0
68330	Aniline hydrobromide			C6H8BrN	C1=CC=C(C=C1)N.Br	KBPWECBBZZNAIE-UHFFFAOYSA-N	Yes	NA	172.984	0
17532	Ddms	C06638		C14H11Cl3	C1=CC(=CC=C1C(CCl)C2=CC=C(C=C2)Cl)Cl	CHBOSHOWERDCMH-UHFFFAOYSA-N	No	5.6	283.993	0
41213	UNII-XWU6J9ECZA			C2H3Na2O5P	C(C(=O)[O-])P(=O)(O)[O-].[Na+].[Na+]	JBIQZGVFCHTYBY-UHFFFAOYSA-L	Yes	NA	183.951	0
92759	Genisteine	C17418		C15H26N2	C1CCN2CC3CC(C2C1)CN4C3CCCC4	SLRCCWJSBJZJBV-BYNSBNAKSA-N	No	2.5	234.21	0
8577	AMMONIUM PICRATE			C6H6N4O7	C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].[NH4+]	PADMMUFPGNGRGI-UHFFFAOYSA-N	Yes	NA	246.024	0
123903	Inositol 1,4-diphosphate			C6H14O12P2	C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O	PELZSPZCXGTUMR-OHMVJDTGSA-N	No	-5.9	339.996	0
73334	Amperozide hydrochloride			C23H30ClF2N3O	CCNC(=O)N1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F.Cl	OEQHKNWFXHBJIT-UHFFFAOYSA-N	Yes	NA	437.205	0
82305	Disodium terephthalate			C8H4Na2O4	C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[Na+].[Na+]	VIQSRHWJEKERKR-UHFFFAOYSA-L	Yes	NA	209.99	0
162998	Oxmetidine hydrochloride	D05306		C19H23Cl2N5O3S	CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4.Cl.Cl	RBNMEHBTDUJJJM-UHFFFAOYSA-N	Yes	NA	471.09	0
148674	CI-880 methylsulfonate			C22H23N3O6S2	COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42.CS(=O)(=O)O	KIDGPIWSXHBPDH-UHFFFAOYSA-N	Yes	NA	489.103	0
61695	Pentapotassium triphosphate			K5O10P3	[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+]	ATGAWOHQWWULNK-UHFFFAOYSA-I	Yes	NA	447.689	0
190648	buflomedil pyridoxal phosphate			C25H35N2O10P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC	PFDMMTLRXJOJAK-UHFFFAOYSA-N	Yes	NA	554.203	0
171883	isepamicin sulfate			C22H43N5O16S-2	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O.[O-]S(=O)(=O)[O-]	DDXRHRXGIWOVDQ-MGAUJLSLSA-L	Yes	NA	665.243	-2
400771	Halofuginone hydrobromide	D04413		C16H18Br2ClN3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O.Br	SJUWEPZBTXEUMU-LDXVYITESA-N	Yes	NA	494.938	0
166439	BRN 1460470			C11H10ClNO2	CN1C(=O)CC(C1=O)C2=CC(=CC=C2)Cl	IJYSKHYTJAIOPY-UHFFFAOYSA-N	No	1.5	223.04	0
196480	Bis(carboxyethyl)germanium sesquioxide			C8H14Ge2O7	C(CC(=O)O)C[Ge](=O)O[Ge](=O)CCCC(=O)O	PKCYYRXPGMHIPO-UHFFFAOYSA-N	No	NA	367.917	0
171509	56329-47-6			C8H21N3O4	CC(=O)O.CC(=O)O.C(CNCCN)N	NOUQZZMWVJZXOJ-UHFFFAOYSA-N	Yes	NA	223.153	0
166541	UNII-W6E275IURX	D04783		C44H60Cl4N10O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC4=C3C2=NN4CCNCCO)NCCNCCO.C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC4=C3C2=NN4CCNCCO)NCCNCCO.O.Cl.Cl.Cl.Cl	CNQCTSLNJJVSAU-UHFFFAOYSA-N	Yes	NA	1014.327	0
125908	Dach-mida			C11H21N3O4Pt	CN(CC(=O)[O-])CC(=O)[O-].C1CCC(C(C1)N)N.[Pt+2]	AKMBKNSPZQHEEJ-UHFFFAOYSA-L	Yes	NA	454.118	0
132064	AC1L30BZ			C22H42F3O7P	CCCCCCCCCCCCCCCC(=O)OCC(COCC(F)(F)F)OP(=O)(O)OC	AZTCOMAPQRBIRM-UHFFFAOYSA-N	No	7.2	506.262	0
19822	oleandomycin			C35H61NO12	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	RZPAKFUAFGMUPI-UQXMPEMXSA-N	No	2.6	687.419	0
10651	Dihydroquinine			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-WGFDLZGGSA-N	No	3.1	326.199	0
14950	Carmine		HMDB0030658	C22H20O13	CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	DGQLVPJVXFOQEV-UHFFFAOYSA-N	No	0.5	492.09	0
220338	PIMARIC ACID	C09159		C20H30O2	CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C	MHVJRKBZMUDEEV-APQLOABGSA-N	No	5.5	302.225	0
108068	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-PWNZVWSESA-N	No	2.3	248.141	0
150563	Rb 90740			C20H22N6O	CN1CCN(CC1)C2=NC3=C(C=C2)[N+](=C(C4=NCCN34)C5=CC=CC=C5)[O-]	CKRPRSXFNWNTOW-UHFFFAOYSA-N	No	0.5	362.186	0
441853	CYMARIN	C08859		C30H44O9	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O	XQCGNURMLWFQJR-ZNDDOCHDSA-N	No	0.8	548.299	0
446495	maltotetraose			C24H42O21	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	No	-9	666.222	0
117746	26172-54-3			C4H6ClNOS	CN1C(=O)C=CS1.Cl	SJXPQSRCFCPWQQ-UHFFFAOYSA-N	Yes	NA	150.986	0
60963	dieldrin			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-UHRHITOZSA-N	No	3.7	379.868	0
230920	Isoborneol			C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-KHQFGBGNSA-N	No	2.7	154.136	0
101940	Methyltin trichloride			CH3Cl3Sn	C[Sn](Cl)(Cl)Cl	YFRLQYJXUZRYDN-UHFFFAOYSA-K	No	NA	239.832	0
2920	36011-19-5			C28H33NO7	CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)OC=CC(C1=O)(C)O)C)C	LAJXCUNOQSHRJO-UHFFFAOYSA-N	No	3.5	495.226	0
496348	Cryptotanshinone		HMDB0035220	C19H20O3	CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C	GVKKJJOMQCNPGB-UHFFFAOYSA-N	No	3.8	296.141	0
167224	Magnesium selenate			MgO4Se	[O-][Se](=O)(=O)[O-].[Mg+2]	VWCLCSQRZVBEJD-UHFFFAOYSA-L	Yes	NA	167.881	0
3066	Dihydroegotamine			C33H37N5O5	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	LUZRJRNZXALNLM-UHFFFAOYSA-N	No	2.4	583.279	0
158798	Antazoline phosphate	D02950		C17H22N3O4P	C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3.OP(=O)(O)O	DUIGUKRYYAGJAF-UHFFFAOYSA-N	Yes	NA	363.135	0
61320	Magnesium dodecanoate			C24H46MgO4	CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Mg+2]	BJZBHTNKDCBDNQ-UHFFFAOYSA-L	Yes	NA	422.325	0
123883	CHEMBL1205177			C45H53N9O11S	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C2=CC=CS2)CC(=O)O)CC(=O)N3CCN(CC3)C4=CC=CC=C4)CC(=O)O)CC5=CNC6=CC=CC=C65	HAHANBGRLRTDGL-HKJVWEGHSA-N	No	1.4	927.359	0
1010	AC1L1AJ5		HMDB0062424	C9H14N3O9P	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O	XFVULMDJZXYMSG-UHFFFAOYSA-N	No	-3.2	339.047	0
31621	Prallethrin [ISO]			C19H24O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C	SMKRKQBMYOFFMU-DRXWIORDSA-N	No	4.3	300.173	0
123954	Amfos			H6NO4P	N.OP(=O)(O)O	LFVGISIMTYGQHF-UHFFFAOYSA-N	Yes	NA	115.003	0
153761	SC 32855			C18H15Cl2N3O	C1CN(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl)C4=NCCO4	JNOGAOFNWOYRTM-UHFFFAOYSA-N	No	3	359.059	0
64769	Spectinomycin HCl			C14H25ClN2O7	CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.Cl	BIPVCOUVVAMJMZ-MTTMTQIXSA-N	Yes	NA	368.135	0
72257	3',3'-Difluoro-3'-deoxythymidine			C10H12F2N2O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)(F)F	JQMYGAWECCNTIR-RNFRBKRXSA-N	No	-1.4	262.077	0
105118	Methylenetanshinquinone			C18H14O3	CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4=C	QDFFAXSMLUUJSG-UHFFFAOYSA-N	No	3.3	278.094	0
104934	(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one			C37H50N6O2	CC12CC=C3C(C1CCC2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=CC83C	LBGLGTAQLROFTM-IVXSZDMTSA-N	No	5.5	610.4	0
148166	Temiverine			C24H35NO3	CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	DMEPDNFRHUGNPT-UHFFFAOYSA-N	No	4.8	385.262	0
57266	Eticlopride hydrochloride			C17H26Cl2N2O3	CCC1=CC(=C(C(=C1O)C(=O)NCC2CCC[NH+]2CC)OC)Cl.[Cl-]	HFJFXXDHVWLIKX-YDALLXLXSA-N	Yes	NA	376.132	0
441415	Gotensin			C17H26ClNO3	CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCCC2=O)O.[Cl-]	DNTDOBSIBZKFCP-YDALLXLXSA-N	Yes	NA	327.16	0
104911	WAY 100635 hydrochloride			C25H37Cl3N4O2	COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4.Cl.Cl.Cl	QDUDBLVWOSYWID-UHFFFAOYSA-N	Yes	NA	530.198	0
443407	Etorphine	"C11793;D07937"		C25H33NO4	CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O	CAHCBJPUTCKATP-NNFUYEGGSA-N	No	3.1	411.241	0
24683	Hormoslyr 64			C16H11Cl5O6	C1=CC(=C(C=C1Cl)Cl)OCC(=O)O.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O	WWPVVPNDJBRXMS-UHFFFAOYSA-N	Yes	NA	475.897	0
148754	EF 2			C11H6Cl4O2	C1C2C=CC1C3(C2(C(=O)C(=C(Cl)Cl)C3=O)Cl)Cl	RYXGAWJESREXQK-UHFFFAOYSA-N	No	3.3	311.909	0
126970	AC1L2R8L			C14H16ClNO	CN1C2CCC3=C(C2CCC1=O)C=CC(=C3)Cl	WQBIOEFDDDEARX-STQMWFEESA-N	No	2.6	249.092	0
119297	Iotroxic acid meglumine	D03902		C29H35I6N3O14	CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)COCCOCCOCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I	WLQIGBUDSUVJCO-WZTVWXICSA-N	Yes	NA	1410.639	0
104888	alpha-Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-CNNNLJIRSA-N	No	3.1	298.178	0
443003	Ecgonine	C10858	HMDB0006548	C9H15NO3	CN1C2CCC1C(C(C2)O)C(=O)O	PHMBVCPLDPDESM-RLXKETGRSA-N	No	-1.8	185.105	0
133271	79743-27-4			C21H36O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)OC)O)O	DHUJYNACDMVDIE-UTBUEMAESA-N	No	3.3	368.256	0
188802	UNII-08Y675ZOIT			C11H14MgN2O8	CC(=O)NC(CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)O.[Mg+2]	BQAXDBLSAIPBND-LEUCUCNGSA-L	Yes	NA	326.06	0
37051	Ethyl phenyl allophanate			C10H12N2O3	CCOC(=O)N(C1=CC=CC=C1)C(=O)N	VCGUVRCFKLUCRS-UHFFFAOYSA-N	No	1.8	208.085	0
82620	Tetramethylammonium hydroxide pentahydrate			C4H23NO6	C[N+](C)(C)C.O.O.O.O.O.[OH-]	MYXKPFMQWULLOH-UHFFFAOYSA-M	Yes	NA	181.153	0
114999	SC-41930			C28H36O7	CCCC1=C(C=CC2=C1OC(CC2)C(=O)O)OCCCOC3=C(C(=C(C=C3)C(=O)C)OC)CCC	ZVVCSBSDFGYRCB-UHFFFAOYSA-N	No	6.2	484.246	0
110973	Glyceryl tri(2-ethylhexanoate)	C20355		C27H50O6	CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC	DGSZGZSCHSQXFV-UHFFFAOYSA-N	No	8.5	470.361	0
34698	teniposide		HMDB0014587	C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-PSZSYXFXSA-N	No	1.2	656.156	0
119365	Npc-15669			C23H27NO4	CC1=CC2=C(C=C1)C3=C(C2COC(=O)NC(CC(C)C)C(=O)O)C=C(C=C3)C	SEHPSBSPFWAVPK-NRFANRHFSA-N	No	5.1	381.194	0
66386	Pentazocine lactate			C22H33NO4	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.CC(C(=O)O)O	QNLDTXPVZPRSAM-VPSGEPSNSA-N	Yes	NA	375.241	0
61805	Pyridinium perchlorate			C5H6ClNO4	C1=CC=NC=C1.OCl(=O)(=O)=O	JLKXXDAJGKKSNK-UHFFFAOYSA-N	Yes	NA	178.999	0
198284	Piribedil mesylate			C17H22N4O5S	CS(=O)(=O)O.C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4	DEZKFCIOSKCCHK-UHFFFAOYSA-N	Yes	NA	394.131	0
153921	gadodiamide	D04284		C16H26GdN5O8	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	HZHFFEYYPYZMNU-UHFFFAOYSA-K	Yes	NA	574.102	0
61578	Ammonium molybdate(VI)			H8MoN2O4	[NH4+].[NH4+].[O-][Mo](=O)(=O)[O-]	APUPEJJSWDHEBO-UHFFFAOYSA-P	Yes	NA	197.954	0
126670	97452-63-6			C25H38O2	CCCCCCC(C)(C)C1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O	MPJURNPNPDQYSY-LEWJYISDSA-N	No	8.5	370.287	0
161742	Disodium glutarate			C5H6Na2O4	C(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]	ZUDYLZOBWIAUPC-UHFFFAOYSA-L	Yes	NA	176.006	0
443	Androstane-3,17-dione			C19H28O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C	RAJWOBJTTGJROA-UHFFFAOYSA-N	No	3.6	288.209	0
213145	Butyrylcarnitine			C11H22NO4+	CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	QWYFHHGCZUCMBN-SECBINFHSA-O	No	0.6	232.155	1
369312	(-)-Perillyl alcohol	C02452		C10H16O	CC(=C)C1CCC(=CC1)CO	NDTYTMIUWGWIMO-SNVBAGLBSA-N	No	2.1	152.12	0
3435	67-45-8			C8H7N3O5	C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]	PLHJDBGFXBMTGZ-UHFFFAOYSA-N	No	-0.1	225.039	0
155772	73181-83-6			C19H20N2O4S	COC1=CC=C(C=C1)C2=C(N=C(N2)S(=O)CCO)C3=CC=C(C=C3)OC	FBTNERVLZODKEZ-UHFFFAOYSA-N	No	2	372.114	0
134834	CHEMBL41441			C22H26N2O4	COC1=CC=C(C=C1)COCC(CN2C=CN=C2)OCC3=CC=C(C=C3)OC	ZLIIQVXHJXBQEO-UHFFFAOYSA-N	No	2.6	382.189	0
161628	2,2',2''-Nitrilotriethanol citrate			C12H23NO10	C(CO)N(CCO)CCO.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	QHXBZNOJMIQGER-UHFFFAOYSA-N	Yes	NA	341.132	0
174731	Morpholinodoxorubicin			C31H36ClNO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N6CCOCC6)O.Cl	INAUWOVKEZHHDM-PEDBPRJASA-N	Yes	NA	649.193	0
126465	139261-92-0			C9H13NO3	CCN1C=CC(=O)C(=C1C(C)O)O	KICQOVVEMVVNSD-UHFFFAOYSA-N	No	0.6	183.09	0
175594	UNII-7WFB66H4LB			C8H17NO5S2	CN(CC(C(C(C(CO)O)O)O)O)C(=S)S	IBVJFULICYLKCE-BDVNFPICSA-N	No	-2.2	271.055	0
107759	Methoctramine			C36H66Cl4N4O2	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC.Cl.Cl.Cl.Cl	CDKGGOUDHGSFAF-UHFFFAOYSA-N	Yes	NA	728.391	0
79987	N,N-dimethylaniline hydrochloride			C8H12ClN	CN(C)C1=CC=CC=C1.Cl	WOAZEKPXTXCPFZ-UHFFFAOYSA-N	Yes	NA	157.066	0
31953	23491-45-4			C25H27Cl3N6O	CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O.Cl.Cl.Cl	SMNPLAKEGAEPJD-UHFFFAOYSA-N	Yes	NA	532.131	0
251910	Ecgonine			C9H15NO3	CN1C2CCC1C(C(C2)O)C(=O)O	PHMBVCPLDPDESM-UHFFFAOYSA-N	No	-1.8	185.105	0
133128	FSBA			C17H17ClFN5O7S	C1=CC(=CC=C1C(=O)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O)S(=O)(=O)F.Cl	ZUHVYHQVJYIHPN-KHXPSBENSA-N	Yes	NA	489.052	0
4818	737-86-0			C14H14N4O3	CC1=NC=C(C(=C1O)C=NNC(=O)C2=CC=NC=C2)CO	BQYIXOPJPLGCRZ-UHFFFAOYSA-N	No	-0.1	286.107	0
5828	4-Aminophenol hydrochloride			C6H8ClNO	C1=CC(=CC=C1N)O.Cl	RVGOBWDGAVAVPJ-UHFFFAOYSA-N	Yes	NA	145.029	0
230880	SPARTEINE SULFATE			C15H28N2O4S	C1CCN2CC3CC(C2C1)CN4C3CCCC4.OS(=O)(=O)O	FCEHFCFHANDXMB-UHFFFAOYSA-N	Yes	NA	332.177	0
177835	BMS 181101			C20H26Cl2FN5O	COC1=CN=CN=C1N2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)F.Cl.Cl	FSZXJSRMZRCZOD-UHFFFAOYSA-N	Yes	NA	441.15	0
456297	Isepamicin			C22H43N5O12	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O	UDIIBEDMEYAVNG-CORWDWJASA-N	No	-6.9	569.291	0
2199	GNF-Pf-4325			C14H19NO4	CC(=O)OC1C(CNC1CC2=CC=C(C=C2)OC)O	YKJYKKNCCRKFSL-UHFFFAOYSA-N	No	0.9	265.131	0
16369	2067-66-5			C100H164O	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCO	KEVPZUBEAUSPNJ-UHFFFAOYSA-N	No	36.6	1382.282	0
10572	FLUDROCORTISONE ACETATE			C23H31FO6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	SYWHXTATXSMDSB-NAMLDHCASA-N	No	1.7	422.21	0
196551	Glaucocalyxin B			C22H30O5	CC(=O)OC1C2CCC3C1(C(CC4C3(CCC(=O)C4(C)C)C)O)C(=O)C2=C	LSUXOKVMORWDLT-FFQMZICYSA-N	No	2.3	374.209	0
216220	Finrozole			C18H15FN4O	C1=CC(=CC=C1CC(C(C2=CC=C(C=C2)C#N)N3C=NC=N3)O)F	SLJZVZKQYSKYNV-UHFFFAOYSA-N	No	2.8	322.123	0
235227	RHODAMINE 6G			C28H31ClN2O3	CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl	VYXSBFYARXAAKO-UHFFFAOYSA-N	Yes	NA	478.202	0
10761	Monophosphothiamine	D08581		C12H18ClN4O4PS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.[Cl-]	GUGWNSHJDUEHNJ-UHFFFAOYSA-N	Yes	NA	380.047	0
155761	Tricosanal			C23H46O	CCCCCCCCCCCCCCCCCCCCCCC=O	IALIDHPAWNTXOK-UHFFFAOYSA-N	No	10.8	338.355	0
108116	Plutonium citrate			C6H8O7Pu	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Pu]	PJJIYBFPKSYXAP-UHFFFAOYSA-N	Yes	NA	436.091	0
134654	Stannic fluoride			F4Sn	[F-].[F-].[F-].[F-].[Sn+4]	YUOWTJMRMWQJDA-UHFFFAOYSA-J	Yes	NA	195.896	0
201412	Bergenin monohydrate			C14H18O10	COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O.O	QCWSXSAFDSGKAT-YOKSUNLASA-N	Yes	NA	346.09	0
123968	C-6 NBD Ceramide			C30H49N5O6	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O	HZIRBXILQRLFIK-UHFFFAOYSA-N	No	7.3	575.368	0
161093	1,2-Ethanediamine, phosphate			C2H11N2O4P	C(CN)N.OP(=O)(O)O	ZSFDBVJMDCMTBM-UHFFFAOYSA-N	Yes	NA	158.046	0
455149	9008-22-4		HMDB0029922	C18H32O16	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	DBTMGCOVALSLOR-UHFFFAOYSA-N	No	-5.8	504.169	0
64746	Fenoprofen calcium	C02539		C30H26CaO6	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].[Ca+2]	VHUXSAWXWSTUOD-UHFFFAOYSA-L	Yes	NA	522.136	0
152035	ESORUBICIN HYDROCHLORIDE	D04067		C27H30ClNO10	CC1CC(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N.Cl	RCFNNLSZHVHCEK-YGCMNLPTSA-N	Yes	NA	563.156	0
160082	AC1L4N0N			C33H43ClN2O2	CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O.CC(C=C(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C.Cl	BTDHBCFHSZLECI-UHFFFAOYSA-N	Yes	NA	534.301	0
66408	CCRIS 5841			C21H26O3	CC12CC(C3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O)OC	MTMZZIPTQITGCY-QHOCJJNXSA-N	No	3	326.188	0
167265	Iron(III) sulfate hydrate			Fe2H2O13S3	O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3]	VXWSFRMTBJZULV-UHFFFAOYSA-H	Yes	NA	417.736	0
1479	AC1L1BKL			C18H30O6	CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O	DNKGWNLXBRCUCF-UHFFFAOYSA-N	No	0.7	342.204	0
167628	Cystamine hydrochloride			C4H13ClN2S2	C(CSSCCN)N.Cl	NULDEVQACXJZLL-UHFFFAOYSA-N	Yes	NA	188.021	0
73362	Tubeimoside-1			C65H102O29	CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4(C6=CCC7(C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C(=O)CC(CC(=O)O2)(C)O)O)O)O)O)C)C)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O	BMCOIOWWHJTOPU-PIZJLCQLSA-N	No	-1.6	1346.651	0
122324	A-70108			C16H17NO3	C1C(OC(C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3	SUHGRZPINGKYNV-GJZGRUSLSA-N	No	1.5	271.121	0
109762	68214-04-0			C44H24Cl2N14Na6O20S6	C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=NC(=NC(=N4)NC5=CC=C(C=C5)NC6=NC(=NC(=N6)Cl)NC7=C8C(=CC(=C7)S(=O)(=O)[O-])C=C(C(=C8O)N=NC9=CC=CC=C9S(=O)(=O)[O-])S(=O)(=O)[O-])Cl)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	JCHWMQZZTLGTJZ-UHFFFAOYSA-H	Yes	NA	1467.838	0
449094	Cyclo(his-pro)			C11H14N4O2	C1CC2C(=O)NC(C(=O)N2C1)CC3=CN=CN3	NAKUGCPAQTUSBE-IUCAKERBSA-N	No	-0.4	234.112	0
20753	4-(Hydroxyamino)quinoline-1-oxide			C9H8N2O2	C1=CC=C2C(=C1)C(=NO)C=CN2O	KCGKBOFRVKLKOO-UHFFFAOYSA-N	No	1.5	176.059	0
91455	UNII-25VX64653N			C24H42O21	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O	UQZIYBXSHAGNOE-SWXGLOGKSA-N	No	-8	666.222	0
123733	802-31-3			C20H30O5	CCC=CCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	CBOMORHDRONZRN-DODZYUBVSA-N	No	2.3	350.209	0
84053	Desacetylcolchicine d-tartrate			C24H29NO11	COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)N.C(C(C(=O)O)O)(C(=O)O)O	JLRWNBXMQCGSEJ-APBURCQWSA-N	Yes	NA	507.174	0
458034	Echinomycin			C51H64N12O12S2	CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C	AUJXLBOHYWTPFV-CVLRASHMSA-N	No	2.7	1100.421	0
71393	Valoron	D06147		C17H24ClNO2	CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.Cl	MUWDJVKYGSDUSH-KALLACGZSA-N	Yes	NA	309.15	0
55472	LAVOLTIDINE SUCCINATE	D04680		C42H64N10O8	CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3.CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3.C(CC(=O)O)C(=O)O	IRLVOMNMSKSKMH-UHFFFAOYSA-N	Yes	NA	836.491	0
129316	LY 243670			C22H35NO2	CC1CN(CCC1(C)C2=CC(=CC=C2)O)CCC(C3CCCCC3)O	LVVHEFJXPXAUDD-UHFFFAOYSA-N	No	5.2	345.267	0
108126	60203-57-8			C20H30O4	CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O	UQOQENZZLBSFKO-OKZBNKHCSA-N	No	3.6	334.214	0
162083	Pentaacetyl geniposide	C11639		C27H34O15	CC(=O)OCC1C(C(C(C(O1)OC2C3C(CC=C3COC(=O)C)C(=CO2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C	LKXMXUPYWQQHNY-JPGAYEHLSA-N	No	0	598.19	0
197965	UNII-R044N53C06			C19H27NO8S	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.COS(=O)(=O)[O-]	KHMGIQHRSVLFQG-OZVSTBQFSA-M	Yes	NA	429.146	0
171458	55582-75-7			C26H38O5	CCCC(CC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)C2=CC=CC=C2	GEADEWLQJFNDLL-UEMMRPAESA-N	No	4.1	430.272	0
129059	Adtepp			C22H30N7O9PS	CC1=NC=C(C(=C1O)C=NCCSCCNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)COP(=O)(O)O	UNZWIPPZCSNPQR-CRWZYULMSA-N	No	-1.5	599.156	0
197584	Cgp-54626			C18H28Cl2NO3P	CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O	JGGVBBYJRQOPPA-BBRMVZONSA-N	No	1.1	407.118	0
72196	Lomodine			C21H32N4O8S2	CS(=O)(=O)O.CS(=O)(=O)O.C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	WRXSODAXJSKMAW-UHFFFAOYSA-N	Yes	NA	532.166	0
275784	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-CRZAWEBOSA-N	No	1.2	656.156	0
442949	CYTISINE	C10763		C11H14N2O	C1C2CNCC1C3=CC=CC(=O)N3C2	ANJTVLIZGCUXLD-IUCAKERBSA-N	No	0.2	190.111	0
275182	BERBAMINE	C09357		C37H40N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC	DFOCUWZXJBAUSQ-URLMMPGGSA-N	No	6.1	608.289	0
11070	hydrocotarnine hydrochloride	D02031		C12H18ClNO4	CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.O.Cl	ZNQOHJRIIMHFDR-UHFFFAOYSA-N	Yes	NA	275.092	0
104929	CHEMBL289498			C24H22N4O2	CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C	KDFQABSFVYLGPM-UHFFFAOYSA-N	No	3.8	398.174	0
72704	Berberrubine		HMDB0030266	C19H16NO4+	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O	GLYPKDKODVRYGP-UHFFFAOYSA-O	No	3.3	322.108	1
84429	2-(Diethylamino)ethanol hydrochloride			C6H16ClNO	CCN(CC)CCO.Cl	DBQUKJMNGUJRFI-UHFFFAOYSA-N	Yes	NA	153.092	0
335628	Mafosfamide			C15H32Cl2N3O5PS2	C1CCC(CC1)N.C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCCl	AJOJXYODECALSX-UHFFFAOYSA-N	Yes	NA	499.09	0
60842	Pobilukast			C26H34O5S	C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2C(C(C(=O)O)O)SCCC(=O)O	PZIFPMYXXCAOCC-JWQCQUIFSA-N	No	6.3	458.213	0
445393	RWJ-37947			C9H15NO10S2	CC1(OC2C3C(COC2(O1)COS(=O)(=O)N)OS(=O)(=O)O3)C	GGOAQSGCBDRTHT-JAKMQLQISA-N	No	-1.8	361.014	0
25504	Tungsten monocarbide			CW-	[C-]#[W]	OAXLZNWUNMCZSO-UHFFFAOYSA-N	No	NA	195.951	-1
4513	UNII-P41PML4GHR			C12H21N5O2S2	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C	SGXXNSQHWDMGGP-UHFFFAOYSA-N	No	1.6	331.114	0
178577	A-79175			C15H13FN2O4	CC(C#CC1=CC=C(O1)OC2=CC=C(C=C2)F)N(C(=O)N)O	OLZHFFKRBCZHHT-SNVBAGLBSA-N	No	2	304.086	0
68728	Quinelorane hydrochloride	D05677		C14H24Cl2N4	CCCN1CCCC2C1CC3=CN=C(N=C3C2)N.Cl.Cl	WDEMLQIGYYLRRX-OWVUFADGSA-N	Yes	NA	318.138	0
81718	neocuproine hydrochloride			C14H13ClN2	CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C.Cl	QUGBNSJLQDNNPK-UHFFFAOYSA-N	Yes	NA	244.077	0
95839	Treosulfan			C6H14O8S2	CS(=O)(=O)OCC(C(COS(=O)(=O)C)O)O	YCPOZVAOBBQLRI-PHDIDXHHSA-N	No	-2.2	278.013	0
442658	Schaftoside	C10181		C26H28O14	C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	MMDUKUSNQNWVET-VYUBKLCTSA-N	No	-2.2	564.148	0
441375	Paromomycin sulfate	D00868		C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-UDXJMMFXSA-N	Yes	NA	713.264	0
91439	Smilagenin	C08913	HMDB0030048	C27H44O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	GMBQZIIUCVWOCD-UQHLGXRBSA-N	No	6.5	416.329	0
442108	IBOGAINE	C09214		C20H26N2O	CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC	HSIBGVUMFOSJPD-NXWOVTFFSA-N	No	3.9	310.205	0
15386	Eunerpan			C16H23ClFNO	CC1CC[NH+](CC1)CCCC(=O)C2=CC=C(C=C2)F.[Cl-]	MQHYXXIJLKFQGY-UHFFFAOYSA-N	Yes	NA	299.145	0
156319	Etilefrin stearic acid ester			C28H49NO3	CCCCCCCCCCCCCCCCCC(=O)OC1=CC=CC(=C1)C(CNCC)O	GEAUZPBVJIUBHN-UHFFFAOYSA-N	No	9.2	447.371	0
194951	CP 71362			C51H76N8O9	CC(C)CC(CC(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)O	YHLJEWZZOJLRNJ-KSCPGKLUSA-N	No	4.5	944.574	0
180628	Teleocidin B 2			C28H41N3O2	CC(C)C1C(=O)NC(CC2=CNC3=C4C(=CC(=C23)N1C)C(CCC4(C)C=C)(C)C(C)C)CO	PEYTUVXFLCCGCC-FENHPFPBSA-N	No	6.5	451.32	0
276591	3-Hydroxyandrosta-5,7-dien-17-one			C19H26O2	CC12CCC3C(=CC=C4C3(CCC(C4)O)C)C1CCC2=O	QKVSSSWYCZWEQM-UHFFFAOYSA-N	No	2.5	286.193	0
177903	150403-88-6			C7H16ClN3O2	CC(=NCCCC(C(=O)O)N)N.Cl	JIBZSGQTCBWUKL-RGMNGODLSA-N	Yes	NA	209.093	0
88126	81660-38-0			C17H25NO6	CC(OC(=O)C(C)(C)C)OC(=O)C(C)(CC1=CC(=C(C=C1)O)O)N	IFDYIWPAJKYNTO-LKDXBUKQSA-N	No	2.5	339.168	0
169924	Calcium thioglycolate (1:1)			C2H2CaO2S	C(C(=O)[O-])[S-].[Ca+2]	QVCFQEFEMBCIOI-UHFFFAOYSA-L	Yes	NA	129.94	0
398116	CHEMBL65648			C28H39N3O2	CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC(=CC=C2)OC)N3CC(N(CC3C)CC=C)C	KQWVAUSXZDRQPZ-XXAUWVGASA-N	No	4.9	449.304	0
429016	Eldesine			C49H71N5O17S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O.C(C(C(C(C(CO)O)O)O)O)O.OS(=O)(=O)O	YNWLWZCSXNAXCM-UHFFFAOYSA-N	Yes	NA	1033.457	0
99091	Epiyangambin			C24H30O8	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	HRLFUIXSXUASEX-UHFFFAOYSA-N	No	2.9	446.194	0
162680	Dipotassium azelate			C9H14K2O4	C(CCCC(=O)[O-])CCCC(=O)[O-].[K+].[K+]	RTMGQVSGXYZVTE-UHFFFAOYSA-L	Yes	NA	264.017	0
121928	amiprilose			C14H27NO6	CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C	YXBQLONCIPUQKO-UJPOAAIJSA-N	No	-0.6	305.184	0
5689	131513-18-3			C27H26N2O3	CC1=C(C2=C3N1C(COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65	HQVHOQAKMCMIIM-UHFFFAOYSA-N	No	4.4	426.194	0
131965	Sch-42495			C20H29NO4S2	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1C)CSC(=O)C	ZVQXPUMRSJGLSF-MSOLQXFVSA-N	No	3.6	411.154	0
1401	219580-11-7			C28H41N7O3	CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C	DXCUKNQANPLTEJ-UHFFFAOYSA-N	No	4.5	523.327	0
73093	4272-74-6			C14H22Cl2N2O3S	CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCN)C(=O)CCl.Cl	YFCUZWYIPBUQBD-ZOWNYOTGSA-N	Yes	NA	368.073	0
121978	Chitintriose		HMDB0006578	C18H35N3O13	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC(C(CO)O)C(C(C=O)N)O)CO)N)O)O)O	HBAVVSYNWHLVDB-UDAFUQIYSA-N	No	-7.9	501.217	0
198510	Isepamicin disulfate			C22H47N5O20S2	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O.OS(=O)(=O)O.OS(=O)(=O)O	KENHPEYNCGCZOF-XZWSBQPUSA-N	Yes	NA	765.226	0
90008	551-68-8			C6H12O6	C(C(C(C(C(=O)CO)O)O)O)O	BJHIKXHVCXFQLS-PUFIMZNGSA-N	No	-3.2	180.063	0
108002	SB-209670			C29H28O9	CCCOC1=CC2=C(C=C1)C(C(C2C3=C(C=C(C=C3)OC)OCC(=O)O)C(=O)O)C4=CC5=C(C=C4)OCO5	UUAVCCWBNUITBB-UPRLRBBYSA-N	No	4.9	520.173	0
4208	1,6-Dibromo-1,6-dideoxyhexitol			C6H12Br2O4	C(C(C(C(C(CBr)O)O)O)O)Br	VFKZTMPDYBFSTM-UHFFFAOYSA-N	No	-0.3	307.908	0
279062	MLS000766237			C11H15N3O6	CC(=O)O.C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N	LOALESLYJVZMHL-UHFFFAOYSA-N	Yes	NA	285.096	0
71518	Metocinium iodide			C19H24INO3	C[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-]	MGEPZVLQTPNDCU-UHFFFAOYSA-M	Yes	NA	441.08	0
284240	3'-Fluorothymidine			C10H13FN2O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)F	UXCAQJAQSWSNPQ-UHFFFAOYSA-N	No	-0.3	244.086	0
129191	120555-31-9			C27H36N2O2	CCCCCC(=CC=CC(=O)NC(C)CCCC1=CN=CC=C1)C2=CC=C(C=C2)OC	HLCHRSFXEXAMLU-JOCHJYFZSA-N	No	7	420.278	0
442005	Atractylic Acid			C30H46O16S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O	FYQXODZRNSCOTR-QLKRWLHJSA-N	No	1.2	726.223	0
119212	Benzylpenicilloyl G			C22H31N3O6S	CC1(C(NC(S1)C(C(=O)NCCCCCC(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C	KJABUVRFCPPJPD-UHFFFAOYSA-N	No	-0.8	465.193	0
159427	Gadolinium(III) oxide			Gd2O3	[O-2].[O-2].[O-2].[Gd+3].[Gd+3]	CMIHHWBVHJVIGI-UHFFFAOYSA-N	Yes	NA	365.836	0
3012	diacylglycerol kinase inhibitor i			C27H26FN3OS	CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=CC=C4)C5=CC=C(C=C5)F)CC3	MFVJXLPANKSLLD-UHFFFAOYSA-N	No	5.1	459.178	0
105119	1,2-Dihydrotanshinquinone			C18H14O3	CC1=CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OC=C4C	OYOSADAKNZWZGA-UHFFFAOYSA-N	No	3.1	278.094	0
73871	Diphenyliodonium bromide			C12H10BrI	C1=CC=C(C=C1)[I+]C2=CC=CC=C2.[Br-]	LGPSGXJFQQZYMS-UHFFFAOYSA-M	Yes	NA	359.901	0
372978	ecteinascidin 743			C39H43N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	PKVRCIRHQMSYJX-XHKCZRNKSA-N	No	3.4	761.262	0
441794	GLAUCARUBIN	C08760		C25H36O10	CCC(C)(C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(C=C5C)O)O)C)OC1=O)O)O)C)O	LZKVXMYVBSNXER-YZPKDWIXSA-N	No	-0.2	496.231	0
441451	L-Hypoglycin	C08287		C7H11NO2	C=C1CC1CC(C(=O)O)N	OOJZCXFXPZGUBJ-WDSKDSINSA-N	No	-2.5	141.079	0
163761	Tafenoquine succinate	D10670		C28H34F3N3O7	CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)OC.C(CC(=O)O)C(=O)O	CQBKFGJRAOXYIP-UHFFFAOYSA-N	Yes	NA	581.235	0
12876	Diphenyliodonium nitrate			C12H10INO3	C1=CC=C(C=C1)[I+]C2=CC=CC=C2.[N+](=O)([O-])[O-]	CQZCVYWWRJDZBO-UHFFFAOYSA-N	Yes	NA	342.971	0
65211	rhodamine 6G cation			C28H31N2O3+	CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C	IWWWBRIIGAXLCJ-UHFFFAOYSA-O	No	5.1	443.233	1
67309	138-24-9			C9H14ClN	C[N+](C)(C)C1=CC=CC=C1.[Cl-]	MQAYPFVXSPHGJM-UHFFFAOYSA-M	Yes	NA	171.081	0
457831	plicamycin			C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-BGLFSJPPSA-N	No	0.6	1084.473	0
327378	BOHLMANN K2631		HMDB0035906	C15H20O2	CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C	PXOYOCNNSUAQNS-UHFFFAOYSA-N	No	3.7	232.146	0
171407	N,N'-Dimethylnitrosourea			C3H7N3O2	CN(C)C(=O)NN=O	VSMLKOBHLXAHFD-UHFFFAOYSA-N	No	-0.7	117.054	0
65684	Dicarbine			C13H18N2	CC1=CC2=C(C=C1)NC3C2CN(CC3)C	CYJQCYXRNNCURD-UHFFFAOYSA-N	No	2.3	202.147	0
160734	Ammonium perfluorononanoate			C9H4F17NO2	C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[NH4+]	ORBBVPFDROYXQS-UHFFFAOYSA-N	Yes	NA	480.997	0
439770	Ecdysterone	C02633		C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-KCJGERRASA-N	No	0.5	480.309	0
125850	Valproylcarnitine			C15H30NO4+	CCCC(CCC)C(=O)OC(CC(=O)O)C[N+](C)(C)C	FJMHZSLUVROGSY-CYBMUJFWSA-O	No	2.6	288.217	1
418553	Catharanthine			C21H24N2O2	CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	CMKFQVZJOWHHDV-UHFFFAOYSA-N	No	2.8	336.184	0
132968	Cgs-26303			C16H18N5O3P	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(C3=NNN=N3)NCP(=O)(O)O	UUMKQZVEZSXWBY-HNNXBMFYSA-N	No	-1.5	359.115	0
5581	Inolin			C19H23NO5	COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O	RGVPOXRFEPSFGH-UHFFFAOYSA-N	No	2.5	345.158	0
185620	Garcinia acid			C6H8O8	C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O	ZMJBYMUCKBYSCP-CVYQJGLWSA-N	No	-2.6	208.022	0
102011	ALGESTONE ACETOPHENIDE	"C14674;D02809"		C29H36O4	CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6	AHBKIEXBQNRDNL-BXXPAUNWSA-N	No	4.6	448.261	0
110937	Lumicolchicine			C22H25NO6	CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C=C(C4=O)OC)OC)OC)OC	VKPVZFOUXUQJMW-UHFFFAOYSA-N	No	1.3	399.168	0
191181	51390-69-3			C22H30O4	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC45CCC(=O)O5)C)O	VKQZKUPABHSTTG-YKAZEBNLSA-N	No	1.8	358.214	0
70495	1005-24-9			C7H9ClN2O	C[N+]1=CC=CC(=C1)C(=O)N.[Cl-]	BWVDQVQUNNBTLK-UHFFFAOYSA-N	Yes	NA	172.04	0
66137	Tetramethylammonium bromide			C4H12BrN	C[N+](C)(C)C.[Br-]	DDFYFBUWEBINLX-UHFFFAOYSA-M	Yes	NA	153.015	0
61639	Sodium metasilicate nonahydrate			H18Na2O12Si	O.O.O.O.O.O.O.O.O.[O-][Si](=O)[O-].[Na+].[Na+]	PHIQPXBZDGYJOG-UHFFFAOYSA-N	Yes	NA	284.036	0
2101	54673-07-3			C10H7NO3	C1=CC(=CC(=C1)O)C=C(C#N)C(=O)O	HPLNTJVXWMJLNJ-UHFFFAOYSA-N	No	1.4	189.043	0
13461	Benzyl DL-mandelate			C15H14O3	C1=CC=C(C=C1)COC(=O)C(C2=CC=CC=C2)O	JFKWZVQEMSKSBU-UHFFFAOYSA-N	No	2.7	242.094	0
173891	Morpholine, phosphate			C4H12NO5P	C1COCCN1.OP(=O)(O)O	IBYAOODMUFJKEW-UHFFFAOYSA-N	Yes	NA	185.045	0
61617	Sodium diarsenate			As2Na4O7	[O-][As](=O)([O-])O[As](=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]	RWCQXXWSKJVLJA-UHFFFAOYSA-J	Yes	NA	353.767	0
61122	ETOXERIDINE			C18H27NO4	CCOC(=O)C1(CCN(CC1)CCOCCO)C2=CC=CC=C2	KJTKYGFGPQSRRA-UHFFFAOYSA-N	No	1.6	321.194	0
60654	dolasetron		HMDB0014895	C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	UKTAZPQNNNJVKR-DBBXXEFVSA-N	No	3.4	324.147	0
128037	50468-56-9			C12H22O11	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O	DKXNBNKWCZZMJT-QMRWEYQWSA-N	No	-5	342.116	0
115397	ASI-222 dihydrate			C29H49NO9	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)N.O.O	GGAGHJPEAFYWMB-UHFFFAOYSA-N	Yes	NA	555.341	0
115248	Ergotaminine			C33H35N5O5	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C	XCGSFFUVFURLIX-BRMNWJGKSA-N	No	2	581.264	0
20825	N-Phthaloylglycine			C10H7NO4	C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)O	WQINSVOOIJDOLJ-UHFFFAOYSA-N	No	0.9	205.038	0
60682	Oxanthrazole			C21H26ClN5O4	C1=CC(=NCCCN)C2=C(C3=C(C=CC(=O)C3=C4C2=C1N(N4)CC[NH2+]CCO)O)O.[Cl-]	AWVHFDOHKFRHKQ-UHFFFAOYSA-N	Yes	NA	447.167	0
194350	Tyr-prac			C19H24N2O4	CC(=O)NC1=CC=C(C=C1)OCC(CNCCC2=CC=C(C=C2)O)O	OAKAJIISOYVWJI-UHFFFAOYSA-N	No	1.6	344.174	0
85090	15769-56-9			C6H10O7	C(=O)C(C(C(C(C(=O)O)O)O)O)O	IAJILQKETJEXLJ-KLVWXMOXSA-N	No	-2.6	194.043	0
115085	(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide			C22H33N5O5	CCCCC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)N	SEAGUNDLDLZLLQ-BZSNNMDCSA-N	No	0.1	447.248	0
185583	trans-Stilbene oxide			C14H12O	C1=CC=C(C=C1)C2C(O2)C3=CC=CC=C3	ARCJQKUWGAZPFX-ZIAGYGMSSA-N	No	2.9	196.089	0
165336	Magnesium acrylate			C6H6MgO4	C=CC(=O)[O-].C=CC(=O)[O-].[Mg+2]	DWLAVVBOGOXHNH-UHFFFAOYSA-L	Yes	NA	166.012	0
76459	Dodecylheptaglycol			C26H54O8	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO	DWHIUNMOTRUVPG-UHFFFAOYSA-N	No	4.2	494.382	0
245468	6-Dehydroestradiol	C14590		C18H22O2	CC12CCC3C(C1CCC2O)C=CC4=C3C=CC(=C4)O	VVLCELUSWGWMSW-ZBRFXRBCSA-N	No	3.7	270.162	0
153503	AC1L4AHJ			C44H36MnN8+4	CN1C=CC(=C2C3=NC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=C[N+](=CC=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=C[N+](=CC=C9)C)C=C3)C=C1.[Mn+2]	PRZBRMHXDVOWDL-UHFFFAOYSA-N	Yes	NA	731.244	4
123971	3-Mehis-trh			C17H24N6O4	CN1C=NC=C1CC(C(=O)N2CCCC2C(=O)NC(=O)C3CCC(=O)N3)N	QQOVFOJJOXRGOK-AVGNSLFASA-N	No	-2.6	376.186	0
156333	nemonapride	"C12915;D01468"		C21H26ClN3O2	CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl	KRVOJOCLBAAKSJ-RDTXWAMCSA-N	No	3.9	387.171	0
119375	UNII-08VLU38WTI			C20H21ClFN3O3	C1CC2CN(CC2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F	VRXORHRXNRJZCQ-ZUZCIYMTSA-N	No	1.3	405.126	0
348029	Friedelanol			C30H52O	CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O	XCDQFROEGGNAER-UHFFFAOYSA-N	No	10.1	428.402	0
68577	Estradiol-17-phenylpropionate	C14645		C27H32O3	CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=C3C=CC(=C5)O	LQWSQQKTZLDGME-RYIFMDQWSA-N	No	6.5	404.235	0
2689	CGS 12066B			C17H17F3N4	CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4	LXFHSCDLMBZYKY-UHFFFAOYSA-N	No	4	334.141	0
72377	Pancratistatin			C14H15NO8	C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4O)O)O)O)NC3=O)O	VREZDOWOLGNDPW-VYLNOMTASA-N	No	-1.6	325.08	0
317640	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-JICVRJLYSA-N	No	0.1	364.189	0
108935	Pyridinium, 3-carboxy-1-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)			C14H15NO5S	CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)C(=O)O	WHOCGBIEBJQMMS-UHFFFAOYSA-N	Yes	NA	309.067	0
198499	Cerocral			C46H58N2O10-2	CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3.CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3.C(C(C(=O)[O-])O)(C(=O)[O-])O	DMPRDSPPYMZQBT-CEAXSRTFSA-L	Yes	NA	798.409	-2
25251	Iron trinitrate			FeN3O9	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Fe+3]	VCJMYUPGQJHHFU-UHFFFAOYSA-N	Yes	NA	241.898	0
64938	Sulfametrole mixture with trimethoprim			C23H28N8O6S2	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N.COC1=NSN=C1NS(=O)(=O)C2=CC=C(C=C2)N	MCCYTOKKEWJAMY-UHFFFAOYSA-N	Yes	NA	576.157	0
321937	Fangchinoline			C37H40N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC	IIQSJHUEZBTSAT-UHFFFAOYSA-N	No	6.1	608.289	0
192156	Pred Forte			C23H30O6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O	LRJOMUJRLNCICJ-FKAZYYCESA-N	No	2.4	402.204	0
441748	Methyllycaconitine	C08699		C37H50N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	XLTANAWLDBYGFU-ACDIZPBGSA-N	No	1	682.347	0
78176	Chrysoidine R			C13H15ClN4	CC1=CC(=C(C=C1N)N)N=NC2=CC=CC=C2.Cl	SYGRIMFNUFCHJC-UHFFFAOYSA-N	Yes	NA	262.099	0
156665	Eglumegad hydrate	D03966		C8H13NO5	C1CC(C2C1C2C(=O)O)(C(=O)O)N.O	XJPQOSJARVVBIU-PLFKSMQJSA-N	Yes	NA	203.079	0
348247	1-(4-(1-Azepanyl)-2-butynyl)azepane			C16H28N2	C1CCCN(CC1)CC#CCN2CCCCCC2	SPHPCGYXRFWXPR-UHFFFAOYSA-N	No	2.8	248.225	0
443145	141594-26-5	C11362		C35H44N6O5	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5	ZBJNAHVLKNFOPP-OJDZSJEKSA-N	No	4.5	628.337	0
2367	NSC90616			C22H30FO8P	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C	VQODGRNSFPNSQE-UHFFFAOYSA-N	No	0.1	472.166	0
135383	Yutac			C17H24Cl2N2O2	CCN1CC2CN(CC(C1)C2OC(=O)C3=CC=C(C=C3)Cl)C.Cl	WLBQWCHCDDUUCW-UHFFFAOYSA-N	Yes	NA	358.121	0
122155	HLNL			C12H25N3O5	C(CCNCC(CCC(C(=O)O)N)O)CC(C(=O)O)N	SWTKBYSXMULFHZ-SMILAEQMSA-N	No	-6.2	291.179	0
14776	Bismuth(III) oxide			Bi2O3	O=[Bi]O[Bi]=O	WMWLMWRWZQELOS-UHFFFAOYSA-N	No	NA	465.946	0
107996	Cam 569			C24H32N2O3	CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4	JMBYBVLCYODBJQ-UHFFFAOYSA-N	No	3.4	396.241	0
73209	70563-58-5			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-GZENHHRXSA-N	No	1.8	574.289	0
159936	AC1L4MR8			C28H44FeN9O13	CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CO)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[Fe+3]	FNBCUYMSQPYITB-UHFFFAOYSA-N	Yes	NA	770.241	0
228282	1254-38-2			C18H24O12	CC(=O)OC1C(C(C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	SQUHHTBVTRBESD-UHFFFAOYSA-N	No	-0.3	432.127	0
65368	4,7-Phenylsulfonyl-1,10-phenanthroline			C24H16N2O6S2	C1=CC=C(C=C1)OS(=O)(=O)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)S(=O)(=O)OC5=CC=CC=C5	STWJKLMRMTWJEY-UHFFFAOYSA-N	No	4.7	492.045	0
198055	NSC-46015			C12H12O7	CC1C2C(CC(O1)C3CC(=O)OC3=O)C(=O)OC2=O	YAAJEAWMNSBEEG-UHFFFAOYSA-N	No	-0.6	268.058	0
65436	Pelanserin hydrochloride	D05395		C21H25ClN4O2	C1CN(CCN1CCCN2C(=O)C3=CC=CC=C3NC2=O)C4=CC=CC=C4.Cl	SXZRLCAHCIRKJU-UHFFFAOYSA-N	Yes	NA	400.167	0
114865	U-44069			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O	DJKDIKIDYDXHDD-FSGKZVOOSA-N	No	3.9	350.246	0
155773	Xamoterol hemifumarate			C36H54N6O14	C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C(=CC(=O)O)C(=O)O	QEDVGROSOZBGOZ-UHFFFAOYSA-N	Yes	NA	794.37	0
83894	Sulfosuccinimidobiotin			C14H19N3O8S2	C1C(C(=O)N(C1=O)OC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)O	YCZTUBHUGXHSKE-UHFFFAOYSA-N	No	-0.7	421.061	0
70007	1,2-Dibromotetrafluorobenzene			C6Br2F4	C1(=C(C(=C(C(=C1F)Br)Br)F)F)F	IPLUWQPTPKNBRD-UHFFFAOYSA-N	No	3.7	307.828	0
123392	oxogermane			GeH2O	O=[GeH2]	DFIYWQBRYUCBMH-UHFFFAOYSA-N	No	NA	91.932	0
122114	CBiol_001890	C13762		C17H18N4O5	CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC3=NON=C32)C(=O)OC(C)C	LYFZEFDZKPJBJK-AWEZNQCLSA-N	No	4.3	358.128	0
25157	Barium chloride, dihydrate			BaCl2H4O2	O.O.[Cl-].[Cl-].[Ba+2]	PWHCIQQGOQTFAE-UHFFFAOYSA-L	Yes	NA	243.864	0
479307	(1S,2S)-(+)-1,2-Diaminocyclohexane			C6H14N2	C1CCC(C(C1)N)N	SSJXIUAHEKJCMH-WDSKDSINSA-N	No	-0.3	114.116	0
441277	Pentazocine hydrochloride	D02227		C19H28ClNO	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.Cl	OQGYMIIFOSJQSF-DTOXXUQYSA-N	Yes	NA	321.186	0
336805	TRIMETREXATE GLUCURONATE			C25H33N5O10	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C(=O)C(C(C(C(C(=O)O)O)O)O)O	ZCJXQWYMBJYJNB-UHFFFAOYSA-N	Yes	NA	563.223	0
20286	PLASTOQUINONE 9			C53H80O2	CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C	FKUYMLZIRPABFK-UHFFFAOYSA-N	No	18.2	748.616	0
37368	Flurazepam monohydrochloride	D01408		C21H24Cl2FN3O	CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F.Cl	PUGVROXLRUQCAF-UHFFFAOYSA-N	Yes	NA	423.128	0
39860	Cesamet			C24H36O3	CCCCCCC(C)(C)C1=CC2=C(C3CC(=O)CCC3C(O2)(C)C)C(=C1)O	GECBBEABIDMGGL-UHFFFAOYSA-N	No	6.4	372.266	0
182538	(Dideacetoxy)vecuronium			C30H53BrN2	CC12CCC3C(C1CC(C2)[N+]4(CCCCC4)C)CCC5C3(CC(CC5)N6CCCCC6)C.[Br-]	AQMVPBLWUQDAHJ-LPSBBQSESA-M	Yes	NA	520.339	0
418931	TROLEANDOMYCIN			C41H67NO15	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	LQCLVBQBTUVCEQ-UHFFFAOYSA-N	No	4.3	813.451	0
126162	CTFG			C12H17ClF3N3O6S	C(CC(=O)NC(CSC(C(F)Cl)(F)F)C(=O)NCC(=O)O)C(C(=O)O)N	LVXLCZPTUBQNHH-UHFFFAOYSA-N	No	-2.3	423.048	0
197712	rac-ambrisentan			C22H22N2O4	CC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C	OUJTZYPIHDYQMC-UHFFFAOYSA-N	No	3.8	378.158	0
448301	stachydrine			C7H14NO2+	C[N+]1(CCCC1C(=O)O)C	CMUNUTVVOOHQPW-LURJTMIESA-O	No	0.4	144.102	1
127097	2-{3-[4-(4-chlorophenyl)piperazin-1-yl]propyl}-4-ethyl-5-(1-hydroxyethyl)-2,4-dihydro-3h-1,2,4-triazol-3-one			C19H28ClN5O2	CCN1C(=NN(C1=O)CCCN2CCN(CC2)C3=CC=C(C=C3)Cl)C(C)O	SFUAKAHYRGEXLE-UHFFFAOYSA-N	No	2.3	393.193	0
14372	Centroton	D05663		C16H24ClNO	CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2.Cl	MWRACNBZNVAJHE-UHFFFAOYSA-N	Yes	NA	281.155	0
177939	ARL 15849XX			C47H60N8O13S	CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC)NC(=O)CC4=CC=C(C=C4)OS(=O)(=O)O	VMDKRSNUUUUARH-MQDBWYGVSA-N	No	1.3	976.4	0
61251	Stearates			C18H39NO2	CCCCCCCCCCCCCCCCCC(=O)O.N	JPNZKPRONVOMLL-UHFFFAOYSA-N	Yes	NA	301.298	0
78890	1,3-Diethyl-2-thiobarbituric acid			C8H12N2O2S	CCN1C(=O)CC(=O)N(C1=S)CC	SHBTUGJAKBRBBJ-UHFFFAOYSA-N	No	0.5	200.062	0
92143	2-amino-2-(4-hydroxyphenyl)acetic acid			C8H9NO3	C1=CC(=CC=C1C(C(=O)O)N)O	LJCWONGJFPCTTL-UHFFFAOYSA-N	No	-2.1	167.058	0
122118	Cam 1028			C42H63N5O11	CC1(C2CCC1(C(C2)OC(=O)NC(C)(CC3CNC4=CC=CC=C34)C(=O)NCC(C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C.CNCC(C(C(C(CO)O)O)O)O	VGYSYZANPWJYKO-JUJJXWOISA-N	Yes	NA	813.452	0
27663	16056-11-4			C9H14BrN	C[N+](C)(C)C1=CC=CC=C1.[Br-]	GNMJFQWRASXXMS-UHFFFAOYSA-M	Yes	NA	215.031	0
132748	146033-02-5			C22H20Cl2N4O3	C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCC4=CC=NC=C4)C=C(C=C3)Cl.Cl	ORMHJTXDPDGKIS-UHFFFAOYSA-N	Yes	NA	458.091	0
4074	2-(1-carboxy-2-hydroxypropyl)-4-{[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-3,4-dihydro-2h-pyrrole-5-carboxylic acid			C17H27N3O6S	CC1C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C	CDYPSIIDXKMBLV-UHFFFAOYSA-N	No	-2.8	401.162	0
123959	PD 145065			C52H67N7O10	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C3C4=CC=CC=C4CCC5=CC=CC=C35)NC(=O)C	HRAQSWKGRRUBDJ-OMUAVVNCSA-N	No	6.4	949.495	0
332607	Schizantherin A			C30H32O9	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3	UFCGDBKFOKKVAC-UHFFFAOYSA-N	No	5	536.205	0
30814	Demethylchlordimeform			C9H11ClN2	CC1=C(C=CC(=C1)Cl)NC=NC	MZCHBOYMVBQHQC-UHFFFAOYSA-N	No	2.3	182.061	0
72027	Levemopamil			C23H30N2	CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C2=CC=CC=C2	DWAWDSVKAUWFHC-QHCPKHFHSA-N	No	3.9	334.241	0
65550	1114-34-7			C5H10O5	C(C(C(C(C=O)O)O)O)O	PYMYPHUHKUWMLA-UOWFLXDJSA-N	No	-2.3	150.053	0
273032	Hydromorphine			C17H21NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O	IJVCSMSMFSCRME-UHFFFAOYSA-N	No	1.8	287.152	0
121851	Alnespiron			C26H39ClN2O4	CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C3CC4=C(C=CC=C4OC)OC3.Cl	QYFHCFNBYQZGKW-UHFFFAOYSA-N	Yes	NA	478.26	0
47275	Trisodium arsenate			AsNa3O4	[O-][As](=O)([O-])[O-].[Na+].[Na+].[Na+]	CDBAKLRDFBGJOX-UHFFFAOYSA-K	Yes	NA	207.871	0
190201	Dioxosilane Hydrate			H2O3Si	O.O=[Si]=O	LRCFXGAMWKDGLA-UHFFFAOYSA-N	Yes	NA	77.977	0
174373	5-Vinyl-2'-deoxycytidine			C11H15N3O4	C=CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O	XMXZVTAHPMDQDZ-DJLDLDEBSA-N	No	-1	253.106	0
320697	MENOGARIL			C28H31NO10	CC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C=C5C(=C4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)OC)O	LWYJUZBXGAFFLP-FEMZJCMLSA-N	No	0.8	541.195	0
42163	Triclopyr triethylamine salt			C13H19Cl3N2O3	CCN(CC)CC.C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl	ROKVVMOXSZIDEG-UHFFFAOYSA-N	Yes	NA	356.046	0
441409	Prednisolone phosphate sodium	D00981		C21H27Na2O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]	VJZLQIPZNBPASX-OJJGEMKLSA-L	Yes	NA	484.124	0
107896	Gabazine	C13796		C15H17N3O3	COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O	ACVGNKYJVGNLIL-UHFFFAOYSA-N	No	1.4	287.127	0
442456	Poncirin	C09830		C28H34O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	NLAWPKPYBMEWIR-SKYQDXIQSA-N	No	-0.2	594.195	0
83927	Cevimeline hydrochloride	D00661		C20H38Cl2N2O3S2	CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl	ZSTLCHCDLIUXJE-GMLJRNIPSA-N	Yes	NA	488.17	0
23705	01/04/7281			C21H38BrN	CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]	KHSLHYAUZSPBIU-UHFFFAOYSA-M	Yes	NA	383.219	0
232494	Catalposide			C22H26O12	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O	UXSACQOOWZMGSE-UHFFFAOYSA-N	No	-1.3	482.142	0
160873	D-Xylose, 4-O-beta-D-xylopyranosyl-			C10H18O9	C1C(C(C(C(O1)OC(CO)C(C(C=O)O)O)O)O)O	SQNRKWHRVIAKLP-RSZZQXBVSA-N	No	-4.3	282.095	0
164699	Ethylenediamine dihydrobromide			C2H10Br2N2	C(CN)N.Br.Br	BCQZYUOYVLJOPE-UHFFFAOYSA-N	Yes	NA	221.919	0
31382	N-Chlorobenzenesulfonamide			C6H6ClNO2S	C1=CC=C(C=C1)S(=O)(=O)NCl	CHVZPRDGLWBEMJ-UHFFFAOYSA-N	No	1.3	190.981	0
443560	Avermectin A1a			C49H74O14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AFSHKCWTGFDXJR-XRAZFEMNSA-N	No	4.4	886.508	0
5226	1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide			C9H12N2O2S	C1CNCC2=C1C=CC(=C2)S(=O)(=O)N	UGLLZXSYRBMNOS-UHFFFAOYSA-N	No	-0.1	212.062	0
111413	68901-12-2			C6H11O9PPb	C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)O.[Pb+2]	GPCBXMIGOORMPN-UHFFFAOYSA-L	Yes	NA	465.991	0
26260	Ferric sulfate trihydrate			Fe2H12O18S3	O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3]	DGDSVFZDNDFBNL-UHFFFAOYSA-H	Yes	NA	507.788	0
115141	Pirlindole hydrochloride	D08393		C15H19ClN2	CC1=CC2=C(C=C1)N3CCNC4C3=C2CCC4.Cl	LIFOOCLGAAEVIF-UHFFFAOYSA-N	Yes	NA	262.124	0
68247	Cyanidin chloride		HMDB0125127	C15H11ClO6	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O.[Cl-]	COAWNPJQKJEHPG-UHFFFAOYSA-N	Yes	NA	322.024	0
166774	3-Hydroxybromazepam			C14H10BrN3O2	C1=CC=NC(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Br)O	URRUSNGCYBXNLO-UHFFFAOYSA-N	No	1.1	330.996	0
125655	n-(3,4-dichlorophenyl)-n-[(1r,2s)-2-(dimethylamino)cyclopentyl]propanamide			C16H22Cl2N2O	CCC(=O)N(C1CCCC1N(C)C)C2=CC(=C(C=C2)Cl)Cl	YCRFSKUCDBJWLX-LSDHHAIUSA-N	No	4	328.111	0
440906	Deoxyloganin	C06071		C17H26O9	CC1CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O	KMHXLGLJTQHEIM-OUEWTLASSA-N	No	0	374.158	0
123986	5-(beta-D-galactopyranosyloxy)-L-lysine			C12H24N2O8	C(CC(C(=O)O)N)C(CN)OC1C(C(C(C(O1)CO)O)O)O	OWGKYELXGFKIHH-ODPZDSJBSA-N	No	-5.8	324.153	0
108135	Dynorphin A (1-8)			C46H72N14O10	CCC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	WRPLGMBDXVBPEG-ZFBBIHQWSA-N	No	-3.7	980.556	0
441462	Neoamygdalin			C20H27NO11	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUCIJNAGGSZNQT-UUGBRMIUSA-N	No	-2.7	457.158	0
94507	Harmol hydrochloride			C12H11ClN2O	CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1.Cl	RBOUBJPHXSVUTH-UHFFFAOYSA-N	Yes	NA	234.056	0
65134	tetramethylrhodamine thiocyanate			C25H22ClN3O3S	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)SC#N)C(=O)O.[Cl-]	JGVWCANSWKRBCS-UHFFFAOYSA-N	Yes	NA	479.107	0
193597	N-fFL			C13H24N2O8	C(CCNCC(=O)C(C(C(CO)O)O)O)CC(C(=O)O)NC=O	VUDOMKMNAWXLBB-HJQYOEGKSA-N	No	-5.2	336.153	0
125259	Pseudo-DL-glucose			C7H14O5	C1C(C(C(C(C1O)O)O)O)CO	TVKYRGWJELUGNG-UOYQFSTFSA-N	No	-2	178.084	0
125110	3-FT			C8H9FN2O3	C1CC(OC1)N2C(=O)C(=CNC2=O)F	MGYWDJWGVICAEL-UHFFFAOYSA-N	No	0	200.06	0
130248	124756-24-7			C17H21NO7	CCC1(C(=O)N(OC1=O)C(=O)C2=CC(=C(C(=C2)OC)OC)OC)CC	RSRCCEHOSDDIPD-UHFFFAOYSA-N	No	2.7	351.132	0
4077	2-sulfanylethanesulfonate			C2H5O3S2-	C(CS(=O)(=O)[O-])S	ZNEWHQLOPFWXOF-UHFFFAOYSA-M	No	-0.7	140.968	-1
2862	Convallaotoxin		HMDB0034362	C29H42O10	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O	HULMNSIAKWANQO-UHFFFAOYSA-N	No	-0.7	550.278	0
71232	Propylmesterolone			C23H38O2	CCCC1(CCC2C1(CCC3C2CCC4C3(C(CC(=O)C4)C)C)C)O	IMFNBOMNWHWKQD-MXENSADDSA-N	No	5.3	346.287	0
135236	PMA hydrochloride			C10H16ClNO	CC(CC1=CC=C(C=C1)OC)N.Cl	VSHZXOLHFRVZND-UHFFFAOYSA-N	Yes	NA	201.092	0
10941	541-69-5			C6H10Cl2N2	C1=CC(=CC(=C1)N)N.Cl.Cl	SVTOYMIYCMHPIV-UHFFFAOYSA-N	Yes	NA	180.022	0
66841	beta-Terpinene		HMDB0036997	C10H16	CC(C)C1=CCC(=C)CC1	SCWPFSIZUZUCCE-UHFFFAOYSA-N	No	2.8	136.125	0
71503	Toloconium metilsulfate			C23H43NO4S	CCCCCCCCCCCC(C1=CC=C(C=C1)C)[N+](C)(C)C.COS(=O)(=O)[O-]	RCIULPORFWIVEE-UHFFFAOYSA-M	Yes	NA	429.291	0
71376	Magnesium carbonate hydrate	D01446		CH2MgO4	C(=O)([O-])[O-].O.[Mg+2]	OUHCLAKJJGMPSW-UHFFFAOYSA-L	Yes	NA	101.98	0
91504	trans-2,3-Diphenyloxirane			C14H12O	C1=CC=C(C=C1)C2C(O2)C3=CC=CC=C3	ARCJQKUWGAZPFX-KBPBESRZSA-N	No	2.9	196.089	0
127770	CK 2130			C16H16N4O2	CCC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)N3C=CN=C3C	XFOHEDONFCZBOG-UHFFFAOYSA-N	No	1.7	296.127	0
115002	BN 50739			C28H26ClN5O2S3	CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)CSC5=CC(=C(C=C5)OC)OC)C(=NC2)C6=CC=CC=C6Cl	MRVWRDZEYURFSW-UHFFFAOYSA-N	No	5.4	595.094	0
316844	Astilbin			C21H22O11	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	ZROGCCBNZBKLEL-UHFFFAOYSA-N	No	0.4	450.116	0
15623	6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline	C09460		C11H15NO2	COC1=C(C=C2CNCCC2=C1)OC	CEIXWJHURKEBMQ-UHFFFAOYSA-N	No	1.3	193.11	0
120738	ALPHAPRODINE			C16H23NO2	CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2	UVAZQQHAVMNMHE-XJKSGUPXSA-N	No	2.8	261.173	0
71855	Cuproxoline			C34H56CuN6O14S4	CCNCC.CCNCC.CCNCC.CCNCC.C1=CC2=C(C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)[O-])N=C1.C1=CC2=C(C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)[O-])N=C1.[Cu+2]	NHRTVBMNRNCBLQ-UHFFFAOYSA-L	Yes	NA	963.203	0
463008	ingenol			C20H28O5	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO	VEBVPUXQAPLADL-COBWLJPFSA-N	No	0.2	348.194	0
288202	Epoxycholesterol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C	PRYIJAGAEJZDBO-UHFFFAOYSA-N	No	8	402.35	0
72236	Cibacron Brilliant Red 3B-A			C32H23ClN8O14S4	C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=CC(=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O	ZWONWYNZSWOYQC-UHFFFAOYSA-N	No	3.7	905.991	0
62413	CHLORCYCLIZINE HYDROCHLORIDE			C18H22Cl2N2	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl	MSIJLVMSKDXAQN-UHFFFAOYSA-N	Yes	NA	336.116	0
22407	CYTISINE			C11H14N2O	C1C2CNCC1C3=CC=CC(=O)N3C2	ANJTVLIZGCUXLD-UHFFFAOYSA-N	No	0.2	190.111	0
4961	PGJ2 (Prostaglandin J2)			C20H30O4	CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O	UQOQENZZLBSFKO-UHFFFAOYSA-N	No	3.6	334.214	0
204104	Revaprazan			C22H23FN4	CC1C2=CC=CC=C2CCN1C3=NC(=NC(=C3C)C)NC4=CC=C(C=C4)F	LECZXZOBEZITCL-UHFFFAOYSA-N	No	5.3	362.191	0
187827	d-cis-Phenothrin			C23H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C	SBNFWQZLDJGRLK-SFTDATJTSA-N	No	6.2	350.188	0
104980	2-Methyl-1,2-di-4-pyridinyl-1-propanone			C14H14N2O	CC(C)(C1=CC=NC=C1)C(=O)C2=CC=NC=C2	IQHADESJQPBAES-UHFFFAOYSA-N	No	2	226.111	0
122236	1,2-Benzenediol, 4-(2-aminoethyl)-5-fluoro-, hydrobromide			C8H11BrFNO2	C1=C(C(=CC(=C1O)O)F)CCN.Br	AZLQIHIQPPPZCZ-UHFFFAOYSA-N	Yes	NA	250.996	0
108136	CTK5E2314			C16H15NO2	CC(=CC1=CC=C(C=C1)CC2=CN=CC=C2)C(=O)O	XMXMKWBRPQAPEB-UHFFFAOYSA-N	No	3.1	253.11	0
119175	Israpafant			C28H29ClN4S	CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C	RMSWMRJVUJSDGN-UHFFFAOYSA-N	No	7.5	488.18	0
817	3-Deoxyoctulosonic acid			C8H14O8	C(C(C(C(C(CO)O)O)O)O)C(=O)C(=O)O	KYQCXUMVJGMDNG-UHFFFAOYSA-N	No	-3.6	238.069	0
65484	Exaprolol hydrochloride	D04120		C18H30ClNO2	CC(C)NCC(COC1=CC=CC=C1C2CCCCC2)O.Cl	ODWXZMXQBDEIBF-UHFFFAOYSA-N	Yes	NA	327.197	0
24936	Tellurous acid			H2O3Te	O[Te](=O)O	SITVSCPRJNYAGV-UHFFFAOYSA-N	No	NA	179.907	0
12484	o-Toluidine hydrochloride			C7H10ClN	CC1=CC=CC=C1N.Cl	OGVXWEOZQMAAIM-UHFFFAOYSA-N	Yes	NA	143.05	0
126921	Siltenzepine			C19H20ClN3O4	C1=CC=C2C(=C1)C(=O)NC3=C(N2C(=O)CN(CCO)CCO)C=CC(=C3)Cl	DDBKYWMANNIJRH-UHFFFAOYSA-N	No	1.1	389.114	0
456557	nikkomycin z			C20H25N5O10	CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N	WWJFFVUVFNBJTN-VHDFTHOZSA-N	No	-5.6	495.16	0
155695	72072-41-4			C8H12ClNO3S	CC(=O)NC(CSCC=CCl)C(=O)O	HTIMWNVASRHSBX-ZETCQYMHSA-N	No	0.7	237.023	0
200145	OLEANDRIN			C32H48O9	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O	JLPDBLFIVFSOCC-UHFFFAOYSA-N	No	2.4	576.33	0
39593	Ethylmethylglycinexylidide			C13H20N2O	CCN(C)CC(=O)NC1=C(C=CC=C1C)C	OTLWVFWFTXURLI-UHFFFAOYSA-N	No	1.9	220.158	0
96600	1H-Pyrazolo[4,3-d]pyrimidin-7-amine			C5H5N5	C1=NNC2=C1N=CN=C2N	MPDXYVOXVJOKIN-UHFFFAOYSA-N	No	-0.4	135.054	0
30143	Thallous ethoxide			C2H5OTl	CC[O-].[Tl+]	DZFYOYRNBGNPJW-UHFFFAOYSA-N	Yes	NA	250.008	0
115199	gamma-Butyrolactone-gamma-carbonyl-his-pronh2			C16H21N5O5	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)O3)C(=O)N	KZAVRHNKDXLWFV-NDQFZYFBSA-N	No	-1.9	363.154	0
123785	16170-92-6			C15H14INO4	C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CC(C(=O)O)N)I	SXQVOFSDWXYIRP-UHFFFAOYSA-N	No	0.4	398.997	0
133744	1-(para-Bromoacetamidobenzyl)edta			C19H24BrN3O9	C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=O)CBr	VOQPQBGCWBEYEV-AWEZNQCLSA-N	No	-3.9	517.07	0
61741	Benzidine hydrochloride			C12H13ClN2	C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl	FYRTZXXTIDKEJD-UHFFFAOYSA-N	Yes	NA	220.077	0
128177	Sri 63072			C30H55N2O8PS	CCCCCCCCCCCCCCCCCCNC(=O)OCC1(CCCO1)COP(=O)([O-])OCC[N+]2=CSC=C2O	JSOBEEYBBJHECE-UHFFFAOYSA-N	No	8.4	634.342	0
124320	UNII-LI15ZES27N			C21H20O9	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C(=C4CC(CC(C4=C3O)O)(C(CO)O)O)O	CGVVIRBOJFDFBH-FPQVQZPGSA-N	No	1.7	416.111	0
166817	hydrazine nitrate			H5N3O3	NN.[N+](=O)(O)[O-]	AFEBXVJYLNMAJB-UHFFFAOYSA-N	Yes	NA	95.033	0
33190	Ammonium iron(3+) hexakis(cyano-C)ferrate(4-)			C6H4Fe2N7	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[NH4+].[Fe+2].[Fe+3]	ILZWGESBVHGTRX-UHFFFAOYSA-O	Yes	NA	285.923	0
94328	Quinidine gluconate			C26H36N2O9	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.C(C(C(C(C(C(=O)O)O)O)O)O)O	XHKUDCCTVQUHJQ-LCYSNFERSA-N	Yes	NA	520.242	0
173829	61714-25-8			C16H23ClN2O2S	C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NCCCCCCN.Cl	HOCSVIGHWPLMFC-UHFFFAOYSA-N	Yes	NA	342.117	0
155107	ISOGUVACINE HYDROCHLORIDE			C6H10ClNO2	C1CNCC=C1C(=O)O.Cl	SUWREQRNTXCCBL-UHFFFAOYSA-N	Yes	NA	163.04	0
72042	Acemannan			C66H101NO49	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC(=O)C)O)OC3C(OC(C(C3OC(=O)C)O)OC4C(OC(C(C4OC(=O)C)O)OC)CO)CO)CO)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)O	XOYXESIZZFUVRD-UVSAJTFZSA-N	No	-12.8	1691.544	0
175534	Tesmilifene hydrochloride	D06084		C19H26ClNO	CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2.Cl	TXLHNFOLHRXMAU-UHFFFAOYSA-N	Yes	NA	319.17	0
148589	Nitrosocarbamic acid			CH2N2O3	C(=O)(NN=O)O	DVBFAFMWCGVKDU-UHFFFAOYSA-N	No	-0.1	90.007	0
20907	Esbuphon			C8H12ClNO2	C1=CC(=CC(=C1)O)C(C[NH3+])O.[Cl-]	OWMFSWZUAWKDRR-UHFFFAOYSA-N	Yes	NA	189.056	0
123877	dihydrocytochalasin B			C29H39NO5	CC1CCCC(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	WIULKAASLBZREV-BKRFDJOMSA-N	No	3.4	481.283	0
3815	K-252c	C21126		C20H13N3O	C1C2=C3C4=CC=CC=C4NC3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5	MEXUTNIFSHFQRG-UHFFFAOYSA-N	No	3.7	311.106	0
443409	ETHYLKETOCYCLAZOCINE	C11795		C19H25NO2	CCC12CCN(C(C1C)C(=O)C3=C2C=C(C=C3)O)CC4CC4	SEJUQQOPVAUETF-SCTOPSOGSA-N	No	4	299.189	0
92743	119-62-0			C9H12N2O4	C1=CC(=CC=C1C(C(CO)N)O)[N+](=O)[O-]	OCYJXSUPZMNXEN-UHFFFAOYSA-N	No	-0.7	212.08	0
126778	LY-163443			C20H22N4O3	CCCC1=C(C=CC(=C1O)C(=O)C)COC2=CC=C(C=C2)CC3=NNN=N3	OKLGLROKXFUYEI-UHFFFAOYSA-N	No	4.1	366.169	0
198382	Gabaculine hydrochloride			C7H10ClNO2	C1C(C=CC=C1C(=O)O)N.Cl	OBZFLUDUSNCZKL-UHFFFAOYSA-N	Yes	NA	175.04	0
173636	Imazalil sulfate			C14H16Cl2N2O5S	C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl.OS(=O)(=O)O	XVTXMTOYQVRHSK-UHFFFAOYSA-N	Yes	NA	394.016	0
193198	1-Deoxy-D-manno-heptulose			C7H14O6	CC(=O)C(C(C(C(CO)O)O)O)O	OUSKVHOYPHDTIA-DBRKOABJSA-N	No	-3.2	194.079	0
219080	R101933			C37H38N4O3	COC(=O)C1CN=C2N1CCC3=CC=CC=C3C2=C4CCN(CC4)CCC5=CC=C(C=C5)OCC6=NC7=CC=CC=C7C=C6	QPGHEZZVRGUCDN-UHFFFAOYSA-N	No	5.2	586.294	0
11352	1-Aminoacridine			C13H10N2	C1=CC=C2C(=C1)C=C3C(=N2)C=CC=C3N	LOMMDWBTANPFEJ-UHFFFAOYSA-N	No	2.5	194.084	0
169622	UNII-3BD5BBR49M			C42H72O36	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)CO)CO)CO)O)O)O)O	ZHZITDGOAFCURV-VVTKTIMZSA-N	No	-15.8	1152.38	0
285366	Trestolone			C19H28O2	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)O	YSGQGNQWBLYHPE-UHFFFAOYSA-N	No	2.9	288.209	0
84105	Oxethazaine hydrochloride	D08311		C28H42ClN3O3	CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2.Cl	AFFQPCNKJKMLTE-UHFFFAOYSA-N	Yes	NA	503.291	0
76673	03/12/3207			C4H12ClNO	CC(C)(CO)N.Cl	PMZIUAOBHNJYQT-UHFFFAOYSA-N	Yes	NA	125.061	0
736715	urocanic acid	C00785	"HMDB0000301;HMDB0034174;HMDB0062562"	C6H6N2O2	C1=C(NC=N1)C=CC(=O)O	LOIYMIARKYCTBW-OWOJBTEDSA-N	No	0	138.043	0
7991	Valeric acid	C00803	HMDB0000892	C5H10O2	CCCCC(=O)O	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	No	1.4	102.068	0
1183	vanillin	"C00755;D00091"	HMDB0012308	C8H8O3	COC1=C(C=CC(=C1)C=O)O	MWOOGOJBHIARFG-UHFFFAOYSA-N	No	1.2	152.047	0
1188	xanthine	C00385	HMDB0000292	C5H4N4O2	C1=NC2=C(N1)C(=O)NC(=O)N2	LRFVTYWOQMYALW-UHFFFAOYSA-N	No	-0.7	152.033	0
6912	xylitol	"C00379;C00474"	"HMDB0000508;HMDB0002917"	C5H12O5	C(C(C(C(CO)O)O)O)O	HEBKCHPVOIAQTA-NGQZWQHPSA-N	No	-2.5	152.068	0
8871	2-HYDROXYPYRIDINE	C02502	HMDB0013751	C5H5NO	C1=CC(=O)NC=C1	UBQKCCHYAOITMY-UHFFFAOYSA-N	No	-0.6	95.037	0
8016	2-(Methylamino)ethanol		HMDB0142449	C3H9NO	CNCCO	OPKOKAMJFNKNAS-UHFFFAOYSA-N	No	-0.9	75.068	0
8007	Butylamine		HMDB0031321	C4H11N	CCCCN	HQABUPZFAYXKJW-UHFFFAOYSA-N	No	1	73.089	0
1088	sarcosine	C00213	HMDB0000271	C3H7NO2	CNCC(=O)O	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	No	-2.8	89.048	0
94318	(S)-3-Hydroxybutyric acid	C03197	HMDB0000442	C4H8O3	CC(CC(=O)O)O	WHBMMWSBFZVSSR-VKHMYHEASA-N	No	-0.5	104.047	0
670	1,3-dihydroxyacetone	"C00184;D07841"	HMDB0001882	C3H6O3	C(C(=O)CO)O	RXKJFZQQPQGTFL-UHFFFAOYSA-N	No	-1.4	90.032	0
379	octanoic acid	"C06423;D05220"	"HMDB0000482;HMDB0062511"	C8H16O2	CCCCCCCC(=O)O	WWZKQHOCKIZLMA-UHFFFAOYSA-N	No	3	144.115	0
444972	fumaric acid	"C00122;D02308"	"HMDB0000134;HMDB0000176"	C4H4O4	C(=CC(=O)O)C(=O)O	VZCYOOQTPOCHFL-OWOJBTEDSA-N	No	-0.3	116.011	0
61	2,3-Bisphosphoglyceric acid	C03339		C3H8O10P2	C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O	XOHUEYCVLUUEJJ-UHFFFAOYSA-N	No	-3.7	265.959	0
107	hydrocinnamic acid	C05629	HMDB0000764	C9H10O2	C1=CC=C(C=C1)CCC(=O)O	XMIIGOLPHOKFCH-UHFFFAOYSA-N	No	1.8	150.068	0
2244	aspirin	"C01405;D00109"	HMDB0001879	C9H8O4	CC(=O)OC1=CC=CC=C1C(=O)O	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	No	1.2	180.042	0
1057	pyrogallol	C01108	HMDB0013674	C6H6O3	C1=CC(=C(C(=C1)O)O)O	WQGWDDDVZFFDIG-UHFFFAOYSA-N	No	0.5	126.032	0
77	2-Isopropylmalic acid			C7H12O5	CC(C)C(CC(=O)O)(C(=O)O)O	BITYXLXUCSKTJS-UHFFFAOYSA-N	No	-0.2	176.068	0
227	anthranilic acid	C00108	HMDB0001123	C7H7NO2	C1=CC=C(C(=C1)C(=O)O)N	RWZYAGGXGHYGMB-UHFFFAOYSA-N	No	1.2	137.048	0
135	4-HYDROXYBENZOIC ACID	C00156	HMDB0000500	C7H6O3	C1=CC(=CC=C1C(=O)O)O	FJKROLUGYXJWQN-UHFFFAOYSA-N	No	1.6	138.032	0
3893	lauric acid	"C02679;D10714"	HMDB0000638	C12H24O2	CCCCCCCCCCCC(=O)O	POULHZVOKOAJMA-UHFFFAOYSA-N	No	4.2	200.178	0
619	2-pentulose	C05052		C5H10O5	C(C(C(C(=O)CO)O)O)O	ZAQJHHRNXZUBTE-UHFFFAOYSA-N	No	-2.6	150.053	0
1017	phthalic acid	C01606	HMDB0002107	C8H6O4	C1=CC=C(C(=C1)C(=O)O)C(=O)O	XNGIFLGASWRNHJ-UHFFFAOYSA-N	No	0.7	166.027	0
1045	putrescine	"C00134;C02896"	HMDB0001414	C4H12N2	C(CCN)CN	KIDHWZJUCRJVML-UHFFFAOYSA-N	No	-0.9	88.1	0
328	2-hydroxy-2-(4-hydroxyphenyl)acetic acid	C11527	HMDB0000822	C8H8O4	C1=CC(=CC=C1C(C(=O)O)O)O	YHXHKYRQLYQUIH-UHFFFAOYSA-N	No	0.3	168.042	0
8742	shikimic acid	C00493	HMDB0003070	C7H10O5	C1C(C(C(C=C1C(=O)O)O)O)O	JXOHGGNKMLTUBP-HSUXUTPPSA-N	No	-1.7	174.053	0
675	5,6-Dimethylbenzimidazole	C03114	HMDB0003701	C9H10N2	CC1=CC2=C(C=C1C)N=CN2	LJUQGASMPRMWIW-UHFFFAOYSA-N	No	2.4	146.084	0
64960	1,5-Anhydro-D-glucitol	C07326	HMDB0002712	C6H12O5	C1C(C(C(C(O1)CO)O)O)O	MPCAJMNYNOGXPB-SLPGGIOYSA-N	No	-2.1	164.068	0
439351	3-dehydroquinic acid	C00944	HMDB0012710	C7H10O6	C1C(C(C(=O)CC1(C(=O)O)O)O)O	WVMWZWGZRAXUBK-SYTVJDICSA-N	No	-2.4	190.048	0
5192	sebacic acid	C08277	HMDB0000792	C10H18O4	C(CCCCC(=O)O)CCCC(=O)O	CXMXRPHRNRROMY-UHFFFAOYSA-N	No	2.1	202.121	0
370	Gallic acid	C01424	HMDB0005807	C7H6O5	C1=C(C=C(C(=C1O)O)O)C(=O)O	LNTHITQWFMADLM-UHFFFAOYSA-N	No	0.7	170.022	0
2682	1-Hexadecanol	"C00823;D00099"	HMDB0003424	C16H34O	CCCCCCCCCCCCCCCCO	BXWNKGSJHAJOGX-UHFFFAOYSA-N	No	7.3	242.261	0
445638	palmitoleic acid	C08362	HMDB0003229	C16H30O2	CCCCCCC=CCCCCCCCC(=O)O	SECPZKHBENQXJG-FPLPWBNLSA-N	No	6.4	254.225	0
681	dopamine	"C03758;D07870"	HMDB0000073	C8H11NO2	C1=CC(=C(C=C1CCN)O)O	VYFYYTLLBUKUHU-UHFFFAOYSA-N	No	-1	153.079	0
4113470	heptadecanoate			C17H33O2-	CCCCCCCCCCCCCCCCC(=O)[O-]	KEMQGTRYUADPNZ-UHFFFAOYSA-M	No	7.6	269.248	-1
637517	Elaidic acid	C01712	HMDB0062703	C18H34O2	CCCCCCCCC=CCCCCCCCC(=O)O	ZQPPMHVWECSIRJ-MDZDMXLPSA-N	No	6.5	282.256	0
157355	lactitol	D08266		C12H24O11	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O	VQHSOMBJVWLPSR-JVCRWLNRSA-N	No	-5.2	344.132	0
1102	spermidine	C00315	HMDB0001257	C7H19N3	C(CCNCCCN)CN	ATHGHQPFGPMSJY-UHFFFAOYSA-N	No	-1	145.158	0
1103	spermine	C00750	HMDB0001256	C10H26N4	C(CCNCCCN)CNCCCN	PFNFFQXMRSDOHW-UHFFFAOYSA-N	No	-1.1	202.216	0
5202	serotonin	C00780	HMDB0000259	C10H12N2O	C1=CC2=C(C=C1O)C(=CN2)CCN	QZAYGJVTTNCVMB-UHFFFAOYSA-N	No	0.2	176.095	0
1001	Phenethylamine	C05332	"HMDB0012275;HMDB0060276"	C8H11N	C1=CC=C(C=C1)CCN	BHHGXPLMPWCGHP-UHFFFAOYSA-N	No	1.4	121.089	0
3080690	Cysteine-glutathione disulfide			C13H22N4O8S2	C(CC(=O)NC(C(=O)NCC(=O)O)C(=S)SCC(C(O)O)N)C(C(=O)O)N	GNTARDAHCXNJEX-ATVXKPNKSA-N	No	-7.9	426.088	0
24755478	CHEMBL493316			C20H30N6O5	CC(=O)NC(CCCN=C(N)NC(=O)NC)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O	NXHZAKRRBAPHDQ-HOTGVXAUSA-N	No	0.4	434.228	0
5862	L-cysteine	"C00097;D00026"	HMDB0000574	C3H7NO2S	C(C(C(=O)O)N)S	XUJNEKJLAYXESH-REOHCLBHSA-N	No	-2.5	121.02	0
1176	urea	"C00086;D00023"	HMDB0000294	CH4N2O	C(=O)(N)N	XSQUKJJJFZCRTK-UHFFFAOYSA-N	No	-1.4	60.032	0
161166	L-kynurenine	C00328	HMDB0000684	C10H12N2O3	C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N	YGPSJZOEDVAXAB-QMMMGPOBSA-N	No	-2.2	208.085	0
5280352	bilirubin	C00486		C33H36N4O6	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C	BPYKTIZUTYGOLE-IFADSCNNSA-N	No	2.9	584.263	0
6137	L-methionine	"C00073;D00019"	HMDB0000696	C5H11NO2S	CSCCC(C(=O)O)N	FFEARJCKVFRZRR-BYPYZUCNSA-N	No	-1.9	149.051	0
5312981	11-hydroxy-arachidonic acid		HMDB0004682	C20H32O3	CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O	GCZRCCHPLVMMJE-RSPKXIRXSA-N	No	5.2	320.235	0
5283146	(+/-)11,12-DiHETrE	C14774	HMDB0002314	C20H34O4	CCCCCC=CCC(C(CC=CCC=CCCCC(=O)O)O)O	LRPPQRCHCPFBPE-KROJNAHFSA-N	No	4.4	338.246	0
10041593	(+/-)-12-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid		HMDB0010202	C20H30O3	CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)O	MCRJLMXYVFDXLS-QGQBRVLBSA-N	No	4.5	318.219	0
1413	12-Hete			C20H32O3	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O	ZNHVWPKMFKADKW-UHFFFAOYSA-N	No	5.2	320.235	0
5283141	12S-HHTrE	C20388	HMDB0012535	C17H28O3	CCCCCC(C=CC=CCC=CCCCC(=O)O)O	KUKJHGXXZWHSBG-WBGSEQOASA-N	No	4.1	280.204	0
5282947	Coriolic acid		HMDB0112194	C18H32O3	CCCCCC(C=CC=CCCCCCCCC(=O)O)O	HNICUWMFWZBIFP-BSZOFBHHSA-N	No	5.3	296.235	0
5283036	13,14-Dihydro-15-keto-pgd2		HMDB0060042	C20H32O5	CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O	VSRXYLYXIXYEST-KZTWKYQFSA-N	No	2.4	352.225	0
5280711	13,14-Dihydro-15-keto-PGE2	C04671	HMDB0002776	C20H32O5	CCCCCC(=O)CCC1C(CC(=O)C1CC=CCCCC(=O)O)O	CUJMXIQZWPZMNQ-XYYGWQPLSA-N	No	2.4	352.225	0
5283039	Dhk-pgf2alpha		HMDB0004685	C20H34O5	CCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)O)O)O	VKTIONYPMSCHQI-XAGFEHLVSA-N	No	2.6	354.241	0
5283147	14,15-dihydroxyeicosatrienoic Acid	C14775	HMDB0002265	C20H34O4	CCCCCC(C(CC=CCC=CCC=CCCCC(=O)O)O)O	SYAWGTIVOGUZMM-ILYOTBPNSA-N	No	4.3	338.246	0
5280724	Icomucret	"C04742;D08931"	HMDB0003876	C20H32O3	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O	JSFATNQSLKRBCI-VAEKSGALSA-N	No	5.1	320.235	0
6439179	17-Hdhe		HMDB0010213	C22H32O3	CCC=CCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)O	SWTYBBUBEPPYCX-VIIQGJSXSA-N	No	5.1	344.235	0
5283157	20-Hete	C14748	HMDB0005998	C20H32O3	C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCO	NNDIXBJHNLFJJP-DTLRTWKJSA-N	No	4.7	320.235	0
6439678	5-Hepe		HMDB0005081	C20H30O3	CCC=CCC=CCC=CCC=CC=CC(CCCC(=O)O)O	FTAGQROYQYQRHF-FCWZHQICSA-N	No	4.6	318.219	0
1771	5-Hete			C20H32O3	CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O	KGIJOOYOSFUGPC-UHFFFAOYSA-N	No	5.2	320.235	0
5283202	5,6-Eet	C14768	HMDB0002190	C20H32O3	CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)O	VBQNSZQZRAGRIX-QNEBEIHSSA-N	No	5.5	320.235	0
5283142	5,6-DHET	C14772	HMDB0002343	C20H34O4	CCCCCC=CCC=CCC=CCC(C(CCCC(=O)O)O)O	GFNYAPAJUNPMGH-QNEBEIHSSA-N	No	4.5	338.246	0
5283203	(+/-)8,9-EpETrE	C14769	HMDB0002232	C20H32O3	CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O	DBWQSCSXHFNTMO-TYAUOURKSA-N	No	5.4	320.235	0
5283144	8,9-DHET	C14773	HMDB0002311	C20H34O4	CCCCCC=CCC=CCC(C(CC=CCCCC(=O)O)O)O	DCJBINATHQHPKO-TYAUOURKSA-N	No	4.4	338.246	0
5282263	8-epi-PGF2alpha	C13809	HMDB0005083	C20H34O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	PXGPLTODNUVGFL-NAPLMKITSA-N	No	2.7	354.241	0
5282944	9-Hode		HMDB0062652	C18H32O3	CCCCCC=CC=CC(CCCCCCCC(=O)O)O	NPDSHTNEKLQQIJ-ZJHFMPGASA-N	No	5.3	296.235	0
5280914	lipoxin A4	C06314	HMDB0004385	C20H32O5	CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O	IXAQOQZEOGMIQS-SSQFXEBMSA-N	No	3.1	352.225	0
5281910	N-acetylleukotriene E4	C11361		C25H39NO6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C	BGGYAYMMFYBWEX-PJEAHERNSA-N	No	4.6	481.25	0
5280363	dinoprost	"C00639;D00081"		C20H34O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	PXGPLTODNUVGFL-YNNPMVKQSA-N	No	2.7	354.241	0
5282965	9,10,13-Trihydroxy-11-octadecenoic acid	C14835		C18H34O5	CCCCCC(C=CC(C(CCCCCCCC(=O)O)O)O)O	NTVFQBIHLSPEGQ-BUHFOSPRSA-N	No	3.1	330.241	0
5283204	11,12-Eet	C14770		C20H32O3	CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O	DXOYQVHGIODESM-KROJNAHFSA-N	No	5.4	320.235	0
5283201	14R,15S-EpETrE		HMDB0002283	C20H32O3	CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O	JBSCUHKPLGKXKH-LLZJRKGESA-N	No	5.3	320.235	0
5312830	9(S)-HODE	C14767	HMDB0004670	C18H32O3	CCCCCC=CC=CC(CCCCCCCC(=O)O)O	NPDSHTNEKLQQIJ-UINYOVNOSA-N	No	5.3	296.235	0
2712	chlordiazepoxide	D00267		C16H14ClN3O	CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O	BUCORZSTKDOEKQ-UHFFFAOYSA-N	No	2.4	299.083	0
283	formate			CHO2-	C(=O)[O-]	BDAGIHXWWSANSR-UHFFFAOYSA-M	No	0.5	44.998	-1
440380	homoglutathione	C04544		C11H19N3O6S	C(CC(=O)NC(CS)C(=O)NCCC(=O)O)C(C(=O)O)N	HKBNQXMLSMKLJV-BQBZGAKWSA-N	No	-4.6	321.099	0
92105	1-Methyl-L-histidine		HMDB0000001	C7H11N3O2	CN1C=C(N=C1)CC(C(=O)O)N	BRMWTNUJHUMWMS-LURJTMIESA-N	No	-3.3	169.085	0
834	cystathionine	C00542		C7H14N2O4S	C(CSCC(C(=O)O)N)C(C(=O)O)N	ILRYLPWNYFXEMH-UHFFFAOYSA-N	No	-6	222.067	0
14308144	Cysteinylglycine disulfide			C10H18N4O6S2	C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N	KDJVKDYFFTWHBO-PHDIDXHHSA-N	No	-7.6	354.067	0
65359	oxiglutatione	"C00127;D00031"		C20H32N6O12S2	C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N	YPZRWBKMTBYPTK-BJDJZHNGSA-N	No	-9.1	612.152	0
10010	DL-Homocystine	C20788	HMDB0000575	C8H16N2O4S2	C(CSSCCC(C(=O)O)N)C(C(=O)O)N	ZTVZLYBCZNMWCF-UHFFFAOYSA-N	No	-5.6	268.055	0
847	DL-Methionine sulfoxide		HMDB0002005	C5H11NO3S	CS(=O)CCC(C(=O)O)N	QEFRNWWLZKMPFJ-UHFFFAOYSA-N	No	-4.1	165.046	0
7018721	Ophthalmic acid	C21016	HMDB0005765	C11H19N3O6	CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	JCMUOFQHZLPHQP-BQBZGAKWSA-N	No	-3.9	289.127	0
9934	Thiazolidine-4-carboxylic acid	D08601		C4H7NO2S	C1C(NCS1)C(=O)O	DZLNHFMRPBPULJ-UHFFFAOYSA-N	No	-2.3	133.02	0
5280335	sphingosine	C00319		C18H37NO2	CCCCCCCCCCCCCC=CC(C(CO)N)O	WWUZIQQURGPMPG-KRWOKUGFSA-N	No	5.3	299.282	0
5702613	C6 ceramide			C24H47NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCC)O	NPRJSFWNFTXXQC-QFWQFVLDSA-N	No	7.5	397.356	0
5702614	C8 ceramide			C26H51NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCC)O	APDLCSPGWPLYEQ-WRBRXSDHSA-N	No	8.5	425.387	0
5283562	Laurylsphingosine		HMDB0004947	C30H59NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCC)O	HXFPPRPLRSPNIB-VARSQMIESA-N	No	10.7	481.449	0
5282310	C14 Ceramide	C13916	HMDB0011773	C32H63NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCC)O	ZKRPGPZHULJLKJ-JHRQRACZSA-N	No	11.8	509.481	0
5283564	N-Palmitoylsphingosine		HMDB0004949	C34H67NO3	CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	YDNKGFDKKRUKPY-TURZORIXSA-N	No	12.9	537.512	0
5283565	C18 Ceramide		HMDB0004950	C36H71NO3	CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	VODZWWMEJITOND-NXCSZAMKSA-N	No	13.9	565.543	0
5283566	N-arachidoyl-D-erythro-sphingosine		HMDB0004951	C38H75NO3	CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	XWBWIAOWSABHFI-NUKVNZTCSA-N	No	15	593.575	0
5283567	C22 Ceramide		HMDB0004952	C40H79NO3	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	KEPQASGDXIEOIL-GLQCRSEXSA-N	No	16.1	621.606	0
17756770	n-methylsphingosine			C19H37NO3	CCCCCCCCCCCCCC=CC(C(CO)NC=O)O	PTGGMPLMNDBPGB-CXISOLTFSA-N	No	5.6	327.277	0
5283571	C24 Ceramide		HMDB0004956	C42H83NO3	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	ZJVVOYPTFQEGPH-AUTSUKAISA-N	No	17.2	649.637	0
46891761	182493-45-4			C29H59N2O6P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC)O	AHZZHULAOVWYNO-RRKDMDGFSA-N	No	6.9	562.411	0
44260123	N-(dodecanoyl)-sphing-4-enine-1-phosphocholine		HMDB0012096	C35H71N2O6P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC)O	HZCLJRFPXMKWHR-FEBLJDHQSA-N	No	10.1	646.505	0
16045195	Arsucame			C39H50ClN3O9	CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FNDVKMABQZJHKI-GMDKYCAISA-N	Yes	NA	739.324	0
9416	testosterone enanthate	"C08157;D00958"	HMDB0005814	C26H40O3	CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	VOCBWIIFXDYGNZ-IXKNJLPQSA-N	No	6.3	400.298	0
105071	Deoxypyridinoline			C18H28N4O7	C1=C(C(=C(C=[N+]1CCCCC(C(=O)[O-])N)O)CC(C(=O)O)N)CCC(C(=O)O)N	ZAHDXEIQWWLQQL-RDBSUJKOSA-N	No	-7.6	412.196	0
2145	aminoglutethimide	"C07617;D00574"	HMDB0014501	C13H16N2O2	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N	ROBVIMPUHSLWNV-UHFFFAOYSA-N	No	1.2	232.121	0
11273	formestane	D07260		C19H26O3	CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O	OSVMTWJCGUFAOD-KZQROQTASA-N	No	2.6	302.188	0
19090	megestrol	"C07120;D08167"		C22H30O3	CC1=CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C	VXIMPSPISRVBPZ-NWUMPJBXSA-N	No	2.6	342.219	0
11683	MEGESTROL ACETATE	"C08151;D00952"		C24H32O4	CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C	RQZAXGRLVPAYTJ-GQFGMJRRSA-N	No	3.1	384.23	0
9904	nandrolone	"C07254;D08250"	HMDB0002725	C18H26O2	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34	NPAGDVCDWIYMMC-IZPLOLCNSA-N	No	2.6	274.193	0
9677	NANDROLONE DECANOATE	"C08154;D00955"	HMDB0015694	C28H44O3	CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C	JKWKMORAXJQQSR-MOPIKTETSA-N	No	7.3	428.329	0
22833547	iodothyronine			C15H14INO4	C1=CC(=CC=C1CC(C(=O)O)NI)OC2=CC=C(C=C2)O	VSWSDTLXDWESGZ-AWEZNQCLSA-N	No	0.6	398.997	0
229455	Nandrolone phenpropionate	"C08155;D00956"	HMDB0015119	C27H34O3	CC12CCC3C(C1CCC2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CCC35	UBWXUGDQUBIEIZ-QNTYDACNSA-N	No	5.1	406.251	0
6422	Trifluoroacetic acid		HMDB0014118	C2HF3O2	C(=O)(C(F)(F)F)O	DTQVDTLACAAQTR-UHFFFAOYSA-N	No	0.9	113.993	0
50465	Fluroxypyr	C18858		C7H5Cl2FN2O3	C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F	MEFQWPUMEMWTJP-UHFFFAOYSA-N	No	1.8	253.966	0
439520	Bile salt	C01558		C24H40O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	BHQCQFFYRZLCQQ-UMZBRFQRSA-N	No	3.6	408.288	0
73364	calpeptin	C11256		C20H30N2O4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	PGGUOGKHUUUWAF-ROUUACIJSA-N	No	3.9	362.221	0
57054	FURA-2			C29H27N3O14	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O	YFHXZQPUBCBNIP-UHFFFAOYSA-N	No	2.9	641.149	0
6410	TERT-BUTYL HYDROPEROXIDE			C4H10O2	CC(C)(C)OO	CIHOLLKRGTVIJN-UHFFFAOYSA-N	No	0.6	90.068	0
2462	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-UHFFFAOYSA-N	No	2.5	430.236	0
54910	Cicletanine	D03487		C14H12ClNO2	CC1=NC=C2C(OCC2=C1O)C3=CC=C(C=C3)Cl	CVKNDPRBJVBDSS-UHFFFAOYSA-N	No	2.4	261.056	0
5825	Ditab	D02078		C18H28N2O4S	CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O	PYHRZPFZZDCOPH-QXGOIDDHSA-N	Yes	NA	368.177	0
10251	FLAVANONE	C00766		C15H12O2	C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3	ZONYXWQDUYMKFB-UHFFFAOYSA-N	No	3.2	224.084	0
10236	NINHYDRIN			C9H6O4	C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O	FEMOMIGRRWSMCU-UHFFFAOYSA-N	No	0.1	178.027	0
19079951	arginine citrulline			C12H27N7O5	C(CC(C(=O)O)N)CNC(=O)N.C(CC(C(=O)O)N)CN=C(N)N	XGUJSNGKOSQTKD-UHFFFAOYSA-N	Yes	NA	349.207	0
24479	Tin dichloride			Cl2Sn	Cl[Sn]Cl	AXZWODMDQAVCJE-UHFFFAOYSA-L	No	NA	189.84	0
16683004	FENBUTATIN OXIDE	C15435	HMDB0031788	C60H78OSn2	CC(C)(C[Sn](CC(C)(C)C1=CC=CC=C1)(CC(C)(C)C2=CC=CC=C2)O[Sn](CC(C)(C)C3=CC=CC=C3)(CC(C)(C)C4=CC=CC=C4)CC(C)(C)C5=CC=CC=C5)C6=CC=CC=C6	HOXINJBQVZWYGZ-UHFFFAOYSA-N	No	NA	1052.409	0
644280	5817-39-0	C07639		C15H12I3NO4	C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I	HZCBWYNLGPIQRK-LBPRGKRZSA-N	No	1.7	650.79	0
6369	Vinylidene fluoride	C19547		C2H2F2	C=C(F)F	BQCIDUSAKPWEOX-UHFFFAOYSA-N	No	1.3	64.012	0
11313	Congo red	C14078		C32H22N6Na2O6S2	C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]	IQFVPQOLBLOTPF-UHFFFAOYSA-L	Yes	NA	696.084	0
888	magnesium ion	C00305	HMDB0000547	Mg+2	[Mg+2]	JLVVSXFLKOJNIY-UHFFFAOYSA-N	No	NA	23.985	2
5360315	MAGNESIUM CHLORIDE	C07755		Cl2Mg	[Mg+2].[Cl-].[Cl-]	TWRXJAOTZQYOKJ-UHFFFAOYSA-L	Yes	NA	93.923	0
6438367	Bicyclo-PGEM			C20H30O4	CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O	CGCZPIJMGKLVTQ-GQCTYLIASA-N	No	3.1	334.214	0
10836	METHAMPHETAMINE	"C07164;D08187"	HMDB0015517	C10H15N	CC(CC1=CC=CC=C1)NC	MYWUZJCMWCOHBA-VIFPVBQESA-N	No	2.1	149.12	0
4911	probenecid	"C07372;D00475"	HMDB0015166	C13H19NO4S	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O	DBABZHXKTCFAPX-UHFFFAOYSA-N	No	3.2	285.103	0
5282181	alfacalcidol	D01518	HMDB0015504	C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-AVJTYSNKSA-N	No	6.8	400.334	0
134824576	Nal-Ala-Trp-D-Phe-Lys-NH2			C42H50N8O5	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)N	SHEHKUACXBSAGY-GAXGVYBQSA-N	No	2.7	746.39	0
6918245	Pralmorelin			C45H55N9O6	CC(C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCCN)C(=O)N)N	HRNLPPBUBKMZMT-RDRUQFPZSA-N	No	2.5	817.428	0
135398738	dacarbazine	"C06936;D00288"		C6H10N6O	CN(C)N=NC1=C(NC=N1)C(=O)N	FDKXTQMXEQVLRF-ZHACJKMWSA-N	No	-0.6	182.092	0
135659032	CVD protocol			C59H81Cl2N12O13P	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CN(C)N=NC1=C(NC=N1)C(=O)N.C1CNP(=O)(OC1)N(CCCl)CCCl	DOZBIGGIXKKTNR-GLRORZIUSA-N	Yes	NA	1266.516	0
9881821	silthiofam			C13H21NOSSi	CC1=C(SC(=C1C(=O)NCC=C)[Si](C)(C)C)C	MXMXHPPIGKYTAR-UHFFFAOYSA-N	No	NA	267.111	0
3084398	3-Aminotyrosine			C9H12N2O3	C1=CC(=C(C=C1CC(C(=O)O)N)N)O	POGSZHUEECCEAP-UHFFFAOYSA-N	No	-3.1	196.085	0
14792	MAGNESIUM OXIDE	D01167	HMDB0015458	MgO	O=[Mg]	CPLXHLVBOLITMK-UHFFFAOYSA-N	No	NA	39.98	0
41774	acarbose	"C06802;D00216"		C25H43NO18	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	XUFXOAAUWZOOIT-UGEKTDRHSA-N	No	-8.5	645.248	0
3503	gossypol	C07667	HMDB0040723	C30H30O8	CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C	QBKSWRVVCFFDOT-UHFFFAOYSA-N	No	6.9	518.194	0
165435	isovaleryl-CoA	C02939		C26H44N7O17P3S	CC(C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	UYVZIWWBJMYRCD-ZMHDXICWSA-N	No	-4.3	851.173	0
105075	Iron-Dextran			FeH2O4S	OS(=O)(=O)O.[Fe]	MVZXTUSAYBWAAM-UHFFFAOYSA-N	Yes	NA	153.902	0
21652519	dihydroxybenzylamine			C7H9NO2	C1=CC=C(C=C1)CN(O)O	RPUFERHPLAVBJN-UHFFFAOYSA-N	No	1	139.063	0
44286042	THYMOSIN			C128H216N32O51S	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CS)N	LCJVIYPJPCBWKS-NXPQJCNCSA-N	No	-22	3050.505	0
16130571	Thymalfasin			C129H215N33O55	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C	NZVYCXVTEHPMHE-ZSUJOUNUSA-N	No	-24	3107.507	0
5484727	trandolapril	D00383	HMDB0014660	C24H34N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O	VXFJYXUZANRPDJ-WTNASJBWSA-N	No	2	430.247	0
6334	PROPANE	"D05625;C20783"	HMDB0031630	C3H8	CCC	ATUOYWHBWRKTHZ-UHFFFAOYSA-N	No	1.8	44.063	0
104748	Hydrogen sulfite	C11481		HO3S-	OS(=O)[O-]	LSNNMFCWUKXFEE-UHFFFAOYSA-M	No	-1	80.965	-1
41206	54827-17-7			C16H20N2	CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C	UAIUNKRWKOVEES-UHFFFAOYSA-N	No	3.6	240.163	0
174033	64285-73-0			C16H22Cl2N2	CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C.Cl.Cl	NYNRGZULARUZCC-UHFFFAOYSA-N	Yes	NA	312.116	0
19001	Cleland's reagent			C4H10O2S2	C(C(C(CS)O)O)S	VHJLVAABSRFDPM-UHFFFAOYSA-N	No	-0.4	154.012	0
2800	clomiphene			C26H28ClNO	CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3	GKIRPKYJQBWNGO-UHFFFAOYSA-N	No	7.2	405.186	0
60974	CLOMIPHENE CITRATE			C32H36ClNO8	CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	PYTMYKVIJXPNBD-UHFFFAOYSA-N	Yes	NA	597.213	0
3048800	IN 317			C21H30Br2N2	C[N+]1(CCCC1)CCC[N+]2(CC3=CC=CC4=C3C(=CC=C4)C2)C.[Br-].[Br-]	LAWYDKFLGBYQAA-UHFFFAOYSA-L	Yes	NA	470.076	0
118984459	Ecallantide			C305H442N88O91S8	CCC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)N3)CC(=O)O)CC(=O)O)C)CCCCN)CC6=CC=CC=C6)C)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CO)NC(=O)C(CC8=CN=CN8)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CCC(=O)O)N)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)O)CCSC)CCCCN)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCC(=O)O)CC(=O)N)CCC(=O)N)CC(=O)N)CCCNC(=N)N)CC9=CC=CC=C9)CCC(=O)O)CO)CC(C)C)CCC(=O)O)CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC1=CC=CC=C1)CCC(=O)O)CCC(=O)O)CCC(=O)N)CCCNC(=N)N)C(C)O)CC1=CC=CC=C1)C(C)CC)CC(=O)N)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CNC2=CC=CC=C21)CCCNC(=N)N)CC1=CN=CN1)C)C)CCCNC(=N)N)CC1=CC=C(C=C1)O	VBGWSQKGUZHFPS-FHVLXVBRSA-N	No	-27.9	7052.053	0
141233	Disodium			Na2	[Na][Na]	QXNVGIXVLWOKEQ-UHFFFAOYSA-N	No	NA	45.98	0
2882	cromolyn	"C06928;D07753"	HMDB0015138	C23H16O11	C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O	IMZMKUWMOSJXDT-UHFFFAOYSA-N	No	1.9	468.069	0
56841936	KAOLIN			Al2H4O9Si2	O.O.O=[Al]O[Si](=O)O[Si](=O)O[Al]=O	NLYAJNPCOHFWQQ-UHFFFAOYSA-N	Yes	NA	257.902	0
9576037	Pymetrozine	C18590		C10H11N5O	CC1=NNC(=O)N(C1)N=CC2=CN=CC=C2	QHMTXANCGGJZRX-WUXMJOGZSA-N	No	0	217.096	0
44299732	ang I			C63H93N17O12	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)C(C(CC(C)C)C(=O)C)N)NC(=O)C(C5=CC=C(C=C5)O)NCC(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	AZSXKTYFSLKNEF-UHFFFAOYSA-N	No	-1.5	1279.719	0
25078015	Fibrinopeptide A			C63H97N19O26	CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C)N	JWICNZAGYSIBAR-LEEGLKINSA-N	No	-9.9	1535.685	0
2583	CARTEOLOL	"C06874;D07624"	HMDB0014662	C16H24N2O3	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O	LWAFSWPYPHEXKX-UHFFFAOYSA-N	No	1	292.179	0
3114	disopyramide	"C06965;D00303"	HMDB0014425	C21H29N3O	CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C	UVTNFZQICZKOEM-UHFFFAOYSA-N	No	3.2	339.231	0
6441172	Bistheonellide A			C74H128O20	CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC	CNXAVQHYRALFDY-VIPNGKGCSA-N	No	9.9	1336.9	0
65219	Tetramethylrhodamine			C24H23ClN2O7	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)O.[O-]Cl(=O)(=O)=O	PQIPFCFHSJBFSV-UHFFFAOYSA-N	Yes	NA	486.119	0
13342	vinblastine			C46H58N4O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	JXLYSJRDGCGARV-CFWMRBGOSA-N	No	3.7	810.42	0
54677470	meloxicam	"C08169;D00969"	HMDB0014952	C14H13N3O4S2	CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	No	3	351.035	0
2732	chlorthalidone	D00272	HMDB0014455	C14H11ClN2O4S	C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O	JIVPVXMEBJLZRO-UHFFFAOYSA-N	No	0.9	338.013	0
54680692	PHENPROCOUMON	D05457	HMDB0015081	C18H16O3	CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	DQDAYGNAKTZFIW-UHFFFAOYSA-N	No	3.6	280.11	0
6452228	Magnum			C23H26ClN3O6S	CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C.C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl	XQMVBICWFFHDNN-UHFFFAOYSA-N	Yes	NA	507.123	0
66868	Porphine	C05113	HMDB0000839	C20H14N4	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2	JZRYQZJSTWVBBD-UHFFFAOYSA-N	No	3.9	310.122	0
657262	DITHIZONE			C13H12N4S	C1=CC=C(C=C1)NNC(=S)N=NC2=CC=CC=C2	UOFGSWVZMUXXIY-UHFFFAOYSA-N	No	4.2	256.078	0
55361	GUSPERIMUS TRIHYDROCHLORIDE	D01566		C17H40Cl3N7O3	C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O.Cl.Cl.Cl	AXSPHUWXYSZPBG-UHFFFAOYSA-N	Yes	NA	495.226	0
5426	thalidomide	"C07910;D00754"	HMDB0015175	C13H10N2O4	C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O	UEJJHQNACJXSKW-UHFFFAOYSA-N	No	0.3	258.064	0
135401907	allopurinol	D00224	HMDB0014581	C5H4N4O	C1=NNC2=C1C(=O)NC=N2	OFCNXPDARWKPPY-UHFFFAOYSA-N	No	-0.7	136.039	0
135403657	guanylyl imidodiphosphate			C10H17N6O13P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N	UQABYHGXWYXDTK-UUOKFMHZSA-N	No	-6	522.007	0
108223	154-17-6		HMDB0062477	C6H12O5	C(C=O)C(C(C(CO)O)O)O	VRYALKFFQXWPIH-PBXRRBTRSA-N	No	-2.9	164.068	0
5284616	Rapamycin			C51H79NO13	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC	QFJCIRLUMZQUOT-HPLJOQBZSA-N	No	6	913.555	0
45266826	mephedrone		HMDB0041923	C11H15NO	CC1=CC=C(C=C1)C(=O)C(C)NC	YELGFTGWJGBAQU-UHFFFAOYSA-N	No	2	177.115	0
16211032	cellulose		HMDB0033368	C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-WFVLMXAXSA-N	No	-4.7	342.116	0
4413	Nafamostat	D08240		C19H17N5O2	C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N	MQQNFDZXWVTQEH-UHFFFAOYSA-N	No	2	347.138	0
5311180	Nafamostat mesylate	D01670		C21H25N5O8S2	CS(=O)(=O)O.CS(=O)(=O)O.C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N	SRXKIZXIRHMPFW-UHFFFAOYSA-N	Yes	NA	539.114	0
53477781	11-Dehydro-txb2		HMDB0004242	C20H32O6	CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O	KJYIVXDPWBUJBQ-SOGWKEBJSA-N	No	2.6	368.22	0
66773961	Prostacyclin PGI2			C40H64O10	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O.CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O	TVZLCUHFPMBWRR-CAISMRDJSA-N	Yes	NA	704.45	0
5342	sulfinpyrazone	"C07317;D00449"	HMDB0015269	C23H20N2O3S	C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4	MBGGBVCUIVRRBF-UHFFFAOYSA-N	No	2.3	404.119	0
122196	triiodothyronine sulfate		HMDB0003036	C15H12I3NO7S	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)OS(=O)(=O)O	XBQYQXVJBNDCGY-LBPRGKRZSA-N	No	1.1	730.747	0
107564	3,3'-Diiodo-L-thyronine			C15H13I2NO4	C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I	CPCJBZABTUOGNM-LBPRGKRZSA-N	No	1.1	524.893	0
6658	METHYL METHACRYLATE	"C14527;C19504"	HMDB0032385	C5H8O2	CC(=C)C(=O)OC	VVQNEPGJFQJSBK-UHFFFAOYSA-N	No	1.4	100.052	0
16131923	TEICOPLANIN			C88H97Cl2N9O33	CCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O	BJNLLBUOHPVGFT-QRZIFLFXSA-N	No	0.5	1877.557	0
14969	VANCOMYCIN	"C06689;D00212"	HMDB0014653	C66H75Cl2N9O24	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O	MYPYJXKWCTUITO-LYRMYLQWSA-N	No	-2.6	1447.43	0
461399	Sitafloxacin			C19H18ClF2N3O3	C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F	PNUZDKCDAWUEGK-CYZMBNFOSA-N	No	0.7	409.1	0
60464	sparfloxacin	"C07662;D00590"	HMDB0015339	C19H22F2N4O3	CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F	DZZWHBIBMUVIIW-DTORHVGOSA-N	No	0.1	392.166	0
27284	ferrous ion	C14818	"HMDB0000692;HMDB0015531"	Fe+2	[Fe+2]	CWYNVVGOOAEACU-UHFFFAOYSA-N	No	NA	55.935	2
16130140	Gramicidinum			C99H140N20O17	CC(C)CC(C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC(C)C)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NCCO)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)C)NC=O	ZWCXYZRRTRDGQE-SORVKSEFSA-N	No	10.7	1882.074	0
73357	Gramicidin S	C11218		C60H92N12O10	CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5	IUAYMJGZBVDSGL-XNNAEKOYSA-N	No	4.6	1140.706	0
71567	D-phenylalanine	C02265		C9H11NO2	C1=CC=C(C=C1)CC(C(=O)O)N	COLNVLDHVKWLRT-MRVPVSSYSA-N	No	-1.5	165.079	0
164313	Tyr-gly-glu-pro-lys-leu-asp-ala-gly-val-NH2			C47H74N12O15	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NCC(=O)NC(C(C)C)C(=O)N)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	KBSORCBSCSOBHH-IHJZLXGESA-N	No	-6.8	1046.54	0
160669	n2-methyl-l-glutamine			C6H12N2O3	CNC(CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-BYPYZUCNSA-N	No	-3.6	160.085	0
91499	Prochlorperazine edisylate	D02609		C22H30ClN3O6S3	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(CS(=O)(=O)O)S(=O)(=O)O	SWOUGRBFXFILIB-UHFFFAOYSA-N	Yes	NA	563.099	0
133881	3-[2,3-Dihydro-2,2-dimethylbenzofuran-7-yl]-5-methoxy-1,3,4-oxadiazol-2(3H)-one			C13H14N2O4	CC1(CC2=C(O1)C(=CC=C2)N3C(=O)OC(=N3)OC)C	WTUKKAOMXJCRLH-UHFFFAOYSA-N	No	2.5	262.095	0
128491	YM 16638			C18H22N2O5S3	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCSC2=NN=C(S2)SCC(=O)O	RRUNJEUMTFLLDY-UHFFFAOYSA-N	No	4.9	442.069	0
65502	PIRMENOL	D08394		C22H30N2O	CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C	APUDBKTWDCXQJA-QIDMFYOTSA-N	No	4	338.236	0
14788	Iron disulfide			FeS2	S=[Fe]=S	NFMAZVUSKIJEIH-UHFFFAOYSA-N	No	NA	119.879	0
31298	Tetrakis(hydroxymethyl)phosphonium chloride			C4H12ClO4P	C(O)[P+](CO)(CO)CO.[Cl-]	AKXUUJCMWZFYMV-UHFFFAOYSA-M	Yes	NA	190.016	0
132774	78014-96-7			C7H9N5O2	C1=NC2=C(N1)C(=NC(=N2)N)OCCO	BXWLIVQJPQLQDN-UHFFFAOYSA-N	No	-0.9	195.076	0
254855	Integerrimine			C18H25NO5	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C	HKODIGSRFALUTA-UHFFFAOYSA-N	No	1.1	335.173	0
134187	83200-90-2			C7H10BrN3O4	COCC(CN1C=C(N=C1[N+](=O)[O-])Br)O	LCTAABLXXZRHCO-UHFFFAOYSA-N	No	0.5	278.985	0
114756	(E)-2-amino-4-(phosphonomethyl)hept-3-enoic acid			C8H16NO5P	CCCC(=CC(C(=O)O)N)CP(=O)(O)O	ZEFQYTSQDVUMEU-UHFFFAOYSA-N	No	-3.1	237.077	0
130588	YS-201			C24H31N3O6	CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN3CCCCC3)C)C	LBSRZVRITCRLIU-UHFFFAOYSA-N	No	3.8	457.221	0
120737	Nisentil			C16H24ClNO2	CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2.Cl	LFLUADVCIBEPQJ-MELYUZJYSA-N	Yes	NA	297.15	0
66393	Estradiol-2,3-quinone			C18H22O3	CC12CCC3C(C1CCC2O)CCC4=CC(=O)C(=O)C=C34	LBSRSXWOMYPVBY-XSSYPUMDSA-N	No	1.8	286.157	0
164630	Butrin	C09616		C27H32O15	C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O	QVCQYYYTMIZOGK-VQBAZXIRSA-N	No	-1.8	596.174	0
124096	UNII-L98I16887E			C11H10N4O2	CC(=NNC1=NN=CC2=CC=CC=C21)C(=O)O	CXGHHASVNBBLOU-UHFFFAOYSA-N	No	1.9	230.08	0
1293	(R)-methanandamide			C23H39NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO	SQKRUBZPTNJQEM-UHFFFAOYSA-N	No	5.8	361.298	0
174034	64318-77-0			C22H36O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)O)O)O	QKSCEMRWJSJFCT-HNBVOPMISA-N	No	3.9	380.256	0
14181	beta-nicotinamide ribose monophosphate		HMDB0059645	C11H16N2O8P+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N	DAYLJWODMCOQEW-TURQNECASA-O	No	-3.4	335.064	1
476987	L-I-OddU			C8H9IN2O5	C1C(OC(O1)CO)N2C=C(C(=O)NC2=O)I	GFRQBEMRUYIKAQ-WDSKDSINSA-N	No	-1	339.956	0
60939	UNII-74QU6P2934			C23H28ClN5O3	CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)N=CC3=CC=C(O3)C4=CC=C(C=C4)Cl	MREBEPTUUMTTIA-UHFFFAOYSA-N	No	3.2	457.188	0
119871	Fluocortolone Pivalate	D07973		C27H37FO5	CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1C(=O)COC(=O)C(C)(C)C)C)O)C)F	XZBJVIQXJHGUBE-HZMVJJPJSA-N	No	4.4	460.263	0
152864	Aclacinomycin Y1			C42H51NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C=CC(=O)C(O7)C)O)N(C)C)O	ADCDIHNCUQOKFP-UHFFFAOYSA-N	No	3.8	809.326	0
459889	GM211676A			C29H42O7	CCCOC1C(OC(C2C1O2)OCC34CC5C(CCC5C6(C3(C(=CC4C6)C(C)C)C(=O)O)C=O)C)C	ALFYRHAHUQXBPL-RASJWZKCSA-N	No	3.4	502.293	0
152248	2-Amino-4,5-hexadienoic acid			C6H9NO2	C=C=CCC(C(=O)O)N	LUYLVPILJAHRJD-UHFFFAOYSA-N	No	-2.7	127.063	0
60938	UNII-6E6VJP68KR			C23H30Cl3N5O3	CN1CCN(CC1)CCCCN2C(=O)CN(C2=O)N=CC3=CC=C(O3)C4=CC=C(C=C4)Cl.Cl.Cl	HHPSICLSNHCSNZ-UHFFFAOYSA-N	Yes	NA	529.141	0
326549	Corydalin			C22H27NO4	CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC	VRSRXLJTYQVOHC-UHFFFAOYSA-N	No	3.6	369.194	0
86554	Palmitoyllysolectithin			C24H50NO7P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	ASWBNKHCZGQVJV-UHFFFAOYSA-N	No	5.6	495.332	0
81143	6-chloroquinoxaline-2,3-diol			C8H5ClN2O2	C1=CC2=C(C=C1Cl)NC(=O)C(=O)N2	RNOLFZACEWWIHP-UHFFFAOYSA-N	No	0.8	196.004	0
150991	Mandelohydroxamic acid			C8H9NO3	C1=CC=C(C=C1)C(C(=O)NO)O	MLFRTFJESPROFS-UHFFFAOYSA-N	No	-0.1	167.058	0
194319	Gly-pro-NA			C17H19N3O2	C1CC(N(C1)C2=CC=CC3=CC=CC=C32)C(=O)NC(=O)CN	ISYRZPSFPJOYCQ-HNNXBMFYSA-N	No	2	297.148	0
67402	Estradiol-3,4-quinone			C18H22O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=O)C4=O	XVPUMLOTNZVTSL-ZHIYBZGJSA-N	No	2.3	286.157	0
2552	69552-46-1			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	XZFRIPGNUQRGPI-UHFFFAOYSA-N	No	3.2	350.246	0
493954	Acridine Red 3B			C15H15N2O+	CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2	AZJKFDJTOJCKAN-UHFFFAOYSA-O	No	2.3	239.118	1
119357	AF-DX 384			C27H38N6O2	CCCN(CCC)CC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	MZDYABXXPZNUCT-UHFFFAOYSA-N	No	2.8	478.306	0
23648	Aflatoxin B2 alpha		HMDB0035208	C17H14O6	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1	WWSYXEZEXMQWHT-UHFFFAOYSA-N	No	1.3	314.079	0
485851	Sordarin			C27H40O8	CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C(C(C(O5)C)OC)O)O	OGGVRVMISBQNMQ-YPBSLCSMSA-N	No	1.5	492.272	0
92806	Drofenine hydrochloride			C20H32ClNO2	CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2.Cl	WIELVDXKOYPANK-UHFFFAOYSA-N	Yes	NA	353.212	0
64775	Pinacidil pyridine N-oxide			C13H19N5O	CC(C(C)(C)C)N=C(NC#N)N=C1C=CN(C=C1)O	DQRXZTGBHIYUGA-UHFFFAOYSA-N	No	2	261.159	0
107699	Cgp 35348			C8H20NO4P	CCOC(OCC)P(=O)(CCCN)O	QIIVUOWTHWIXFO-UHFFFAOYSA-N	No	-3.3	225.113	0
32413	Normeperidine hydrochloride			C14H20ClNO2	CCOC(=O)C1(CC[NH2+]CC1)C2=CC=CC=C2.[Cl-]	BBWMASBANDIFMV-UHFFFAOYSA-N	Yes	NA	269.118	0
119348	Bim 23014 C			C54H71N11O10S2	CCCC(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)N	RLNIYTXNFXRFKR-ONAWYWRUSA-N	No	2.5	1097.483	0
124212	Glutathionedopa			C19H26N4O10S	C1=C(C=C(C(=C1O)O)SCC(C(=O)N(CC(=O)O)C(=O)CCC(C(=O)O)N)N)CC(C(=O)O)N	OLMDBOVNULDFIT-DCAQKATOSA-N	No	-9.2	502.137	0
6904	87-79-6			C6H12O6	C(C(C(C(C(=O)CO)O)O)O)O	BJHIKXHVCXFQLS-OTWZMJIISA-N	No	-3.2	180.063	0
66850	4-Nitrobenzenediazonium chloride			C6H4ClN3O2	C1=CC(=CC=C1[N+]#N)[N+](=O)[O-].[Cl-]	GAVPOWTXUZVFML-UHFFFAOYSA-M	Yes	NA	184.999	0
441747	Mesaconitine	C08698		C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-TUWOXVOMSA-N	No	-0.1	631.299	0
133223	Ferene			C16H10N4O8S2	C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(O3)S(=O)(=O)O)C4=CC=C(O4)S(=O)(=O)O	JADQARCBSBASKV-UHFFFAOYSA-N	No	-0.5	449.994	0
78738	5039-78-1			C9H18ClNO2	CC(=C)C(=O)OCC[N+](C)(C)C.[Cl-]	RRHXZLALVWBDKH-UHFFFAOYSA-M	Yes	NA	207.103	0
265249	MLS002703591			C20H22O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(C#C)O	GVDMJXQHPUYPHP-UHFFFAOYSA-N	No	1.8	294.162	0
91725	Cordium	D00631		C24H37ClN2O2	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3.O.Cl	UEECHQPWQHYEDE-UHFFFAOYSA-N	Yes	NA	420.254	0
173614	GR-144053			C18H27N5O2	C1CN(CCC1N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)CC(=O)O	QGEGSJUSWLLZLH-UHFFFAOYSA-N	No	-1.3	345.216	0
123851	UNII-4A0UG9NR9K			C25H45FeN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)[O-])[O-])[O-].[Fe+3]	SRMBQCVUAVULDJ-UHFFFAOYSA-N	Yes	NA	613.265	0
99280	N,N-Diacetylcystine			C10H16N2O6S2	CC(=O)NC(CSSCC(C(=O)O)NC(=O)C)C(=O)O	YTPQSLLEROSACP-OCAPTIKFSA-N	No	-0.4	324.045	0
133194	Prolyl-phenylalanyl-N-heptylargininamide			C27H45N7O3	CCCCCCCNC(CCCN=C(N)N)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2	VZEZHRBPRXCAAY-VJBWXMMDSA-N	No	2.5	515.358	0
114813	UNII-V9WYZ7QMDT			C16H20N2O6	C1CC(=O)N(C1=O)C(=O)CCCCCCC(=O)N2C(=O)CCC2=O	GFTIUQBZNJERFZ-UHFFFAOYSA-N	No	-0.7	336.132	0
158384	Ritetronium			C40H42N4O4+2	CC[N+]1(CCCCC1)C2=CC=C(C=C2)N3C(=O)C4=C5C(=CC=C6C5=C(C=C4)C(=O)N(C6=O)C7=CC=C(C=C7)[N+]8(CCCCC8)CC)C3=O	IZNKAARAKCURSY-UHFFFAOYSA-N	No	6.5	642.321	2
198334	54856-23-4	D01592		C10H20N2O6S2	CNCCC1=CC=CC=N1.CS(=O)(=O)O.CS(=O)(=O)O	ZBJJDYGJCNTNTH-UHFFFAOYSA-N	Yes	NA	328.076	0
108017	16,16-dimethyl Prostaglandin E1			C22H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	RQOFITYRYPQNLL-HNBVOPMISA-N	No	4	382.272	0
107691	Ici-174864			C34H46N4O6	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(CC2=CC=C(C=C2)O)N(CC=C)CC=C	BGJPRBZZLWCLJW-AWCRTANDSA-N	No	2.8	606.342	0
200119	Calystigine			C21H23NO5	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[OH-]	FQXRAAFEBRSBND-UHFFFAOYSA-M	Yes	NA	369.158	0
148193	192185-68-5			C27H22Cl2N4O	CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N	PLHJCIYEEKOWNM-UHFFFAOYSA-N	No	4.1	488.117	0
122033	Vofopitant [INN]			C21H23F3N6O	COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CNC3CCCNC3C4=CC=CC=C4	XILNRORTJVDYRH-UHFFFAOYSA-N	No	3.1	432.189	0
56207	SARAFLOXACIN HYDROCHLORIDE	D05802		C20H18ClF2N3O3	C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.Cl	KNWODGJQLCISLC-UHFFFAOYSA-N	Yes	NA	421.1	0
122179	dimephosphon			C8H17O4P	CC(=O)CC(C)(C)P(=O)(OC)OC	MOMJYWJXUNIBGJ-UHFFFAOYSA-N	No	-0.3	208.086	0
44462	Ciramadol HCl	D03524		C15H24ClNO2	CN(C)C(C1CCCCC1O)C2=CC(=CC=C2)O.Cl	XBNIHQOJYIOGEU-HWKASLJMSA-N	Yes	NA	285.15	0
67096	4-Hedb			C32H32O5	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6	QDVOPEJPVDIRMO-IZUDCGBRSA-N	No	7.2	496.225	0
7203	o-Phenetidine			C8H11NO	CCOC1=CC=CC=C1N	ULHFFAFDSSHFDA-UHFFFAOYSA-N	No	1.5	137.084	0
148160	CHEMBL500853			C39H48N4O4	CCCCCCOC(C)C1=C(C2=NC1=CC3=NC(=CC4=C(C5=C(CC(=C6C(C(C(=C2)N6)C)CCC(=O)O)C5=N4)O)C)C(=C3C)CC)C	PUUBADHCONCMPA-USOGPTGWSA-N	No	4.2	636.368	0
124675	N-Benzyloxycarbonylvalylprolinal			C18H24N2O4	CC(C)C(C(=O)N1CCCC1C=O)NC(=O)OCC2=CC=CC=C2	QRONLDFFPZYHDZ-LYKKTTPLSA-N	No	2.4	332.174	0
83228	Lysine, 5-hydroxy-			C6H14N2O3	C(CC(C(=O)O)N)C(CN)O	YSMODUONRAFBET-AKGZTFGVSA-N	No	-4.2	162.1	0
442971	alpha-Chaconine	C10796		C45H73NO14	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C	TYNQWWGVEGFKRU-AJDPQWBVSA-N	No	1.8	851.503	0
104300	52722-53-9			C11H7N3Na2O2	C1=CC=NC(=C1)N=NC2=C(C=C(C=C2)[O-])[O-].[Na+].[Na+]	PLPXLPIVACDMSI-UHFFFAOYSA-L	Yes	NA	259.033	0
93110	4-Chloro-2-methylbenzenediazonium			C7H6ClN2+	CC1=C(C=CC(=C1)Cl)[N+]#N	AJGKQVJZDWHQHJ-UHFFFAOYSA-N	No	3.6	153.022	1
154437	Watanidipine hydrochloride	D01933		C41H44Cl2N4O6	CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl	MVMIPBPFTZGTBS-UHFFFAOYSA-N	Yes	NA	758.264	0
456832	oleandomycin			C35H61NO12	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	RZPAKFUAFGMUPI-ZRLKJDMJSA-N	No	2.6	687.419	0
92303	Meclozine hydrochloride			C25H28Cl2N2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl	GJNMJOHYRWHJQB-UHFFFAOYSA-N	Yes	NA	426.163	0
442076	Pleuromutilin	C09169		C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-ZXVYJXQESA-N	No	3.5	378.241	0
440175	3-Hydroxyaspartic acid			C4H7NO5	C(C(C(=O)O)O)(C(=O)O)N	YYLQUHNPNCGKJQ-PIKHSQJKSA-N	No	-4.4	149.032	0
129261	Acetamide,N-hydroxy-N-[3-(5,6,7,8-tetrahydro-2-naphthalenyl)-2-propen-1-yl]-			C15H19NO2	CC(=O)N(CC=CC1=CC2=C(CCCC2)C=C1)O	VGYAMSPCWFTNGH-UHFFFAOYSA-N	No	2.7	245.142	0
3505	GR-89696			C19H25Cl2N3O3	COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	HJUAKZYKCANOOZ-UHFFFAOYSA-N	No	2.8	413.127	0
175146	gamma-Glutamylsulfamethoxazole			C15H18N4O6S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(CCC(=O)N)C(=O)O	BJGMCBVGOYXEBZ-LBPRGKRZSA-N	No	0.4	382.095	0
159459	Cl 13850			C8H14N4O3S2	CC(=O)NC1=NN=C(S1)S(=O)(=O)NC(C)(C)C	XQSQJQIWDZTQCE-UHFFFAOYSA-N	No	1.5	278.051	0
14706	PHENAZOCINE HYDROBROMIDE			C22H28BrNO	CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O.Br	MNMGNPZLUMHSKK-UHFFFAOYSA-N	Yes	NA	401.135	0
65384	L-Glutamic acid-L-tyrosine copolymer			C14H20N2O7	C1=CC(=CC=C1CC(C(=O)O)N)O.C(CC(=O)O)C(C(=O)O)N	LZKJGAQEZMGEBN-YYTBSQRUSA-N	Yes	NA	328.127	0
132469	omega-N-Hydroxymethylarginine			C7H16N4O3	C(CC(C(=O)O)N)CN=CNNCO	RELZVJIVLIFAIG-LURJTMIESA-N	No	-4	204.122	0
230076	mithramycin a			C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-UHFFFAOYSA-N	No	0.6	1084.473	0
84976	1190-53-0	D02206		C6H16ClN5	CCCCN=C(N)N=C(N)N.Cl	KKLWSPPIRBIEOV-UHFFFAOYSA-N	Yes	NA	193.109	0
429694	Estomicina			C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	AWMFUEJKWXESNL-UHFFFAOYSA-N	Yes	NA	1055.643	0
122053	Celestone-R			C46H61F2O14P	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C.CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C	LXGQHDUCNDGTDB-PAMNCVQHSA-N	Yes	NA	906.377	0
92146	UNII-639K0T34IK			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O)O)O	RXVWSYJTUUKTEA-CGQAXDJHSA-N	No	-7.2	504.169	0
44155	CCRIS 3490			C17H25ClN2O3	CC(C)(C)[NH2+]CC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.[Cl-]	SGPGESCZOCHFCL-UHFFFAOYSA-N	Yes	NA	340.155	0
68628	Tetramisole hydrochloride	"C11337;D06091"		C11H13ClN2S	C1CSC2=NC(CN21)C3=CC=CC=C3.Cl	LAZPBGZRMVRFKY-UHFFFAOYSA-N	Yes	NA	240.049	0
92942	Dextromoramide tartrate	D07808		C29H38N2O8	CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4.C(C(C(=O)O)O)(C(=O)O)O	ACRMUSVWIFZVSM-JTHHODAVSA-N	Yes	NA	542.263	0
32153	23948-77-8			C14H12O2	C1=CC=C(C=C1)C2=CC(=CC=C2)CC(=O)O	VLQLJPWPRYUYMK-UHFFFAOYSA-N	No	3.2	212.084	0
121317	Difril			C24H28ClN	CC(CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3.Cl	MZICOCXOCXGTEM-UHFFFAOYSA-N	Yes	NA	365.191	0
17248	TETRAPENTYLAMMONIUM IODIDE			C20H44IN	CCCCC[N+](CCCCC)(CCCCC)CCCCC.[I-]	FBLZDUAOBOMSNZ-UHFFFAOYSA-M	Yes	NA	425.252	0
123858	107091-89-4			C26H24N2O3S2	CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC=CC=C2SC1=CC3=CC=[N+](C4=CC=CC=C34)C	ACOJCCLIDPZYJC-UHFFFAOYSA-M	Yes	NA	476.123	0
71829	Chlorproethazine hydrochloride	D07685		C19H24Cl2N2S	CCN(CC)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl	XXQMDKCWUYZXOF-UHFFFAOYSA-N	Yes	NA	382.104	0
150611	Ertapenem disodium			C22H23N3Na2O7S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)[O-])C(C)O.[Na+].[Na+]	KMVRATCHVMUJHM-SHZCTIMHSA-L	Yes	NA	519.105	0
107801	80181-31-3			C9H18O6	CCC(CC(=O)O)O.CC(CC(=O)O)O	IUPHTVOTTBREAV-UHFFFAOYSA-N	Yes	NA	222.11	0
119512	Murnac-tripeptide			C26H44N6O14	CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)O)C(=O)N)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)O	NMAKGCMEDYICRN-UHFFFAOYSA-N	No	-7.7	664.292	0
301774	Carminomycin I			C26H27NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(=O)C)O)N)O	XREUEWVEMYWFFA-RAHGCLRASA-N	No	1.5	513.163	0
37461	BUTACLAMOL			C25H31NO	CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O	ZZJYIKPMDIWRSN-TZBSWOFLSA-N	No	5	361.241	0
174707	Stronger neominophagen C			C52H85N3O22S2	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.CSCCC(C(=O)O)N.C(C(C(=O)O)N)S.C(C(=O)O)N	IDQMDQWHGOWMKX-KBBWGOFYSA-N	Yes	NA	1167.507	0
90201	23590-18-3			C7H15NO2	CC(C)CCNCC(=O)O	FMZPWUNPTQDABJ-UHFFFAOYSA-N	No	-1.2	145.11	0
123603	Cevimeline hydrochloride			C10H18ClNOS	CC1OC2(CN3CCC2CC3)CS1.Cl	SURWTGAXEIEOGY-GHXDPTCOSA-N	Yes	NA	235.08	0
198730	Soretolide			C13H14N2O2	CC1=C(C(=CC=C1)C)C(=O)NC2=NOC(=C2)C	GBTKANSDFYFQBK-UHFFFAOYSA-N	No	2.7	230.106	0
147034	Acetyl p-aminosalicylic acid			C9H9NO4	CC(=O)OC1=C(C=CC(=C1)N)C(=O)O	OGBZOXBEULJKHF-UHFFFAOYSA-N	No	0.4	195.053	0
444039	Levocabastine HCl			C26H30ClFN2O2	CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F.Cl	OICFWWJHIMKBCD-UHFFFAOYSA-N	Yes	NA	456.198	0
328441	DIOSGENIN TETRAGLYCOSIDE			C51H82O20	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1	OZIHYFWYFUSXIS-UHFFFAOYSA-N	No	0.2	1014.54	0
3838	CHEMBL130321			C38H35N5O6S2	CN(C(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7	RJVLFQBBRSMWHX-UHFFFAOYSA-N	No	5.6	721.203	0
97774	1561-07-5			C15H32O3	CCCCCCCCCCCCOCC(CO)O	GBXRUYNQDDTQQS-UHFFFAOYSA-N	No	4.4	260.235	0
4423	Lethidrone			C19H21NO3	C=CCN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O	UIQMVEYFGZJHCZ-UHFFFAOYSA-N	No	1.9	311.152	0
285670	Oxymatrine			C15H24N2O2	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]	XVPBINOPNYFXID-UHFFFAOYSA-N	No	1	264.184	0
119516	CCRIS 228			C3H4Cl2O	C(C1C(O1)Cl)Cl	RLGCGUQZAWGNEO-HRFVKAFMSA-N	No	1.3	125.964	0
101544	Cytidine 2'-monophosphate	C03104		C9H14N3O8P	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)OP(=O)(O)O	YQUAKORMLHPSLZ-XVFCMESISA-N	No	-3.2	323.052	0
121901	5-Fluoro-dopa			C9H10FNO4	C1=C(C=C(C(=C1O)O)F)CC(C(=O)O)N	HAAXTGIFJHNHSX-UHFFFAOYSA-N	No	-2.6	215.059	0
462368	PharmaGSID_47261			C13H15NO3S	CCC(C)C(C(=O)O)N1C(=O)C2=CC=CC=C2S1	FUSYFEXGXRDJNB-KWQFWETISA-N	No	2.8	265.077	0
62986	73851-70-4			C13H22N4O4S	CNC(=C[N+](=O)[O-])NCCS(=O)CC1=CC=C(O1)CN(C)C	SKHXRNHSZTXSLP-UHFFFAOYSA-N	No	0.2	330.136	0
89216	2-acetamido-3-(4-hydroxyphenyl)propanoic acid			C11H13NO4	CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	CAHKINHBCWCHCF-UHFFFAOYSA-N	No	-0.2	223.084	0
175888	Imazethapyr ammonium			C15H22N4O3	CCC1=CN=C(C(=C1)C(=O)[O-])C2=NC(C(=O)N2)(C)C(C)C.[NH4+]	QRSHQJLLXXEYPS-UHFFFAOYSA-N	Yes	NA	306.169	0
102238	Adenylyl-(2'-5')-adenosine			C20H25N10O10P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6=C5N=CN=C6N)CO)O)O)O	CJUIKAWANGRMQE-XPWFQUROSA-N	No	-4.4	596.149	0
170530	41532-84-7			C15H15N	CC1=NC2=C(C1(C)C)C3=CC=CC=C3C=C2	WJZSZXCWMATYFX-UHFFFAOYSA-N	No	3.5	209.12	0
257275	Parthenicin			C15H18O4	CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C	LLQCRTZROWMVOL-UHFFFAOYSA-N	No	1.3	262.121	0
19747	moperone hydrochloride			C22H27ClFNO2	CC1=CC=C(C=C1)C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)O.[Cl-]	RJTOSFZZYBCYTM-UHFFFAOYSA-N	Yes	NA	391.171	0
189816	74479-75-7			C22H27ClO2	CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)C)Cl)C	NXIHLBSXOXSDDK-UHFFFAOYSA-N	No	7.5	358.17	0
249286	.beta.-Thujone			C10H16O	CC1C2CC2(CC1=O)C(C)C	USMNOWBWPHYOEA-NRPADANISA-N	No	2.3	152.12	0
75230	Azoprocarbazine			C12H17N3O	CC(C)NC(=O)C1=CC=C(C=C1)CN=NC	MXENASHWABXOQE-UHFFFAOYSA-N	No	1	219.137	0
164618	484-58-2			C12H20O10	C1C2C(C(O1)C(C(O2)OC(C(C=O)O)C(C(CO)O)O)O)O	ILLZAAKBNPACJI-UOFVWDQCSA-N	No	-4.6	324.106	0
442423	Gardenoside			C17H24O11	COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O	XJMPAUZQVRGFRE-AYDWLWLASA-N	No	-2.8	404.132	0
64749	Trimazosin hydrochloride	D06234		C20H32ClN5O7	CC(C)(COC(=O)N1CCN(CC1)C2=NC3=C(C(=C(C=C3C(=N2)N)OC)OC)OC)O.O.Cl	WXMXALSEIGHTOR-UHFFFAOYSA-N	Yes	NA	489.199	0
159946	diethanolamine acetate			C6H15NO4	CC(=O)O.C(CO)NCCO	IDOGARCPIAAWMC-UHFFFAOYSA-N	Yes	NA	165.1	0
202484	S 20500			C26H39ClN2O4	CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C3CC4=C(C=CC=C4OC)OC3.Cl	QYFHCFNBYQZGKW-VEIFNGETSA-N	Yes	NA	478.26	0
168506	Ethanamine, N-ethyl-, sulfate			C4H13NO4S	CCNCC.OS(=O)(=O)O	NLXFONFHPKEHOZ-UHFFFAOYSA-N	Yes	NA	171.057	0
220154	3-(4-chlorophenyl)-2-cyanoacrylic acid			C10H6ClNO2	C1=CC(=CC=C1C=C(C#N)C(=O)O)Cl	MXCRRKYUQNHWLJ-UHFFFAOYSA-N	No	2.4	207.009	0
127357	K252a			C27H21N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O	KOZFSFOOLUUIGY-UHOLRESSSA-N	No	2.8	467.148	0
32350	ergotamine tartrate			C37H41N5O11	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O	NMTWKEWYQXZGCI-LYOWLMOVSA-N	Yes	NA	731.28	0
267360	alpha-Hederin			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-UHFFFAOYSA-N	No	3.6	750.455	0
22169	Keracaine			C16H27ClN2O3	CCCOC1=C(C=C(C=C1)C(=O)OCC[NH+](CC)CC)N.[Cl-]	BFUUJUGQJUTPAF-UHFFFAOYSA-N	Yes	NA	330.171	0
91822	56375-79-2			C13H30ClN	CCCC[N+](C)(CCCC)CCCC.[Cl-]	IPILPUZVTYHGIL-UHFFFAOYSA-M	Yes	NA	235.207	0
198065	Moprolol hydrochloride			C13H22ClNO3	CC(C)NCC(COC1=CC=CC=C1OC)O.Cl	JKEZSJIWQWVVQR-UHFFFAOYSA-N	Yes	NA	275.129	0
178148	UNII-X1Q7HOS25Z			C19H25ClN2O	C1CC2CN(C(=O)C3=C2C(=CC=C3)C1)C4CN5CCC4CC5.Cl	OLDRWYVIKMSFFB-KPVRICSOSA-N	Yes	NA	332.166	0
134606	Trigonelline hydrochloride			C7H8ClNO2	C[N+]1=CC=CC(=C1)C(=O)O.[Cl-]	TZSYLWAXZMNUJB-UHFFFAOYSA-N	Yes	NA	173.024	0
159768	2-amino-3-(2-oxoindolin-3-yl)propanoic acid			C11H12N2O3	C1=CC=C2C(=C1)C(C(=O)N2)CC(C(=O)O)N	SFJCKRJKEWLPTL-UHFFFAOYSA-N	No	-2.4	220.085	0
169292	Disodium dodecanedioate			C12H20Na2O4	C(CCCCCC(=O)[O-])CCCCC(=O)[O-].[Na+].[Na+]	TWEMKOBYVAMCDD-UHFFFAOYSA-L	Yes	NA	274.116	0
146367	AC1L3T2K			C18H19Cl2N9O6S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl.C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N	ATRWXXOQLDHYLB-UHFFFAOYSA-N	Yes	NA	559.056	0
177948	Dabelotine mesilate			C16H26N2O5S	CN1CCCC2=C1C(=CC=C2)OCC3CNCCO3.CS(=O)(=O)O	RSEKRLGWBUABQM-UHFFFAOYSA-N	Yes	NA	358.156	0
1243	Skf 83566			C17H18BrNO	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br	XFTVOHWWEQGXLS-UHFFFAOYSA-N	No	4	331.057	0
155190	Aica phosphate			C4H9N4O5P	C1=CN(C(=N1)N)C(=O)N.OP(=O)(O)O	BPJSQKUTFIGZOC-UHFFFAOYSA-N	Yes	NA	224.031	0
168167	N(4)-Acetylsulfadimethoxine			C14H16N4O5S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=CC(=N2)OC)OC	DQWIIKBKAIPUPY-UHFFFAOYSA-N	No	1.5	352.084	0
122764	2-Aminoindan hydrochloride			C9H12ClN	C1C(CC2=CC=CC=C21)N.Cl	XEHNLVMHWYPNEQ-UHFFFAOYSA-N	Yes	NA	169.066	0
292331	4-(phenylamino)benzoic acid			C13H11NO2	C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=O)O	DPAMLADQPZFXMD-UHFFFAOYSA-N	No	3.9	213.079	0
124499	5-Iodobenzovesamicol			C21H24INO	C1CN(CCC1C2=CC=CC=C2)C3CC4=C(CC3O)C=CC=C4I	FHYAUNJNVMGZQN-NHCUHLMSSA-N	No	4.6	433.09	0
81217	UNII-RW10Q965QO			C6H11K2O9P	C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)O.[K+].[K+]	KCIDZIIHRGYJAE-PKXGBZFFSA-L	Yes	NA	335.941	0
124494	6-Acetyloxy-3,4-dihydro-N,N,2,5,7,8-hexamethyl-2H-1-benzopyran-2-ethanamine			C19H29NO3	CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCN(C)C	DNRCGFUTOSMVEM-UHFFFAOYSA-N	No	3.8	319.215	0
105105	AC1L2Y1W			C18H30ClN3O3S	CCCN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)NCC.Cl	GQZBHFKSKODRFH-WKLLBTDKSA-N	Yes	NA	403.17	0
99483	Methyiin, pyrolyzate			C4H9NO3S	CS(=O)CC(C(=O)O)N	ZZLHPCSGGOGHFW-ZMQIUWNVSA-N	No	-4.3	151.03	0
6381	Tetramethylammonium iodide			C4H12IN	C[N+](C)(C)C.[I-]	RXMRGBVLCSYIBO-UHFFFAOYSA-M	Yes	NA	201.001	0
134520	ethyl tryptophanate			C13H16N2O2	CCOC(=O)C(CC1=CNC2=CC=CC=C21)N	DABYEOZXRSTEGL-UHFFFAOYSA-N	No	1.9	232.121	0
432092	Lysinoalanine		HMDB0029447	C9H19N3O4	C(CCNCC(C(=O)O)N)CC(C(=O)O)N	IMSOBGJSYSFTKG-UHFFFAOYSA-N	No	-6.3	233.138	0
160640	5-hydroxy-6-methoxy-1h-indole-2-carboxylic acid			C10H9NO4	COC1=C(C=C2C=C(NC2=C1)C(=O)O)O	FWKJNOVLYWGWCH-UHFFFAOYSA-N	No	1.5	207.053	0
72552	Benzamide, 2,2'-dithiobis-			C14H12N2O2S2	C1=CC=C(C(=C1)C(=O)N)SSC2=CC=CC=C2C(=O)N	OEEHSSKRJOGQMP-UHFFFAOYSA-N	No	1.8	304.034	0
178079	Orbofiban acetate			C19H27N5O6	CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CC(=O)O	PKHRWVBUJHJCLV-ZOWNYOTGSA-N	Yes	NA	421.196	0
72601	SOAz			C10H20N8OP2S	C1CN1P2(=NP(=NS(=N2)(=O)N3CC3)(N4CC4)N5CC5)N6CC6	IQMLWPPOVFMTOU-UHFFFAOYSA-N	No	0.8	362.096	0
129095	2-(3-Pyridylmethyl)indazolinone			C13H11N3O	C1=CC=C2C(=C1)C(=O)N(N2)CC3=CN=CC=C3	SKZAIZCDZYPCRF-UHFFFAOYSA-N	No	1.8	225.09	0
162356	SQ 20006			C11H16ClN5O2	CCN1C2=NC=C(C(=C2C=N1)NN)C(=O)OCC.Cl	MKWHXJOCPMZEKV-UHFFFAOYSA-N	Yes	NA	285.099	0
179338	Arzoxifene HCl	D02993		C28H30ClNO4S	COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5.Cl	NHSNLUIMAQQXGR-UHFFFAOYSA-N	Yes	NA	511.158	0
376833	4-[(5R,8S,10R,13R,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-LKDROFAPSA-N	No	4.9	392.293	0
151178	UNII-7M1J3HN9VO			C11H13NNa2O7S2	CC(C)(C)[N+](=CC1=C(C=C(C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])[O-].[Na+].[Na+]	XLZOVRYBVCMCGL-UHFFFAOYSA-L	Yes	NA	380.993	0
102468	Glycyl-DL-leucine			C8H16N2O3	CC(C)CC(C(=O)O)NC(=O)CN	DKEXFJVMVGETOO-UHFFFAOYSA-N	No	-2.3	188.116	0
226036	Columbin		HMDB0036837	C20H22O6	CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5	AALLCALQGXXWNA-UHFFFAOYSA-N	No	2.2	358.142	0
121531	2-Fluoroamphetamine			C9H12FN	CC(CC1=CC=CC=C1F)N	GDSXNLDTQFFIEU-UHFFFAOYSA-N	No	1.8	153.095	0
177323	U-87999			C38H56N6O2	CC1CC2C3CCC4CC(=O)CCC4(C3=CCC2(C1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C	WRNMRVBOHSMWSW-WRBMMJCCSA-N	No	6.1	628.446	0
114751	Pgt-1A			C9H12N2O4S	C1CC(=O)NC1C(=O)N2CSCC2C(=O)O	UUTKICFRNVKFRG-UHFFFAOYSA-N	No	-0.7	244.052	0
65477	Chlorphentermine hydrochloride	D03476		C10H15Cl2N	CC(C)(CC1=CC=C(C=C1)Cl)N.Cl	WEJDYJKJPUPMLH-UHFFFAOYSA-N	Yes	NA	219.058	0
71323	Temocapril			C23H28N2O5S2	CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3	FIQOFIRCTOWDOW-DXCJPMOASA-N	No	1	476.144	0
122246	DPMA			C27H31N5O6	CC1=CC=CC=C1C(CNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)C5=CC(=CC(=C5)OC)OC	BUHVIAUBTBOHAG-DXOKPZAMSA-N	No	3.3	521.227	0
134497	4-Iodo-L-phenylalanine			C9H10INO2	C1=CC(=CC=C1CC(C(=O)O)N)I	PZNQZSRPDOEBMS-QMMMGPOBSA-N	No	-0.9	290.976	0
209074	Calcium tetrathionate			CaO6S4	[O-]S(=O)(=O)SSS(=O)(=O)[O-].[Ca+2]	RZGICYQOOPTICZ-UHFFFAOYSA-L	Yes	NA	263.82	0
53275	Flupirtine maleate			C19H21FN4O6	CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=CC(=O)O)C(=O)O	DPYIXBFZUMCMJM-UHFFFAOYSA-N	Yes	NA	420.145	0
171220	Fentanyl mixture with fluanisone			C43H53FN4O3	CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F	ZGSCXZXNQAFLDL-UHFFFAOYSA-N	Yes	NA	692.41	0
3063	Codeine, dihydro-			C18H23NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O	RBOXVHNMENFORY-UHFFFAOYSA-N	No	2.2	301.168	0
77450	3843-16-1			C39H83NO4S	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]	FPDLLPXYRWELCU-UHFFFAOYSA-M	Yes	NA	661.604	0
496769	Gracillin			C45H72O17	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	YQEMAEKYNNOCBY-UHFFFAOYSA-N	No	1.4	884.477	0
131986	Mdl 201012			C19H26ClNO2	CN(C)CC#CCCC(=O)C(C1CCC1)(C2=CC=CC=C2)O.Cl	HHNDPXLYTJTZSC-UHFFFAOYSA-N	Yes	NA	335.165	0
133035	R-84760			C19H25Cl3N2OS	C1CCN(C1)CC2CSCCN2C(=O)C3CCC4=CC(=C(C=C34)Cl)Cl.Cl	KSUNRZWFIKXTKO-LIOBNPLQSA-N	Yes	NA	434.075	0
107783	2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylsulfonio]butanoate			C16H24N6O5S	CC[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	UBQZUBPODLPCFG-UHFFFAOYSA-N	No	-2.5	412.153	0
123684	Cholesterol-5beta-hydroperoxide			C27H46O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4(C3(CCC(C4)O)C)OO)C	CUIXDAUTEMBARD-JLLCDCETSA-N	No	7.7	418.345	0
212231	VESAMICOL HYDROCHLORIDE			C17H26ClNO	C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O.Cl	XJNUHVMJVWOYCW-UHFFFAOYSA-N	Yes	NA	295.17	0
200674	2498-25-1			C4H12ClNO	CN(C)CCO.Cl	YJHSJERLYWNLQL-UHFFFAOYSA-N	Yes	NA	125.061	0
5227	4-(Dimethylamino)butyl carbamimidothioate			C7H17N3S	CN(C)CCCCSC(=N)N	UFYJLJINUGVUHO-UHFFFAOYSA-N	No	0.9	175.114	0
96839	1,2-Cyclodecanedione			C10H16O2	C1CCCCC(=O)C(=O)CCC1	HLPUHEJQIIHQDF-UHFFFAOYSA-N	No	2.1	168.115	0
219661	Diacetoneglucose			C12H20O6	CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C	KEJGAYKWRDILTF-UHFFFAOYSA-N	No	0	260.126	0
124534	2-Benzyl-3-formylpropanoic acid			C11H12O3	C1=CC=C(C=C1)CC(CC=O)C(=O)O	FMPDYTBIHKGIDR-UHFFFAOYSA-N	No	1.1	192.079	0
85157	2-Chloroethane-1,1-diol			C2H5ClO2	C(C(O)O)Cl	QXCPBNVAQSUDRV-UHFFFAOYSA-N	No	-0.4	95.998	0
460505	ethyl N-[(2R)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate			C17H19N5O2	CCOC(=O)NC1=NC(=C2C(=C1)NC(C(=N2)C3=CC=CC=C3)C)N	XXBDOTXPQDVHIP-SNVBAGLBSA-N	No	2.4	325.154	0
26063	Ferrous chloride, tetrahydrate			Cl2FeH8O4	O.O.O.O.[Cl-].[Cl-].[Fe+2]	WSSMOXHYUFMBLS-UHFFFAOYSA-L	Yes	NA	197.915	0
13507	UNII-02J7X17ZUQ		HMDB0032885	C20H14N2O10S3	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O	IRPXADUBAQAOKL-UHFFFAOYSA-N	No	2.6	537.981	0
61701	Potassium tetrathionate			K2O6S4	[O-]S(=O)(=O)SSS(=O)(=O)[O-].[K+].[K+]	UVTKHPSJNFFIDG-UHFFFAOYSA-L	Yes	NA	301.785	0
192653	3-Propionamidophenylboronic acid			C9H12BNO3	B(C1=CC(=CC=C1)NC(=O)CC)(O)O	OWHHCOKJBCMMOX-UHFFFAOYSA-N	No	NA	193.091	0
112054	10496-54-5			C28H29MgO7P	CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)([O-])[O-])C(C)C)C(C)C)O.[Mg+2]	KECMCOBQXBUHIH-UHFFFAOYSA-L	Yes	NA	532.15	0
115292	1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-			C11H14N2O	CC(CN)C1=CNC2=C1C=C(C=C2)O	RPGDCRNUJYFGLT-UHFFFAOYSA-N	No	0.5	190.111	0
55689	ISOMAZOLE HYDROCHLORIDE	D04628		C14H14ClN3O2S	COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3.Cl	OJDNVOWLGHYRPR-UHFFFAOYSA-N	Yes	NA	323.05	0
163105	Technetium Tc 99m-imidodiphosphate			HNO6P2Tc	N=P([O-])([O-])OP(=O)([O-])[O-].[Tc+4]	ITMQYJRTIAQKMG-UHFFFAOYSA-L	Yes	NA	270.835	0
331642	Gardenoside			C17H24O11	COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O	XJMPAUZQVRGFRE-ZESMJTLHSA-N	No	-2.8	404.132	0
62796	Caswell No. 589A			C12H13NO2	C1=CC=C2C(=C1)C=CC=C2CC(=O)O.N	DFJCVWWLYPHXNW-UHFFFAOYSA-N	Yes	NA	203.095	0
71612	Hydroxyzine hydrochloride			C21H28Cl2N2O2	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl	IPSVAUIEEPSJRZ-UHFFFAOYSA-N	Yes	NA	410.153	0
165046	20alpha-Dihydrocortisol			C21H32O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O	AWWCEQOCFFQUKS-DPDBKTHMSA-N	No	0.8	364.225	0
128095	3-Hydroxymethyl-picumast			C25H29ClN2O4	CC1=C(C(=O)OC2=C1C=CC(=C2)OCCCN3CCN(CC3)CC4=CC=C(C=C4)Cl)CO	KSEGSVAXULZZCC-UHFFFAOYSA-N	No	3.8	456.182	0
105007	Fpl 55712			C27H30O9	CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)C(=O)O)CCC)O	LMQBMWHHGVZWMR-UHFFFAOYSA-N	No	4.9	498.189	0
68581	EINECS 249-252-5			C18H26O6S	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.OS(=O)(=O)O	LDSYPJSYQOUQMN-CMZLOHJFSA-N	Yes	NA	370.145	0
123957	Krn-2391			C10H13N5O6S	CS(=O)(=O)O.C1=CC(=CN=C1)C(=NCCO[N+](=O)[O-])NC#N	BIBJJSCMCXFMML-UHFFFAOYSA-N	Yes	NA	331.059	0
374224	NSC651714			C33H41N5O6S2	CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O	NJBBLOIWMSYVCQ-OKHMJZBSSA-N	No	3.2	667.25	0
398793	Neferine		HMDB0034104	C38H44N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC	MIBATSHDJRIUJK-UHFFFAOYSA-N	No	6.7	624.32	0
84702	14931-83-0			C10H12CoN2O8-2	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Co+2]	TWJZAIVFYJWAJC-UHFFFAOYSA-J	Yes	NA	346.993	-2
263045	Dodecylamine acetate			C14H31NO2	CCCCCCCCCCCCN.CC(=O)O	HBRNMIYLJIXXEE-UHFFFAOYSA-N	Yes	NA	245.235	0
21534	AMMONIUM THIOGLYCOLATE			C2H7NO2S	C(C(=O)[O-])S.[NH4+]	ZZTCCAPMZLDHFM-UHFFFAOYSA-N	Yes	NA	109.02	0
108137	Sch 28080			C17H15N3O	CC1=C(N2C=CC=C(C2=N1)OCC3=CC=CC=C3)CC#N	PYKJFEPAUKAXNN-UHFFFAOYSA-N	No	3.3	277.122	0
133750	D-2439			C15H24N2O4	CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)O)O	ZFYNJGOPBVNUDF-UHFFFAOYSA-N	No	1	296.174	0
354446	AC1L74CC			C17H26O10	CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O	AMBQHHVBBHTQBF-PTGPOGFDSA-N	No	-1.4	390.153	0
129044	RG-12525			C25H21N5O2	C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)OCC4=CC=CC=C4CC5=NNN=N5	JELDFLOBXROBFH-UHFFFAOYSA-N	No	4.7	423.17	0
287442	Radecol			C10H13NO7	C1=CC(=CN=C1)CO.C(C(C(=O)O)O)(C(=O)O)O	NPORIZAYKBQYLF-UHFFFAOYSA-N	Yes	NA	259.069	0
442501	(+)-alpha-Terpineol	C09902	"HMDB0004043;HMDB0036086"	C10H18O	CC1=CCC(CC1)C(C)(C)O	WUOACPNHFRMFPN-VIFPVBQESA-N	No	1.8	154.136	0
133032	Exp 597			C28H34FN3O6S	CCCC1=NC(=C(N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OCCC(C)C)F)C(=O)O)CC	GYEABWYHBNPBGW-UHFFFAOYSA-N	No	6.1	559.215	0
443111	Ostreogrycin a			C28H35N3O7	CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	DAIKHDNSXMZDCU-XMERXJNXSA-N	No	2.5	525.248	0
254731	4105-38-8			C15H18N2O9	CC(=O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C	AUFUWRKPQLGTGF-UHFFFAOYSA-N	No	-0.5	370.101	0
446585	2-deoxy-2-fluoro-alpha-D-galactopyranose			C6H11FO5	C(C1C(C(C(C(O1)O)F)O)O)O	ZCXUVYAZINUVJD-DVKNGEFBSA-N	No	-1.6	182.059	0
123654	myomodulin			C36H67N11O8S2	CC(C)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C1CCCN1	XJKLGCYMUGPWSS-RMIXPHLWSA-N	No	-0.6	845.462	0
2684	Cevimeline			C10H17NOS	CC1OC2(CN3CCC2CC3)CS1	WUTYZMFRCNBCHQ-UHFFFAOYSA-N	No	1.5	199.103	0
160933	1,3-Diacetylchloramphenicol			C15H16Cl2N2O7	CC(=O)OCC(C(C1=CC=C(C=C1)[N+](=O)[O-])OC(=O)C)NC(=O)C(Cl)Cl	RBAMFWWUJRFUPC-CHWSQXEVSA-N	No	2.1	406.033	0
151742	Dichloro(1,2-diaminocyclohexane)platinum(II)			C6H14Cl2N2Pt	C1CCC(C(C1)N)N.[Cl-].[Cl-].[Pt+2]	PNNCIXRVXCLADM-UHFFFAOYSA-L	Yes	NA	379.018	0
150780	alpha-Methylhistidine			C7H11N3O2	CC(CC1=CN=CN1)(C(=O)O)N	HRRYYCWYCMJNGA-ZETCQYMHSA-N	No	-3	169.085	0
18845	d-iduronic acid		HMDB0002704	C6H10O7	C(=O)C(C(C(C(C(=O)O)O)O)O)O	IAJILQKETJEXLJ-LECHCGJUSA-N	No	-2.6	194.043	0
101849	739-26-4	C14553		C19H30O3	CC12CCC(CC1CCC3C2C(CC4(C3CCC4=O)C)O)O	PIXFHVWJOVNKQK-DLAZEALESA-N	No	2.5	306.219	0
439560	Paromamine	C01743		C12H25N3O7	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)O)O)N	JGSMDVGTXBPWIM-HKEUSBCWSA-N	No	-5.1	323.169	0
19458	DSSTox_CID_7542			C14H8N2Na2O10S2	C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	SDCDTWFAOKXZHD-UHFFFAOYSA-L	Yes	NA	473.942	0
194232	P(k) Trisaccharide			C18H32O16	C(C1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	OXEVOBRQLSFMMV-MQGWWLBPSA-N	No	-6.6	504.169	0
174907	3-methyl-1-propylxanthine			C9H12N4O2	CCCN1C(=O)C2=C(N=CN2)N(C1=O)C	UEGOAAXVUJWIHJ-UHFFFAOYSA-N	No	0.9	208.096	0
164238	BN 50726			C34H48ClN5O2S2	CCCCCCCCCCCCCCCCS(=O)(=O)N1CCC2=C(C1)SC3=C2C(=NCC4=NN=C(N43)C)C5=CC=CC=C5Cl	XYNVFDKKFDLTPP-UHFFFAOYSA-N	No	10.1	657.294	0
128549	83601-86-9			C22H30N2O5	CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	AHYHTSYNOHNUSH-UHFFFAOYSA-N	No	1.2	402.215	0
13083	786-97-0			C15H12ClNO	C1CC2=C(C=C(C=C2)Cl)C(=O)C1C3=CN=CC=C3	RCBZARSYIFQZOX-UHFFFAOYSA-N	No	3.3	257.061	0
468078	Schizandrin			C24H32O7	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC	YEFOAORQXAOVJQ-PUCHIXIPSA-N	No	4	432.215	0
381525	NSC668281			C8H11N3O4	C1C(OC(O1)CO)N2C=CC(=NC2=O)N	RXRGZNYSEHTMHC-UHFFFAOYSA-N	No	-1.7	213.075	0
123999	Tilazol			C27H33ClFN5O2S	CCNC1(CCCCC1=O)C2=CC=CS2.CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C.Cl	KNRZNTXYCKLZIW-UHFFFAOYSA-N	Yes	NA	545.203	0
101186	H-Asp(OBzl)-OH			C11H13NO4	C1=CC=C(C=C1)COC(=O)CC(C(=O)O)N	VGALFAWDSNRXJK-VIFPVBQESA-N	No	-2	223.084	0
121881	SB 204070 hydrochloride			C19H27ClN2O4	CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl	AOOSJYIINXVNHV-UHFFFAOYSA-N	No	3.5	382.166	0
62894	Halofuginone		HMDB0031784	C16H17BrClN3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O	LVASCWIMLIKXLA-UHFFFAOYSA-N	No	1.4	413.014	0
16027	Tetrabutylammonium nitrate			C16H36N2O3	CCCC[N+](CCCC)(CCCC)CCCC.[N+](=O)([O-])[O-]	QHOKENWFMZXSEU-UHFFFAOYSA-N	Yes	NA	304.273	0
153991	166592-21-8			C29H32N6O3	CCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(=O)CN(CC4=CC=CC=C4)CC(=O)O	JBQDMYZGSBABOI-UHFFFAOYSA-N	No	2.2	512.254	0
167574	Piperazine hydrate			C4H12N2O	C1CNCCN1.O	JRRBJSPQEVZLPI-UHFFFAOYSA-N	Yes	NA	104.095	0
197376	Elastin polypentapeptide			C25H44N6O6	CC(C)C(C(=O)CO[C](C(C)C)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CC[CH]N1C(=O)NC(C)C)N	XCLXUOOCEKFWDF-SFTDATJTSA-N	No	1.7	524.332	0
162411	17-Hydroxypregnanolone			C21H34O3	CC(=O)C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	LKQDFQLSEHWIRK-JAMIXBCGSA-N	No	3.7	334.251	0
24545	MERCUROUS SULFATE			Hg2O4S	[O-]S(=O)(=O)[O-].[Hg+].[Hg+]	MINVSWONZWKMDC-UHFFFAOYSA-L	Yes	NA	497.891	0
61430	Triethanolamine phosphate			C6H18NO7P	C(CO)N(CCO)CCO.OP(=O)(O)O	NHFDKKSSQWCEES-UHFFFAOYSA-N	Yes	NA	247.082	0
250876	nogalamycin			C39H49NO16	CC1C(C(C(C(O1)OC2CC(C(C3=C2C(=C4C(=C3)C(=O)C5=C6C(=CC(=C5C4=O)O)C7(C(C(C(C(O6)O7)O)N(C)C)O)C)O)C(=O)OC)(C)O)OC)(C)OC)OC	KGTDRFCXGRULNK-QNQBSKBHSA-N	No	1.1	787.305	0
72445	Sch 34343			C11H14N2O6S2	CC(C1C2N(C1=O)C(=C(S2)SCCOC(=O)N)C(=O)O)O	LVCPLOQIOKEULU-GLDDHUGJSA-N	No	0.1	334.029	0
314424	Isosteviol			C20H30O3	CC12CCC3C4(CCCC(C4CCC3(C1)CC2=O)(C)C(=O)O)C	KFVUFODCZDRVSS-UHFFFAOYSA-N	No	4.3	318.219	0
163318	Impromidine hydrochloride	D04517		C14H26Cl3N7S	CC1=C(N=CN1)CSCCNC(=NCCCC2=CN=CN2)N.Cl.Cl.Cl	HNQSXVXPLCRZNZ-UHFFFAOYSA-N	Yes	NA	429.104	0
19222	Ethiacin			C8H9NO3	C1=CC(=CN=C1)C(=O)OCCO	OMMRNSLAFWRKOH-UHFFFAOYSA-N	No	0.3	167.058	0
131305	Ttatpn			C43H46N8O6	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)N	JFMKMZZAVDKJAH-DVFGYWHBSA-N	No	3.4	770.354	0
72126	Aprosulate			C27H50N2O70S16	C(CNC(=O)C(C(C(C(COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)CNC(=O)C(C(C(C(COS(=O)(=O)O)OS(=O)(=O)O)OC2C(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O	KSXQTGMWWMBCIP-VXMGFIRPSA-N	No	-17.5	2033.595	0
204105	Dextofisopam	D03737		C22H26N2O4	CCC1C(=NN=C(C2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC)C	RUJBDQSFYCKFAA-HNNXBMFYSA-N	No	3.2	382.189	0
8248	Bethanidine sulfate	D01603		C20H32N6O4S	C[NH2+]C(=NC)NCC1=CC=CC=C1.C[NH2+]C(=NC)NCC1=CC=CC=C1.[O-]S(=O)(=O)[O-]	YTIJUXVIZLYQTB-UHFFFAOYSA-N	Yes	NA	452.221	0
189346	LY228729			C18H25N3O	CCCN(CCC)C1CC2=CNC3=C2C(=C(C=C3)C(=O)N)C1	YTOJFUORFUYGSV-ZDUSSCGKSA-N	No	3.1	299.2	0
68658	pirbuterol hydrochloride	D01349		C12H22Cl2N2O3	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O.Cl.Cl	XIDFCZTVVCWBGN-UHFFFAOYSA-N	Yes	NA	312.101	0
1772	74581-83-2			C20H32O4	CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO	JNUUNUQHXIOFDA-UHFFFAOYSA-N	No	5.3	336.23	0
332809	Isodeoxypodophyllotoxin			C22H22O7	COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O	ZGLXUQQMLLIKAN-SMHULIPUSA-N	No	3.1	398.137	0
149673	Rsu 1164			C10H16N4O3	CC1C(N1CC(CN2C=CN=C2[N+](=O)[O-])O)C	VKUQQJFQNDTATQ-XOIHQXTHSA-N	No	0.8	240.122	0
159587	Westiellamide	C15739		C27H42N6O6	CC1C2C(=O)NC(C3=NC(C(O3)C)C(=O)NC(C4=NC(C(O4)C)C(=O)NC(C(=N2)O1)C(C)C)C(C)C)C(C)C	MIDTUAMKJJDHAR-YAWPOEEYSA-N	No	2.8	546.317	0
73919	Melem			C6H6N10	C1(=NC2=NC(=N)N=C3N2C(=NC(=N3)N)N1)N	YSRVJVDFHZYRPA-UHFFFAOYSA-N	No	-2	218.078	0
128518	PD-118717			C20H22N4O3	C1CN(CCN1CCCOC2=CC3=C(C=C2)C=CC(=O)O3)C4=NC=CC=N4	VOVJICPSVGGMIF-UHFFFAOYSA-N	No	2.5	366.169	0
175915	Methosorbinil			C12H11FN2O3	CC1CC2(C3=C(O1)C=CC(=C3)F)C(=O)NC(=O)N2	SEAQTHCVAGBRFY-INWYIAFRSA-N	No	1.1	250.075	0
133026	WS79089B			C27H22O10	CC(CC1=C(C(=C2C(=C1)CC(C3=C2C(=C4C(=C3OC)C(=O)C5=C(C4=O)C=CC=C5O)O)O)O)C(=O)O)O	XBWMJMIOZSMYBR-UHFFFAOYSA-N	No	3.8	506.121	0
66143	Coralgil			C30H48N2O2	CCC(C1=CC=C(C=C1)OCCN(CC)CC)C(CC)C2=CC=C(C=C2)OCCN(CC)CC	UBDWKOZBPSKHMO-UHFFFAOYSA-N	No	7.4	468.372	0
25193	Propoquin			C20H22Cl3N3O	C1CCN(C1)CC2=C(C=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)Cl)O.Cl.Cl	ZIROSOHFLOYBBU-UHFFFAOYSA-N	Yes	NA	425.083	0
88040	Ammonium benzenesulfonate			C6H9NO3S	C1=CC=C(C=C1)S(=O)(=O)O.N	WWLOCCUNZXBJFR-UHFFFAOYSA-N	Yes	NA	175.03	0
84048	Tamilan			C9H10MgN2O4	C1=CC=C(C=C1)C2C(=O)N=C(O2)N.[OH-].[OH-].[Mg+2]	JOPOQPCBCUIPFX-UHFFFAOYSA-L	Yes	NA	234.049	0
150642	(4-methylphenyl)-sulfinylmethanamine			C8H9NOS	CC1=CC=C(C=C1)C(=S=O)N	WTGWOZOXYNUTSS-UHFFFAOYSA-N	No	1.5	167.04	0
93248	UNII-5V8VKV2UJX			C19H24N4O4S2	CCN1C(=O)C(C(=O)N(C1=S)CC)C=CC=C2C(=O)N(C(=S)N(C2=O)CC)CC	VJYNRXFXHKIGLT-UHFFFAOYSA-N	No	2	436.124	0
134550	AH6LF5DVAK			C33H45N5O8S	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.CS(=O)(=O)O	LVANISFDPWIHDR-DRHOTACKSA-N	Yes	NA	671.299	0
468076	Gomisin A			C23H28O7	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3	ZWRRJEICIPUPHZ-SLBUAACQSA-N	No	3.9	416.184	0
171190	Deamino-homoarginine vasopressin			C47H66N14O12S2	C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)N	XOHWHKUGGYXGEB-UHFFFAOYSA-N	No	-3.7	1082.443	0
197884	Morpholine hydrochloride			C4H10ClNO	C1COCCN1.Cl	JXYZHMPRERWTPM-UHFFFAOYSA-N	Yes	NA	123.045	0
119109	sh e 222			C15H24N2O6S	CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)C)O.OS(=O)(=O)O	JNCGMRYBFJADEW-UHFFFAOYSA-N	Yes	NA	360.136	0
95335	Dimethyl mercaptosuccinate			C6H10O4S	COC(=O)CC(C(=O)OC)S	WTRNXHQNTGJCBK-UHFFFAOYSA-N	No	0.3	178.03	0
14669	PROTHIPENDYL HYDROCHLORIDE	D08446		C16H20ClN3S	CN(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3.Cl	CQJSAKJMCVSEGU-UHFFFAOYSA-N	Yes	NA	321.107	0
107964	UNII-IDW4RCM01L			C39H58ClN5O2	CCN(CC)C1=C(N=C(C=C1)N(CC)CC)N2CCN(CC2)CC(=O)C3C(CC4C3(CC=C5C4CCC6=CC(=O)C=CC65C)C)C.Cl	BINFIZGKEZTZIO-ZRTOZFNYSA-N	Yes	NA	663.428	0
3915	Cabastine			C26H29FN2O2	CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F	ZCGOMHNNNFPNMX-UHFFFAOYSA-N	No	2.5	420.221	0
150972	01/04/2148			C5H6Cl2O2S	C(CSC(=CCl)Cl)C(=O)O	OUYWCPIHDOSBEJ-UHFFFAOYSA-N	No	2	199.947	0
82116	1-Methylpyridinium chloride			C6H8ClN	C[N+]1=CC=CC=C1.[Cl-]	QAIGYXWRIHZZAA-UHFFFAOYSA-M	Yes	NA	129.035	0
4026	99207-33-7			C12H20N2	C=C=CCNCCCCNCC=C=C	IKSQCMLJDHRWOA-UHFFFAOYSA-N	No	0.6	192.163	0
153705	3-Hexylsalicylic acid			C13H18O3	CCCCCCC1=CC=CC(=C1O)C(=O)O	WJCRKKDULZQKDB-UHFFFAOYSA-N	No	5.5	222.126	0
29144	Chistait			C4H10ClNO2S	COC(=O)C(CS)[NH3+].[Cl-]	WHOHXJZQBJXAKL-DFWYDOINSA-N	Yes	NA	171.012	0
119201	Lupanine			C15H24N2O	C1CCN2CC3CC(C2C1)CN4C3CCCC4=O	JYIJIIVLEOETIQ-UHFFFAOYSA-N	No	1.6	248.189	0
73413	13-Epicrispatine			C16H23NO5	CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C	PSUFRPOAICRSTC-RYQNPAGMSA-N	No	0.2	309.158	0
173567	Enkephalin, alanh2(5)-			C25H32N6O6	CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	OJPCBCNKNRIOCG-XPGWFJOJSA-N	No	-1.1	512.238	0
273022	1-aminopyrrolidine-2-carboxylic acid		HMDB0030405	C5H10N2O2	C1CC(N(C1)N)C(=O)O	OUCUOMVLTQBZCY-UHFFFAOYSA-N	No	-2.1	130.074	0
92792	Cupreine			C19H22N2O2	C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O	VJFMSYZSFUWQPZ-BIPCEHGGSA-N	No	2.6	310.168	0
499683	Mesembrine			C17H23NO3	CN1CCC2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	DAHIQPJTGIHDGO-UHFFFAOYSA-N	No	2	289.168	0
135177	1H-1,4-Benzodiazepine, 7-bromo-5-(2-chlorophenyl)-2,3-dihydro-2-(methoxymethyl)-			C17H16BrClN2O	COCC1CN=C(C2=C(N1)C=CC(=C2)Br)C3=CC=CC=C3Cl	KFWTVKIBHPHOPT-UHFFFAOYSA-N	No	3.8	378.013	0
72055	CAS-754			C9H16N4O	CC1CCCC(N1[N+]2=NOC(=[N-])C2)C	MLFRXXQBXBQMKQ-OCAPTIKFSA-N	No	2.7	196.132	0
122167	2-(N,N-dipropyl)amino-5,6-dihydroxytetralin			C16H25NO2	CCCN(CCC)C1CCC2=C(C1)C=CC(=C2O)O	JQHSYAQISCFWOK-UHFFFAOYSA-N	No	3.8	263.189	0
168382	NCGC00024645-01			C19H38NO4+	CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	FUJLYHJROOYKRA-QGZVFWFLSA-O	No	4.9	344.28	1
218421	Dacuronium			C33H58N2O3+2	CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5O)[N+]6(CCCCC6)C)C	XQFBAGUGBNQLRT-ZZZJANDJSA-N	No	6	530.445	2
7232	N-Cyclohexyl-2-benzothiazolesulfenamide			C13H16N2S2	C1CCC(CC1)NSC2=NC3=CC=CC=C3S2	DEQZTKGFXNUBJL-UHFFFAOYSA-N	No	4.4	264.075	0
128882	3'-phosphate-adenosine-5'-diphosphate			C10H16N5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O	GBBWIZKLHXYJOA-KQYNXXCUSA-N	No	-5.7	506.996	0
125286	7-Methoxyfenoldopam			C17H18ClNO3	COC1=C(C=C2C(CNCCC2=C1Cl)C3=CC=C(C=C3)O)O	UEWJZXRBBYETAL-UHFFFAOYSA-N	No	2.7	319.098	0
293754	Amyrin acetate		HMDB0036658	C32H52O2	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C	UDXDFWBZZQHDRO-UHFFFAOYSA-N	No	9.6	468.397	0
805	Inositol 1,4-diphosphate		HMDB0062568	C6H14O12P2	C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O	PELZSPZCXGTUMR-UHFFFAOYSA-N	No	-5.9	339.996	0
23737	(2-Carboxyethyl)dimethylsulfonium			C5H11O2S+	C[S+](C)CCC(=O)O	DFPOZTRSOAQFIK-UHFFFAOYSA-O	No	0.4	135.048	1
36909	Respilene			C23H34Cl2N2O3	COC(CN1CCN(CC1)CC(C(C2=CC=CC=C2)OC)O)C3=CC=CC=C3.Cl.Cl	MJKMHVIKCKUYTR-UHFFFAOYSA-N	Yes	NA	456.195	0
345510	beta-Amyrin acetate			C32H52O2	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C	UMRPOGLIBDXFNK-UHFFFAOYSA-N	No	9.7	468.397	0
129536	PD 138312			C19H23FN4O3	CC(C)(C1CCN(C1)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F)N	WZGKUGHHTACDTE-UHFFFAOYSA-N	No	0.7	374.175	0
496289	Ferutinin			C22H30O4	CC1=CCC2(CCC(C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C	CYSHNJQMYORNJI-UHFFFAOYSA-N	No	4.5	358.214	0
65417	Correx			C9H12N3O6P	COC(=O)NC1=NC2=CC=CC=C2N1.OP(=O)(O)O	REWXUTPFTIKUDX-UHFFFAOYSA-N	Yes	NA	289.046	0
147035	102390-63-6			C17H16N2	C1=CC=C(C=C1)C(CC2=CN=CN2)C3=CC=CC=C3	CGWCKWISXYESMC-UHFFFAOYSA-N	No	3.8	248.131	0
131531	S-12967			C22H29Cl3N2O6	CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCOCCN.Cl	CHEDLCOJOZRZRL-UHFFFAOYSA-N	Yes	NA	522.109	0
118328	4-methylumbelliferyl 2-acetamido-2-deoxy-beta-D-glucopyranoside			C18H21NO8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C	QCTHLCFVVACBSA-UHFFFAOYSA-N	No	-0.8	379.127	0
73619	jasplakinolide			C36H45BrN4O6	CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C	GQWYWHOHRVVHAP-YXGIRQFVSA-N	No	5.6	708.252	0
68980	1,1-Diiodoethane			C2H4I2	CC(I)I	JNVXRQOSRUDXDY-UHFFFAOYSA-N	No	2.5	281.84	0
163556	IC 831423			C30H51N3O49S8	C(C1C(C(C(OC1OC(C(C(C=O)NS(=O)(=O)O)O)C(O)OS(=O)(=O)O)C(=O)O)OC2C(C(C(C(O2)COS(=O)(=O)O)OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O	XMJBLVNFVOFYMX-QXEJRSLWSA-N	No	-15.3	1492.936	0
159808	Titanium(IV) phosphate			O4PTi+	[O-]P(=O)([O-])[O-].[Ti+4]	SCZMHJCEJAGXRV-UHFFFAOYSA-K	Yes	NA	142.901	1
159914	Pirifibrate hydrochloride			C17H19Cl2NO4	CC(C)(C(=O)OCC1=CC=CC(=N1)CO)OC2=CC=C(C=C2)Cl.Cl	XVHPKZBGSLSNOT-UHFFFAOYSA-N	Yes	NA	371.069	0
132592	Tpch2NHPPG			C30H39N5O6	C1CC(N(C1)CC(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N)C(=O)NCC(=O)O	BKJJSAHMQCJKJK-FYEYIQNQSA-N	No	-0.4	565.29	0
75611	Propionylcholine iodide			C8H18INO2	CCC(=O)OCC[N+](C)(C)C.[I-]	ZMFGAUXLTPASPR-UHFFFAOYSA-M	Yes	NA	287.038	0
31641	Betrilol			C14H21ClN2O2	CC(C)(C)[NH2+]CC(COC1=CC=CC=C1C#N)O.[Cl-]	RJPWESHPIMRNNM-UHFFFAOYSA-N	Yes	NA	284.129	0
125893	CL-277082			C26H36F2N2O	CCCCCCCN(CC1=CC=C(C=C1)CC(C)(C)C)C(=O)NC2=C(C=C(C=C2)F)F	QKJLDOBXDUVGEE-UHFFFAOYSA-N	No	7.7	430.28	0
151167	Cp 122721			C20H23F3N2O2	COC1=C(C=C(C=C1)OC(F)(F)F)CN2CCCC(C2C3=CC=CC=C3)N	KDLSAUWMAZNLDZ-HKUYNNGSSA-N	No	4.1	380.171	0
130482	Malptll			C43H71N11O7	CCOC(=O)C(CC(C)C)NC(=O)C(C(C)(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC	BLWANJSERJECRU-ULWXFTFZSA-N	No	2.5	853.554	0
439360	1115-78-2			C6H12N2O3	CC(C(=O)NC(C)C(=O)O)N	DEFJQIDDEAULHB-DMTCNVIQSA-N	No	-3.3	160.085	0
192215	2-hydroxy-3-(5-hydroxy-1H-indol-3-yl)propanoic acid			C11H11NO4	C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)O	UFDRBNQJYZJRJV-UHFFFAOYSA-N	No	1.4	221.069	0
125226	PEGL			C8H14O6	CC1C(=O)OC(C(=O)O1)C.C(CO)O	YBAGJSUAYPAYFG-MMALYQPHSA-N	Yes	NA	206.079	0
159454	Potassium titanylphosphate			KO5PTi	[O-2].[O-]P(=O)([O-])[O-].[K+].[Ti+4]	WYOHGPUPVHHUGO-UHFFFAOYSA-K	Yes	NA	197.86	0
174893	Dibenzylamine acetate			C16H19NO2	CC(=O)O.C1=CC=C(C=C1)CNCC2=CC=CC=C2	MTZKXRGZXUJKIU-UHFFFAOYSA-N	Yes	NA	257.142	0
201148	2-Pyridylethylamine dihydrochloride			C7H12Cl2N2	C1=CC=NC(=C1)CCN.Cl.Cl	GPIFKSYYILNJNR-UHFFFAOYSA-N	Yes	NA	194.038	0
119599	GR 73632			C40H59N7O6S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)N(C)C(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)CCCCN	HQKPTSSZOJLFBZ-LJADHVKFSA-N	No	3.2	765.425	0
131348	131189-57-6			C24H30O14	COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O	SMTKSCGLXONVGL-ZEIULZLQSA-N	No	-0.2	542.164	0
128017	GR 55562			C23H26ClN3O2	CN(C)CCCC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3)O.Cl	NUDSRNNZTVHCKY-UHFFFAOYSA-N	Yes	NA	411.171	0
164456	Cd 2019			C25H26O3	CC1(CCCCC1)C2=C(C=CC(=C2)C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)OC	SWIWERVMTLKNLQ-UHFFFAOYSA-N	No	7.4	374.188	0
180604	REV-5901A			C22H26ClNO2	CCCCCC(C1=CC(=CC=C1)OCC2=NC3=CC=CC=C3C=C2)O.Cl	GDCJKFVOFPFJRS-UHFFFAOYSA-N	Yes	NA	371.165	0
131959	Fech-androst			C24H31FO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCF	QOEJEWOZMFGMLR-RSQYIHDOSA-N	No	3.7	450.205	0
447379	geneticin			C20H40N4O10	CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O	BRZYSWJRSDMWLG-KVXRWBJUSA-N	No	-5.8	496.274	0
76580	4-Methoxymethylpyridoxol hydrochloride			C9H14ClNO3	CC1=NC=C(C(=C1O)COC)CO.Cl	WIQVPGFUYBUXNC-UHFFFAOYSA-N	Yes	NA	219.066	0
10543	Thpoh			C4H13O5P	C(O)[P+](CO)(CO)CO.[OH-]	IOIHFHNPXJFODN-UHFFFAOYSA-M	Yes	NA	172.05	0
62633	Triethanolamine sulfate			C6H17NO7S	C(CO)N(CCO)CCO.OS(=O)(=O)O	RZRILSWMGXWSJY-UHFFFAOYSA-N	Yes	NA	247.073	0
42963	Lidofenin	D04730		C14H18N2O5	CC1=C(C(=CC=C1)C)NC(=O)CN(CC(=O)O)CC(=O)O	DJQJFMSHHYAZJD-UHFFFAOYSA-N	No	-1.6	294.122	0
219905	.alpha.-D-Glucofuranose, 1,2-O-(1-methylethylidene)-			C9H16O6	CC1(OC2C(C(OC2O1)C(CO)O)O)C	BGGCXQKYCBBHAH-UHFFFAOYSA-N	No	-0.3	220.095	0
251561	Tetrahydroalstonine			C21H24N2O3	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45	GRTOGORTSDXSFK-UHFFFAOYSA-N	No	2.7	352.179	0
127759	101046-20-2			C20H16N2O3	CN(C)C1=CC2=C(C=C1)C=C(O2)C3=CC=C(C=C3)N4C(=O)C=CC4=O	JQJNRLOLSDAAPI-UHFFFAOYSA-N	No	3.2	332.116	0
44154	2-Methylquinoline, hydrochloride			C10H10ClN	CC1=NC2=CC=CC=C2C=C1.Cl	XTSLCRPEKXYGBR-UHFFFAOYSA-N	Yes	NA	179.05	0
1352	Iso-H-7			C14H17N3O2S	CC1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3	QGSCXAWTTISKLF-UHFFFAOYSA-N	No	1	291.104	0
3445	DL-Gabaculine	C12110		C7H9NO2	C1C(C=CC=C1C(=O)O)N	KFNRJXCQEJIBER-UHFFFAOYSA-N	No	-2.2	139.063	0
241753	Dicyclohexylamine nitrite			C12H24N2O2	C1CCC(CC1)NC2CCCCC2.N(=O)O	ZFAKTZXUUNBLEB-UHFFFAOYSA-N	Yes	NA	228.184	0
443996	cefpimizole sodium	D01568		C28H25N6NaO10S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-].[Na+]	JLUNZNNMKVKUOH-MRMAQRIOSA-M	Yes	NA	692.097	0
258809	Madecassic acid			C30H48O6	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O	PRAUVHZJPXOEIF-UHFFFAOYSA-N	No	4.4	504.345	0
134946	UNII-942AS5KEH1			C21H24N2S	CC(C)(CSC1=NC2=CC=CC=C2C=C1C3=CC=CC=C3)N(C)C	ARPRLCXPAGXBRL-UHFFFAOYSA-N	No	5.3	336.166	0
2886	Cucurbitacin D			C30H44O7	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C	SRPHMISUTWFFKJ-UHFFFAOYSA-N	No	2.1	516.309	0
72286	levomepromazine maleate			C23H28N2O5S	CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C.C(=CC(=O)O)C(=O)O	IFLZPECPTYCEBR-PFEQFJNWSA-N	Yes	NA	444.172	0
121900	5-fluorodopa			C9H11BrFNO4	C1=C(C=C(C(=C1O)O)F)CC(C(=O)O)N.Br	PTEGRBINLSGCNO-UHFFFAOYSA-N	Yes	NA	294.986	0
100669	CI 980			C17H19N5O2	CCOC(=O)NC1=NC(=C2C(=C1)NCC(=N2)C3=CC=C(C=C3)C)N	LOSVFNDAEKTRMV-UHFFFAOYSA-N	No	2.3	325.154	0
146255	Xibenolol hydrochloride			C15H26ClNO2	CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C.Cl	ZNEAHTMGASMSKT-UHFFFAOYSA-N	Yes	NA	287.165	0
72168	Zolasartan			C24H20BrClN6O3	CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NNN=N5)C(=O)O)Cl	FIKYECRHLXONOX-UHFFFAOYSA-N	No	6.1	554.047	0
451447	Taribavirin HCl	D06651		C8H14ClN5O4	C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=N)N.Cl	PIGYMBULXKLTCJ-UHSSARMYSA-N	Yes	NA	279.073	0
133262	2-Propanol, 1-((1-(4-azidophenyl)-1-methylethyl)amino)-3-(9H-carbazol-4-yloxy)-			C24H25N5O2	CC(C)(C1=CC=C(C=C1)N=[N+]=[N-])NCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	JLAKDWUZBRFSTL-UHFFFAOYSA-N	No	5.8	415.201	0
64782	Methylephedrine	D08206		C11H17NO	CC(C(C1=CC=CC=C1)O)N(C)C	FMCGSUUBYTWNDP-ONGXEEELSA-N	No	1.7	179.131	0
5060	3-(3,4-Dimethoxyphenyl)-2-(pyridin-3-yl)acrylonitrile			C16H14N2O2	COC1=C(C=C(C=C1)C=C(C#N)C2=CN=CC=C2)OC	DBGZNJVTHYFQJI-UHFFFAOYSA-N	No	2.6	266.106	0
13358	Ethitanin			C5H12ClNO2S	CCOC(=O)C(CS)[NH3+].[Cl-]	JFKJWWJOCJHMGV-WCCKRBBISA-N	Yes	NA	185.028	0
442912	hydroquinidine	"C10696;D08048"		C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-NBGVHYBESA-N	No	3.1	326.199	0
60781	EFEGATRAN SULFATE	D03722		C21H34N6O7S	CNC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C=O.OS(=O)(=O)O	BISKEOIROPAOGY-RXQQAGQTSA-N	Yes	NA	514.221	0
168015	ETHYLENEDIAMINE SULFATE			C2H10N2O4S	C(CN)N.OS(=O)(=O)O	BNZCDZDLTIHJAC-UHFFFAOYSA-N	Yes	NA	158.036	0
107966	NAN-190 hydrobromide			C23H28BrN3O3	COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O.Br	AXRUEPFPTQYHQD-UHFFFAOYSA-N	Yes	NA	473.131	0
441686	Taraxasterol	C08636		C30H50O	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C	XWMMEBCFHUKHEX-CWFQSGEHSA-N	No	9.1	426.386	0
328778	NSC308879		HMDB0038243	C30H52O3	CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C	PVLHOJXLNBFHDX-UHFFFAOYSA-N	No	6.9	460.392	0
197788	3398-68-3			C11H18ClNO	CC(CC1=CC=C(C=C1)OC)NC.Cl	IQZVXWOBOYTPER-UHFFFAOYSA-N	Yes	NA	215.108	0
442911	Humulone	C10695		C21H30O5	CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O	VMSLCPKYRPDHLN-OAQYLSRUSA-N	No	4.2	362.209	0
364811	NSC631570			C66H72N6O15PS+3	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C	DZWOYVBKCHRHGV-UHFFFAOYSA-N	No	6.2	1251.451	3
118952	Benzidine acetate			C14H16N2O2	CC(=O)O.C1=CC(=CC=C1C2=CC=C(C=C2)N)N	AAECWZSULYTBQR-UHFFFAOYSA-N	Yes	NA	244.121	0
68516	1,3-dichloropropan-2-yl carbamate			C4H7Cl2NO2	C(C(CCl)OC(=O)N)Cl	JMNCUXPHXKHBPY-UHFFFAOYSA-N	No	0.8	170.985	0
122212	Fpl-57231			C29H34O9	CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)CCC(=O)O)CCC)O	QYBNDUVDBQPMBK-UHFFFAOYSA-N	No	4.9	526.22	0
124530	7-Mepq			C13H17INO2P	CCOP(C)OC1=CC2=C(C=CC=[N+]2C)C=C1.[I-]	VMZQPWQVQWJHHR-UHFFFAOYSA-M	Yes	NA	377.004	0
163199	UNII-R4254VF0K0			C4H13NO6S	C(CO)NCCO.OS(=O)(=O)O	PMIUHGKUXIEDLL-UHFFFAOYSA-N	Yes	NA	203.046	0
132958	UNII-596JG0W99X			C16H26N2O5S	CN1CCCC2=C1C(=CC=C2)OCC3CNCCO3.CS(=O)(=O)O	RSEKRLGWBUABQM-ZOWNYOTGSA-N	Yes	NA	358.156	0
70889	Carbobenzoxyglycylphenylalanine			C19H20N2O5	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CNC(=O)OCC2=CC=CC=C2	FLGYJBNDDWLTQR-UHFFFAOYSA-N	No	2	356.137	0
124964	CTK1F2859			C9H17O5PS	CCOP(=S)(OCC)OC(=CC(=O)OC)C	IPDDIRXDRFQIQW-UHFFFAOYSA-N	No	2.6	268.053	0
452156	Ferrocenium, (T-4)-tetrachloroferrate(1-)			C10H10Cl4Fe2	[CH-]1C=CC=C1.[CH-]1C=CC=C1.Cl[Fe](Cl)(Cl)Cl.[Fe+2]	UQCZJWFOAPCWBN-UHFFFAOYSA-J	Yes	NA	383.821	0
119335	UNII-Y95X7MD6EZ			C17H28N6O	CCCCCN(CCO)C1=CC(=NC2=NC=NN12)N3CCCCC3	JANOITYENFDMAC-UHFFFAOYSA-N	No	3	332.232	0
281327	WLN: L E5 B666 OV AHTTT&J A1 CQ E1 FV1OV3R DN2G2G& FQ			C35H45Cl2NO6	CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=CC35C)O	HFVNWDWLWUCIHC-UHFFFAOYSA-N	No	6	645.262	0
273111	Brucine, oxide			C23H26N2O5	COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC	HHHQMKWPZAYIAE-UHFFFAOYSA-N	No	0.4	410.184	0
39862	Butirosin sulphate			C21H49N5O22S2	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N.O.O.OS(=O)(=O)O.OS(=O)(=O)O	IUQWHBUMCWSQIM-OXNIXSIASA-N	Yes	NA	787.231	0
64733	Piperazine phosphate			C4H13N2O4P	C1CNCCN1.OP(=O)(O)O	NQQWFVUVBGSGQN-UHFFFAOYSA-N	Yes	NA	184.061	0
126880	NEP-IN-2			C16H23NO3S2	CC1=CC=CC=C1CC(CS)C(=O)NC(CCSC)C(=O)O	FGXXIAHRYGHABD-KZUDCZAMSA-N	No	2.2	341.112	0
123778	argipressin (4-9)			C28H49N13O10S2	C1CC(N(C1)C(=O)C(CSSCC(C(=O)O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	QLKCJPVQOVZUPP-XOQXHNSSSA-N	No	-9.9	791.317	0
197202	MA 144 N1	C18637		C42H55NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)N(C)C)O	CPUWOKRFRYWIHK-BPPBZOKFSA-N	No	3.8	813.357	0
65899	Isomolpan			C15H21NO2	CCCN1CCCC2C1COC3=C2C=C(C=C3)O	GSLWRDKYYIQKIM-JSGCOSHPSA-N	No	2.9	247.157	0
122257	N-cyclopropyl adenosine-5'-carboxamide			C13H16N6O4	C1CC1NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	MYNRELUCFAQMFC-LBXNUOQPSA-N	No	-0.5	320.123	0
18499	Bretyllium			C11H17Br2N	CC[N+](C)(C)CC1=CC=CC=C1Br.[Br-]	OIICUUGPVAEJSH-UHFFFAOYSA-M	Yes	NA	322.971	0
55751	Tiospirone hydrochloride	D02688		C24H33ClN4O2S	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54.Cl	RYAWYTKDKQCORF-UHFFFAOYSA-N	Yes	NA	476.201	0
4424	NSC612113			C38H42N4O6	C=CCN1CCC23C4C(=NN=C5CCC6(C7CC8=C9C6(C5OC9=C(C=C8)O)CCN7CC=C)O)CCC2(C1CC1=C3C(=C(C=C1)O)O4)O	AJPSBXJNFJCCBI-UHFFFAOYSA-N	No	4	650.31	0
130134	124199-70-8			C26H21NO3	C1=CC=C(C=C1)CC(C(=O)OC2=CC=CC3=CC=CC=C32)NC(=O)C4=CC=CC=C4	ZQXYCKKORALUQS-UHFFFAOYSA-N	No	5.9	395.152	0
161004	Zinc hematoporphyrin			C34H36N4O6Zn	[H+].[H+].CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C(C)O)C)C(C)O)C)CCC(=O)[O-])CCC(=O)[O-].[Zn+2]	IFCVUNYQIFCACE-UHFFFAOYSA-L	Yes	NA	660.193	0
131351	Bso ethyl ester			C10H22N2O3S	CCC(C)S(=N)(=O)CCC(C(=O)OCC)N	LTSXFJISUHNKQB-OYNLBEDRSA-N	No	2	250.135	0
1589	5,12,20-trihydroxy-6,8,10,14-eicosatetraenoic acid			C20H32O5	C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO	PTJFJXLGRSTECQ-UHFFFAOYSA-N	No	2.5	352.225	0
128548	Mdl 25637			C13H25NO10	COC1(C(C(C(C(O1)CO)O)O)O)C2C(C(C(C(N2)CO)O)O)O	JVHNDORZQVXCHS-RWKVSTELSA-N	No	-4.7	355.148	0
433531	Physalin F		HMDB0034092	C28H30O10	CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	VSLWNSSUMFSGFF-UHFFFAOYSA-N	No	0.1	526.184	0
114899	PD 123177	C15552		C29H28N4O3	CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N	KLVDUSUYBDMJKR-UHFFFAOYSA-N	No	3.6	480.216	0
98248	6-Hydroxytetrahydroharman			C12H14N2O	CC1C2=C(CCN1)C3=C(N2)C=CC(=C3)O	GHKJDZJAHHVUTD-UHFFFAOYSA-N	No	1.5	202.111	0
65129	dIUTP			C9H14IN2O14P3	C1C(C(OC1N2C=C(C(=O)NC2=O)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	ZWDWDTXYXXJLJB-RRKCRQDMSA-N	No	-4.8	593.87	0
118333	Indenolol hydrochloride			C15H22ClNO2	CC(C)NCC(COC1=CC=CC2=C1C=CC2)O.Cl	LQUALIUFEGJTKA-UHFFFAOYSA-N	Yes	NA	283.134	0
128508	AC1L2TX3			C24H32O5	CCC(=O)OC1C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CC)C)O	QKLDCEYHDKPVDK-PRIYMHJNSA-N	No	4.1	400.225	0
194426	71974-09-9			C12H21N3O7	C(CC(C(=O)O)N)C(C(C(=O)O)N)C(=O)CCC(C(=O)O)N	PARIWXLJGXMMNN-PLNIMILXSA-N	No	-9.9	319.138	0
278679	Cephalotaxine			C18H21NO4	COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1O)OCO5	YMNCVRSYJBNGLD-UHFFFAOYSA-N	No	0.2	315.147	0
83273	Nitrosodimethylurea			C3H7N3O2	CNC(=O)N(C)N=O	BHMHNSQLZKUIMD-UHFFFAOYSA-N	No	-0.2	117.054	0
99921	PD 118879			C16H17FN4O3	C1CC1N2C=C(C(=O)C3=CC(=C(N=C32)N4CCC(C4)N)F)C(=O)O	MUKSDTOOLRNSIO-UHFFFAOYSA-N	No	-0.1	332.128	0
121899	Fpl 52694			C16H18O6	CCCC1=C2C(=C(C=C1)OCC(C)O)C(=O)C=C(O2)C(=O)O	YQCGBHBRCNCNLL-UHFFFAOYSA-N	No	2.7	306.11	0
162115	5-Hydroxy Dantrolene			C14H10N4O6	C1=CC(=CC=C1C2=CC=C(O2)C=NN3C(C(=O)NC3=O)O)[N+](=O)[O-]	PGORTQZSSAZLCK-UHFFFAOYSA-N	No	1.1	330.06	0
125949	UNII-CR91BPI5TT			C21H21NO2	CC(CO)(CO)NCC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC=C43	YTHQUBIKIOUZBQ-UHFFFAOYSA-N	No	2.8	319.157	0
80811	Triphenylphosphine hydrobromide			C18H16BrP	C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.Br	CMSYDJVRTHCWFP-UHFFFAOYSA-N	Yes	NA	342.017	0
126579	Cocus I			C18H20O6	COC1=CC(=C(C=C1C2CC3=C(C(=C(C=C3)O)O)OC2)OC)OC	ZRLWPQMAJQKTFX-LLVKDONJSA-N	No	2.9	332.126	0
62481	ISOTHIOCYANIC ACID			CHNS	C(=N)=S	GRHBQAYDJPGGLF-UHFFFAOYSA-N	No	1.6	58.983	0
126054	CHEMBL1512545			C28H32N8O6	C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)CC(=O)NCCN)NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O	JFRJCQJVFMHZOO-QZHHGCDDSA-N	No	0.2	576.244	0
129562	LY 203647			C21H30N8O3	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NN(N=N2)CCCCC3=NNN=N3	LTMJMFMIOHHHIQ-UHFFFAOYSA-N	No	4.2	442.244	0
3814	k-252b			C26H19N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)O)O	AMSOPBXQXSAAAC-UHFFFAOYSA-N	No	2.4	453.132	0
165397	Copper(II) acetate monohydrate			C4H8CuO5	CC(=O)[O-].CC(=O)[O-].O.[Cu+2]	NWFNSTOSIVLCJA-UHFFFAOYSA-L	Yes	NA	198.967	0
164451	Ici-215001			C19H23NO6	C1=CC=C(C=C1)OCC(CNCCOC2=CC=C(C=C2)OCC(=O)O)O	MXWICZOXPUWAHY-HNNXBMFYSA-N	No	-0.5	361.153	0
387977	Curcumenol	C16942	HMDB0033960	C15H22O2	CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O	ISFMXVMWEWLJGJ-UHFFFAOYSA-N	No	2.2	234.162	0
167446	Cicloprolol hydrochloride	D03490		C18H30ClNO4	CC(C)NCC(COC1=CC=C(C=C1)OCCOCC2CC2)O.Cl	IFQJSQQPCCLGLZ-UHFFFAOYSA-N	Yes	NA	359.186	0
131092	HDMA			C35H50N2O10	CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)OCC(=O)NCCCCCC(=O)ON6C(=O)CCC6=O	KHNDABJZSPPYLE-MZARVJLWSA-N	No	1	658.347	0
293275	Citreoviridin			C23H30O6	CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O	JLSVDPQAIKFBTO-UHFFFAOYSA-N	No	2.6	402.204	0
128500	Bromofosfamide			C7H15BrClN2O2P	C1CN(P(=O)(OC1)NCCBr)CCCl	ZJVAVRRLTFVZIP-UHFFFAOYSA-N	No	1	303.974	0
27886	Digitoxin digitoxoside			C35H54O10	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C(C3)CCC5C4CCC6(C5(CCC6C7=CC(=O)OC7)O)C)C)C)O)O	CERUVRSAHAFOLZ-LAWPZHMJSA-N	No	2.4	634.372	0
82333	N-Acetylcysteinamide			C5H10N2O2S	CC(=O)NC(CS)C(=O)N	UJCHIZDEQZMODR-SCSAIBSYSA-N	No	-0.3	162.046	0
163844	Cgs 20625			C18H19N3O2	COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2	UBLXQFIFWUEVGJ-UHFFFAOYSA-N	No	3.6	309.148	0
162613	Benzoic acid, 3-amino-, ethyl ester, hydrochloride			C9H12ClNO2	CCOC(=O)C1=CC(=CC=C1)N.Cl	XFCIMIQCFPNSMC-UHFFFAOYSA-N	Yes	NA	201.056	0
260623	N1-Methyladenosine			C11H15N5O4	CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O	GFYLSDSUCHVORB-UHFFFAOYSA-N	No	-1	281.112	0
21239	UNII-V5JEX3KGDA			C17H13ClN2O4S	CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N=NC2=C(C=CC3=CC=CC=C32)O	IYHIFXGFKVJNBB-UHFFFAOYSA-N	No	4.3	376.028	0
317843	(-)-Dicentrine			C20H21NO4	CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3	YJWBWQWUHVXPNC-CQSZACIVSA-N	No	3.2	339.147	0
119120	DOPG			C42H79O10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC	DSNRWDQKZIEDDB-UHFFFAOYSA-N	No	12.5	774.541	0
107986	Mesatp cpd			C11H18N5O13P3S	CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	XNOBOKJVOTYSJV-VTHZCTBJSA-N	No	-4.9	552.983	0
165797	UNII-EOB8L03FSG			Cl2H4O2Pd	O.O.[Cl-].[Cl-].[Pd+2]	XILWPJQFJFHOSI-UHFFFAOYSA-L	Yes	NA	211.862	0
475701	Copper polyphthalocyanine			C32H16CuN8	C1=CC=C2C(=C1)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=CC=CC=C76)C8=CC=CC=C85)C9=CC=CC=C94.[Cu]	VVOLVFOSOPJKED-UHFFFAOYSA-N	Yes	NA	575.079	0
59773	3,3-Difluorochlorambucil			C14H17Cl2F2NO2	C1=CC(=CC=C1CC(CC(=O)O)(F)F)N(CCCl)CCCl	BUEVKJMGAZEULE-UHFFFAOYSA-N	No	3.7	339.06	0
173608	145096-04-4			C20H23ClO3	CC1=CC=C(C=C1)OC(CCCCCC2=CC=C(C=C2)Cl)C(=O)O	DDDYMWYRGWBBNA-UHFFFAOYSA-N	No	6.3	346.134	0
115128	Selenium trioxide			O3Se	O=[Se](=O)=O	VFLXBUJKRRJAKY-UHFFFAOYSA-N	No	NA	127.901	0
115242	Naphth(1,2-b)oxirene			C10H6O	C1=CC=C2C(=C1)C=CC3=C2O3	YDRQTXULVDCOJX-UHFFFAOYSA-N	No	2.2	142.042	0
162407	UNII-Y9000MG4V8			C18H19N3	CC(C)(C)C1=NC(=C(N1)C2=CC=CC=C2)C3=CN=CC=C3	CEOUDUCITJEQQT-UHFFFAOYSA-N	No	4	277.158	0
188390	Cgp-42700			C42H36N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)CC9=CC=CC=C9)N(C)C(=O)C1=CC=CC=C1)OC	ABNYYFBELSVSNV-OSODCVOKSA-N	No	6.5	660.274	0
231125	GRAYANOTOXIN 1			C22H36O7	CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O	NXCYBYJXCJWMRY-UHFFFAOYSA-N	No	0.8	412.246	0
235244	Dauricine			C38H44N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC	AQASRZOCERRGBL-UHFFFAOYSA-N	No	6.7	624.32	0
14084	Benzylhydrazine hydrochloride			C7H11ClN2	C1=CC=C(C=C1)CNN.Cl	PRBLRLQZOKOQCQ-UHFFFAOYSA-N	Yes	NA	158.061	0
126535	Pepsinogen (1-12)			C65H122N18O14	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)N	YCTFGCQXUFQSBK-SVENNQHVSA-N	No	-3.1	1378.939	0
101748	Heptitol		HMDB0033750	C7H16O7	C(C(C(C(C(C(CO)O)O)O)O)O)O	OXQKEKGBFMQTML-UHFFFAOYSA-N	No	-3.7	212.09	0
93719	Hexahydro-4-Methylphthalic Acid			C9H14O4	CC1CCC(C(C1)C(=O)O)C(=O)O	YWVFNWVZBAWOOY-UHFFFAOYSA-N	No	1.1	186.089	0
131624	N(alpha)-Tosylglycyl-3-amidinophenylalanine methyl ester			C20H24N4O5S	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)NC(CC2=CC=CC(=C2)C(=N)N)C(=O)OC	YAEIKQDHLCFGAA-KRWDZBQOSA-N	No	1.5	432.147	0
70858	UNII-383272EF0I			C17H20ClNS2	CN(C)CCC=C1C2=C(SCC3=CC=CC=C31)SC=C2.Cl	KTFGSVWWMYCIJB-UHFFFAOYSA-N	Yes	NA	337.073	0
159470	CGP-28014			C12H19N3O	CCCN(CCC)C=NC1=CC=CC(=O)N1	MEYPAYJYAZKERR-UHFFFAOYSA-N	No	1.9	221.153	0
128600	Emd 21388			C16H10Br2O4	CC1=C(OC2=C(C1=O)C=C(C=C2)O)C3=CC(=C(C(=C3)Br)O)Br	GKDYOXMZSXVKPP-UHFFFAOYSA-N	No	4.6	425.893	0
446355	(S)-MCPG			C10H11NO4	CC(C1=CC=C(C=C1)C(=O)O)(C(=O)O)N	DNCAZYRLRMTVSF-JTQLQIEISA-N	No	-2	209.069	0
123878	Delt-I			C37H52N8O10	CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	CJAORFIPPWIGPG-OBUNQCGMSA-N	No	-1.7	768.381	0
325003	hexoprenaline sulfate	D02396		C22H34N2O10S	C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O.OS(=O)(=O)O	GTDCHGNGVGRHQY-UHFFFAOYSA-N	Yes	NA	518.193	0
4040	Methyl 2-amino-3-sulfanylpropanoate			C4H9NO2S	COC(=O)C(CS)N	MCYHPZGUONZRGO-UHFFFAOYSA-N	No	-0.5	135.035	0
121459	Dihydrostreptomycin sulphate			C21H43N7O16S	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.OS(=O)(=O)O	GSPKOIJAMLDYCY-RMIBZTJPSA-N	Yes	NA	681.249	0
84017	ER 42859			C43H81N3O14	CCC1C(C(C(C(=NOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)OCOCCN(C)C)(C)O	OYWJWZVRBXELPW-UHFFFAOYSA-N	No	3.8	863.572	0
159557	Hdmnkvldl			C46H77N13O15S	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)OC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CN=CN1)N)NC(=O)C(C(C)C)N	APVQHKQHSCNFIW-KSALCKNPSA-N	No	-6.9	1083.538	0
431186	NSC-290205			C31H44Cl2N2O3	CC12CCC(CC1CCC3C2CCC4(C3CCC(=O)N4)C)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl	JMZJBCNHUJOLER-UHFFFAOYSA-N	No	6.6	562.273	0
155796	EL 919			C10H4F7N3O2	C1=C(C=C(C2=C1NC(=N2)C(C(F)F)(F)F)[N+](=O)[O-])C(F)(F)F	KSYXQTLWGFQAPR-UHFFFAOYSA-N	No	3.5	331.019	0
24073	Sodium adipate			C6H8Na2O4	C(CCC(=O)[O-])CC(=O)[O-].[Na+].[Na+]	KYKFCSHPTAVNJD-UHFFFAOYSA-L	Yes	NA	190.022	0
76297	Butyrylcholine chloride			C9H20ClNO2	CCCC(=O)OCC[N+](C)(C)C.[Cl-]	VCOBYGVZILHVOO-UHFFFAOYSA-M	Yes	NA	209.118	0
119173	Meobgdtc			C15H23NO6S2	COC1=CC=C(C=C1)CN(CC(C(C(C(CO)O)O)O)O)C(=S)S	TZHIVOUINWKLSG-REWJHTLYSA-N	No	-0.8	377.097	0
124001	cobalt ammonium complex			CoH15N6	N.N.N.[NH2-].[NH2-].[NH2-].[Co+3]	VZVHUBYZGAUXLX-UHFFFAOYSA-N	Yes	NA	158.069	0
119330	91440-30-1			C22H27N5O3	C1=CC=C2C(=C1)C3=NN(C4=C3C(=C(C=C4)NCCNCCO)C2=O)CCNCCO	VHKZUBOWZGHDQA-UHFFFAOYSA-N	No	1	409.211	0
55464	QUINACAINOL			C21H30N2O	CC(C)(C)C1=NC2=CC=CC=C2C(=C1)C(CCC3CCNCC3)O	OPNPUTUBENWDBA-UHFFFAOYSA-N	No	4.1	326.236	0
107700	UNII-XP857D0YL2			C24H26N4O4	CC(N1C=C(C2=CC=CC=C21)CC(C(=O)O)N)N3C=C(C4=CC=CC=C43)CC(C(=O)O)N	DETVQFQGSVEQBH-PMACEKPBSA-N	No	-2.4	434.195	0
130990	Minopafant	D02158		C46H73ClN4O9	CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(CC1)C(=O)OCC(COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C3=CC=CC=C3OC)OC.[Cl-]	IXRMFSBOHHRXSS-YPMTVOEDSA-N	Yes	NA	860.507	0
60717	BATELAPINE			C16H20N6	CC1=NN2C(=N1)CC3=CC=CC=C3N=C2N4CCN(CC4)C	PUHMYHQVPODHCZ-UHFFFAOYSA-N	No	1.8	296.175	0
169499	33334-54-2			C6H12ClN5O2	C1=C(NC=N1)CC(C(=O)O)(N)NN.Cl	FKWFYUKAWGCOOY-UHFFFAOYSA-N	Yes	NA	221.068	0
159860	Dioscin (6CI,7CI,8CI)			C45H72O16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	VNONINPVFQTJOC-IOJPLSKKSA-N	No	1.3	868.482	0
115370	Ace inhibitor BG-2			C57H89N13O13S	CC(C)C(C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)CN	MGYNMUZMHGMZTN-FCHOXZRBSA-N	No	-0.7	1195.642	0
17467	7244-14-6		HMDB0029855	C20H14N2O10S3	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O	JZGWEIPJUAIDHM-UHFFFAOYSA-N	No	2.1	537.981	0
131337	8-(Dicyclopropylmethyl)-1,3-dipropylxanthine			C18H26N4O2	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C(C3CC3)C4CC4	OEPXIQLEKWHAGE-UHFFFAOYSA-N	No	4.6	330.206	0
4895	PREDNISOLONE-21-ACETATE			C23H30O6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O	LRJOMUJRLNCICJ-UHFFFAOYSA-N	No	2.4	402.204	0
25949	CUPRIC ACETYLACETONATE			C10H16CuO4	CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cu]	ZKXWKVVCCTZOLD-UHFFFAOYSA-N	Yes	NA	263.034	0
47652	Nantradol HCl	D05117		C27H36ClNO4	CC1C2CCC(CC2C3=C(C=C(C=C3N1)OC(C)CCCC4=CC=CC=C4)OC(=O)C)O.Cl	NSOGAHPJIFTUHV-DVTLTWPTSA-N	Yes	NA	473.233	0
62962	Triamcinolone acetonide 21-palmitate			C40H61FO7	CCCCCCCCCCCCCCCC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC(O2)(C)C	DZQIYNZZUKIZNS-RCFDOMGHSA-N	No	10.4	672.44	0
65886	Minamestane			C19H23NO2	CC12CCC3C(C1CCC2=O)C=CC4=C(C(=O)C=CC34C)N	DAKHYLIFCYPHQW-KZQROQTASA-N	No	2.5	297.173	0
163819	Homodestruxin B			C31H53N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)CC)C	WWALEZSSEHJILM-GNUKRQLOSA-N	No	3.2	607.394	0
351667	His-ala		HMDB0028878	C9H14N4O3	CC(C(=O)O)NC(=O)C(CC1=CN=CN1)N	FRJIAZKQGSCKPQ-UHFFFAOYSA-N	No	-3.5	226.107	0
93365	Fenpropimorph	C18787		C20H33NO	CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C	RYAUSSKQMZRMAI-ALOPSCKCSA-N	No	5.2	303.256	0
470126	Quinupristin			C53H67N9O10S	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	WTHRRGMBUAHGNI-GPTHOQPFSA-N	No	4.2	1021.473	0
93858	Tosufloxacin tosylate			C26H23F3N4O6S	CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F	CSSQVOKOWWIUCX-UHFFFAOYSA-N	Yes	NA	576.129	0
65245	6-Aminothymine			C5H7N3O2	CC1=C(NC(=O)NC1=O)N	CUTGVWHMTHWOJP-UHFFFAOYSA-N	No	-1.1	141.054	0
34645	Isopulegone		HMDB0035741	C10H16O	CC1CCC(C(=O)C1)C(=C)C	RMIANEGNSBUGDJ-UHFFFAOYSA-N	No	2.8	152.12	0
173582	Det-tyr(Et)ovt			C48H76N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC(CC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)(CC)CC)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	UYGMRHUEMYYFAR-UHFFFAOYSA-N	No	-1.3	1076.515	0
193885	2-(pyridin-2-ylamino)acetic acid			C7H8N2O2	C1=CC=NC(=C1)NCC(=O)O	VWSWWWOLLQGVGN-UHFFFAOYSA-N	No	0.8	152.059	0
439771	(S)-2-Amino-3-chloropropanoic acid	C02634		C3H6ClNO2	C(C(C(=O)O)N)Cl	ASBJGPTTYPEMLP-UWTATZPHSA-N	No	-2.8	123.009	0
92830	Phenol, 4,4'-(1,2-ethenediyl)bis-			C14H12O2	C1=CC(=CC=C1C=CC2=CC=C(C=C2)O)O	XLAIWHIOIFKLEO-UHFFFAOYSA-N	No	3.5	212.084	0
442628	Australine	C10132		C8H15NO4	C1CN2C(C(C(C2C1O)O)O)CO	AIQMLBKBQCVDEY-OZRXBMAMSA-N	No	-1.7	189.1	0
149399	trans-Dcpo			C3H4Cl2O	C(C1C(O1)Cl)Cl	RLGCGUQZAWGNEO-GBXIJSLDSA-N	No	1.3	125.964	0
126985	P3CS			C57H108N2O9S	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)O	DEXMLDCINRCPNE-VHJYOLMMSA-N	No	20.3	996.778	0
169532	Ellipticine hydrochloride			C17H15ClN2	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=CC=CC=C4N2.Cl	VSBNVARERCGCEF-UHFFFAOYSA-N	Yes	NA	282.092	0
196088	Ddalaavp			C47H66N14O12S2	CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O	ZSQRCQGFSCQHFK-UHFFFAOYSA-N	No	-3.6	1082.443	0
72332	homoharringtonine			C29H39NO9	CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O	HYFHYPWGAURHIV-ZEDNPHJLSA-N	No	0.8	545.262	0
8269	OXYPHENISATIN ACETATE	D05320		C24H19NO5	CC(=O)OC1=CC=C(C=C1)C2(C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)OC(=O)C	PHPUXYRXPHEJDF-UHFFFAOYSA-N	No	3.5	401.126	0
159236	Gizzerosine			C11H20N4O2	C1=C(NC=N1)CCNCCCCC(C(=O)O)N	LFNFNJYYTXESHV-JTQLQIEISA-N	No	-2.6	240.159	0
159941	Disilver thiosulphate			Ag2H2O3S2+2	OS(=O)(=S)O.[Ag+].[Ag+]	BLZGNFOLSIAOSQ-UHFFFAOYSA-N	Yes	NA	329.754	2
203595	Succinylmonocholine iodide			C9H18INO4	C[N+](C)(C)CCOC(=O)CCC(=O)O.[I-]	JHJSYFCOIPGPHA-UHFFFAOYSA-N	Yes	NA	331.028	0
44158	1-Amino-2,3,7,8-tetrachlorodibenzo-p-dioxin			C12H5Cl4NO2	C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)N	QPIFFXJYQGYVPN-UHFFFAOYSA-N	No	5.3	336.904	0
60845	CHEMBL296753			C18H25N3O	CCCN(CCC)C1CC2=CNC3=C2C(=C(C=C3)C(=O)N)C1	YTOJFUORFUYGSV-UHFFFAOYSA-N	No	3.1	299.2	0
1901	81246-85-7			C20H32O3	CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O	DBWQSCSXHFNTMO-UHFFFAOYSA-N	No	5.4	320.235	0
369636	Swertisin			C22H22O10	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O	ABRULANJVVJLFI-UHFFFAOYSA-N	No	0.5	446.121	0
65646	Lenampicillin	D08110		C21H23N3O7S	CC1=C(OC(=O)O1)COC(=O)C2C(SC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)N)(C)C	ZKUKMWMSYCIYRD-ZXFNITATSA-N	No	1.7	461.126	0
123671	Alphazurine		HMDB0032280	C37H36N2O9S3	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O	CTRXDTYTAAKVSM-UHFFFAOYSA-N	No	4.7	748.158	0
196430	Phe-ala-arg-CK			C19H29ClN6O3	CC(C(=O)NC(=O)C(CC1=CC=CC=C1)N)NC(CCCN=C(N)N)C(=O)CCl	UXMGFTICECPEOA-QEJZJMRPSA-N	No	0	424.199	0
72340	Tetrahydroalstonine	C11682		C21H24N2O3	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45	GRTOGORTSDXSFK-DLLGKBFGSA-N	No	2.7	352.179	0
299559	40227-17-6			C8H6N4	CC1=NC(=C(N=C1C)C#N)C#N	VPRRXMCIOHZBCX-UHFFFAOYSA-N	No	1	158.059	0
93176	34592-47-7			C4H7NO2S	C1C(NCS1)C(=O)O	DZLNHFMRPBPULJ-VKHMYHEASA-N	No	-2.3	133.02	0
65204	Rhodamine 110			C20H14N2O3	C1=CC=C(C(=C1)C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N)C(=O)O	UPZKDDJKJWYWHQ-UHFFFAOYSA-N	No	2.2	330.1	0
174596	Substance P (4-11), pro(4)-val(8)-trp(7,9,10)-			C58H74N14O10S	CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C7CCCN7	BRNJDUSQUDIUSH-LINJYZGSSA-N	No	1.9	1158.543	0
104893	2-propylpent-2-enoic acid			C8H14O2	CCCC(=CCC)C(=O)O	ZKNJEOBYOLUGKJ-UHFFFAOYSA-N	No	2.4	142.099	0
196129	Maduramicin			C47H80O17	CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)OC7CC(C(C(O7)C)OC)OC)(C)O)C	RWVUEZAROXKXRT-VQLSFVLHSA-N	No	3.9	916.54	0
119581	Butanedioic acid, 2,3-bis(1,2-dicarboxyethoxy)-			C12H14O14	C(C(C(=O)O)OC(C(C(=O)O)OC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O	LQHFQYDCTTYMQM-UHFFFAOYSA-N	No	-2.6	382.038	0
162389	UNII-685ZU7K3SY			C21H28O4	CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C(=O)O)C(=C1)O	OGXXAQFMAFTSRU-HZPDHXFCSA-N	No	5.1	344.199	0
1962	CHEMBL190589			C9H12N2O	C1CNC1COC2=CN=CC=C2	XKFMBGWHHBCWCD-UHFFFAOYSA-N	No	0.6	164.095	0
98375	6543-83-5			C13H14N2O2	CC1(C2=C(CCN1)C3=CC=CC=C3N2)C(=O)O	CNUNWGNKMNLSTM-UHFFFAOYSA-N	No	-0.8	230.106	0
204058	SC-53228			C31H41NO7	CCCC1=C(C=CC2=C1OC(CC2)CCC(=O)O)OCCCOC3=C(C(=C(C=C3)C(=O)NC)OC)CC4CC4	YWYUQSGYKDEAMJ-QFIPXVFZSA-N	No	6.2	539.288	0
124925	8-Oxo-2'-deoxyadenosine			C10H13N5O4	C1C(C(OC1N2C3=C(C(=NC=N3)N)NC2=O)CO)O	NDWAUKFSFFRGLF-YRZWDFBDSA-N	No	-1.5	267.097	0
9377	HYDROXYAMPHETAMINE HYDROBROMIDE	D04473		C9H14BrNO	CC(CC1=CC=C(C=C1)O)N.Br	RZCJLMTXBMNRAD-UHFFFAOYSA-N	Yes	NA	231.026	0
416228	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-UHFFFAOYSA-N	No	-0.1	631.299	0
96335	1149-16-2			C14H12N2O2	C1=CC=C(C(=C1)N=CC=NC2=CC=CC=C2O)O	FZKAPSZEPRQQGK-UHFFFAOYSA-N	No	2.6	240.09	0
67412	138-92-1	D01187		C5H11Cl2N3	C1=C(NN=C1)CCN.Cl.Cl	BUXCUOWXTOKEMQ-UHFFFAOYSA-N	Yes	NA	183.033	0
126725	Flumolol			C17H26FNO4	CCOC(=O)CCC1=CC(=C(C=C1)OCC(CNC(C)C)O)F	AXFBWQJYWRDHOP-UHFFFAOYSA-N	No	2.2	327.185	0
193561	Methylphosphonothioic acid, O,S-dihexyl ester			C13H29O2PS	CCCCCCOP(=O)(C)SCCCCCC	BFCOPFGVTQQORZ-UHFFFAOYSA-N	No	4.5	280.163	0
173759	trans-Hydroxy Praziquantel			C19H24N2O3	C1CC(CCC1C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2)O	OKTGUGBZQBTMHZ-UHFFFAOYSA-N	No	1.1	328.179	0
30926	N-Hydroxyacetamidine			C2H6N2O	CC(=NO)N	AEXITZJSLGALNH-UHFFFAOYSA-N	No	-0.6	74.048	0
96818	1655-49-8			C18H18N6O10	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	XFVSVNWYIWINEC-HNNXBMFYSA-N	No	4.7	478.108	0
442034	GRAYANOTOXIN I	C09103		C22H36O7	CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O	NXCYBYJXCJWMRY-XNELDADBSA-N	No	0.8	412.246	0
66769	2-Chloro-3-methylpyrazine			C5H5ClN2	CC1=NC=CN=C1Cl	WZHWPZQQPWKEAV-UHFFFAOYSA-N	No	1.1	128.014	0
170747	S-Isobutylisothiourea			C5H12N2S	CC(C)CSC(=N)N	MYEMTLRUESEWMA-UHFFFAOYSA-N	No	1.5	132.072	0
128724	8-(N,N-Dimethyl)mitozolomide			C9H11ClN6O2	CN(C)C(=O)C1=C2N=NN(C(=O)N2C=N1)CCCl	OMUDWEBSOQBFST-UHFFFAOYSA-N	No	0.1	270.063	0
122637	140158-13-0			C10H16N5O14P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-])O	IWEKENYUWQNKCU-NYNCVSEMSA-N	No	-4	522.991	0
22150	UNII-5FS1NJ6Q8N			C27H28N2O4	COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4	MFKMXUFMHOCZHP-UHFFFAOYSA-N	No	6.2	444.205	0
29569	PDSP1_001724			C16H14ClN3O3	CC(=O)NNC(=O)N1CC2=C(C=CC(=C2)Cl)OC3=CC=CC=C31	UETSVHKFTALXNP-UHFFFAOYSA-N	No	2.3	331.072	0
167654	17400-77-0			C18H25NO13	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O	IAYJZWFYUSNIPN-LTHBGAKLSA-N	No	-2.6	463.133	0
122322	Mcp-tva-argipressin			C51H74N12O10S2	CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5	DRLYXDZRLDZVIS-XXNQTUAPSA-N	No	1.1	1078.509	0
476486	Echinocystic acid			C30H48O4	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C	YKOPWPOFWMYZJZ-RQDPUMMDSA-N	No	6.9	472.355	0
17367	7517-76-2			C8H10N2O2	C1CC(CCC1N=C=O)N=C=O	CDMDQYCEEKCBGR-UHFFFAOYSA-N	No	3	166.074	0
127825	KF-1492			C18H19NO3S	CC1=CC=C(C=C1)CSC(=O)NC(CC2=CC=CC=C2)C(=O)O	VZGFBWQZOIKMRJ-INIZCTEOSA-N	No	3.9	329.109	0
139577	TA-1801			C17H14ClNO4	CCOC(=O)CC1=C(OC(=N1)C2=CC=C(C=C2)Cl)C3=CC=CO3	HUPJQAHXMFEKJY-UHFFFAOYSA-N	No	3.6	331.061	0
86387	3,6-Dinitrobenzo(a)pyrene			C20H10N2O4	C1=CC=C2C(=C1)C3=C4C(=C2[N+](=O)[O-])C=CC5=C(C=CC(=C54)C=C3)[N+](=O)[O-]	FZBOFNLBBMIJMT-UHFFFAOYSA-N	No	6.1	342.064	0
121850	Brl-44408			C13H17N3	CC1C2=CC=CC=C2CN1CC3=NCCN3	SGOFAUSEYBZKDQ-UHFFFAOYSA-N	No	0.8	215.142	0
161283	N-Desmethylpheniramine			C15H18N2	CNCCC(C1=CC=CC=C1)C2=CC=CC=N2	GDCVFNAQLOMGMS-UHFFFAOYSA-N	No	2.3	226.147	0
131367	131339-23-6			C20H30O3	CCC1C(O1)CC=CCC=CCC=CCC=CCCCC(=O)O	GPQVVJQEBXAKBJ-UHFFFAOYSA-N	No	4.8	318.219	0
442929	Peganine	C10733		C11H12N2O	C1CN2CC3=CC=CC=C3N=C2C1O	YIICVSCAKJMMDJ-SNVBAGLBSA-N	No	0.4	188.095	0
430021	Esorubicin			C27H29NO10	CC1CC(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N	ITSGNOIFAJAQHJ-UHFFFAOYSA-N	No	2.2	527.179	0
130456	ACDCP			C6H16Cl2N2Pt	C1CCC(CC1)N.N.[Cl-].[Cl-].[Pt+2]	OSALTHMLNADUIV-UHFFFAOYSA-L	Yes	NA	381.034	0
441344	Dicyclomine hydrochloride	D00717		C19H36ClNO2	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2.Cl	GUBNMFJOJGDCEL-UHFFFAOYSA-N	Yes	NA	345.243	0
123782	149400-88-4			C11H14N6	C1CC(=NN=C(N)N)C2=C1C(=CC=C2)C(=N)N	CYPGNVSXMAUSJY-UHFFFAOYSA-N	No	-0.3	230.128	0
162602	Dopamine quinone	C17755	HMDB0012219	C8H9NO2	C1=CC(=O)C(=O)C=C1CCN	PQPXZWUZIOASKS-UHFFFAOYSA-N	No	-0.8	151.063	0
21847	Benzetimide	D07513		C23H26N2O2	C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4	LQQIVYSCPWCSSD-UHFFFAOYSA-N	No	3.1	362.199	0
124332	Dabequine			C19H23N3	CCN(CC)CCNC1=CC=NC2=CC3=CC=CC=C3C=C12	UWOLEGVHCLTYCB-UHFFFAOYSA-N	No	3.9	293.189	0
163047	SC 28538			C13H12N3NaO5S	CN1C(=CN=C1SCCOC2=CC=C(C=C2)C(=O)[O-])[N+](=O)[O-].[Na+]	ZRQHQPBCTPQLFJ-UHFFFAOYSA-M	Yes	NA	345.04	0
124581	1,3-Dadppt			C44H77NO8	CCCCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCCCCCCCCC)O)(C(=O)C(CC1=C(C(=CC=C1)O)O)N)O)O	NEPLGLCILRJJRU-UHFFFAOYSA-N	No	12.4	747.565	0
253193	Pheophorbide a	C18021		C35H36N4O5	CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C	RKEBXTALJSALNU-LDCXZXNSSA-N	No	2.7	592.269	0
99512	Epismilagenin			C27H44O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	GMBQZIIUCVWOCD-SGKIHABASA-N	No	6.5	416.329	0
359501	NSC620482			C31H44Cl2N2O3	CC12CCC(CC1CCC3C2CCC4(C3CCC(=O)N4)C)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl	JMZJBCNHUJOLER-VNCUCJBFSA-N	No	6.6	562.273	0
60602	NIGULDIPINE			C36H39N3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	SVJMLYUFVDMUHP-XIFFEERXSA-N	No	6.8	609.284	0
60267	Fomesafen sodium			C15H9ClF3N2NaO6S	CS(=O)(=O)N=C(C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])[O-].[Na+]	CRHGSCXKJPJNAB-UHFFFAOYSA-M	Yes	NA	459.972	0
92888	1469-48-3			C8H9NO2	C1C=CCC2C1C(=O)NC2=O	CIFFBTOJCKSRJY-OLQVQODUSA-N	No	0.2	151.063	0
145685	3251-69-2			C5H7ClN2O2	C1=C(NC=N1)CC(=O)O.Cl	MWHLCFYPFGFBQO-UHFFFAOYSA-N	Yes	NA	162.02	0
126931	Serotonin azidobenzamidine			C17H16N6O	C1=CC(=CC=C1C(=NCCC2=CNC3=C2C=C(C=C3)O)N)N=[N+]=[N-]	HLIZYGZLFWJZLX-UHFFFAOYSA-N	No	2.8	320.139	0
135791	86797-92-4			C16H25ClN2O2	CC1=C(C(=CC=C1)C)N(CCO)C(=O)C2CCCCN2.Cl	LIJSEUXIAKMUEZ-UHFFFAOYSA-N	Yes	NA	312.16	0
440549	His-leu		HMDB0028889	C12H20N4O3	CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)N	MMFKFJORZBJVNF-UHFFFAOYSA-N	No	-2.2	268.154	0
19119	Azo rubin S		HMDB0036795	C20H14N2O7S2	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O	TVWOWDDBXAFQDG-UHFFFAOYSA-N	No	3.3	458.024	0
94135	Trimethylphenylammonium iodide			C9H14IN	C[N+](C)(C)C1=CC=CC=C1.[I-]	KKLAORVGAKUOPZ-UHFFFAOYSA-M	Yes	NA	263.017	0
156874	Rhc-3659			C16H27NO4S	CC(CSC(=O)C(C)(C)C)C(=O)N(CC(=O)O)C1CCCC1	XRKXJJYSKUIIEN-UHFFFAOYSA-N	No	2.9	329.166	0
120639	Prulaurasin		HMDB0035022	C14H17NO6	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O	ZKSZEJFBGODIJW-MXNNCRBYSA-N	No	-0.7	295.106	0
50256	Ethanone, 1-(2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl)-, trans-			C18H26O	CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C	IMRYETFJNLKUHK-SJKOYZFVSA-N	No	5.1	258.198	0
124354	5,6-Dihydro-5-azathymidine			C9H15N3O5	CN1CN(C(=O)NC1=O)C2CC(C(O2)CO)O	RFYOMFHIKWGPEC-XVMARJQXSA-N	No	-1.3	245.101	0
56044	(m-Bromobenzyl)guanidine			C8H10BrN3	C1=CC(=CC(=C1)Br)CN=C(N)N	NQAHHMUBLBQHKO-UHFFFAOYSA-N	No	1.3	227.006	0
166611	2,4-Dinitrophenyl ferrocene			C16H13FeN2O4+	C1C=CC=C1.C1=C[C-](C=C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-].[Fe+2]	PXMZYOKVPLWGAR-UHFFFAOYSA-N	Yes	NA	353.022	1
167786	Ammonium adipate			C6H16N2O4	C(CCC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+]	ZRSKSQHEOZFGLJ-UHFFFAOYSA-N	Yes	NA	180.111	0
119420	UNII-VV181JY3L5			C28H48N2O8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	URJQSMIFSMHWSP-VVHBOOHCSA-N	No	1.6	572.313	0
169786	Bucumolol hydrochloride	D01492		C17H24ClNO4	CC1=C2C=CC(=O)OC2=C(C=C1)OCC(CNC(C)(C)C)O.Cl	OQVOZUWFVLLPRL-UHFFFAOYSA-N	Yes	NA	341.139	0
82326	10052-47-8			C7H18ClN	CC[N+](C)(CC)CC.[Cl-]	NIUZJTWSUGSWJI-UHFFFAOYSA-M	Yes	NA	151.113	0
122656	111908-94-2			C17H14FN3	C1CC2=NC(=C(N2C1)C3=CC=NC=C3)C4=CC=C(C=C4)F	GJFVAEMLAFFGDZ-UHFFFAOYSA-N	No	2.7	279.117	0
139584	oxido(trioxo)rhenium			O4Re-	[O-][Re](=O)(=O)=O	WPWXHJFQOFOBAC-UHFFFAOYSA-N	No	NA	250.935	-1
85739	Epsilon-dnp-lysine			C12H16N4O6	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCC(C(=O)O)N	OFKKPUNNTZKBSR-UHFFFAOYSA-N	No	-0.4	312.107	0
37941	Pentacaine hydrochloride			C22H35ClN2O3	CCCCCOC1=CC=CC(=C1)NC(=O)OC2CCCCC2[NH+]3CCCC3.[Cl-]	BSMUOLWVMZUZON-MUCZFFFMSA-N	Yes	NA	410.234	0
130610	Sulfosuccinimidyl 6-(biotinamido)hexanoate			C20H30N4O9S2	C1C(C(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)O	UQZHJQWIISKTJN-QUBZPPHQSA-N	No	-0.3	534.145	0
463694	Methylthalidomide			C14H12N2O4	CC1(CCC(=O)NC1=O)N2C(=O)C3=CC=CC=C3C2=O	DFCNZYVSWVECOW-UHFFFAOYSA-N	No	0.3	272.08	0
276293	Neriifolin			C30H46O8	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O	VPUNMTHWNSJUOG-VZCPFXLZSA-N	No	2.1	534.319	0
60232	HN1 Hydroxy imine			C6H14ClNO	CC[N+]1(CC1)CCO.[Cl-]	VACOUOQNVBSLBC-UHFFFAOYSA-M	Yes	NA	151.076	0
132238	U-80447			C16H12ClN5O2	CN1C2=C(C=CC=C2Cl)N3C=NC(=C3C1=O)C4=NOC(=N4)C5CC5	XOBLLFRVHOSIPK-UHFFFAOYSA-N	No	2.2	341.068	0
443162	(-)-alpha-Terpineol	C11393		C10H18O	CC1=CCC(CC1)C(C)(C)O	WUOACPNHFRMFPN-SECBINFHSA-N	No	1.8	154.136	0
128261	R-PEP 27			C54H75N13O9	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(=O)CC(C(CC(C)C)N)O)NC(=O)C(CC2C=NC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5C=NC=N5)NC(=O)C6CCCN6	UZQQQLZPTWPHOV-UEQVVWSXSA-N	No	1.4	1049.581	0
339454	UNII-F152KXF5MA			C20H25N5O6S	CN(C)CCCN1C2=C3C(=C(C=C2)[N+](=O)[O-])NC4=C(C3=N1)C=C(C=C4)OC.CS(=O)(=O)O	OKVKOKPUEQTYKI-UHFFFAOYSA-N	Yes	NA	463.153	0
12559	ERYTHROMYCIN STEARATE	D02184		C55H103NO15	CCCCCCCCCCCCCCCCCC(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	YAVZHCFFUATPRK-YZPBMOCRSA-N	Yes	NA	1017.733	0
134120	82909-96-4			C12H22N2	C1CC1CN2CCN(CC2)CC3CC3	GDUWWRNVGPFROY-UHFFFAOYSA-N	No	1.6	194.178	0
124791	4-Hydroxybenzoylglycylphenylalanine			C18H18N2O5	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CNC(=O)C2=CC=C(C=C2)O	QVYNBVYAPIHCJN-HNNXBMFYSA-N	No	1	342.122	0
48175	HALOBETASOL PROPIONATE		HMDB0014734	C25H31ClF2O5	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl	BDSYKGHYMJNPAB-YKQIDFLYSA-N	No	3.7	484.183	0
36094	Bronalin			C22H34N2O10S	C1=CC(=C(C=C1C(C[NH2+]CCCCCC[NH2+]CC(C2=CC(=C(C=C2)O)O)O)O)O)O.[O-]S(=O)(=O)[O-]	GTDCHGNGVGRHQY-UHFFFAOYSA-N	Yes	NA	518.193	0
122161	L 659989			C24H32O8S	CCCOC1=C(C=C(C=C1S(=O)(=O)C)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC	NZWPFJNQOZFEDT-UHFFFAOYSA-N	No	3.6	480.182	0
27776	NSC 118742			C8H17ClN6	C[NH2+]C1=NC(=NC(=N1)N(C)C)N(C)C.[Cl-]	GTXYDUGJWZBXOI-UHFFFAOYSA-N	Yes	NA	232.12	0
159950	1-Piperidinepropionohydroxamic acid, alpha-methyl-4-phenyl-, monohydrochloride			C15H23ClN2O2	CC(CN1CCC(CC1)C2=CC=CC=C2)C(=O)NO.Cl	CJNSUBVLSPBSQG-UHFFFAOYSA-N	Yes	NA	298.145	0
25054	Tripropylene glycol monomethyl ether			C10H22O4	CC(CO)OCC(C)OCC(C)OC	WAEVWDZKMBQDEJ-UHFFFAOYSA-N	No	0.4	206.152	0
338147	Geraniin			C41H28O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	JQQBXPCJFAKSPG-CFJALHDPSA-N	No	-0.6	952.082	0
194128	Glucose bba			C16H28B2O7	B1(OC(C2C(O1)C3C(O2)OB(O3)CCCC)COC(=O)C)CCCC	TXBZEVONGNOEQC-IBEHDNSVSA-N	No	NA	354.202	0
163872	Ciprofibrate-coa			C34H48Cl2N7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(C)(C)OC4=CC=C(C=C4)C5CC5(Cl)Cl)O	AAHIMGZVACZGCQ-NKXYKTLRSA-N	No	-2	1037.137	0
147233	1,2-Bdhed-Pt			C14H12Cl6N2O2Pt	C1=C(C=C(C(=C1Cl)C(C(C2=C(C=C(C=C2Cl)O)Cl)N)N)Cl)O.[Cl-].[Cl-].[Pt+2]	FFDYZMXXYCOQSH-UHFFFAOYSA-L	Yes	NA	646.865	0
102288	D-(+)-ALLOSE			C6H12O6	C(C(C(C(C(C=O)O)O)O)O)O	GZCGUPFRVQAUEE-BGPJRJDNSA-N	No	-2.9	180.063	0
129930	Bmy-21502			C15H19F3N4O	C1CC(=O)N(C1)CC2CCN(CC2)C3=NC(=NC=C3)C(F)(F)F	KEWFMWJJMGQBAN-UHFFFAOYSA-N	No	1.9	328.151	0
173648	Ihd-thn			C15H23NO3	CC(C)NC1CC2=C(C=CC(=C2CC1O)OC)OC	FSUXVGRIGKTUEN-CHWSQXEVSA-N	No	2	265.168	0
172924	Antibiotic SF 1933			C7H14N2O6	C(C(C(C(C(C=O)NC(=O)N)O)O)O)O	VITVUDZBVHPRHH-SLPGGIOYSA-N	No	-4	222.085	0
448545	BMS-214662			C25H23N5O2S2	C1C(N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5	OLCWFLWEHWLBTO-HSZRJFAPSA-N	No	3.9	489.129	0
161555	Thevetin B			C42H66O18	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	GZVMBXDQUQRICT-JRNROVQFSA-N	No	-1.6	858.425	0
107415	3568-49-8			C12H20O10	C1C2(C(C(C(O2)CO)O)O)OCC3(O1)C(C(C(O3)CO)O)O	DKOQIDXJOZQKIG-NCEFIRPQSA-N	No	-3.7	324.106	0
432951	GNAPHALIN			C20H24O6	CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCCC25CO5)CO	KRDZPLIXVXKNST-UHFFFAOYSA-N	No	1.4	360.157	0
20489	Isowogonin			C16H12O5	COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)O	CGTZOVPQCMHAIE-UHFFFAOYSA-N	No	3	284.068	0
158371	157230-10-9			C47H51NO16	CC1=C2C(C(=O)C3(C(C(C(C2(C)C)(CC1OC(=O)C(C(C4=CC=C(C=C4)O)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)C7(COC7C(C3O)O)OC(=O)C)C)OC(=O)C	NEGGNAWLXHJUEM-FJMWQILYSA-N	No	1.2	885.321	0
122031	C20H18ClN5O2			C20H18ClN5O2	CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N=C(NC#N)NC3=CC=C(C=C3)Cl)O)C	VLICJSLDCJXZBG-ZWKOTPCHSA-N	No	3.4	395.115	0
17560	Alphazurine		HMDB0036785	C37H37N2O9S3+	CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O	CTRXDTYTAAKVSM-UHFFFAOYSA-O	No	4.8	749.166	1
174983	BRN 2274600			C16H18O2	CC(C)CC1=CC=CC2=C1C=CC=C2CC(=O)O	MJPDFVFWDUWGPQ-UHFFFAOYSA-N	No	4.2	242.131	0
72492	oleandomycin phosphate	D02186		C35H64NO16P	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C.OP(=O)(O)O	RLPCJGKQKFMBEI-UOBLTHIJSA-N	Yes	NA	785.396	0
128345	2-n-Propyl-3-dimethylamino-5,6-methylenedioxyindene			C15H19NO2	CCCC1=C(C2=CC3=C(C=C2C1)OCO3)N(C)C	RPIHQEMUCDCKPK-UHFFFAOYSA-N	No	3.3	245.142	0
170113	Iditol, 1,4:3,6-dianhydro-, dinitrate			C6H8N2O8	C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]	MOYKHGMNXAOIAT-ZXXMMSQZSA-N	No	1.3	236.028	0
73127	1,9-Heptadecadiene-4,6-diyn-3-ol, (3R,9Z)-			C17H24O	CCCCCCCC=CCC#CC#CC(C=C)O	UGJAEDFOKNAMQD-QGZVFWFLSA-N	No	5.5	244.183	0
28647	Didesethylflurazepam			C17H15ClFN3O	C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCN	MVAUDJDXZPBWOW-UHFFFAOYSA-N	No	1.3	331.089	0
123864	Sdz 204-090			C49H66N10O11S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	LHCIROHUTQLZCZ-UHFFFAOYSA-N	No	0.6	1034.435	0
11111	Proflavine hemisulfate			C13H13N3O4S	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.OS(=O)(=O)O	WSFHCKWLECYVBS-UHFFFAOYSA-N	Yes	NA	307.063	0
133148	Bay 02752			C31H44N4O2	CC1CC2=CC=CC=C2N1C(=O)NCCCCCCCCCCCNC(=O)N3C(CC4=CC=CC=C43)C	GOJXYVFOLUSEAA-UHFFFAOYSA-N	No	7.1	504.346	0
443159	(+)-Menthone	C11390	HMDB0035783	C10H18O	CC1CCC(C(=O)C1)C(C)C	NFLGAXVYCFJBMK-DTWKUNHWSA-N	No	2.7	154.136	0
134725	16281-39-3			C11H9ClO5	CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl	OSFWJKYWJMZKSM-UHFFFAOYSA-N	No	3.4	256.014	0
10480	Hartshorn salt			CH8N2O3	C(=O)(O)O.N.N	PRKQVKDSMLBJBJ-UHFFFAOYSA-N	Yes	NA	96.053	0
59911	Ici 200880			C30H34ClF3N4O7S	CC(C)C(C(=O)NC(=O)C1CCCN1C(C(C)C)C(=O)C(F)(F)F)NC(=O)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl	SMCMGLCPSSSOQE-NTZARQNWSA-N	No	5.5	686.179	0
64747	Fenoprofen calcium dihydrate	D00968		C30H30CaO8	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].O.O.[Ca+2]	LZPBLUATTGKZBH-UHFFFAOYSA-L	Yes	NA	558.157	0
399179	Cimicifugoside			C37H54O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	XUJMHSCMPCZWOV-XVGSJRLISA-N	No	2.6	674.367	0
3645	Corphos			C21H31O8P	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)(O)O)O)C)O	BGSOJVFOEQLVMH-UHFFFAOYSA-N	No	0	442.176	0
442726	Fulvine	C10304		C16H23NO5	CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C	PSUFRPOAICRSTC-ZLGRWFNRSA-N	No	0.2	309.158	0
443103	Estriol 3-glucuronide	C11288		C24H32O9	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	UZKIAJMSMKLBQE-JRSYHJKYSA-N	No	0.9	464.205	0
150906	Lanthanum(III) oxide			La2O3	[O-2].[O-2].[O-2].[La+3].[La+3]	MRELNEQAGSRDBK-UHFFFAOYSA-N	Yes	NA	325.797	0
71749	Almagatum [INN-Latin]	D02821		CH11AlMg3O12	C(=O)([O-])[O-].O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg+2].[Mg+2].[Mg+2].[Al+3]	MTEOMEWVDVPTNN-UHFFFAOYSA-E	Yes	NA	313.962	0
159884	Diamminediaqua platinum(II)			H10N2O2Pt+2	N.N.O.O.[Pt+2]	XXESGWORFDGSQY-UHFFFAOYSA-N	Yes	NA	265.039	2
441737	Hypaconitine	C08688		C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-VHQVDBNASA-N	No	0.9	615.304	0
98484	05/09/5426			C8H6O4	C1=CC2C3C(C1O2)C(=O)OC3=O	QQYNRBAAQFZCLF-UHFFFAOYSA-N	No	-0.5	166.027	0
162139	ML 1035			C18H19ClN4O6	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)COC3=CC=C(C=C3)Cl)O	YMCNTAHTWKEECY-UHFFFAOYSA-N	No	1.1	422.099	0
163338	Schizandrer A			C30H32O9	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3	UFCGDBKFOKKVAC-HYSLPFRTSA-N	No	5	536.205	0
94169	Isomaltitol			C12H24O11	C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O	SERLAGPUMNYUCK-YJOKQAJESA-N	No	-5.2	344.132	0
134896	tinoridine hydrochloride	D01484		C17H21ClN2O2S	CCOC(=O)C1=C(SC2=C1CCN(C2)CC3=CC=CC=C3)N.Cl	LMAQHEGFQZGATE-UHFFFAOYSA-N	Yes	NA	352.101	0
73899	3-Methyl-3-propylpyrrolidine-2,5-dione			C8H13NO2	CCCC1(CC(=O)NC1=O)C	VXXGMHKGORIRTK-UHFFFAOYSA-N	No	0.9	155.095	0
51166	OCTENIDINE HYDROCHLORIDE	D05222		C36H64Cl2N4	CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2.Cl.Cl	SMGTYJPMKXNQFY-UHFFFAOYSA-N	Yes	NA	622.451	0
132962	3-Hhceo			C27H37F7O2	CC(CCCC(C(F)(F)F)(C(F)(F)F)F)C1CC(=O)C2=C3CCC4CC(CCC4(C3CCC12C)C)O	CBABDIQZPIMJTP-HSZKHUOXSA-N	No	7.8	526.268	0
129916	2-Fluoro-3-hydroxytyrosine			C9H10FNO4	C1=CC(=C(C(=C1CC(C(=O)O)N)F)O)O	AIDLBEYXQMVQQH-YFKPBYRVSA-N	No	-2	215.059	0
5065	Riboflavine tetrabutyrate		HMDB0034433	C33H44N4O10	CCCC(=O)OCC(C(C(CN1C2=C(C=C(C(=C2)C)C)N=C3C1=NC(=O)NC3=O)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC	MJNIWUJSIGSWKK-UHFFFAOYSA-N	No	4.1	656.306	0
148644	1-Propanol, hexafluoro-			C3H2F6O	C(C(C(O)(F)F)(F)F)(F)F	YEDDVXZFXSHDIB-UHFFFAOYSA-N	No	1.8	168.001	0
222154	Proscillaridin A			C30H42O8	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	MYEJFUXQJGHEQK-OWBILYANSA-N	No	1.9	530.288	0
159737	Strontium orthophosphate			O8P2Sr3	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Sr+2].[Sr+2].[Sr+2]	JOPDZQBPOWAEHC-UHFFFAOYSA-H	Yes	NA	453.624	0
33799	27376-74-5			C20H36O5	CCCCCC(CCC1C(CC(C1CC=CCCCC(=O)O)O)O)O	LLQBSJQTCKVWTD-UHFFFAOYSA-N	No	3.2	356.256	0
1428	13,14-dihydro-15(R)-Prostaglandin E1			C20H36O5	CCCCCC(CCC1C(CC(=O)C1CCCCCCC(=O)O)O)O	DPOINJQWXDTOSF-UHFFFAOYSA-N	No	3.6	356.256	0
48847	3-Acetamidobenzoic acid			C9H9NO3	CC(=O)NC1=CC=CC(=C1)C(=O)O	RGDPZMQZWZMONQ-UHFFFAOYSA-N	No	1.3	179.058	0
159304	D 17872			C9H13Cl3N2Pt	C1=CC(=CC=C1CC(CN)N)Cl.[Cl-].[Cl-].[Pt+2]	OCBCTCLLAAJBGR-UHFFFAOYSA-L	Yes	NA	448.979	0
165396	Hordenine hydrochloride			C10H16ClNO	CN(C)CCC1=CC=C(C=C1)O.Cl	KIZRJFIRFPIRFS-UHFFFAOYSA-N	Yes	NA	201.092	0
25959	UNII-FLX0VIC39Y			C6FeN6-4	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2]	UETZVSHORCDDTH-UHFFFAOYSA-N	Yes	NA	211.953	-4
31799	Bevonium methyl sulfate	D01532		C23H31NO7S	C[N+]1(CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-]	AXKJGGRSAVLXTE-UHFFFAOYSA-M	Yes	NA	465.182	0
130706	SMPT			C18H16N2O4S2	CC(C1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O)SSC3=CC=CC=N3	GKSPIZSKQWTXQG-UHFFFAOYSA-N	No	2.6	388.055	0
3382	Fluzon			C26H32F2O7	CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C	WJOHZNCJWYWUJD-UHFFFAOYSA-N	No	3.2	494.212	0
81017	1,3,6,8-Pyrenetetrasulfonic acid			C16H10O12S4	C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)S(=O)(=O)O)S(=O)(=O)O	CZLSHVQVNDDHDQ-UHFFFAOYSA-N	No	0	521.906	0
124353	1-(N-Methyl-N-nitrosamino)methyl benzoate			C9H10N2O3	CN(COC(=O)C1=CC=CC=C1)N=O	VJPXKFWFHIYVKL-UHFFFAOYSA-N	No	1.8	194.069	0
440711	20a-hydroxy cholesterol		HMDB0006283	C27H46O2	CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	MCKLJFJEQRYRQT-MGNSQDQZSA-N	No	6.9	402.35	0
51711	PRAMIRACETAM SULFATE	D05593		C14H29N3O6S	CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C.OS(=O)(=O)O	ACSROKXFXFNERX-UHFFFAOYSA-N	Yes	NA	367.178	0
145386	Phytol			C20H40O	CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C	BOTWFXYSPFMFNR-UHFFFAOYSA-N	No	8.2	296.308	0
441837	Schottenol	C08839		C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	YSKVBPGQYRAUQO-UZSYLJJSSA-N	No	9.1	414.386	0
87725	N(1)-Acetylsulfamethoxazole			C12H13N3O4S	CC1=CC(=NO1)N(C(=O)C)S(=O)(=O)C2=CC=C(C=C2)N	WOTJLXVSBKKTTH-UHFFFAOYSA-N	No	0.9	295.063	0
178067	F 1394			C33H61N3O6	CCCCCCCCCN(CC(C)(C)C)C(=O)NC1CCCCC1OC(=O)CCNC(=O)C2C(COC(O2)(C)C)(C)C	NWLFOBZKYXKBOF-NSVAZKTRSA-N	No	7.2	595.456	0
13320	Tocodilydrin			C19H26ClNO2	CC(CCC1=CC=CC=C1)[NH2+]C(C)C(C2=CC=C(C=C2)O)O.[Cl-]	CLJHABUMMDMAFA-UHFFFAOYSA-N	Yes	NA	335.165	0
119234	14078-41-2			C22H30O4	CC(C)(C)C1=C(C(=CC(=C1)OC)C2=CC(=CC(=C2O)C(C)(C)C)OC)O	CBYWHFTZNVZQHV-UHFFFAOYSA-N	No	6.1	358.214	0
392170	Taraxerone			C30H48O	CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C	DBCAVZSSFGIHQZ-KGSLAXPJSA-N	No	9	424.371	0
198526	Medroxalol hydrochloride	D04889		C20H25ClN2O5	CC(CCC1=CC2=C(C=C1)OCO2)NCC(C3=CC(=C(C=C3)O)C(=O)N)O.Cl	YYWISFWLJSVFOF-UHFFFAOYSA-N	Yes	NA	408.145	0
155031	2,3-DddPGF1alpha			C18H30O6	CCCCCC(=O)CCC1C(CC(C1CC(=O)CCC(=O)O)O)O	FZTXIQMBHHBLDO-LUKYLMHMSA-N	No	0.6	342.204	0
167864	Ferrioxamine E			C27H45FeN6O9	C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)[O-])[O-])[O-].[Fe+3]	MZFKJKOHYACYNT-UHFFFAOYSA-N	Yes	NA	653.26	0
122037	Adrenaline sulfate			C9H15NO7S	CNCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O	NDOXJVMFOWUYBP-FVGYRXGTSA-N	Yes	NA	281.057	0
272417	Acovenoside A			C30H46O9	CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)O)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)O	DKYDBQQIQAPGMH-FIZVBJIDSA-N	No	1.1	550.314	0
188406	132139-25-4			C18H24N2S2	C1=CC=C(C=C1)CC(CSSCC(CC2=CC=CC=C2)N)N	HMGPKVXXJNKEBR-ROUUACIJSA-N	No	3.1	332.138	0
173685	Gabaculin			C7H9NO2	C1C(C=CC=C1C(=O)O)N	KFNRJXCQEJIBER-ZCFIWIBFSA-N	No	-2.2	139.063	0
119333	Euxyl K 400			C14H16Br2N2O2	C1=CC=C(C=C1)OCCO.C(CC(CBr)(C#N)Br)C#N	DHLSOGBIZXWCMS-UHFFFAOYSA-N	Yes	NA	403.956	0
25048	Sanochrysine			AuNa3O6S4	[O-]S(=O)(=O)[S-].[O-]S(=O)(=O)[S-].[Na+].[Na+].[Na+].[Au+]	FJCMCHNDCIYVST-UHFFFAOYSA-J	Yes	NA	489.794	0
148091	GL-331			C27H24N2O9	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)NC6=CC=C(C=C6)[N+](=O)[O-]	DLROLUIVVKTFPW-LVEBQJTPSA-N	No	3.9	520.148	0
126336	Leu-LHRH-EA			C61H87N17O13	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)NCC)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CN5C=CN=C5)NC(=O)C6CCC(=O)N6	RFORFFLXZVTUIF-RMWUKGQRSA-N	No	-0.3	1265.667	0
88899	2,6-Dimethylaniline hydrochloride			C8H12ClN	CC1=C(C(=CC=C1)C)N.Cl	QNWMFJDRMZWZNN-UHFFFAOYSA-N	Yes	NA	157.066	0
231410	Tomatidine			C27H45NO2	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1	XYNPYHXGMWJBLV-PUHUBZITSA-N	No	6.2	415.345	0
197771	Catharanthine			C21H24N2O2	CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	CMKFQVZJOWHHDV-DYHNYNMBSA-N	No	2.8	336.184	0
208917	Elopiprazole			C23H22FN3O	C1CN(CCN1CC2=CC=C(N2)C3=CC=C(C=C3)F)C4=CC=CC5=C4OC=C5	PGNHBJGIQAEIHD-UHFFFAOYSA-N	No	4.3	375.175	0
84026	Levodopa 4-hydroxybutyl ester			C13H19NO4	CCCCOC1=C(C=CC(=C1)CC(C(=O)O)N)O	XPKFGLSHFSMLRL-JTQLQIEISA-N	No	-1.2	253.131	0
167577	delta(9-11)-Tetrahydrocannabinol			C21H30O2	CCCCCC1=CC2=C(C3CC(=C)CCC3C(O2)(C)C)C(=C1)O	AOYYFUGUUIRBML-IAGOWNOFSA-N	No	7	314.225	0
8983	147-61-5		HMDB0000544	C6H8N2O3	CC1=C(C(=O)NC(=O)N1)CO	XBAVGYMDOXCWQU-UHFFFAOYSA-N	No	-0.9	156.053	0
444030	Darifenacin hydrobromide	D01699		C28H31BrN2O2	C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5.Br	UQAVIASOPREUIT-VQIWEWKSSA-N	Yes	NA	506.157	0
124668	UNII-WZ0S8GB09V			C16H18N2O4S	CC(C1C2CC(=C(N2C1=O)C(=O)[O-])SCC3=CC=CC=[N+]3C)O	LTUFQPDTYZGGDG-IRUJWGPZSA-N	No	1.5	334.099	0
203875	Betahistine hydrochloride			C8H13ClN2	CNCCC1=CC=CC=N1.Cl	PIIWYFURBFSHKM-UHFFFAOYSA-N	Yes	NA	172.077	0
160693	Formamidine acetate			C3H8N2O2	CC(=O)O.C(=N)N	XPOLVIIHTDKJRY-UHFFFAOYSA-N	Yes	NA	104.059	0
443870	moperone hydrochloride	D01105		C22H27ClFNO2	CC1=CC=C(C=C1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)O.Cl	RJTOSFZZYBCYTM-UHFFFAOYSA-N	Yes	NA	391.171	0
131553	132771-69-8			C20H23NO9	COC1=CC(=CC(=C1OC)OC)C(=O)NOC(=O)C2=CC(=C(C(=C2)OC)OC)OC	ZLGQHPLOIPARBS-UHFFFAOYSA-N	No	2.8	421.137	0
10063	Bufogenin	"D01378;C17058"		C24H32O4	CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O	ATLJNLYIJOCWJE-NEKURZDCSA-N	No	3.7	384.23	0
446142	Dicyanoaurate			C2AuN2-	[C-]#N.[C-]#N.[Au+]	QGIPNVHDSSGMAA-UHFFFAOYSA-N	Yes	NA	248.973	-1
222515	Brazilin			C16H14O5	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O	UWHUTZOCTZJUKC-UHFFFAOYSA-N	No	1.5	286.084	0
71747	Murocainide			C19H27N3O5	CNC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC	ZXISMUFCWBYFTO-UHFFFAOYSA-N	No	2.1	377.195	0
128988	Methylmalonyl-methylalanyl-arginyl-p-nitroaniline			C20H29N7O7	CC(C)(C(=O)NC(=O)C(CCCN=C(N)N)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CC(=O)OC	NMGBETQIESMGSY-AWEZNQCLSA-N	No	0	479.213	0
133836	H 77			C52H74N12O9	CC(C)CC(CNC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)N	ABDWINSTWUZFIV-RLWIUDPYSA-N	No	1.7	1010.57	0
92159	Phenmetrazine hydrochloride	D05454		C11H16ClNO	CC1C(OCCN1)C2=CC=CC=C2.Cl	VJNXVAVKCZJOFQ-UHFFFAOYSA-N	Yes	NA	213.092	0
127552	CP-17,193			C19H15ClN2O2S	C1C=CC(C(=C1)C2=CC=C(C=C2)Cl)CSN3C(=O)C4=COC=CC4=N3	PRLDSDBFYONWHP-UHFFFAOYSA-N	No	3.8	370.054	0
409823	NSC23925			C22H24N2O2	COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(C4CCCCN4)O	PKDJQOGOVQLPPG-UHFFFAOYSA-N	No	3.5	348.184	0
61541	Potassium dioxide			KO2+	O=O.[K+]	CLSKHAYBTFRDOV-UHFFFAOYSA-N	Yes	NA	70.954	1
84344	UNII-NYB575ATN3			C10H20ClNO2	CCN(CC)CCOC(=O)C(=C)C.Cl	QZCJFBBBULPQLS-UHFFFAOYSA-N	Yes	NA	221.118	0
8430	N,N-Bis(2-hydroxyethyl)dodecanamide		HMDB0032358	C16H33NO3	CCCCCCCCCCCC(=O)N(CCO)CCO	AOMUHOFOVNGZAN-UHFFFAOYSA-N	No	3.5	287.246	0
2665	Desmethylemetine			C28H38N2O4	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC	DTGZHCFJNDAHEN-UHFFFAOYSA-N	No	4.4	466.283	0
128487	RS-93522			C27H30N2O9	CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)OCC(CO)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	QLNAYPDWIWUVHP-UHFFFAOYSA-N	No	3.1	526.195	0
91514	n-benzoyl-d-alanine			C10H11NO3	CC(C(=O)O)NC(=O)C1=CC=CC=C1	UAQVHNZEONHPQG-SSDOTTSWSA-N	No	1.2	193.074	0
161878	Cga 10279			C10H12ClN2O3PS2	CCOP(=S)(C)SCN1C2=NC=C(C=C2OC1=O)Cl	GZTHTAQMKDCSHD-UHFFFAOYSA-N	No	3	337.972	0
127920	2-(2',3',5'-Triiodobenzoyl)ethyl methacrylate			C13H11I3O4	CC(=C)C(=O)OCCOC(=O)C1=CC(=CC(=C1I)I)I	NULXFDVOMMITJV-UHFFFAOYSA-N	No	4.6	611.779	0
132125	KF 14363			C18H16ClN3O3S3	C1CSC(=N1)NCC(=O)N2CC(=O)C(=C3SC=CS3)C(=O)C4=CC=CC=C42.Cl	YLDIZDLDSNTDEV-UHFFFAOYSA-N	Yes	NA	453.004	0
122344	UD CG 212 Cl			C18H17ClN4O2	CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)O.Cl	KEPPWDGMQPJACF-UHFFFAOYSA-N	Yes	NA	356.104	0
27844	piroheptine hydrochloride	D01231		C22H26ClN	CCN1CCC(=C2C3=CC=CC=C3CCC4=CC=CC=C42)C1C.Cl	PLJNHZOEOXGWIR-UHFFFAOYSA-N	Yes	NA	339.175	0
131654	SC-51316			C24H29N7O	CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CCCC	STODEQQYGGTXOS-UHFFFAOYSA-N	No	4.5	431.243	0
163461	3-Hddq			C20H26N2O3	CCC1(CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O)O	QJYVSAYVZYKUJL-XVVDYKMHSA-N	No	2.1	342.194	0
160743	N(4)-Acetylsulfisoxazole			C13H15N3O4S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C	UTVCPAPWORAKEV-UHFFFAOYSA-N	No	0.9	309.078	0
94179	615-47-4			C6H11Cl2N3	C1=CC(=C(C=C1N)N)N.Cl.Cl	RKMFFOLUBJFMBQ-UHFFFAOYSA-N	Yes	NA	195.033	0
60833	135637-46-6	D08863		C18H24N2O3	COC1=C(C=C(C=C1)C2CNC(=O)NC2)OC3CC4CCC3C4	LITNEAPWQHVPOK-TZDAIYRESA-N	No	2.6	316.179	0
127868	(m-Nitrobenzoyl)alanine			C10H10N2O5	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CC(C(=O)O)N	KBJZPNMDKSNLIZ-UHFFFAOYSA-N	No	-2.2	238.059	0
156147	6',7'-dihydroxybergamottin			C21H24O6	CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC(C(C)(C)O)O	IXZUPBUEKFXTSD-UHFFFAOYSA-N	No	3.4	372.157	0
442396	Farrerol	C09734		C17H16O5	CC1=C(C2=C(C(=C1O)C)OC(CC2=O)C3=CC=C(C=C3)O)O	DYHOLQACRGJEHX-ZDUSSCGKSA-N	No	3.1	300.1	0
126130	(4r,4as)-4-[2-(dipropan-2-ylamino)ethyl]-1-methyl-4-phenyl-4,4a,5,6,7,8-hexahydro-3h-pyrido[1,2-c]pyrimidin-3-one			C23H35N3O	CC1=NC(=O)C(C2N1CCCC2)(CCN(C(C)C)C(C)C)C3=CC=CC=C3	QAHRRCMLXFLZTF-JTHBVZDNSA-N	No	3.7	369.278	0
157489	Diclofensine hydrochloride			C17H18Cl3NO	CN1CC(C2=C(C1)C=C(C=C2)OC)C3=CC(=C(C=C3)Cl)Cl.Cl	PEHOXCSPLOXNOK-UHFFFAOYSA-N	Yes	NA	357.045	0
3243	Thiodrol			C19H30OS	CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C	OBMLHUPNRURLOK-UHFFFAOYSA-N	No	5	306.202	0
261506	1852-50-2			C24H32O9	CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	FQYGGFDZJFIDPU-UHFFFAOYSA-N	No	1.1	464.205	0
127753	N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride			C11H13ClN2O3S	COC1=C(C=C2C(=C1)C=C(S2)C(=NO)N)OC.Cl	DVWBMWJOYIFITF-UHFFFAOYSA-N	Yes	NA	288.034	0
441285	LYSERGIC ACID	C07541		C16H16N2O2	CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O	ZAGRKAFMISFKIO-LNUXAPHWSA-N	No	0	268.121	0
163067	Schisantherin D			C29H28O9	CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1(C)O)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3	PGEJVRVFUGSAJF-SSEZWIOCSA-N	No	4.9	520.173	0
358642	Clindamycin phosphate			C18H34ClN2O8PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	UFUVLHLTWXBHGZ-TVRZWJSOSA-N	No	-1.2	504.146	0
54384	LEVOCABASTINE HYDROCHLORIDE	D01717		C26H30ClFN2O2	CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F.Cl	OICFWWJHIMKBCD-SFUPJVRMSA-N	Yes	NA	456.198	0
101796	Oxythiamine chloride hydrochloride			C12H17Cl2N3O2S	CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.Cl.[Cl-]	HGYQKVVWNZFPJS-UHFFFAOYSA-N	Yes	NA	337.042	0
100632	WR-151327			C7H19N2O3PS	CNCCCNCCCSP(=O)(O)O	RJCFTKZFLQWQQX-UHFFFAOYSA-N	No	-3.6	242.085	0
162729	Oxoprenolol glucuronide			C21H31NO9	CC(C)NCC(COC1=CC=CC=C1OCC=C)OC2C(C(C(C(O2)C(=O)O)O)O)O	CJVSRVDYHNLUAN-DNPGXZAYSA-N	No	-1.4	441.2	0
21846	BENZETIMIDE HYDROCHLORIDE	D03087		C23H27ClN2O2	C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4.Cl	XSOOSXRNMDUWEM-UHFFFAOYSA-N	Yes	NA	398.176	0
171375	Alaphosphin			C5H13N2O4P	CC(C(=O)NC(C)P(=O)(O)O)N	BHAYDBSYOBONRV-UHFFFAOYSA-N	No	-4.5	196.061	0
130431	SK&F R-105058			C25H32Cl2N4O6	CCNC(=O)OC1=CC=C(C=C1)C2CNCCC3=C(C(=C(C=C23)OC(=O)NCC)OC(=O)NCC)Cl.Cl	BLTFQRCLCVVMNZ-FSRHSHDFSA-N	Yes	NA	554.17	0
123633	lactide-caprolactone copolymer			C12H18O6	CC1C(=O)OC(C(=O)O1)C.C1CCC(=O)OCC1	ZAJGKKXBKLVSKW-UHFFFAOYSA-N	Yes	NA	258.11	0
130939	Hydroxyglimepiride			C24H34N4O6S	CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)CO)C	YUNQMQLWOOVHKI-UHFFFAOYSA-N	No	2.6	506.22	0
101774	6-alpha-Hydroxypregnanolone	C14608		C21H34O3	CC(=O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	HHUZGDMRRLQZIQ-PXWUZWBYSA-N	No	3.5	334.251	0
3587	71799-95-6			C20H32O4	CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O	DWNBPRRXEVJMPO-UHFFFAOYSA-N	No	4.3	336.23	0
115322	CHEMBL2397481			C41H66N14O9	C1CC(N(C1)C(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N	ZYHOMIXJFJTRKC-XIJWKTHWSA-N	No	-4.4	898.514	0
128644	H-Lys-asn-pro-tyr-ile-leu-OH			C36H58N8O9	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CC(=O)N)NC(=O)C(CCCCN)N	VKJAQCBNNAUEKB-YYNHRMGXSA-N	No	-1.8	746.433	0
24772	2-ethenylpyridin-1-ium-1-olate			C7H7NO	C=CC1=CC=CC=[N+]1[O-]	XWRBMHSLXKNRJX-UHFFFAOYSA-N	No	0.7	121.053	0
147109	26-Hydroxycholesterol disulfate			C27H46O8S2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C)COS(=O)(=O)O	CKKZPKHJVOCGKH-CYWZQEKTSA-N	No	6.4	562.263	0
146154	AC1L3SN5			C18H20FN3O5	CC1COC2=C3[N+]1(C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O)[O-]	PJOQXZCMWWHFDP-UHFFFAOYSA-N	No	-1.2	377.139	0
91620	Antioxidant 245			C34H50O8	CC1=C(C(=CC(=C1)CCC(=O)OCCOCCOCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C)C(C)(C)C)O	QSRJVOOOWGXUDY-UHFFFAOYSA-N	No	6.9	586.351	0
443119	Chymostatin	C11308		C31H41N7O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O	MRXDGVXSWIXTQL-HYHFHBMOSA-N	No	1.8	607.312	0
219402	Glucoxy			C6H8O6	C(=O)C(C1C(C(C(=O)O1)O)O)O	UYUXSRADSPPKRZ-UHFFFAOYSA-N	No	-1.8	176.032	0
163205	3-Aminophenol sulfate (2:1)			C12H16N2O6S	C1=CC(=CC(=C1)O)N.C1=CC(=CC(=C1)O)N.OS(=O)(=O)O	TVBNHNUPRXSKHS-UHFFFAOYSA-N	Yes	NA	316.073	0
18777	UNII-75E2A9V57I			C32H23N5O6S2	C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)O)C=CC=C3S(=O)(=O)O	DJRZPZBRKRAGBD-UHFFFAOYSA-N	No	7	637.109	0
130214	GR 79236			C15H21N5O5	C1CC(C(C1)O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	GYWXTRVEUURNEW-FPHQEEKISA-N	No	-0.1	351.154	0
156955	Carminomycin II			C33H41NO13	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(=O)C)O)N)OC(CC(C)O)OC(C)CO	DNHXZQIEIKSDIK-UHFFFAOYSA-N	No	1.9	659.258	0
55324	Renilan			C28H25N6NaO10S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)[O-])C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-].[Na+]	JLUNZNNMKVKUOH-TZVBBFNXSA-M	Yes	NA	692.097	0
162845	IP-66			C20H27N3O2	CCOC(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CN=CC=C3	FFKRVMYEUOOFBT-UHFFFAOYSA-N	No	2.5	341.21	0
5677	AO 128			C10H21NO7	C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO	FZNCGRZWXLXZSZ-UHFFFAOYSA-N	No	-4.1	267.132	0
148841	Sdz-208-911			C21H29N3O	CC1=C2CC3C(CC(CN3C)NC(=O)C(C)(C)C)C4=C2C(=CC=C4)N1	ZNMWUMGOSWLWOH-FDQGKXFDSA-N	No	3.6	339.231	0
131619	133364-63-3			C25H29FN4O7	C1CCN2C(=NC(=O)N(C2=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C1.C(=CC(=O)O)C(=O)O	GVSYIVYQDRVBAL-UHFFFAOYSA-N	Yes	NA	516.202	0
197705	Donitriptan hydrochloride			C23H26ClN5O2	C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN.Cl	ZXENQGQAPOYDOJ-UHFFFAOYSA-N	Yes	NA	439.178	0
194937	Mocpcp			C34H59BrN2O4	CCCCCCCCCCCCCCCCCCNC(=O)OCC(=C)COC(=O)CCCCC[N+]1=CC=CC=C1.[Br-]	ZRSZNRLUFILOEO-UHFFFAOYSA-N	Yes	NA	638.366	0
130505	125721-82-6			C14H14OS	CC1=CC(=CC(=C1O)C)C=CC2=CC=CS2	CUTHZVKEIWXBMP-UHFFFAOYSA-N	No	4.3	230.077	0
130537	125769-41-7			C14H19NO3	CCN(CC)C1=CC(=C(C=C1)C=C(C)C(=O)O)O	JAEWDFYDSACHDN-UHFFFAOYSA-N	No	2.7	249.136	0
123753	81005-34-7			C36H62N5O11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]	RIWWBDCNFJKLCV-UHFFFAOYSA-N	No	7.9	771.418	0
169680	Secalonic acid A			C32H30O14	CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O	NFZJAYYORNVZNI-ZKHWAINJSA-N	No	3.1	638.164	0
161066	UNII-W06RD676VK			C6Fe2N6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3].[Fe+3]	BQZFDPZOAJMUIU-UHFFFAOYSA-N	Yes	NA	267.888	0
217067	CV 705			C19H24ClNO4	COC1=CC(=CC(=C1OC)OC)CC2C3=C(CCN2)C=C(C=C3)O.Cl	HTLHJNVXKYJRTH-UHFFFAOYSA-N	Yes	NA	365.139	0
164090	Org-31710			C30H39NO2	CC1CC2C3CCC4(C3(CC(C2=C5C1=CC(=O)CC5)C6=CC=C(C=C6)N(C)C)C)CCCO4	HFDGABTZPISMDD-IEVXGSBISA-N	No	4.5	445.298	0
172287	Almoxatone			C18H19ClN2O3	CNCC1CN(C(=O)O1)C2=CC=C(C=C2)OCC3=CC(=CC=C3)Cl	KYXSTSXVEXKFJI-QGZVFWFLSA-N	No	3.2	346.108	0
21718	ALVERINE CITRATE	D02877		C26H35NO7	CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	RYHCACJBKCOBTJ-UHFFFAOYSA-N	Yes	NA	473.241	0
134564	3,7,11,15-Tetramethylhexadec-2-enoic acid			C20H38O2	CC(C)CCCC(C)CCCC(C)CCCC(=CC(=O)O)C	WDWBNNBRPVEEOD-UHFFFAOYSA-N	No	8.4	310.287	0
122796	PD-117596			C17H17F2N3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCC(C4)N)F)C(=O)O	UHBXZNXCIZHGFF-UHFFFAOYSA-N	No	-1	349.124	0
92750	11-Hydroxyprogesterone			C21H30O3	CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C	BFZHCUBIASXHPK-AYHYENMDSA-N	No	2.4	330.219	0
128093	3-Carboxylic acid-picumast			C25H27ClN2O5	CC1=C(C(=O)OC2=C1C=CC(=C2)OCCCN3CCN(CC3)CC4=CC=C(C=C4)Cl)C(=O)O	XYJFEDCQMSDMKX-UHFFFAOYSA-N	No	2.1	470.161	0
160417	5-Valyl angiotensin II			C49H69N13O12	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CC(C(=O)O)N	UWBHCQZBKMQGKQ-CGHBYZBKSA-N	No	-2	1031.519	0
282783	Xanthatin			C15H18O3	CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2	RBRPTFMVULVGIC-UHFFFAOYSA-N	No	2.1	246.126	0
72150	Tidiacic			C5H7NO4S	C1C(NC(S1)C(=O)O)C(=O)O	DAXBISKSIDBYEU-UHFFFAOYSA-N	No	-2.7	177.01	0
449532	GW0072			C37H46N2O4S	CCCCCCCC1N(C(=O)C(S1)CC(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)CCCCC4=CC=C(C=C4)C(=O)O	GHJJBEKMPCOSRH-LRHLLKFHSA-N	No	8.4	614.318	0
122113	Rentiapril racemate			C13H15NO4S2	C1C(N(C(S1)C2=CC=CC=C2O)C(=O)CCS)C(=O)O	BSHDUMDXSRLRBI-UHFFFAOYSA-N	No	1.3	313.044	0
23397	UNII-6C816LUB1O			C11H13NO2	C1=CC=C(C=C1)C=CC(=O)NCCO	OSCTXCOERRNGLW-UHFFFAOYSA-N	No	0.9	191.095	0
19260	Phenoperidine hydrochloride			C23H30ClNO3	CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3.Cl	HGEAGOBQOIMDQV-UHFFFAOYSA-N	Yes	NA	403.191	0
122525	D-Glucose, 1-(dihydrogen phosphate), dipotassium salt			C6H11K2O9P	C(C1C(C(C(C(O1)OP(=O)([O-])[O-])O)O)O)O.[K+].[K+]	KCIDZIIHRGYJAE-UHFFFAOYSA-L	Yes	NA	335.941	0
367138	Chebulinic acid			C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-ZYGXXAJQSA-N	No	0.7	956.113	0
124773	3-(Hydroxymethyl)phenytoin N,N-dimethylaminoethyl carbonate			C22H27N3O8S	CN(C)CCOC(=O)OCN1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3.CS(=O)(=O)O	DBJWABTUNIDVAU-UHFFFAOYSA-N	Yes	NA	493.152	0
76609	HCNP			C7H7N3O3	C1=C(N(C(=C1)[N+](=O)[O-])CCO)C#N	LMXHFXAFDMNKIM-UHFFFAOYSA-N	No	0.6	181.049	0
162695	LHRH, Lys(6)-			C59H84N18O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	HOWBSMILMYIFKQ-CTGKPQBXSA-N	No	-2.2	1252.647	0
60745	Zoniclezole			C12H10ClN3O	CC(C1=NOC2=C1C=C(C=C2)Cl)N3C=CN=C3	QMKRARTVXMQOBW-UHFFFAOYSA-N	No	2.5	247.051	0
131379	Cercosporamide			C16H13NO7	CC(=O)C1=C(C=C2C(C1=O)(C3=C(C=C(C(=C3O2)C(=O)N)O)O)C)O	GEWLYFZWVLXQME-MRXNPFEDSA-N	No	0.9	331.069	0
193642	AC1L4WPQ			C18H22N6O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N=C(N)N)C(=O)O)C	GIPLLNWRTXVAHM-HQEXMQBPSA-N	No	0.4	434.137	0
162168	Ethyl 2-(4-chlorophenyl)-5-ethoxy-4-oxazoleacetate			C15H16ClNO4	CCOC1=C(N=C(O1)C2=CC=C(C=C2)Cl)CC(=O)OCC	UIIVBIAACZGMEI-UHFFFAOYSA-N	No	3.5	309.077	0
162922	60772-75-0			C17H18N2O2	CC(C)(C)C1=CC(=CC(=C1)C2=NC3=C(O2)C=CC=N3)OC	SSLOUTYTCBSACF-UHFFFAOYSA-N	No	4.3	282.137	0
176157	NBI 27914			C18H20Cl4N4	CCCN(CC1CC1)C2=NC(=NC(=C2Cl)NC3=C(C=C(C=C3Cl)Cl)Cl)C	KNADXBVKFAUMCR-UHFFFAOYSA-N	No	7.1	434.041	0
258683	1-Piperazinepropanamine,N,N-diethyl-4-phenyl-			C17H29N3	CCN(CC)CCCN1CCN(CC1)C2=CC=CC=C2	NLJPTKGVXAQZAN-UHFFFAOYSA-N	No	3	275.236	0
93313	57757-57-0			C14H16N2O8S2	C1CC(=O)N(C1=O)OC(=O)CCSSCCC(=O)ON2C(=O)CCC2=O	FXYPGCIGRDZWNR-UHFFFAOYSA-N	No	-1.2	404.035	0
432922	Bruceine D			C20H26O9	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O	JBDMZGKDLMGOFR-UHFFFAOYSA-N	No	-2.4	410.158	0
13932	Mesocain			C15H25ClN2O	CC[NH+](CC)CC(=O)NC1=C(C=C(C=C1C)C)C.[Cl-]	KOOGJYYOMPUGCW-UHFFFAOYSA-N	Yes	NA	284.166	0
156054	Almasilate			Al2H6MgO7Si2+8	O.O[Si](=O)O.O[Si](=O)O.[Mg+2].[Al+3].[Al+3]	HZVVJJIYJKGMFL-UHFFFAOYSA-N	Yes	NA	251.913	8
150978	Phenylcyclohexyldiethylamine			C16H25N	CCN(C1CCCCC1)C(C)C2=CC=CC=C2	MGHQRFFBZCQPGZ-UHFFFAOYSA-N	No	4.3	231.199	0
121930	PAPP			C19H22F3N3	C1CN(CCN1CCC2=CC=C(C=C2)N)C3=CC=CC(=C3)C(F)(F)F	GAAKALASJNGQKD-UHFFFAOYSA-N	No	4	349.177	0
38206	OXAPROTILINE HYDROCHLORIDE	D05284		C20H24ClNO	CNCC(CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O.Cl	MUOSVLIKDZRWMP-UHFFFAOYSA-N	Yes	NA	329.155	0
4708	PD168393			C17H13BrN4O	C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br	HTUBKQUPEREOGA-UHFFFAOYSA-N	No	3.9	368.027	0
54759	UNII-H19UP2X8L2	D04782		C18H19Cl2N3O4	CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl)C(=O)CNC(=O)CN.O	KZEVFNKHTIQLJK-UHFFFAOYSA-N	Yes	NA	411.075	0
122350	UNII-0WN3D69UW4			C12H22O11	C(C1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)O)O)O)O)O	YGEHCIVVZVBCLE-CRLSIFLLSA-N	No	-5	342.116	0
15383	UNII-8BBF2W6V08			C9H14BrNO	C[N+](C)(C)C1=CC(=CC=C1)O.[Br-]	MKRZGVCMTCPWHY-UHFFFAOYSA-N	Yes	NA	231.026	0
280564	Indicine N-oxide			C15H25NO6	CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O	DNAWGBOKUFFVMB-PZIGJSDBSA-N	No	-1	315.168	0
130074	UNII-XNP7UO129A			C30H24O9	CC1=C2C3=C4C(=C(C(=C(C5=CC(=C6C(=CC(=O)C(=C3C(=O)C(=C2C(=O)C)OC)C6=C54)OC)OC)O)O)OC)C1	UDXPRXYOPQPNFT-UHFFFAOYSA-N	No	1.9	528.142	0
232838	Ecgonine			C9H15NO3	CN1C2CCC1C(C(C2)O)C(=O)O	PHMBVCPLDPDESM-OOJXKGFFSA-N	No	-1.8	185.105	0
67346	Octylamine Hydrochloride			C8H20ClN	CCCCCCCCN.Cl	PHFDTSRDEZEOHG-UHFFFAOYSA-N	Yes	NA	165.128	0
169862	1,5-dichloro-2-methoxy-3-nitrobenzene			C7H5Cl2NO3	COC1=C(C=C(C=C1[N+](=O)[O-])Cl)Cl	OQRXLBNJKPMELG-UHFFFAOYSA-N	No	3	220.965	0
183657	UNII-28P0P66J6P			C21H27Cl2N5O4	CNCCN=C1C=CC2=C3C1=C(C4=C(C=CC(=O)C4=C3NN2CCNCCO)O)O.Cl.Cl	YPKURCRDOQMMLW-UHFFFAOYSA-N	Yes	NA	483.144	0
132337	SC-53116			C16H22ClN3O2	COC1=CC(=C(C=C1C(=O)NCC2CCN3C2CCC3)Cl)N	GAYSOZKZPOVDSB-HZMBPMFUSA-N	No	2.1	323.14	0
67342	Hexylamine hydrochloride			C6H16ClN	CCCCCCN.Cl	XKDUZXVNQOZCFC-UHFFFAOYSA-N	Yes	NA	137.097	0
133435	AC 85			C18H23N5O3	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CC=CC=C3)CCNCCO	BZBIGFTZTTYEMF-UHFFFAOYSA-N	No	0.3	357.18	0
130923	6-Fluorohomovanillic acid			C9H9FO4	COC1=C(C=C(C(=C1)CC(=O)O)F)O	JPDCBZYVMUTEFB-UHFFFAOYSA-N	No	1.1	200.048	0
160614	5-Dehydrosparteine			C15H24N2	C1CCN2CC3CC(C2C1)CN4C3=CCCC4	YIHBNZCJQJSZJP-YDHLFZDLSA-N	No	2.5	232.194	0
84406	14395-08-5			C14H8O8S2	C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C=CC(=C3)S(=O)(=O)O	VNIFUVUQZVMDER-UHFFFAOYSA-N	No	0.4	367.966	0
129387	Ebselen diselenide			C26H20N2O2Se2	C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2[Se][Se]C3=CC=CC=C3C(=O)NC4=CC=CC=C4	FTRFOFPAMKYZPH-UHFFFAOYSA-N	No	NA	551.986	0
107725	31363-03-8			C25H29N5O10S	CNC(C=O)C(C(C(CO)O)O)O.C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O	MPTFXVIBGOBVGG-WZTVWXICSA-N	Yes	NA	591.164	0
193505	15742-88-8			C10H13NO3	C1=CC(=CC=C1CC(C(=O)O)N)CO	OXNUZCWFCJRJSU-VIFPVBQESA-N	No	-2.4	195.09	0
15063	GLAUCARUBIN			C25H36O10	CCC(C)(C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(C=C5C)O)O)C)OC1=O)O)O)C)O	LZKVXMYVBSNXER-DCNWDFLTSA-N	No	-0.2	496.231	0
173788	Lycobetaine acetate			C18H15NO5	CC(=O)[O-].C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4	HKIJKEFVQKXWGW-UHFFFAOYSA-N	Yes	NA	325.095	0
123946	Glu-gly-lys-arg-pro-trp-ile-leu			C47H73N13O10	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C4CCC(=O)N4	VVZLRNZUCNGJQY-UZMZHEFNSA-N	No	-2	979.56	0
441293	Ginkgolide A	C07601		C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-MSAFPSTDSA-N	No	0.6	408.142	0
124741	AC1L3YZG			C65H73Cl2N9O24	CCC(C)C(C(=O)NC1C(C2=CC(=C(C=C2)OC3=CC4=CC(=C3OC5C(C(C(C(O5)CO)O)O)OC6CC(C(C(O6)C)O)(C)N)OC7=C(C=C(C=C7)C(C8C(=O)NC(C9=CC(=CC(=C9C2=C(C=CC(=C2)C(C(=O)N8)NC(=O)C4NC(=O)C(NC1=O)CC(=O)N)O)O)O)C(=O)O)O)Cl)Cl)O)N	FGDOJVYPUSOORV-BKPBQXSSSA-N	No	-3.1	1433.415	0
157787	UNII-SHW904Q14D			C23H36O7	CCC(C)C(=O)OC1CC=CC2=CC(C(C(C12)CCC(CC(CC(=O)O)O)O)C)O	HIZIJHNJVQOXLO-YMUQFYNDSA-N	No	2.2	424.246	0
163987	115952-49-3			C10H20Cl2N3O4PS	C1C(NC(S1)CCOP(=O)(N)N(CCCl)CCCl)C(=O)O	KEPIZHRUELMLLO-UHFFFAOYSA-N	No	-2	379.029	0
73352	PEPTIDE T			C35H55N9O16	CC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(C)N)O	IWHCAJPPWOMXNW-LYKMMFCUSA-N	No	-8.6	857.377	0
133531	AC1Q1W0X			C24H20N5NaO5S4	C1C(=C(N2C(S1)C(C2=O)NC3=CC=[N+](C=C3)CC4=CC=CC=C4)C(=O)[O-])CSC5=NN=C(S5)SCC(=O)[O-].[Na+]	MYJKOJOAXNZQEL-IUFJOMBNSA-M	Yes	NA	609.024	0
29645	Uranium dioxideperoxide			H2O4U	OO.O=[U]=O	CIEKQEIUQBBJNZ-UHFFFAOYSA-N	Yes	NA	304.046	0
132937	Iodoproxyfan			C13H15IN2O	C1=CC(=CC=C1COCCCC2=CN=CN2)I	DCQNAFOCXVCDLB-UHFFFAOYSA-N	No	2.7	342.023	0
190373	FK-317			C19H21N3O8	CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC(=O)C	BUZDGGFWWPZBIN-UHFFFAOYSA-N	No	-0.3	419.133	0
2937	87893-54-7			C20H30O4	CCCCCC(CC=C1C(C=CC1=O)CC=CCCCC(=O)O)O	TUXFWOHFPFBNEJ-UHFFFAOYSA-N	No	3.9	334.214	0
154048	Opaviraline			C14H17FN2O3	CCC1C(=O)NC2=C(N1C(=O)OC(C)C)C=C(C=C2)F	KELNNWMENBUHNS-NSHDSACASA-N	No	2.5	280.122	0
129516	107188-90-9			C15H21BrN2O3	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)O	QRMZHEDLUQMLGK-UHFFFAOYSA-N	No	2.3	356.074	0
12686	Laurylbetain			C16H33ClNNaO2	CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Na+].[Cl-]	DNZYZBVDWVPWLM-UHFFFAOYSA-M	Yes	NA	329.21	0
164890	4-Androstene-3alpha,17beta-diol			C19H30O2	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)O	BTTWKVFKBPAFDK-KYQPOWKGSA-N	No	3.4	290.225	0
124371	58182-67-5			C17H13ClO3	CC(=CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl)C(=O)O	PPNXEQJVVYPABW-UHFFFAOYSA-N	No	4.3	300.055	0
108142	N-Chlorothylnitrosourea sarcosinamide			C6H11ClN4O3	CC(C(=O)N)NC(=O)N(CCCl)N=O	UKTDZTRUMWTDID-UHFFFAOYSA-N	No	0.5	222.052	0
163049	N-Methyltropanyl benzilate			C22H25NO3	CN1C2CCC1C(CC2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	LSJGAYNIIMEDLR-XUVXKRRUSA-N	No	3.9	351.183	0
124710	H-D-Phe-pro-arginal			C20H30N6O3	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C=O	GHXMSCWAYSZCMW-UHFFFAOYSA-N	No	-0.6	402.238	0
164991	Spectrum_001720			C19H18O6	CC1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)O)O)C)O)(C)C	BTQBPLOITIIODY-SSDOTTSWSA-N	No	4.1	342.11	0
82292	10017-37-5			C4H12ClN	CC(C)(C)N.Cl	DLDIDQIZPBIVNQ-UHFFFAOYSA-N	Yes	NA	109.066	0
453654	Michellamine A			C46H48N2O8	CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC(=C(C4=C(C=C(C=C34)C)OC)O)C5=C(C6=C(C=C(C=C6C(=C5)C7=C8CC(NC(C8=C(C=C7O)O)C)C)C)OC)O	GMLBVLXDRNJFGR-ZJZGAYNASA-N	No	8.3	756.341	0
57485	OXAMISOLE HYDROCHLORIDE			C15H21ClN2O2	COC1(CCCN2C1=NC(C2)C3=CC=CC=C3)OC.Cl	SDIVEYBYOHLVIP-BTQNPOSSSA-N	Yes	NA	296.129	0
88641	Silver(I) oxide			Ag2H2O	O.[Ag].[Ag]	VFWRGKJLLYDFBY-UHFFFAOYSA-N	Yes	NA	233.82	0
131850	Fasidotril [INN]			C23H25NO6S	CC(C(=O)OCC1=CC=CC=C1)NC(=O)C(C)(CC2=CC3=C(C=C2)OCO3)SC(=O)C	HJUXZNGHXWIRNF-WNSKOXEYSA-N	No	3.8	443.14	0
133077	CHEMBL159595			C23H20FNO6	CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)F)O)C)NC(=O)C(=O)O	JLRFZRFZFZGWFE-UHFFFAOYSA-N	No	4.4	425.127	0
126735	Cgp 47645			C17H10FN5	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)(N3C=NC=N3)F	PZDLRBUQYWMNBR-UHFFFAOYSA-N	No	3	303.092	0
121923	AC1L3TNM			C18H21NO8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C	QCTHLCFVVACBSA-XWEABGILSA-N	No	-0.8	379.127	0
11578	CALCIUM LEVULINATE			C10H14CaO6	CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].[Ca+2]	APKDPOQXVKRLEP-UHFFFAOYSA-L	Yes	NA	270.042	0
114678	87893-54-7			C20H30O4	CCCCCC(CC=C1C(C=CC1=O)CC=CCCCC(=O)O)O	TUXFWOHFPFBNEJ-IRXDYDNUSA-N	No	3.9	334.214	0
190842	3-(2-(Cyclopropylamino)ethoxy)xanthone			C18H17NO3	C1CC1NCCOC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4O3	JIJNTAROWYGSCC-UHFFFAOYSA-N	No	3.7	295.121	0
63017	UNII-B8V07359RT			C26H34O8	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)OC(=O)CCC(=O)O	VDJNUHGXSJAWMH-XYMSELFBSA-N	No	2.2	474.225	0
109291	Calcium glucoheptonate			C14H26CaO16	C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]	FATUQANACHZLRT-UHFFFAOYSA-L	Yes	NA	490.085	0
72028	Mequitamium Iodide			C21H25IN2S	C[N+]12CCC(CC1)C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53.[I-]	SWVANDLDSRKJFI-UHFFFAOYSA-M	Yes	NA	464.078	0
189377	Alexine	C10124		C8H15NO4	C1CN2C(C(C(C2C1O)O)O)CO	AIQMLBKBQCVDEY-DWOUCZDBSA-N	No	-1.7	189.1	0
29061	Ethylhydrazine hydrochloride			C2H9ClN2	CCNN.Cl	SKEHVMZPBBGBAO-UHFFFAOYSA-N	Yes	NA	96.045	0
20708	03/04/4574			C17H38ClN	CCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]	CEYYIKYYFSTQRU-UHFFFAOYSA-M	Yes	NA	291.269	0
195016	11-Pamta			C47H51F3N2O9S	CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OCC(=O)NCCC5=CC=C(C=C5)OC(=O)C6=C7C=CC=CC7=[N+](C8=CC=CC=C86)C)C.C(F)(F)(F)S(=O)(=O)[O-]	FEZBZGDUFCMDHY-KMFDWQNXSA-N	Yes	NA	876.327	0
7013	N-PHENYL-1-NAPHTHYLAMINE	C14405		C16H13N	C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32	XQVWYOYUZDUNRW-UHFFFAOYSA-N	No	4.4	219.105	0
33645	ETHANEDITHIOL		HMDB0032253	C2H6S2	CC(S)S	DHBXNPKRAUYBTH-UHFFFAOYSA-N	No	1.3	93.991	0
67518	1,2,3-Thiadiazole			C2H2N2S	C1=CSN=N1	UGUHFDPGDQDVGX-UHFFFAOYSA-N	No	0.4	85.994	0
2761171	ethionamide	"C07665;D00591"	HMDB0014747	C8H10N2S	CCC1=NC=CC(=C1)C(=S)N	AEOCXXJPGCBFJA-UHFFFAOYSA-N	No	1.1	166.056	0
5226097	prolylphenylalanine		HMDB0011179	C14H18N2O3	C1CC(NC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O	IWIANZLCJVYEFX-UHFFFAOYSA-N	No	-2.1	262.132	0
34312	OXCARBAZEPINE	"C07492;D00533"	HMDB0014914	C15H12N2O2	C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N	CTRLABGOLIVAIY-UHFFFAOYSA-N	No	1.7	252.09	0
114709	Licarbazepine	C07493	HMDB0060676	C15H14N2O2	C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O	BMPDWHIDQYTSHX-UHFFFAOYSA-N	No	1.4	254.106	0
6476	METHSUXIMIDE	D00404	HMDB0015611	C12H13NO2	CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2	AJXPJJZHWIXJCJ-UHFFFAOYSA-N	No	1.2	203.095	0
5356	sultiame	D01787		C10H14N2O4S2	C1CCS(=O)(=O)N(C1)C2=CC=C(C=C2)S(=O)(=O)N	HMHVCUVYZFYAJI-UHFFFAOYSA-N	No	0.1	290.039	0
15429665	pregna-4,20-diene-3,6-dione			C21H28O2	CC12CCC3C(C1CCC2C=C)CC(=O)C4=CC(=O)CCC34C	CNHWGARUXXETPK-SMWYYAGTSA-N	No	4.5	312.209	0
4171	metoprolol	"C07202;D02358"	HMDB0001932	C15H25NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	IUBSYMUCCVWXPE-UHFFFAOYSA-N	No	1.9	267.183	0
2747	Cibenzoline	D03492		C18H18N2	C1CN=C(N1)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4	IPOBOOXFSRWSHL-UHFFFAOYSA-N	No	2.7	262.147	0
8029	FURAN	C14275	HMDB0013785	C4H4O	C1=COC=C1	YLQBMQCUIZJEEH-UHFFFAOYSA-N	No	1.3	68.026	0
16249	2,2-Dimethyl-1,3-dioxane-4,6-dione			C6H8O4	CC1(OC(=O)CC(=O)O1)C	GXHFUVWIGNLZSC-UHFFFAOYSA-N	No	0.6	144.042	0
10970	SUCCINYL CHLORIDE			C4H4Cl2O2	C(CC(=O)Cl)C(=O)Cl	IRXBNHGNHKNOJI-UHFFFAOYSA-N	No	1.2	153.959	0
19892	Octyl dihydrogen phosphate			C8H19O4P	CCCCCCCCOP(=O)(O)O	WRKCIHRWQZQBOL-UHFFFAOYSA-N	No	1.9	210.102	0
3157	doxazosin	"C06970;D07874"	HMDB0014728	C23H25N5O5	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC	RUZYUOTYCVRMRZ-UHFFFAOYSA-N	No	2.5	451.186	0
13129	1,1,1,2-TETRAFLUOROETHANE	D05208		C2H2F4	C(C(F)(F)F)F	LVGUZGTVOIAKKC-UHFFFAOYSA-N	No	1.7	102.009	0
71688	Naftazone	D08243		C11H9N3O2	C1=CC=C2C(=C1)C=CC(=C2O)N=NC(=O)N	AGSIRJFXAANBMW-UHFFFAOYSA-N	No	2	215.069	0
5472	ticlopidine	"C07140;D08594"	HMDB0014353	C14H14ClNS	C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl	PHWBOXQYWZNQIN-UHFFFAOYSA-N	No	3.6	263.054	0
5362487	Sulfur			S	[S]	NINIDFKCEFEMDL-UHFFFAOYSA-N	No	0.5	31.972	0
67643	Heptafluorobutyric anhydride			C8F14O3	C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F	UFFSXJKVKBQEHC-UHFFFAOYSA-N	No	4.8	409.962	0
2724251	Prussian blue			C18Fe7N18	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]	DCYOBGZUOMKFPA-UHFFFAOYSA-N	Yes	NA	859.6	0
2675	CEFIXIME			C16H15N5O7S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	OKBVVJOGVLARMR-UHFFFAOYSA-N	No	-0.7	453.041	0
5154	SANGUINARINE	C06162	HMDB0029367	C20H14NO4+	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6	INVGWHRKADIJHF-UHFFFAOYSA-N	No	4.4	332.092	1
68635	SANGUINARINE CHLORIDE	D05799		C20H14ClNO4	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6.[Cl-]	GIZKAXHWLRYMLE-UHFFFAOYSA-M	Yes	NA	367.061	0
11105	NEUTRAL RED			C15H17ClN4	CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N.Cl	PGSADBUBUOPOJS-UHFFFAOYSA-N	Yes	NA	288.114	0
439218	HMG-CoA		HMDB0001375	C27H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O	CABVTRNMFUVUDM-MIGRVSMKSA-N	No	-6.6	911.157	0
4810	MOXONIDINE	"C07451;D05087"	HMDB0041938	C9H12ClN5O	CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC	WPNJAUFVNXKLIM-UHFFFAOYSA-N	No	0.6	241.073	0
2803	clonidine	D00281	HMDB0014714	C9H9Cl2N3	C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl	GJSURZIOUXUGAL-UHFFFAOYSA-N	No	1.6	229.017	0
68156	4,5-Dihydro-1H-imidazole			C3H6N2	C1CN=CN1	MTNDZQHUAFNZQY-UHFFFAOYSA-N	No	-0.8	70.053	0
61278	ALLYL FORMATE			C4H6O2	C=CCOC=O	ZHHZHHSFKCANOC-UHFFFAOYSA-N	No	0.8	86.037	0
2117	alpha-tochopheryl acetate		HMDB0034227	C31H52O3	CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	ZAKOWWREFLAJOT-UHFFFAOYSA-N	No	10.8	472.392	0
4243	monensin			C36H62O11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C	GAOZTHIDHYLHMS-UHFFFAOYSA-N	No	4.2	670.429	0
171284	53643-12-2			C26H34N2O13	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)NC(=O)C	UPSFMJHZUCSEHU-JYGUBCOQSA-N	No	-2.9	582.206	0
93577	6160-78-7			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-DZQJYWQESA-N	No	-0.8	338.1	0
4168	metoclopramide	"C07868;D00726"	HMDB0015363	C14H22ClN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl	TTWJBBZEZQICBI-UHFFFAOYSA-N	No	2.6	299.14	0
24360	camptothecin	C01897		C20H16N2O4	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	VSJKWCGYPAHWDS-FQEVSTJZSA-N	No	1	348.111	0
148124	docetaxel	"C11231;D07866"	HMDB0015378	C43H53NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	ZDZOTLJHXYCWBA-VCVYQWHSSA-N	No	1.6	807.347	0
74990	Irinotecan hydrochloride			C33H39ClN4O6	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7.Cl	GURKHSYORGJETM-WAQYZQTGSA-N	Yes	NA	622.256	0
51082	Mitoxantrone hydrochloride	D02166		C22H30Cl2N4O6	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl.Cl	ZAHQPTJLOCWVPG-UHFFFAOYSA-N	Yes	NA	516.154	0
656832	COCAINE HYDROCHLORIDE			C17H22ClNO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC.Cl	PIQVDUKEQYOJNR-VZXSFKIWSA-N	Yes	NA	339.124	0
5391	temazepam	"C07125;D00370"	HMDB0014376	C16H13ClN2O2	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3	SEQDDYPDSLOBDC-UHFFFAOYSA-N	No	2.2	300.067	0
53477747	2,3-Dinor-6-keto-prostaglandin F1 a		HMDB0002277	C18H30O6	CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O	DNKGWNLXBRCUCF-FNQTXCPHSA-N	No	0.7	342.204	0
5311447	Spirapril	D08529	HMDB0015438	C22H30N2O5S2	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3(CC2C(=O)O)SCCS3	HRWCVUIFMSZDJS-SZMVWBNQSA-N	No	0.9	466.16	0
3518	GUANETHIDINE	"C07036;D08030"	HMDB0015301	C10H22N4	C1CCCN(CCC1)CCN=C(N)N	ACGDKVXYNVEAGU-UHFFFAOYSA-N	No	0.5	198.184	0
16129679	CCRIS 7231			C147H237N43O43S	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CNC=N4)N	VBUWHHLIZKOSMS-UHFFFAOYSA-N	No	-15.9	3325.743	0
16132386	Peptide histidine isoleucine			C136H216N36O41	CCC(C)C(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC4=CN=CN4)N	SGAKZYXFPNRMLP-RMYDINGBSA-N	No	-12.4	3010.596	0
9369	PAPAIN			C9H14N4O3	C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN	CQOVPNPJLQNMDC-UHFFFAOYSA-N	No	-4	226.107	0
6432418	dimethylmethylene			C3H6	C[C]C	IPZJQDSFZGZEOY-UHFFFAOYSA-N	No	1.8	42.047	0
2683	CETYLPYRIDINIUM	D07666		C21H38N+	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1	NEUSVAOJNUQRTM-UHFFFAOYSA-N	No	8.7	304.3	1
31239	cetylpyridinium chloride			C21H38ClN	CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]	YMKDRGPMQRFJGP-UHFFFAOYSA-M	Yes	NA	339.269	0
222757	estradiol benzoate	"C13444;D01953"		C25H28O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	UYIFTLBWAOGQBI-BZDYCCQFSA-N	No	4.5	376.204	0
13789	CANRENONE	D03363	HMDB0003033	C22H28O3	CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC45CCC(=O)O5)C	UJVLDDZCTMKXJK-WNHSNXHDSA-N	No	2.7	340.204	0
4095	methadone	"C07163;D08195"	HMDB0014477	C21H27NO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	USSIQXCVUWKGNF-UHFFFAOYSA-N	No	3.9	309.209	0
643985	S-Methadone			C21H27NO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	USSIQXCVUWKGNF-KRWDZBQOSA-N	No	3.9	309.209	0
54740	IMAZETHAPYR	C18865		C15H19N3O3	CCC1=CN=C(C(=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C	XVOKUMIPKHGGTN-UHFFFAOYSA-N	No	2	289.143	0
56947150	SAXITOXIN	C13757	HMDB0029368	C10H17N7O4	C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)N)N	RPQXVSUAYFXFJA-HGRQIUPRSA-N	No	-4.6	299.134	0
51550	SULOTROBAN	D05970		C16H17NO5S	C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=C(C=C2)OCC(=O)O	XTNWJMVJVSGKLR-UHFFFAOYSA-N	No	2.4	335.083	0
11787	604-44-4			C10H7ClO	C1=CC=C2C(=C1)C(=CC=C2Cl)O	LVSPDZAGCBEQAV-UHFFFAOYSA-N	No	3.9	178.019	0
4989215	Pyridinium			C5H6N+	C1=CC=[NH+]C=C1	JUJWROOIHBZHMG-UHFFFAOYSA-O	No	1.1	80.05	1
39484	Cyperquat	C11310		C12H12N+	C[N+]1=CC=C(C=C1)C2=CC=CC=C2	FMGYKKMPNATWHP-UHFFFAOYSA-N	No	2.7	170.097	1
119265	Reduced haloperidol		HMDB0060903	C21H25ClFNO2	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C3=CC=C(C=C3)F)O	WNZBBTJFOIOEMP-UHFFFAOYSA-N	No	3.7	377.156	0
3823	ketoconazole			C26H28Cl2N4O4	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	XMAYWYJOQHXEEK-UHFFFAOYSA-N	No	4.3	530.149	0
441074	quinidine		HMDB0015044	C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	LOUPRKONTZGTKE-LHHVKLHASA-N	No	2.9	324.184	0
86287518	Premise 75	C11110	HMDB0040292	C9H10ClN5O2	C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl	YWTYJOPNNQFBPC-UHFFFAOYSA-N	No	1.2	255.052	0
4784	PMSF	C06747		C7H7FO2S	C1=CC=C(C=C1)CS(=O)(=O)F	YBYRMVIVWMBXKQ-UHFFFAOYSA-N	No	1.3	174.015	0
3869	labetalol	"C07063;D08106"	HMDB0014736	C19H24N2O3	CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O	SGUAFYQXFOLMHL-UHFFFAOYSA-N	No	3.1	328.179	0
129320333	delta-Bilirubin			C33H34N4O6-2	CC1=C(C(=CC2=C(C(=C(N2)CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)C=C)C)C=C)C)CCC(=O)[O-])NC1=O)CCC(=O)[O-]	PYLPHVPVRWKPAL-PSGQPRMVSA-L	No	4.2	582.248	-2
114954	nitrogen oxygen			N2O2	N#N.O=O	DOTMOQHOJINYBL-UHFFFAOYSA-N	Yes	NA	59.996	0
97711	5,5-Dimethyl-2-phenylmorpholine			C12H17NO	CC1(COC(CN1)C2=CC=CC=C2)C	KJUOROGOOZJYAI-UHFFFAOYSA-N	No	1.6	191.131	0
47326	Fenpropathrin	C18411		C22H23NO3	CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C	XQUXKZZNEFRCAW-UHFFFAOYSA-N	No	5.7	349.168	0
1349907	methimazole	"C07190;D00401"	HMDB0014901	C4H6N2S	CN1C=CNC1=S	PMRYVIKBURPHAH-UHFFFAOYSA-N	No	-0.3	114.025	0
2723650	2-Imidazolidinethione	C14398		C3H6N2S	C1CNC(=S)N1	PDQAZBWRQCGBEV-UHFFFAOYSA-N	No	-0.7	102.025	0
129211	TAMSULOSIN	"C07124;D08560"	HMDB0014844	C20H28N2O5S	CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N	DRHKJLXJIQTDTD-OAHLLOKOSA-N	No	2.7	408.172	0
5362376	TAMSULOSIN HYDROCHLORIDE	D01024		C20H29ClN2O5S	CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl	ZZIZZTHXZRDOFM-XFULWGLBSA-N	Yes	NA	444.149	0
5312138	Domitroban			C20H27NO4S	C1CC2CC1C(C2NS(=O)(=O)C3=CC=CC=C3)CC=CCCCC(=O)O	PWTCIBWRMQFJBC-ZEMKZVSASA-N	No	3.6	377.166	0
3394	flurbiprofen	"C07013;D00330"	HMDB0014850	C15H13FO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	SYTBZMRGLBWNTM-UHFFFAOYSA-N	No	4.2	244.09	0
365464	racemic mixture			C15H17OPS	CP(=O)(CCSC1=CC=CC=C1)C2=CC=CC=C2	DWYKUNFLSUYNSF-UHFFFAOYSA-N	No	3.1	276.074	0
92337	Tarenflurbil	D09010		C15H13FO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	SYTBZMRGLBWNTM-SNVBAGLBSA-N	No	4.2	244.09	0
72099	51543-39-6	D10254		C15H13FO2	CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O	SYTBZMRGLBWNTM-JTQLQIEISA-N	No	4.2	244.09	0
84003	Ketorolac tromethamine	D00813		C19H24N2O6	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O.C(C(CO)(CO)N)O	BWHLPLXXIDYSNW-UHFFFAOYSA-N	Yes	NA	376.163	0
93379	Forchlorfenuron	C18604		C12H10ClN3O	C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl	GPXLRLUVLMHHIK-UHFFFAOYSA-N	No	2.4	247.051	0
135450591	10-Fthf		HMDB0000972	C20H23N7O7	C1C(NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	AUFGTPPARQZWDO-YUZLPWPTSA-N	No	-1.2	473.166	0
135398657	5,10-methenyl-tetrahydrofolate	C00445		C20H22N7O6+	C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O	MEANFMOQMXYMCT-ABLWVSNPSA-O	No	-1.7	456.163	1
135398559	Levoleucovorin	C03479		C20H23N7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	VVIAGPKUTFNRDU-STQMWFEESA-N	No	-1.2	473.166	0
439423	7-Dehydrocholesterol	C01164	HMDB0000032	C27H44O	CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C	UCTLRSWJYQTBFZ-DDPQNLDTSA-N	No	8	384.339	0
9704	AY 9944 dihydrochloride			C22H30Cl4N2	C1CC(CCC1CNCC2=CC=CC=C2Cl)CNCC3=CC=CC=C3Cl.Cl.Cl	NRVIEWRSGDDWHP-UHFFFAOYSA-N	Yes	NA	464.113	0
129846	8-Dehydrocholesterol		HMDB0002027	C27H44O	CC(C)CCCC(C)C1CCC2C1(CCC3=C2CC=C4C3(CCC(C4)O)C)C	VUKORTMHZDZZFR-BXAZICILSA-N	No	7.4	384.339	0
5280793	ergocalciferol	"C05441;D00187"	HMDB0000900	C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-RKHKHRCZSA-N	No	7.4	396.339	0
165706	Bullet			C22H34Cl2N6O2	CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl.CCNC1=NC(=NC(=N1)Cl)NC(C)C	OPEJREWCUYTRMY-UHFFFAOYSA-N	Yes	NA	484.212	0
2349	Penicillin			C16H18N2O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C	JGSARLDLIJGVTE-UHFFFAOYSA-N	No	1.8	334.099	0
6196	oxacillin	"C07334;D08307"	HMDB0014851	C19H19N3O5S	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	UWYHMGVUTGAWSP-JKIFEVAISA-N	No	2.4	401.105	0
41375	cefuroxime			C16H16N4O8S	CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	JFPVXVDWJQMJEE-QMTHXVAHSA-N	No	-0.2	424.069	0
2632	cefotaxime			C16H17N5O7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	GPRBEKHLDVQUJE-UHFFFAOYSA-N	No	-1.4	455.057	0
5959	chloramphenicol	"C00918;D00104"	HMDB0014589	C11H12Cl2N2O5	C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	WIIZWVCIJKGZOK-RKDXNWHRSA-N	No	1.1	322.012	0
129130	105831-46-7			C20H22N2O5	C1=CC=C(C=C1)CC(CC(=O)NO)C(=O)NC(CC2=CC=CC=C2)C(=O)O	CFSPUGCLPSUAHO-SJORKVTESA-N	No	1	370.153	0
71950	Ambicromil			C17H12O8	CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(O2)C(=O)O	WEQNUNAIQXHGHB-UHFFFAOYSA-N	No	1.7	344.053	0
125151	64831-69-2			C14H21NO4	COC1=C2CC(C(CC2=C(C=C1)OC)O)NCCO	PRAIAOIMWAAPRN-RYUDHWBXSA-N	No	0.5	267.147	0
89012	Chromium(III) acetylacetonate			C15H21CrO6	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Cr+3]	JWORPXLMBPOPPU-UHFFFAOYSA-K	Yes	NA	349.074	0
128175	Sri 63119			C30H57BrN2O4S	CCCCCCCCCCCCCCCCCCNC(=O)OCC(COCCCC[N+]1=CSC=C1)OC.[Br-]	JSUKSCLUNPPPEB-UHFFFAOYSA-N	Yes	NA	620.322	0
162632	Substance P (5-11)			C41H60N10O9S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)N	FHHJIELOJQJHCG-JNRWAQIZSA-N	No	-0.5	868.427	0
147039	2-O-Desmethyl Cisapride			C22H27ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2O)N)Cl)CCCOC3=CC=C(C=C3)F	WUYNAGSDZADZCE-CTNGQTDRSA-N	No	3.6	451.167	0
164272	ICI-211965			C24H23NO2S	CCC(C1=CC(=CC=C1)OCC2=CC3=CC=CC=C3C=C2)(C4=NC=CS4)OC	XYRDHZXSQUWVCD-UHFFFAOYSA-N	No	5.8	389.145	0
129198	3-N-(2-Fluoroethyl)spiperone			C25H29F2N3O2	C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCF)CCCC(=O)C4=CC=C(C=C4)F	MNARAEXGMVEFDO-UHFFFAOYSA-N	No	3.6	441.223	0
479501	Acetylshikonin			C18H18O6	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C	WNFXUXZJJKTDOZ-OAHLLOKOSA-N	No	3.5	330.11	0
161665	Corydalmine			C20H23NO4	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC	DIHXHTWYVOYYDC-INIZCTEOSA-N	No	2.9	341.163	0
33023	Arcosolv TPM			C10H22O4	CC(CO)OC(C)COC(C)COC	GVZNXUAPPLHUOM-UHFFFAOYSA-N	No	0.2	206.152	0
146935	KM 13			C19H24N2O3	CC(CCC1=CC=CC(=C1)C(=O)N)NCCC2=CC(=C(C=C2)O)O	BBUNVYREERPUHQ-UHFFFAOYSA-N	No	2.7	328.179	0
386331	Hexamethylquercetagetin		HMDB0029308	C21H22O8	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC	CHXSDKWBSFDZEU-UHFFFAOYSA-N	No	3.2	402.131	0
473260	Fe Sat DFO			C25H48FeN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe]	RLQJSUCFBHXPHA-UHFFFAOYSA-N	Yes	NA	616.288	0
4982	52050-17-6			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-UHFFFAOYSA-N	No	3.7	461.335	0
2527	4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]-butanoic acid			C10H19NO5	CC(C)(CO)C(C(=O)NCCCC(=O)O)O	SBBDHANTMHIRGW-UHFFFAOYSA-N	No	-0.7	233.126	0
96796	3695-80-5			C6H12N2O3	CC(C(=O)NC(C)C(=O)O)N	DEFJQIDDEAULHB-IUYQGCFVSA-N	No	-3.3	160.085	0
148744	5-Vinyl-2'-deoxyuridine			C11H14N2O5	C=CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O	YAAQOXBNCODRSI-DJLDLDEBSA-N	No	-0.8	254.09	0
129941	Ici 170777			C9H9N3OS	CC1C(=NNC(=O)S1)C2=CC=NC=C2	PXZLHVGFLSUUIW-UHFFFAOYSA-N	No	1.4	207.047	0
440576	Debromoaplysiatoxin	C05148		C32H48O10	CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C	REAZZDPREXHWNV-FNYQTHNFSA-N	No	4.2	592.325	0
165887	1,3-Diaminopropane dihydrochloride			C3H12Cl2N2	C(CN)CN.Cl.Cl	HYOCSVGEQMCOGE-UHFFFAOYSA-N	Yes	NA	146.038	0
28940	N,N,N-Triethyl-1-dodecylammonium			C18H40N+	CCCCCCCCCCCC[N+](CC)(CC)CC	DGJUONISEWDPFO-UHFFFAOYSA-N	No	7	270.316	1
67083	66791-46-6			C28H40O3	CC12CCC3C(C1CCC2OC(=O)CC4CCCCCCC4)CCC5=C3C=CC(=C5)O	CZCGBAHDFURTGU-VMBLQBCYSA-N	No	8.3	424.298	0
4298	2-Naphthalenesulfonamide, N-(4-aminobutyl)-			C14H18N2O2S	C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NCCCCN	BUGAJERDTXSWQA-UHFFFAOYSA-N	No	0.6	278.109	0
151049	AC1L45KF			C6H6O2S	C1C(=O)C=CC(=C1S)O	WIHVHOGDPZQWJZ-UHFFFAOYSA-N	No	0.3	142.009	0
128031	3,5-Dichloro-4-(4-chlorobenzoyl)benzoic acid			C14H7Cl3O3	C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)C(=O)O)Cl)Cl	ZFRWFIFVYRZJII-UHFFFAOYSA-N	No	4.7	327.946	0
128590	Substance P (5-11), asp(5,6)-mephe(8)-			C40H56N8O11S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)N(C(=O)CNC(=O)C(CC1=CC=CC=C1)NC)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)N	BARQESDVRXZFSK-HPMAGDRPSA-N	No	-4.2	856.379	0
97917	2-Bromostearic acid			C18H35BrO2	CCCCCCCCCCCCCCCCC(C(=O)O)Br	KRBFFJIZAKABSA-UHFFFAOYSA-N	No	8.9	362.182	0
60546	GEVOTROLINE HYDROCHLORIDE	D02663		C19H21ClFN3	C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC4=CN=CC=C4.Cl	KJROJWRPNPSEGV-UHFFFAOYSA-N	Yes	NA	345.141	0
68730	Bunaprolast	D03176		C17H20O3	CCCCC1=C(C2=CC=CC=C2C(=C1)OC)OC(=O)C	XKKGMVDIONCFKP-UHFFFAOYSA-N	No	4.8	272.141	0
132070	BE-16627B			C16H29N3O7	CC(C)CC(CC(=O)NO)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)O	ZTDAMCPLHAKWAY-KUNJKIHDSA-N	No	-0.4	375.201	0
32814	UNII-8SD098QNAH			C18H6Cl12O3	C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O.C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl.C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl	YTZGKILPWDLVSX-UHFFFAOYSA-N	Yes	NA	695.649	0
128025	4-Nitrophenyl 2-fluoropropionate			C9H8FNO4	CC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])F	PWHWEEINSXYFAE-UHFFFAOYSA-N	No	2.3	213.044	0
131243	130611-21-1			C17H27NO2	CC1=C(C(=C2CCC(OC2=C1C)(C)CCN(C)C)C)O	DYNIOWJSSKCSFL-UHFFFAOYSA-N	No	3.7	277.204	0
180629	Teleocidin B-3			C28H41N3O2	CC(C)C1C(=O)NC(CC2=CNC3=C4C(=CC(=C23)N1C)C(CCC4(C)C=C)(C)C(C)C)CO	PEYTUVXFLCCGCC-YYGVREGISA-N	No	6.5	451.32	0
458342	UCB35625			C28H35Cl2N2O2+	C[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5CCCCCC5	AHYGVFSLUXGXSH-UHFFFAOYSA-O	No	7.2	501.208	1
70734	4-Nitropyridine			C5H4N2O2	C1=CN=CC=C1[N+](=O)[O-]	FEXIEMAAKBNTFK-UHFFFAOYSA-N	No	0.3	124.027	0
189792	AC1L4PAO			C34H52N8O10	CC1=CC(=O)OC2=C1C=CC(=C2)NC(CCCN=C(N)N)C(=O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C	KHROACPEOHQTRJ-ZDLOCFOUSA-N	No	0.4	732.381	0
94688	Fla-797			C15H21BrN2O3	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2O)Br)OC	PWEZBNRZEHPIIQ-JTQLQIEISA-N	No	2.3	356.074	0
133711	UNII-K5BEM6P2JG			C27H38Cl3N3O2	C1CCN(CC1)CCOC2=CC3=C(C=C2)C=C4C=CC(=CC4=N3)OCCN5CCCCC5.Cl.Cl.Cl	IXDXMHOJTVBKJI-UHFFFAOYSA-N	Yes	NA	541.203	0
164615	Phyllodulcin		HMDB0030807	C16H14O5	COC1=C(C=C(C=C1)C2CC3=C(C(=CC=C3)O)C(=O)O2)O	PBILBHLAPJTJOT-UHFFFAOYSA-N	No	3.1	286.084	0
97415	Glycyl-DL-phenylalanine		HMDB0028848	C11H14N2O3	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CN	JBCLFWXMTIKCCB-UHFFFAOYSA-N	No	-2.7	222.1	0
83940	Chloramphenicol 3-acetate	C03601		C13H14Cl2N2O6	CC(=O)OCC(C(C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl	VVOIFRARHIZCJD-GHMZBOCLSA-N	No	1.7	364.023	0
265882	S-Carbamoylcysteine			C4H8N2O3S	C(C(C(=O)O)N)SC(=O)N	YOAUVDYBDJTJJP-UHFFFAOYSA-N	No	-3.5	164.026	0
123646	2-nitrophenylgalactoside			C12H15NO8	C1=CC=C(C(=C1)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	KUWPCJHYPSUOFW-SCWFEDMQSA-N	No	-1.2	301.08	0
126094	PVLA			C22H33NO10	CC(CO)C(C(C(C(=O)NCC1=CC=C(C=C1)C=C)O)O)OC2C(C(C(C(O2)CO)O)O)O	RPOKRGMOEWYIKB-ZFCLCKFASA-N	No	-1.5	471.21	0
131743	52568-80-6			C10H18N6OS	CC1=C(N=CN1)CSCCNC(=NC)NC(=O)N	GWWANUFLANSTTA-UHFFFAOYSA-N	No	0.1	270.126	0
161814	1-Methyl-trh			C17H24N6O4	CN1C=C(N=C1)CC(C(=O)N2CCCC2C(=O)NC(=O)C3CCC(=O)N3)N	PBGMJEFISXYLCY-AVGNSLFASA-N	No	-2.2	376.186	0
27304	OXIDRONIC ACID	D05296		CH6O7P2	C(O)(P(=O)(O)O)P(=O)(O)O	HJZKOAYDRQLPME-UHFFFAOYSA-N	No	-3.9	191.959	0
182678	Semiglabrin			C23H20O6	CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C	XTIQPKJOGKMOSY-FCEUIQTBSA-N	No	3.3	392.126	0
452029	AZddU (threo)			C9H11N5O4	C1C(C(OC1N2C=CC(=O)NC2=O)CO)N=[N+]=[N-]	ZSNNBSPEFVIUDS-ATRFCDNQSA-N	No	-0.3	253.081	0
197833	Plutonium citrate			C6H5O7Pu-3	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Pu]	PJJIYBFPKSYXAP-UHFFFAOYSA-K	Yes	NA	433.068	-3
52194	Indecainide hydrochloride	D04521		C20H25ClN2O	CC(C)NCCCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)N.Cl	NXNSCUZKMVYAJQ-UHFFFAOYSA-N	Yes	NA	344.166	0
68576	Estradiol-3-glucoside			C24H34O7	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O	NBTNMFAIKGGNJL-UHFFFAOYSA-N	No	0.9	434.23	0
258534	8-Hydroxyquinoline glucuronide			C15H15NO7	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O)N=CC=C2	DPEGQJDYRIQRHI-UHFFFAOYSA-N	No	0.3	321.085	0
439540	Z-Gly-Pro-OH	C01632		C15H18N2O5	C1CC(N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O	ZTUKZKYDJMGJDC-LBPRGKRZSA-N	No	0.7	306.122	0
193633	2-Toluoyl choline			C13H20INO2	CC1=CC=CC=C1C(=O)OCC[N+](C)(C)C.[I-]	NVLXSBKBVKDYQG-UHFFFAOYSA-M	Yes	NA	349.054	0
119305	Hypocrellin			C30H26O10	CC(=O)C1C2=C(C(=C3C(=O)C=C(C4=C5C(=CC(=O)C6=C(C(=C(CC1(C)O)C(=C56)C2=C43)OC)O)OC)OC)O)OC	VANSZAOQCMTTPB-SETSBSEESA-N	No	4	546.153	0
38329	Iodotrimethylammonium			C4H11IN+	C[N+](C)(C)CI	IHYUSIMWXXUFAR-UHFFFAOYSA-N	No	1	199.994	1
76223	Silver trifluoromethanesulfonate			CAgF3O3S	C(F)(F)(F)S(=O)(=O)[O-].[Ag+]	QRUBYZBWAOOHSV-UHFFFAOYSA-M	Yes	NA	255.857	0
146150	Ofloxacin O-glucuronide			C24H28FN3O10	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O	GACUZKDACXKMSN-JSQDKGSLSA-N	No	-2.5	537.176	0
360682	CHEMBL18155			C27H27N9O6	C1=CC=C(C(=C1)C(=O)NCCCC(C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O	NYQPLPNEESYGNO-UHFFFAOYSA-N	No	-0.6	573.208	0
32064	Dihydroxyethyldithiocarbamate			C5H11NO2S2	C(CO)N(CCO)C(=S)S	PCBLZWZCGNKODY-UHFFFAOYSA-N	No	-0.5	181.023	0
26436	Felbinac ethyl	D01841		C16H16O2	CCOC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2	NPPJLSILDPVHCM-UHFFFAOYSA-N	No	3.9	240.115	0
92344	Bis(2-propylheptyl) phthalate			C28H46O4	CCCCCC(CCC)COC(=O)C1=CC=CC=C1C(=O)OCC(CCC)CCCCC	MTYUOIVEVPTXFX-UHFFFAOYSA-N	No	9.6	446.34	0
131942	Skf 104976			C31H50O3	CC(C)CCCC(C)C1C=CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)CC(=O)O	AUNLCWKHCZCMHW-ZFNHRJSZSA-N	No	7.9	470.376	0
152811	FENP			C22H31FO2	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C1C(=O)CF)C	XVMNSRXVKUOGOY-PPBDDGJCSA-N	No	4.8	346.231	0
91453	hecogenin	C08902		C27H42O4	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	QOLRLLFJMZLYQJ-LOBDNJQFSA-N	No	4.8	430.308	0
130636	CHEMBL3349548			C25H29NO2S	CC12CCC3C(C1CCC2=O)C(CC4=CC(=O)C=CC34C)SC5=CC=C(C=C5)N	LJFZXLQZUJKMRI-RGJWXQDMSA-N	No	4.3	407.192	0
216453	253863-00-2			C22H21Cl2N5O	C1CN(C(=O)CN1CC2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC(=CC=C4)Cl.Cl	YNBSQYGTJLIPJS-UHFFFAOYSA-N	Yes	NA	441.112	0
130198	Cgs-22989			C18H26N6O4	C1CCC(=CC1)CCNC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	SLUGAKUMOFIJEH-LSCFUAHRSA-N	No	1.3	390.202	0
171168	Angiotensin pentapeptide			C35H45N7O7	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)N	UCHGVQMTIJAUOM-RSGBUPOYSA-N	No	-0.1	675.338	0
162305	Aloenin			C19H22O10	CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O	KFJNVVJUICKJEQ-LQDZTQBFSA-N	No	0	410.121	0
157838	UNII-9Z74BD3QPP	D03803		C18H13F3N2O3S	C1=CC=C2C(=C1)C(=CN2CC(=O)O)CC3=NC4=C(C(=CC(=C4S3)F)F)F.O	DLZGQGBHYCAKQA-UHFFFAOYSA-N	Yes	NA	394.06	0
150709	UNII-53N75P67NW			C33H30O16	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)O	JXTPWYSSFFOISU-BMSWWXRLSA-N	No	2.4	682.153	0
17648	Thiocolchicine			C22H25NO5S	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC	CMEGANPVAXDBPL-INIZCTEOSA-N	No	1.8	415.145	0
148254	136040-01-2			C9H11N5O2S	C1=NC2=C(N1)C(=NC=N2)SCCC(C(=O)O)N	ZIJLTJOOMWRTOD-YFKPBYRVSA-N	No	-2.6	253.063	0
497300	1-Stearoyl-sn-glycero-3-phosphocholine			C26H55NO7P+	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O	IHNKQIMGVNPMTC-RUZDIDTESA-O	No	6.7	524.372	1
153978	157126-18-6			C16H19O7PS	C1=CC=C(C=C1)OC2=CC=CC(=C2)CCCC(P(=O)(O)O)S(=O)(=O)O	RCGCZPXSRLLKCK-INIZCTEOSA-N	No	1.6	386.059	0
164065	3-Pentenoic acid,2-amino-5-phosphono-, (3Z)-			C5H10NO5P	C(C=CC(C(=O)O)N)P(=O)(O)O	TUMOUMLCWZEIRK-UHFFFAOYSA-N	No	-4.7	195.03	0
158434	Flumipropyn	C10993		C18H15ClFNO3	CC(C#C)OC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl	ONNQFZOZHDEENE-UHFFFAOYSA-N	No	3.7	347.072	0
122238	79821-50-4			C20H30O6	CCCCCC(C=CC1C(CC2C1C(=O)C(=CCCCC(=O)O)O2)O)O	ZHIHHYNLWRXTTN-BBHOWBALSA-N	No	2.4	366.204	0
497179	PHYSALIN D			C28H32O11	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C	DUGJJSWZRHBJJK-KAAXSLESSA-N	No	-0.8	544.194	0
93049	Acetyl-16-gitoxine			C43H66O15	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC(=O)C)O)C)C)C)C)O)O	NEBPBFLVSYFRQE-UHFFFAOYSA-N	No	2.1	822.44	0
197641	AC1L53RS			C53H86O22	CC1C(C(C(C(O1)OC2COC(C(C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)O)O)O	BKDSZIZBAIJBKZ-RVLZDLSUSA-N	No	-0.6	1074.561	0
207124	Homocystamine dihydrochloride			C6H18Cl2N2S2	C(CN)CSSCCCN.Cl.Cl	UBGCDCQBNHPNME-UHFFFAOYSA-N	Yes	NA	252.029	0
99991	Mimimycin			C42H55NO17	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)O)N(C)C)O	VJRAUFKOOPNFIQ-UHFFFAOYSA-N	No	3	845.347	0
67385	16alpha-Iodo-11beta-methoxy-17beta-estradiol			C19H25IO3	CC12CC(C3C(C1CC(C2O)I)CCC4=C3C=CC(=C4)O)OC	ZKXIUQUNJAKYCW-RUOITVIXSA-N	No	3.9	428.085	0
163568	PD 112488			C12H15N5	CCC1=NC2=C(C3=NC(=CN13)C)N(N=C2C)C	GWSPWPBQMVSEET-UHFFFAOYSA-N	No	2.5	229.133	0
264268	Pristimerin			C30H40O4	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O	JFACETXYABVHFD-UHFFFAOYSA-N	No	6.3	464.293	0
26096	Difluorodioxouranium			F2H2O2U	O=[U]=O.F.F	RXWCTKVOMOOHCV-UHFFFAOYSA-N	Yes	NA	310.053	0
161780	UNII-CKS1YQ9W1J			AuH4Na3O8S4	O.O.[O-]S(=O)(=S)[O-].[O-]S(=O)(=S)[O-].[Na+].[Na+].[Na+].[Au+]	KZNBHWLDPGWJMM-UHFFFAOYSA-J	Yes	NA	525.815	0
81695	2,6-Diaminopurine sulfate			C5H8N6O4S	C1=NC2=C(N1)C(=NC(=N2)N)N.OS(=O)(=O)O	KYYLASPNTMEZTB-UHFFFAOYSA-N	Yes	NA	248.033	0
161641	2-oxopropane-1-sulfonate			C3H5O4S-	CC(=O)CS(=O)(=O)[O-]	ZYKVCFGIFGTEPR-UHFFFAOYSA-M	No	-1.2	136.991	-1
73960	1118-89-4			C9H18ClNO4	CCOC(=O)CCC(C(=O)OCC)N.Cl	WSEQLMQNPBNMSL-FJXQXJEOSA-N	Yes	NA	239.092	0
124653	91523-05-6			C22H28O5	CC1CC2C3CCC(C3(CC(=O)C2C4(C1=CC(=O)C=C4)C)C)(C(=O)CO)O	SVYCRJXQZUCUND-PQXSVQADSA-N	No	1.8	372.194	0
128496	Agr-529			C14H21ClN6O5	C1=NC2=C(C(=N1)NCCCC(=O)N)N=CN2C3C(C(C(O3)CO)O)O.Cl	ANKQVAAKIRTOAJ-ZIDHJXBMSA-N	Yes	NA	388.126	0
3384	Fluoromethalone			C22H29FO4	CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O	FAOZLTXFLGPHNG-UHFFFAOYSA-N	No	2	376.205	0
61561	Chromedol			CrHO5S	[OH-].[O-]S(=O)(=O)[O-].[Cr+3]	DSHWASKZZBZKOE-UHFFFAOYSA-K	Yes	NA	164.895	0
159984	25034-86-0			C13H16O2	CC(=C)C(=O)OC.C=CC1=CC=CC=C1	ADFPJHOAARPYLP-UHFFFAOYSA-N	Yes	NA	204.115	0
135895	87198-89-8			C28H23FN2O9S	C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=C(C=C4)CCC(=O)ON5C(=O)CCC5=O.[O-]S(=O)(=O)F	IIEBYJYWJZASMK-UHFFFAOYSA-M	Yes	NA	582.111	0
202234	Galle-donau			C27H25NO4	CC1=CC=C(C=C1)C(C)OC(=O)C2=CN=CC=C2.C1=CC=C2C(=C1)C=CC=C2CC(=O)O	LBHVOYUTVPQHNS-UHFFFAOYSA-N	Yes	NA	427.178	0
65878	Fosopamine			C9H14NO5P	CNCCC1=CC(=C(C=C1)OP(=O)(O)O)O	WHEGQKBWPSOMHG-UHFFFAOYSA-N	No	-2.5	247.061	0
170796	UNII-9PW83L45JI			C19H32O3	CC12CCC3C(C1CCC2O)CC(C4C3(CCC(C4)O)C)O	OFAZPSYXUKIJIK-JGRZZSDMSA-N	No	2.8	308.235	0
125126	PPHP			C11H14O2	C1=CC=C(C=C1)C=CCCCOO	MQSMIOKTOYAPHO-UHFFFAOYSA-N	No	2.5	178.099	0
164147	Org-31806			C30H39NO2	CC1CC2=CC(=O)CCC2=C3C1C4CCC5(C4(CC3C6=CC=C(C=C6)N(C)C)C)CCCO5	WFPOBMHQGIPWFB-GCLUAJDJSA-N	No	4.5	445.298	0
123700	ZK-91296			C23H22N2O4	CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC=C3OCC4=CC=CC=C4	WFPXOWCKXUEKCA-UHFFFAOYSA-N	No	4	390.158	0
115325	4-Bromo-A-23187			C29H36BrN3O6	CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(C(=C(C=C5O4)Br)NC)C(=O)O	LDXQFZZGVTWFCF-DWUXPROESA-N	No	6.6	601.179	0
345501	Deoxypodophyllotoxin	C10556		C22H22O7	COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O	ZGLXUQQMLLIKAN-SVIJTADQSA-N	No	3.1	398.137	0
308142	Aclacinomycin B			C42H51NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O	RQHZAASWYUEYCJ-RVDHOICPSA-N	No	3.8	809.326	0
130001	4-Thiazolidinone,5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-3-methyl-			C19H27NO2S	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)N(CS2)C	IXCMEASJCGKKQS-UHFFFAOYSA-N	No	5.4	333.176	0
100257	Fangchinoline			C37H40N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC	IIQSJHUEZBTSAT-URLMMPGGSA-N	No	6.1	608.289	0
444051	TLK117			C23H27N3O6S	C1=CC=C(C=C1)CSCC(C(=O)NC(C2=CC=CC=C2)C(=O)O)NC(=O)CCC(C(=O)O)N	ZPSKWMFLCHMEOY-CMKODMSKSA-N	No	-0.9	473.162	0
124962	63014-08-4			C40H61N15O15	CCC(C)C(C(=O)NC(C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	WEAKOQKTQAUHGL-WCEVMLKJSA-N	No	-3	991.447	0
153986	L-738167			C25H34N6O6S	CC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)C2=NN3CCCN(C(=O)C3=C2)CCC4CCNCC4)C(=O)O	YLFFZEQHDMFOEC-NRFANRHFSA-N	No	-1.3	546.226	0
1411	11-nor-8-Tetrahydrocannabinol-9-carboxylic acid			C21H28O4	CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C(=O)O)C(=C1)O	OGXXAQFMAFTSRU-UHFFFAOYSA-N	No	5.1	344.199	0
159947	1-Hexanol, aluminum salt			C18H39AlO3	CCCCCC[O-].CCCCCC[O-].CCCCCC[O-].[Al+3]	QFCVQKSWGFVMTB-UHFFFAOYSA-N	Yes	NA	330.271	0
119192	Meclinertant			C32H31ClN4O5	COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O	DYLJVOXRWLXDIG-UHFFFAOYSA-N	No	5.8	586.198	0
131886	2-Ppga			C10H22N2O	CCCC(CCC)CNCC(=O)N	SEGXWTVJJCMVKO-UHFFFAOYSA-N	No	1.9	186.173	0
131717	Cgs 22652			C22H29ClN2O4S	C1=CC(=CN=C1)CCCC(CCCCNS(=O)(=O)C2=CC=C(C=C2)Cl)CCC(=O)O	ISMHAZMNDUAHLK-UHFFFAOYSA-N	No	4.9	452.154	0
128782	105098-65-5			C30H46I2N2O2	CC1CC[N+](CC1)(C)CC(C2=CC=C(C=C2)C3=CC=C(C=C3)C(C[N+]4(CCC(CC4)C)C)O)O.[I-].[I-]	XWBHHHNTKSWNRM-UHFFFAOYSA-L	Yes	NA	720.165	0
107930	Ecopipam			C19H20ClNO	CN1CCC2=CC(=C(C=C2C3C1CCC4=CC=CC=C34)O)Cl	DMJWENQHWZZWDF-PKOBYXMFSA-N	No	4.4	313.123	0
61525	Hexafluoroacetone hydrate			C3H2F6O2	C(=O)(C(F)(F)F)C(F)(F)F.O	HEBNOKIGWWEWCN-UHFFFAOYSA-N	Yes	NA	183.996	0
134453	NISOXETINE HYDROCHLORIDE			C17H22ClNO2	CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC.Cl	LCEURBZEQJZUPV-UHFFFAOYSA-N	Yes	NA	307.134	0
129981	123495-11-4			C8H6N2O2S	C1COC2=NC3=C(C(=O)N21)SC=C3	BJAJDJDODCWPNS-UHFFFAOYSA-N	No	1.1	194.015	0
131941	Galnac-1-4-glcnac			C16H28N2O11	CC(=O)NC1C(C(C(OC1OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)O)O	PLJAKLUDUPBLGD-HFMMELOMSA-N	No	-5	424.169	0
340165	NSC-370147			C19H25N5O6S	CCOC(=O)NC1=NC(=C2C(=C1)NC(C(=N2)C3=CC=CC=C3)C)N.C(CS(=O)(=O)O)O	JEFPWOBULVSOTM-UHFFFAOYSA-N	Yes	NA	451.153	0
152307	H-Pro-Val-OH			C10H18N2O3	CC(C)C(C(=O)O)NC(=O)C1CCCN1	AWJGUZSYVIVZGP-YUMQZZPRSA-N	No	-2.9	214.132	0
165682	Sulfapral			C20H22N8O5S3	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N.COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N	APAZOAXUMLKXKS-UHFFFAOYSA-N	Yes	NA	550.088	0
129640	n-(2,6-dimethylphenyl)-1-azabicyclo[2.2.2]octane-3-carboxamide			C16H22N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CN3CCC2CC3	HCIRLKXASKPUHN-UHFFFAOYSA-N	No	2.4	258.173	0
171298	Substance P (4-11)			C46H67N11O10S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3	XVTHVTVZLLFSPI-YJPQGOKNSA-N	No	-0.1	965.479	0
131845	135017-85-5			C23H30N6O5	C1CCN(CC1)CC2=CC=C(O2)CNCCN3CCNC3=C(C#N)C#N.C(=CC(=O)O)C(=O)O	ULJCVCIVEVXIKD-UHFFFAOYSA-N	Yes	NA	470.228	0
128734	RU 42698			C29H35NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CCO)O)C5=CC=C(C=C5)N(C)C	ULLTWLWXPJPTQG-QYQUYBGJSA-N	No	2.5	445.262	0
127009	146494-40-8			C20H24O4	CC(C)(CO)C1CCC(CC1)C2=C(C3=CC=CC=C3C(=O)C2=O)O	OUTQNLQNBMLELC-UHFFFAOYSA-N	No	3.6	328.167	0
166740	12765-06-9			CaMgO6Si2	[O-][Si](=O)[O-].[O-][Si](=O)[O-].[Mg+2].[Ca+2]	NWXHSRDXUJENGJ-UHFFFAOYSA-N	Yes	NA	215.871	0
3056	Maxiflor			C26H32F2O7	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F	BOBLHFUVNSFZPJ-UHFFFAOYSA-N	No	3	494.212	0
124172	102649-78-5			C22H24ClNO2S	C1=CC=C(C=C1)CCCCCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl	YUXMTDYHFPRPLG-UHFFFAOYSA-N	No	6.5	401.122	0
156555	S-Benzoylcaptopril			C16H19NO4S	CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CCCC2C(=O)O	PZFBMHLQMFIRCU-YPMHNXCESA-N	No	2.1	321.103	0
127000	GSMS			C12H20O17S2	C(C1C(C(C(O1)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)OS(=O)(=O)O)O)O	FAMLQSCGIQGDPV-UHFFFAOYSA-N	No	-4.2	500.014	0
130730	Sdrnflrfamide			C47H72N16O12	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)N	XDWWLWMXAUKGDZ-DZCXQCEKSA-N	No	-6.8	1052.552	0
189851	Srih-cyclic-gaptltp			C56H69N11O10	CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)C(=N)CCC=O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC(=O)N)N)O	IZWCLVCOWIZCRL-YQYZUIJKSA-N	No	1.1	1055.523	0
152943	158930-17-7	D04264		C18H25N3O6	CNC1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N.C(CC(=O)O)C(=O)O.O	CUETXFMONOSVJA-KLQYNRQASA-N	Yes	NA	379.174	0
22543	PROTOPINE HYDROCHLORIDE			C20H20ClNO5	CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3.Cl	NWNVDSJZGYDVQW-UHFFFAOYSA-N	Yes	NA	389.103	0
2859	7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol			C6H10O5	C1(C(C(C2C(C1O)O2)O)O)O	ZHMWOVGZCINIHW-UHFFFAOYSA-N	No	-2.7	162.053	0
185384	Teleocidin B-1	C05150		C28H41N3O2	CC(C)C1C(=O)NC(CC2=CNC3=C4C(=CC(=C23)N1C)C(CCC4(C)C=C)(C)C(C)C)CO	PEYTUVXFLCCGCC-VCJXGGRGSA-N	No	6.5	451.32	0
122115	RSD-921			C21H28N2OS	CN(C1CCCCC1N2CCCC2)C(=O)CC3=C4C=CSC4=CC=C3	SYHJZCCNQDFHJQ-RTBURBONSA-N	No	4.2	356.192	0
129970	SL-83.0912			C21H23Cl2N3O2	CCCN(CC(C)O)C(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl	ZWRBGDPZICKXOC-UHFFFAOYSA-N	No	4.8	419.117	0
167720	4,6-O-Ethylidene-D-glucopyranose			C8H14O6	CC1OCC2C(O1)C(C(C(O2)O)O)O	VZPBLPQAMPVTFO-DBVAJOADSA-N	No	-1.8	206.079	0
168971	beta-Solamarine			C45H73NO15	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	MBWUSSKCCUMJHO-SXCAMOPPSA-N	No	1.1	867.498	0
442830	66791-77-3	C10543		C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-NYYYOYJKSA-N	No	-1.4	742.268	0
16941	beta-Methylcholine chloride			C6H16ClNO	CC(C[N+](C)(C)C)O.[Cl-]	RUUHDEGJEGHQKL-UHFFFAOYSA-M	Yes	NA	153.092	0
134196	NSC 350386			C17H19N5O2	CCOC(=O)NC1=NC(=C2C(=C1)NC(C(=N2)C3=CC=CC=C3)C)N	XXBDOTXPQDVHIP-UHFFFAOYSA-N	No	2.4	325.154	0
124205	103294-47-9			C13H14N2	C1CC(C2=CC=CC=C2C1)N3C=CN=C3	RUKUDYPTXIUUKQ-UHFFFAOYSA-N	No	2.4	198.116	0
164445	Chx-A'			C26H34N4O10S	C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)N=C=S)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	QZVREUUCWLULJM-MCOCGALXSA-N	No	-3.8	594.2	0
133396	80177-51-1			C23H31NO6	CC12CCC3C(C1CC(C2[NH2+]C)O)CCC4=C3C=CC(=C4)O.C(=CC(=O)[O-])C(=O)O	UDCGSEPMGRJOAG-XKROUWKBSA-N	Yes	NA	417.215	0
418745	1H-imidazo[4,5-c]pyridin-4-amine			C6H6N4	C1=CN=C(C2=C1NC=N2)N	UHUHBFMZVCOEOV-UHFFFAOYSA-N	No	0.1	134.059	0
469655	Kaurenoic acid			C20H30O2	CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O	NIKHGUQULKYIGE-YOSWYUEISA-N	No	5.4	302.225	0
446475	N2-(Carboxyethyl)-L-arginine	C06655		C9H18N4O4	C(CC(C(=O)O)NCCC(=O)O)CN=C(N)N	OHWCFZJEIHZWMN-LURJTMIESA-N	No	-4.2	246.133	0
129199	N-(3-Fluoropropyl)spiroperidol			C26H31F2N3O2	C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCCF)CCCC(=O)C4=CC=C(C=C4)F	ZTBJFYRPVFYXKB-UHFFFAOYSA-N	No	3.9	455.238	0
296119	Daucosterol		HMDB0033949	C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-UHFFFAOYSA-N	No	7.7	576.439	0
88878	Isoquinoline hydrochloride			C9H8ClN	C1=CC=C2C=NC=CC2=C1.Cl	IYRMNDOLPONSCJ-UHFFFAOYSA-N	Yes	NA	165.035	0
89603	2-Hydroxyethyl myristate			C16H32O3	CCCCCCCCCCCCCC(=O)OCCO	ABFWOTZXBYVPIF-UHFFFAOYSA-N	No	5.7	272.235	0
132897	6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((2,4,5-trimethoxyphenyl)methyl)-, hydrochloride			C19H24ClNO5	COC1=CC(=C(C=C1CC2C3=CC(=C(C=C3CCN2)O)O)OC)OC.Cl	RAWZMAIHHVRUHU-UHFFFAOYSA-N	Yes	NA	381.134	0
163142	3-Phenoxy-N-methylmorphinan			C23H27NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC5=CC=CC=C5	PWLXGNOVURURNQ-XLSWHLDHSA-N	No	5	333.209	0
443055	EPIBRASSINOLIDE	C11049	HMDB0034081	C28H48O6	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O	IXVMHGVQKLDRKH-QHBHMFGVSA-N	No	4.8	480.345	0
145904	ORPHENADRINE CITRATE, ASPIRIN, AND CAFFEINE			C41H49N5O14	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C.CC(=O)OC1=CC=CC=C1C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	PQOVMKOIORHXFP-UHFFFAOYSA-N	Yes	NA	835.328	0
124311	4-Azido-7-phenylpyrazolo-(1,5a)-1,3,5-triazine			C11H7N7	C1=CC=C(C=C1)C2=NN3C(=C2)N=CN=C3N=[N+]=[N-]	RUWSENLDRHPJHT-UHFFFAOYSA-N	No	3	237.076	0
125136	BRN 0731817			C17H24N3O9P	CCCC(=O)NC1=NC(=O)N(C=C1)C2C(C3C(O2)COP(=O)(O3)O)OC(=O)CCC	IPICHPMWYGQEKH-HMTTWLPMSA-N	No	-0.9	445.125	0
129247	120716-81-6			C37H57N3O7S	CCCCC(C(=O)NC(CC(C(CN1CCOCC1)O)O)C2CCCCC2)NC(=O)C(CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)CC	KWZQSSZGRAYHPC-JVYWTFSOSA-N	No	4.9	687.392	0
135757	24-Iseceo			C27H46OSe	CC(C)[Se]CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	FBTFFJXGORUMDR-DPAQBDIFSA-N	No	NA	466.271	0
261790	SOLAMARIN, BETA			C45H73NO15	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	MBWUSSKCCUMJHO-GZRKDDAFSA-N	No	1.1	867.498	0
65898	Romergoline			C20H22N4O2	CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CN5CC(=O)NC(=O)C5	RJCXNCSJGRUWRW-SJKOYZFVSA-N	No	1.8	350.174	0
8830	DIBUTYL SUCCINATE	C19143		C12H22O4	CCCCOC(=O)CCC(=O)OCCCC	YUXIBTJKHLUKBD-UHFFFAOYSA-N	No	2.9	230.152	0
132357	BAHDS			C12H28N2S2	CCCCC(CSSCC(CCCC)N)N	RZBYAJLLZSNUFB-RYUDHWBXSA-N	No	2.7	264.169	0
18174	Cobaltous thiocyanate			C2CoN2S2	C(#N)[S-].C(#N)[S-].[Co+2]	INDBQWVYFLTCFF-UHFFFAOYSA-L	Yes	NA	174.883	0
127864	PA Autoinducer	C11840		C16H27NO4	CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O	PHSRRHGYXQCRPU-UHFFFAOYSA-N	No	4.1	297.194	0
115090	E-1008			C12H11FN2O3	CC1CC2(C3=C(O1)C=CC(=C3)F)C(=O)NC(=O)N2	SEAQTHCVAGBRFY-UHFFFAOYSA-N	No	1.1	250.075	0
40736	Nile Blue A perchlorate			C20H20ClN3O5	CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[O-]Cl(=O)(=O)=O	OUAWJLNOTQAOHL-UHFFFAOYSA-N	Yes	NA	417.109	0
68982	Carbonotrithioic acid			CH2S3	C(=S)(S)S	HIZCIEIDIFGZSS-UHFFFAOYSA-N	No	1.5	109.932	0
359408	AC1Q5VJI			C21H24N2O6	C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O.C1=CC=C(C=C1)CC(=O)O	RUKFOASKJPYUMU-UHFFFAOYSA-N	Yes	NA	400.163	0
131678	Nevanimibe hydrochloride			C27H40ClN3O	CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC2(CCCC2)C3=CC=C(C=C3)N(C)C.Cl	SDOOGTHIDFZUNM-UHFFFAOYSA-N	Yes	NA	457.286	0
3099	19698-29-4			C35H69O8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC	PORPENFLTBBHSG-UHFFFAOYSA-N	No	12.9	648.473	0
31306	picrotoxinin		HMDB0240274	C15H16O6	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C	PIMZUZSSNYHVCU-LJGWEWMTSA-N	No	0.5	292.095	0
122010	4-Apsob			C24H28O8S	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCS(=O)(=O)C2=CC=C(C=C2)C(=O)CCC(=O)O	ZAKKEARLDPTRLX-UHFFFAOYSA-N	No	3.5	476.15	0
126658	Human growth hormone (32-38)			C39H60N8O13	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)N	WMWHODTXFBEBAR-DXFYCEEJSA-N	No	-5.2	848.428	0
153988	BMS-181885			C25H28N6O3	CC1=C(C(=O)C1=O)NC2=CC3=C(C=C2)NC=C3CCCN4CCN(CC4)C5=NC=NC=C5OC	HCXROGVQIBVJTA-UHFFFAOYSA-N	No	2.7	460.222	0
75977	Himic anhydride			C9H8O3	C1C2C=CC1C3C2C(=O)OC3=O	KNDQHSIWLOJIGP-CYDAGYADSA-N	No	0.7	164.047	0
203091	UNII-B4F1LZV8HZ			Cl3H12O6Tb	O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Tb+3]	ULJUVCOAZNLCJZ-UHFFFAOYSA-K	Yes	NA	371.895	0
389286	NSC685096			C27H49N3O5	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O	HQHQCEKUGWOYPS-UHFFFAOYSA-N	No	7.1	495.367	0
123732	D-Ribose 1-phosphate			C5H11O8P	C(C1C(C(C(O1)OP(=O)(O)O)O)O)O	YXJDFQJKERBOBM-SOOFDHNKSA-N	No	-3.1	230.019	0
195673	Phenylalanyl-prolyl-boroarginine			C19H31BN6O4	B(C(CCCN=C(N)N)N1CCCC1C(=O)NC(=O)C(CC2=CC=CC=C2)N)(O)O	JYVOMTYLQGTUPQ-PMPSAXMXSA-N	No	NA	418.25	0
68974	Ethylamine hydrobromide			C2H8BrN	CCN.Br	PNZDZRMOBIIQTC-UHFFFAOYSA-N	Yes	NA	124.984	0
132416	delta(3)-Cefotiam			C18H23N9O4S3	CN(C)CCN1C(=NN=N1)SCC2=CSC3C(C(=O)N3C2C(=O)O)NC(=O)CC4=CSC(=N4)N	DTZXOJSIJQTTJR-UHFFFAOYSA-N	No	-3	525.104	0
21087	Noxiptiline			C19H22N2O	CN(C)CCON=C1C2=CC=CC=C2CCC3=CC=CC=C31	GPTURHKXTUDRPC-UHFFFAOYSA-N	No	4.3	294.173	0
160347	L 739428			C18H30ClN3O5S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(CCNC)O)C(=O)O)C(C)O.Cl	LXENODIMLBPDAW-LSIHVOJYSA-N	Yes	NA	435.159	0
161508	Americium trinitrate			AmN3O9-3	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Am]	NIYOQRBCYVLQML-UHFFFAOYSA-N	Yes	NA	429.025	-3
162666	Calurin			C10H12N2O5	CC(=O)OC1=CC=CC=C1C(=O)O.C(=O)(N)N	NZZLTKHBCHMMOJ-UHFFFAOYSA-N	Yes	NA	240.075	0
1231	2-(6-(4-Chlorophenoxy)hexyl)oxirane-2-carboxylic acid			C15H19ClO4	C1C(O1)(CCCCCCOC2=CC=C(C=C2)Cl)C(=O)O	NWSIRTXVYBEURF-UHFFFAOYSA-N	No	3.6	298.097	0
439035	XR 5944			C34H34N8O2	CC1=CC=CC2=NC3=CC=CC(=C3N=C12)C(=O)NCCNCCNCCNC(=O)C4=C5C(=CC=C4)N=C6C=CC=C(C6=N5)C	SFOADSRLCHRTKT-UHFFFAOYSA-N	No	3.5	586.28	0
123716	CH-38083			C18H24ClNO3	C1CC2CN3CCC4=CC5=C(C=C4C3CC2CC1O)OCO5.Cl	MSHVJMFWPHDENI-AFHKOZSWSA-N	Yes	NA	337.144	0
9434	Hexafluorenium bromide	D04435		C36H42Br2N2	C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]	WDEFPRUEZRUYNW-UHFFFAOYSA-L	Yes	NA	662.169	0
164471	5-(Saenta-x8)fluorescein			C46H44N8O12S	C1=CC(=CC=C1CNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CSCCNC(=O)CCCCCNC(=O)C5=CC6=C(C=C5)C7(C8=C(C=C(C=C8)O)OC9=C7C=CC(=C9)O)OC6=O)O)O)[N+](=O)[O-]	CPYCKNMORRXMPZ-BDWBDYAHSA-N	No	3.7	932.28	0
166951	13962-05-5			C25H47NO4	CCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	IPOLTUVFXFHAHI-UHFFFAOYSA-N	No	7.9	425.351	0
8915	Decylammonium chloride			C10H24ClN	CCCCCCCCCC[NH3+].[Cl-]	RMKNCYHVESPYFD-UHFFFAOYSA-N	Yes	NA	193.16	0
129045	105523-24-8			C16H15ClN2O2	CC1=CN=CN1CC2=CC3=C(C=C2)C=C(C=C3)C(=O)O.Cl	KLDNVNXYVILYFF-UHFFFAOYSA-N	Yes	NA	302.082	0
123893	Mdl 12330A			C23H36N2	C1CCCCCC(=NCCCCC1)NC2CCCC2C3=CC=CC=C3	RTRIXVOSRYRSBP-FGZHOGPDSA-N	No	6.1	340.288	0
162682	4-Trimethylammoniumantipyrine			C14H20IN3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)[N+](C)(C)C.[I-]	UAMIPRJZLXOYHC-UHFFFAOYSA-M	Yes	NA	373.065	0
99878	SPORIDESMIN B			C18H20ClN3O5S2	CC12C(=O)N3C4C(CC3(C(=O)N1C)SS2)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O	HCAHETRFJITQNU-UHFFFAOYSA-N	No	1.2	457.053	0
2611	Floridin			C19H18N3O4S2+	C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=CC=C4	CZTQZXZIADLWOZ-UHFFFAOYSA-O	No	1.2	416.074	1
77619	1-Phenylpiperazine dihydrochloride			C10H16Cl2N2	C1CN(CCN1)C2=CC=CC=C2.Cl.Cl	CUTPTQNQXVVRDB-UHFFFAOYSA-N	Yes	NA	234.069	0
255983	Solasonine			C45H73NO16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	QCTMYNGDIBTNSK-QOYYGLBOSA-N	No	1.1	883.493	0
125767	DACHP			C38H42N4O8	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)OC(=O)C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)OC(=O)C	QHMIEWWCNLMBMZ-UHFFFAOYSA-N	No	3.3	682.3	0
355750	4-Piperidinone, 3,5-bis(phenylmethylene)-			C19H17NO	C1C(=CC2=CC=CC=C2)C(=O)C(=CC3=CC=CC=C3)CN1	KPVTZSGWKGUMLH-UHFFFAOYSA-N	No	3.2	275.131	0
13138	TRIBUTYLPHOSPHINE OXIDE			C12H27OP	CCCCP(=O)(CCCC)CCCC	MNZAKDODWSQONA-UHFFFAOYSA-N	No	3.1	218.18	0
128978	YM-21095			C37H49N9O5S	CN1C(=NN=N1)SCC(C(CC2CCCCC2)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC5=CC=CC=C54)CC(=O)N6CCOCC6)O	RWKUHCPMOHGXNC-UHFFFAOYSA-N	No	4	731.358	0
77742	4104-43-2			C9H14ClN	CNCCC1=CC=CC=C1.Cl	WIBADEXUNPVVIP-UHFFFAOYSA-N	Yes	NA	171.081	0
16939	Nile blue			C20H20N3O+	CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC	YQSIDWSTCJNDPD-UHFFFAOYSA-O	No	2.7	318.161	1
195232	H21854			C37H56N2O5S	CCCC(C(=O)NC(CC1CCCCC1)C(CC(C)CS(=O)(=O)C(C)C)O)NC(=O)C(CC2=CC=CC=C2)CC3=CC=CC=C3	NVRDSEWNJXFSGD-UMZFBTNNSA-N	No	7.9	640.391	0
53388	Rimcazole dihydrochloride	D02684		C21H29Cl2N3	CC1CN(CC(N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42.Cl.Cl	ZWHRZGHGYMUSRM-VWDRLOGHSA-N	Yes	NA	393.174	0
454133	Hmd-cytosine			C8H11N3O4	C1C(OC(O1)CO)N2C=CC(=NC2=O)N	RXRGZNYSEHTMHC-NKWVEPMBSA-N	No	-1.7	213.075	0
27324	2,6-Toluenediamine dihydrochloride			C7H12Cl2N2	CC1=C(C=CC=C1N)N.Cl.Cl	LXIJUYQULXUMDO-UHFFFAOYSA-N	Yes	NA	194.038	0
134356	Orf 13811			C20H34O5	CC(CCCC1(C2CCC(O2)(CO1)CC(=O)O)C)C(CC=C(C)C)O	WOPYURXQWMHYFG-UHFFFAOYSA-N	No	3.1	354.241	0
426607	Dichloro(1,2-diaminocyclohexane)platinum(II)			C6H12Cl2N2Pt	C1CCC(C(C1)[NH-])[NH-].Cl[Pt+2]Cl	UUERTZXRKZEANK-UHFFFAOYSA-L	Yes	NA	377.003	0
16016	Orange G			C16H12N2O7S2	C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O	MPVDXIMFBOLMNW-UHFFFAOYSA-N	No	2.1	408.009	0
73038	Methylthymol blue			C37H44N2O13S	CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)CN(CC(=O)O)CC(=O)O)O)C(C)C)C(C)C)O)CN(CC(=O)O)CC(=O)O	KIHCHVIVBXSLBU-UHFFFAOYSA-N	No	-0.3	756.256	0
281775	6,7-dihydro-5h-dibenzo[a,c][7]annulen-5-one			C15H12O	C1CC(=O)C2=CC=CC=C2C3=CC=CC=C31	ORJNLUXHBUSOKL-UHFFFAOYSA-N	No	3.3	208.089	0
132694	OSW 1			C47H68O15	CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)O	MPXTYZZFIJTPPA-JOQRFCRPSA-N	No	4.3	872.456	0
131201	THCC			C30H46O3	CCCCCCC1CC(C1)C(=O)OC2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C	POXFJRQAAPDUAC-IRWJKHRASA-N	No	7.9	454.345	0
124703	6-Smdp			C37H66N4O12	CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)O)NC(=O)C)OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)O)O	YGIZBPAKZVZJTK-DPBOHRDYSA-N	No	4.7	758.468	0
164378	Atx 70			C62H85GaN6O12	[H+].[H+].[H+].CCCCCCCCCCOC(C)C1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)C(C)OCCCCCCCCCC)[N-]4)C)CCC(=O)NC(CC(=O)[O-])C(=O)[O-])CCC(=O)NC(CC(=O)[O-])C(=O)[O-])C)C.[Ga+3]	WPEFUMGLIZEXIR-UHFFFAOYSA-K	Yes	NA	1174.548	0
132550	Ethanaminium,2-[[[(13Z)-13-docosen-1-yloxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, innersalt			C27H57NO4P+	CCCCCCCCC=CCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C	KCRSJPCXPQESIU-UHFFFAOYSA-O	No	9.1	490.403	1
71346	BINOSPIRONE MESYLATE	D03121		C21H30N2O7S	CS(=O)(=O)O.C1CCC2(C1)CC(=O)N(C(=O)C2)CCNCC3COC4=CC=CC=C4O3	JXBLEDCYKVWLJI-UHFFFAOYSA-N	Yes	NA	454.177	0
67376	17-Ethynyl-fes			C20H23FO2	CC12CCC3C(C1CC(C2(C#C)O)F)CCC4=C3C=CC(=C4)O	IFDRGXJMFGLUCN-NADOGSGZSA-N	No	3.7	314.168	0
164482	EU 11103			C16H21N3O4	CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C2=NC=C(N2C)[N+](=O)[O-])O	GFZQMNIRXLORBU-UHFFFAOYSA-N	No	3.3	319.153	0
77497	4-(4-Fluorophenyl)piperidin-4-ol			C11H14FNO	C1CNCCC1(C2=CC=C(C=C2)F)O	QXWRXWPNHLIZBV-UHFFFAOYSA-N	No	1.1	195.106	0
26040	Iron(0) pentacarbonyl			C5FeO5	C=O.C=O.C=O.C=O.C=O.[Fe]	FYOFOKCECDGJBF-UHFFFAOYSA-N	Yes	NA	195.91	0
190589	Org 6363			C14H18ClN	CNC1C2CC=CC1CC3=CC=CC=C23.Cl	YWMKOVCRBYHWMR-SPPVMEGGSA-N	Yes	NA	235.113	0
173613	GR 144053 trihydrochloride			C18H28ClN5O2	C1CN(CCC1N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)CC(=O)O.Cl	UFCPHZZPRPPDMC-UHFFFAOYSA-N	Yes	NA	381.193	0
196841	FR-122047			C23H25N3O3S	CN1CCN(CC1)C(=O)C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC	UBHKJRYGKOSQDJ-UHFFFAOYSA-N	No	3.8	423.162	0
432118	Aphidicolin glycinate			C22H37NO5	CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(COC(=O)CN)O)(C)CO)O	IOASYARYEYRREA-UHFFFAOYSA-N	No	2.2	395.267	0
64776	Glubionate calcium			C18H32CaO19	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2]	YPCRNBPOUVJVMU-LCGAVOCYSA-L	Yes	NA	592.116	0
176039	Leucomyosuppressin (lms)			C59H84N16O15	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C4CCC(=O)N4	RFZUUYLDHNDZQI-XOHVDFTBSA-N	No	-0.4	1256.63	0
195659	5-Aptgh			C31H47NO18	CC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCCCCN)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	GCVZZDQOXKDSMG-CKQLFCAESA-N	No	-0.6	721.279	0
134483	Ganglerone			C20H34ClNO3	CCN(CC)CC(C)C(C)OC(=O)C1=CC=C(C=C1)OCC(C)C.Cl	XVCRYGWPPJRQJP-UHFFFAOYSA-N	Yes	NA	371.223	0
7881	DIBUTYL PHOSPHATE			C8H19O4P	CCCCOP(=O)(O)OCCCC	JYFHYPJRHGVZDY-UHFFFAOYSA-N	No	1.5	210.102	0
320693	64372-71-0			C17H17N5O6S	C1=CC(=CC=C1CSC2=NC=NC3=C2C=NN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]	NSHWXIMQXLHUQU-UHFFFAOYSA-N	No	0.7	419.09	0
71044	N'-Benzoyl-N,N'-dimethylbenzohydrazide			C16H16N2O2	CN(C(=O)C1=CC=CC=C1)N(C)C(=O)C2=CC=CC=C2	PQEZHJRKUSZEBK-UHFFFAOYSA-N	No	2.7	268.121	0
26053	Aluminium nitrate			AlN3O9	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Al+3]	JLDSOYXADOWAKB-UHFFFAOYSA-N	Yes	NA	212.945	0
5776	Andiamine			C30H46Cl2N2O10	CN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCN(C)CCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl.Cl	GIOKUMNZQFCEPI-UHFFFAOYSA-N	Yes	NA	664.253	0
123943	Bala-nka (4-10)			C35H56N8O10S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CCNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N	CKNPSJOMUQBPLA-FMGAJUQSSA-N	No	-3.1	780.384	0
128627	CI 926			C18H26N4O2	CC1=CC(=CC=C1)N2CCN(CC2)CCCCN3C(=O)CNC3=O	SRAHKOZZGVIVTC-UHFFFAOYSA-N	No	1.8	330.206	0
124003	Men 10376			C57H68N12O10	CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CC(=O)O)N	QQHOFZNACVKNHK-SXVLBCBNSA-N	No	1.1	1080.518	0
126373	Btm-1042			C21H27Cl2N3OS	CN1CCN(CC1)CC2C(SC3=CC=CC=C3NC2=O)C4=CC=CC=C4.Cl.Cl	YRHGKQWXSOSAQX-KJHBKDRRSA-N	Yes	NA	439.125	0
8350	cinchonine			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-QHQSXHFQSA-N	No	2.7	294.173	0
194468	72818-36-1			C15H17N3	CC(C)C1=C(C2=CC=CC=C2N1)CN3C=CN=C3	NZXGMVRYQLENHC-UHFFFAOYSA-N	No	2.9	239.142	0
168847	16beta-OH-Dhea sulfate			C19H28O6S	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)OS(=O)(=O)O)C)O	UNURIUSTYBXRLV-HLUDHZFRSA-N	No	2.3	384.161	0
92809	octadec-11-en-9-ynoic acid			C18H30O2	CCCCCCC=CC#CCCCCCCCC(=O)O	VENIIVIRETXKSV-UHFFFAOYSA-N	No	6.6	278.225	0
6808	85-40-5		HMDB0033903	C8H9NO2	C1C=CCC2C1C(=O)NC2=O	CIFFBTOJCKSRJY-UHFFFAOYSA-N	No	0.2	151.063	0
84788	3-(Methylphosphinico)propionic acid			C4H9O4P	CP(=O)(CCC(=O)O)O	QXFUBAAEKCHBQY-UHFFFAOYSA-N	No	-1.6	152.024	0
130723	Jmv 236			C56H74N10O18S	CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CC(=O)OS(=O)(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(=O)C(CC(=O)O)NC(=O)OC(C)(C)C)NC(=O)C(CC4=CC=C(C=C4)O)N	NPHMIEWTAQTTCZ-JBNHEJHRSA-N	No	0.8	1206.49	0
126343	KCNU			C9H16ClN3O7	C(CCl)N(C(=O)NC(C(C=O)O)C(C(CO)O)O)N=O	IMJRVRXAQMLTQC-LXGUWJNJSA-N	No	-2.6	313.068	0
164928	Barium thiocyanate			C2BaN2S2	C(#N)[S-].C(#N)[S-].[Ba+2]	LKZCRGABYQYUFX-UHFFFAOYSA-L	Yes	NA	253.856	0
126174	MADHP			C25H34O6	CC1(OC(C2(O1)CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)OC)C	LWQQNBKTKLISOW-OMSFKJGZSA-N	No	3	430.236	0
65116	5-Bromo-4-chloro-3-indolyl acetate			C10H7BrClNO2	CC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl	WPWLFFMSSOAORQ-UHFFFAOYSA-N	No	3.1	286.935	0
21951	5714-80-7			C4H10ClNO2S	COC(=O)C(CS)N.Cl	WHOHXJZQBJXAKL-UHFFFAOYSA-N	Yes	NA	171.012	0
67313	Mafenide hydrochloride			C7H11ClN2O2S	C1=CC(=CC=C1CN)S(=O)(=O)N.Cl	SIACJRVYIPXFKS-UHFFFAOYSA-N	Yes	NA	222.023	0
128086	7-Methylcholic acid			C25H42O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)(C)O)O)C	YSLVYCWXAPPBIQ-HQQQGJIFSA-N	No	3.8	422.303	0
133437	1H-Purine-2,6-dione, 7-(2-aminoethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-			C16H19N5O2	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CC=CC=C3)CCN	RBFZLGAFXRJECP-UHFFFAOYSA-N	No	0.5	313.154	0
147077	Tyr-gly-phe-gly-gly			C24H29N5O7	C1=CC=C(C=C1)CC(C(=O)NCC(=O)NCC(=O)O)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	BGFPKYKDLYYTJH-OALUTQOASA-N	No	-3.2	499.207	0
134982	CHEMBL46595			C14H14N4O	CC1=C(N2C=CN=C(C2=N1)OCC3=CC=CC=C3)N	IFBTWYVUMXMJBS-UHFFFAOYSA-N	No	2.5	254.117	0
47952	BICIFADINE HYDROCHLORIDE	D03110		C12H16ClN	CC1=CC=C(C=C1)C23CC2CNC3.Cl	OTZOPAFTLUOBOM-UHFFFAOYSA-N	Yes	NA	209.097	0
135809	7-Bromo-5-(2-fluorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one			C16H12BrFN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3F	KMADJPBGARDOAO-UHFFFAOYSA-N	No	3	346.012	0
69605	5-Fluoropyrimidine			C4H3FN2	C1=C(C=NC=N1)F	KSPDSMOWMQFPBL-UHFFFAOYSA-N	No	0	98.028	0
468704	Phytanol			C20H42O	CC(C)CCCC(C)CCCC(C)CCCC(C)CCO	AJAKLDUGVSKVDG-LEAGNCFPSA-N	No	8.5	298.324	0
151896	Sabarubicin hydrochloride			C32H38ClNO13	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CC(CC4=C(C5=C(C(=C34)O)C(=O)C6=CC=CC=C6C5=O)O)(C(=O)CO)O)C)N)O.Cl	BSRQHWFOFMAZRL-BODGVHBXSA-N	Yes	NA	679.203	0
193062	Hydroxylunine			C16H17NO5	CC(C)(C1CC2=C(O1)N(C3=C(C2=O)C=CC4=C3OCO4)C)O	BMARQBOZFYXSII-NSHDSACASA-N	No	1.7	303.111	0
98153	Glycyl-dl-alanine			C5H10N2O3	CC(C(=O)O)NC(=O)CN	VPZXBVLAVMBEQI-UHFFFAOYSA-N	No	-3.7	146.069	0
92102	Methyl 1-thio-beta-D-galactopyranoside			C7H14O5S	CSC1C(C(C(C(O1)CO)O)O)O	LZFNFLTVAMOOPJ-XMAYFYEJSA-N	No	-1.3	210.056	0
114759	Galarubicin			C30H32FNO13	CC1C(C(C(C(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC(=O)CCN)O)F)O)O	CKXIPXAIFMTQCS-LRDUUELOSA-N	No	0.6	633.186	0
188404	Esculentin Steroid			C42H68O17	CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6C(C(C7(CC(CC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)O)O)C)C)C)O)OC)O	DPMVYTYRMGJDQQ-UHFFFAOYSA-N	No	-1.1	844.446	0
131974	YM-934			C15H15N3O4	CC1(CN(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=[N+]3[O-])C	GOTJEXSHEQBBSV-UHFFFAOYSA-N	No	2.1	301.106	0
119247	Solasonine	C10824		C45H73NO16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	QCTMYNGDIBTNSK-XEAAVONHSA-N	No	1.1	883.493	0
151149	Glucose 6-(hydrogen sulfate)			C6H12O9S	C(C(C(C(C(C=O)O)O)O)O)OS(=O)(=O)O	BCUVLMCXSDWQQC-SLPGGIOYSA-N	No	-3.8	260.02	0
67091	Ethinylestradiol-17-sulfate			C20H24O5S	CC12CCC3C(C1CCC2(C#C)OS(=O)(=O)O)CCC4=C3C=CC(=C4)O	JHKCCDZKVDAGJH-SLHNCBLASA-N	No	3.3	376.134	0
394162	Mesembrine	C09224		C17H23NO3	CN1CCC2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	DAHIQPJTGIHDGO-IRXDYDNUSA-N	No	2	289.168	0
13638	936-16-3			C7H7NO2S	C1C2=CC=CC=C2S(=O)(=O)N1	GVYVHZKTSVDMNT-UHFFFAOYSA-N	No	0.5	169.02	0
63040	UNII-K182597N9C			C27H37FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C	XMQRFWOHEPJZPS-JHUFMRCFSA-N	No	4.2	476.257	0
11320	CINCHONIDINE			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-NAHPKXJFSA-N	No	2.7	294.173	0
197400	CHEMBL146240			C18H20N2O3	C1CC(C2=C(C1)C=C(C=C2)OCC3=CC=CC=C3)N(C(=O)N)O	HGXVXGSOOPCMHM-UHFFFAOYSA-N	No	2.4	312.147	0
64799	Benzoylacetonitrile			C9H7NO	C1=CC=C(C=C1)C(=O)CC#N	ZJRCIQAMTAINCB-UHFFFAOYSA-N	No	1	145.053	0
195384	6-Methylmurideoxycholic acid			C25H42O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)(C)O)C	WAUIOEWDALWOPQ-NKJSALJZSA-N	No	5.1	406.308	0
87845	18912-01-1			C13H15IN2O2	C[N+]1=CC=CC2=C1C=C(C=C2)OC(=O)N(C)C.[I-]	YTLGJXQJZILJDB-UHFFFAOYSA-M	Yes	NA	358.018	0
193545	19639-03-3	C05827	HMDB0004181	C6H8N2O	CN1C=C(N=C1)CC=O	GCQHUBANENYTLB-UHFFFAOYSA-N	No	-0.6	124.064	0
122314	AC1L3UD7			C18H32O16	C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O	LHAOFBCHXGZGOR-PUUHQYSFSA-N	No	-5.8	504.169	0
57637	Piridronic acid			C7H11NO6P2	C1=CC=NC(=C1)CC(P(=O)(O)O)P(=O)(O)O	NGMZSXZBZNXBGX-UHFFFAOYSA-N	No	-2.3	267.006	0
439734	(s)-3-amino-4-methylpentanoic acid		HMDB0003640	C6H13NO2	CC(C)C(CC(=O)O)N	GLUJNGJDHCTUJY-YFKPBYRVSA-N	No	-2.1	131.095	0
183812	Sibenadet			C22H28N2O5S2	C1=CC=C(C=C1)CCOCCCS(=O)(=O)CCNCCC2=C3C(=C(C=C2)O)NC(=O)S3	DBCKRBGYGMVSTI-UHFFFAOYSA-N	No	2.7	464.144	0
151210	2-Amino-6-methylbenzoic acid			C8H9NO2	CC1=C(C(=CC=C1)N)C(=O)O	XHYVBIXKORFHFM-UHFFFAOYSA-N	No	1.6	151.063	0
131936	S 14001			C15H23FN2O5S	CS(=O)(=O)O.C1CC2=CC(=CC(=C2NC1)OCC3CNCCO3)F	QDKDQSVUUBXMKG-YDALLXLXSA-N	Yes	NA	362.131	0
177836	BMS-181101			C20H24FN5O	COC1=CN=CN=C1N2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)F	NRLXAYBZNVHRFL-UHFFFAOYSA-N	No	3	369.196	0
441788	Bruceine D	C08752		C20H26O9	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O	JBDMZGKDLMGOFR-KQSRGDCESA-N	No	-2.4	410.158	0
131938	LY 235959			C11H20NO5P	C1CC2CNC(CC2CC1CP(=O)(O)O)C(=O)O	STIRHCNEGQQBOY-QEYWKRMJSA-N	No	-2.9	277.108	0
114461	13078-75-6			C11H18ClNO2	CC(CC1=CC(=C(C=C1)OC)OC)N.Cl	CERQYUUAGZXWKV-UHFFFAOYSA-N	Yes	NA	231.103	0
73565	5-Benzylhydantoin			C10H10N2O2	C1=CC=C(C=C1)CC2C(=O)NC(=O)N2	DBOMTIHROGSFTI-UHFFFAOYSA-N	No	0.6	190.074	0
137339	Galactosylpyridinoline			C24H38N4O13	C1=C(C(=C(C=[N+]1CC(CCC(C(=O)O)N)OC2C(C(C(C(O2)CO)O)O)O)O)CC(C(=O)O)N)CCC(C(=O)[O-])N	JSIZNMXPORTGJM-DNFNYBGQSA-N	No	-10.2	590.244	0
163918	SR-43845			C44H64N8O8	CCC(C)C(C(=O)NC(C)(CO)CO)NC(=O)CC(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)CCC4=CN=CC=C4)O	NZGWKVVFXREROW-UHFFFAOYSA-N	No	3	832.485	0
36939	UNII-810W6QZ3QT			C6H7NNiO6	C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Ni+2]	ADHAUWMNDHMUMH-UHFFFAOYSA-L	Yes	NA	246.963	0
2902	cycloleucylglycine			C8H14N2O2	CC(C)CC1C(=O)NCC(=O)N1	VQFHWKRNHGHZTK-UHFFFAOYSA-N	No	0.4	170.106	0
128746	66966-09-4			C16H16O9	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	ARQXEQLMMNGFDU-ZHMBSYLPSA-N	No	-0.5	352.079	0
125807	4-Azidophenylpropionamide			C9H10N4O	C1=CC(=CC=C1CCC(=O)N)N=[N+]=[N-]	TYGCRCJYOWYGHM-UHFFFAOYSA-N	No	2	190.085	0
162728	Copper-gly-gly-his			C10H12CuN5O4-	C1=C(NC=N1)CC(C(=O)[O-])N=C(CN=C(CN)[O-])[O-].[Cu+2]	QXRBBFRGMRRGIP-UHFFFAOYSA-K	Yes	NA	329.019	-1
127883	Cgs 26393			C28H26N5O3P	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(C3=NNN=N3)NCP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5	AHIFMZUYRNPRJK-MHZLTWQESA-N	No	5.5	511.177	0
84018	Levodopa isopropyl ester			C12H17NO4	CC(C)OC(=O)C(CC1=CC(=C(C=C1)O)O)N	QALMBBJHULTYQU-VIFPVBQESA-N	No	0.6	239.116	0
66409	Estradiol-17beta-decanoate			C28H42O3	CCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	YYFQNZXJGOTFRX-VMBLQBCYSA-N	No	8.7	426.313	0
150198	EINECS 235-745-2			ClHPt	Cl.[Pt]	SSVFCHUBLIJAMI-UHFFFAOYSA-N	Yes	NA	230.941	0
162950	Talis			C18H19BrCl2N2O	CN1C(CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3Cl)COC.Cl	IDCVMXYQJUFZJD-UHFFFAOYSA-N	Yes	NA	428.006	0
146951	98193-29-4			C29H38O7	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=C(C3=C(CCC(O3)CCC(=O)O)C=C2)CCC	UHAYGLCGMYKNGL-UHFFFAOYSA-N	No	6.8	498.262	0
123696	5-Hmdptme			C18H29NO	CCCN(CCC)C1CCC2=C(C1C)C=CC=C2OC	BTOJYCTUJJHANF-PBHICJAKSA-N	No	4.8	275.225	0
147252	Pyrindamycin A			C26H26ClN3O8	CC1(C(=O)C2=C3C(CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CCl)C(=O)OC	BOGFADYROAVVTF-MZHQLVBMSA-N	No	3.3	543.141	0
148969	62442-61-9			C15H16ClNO3	CC1=CC(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)CN)C.Cl	HAWQZPVGCLHOBD-UHFFFAOYSA-N	Yes	NA	293.082	0
152156	2-Cinnamamidoacetic acid			C11H11NO3	C1=CC=C(C=C1)C=CC(=O)NCC(=O)O	YAADMLWHGMUGQL-UHFFFAOYSA-N	No	1.2	205.074	0
130755	3,4-Dhpg			C14H16O5	COC1=C(C=C(C2=CC=CC=C21)OCC(CO)O)O	JBWCTTBDNCDIEV-UHFFFAOYSA-N	No	1.5	264.1	0
177900	AC1L4318			C52H85N9O16	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(=O)C4=CC=C(C=C4)O)O)C(CCN)O)O)OCCN)O	UWUVRFXWJQIKTQ-NQPUGUJXSA-N	No	1.2	1091.611	0
442956	Lupanine	C10772		C15H24N2O	C1CCN2CC3CC(C2C1)CN4C3CCCC4=O	JYIJIIVLEOETIQ-ZOBORPQBSA-N	No	1.6	248.189	0
95887	NSC41806			C16H14N4O3S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2	HQOJTUJGZNGEJL-UHFFFAOYSA-N	No	1.5	342.079	0
124715	7-Deazadeoxyadenosine			C11H14N4O3	C1C(C(OC1N2C=CC3=C2N=CN=C3N)CO)O	NIJSNUNKSPLDTO-ZQTLJVIJSA-N	No	-0.4	250.107	0
81954	Phenyl phosphorodiamidate			C6H9N2O2P	C1=CC=C(C=C1)OP(=O)(N)N	AYRRNFHDJUXLEQ-UHFFFAOYSA-N	No	-0.3	172.04	0
443950	Tramazoline HCl	D01347		C13H18ClN3	C1CCC2=C(C1)C=CC=C2NC3=NCCN3.Cl	RZOXEODOFNEZRS-UHFFFAOYSA-N	Yes	NA	251.119	0
149369	120382-00-5			C25H23NO6	C1=CC=C(C=C1)CC(=O)OC2=C(C=C(C=C2)CC(C(=O)O)N)OC(=O)CC3=CC=CC=C3	VTESKZKKFZZIOB-FQEVSTJZSA-N	No	1.3	433.153	0
259676	O-Methylarmepavine		HMDB0030355	C20H25NO3	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC	LZJWNVLTWYMMDJ-UHFFFAOYSA-N	No	3.7	327.183	0
126815	5H-Dibenz(b,f)azepine-3-carbonitrile, 10,11-dihydro-5-(3-(methylamino)propyl)-, monohydrochloride			C19H22ClN3	CNCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)C#N.Cl	LVNGPHKXMPVAOF-UHFFFAOYSA-N	Yes	NA	327.15	0
196081	MFIC			C10H11HgI2NaO3S	C[CH2-].C=O.C1=CC=C(C(=C1)C(=O)[O-])[S-].[Na+].II.[Hg+2]	CBHOWTTXCQAOID-UHFFFAOYSA-L	Yes	NA	689.812	0
194234	ST 82			C10H9ClN2O2S	C1CSC(=O)C1NC(=O)C2=CN=C(C=C2)Cl	WBFPIUYSKKXVFW-UHFFFAOYSA-N	No	1.7	256.007	0
132861	MA(Hbs)			C31H36N8O10S2	CN=C(N)NCCCC(C(=O)O)N.C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)O.C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)O	MRACNWHMFHEVOM-BYOYUIHVSA-N	Yes	NA	744.2	0
342917	cis-1,2-Diaminocyclohexane			C6H14N2	C1CCC(C(C1)N)N	SSJXIUAHEKJCMH-OLQVQODUSA-N	No	-0.3	114.116	0
161298	(+)-Maackiain	C16229		C16H12O5	C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5	HUKSJTUUSUGIDC-BDJLRTHQSA-N	No	2.5	284.068	0
224001	.DELTA.-Fluorocortisone			C21H27FO5	CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O	WAIJIHDWAKJCBX-UHFFFAOYSA-N	No	1.5	378.184	0
451706	54749-90-5	C19170		C9H16ClN3O7	C(CCl)N(C(=O)NC(C=O)C(C(C(CO)O)O)O)N=O	MKQWTWSXVILIKJ-LXGUWJNJSA-N	No	-2.6	313.068	0
189158	56932-60-6			C20H34O6	CC(CCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)O	UBWZMPMLSDJDSU-CSALAFPFSA-N	No	1.2	370.236	0
124897	2-hydrazinylbutanedioic acid			C4H8N2O4	C(C(C(=O)O)NN)C(=O)O	RLFYROFKMULBFJ-UHFFFAOYSA-N	No	-6.4	148.048	0
169255	UNII-FNY6U483VA			C2H4AuN3	[C-]#N.[C-]#N.[NH4+].[Au+]	IQXHAJSMTNDJGA-UHFFFAOYSA-O	Yes	NA	267.007	0
125128	Neuac-lact	C04886	HMDB0001081	C25H42N2O19	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)NC(=O)C)O)CO)O)O)O)O	RPSBVJXBTXEJJG-LURNZOHQSA-N	No	-7.8	674.238	0
128860	67482-93-3			C23H25N5O7	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)C3=CC=CC=C3N)C(=O)O	ZCZHTWBKBLMIQM-OALUTQOASA-N	No	1.9	483.175	0
82151	Bisecurin I			C45H58O4	CC(=O)C1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)C(=O)C)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC	AASAWNXPEPEGKH-PSLSKESDSA-N	Yes	NA	662.434	0
130685	18-Hydroxy-19-norcorticosterone			C20H28O5	C1CC(C2(C1C3CCC4=CC(=O)CCC4C3C(C2)O)CO)C(=O)CO	AXKAXPIBUXKNOZ-CRGXURCLSA-N	No	0.2	348.194	0
13118	UNII-4I203628MT			C14H12N6O6	C1=C(OC(=C1)[N+](=O)[O-])C=CC(=NN=C(N)N)C=CC2=CC=C(O2)[N+](=O)[O-]	XQCFHQBGMWUEMY-UHFFFAOYSA-N	No	1.7	360.082	0
73158	Gomisin J			C22H28O6	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)O)OC)OC)OC)OC)O	PICOUNAPKDEPCA-UHFFFAOYSA-N	No	4.6	388.189	0
119195	Pnu 99194A			C17H28ClNO2	CCCN(CCC)C1CC2=CC(=C(C=C2C1)OC)OC.Cl	NMBUOXDBNWBGIM-UHFFFAOYSA-N	Yes	NA	313.181	0
196178	Neurotensin (1-8)			C46H71N13O14	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C3CCC(=O)N3	ZJPYPJIAUOEHJV-LGYYRGKSSA-N	No	-5.4	1029.524	0
91547	UNII-AL8MZ37Y51			C4H4Br2Cl2O4	C(C(=O)O)(Cl)Br.C(C(=O)O)(Cl)Br	CSPSBRCVJYFAMI-AJQJANHBSA-N	Yes	NA	345.783	0
161248	3-Doxylcholestane			C31H54NO2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC5(C4)N(C(CO5)(C)C)[O])C)C	ODDFHESUNMAHDN-MIAPIHAXSA-N	No	9.8	472.415	0
54930	Antiepilepsirinum			C15H17NO3	C1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3	BLPUOQGPBJPXRL-UHFFFAOYSA-N	No	2.8	259.121	0
171321	Testoviron-depot			C48H72O6	CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C.CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	UEMUJLYUWYXRCK-ZZDHDAQGSA-N	Yes	NA	744.533	0
50972	Nofecainide			C20H24N2O3	CC(C)NCC(COC1C2=CC=CC=C2C(=O)N1C3=CC=CC=C3)O	KUHVZVZAYMLXGA-UHFFFAOYSA-N	No	2.2	340.179	0
442042	ingenol	C09112		C20H28O5	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO	VEBVPUXQAPLADL-POYOOMFHSA-N	No	0.2	348.194	0
161284	N-Didesmethylpheniramine			C14H16N2	C1=CC=C(C=C1)C(CCN)C2=CC=CC=N2	QKPGFEJOOCZPPH-UHFFFAOYSA-N	No	1.8	212.131	0
129972	107814-36-8			C18H17Cl2N3O2	CC(CNC(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl)O	YSTOOFVVSWHZKX-UHFFFAOYSA-N	No	3.7	377.07	0
457420	Dihydroazarole			C14H14N4	C1=CN(C=C1)NC2=CC=C(C=C2)NN3C=CC=C3	PIWPJSDQCKMNLG-UHFFFAOYSA-N	No	3.4	238.122	0
124184	UNII-NI676SWW2A			C27H44O2	CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(CC=C(C)C)O	DJZMVDQAHDXJDB-RYELNKERSA-N	No	6.9	400.334	0
194814	109350-29-0			C15H22N2O6S	CCN1C(=O)CC(C1=O)S(=O)CC(C)C(=O)N2CCCC2C(=O)O	CPLQYASJOXYLAN-YJLTZIBZSA-N	No	-1	358.12	0
126063	4-bromo-n-[(1r,2r)-2-(methylamino)cyclohexyl]benzamide			C14H19BrN2O	CNC1CCCCC1NC(=O)C2=CC=C(C=C2)Br	TZDKHLXPROFMEH-CHWSQXEVSA-N	No	2.8	310.068	0
192153	Premenstrone			C46H67F6N5O12S2	CCCCCC1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1.CCCC(C)(COC(=O)N)COC(=O)N.CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C(F)(F)F)C)OC(=O)C	UCAHXCQNYNXTHT-YCQBCPFOSA-N	Yes	NA	1059.413	0
64115	1,3,7,8-Tetramethylxanthine			C9H12N4O2	CC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C	LFHHOHMIVKIHMG-UHFFFAOYSA-N	No	0.3	208.096	0
178563	Ricasetron hydrochloride			C19H28ClN3O	CC1(CN(C2=CC=CC=C21)C(=O)NC3CC4CCC(C3)N4C)C.Cl	KYQBGUPALRZQEE-XZPOUAKSSA-N	Yes	NA	349.192	0
80275	Lotrafiban hydrochloride	D04785		C23H33ClN4O4	CN1CC2=C(C=CC(=C2)C(=O)N3CCC(CC3)C4CCNCC4)NC(C1=O)CC(=O)O.Cl	ZTHSAEXVSBEBHE-BDQAORGHSA-N	Yes	NA	464.219	0
133592	L-Methioninamide, D-prolyl-L-glutaminyl-L-glutaminyl-D-tryptophyl-L-phenylalanyl-D-tryptophyl-L-leucyl-			C57H75N13O10S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6	HYFDLZDVAMNRAV-UYPBBLEUSA-N	No	2.1	1133.548	0
121957	Skf 105685			C20H40N2	CCCC1(CCC2(CC1)CCN(C2)CCCN(C)C)CCC	AQQJKZQCFJQLOU-UHFFFAOYSA-N	No	5.8	308.319	0
123158	UNII-W07Q6T5546			C29H41O2	CC(C)CC1=CC(=CC(=C1[O])CC(C)C)C=C2C=C(C(=O)C(=C2)CC(C)C)CC(C)C	GOVAISVZGLQKDS-UHFFFAOYSA-N	No	8.7	421.311	0
155551	Physalin H		HMDB0034093	C28H31ClO10	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)Cl)O)OCC2C(=O)O3)C	YNEPXUIPALKHAU-UHFFFAOYSA-N	No	0.4	562.161	0
448165	Mannobiose		HMDB0029933	C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-PZPXDAEZSA-N	No	-4.7	342.116	0
130099	ADCI			C16H14N2O	C1C2C3=CC=CC=C3C(N2)(C4=CC=CC=C41)C(=O)N	IFLVGRRVGPXYON-UHFFFAOYSA-N	No	1.6	250.111	0
443155	CINCHONIDINE	C11379		C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-YNRGSOABSA-N	No	2.7	294.173	0
146919	Mcn 5652			C19H22ClNO4S	CSC1=CC=C(C=C1)C2CN3CCCC3C4=CC=CC=C24.OCl(=O)(=O)=O	PBALTVQMQFVDBV-GRTNUQQKSA-N	Yes	NA	395.096	0
145825	Harmalol hydrochloride			C12H13ClN2O	CC1=NCCC2=C1NC3=C2C=CC(=C3)O.Cl	BSWAWVOHMZNXOS-UHFFFAOYSA-N	Yes	NA	236.072	0
70859	UNII-595726R32U			C17H19NS2	CN(C)CCC=C1C2=C(SCC3=CC=CC=C31)SC=C2	ZLJLUTCIUOCIQM-UHFFFAOYSA-N	No	4.2	301.096	0
135076	3-(Deacetoxy)vecuronium			C32H55BrN2O2	CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(CC4)N5CCCCC5)C)C)[N+]6(CCCCC6)C.[Br-]	GIQDUKCSXUULNH-ONKPHSJPSA-M	Yes	NA	578.345	0
132127	138154-39-9			C20H22N4O2	CCN(CC)CCNC1=C2C3=C(C=C1)N=CN3C4=C(C2=O)C=C(C=C4)O	CUNDRHORZHFPLY-UHFFFAOYSA-N	No	3.6	350.174	0
197583	CGP 54626 HYDROCHLORIDE			C18H29Cl3NO3P	CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O.Cl	ZQCFHOVIXCJPLE-LINSIKMZSA-N	Yes	NA	443.095	0
124882	UNII-5Y0Q1D3T8B			C17H19NOS	C=CCN(CCC(=O)C1=CC2=CC=CC=C2S1)CC=C	AITPVIQGEYMBPC-UHFFFAOYSA-N	No	4.2	285.119	0
151716	5,6-Dihydro-5-azacytidine hydrochloride			C8H15ClN4O5	C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N.Cl	MRFRLYAOBSTHHU-MVNLRXSJSA-N	Yes	NA	282.073	0
129205	pHHL			C15H21N3O5	C1=CC(=CC=C1C(=O)NCC(=O)NC(CCCCN)C(=O)O)O	AKPZIIHDSUTDEG-LBPRGKRZSA-N	No	-2.3	323.148	0
129359	Opc 15161			C18H21N3O3	CC(C)CC1=[N+](C(=C(NC1=O)CC2=CNC3=CC=CC=C32)OC)[O-]	AFTLYEDBVFGRNK-UHFFFAOYSA-N	No	1.6	327.158	0
125599	N,N-Diallylpentobarbital			C17H26N2O3	CCC1(C(=O)N(C(=O)N(C1=O)CC=C)CC=C)CCC(C)C	WOOJIBVDNKTPDJ-UHFFFAOYSA-N	No	3.5	306.194	0
52039	Furtrethonium bromide [German]			C8H14BrNO	C[N+](C)(C)CC1=CC=CO1.[Br-]	BXGSZEWYYLFSEJ-UHFFFAOYSA-M	Yes	NA	219.026	0
75253	4-(2-Thiazolylazo)resorcinol			C9H7N3O2S	C1=CC(=C(C=C1O)O)N=NC2=NC=CS2	SHNIKUXMZFPPCS-UHFFFAOYSA-N	No	2.4	221.026	0
122140	substance P (6-11)			C36H52N8O7S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)N	JRJICHIAKDIPMB-ZIUUJSQJSA-N	No	0.7	740.368	0
122840	Aloe emodin anthrone	C16760		C15H12O4	C1C2=C(C(=CC=C2)O)C(=O)C3=C(C=C(C=C31)CO)O	AVZIASIVCYCZND-UHFFFAOYSA-N	No	2.3	256.074	0
177340	APC 366			C22H28N6O4	C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C2=C(C3=CC=CC=C3C=C2)O)C(=O)N	SKYWIMYOGAWOMB-IRXDYDNUSA-N	No	0.8	440.217	0
66269	Rydar	D03851		C20H24ClNO2	C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4.Cl	GYPWNVSWCIMIHQ-UHFFFAOYSA-N	Yes	NA	345.15	0
443422	(R)-Canadine	C11818		C20H21NO4	COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC	VZTUIEROBZXUFA-MRXNPFEDSA-N	No	3.1	339.147	0
54885	cefteram pivoxil			C22H27N9O7S2	CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	UIYAXIPXULMHAI-RDTXWAMCSA-N	No	3.1	593.147	0
163028	Tibalosin			C21H27NOS	CC(C(C1=CC2=C(C=C1)SCC2)O)NCCCCC3=CC=CC=C3	FJLRGFADCXTJNV-UHFFFAOYSA-N	No	4.3	341.181	0
114774	Cholesterol 7-hydroperoxide			C27H46O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OO)C	KJIGLXGIVLBXCF-RVOWOUOISA-N	No	7.5	418.345	0
30133	Norapomorphine			C16H15NO2	C1CNC2CC3=C(C4=C2C1=CC=C4)C(=C(C=C3)O)O	MHPQCGZBAVXCGA-GFCCVEGCSA-N	No	1.8	253.11	0
158607	105560-93-8			C11H12O4	COC1=CC=C(C=C1)C2C(O2)C(=O)OC	CVZUMGUZDAWOGA-VHSXEESVSA-N	No	1.3	208.074	0
75164	1-Phenylpiperazine hydrochloride			C10H15ClN2	C1CN(CCN1)C2=CC=CC=C2.Cl	NQNZNONJZASOKL-UHFFFAOYSA-N	Yes	NA	198.092	0
196517	GUAH			C22H30N2O9	C1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C(=C2)C(=O)NCCCCCCN	RRYTZLHLIFMOTB-GPUAKUCWSA-N	No	0.3	466.195	0
439472	C01292	C01292		C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)O)C	MIHNUBCEFJLAGN-FPKQAUSASA-N	No	3.3	406.272	0
100101	N-Acetylphenylalanyl-3,5-diiodotyrosine			C20H20I2N2O5	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC(=C(C(=C2)I)O)I)C(=O)O	DWIHCEZUWCRUES-UHFFFAOYSA-N	No	2.8	621.946	0
119578	2-(1,2-Dicarboxyethoxy)-3-hydroxybutanedioic acid tetrasodium salt			C8H6Na4O10	C(C(C(=O)[O-])OC(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]	GYUMVVCVCCHJOA-UHFFFAOYSA-J	Yes	NA	353.955	0
147519	croconazole hydrochloride	D02169		C18H16Cl2N2O	C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3.Cl	LWJUIYYIILPRRI-UHFFFAOYSA-N	Yes	NA	346.064	0
160093	3-Hydroxyhydroquinidine			C20H26N2O3	CCC1(CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O)O	QJYVSAYVZYKUJL-LGWHJFRWSA-N	No	2.1	342.194	0
198005	Sodium tellurium oxide pentahydrate			H10Na2O9Te	O.O.O.O.O.[O-][Te](=O)(=O)[O-].[Na+].[Na+]	OVBVNEXDNNHXIU-UHFFFAOYSA-L	Yes	NA	329.918	0
147906	149539-02-6			C18H18O4S	CC1=CC(=CC(=C1OC(=O)CCC(=O)O)C)C=CC2=CC=CS2	OIDYLVFJAIPWBI-UHFFFAOYSA-N	No	3.8	330.093	0
163292	Frenolicin B			C18H16O6	CCCC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O	AVCPRTNVVRPELB-YRUZYCQGSA-N	No	1.9	328.095	0
104671	Zinc trifluoromethanesulfonate			C2F6O6S2Zn	C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Zn+2]	CITILBVTAYEWKR-UHFFFAOYSA-L	Yes	NA	361.833	0
80641	6337-56-0			C10H13NO2	CC1=CC(=CC(=C1NC(=O)C)C)O	IZHSFKZROSCMKK-UHFFFAOYSA-N	No	0.3	179.095	0
159308	Opmpto			C44H70N12O11S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC(C(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)C)N)(C)C)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O	BBVOEYWBXSEVSR-VEIIYQESSA-N	No	-2.1	1006.473	0
429559	Oxypaeoniflorin			C23H28O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O	FCHVXNVDFYXLIL-UHFFFAOYSA-N	No	-1.4	496.158	0
3935	92950-25-9			C20H32O5	CCCCCC(C(C=CC=CC=CC=CC(CCCC(=O)O)O)O)O	UXVRTOKOJOMENI-UHFFFAOYSA-N	No	3.1	352.225	0
131587	SHBH			C11H11N3O4	C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)NN	FSWGOICFRWDKMZ-UHFFFAOYSA-N	No	0.1	249.075	0
168842	(1r,2s,3r,4s)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid			C8H10O5	C1CC2C(C(C1O2)C(=O)O)C(=O)O	GXEKYRXVRROBEV-FBXFSONDSA-N	No	-0.5	186.053	0
194097	2-Amino-3-phenylpropanamide			C9H12N2O	C1=CC=C(C=C1)CC(C(=O)N)N	OBSIQMZKFXFYLV-UHFFFAOYSA-N	No	0.1	164.095	0
54748	3-(3-(2-Chloroethyl)-3-nitrosoureido)-3-deoxyallose			C9H16ClN3O7	C(CCl)N(C(=O)NC1C(C(OC(C1O)O)CO)O)N=O	ZKTZGYZXXCOLPV-UKPHHSARSA-N	No	-0.7	313.068	0
18871	UNII-W7I9B5SS3X			C6H8O7	C(C(C(C(=O)C(=O)C(=O)O)O)O)O	GJQWCDSAOUMKSE-GBXIJSLDSA-N	No	-1.8	192.027	0
175998	CHEMBL288091			C6H12O5S	C(C1C(C(C(C(O1)S)O)O)O)O	JUSMHIGDXPKSID-UHFFFAOYSA-N	No	-1.6	196.041	0
132213	N-Acetyl-D-alanine			C5H9NO3	CC(C(=O)O)NC(=O)C	KTHDTJVBEPMMGL-GSVOUGTGSA-N	No	-0.9	131.058	0
129855	C 29 (Contrast medium)			C18H24I3N3O8	CC(=O)N(CCO)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I	OLBKZVHJHOUWJG-UHFFFAOYSA-N	No	-2.5	790.87	0
124662	CHEMBL151212			C12H14N2O2	CCC1(CC(=O)NC1=O)C2=CC=C(C=C2)N	QPJZAHJMZUCFMF-UHFFFAOYSA-N	No	0.7	218.106	0
91658	55701-05-8			C8H10Cl2O2	CC1(C(C1C(=O)O)C=C(Cl)Cl)C	LLMLSUSAKZVFOA-UHFFFAOYSA-N	No	3.3	208.006	0
196840	FR 122047 hydrochloride			C23H26ClN3O3S	CN1CCN(CC1)C(=O)C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC.Cl	YWMAVHIKOAOSFM-UHFFFAOYSA-N	Yes	NA	459.138	0
135882	4-(1-aminoethyl)-2,6-di-tert-butylphenol			C16H27NO	CC(C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)N	DNISYQIZVIFCRA-UHFFFAOYSA-N	No	4.2	249.209	0
169533	Prolyl-leucyl-glycine			C13H23N3O4	CC(C)CC(C(=O)NCC(=O)O)NC(=O)C1CCCN1	FXGIMYRVJJEIIM-UWVGGRQHSA-N	No	-3.1	285.169	0
183135	5,8,11,14-Eicosatetraenoicacid, 18-hydroxy-, (5Z,8Z,11Z,14Z)-			C20H32O3	CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O	PPCHNRUZQWLEMF-UHFFFAOYSA-N	No	4.8	320.235	0
439775	3-Fluoro-D-alanine	C02638		C3H6FNO2	C(C(C(=O)O)N)F	UYTSRQMXRROFPU-UWTATZPHSA-N	No	-3	107.038	0
162696	(Sulfobromophthalein)glutathione conjugate			C30H25Br4N3Na2O16S3	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N.[Na+].[Na+]	IOJVIPDIDCVMDD-GOIBDWBOSA-L	Yes	NA	1144.688	0
178014	SM-12502			C10H13ClN2OS	CC1C(=O)N(C(S1)C2=CN=CC=C2)C.Cl	CXHDSLQCNYLQND-XQRIHRDZSA-N	Yes	NA	244.044	0
123987	RU-26988			C22H26O3	CC#CC1(CCC2C1(CC(C3C2C=CC4=CC(=O)C=CC34C)O)C)O	IXJKSIRTUSUXQC-ZXYIWLIBSA-N	No	2.6	338.188	0
166902	magnesium disulfamate			H4MgN2O6S2	NS(=O)(=O)[O-].NS(=O)(=O)[O-].[Mg+2]	YZVJHCGMTYDKFR-UHFFFAOYSA-L	Yes	NA	215.936	0
68172	Gold(I) cyanide			CAuN	[C-]#N.[Au+]	IZLAVFWQHMDDGK-UHFFFAOYSA-N	Yes	NA	222.97	0
152124	Tetraamminepalladium(II) dichloride			Cl2H12N4Pd	N.N.N.N.Cl[Pd]Cl	AQBOUNVXZQRXNP-UHFFFAOYSA-L	Yes	NA	243.947	0
166562	Bexlosteride	D03107		C14H16ClNO	CN1C2CCC3=C(C2CCC1=O)C=CC(=C3)Cl	WQBIOEFDDDEARX-CHWSQXEVSA-N	No	2.6	249.092	0
64637	A77636			C20H28ClNO3	C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)CN.Cl	BWHPNJVKFAPVOG-LXJUREGMSA-N	Yes	NA	365.176	0
159513	3-Gamt			C16H23N3O10	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC3C(C(C(C(O3)C(=O)O)O)O)O)N	XOYCLJDJUKHHHS-LHBOOPKSSA-N	No	-5.4	417.138	0
115098	Trypanothione disulfide	C03170	HMDB0060521	C27H47N9O10S2	C1CCNC(=O)CNC(=O)C(CSSCC(C(=O)NCC(=O)NCCCNC1)NC(=O)CCC(C(=O)O)N)NC(=O)CCC(C(=O)O)N	LZMSXDHGHZKXJD-VJANTYMQSA-N	No	-9.2	721.289	0
222155	Alvonal MR			C30H44O9	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O	XQCGNURMLWFQJR-CISXATDNSA-N	No	0.8	548.299	0
75364	2-Tetradecanone		HMDB0030924	C14H28O	CCCCCCCCCCCCC(=O)C	POQLVOYRGNFGRM-UHFFFAOYSA-N	No	5.7	212.214	0
167287	UNII-K2CJI135MU			C6Fe2KN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[K+].[Fe+2].[Fe+3]	LDQICAMJIICDLF-UHFFFAOYSA-N	Yes	NA	306.852	0
84973	4,4'-diamidinodiphenylamine			C14H15N5	C1=CC(=CC=C1C(=N)N)NC2=CC=C(C=C2)C(=N)N	OOSANNOCGQRXSP-UHFFFAOYSA-N	No	1.4	253.133	0
72625	Humulone			C21H30O5	CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O	VMSLCPKYRPDHLN-NRFANRHFSA-N	No	4.2	362.209	0
181451	3-Nitrophenyl 3-piperidinecarboxylate hydrochloride			C12H15ClN2O4	C1CC(CNC1)C(=O)OC2=CC=CC(=C2)[N+](=O)[O-].Cl	VVYJIPPTLLAWAH-UHFFFAOYSA-N	Yes	NA	286.072	0
60970	SANTALOL			C15H24O	CC(=CCCC1(C2CCC(C2)C1=C)C)CO	OJYKYCDSGQGTRJ-UHFFFAOYSA-N	No	4	220.183	0
326240	Nomilin		HMDB0035772	C28H34O9	CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	KPDOJFFZKAUIOE-UHFFFAOYSA-N	No	2.6	514.22	0
199935	5297-17-6			C9H18ClNO4	C[N+](C)(C)CCOC(=O)CCC(=O)O.[Cl-]	LDHMZIUMVSRSIK-UHFFFAOYSA-N	Yes	NA	239.092	0
173612	Meclizine hydrochloride	D01317		C25H31Cl3N2O	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.O.Cl.Cl	KDLHYOMCWBWLMM-UHFFFAOYSA-N	Yes	NA	480.15	0
145954	DK-118			C17H27NO	CCCN(CCC)C1CCC2=C(C1)C=CC(=C2O)C	LHVIJZCQQQHWGY-UHFFFAOYSA-N	No	4.5	261.209	0
123995	Elmex			C43H95F2N3O3	CCCCCCCCCCCCCCCCCCN(CCCN(CCO)CCO)CCO.CCCCCCCCCCCCCCCCN.F.F	GBVKIUSFVYOQEA-UHFFFAOYSA-N	Yes	NA	739.734	0
192459	1,3,5-Triazin-2-amine, N-cyclopropyl-4-(4-morpholinyl)-6-propyl-, monohydrochloride			C13H22ClN5O	CCCC1=NC(=NC(=N1)NC2CC2)N3CCOCC3.Cl	IGEJDVGUQLFZRH-UHFFFAOYSA-N	Yes	NA	299.151	0
126988	98602-08-5			C18H13ClN4O2	C1=CC=C2C(=C1)C(=NC(C3=C(N=CN23)C(=O)N)O)C4=CC=CC=C4Cl	OYGHBGPLFQTSAC-UHFFFAOYSA-N	No	2.1	352.073	0
133352	7-Sgpmc			C21H23N3O7	CC1=CC(=O)OC2=C1C=CC(=C2)N3CCCC3C(=O)N(C(=O)CCC(=O)O)C(=O)CN	VOSFIHBJXBHUAL-HNNXBMFYSA-N	No	-2.2	429.154	0
122141	Tac combination			C41H58N4O9	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.CNCC(C1=CC(=C(C=C1)O)O)O.CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC	UPAWIKUZXZKSOH-OPSIUPSMSA-N	Yes	NA	750.42	0
167728	7-Hydroxydihydrotestosterone			C19H30O3	CC12CCC3C(C1CCC2O)C(CC4C3(CCC(=O)C4)C)O	AYOPWAMPNDGXSM-DJHVUUHHSA-N	No	2.3	306.219	0
133973	Pyrindamycin B			C26H26ClN3O8	CC1C(CC2=C3C(=O)C(NC3=C(C=C2N1C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)O)C(=O)OC)Cl	FUVBPRRZRLYXHG-XGIZJYENSA-N	No	3.8	543.141	0
129286	AC1L2VC6			C25H40N8O7	CC(C)CC(C(=O)NCC(=O)NC(=O)C(CCCN=C(N)N)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C	IKXPCCLLQHNDIH-OALUTQOASA-N	No	1.9	564.302	0
181883	glyceollin II	C10422		C20H18O5	CC1(C=CC2=CC3=C(C=C2O1)OCC4(C3OC5=C4C=CC(=C5)O)O)C	DDJVLBCETGUEBO-AZUAARDMSA-N	No	2.5	338.115	0
76083	N1,N1-Dimethylbenzene-1,2-diamine			C8H12N2	CN(C)C1=CC=CC=C1N	HJXIRCMNJLIHQR-UHFFFAOYSA-N	No	1.4	136.1	0
193772	Isoetianic acid			C20H32O3	CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)O)C)O	KAYYIYDHRSEWHR-VBBBUPHZSA-N	No	4.7	320.235	0
441913	Cimicifugoside	C08935		C37H54O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	XUJMHSCMPCZWOV-UJAIUVFWSA-N	No	2.6	674.367	0
146437	Mycotoxin 81			C22H18O7	CC1=CC(=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)OC4C5=CCOC5CCO4)O)O	TUSQXSZBOGDCBU-UHFFFAOYSA-N	No	3.2	394.105	0
131532	Olradipine			C22H28Cl2N2O6	CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCOCCN	VLTBMBOHGZAWIT-UHFFFAOYSA-N	No	3.5	486.132	0
65963	Limazocic			C8H13NO3S2	CC1(CSSCC(NC1=O)C(=O)O)C	PTARWFJHCZHOGS-YFKPBYRVSA-N	No	0.5	235.034	0
115723	Febrifugine			C16H19N3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	FWVHWDSCPKXMDB-UHFFFAOYSA-N	No	0.1	301.143	0
8308	UNII-HM7K18OJZ9	D02447		C13H15N3O6S2	C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2.O	QZIZYTCUSHTEBJ-UHFFFAOYSA-N	Yes	NA	373.04	0
164450	143120-27-8			C26H36N8O11S	C1C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CS1=O)CC2=CC=C(C=C2)O)CCCN=C(N)N)CC(=O)O)C(=O)O	DMXRDQJVBMEHPP-OREKCURGSA-N	No	-4.1	668.222	0
37164	2-amino-3-fluoropropanoic acid			C3H6FNO2	C(C(C(=O)O)N)F	UYTSRQMXRROFPU-UHFFFAOYSA-N	No	-3	107.038	0
71643	Norletimol			C14H13NO	C1=CC=C(C=C1)CN=CC2=CC=CC=C2O	LPSMMAHYAIVSQW-UHFFFAOYSA-N	No	2.8	211.1	0
130949	AC1L2YBD			C31H42N10O8	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])N)C(=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=C(C=C3)O)N	DRFGXMBMIMENQU-ROHNOIKCSA-N	No	-1.4	682.319	0
73349	Losoxantrone hydrochloride			C22H29Cl2N5O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC4=C3C2=NN4CCNCCO)NCCNCCO.Cl.Cl	XDMHALQMTPSGEA-UHFFFAOYSA-N	Yes	NA	497.16	0
132347	Lcb-2853			C21H24ClNO4S	C1CCC(C1)(CC2=CC=C(C=C2)CC(=O)O)CNS(=O)(=O)C3=CC=C(C=C3)Cl	IKPIVPXMOXMBHT-UHFFFAOYSA-N	No	4.6	421.111	0
73645	Jacarandic acid			C30H48O5	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O	OXVUXGFZHDKYLS-SPQMEPECSA-N	No	5	488.35	0
121329	7259-61-2			C26H50N4O2	CCN(CC)C(=O)C1CCCN(C1)CCCCCCN2CCCC(C2)C(=O)N(CC)CC	XVGYXHBKBUWARF-UHFFFAOYSA-N	No	3.1	450.393	0
442834	Denudatin B	C10554		C21H24O5	CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC	VDYACOATPFOZIO-HBUDHLSFSA-N	No	3.2	356.162	0
177905	Nibentan			C22H30ClN3O3	CCN(CC)CCCCC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-].Cl	CHCBAYRWJULIDW-UHFFFAOYSA-N	Yes	NA	419.198	0
42499	Desbenzylclebopride			C13H18ClN3O2	COC1=CC(=C(C=C1C(=O)NC2CCNCC2)Cl)N	RUQHFNWNPDBISK-UHFFFAOYSA-N	No	2	283.109	0
132290	GF2IPH21J7			C33H46NO7PS	CCCCCCCCCCCCCCOC1=C(C(=CC=C1)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C(=O)OC	VGVUQNMRGKNUJA-UHFFFAOYSA-N	No	10.2	631.273	0
146767	1-(N-Methyl-N-nitrosamino)methyl pivaloate			C7H14N2O3	CC(C)(C)C(=O)OCN(C)N=O	BOASPQITGIFGOF-UHFFFAOYSA-N	No	1.6	174.1	0
121888	Amibegron hydrochloride	D08851		C22H27Cl2NO4	CCOC(=O)COC1=CC2=C(CCC(C2)NCC(C3=CC(=CC=C3)Cl)O)C=C1.Cl	NQIZCDQCNYCVAS-RQBPZYBGSA-N	Yes	NA	439.132	0
119294	2,2',3,3',4,4',5,5'-octabromobiphenyl			C12H2Br8	C1=C(C(=C(C(=C1Br)Br)Br)Br)C2=CC(=C(C(=C2Br)Br)Br)Br	HHYHNDNRLUQCEG-UHFFFAOYSA-N	No	9.1	785.354	0
492392	115166-32-0			C46H34O30	C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8(C(C(C(O8)CO)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O	GCEXRPOQEVIITL-XJDSPLDHSA-N	No	-0.5	1066.113	0
448925	Galactobiose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-WWZHPTPQSA-N	No	-4.7	342.116	0
122241	4-Iqnb			C21H22INO3	C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)I)O	MHBGDNWDRYOZPX-UHFFFAOYSA-N	No	3.9	463.064	0
117809	26530-03-0			C4H5Cl2NOS	CN1C(=O)C=C(S1)Cl.Cl	RGVYUPIYFIVQDS-UHFFFAOYSA-N	Yes	NA	184.947	0
124392	SC-47643			C22H35N5O5	COC1=CC=C(C=C1)CCNC(=O)C(CC(=O)O)NC(=O)CCCCCCCN=C(N)N	LVVRYABDHQGPGK-SFHVURJKSA-N	No	0.9	449.264	0
128336	[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-bromoacetate			C21H31BrO3	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC(=O)CBr)C	LAKSCXFGORLJCZ-HGBUANBSSA-N	No	5	410.146	0
135118	O-Acetyl-N-amino-N,N-dimethylaminoethanol			C6H15N2O2+	CC(=O)OCC[N+](C)(C)N	IBMSTIRGHPDXNW-UHFFFAOYSA-N	No	-0.6	147.113	1
84497	6'-Methoxycinchonan-9-one			C20H22N2O2	COC1=CC2=C(C=CN=C2C=C1)C(=O)C3CC4CCN3CC4C=C	SRFCUPVBYYAMIL-CKFHNAJUSA-N	No	3.4	322.168	0
169024	27360-07-2			C14H24O5	CCCC(OC=C)OC=C.CC(=O)OC=C.C=CO	RNNFCYZWIQZWQV-UHFFFAOYSA-N	Yes	NA	272.162	0
433869	Kaurenoic acid			C20H30O2	CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O	NIKHGUQULKYIGE-UHFFFAOYSA-N	No	5.4	302.225	0
159261	10101-86-7			H2Na2O6S4+2	OS(=O)(=O)SSS(=O)(=O)O.[Na+].[Na+]	TYSODIVRTHAMGD-UHFFFAOYSA-N	Yes	NA	271.853	2
129707	Cgp 21833			C18H27N5S2	CC1=CC2=C(C=C1N(C(=S)N3CCNCC3)NC)SC(=N2)C(C)(C)C	UHZLKFSNWANYEJ-UHFFFAOYSA-N	No	3.5	377.171	0
133638	3-Pyridinecarboxamide, 2-chloro-N-(tetrahydro-2-oxo-3-thienyl)-			C10H9ClN2O2S	C1CSC(=O)C1NC(=O)C2=C(N=CC=C2)Cl	WWXCKILLMYVPCO-UHFFFAOYSA-N	No	1.7	256.007	0
442118	Tetrahydroharmine	C09243		C13H16N2O	CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	No	1.9	216.126	0
126511	Lithocholate 3-O-glucuronide		HMDB0002513	C30H48O9	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C	GIQXKAXWRLHLDD-VOJQCDQYSA-N	No	4.9	552.33	0
440562	Methostenol	C05111		C28H48O	CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)O	LMYZQUNLYGJIHI-CEYCLBAKSA-N	No	8.7	400.371	0
65369	Fucose 1-phosphate	C02985		C6H13O8P	CC1C(C(C(C(O1)OP(=O)(O)O)O)O)O	PTVXQARCLQPGIR-SXUWKVJYSA-N	No	-3.2	244.035	0
133186	Glucuronyl-2-hydroxyhippurate			C15H17NO10	C1=CC=C(C(=C1)C(=O)NCC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	YLHIHVLXUROIAA-QKZHPOIUSA-N	No	-1.1	371.085	0
23015	Ledacrine			C18H22Cl2N4O2	C[NH+](C)CCC[NH2+]C1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-].[Cl-].[Cl-]	XBHIADYHFGJGSK-UHFFFAOYSA-N	Yes	NA	396.112	0
133027	4,5-Bis(phenylamino)-1H-isoindole-1,3(2H)-dione			C20H15N3O2	C1=CC=C(C=C1)NC2=C(C3=C(C=C2)C(=O)NC3=O)NC4=CC=CC=C4	IEQGCIBXRKUBNN-UHFFFAOYSA-N	No	4.4	329.116	0
101814	Triethanolamine hydrochloride			C6H16ClNO3	C(CO)N(CCO)CCO.Cl	HHLJUSLZGFYWKW-UHFFFAOYSA-N	Yes	NA	185.082	0
112524	28749-63-5			C28H29Na2O7P	CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)([O-])[O-])C(C)C)C(C)C)O.[Na+].[Na+]	SQUIXVJVXGLUIW-UHFFFAOYSA-L	Yes	NA	554.145	0
161516	N-Acetyl-S-(carboxymethyl)-L-cysteine			C7H11NO5S	CC(=O)NC(CSCC(=O)O)C(=O)O	VHBNOXBGFQQNSF-YFKPBYRVSA-N	No	-0.6	221.036	0
126101	DAAP			C26H22N6O3	C1C(C(OC1N2C3=C(C(=NC=N3)N)N=C2NC4=CC5=C6C(=C4)C=CC7=C6C(=CC=C7)C=C5)CO)O	RRAWMVYBOLJSQT-ABZYKWASSA-N	No	4.1	466.175	0
24636	Cerium(III) chloride			CeCl3	[Cl-].[Cl-].[Cl-].[Ce+3]	VYLVYHXQOHJDJL-UHFFFAOYSA-K	Yes	NA	244.812	0
73096	Cgp 57813			C43H58N4O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)C(CC3=CC=C(C=C3)OC)CC(C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O	DZUIFTBFVIXAMZ-YHKVADFHSA-N	No	5.8	758.425	0
151496	Amidinophenylpyruvic acid			C10H10N2O3	C1=CC=C(C=C1)C(C(=O)C(=O)O)C(=N)N	MPXCPPIJRDRZES-UHFFFAOYSA-N	No	0.5	206.069	0
126374	BTM-1086			C21H25N3OS	CN1CCN(CC1)CC2C(SC3=CC=CC=C3NC2=O)C4=CC=CC=C4	YGOYABDTPZVXLE-XLIONFOSSA-N	No	2.7	367.172	0
146540	Benzylhydrazine dihydrochloride			C7H12Cl2N2	C1=CC=C(C=C1)CNN.Cl.Cl	MSJHOJKVMMEMNX-UHFFFAOYSA-N	Yes	NA	194.038	0
192979	(3r,4s,4ar,5r,8as)-3-hydroxy-4-(2-hydroxypropan-2-yl)-4a,5-dimethyloctahydronaphthalen-1(2h)-one			C15H26O3	CC1CCCC2C1(C(C(CC2=O)O)C(C)(C)O)C	KBZZCZVNJIPDTQ-TUJOMHJISA-N	No	2.5	254.188	0
125232	Perforatic acid			C16H14O6	CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)C(=O)O)C	CYENPHRRKQQAOP-UHFFFAOYSA-N	No	2.2	302.079	0
10620	MEPIPERPHENIDOL			C19H32NO+	CC(C)C(C1=CC=CC=C1)C(CC[N+]2(CCCCC2)C)O	SMOSFFGOYXWICC-UHFFFAOYSA-N	No	3.9	290.248	1
173427	KC 9432			C23H25ClO3	CCOC(=O)C(C1CCCCC1)C2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)Cl	IUWJIUJGHUTSKK-UHFFFAOYSA-N	No	6.8	384.149	0
193292	4-(2-Aminoethyl)-2-fluorophenol			C8H10FNO	C1=CC(=C(C=C1CCN)F)O	MBQWGRWJFUWYAA-UHFFFAOYSA-N	No	-0.5	155.075	0
247955	TOYOCAMYCIN			C12H13N5O4	C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C#N	XOKJUSAYZUAMGJ-UHFFFAOYSA-N	No	-1.6	291.097	0
168978	Ajmalicine hydrochloride			C21H25ClN2O3	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45.Cl	YWPZOTNKHMBWPD-QAWKRFFXSA-N	Yes	NA	388.155	0
151393	5966-19-8			C13H12N2O2	C1=CC(=CN=C1)CNC2=CC=C(C=C2)C(=O)O	ZLMNETCOHNPJOE-UHFFFAOYSA-N	No	1.9	228.09	0
183782	RS 67333			C19H29ClN2O2	CCCCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl	JBHLYIVFFLNISJ-UHFFFAOYSA-N	No	3.8	352.192	0
72434	Deoxypodophyllotoxin			C22H22O7	COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O	ZGLXUQQMLLIKAN-CFNCIARGSA-N	No	3.1	398.137	0
123651	Peedck			C23H36N6O11S	C1CC(=O)NC1C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)O	WMMKLGOAKIPZJN-YTFOTSKYSA-N	No	-5.8	604.216	0
10922	Isopentylamine hydrochloride			C5H14ClN	CC(C)CCN.Cl	HOMVDRDAAUYWKL-UHFFFAOYSA-N	Yes	NA	123.081	0
125999	AC1L2PKQ			C38H60N2O7	CCN(CC)CCN(CC)C(=O)CCCCCCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CC(C4=CC(=O)C=CC34C)C)O)C)O	MONVLJKZTUMHGF-WOWALGLLSA-N	No	5	656.44	0
355482	AC1L76GR			C10H18ClN3O6	COC1CC(C(C(O1)CO)O)NC(=O)N(CCCl)N=O	YQYBWJPESSJLTK-UHFFFAOYSA-N	No	0.9	311.088	0
186002	J-104132			C31H33NO7	CCCCC1=NC2=C(C=C1)C(C(C2C3=C(C=C(C=C3)OC)CC(C)C(=O)O)C(=O)O)C4=CC5=C(C=C4)OCO5	IUHMIOAKWHUFKU-YINIXLNUSA-N	No	5.5	531.226	0
83980	2',3-Daem			C33H53NO10	CCC1C2(C=C(C3(O2)C(CC(O3)(C(C(C(C(C(=O)O1)C)OC(=O)C)C)OC4C(C(CC(O4)C)N(C)C)OC(=O)C)C)C)C)C	RGNMHINBYPURPM-UHFFFAOYSA-N	No	3.9	623.367	0
187063	CHEMBL1671890			C24H28N4O3S	CCN=C(C1=CC(=C(C=C1)OC)OC)N2CCCC3=C2C=CC(=C3)C4=NNC(=O)SC4C	NNDBXESVYQQFSH-UHFFFAOYSA-N	No	4.3	452.188	0
72360	Australine			C8H15NO4	C1CN2C(C(C(C2C1O)O)O)CO	AIQMLBKBQCVDEY-FMDGEEDCSA-N	No	-1.7	189.1	0
45073	USAF B-9			C5H14Cl2N2O2S	C(CSCC(C(=O)O)[NH3+])[NH3+].[Cl-].[Cl-]	XULUVSADCSWASY-UHFFFAOYSA-N	Yes	NA	236.015	0
125611	O-(4-Diazo-3-iodobenzoyl)sucrose			C19H24IN2O12+	C1=CC(=C(C=C1C(=O)OCC2(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)I)[N+]#N	HJTIGQSEYQTJLW-DCPLUOMESA-N	No	-0.7	599.037	1
122204	Formaldehyde, polymer with ethenol			C3H6O2	C=CO.C=O	HIDUXZXZQUHSBT-UHFFFAOYSA-N	Yes	NA	74.037	0
161274	5alpha-Androstane-3beta,7alpha,17beta-triol			C19H32O3	CC12CCC3C(C1CCC2O)C(CC4C3(CCC(C4)O)C)O	UFGLFVVFQFFPSV-LKBCLYITSA-N	No	2.8	308.235	0
173657	A-69024			C20H24BrNO4	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3Br)OC)OC)O)OC	YVBUTIYRCMQJHW-UHFFFAOYSA-N	No	4	421.089	0
70168	885-62-1			C6H3N2NaO7S	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+]	GSBYVRKLPCSLNV-UHFFFAOYSA-M	Yes	NA	269.956	0
125784	(2s)-1-fluoro-3-(1h-imidazol-5-yl)propan-2-amine			C6H10FN3	C1=C(NC=N1)CC(CF)N	HQJBDGCXJPRBDP-YFKPBYRVSA-N	No	-0.2	143.086	0
130556	Procyanidin D		HMDB0037968	C30H26O12	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O	XFZJEEAOWLFHDH-UHFFFAOYSA-N	No	2.4	578.142	0
443830	13-Dihydrocarminomycin	C12431		C26H29NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(C)O)O)N)O	YXBSCYMMPXQFDS-XELZYMDQSA-N	No	1.5	515.179	0
120675	1-(4-fluorophenyl)propan-2-amine hydrochloride			C9H13ClFN	CC(CC1=CC=C(C=C1)F)N.Cl	GKWYMWZWSCKSMT-UHFFFAOYSA-N	Yes	NA	189.072	0
40112	Amafolone			C19H31NO2	CC12CCC3C(C1CCC2=O)CCC4C3(CC(C(C4)N)O)C	QPRBHGIRKWZUFJ-PPMYXAGCSA-N	No	2.5	305.235	0
121878	Y-26763			C14H16N2O4	CC(=O)N(C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O)O	IWTCFIIOUXJOOV-OLZOCXBDSA-N	No	0.8	276.111	0
359472	Budotitane [INN]			C24H28O6Ti	CC[O-].CC[O-].CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.[Ti+4]	HYSIJEPDMLSIQJ-UHFFFAOYSA-N	Yes	NA	460.137	0
132420	Odapipam acetate			C21H24ClNO4	CC(=O)O.CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OCC4)O)Cl	XWEWSCUVTBLEBS-PKLMIRHRSA-N	Yes	NA	389.139	0
41988	1-Acetyl-3-acetoxy-dph			C19H16N2O5	CC(=O)N1C(=O)N(C(=O)C1(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C	ZPIUYDNKYPLEMR-UHFFFAOYSA-N	No	2.4	352.106	0
92156	beta-Amyrin acetate			C32H52O2	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C	UMRPOGLIBDXFNK-ZYGITSNFSA-N	No	9.7	468.397	0
10466	16-Hydroxyhexadecanoic acid	C18218	HMDB0006294	C16H32O3	C(CCCCCCCC(=O)O)CCCCCCCO	UGAGPNKCDRTDHP-UHFFFAOYSA-N	No	4.8	272.235	0
99611	2,2-Dihydroxy-1-phenylethanone			C8H8O3	C1=CC=C(C=C1)C(=O)C(O)O	NBIBDIKAOBCFJN-UHFFFAOYSA-N	No	0.5	152.047	0
128852	13258-59-8			C8H12ClNO	CCC1=C(C=CC(=N1)C)O.Cl	KZUIXWYHQJZUOK-UHFFFAOYSA-N	Yes	NA	173.061	0
196874	GR 54374X			C21H19NO3	CC1C2C=CC=CC2CN3C1=C4C(C3)C(=O)C5=C(C4=O)C=CC=C5O	KXBBWJKXRGCZIE-UHFFFAOYSA-N	No	3.4	333.136	0
21086	Elronon			C19H23ClN2O	C[NH+](C)CCON=C1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-]	JIKBYFBMUAUPJS-UHFFFAOYSA-N	Yes	NA	330.15	0
134828	5-Hydroxybendazac			C16H14N2O4	C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)O)C(=N2)OCC(=O)O	RBHGJSQCPLSKMB-UHFFFAOYSA-N	No	2.7	298.095	0
164207	GP 7			C30H37N2O8	CC1(CC(CC(N1[O])(C)C)NC2C3COC(=O)C3C(C4=CC5=C(C=C24)OCO5)C6=CC(=C(C(=C6)OC)O)OC)C	MNYFRPDQBQTHSV-IWRQBJDLSA-N	No	3.3	553.255	0
121331	7276-37-1			C30H58N4O2	CCN(CC)C(=O)C1CCCN(C1)CCCCCCCCCCN2CCCC(C2)C(=O)N(CC)CC	VUAPWEZMELHKGR-UHFFFAOYSA-N	No	5.3	506.456	0
66932	DIISOOCTYL ADIPATE			C22H42O4	CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C	CJFLBOQMPJCWLR-UHFFFAOYSA-N	No	6.8	370.308	0
170074	38566-54-0			C36H38Cl2N2O6	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(COC5=C(C=C6CCN=C(C6=C5O)CC7=CC=C(O3)C=C7)OC)C=C4)O)OC.Cl.Cl	CBLPWCGOLLZSLR-QDSLRZTOSA-N	Yes	NA	664.211	0
29643	DABA			C19H24N2O2	CCN(CC)CC(=O)NC1=CC(=CC=C1)OCC2=CC=CC=C2	HXPDIHGLNYYJKU-UHFFFAOYSA-N	No	3.4	312.184	0
127387	Ono-6240			C31H60NO3S+	CCCCCCCCCCCCCCCCOCC(COCCCCCCC[N+]1=CSC=C1)OCC	GILVNIFCMQDQHU-UHFFFAOYSA-N	No	10.7	526.429	1
131679	Nevanimibe			C27H39N3O	CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC2(CCCC2)C3=CC=C(C=C3)N(C)C	PKKNCEXEVUFFFI-UHFFFAOYSA-N	No	6.6	421.309	0
441295	Ginkgolide C	C07603		C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-WXQWCWKOSA-N	No	-1.4	440.132	0
2884	CTOP	C20160		C50H67N11O11S2	CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O	PZWWYAHWHHNCHO-UHFFFAOYSA-N	No	0.5	1061.446	0
1810	MLS003115947			C9H12ClN3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CCl)O)O	BPGIZMWGUQVFSE-UHFFFAOYSA-N	No	-1.1	261.052	0
161733	32115-08-5			C17H18N5O6P	C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4NCC5=CC=CC=C5)O)OP(=O)(O1)O	GDDBIAMRTVTOBL-LSCFUAHRSA-N	No	-0.4	419.099	0
370709	Destruxin A			C29H47N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C	XIYSEKITPHTMJT-WYTZBOCLSA-N	No	2.3	577.348	0
94999	6339-38-4			C9H10N2O2	CC1=CC(=C(C(=O)N1)C#N)COC	KLNRUMOPNATILS-UHFFFAOYSA-N	No	-0.3	178.074	0
126175	N-Propyl-20-dihydroprednisolonamide			C24H35NO5	CCCNC(=O)C(C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O)O	QCSKXRDWWIHQMW-SSPJBBJHSA-N	No	2.3	417.252	0
160250	6-Hydroxyazapropazone			C16H20N4O3	CCCC1C(=O)N2C3=C(C=C(C(=C3)C)O)N=C(N2C1=O)N(C)C	OMGXOEFNBDYLQW-UHFFFAOYSA-N	No	3.6	316.154	0
162502	6beta-Hydroxy-7alpha-thiomethylspirolactone			C23H32O4S	CC12CCC(=O)C=C1C(C(C3C2CCC4(C3CCC45CCC(=O)O5)C)SC)O	NWLBSWATTSRBOV-DSZVNDRJSA-N	No	2	404.202	0
265680	3-hydroxylanost-8-en-7-one			C30H50O2	CC(C)CCCC(C)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C	XTDMMOAGCXHNPN-UHFFFAOYSA-N	No	8.4	442.381	0
119155	Alconil			C15H9FN2O2	C1=CC=C2C(=C1)C3=C(C24C(=O)NC(=O)N4)C=C(C=C3)F	JRGBXEJDIMXJAP-UHFFFAOYSA-N	No	1.9	268.065	0
442938	ANAGYRINE	C10750		C15H20N2O	C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O	FQEQMASDZFXSJI-YNEHKIRRSA-N	No	1.6	244.158	0
62829	Esbiol			C19H26O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C	ZCVAOQKBXKSDMS-PVAVHDDUSA-N	No	4.8	302.188	0
196748	CV 2961	C15551		C16H17ClN3NaO4	CCCCC1=NC(=C(N1CC2=CC=CC=C2[N+](=O)[O-])CC(=O)[O-])Cl.[Na+]	IOLLRZYQFFZPKF-UHFFFAOYSA-M	Yes	NA	373.081	0
159863	Zinc dithiophosphate			O4P2S4Zn3	[O-]P(=S)([O-])[S-].[O-]P(=S)([O-])[S-].[Zn+2].[Zn+2].[Zn+2]	WMYJOZQKDZZHAC-UHFFFAOYSA-H	Yes	NA	447.6	0
378523	Dihydrocostatolide			C22H28O5	CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2C(C(C(O4)C)C)O	YPUTYHJWWMYIGF-APHVTMLDSA-N	No	3.9	372.194	0
62621	Zinc Abietate			C40H58O4Zn	CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.[Zn+2]	MXODCLTZTIFYDV-JHZYRPMRSA-L	Yes	NA	666.363	0
130183	CCRIS 1491			C13H19NO5	CC1=CC=C(C=C1)NCC2(C(C(C(CO2)O)O)O)O	WOCHALJRKPARRT-FKJOKYEKSA-N	No	-0.7	269.126	0
160023	UNII-YZC4LVT590			C22H24N4O5S	CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)CCC4=CC5=NON=C5C=C4)CC2=O	UISIMLLBTGLBND-UHFFFAOYSA-N	No	2	456.147	0
142773	Ritrosulfan			C10H24N2O8S2	CS(=O)(=O)OCCNCC(C(CNCCOS(=O)(=O)C)O)O	BYZJBHCTZJGJFV-AOOOYVTPSA-N	No	-3	364.097	0
166556	Atiprimod dihydrochloride	D03003		C22H46Cl2N2	CCCC1(CCC2(CC1)CCN(C2)CCCN(CC)CC)CCC.Cl.Cl	MOUZYBYTICOTFQ-UHFFFAOYSA-N	Yes	NA	408.304	0
133808	Cfech-androst			C25H32ClFO7	CCOC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)OCCl	HIEQSZRIBLKFTD-BLIALONHSA-N	No	4.2	498.182	0
128944	4PTIQ			C15H15N	C1C(C2=CC=CC=C2CN1)C3=CC=CC=C3	OSZMNJRKIPAVOS-OAHLLOKOSA-N	No	2.8	209.12	0
194003	4-Mpadg			C14H25NO11	CC(=O)NC(C=O)C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O	HESSGHHCXGBPAJ-BBHPJHERSA-N	No	-5	383.143	0
10938	Furtrethonium			C8H14NO+	C[N+](C)(C)CC1=CC=CO1	HEDXEAAVEOJUCR-UHFFFAOYSA-N	No	1	140.108	1
160121	Morpholinoiminoacetonitrile			C6H9N3O	C1COCCN1N=CC#N	XMPLPXUYWIJXFL-UHFFFAOYSA-N	No	0.2	139.075	0
115324	benzo[a]pyrene-7,8,9,10-tetrol			C20H12O4	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C(=C(C(=C5O)O)O)O)C=C2	DXQZVENCJJJMDK-UHFFFAOYSA-N	No	4.9	316.074	0
51445	Clodoxopone			C21H21ClN2O3	C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4	QPIRWBYRKYGHDQ-UHFFFAOYSA-N	No	4.5	384.124	0
131280	ICI-153066			C16H12Cl2FN3O	C1=CC(=CC=C1C(CN2C=NC=N2)(C3=C(C=C(C=C3)Cl)Cl)O)F	RBNYRMJSBJAEIA-UHFFFAOYSA-N	No	3.5	351.034	0
26039	"carbon monoxide; nickel"			C4NiO4	[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ni]	AWDHUGLHGCVIEG-UHFFFAOYSA-N	Yes	NA	169.915	0
197152	Dexamisole hydrochloride			C11H13ClN2S	C1CSC2=NC(CN21)C3=CC=CC=C3.Cl	LAZPBGZRMVRFKY-PPHPATTJSA-N	Yes	NA	240.049	0
334704	Marmesin	C09276		C14H14O4	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	FWYSBEAFFPBAQU-LBPRGKRZSA-N	No	1.9	246.089	0
67102	4-Hydroxy-2-methylestradiol			C19H26O3	CC1=C(C(=C2CCC3C(C2=C1)CCC4(C3CCC4O)C)O)O	JTWXFIVAPGTLBX-GPQWERQGSA-N	No	4	302.188	0
195376	Sibopirdine			C23H18N4	C1=CC2=C(C3=C(C2(CC4=CC=NC=C4)CC5=CC=NC=C5)C=CC=N3)N=C1	FJYRSJDIZKTXKB-UHFFFAOYSA-N	No	3.1	350.153	0
2341	d-Benzphetamine	"C07538;D07514"		C17H21N	CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2	YXKTVDFXDRQTKV-UHFFFAOYSA-N	No	4.1	239.167	0
72035	Detalliptinium			C23H28N3O+	CCN(CC)CC[N+]1=CC2=C(C=C1)C(=C3C(=C2C)C4=C(N3)C=CC(=C4)O)C	NGOHTJBYABHJKF-UHFFFAOYSA-O	No	5.3	362.223	1
36938	Acetic acid, nitrilotri-, copper(2+) salt (1:1)			C6H7CuNO6	C(C(=O)O)N(CC(=O)[O-])CC(=O)[O-].[Cu+2]	KHWIJHRBPWWNAJ-UHFFFAOYSA-L	Yes	NA	251.957	0
129052	25-Nbd-mnc			C33H48N4O4	CC(CCCC(C)N(C)C1=CC=C(C2=NON=C12)[N+](=O)[O-])C3CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C	RMGLSQAGXRZCPZ-OVHOIDCTSA-N	No	8.2	564.368	0
164440	151271-58-8			C32H38O15	CC1CC2=CC(=CC(=C2C(=O)OC(CC(=O)OCC(CC(=O)OC(CC3=CC(=CC(=C3C(=O)OC(CC(=O)O1)C)O)O)C)O)C)O)O	UQFKAQNXJTZJAU-RZOYPLJHSA-N	No	3.9	662.221	0
75367	3-AMINO-3-OXOPROPANOIC ACID	C04131		C3H5NO3	C(C(=O)N)C(=O)O	CGJMROBVSBIBKP-UHFFFAOYSA-N	No	-1.5	103.027	0
122869	3-Formylrifamycin SV			C38H47NO13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=O)O)O)C	BBNQHOMJRFAQBN-MLMMFLLNSA-N	No	4.9	725.305	0
44114	UNII-74JC6VM0KD			C17H15ClFNO3	C1=CC(=CC=C1C(=NCCCC(=O)O)C2=C(C=CC(=C2)F)O)Cl	RRAXPPHKWFOGGL-UHFFFAOYSA-N	No	3.6	335.072	0
37274	Etazolate hydrochloride	D02655		C14H20ClN5O2	CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC.Cl	GQJUGJHJUZSJLZ-UHFFFAOYSA-N	Yes	NA	325.131	0
4484	nicotinic acid mononucleotide			C11H14NO9P	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O	JOUIQRNQJGXQDC-UHFFFAOYSA-N	No	-2.8	335.041	0
456313	l-685,458			C39H52N4O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O	MURCDOXDAHPNRQ-PJRHAEEISA-N	No	5.9	672.389	0
67095	2-Hedb			C32H32O5	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6	NOVIXZLQPTUFMC-VAXYPKBCSA-N	No	7.2	496.225	0
121853	Neolactotetraose		"HMDB0006566;HMDB0006567"	C26H45NO21	CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)OC3C(C(C(C(O3)CO)O)O)O)O	RBMYDHMFFAVMMM-PLQWBNBWSA-N	No	-8.8	707.248	0
13869	1005-93-2			C6H11O4P	CCC12COP(=O)(OC1)OC2	BYEFHDZWRALTEN-UHFFFAOYSA-N	No	0.1	178.039	0
148252	136039-99-1			C10H11N5O3S	CC(=O)NC(CSC1=NC=NC2=C1NC=N2)C(=O)O	JNURDKXJPBZZGO-LURJTMIESA-N	No	-0.1	281.058	0
122015	C18H24Cl2N2O			C18H24Cl2N2O	CN(C1CCCCC1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl	JUBNVWGVNWIXMB-IAGOWNOFSA-N	No	4.5	354.127	0
132977	Fce 26644			C45H36N10Na4O17S4	CN1C=C(C=C1C(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C4=CC(=CN4C)NC(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CC8=C(C=C(C=C8C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+].[Na+].[Na+]	XUWLTCQVQARIFB-UHFFFAOYSA-J	Yes	NA	1208.073	0
122562	UNII-X3D62BXX1R			C11H19N5O4	CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CO)NCCO	XYBFIZMXHHNHKG-UHFFFAOYSA-N	Yes	NA	285.144	0
132252	Cgp 52432			C15H24Cl2NO4P	CCOC(OCC)P(=O)(CCCNCC1=CC(=C(C=C1)Cl)Cl)O	GJZVQXWEIYRHBE-UHFFFAOYSA-N	No	0	383.082	0
125760	7-(4-aminobutyl)-13-benzyl-4-(1-hydroxyethyl)-10-(1h-indol-3-ylmethyl)-28,29-dithia-2,5,8,11,14,17,25-heptaazabicyclo[14.10.4]triacontane-3,6,9,12,15,18,26-heptone			C43H59N9O8S2	CC(C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)CCCCCCNC2=O)O	DJBKQPWDFYQVPB-UHFFFAOYSA-N	No	2.1	893.393	0
125295	8-O-Methyl-7,9-di-O-acetyl-N-glycolylneuraminic acid			C16H25NO12	CC(=O)OCC(C(C(C(C(CC(=O)C(=O)O)O)NC(=O)CO)O)OC(=O)C)OC	MZSWGZQPIQDMAD-RDXHHOOHSA-N	No	-3.1	423.138	0
429674	25405-85-0			C34H36O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6	FQHYQCXMFZHLAE-UHFFFAOYSA-N	No	3.6	572.241	0
119416	8050-75-7			C39H38Cl2N6	CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl.Cl	HUZKAVLURVIACJ-UHFFFAOYSA-N	Yes	NA	660.254	0
160722	3808-93-3			C13H9ClO2	C1=CC=C(C(=C1)C2=CC=C(C=C2)C(=O)O)Cl	AOTYKBXXCYCXRZ-UHFFFAOYSA-N	No	4	232.029	0
132499	142733-20-8			C16H24ClNO	CN(C)CC(C1=CC=CC=C1Cl)C2(CCCCC2)O	OVSAXOVRTVDPOU-UHFFFAOYSA-N	No	3.6	281.155	0
204163	ALPHAPRODINE			C16H23NO2	CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2	UVAZQQHAVMNMHE-CJNGLKHVSA-N	No	2.8	261.173	0
148401	but-2-ene-1,4-diamine			C4H10N2	C(C=CCN)N	FPYGTMVTDDBHRP-UHFFFAOYSA-N	No	-1.3	86.084	0
128186	2,4,6,8-Nonatetraenoicacid, 3,7-dimethyl-9-[2-(nonyloxy)phenyl]-, (2E,4E,6E,8E)-			C26H36O3	CCCCCCCCCOC1=CC=CC=C1C=CC(=CC=CC(=CC(=O)O)C)C	YICSHLQWGQTKJL-UHFFFAOYSA-N	No	9	396.266	0
170374	Teloxantrone HCl	D06059		C21H29Cl2N5O5	CNCCN=C1C=CC2=C3C1=C(C4=C(C=CC(=O)C4=C3NN2CCNCCO)O)O.O.Cl.Cl	QIOWSFVWXXHGEG-UHFFFAOYSA-N	Yes	NA	501.155	0
11179	ZINC UNDECYLENATE	D01124		C22H38O4Zn	C=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Zn+2]	YMCOHQVWOBMDCZ-UHFFFAOYSA-L	Yes	NA	430.206	0
1240	N 434			C21H27NO	CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O	DEYFWGXTPWNADC-UHFFFAOYSA-N	No	5.2	309.209	0
78183	Diphenoxymethane			C13H12O2	C1=CC=C(C=C1)OCOC2=CC=CC=C2	VTXLTXPNXYLCQD-UHFFFAOYSA-N	No	3.9	200.084	0
128375	Wy 27569			C21H22N4O6	CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CN3C=CN=C3	BFLKGKGRZKABHQ-UHFFFAOYSA-N	No	2.2	426.154	0
162144	Add 17014			C13H11ClN4	C1C(N(N=N1)C2=CC=C(C=C2)Cl)C3=CC=NC=C3	VVRREURVTJNTQQ-UHFFFAOYSA-N	No	3.3	258.067	0
159625	Glutathione sulfonate			C10H17N3O9S2	C(CC(=O)N(CC(=O)O)C(=O)C(CSS(=O)(=O)O)N)C(C(=O)O)N	HBEFTXHFDQJRJD-WDSKDSINSA-N	No	-8	387.041	0
134107	Galnaca			C8H13NO7	CC(=O)NC(C=O)C(C(C(C(=O)O)O)O)O	MQWZJOSNNICZJE-JRTVQGFMSA-N	No	-2.6	235.069	0
10600	517-22-6			C8H13N	CCC1=C(NC=C1C)C	ZEBBLOXDLGIMEG-UHFFFAOYSA-N	No	2.3	123.105	0
467315	Theasinensin B		HMDB0038359	C37H30O18	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O	CTVAVEOYQKVFFY-DUSGSIEYSA-N	No	3	762.143	0
287684	Ilexol			C30H50O	CC1CCC2(CCC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)C	TZVDWGXUGGUMCE-UHFFFAOYSA-N	No	9	426.386	0
133230	4-[(2S)-2-aminopropyl]-N,3-dimethylaniline			C11H18N2	CC1=C(C=CC(=C1)NC)CC(C)N	ADMXVTGQLULJGR-VIFPVBQESA-N	No	2	178.147	0
89962	Bromophenophos			C12H7Br4O5P	C1=C(C=C(C(=C1Br)C2=C(C=C(C=C2OP(=O)(O)O)Br)Br)O)Br	GGGATFRVOBEKQO-UHFFFAOYSA-N	No	4.3	581.672	0
131798	Cgp 45688			C16H10N6	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3N=CN=N3	PQSGESDQXVWRGN-UHFFFAOYSA-N	No	2.8	286.097	0
37989	ZINTEROL HYDROCHLORIDE	D06374		C19H27ClN2O4S	CC(C)(CC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)NS(=O)(=O)C)O.Cl	LVNUBJDWJFOMKH-UHFFFAOYSA-N	Yes	NA	414.138	0
442015	Columbin	C09077		C20H22O6	CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5	AALLCALQGXXWNA-QJNFORGASA-N	No	2.2	358.142	0
161961	Propyl-3-sarcolysin-4-fluorophenylalanine			C27H33Cl2FN4O4	C1CC(NC1)C(=O)N(C(CC2=CC=C(C=C2)F)C(=O)O)C(=O)C(CC3=CC(=CC=C3)N(CCCl)CCCl)N	BLXQMNHLYWSVRZ-HJOGWXRNSA-N	No	1.4	566.186	0
115228	"L-Serine,N-[1-oxo-3-(2-pentylphenyl)propyl]-L-threonyl-(aE)-a,b-didehydro-N-methyltyrosyl-L-leucyl-D-phenylalanyl-L-allothreonyl-L-asparaginyl-,(7&reg;1)-lactone"			C54H72N8O13	CCCCCC1=CC=CC=C1CCC(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(=CC3=CC=C(C=C3)O)N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO)C	BEWCDVTWUFJSSM-UHFFFAOYSA-N	No	4.9	1040.522	0
67161	123-70-6			C9H23N3	CNCCCN(C)CCCNC	PQYGBJHVVYREGU-UHFFFAOYSA-N	No	0.1	173.189	0
18877	DBED dihydrochloride			C16H22Cl2N2	C1=CC=C(C=C1)C[NH2+]CC[NH2+]CC2=CC=CC=C2.[Cl-].[Cl-]	NZBGFGGNLREHFL-UHFFFAOYSA-N	Yes	NA	312.116	0
122295	SK&F-104078			C16H22ClNO	CC(=CCOC1=C2CCN(CCC2=C(C=C1)Cl)C)C	MBYSTKNEMJZSIK-UHFFFAOYSA-N	No	4.4	279.139	0
184178	EM-523			C38H67NO12	CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)CC)O)C)C)C)O)(C)O	UTTLXGDLSXWDJI-OTELOYJSSA-N	No	3.7	729.466	0
4453	Neosperidin dihydrochalcone		HMDB0030542	C28H36O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O	ITVGXXMINPYUHD-UHFFFAOYSA-N	No	-0.3	612.205	0
127716	1,4-Dideoxy-1,4-imino-L-arabinitol			C5H11NO3	C1C(C(C(N1)CO)O)O	OQEBIHBLFRADNM-YUPRTTJUSA-N	No	-1.7	133.074	0
133401	CLOFIBRIC PYRANOGLUCURONATE			C16H19ClO9	CC(C)(C(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)Cl	LCJVUUVMVSSIGZ-ZAOAHOKWSA-N	No	1.1	390.072	0
161045	16-Hydroxyprogesterone			C21H30O3	CC(=O)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	LOVNYFVWYTXDRE-WMSSUOLPSA-N	No	3.3	330.219	0
17601	NITROSYL CHLORIDE		HMDB0034825	ClNO	N(=O)Cl	VPCDQGACGWYTMC-UHFFFAOYSA-N	No	0.7	64.967	0
198720	carmethizole hydrochloride			C11H19ClN4O4S	CNC(=O)OCC1=C(N(C(=N1)SC)C)COC(=O)NC.Cl	ZUIGQZNTMIGKHP-UHFFFAOYSA-N	Yes	NA	338.082	0
65498	Lofentanil oxalate	D04764		C27H34N2O7	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2C)CCC3=CC=CC=C3)C(=O)OC.C(=O)(C(=O)O)O	CBKLICUQYUTWQL-XWGBWKJCSA-N	Yes	NA	498.237	0
85295	16111-27-6			C5H15Cl2N3S	CN(C)CCSC(=N)N.Cl.Cl	FXBRVWUWVBAZKC-UHFFFAOYSA-N	Yes	NA	219.036	0
114775	1-Naphthyl sulfate			C10H8O4S	C1=CC=C2C(=C1)C=CC=C2OS(=O)(=O)O	FVMQKVNBLZGWAH-UHFFFAOYSA-N	No	2.7	224.014	0
137302	BZAR			C48H50N10O9	C1=CC=C(C=C1)COC(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=C(C=C2)C4(C5=C(O3)C=C(C=C5)NC(=O)C(CCCN=C(N)N)NC(=O)OCC6=CC=CC=C6)C7=CC=CC=C7C(=O)O4	PKZFHGJFGUVKHC-UHFFFAOYSA-N	No	3.4	910.376	0
159547	SDZ-64-412			C28H28N2O3	COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)C3=CC4=CC=CC=C4C5=NCCN35	FKRBSORUVOGNEK-UHFFFAOYSA-N	No	5	440.21	0
115215	Ro 11-2933			C28H35NO2S2	CN(CCCC1(SCCCS1)C2=CC3=CC=CC=C3C=C2)CCC4=CC(=C(C=C4)OC)OC	YEXYNWAZYPPKQD-UHFFFAOYSA-N	No	7	481.211	0
24968	Calgon			Na6O18P6	[O-]P1(=O)OP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(O1)[O-])[O-])[O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	GCLGEJMYGQKIIW-UHFFFAOYSA-H	Yes	NA	611.69	0
122843	Calanolide F			C22H26O5	CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(C(C(O4)C)C)O	NIDRYBLTWYFCFV-SOZUMNATSA-N	No	3.8	370.178	0
194872	110719-56-7			C16H18FN3O2	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C=O	WZGKLDAQBCEGIR-UHFFFAOYSA-N	No	0.6	303.138	0
132832	Sch-48461			C26H27NO3	COC1=CC=C(C=C1)C2C(C(=O)N2C3=CC=C(C=C3)OC)CCCC4=CC=CC=C4	IMNTVVOUWFPRSB-JWQCQUIFSA-N	No	5.3	401.199	0
88766	M and B 938			C14H17Cl2N5	C1=CC(=CC=C1C(=N)N)NC2=CC=C(C=C2)C(=N)N.Cl.Cl	AHZOOTGUHLEJCG-UHFFFAOYSA-N	Yes	NA	325.086	0
166006	12034-15-0			NaO3Ta	[O-2].[O-2].[O-2].[Na+].[Ta+5]	KVDJFAANUSOHTB-UHFFFAOYSA-N	Yes	NA	251.923	0
172744	H 74			C14H10Cl2N2	C1=CC=C(C=C1)C(C#N)NC2=CC(=C(C=C2)Cl)Cl	SCDQQTLWNUACAP-UHFFFAOYSA-N	No	4.6	276.022	0
134119	Ino-2628			C12H24Cl2N2	C1CC1CN2CCN(CC2)CC3CC3.Cl.Cl	UGWBOSRRLJWEPD-UHFFFAOYSA-N	Yes	NA	266.132	0
128030	UR-12633			C27H27N3O	C1CN(CCC1C(C#N)C2=CN=CC=C2)C(=O)CC(C3=CC=CC=C3)C4=CC=CC=C4	BGZWWLNNRCYROI-UHFFFAOYSA-N	No	4.1	409.215	0
422689	Permanganic acid		HMDB0001417	HMnO4	O[Mn](=O)(=O)=O	ZJBYBXHCMWGGRR-UHFFFAOYSA-M	No	NA	119.926	0
192089	Val-phe-lys-pna			C26H36N6O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(=O)C(CCCCN)NC2=CC=C(C=C2)[N+](=O)[O-])N	ORXWLYZHKCZVIC-RJGXRXQPSA-N	No	2.8	512.275	0
94409	30113-37-2			C23H25ClO12	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O.[Cl-]	YDIKCZBMBPOGFT-PWUSVEHZSA-N	Yes	NA	528.103	0
28092	Deacetylmoxisylyte hydrochloride			C14H24ClNO2	CC1=CC(=C(C=C1O)C(C)C)OCC[NH+](C)C.[Cl-]	AIDBABSBOSQTRQ-UHFFFAOYSA-N	Yes	NA	273.15	0
24951	10108-87-9			C13H30ClN	CCCCCCCCCC[N+](C)(C)C.[Cl-]	HXWGXXDEYMNGCT-UHFFFAOYSA-M	Yes	NA	235.207	0
134771	84484-78-6			C15H23Cl2N	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N.Cl	KHRVYINTXCWNRF-UHFFFAOYSA-N	Yes	NA	287.121	0
171633	Org-6368			C33H58Br2N2O2	CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5)[N+]6(CCCCC6)C)C.[Br-].[Br-]	KQJFLAQXUXGKAE-GYEKFMSUSA-L	Yes	NA	674.284	0
194405	n-phenyl-n-prop-2-en-1-yladenosine			C19H21N5O4	C=CCN(C1=CC=CC=C1)C2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	JKOCKLFBFNXCOT-NVQRDWNXSA-N	No	2	383.159	0
382513	Aclacinomycin X			C42H52N2O15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(=CC(=O)C(O7)C)N)O)N(C)C)O	OHMUKIWRHXAZQS-UHFFFAOYSA-N	No	2.8	824.337	0
177964	GM611			C40H69NO12	CCC1C(C(=O)C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)C)C)C)(C)OC	BELMMAAWNYFCGF-AQBNEDITSA-N	No	4.1	755.482	0
31295	UREA NITRATE			CH5N3O4	C(=O)(N)N.[N+](=O)(O)[O-]	AYTGUZPQPXGYFS-UHFFFAOYSA-N	Yes	NA	123.028	0
165268	4320-30-3	D02397		C11H23N5O6	C(CC(C(=O)O)N)CN=C(N)N.C(CC(=O)O)C(C(=O)O)N	RVEWUBJVAHOGKA-WOYAITHZSA-N	Yes	NA	321.165	0
126157	4-Amino-N-(1-phenylethyl)benzamide			C15H16N2O	CC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)N	LRMURALCBANCSV-UHFFFAOYSA-N	No	2.4	240.126	0
93336	62580-80-7			C7H11N3O4	CC1=NC=C(N1CC(CO)O)[N+](=O)[O-]	QQNYOVQUGLPEFB-UHFFFAOYSA-N	No	-0.6	201.075	0
193285	38455-99-1			C31H36ClN3O5S	COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=C(C=C(C=C4)Cl)SC5=CC=CC=C53	KZAJTVRKNKAXAG-UHFFFAOYSA-N	No	6.3	597.206	0
84281	2,5-Dichlorobenzenediazonium			C6H3Cl2N2+	C1=CC(=C(C=C1Cl)[N+]#N)Cl	MPHSORCNUGSJAA-UHFFFAOYSA-N	No	3.8	172.967	1
128750	n-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}-3-iodobenzamide			C21H25IN2O4	CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)I)C(=O)C)O	INNWGBHHCCXSGM-UHFFFAOYSA-N	No	3.2	496.086	0
38198	Coralyne sulfoacetate			C24H25NO9S	CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.C(C(=O)O)S(=O)(=O)[O-]	KRPNDEFBHRAWPW-UHFFFAOYSA-M	Yes	NA	503.125	0
163858	111606-88-3			C11H22Cl2N3O4PS	C1CSC(NC1C(=O)O)CCOP(=O)(N)N(CCCl)CCCl	HGLRIYIVJRXBQM-UHFFFAOYSA-N	No	-1.7	393.045	0
194008	55933-18-1			C8H4ClF3N2O2S	C1=C(C(=CC2=C1NC=NS2(=O)=O)Cl)C(F)(F)F	BVYTXZDHQNGVOE-UHFFFAOYSA-N	No	1.9	283.963	0
127253	11-Pstmac			C47H50N2O7	CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)CCC(=O)NCCC5=CC=C(C=C5)OC(=O)C6=C7C=CC=CC7=NC8=CC=CC=C86)C	PRJJJIHENBJWKZ-NEMBYOKESA-N	No	7.1	754.362	0
425978	Vindoline			C25H32N2O6	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-UHFFFAOYSA-N	No	1.3	456.226	0
37193	Difenoxin hydrochloride			C28H29ClN2O2	C1C[NH+](CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]	VMIZTXDGZPTKIK-UHFFFAOYSA-N	Yes	NA	460.192	0
167955	1alpha-Hydroxydehydroepiandrosterone			C19H28O3	CC12CCC3C(C1CCC2=O)CC=C4C3(C(CC(C4)O)O)C	WWUWPHTVCBJAFV-DYXPHYEZSA-N	No	2.3	304.204	0
106031	1-Triacontanol aluminum salt			C90H183AlO3	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[O-].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[O-].[Al+3]	FHGOJCXFPBMHRY-UHFFFAOYSA-N	Yes	NA	1339.398	0
259776	Cinobufotalin			C26H34O7	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6	KBKUJJFDSHBPPA-ZNCGZLKOSA-N	No	2.1	458.23	0
170353	Aprofene hydrochloride			C21H28ClNO2	CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl	UKPBAERJQQMCIP-UHFFFAOYSA-N	Yes	NA	361.181	0
131961	Bmy 42393			C25H21NO4	C1=CC=C(C=C1)C2=C(OC(=N2)CCC3=CC(=CC=C3)OCC(=O)O)C4=CC=CC=C4	AZZHJQQOAHWBPN-UHFFFAOYSA-N	No	5.5	399.147	0
125220	N-Octadecylphosphocholine			C23H51NO4P+	CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C	ZBNJXSZNWZUYCI-UHFFFAOYSA-O	No	7.9	436.356	1
83959	L-DOPA n-Butyl Ester			C13H19NO4	CCCCOC(=O)C(CC1=CC(=C(C=C1)O)O)N	QDMOINLDXCZCEK-JTQLQIEISA-N	No	1.1	253.131	0
115059	UNII-S8KC806H2T			C10H26N4S2	C(CN)CNCCSSCCNCCCN	OOSNVQHPVFTIIV-UHFFFAOYSA-N	No	-1.1	266.16	0
151392	4-((2-Pyridinylmethyl)amino)benzoic acid			C13H12N2O2	C1=CC=NC(=C1)CNC2=CC=C(C=C2)C(=O)O	KDYZAXNHGFVBMN-UHFFFAOYSA-N	No	1.9	228.09	0
102773	Fencamfamine hydrochloride			C15H22ClN	CCNC1C2CCC(C2)C1C3=CC=CC=C3.Cl	CVFSMSTXULJISA-UHFFFAOYSA-N	Yes	NA	251.144	0
132408	Mdl-201112			C10H13N5O	C1CC(CC1N2C=NC3=C2N=CN=C3N)O	UZNXSBPBWFLVDK-NKWVEPMBSA-N	No	0.2	219.112	0
101932	977-96-8			C23H23IN2	CCN1C(=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[I-]	GMYRVMSXMHEDTL-UHFFFAOYSA-M	Yes	NA	454.091	0
204101	Razaxaban Hydrochloride	D04029		C24H21ClF4N8O2	CN(C)CC1=NC=CN1C2=CC(=C(C=C2)NC(=O)C3=CC(=NN3C4=CC5=C(C=C4)ON=C5N)C(F)(F)F)F.Cl	CASCTHHMARGRLB-UHFFFAOYSA-N	Yes	NA	564.141	0
195991	77087-97-9			C14H19ClO4	CCOC(=O)CC(C)(CCOC1=CC=C(C=C1)Cl)O	PYXKICBABPZBGC-UHFFFAOYSA-N	No	2.6	286.097	0
128918	Xaliproden hydrochloride	D01537		C24H23ClF3N	C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC4=CC=CC=C4C=C3.Cl	WVHBEIJGAINUBW-UHFFFAOYSA-N	Yes	NA	417.147	0
114431	Epoxy-4-vinylcyclohexene			C8H12O	C1CC(CC=C1)C2CO2	OLKHRYQRCJLWLL-UHFFFAOYSA-N	No	1.7	124.089	0
214339	KS-000001EB			C14H9Cl2N3S2	C1C(SC(=C(C#N)N2C=CN=C2)S1)C3=C(C=C(C=C3)Cl)Cl	YTAOBBFIOAEMLL-ZDUSSCGKSA-N	No	4	352.961	0
71658	Dexoxadrol HCl	D03724		C20H24ClNO2	C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4.Cl	GYPWNVSWCIMIHQ-GRTNUQQKSA-N	Yes	NA	345.15	0
468954	A-80556			C21H18F3N3O3	CC1CC(CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F)N	CQSCBORSOIETFL-JQWIXIFHSA-N	No	1.4	417.13	0
173205	2-Nitrobenzenediazonium tetrafluoroborate			C6H4BF4N3O2	[B-](F)(F)(F)F.C1=CC=C(C(=C1)[N+]#N)[N+](=O)[O-]	ODEGNSWGVXKLIR-UHFFFAOYSA-N	Yes	NA	237.033	0
152962	Azulene Sn			C15H18O3S	CC1=C2C=CC(=C2C=C(C=C1)C(C)C)S(=O)(=O)OC	YCNOCVINSKLZHY-UHFFFAOYSA-N	No	3.7	278.098	0
165686	Levothyroxine mixture with Liothyronine			C30H23I7N2O8	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O.C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N	PVQQWBPTBLFFMS-ILSZIBLNSA-N	Yes	NA	1427.477	0
456317	WR-225448			C23H26F3N3O2	CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F	NFJRZYIWFZYFNU-UHFFFAOYSA-N	No	5.1	433.198	0
123783	AC1Q5JOY			C38H64N12O8	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N	DQDBCHHEIKQPJD-IZHGMHMJSA-N	No	-4	816.497	0
115271	8065-92-7			C12H20Cl6	CC(CCl)CCl.CC(=C)C(Cl)Cl.CC(=CCl)CCl	YNPIDJWKKHGXAK-UHFFFAOYSA-N	Yes	NA	375.967	0
115369	duocarmycin sa			C25H23N3O7	COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CC4CC45C3=CC(=O)C6=C5C=C(N6)C(=O)OC)OC)OC	VQNATVDKACXKTF-XELLLNAOSA-N	No	2.6	477.154	0
216231	UNII-6Y891C0JEV	D03971		C22H34N4O5	C1CC(CN(C1)C(=O)CCC2CCNCC2)C(=O)NC(CC(=O)O)C3=CN=CC=C3.O	VHTVZWUXMIOMAD-VOMIJIAVSA-N	Yes	NA	434.253	0
363275	Catharanthine	C09107		C21H24N2O2	CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	CMKFQVZJOWHHDV-BTSGLNRLSA-N	No	2.8	336.184	0
320368	Ibogamine			C19H24N2	CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45	LRLCVRYKAFDXKU-WSRJCAJASA-N	No	3.9	280.194	0
440621	7alpha,17beta-dihydroxyandrost-4-en-3-one			C19H28O3	CC12CCC3C(C1CCC2O)C(CC4=CC(=O)CCC34C)O	RNCGWYKXAJCOLD-BFMBOEQASA-N	No	2.2	304.204	0
183824	108929-47-1			C13H17N3O3	CC(C)NCC(COC1=CC=CC2=NC(=O)N=C21)O	ASIYUAIZUWWHJU-UHFFFAOYSA-N	No	0.3	263.127	0
121896	2-methyltryptoline		HMDB0029836	C12H14N2	CN1CCC2=C(C1)NC3=CC=CC=C23	JOFKCNJIUXPJAC-UHFFFAOYSA-N	No	2	186.116	0
131539	KO 286011			C32H61N2O6P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCCCC[N+]1=CC=C(C=C1)N(C)C)OCC	ZVLFCHBGXDQHSD-UHFFFAOYSA-N	No	8.3	600.427	0
191901	AC1L4TDC			C8H10NO5PS	CC1=NC=C(C(=C1O)C=O)CSP(=O)(O)O	PWZWEYHZSGMECA-UHFFFAOYSA-N	No	-0.7	263.002	0
126855	145194-32-7			C19H22N4O3	CC(CN(C)C)OC1=CC=C(C=C1)C2=NN(C3=C2C=CC=N3)CC(=O)O	DYLPVOLNSXUKPG-UHFFFAOYSA-N	No	0.4	354.169	0
488332	1-tert-butyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid			C18H21FN4O3	CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3CC4CC3CN4)F)C(=O)O	KNHLHFDFFDCJJR-UHFFFAOYSA-N	No	0.7	360.16	0
146256	Xibenolol			C15H25NO2	CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C	RKUQLAPSGZJLGP-UHFFFAOYSA-N	No	2.6	251.189	0
199683	4705-40-2			C7H15N5	C1CCN(CC1)C(=N)N=C(N)N	AWRTYWUCRPIUMW-UHFFFAOYSA-N	No	-0.4	169.133	0
122346	141650-20-6			C7H15N3	CCN=C=NCCN(C)C	IHQAJFDAWJOQSX-UHFFFAOYSA-N	No	1.5	141.127	0
39254	Methylsulfasalazine			C19H16N4O5S	CC1=C(N=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O	FCAXOPILJFCPSY-UHFFFAOYSA-N	No	-0.3	412.084	0
163743	Antibiotic MY 5			C30H35NO9	CCC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)O)N6CCOCC6)O	PZDDFOVYPMXMLL-UHFFFAOYSA-N	No	3	553.231	0
85573	Isopropylhydrazine hydrochloride			C3H11ClN2	CC(C)NN.Cl	ILULYDJFTJKQAP-UHFFFAOYSA-N	Yes	NA	110.061	0
158144	8-Epiloganic acid			C16H24O10	CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O	JNNGEAWILNVFFD-OZFVSFPVSA-N	No	-1.7	376.137	0
72037	Carvotroline Hydrochloride	D02645		C18H19ClFN3	C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCC4=CC=NC=C4.Cl	CYAQJBUCOCJWET-UHFFFAOYSA-N	Yes	NA	331.125	0
81752	7319-45-1			C11H12N4	C1=CC=C(C=C1)CC2=CN=C(N=C2N)N	XHPZVBGIPQQTQW-UHFFFAOYSA-N	No	1.6	200.106	0
160135	5-(Bis(4-chlorophenyl)methyl)pyrimidine			C17H12Cl2N2	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C3=CN=CN=C3)Cl	FOQIAMHLCXUKND-UHFFFAOYSA-N	No	4.8	314.038	0
158806	9alpha-F-DP16CM			C23H29FO6	CC12CC(C3(C(C1CC(C2C(=O)CO)C(=O)OC)CCC4=CC(=O)C=CC43C)F)O	KXYYKWWWSUCLLN-DWOUKENQSA-N	No	1.2	420.195	0
71440	Surfilcon A			C18H27NO5	CC(=C)C(=O)OC.CC(=C)C(=O)OCC=C.C=CN1CCCC1=O	HVYQZCLEPABLCN-UHFFFAOYSA-N	Yes	NA	337.189	0
107787	6-ethoxy-5-methylpyrimidin-2(1h)-one			C7H10N2O2	CCOC1=C(C=NC(=O)N1)C	OXAWHRVAWZHIPY-UHFFFAOYSA-N	No	0.2	154.074	0
92101	Ruberythric acid			C25H26O13	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O	GCGGSVAWTYHZBI-CVQRFVFPSA-N	No	-1.2	534.137	0
162997	CCIBC			C18H12Cl2N4O	C1C2=C(N=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)C(=O)N	CXMABIICIXUMKC-UHFFFAOYSA-N	No	3.3	370.039	0
148583	JM 74			C9H16N2O4Pt	C1CCC(C(C1)N)N.C(C(=O)[O-])C(=O)[O-].[Pt+2]	DKMKCBPTITUZRL-UHFFFAOYSA-L	Yes	NA	411.076	0
194072	Flufenamic acid hydroxypropylamide			C17H17F3N2O2	C1=CC=C(C(=C1)C(=O)NCCCO)NC2=CC=CC(=C2)C(F)(F)F	LEXFIFJJRMAPRC-UHFFFAOYSA-N	No	4.7	338.124	0
122242	EDC methiodide			C9H20IN3	CCN=C=NCCC[N+](C)(C)C.[I-]	AGSKWMRPXWHSPF-UHFFFAOYSA-M	Yes	NA	297.07	0
123751	3-iodo-alpha-methyltyrosine			C10H12INO3	CC(CC1=CC(=C(C=C1)O)I)(C(=O)O)N	KPOIUSXAPUHQNA-UHFFFAOYSA-N	No	-0.9	320.986	0
173854	62365-34-8			C7H14N2Si	CC[Si](C)(C)N1C=CN=C1	HMMXVNBTJZQGTI-UHFFFAOYSA-N	No	NA	154.093	0
339150	vintrypol			C56H68N6O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC)O)O)CC)OC)C(=O)OC)O	IQDSXWRQCKDBMW-PPAKQHIFSA-N	No	5.5	968.505	0
177329	S 16020-2			C22H26Cl2N4O2	CC1=C2C(=CC3=C1C=CN=C3C(=O)NCCN(C)C)C4=C(N2C)C=CC(=C4)O.Cl.Cl	DSJBVXJNKBKZSB-UHFFFAOYSA-N	Yes	NA	448.143	0
194393	Sporaricin B			C15H32N4O4	CC(C1CCC(C(O1)OC2C(CC(C(C2O)NC)OC)N)N)N	YGRYQFMCQIZSDG-UHFFFAOYSA-N	No	-2.5	332.242	0
65117	3264-88-8			C16H18N2O4S	CC(C)(C(C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S	HKMIVRINPALWDY-UHFFFAOYSA-N	No	2.9	334.099	0
130433	Skf-R-106114			C21H25ClN2O2	CCC1=C(C(=C2CCN(CC(C2=C1)C3=CC=C(C=C3)O)C(=O)N)Cl)CC	RWUJULIRPAQPNY-UHFFFAOYSA-N	No	4.5	372.16	0
153671	alpha-Chlorohydrin bis(m-nitrobenzoate)			C17H13ClN2O8	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC(CCl)OC(=O)C2=CC(=CC=C2)[N+](=O)[O-]	KJOBVSGFGZSCKJ-UHFFFAOYSA-N	No	3.6	408.036	0
121880	SB 204070			C19H28Cl2N2O4	CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl.Cl	YEQGKAOSYSXEPU-UHFFFAOYSA-N	Yes	NA	418.143	0
68366	550-15-2			C24H24ClN3	CCN1C(=CC2=CC(=NC(=[N+]2C)C3=CC=CC=C3)C)C=CC4=CC=CC=C41.[Cl-]	IGQBMVUAVTYSTO-UHFFFAOYSA-M	Yes	NA	389.166	0
194494	Ppa-alpha-NE			C30H36N6O4	C1CC(NC1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)OC3=CC=CC4=CC=CC=C43	IYCJIJCQIVJOKW-SDHOMARFSA-N	No	2.9	544.28	0
65890	Tiprotimod			C10H13NO4S2	CC1=C(SC(=N1)SCCCC(=O)O)CC(=O)O	PZEUAMSVHLMPBZ-UHFFFAOYSA-N	No	1.6	275.029	0
162498	5|A-dihydrotestosterone glucuronide			C25H38O8	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC5C(C(C(C(O5)C(=O)O)O)O)O)C	CLQMBSSRTBUNDV-HUZVCDFSSA-N	No	2.3	466.257	0
99826	3158-42-7			C8H6N4O6	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN=CC(=O)O	BUIUGEKEJZNTPU-UHFFFAOYSA-N	No	0.8	254.029	0
65111	Decyl methyl sulfoxide			C11H24OS	CCCCCCCCCCS(=O)C	NZJXADCEESMBPW-UHFFFAOYSA-N	No	3.8	204.155	0
32465	Arnebin 1			C21H22O6	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C	BATBOVZTQBLKIL-UHFFFAOYSA-N	No	5	370.142	0
23167	Ocrilate	D05219		C12H19NO2	CCCCCCCCOC(=O)C(=C)C#N	RPQUGMLCZLGZTG-UHFFFAOYSA-N	No	4.1	209.142	0
53348	EINECS 278-307-6			C24H32ClNO	CCC(=O)C(CC(C)[NH+]1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-]	DTXPDSQEMZRBBG-UHFFFAOYSA-N	Yes	NA	385.217	0
166886	2,3-di(decanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate			C28H56NO8P	CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	MLKLDGSYMHFAOC-UHFFFAOYSA-N	No	7	565.374	0
33646	N-Nitrosomethylethanolamine			C3H8N2O2	CN(CCO)N=O	GFOKXZBYAVRDMO-UHFFFAOYSA-N	No	-0.5	104.059	0
166592	Cephaloglycin [USAN:USP]	D03439		C18H23N3O8S	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.O.O	KURFSUDYQUKEJZ-SBMYYUOMSA-N	Yes	NA	441.121	0
161902	(1,1'-biphenyl)-4,4'-dimethanol, |A,|A'-bis((4-methyl-1-piperidinyl)methyl)-, dihydrobromide			C28H42Br2N2O2	CC1CCN(CC1)CC(C2=CC=C(C=C2)C3=CC=C(C=C3)C(CN4CCC(CC4)C)O)O.Br.Br	KDXKKPBMKZACBD-UHFFFAOYSA-N	Yes	NA	598.159	0
444911	LU-79553			C31H30N4O4+2	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC[NH2+]CCC[NH2+]CCN4C(=O)C5=CC=CC6=C5C(=CC=C6)C4=O	QUNOQBDEVTWCTA-UHFFFAOYSA-P	No	3.6	522.227	2
260535	Vindoline			C25H32N2O6	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-ACSXSLCXSA-N	No	1.3	456.226	0
119180	Vinfosiline sulfate			C51H74N5O14PS	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NC(C(C)C)P(=O)(OCC)OCC)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O	BZUUMJJIORUJAU-UHFFFAOYSA-N	Yes	NA	1043.469	0
198755	KF 17828			C27H28BrNO2	CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2C3=CC=CC=C3COC4=C2C=C(C=C4)Br	AJLGIHBSQSODDV-UHFFFAOYSA-N	No	6.9	477.13	0
62646	TITANIUM TRICHLORIDE			Cl3Ti	Cl[Ti](Cl)Cl	YONPGGFAJWQGJC-UHFFFAOYSA-K	No	NA	152.855	0
126871	Norcdc-sul			C23H40O5S	CC(CCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	NTBYMHPNFQILPA-VEPRGJRUSA-N	No	4.3	428.26	0
125777	3-(2-Hydroxyethyl)histidine			C8H13N3O3	C1=C(N(C=N1)CCO)CC(C(=O)O)N	GTRAYRSSCLGTSF-ZETCQYMHSA-N	No	-4	199.096	0
117762	6-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine			C10H12ClN	C1CNCCC2=C1C=CC=C2Cl	KGJFKHNSLOSGMN-UHFFFAOYSA-N	No	2.4	181.066	0
173672	WR 184806			C18H20F6N2O	CC(C)(C)NCCC(C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F)O	NEZJFNMPGLCANK-UHFFFAOYSA-N	No	4.1	394.148	0
358641	CO-Trimoxazole	D00285		C24H29N7O6S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	WZRJTRPJURQBRM-UHFFFAOYSA-N	Yes	NA	543.19	0
51039	cefaclor	"C06877;D00256"	HMDB0014971	C15H14ClN3O4S	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl	QYIYFLOTGYLRGG-GPCCPHFNSA-N	No	-1.8	367.039	0
54675776	tetracycline	"C06570;D00201"	HMDB0014897	C22H24N2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	NWXMGUDVXFXRIG-WESIUVDSSA-N	No	-2	444.153	0
5324346	fluvoxamine	"C07571;D07984"		C15H21F3N2O2	COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F	CJOFXWAVKWHTFT-XSFVSMFZSA-N	No	2.6	318.156	0
23672064	Monosodium phosphate	D04400		H2NaO4P	OP(=O)(O)[O-].[Na+]	AJPJDKMHJJGVTQ-UHFFFAOYSA-M	Yes	NA	119.959	0
37542	ribavirin	D00423	HMDB0014949	C8H12N4O5	C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N	IWUCXVSUMQZMFG-AFCXAGJDSA-N	No	-1.8	244.081	0
1119	sulfur dioxide	"C09306;D05961"	HMDB0034834	O2S	O=S=O	RAHZWNYVWXNFOC-UHFFFAOYSA-N	No	0.1	63.962	0
516871	SODIUM THIOCYANATE			CNNaS	C(#N)[S-].[Na+]	VGTPCRGMBIAPIM-UHFFFAOYSA-M	Yes	NA	80.965	0
9322	thiocyanate		HMDB0001453	CNS-	C(#N)[S-]	ZMZDMBWJUHKJPS-UHFFFAOYSA-M	No	0.6	57.975	-1
123879	Ramatroban	D01128		C21H21FN2O4S	C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O	LDXDSHIEDAPSSA-OAHLLOKOSA-N	No	2.9	416.121	0
657298	propylthiouracil	"C07569;D00562"	HMDB0014690	C7H10N2OS	CCCC1=CC(=O)NC(=S)N1	KNAHARQHSZJURB-UHFFFAOYSA-N	No	0.8	170.051	0
56842074	Big endothelin			C189H282N48O56S5	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CC4=CN=CN4)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CO)C(=O)N7CCCC7C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC8=CN=CN8)NC(=O)C9CSSCC(C(=O)NC(C(=O)NC1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N9)CC2=CC=CC=C2)CC2=CC=C(C=C2)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N	HZZGDPLAJHVHSP-GKHTVLBPSA-N	No	-8.2	4281.936	0
104865	Bosentan	D07538	HMDB0014699	C27H29N5O6S	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC	GJPICJJJRGTNOD-UHFFFAOYSA-N	No	3.8	551.184	0
16129616	Fortical	"C06865;D00249"		C145H240N44O48S2	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CO)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)N)C(C)O)CO	BBBFJLBPOGFECG-UHFFFAOYSA-N	No	-16.6	3430.717	0
60683	FODIPIR	D04241		C22H32N4O14P2	CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)O)C)O)CC(=O)O)CC(=O)O)COP(=O)(O)O	SQKUFYLUXROIFM-UHFFFAOYSA-N	No	-8.1	638.139	0
5035	raloxifene	"C07228;D08465"	HMDB0014624	C28H27NO4S	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O	GZUITABIAKMVPG-UHFFFAOYSA-N	No	6.1	473.166	0
54900	RALOXIFENE HYDROCHLORIDE	D02217		C28H28ClNO4S	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl	BKXVVCILCIUCLG-UHFFFAOYSA-N	Yes	NA	509.143	0
123271	Ethynyl			C2H	C#[C]	XEHVFKKSDRMODV-UHFFFAOYSA-N	No	0.4	25.008	0
25419	Clodronic Acid	D03545	HMDB0014858	CH4Cl2O6P2	C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl	ACSIXWWBWUQEHA-UHFFFAOYSA-N	No	-2.1	243.886	0
91753	Pyriproxyfen	"D08455;C18605"		C20H19NO3	CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3	NHDHVHZZCFYRSB-UHFFFAOYSA-N	No	4.8	321.136	0
3370	FLUDROCORTISONE ACETATE			C23H31FO6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	SYWHXTATXSMDSB-UHFFFAOYSA-N	No	1.7	422.21	0
11876263	DESOXYCORTICOSTERONE PIVALATE	D03699		C26H38O4	CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C	VVOIQBFMTVCINR-WWMZEODYSA-N	No	4.5	414.277	0
6919101	Pivalate			C5H9O2-	CC(C)(C)C(=O)[O-]	IUGYQRQAERSCNH-UHFFFAOYSA-M	No	1.8	101.06	-1
1318	1,10-phenanthroline	C00604		C12H8N2	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1	DGEZNRSVGBDHLK-UHFFFAOYSA-N	No	1.8	180.069	0
6049	EDTA	"C00284;D00052"	HMDB0015109	C10H16N2O8	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	KCXVZYZYPLLWCC-UHFFFAOYSA-N	No	-5.9	292.091	0
9949814	Edta disodium			C10H16N2Na2O8	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Na].[Na]	BDOYKFSQFYNPKF-UHFFFAOYSA-N	Yes	NA	338.07	0
2361	beta-naphthoflavone			C19H12O2	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43	OUGIDAPQYNCXRA-UHFFFAOYSA-N	No	4.4	272.084	0
980	4-Nitrophenol	C00870	"HMDB0001232;HMDB0062627"	C6H5NO3	C1=CC(=CC=C1[N+](=O)[O-])O	BTJIUGUIPKRLHP-UHFFFAOYSA-N	No	1.9	139.027	0
5282521	Tilmicosin	D02492		C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-XVFHVFLVSA-N	No	3.6	868.566	0
54708748	Streptolydigin			C32H44N2O9	CC1C2C=CC3(CO3)C(O2)(OC1C(C)C=C(C)C=CC(=C4C(=O)C(N(C4=O)C5CCC(C(O5)C)O)C(C)C(=O)NC)O)C	KVTPRMVXYZKLIG-NCAOFHFGSA-N	No	3.1	600.305	0
71309	Ceftiofur			C19H17N5O7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O	ZBHXIWJRIFEVQY-MLGOLLRUSA-N	No	0.2	523.029	0
3000540	lincomycin	"C06812;D00223"		C18H34N2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O	OJMMVQQUTAEWLP-KIDUDLJLSA-N	No	0.2	406.214	0
1369	82-76-8	C11326	HMDB0061854	C16H13NO3S	C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O	FWEOQOXTVHGIFQ-UHFFFAOYSA-N	No	3.5	299.062	0
121825	84806-27-9			C6H6FN3O4S	C1=C(C2=NON=C2C(=C1)S(=O)(=O)O)F.N	JXLHNMVSKXFWAO-UHFFFAOYSA-N	Yes	NA	235.006	0
10176589	dimethylarginine			C8H18N4O2	CN(C)C(CCCN=C(N)N)C(=O)O	NWGZOALPWZDXNG-LURJTMIESA-N	No	-3.2	202.143	0
28417	danazol	"C06938;D00289"	HMDB0002835	C22H27NO2	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5	POZRVZJJTULAOH-LHZXLZLDSA-N	No	3.8	337.204	0
107807	PERINDOPRIL	"C07706;D03753"	HMDB0014928	C19H32N2O5	CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O	IPVQLZZIHOAWMC-QXKUPLGCSA-N	No	0.9	368.231	0
24839622	Caninsulin			C257H383N65O77S6Zn	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2C=NC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2C=NC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN.[Zn]	LEMUFSYUPGXXCM-JNEQYSBXSA-N	Yes	NA	5869.574	0
60846	valsartan	D00400	HMDB0014323	C24H29N5O3	CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O	ACWBQPMHZXGDFX-QFIPXVFZSA-N	No	4.4	435.227	0
46733	IN 171			C18H28Br2N2	CC[N+](CC)(CC)CCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]	VVWYBGBTZWEMKT-UHFFFAOYSA-L	Yes	NA	432.06	0
4020	mazindol	D00367	HMDB0014718	C16H13ClN2O	C1CN2C(=N1)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O	ZPXSCAKFGYXMGA-UHFFFAOYSA-N	No	2.2	284.072	0
23666328	Sodium (S)-2-amino-4-carboxybutanoate hydrate			C5H10NNaO5	C(CC(=O)O)C(C(=O)[O-])N.O.[Na+]	GJBHGUUFMNITCI-QTNFYWBSSA-M	Yes	NA	187.046	0
5281807	Puerarin	C10524	HMDB0240265	C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	HKEAFJYKMMKDOR-VPRICQMDSA-N	No	0	416.111	0
125626	2-Ethyl-3-hydroxy-2,4,4-trimethyloxazolidine			C8H17NO2	CCC1(N(C(CO1)(C)C)O)C	WZZOSBRJFGEGCU-UHFFFAOYSA-N	No	1	159.126	0
115359	Albifylline			C13H20N4O3	CC(C)(CCCCN1C(=O)C2=C(N=CN2)N(C1=O)C)O	NWXULHNEYYFVMF-UHFFFAOYSA-N	No	1	280.154	0
5503	tolazamide	D00379	HMDB0014977	C14H21N3O3S	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2	OUDSBRTVNLOZBN-UHFFFAOYSA-N	No	1.5	311.13	0
3037918	Dimemorfan			C18H25N	CC1=CC2=C(CC3C4C2(CCCC4)CCN3C)C=C1	KBEZZLAAKIIPFK-NJAFHUGGSA-N	No	3.8	255.199	0
16135499	GLP-1			C149H226N40O45	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N	DTHNMHAUYICORS-KTKZVXAJSA-N	No	-14.2	3296.666	0
86711126	atp adenosine triphosphate			C20H32N10O26P6	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	JCZZVZLATUABDT-VQFZJOCSSA-N	Yes	NA	1013.991	0
9894947	193149-74-5			C20H13N6NaO11S2	COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]2=NC(=NN2C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]	VSIVTUIKYVGDCX-UHFFFAOYSA-M	Yes	NA	599.998	0
2051	AG-1478			C16H14ClN3O2	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC	GFNNBHLJANVSQV-UHFFFAOYSA-N	No	4	315.077	0
2061	Tyrphostin A25			C10H6N2O3	C1=C(C=C(C(=C1O)O)O)C=C(C#N)C#N	YZOFLYUAQDJWKV-UHFFFAOYSA-N	No	0.9	202.038	0
1756	4-phenyl-3-furoxancarbonitrile			C9H5N3O2	C1=CC=C(C=C1)C2=NO[N+](=C2C#N)[O-]	PMYJGTWUVVVOFO-UHFFFAOYSA-N	No	1.8	187.038	0
5282230	tranilast	D02027		C18H17NO5	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC	NZHGWWWHIYHZNX-CSKARUKUSA-N	No	3.2	327.111	0
457964	aphidicolin			C20H34O4	CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O	NOFOAYPPHIUXJR-APNQCZIXSA-N	No	2.5	338.246	0
24385	NICKEL CHLORIDE			Cl2Ni	Cl[Ni]Cl	QMMRZOWCJAIUJA-UHFFFAOYSA-L	No	NA	127.873	0
44259	staurosporine			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-FYTWVXJKSA-N	No	3.2	466.2	0
16130933	Irl 1620			C86H117N17O27	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O	DXPHNGAMYPPTBJ-TZMIJSMNSA-N	No	2.1	1819.83	0
9210	QUINAZOLINE			C8H6N2	C1=CC=C2C(=C1)C=NC=N2	JWVCLYRUEFBMGU-UHFFFAOYSA-N	No	1	130.053	0
2092	alfuzosin	D07124	HMDB0014490	C19H27N5O4	CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC	WNMJYKCGWZFFKR-UHFFFAOYSA-N	No	1.7	389.206	0
33625	INDORAMIN	D04531		C22H25N3O	C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43	JXZZEXZZKAWDSP-UHFFFAOYSA-N	No	4.1	347.2	0
148842	UPIDOSIN			C31H33N3O4	CC1=C(OC2=C(C1=O)C=CC=C2C(=O)NCCCN3CCN(CC3)C4=CC=CC=C4OC)C5=CC=CC=C5	DUCNHKDCVVSJLG-UHFFFAOYSA-N	No	4.8	511.247	0
5685	WB-4101			C19H23NO5	COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2	GYSZUJHYXCZAKI-UHFFFAOYSA-N	No	2.9	345.158	0
26388	Metopimazine	D05010		C22H27N3O3S2	CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)N	BQDBKDMTIJBJLA-UHFFFAOYSA-N	No	3.1	445.149	0
2240	artemisinin			C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-UHFFFAOYSA-N	No	2.8	282.147	0
4046	mefloquine		HMDB0014502	C17H16F6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	XEEQGYMUWCZPDN-UHFFFAOYSA-N	No	3.6	378.117	0
107926	Bretazenil	D03155		C19H20BrN3O3	CC(C)(C)OC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br	LWUDDYHYYNNIQI-ZDUSSCGKSA-N	No	3.1	417.069	0
118753574	AM1c9			C62H111N11O14	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C2C(CC(O2)CCO)C)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	JAMYKWXSCJFSSX-OKJSGIQHSA-N	No	4.7	1233.831	0
5359327	Strontium			Sr	[Sr]	CIOAGBVUUVVLOB-UHFFFAOYSA-N	No	NA	87.906	0
62924	fluticasone			C22H27F3O4S	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)O)C)O)F)C)F	MGNNYOODZCAHBA-AZYZPMHWSA-N	No	3.2	444.158	0
444036	FLUTICASONE PROPIONATE	D01708	HMDB0005036	C25H31F3O5S	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF	WMWTYOKRWGGJOA-CENSZEJFSA-N	No	4	500.184	0
5280483	Phylloquinone	"C02059;D00148"	HMDB0003555	C31H46O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C	MBWXNTAXLNYFJB-LKUDQCMESA-N	No	10.9	450.35	0
4812	Phylloquinone			C31H46O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C	MBWXNTAXLNYFJB-UHFFFAOYSA-N	No	10.9	450.35	0
5284607	VITAMIN K1		"HMDB0004198;HMDB0015157"	C31H46O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C	MBWXNTAXLNYFJB-NKFFZRIASA-N	No	10.9	450.35	0
60803	Sipatrigine	C13852		C15H16Cl3N5	CN1CCN(CC1)C2=NC=C(C(=N2)N)C3=CC(=CC(=C3Cl)Cl)Cl	PDOCBJADCWMDGL-UHFFFAOYSA-N	No	3.6	371.047	0
14982	Glycyrrhizic acid			C42H62O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C	LPLVUJXQOOQHMX-QWBHMCJMSA-N	No	3.7	822.404	0
3230	enoxolone			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-UHFFFAOYSA-N	No	6.4	470.34	0
3033	diclofenac	"C01690;D07816"	HMDB0014724	C14H11Cl2NO2	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	DCOPUUMXTXDBNB-UHFFFAOYSA-N	No	4.4	295.017	0
403788	5735-41-1			C7H7BO2	B1(C2=CC=CC=C2CO1)O	XOQABDOICLHPIS-UHFFFAOYSA-N	No	NA	134.054	0
5018304	Diclofenac sodium	D00904		C14H10Cl2NNaO2	C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl.[Na+]	KPHWPUGNDIVLNH-UHFFFAOYSA-M	Yes	NA	316.999	0
101995673	N-Cyanomethylmethamphetamine			C12H16N2	CC(CC1=CC=CC=C1)N(C)CC#N	CVCKCULRALGZGZ-NSHDSACASA-N	No	2.4	188.131	0
170705	N-Formylmethamphetamine			C11H15NO	CC(CC1=CC=CC=C1)N(C)C=O	GLSMSUZWTDVJMA-UHFFFAOYSA-N	No	2.1	177.115	0
65614	Formetorex			C10H13NO	CC(CC1=CC=CC=C1)NC=O	SGSYPSYCGPLSML-UHFFFAOYSA-N	No	1.9	163.1	0
3843063	Cyanoformaldehyde			C2HNO	C(=O)C#N	TUHMQDODLHWPCC-UHFFFAOYSA-N	No	-0.1	55.006	0
768	hydrogen cyanide	C01326	HMDB0060292	CHN	C#N	LELOWRISYMNNSU-UHFFFAOYSA-N	No	0.1	27.011	0
24414	BARIUM SULFATE	D02052		BaO4S	[O-]S(=O)(=O)[O-].[Ba+2]	TZCXTZWJZNENPQ-UHFFFAOYSA-L	Yes	NA	233.857	0
3743	ioxilan	D02161		C18H24I3N3O8	CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I	UUMLTINZBQPNGF-UHFFFAOYSA-N	No	-2.4	790.87	0
17732	2784-27-2		"HMDB0041905;HMDB0060598;HMDB0060972"	C15H12N2O3	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O	XEEDURHPFVXALT-UHFFFAOYSA-N	No	2.1	268.085	0
3690	ifosfamide	"C07047;D00343"	HMDB0015312	C7H15Cl2N2O2P	C1CN(P(=O)(OC1)NCCCl)CCCl	HOMGKSMUEGBAAB-UHFFFAOYSA-N	No	0.9	260.025	0
23662354	mesna	D01459		C2H5NaO3S2	C(CS(=O)(=O)[O-])S.[Na+]	XOGTZOOQQBDUSI-UHFFFAOYSA-M	Yes	NA	163.958	0
56842076	Formoterol fumarate mixture with beclomethasone dipropionate			C70H89ClN4O19	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O	XYKWKGQSIHWFGF-VBWBKVBCSA-N	Yes	NA	1324.581	0
448537	diethylstilbestrol	"C07620;D00577"		C18H20O2	CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	RGLYKWWBQGJZGM-ISLYRVAYSA-N	No	5.1	268.146	0
11700495	Florasulam	C18850		C12H8F3N5O3S	COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F	QZXATCCPQKOEIH-UHFFFAOYSA-N	No	1.6	359.03	0
134233	BrAnd			C21H31BrO3	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC(=O)CBr	MHVSXHSVOGMZQU-DQACUKESSA-N	No	5.1	410.146	0
3784	isradipine	D00349	HMDB0014415	C19H21N3O5	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC	HMJIYCCIJYRONP-UHFFFAOYSA-N	No	4.3	371.148	0
4927	promethazine	"C07404;D00494"	HMDB0015202	C17H20N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	PWWVAXIEGOYWEE-UHFFFAOYSA-N	No	4.8	284.135	0
10290809	Zinc-Copper couple			CuZn	[Cu].[Zn]	TVZPLCNGKSPOJA-UHFFFAOYSA-N	Yes	NA	126.859	0
736366	1-(1-Naphthyl)-2-thiourea	C19136		C11H10N2S	C1=CC=C2C(=C1)C=CC=C2NC(=S)N	PIVQQUNOTICCSA-UHFFFAOYSA-N	No	1.7	202.056	0
44339430	CHEMBL110111			C25H47NO9	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)OC1C(C(C(C(O1)CO)O)O)O)O	LEBBDRXHHNYZIA-LDUWYPJVSA-N	No	3.8	505.325	0
121943	CTK3F0563			C20H32O4	CCCCCC(C=CC=CCC=CC=CC(CCCC(=O)O)O)O	UXGXCGPWGSUMNI-RBUKOAKNSA-N	No	4	336.23	0
129590	11,12-Dhete			C20H32O4	CCCCCCCCC(C(CC=CC=CC=CC=CC(=O)O)O)O	FIEQPEXIQSRLJW-UHFFFAOYSA-N	No	5.2	336.23	0
91581	26046-85-5			C23H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C	SBNFWQZLDJGRLK-RTWAWAEBSA-N	No	6.2	350.188	0
16698	6419-19-8		HMDB0029807	C3H12NO9P3	C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O	YDONNITUKPKTIG-UHFFFAOYSA-N	No	-7.2	298.972	0
68831	Nicafenine			C24H19ClN4O3	C1=CC=C(C(=C1)C(=O)OCCNC(=O)C2=CN=CC=C2)NC3=C4C=CC(=CC4=NC=C3)Cl	XHMFPDMOPBXSDM-UHFFFAOYSA-N	No	4.7	446.115	0
64706	UNII-AC79L7PV2G	D03571		C54H56Cl2N8O10S2	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2	COCFKSXGORCFOW-VZHMHXRYSA-N	Yes	NA	1110.294	0
47728	59606-05-2			C14H21NO3	CC(C)NC1CCC2=C(C1O)C=CC(=C2CO)O	BRGJIYTULBITAY-UHFFFAOYSA-N	No	1.2	251.152	0
84727	4,4',6,6'-Tetrabromo-2,2'-biphenyldiol			C12H6Br4O2	C1=C(C=C(C(=C1Br)C2=C(C=C(C=C2O)Br)Br)O)Br	ZNJKDCNQQCLEFG-UHFFFAOYSA-N	No	5.6	501.706	0
124005	34620-76-3			C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)CO)O)O)O)O	FJCUPROCOFFUSR-GMMZZHHDSA-N	No	-11.5	828.275	0
164373	CHEMBL25045			C24H42N2OS3	CCCCCCCCC(C(=O)NC1=C(N=C(C=C1SC)C)SC)SCCCCCC	XAMYAYIMCKELIP-FQEVSTJZSA-N	No	8.8	470.246	0
73128	1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-			C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-IRXDYDNUSA-N	No	4.4	260.178	0
99708	Ephenamine			C15H17NO	CNC(C1=CC=CC=C1)C(C2=CC=CC=C2)O	BLDFSDCBQJUWFG-UHFFFAOYSA-N	No	2.2	227.131	0
85279	16093-66-6			C15H19NO3S	C[N+](C)(C)C1=CC=CC=C1.C1=CC=C(C=C1)S(=O)(=O)[O-]	XQQLGIPIFXUSET-UHFFFAOYSA-M	Yes	NA	293.109	0
188317	Anhydro-5alpha-cyprinol			C27H46O4	CC(CCCC1COC1)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C	UHVWHYLAKWRVGN-BBBUMGABSA-N	No	5	434.34	0
146351	3,3'-Diiodothyroacetic acid sulfate			C14H10I2O7S	C1=CC(=C(C=C1CC(=O)O)I)OC2=CC(=C(C=C2)OS(=O)(=O)O)I	SUWARELWVNPRLI-UHFFFAOYSA-N	No	3.3	575.824	0
41507	cis-Permethric acid			C8H10Cl2O2	CC1(C(C1C(=O)O)C=C(Cl)Cl)C	LLMLSUSAKZVFOA-INEUFUBQSA-N	No	3.3	208.006	0
83942	Erythromyclamine			C37H70N2O12	CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)N)C)O)(C)O	XCLJRCAJSCMIND-FRSXEBCHSA-N	No	3.5	734.493	0
128581	84109-08-0			C47H73ClN2O4	CCCCCCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O	MPVFAUXPXHGRPQ-UHFFFAOYSA-M	Yes	NA	764.526	0
25431	Suritozole	D05980		C10H10FN3S	CN1C(=NN(C1=S)C)C2=CC(=CC=C2)F	IWDUZEHNLHFBRZ-UHFFFAOYSA-N	No	1.9	223.058	0
19760	Dicyclohexylamine nitrate			C12H24N2O3	C1CCC(CC1)[NH2+]C2CCCCC2.[N+](=O)([O-])[O-]	XTVCLFHZFUWECQ-UHFFFAOYSA-O	Yes	NA	244.179	0
263466	Pro-gly-gly			C9H15N3O4	C1CC(NC1)C(=O)NCC(=O)NCC(=O)O	HAAQQNHQZBOWFO-UHFFFAOYSA-N	No	-3.7	229.106	0
494797	Cholesterol phosphate			C27H47O4P	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)O)C)C	AVTXVDFKYBVTKR-UHFFFAOYSA-N	No	7.4	466.321	0
168028	5-(2-Aminobutyl)-2-methylphenol			C11H17NO	CCC(CC1=CC(=C(C=C1)C)O)N	ZPDWHORJHVKVPL-UHFFFAOYSA-N	No	2.2	179.131	0
150955	150338-20-8			C10H14N2O2	C1=CC(=CC=C1CC(C(=O)O)N)CN	GNVNKFUEUXUWDV-VIFPVBQESA-N	No	-2.7	194.106	0
320696	NSC269142			C15H22O5	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)O)C)CO	PXEBOIUZEXXBGH-GTJZFRISSA-N	No	-1	282.147	0
158621	CHEMBL326373			C18H19ClN2O3	CNCC1CN(C(=O)O1)C2=CC=C(C=C2)OCC3=CC(=CC=C3)Cl	KYXSTSXVEXKFJI-UHFFFAOYSA-N	No	3.2	346.108	0
440551	l-phosphoarginine		HMDB0029438	C6H15N4O5P	C(CC(C(=O)O)N)CN=C(N)NP(=O)(O)O	CCTIOCVIZPCTGO-UHFFFAOYSA-N	No	-5.4	254.078	0
105050	(1S)-(+)-3-Carene			C10H16	CC1=CCC2C(C1)C2(C)C	BQOFWKZOCNGFEC-GKAPJAKFSA-N	No	2.8	136.125	0
266234	5'-Deoxy-5'-aminoadenosine			C10H14N6O3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CN)O)O	GVSGUDGNTHCZHI-UHFFFAOYSA-N	No	-1.3	266.113	0
31228	122-75-8			C20H28N2O4	CC(=O)O.CC(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2	MTRNNCLQPVCDLF-UHFFFAOYSA-N	Yes	NA	360.205	0
431721	Echitamine			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-UHFFFAOYSA-N	No	0.7	385.213	1
164083	Antiflammin P1			C45H82N12O14S2	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N	XVZUZGWPOCVGGZ-VYAJKLLMSA-N	No	-7.3	1078.551	0
25485	Dipropylene glycol methyl ether			C7H16O3	CC(CO)OCC(C)OC	CUDYYMUUJHLCGZ-UHFFFAOYSA-N	No	-0.1	148.11	0
133088	Spi-501			C24H35N5O5S	CCCCN1CCC(C1=O)(CCCN=C(N)N)NS(=O)(=O)C2=CC3=CC(=C(C=C3C=C2)OC)OC	JMAZXFNSNYUAQY-UHFFFAOYSA-N	No	2	505.236	0
132022	NSC656834			C14H17N7O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCN3C=CN=C3[N+](=O)[O-]	WMZHJZFCFREAFU-UHFFFAOYSA-N	No	0.1	347.134	0
169336	2-Hydroxyethyl 2-(4-chlorophenoxy)-2-methylpropanoate			C12H15ClO4	CC(C)(C(=O)OCCO)OC1=CC=C(C=C1)Cl	RFEZILPHQJCCMV-UHFFFAOYSA-N	No	2.3	258.066	0
84132	13985-65-4			C10H20CuN2O4S2	CSCCC(C(=O)[O-])N.CSCCC(C(=O)[O-])N.[Cu+2]	LSJMKNDGMJJRCI-SCGRZTRASA-L	Yes	NA	359.016	0
152196	11-Dodecynoic acid			C12H20O2	C#CCCCCCCCCCC(=O)O	VEWMMYQRMAYPIE-UHFFFAOYSA-N	No	3.9	196.146	0
86263	106362-30-5			C12H16N2	CN1CCC(=CC1)C2=CC=C(C=C2)N	JVEFUUSABCMFKJ-UHFFFAOYSA-N	No	1.5	188.131	0
119551	Holotoxin A1			C66H104O31	CC1C(C(C(C(O1)OC2C(C(C(CO2)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC)O)O)O)OC5CCC6(C(C5(C)C)CCC7C6=CCC89C7(CC(=O)C8C(OC9=O)(C)CCCC(=C)C)C)C)O)O)OC1C(C(C(CO1)O)OC1C(C(C(C(O1)CO)O)OC)O)O	ZFOUAAXBXISYFU-UHFFFAOYSA-N	No	-2.1	1392.656	0
132758	Cystic Fibrosis Transmembrane Conductance Regulator (505-511)			C35H56N8O10	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CO)C(=O)O)NC(=O)C(CC(=O)N)N	RAVIEOZVWGZGPK-ZXBNKOTBSA-N	No	-3.4	748.412	0
249187	Triacetyl 6-azauridine			C14H17N3O9	CC(=O)OCC1C(C(C(O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C	QQOBRRFOVWGIMD-UHFFFAOYSA-N	No	-0.2	371.096	0
99899	Ipomeamarone			C15H22O3	CC(C)CC(=O)CC1(CCC(O1)C2=COC=C2)C	WOFDWNOSFDVCDF-UHFFFAOYSA-N	No	2.3	250.157	0
127495	2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine			C11H24BNO2	B1(OC(C(O1)(C)C)(C)C)C(C(C)CC)N	VDECHCPFYLBXRO-UHFFFAOYSA-N	No	NA	213.19	0
71908	Pyridoxilate			C10H13NO6	CC1=NC=C(C(=C1O)CO)COC(C(=O)O)O	IZMRUZYKDJYBTG-UHFFFAOYSA-N	No	-1.2	243.074	0
132749	CHEMBL155358			C22H19ClN4O3	C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCC4=CC=NC=C4)C=C(C=C3)Cl	XDJPQOUDGROSEU-UHFFFAOYSA-N	No	3.2	422.115	0
126301	9-[4-aminobutyl(ethyl)amino]-2,3-dihydrobenzo[f]phthalazine-1,4-dione			C18H22N4O2	CCN(CCCCN)C1=CC2=C(C=C1)C=CC3=C2C(=O)NNC3=O	YXABPEFHTDVSNN-UHFFFAOYSA-N	No	2	326.174	0
163143	Normorphine 3-glucuronide			C22H25NO9	C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)OC6C(C(C(C(O6)C(=O)O)O)O)O)O	AZRPPLMNKUSBGC-DFMBEAGPSA-N	No	-3.5	447.153	0
299645	Brusatol			C26H32O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	ZZZYHIMVKOHVIH-UHFFFAOYSA-N	No	0.9	520.194	0
127711	Cholecystokinin (10-20)			C54H90N16O18	CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=CN=CN2)C(=O)O)N	JBWFYIDIZXNRQD-CQVFSJASSA-N	No	-9.7	1250.662	0
39237	42607-21-6			C10H11NO2S	C1C(NC(S1)C2=CC=CC=C2)C(=O)O	AZDYQBFYMBALBY-UHFFFAOYSA-N	No	-0.8	209.051	0
22304	Conjuncain			C17H29ClN2O3	CCCCOC1=C(C=CC(=C1)C(=O)OCC[NH+](CC)CC)N.[Cl-]	PRGUDWLMFLCODA-UHFFFAOYSA-N	Yes	NA	344.187	0
130049	UNII-4X7HA70UTT			C18H26N2O3	CCCCOC1=C(C=C(C=C1)CC2=CNC(=O)N2)OCCCC	AKGVCSQMFGTVBJ-UHFFFAOYSA-N	No	3.5	318.194	0
122149	PD 142893			C50H65N7O10	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=C(C=C3)C4=CC=CC=C4)NC(=O)C	IFDNLSRYZKUGIR-KXXXQFFTSA-N	No	5	923.479	0
107855	12-Deoxyphorbol 13-isobutyrate			C24H34O6	CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C(C)C	QSTFRCUXCBXJAW-CYZOKXGXSA-N	No	1.7	418.236	0
164705	Testosterone 17beta-carboxylic acid			C20H28O4	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)O)O)C	WOUANBAHNXSTSL-LBNQZNNSSA-N	No	3	332.199	0
17220	2491-17-0			C21H33N3O4S	CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(CCOCC1)CCN=C=NC2CCCCC2	GBCAVSYHPPARHX-UHFFFAOYSA-M	Yes	NA	423.219	0
6011	dromostanolone	C14605	HMDB0014996	C20H32O2	CC1CC2(C(CCC3C2CCC4(C3CCC4O)C)CC1=O)C	IKXILDNPCZPPRV-RFMGOVQKSA-N	No	4.2	304.24	0
153007	1-Cyano-2-hydroxy-3,4-epithiobutane			C5H7NOS	C1C(S1)C(CC#N)O	YHHMEZJFUCZIOV-UHFFFAOYSA-N	No	-0.2	129.025	0
201777	Hydroxylupanine hydrochloride			C15H25ClN2O2	C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)O.Cl	AYMJJTYUDBRBRA-MPNXSPFOSA-N	Yes	NA	300.16	0
92398	Morpholinyl doxorubicin			C31H35NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N6CCOCC6)O	SXCIMUIAZXOVIR-PUCKCBAPSA-N	No	1.7	613.216	0
33252	11-Hydroxy-delta(8)-thc			C21H30O3	CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)CO)C(=C1)O	LOUSQMWLMDHRIK-UHFFFAOYSA-N	No	4.5	330.219	0
88609	Mercury selenide			HgSe	[Se]=[Hg]	YQMLDSWXEQOSPP-UHFFFAOYSA-N	No	NA	281.887	0
439214	Acetoacetyl coa		HMDB0001484	C25H40N7O18P3S	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	OJFDKHTZOUZBOS-XBTRWLRFSA-N	No	-5.8	851.136	0
318774	NSC258312			C30H48O4	CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C	QGNVMEXLLPGQEV-UHFFFAOYSA-N	No	5.8	472.355	0
65544	UNII-7E9225W0A9			C19H26O3	CC12CCC3C(C1CCC2=O)CC(C4=CC(=O)CCC34C)O	WVAMBAWFDOYFOD-DQXCSHPPSA-N	No	1.5	302.188	0
129351	Y-20003			C14H18N2O	CC1=CC2=C(CCC(=O)N2)C3=C1CCCC3N	AIWZHSGWTLPBCV-UHFFFAOYSA-N	No	1.1	230.142	0
126366	S-Nitrosopenicillamine			C5H10N2O3S	CC(C)(C(C(=O)O)N)SN=O	QLPXHECKUSZTMH-VKHMYHEASA-N	No	-2.8	178.041	0
44161	CCRIS 2569			C9H12N2O	CC1=CC=C(C=C1)CN(C)N=O	SGJYQDLYKCDHNS-UHFFFAOYSA-N	No	2.1	164.095	0
151406	Buetts-pseudourea			C14H22N2O3S	CCCCN=C(NS(=O)(=O)C1=CC=C(C=C1)C)OCC	VFNXGUBMHYXORY-UHFFFAOYSA-N	No	3.2	298.135	0
115107	PBPO			C14H19NO3	CCCN1CCOC2C1COC3=C2C=C(C=C3)O	YOILXOMTHPUMRG-JSGCOSHPSA-N	No	2	249.136	0
631	2-amino-1-hydroxyoctadecan-3-one			C18H37NO2	CCCCCCCCCCCCCCCC(=O)C(CO)N	KBUNOSOGGAARKZ-UHFFFAOYSA-N	No	5.7	299.282	0
177413	GM237354			C29H40O6	CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5CC6C(C(O5)C)OCC6=C	GGMPSVPIOWGTTA-JZHLRACDSA-N	No	3.2	484.282	0
72235	Cibacron Brilliant Red 3B-A			C32H19ClN8Na4O14S4	C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C(=C3O)N=NC4=C(C=CC(=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)[O-])Cl)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]	NUZJNUDPZLPKAR-UHFFFAOYSA-J	Yes	NA	993.918	0
67136	121-30-2	C07460		C6H8ClN3O4S2	C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N	IHJCXVZDYSXXFT-UHFFFAOYSA-N	No	-0.5	284.964	0
128320	3'-Hydroxy-4'-methoxyflurbiprofen			C16H15FO4	CC(C1=CC(=C(C=C1)C2=CC(=C(C=C2)OC)O)F)C(=O)O	GOMCTEVDJGVPBD-UHFFFAOYSA-N	No	3.8	290.095	0
73404	Hydroxylupanine			C15H24N2O2	C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)O	JVYKIBAJVKEZSQ-YHQUGGNUSA-N	No	0.6	264.184	0
352542	Enmein	C09090		C20H26O6	CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C	MQOJPNKACWKUGI-CDKPERABSA-N	No	1.8	362.173	0
185944	ST 91			C13H20ClN3	CCC1=C(C(=CC=C1)CC)NC2=NCCN2.Cl	ZLRWFGBEDNTMEU-UHFFFAOYSA-N	Yes	NA	253.135	0
123194	3585-88-4			C11H14N2O3	CC(C)(C)[N+](=CC1=CC=C(C=C1)[N+](=O)[O-])[O-]	PITQLPMGJWCDRA-UHFFFAOYSA-N	No	1.1	222.1	0
133530	Ursodeoxyoxazoline			C28H47NO3	CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)(C5=NC(CO5)(C)C)O)C)O)C	WSLTVABVMRHQJH-YHVCFSJVSA-N	No	6.1	445.356	0
196413	Dioxocyclam			C10H20N4O2	C1CNCCNC(=O)CC(=O)NCCNC1	BGVLBVASHIQNIO-UHFFFAOYSA-N	No	-1.7	228.159	0
24671	Acid yellow 3	C20349		C18H9NNa2O8S2	C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=C(C=C(C=C4C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	FZUOVNMHEAPVBW-UHFFFAOYSA-L	Yes	NA	476.956	0
161338	L-Lysine thioctate			C14H28N2O4S2	C1CSSC1CCCCC(=O)O.C(CCN)CC(C(=O)O)N	WCHWQPTUXDMALZ-ZSCHJXSPSA-N	Yes	NA	352.149	0
128554	6-Anilino-1-naphthalenesulfonic acid			C16H13NO3S	C1=CC=C(C=C1)NC2=CC3=C(C=C2)C(=CC=C3)S(=O)(=O)O	RZKNDVLIIDRINE-UHFFFAOYSA-N	No	3.5	299.062	0
301081	36707-00-3			C13H15N5O6	C1=C(C(=O)C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C(=O)N	SPBWHPXCWJLQRU-UHFFFAOYSA-N	No	-1.9	337.102	0
441555	Asimicin	C08467		C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-WGCJABNLSA-N	No	9.7	622.481	0
120673	6-Fluoro-6-deoxy-d-glucopyranose			C6H11FO5	C(C1C(C(C(C(O1)O)O)O)O)F	SHFYXYMHVMDNPY-GASJEMHNSA-N	No	-2.1	182.059	0
176547	Desmethyllevoprotiline			C19H21NO	C1CC2(C3=CC=CC=C3C1C4=CC=CC=C42)CC(CN)O	MFFVUOWODXJKPA-UHFFFAOYSA-N	No	3.1	279.162	0
2235	19186-33-5			C11H15N5O3	C1C(C(C(C1N2C=NC3=C2N=CN=C3N)O)O)CO	UGRNVLGKAGREKS-UHFFFAOYSA-N	No	-0.5	265.117	0
173485	Kenazepine			C19H16BrClFN3O2	C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCNC(=O)CBr	RUMBKDGXDMTRBI-UHFFFAOYSA-N	No	2.4	451.01	0
55749	NSC 293015			C23H26ClNO4	CC[NH+](CC)CCOC(=O)CC1=CC=CC2=C1OC(=CC2=O)C3=CC=CC=C3.[Cl-]	WDVNOYDPVLEXLL-UHFFFAOYSA-N	Yes	NA	415.155	0
9964	4-(Trifluoromethyl)aniline			C7H6F3N	C1=CC(=CC=C1C(F)(F)F)N	ODGIMMLDVSWADK-UHFFFAOYSA-N	No	2.4	161.045	0
133393	7-Benzylcysteinyl-4-methylcoumarinylamide			C20H20N2O3S	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CSCC3=CC=CC=C3)N	WSBODWFAIQZWSU-QGZVFWFLSA-N	No	2.7	368.119	0
122017	ZK 91587			C25H32O5	CC12CCC(=O)C=C1CC(C3C2CCC4(C3C5CC5C46CCC(=O)O6)C)C(=O)OC	YDIQJONNFLVNGD-FPMRONRSSA-N	No	2.1	412.225	0
125464	Cgs 20111			C17H12N2O3	C1=CC=C2C(=C1)C(=CC(=O)C2=O)NC3=CC=CC=C3C(=O)N	SSQRSFRGWPSLET-UHFFFAOYSA-N	No	2.2	292.085	0
173197	Mome-dmsa			C5H8O4S2	COC(=O)C(C(C(=O)O)S)S	GELAOSIUBCMYGY-GBXIJSLDSA-N	No	0.4	195.986	0
66425	2-Methylestradiol			C19H26O2	CC1=C(C=C2CCC3C(C2=C1)CCC4(C3CCC4O)C)O	PAZNMSHBVDFVSA-NNYOOSKESA-N	No	4.4	286.193	0
310900	Borrelidin			C28H43NO6	CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C	OJCKRNPLOZHAOU-UHFFFAOYSA-N	No	5.6	489.309	0
121964	A-71623			C44H56N8O9	CC1=CC=CC=C1NC(=O)NCCCCC(C(=O)NC(CC(=O)O)C(=O)N(C)C(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)C	KNHCBYMGWWTGSO-ZYADHFCISA-N	No	3.9	840.417	0
384525	4-Benzothiazol-2-yl-2-methyl-phenylamine			C14H12N2S	CC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)N	IDBCUMFOZBUJCL-UHFFFAOYSA-N	No	3.9	240.072	0
250873	13-Hydroxylupanine			C15H24N2O2	C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)O	JVYKIBAJVKEZSQ-UHFFFAOYSA-N	No	0.6	264.184	0
146247	BDNP			C36H68N4O2	CCCCCCCCCCN1CCCC(C1)C(=O)N2CCN(CC2)C(=O)C3CCCN(C3)CCCCCCCCCC	IVCWGAIYDLMKAJ-UHFFFAOYSA-N	No	9	588.534	0
131625	N(alpha)-Tosyl-glycyl-3-amidinophenylalanine			C19H22N4O5S	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)NC(CC2=CC=CC(=C2)C(=N)N)C(=O)O	RSQLYPYEBNVFAQ-INIZCTEOSA-N	No	1.1	418.131	0
197313	139886-03-6			C7H12N2O	CON=CC1=CCCNC1	YIQBHPFHKPIDSO-UHFFFAOYSA-N	No	0.3	140.095	0
189039	Cholesterol glucuronide			C33H54O7	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C	IJLBJBCDNYOWPJ-WWDBQNETSA-N	No	7.2	562.387	0
134981	Sch-32651			C14H15ClN4O	CC1=C(N2C=CN=C(C2=N1)OCC3=CC=CC=C3)N.Cl	PMZOKIXJLLVLEO-UHFFFAOYSA-N	Yes	NA	290.093	0
124301	N-(o-Aminobenzoyloxy)succinimide			C11H10N2O4	C1CC(=O)N(C1=O)OC(=O)C2=CC=CC=C2N	DRXOKQWAMJXUJN-UHFFFAOYSA-N	No	0.8	234.064	0
125542	N-(4-Aminobenzoyloxy)succinimide			C11H10N2O4	C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)N	YCFHABLYVYPXAP-UHFFFAOYSA-N	No	0.2	234.064	0
282013	Prunin		HMDB0140590	C21H22O10	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O	DLIKSSGEMUFQOK-UHFFFAOYSA-N	No	0.6	434.121	0
194104	Bursopoietin			C14H25N7O3	C1=NC=NC1CC(C(=O)NCC(=O)N)NC(=O)C(CCCCN)N	SHAVAUDERMUSPN-DVRYWGNFSA-N	No	-3.2	339.202	0
131279	ICI 151291			C16H13F2N3O	C1=CC(=CC=C1C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F	OGZYWIZILQBEJI-UHFFFAOYSA-N	No	2.3	301.103	0
174110	5-Fluorouracil tromethamine			C8H14FN3O5	C1=C(C(=O)NC(=O)N1)F.C(C(CO)(CO)N)O	UTTUAALGDKCAGB-UHFFFAOYSA-N	Yes	NA	251.092	0
128445	Hemorphin 5			C34H43N7O9	CC(C(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N)O	BBCFBYGABSQIKP-OOTSGESESA-N	No	-2.9	693.312	0
131999	AC1L3078			C8H11ClIN3O	C1=CC(=NC=C1I)C(=O)NCCN.Cl	USGHEKQOGYAEKH-UHFFFAOYSA-N	Yes	NA	326.964	0
340484	pNP-beta-D-Xyl			C11H13NO7	C1C(C(C(C(O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O	MLJYKRYCCUGBBV-UHFFFAOYSA-N	No	-0.3	271.069	0
100521	5'-O-Pivaloylthymidine			C15H22N2O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C(C)(C)C)O	BRNFAYVGWLKRPV-HBNTYKKESA-N	No	0.3	326.148	0
9465	2-Fluoro-dl-phenylalanine			C9H10FNO2	C1=CC=C(C(=C1)CC(C(=O)O)N)F	NYCRCTMDYITATC-UHFFFAOYSA-N	No	-1.3	183.07	0
125346	Hyodeoxyoxazoline			C28H47NO3	CC(CCC1=NC(CO1)(C)C)C2CCC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)O)C	GDHKZXQQQIMYAM-UYYKWOEPSA-N	No	5.5	445.356	0
87862	S-n-Butylisothiourea			C5H12N2S	CCCCSC(=N)N	BPMPPVUBRPXMNX-UHFFFAOYSA-N	No	1.4	132.072	0
149125	Desoxohypericin hexaacetate			C42H30O12	CC1=C2C3=C(C=C(C4=CC5=C6C(=C(C=C5OC(=O)C)OC(=O)C)C7=C(C=C(C8=C7C(=C2C(=C8)C(=C1)OC(=O)C)C6=C43)OC(=O)C)OC(=O)C)OC(=O)C)C	YOXPUNVRTABBAI-UHFFFAOYSA-N	No	7.2	726.174	0
73198	Sophoraflavanone G			C25H28O6	CC(=CCC(CC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)O)C(=C)C)C	XRYVAQQLDYTHCL-UHFFFAOYSA-N	No	5.8	424.189	0
123992	MK 771			C16H22N6O4S	C1CC(NC(=O)C1)C(=O)NC(CC2=CN=CN2)C(=O)N3CSCC3C(=O)N	OGUDACTYCTVDNZ-UHFFFAOYSA-N	No	-2.1	394.142	0
158334	Spiramycin I			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-SQVNBSCLSA-N	No	2.1	842.514	0
159564	122507-47-5			C30H38ClN5O7S2	CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=C(C=C2)Cl)NC(=O)C(CC3=CC=C(C=C3)O)N)C	VTVUYFFDQHWCTJ-WMIMKTLMSA-N	No	0	679.19	0
125875	Methyl 1,2,3,4-tetrahydro-3-hydroxymethyl-beta-carboline-2-carbodithioate			C14H16N2OS2	CSC(=S)N1CC2=C(CC1CO)C3=CC=CC=C3N2	IFUFGCHZTXPRII-VIFPVBQESA-N	No	2.3	292.07	0
146328	7-Methylursodeoxycholic acid			C25H42O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)(C)O)C	AWOYSFVQDVPMBW-RSXMVHONSA-N	No	5.1	406.308	0
11293	UNII-20N4C0M8NM			C19H17N3	C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N	AFAIELJLZYUNPW-UHFFFAOYSA-N	No	3.3	287.142	0
129518	107190-22-7			C20H22Cl2N2O2	CN1C2=C(C=C(C=C2)Cl)C(=C1C3=CN=CC=C3)CCCCCC(=O)O.Cl	LIQJLEFPDRONRJ-UHFFFAOYSA-N	Yes	NA	392.106	0
132792	U-93385			C16H22N2O	CCCN1CCC2C1CCC3=CC=CC(=C23)C(=O)N	JSZBRMZCAIJCKB-TZMCWYRMSA-N	No	2.4	258.173	0
10965	2-Chloroethyl methyl sulfide			C3H7ClS	CSCCCl	MYFKLQFBFSHBPA-UHFFFAOYSA-N	No	1.5	109.996	0
107205	1,3-Cyclohexanedicarboxylic acid			C8H12O4	C1CC(CC(C1)C(=O)O)C(=O)O	XBZSBBLNHFMTEB-UHFFFAOYSA-N	No	0.7	172.074	0
196502	L 363568			C44H54N8O7	CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CC=CC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C=O)NC(=O)C(CCCCN)N)O	WNFMQQRLCXKKFH-FRAGMDTNSA-N	No	2.2	806.412	0
122642	A2'p5'A2'p5'A			C30H37N15O16P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6=C5N=CN=C6N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C8N=CN=C9N)CO)O)O)O)O	CBJIAGXLQBYGOU-UHFFFAOYSA-N	No	-7	925.202	0
77793	4'-Methoxyflavone			C16H12O3	COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	OMICQBVLCVRFGN-UHFFFAOYSA-N	No	3.5	252.079	0
68304	Dyclonine hydrochloride	D00735		C18H28ClNO2	CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2.Cl	KNZADIMHVBBPOA-UHFFFAOYSA-N	Yes	NA	325.181	0
34318	S 18506			C8H6N4O4	C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NOC(=N2)N	RMZNNIOKNRDECR-UHFFFAOYSA-N	No	1.3	222.039	0
168207	TDCM			C76H146O15	CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)COC(=O)C(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O	LFRXCNXVZHVRSE-JEZACWOJSA-N	No	24.9	1299.066	0
133045	TLK-286			C26H40Cl4N5O10PS	C1=CC=C(C=C1)C(C(=O)O)N(C(=O)CCC(C(=O)O)N)C(=O)C(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)N	VESKBLGTHHPZJF-QNWVGRARSA-N	No	-4.3	787.096	0
11957	N-Nitroso-N-methylaniline			C7H8N2O	CN(C1=CC=CC=C1)N=O	MAXCWSIJKVASQC-UHFFFAOYSA-N	No	1.7	136.064	0
17253	1,2-Benzanthraquinone			C18H10O2	C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC=C4C3=O	LHMRXAIRPKSGDE-UHFFFAOYSA-N	No	4.1	258.068	0
31800	Bevonium			C22H28NO3+	C[N+]1(CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	UHUMRJKDOOEQIG-UHFFFAOYSA-N	No	3.6	354.207	1
196640	5-S-Cysteinyl-glycyldopa			C14H19N3O7S	C1=C(C=C(C(=C1O)O)SCC(C(=O)NCC(=O)O)N)CC(C(=O)O)N	BEKGUNWQTPPXTG-YUMQZZPRSA-N	No	-5.9	373.094	0
146797	Bupravaquone			C20H24O3	CC(C)(C)C1CCC(CC1)C2=C(C3=CC=CC=C3C(=O)C2=O)O	PZQFWEVFWWOGCO-UHFFFAOYSA-N	No	4.8	312.173	0
164462	Copper benzochlorin			C42H52ClCuN5	CCC1=C(C2=NC1=CC3=C(C(=C([N-]3)C(=CN(C)C)C4=NC5=C(C=CC=C5C4(CC)CC)C6=NC(=C2)C(=C6CC)CC)CC)CC)CC.[Cl-].[Cu+2]	RSDZGRLHEQWQBK-UHFFFAOYSA-M	Yes	NA	724.321	0
195517	Eth 5282			C45H86N6O6	CCCCCCCN(C)C(=O)CC(=O)NCCCCCCN(CCCCCCNC(=O)CC(=O)N(C)CCCCCCC)C(=O)CC(=O)N(C)CCCCCCC	MOKVMVLYDQMBRL-UHFFFAOYSA-N	No	8.7	806.661	0
150888	1147-29-1			C14H14O4	CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O	YRAQEMCYCSSHJG-UHFFFAOYSA-N	No	1.9	246.089	0
165609	14-Demethyllanosterol			C29H48O	CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C	CHGIKSSZNBCNDW-QGBOJXOESA-N	No	8.4	412.371	0
165120	Salicylglutamic acid			C12H13NO6	C1=CC=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)O	SLCAFYIDOSJSMB-QMMMGPOBSA-N	No	0.9	267.074	0
332426	Syringaresinol			C22H26O8	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	KOWMJRJXZMEZLD-VGBAVMOLSA-N	No	2.2	418.163	0
2168	67467-83-8			C21H35NO	CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2CC(OC(C2)C)C	MQHLMHIZUIDKOO-UHFFFAOYSA-N	No	5.7	317.272	0
15722	1798-50-1			C18H22ClNO	C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O.Cl	LBRAWKGGVUCSOX-UHFFFAOYSA-N	Yes	NA	303.139	0
68833	Quisultazine			C21H25N3O2S2	CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C4CN5CCC4CC5	HTHHBTMNLHMBHQ-UHFFFAOYSA-N	No	3.5	415.139	0
197612	OPOME			C24H30FN3O6	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)OCOC(=O)C(C)(C)C	CCFRFJQUCAZPTP-UHFFFAOYSA-N	No	3.1	475.212	0
74002	Antimony oxide (Sb2O4)			O4Sb2	O=[Sb]O[Sb](=O)=O	AHBGXHAWSHTPOM-UHFFFAOYSA-N	No	NA	307.788	0
161104	Cloperastine hydrochloride	D01609		C20H25Cl2NO	C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl	UNPLRYRWJLTVAE-UHFFFAOYSA-N	Yes	NA	365.131	0
168089	Ftorin			C20H22F3NO4	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCC)C)C	ACZJZGLXRPZSLI-UHFFFAOYSA-N	No	4.2	397.15	0
124158	11-Oxo-thc			C21H28O3	CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C=O)C(=C1)O	BGIBNWZALWRTHR-IAGOWNOFSA-N	No	5	328.204	0
66842	2-Fluoroestradiol			C18H23FO2	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)F)O	HDPXSAXRLVDBIR-XSSYPUMDSA-N	No	4.1	290.168	0
194584	Dppaap			C30H39N7O7	COC(=O)C1=CC(=CC(=C1)NC(CCCN=C(N)N)C(=O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)N)C(=O)OC	GYYNJNKGUIYHTB-SGNDLWITSA-N	No	1.1	609.291	0
131817	A-71497			C19H16ClF3N4O2	C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C=O)F.Cl	UQBUZDRNWMGDOY-UHFFFAOYSA-N	Yes	NA	424.091	0
119376	GR 113808			C19H27N3O4S	CN1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C	MOZPSIXKYJUTKI-UHFFFAOYSA-N	No	1.7	393.172	0
167658	Udp-glucosamine	C02200		C15H25N3O16P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)N)O)O	CYKLRRKFBPBYEI-NQQHDEILSA-N	No	-9.2	565.071	0
177868	RPR-102341			C18H17FN4O3	CC1(CN(C1)C2=CC3=NC4=C(C=C3C=C2F)C(=O)C(=CN4C)C(=O)O)N	DXXRUGBJXBQBCB-UHFFFAOYSA-N	No	-0.4	356.128	0
53292	alpha-Chlorohydrin mono-4-acetamidobenzoate			C12H14ClNO4	CC(=O)NC1=CC=C(C=C1)C(=O)OCC(CCl)O	XOEKQGPIEBPNEV-UHFFFAOYSA-N	No	0.9	271.061	0
155661	3-Palmitoylcatechin			C31H44O7	CCCCCCCCCCCCCCCC(=O)OC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)O	HZXGLEQMLNKLOA-IGYGKHONSA-N	No	8.3	528.309	0
128036	phenyl 4-carbamimidoylbenzoate			C14H12N2O2	C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C(=N)N	IGTONLPXDLZDKC-UHFFFAOYSA-N	No	2.6	240.09	0
234823	Eudesmin			C22H26O6	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	PEUUVVGQIVMSAW-UHFFFAOYSA-N	No	2.9	386.173	0
162932	Ethynodiol testosterone ester			C43H58O6	CC12CCC3C(C1CCC2OC(=O)CCC(=O)OC4CCC5C6CCC7(C(C6CCC5=C4)CCC7(C#C)O)C)CCC8=CC(=O)CCC38C	SXTNFDJCRGXTJI-KOLYNAKGSA-N	No	6.9	670.423	0
72046	Ilatreotide			C61H86N10O20S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NCC6(C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C(=O)NC(CO)C(C)O)O	FYSDQQZUTAKKQX-CULBQIHKSA-N	No	-2.5	1342.546	0
171326	Poteseptyl			C26H32N8O5S	CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	AKGUWOMZIXATDO-UHFFFAOYSA-N	Yes	NA	568.222	0
187079	Emd-53998			C22H23N3O4S	CC1C(=NNC(=O)S1)C2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC(=C(C=C4)OC)OC	IZLRMTJLQCLMKF-UHFFFAOYSA-N	No	3.8	425.141	0
15364	Thelmesan			C20H44ClN	CCCCCCCCCCCCCCCCCC[NH+](C)C.[Cl-]	PFKRTWCFCOUBHS-UHFFFAOYSA-N	Yes	NA	333.316	0
32747	diethyllead(2+)			C4H10Pb+2	CC[Pb+2]CC	WLOMQVGEGHPYPQ-UHFFFAOYSA-N	No	NA	266.055	2
67298	2-Chloroaniline hydrochloride			C6H7Cl2N	C1=CC=C(C(=C1)N)Cl.Cl	DRGIDRZFKRLQTE-UHFFFAOYSA-N	Yes	NA	162.996	0
128829	UNII-735I61KD23			C18H21NO5S	CC(C(C(=O)C1=CC=CC=C1)SC(=O)C)C(=O)N2CCCC2C(=O)O	FLRNAFWKDUMBPC-PJODQICGSA-N	No	2.2	363.114	0
184227	Sch-40120			C18H15ClN2O	C1CCC2=C(C1)C(=O)C3=C(N2C4=CC(=CC=C4)Cl)N=CC=C3	SLPWZBSWUHLVRY-UHFFFAOYSA-N	No	4.4	310.087	0
193345	2271-31-0			C20H32O2	CCC=CCC=CCC=CCCCCC=CCCCC(=O)O	JDKIKEYFSJUYJZ-UHFFFAOYSA-N	No	6	304.24	0
205955	Dacopafant			C12H11N3OS	C1C2=C(C=CN2C(S1)C3=CN=CC=C3)C(=O)N	ARFOASMERCHFBY-GFCCVEGCSA-N	No	0.5	245.062	0
168602	Dmaema-AN			C11H18N2O2	CC(=C)C(=O)OCCN(C)C.C=CC#N	QROVKQMSKSPZNB-UHFFFAOYSA-N	Yes	NA	210.137	0
71132	Cloridarol	D07160		C15H11ClO2	C1=CC=C2C(=C1)C=C(O2)C(C3=CC=C(C=C3)Cl)O	KBFBRIPYVVGWRS-UHFFFAOYSA-N	No	3.8	258.045	0
489640	7'-Trifluoromethyldihydrocinchonidine			C20H23F3N2O	CCC1CN2CCC1CC2C(C3=C4C=CC(=CC4=NC=C3)C(F)(F)F)O	QFVZIFGMGPEWHZ-UHFFFAOYSA-N	No	3.8	364.176	0
170367	Aceclidine hydrochloride			C9H16ClNO2	CC(=O)OC1CN2CCC1CC2.Cl	LWWSARSTZGNKGV-UHFFFAOYSA-N	Yes	NA	205.087	0
67422	1,2-Dianilinoethane			C14H16N2	C1=CC=C(C=C1)NCCNC2=CC=CC=C2	NOUUUQMKVOUUNR-UHFFFAOYSA-N	No	3.6	212.131	0
135762	2-Butenamide, N-(diaminophosphinyl)-3-methyl-			C5H12N3O2P	CC(=CC(=O)NP(=O)(N)N)C	GRBXSTSPVKSFLT-UHFFFAOYSA-N	No	-1.2	177.067	0
18300	Benzo[a]pyrene-1,6-dione			C20H10O2	C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C=C5)C2=O	OXWHZARNAGLRFL-UHFFFAOYSA-N	No	4.3	282.068	0
475825	STREPTOTHRICINS			C19H34N8O8	C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCCN)N)O	NRAUADCLPJTGSF-WJPMJIHPSA-N	No	-5.5	502.25	0
74997	TMRIA			C26H25ClIN3O4	CN(C)C1=CC(=C2C(=C1)OC3=CC(=[N+](C)C)C=CC3=C2C4=CC=CC=C4C(=O)O)NC(=O)CI.[Cl-]	CSFWHPXNORHQTJ-UHFFFAOYSA-N	Yes	NA	605.058	0
219028	Cdpc-phospholipid			C50H68N5O10P	CCCCCCCCOC1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)OCCCCCCCC	JIEHVFNLWXQWOB-QSCHNALKSA-N	No	12.4	929.47	0
83843	Daunomycinone			C21H18O8	CC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)O)O	YOFDHOWPGULAQF-MQJDWESPSA-N	No	2.2	398.1	0
122157	1-(4-methoxyphenyl)pyridinium			C12H12NO+	COC1=CC=C(C=C1)[N+]2=CC=CC=C2	MQZMAANIXZONAE-UHFFFAOYSA-N	No	2.6	186.092	1
160295	Lipid Y			C50H96NO13P	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O	DTLGGSIACOCTBL-NWHLJVKFSA-N	No	14.6	949.662	0
114517	Ammonium 2-mercaptopropionate			C3H9NO2S	CC(C(=O)O)S.N	VHFSMDHANDABQK-UHFFFAOYSA-N	Yes	NA	123.035	0
128012	5-Hydroxy-4-methoxypropafenone			C22H29NO5	CCCNCC(COC1=CC(=C(C=C1C(=O)CCC2=CC=CC=C2)O)OC)O	RZWMKJCSRSDORO-UHFFFAOYSA-N	No	2.9	387.205	0
73624	Bouvardin			C40H48N6O10	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C	TWOWSRSKGJSZHZ-ZRCCEHQSSA-N	No	1.9	772.343	0
134355	Orf-13811			C40H66CaO10	CC(CCCC1(C2CCC(O2)(CO1)CC(=O)[O-])C)C(CC=C(C)C)O.CC(CCCC1(C2CCC(O2)(CO1)CC(=O)[O-])C)C(CC=C(C)C)O.[Ca+2]	CYGFELACLUIGFX-UHFFFAOYSA-L	Yes	NA	746.428	0
135931	Mtp 1403			C11H17N5OS	C1CC2=C(C(=NC(=N2)N)N3CCNCC3)OC1S	LHDFFVSZPRCXMU-UHFFFAOYSA-N	No	0.5	267.115	0
195347	121809-80-1			C17H16Cl2N2O4	CC(C)(C(=O)O)OC1=CC=C(C=C1)NC(=O)NC2=CC(=CC(=C2)Cl)Cl	OYJPTSMWFKGZJM-UHFFFAOYSA-N	No	3.8	382.049	0
66851	4-Nitrophenyldiazonium			C6H4N3O2+	C1=CC(=CC=C1[N+]#N)[N+](=O)[O-]	ICMFHHGKLRTCBM-UHFFFAOYSA-N	No	2.5	150.03	1
128385	B 4146			C50H71N15O12S2	CC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(=O)C(C(C2=CC=CS2)C3=CC=CS3)N)C(CCCN=C(N)N)(C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N)C(=O)OC(=O)CNC(=O)C5CC(CN5)O)N	AQHOAWGFFNLKGK-MHTRQXILSA-N	No	-3.5	1137.485	0
133523	Nbd-chol			C40H61N5O7	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCOCCOCCNC5=CC=C(C6=NON=C56)[N+](=O)[O-])C)C	PYDIBDVAHXFICD-TYSIZKDBSA-N	No	9.4	723.457	0
497178	Physalin B			C28H30O9	CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	HVTFEHJSUSPQBK-PUDYPEDTSA-N	No	0.8	510.189	0
159480	SdC28			C9H14N3O6PS	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)O)O	FHBXKBNKQMSUIJ-SHYZEUOFSA-N	No	-1.7	323.034	0
19004	CLIDINIUM BROMIDE	D00716		C22H26BrNO3	C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-]	GKEGFOKQMZHVOW-UHFFFAOYSA-M	Yes	NA	431.11	0
441075	Cupreine	C06530		C19H22N2O2	C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O	VJFMSYZSFUWQPZ-BPBOJLQBSA-N	No	2.6	310.168	0
100552	5'-Chloroarabinosylcytosine			C9H12ClN3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CCl)O)O	BPGIZMWGUQVFSE-CCXZUQQUSA-N	No	-1.1	261.052	0
181442	Sch-51048			C37H42F2N8O3	CCC(CC)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	OPFHZSVWSCMEPV-AYAMJOBCSA-N	No	5.7	684.335	0
129327	FG 8119			C17H15N5O2	CN1CC2=C(N=CN2C3=CC=CC=C3C1=O)C4=NOC(=N4)C5CC5	YZIWCURGXWGKPE-UHFFFAOYSA-N	No	1.2	321.123	0
125582	Succinimidyl 6-hydrazinonicotinate			C10H10N4O4	C1CC(=O)N(C1=O)OC(=O)C2=CN=C(C=C2)NN	XGKCDJAWQUZXSJ-UHFFFAOYSA-N	No	-0.6	250.07	0
15951	TRIETAZINE	C18814		C9H16ClN5	CCNC1=NC(=NC(=N1)Cl)N(CC)CC	HFBWPRKWDIRYNX-UHFFFAOYSA-N	No	3.3	229.109	0
134988	85394-14-5			C14H23NO3	CCCCCC=C(C(=O)O)NC(=O)C1CC1(C)C	WIESNNVNXBYTFK-UHFFFAOYSA-N	No	3.3	253.168	0
171440	55362-18-0			C15H19ClN2O2	CC(C)(C)C(C(N1C=CN=C1)OC2=CC=C(C=C2)Cl)O	JRGUJQIBKGUMHR-UHFFFAOYSA-N	No	3.5	294.114	0
86218	126247-33-4			C19H29FN2O3	CCN1CCCC1CNC(=O)C2=CC(=CC(=C2OC)OC)CCCF	CRDCKDWZBHLFAS-UHFFFAOYSA-N	No	2.4	352.216	0
21220	SULFOSUCCINIC ACID		HMDB0040585	C4H6O7S	C(C(C(=O)O)S(=O)(=O)O)C(=O)O	ULUAUXLGCMPNKK-UHFFFAOYSA-N	No	-1.8	197.983	0
146963	Cgs 18102A			C16H24ClNO2	CCCN1CCCC2C1COC3=C2C(=CC=C3)OC.Cl	IIARBXRSECAIPI-KZCZEQIWSA-N	Yes	NA	297.15	0
114851	1-Naphthyl glucuronide	C11586		C16H16O7	C1=CC=C2C(=C1)C=CC=C2OC3C(C(C(C(O3)C(=O)O)O)O)O	KEQWBZWOGRCILF-JHZZJYKESA-N	No	1.3	320.09	0
195661	3-Apgh			C29H43NO18	CC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCCN)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	MIQAOWCTIUUTSC-NFBYRGHGSA-N	No	-1.3	693.248	0
131906	UNII-YVO8LE53MI			C24H26FN3O2	COC1=CC2=C(C=CC=C2N3CCN(CC3)CCNC(=O)C4=CC=C(C=C4)F)C=C1	IFMQODYDAUKKEN-UHFFFAOYSA-N	No	4.2	407.201	0
442292	picrotoxinin	C09529		C15H16O6	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C	PIMZUZSSNYHVCU-YKWPQBAZSA-N	No	0.5	292.095	0
100098	Glutamylalanine			C8H14N2O5	CC(C(=O)O)NC(=O)C(CCC(=O)O)N	JZDHUJAFXGNDSB-UHFFFAOYSA-N	No	-3.8	218.09	0
122695	BMS-181184			C39H41NO20	CC1C(C(C(C(O1)OC2C(C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(CO)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)OC7C(C(C(CO7)O)O)O)O	AXPBRQZJFXIYTD-PWEAUJHISA-N	No	-0.9	843.222	0
157408	Dynorphin amide (1-10)			C57H92N20O11	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	AQZMRRKJJIQBDF-RAMXHLMLSA-N	No	-2.3	1232.725	0
130702	Skf 95654			C16H15N3O2	CC1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CC(=O)C=C3	OOTPDLYEDHRWNL-UHFFFAOYSA-N	No	1.4	281.116	0
102588	Cystine, di-2-naphthylamide			C26H26N4O2S2	C1=CC=C2C=C(C=CC2=C1)NC(=O)C(CSSCC(C(=O)NC3=CC4=CC=CC=C4C=C3)N)N	REEVAJUPLLWYBH-UHFFFAOYSA-N	No	3.4	490.15	0
101561	tetrose			C4H8O4	C(C(C(C=O)O)O)O	YTBSYETUWUMLBZ-UHFFFAOYSA-N	No	-2.2	120.042	0
123784	2-(Pyrrolidin-2-yl)acetic acid		HMDB0029444	C6H11NO2	C1CC(NC1)CC(=O)O	ADSALMJPJUKESW-UHFFFAOYSA-N	No	-2.4	129.079	0
15325	2,4-DINITROPHENYL THIOCYANATE			C7H3N3O4S	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N	XQDQRCRASHAZBA-UHFFFAOYSA-N	No	2	224.984	0
125246	CHEMBL15887			C16H25NO2	CCCN(CCC)C1CCC2=CC(=C(C=C2C1)O)O	YNJJGTRJAAGQAD-UHFFFAOYSA-N	No	3.8	263.189	0
337313	penitrem A			C37H44ClNO6	CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O	JDUWHZOLEDOQSR-JHMXYHNCSA-N	No	3.8	633.286	0
7804	1,4-Dibromobenzene			C6H4Br2	C1=CC(=CC=C1Br)Br	SWJPEBQEEAHIGZ-UHFFFAOYSA-N	No	3.8	235.866	0
41498	17-beta-BA-19-NT			C20H27BrO3	CC12CCC3C(C1CCC2OC(=O)CBr)CCC4=CC(=O)CCC34	LUHNMRYTDWWUNV-RJFAQORQSA-N	No	4	394.114	0
15953	Butyl methanesulfonate			C5H12O3S	CCCCOS(=O)(=O)C	LFLBHTZRLVHUQC-UHFFFAOYSA-N	No	0.9	152.051	0
188316	Moslosooflavone			C17H14O5	COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)OC	IHLSBQVBFDTNTC-UHFFFAOYSA-N	No	3.3	298.084	0
146329	Sdz 51641			C14H20O2	CC1=CC=C(C=C1)C2(OCCO2)C(C)(C)C	KONLOUNOGLJAIE-UHFFFAOYSA-N	No	3.2	220.146	0
219904	Octaacetyl sucrose		HMDB0029893	C28H38O19	CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	ZIJKGAXBCRWEOL-UHFFFAOYSA-N	No	-0.9	678.201	0
125629	4-Hydroxy-13-cis-retinoic acid			C20H28O3	CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	KGUMXGDKXYTTEY-UHFFFAOYSA-N	No	4.5	316.204	0
443100	BO-2727			C18H32ClN3O6S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(CCNC)O)C(=O)O)C(C)O.O.Cl	FNSICOGCVDQJPU-HCRFUVGVSA-N	Yes	NA	453.17	0
124417	U 82217			C23H19N5O3	COC1=CC=C(C=C1)CN2C3=CC=CC=C3N4C=NC(=C4C2=O)C5=NOC(=N5)C6CC6	SANOAHQLNAFPBJ-UHFFFAOYSA-N	No	3.1	413.149	0
325601	Eudesmin			C22H26O6	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	PEUUVVGQIVMSAW-DJDZNOHASA-N	No	2.9	386.173	0
131546	132734-43-1			C11H13NO2S	CN(C(=O)C=CC1=CC=CC=C1SC)O	ZYOVPHVRMNKWBD-UHFFFAOYSA-N	No	1.8	223.067	0
426058	Bicyclomycin			C12H18N2O7	CC(CO)(C(C12C(=O)NC(C(=C)CCO1)(C(=O)N2)O)O)O	WOUDXEYYJPOSNE-UHFFFAOYSA-N	No	-2.9	302.111	0
173454	Gg4 Asialo-oligosaccharide			C26H45NO21	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)O)OC3C(C(C(C(O3)CO)O)O)O	FWIXNTNLTPUNRL-BBKMPEOTSA-N	No	-8.8	707.248	0
102342	3beta-Hydroxypregn-5-ene	C14482		C21H34O	CCC1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	QWUGXTUSOZVHEM-UZCUGSDUSA-N	No	6.1	302.261	0
182542	(Dideacetoxy)pancuronium			C31H56Br2N2	CC12CCC3C(C1CC(C2)[N+]4(CCCCC4)C)CCC5C3(CC(CC5)[N+]6(CCCCC6)C)C.[Br-].[Br-]	WMKSDOJENIGUCY-CHEMMBICSA-L	Yes	NA	616.279	0
60680	Sch-37370			C21H21ClN2O	CC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1	FLTBEMVEAFMWDD-UHFFFAOYSA-N	No	4.4	352.134	0
131242	DDTBO			C17H28ClNO2	CC1=C(C(=C2CCC(OC2=C1C)(C)CCN(C)C)C)O.Cl	QUVUREVUGMARII-UHFFFAOYSA-N	Yes	NA	313.181	0
162167	Tungstoantimonic acid, ammonium salt			H4NO5SbW-6	[NH4+].[O-2].[O-2].[O-2].[O-2].[O-2].[Sb+3].[W]	JVUIPFRSLYDCCX-UHFFFAOYSA-O	Yes	NA	402.864	-6
134294	10H-Phenothiazine-2-sulfonamide, 10-(1-azabicyclo(2.2.2)oct-3-yl)-N-methyl-			C20H23N3O2S2	CNS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C4CN5CCC4CC5	MXTCCKAJTFAXTC-UHFFFAOYSA-N	No	3.3	401.123	0
72844	37799-31-8			C24H20N4O5	COC(=O)NC1=CC2=C(C=C1)N=C(N(C2=O)C3=CC=CC=C3)C4=CC(=CC=C4)NC(=O)OC	GSXVBKYHFVKBNE-UHFFFAOYSA-N	No	3.3	444.143	0
67397	11-Et-Fes			C20H27FO2	CCC1CC2(C(CC(C2O)F)C3C1C4=C(CC3)C=C(C=C4)O)C	BLLQFETUFOJMGB-PVPZMVGNSA-N	No	4.3	318.2	0
25659	Nitidine chloride			C21H18ClNO4	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-]	QLDAACVSUMUMOR-UHFFFAOYSA-M	Yes	NA	383.092	0
160688	1,2-Heptanoylphosphatidylcholine			C22H44NO8P	CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC	RBFSPQDASPEAID-FQEVSTJZSA-N	No	3.7	481.28	0
182763	MIVOBULIN			C17H19N5O2	CCOC(=O)NC1=NC(=C2C(=C1)NC(C(=N2)C3=CC=CC=C3)C)N	XXBDOTXPQDVHIP-JTQLQIEISA-N	No	2.4	325.154	0
127352	4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-((chlorocarbonyl)oxy)-3a,4,7,7a-tetrahydro-			C10H8ClNO4	C1C2C=CC1C3C2C(=O)N(C3=O)OC(=O)Cl	WZSYICREJGEVIT-UHFFFAOYSA-N	No	1.4	241.014	0
108009	N-Acetyl-S-(2-hydroxyethyl)-L-cysteine	C14876		C7H13NO4S	CC(=O)NC(CSCCO)C(=O)O	NAYOYSKSFGMFOB-LURJTMIESA-N	No	-0.9	207.057	0
193625	3-Toluoyl choline			C13H20INO2	CC1=CC=CC(=C1)C(=O)OCC[N+](C)(C)C.[I-]	FKIFGKXPQVOVGT-UHFFFAOYSA-M	Yes	NA	349.054	0
26009	13450-77-6			C9H8ClNO3	C1=CC(=CC=C1C(=O)NCC(=O)O)Cl	COYZIYOEXGRBHQ-UHFFFAOYSA-N	No	0.4	213.019	0
131987	136722-55-9			C19H25NO2	CN(C)CC#CCCC(=O)C(C1CCC1)(C2=CC=CC=C2)O	BCOZTAXOTDBLEA-UHFFFAOYSA-N	No	2.6	299.189	0
196548	Fgfadg			C26H45NO19	CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)O)O)O	GCWYCOQLTHSZFN-FGTYBABQSA-N	No	-6.4	675.259	0
135948	S 6123			C10H12N2O5S	C1C(OC(=O)N1C2=CC=C(C=C2)S(=O)(=O)N)CO	QVDDLNAGDYFFOJ-MRVPVSSYSA-N	No	-0.6	272.047	0
195215	117516-80-0			C14H21N3O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)CN3CCCC3)C(=O)O)C	CCWDECLVVCXCKS-JFGNBEQYSA-N	No	-1.3	327.125	0
28536	Hexenal, 4-hydroxy-			C6H10O2	CCC(C=CC=O)O	JYTUBIHWMKQZRB-UHFFFAOYSA-N	No	0.2	114.068	0
10578	DITHIAZANINE IODIDE			C23H23IN2S2	CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-]	MNQDKWZEUULFPX-UHFFFAOYSA-M	Yes	NA	518.035	0
95956	7,12-Dihydroxy-7,12-dimethylbenz[a]anthracene			C20H18O2	CC1(C2=C(C3=CC=CC=C3C=C2)C(C4=CC=CC=C41)(C)O)O	GJODVXBHWDFIDL-UHFFFAOYSA-N	No	3.2	290.131	0
132812	Cgs-25462			C31H31N2O6P	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(C(=O)NCCC(=O)O)NCP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4	JTQWXNZXTRVPHN-LJAQVGFWSA-N	No	2.9	558.192	0
122119	Cam 1028			C35H46N4O6	CC1(C2CCC1(C(C2)OC(=O)NC(C)(CC3CNC4=CC=CC=C34)C(=O)NCC(C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C	VVGZQXYPBDZOLL-KROHXGCPSA-N	No	4.6	618.342	0
21486	Lilly 51641			C11H14ClNO	C1CC1NCCOC2=CC=CC=C2Cl	MUWKAPGYHBLRER-UHFFFAOYSA-N	No	2.6	211.076	0
68213	Maclurin	C09951	HMDB0032644	C13H10O6	C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O	XNWPXDGRBWJIES-UHFFFAOYSA-N	No	2	262.048	0
162776	55390-45-9			C17H17N3O6S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC4=C(C=C3)OCO4)N)SC1)C(=O)O	APIJQNGYGVYKQR-ZLXOECBPSA-N	No	0.5	391.084	0
18149	Lanthanum citrate			C6H5LaO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[La+3]	NCOYDQIWSSMOEW-UHFFFAOYSA-K	Yes	NA	327.91	0
85296	2-(2-Dimethylaminoethyl)isothiourea			C5H13N3S	CN(C)CCSC(=N)N	MUYRPUKYVOXLSN-UHFFFAOYSA-N	No	0.2	147.083	0
75410	2374-14-3			C12H21F9O3Si3	C[Si]1(O[Si](O[Si](O1)(C)CCC(F)(F)F)(C)CCC(F)(F)F)CCC(F)(F)F	URZHQOCYXDNFGN-UHFFFAOYSA-N	No	NA	468.065	0
152682	AD Sulfate			C19H32O5S	CC12CCC(CC1CCC3C2CCC4(C3CCC4OS(=O)(=O)O)C)O	KWYNDVHEQWYGIL-CAHXEBCQSA-N	No	3.8	372.197	0
127416	Desmethylsufentanil			C21H28N2O2S	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CSC=C3)CO	PIJNARLBQANMKU-UHFFFAOYSA-N	No	3.1	372.187	0
132190	138932-35-1			C22H18BrN3O2	C1=CC=C(C=C1)C2C(N(NC2=O)C(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4	LMUQHXHWJWQXSD-UHFFFAOYSA-N	No	4.2	435.058	0
194938	111878-48-9			C34H59N2O4+	CCCCCCCCCCCCCCCCCCNC(=O)OCC(=C)COC(=O)CCCCC[N+]1=CC=CC=C1	LUEXYWXHKONSPA-UHFFFAOYSA-O	No	11.1	559.447	1
133764	81821-86-5			C34H56FN3O9	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCNC(=O)N1C=C(C(=O)NC1=O)F	GVUYCYKYMKZSSV-UHFFFAOYSA-N	No	9.4	669.4	0
173519	76448-35-6			C27H36O10	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C(=C1)O	UWXZAZRSQQLWKH-XUEDFLTMSA-N	No	3.6	520.231	0
318292	tryptophyltryptophan		HMDB0029094	C22H22N4O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N	NQIHMZLGCZNZBN-UHFFFAOYSA-N	No	-0.3	390.169	0
183764	PNPPO			C18H23N5O5	CC(C)(C)C(=O)OC1=C(N=C(O1)C2=CC=CC=C2)CCCN=C(N)N[N+](=O)[O-]	XQJQVNRNTPXDMP-UHFFFAOYSA-N	No	3.2	389.17	0
151734	(Z)-octadec-13-enoic acid			C18H34O2	CCCCC=CCCCCCCCCCCCC(=O)O	BDLLSHRIFPDGQB-UHFFFAOYSA-N	No	7.2	282.256	0
423223	Acovenoside A			C30H46O9	CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)O)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)O	DKYDBQQIQAPGMH-UHFFFAOYSA-N	No	1.1	550.314	0
281830	AC1L5V5Y			C17H22N4O5	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)NC)OC)N4C)N	HDNPUSAWWBZZNX-UHFFFAOYSA-N	No	0	362.159	0
161594	28169-31-5			C23H20N2O4S	C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=C(C=C3)O)CCS(=O)C4=CC=CC=C4	NZGXIFCGKSHTGS-UHFFFAOYSA-N	No	1.9	420.114	0
178795	Quizalofop	C18763		C17H13ClN2O4	CC(C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl	ABOOPXYCKNFDNJ-UHFFFAOYSA-N	No	3.6	344.056	0
119580	2,3-Bis(1,2-dicarboxyethoxy)butanedioic acid hexasodium salt			C12H8Na6O14	C(C(C(=O)[O-])OC(C(C(=O)[O-])OC(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	HJGMKIKNJPANSH-UHFFFAOYSA-H	Yes	NA	513.93	0
233487	2-amino-6-hydroxyhexanoic acid		HMDB0142963	C6H13NO3	C(CCO)CC(C(=O)O)N	OLUWXTFAPJJWPL-UHFFFAOYSA-N	No	-2.8	147.09	0
98806	5-methyl-3-phenyl-1,2,4-oxadiazole			C9H8N2O	CC1=NC(=NO1)C2=CC=CC=C2	VRRLZUXQTZOCKJ-UHFFFAOYSA-N	No	2.4	160.064	0
7908	1,3-DIMETHYLBUTYLAMINE			C6H15N	CC(C)CC(C)N	UNBMPKNTYKDYCG-UHFFFAOYSA-N	No	1.4	101.12	0
97723	3647-74-3			C9H9NO2	C1C2C=CC1C3C2C(=O)NC3=O	GPIUUMROPXDNRH-UHFFFAOYSA-N	No	0.1	163.063	0
173846	62055-05-4			C13H20N3O9P	CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.C(CC(=O)N)C(C(=O)O)N	BCARVEADLDZBJT-HVDRVSQOSA-N	Yes	NA	393.094	0
124805	4',5'-Dimethylfluorescein isothiocyanate			C23H15NO5S	CC1=C(C=CC2=C1OC3=C(C24C5=C(C=C(C=C5)N=C=S)C(=O)O4)C=CC(=C3C)O)O	DXFGXFRWYRUSEO-UHFFFAOYSA-N	No	5.6	417.067	0
132001	Mdl 28133A			C21H24ClFN2O4S	CS(=O)(=O)NC1=CC=C(C=C1)C(=O)C2CCN(CC2)CC(=O)C3=CC=C(C=C3)F.Cl	YVIOSUWCZDHHEI-UHFFFAOYSA-N	Yes	NA	454.113	0
71328	Fosquidone	D04258		C28H22NO6P	CC1C2=CC=CC=C2CN3C1=C4C(=C3)C(=O)C5=C(C4=O)C=CC=C5OP(=O)(O)OCC6=CC=CC=C6	UXTSQCOOUJTIAC-UHFFFAOYSA-N	No	3.9	499.118	0
168536	34689-47-9			C18H27N5O17P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O	QSAWFXDVDTZAFB-SGOXFDQRSA-N	Yes	NA	647.088	0
134935	YM-95831			C23H29NO2	CC1CCC(CC1)C(C)(C)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	GNSJLHJUKJLCHK-UHFFFAOYSA-N	No	6	351.22	0
92243	Methomyl oxime			C3H7NOS	CC(=NO)SC	TYEVWCPZVQACAE-UHFFFAOYSA-N	No	0.9	105.025	0
152328	N-(Mercaptoacetyl)glycine			C4H7NO3S	C(C(=O)O)NC(=O)CS	MGIYRFIHILVAPP-UHFFFAOYSA-N	No	0.6	149.015	0
312827	Tomatidine		HMDB0034731	C27H45NO2	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1	XYNPYHXGMWJBLV-UHFFFAOYSA-N	No	6.2	415.345	0
130934	Y 27152			C21H22N2O4	CC(=O)N(C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O)OCC3=CC=CC=C3	RHFUXPCCELGMFC-PMACEKPBSA-N	No	2.3	366.158	0
129834	UNII-871A43HSIO			C32H50O8	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)C1=CC=CC=C1OC(=O)C	XYOVJZNSNDHZKJ-UHFFFAOYSA-N	No	9.7	562.351	0
246873	Cortol	C05482	HMDB0003180	C21H36O5	CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O)O	FFPUNPBUZDTHJI-XPOJVAQCSA-N	No	2.1	368.256	0
126443	AC1L2QC5			C23H27ClN2	C1CN(C=CC1C2=CC=CC=C2)CCCCC3=CNC4=CC=CC=C43.Cl	FYDKKKXTZVFKRO-UHFFFAOYSA-N	Yes	NA	366.186	0
73302	Tacapenem			C14H18N2O5S	CC1C2C(C(=O)N2C(=C1SC3CC(=O)NC3)C(=O)O)C(C)O	CTEFNVKDRWMZSL-CTNSIQBBSA-N	No	-0.3	326.094	0
442348	ALPHA-CEDRENE	C09630		C15H24	CC1CCC2C13CC=C(C(C3)C2(C)C)C	IRAQOCYXUMOFCW-YKURLNKLSA-N	No	4.6	204.188	0
297924	5'-Amino-5'-deoxythymidine			C10H15N3O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN)O	PYWLBQPICCQJFF-UHFFFAOYSA-N	No	-1.4	241.106	0
462197	Aphidicolin glycinate			C22H37NO5	CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(COC(=O)CN)O)(C)CO)O	IOASYARYEYRREA-LQAJYKIKSA-N	No	2.2	395.267	0
170871	50628-93-8			C9H18O2S2	COC(=O)CCCCC(CCS)S	SPKLEZPOTBFJPB-UHFFFAOYSA-N	No	2.1	222.075	0
438058	AD 198			C39H43NO12	CCCCC(=O)OCC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)NCC6=CC=CC=C6)O	IUKSGXMOHXEUJY-UHFFFAOYSA-N	No	4.7	717.279	0
196763	121079-12-7			C48H84O22	CC(=C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(=C)C.CC(=C)C(=O)OCCOCCOC(=O)C(=C)C	NHIQHLFWSRTDKX-UHFFFAOYSA-N	Yes	NA	1012.545	0
30025	UNII-O5U67O8927			C12H14N2O4	CCOC1=CC=CC=C1C(=O)NN=C(C)C(=O)O	ACONNXZOJIHEHN-UHFFFAOYSA-N	No	2	250.095	0
69046	603-41-8			C18H15NO2	C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O	LJROKJGQSPMTKB-UHFFFAOYSA-N	No	3.6	277.11	0
3471	Depostat			C26H38O4	CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C(=O)C	XURCMZMFZXXQDJ-UHFFFAOYSA-N	No	5.1	414.277	0
172854	71659-79-5			C28H31N3O18S3	C1=C(C=C(C(=C1O)O)C(=O)NCCCCN(CCCNC(=O)C2=CC(=CC(=C2O)O)S(=O)(=O)O)C(=O)C3=CC(=CC(=C3O)O)S(=O)(=O)O)S(=O)(=O)O	GJMLOFRRXVDXGW-UHFFFAOYSA-N	No	0.2	793.076	0
195507	Zeneca ZM 224832			C22H31BrClN7O2	CC1(CCC2=C(C(=C(C=C21)Br)O)CNCCN(C)CCNC(=O)C3=C(N=C(C(=N3)Cl)N)N)C	MHIZNYQKJOLUQY-UHFFFAOYSA-N	No	3.9	539.141	0
133304	beta-Endorphin 2-9			C36H57N9O13S	CC(C(C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN)O	BSXRSZNOGAFXQD-PAVUUCRMSA-N	No	-8	855.38	0
214156	UNII-V1WQ63QX9N			C10H12N2O	CC1C(OC(=N1)N)C2=CC=CC=C2	LJQBMYDFWFGESC-IONNQARKSA-N	No	1.2	176.095	0
131768	AR-L 100 BS			C16H17N3O3S	COC1=CC(=C(C=C1)C2=NC3=C(N2)C=CC=N3)OCCS(=O)C	PKNOXLRZOZVZIP-UHFFFAOYSA-N	No	1.7	331.099	0
31174	2,2'-Dithiobishexanoic acid			C12H22O4S2	CCCCC(C(=O)O)SSC(CCCC)C(=O)O	MWPDZNLNSAHLMK-UHFFFAOYSA-N	No	3.8	294.096	0
10983	Galegine	C08303		C6H13N3	CC(=CCN=C(N)N)C	UVMLHMAIUVSYOL-UHFFFAOYSA-N	No	0.3	127.111	0
375917	Bis(2-amino-3-phenylpropyl) disulfide			C18H24N2S2	C1=CC=C(C=C1)CC(CSSCC(CC2=CC=CC=C2)N)N	HMGPKVXXJNKEBR-UHFFFAOYSA-N	No	3.1	332.138	0
85301	N-(4-Nitrophenyl)formamide			C7H6N2O3	C1=CC(=CC=C1NC=O)[N+](=O)[O-]	ZTCQFVRINYOPOH-UHFFFAOYSA-N	No	1.4	166.038	0
442109	Ibogamine	C09215		C19H24N2	CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45	LRLCVRYKAFDXKU-DYIBVVGTSA-N	No	3.9	280.194	0
443023	(+)-Syringaresinol	C10889		C22H26O8	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC	KOWMJRJXZMEZLD-HCIHMXRSSA-N	No	2.2	418.163	0
66437	4-Methylestradiol			C19H26O2	CC1=C(C=CC2=C1CCC3C2CCC4(C3CCC4O)C)O	CSHOYPMKTGTOLM-SMYFESCOSA-N	No	4.4	286.193	0
431097	Rimiterol			C12H17NO3	C1CCNC(C1)C(C2=CC(=C(C=C2)O)O)O	IYMMESGOJVNCKV-UHFFFAOYSA-N	No	0.8	223.121	0
135405	Dichloro(2,4,5-trichlorophenoxy)phenol			C12H5Cl5O2	C1=CC(=C(C(=C1O)OC2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl	YZZVJTZVYYIQCB-UHFFFAOYSA-N	No	6.2	357.87	0
452850	70062-83-8			C30H37N15O16P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6=C5N=CN=C6N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C8N=CN=C9N)CO)O)O)O)O	CBJIAGXLQBYGOU-UQTMIEBXSA-N	No	-7	925.202	0
162477	CHEMBL414826			C6H15O15P3	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	GKDKOMAJZATYAY-UYSNGIAKSA-N	No	-7	419.962	0
194936	111878-47-8			C33H59N2O4S+	CCCCCCCCCCCCCCCCCCNC(=O)OCC(=C)COC(=O)CCCCCC[N+]1=CSC=C1	IUSFODTXNSYGCL-UHFFFAOYSA-O	No	11.7	579.42	1
128372	Hoe k86-4321			C56H83N19O13S2	C1CC(N(C1)C(=O)C2CC(CN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NCC(=O)NC(CC3=CC=CS3)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CS5)C(=O)NC(CCCN=C(N)N)C(=O)O	ULGMPJSHNJQEJC-VDMFLOONSA-N	No	-6.5	1293.586	0
14933	3'-Chloroacetophenone			C8H7ClO	CC(=O)C1=CC(=CC=C1)Cl	UUWJBXKHMMQDED-UHFFFAOYSA-N	No	2.5	154.019	0
145955	CHEMBL56434			C23H25N5O2	CC(C)C1=CC2=C(C=C1)N=C3C=CC(=CN3C2=O)C(=O)NCCCCN4C=CN=C4	DBIWUPNGRCQSCK-UHFFFAOYSA-N	No	2.1	403.201	0
131219	TNPCC			C31H48O3	CCCCCC1CCC(CC1)C(=O)OC2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C	YEJKQRVAFMEOKN-QPUCLBINSA-N	No	8.4	468.36	0
72148	Tropatepine			C22H23NS	CN1C2CCC1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2	JOQKFRLFXDPXHX-ROUUACIJSA-N	No	4.8	333.155	0
47363	DIPI			C20H19N5	C1CN=C(N1)C2=CC=C(C=C2)C3=CC4=C(N3)C=C(C=C4)C5=NCCN5	DOETVZCFKJCYJV-UHFFFAOYSA-N	No	1.6	329.164	0
134197	83285-81-8			C13H10O9S2	C1=CC(=CC=C1C(=O)O)S(=O)(=O)OC2=CC(=C(C=C2)O)S(=O)(=O)O	PNWCRNBMOFREFL-UHFFFAOYSA-N	No	1.5	373.977	0
162692	52618-26-5			C11H13NO4	CC1C2=CC(=C(C=C2CC(N1)C(=O)O)O)O	DMJYNLHZLIZUQE-UHFFFAOYSA-N	No	-1.6	223.084	0
432757	15170-74-8			C10H20CuN2O4S2	CSCCC(C(=O)O)[NH-].CSCCC(C(=O)O)[NH-].[Cu+2]	OGKRAMHEYIKPDE-UHFFFAOYSA-N	Yes	NA	359.016	0
100145	RA 263			C9H11N3O5	C1=CC(OC(C1O)CO)N2C=CN=C2[N+](=O)[O-]	CJRBQXDMCWCHBW-UHFFFAOYSA-N	No	-0.2	241.07	0
125579	Tetrahydropyridostigmine			C9H17BrN2O2	CN1CCC=C(C1)OC(=O)N(C)C.Br	UEXFLQKPRFNWLK-UHFFFAOYSA-N	Yes	NA	264.047	0
197809	Chelidonine hydrochloride			C20H20ClNO5	CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6.Cl	LVURMIFHBFKWNP-PHANBDLMSA-N	Yes	NA	389.103	0
3631	103548-82-9			C16H20N2O	CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4	YYWGABLTRMRUIT-UHFFFAOYSA-N	No	0.6	256.158	0
128507	L 636028			C22H36N2O2	CCN(CC)C(=O)C1CCC2C1CCC3C2CCC4C3CCC(=O)N4C	RXOXVGQPEWPTHM-UHFFFAOYSA-N	No	3.4	360.278	0
131268	76537-53-6			C10H13N5	C1CN(CCN1)C2=NC=CN3C2=NC=C3	NSHLOJVJEGEMSF-UHFFFAOYSA-N	No	0.5	203.117	0
428040	Ethyl glucoside		HMDB0029968	C8H16O6	CCOC1C(C(C(C(O1)CO)O)O)O	WYUFTYLVLQZQNH-UHFFFAOYSA-N	No	-1.8	208.095	0
122084	5-S-cysteinyldopamine			C11H16N2O4S	C1=C(C=C(C(=C1O)O)SCC(C(=O)O)N)CCN	BZYHBWCVRKSWDB-ZETCQYMHSA-N	No	-2.5	272.083	0
196941	D4-abiraterone			C24H29NO	CC12CCC(=O)C=C1CCC3C2CCC4(C3CC=C4C5=CN=CC=C5)C	GYJZZAJJENTSTP-NHFPKVKZSA-N	No	4.6	347.225	0
127765	ZK-95962			C19H22N2O4	CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC=C3OC(C)C	TXYZHYRYRRNVHR-UHFFFAOYSA-N	No	3.3	342.158	0
197267	BRN 6550570			C21H22FN3O7	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)OC4(C(=C)OC(=O)O4)C)F)C(=O)O	ZBDVTPRXALZLIJ-UHFFFAOYSA-N	No	1	447.144	0
146627	Cyclodiol			C20H26O2	CC12CCC3C(C14CCC2(CC4)O)CCC5=C3C=CC(=C5)O	YGXXZMDWSWSCSI-UYUJGIFYSA-N	No	4.1	298.193	0
163027	CP 804-S			C21H28ClNOS	CC(C(C1=CC2=C(C=C1)SCC2)O)NCCCCC3=CC=CC=C3.Cl	DGDBUWWQDGGWQV-UHFFFAOYSA-N	Yes	NA	377.158	0
130844	CHEMBL543398			C17H18ClNO2	CN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl	OZWXDWVFTIFZHS-UHFFFAOYSA-N	No	3.2	303.103	0
185881	Fulvine			C16H23NO5	CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)C	PSUFRPOAICRSTC-UHFFFAOYSA-N	No	0.2	309.158	0
68761	UNII-V4XU46CRKN			C18H24I3N3O9	CC(=O)N(C)C1=C(C(=C(C(=C1I)NC(=O)C(C(C(C(CO)O)O)O)O)I)C(=O)NCCO)I	ODYPLCHSCOJEIZ-GMYJMXFCSA-N	No	-2.2	806.865	0
152191	3-Hydroxyasparagine			C4H8N2O4	C(C(C(=O)N)O)(C(=O)O)N	VQTLPSCRBFYDNX-PIKHSQJKSA-N	No	-5.1	148.048	0
129677	alpha-Difluoromethyl-dopa			C10H11F2NO4	C1=CC(=C(C=C1CC(C(F)F)(C(=O)O)N)O)O	XZVHHLNLLVICFA-SNVBAGLBSA-N	No	-1.4	247.066	0
129572	Trh-potentiating peptide			C54H75N11O18S	CC(C)C(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)N	MKFZPNIYKHRJLV-UKESGPLISA-N	No	-4.2	1197.501	0
121939	69955-43-7			C7H14F2N4O2	C(CC(C(F)F)(C(=O)O)N)CN=C(N)N	YEORLXJBCPPSOC-UHFFFAOYSA-N	No	-3.5	224.108	0
132489	L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-			C15H24N4O4	CCCC(C(=O)N1CCCC1C(=O)N)NC(=O)C2CCC(=O)N2	YWZAPMXAANPWLC-DCAQKATOSA-N	No	-1.3	324.18	0
178137	Ambamustine			C29H39Cl2FN4O4S	CCOC(=O)C(CCSC)NC(=O)C(CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)C(CC2=CC=C(C=C2)F)N	XPGDODOEEWLHOI-GSDHBNRESA-N	No	4.7	628.205	0
39074	Spirogermanium hydrochloride	D05909		C17H38Cl2GeN2	CC[Ge]1(CCC2(CCN(C2)CCCN(C)C)CC1)CC.Cl.Cl	GRLUHXSUZYFZCW-UHFFFAOYSA-N	Yes	NA	414.162	0
173382	RP333			C18H23NO5	COC1=C(C=C(C=C1)CCNCC(C2=CC(=C(C=C2)O)O)O)OC	DIPGFXJERHNAQQ-UHFFFAOYSA-N	No	1.8	333.158	0
129863	UNII-N7KE8K89UV			C23H19NO3	CC(C1=CC2=C(C=C1)C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)C(=O)O	QWFAMXAVDCZEBZ-HNNXBMFYSA-N	No	5.1	357.136	0
20107	Lykurim			C10H24N2O8S2	CS(=O)(=O)OCCNCC(C(CNCCOS(=O)(=O)C)O)O	BYZJBHCTZJGJFV-UHFFFAOYSA-N	No	-3	364.097	0
37033	CHEMBL146419			C12H17NO2	CN(C)C1CCC2=C(C1)C=CC(=C2O)O	LSHRDKPBUUXBAF-UHFFFAOYSA-N	No	2	207.126	0
13304	Northiaden			C18H19NS	CNCCC=C1C2=CC=CC=C2CSC3=CC=CC=C31	FTELXJYVTOFJAI-UHFFFAOYSA-N	No	4	281.124	0
61220	Tris(2-chloroethyl)amine hydrochloride	C19305		C6H13Cl4N	C(CCl)N(CCCl)CCCl.Cl	VEAUDLLZYJVHRI-UHFFFAOYSA-N	Yes	NA	240.977	0
131592	Ganoine			C11H17NO2	CC(C)CCN1C(=CC=C1C=O)CO	QFUKUPZJJSMEGE-UHFFFAOYSA-N	No	1.2	195.126	0
461547	RP 55779			C12H11N3OS	C1C2=C(C=CN2C(S1)C3=CN=CC=C3)C(=O)N	ARFOASMERCHFBY-LBPRGKRZSA-N	No	0.5	245.062	0
196445	PS-5	C17370		C13H18N2O4S	CCC1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C	MHSNTZYKSLYGOM-RKDXNWHRSA-N	No	0.2	298.099	0
63054	6beta-OH-DX-17P			C25H33FO7	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)O)F)O)C)C)C(=O)CO	MSINRSAEEWODSQ-LIZJLVKFSA-N	No	1.1	464.221	0
443156	Isodiprene	C11382		C10H16	CC1=CCC2C(C1)C2(C)C	BQOFWKZOCNGFEC-BDAKNGLRSA-N	No	2.8	136.125	0
199631	BRN 2216618			C17H23NO2	CCCCNCC(COC1=CC=CC2=CC=CC=C21)O	AITWWMQZEHPPKO-UHFFFAOYSA-N	No	3.4	273.173	0
194474	LY 87130			C12H13N	C1CNCC2=C1CC3=CC=CC=C32	BYNLJTRLTJOKOU-UHFFFAOYSA-N	No	1.2	171.105	0
71802	Propiomazine hydrochloride	C07384		C20H25ClN2OS	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C.Cl	UGVNGSMLNPWNNA-UHFFFAOYSA-N	Yes	NA	376.138	0
102541	Propylhexedrine hydrochloride	D08444		C10H22ClN	CC(CC1CCCCC1)NC.Cl	WLEGHNSHAIHZPS-UHFFFAOYSA-N	Yes	NA	191.144	0
68882	Vindeburnol [INN]			C17H20N2O	C1CC2CC(N3C4=CC=CC=C4C5=C3C2N(C1)CC5)O	KOIGYXJOGRVNIS-LYRGGWFBSA-N	No	2.2	268.158	0
125200	p-Azidophenylglyoxal			C8H5N3O2	C1=CC(=CC=C1C(=O)C=O)N=[N+]=[N-]	CALIYGMVBZRBLV-UHFFFAOYSA-N	No	2.4	175.038	0
34292	BP-4,5-Dihydrodiol			C20H14O2	C1=CC=C2C3=C4C(=CC2=C1)C(C(C5=CC=CC(=C54)C=C3)O)O	OYOQHRXJXXTZII-UHFFFAOYSA-N	No	3.7	286.099	0
510	trimetaphosphoric acid	C02466	HMDB0059921	H3O9P3	OP1(=O)OP(=O)(OP(=O)(O1)O)O	AZSFNUJOCKMOGB-UHFFFAOYSA-N	No	-3.3	239.899	0
107978	3-Amino-N-(carboxycarbonyl)alanine		HMDB0038668	C5H8N2O5	C(C(C(=O)O)NC(=O)C(=O)O)N	FNXJKVNOUQAQMB-UHFFFAOYSA-N	No	-4.1	176.043	0
128330	22-epi-Hippurin-1			C30H48O7	CC1CC2(C(C3C(O2)CC4C3(CC(C5C4CCC6C5(CC(C(C6)O)OC(=O)C)C)O)C)(C)O)OC1(C)C	HRJBSUKSBJIMML-JQXFSTGHSA-N	No	3.8	520.34	0
132345	LY-293284			C19H26N2O	CCCN(CCC)C1CC2=CNC3=C2C(=C(C=C3)C(=O)C)C1	CKYZLYQSDNLGPT-HNNXBMFYSA-N	No	3.9	298.205	0
365306	12-Deoxyphorbol 13-isobutyrate			C24H34O6	CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C(C)C	QSTFRCUXCBXJAW-UZKQFQRQSA-N	No	1.7	418.236	0
171439	Y 8845			C17H25N3OS	CN(C)CCN1CCC2(CC1)N(C(=O)CS2)C3=CC=CC=C3	JMVNBGVQPZCUAR-UHFFFAOYSA-N	No	2.3	319.172	0
16673	4-Biphenylsulfonic acid			C12H10O3S	C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)O	XDTYUYVIGLIFCW-UHFFFAOYSA-N	No	2.7	234.035	0
124786	CHEMBL16779			C13H16N2O5	C1=CC=C(C=C1)CC(CC(=O)NO)C(=O)NCC(=O)O	BJIUVEHHZIJOGS-UHFFFAOYSA-N	No	-0.2	280.106	0
120189	Perimidine			C11H8N2	C1=CC2=C3C(=C1)NC=NC3=CC=C2	AAQTWLBJPNLKHT-UHFFFAOYSA-N	No	2.1	168.069	0
17250	TMPH			C9H14INO	C[N+](C)(C)C1=CC(=CC=C1)O.[I-]	KNPHMCQIKGHPRU-UHFFFAOYSA-N	Yes	NA	279.012	0
172988	Izonsteride	D04646		C24H26N2OS2	CCC1=C2C(=CC=C1)SC(=N2)SC3=CC4=C(C=C3)C5(CCC(=O)N(C5CC4)C)C	VMGWGDPZHXPFTC-HYBUGGRVSA-N	No	6.2	422.149	0
489944	Morolic acid			C30H48O3	CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O)C	RGZSSKBTFGNUCG-VNTGHVHSSA-N	No	7.7	456.36	0
23723	Tetranitrin			C4H6N4O12	C(C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	SNFOERUNNSHUGP-UHFFFAOYSA-N	No	1.4	301.998	0
194680	AC1L4YPD			C20H18Cl2I2N4O4	COC(=O)C(CC1=CC(=C(C(=C1)I)O)I)NC(=O)C2=CC(=C(C(=C2)Cl)NC3=NCCN3)Cl	WFGVKWPZKIPTRY-HNNXBMFYSA-N	No	4	701.879	0
88301	(-)-Myrtenol			C10H16O	CC1(C2CC=C(C1C2)CO)C	RXBQNMWIQKOSCS-IUCAKERBSA-N	No	1.6	152.12	0
61046	120-11-6			C17H18O2	CC=CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OC	YKSSSKBJDZDZTD-UHFFFAOYSA-N	No	4.1	254.131	0
133890	Dazoxiben glucuronide			C18H20N2O9	C1=CC(=CC=C1C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)OCCN3C=CN=C3	MHHJOLPETUEANO-GLRLOKQVSA-N	No	-0.4	408.117	0
121749	TCMDC-137301			C14H19Cl4N5O2	CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)N)N)C.Cl	VOTSDCGUYAGUNS-UHFFFAOYSA-N	Yes	NA	431.026	0
161253	Carbonic acid, bismuth salt			C3Bi2O9	C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[Bi+3].[Bi+3]	GMZOPRQQINFLPQ-UHFFFAOYSA-H	Yes	NA	597.915	0
164481	EU 11102			C19H27N3O4	CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C2=NC=C(N2C)[N+](=O)[O-])O	UDEUGEPKOYAIRN-UHFFFAOYSA-N	No	4.6	361.2	0
12097	5-METHYLFURFURAL	C11115	HMDB0033002	C6H6O2	CC1=CC=C(O1)C=O	OUDFNZMQXZILJD-UHFFFAOYSA-N	No	0.7	110.037	0
22291	HEXEDINE	D04437		C22H45N3	CCCCC(CC)CN1CC2(CN(CN2C1)CC(CC)CCCC)C	MSJBLPVXRJMJSY-UHFFFAOYSA-N	No	6.6	351.361	0
3192	ebelactone a			C20H34O4	CCC(C)C(C(C)C(=O)C(C)C=C(C)CC(C)C1C(C(=O)O1)C)O	WOISDAHQBUYEAF-UHFFFAOYSA-N	No	4.6	338.246	0
126788	2-Anthracenamine, N-(1,1-dimethylethyl)-N-hydroxy-9,10-dimethoxy-			C20H23NO3	CC(C)(C)N(C1=CC2=C(C3=CC=CC=C3C(=C2C=C1)OC)OC)O	GBJIEAFDWXJMKB-UHFFFAOYSA-N	No	4.7	325.168	0
65408	TS 88			C18H28O2	CC1CCC(CC1C2=CC=C(C=C2)OCCO)C(C)C	QNEAJARGVHIUBG-UHFFFAOYSA-N	No	5	276.209	0
188932	Ncq 436			C15H21BrN2O4	CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Br)O)O	RJMFJSBUCRXRGR-VIFPVBQESA-N	No	2	372.068	0
182577	Ipr-dhla			C19H24N2O2	CC(C)N1C=C2CC3C(CC(CN3C)C(=O)O)C4=C2C1=CC=C4	NAGMITMLYCSORO-FRFSOERESA-N	No	0.3	312.184	0
171344	54402-50-5			C15H19NO	CC1=C(C=C2C(=C1)C=C(O2)C3CCNCC3)C	UFGTZUKOBHLAAC-UHFFFAOYSA-N	No	3.2	229.147	0
77022	4-Iodopyrazole			C3H3IN2	C1=C(C=NN1)I	LLNQWPTUJJYTTE-UHFFFAOYSA-N	No	1.7	193.934	0
30815	4'-Chloro-2-formotoluidide			C8H8ClNO	CC1=C(C=CC(=C1)Cl)NC=O	JOGQXVYBVVOYGI-UHFFFAOYSA-N	No	2.1	169.029	0
454909	Michellamine A			C46H48N2O8	CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC(=C(C4=C(C=C(C=C34)C)OC)O)C5=C(C6=C(C=C(C=C6C(=C5)C7=C8CC(NC(C8=C(C=C7O)O)C)C)C)OC)O	GMLBVLXDRNJFGR-MOUTVQLLSA-N	No	8.3	756.341	0
171117	Lactogluconic Acid			C18H32Ca2O20	CC(C(=O)[O-])O.CC(C(=O)[O-])O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2].[Ca+2]	CHWIDOSGOMYENF-BMDZSJGYSA-J	Yes	NA	648.074	0
164706	Glutamic acid beta-naphthylamide			C15H16N2O3	C1=CC=C2C=C(C=CC2=C1)NC(=O)C(CCC(=O)O)N	KRHKZHQADOKBFO-ZDUSSCGKSA-N	No	-1	272.116	0
261652	1881-37-4			C18H23FO2	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4F)O	QZFXMXJXAUMHQR-UHFFFAOYSA-N	No	4.1	290.168	0
133599	81068-96-4			C10H13ClFN5O4S	CSC(CNC(=O)N(CCCl)N=O)N1C=C(C(=O)NC1=O)F	PDHDKLAKLKCEPQ-UHFFFAOYSA-N	No	0.5	353.036	0
119579	111451-14-0			C8H10O10	C(C(C(=O)O)OC(C(C(=O)O)O)C(=O)O)C(=O)O	DMVKZVWUBJDAOG-UHFFFAOYSA-N	No	-2.2	266.027	0
131576	2-Methoxy-4-(propylthio)aniline			C10H15NOS	CCCSC1=CC(=C(C=C1)N)OC	HAKXYTIBSIDJTF-UHFFFAOYSA-N	No	2.6	197.087	0
132990	Tak 187			C23H20F6N6O3	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=O)N(C=N3)C4=CC=C(C=C4)OCC(C(F)F)(F)F	CBHTUKXHISWMTH-UHFFFAOYSA-N	No	3.6	542.15	0
159870	Carcinolipin			C44H78O2	CCC(C)CCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	ILZPADCYIWUDSX-UHFFFAOYSA-N	No	16.7	638.6	0
441887	Gitogenin	C08899		C27H44O4	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1	FWCXELAAYFYCSR-RYKNUXCGSA-N	No	5.5	432.324	0
449023	10357-27-4			C12H15NO8	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	IFBHRQDFSNCLOZ-GCHJQGSQSA-N	No	-0.4	301.08	0
155683	3-Hydroxymethylphenytoin N,N-dimethylglycine ester			C21H25N3O7S	CN(C)CC(=O)OCN1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3.CS(=O)(=O)O	YCWCKDBGASXITB-UHFFFAOYSA-N	Yes	NA	463.141	0
163778	Bis(2,4,4-trimethylpentyl)dithiophosphinic acid			C16H35PS2	CC(CC(C)(C)C)CP(=S)(CC(C)CC(C)(C)C)S	YOCZZJWFWDUAAR-UHFFFAOYSA-N	No	7.3	322.192	0
94706	6-Hydroxyethoxyzolamide			C9H10N2O4S2	C1=CC2=C(C=C1OCCO)SC(=N2)S(=O)(=O)N	XIFUCWWEBDMYEV-UHFFFAOYSA-N	No	1	274.008	0
133535	80749-89-9			C59H86O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1	IGXQQAHHUHIOSW-UHFFFAOYSA-N	No	20.3	890.642	0
132708	RB-104			C21H23IN2O6	C1=CC=C(C=C1)CC(CC(=O)NO)NC(=O)CC(CC2=CC(=C(C=C2)O)I)C(=O)O	SPYDLFCJSOZVCF-UHFFFAOYSA-N	No	2	526.06	0
65877	Icometasone enbutate			C28H37ClO7	CCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)C(=O)COC(=O)C	OVTRPNSKIPQZEC-NJLPOHDGSA-N	No	2.9	520.223	0
72980	SKF 108922			C34H50N4O7	CC(C)C(CO)NC(=O)C(C(C)C)NC(=O)C(C)CC(C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)OCC2=CC=CC=C2)O	SXCKAQFFUIJSCM-CPXHFIBYSA-N	No	4.2	626.368	0
126062	n-[(1r,2r)-2-aminocyclohexyl]-4-bromobenzamide			C13H17BrN2O	C1CCC(C(C1)N)NC(=O)C2=CC=C(C=C2)Br	FDTVTLRRTCOLPL-VXGBXAGGSA-N	No	2.3	296.052	0
168898	DELEQUAMINE HYDROCHLORIDE	D03672		C18H27ClN2O3S	COC1=CC2=C(C=C1)C3CC4C(CCCN4S(=O)(=O)C)CN3CC2.Cl	ITJOISLXCMAIOC-CVLULELNSA-N	Yes	NA	386.143	0
329450	40733-25-3			C15H22N2O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C(C)(C)C)O	BRNFAYVGWLKRPV-UHFFFAOYSA-N	No	0.3	326.148	0
10967	BIS(CHLOROMETHYL) ETHER	C19158		C2H4Cl2O	C(OCCl)Cl	HRQGCQVOJVTVLU-UHFFFAOYSA-N	No	1.5	113.964	0
92428	CDE1			C12H5Cl5O	C1=CC(=C(C=C1Cl)Cl)OC2=C(C=C(C=C2Cl)Cl)Cl	FONWDRSQXQZNBN-UHFFFAOYSA-N	No	6.6	341.875	0
65278	4-S-Premercapturic acid			C11H14BrNO4S	CC(=O)NC(CSC1C=CC(=CC1O)Br)C(=O)O	PWQBFQOMFVQBTE-IDKOKCKLSA-N	No	0.6	334.983	0
113175	N-Hydroxybenzotrizole			C6H8N4O	C1=CC=C2C(=C1)N=NN2O.N	URQAMACHHWVNRD-UHFFFAOYSA-N	Yes	NA	152.07	0
195045	113849-17-5			C18H23ClO2	CC(C)(C=CCCCC(=O)OC)C=CC1=CC=C(C=C1)Cl	ZNVHPMIFDSVQMB-UHFFFAOYSA-N	No	5.4	306.139	0
164997	Lilly 18947			C18H21Cl2NO	CCN(CC)CCOC1=C(C=C(C=C1C2=CC=CC=C2)Cl)Cl	KXSPENPMFKDOFS-UHFFFAOYSA-N	No	5.5	337.1	0
129815	(1r,2r)-5-amino-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,6-diol			C13H20N2O2	CC(C)NC1CCC2=C(C1O)C=CC(=C2N)O	KAURIVRDBQNCPC-ZWNOBZJWSA-N	No	0.9	236.152	0
193434	Zearalane			C18H26O4	CC1CCCCCCCCCC2=CC(=CC(=C2C(=O)O1)O)O	NPMCCMIBMODCMD-ZDUSSCGKSA-N	No	6	306.183	0
166765	13089-44-6			C10H11N5O4	C1=NC2=C(C(=N1)N)N=C3N2C4C(O3)C(C(O4)CO)O	MQMVTEZRMYGLFD-FJFJXFQQSA-N	No	-1.1	265.081	0
10937	Furtrethonium iodide			C8H14INO	C[N+](C)(C)CC1=CC=CO1.[I-]	YKASHPSKFYVZRC-UHFFFAOYSA-M	Yes	NA	267.012	0
130199	2-((2-Cyclohexylethyl)amino)adenosine			C18H28N6O4	C1CCC(CC1)CCNC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	KVFIFVMFYLZJBZ-LSCFUAHRSA-N	No	2.4	392.217	0
123846	HTR composite			C11H18O5	CC(=C)C(=O)OC.CC(=C)C(=O)OCCO	DICULBYFSUXYAH-UHFFFAOYSA-N	Yes	NA	230.115	0
22629	Hexyl 2-hydroxybenzoate		HMDB0061943	C13H18O3	CCCCCCOC(=O)C1=CC=CC=C1O	DUKPKQFHJQGTGU-UHFFFAOYSA-N	No	5.7	222.126	0
194673	Bispidinol			C10H20N2O	CCN1CC2CN(CC(C1)C2O)C	IQVKNTDTLCRWJQ-UHFFFAOYSA-N	No	0.1	184.158	0
108221	138230-21-4			C9H7NO4	C1=C2C=C(C(=CC2=NC1C(=O)O)O)O	FTKNNPWNZZDWLM-UHFFFAOYSA-N	No	-0.2	193.038	0
156341	Semiglabrin			C23H20O6	CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C	XTIQPKJOGKMOSY-KSEOMHKRSA-N	No	3.3	392.126	0
149363	Antibiotic L 671329			C51H82N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)C)O)O)O	DFQUSLQYURJBIT-UHFFFAOYSA-N	No	0.9	1078.58	0
194351	4-(2-((2-Hydroxy-3-(2-(2-propenyl)phenoxy)propyl)amino)ethyl)phenol			C20H25NO3	C=CCC1=CC=CC=C1OCC(CNCCC2=CC=C(C=C2)O)O	AMCYDDULFHKKTK-UHFFFAOYSA-N	No	3.9	327.183	0
72399	5-iminodaunorubicin hydrochloride			C27H31ClN2O9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=N)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl	KVTVLWOKIDKIQL-KOFUDPRISA-N	Yes	NA	562.172	0
134174	Cholesterol iopanoate			C38H56I3NO3	CCC(CC1=C(C=C(C=C1I)I)I)C(=O)ONC2(CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O	OZOBNBRCHCPBJL-UHHODNAUSA-N	No	12.9	955.139	0
130210	EU 11100			C15H19N3O4	CC(C)(C)C1=CC=CC(=C1O)C(C2=NC=C(N2C)[N+](=O)[O-])O	MCNHVAPDUVFZDZ-UHFFFAOYSA-N	No	2.9	305.138	0
68958	4-Aminopyrimidine			C4H5N3	C1=CN=CN=C1N	OYRRZWATULMEPF-UHFFFAOYSA-N	No	-0.2	95.048	0
101247	Deoxyglucosylthymine			C11H16N2O6	CC1=CN(C(=O)NC1=O)C2CC(C(C(O2)CO)O)O	VVJYUAYZJAKGRQ-BGZDPUMWSA-N	No	-1.8	272.101	0
131427	EM-139			C34H54ClNO3	CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=CC(=C2)O)C3C1C4CC(C(C4(CC3)C)O)Cl	FQJIZXBCOKNLMR-FTAPQOLWSA-N	No	9.3	559.379	0
128612	N-Hydroxypropranolol			C16H21NO3	CC(C)N(CC(COC1=CC=CC2=CC=CC=C21)O)O	VVODPHQSQSFBAF-UHFFFAOYSA-N	No	3	275.152	0
165802	Phosphorodiamidic acid			H5N2O2P	NP(=O)(N)O	ANCLJVISBRWUTR-UHFFFAOYSA-N	No	-2.6	96.009	0
132715	L 697895			C17H18N2O3	CC1=C(C=C(C(=O)N1)CCC2=NC3=CC=CC=C3O2)C(C)O	CBANRPSSSQZQJP-UHFFFAOYSA-N	No	1.7	298.132	0
471005	Ganoderic acid H			C32H44O9	CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C	YCXUCEXEMJPDRZ-QWPKPZHNSA-N	No	2.6	572.299	0
3109	dipyrithione	D03862		C10H8N2O2S2	C1=CC=[N+](C(=C1)SSC2=CC=CC=[N+]2[O-])[O-]	ZHDBTKPXEJDTTQ-UHFFFAOYSA-N	No	0.6	252.003	0
173493	Licam-C			C31H31N3O15	C1=CC(=C(C(=C1C(=O)NCCCCN(CCCNC(=O)C2=C(C(=C(C=C2)C(=O)O)O)O)C(=O)C3=C(C(=C(C=C3)C(=O)O)O)O)O)O)C(=O)O	XPKJIQPHKHFKFW-UHFFFAOYSA-N	No	4.2	685.176	0
23257	Olaflur	D05241		C27H60F2N2O3	CCCCCCCCCCCCCCCCCCN(CCCN(CCO)CCO)CCO.F.F	ZVVSSOQAYNYNPP-UHFFFAOYSA-N	Yes	NA	498.457	0
131057	leuhistin			C11H19N3O3	CC(C)CC(C(CC1=CN=CN1)(C(=O)O)O)N	WZFDNGAENBEYMA-GXSJLCMTSA-N	No	-2.3	241.143	0
163096	65906-75-4			C11H17FN2O5	CCCCOC1C(C(=O)NC(=O)N1)(C(=O)OCC)F	QYIJQWZDUJULHZ-UHFFFAOYSA-N	No	0.9	276.112	0
67396	11-Meo-fes			C19H25FO3	CC12CC(C3C(C1CC(C2O)F)CCC4=C3C=CC(=C4)O)OC	HPWNWIGEGOPWMQ-RUOITVIXSA-N	No	2.9	320.179	0
259627	Ethylidene glucose			C8H14O6	CC1OCC2C(O1)C(C(C(O2)O)O)O	VZPBLPQAMPVTFO-UHFFFAOYSA-N	No	-1.8	206.079	0
130281	Y-20024			C19H30ClN3O4S	CCCCN1CCCC1CNC(=O)C2=CC(=CC3=C2OC(C3)C)S(=O)(=O)N.Cl	GZXVXVNELOPJSZ-UHFFFAOYSA-N	Yes	NA	431.165	0
168340	Argipressin, gly(OH9)-			C46H64N14O13S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O	OTXIQMVJHKNRPQ-HXAPPMQUSA-N	No	-6.5	1084.422	0
165685	Intestopan			C26H16Br4N2O3	CC1=NC2=C(C=C1)C(=CC(=C2OC(=O)C3=CC=CC=C3)Br)Br.C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1	JMPIIFYKPXWBPB-UHFFFAOYSA-N	Yes	NA	723.785	0
68714	UNII-F52O5YF6CA			C24H25F4NOS	C1CN(CCC1CCO)CCC=C2C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F	CCUOZZURYIZOKX-UHFFFAOYSA-N	No	5.9	451.159	0
215696	B-HT 958 dihydrochloride			C14H18Cl3N3S	C1CN(CCC2=C1N=C(S2)N)CC3=CC=C(C=C3)Cl.Cl.Cl	GJPGAKKPKZEVGZ-UHFFFAOYSA-N	Yes	NA	365.029	0
169510	1-Methyl-4-piperidyl cyclohexylphenylglycolate			C20H29NO3	CN1CCC(CC1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O	QZPMHVOJMAXMND-UHFFFAOYSA-N	No	3.9	331.215	0
146346	gamma-(Pyroglutamyl-glutamyl-asparaginyl-glycine)amide			C16H23N5O9	C1CC(=O)NC1C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O	PYLKSIZIVWBTDB-CIUDSAMLSA-N	No	-4	429.15	0
128660	MC(5) tianeptine			C19H21ClN2O4S-2	CN1C2=CC=CC=C2C(C3=C(S1([O-])[O-])C=C(C=C3)Cl)NCCCCC(=O)O	YYUMTPUPRWXCTH-UHFFFAOYSA-L	No	1	408.091	-2
150167	Arsenical solution			AsK3O3	[O-][As]([O-])[O-].[K+].[K+].[K+]	OZYUYLWHROWIFJ-UHFFFAOYSA-N	Yes	NA	239.797	0
93086	25395-22-6			C9H9NO4	C1=CC=C(C(=C1)C(=O)N)OCC(=O)O	RLISWLLILOTWGG-UHFFFAOYSA-N	No	0.4	195.053	0
17704	QUINALDINE BLUE			C25H25ClN2	CCN1C(=CC=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[Cl-]	FVMNARAKYNRZID-UHFFFAOYSA-M	Yes	NA	388.171	0
137360	AD-4743			C18H23NO4S	CC1(CCCC(C1)O)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	AVOKTXBQCWLDRM-UHFFFAOYSA-N	No	3.3	349.135	0
63051	DMTBA			C36H55FO6	CCCCC(CCCC)(CCCC)C(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)O	KTCHQTXKNXKRDO-OOQKOAPDSA-N	No	8.5	602.398	0
168973	Adenosine 2',5'-diphosphate			C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O	AEOBEOJCBAYXBA-DGPXGRDGSA-N	No	-4.6	427.029	0
83701	Dodecylthioacetic acid			C14H28O2S	CCCCCCCCCCCCSCC(=O)O	LZQSKUQISWIZQS-UHFFFAOYSA-N	No	6.1	260.181	0
133917	82482-77-7			C43H86NO7PS	CCCCCCCCCCCCCCCC(=O)OCC(COP(=S)([O-])OCC[N+](CC)(CC)CC)OC(=O)CCCCCCCCCCCCCCC	UUHIZTWBAUWVJE-FVRAOZPOSA-N	No	16.3	791.586	0
128329	N-(4-Methylphenyl)diphenimide			C21H15NO2	CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C4=CC=CC=C4C2=O	GPVHMPAAIHEJBD-UHFFFAOYSA-N	No	4.4	313.11	0
12548	Alaternin			C15H10O6	CC1=CC(=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)O)O	OWKHJRBCPBBUGG-UHFFFAOYSA-N	No	2.4	286.048	0
71945	Taurultam			C3H8N2O2S	C1CS(=O)(=O)NCN1	RJGYJMFQWGPBGM-UHFFFAOYSA-N	No	-1.2	136.031	0
169276	31250-06-3			C14H28N2O4	C1COCCN2CCOCCN1CCOCCOCC2	LVNQVIZBPSRXAN-UHFFFAOYSA-N	No	-0.7	288.205	0
125862	Rgw-2568			C20H30N6O	CN1C(=NC(=N1)N)NCCCOC2=CC=CC3=C2CCC3N4CCCCC4	YRDMAGHINYDFEO-UHFFFAOYSA-N	No	3.1	370.248	0
126334	DSGG		HMDB0006588	C36H59N3O27	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC(C(C(C(C=O)NC(=O)C)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O	SKJCZIMWAATHMG-CZYIXMLQSA-N	No	-10	965.334	0
62089	4-Methyloctanoic acid		HMDB0031557	C9H18O2	CCCCC(C)CCC(=O)O	LEGGANXCVQPIAI-UHFFFAOYSA-N	No	3	158.131	0
66072	Sebacoyl chloride			C10H16Cl2O2	C(CCCCC(=O)Cl)CCCC(=O)Cl	WMPOZLHMGVKUEJ-UHFFFAOYSA-N	No	4.1	238.053	0
125071	Neogambogic acid			C38H46O9	CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)O)C)C	BLDWFKHVHHINGR-UHFFFAOYSA-N	No	6.3	646.314	0
323419	N-Trifluoroacetyladriamycin			C29H28F3NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)C(F)(F)F)O	RQIOYWADAKTIJC-WCGDISBRSA-N	No	2.6	639.156	0
62518	Methobenzmorphan			C15H21NO	CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O	YGSVZRIZCHZUHB-UHFFFAOYSA-N	No	1.8	231.162	0
131789	Salmfamide 2			C59H82N14O18	CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)CNC(=O)C(CO)N	ULORYJBIPHKGST-MMPVZCTRSA-N	No	-4.2	1274.593	0
146789	1-Diethylamino-3-((2,3-dimethoxy-6-amino-9-acridinyl)amino)-2-propanol			C22H30N4O3	CCN(CC)CC(CNC1=C2C=CC(=CC2=NC3=CC(=C(C=C31)OC)OC)N)O	XYWHQDSYGBGRRK-UHFFFAOYSA-N	No	2.9	398.232	0
164483	EU 11104			C16H21N3O4	CC1=C(C(=C(C=C1)C(C)(C)C)O)C(C2=NC=C(N2C)[N+](=O)[O-])O	CRIMPGQQEKVTHW-UHFFFAOYSA-N	No	3.3	319.153	0
95083	N-phenethylbenzamide			C15H15NO	C1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2	DAVRGGJTJDTVQT-UHFFFAOYSA-N	No	3.2	225.115	0
17462	DIRECT RED 81			C29H19N5Na2O8S2	C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	UFUQRRYHIHJMPB-UHFFFAOYSA-L	Yes	NA	675.047	0
12888	2,5-Diphenyl-1,3,4-oxadiazole			C14H10N2O	C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=CC=C3	DCJKUXYSYJBBRD-UHFFFAOYSA-N	No	3.1	222.079	0
132887	149759-96-6			C22H38N4O3S2	CC(C)C(CNC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)O)NCC(CS)N	QISLMXIYRQCLIR-FUMNGEBKSA-N	No	-0.1	470.239	0
11086	2'-Aminoacetophenone		HMDB0032630	C8H9NO	CC(=O)C1=CC=CC=C1N	GTDQGKWDWVUKTI-UHFFFAOYSA-N	No	1.6	135.068	0
88892	PC-796			C21H16N2O4S	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4	WMIAQXWVZFAYQL-UHFFFAOYSA-N	No	3.4	392.083	0
127718	CHEMBL52627			C25H29N3O4S	CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)C4CCC5=C(C4)C=CC(=C5)C#N)CC2O	NIYGLRKUBPNXQS-UHFFFAOYSA-N	No	2.7	467.188	0
73980	Cupric selenide			CuSe	[Cu+2].[Se-2]	QMULOZLYOQCZOH-UHFFFAOYSA-N	Yes	NA	142.846	0
453843	141684-45-9			C24H43N3O8SSi2	CC1=CN(C(=O)NC1=O)C2C(C3(C(O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C	YMSLYTIPSGCZRM-CXFIUDIKSA-N	No	NA	589.231	0
155667	Loflazepic acid			C16H10ClFN2O3	C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O)F	AUMAPAHSHLMFGL-UHFFFAOYSA-N	No	2.8	332.036	0
7207	MCPB	C18529		C11H13ClO3	CC1=C(C=CC(=C1)Cl)OCCCC(=O)O	LLWADFLAOKUBDR-UHFFFAOYSA-N	No	3.6	228.055	0
133670	6-Hydroxyketamine		HMDB0060550	C13H16ClNO2	CNC1(CCCC(C1=O)O)C2=CC=CC=C2Cl	WAXHSFGMMWDOAE-UHFFFAOYSA-N	No	1.6	253.087	0
102710	Fenethylline hydrochloride	D04147		C18H24ClN5O2	CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C.Cl	MVXGSLGVWBVZCA-UHFFFAOYSA-N	Yes	NA	377.162	0
165042	01/11/2890			C14H13N3O2	CN(C)C1=CC2=C(C=C1)C=CC3=C2C(=O)NNC3=O	FCFMCMQSDFZKHQ-UHFFFAOYSA-N	No	1.8	255.101	0
119099	Vincamine teproside			C31H40N6O8S	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCS(=O)(=O)O	HAWWZHXZSSXLFG-YAFGAGFVSA-N	Yes	NA	656.263	0
107709	p-Nitrosophenetole			C8H9NO2	CCOC1=CC=C(C=C1)N=O	ZGWJGKWXNVDMII-UHFFFAOYSA-N	No	1.5	151.063	0
96338	2-Chloro-N-(2,6-diethylphenyl)acetamide	C21712	HMDB0032855	C12H16ClNO	CCC1=C(C(=CC=C1)CC)NC(=O)CCl	LBJVHMAYBNQJBK-UHFFFAOYSA-N	No	2.5	225.092	0
386023	117570-47-5			C16H12O4	CC1=CC=CC2=C1OC3=C(C2=O)C=CC=C3CC(=O)O	SOPCFHVRSZJNSW-UHFFFAOYSA-N	No	2.8	268.074	0
101810	Quillaic acid	C08972		C30H46O5	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)O)C	MQUFAARYGOUYEV-UAWZMHPWSA-N	No	6.1	486.335	0
126870	Acpd cpd			C9H10ClN5O3	C1C(OC(O1)CO)N2C=NC3=C2N=C(N=C3Cl)N	AHZYYPABMTXZCC-CRCLSJGQSA-N	No	-0.6	271.047	0
216300	UNII-5WM1F45I4Y			C29H33Cl2N3O4	CCC1(CC(=O)OCC2=C1C=C3C4=NC5=CC(=C(C=C5C(=C4CN3C2=O)CN6CCC(CC6)C)C)Cl)O.Cl	OLYFGLXPXPABOP-XXIQNXCHSA-N	Yes	NA	557.185	0
189509	UNII-30IZ8OM3KP			C11H16N2OS	CCC1C(CSC1=O)CC2=CN=CN2C	JEKWFJIPBJGBJT-WPRPVWTQSA-N	No	1.6	224.098	0
151067	Cab-glutamic acid			C16H20Cl2N2O5	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CCCl)CCCl	LRCUUYWRKCVRFZ-ZDUSSCGKSA-N	No	2	390.075	0
125288	95210-75-6			C49H68N8O12	CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)C2CCCN2C(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)N	GBYIGSOSWSECBF-RZTACLFWSA-N	No	0.7	960.496	0
7832	106-86-5			C8H12O	C=CC1CCC2C(C1)O2	SLJFKNONPLNAPF-UHFFFAOYSA-N	No	1.7	124.089	0
171671	Cyclo-dvdavp			C51H73N13O11S2	CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC34C=CC5(C(=C3S4)S5)O)NC(=O)CC6CCCCC6	XUQKEOSYGYYCLL-KQYGYMALSA-N	No	-0.3	1107.499	0
133365	Npsadg			C14H18N2O11S	CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])COS(=O)(=O)O)O)O	UGJNMWVITHXKNR-DHGKCCLASA-N	No	-1.3	422.063	0
163048	SC-28538			C13H13N3O5S	CN1C(=CN=C1SCCOC2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]	NHZHZDRYPDLGOQ-UHFFFAOYSA-N	No	2.1	323.058	0
197303	BE-18257B			C31H44N6O7	CCC(C)C(C(=O)NC(CC(=C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C=O)NC(=O)C(C)N	MBHURWYWZFYDQD-HDUXTRFBSA-N	No	-0.6	612.327	0
152261	19746-58-8			C11H7NO5	C1OC2=C(O1)C=C3C(=C2)C(=O)C(=CN3)C(=O)O	SNHCYVGJJIKKNG-UHFFFAOYSA-N	No	1.7	233.032	0
175147	N-Acetyl-glutamylsulfamethoxazole			C17H20N4O7S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N(C(CCC(=O)N)C(=O)O)C(=O)C	DMSYWUMJYPNFOY-AWEZNQCLSA-N	No	-0.2	424.105	0
94414	CP40 (Chelating agent)			C8H11NO3	CC1=C(C(=O)C=CN1CCO)O	ZJDRWNJIMXVJQG-UHFFFAOYSA-N	No	-0.2	169.074	0
151903	2,2,7,8-Tetramethyl-6-chromanol			C13H18O2	CC1=C(C=C2CCC(OC2=C1C)(C)C)O	QNZAHVJKMAYFCH-UHFFFAOYSA-N	No	3.3	206.131	0
7321	2,4-DINITROANILINE	C14713		C6H5N3O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N	LXQOQPGNCGEELI-UHFFFAOYSA-N	No	1	183.028	0
75246	2-Naphthoyl chloride			C11H7ClO	C1=CC=C2C=C(C=CC2=C1)C(=O)Cl	XNLBCXGRQWUJLU-UHFFFAOYSA-N	No	4.3	190.019	0
50266	Carbizocaine			C21H36N2O3	CCCCCCCOC1=CC=CC=C1NC(=O)OC(C)CN(CC)CC	PYSAVFUPLJMDHW-UHFFFAOYSA-N	No	5.6	364.273	0
192722	17-Hydroxypregnenedione		HMDB0062522	C21H30O3	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C)O	RCFJDVCRANOZEL-CEGNMAFCSA-N	No	2.9	330.219	0
71785	Ricasetron			C19H27N3O	CC1(CN(C2=CC=CC=C21)C(=O)NC3CC4CCC(C3)N4C)C	ILXWRFDRNAKTDD-GOOCMWNKSA-N	No	3.2	313.215	0
196905	SC-51146			C31H41NO7	CCCC1=C(C=CC2=C1OC(CC2)CCC(=O)O)OCCCOC3=C(C(=C(C=C3)C(=O)NC)OC)CC4CC4	YWYUQSGYKDEAMJ-UHFFFAOYSA-N	No	6.2	539.288	0
94589	1,3-Dipalmitoyl-2-phosphatidylcholine			C40H80NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C	CYFBGSYWHRQAIT-UHFFFAOYSA-N	No	13.5	733.562	0
65005	Tsao-T			C24H43N3O8SSi2	CC1=CN(C(=O)NC1=O)C2C(C3(C(O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C	YMSLYTIPSGCZRM-DSPLJNTKSA-N	No	NA	589.231	0
68369	Picrolonic acid			C10H8N4O5	CC1=NN(C(=O)C1[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]	OVFUUSPKWADLNJ-UHFFFAOYSA-N	No	1.2	264.049	0
171279	AC1L577T			C145H283NO20S	CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)COC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(CCCCCCCCCCCCCCC)O)O)[O-])OS(=O)(=O)O)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(CCCCCCCCCCCCCCC)O.[NH4+]	CUOZZFPSPKMKKS-YCXBDGMRSA-O	Yes	NA	2392.091	0
193133	3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]benzamide			C18H24I3N3O8	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)C(C(C(CO)O)O)O)I)N(C)C(=O)C)I	NUOWFOQTUFBLMU-RFMXWLSYSA-N	No	-2.1	790.87	0
146257	Dichlorobis(ethylenediamine)rhodium(III)			C4H16Cl2N4Rh+	C(CN)N.C(CN)N.Cl[Rh+]Cl	OULSCGWJEYUZQR-UHFFFAOYSA-L	Yes	NA	292.981	1
352976	2-Deoxy-2-fluorocytidine			C9H12FN3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)F	NVZFZMCNALTPBY-UHFFFAOYSA-N	No	-1.1	245.081	0
54259	amorolfine hydrochloride	D01720		C21H36ClNO	CCC(C)(C)C1=CC=C(C=C1)CC(C)CN2CC(OC(C2)C)C.Cl	XZKWIPVTHGWDCF-KUZYQSSXSA-N	Yes	NA	353.249	0
363280	Ibogamine			C19H24N2	CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45	LRLCVRYKAFDXKU-PWXIQVRZSA-N	No	3.9	280.194	0
127991	Epinine 3-O-sulfate			C9H13NO5S	CNCCC1=CC(=C(C=C1)O)OS(=O)(=O)O	PSPNNLYOAMJETR-UHFFFAOYSA-N	No	-2.5	247.051	0
165879	4-Nitrocatechol sulfate			C6H5NO7S	C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O	XMCCOOONGGUOLA-UHFFFAOYSA-N	No	0.4	234.979	0
132551	SZ-1			C21H26O5	COC1=C(C=C(C=C1)C2CCCC(O2)C3=CC(=C(C=C3)OC)OC)OC	QLDNJJIJTOLKBJ-UHFFFAOYSA-N	No	3.9	358.178	0
237891	Eburicoic acid			C31H50O3	CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O	UGMQOYZVOPASJF-UHFFFAOYSA-N	No	8	470.376	0
67336	3-Chloroaniline hydrochloride			C6H7Cl2N	C1=CC(=CC(=C1)Cl)N.Cl	NMGHWHCTRGZZOP-UHFFFAOYSA-N	Yes	NA	162.996	0
682	L-dopaquinone		HMDB0039119	C9H9NO4	C1=CC(=O)C(=O)C=C1CC(C(=O)O)N	AHMIDUVKSGCHAU-UHFFFAOYSA-N	No	-3.4	195.053	0
30132	Norapomorphine hydrochloride			C16H16ClNO2	C1C[NH2+]C2CC3=C(C4=C2C1=CC=C4)C(=C(C=C3)O)O.[Cl-]	POIHJFVPVYHGMS-UTONKHPSSA-N	Yes	NA	289.087	0
63046	Dexamethasone-21-sulfobenzoate			C29H33FO9S	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)O)O)C)O)F)C	TWQWRHIQRAZHPR-XNXCGYEVSA-N	No	3.2	576.183	0
120744	Ngaione			C15H22O3	CC(C)CC(=O)CC1(CCC(O1)C2=COC=C2)C	WOFDWNOSFDVCDF-LSDHHAIUSA-N	No	2.3	250.157	0
161582	N-(Diaminophosphinyl)benzamide			C7H10N3O2P	C1=CC=C(C=C1)C(=O)NP(=O)(N)N	QWRRQZBBXJTUIC-UHFFFAOYSA-N	No	-0.9	199.051	0
189112	41034-52-0			C10H11NO2	C1CNC(C2=CC=CC=C21)C(=O)O	OXFGRWIKQDSSLY-UHFFFAOYSA-N	No	-1.2	177.079	0
194813	109350-28-9			C15H22N2O7S	CCN1C(=O)CC(C1=O)S(=O)(=O)CC(C)C(=O)N2CCCC2C(=O)O	QWTSOKYMUPGXNF-YVNMAJEFSA-N	No	-0.9	374.115	0
125910	AC1L2PEZ			C18H28N2O4Pt	C1CCC(C(C1)N)N.C1CC=C(C1)C(=O)[O-].C1CC=C(C1)C(=O)[O-].[Pt+2]	HZTJAAKUGHBXDP-UHFFFAOYSA-L	Yes	NA	531.17	0
165688	UNII-65C72P1860			C32H48O4	CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CCCCCC)C	OVAHZPTYWMWNKO-CAHAWPIUSA-N	No	8.3	496.355	0
13284	4-Dimethylaminostilbene			C16H17N	CN(C)C1=CC=C(C=C1)C=CC2=CC=CC=C2	XGHHHPDRXLIMPM-UHFFFAOYSA-N	No	4.6	223.136	0
64931	Sulfamethizole mixture with trimethoprim			C23H28N8O5S2	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N	ZKSSBLPBDVQKCH-UHFFFAOYSA-N	Yes	NA	560.162	0
65968	Setipafant			C26H23ClN6O2S	CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC5=CC=C(C=C5)OC)C(=NC2)C6=CC=CC=C6Cl	DDJKTQDAEYPACV-UHFFFAOYSA-N	No	4	518.129	0
124856	Dopamine-4-phosphate ester			C8H12NO5P	C1=CC(=C(C=C1CCN)O)OP(=O)(O)O	LUCQEJOLALDAFW-UHFFFAOYSA-N	No	-3.1	233.045	0
320745	Formylleurosine			C46H54N4O10	CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41	GLDSBTCHEGZWCV-HLTPFJCJSA-N	No	2.8	822.384	0
53725	Bis(2-oxobutyl)nitrosamine			C8H14N2O3	CCC(=O)CN(CC(=O)CC)N=O	QSZKSGSXMHZCEF-UHFFFAOYSA-N	No	0.6	186.1	0
129204	4-Hydroxybenzoylglycylarginine			C15H21N5O5	C1=CC(=CC=C1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)O	KWGURUHJWXXKEQ-NSHDSACASA-N	No	-1	351.154	0
17795	Octahydro-1H-4,7-methanoindene			C10H16	C1CC2C3CCC(C3)C2C1	LPSXSORODABQKT-UHFFFAOYSA-N	No	3.8	136.125	0
130422	PS 3001			C24H41Cl2N7O8	CC(C)(C)C(C(CCCN=C(N)N)NC1=CC(=C(C=C1)O)C(=O)O)(NC(=O)CNC(=O)C(CCC(=O)O)N)O.Cl.Cl	UOWKYPYIOWROEQ-QIXHFMRXSA-N	Yes	NA	625.239	0
92325	methyl 3-(4-methoxyphenyl)oxirane-2-carboxylate			C11H12O4	COC1=CC=C(C=C1)C2C(O2)C(=O)OC	CVZUMGUZDAWOGA-UHFFFAOYSA-N	No	1.3	208.074	0
178076	Warfarin hexadecyl ether			C35H48O4	CCCCCCCCCCCCCCCCOC1=C(C(=O)OC2=CC=CC=C21)C(CC(=O)C)C3=CC=CC=C3	LHRUZFIPUUUFNG-UHFFFAOYSA-N	No	10.8	532.355	0
174065	Balancid			CH5AlMg2O8	C(=O)([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg+2].[Mg+2].[Al+3]	RCIVDVHWDMCMKT-UHFFFAOYSA-G	Yes	NA	219.95	0
125637	7alpha-Apta			C25H31NO2S	CC12CCC3C(C1CCC2=O)C(CC4=CC(=O)CCC34C)SC5=CC=C(C=C5)N	OFMCSMLOQKMMIX-RGJWXQDMSA-N	No	3.8	409.208	0
123885	148056-42-2			C18H22Cl2NO3P	CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2=CC=CC=C2)O)O	ZODSPDOOCZZEIM-UHFFFAOYSA-N	No	0.2	401.071	0
197246	113960-50-2			C17H29N6O11P	CNCC(C(C(C(CO)O)O)O)O.C1=C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O	XCZOROGNAGPSKP-PZTBSLMLSA-N	Yes	NA	524.163	0
451712	84303-06-0			H12K7O46PTi2W10-76	O.O.O.O.O.O.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[P-3].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[Ti].[Ti].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W]	KEDHSNTWHKCIND-UHFFFAOYSA-N	Yes	NA	2985.986	-76
69206	1,2,4-Triaminobenzene			C6H9N3	C1=CC(=C(C=C1N)N)N	JSYBAZQQYCNZJE-UHFFFAOYSA-N	No	0	123.08	0
5121	6-Bromolevamisole			C11H11BrN2S	C1CSC2=NC(CN21)C3=CC=C(C=C3)Br	HTHGAIADRJRJOY-UHFFFAOYSA-N	No	2.5	281.983	0
71155	Trigevolol			C21H28N2O7	COCCOC1=CC=C(C=C1)OCC(CNCCOC2=CC(=C(C=C2)O)C(=O)N)O	DPSZCDLTWOSLJP-UHFFFAOYSA-N	No	1.4	420.19	0
173835	4-Hydroxynirvanol			C11H12N2O3	CCC1(C(=O)NC(=O)N1)C2=CC=C(C=C2)O	LZFIVJCLUUNXKT-UHFFFAOYSA-N	No	1.2	220.085	0
135823	RS-37367			C20H26Cl2N2O5	CCCCCCC(CN1C=CN=C1)OCC2=C(C=C(C=C2)Cl)Cl.C(=O)(C(=O)O)O	CLEDFOUEAGECMZ-UHFFFAOYSA-N	Yes	NA	444.122	0
150912	1-(Carboxyethylthio)tetradecane			C17H34O2S	CCCCCCCCCCCCCCSCCC(=O)O	OWXXRDGGTZWLQY-UHFFFAOYSA-N	No	7	302.228	0
36326	33089-74-6			C10H14N2	CC1=CC(=C(C=C1)NC=NC)C	JIIOLEGNERQDIP-UHFFFAOYSA-N	No	1.7	162.116	0
367472	Australine			C8H15NO4	C1CN2C(C(C(C2C1O)O)O)CO	AIQMLBKBQCVDEY-BPMQMNFDSA-N	No	-1.7	189.1	0
80311	Chloropyramine hydrochloride	D07679		C16H21Cl2N3	CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2.Cl	VEYWWAGBHABATA-UHFFFAOYSA-N	Yes	NA	325.111	0
445702	D-benzylpenicilloic acid	C16672		C16H20N2O5S	CC1(C(NC(S1)C(C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C	HCYWNSXLUZRKJX-RWMBFGLXSA-N	No	-1.1	352.109	0
164391	U-78518F			C25H37ClN4O2	CCNC1=C(N=CC=C1)N2CCN(CC2)CC3(CCC4=C(C(=C(C(=C4O3)C)C)O)C)C.Cl	JTNGSVGIECDKCP-UHFFFAOYSA-N	Yes	NA	460.261	0
83592	Isopyrin hydrochloride			C14H20ClN3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C.Cl	WJPVTNJDDFIBKU-UHFFFAOYSA-N	Yes	NA	281.129	0
87934	3576-73-6			C11H18N2O2	CCN1C(=O)CC2(C1=O)CCN(CC2)C	UIHKDOBBVHGTAQ-UHFFFAOYSA-N	No	-0.1	210.137	0
173609	145096-13-5			C23H29ClO3	CC(C)(C)C1=CC=C(C=C1)OC(CCCCCC2=CC=C(C=C2)Cl)C(=O)O	GTVAMRIODYMSGH-UHFFFAOYSA-N	No	7.6	388.181	0
130928	127390-77-6			C12H21N5O2	CCCC1=NC(=NC(=N1)NCCO)N2CCOCC2	NERMEVBNTXXDNG-UHFFFAOYSA-N	No	0.9	267.17	0
121999	UNII-V1PIQ8ZW62			C34H49N9O8	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	ILBHHEXPXBRSKB-FWEHEUNISA-N	No	-3.8	711.37	0
131626	GR-94839			C19H25Cl2N3O3	CC(=O)N1CCN(C(C1)CN2CCC(C2)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl	ZFWNCCCNZIYJAQ-UHFFFAOYSA-N	No	1.5	413.127	0
124188	54650-04-3			C80H108O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C.CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C	URLINXLBOGDZEC-UHFFFAOYSA-N	Yes	NA	1100.835	0
159609	1H-Imidazo[1,2-b]pyrazole			C5H5N3	C1=CNN2C1=NC=C2	MFGQIJCMHXZHHP-UHFFFAOYSA-N	No	0.7	107.048	0
101484	2'-Chloro-2'-deoxyuridine			C9H11ClN2O5	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)Cl	XOTUXDQKWDTKSI-XVFCMESISA-N	No	-0.7	262.036	0
171073	AC1L56SQ			C29H33I6N5NaO13-	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O.[Na+]	ULZGYJAKHICAFF-RZNNTOFGSA-L	Yes	NA	1443.624	-1
130713	PD 124816			C17H18F2N4O3	C1CC1N2C=C(C(=O)C3=C2C(=C(C(=C3N)F)N4CCC(C4)N)F)C(=O)O	GMCYYXZTVSSTQW-UHFFFAOYSA-N	No	-0.8	364.135	0
127460	Org30958			C21H30O2S2	CCSSCC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C	RCEOCOMZMSAAFR-OAGDOXAWSA-N	No	3.3	378.169	0
263424	16205-32-6			C18H23FO2	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)F)O	HDPXSAXRLVDBIR-UHFFFAOYSA-N	No	4.1	290.168	0
123438	31364-42-8			C16H32N2O5	C1COCCN2CCOCCOCCN1CCOCCOCC2	HDLXPNDSLDLJHF-UHFFFAOYSA-N	No	-0.9	332.231	0
131908	AC1L300W			C35H42O14	CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(CC(=O)C(C2OC(=O)C)C3(CO4)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O	NLPSSNXRGVDJMP-NTOIUUNRSA-N	No	0.5	686.257	0
3376	Flumethasone 21-pivalate			C27H36F2O6	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F	JWRMHDSINXPDHB-UHFFFAOYSA-N	No	3.9	494.248	0
43109	diethyl 1,4-dihydroxynaphthalene-2,3-dicarboxylate			C16H16O6	CCOC(=O)C1=C(C2=CC=CC=C2C(=C1C(=O)OCC)O)O	GTBYFJITPRWOBT-UHFFFAOYSA-N	No	4	304.095	0
21234	Neutral Yellow			C16H17N3	CC1=C(C=C2C(=C1)C=C3C=CC(=CC3=N2)N(C)C)N	NQRLWRODNCDUHY-UHFFFAOYSA-N	No	3.3	251.142	0
65649	Tenilsetam			C8H10N2OS	C1CNC(=O)C(N1)C2=CC=CS2	BBACKDMGYMXYLE-UHFFFAOYSA-N	No	0.3	182.051	0
494027	Orgasteron acetate			C21H30O3	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)OC(=O)C	IVCRCPJOLWECJU-UHFFFAOYSA-N	No	3.4	330.219	0
51760	73207-98-4			C9H22NO2PS	CC(C)N(CCSP(=O)(C)O)C(C)C	UOXJNGFFPMOZDM-UHFFFAOYSA-N	No	-1.3	239.111	0
196574	CP 530			C32H50N6O8	CC(C)CC(C(=O)O)N.C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C(CCN)CC(C(=O)O)N	SQRNPIANJIFEAW-CAVMLKOQSA-N	Yes	NA	646.369	0
464380	1-Deaza-2-chloro-N(6)-cyclopentyladenosine			C16H21ClN4O4	C1CCC(C1)NC2=CC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)Cl	ZQSTWOIIMKNFPE-DSPGLSBSSA-N	No	1.3	368.125	0
125266	Mdl-72567			C20H18N2O6	CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)C3=CC=CO3	SYZMOVBYGJLHNJ-UHFFFAOYSA-N	No	3.1	382.116	0
161535	2,4-O-(2-Furanylmethylene)-1,3,5,6-tetra- O-methyl-D-glucitol			C15H24O7	COCC1C(C(OC(O1)C2=CC=CO2)C(COC)OC)OC	BGNBHJYTJFQQRT-PFNKYVCDSA-N	No	0.1	316.152	0
354677	MLS000766263			C22H20ClN3O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)CN.Cl	DPGPIFODEPGGKB-UHFFFAOYSA-N	Yes	NA	441.109	0
19211	2-tert-Butyl-1,4-benzoquinone			C10H12O2	CC(C)(C)C1=CC(=O)C=CC1=O	NCCTVAJNFXYWTM-UHFFFAOYSA-N	No	2	164.084	0
67382	1-Fluoroestradiol			C18H23FO2	CC12CCC3C(C1CCC2O)CCC4=CC(=CC(=C34)F)O	VAYVDUJKHGYLSR-PEEYHIECSA-N	No	4.1	290.168	0
121932	nephritogenoside		HMDB0041948	C18H32O16	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O	FZWBNHMXJMCXLU-BCGMDATISA-N	No	-7.2	504.169	0
125287	8-Methoxyfenoldopam			C17H18ClNO3	COC1=C(C(=C2CCNCC(C2=C1)C3=CC=C(C=C3)O)Cl)O	VSNNSLLRDOEBER-UHFFFAOYSA-N	No	2.7	319.098	0
65912	Amitivir	D08852		C3H2N4S	C1=NN=C(S1)NC#N	YUCHAYRHHXJNQK-UHFFFAOYSA-N	No	0.7	126	0
15487	Denatonium Chloride			C21H29ClN2O	CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.[Cl-]	YNQALPDYZRNHNK-UHFFFAOYSA-N	Yes	NA	360.197	0
147524	Inaperisone hydrochloride			C16H24ClNO	CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCC2.Cl	XRNRWEXKJWQEJR-UHFFFAOYSA-N	Yes	NA	281.155	0
49351	3,5-Diacetamidobenzoic acid			C11H12N2O4	CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C	GEDTXYBZWNEYAB-UHFFFAOYSA-N	No	-0.2	236.08	0
388268	NSC682882			C12H14N4O	C1CN(CCN1)C2=CC(=O)N3C=CC=CC3=N2	YMZVMQZXOZLAIX-UHFFFAOYSA-N	No	-0.1	230.117	0
194848	110220-69-4			C44H70N12O11S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC(C(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)C)N)(C)C)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O	BBVOEYWBXSEVSR-MIOBVDQASA-N	No	-2.1	1006.473	0
169811	BRN 0495374			C17H11F3N2O2	C1=CC=C(C(=C1)C(=O)O)NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F	QBYPVSPDWKEXRG-UHFFFAOYSA-N	No	4.7	332.077	0
129676	3-hydroxychol-2-en-24-oic acid			C24H38O3	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CC=C(C4)O)C)C	HULQGYPWEGNXPA-PBDHEXIJSA-N	No	6.6	374.282	0
122245	iodosulpride			C19H27IN2O4S	CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)NCC2CCCN2CC3CC3)OC)I	QICCKJBXMXZXJQ-UHFFFAOYSA-N	No	2.6	506.074	0
122206	1,2-Dimyristoylphosphatidylmethanol			C32H63O8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCCCC	GFVIMEJDNBYXDC-UHFFFAOYSA-N	No	11.3	606.426	0
320742	AC1L82UY			C19H24N6O3	CCOC(=O)NC1=NC(=C2C(=C1)NCC(=N2)CN(C)C3=CC=C(C=C3)OC)N	JXRPMBFHIKMFHG-UHFFFAOYSA-N	No	2.1	384.191	0
94501	39923-25-6			C12H16N3O4PS	CCOP(=O)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1	ZADDJRKYRQDYKM-UHFFFAOYSA-N	No	1.6	329.06	0
193897	UNII-GW77GP7KOA			C15H13NO5	CN1C(=CC=C1C(=O)C2=CC=C(C=C2)C(=O)O)CC(=O)O	JARNTMCBHAXPKM-UHFFFAOYSA-N	No	2	287.079	0
167920	20633-97-0			C63H92O6	CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)OCC(COC(=O)C4(CCCC5(C4CC=C6C5CCC(=C6)C(C)C)C)C)OC(=O)C7(CCCC8(C7CC=C9C8CCC(=C9)C(C)C)C)C)C	YDRDTDKISFMAQR-SBGDMIGBSA-N	No	14.9	944.689	0
150883	16,17-Ehpo			C21H32O3	CC(=O)C12C(O1)CC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C	MSGQPOBWYUXEOQ-HUTPOGKCSA-N	No	3.7	332.235	0
65707	Salazodine			C18H15N5O6S	COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O	YFUATOCFMCWUEH-UHFFFAOYSA-N	No	-1.4	429.074	0
174763	FK 448			C26H34N2O6S	CC(C)N1CCN(CC1)C(=O)C2=CC=C(C=C2)OC(=O)C3CCCC4=CC=CC=C34.CS(=O)(=O)O	BVNMUHYZMQDZPJ-UHFFFAOYSA-N	Yes	NA	502.214	0
98264	Camptothecin, acetate			C22H18N2O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C	ASVIEXKOXDCZDF-UHFFFAOYSA-N	No	1.6	390.122	0
1845	25983-13-5			C8H4Cl2N2O2	C1=C2C(=CC(=C1Cl)Cl)NC(=O)C(=O)N2	AVBSIKMUAFYZAV-UHFFFAOYSA-N	No	1.5	229.965	0
173316	Rmi 18341			C22H34N2O2	CC(CO)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4=[N+]=[N-])C)C	MLPGZRVFTNWGPH-JIYYBXOBSA-N	No	4.8	358.262	0
127887	Fluoroclebopride			C20H23ClFN3O2	COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=C(C=C3)F)Cl)N	HKDIGEWWDHALIS-UHFFFAOYSA-N	No	3.3	391.146	0
119519	Zami 1327			C14H22N2O4	CC1=CC(=C(C=C1)[N+](=O)[O-])OCC(CNC(C)(C)C)O	AZNIRKSODOTVDW-UHFFFAOYSA-N	No	2	282.158	0
73597	Formosanin C			C51H82O20	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1	OZIHYFWYFUSXIS-KORJSKJVSA-N	No	0.2	1014.54	0
163957	115043-86-2			C21H23ClN4O4	C1C(=O)N(C(=O)N1CCNCC(COC2=CC=CC=C2C#N)O)C3=CC=CC=C3.Cl	CNNZBZLRCIKIMS-UHFFFAOYSA-N	Yes	NA	430.141	0
105003	2-methoxy-4-(prop-2-en-1-yl)phenol- oxozinc(1:1)			C10H12O3Zn	COC1=C(C=CC(=C1)CC=C)O.O=[Zn]	XBQHCIKKYSIRSC-UHFFFAOYSA-N	Yes	NA	244.008	0
71460	A-78773			C15H13FN2O4	CC(C#CC1=CC=C(O1)OC2=CC=C(C=C2)F)N(C(=O)N)O	OLZHFFKRBCZHHT-UHFFFAOYSA-N	No	2	304.086	0
135102	85798-96-5			C23H34O6	CCC(C)C(=O)OC1CC=CC2=CC(C(C(C12)CCC3CC(CC(=O)O3)O)C)O	JCXABYACWXHFQQ-UHFFFAOYSA-N	No	2.5	406.236	0
133683	81428-88-8			C5H5F3N4O3S2	CN1C(=NC(=O)C(F)(F)F)SC(=N1)S(=O)(=O)N	ALJIBYAVYRXEIV-UHFFFAOYSA-N	No	1.2	289.976	0
177364	L-767679			C20H24N4O4	C#CC(CC(=O)O)NC(=O)CN1CCC2=C(C1=O)C=C(C=C2)N3CCNCC3	QTVKUFZTCJLGEJ-OAHLLOKOSA-N	No	-2.4	384.18	0
72071	Levospasme			C20H32Cl2N2O2	C1CCN(CC1)CCOC(=O)C(C2=CC=CC=C2)N3CCCCC3.Cl.Cl	CBACFHTXHGHTMH-UHFFFAOYSA-N	Yes	NA	402.184	0
165624	Calcium cyclohexanecarboxylate			C14H22CaO4	C1CCC(CC1)C(=O)[O-].C1CCC(CC1)C(=O)[O-].[Ca+2]	WUGPBVBHNMMSPD-UHFFFAOYSA-L	Yes	NA	294.114	0
28939	Dteab			C18H40BrN	CCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]	VVNBOKHXEBSBQJ-UHFFFAOYSA-M	Yes	NA	349.234	0
168133	AC1L519I			C52H84O22	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C	JXTOWLUQSHIIDP-IGMIGKIRSA-N	No	-1.1	1060.545	0
130475	LY 233053			C8H13N5O2	C1CNC(CC1CC2=NNN=N2)C(=O)O	FAAVTENFCLADRE-RITPCOANSA-N	No	-2.6	211.107	0
193293	N,N'-Ethylenebis(trifluoroacetylacetoneimine)			C12H14F6N2O2	CC(=NCCN=C(C)CC(=O)C(F)(F)F)CC(=O)C(F)(F)F	LYSVOMGXCJGECZ-UHFFFAOYSA-N	No	1.8	332.096	0
463729	Enterocin			C22H20O10	COC1=CC(=O)OC(=C1)C2C3(CC4C(C2(C(C3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O	CTBBEXWJRAPJIZ-UHFFFAOYSA-N	No	-0.9	444.106	0
43386	Eniclobrate hydrochloride			C24H25Cl2NO3	CCC(C)(C(=O)OCC1=C[NH+]=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl.[Cl-]	VBVISAJRRRZAKV-UHFFFAOYSA-N	Yes	NA	445.121	0
188253	Cortisol-apei conjugate			C40H54N4O9	CCN(CCCCCNC(=O)CCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O)C5=CC6=C(C=C5)C(=O)NNC6=O	ARPVYTBUQVLNPO-RHJPVIBVSA-N	No	3.3	734.389	0
51678	Demethyldeacetylmoxisylyte			C13H21NO2	CC1=CC(=C(C=C1O)C(C)C)OCCNC	GOHVWKGLNUZCRK-UHFFFAOYSA-N	No	2.3	223.157	0
131352	Cholan-24-oic acid,3-hydroxy-7-(hydroxyimino)-, (3a,5b)- (9CI)			C24H39NO4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=NO)CC4C3(CCC(C4)O)C)C	BTJWQMQHCORTED-SRILBWIPSA-N	No	4.9	405.288	0
163050	Tropanyl benzylate			C21H23NO3	C1CC2C(CCC1N2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	NZWSUYGDDPHLDZ-JLAWEPINSA-N	No	3.4	337.168	0
445383	BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLENE GLYCOL			C24H24Cl2N4O4	C1=CC2=C(C=C1Cl)C=C(N2)C(=O)NCCOCCOCCNC(=O)C3=CC4=C(N3)C=CC(=C4)Cl	MWWXABBBAPKJDX-UHFFFAOYSA-N	No	4.1	502.117	0
457278	SAPERCONAZOLE	D05800		C35H38F2N8O4	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	HUADITLKOCMHSB-ZPGVKDDISA-N	No	4.6	672.298	0
165228	Ammonium dihydrogen citrate			C6H11NO7	C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.[NH4+]	BWKOZPVPARTQIV-UHFFFAOYSA-N	Yes	NA	209.054	0
65537	AQ 1989			C13H16ClNOS	CN(C)CCC(=O)C1=CSC2=CC=CC=C21.Cl	VLWUPJUWLHHZIS-UHFFFAOYSA-N	Yes	NA	269.064	0
162522	2-Ketodoxapram			C24H28N2O3	CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4=O	LLCHHQQQMSDZLP-UHFFFAOYSA-N	No	2.7	392.21	0
160690	Sydnophene			C11H16ClN3O	CC(CC1=CC=CC=C1)N2C=C(O[NH2+]2)N.[Cl-]	MLOOCBHQXJABTO-UHFFFAOYSA-N	Yes	NA	241.098	0
173510	Cci 17810			C22H24N4O2	C1CC(=O)NN=C1C2=CC=C(C=C2)N3CCN(CC3)C(=O)CC4=CC=CC=C4	QGIQMADLYVXLRK-UHFFFAOYSA-N	No	1.9	376.19	0
125185	Boc-val-pro-arg-7-amido-4-methylcoumarin			C31H45N7O7	CC1=CC(=O)OC2=C1C=CC(=C2)NC(CCCN=C(N)N)C(=O)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)OC(C)(C)C	JEOIUGLPMJAHBL-HWBMXIPRSA-N	No	2.3	627.338	0
128231	Cholesteryl ether ester			C37H59NO5	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCC(=O)ON5C(=O)CCC5=O)C)C	SRUSSDSOIDVONS-GBIUIJDGSA-N	No	9.1	597.439	0
188277	CTK2H7663			C20H32O4	CCCCCC(C(C=CC=CC=CCC=CCCCC(=O)O)O)O	RFCYXKNVYQOCTM-UHFFFAOYSA-N	No	4.1	336.23	0
179927	SCH 44643			C25H23ClN3O2-	C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C(=O)C4=CCN(C=C4)[O-])C5=C1C=CC=N5	IJTLWVCXERQDJL-UHFFFAOYSA-N	No	4.6	432.148	-1
194427	Crinia-angiotensin			C60H86N16O15	CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2C=NC=N2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C5CCCN5C(=O)C(C)N	GXYZOEYEQZDXJK-JPGDYHFISA-N	No	-3	1270.646	0
65682	Dimetamfetamine			C11H17N	CC(CC1=CC=CC=C1)N(C)C	OBDSVYOSYSKVMX-JTQLQIEISA-N	No	2.7	163.136	0
130338	CL 118326			C28H58INO3S	CCCCCCCCCCCCCCCCOCC(CCSCCC[N+](C)(C)C)OC(=O)C.[I-]	LSMZIIWSMSOMNV-UHFFFAOYSA-M	Yes	NA	615.318	0
127992	Epinine 4-O-sulfate			C9H13NO5S	CNCCC1=CC(=C(C=C1)OS(=O)(=O)O)O	MFXXSSJHUUFWLX-UHFFFAOYSA-N	No	-1.8	247.051	0
173252	74159-84-5			C22H38O5	CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)CO)O)O	KZRFFIVMBRBAAB-IGVHTGPWSA-N	No	2.8	382.272	0
381091	1,2,4,5-Benzenetetramine hydrochloride			C6H11ClN4	C1=C(C(=CC(=C1N)N)N)N.Cl	NZLYXIUDQUBQGU-UHFFFAOYSA-N	Yes	NA	174.067	0
194815	H-Tra-tyr(2-Br-Z)-4-acetylanilide			C33H36BrN3O6	CC(=O)C1=CC=C(C=C1)NC(=O)C(CC2=CC(=C(C=C2)C(C3=CC=CC=C3)OC(=O)O)Br)NC(=O)C4CCC(CC4)CN	PNPVDEPWEIHHIX-HPHOSPIKSA-N	No	2.5	649.179	0
194244	TCDCS			C26H45NO9S2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C	GLVWZDCWCRWVFM-RZGYGYJVSA-N	No	3.2	579.254	0
154342	4-Methylbenzoate			C8H7O2-	CC1=CC=C(C=C1)C(=O)[O-]	LPNBBFKOUUSUDB-UHFFFAOYSA-M	No	2.9	135.045	-1
6295	PERTHANE			C18H20Cl2	CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl	QFMDFTQOJHFVNR-UHFFFAOYSA-N	No	6.6	306.094	0
164072	Tilnoprofen arbamel	D01851		C20H22N2O4	CC1=NC2=C(CC3=C(O2)C=CC(=C3)C(C)C(=O)OCC(=O)N(C)C)C=C1	ZAKRMJAETCUYKK-UHFFFAOYSA-N	No	3	354.158	0
182590	DU 124884			C13H16ClN3O	CNCC1CNC(=O)C2=C3C1=CNC3=CC=C2.Cl	QNZHUGYZWMFBGE-UHFFFAOYSA-N	Yes	NA	265.098	0
457676	CHEMBL478209			C13H25NO10	C(C1C(C(C(C(N1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	VCIPQQCYKMORDY-KBYFLBCBSA-N	No	-4.6	355.148	0
195291	Udc-cysa			C29H47NO7S	CC(CCC(=O)NC(CSCC(=O)O)C(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	ZWSORXOIMLQGIS-JSFYCSFPSA-N	No	4.5	553.307	0
65545	16alpha-Hydroxytestosterone	C14600		C19H28O3	CC12CCC(=O)C=C1CCC3C2CCC4(C3CC(C4O)O)C	YMCWOAZGWMZGQT-FPNLOETNSA-N	No	2.3	304.204	0
126488	139339-84-7			C6H12O8P2	C(CCC(=O)P(=O)(O)O)CC(=O)P(=O)(O)O	KNDMIUZIFQENCC-UHFFFAOYSA-N	No	-3.3	274.001	0
208953	Fanapanel			C14H15F3N3O6P	C1COCCN1C2=CC3=C(C=C2C(F)(F)F)NC(=O)C(=O)N3CP(=O)(O)O	WZMQMKNCWDCCMT-UHFFFAOYSA-N	No	-0.5	409.065	0
44946	Dimethylcarbamic acid			C3H7NO2	CN(C)C(=O)O	DWLVWMUCHSLGSU-UHFFFAOYSA-N	No	-0.2	89.048	0
24526	Chlorine			Cl2	ClCl	KZBUYRJDOAKODT-UHFFFAOYSA-N	No	1.6	69.938	0
91638	Deacetyldiltiazem		HMDB0002873	C20H24N2O3S	CN(C)CCN1C2=CC=CC=C2SC(C(C1=O)O)C3=CC=C(C=C3)OC	NZHUXMZTSSZXSB-MOPGFXCFSA-N	No	2.5	372.151	0
11008	DOTRIACONTANE		HMDB0034005	C32H66	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	QHMGJGNTMQDRQA-UHFFFAOYSA-N	No	16.9	450.516	0
75143	Dicetyl phosphate			C32H67O4P	CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC	RNPXCFINMKSQPQ-UHFFFAOYSA-N	No	14.5	546.478	0
6581	ACRYLIC ACID	"C00511;D03392;D03393;D03394;D03395;D03396;D03397;C19501"	HMDB0031647	C3H4O2	C=CC(=O)O	NIXOWILDQLNWCW-UHFFFAOYSA-N	No	0.3	72.021	0
5405	terfenadine	"C07463;D00521"	HMDB0014486	C32H41NO2	CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O	GUGOEEXESWIERI-UHFFFAOYSA-N	No	6.6	471.314	0
108185	Losartan carboxylic acid	C15554	HMDB0060553	C22H21ClN6O2	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl	ZEUXAIYYDDCIRX-UHFFFAOYSA-N	No	5	436.141	0
60857	zolmitriptan	"C07218;D00415"	HMDB0014460	C16H21N3O2	CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3	ULSDMUVEXKOYBU-ZDUSSCGKSA-N	No	2.2	287.163	0
4679	pantoprazole	"C11806;D05353"	HMDB0005017	C16H15F2N3O4S	COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC	IQPSEEYGBUAQFF-UHFFFAOYSA-N	No	2.4	383.075	0
8413	o-Tolidine	C14443		C14H16N2	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N	NUIURNJTPRWVAP-UHFFFAOYSA-N	No	2.3	212.131	0
53867497	iodoamphetamine			C9H12IN	CC(CC1=CC=CC=C1)NI	HATVWQUAXNOKEY-UHFFFAOYSA-N	No	2.6	261.001	0
18772449	Dicamba-diglycoamine			C12H17Cl2NO5	COC1=C(C=CC(=C1C(=O)O)Cl)Cl.C(COCCO)N	QURLONWWPWCPIC-UHFFFAOYSA-N	Yes	NA	325.048	0
5918	3,4-DIAMINOPYRIDINE	D10228		C5H7N3	C1=CN=CC(=C1N)N	OYTKINVCDFNREN-UHFFFAOYSA-N	No	-0.5	109.064	0
9284	2,3,5-triphenyl-2H-tetrazol-3-ium			C19H15N4+	C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4	LNOBZXNCABUBKK-UHFFFAOYSA-N	No	6.4	299.13	1
9283	2,3,5-Triphenyltetrazolium chloride	C11305		C19H15ClN4	C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]	PKDBCJSWQUOKDO-UHFFFAOYSA-M	Yes	NA	334.099	0
72006	Nipradilol	D01691		C15H22N2O6	CC(C)NCC(COC1=CC=CC2=C1OCC(C2)O[N+](=O)[O-])O	OMCPLEZZPVJJIS-UHFFFAOYSA-N	No	2	326.148	0
107918	Oligoadenylate			C30H38N15O19P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6=C5N=CN=C6N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C8N=CN=C9N)COP(=O)(O)O)O)O)O)O	SIIZPVYVXNXXQG-KGXOGWRBSA-N	No	-8.7	1005.168	0
6345	DIFLUOROMETHANE			CH2F2	C(F)F	RWRIWBAIICGTTQ-UHFFFAOYSA-N	No	1	52.012	0
6214	HEXACHLOROETHANE	C19248		C2Cl6	C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl	VHHHONWQHHHLTI-UHFFFAOYSA-N	No	4.1	235.81	0
6419	PENTACHLOROETHANE	C19496		C2HCl5	C(C(Cl)(Cl)Cl)(Cl)Cl	BNIXVQGCZULYKV-UHFFFAOYSA-N	No	3.2	201.849	0
6591	1,1,2,2-TETRACHLOROETHANE	C19534		C2H2Cl4	C(C(Cl)Cl)(Cl)Cl	QPFMBZIOSGYJDE-UHFFFAOYSA-N	No	2.4	167.888	0
12418	1,1,1,2-TETRACHLOROETHANE	C14705		C2H2Cl4	C(C(Cl)(Cl)Cl)Cl	QVLAWKAXOMEXPM-UHFFFAOYSA-N	No	2.7	167.888	0
5282253	domoic acid	C13732		C15H21NO6	CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O	VZFRNCSOCOPNDB-AOKDLOFSSA-N	No	-1.3	311.137	0
5282850	7,10,13,16,19-Docosapentaenoic acid			C22H34O2	CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O	YUFFSWGQGVEMMI-RCHUDCCISA-N	No	6.7	330.256	0
25630959	ricinoleate			C18H33O3-	CCCCCCC(CC=CCCCCCCCC(=O)[O-])O	WBHHMMIMDMUBKC-QJWNTBNXSA-M	No	6.4	297.243	-1
16685	TETRASUL	C19032		C12H6Cl4S	C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl	QUWSDLYBOVGOCW-UHFFFAOYSA-N	No	6.5	323.891	0
5462311	Boron			B	[B]	ZOXJGFHDIHLPTG-UHFFFAOYSA-N	No	NA	11.009	0
53518	QUIZALOFOP-ETHYL	C18530		C19H17ClN2O4	CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl	OSUHJPCHFDQAIT-UHFFFAOYSA-N	No	4.3	372.088	0
6393	CARBON TETRAFLUORIDE			CF4	C(F)(F)(F)F	TXEYQDLBPFQVAA-UHFFFAOYSA-N	No	1.8	87.994	0
131750204	Fluosol DA			C18H11F18NO2	C1=CC(=C(C=C1CCN)O)O.C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F	QZCJOXAIQXPLNS-UHFFFAOYSA-N	Yes	NA	615.05	0
107475	H-VAL-VAL-OH			C10H20N2O3	CC(C)C(C(=O)NC(C(C)C)C(=O)O)N	KRNYOVHEKOBTEF-YUMQZZPRSA-N	No	-2.8	216.147	0
118984375	UNII-1Y17CTI5SR			C257H383N65O77S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CNC=N2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	PBGKTOXHQIOBKM-FHFVDXKLSA-N	No	-13.1	5805.644	0
6010	methyltestosterone	"C07198;D00408"	HMDB0015655	C20H30O2	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C	GCKMFJBGXUYNAG-HLXURNFRSA-N	No	3.4	302.225	0
60726	Bromfenac	D07541	HMDB0015098	C15H12BrNO3	C1=CC(=C(C(=C1)CC(=O)O)N)C(=O)C2=CC=C(C=C2)Br	ZBPLOVFIXSTCRZ-UHFFFAOYSA-N	No	3.3	333	0
5385077	7-Hydroxymethotrexate			C20H22N8O6	CN(CC1=NC2=C(NC1=O)N=C(N=C2N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	HODZDDDNGRLGSI-UHFFFAOYSA-N	No	-0.8	470.166	0
122174	benzoyl-coenzyme A			C28H40N7O17P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O	VEVJTUNLALKRNO-VNTTVOJBSA-N	No	-4	871.141	0
5284549	dorzolamide	"C06969;D07871"	HMDB0015007	C10H16N2O4S3	CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C	IAVUPMFITXYVAF-XPUUQOCRSA-N	No	0.4	324.027	0
5280567	4-methylumbelliferone	"C03081;D00170"	HMDB0059622	C10H8O3	CC1=CC(=O)OC2=C1C=CC(=C2)O	HSHNITRMYYLLCV-UHFFFAOYSA-N	No	1.9	176.047	0
24415	Monoethylglycinexylidide	C16561	HMDB0060656	C12H18N2O	CCNCC(=O)NC1=C(C=CC=C1C)C	WRMRXPASUROZGT-UHFFFAOYSA-N	No	1.3	206.142	0
1935	Tacrine	"C01453;D08555"	HMDB0014526	C13H14N2	C1CCC2=NC3=CC=CC=C3C(=C2C1)N	YLJREFDVOIBQDA-UHFFFAOYSA-N	No	2.7	198.116	0
2723754	Tacrine hydrochloride	D02068		C13H15ClN2	C1CCC2=NC3=CC=CC=C3C(=C2C1)N.Cl	ZUFVXZVXEJHHBN-UHFFFAOYSA-N	Yes	NA	234.092	0
21885828	Hydrochloric acid, monohydrate			ClH3O	O.Cl	DKAGJZJALZXOOV-UHFFFAOYSA-N	Yes	NA	53.987	0
107683	Pentoxyresorufin			C17H17NO3	CCCCCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2	ZPSOKQFFOYYPKC-UHFFFAOYSA-N	No	3.2	283.121	0
114725	(10s,11s)-10,11-dihydroxy-10,11-dihydro-5h-dibenzo[b,f]azepine-5-carboxamide		HMDB0060568	C15H14N2O3	C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O	PRGQOPPDPVELEG-KBPBESRZSA-N	No	0.3	270.1	0
5591	troglitazone	D00395		C24H27NO5S	CC1=C(C(=C2CCC(OC2=C1C)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C)O	GXPHKUHSUJUWKP-UHFFFAOYSA-N	No	5.1	441.161	0
5437	2,4-THIAZOLIDINEDIONE			C3H3NO2S	C1C(=O)NC(=O)S1	ZOBPZXTWZATXDG-UHFFFAOYSA-N	No	0.1	116.988	0
43079	FLURIDONE	C18857		C19H14F3NO	CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3	YWBVHLJPRPCRSD-UHFFFAOYSA-N	No	3.2	329.103	0
3035	p,p'-DDE	C04596		C14H8Cl4	C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl	UCNVFOCBFJOQAL-UHFFFAOYSA-N	No	7	317.935	0
122411069	NA			C196H249N68O105P19S19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3CO)N4C=NC5=C4N=C(NC5=O)N)OP(=S)(O)OCC6C(CC(O6)N7C=C(C(=O)NC7=O)C)OP(=S)(O)OCC8C(CC(O8)N9C=CC(=NC9=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)O)S	NMYKBZSMOUFOJV-FJSWQEPZSA-N	No	-7.6	6432.601	0
134817159	Isoform A			C21H30N9O5P	CC(C)OC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)NC(=O)C3=NC=NC=C3	VYXXMAGSIYIYGD-NWAYQTQBSA-N	No	0	519.211	0
4032	mecamylamine	C07511	HMDB0014795	C11H21N	CC1(C2CCC(C2)C1(C)NC)C	IMYZQPCYWPFTAG-UHFFFAOYSA-N	No	2.6	167.167	0
9308	MUSCARINE	C07473		C9H20NO2+	CC1C(CC(O1)C[N+](C)(C)C)O	UQOFGTXDASPNLL-XHNCKOQMSA-N	No	0.1	174.149	1
16213095	Hydroxyethyl starch			C22H44O17	C(COCC1C(C(C(C(O1)OCCO)OCCO)OCCO)OCCO)O.C(C1C(C(C(C(O1)O)O)O)O)O	DNZMDASEFMLYBU-RNBXVSKKSA-N	Yes	NA	580.258	0
441289	pancuronium	C07551	HMDB0015430	C35H60N2O4+2	CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C	GVEAYVLWDAFXET-XGHATYIMSA-N	No	6.6	572.455	2
27350	PANCURONIUM BROMIDE	D00492		C35H60Br2N2O4	CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-].[Br-]	NPIJXCQZLFKBMV-YTGGZNJNSA-L	Yes	NA	732.29	0
16132131	Fibrinopeptide B			C66H93N19O25	CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C3CCC(=O)N3	MYRIFIVQGRMHRF-OECXYHNASA-N	No	-7.5	1551.659	0
84068	Isobleomycin A2			C55H84N17O21S3+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O	OYVAGSVQBOHSSS-UHFFFAOYSA-O	No	-7.5	1414.519	1
638034	RETINYL ACETATE	D01621		C22H32O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C	QGNJRVVDBSJHIZ-QHLGVNSISA-N	No	6.3	328.24	0
205	DL-Threonine			C4H9NO3	CC(C(C(=O)O)N)O	AYFVYJQAPQTCCC-UHFFFAOYSA-N	No	-2.9	119.058	0
5468	tiaprofenic acid	D01325	HMDB0015538	C14H12O3S	CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O	GUHPRPJDBZHYCJ-UHFFFAOYSA-N	No	3.3	260.051	0
87063	2,2,2-Trichloroethyl chloroformate			C3H2Cl4O2	C(C(Cl)(Cl)Cl)OC(=O)Cl	LJCZNYWLQZZIOS-UHFFFAOYSA-N	No	3	211.878	0
21226386	Carbonochloridate			CClO2-	C(=O)([O-])Cl	AOGYCOYQMAVAFD-UHFFFAOYSA-M	No	1.5	78.959	-1
69640	687-51-4			C6H14N2O	CC(C)CC(C(=O)N)N	FORGMRSGVSYZQR-YFKPBYRVSA-N	No	0.1	130.111	0
4913	PROCAINAMIDE	"C07401;D08421"	HMDB0015169	C13H21N3O	CCN(CC)CCNC(=O)C1=CC=C(C=C1)N	REQCZEXYDRLIBE-UHFFFAOYSA-N	No	0.9	235.168	0
4342	N-Acetylprocainamide		HMDB0041944	C15H23N3O2	CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C	KEECCEWTUVWFCV-UHFFFAOYSA-N	No	0.7	277.179	0
3825	ketoprofen	"C01716;D00132"	HMDB0015144	C16H14O3	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O	DKYWVDODHFEZIM-UHFFFAOYSA-N	No	3.1	254.094	0
6279	Medroxyprogesterone acetate	"C08150;D00951"		C24H34O4	CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C	PSGAAPLEWMOORI-PEINSRQWSA-N	No	4.1	386.246	0
10631	medroxyprogesterone	"C07119;D08166"	HMDB0001939	C22H32O3	CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C	FRQMUZJSZHZSGN-HBNHAYAOSA-N	No	3.5	344.235	0
6230	norethindrone	"C05028;D00182"	HMDB0014855	C20H26O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	VIKNJXKGJWUCNN-XGXHKTLJSA-N	No	3	298.193	0
5857	LYNESTRENOL	"C13037;D01580"		C20H28O	CC12CCC3C(C1CCC2(C#C)O)CCC4=CCCCC34	YNVGQYHLRCDXFQ-XGXHKTLJSA-N	No	4.5	284.214	0
9294	Ephedrine	"C01575;D00124"	HMDB0015451	C10H15NO	CC(C(C1=CC=CC=C1)O)NC	KWGRBVOPPLSCSI-WPRPVWTQSA-N	No	0.9	165.115	0
9331	Piritramide	D07288	HMDB0041990	C27H34N4O	C1CCN(CC1)C2(CCN(CC2)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N	IHEHEFLXQFOQJO-UHFFFAOYSA-N	No	3.7	430.273	0
9962276	Kemptide			C32H61N13O9	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)O)N	WIGDGIGALMYEBW-LLINQDLYSA-N	No	-5.7	771.472	0
135415975	6-Hydroxymethylpterin			C7H7N5O2	C1=C(N=C2C(=O)NC(=NC2=N1)N)CO	XGWIBNWDLMIPNF-UHFFFAOYSA-N	No	-2.2	193.06	0
456255	cefamandole	"C06879;D02344"	HMDB0015421	C18H18N6O5S2	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O	OLVCFLKTBJRLHI-AXAPSJFSSA-N	No	-0.9	462.078	0
6850761	Garlic			C12H21NO4S3	C=CCSS(=O)CC=C.C=CCS(=O)CC(C(=O)O)N	NEVNZJWAVFPOQZ-UHFFFAOYSA-N	Yes	NA	339.063	0
65036	Allicin	C07600	HMDB0033963	C6H10OS2	C=CCSS(=O)CC=C	JDLKFOPOAOFWQN-UHFFFAOYSA-N	No	1.3	162.017	0
2541	candesartan	"C07468;D00522"	HMDB0014934	C24H20N6O3	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O	HTQMVQVXFRQIKW-UHFFFAOYSA-N	No	4.1	440.16	0
22123692	cyclohexyl isopropyl carbonate			C10H18O3	CC(C)OC(=O)OC1CCCCC1	VTDCYOLLYVAJSY-UHFFFAOYSA-N	No	3.1	186.126	0
6918297	Hexarelin			C47H58N12O6	CC1=C(C2=CC=CC=C2N1)CC(C(=O)NC(C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC6=CN=CN6)N	RVWNMGKSNGWLOL-GIIHNPQRSA-N	No	2.3	886.46	0
134826560	Arg-Thr-Leu-His-Arg-Asn-Glu-Tyr-Gly-Ile			C54H87N19O16	CCC(C)C(C(=O)O)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)N	WTMXZMYIGOFWLE-GQSIZAGQSA-N	No	-7.1	1257.658	0
6419725	Carotene			C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C	ANVAOWXLWRTKGA-NTXLUARGSA-N	No	13.6	536.438	0
24090	ALPHA-CAROTENE			C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C	ANVAOWXLWRTKGA-UHFFFAOYSA-N	No	13.6	536.438	0
3658	hydroxyzine	"C07045;D08054"	HMDB0014697	C21H27ClN2O2	C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	No	3.7	374.176	0
5403	terbutaline	"C07129;D08570"	HMDB0015009	C12H19NO3	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	XWTYSIMOBUGWOL-UHFFFAOYSA-N	No	0.9	225.136	0
73544	2,5-Anhydro-D-mannitol			C6H12O5	C(C1C(C(C(O1)CO)O)O)O	MCHWWJLLPNDHGL-KVTDHHQDSA-N	No	-1.5	164.068	0
4534	NORDIHYDROGUAIARETIC ACID	C10719		C18H22O4	CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O	HCZKYJDFEPMADG-UHFFFAOYSA-N	No	4.3	302.152	0
6450878	Etiocobalamin			C50H72CoN13O8-3	CC1=C2C(C(C([N-]2)C3(C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCC(C)O.[C-]#N.[C-]#N.[Co]	NWXVHVXSDZHCFS-TWXWJCICSA-M	Yes	NA	1041.496	-3
107706	Sivelestat	D03788		C20H22N2O7S	CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)O	BTGNGJJLZOIYID-UHFFFAOYSA-N	No	3	434.115	0
101175278	F1alpha			C25H43N3O18	CC(=O)NC1C(C(C(OC1OCC(C(=O)O)N)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)NC(=O)C)O)O	JPQYDUJDUQNSHE-JXCMMSTFSA-N	No	-9.9	673.254	0
4049	Methylglucamine			C7H17NO5	CNCC(C(C(C(CO)O)O)O)O	MBBZMMPHUWSWHV-UHFFFAOYSA-N	No	-2.8	195.111	0
92721	argatroban	D00181		C23H38N6O6S	CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C.O	AIEZTKLTLCMZIA-CZSXTPSTSA-N	Yes	NA	526.257	0
71191	Cromakalim			C16H18N2O3	CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C	TVZCRIROJQEVOT-LSDHHAIUSA-N	No	0.8	286.132	0
3736	iopromide	D01893	HMDB0041910	C18H24I3N3O8	CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I	DGAIEPBNLOQYER-UHFFFAOYSA-N	No	-2.1	790.87	0
656598	Methylatropine			C18H26NO3+	C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	PIPAJLPNWZMYQA-RYTJFDOTSA-N	No	1.8	304.191	1
5464343	imidapril	D08068	HMDB0041907	C20H27N3O6	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C(CN(C2=O)C)C(=O)O	KLZWOWYOHUKJIG-BPUTZDHNSA-N	No	-0.7	405.19	0
145907	N-Desmethylamifloxacin			C15H17FN4O3	CNN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	LXBOHKNFMYPYOJ-UHFFFAOYSA-N	No	-0.2	320.128	0
445459	[5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXYLIC ACID			C22H20ClN3O4	C1C(CN1C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)C(=O)O	RONLONYAIBUEKT-IBGZPJMESA-N	No	3.1	425.114	0
194843	110033-82-4			C44H67NO8	CCCCCCCCCCCCOCC(COC(=O)CCCC(=O)OC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2)OCCCCCCCCCCCC	AOXXJZRAXKDPIQ-UHFFFAOYSA-N	No	12.3	737.487	0
5017	106105-17-3			C20H24Cl2O4	CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3	YAWWQIFONIPBKT-UHFFFAOYSA-N	No	6.5	398.105	0
122023	117690-79-6			C19H28N4O3	CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCC(C)(C)C2=NNN=N2	WCGXJPFHTHQNJL-UHFFFAOYSA-N	No	4.6	360.216	0
163816	Cyclodecyl xanthogenate			C13H20NaOS2+	C1CC2CC1CC3CC(C2)C(C3)OC(=S)S.[Na+]	JEOCMLUTANRVCM-UHFFFAOYSA-N	Yes	NA	279.085	1
128467	1-PFu			C12H7FN2O4	C1=CC=C2C(=C1)C(OC2=O)N3C=C(C(=O)NC3=O)F	JADGCGSQDUSAED-UHFFFAOYSA-N	No	0.8	262.039	0
125352	AZ-Dtlet			C36H48F3N9O12	CCC(C)C(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)N=[N+]=[N-])NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)N.C(=O)(C(F)(F)F)O	UCFGMUIOXIWFNT-DFQFOBHNSA-N	Yes	NA	855.337	0
122007	99946-24-4			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=C2)CCCCC(=O)O)O)O	JANVYOZZTKSZGN-UHFFFAOYSA-N	No	3.4	350.246	0
133963	2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-n-propylacetamide			C18H17Cl2N3O	CCCNC(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl	LWAFDLISZHSQTB-UHFFFAOYSA-N	No	3.7	361.075	0
130137	2-(2-amino-1-hydroxycyclobutyl)acetic acid			C6H11NO3	C1CC(C1N)(CC(=O)O)O	IZMVGEWQSBMVIU-UHFFFAOYSA-N	No	-3.2	145.074	0
75220	Didemethylchlorpromazine sulfoxide			C15H15ClN2OS	C1=CC=C2C(=C1)N(C3=C(S2=O)C=CC(=C3)Cl)CCCN	YGJLHHBXRHEYRU-UHFFFAOYSA-N	No	2.9	306.059	0
164933	Uric acid ribonucleoside	C05513		C10H12N4O7	C(C1C(C(C(O1)N2C3=C(C(=O)NC2=O)NC(=O)N3)O)O)O	MFGPUMDDJCTHOI-UMMCILCDSA-N	No	-3.2	300.071	0
124862	N-Formyl-1-aminopyrene			C17H11NO	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)NC=O	YRRFNWAQLGOASH-UHFFFAOYSA-N	No	4.2	245.084	0
127882	153954-29-1			C12H13N5O	CC1=CN=C2C=C(C3=C(C2=N1)N=C(N3C)N)CO	LBDRKRYEJXQHBG-UHFFFAOYSA-N	No	0.1	243.112	0
64657	8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-morpholin-4-ylpropanoate			C15H26N2O3	CN1C2CCC1CC(C2)OC(=O)CCN3CCOCC3	JBICFMQWCKPGRR-UHFFFAOYSA-N	No	0.9	282.194	0
19107	Hercules 7522			C11H14ClNO2	CC(C)C1=C(C(=CC=C1)OC(=O)NC)Cl	OYQYZTQPLCFOSQ-UHFFFAOYSA-N	No	3.3	227.071	0
92874	Levoverbenone			C10H14O	CC1=CC(=O)C2CC1C2(C)C	DCSCXTJOXBUFGB-JGVFFNPUSA-N	No	1.6	150.104	0
133364	4-[2-(1h-indol-3-yl)ethyl]piperidin-2-one			C15H18N2O	C1CNC(=O)CC1CCC2=CNC3=CC=CC=C32	CAZMDHPORKESKF-UHFFFAOYSA-N	No	2.7	242.142	0
71931	Dimethyltubocurarinium chloride			C40H48Cl2N2O6	C[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C.[Cl-].[Cl-]	IRPSJVWFSWAZSZ-OIUSMDOTSA-L	Yes	NA	722.289	0
101674	2alpha-Methyl-9alpha-fluorocortisol			C22H31FO5	CC1CC2(C(=CC1=O)CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F)C	YUCOGNZKLOYCGL-CPEVGGJCSA-N	No	2.2	394.216	0
23318	AFLATOXIN M2			C17H14O7	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O	OQLKWHFMUPJCJY-UHFFFAOYSA-N	No	0.2	330.074	0
128484	L 652813			C24H21N6NaO5S2	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)N=C4C=CN(C=C4)CC5=CC=CC=C5)SC2)C(=O)[O-].[Na+]	HXSQWCAKUWKQMD-OTCZLQCGSA-M	Yes	NA	560.091	0
171833	67398-03-2			C9H13BN2O3S2	B1(C2=C(C=NN1S(=O)(=O)CCC)SC(=C2)C)O	TVXLILKNSPCVRB-UHFFFAOYSA-N	No	NA	272.046	0
146217	8'-Hydroxydihydroergotamine			C33H37N5O6	CC1(C(=O)N2C(C(=O)N3C(C2(O1)O)CCC3O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	AHRNWGXNCFKOII-UYPVSMPXSA-N	No	1.8	599.274	0
118779	2,4-Bis(5,6-diphenyl-1,2,4-triazin-3-yl)pyridine			C35H23N7	C1=CC=C(C=C1)C2=C(N=NC(=N2)C3=CC(=NC=C3)C4=NC(=C(N=N4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7	VPFRKCLANRPJBN-UHFFFAOYSA-N	No	5.4	541.201	0
195341	Hspi-TC			C54H78N12O18S	CCC(C)C(C(=O)O)NC(=O)CNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(CSCNC(=O)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=C(C=C3)O)N	PLOKPOFUMYRUII-ABPFCAAFSA-N	No	-4	1214.528	0
193987	CHEMBL307192			C22H36N4O5	CC1(C(=O)N(C(=O)N1C)CC(C(CC2CCCC2)C(=O)N3CCCCC3)C(=O)NO)C	GFUITADOEPNRML-IAGOWNOFSA-N	No	1.6	436.269	0
131627	Eth 615			C31H25FN2O3	C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)N(CC4=CC=C(C=C4)C(=O)O)CC5=CC(=CC=C5)F	KRCUWCAUDKTMPB-UHFFFAOYSA-N	No	6.4	492.185	0
170758	N-Acetyl-D-galactosamine 4-sulfate			C8H15NO9S	CC(=O)NC(C=O)C(C(C(CO)O)OS(=O)(=O)O)O	RKFMAQNDSSSRTH-OSMVPFSASA-N	No	-3.8	301.047	0
94818	2-Bromo-N-phenylacetamide			C8H8BrNO	C1=CC=C(C=C1)NC(=O)CBr	DCPLOIFDMMEBQZ-UHFFFAOYSA-N	No	1.9	212.979	0
76982	5-Phenyl-3H-1,2-dithiole-3-thione			C9H6S3	C1=CC=C(C=C1)C2=CC(=S)SS2	NYJHOCZVKHRRLG-UHFFFAOYSA-N	No	2.8	209.963	0
302430	beta-Asp-gly		HMDB0011165	C6H10N2O5	C(C(C(=O)O)N)C(=O)NCC(=O)O	ZTEDWFWBGPKUOD-UHFFFAOYSA-N	No	-4.5	190.059	0
159525	Reactive Yellow 13			C19H14ClN4Na3O12S3	CC1=NN(C(=O)C1N=NC2=C(C=C(C(=C2)C(=O)[O-])Cl)S(=O)(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]	JVWFJQBGRJXMOM-UHFFFAOYSA-K	Yes	NA	689.915	0
205964	150450-00-3			C19H19N3O5	COC1=C(C(=C2C(=C1)C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)OC)OC	OTQULNJSJQEICR-UHFFFAOYSA-N	No	3.1	369.132	0
121874	UNII-1EZJ25PZ5X			C29H32O3	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)C(=O)C)C)O	OPKMKRUFBKTTRF-GCNJZUOMSA-N	No	3.3	428.235	0
146127	90060-06-3			C10H24N6O4S4	CN=C(NCCSSCCNC(=NC)NS(=O)(=O)C)NS(=O)(=O)C	FLOFMJRPUSLRKL-UHFFFAOYSA-N	No	-1.3	420.074	0
121869	48740 RP			C12H11N3OS	C1C2=C(C=CN2C(S1)C3=CN=CC=C3)C(=O)N	ARFOASMERCHFBY-UHFFFAOYSA-N	No	0.5	245.062	0
132318	140890-71-7			C27H27F2NO5	CCN(CCC1=CC=CC=C1)OCC2=C(C=C(C=C2)F)C3=CC=C(C=C3)F.C(=CC(=O)O)C(=O)O	GMPALWBPFJCWPO-UHFFFAOYSA-N	Yes	NA	483.186	0
192019	2,6,10,14-Tetramethylhexadecan-1-ol			C20H42O	CCC(C)CCCC(C)CCCC(C)CCCC(C)CO	MCLAAIPWDRUBAZ-UHFFFAOYSA-N	No	8.5	298.324	0
8372	118-82-1	C14287		C29H44O2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	MDWVSAYEQPLWMX-UHFFFAOYSA-N	No	9.8	424.334	0
73043	Diazenedicarboxylic acid bis(N'-methylpiperazide)			C12H22N6O2	CN1CCN(CC1)C(=O)N=NC(=O)N2CCN(CC2)C	KKAJOAPHSIINCB-UHFFFAOYSA-N	No	-0.2	282.18	0
128354	FR-62765			C16H18O5	CCOC(=O)CCC1C(=C(C(=O)O1)OC)C2=CC=CC=C2	ODHJHYPKZNTPCS-UHFFFAOYSA-N	No	2.2	290.115	0
152996	2-Carboxyribitol 1,5-bisphosphate			C6H14O13P2	C(C(C(C(COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O)O	ITHCSGCUQDMYAI-KODRXGBYSA-N	No	-5.8	355.991	0
124493	Mdl 74366			C19H30ClNO3	CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCN(C)C.Cl	JMEHNOZNAWODKF-UHFFFAOYSA-N	Yes	NA	355.191	0
161922	U 23469			C26H28O4	COC1CC2=CC=CC=C2C(C1C3=CC=CC=C3)C4=CC=C(C=C4)OCC(CO)O	PFODAQWDTSWGTH-UHFFFAOYSA-N	No	4	404.199	0
50221	Enciprazine HCl	D03992		C23H34Cl2N2O6	COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC(=C(C(=C3)OC)OC)OC)O.Cl.Cl	RZPWWIJNWAEUTD-UHFFFAOYSA-N	Yes	NA	504.179	0
152269	BRN 0592463			C21H28N6O3	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(C(CC3=CC=CC=C3)N4CCNCC4)O	YLYYYPPNTJHUJD-UHFFFAOYSA-N	No	0.3	412.222	0
4862	Phomopsin A			C36H45ClN6O12	CCC(=C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN1C(=O)C2C(OC3=C(C(=CC(=C3)C(C(C(=O)NC(C(=O)N2)C(=C)C)NC)O)Cl)O)(C)CC)C	FAFRRYBYQKPKSY-UHFFFAOYSA-N	No	0.3	788.278	0
65724	VERBENONE			C10H14O	CC1=CC(=O)C2CC1C2(C)C	DCSCXTJOXBUFGB-SFYZADRCSA-N	No	1.6	150.104	0
129305	120904-46-3			C20H34O4	CCCCCC=CCC(CCC=CC=CC(CCCC(=O)O)O)O	NKUPFHTVILUPKF-RTBURBONSA-N	No	4.3	338.246	0
146336	2-(2-Fluoroethylthio)-6-(1-hydroxyethyl)penem-3-carboxylate			C8H9NO4S	CC(C1C2N(C1=O)C(=CS2)C(=O)O)O	IYPZTSDEYRDCBO-HGWBJXFBSA-N	No	0.1	215.025	0
156362	75704-19-7			C11H13N3O	C1CN2C(CN1)C(=O)NC3=CC=CC=C32	FRZDVWUAWCOHDI-UHFFFAOYSA-N	No	0.4	203.106	0
128723	8-(N-Methyl)mitozolomide			C8H9ClN6O2	CNC(=O)C1=C2N=NN(C(=O)N2C=N1)CCCl	ZIBAAYKCNSFPRL-UHFFFAOYSA-N	No	-0.1	256.048	0
16811	Dicamba dimethylamine			C10H13Cl2NO3	CNC.COC1=C(C=CC(=C1C(=O)O)Cl)Cl	JDRFUUBRGGDEIZ-UHFFFAOYSA-N	Yes	NA	265.027	0
439768	13-Hydroxylupanine	C02621		C15H24N2O2	C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)O	JVYKIBAJVKEZSQ-VJTDZRGJSA-N	No	0.6	264.184	0
62281	79704-88-4			C23H30N2O	CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CC=C2)C3=CC=CC=C3	NGTVDHYUFBKWID-UHFFFAOYSA-N	No	4.5	350.236	0
434240	82026-06-0			C20H32O4	CC12CCC(=O)C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO	PCKFULMONJBMIR-UHFFFAOYSA-N	No	2.2	336.23	0
176060	107793-48-6			AlCoCrH3MoNiTiW	[AlH3].[Ti].[Cr].[Co].[Ni].[Mo].[W]	HACJRKFSJFUNOH-UHFFFAOYSA-N	Yes	NA	528.618	0
128937	Cyclopentenyluracil			C10H12N2O5	C1=CN(C(=O)NC1=O)C2C=C(C(C2O)O)CO	FCWVOJUKQSHZIV-VDAHYXPESA-N	No	-2.1	240.075	0
195364	122364-82-3			C14H11NO3S	C1C(N=C(S1)C2=CC3=C(C=C2)C=C(C=C3)O)C(=O)O	DYBTWQQNDQLASO-GFCCVEGCSA-N	No	2.7	273.046	0
171112	Aldosterone 21-sulfate			C21H28O8S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COS(=O)(=O)O)C=O)O	LWCMITUCQRJZGP-ZVIOFETBSA-N	No	0.7	440.15	0
151251	Swietenose			C12H22O11	C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O	AYRXSINWFIIFAE-VLGSDMRPSA-N	No	-5	342.116	0
177232	171252-79-2			C15H25NO7	CC1C(=C)CC2(O1)CCN(CC2)C.C(C(C(=O)O)O)(C(=O)O)O	RMKUOCBJRZODFU-LREBCSMRSA-N	Yes	NA	331.163	0
133949	Prc 2362			C16H18N2O4S2	COS(=O)(=O)O.C1CN(CC2=C1SC=C2)CC3=CC=CC=C3C#N	FKYKULQVCICKHU-UHFFFAOYSA-N	Yes	NA	366.071	0
23360	clorprenaline hydrochloride			C11H17Cl2NO	CC(C)NCC(C1=CC=CC=C1Cl)O.Cl	CPCPUCRSKRHVAH-UHFFFAOYSA-N	Yes	NA	249.069	0
432606	NSC311152			C25H32N3O3+	CCN(CC)CC[N+]1=CC2=C(C=C1)C(=C3C(=C2C)C4=C(N3)C=CC(=C4)O)C.CC(=O)O	WHMNPIDOCVCZKA-UHFFFAOYSA-O	Yes	NA	422.244	1
9976	3-Fluoro-dl-phenylalanine			C9H10FNO2	C1=CC(=CC(=C1)F)CC(C(=O)O)N	VWHRYODZTDMVSS-UHFFFAOYSA-N	No	-1.9	183.07	0
337960	NSC358285			C19H25N7O14P2S	C1=C(N=C(S1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	INQLNSVYIFCUML-UHFFFAOYSA-N	No	-5.8	669.066	0
134840	Cgp 8716			C18H19N3O	CC(C)(C)C1=NC(=C(N1)C2=CC=C(C=C2)O)C3=CN=CC=C3	MZGWIQCWWSGSRK-UHFFFAOYSA-N	No	3.7	293.153	0
107698	1,2,3,4,6,7-Hexachloronaphthalene			C10H2Cl6	C1=C2C(=CC(=C1Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl	ZRNSVEOEIWQEMU-UHFFFAOYSA-N	No	7	333.826	0
353369	Semiglabrin			C23H20O6	CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C	XTIQPKJOGKMOSY-UHFFFAOYSA-N	No	3.3	392.126	0
243761	16alpha-Hydroxyprogesterone			C21H30O3	CC(=O)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	LOVNYFVWYTXDRE-RMWFXKKMSA-N	No	3.3	330.219	0
128449	SK&F-95601			C18H19ClN4O3S	COC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC=CC(=C3Cl)N4CCOCC4	OGHHMBMLUJWHGH-UHFFFAOYSA-N	No	1.9	406.087	0
68056	Dichloramine T			C7H7Cl2NO2S	CC1=CC=C(C=C1)S(=O)(=O)N(Cl)Cl	ARGDYOIRHYLIMT-UHFFFAOYSA-N	No	2.5	238.957	0
1241	Skf-77434			C19H21NO2	C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O	QBUVZVXIRYFENV-UHFFFAOYSA-N	No	3.6	295.157	0
189031	Manganese(III) porphyrin			C20H12MnN4	C1=CC2=CC3=CC=C([N-]3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1[N-]2.[Mn+2]	SHGAIWMPHRJNOD-UHFFFAOYSA-N	Yes	NA	363.044	0
159713	Kartocid			C18H33Cl2CuN3O3	C1CCC(=O)NCC1.C1CCC(=O)NCC1.C1CCC(=O)NCC1.[Cl-].[Cl-].[Cu+2]	IPLDUAFIYUHUET-UHFFFAOYSA-L	Yes	NA	472.119	0
129159	105958-84-7			C10H11N3O2	C1CN=C(N1)NC2=CC=C(C=C2)C(=O)O	OBROJPONABYYMT-UHFFFAOYSA-N	No	0.6	205.085	0
194789	AEPA			C8H16N2O3	CCNC(=O)CCCC(C(=O)O)N	ZMXHNPBUQVXPDM-LURJTMIESA-N	No	-3	188.116	0
164234	126959-88-4			C47H66N12O11	CNCC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)O	YIUBSFCQATYQJB-VCMDLEIESA-N	No	-3.5	974.497	0
44422	52865-60-8			C19H18ClN3O	CN(C)CCN1C2=CC=CC=C2C3=C(C1=O)NC4=C3C=C(C=C4)Cl	HLXLOSASJAVRJS-UHFFFAOYSA-N	No	3.8	339.114	0
60713	Delequamine			C18H26N2O3S	COC1=CC2=C(C=C1)C3CC4C(CCCN4S(=O)(=O)C)CN3CC2	JKDBLHWERQWYKF-JLSDUUJJSA-N	No	2	350.166	0
114676	49852-81-5			C21H34O5	CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)OC)O	WNBMQMMGBBWUOZ-MANSERQUSA-N	No	2.9	366.241	0
195975	Dezocine glucuronide			C22H31NO7	CC12CCCCCC(C1N)CC3=C2C=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	OGFASZKCOLUFAW-LCZVVBTCSA-N	No	-0.1	421.21	0
124661	2-(2,6-Dimethylphenoxy)-N,N-dimethylethanamine			C12H19NO	CC1=C(C(=CC=C1)C)OCCN(C)C	YGPOHTAZCCHSKG-UHFFFAOYSA-N	No	3.1	193.147	0
131435	131888-54-5			C28H36N4O5S	CC(C)(CCN1CCN(CC1)C(=O)C2CSC(N2)C3=CN=CC=C3)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O	LBPPBLYOJCIZRW-UHFFFAOYSA-N	Yes	NA	540.241	0
92100	3-Fluoro-DL-tyrosine			C9H10FNO3	C1=CC(=C(C=C1CC(C(=O)O)N)F)O	VIIAUOZUUGXERI-UHFFFAOYSA-N	No	-2.3	199.064	0
162754	Mohdop			C22H28O5	CC12CC(C3C(C1CCC2C(=O)C(=O)OC)CCC4=CC(=O)C=CC34C)O	JZCOBGHTAHKMBZ-CNUHWHHESA-N	No	2.9	372.194	0
65539	AQ 1994			C15H18ClNO2S	C1COCCN1CCC(=O)C2=CSC3=CC=CC=C32.Cl	MHFIDACTVZJUFJ-UHFFFAOYSA-N	Yes	NA	311.075	0
462199	Saframycin A			C29H30N4O8	CC1=C(C(=O)C2=C(C1=O)CC3C4C5=C(CC(N4C)C(N3C2CNC(=O)C(=O)C)C#N)C(=O)C(=C(C5=O)OC)C)OC	JNEGMBHBUAJRSX-UHFFFAOYSA-N	No	-0.3	562.206	0
41496	55636-92-5			C16H23NO4	CC(C)NCC(COC1=CC=CC2=C1OC(=C2)C(C)O)O	SOBIXRUSPZTLPQ-UHFFFAOYSA-N	No	1.6	293.163	0
375915	1-(2-aminohexyldisulfanyl)hexan-2-amine			C12H28N2S2	CCCCC(CSSCC(CCCC)N)N	RZBYAJLLZSNUFB-UHFFFAOYSA-N	No	2.7	264.169	0
160086	Pluronic dibenzoyl ester			C12H16O4	CC1CO1.C1CO1.C1=CC=C(C=C1)C(=O)O	FGAIMUMAGKJPGZ-UHFFFAOYSA-N	Yes	NA	224.105	0
131303	Propionylcarnitine-taurine amide			C12H24N2O6S	CCC(=O)OC(CC(=O)NCCS(=O)(=O)[O-])C[N+](C)(C)C	GVUMQCYAFGFJPT-SNVBAGLBSA-N	No	-1.2	324.136	0
146908	96436-73-6			C22H35N3O7S	CCN(CC)CCNC(=O)N(CCS(=O)(=O)C1=CC=CC=C1)C(C)C.C(=CC(=O)O)C(=O)O	CMKAKNPPMGLPRW-UHFFFAOYSA-N	Yes	NA	485.22	0
127708	11-Hydroxy-N-n-propylnoraporphine			C19H21NO	CCCN1CCC2=CC=CC3=C2C1CC4=C3C(=CC=C4)O	WZJSIHGOLMMBAL-UHFFFAOYSA-N	No	3.5	279.162	0
7	9-ethyl-9h-purin-6-amine			C7H9N5	CCN1C=NC2=C1N=CN=C2N	MUIPLRMGAXZWSQ-UHFFFAOYSA-N	No	0.2	163.086	0
38527	1,4,7,8-TETRACHLORODIBENZO-P-DIOXIN			C12H4Cl4O2	C1=CC(=C2C(=C1Cl)OC3=CC(=C(C=C3O2)Cl)Cl)Cl	FCRXUTCUWCJZJI-UHFFFAOYSA-N	No	6.4	321.894	0
164793	L-Serine-phosphoethanolamine	C03872		C5H13N2O6P	C(COP(=O)(O)OCC(C(=O)O)N)N	UQDJGEHQDNVPGU-BYPYZUCNSA-N	No	-7.8	228.051	0
170232	39637-74-6			C10H13ClO3	CC1(C2(CCC1(OC2=O)C(=O)Cl)C)C	PAXWODJTHKJQDZ-VHSXEESVSA-N	No	2.3	216.055	0
6980	4-CHLORO-2-NITROPHENOL			C6H4ClNO3	C1=CC(=C(C=C1Cl)[N+](=O)[O-])O	NWSIFTLPLKCTSX-UHFFFAOYSA-N	No	2.5	172.988	0
126544	L 698680			C17H18N2O3	CCC1=C(NC(=O)C(=C1)CCC2=NC3=CC=CC=C3O2)CO	OOWYYMHQCRLNSR-UHFFFAOYSA-N	No	1.8	298.132	0
135839	2-(5-Bromo-2-pyridylazo)-5-(N-propyl-N-sulfopropylamino)aniline			C17H22BrN5O3S	CCCN(CCCS(=O)(=O)O)C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)Br)N	YXJNMGQKEHKGTP-UHFFFAOYSA-N	No	3.3	455.063	0
132911	3,5-Dipt			C22H29NO4	CCC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C)C)CC)CC(C(=O)O)N	GKJDPEATLHJZAT-UHFFFAOYSA-N	No	2.5	371.21	0
429598	Bouvardin			C40H48N6O10	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C	TWOWSRSKGJSZHZ-UHFFFAOYSA-N	No	1.9	772.343	0
162795	St 93			C10H13ClN4O3	CC1=C(C(=CC=C1)Cl)NC2=NCCN2.[N+](=O)(O)[O-]	LJEDXOCEUUUSGQ-UHFFFAOYSA-N	Yes	NA	272.068	0
208928	Eptapirone	D02576		C16H23N7O2	CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=NC=CC=N3	NMYAHEULKSYAPP-UHFFFAOYSA-N	No	0.4	345.191	0
25381	MELITRACEN HYDROCHLORIDE	D01110		C21H26ClN	CC1(C2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31)C.Cl	RADLXCPDUXFGFF-UHFFFAOYSA-N	Yes	NA	327.175	0
193439	2-(1H-1,2,4-triazol-5-yl)ethanamine			C4H8N4	C1=NNC(=N1)CCN	GQJKIUVXXQXJFO-UHFFFAOYSA-N	No	-0.7	112.075	0
131905	S 14506 hydrochloride			C24H27ClFN3O2	COC1=CC2=C(C=CC=C2N3CCN(CC3)CCNC(=O)C4=CC=C(C=C4)F)C=C1.Cl	HWLZKPKZVOLFGK-UHFFFAOYSA-N	Yes	NA	443.178	0
135097	1,3-DP-Chlorambucil			C49H85Cl2NO6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl	ONYSZSAXTDHFPL-UHFFFAOYSA-N	No	18.2	853.575	0
195746	Eth 603			C31H26N2O3	C1=CC=C(C=C1)CN(CC2=CC=C(C=C2)C(=O)O)C3=CC(=CC=C3)OCC4=NC5=CC=CC=C5C=C4	HFCVANWDNMLKNT-UHFFFAOYSA-N	No	6.3	474.194	0
441593	Haemanthamine	C08527		C17H19NO4	COC1CC2C3(C=C1)C(CN2CC4=CC5=C(C=C34)OCO5)O	YGPRSGKVLATIHT-HSHDSVGOSA-N	No	1.3	301.131	0
12634	Xylocholine			C13H22NO+	CC1=C(C(=CC=C1)C)OCC[N+](C)(C)C	RXYWAURTGUPANZ-UHFFFAOYSA-N	No	3.1	208.17	1
196008	Cholestane-3,7,12,25-tetrol-3-glucuronide			C33H56O10	CC(CCCC(C)(C)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)O)C	FHOADKVSESICIH-PTKXJPCFSA-N	No	3.6	612.387	0
124532	cis-Apo			C20H31NO3	C1CC(C(C1)NCCC2=CC=C(C=C2)O)CCCCCCC(=O)O	KXSXGSNTQHVBCJ-UHFFFAOYSA-N	No	2.1	333.23	0
132332	141117-01-3			C24H24FN3O3	CC(C)C1=NN(C(=C1C=CC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=N4	LRZMDTLDCSDUGJ-UHFFFAOYSA-N	No	3.9	421.18	0
98014	3900-93-4			C13H16O2	C1CCC(C1)C(C2=CC=CC=C2)C(=O)O	BCJIDGDYYYBNNB-UHFFFAOYSA-N	No	3.6	204.115	0
1882	7-(2-Chloroethyl)theophylline			C9H11ClN4O2	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl	QCIARNIKNKKHFH-UHFFFAOYSA-N	No	0.1	242.057	0
133639	3-Pyridinecarboxamide, 1,6-dihydro-6-oxo-N-(tetrahydro-2-oxo-3-thienyl)-			C10H10N2O3S	C1CSC(=O)C1NC(=O)C2=CNC(=O)C=C2	DFLXDULNWLDAJO-UHFFFAOYSA-N	No	-0.2	238.041	0
130039	Tyr-gly-trp-met-asp-phe-gly			C42H50N8O11S	CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)N	WXKCQBMBMPDJRA-JUZBSFEJSA-N	No	-1.1	874.332	0
88898	2,4-Dimethylaniline hydrochloride			C8H12ClN	CC1=CC(=C(C=C1)N)C.Cl	HFXISSJBRAPVLG-UHFFFAOYSA-N	Yes	NA	157.066	0
135156	Bmy 25368			C19H25N3O3	C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=C(C(=O)C3=O)N	KSBYXRUNSLGUNE-UHFFFAOYSA-N	No	2	343.19	0
196035	VD-2085			C30H39BrN4O9S2	CC1(C(N2C(S1)C(C2=O)Br)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C	NSZOIZOWOWUYKG-GFZUYOJISA-N	Yes	NA	742.134	0
433451	Schisanhenol			C23H30O6	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OC	FYSHYFPJBONYCQ-UHFFFAOYSA-N	No	4.9	402.204	0
70877	Carbobenzoxyglycyl-L-proline			C15H18N2O5	C1CC(N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O	ZTUKZKYDJMGJDC-UHFFFAOYSA-N	No	0.7	306.122	0
152234	3-Methoxyamphetamine			C10H15NO	CC(CC1=CC(=CC=C1)OC)N	VEJWNIYARKAHFI-UHFFFAOYSA-N	No	2	165.115	0
122334	AJ 76			C15H23NO	CCCNC1CCC2=C(C1C)C=CC=C2OC	YGHLYBIUVOLKCV-SMDDNHRTSA-N	No	3.4	233.178	0
130427	RG 12915			C20H25ClN2O2	C1CCC2C(C1)C3=C(O2)C(=CC(=C3)Cl)C(=O)NC4CN5CCC4CC5	LDYMIBZOCSHLBG-UHFFFAOYSA-N	No	3.7	360.16	0
8753	139-07-1	D07210		C21H38ClN	CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]	JBIROUFYLSSYDX-UHFFFAOYSA-M	Yes	NA	339.269	0
21509	Coriphosphine			C16H18ClN3	CC1=C(C=C2C(=C1)C=C3C=CC(=CC3=N2)[NH+](C)C)N.[Cl-]	JRMDFAKCPRMZKA-UHFFFAOYSA-N	Yes	NA	287.119	0
119572	2-Pyrrolidinone,3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-1-methoxy-			C20H29NO3	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2CCN(C2=O)OC	NJTQENWDJVHUOX-UHFFFAOYSA-N	No	4.9	331.215	0
216230	Elarofiban			C22H32N4O4	C1CC(CN(C1)C(=O)CCC2CCNCC2)C(=O)NC(CC(=O)O)C3=CN=CC=C3	ABNXKGFLZFSILK-MOPGFXCFSA-N	No	-2.2	416.242	0
125752	Trichlorfon-chloral hemiacetal			C6H9Cl6O5P	COP(=O)(C(C(Cl)(Cl)Cl)OC(C(Cl)(Cl)Cl)O)OC	HZGOLOSDLOADOX-UHFFFAOYSA-N	No	2.7	403.829	0
194935	125228-51-5			C33H59BrN2O4S	CCCCCCCCCCCCCCCCCCNC(=O)OCC(=C)COC(=O)CCCCCC[N+]1=CSC=C1.[Br-]	AGTKBDKZOLNSON-UHFFFAOYSA-N	Yes	NA	658.338	0
133906	Thiobenzyl N-heptafluorobutyrylanthranilate			C18H12F7NO2S	C1=CC=C(C=C1)CSC(=O)C2=CC=CC=C2NC(=O)C(C(C(F)(F)F)(F)F)(F)F	QQIQOXWHMJDAHF-UHFFFAOYSA-N	No	6	439.048	0
3970	LY 278584			C17H22N4O	CN1C2CCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	DDHAJFBBJWHSBR-UHFFFAOYSA-N	No	2.4	298.179	0
80086	alverine hydrochloride			C20H28ClN	CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.Cl	ZKRKHXXSBDSIKQ-UHFFFAOYSA-N	Yes	NA	317.191	0
515780	AC1LAL75			C39H50N6O6	CC(C)C1=NC(=CO1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	BZQBNJZFECMNEE-OZFLXDGESA-N	No	5.3	698.379	0
667531	(R)-DOBUTAMINE			C18H23NO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O	JRWZLRBJNMZMFE-CYBMUJFWSA-N	No	3.4	301.168	0
542717	2,4-DIHYDROXYTHIAZOLE			C3H3NO2S	C1=C(NC(=O)S1)O	MQYUOKQDHLEQAC-UHFFFAOYSA-N	No	0.1	116.988	0
644025	(R)-Ketamine			C13H16ClNO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl	YQEZLKZALYSWHR-CYBMUJFWSA-N	No	2.2	237.092	0
657309	ipratropium	C07052	HMDB0014476	C20H30NO3+	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	OEXHQOGQTVQTAT-BZQJJPTISA-N	No	2.6	332.223	1
656606	(3R,5R)-Rosuvastatin			C22H28FN3O6S	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C	BPRHUIZQVSMCRT-IAGOWNOFSA-N	No	1.6	481.168	0
513624	2,4,6-Pyrimidinetriol			C4H4N2O3	C1=C(NC(=O)NC1=O)O	GWEJPUMJAQFCBN-UHFFFAOYSA-N	No	-1.3	128.022	0
673473	(+)-Scopolamine			C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-GAUPFVANSA-N	No	0.9	303.147	0
535165	N-pyrimidin-5-ylformamide			C5H5N3O	C1=C(C=NC=N1)NC=O	NKKLCOFTJVNYAQ-UHFFFAOYSA-N	No	-0.6	123.043	0
589628	cinnoline 1-oxide			C8H6N2O	C1=CC=C2C(=C1)C=CN=[N+]2[O-]	YNDAWBZMLMCINM-UHFFFAOYSA-N	No	0.8	146.048	0
667542	(+)-Sibutramine			C17H26ClN	CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C	UNAANXDKBXWMLN-MRXNPFEDSA-N	No	5.4	279.175	0
504527	AC1L9ZC9			C43H50N4O6S	CC(C)(C)NC(=O)C(CCSC)NC(=O)C(CO)N(CC1=CC=CC=C1)C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35	PTPZHJLILQHPNZ-QXUSSCGESA-N	No	6.1	750.345	0
544034	1,1,2,3-Tetramethylcyclopropane			C7H14	CC1C(C1(C)C)C	ZASOSNWAQIGWQT-UHFFFAOYSA-N	No	2.8	98.11	0
547739	Guanidino thiocyanate			C2H4N4S	C(#N)SN=C(N)N	FZPKSSRLAIBRQA-UHFFFAOYSA-N	No	-0.7	116.016	0
515749	AC1LAL4K			C37H44N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=C(C=C4)N	VSXQOPVOEPENMA-CUPIEXAXSA-N	No	4.4	668.332	0
636400	Eicosapentaenoic acid,ethyl ester			C22H34O2	CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC	DTEMJWLYSQBXEL-UHFFFAOYSA-N	No	8.1	330.256	0
656576	cefsulodin			C22H21N4O8S2+	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N	SYLKGLMBLAAGSC-QLVMHMETSA-O	No	-0.5	533.08	1
927704	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-RMRHIDDWSA-N	No	2.3	248.141	0
586372	Flaxseeds extract			C20H26O6	COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O	PUETUDUXMCLALY-UHFFFAOYSA-N	No	2.5	362.173	0
504266	NSC722039			C26H36N2	CC1(C2CCC(C1C2)CNCCNCC(C3=CC=CC=C3)C4=CC=CC=C4)C	KSCNTPLQWNRUME-LSQMVHIFSA-N	No	5.7	376.288	0
688595	RD4LZH1NOL			C17H20N2O2	CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2	BGDKAVGWHJFAGW-INIZCTEOSA-N	No	1.5	284.152	0
854389	1,1-diethylthiourea			C5H12N2S	CCN(CC)C(=S)N	CNLHIRFQKMVKPX-UHFFFAOYSA-N	No	0.5	132.072	0
644205	AC1LD8RC			C26H26N2O3	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6	WIYUZYBFCWCCQJ-PCWWUVHHSA-N	No	3.3	414.194	0
514904	102830-72-8			C14H11Cl2NO	C1CC2=C(N=CC=C2)OC1C3=CC(=C(C=C3)Cl)Cl	ZGZXPGYGYRATEU-UHFFFAOYSA-N	No	4.3	279.022	0
688428	(+)-clenbuterol			C12H18Cl2N2O	CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O	STJMRWALKKWQGH-SNVBAGLBSA-N	No	2.2	276.08	0
512326	CHEMBL408518			C9H11IN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O	XQFRJNBWHJMXHO-XVMARJQXSA-N	No	-1	353.971	0
511013	JNJ-2408068			C22H30N6O	CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCN)CC4=C(C=CC(=N4)C)O	RDQSNNMSDOHAPG-UHFFFAOYSA-N	No	2.4	394.248	0
607588	NA			C40H56O5	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	NZEPSBGUXWWWSI-UHFFFAOYSA-N	No	7.5	616.413	0
585998	(+)-sesamolin		HMDB0034119	C20H18O7	C1C2C(COC2OC3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	ZZMNWJVJUKMZJY-UHFFFAOYSA-N	No	3	370.105	0
544986	Decanamide, n-pentyl-			C15H31NO	CCCCCCCCCC(=O)NCCCCC	JDOXRJPSXQMMAO-UHFFFAOYSA-N	No	5.4	241.241	0
515844	AC1LALCH			C36H46N6O5S2	CC(C)C1=NC(=CS1)CCN(C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	DRIYQISAZHDTGM-HNGUVYQGSA-N	No	5.5	706.297	0
637577	(R)-atropine			C17H23NO3	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	RKUNBYITZUJHSG-QXULXFAOSA-N	No	1.8	289.168	0
515818	AC1LALAB			C36H46N6O5S2	CCC1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	HPODTNFTYMQBFX-UDRKEFQJSA-N	No	5.7	706.297	0
644007	Norcocaine			C16H19NO4	COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3	AYDBLCSLKNTEJL-RFQIPJPRSA-N	No	1.8	289.131	0
644088	NA			C28H42O2	CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O	OTXNTMVVOOBZCV-MUUNZHRXSA-N	No	8.9	410.318	0
969462	(S)-donepezil			C24H29NO3	COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC	ADEBPBSSDYVVLD-FQEVSTJZSA-N	No	4.3	379.215	0
644209	Etorphine			C25H33NO4	CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O	CAHCBJPUTCKATP-FAWZKKEFSA-N	No	3.1	411.241	0
515768	AC1LAL65			C37H46N6O5S	CC1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	MCOUEHVTYZHCJE-DYTOPAQESA-N	No	5.2	686.325	0
688813	CHEMBL522603			C19H18O6	COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C(=C3)OC)OC)OC	SYVMZLPEIIHXFP-UHFFFAOYSA-N	No	3.9	342.11	0
548198	Stevioside		HMDB0034945	C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-UHFFFAOYSA-N	No	-1.2	804.378	0
969492	UNII-62O79NUO5M			C19H29NO5	CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C	OCUJLLGVOUDECM-CYBMUJFWSA-N	No	2.9	351.205	0
515837	AC1LALBW			C35H44N6O5S2	CCN(CC1=CSC(=N1)C(C)C)C(=O)NCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	AHJRWPCGPKROIL-NAYUSWPISA-N	No	5	692.281	0
688098	R-ethopropazine			C19H24N2S	CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31	CDOZDBSBBXSXLB-OAHLLOKOSA-N	No	4.8	312.166	0
515787	AC1LAL7Q			C38H48N6O6S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CSC(=N4)COC	WIHSBNLCTQGFPK-GCWKJIDRSA-N	No	4.4	716.336	0
688561	PROCATEROL		HMDB0015453	C16H22N2O3	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C	FKNXQNWAXFXVNW-BLLLJJGKSA-N	No	1.5	290.163	0
629280	Monoerucin			C25H48O4	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)O	ZXNAIPHYBVMMPY-UHFFFAOYSA-N	No	8.6	412.355	0
516028	AC1NUYOK			C19H17N3O	CCCN1C=C2C(=CN=C2C3=C1C=C(C=C3)C4=CC=NC=C4)O	AEPADOFBTBWBCF-UHFFFAOYSA-N	No	3	303.137	0
969491	dieldrin	C13718		C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-PICURKEMSA-N	No	3.7	379.868	0
688484	(R)-Methocarbamol			C11H15NO5	COC1=CC=CC=C1OCC(COC(=O)N)O	GNXFOGHNGIVQEH-MRVPVSSYSA-N	No	0.6	241.095	0
521922	1,2,3-trinitrobenzene			C6H3N3O6	C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	ONOWMDPHGJEBAZ-UHFFFAOYSA-N	No	1.5	213.002	0
650402	Piperazin-1-yl-acetic acid			C6H12N2O2	C1CN(CCN1)CC(=O)O	WRJZKSHNBALIGH-UHFFFAOYSA-N	No	-3.1	144.09	0
515730	AC1LAL2Z			C41H51N5O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC(=CC=C4)C(C)(C)C	LKIIQJHAVAJRBH-SZHYKVQFSA-N	No	6.7	709.384	0
574211	Ammonium ionophore			C40H64O12	CC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)C)C)C)C	RMIXHJPMNBXMBU-UHFFFAOYSA-N	No	6.6	736.44	0
627256	AC1LCF0Z			C21H32O3	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4C(=O)CO)C	USPYDUPOCUYHQL-UHFFFAOYSA-N	No	3.8	332.235	0
827976	2-(5-methylfuran-2-yl)-1H-1,3-benzodiazole			C12H10N2O	CC1=CC=C(O1)C2=NC3=CC=CC=C3N2	BLIMSOPINYXOID-UHFFFAOYSA-N	No	2.6	198.079	0
644087	(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol			C29H44O2	CC1=C(C(=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O	RZFHLOLGZPDCHJ-GDLZYMKVSA-N	No	9.3	424.334	0
515761	AC1LAL5K			C38H47N7O5	CC1=CN=CC(=N1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	IOBFXFKMVBUCCY-OZFLXDGESA-N	No	4	681.364	0
513914	6283-74-5			C8H8O7	CC(=O)OC1C(C(=O)OC1=O)OC(=O)C	XAKITKDHDMPGPW-PHDIDXHHSA-N	No	-0.4	216.027	0
529408	1-Phytene			C20H40	CC(C)CCCC(C)CCCC(C)CCCC(C)C=C	XQNRAQZFPXUCOT-UHFFFAOYSA-N	No	9.5	280.313	0
515718	AC1LAL1Z			C38H45N5O6	CC1=NC(=CC=C1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	SKJURKSRTZHABJ-BBACVFHCSA-N	No	5.4	667.337	0
566094	Dicyclohexyl methylphosphonate			C13H25O3P	CP(=O)(OC1CCCCC1)OC2CCCCC2	RNXRKONDANQYCR-UHFFFAOYSA-N	No	3.1	260.154	0
969503	(S)-Miconazole			C18H14Cl4N2O	C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl	BYBLEWFAAKGYCD-GOSISDBHSA-N	No	5.3	415.983	0
515763	AC1LAL5Q			C38H46N6O6	CC1=NC=C(N=C1C)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	NLHNRYFSESAJGT-OZFLXDGESA-N	No	4.8	682.348	0
623060	9-Methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol			C16H14O4	COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O	NSRJSISNDPOJOP-UHFFFAOYSA-N	No	2.6	270.089	0
644119	Cholesterol Oleate			C45H78O2	CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	RJECHNNFRHZQKU-XNTGVSEISA-N	No	16.6	650.6	0
515737	AC1LAL3K			C39H48N6O5	CC1=NC=C(C=C1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	BUGVUVBZHZLJSV-ZYADHFCISA-N	No	5	680.369	0
688586	7-Methoxy-4-(trifluoromethyl)coumarin			C11H7F3O3	COC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F	HAZHUELNIGDYQH-UHFFFAOYSA-N	No	2.7	244.035	0
589711	AC1LBVH5			C6H19NSi2	CN([SiH](C)C)[Si](C)(C)C	MEWYNXBDSDXFAT-UHFFFAOYSA-N	No	NA	161.106	0
500080	Arteether			C17H28O5	CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C	NLYNIRQVMRLPIQ-UHFFFAOYSA-N	No	3.4	312.194	0
515846	AC1LALCN			C38H50N6O5S2	CC(C)C1=NC(=CS1)CCN(C(C)C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	ZFEPYFYJQBNENH-PHZKNDLJSA-N	No	6.3	734.328	0
620397	16-Bromohexadecanoic acid			C16H31BrO2	C(CCCCCCCC(=O)O)CCCCCCCBr	PFNCOYVEMJYEED-UHFFFAOYSA-N	No	6.2	334.151	0
574161	15360-01-7			C14H22O2	CC(C)(C)OC1=CC=C(C=C1)OC(C)(C)C	FMDDSXFJMWQYTJ-UHFFFAOYSA-N	No	3.8	222.162	0
719679	405-47-0			C9H12ClN	CC(CC1=CC=C(C=C1)Cl)N	WWPITPSIWMXDPE-SSDOTTSWSA-N	No	2.4	169.066	0
605908	[4-(trifluoromethoxy)phenyl]hydrazine			C7H7F3N2O	C1=CC(=CC=C1NN)OC(F)(F)F	GWFWCTYACJWQKP-UHFFFAOYSA-N	No	2.3	192.051	0
515813	AC1LAL9W			C37H44N4O7	CC1=NC(=CC=C1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=COC=C4)O	SGEKETXTAGVSCJ-CUPIEXAXSA-N	No	5.6	656.321	0
515827	AC1LALB2			C35H44N6O5S2	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	GWFDTEBZWHQPCP-WQMHXLODSA-N	No	5.1	692.281	0
514911	102830-85-3			C15H12Cl3NO	CC1(CCC2=CC(=CN=C2O1)Cl)C3=CC(=C(C=C3)Cl)Cl	CLMOJMGQOOXBMX-UHFFFAOYSA-N	No	5.1	326.998	0
515820	AC1LALAH			C38H48N6O5S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(C)CC4=CSC(=N4)C5CCC5	LBQFSDYVLBUGPU-UYDQTSAYSA-N	No	6	732.313	0
656627	15(S)-Fluprostenol isopropyl ester			C26H35F3O6	CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O)O	MKPLKVHSHYCHOC-XJUGCWAMSA-N	No	4.1	500.239	0
610378	1,2,3,4-Dibenz-1,3-cyclooctadiene			C16H16	C1CCC2=CC=CC=C2C3=CC=CC=C3C1	CZYWAPBZHJZHJD-UHFFFAOYSA-N	No	5.6	208.125	0
503127	AC1L9WOC			C29H36O8	CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC(C)C)C2=CC(=C(C(=C2)C)OC)C(=O)OC	YASYNGACQJELBG-UHFFFAOYSA-N	No	6.1	512.241	0
520632	1,1-Dimethyl-2-(2-methyl-1-propenyl)cyclopropane			C9H16	CC(=CC1CC1(C)C)C	JLEYIXWABQURRS-UHFFFAOYSA-N	No	3.5	124.125	0
676418	AC1LDWK5			C5H9NO2S	CC1NC(CS1)C(=O)O	FHTPNEYXMGZOSH-DMTCNVIQSA-N	No	-1.9	147.035	0
515794	AC1LAL8B			C37H45N5O6S	CCC1=NC=C(S1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	AVDGGKVTNVUCSS-JKAXMSHYSA-N	No	6	687.309	0
521661	octadec-9-ene			C18H36	CCCCCCCCC=CCCCCCCCC	HSNQNPCNYIJJHT-UHFFFAOYSA-N	No	9	252.282	0
667431	UNII-G4PX8C4HKV			C15H21N3O3S	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2	BOVGTQGAOIONJV-BETUJISGSA-N	No	1.5	323.13	0
515744	AC1LAL45			C38H45N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC(=CN=C4)OC	SZUSWZGEXPBJFV-OZFLXDGESA-N	No	5	683.332	0
515821	AC1LALAK			C36H45N5O6S2	CC(C)C1=CSC(=N1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	XZGGZXSUFLLDSF-GKHPIFDXSA-N	No	6.4	707.281	0
538307	1-Isopropoxyhexane			C9H20O	CCCCCCOC(C)C	RFMZJYFXGWPOSR-UHFFFAOYSA-N	No	3.2	144.151	0
515771	AC1LAL6E			C38H48N6O5S	CCC1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	BLPYGWJXPRRRDZ-GCWKJIDRSA-N	No	5.6	700.341	0
688362	CHEBI:61637			C8H15NO2S	CC1(C(NC(S1)(C)C)C(=O)O)C	ILJCRVOHKUEEIW-YFKPBYRVSA-N	No	-1.1	189.082	0
643995	alpha-NeuAc-(2->8)-alpha-NeuAc			C22H36N2O17	CC(=O)NC1C(CC(OC1C(C(CO)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O	LWXBZLHHWJUOSV-VCVJBUKQSA-N	No	-5.9	600.201	0
515752	AC1LAL4T			C37H44N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC(=CN=C4)N	WAEXALVFHNFXRG-CUPIEXAXSA-N	No	4.3	668.332	0
515745	AC1LAL48			C38H45N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC(=CN=C4)OC	MXSCVBWOLYSQIF-OZFLXDGESA-N	No	5	683.332	0
515802	AC1LAL8Z			C37H45N5O6S	CC1=C(SC=N1)CCOC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	LEZZVHULICQYHS-SUGCFTRWSA-N	No	6	687.309	0
589051	bis(2-(2-benzimidazolyl)ethyl) sulfide			C18H18N4S	C1=CC=C2C(=C1)NC(=N2)CCSCCC3=NC4=CC=CC=C4N3	UMAZYQXYRRZXQK-UHFFFAOYSA-N	No	4	322.125	0
972523	AC1LJDM9			C12H14N4S	CC1=C(C(=NN1)C)NC(=S)NC2=CC=CC=C2	UFUNUJNHBLFDTF-UHFFFAOYSA-N	No	2.2	246.094	0
515847	AC1LALCQ			C40H54N6O5S2	CC(C)C1=NC=C(S1)COC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)N(C)CC4=CSC(=N4)C(C)C)O	FOTUTNCSOOSESX-RONNFESSSA-N	No	7.2	762.36	0
521866	4,5-Octanediol			C8H18O2	CCCC(C(CCC)O)O	YOEZZCLQJVMZGY-UHFFFAOYSA-N	No	1.5	146.131	0
624199	Viridin			C20H16O6	CC12C(C(C(=O)C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)OC)O	YEIGUXGHHKAURB-UHFFFAOYSA-N	No	1.7	352.095	0
583946	5-Hydroxy-1H-indole-3-carboxylic acid		HMDB0134931	C9H7NO3	C1=CC2=C(C=C1O)C(=CN2)C(=O)O	RVWZUOPFHTYIEO-UHFFFAOYSA-N	No	1.6	177.043	0
841441	5-(1-adamantylamino)-5-oxopentanoic acid			C15H23NO3	C1C2CC3CC1CC(C2)(C3)NC(=O)CCCC(=O)O	SFJPMAGMDTYGRM-UHFFFAOYSA-N	No	2	265.168	0
503115	AC1L9WNC			C25H26Cl2O6	COC1=C(C=C(C=C1Cl)C(=CCCCC=C)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC	AALGKLZMSGVKEF-UHFFFAOYSA-N	No	7.3	492.111	0
656507	12-Hpete			C20H32O4	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO	ZIOZYRSDNLNNNJ-IBGZPJMESA-N	No	5.2	336.23	0
543397	AC1LBW47			C21H40O4	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO	UPWGQKDVAURUGE-UHFFFAOYSA-N	No	6.3	356.293	0
688096	(+)-promethazine			C17H20N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	PWWVAXIEGOYWEE-CYBMUJFWSA-N	No	4.8	284.135	0
515723	AC1LAL2E			C40H50N6O5	CCC1=NC(=CC=C1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	KPOJRFTWZUZJKA-BQYLNSIHSA-N	No	5.5	694.384	0
515785	AC1LAL7K			C37H45N5O7S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CSC(=N4)COC	CBHCKMQMOYGSEO-JKAXMSHYSA-N	No	4.8	703.304	0
819550	Furan-2,3-dicarboxylic Acid			C6H4O5	C1=COC(=C1C(=O)O)C(=O)O	DNXDYHALMANNEJ-UHFFFAOYSA-N	No	0.4	156.006	0
688581	(R)-Suprofen			C14H12O3S	CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O	MDKGKXOCJGEUJW-SECBINFHSA-N	No	3.3	260.051	0
515754	AC1LAL4Z			C37H44N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=C(C=C4)N	AYLFVIBKBVRJLU-SUGCFTRWSA-N	No	4.7	668.332	0
521215	.beta.-Eudesmol			C15H26O	CC12CCCC(=C)C1CC(CC2)C(C)(C)O	BOPIMTNSYWYZOC-UHFFFAOYSA-N	No	3.7	222.198	0
515804	AC1LAL95			C39H49N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NOC(=C4)C(C)(C)C	MGAQNPINLNQRCC-GCWKJIDRSA-N	No	6.3	699.363	0
515835	CHEMBL158358			C37H46N6O5S2	CC(C)C1=NC(=CS1)CN(C2CC2)C(=O)NCCC(=O)NC(CC3=CC=CC=C3)C(CC(CC4=CC=CC=C4)NC(=O)OCC5=CN=CS5)O	MNDNWXNRVPYSDS-RMFXYIPJSA-N	No	5.1	718.297	0
522693	2-Methyl-2,3-pentanediol			C6H14O2	CCC(C(C)(C)O)O	GSQFUEPQVUSAPE-UHFFFAOYSA-N	No	0.4	118.099	0
515735	AC1LAL3E			C38H45N5O6	CC1=NC=C(C=C1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	UITHEXDZSDIRHI-BBACVFHCSA-N	No	5.4	667.337	0
515721	AC1LAL28			C39H47N5O6	CCC1=NC(=CC=C1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	BXQYUKJKUMJDRQ-ZYADHFCISA-N	No	5.9	681.353	0
515828	AC1LALB5			C36H46N6O5S2	CCN(CC1=CSC(=N1)C(C)C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	XYGGCEIJYVNKMH-DXUTUMGHSA-N	No	5.5	706.297	0
602753	1-(1-Naphthyl)ethyl isocyanate			C13H11NO	CC(C1=CC=CC2=CC=CC=C21)N=C=O	GONOHGQPZFXJOJ-UHFFFAOYSA-N	No	4.5	197.084	0
516026	AC1LALQE			C19H18N4O	CCCN1C=C2C(=NN(C2=O)C)C3=C1C=C(C=C3)C4=CC=NC=C4	JKOIDRRSNJCJNE-UHFFFAOYSA-N	No	2.9	318.148	0
688303	2873-29-2			C12H16O7	CC(=O)OCC1C(C(C=CO1)OC(=O)C)OC(=O)C	LLPWGHLVUPBSLP-UTUOFQBUSA-N	No	0.2	272.09	0
827424	UNII-WI88CA7EIJ			C10H12ClNO2	COC(=O)C(CC1=CC=C(C=C1)Cl)N	FBHPVOLRIXZZMD-VIFPVBQESA-N	No	2.1	213.056	0
515778	AC1LAL6Z			C38H47N5O7	CC(C)C1=NC(=CO1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	IGCFPPRQIIEEKJ-DYTOPAQESA-N	No	5.7	685.348	0
514910	102830-84-2			C14H8BrCl2NO	C1C=C(OC2=NC=C(C=C21)Br)C3=CC(=C(C=C3)Cl)Cl	OMYVDEJYAGHYAZ-UHFFFAOYSA-N	No	5.2	354.917	0
515805	AC1LAL98			C40H52N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NOC(=C4)C(C)(C)C	ZQRHHSGOXOYPLW-OMPCMIHXSA-N	No	5.9	712.395	0
515755	AC1LAL52			C37H44N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=C(C=C4)N	FETJDIXLZFVMEN-SUGCFTRWSA-N	No	4.7	668.332	0
504764	AC1L9ZR3			C37H48N4O6S	CC(C)(C)NC(=O)C(CCSC)NC(=O)C(CCO)N(CC1=CC=CC=C1)C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3	MLXNMFRVMAIEBM-CPCREDONSA-N	No	4.9	676.329	0
515811	AC1LAL9Q			C37H45N5O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=COC=C3)O)NC(=O)N(C)CC4=CC=CC=N4	ILNDFDLDONFHSM-CUPIEXAXSA-N	No	4.8	655.337	0
515830	AC1LALBB			C38H50N6O5S2	CC(C)CN(CC1=CSC(=N1)C(C)C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	LMTAQPJKAHXXDO-YNGBUGJMSA-N	No	6.4	734.328	0
667684	(S)-bupropion			C13H18ClNO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	SNPPWIUOZRMYNY-VIFPVBQESA-N	No	3.2	239.108	0
503117	AC1L9WNI			C29H28Cl2O6	COC1=C(C=C(C=C1Cl)C(=CCCCC2=CC=CC=C2)C3=CC(=C(C(=C3)Cl)OC)C(=O)OC)C(=O)OC	WRELZVCXMISESA-UHFFFAOYSA-N	No	8.1	542.126	0
515728	AC1LAL2T			C41H52N6O5	CC(C)C1=CC=CC(=N1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	WHPYZRDBLMKRHJ-KYAVEVODSA-N	No	5.8	708.4	0
644098	5-OH-rofecoxib			C17H16O5S	CS(=O)(=O)C1=CC=C(C=C1)C2C(C(=O)OC2O)C3=CC=CC=C3	KETRNDQFHQCNAX-UHFFFAOYSA-N	No	2	332.072	0
976135	MLS000063560			C17H17N3O3	CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC=NC=C3)OCC	MMKXHTDCKLZHIM-UHFFFAOYSA-N	No	3.1	311.127	0
514902	102830-70-6			C15H13Cl2NO2S	CS(=O)C1=CN=C2C(=C1)CCC(O2)C3=CC(=C(C=C3)Cl)Cl	MYBDTGDPCIIJEQ-UHFFFAOYSA-N	No	3.5	341.004	0
504529	AC1L9ZCF			C40H52N4O6S	CC(C)CC(C(=O)N(CC1=CC=CC=C1)C(CO)C(=O)NC(CCSC)C(=O)NC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24	MUDVQNRMFVOTDG-IMKBVMFZSA-N	No	5.9	716.361	0
503128	AC1L9WOF			C27H30Br2O8	CC(C)OC(=O)CCCC=C(C1=CC(=C(C(=C1)Br)OC)C(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC	RZBIETXDVPBASJ-UHFFFAOYSA-N	No	6.7	642.029	0
515819	AC1LALAE			C37H46N6O5S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(C)CC4=CSC(=N4)C5CC5	OOIBFJLDFAYMTB-XGKFQTDJSA-N	No	5.5	718.297	0
515799	AC1LAL8Q			C37H45N5O7S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=C(S4)COC	LXKCKJYMTBNXQX-JKAXMSHYSA-N	No	4.8	703.304	0
515806	AC1LAL9B			C40H52N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NOC(=C4)C(C)(C)C	ZBIGLULUSFJOQX-OMPCMIHXSA-N	No	5.9	712.395	0
510417	SCH 48972			C20H24Cl2O4	COC1=CC(=C(C=C1)OCCCCCCOC2=C(C=C(C=C2)OC)Cl)Cl	IVLKPPHHENJXEF-UHFFFAOYSA-N	No	6.2	398.105	0
515742	AC1LAL3Z			C39H48N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NC=C(C=C4)OC	SUCAXGSGNNHZQG-ZYXDSXQBSA-N	No	4.6	696.364	0
521227	Spartioidine			C18H23NO5	CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O	FCEVNJIUIMLVML-UHFFFAOYSA-N	No	0.7	333.158	0
522076	1-methoxyheptane			C8H18O	CCCCCCCOC	GTQXEQRIVGXSAE-UHFFFAOYSA-N	No	3.5	130.136	0
667829	CHEMBL3127420			C14H14N4OS	CC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=NC=C2	CAPKWGXKALABBY-UHFFFAOYSA-N	No	2	286.089	0
667748	4'-Chloro-2,2':6',2''-terpyridine			C15H10ClN3	C1=CC=NC(=C1)C2=CC(=CC(=N2)C3=CC=CC=N3)Cl	AHEMFMCEBIJRMU-UHFFFAOYSA-N	No	3	267.056	0
689051	Lanceolatin C			C18H14O4	COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C3=CC=CC=C3	XTLSKKJNOIMMBK-UHFFFAOYSA-N	No	3.5	294.089	0
637579	Acocantherin		HMDB0031448	C29H44O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	LPMXVESGRSUGHW-NZMIQZKWSA-N	No	-1.7	584.283	0
633458	Telocinobufagin			C24H34O5	CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O	PBSOJKPTQWWJJD-UHFFFAOYSA-N	No	2.5	402.241	0
515797	AC1LAL8K			C35H41N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=CO4	FTHSWMJRJFIQII-MCEBTLFFSA-N	No	4.5	643.301	0
524190	1-Pyrazoline			C3H6N2	C1CN=NC1	DNXIASIHZYFFRO-UHFFFAOYSA-N	No	0.4	70.053	0
502216	Stampidine			C20H23BrN3O8P	CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)Br	VPABMVYNSQRPBD-RNOBUQKWSA-N	No	1.7	543.041	0
504525	AC1L9ZC3			C26H37N3O3S	CC(C)(C)NC(=O)C(CCSC)NC(=O)C(CO)N(CC1=CC=CC=C1)CC2=CC=CC=C2	TUZKZDUWZQZVSG-GOTSBHOMSA-N	No	3.3	471.256	0
515825	AC1LALAW			C39H50N6O5S2	CC(C)C1=NC(=CS1)CN(C2CC2)C(=O)NC(C(C)C)C(=O)NC(CC3=CC=CC=C3)C(CC(CC4=CC=CC=C4)NC(=O)OCC5=CN=CS5)O	QMVLHLXYEJEQJU-HNJBERQJSA-N	No	6.6	746.328	0
514897	102830-62-6			C14H11Cl2NO	C1CC2=CC(=CN=C2OC1C3=CC=C(C=C3)Cl)Cl	RDJMRYYHRVKYPL-UHFFFAOYSA-N	No	4.3	279.022	0
548178	2140-46-7			C27H46O2	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	INBGSXNNRGWLJU-UHFFFAOYSA-N	No	6.8	402.35	0
523153	1-Chloro-2,4-dimethylbenzene			C8H9Cl	CC1=CC(=C(C=C1)Cl)C	UIEVCEQLNUHDIF-UHFFFAOYSA-N	No	3.3	140.039	0
515793	AC1LAL88			C37H45N5O6S	CCC1=NC=C(S1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	KSVSLELYXREHIR-JKAXMSHYSA-N	No	6	687.309	0
736494	5-Phenylthiophene-2-carboxylic acid			C11H8O2S	C1=CC=C(C=C1)C2=CC=C(S2)C(=O)O	QGMFBCDNJUZQBZ-UHFFFAOYSA-N	No	3.1	204.025	0
515729	AC1LAL2W			C41H51N5O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC(=CC=C4)C(C)(C)C	QSDOYEPYRDBBKM-SZHYKVQFSA-N	No	6.7	709.384	0
688186	1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylic acid			C10H19NO3	CC1(CC(CC(N1O)(C)C)C(=O)O)C	GVQKWFQBWZOJHV-UHFFFAOYSA-N	No	-1.3	201.136	0
515812	AC1LAL9T			C37H44N4O7	CC1=NC(=CC=C1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=COC=C4)O	CEFFMOXWPCMZBI-CUPIEXAXSA-N	No	5.6	656.321	0
848780	7-Benzyloxy-4-trifluoromethylcoumarin			C17H11F3O3	C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F	WVKLERKKJXUPIK-UHFFFAOYSA-N	No	4.2	320.066	0
597207	Arachidoside		HMDB0038519	C16H16O6	COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)O	NJHJXXLBWQXMRO-UHFFFAOYSA-N	No	0.7	304.095	0
641444	(1R)-1-(4-methoxyphenyl)propan-1-ol			C10H14O2	CCC(C1=CC=C(C=C1)OC)O	RELLLNVFFUWXHI-SNVBAGLBSA-N	No	1.9	166.099	0
515801	AC1LAL8W			C37H45N5O6S	CC1=C(SC=N1)CCOC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	LHPKZVCMOKUDGT-SUGCFTRWSA-N	No	6	687.309	0
516030	AC1LALQN			C19H17N3O2	CCCN1C(=C2C(=NOC2=O)C3=C1C=C(C=C3)C4=CC=NC=C4)C	WREQZDIYFZWQNJ-UHFFFAOYSA-N	No	3.6	319.132	0
644099	AC1LD8JQ			C23H24O11S	CS(=O)(=O)C1=CC=C(C=C1)C2C(C(=O)OC2OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=C4	CREPVPXECXYFRQ-CKIVNQHPSA-N	No	0.6	508.104	0
514903	102830-71-7			C15H14ClNO3S	CS(=O)(=O)C1=CN=C2C(=C1)CCC(O2)C3=CC=C(C=C3)Cl	PTCGDPJRBUOVKQ-UHFFFAOYSA-N	No	2.9	323.038	0
515756	AC1LAL55			C36H42N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=CN=C4	BSLRJBLSEOQXKG-BBXFGWPUSA-N	No	4	654.317	0
519963	2,3-Hexanediol			C6H14O2	CCCC(C(C)O)O	QCIYAEYRVFUFAP-UHFFFAOYSA-N	No	0.6	118.099	0
527024	N-Methylfentanyl			C15H22N2O	CCC(=O)N(C1CCN(CC1)C)C2=CC=CC=C2	PCMUWYHREXSXFM-UHFFFAOYSA-N	No	2.1	246.173	0
703015	n-hydroxyadamantane-1-carboxamide			C11H17NO2	C1C2CC3CC1CC(C2)(C3)C(=O)NO	AQEGTMVLCRSXRH-UHFFFAOYSA-N	No	1.6	195.126	0
821388	Ethyl 2,4-dihydroxybenzoate			C9H10O4	CCOC(=O)C1=C(C=C(C=C1)O)O	BRDIPNLKURUXCU-UHFFFAOYSA-N	No	2.6	182.058	0
515762	AC1LAL5N			C38H46N6O6	CC1=NC=C(N=C1C)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	USNVWKQEPROELL-OZFLXDGESA-N	No	4.8	682.348	0
854156	2-Mercapto-4-methylpyrimidine			C5H6N2S	CC1=CC=NC(=S)N1	BVPHXTUEZOQIBS-UHFFFAOYSA-N	No	-0.9	126.025	0
515743	AC1LAL42			C39H48N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NC=C(C=C4)OC	VHZHUBNDTBKBPT-ZYXDSXQBSA-N	No	4.6	696.364	0
641642	NA			C19H20O	C1=CC=C(C=C1)CCC(C=CC=CC2=CC=CC=C2)O	OVURIZIJDDTXJS-UHFFFAOYSA-N	No	4.7	264.151	0
827369	N-(1H-benzotriazol-1-ylmethyl)-3-chloroaniline			C13H11ClN4	C1=CC=C2C(=C1)N=NN2CNC3=CC(=CC=C3)Cl	AUMRBVPZQGJYNP-UHFFFAOYSA-N	No	3.6	258.067	0
513604	AC1LAGW3			C8H13FN3O5P	C1=CN(C(=O)N=C1N)CC(CF)OCP(=O)(O)O	ANACFZHCZGUTBM-UHFFFAOYSA-N	No	-2.6	281.058	0
515840	AC1LALC5			C36H45N5O5S2	CC(C)C1=NC(=CS1)CC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	VJAVUFZELDPUTR-UDRKEFQJSA-N	No	6.1	691.286	0
944018	3-[(3-methylanilino)methyl]-1H-quinolin-2-one			C17H16N2O	CC1=CC(=CC=C1)NCC2=CC3=CC=CC=C3NC2=O	AZDJWDUVYFFBFV-UHFFFAOYSA-N	No	3.2	264.126	0
514905	102830-73-9			C18H19Cl2NOS	CCCCSC1=CN=C2C(=C1)CCC(O2)C3=CC(=C(C=C3)Cl)Cl	XJVXACYZTOBQHF-UHFFFAOYSA-N	No	6.1	367.056	0
523770	1,1-dichlorohexane			C6H12Cl2	CCCCCC(Cl)Cl	RQXXCWHCUOJQGR-UHFFFAOYSA-N	No	3.9	154.032	0
515790	AC1LAL7Z			C39H48N6O7S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CSC(=N4)N5CCOCC5	XGDYIYDCCBCEQO-OZFLXDGESA-N	No	5.2	744.331	0
504759	AC1L9ZQU			C20H33N3O3S	CC(C)(C)NC(=O)C(CCSC)NC(=O)C(CCO)NCC1=CC=CC=C1	BXYAPSSBEVXYHP-IRXDYDNUSA-N	No	1.7	395.224	0
515726	AC1LAL2N			C40H49N5O6	CC(C)C1=CC=CC(=N1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	UXPAFJGQIQVTKH-ZWYULGIKSA-N	No	6.2	695.368	0
515783	AC1LAL7E			C39H49N5O5S	CC(C)C1=NC(=CS1)CCC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	AISFAFYUWYMJCO-RRNXAADDSA-N	No	6.3	699.345	0
514907	102830-80-8			C14H9Cl2NO	C1=CC2=CC(=CN=C2OC1C3=CC=C(C=C3)Cl)Cl	OQPYITHHFVRREP-UHFFFAOYSA-N	No	4.5	277.006	0
515838	CHEMBL154831			C36H46N6O5S2	CCCN(CC1=CSC(=N1)C(C)C)C(=O)NCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	WDDXAKUUBDSXBK-MHDHXZMLSA-N	No	5.6	706.297	0
509245	8-isopentenylnaringenin			C20H20O5	CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)O)C	LPEPZZAVFJPLNZ-UHFFFAOYSA-N	No	4.3	340.131	0
520201	a linoleate group			C18H32O	CCCCCC=CCC=CCCCCCCCC=O	HXLZULGRVFOIDK-UHFFFAOYSA-N	No	6.5	264.245	0
558359	5-(hydroxymethyl)pyrrolidin-2-one			C5H9NO2	C1CC(=O)NC1CO	HOBJEFOCIRXQKH-UHFFFAOYSA-N	No	-1	115.063	0
521280	3-Methylbutane-1,2-diol			C5H12O2	CC(C)C(CO)O	HJJZIMFAIMUSBW-UHFFFAOYSA-N	No	0.3	104.084	0
514900	102830-67-1			C14H11BrClNO	C1CC2=CC(=CN=C2OC1C3=CC=C(C=C3)Cl)Br	XSGYDKJCYGLHOL-UHFFFAOYSA-N	No	4.4	322.971	0
518947	2-Methyl-6-methylene-2,7-octadienol			C10H16O	CC(=CCCC(=C)C=C)CO	IEVYLQISZQFFGA-UHFFFAOYSA-N	No	3.1	152.12	0
515733	AC1LAL38			C38H45N5O6	CC1=CC(=CN=C1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	DWZLJMJLENHUNA-BBACVFHCSA-N	No	5.4	667.337	0
515736	AC1LAL3H			C38H45N5O6	CC1=NC=C(C=C1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	RZLMFQZJVNEWPJ-BBACVFHCSA-N	No	5.4	667.337	0
515786	AC1LAL7N			C38H48N6O6S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CSC(=N4)COC	RNFFKOJVOXBXQJ-GCWKJIDRSA-N	No	4.4	716.336	0
657141	4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID			C28H18N4O11	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=CC(=C(C=C2)OC3=CC(=C(C=C3)C(=O)O)C(=O)O)NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]	VFYAZSTYKPFSFL-UHFFFAOYSA-N	No	3.8	586.097	0
636403	carbenoxolone	D07615		C34H50O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	OBZHEBDUNPOCJG-WBXJDKIVSA-N	No	6.4	570.356	0
515788	AC1LAL7T			C37H46N6O6S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CSC(=N4)N(C)C	DTFGAQCQSIZWSV-BBXFGWPUSA-N	No	5.6	702.32	0
719420	AC1LEX2Z			C15H12N2O3	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O	XEEDURHPFVXALT-OAHLLOKOSA-N	No	2.1	268.085	0
503113	AC1L9WN6			C25H24Cl2O6	COC1=C(C=C(C=C1Cl)C(=CCCCC#C)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC	AGKWHRMVKUZWSB-UHFFFAOYSA-N	No	6.7	490.095	0
515832	AC1LALBH			C37H46N6O5S2	CC(C)C1=NC(=CS1)CN(C2CC2)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(CC(CC4=CC=CC=C4)NC(=O)OCC5=CN=CS5)O	SWLBTNDGQVBECT-KONZEVEYSA-N	No	5.6	718.297	0
644170	alpha-ManAc			C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-UOLFYFMNSA-N	No	-1.7	221.09	0
823204	N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-enamide			C19H18N2O	C1=CC=C(C=C1)C=CC(=O)NCCC2=CNC3=CC=CC=C32	YSNGDZDGGGVGHU-UHFFFAOYSA-N	No	3.9	290.142	0
587178	4-Chloro-N-hydroxybenzamide			C7H6ClNO2	C1=CC(=CC=C1C(=O)NO)Cl	DODOQPRLYSBBHR-UHFFFAOYSA-N	No	0.9	171.009	0
944118	1-(2-methoxyphenyl)-3-(pyridine-4-carbonylamino)thiourea			C14H14N4O2S	COC1=CC=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2	FXLPMAOCVQDSLG-UHFFFAOYSA-N	No	1.6	302.084	0
711640	1H-Isoindol-1-one, 2-amino-2,3-dihydro-			C8H8N2O	C1C2=CC=CC=C2C(=O)N1N	BQAVZKPCEICBRV-UHFFFAOYSA-N	No	0.3	148.064	0
978139	1-(4-ethoxyphenyl)-3-(pyridine-4-carbonylamino)thiourea			C15H16N4O2S	CCOC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=NC=C2	AISPHXOMYOXRCX-UHFFFAOYSA-N	No	2	316.099	0
515738	AC1LAL3N			C39H48N6O5	CC1=NC=C(C=C1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	WUCQWPKTOJYHAL-ZYADHFCISA-N	No	5	680.369	0
602830	2-Methyl-2H-pyrido(3,4-b)indole			C12H10N2	CN1C=CC2=C3C=CC=CC3=NC2=C1	UDHBHTHWWOQPBW-UHFFFAOYSA-N	No	2	182.084	0
515769	AC1LAL68			C37H45N5O6S	CCC1=NC(=CS1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	OMRJERYHAGZYSI-JKAXMSHYSA-N	No	6	687.309	0
689048	ZINC31771386			C15H18O7	CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	RYEFFICCPKWYML-LTLAFLRWSA-N	No	-0.8	310.105	0
515782	AC1LAL7B			C39H49N5O5S	CC(C)C1=NC(=CS1)CCC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	SOZQKKHERIIVMU-RRNXAADDSA-N	No	6.3	699.345	0
514899	102830-66-0			C15H14BrNO	CC1=CC=C(C=C1)C2CCC3=CC(=CN=C3O2)Br	JVZXWZXGTDWIQW-UHFFFAOYSA-N	No	4.1	303.026	0
736301	9-Fluorenylmethyl carbamate			C15H13NO2	C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N	ZZOKVYOCRSMTSS-UHFFFAOYSA-N	No	2.7	239.095	0
515719	AC1LAL22			C38H46N6O5	CC1=NC(=CC=C1)CNC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	IIZITIYJMTVZBO-BBACVFHCSA-N	No	4.9	666.353	0
515725	AC1LAL2K			C40H49N5O6	CC(C)C1=CC=CC(=N1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	BQJOCTUJBNKUHA-ZWYULGIKSA-N	No	6.2	695.368	0
504767	AC1L9ZRC			C41H54N4O6S	CC(C)CC(C(=O)N(CC1=CC=CC=C1)C(CCO)C(=O)NC(CCSC)C(=O)NC(C)(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24	YOJOAJOMTSIJCW-KVBYWJEESA-N	No	6.2	730.376	0
577614	N-Benzoyltyramine		HMDB0029366	C15H15NO2	C1=CC=C(C=C1)C(=O)NCCC2=CC=C(C=C2)O	MUCNBPCTSRYLCB-UHFFFAOYSA-N	No	2.8	241.11	0
515839	CHEMBL155636			C37H48N6O5S2	CC(C)CN(CC1=CSC(=N1)C(C)C)C(=O)NCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	PUHGSQFKLZKRNV-LENAEUCASA-N	No	6	720.313	0
736173	UNII-M19V3799SB			C9H10O5	COC1=C(C=CC(=C1)C(C(=O)O)O)O	CGQCWMIAEPEHNQ-MRVPVSSYSA-N	No	-0.2	198.053	0
516025	AC1LALQB			C18H16N4O	CCCN1C=C2C(=NNC2=O)C3=C1C=C(C=C3)C4=CC=NC=C4	PXMVODNRHHLCHJ-UHFFFAOYSA-N	No	2.7	304.132	0
515720	AC1LAL25			C38H46N6O5	CC1=NC(=CC=C1)CNC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	BBZZPVFDYRXRQC-BBACVFHCSA-N	No	4.9	666.353	0
667520	4-(7H-purin-6-ylsulfanyl)but-3-en-2-one			C9H8N4OS	CC(=O)C=CSC1=NC=NC2=C1NC=N2	UTZQOKLQPPYAKV-UHFFFAOYSA-N	No	0.9	220.042	0
688094	6813-38-3			C12H8N2O4	C1=CN=C(C=C1C(=O)O)C2=NC=CC(=C2)C(=O)O	FXPLCAKVOYHAJA-UHFFFAOYSA-N	No	0.5	244.048	0
515770	AC1LAL6B			C37H45N5O6S	CCC1=NC(=CS1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	MULBTXXZMYALLA-JKAXMSHYSA-N	No	6	687.309	0
568919	2,4,6-Triphenyl-1,3-dioxane			C22H20O2	C1C(OC(OC1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4	JISOWUQFKXKMNL-UHFFFAOYSA-N	No	4.7	316.146	0
515822	AC1LALAN			C36H45N5O6S2	CC(C)C1=CSC(=N1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	GYUGDICMYCIVKG-GKHPIFDXSA-N	No	6.4	707.281	0
788021	4-amino-N-(4-chlorophenyl)benzenesulfonamide			C12H11ClN2O2S	C1=CC(=CC=C1N)S(=O)(=O)NC2=CC=C(C=C2)Cl	RBJGYDGKXTYSSL-UHFFFAOYSA-N	No	2.7	282.023	0
514906	102830-74-0			C15H13Cl2NOS	CSC1=CN=C2C(=C1)CCC(O2)C3=CC(=C(C=C3)Cl)Cl	WMHPSBWSQPFYCF-UHFFFAOYSA-N	No	4.8	325.009	0
515775	AC1LAL6Q			C39H50N6O5S	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	UGWKGIFWPAHHGR-OZFLXDGESA-N	No	5.9	714.356	0
515809	AC1LAL9K			C37H45N7O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CN=C3)O)NC(=O)N(C)CC4=CC=CC=N4	INNKYOJPFHTURR-CUPIEXAXSA-N	No	4	667.348	0
516031	AC1LALQQ			C19H19N3O2	CCCN1C(=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)N)C	TVGUQQJJVZOLDY-UHFFFAOYSA-N	No	3.2	321.148	0
688520	(R)-Mepenzolate			C21H26NO3+	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	GKNPSSNBBWDAGH-LJQANCHMSA-N	No	3.2	340.191	1
506589	8-(1,2-diaminoethyl)-1,3-dimethyl-7H-purine-2,6-dione			C9H14N6O2	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C(CN)N	QVCQFVYUAAJSFW-UHFFFAOYSA-N	No	-2	238.118	0
516024	AC1LALQ8			C18H15N3O2	CCCN1C=C2C(=NOC2=O)C3=C1C=C(C=C3)C4=CC=NC=C4	SWRUQGMNGYKLRE-UHFFFAOYSA-N	No	3.3	305.116	0
556313	Cyclohexa-2,4-dienylmethanol			C7H10O	C1C=CC=CC1CO	OPKBTADLGAZTRW-UHFFFAOYSA-N	No	1.3	110.073	0
504524	NH(Bzl)Ser-Met-NH-tBu			C19H31N3O3S	CC(C)(C)NC(=O)C(CCSC)NC(=O)C(CO)NCC1=CC=CC=C1	SVXLZWMWIJQERT-HOTGVXAUSA-N	No	1.4	381.209	0
515764	AC1LAL5T			C39H49N7O5	CC1=NC=C(N=C1C)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	FJFXTHFCGKUXMS-ZYXDSXQBSA-N	No	4.4	695.38	0
587772	4-(2-Hydroxyethoxy)-2-methoxyphenol			C9H12O4	COC1=C(C=CC(=C1)OCCO)O	QXXNILGBMPKWKT-UHFFFAOYSA-N	No	0.1	184.074	0
515759	AC1LAL5E			C37H44N6O6	CC1=CN=CC(=N1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	FBAJGUWCOMEALK-DYTOPAQESA-N	No	4.4	668.332	0
568163	Methyl phytanate			C21H42O2	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC	LAWJUFPULQZGLF-UHFFFAOYSA-N	No	9.1	326.318	0
506591	GNF-Pf-5256			C19H16N4	C1=CC=C(C=C1)C2=NN(N(N2)C3=CC=CC=C3)C4=CC=CC=C4	QOIRFXTZHVPXLR-UHFFFAOYSA-N	No	7.1	300.137	0
515816	AC1LALA5			C37H48N6O6S	CC(C)C1=NC(=CO1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	YNICCQQPDDARRD-XGKFQTDJSA-N	No	5.4	704.336	0
551604	Eseroline, dimethylcarbamate			C16H23N3O2	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)N(C)C)C)C	IUHMWLMDASQDJQ-UHFFFAOYSA-N	No	0.9	289.179	0
515773	AC1LAL6K			C38H47N5O6S	CC(C)C1=NC(=CS1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	HQTSHQXULWKJFB-DYTOPAQESA-N	No	6.3	701.325	0
515766	AC1LAL5Z			C36H44N6O5S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CSC=N4	LRQAWVKTNIFYGH-BBXFGWPUSA-N	No	4.8	672.309	0
503124	AC1L9WO3			C29H36O8	CCCOC(=O)CCCC=C(C1=CC(=C(C(=C1)C)OC)C(=O)OC)C2=CC(=C(C(=C2)C)OC)C(=O)OC	FIFZLIOBOZCOSX-UHFFFAOYSA-N	No	6.2	512.241	0
515823	AC1LALAQ			C38H50N6O5S2	CCN(CC1=CSC(=N1)C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	DKCCCRROWLRHOB-UYDQTSAYSA-N	No	6.4	734.328	0
515795	AC1LAL8E			C38H47N5O6S	CC(C)C1=NC=C(S1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	IUSOOOQOLLDRQC-DYTOPAQESA-N	No	6.3	701.325	0
600223	1-Piperazineacetic acid, 4-phenyl-			C12H16N2O2	C1CN(CCN1CC(=O)O)C2=CC=CC=C2	HEGFSAAWYPTAQH-UHFFFAOYSA-N	No	-0.8	220.121	0
515845	AC1LALCK			C37H48N6O5S2	CCN(CCC1=CSC(=N1)C(C)C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	SIDJBRQSXDKHAG-NDSXXAGWSA-N	No	5.9	720.313	0
518991	3,5-Bis(trifluoromethyl)-1H-pyrazole			C5H2F6N2	C1=C(NN=C1C(F)(F)F)C(F)(F)F	NGDDUAYSWPUSLX-UHFFFAOYSA-N	No	2.1	204.012	0
515748	AC1LAL4H			C37H44N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=C(C=C4)N	SXTIXEIZCBDGJE-CUPIEXAXSA-N	No	4.4	668.332	0
667594	SB-366791			C16H14ClNO2	COC1=CC=CC(=C1)NC(=O)C=CC2=CC=C(C=C2)Cl	RYAMDQKWNKKFHD-JXMROGBWSA-N	No	4.2	287.071	0
515843	AC1LALCE			C40H54N6O5S2	CC(C)C1=NC(=CS1)CCN(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	JZZPFTBCBGSRRK-ZYXDSXQBSA-N	No	7.3	762.36	0
515800	AC1LAL8T			C37H45N5O7S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=C(S4)COC	UZAHEQUJWFTEQZ-JKAXMSHYSA-N	No	4.8	703.304	0
515807	AC1LAL9E			C36H43N5O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC(=NO4)OC	RDAQFYMCSPLPIN-JMMYJUTGSA-N	No	4.9	673.311	0
515796	AC1LAL8H			C38H47N5O6S	CC(C)C1=NC=C(S1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	JICGQKSIQHAUQH-DYTOPAQESA-N	No	6.3	701.325	0
576501	2861-59-8			C9H9NO	C1CN(C2=CC=CC=C21)C=O	DGCIPHNRGLERLO-UHFFFAOYSA-N	No	1.3	147.068	0
592998	(2,2-Difluorocyclopropyl)benzene			C9H8F2	C1C(C1(F)F)C2=CC=CC=C2	DLBYCBMQDZFUIJ-UHFFFAOYSA-N	No	2.8	154.059	0
709778	N-Benzoyl-L-alanine			C10H11NO3	CC(C(=O)O)NC(=O)C1=CC=CC=C1	UAQVHNZEONHPQG-ZETCQYMHSA-N	No	1.2	193.074	0
690730	86-93-1	C15415		C7H6N4S	C1=CC=C(C=C1)N2C(=S)N=NN2	GGZHVNZHFYCSEV-UHFFFAOYSA-N	No	2.8	178.031	0
515777	AC1LAL6W			C40H52N6O5S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CSC(=N4)C(C)(C)C	MSEQFSYBAVFJSN-OZFLXDGESA-N	No	6.5	728.372	0
515727	AC1LAL2Q			C41H52N6O5	CC(C)C1=CC=CC(=N1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	CQDHJJQNCUQRRR-KYAVEVODSA-N	No	5.8	708.4	0
514901	102830-68-2			C15H15NO3S	CS(=O)(=O)C1=CN=C2C(=C1)CCC(O2)C3=CC=CC=C3	AWCZUACANNUUIL-UHFFFAOYSA-N	No	2.3	289.077	0
515746	AC1LAL4B			C39H48N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CC(=CN=C4)OC	OPSPDSIXNZRPRW-ZYXDSXQBSA-N	No	4.6	696.364	0
688424	2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide			C14H11ClN2O4S	C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O	JIVPVXMEBJLZRO-AWEZNQCLSA-N	No	0.9	338.013	0
503118	AC1L9WNL			C29H28Br2O6	COC1=C(C=C(C=C1Br)C(=CCCCC2=CC=CC=C2)C3=CC(=C(C(=C3)Br)OC)C(=O)OC)C(=O)OC	FHJLGEUFCKSWOP-UHFFFAOYSA-N	No	8.2	632.023	0
504765	AC1L9ZR6			C43H50N4O6S	CC(C)(C)NC(=O)C(CCSC)NC(=O)C(CCO)N(CC1=CC=CC=C1)C(=O)C(CC2=CC=CC=C2)NC(=O)OC3C4=CC=CC=C4C5=CC=CC=C35	QNIZXQGOOWMXDJ-FSEITFBQSA-N	No	6.3	750.345	0
534406	3-Trifluoroacetoxypentadecane			C17H31F3O2	CCCCCCCCCCCCC(CC)OC(=O)C(F)(F)F	JMMFJOSHQBBMTP-UHFFFAOYSA-N	No	8.3	324.228	0
515757	AC1LAL58			C36H42N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=CN=C4	QYMRDXRVBUCQAP-BBXFGWPUSA-N	No	4	654.317	0
504526	AC1L9ZC6			C36H46N4O6S	CC(C)(C)NC(=O)C(CCSC)NC(=O)C(CO)N(CC1=CC=CC=C1)C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3	MGPYLPLQCNOVBV-CHQNGUEUSA-N	No	4.5	662.314	0
854057	2-Anilinophenylacetic acid			C14H13NO2	C1=CC=C(C=C1)NC2=CC=CC=C2CC(=O)O	NJFCAWNKWPIBAG-UHFFFAOYSA-N	No	3.5	227.095	0
515750	AC1LAL4N			C38H47N7O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NC=C(C=C4)N	HLBROPWTASFRJN-BBACVFHCSA-N	No	4	681.364	0
521348	3-mercapto-1-hexanol		HMDB0040152	C6H14OS	CCCC(CCO)S	TYZFMFVWHZKYSE-UHFFFAOYSA-N	No	1.5	134.077	0
978317	d-trans-Diltiazem			C22H26N2O4S	CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC	HSUGRBWQSSZJOP-NHCUHLMSSA-N	No	3.1	414.161	0
515814	AC1LAL9Z			C35H41N5O6S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)OCC4=CC=CC=N4	BPVLYDOEVBWRQQ-MCEBTLFFSA-N	No	5.2	659.278	0
516029	AC1LALQK			C19H16N4O	CCCN1C=C2C(=NC=NC2=O)C3=C1C=C(C=C3)C4=CC=NC=C4	DWJRPZIVAJUVCV-UHFFFAOYSA-N	No	2.8	316.132	0
515243	AC1LAK7O			C17H16FN3O3S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=O)C3=CC(=CC=C3)F)N=C1N	IVOPHRNPKBNNSV-UHFFFAOYSA-N	No	2.9	361.09	0
510414	2-[(2-Chloro-4-methoxyphenoxy)methyl]-5-[(4-methoxyphenoxy)methyl]pyridine			C21H20ClNO4	COC1=CC=C(C=C1)OCC2=CN=C(C=C2)COC3=C(C=C(C=C3)OC)Cl	AZZSHPJKPMQWBR-UHFFFAOYSA-N	No	4.4	385.108	0
515834	CHEMBL347802			C35H44N6O5S2	CC(C)C1=NC(=CS1)CN(C)C(=O)NCCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	FIGQLJMXYIMIGW-NAYUSWPISA-N	No	4.6	692.281	0
515732	AC1LAL35			C42H54N6O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NC(=CC=C4)C(C)(C)C	QMVZSSPKEYVRBW-KOILXBFDSA-N	No	6.4	722.416	0
515784	AC1LAL7H			C37H45N5O7S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CSC(=N4)COC	WVYVSMXJBKALFJ-JKAXMSHYSA-N	No	4.8	703.304	0
515841	AC1LALC8			C38H50N6O5S2	CC(C)C1=NC(=CS1)CCN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	MNZJOBNEYOGOCV-DYTOPAQESA-N	No	6.5	734.328	0
505461	(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL			C21H16BrN5O2	CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)CO)NC3=CC=C(C=C3)C#N)C)C#N	LSIZSSASMKSUIU-UHFFFAOYSA-N	No	3.9	449.049	0
507871	AC1LA62B			C22H18FN7O3	C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NNN=N5	OCZHCKMBUCJQDE-UHFFFAOYSA-N	No	1.6	447.146	0
515739	AC1LAL3Q			C38H46N6O5	CC1=NC=C(C=C1)CNC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	ZZZRLJNAYRXPIA-BBACVFHCSA-N	No	4.8	666.353	0
597513	2-(benzhydryloxy)acetic acid			C15H14O3	C1=CC=C(C=C1)C(C2=CC=CC=C2)OCC(=O)O	KWGQOJWITMQEOT-UHFFFAOYSA-N	No	2.9	242.094	0
515789	AC1LAL7W			C39H48N6O7S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CSC(=N4)N5CCOCC5	CUIIPLKJCMMEAC-OZFLXDGESA-N	No	5.2	744.331	0
514908	102830-81-9			C14H10BrNO	C1=CC=C(C=C1)C2C=CC3=CC(=CN=C3O2)Br	HAWPOVRQHFBASB-UHFFFAOYSA-N	No	3.9	286.995	0
510416	SCH 49861			C17H14Cl2O4	COC1=CC(=C(C=C1)OCC#COC2=C(C=C(C=C2)OC)Cl)Cl	LPVSSCGADFXZHX-UHFFFAOYSA-N	No	5.1	352.027	0
667830	2-isonicotinoyl-N-phenylhydrazinecarbothioamide			C13H12N4OS	C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=NC=C2	GDEQICJHJBGISZ-UHFFFAOYSA-N	No	1.6	272.073	0
515791	AC1LAL82			C35H41N5O6S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=CS4	STAPWWDAQQBQRD-GKCWTWCASA-N	No	5.1	659.278	0
515734	AC1LAL3B			C38H45N5O6	CC1=CC(=CN=C1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	YAEDHIXXFSBZPK-BBACVFHCSA-N	No	5.4	667.337	0
523334	erythronic acid lactone			C11H24O4Si2	C[Si](C)(C)OCC1C(CC(=O)O1)O[Si](C)(C)C	IKMKBKLESWIEFA-UHFFFAOYSA-N	No	NA	276.121	0
515760	AC1LAL5H			C38H47N7O5	CC1=CN=CC(=N1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	CVKYRMYVCQQBND-OZFLXDGESA-N	No	4	681.364	0
519769	9,12-Octadecadiene, (E,E)-			C18H34	CCCCCCCCC=CCC=CCCCCC	LWPSUELGZBFZHK-UHFFFAOYSA-N	No	8.3	250.266	0
515810	AC1LAL9N			C36H42N4O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=COC=C3)O)NC(=O)OCC4=CC=CC=N4	DGENTSDSRIBXIE-YRCZKMHPSA-N	No	5.2	642.305	0
594090	4-Benzyl-1H-imidazole			C10H10N2	C1=CC=C(C=C1)CC2=CN=CN2	HREUGOAZLRNTEM-UHFFFAOYSA-N	No	2	158.084	0
594733	2-{[(4-methylphenyl)amino]methyl}-1H-isoindole-1,3(2H)-dione			C16H14N2O2	CC1=CC=C(C=C1)NCN2C(=O)C3=CC=CC=C3C2=O	PJRYJXNGQASRBP-UHFFFAOYSA-N	No	3.6	266.106	0
515779	AC1LAL72			C38H47N5O7	CC(C)C1=NC(=CO1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	NZZVRDGSSYBECO-DYTOPAQESA-N	No	5.7	685.348	0
504528	AC1L9ZCC			C33H48N4O6S	CC(C)CC(C(=O)N(CC1=CC=CC=C1)C(CO)C(=O)NC(CCSC)C(=O)NC(C)(C)C)NC(=O)OCC2=CC=CC=C2	GIIOUPQWQDGWMP-KCHLEUMXSA-N	No	4.3	628.329	0
515798	AC1LAL8N			C35H41N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CN=CO4	BKNLXIUKCSFQBX-MCEBTLFFSA-N	No	4.5	643.301	0
515829	AC1LALB8			C37H48N6O5S2	CCCN(CC1=CSC(=N1)C(C)C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	JKMFVOIHHZUECY-VTDIXOLESA-N	No	6	720.313	0
515741	AC1LAL3W			C38H45N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=C(C=C4)OC	WREBNBJWQDJRGR-OZFLXDGESA-N	No	5	683.332	0
504763	AC1L9ZR0			C27H39N3O3S	CC(C)(C)NC(=O)C(CCSC)NC(=O)C(CCO)N(CC1=CC=CC=C1)CC2=CC=CC=C2	HGJFZWDDULRSEP-ZEQRLZLVSA-N	No	3.7	485.271	0
503125	AC1L9WO6			C27H30Br2O8	CCCOC(=O)CCCC=C(C1=CC(=C(C(=C1)Br)OC)C(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC	PARRWQGFDQJPIJ-UHFFFAOYSA-N	No	6.8	642.029	0
534482	NA			C19H32	CCCCCCCCCC=CCC=CC=CCC=C	RUMHNRJFLJGRNU-UHFFFAOYSA-N	No	8.2	260.25	0
515803	AC1LAL92			C39H49N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NOC(=C4)C(C)(C)C	AZVQNKXEAKDMDJ-GCWKJIDRSA-N	No	6.3	699.363	0
516027	AC1LALQH			C24H20N4O	CCCN1C=C2C(=NN(C2=O)C3=CC=CC=C3)C4=C1C=C(C=C4)C5=CC=NC=C5	GGYKDABDCFVFSY-UHFFFAOYSA-N	No	4.4	380.164	0
515753	AC1LAL4W			C37H44N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC(=CN=C4)N	POFPNLTWAOMCBQ-CUPIEXAXSA-N	No	4.3	668.332	0
515836	CHEMBL357706			C37H46N6O5S2	CC(C)C1=NC(=CS1)CN(C2CC2)C(=O)NCCC(=O)NC(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OCC5=CN=CS5)O	YTCGURPWIKMIFU-RMFXYIPJSA-N	No	5.1	718.297	0
738546	26036-36-2			C13H18N4OS	C1CCC(CC1)NC(=S)NNC(=O)C2=CC=NC=C2	BZJBTKCHRRSRRW-UHFFFAOYSA-N	No	1.9	278.12	0
536818	Diisopropyl carbonate			C7H14O3	CC(C)OC(=O)OC(C)C	JMPVESVJOFYWTB-UHFFFAOYSA-N	No	2.1	146.094	0
507822	1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methyltetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione			C23H20FN7O3	CN1N=C(N=N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5	OUMRXKKBFYBYIL-UHFFFAOYSA-N	No	2.3	461.161	0
515713	H-HIS-TYR-OH			C15H18N4O4	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CC2=CN=CN2)N)O	HTOOKGDPMXSJSY-STQMWFEESA-N	No	-3.5	318.133	0
515740	AC1LAL3T			C38H45N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=C(C=C4)OC	RDSDFTSNCWAZHQ-OZFLXDGESA-N	No	5	683.332	0
514909	102830-82-0			C14H8BrCl2NO	C1=CC2=CC(=CN=C2OC1C3=CC(=C(C=C3)Cl)Cl)Br	KUQJOQDSCMXOEJ-UHFFFAOYSA-N	No	5.2	354.917	0
604512	Marmesin		HMDB0030786	C14H14O4	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O	FWYSBEAFFPBAQU-UHFFFAOYSA-N	No	1.9	246.089	0
623335	4H-1-Benzopyran-4-one, 2-(1-naphthalenyl)-			C19H12O2	C1=CC=C2C(=C1)C=CC=C2C3=CC(=O)C4=CC=CC=C4O3	ZMSUUIVEJVVJQY-UHFFFAOYSA-N	No	4.8	272.084	0
515792	AC1LAL85			C35H41N5O6S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=CS4	PZVCINRSNYAYBM-GKCWTWCASA-N	No	5.1	659.278	0
515842	AC1LALCB			C39H52N6O5S2	CCN(CCC1=CSC(=N1)C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	JBUYMBPUBJBYQE-OZFLXDGESA-N	No	6.9	748.344	0
515747	AC1LAL4E			C39H48N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CC(=CN=C4)OC	WIKLWKGOGKMXRE-ZYXDSXQBSA-N	No	4.6	696.364	0
604961	3,3,3-Trifluoro-2-methoxy-2-phenylpropanoyl chloride			C10H8ClF3O2	COC(C1=CC=CC=C1)(C(=O)Cl)C(F)(F)F	PAORVUMOXXAMPL-UHFFFAOYSA-N	No	3.3	252.016	0
515772	AC1LAL6H			C38H48N6O5S	CCC1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	DNKFAGHYBJWPPA-GCWKJIDRSA-N	No	5.6	700.341	0
582651	16108-03-5			C12H12N2O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC=O	RNEMLJPSSOJRHX-UHFFFAOYSA-N	No	1.5	232.085	0
616063	Byakangellicin		HMDB0030651	C17H18O7	CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O	PKRPFNXROFUNDE-UHFFFAOYSA-N	No	1.6	334.105	0
515774	AC1LAL6N			C38H47N5O6S	CC(C)C1=NC(=CS1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	XHZCCZARVPVOOU-DYTOPAQESA-N	No	6.3	701.325	0
596019	4-amidinobenzamide			C8H9N3O	C1=CC(=CC=C1C(=N)N)C(=O)N	HKMIWYWBIYCXFQ-UHFFFAOYSA-N	No	0	163.075	0
515824	AC1LALAT			C38H50N6O5S2	CCN(CC1=CSC(=N1)C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	SOHAIWDCPDZJRF-UYDQTSAYSA-N	No	6.4	734.328	0
515781	AC1LAL78			C39H50N6O6	CC(C)C1=NC(=CO1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	HWVREYKNQAPQCM-OZFLXDGESA-N	No	5.3	698.379	0
514898	102830-63-7			C14H12BrNO	C1CC2=CC(=CN=C2OC1C3=CC=CC=C3)Br	QCSIYCMIYWCGDO-UHFFFAOYSA-N	No	3.8	289.01	0
515767	AC1LAL62			C37H46N6O5S	CC1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	CZVYZZQPYZTQDB-DYTOPAQESA-N	No	5.2	686.325	0
515831	AC1LALBE			C38H50N6O5S2	CCCCN(CC1=CSC(=N1)C(C)C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	WQZBEEDUIGIENS-YNGBUGJMSA-N	No	6.3	734.328	0
503116	AC1L9WNF			C25H26Br2O6	COC1=C(C=C(C=C1Br)C(=CCCCC=C)C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC	AOWVWMIRQMKTRP-UHFFFAOYSA-N	No	7.4	582.008	0
515724	AC1LAL2H			C40H50N6O5	CCC1=NC(=CC=C1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	KHZLFRXLMSXUPC-BQYLNSIHSA-N	No	5.5	694.384	0
504766	AC1L9ZR9			C34H50N4O6S	CC(C)CC(C(=O)N(CC1=CC=CC=C1)C(CCO)C(=O)NC(CCSC)C(=O)NC(C)(C)C)NC(=O)OCC2=CC=CC=C2	GREHLHZGAAZPMH-AWCRTANDSA-N	No	4.6	642.345	0
515776	AC1LAL6T			C40H52N6O5S	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CSC(=N4)C(C)(C)C	QSZUUVKQAQGWBH-OZFLXDGESA-N	No	6.5	728.372	0
515826	AC1LALAZ			C34H41N5O6S2	CC(C)C1=NC(=CS1)COC(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	NIVJXNLJQGAOGY-LCKUPXPRSA-N	No	5.5	679.25	0
568317	ISOVALERYLUREA			C6H12N2O2	CC(C)CC(=O)NC(=O)N	KBJPBSNKRUDROY-UHFFFAOYSA-N	No	0.5	144.09	0
585323	2-Hydrazino-nicotinic acid			C6H7N3O2	C1=CC(=C(N=C1)NN)C(=O)O	IZCVLYJVVCABBV-UHFFFAOYSA-N	No	-1.8	153.054	0
579501	Ethyl 2-[(2-fluorobenzoyl)amino]benzoate			C16H14FNO3	CCOC(=O)C1=CC=CC=C1NC(=O)C2=CC=CC=C2F	XHFJQORLFWAWEH-UHFFFAOYSA-N	No	3.6	287.096	0
510413	Benzene, 1,4-bis[(2-chloro-4-methoxyphenoxy)methyl]-			C22H20Cl2O4	COC1=CC(=C(C=C1)OCC2=CC=C(C=C2)COC3=C(C=C(C=C3)OC)Cl)Cl	SLFZXMGBSNPIQC-UHFFFAOYSA-N	No	6.1	418.074	0
515833	CHEMBL346120			C35H44N6O5S2	CC(C)C1=NC(=CS1)CN(C)C(=O)NCCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	VGGVCHNYGPQJAN-NAYUSWPISA-N	No	4.6	692.281	0
515731	AC1LAL32			C42H54N6O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NC(=CC=C4)C(C)(C)C	RMYMWUWFBSOCLR-KOILXBFDSA-N	No	6.4	722.416	0
751472	4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenol			C18H21NO3	COC1=C(C=C2CN(CCC2=C1)CC3=CC=C(C=C3)O)OC	VZXLAXXEQBQLBP-UHFFFAOYSA-N	No	2.9	299.152	0
503114	AC1L9WN9			C25H24Br2O6	COC1=C(C=C(C=C1Br)C(=CCCCC#C)C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC	AKLPNZLRHKLSJS-UHFFFAOYSA-N	No	6.9	579.992	0
602152	Isomucronulatol		HMDB0033189	C17H18O5	COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC	NQRBAPDEZYMKFL-UHFFFAOYSA-N	No	2.9	302.115	0
515751	AC1LAL4Q			C38H47N7O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=NC=C(C=C4)N	ANSHZDMYHXJHSM-BBACVFHCSA-N	No	4	681.364	0
688387	(R)-bupropion			C13H18ClNO	CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C	SNPPWIUOZRMYNY-SECBINFHSA-N	No	3.2	239.108	0
659135	SMR000040034			C23H31N3O4	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC(=C(C(=C3)OC)OC)OC	HDTWBHIJSVWEBQ-UHFFFAOYSA-N	No	3.5	413.231	0
515815	4-Dehydroxy-5-hydroxy Ritonavir			C37H48N6O5S2	CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	VRNXMJYSOAQBMK-XGKFQTDJSA-N	No	6	720.313	0
515765	AC1LAL5W			C39H49N7O5	CC1=NC=C(N=C1C)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	ZTORBWPXVJSUDV-ZYXDSXQBSA-N	No	4.4	695.38	0
515808	AC1LAL9H			C36H43N5O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)CC(C(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC(=NO4)OC	IKFPJNVIPSEWQZ-JMMYJUTGSA-N	No	4.9	673.311	0
515758	AC1LAL5B			C37H44N6O6	CC1=CN=CC(=N1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	LZMXDPVSVPTYCL-DYTOPAQESA-N	No	4.4	668.332	0
515722	AC1LAL2B			C39H47N5O6	CCC1=NC(=CC=C1)COC(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O	NDWOJNOERYKBDR-ZYADHFCISA-N	No	5.9	681.353	0
502168	AC1L9VZ3			C46H68N6O8	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)CCCCC(=O)NC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)N=[N+]=[N-]	VDQQRKOMGRFPCF-OEHQDDGUSA-N	No	8.5	832.51	0
503123	AC1L9WO0			C27H30Cl2O8	CCCOC(=O)CCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC	MJPZRXFCDUEOHY-UHFFFAOYSA-N	No	6.7	552.132	0
594397	4-(p-Tolyl)-1H-1,2,3-triazole			C9H9N3	CC1=CC=C(C=C1)C2=NNN=C2	ZPCIKQLLQORQCV-UHFFFAOYSA-N	No	1.6	159.08	0
515817	AC1LALA8			C35H44N6O5S2	CC1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	LQIAFVKKPRMGLH-QJANCWQKSA-N	No	5.3	692.281	0
521862	Betaine hydrochloride			C5H12ClNO2	C[N+](C)(C)CC(=O)O.[Cl-]	HOPSCVCBEOCPJZ-UHFFFAOYSA-N	Yes	NA	153.056	0
657210	Mydfrin			C9H14ClNO2	[H+].CNCC(C1=CC(=CC=C1)O)O.[Cl-]	OCYSGIYOVXAGKQ-FVGYRXGTSA-N	Yes	NA	203.071	0
656642	Iothalamate meglumine	D01999		C18H26I3N3O9	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O	VLHUSFYMPUDOEL-WZTVWXICSA-N	Yes	NA	808.88	0
656846	atorvastatin calcium trihydrate	D02258		C66H74CaF2N4O13	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.O.O.O.[Ca+2]	SHZPNDRIDUBNMH-NIJVSVLQSA-L	Yes	NA	1208.485	0
612090	Ergostanol			C28H50O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	ARYTXMNEANMLMU-UHFFFAOYSA-N	No	9.6	402.386	0
656838	UNII-W1KXE205VU	D02213		C14H26Cl3N3O3	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.O.Cl.Cl	IRQVJPHZDYMXNW-UHFFFAOYSA-N	Yes	NA	389.104	0
636362	idarubicin hydrochloride	D01747		C26H28ClNO9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O.Cl	JVHPTYWUBOQMBP-RVFAQHLVSA-N	Yes	NA	533.145	0
656586	ifenprodil tartrate	D01445		C46H60N2O10	CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3.CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O	DMPRDSPPYMZQBT-CEAXSRTFSA-N	Yes	NA	800.425	0
504306	FERROCENE			C10H10Fe	[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]	KTWOOEGAPBSYNW-UHFFFAOYSA-N	Yes	NA	186.013	0
656678	Atropine sulfate monohydrate	D02069		C34H50N2O11S	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.OS(=O)(=O)O	JPKKQJKQTPNWTR-BRYCGAMXSA-N	Yes	NA	694.314	0
638701	(2S,4S)-ketoconazole			C26H28Cl2N4O4	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	XMAYWYJOQHXEEK-JYFHCDHNSA-N	No	4.3	530.149	0
641599	lysine		HMDB0062809	C6H15N2O2+	C(CC[NH3+])CC(C(=O)O)N	KDXKERNSBIXSRK-YFKPBYRVSA-O	No	-3	147.113	1
656387	sialic acid			C11H19NO9	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O	SQVRNKJHWKZAKO-USOVHJGOSA-N	No	-3.5	309.106	0
688030	UNII-Z02B4Y02FV			C9H12O4	COC1=C(C=CC(=C1)C(CO)O)O	FBWPWWWZWKPJFL-QMMMGPOBSA-N	No	-0.7	184.074	0
521629	Imidazole, 2-methyl-, hydrochloride			C4H7ClN2	CC1=NC=CN1.Cl	YZPNFYQRPJKWFJ-UHFFFAOYSA-N	Yes	NA	118.03	0
644347	protoheme IX			C34H30FeN4O4-2	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)[O-])CCC(=O)[O-])C)C(=C3C)C=C)C=C.[Fe+2]	KABFMIBPWCXCRK-UHFFFAOYSA-J	Yes	NA	614.162	-2
656811	Penicillin G benzathine tetrahydrate	D02157		C48H64N6O12S2	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2.O.O.O.O	WIDKTXGNSOORHA-CJHXQPGBSA-N	Yes	NA	980.402	0
517546	Sodium diethyldithiocarbamate trihydrate			C5H16NNaO3S2	CCN(CC)C(=S)[S-].O.O.O.[Na+]	WWGXHTXOZKVJDN-UHFFFAOYSA-M	Yes	NA	225.047	0
517294	Penicillin			C16H17N2NaO4S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.[Na+]	FCPVYOBCFFNJFS-UHFFFAOYSA-M	Yes	NA	356.081	0
657361	Propaphenin			C17H20Cl2N2S	[H+].CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Cl-]	FBSMERQALIEGJT-UHFFFAOYSA-N	Yes	NA	354.072	0
535161	Modrastane			C20H27NO3	CC12CCC3C(C1CCC2O)CCC45C3(CC(=C(C4O5)O)C#N)C	KVJXBPDAXMEYOA-UHFFFAOYSA-N	No	2.9	329.199	0
657310	Ticlid			C14H15Cl2NS	[H+].C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl.[Cl-]	MTKNGOHFNXIVOS-UHFFFAOYSA-N	Yes	NA	299.03	0
500033	Phorbol-12,13-dibutyrate			C28H40O8	CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C	BQJRUJTZSGYBEZ-UHFFFAOYSA-N	No	2	504.272	0
520882	Streptomycin sulfate			C42H84N14O36S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)[NH+]=C(N)N)O)[NH+]=C(N)N)OC3C(C(C(C(O3)CO)O)O)[NH2+]C)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)[NH+]=C(N)N)O)[NH+]=C(N)N)OC3C(C(C(C(O3)CO)O)O)[NH2+]C)(C=O)O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]	QTENRWWVYAAPBI-UHFFFAOYSA-N	Yes	NA	1456.433	0
656867	SUCCINYLCHOLINE CHLORIDE DIHYDRATE	D02275		C14H34Cl2N2O6	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.O.O.[Cl-].[Cl-]	FFSBEIRFVXGRPR-UHFFFAOYSA-L	Yes	NA	396.179	0
656697	Pentazocine lactate	D02111		C22H33NO4	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.CC(C(=O)O)O	QNLDTXPVZPRSAM-DTOXXUQYSA-N	Yes	NA	375.241	0
517296	evans blue			C34H24N6Na4O14S4	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]	ATNOAWAQFYGAOY-UHFFFAOYSA-J	Yes	NA	959.982	0
636375	Isepamicin sulphate	D01826		C22H45N5O16S	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O.OS(=O)(=O)O	DDXRHRXGIWOVDQ-MGAUJLSLSA-N	Yes	NA	667.258	0
633097	Kenalog			C24H31FO6	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C	YNDXUCZADRHECN-UHFFFAOYSA-N	No	2.5	434.21	0
640430	AMPICILLIN SODIUM			C16H18N3O4S-	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C	AVKUERGKIZMTKX-NJBDSQKTSA-M	No	-0.5	348.102	-1
574516	vitamin B1			C12H18ClN4OS+	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl	MYVIATVLJGTBFV-UHFFFAOYSA-N	Yes	NA	301.089	1
517320	Sucromat Pulver	D02192		C7H8NNaO5S	C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.O.O.[Na+]	AYGJDUHQRFKLBG-UHFFFAOYSA-M	Yes	NA	241.002	0
636377	Doripenem hydrate	D01836		C15H26N4O7S2	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)CNS(=O)(=O)N)C(=O)O)C(C)O.O	NTUBEBXBDGKBTJ-WGLOMNHJSA-N	Yes	NA	438.124	0
969510	51333-22-3			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-GSPFJETDSA-N	No	2.5	430.236	0
541197	Norethindrone acetate			C22H28O3	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C	IMONTRJLAWHYGT-UHFFFAOYSA-N	No	3.5	340.204	0
517557	Dihydroergotamine mesylate			C34H41N5O8S	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O	ADYPXRFPBQGGAH-UHFFFAOYSA-N	Yes	NA	679.268	0
521267	43205-82-9		HMDB0034974	C10H16O	CC1=CCC(CC1=O)C(C)C	WPGPCDVQHXOMQP-UHFFFAOYSA-N	No	2.5	152.12	0
540327	Dihydroartemisinin			C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-UHFFFAOYSA-N	No	2.5	284.162	0
592261	Ipratropium bromide monohydrate			C20H31BrNO3+	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.Br	LHLMOSXCXGLMMN-UHFFFAOYSA-N	Yes	NA	412.149	1
656829	Grepafloxacin hydrochloride	D02178		C19H23ClFN3O3	CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C)F.Cl	IEPMBYOIQGCVHO-UHFFFAOYSA-N	Yes	NA	395.141	0
657275	Procanbid			C13H22ClN3O	[H+].CCN(CC)CCNC(=O)C1=CC=C(C=C1)N.[Cl-]	ABTXGJFUQRCPNH-UHFFFAOYSA-N	Yes	NA	271.145	0
688570	26652-09-5			C17H21NO3	CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	IOVGROKTTNBUGK-SJKOYZFVSA-N	No	2.3	287.152	0
517422	Symmetrel			C10H18ClN	C1C2CC3CC1CC(C2)(C3)[NH3+].[Cl-]	WOLHOYHSEKDWQH-UHFFFAOYSA-N	Yes	NA	187.113	0
676113	R-(+)-Carbidopa			C10H14N2O4	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN	TZFNLOMSOLWIDK-SNVBAGLBSA-N	No	-2.2	226.095	0
500199	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-UHFFFAOYSA-N	No	3.1	298.178	0
516785	magnesium oxalate dihydrate			C2H4MgO6	C(=O)(C(=O)[O-])[O-].O.O.[Mg+2]	PJYWQDOJMBTCCO-UHFFFAOYSA-L	Yes	NA	147.986	0
656862	Quinidine sulfate dihydrate			C40H54N4O10S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.OS(=O)(=O)O	ZHNFLHYOFXQIOW-AHSOWCEXSA-N	Yes	NA	782.356	0
517204	Acridine orange			C17H20ClN3	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C.Cl	VSTHNGLPHBTRMB-UHFFFAOYSA-N	Yes	NA	301.135	0
517348	5108-96-3			C5H12N2S2	C1CCN(C1)C(=S)[S-].[NH4+]	MDDIUTVUBYEEEM-UHFFFAOYSA-N	Yes	NA	164.044	0
517573	Pfizerpen			C16H17KN2O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.[K+]	IYNDLOXRXUOGIU-UHFFFAOYSA-M	Yes	NA	372.055	0
656685	Ziprasidone mesylate	D02100		C22H31ClN4O7S2	CS(=O)(=O)O.C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.O.O	WLQZEFFFIUHSJB-UHFFFAOYSA-N	Yes	NA	562.132	0
657301	Terbutaline sulfate			C12H21NO7S	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O	MUPQZWGSBCWCAV-UHFFFAOYSA-N	Yes	NA	323.104	0
633091	Aristospan			C30H41FO7	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)COC(=O)CC(C)(C)C)C)O)F)C)C	TZIZWYVVGLXXFV-UHFFFAOYSA-N	No	4.8	532.284	0
643732	(-)-Abscisic acid	C11060		C15H20O4	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	JLIDBLDQVAYHNE-QHFMCZIYSA-N	No	1.6	264.136	0
518601	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-UHFFFAOYSA-N	Yes	NA	602.2	0
656684	Cisapride monohydrate	D02092		C23H31ClFN3O5	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F.O	QBYYXIDJOFZORM-UHFFFAOYSA-N	Yes	NA	483.194	0
516806	Ferric oxalate			C6H2Fe2O13	C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].O.[Fe+3].[Fe+3]	GNDKFXAEICOTQY-UHFFFAOYSA-H	Yes	NA	393.819	0
990800	2',3',5'-Tri-O-acetyluridine			C15H18N2O9	CC(=O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C	AUFUWRKPQLGTGF-ZZVYKPCYSA-N	No	-0.5	370.101	0
622721	Thioflavine			C17H19ClN2S	CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C.[Cl-]	JADVWWSKYZXRGX-UHFFFAOYSA-M	Yes	NA	318.096	0
636364	Dibekacin sulfate	D01753		C18H39N5O12S	C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N.OS(=O)(=O)O	GXKUKBCVZHBTJW-USXQJGOZSA-N	Yes	NA	549.232	0
961320	N-Benzyl-1-(thiophen-2-yl)methanamine			C12H13NS	C1=CC=C(C=C1)CNCC2=CC=CS2	GEWKIDGKZRKUFB-UHFFFAOYSA-N	No	2.5	203.077	0
854023	Epibatidine			C11H13ClN2	C1CC2C(CC1N2)C3=CN=C(C=C3)Cl	NLPRAJRHRHZCQQ-IVZWLZJFSA-N	No	2.2	208.077	0
667495	(2R)-naringenin			C15H12O5	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	FTVWIRXFELQLPI-CYBMUJFWSA-N	No	2.4	272.068	0
833992	(+)-Vesamicol			C17H25NO	C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O	YSSBJODGIYRAMI-IRXDYDNUSA-N	No	3.2	259.194	0
657255	suloctidil	D05967		C20H35NOS	CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O	BFCDFTHTSVTWOG-YLJYHZDGSA-N	No	5.8	337.244	0
638233	alpha-Isolupanine			C15H24N2O	C1CCN2CC3CC(C2C1)CN4C3CCCC4=O	JYIJIIVLEOETIQ-MQYQWHSLSA-N	No	1.6	248.189	0
546977	Cetrimide			C17H39BrN+	CCCCCCCCCCCCCC[N+](C)(C)C.Br	CXRFDZFCGOPDTD-UHFFFAOYSA-N	Yes	NA	336.227	1
500122	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-UHFFFAOYSA-N	No	1.3	784.461	0
828504	2-CHLORO-6-(2-METHOXYPHENYL)NICOTINIC ACID			C13H10ClNO3	COC1=CC=CC=C1C2=NC(=C(C=C2)C(=O)O)Cl	GSADYPSKQPUONA-UHFFFAOYSA-N	No	3	263.035	0
517313	Amodiaquine hydrochloride			C20H28Cl3N3O3	CC[NH+](CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=[NH+]C=C2)Cl)O.O.O.[Cl-].[Cl-]	YVNAYSHNIILOJS-UHFFFAOYSA-N	Yes	NA	463.12	0
644021	DEBRISOQUIN SULFATE			C10H15N3O4S	C1CN(CC2=CC=CC=C21)C(=N)N.OS(=O)(=O)O	SVYNLIRHKQCPNE-UHFFFAOYSA-N	Yes	NA	273.078	0
643968	5-Fluoro-2'-deoxyuridine			C9H11FN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O	ODKNJVUHOIMIIZ-GFCOJPQKSA-N	No	-1.2	246.065	0
656958	Tiamulin	"C12065;D06127"		C28H47NO4S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C	UURAUHCOJAIIRQ-QGLSALSOSA-N	No	5.6	493.323	0
821433	Meranzin hydrate			C15H18O5	CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O	KGGUASRIGLRPAX-GFCCVEGCSA-N	No	1.5	278.115	0
657381	Atropine methonitrate	D01077		C18H26N2O6	C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[N+](=O)([O-])[O-]	NEDVJZNVOSNSHF-ZNHDNBJUSA-N	Yes	NA	366.179	0
656597	ATROPINE METHYL BROMIDE	D03814		C18H26BrNO3	C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]	XMLNCADGRIEXPK-ZNHDNBJUSA-M	Yes	NA	383.11	0
656842	TICARCILLIN DISODIUM			C15H14N2Na2O6S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	ZBBCUBMBMZNEME-UBXQQCHXSA-L	Yes	NA	428.009	0
520904	AMMONIUM HYDROGEN SUCCINATE			C4H9NO4	C(CC(=O)[O-])C(=O)O.[NH4+]	ZBALFGIGLVIXBV-UHFFFAOYSA-N	Yes	NA	135.053	0
522636	Gibberellins			C19H22O6	CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O	IXORZMNAPKEEDV-UHFFFAOYSA-N	No	0.2	346.142	0
636392	Pentetreotide	D01859		C63H87N13O19S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O	CNLWNYCFDMAZCB-UHFFFAOYSA-N	No	-9.4	1393.568	0
657014	Borneol			C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-SHTILUHOSA-N	No	2.7	154.136	0
634470	Schisandrol B			C23H28O7	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3	ZWRRJEICIPUPHZ-UHFFFAOYSA-N	No	3.9	416.184	0
644169	thiamin pyrophosphate			C12H18N4O7P2S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)(O)O	AYEKOFBPNLCAJY-UHFFFAOYSA-N	No	-1.2	424.037	0
519954	cis-isopulegone		HMDB0037006	C10H18O	CC(=C)C1CCC(CC1)CO	GMYHXOPIKMGWOM-UHFFFAOYSA-N	No	2.9	154.136	0
688563	PROCATEROL			C16H22N2O3	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C	FKNXQNWAXFXVNW-WBMJQRKESA-N	No	1.5	290.163	0
615793	Marinobufogenin			C24H32O5	CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O	JMNQTHQLNRILMH-UHFFFAOYSA-N	No	2.5	400.225	0
517000	Oxyquinoline sulfate	"D02414;C18478"		C18H16N2O6S	C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O	YYVFXSYQSOZCOQ-UHFFFAOYSA-N	Yes	NA	388.073	0
904806	[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate			C7H10O3	CC(=C)C(=O)OCC1CO1	VOZRXNHHFUQHIL-ZCFIWIBFSA-N	No	0.8	142.063	0
644020	Sparteine	C10783		C15H26N2	C1CCN2CC3CC(C2C1)CN4C3CCCC4	SLRCCWJSBJZJBV-ZQDZILKHSA-N	No	2.5	234.21	0
656804	2920-86-7	D02156		C25H32O8	CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C)O	APGDTXUMTIZLCJ-CGVGKPPMSA-N	No	1.8	460.21	0
656476	ALA-GLU		HMDB0028686	C8H14N2O5	CC(C(=O)NC(CCC(=O)O)C(=O)O)N	VYZAGTDAHUIRQA-UHFFFAOYSA-N	No	-3.8	218.09	0
512289	Isoborneol			C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-VWHDNNRLSA-N	No	2.7	154.136	0
656495	amygdalin			C20H27NO11	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUCIJNAGGSZNQT-VEXRWARGSA-N	No	-2.7	457.158	0
521475	Bisnortilidin			C15H19NO2	CCOC(=O)C1(CCC=CC1N)C2=CC=CC=C2	BTKAMSWFNMGLGM-UHFFFAOYSA-N	No	2.6	245.142	0
969488	D-Tetrahydropalmatine			C21H25NO4	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC	AEQDJSLRWYMAQI-QGZVFWFLSA-N	No	3.2	355.178	0
578771	Betamethasone 17-valerate			C27H37FO6	CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO	SNHRLVCMMWUAJD-UHFFFAOYSA-N	No	3.6	476.257	0
644273	ETHYLKETOCYCLAZOCINE			C19H25NO2	CCC12CCN(C(C1C)C(=O)C3=C2C=C(C=C3)O)CC4CC4	SEJUQQOPVAUETF-MKFRLIFGSA-N	No	4	299.189	0
637978	cis-Cyclohexene Oxide			C6H10O	C1CCC2C(C1)O2	ZWAJLVLEBYIOTI-OLQVQODUSA-N	No	1.2	98.073	0
643984	3-phosphoglyceraldehyde			C3H5O6P-2	C(C(C=O)O)OP(=O)([O-])[O-]	LXJXRIRHZLFYRP-UHFFFAOYSA-L	No	-2.8	167.982	-2
667499	Isopolygodial			C15H22O2	CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C	AZJUJOFIHHNCSV-VNHYZAJKSA-N	No	3.2	234.162	0
584547	Methylprednisolone acetate			C24H32O6	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O	PLBHSZGDDKCEHR-UHFFFAOYSA-N	No	2.7	416.22	0
927899	CINCHONIDINE			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-SPLQCWDRSA-N	No	2.7	294.173	0
566344	D-Biotin-d-sulfoxide			C10H16N2O4S	C1C2C(C(S1=O)CCCCC(=O)O)NC(=O)N2	KCSKCIQYNAOBNQ-UHFFFAOYSA-N	No	-1.3	260.083	0
657238	Nisolone			C23H30O6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O	LRJOMUJRLNCICJ-TXNHZKHASA-N	No	2.4	402.204	0
644250	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-UPLAMSTMSA-N	No	2	560.273	0
517318	Menadione sodium bisulfite hydrate			C11H11NaO6S	CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-].O.[Na+]	QXTQSPTXVLMLHQ-UHFFFAOYSA-M	Yes	NA	294.017	0
621706	TPMP			C19H18BrP	CP(C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)Br	BKRKYEFQSANYGA-UHFFFAOYSA-N	No	5.6	356.033	0
825910	Cupreine			C19H22N2O2	C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O	VJFMSYZSFUWQPZ-MTZMYHNQSA-N	No	2.6	310.168	0
643981	Uridine diphospho-N-acetylglucosamine			C17H27N3O17P2	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	LFTYTUAZOPRMMI-MPIASZHXSA-N	No	-6.6	607.082	0
579438	4-Fluorobenzoic Anhydride			C14H8F2O3	C1=CC(=CC=C1C(=O)OC(=O)C2=CC=C(C=C2)F)F	BBLXFRIGTQYGOT-UHFFFAOYSA-N	No	3.4	262.044	0
519874	PCA (radical)			C9H16NO3	CC1(CC(C(N1[O])(C)C)C(=O)O)C	GEPIUTWNBHBHIO-UHFFFAOYSA-N	No	-1.6	186.113	0
643989	Manganese chloride tetrahydrate	D04852		Cl2H8MnO4	O.O.O.O.Cl[Mn]Cl	CNFDGXZLMLFIJV-UHFFFAOYSA-L	Yes	NA	196.918	0
638267	HYDROQUININE			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-FQZPYLGXSA-N	No	3.1	326.199	0
518962	Etorphine			C25H33NO4	CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O	CAHCBJPUTCKATP-UHFFFAOYSA-N	No	3.1	411.241	0
656592	butropium bromide	D01491		C28H38BrNO4	CCCCOC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	JABDOYKGZCPHPX-LVJITLAUSA-M	Yes	NA	531.198	0
683511	CYTISINE			C11H14N2O	C1C2CNCC1C3=CC=CC(=O)N3C2	ANJTVLIZGCUXLD-BDAKNGLRSA-N	No	0.2	190.111	0
547231	WR-243251			C24H24Cl3N3O	CN(C)CCCN=C1CC(CC2=C1C(=O)C3=C(N2)C=CC(=C3)Cl)C4=C(C=C(C=C4)Cl)Cl	QPVVEWNCFBEZTH-UHFFFAOYSA-N	No	5.7	475.098	0
600328	5-Bromo-2-furaldehyde			C5H3BrO2	C1=C(OC(=C1)Br)C=O	WJTFHWXMITZNHS-UHFFFAOYSA-N	No	1.8	173.932	0
520286	Mycotoxin HT 2			C22H32O8	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C	PNKLMTPXERFKEN-UHFFFAOYSA-N	No	0.4	424.21	0
572319	Alanyltyrosine		HMDB0028699	C12H16N2O4	CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N	ALZVPLKYDKJKQU-UHFFFAOYSA-N	No	-3.5	252.111	0
517232	AMMONIUM CARBAMATE			CH6N2O2	C(=O)(N)[O-].[NH4+]	BVCZEBOGSOYJJT-UHFFFAOYSA-N	Yes	NA	78.043	0
557717	CHEMBL338995			C19H25NO4	CC(C)OC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3	NGJWCZYRIKMKEP-UHFFFAOYSA-N	No	3.1	331.178	0
537379	Phorbol-12,13-didecanoate			C40H64O8	CCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCCCCCCCC)O)C	DGOSGFYDFDYMCW-UHFFFAOYSA-N	No	8.5	672.46	0
659840	vesamicol			C17H25NO	C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O	YSSBJODGIYRAMI-IAGOWNOFSA-N	No	3.2	259.194	0
656516	amygdalin	C08325		C20H27NO11	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUCIJNAGGSZNQT-JHSLDZJXSA-N	No	-2.7	457.158	0
968909	CINCHONIDINE			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-QZCPTFHJSA-N	No	2.7	294.173	0
643224	105350-26-3			C23H17N2O3-	C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)NC4=CC=CC=C4C(=O)[O-]	LMPZHLXYBWGGNT-UHFFFAOYSA-M	No	6	369.124	-1
517106	Troclosene potassium			C3Cl2KN3O3	C1(=O)[N-]C(=O)N(C(=O)N1Cl)Cl.[K+]	IFIDXBCRSWOUSB-UHFFFAOYSA-M	Yes	NA	234.895	0
628754	AFLATOXICOL			C17H14O6	COC1=C2C3=C(C(CC3)O)C(=O)OC2=C4C5C=COC5OC4=C1	WYIWLDSPNDMZIT-UHFFFAOYSA-N	No	1.2	314.079	0
656719	Lubiprostone		HMDB0015180	C20H32F2O5	CCCCC(C1(CCC2C(O1)CC(=O)C2CCCCCCC(=O)O)O)(F)F	WGFOBBZOWHGYQH-DKYLXPRQSA-N	No	4	390.222	0
622688	LYSERGIC ACID			C16H16N2O2	CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O	ZAGRKAFMISFKIO-UHFFFAOYSA-N	No	0	268.121	0
519552	OCTADECYLAMINE HYDROCHLORIDE			C18H40ClN	CCCCCCCCCCCCCCCCCCN.Cl	RNYJXPUAFDFIQJ-UHFFFAOYSA-N	Yes	NA	305.285	0
539089	5-(acetoxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3ah-pyrano[3,2-d]oxazole-6,7-diyl diacetate			C14H19NO8	CC1=NC2C(C(C(OC2O1)COC(=O)C)OC(=O)C)OC(=O)C	WZFQZRLQMXZMJA-UHFFFAOYSA-N	No	-0.5	329.111	0
517065	Bu-cerumen			C20H37NaO7S	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+]	RCIJACVHOIKRAP-UHFFFAOYSA-M	Yes	NA	444.216	0
627623	3,16-Dihydroxyandrost-5-en-17-one			C19H28O3	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O	QQIVKFZWLZJXJT-UHFFFAOYSA-N	No	2.7	304.204	0
537159	Solasonine			C45H73NO16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	QCTMYNGDIBTNSK-UHFFFAOYSA-N	No	1.1	883.493	0
638232	(5beta,6beta,7beta,11alpha)-matridin-15-one			C15H24N2O	C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1	ZSBXGIUJOOQZMP-UKTARXLSSA-N	No	1.6	248.189	0
550898	Didemnin B			C57H89N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	KYHUYMLIVQFXRI-UHFFFAOYSA-N	No	5.5	1111.642	0
895559	ortho-Toluoyl deanol			C12H17NO2	CC1=CC=CC=C1C(=O)OCCN(C)C	YKXDWWBCRZEASJ-UHFFFAOYSA-N	No	2.8	207.126	0
688592	Tyrphostin 47			C10H8N2O2S	C1=CC(=C(C=C1C=C(C#N)C(=S)N)O)O	ZGHQGWOETPXKLY-CLTKARDFSA-N	No	1	220.031	0
656609	Taltirelin hydrate	D01925		C17H31N7O9	CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O	HRCJDWMUKPHPHR-NTFWNTCYSA-N	Yes	NA	477.218	0
517023	Sodium picrate			C6H2N3NaO7	C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+]	ZVUUCUFDAHKLKT-UHFFFAOYSA-M	Yes	NA	250.979	0
657267	Trimebutine maleate			C26H33NO9	CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C.C(=CC(=O)O)C(=O)O	FSRLGULMGJGKGI-UHFFFAOYSA-N	Yes	NA	503.216	0
636750	gamma-Asarone	C17821	HMDB0029872	C12H16O3	COC1=CC(=C(C=C1CC=C)OC)OC	AUNAUZZQBAIQFJ-UHFFFAOYSA-N	No	3.1	208.11	0
519392	methanethiolate			CH3S-	C[S-]	LSDPWZHWYPCBBB-UHFFFAOYSA-M	No	0.5	46.996	-1
636417	Temiverine hydrochloride hydrate	D01926		C24H38ClNO4	CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl	FERSVTRMSSXKOL-UHFFFAOYSA-N	Yes	NA	439.249	0
552964	Xylobiose			C10H18O9	C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O	LGQKSQQRKHFMLI-UHFFFAOYSA-N	No	-4	282.095	0
517072	Dexol			BNaO3	B(=O)O[O-].[Na+]	YKLJGMBLPUQQOI-UHFFFAOYSA-M	Yes	NA	81.984	0
656634	Trimethoquinol	D01978		C19H24ClNO5	COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O.Cl	UHSXRTHJCJGEKG-UQKRIMTDSA-N	Yes	NA	381.134	0
736282	lobeline			C22H27NO2	CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O	MXYUKLILVYORSK-HKBOAZHASA-N	No	3.8	337.204	0
550587	Morellic acid			C33H36O8	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6C4(O2)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)C	COVMVPHACFXMAX-UHFFFAOYSA-N	No	5.4	560.241	0
630859	L-DICENTRINE			C20H21NO4	CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)OC)OCO3	YJWBWQWUHVXPNC-UHFFFAOYSA-N	No	3.2	339.147	0
545839	Bilobalide			C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-UHFFFAOYSA-N	No	-0.3	326.1	0
688009	Methylsynephrin			C10H15NO2	CC(C(C1=CC=C(C=C1)O)O)NC	OXFGTKPPFSCSMA-XVKPBYJWSA-N	No	0.6	181.11	0
500376	Methylprotodioscin		HMDB0033674	C52H86O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC	HSSJYSJXBOCKQM-UHFFFAOYSA-N	No	-0.7	1062.561	0
500375	NSC698789		HMDB0034062	C51H84O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O	LVTJOONKWUXEFR-UHFFFAOYSA-N	No	-1.3	1048.545	0
539244	TRIAMCINOLONE DIACETATE			C25H31FO8	CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)OC(=O)C)O	XGMPVBXKDAHORN-UHFFFAOYSA-N	No	1.9	478.2	0
558882	2-hydroxy-3-methylbutanedioic acid		HMDB0062739	C5H8O5	CC(C(C(=O)O)O)C(=O)O	NPYQJIHHTGFBLN-UHFFFAOYSA-N	No	-0.8	148.037	0
520035	Fusarenone X			C17H22O8	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO	XGCUCFKWVIWWNW-UHFFFAOYSA-N	No	-1.1	354.131	0
656717	IAA-94	C13703		C17H18Cl2O4	CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3	RNOJGTHBMJBOSP-KRWDZBQOSA-N	No	5.1	356.058	0
688243	cinchonine			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-TUFGIGEDSA-N	No	2.7	294.173	0
518796	Curdione			C15H24O2	CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C	KDPFMRXIVDLQKX-UHFFFAOYSA-N	No	2.7	236.178	0
719742	Methyl trans-3-(4-methoxyphenyl)glycidate			C11H12O4	COC1=CC=C(C=C1)C2C(O2)C(=O)OC	CVZUMGUZDAWOGA-ZJUUUORDSA-N	No	1.3	208.074	0
907457	Aloperine			C15H24N2	C1CCN2CC3CC(C2C1)C=C4C3NCCC4	SKOLRLSBMUGVOY-CBBWQLFWSA-N	No	1.6	232.194	0
518946	Diethanolamine hydrochloride			C4H12ClNO2	C(CO)NCCO.Cl	VJLOFJZWUDZJBX-UHFFFAOYSA-N	Yes	NA	141.056	0
556919	Costunolide			C15H20O2	CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C	HRYLQFBHBWLLLL-UHFFFAOYSA-N	No	2.1	232.146	0
537344	Valepotriate			C22H30O8	CC(C)CC(=O)OC1C=C2C(C13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)C	BDIAUFOIMFAIPU-UHFFFAOYSA-N	No	1.8	422.194	0
656630	lanatoside C	D01972		C49H76O20	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O	JAYAGJDXJIDEKI-PTGWOZRBSA-N	No	0.2	984.493	0
622948	AC1LDOES			C21H24O9	C1CC2=C(C=C(C=C2OC1C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O	GWEGQZMFIOENRB-UHFFFAOYSA-N	No	0.9	420.142	0
519587	Androst-4-ene-3,17-diol			C19H30O2	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)O	BTTWKVFKBPAFDK-UHFFFAOYSA-N	No	3.4	290.225	0
571623	Morphine dinicotinate			C29H25N3O5	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)OC3C(C=C4)OC(=O)C7=CN=CC=C7	HNDXBGYRMHRUFN-UHFFFAOYSA-N	No	2.7	495.179	0
720878	14610-11-8			C9H10N2S	CCSC1=NC2=CC=CC=C2N1	UGCOPUIBNABIEP-UHFFFAOYSA-N	No	2.5	178.056	0
517202	Troclosene sodium	D08651		C3Cl2N3NaO3	C1(=NC(=O)N(C(=O)N1Cl)Cl)[O-].[Na+]	MSFGZHUJTJBYFA-UHFFFAOYSA-M	Yes	NA	218.921	0
519218	N,N-Dimethyloctadecylamine hydrochloride	D03924		C20H44ClN	CCCCCCCCCCCCCCCCCCN(C)C.Cl	PFKRTWCFCOUBHS-UHFFFAOYSA-N	Yes	NA	333.316	0
636760	Arglabin			C15H18O3	CC1=CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4	UVJYAKBJSGRTHA-ZCRGAIPPSA-N	No	1.7	246.126	0
636372	aceglatone	D01805		C10H10O8	CC(=O)OC1C2C(C(C(=O)O2)OC(=O)C)OC1=O	ZOZKYEHVNDEUCO-DKXJUACHSA-N	No	-0.4	258.038	0
573837	BRUCEANTIN			C28H36O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O	IRQXZTBHNKVIRL-UHFFFAOYSA-N	No	1.7	548.226	0
621355	Pseudolaric acid B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-UHFFFAOYSA-N	No	2.3	432.178	0
516944	Magnesium phosphate, dibasic			H3MgO5P	O.OP(=O)([O-])[O-].[Mg+2]	MSVHHPWGDJNREX-UHFFFAOYSA-L	Yes	NA	137.957	0
507806	BMS-488043			C22H22N4O5	COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)OC	DBPMWRYLTBNCCE-UHFFFAOYSA-N	No	1.5	422.159	0
500091	Australine			C8H15NO4	C1CN2C(C(C(C2C1O)O)O)CO	AIQMLBKBQCVDEY-UHFFFAOYSA-N	No	-1.7	189.1	0
644210	TIPP			C37H38N4O6	C1C(N(CC2=CC=CC=C21)C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)O	JYOUATXRHWNDDW-YRCZKMHPSA-N	No	2	634.279	0
621620	Artemisin			C15H18O4	CC1C2C(CC3(C=CC(=O)C(=C3C2OC1=O)C)C)O	LUHMMHZLDLBAKX-UHFFFAOYSA-N	No	1.1	262.121	0
636401	tripamide	D01895		C16H20ClN3O3S	C1CC2CC1C3C2CN(C3)NC(=O)C4=CC(=C(C=C4)Cl)S(=O)(=O)N	UHLOVGKIEARANS-QZHINBJYSA-N	No	2.6	369.091	0
610148	Taraxasterol		HMDB0035920	C30H50O	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C	XWMMEBCFHUKHEX-UHFFFAOYSA-N	No	9.1	426.386	0
637863	S 18986			C10H12N2O2S	C1CC2NS(=O)(=O)C3=CC=CC=C3N2C1	MNTIJYGEITVWHU-SNVBAGLBSA-N	No	1.4	224.062	0
634024	4-Methylcholest-7-en-3-ol			C28H48O	CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)O	LMYZQUNLYGJIHI-UHFFFAOYSA-N	No	8.7	400.371	0
619165	Acetyloleanolic acid			C32H50O4	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C	RIXNFYQZWDGQAE-UHFFFAOYSA-N	No	8.1	498.371	0
615353	propyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate			C16H19NO2S	CCCOC(=O)C1=C(SC=C1C2=CC(=C(C=C2)C)C)N	VXLVSIFHUUMQQR-UHFFFAOYSA-N	No	4.9	289.114	0
637794	2746-19-2			C9H8O3	C1C2C=CC1C3C2C(=O)OC3=O	KNDQHSIWLOJIGP-RNGGSSJXSA-N	No	0.7	164.047	0
554133	Emicymarin			C30H46O9	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)O	MABTYQWWFMMYTE-UHFFFAOYSA-N	No	0.6	550.314	0
552003	2-Bromooctanoic acid			C8H15BrO2	CCCCCCC(C(=O)O)Br	GTGTXZRPJHDASG-UHFFFAOYSA-N	No	3.5	222.026	0
500053	Ibogamine			C19H24N2	CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45	LRLCVRYKAFDXKU-UHFFFAOYSA-N	No	3.9	280.194	0
688357	5-Fluoro-L-tryptophan			C11H11FN2O2	C1=CC2=C(C=C1F)C(=CN2)CC(C(=O)O)N	INPQIVHQSQUEAJ-VIFPVBQESA-N	No	-0.7	222.08	0
608205	51973-32-1			C8H16N4O2	CC1(C(=CN=N)N(C(N1O)(C)C)O)C	AFLKNKWCGGDIRB-UHFFFAOYSA-N	No	1.2	200.127	0
521229	alpha-Spinasterol			C29H48O	CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	JZVFJDZBLUFKCA-UHFFFAOYSA-N	No	8.3	412.371	0
521332	Sclareol		HMDB0036827	C20H36O2	CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C	XVULBTBTFGYVRC-UHFFFAOYSA-N	No	4.9	308.272	0
503947	M40401			C23H39Cl2MnN5	CC1C2=NC(=CC=C2)C(NC3CCCCC3NCCNC4CCCCC4N1)C.[Cl-].[Cl-].[Mn+2]	SGKGFJLYKFOYDK-XBUZOHRTSA-L	Yes	NA	510.196	0
556808	Ethyl 4-nitrophenyl phosphoramidate			C8H11N2O5P	CCOP(=O)(N)OC1=CC=C(C=C1)[N+](=O)[O-]	KUBWJGWIWGGEPZ-UHFFFAOYSA-N	No	0.8	246.041	0
644094	Methyl cation			CH3+	[CH3+]	JUHDUIDUEUEQND-UHFFFAOYSA-N	No	0.6	15.023	1
735936	L-Proline, 1-acetyl-4-hydroxy-, cis-			C7H11NO4	CC(=O)N1CC(CC1C(=O)O)O	BAPRUDZDYCKSOQ-WDSKDSINSA-N	No	-1.1	173.069	0
558813	TPD 6			C20H24N2S2	CSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCC4CCCCN4	UFDCSHQNNVQXAS-UHFFFAOYSA-N	No	5.4	356.138	0
539061	CYMARIN			C30H44O9	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O	XQCGNURMLWFQJR-UHFFFAOYSA-N	No	0.8	548.299	0
637578	Tropacaine			C15H19NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC=CC=C3	XQJMXPAEFMWDOZ-PBWFPOADSA-N	No	3	245.142	0
785072	2-Cyanocinnamic acid			C10H7NO2	C1=CC=C(C(=C1)C=CC(=O)O)C#N	HQVOPXGNHGTKOD-AATRIKPKSA-N	No	1.6	173.048	0
604690	PCDE			C16H25N	CCN(CC)C1(CCCCC1)C2=CC=CC=C2	GRHWLIMQOFAGHA-UHFFFAOYSA-N	No	4.1	231.199	0
929091	Isolysergol			C16H18N2O	CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO	BIXJFIJYBLJTMK-ZUZCIYMTSA-N	No	2.2	254.142	0
688200	4-[4-(Dimethylamino)styryl]pyridine			C15H16N2	CN(C)C1=CC=C(C=C1)C=CC2=CC=NC=C2	LIXUVTQYCRSIET-ONEGZZNKSA-N	No	3.2	224.131	0
614447	4-Hydroxyurapidil			C20H29N5O4	CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=C(C=C(C=C3)O)OC	WQYQEWKEJSPSCM-UHFFFAOYSA-N	No	1.2	403.222	0
656584	Oryzanol A			C40H58O4	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C	FODTZLFLDFKIQH-MLFZJPEPSA-N	No	12.1	602.434	0
927723	5845-67-0			C8H14N2O2	CC(C)CC1C(=O)NCC(=O)N1	VQFHWKRNHGHZTK-LURJTMIESA-N	No	0.4	170.106	0
656747	AC1LCVIN	C13804		C25H40ClNO3	CC12CCC3C(C1CCC2C(=O)CCl)CCC4C3(CC(C(C4)O)N5CCOCC5)C	NZFNABGZEQPYBX-NZVKSUHHSA-N	No	4.9	437.27	0
558009	Schisantherin B			C28H34O9	CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC	BKGUPIVDQHHVMV-UHFFFAOYSA-N	No	4.6	514.22	0
638268	AC1LCW19			C19H22N2O2	C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O	VJFMSYZSFUWQPZ-YJZQOORCSA-N	No	2.6	310.168	0
715924	3-nitro-N-(4-phenoxyphenyl)benzamide			C19H14N2O4	C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]	GDWKBKTVROCPNZ-UHFFFAOYSA-N	No	4.1	334.095	0
554197	Cyasterone			C29H44O8	CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O	NEFYSBQJYCICOG-UHFFFAOYSA-N	No	1	520.304	0
644069	Stercobilin			C33H46N4O6	CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C	TYOWQSLRVAUSMI-OLFWPHQKSA-N	No	2.8	594.342	0
520559	Lupanine, 5,6-didehydro-			C15H22N2O	C1CCN2CC3CC(C2C1)CN4C3=CCCC4=O	GSQQGCZVTAUICD-UHFFFAOYSA-N	No	1.3	246.173	0
551139	18877-34-4			C12H12N2O2	C1CC2C(=O)NC3=CC=CC=C3C(=O)N2C1	MXBNEEHQIDLPLQ-UHFFFAOYSA-N	No	0.9	216.09	0
500344	Taraxerone			C30H48O	CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C	DBCAVZSSFGIHQZ-UHFFFAOYSA-N	No	9	424.371	0
656658	hydrocotarnine hydrochloride	C13534		C12H16ClNO3	CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.Cl	RIRUUBOQEZYITM-UHFFFAOYSA-N	Yes	NA	257.082	0
630461	3-Phenoxy-N-methylmorphinan			C23H27NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC5=CC=CC=C5	PWLXGNOVURURNQ-UHFFFAOYSA-N	No	5	333.209	0
567540	N-Desmethyl Pirenzepine			C18H19N5O2	C1CN(CCN1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	FSKGDOFJFMYNIG-UHFFFAOYSA-N	No	-0.4	337.154	0
637295	Eryvarin F			C25H26O6	CC(=CCC1=C(C(=C2C(=C1)C(=O)C(=CO2)OC3=C(C=C(C=C3)O)O)CC=C(C)C)O)C	JHEJXUTWJYYRFP-UHFFFAOYSA-N	No	6.1	422.173	0
702282	2-cyano-3-phenylprop-2-enoic acid			C10H7NO2	C1=CC=C(C=C1)C=C(C#N)C(=O)O	CDUQMGQIHYISOP-TWGQIWQCSA-N	No	2.2	173.048	0
595311	1,3-bis(3,5-dichlorophenyl)urea			C13H8Cl4N2O	C1=C(C=C(C=C1Cl)Cl)NC(=O)NC2=CC(=CC(=C2)Cl)Cl	VKVJIWVUYNTBEZ-UHFFFAOYSA-N	No	5	349.936	0
577181	AC1LB6D7		HMDB0061002	C16H15Cl2N	C1CC(C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl)N	SRPXSILJHWNFMK-UHFFFAOYSA-N	No	4.3	291.058	0
500213	Cycloartenol		HMDB0036591	C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	ONQRKEUAIJMULO-UHFFFAOYSA-N	No	9.8	426.386	0
643330	3-fluoro-L-tyrosine			C9H10FNO3	C1=CC(=C(C=C1CC(C(=O)O)N)F)O	VIIAUOZUUGXERI-ZETCQYMHSA-N	No	-2.3	199.064	0
550774	pyrrolidine-2-carboxamide			C5H10N2O	C1CC(NC1)C(=O)N	VLJNHYLEOZPXFW-UHFFFAOYSA-N	No	-0.9	114.079	0
521564	Angustifoline			C14H22N2O	C=CCC1C2CC(CN1)C3CCCC(=O)N3C2	VTIPIBIDDZPDAV-UHFFFAOYSA-N	No	1.4	234.173	0
929712	Phenanthraquinone monothiosemicarbazone			C15H11N3OS	C1=CC=C2C(=C1)C3=CC=CC=C3C(=C2N=NC(=S)N)O	GDHNUMIWWZGLCR-UHFFFAOYSA-N	No	4.1	281.062	0
520130	8-methoxycoumarin			C10H8O3	COC1=CC=CC2=C1OC(=O)C=C2	ODRDTKMYQDXVGG-UHFFFAOYSA-N	No	1.9	176.047	0
517325	Iron acetate			C6H12FeO6	CC(=O)O.CC(=O)O.CC(=O)O.[Fe]	GOKIPOOTKLLKDI-UHFFFAOYSA-N	Yes	NA	235.998	0
633297	Cinobufotalin			C26H34O7	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6	KBKUJJFDSHBPPA-UHFFFAOYSA-N	No	2.1	458.23	0
547841	Cochlioquinone A			C30H44O8	CCC(C)C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C)OC(=O)C	UWSYUCZPPVXEKW-UHFFFAOYSA-N	No	3.4	532.304	0
618688	Oxysophocarpine			C15H22N2O2	C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-]	QMGGMESMCJCABO-UHFFFAOYSA-N	No	1.2	262.168	0
959043	INH1			C18H16N2OS	CC1=CC(=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CC=C3)C	JPMOKRWIYQGMJL-UHFFFAOYSA-N	No	4.5	308.098	0
820135	2-Phenylpyrimidine-5-carbaldehyde			C11H8N2O	C1=CC=C(C=C1)C2=NC=C(C=N2)C=O	AUTGLFSBJLERMV-UHFFFAOYSA-N	No	1.3	184.064	0
567283	Inotodiol			C30H50O2	CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC=C(C)C)O	KKWJCGCIAHLFNE-UHFFFAOYSA-N	No	7.8	442.381	0
911208	Fluromidine	C18920		C7H3ClF3N3	C1=C2C(=NC=C1Cl)N=C(N2)C(F)(F)F	QJYOCYOOZHULNN-UHFFFAOYSA-N	No	2	220.997	0
521207	Cedrene			C15H24	CC1CCC2C13CC=C(C(C3)C2(C)C)C	IRAQOCYXUMOFCW-UHFFFAOYSA-N	No	4.6	204.188	0
558230	39637-74-6			C10H13ClO3	CC1(C2(CCC1(OC2=O)C(=O)Cl)C)C	PAXWODJTHKJQDZ-UHFFFAOYSA-N	No	2.3	216.055	0
510983	53821-43-5			C10H11N7O4	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N=[N+]=[N-]	RPEDALNTACVIFY-KQYNXXCUSA-N	No	0.6	293.087	0
667496	Vasicine			C11H12N2O	C1CN2CC3=CC=CC=C3N=C2C1O	YIICVSCAKJMMDJ-JTQLQIEISA-N	No	0.4	188.095	0
636367	glucuronamide	D01791		C6H11NO6	C1(C(C(OC(C1O)O)C(=O)N)O)O	VOIFKEWOFUNPBN-QIUUJYRFSA-N	No	-3	193.059	0
821338	O-Methylarmepavine			C20H25NO3	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC	LZJWNVLTWYMMDJ-GOSISDBHSA-N	No	3.7	327.183	0
637776	Methylisoeugenol	C10478		C11H14O2	CC=CC1=CC(=C(C=C1)OC)OC	NNWHUJCUHAELCL-SNAWJCMRSA-N	No	2.5	178.099	0
688853	7,8,4'-trihydroxyflavone			C15H10O5	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O)O	HJCIUNMVLYBADX-UHFFFAOYSA-N	No	2.5	270.053	0
588648	3,5-Difluoromandelic acid			C8H6F2O3	C1=C(C=C(C=C1F)F)C(C(=O)O)O	PHMLPPFFMSRWBK-UHFFFAOYSA-N	No	1	188.029	0
794323	(S)-Monastrol			C14H16N2O3S	CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C	LOBCDGHHHHGHFA-LBPRGKRZSA-N	No	1.6	292.088	0
643463	Schweinfurthin B			C35H46O6	CC(=CCCC(=CCC1=C(C=C(C=C1O)C=CC2=CC3=C(C(=C2)OC)OC4(CC(C(C(C4C3)(C)C)O)O)C)O)C)C	UPTXDGJFJGCFDE-NASSATPLSA-N	No	7.8	562.329	0
639661	trans-2-Hexene			C6H12	CCCC=CC	RYPKRALMXUUNKS-HWKANZROSA-N	No	2.6	84.094	0
672296	1485-00-3			C9H7NO4	C1OC2=C(O1)C=C(C=C2)C=C[N+](=O)[O-]	KFLWBZPSJQPRDD-ONEGZZNKSA-N	No	2.4	193.038	0
1268265	2-mercaptopyrimidine-4,6-diol			C4H4N2O2S	C1=C(NC(=S)NC1=O)O	STUQITWXBMZUGY-UHFFFAOYSA-N	No	-0.7	143.999	0
1150508	(S)-gatifloxacin			C19H22FN3O4	CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	XUBOMFCQGDBHNK-JTQLQIEISA-N	No	-0.7	375.159	0
1263681	Tocris-0773			C12H21N	CC12CC3CC(C1)(CC(C3)(C2)N)C	BUGYDGFZZOZRHP-WSVSKBAQSA-N	No	3.3	179.167	0
1023571	AC1LKRDH			C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O	KYQZWONCHDNPDP-RQUKQETFSA-N	No	0.7	416.111	0
1150344	(R)-MICONAZOLE			C18H14Cl4N2O	C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl	BYBLEWFAAKGYCD-SFHVURJKSA-N	No	5.3	415.983	0
1263358	2?-Deoxyuridine			C9H12N2O5	C1C(C(OC1N2C=CC(=O)NC2=O)CO)O	MXHRCPNRJAMMIM-BBVRLYRLSA-N	No	-1.6	228.075	0
1201539	r-Benzyltetrahydroisochinolin			C16H17N	C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3	YRYCIFUZSUMAAY-MRXNPFEDSA-N	No	3.3	223.136	0
1398859	[4-(4-Amino-6,7-Dimethoxyquinazolin-2-Yl)piperazin-1-Yl][(2r)-Tetrahydrofuran-2-Yl]methanone			C19H25N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	VCKUSRYTPJJLNI-CQSZACIVSA-N	No	1.4	387.191	0
1150897	HC-030031			C18H21N5O3	CC(C)C1=CC=C(C=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C	HEQDZPHDVAOBLN-UHFFFAOYSA-N	No	1.7	355.164	0
1205301	MLS000702090			C10H10N4S	C1CN=C(N1)NC2=NC3=CC=CC=C3S2	XZJXQDVYKGQZLY-UHFFFAOYSA-N	No	1.4	218.063	0
1382087	118864-75-8			C15H15N	C1CNC(C2=CC=CC=C21)C3=CC=CC=C3	PRTRSEDVLBBFJZ-HNNXBMFYSA-N	No	3	209.12	0
1268079	2-Hydrazino-4-(trifluoromethyl)pyrimidine			C5H5F3N4	C1=CN=C(N=C1C(F)(F)F)NN	XQCAINVUBSAUBJ-UHFFFAOYSA-N	No	0.7	178.047	0
1201516	Isoprogesterone			C21H30O2	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	RJKFOVLPORLFTN-HXIANDDZSA-N	No	3.9	314.225	0
1133047	6-chloro-2-oxo-1,2-dihydroquinoline-4-carboxylic acid			C10H6ClNO3	C1=CC2=C(C=C1Cl)C(=CC(=O)N2)C(=O)O	AMYRRFUUZGORKF-UHFFFAOYSA-N	No	1.2	223.004	0
1257698	HYDROQUININE			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-AFHBHXEDSA-N	No	3.1	326.199	0
1245595	Rhynchophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-UKMPBLTPSA-N	No	2.3	384.205	0
1152279	Scoulerine			C19H21NO4	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O	KNWVMRVOBAFFMH-OAHLLOKOSA-N	No	2.6	327.147	0
1268096	akuammigine			C21H24N2O3	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45	GRTOGORTSDXSFK-BMYCAMMWSA-N	No	2.7	352.179	0
1201531	DEHYDROABIETIC ACID			C20H28O2	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C	NFWKVWVWBFBAOV-RLLQIKCJSA-N	No	5.6	300.209	0
1268111	penicillic acid			C8H10O4	CC(=C)C(=O)C(=CC(=O)O)OC	VOUGEZYPVGAPBB-XQRVVYSFSA-N	No	0.9	170.058	0
1268032	picrotoxinin			C15H16O6	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C	PIMZUZSSNYHVCU-SEATVLRCSA-N	No	0.5	292.095	0
1116159	UNII-KFU4XSK3BK			C10H18O3	CC1(C2CC(C(O1)(C(C2)O)C)O)C	JSNQSLSBBZFGBM-VZCHMASFSA-N	No	0.2	186.126	0
1427577	fixolide			C18H26O	CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C	DNRJTBAOUJJKDY-GFCCVEGCSA-N	No	5.3	258.198	0
1471834	HT-2157			C21H13F3N2O	C1=CC=C(C=C1)N2C3=CC=CC=C3C(=NC4=CC=CC(=C4)C(F)(F)F)C2=O	TXCGMRVPXUBHAL-UHFFFAOYSA-N	No	5.2	366.098	0
1399024	5-(3-Methoxyphenyl)-1H-pyrazole-3-carboxylic acid			C11H10N2O3	COC1=CC=CC(=C1)C2=NNC(=C2)C(=O)O	IEQRHIQFNLEJMF-UHFFFAOYSA-N	No	1.7	218.069	0
1549010	AC1LU7N1			C27H40O4	CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C	DOMWKUIIPQCAJU-FQKQELJYSA-N	No	5.7	428.293	0
1551451	AC1LT58H			C15H24O	CC1=C(C(CCC1)(C)C)CCC(C)(C#C)O	VMTKSTKUXUTCLL-HNNXBMFYSA-N	No	3.1	220.183	0
1502045	D-beta-homoserine			C4H9NO3	C(C(CO)N)C(=O)O	BUZICZZQJDLXJN-VKHMYHEASA-N	No	-4.1	119.058	0
1548968	(S)-Fluoxetine			C17H18F3NO	CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F	RTHCYVBBDHJXIQ-INIZCTEOSA-N	No	4	309.134	0
1550916	AC1LT47Z			C10H13N5O4	C1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)CO)O)O	KBHMEHLJSZMEMI-IGPDFVGCSA-N	No	-2.2	267.097	0
1548970	(R)-Fluoxetine			C17H18F3NO	CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F	RTHCYVBBDHJXIQ-MRXNPFEDSA-N	No	4	309.134	0
1594812	AC1LV0CI			C21H34NO3+	CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	GFRUPHOKLBPHTQ-NRFANRHFSA-N	No	4.1	348.254	1
1535936	n-carbamoyl-l-alanine			C4H8N2O3	CC(C(=O)O)NC(=O)N	LUSWEUMSEVLFEQ-REOHCLBHSA-N	No	-1	132.053	0
1534752	74270-70-5			C14H14N4OS	CC1=CC=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2	DUCBLVDTLSAVMM-UHFFFAOYSA-N	No	2	286.089	0
1519487	hexahydropyrimidine			C4H10N2	C1CNCNC1	DKYBVKMIZODYKL-UHFFFAOYSA-N	No	-0.4	86.084	0
1796510	(R)-piperidine-3-carboxylic acid			C6H11NO2	C1CC(CNC1)C(=O)O	XJLSEXAGTJCILF-RXMQYKEDSA-N	No	-2.9	129.079	0
1712354	anthracene-2-carbaldehyde			C15H10O	C1=CC=C2C=C3C=C(C=CC3=CC2=C1)C=O	ASEMRXSTATUWKG-UHFFFAOYSA-N	No	4.2	206.073	0
1519354	114715-39-8			C11H16N2	C1CN(CC1N)CC2=CC=CC=C2	HBVNLKQGRZPGRP-LLVKDONJSA-N	No	1	176.131	0
1742129	VITAMIN E			C29H50O2	CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	GVJHHUAWPYXKBD-SYZUXVNWSA-N	No	10.7	430.381	0
1549073	arginine			C6H15N4O2+	C(CC(C(=O)[O-])[NH3+])C[NH+]=C(N)N	ODKSFYDXXFIFQN-BYPYZUCNSA-O	No	-3.5	175.12	1
1548900	VITAMIN E			C29H50O2	CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	GVJHHUAWPYXKBD-QLVXXPONSA-N	No	10.7	430.381	0
1549107	cis,cis-Farnesol			C15H26O	CC(=CCCC(=CCCC(=CCO)C)C)C	CRDAMVZIKSXKFV-FBXUGWQNSA-N	No	4.8	222.198	0
1549035	Usaramine			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-RYPQGOORSA-N	No	0.6	351.168	0
1549109	(E,Z)-farnesol			C15H26O	CC(=CCCC(=CCCC(=CCO)C)C)C	CRDAMVZIKSXKFV-GNESMGCMSA-N	No	4.8	222.198	0
1560034	(-)-quinate			C7H11O6-	C1C(C(C(CC1(C(=O)[O-])O)O)O)O	AAWZDTNXLSGCEK-LNVDRNJUSA-M	No	-1.7	191.056	-1
1549006	UNII-S76S370M70			C21H25N	CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21	DOMXUEMWDBAQBQ-UITAMQMPSA-N	No	5.6	291.199	0
1515193	L-trans-Pyrrolidine-2,4-dicarboxylic acid			C6H9NO4	C1C(CNC1C(=O)O)C(=O)O	NRSBQSJHFYZIPH-IUYQGCFVSA-N	No	-3.2	159.053	0
1550101	N-Methylatropine			C18H26NO3+	C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	PIPAJLPNWZMYQA-WFVVYAPDSA-N	No	1.8	304.191	1
1548898	Phenylglyoxylate			C8H5O3-	C1=CC=C(C=C1)C(=O)C(=O)[O-]	FAQJJMHZNSSFSM-UHFFFAOYSA-M	No	2.4	149.024	-1
1633595	Huperzine A			C15H18N2O	CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3	ZRJBHWIHUMBLCN-BMIGLBTASA-N	No	0	242.142	0
1549781	CHEMBL47039	D07770		C11H14N2O	C1C2CNCC1C3=CC=CC(=O)N3C2	ANJTVLIZGCUXLD-RKDXNWHRSA-N	No	0.2	190.111	0
1550000	Ferutinin			C22H30O4	CC1=CCC2(CCC(C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C	CYSHNJQMYORNJI-KIZRIRGWSA-N	No	4.5	358.214	0
1549992	Bisabolol		"HMDB0036197;HMDB0036198"	C15H26O	CC1=CCC(CC1)C(C)(CCC=C(C)C)O	RGZSQWQPBWRIAQ-LSDHHAIUSA-N	No	3.8	222.198	0
1549037	RETRORSINE			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-OQIMHWJESA-N	No	0.6	351.168	0
1549091	cis-sinapic acid		HMDB0034069	C11H12O5	COC1=CC(=CC(=C1O)OC)C=CC(=O)O	PCMORTLOPMLEFB-ARJAWSKDSA-N	No	1.5	224.068	0
1550519	Cryptotanshinone			C19H20O3	CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C	GVKKJJOMQCNPGB-SNVBAGLBSA-N	No	3.8	296.141	0
1549045	O-Methylisoeugenol		HMDB0041553	C11H14O2	CC=CC1=CC(=C(C=C1)OC)OC	NNWHUJCUHAELCL-PLNGDYQASA-N	No	2.5	178.099	0
1549043	UNII-XSQ2K2G7MC			C10H10O4	COC1=C(C=C(C=C1)C=CC(=O)O)O	QURCVMIEKCOAJU-HYXAFXHYSA-N	No	1.5	194.058	0
1807519	ANAGYRINE			C15H20N2O	C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O	FQEQMASDZFXSJI-FRRDWIJNSA-N	No	1.6	244.158	0
1550936	5676-64-2			C10H10O3	COC1=CC=C(C=C1)C=CC(=O)O	AFDXODALSZRGIH-DAXSKMNVSA-N	No	1.8	178.063	0
1549061	UNII-EC2FI67U2Y			C13H11Cl2NO2	CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C	QXJKBPAVAHBARF-BETUJISGSA-N	No	3	283.017	0
1742211	isocaryophyllene oxide			C15H24O	CC1(CC2C1CCC3(C(O3)CCC2=C)C)C	NVEQFIOZRFFVFW-GUIRCDHDSA-N	No	3.6	220.183	0
1795544	MAP4			C5H10NO5P-2	CC(CCP(=O)([O-])[O-])(C(=O)[O-])[NH3+]	HONKEGXLWUDTCF-YFKPBYRVSA-L	No	-4.2	195.03	-2
1550886	UNII-78Q46SZU33		HMDB0032058	C17H18O2	CC=CC1=CC(=C(C=C1)OCC2=CC=CC=C2)OC	YKSSSKBJDZDZTD-CLTKARDFSA-N	No	4.1	254.131	0
1809010	Leu-Gly			C8H16N2O3	CC(C)CC(C(=O)NCC(=O)[O-])[NH3+]	LESXFEZIFXFIQR-LURJTMIESA-N	No	-1.7	188.116	0
1715125	Northiaden			C18H19NS	CNCCC=C1C2=CC=CC=C2CSC3=CC=CC=C31	FTELXJYVTOFJAI-YBEGLDIGSA-N	No	4	281.124	0
1742210	Caryophyllene oxide	C16908		C15H24O	CC1(CC2C1CCC3(C(O3)CCC2=C)C)C	NVEQFIOZRFFVFW-RGCMKSIDSA-N	No	3.6	220.183	0
2029938	N-phenyl-2-(piperazin-1-yl)acetamide			C12H17N3O	C1CN(CCN1)CC(=O)NC2=CC=CC=C2	CRWKCZVMUKINKH-UHFFFAOYSA-N	No	1.2	219.137	0
2192542	1H-indole-3-carboxamide			C9H8N2O	C1=CC=C2C(=C1)C(=CN2)C(=O)N	LSGKMZLPZFPAIN-UHFFFAOYSA-N	No	1.3	160.064	0
2064030	29558-78-9			C12H9IO	C1=CC(=CC=C1C2=CC=C(C=C2)I)O	WJXIAMCDWSUSEI-UHFFFAOYSA-N	No	4.5	295.97	0
2289475	2-hydroxy-N-(2-phenoxyethyl)benzamide			C15H15NO3	C1=CC=C(C=C1)OCCNC(=O)C2=CC=CC=C2O	FHVONNYTNBEGCO-UHFFFAOYSA-N	No	3.4	257.105	0
2322354	bis(4-nitrophenyl) butanedioate			C16H12N2O8	C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]	HKJFYVRDQXGPPK-UHFFFAOYSA-N	No	2.6	360.059	0
60561	ECADOTRIL	D03929		C21H23NO4S	CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2	ODUOJXZPIYUATO-LJQANCHMSA-N	No	3.3	385.135	0
5772	LYPRESSIN	"C07105;D00366"		C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BJFIDCADFRDPIO-UHFFFAOYSA-N	No	-3.9	1055.432	0
16132309	Proinsulin C-peptide			C112H179N35O46	CC(C)CC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCC(=O)N)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)CNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)N	XTUNIGNWBZZIPT-NTMYLOQBSA-N	No	-17.2	2751.278	0
5832	Norethisterone acetate	"C08152;D00953"		C22H28O3	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C	IMONTRJLAWHYGT-ZCPXKWAGSA-N	No	3.5	340.204	0
62655	Sodium persulfate			Na2O8S2	[O-]S(=O)(=O)OOS(=O)(=O)[O-].[Na+].[Na+]	CHQMHPLRPQMAMX-UHFFFAOYSA-L	Yes	NA	237.883	0
5452	thioridazine	D00373	HMDB0014817	C21H26N2S2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC	KLBQZWRITKRQQV-UHFFFAOYSA-N	No	5.9	370.154	0
4830	Pipamperone	D02622		C21H30FN3O2	C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N	AXKPFOAXAHJUAG-UHFFFAOYSA-N	No	2	375.232	0
5357	Sultopride	"C11708;D08549"		C17H26N2O4S	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC	UNRHXEPDKXPRTM-UHFFFAOYSA-N	No	1.6	354.161	0
4640	oxypertine	D01219		C23H29N3O2	CC1=C(C2=CC(=C(C=C2N1)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4	XCWPUUGSGHNIDZ-UHFFFAOYSA-N	No	4.3	379.226	0
72287	Levomepromazine	"C07192;D00403"	HMDB0015474	C19H24N2OS	CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C	VRQVVMDWGGWHTJ-CQSZACIVSA-N	No	4.7	328.161	0
5736	zotepine	D01321		C18H18ClNOS	CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl	HDOZVRUNCMBHFH-UHFFFAOYSA-N	No	4.8	331.08	0
2448	bromperidol	D01101		C21H23BrFNO2	C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F	RKLNONIVDFXQRX-UHFFFAOYSA-N	No	3.3	419.09	0
4452	nemonapride			C21H26ClN3O2	CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl	KRVOJOCLBAAKSJ-UHFFFAOYSA-N	No	3.9	387.171	0
15126	MgAtp			C10H14MgN5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O.[Mg+2]	CYYJCOXYBYJLIK-MCDZGGTQSA-L	Yes	NA	528.965	0
4016	mastoparan			C70H131N19O15	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)N)N	MASXKPLGZRMBJF-UHFFFAOYSA-N	No	1	1478.007	0
4670741	126768-94-3			C60H103N21O17	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)N	KISWVXRQTGLFGD-UHFFFAOYSA-N	No	-10	1389.784	0
9543089	Pertechnetate			O4Tc-	[O-][Tc](=O)(=O)=O	FXUHHSACBOWLSP-UHFFFAOYSA-N	No	NA	161.887	-1
57267	Eticlopride			C17H25ClN2O3	CCC1=CC(=C(C(=C1O)C(=O)NCC2CCCN2CC)OC)Cl	AADCDMQTJNYOSS-LBPRGKRZSA-N	No	3.1	340.155	0
3151	domperidone	D01745	HMDB0015315	C22H24ClN5O2	C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O	FGXWKSZFVQUSTL-UHFFFAOYSA-N	No	3.9	425.162	0
4500	Nisoxetine	D05173		C17H21NO2	CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC	ITJNARMNRKSWTA-UHFFFAOYSA-N	No	3.1	271.157	0
5362124	benazepril	"C06843;D07499"	HMDB0014682	C24H28N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O	XPCFTKFZXHTYIP-PMACEKPBSA-N	No	1.3	424.2	0
5362116	DELAPRIL	D07781		C26H32N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2	WOUOLAUOZXOLJQ-MBSDFSHPSA-N	No	1.7	452.231	0
24934	SODIUM SELENITE	D10530		Na2O3Se	[O-][Se](=O)[O-].[Na+].[Na+]	BVTBRVFYZUCAKH-UHFFFAOYSA-L	Yes	NA	173.881	0
11966311	SEPHAROSE			C24H38O19	C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)O)O)O)O)O	MJQHZNBUODTQTK-WKGBVCLCSA-N	No	-6.5	630.201	0
136511	Bicyclo[2.2.1]hept-5-en-2-one			C7H8O	C1C2CC(=O)C1C=C2	HUQXEIFQYCVOPD-UHFFFAOYSA-N	No	0.7	108.058	0
4909	primidone	"C07371;D00474"	HMDB0014932	C12H14N2O2	CCC1(C(=O)NCNC1=O)C2=CC=CC=C2	DQMZLTXERSFNPB-UHFFFAOYSA-N	No	0.9	218.106	0
46174107	UNII-KSX9K2OBZ2			C32H36N4O5	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	YHRUERMOPBDCFD-VJAUXQICSA-N	Yes	NA	556.269	0
2801	clomipramine	"C06918;D07727"	HMDB0015372	C19H23ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	GDLIGKIOYRNHDA-UHFFFAOYSA-N	No	5.2	314.155	0
6144	Sodium edetate	D03946		C10H12N2Na4O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]	UEUXEKPTXMALOB-UHFFFAOYSA-J	Yes	NA	380.018	0
54327511	hydroxymorphinan			C16H21NO	C1CCC23CCNC(C2C1)CC4=C3C=CC=C4O	SVZZBABSMGVXHM-LZWOXQAQSA-N	No	3.4	243.162	0
54427518	methoxymorphinan			C17H23NO	COC1=CC=CC2=C1CC3C4C2(CCCC4)CCN3	WFDVKBPZTXUREU-UXLLHSPISA-N	No	3.8	257.178	0
5770	reserpine	"C06539;D00197"	HMDB0014351	C33H40N2O9	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	QEVHRUUCFGRFIF-MDEJGZGSSA-N	No	4	608.273	0
5509	tolmetin	"C07149;D02355"	HMDB0014643	C15H15NO3	CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O	UPSPUYADGBWSHF-UHFFFAOYSA-N	No	2.8	257.105	0
8228	Imipramine hydrochloride	"C07982;D00815"		C19H25ClN2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.Cl	XZZXIYZZBJDEEP-UHFFFAOYSA-N	Yes	NA	316.171	0
4114	methoxsalen	"C01864;D00139"	HMDB0014693	C12H8O4	COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	QXKHYNVANLEOEG-UHFFFAOYSA-N	No	1.9	216.042	0
2265	azathioprine	"C06837;D00238"	HMDB0015128	C9H7N7O2S	CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	LMEKQMALGUDUQG-UHFFFAOYSA-N	No	0.1	277.038	0
221122	Coprosterol		HMDB0000577	C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-NWKZBHTNSA-N	No	9.4	388.371	0
4634	oxybutynin	"C07360;D00465"	HMDB0015195	C22H31NO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	XIQVNETUBQGFHX-UHFFFAOYSA-N	No	4.2	357.23	0
235905	allylestrenol	"C12811;D01374"	HMDB0015500	C21H32O	CC12CCC3C(C1CCC2(CC=C)O)CCC4=CCCCC34	ATXHVCQZZJYMCF-XUDSTZEESA-N	No	5.3	300.245	0
38622	N-(2-Hydroxypropyl)methacrylamide			C7H13NO2	CC(CNC(=O)C(=C)C)O	OKPYIWASQZGASP-UHFFFAOYSA-N	No	0.3	143.095	0
12254	Ethylurea			C3H8N2O	CCNC(=O)N	RYECOJGRJDOGPP-UHFFFAOYSA-N	No	-0.7	88.064	0
3085227	Biomer			C45H55N3O8	CCCCCOC(=O)CC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OCCCCOC(=O)NC3=CC=C(C=C3)CC4=CC=C(C=C4)NC(=O)OCCCCC	CWEFIMQKSZFZNY-UHFFFAOYSA-N	No	10.3	765.399	0
39763	Napqi		HMDB0060946	C8H7NO2	CC(=O)N=C1C=CC(=O)C=C1	URNSECGXFRDEDC-UHFFFAOYSA-N	No	0.1	149.048	0
3346	fenthion	"C14420;D07950"	HMDB0033209	C10H15O3PS2	CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC	PNVJTZOFSHSLTO-UHFFFAOYSA-N	No	4.1	278.02	0
2730	chlorpyrifos	"C14322;D07688"	HMDB0041856	C9H11Cl3NO3PS	CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl	SBPBAQFWLVIOKP-UHFFFAOYSA-N	No	5.3	348.926	0
3017	diazinon	"C14324;D07856"	HMDB0032943	C12H21N2O3PS	CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C	FHIVAFMUCKRCQO-UHFFFAOYSA-N	No	3.8	304.101	0
16422	BROMOPHOS	C18965		C8H8BrCl2O3PS	COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl	NYQDCVLCJXRDSK-UHFFFAOYSA-N	No	5.2	363.849	0
23717	PROPAPHOS	C19013		C13H21O4PS	CCCOP(=O)(OCCC)OC1=CC=C(C=C1)SC	PWYIUEFFPNVCMW-UHFFFAOYSA-N	No	3.9	304.09	0
9454	Haloxon			C14H14Cl3O6P	CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCl)OCCCl)Cl	KULDXINYXFTXMO-UHFFFAOYSA-N	No	3.3	413.959	0
40813	Pyrinuron			C13H12N4O3	C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	CLKZWXHKFXZIMA-UHFFFAOYSA-N	No	1.2	272.091	0
160303	Aquilide A			C20H30O8	CC1CC2(C=C(C3(CC3)C(C2C1=O)(C)O)C)OC4C(C(C(C(O4)CO)O)O)O	GPHSJPVUEZFIDE-UHFFFAOYSA-N	No	-1.3	398.194	0
10603	HEMATOXYLIN			C16H14O6	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O	WZUVPPKBWHMQCE-UHFFFAOYSA-N	No	1.2	302.079	0
11048	Eosin yellowish			C20H6Br4Na2O5	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-].[Na+].[Na+]	SEACYXSIPDVVMV-UHFFFAOYSA-L	Yes	NA	691.67	0
1986	acetazolamide	"C06805;D00218"	HMDB0014957	C4H6N4O3S2	CC(=O)NC1=NN=C(S1)S(=O)(=O)N	BZKPWHYZMXOIDC-UHFFFAOYSA-N	No	-0.3	221.988	0
16129675	Caerulein	D03442	HMDB0014547	C58H73N13O21S2	CC(C(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5)O	YRALAIOMGQZKOW-HYAOXDFASA-N	No	-3	1351.449	0
60182	LOXIGLUMIDE	D01113		C21H30Cl2N2O5	CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl	QNQZBKQEIFTHFZ-UHFFFAOYSA-N	No	3.9	460.153	0
107756	CV-6209			C34H60ClN3O6	CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC1=CC=CC=[N+]1CC)C(=O)C)OC.[Cl-]	APUCCVGQZPNXIO-UHFFFAOYSA-N	Yes	NA	641.417	0
9833444	Sincalide	D05845		C49H62N10O16S3	CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N	IZTQOLKUZKXIRV-YRVFCXMDSA-N	No	-2.6	1142.351	0
5281081	ENTACAPONE	"C07943;D00781"	HMDB0012226	C14H15N3O5	CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N	JRURYQJSLYLRLN-BJMVGYQFSA-N	No	2.1	305.101	0
18283	stavudine	"C07312;D00445"	HMDB0014787	C10H12N2O4	CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO	XNKLLVCARDGLGL-JGVFFNPUSA-N	No	-0.8	224.08	0
8929	SODIUM CYANIDE	C18673		CNNa	[C-]#N.[Na+]	MNWBNISUBARLIT-UHFFFAOYSA-N	Yes	NA	48.993	0
517957	Mesoxalonitrile			C3N2O	C(#N)C(=O)C#N	JSGHQDAEHDRLOI-UHFFFAOYSA-N	No	0	80.001	0
2603	cccp	C11164		C9H5ClN4	C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N	UGTJLJZQQFGTJD-UHFFFAOYSA-N	No	3.4	204.02	0
135398743	RIFABUTIN	"C07235;D00424"		C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-PVLSIAFMSA-N	No	4.7	846.442	0
5282242	ceftibuten	"C08117;D00922"	HMDB0015485	C15H14N4O6S2	C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O	UNJFKXSSGBWRBZ-BJCIPQKHSA-N	No	-0.3	410.035	0
16140499	Incretin			C226H338N60O66S	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CCCCN)C(=O)NC(CC7=CN=CN7)C(=O)NC(CC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CC9=CC=CC=C9)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N	MGXWVYUBJRZYPE-YUGYIWNOSA-N	No	-25.2	4982.472	0
5943	CARBON TETRACHLORIDE	C07561	HMDB0031330	CCl4	C(Cl)(Cl)(Cl)Cl	VZGDMQKNWNREIO-UHFFFAOYSA-N	No	2.8	153.872	0
76700	Pentaerythrityl tetrachloride			C5H8Cl4	C(C(CCl)(CCl)CCl)Cl	KPZGRMZPZLOPBS-UHFFFAOYSA-N	No	2.7	209.935	0
455799	ZINC PROTOPORPHYRIN IX			C34H32N4O4Zn	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.[Zn+2]	FUTVBRXUIKZACV-UHFFFAOYSA-L	Yes	NA	624.171	0
736172	UNII-T9EAH8NHTC		HMDB0000291	C9H10O5	COC1=C(C=CC(=C1)C(C(=O)O)O)O	CGQCWMIAEPEHNQ-QMMMGPOBSA-N	No	-0.2	198.053	0
5311053	cloprostenol			C22H29ClO6	C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O	VJGGHXVGBSZVMZ-QIZQQNKQSA-N	No	2.7	424.165	0
44134894	Phosphatidyl Inositol			C45H87O13P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC	FQZQXPXKJFOAGE-UHFFFAOYSA-N	No	12.4	866.588	0
53735	OXADIXYL	C18753		C14H18N2O4	CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O	UWVQIROCRJWDKL-UHFFFAOYSA-N	No	1.8	278.127	0
9403	estradiol cypionate	"C14640;D04063"		C26H36O3	CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	UOACKFBJUYNSLK-XRKIENNPSA-N	No	7.1	396.266	0
3036	Clofenotane	"C04623;D07367"	HMDB0032127	C14H9Cl5	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	YVGGHNCTFXOJCH-UHFFFAOYSA-N	No	6.9	353.912	0
3023	dibenzothiophene	"D03777;C20125"		C12H8S	C1=CC=C2C(=C1)C3=CC=CC=C3S2	IYYZUPMFVPLQIF-UHFFFAOYSA-N	No	4.4	184.035	0
65864	Flomoxef	D07963		C15H18F2N6O7S2	COC1(C2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F	UHRBTBZOWWGKMK-DOMZBBRYSA-N	No	-1.3	496.065	0
44187	cefoperazone	"C06883;D07645"		C25H27N9O8S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	GCFBRXLSHGKWDP-XCGNWRKASA-N	No	-0.7	645.142	0
4943	propofol	"C07523;D00549"	HMDB0014956	C12H18O	CC(C)C1=C(C(=CC=C1)C(C)C)O	OLBCVFGFOZPWHH-UHFFFAOYSA-N	No	3.8	178.136	0
24402	Ammonium dihydrogen phosphate			H6NO4P	[NH4+].OP(=O)(O)[O-]	LFVGISIMTYGQHF-UHFFFAOYSA-N	Yes	NA	115.003	0
5590	Triton X-100	"C11623;D05229"		C16H26O2	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO	JYCQQPHGFMYQCF-UHFFFAOYSA-N	No	4.6	250.193	0
5281703	Wogonin	C10197		C16H12O5	COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O	XLTFNNCXVBYBSX-UHFFFAOYSA-N	No	3	284.068	0
409301	METHYLMERCURY CHLORIDE	C11146		CH3ClHg	C[Hg]Cl	BABMCXWQNSQAOC-UHFFFAOYSA-M	No	NA	251.963	0
24459	Lead dichloride			Cl2Pb	Cl[Pb]Cl	HWSZZLVAJGOAAY-UHFFFAOYSA-L	No	NA	277.914	0
442530	OCHRATOXIN A	C09955	HMDB0029399	C20H18ClNO6	CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl	RWQKHEORZBHNRI-BMIGLBTASA-N	No	4.7	403.082	0
86995	Dibromosulphthalein			C20H12Br2O10S2	C1=CC(=CC=C1C2(C3=C(C=CC(=C3C(=O)O2)Br)Br)C4=CC=C(C=C4)OS(=O)(=O)O)OS(=O)(=O)O	AANIYWVYGNJWIU-UHFFFAOYSA-N	No	4	635.822	0
12085802	chlorophyll a	C05306		C55H72MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2]	ATNHDLDRLWWWCB-AENOIHSZSA-M	Yes	NA	892.535	0
6398439	chlorophyll a			C55H74MgN4O5+2	CCC1=C(C2=[NH+]C1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=[NH+]5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2]	ATNHDLDRLWWWCB-AENOIHSZSA-O	Yes	NA	894.551	2
445226	2-deoxy-2-fluoro-alpha-D-glucopyranose			C6H11FO5	C(C1C(C(C(C(O1)O)F)O)O)O	ZCXUVYAZINUVJD-UKFBFLRUSA-N	No	-1.6	182.059	0
3339	fenofibrate	"C07586;D00565"	HMDB0015173	C20H21ClO4	CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl	YMTINGFKWWXKFG-UHFFFAOYSA-N	No	5.2	360.113	0
24462	Copper sulfate	C18713		CuO4S	[O-]S(=O)(=O)[O-].[Cu+2]	ARUVKPQLZAKDPS-UHFFFAOYSA-L	Yes	NA	158.881	0
36339	Etomidate			C14H16N2O2	CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2	NPUKDXXFDDZOKR-UHFFFAOYSA-N	No	3	244.121	0
91758271	Fentanyl / midazolam			C40H41ClFN5O	CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F	WRJMACJSFGGUGG-UHFFFAOYSA-N	Yes	NA	661.298	0
3447	gabexate	D08004		C16H23N3O4	CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N	YKGYIDJEEQRWQH-UHFFFAOYSA-N	No	1.4	321.169	0
6604561	Gabexate mesylate	D01672		C17H27N3O7S	CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N.CS(=O)(=O)O	DNTNDFLIKUKKOC-UHFFFAOYSA-N	Yes	NA	417.157	0
7187	BENZOYL PEROXIDE	"D03093;C19346"	HMDB0032040	C14H10O4	C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2	OMPJBNCRMGITSC-UHFFFAOYSA-N	No	3.5	242.058	0
107994	Quinaprilat	"D03773;C21540"	HMDB0042005	C23H26N2O5	CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	FLSLEGPOVLMJMN-YSSFQJQWSA-N	No	0.5	410.184	0
101367829	Exon 5			C36H61N11O12	CC(C)CC(C(=O)NCC(=O)NC(C)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)CNC(=O)C1CCCN1	ZFLLDRWUCOOIDO-OOPVGHQCSA-N	No	-5.7	839.45	0
119560	5-HYDROXY OMEPRAZOLE		"HMDB0014010;HMDB0061091"	C17H19N3O4S	CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC	CMZHQFXXAAIBKE-UHFFFAOYSA-N	No	1	361.11	0
2042020	N-Acetyl-L-aspartate			C6H7NO5-2	CC(=O)NC(CC(=O)[O-])C(=O)[O-]	OTCCIMWXFLJLIA-BYPYZUCNSA-L	No	0.2	173.032	-2
2794221	7535-00-4			C6H13NO5	C(C(C(C(C(C=O)N)O)O)O)O	FZHXIRIBWMQPQF-KCDKBNATSA-N	No	-3.7	179.079	0
2733531	geneticin			C20H40N4O10	CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O	BRZYSWJRSDMWLG-CAXSIQPQSA-N	No	-5.8	496.274	0
2773439	ethyl 3-amino-1H-pyrrole-2-carboxylate			C7H10N2O2	CCOC(=O)C1=C(C=CN1)N	SPNDLEQTZLQLTA-UHFFFAOYSA-N	No	1.1	154.074	0
2760933	3-amino-3-methylbutanoic acid			C5H11NO2	CC(C)(CC(=O)O)N	NFQAIWOMJQWGSS-UHFFFAOYSA-N	No	-2.9	117.079	0
2723897	Cholesterol acetate			C29H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	XUGISPSHIFXEHZ-VEVYEIKRSA-N	No	9.1	428.365	0
2757758	(3-Chloro-phenylamino)-phenyl-acetic acid			C14H12ClNO2	C1=CC=C(C=C1)C(C(=O)O)NC2=CC(=CC=C2)Cl	BNCQAJOGWSGDNU-UHFFFAOYSA-N	No	3.8	261.056	0
2723946	1750-12-5			C2H6N6S	C1(=S)NN=C(N1N)NN	RDIMQHBOTMWMJA-UHFFFAOYSA-N	No	-1.1	146.037	0
2861016	NSC406021			C10H12N4O4S	C1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O	NKGPJODWTZCHGF-UHFFFAOYSA-N	No	-0.6	284.058	0
2724754	23239-35-2			C10H13NO2	CC(CC1=CC=CC=C1)(C(=O)O)N	HYOWVAAEQCNGLE-JTQLQIEISA-N	No	-1.2	179.095	0
2731247	Thiophene, 2-bromo-5-(2-nitro-1-propenyl)-			C7H6BrNO2S	CC(=CC1=CC=C(S1)Br)[N+](=O)[O-]	UHUDRXOZKDYQCP-UHFFFAOYSA-N	No	3.3	246.93	0
2948194	AC1NWY8L			C17H14ClFN4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=CC=CC=C4	OTQCYDBKAMGLKK-UHFFFAOYSA-N	No	4.3	328.089	0
2783889	3'-DEOXY-3'-FLUOROTHYMIDINE			C10H13FN2O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)F	UXCAQJAQSWSNPQ-SPDVFEMOSA-N	No	-0.3	244.086	0
2770830	AC1MCJ1D			C13H11NO5S	COC1=CC=C(C=C1)C=C2C(=O)N(C(=O)S2)CC(=O)O	VMHLNIJHJPIPKG-UHFFFAOYSA-N	No	1.9	293.036	0
2775125	374-35-6			C4H5F3O3	CC(C(=O)O)(C(F)(F)F)O	CTGJACFEVDCYMC-UHFFFAOYSA-N	No	0.5	158.019	0
2826714	OCH (PBS 20)			C39H77NO9	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCC)O)O	MPKIDHIOYNMFES-CLTBVUQJSA-N	No	10.1	703.56	0
2817259	beta-D-Glucopyranosylurea			C7H14N2O6	C(C1C(C(C(C(O1)NC(=O)N)O)O)O)O	FKWQEFWENKGUGF-VFUOTHLCSA-N	No	-2.1	222.085	0
2778791	125923-10-6			C6H8N2O2	C1=CC(=O)N(C1=O)CCN	ODVRLSOMTXGTMX-UHFFFAOYSA-N	No	-0.3	140.059	0
2835896	[(2-hexylcyclopentylidene)amino]thiourea			C12H23N3S	CCCCCCC1CCCC1=NNC(=S)N	OWGUSBISUVLUJF-UHFFFAOYSA-N	No	3.3	241.161	0
2762688	AC1MC777			C16H14N5+	CC1=CC=C(C=C1)N2N=C(N=[N+]2C3=CC=C(C=C3)C)C#N	JYHYDJKUXBEAHD-UHFFFAOYSA-N	No	5.5	276.125	1
2731007	N-Hydroxy-2-phenylacetimidamide			C8H10N2O	C1=CC=C(C=C1)CC(=NO)N	FVYBAJYRRIYNBN-UHFFFAOYSA-N	No	0.7	150.079	0
2824019	NSC201898			C13H11ClN4OS	C1=CC(=CC(=C1)Cl)NC(=S)NNC(=O)C2=CC=NC=C2	FFHIKXXAROVKKM-UHFFFAOYSA-N	No	2.3	306.034	0
2826718	Caspofungin	D07626		C52H88N10O15	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	JYIKNQVWKBUSNH-OGZDCFRISA-N	No	0.3	1092.643	0
2762489	3-Methylisonicotinamide			C7H8N2O	CC1=C(C=CN=C1)C(=O)N	QMDMUIQZTHZWGH-UHFFFAOYSA-N	No	0.1	136.064	0
2952254	AC1NWZ3R			C17H11Cl2FN4	C1=CC=C(C(=C1)C2=CC(N3C(=NC=N3)N2)C4=C(C=CC=C4Cl)F)Cl	WHNACSLGKNVLIX-UHFFFAOYSA-N	No	5.1	360.034	0
2733749	104-06-3			C10H12N4OS	CC(=O)NC1=CC=C(C=C1)C=NNC(=S)N	SRVJKTDHMYAMHA-UHFFFAOYSA-N	No	1	236.073	0
2888082	SMR000106210			C20H24FN3O	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC(=CC=C3)F	IGFRMDMTZOXULA-UHFFFAOYSA-N	No	3.6	341.19	0
2807151	TCMDC-123492			C14H11ClN2O	C1=CC=C(C=C1)C2(C3=C(C=CC(=C3)Cl)N=C2N)O	AUHPEHFGZROMSA-UHFFFAOYSA-N	No	2	258.056	0
2947425	AC1NWY4N			C18H16ClFN4O	COC1=CC=C(C=C1)C2CC(N3C(=NC=N3)N2)C4=C(C=CC=C4Cl)F	ZKUBFEWYCSGUGG-UHFFFAOYSA-N	No	4.3	358.1	0
2754230	4H-naphthalen-1-one			C10H8O	C1C=CC(=O)C2=CC=CC=C21	NJEAJBBKRDXYPX-UHFFFAOYSA-N	No	2.2	144.058	0
2728026	AC1MBMQR			C19H22N6O4	C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	RKDYKIHMFYAPMZ-INIZCTEOSA-N	No	1.1	398.17	0
2761023	3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole			C13H14N2	C1CNCC=C1C2=CNC3=CC=CC=C32	CIRSPTXGPFAXRE-UHFFFAOYSA-N	No	1.8	198.116	0
2632404	AC1MANFB			C20H15NO4	C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)COC3=CC=C(C=C3)[N+](=O)[O-]	KBQMKQRDRWKQFA-UHFFFAOYSA-N	No	4.8	333.1	0
2724032	(-)-Carveol			C10H16O	CC1=CCC(CC1O)C(=C)C	BAVONGHXFVOKBV-YHMJZVADSA-N	No	2.1	152.12	0
2734735	d-Galactal			C6H10O4	C1=COC(C(C1O)O)CO	YVECGMZCTULTIS-HSUXUTPPSA-N	No	-1	146.058	0
2750519	51021-23-9			C12H16N2O2	CC(=O)N(C)C1=CC(=CC=C1)N(C)C(=O)C	JODAJEXBBSLXFB-UHFFFAOYSA-N	No	0.5	220.121	0
2762797	3-chloro-2-methylpyridine			C6H6ClN	CC1=C(C=CC=N1)Cl	YSEYOMUPVMGJPP-UHFFFAOYSA-N	No	1.9	127.019	0
2851123	242473-63-8			C18H14N2O4	C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C3C(=O)NC(=O)NC3=O	RPNLKHSBSLHOSQ-UHFFFAOYSA-N	No	2.4	322.095	0
2949732	5-(4-bromophenyl)-7-(2-chloro-6-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine			C17H11BrClFN4	C1=CC(=C(C(=C1)Cl)C2C=C(NC3=NC=NN23)C4=CC=C(C=C4)Br)F	JASUPOUQOUJFDT-UHFFFAOYSA-N	No	5.2	403.984	0
2839804	AC1MDNKQ			C19H20ClNO3	CC(=O)N1CCC2=CC(=C(C=C2C1C3=CC=C(C=C3)Cl)OC)OC	KHIAPCKDMQGBOL-UHFFFAOYSA-N	No	3.5	345.113	0
2784062	butylphosphine			C4H11P	CCCCP	DLIJPAHLBJIQHE-UHFFFAOYSA-N	No	1.2	90.06	0
2777760	306935-14-8			C12H14N4S	C1CN(CCN1)C2=NC(=NS2)C3=CC=CC=C3	UMFMHSLRNJBGKO-UHFFFAOYSA-N	No	1.4	246.094	0
2544727	SMR000219186			C10H15N5O2	COC1=CC(=C(C=C1)N=C(N)N=C(N)N)OC	YDGJQGSCPBVIMN-UHFFFAOYSA-N	No	-0.2	237.123	0
2724877	L-Isovaline			C5H11NO2	CCC(C)(C(=O)O)N	GCHPUFAZSONQIV-RXMQYKEDSA-N	No	-2.3	117.079	0
2887797	2-(2,4-dichlorophenyl)-3-(2-diethylaminoethyl)-1,2-dihydroquinazolin-4-one			C20H23Cl2N3O	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=C(C=C(C=C3)Cl)Cl	BJVKKGWBWFETGR-UHFFFAOYSA-N	No	4.8	391.122	0
2724899	112068-01-6			C17H19NO	C1CC(NC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	OGCGXUGBDJGFFY-INIZCTEOSA-N	No	2.7	253.147	0
2836600	10074-G5			C18H12N4O3	C1=CC=C(C=C1)C2=CC=CC=C2NC3=CC=C(C4=NON=C34)[N+](=O)[O-]	KMJPYSQOCBYMCF-UHFFFAOYSA-N	No	4.2	332.091	0
2824010	1-(4-methoxyphenyl)-3-(pyridine-4-carbonylamino)thiourea			C14H14N4O2S	COC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=NC=C2	PWRQOXHJHWNPTK-UHFFFAOYSA-N	No	1.6	302.084	0
2724884	3227-17-6			C5H9NO4	CC(CC(=O)O)(C(=O)O)N	CWAYDJFPMMUKOI-YFKPBYRVSA-N	No	-3.7	147.053	0
2888798	GNF-Pf-5219			C20H24BrN3O	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)Br	BCRKWGHGOSJYJB-UHFFFAOYSA-N	No	4.2	401.11	0
2851598	AK-968/11368995			C12H11BrN2O4S	CC1=C(C=C(C=C1)S(=O)(=O)N)NC(=O)C2=CC=C(O2)Br	JENKKRRLJZWBTR-UHFFFAOYSA-N	No	2.1	357.962	0
2734375	2-Naphthaleneboronic acid			C10H9BO2	B(C1=CC2=CC=CC=C2C=C1)(O)O	KPTRDYONBVUWPD-UHFFFAOYSA-N	No	NA	172.07	0
2931238	CHEMBL567850			C17H16N2O4S	COC1=CC(=C(C=C1)OC)S(=O)(=O)NC2=CC3=CC=CC=C3N=C2	JZSPHTPWUXNQGB-UHFFFAOYSA-N	No	2.7	344.083	0
2733681	3-amino-3-cyclohexylpropanoic acid			C9H17NO2	C1CCC(CC1)C(CC(=O)O)N	XGRSAFKZAGGXJV-UHFFFAOYSA-N	No	-1.1	171.126	0
2844288	AC1MDWZ9			C14H8FNO3S	C1=CC(=CC=C1C2=CC=C(O2)C=C3C(=O)NC(=O)S3)F	UFBTYTGRUBUUIL-UHFFFAOYSA-N	No	3.1	289.021	0
2732364	4-bromo-2-(2-nitroprop-1-enyl)thiophene			C7H6BrNO2S	CC(=CC1=CC(=CS1)Br)[N+](=O)[O-]	DEFWRSIMNNRSKK-UHFFFAOYSA-N	No	3	246.93	0
2888102	GNF-Pf-3732			C21H27N3O	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)C	VIIAGDWVLDNOPX-UHFFFAOYSA-N	No	3.9	337.215	0
2724023	62284-79-1			C13H13BrN2O4S	C1CSC2=NC(CN21)C3=CC=C(C=C3)Br.C(=O)(C(=O)O)O	ZULBIBHDIQCNIS-HNCPQSOCSA-N	Yes	NA	371.978	0
2736167	2,5-Dihydroxythiophenol			C6H6O2S	C1=CC(=C(C=C1O)S)O	ZFQJFYYGUOXGRF-UHFFFAOYSA-N	No	0.9	142.009	0
2773216	2-Aminophenylboronic acid			C6H8BNO2	B(C1=CC=CC=C1N)(O)O	DIRRKLFMHQUJCM-UHFFFAOYSA-N	No	NA	137.065	0
2548547	JNJ 63533054			C17H17ClN2O2	CC(C1=CC=CC=C1)NC(=O)CNC(=O)C2=CC(=CC=C2)Cl	MWDVCHRYCKXEBY-LBPRGKRZSA-N	No	3.1	316.098	0
2794222	AC1MDQMH			C5H10N2O3	C(C(CC(=O)O)N)C(=O)N	XOYSDPUJMJWCBH-GSVOUGTGSA-N	No	-4.6	146.069	0
2725071	CHEBI:141059			C7H13NO2S	CC1NC(C(S1)(C)C)C(=O)O	MQQSPQRNCBFBSG-AKGZTFGVSA-N	No	-1.3	175.067	0
2796213	2-Ethylphenyl isothiocyanate			C9H9NS	CCC1=CC=CC=C1N=C=S	OVAFDUCMHLFDIG-UHFFFAOYSA-N	No	4.1	163.046	0
2737146	116754-80-4			C22H36O2	CC(CCCCCCCCCCCCC1=CC=CC=C1)CC(=O)O	GETJXADZUDOMNR-UHFFFAOYSA-N	No	8.4	332.272	0
2888378	2-(1,3-benzodioxol-5-yl)-3-(2-diethylaminoethyl)-1,2-dihydroquinazolin-4-one			C21H25N3O3	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC4=C(C=C3)OCO4	CFBSEYWQXPZASX-UHFFFAOYSA-N	No	3.3	367.19	0
2769347	AC1MCGVV			C4H12Si	CCCC[SiH3]	YXMVRBZGTJFMLH-UHFFFAOYSA-N	No	NA	88.071	0
2968610	AC1NX12I			C19H16ClFN4	CC1=C(C=C(C=C1)C2=CC(N3C(=NC=N3)N2)C4=C(C=CC=C4Cl)F)C	INABSEFWOIBJAV-UHFFFAOYSA-N	No	5.2	354.105	0
2772764	benzimidazol-2-yl(benzimidazol-2-ylmethoxy)methane			C16H14N4O	C1=CC=C2C(=C1)NC(=N2)COCC3=NC4=CC=CC=C4N3	ARJVRZCHBXVMAC-UHFFFAOYSA-N	No	2.3	278.117	0
2724526	UNII-JTB015Z4IE			C10H16O7	CCOC(=O)CC(CC(=O)OCC)(C(=O)O)O	FWIQGIQRNBVZEN-UHFFFAOYSA-N	No	-0.3	248.09	0
2824850	10131-48-3			C8H10N2O	CC1=NC(=C(C=C1)C(=O)N)C	MPQHBWNDIOJYNP-UHFFFAOYSA-N	No	0.5	150.079	0
2824011	1-(2,6-dimethylphenyl)-3-(pyridine-4-carbonylamino)thiourea			C15H16N4OS	CC1=C(C(=CC=C1)C)NC(=S)NNC(=O)C2=CC=NC=C2	YROIJMSKKWISEM-UHFFFAOYSA-N	No	2.4	300.104	0
2733141	2,2-Dimethyl-1,3-dioxan-5-one			C6H10O3	CC1(OCC(=O)CO1)C	ASFQDNDZFGFMMP-UHFFFAOYSA-N	No	0.3	130.063	0
2733226	74163-81-8			C10H11NO2	C1C(NCC2=CC=CC=C21)C(=O)O	BWKMGYQJPOAASG-VIFPVBQESA-N	No	-1.3	177.079	0
2733641	(R)-(-)-2-Chloromandelic acid			C8H7ClO3	C1=CC=C(C(=C1)C(C(=O)O)O)Cl	RWOLDZZTBNYTMS-SSDOTTSWSA-N	No	1.5	186.008	0
2844975	c-Myc Inhibitor			C12H11NOS2	CCC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2	SVXDHPADAXBMFB-UHFFFAOYSA-N	No	3.6	249.028	0
2764031	5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid			C9H5ClN2O2S2	C1=CC(=CC=C1SC2=C(N=NS2)C(=O)O)Cl	NDYKFFAREALEPX-UHFFFAOYSA-N	No	3.3	271.948	0
2733335	STREPTOZOTOCIN			C8H15N3O7	CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O	ZSJLQEPLLKMAKR-YDEIVXIUSA-N	No	-1.4	265.091	0
2750517	Phenethylazanium Chloride			C8H12ClN	C1=CC=C(C=C1)CC[NH3+].[Cl-]	SKHIBNDAFWIOPB-UHFFFAOYSA-N	Yes	NA	157.066	0
2734019	84366-81-4	D02011		C27H31N9Na2O15P2	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O.[Na+].[Na+]	XLRHXNIVIZZOON-WFUPGROFSA-L	Yes	NA	829.121	0
2725002	Quinacrine dihydrochloride dihydrate			C23H36Cl3N3O3	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.O.O.Cl.Cl	RZFNKJVCPDLQQA-UHFFFAOYSA-N	Yes	NA	507.182	0
2738130	50673-97-7			C27H44O2	CC(C)CCCC(C)C1CC(=O)C2=C3CCC4CC(CCC4(C3CCC12C)C)O	LINVVMHRTUSXHL-UHFFFAOYSA-N	No	7.1	400.334	0
2734411	24292-60-2			C21H26N7Na2O17P3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)([O-])[O-])O)O)O)C(=O)N.[Na+].[Na+]	WSDDJLMGYRLUKR-WUEGHLCSSA-L	Yes	NA	787.039	0
2733501	AMT hydrochloride			C5H11ClN2S	CC1CCN=C(S1)N.Cl	HVJCRMIQAMEJNM-UHFFFAOYSA-N	Yes	NA	166.033	0
2723919	29440-91-3			C11H18ClNO	CCC(CC1=CC(=C(C=C1)C)O)N.Cl	SOQVPIWPZBXBGG-UHFFFAOYSA-N	Yes	NA	215.108	0
2733513	18390-00-6			C13H17N2O2	CC1(C([N+](=C(N1[O])C2=CC=CC=C2)[O-])(C)C)C	DYUUGILMVYJEHY-UHFFFAOYSA-N	No	1.2	233.129	0
2913535	Trifluoperazine hydrochloride			C21H25ClF3N3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F.Cl	RIULCFSTKRDHBX-UHFFFAOYSA-N	Yes	NA	443.141	0
2723877	scopolamine			C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-PMFPHFEJSA-N	No	0.9	303.147	0
2724056	ROSE BENGAL			C20H2Cl4I4Na2O5	C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+]	UWBXIFCTIZXXLS-UHFFFAOYSA-L	Yes	NA	1017.46	0
2735172	Zinc phthalocyanine			C32H16N8Zn	C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Zn+2]	PODBBOVVOGJETB-UHFFFAOYSA-N	Yes	NA	576.079	0
2783270	174669-73-9			C5H5BFNO2	B(C1=C(N=CC=C1)F)(O)O	YUHZIUAREWNXJT-UHFFFAOYSA-N	No	NA	141.04	0
2762624	3,3'-Dipentyloxacarbocyanine iodide			C27H33IN2O2	CCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCC.[I-]	CDLMLYASVIQVPH-UHFFFAOYSA-M	Yes	NA	544.159	0
2733582	C16-d-Erythro-sphingosine			C34H67NO3	CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	YDNKGFDKKRUKPY-JHOUSYSJSA-N	No	12.9	537.512	0
2724350	6-MERCAPTOPURINE MONOHYDRATE	D00161		C5H6N4OS	C1=NC2=C(N1)C(=S)N=CN2.O	WFFQYWAAEWLHJC-UHFFFAOYSA-N	Yes	NA	170.026	0
2724335	Stachyose tetrahydrate			C24H50O25	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O.O.O.O	KUVZQLSUXDNGAW-QPIIYOCQSA-N	Yes	NA	738.264	0
2758844	Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate			C11H11FO3	CCOC(=O)CC(=O)C1=CC=C(C=C1)F	SJUXLKYJKQBZLM-UHFFFAOYSA-N	No	2	210.069	0
2733489	fumonisin b2	C19242		C34H59NO14	CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	UXDPXZQHTDAXOZ-STOIETHLSA-N	No	1.2	705.394	0
2734074	Triethylamine hydrobromide			C6H16BrN	CCN(CC)CC.Br	NRTLTGGGUQIRRT-UHFFFAOYSA-N	Yes	NA	181.047	0
2759362	Iobenguane sulfate			C8H12IN3O4S	C1=CC(=CC(=C1)I)CN=C(N)N.OS(=O)(=O)O	NMHJRGCKGFRFAQ-UHFFFAOYSA-N	Yes	NA	372.959	0
2734756	Dihydroquinine	D08267		C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-VOMFEXJBSA-N	No	3.1	326.199	0
2723604	01/08/2645			C15H23ClN4O3	CCOC(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1.Cl	HIXDELXKSSLIKB-YDALLXLXSA-N	Yes	NA	342.146	0
2737780	84806-27-9			C6H6FN3O4S	C1=C(C2=NON=C2C(=C1)S(=O)(=O)[O-])F.[NH4+]	JXLHNMVSKXFWAO-UHFFFAOYSA-N	Yes	NA	235.006	0
2724361	AFLATOXIN G1	C16755		C17H12O7	COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1	XWIYFDMXXLINPU-WNWIJWBNSA-N	No	1.8	328.058	0
2733503	carboxy-ptio			C14H17N2O4	CC1(C([N+](=C(N1[O])C2=CC=C(C=C2)C(=O)O)[O-])(C)C)C	KWNDLWPKCDMGTN-UHFFFAOYSA-N	No	0.8	277.119	0
2733497	Resiniferatoxin			C37H40O9	CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	DSDNAKHZNJAGHN-YOHYOAFPSA-N	No	4.5	628.267	0
2733784	35804-66-1			C20H28N2O7	C1CCC(CC1)N.C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O	YGIPNZMTCTUCAX-CYRSAHDMSA-N	Yes	NA	408.19	0
2723640	623-33-6			C4H10ClNO2	CCOC(=O)CN.Cl	TXTWXQXDMWILOF-UHFFFAOYSA-N	Yes	NA	139.04	0
2723695	7517-19-3			C7H16ClNO2	CC(C)CC(C(=O)OC)N.Cl	DODCBMODXGJOKD-RGMNGODLSA-N	Yes	NA	181.087	0
2724372	cinchonine	C06528		C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-FGVBSWQGSA-N	No	2.7	294.173	0
2756653	110475-31-5			C11H17ClN2	C1CN(CCN1)CC2=CC=CC=C2.Cl	HRSFWIYFGGDGQO-UHFFFAOYSA-N	Yes	NA	212.108	0
2775250	Mercury(II) trifluoromethanesulfonate			C2F6HgO6S2	C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Hg+2]	BPVYMDMPLCOQPJ-UHFFFAOYSA-L	Yes	NA	499.875	0
2737634	Aluminum trifluoromethanesulfonate			C3AlF9O9S3	C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Al+3]	FKOASGGZYSYPBI-UHFFFAOYSA-K	Yes	NA	473.838	0
2737135	Diphenyliodonium hexafluoroarsenate			C12H10AsF6I	C1=CC=C(C=C1)[I+]C2=CC=CC=C2.F[As-](F)(F)(F)(F)F	KFGZTBBPOZNSHA-UHFFFAOYSA-N	Yes	NA	469.895	0
2725048	Efaproxiral sodium	D03962		C20H22NNaO4	CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)[O-])C.[Na+]	SWDPIHPGORBMFR-UHFFFAOYSA-M	Yes	NA	363.145	0
2762693	138169-43-4			C20H17N5O6S2	CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC(=CC=C4)OCC(=O)O)C	APRZHQXAAWPYHS-UHFFFAOYSA-N	No	4.8	487.062	0
2734176	1-Butylpyridinium Hexafluorophosphate			C9H14F6NP	CCCC[N+]1=CC=CC=C1.F[P-](F)(F)(F)(F)F	CTMFVASPBJWPFC-UHFFFAOYSA-N	Yes	NA	281.077	0
2762650	8-azidoethidium			C21H18N5+	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=[N+]=[N-])N	IMFJTOBLMOJLDM-UHFFFAOYSA-O	No	5.8	340.156	1
2733208	18598-63-5	D01574		C4H10ClNO2S	COC(=O)C(CS)N.Cl	WHOHXJZQBJXAKL-DFWYDOINSA-N	Yes	NA	171.012	0
2777901	113443-50-8			C11H15NO4S	CC(C)(C)[N+](=CC1=CC=CC=C1S(=O)(=O)O)[O-]	UEDWDOQXHOTTRB-UHFFFAOYSA-N	No	0.6	257.072	0
2724118	6080-58-6	D04749		C6H13Li3O11	[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O	HXGWMCJZLNWEBC-UHFFFAOYSA-K	Yes	NA	282.094	0
2737391	1-(1-Naphthyl)piperazine hydrochloride			C14H17ClN2	C1CN(CCN1)C2=CC=CC3=CC=CC=C32.Cl	ZYVYPNZFOCZLEM-UHFFFAOYSA-N	Yes	NA	248.108	0
2724114	Vanadium oxyacetoacetonate			C10H14O5V	CC(=O)[CH-]C(=O)C.CC(=O)[CH-]C(=O)C.O=[V+2]	WVPMIMFMIGMEHW-UHFFFAOYSA-N	Yes	NA	265.028	0
2733260	1-Bromo-2,3-difluorobenzene			C6H3BrF2	C1=CC(=C(C(=C1)Br)F)F	RKWWASUTWAFKHA-UHFFFAOYSA-N	No	2.8	191.939	0
2742550	HC 067047			C26H28F3N3O2	CC1=C(C=C(N1CCCN2CCOCC2)C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F	NCZYSQOTAYFTNM-UHFFFAOYSA-N	No	4.4	471.213	0
2762619	73397-12-3			C16H7ClN2O4	C1=CC=C2C(=C1)C3=NC4=C(C=C(C=C4)[N+](=O)[O-])OC3=C(C2=O)Cl	ORQQSXRWRGYETD-UHFFFAOYSA-N	No	3.6	326.009	0
2850858	3-Phenylpropionylglycine			C11H14ClNO3	C1=CC=C(C=C1)C(=O)CCNCC(=O)O.Cl	OWFICUKLRVRHCX-UHFFFAOYSA-N	Yes	NA	243.066	0
2810830	SC79			C17H17ClN2O5	CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Cl)N	DXVKFBGVVRSOLI-UHFFFAOYSA-N	No	2.9	364.083	0
2733271	Sodium methanesulfinate			CH3NaO2S	CS(=O)[O-].[Na+]	LYPGDCWPTHTUDO-UHFFFAOYSA-M	Yes	NA	101.975	0
2793652	dicyclohexylamine hydrochloride			C12H24ClN	C1CCC(CC1)NC2CCCCC2.Cl	MNNMTFSPSVOWSF-UHFFFAOYSA-N	Yes	NA	217.16	0
2723639	Glycinamide hydrochloride			C2H7ClN2O	C(C(=O)N)N.Cl	WKNMKGVLOWGGOU-UHFFFAOYSA-N	Yes	NA	110.025	0
2723766	129-64-6			C9H8O3	C1C2C=CC1C3C2C(=O)OC3=O	KNDQHSIWLOJIGP-UMRXKNAASA-N	No	0.7	164.047	0
2724316	AC1MC4OB			C31H54NO2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC5(C4)N(C(CO5)(C)C)[O])C)C	ODDFHESUNMAHDN-LJGTUOGHSA-N	No	9.8	472.415	0
2843496	1027-14-1	D08641		C15H25ClN2O	CCN(CC)CC(=O)NC1=C(C=C(C=C1C)C)C.Cl	KOOGJYYOMPUGCW-UHFFFAOYSA-N	Yes	NA	284.166	0
2724875	O-METHYL-L-THREONINE			C5H11NO3	CC(C(C(=O)O)N)OC	FYCWLJLGIAUCCL-DMTCNVIQSA-N	No	-3.1	133.074	0
2802071	16758-34-2			C12H16O5S	C1=CC=C(C=C1)SC2C(C(C(C(O2)CO)O)O)O	OVLYAISOYPJBLU-IIRVCBMXSA-N	No	0.3	272.072	0
2723597	5468-37-1			C8H10ClNO	C1=CC=C(C=C1)C(=O)CN.Cl	CVXGFPPAIUELDV-UHFFFAOYSA-N	Yes	NA	171.045	0
2802894	LY 288513			C22H18BrN3O2	C1=CC=C(C=C1)C2C(N(NC2=O)C(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4	LMUQHXHWJWQXSD-PMACEKPBSA-N	No	4.2	435.058	0
2734979	100595-07-1			C12H13BrN2O3	CN1C2=CC(=C(C=C2N=C(C1=O)CBr)OC)OC	MAGGXASHVAMJCT-UHFFFAOYSA-N	No	1.6	312.011	0
2733782	28541-83-5			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-VMMWWAARSA-N	No	-0.8	338.1	0
2723618	C12H20O6			C12H20O6	CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C	KEJGAYKWRDILTF-DEMCRKGTSA-N	No	0	260.126	0
2784000	Diacetoneglucose			C12H20O6	CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C	KEJGAYKWRDILTF-PGQYJIMISA-N	No	0	260.126	0
3486373	AC1MR2S9			C41H72O9	CC(CCC(=O)O)CC(C)CC(C)C(=O)CC(=O)C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)O)O)O	OQWWWMDCZGMEFT-UHFFFAOYSA-N	No	6.8	708.518	0
3084050	AC1MJ1T9			C28H44N2O23	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)C)O)O	KIUKXJAPPMFGSW-DNGZLQJQSA-N	No	-7.4	776.233	0
3000506	(-)-Threo-Mefloquine			C17H16F6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	XEEQGYMUWCZPDN-IUODEOHRSA-N	No	3.6	378.117	0
3086686	342641-94-5			C22H27FN4O2	CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C	WINHZLLDWRZWRT-UHFFFAOYSA-N	No	2.6	398.212	0
3033019	(?)-Thiopental			C11H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC	IUJDSEJGGMCXSG-ZETCQYMHSA-N	No	2.9	242.109	0
3086506	FT-0687264			C19H18N6O5S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	KMIPKYQIOVAHOP-CXAGYDPISA-N	No	0.7	506.05	0
3001827	AC1MHDZD			C17H16N2O4S	CC1=CN(C(=O)NC1=S)C2C=CC(O2)COC(=O)C3=CC=CC=C3	HBJGNAVCDXTUHW-UONOGXRCSA-N	No	2	344.083	0
3044368	d-Primaquine			C15H21N3O	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	INDBQLZJXZLFIT-LLVKDONJSA-N	No	2.2	259.168	0
3036261	cystine			C6H12N2O4S2	C(C(C(=O)O)N)SSCC(C(=O)O)N	LEVWYRKDKASIDU-WUCPZUCCSA-N	No	-6.3	240.024	0
3014294	N-Vinylpyrrolidine			C6H11N	C=CN1CCCC1	UDJZTGMLYITLIQ-UHFFFAOYSA-N	No	1.5	97.089	0
3295594	AC1NXMJZ			C17H11Cl2FN4	C1=CC(=C(C(=C1)Cl)C2C=C(NC3=NC=NN23)C4=CC=C(C=C4)Cl)F	GMGBRDSJJKPBIJ-UHFFFAOYSA-N	No	5.1	360.034	0
3034366	aldehydo-D-glucosamine			C6H13NO5	C(C(C(C(C(C=O)N)O)O)O)O	FZHXIRIBWMQPQF-SLPGGIOYSA-N	No	-3.7	179.079	0
3032857	iodo tyrosine			C9H10INO3	C1=CC(=CC=C1CC(C(=O)O)NI)O	ZLVYMPOQNJTFSG-QMMMGPOBSA-N	No	-0.9	306.971	0
3086655	AC1MJ6KE		HMDB0015479	C19H22NO4S2+	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C	LERNTVKEWCAPOY-KYQOMENCSA-N	No	2.3	392.099	1
3034087	Kaurenoic acid			C20H30O2	CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O	NIKHGUQULKYIGE-SHAPNJEPSA-N	No	5.4	302.225	0
3013916	2,3,6-Trinitrophenol			C6H3N3O7	C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]	UPOHJPYGIYINKG-UHFFFAOYSA-N	No	1.7	228.997	0
3386234	2-amino-3-(4-hydroxyphenyl)propanal			C9H11NO2	C1=CC(=CC=C1CC(C=O)N)O	DXGAIOIQACHYRK-UHFFFAOYSA-N	No	0.5	165.079	0
3009428	AC1MHQ5H			C25H26Cl2O5S3	COC1=C(C=C(C=C1Cl)C(=CCCCC(=S)OC)C2=CC(=C(C(=C2)Cl)OC)C(=S)OC)C(=S)OC	IWWHDGHSHQDIDM-UHFFFAOYSA-N	No	7.6	572.032	0
3052774	Ranelic acid	D08467		C12H10N2O8S	C(C1=C(SC(=C1C#N)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O	DJSXNILVACEBLP-UHFFFAOYSA-N	No	0.3	342.016	0
3034747	139890-68-9			C25H28N2O12	CC(=O)OCOC(=O)CN(CC(=O)O)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)O	ZYOUCRHWAYJCPN-UHFFFAOYSA-N	No	2.5	548.164	0
3014370	O-Butylhydroxylamine			C4H11NO	CCCCON	WCVVIGQKJZLJDB-UHFFFAOYSA-N	No	0.6	89.084	0
3086685	(E)-N-Methyl-2-((3-(2-(pyridin-2-yl)vinyl)-1H-indazol-6-yl)thio)benzamide			C22H18N4OS	CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4	RITAVMQDGBJQJZ-UHFFFAOYSA-N	No	4.2	386.12	0
3034398	Benzidine, tetramethyl-			C16H20N2	CC1=C(C(=C(C(=C1C2=CC=C(C=C2)N)C)C)N)C	MREDQCDWPUJMJO-UHFFFAOYSA-N	No	3.6	240.163	0
3038485	61890-25-3			C13H14N2	C1=CC=C(C=C1)C(CC2=CC=CC=N2)N	FWUQWDCOOWEXRY-UHFFFAOYSA-N	No	1.7	198.116	0
3001460	AC1MHDS9			C42H57N5O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCCN4CCOCC4	ODNJQWHSAUCZAN-OWIVKRMQSA-N	No	5.7	759.421	0
3001467	AC1MHDSG			C41H62N6O9	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCCN3CCOCC3)O)NC(=O)OCCN4CCOCC4	DFCNTIRNMGHCOD-ZYADHFCISA-N	No	3.8	782.458	0
3033818	dolasetron			C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	UKTAZPQNNNJVKR-AKJUYKBHSA-N	No	3.4	324.147	0
3033521	pirarubicin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-YHKVCKOMSA-N	No	2.7	627.232	0
3013601	AC1MHY9B			C11H17F2N6O11P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(N)O)O)N=[N+]=[N-]	JYUXVXXZWSQKPF-XLPZGREQSA-N	No	-2.9	540.014	0
3081405	Phellodendrine	C17046		C20H24NO4+	C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC	RBBVPNQTBKHOEQ-KKSFZXQISA-O	No	2.6	342.171	1
3013608	AC1MHY9W			C17H20F2N5O12P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)OC3=CC=CC=C3)O)N=[N+]=[N-]	HLVVRMBYHCUJOG-BFHYXJOUSA-N	No	-0.3	617.029	0
3323161	PYRROLIDINE-2-CARBALDEHYDE			C5H9NO	C1CC(NC1)C=O	JIDDDPVQQUHACU-UHFFFAOYSA-N	No	-0.2	99.068	0
3247026	NA			C25H36O5	CC1=C(C(CCC1)(C)C)CCC(=CCCC2=CCC(OC2O)C3=CC(=O)OC3O)C	FGJIDQWRRLDGDB-UMBAGBCYSA-N	No	3.5	416.256	0
3028399	2-Furancarboximidamide			C5H6N2O	C1=COC(=C1)C(=N)N	FUVVSNUVSKUJAS-UHFFFAOYSA-N	No	0	110.048	0
3038521	13,14-Dihydro-15-keto-20-ethyl prostaglandin f2alpha			C22H38O5	CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)O)O)O	TVHAZVBUYQMHBC-MXEMCNAFSA-N	No	3.7	382.272	0
3036973	4,7-Diphenyl-1,10-phenanthrolinesulfonic acid			C24H16N2O3S	C1=CC=C(C=C1)C2=C3C=CC4=C(C3=NC=C2)N=C(C=C4C5=CC=CC=C5)S(=O)(=O)O	MTTXOJBNIMHBIN-UHFFFAOYSA-N	No	4.8	412.088	0
3046161	(R)-Mda			C10H13NO2	CC(CC1=CC2=C(C=C1)OCO2)N	NGBBVGZWCFBOGO-SSDOTTSWSA-N	No	1.6	179.095	0
3399255	AC1NXSJS			C17H11ClF2N4	C1=CC(=C(C(=C1)Cl)C2C=C(NC3=NC=NN23)C4=CC=C(C=C4)F)F	RVCRMXKVBCXYKO-UHFFFAOYSA-N	No	4.6	344.064	0
3036305	1-methyl-2-thiouracil			C5H6N2OS	CN1C=CC(=O)NC1=S	NHYBHTWIHXJICP-UHFFFAOYSA-N	No	-0.6	142.02	0
3246968	NA			C44H81NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	IIZPXYDJLKNOIY-HUESYALOSA-O	No	12.7	782.57	1
3086401	Quinagolide	D07217		C20H33N3O3S	CCCN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC	GDFGTRDCCWFXTG-ZIFCJYIRSA-N	No	3.1	395.224	0
3035454	bis(maltolato)oxovanadium(IV)			C12H10O7V	CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].O=[V+2]	XUOLEICXAPEOSI-UHFFFAOYSA-L	Yes	NA	316.987	0
3010943	3-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid			C6H4O5	C1=COC(=C(C1=O)O)C(=O)O	XZUDOWCTKOXYCZ-UHFFFAOYSA-N	No	0.3	156.006	0
3085218	Esmirtazapine			C17H19N3	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	RONZAEMNMFQXRA-MRXNPFEDSA-N	No	3.3	265.158	0
3025919	3-Pyridinecarboxylic acid, 6-((5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)thio)-			C21H25NO2S	CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)SC3=NC=C(C=C3)C(=O)O	PMHYUNDXKUCCIA-UHFFFAOYSA-N	No	6.3	355.161	0
3080838	N-Heptafluorobutyrylproline			C9H7ClF7NO2	C1CC(N(C1)C(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=O)Cl	VMVIOLQWKUPXMI-BYPYZUCNSA-N	No	3.3	329.005	0
3313324	AC1MO1YM			C20H24N2O2	COC1=CC2=CC(=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	SWUJZPBOVFEUQT-UHFFFAOYSA-N	No	2.9	324.184	0
3078466	H-LEU-PRO-PRO-OH			C16H27N3O4	CC(C)CC(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)N	DPURXCQCHSQPAN-AVGNSLFASA-N	No	-1.7	325.2	0
3015392	Benzoic acid, triiodo-			C7H3I3O2	C1=CC(=C(C(=C1C(=O)O)I)I)I	CUDQZSUUZBNXGX-UHFFFAOYSA-N	No	3.4	499.727	0
3034045	NA			C23H25N6O5S2+	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)O	YWKJNRNSJKEFMK-DYESRHJHSA-O	No	0.8	529.133	1
3032567	NA			C60H86O19	CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CC(CO5)O)C)C)O)C)OC6CC7C(C(CC8C(O7)CC=CCC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)C=CC(CO)O)O)O)(OC6C1)C	VYVRIXWNTVOIRD-WSRRPPDHSA-N	No	2.5	1110.576	0
3007984	Beauvericin			C45H57N3O9	CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C	GYSCAQFHASJXRS-FFCOJMSVSA-N	No	8.4	783.409	0
3009430	AC1MHQ5N			C25H28Cl2O4	CCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)C)C2=CC(=C(C(=C2)Cl)OC)C(=O)C	ZHQXADGUANSECR-UHFFFAOYSA-N	No	7.4	462.136	0
3002105	CHEMBL93822			C14H18BrN3S	C1CCC(=CC1)CCNC(=S)NC2=NC=C(C=C2)Br	DMUWBIHBABUYBI-UHFFFAOYSA-N	No	3.5	339.04	0
3000396	E-BPU-S			C20H20N2O2S2	CCC1=C(N(C(=S)NC1=O)COCC2=CC=CC=C2)SC3=CC=CC=C3	ALOGFDZIJYDRJL-UHFFFAOYSA-N	No	4.3	384.097	0
3153957	5-oxothiolane-3-carboxylic acid			C5H6O3S	C1C(CSC1=O)C(=O)O	QLISCFVTVRXTSW-UHFFFAOYSA-N	No	-0.1	146.004	0
3492020	Dimethyldecylphosphine oxide			C12H27OP	CCCCCCCCCCP(=O)(C)C	GSVLCKASFMVUSW-UHFFFAOYSA-N	No	3.9	218.18	0
3081579	Copper Histidine			C6H8CuN3O2+	C1=C(NC=N1)CC(C(=O)[O-])N.[Cu+2]	RNHVHXAWESRSDJ-NUBCRITNSA-M	Yes	NA	216.991	1
3018797	78984-88-0			C7H12O3	CC1(CC(=O)OC1CO)C	SDABEAVZPANNJV-UHFFFAOYSA-N	No	0.4	144.079	0
3083445	UNII-6ADD3H8MFZ			C38H64O49S7	COC1C(OC(C(C1OC)OC)OC2C(C(C(OC2C(=O)O)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O	AJBMORBNKXNZSF-COSHMZDQSA-N	No	-9.6	1528.056	0
3081355	SR 144528			C29H34ClN3O	CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)NC3C(C4CCC3(C4)C)(C)C)C5=CC(=C(C=C5)Cl)C	SUGVYNSRNKFXQM-XRHWURSXSA-N	No	7.4	475.239	0
3000518	Dihydroartemisinin			C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-ISOSDAIHSA-N	No	2.5	284.162	0
3001474	AC1MHDSN			C42H58N8O8S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)N(C)CC3=CC=CC=N3)O)O)NS(=O)(=O)N(C)CC4=CC=CC=N4	BFOOFWVAELCGMN-UNHORJANSA-N	No	3.4	866.382	0
3006315	143621-35-6			C7H9N5S	C1=CC(=C(N=C1)C=NNC(=S)N)N	XMYKNCNAZKMVQN-UHFFFAOYSA-N	No	-0.2	195.058	0
3086599	Cgs 21680			C23H29N7O6	CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O	PAOANWZGLPPROA-RQXXJAGISA-N	No	0.5	499.218	0
3025060	4-(Dimethylamino)-2-phenyl-2-(2-pyridyl)pentanamide			C18H23N3O	CC(CC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)N(C)C	BWNLUIXQIHPUGO-UHFFFAOYSA-N	No	2	297.184	0
3011075	AC1NX3XV			C16H16FN3O3	CN1CCN2C=C(C(=C2C1=O)O)C(=O)NCC3=CC=C(C=C3)F	GVDZUOZWUFBLLF-UHFFFAOYSA-N	No	1.2	317.118	0
3366095	diethoxy(oxo)azanium			C4H10NO3+	CCO[N+](=O)OCC	ATMXTPZWCQDVIE-UHFFFAOYSA-N	No	1.1	120.066	1
3084025	Aminoacetone hydrochloride			C3H8ClNO	CC(=O)CN.Cl	RUCLDQBBIJKQHO-UHFFFAOYSA-N	Yes	NA	109.029	0
3083311	Butanoic acid, 4-[bis(2-pyridinylmethyl)amino]-			C16H19N3O2	C1=CC=NC(=C1)CN(CCCC(=O)O)CC2=CC=CC=N2	MVROJFQJXXBWOZ-UHFFFAOYSA-N	No	-1.2	285.148	0
3009437	Methyl 6,6-bis(2,4-dimethoxyphenyl)hex-5-enoate			C23H28O6	COC1=CC(=C(C=C1)C(=CCCCC(=O)OC)C2=C(C=C(C=C2)OC)OC)OC	SXTJKCHWIZYPSB-UHFFFAOYSA-N	No	4.8	400.189	0
3086605	CP 63956			C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-VAROOZCXSA-N	No	4	748.509	0
3001340	AC1MHDP7			C45H42Cl2FN7O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl	JAMLBUCSAYXNDM-CICJTZRQSA-N	Yes	NA	833.266	0
3009658	AC1NX3T7			C11H19N5O6	C(CC(=O)C=[N+]=[N-])C(C(=O)O)N.C(CC(=O)N)C(C(=O)O)N	UKQCWVDNNVJNGB-RVZXSAGBSA-N	Yes	NA	317.134	0
3332882	1492-27-9			C17H34NO4+	CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	LZOSYCMHQXPBFU-UHFFFAOYSA-O	No	3.8	316.249	1
3004636	DIMETHYLSTILBESTROL	C14234		C16H16O2	CC(=C(C)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	XPINIPXARSNZDM-VAWYXSNFSA-N	No	4.7	240.115	0
3001462	AC1MHDSB			C41H56N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)N4CCN(CC4)C	MGATYTYGRGOEMV-KWKSCYRGSA-N	No	5.4	728.426	0
3001469	AC1MHDSI			C41H52N8O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)NCC3=CC=CC=N3)O)NC(=O)NCC4=CC=CC=N4	MLHXFUOHWXJTJH-ZYADHFCISA-N	No	4.3	736.406	0
3000555	Amikacin & Ciprofloxacin			C39H61FN8O16	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	ZLUYXUZUGOKXPI-XTHCGPPUSA-N	Yes	NA	916.419	0
3002052	NSC680411			C35H56N5O11P	CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2CCC(O2)COP(=O)(O)OC3CC(OC3CO)N4C=C(C(=O)NC4=O)C	AOIOGQFDIDKNEZ-IIYBCFIJSA-N	No	4.7	753.371	0
3017497	2-aminobenzene-1,4-diol	C14604		C6H7NO2	C1=CC(=C(C=C1O)N)O	SBXKRBZKPQBLOD-UHFFFAOYSA-N	No	0.8	125.048	0
3001464	AC1MHDSD			C42H52N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CN=CC=C3)O)O)NC(=O)OCC4=CN=CC=C4	ACUNRNHXDMKZIB-JPRYDEJLSA-N	No	4.7	768.385	0
3000605	nabam		HMDB0059917	C4H8N2S4	C(CNC(=S)S)NC(=S)S	AWYFNIZYMPNGAI-UHFFFAOYSA-N	No	1.2	211.957	0
3035034	68795-05-1			C20H32O3	CCCCCCCCC(CCC=CC=CC=CC=CC(=O)O)O	TYCYGLFFOSNBLU-UHFFFAOYSA-N	No	6.1	320.235	0
3048873	CTK2F4085			C20H32O5	CCCCCC(CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O)O	OBTVQKDILGZFPY-JZXOWHBKSA-N	No	2.7	352.225	0
3013605	AC1MHY9N			C11H15F2N8O11P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(N=[N+]=[N-])O)O)N=[N+]=[N-]	WZEWPGJYEFLFFD-XLPZGREQSA-N	No	-0.9	566.004	0
3450503	N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid			C12H21N3O6	C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N	KRGPXXHMOXVMMM-UHFFFAOYSA-N	No	-8.2	303.143	0
3011689	CHEMBL422992			C16H14O8	C1=CC(=C(C=C1C(C(C2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)O)O	UMAASMUXEBOCLH-UHFFFAOYSA-N	No	1.2	334.069	0
3083506	NA			C66H126N2O19P2	CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC(CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OCCCCCCCCCC	BPSMYQFMCXXNPC-LPHYOEGFSA-N	No	15.4	1312.843	0
3000593	Sparfloxacin & Pyrazinamide & Kanamycin			C42H63F2N11O15	CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F.C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N.C1=CN=C(C=N1)C(=O)N	AYHBCPYRXMPCMZ-DRJPZDRJSA-N	Yes	NA	999.447	0
3035443	GEA 3162			C7H4Cl2N4O	C1=CC(=C(C=C1[N+]2=NOC(=N)[N-]2)Cl)Cl	VXGYFEOSZYEJBK-UHFFFAOYSA-N	No	3.4	229.976	0
3246880	5(S),6(S)-DiHETE			C20H32O4	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)O	UVZBUUTTYHTDRR-OALUTQOASA-N	No	4.3	336.23	0
3082402	Butaphosphone			C7H18NO3P	CCCCNC(C)(C)P(=O)(O)O	VNEJPLLPMHBPNK-UHFFFAOYSA-N	No	-2.3	195.102	0
3006171	CTK4J1981			C22H18N6	CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N	YIBOMRUWOWDFLG-UHFFFAOYSA-N	No	4.5	366.159	0
3000237	9-Cl-Tibo			C16H20ClN3S	CC1CN2C3=C(C=C(C=C3CN1CC=C(C)C)Cl)NC2=S	RCSLUNOLLUVOOG-NSHDSACASA-N	No	3.5	321.107	0
3001457	AC1MHDS6			C42H51N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC=CC=C4	LKQORAXEDLHQBM-LQWITFIISA-N	No	6.4	737.379	0
3038506	OPC-51803			C26H32ClN3O2	CC(C)NC(=O)CC1CCCN(C2=CC=CC=C12)C(=O)C3=C(C=C(C=C3)N4CCCC4)Cl	INGXCNVWWKKWOO-LJQANCHMSA-N	No	4.8	453.218	0
3036737	FT-0641150			C13H12O9	C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O	SWGKAHCIOQPKFW-GHMZBOCLSA-N	No	0.1	312.048	0
3246605	UNII-05VP796JC6			C20H22N2S	C1CN2CCC1C(C2)CN3C4=CC=CC=C4SC5=CC=CC=C53	HOKDBMAJZXIPGC-MRXNPFEDSA-N	No	4.6	322.15	0
3325080	3-(2-diethylaminoethyl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one			C20H24FN3O	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)F	JQYNVBKMHQFVBC-UHFFFAOYSA-N	No	3.6	341.19	0
3001560	UC-83			C17H18ClNOS2	CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)SCC=C(C)C	GEMJUSLNDCUQRN-UHFFFAOYSA-N	No	5.5	351.052	0
3009427	AC1MHQ5E			C25H28Cl2O4S2	CCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=S)OC)C2=CC(=C(C(=C2)Cl)OC)C(=S)OC	KWYZMIPZOJJSCY-UHFFFAOYSA-N	No	9	526.081	0
3013617	AC1MHYAE			C54H74N10O10S2	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)C(CS)NC(=O)CCONC(=O)CCCCC6C7C(CS6)NC(=O)N7	IKXSVBJSLDOEKW-CTDCZJGQSA-N	No	4.3	1086.503	0
3000392	E-EPU-S			C15H18N2O2S2	CCC1=C(N(C(=S)NC1=O)COCC)SC2=CC=CC=C2	HAPGQEOFYIIJAE-UHFFFAOYSA-N	No	3.2	322.081	0
3001471	AC1MHDSK			C44H56N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)CCC3=CN=CC=C3)O)O)NC(=O)CCC4=CN=CC=C4	SMFGUWLVDOUAEO-ZZDDQDSOSA-N	No	4.7	764.426	0
3082079	DL-Hexanoylcarnitine			C13H26NO4+	CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	VVPRQWTYSNDTEA-UHFFFAOYSA-O	No	1.6	260.186	1
3250507	4-(4-chlorophenyl)-1,3-thiazole			C9H6ClNS	C1=CC(=CC=C1C2=CSC=N2)Cl	NHPGTSMKZRIWCJ-UHFFFAOYSA-N	No	3.2	194.991	0
3080643	HPOS			C21H34O5S	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C	MENQCIVHHONJLU-FZCSVUEKSA-N	No	4.5	398.213	0
3096036	4-Thiazolidinone, 5-[(2,4-dihydroxyphenyl)methylene]-2-thioxo-			C10H7NO3S2	C1=CC(=C(C=C1O)O)C=C2C(=O)NC(=S)S2	GZGFGVYXIOPNPH-UHFFFAOYSA-N	No	2.1	252.987	0
3016708	51933-03-0			C5H4N4O3	C1=NC2=C(N1O)NC(=O)NC2=O	XCUFSJHXJZGVRT-UHFFFAOYSA-N	No	-0.7	168.028	0
3108374	(-)-nuciferine			C19H21NO2	CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC	ORJVQPIHKOARKV-UHFFFAOYSA-N	No	3.4	295.157	0
3036780	Asenapine			C17H16ClNO	CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24	VSWBSWWIRNCQIJ-GJZGRUSLSA-N	No	3.8	285.092	0
3013602	AC1MHY9E			C12H19F2N6O11P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(NC)O)O)N=[N+]=[N-]	DVRFEBYFHSWGMI-DJLDLDEBSA-N	No	-2.4	554.029	0
3013603	AC1MHY9H			C13H21F2N6O11P3	CCNP(=O)(C(F)(F)P(=O)(O)OP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])O	PQCSXQJKAVCPMA-IVZWLZJFSA-N	No	-2	568.045	0
3072516	Undecanoyl carnitine			C18H35NO4	CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	FPUYBGZEWPJSDX-UHFFFAOYSA-N	No	5	329.257	0
3020013	2-Ethyl-3-hydroxy-4H-pyran-4-thione			C7H8O2S	CCC1=C(C(=S)C=CO1)O	AKZKYXGJTDNWLR-UHFFFAOYSA-N	No	1.4	156.025	0
3080555	SCHEMBL2402674			C18H32O3	CCCCCC1C(O1)CC=CCCCCCCCC(=O)O	CCPPLLJZDQAOHD-SJORKVTESA-N	No	5.6	296.235	0
3389389	2-Pyrrolidinecarbonyl chloride, 1-(trifluoroacetyl)-			C7H7ClF3NO2	C1CC(N(C1)C(=O)C(F)(F)F)C(=O)Cl	NUOYJPPISCCYDH-UHFFFAOYSA-N	No	1.4	229.012	0
3009423	AC1MHQ52			C31H40O8	CCCOC1=C(C=C(C=C1C)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C)OCCC)C(=O)OC)C(=O)OC	XNOMUVHNQWNESS-UHFFFAOYSA-N	No	7.1	540.272	0
3000238	CHEMBL86861			C10H12N2O3S	CC1=CN(C(=O)NC1=S)C2C=CC(O2)CO	AMSFVDRQDYZGRS-JGVFFNPUSA-N	No	-0.2	240.057	0
3009912	AC1MHR74			C19H20FN3O4	COC1=C2C(=CC(=C1N3CC4C(C3)C4N)F)C(=O)C(=CN2C5CC5)C(=O)O	OUTIFRCKIKQUHZ-BVUQATHDSA-N	No	-0.4	373.144	0
3036959	Des-MP			C18H21O5P	CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)O	RBNWMSXZPICYAL-ISLYRVAYSA-N	No	3.8	348.113	0
3246882	5,9,11,14-Eicosatetraenoicacid, 8-hydroxy-, (5Z,8R,9E,11Z,14Z)-			C20H32O3	CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O	NLUNAYAEIJYXRB-IBGZPJMESA-N	No	5.2	320.235	0
3001473	AC1MHDSM			C42H58N8O8S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)N(C)CC3=CC=CC=N3)O)O)NS(=O)(=O)N(C)CC4=CC=CC=N4	BFOOFWVAELCGMN-BYAJYZPISA-N	No	3.4	866.382	0
3375569	Octane, 2-ethoxy-			C10H22O	CCCCCCC(C)OCC	CRZJGWUGCYCOQX-UHFFFAOYSA-N	No	3.8	158.167	0
3006656	AC1MHKR3			C21H37N5O9	CC(C)CC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)N	JBFQOLHAGBKPTP-AJNGGQMLSA-N	No	-6.3	503.259	0
3081772	3-Hydroxy-10,11-dihydroquinidine			C20H28N2O7S	CCC1(CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O)O.OS(=O)(=O)O	MMCFRFNECGZXQH-APFZWMIBSA-N	Yes	NA	440.162	0
3277600	SB 204741			C14H14N4OS	CC1=NSC(=C1)NC(=O)NC2=CC3=C(C=C2)N(C=C3)C	USFUFHFQWXDVMH-UHFFFAOYSA-N	No	2.4	286.089	0
3290003	AC1MMQCW			C23H23BrO2	CC1=CC(=C(C(=C1)C)C2(CC(C2)C(=O)C3=CC4=C(O3)C=CC(=C4)Br)C)C	WFXGKDNCGLATJE-UHFFFAOYSA-N	No	6.9	410.088	0
3001339	Levofloxacin & Amikacin			C40H63FN8O17	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	VBKSKAZVNUTMKO-UJQZAODSSA-N	Yes	NA	946.43	0
3001466	AC1MHDSF			C42H52N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=NC=C3)O)O)NC(=O)OCC4=CC=NC=C4	TZYOFBHYLHBTFK-JPRYDEJLSA-N	No	4.7	768.385	0
3009429	AC1MHQ5K			C25H26Cl2O6S2	COC1=C(C=C(C=C1Cl)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)SC)C(=O)SC	YLSOYKKCZWGOAL-UHFFFAOYSA-N	No	6.9	556.055	0
3014625	1,3-Dichloro-2,4-dinitrobenzene			C6H2Cl2N2O4	C1=CC(=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])Cl	CPKWWONSNNHLAN-UHFFFAOYSA-N	No	2.8	235.939	0
3013614	AC1MHYA5			C17H20F2N5O11P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C(F)(F)P(=O)(O)OP(=O)(C3=CC=CC=C3)O)O)N=[N+]=[N-]	CQKNHPVWQMVNPV-BFHYXJOUSA-N	No	-0.6	601.034	0
3037069	NA			C16H20Cl2N2O	CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)Cl)C=NOC	NRLIFEGHTNUYFL-VPWBDBDCSA-N	No	4.1	326.095	0
3262261	73500-82-0			C13H8ClNO	C1=CC=C2C(=C1)C3=CC=CC=C3N2C(=O)Cl	RCENRFKQKSIRLA-UHFFFAOYSA-N	No	4.3	229.029	0
3009422	AC1MHQ4Z			C29H36O8	CCOC1=C(C=C(C=C1C)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C)OCC)C(=O)OC)C(=O)OC	MSHUDFBCZUALIT-UHFFFAOYSA-N	No	6	512.241	0
3025889	NA			C23H28O2S	CC1=CC2=C(C=C1C(=CC3=CC=C(S3)C(=O)O)C)C(CCC2(C)C)(C)C	QPAMXNZWXFZISY-UHFFFAOYSA-N	No	7.9	368.181	0
3014965	CTK0E1752			C16H30O3	C(CCCC=CCCCCCCO)CCCC(=O)O	RPQJFAIEPUKQHK-UHFFFAOYSA-N	No	4.6	270.219	0
3070748	Acetamide, N-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (S)-			C27H31N5O4S	C1CCN(CC1)C(=O)C(CC2=CC=C(C=C2)C(=N)N)NC(=O)CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3	XXTWZTPVNIYSJZ-DEOSSOPVSA-N	No	2.8	521.21	0
3015207	Naphthalenedisulfonic acid			C10H8O6S2	C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)S(=O)(=O)O	YZMHQCWXYHARLS-UHFFFAOYSA-N	No	0.7	287.976	0
3081318	NA			C23H27N5O2	CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)C(=CCCCC(=O)O)C2=CN=CC=C2	XUTLOCQNGLJNSA-UHFFFAOYSA-N	No	4.2	405.216	0
3032341	Thioformanilide			C7H7NS	C1=CC=C(C=C1)NC=S	UNRRVOATHRPYDX-UHFFFAOYSA-N	No	1.7	137.03	0
3141734	MLS000526274			C20H24FN3O	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC=CC=C3F	DXZQQEGAZYMJPN-UHFFFAOYSA-N	No	3.6	341.19	0
3009424	AC1MHQ55			C31H40O8	CCOC1=C(C=C(C=C1C)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C)OCC)C(=O)OCC)C(=O)OCC	WZQQMQDKXQFVKS-UHFFFAOYSA-N	No	6.7	540.272	0
3467177	DH 97			C22H26N2O	CCCCC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3	HDOIPCLEKCEANF-UHFFFAOYSA-N	No	4.9	334.205	0
3001456	AC1MHDS5			C42H51N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=N3)O)NC(=O)OCC4=CC=CC=C4	CHVOQDVIZSPWFZ-LQWITFIISA-N	No	6.5	737.379	0
3082496	38975-44-9			C12H16N4O4	CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)O	JDMFPLGXRUJOTC-UHFFFAOYSA-N	No	0.1	280.117	0
3000539	AC1MHD7W			C57H91F2N5O16	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F	NDOLHNQKAZIYLX-IPXAXSEUSA-N	Yes	NA	1139.643	0
3008857	Nelfinavir derv.			C33H47N3O5S	CC1=C(C=CC(=C1OC)O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O	WKPGTTSEBIEZAT-HKWSIXNMSA-N	No	5.6	597.324	0
3013607	AC1MHY9T			C12H18F2N5O12P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)OC)O)N=[N+]=[N-]	OAZBNQRCWKRTFB-DJLDLDEBSA-N	No	-2.1	555.013	0
3011140	Ara-A & EHNA			C24H36N10O5	CCCCCCC(C(C)O)N1C=NC2=C1N=CN=C2N.C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	XECIEUBDNSHWOT-VZDJSPGISA-N	Yes	NA	544.287	0
3009436	Methyl 6,6-bis(3,4-dimethoxyphenyl)hex-5-enoate			C23H28O6	COC1=C(C=C(C=C1)C(=CCCCC(=O)OC)C2=CC(=C(C=C2)OC)OC)OC	DCDRRBGQBNPBMZ-UHFFFAOYSA-N	No	4.8	400.189	0
3015513	30784-30-6			C15H24O	CCCCCCC(C)(C)C1=CC=C(C=C1)O	IJWXCYSPVNCDMA-UHFFFAOYSA-N	No	5.9	220.183	0
3009914	AC1MHR7A			C22H18F3N3O4	COC1=C2C(=CC(=C1N3CC4C(C3)C4N)F)C(=O)C(=CN2C5=C(C=C(C=C5)F)F)C(=O)O	ISXZCLGYOPMIEO-GTKHYJCHSA-N	No	0.8	445.125	0
3009426	AC1MHQ5B			C25H28Br2O7	COCCCCC=C(C1=CC(=C(C(=C1)Br)OC)C(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC	LVQCNHRSWCQJOZ-UHFFFAOYSA-N	No	6.3	600.018	0
3001561	UC-284			C17H18ClNS3	CC1=C(C=CS1)C(=S)NC2=CC(=C(C=C2)Cl)SCC=C(C)C	MAAJDIOVKVKEBO-UHFFFAOYSA-N	No	6.1	367.029	0
3001463	AC1MHDSC			C42H52N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CN=CC=C3)O)O)NC(=O)OCC4=CN=CC=C4	ACUNRNHXDMKZIB-RHIIWVEJSA-N	No	4.7	768.385	0
3331970	4-aminopyrrolidine-2,4-dicarboxylic acid			C6H10N2O4	C1C(NCC1(C(=O)O)N)C(=O)O	XZFMJVJDSYRWDQ-UHFFFAOYSA-N	No	-6.5	174.064	0
3000554	Amikacin & Ethambutol			C32H67N7O15	CCC(CO)NCCNC(CC)CO.C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	TYIQGQZNEJQCMI-XTHCGPPUSA-N	Yes	NA	789.47	0
3014186	2-(Aminooxy)ethanol			C2H7NO2	C(CON)O	WWWTWPXKLJTKPM-UHFFFAOYSA-N	No	-1.4	77.048	0
3080699	5-nitrososalicylic acid			C7H5NO4	C1=CC(=C(C=C1N=O)C(=O)O)O	UNQLIDLZZNHURS-UHFFFAOYSA-N	No	1.9	167.022	0
3035658	134717-73-0			C7H6N4O2S	C1=CSC=C1C2=NN=NN2CC(=O)O	DDVAZOPRCKAYOV-UHFFFAOYSA-N	No	0.6	210.021	0
3003204	AC1MHERO			C3H7NO2	C(C(C=O)N)O	UXPVGJOKPUABJV-GSVOUGTGSA-N	No	-1.8	89.048	0
3055076	UNII-ES3TWM82E8			C17H27N3O4S	CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC	NTJOBXMMWNYJFB-LBPRGKRZSA-N	No	1.5	369.172	0
3009431	6,6-Bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol			C22H26Cl2O5	COC1=C(C=C(C=C1Cl)C(=CCCCCO)C2=CC(=C(C(=C2)Cl)OC)CO)CO	PXZHTCYJOQKMEH-UHFFFAOYSA-N	No	4.2	440.116	0
3005517	1H-Imidazole, 4,5-dihydro-2-[4-[5-(4-methoxyphenyl)-2-furanyl]phenyl]-			C20H18N2O2	COC1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C4=NCCN4	XGHGQUFNSROKMB-UHFFFAOYSA-N	No	3.2	318.137	0
3001472	AC1MHDSL			C43H56N8O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)NC(=O)N(C)CC4=CC=CC=N4	AKXKYLPFDJOWHT-ZQWQDMLBSA-N	No	4.6	764.437	0
3009421	3is9			C27H26N2O8	COC1=C(C=C(C=C1C#N)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C#N)OC)C(=O)OC)C(=O)OC	KTXLKUASBPHAEE-UHFFFAOYSA-N	No	4	506.169	0
3000594	Sparfloxacin & Pyrazinamide & Streptomycin			C45H66F2N14O16	CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.C1=CN=C(C=N1)C(=O)N	DAXHFBZBTGYRNY-OXSDYKACSA-N	Yes	NA	1096.475	0
3359346	4-stilbenemethanol			C15H14O	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)CO	ARFYUEZWYRMBSO-UHFFFAOYSA-N	No	3.9	210.104	0
3001465	AC1MHDSE			C42H52N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=NC=C3)O)O)NC(=O)OCC4=CC=NC=C4	TZYOFBHYLHBTFK-AEKIIXOMSA-N	No	4.7	768.385	0
3001458	AC1MHDS7			C42H51N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=NC=C3)O)NC(=O)OCC4=CC=CC=C4	DSDWCXRXVMLBOA-LQWITFIISA-N	No	6.4	737.379	0
3000544	Clarithromycin & Ethambutol & Ciprofloxacin			C65H111FN6O18	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CCC(CO)NCCNC(CC)CO.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	LQUGONKPDKLTIA-YJTJKHGESA-N	Yes	NA	1282.794	0
3028220	1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorododecane			C12H13F13	CCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	UXOMJEKWJPXIKA-UHFFFAOYSA-N	No	7.6	404.081	0
3013616	AC1MHYAB			C46H64N8O8S	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)C(CS)NC(=O)CCCCON	XBYYPATWOPNJDU-ZWHJQTMSSA-N	No	4.2	888.457	0
3009913	AC1MHR77			C20H22FN3O4	COC1=C2C(=CC(=C1N3CC4C(C3)C4CN)F)C(=O)C(=CN2C5CC5)C(=O)O	KLNSAQFQTTZICD-YHWZYXNKSA-N	No	-0.2	387.159	0
3010599	3-(n-Butylthio)-2-(2,4-dichlorophenyl)-1-(imidazol-1-yl)-2-propanol			C16H20Cl2N2OS	CCCCSCC(CN1C=CN=C1)(C2=C(C=C(C=C2)Cl)Cl)O	YIPZNAPQHCWVBO-UHFFFAOYSA-N	No	3.8	358.067	0
3082385	Pregnane-3,17,20-triol			C21H36O3	CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O	SCPADBBISMMJAW-JDIROBOTSA-N	No	3.8	336.266	0
3015554	CTK4G6819			C20H41NO	CCCCCCCCC=CCCCCCCCCNCCO	ZMOMBHNITWAALH-UHFFFAOYSA-N	No	7	311.319	0
3011141	AC1MHTJ4			C35H48N8O10S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N.C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	YWAGLHCNMAOPLN-CTMJSHQGSA-N	Yes	NA	772.321	0
3020270	AC1MI9BI			C8H8ClNO4S	CC(=O)NC1=C(C=C(C=C1)Cl)S(=O)(=O)O	GMUKKLAKFURIIX-UHFFFAOYSA-N	No	1	248.986	0
3000527	Clarithromycin & Amikacin			C60H112N6O26	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	RJYGKMNMZOKIRR-REZBSLIKSA-N	Yes	NA	1332.763	0
3013613	AC1MHYA2			C12H18F2N5O11P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C(F)(F)P(=O)(O)OP(=O)(C)O)O)N=[N+]=[N-]	IIBUPCCUEQEFOK-DJLDLDEBSA-N	No	-2.1	539.018	0
3458800	5-(4-chlorophenyl)-7-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine			C17H13Cl3N4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)Cl)C4=CC=C(C=C4)Cl	BPLPKAQRJGFVIQ-UHFFFAOYSA-N	No	5.5	378.021	0
3013606	AC1MHY9Q			C11H15F3N5O11P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)F)O)N=[N+]=[N-]	OQNSCJZAYWOTBU-XLPZGREQSA-N	No	-1.6	542.993	0
3009425	AC1MHQ58			C35H48O8	CCCOC1=C(C=C(C=C1C)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C)OCCC)C(=O)OCCC)C(=O)OCCC	KHWXQIIVXIJOCH-UHFFFAOYSA-N	No	8.8	596.335	0
3009433	AC1MHQ5W			C30H34Br2O10	COC1=C(C=C(C=C1Br)C(=C(CCCC(=O)OC)CCCC(=O)OC)C2=CC(=C(C(=C2)Br)OC)C(=O)OC)C(=O)OC	MZVMWWAHHNHXJP-UHFFFAOYSA-N	No	6.6	714.05	0
3009915	AC1MHR7D			C23H20F3N3O4	COC1=C2C(=CC(=C1N3CC4C(C3)C4CN)F)C(=O)C(=CN2C5=C(C=C(C=C5)F)F)C(=O)O	DYIMECGKYMNBCE-AGUYFDCRSA-N	No	1	459.141	0
3002295	DLFXVTRFUJVREQ-UHFFFAOYSA-N			C10H11ClN4OS	CC(=O)NC1=C(C=C(C=C1)C=NNC(=S)N)Cl	DLFXVTRFUJVREQ-UHFFFAOYSA-N	No	0.8	270.034	0
3016433	Sebacaldehyde			C10H18O2	C(CCCCC=O)CCCC=O	ZNWNWEHQFXOPGK-UHFFFAOYSA-N	No	2	170.131	0
3035700	Suberoylbisphosphonic acid			C8H16O8P2	C(CCCC(=O)P(=O)(O)O)CCC(=O)P(=O)(O)O	RBVHWVVIUIZZTM-UHFFFAOYSA-N	No	-2.2	302.032	0
3035890	2-Dehydrosparteine			C15H24N2	C1CCN2CC3CC(C2C1)CN4C3CCC=C4	BWKNRAAXVUYXAH-XQLPTFJDSA-N	No	2.7	232.194	0
3009432	1-chloro-5-[1-[3-chloro-4-methoxy-5-(methoxymethyl)phenyl]-6-methoxyhex-1-enyl]-2-methoxy-3-(methoxymethyl)benzene			C25H32Cl2O5	COCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)COC)C2=CC(=C(C(=C2)Cl)OC)COC	HCEPQVVZEUZILC-UHFFFAOYSA-N	No	5.8	482.163	0
3001459	AC1MHDS8			C43H59N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4CCCCN4C	NPNDZQKGYRYMJV-BOIYZQOUSA-N	No	7	757.441	0
3040509	AC1MI96K			C19H18N2O3	CC(=O)CCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O	PVAFZFYWGYPVKB-UHFFFAOYSA-N	No	2.9	322.132	0
3084313	beta-dihydroergocryptine			C32H43N5O5	CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	SBFXHXZNBNFPHV-CROXOCCCSA-N	No	3.1	577.326	0
3163246	672285-91-5			C8H16N2O2	CCN1CCN(CC1)CC(=O)O	WUEHSFSWKSCHCK-UHFFFAOYSA-N	No	-2.2	172.121	0
3001461	AC1MHDSA			C42H57N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCCN4CCCC4	BLWYYWZWPNQLTF-OWIVKRMQSA-N	No	6.5	743.426	0
3001468	AC1MHDSH			C42H64N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)CCN3CCOCC3)O)O)NC(=O)CCN4CCOCC4	YYSVJBQFZVALJK-PVDPUWTDSA-N	No	2.3	780.479	0
3001475	AC1MHDSO			C43H59N5O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4CCCN(C4)C	HJSMZUZGWGAPBK-BOIYZQOUSA-N	No	6.8	757.441	0
3000448	glucosyl thiol			C6H12O5S	C(C1C(C(C(C(O1)S)O)O)O)O	JUSMHIGDXPKSID-GASJEMHNSA-N	No	-1.6	196.041	0
3014579	1-Phenyl-2-(methylthio)ethanol			C9H12OS	CSCC(C1=CC=CC=C1)O	IBAHCMMJUMZGSF-UHFFFAOYSA-N	No	1.7	168.061	0
3085412	acetyl butyrate			C6H10O3	CCCC(=O)OC(=O)C	BVQHHUQLZPXYAQ-UHFFFAOYSA-N	No	0.7	130.063	0
3001470	AC1MHDSJ			C43H54N6O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)CCC3=CN=CC=C3)O)NC(=O)CCC4=CN=CC=C4	GNWFJDOLNNDUDU-KEAHXZLPSA-N	No	5.3	734.416	0
3329932	3,5-Dinitrobenzohydrazide			C7H6N4O5	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NN	IJVPILVRNBBRSO-UHFFFAOYSA-N	No	0.1	226.034	0
3310889	4-Nitrophenylhydrazine			C6H7N3O2	C1=CC(=CC=C1NN)[N+](=O)[O-]	KMVPXBDOWDXXEN-UHFFFAOYSA-N	No	1.4	153.054	0
3001497	Geraniin	C10230		C41H28O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	JQQBXPCJFAKSPG-SVYIMCMUSA-N	No	-0.6	952.082	0
3028409	5-[(3-hydroxyphenyl)methyl]oxolan-2-one			C11H12O3	C1CC(=O)OC1CC2=CC(=CC=C2)O	VYWFHBSBNKNWSB-UHFFFAOYSA-N	No	1.8	192.079	0
3014297	1-hydroxy-2,2,5,5-tetramethylpyrrolidine			C8H17NO	CC1(CCC(N1O)(C)C)C	FDFVVBKRHGRRFY-UHFFFAOYSA-N	No	1	143.131	0
3013604	AC1MHY9K			C17H21F2N6O11P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(NC3=CC=CC=C3)O)O)N=[N+]=[N-]	OCGNZERFYLHSJC-BFHYXJOUSA-N	No	0.3	616.045	0
3044915	BRN 2949525			C14H14NO4PS	CCOP(=S)(C1=CC=CC=C1)OC2=CC=CC(=C2)[N+](=O)[O-]	WWMLRPWGWCHKHU-UHFFFAOYSA-N	No	4.4	323.038	0
3083586	Pongapin			C19H12O6	COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5	IGFBIJDAWSAJIF-UHFFFAOYSA-N	No	3.6	336.063	0
3000516	(+)-Threo-Mefloquine			C17H16F6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	XEEQGYMUWCZPDN-WFASDCNBSA-N	No	3.6	378.117	0
3032482	Ecdysterone			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-QUOJMMGDSA-N	No	0.5	480.309	0
3037122	Diltiazem malate	D03830		C26H32N2O9S	CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.C(C(C(=O)O)O)C(=O)O	IUSFTUWHKCSCDY-QTKZZPNDSA-N	Yes	NA	548.183	0
3037556	aldehydo-D-galactose	C01582		C6H12O6	C(C(C(C(C(C=O)O)O)O)O)O	GZCGUPFRVQAUEE-KCDKBNATSA-N	No	-2.9	180.063	0
3021749	BRN 4733329			C10H19NO2S	CC(C)(C(=O)O)SCN1CCCCC1	NEHWDLUEJCEYRF-UHFFFAOYSA-N	No	-0.2	217.114	0
3033832	50-41-9	C08161		C32H36ClNO8	CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	PYTMYKVIJXPNBD-OQKDUQJOSA-N	Yes	NA	597.213	0
3447505	Substance P			C63H98N18O13S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N	ADNPLDHMAVUMIW-UHFFFAOYSA-N	No	-2.3	1346.728	0
3478439	ICI 182,780			C32H47F5O3S	CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F	VWUXBMIQPBEWFH-UHFFFAOYSA-N	No	9.2	606.317	0
3034797	Tyrphostin 47			C10H8N2O2S	C1=CC(=C(C=C1C=C(C#N)C(=S)N)O)O	ZGHQGWOETPXKLY-UHFFFAOYSA-N	No	1	220.031	0
3018235	Calcium 2-oxoglutarate			C5H4CaO5	C(CC(=O)[O-])C(=O)C(=O)[O-].[Ca+2]	LADYPAWUSNPKJF-UHFFFAOYSA-L	Yes	NA	183.968	0
3036154	alpha-Galactosylceramide			C50H99NO9	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O	VQFKFAKEUMHBLV-VDYNBUGPSA-N	No	16	857.732	0
3047802	Omeprazole magnesium			C34H38MgN6O6S2+2	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC.[Mg+2]	ZAUIQBMEUIXDRJ-UHFFFAOYSA-N	Yes	NA	714.214	2
3086172	alpha-cypermethrin	C18715		C22H19Cl2NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	KAATUXNTWXVJKI-WSTZPKSXSA-N	No	6	415.074	0
3034814	UNII-OK43YC00I7			C23H32N2O3	CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4	JQYLIGHHVGCTPR-LYRPIDSHSA-N	No	3.1	384.241	0
3084405	Stea 16			C15H29NO5	CCC(C(=O)O)C1(CCCCC1)O.C[N+](C)(C)CC(=O)[O-]	IZDWFXDNLQBVBJ-UHFFFAOYSA-N	Yes	NA	303.205	0
3042039	Gumbaral			C29H42N6O19S5	CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.OS(=O)(=O)O.OS(=O)(=O)[O-]	USWRTUGBVMKBJA-INKMGEERSA-N	Yes	NA	938.111	0
3081047	Ota-vasotocin			C54H79N11O13S2	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C=S)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NC(CC2=CC=C(C=C2)OC)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CC4(CCCCC4)S	XHDMXBLPNDFGOB-YKVWRKJBSA-N	No	0.6	1153.53	0
3061720	pirbuterol hydrochloride			C12H21ClN2O3	CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O.Cl	GPDAJAWUGSTOSA-UHFFFAOYSA-N	Yes	NA	276.124	0
3022645	Reboxetine			C19H23NO3	CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3	CBQGYUDMJHNJBX-UHFFFAOYSA-N	No	3	313.168	0
3085106	DAUNORUBICIN HYDROCHLORIDE			C27H30ClNO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl	GUGHGUXZJWAIAS-CFCXLQPVSA-N	Yes	NA	563.156	0
3048502	Novophyllin			C21H28N8O5	CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N	UNEKNYJDIWURAQ-UHFFFAOYSA-N	Yes	NA	472.218	0
3032806	beta-Heparin			C14H23NO15S	CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	AVJBPWGFOQAPRH-FWMKGIEWSA-N	No	-4.9	477.079	0
3033890	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-ORAOXZJSSA-N	No	2.5	430.236	0
3084563	UNII-C812VVS96K			C21H27NO2	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CNC	IKACRWYHQXOSGM-UTKZUKDTSA-N	No	3.7	325.204	0
3045275	25332-13-2			C21H30N2O3S	CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C.CS(=O)(=O)O	KPPOZKAGJSXVND-UHFFFAOYSA-N	Yes	NA	390.198	0
3034658	Flugestone			C21H29FO4	CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	OFSXGKOMEGSTSE-YTAPOSPOSA-N	No	1.8	364.205	0
3014216	Piperazine sulfate			C4H12N2O4S	C1CNCCN1.OS(=O)(=O)O	MYNIYCGOBKAQAO-UHFFFAOYSA-N	Yes	NA	184.052	0
3035406	Caspofungin		HMDB0014661	C52H88N10O15	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	JYIKNQVWKBUSNH-QWDBRQCVSA-N	No	0.3	1092.643	0
3083876	UNII-REY4ILD57Z			C21H22INO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[I-]	VUGARESHFWNHTD-UHFFFAOYSA-M	Yes	NA	479.059	0
3078519	UCN-02			C28H26N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC	PBCZSGKMGDDXIJ-KRUBCLEUSA-N	No	2.7	482.195	0
3046136	Norcocaine hydrochloride			C16H20ClNO4	COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3.Cl	RIPPXFWUYXTRNJ-BHARVXRSSA-N	Yes	NA	325.108	0
3005837	ZnPT	"C13427;D01938"		C10H8N2O2S2Zn	C1=CC(=S)N(C=C1)[O-].C1=CC(=S)N(C=C1)[O-].[Zn+2]	PICXIOQBANWBIZ-UHFFFAOYSA-N	Yes	NA	315.932	0
3035187	170449-18-0			C16H15Cl2N3O2	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC.Cl	WDJDYIUSDDVWKB-UHFFFAOYSA-N	Yes	NA	351.054	0
3382778	thiamin phosphate		HMDB0002666	C12H17N4O4PS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)[O-]	HZSAJDVWZRBGIF-UHFFFAOYSA-N	No	-0.2	344.071	0
3040551	Ritodrine hydrochloride			C17H22ClNO3	CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.Cl	IDLSITKDRVDKRV-JSUROZADSA-N	Yes	NA	323.129	0
3014410	Thiomorpholine hydrochloride			C4H10ClNS	C1CSCCN1.Cl	QSJAHJYXDRUZMY-UHFFFAOYSA-N	Yes	NA	139.022	0
3274949	isotocin			C41H63N11O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)CC)C(=O)NCC(=O)N)CC(=O)N)CO	XMINXPSYULINQV-UHFFFAOYSA-N	No	-1.9	965.41	0
3082237	Cgs-19213			C17H19NO2	CN(C1CCCCC1)C2=CC(=O)C(=O)C3=CC=CC=C32	OIWVWAUWEQXNGE-UHFFFAOYSA-N	No	3.1	269.142	0
3326906	Tn Antigen			C11H20N2O8	CC(=O)NC1C(C(C(OC1OCC(C(=O)O)N)CO)O)O	REDMNGDGDYFZRE-UHFFFAOYSA-N	No	-5.6	308.122	0
3080712	Aluminium sulfate hydrate	D08849		Al2H2O13S3	O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]	BUACSMWVFUNQET-UHFFFAOYSA-H	Yes	NA	359.829	0
3080928	BW 245C			C19H32N2O5	C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O	ZIDQIOZJEJFMOH-JKSUJKDBSA-N	No	2.9	368.231	0
3087190	113559-13-0			C21H29Cl2N3O3S	CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C.Cl.Cl	ZQBNWMFBOSOOLX-UHFFFAOYSA-N	Yes	NA	473.131	0
3010349	AC1MHS4E			C7H5O6S-	C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)O)O	YCPXWRQRBFJBPZ-UHFFFAOYSA-M	No	1.2	216.981	-1
3033928	Spectogard			C14H26Cl2N2O7	CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)[NH2+]C)O)[NH2+]C)O)O.[Cl-].[Cl-]	FOGDPGQSHLLYIK-XYQGXRRISA-N	Yes	NA	404.112	0
3037209	Isepamicin	D02545	HMDB0041911	C22H43N5O12	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O	UDIIBEDMEYAVNG-ZKFPOVNWSA-N	No	-6.9	569.291	0
3016754	Bromopride hydrochloride			C14H23BrClN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br.Cl	SGQFXUUDHWNAIN-UHFFFAOYSA-N	Yes	NA	379.066	0
3080879	Biocytinamide			C16H29N5O3S	C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)N)N)NC(=O)N2	BFTIPPVTTJTHLM-MNXVOIDGSA-N	No	-0.8	371.199	0
3036169	Alpha-D-Fructofuranosyl Alpha-D-Glucopyranoside			C12H22O11	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O	CZMRCDWAGMRECN-GWRCVIBKSA-N	No	-3.7	342.116	0
3246155	BENZTROPINE MESYLATE			C22H29NO4S	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.CS(=O)(=O)O	CPFJLLXFNPCTDW-IIPFOPBBSA-N	Yes	NA	403.182	0
3081455	Angiotensin I, des-leu(10)-			C55H76N16O13	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CN=CN5)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	KPFXCUQXADCCOY-YYZAUJHQSA-N	No	-2.5	1168.578	0
3086514	BMY 14802 hydrochloride			C18H23ClF2N4O	C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F.Cl	NIBVEFRJDFVQLM-UHFFFAOYSA-N	Yes	NA	384.153	0
3056869	Pyridoxamine-5-phosphate hydrochloride			C8H14ClN2O5P	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O.Cl	ICDDSMNGKMVVCW-UHFFFAOYSA-N	Yes	NA	284.033	0
3000706	valinomycin			C54H90N6O18	CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C	FCFNRCROJUBPLU-DNDCDFAISA-N	No	9.1	1110.631	0
3036650	2,3-Dimercaptosuccinic acid dimethyl ester			C6H10O4S2	COC(=O)C(C(C(=O)OC)S)S	VVOFTOVXFWLOAY-UHFFFAOYSA-N	No	0.7	210.002	0
3431402	SUBSTANCEP(4-11)			C46H67N11O10S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3	XVTHVTVZLLFSPI-UHFFFAOYSA-N	No	-0.1	965.479	0
3038520	Piribedil hydrochloride			C16H19ClN4O2	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4.Cl	VRSRBPOCDOKYKT-UHFFFAOYSA-N	Yes	NA	334.12	0
3084407	Vicenin		HMDB0030708	C27H30O15	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O	FIAAVMJLAGNUKW-UHFFFAOYSA-N	No	-2.3	594.158	0
3034809	Androstane-3,17-dione			C19H28O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C	RAJWOBJTTGJROA-RNQTWYFASA-N	No	3.6	288.209	0
3036246	14198-28-8			C17H23NO	CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O	LGQCVMYAEFTEFN-JCURWCKSSA-N	No	2.5	257.178	0
3451190	40871-47-4			C6H12FO8P	C(C(C(C(C(C=O)F)O)O)O)OP(=O)(O)O	CMLYNMGULQGGIA-UHFFFAOYSA-N	No	-3.5	262.025	0
3037943	Thiosemicarbazide hydrochloride			CH6ClN3S	C(=S)(N)NN.Cl	LEHOGBUBQSGCOK-UHFFFAOYSA-N	Yes	NA	126.997	0
3032833	PREGNANETRIOL		HMDB0006070	C21H36O3	CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O	SCPADBBISMMJAW-HWPIAJDMSA-N	No	3.8	336.266	0
3048222	2-Pyrrolidinone, hydrochloride			C4H8ClNO	C1CC(=O)NC1.Cl	RASPWLYDBYZRCR-UHFFFAOYSA-N	Yes	NA	121.029	0
3083915	5-Hydroxydopamine hydrochloride			C8H12ClNO3	C1=C(C=C(C(=C1O)O)O)CCN.Cl	WSZSSLCEWCKAKU-UHFFFAOYSA-N	Yes	NA	205.051	0
3038097	thiamine disulfide	"D03299;C18377"		C24H34N8O4S2	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C	GFEGEDUIIYDMOX-BMJUYKDLSA-N	No	-0.5	562.214	0
3070370	Carocainide hydrochloride			C18H26ClN3O5	CNC(=O)NC1=C(C2=C(C(=C1OCCN3CCCC3)OC)OC=C2)OC.Cl	QDAZYOCHNJBOCP-UHFFFAOYSA-N	Yes	NA	399.156	0
3078439	Mepartricin B			C59H86N2O19	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O	GIDIUOCSTCGLRW-UHFFFAOYSA-N	No	2.9	1126.582	0
3033868	UNII-G7S71FND9B			C26H24N4O	CC1=C(C(=CC=C1)N=NC2=C(C(=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O)C)C)C	KBQLHHZOZSGQGO-UHFFFAOYSA-N	No	7.8	408.195	0
3085186	tert-Butylamine hydrobromide			C4H12BrN	CC(C)(C)N.Br	CQKAPARXKPTKBK-UHFFFAOYSA-N	Yes	NA	153.015	0
3058738	Safingol hydrochloride	D05785		C18H40ClNO2	CCCCCCCCCCCCCCCC(C(CO)N)O.Cl	BEHHCQFBLOARIX-APTPAJQOSA-N	Yes	NA	337.275	0
3077372	Servier-12968			C26H34Cl2N2O12	CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCOCCN.C(C(C(=O)O)O)(C(=O)O)O	LKFLYCNXQSCXIV-UWPISNKWSA-N	Yes	NA	636.149	0
3033817	DOLASETRON MESYLATE			C20H24N2O6S	CS(=O)(=O)O.C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	PSGRLCOSIXJUAL-ZPQKBBRKSA-N	Yes	NA	420.136	0
3032312	NSC7175			C9H16N3O2S+	C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)O	SSISHJJTAXXQAX-UHFFFAOYSA-O	No	-0.3	230.096	1
3032303	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-CCTJMHFWSA-N	No	4.4	332.235	0
3367028	pGlu-Val-Asn-Phe-Ser-Pro-Gly-Trp-Gly-Thr-NH2			C50H67N13O14	CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(C(C)O)C(=O)N)NC(=O)C5CCC(=O)N5	NHXHBXCOYZFUSO-UHFFFAOYSA-N	No	-3.1	1073.493	0
3081599	Cholecystokinin (26-33)			C49H61N9O17S3	CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N	SDJPEEZPMPFEON-YRVFCXMDSA-N	No	-1.8	1143.335	0
3034306	Trimethylselenonium chloride			C3H9ClSe	C[Se+](C)C.[Cl-]	ZUSQGLTVAQZHSN-UHFFFAOYSA-M	Yes	NA	159.956	0
3307115	DEACETYLTAXOL			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-UHFFFAOYSA-N	No	1.9	811.32	0
3082221	sultopride hydrochloride	D02208		C17H27ClN2O4S	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC.Cl	IGOWMQPOGQYFFM-UHFFFAOYSA-N	Yes	NA	390.138	0
3083094	Fqvvcg-NH2			C34H48N10O9S2	CC(C)C(C(=O)NC(C(C)C)C(=O)NC(=O)CNC(=O)C(CSSC1=C(C=CC=N1)[N+](=O)[O-])N)NC(=O)C(CCC(=O)N)NC(=O)C(CC2=CC=CC=C2)N	HYMUACWIBKMEBD-ZCBIBPQVSA-N	No	0.2	804.305	0
3379942	cefuroxime axetil			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-UHFFFAOYSA-N	No	0.9	510.106	0
3035817	k-252a			C27H21N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O	KOZFSFOOLUUIGY-SOLYNIJKSA-N	No	2.8	467.148	0
3047758	145375-43-5		HMDB0015382	C19H25NO3	C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)O	WPGGHFDDFPHPOB-UHFFFAOYSA-N	No	3	315.183	0
3073763	(+)-EPIBATIDINE			C11H13ClN2	C1CC2C(CC1N2)C3=CN=C(C=C3)Cl	NLPRAJRHRHZCQQ-UTLUCORTSA-N	No	2.2	208.077	0
3035567	Taxifolin-3-glucopyranoside			C21H22O12	C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	FVQOMEDMFUMIMO-FHVPTPGYSA-N	No	-0.1	466.111	0
3078104	UNII-99I770UEI4			C15H16ClNO4	C1C(C2=C(CN1)C(=C(C=C2)O)O)C3=CC(=C(C=C3)O)O.Cl	NHCWZEQEFHNLBQ-PPHPATTJSA-N	Yes	NA	309.077	0
3246023	C.I. MORDANT BLACK 11			C20H13N3O7S	C1=CC=C2C(=C1)C=CC(=C2O)N=NC3=C4C=CC(=CC4=C(C=C3O)S(=O)(=O)O)[N+](=O)[O-]	GDHWAXDSTKHEAZ-UHFFFAOYSA-N	No	4.1	439.047	0
3035043	AC1MHYNP			C6H12NO2	CC1(CCC(N1[O])O)C	CZKWVFPVOOTCDG-UHFFFAOYSA-N	No	0.4	130.087	0
3081382	3036-82-6			C38H74NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC	KLFKZIQAIPDJCW-HTIIIDOHSA-N	No	9.9	735.505	0
3080814	Poly(lysyl-(leucyl-poly-alanine))			C15H34N4O6	CC(C)CC(C(=O)O)N.CC(C(=O)O)N.C(CCN)CC(C(=O)O)N	CPSHAZDGODGFFA-AEEDHIJKSA-N	Yes	NA	366.248	0
3034293	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-SEYXRHQNSA-N	No	4.4	332.235	0
3033887	Ranitidine bismuth citrate	D05699		C19H27BiN4O10S	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Bi+3]	XAUTYMZTJWXZHZ-IGUOPLJTSA-K	Yes	NA	712.125	0
3060519	Abn-cbd			C21H30O2	CCCCCC1=CC(=CC(=C1C2C=C(CCC2C(=C)C)C)O)O	YWEZXUNAYVCODW-OALUTQOASA-N	No	6.5	314.225	0
3081982	Oxytocin, phe(2)-orn(8)-			C42H65N13O11S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NCC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C=S)N	BSYJBXQZRHPHRD-OVCMMVBBSA-N	No	-4	991.437	0
3081227	Lasilacton			C36H45ClN2O10S2	CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)(CCC(=O)O)O)C.C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl	ABIRIUVBSAQPBC-ATJCWOKCSA-N	Yes	NA	764.22	0
3000634	Rhyncophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-SSZFMOIBSA-N	No	2.3	384.205	0
3085266	Neurotensin (1-10)			C57H90N18O16	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCC(=O)N4	HRJVZMYUVJBTHQ-NUDUWCFGSA-N	No	-6.8	1282.678	0
3035635	133745-65-0			C9H17BN2O3	B(C1CCCN1C(=O)C2CCCN2)(O)O	XSBZZZGVAIXJLD-UHFFFAOYSA-N	No	NA	212.133	0
3038361	DMES			C20H24	CCC(=C(CC)C1=CC=C(C=C1)C)C2=CC=C(C=C2)C	AOSATGCSEIIZPL-FMQUCBEESA-N	No	6.5	264.188	0
3085082	Etiroxate hydrochloride			C18H18ClI4NO4	CCOC(=O)C(C)(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)N.Cl	YKFOTONIBHUPOM-UHFFFAOYSA-N	Yes	NA	854.71	0
3081458	Tris(2,2'-bipyridine)ruthenium III			C30H24Cl3N6Ru	C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.[Cl-].[Cl-].[Cl-].[Ru+3]	SIDCPPUYOKZTEY-UHFFFAOYSA-K	Yes	NA	675.017	0
3035568	Butanoic acid,2-[(3-phenylpropoxy)imino]-			C13H17NO3	CCC(=NOCCCC1=CC=CC=C1)C(=O)O	TVHDNHNLJMQXMI-UHFFFAOYSA-N	No	3	235.121	0
3036099	141849-44-7			C23H30N4O5S	CC(CN(CC(CC1=CC=C(C=C1)N=C=S)N(C(=O)C)C(=O)C)C(=O)C)N(C(=O)C)C(=O)C	XKWMWKSTOBNCPW-UHFFFAOYSA-N	No	2.1	474.194	0
3253738	chapso			C32H58N2O8S	CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	GUQQBLRVXOUDTN-UHFFFAOYSA-N	No	1.9	630.391	0
3497012	Medinal			C8H11N2O3-	CCC1(C(=O)NC(=O)N=C1[O-])CC	FTOAOBMCPZCFFF-UHFFFAOYSA-M	No	1	183.077	-1
3033948	Rhynchophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-QCJVZUPCSA-N	No	2.3	384.205	0
3001029	MENOGARIL			C28H31NO10	CC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C=C5C(=C4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)OC)O	LWYJUZBXGAFFLP-KIWNRLSNSA-N	No	0.8	541.195	0
3037997	Corynantheine	C17872		C22H26N2O3	COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC	TZUGIFAYWNNSAO-XPOGPMDLSA-N	No	3.2	366.194	0
3039336	Dihydrocorynantheine			C22H28N2O3	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34	NMLUOJBSAYAYEM-XPOGPMDLSA-N	No	3.4	368.21	0
3034043	AC1MHWSX			C15H20N2O4S	CC(=O)NC1=CC=C(C=C1)OC(=O)C(CCSC)NC(=O)C	GDRGOYFISYGSHQ-AWEZNQCLSA-N	No	1.2	324.114	0
3016408	norfenefrine hydrochloride	D01405		C8H12ClNO2	C1=CC(=CC(=C1)O)C(CN)O.Cl	OWMFSWZUAWKDRR-UHFFFAOYSA-N	Yes	NA	189.056	0
3074609	UNII-5DLU91775Q			C36H35F3N2O4	COC(CNCCOC(=O)C1=CC=C(C=C1)CCNC(=O)CC2C3=CC=CC=C3C4=CC=CC=C24)C5=CC(=CC=C5)C(F)(F)F	ASWYZRRXMGAWGN-UHFFFAOYSA-N	No	6.2	616.255	0
3036008	AC1MI0E5			C11H19NO6	C[N+](C)(C)CC(C(=O)O)OC(=O)CCCC(=O)[O-]	HYVXOSFJMKWZGF-UHFFFAOYSA-N	No	0.2	261.121	0
3037130	Acth(11-24)			C77H134N24O16	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)N	WNXWTCYVIHOQAJ-IOSGZJLWSA-N	No	-5	1651.041	0
3081347	UNII-NZR4S1X98O			C42H24Cl4N6Na4O18S4	COC1=CC(=C(C=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C4=C(C(=CC=C4)Cl)Cl)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C7=C(C=C(C=C7)Cl)Cl)O.[Na+].[Na+].[Na+].[Na+]	JZGXIWOIOQUZFS-UHFFFAOYSA-J	Yes	NA	1261.835	0
3035032	Acetyldeoxynivalenol			C17H22O7	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO	ADFIQZBYNGPCGY-KLOHDQKESA-N	No	-0.1	338.137	0
3008319	215303-72-3			C27H24FN3O	C1=CC=C(C=C1)CCCN2C(=NC(=C2C3=CC=NC=C3)C4=CC=C(C=C4)F)C#CCCO	QSUSKMBNZQHHPA-UHFFFAOYSA-N	No	4.6	425.19	0
3000429	Butirosin			C21H41N5O12	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N	XEQLFNPSYWZPOW-PEILNVOGSA-N	No	-7.3	555.275	0
3034005	Picartamide			C11H14N2S2	CNC(=S)C1(CCCS1)C2=CC=CC=N2	ITNLONMDUMHEOK-UHFFFAOYSA-N	No	1.8	238.06	0
3071316	Btm 1086			C21H26ClN3OS	CN1CCN(CC1)CC2C(SC3=CC=CC=C3NC2=O)C4=CC=CC=C4.Cl	AYKFZKNEQPYCSY-XLCHORMMSA-N	Yes	NA	403.149	0
3035418	didimethylsulfoxide dichloroplatinum(II)			C4H12Cl2O2PtS2	CS(=O)C.CS(=O)C.[Cl-].[Cl-].[Pt+2]	KDADQDWVKZJTDQ-UHFFFAOYSA-L	Yes	NA	420.93	0
3046226	MR 1302 MS			C21H28ClNO2	CCC1C2CC3=C(C1(CCN2CC4=COC=C4)CC)C=C(C=C3)O.Cl	JHCLBSVCQSRCTI-GYRYTVOXSA-N	Yes	NA	361.181	0
3080636	Ammonium ferric citrate			C6H9FeNO7+	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[Fe+3]	FRHBOQMZUOWXQL-UHFFFAOYSA-L	Yes	NA	262.973	1
3246495	NSC-154020			C13H16N6O4	CN1C2=NC=NC3=C2C(=CN3C4C(C(C(O4)CO)O)O)C(=N1)N	HOGVTUZUJGHKPL-DUWABBFASA-N	No	-1.6	320.123	0
3082342	6,7-Dimethoxy-2,3-dimethylquinoxaline			C12H14N2O2	CC1=NC2=CC(=C(C=C2N=C1C)OC)OC	IZUXTDPRBHCJMZ-UHFFFAOYSA-N	No	2	218.106	0
3438253	Convalloside		HMDB0034195	C35H52O15	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O	CAYUJEAJKPLCAV-UHFFFAOYSA-N	No	-2.3	712.331	0
3081541	Ruthenium bis(bipyridine)dicarboxybipyridine			C32H22N6O4Ru	C1=CC=NC(=C1)C2=CC=CC=N2.C1=CC=NC(=C1)C2=CC=CC=N2.C1=CN=C(C=C1C(=O)[O-])C2=NC=CC(=C2)C(=O)[O-].[Ru+2]	YKWAWOTVGKMRAN-UHFFFAOYSA-L	Yes	NA	656.075	0
3014810	4-Hydroxypropranolol HCl			C16H22ClNO3	CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)O)O.Cl	ROUJENUXWIFONU-UHFFFAOYSA-N	Yes	NA	311.129	0
3036887	Antamanide			C64H78N10O10	CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)C(C)C)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8)CC9=CC=CC=C9	WTINJQXJTHUFRF-AJTZDPNRSA-N	No	6	1146.59	0
3035200	2'-Cyano-2'-deoxyarabinofuranosylcytosine			C10H13ClN4O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)C#N.Cl	PKGUOXDXRLGZBN-KUAPJGQRSA-N	Yes	NA	288.063	0
3000341	Corynantheidine			C22H28N2O3	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34	NMLUOJBSAYAYEM-QALMDFCDSA-N	No	3.4	368.21	0
3033963	Rocepafant			C26H23ClN6OS2	CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=CC=C(C=C5)OC)C(=NC2)C6=CC=CC=C6Cl	WBGAFGNZNGJVNW-UHFFFAOYSA-N	No	4.6	534.106	0
3007920	7-Deazadeoxyadenosine			C11H14N4O3	C1C(C(OC1N2C=CC3=C2N=CN=C3N)CO)O	NIJSNUNKSPLDTO-IWSPIJDZSA-N	No	-0.4	250.107	0
3035192	Dtgammae			C74H122N18O25S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CN	YQEWLSJJOSZFHG-DSFKZNPVSA-N	No	-9.6	1694.855	0
3084087	Penitrem B	C20731		C37H45NO5	CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8C1=C(CC9=C)C=CC(=C17)N6)(C)C)C)O)C)O	CRPJNVUYZRFGAK-WKAGVDCZSA-N	No	4.5	583.33	0
3035442	amibegron	D08850		C22H26ClNO4	CCOC(=O)COC1=CC2=C(CCC(C2)NCC(C3=CC(=CC=C3)Cl)O)C=C1	RDJQCOBTKKAQAH-FPOVZHCZSA-N	No	3.9	403.155	0
3067270	Lactitol monohydrate	D02039		C12H26O12	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O.O	LXMBXZRLTPSWCR-XBLONOLSSA-N	Yes	NA	362.142	0
3472787	1,3,5[10]-Estratriene-3,4-diol-17-one			C18H22O3	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)O	XQZVQQZZOVBNLU-UHFFFAOYSA-N	No	2.8	286.157	0
3085661	Trestatin C			C75H125N3O52	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(C=C3CO)NC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(C(C(C=C6CO)NC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(C(C1O)O)OC1C(C(C(C(O1)CO)O)O)O)CO)CO)CO)C)O)O)CO)C)O)O)CO)O)O)NC1C=C(C(C(C1O)O)O)CO	OBZZPMPQQQMTMK-FPAWZWHZSA-N	No	-24.2	1899.723	0
3321199	Glaucarubina		HMDB0035626	C25H36O10	CCC(C)(C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(C=C5C)O)O)C)OC1=O)O)O)C)O	LZKVXMYVBSNXER-UHFFFAOYSA-N	No	-0.2	496.231	0
3010888	Enniatin C			C36H63N3O9	CC(C)CC1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C	WICJNWLMJRLFKQ-NHODMIADSA-N	No	7.6	681.456	0
3246704	NSC-607097			C19H23N3O4	CN1C2CC(C1C3CC4=C(C(N3C2C#N)CO)C(=CC=C4)OC)C(=O)O	YGWHMSNGVVTUIT-ZOTZHQQFSA-N	No	-1.7	357.169	0
3082270	N-Acetylprocaineamide ethobromide			C17H28N3O2+	CC[N+](CC)(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C	XOJFPDQLQZPZBD-UHFFFAOYSA-O	No	1.5	306.218	1
3038500	UNII-P50A5YTO0O			C31H27F3N4O3S2	C1=CC(=CN=C1)C(CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=NC(=CS4)C5=CC=C(C=C5)C(F)(F)F)O	MSOUIIHPMJCUNI-LJAQVGFWSA-N	No	5.3	624.148	0
3246864	80445-66-5			C20H30O4	CCC=CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	BISQPGCQOHLHQK-RTBURBONSA-N	No	3.4	334.214	0
3080746	Poly-N(5)-(2-hydroxyethyl)glutamine			C7H14N2O4	C(CC(=O)N)C(C(=O)O)NCCO	FVXWJHWNSKJFAH-YFKPBYRVSA-N	No	-4.3	190.095	0
3068264	83282-08-0			C8H8N6O	CC1=CC=CC(=N1)C(=O)NC2=NNN=N2	UQHAIRDRZJDIBZ-UHFFFAOYSA-N	No	0.3	204.076	0
3000480	Mn-Protoporphyrin IX			C34H32MnN4O4	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.[Mn+2]	SBXNMKFZHGWYBY-UHFFFAOYSA-L	Yes	NA	615.18	0
3081324	Poly(N-isopropylacrylamide-co-methacrylic acid)			C10H17NO3	CC(C)NC(=O)C=C.CC(=C)C(=O)O	BGJOTKHBFYMJST-UHFFFAOYSA-N	Yes	NA	199.121	0
3015089	BUTYRYLCHOLINE PERCHLORATE			C9H20ClNO6	CCCC(=O)OCC[N+](C)(C)C.[O-]Cl(=O)(=O)=O	AOEDGUHNSUONPM-UHFFFAOYSA-M	Yes	NA	273.098	0
3034750	15-Acetyldeoxynivalenol			C17H22O7	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)COC(=O)C	IDGRYIRJIFKTAN-KLOHDQKESA-N	No	-0.7	338.137	0
3035839	8-Br-Cgmps			C10H11BrN5O6PS	C1=C2C(=NC(=N1)N)N(C(=N2)Br)C3C(=C(C(O3)COP(=S)(O)O)O)O	NKBRWLDMUXONRI-SPGJFGJESA-N	No	-0.2	438.935	0
3081528	GNRH (1-9)nonapeptide ethylamide, penicillamine-(tert-butyl)(6)-			C62H90N16O12S	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)(C)SC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	FLILNWDVJWBIBP-OCOCDLJMSA-N	No	1.3	1282.664	0
3052770	Quadazocine			C25H37NO2	CC12CCN(C(C1(C)CCC(=O)CCC3CCCC3)CC4=C2C=C(C=C4)O)C	LOYWOYCPSWPKFH-ZXABPTRBSA-N	No	5.6	383.282	0
3081191	A 65186			C25H35N3O4	CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC2=CC=CC=C2N=C1	LVIZXRRZYVZZEN-JOCHJYFZSA-N	No	4.5	441.263	0
3033676	ALTANSERIN TARTRATE	D02836		C26H28FN3O8S	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S.C(C(C(=O)O)O)(C(=O)O)O	VZGOQPXIRAHJLV-LREBCSMRSA-N	Yes	NA	561.158	0
3033766	DROLOXIFENE CITRATE	D03912		C32H37NO9	CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC(=CC=C2)O)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	GTJXPMSTODOYNP-BTKVJIOYSA-N	Yes	NA	579.247	0
3001662	Gomisin A			C23H28O7	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3	ZWRRJEICIPUPHZ-MYODQAERSA-N	No	3.9	416.184	0
3083198	133851-41-9			C50H75N15O11S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C=S)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CC4(CCCCC4)S	JHUUTRDPYDXZJI-UHUBCKHXSA-N	No	-2	1125.521	0
3084072	Toyomycin R			C45H64O21	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3C(CC4=C(C3=O)C(=C5C(=C4)C=C(C=C5O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)O)O	CZDBNBLGZNWKMC-MWQNXGTOSA-N	No	0.7	940.394	0
3272370	3,5-Dibromo-4-nitrosobenzenesulfonate			C6H2Br2NO4S-	C1=C(C=C(C(=C1Br)N=O)Br)S(=O)(=O)[O-]	NTFXNXQDQBCQSU-UHFFFAOYSA-M	No	1.3	343.805	-1
3035046	93565-01-6			C12H22Cl2N2	C=C=CCNCCCCNCC=C=C.Cl.Cl	ITVRWVVFVHINOH-UHFFFAOYSA-N	Yes	NA	264.116	0
3014253	4043-96-3			C12H8N2NaO8P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)([O-])OC2=CC=C(C=C2)[N+](=O)[O-].[Na+]	DELHRHCJGSTQNU-UHFFFAOYSA-M	Yes	NA	361.992	0
3082010	3714-57-6			C44H68N12O11S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)C)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	PLYQQCAFJFDQET-MUPTULDRSA-N	No	-1.9	1004.457	0
3083027	124522-11-8			C18H12ClN5	C1CC(=C(C1=CC(C#N)C#N)Cl)C=C(C#N)C#N.C1=CC=NC=C1	CHFPQLKNWYOHDF-UHFFFAOYSA-N	Yes	NA	333.078	0
3246827	27376-74-5			C20H36O5	CCCCCC(CCC1C(CC(C1CC=CCCCC(=O)O)O)O)O	LLQBSJQTCKVWTD-BRIYLRKRSA-N	No	3.2	356.256	0
3082579	110719-57-8			C17H18FN3O2	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C=O	VONPFCWZOZLFSZ-UHFFFAOYSA-N	No	0.6	315.138	0
3080738	AC1MIVM6			C13H23NO4	CC(=C)C(=O)OC.CC(=C)C(=O)OCCN(C)C	LIMHZMBWISMZJA-UHFFFAOYSA-N	Yes	NA	257.163	0
3081075	Dspc-8B			C52H104NO8P	CCCCCCCCCCC(CCCC)CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC(CCCC)CCCCCCCCCC	VLVOBXXQNILUKL-UHFFFAOYSA-N	No	19.4	901.75	0
3035419	56432-02-1			C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=CN=C6N)CO)O)O	IZPYLEWCCHQWIA-XPWFQUROSA-N	No	-7.2	756.082	0
3044048	(-)-alpha-5,9-Dimethyl-2-(3-furylmethyl)-2'-hydroxy-6,7-benzomorphane			C19H23NO2	CC1C2CC3=C(C1(CCN2CC4=COC=C4)C)C=C(C=C3)O	MSBGXQSDBDHIGV-MJXNMMHHSA-N	No	2.4	297.173	0
3046228	MR 1452 MS			C20H27NO5S	CC1C2CC3=C(C1(CCN2CC4=COC=C4)C)C=C(C=C3)O.CS(=O)(=O)O	NEKLQWOUWDQMSJ-RNZCLEDWSA-N	Yes	NA	393.161	0
3083969	New methylene blue			C18H22Cl3N3SZn	CCNC1=CC2=C(C=C1C)N=C3C=C(C(=[NH+]CC)C=C3S2)C.[Cl-].Cl[Zn]Cl	OPVUYBOFNBJFGV-UHFFFAOYSA-L	Yes	NA	480.989	0
3085168	thiamine disulfide			C24H34N8O4S2	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C	GFEGEDUIIYDMOX-KBNZVFGVSA-N	No	-0.5	562.214	0
3035948	DPEM			C12H10N3O2+	C1=CC(=CC=C1CCN2C(=O)C=CC2=O)[N+]#N	SBAMCHUPHQPWLM-UHFFFAOYSA-N	No	2.1	228.077	1
3082392	Lactose-lysine			C18H34N2O12	C(CCNCC(=O)C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)CC(C(=O)O)N	XVJNMIGVIYENHK-UHFFFAOYSA-N	No	-7.1	470.211	0
3084742	Eleutheroside E			C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-RGFZIUCCSA-N	No	-1.4	742.268	0
3035983	FR 78844			C8H9NNa2O6P2S	C1=CC=C(C=C1)NC(=S)C(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]	KTGBYROLTNECAS-UHFFFAOYSA-L	Yes	NA	354.942	0
3084369	sporidesmin E			C18H20ClN3O6S3	CC12C(=O)N3C4C(C(C3(C(=O)N1C)SSS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O	NAEONKBZNXPTMI-UHFFFAOYSA-N	No	0.7	505.02	0
3034478	4-methyl-1H-benzimidazole-2-thiol			C8H8N2S	CC1=C2C(=CC=C1)NC(=S)N2	UDQCDDZBBZNIFA-UHFFFAOYSA-N	No	1.5	164.041	0
3453259	AC1MQKKS			C21H26O12	CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O	AOPMSFXOYJXDNJ-UHFFFAOYSA-N	No	-1.2	470.142	0
3016758	N-Dodecanoyl-GABA			C16H31NO3	CCCCCCCCCCCC(=O)NCCCC(=O)O	BIXOTZHITGYMGF-UHFFFAOYSA-N	No	4.6	285.23	0
3035602	D-Norvaline, 4-oxo-5-phosphono-			C5H10NO6P	C(C(C(=O)O)N)C(=O)CP(=O)(O)O	OLCWOBHEVRCMLO-SCSAIBSYSA-N	No	-5.5	211.025	0
3035431	AC1MHZCJ			C22H42NO4	CCCCC(C)C1(N(C(CO1)(C)C)[O])CCCCCCCCCCC(=O)O	BZLDGZBNMOECGO-UHFFFAOYSA-N	No	4.3	384.311	0
3014804	Piperazine hydrobromide			C4H11BrN2	C1CNCCN1.Br	RYHBGVSBFUOHAE-UHFFFAOYSA-N	Yes	NA	166.011	0
3033012	5alpha-Cholest-8(14)-en-3beta-ol-15-one			C27H44O2	CC(C)CCCC(C)C1CC(=O)C2=C3CCC4CC(CCC4(C3CCC12C)C)O	LINVVMHRTUSXHL-KNSPHKHNSA-N	No	7.1	400.334	0
3108351	Handelin			C32H40O8	CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3	SZQWAXGDCUONOB-UHFFFAOYSA-N	No	2.9	552.272	0
3261318	beta-D-Thioglucose			C6H11NaO5S	C(C1C(C(C(C(O1)[S-])O)O)O)O.[Na+]	VKPBZIVFRYLHPT-UHFFFAOYSA-M	Yes	NA	218.022	0
3034746	AC1MHY4Y	D04609		C6H20Cl2N2O2Pt	CC(C)N.CC(C)N.[OH-].[OH-].[Cl-].[Cl-].[Pt+4]	FXSKHQLAUMGYJK-UHFFFAOYSA-J	Yes	NA	417.055	0
3035215	2,4-dinitrofluorobenzene Sulfonic Acid			C6H3FN2O7S	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)OF	PGTKZDGTYHMWNK-UHFFFAOYSA-N	No	1.5	265.964	0
3423467	Carbamoyl phosphate			CH2NO5P-2	C(=O)(N)OP(=O)([O-])[O-]	FFQKYPRQEYGKAF-UHFFFAOYSA-L	No	-2.3	138.967	-2
3081368	Ascarylose			C6H12O4	CC(C(CC(C=O)O)O)O	GNTQICZXQYZQNE-KVQBGUIXSA-N	No	-1.4	148.074	0
3037296	4-Methyltamoxifen			C27H31NO	CCC(=C(C1=CC=C(C=C1)C)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	WXTLHLIBHUYVSV-RQZHXJHFSA-N	No	7.5	385.241	0
3030419	Budipine hydrochloride	D07589		C21H28ClN	CC(C)(C)N1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl	USUUKNCFNKZGEY-UHFFFAOYSA-N	Yes	NA	329.191	0
3043115	Ellipticine tartrate			C21H20N2O6	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=CC=CC=C4N2.C(C(C(=O)O)O)(C(=O)O)O	HODZGKJAKXFZGR-LREBCSMRSA-N	Yes	NA	396.132	0
3039684	NSC 236087			C15H20ClNO2	CCCC1=CC2=CC3=C(C=C2C1N(C)C)OCO3.Cl	LXLHSTTVQMSUOC-UHFFFAOYSA-N	Yes	NA	281.118	0
3083509	bismuth sucrose octasulfate			C36H42Bi8O105S24	C(C1C(C(C(C(O1)(C2(C(C(C(O2)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])O.C(C1C(C(C(C(O1)(C2(C(C(C(O2)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])O.C(C1C(C(C(C(O1)(C2(C(C(C(O2)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])O.[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3]	VZKDFRHRTDWUMS-JTSAYTTHSA-A	Yes	NA	4594.963	0
3080863	59793-29-2			C15H14O2	COC(=O)CC1=CC=C(C=C1)C2=CC=CC=C2	SRIBJRZQDFBVQC-UHFFFAOYSA-N	No	3.5	226.099	0
3080952	Monacolin L			C19H28O3	CC1CCC2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O	BKZPCUPKVCPRQW-RRYZMYJUSA-N	No	3.6	304.204	0
3034808	2-Chloro-3'-deoxyadenosine			C10H12ClN5O3	C1C(OC(C1O)N2C=NC3=C2N=C(N=C3N)Cl)CO	HNSLUZJFGNTTEV-OBXARNEKSA-N	No	0.3	285.063	0
3086525	AA 193			C16H10ClNO4	C1C(OC2=C(C=C3C(=C21)ON=C3C4=CC=CC=C4)Cl)C(=O)O	RVKIPRIYUGLRFF-GFCCVEGCSA-N	No	3.6	315.03	0
3068923	Gyki 14166			C20H32N6O7S	C1CC(N(C1)C(CCCN=C(N)N)C=O)C(=O)NC(=O)C(CC2=CC=CC=C2)N.OS(=O)(=O)O	RMYMBMLRPYLYDX-VNMUXGFYSA-N	Yes	NA	500.205	0
3081308	Npc 17731			C59H95N19O14	CCCOC1CC(NC1)C(=O)N(C(=O)C2CC3CCCCC3N2)C(C(CCN=C(N)N)C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)(C(=O)C(CO)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)C6CC(CN6)O)C(=O)O	WYWZCALINPVKJW-KOCZGPIPSA-N	No	-7.4	1293.731	0
3014226	Oxalomalic acid			C6H6O8	C(C(=O)O)C(C(=O)C(=O)O)(C(=O)O)O	YROAMQYSUQOLTM-UHFFFAOYSA-N	No	-1.9	206.006	0
3068439	5-(3-((1,4-Benzodioxan-2-ylmethyl)amino)propoxy)-1,3-benzodioxole hydrochloride			C19H22ClNO5	C1C(OC2=CC=CC=C2O1)CNCCCOC3=CC4=C(C=C3)OCO4.Cl	GGNCUSDIUUCNKE-UHFFFAOYSA-N	Yes	NA	379.119	0
3013899	alpha-Nicotyrine			C10H10N2	CN1C=CC=C1C2=CC=CC=N2	YRMIZZHAGCDHTG-UHFFFAOYSA-N	No	1.3	158.084	0
3035776	Win 33377			C21H27N3O3S2	CCN(CC)CCNC1=C2C(=C(C=C1)CNS(=O)(=O)C)SC3=CC=CC=C3C2=O	NAMOLZVVTPNNTE-UHFFFAOYSA-N	No	2.5	433.149	0
3034828	Isomalt			C12H24O11	C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O	SERLAGPUMNYUCK-BLEZHGCXSA-N	No	-5.2	344.132	0
3081544	Apramycin sulfate			C21H43N5O15S	CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N)OC1OC4C(C(C(C(O4)CO)N)O)O)O.OS(=O)(=O)O	WGLYHYWDYPSNPF-RQFIXDHTSA-N	Yes	NA	637.248	0
3015030	BUTYRYLCHOLINE BROMIDE			C9H20BrNO2	CCCC(=O)OCC[N+](C)(C)C.[Br-]	RPYPSMVHOUZJIP-UHFFFAOYSA-M	Yes	NA	253.068	0
3083375	143114-02-7			C14H22O7	C=CC(=O)OCCOCCOCCOC(=O)C=C.C=CO	AURMZYPHQITQON-UHFFFAOYSA-N	Yes	NA	302.137	0
3035932	Cgp 20309			C18H26N4OS2	CC(C)(C)C1=NC2=CC(=C(C=C2S1)NC(=S)N3CCN(CC3)C)OC	QQKZAUPDCVHWJD-UHFFFAOYSA-N	No	3.7	378.155	0
3015796	Methyltrioctylammonium iodide			C25H54IN	CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[I-]	AMUCTDNDAXEAOW-UHFFFAOYSA-M	Yes	NA	495.33	0
3082964	Enp maltoheptaoside			C44H67NO33	CC1OCC2C(O1)C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8=CC=C(C=C8)[N+](=O)[O-])CO)CO)CO)CO)CO)O)O	WXRSFQBPFIARRL-LCWRKSLESA-N	No	-10.3	1137.36	0
3035644	2-Methyl-4-hydroxytamoxifen			C27H31NO2	CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=C(C=C(C=C2)O)C)C3=CC=CC=C3	NZWWUPVYFHRGOL-IMVLJIQESA-N	No	7.2	401.235	0
3085415	AB-2 compound			C17H25ClN2	C1CC2=CC=CC=C2N(C1)CC3CC4CCN3CC4.Cl	QTYHOYIMBXMCGR-UHFFFAOYSA-N	Yes	NA	292.171	0
3019442	2-hexylguanidine			C7H17N3	CCCCCCN=C(N)N	BVLXQZKQUIRWEI-UHFFFAOYSA-N	No	1	143.142	0
3086298	SC-4470			C16H21Cl3N2OS	CCCCSCC(CN1C=CN=C1)(C2=C(C=C(C=C2)Cl)Cl)O.Cl	GYJPRBFOYUKMDU-UHFFFAOYSA-N	Yes	NA	394.044	0
3083483	Foliumin			C39H60O15	CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1=O)O	HOMLVLVMIWTMDJ-OAKOKLGFSA-N	No	0.8	768.393	0
3246902	68860-46-8			C20H34O5	CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)O)O)O)O	WPLPEZUSILBTGP-JLMCIHFGSA-N	No	3.1	354.241	0
3002102	Vescalagin			C41H26O26	C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	UDYKDZHZAKSYCO-KCPYMCPDSA-N	No	0.9	934.071	0
3038552	Trimethyltetradecylammonium hydroxide			C17H39NO	CCCCCCCCCCCCCC[N+](C)(C)C.[OH-]	PPNHCZHNVOCMHS-UHFFFAOYSA-M	Yes	NA	273.303	0
3080935	Thiamphenicol glycinate acetylcysteinate	D08582		C19H25Cl2N3O8S2	CSCC(C=O)NC(=O)C(C(=O)OCC(C(C1=CC=C(C=C1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl)N	XJPDHYDVUWVXIF-KREAIGTHSA-N	No	-0.2	557.046	0
3086087	Penitrem E	C20597		C37H45NO6	CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C(CC9=C)C=CC(=C71)N6)O)(C)C)C)O)C)O	LTCFBVUSILPMGG-BRSLXYMHSA-N	No	3.5	599.325	0
3080714	18466-51-8			C21H21ClO10	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O.[Cl-]	CAHGSEFWVUVGGL-UBNZBFALSA-N	Yes	NA	468.082	0
3035006	PCBG			C14H16Cl5N3O6S	C(CC(=O)NC(CSC(=C(C(=C(Cl)Cl)Cl)Cl)Cl)C(=O)NCC(=O)O)C(C(=O)O)N	VZRXIAGWZWMHMI-YTSWDMLESA-N	No	-0.2	530.917	0
3035804	ADP-Ribosylcysteine			C18H28N6O15P2S	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(OCC4C(C(C(O4)OC(=O)C(CS)N)O)O)OP(=O)(O)O)O)O	CUNAFAQOOPCELJ-MVCHEGDFSA-N	No	-8.4	662.081	0
3281521	Hirsuteine			C22H26N2O3	COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC	TZUGIFAYWNNSAO-UHFFFAOYSA-N	No	3.2	366.194	0
3081153	2'-Demethylpiritrexim			C16H17N5O2	CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)OC)O)N)N	YXFRPMAJOWELER-UHFFFAOYSA-N	No	1.8	311.138	0
3086072	77403-97-5			C52H75N13O11S2	CC(C)C1C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)OC)C(=O)N5CCCC5C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N	PKYIYKFMOOJYFL-NLGBYHCPSA-N	No	0.1	1121.515	0
3081954	1174-98-7			C23H20N2O3S	C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=C(C=C3)O)CCSC4=CC=CC=C4	ZINXZZBZWUOJNZ-UHFFFAOYSA-N	No	3.3	404.119	0
3035496	17-Dihydroequilin 3-sulfate			C18H22O5S	CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)C1CCC2O	IVPYDRYLQPJSBW-UBDQQSCGSA-N	No	2.6	350.119	0
3059686	Bacmecillinam hydrochloride			C20H32ClN3O6S	CCOC(=O)OC(C)OC(=O)C1C(SC2N1C(=O)C2N=CN3CCCCCC3)(C)C.Cl	IOONVTSSPKMENS-IQGVPFJLSA-N	Yes	NA	477.17	0
3080962	Penicillamine-glutathione mixed disulfide			C15H26N4O8S	CC(C)(C(C(=O)O)N)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	YONJPLIBVIENNO-LAEOZQHASA-N	No	-7.1	422.147	0
3082547	Aminophenylacetylleucine			C14H20N2O3	CC(C)CC(C(=O)O)NC(=O)C(C1=CC=CC=C1)N	VJLOKXWMVJSDFY-NWDGAFQWSA-N	No	-1.5	264.147	0
3036985	Desmethyl Ranitidine			C12H20N4O3S	CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC	WZLBVRXZNDXPPW-WQLSENKSSA-N	No	-0.2	300.126	0
3081607	De-tyr-dynorphin(2-13)			C66H117N23O13	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CN	HISVWCQNZHJALM-JUQJVZEOSA-N	No	-4.8	1439.92	0
3035208	penitrem D	C20596		C37H45NO4	CC(=C)C1C(C=C2C(O1)CCC3(C2(CCC4C3(C5=C6C4OC(C7CC8C7C9=C(CC8=C)C=CC(=C96)N5)(C)C)C)O)C)O	XOASTWITKYDKAJ-PPQPEBMASA-N	No	4.7	567.335	0
3054987	Trestatin B			C37H63NO28	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(C(C(C(O5)CO)O)O)O)CO)CO)CO)O)O)NC6C=C(C(C(C6O)O)O)CO	WEDWQCPYKKZMDF-UHFFFAOYSA-N	No	-12.3	969.354	0
3086131	81531-58-0			C25H31N3O3	CCN(CC)CC[N+]1=CC2=C(C=C1)C(=C3C(=C2C)C4=C(N3)C=CC(=C4)O)C.CC(=O)[O-]	WHMNPIDOCVCZKA-UHFFFAOYSA-N	Yes	NA	421.237	0
3317081	Epoxiconazole			C17H13ClFN3O	C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl	ZMYFCFLJBGAQRS-UHFFFAOYSA-N	No	3.2	329.073	0
3043244	antrafenine dihydrochloride			C30H28Cl2F6N4O2	C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F.Cl.Cl	GEZLWXYIFNEJBC-UHFFFAOYSA-N	Yes	NA	660.149	0
3086344	Toripristone			C31H39NO2	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C(C)C)C)O	LOIYXTZQBQVHSF-PABOLRIOSA-N	No	4.6	457.298	0
3034219	26545-80-2			C14H21NO8	CC1=NC=C(C(=C1O)CO)COCC2C(C(C(C(O2)O)O)O)O	ZWEVNIGTHQCGQT-RGCYKPLRSA-N	No	-2.5	331.127	0
3036142	AC1MI0NA			C20H24N4O6S	C1CN(C=CN(C(CN1CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O	JDNCFHZWJCDPHS-FPLPWBNLSA-N	No	0.5	448.142	0
3080740	26671-80-7			C33H56O6	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C	FSMCJUNYLQOAIM-IDRZEVMFSA-N	No	6.9	548.408	0
3033884	AC1MHWHP			C11H19N5O4S2	CNCC1=NC(=CS1)CS(=O)(=O)CCNC(=C[N+](=O)[O-])NC	QCIWDCUYKNGYHN-POHAHGRESA-N	No	-0.1	349.088	0
3082434	35888-99-4			C15H14O2	C1=CC=C(C=C1)C2=CC=C(C=C2)CCC(=O)O	MVFHRQWYCXYYMU-UHFFFAOYSA-N	No	3.5	226.099	0
3082418	1-Hydroxyfluromidine			C7H3ClF3N3O	C1=C2C(=NC=C1Cl)N=C(N2O)C(F)(F)F	XLWYJKNUQDXZNS-UHFFFAOYSA-N	No	2.3	236.992	0
3468310	Manganese protoporphyrin IX			C34H32MnN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Mn+2]	SBXNMKFZHGWYBY-UHFFFAOYSA-L	Yes	NA	615.18	0
3082386	8-Mercaptoquinoline hydrochloride			C9H8ClNS	C1=CC2=C(C(=C1)S)N=CC=C2.Cl	RWBSBQAUAJSGHY-UHFFFAOYSA-N	Yes	NA	197.007	0
3083145	Mtpia-oxytocin			C54H76N14O10S2	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C=S)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CC5(CCCCC5)S	IBCDIRAZXBDEHP-PTIVSIIRSA-N	No	0.7	1144.531	0
3043476	M-15			C23H31ClN2O3	CC1=CC=C(C=C1)OCCN(C2=CC=CC=C2OC)C(=O)CN3CCCCC3.Cl	SVBMQBOKSANFLA-UHFFFAOYSA-N	Yes	NA	418.202	0
3073761	1,3-Di(4-imidazolino-2-methoxyphenoxy)propane lactate			C29H40N4O10	CC(C(=O)O)O.CC(C(=O)O)O.COC1=C(C=CC(=C1)C2=NCCN2)OCCCOC3=C(C=C(C=C3)C4=NCCN4)OC	VLRQYAUONGXWAO-UHFFFAOYSA-N	Yes	NA	604.274	0
3082213	23074-02-4			C23H28ClN3O6S	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCC(C3)O	VFBAJFAMXTVSQA-UHFFFAOYSA-N	No	3.7	509.139	0
3246584	NCIStruc1_000155			C40H48N6O10	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C	TWOWSRSKGJSZHZ-LWVOUPCSSA-N	No	1.9	772.343	0
3043582	Caroverine hydrochloride			C22H28ClN3O2	CCN(CC)CCN1C2=CC=CC=C2N=C(C1=O)CC3=CC=C(C=C3)OC.Cl	JRNWTJUIMRLKBV-UHFFFAOYSA-N	Yes	NA	401.187	0
3081066	Matp-1,2,2			C18H32NO3P	CC(C(C)(C)C)OP(=O)(C1=CC=C(C=C1)N)OC(C)C(C)(C)C	JYWMAJMLMKHXQU-UHFFFAOYSA-N	No	4.7	341.212	0
3037151	Hirsuteine	C16971		C22H26N2O3	COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC	TZUGIFAYWNNSAO-AZQGJTAVSA-N	No	3.2	366.194	0
3033742	Bisaramil			C17H23ClN2O2	CCN1CC2CN(CC(C1)C2OC(=O)C3=CC=C(C=C3)Cl)C	PMCPYLGCPSNSLS-MZBDJJRSSA-N	No	3	322.145	0
3086541	CD 394			C25H27NO4	COC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4	KJZKEPBRBBWPHR-UHFFFAOYSA-N	No	5.7	405.194	0
3002104	Castalagin			C41H26O26	C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	UDYKDZHZAKSYCO-LSSWMSPRSA-N	No	0.9	934.071	0
3034220	43000-65-3			C31H44Cl2N2O3	CC12CCC(CC1CCC3C2CCC4(C3CCC(=O)N4)C)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl	JMZJBCNHUJOLER-AYQCGTONSA-N	No	6.6	562.273	0
3082919	B-Tapp			C18H26Cl2N2S2	C1=CC=C(C(=C1)CCN)CSSCC2=CC=CC=C2CCN.Cl.Cl	PJMDTMUHEHZHSF-UHFFFAOYSA-N	Yes	NA	404.091	0
3035919	Pacidamycin 2			C39H49N9O12	CC(C(=O)CC(C(C(=O)N(C=C1CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)N)N(C)C(=O)C(CC4=CC(=CC=C4)O)NC(=O)C(C)N)N	UPVIDDRLFOAKCB-GONQTVQMSA-N	No	-3.8	835.35	0
3010871	Cycloartenol			C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	ONQRKEUAIJMULO-WDDGIKRVSA-N	No	9.8	426.386	0
3035447	CGP 20376			C16H20N2O3S3	CC(C)(C)C1=NC2=CC(=C(C=C2S1)NC(=S)SCCC(=O)O)OC	SGSGNVTYYAWSKN-UHFFFAOYSA-N	No	4.3	384.064	0
3035965	5-Dihydroxyboryl-2-thiouracil			C4H5BN2O3S	B(C1=CNC(=S)NC1=O)(O)O	IYECIXPSVBLTTP-UHFFFAOYSA-N	No	NA	172.011	0
3081769	HP2DDC			C23H27N5O5	CN1C=CCC(=C1)C(=O)NC2=NC(=O)N(C=C2)C3CCC(O3)COC(=O)C4=CN(C=CC4)C	MICHLJWXTWDTGH-UHFFFAOYSA-N	No	1.1	453.201	0
3080657	"ethene; ethyl prop-2-enoate"			C7H12O2	CCOC(=O)C=C.C=C	CGPRUXZTHGTMKW-UHFFFAOYSA-N	Yes	NA	128.084	0
3036007	N-Isobutyl-1,2-diphenylethanolamine			C18H23NO	CC(C)CNC(C1=CC=CC=C1)C(C2=CC=CC=C2)O	AFUDNVRZGPHSQO-UHFFFAOYSA-N	No	3.5	269.178	0
3080725	22032-48-0			C43H78O	CCCCCCCCCCCCCCCCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	UYLSRAUTYHWBOU-OMBIIZNESA-N	No	16.8	610.605	0
3086682	MEN 11420			C45H60N10O14	CC(C)CC(C(=O)O)NC(=O)C1CNC(=O)CC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)NC5C(C(C(C(O5)CO)O)O)NC(=O)C)N	NPSVXOVMLVOMDD-SXRVEDALSA-N	No	-4	964.429	0
3081154	5'-Demethylpiritrexim			C16H17N5O2	CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)O)OC)N)N	SYIGACSDZHBYAQ-UHFFFAOYSA-N	No	1.8	311.138	0
3081485	CDCS			C24H42O8S	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.OS(=O)(=O)O	NTHFOQKLSZUQTR-OICFXQLMSA-N	Yes	NA	490.26	0
3378093	180083-23-2			C32H32N4O3	CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=C4C=C6C(=C5)OCC67CCN(CC7)C	ATQMRMGXINTJHV-UHFFFAOYSA-N	No	5.6	520.247	0
3082253	Hema-ema			C12H20O5	CCOC(=O)C(=C)C.CC(=C)C(=O)OCCO	YXDZNWKMCVFFBD-UHFFFAOYSA-N	Yes	NA	244.131	0
3080794	2-octyl gamma-bromoacetoacetate			C12H21BrO3	CCCCCCC(C)OC(=O)CC(=O)CBr	XYVHUTVZCCRZPW-UHFFFAOYSA-N	No	4.1	292.067	0
3016908	Lerimazoline			C13H18N2	CC1=CC(=C(C(=C1)C)CC2=NCCN2)C	DUHARNKZLBMPBS-UHFFFAOYSA-N	No	1.9	202.147	0
3035239	Cycloplatam			C9H18N2O5Pt	C1CCC(C1)N.C(C(C(=O)[O-])O)C(=O)[O-].N.[Pt+2]	OPWOOOGFNULJAQ-UHFFFAOYSA-L	Yes	NA	429.086	0
3081513	Thca-CoA			C48H80N7O20P3S	CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5C4(C(CC6C5C(CC7C6(CCC(C7)O)C)O)O)C	MNYDLIUNNOCPHG-SDCYZOLESA-N	No	-0.2	1199.439	0
3082487	Catecholine			C11H18INO3	C[N+](C)(C)CC(C1=CC(=C(C=C1)O)O)O.[I-]	QFGQGUUVPIAIJW-UHFFFAOYSA-N	Yes	NA	339.033	0
3052867	UNII-T587ZFV6UM			C26H36ClNO4	CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC.Cl	AWQPJKUSDUHYIX-UHFFFAOYSA-N	Yes	NA	461.233	0
3081306	2-(4-Hydroxyphenoxy)acetic acid-formaldehyde polymer			C9H13NO5	C=O.C1=CC(=CC=C1O)OCC(=O)O.N	XJTOEJPTYBABBZ-UHFFFAOYSA-N	Yes	NA	215.079	0
3085251	Yejuhua lactone			C32H40O8	CC1=CCC2C1C3C(CC(C2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3	DSNIKOZTDZBWKD-XMNJDQQWSA-N	No	2.9	552.272	0
3082318	Ro 7-9749			C15H10FIN2O	C1C(=O)NC2=C(C=C(C=C2)I)C(=N1)C3=CC=CC=C3F	UBSKLVILVGEEON-UHFFFAOYSA-N	No	2.8	379.982	0
3060807	S-1249			C16H25ClN2O2	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2CCO.Cl	ZBNGGCXOSMHCEV-UHFFFAOYSA-N	Yes	NA	312.16	0
3050410	Pramiracetam hydrochloride	D05592		C14H28ClN3O2	CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C.Cl	SVIFGEVWHFNGCZ-UHFFFAOYSA-N	Yes	NA	305.187	0
3492871	triphenyl(phenylethynyl)phosphonium			C26H20P+	C1=CC=C(C=C1)C#C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	ASHQSKHFJGRKOP-UHFFFAOYSA-N	No	6.8	363.13	1
3034635	UNII-MJW34HDB0D			C29H30N4O8	CC1=C(C(=O)C2=C(C1=O)CC3C4C5=C(CC(N4C)C(N3C2CNC(=O)C(=O)C)C#N)C(=O)C(=C(C5=O)OC)C)OC	JNEGMBHBUAJRSX-NOYKIMNZSA-N	No	-0.3	562.206	0
3045375	Lirequinil			C26H25ClN2O3	CCOC1CCN(C1)C(=O)C2=C3C4=C(CCN3C(=O)C(=C2)C5=CC=CC=C5)C=CC(=C4)Cl	CBSWRAUYCIIUEI-FQEVSTJZSA-N	No	3.9	448.155	0
3035036	Peptidoglycan Pentapeptide-mdap3			C40H67N9O21	CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C	IFUAEVRHOAQERC-BQZBOJCTSA-N	No	-9.5	1009.445	0
3080609	Iminoglycine	C15809		C2H3NO2	C(=N)C(=O)O	TVMUHOAONWHJBV-UHFFFAOYSA-N	No	-0.2	73.016	0
3035514	SK&F S-106203			C26H34O4S	C1=CC=C(C=C1)CCCCCCCCC2=CC(=CC=C2)C(CC(=O)O)SCCC(=O)O	IEOUXQMKLRALNJ-DEOSSOPVSA-N	No	6.9	442.218	0
3035894	roxindole mesylate			C24H30N2O4S	CS(=O)(=O)O.C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O	ACXQCFGTCOWPAQ-UHFFFAOYSA-N	Yes	NA	442.193	0
3084036	Oxychlorosene			C20H35ClO4S	CCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O.OCl	STANDTQHKUAYEO-UHFFFAOYSA-N	Yes	NA	406.194	0
3488064	4-oxo-2-azetidinecarboxylic acid			C4H5NO3	C1C(NC1=O)C(=O)O	YSPMLLKKKHCTBN-UHFFFAOYSA-N	No	-1.1	115.027	0
3035195	Sch 29482			C10H13NO4S2	CCSC1=C(N2C(S1)C(C2=O)C(C)O)C(=O)O	LDVDKTLZRGWFID-MPKXYMLHSA-N	No	1.2	275.029	0
3081065	A-80556			C21H19ClF3N3O3	CC1CC(CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F)N.Cl	CDDGYQYMKFYFSM-JGAZGGJJSA-N	Yes	NA	453.107	0
3086228	UNII-L929CBB126			C25H34O3	CCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)CC)C#C	GPKLGCALNRZIDS-AYEDEZQKSA-N	No	4.7	382.251	0
3036436	3-amino-pyrazinoylguanidine			C6H8N6O	C1=CN=C(C(=N1)C(=O)N=C(N)N)N	GTOFYYPYNNNMLP-UHFFFAOYSA-N	No	-1.3	180.076	0
53359	TOLRESTAT	"C01621;D02323"		C16H14F3NO3S	CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC	LUBHDINQXIHVLS-UHFFFAOYSA-N	No	3.7	357.065	0
751	DL-Glyceraldehyde	C02154	HMDB0001051	C3H6O3	C(C(C=O)O)O	MNQZXJOMYWMBOU-UHFFFAOYSA-N	No	-1.6	90.032	0
86583360	G(M3) Ganglioside			C65H118N2O21	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	PFJKOHUKELZMLE-VEUXDRLPSA-N	No	10.1	1262.823	0
60815	REMIFENTANIL	"C08021;D08473"	HMDB0015036	C20H28N2O5	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC	ZTVQQQVZCWLTDF-UHFFFAOYSA-N	No	1.9	376.2	0
2078	alachlor	C10928	HMDB0031766	C14H20ClNO2	CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl	XCSGPAVHZFQHGE-UHFFFAOYSA-N	No	3.5	269.118	0
3050747	Freedom			C27H36ClF3N4O6	CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-].CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl	CVOFKRWYWCSDMA-UHFFFAOYSA-N	Yes	NA	604.228	0
304586	Exotoxin			C22H32N5O19P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COC4C(OC(C(C4O)O)OC(C(C(C(C(=O)O)O)OP(=O)(O)O)O)C(=O)O)CO)O)O	OTLLEIBWKHEHGU-UHFFFAOYSA-N	No	-7	701.143	0
5311102	herbimycin a	C11225		C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-BVXDHVRPSA-N	No	1.8	574.289	0
3591	herbimycin a			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-UHFFFAOYSA-N	No	1.8	574.289	0
68554	Xylazine hydrochloride	D06344		C12H17ClN2S	CC1=C(C(=CC=C1)C)NC2=NCCCS2.Cl	QYEFBJRXKKSABU-UHFFFAOYSA-N	Yes	NA	256.08	0
3516	guaifenesin	D00337	HMDB0004998	C10H14O4	COC1=CC=CC=C1OCC(CO)O	HSRJKNPTNIJEKV-UHFFFAOYSA-N	No	1.4	198.089	0
15851	KETAMINE HYDROCHLORIDE	"C07843;D00711"		C13H17Cl2NO	CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl	VCMGMSHEPQENPE-UHFFFAOYSA-N	Yes	NA	273.069	0
9290	CALCIUM GLUCONATE	"C08133;D00935"		C12H22CaO14	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2]	NEEHYRZPVYRGPP-IYEMJOQQSA-L	Yes	NA	430.064	0
11693	GLYCOPYRROLATE	D00540		C19H28BrNO3	C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]	VPNYRYCIDCJBOM-UHFFFAOYSA-M	Yes	NA	397.125	0
6432052	AMI-25			Fe3O4	[O-2].[O-2].[O-2].[O-2].[Fe+2].[Fe+3].[Fe+3]	WTFXARWRTYJXII-UHFFFAOYSA-N	Yes	NA	231.784	0
24847856	Galactoarabinan			C20H36O14	CC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)OC)O)O)OC)O)O	SATHPVQTSSUFFW-UHFFFAOYSA-N	No	-4.2	500.211	0
5702206	D-NG-Monomethylarginine (D-NMMA)			C9H20N4O4	CC(=O)O.CN=C(N)NCCCC(C(=O)O)N	IKPNWIGTWUZCKM-UHFFFAOYSA-N	Yes	NA	248.148	0
145900	Omeprazole sulfone		HMDB0014012	C17H19N3O4S	CC1=CN=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC	IXEQEYRTSRFZEO-UHFFFAOYSA-N	No	2.2	361.11	0
10112	CALCIUM CARBONATE	"C08129;D00932"		CCaO3	C(=O)([O-])[O-].[Ca+2]	VTYYLEPIZMXCLO-UHFFFAOYSA-L	Yes	NA	99.947	0
49773123	CGGCUCAUCACAACCCA			C160H204N63O117P17	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=C(NC5=O)N)O)OP(=O)(O)OCC6C(C(C(O6)N7C=NC8=C7N=C(NC8=O)N)O)OP(=O)(O)OCC9C(C(C(O9)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)O)O)O	PJJXQECBNVBBPP-UHFFFAOYSA-N	No	-52.7	5406.752	0
23693558	Sodium ferric gluconate complex	D05859		C6H11FeNaO7+3	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+].[Fe+3]	PKNUOQOQWGOWBO-ZBHRUSISSA-M	Yes	NA	273.975	3
656646	Ferlixit	C13511		C18H33FeO21	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Fe+3]	CZNVSLGYWMSMKE-OPDGVEILSA-K	Yes	NA	641.086	0
5361514	Halmark			C25H22ClNO3	CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3	NYPJDWWKZLNGGM-BJKOFHAPSA-N	No	6.2	419.129	0
8928	5,8,11,13,16,19-Hexaoxatricosane			C17H36O6	CCCCOCCOCCOCOCCOCCOCCCC	DKWHHTWSTXZKDW-UHFFFAOYSA-N	No	1.6	336.251	0
75409771	Urofollitropin			C42H65N11O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)C(C)O	ZDRRIRUAESZNIH-BZGUUIOASA-N	No	-1.5	979.426	0
25077405	NAFARELIN			C66H83N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	RWHUEXWOYVBUCI-ITQXDASVSA-N	No	0.8	1321.636	0
5359271	Ethylmorphine	"C07537;D07929"	HMDB0015509	C19H23NO3	CCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1	OGDVEMNWJVYAJL-LEPYJNQMSA-N	No	1.5	313.168	0
1229	1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine			C11H16INO2	CC(CC1=CC(=C(C=C1OC)I)OC)N	BGMZUEKZENQUJY-UHFFFAOYSA-N	No	2.5	321.023	0
135491830	SETHOXYDIM	C18539		C17H29NO3S	CCCC(=NOCC)C1=C(CC(CC1=O)CC(C)SCC)O	CSPPKDPQLUUTND-NBVRZTHBSA-N	No	3.6	327.187	0
453622	D-gamma-Glu-D-Glu			C10H16N2O7	C(CC(=O)NC(CCC(=O)O)C(=O)O)C(C(=O)O)N	OWQDWQKWSLFFFR-PHDIDXHHSA-N	No	-4.3	276.096	0
638088	trans-Stilbene			C14H12	C1=CC=C(C=C1)C=CC2=CC=CC=C2	PJANXHGTPQOBST-VAWYXSNFSA-N	No	4.8	180.094	0
28649	Stilbene oxide			C14H12O	C1=CC=C(C=C1)C2C(O2)C3=CC=CC=C3	ARCJQKUWGAZPFX-UHFFFAOYSA-N	No	2.9	196.089	0
77918	1-Benzylimidazole			C10H10N2	C1=CC=C(C=C1)CN2C=CN=C2	KKKDZZRICRFGSD-UHFFFAOYSA-N	No	1.6	158.084	0
2756	cimetidine	"C06952;D00295"	HMDB0014644	C10H16N6S	CC1=C(N=CN1)CSCCNC(=NC)NC#N	AQIXAKUUQRKLND-UHFFFAOYSA-N	No	0.4	252.116	0
8973	3-Methylglucose			C7H14O6	COC(C(C=O)O)C(C(CO)O)O	RMTFNDVZYPHUEF-XZBKPIIZSA-N	No	-2.9	194.079	0
9885981	Sodium fluorescein			C20H10Na2O5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)[O-])OC5=C3C=CC(=C5)[O-].[Na+].[Na+]	RGPLGPBQJOQFJS-UHFFFAOYSA-L	Yes	NA	376.032	0
101653201	DPLCE			C32H42N6O8S2	CC(C(C(=O)NC1C(=O)NCC(=O)NC(C(=O)NC(CSSC1(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)CC3=CC=CC=C3)N)O	BFZGSKTWVUCQER-VPUKDVHUSA-N	No	-1.2	702.251	0
72172	Bestatin			C16H24N2O4	CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O	VGGGPCQERPFHOB-RDBSUJKOSA-N	No	-1	308.174	0
439518	Amastatin	C01552		C21H38N4O8	CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)O)O)N	QFAADIRHLBXJJS-ZAZJUGBXSA-N	No	-2	474.269	0
3085284	Nonathymulin			C33H54N12O15	CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C1CCC(=O)N1	LIFNDDBLJFPEAN-BPSSIEEOSA-N	No	-10.9	858.383	0
2328	Bentazone	C10965		C10H12N2O3S	CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O	ZOMSMJKLGFBRBS-UHFFFAOYSA-N	No	2.8	240.057	0
622606	Desmethylclomipramine		HMDB0060947	C18H21ClN2	CNCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	VPIXQGUBUKFLRF-UHFFFAOYSA-N	No	4.7	300.139	0
4416	Nafoxidine	C14212		C29H31NO2	COC1=CC2=C(C=C1)C(=C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCCC5	JEYWNNAZDLFBFF-UHFFFAOYSA-N	No	5.8	425.235	0
7221	Benzo[b]thiophene			C8H6S	C1=CC=C2C(=C1)C=CS2	FCEHBMOGCRZNNI-UHFFFAOYSA-N	No	3.1	134.019	0
13032	N-ISOPROPYLANILINE			C9H13N	CC(C)NC1=CC=CC=C1	FRCFWPVMFJMNDP-UHFFFAOYSA-N	No	2.5	135.105	0
452705	Texas red			C31H29ClN2O6S2	C1CC2=C3C(=C4C(=C2)C(=C5C=C6CCC[N+]7=C6C(=C5O4)CCC7)C8=C(C=C(C=C8)S(=O)(=O)Cl)S(=O)(=O)[O-])CCCN3C1	MPLHNVLQVRSVEE-UHFFFAOYSA-N	No	3.4	624.116	0
65191	Sulforhodamine B		HMDB0031987	C27H30N2O7S2	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)[O-]	IOOMXAQUNPWDLL-UHFFFAOYSA-N	No	2.2	558.149	0
12001	N-NITROSO-N-METHYLURETHANE	C19301		C4H8N2O3	CCOC(=O)N(C)N=O	CAUBWLYZCDDYEF-UHFFFAOYSA-N	No	0.2	132.053	0
46713	IN 239			C17H24Br2N2	C[N+]1(CCCC1)CCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]	OUFWPBPWBBMQCV-UHFFFAOYSA-L	Yes	NA	416.029	0
4037	meclofenamic acid	"C07117;D02341"	HMDB0015074	C14H11Cl2NO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl	SBDNJUWAMKYJOX-UHFFFAOYSA-N	No	5.2	295.017	0
129628751	hexamethylpropylene amine			C9H19N	CC(=C(C)C(C)(C)C)CN	MQJAWAQERVGUMA-BQYQJAHWSA-N	No	2.7	141.152	0
9552071	Exametazime	D01109		C13H28N4O2	CC(C(=NO)C)NCC(C)(C)CNC(C)C(=NO)C	BPNZYADGDZPRTK-UDUYQYQQSA-N	No	1.4	272.221	0
6335487	Ringer's lactate			C3H6CaCl4KNa2O3	CC(C(=O)O)O.[Na].[Na+].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[Ca+2]	ZEWYCNBZMPELPF-UHFFFAOYSA-J	Yes	NA	356.81	0
25674	L-Ethionine	C11227		C6H13NO2S	CCSCCC(C(=O)O)N	GGLZPLKKBSSKCX-YFKPBYRVSA-N	No	-1.5	163.067	0
9032	POTASSIUM CYANIDE			CKN	[C-]#N.[K+]	NNFCIKHAZHQZJG-UHFFFAOYSA-N	Yes	NA	64.967	0
27435	Oxazolone			C12H11NO3	CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2	SJHPCNCNNSSLPL-UHFFFAOYSA-N	No	2.1	217.074	0
16211504	Sensitizer			Cl2H14N4OPd	N.N.N.N.O.Cl[Pd]Cl	WVCXSPJPERKPJS-UHFFFAOYSA-L	Yes	NA	261.958	0
6264	2,4-Dinitrofluorobenzene			C6H3FN2O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F	LOTKRQAVGJMPNV-UHFFFAOYSA-N	No	1.6	186.008	0
39929	2,3,7,8-TETRACHLORODIBENZOFURAN	C18104		C12H4Cl4O	C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl	KSMVNVHUTQZITP-UHFFFAOYSA-N	No	6.5	305.899	0
11790	7,8-Benzoflavone			C19H12O2	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3	VFMMPHCGEFXGIP-UHFFFAOYSA-N	No	4.8	272.084	0
517055	sodium benzoate	D02277		C7H5NaO2	C1=CC=C(C=C1)C(=O)[O-].[Na+]	WXMKPNITSTVMEF-UHFFFAOYSA-M	Yes	NA	144.019	0
5352425	Lead	C06696		Pb	[Pb]	WABPQHHGFIMREM-UHFFFAOYSA-N	No	NA	207.977	0
9548828	Taxane			C20H36	CC1CCCC2(C1CC3CCC(C(C3(C)C)CC2)C)C	DKPFODGZWDEEBT-QFIAKTPHSA-N	No	8.1	276.282	0
4212	mitoxantrone	"C11195;D08224"	HMDB0015335	C22H28N4O6	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	KKZJGLLVHKMTCM-UHFFFAOYSA-N	No	1	444.201	0
3035221	93772-82-8			C20H38O2	CCCCCCCCCCCCCCCCCC=CC(=O)O	FIKTURVKRGQNQD-UHFFFAOYSA-N	No	9.2	310.287	0
32051	zinc ion	C00038	HMDB0015532	Zn+2	[Zn+2]	PTFCDOFLOPIGGS-UHFFFAOYSA-N	No	NA	63.929	2
6931101	4-nitrophenylacetate			C8H6NO4-	C1=CC(=CC=C1CC(=O)[O-])[N+](=O)[O-]	YBADLXQNJCMBKR-UHFFFAOYSA-M	No	2	180.03	-1
5042	rebamipide	D01121		C19H15ClN2O4	C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl	ALLWOAVDORUJLA-UHFFFAOYSA-N	No	2.4	370.072	0
5366506	Spirilloxanthin	C15881		C42H60O2	CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C=CCC(C)(C)OC	VAZQBTJCYODOSV-HZUCFJANSA-N	No	13.9	596.459	0
2723920	Potassium oxonate	C15997		C4H2KN3O4	C1(=NC(=O)NC(=O)N1)C(=O)[O-].[K+]	IAPCTXZQXAVYNG-UHFFFAOYSA-M	Yes	NA	194.968	0
4604	Oxonic Acid			C4H3N3O4	C1(=NC(=O)NC(=O)N1)C(=O)O	RYYCJUAHISIHTL-UHFFFAOYSA-N	No	-1	157.012	0
141643	2-fluoropyrimidine			C4H3FN2	C1=CN=C(N=C1)F	WAVYAFBQOXCGSZ-UHFFFAOYSA-N	No	0	98.028	0
36314	paclitaxel	D00491	HMDB0015360	C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-MZXODVADSA-N	No	2.5	853.331	0
23681030	Sodium tetraethylborate			C8H20BNa	[B-](CC)(CC)(CC)CC.[Na+]	SZSBMTRYJRHYNI-UHFFFAOYSA-N	Yes	NA	150.156	0
31651	DIMETHYLTIN			C2H6Sn	C[Sn]C	PWEVMPIIOJUPRI-UHFFFAOYSA-N	No	NA	149.949	0
12310947	aldrin			C12H8Cl6	C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl	QBYJBZPUGVGKQQ-SJJAEHHWSA-N	No	4.5	363.873	0
3048	ENDRIN		HMDB0031211	C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-UHFFFAOYSA-N	No	3.7	379.868	0
3589	heptachlor	C14185		C10H5Cl7	C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl	FRCCEHPWNOQAEU-UHFFFAOYSA-N	No	4.3	371.818	0
33772	OXYCHLORDANE		HMDB0059571	C10H4Cl8O	C12C(C(C3(C1O3)Cl)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	VWGNQYSIWFHEQU-UHFFFAOYSA-N	No	4.2	423.771	0
4211	mitotane	D00420	HMDB0014786	C14H10Cl4	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	JWBOIMRXGHLCPP-UHFFFAOYSA-N	No	6.2	319.951	0
6294	p,p'-DDD	C06636		C14H10Cl4	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	AHJKRLASYNVKDZ-UHFFFAOYSA-N	No	6.2	319.951	0
13089	O,P'-DDT	C14187		C14H9Cl5	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	CVUGPAFCQJIYDT-UHFFFAOYSA-N	No	6.7	353.912	0
54698175	Flocoumafen	"D07134;C18696"		C33H25F3O4	C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F	KKBGNYHHEIAGOH-UHFFFAOYSA-N	No	7.7	542.17	0
2900	Isocycloheximide			C15H23NO4	CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C	YPHMISFOHDHNIV-UHFFFAOYSA-N	No	0.5	281.163	0
129010996	Rennie			C2H4Ca2MgO6+6	C(=O)(O)O.C(=O)(O)O.[Mg+2].[Ca+2].[Ca+2]	IQCWHHQNSNEWAP-UHFFFAOYSA-N	Yes	NA	227.911	6
5284627	topiramate	"C07502;D00537"	HMDB0005034	C12H21NO8S	CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C	KJADKKWYZYXHBB-XBWDGYHZSA-N	No	-0.8	339.099	0
16131656	SIVMac			C143H240N44O51S	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(CCCNC(=N)N)N	FLNVBBPBGKOJHN-KKAOYSRWSA-N	No	-25.9	3422.729	0
13836	Chlormequat chloride			C5H13Cl2N	C[N+](C)(C)CCCl.[Cl-]	UHZZMRAGKVHANO-UHFFFAOYSA-M	Yes	NA	157.043	0
62698	Dextrin		HMDB0006857	C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-MRCIVHHJSA-N	No	-6.9	504.169	0
6209	CHOLINE CHLORIDE			C5H14ClNO	C[N+](C)(C)CCO.[Cl-]	SGMZJAMFUVOLNK-UHFFFAOYSA-M	Yes	NA	139.076	0
25181386	Glucose ammonia			C6H16ClNO6	C(C1C(C(C(C(O1)O)O)O)O)O.[NH4+].[Cl-]	XGPSTANJWFKKMZ-DUMCKRSRSA-N	Yes	NA	233.067	0
443013	Lignans	C10871	HMDB0031452	C22H22O8	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O	YJGVMLPVUAXIQN-BCVBHCCTSA-N	No	2	414.131	0
854026	Huperzine A			C15H18N2O	CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3	ZRJBHWIHUMBLCN-YQEJDHNASA-N	No	0	242.142	0
3080759	Triiodothyronine glucuronide		HMDB0010346	C21H20I3NO10	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)OC3C(C(C(C(O3)C(=O)O)O)O)O	YYFGGGCINNGOLE-ZDXOGFQLSA-N	No	0.2	826.822	0
3074943	GCC-AP0341			C10H10ClN5S	CNC(=S)N1C(=NC(=N1)C2=CC=C(C=C2)Cl)N	PWDDJOGPFSDPEK-UHFFFAOYSA-N	No	2.8	267.035	0
3036607	1-Methylyohimbine			C22H29IN2O3	CN1C2=CC=CC=C2C3=C1C4CC5C(CCC(C5C(=O)OC)O)CN4CC3.I	WJMMXLIYALYDFB-HXBJQTCSSA-N	Yes	NA	496.122	0
3033333	Enpiroline			C19H18F6N2O	C1CCNC(C1)C(C2=CC(=NC(=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)O	OCVRKDMRZFCUEE-RHSMWYFYSA-N	No	3.9	404.132	0
3035469	FR 66980			C16H17N3O7	CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C=O)N(C2)O3)COC(=O)N)O	GBDZIDKLGSDRFT-UHFFFAOYSA-N	No	-1.2	363.107	0
3034472	4-((N-Acetyl-L-tyrosyl)amino)benzoic acid			C18H18N2O5	CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC2=CC=C(C=C2)C(=O)O	KBMLOINBCRNELT-INIZCTEOSA-N	No	0.8	342.122	0
3073217	Epicochlioquinone A			C30H44O8	CCC(C)C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C)OC(=O)C	UWSYUCZPPVXEKW-UDLMDNSSSA-N	No	3.4	532.304	0
3246540	Bicyclomycin			C12H18N2O7	CC(CO)(C(C12C(=O)NC(C(=C)CCO1)(C(=O)N2)O)O)O	WOUDXEYYJPOSNE-GMEFYDFLSA-N	No	-2.9	302.111	0
3025787	142642-31-7			C25H35NO5S	CC(C)C1=C(C(=CC=C1)C(C)C)OC(=O)NS(=O)(=O)OC2=C(C=CC=C2C(C)C)C(C)C	MHCQGCLTFBMETG-UHFFFAOYSA-N	No	7.4	461.224	0
3082106	Tri-gly-oxytocin			C49H75N15O15S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	GSQPHYUVUWFHDE-XIJIAEDBSA-N	No	-4.5	1177.501	0
3082635	Preprosomatostatin (25-34)			C52H83N17O15	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(C)N	ADCBSVIQBANETM-ZAHNMYRBSA-N	No	-7.2	1185.625	0
3035918	AC1MI081			C41H50N10O12	CC(C(=O)CC(C(C(=O)N(C=C1CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N)N(C)C(=O)C(CC5=CC(=CC=C5)O)NC(=O)C(C)N)N	JDBFIOJXHILWCK-JJPILVDZSA-N	No	-3.7	874.361	0
3034842	DT-Glu			C47H72O19	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C(=O)O)O)O)O)O)O	DBYXZCXUSIFREJ-LMCJYOGESA-N	No	1.5	940.467	0
3080965	Poly(N-isopropylacrylamide-N-tert-butylacrylamide)copolymer			C13H24N2O2	CC(C)NC(=O)C=C.CC(C)(C)NC(=O)C=C	QXHHDDQALLLOJV-UHFFFAOYSA-N	Yes	NA	240.184	0
3017325	PATP			C11H13N3O	C1CN(CC=C1)NC(=O)C2=CC=NC=C2	JBPWDTQELHPIPV-UHFFFAOYSA-N	No	1.1	203.106	0
3035424	Tryptophan-tryptophan quinone			C22H20N4O6	C1=CC=C2C(=C1)C(=C(N2)C3=CC(=C(C4=NC(=N)C(=C34)CCC(=O)O)O)O)CC(C(=O)O)N	FBZAAMONQBDWHA-UHFFFAOYSA-N	No	-2	436.138	0
3080596	Thyroxamine			C14H11I4NO2	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CCN	NMRKJTPVKAFIII-UHFFFAOYSA-N	No	5	732.697	0
3017952	N-(2-Methylaminocyclopentyl)-N-(3,4-dichlorophenyl)propanamide			C15H20Cl2N2O	CCC(=O)N(C1CCCC1NC)C2=CC(=C(C=C2)Cl)Cl	DJHNZQSKIXGMRQ-UHFFFAOYSA-N	No	3.6	314.095	0
3080889	62414-75-9			C12H15NO7S	CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)N=C=S	RCHZRAFPHKCWRI-WYUUTHIRSA-N	No	1.2	317.057	0
3036068	2-Cieglu			C16H23N5O8S	C1=C(NC=N1)C(CC(=O)O)SCC(C(=O)N(CC(=O)O)C(=O)CCC(C(=O)O)N)N	LISSZDOYKZVZMS-HBEAOTSJSA-N	No	-7.5	445.127	0
3036021	129625-34-9			C10H8F3N3O4S	COC(=O)NC(=S)NC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]	SOBJHZWSIPYINO-UHFFFAOYSA-N	No	3	323.019	0
3035794	CI 628M			C26H26N2O4	C1CCN(C1)CCOC2=CC=C(C=C2)C(=C(C3=CC=CC=C3)[N+](=O)[O-])C4=CC=C(C=C4)O	DROOOXRILCVVJC-OCEACIFDSA-N	No	5.8	430.189	0
3081636	Tnrnflrfamide			C48H75N17O11	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)N	YAUWLGCATULGNL-KNECAJLFSA-N	No	-4.7	1065.583	0
3085112	5-Ethyl-dump			C11H17N2O8P	CCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O	PKJQLAZOOFOCPH-VGMNWLOBSA-N	No	-2.4	336.072	0
3081373	490-51-7			C12H20O9	C1=COC(C(C1O)OC2C(C(C(C(O2)CO)O)O)O)CO	HNXRLRRQDUXQEE-SVXPYECESA-N	No	-3.1	308.111	0
3037886	METAZOCINE			C15H21NO	CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O	YGSVZRIZCHZUHB-NZVBXONLSA-N	No	1.8	231.162	0
3033932	Kni 174			C36H45N5O7S	CC1(C(N(CS1)C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(=O)NC(C)(C)C)C	UFSMRNQSQSGJII-RDMYVLJUSA-N	No	3.1	691.304	0
3034047	Tropatepine			C22H23NS	CN1C2CCC1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2	JOQKFRLFXDPXHX-HDICACEKSA-N	No	4.8	333.155	0
3060327	sophocarpine hydrobromide			C15H23BrN2O	C1CC2CN3C(CC=CC3=O)C4C2N(C1)CCC4.Br	NBBQEIQEBNYSFK-PUILLJIJSA-N	Yes	NA	326.099	0
3035626	Vinzolidine			C48H58ClN5O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C1(C8N6C)C(=O)N(C(=O)O1)CCCl)OC(=O)C)CC)OC)C(=O)OC)O	MMRCWWRFYLZGAE-UHFFFAOYSA-N	No	4.5	883.392	0
3082665	113516-70-4			C17H21N5O6S	CCCN(CCCS(=O)(=O)O)C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)[N+](=O)[O-])O	DSOBYSHRIJISFE-UHFFFAOYSA-N	No	2.8	423.121	0
3082580	110719-58-9			C17H20FN3O2	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C=O	RZFDKMXDZDVEQQ-UHFFFAOYSA-N	No	1.9	317.154	0
3081433	Copper(II)-iminodiacetate			C4H5CuNO4	C(C(=O)[O-])NCC(=O)[O-].[Cu+2]	KBRWUTUSBJVEEN-UHFFFAOYSA-L	Yes	NA	193.951	0
3035729	K 152564			C11H23N2O+	CCCCOC(=CN(C)C)C=[N+](C)C	HZGQVBNAYNHMPZ-UHFFFAOYSA-N	No	1.6	199.181	1
3270262	Sodium ethenesulfonate	D04825		C2H3NaO3S	C=CS(=O)(=O)[O-].[Na+]	BWYYYTVSBPRQCN-UHFFFAOYSA-M	Yes	NA	129.97	0
3036457	N-(3-(Dimethylamino)-2-propoxy-2-propenylidene)-N-methylmethanaminium			C10H21N2O+	CCCOC(=CN(C)C)C=[N+](C)C	ZAHXYMZLOIUULI-UHFFFAOYSA-N	No	1.3	185.165	1
3033729	CCRIS 2171			C7H6Cl5NO2S	C(C(C(=O)O)N)SC(=C(C(=C(Cl)Cl)Cl)Cl)Cl	GEAIQETWXSVTMO-KEZSNRNCSA-N	No	1.2	344.853	0
3082053	Dds-dsa			C20H18N2Na2O8S	C1=CC(=CC=C1NC(=O)CCC(=O)[O-])S(=O)(=O)C2=CC=C(C=C2)NC(=O)CCC(=O)[O-].[Na+].[Na+]	ARYLBQOVLQRPOG-UHFFFAOYSA-L	Yes	NA	492.058	0
3068364	Nco 650	D11103		C19H30ClN3O2	CC(C)(C)C1=CC=C(C=C1)OC(=O)C2CCC(CC2)CN=C(N)N.Cl	RBXZATCLMSBPGG-UHFFFAOYSA-N	Yes	NA	367.203	0
3083323	140486-68-6			C28H35N7O9	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)NC(=O)OCCCNC(CCC(=O)N)C(=O)O)OC	OIUSYCOEKIPOMN-SFHVURJKSA-N	No	-1.2	613.25	0
3029500	58851-65-3			C15H23NO3	CC(C)NC1CC2=C(C=CC(=C2CC1O)OC)OC	FSUXVGRIGKTUEN-UHFFFAOYSA-N	No	2	265.168	0
3037212	UNII-83SWN21920			C15H22N4O2S2	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC=C)C	WNCAVNGLACHSRZ-KAMYIIQDSA-N	No	0.9	354.118	0
3086133	Trioxacarcin B			C42H54O21	CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C5C(=C(C=C4C(=C23)OC)C)C6C7C(O5)(C(C(O6)(O7)C(OC)OC)(CO)O)OC8CC(C(C(O8)C)(C(=O)C)O)O)O)O)(C)O)OC(=O)C	CQJDAANTQZISCH-HTEYAJGQSA-N	No	-0.7	894.316	0
3080793	Ribavirin 2',3',5'-triacetate			C14H18N4O8	CC(=O)OCC1C(C(C(O1)N2C=NC(=N2)C(=O)N)OC(=O)C)OC(=O)C	XVXXBJKZJDPHAU-ZHSDAYTOSA-N	No	-0.7	370.112	0
3034745	T-2 toxin tetraol			C15H22O6	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)CO	ZAXZBJSXSOISTF-ZSTBYQRGSA-N	No	-2.1	298.142	0
3018333	4-Iodobenzoylacebutolol			C21H25IN2O4	CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)I)C(=O)C)O	XXWRJQCENSSDFR-UHFFFAOYSA-N	No	3.2	496.086	0
3080637	7319-55-3			C44H86NO8P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	NMJCSTNQFYPVOR-UHFFFAOYSA-N	No	14.7	787.609	0
3037018	130116-03-9			C16H22N2OS2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=NNC(=S)S2	MYNMGQGXYYHMEX-UHFFFAOYSA-N	No	5.6	322.117	0
3081020	112740-74-6			C15H25N3O	CCN(CC)CCNC(=O)C1=CC(=C(C(=C1)C)N)C	WJHLJDJXJNOVDR-UHFFFAOYSA-N	No	2	263.2	0
3083115	EMD 52297			C39H59N11O7	CCC(C)C(C(=O)NCN1N=CN=N1)NC(=O)CC(C(CC2CCCCC2)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O	LXFRBEWNYDBACO-UHFFFAOYSA-N	No	4.6	793.46	0
3084037	CACTINOMYCIN			C63H88N12O16	CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N)C)C(C)C)C)C	QCXJFISCRQIYID-IAEPZHFASA-N	No	4.1	1268.644	0
3080878	Succinyl-alanyl-alanine-4-nitroanilide			C16H20N4O7	CC(C(=O)NC(=O)C(C)NC(=O)CCC(=O)O)NC1=CC=C(C=C1)[N+](=O)[O-]	DNCSTUPZDLYLHH-UWVGGRQHSA-N	No	0.4	380.133	0
3032602	Hexafluoroacetone sesquihydrate			C6H6F12O5	C(=O)(C(F)(F)F)C(F)(F)F.C(=O)(C(F)(F)F)C(F)(F)F.O.O.O	VAIZVCMDJPBJCM-UHFFFAOYSA-N	Yes	NA	386.002	0
3082194	Udp-glcnaca			C17H25N3O18P2	CC(=O)NC1C(C(C(OC1O)C(=O)OC2C(OC(C2O)N3C=CC(=O)NC3=O)COP(=O)(O)OP(=O)(O)O)O)O	AKKXQVKPGGLDKG-RZXYNZDGSA-N	No	-6.6	621.061	0
3035575	Sch 40853			C18H18ClNO	C1CC2=CC=CC=C2C3C1NCCC4=CC(=C(C=C34)O)Cl	NVHUFRKDLSFBFZ-AEFFLSMTSA-N	No	4	299.108	0
3038507	S 30972-1			C27H32Cl2N4O5	CC1=C2C(=CC3=C1C=CN=C3C(=O)NCCN(C)C)C4=C(N2C)C=CC(=C4)OC(=O)CCCC(=O)O.Cl.Cl	NSBSOMWCNYNCBD-UHFFFAOYSA-N	Yes	NA	562.175	0
3037287	72601-96-8			C5H9N5S	CN(C)C(=S)NC1=NC=NN1	KNEGMHZEWUHXPO-UHFFFAOYSA-N	No	0.1	171.058	0
3083954	Dibutylamine hydrochloride			C8H20ClN	CCCCNCCCC.Cl	ODYNBECIRXXOGG-UHFFFAOYSA-N	Yes	NA	165.128	0
3034667	566-96-1			C27H44O	CC(C)CCCC(C)C1CCC2C1(CC=C3C2=CCC4C3(CCC(C4)O)C)C	MZGLFGZLQGCELA-XTGBIJOFSA-N	No	7.7	384.339	0
3047842	AC1MILVY			C21H29Cl2N3O2	C1=CC=NC(=C1)CCOCCCCCCNCC(C2=CC(=C(C(=C2)Cl)N)Cl)O	NUBLQEKABJXICM-HXUWFJFHSA-N	No	3.4	425.164	0
3036653	4-Iodophenyltrimethylammonium			C9H13I2N	C[N+](C)(C)C1=CC=C(C=C1)I.[I-]	PREDIBNDLXJCTG-UHFFFAOYSA-M	Yes	NA	388.914	0
3035974	LY 233053			C8H13N5O2	C1CNC(CC1CC2=NNN=N2)C(=O)O	FAAVTENFCLADRE-NTSWFWBYSA-N	No	-2.6	211.107	0
3034083	SKF 108922			C34H50N4O7	CC(C)C(CO)NC(=O)C(C(C)C)NC(=O)C(C)CC(C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)OCC2=CC=CC=C2)O	SXCKAQFFUIJSCM-UHFFFAOYSA-N	No	4.2	626.368	0
3049916	CTK5F1577			C20H19Cl2N3O3	C1=CC=C(C=C1)C(=O)C2=C[N+](=CC=C2)COC[N+]3=CC=CC=C3C=NO.[Cl-].[Cl-]	WEOUPFRRXAHWCD-UHFFFAOYSA-M	Yes	NA	419.08	0
3085818	Ro 5-6669			C17H15ClN2O2	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)OC	KWAMGWDRGYTEOJ-UHFFFAOYSA-N	No	3.1	314.082	0
3081749	AC1MIXHI			C44H44O16	CCOCCC(=O)OC1=C2C3=C(C4=C1C=CC(=C4)OC5C(C6C(C(O5)C)OC(O6)C7=CC=CC=C7)OC8C(C(C(C(O8)C)O)OC)O)OC(=O)C9=C(C=CC(=C93)OC2=O)C	QRWUHWVLCGLLOK-UHFFFAOYSA-N	No	4.3	828.263	0
3081694	121559-53-3			C5H9F3O4S	COCCOS(=O)(=O)CC(F)(F)F	DISXNVGIQYXZRE-UHFFFAOYSA-N	No	0.6	222.017	0
3084410	Trebenzomine HCl	D06205		C12H18ClNO	CC1C(CC2=CC=CC=C2O1)N(C)C.Cl	FUSALJQLPCXPMH-UHFFFAOYSA-N	Yes	NA	227.108	0
3006985	UNII-90OV2WY8JF			C15H15ClN6S2	CC(=NNC(=S)NNC(=S)NC1=CC=CC=C1Cl)C2=CC=CC=N2	YYLKOELWSMRYHV-UHFFFAOYSA-N	No	3.3	378.049	0
3081797	Trehalostatin			C13H22N2O10	C(C1C(C(C(C(O1)NC2=NC3C(O2)C(C(C3(CO)O)O)O)O)O)O)O	NRKVPNOUINUNKY-UXTOMXPUSA-N	No	-4.8	366.127	0
3081491	3-Chloroacetylpyridine-adenine dinucleotide			C22H27ClN6O14P2	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)[O-])C(=O)CCl	CLRURTWFYZNXCP-RBEMOOQDSA-N	No	-3.4	696.075	0
3085151	Fpl 52694			C16H18NaO6+	CCCC1=C2C(=C(C=C1)OCC(C)O)C(=O)C=C(O2)C(=O)O.[Na+]	QSTOKIKCZVNKGI-UHFFFAOYSA-N	Yes	NA	329.1	1
3080577	3,5-Diiodo-tyrosyl-3,5-diiodo-tyrosine			C18H16I4N2O5	C1=C(C=C(C(=C1I)O)I)CC(C(=O)NC(CC2=CC(=C(C(=C2)I)O)I)C(=O)O)N	LTKNDEMGPUWUJG-KBPBESRZSA-N	No	1	847.724	0
3081435	Ferric dtpa			C14H21FeN3O10	[H+].[H+].[H+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+2]	RASZKSWRZUIIQJ-UHFFFAOYSA-L	Yes	NA	447.058	0
3035665	3,4-Premercapturic acid			C11H14BrNO4S	CC(=O)NC(CSC1C=C(C=CC1O)Br)C(=O)O	ZQHJIBWLHAGDPQ-IDKOKCKLSA-N	No	0.6	334.983	0
3037176	K 152848			C9H19N2O+	CCOC(=CN(C)C)C=[N+](C)C	FNVRCLNIRNPIEW-UHFFFAOYSA-N	No	0.7	171.15	1
3036948	MDL 80478			C14H16FeS	CC(C1=C[CH-]C=C1)SC(C)C2=C[CH-]C=C2.[Fe+2]	BAWCBYSSERFTKX-UHFFFAOYSA-N	Yes	NA	272.032	0
3083412	Aucl(S2CPEt3)			C7H15AuClPS2	CCP(=C([S-])[S-])(CC)CC.[Cl-].[Au+3]	XTDFYBQGYCNHPI-UHFFFAOYSA-K	Yes	NA	425.971	0
3085120	AC1MJ3WE			C17H22N2S	CN1CC(CC2C1CC3C=NC4=CC=CC2=C34)CSC	HTTWFXZXQBCZOJ-UHFFFAOYSA-N	No	2.4	286.15	0
3081658	B3852			C55H74F3N15O11	C1CC(N(C1)C(=O)C(CCCN=C(N)N)N)C(=O)N2CC(CC2C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)C(F)(F)F)O	VZNNVEYSLFAINP-ZGZDMDBZSA-N	No	-0.9	1177.564	0
3033888	Ranitidine N-oxide			C13H22N4O4S	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-]	DFJVUWAHTQPQCV-MDWZMJQESA-N	No	-0.3	330.136	0
3034401	RA VII			C41H50N6O9	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)C	MBQKTLYFUYNAPZ-FEZMQHRXSA-N	No	3.3	770.364	0
3085268	Rebaudioside C			C44H70O22	CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O	QSRAJVGDWKFOGU-RYUVMFHASA-N	No	-2.3	950.436	0
3081424	Molybdenocene dichloride			C10H10Cl2Mo	[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Cl-].[Cl-].[Mo+4]	KJXKHGDHXCOQTK-UHFFFAOYSA-L	Yes	NA	297.921	0
3081533	AC1MIX3N			C30H24FeN3O15	[H+].[H+].[H+].C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)[O-])[O-])NC(=O)C3=C(C(=CC=C3)[O-])[O-])NC(=O)C4=C(C(=CC=C4)[O-])[O-].[Fe+3]	NGILTSZTOFYVBF-UHFFFAOYSA-K	Yes	NA	722.056	0
3334923	p-Nitrophenyl-alpha-D-maltoside			C18H25NO13	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O	IAYJZWFYUSNIPN-UHFFFAOYSA-N	No	-2.6	463.133	0
3081746	127521-69-1			C31H51NO8	CCC1C(C=C(C=CC(=O)C(CC(C(C(CCC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)CC=O)C)C)CO	IBYMOKAONAMZRG-ADXSEDMUSA-N	No	2.9	565.361	0
3082804	116589-63-0			C12H20O8	CC(CO)O.CC(=C)C(=O)OC.C(=CC(=O)O)C(=O)O	SSWNFQJXXJRIRY-UHFFFAOYSA-N	Yes	NA	292.116	0
3017161	59875-58-0			C26H27N3O6	CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN(C)CC3=CC=CC=C3	GROZWIBBDLLXKU-UHFFFAOYSA-N	No	4.3	477.19	0
3086547	Renzapride			C16H22ClN3O2	COC1=CC(=C(C=C1C(=O)NC2CCN3CCCC2C3)Cl)N	GZSKEXSLDPEFPT-HZMBPMFUSA-N	No	2.1	323.14	0
3061968	WR 225448 succinate			C27H32F3N3O6	CC1=C2C(=C(C=C(C2=NC=C1)NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F.C(CC(=O)O)C(=O)O	VMXINWSRRNXJPQ-UHFFFAOYSA-N	Yes	NA	551.224	0
3032769	trans-Broparestrol			C22H19Br	CCC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Br)C3=CC=CC=C3	OQCYTSHIQNPJIC-QURGRASLSA-N	No	7.4	362.067	0
3083174	Fce-26506			C19H20N4O2	C1C2C(=CC(CN2)CN3CC(=O)NC(=O)C3)C4=C5C1=CNC5=CC=C4	SOSJSMNIBOSKML-BDJLRTHQSA-N	No	0.6	336.159	0
3246581	NCGC00014611			C27H30N2O9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=N)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	BLLIIPIJZPKUEG-RUHBSJOASA-N	No	1.4	526.195	0
3080655	AC1MIVFX			AlH3Mg2O11Si3	[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Mg+2].[Mg+2].[Al+3].[Si+4].[Si+4].[Si+4]	BKLKIJWIAKOKOV-UHFFFAOYSA-K	Yes	NA	337.85	0
3084148	Indium nitrate hydrate			H2InN3O10	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.[In+3]	YZZFBYAKINKKFM-UHFFFAOYSA-N	Yes	NA	318.878	0
3081454	Chlorocruoroporphyrin			C33H32N4O5	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=CO)C(=N5)C=C1N2)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C	POTJEWVOMCSKSL-UHFFFAOYSA-N	No	1	564.237	0
3078105	UNII-IR6XYD8SAX			C15H15NO4	C1C(C2=C(CN1)C(=C(C=C2)O)O)C3=CC(=C(C=C3)O)O	FULLEMQICAKPOE-JTQLQIEISA-N	No	1.4	273.1	0
3082361	Poly(methyl methacrylate)-poly(gamma-benzylglutamate) copolymer			C17H23NO6	CC(=C)C(=O)OC.C1=CC=C(C=C1)COC(=O)CCC(C(=O)O)N	KBGGVPIWNPZPJF-PPHPATTJSA-N	Yes	NA	337.153	0
3066824	57202-76-3			C17H22N2S	CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC	HEZLHSNBFOCKCQ-YTXUZFAGSA-N	No	3.3	286.15	0
3002335	NSC101316			C33H25N3O3	C1=CC=C(C=C1)C(=C2C3C=C(C2C4C3C(=O)NC4=O)C(C5=CC=CC=C5)(C6=CC=CC=N6)O)C7=CC=CC=N7	DNTHHIVFNQZZRD-RQZHXJHFSA-N	No	3.1	511.19	0
3018631	norastemizole hydrobromide			C19H23Br2FN4	C1CNCCC1NC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F.Br.Br	IVXYTQSEWOVUDL-UHFFFAOYSA-N	Yes	NA	486.025	0
3035942	CHEMBL48450			C16H21IN2O2	CCN1CCCC1CNC(=O)C2=CC(=CC3=C2OCC3)I	SXAMDWYVBFWJLU-ZDUSSCGKSA-N	No	2.8	400.065	0
3080564	Angustifoline			C14H22N2O	C=CCC1C2CC(CN1)C3CCCC(=O)N3C2	VTIPIBIDDZPDAV-FVCCEPFGSA-N	No	1.4	234.173	0
3081781	Contortumine			C30H41NO6	CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC	AVBUZBLOHGCPMP-UHFFFAOYSA-N	No	3.4	511.293	0
3035008	Aflatoxin B1 diol	C19588	HMDB0060430	C17H14O8	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C(C(OC5OC4=C1)O)O	JRZBEIPOZPNWID-KFZJALRRSA-N	No	-0.2	346.069	0
3083373	Cyclo-cadagac			C33H45N9O12S3	CC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)N(C(C=S)C(=O)O)C(=O)C(CC(=O)O)NC(=O)C=NC(=O)C(CC1=CC(C(C=C1)(C(=O)C2NCCS2)N)(C)C)N	UDZHUQMVVWWJPN-YUSQJHAHSA-N	No	-8.1	855.235	0
3081026	AC1MIW6C			C18H15ClN2O	C1CCC2=C(C1)C3=C(N=CC=C3)N(C2=O)C4=CC(=CC=C4)Cl	XQDBHERLTPJYRS-UHFFFAOYSA-N	No	3.9	310.087	0
3036235	Dibenzoyl thiamine	D09200		C26H26N4O4S	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C	AZJUFRDUYTYIHV-NKFKGCMQSA-N	No	3.8	490.167	0
3067465	Antibiotic DC 45A			C42H52O20	CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C5C(=C(C=C4C(=C23)OC)C)C6C7C(O5)(C8(CO8)C(O6)(O7)C(OC)OC)OC9CC(C(C(O9)C)(C(=O)C)O)O)O)O)(C)O)OC(=O)C	VVCYZYSLUSSELI-UHFFFAOYSA-N	No	0.3	876.305	0
3081738	126722-78-9			C47H72N10O13	CCC(C)C(C(=O)N(C(=O)CCNC(=O)C(CC1=CC=CC=C1)NC(=O)N2CCC(CC2)N)C(=O)CC(C(CC3CCCCC3)N)O)NCC4=CN=C(N=C4N)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	CJGVCWKXZSDVRK-DFQVXBJQSA-N	Yes	NA	984.528	0
3073466	Ethyl 4-((4-chlorophenyl)amino)-6-methyl-2-oxo-3-cyclohexene-1-carboxylate			C16H18ClNO3	CCOC(=O)C1C(CC(=CC1=O)NC2=CC=C(C=C2)Cl)C	ZFZVDLVOKFHIGR-UHFFFAOYSA-N	No	3.7	307.098	0
3033942	34424-57-2			C20H32	CC1CC23CCC4C(CC=CC4(C2CCC1C3)C)(C)C	IODSADAHQKFXES-CCJFMQDPSA-N	No	7.2	272.25	0
3080592	Chlormadinol acetate			C23H31ClO4	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(CCC34C)O)Cl)C)OC(=O)C	QQEHDZXXCDSAFE-JBSAMAPISA-N	No	3.7	406.191	0
3086239	AC1MJ5U7			C30H65N2O3+	CCCCCCCCCCCC[N+](C)(C)CC(=O)O.CCCCCCCCCCCC[N+](C)(C)[O-]	KMCBHFNNVRCAAH-UHFFFAOYSA-O	Yes	NA	501.5	1
3034801	Toxin T-2 triol			C20H30O7	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)CO	DDAUKBBLCGQHIP-VFVREVADSA-N	No	-0.2	382.199	0
3083164	Boc-phe-pro-boroarg-OH			C34H53BN6O6	B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CCCN=C(N)N)N4CCCC4(C(=O)C(CC5=CC=CC=C5)NC(=O)OC(C)(C)C)C(=O)N	DBZJJKRAENLJIA-XOQVERFLSA-N	No	NA	652.412	0
3080632	Stigmast-7-enol			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	YSKVBPGQYRAUQO-NEWNUQLJSA-N	No	9.1	414.386	0
3035543	128439-98-5			C16H12O3S	COC1=CC2=CC=CC=C2C(=CC(=O)O)C3=C1SC=C3	XIKRQPKFOKKGGW-UHFFFAOYSA-N	No	3	284.051	0
3510570	Crocin			C44H64O24	CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O	SEBIKDIMAPSUBY-UHFFFAOYSA-N	No	-2.5	976.379	0
3870744	Methanesulfinate			CH3O2S-	CS(=O)[O-]	XNEFVTBPCXGIRX-UHFFFAOYSA-M	No	-1.1	78.985	-1
3593510	AC1MT1OO			C28H42O	CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C	QSVJYFLQYMVBDR-UHFFFAOYSA-N	No	6.9	394.324	0
3720001	AC1MW88U			C30H36N4O4	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)COC4=CC=C(C=C4)NC(=O)C	CRLYVRMLZVMLFI-UHFFFAOYSA-N	No	4.1	516.274	0
3522273	SNC80			C28H39N3O2	CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC(=CC=C2)OC)N3CC(N(CC3C)CC=C)C	KQWVAUSXZDRQPZ-UHFFFAOYSA-N	No	4.9	449.304	0
3613496	ethylidenethiourea			C3H6N2S	CC=NC(=S)N	NDIUNRFKKUBPRJ-UHFFFAOYSA-N	No	-0.2	102.025	0
3581333	CHEMBL1617574			C19H21N3OS2	CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C	JMSPCTGDYFVMJZ-UHFFFAOYSA-N	No	3.9	371.113	0
3567002	RS-100329			C20H25F3N4O3	CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=CC=CC=C3OCC(F)(F)F	RCOBWVAGWYRNHZ-UHFFFAOYSA-N	No	2.7	426.188	0
3912608	4-(1,1-dimethylhexyl)phenol			C14H22O	CCCCCC(C)(C)C1=CC=C(C=C1)O	BTTSZRJAGSFTPE-UHFFFAOYSA-N	No	5.4	206.167	0
3711580	AC1MVPNP			C12H21N3O6S	CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	HMFDVPSBWOHOAP-UHFFFAOYSA-N	No	-3.8	335.115	0
3644637	SB 242084			C21H19ClN4O2	CC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C)Cl	GIUZEIJUFOPTMR-UHFFFAOYSA-N	No	3.8	394.12	0
3535027	3-(2-furyl)-1-(2-pyridinyl)-2-propen-1-one			C12H9NO2	C1=CC=NC(=C1)C(=O)C=CC2=CC=CO2	XYESCZMPXGBLQS-UHFFFAOYSA-N	No	2.1	199.063	0
3765615	6508-43-6			C23H26O4	CC1(CC(=O)C(C(=O)C1)C2C3=CC=CC=C3OC4=C2C(=O)CC(C4)(C)C)C	XQDXIHYKAGHZRX-UHFFFAOYSA-N	No	3.4	366.183	0
3692784	Lucifer Yellow CH			C13H9N5O9S2-2	C1=C(C=C2C3=C1C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)[O-])NC(=O)NN)S(=O)(=O)[O-]	OVPVVOAYSGVQSZ-UHFFFAOYSA-L	No	-4.3	442.984	-2
3938007	CHEMBL2052019			C15H21N4+	CCN(C1=CC=CC=C1)C2=CC(=[N+](C(=N2)C)C)NC	JABSKGQQWUDVRU-UHFFFAOYSA-O	No	3.4	257.177	1
3668969	AC1MUNRD			C24H26BrN3OS	CC1=CC(=C(C(=C1)C)C2(CC(C2)C(=NNC(=S)N)C3=CC4=C(O3)C=CC(=C4)Br)C)C	ZHNMJIBVTHEBIX-UHFFFAOYSA-N	No	6.7	483.098	0
3825723	1H-1,2,3-triazol-1-amine			C2H4N4	C1=CN(N=N1)N	MPSUGQWRVNRJEE-UHFFFAOYSA-N	No	-0.6	84.044	0
3808691	ephedrine methyl ether			C11H17NO	CC(C(C1=CC=CC=C1)OC)NC	DOVSRSGMFOLJSK-UHFFFAOYSA-N	No	1.9	179.131	0
3510704	AVE-3085			C17H13F2NO3	C1C(CC2=CC=CC=C21)NC(=O)C3=CC4=C(C=C3)OC(O4)(F)F	OKCJNSDIVCXYAL-UHFFFAOYSA-N	No	3.8	317.086	0
3508841	Phenylmethanesulfinate			C7H7O2S-	C1=CC=C(C=C1)CS(=O)[O-]	NVSONFIVLCXXDH-UHFFFAOYSA-M	No	-0.1	155.017	-1
3637543	46713-38-6			C14H18N2+2	CC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CC	QTQLUUDYDWDXNA-UHFFFAOYSA-N	No	2.3	214.147	2
3605667	2-Amino-5-((1-((carboxymethyl)amino)-3-(methylthio)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid			C11H19N3O6S	CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	QTQDDTSVRVWHMO-UHFFFAOYSA-N	No	-4.1	321.099	0
3557280	43028-69-9			C6H5NO3S	C1=CSC(=C1C(=O)O)NC=O	ZWSJWGDWLCBNLV-UHFFFAOYSA-N	No	1.2	170.999	0
3877978	1-Hydroxypyridinium			C5H6NO+	C1=CC=[N+](C=C1)O	DEINLRGVTJVCOS-UHFFFAOYSA-N	No	0	96.045	1
3525005	Methyl 2-methylglycidate			C5H8O3	CC1(CO1)C(=O)OC	OSYXXQUUGMLSGE-UHFFFAOYSA-N	No	0	116.047	0
3527720	Pro-leu			C11H20N2O3	CC(C)CC(C(=O)O)NC(=O)C1CCCN1	ZKQOUHVVXABNDG-UHFFFAOYSA-N	No	-2.4	228.147	0
3689318	AC1MVUUO			C22H39NO3S	CC1(C2CCC1(C(C2)O)CS(=O)(=O)N(C3CCCCC3)C4CCCCC4)C	UOFKHCXOCUOSKA-UHFFFAOYSA-N	No	4.9	397.265	0
3977895	AC1N1A5K			C11H17NO6S	COC1=CC(=CC(=C1)NCC(CS(=O)(=O)O)O)OC	AOTXQRRUWFSXCN-UHFFFAOYSA-N	No	0.1	291.078	0
3560758	4-Carboxy-9-acridanone			C14H9NO3	C1=CC=C2C(=C1)C(=O)C3=C(N2)C(=CC=C3)C(=O)O	BATAOFZEDHPRTM-UHFFFAOYSA-N	No	2.5	239.058	0
3575963	3-{N-[3,6-bis(ethoxycarbonyl)-4,5,6,7-tetrahydrothiopheno[2,3-c]pyridin-2-yl]c arbamoyl}propanoic acid			C17H22N2O7S	CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)OCC)NC(=O)CCC(=O)O	KETGKCNXJBNZSL-UHFFFAOYSA-N	No	1.5	398.115	0
3807127	AC1MWYJN			C28H32FN3O3	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)COC4=CC=C(C=C4)F	DROKJTPRZBKCDA-UHFFFAOYSA-N	No	5.1	477.243	0
3781218	2-Nitrobenzohydrazide			C7H7N3O3	C1=CC=C(C(=C1)C(=O)NN)[N+](=O)[O-]	LYGGDXLOJMNFBV-UHFFFAOYSA-N	No	-0.5	181.049	0
3627848	AC1MTO49			C17H19NO3	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)N	OEQWGVQMUXYOJC-UHFFFAOYSA-N	No	3.6	285.136	0
3599048	AC1NZ0A0			C17H11Cl3N4	C1=CC(=C(C(=C1)Cl)C2C=C(NC3=NC=NN23)C4=CC=C(C=C4)Cl)Cl	FMNLHSOOOHCLFK-UHFFFAOYSA-N	No	5.6	376.005	0
3563802	AC1MSRCH			C11H21BrN2O2	CC1(CC(CC(N1O)(C)C)NC(=O)CBr)C	NWKWOGIYICOQRR-UHFFFAOYSA-N	No	1.7	292.079	0
3526360	19312-13-1			C15H12O3	C1=CC=C(C=C1)C=CC(=O)C2=C(C=CC(=C2)O)O	PZVRZRARFZZBCA-UHFFFAOYSA-N	No	3.5	240.079	0
3504958	1,3-Dioleoyl-2-palmitoylglycerol			C55H102O6	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC	PPTGNVIVNZLPPS-UHFFFAOYSA-N	No	22.2	858.768	0
3693566	RS-102221			C27H31F3N4O7S	COC1=CC(=C(C=C1C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)OC	HZZZZODVDSHQRG-UHFFFAOYSA-N	No	2.7	612.187	0
3848144	Periplocin			C36H56O13	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)OC7C(C(C(C(O7)CO)O)O)O	KWBPKUMWVXUSCA-UHFFFAOYSA-N	No	-0.4	696.372	0
3549980	2-propylpentanoate			C8H15O2-	CCCC(CCC)C(=O)[O-]	NIJJYAXOARWZEE-UHFFFAOYSA-M	No	3.4	143.107	-1
3713609	intropin			C8H12NO2+	C1=CC(=C(C=C1CC[NH3+])O)O	VYFYYTLLBUKUHU-UHFFFAOYSA-O	No	-1	154.087	1
3874387	96036-03-2			C17H25N3O5S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O	DMJNNHOOLUXYBV-UHFFFAOYSA-N	No	-2.4	383.151	0
3823887	vinblastine			C46H58N4O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	JXLYSJRDGCGARV-UHFFFAOYSA-N	No	3.7	810.42	0
3533588	Bromosulfophthalein			C20H8Br4O10S2-2	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O	OHTXTCNTQJFRIG-UHFFFAOYSA-L	No	5	791.625	-2
3515873	Geniposide			C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-UHFFFAOYSA-N	No	-2.3	388.137	0
3793749	Span 60		HMDB0029888	C24H46O6	CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	HVUMOYIDDBPOLL-UHFFFAOYSA-N	No	6.9	430.329	0
3527278	4-methyl-2-oxopentanoate			C6H9O3-	CC(C)CC(=O)C(=O)[O-]	BKAJNAXTPSGJCU-UHFFFAOYSA-M	No	1.6	129.055	-1
3543157	Sulfisomidine sodium			C12H13N4NaO2S	CC1=CC(=NC(=N1)C)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Na+]	XTXYCJOBMKKQOW-UHFFFAOYSA-N	Yes	NA	300.066	0
3842173	67747-01-7			C11H14Cl3NO	CCCNCCOC1=C(C=C(C=C1Cl)Cl)Cl	CLFQSOIBYICELN-UHFFFAOYSA-N	No	4.2	281.014	0
3856851	ROSE BENGAL			C20H2Cl4I4O5-2	C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-]	VDNLFJGJEQUWRB-UHFFFAOYSA-L	No	8.9	971.481	-2
3864541	Nalidixic acid sodium salt			C12H11N2NaO3	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)[O-].[Na+]	ROKRAUFZFDQWLE-UHFFFAOYSA-M	Yes	NA	254.067	0
3693607	MAGNESIUM CITRATE			C12H10Mg3O14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[Mg+2].[Mg+2]	PLSARIKBYIPYPF-UHFFFAOYSA-H	Yes	NA	449.962	0
3899541	dnqx			C8H4N4O6	C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)C(=O)N2	RWVIMCIPOAXUDG-UHFFFAOYSA-N	No	0.1	252.013	0
3917786	Catalpol			C15H22O10	C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O	LHDWRKICQLTVDL-UHFFFAOYSA-N	No	-3.2	362.121	0
3732283	7698-93-3			C22H28O5	CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O	YJPIDPAGJSWWBE-UHFFFAOYSA-N	No	4	372.194	0
3614358	glyoxylate			C2HO3-	C(=O)C(=O)[O-]	HHLFWLYXYJOTON-UHFFFAOYSA-M	No	0.3	72.993	-1
3625248	2,5-Dihydroxybenzenesulfonate			C6H5O5S-	C1=CC(=C(C=C1O)S(=O)(=O)[O-])O	IKQCSJBQLWJEPU-UHFFFAOYSA-M	No	-0.2	188.986	-1
3818047	Pectolinarin			C29H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O	DUXQKCCELUKXOE-UHFFFAOYSA-N	No	-0.5	622.19	0
3664530	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-UHFFFAOYSA-N	No	4.4	490.366	0
3698770	Bassic acid		HMDB0034526	C30H46O5	CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C	FJGGNIPUSLFYJJ-UHFFFAOYSA-N	No	5.1	486.335	0
3609400	FERROUS LACTATE	C17382		C6H12FeO6	CC(C(=O)O)O.CC(C(=O)O)O.[Fe]	DEQJBORXLQWRGV-UHFFFAOYSA-N	Yes	NA	235.998	0
3566703	CALCIUM THIOGLYCOLATE			C4H6CaO4S2	C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2]	CNYFJCCVJNARLE-UHFFFAOYSA-L	Yes	NA	221.933	0
3623888	Sulfolithoglycocholine		HMDB0062801	C26H43NO7S	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C	FHXBAFXQVZOILS-UHFFFAOYSA-N	No	5.2	513.276	0
3647458	p-hydroxymercuribenzoate			C7H6HgO3-	C1=CC(=CC=C1C(=O)[O-])[Hg].O	NBCQBGBECVUZMK-UHFFFAOYSA-M	Yes	NA	340.002	-1
3576890	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-UHFFFAOYSA-N	No	0.1	364.189	0
3722539	Torilin			C22H32O5	CC=C(C)C(=O)OC1CC(C2CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)C	IQWVFAXBJQKUDH-UHFFFAOYSA-N	No	3.4	376.225	0
3908006	AZddU			C9H11N5O4	C1C(C(OC1N2C=CC(=O)NC2=O)CO)N=[N+]=[N-]	ZSNNBSPEFVIUDS-UHFFFAOYSA-N	No	-0.3	253.081	0
3623880	Ethyl fumarate			C6H7O4-	CCOC(=O)C=CC(=O)[O-]	XLYMOEINVGRTEX-UHFFFAOYSA-M	No	0.9	143.034	-1
3550102	Schaftoside		HMDB0033571	C26H28O14	C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	MMDUKUSNQNWVET-UHFFFAOYSA-N	No	-2.2	564.148	0
3643892	AC1MUNZL			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O	DJKDIKIDYDXHDD-UHFFFAOYSA-N	No	3.9	350.246	0
3794292	Likviritin		HMDB0029520	C21H22O9	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O	DEMKZLAVQYISIA-UHFFFAOYSA-N	No	0.4	418.126	0
3559861	Curcumol		HMDB0038122	C15H24O2	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C	QRMPRVXWPCLVNI-UHFFFAOYSA-N	No	2.8	236.178	0
3721623	Enmein			C20H26O6	CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C	MQOJPNKACWKUGI-UHFFFAOYSA-N	No	1.8	362.173	0
3645619	PD-168077			C20H22N4O	CC1=CC=CC(=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N	DNULYRGWTFLJQL-UHFFFAOYSA-N	No	3	334.179	0
3611371	GRGDS			C17H30N8O9	C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)CN)CN=C(N)N	RGNVSYKVCGAEHK-UHFFFAOYSA-N	No	-7.9	490.214	0
3705474	Manzamine A			C36H44N4O	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78	FUCSLKWLLSEMDQ-UHFFFAOYSA-N	No	5.7	548.352	0
3664839	Lithium trifluoromethanesulfonate			CF3LiO3S	[Li+].C(F)(F)(F)S(=O)(=O)[O-]	MCVFFRWZNYZUIJ-UHFFFAOYSA-M	Yes	NA	155.968	0
3856249	New methylene blue			C18H22N3S+	CCNC1=CC2=C(C=C1C)N=C3C=C(C(=[NH+]CC)C=C3S2)C	YQZSTPYHROZXTL-UHFFFAOYSA-O	No	3.6	312.153	1
3856267	161118-67-8			C16H33N4P	CC(C)(C)N=P(N1CCCC1)(N2CCCC2)N3CCCC3	PVNUIRUAPVSSOK-UHFFFAOYSA-N	No	3.2	312.244	0
3629916	3-Formylrifamycin SV			C38H47NO13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=O)O)O)C	BBNQHOMJRFAQBN-UHFFFAOYSA-N	No	4.9	725.305	0
3874518	Hederacoside C			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	RYHDIBJJJRNDSX-UHFFFAOYSA-N	No	-2	1220.619	0
3582574	72122-63-5			C30H37N5O7	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)NCC(=O)O	PKKIDZFGRQACGB-UHFFFAOYSA-N	No	-1.3	579.269	0
3612798	Cholesteryl (pyren-1-yl)hexanoate			C49H64O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5)C)C	YRAVQIYIXJZCDI-UHFFFAOYSA-N	No	15.6	684.491	0
3512644	Amarogentin			C29H30O13	C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4C5=CC(=CC=C5)O)O)O	DBOVHQOUSDWAPQ-UHFFFAOYSA-N	No	2.4	586.169	0
3954029	136706-34-8			C11H15NO3	CC(CC1=CC2=C(C=C1O)OCO2)NC	RQQIIXFYTHWFKW-UHFFFAOYSA-N	No	1.6	209.105	0
3938248	MLS000738229			C10H13N5O4S	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=S)N	OTDJAMXESTUWLO-UHFFFAOYSA-N	No	-1.2	299.069	0
3802778	Isochlorogenic acid b			C25H24O12	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	UFCLZKMFXSILNL-UHFFFAOYSA-N	No	1.5	516.127	0
3616750	S-Phenylcysteine			C9H11NO2S	C1=CC=C(C=C1)SCC(C(=O)O)N	XYUBQWNJDIAEES-UHFFFAOYSA-N	No	-1.2	197.051	0
3783514	4-Methoxybenzoate			C8H7O3-	COC1=CC=C(C=C1)C(=O)[O-]	ZEYHEAKUIGZSGI-UHFFFAOYSA-M	No	2.6	151.04	-1
3512643	Agnuside		HMDB0036561	C22H26O11	C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O	GLACGTLACKLUJX-UHFFFAOYSA-N	No	-1.1	466.148	0
3564542	Eriocitrin			C27H32O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	OMQADRGFMLGFJF-UHFFFAOYSA-N	No	-1.4	596.174	0
3568969	Malvidin 3-galactoside		HMDB0038010	C23H25O12+	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O	PXUQTDZNOHRWLI-UHFFFAOYSA-O	No	NA	493.135	1
3939968	Echinocystic acid			C30H48O4	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C	YKOPWPOFWMYZJZ-UHFFFAOYSA-N	No	6.9	472.355	0
3733033	Ononin		HMDB0033987	C22H22O9	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O	MGJLSBDCWOSMHL-UHFFFAOYSA-N	No	1	430.126	0
3707011	1,1-kestotetraose		HMDB0039176	C24H42O21	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)O)O)O)O	FLDFNEBHEXLZRX-UHFFFAOYSA-N	No	-7.4	666.222	0
3623355	136553-74-7			C31H44N6O7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CCC(=O)O)CC2=CNC3=CC=CC=C32)CC(C)C	UMKHUVRCCMAOBN-UHFFFAOYSA-N	No	2.6	612.327	0
3570748	CHEMBL166161			C23H27FN2O2S	COC1(CCN(CC1)CCC2=CNC3=C2C=C(C=C3)F)CS(=O)C4=CC=CC=C4	BANYJBHWTOJQDU-UHFFFAOYSA-N	No	3.4	414.178	0
3542481	Carlinoside		HMDB0037408	C26H28O15	C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	XBGYTZHKGMCEGE-UHFFFAOYSA-N	No	-2.5	580.143	0
3956539	Siegeskaurolic acid			C20H32O3	CC12CCCC(C1CCC34C2CCC(C3)C(C4)CO)(C)C(=O)O	HHAMKMUMKLXDFQ-UHFFFAOYSA-N	No	4.8	320.235	0
3604942	Obtusinin			C15H18O6	CC(C)(C(COC1=C(C=C2C=CC(=O)OC2=C1)OC)O)O	WXTWDABXJFQNRI-UHFFFAOYSA-N	No	1.2	294.11	0
3716322	ST024711			C8H14N2O	CNC1C2CN3C1C(O2)CC3	OPMNROCQHKJDAQ-UHFFFAOYSA-N	No	-0.4	154.111	0
4473091	2-Amino-4-methyl-pentanal			C6H13NO	CC(C)CC(C=O)N	ZOFRRNUENOHELM-UHFFFAOYSA-N	No	0.5	115.1	0
4288904	AC1N82SP			C19H26O3	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4O)C	WTPMRQZHJLJSBO-UHFFFAOYSA-N	No	2	302.188	0
4129359	PP56			C6H15O15P3	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	GKDKOMAJZATYAY-UHFFFAOYSA-N	No	-7	419.962	0
4488326	AC1NB6ST			C26H35N5O6	CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NCCO)NC(=O)C(CC2=CC=C(C=C2)O)N	HPZJMUBDEAMBFI-UHFFFAOYSA-N	No	0.2	513.259	0
4277323	AC1N7CYG			C33H54N12O15	CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C1CCC(=O)N1	LIFNDDBLJFPEAN-UHFFFAOYSA-N	No	-10.9	858.383	0
4412255	83002-04-4			C24H40O3	CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O	YNZFFALZMRAPHQ-UHFFFAOYSA-N	No	6.1	376.298	0
4329619	7-(Diethylamino)coumarin-3-carbonyl azide			C14H14N4O3	CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)N=[N+]=[N-]	FJIQMYGHCNXCHE-UHFFFAOYSA-N	No	3.8	286.107	0
4428483	9H-fluoren-9-ylmethyl Formate			C15H12O2	C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC=O	OZQWEGJAPPKPON-UHFFFAOYSA-N	No	3.2	224.084	0
4101462	AC1N2SPQ			C13H15N5O3S2	CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCC(C3)N=C=S	YMXYIIXTKUQWPC-UHFFFAOYSA-N	No	2	353.062	0
4487899	AC1NB5UZ			C6H19O27P7	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	UPHPWXPNZIOZJL-UHFFFAOYSA-N	No	-11.4	739.828	0
4474781	AC1NBVWF			C22H24O2	CCC1CC2=C(C=CC(=C2)O)C3=C1C4=C(CC3CC)C=C(C=C4)O	MASYAWHPJCQLSW-UHFFFAOYSA-N	No	5.1	320.178	0
4290702	Tripentadecanoin		HMDB0042989	C48H92O6	CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC	CLJLWABDLPQTHL-UHFFFAOYSA-N	No	20.3	764.689	0
4408062	octahydro-azecin-2-one			C9H17NO	C1CCCCNC(=O)CCC1	KBLFLMTZLPQGIF-UHFFFAOYSA-N	No	1.2	155.131	0
4483642	AC1NAW78			C30H46O5	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)O)C)C(=O)O)C	MQUFAARYGOUYEV-UHFFFAOYSA-N	No	6.1	486.335	0
4259181	CHEMBL63426			C23H25N5	CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N	AVXQPEKZIGPIJW-UHFFFAOYSA-N	No	4.9	371.211	0
4366001	AC1O0YHN			C23H16ClFN4	C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(N4C(=NC=N4)N3)C5=C(C=CC=C5Cl)F	OJNQXUVFHNAVIT-UHFFFAOYSA-N	No	6.1	402.105	0
4104741	Behenoyl chloride			C22H43ClO	CCCCCCCCCCCCCCCCCCCCCC(=O)Cl	QTHQYNCAWSGBCE-UHFFFAOYSA-N	No	10.6	358.3	0
4078229	Phe-leu			C15H22N2O3	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)N	RFCVXVPWSPOMFJ-UHFFFAOYSA-N	No	-1.2	278.163	0
4101463	Pinostrobin			C16H14O4	COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O	ORJDDOBAOGKRJV-UHFFFAOYSA-N	No	3.1	270.089	0
4357266	7-(2-chloro-6-fluorophenyl)-5-(4-ethylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine			C19H16ClFN4	CCC1=CC=C(C=C1)C2=CC(N3C(=NC=N3)N2)C4=C(C=CC=C4Cl)F	LLPDEODMJJFTNF-UHFFFAOYSA-N	No	5.3	354.105	0
4186236	6,9,12-Octadecatrienoicacid, ethyl ester, (6Z,9Z,12Z)-			C20H34O2	CCCCCC=CCC=CCC=CCCCCC(=O)OCC	MJLYTDAIYLGSRZ-UHFFFAOYSA-N	No	6.6	306.256	0
4478243	4-methylpiperidine-2-carboxylic acid			C7H13NO2	CC1CCNC(C1)C(=O)O	UQHCHLWYGMSPJC-UHFFFAOYSA-N	No	-1.6	143.095	0
4090268	AC1N3NRW			C21H15ClNO2+	C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=C(C=C4)Cl	BLDFGMRDAJOHNC-UHFFFAOYSA-N	No	5.7	348.079	1
4346655	MERCAPTOACETONITRILE			C2H3NS	C(C#N)S	SUBFDLZTGLXJHJ-UHFFFAOYSA-N	No	0.3	72.999	0
4197136	38231-86-6			C7H13NO4	C1=C(C(C(C(C1N)O)O)O)CO	XPHOBMULWMGEBA-UHFFFAOYSA-N	No	-3.1	175.084	0
4369541	4,4-dihydroxybutanoic Acid			C4H8O4	C(CC(=O)O)C(O)O	VLZDQMVCSFFDNB-UHFFFAOYSA-N	No	-1.1	120.042	0
4363341	AC1N9N6K			C20H30O2	CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CCO)C)C	IOELQUUUYMBPSA-UHFFFAOYSA-N	No	4.3	302.225	0
4145214	AC1N5HWT			C18H24N2O6	CC=CC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])CCCCCC(C)C)[N+](=O)[O-]	AEYVCJQNLVPAGJ-UHFFFAOYSA-N	No	5.9	364.163	0
4126505	Phenolphthaleinphosphat			C20H15O7P	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OP(=O)(O)O	NEMOXUWHWHQWJM-UHFFFAOYSA-N	No	2.3	398.056	0
4484390	108648-07-3			C35H46O20	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O	FSBUXLDOLNLABB-UHFFFAOYSA-N	No	-2.1	786.258	0
4359525	3-nitrobenzene-1,2-diamine			C6H7N3O2	C1=CC(=C(C(=C1)[N+](=O)[O-])N)N	IOCXBXZBNOYTLQ-UHFFFAOYSA-N	No	1.3	153.054	0
4481621	AC1NARQV			C27H32O15	C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	XOTWNDIAAITUKR-UHFFFAOYSA-N	No	-0.8	596.174	0
4222881	7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine			C17H13ClF2N4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)F	DOUNKNPLRLVWTH-UHFFFAOYSA-N	No	4.4	346.08	0
4196313	32897-26-0			C8H19N3O	CCNC(=O)NCCCN(C)C	NGJUYARYEXGDNN-UHFFFAOYSA-N	No	0.1	173.153	0
4211702	AC1O0ELG			C18H14ClFN4O	COC1=CC=C(C=C1)C2=CC(N3C(=NC=N3)N2)C4=C(C=CC=C4Cl)F	YKSGONVEZVJEHM-UHFFFAOYSA-N	No	4.5	356.084	0
4260354	1,2,3-OCTANETRIOL			C8H18O3	CCCCCC(C(CO)O)O	QSQGNBGEHSFMAA-UHFFFAOYSA-N	No	0.6	162.126	0
4396344	AC1NA5E1			C27H29N5O3	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N	VLNHDKDBGWXJEE-UHFFFAOYSA-N	No	1.8	471.227	0
4336830	SC 19220			C16H14ClN3O3	CC(=O)NNC(=O)N1CC2=CC=CC=C2OC3=C1C=C(C=C3)Cl	KNURFLJTOUGOOQ-UHFFFAOYSA-N	No	2.3	331.072	0
4014291	130144-34-2			C22H20N2O5	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O	FJHBVJOVLFPMQE-UHFFFAOYSA-N	No	1.4	392.137	0
4199023	AC1N5PKX			C20H12N2O4	C1=CC=C2C(=C1)C(=C(C=N2)C3=C(C4=CC=CC=C4N=C3)C(=O)O)C(=O)O	SYBBICYHRURUBT-UHFFFAOYSA-N	No	3.1	344.08	0
4312242	1-Propanesulfonic acid, 3-[ethyl(3-methoxyphenyl)amino]-			C12H19NO4S	CCN(CCCS(=O)(=O)O)C1=CC(=CC=C1)OC	STBWJPWQQLXSCK-UHFFFAOYSA-N	No	1.6	273.103	0
4469987	AC1NBLO1			C5H8N3O+	C[N+]1=C(C=CNC1=O)N	UPHQQDZIRIHPHU-UHFFFAOYSA-O	No	-1.4	126.067	1
4183135	1-ethylpyrimidine-2,4(1H,3H)-dione			C6H8N2O2	CCN1C=CC(=O)NC1=O	KPLDRYODCDLNHB-UHFFFAOYSA-N	No	-0.8	140.059	0
4155975	23291-66-9			C9H10N2	CC1=C2C(=CC=C1)NC(=N2)C	NYXKVDPOWQTTNC-UHFFFAOYSA-N	No	2.3	146.084	0
4381191	ChemDiv3_014033			C19H18ClFN4	CC1=C(C=C(C=C1)C2CC(N3C(=NC=N3)N2)C4=C(C=CC=C4Cl)F)C	LZNVQBRDZXFMNM-UHFFFAOYSA-N	No	5.1	356.12	0
4470790	192820-78-3			C18H16N2O6	CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=C(C=C3)[N+](=O)[O-]	IBLWSLZYYZHSRG-UHFFFAOYSA-N	No	2.4	356.101	0
4099879	1,2-Dipalmitoyl-3-myristoyl-rac-glycerol			C49H94O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	JWVXCFSNEOMSHH-UHFFFAOYSA-N	No	20.9	778.705	0
4400704	2H-Tetrazole, 5-pentyl-			C6H12N4	CCCCCC1=NNN=N1	OKIYPFZZDQLNMP-UHFFFAOYSA-N	No	1.7	140.106	0
4330618	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-UHFFFAOYSA-N	No	4.1	874.508	0
4051915	Iron oxalate			C2H2FeO4	C(=O)(C(=O)O)O.[Fe]	SKEUTFNJHQAPGY-UHFFFAOYSA-N	Yes	NA	145.93	0
4490623	TETRODOTOXIN			C11H17N3O8	C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O	CFMYXEVWODSLAX-UHFFFAOYSA-N	No	-5.9	319.102	0
4011971	Cipro			C17H18FN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CC[NH2+]CC4)F)C(=O)[O-]	MYSWGUAQZAJSOK-UHFFFAOYSA-N	No	-1	331.133	0
4201862	Angiotensin II Heptapeptide			C46H66N12O9	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)N	QMMRCKSBBNJCMR-UHFFFAOYSA-N	No	-0.5	930.508	0
4075158	Tetradecanoate			C14H27O2-	CCCCCCCCCCCCCC(=O)[O-]	TUNFSRHWOTWDNC-UHFFFAOYSA-M	No	5.9	227.201	-1
4479093	Sodium aurothiomalate			C4H3AuO4S-2	C(C(C(=O)[O-])[S-])C(=O)[O-].[Au+]	XJHSMFDIQHVMCY-UHFFFAOYSA-K	Yes	NA	343.942	-2
4478250	3,5-dihydroxy-3-methylpentanoate			C6H11O4-	CC(CCO)(CC(=O)[O-])O	KJTLQQUUPVSXIM-UHFFFAOYSA-M	No	-0.4	147.066	-1
4140922	53678-77-6			C19H32N4O11	CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	BSOQXXWZTUDTEL-UHFFFAOYSA-N	No	-3.7	492.207	0
4311638	pyrrolidine-1-carbodithioate			C5H8NS2-	C1CCN(C1)C(=S)[S-]	VSWDORGPIHIGNW-UHFFFAOYSA-M	No	1.5	146.01	-1
4409936	phenylacetate			C8H7O2-	C1=CC=C(C=C1)CC(=O)[O-]	WLJVXDMOQOGPHL-UHFFFAOYSA-M	No	2.1	135.045	-1
4454245	37552-33-3			C44H61N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)O	SXYIOPJBWYQZRQ-UHFFFAOYSA-N	No	-5.8	1027.4	0
4432690	acarbose			C25H43NO18	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	XUFXOAAUWZOOIT-UHFFFAOYSA-N	No	-8.5	645.248	0
4083261	MeOSuc-AAPV-AMC			C31H41N5O9	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC	CMEUDEVBFFPSEI-UHFFFAOYSA-N	No	1	627.29	0
4210951	SB 415286			C16H10ClN3O5	C1=CC=C(C(=C1)C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)O)Cl)[N+](=O)[O-]	PQCXVIPXISBFPN-UHFFFAOYSA-N	No	2.8	359.031	0
4114215	Pglu-leu-tyr-glu-asn-lys-pro-arg			C46H71N13O14	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C3CCC(=O)N3	ZJPYPJIAUOEHJV-UHFFFAOYSA-N	No	-5.4	1029.524	0
4377759	Bis(2-aminoacetoxy)copper			C4H10CuN2O4	C(C(=O)O)N.C(C(=O)O)N.[Cu]	WGVOPTNBABZITL-UHFFFAOYSA-N	Yes	NA	212.994	0
4481259	Cyanidin 3-galactoside		HMDB0125126	C21H21O11+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	RKWHWFONKJEUEF-UHFFFAOYSA-O	No	NA	449.108	1
4245502	Rc-3095			C56H79N15O9	CC(C)CC(CNC(CC(C)C)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C4CC5=C(CN4)NC6=CC=CC=C56	IUYCRRDHLJIJBB-UHFFFAOYSA-N	No	2.2	1105.619	0
4324257	4-(phosphonomethyl)piperidine-2-carboxylic acid			C7H14NO5P	C1CNC(CC1CP(=O)(O)O)C(=O)O	LPMRCCNDNGONCD-UHFFFAOYSA-N	No	-3.9	223.061	0
4483449	beta-Hederin			C41H66O11	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	IBAJNOZMACNWJD-UHFFFAOYSA-N	No	4.9	734.461	0
4287569	Stachyose			C24H42O21	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O	UQZIYBXSHAGNOE-UHFFFAOYSA-N	No	-8	666.222	0
4110340	Lewis y Tetrasaccharide			C26H45NO19	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)CO)O)NC(=O)C)O)O)O	SRHNADOZAAWYLV-UHFFFAOYSA-N	No	-6.9	675.259	0
4022878	Sulfacetamide sodium	C08051		C8H9N2NaO3S	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]	PQMSFAORUFMASU-UHFFFAOYSA-M	Yes	NA	236.023	0
4364840	LY 341495			C20H19NO5	C1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O	VLZBRVJVCCNPRJ-UHFFFAOYSA-N	No	-0.2	353.126	0
4483250	Astragaloside III			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C	FVFSMBDVZVUETN-UHFFFAOYSA-N	No	1.3	784.461	0
4479912	Glucoraphanin			C12H23NO10S3	CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	GMMLNKINDDUDCF-UHFFFAOYSA-N	No	-2.1	437.048	0
4483645	Saikosaponin A			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O	KYWSCMDFVARMPN-UHFFFAOYSA-N	No	2.5	780.466	0
4284721	144625-67-2			C19H26FN3O5S	COC1=C(C2=C(N1)C=CC(=C2)F)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C	SSPCCAYAIDNNJX-UHFFFAOYSA-N	No	2.2	427.158	0
4250764	Zinpyr-1			C46H36Cl2N6O5	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Cl)O)CN(CC5=CC=CC=N5)CC6=CC=CC=N6)CN(CC7=CC=CC=N7)CC8=CC=CC=N8)Cl)C(=O)O	NKEYRLVORYSIBB-UHFFFAOYSA-N	No	3.2	822.212	0
4278577	23815-89-6			C27H40N8O6	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)O	USSUMSBPLJWFSZ-UHFFFAOYSA-N	No	-3.4	572.307	0
4481797	Silicristin		HMDB0033953	C25H22O10	COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O	BMLIIPOXVWESJG-UHFFFAOYSA-N	No	2.1	482.121	0
4113848	CYCLOPAMINE			C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-UHFFFAOYSA-N	No	3.5	411.314	0
4298878	3-methyl-2-oxopentanoate			C6H9O3-	CCC(C)C(=O)C(=O)[O-]	JVQYSWDUAOAHFM-UHFFFAOYSA-M	No	1.7	129.055	-1
4475100	glyceollin I		HMDB0033901	C20H18O5	CC1(C=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O)C	YIFYYPKWOQSCRI-UHFFFAOYSA-N	No	2.5	338.115	0
4474936	RS 10085			C27H34N2O7	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC(=C(C=C3CC2C(=O)O)OC)OC	UWWDHYUMIORJTA-UHFFFAOYSA-N	No	1.2	498.237	0
4476497	106983-27-1			C12H19NO4	CCCCCC(=O)CC(=O)NC1CCOC1=O	FXCMGCFNLNFLSH-UHFFFAOYSA-N	No	1.9	241.131	0
4438292	2-Hexynyl-5'-N-ethylcarboxamidoadenosine			C18H24N6O4	CCCCC#CC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)C(=O)NCC)O)O	FDEACFAXFCKCHZ-UHFFFAOYSA-N	No	0.8	388.186	0
4195535	Cyclosomatostatin			C44H57N7O6	CC(C1C(=O)NCCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5	YHVHQZYJGWGAKN-UHFFFAOYSA-N	No	4.3	779.437	0
4485135	Denudatin B			C21H24O5	CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC	VDYACOATPFOZIO-UHFFFAOYSA-N	No	3.2	356.162	0
4293995	165534-43-0			C11H14N3O5P	CCOP(=O)(OCC)ON1C(=O)C2=CC=CC=C2N=N1	AJDPNPAGZMZOMN-UHFFFAOYSA-N	No	1.1	299.067	0
4469989	GW6471			C35H36F3N3O4	CCC(=O)NCC(CC1=CC=C(C=C1)OCCC2=C(OC(=N2)C3=CC=CC=C3)C)NC(=CC(=O)C4=CC=C(C=C4)C(F)(F)F)C	TYEFSRMOUXWTDN-UHFFFAOYSA-N	No	7.9	619.266	0
4464271	Metoxibutropate	D08213		C20H24O3	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2=CC=CC=C2OC	FVRWRGBTEHAPDI-UHFFFAOYSA-N	No	5.4	312.173	0
4192641	KBH4			BH4K	[BH4-].[K+]	ICRGAIPBTSPUEX-UHFFFAOYSA-N	Yes	NA	54.004	0
4292413	2-(Dodecyldimethylammonio)acetate			C16H33NO2	CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]	DVEKCXOJTLDBFE-UHFFFAOYSA-N	No	6.1	271.251	0
4483256	Cimicifugoside			C37H54O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	XUJMHSCMPCZWOV-UHFFFAOYSA-N	No	2.6	674.367	0
4125298	89203-64-5			C6H11NO2	C1CNCC1CC(=O)O	OUENRUZPZZFMCA-UHFFFAOYSA-N	No	-2.6	129.079	0
4323685	Dihydrorotenone			C23H24O6	CC(C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC	DTFARBHXORYQBF-UHFFFAOYSA-N	No	4.2	396.157	0
4306370	37905-08-1			C20H26O4	CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C	SOVOCMGDFRGRKF-UHFFFAOYSA-N	No	3.2	330.183	0
4485134	Cleistanthin			C28H28O11	COC1COC(C(C1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6	FCOQWUOWHWHTJP-UHFFFAOYSA-N	No	3	540.163	0
4465632	Methyl Red sodium salt			C15H14N3NaO2	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)[O-].[Na+]	GNTPCYMJCJNRQB-UHFFFAOYSA-M	Yes	NA	291.098	0
4482826	Thevetin B			C42H66O18	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	GZVMBXDQUQRICT-UHFFFAOYSA-N	No	-1.6	858.425	0
4486613	3-Galloylquinic acid		HMDB0039287	C14H16O10	C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O	LDPLFHGGZNSKDS-UHFFFAOYSA-N	No	-1.2	344.074	0
4115417	alpha-Chaconine		HMDB0039353	C45H73NO14	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C	TYNQWWGVEGFKRU-UHFFFAOYSA-N	No	1.8	851.503	0
4038180	A61603			C14H19N3O3S	CS(=O)(=O)NC1=C(C=CC2=C1CCCC2C3=NCCN3)O	OQFCXJDXHCDLHX-UHFFFAOYSA-N	No	0.4	309.115	0
4223795	Arg-Pro-Pro-Gly-Phe-Ser-Pro			C35H52N10O9	C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)O	CRROPKNGCGVIOG-UHFFFAOYSA-N	No	-4.7	756.392	0
4331799	288150-92-5			C19H18F2N4O	CC1=NC2=C(C=C(C=C2C(=C1)NC(=O)NC3=CC=C(C=C3)N(C)C)F)F	JTARFZSNUAGHRB-UHFFFAOYSA-N	No	3.5	356.145	0
4275592	4-methylpentanoate			C6H11O2-	CC(C)CCC(=O)[O-]	FGKJLKRYENPLQH-UHFFFAOYSA-M	No	2.1	115.076	-1
4330476	ICI 192,605			C22H23ClO5	C1C(C(OC(O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)CC=CCCC(=O)O	WHUIENZXNGAHQI-UHFFFAOYSA-N	No	4.1	402.123	0
4369476	Bbb acyclonucleoside			C21H22N2O6	C1=CC=C(C=C1)COC2=CC=CC(=C2)CC3C(=O)NC(=O)N(C3=O)COCCO	KTBGXWUGOOTKNO-UHFFFAOYSA-N	No	1.7	398.148	0
4262071	14-Deoxy-11,12-didehydroandrographolide			C20H28O4	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O	XMJAJFVLHDIEHF-UHFFFAOYSA-N	No	3.2	332.199	0
4390805	Kojibiose			C12H22O11	C(C1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O)O	PZDOWFGHCNHPQD-UHFFFAOYSA-N	No	-5	342.116	0
4454759	1-O-alpha-D-Glucopyranosyl-D-mannitol		HMDB0029911	C12H24O11	C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O	SERLAGPUMNYUCK-UHFFFAOYSA-N	No	-5.2	344.132	0
4463283	Poncirin		HMDB0037487	C28H34O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	NLAWPKPYBMEWIR-UHFFFAOYSA-N	No	-0.2	594.195	0
4479245	24185-98-6			C7H15N3O2	C(CCC(=N)N)CC(C(=O)O)N	SILQDLDAWPQMEL-UHFFFAOYSA-N	No	-3.2	173.116	0
4482010	Lithospermic acid			C27H22O12	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	UJZQBMQZMKFSRV-UHFFFAOYSA-N	No	2.8	538.111	0
4236593	4-Phenyl-1,2,3,4-tetrahydroisoquinoline			C15H15N	C1C(C2=CC=CC=C2CN1)C3=CC=CC=C3	OSZMNJRKIPAVOS-UHFFFAOYSA-N	No	2.8	209.12	0
4264392	Prostaglandin D2 methyl ester			C21H34O5	CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)OC)O	WNBMQMMGBBWUOZ-UHFFFAOYSA-N	No	2.9	366.241	0
4488322	DB02859			C29H44O8	CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC	WPMGNXPRKGXGBO-UHFFFAOYSA-N	No	3.5	520.304	0
4202286	Tocinoic acid			C30H44N8O10S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)O)CC(=O)N)CCC(=O)N	ITRWUGOBSKHPTA-UHFFFAOYSA-N	No	-4.7	740.262	0
4122814	Sorbitan palmitate		HMDB0029887	C22H42O6	CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	IYFATESGLOUGBX-UHFFFAOYSA-N	No	5.8	402.298	0
4267248	PyroGlu-Trp			C16H17N3O4	C1CC(=O)NC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O	QMMASWWWQRGQQC-UHFFFAOYSA-N	No	0	315.122	0
4203080	ethyl 15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate			C18H19N3O4	CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC	YKYOQIXTECBVBB-UHFFFAOYSA-N	No	1.8	341.138	0
4452693	5-(hydroxymethyl)piperidine-3,4-diol			C6H13NO3	C1C(C(C(CN1)O)O)CO	QPYJXFZUIJOGNX-UHFFFAOYSA-N	No	-1.5	147.09	0
4029677	CP-94253			C15H19N3O	CCCOC1=NC2=C(C=C1)NC=C2C3=CCNCC3	KWQWBZIGHIOKIO-UHFFFAOYSA-N	No	2	257.153	0
4264204	Narasine		HMDB0030448	C43H72O11	CCC(C1C(CC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C)C(=O)O	VHKXXVVRRDYCIK-UHFFFAOYSA-N	No	6.2	764.507	0
4474064	HALOBETASOL PROPIONATE			C25H31ClF2O5	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl	BDSYKGHYMJNPAB-UHFFFAOYSA-N	No	3.7	484.183	0
4278576	Neoeriocitrin			C27H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	OBKKEZLIABHSGY-UHFFFAOYSA-N	No	-0.9	596.174	0
4659568	cis-Entacapone			C14H15N3O5	CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N	JRURYQJSLYLRLN-UHFFFAOYSA-N	No	2.1	305.101	0
4607774	Thiophene, 3-(2-nitro-1-propenyl)-			C7H7NO2S	CC(=CC1=CSC=C1)[N+](=O)[O-]	XZGOEBZNMJQGQL-UHFFFAOYSA-N	No	2.2	169.02	0
4686860	Acetoacetaldehyde			C4H6O2	CC(=O)CC=O	PKQIDSVLSKFZQC-UHFFFAOYSA-N	No	-0.4	86.037	0
4660115	AC1NFKPZ			C129H223N3O54	CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)O)O)O)C	CWODDUGJZSCNGB-UHFFFAOYSA-N	No	-6.6	2679.483	0
4867723	propyl sulfite			C3H7O3S-	CCCOS(=O)[O-]	QAMPNIXQLSTWGU-UHFFFAOYSA-M	No	0.2	123.012	-1
4583497	3-azabicyclo[3.1.0]hexan-6-amine			C5H10N2	C1C2C(C2N)CN1	MNUHYQZBNHDABI-UHFFFAOYSA-N	No	-1	98.084	0
4641348	Nonanimidamide			C9H20N2	CCCCCCCCC(=N)N	OQDRWVFVLQMVRE-UHFFFAOYSA-N	No	2.8	156.163	0
4673652	AC1O1V02			C17H13Cl2FN4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)Cl	WNQAZNNJCYXLOO-UHFFFAOYSA-N	No	5	362.05	0
4626994	AC1NDJQX			C6H13O9P	C(C(C(C(C(C=O)OP(=O)(O)O)O)O)O)O	GBXZONVFWYCRPT-UHFFFAOYSA-N	No	-4.5	260.03	0
4686311	2,7-Di-tert-butyl-9-fluorenylmethyl chloroformate			C23H27ClO2	CC(C)(C)C1=CC2=C(C=C1)C3=C(C2COC(=O)Cl)C=C(C=C3)C(C)(C)C	PHUMWWRUIGKGNN-UHFFFAOYSA-N	No	7.6	370.17	0
4557599	2-aminopropan-2-ol			C3H9NO	CC(C)(N)O	QZXIXSZVEYUCGM-UHFFFAOYSA-N	No	-0.7	75.068	0
4625581	2,4-dimethylbenzene-1,3-diamine			C8H12N2	CC1=C(C(=C(C=C1)N)C)N	XVBLEUZLLURXTF-UHFFFAOYSA-N	No	1.3	136.1	0
4635113	AC1NE1N5			C21H38N6O4	C1CCC(CC1)CC(C(=O)N2CCCCC2C(=O)NCCCN=C(N)N)NCC(=O)O	CDPROXZBMHOBTQ-UHFFFAOYSA-N	No	-1.2	438.295	0
4568795	3-Hydroxy-3-methylbutanenitrile			C5H9NO	CC(C)(CC#N)O	CWPMDJFBWQJRGT-UHFFFAOYSA-N	No	-0.2	99.068	0
4672916	AC1NGCW1			C20H22FN3O	CC1CC1CN2C(=C(C3=CN=NC(=C32)OCC4=CC=C(C=C4)F)C)C	NXPLYKRKIFPEOA-UHFFFAOYSA-N	No	3.7	339.175	0
4556155	2-hydroxyethane-1,1,2-tricarboxylic Acid			C5H6O7	C(C(C(=O)O)O)(C(=O)O)C(=O)O	KQUHRPMHAGZVQY-UHFFFAOYSA-N	No	-1.5	178.011	0
4631610	AC1NDU2G			C25H26N4O4	CC(C(CC1=CC=CC(=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]	PFGVNLZDWRZPJW-UHFFFAOYSA-N	No	2	446.195	0
4532122	AC1O0TCP			C17H15ClN4	C1C(NC2=NC=NN2C1C3=CC=CC=C3)C4=CC=C(C=C4)Cl	PYZUEWQLYBBSCE-UHFFFAOYSA-N	No	4.2	310.099	0
4834325	2-((1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)phenol			C16H22O	CC1(C2CCC1(C(C2)C3=CC=CC=C3O)C)C	XBIZMMUVXBULNU-UHFFFAOYSA-N	No	4.9	230.167	0
4682473	AC1NFEVO			C21H16N2	C1=CC=C2C(=C1)C=CC(=N2)CC=CC3=NC4=CC=CC=C4C=C3	ILPDMMIFDHWDDO-UHFFFAOYSA-N	No	5.1	296.131	0
4999938	N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-3,5-dimethylbenzamide			C16H15N3O4S	CC1=CC(=CC(=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])O)C	CGWBCAQMXJFWBU-UHFFFAOYSA-N	No	3.7	345.078	0
4621604	5-mercaptopentanal			C5H10OS	C(CCS)CC=O	NXWHHNCPYCRSQO-UHFFFAOYSA-N	No	0.7	118.045	0
4532985	GNF-PF-3071			C25H32N4O2	C1CCN(C1)CC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)CN4CCCC4	YNNKKMKHXXUFLP-UHFFFAOYSA-N	No	4	420.253	0
4692643	AC1O20TC			C17H13BrClFN4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)Br	CUSQKVXTRREOSE-UHFFFAOYSA-N	No	5	406	0
4525487	glutamate			C5H8NO4-	C(CC(=O)[O-])C(C(=O)[O-])[NH3+]	WHUUTDBJXJRKMK-UHFFFAOYSA-M	No	-2.4	146.045	-1
4615422	4-methylphenyl sulfate			C7H7O4S-	CC1=CC=C(C=C1)OS(=O)(=O)[O-]	WGNAKZGUSRVWRH-UHFFFAOYSA-M	No	1.7	187.007	-1
4636601	PAMIDRONATE DISODIUM			C3H9NO7P2-2	C(CN)C(O)(P(=O)(O)[O-])P(=O)(O)[O-]	WRUUGTRCQOWXEG-UHFFFAOYSA-L	No	-7.1	232.985	-2
4616292	UCN-02			C28H26N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC	PBCZSGKMGDDXIJ-UHFFFAOYSA-N	No	2.7	482.195	0
4640670	AUROTHIOGLUCOSE			C6H11AuO5S	C(C1C(C(C(C(O1)[S-])O)O)O)O.[Au+]	XHVAWZZCDCWGBK-UHFFFAOYSA-M	Yes	NA	391.999	0
4564402	Skf 96365			C22H26N2O3	COC1=CC=C(C=C1)CCCOC2=C(C=CC(=C2)CCN3C=CN=C3)OC	FCBRFERWWOBAJC-UHFFFAOYSA-N	No	4.1	366.194	0
4545575	GR 79236			C15H21N5O5	C1CC(C(C1)O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	GYWXTRVEUURNEW-UHFFFAOYSA-N	No	-0.1	351.154	0
4641099	e-64			C15H27N5O5	CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O	LTLYEAJONXGNFG-UHFFFAOYSA-N	No	-0.9	357.201	0
4604041	129461-18-3			C24H32F3N3O13	C1=CC(=CC=C1C(=O)NC(COC2C(OC(C(C2O)O)O)CO)COC3C(OC(C(C3O)O)O)CO)C4(N=N4)C(F)(F)F	NPJHSWNPVIJJGQ-UHFFFAOYSA-N	No	-3.4	627.189	0
4608330	N-Formyl-nle-leu-phe-nle-tyr-lys			C43H65N7O9	CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCC)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCN)C(=O)O)NC=O	XZMLMTGOWVWIRV-UHFFFAOYSA-N	No	2.8	823.484	0
4558605	PHORBOL-12-RETINOATE-13-ACETATE			C42H56O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C=C(C)C=CC=C(C)C=CC5=C(CCCC5(C)C)C	GTNCUWBKHZZECN-UHFFFAOYSA-N	No	6.4	688.398	0
4961739	1-(1-chloroethyl)-4-fluorobenzene			C8H8ClF	CC(C1=CC=C(C=C1)F)Cl	ZWOBTWLZWFIELC-UHFFFAOYSA-N	No	2.8	158.03	0
4619902	Matenon			C20H30O2	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)(C)O	PTQMMNYJKCSPET-UHFFFAOYSA-N	No	3.2	302.225	0
4584184	4-methylsulfanyl-2-oxobutanoate			C5H7O3S-	CSCCC(=O)C(=O)[O-]	SXFSQZDSUWACKX-UHFFFAOYSA-M	No	0.9	147.012	-1
4517617	Tiamulin			C28H47NO4S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C	UURAUHCOJAIIRQ-UHFFFAOYSA-N	No	5.6	493.323	0
4592697	2-oxo-3-phenylpropanoate			C9H7O3-	C1=CC=C(C=C1)CC(=O)C(=O)[O-]	BTNMPGBKDVTSJY-UHFFFAOYSA-M	No	1.9	163.04	-1
4526188	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-UHFFFAOYSA-N	No	0.9	615.304	0
4667579	51724-57-3			C33H61N5O9	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)C)O	QNPQJKICJQEMBY-UHFFFAOYSA-N	No	2.8	671.447	0
4570825	Lanthanum(III) Acetate			C6H12LaO6	CC(=O)O.CC(=O)O.CC(=O)O.[La]	LIBCBBSWHSTUMD-UHFFFAOYSA-N	Yes	NA	318.97	0
4984739	2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol			C13H18O6	C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O	GKHCBYYBLTXYEV-UHFFFAOYSA-N	No	-0.7	270.11	0
4607242	AC1NDUMG			C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)CO)O)O)O)O	FJCUPROCOFFUSR-UHFFFAOYSA-N	No	-11.5	828.275	0
4678529	Harpagide			C15H24O10	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUWSHXDEJOOIND-UHFFFAOYSA-N	No	-3.3	364.137	0
4660108	AC1NFKPT			C84H154O56	CC(O)OCC1C2C(C(C(O1)OC3C(OC(C(C3OC(C)O)OC(C)O)OC4C(OC(C(C4OC(C)O)OC(C)O)OC5C(OC(C(C5OC(C)O)OC(C)O)OC6C(OC(C(C6OC(C)O)OC(C)O)OC7C(OC(C(C7OC(C)O)OC(C)O)OC8C(OC(O2)C(C8OC(C)O)OC(C)O)COC(C)O)COC(C)O)COC(C)O)COC(C)O)COC(C)O)COC(C)O)OC(C)O)OC(C)O	TUOVZYHNLDIIMD-UHFFFAOYSA-N	No	-7	2058.92	0
4584163	Ala-leu-ala-leu			C18H34N4O5	CC(C)CC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)N	KQRHTCDQWJLLME-UHFFFAOYSA-N	No	-2.3	386.253	0
4649907	Boc-Leu-Ser-Thr-Arg-7-amido-4-methylcoumarin			C34H52N8O10	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C	ZJNWKMRGENOMCV-UHFFFAOYSA-N	No	-0.2	732.381	0
5288990	(2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID			C13H14N2O4S2	C1CSC(N=C1C(=O)O)C(C=O)NC(=O)CC2=CC=CS2	QIZKCGBBVPUBJL-ZYHUDNBSSA-N	No	0.3	326.039	0
5484402	7-Hydroxymethotrexate		HMDB0061104	C20H22N8O6	CN(CC1=NC2=C(NC1=O)N=C(N=C2N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	HODZDDDNGRLGSI-NSHDSACASA-N	No	-0.8	470.166	0
5176753	5-(1,2-dihydroxyethyl)-4-hydroxyoxolane-2,3-dione			C6H8O6	C(C(C1C(C(=O)C(=O)O1)O)O)O	KRGQEOSDQHTZMX-UHFFFAOYSA-N	No	-1.5	176.032	0
5353536	CHEMBL9790			C9H2N4O4	C1=C(C(=CC2=C1N=C(C(=N2)[O])[O])[N+](=O)[O-])C#N	IAWXTSMHXFRLQR-UHFFFAOYSA-N	No	0.7	230.008	0
5289472	Propan-1-imine			C3H7N	CCC=N	WJKYOQDIQYJXSD-UHFFFAOYSA-N	No	0.3	57.058	0
5459859	17,20-Dihydroxypregn-4-en-3-one			C21H32O3	CC(C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)O	MASCESDECGBIBB-JAKCRWNRSA-N	No	2.5	332.235	0
5252015	ZINC5707314			C32H56N8	C1CCC2C(C1)C3NC4C5CCCCC5C(N4)NC6C7CCCCC7C(N6)NC8C9CCCCC9C(N8)NC2N3	OFKJDZJDAGILNG-UHFFFAOYSA-N	No	5.3	552.463	0
5362269	2-[[(4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2			C9H19Cl2N2O5PS2	C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCCl	PBUUPFTVAPUWDE-HSLMEMBISA-N	No	0.4	399.985	0
5493470	NM-3			C13H12O6	CC(C1=CC2=CC(=CC(=C2C(=O)O1)O)OC)C(=O)O	BPZCXUROMKDLGX-UHFFFAOYSA-N	No	2.1	264.063	0
5312151	AC1NSM43			C11H20O35S8	C(C1C(C(C(C(O1)OC2(C(C(C(O2)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O	DOSTXGNEHLRCCN-GQRKCPRYSA-N	No	-8.5	967.755	0
5311110	50-69-1			C5H10O5	C(C(C(C(C=O)O)O)O)O	PYMYPHUHKUWMLA-LMVFSUKVSA-N	No	-2.3	150.053	0
5311305	NA			C38H42N4O6	C=CCN1CCC23C4C(=NN=C5CCC6(C7CC8=C9C6(C5OC9=C(C=C8)O)CCN7CC=C)O)CCC2(C1CC1=C3C(=C(C=C1)O)O4)O	AJPSBXJNFJCCBI-ZJKKPOQTSA-N	No	4	650.31	0
5460955	Solatriose			C18H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2O)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	XNBZPOHDTUWNMW-QVCHUJKCSA-N	No	-5.3	488.174	0
5289086	3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE			C16H26O5	CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)C	UOXVFQCRPDLSFN-DGXTUMSLSA-N	No	0.7	298.178	0
5323605	4-oxohexanal			C6H10O2	CCC(=O)CCC=O	KKOFYQBBUSZDKJ-UHFFFAOYSA-N	No	-0.2	114.068	0
5282796	9,11-Octadecadienoic acid			C18H32O2	CCCCCCC=CC=CCCCCCCCC(=O)O	JBYXPOFIGCOSSB-XBLVEGMJSA-N	No	7.1	280.24	0
5353915	Usaf cf-2		HMDB0135149	C21H20O11	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	OXGUCUVFOIWWQJ-UHFFFAOYSA-N	No	0.9	448.101	0
5481985	AC1LA3PY			C37H49N5O4	CC1=NC=C(C=C1)CN2CCN(C(C2)C(=O)NC(C)(C)C)CC(CC(CC3=CC=CC=C3)C(=O)NC4C(CC5=CC=CC=C45)O)O	FHGXAASKOJAWKN-PPJSLLJVSA-N	No	3.2	627.378	0
5353269	11,12-epoxyeicosatrienoic acid			C20H32O3	CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O	DXOYQVHGIODESM-ATELOPIESA-N	No	5.4	320.235	0
5358385	MLS000563058		HMDB0034410	C19H18O11	C1=C2C(=CC(=C1O)O)OC3=CC(=C(C(=C3C2=O)O)C4C(C(C(C(O4)CO)O)O)O)O	AEDDIBAIWPIIBD-UHFFFAOYSA-N	No	-0.4	422.085	0
5231666	Methanetriol			CH4O3	C(O)(O)O	RLAHWVDQYNDAGG-UHFFFAOYSA-N	No	-1.6	64.016	0
5282915	18-hydroxyoctadecanoic acid			C18H36O3	C(CCCCCCCCC(=O)O)CCCCCCCCO	VLHZUYUOEGBBJB-UHFFFAOYSA-N	No	5.3	300.266	0
5311096	SB-277011			C28H30N4O	C1CC(CCC1CCN2CCC3=C(C2)C=CC(=C3)C#N)NC(=O)C4=CC=NC5=CC=CC=C45	OLWRVVHPJFLNPW-UHFFFAOYSA-N	No	4.6	438.242	0
5168638	AC1NQ2P3			C21H40O4	CCCCCCCCC=CCCCCCCCCOC(=O)C(CO)O	JPJYKWFFJCWMPK-UHFFFAOYSA-N	No	6.7	356.293	0
5072427	Silane, (1,1-dimethylethyl)dimethyl-			C6H16Si	CC(C)(C)[SiH](C)C	QCIWZIYBBNEPKB-UHFFFAOYSA-N	No	NA	116.102	0
5288980	2-IMINIOPROPANOATE	C20904		C3H5NO2	CC(=N)C(=O)O	DUAWRLXHCUAWMK-UHFFFAOYSA-N	No	-0.2	87.032	0
5481992	AC1LA3QG			C38H47N5O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=C(C=CO6)N=C5	APYLHGQERCKLFK-JMGLEEQKSA-N	No	3.3	653.358	0
5459151	Ecdysterone			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-WCSUJQKGSA-N	No	0.5	480.309	0
5484286	3-Methoxymorphinan			C17H23NO	COC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1	ILNSWVUXAPSPEH-USXIJHARSA-N	No	3	257.178	0
5481999	AC1LA3T7			C38H47N5O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=C(O5)N=CC=C6	SIZLAJZUXGNMNI-CSKOYSJUSA-N	No	3.6	653.358	0
5280362	Quercetin 3-sulfate	C00616		C15H10O10S	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)O	DNAYVNOVGHZZLH-UHFFFAOYSA-N	No	1.6	381.999	0
5464047	AC1NUYWZ			C23H25O12+	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O	PXUQTDZNOHRWLI-YHPVKKIOSA-O	No	NA	493.135	1
5459897	L-erythrulose 1-phosphate	C03394		C4H9O7P	C(C(C(=O)COP(=O)(O)O)O)O	TZCZUVPSFJZERP-VKHMYHEASA-N	No	-3.1	200.009	0
5283577	N-(tetracosanoyl)-sphinganine		HMDB0011768	C42H85NO3	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(CCCCCCCCCCCCCCC)O	BPLYVSYSBPLDOA-WVILEFPPSA-N	No	17.7	651.653	0
5317757	AC1NSW03			C21H18O6	CC(=CCC1=C(C=C2C(=C1O)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2)OC)C	PVKQULHHWVQXLE-UHFFFAOYSA-N	No	4.7	366.11	0
5469265	NSC685124			C19H15Cl2NO	C1C(=CC2=CC=C(C=C2)Cl)C(=O)C(=CC3=CC=C(C=C3)Cl)CN1	LBNHBGZGFHYLAA-KAVGSWPWSA-N	No	4.4	343.053	0
5311114	FR190997			C37H33Cl2N5O5	CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)NC)Cl)C(=C1)OCC5=CC=CC=N5	YFMDLMSUZMRKKH-SFQUDFHCSA-N	No	5.8	697.186	0
5324781	2-AMINOPYRROLE			C4H6N2	C1=CNC(=C1)N	QLSWIGRIBOSFMV-UHFFFAOYSA-N	No	0.4	82.053	0
5492170	Benzoylalanylarginine			C16H23N5O4	CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1=CC=CC=C1	FDSPJMDEWGLXKT-JQWIXIFHSA-N	No	-0.3	349.175	0
5311425	SB-234551			C34H34N2O9	CCCCN1C(=C(C=N1)C=C(CC2=CC3=C(C=C2OC)OCO3)C(=O)O)C4=C(C=C(C=C4)OC)OCC5=CC=CC=C5C(=O)O	MCHCGWZNXSZKJY-OEAKJJBVSA-N	No	5.7	614.226	0
5284469	8001-35-2			C10H8Cl8	C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl	OEJNXTAZZBRGDN-UHFFFAOYSA-N	No	4.7	411.808	0
5386428	(3E,5E)-3,5-dibenzylidenepiperidin-4-one			C19H17NO	C1C(=CC2=CC=CC=C2)C(=O)C(=CC3=CC=CC=C3)CN1	KPVTZSGWKGUMLH-JYFOCSDGSA-N	No	3.2	275.131	0
5311281	CYTOCHALASIN B	C19954		C29H37NO5	CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	GBOGMAARMMDZGR-TYHYBEHESA-N	No	3.4	479.267	0
5351506	NSC26665		HMDB0030820	C15H16O9	C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O	XHCADAYNFIFUHF-UHFFFAOYSA-N	No	-0.6	340.079	0
5102550	AC1NNV5B			C5H13FNO+	C[N+](C)(C)CCOF	DVHGPIMFZATVOV-UHFFFAOYSA-N	No	0.7	122.098	1
5460412	7S,8S-DiHODE	C07354		C18H32O4	CCCCCC=CCC=CC(C(CCCCCC(=O)O)O)O	NMONGVDUESEHOK-MPOZZNMKSA-N	No	3.9	312.23	0
5282907	3-hydroxyoctadecanoic acid			C18H36O3	CCCCCCCCCCCCCCCC(CC(=O)O)O	POMQYTSPMKEQNB-UHFFFAOYSA-N	No	6.9	300.266	0
5315206	AC1NSSTA			C27H30O17	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	CSNXTSWTBUEIJB-PXJYGDGDSA-N	No	-1.7	626.148	0
5310966	Varenicline		HMDB0015398	C13H13N3	C1C2CNCC1C3=CC4=NC=CN=C4C=C23	JQSHBVHOMNKWFT-DTORHVGOSA-N	No	0.8	211.111	0
5482006	AC1LA3TS			C38H47N5O4S	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=C(S5)N=CC=C6	AIUFCENHONWFHI-CSKOYSJUSA-N	No	4.2	669.335	0
5273583	1H-Imidazol-1-amine			C3H5N3	C1=CN(C=N1)N	MXZANEWAFZMPKW-UHFFFAOYSA-N	No	-0.3	83.048	0
5278502	AC1NQT0P			C40H68N10O16	CC(=O)NC1C(C=C(OC1C(C(CO)O)OC(=O)NCCCCCCCCCCCCCCNC(=O)OC(C2C(C(C=C(O2)C(=O)O)N=C(N)N)NC(=O)C)C(CO)O)C(=O)O)N=C(N)N	XQQBYSBRHJGMBO-JMMOPUKXSA-N	No	-1.1	944.481	0
5351130	NSC5159			C32H32O14	CC1C(C(C(C(O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)OC7C(C(C(C(O7)C)O)OC)O)O)O	PONPPNYZKHNPKZ-UHFFFAOYSA-N	No	2.1	640.179	0
5273571	AC1NRV6K			C11H15F2N5O11P3S-	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)([O-])OP(=O)(C(F)(F)P(=O)(O)O)O)N=[N+]=[N-]	SEPPCSOAWWUILK-GZUPTARXSA-M	No	-1	555.967	-1
5293655	Ilixathin			C27H30O16	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	IKGXIBQEEMLURG-UHFFFAOYSA-N	No	-1.3	610.153	0
5480814	AC1NUJQ4			C44H68N6O6S3	CCC(C)C(C(=O)NCCC1=C(N=CS1)C)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)C3=CC=CC=C3SCCCCCC4C5C(CS4)NC(=O)N5)O)O	IOPVPTNSMVSHSU-ICXMMALASA-N	No	7.7	872.436	0
5318979	flavan-3,4-diol			C15H14O3	C1=CC=C(C=C1)C2C(C(C3=CC=CC=C3O2)O)O	XIMADJWJJOMVID-UHFFFAOYSA-N	No	1.7	242.094	0
5481983	AC1LA3PS			C40H49N5O4	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=CC=CC=C6N=C5	JFFVTCOLDQQGTQ-YZWOXGCDSA-N	No	4.1	663.378	0
5327131	(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE			C17H14BrN6+	C1=CC(=CC(=C1)Br)C2=CC(=[N+]3C(=N2)N=CN3)NCC4=CC=NC=C4	YWBFPKPWMSWWEA-UHFFFAOYSA-O	No	3.9	381.046	1
5282593	HOMATROPINE	C07814		C16H21NO3	CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O	ZTVIKZXZYLEVOL-DGKWVBSXSA-N	No	1.9	275.152	0
5478933	Ximelagatran			C24H35N5O5	CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N	ZXIBCJHYVWYIKI-PZJWPPBQSA-N	No	2.2	473.264	0
5458428	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-JHADDHBZSA-N	No	2.7	507.262	0
5172949	Carbamoylmethyl Benzoate			C9H9NO3	C1=CC=C(C=C1)C(=O)OCC(=O)N	HBEWADIWKZVJSD-UHFFFAOYSA-N	No	0.7	179.058	0
5460032	L-Erythrulose	C02045	HMDB0006293	C4H8O4	C(C(C(=O)CO)O)O	UQPHVQVXLPRNCX-VKHMYHEASA-N	No	-2	120.042	0
5284632	Trospium			C25H30NO3+	C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O	OYYDSUSKLWTMMQ-AIZNXBIQSA-N	No	4.4	392.223	1
5326976	DMAT			C9H7Br4N3	CN(C)C1=NC2=C(N1)C(=C(C(=C2Br)Br)Br)Br	SLPJGDQJLTYWCI-UHFFFAOYSA-N	No	4.7	476.733	0
5459827	5alpha-Cholesta-7,24-dien-3beta-ol			C27H44O	CC(CCC=C(C)C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C	PKEPPDGGTSZLBL-SKCNUYALSA-N	No	7.8	384.339	0
5236785	AC1NR9FE			C27H54NO4+	CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	SVJLJQBGUITFLI-UHFFFAOYSA-O	No	9.2	456.405	1
5329006	690206-97-4			C16H13ClFN3O2	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OC	YHUIUSRCUKUUQA-UHFFFAOYSA-N	No	4.1	333.068	0
5284433	NIVALENOL			C15H20O7	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO	UKOTXHQERFPCBU-XBXCNEFVSA-N	No	-1.7	312.121	0
5481998	AC1LA3T4			C40H50N4O5	CC1=C(OC2=CC=CC=C12)CN3CCN(C(C3)C(=O)NC(C)(C)C)CC(CC(CC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O	WHERZNBVXWXRIV-LFYNLAODSA-N	No	4.7	666.378	0
5311108	FK-3657			C30H27Cl2N5O4	CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CN=C(C=C4)NC(=O)C)Cl)C=C1	XCKWRUGRUFVXGC-NTEUORMPSA-N	No	4.5	591.144	0
5311283	NFPS			C24H24FNO3	CN(CCC(C1=CC=C(C=C1)F)OC2=CC=C(C=C2)C3=CC=CC=C3)CC(=O)O	FDORQEIHOKEJNX-UHFFFAOYSA-N	No	2.9	393.174	0
5313798	DHPC			C20H41NO8P+	CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC	DVZARZBAWHITHR-GOSISDBHSA-O	No	2.7	454.257	1
5282977	2-oxoheptanoic acid			C7H12O3	CCCCCC(=O)C(=O)O	IDDYNNYMUPHFMO-UHFFFAOYSA-N	No	1.6	144.079	0
5311423	SB207710			C19H27IN2O4	CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)I	FCKKCDRMGKXQDK-UHFFFAOYSA-N	No	3.5	474.102	0
5362485	Strontium dichloride			Cl2Sr	[Cl-].[Cl-].[Sr+2]	AHBGXTDRMVNFER-UHFFFAOYSA-L	Yes	NA	157.843	0
5380085	3,3''-Biflavone, 4',4''',5,5'',7,7''-hexahydroxy-			C30H18O10	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O	DOPQYNBOAIAFJS-UHFFFAOYSA-N	No	5.1	538.09	0
5491959	H 1356			C55H88N14O15S2	CC(C)CC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C=O)C(=O)NC(C)C(=O)O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)C(CC34C=CC5(C(C3S4)S5)O)NC(=O)C(C)N	CWDBKYUARDUIEM-KTQAENQISA-N	No	-4.7	1248.6	0
5288409	Maltohexaose		HMDB0012253	C36H62O31	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O	OCIBBXPLUVYKCH-QXVNYKTNSA-N	No	-13.3	990.328	0
5312112	(S)-PIA			C19H23N5O4	CC(CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	RIRGCFBBHQEQQH-KFAHYOAQSA-N	No	2	385.175	0
5090648	Tylophorine			C24H27NO4	COC1=C(C=C2C(=C1)C3=C(CN4CCCC4C3)C5=CC(=C(C=C52)OC)OC)OC	SSEUDFYBEOIWGF-UHFFFAOYSA-N	No	4.7	393.194	0
5332859	AS 1269574			C13H14BrN3O	CC1=CC(=NC(=N1)C2=CC=C(C=C2)Br)NCCO	DUKPGOOUJNUIOI-UHFFFAOYSA-N	No	2.6	307.032	0
5481345	Acetylpepstatin			C31H57N5O9	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C)O	WKYBEGDEGRCZNF-LBTYKNIQSA-N	No	1.7	643.416	0
5469266	NSC685125			C19H15N3O5	C1C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])CN1	YUYPWAMLWZVHAE-KAVGSWPWSA-N	No	2.8	365.101	0
5473836	NSC33668			C28H20N4O16S4	C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O	UYTCJBFOLUYGBH-ZSFFHVPQSA-N	No	2.9	795.976	0
5482000	AC1LA3TA			C41H51N5O7	CCOC(=O)C1=CN=C2C(=C1)C=C(O2)CN3CCN(C(C3)C(=O)NC(C)(C)C)CC(CC(CC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O	CXDXPJIIEKARJN-BWVGLTGSSA-N	No	3.8	725.379	0
5312633	7-Hexadecynoic acid			C16H28O2	CCCCCCCCC#CCCCCCC(=O)O	XNLVWARRDCVUBL-UHFFFAOYSA-N	No	6.2	252.209	0
5146819	143112-50-9			C12H17N5O3S	CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCC(C3)N	SZJGHUNJZRXXCA-UHFFFAOYSA-N	No	-0.3	311.105	0
5481993	AC1LA3QJ			C38H45N5O6	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)C(=O)C5=CN=C6C(=C5)C=CO6	QVJNQJNEJNILTO-QNRCCSGTSA-N	No	3.1	667.337	0
5315773	Centaureidin		HMDB0130255	C18H16O8	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O)OC)O)OC)O	BZXULYMZYPRZOG-UHFFFAOYSA-N	No	2.8	360.085	0
5311382	PD0166285			C26H27Cl2N5O2	CCN(CC)CCOC1=CC=C(C=C1)NC2=NC=C3C=C(C(=O)N(C3=N2)C)C4=C(C=CC=C4Cl)Cl	IFPPYSWJNWHOLQ-UHFFFAOYSA-N	No	5.6	511.154	0
5311009	ARL66096			C14H22F2N5O12P3S	CCCSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O	ZQXUQOHLHUWLSA-WOUKDFQISA-N	No	-3.3	615.017	0
5282152	Veronicastroside	C12630		C27H30O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	SHPPXMGVUDNKLV-KMFFXDMSSA-N	No	-0.6	594.158	0
5353264	OAG			C23H42O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)C	PWTCCMJTPHCGMS-ZHACJKMWSA-N	No	6.9	398.303	0
5315991	SCHEMBL14371354			C18H21NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O	OROGSEYTTFOCAN-ZZPCZDPWSA-N	No	1.1	299.152	0
5332577	N'-(4-bromobenzylidene)isonicotinohydrazide			C13H10BrN3O	C1=CC(=CC=C1C=NNC(=O)C2=CC=NC=C2)Br	WJDGJNGJDIMLRB-CXUHLZMHSA-N	No	2.2	303.001	0
5280053	AC1NQWBQ			C26H29N5O7	CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC#C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C	QCUZOJBYWQPLIN-BNMFZAHFSA-N	No	0.9	523.207	0
5007251	AC1NME2W			C21H44NO2+	CCCCCCCCCCCCCC=CC(C(CO)[N+](C)(C)C)O	XOKJULOVXVISRP-UHFFFAOYSA-N	No	6.3	342.337	1
5482001	AC1LA3TD			C39H49N5O6	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=CC(=CN=C6O5)CO	HGLNUSNAKTZJGO-RKBYETOKSA-N	No	2.7	683.368	0
5311359	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-NGKRNLQBSA-N	Yes	NA	602.2	0
5484463	Pseudoisocyanine			C23H23N2+	CCN1C(=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41	AGJZCWVTGOVGBS-UHFFFAOYSA-N	No	5.6	327.186	1
5288811	Methyllycaconitine			C37H50N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	XLTANAWLDBYGFU-VTLKBQQISA-N	No	1	682.347	0
5288350	Galalphal-4Galbeta			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-IBLCYFAMSA-N	No	-4.7	342.116	0
5312440	9E-heptadecenoic acid	C16536	HMDB0031046	C17H32O2	CCCCCCCC=CCCCCCCCC(=O)O	QSBYPNXLFMSGKH-CMDGGOBGSA-N	No	6.9	268.24	0
5311380	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-ZUVMSYQZSA-N	No	3.4	364.071	0
5480813	AC1NUJQ1			C37H62N6O6S2	CCC(C)C(C(=O)NCCC1=C(N=CS1)C)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)O)O	YADICXSVCIPJKS-MNWRYWMHSA-N	No	5.1	750.417	0
5071775	AC1NNKP7			C7H17N2O2+	C[N+](C)(C)CC(CC(=O)O)N	DAWBGYHPBBDHMQ-UHFFFAOYSA-O	No	-3.4	161.129	1
5369886	N'-Crotonalideneisoniazid			C10H11N3O	CC=CC=NNC(=O)C1=CC=NC=C1	YLWYNCPRXFCNLQ-WYIUXTECSA-N	No	0.9	189.09	0
5481991	AC1LA3QD			C38H49N5O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=C6C(=C5)CCO6	CFGOUUWGBUPZCL-PPJSLLJVSA-N	No	3.1	655.373	0
5496556	Lysyl-alanyl-alanine			C12H24N4O4	CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCCN)N	FZIJIFCXUCZHOL-HLTSFMKQSA-N	No	-4.9	288.18	0
5481984	AC1LA3PV			C38H51N5O5	CCOC1=NC=C(C=C1)CN2CCN(C(C2)C(=O)NC(C)(C)C)CC(CC(CC3=CC=CC=C3)C(=O)NC4C(CC5=CC=CC=C45)O)O	OMVIYEGFPJBUMA-DJJJNLSMSA-N	No	3.5	657.389	0
5112012	AC1NOEX6			C17H15NO4	COC1=CC(=CC(=C1O)OC)C=C2C3=CC=CC=C3NC2=O	YSERLISPSDGHNH-UHFFFAOYSA-N	No	2.5	297.1	0
5148119	3-ethoxy-butan-1-ol			C6H14O2	CCOC(C)CCO	UTVOVDXBOIGHTP-UHFFFAOYSA-N	No	0.6	118.099	0
5311311	NEUROKININ A			C50H80N14O14S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)N	HEAUFJZALFKPBA-JPQUDPSNSA-N	No	-4.8	1132.57	0
5482004	AC1LA3TM			C39H49N5O5	CC1=NC=C2C=C(OC2=C1)CN3CCN(C(C3)C(=O)NC(C)(C)C)CC(CC(CC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O	AACGEOQWBRCPAI-GZQRKPJDSA-N	No	3.6	667.373	0
5278504	AC1NQT0V			C40H58N12O18	CC(=O)NC1C(C=C(OC1C(C(CO)O)OC(=O)NCCCNC(=O)C2=CC=C(C=C2)C(=O)NCCCNC(=O)OC(C3C(C(C=C(O3)C(=O)O)N=C(N)N)NC(=O)C)C(CO)O)C(=O)O)N=C(N)N	RPKBYRQAOXPXEO-LYTINLMASA-N	No	-5.9	994.399	0
5282848	4,7,10,13,16-Docosapentaenoic acid			C22H34O2	CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O	AVKOENOBFIYBSA-GUTOPQIJSA-N	No	6.9	330.256	0
5479205	U-75875			C45H61N7O7	CCC(C)C(C(=O)NCC1=CC=CC=N1)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)C(CC3=CN=CN3)NC(=O)COC4=CC=CC5=CC=CC=C54)O)O	ZTKCGLWIXHAITR-JIFWBGJESA-N	No	6.1	811.463	0
5284597	Normethandrone	C14491		C19H28O2	CC12CCC3C(C1CCC2(C)O)CCC4=CC(=O)CCC34	ZXSWTMLNIIZPET-ZOFHRBRSSA-N	No	2.8	288.209	0
5288382	geldanamycin	C11222		C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-KSRBKZBZSA-N	No	2	560.273	0
5313131	AC1NSOCQ			C38H77NO8P+	CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC	LJARBVLDSOWRJT-PSXMRANNSA-O	No	12.5	706.539	1
5001536	AC1NM9ZY			C19H17NO3	C1=CC=C2C(=C1)C=CC=C2OCCNC(=O)C3=CC=CC=C3O	KKVSSBKJOCGLKZ-UHFFFAOYSA-N	No	4.3	307.121	0
5131768	GNF-Pf-5167			C22H30N4O	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)N(C)C	GMRBPSGIDSVDTP-UHFFFAOYSA-N	No	3.7	366.242	0
5311057	CP-99994			C19H24N2O	COC1=CC=CC=C1CNC2CCCNC2C3=CC=CC=C3	DTQNEFOKTXXQKV-HKUYNNGSSA-N	No	2.9	296.189	0
5312289	9-methyldecanoic acid		HMDB0034456	C11H22O2	CC(C)CCCCCCCC(=O)O	VSAJTRPXXNCHGB-UHFFFAOYSA-N	No	4.3	186.162	0
5481987	AC1LA3Q4			C37H49N5O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=C(N=CC=C5)OC	NMHZNRIVIFPIMI-PXQQMZJSSA-N	No	3.1	643.373	0
5481994	AC1LA3QP			C39H51N7O4	CC1=NN(C2=NC=C(C=C12)CN3CCN(C(C3)C(=O)NC(C)(C)C)CC(CC(CC4=CC=CC=C4)C(=O)NC5C(CC6=CC=CC=C56)O)O)C	JZVBSCXBZJRRCG-CQOVWVSHSA-N	No	3.2	681.4	0
5480811	AC1NUJPV			C44H66N6O6S2	CCC(C)C(C(=O)NCC1=CC=CC=N1)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)C3=CC=CC=C3SCCCCCC4C5C(CS4)NC(=O)N5)O)O	LPKLLVQXGGDXFZ-HPHNFZDESA-N	No	6.7	838.449	0
5283007	12(13)Ep-9-KODE		HMDB0013623	C18H30O4	CCCCCC1C(O1)C=CC(=O)CCCCCCCC(=O)O	RCMABBHQYMBYKV-BUHFOSPRSA-N	No	4	310.214	0
5479787	Ancriviroc			C28H37BrN4O3	CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br	ZGDKVKUWTCGYOA-BXVZCJGGSA-N	No	4.3	556.205	0
5359423	RACEMETHORPHAN			C18H25NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC	MKXZASYAUGDDCJ-HSFDIDPMSA-N	No	3.4	271.194	0
5351363	Ubiquitin Isopeptidase Inhibitor II, F6			C21H21NO	CC1=CC=C(C=C1)C=C2CNCC(=CC3=CC=C(C=C3)C)C2=O	PKCYYPHSCUSQDK-AYKLPDECSA-N	No	3.9	303.162	0
5280417	3,7-Di-O-methylquercetin	C01265	HMDB0029263	C17H14O7	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O	LUJAXSNNYBCFEE-UHFFFAOYSA-N	No	2.8	330.074	0
5311120	SB-290157			C22H28N4O4	C1=CC=C(C=C1)C(COCC(=O)NC(CCCN=C(N)N)C(=O)O)C2=CC=CC=C2	RRKKJYBCPXAJAO-IBGZPJMESA-N	No	1.6	412.211	0
5061639	74270-72-7			C13H11ClN4OS	C1=CC(=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2)Cl	QVPPQDAPAFWTCK-UHFFFAOYSA-N	No	2.3	306.034	0
5486915	Tyrosyl-alanyl-glycyl-phenylalanyl-cysteine S-ethyl ester			C28H37N5O7S	CCSCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	KYYUHCKJIWNNNL-SZOBAZRNSA-N	No	-1.7	587.241	0
5081553	2-Thiazolidinecarboxylic acid, 4-oxo-			C4H5NO3S	C1C(=O)NC(S1)C(=O)O	VCBWTURINQLAAL-UHFFFAOYSA-N	No	-0.3	146.999	0
5255303	AC1NQUZL			C16H30N4O4	C1CN2CCN(CCCN(CC2)CC(=O)O)CCN(C1)CC(=O)O	SYFGLWDDLZQFNI-UHFFFAOYSA-N	No	-4.7	342.227	0
5351234	4'-METHYLCHRYSOERIOL			C17H14O6	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC	AOLOMULCAJQEIG-UHFFFAOYSA-N	No	2	314.079	0
5060023	AC1NN00R			C13H17N3O5	C1=CC(=CC=C1CC(C(=O)NCC(=O)NCC(=O)O)N)O	HIINQLBHPIQYHN-UHFFFAOYSA-N	No	-3.5	295.117	0
5481995	AC1LA3QS			C39H49N5O4	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CNC6=CC=CC=C65	ZAFZTRIEIZFEAR-DMKVVCBQSA-N	No	4	651.378	0
5482002	AC1LA3TG			C38H47N5O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=C(O5)C=NC=C6	PHTGQOYLTMJQER-JMGLEEQKSA-N	No	3.2	653.358	0
5334620	AC1NSIFJ			C16H15N3O	CC(=CC1=CC=CC=C1)C=NNC(=O)C2=CC=NC=C2	FSFKVSPCDZARKW-GTSFMQCKSA-N	No	2.6	265.122	0
5481988	AC1LA3Q7			C37H49N5O4S	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=C(N=CC=C5)SC	SUVMGYUHKSTITP-PXQQMZJSSA-N	No	3.6	659.351	0
5327043	UNII-BJK5U4XT4B			C30H31NO5S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C3=C(C=C2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5	NJVFOFMHUJJIMB-UHFFFAOYSA-N	No	6.1	517.192	0
5480809	AC1NUJPP			C37H60N6O6S	CCC(C)C(C(=O)NCC1=CC=CC=N1)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)O)O	HXCJIRVPODLVIG-CBVSXNOXSA-N	No	4.2	716.43	0
5282602	18-methylicosanoic acid			C21H42O2	CCC(C)CCCCCCCCCCCCCCCCC(=O)O	WSRCOZWDQPJAQT-UHFFFAOYSA-N	No	9.5	326.318	0
5282362	4'-Hydroxychalcone	C14232	"HMDB0135603;HMDB0135607"	C15H12O2	C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)O	UAHGNXFYLAJDIN-IZZDOVSWSA-N	No	2.7	224.084	0
5327006	3-phosphoglyceric acid			C3H7O7P	C(C(C(=O)O)O)OP(=O)(O)O	OSJPPGNTCRNQQC-REOHCLBHSA-N	No	-2.6	185.993	0
5313015	AC1NSO32			C30H61NO8P+	CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC	XCCDCYFQYUARAY-MUUNZHRXSA-O	No	8.1	594.413	1
5353279	14,15-Oxido-5,8,11-eicosatrienoic acid			C20H32O3	CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O	JBSCUHKPLGKXKH-JFGLUDJCSA-N	No	5.3	320.235	0
5230755	1,4-dioxane-2-carboxylic Acid			C5H8O4	C1COC(CO1)C(=O)O	VGBAYGFELCUXBS-UHFFFAOYSA-N	No	-0.7	132.042	0
5278503	AC1NQT0S			C40H52N10O16	CC(=O)NC1C(C=C(OC1C(C(CO)O)OC(=O)NCC2=CC=C(C=C2)C3=CC=C(C=C3)CNC(=O)OC(C4C(C(C=C(O4)C(=O)O)N=C(N)N)NC(=O)C)C(CO)O)C(=O)O)N=C(N)N	RVODFFKWWDBAIQ-JMMOPUKXSA-N	No	-4	928.356	0
5482005	AC1LA3TP			C38H47N5O4S	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CSC6=C5C=CC=N6	CVHFWKHAVARIHF-OUHNBOTBSA-N	No	4.1	669.335	0
5276854	N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE			C10H15N3O2	CC1=CC(=C(C=C1)NCCCN)[N+](=O)[O-]	FKZUPMCBVURANR-UHFFFAOYSA-N	No	1.7	209.116	0
5481997	AC1LA3T1			C39H48N4O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=C(C=C5)OC=C6	LDBPJEKKLKFZHH-DCGJKTOASA-N	No	4.3	652.362	0
5313299	AC1NSOQQ			C42H85NO8P+	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC	RTWAYAIMWLNAJW-RRHRGVEJSA-O	No	14.6	762.601	1
5353357	6,7-dihydroxyflavone		HMDB0130927	C15H10O4	C1=CC=C(C=C1)C2=CC(=O)C3=CC(=C(C=C3O2)O)O	GSAOUZGPXSGVRS-UHFFFAOYSA-N	No	3.3	254.058	0
5271991	Ganhuangenin			C17H14O8	COC1=C(C=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O	CPFJPTACQDZPLS-UHFFFAOYSA-N	No	2.3	346.069	0
5459822	(R)-3-Amino-2-methylpropanoic acid	C01205	HMDB0002299	C4H9NO2	CC(CN)C(=O)O	QCHPKSFMDHPSNR-GSVOUGTGSA-N	No	-2.9	103.063	0
5460026	Gentiobiose			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-CQUJWQHSSA-N	No	-4.7	342.116	0
5487427	Tiotropium			C19H22NO4S2+	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C	LERNTVKEWCAPOY-FPISHFTHSA-N	No	2.3	392.099	1
5481986	AC1LA3Q1			C36H46ClN5O4	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=C(C=C5)Cl	KEZWGZKGBARAAS-CSPLBRPISA-N	No	3.7	647.324	0
5104690	2,3-Dichloro-benzenesulfonic acid			C6H4Cl2O3S	C1=CC(=C(C(=C1)Cl)Cl)S(=O)(=O)O	ZGZXYZZHXXTTJN-UHFFFAOYSA-N	No	1.9	225.926	0
5312109	Canfosfamide			C26H40Cl4N5O10PS	C1=CC=C(C=C1)C(C(=O)O)NC(=O)C(CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)NC(=O)CCC(C(=O)O)N	OJLHWPALWODJPQ-QNWVGRARSA-N	No	-1.7	787.096	0
5281695	Santin	C10180		C18H16O7	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O)OC)O)OC	DWZAJFZEYZIHPO-UHFFFAOYSA-N	No	3.1	344.09	0
5480810	AC1NUJPS			C43H71N7O7S	CCC(C)C(C(=O)NCC1=CC=CC=N1)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)CCCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)O)O	ZTAITGYNGSCEIH-JXFBIYNMSA-N	No	4.5	829.514	0
5375667	7-Hydroxy-4-(trifluoromethyl)coumarin			C10H5F3O3	C1=CC2=C(C=C1O)OC(=O)C=C2C(F)(F)F	CCKWMCUOHJAVOL-UHFFFAOYSA-N	No	2.4	230.019	0
5480812	AC1NUJPY			C44H66N6O7S	CCC(C)C(C(=O)NCC1=CC=CC=N1)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)C3=CC=CC=C3OCCCCCC4C5C(CS4)NC(=O)N5)O)O	NYAYTMADCGOYLI-HPHNFZDESA-N	No	6.2	822.471	0
5284369	CINNAMYL ANTHRANILATE	C19374		C16H15NO2	C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N	GABQNAFEZZDSCM-RMKNXTFCSA-N	No	4	253.11	0
5231054	182230-43-9			C16H14F3N5O	CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	BCEHBSKCWLPMDN-UHFFFAOYSA-N	No	1.5	349.115	0
5480679	Cgp-53437			C42H56N4O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)C(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O	NAJDZKGRZBLNON-RKGCBODKSA-N	No	5.8	728.415	0
5289366	alphaNeuAc2-3betaGal			C17H29NO14	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)O)CO)O)O	GKHDMBQTTHCDCR-AQQDFGJOSA-N	No	-5.1	471.159	0
5382105	Luteolin 8-glucoside		HMDB0030614	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O	PLAPMLGJVGLZOV-UHFFFAOYSA-N	No	-0.2	448.101	0
5459217	Apigenin 7-O-neohesperidoside		HMDB0038848	C27H30O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	RPMNUQRUHXIGHK-UHFFFAOYSA-N	No	-0.2	578.164	0
5486916	Tyrosyl-alanylglycyl-phenylalanyl-cysteine S-butyl ester			C30H41N5O7S	CCCCSCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	TXGUDNOINHXEMY-RYCFVGSHSA-N	No	-0.8	615.273	0
5312129	EP4A			C32H29F3N4O4S2	CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=C(S4)C)C5=CC=CC=C5C(F)(F)F	JYZLVNVGBRFRME-UHFFFAOYSA-N	No	7.3	654.158	0
5260488	(4-hydroxyphenyl)methanediol			C7H8O3	C1=CC(=CC=C1C(O)O)O	AIBXBLOFSGQYFA-UHFFFAOYSA-N	No	0.1	140.047	0
5131548	AC1NO36F			C14H10O5	C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)C(=O)O)O	XEWYFIXXJRNLJV-UHFFFAOYSA-N	No	2.8	258.053	0
5481989	AC1LA3QA			C38H46ClN5O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=C6C(=C5Cl)C=CO6	UFELAQKNFHLHDW-CCVAOMPMSA-N	No	4.2	687.319	0
5282340	SSR 125543	C14129		C27H28ClFN2OS	CC1=C(C=C(C=C1)C(CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=CC(=C(C=C4Cl)OC)C)F	IEAKXXNRGSLYTQ-DEOSSOPVSA-N	No	8	482.159	0
5481996	AC1LA3QV			C38H48N6O4	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=NC6=CC=CC=C6N5	GOVFYIPWKUFSHK-NGKSUJSQSA-N	No	3.5	652.374	0
5482003	CHEMBL81840			C38H47N5O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=C(O5)C=CN=C6	NIQZVJVTQIZVKW-RAHFVTAASA-N	No	3.2	653.358	0
5351489	evex			C18H22NaO5S+	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.[Na+]	VUCAHVBMSFIGAI-ZFINNJDLSA-N	Yes	NA	373.109	1
5352133	carboplatin		HMDB0015093	C6H14N2O4Pt+2	C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt+2]	OLESAACUTLOWQZ-UHFFFAOYSA-N	Yes	NA	373.06	2
5353610	Condacaps			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-ZJGOHBTISA-N	No	7.4	396.339	0
5311448	SQ29548			C21H29N3O4	C1CC2C(C(C1O2)CC=CCCCC(=O)O)CNNC(=O)NC3=CC=CC=C3	RJNDVCNWVBWHLY-YVUOLYODSA-N	No	0.3	387.216	0
5460221	oleate			C18H33O2-	CCCCCCCCC=CCCCCCCCC(=O)[O-]	ZQPPMHVWECSIRJ-KTKRTIGZSA-M	No	7.9	281.248	-1
5362369	CEFTRIAXONE SODIUM			C18H16N8Na2O7S3	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+].[Na+]	FDRNWTJTHBSPMW-GNXCPKRQSA-L	Yes	NA	598.01	0
5351602	NSC83142			C27H30ClNO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)[NH3+])O.[Cl-]	GUGHGUXZJWAIAS-CFCXLQPVSA-N	Yes	NA	563.156	0
5460294	(2S)-2-ammoniobutanedioate			C4H6NO4-	C(C(C(=O)[O-])[NH3+])C(=O)[O-]	CKLJMWTZIZZHCS-REOHCLBHSA-M	No	-2.6	132.03	-1
5460926	(2S)-2,6-diammoniohexanoate			C6H15N2O2+	C(CC[NH3+])CC(C(=O)[O-])[NH3+]	KDXKERNSBIXSRK-YFKPBYRVSA-O	No	-2.4	147.113	1
5288078	4'-epidoxorubicin			C27H30NO11+	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)[NH3+])O	AOJJSUZBOXZQNB-VTZDEGQISA-O	No	1.3	544.182	1
5460135	Cyanocobalamin (Vitamin B12)			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-WZHZPDAFSA-L	Yes	NA	1354.567	0
5147171	L-glutamate			C5H10NO4+	C(CC(=O)O)C(C(=O)O)[NH3+]	WHUUTDBJXJRKMK-VKHMYHEASA-O	No	-3.7	148.061	1
5362471	Codeine hydrate	D00195		C18H23NO4	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.O	WRRSFOZOETZUPG-FFHNEAJVSA-N	Yes	NA	317.163	0
5485228	100929-53-1			C28H39N5O8	CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NCCO)NC(=O)C(CC2=CC=C(C=C2)O)N.CC(=O)O	XZZYKCKUDLGXJA-NJUGUJQKSA-N	Yes	NA	573.28	0
5280447	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-LCDSLSDMSA-N	No	6.2	400.334	0
5282419	Sensorcaine	D01450		C18H31ClN2O2	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.O.Cl	HUCIWBPMHXGLFM-UHFFFAOYSA-N	Yes	NA	342.207	0
5282168	benfotiamine			C19H23N4O6PS	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C	BTNNPSLJPBRMLZ-GHRIWEEISA-N	No	0.5	466.108	0
5460769	bleomycin a2	C06854		C55H84N17O21S3+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O	OYVAGSVQBOHSSS-UAPAGMARSA-O	No	-7.5	1414.519	1
5460037	Isomaltotri-itol			C18H32O16	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O	FZWBNHMXJMCXLU-BLAUPYHCSA-N	No	-7.2	504.169	0
5388983	Vinblastine sulfate			C46H60N4O13S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	KDQAABAKXDWYSZ-PNYVAJAMSA-N	Yes	NA	908.388	0
5311103	staurosporine			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-VCPDCAFQSA-N	No	3.2	466.2	0
5371993	1,25-Dihydroxyvitamin D3			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-NGHQTVFFSA-N	No	5.1	416.329	0
5284456	scopolamine			C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-YXMSTPNBSA-N	No	0.9	303.147	0
5458585	cyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-WCIOLWJGSA-N	No	7.5	1201.841	0
5353933	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-FEMONOMJSA-N	No	3.1	836.525	0
5460299	L-glutamate			C5H8NO4-	C(CC(=O)[O-])C(C(=O)[O-])[NH3+]	WHUUTDBJXJRKMK-VKHMYHEASA-M	No	-2.4	146.045	-1
5462344	Enalapril maleate			C24H32N2O9	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O.C(=CC(=O)O)C(=O)O	OYFJQPXVCSSHAI-BDURURIASA-N	Yes	NA	492.211	0
5311340	UNII-BXU45ZH6LI			C26H25N3O2	CCC1=CC=C(C=C1)OCC2=CC=CC=C2C(=O)NC3=CC4=C(C=C3)N=C(C=C4N)C	VTGBZWHPJFMTKS-UHFFFAOYSA-N	No	5	411.195	0
5281055	Rosiglitazone maleate	D00596		C22H23N3O7S	CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=CC(=O)O)C(=O)O	SUFUKZSWUHZXAV-BTJKTKAUSA-N	Yes	NA	473.126	0
5362051	Ceftazidime pentahydrate			C22H32N6O12S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O	NMVPEQXCMGEDNH-NLYPMKEPSA-N	Yes	NA	636.152	0
5284366	Chlorpheniramine maleate			C20H23ClN2O4	C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O	DBAKFASWICGISY-BTJKTKAUSA-N	Yes	NA	390.135	0
5353844	okadaic acid		HMDB0030441	C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-MDZDMXLPSA-N	No	3.4	804.466	0
5496540	bleomycin B2	C01895		C55H84N20O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O	NBLHOLNNKJBEDC-XOGQCRKLSA-N	No	-9.3	1424.556	0
5283740	Calcitriol Impurities A			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-DRQJEBLXSA-N	No	5.1	416.329	0
5351279	Gramoxone			C12H14ClN2+	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.[Cl-]	PHBHFYCOBFRUKJ-UHFFFAOYSA-M	Yes	NA	221.085	1
5385089	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-YJSQNSDISA-N	No	6	622.408	0
5359013	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-HZDAAVBUSA-N	No	3.4	364.071	0
5288565	(S)-HMG-COA			C27H39N7O20P3S-5	CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)[O-])O)O	CABVTRNMFUVUDM-VRHQGPGLSA-I	No	-6.3	906.118	-5
5284341	4-phenylaniline hydrochloride			C12H12ClN	C1=CC=C(C=C1)C2=CC=C(C=C2)N.Cl	GUHXYHYUBFCYGJ-UHFFFAOYSA-N	Yes	NA	205.066	0
5489213	N-Allyl-3-hydroxy-N-methylmorphinium iodide			C20H28INO	C[N+]1(CCC23CCCCC2C1CC4=C3C=C(C=C4)O)CC=C.[I-]	PTENDMQDFRFOAT-YCLLKCIBSA-N	Yes	NA	425.122	0
5464076	ABTS			C18H18N4O6S4	CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC	ZTOJFFHGPLIVKC-YAFCTCPESA-N	No	2.5	514.011	0
5288451	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-JNTUZXSDSA-N	No	2	560.273	0
5283637	22,23-Dihydrobrassicasterol			C28H48O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	SGNBVLSWZMBQTH-ZRUUVFCLSA-N	No	8.8	400.371	0
5282412	indocyanine green	D01342		C43H47N2NaO6S2	CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]	MOFVSTNWEDAEEK-UHFFFAOYSA-M	Yes	NA	774.277	0
5388998	Naltrexone hydrochloride			C20H24ClNO4	[H+].C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O.[Cl-]	RHBRMCOKKKZVRY-ITLPAZOVSA-N	Yes	NA	377.139	0
5284343	beta-Chloralose			C8H11Cl3O6	C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O	OJYGBLRPYBAHRT-GVUNPQSCSA-N	No	1	307.962	0
5311370	Vapreotide			C57H70N12O9S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N	SWXOGPJRIDTIRL-HFQRKYADSA-N	No	3.6	1130.483	0
5284352	BROMOCRIPTINE MESYLATE			C33H44BrN5O8S	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O	NOJMTMIRQRDZMT-JGYCFGIMSA-N	Yes	NA	749.209	0
5459219	Flavopiridol			C21H20ClNO5	CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O	BIIVYFLTOXDAOV-PXAZEXFGSA-N	No	3.3	401.103	0
5476249	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-WISUYLHISA-N	No	2.7	507.262	0
5459213	Trabectedin			C39H43N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	PKVRCIRHQMSYJX-MNJQDTOQSA-N	No	3.4	761.262	0
5128032	2-aminopentanedioate			C5H7NO4-2	C(CC(=O)[O-])C(C(=O)[O-])N	WHUUTDBJXJRKMK-UHFFFAOYSA-L	No	-2.4	145.038	-2
5460544	L-glutamate			C5H7NO4-2	C(CC(=O)[O-])C(C(=O)[O-])N	WHUUTDBJXJRKMK-VKHMYHEASA-L	No	-2.4	145.038	-2
5351204	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-PNFJWZTBSA-N	No	2	280.167	0
5288798	(R)-mevalonate			C6H11O4-	CC(CCO)(CC(=O)[O-])O	KJTLQQUUPVSXIM-ZCFIWIBFSA-M	No	-0.4	147.066	-1
5282797	9Z,12E-octadecadienoic acid			C18H32O2	CCCCCC=CCC=CCCCCCCCC(=O)O	OYHQOLUKZRVURQ-KQHSAVHASA-N	No	6.8	280.24	0
5282487	Paroxetine hydrochloride hemihydrate	D02260		C38H44Cl2F2N2O7	C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.O.Cl.Cl	MQZOATSIFWSKKT-OASXIEIISA-N	Yes	NA	748.249	0
5356758	8-Oxo-7,8-dihydrodeoxyguanine			C5H5N5O	C1=C2C(=NC(=N1)N)NC(=O)N2	LEFZRUQODOYVMO-UHFFFAOYSA-N	No	-1.2	151.049	0
5360881	ABTS (diammonium salt)			C18H24N6O6S4	CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)[O-])CC.[NH4+].[NH4+]	OHDRQQURAXLVGJ-HLVWOLMTSA-N	Yes	NA	548.064	0
5283834	3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid			C24H40O4	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	KXGVEGMKQFWNSR-DNZDVJRKSA-N	No	4.9	392.293	0
5388993	UNII-5J49Q6B70F			C46H56N4O10	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	OGWKCGZFUXNPDA-CFWMRBGOSA-N	No	2.8	824.4	0
5284630	TROLEANDOMYCIN			C41H67NO15	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	LQCLVBQBTUVCEQ-MCQAQMIOSA-N	No	4.3	813.451	0
5458396	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-GIZPEXAFSA-N	No	-1	480.163	0
5351553	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-MUVOPGJFSA-N	No	-1.2	804.378	0
5458629	67526-95-8			C34H50O12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-HSFUPMNESA-N	No	3.6	650.33	0
5310990	CHEMBL428504			C29H38N2O6	CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4	MOTJMGVDPWRKOC-MXSCXNJPSA-N	No	2.4	510.273	0
5460332	Linoleate			C18H31O2-	CCCCCC=CCC=CCCCCCCCC(=O)[O-]	OYHQOLUKZRVURQ-HZJYTTRNSA-M	No	7.2	279.232	-1
5385074	Puerarin			C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	HKEAFJYKMMKDOR-UHFFFAOYSA-N	No	0	416.111	0
5282847	icosa-5,8,11,14,17-pentaenoic acid			C20H30O2	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O	JAZBEHYOTPTENJ-RCHUDCCISA-N	No	5.6	302.225	0
5231310	Acridine orange			C17H20N3+	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=[NH+]2)N(C)C	DPKHZNPWBDQZCN-UHFFFAOYSA-O	No	4	266.166	1
5283723	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-MKHSSBMQSA-N	No	6.8	400.334	0
5480431	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-HEWSMUCTSA-N	No	3.1	836.525	0
5282372	Imipenem monohydrate	D00206		C12H19N3O5S	CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.O	GSOSVVULSKVSLQ-JJVRHELESA-N	Yes	NA	317.105	0
5316430	DEHYDROABIETIC ACID		HMDB0061925	C20H28O2	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C	NFWKVWVWBFBAOV-IPNZSQQUSA-N	No	5.6	300.209	0
5281064	Bisoprolol fumarate	D00634		C40H66N2O12	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=CC(=O)O)C(=O)O	VMDFASMUILANOL-WXXKFALUSA-N	Yes	NA	766.462	0
5368686	MLS002703001			C29H37NO5	CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	GBOGMAARMMDZGR-LFKALUBKSA-N	No	3.4	479.267	0
5283718	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-AOSUDXALSA-N	No	6.8	400.334	0
5315257	Mykostin			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-AAGLSAJLSA-N	No	7.4	396.339	0
5460420	2-methylcitrate			C7H7O7-3	CC(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O	YNOXCRMFGMSKIJ-UHFFFAOYSA-K	No	0.5	203.019	-3
5484735	Ceftiofur			C19H17N5O7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O	ZBHXIWJRIFEVQY-HURQQZHVSA-N	No	0.2	523.029	0
5284572	indocyanine green			C43H47N2NaO6S2	CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]	MOFVSTNWEDAEEK-UHFFFAOYSA-M	Yes	NA	774.277	0
5310940	Foloxatine			C8H16N2O4Pt	C1CCC(C(C1)N)N.C(=O)(C(=O)O)O.[Pt]	OGAPHRMCCQCJOE-BNTLRKBRSA-N	Yes	NA	399.076	0
5460305	glycyrrhizin			C42H59O16-3	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)[O-])C)C)C)C	LPLVUJXQOOQHMX-QWBHMCJMSA-K	No	5.7	819.38	-3
5321923	67526-95-8			C34H50O12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-GFKMSORHSA-N	No	3.6	650.33	0
5311083	Esomeprazole magnesium			C34H36MgN6O6S2	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]	KWORUUGOSLYAGD-UHFFFAOYSA-N	Yes	NA	712.199	0
5462638	Sodium cinnamate			C9H7NaO2	C1=CC=C(C=C1)C=CC(=O)[O-].[Na+]	DXIHILNWDOYYCH-UHDJGPCESA-M	Yes	NA	170.034	0
5460541	aspartate			C4H5NO4-2	C(C(C(=O)[O-])N)C(=O)[O-]	CKLJMWTZIZZHCS-REOHCLBHSA-L	No	-2.6	131.022	-2
5458175	AMIKACIN SULFATE			C22H45N5O17S	C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N.OS(=O)(=O)O	HIBICIOPDUTNRR-XTHCGPPUSA-N	Yes	NA	683.253	0
5486172	Puerarin			C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	HKEAFJYKMMKDOR-YWFAZRBLSA-N	No	0	416.111	0
5351343	jasplakinolide			C36H45BrN4O6	CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C	GQWYWHOHRVVHAP-QTBJDIKVSA-N	No	5.6	708.252	0
5284530	cefsulodin			C22H20N4O8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N	SYLKGLMBLAAGSC-IKZMBGHXSA-N	No	0.2	532.072	0
5281056	Timolol maleate	D00603		C17H28N4O7S	CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O.C(=CC(=O)O)C(=O)O	WLRMANUAADYWEA-NWASOUNVSA-N	Yes	NA	432.168	0
5483943	Dextromethorphan hydrochloride			C18H26ClNO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC.Cl	SNDDIRAXSDUVKW-URVXVIKDSA-N	Yes	NA	307.17	0
5458171	novatrone			C22H29ClN4O6	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl	MKCBCZDNNZPMCG-UHFFFAOYSA-N	Yes	NA	480.178	0
5352135	(E)-4-Hydroxytamoxifen			C26H29NO2	CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	TXUZVZSFRXZGTL-OCEACIFDSA-N	No	6.8	387.22	0
5282416	FORMOTEROL FUMARATE	D01373		C42H52N4O12	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O	OBRNDARFFFHCGE-WXXKFALUSA-N	Yes	NA	804.358	0
5462346	Butorphanol tartrate	D00837		C25H35NO8	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O.C(C(C(=O)O)O)(C(=O)O)O	GMTYREVWZXJPLF-BTVKVFNOSA-N	Yes	NA	477.236	0
5312984	12S-hydroxy-5E,8Z,10Z,14Z-eicosatetraenoic acid			C20H32O3	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O	ZNHVWPKMFKADKW-JKNRQTOGSA-N	No	5.2	320.235	0
5458403	Sisomicin sulfate			C19H39N5O11S	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O	JVTNJDPXUPRGIE-UHFFFAOYSA-N	Yes	NA	545.237	0
5283121	leukotriene C4			C30H47N3O9S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	GWNVDXQDILPJIG-SWOVEEFNSA-N	No	0.7	625.303	0
5473552	NSC10716			C26H35NO3	CC12CCC(=CC1=CCC3C2C(=O)CC4(C3CCC4=CC(=O)OC)C)N5CCCC5	WWWFGNPHCWUJER-OBGWFSINSA-N	No	3.9	409.262	0
5353370	ELAIDAMIDE			C18H35NO	CCCCCCCCC=CCCCCCCCC(=O)N	FATBGEAMYMYZAF-MDZDMXLPSA-N	No	6.6	281.272	0
5476753	Acepromazine maleate			C23H26N2O5S	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.C(=CC(=O)O)C(=O)O	FQRHOOHLUYHMGG-WLHGVMLRSA-N	Yes	NA	442.156	0
5280780	calyculin A			C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-QJLNTFFJSA-N	No	1.8	1008.544	0
5312983	12-Hete		HMDB0006111	C20H32O3	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O	ZNHVWPKMFKADKW-FYMOKONMSA-N	No	5.2	320.235	0
5353490	cefepime			C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	HVFLCNVBZFFHBT-FMCGGJTJSA-N	No	-0.1	480.125	0
5351896	3-Hexenedioic acid		HMDB0000393	C6H8O4	C(C=CCC(=O)O)C(=O)O	YHGNXQAFNHCBTK-OWOJBTEDSA-N	No	-0.1	144.042	0
5280435	Phytol	C01389	HMDB0002019	C20H40O	CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C	BOTWFXYSPFMFNR-PYDDKJGSSA-N	No	8.2	296.308	0
5353613	BRN 4811237			C22H34O2	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC	SSQPWTVBQMWLSZ-LRKAYDMASA-N	No	6.3	330.256	0
5353831	Axid			C12H21N5O2S2	CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C	SGXXNSQHWDMGGP-WDZFZDKYSA-N	No	1.6	331.114	0
5313476	Dielaidinoyl lecithin			C44H85NO8P+	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	SNKAWJBJQDLSFF-YEUCEMRASA-O	No	13.8	786.601	1
5360521	methomyl			C5H10N2O2S	CC(=NOC(=O)NC)SC	UHXUZOCRWCRNSJ-DAXSKMNVSA-N	No	0.6	162.046	0
5384136	FLUVOXAMINE MALEATE			C19H25F3N2O6	COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)O)C(=O)O	LFMYNZPAVPMEGP-SHNAKOFWSA-N	Yes	NA	434.166	0
5353552	14930-96-2			C29H37NO5	CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	GBOGMAARMMDZGR-NBOXQWGESA-N	No	3.4	479.267	0
5283209	hepoxilin B3		HMDB0004690	C20H32O4	CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O	DWNBPRRXEVJMPO-YZTVQBIISA-N	No	4.3	336.23	0
5280896	21293-29-8	C06082		C15H20O4	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	JLIDBLDQVAYHNE-YKALOCIXSA-N	No	1.6	264.136	0
5276890	Gallocatechin gallate		HMDB0041598	C22H18O11	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	WMBWREPUVVBILR-GHTZIAJQSA-N	No	1.2	458.085	0
5311169	Icatibant acetate			C61H93N19O15S	CC(=O)O.C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	HKMZRZUEADSZDQ-OZPDGATDSA-N	Yes	NA	1363.682	0
5353429	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-CZKXVHHASA-N	No	6	622.408	0
5460599	Permlastic			S3-2	[S-]S[S-]	KBMBVTRWEAAZEY-UHFFFAOYSA-L	No	1.4	95.916	-2
5320416	cis-parinaric acid			C18H28O2	CCC=CC=CC=CC=CCCCCCCCC(=O)O	IJTNSXPMYKJZPR-DMIMTURISA-N	No	5.9	276.209	0
5478896	1716-06-9			C39H68N7O17P3S	CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	XDUHQPOXLUAVEE-VAWYXSNFSA-N	No	1.8	1031.361	0
5353446	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-MOIRPGTBSA-N	No	2	280.167	0
5460022	UNII-67I334IX2M			C12H22O11	C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O	AYRXSINWFIIFAE-YJOKQAJESA-N	No	-5	342.116	0
5354499	Caryophyllene			C15H24	CC1=CCCC(=C)C2CC(C2CC1)(C)C	NPNUFJAVOOONJE-IZZDOVSWSA-N	No	4.4	204.188	0
5361848	ceftizoxime			C13H13N5O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O	NNULBSISHYWZJU-KPLGQKMUSA-N	No	0	383.036	0
5351141	Quinacrine hydrochloride			C23H31Cl2N3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.Cl	UKZANTJXIMWQCH-UHFFFAOYSA-N	Yes	NA	435.184	0
5353643	gemeprost			C23H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O	KYBOHGVERHWSSV-HBKPYOMSSA-N	No	4.2	394.272	0
5311038	carbenoxolone			C34H50O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	OBZHEBDUNPOCJG-ILYNEHRHSA-N	No	6.4	570.356	0
5351750	NSC36387			C38H44ClN2O6+	C[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC)C.[Cl-]	RQJFMVLTCXOMFD-XCCPJCIBSA-O	Yes	NA	659.289	1
5388957	MLS000863280			C22H28FNaO8P-	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+]	MQRFYYBWKRACSJ-WKSAPEMMSA-L	Yes	NA	493.14	-1
5354457	Monoethyl maleate		HMDB0040207	C6H8O4	CCOC(=O)C=CC(=O)O	XLYMOEINVGRTEX-ARJAWSKDSA-N	No	0.2	144.042	0
5459124	NSC625324			C10H9AgN4O2S	C1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Ag+]	UEJSSZHHYBHCEL-UHFFFAOYSA-N	Yes	NA	355.95	0
5351463	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-NPDMSNFISA-N	No	-0.5	580.179	0
5353634	fumagillin			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-HCNIIHBUSA-N	No	4	458.23	0
5281382	mezerein	C09134		C38H38O10	CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8	DLEDLHFNQDHEOJ-HBJWEEFJSA-N	No	3.8	654.246	0
5284610	plicamycin			C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-GWRQQDNDSA-N	No	0.6	1084.473	0
5464190	cefepime			C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	HVFLCNVBZFFHBT-FKULVZFESA-N	No	-0.1	480.125	0
5468049	3-AP			C7H9N5S	C1=CC(=C(N=C1)C=NNC(=S)N)N	XMYKNCNAZKMVQN-WCIBSUBMSA-N	No	-0.2	195.058	0
5282366	UNII-QWW7V29814	D00082		C8H17N2O7P	CC1=NC=C(C(=C1O)CN)COP(=O)(O)O.O.O	XYFGQXNREWPENX-UHFFFAOYSA-N	Yes	NA	284.077	0
5378015	1,5-Dimethyl-3,3-diphenyl-2-ethylidenepyrrolidine		HMDB0041803	C20H23N	CC=C1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3	AJRJPORIQGYFMT-PVOVUMCXSA-N	No	5.2	277.183	0
5484006	Isoquercitroside			C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)C(CO)O)O)O)O)O	OPJZLUXFQFQYAI-GNPVFZCLSA-N	No	0.4	464.095	0
5316299	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-BJMVGYQFSA-N	No	4	718.153	0
5284619	Spiramycin I			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-BWHGAVFKSA-N	No	2.1	842.514	0
5284478	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-SZRMRBKTSA-N	No	1	915.519	0
5459085	Borrelidin			C28H43NO6	CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C	OJCKRNPLOZHAOU-RSXXJMTFSA-N	No	5.6	489.309	0
5073094	Ceftiofur			C19H17N5O7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O	ZBHXIWJRIFEVQY-UHFFFAOYSA-N	No	0.2	523.029	0
5491577	Cefixime trihydrate	D07640		C16H21N5O10S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O.O.O.O	IPYWNMVPZOAFOQ-NABDTECSSA-N	Yes	NA	507.073	0
5497173	634911-81-2			C22H30FN3O7	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1	MIFGOLAMNLSLGH-SXUUOERCSA-N	No	1.9	467.207	0
5458938	Cocculin			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-RYVYVXLVSA-N	Yes	NA	602.2	0
5353992	thapsigargicin			C32H46O12	CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	LXWLOFYIORKNSA-GZTJUZNOSA-N	No	2.5	622.299	0
5459211	aztreonam			C13H17N5O8S2	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N	WZPBZJONDBGPKJ-IYZXUIDESA-N	No	0.3	435.052	0
5284408	Leupeptin	C01591		C20H38N6O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C	GDBQQVLCIARPGH-BSOSBYQFSA-N	No	0.4	426.295	0
5458769	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-VUHCRTQMSA-N	No	4	904.446	0
5351525	Asiaticoside			C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-NNUNPJGWSA-N	No	0.1	958.514	0
5287931	Chymostatin			C31H41N7O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O	MRXDGVXSWIXTQL-LROMGURASA-N	No	1.8	607.312	0
5284579	josamycin			C42H69NO15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	XJSFLOJWULLJQS-HTYUZQQASA-N	No	2.9	827.467	0
5289436	TROLEANDOMYCIN			C41H67NO15	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	LQCLVBQBTUVCEQ-CLPGKMRCSA-N	No	4.3	813.451	0
5353959	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-GRWVDKKHSA-N	No	2.1	842.514	0
5311341	93839-89-5			C10H12Li4N5O12P3S	[Li+].[Li+].[Li+].[Li+].C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])O)O	DWQFDOIBOYDYKH-KWIZKVQNSA-J	Yes	NA	547.006	0
5460701	Methylarsonate			CH4AsO3-	C[As](=O)(O)[O-]	QYPPRTNMGCREIM-UHFFFAOYSA-M	No	NA	138.938	-1
5496803	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-MMEUOAQYSA-N	No	4.2	811.473	0
5458876	artemisinin			C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-GEURJLFFSA-N	No	2.8	282.147	0
5458579	PHYSALIN D			C28H32O11	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C	DUGJJSWZRHBJJK-GWNGPYJKSA-N	No	-0.8	544.194	0
5381092	NITROMIFENE CITRATE			C33H36N2O11	COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	LHAPNDAERSFWSC-JTHROIFXSA-N	Yes	NA	636.232	0
5459111	staurosporine			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-HOWPHSCPSA-N	No	3.2	466.2	0
5280518	cis,cis-Muconic acid	C02480	"HMDB0002349;HMDB0006331"	C6H6O4	C(=CC(=O)O)C=CC(=O)O	TXXHDPDFNKHHGW-CCAGOZQPSA-N	No	0.2	142.027	0
5320146	2,3,23-Trihydroxyolean-12-en-28-oic acid		HMDB0034502	C30H48O5	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C	RWNHLTKFBKYDOJ-UHFFFAOYSA-N	No	5.8	488.35	0
5351498	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-WZERKDKXSA-N	No	-3.9	1228.572	0
5489012	OXYFEDRINE HYDROCHLORIDE	D01233		C19H24ClNO3	CC(C(C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC.Cl	JMUPNNYLJGSMPK-JPJJPTBZSA-N	Yes	NA	349.144	0
5324288	Isocodeine			C18H21NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O	OROGSEYTTFOCAN-KEMUOJQUSA-N	No	1.1	299.152	0
5311047	cisapride			C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	DCSUBABJRXZOMT-RBBKRZOGSA-N	No	3.4	465.183	0
5281032	Prochlorperazine dimaleate	D00479		C28H32ClN3O8S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	DSKIOWHQLUWFLG-SPIKMXEPSA-N	Yes	NA	605.16	0
5466794	Flavopiridol			C21H20ClNO5	CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O	BIIVYFLTOXDAOV-UHFFFAOYSA-N	No	3.3	401.103	0
5458297	homoharringtonine			C29H39NO9	CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O	HYFHYPWGAURHIV-BRXDYEKISA-N	No	0.8	545.262	0
5487537	RB-105			C14H19NO3S	CC(C1=CC=CC=C1)C(CS)C(=O)NC(C)C(=O)O	ABBSOQIXYPZCKO-NHCYSSNCSA-N	No	2.1	281.109	0
5458294	Anguidine			C19H26O7	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	AUGQEEXBDZWUJY-WGTJCWDGSA-N	No	0.2	366.168	0
5353918	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-JVLMNHKTSA-N	No	3.4	364.071	0
5477635	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-KOWVOJLTSA-N	No	4	904.446	0
5353864	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-UITAMQMPSA-N	No	2.3	248.141	0
5353622	famotidine			C8H15N7O2S3	C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N	XUFQPHANEAPEMJ-UHFFFAOYSA-N	No	-0.6	337.045	0
5466987	aztreonam			C13H17N5O8S2	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N	WZPBZJONDBGPKJ-CAOOACKPSA-N	No	0.3	435.052	0
5284651	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-CSIAVLANSA-N	No	-0.5	580.179	0
5375200	ABSCISIC ACID		HMDB0036093	C15H20O4	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	JLIDBLDQVAYHNE-WEYXYWBQSA-N	No	1.6	264.136	0
5089683	Corilagin			C27H22O18	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O	TUSDEZXZIZRFGC-UHFFFAOYSA-N	No	0.1	634.081	0
5281632	gambogic acid	C10062		C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-PLUQQRNKSA-N	No	7.3	628.304	0
5284357	Cadmium diethyldithiocarbamate			C10H20CdN2S4	CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2]	QQOALHQRKUYNIC-UHFFFAOYSA-L	Yes	NA	409.954	0
5288227	maleate			C4H2O4-2	C(=CC(=O)[O-])C(=O)[O-]	VZCYOOQTPOCHFL-UPHRSURJSA-L	No	1	113.995	-2
5351533	veratrine			C32H49NO9	CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C	DBUCFOVFALNEOO-NGYBGAFCSA-N	No	0.6	591.341	0
5351594	Toddaline hydroxide			C21H19NO5	C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5.[OH-]	YZYNINHQZLUUAW-UHFFFAOYSA-M	Yes	NA	365.126	0
5311331	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-WRDWGCENSA-N	No	-0.2	925.503	0
5353273	12-Hpete			C20H32O4	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO	ZIOZYRSDNLNNNJ-GIZKKEBHSA-N	No	5.2	336.23	0
5496904	Quinupristin			C53H67N9O10S	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	WTHRRGMBUAHGNI-WIJQRAIISA-N	No	4.2	1021.473	0
5353607	enprostil			C23H28O6	COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O	PTOJVMZPWPAXER-BUHFOSPRSA-N	No	1.3	400.189	0
5362868	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-GFGVWQOPSA-N	No	2	280.167	0
5284623	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-NFIYYIGVSA-N	No	1.2	656.156	0
5486183	Methylnaloxonium			C20H24NO4+	C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC=C	PCSQOABIHJXZMR-MGQKVWQSSA-O	No	1.5	342.171	1
5312986	15-hydroxy-5E,8Z,11Z,13Z-eicosatetraenoic acid			C20H32O3	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O	JSFATNQSLKRBCI-CHCUHQEOSA-N	No	5.1	320.235	0
5492624	UNII-8LXS95BSA9	D03825		C22H29NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O.C(C(C(=O)O)O)(C(=O)O)O	ZGSZBVAEVPSPFM-HYTSPMEMSA-N	Yes	NA	451.184	0
5311261	LY 367385			C10H11NO4	CC1=C(C=CC(=C1)C(=O)O)C(C(=O)O)N	SGIKDIUCJAUSRD-QMMMGPOBSA-N	No	-1.8	209.069	0
5420805	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-QLIGOWBFSA-N	No	2.3	248.141	0
5458190	Catharanthine			C21H24N2O2	CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	CMKFQVZJOWHHDV-NQZBTDCJSA-N	No	2.8	336.184	0
5319693	Methyl jasmonate			C13H20O3	CCC=CCC1C(CCC1=O)CC(=O)OC	GEWDNTWNSAZUDX-PLNGDYQASA-N	No	1.9	224.141	0
5468826	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-IHRYTRHCSA-N	No	3.4	804.466	0
5310969	A-85380			C9H12N2O	C1CNC1COC2=CN=CC=C2	XKFMBGWHHBCWCD-QMMMGPOBSA-N	No	0.6	164.095	0
5281560	Garcinol	C09929		C38H50O6	CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C	DTTONLKLWRTCAB-BZSUNBQASA-N	No	10.3	602.361	0
5464497	mastoparan			C70H131N19O15	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)N)N	MASXKPLGZRMBJF-HDSAQESISA-N	No	1	1478.007	0
5353504	cefpodoxime proxetil			C21H27N5O9S2	CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC	LTINZAODLRIQIX-MXAYSNPKSA-N	No	0.6	557.125	0
5460446	3-Hydroxy-3-methylglutaryl-CoA			C27H44N7O20P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O	CABVTRNMFUVUDM-BCWMGKIOSA-N	No	-6.6	911.157	0
5281281	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-IKISZBMMSA-N	No	-0.1	631.299	0
5311058	CTOP			C50H67N11O11S2	CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O	PZWWYAHWHHNCHO-FGHAYEPSSA-N	No	0.5	1061.446	0
5079497	106128-89-6			C40H55N7O11S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O	HMHYXLVEFVGOPM-UHFFFAOYSA-N	No	1.1	841.368	0
5459084	calyculin A			C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-OHSMJMBWSA-N	No	1.8	1008.544	0
5362415	Cefoselis sulfate			C19H24N8O10S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)O.OS(=O)(=O)O	LZOLCSVRFKCSEM-NCTRHAQPSA-N	Yes	NA	620.078	0
5462570	Maleic acid, potassium salt			C4H2K2O4	C(=CC(=O)[O-])C(=O)[O-].[K+].[K+]	SHPKCSFVQGSAJU-UAIGNFCESA-L	Yes	NA	191.923	0
5352130	Thiomalate			C4H4O4S-2	C(C(C(=O)[O-])S)C(=O)[O-]	NJRXVEJTAYWCQJ-UHFFFAOYSA-L	No	0.9	147.983	-2
5313188	PLPC			C42H81NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	JLPULHDHAOZNQI-JLOPVYAASA-O	No	13	758.57	1
5282772	Brassidic acid			C22H42O2	CCCCCCCCC=CCCCCCCCCCCCC(=O)O	DPUOLQHDNGRHBS-MDZDMXLPSA-N	No	8.7	338.318	0
5468688	concanamycin a			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-WKSOANRISA-N	No	6	865.519	0
5284528	UNII-W5T767OA4G			C18H19N3O5S	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	WDLWHQDACQUCJR-AGGBKSKLSA-N	No	-1.4	389.105	0
5458921	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-AWTFLTMUSA-N	No	6	622.408	0
5486777	Manganese diacetoacetate			C10H14MnO4	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Mn+2]	ZQZQURFYFJBOCE-FDGPNNRMSA-L	Yes	NA	253.027	0
5281088	Cidoxepin hydrochloride	D03491		C19H22ClNO	CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl	MHNSPTUQQIYJOT-CULRIWENSA-N	Yes	NA	315.139	0
5310999	AH23848			C29H35NO5	C1COCCN1C2C(C(CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CCC=CCCC(=O)O	IOFUFYLETVNNRF-OSAZKUMMSA-N	No	1.6	477.252	0
5492898	Dihydroisocodeine			C18H23NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O	RBOXVHNMENFORY-KEMUOJQUSA-N	No	2.2	301.168	0
5356392	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-OBURPCBNSA-N	No	2.1	842.514	0
5356544	d-Nerolidol		HMDB0035663	C15H26O	CC(=CCCC(=CCCC(C)(C=C)O)C)C	FQTLCLSUCSAZDY-QKXCFHHRSA-N	No	4.6	222.198	0
5473758	DITHIAZANINE			C23H23N2S2+	CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC	FYXWDSGGZAMYFZ-UHFFFAOYSA-N	No	7	391.13	1
5351212	Isotetrandrine			C38H42N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	WVTKBKWTSCPRNU-IHLOFXLRSA-N	No	6.4	622.304	0
5486546	UNII-52H8DB0TKX			C20H20ClNO7	CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)O)C(=O)O)NCC(C3=CC(=CC=C3)Cl)O	JEDJMKTVUPSHFW-ABAIWWIYSA-N	No	0.4	421.093	0
5370239	BRUCEANTIN			C28H36O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O	IRQXZTBHNKVIRL-KPKJPENVSA-N	No	1.7	548.226	0
5284554	Erythromycin acistrate	D02523		C57H105NO16	CCCCCCCCCCCCCCCCCC(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)C)(C)O)C)C)O)(C)O	FPEVNWDVXZGKCD-SAVXWCSHSA-N	Yes	NA	1059.743	0
5361467	cefuroxime axetil			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-DJMWJSSGSA-N	No	0.9	510.106	0
126179	Kallikrein Inhibitor			C35H55N11O9	CC(C)C(C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C	OOZYLOMMGMLDHT-BIVGDOEESA-N	No	-2.9	773.418	0
54676038	dicumarol	"C00796;D03798"	HMDB0014411	C19H12O6	C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O	DOBMPNYZJYQDGZ-UHFFFAOYSA-N	No	2.6	336.063	0
6114	Methacholine chloride	D04970		C8H18ClNO2	CC(C[N+](C)(C)C)OC(=O)C.[Cl-]	JHPHVAVFUYTVCL-UHFFFAOYSA-M	Yes	NA	195.103	0
3085416	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-VRFQAOMKSA-N	No	4.1	874.508	0
3955	loperamide	"C07080;D08144"	HMDB0004999	C29H33ClN2O2	CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4	RDOIQAHITMMDAJ-UHFFFAOYSA-N	No	5	476.223	0
135398737	clozapine	"C06924;D00283"	HMDB0014507	C18H19ClN4	CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42	QZUDBNBUXVUHMW-UHFFFAOYSA-N	No	3.1	326.13	0
3380	flunitrazepam	D01230	HMDB0015510	C16H12FN3O3	CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F	PPTYJKAXVCCBDU-UHFFFAOYSA-N	No	2.1	313.086	0
10958	ISOBUTYL NITRITE			C4H9NO2	CC(C)CON=O	APNSGVMLAYLYCT-UHFFFAOYSA-N	No	1.4	103.063	0
41428	TRICLOPYR	C11032		C7H4Cl3NO3	C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl	REEQLXCGVXDJSQ-UHFFFAOYSA-N	No	3	254.926	0
65889	Apafant	D01652		C22H22ClN5O2S	CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl	JGPJQFOROWSRRS-UHFFFAOYSA-N	No	1.1	455.118	0
441248	T Antigen	C07278		C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O	HMQPEDMEOBLSQB-UITYFYQISA-N	No	-4.2	383.143	0
21150757	Iodocholesterol			C27H45IO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)CI)C	FIOAEFCJGZJUPW-FTLVODPJSA-N	No	9.3	512.252	0
71391	Vicryl	"D05556;D06487"		C10H12O8	CC1C(=O)OC(C(=O)O1)C.C1C(=O)OCC(=O)O1	LCSKNASZPVZHEG-UHFFFAOYSA-N	Yes	NA	260.053	0
6537497	Chlorowax 40			C24H44Cl6	CCCC(CCCC(CCC(CCC(CCC(CCCC(CCC)Cl)Cl)Cl)Cl)Cl)Cl	QKUNKVYPGIOQNP-UHFFFAOYSA-N	No	11	544.154	0
151932	Chromium picolinate			C18H12CrN3O6	C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].[Cr+3]	CBDQOLKNTOMMTL-UHFFFAOYSA-K	Yes	NA	418.013	0
171393	Levorenone			C23H35N3O4	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.CNCC(C1=CC(=C(C=C1)O)O)O	HYKGUEIYMKVUSR-NPULLEENSA-N	Yes	NA	417.263	0
31268	PYRROLIDINE		HMDB0031641	C4H9N	C1CCNC1	RWRDLPDLKQPQOW-UHFFFAOYSA-N	No	0.5	71.073	0
5284587	meprednisone	D06673		C22H28O5	CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2(C1(C(=O)CO)O)C)C	PIDANAQULIKBQS-RNUIGHNZSA-N	No	1.9	372.194	0
13735	AZURE A			C14H14ClN3S	C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1)C.[Cl-]	NALREUIWICQLPS-UHFFFAOYSA-N	Yes	NA	291.06	0
10169886	A 779			C39H60N12O11	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(C)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	GZSZZUXDAPDPOR-NGIFJXEWSA-N	No	-3.3	872.45	0
123742	SQ 28603			C13H17NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCCC(=O)O	ZCTDTVUDURCGFX-UHFFFAOYSA-N	No	1.3	267.093	0
93504	Levcromakalim	"C11697;D02385"		C16H18N2O3	CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C	TVZCRIROJQEVOT-CABCVRRESA-N	No	0.8	286.132	0
5311128	goserelin	D04405	HMDB0014259	C59H84N18O14	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	BLCLNMBMMGCOAS-URPVMXJPSA-N	No	-1.5	1268.641	0
71307499	Elcatonin acetate			C146H241N43O47S2	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CO)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CNC=N2)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)N)C(C)O)CO	JDJALSWDQPEHEJ-LMVCGNDWSA-N	No	-15.6	3413.726	0
499953	13-Acetylphorbol			C22H30O7	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)O	SDSVJYOOAPRSDA-RPCQODIISA-N	No	-0.3	406.199	0
5781	Alloxan		HMDB0002818	C4H2N2O4	C1(=O)C(=O)NC(=O)NC1=O	HIMXGTXNXJYFGB-UHFFFAOYSA-N	No	-1	142.001	0
53477707	chondroitin		HMDB0000629	C14H21NO11	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C=C(O2)C(=O)O)O)O	DLGJWSVWTWEWBJ-HGGSSLSASA-N	No	-3.3	379.111	0
3194	ebselen			C13H9NOSe	C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2	DYEFUKCXAQOFHX-UHFFFAOYSA-N	No	NA	274.985	0
24766	Chondroitin sulfate		HMDB0000580	C13H21NO15S	CC(=O)NC1C(C(C(OC1O)OS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	KXKPYJOVDUMHGS-OSRGNVMNSA-N	No	-4.8	463.063	0
11377634	IRON SACCHARATE			C18H24Fe2O24	C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.[Fe+3].[Fe+3]	ADQSUDSYBZBMFT-GFPJEPEZSA-H	Yes	NA	735.936	0
28179	fluoride	C00742	HMDB0000662	F-	[F-]	KRHYYFGTRYWZRS-UHFFFAOYSA-M	No	0.6	18.998	-1
54778	Clomazone	C11095		C12H14ClNO2	CC1(CON(C1=O)CC2=CC=CC=C2Cl)C	KIEDNEWSYUYDSN-UHFFFAOYSA-N	No	2.5	239.071	0
5281042	Mivacurium	C07550	HMDB0015357	C58H80N2O14+2	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C	ILVYCEVXHALBSC-OTBYEXOQSA-N	No	8.7	1028.561	2
5281080	MIVACURIUM CHLORIDE	D00763		C58H80Cl2N2O14	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]	WMSYWJSZGVOIJW-ONUALHDOSA-L	Yes	NA	1098.499	0
24261	Silica	"D05839;D06521;D06522"	HMDB0035659	O2Si	O=[Si]=O	VYPSYNLAJGMNEJ-UHFFFAOYSA-N	No	NA	59.967	0
8793	N,N'-Dibenzylethylenediamine			C16H20N2	C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2	JUHORIMYRDESRB-UHFFFAOYSA-N	No	2.4	240.163	0
15232	1538-09-6			C48H56N6O8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2	BVGLIYRKPOITBQ-ANPZCEIESA-N	Yes	NA	908.36	0
444020	voglibose	D01665	HMDB0015598	C10H21NO7	C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO	FZNCGRZWXLXZSZ-CIQUZCHMSA-N	No	-4.1	267.132	0
39859	Salbutamol sulfate	D00683		C26H44N2O10S	CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.OS(=O)(=O)O	BNPSSFBOAGDEEL-UHFFFAOYSA-N	Yes	NA	576.272	0
4829	Pioglitazone	"C07675;D08378"	HMDB0015264	C19H20N2O3S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	HYAFETHFCAUJAY-UHFFFAOYSA-N	No	3.8	356.119	0
24014	Copper chloride			Cl2Cu	Cl[Cu]Cl	ORTQZVOHEJQUHG-UHFFFAOYSA-L	No	NA	132.867	0
643606	Rauwolscine			C21H26N2O3	COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O	BLGXFZZNTVWLAY-DIRVCLHFSA-N	No	2.9	354.194	0
2435	brimonidine	"C07886;D07540"	HMDB0014627	C11H10BrN5	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br	XYLJNLCSTIOKRM-UHFFFAOYSA-N	No	0.6	291.012	0
135409468	N-Desmethylclozapine		HMDB0060536	C17H17ClN4	C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42	JNNOSTQEZICQQP-UHFFFAOYSA-N	No	2.6	312.114	0
43815	paroxetine	"C07415;D02362"	HMDB0014853	C19H20FNO3	C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	AHOUBRCZNHFOSL-YOEHRIQHSA-N	No	3.5	329.143	0
68617	sertraline	"C07246;D02360"	HMDB0005010	C17H17Cl2N	CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	VGKDLMBJGBXTGI-SJCJKPOMSA-N	No	4.8	305.074	0
40247	cefsulodin			C22H21N4O8S2+	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N	SYLKGLMBLAAGSC-IKZMBGHXSA-O	No	-0.5	533.08	1
6101	4-Methylbenzenesulfonic acid	C06677		C7H8O3S	CC1=CC=C(C=C1)S(=O)(=O)O	JOXIMZWYDAKGHI-UHFFFAOYSA-N	No	1.7	172.019	0
25774	Ara-CTP			C9H16N3O14P3	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	PCDQPRRSZKQHHS-CCXZUQQUSA-N	No	-5.6	482.985	0
6005	apomorphine	D07460	HMDB0014852	C17H17NO2	CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O	VMWNQDUVQKEIOC-CYBMUJFWSA-N	No	2.3	267.126	0
10154	Boldine	C09365		C19H21NO4	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O	LZJRNLRASBVRRX-ZDUSSCGKSA-N	No	2.7	327.147	0
86590530	Hydridesodium			H2Na	[HH].[Na]	XONPDZSGENTBNJ-UHFFFAOYSA-N	Yes	NA	25.005	0
1003	DIHYDROGEN PHOSPHATE			H2O4P-	OP(=O)(O)[O-]	NBIIXXVUZAFLBC-UHFFFAOYSA-M	No	-2.2	96.969	-1
8900	HEPTANE		HMDB0031447	C7H16	CCCCCCC	IMNFDUFMRHMDMM-UHFFFAOYSA-N	No	4.4	100.125	0
517165	AMMONIUM ACETATE			C2H7NO2	CC(=O)[O-].[NH4+]	USFZMSVCRYTOJT-UHFFFAOYSA-N	Yes	NA	77.048	0
162812	57193-14-3			C15H25NO3	CC1=CC(=C(C(=C1O)C)C)OCC(CNC(C)C)O	HHMMIZFWFLNZEU-UHFFFAOYSA-N	No	2.6	267.183	0
66091	L-Histidine hydrochloride			C6H10ClN3O2	C1=C(NC=N1)CC(C(=O)O)N.Cl	QZNNVYOVQUKYSC-JEDNCBNOSA-N	Yes	NA	191.046	0
5649	valinomycin			C54H90N6O18	CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C	FCFNRCROJUBPLU-UHFFFAOYSA-N	No	9.1	1110.631	0
65121	Thomsen-friedenreich antigen			C14H25NO11	CC(=O)NC(C=O)C(C(C(CO)O)O)OC1C(C(C(C(O1)CO)O)O)O	QCQYVCMYGCHVMR-AAZUGDAUSA-N	No	-5	383.143	0
56928060	GLYCOPEPTIDE	C00528		C36H64N8O17	CCNC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(=O)N	DQJCDTNMLBYVAY-ZXXIYAEKSA-N	No	-8.3	880.439	0
643990	Sialyl-Lewis X		HMDB0006565	C31H52N2O23	CC1C(C(C(C(O1)OC(C(C=O)NC(=O)C)C(C(CO)O)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O	LAQPKDLYOBZWBT-NYLDSJSYSA-N	No	-8.6	820.296	0
71773159	Pseudosubstrate			C67H118N26O16	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)N	OLYXRRDLXDCSNP-XYICCSMHSA-N	No	-9.3	1542.922	0
68553	Miconazole nitrate	"C08070;D00882"		C18H15Cl4N3O4	C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]	MCCACAIVAXEFAL-UHFFFAOYSA-N	Yes	NA	478.979	0
441207	digitoxin	"C06955;D00297"	HMDB0015468	C41H64O13	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O	WDJUZGPOPHTGOT-XUDUSOBPSA-N	No	2.3	764.435	0
5282439	Ozagrel hydrochloride hydrate	D01683		C13H15ClN2O3	C1=CC(=CC=C1CN2C=CN=C2)C=CC(=O)O.O.Cl	OWIZTYOMGVTSDP-TXOOBNKBSA-N	Yes	NA	282.077	0
4174	metyrapone	"C07205;D00410"	HMDB0015146	C14H14N2O	CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2	FJLBFSROUSIWMA-UHFFFAOYSA-N	No	2	226.111	0
35703	7-ETHOXYCOUMARIN	C11052		C11H10O3	CCOC1=CC2=C(C=C1)C=CC(=O)O2	LIFAQMGORKPVDH-UHFFFAOYSA-N	No	2.3	190.063	0
6547	78-67-1			C8H12N4	CC(C)(C#N)N=NC(C)(C)C#N	OZAIFHULBGXAKX-UHFFFAOYSA-N	No	1.3	164.106	0
56842238	Essential amino acids			C52H94N10O17S	CCC(C)C(C(=O)O)N.CC(C)CC(C(=O)O)N.CC(C)C(C(=O)O)N.CC(C(C(=O)O)N)O.CSCCC(C(=O)O)N.C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C(CCN)CC(C(=O)O)N	CSARAUHTYFKILW-HGFMUWJKSA-N	Yes	NA	1162.652	0
108161	Iododoxorubicin			C27H28INO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)I	PDQGEKGUTOTUNV-TZSSRYMLSA-N	No	2.9	653.076	0
667490	6-Mercaptopurine	"C01756;C02380;D04931"	HMDB0015167	C5H4N4S	C1=NC2=C(N1)C(=S)N=CN2	GLVAUDGFNGKCSF-UHFFFAOYSA-N	No	0	152.016	0
135645806	1H-pyrrolo[2,3-f]quinoline			C11H8N2	C1=CNC2=CC=C3C=CN=C3C2=C1	NJBMMMJOXRZENQ-UHFFFAOYSA-N	No	1.7	168.069	0
108089	Stobadine			C13H18N2	CC1=CC2=C(C=C1)NC3C2CN(CC3)C	CYJQCYXRNNCURD-DGCLKSJQSA-N	No	2.3	202.147	0
1502063	4-Imidazolidinone			C3H6N2O	C1C(=O)NCN1	GVONPBONFIJAHJ-UHFFFAOYSA-N	No	-1	86.048	0
295552	N-(N-DL-Valylglycyl)glycine			C9H17N3O4	CC(C)C(C(=O)NCC(=O)NCC(=O)O)N	PIFJAFRUVWZRKR-UHFFFAOYSA-N	No	-3.3	231.122	0
8453	2-Imidazolidone			C3H6N2O	C1CNC(=O)N1	YAMHXTCMCPHKLN-UHFFFAOYSA-N	No	-1.3	86.048	0
101930054	BZA-5B			C27H33N5O5S2	CN(C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)CC(=O)NC(CCSC)C(=O)OC)C(=O)C(CS)N	BDQLPNZCSIIZHQ-VIHQBZHPSA-N	No	1.9	571.192	0
9904965	Ro-31-9790			C15H29N3O4	CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC)C(C)(C)C	QRXOZHSEEGNRFC-ZYHUDNBSSA-N	No	1.1	315.216	0
5281616	Galangin	C10044	HMDB0029521	C15H10O5	C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O	VCCRNZQBSJXYJD-UHFFFAOYSA-N	No	2.3	270.053	0
5558	Bromoform	C14707	HMDB0062089	CHBr3	C(Br)(Br)Br	DIKBFYAXUHHXCS-UHFFFAOYSA-N	No	2.8	251.761	0
54744	Imazamethabenz-methyl	C11494	HMDB0034913	C16H20N2O3	CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C	FFCCBBNQPIMUJI-UHFFFAOYSA-N	No	2.6	288.147	0
3035562	PKSI-527			C25H32ClN3O4	C1CC(CCC1CN)C(=O)NC(CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)CC(=O)O.Cl	NAXNMKUKSBHHMP-QCXPCDNBSA-N	Yes	NA	473.208	0
11979743	benzoyl-Ile-Glu-Gly-Arg-p-nitroanilide			C32H44ClN9O9	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2.Cl	KQJTXYQXRHCWKW-PJSBSAQXSA-N	Yes	NA	733.295	0
9815560	Streptokinase			C11H19NO2	C1CCC(CC1)C2CC(NC2)C(=O)O	XRZWVSXEDRYQGC-UHFFFAOYSA-N	No	0.3	197.142	0
105034	cyanate			CNO-	C(=[N-])=O	IQPQWNKOIGAROB-UHFFFAOYSA-N	No	1	41.998	-1
5936	Isoflurophate	"C00202;D00043"	HMDB0014815	C6H14FO3P	CC(C)OP(=O)(OC(C)C)F	MUCZHBLJLSDCSD-UHFFFAOYSA-N	No	1.2	184.066	0
3359494	Nitrosocysteine			C3H6N2O3S	C(C(C(=O)O)N)SN=O	XOWVFANEOZMPKG-UHFFFAOYSA-N	No	-3.4	150.01	0
6254	69-78-3			C14H8N2O8S2	C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]	KIUMMUBSPKGMOY-UHFFFAOYSA-N	No	2.7	395.972	0
5159892	2-Nitrobenzoate			C7H4NO4-	C1=CC=C(C(=C1)C(=O)[O-])[N+](=O)[O-]	SLAMLWHELXOEJZ-UHFFFAOYSA-M	No	2.1	166.014	-1
104858	S-nitrosoglutathione		HMDB0004645	C10H16N4O7S	C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(C(=O)O)N	HYHSBSXUHZOYLX-WDSKDSINSA-N	No	-4.8	336.074	0
57501312	cysteinyl			C3H6NOS	C(C([C]=O)N)S	ZUQNNOSSPNZNBT-GSVOUGTGSA-N	No	-0.9	104.017	0
104944	Benzene oxide	C01782		C6H6O	C1=CC2C(O2)C=C1	WDFZWSZNOFELJY-UHFFFAOYSA-N	No	0.9	94.042	0
9845	TRIFLUOROACETIC ANHYDRIDE			C4F6O3	C(=O)(C(F)(F)F)OC(=O)C(F)(F)F	QAEDZJGFFMLHHQ-UHFFFAOYSA-N	No	2.1	209.975	0
6395	METHANESULFONIC ACID	C11145	HMDB0240280	CH4O3S	CS(=O)(=O)O	AFVFQIVMOAPDHO-UHFFFAOYSA-N	No	-0.9	95.988	0
5114	ryanodine			C25H35NO9	CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	JJSYXNQGLHBRRK-UHFFFAOYSA-N	No	-0.5	493.231	0
16490	flumethasone	"C14479;D04208"		C22H28F2O5	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F	WXURHACBFYSXBI-GQKYHHCASA-N	No	1.9	410.19	0
5282750	2-Octadecenoic acid			C18H34O2	CCCCCCCCCCCCCCCC=CC(=O)O	LKOVPWSSZFDYPG-WUKNDPDISA-N	No	8.1	282.256	0
5353351	5(6)Epoxyeicosatrienoic acid			C20H32O3	CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)O	VBQNSZQZRAGRIX-YHTMAJSVSA-N	No	5.5	320.235	0
5420804	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-ZRPLFPEYSA-N	No	2.3	248.141	0
5282494	HYDROCORTISONE VALERATE	D02288		C26H38O6	CCCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	FZCHYNWYXKICIO-FZNHGJLXSA-N	No	3.8	446.267	0
5312116	E-4031			C21H33Cl2N3O5S	CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C.O.O.Cl.Cl	AJNFQUKPBCGJKX-UHFFFAOYSA-N	Yes	NA	509.152	0
5311403	Reboxetine			C19H23NO3	CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3	CBQGYUDMJHNJBX-MOPGFXCFSA-N	No	3	313.168	0
5493446	Ceftizoxime alapivoxil			C22H28N6O8S2	CC(C(=O)NC1=NC(=CS1)C(=NOC)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)OCOC(=O)C(C)(C)C)N	VOPANQNVVCPHQR-INVOUVLYSA-N	No	1.1	568.141	0
5311225	enprostil	D01891		C23H28O6	COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O	PTOJVMZPWPAXER-VFJVYMGBSA-N	No	1.3	400.189	0
5322111	Caryophyllene			C15H24	CC1=CCCC(=C)C2CC(C2CC1)(C)C	NPNUFJAVOOONJE-WDZFZDKYSA-N	No	4.4	204.188	0
5362068	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-CCQYYCFZSA-N	No	3.1	836.525	0
5464355	Cefquinome	D07652		C23H24N6O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-]	YWKJNRNSJKEFMK-PQFQYKRASA-N	No	1.5	528.125	0
5367776	Schisantherin B			C28H34O9	CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC	BKGUPIVDQHHVMV-ZROIWOOFSA-N	No	4.6	514.22	0
5282392	Calcium citrate tetrahydrate	D00933		C12H18Ca3O18	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Ca+2].[Ca+2].[Ca+2]	LNIZKKFWMDARJV-UHFFFAOYSA-H	Yes	NA	569.937	0
5311394	SQ-30741			C23H38N2O5	CCCCCCC(=O)NCC(=O)NCC1C2CCC(C1CC=CCCCC(=O)O)O2	OPZODFCEYJMBAM-OXVBEWKXSA-N	No	3.2	422.278	0
5458165	cefsulodin sodium			C22H19N4NaO8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]	REACMANCWHKJSM-WXNNVNCASA-M	Yes	NA	554.054	0
5458573	Physalin B			C28H30O9	CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	HVTFEHJSUSPQBK-CUWFRZQNSA-N	No	0.8	510.189	0
5353668	herbimycin a			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-OIQUZBPLSA-N	No	1.8	574.289	0
5484462	Pseudoisocyanine iodide			C23H23IN2	CCN1C(=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[I-]	GMYRVMSXMHEDTL-UHFFFAOYSA-M	Yes	NA	454.091	0
5471033	NSC707545			C32H49ClN4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC.Cl	DFSYBWLNYPEFJK-QBJGDBLXSA-N	Yes	NA	652.324	0
5368831	2,4,6-Octatrienoic acid			C8H10O2	CC=CC=CC=CC(=O)O	IAAPVNQZSBLWKH-ICDJNDDTSA-N	No	2	138.068	0
5459215	Michellamine A			C46H48N2O8	CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC(=C(C4=C(C=C(C=C34)C)OC)O)C5=C(C6=C(C=C(C=C6C(=C5)C7=C8CC(NC(C8=C(C=C7O)O)C)C)C)OC)O	GMLBVLXDRNJFGR-MXXWWZHRSA-N	No	8.3	756.341	0
5358891	Ascochlorin			C23H29ClO4	CC1CCC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)C	SETVRSKZJJWOPA-OGCXVWDESA-N	No	6.2	404.175	0
5461012	palmitoleate			C16H29O2-	CCCCCCC=CCCCCCCCC(=O)[O-]	SECPZKHBENQXJG-FPLPWBNLSA-M	No	6.8	253.217	-1
5311374	L-803,087			C25H29F2N5O3	COC(=O)C(CCCN=C(N)N)NC(=O)CCCC1=C(NC2=C(C=C(C=C12)F)F)C3=CC=CC=C3	OPNMQSFIGUSHDH-FQEVSTJZSA-N	No	2.9	485.224	0
5284394	Wyamycin S			C55H103NO15	CCCCCCCCCCCCCCCCCC(=O)[O-].CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O	YAVZHCFFUATPRK-YZPBMOCRSA-N	Yes	NA	1017.733	0
5351153	NSC32946			C5H12ClN8-	CC(=NN=C(N)N)C=NN=C(N)N.[Cl-]	RRECQJYPJNWFNK-BCKSSGNJSA-M	Yes	NA	219.087	-1
5406157	22329-38-0			C13H10N2O2	CC1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2	MFEZJNMQTQMDRQ-UHFFFAOYSA-N	No	2.6	226.074	0
5486715	Sch-32615			C21H24N2O5	C1=CC=C(C=C1)CC(C(=O)NCCC(=O)O)NC(CC2=CC=CC=C2)C(=O)O	WOVRTBFSWOVRST-ROUUACIJSA-N	No	-0.1	384.169	0
5311071	dihydrotachysterol	D00299	HMDB0015203	C28H46O	CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O	ILYCWAKSDCYMBB-OPCMSESCSA-N	No	7.7	398.355	0
5044226	15220-11-8			C10H7KO6S	CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)[O-].[K+]	CSOCSPXOODWGLJ-UHFFFAOYSA-M	Yes	NA	293.96	0
5284598	oleandomycin			C35H61NO12	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	RZPAKFUAFGMUPI-KGIGTXTPSA-N	No	2.6	687.419	0
5360664	(Z)-N'-hydroxyacetimidamide			C2H6N2O	CC(=NO)N	AEXITZJSLGALNH-UHFFFAOYSA-N	No	-0.6	74.048	0
5489410	Cefetamet pivoxil hydrochloride	"C13089;D01629"		C20H26ClN5O7S2	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C.Cl	XAAOHMIKXULDKJ-IZXJIOGHSA-N	Yes	NA	547.096	0
5459119	Methyllycaconitine			C37H50N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	XLTANAWLDBYGFU-YPHJBQGESA-N	No	1	682.347	0
5458893	Aloin A			C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-HNQWYIDQSA-N	No	-0.1	418.126	0
5311335	oxitropium bromide			C19H26BrNO4	CC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	LCELQERNWLBPSY-SPJIBDPASA-M	Yes	NA	411.105	0
5148108	Resiniferatoxin			C37H40O9	CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	DSDNAKHZNJAGHN-UHFFFAOYSA-N	No	4.5	628.267	0
5281885	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-VKNBREQOSA-N	No	2	560.273	0
5459842	2-aminobenzoate			C7H6NO2-	C1=CC=C(C(=C1)C(=O)[O-])N	RWZYAGGXGHYGMB-UHFFFAOYSA-M	No	1.9	136.04	-1
5270604	Taraxasterol			C30H50O	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C	XWMMEBCFHUKHEX-VPUBHQHASA-N	No	9.1	426.386	0
5261951	2-(4-(tert-Butyl)phenoxy)-N,N-dimethylethanamine			C14H23NO	CC(C)(C)C1=CC=C(C=C1)OCCN(C)C	YIHQSHZGUVBLTN-UHFFFAOYSA-N	No	3.6	221.178	0
5485222	(E)-Cefetamet Pivoxil			C20H25N5O7S2	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C	DASYMCLQENWCJG-VCUHZILTSA-N	No	3.3	511.12	0
5353004	2,6,9-Humulatrien-8-one			C15H22O	CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C	GIHNTRQPEMKFKO-HQCVNHCJSA-N	No	3.9	218.167	0
5311139	Ac-Yvad-cho			C23H32N4O8	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C	LPIARALSGDVZEP-SJVNDZIOSA-N	No	-0.8	492.222	0
5284538	Deladroxone			C29H36O4	CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6	AHBKIEXBQNRDNL-FVCOMRFXSA-N	No	4.6	448.261	0
5487918	Harman hydrochloride			C12H11ClN2	CC1=NC=CC2=C1NC3=CC=CC=C23.Cl	COVNOIRYDKHLJD-UHFFFAOYSA-N	Yes	NA	218.061	0
5486210	Neuromedin B			C52H73N15O12S	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN	YPFNACALNKVZNK-FJGCCFFASA-N	No	-1.6	1131.528	0
5284503	trans-3-Hexen-1-ol			C6H12O	CCC=CCCO	UFLHIIWVXFIJGU-ONEGZZNKSA-N	No	1.3	100.089	0
5460705	p-Chloromercuriphenylsulphonate			C6H4ClHgO3S-	C1=CC(=CC=C1S(=O)(=O)[O-])[Hg]Cl	XXEBDPRHFAWOND-UHFFFAOYSA-L	No	NA	392.928	-1
5351453	Sodium ricinate			C18H34NaO3+	CCCCCCC(CC=CCCCCCCCC(=O)O)O.[Na+]	IJRHDFLHUATAOS-DPMBMXLASA-N	Yes	NA	321.241	1
5321232	Inegerrimine			C18H25NO5	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C	HKODIGSRFALUTA-QCDXTXTGSA-N	No	1.1	335.173	0
5320420	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-WEVVVXLNSA-N	No	2.3	248.141	0
5321540	110043-85-1			C15H20O3	CC1CC(=O)C23C1CCC2(C=C(C3C)C(=O)O)C	LFKSRWRSZVCLFJ-UHFFFAOYSA-N	No	2.5	248.141	0
5351520	NSC33669			C29H40ClN2O4-	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.[Cl-]	HUEYSSLYFJVUIS-MRFSYGAJSA-M	Yes	NA	515.268	-1
5311097	LY 344864			C21H22FN3O	CN(C)C1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F	GKWHICIUSVVNGX-MRXNPFEDSA-N	No	3.8	351.175	0
5458730	17-AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-DKYKOWGKSA-N	No	2.6	585.305	0
5458707	Didemnin B			C57H89N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	KYHUYMLIVQFXRI-DYHHFLHYSA-N	No	5.5	1111.642	0
5361486	cefmenoxime			C16H17N9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	HJJDBAOLQAWBMH-DKQCJYJNSA-N	No	0	511.051	0
5353406	68171-52-8			C20H37NO2	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	KQXDGUVSAAQARU-AVQMFFATSA-N	No	5.6	323.282	0
5486631	Nalorphine hydrobromide			C20H24BrNO3	COC1=C2C3=C(CC4C5C3(CCN4CC=C)C(O2)C(C=C5)O)C=C1.Br	SJWRBGJBQDJMSB-BRVQCBAPSA-N	Yes	NA	405.094	0
5311386	U44069			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O	DJKDIKIDYDXHDD-IGUVKOCZSA-N	No	3.9	350.246	0
5459173	Ecteinascidin 729			C38H41N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	UPGCDKVJPIRNTG-KHQKLYFOSA-N	No	2.9	747.246	0
5281326	Isofucosterol	C08821	HMDB0002374	C29H48O	CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	OSELKOCHBMDKEJ-WGMIZEQOSA-N	No	8.9	412.371	0
5288079	4'-Deoxy-4'-iododoxorubicin			C27H29INO10+	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)[NH3+])I	PDQGEKGUTOTUNV-TZSSRYMLSA-O	No	2.9	654.084	1
5462227	Pepstatin A	C00773		C34H63N5O9	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O	FAXGPCHRFPCXOO-JHTFMCFMSA-N	No	3	685.463	0
5281149	Falcarinol	C08450		C17H24O	CCCCCCCC=CCC#CC#CC(C=C)O	UGJAEDFOKNAMQD-QXPKXGMISA-N	No	5.5	244.183	0
5477614	Bisantrene			C22H22N8	C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5	NJSMWLQOCQIOPE-JEGUCOMDSA-N	No	1.9	398.197	0
5366244	Phytol			C20H40O	CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C	BOTWFXYSPFMFNR-HMMYKYKNSA-N	No	8.2	296.308	0
5311209	PGJ2 (Prostaglandin J2)			C20H30O4	CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O	UQOQENZZLBSFKO-KTHIOYPCSA-N	No	3.6	334.214	0
5317424	Isofuranodiene			C15H20O	CC1=CCC2=C(CC(=CCC1)C)OC=C2C	VMDXHYHOJPKFEK-ADUATRDFSA-N	No	3.7	216.151	0
5459911	bilirubin diglucuronide			C45H52N4O18	CC1=C(NC(=C1CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C=C6C(=C(C(=O)N6)C=C)C	SCJLWMXOOYZBTH-SDXZDYKGSA-N	No	-0.2	936.328	0
5311278	Methyllycaconitine			C37H50N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	XLTANAWLDBYGFU-UNYSBPQLSA-N	No	1	682.347	0
5284338	AFLATOXICOL			C17H14O6	COC1=C2C3=C(C(CC3)O)C(=O)OC2=C4C5C=COC5OC4=C1	WYIWLDSPNDMZIT-BTKFHORUSA-N	No	1.2	314.079	0
5462429	GELSEMINE	C09207		C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-ICFOCEFXSA-N	No	1.8	322.168	0
5460204	2,3-Epoxyphylloquinone			C31H46O3	CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)C	KUTXFBIHPWIDJQ-HBDFACPTSA-N	No	10.1	466.345	0
5358592	Adenox			C10H11N5O4	C1=NC2=C(C(=N1)N)N=CN2C(C=O)OC(CO)C=O	ILMNSCQOSGKTNZ-NKWVEPMBSA-N	No	-1.6	265.081	0
5474986	josamycin			C42H69NO15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	XJSFLOJWULLJQS-LIACPWMRSA-N	No	2.9	827.467	0
5284342	Diammonium hydrogen citrate			C6H14N2O7	C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+]	YXVFQADLFFNVDS-UHFFFAOYSA-N	Yes	NA	226.08	0
5289394	Spiramycin I			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-CEUOBAOPSA-N	No	2.1	842.514	0
5289019	nogalamycin	"D05198;C18633"		C39H49NO16	CC1C(C(C(C(O1)OC2CC(C(C3=C2C(=C4C(=C3)C(=O)C5=C6C(=CC(=C5C4=O)O)C7(C(C(C(C(O6)O7)O)N(C)C)O)C)O)C(=O)OC)(C)O)OC)(C)OC)OC	KGTDRFCXGRULNK-JYOBTZKQSA-N	No	1.1	787.305	0
5464388	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-GETPLZSYSA-N	No	4.2	834.545	0
5359737	ACRIDINE RED			C15H15ClN2O	CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2.[Cl-]	IVHDZUFNZLETBM-IWSIBTJSSA-N	Yes	NA	274.087	0
5284409	levobunolol hydrochloride	D01025		C17H26ClNO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl	DNTDOBSIBZKFCP-YDALLXLXSA-N	Yes	NA	327.16	0
5289273	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-JYDJJRTFSA-N	No	3.4	364.071	0
5320744	Protopanaxatriol			C30H52O4	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C	SHCBCKBYTHZQGZ-OCSNIESUSA-N	No	5.9	476.387	0
5282317	Mupirocin calcium dihydrate	D02195		C52H90CaO20	CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)[O-])C)C(C)O.CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)[O-])C)C(C)O.O.O.[Ca+2]	DDHVILIIHBIMQU-YJGQQKNPSA-L	Yes	NA	1074.565	0
5289247	AS-605240			C12H7N3O2S	C1=CC2=NC=CN=C2C=C1C=C3C(=O)NC(=O)S3	SQWZFLMPDUSYGV-POHAHGRESA-N	No	1.5	257.026	0
5365290	MAYTANSINE			C34H46ClN3O10	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O	WKPWGQKGSOKKOO-SIBNOYASSA-N	No	2	691.287	0
5185849	631-69-6			C30H48O3	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	NBGQZFQREPIKMG-UHFFFAOYSA-N	No	8.3	456.36	0
5351280	NSC264880			C8H15ClN4O5	C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N.Cl	MRFRLYAOBSTHHU-UHFFFAOYSA-N	Yes	NA	282.073	0
5351472	UNII-W0H9Y5Y19X			C18H32O2	CCCCCCC=CC=CCCCCCCCC(=O)O	JBYXPOFIGCOSSB-UQGDGPGGSA-N	No	7.1	280.24	0
5491930	Oxyhyponitrite			H2N2O3	N([N+](=O)[O-])O	BUIMWOLDCCGZKZ-UHFFFAOYSA-N	No	0	78.007	0
5311453	STA2			C21H34O3S	CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)S2)O	OVGWMUWIRHGGJP-WVDJAODQSA-N	No	4.9	366.223	0
5380091	GAMBOGICACID			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-LPYMAVHISA-N	No	7.3	628.304	0
5066234	Sucralose [BAN]		HMDB0031554	C12H19Cl3O8	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O	BAQAVOSOZGMPRM-UHFFFAOYSA-N	No	-1.5	396.015	0
5311315	NF 279			C49H30N6Na6O23S6	C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	RJMCMLNRWDKUDB-UHFFFAOYSA-H	Yes	NA	1399.907	0
5459338	NSC93137			C20H20INO4	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[I-]	OZWLOJDPSVFYPW-UHFFFAOYSA-N	Yes	NA	465.044	0
5057430	Tyrosyltyrosine		HMDB0029117	C18H20N2O5	C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N)O	JAQGKXUEKGKTKX-UHFFFAOYSA-N	No	-1.9	344.137	0
5464057	RHODAMINE 6G			C28H31N2O3+	CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C	IWWWBRIIGAXLCJ-KRUMMXJUSA-O	No	5.1	443.233	1
5351242	Coralyne sulfoacetate			C24H25NO9S	CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.C(C(=O)[O-])S(=O)(=O)O	KRPNDEFBHRAWPW-UHFFFAOYSA-M	Yes	NA	503.125	0
5351527	quassin			C22H28O6	CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC	IOSXSVZRTUWBHC-WGFYZBDKSA-N	No	2.4	388.189	0
5284646	(E)-4-(4-Aminostyryl)benzenamine			C14H14N2	C1=CC(=CC=C1C=CC2=CC=C(C=C2)N)N	KOGDFDWINXIWHI-OWOJBTEDSA-N	No	2.8	210.116	0
5352026	Musettamycin			C36H45NO14	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)N(C)C)O	PXKJRTZJMGPOGS-BSJXGAPSSA-N	No	3.1	715.284	0
5354833	cis-2-Nonenal		HMDB0031269	C9H16O	CCCCCCC=CC=O	BSAIUMLZVGUGKX-FPLPWBNLSA-N	No	3.1	140.12	0
5367719	Methyl jasmonate			C13H20O3	CCC=CCC1C(CCC1=O)CC(=O)OC	GEWDNTWNSAZUDX-SNAWJCMRSA-N	No	1.9	224.141	0
5353901	(+)-Prostaglandin A2			C20H30O4	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O	MYHXHCUNDDAEOZ-BMZFSJBMSA-N	No	3.6	334.214	0
5492450	Naproxen isocyanate			C14H13NO2	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)N=C=O	VUWNJESDDBBAAE-JTQLQIEISA-N	No	4.4	227.095	0
5317600	2-hydroxy-6-(pentadec-8-en-1-yl)benzoic acid		HMDB0033897	C22H34O3	CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	YXHVCZZLWZYHSA-BQYQJAHWSA-N	No	8.5	346.251	0
5390103	Estraguard			C18H18O2	CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O	NFDFQCUYFHCNBW-CCHMCBCZSA-N	No	5.4	266.131	0
5281743	RETRORSINE	C10364		C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-CQRYIUNCSA-N	No	0.6	351.168	0
5460323	METHYLAZOXYMETHANOL			C2H6N2O2	C[N+](=NCO)[O-]	BJNBRIBHKLJMAG-ONEGZZNKSA-N	No	-0.8	90.043	0
5283263	heptadeca-1,9-dien-4,6-diyne-3,8-diol			C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-GXDHUFHOSA-N	No	4.4	260.178	0
5282045	Cethromycin	C12020		C42H59N3O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=CC4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C	PENDGIOBPJLVBT-HMMOOPTJSA-N	No	5.4	765.42	0
5462988	methyl (9E,12Z)-octadeca-9,12-dienoate			C19H34O2	CCCCCC=CCC=CCCCCCCCC(=O)OC	WTTJVINHCBCLGX-QEFCTBRHSA-N	No	6.9	294.256	0
5311449	154728-59-3			C37H45Cl3N2O2	CC(C)OC1=CC=CC(=C1)CC(=O)N2CCCC(C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl.[Cl-]	NQHFSECYQAQZBN-SJYHNBSJSA-M	Yes	NA	654.255	0
5311022	UNII-QKC82E736Q			C29H35N7O3	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)CNC(=O)N	TVMJSGGZULFVCZ-XMMPIXPASA-N	No	1.4	529.28	0
5282431	Sodium picosulfate monohydrate	D01612		C18H15NNa2O9S2	C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].O.[Na+].[Na+]	FHYUVJHZGPGDSP-UHFFFAOYSA-L	Yes	NA	498.998	0
5353694	CHEBI:52862			C25H27Cl4N4+	CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl	XKWQNWOHLZAFPS-UHFFFAOYSA-N	No	8.2	525.096	1
5284457	STERIGMATOCYSTIN		HMDB0030588	C18H12O6	COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O	UTSVPXMQSFGQTM-UHFFFAOYSA-N	No	3.4	324.063	0
5458201	Costunolide			C15H20O2	CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C	HRYLQFBHBWLLLL-IKTIWSOHSA-N	No	2.1	232.146	0
5318098	Humantenmine			C19H22N2O3	CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC	BIGABVPVCRHEES-UHFFFAOYSA-N	No	1.3	326.163	0
5388781	Anacardic acid C15:3		HMDB0031059	C22H30O3	C=CCC=CCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	QUVGEKPNSCFQIR-AOSYACOCSA-N	No	7.6	342.219	0
5351560	chromomycin a3			C57H82O26	CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O	ZYVSOIYQKUDENJ-MNGCYDFMSA-N	No	2.3	1182.509	0
5282795	UNII-KMD9I3JF0B			C18H32O2	CCCCCCC=CC=CCCCCCCCC(=O)O	JBYXPOFIGCOSSB-QRLRYFCNSA-N	No	7.1	280.24	0
5459010	Verbascoside		HMDB0034843	C29H36O15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O	FBSKJMQYURKNSU-QPJJXVBHSA-N	No	-0.5	624.205	0
5487484	Sch 47896			C22H26N2O7	C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)O)NC(CCC2=CC=C(C=C2)O)C(=O)O	UCONTMFOVWAEKX-FHWLQOOXSA-N	No	-0.6	430.174	0
5488849	Physalin B			C28H30O9	CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	HVTFEHJSUSPQBK-BLPYFLSOSA-N	No	0.8	510.189	0
5280590	METHYL ELAIDATE			C19H36O2	CCCCCCCCC=CCCCCCCCC(=O)OC	QYDYPVFESGNLHU-ZHACJKMWSA-N	No	7.6	296.272	0
5460027	UNII-9B1VBE526I			C12H22O11	C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O	AYRXSINWFIIFAE-GFRRCQKTSA-N	No	-5	342.116	0
5458443	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-UHFFFAOYSA-N	Yes	NA	713.264	0
5315744	Catharanthine			C21H24N2O2	CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	CMKFQVZJOWHHDV-QYWJTTNJSA-N	No	2.8	336.184	0
5281148	Falcarindiol	C08449		C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-YWALDVPYSA-N	No	4.4	260.178	0
5310991	A-192621			C33H38N2O6	CCCOC1=CC=C(C=C1)C2C(C(CN2CC(=O)NC3=C(C=CC=C3CC)CC)C4=CC5=C(C=C4)OCO5)C(=O)O	LQEHCKYYIXQEBM-FUKIBTTHSA-N	No	3.7	558.273	0
5459861	UNII-966T5WN0AC		HMDB0059660	C5H14NO6P	C(COP(=O)(O)OCC(CO)O)N	JZNWSCPGTDBMEW-YFKPBYRVSA-N	No	-5.5	215.056	0
5388937	Quinupristin			C53H67N9O10S	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	WTHRRGMBUAHGNI-LCYNINFDSA-N	No	4.2	1021.473	0
5377696	Vanadium, oxobis(2,4-pentanedionato-O,O')-, (SP-5-21)-			C10H16O5V	CC(=CC(=O)C)O.CC(=CC(=O)C)O.O=[V]	FSJSYDFBTIVUFD-SUKNRPLKSA-N	Yes	NA	267.044	0
5460172	isocitrate			C6H5O7-3	C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]	ODBLHEXUDAPZAU-UHFFFAOYSA-K	No	0.1	189.004	-3
5282484	levomepromazine maleate	D02248		C23H28N2O5S	CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C.C(=CC(=O)O)C(=O)O	IFLZPECPTYCEBR-VIEYUMQNSA-N	Yes	NA	444.172	0
5477572	75747-14-7			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-GPSVRZEVSA-N	No	2.6	585.305	0
5459174	Dehydrodidemnin B			C57H87N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(=O)C)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	UUSZLLQJYRSZIS-GHRWIAHFSA-N	No	5.7	1109.626	0
5367559	Costunolide		HMDB0036688	C15H20O2	CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C	HRYLQFBHBWLLLL-GYIATTAWSA-N	No	2.1	232.146	0
5281836	LICARIN A	C10650		C20H22O4	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC	ITDOFWOJEDZPCF-FNINDUDTSA-N	No	4.4	326.152	0
5289595	Xylobiose			C10H18O9	C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O	LGQKSQQRKHFMLI-SJYYZXOBSA-N	No	-4	282.095	0
5484743	Glucobrassicin			C16H20N2O9S2	C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O	DNDNWOWHUWNBCK-ADSQBLAHSA-N	No	-0.1	448.061	0
5460414	hepoxilin A3		HMDB0004688	C20H32O4	CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O	SGTUOBURCVMACZ-CIQDQOFUSA-N	No	4.1	336.23	0
5281733	Integerrimine	C10328		C18H25NO5	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C	HKODIGSRFALUTA-IKZAEVNJSA-N	No	1.1	335.173	0
5282398	Thiethylperazine maleate	D01130		C30H37N3O8S2	CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	RVBRTNPNFYFDMZ-SPIKMXEPSA-N	Yes	NA	631.202	0
5281098	NAFTIFINE HYDROCHLORIDE	"C08072;D00883"		C21H22ClN	CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl	OLUNPKFOFGZHRT-YGCVIUNWSA-N	Yes	NA	323.144	0
5458359	Daucosterol			C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-SGPIMHIJSA-N	No	7.7	576.439	0
5353639	gambogic acid		HMDB0034095	C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-XKZIYDEJSA-N	No	7.3	628.304	0
5320547	Phytol			C20H40O	CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C	BOTWFXYSPFMFNR-HKWRFOASSA-N	No	8.2	296.308	0
5487681	22059-22-9			C2H6N2O	CC(=NO)N	AEXITZJSLGALNH-UHFFFAOYSA-N	No	-0.6	74.048	0
5118786	32448-36-5			C12H24N2O8	C(CC(C(=O)O)N)C(CN)OC1C(C(C(C(O1)CO)O)O)O	OWGKYELXGFKIHH-UHFFFAOYSA-N	No	-5.8	324.153	0
5383556	Simmondsin		HMDB0125513	C16H25NO9	COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O	KURSRHBVYUACKS-XVNBXDOJSA-N	No	-3.3	375.153	0
5311347	PD-140723			C33H39N3O5	CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(CC3=CC=CC=C3)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6	PGOLWKTUHWHYJS-HMYZUHDZSA-N	No	5.5	557.289	0
5281756	Usaramine	C10413		C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-FXGRWVCYSA-N	No	0.6	351.168	0
5282318	Trimipramine maleate	"C14029;D02408"		C24H30N2O4	CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C.C(=CC(=O)O)C(=O)O	YDGHCKHAXOUQOS-BTJKTKAUSA-N	Yes	NA	410.221	0
5384941	LICARIN A			C20H22O4	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC	ITDOFWOJEDZPCF-WSQXBVHWSA-N	No	4.4	326.152	0
5362828	Curdione		HMDB0034714	C15H24O2	CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C	KDPFMRXIVDLQKX-WDZFZDKYSA-N	No	2.7	236.178	0
5282801	10,12-octadecadienoic acid			C18H32O2	CCCCCC=CC=CCCCCCCCCC(=O)O	GKJZMAHZJGSBKD-BLHCBFLLSA-N	No	7.1	280.24	0
5311346	(4aR,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol			C14H19NO3	CCCN1CCOC2C1COC3=C2C=C(C=C3)O	YOILXOMTHPUMRG-TZMCWYRMSA-N	No	2	249.136	0
5284397	Fusarenon-X			C17H22O8	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO	XGCUCFKWVIWWNW-ASESAZNFSA-N	No	-1.1	354.131	0
5089091	Mesembrenone			C17H21NO3	CN1CCC2(C1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	HDNHBCSWFYFPAN-UHFFFAOYSA-N	No	2.2	287.152	0
5205782	Arg-arg-pro-tyr-ile-leu			C38H64N12O8	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N	DQDBCHHEIKQPJD-UHFFFAOYSA-N	No	-4	816.497	0
5486820	Dalmee			C28H37N5O7S	CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)N	MHNSNPIYASDSCR-SZOBAZRNSA-N	No	-1.7	587.241	0
5458700	grayanotoxin III			C20H34O6	CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C	BWMFRQKICHXLSH-WSUOOEHKSA-N	No	0.3	370.236	0
5044011	pyridine-2,6-dicarboxylate			C7H3NO4-2	C1=CC(=NC(=C1)C(=O)[O-])C(=O)[O-]	WJJMNDUMQPNECX-UHFFFAOYSA-L	No	1.9	165.006	-2
5477380	Piflutixol			C24H25F4NOS	C1CN(CCC1CCO)CCC=C2C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F	CCUOZZURYIZOKX-FQJNFEMKSA-N	No	5.9	451.159	0
5470299	D-Chicoric acid		"HMDB0002375;HMDB0033938"	C22H18O12	C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O	YDDGKXBLOXEEMN-QFZCZCNSSA-N	No	2	474.08	0
5328770	TYRPHOSTIN AG 555			C19H18N2O3	C1=CC=C(C=C1)CCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	GSQOBTOAOGXIFL-LFIBNONCSA-N	No	3.2	322.132	0
5485208	82824-01-9			C38H42N4O6	C=CCN1CCC23C4C(=NN=C5CCC6(C7CC8=C9C6(C5OC9=C(C=C8)O)CCN7CC=C)O)CCC2(C1CC1=C3C(=C(C=C1)O)O4)O	AJPSBXJNFJCCBI-HNJBNLCWSA-N	No	4	650.31	0
5275520	GERANIC ACID	C16461		C10H16O2	CC(=CCCC(=CC(=O)O)C)C	ZHYZQXUYZJNEHD-VQHVLOKHSA-N	No	3.1	168.115	0
5374379	Evocarpine			C23H33NO	CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	HWFYWIVOYBPLQU-VOTSOKGWSA-N	No	7.3	339.256	0
5375783	Citreoviridin			C23H30O6	CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O	JLSVDPQAIKFBTO-USJRQALFSA-N	No	2.6	402.204	0
5492306	2-Hydroxy-3-methoxy-6beta-naltrexol			C21H27NO5	COC1=C(C=C2CC3C4(CCC(C5C4(C2=C1O5)CCN3CC6CC6)O)O)O	GWCHXDJGNDNHIQ-RERAUARKSA-N	No	-0.4	373.189	0
5458580	Rimiterol Hydrobromide			C12H18BrNO3	C1CCNC(C1)C(C2=CC(=C(C=C2)O)O)O.Br	QPYZEEKXUYXZBK-UHFFFAOYSA-N	Yes	NA	303.047	0
5353772	mezerein			C38H38O10	CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8	DLEDLHFNQDHEOJ-KFGDLTOCSA-N	No	3.8	654.246	0
5464266	UNII-69N2A85V5R			C17H22N4O3	CC1CCCC(N1[N+]2=NOC(=C2)N=C(C3=CC=C(C=C3)OC)[O-])C	TXPUBJSOHAMNEI-BETUJISGSA-N	No	5.1	330.169	0
5017639	2-thiophenecarboxylate			C5H3O2S-	C1=CSC(=C1)C(=O)[O-]	QERYCTSHXKAMIS-UHFFFAOYSA-M	No	2.2	126.985	-1
5282217	9'-cis-Neoxanthin	C13431		C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C	PGYAYSRVSAJXTE-FTLOKQSXSA-N	No	8.7	600.418	0
5311318	neurotensin (8-13)			C38H64N12O8	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N	DQDBCHHEIKQPJD-ODKJCKIQSA-N	No	-4	816.497	0
5353553	LAJXCUNOQSHRJO-PYASBWALSA-N			C28H33NO7	CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)OC=CC(C1=O)(C)O)C)C	LAJXCUNOQSHRJO-PYASBWALSA-N	No	3.5	495.226	0
5283211	hepoxilin A3	C14808		C20H32O4	CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O	SGTUOBURCVMACZ-SEVPPISGSA-N	No	4.1	336.23	0
5486108	UNII-V44B57LQ23			C16H22BrNO	C1CCC23CCNC(C2C1)CC4=C3C=C(C=C4)O.Br	LJAQABDSIONCIU-QALYCTJVSA-N	Yes	NA	323.088	0
5281411	TOXIFERINE	C09246		C40H46N4O2+2	C[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)C)C1=CC=CC=C16	IIYHWTVUYIYKKG-QQRSFBQTSA-N	No	1.8	614.362	2
5283509	UNII-F72017VPR7			C40H77O10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC	PAZGBAOHGQRCBP-DDDNOICHSA-N	No	12.3	748.525	0
5288151	35048-47-6			C20H25NO5	CC12CCC3C(C1CCC2O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O	AWARIMYXKAIIGO-XQRBHQRSSA-N	No	3	359.173	0
5487611	Succinyl-alanyl-tyrosyl-leucyl-valyl-4-nitroanilide			C33H44N6O10	CC(C)CC(C(=O)NC(=O)C(C(C)C)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C)NC(=O)CCC(=O)O	UMLYVWRAGVPBMJ-JJYGQQETSA-N	No	3.5	684.312	0
5289596	Xylobiose			C10H18O9	C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O	LGQKSQQRKHFMLI-NGIDVMRBSA-N	No	-4	282.095	0
5487584	Glicentin (62-69)			C39H72N16O12	CCC(C)C(C(=O)NC(C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N	DMTKKZYZRXIJAU-IHEWHSJKSA-N	No	-9.7	956.552	0
5288818	MENOGARIL	D04914		C28H31NO10	CC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C=C5C(=C4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)OC)O	LWYJUZBXGAFFLP-OCNCTQISSA-N	No	0.8	541.195	0
5281408	Rhynchophylline	C09236		C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-KAXDATADSA-N	No	2.3	384.205	0
5283273	Panaxynol			C17H24O	CCCCCCCC=CCC#CC#CC(C=C)O	UGJAEDFOKNAMQD-KHPPLWFESA-N	No	5.5	244.183	0
5077837	pent-4-enoate			C5H7O2-	C=CCCC(=O)[O-]	HVAMZGADVCBITI-UHFFFAOYSA-M	No	1.5	99.045	-1
5464453	Boc-phe-psi(CH(OH)CH2)-phe-val-phe-morpholine			C42H56N4O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)C(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O	NAJDZKGRZBLNON-HUIYFVCCSA-N	No	5.8	728.415	0
5356585	2-hydroxybenzalacetone		HMDB0133751	C10H10O2	CC(=O)C=CC1=CC=CC=C1O	OIKUPYQBJLSNAS-VOTSOKGWSA-N	No	1.7	162.068	0
5458877	thapsigargicin			C32H46O12	CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	LXWLOFYIORKNSA-VPFCRTNDSA-N	No	2.5	622.299	0
5329480	CHEMBL453376			C28H25ClFN5O3S2	CS(=O)(=O)CCNCC1=NC(=CS1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl	MNNXRVSQOABRRP-UHFFFAOYSA-N	No	5.1	597.107	0
5311223	Dpt-prostaglandin E1			C22H30O5	C1CC(=O)C(C1C=CC(COC2=CC=CC=C2)O)CCCCCCC(=O)O	NZGFSDWJUZOAAX-KAVAACISSA-N	No	3.5	374.209	0
5320448	Ebeiensine			C27H41NO3	CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	KYELXPJVGNZIGC-UHFFFAOYSA-N	No	2.7	427.309	0
5316699	Dihydrocorynantheine			C22H28N2O3	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34	NMLUOJBSAYAYEM-WODWAOHHSA-N	No	3.4	368.21	0
5353398	alpha-cyano-3-hydroxycinnamic acid			C10H7NO3	C1=CC(=CC(=C1)O)C=C(C#N)C(=O)O	HPLNTJVXWMJLNJ-XBXARRHUSA-N	No	1.4	189.043	0
5284584	Loracarbef hydrate	"C08109;D00916"		C16H18ClN3O5	C1CC(=C(N2C1C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl.O	GPYKKBAAPVOCIW-HSASPSRMSA-N	Yes	NA	367.093	0
5353456	C16-0(Palmitoyl)ceramide		HMDB0000790	C34H67NO3	CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	YDNKGFDKKRUKPY-ORIPQNMZSA-N	No	12.9	537.512	0
5047478	35048-47-6			C20H25NO5	CC12CCC3C(C1CCC2O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O	AWARIMYXKAIIGO-UHFFFAOYSA-N	No	3	359.173	0
5283108	6beta-Pgi1			C20H34O5	CCCCCC(C=CC1C2CC(OC2CC1O)CCCCC(=O)O)O	RJADQDXZYFCVHV-DHYPZIFBSA-N	No	2.9	354.241	0
5353795	mycalolide b			C52H74N4O17	CC1C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)C=CCC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)O)C)OC)OC	ZYDMLFOHENLMIN-GWJAUJEMSA-N	No	5	1026.505	0
5282726	4-Decenoic acid			C10H18O2	CCCCCC=CCCC(=O)O	XKZKQTCECFWKBN-VOTSOKGWSA-N	No	3.1	170.131	0
5354672	Dehydrodiisoeugenol			C20H22O4	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC	ITDOFWOJEDZPCF-WAYWQWQTSA-N	No	4.4	326.152	0
5321251	Senkyunolide H			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-RCBCECLLSA-N	No	0.5	224.105	0
5281438	Deoxyelephantopin			C19H20O6	CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2	JMUOPRSXUVOHFE-SAMGQYDWSA-N	No	2.4	344.126	0
5283703	24-Kdhvd3			C27H42O4	CC(CCC(=O)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	BWFQMABKLLTETH-YGQRWWDYSA-N	No	3.8	430.308	0
5487416	Salmfamide 1			C41H60N10O10S	CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN	GACIWVVFDFGCKF-VDXNIVNJSA-N	No	-1	884.421	0
5464455	Thalictiin			C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O	KMOUJOKENFFTPU-OBJCFNGXSA-N	No	-0.1	432.106	0
5318101	ALPHA-CARYOPHYLLENE			C15H24	CC1=CCC(C=CCC(=CCC1)C)(C)C	FAMPSKZZVDUYOS-FNXNKRODSA-N	No	4.5	204.188	0
5279515	Galalpha1-4Galbeta1-4Glcbeta			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-SKWQFERISA-N	No	-6.9	504.169	0
5464368	Punicalin			C34H22O22	C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O	IQHIEHIKNWLKFB-ITTSEVFZSA-N	No	-0.3	782.06	0
5488547	Alvimopan dihydrate	D02878		C25H36N2O6	CC1CN(CCC1(C)C2=CC(=CC=C2)O)CC(CC3=CC=CC=C3)C(=O)NCC(=O)O.O.O	USPVLEIQIUNQGE-DBFLIVQGSA-N	Yes	NA	460.257	0
5463081	UNII-85015B2V0R			C9H12	CC=C1CC2CC1C=C2	OJOWICOBYCXEKR-WAPJZHGLSA-N	No	2.2	120.094	0
5310992	AB-MECA			C18H21N7O4	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC=C(C=C4)N)O)O	LDYMCRRFCMRFKB-MOROJQBDSA-N	No	-0.4	399.166	0
5260546	8-Hydroxyquinoline-5-sulfonate			C9H6NO4S-	C1=CC2=C(C=CC(=C2N=C1)O)S(=O)(=O)[O-]	LGDFHDKSYGVKDC-UHFFFAOYSA-M	No	0.9	224.002	-1
5320446	verticinone			C27H43NO3	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O	IQDIERHFZVCNRZ-GAJVHJNZSA-N	No	3.9	429.324	0
5459318	virginiamycin m1			C28H35N3O7	CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	DAIKHDNSXMZDCU-XWUZGEOZSA-N	No	2.5	525.248	0
5486935	BM-13677			C13H17NO3	CCC(=NOCCCC1=CC=CC=C1)C(=O)O	TVHDNHNLJMQXMI-OWBHPGMISA-N	No	3	235.121	0
5281525	NEROLIDOL	C09704		C15H26O	CC(=CCCC(=CCCC(C)(C=C)O)C)C	FQTLCLSUCSAZDY-ATGUSINASA-N	No	4.6	222.198	0
5485225	Batrachotoxinin A 20-alpha-benzoate			C31H39NO6	CC(C1=CCC23C1(CC(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=CC=C7	BQDUFJGPBNLKPK-VJUNSIHQSA-N	No	2.1	521.278	0
5284551	DOXACURIUM CHLORIDE			C56H78Cl2N2O16	C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]	APADFLLAXHIMFU-LGIHQUBZSA-L	Yes	NA	1104.473	0
5352056	Bryostatin 8			C45H68O17	CCCC(=O)OC1CC2CC(CC(=O)OC(CC3CC(=CC(=O)OC)C(C(O3)(C(C=CC4CC(=CC(=O)OC)CC(O4)CC(C1(C)C)(O2)O)(C)C)O)OC(=O)CCC)C(C)O)O	SZVIECHSRIAHOF-LYSQEUSESA-N	No	3.2	880.446	0
5017581	5-Bromo-4-chloro-3-indolyl phosphate			C8H4BrClNO4P-2	C1=CC(=C(C2=C1NC=C2OP(=O)([O-])[O-])Cl)Br	QRXMUCSWCMTJGU-UHFFFAOYSA-L	No	1.5	322.875	-2
5351720	Buclina			C28H34Cl2N2	CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl	BFUBEWDYLSDZEV-UHFFFAOYSA-N	Yes	NA	468.21	0
5362397	PRINOXODAN	D05612		C13H14N4O2	CN1CC2=C(C=CC(=C2)C3=NNC(=O)CC3)NC1=O	SUCNEHPNQBBVHQ-UHFFFAOYSA-N	No	-0.3	258.112	0
5196231	comuside			C24H30O14	COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O	SMTKSCGLXONVGL-UHFFFAOYSA-N	No	-0.2	542.164	0
5458825	Spergualin			C17H38ClN7O4	C(CCN=C(N)N)CC(CC(=O)NC(C(=O)NCCCCNCCC[NH3+])O)O.[Cl-]	NZWNREAPOKZEES-UHFFFAOYSA-N	Yes	NA	439.267	0
5321311	Silydianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-BHOVNBGZSA-N	No	0.8	482.121	0
5320762	Pseudosemiglabrin			C23H20O6	CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C	XTIQPKJOGKMOSY-IRQNMHNUSA-N	No	3.3	392.126	0
5330790	JNJ-7706621			C15H12F2N6O3S	C1=CC(=C(C(=C1)F)C(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N)N)F	KDKUVYLMPJIGKA-UHFFFAOYSA-N	No	2.4	394.066	0
5325830	(-)-Terpinen-4-ol			C10H18O	CC1=CCC(CC1)(C(C)C)O	WRYLYDPHFGVWKC-JTQLQIEISA-N	No	2.2	154.136	0
5487043	SR 42128			C39H65N5O9	CCCCC(C(=O)N(C(=O)CC(C(CC(C)C)N)O)C(=O)C(C)NC(CC(C)C)C(CC(=O)O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C)C	WGCDEPYQVHYQLC-OTCJAJBWSA-N	No	1.5	747.478	0
5070783	Meranzin hydrate			C15H18O5	CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O	KGGUASRIGLRPAX-UHFFFAOYSA-N	No	1.5	278.115	0
5281099	NATAMYCIN	C08073	HMDB0014964	C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-BQGNJOPGSA-N	No	-1.3	665.305	0
5353415	AC1NS46Q			C21H31F3O	CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(F)(F)F	PLWROONZUDKYKG-CGRWFSSPSA-N	No	7.6	356.233	0
5153644	1,2,3,6-Tetragalloyl-beta-D-glucopyranose		HMDB0039188	C34H28O22	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O	RATQVALKDAUZBW-UHFFFAOYSA-N	No	1.5	788.107	0
5141362	Fosmidomycin Sodium Salt			C4H9NNaO5P	C(CN(C=O)O)CP(=O)(O)[O-].[Na+]	ZZPUYRHMTGOTEU-UHFFFAOYSA-M	Yes	NA	205.012	0
5462906	Usaramine			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-KGVSQERTSA-N	No	0.6	351.168	0
5311262	UNII-8343W0Y6O6			C21H21NO4S	C1C(CC1C(CC2C3=CC=CC=C3SC4=CC=CC=C24)(C(=O)O)N)C(=O)O	KXEPELZEWQYLKO-BOOFNHFASA-N	No	0.6	383.119	0
5313469	OPPC			C42H83NO8P+	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	RRVPPYNAZJRZFR-VYOBOKEXSA-O	No	13.7	760.586	1
5458861	Leptomycin B			C33H48O6	CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C	YACHGFWEQXFSBS-SAYXANOCSA-N	No	7.9	540.345	0
5282293	1-Popg	C13883		C40H77O10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC	PAZGBAOHGQRCBP-ZCXUNETKSA-N	No	12.3	748.525	0
5066078	AC1NNCKK			C53H93N7O13	CC(C)CCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O	NJGWOFRZMQRKHT-UHFFFAOYSA-N	No	8.8	1035.683	0
5460588	L-Cladinose	C11917		C8H16O4	CC(C(C(C)(CC=O)OC)O)O	AJSDVNKVGFVAQU-BIIVOSGPSA-N	No	-1.1	176.105	0
5353962	ST638			C19H18N2O3S	CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)C=C(C#N)C(=O)N	YKLMGKWXBLSKPK-ZSOIEALJSA-N	No	3.1	354.104	0
5460378	4-CHLOROPHENYLACETATE			C8H6ClO2-	C1=CC(=CC=C1CC(=O)[O-])Cl	CDPKJZJVTHSESZ-UHFFFAOYSA-M	No	2.8	169.006	-1
5373419	Bis(acetylacetonato)manganese			C10H16MnO4	CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Mn]	VNNDVNZCGCCIPA-FDGPNNRMSA-N	Yes	NA	255.043	0
5328227	EBE-A22			C17H16BrN3O2	CN(C1=CC(=CC=C1)Br)C2=NC=NC3=CC(=C(C=C32)OC)OC	IPWGDOZPSOZFOD-UHFFFAOYSA-N	No	4.2	373.043	0
5311122	W 54011			C30H36N2O2	CC(C)C1=CC=C(C=C1)N(CC2=CC=C(C=C2)N(C)C)C(=O)C3CCCC4=C3C=C(C=C4)OC	DVYASSBBADJRAS-UHFFFAOYSA-N	No	6.6	456.278	0
5458344	Citreoviridin			C23H30O6	CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O	JLSVDPQAIKFBTO-QQMWJGNCSA-N	No	2.6	402.204	0
5318414	Ikshusterol		HMDB0030022	C29H50O2	CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C	SXJVFYZNUGGHRG-UHFFFAOYSA-N	No	8.2	430.381	0
5310971	AR-R17779			C9H14N2O2	C1CN2CCC1C3(C2)CNC(=O)O3	TYAGAVRSOFABFO-VIFPVBQESA-N	No	0.2	182.106	0
5485188	Thiamethoxam			C8H10ClN5O3S	CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl	NWWZPOKUUAIXIW-FLIBITNWSA-N	No	1.5	291.019	0
5487109	CGP-53391			C11H13N5O	C1CC(=NN=C(N)N)C2=C1C(=CC=C2)C(=O)N	PCDVEBBQTQCHGI-DHDCSXOGSA-N	No	-0.4	231.112	0
5104673	Monoglucuronide F		HMDB0040851	C36H56O9	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C	IUCHKMAZAWJNBJ-UHFFFAOYSA-N	No	6.1	632.392	0
5352899	Ligusticum lactone		HMDB0032061	C12H12O2	CCCC=C1C2=CC=CC=C2C(=O)O1	WMBOCUXXNSOQHM-DHZHZOJOSA-N	No	3.2	188.084	0
5312988	LTB 5		HMDB0062486	C20H30O4	CCC=CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	BISQPGCQOHLHQK-RUEGXZCXSA-N	No	3.4	334.214	0
5353740	manoalide			C25H36O5	CC1=C(C(CCC1)(C)C)CCC(=CCCC2=CCC(OC2O)C3=CC(=O)OC3O)C	FGJIDQWRRLDGDB-APSNUPSMSA-N	No	3.5	416.256	0
5311042	Cgp 55845			C18H22Cl2NO3P	CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2=CC=CC=C2)O)O	ZODSPDOOCZZEIM-BBRMVZONSA-N	No	0.2	401.071	0
5483842	A-74273			C44H74N4O8	CCCCC(C(=O)NC(CC1CCCCC1)C(CC(C(C)C)C(=O)NCCCN2CCOCC2)O)OC(CC3=CC=CC=C3)C(=O)N4CCC(CC4)OCOC	NVMVSIUABPBQIL-UOKFUGOKSA-N	No	6.7	786.551	0
5283573	C18 Dihydroceramide		HMDB0011761	C36H73NO3	CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(CCCCCCCCCCCCCCC)O	KZTJQXAANJHSCE-OIDHKYIRSA-N	No	14.5	567.559	0
5360460	PHOXIM			C12H15N2O3PS	CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1	ATROHALUCMTWTB-OWBHPGMISA-N	No	4.4	298.054	0
5385314	Pencillic acid	C19495		C8H10O4	CC(=C)C(=O)C(=CC(=O)O)OC	VOUGEZYPVGAPBB-GQCTYLIASA-N	No	0.9	170.058	0
5311204	L703606			C27H29IN2	C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5I	WSLTYZVXORBNLB-SVBPBHIXSA-N	No	6	508.138	0
5487940	GYKI-38233			C11H19ClN4	CC1=C(C(=CC=C1)C)NN=C(N)N(C)C.Cl	LBTUHNNCEFYFFH-UHFFFAOYSA-N	Yes	NA	242.13	0
5318267	Calycosin-7-O-beta-D-glucoside			C22H22O10	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O	WACBUPFEGWUGPB-MIUGBVLSSA-N	No	0.6	446.121	0
5311399	Rapacuronium			C37H61N2O4+	CCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C	HTIKWNNIPGXLGM-YLINKJIISA-N	No	7.6	597.463	1
5351323	Lycobetaine chloride			C16H12ClNO3	C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4.[Cl-]	FYVINXPNJCVJEV-UHFFFAOYSA-N	Yes	NA	301.051	0
5353453	budralazine			C14H16N4	CC(=CC(=NNC1=NN=CC2=CC=CC=C21)C)C	DQGFCLJXYFXXIJ-WJDWOHSUSA-N	No	3.1	240.137	0
5319210	Epimagnolin A			C23H28O7	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC	MFIHSKBTNZNJIK-UHFFFAOYSA-N	No	2.9	416.184	0
5373936	5-(4-methoxybenzylidene)-1,3-thiazolidine-2,4-dione			C11H9NO3S	COC1=CC=C(C=C1)C=C2C(=O)NC(=O)S2	VRUKGUBMRBLJJW-TWGQIWQCSA-N	No	2.2	235.03	0
5352017	Ophiobolin A			C25H36O4	CC1CC(OC12CCC3(C2CC=C(C4C(C3)C(CC4=O)(C)O)C=O)C)C=C(C)C	MWYYLZRWWNBROW-FMQZQXMHSA-N	No	3.5	400.261	0
5479543	L-685458			C39H52N4O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O	MURCDOXDAHPNRQ-ZJKZPDEISA-N	No	5.9	672.389	0
5284363	4-Chloroaniline hydrochloride			C6H7Cl2N	C1=CC(=CC=C1N)Cl.Cl	ISJBQSJDQZLCSF-UHFFFAOYSA-N	Yes	NA	162.996	0
5152312	14173-41-2			C9H10INO2	C1=CC(=CC=C1CC(C(=O)O)N)I	PZNQZSRPDOEBMS-UHFFFAOYSA-N	No	-0.9	290.976	0
5490884	Garcinol			C38H50O6	CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C	DTTONLKLWRTCAB-UDFURZHRSA-N	No	10.3	602.361	0
5486811	149400-88-4			C11H14N6	C1CC(=NN=C(N)N)C2=C1C(=CC=C2)C(=N)N	CYPGNVSXMAUSJY-SXGWCWSVSA-N	No	-0.3	230.128	0
5358751	NSC105388			C35H58O12	CCCCCC(C1C(CC(CC(CC(CC(CC(C(C(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O)O	AGJUUQSLGVCRQA-DBHIOOTNSA-N	No	2.2	670.393	0
5486959	H-TYR-D-ALA-GLY-OH			C14H19N3O5	CC(C(=O)NCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	DLZKEQQWXODGGZ-KCJUWKMLSA-N	No	-3.6	309.132	0
5318302	beta-Amyrin acetate			C32H52O2	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C	UMRPOGLIBDXFNK-CSYJUOPISA-N	No	9.7	468.397	0
5129077	N-Selectride			C12H28BNa	[BH-](C(C)CC)(C(C)CC)C(C)CC.[Na+]	JUFGMKFPFVIKOY-UHFFFAOYSA-N	Yes	NA	206.218	0
5312493	Columbinic acid			C18H30O2	CCCCCC=CCC=CCCC=CCCCC(=O)O	HXQHFNIKBKZGRP-JRVLCRGASA-N	No	5.6	278.225	0
5458421	Neosolaniol			C19H26O8	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	TVZHDVCTOCZDNE-TYCSSJOFSA-N	No	-0.9	382.163	0
5463350	Pinacyanol iodide			C25H25IN2	CCN1C(=CC=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[I-]	QWYZFXLSWMXLDM-UHFFFAOYSA-M	Yes	NA	480.106	0
5281328	Fucosterol	C08817		C29H48O	CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	OSELKOCHBMDKEJ-JUGJNGJRSA-N	No	8.9	412.371	0
5281735	LASIOCARPINE			C21H33NO7	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O	QHOZSLCIKHUPSU-LPLKQDONSA-N	No	0.5	411.226	0
5288991	NaMN			C11H14NO9P	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O	JOUIQRNQJGXQDC-ZYUZMQFOSA-N	No	-2.8	335.041	0
5282943	CHEBI:85641			C18H34O3	CCCCCCC(CC=CCCCCCCCC(=O)O)O	WBHHMMIMDMUBKC-FMIVXFBMSA-N	No	5.7	298.251	0
5353424	azadirachtin			C35H44O16	CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	FTNJWQUOZFUQQJ-OVCLIPMQSA-N	No	-0.6	720.263	0
5458555	Fangchinoline			C37H40N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC	IIQSJHUEZBTSAT-WDYNHAJCSA-N	No	6.1	608.289	0
5377254	Chromium triacetylacetonate			C15H24CrO6	CC(=CC(=O)C)O.CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cr]	MJSNUBOCVAKFIJ-LNTINUHCSA-N	Yes	NA	352.098	0
5487172	FR 900490			C14H22N6O6	CC(C(C(=O)O)NC(=O)C(CC(=O)N)N)NC(CC1=CN=CN1)C(=O)O	SJMNSEOOTVHHOW-PBCZWWQYSA-N	No	-7.7	370.16	0
5284539	DEXAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-XRYACJLUSA-N	No	2.8	434.21	0
5289382	Thio-NAD			C21H27N7O13P2S	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=S)N	UQYPZLRUJKCREN-NNYOXOHSSA-N	No	-5.4	679.086	0
5487223	122088-76-0			C39H64N6O9S2	CCCCNC(C(C)C)C(=O)N(C(=O)C(CC1CCCCC1)N)C(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)CS(=O)(=O)C(C)(C)C.CS(=O)(=O)O	XXPFSPNMUAZMMO-CRNPUGFUSA-N	Yes	NA	824.418	0
5318653	Rhynchophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-MFQWOJHHSA-N	No	2.3	384.205	0
5272811	Deoxypodophyllotoxin			C22H22O7	COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O	ZGLXUQQMLLIKAN-RIHNOLBDSA-N	No	3.1	398.137	0
5351474	fumagillin			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-DEHUIYDQSA-N	No	4	458.23	0
5282037	Pikromycin	C11999		C28H47NO8	CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(C)O	UZQBOFAUUTZOQE-VSLWXVDYSA-N	No	3.2	525.33	0
5281302	Lithospermic acid	C08745		C27H22O12	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	UJZQBMQZMKFSRV-UJVFRBSWSA-N	No	2.8	538.111	0
5351322	Bisantrene			C22H22N8	C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5	NJSMWLQOCQIOPE-OCHFTUDZSA-N	No	1.9	398.197	0
5281086	Telopar	D00806		C36H32N2O7	CN1CCCN=C1C=CC2=CC(=CC=C2)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	CCOAINFUFGBHBA-UETGHTDLSA-N	Yes	NA	604.221	0
5488810	Peptide oostatic hormone			C51H70N10O14	CC(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=O)O)NC(=O)C7CCCN7C(=O)C(CC(=O)O)NC(=O)C(CC8=CC=C(C=C8)O)N	BSVHTRRLCAVQCZ-JDEXMCKMSA-N	No	-2.8	1046.507	0
5283117	D17, 6-keto PGF1a			C20H32O6	CCC=CCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O	HFKNJQYMAGMXTR-CAPHXMBKSA-N	No	0.9	368.22	0
5351589	UNII-FYU1U980Q9			C15H20N2O	C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O	FQEQMASDZFXSJI-JHJVBQTASA-N	No	1.6	244.158	0
5257561	Desoxoglabrolide		HMDB0035791	C30H46O3	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C	HHQJBWYXBWOFJY-UHFFFAOYSA-N	No	6.9	454.345	0
5355254	Cinnamyl butyrate			C13H16O2	CCCC(=O)OCC=CC1=CC=CC=C1	YZYPQKZWNXANRB-UXBLZVDNSA-N	No	3.1	204.115	0
5311124	BX471 (hydrochloride)			C21H25Cl2FN4O3	CC1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC(=O)N)CC3=CC=C(C=C3)F.Cl	FRUCNQBAWUHKLS-PFEQFJNWSA-N	Yes	NA	470.129	0
5486770	[VO(acac)2]			C10H14O5V	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].O=[V+2]	JFHJZWAQYMGNBE-SUKNRPLKSA-L	Yes	NA	265.028	0
5312982	11-hydroxy-5E,8Z,12Z,14Z-eicosatetraenoic acid			C20H32O3	CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O	GCZRCCHPLVMMJE-IITLTHAWSA-N	No	5.2	320.235	0
5284447	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-FFPOYIOWSA-N	No	-1.3	665.305	0
5484740	Gluconapin			C11H19NO9S2	C=CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	PLYQBXHVYUJNQB-IIPHORNXSA-N	No	-0.8	373.05	0
5489981	Heme a3			C49H62FeN4O6	[H+].[H+].CC1=C(C2=CC3=C(C(=C[O-])C(=N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CCCC(C)CCCC(C)CCCC(C)C)O)C)CCC(=O)[O-])CCC(=O)[O-].[Fe+2]	MXCDXQWYRWFXRV-UHFFFAOYSA-L	Yes	NA	858.402	0
5469789	Panaxynol	C17447		C17H24O	CCCCCCCC=CCC#CC#CC(C=C)O	UGJAEDFOKNAMQD-MQNTZWLQSA-N	No	5.5	244.183	0
5351470	lanatoside C			C49H76O20	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O	JAYAGJDXJIDEKI-FDEHUWGPSA-N	No	0.2	984.493	0
5477707	Satratoxin H			C29H36O9	CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4O)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O	MUACSCLQRGEGOE-OXMYJKDCSA-N	No	1.3	528.236	0
5282099	Mycobactin S	C12216		C44H69N5O10	CCCCCCCCCCCCCCCC=CC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O	DQMISKWZRFJSGS-OGLMXYFKSA-N	No	8.6	827.504	0
5312417	2Z-hexadecenoic acid			C16H30O2	CCCCCCCCCCCCCC=CC(=O)O	ZVRMGCSSSYZGSM-PFONDFGASA-N	No	7	254.225	0
5368798	SANTALOL			C15H24O	CC(=CCCC1(C2CCC(C2)C1=C)C)CO	OJYKYCDSGQGTRJ-VZUCSPMQSA-N	No	4	220.183	0
5311387	CTA-2			C22H36O3	CCCCCC(C=CC1CC2CC(C2)C1CC=CCCCC(=O)O)O	ZIWNJZLXPXFNGN-GXTQQWMXSA-N	No	5.5	348.266	0
5487420	SC-45662			C20H32O4S	CC(C(C)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)OCC(=O)O	ADVNUIUADIXWMI-OLZOCXBDSA-N	No	5.7	368.202	0
5380124	28526-44-5			C40H56O4	CC1=C(C(CC(C1)O)(C)C)CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)CO	SUCKEYMKNGZJHK-LANKSYMZSA-N	No	8.3	600.418	0
5487320	Flunoxaprofen isocyanate			C16H11FN2O2	CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)F)N=C=O	UFVXLFRBVOVOFV-JTQLQIEISA-N	No	4.7	282.08	0
5288703	lobeline			C22H27NO2	CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O	MXYUKLILVYORSK-QHAWAJNXSA-N	No	3.8	337.204	0
5354261	Cinnamoyl chloride			C9H7ClO	C1=CC=C(C=C1)C=CC(=O)Cl	WOGITNXCNOTRLK-VOTSOKGWSA-N	No	3.1	166.019	0
5311161	UNII-1Q2Z3U96CG			C21H23FN2O4	CC(C(=O)CF)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2	ASXVEBPEZMSPHB-YJBOKZPZSA-N	No	3.3	386.164	0
5287866	3-CHLOROALANINATE			C3H6ClNO2	C(C(C(=O)[O-])[NH3+])Cl	ASBJGPTTYPEMLP-UWTATZPHSA-N	No	-2.1	123.009	0
5316899	(2-Carboxyethyl)dimethylsulfonium Chloride			C5H11ClO2S	C[S+](C)CCC(=O)O.[Cl-]	RRUMKKGRKSSZKY-UHFFFAOYSA-N	Yes	NA	170.017	0
5320128	cis-Nerolidol			C15H26O	CC(=CCCC(=CCCC(C)(C=C)O)C)C	FQTLCLSUCSAZDY-KAMYIIQDSA-N	No	4.6	222.198	0
5121522	64550-88-5			C10H16NO9S2-	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O	PHZOWSSBXJXFOR-UHFFFAOYSA-M	No	-1.1	358.027	-1
5353667	Epheta			C20H32O4	CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O	DWNBPRRXEVJMPO-MRJKEZKPSA-N	No	4.3	336.23	0
5312114	CGP-71683A			C26H29N5O2S	C1CC(CCC1CNC2=NC3=CC=CC=C3C(=N2)N)CNS(=O)(=O)C4=CC=CC5=CC=CC=C54	UULIGRNKXHCLQN-UHFFFAOYSA-N	No	5.1	475.204	0
5280528	Neryl diphosphate	"C02569;C04093"		C10H20O7P2	CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C	GVVPGTZRZFNKDS-YFHOEESVSA-N	No	0.7	314.068	0
5312130	439288-66-1			C30H28N2O6S	CCOC1=C2CN(C(=O)C2=C(C3=CC=CC=C31)OCC)C4=CC=C(C=C4)CC(=O)NS(=O)(=O)C5=CC=CC=C5	XREWXJVMYAXCJV-UHFFFAOYSA-N	No	4.8	544.167	0
5315510	Bruceine E			C20H28O9	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O	ZBXITHPYBBXZRG-QYUWQHSUSA-N	No	-2.8	412.173	0
5463985	Norethindrone oxime			C20H27NO2	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34	CACLDHHVRLSJEY-JKBURXNLSA-N	No	3.2	313.204	0
5283107	17-Phenyl trinor Pgf2alpha-Ipr			C26H38O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O	JGZRPRSJSQLFBO-FWPUOYPASA-N	No	3.8	430.272	0
5179132	chromomycin a3			C57H82O26	CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O	ZYVSOIYQKUDENJ-UHFFFAOYSA-N	No	2.3	1182.509	0
5320861	Reynoutrin			C20H18O11	C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	PZZRDJXEMZMZFD-BWYUNELBSA-N	No	0.4	434.085	0
5351579	Dihydrocorynantheine	C16953		C22H28N2O3	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34	NMLUOJBSAYAYEM-CPHCKLLXSA-N	No	3.4	368.21	0
5491665	Nicomorphine hydrochloride	D08273		C29H26ClN3O5	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)OC3C(C=C4)OC(=O)C7=CN=CC=C7.Cl	LYSPLNOMQZTGCM-IOZAQTAYSA-N	Yes	NA	531.156	0
5281173	Haemanthamine			C17H19NO4	COC1CC2C3(C=C1)C(CN2CC4=CC5=C(C=C34)OCO5)O	YGPRSGKVLATIHT-BEMMVCDISA-N	No	1.3	301.131	0
5369129	kavain			C14H14O3	COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2	XEAQIWGXBXCYFX-BQYQJAHWSA-N	No	2.5	230.094	0
5486550	Acetylcodeine			C20H23NO4	CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C	MFXFQKMUCYHPFQ-BKRJIHRRSA-N	No	1.7	341.163	0
5316093	Corydalmine			C20H23NO4	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC	DIHXHTWYVOYYDC-UHFFFAOYSA-N	No	2.9	341.163	0
5121662	OCTYL SULFATE			C8H17O4S-	CCCCCCCCOS(=O)(=O)[O-]	UZZYXUGECOQHPU-UHFFFAOYSA-M	No	2.5	209.085	-1
5358527	Deoxyelephantopin			C19H20O6	CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2	JMUOPRSXUVOHFE-OCWKYTTHSA-N	No	2.4	344.126	0
5377565	Pseudolaric acid B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-BBFYDTLNSA-N	No	2.3	432.178	0
5321913	Thalifendine chloride			C19H16ClNO4	COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O.[Cl-]	QKDAYMOWDPMRHC-UHFFFAOYSA-N	Yes	NA	357.077	0
5379033	Dehydrodiisoeugenol			C20H22O4	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC	ITDOFWOJEDZPCF-AATRIKPKSA-N	No	4.4	326.152	0
5459236	Breflate			C20H31NO5	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)OC(=O)CN(C)C	ZZWKZQDOSJAGGF-VRSYWUPDSA-N	No	2.7	365.22	0
5464032	Gluconasturtiin			C15H21NO9S2	C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O	CKIJIGYDFNXSET-OOMJLXHVSA-N	No	0.1	423.066	0
5315190	alpha-Spinasterol		HMDB0033873	C29H48O	CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	JZVFJDZBLUFKCA-CMDGGOBGSA-N	No	8.3	412.371	0
5380858	Costunolide			C15H20O2	CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C	HRYLQFBHBWLLLL-GRFSRWIASA-N	No	2.1	232.146	0
5460367	CHEBI:28469			C9H8N2O2	C1=CC=C2C(=C1)C(=NO)C=CN2O	KCGKBOFRVKLKOO-NTMALXAHSA-N	No	1.5	176.059	0
5487510	Cgp 52608	C15629		C8H12N4OS2	CNC(=S)NN=C1N(C(=O)CS1)CC=C	DDYJDIHOSRTMSE-FLIBITNWSA-N	No	1.1	244.045	0
5283345	trans-2-Decenal		HMDB0030999	C10H18O	CCCCCCCC=CC=O	MMFCJPPRCYDLLZ-CMDGGOBGSA-N	No	3.7	154.136	0
5289423	2S,4R-4-Methylglutamate			C6H12NO4+	CC(CC(C(=O)[OH2+])N)C(=O)O	KRKRAOXTGDJWNI-DMTCNVIQSA-O	No	-2.9	162.077	1
5366120	Morellic acid			C33H36O8	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6C4(O2)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)C	COVMVPHACFXMAX-LICLKQGHSA-N	No	5.4	560.241	0
5458241	27127-79-3			C42H66O18	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	GZVMBXDQUQRICT-QUHGHAODSA-N	No	-1.6	858.425	0
5470009	Cycloart-23-ene-3beta,25-diol			C30H50O2	CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	JSPGKOBNHWTKNT-CPGXJQKCSA-N	No	8	442.381	0
5282958	9,10-dihydroxy-12-octadecenoic acid			C18H34O4	CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O	XEBKSQSGNGRGDW-JXMROGBWSA-N	No	4.6	314.246	0
5377268	4-(Dimethylamino)chalcone			C17H17NO	CN(C)C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2	PDKPRWFMRVBCOB-JLHYYAGUSA-N	No	3.2	251.131	0
5067795	4-Nitrophenyl beta-D-cellopentaoside			C36H55NO28	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O	YXGBAQKCCMQLGH-UHFFFAOYSA-N	No	-9	949.291	0
5382853	midecamycin			C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	DMUAPQTXSSNEDD-KTNMPIKDSA-N	No	2.6	813.451	0
5467625	4'-Chloroaurone			C15H9ClO2	C1=CC=C2C(=C1)C(=O)C(=CC3=CC=C(C=C3)Cl)O2	JIWJNEVCSMZRGO-ZROIWOOFSA-N	No	4.2	256.029	0
5324707	3-PENTENENITRILE			C5H7N	CC=CCC#N	UVKXJAUUKPDDNW-NSCUHMNNSA-N	No	1	81.058	0
5386671	Pseudolaric acid-B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-LJABCXHMSA-N	No	2.3	432.178	0
5353620	Falcarinol		HMDB0039588	C17H24O	CCCCCCCC=CCC#CC#CC(C=C)O	UGJAEDFOKNAMQD-ZHACJKMWSA-N	No	5.5	244.183	0
5497146	Stercobilin			C33H46N4O6	CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C	TYOWQSLRVAUSMI-NPKPUNNESA-N	No	2.8	594.342	0
5462499	Pepsinostreptin	C11610		C33H61N5O9	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)C)O	QNPQJKICJQEMBY-DAOOESDTSA-N	No	2.8	671.447	0
5281518	fumagillin	C09668		C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-IJIYPQOHSA-N	No	4	458.23	0
5365543	Ethylidenenorbornene			C9H12	CC=C1CC2CC1C=C2	OJOWICOBYCXEKR-KRXBUXKQSA-N	No	2.2	120.094	0
5491458	FOX-988			C25H29NO5	CC(C)(C)C(=O)C1=CC=C(C=C1)C(=NOC)OC(=O)C2=CC=C(C=C2)C(=O)C(C)(C)C	YXIAKADBIZQTQI-XTCLZLMSSA-N	No	6	423.205	0
5284612	prednisolone valerate acetate	D03301		C28H38O7	CCCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)COC(=O)C	DGYSDXLCLKPUBR-SLPNHVECSA-N	No	4.3	486.262	0
5486194	Epiprogoitrin			C11H19NO10S2	C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O	MYHSVHWQEVDFQT-KBHNZSCUSA-N	No	-1.9	389.045	0
5281970	Glenvastatin	C11699		C27H26FNO3	CC(C)C1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)F)C=CC4CC(CC(=O)O4)O	LJIZUXQINHXGAO-ITWZMISCSA-N	No	5.2	431.19	0
5459105	Bullatacin			C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-TVIWBYDISA-N	No	9.7	622.481	0
5459919	13alpha-hydroxyspartein-2-one			C15H24N2O2	C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)O	JVYKIBAJVKEZSQ-RKQHYHRCSA-N	No	0.6	264.184	0
5487158	CHEMBL282583			C16H24N4O3	C1=CC=C(C=C1)CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O	FQRLGZIGRMSTAX-OLZOCXBDSA-N	No	-2.6	320.185	0
5152797	NCIOpen2_003255			C10H12N4OS	CC1CCC(O1)N2C=NC3=C2NC=NC3=S	NJBZWOFTQWSFOI-UHFFFAOYSA-N	No	0.4	236.073	0
5312149	209481-20-9			C20H22ClN3O3S2	CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4	LOCQRDBFWSXQQI-UHFFFAOYSA-N	No	4.2	451.079	0
5311026	BIM23268			C54H67N11O9S2	CC(C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)N)CC6=CC=CC=C6)O	JNMPZUZCPFIJGJ-OCZUONHDSA-N	No	2.8	1077.456	0
5351247	NSC166454			C30H40ClN4+	CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-]	IHLKQCODTQXANL-UHFFFAOYSA-O	Yes	NA	491.294	1
5458519	(+)-Ibogamine			C19H24N2	CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45	LRLCVRYKAFDXKU-HAELCTKSSA-N	No	3.9	280.194	0
5458626	Vescalagin			C41H26O26	C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	UDYKDZHZAKSYCO-OHJDNFKWSA-N	No	0.9	934.071	0
5315832	Isochlorogenic acid		HMDB0040690	C16H18O9	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	CWVRJTMFETXNAD-DUXPYHPUSA-N	No	-0.4	354.095	0
5487273	Trimu 5			C19H30N4O4	CC(C)CCNCC(=O)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N	QOGVSHVPIMZZRN-CJNGLKHVSA-N	No	1.1	378.227	0
5283542	manoalide			C25H36O5	CC1=C(C(CCC1)(C)C)CCC(=CCCC2=CCC(OC2O)C3=CC(=O)OC3O)C	FGJIDQWRRLDGDB-KREAIKSFSA-N	No	3.5	416.256	0
5458765	NSC339145			C20H30O2	CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O	NIKHGUQULKYIGE-MHHCCDILSA-N	No	5.4	302.225	0
5283763	(5Z,7E)-(1S,3R,23S,25R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,23,25,26-pentol			C27H44O5	CC(CC(CC(C)(CO)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	QDZSTMXTBPCCGE-CJJVECAQSA-N	No	2.9	448.319	0
5312975	8-hydroxy-5E,9Z,11Z,14Z-eicosatetraenoic acid			C20H32O3	CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O	NLUNAYAEIJYXRB-XXSSMXECSA-N	No	5.2	320.235	0
5487157	Arphamenine A hydrochloride			C16H25ClN4O3	C1=CC=C(C=C1)CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O.Cl	HMGUILIKOXYYFP-KZCZEQIWSA-N	Yes	NA	356.162	0
5385553	COSMOSIIN			C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O	KMOUJOKENFFTPU-UHFFFAOYSA-N	No	-0.1	432.106	0
5353928	136831-49-7			C14H8Cl2N2	C1=CC(=CN=C1)C(=CC2=CC(=CC(=C2)Cl)Cl)C#N	TYXIVBJQPBWBHO-QCDXTXTGSA-N	No	3.9	274.006	0
5319146	Annonin VI			C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-OKFJYEHJSA-N	No	9.7	622.481	0
5312776	14,15-Dihydroxy-5,8,10,12-eicosatetraenoic acid			C20H32O4	CCCCCC(C(C=CC=CC=CCC=CCCCC(=O)O)O)O	RFCYXKNVYQOCTM-CDZWCFJOSA-N	No	4.1	336.23	0
5357974	Borrelidin			C28H43NO6	CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C	OJCKRNPLOZHAOU-SLNPHPKOSA-N	No	5.6	489.309	0
5489385	(Asparaginyl-alanyl-asparaginyl-proline)3			C48H74N18O19	CC(C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)N2CCCC2C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)N3CCCC3C(=O)O)NC(=O)C(CC(=O)N)N	TWLQEIBUXHHZPI-UPPQRMANSA-N	No	-14	1206.538	0
5486700	UNII-LAL7R1U4BO			C31H31F3N8O8S2	CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)OCC4=C(N5C(C(C5=O)NC(=O)C(=NOC)C6=CSC(=N6)N)SC4)C(=O)O)CCF)F	IKYGJSBKPPIKJK-JDKVAZDPSA-N	No	-1.5	764.166	0
5312798	(R)-3-Hydroxydecanoic acid		HMDB0010725	C10H20O3	CCCCCCCC(CC(=O)O)O	FYSSBMZUBSBFJL-SECBINFHSA-N	No	2.5	188.141	0
5231208	Carbazate			CH3N2O2-	C(=O)(NN)[O-]	OWIUPIRUAQMTTK-UHFFFAOYSA-M	No	-2.8	75.019	-1
5282210	tripamide			C16H20ClN3O3S	C1CC2CC1C3C2CN(C3)NC(=O)C4=CC(=C(C=C4)Cl)S(=O)(=O)N	UHLOVGKIEARANS-NIFPGPBJSA-N	No	2.6	369.091	0
5488855	Mce(6) disodium salt			C36H44N6O5	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)NCCN)C)C)CC)C	MMRWZOAXVYLIMG-CVDCTZTESA-N	No	1.2	640.337	0
5353546	Cucurbitacin D		HMDB0034695	C30H44O7	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C	SRPHMISUTWFFKJ-VAWYXSNFSA-N	No	2.1	516.309	0
5324277	Butanal oxime			C4H9NO	CCCC=NO	KGGVGTQEGGOZRN-PLNGDYQASA-N	No	0.8	87.068	0
5486460	Stercobilin			C33H46N4O6	CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C	TYOWQSLRVAUSMI-FDVSRXAVSA-N	No	2.8	594.342	0
5310954	AR-C67085			C14H22Cl2N5O12P3S	CCCSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O	ZLIAJZQKKBOFJR-WOUKDFQISA-N	No	-2.9	646.958	0
5469437	Physalin H			C28H31ClO10	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)Cl)O)OCC2C(=O)O3)C	YNEPXUIPALKHAU-NJEWDQLDSA-N	No	0.4	562.161	0
5317303	Evocarpine	C16956		C23H33NO	CCCCC=CCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C	HWFYWIVOYBPLQU-SREVYHEPSA-N	No	7.3	339.256	0
5463010	DASPI			C16H19IN2	C[N+]1=CC=CC=C1C=CC2=CC=C(C=C2)N(C)C.[I-]	XPOIQAIBZGSIDD-UHFFFAOYSA-M	Yes	NA	366.059	0
5487455	Ici 181037			C24H34N2O4	CC(C(C1=CC=CC=C1OCC(=O)N)(C2=C(C=CC(=C2)C(C)(C)C)OC)O)N(C)C	DLGGQRFVOGBFAX-VOIUYBSRSA-N	No	3.6	414.252	0
5320834	Quercetin 3-gentiobioside			C27H30O17	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O	FDRQPMVGJOQVTL-DEFKTLOSSA-N	No	-1.8	626.148	0
5460011	(9R)-cinchonan-6',9-diol			C19H22N2O2	C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O	VJFMSYZSFUWQPZ-MBZVMHRFSA-N	No	2.6	310.168	0
5281825	Himbacine	C10598		C22H35NO2	CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C	FMPNFDSPHNUFOS-YKCJDCANSA-N	No	5	345.267	0
5390098	Chaetocin			C30H28N6O6S4	CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C	PZPPOCZWRGNKIR-FGOAFJLYSA-N	No	2	696.095	0
5458420	CYCLOCHLOROTINE			C24H31Cl2N5O7	CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO	PMBVHCCVEPYDSN-WSVRAQSBSA-N	No	0.2	571.16	0
5312148	SB-258719			C18H30N2O2S	CC1CCN(CC1)CCC(C)N(C)S(=O)(=O)C2=CC=CC(=C2)C	AGVNHDNTFYHZNL-QGZVFWFLSA-N	No	3.5	338.203	0
5364216	SPARSOMYCIN			C13H19N3O5S2	CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC	XKLZIVIOZDNKEQ-ONEGZZNKSA-N	No	-1.7	361.077	0
5460636	Hypoiodite			IO-	[O-]I	AAUNBWYUJICUKP-UHFFFAOYSA-N	No	0.3	142.899	-1
5311440	AC1NSKN3			C34H40N4O5	CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)NC(=O)NCCCN3CCC4(CC3)C=CC5=CC=CC=C45)C(=O)OC	HXMWYIFYHIDRCB-UHFFFAOYSA-N	No	4.7	584.3	0
5316704	Senkyunolide H			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-WTKPLQERSA-N	No	0.5	224.105	0
5496409	BW-348U87			C15H15ClN6S2	CC(=NNC(=S)NNC(=S)NC1=CC=CC=C1Cl)C2=CC=CC=N2	YYLKOELWSMRYHV-GRSHGNNSSA-N	No	3.3	378.049	0
5255791	Digoxigenin bisdigitoxoside		HMDB0060818	C35H54O11	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C(C3)CCC5C4CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)C)O)O	NTSBMKIZRSBFTA-UHFFFAOYSA-N	No	1.2	650.367	0
5317309	Falcarindiol		HMDB0033941	C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-UVTDQMKNSA-N	No	4.4	260.178	0
5468480	Manzamine A			C36H44N4O	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78	FUCSLKWLLSEMDQ-SLKXIYNCSA-N	No	5.7	548.352	0
5487423	CI 992			C33H52N6O7S2	CC(C)CC(C(C(CC1CCCCC1)NC(CC2=CSC(=N2)N)C(=O)NC(=O)C(CC3=CC=CC=C3)NS(=O)(=O)N4CCOCC4)O)O	IYMYORIPWWCOOB-VFFRCKCKSA-N	No	3.9	708.334	0
5491924	Valyl-phenylalanyl-lysine chloromethyl ketone			C21H33ClN4O3	CC(C)C(C(=O)NC(=O)C(CC1=CC=CC=C1)NC(CCCCN)C(=O)CCl)N	RGFUBDSAHDNATK-JENIJYKNSA-N	No	1.9	424.224	0
5458358	BRUCEANTIN			C28H36O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O	IRQXZTBHNKVIRL-HRXYXBELSA-N	No	1.7	548.226	0
5458664	LASIOCARPINE			C21H33NO7	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O	QHOZSLCIKHUPSU-SVQULCFASA-N	No	0.5	411.226	0
5484221	Bromolasalocid			C34H53BrO8	CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C=C(C(=C3C(=O)O)O)C)Br)O	RSSZDVNBQCABNN-DQBJLQAUSA-N	No	7.1	668.292	0
5315244	UNII-39519L80TD			C19H26O12	COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O	VHUNCYDAXJGCLO-AHMNSWSSSA-N	No	-2.5	446.142	0
5283140	TXB3			C20H32O6	CCC=CCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O	OYPPJMLKAYYWHH-NXJDUNGTSA-N	No	1.9	368.22	0
5311427	SC46275			C25H36O5	CC(CC=CC1C(CC(=O)C1CCC=CCCC(=O)OC)O)(C=CC2=CCCC2)O	ZZVPHCPLTZTOBC-ZNJGPPGCSA-N	No	2.8	416.256	0
5487163	CHEMBL281437			C16H24N4O4	C1=CC(=CC=C1CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O)O	RRJCLYMGCZJLBQ-YPMHNXCESA-N	No	-3	336.18	0
5459790	3-Oxalomalate			C6H3O8-3	C(C(C(=O)[O-])O)(C(=O)C(=O)[O-])C(=O)[O-]	YILAUJBAPQXZGM-UHFFFAOYSA-K	No	0.3	202.983	-3
5384666	Bryostatin 5			C44H66O17	CC(C)CC(=O)OC1CC2CC(CC(=O)OC(CC3CC(=CC(=O)OC)C(C(O3)(C(C=CC4CC(=CC(=O)OC)CC(O4)CC(C1(C)C)(O2)O)(C)C)O)OC(=O)C)C(C)O)O	JEHAMBABWZFXRB-YTTPNPLUSA-N	No	2.8	866.43	0
5353889	Phomopsin A		HMDB0030447	C36H45ClN6O12	CCC(=C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN1C(=O)C2C(OC3=C(C(=CC(=C3)C(C(C(=O)NC(C(=O)N2)C(=C)C)NC)O)Cl)O)(C)CC)C	FAFRRYBYQKPKSY-LTHPOZSPSA-N	No	0.3	788.278	0
5459146	NSC627645			C17H26O11	CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C	CAFTUQNGDROXEZ-CDZVNVNZSA-N	No	-2.7	406.148	0
5385589	Eleostearic acid			C18H30O2	CCCCC=CC=CC=CCCCCCCCC(=O)O	CUXYLFPMQMFGPL-WJTNUVGISA-N	No	6.4	278.225	0
5311274	MEN10627			C38H48N8O7S	CC(C)CC1C(=O)NC(C(=O)NC2CC(=O)NCC(C(=O)N1)NC(=O)C(NC(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CCSC	CFDNUNSOUUFTQO-JYMVZIKVSA-N	No	2	760.337	0
5284381	DIBROMOMANNITOL			C6H12Br2O4	C(C(C(C(C(CBr)O)O)O)O)Br	VFKZTMPDYBFSTM-UNTFVMJOSA-N	No	-0.3	307.908	0
5351710	NSC23925			C22H25ClN2O2	COC1=CC=C(C=C1)C2=[NH+]C3=CC=CC=C3C(=C2)C(C4CCCCN4)O.[Cl-]	XDCQPCFYXQGEGY-UHFFFAOYSA-N	Yes	NA	384.16	0
5386599	116173-27-4			C8H18N8	CCC(=NN=C(N)N)C(=NN=C(N)N)CC	HXWLLFLQUZOBFF-GFIWHYBVSA-N	No	-1.3	226.165	0
5459046	NSC606985			C22H20ClN3O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C[NH3+].[Cl-]	DPGPIFODEPGGKB-UHFFFAOYSA-N	Yes	NA	441.109	0
5468843	Saponaceolide B			C30H46O6	CC1(C(CCC(=C)C1CC=C2CCOC2=O)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3)C	SCWVCRCOVNDPJB-REYSLUJISA-N	No	5	502.329	0
5487162	Arphamenine B			C16H25ClN4O4	C1=CC(=CC=C1CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O)O.Cl	JBDPEPZHJGYZFT-YLAFAASESA-N	Yes	NA	372.156	0
5487503	Glutaryl-alanyl-alanyl-phenylalanyl-amidomethylcoumarin			C30H34N4O8	CC1=CC(=O)OC2=C1C=CC(=C2)NC(CC3=CC=CC=C3)C(=O)NC(=O)C(C)NC(=O)C(C)NC(=O)CCCC(=O)O	RVULACOTIZBPNQ-YDHSSHFGSA-N	No	2.2	578.238	0
5282140	Pimilprost	D01188		C23H40O5	CCCCC(C)CC(C=CC1C2CC(CC2CC1O)CCOCC(=O)OC)O	SLDLSMFNGFIPNI-RXYUHBJGSA-N	No	4.7	396.288	0
5355259	LASIOCARPINE			C21H33NO7	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O	QHOZSLCIKHUPSU-UHLCJWRDSA-N	No	0.5	411.226	0
5326171	AC1NRZZM			C16H23NO	CC=CC#CCCC=CC=CC(=O)NCC(C)C	NFFPFDVUIWBNTI-GBEDUDKYSA-N	No	4	245.178	0
5351501	Himbacine			C22H35NO2	CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C	FMPNFDSPHNUFOS-VAWYXSNFSA-N	No	5	345.267	0
5243215	Deoxycalyciphylline B			C22H31NO2	CC1CN2C3C(CCC4C3=CCC4)C5(C6(C2C1CC6)CCC(=O)O5)C	NGQSEZXJVMCXSC-UHFFFAOYSA-N	No	3.5	341.235	0
5324278	Butanal oxime			C4H9NO	CCCC=NO	KGGVGTQEGGOZRN-SNAWJCMRSA-N	No	0.8	87.068	0
5487089	101041-95-6			C11H13ClN2O3S	COC1=C(C=C2C(=C1)C=C(S2)C(=NO)N)OC.Cl	DVWBMWJOYIFITF-UHFFFAOYSA-N	Yes	NA	288.034	0
5352033	Debromoaplysiatoxin			C32H48O10	CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C	REAZZDPREXHWNV-HJUJCDCNSA-N	No	4.2	592.325	0
5486855	Batridene			C38H34N4O12	CC1=C(C(=C2C(=C1)C(=C(C(=C2C=C3C(=O)NC(=O)NC3=O)O)O)C(C)C)O)C4=C(C=C5C(=C4O)C(=C(C(=C5C(C)C)O)O)C=C6C(=O)NC(=O)NC6=O)C	IIRJCUDCUZICFH-UHFFFAOYSA-N	No	5	738.217	0
5377450	Enhydrin			C23H28O10	CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C	VCBNPTWPJQLHQN-MDWZMJQESA-N	No	1.4	464.168	0
5369749	Gniditrin			C37H42O10	CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	NEIGQRKMHFDLTK-JXXNAEBBSA-N	No	4.2	646.278	0
5312441	cis-13-Octadecenoic acid		"HMDB0041480;HMDB0062218"	C18H34O2	CCCCC=CCCCCCCCCCCCC(=O)O	BDLLSHRIFPDGQB-WAYWQWQTSA-N	No	7.2	282.256	0
5283208	Trioxilin A3	C14809	HMDB0001977	C20H34O5	CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)O)O)O)O	WPLPEZUSILBTGP-CIQDQOFUSA-N	No	3.1	354.241	0
5287708	Aspartate semialdehyde			C4H7NO3	C(C=O)C(C(=O)[O-])[NH3+]	HOSWPDPVFBCLSY-VKHMYHEASA-N	No	-3.3	117.043	0
5287819	UNII-8ZD3I5M2HF			C63H113N11O12	CC=CCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C)O	ZNVBEWJRWHNZMK-SYOLRUPNSA-N	No	8	1215.857	0
5280500	2-maleylacetate	C02222	HMDB0060348	C6H6O5	C(C(=O)C=CC(=O)O)C(=O)O	SOXXPQLIZIPMIZ-UPHRSURJSA-N	No	-0.6	158.022	0
5488192	CHEMBL151663			C39H48N4O5	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CC6=CC=CC=C6O5	AOMZDQMIOCTPQP-CFSTZTOESA-N	No	4.3	652.362	0
5488907	Pseudomorphine			C34H36N2O6	CN1CCC23C4C1CC5=C2C(=C(C(=C5)C6=CC7=C8C(=C6O)OC9C81CCN(C(C7)C1C=CC9O)C)O)OC3C(C=C4)O	FOJYFDFNGPRXDR-SQILNHJXSA-N	No	2.8	568.257	0
5492025	Msaapvamc			C31H41N5O9	CC1=CC(=O)OC2=C1C=CC(=C2)NC(C(C)C)C(=O)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC	NHMQNKPYBPDCAY-NFHWZJRKSA-N	No	1.6	627.29	0
5459818	Vindoline			C25H32N2O6	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-IYJDUVQVSA-N	No	1.3	456.226	0
5317799	Gomisin D	C17816		C28H34O10	CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1(C)O)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3	VLLFEMVDMFTBHG-KMIFWYFFSA-N	No	3.5	530.215	0
5358902	04/05/2459			C6H8O4	CCOC(=O)C=CC(=O)O	XLYMOEINVGRTEX-ONEGZZNKSA-N	No	0.2	144.042	0
5287587	(S)-2-Amino-5-hydroxypentanoic acid			C5H11NO3	C(CC(C(=O)O)N)CO	CZWARROQQFCFJB-BYPYZUCNSA-N	No	-4.2	133.074	0
5390854	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-QJICHLCESA-N	No	1.8	322.168	0
5225092	Westcort			C26H38O6	CCCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	FZCHYNWYXKICIO-UHFFFAOYSA-N	No	3.8	446.267	0
5365286	Methomyl oxime			C3H7NOS	CC(=NO)SC	TYEVWCPZVQACAE-ONEGZZNKSA-N	No	0.9	105.025	0
5311226	Afp 07			C20H30F2O5	CCCCCC(C=CC1C(CC2C1C(C(=CCCCC(=O)O)O2)(F)F)O)O	ILUYAOVLMOPQAI-BFOOZVJSSA-N	No	3.1	388.206	0
5487417	AC1NUPGL			C31H50N4O9S	CC(C)CC(C(C(CC1CCCCC1)NC(C(=O)NC(=O)C(CC2=CC=CC=C2)NS(=O)(=O)N3CCOCC3)C(=O)OC)O)O	KVWIDDBNLMCWAT-QSKQZBQPSA-N	No	3.3	654.33	0
5311121	W-54011			C30H37ClN2O2	CC(C)C1=CC=C(C=C1)N(CC2=CC=C(C=C2)N(C)C)C(=O)C3CCCC4=C3C=C(C=C4)OC.Cl	UKBJWRMNGCDKNL-UHFFFAOYSA-N	Yes	NA	492.254	0
5486841	Ti-Bzac-Cl2			C20H18Cl2O4Ti	CC(=O)C=C(C1=CC=CC=C1)[O-].CC(=O)C=C(C1=CC=CC=C1)[O-].[Cl-].[Cl-].[Ti+4]	YLQPQLYVHPRJKH-FHPZIRFBSA-J	Yes	NA	440.006	0
5282819	beta-calendic acid			C18H30O2	CCCCCC=CC=CC=CCCCCCCC(=O)O	DQGMPXYVZZCNDQ-OBWVEWQSSA-N	No	6.7	278.225	0
5360617	20228-27-7			C12H14N2O4	CCOC1=CC=CC=C1C(=O)NN=C(C)C(=O)O	ACONNXZOJIHEHN-JYRVWZFOSA-N	No	2	250.095	0
5311422	SB 200646 hydrochloride			C15H15ClN4O	CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3.Cl	IGRYPUQJEDJLHC-UHFFFAOYSA-N	Yes	NA	302.093	0
5468216	RG-13022			C16H14N2O2	COC1=C(C=C(C=C1)C=C(C#N)C2=CN=CC=C2)OC	DBGZNJVTHYFQJI-RIYZIHGNSA-N	No	2.6	266.106	0
5312549	11-Docosenoic acid			C22H42O2	CCCCCCCCCCC=CCCCCCCCCCC(=O)O	KJDZDTDNIULJBE-VAWYXSNFSA-N	No	8.7	338.318	0
5284521	butropium bromide			C28H38BrNO4	CCCCOC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	JABDOYKGZCPHPX-UHFFFAOYSA-M	Yes	NA	531.198	0
5008862	Val-glu-pro-ile-pro-tyr			C35H52N6O10	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C3CCCN3C(=O)C(CCC(=O)O)NC(=O)C(C(C)C)N	ZQOILFFBJUNGRA-UHFFFAOYSA-N	No	-0.6	716.374	0
5281256	Isobutrin	C08649		C27H32O15	C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	XOTWNDIAAITUKR-KUUXHJTOSA-N	No	-0.8	596.174	0
5283979	3beta,12alpha-Dihydroxychol-5-en-24-oic Acid			C24H38O4	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C	BSNCZSKCISVTHY-DNMQWNDWSA-N	No	4.1	390.277	0
5015264	Vincosamide			C26H30N2O8	C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4	LBRPLJCNRZUXLS-UHFFFAOYSA-N	No	0.4	498.2	0
5492363	N-Acetylphenylalanyl-3-thiaphenylalanine			C19H20N2O4S	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(=O)O)SC2=CC=CC=C2	ZIRMREOJJGMRIJ-WMZOPIPTSA-N	No	2.8	372.114	0
5468506	Concanamycin B			C45H73NO14	CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)O)C)C)OC)O)O)OC3CC(C(C(O3)C)OC(=O)N)O)C	AQXXGIBOZQZSAT-PJGWWKFTSA-N	No	5.6	851.503	0
5281665	Isoscutellarein	C10097	HMDB0130166	C15H10O6	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O	NXHQVROAKYDSNW-UHFFFAOYSA-N	No	1.4	286.048	0
5353927	MLS000028698			C16H14N2O2	COC1=C(C=C(C=C1)C=C(C#N)C2=CN=CC=C2)OC	DBGZNJVTHYFQJI-ZSOIEALJSA-N	No	2.6	266.106	0
5281897	Soraphen A			C29H44O8	CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC	WPMGNXPRKGXGBO-OFQQMTDKSA-N	No	3.5	520.304	0
5742975	AC1NX3Z1			C33H42N4O7	CC1C(C(=NC=N1)C)OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	JUUOUAPRMAXXRH-QJIYMPJTSA-N	No	2.9	606.305	0
5742982	AC1NX3ZF			C35H43N3O7	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)N	LIEAABKDYARSSL-SPRQWYLLSA-N	No	4.9	617.31	0
5748353	D-pantothenic acid			C9H17NO5	CC(C)(CO)C(C(=O)NCCC(=O)O)O	GHOKWGTUZJEAQD-SSDOTTSWSA-N	No	-1.1	219.111	0
5748594	quercetin 3'-O-glucoside			C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	YLWQTYZKYGNKPI-CXWQUDHASA-N	No	0.4	464.095	0
5742989	AC1NX3ZT			C36H45N3O9S	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)NS(=O)(=O)C	GEGHECUDHJTLON-OXLPLZQXSA-N	No	4.5	695.288	0
5702665	AC1NWBQU			C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O	XTWYTFMLZFPYCI-FCIPNVEPSA-N	No	-4.6	427.029	0
5742984	AC1NX3ZJ			C35H43N3O7	CC1=C(C(=C(C=C1)N)C)OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	PRZSPFGGXYVOJR-HFGISODCSA-N	No	4.9	617.31	0
5742991	AC1NX3ZX			C36H45N3O7	CC1=CC(=C(C(=C1N)C)OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C	OGLVKFHEABFDBP-NMERYZKTSA-N	No	5.3	631.326	0
5742998	AC1NX40B			C35H41N3O9	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)[N+](=O)[O-]	JINKISLXVHISGQ-LMNGKBAYSA-N	No	5.4	647.284	0
5743000	AC1NX40F			C37H45N3O8	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)C(=O)NC	WQDKKQBPJGPFNH-LUIGKRHASA-N	No	4.8	659.321	0
5771541	NSC-25141			C28H33ClN2	CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	MOYGZHXDRJNJEP-HHHXNRCGSA-N	No	7.1	432.233	0
5720109	N'-(1-phenylhexylidene)isonicotinohydrazide			C18H21N3O	CCCCCC(=NNC(=O)C1=CC=NC=C1)C2=CC=CC=C2	SXFGWRXAAZVEHZ-JZJYNLBNSA-N	No	3.9	295.168	0
5932355	Ethyl acetoacetate isonicotinoylhydrazone			C12H15N3O3	CCOC(=O)CC(=NNC(=O)C1=CC=NC=C1)C	KQYAFKZHQIMQMF-ZROIWOOFSA-N	No	0.7	249.111	0
5702546	Resiniferatoxin			C37H40O9	CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	DSDNAKHZNJAGHN-MXTYGGKSSA-N	No	4.5	628.267	0
5706479	(S)-Methyl 2,5-diamino-5-oxopentanoate			C6H12N2O3	COC(=O)C(CCC(=O)N)N	GBDRMPRTNVKBAD-BYPYZUCNSA-N	No	-0.5	160.085	0
5742999	AC1NX40D			C36H43N3O8	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)C(=O)N	AYWGHSNBZDBKLH-NMERYZKTSA-N	No	4.4	645.305	0
5743001	AC1NX40H			C38H47N3O8	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)C(=O)N(C)C	JVDFUPMBQCRDJZ-BWMGFZASSA-N	No	5	673.336	0
5749181	Glyoxal di-isonicotinoylhydrazone			C14H12N6O2	C1=CN=CC=C1C(=O)NN=CC=NNC(=O)C2=CC=NC=C2	XHXCXDVWEDOXEB-BEQMOXJMSA-N	No	0.4	296.102	0
5742645	Pneumocandin B0			C50H80N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O	DQXPFAADCTZLNL-ZESADUFFSA-N	No	0.5	1064.564	0
5742972	AC1NX3YV			C35H42N2O8	CC1=C(C(=CC=C1)CO)OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	JKQCAXIOSJLOAB-SPRQWYLLSA-N	No	4.3	618.294	0
5930529	AC1NZD54			C21H23NO2	COC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3CCCCC3	RSELXVHXFRLHNS-VGOFMYFVSA-N	No	4.6	321.173	0
5742974	AC1NX3YZ			C34H41N3O7	CC1=C(C(=NC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	XXLDFDUIHGJBJI-FXPBITCFSA-N	No	4.5	603.294	0
5742981	AC1NX3ZD			C35H43N3O7	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)N	LIEAABKDYARSSL-RCQDLBDYSA-N	No	4.9	617.31	0
5702105	Polymyxin B sulfate			C56H100N16O17S	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O.OS(=O)(=O)O	HFMDLUQUEXNBOP-UHFFFAOYSA-N	Yes	NA	1300.717	0
5742976	AC1NX3Z3			C35H43N3O6	CC1=C(C(=CC=C1)C)NCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	UGRJYHCGADMBPB-SPRQWYLLSA-N	No	5.6	601.315	0
5742990	AC1NX3ZV			C36H44N2O7	CC1=CC(=C(C(=C1)C)OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C	LWCAUTOYSFMIRQ-ZXUQFUFLSA-N	No	5.9	616.315	0
5748165	AC1NX8JY			C21H29N7O16P3S+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=S)N	OJNFDOAQUXJWED-XCSFTKGKSA-O	No	-6.4	760.06	1
5742673	cefotaxime	"C06885;D07647"	HMDB0014636	C16H17N5O7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	GPRBEKHLDVQUJE-QSWIMTSFSA-N	No	-1.4	455.057	0
5742983	AC1NX3ZH			C35H43N3O7	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)N	LIEAABKDYARSSL-CQOCTDBTSA-N	No	4.9	617.31	0
5960945	AC1NZG0X			C21H23NO4	COC1=C(C=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3CCOCC3)OC	SEYMCBVBOVTBKG-YCRREMRBSA-N	No	3.4	353.163	0
5742992	AC1NX3ZZ			C34H39Cl2N3O7	CC1=CC(=C(C(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)Cl)N)Cl	ZBVQBXSJEPNMKT-AMIJGYKOSA-N	No	5.8	671.217	0
5706552	(S)-pyrrolidine-2-carbonitrile			C5H8N2	C1CC(NC1)C#N	ALSCEGDXFJIYES-YFKPBYRVSA-N	No	0.1	96.069	0
5906158	(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one			C21H19NO3	COC1=C(C=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C=CC=C3)OC	VGLAZJDFNNGORL-VZUCSPMQSA-N	No	4	333.136	0
5742980	AC1NX3ZB			C35H43N3O7S	CC1=CC(=CC(=C1S(=O)CC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)N	QLAHSWUJYMSLIK-UFZAGWHOSA-N	No	4.1	649.282	0
5742994	AC1NX403			C36H42N4O8	CC1=CC2=C(C(=C1OCC(=O)NC(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OC5COC6C5CCO6)O)C)NC(=O)N2	OIDYREYLQUGGIX-SUIWOIIRSA-N	No	4.2	658.3	0
5742977	AC1NX3Z5			C36H45N3O6	CC1=C(C(=CC=C1)C)N(C)CC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	FTXYCWMJEMWJLE-ZXUQFUFLSA-N	No	5.7	615.331	0
5742996	AC1NX407			C41H53N3O9	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)OCCN6CCOCC6	BYTZBKNKZPDFHC-OOOWAVGOSA-N	No	5.2	731.378	0
5742979	AC1NX3Z9			C35H43N3O8S	CC1=CC(=CC(=C1S(=O)(=O)CC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)N	YMSAOHMKFPUFAI-SPRQWYLLSA-N	No	4.2	665.277	0
5742993	AC1NX401			C35H44N4O7	CC1=CC(=C(C(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)N)N	ZTWHXUIUOWXEOD-WOOHDGESSA-N	No	4.2	632.321	0
5879763	4-Hydroxycordoin			C20H20O4	CC(=CCOC1=CC(=C(C=C1)C(=O)C=CC2=CC=C(C=C2)O)O)C	SFXYAAFUXNWNQF-BJMVGYQFSA-N	No	5	324.136	0
5715188	MLS000554833			C15H16N4O3	CC(C)(C)C(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])N2C=NC=N2	VKSOIYNNOFGGES-JYRVWZFOSA-N	No	3.2	300.122	0
5702040	125-70-2			C18H25NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC	MKXZASYAUGDDCJ-SZMVWBNQSA-N	No	3.4	271.194	0
5742995	AC1NX405			C36H41N3O9	CC1=CC2=C(C(=C1OCC(=O)NC(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OC5COC6C5CCO6)O)C)NC(=O)O2	YQELFTNZNPDQJI-MXROTOAESA-N	No	4.8	659.284	0
5742681	Amikacin & Ciprofloxacin & Imipenem			C51H78FN11O20S	CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	BQMJZJFNMCZAPD-YLLNIHJDSA-N	Yes	NA	1215.513	0
5742978	AC1NX3Z7			C35H43N3O6S	CC1=CC(=CC(=C1SCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)N	FKIYYMDJPJWJPG-SPRQWYLLSA-N	No	5.4	633.287	0
5752845	Acetophenoneisonicotinoylhydrazone			C14H13N3O	CC(=NNC(=O)C1=CC=NC=C1)C2=CC=CC=C2	KBNUSICRUXGHRJ-LFIBNONCSA-N	No	2	239.106	0
5742968	AC1NX3YN			C35H42N2O7	CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	QNMCBWIGCQHDEC-SPRQWYLLSA-N	No	5.6	602.299	0
5742987	AC1NX3ZP			C36H45N3O7	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)NC	BWOWQEAUUIMYRL-SYGDRHLJSA-N	No	5.6	631.326	0
5743003	AC1NX40L			C38H45N3O9	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)N6COCC6=O	NVDDHABORSTGIU-ZFCGJYFWSA-N	No	4.7	687.316	0
5742970	AC1NX3YR			C33H38N2O7	C1COC2C1C(CO2)OC(=O)NC(CC3=CC=CC=C3)C(CC(CC4=CC=CC=C4)NC(=O)COC5=CC=CC=C5)O	PUZGZFDZPYTBGL-CCWZFZQHSA-N	No	4.8	574.268	0
5743035	3,4-dioctylphthalic Acid			C24H38O4	CCCCCCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CCCCCCCC	GENYBPRYOMJDAG-UHFFFAOYSA-N	No	9.1	390.277	0
5745206	UNII-Q70OH404HR			C35H37N3O2	CC1=CC(=NC2=C1C3=CC=CC=C3N2CC4=CC(=CC=C4)C(C5CCCC5)C(=O)NC(CO)C6=CC=CC=C6)C	AMNXBQPRODZJQR-DITALETJSA-N	No	7.3	531.289	0
5742986	AC1NX3ZN			C35H42N2O8	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)O	XZVBEGIRGWKXPD-OMIJEVHZSA-N	No	5.2	618.294	0
5742988	AC1NX3ZR			C37H47N3O7	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)N(C)C	SQKRZWTZLGTQDP-JWHHKGEOSA-N	No	5.7	645.341	0
5742969	AC1NX3YP			C35H42N2O7	CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	GRHZLQBPAJAHDM-SPRQWYLLSA-N	No	5.6	602.299	0
5743002	AC1NX40J			C38H46N2O9	CCOC(=O)C1=CC(=C(C(=C1)C)OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C	DRUWVHOYAHZYSW-BWMGFZASSA-N	No	5.8	674.32	0
5742971	AC1NX3YT			C34H40N2O7	CC1=CC=CC=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	BPVVTLJLPXETAY-VGOIEHPVSA-N	No	5.2	588.284	0
5742997	AC1NX409			C35H41FN2O7	CC1=CC(=CC(=C1OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O)C)F	NMIKCQGEILAGOO-SPRQWYLLSA-N	No	5.7	620.29	0
5742973	AC1NX3YX			C35H42N2O8	CC1=C(C(=CC=C1)OC)OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	IYSOVKLQALWEEW-QBFSBXGKSA-N	No	5.2	618.294	0
5743004	AC1NX40N			C35H40N4O7S	CC1=CC2=C(C(=C1OCC(=O)NC(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OC5COC6C5CCO6)O)C)N=NS2	HSYGCCCWCQZLJY-AZZSLAJNSA-N	No	5.5	660.262	0
5742985	AC1NX3ZL			C35H42N2O8	CC1=C(C(=C(C=C1)O)C)OCC(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC4COC5C4CCO5)O	MQXKNWHJXKRIGF-ZVOHVGGBSA-N	No	5.2	618.294	0
5702049	Adrenaline bitartrate			C13H19NO9	CNCC(C1=CC(=C(C=C1)O)O)O.C(C(C(=O)O)O)(C(=O)O)O	YLXIPWWIOISBDD-SBSPUUFOSA-N	Yes	NA	333.106	0
5771695	NSC-527017			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-YNJCIMNZSA-N	No	0	923.488	0
5836499	14930-96-2			C29H37NO5	CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	GBOGMAARMMDZGR-CBKGHXGGSA-N	No	3.4	479.267	0
5746414	DL-threo-Dihydrosphingosine			C18H39NO2	CCCCCCCCCCCCCCCC(C(CO)N)O	OTKJDMGTUTTYMP-QZTJIDSGSA-N	No	5.8	301.298	0
5702091	NEOMYCIN SULFATE			C23H48N6O17S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	OIXVKQDWLFHVGR-QHGNSZIBSA-N	Yes	NA	712.28	0
5702014	BROMOCRIPTINE MESYLATE			C33H44BrN5O8S	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O	NOJMTMIRQRDZMT-NBKIJBDLSA-N	Yes	NA	749.209	0
5702077	ketoconazole			C26H28Cl2N4O4	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	XMAYWYJOQHXEEK-NASUQTAISA-N	No	4.3	530.149	0
5702078	Lincomycin hydrochloride			C18H35ClN2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.Cl	POUMFISTNHIPTI-WQOWNZQJSA-N	Yes	NA	442.19	0
5702096	norgestrel			C21H28O2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	WWYNJERNGUHSAO-RYHLCRTJSA-N	No	3.3	312.209	0
5748168	1,8-Bis(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one digallate			C43H32O20	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4OC(=O)C5=CC(=C(C(=C5)O)O)O)O)C6C(CC7=C(C=C(C=C7O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O	TUJOKWPTOVJHLY-JBJHRQGLSA-N	No	1.5	868.149	0
5702287	enoxolone			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-VOPRYAMFSA-N	No	6.4	470.34	0
5748152	(R)-(6-Methoxyquinolin-4-yl)((1R,2R,4R,5S)-5-vinylquinuclidin-2-yl)methanol			C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	LOUPRKONTZGTKE-UYVJDWJCSA-N	No	2.9	324.184	0
5771706	Flavopiridol			C21H20ClNO5	CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O	BIIVYFLTOXDAOV-SJKOYZFVSA-N	No	3.3	401.103	0
5702117	SPARTEINE SULFATE			C15H28N2O4S	C1CCN2CC3CC(C2C1)CN4C3CCCC4.OS(=O)(=O)O	FCEHFCFHANDXMB-LZMJSSQSSA-N	Yes	NA	332.177	0
5701999	hesperidin			C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-UZRWAPQLSA-N	No	-1.1	610.19	0
5938194	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-DYFDTRMFSA-N	No	5.6	1029.602	0
5896995	Cefatriaxone			C18H18N8O7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	VAAUVRVFOQPIGI-GYRAYZOKSA-N	No	-1.3	554.046	0
5702148	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-NECQTEFJSA-N	No	2.5	430.236	0
5702025	Clindamycin hydrochloride			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-SVLAMSDMSA-N	Yes	NA	460.157	0
5912039	Huperzine A			C15H18N2O	CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3	ZRJBHWIHUMBLCN-QDEBKDIKSA-N	No	0	242.142	0
5748657	Salinomycin sodium salt			C42H70NaO11+	CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)O.[Na+]	YPZYGIQXBGHDBH-UZHRAPRISA-N	Yes	NA	773.482	1
5702774	SITS			C17H12N2Na2O7S3	CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	NPAWAMRXPHRVQY-WTVBWJGASA-L	Yes	NA	497.96	0
5702094	Norethindrone acetate			C22H28O3	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C	IMONTRJLAWHYGT-FJMAIUEKSA-N	No	3.5	340.204	0
5702099	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-VNGPISPUSA-N	No	-0.2	925.503	0
5702183	cefsulodin sodium			C22H19N4NaO8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]	REACMANCWHKJSM-UHFFFAOYSA-M	Yes	NA	554.054	0
5702045	dihydrotachysterol			C28H46O	CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O	ILYCWAKSDCYMBB-BHPHZGNISA-N	No	7.7	398.355	0
5702120	Streptomycin sulfate			C21H39N7O12	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O	UCSJYZPVAKXKNQ-HUOHZKRVSA-N	No	-8	581.266	0
5702163	Puromycin hydrochloride			C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl	MKSVFGKWZLUTTO-GTVUAWMESA-N	Yes	NA	543.176	0
5702044	Dihydrostreptomycin sulfate			C21H41N7O12	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O	ASXBYYWOLISCLQ-DAOCWCMRSA-N	No	-8.2	583.281	0
5941398	AC1NZSYZ			C23H50N2O5P+	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)N)O	JLVSPVFPBBFMBE-ISLYRVAYSA-O	No	2.5	465.346	1
5702113	Scopolamine hydrobromide			C17H22BrNO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br	WTGQALLALWYDJH-GGBSCMQMSA-N	Yes	NA	383.073	0
5964719	(Methyl-ONN-azoxy)methyl acetate			C4H8N2O3	CC(=O)OCN=[N+](C)[O-]	BELPJCDYWUCHKF-AATRIKPKSA-N	No	-0.3	132.053	0
5702116	Sisomicin sulfate			C19H37N5O7	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O	URWAJWIAIPFPJE-JYERGDCNSA-N	No	-5.1	447.269	0
5702609	(+)-Abscisic acid		HMDB0035140	C15H20O4	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	JLIDBLDQVAYHNE-IBPUIESWSA-N	No	1.6	264.136	0
5702073	ipratropium bromide			C20H30BrNO3	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]	LHLMOSXCXGLMMN-KPFSCUGESA-M	Yes	NA	411.141	0
5702179	CARBENOXOLONE SODIUM			C34H48Na2O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)[O-])C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)[O-])C)C)C)C.[Na+].[Na+]	BQENDLAVTKRQMS-JDUWAFRZSA-L	Yes	NA	614.32	0
5702031	Danatrol			C22H27NO2	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5	POZRVZJJTULAOH-GSQPBCFPSA-N	No	3.8	337.204	0
5702209	Betaine hydrochloride			C5H12ClNO2	C[N+](C)(C)CC(=O)[O-].Cl	HOPSCVCBEOCPJZ-UHFFFAOYSA-N	Yes	NA	153.056	0
5885531	lysophosphatidic acid			C21H41O7P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O	WRGQSWVCFNIUNZ-MDZDMXLPSA-N	No	5.2	436.259	0
5702119	Streptomycin sulfate			C21H41N7O16S	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O	CFCMMYICHMLDCC-RVPLDQIASA-N	Yes	NA	679.233	0
5771516	NSC-3364			C35H58O11	CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O	IMQSIXYSKPIGPD-CNYRRFOGSA-N	No	3.2	654.398	0
5845776	1,3-Dioleoyl-2-palmitoylglycerol		HMDB0031116	C55H102O6	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC	PPTGNVIVNZLPPS-NBHCHVEOSA-N	No	22.2	858.768	0
5702092	NEOMYCIN SULFATE			C23H46N6O13	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	PGBHMTALBVVCIT-JZFNLLFKSA-N	No	-9	614.312	0
5933650	Zearalenol			C18H24O5	CC1CCCC(CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O)O	FPQFYIAXQDXNOR-XVNBXDOJSA-N	No	4	320.162	0
5702051	estradiol cypionate			C26H36O3	CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	UOACKFBJUYNSLK-OCTSOESTSA-N	No	7.1	396.266	0
5574924	Arglabin			C15H18O3	CC1=CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4	UVJYAKBJSGRTHA-CUZKYEQNSA-N	No	1.7	246.126	0
5809202	cefuroxime axetil			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-QRVIBDJDSA-N	No	0.9	510.106	0
5748352	1406-65-1			C55H72MgN4O5	CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]	ATNHDLDRLWWWCB-UHFFFAOYSA-M	Yes	NA	892.535	0
5901322	Merocyanine-540			C26H32N3NaO6S2	CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC.[Na+]	OSQUFVVXNRMSHL-SQAHINLZSA-M	Yes	NA	569.163	0
5702243	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-BOISPSKTSA-N	No	2.1	842.514	0
5884629	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-DECOFNLXSA-N	No	4	904.446	0
5702269	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-JSGVWQOWSA-N	No	2	560.273	0
5702237	Metaraminol bitartrate			C13H19NO8	CC(C(C1=CC(=CC=C1)O)O)N.C(C(C(=O)O)O)(C(=O)O)O	VENXSELNXQXCNT-UHFFFAOYSA-N	Yes	NA	317.111	0
5879911	3-Formylrifamycin SV			C38H47NO13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=O)O)O)C	BBNQHOMJRFAQBN-AEZIOYLSSA-N	No	4.9	725.305	0
5702252	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-CDQRVUJFSA-N	No	2.3	248.141	0
5702200	Atractyloside potassium salt			C30H44K2O16S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]	IUCNQFHEWLYECJ-UAPRPQGYSA-L	Yes	NA	802.134	0
5702054	FLUDROCORTISONE ACETATE			C23H31FO6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	SYWHXTATXSMDSB-XNAQHQLUSA-N	No	1.7	422.21	0
5943039	CEFIXIME			C16H15N5O7S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	OKBVVJOGVLARMR-UKWGHVSLSA-N	No	-0.7	453.041	0
5702261	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-UUFCVJLKSA-N	Yes	NA	713.264	0
5702115	Sisomicin sulfate			C19H39N5O11S	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O	JVTNJDPXUPRGIE-KZSKFNJOSA-N	Yes	NA	545.237	0
5743232	Tetrabutylammonium azide			C16H36N4	CCCC[N+](CCCC)(CCCC)CCCC.[N-]=[N+]=[N-]	GMRIOAVKKGNMMV-UHFFFAOYSA-N	Yes	NA	284.294	0
5702147	hecogenin			C27H42O4	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	QOLRLLFJMZLYQJ-QVZLHOKISA-N	No	4.8	430.308	0
5702070	hydrocortisone sodium phosphate			C21H29Na2O8P	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]	RYJIRNNXCHOUTQ-QUUFIRBISA-L	Yes	NA	486.14	0
5702043	Dihydrostreptomycin sulfate			C21H43N7O16S	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.OS(=O)(=O)O	GSPKOIJAMLDYCY-WXHGXWQUSA-N	Yes	NA	681.249	0
5702036	DEXAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-HIBZCRSPSA-N	No	2.8	434.21	0
5795125	I-Urobilin		HMDB0004160	C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	KDCCOOGTVSRCHX-MBTHVWNTSA-N	No	1.6	590.31	0
5706741	3,3'-Dipropylthiadicarbocyanine iodide			C25H27IN2S2	CCCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CCC.[I-]	GDEURKKLNUGTDA-UHFFFAOYSA-M	Yes	NA	546.066	0
5885397	3585-88-4			C11H14N2O3	CC(C)(C)[N+](=CC1=CC=C(C=C1)[N+](=O)[O-])[O-]	PITQLPMGJWCDRA-WQLSENKSSA-N	No	1.1	222.1	0
5874704	vitexin-2 inverted exclamation marka-o-rhamnoside			C27H30O14	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	LYGPBZVKGHHTIE-UHFFFAOYSA-N	No	-0.9	578.164	0
5875450	NCS-382 sodium			C13H13NaO3	C1CC2=CC=CC=C2C(C(=CC(=O)[O-])C1)O.[Na+]	BTWDZCORIHHOPO-VRTOBVRTSA-M	Yes	NA	240.076	0
5702141	oleandomycin phosphate			C35H64NO16P	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C.OP(=O)(O)O	RLPCJGKQKFMBEI-LWQFQINBSA-N	Yes	NA	785.396	0
5853214	Fluxofenim			C12H11ClF3NO3	C1COC(O1)CON=C(C2=CC=C(C=C2)Cl)C(F)(F)F	UKSLKNUCVPZQCQ-GZTJUZNOSA-N	No	3.9	309.038	0
5935070	Roquefortine C		HMDB0030381	C22H23N5O2	CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25	SPWSUFUPTSJWNG-CXUHLZMHSA-N	No	3	389.185	0
5702264	azadirachtin			C35H44O16	CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	FTNJWQUOZFUQQJ-APTPXFPHSA-N	No	-0.6	720.263	0
5701991	anisodamine			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-JFHNLXQASA-N	No	0.9	305.163	0
5742860	trans-Stilbene oxide			C14H12O	C1=CC=C(C=C1)C2C(O2)C3=CC=CC=C3	ARCJQKUWGAZPFX-KWCCSABGSA-N	No	2.9	196.089	0
5702065	HOMATROPINE			C16H21NO3	CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O	ZTVIKZXZYLEVOL-NAOUJUTFSA-N	No	1.9	275.152	0
5997029	Bis (3,5-dibromosalicyl)fumarate			C18H8Br4O8	C1=C(C=C(C(=C1Br)OC(=O)C=CC(=O)OC2=C(C=C(C=C2C(=O)O)Br)Br)C(=O)O)Br	INZBQWPDNWVYFR-OWOJBTEDSA-N	No	5.1	671.691	0
5745347	3,3'-Dipentyloxacarbocyanine iodide			C27H33IN2O2	CCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCC.[I-]	CDLMLYASVIQVPH-UHFFFAOYSA-M	Yes	NA	544.159	0
5830982	Glycerol 1,3-dihexadecanoate 2-(9Z-octadecenoate)		HMDB0030969	C53H100O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	FDCOHGHEADZEGF-OCEACIFDSA-N	No	22.1	832.752	0
5748694	(+)-Eseroline			C13H18N2O	CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C	HKGWQUVGHPDEBZ-QWHCGFSZSA-N	No	0.8	218.142	0
5748845	UNII-0B50MLU3H1			C19H22N8O6S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=C(N4CCO)N)C(=O)[O-]	BHXLLRXDAYEMPP-SBGRAJFYSA-N	No	-0.9	522.11	0
5877292	(E)-Ligustilide		HMDB0034277	C12H14O2	CCCC=C1C2=C(C=CCC2)C(=O)O1	IQVQXVFMNOFTMU-DHZHZOJOSA-N	No	2.7	190.099	0
5748256	LHRH, Ala(6)-			C56H77N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	SESQMDHICVIJCF-AVNYGLLKSA-N	No	-2	1195.589	0
5749883	Cu(acac)2			C10H16CuO4	CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cu]	ZKXWKVVCCTZOLD-SYWGCQIGSA-N	Yes	NA	263.034	0
5702127	TRIAMCINOLONE DIACETATE			C25H31FO8	CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)OC(=O)C)O	XGMPVBXKDAHORN-KUZKEXDLSA-N	No	1.9	478.2	0
5702097	Noscapine hydrochloride			C22H24ClNO7	CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.Cl	MFLVZFXCSKVCSH-XRVQSCEISA-N	Yes	NA	449.124	0
5878729	Guaijaverin			C20H18O11	C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	PZZRDJXEMZMZFD-UHFFFAOYSA-N	No	0.4	434.085	0
5987078	Laserpitin			C25H38O7	CC=C(C)C(=O)OC1CC(C(=O)C(C2(C1C(CC2)(C(C)C)O)C)OC(=O)C(=CC)C)(C)O	LYTPVRMVQVQYGM-KAVGSWPWSA-N	No	4	450.262	0
5702240	hydrocortisone butyrate			C25H36O6	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	BMCQMVFGOVHVNG-ZNBJZEBJSA-N	No	3.2	432.251	0
5748404	Cgp 13231			C18H21N5O3S	C[N+]1(CCN(CC1)C(=S)NC2=CC=C(C=C2)NC3=CC=C(C=C3)[N+](=O)[O-])[O-]	JSGITMPYGNUQPT-UHFFFAOYSA-N	No	2.3	387.137	0
5702153	cinchonine			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-YXUGBTPSSA-N	No	2.7	294.173	0
5842000	Tetrachlorvinphos			C10H9Cl4O4P	COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl	UBCKGWBNUIFUST-BJMVGYQFSA-N	No	3.5	365.896	0
5875451	Ncs-382			C13H14O3	C1CC2=CC=CC=C2C(C(=CC(=O)O)C1)O	UADPGHINQMWEAG-CSKARUKUSA-N	No	1.5	218.094	0
5942250	manoalide			C25H36O5	CC1=C(C(CCC1)(C)C)CCC(=CCCC2=CCC(OC2O)C3=CC(=O)OC3O)C	FGJIDQWRRLDGDB-FRKPEAEDSA-N	No	3.5	416.256	0
5819825	EBELACTONE B			C21H36O4	CCC1C(OC1=O)C(C)CC(=CC(C)C(=O)C(C)C(C(C)CC)O)C	UNBMQQNYLCPCHS-ZRDIBKRKSA-N	No	5	352.261	0
5702000	quassin			C22H28O6	CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC	IOSXSVZRTUWBHC-CLNPFYHDSA-N	No	2.4	388.189	0
5865061	Breflate			C20H31NO5	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)OC(=O)CN(C)C	ZZWKZQDOSJAGGF-VAOAJWRNSA-N	No	2.7	365.22	0
5748257	LHRH, N-Et-Alanh2(6)-			C58H81N17O13	CCNC(=O)CNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	YIWNZSJXWFCRHY-PYRLQILWSA-N	No	-1.2	1223.62	0
5706732	3,3'-Dipentyloxacarbocyanine iodide			C27H33IN2O2	CCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCC.[I-]	CDLMLYASVIQVPH-UHFFFAOYSA-M	Yes	NA	544.159	0
5748371	3-O-tert-Butylmorphine			C21H27NO3	CC(C)(C)OC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1	KGAFKGNBYPHAJK-JIDSPLGISA-N	No	2.1	341.199	0
5771707	NSC-656202			C20H31NO5	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)OC(=O)CN(C)C	ZZWKZQDOSJAGGF-ZXLDTLTOSA-N	No	2.7	365.22	0
5702228	lanatoside C			C49H76O20	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O	JAYAGJDXJIDEKI-YBYZECQXSA-N	No	0.2	984.493	0
5942167	dihydrocytochalasin B			C29H39NO5	CC1CCCC(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	WIULKAASLBZREV-RIYZIHGNSA-N	No	3.4	481.283	0
5940153	(2E,4E)-5-(4-Nitrophenyl)-2,4-pentadienal			C11H9NO3	C1=CC(=CC=C1C=CC=CC=O)[N+](=O)[O-]	BKLWQDSDJBFRDF-ZPUQHVIOSA-N	No	2.3	203.058	0
5748167	Theaflavine gallate			C36H28O16	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4OC(=O)C5=CC(=C(C(=C5)O)O)O)O)C6C(CC7=C(C=C(C=C7O6)O)O)O)O)O	CKDOBTPKUHSESZ-MALJIYBWSA-N	No	0.8	716.138	0
5702698	Dithiazaninum			C23H23N2S2+	CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC	FYXWDSGGZAMYFZ-UHFFFAOYSA-N	No	7	391.13	1
5916519	Xanthatin			C15H18O3	CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2	RBRPTFMVULVGIC-SNAWJCMRSA-N	No	2.1	246.126	0
5884740	Simmondsin		HMDB0030394	C16H25NO9	COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O	KURSRHBVYUACKS-CLTKARDFSA-N	No	-3.3	375.153	0
5924591	NSC356028			C12H22N6O2	CN1CCN(CC1)C(=O)N=NC(=O)N2CCN(CC2)C	KKAJOAPHSIINCB-BUHFOSPRSA-N	No	-0.2	282.18	0
5748267	Wy 40905			C57H80N16O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	HARIPPQLHKWREG-RWSHOEFFSA-N	No	-0.4	1180.614	0
5748380	38027-95-1			C43H67N13O10	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(C)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC	XIEWFECSPPTVQN-YXRHCLBHSA-N	No	-2.3	925.513	0
5927076	Isochlorogenic acid b			C25H24O12	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	UFCLZKMFXSILNL-FCXRPNKRSA-N	No	1.5	516.127	0
5926075	Halocyamine A			C27H28BrN7O5	C1=CC(=C(C=C1CC(C(=O)NCC(=O)NC=CC2=CNC3=C2C=CC(=C3)Br)NC(=O)C(CC4=CN=CN4)N)O)O	CPVIHXZWYJGUHZ-AATRIKPKSA-N	No	1.6	609.134	0
5926218	UNII-Y42W2Q9ZPP			C14H8Cl2N2	C1=CC(=CN=C1)C(=CC2=CC(=CC(=C2)Cl)Cl)C#N	TYXIVBJQPBWBHO-UUILKARUSA-N	No	3.9	274.006	0
5702170	Neriifolin			C30H46O8	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O	VPUNMTHWNSJUOG-XOMUPIDMSA-N	No	2.1	534.319	0
5748354	Poly(tyrosyl-glutamyl-alanyl-glycyl)			C19H26N4O8	CC(C(=O)NCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	RLMHQBMVZDYXMR-BPNCWPANSA-N	No	-4.6	438.175	0
5840046	apiin		HMDB0030843	C26H28O14	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O	NTDLXWMIWOECHG-UHFFFAOYSA-N	No	-0.4	564.148	0
5748153	7-Hydroxydichloromethotrexate			C20H20Cl2N8O6	CN(CC1=NC2=C(NC1=O)N=C(N=C2N)N)C3=C(C=C(C=C3Cl)C(=O)NC(CCC(=O)O)C(=O)O)Cl	OMIDGYJIJHQJTO-JTQLQIEISA-N	No	0.5	538.088	0
5774240	2-Spbn			C11H15NO4S	CC(C)(C)[N+](=CC1=CC=CC=C1S(=O)(=O)O)[O-]	UEDWDOQXHOTTRB-WQLSENKSSA-N	No	0.6	257.072	0
5815889	Trioxilin A3			C20H34O5	CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)O)O)O)O	WPLPEZUSILBTGP-LMIMMGIZSA-N	No	3.1	354.241	0
5878225	Monoethyl fumarate			C6H7O4-	CCOC(=O)C=CC(=O)[O-]	XLYMOEINVGRTEX-ONEGZZNKSA-M	No	0.9	143.034	-1
5950212	Cgp 37849			C6H12NO5P	CC(=CC(C(=O)O)N)CP(=O)(O)O	BDYHNCZIGYIOGJ-DUXPYHPUSA-N	No	-4.1	209.045	0
5748355	ethylnitronate	C18091		C2H4NO2-	C[CH-][N+](=O)[O-]	YERBBVNYIKLXDM-UHFFFAOYSA-N	No	0.2	74.024	-1
5834968	UNII-AG2SK947H5			C19H19ClN2	CN(C)CCC=C1C2=CC=CC=C2C=NC3=C1C=C(C=C3)Cl	KGRYJYZBJQLPFW-IUXPMGMMSA-N	No	4.2	310.124	0
5748218	(6-Phe)BN (6-13) methyl ester			C48H66N12O10	CC(C)CC(C(=O)OC)NC(=O)C(CC1C=NC=N1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)N	ORCBJPDHGBTVHS-YAFJBYGASA-N	No	1.1	970.502	0
5748217	GI 129471			C25H33N3O4S	CC(C)CC(C(CSC1=CC=CC=C1)C(=O)NO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC	UBFGIEDUTRCMEQ-FSSWDIPSSA-N	No	3.5	471.219	0
6101864	AC1O0TTP			C18H22ClNO	CC(C1=CC(=CC=C1)OC)NCCCC2=CC=CC=C2Cl	ZVQUCWXZCKWZBP-UHFFFAOYSA-N	No	4.6	303.139	0
6427062	SCHEMBL138411			C27H35N5O7S	CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	YFGBQHOOROIVKG-BHIFYINESA-N	No	-2.1	573.226	0
6433114	Enecadin			C21H28FN3O	CC1=NC(=CC(=N1)OCCCCCN2CCCCC2)C3=CC=C(C=C3)F	SZSHJTJCJOWMHM-UHFFFAOYSA-N	No	4.6	357.222	0
6338045	Etomidate			C14H16N2O2	CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2	NPUKDXXFDDZOKR-NSHDSACASA-N	No	3	244.121	0
6433091	KWTWDQCKEHXFFR-UHFFFAOYSA-N			C14H23NO	CCC(C1=CC(=CC=C1)O)C(C)CN(C)C	KWTWDQCKEHXFFR-UHFFFAOYSA-N	No	3.5	221.178	0
6443547	1-Stearoyl-2-oleoyl-sn-glycerol		HMDB0007160	C39H74O5	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC	SAEPUUXWQQNLGN-LVVMQYBKSA-N	No	15.3	622.554	0
6093355	(R)-betaxolol			C18H29NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	NWIUTZDMDHAVTP-QGZVFWFLSA-N	No	2.8	307.215	0
6483639	CHEMBL212448			C26H29NO7	CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC)C2=CC(=C3C(=C2)N(C(=O)O3)C)C	CGPUDIUUVSBGLW-OCKHKDLRSA-N	No	4.8	467.194	0
6101904	AC1O0TUS			C9H13N2O9P	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O	DJJCXFVJDGTHFX-ZAKLUEHWSA-N	No	-3.6	324.036	0
6438331	Brl 26830			C24H29NO6	CC(CC1=CC=C(C=C1)C(=O)OC)NCC(C2=CC=CC=C2)O.CC(=O)C=CC(=O)O	OIZISCUUSLPUEN-LMORPYAASA-N	Yes	NA	427.199	0
6327637	Dimethylphosphine oxide			C2H6OP+	C[P+](=O)C	WQAWEUZTDVWTDB-UHFFFAOYSA-N	No	-0.8	77.016	1
6365140	9-Pentadecenoic acid		HMDB0029765	C15H28O2	CCCCCC=CCCCCCCCC(=O)O	DJCQJZKZUCHHAL-VOTSOKGWSA-N	No	5.9	240.209	0
6478986	SCH 49860			C17H16Cl2O4	COC1=CC(=C(C=C1)OCC=COC2=C(C=C(C=C2)OC)Cl)Cl	SUVNIELHMAQPCH-FPYGCLRLSA-N	No	4.9	354.043	0
6426852	AC1O52RB			C12H24NO4+	CC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C	IGQBPDJNUXPEMT-UHFFFAOYSA-O	No	1	246.171	1
6480505	5'-O-methyladenosine			C11H15N5O4	COCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	MLFJPVLRZZMIIP-IOSLPCCCSA-N	No	-1.9	281.112	0
6321359	GlcCer(d18:1/22:0)			C46H89NO8	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O	YIGARKIIFOHVPF-YAEABVQUSA-N	No	14.5	783.659	0
6433083	Hexaminolevulinate			C11H21NO3	CCCCCCOC(=O)CCC(=O)CN	RYQOILLJDKPETL-UHFFFAOYSA-N	No	1.1	215.152	0
6436223	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-JQWOJBOSSA-N	No	6	622.408	0
6410746	NA			C8H16N6S2	CCC(=NNC(=S)NC)C=NNC(=S)NC	BKSHTGHODANVKU-UHFFFAOYSA-N	No	0.5	260.088	0
6474226	Manzamine A			C36H44N4O	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78	FUCSLKWLLSEMDQ-GUZLZNKRSA-N	No	5.7	548.352	0
6439178	1,25-(OH)2-16-Ene-D3			C27H42O3	CC(CCCC(C)(C)O)C1=CCC2C1(CCCC2=CCC3C=C(CC(C3=C)O)O)C	CZBGBNZNGSRTCH-XIJCJBARSA-N	No	4.7	414.313	0
6328235	Cyanoboron			CBN	[B]C#N	KXRNYDKIPJKLTD-UHFFFAOYSA-N	No	NA	37.012	0
6474320	Cobamamide			C72H100CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	OAJLVMGLJZXSGX-SLAFOUTOSA-L	Yes	NA	1578.658	0
6426900	AC1O52U6			C15H30NO4+	CCCC(CCC)C(=O)OC(CC(=O)O)C[N+](C)(C)C	FJMHZSLUVROGSY-UHFFFAOYSA-O	No	2.6	288.217	1
6474855	(-)-8-Hydroxymanzamine A			C36H44N4O2	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O	AMSNINGPDSUBHZ-VJBIDEPZSA-N	No	5.3	564.346	0
6479383	AC1O57TM			C22H24N4O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC=C(C=C3)N(C)C)N=C1N	GIWDOOQZESBERP-FBCYGCLPSA-N	No	4.4	408.162	0
6400916	SCHEMBL5085			C22H30O5	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O	VHRSUDSXCMQTMA-RRQCTPSPSA-N	No	1.9	374.209	0
6474666	AC1O6FF6			C44H52N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C=CC3=CC=CC=N3)O)O)NC(=O)C=CC4=CC=CC=N4	AGHDGSLAODJMKF-YFDSWXDESA-N	No	5.2	760.395	0
6478676	AC1O56NX			C29H35N5O7	CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)C(CC#C)C(=O)NC(CC3CCNC3=O)C=CC(=O)OCC(C)(C)C	KSGAFRHBMCBDPJ-SKDZITBJSA-N	No	2.2	565.254	0
6479376	CHEMBL40221			C20H18FN3O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC=C(C=C3)F)N=C1N	WSBFJHNIOJCZRM-YAXRCOADSA-N	No	4.4	383.11	0
6479673	AC1O58AN			C24H27ClO7	COC1=C(C=C(C=C1)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)OC	XCLXNLURQOHSHB-CAOOACKPSA-N	No	5.3	462.145	0
6483646	methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate			C25H26N2O6	CC1=C2C(=CC(=C1)C(=CCCCC(=O)OC)C3=CC(=C4C(=C3)N(C(=O)O4)C)C)C(=NO2)OC	WAPWHHZECGQMDY-LSCVHKIXSA-N	No	5.1	450.179	0
6098167	esoxybutynin			C22H31NO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	XIQVNETUBQGFHX-QFIPXVFZSA-N	No	4.2	357.23	0
6478679	AC1O56O6			C30H35N5O7	CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)C(CC#C)C(=O)NC(CC3CCNC3=O)C=CC(=O)OC4CCCCC4	DIZWVBXKVFGDHD-XSAOTLCTSA-N	No	2.3	577.254	0
6437074	SQ-29548			C21H29N3O4	C1CC2C(C(C1O2)CC=CCCCC(=O)O)CNNC(=O)NC3=CC=CC=C3	RJNDVCNWVBWHLY-OQMICVBCSA-N	No	0.3	387.216	0
6433124	GW 427353B			C23H23ClN2O3	C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNCC(C3=CC(=CC=C3)Cl)O	LLDXOPKUNJTIRF-UHFFFAOYSA-N	No	1.8	410.14	0
6436801	Borrelidin			C28H43NO6	CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C	OJCKRNPLOZHAOU-UGKRXNSESA-N	No	5.6	489.309	0
6479025	AC1O577Y			C27H35N5O7	CCC(C(=O)NC(CC1CCNC1=O)C=CC(=O)OC(C)(C)C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C	OSIDMUNHJLOQSV-BNMFZAHFSA-N	No	1.8	541.254	0
6365104	AC1O4CV8			C11H16BFN5O11P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)P(=O)(O)O)O	NMIXXVAQLNVRSV-ZWLKWNGRSA-N	No	NA	517.014	-1
6479378	AC1O57T7			C20H17F2N3O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC(=CC(=C3)F)F)N=C1N	OPEDHSUGTKBAGV-ZWSORDCHSA-N	No	4.5	401.101	0
6320423	NCGC00348216-01			C22H38N2	CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C	JFIBVDBTCDTBRH-UHFFFAOYSA-N	No	5.1	330.303	0
6420079	Prestwick_1060			C21H20O11	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O	PZKISQRTNNHUGF-OACYRQNASA-N	No	0.5	448.101	0
6483642	methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate			C23H21F4NO4	CC1=C2C(=CC(=C1)C(=CCCCC(=O)OC)C3=CC(=CC(=C3)F)C(F)(F)F)N(C(=O)O2)C	SUARJTHVMZJSKR-FXBPXSCXSA-N	No	5.6	451.141	0
6438369	1-Palmitoyl-2-arachidonyl-gpc			C44H80NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	IIZPXYDJLKNOIY-QESOLOLUSA-N	No	12.6	781.562	0
6478686	AC1O56OR			C28H31N5O7	CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)C(CC#C)C(=O)NC(CC3CCNC3=O)C=CC(=O)OC4CCC4	NAAPUTBPXQUAAW-ZBVVWYEHSA-N	No	1.4	549.222	0
6312649	Oroidin			C11H11Br2N5O	C1=C(NC(=C1Br)Br)C(=O)NCC=CC2=CN=C(N2)N	QKJAXHBFQSBDAR-OWOJBTEDSA-N	No	2	388.931	0
6475684	AC1O51YQ			C22H34O5	CCC1C(=CC(=C)CC(C=C(CC(C(=O)C(C(=O)O1)C)(C)CO)OC)C)C	GXRBEVDJTYODDZ-HEIHVXKLSA-N	No	4.2	378.241	0
6478681	AC1O56OC			C30H33N5O7	CCC(C(=O)NC(CC1CCNC1=O)C=CC(=O)OCC2=CC=CC=C2)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C	JCRZIFCWUXJHSS-CKQBFUQQSA-N	No	2.3	575.238	0
6102785	AC1O0V0S			C15H21N3O7	CC(=O)NC1C(C(C(OC1NOC(=O)NC2=CC=CC=C2)CO)O)O	BBEBTBDOQNIYPZ-GNMOMJPPSA-N	No	-0.9	355.138	0
6336390	AC1O3SJB			C4H8Cl2O3P+	C(CCl)O[P+](=O)OCCCl	BXLJSMDZUFAUKW-UHFFFAOYSA-N	No	1.2	204.959	1
6438344	Glucuronic acid conjugates of bilirubin		HMDB0010332	C39H44N4O12	CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C=C)C)C)CCC(=O)OC4C(C(C(OC4O)C(=O)O)O)O)C=C5C(=C(C(=O)N5)C)C=C	NCZCFMOVDHRJII-VBORGTJOSA-N	No	1.3	760.296	0
6432413	(trifluoromethyl)cyclohexane			C7H11F3	C1CCC(CC1)C(F)(F)F	QXPZOKVSFMRGMQ-UHFFFAOYSA-N	No	3.7	152.081	0
6483644	CHEMBL214489			C25H26N2O6	CC1=C2C(=CC(=C1)C(=CCCCC(=O)OC)C3=CC(=C4C(=C3)N(C(=O)O4)C)C)C(=O)N(O2)C	OOUKTVSPSJOIOG-LSCVHKIXSA-N	No	4.4	450.179	0
6434208	Amphotericin B, methyl ester			C48H75NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)N)O	UAZIZEMIKKIBCA-ZZKVPUOBSA-N	No	2.6	937.503	0
6478688	AC1O56OX			C26H33N5O7	CCC(C(=O)NC(CC1CCNC1=O)C=CC(=O)OC(C)C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C	WZMITLROVZADFI-ACARUREPSA-N	No	1.6	527.238	0
6474319	Vitamin B12b			C62H90CoN13O15P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]	DQOCFCZRZOAIBN-JLKASCPDSA-L	Yes	NA	1346.575	0
6482119	AC1O5CW1			C12H19ClN2O6	CCC1(C(N(C(=O)NC1=O)C2CC(C(O2)CO)O)OC)Cl	XLVNIDTUOMZHIH-QQGIPPOESA-N	No	0	322.093	0
6476297	AC1O52TZ			C26H29ClO8	CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC	TXICVCCWQNDLLY-GIJQJNRQSA-N	No	5.5	504.155	0
6437368	manoalide	C17156		C25H36O5	CC1=C(C(CCC1)(C)C)CCC(=CCCC2=CCC(OC2O)C3=CC(=O)OC3O)C	FGJIDQWRRLDGDB-CPIXEKRISA-N	No	3.5	416.256	0
6479382	AC1O57TJ			C21H21N3O2S	CC1=CC=C(C=C1)C(=CC#C)C2=CC3=C(C=C2)N=C(N3S(=O)(=O)C(C)C)N	GGWAYOFYCWGIKS-NGYBGAFCSA-N	No	4.6	379.135	0
6479389	AC1O57U4			C19H17FN4O2S	CN(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC(=CC=C3)F)N=C1N	IJQSNJZOVQOJSI-OMCISZLKSA-N	No	4.1	384.106	0
6478677	AC1O56O0			C28H37N5O7	CCC(C(=O)NC(CC1CCNC1=O)C=CC(=O)OCC(C)(C)C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C	UFZISEZLKZBZAO-FRRZSUEUSA-N	No	2.6	555.269	0
6419835	(-)-Catechin gallate		HMDB0029255	C22H18O10	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	LSHVYAFMTMFKBA-CTNGQTDRSA-N	No	1.5	442.09	0
6479375	AC1O57SY			C20H18FN3O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC=CC=C3F)N=C1N	HYTHIEJSAPDCRR-CHHVJCJISA-N	No	4.4	383.11	0
6433112	AC1O5FLI			C22H46N3O3+	CCCCCCCCCCCCCCNC(=O)NC(CC(=O)O)C[N+](C)(C)C	BMZYTDRMCBZVNH-UHFFFAOYSA-O	No	5.7	400.354	1
6483645	methyl 6,6-bis(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate			C25H26N2O6	CC1=C2C(=CC(=C1)C(=CCCCC(=O)OC)C3=CC(=C4C(=C3)N(C(=O)O4)C)C)N(C(=O)O2)C	CATNUJXGJPRXGC-UHFFFAOYSA-N	No	4.4	450.179	0
6473762	UNII-TKB45D7LVX			C20H28O4	CC12CCC(C(C1CCC(=C)C2CC=C3C=COC3=O)(C)CO)O	YIIRVUDGRKEWBV-FZOOCBFYSA-N	No	3.4	332.199	0
6474665	AC1O6FF5			C43H50N6O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C=CC3=CN=CC=C3)O)NC(=O)C=CC4=CN=CC=C4	CTEIKHWGBFKWFC-QMVKTCSJSA-N	No	5.7	730.384	0
6426904	ACar 5:0			C12H24NO4+	CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C	VSNFQQXVMPSASB-UHFFFAOYSA-O	No	1.1	246.171	1
6438627	4OH-Stil-2-O-glu			C20H22O9	C1=CC(=CC=C1C=CC2=CC(=CC(=C2OC(C=O)C(C(C(CO)O)O)O)O)O)O	MVLAQMAASMXVFP-GBTPOCJQSA-N	No	0.1	406.126	0
6479377	AC1O57T4			C20H17F2N3O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=C(C=CC(=C3)F)F)N=C1N	PXLPGAWAWWMGDL-WCSRMQSCSA-N	No	5.1	401.101	0
6477671	CHEMBL291276			C31H33F2N5O7	CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)C(CC3=CC(=C(C=C3)F)F)C(=O)NC(CC4CCNC4=O)C=CC(=O)OC(C)C	IDEQIHVMYCERBI-QNSPMPMTSA-N	No	2.9	625.235	0
6426689	SCHEMBL44932			C33H37N5O5	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	LUZRJRNZXALNLM-XKNNNLKHSA-N	No	2.4	583.279	0
6441562	1-Stearoyl-2-linoleoyl-sn-glycerol		HMDB0007161	C39H72O5	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC	AJMZUFBKADIAKC-SKTOPKGQSA-N	No	14.6	620.538	0
6426853	Hexanoylcarnitine		HMDB0000705	C13H25NO4	CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	VVPRQWTYSNDTEA-UHFFFAOYSA-N	No	2.3	259.178	0
6479672	AC1O58AK			C27H32O9	CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)OC)OC)C(=O)OC	GBVXSXWASDLSGV-VXLYETTFSA-N	No	4.9	500.205	0
6477670	CHEMBL291277			C30H31F2N5O7	CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC2=CC(=C(C=C2)F)F)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C	DMEUCWDOSVXQPQ-VVVXHSQNSA-N	No	2.5	611.219	0
6479373	AC1O57SS			C20H19N3O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC=CC=C3)N=C1N	HWYZUVMLNSBBOR-CAOOACKPSA-N	No	4.3	365.12	0
6426693	AC1O52G4			C27H36N4O6S	CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)NO	YAQQVPFWZNPDFV-JOCHJYFZSA-N	No	1.3	544.236	0
6337393	AC1O3TU9			C35H52AlMgNa3O14Si	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)[O-])C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)[O-])C)C)C)C.C(=O)(O)[O-].[OH-].[OH-].[OH-].[O-2].[Na+].[Na+].[Na+].[Mg+2].[Al+3].[Si]	VZUAHDLJKLWOIC-BHHRPHOISA-H	Yes	NA	844.249	0
6479022	AC1O577P			C29H33N5O7	CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)C(CC#C)C(=O)NC(CC3CCNC3=O)C=CC(=O)OC4CCCC4	GCPVVDXRFXFHGY-YIWALVRKSA-N	No	1.8	563.238	0
6433117	5-(2-((5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one			C24H28N2O3	CCC1=C(C=C2CC(CC2=C1)NCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC	QZZUEBNBZAPZLX-UHFFFAOYSA-N	No	3.3	392.21	0
6439089	BW-A1433			C20H22N4O4	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)C=CC(=O)O	UGCOFEOEBHUEHA-JXMROGBWSA-N	No	3.9	382.164	0
6479387	AC1O57TY			C20H18FN3O2S	CC(C)S(=O)(=O)N1C2=C(C=C(C(=C2)C(=CC#C)C3=CC=CC=C3)F)N=C1N	LEOVSGGLBVOTQU-OVCLIPMQSA-N	No	5	383.11	0
6479380	AC1O57TD			C21H20FN3O3S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC(=C(C=C3)OC)F)N=C1N	YGCUSZMXCWJXQW-OMCISZLKSA-N	No	5	413.121	0
6479024	AC1O577V			C31H31N5O7	CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)C(CC#C)C(=O)NC(CC3CCNC3=O)C=CC(=O)OCC4=CC=CC=C4	OAMLXQDGOIMGAF-KRGVZGDRSA-N	No	2	585.222	0
6481565	AC1O5BPT			C10H15N2O9P	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O	IGWHDMPTQKSDTL-JAGXHNFQSA-N	No	-3.3	338.052	0
6473866	Fk-506		HMDB0015002	C44H69NO12	CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC	QJJXYPPXXYFBGM-LJIGMGMYSA-N	No	2.7	803.482	0
6479388	AC1O57U1			C20H18FN3O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2F)C(=CC#C)C3=CC=CC=C3)N=C1N	FAQWGNFOPQAVOZ-OVCLIPMQSA-N	No	5	383.11	0
6478678	AC1O56O3			C27H31N5O7	CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)C(CC#C)C(=O)NC(CC3CCNC3=O)C=CC(=O)OC(C)C	MBRDZIGTYCVYCV-FRRZSUEUSA-N	No	1.3	537.222	0
6483643	AC1O5G2K			C26H29NO7	CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC)C2=CC(=C3C(=C2)N(C(=O)O3)C)C	CGPUDIUUVSBGLW-DJKKODMXSA-N	No	4.8	467.194	0
6437388	Oky 1580			C16H15NO2	CC(=CC1=CC=C(C=C1)CC2=CN=CC=C2)C(=O)O	XMXMKWBRPQAPEB-FMIVXFBMSA-N	No	3.1	253.11	0
6454122	azophenylphosphorylcholine			C11H18N3O4P+2	C[N+](C)(C)CCOP(=O)(O)OC1=CC=C(C=C1)[N+]#N	YEVTZHDPJUCYQT-UHFFFAOYSA-O	No	1.5	287.103	2
6479390	AC1O57U7			C21H20FN3O2S	CC#CC=C(C1=CC(=CC=C1)F)C2=CC3=C(C=C2)N=C(N3S(=O)(=O)C(C)C)N	ZTZUVXJFAOISQQ-GIJQJNRQSA-N	No	4.9	397.126	0
6474667	AC1O6FF7			C44H52N6O6	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C=CC3=CN=CC=C3)O)O)NC(=O)C=CC4=CN=CC=C4	KMFNOIIFONQFKQ-OGXFASLJSA-N	No	5.1	760.395	0
6478675	AC1O56NU			C25H31N5O7	CCC(C(=O)NC(CC1CCNC1=O)C=CC(=O)OCC)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C	ULUGRMVVZIBKKS-IAQSFYBOSA-N	No	1.2	513.222	0
6431151	(-)-cis-.beta.-Elemene			C15H24	CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C	OPFTUNCRGUEPRZ-RRFJBIMHSA-N	No	6.1	204.188	0
6184440	Myrocin			C21H39NO6	CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O	ZZIKIHCNFWXKDY-FMIVXFBMSA-N	No	-0.1	401.278	0
6483641	AC1O5G2E			C25H27NO7	CC1=C2C(=CC(=C1)C(=CCCCC(=O)OC)C3=CC(=C(C=C3)OC)C(=O)OC)N(C(=O)O2)C	NZLRRMALPRQRIX-LSCVHKIXSA-N	No	4.5	453.179	0
6455792	2-methylpropane-1-sulfonic Acid			C4H10O3S	CC(C)CS(=O)(=O)O	FKOZPUORKCHONH-UHFFFAOYSA-N	No	0.4	138.035	0
6438399	Ici-192605			C22H23ClO5	C1C(C(OC(O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)CC=CCCC(=O)O	WHUIENZXNGAHQI-YGPRPMEGSA-N	No	4.1	402.123	0
6321367	GlcCer(d18:0/24:1(15Z))			C48H93NO8	CCCCCCCCCCCCCCCC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	SNVYJLGKALMFOP-MOLROICHSA-N	No	15.2	811.69	0
6479386	AC1O57TV			C20H18ClN3O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC(=CC=C3)Cl)N=C1N	YCQOQCWWWLHPBR-UBKPWBPPSA-N	No	4.9	399.081	0
6451188	Phosphorothioic acid, O-methyl ester			CH5O3PS	COP(=S)(O)O	BOKOVLFWCAFYHP-UHFFFAOYSA-N	No	0.2	127.97	0
6479379	AC1O57TA			C20H17F2N3O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC(=C(C=C3)F)F)N=C1N	LOFXFDSLUPTYNA-PJQLUOCWSA-N	No	5.1	401.101	0
6474225	Manzamine F			C36H44N4O3	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCC(=O)CC5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O	KYLZDBBEWRTKTG-UNFYSDSNSA-N	No	4.1	580.341	0
6442676	N-(9Z-octadecenoyl)-sphinganine		HMDB0011763	C36H71NO3	CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCC=CCCCCCCCC)O	MJQIARGPQMNBGT-WWUCIAQXSA-N	No	13.5	565.543	0
6479023	AC1O577S			C31H37N5O7	CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)C(CC#C)C(=O)NC(CC3CCNC3=O)C=CC(=O)OC4CCCCCC4	RYQLEVMCVMDVMJ-KPXWWTHKSA-N	No	2.9	591.269	0
6479374	AC1O57SV			C20H18FN3O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC(=CC=C3)F)N=C1N	IPVMMNCOFMYPFF-UBKPWBPPSA-N	No	4.4	383.11	0
6433298	UROBILIN			C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	KDCCOOGTVSRCHX-UYMYUHGCSA-N	No	1.6	590.31	0
6483640	AC1O5G2B			C25H26ClNO7	CC1=C2C(=CC(=C1)C(=CCCCC(=O)OC)C3=CC(=C(C(=C3)Cl)OC)C(=O)OC)N(C(=O)O2)C	JOMAHATZNUDXIJ-CAOOACKPSA-N	No	5.1	487.14	0
6214067	AC1O32YE			C21H23NO4	COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3CCOCC3)OC	AROLQMVMMHIRHW-UXBLZVDNSA-N	No	3.4	353.163	0
6479381	AC1O57TG			C21H21N3O3S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC=C(C=C3)OC)N=C1N	SMGGWTKMRGHWPW-NGYBGAFCSA-N	No	4.2	395.13	0
6435402	AH 23848			C29H35NO5	C1COCCN1C2C(C(CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CCC=CCCC(=O)O	IOFUFYLETVNNRF-OWOJBTEDSA-N	No	1.6	477.252	0
6440177	1-Palmitoyl-2-oleoylglycerol			C37H70O5	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC	YEJYLHKQOBOSCP-ZCXUNETKSA-N	No	14.2	594.522	0
6440935	alpha-Sanshool	C17091		C16H25NO	CC=CC=CC=CCCC=CC(=O)NCC(C)C	SBXYHCVXUCYYJT-UEOYEZOQSA-N	No	4.2	247.194	0
6426802	Breviscapine		HMDB0128606	C21H18O12	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O	DJSISFGPUUYILV-UHFFFAOYSA-N	No	0.8	462.08	0
6426902	AC1O52UC			C12H24NO4+	CCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C	IHCPDBBYTYJYIL-UHFFFAOYSA-O	No	1.1	246.171	1
6478689	AC1O56P0			C27H33N5O7	CCC(C(=O)NC(CC1CCNC1=O)C=CC(=O)OC2CCC2)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C	FTLNYBZAZFDPEI-MYZOARMXSA-N	No	1.8	539.238	0
6439149	Bmy 22089			C23H20F2N4O3	CN1C(=NN=N1)C(=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C=CC4CC(CC(=O)O4)O	VIMMECPCYZXUCI-MIMFYIINSA-N	No	4	438.15	0
6481556	7,7-dimethoxy-2-phenyl-2,3,5,6-tetrahydropyrrolo[1,2-a]imidazole			C14H18N2O2	COC1(CCN2C1=NC(C2)C3=CC=CC=C3)OC	QVMYALHAIJGINU-UHFFFAOYSA-N	No	0.9	246.137	0
6442246	UNII-TIR28072AV			C24H20F6N6O2	C1=CC(=CC=C1C=CC2=NN(C=N2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)OCC(C(F)F)(F)F	FZEJTXCSLUORDW-DHXBXMGCSA-N	No	4.3	538.155	0
6410419	AC1O4PPB			C35H41N5O7	CC1=CC2=NNN=C2C(=C1OCC(=O)NC(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OC5COC6C5CCO6)O)C	GMBWNIYMUAYOCK-SUIWOIIRSA-N	No	4.7	643.301	0
6476772	NSC722040			C20H38N2	CC1C2CC(C2(C)C)CC1NCCNC3CCCCCCC3	AZJDBVFLIBJIPI-UKBAYJJMSA-N	No	5.3	306.303	0
6454326	Isohexadecanal			C16H32O	CC(C)CCCCCCCCCCCCC=O	IKBYSGSLCRPWRO-UHFFFAOYSA-N	No	6.8	240.245	0
6479021	AC1O577M			C28H33N5O7	CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)C(CC#C)C(=O)NC(CC3CCNC3=O)C=CC(=O)OC(C)(C)C	PNBZDIPRNVKAIB-BWZVVRHBSA-N	No	1.5	551.238	0
6323438	AC1O43RG			C11H15NO9P+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O	JOUIQRNQJGXQDC-AXTSPUMRSA-O	No	-2.7	336.048	1
6321360	GlcCer(d18:1/24:1(15Z))			C48H91NO8	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	WBOZIXHPUPAOIA-RBELZSLISA-N	No	14.7	809.674	0
6439931	Ahr-10718	D05979		C22H35N3O7S	CCN(CC)CCNC(=O)N(CCS(=O)(=O)C1=CC=CC=C1)C(C)C.C(=CC(=O)O)C(=O)O	CMKAKNPPMGLPRW-BTJKTKAUSA-N	Yes	NA	485.22	0
6478680	AC1O56O9			C29H37N5O7	CCC(C(=O)NC(CC1CCNC1=O)C=CC(=O)OC2CCCCC2)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C	MQLVPCIFKRUJFP-YIWALVRKSA-N	No	2.7	567.269	0
6473882	Rifamexil	D02552		C42H55N3O11S	CCN(CC)C1=NC2=C(S1)C3=C(C4=C2C5=C(C(=C4O)C)OC(C5=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)N3)C)C)O)C)O)C)OC(=O)C)C)OC)C)O	QTLQVMGAXZJADU-ZRWMMNBYSA-N	No	7.5	809.356	0
6482045	CHEMBL372175			C23H21F4NO4	CC1=C2C(=CC(=C1)C(=CCCCC(=O)OC)C3=CC(=CC(=C3)F)C(F)(F)F)C(=NO2)OC	UOYWGQHDLBBPMH-FXBPXSCXSA-N	No	6.3	451.141	0
6420118	CP-744809			C13H9ClN2O4S	CC1=C(OC2=C1C=C(C=C2)Cl)S(=O)(=O)C3=NNC(=O)C=C3	FXFPQPNUMWQRAO-UHFFFAOYSA-N	No	2.2	323.997	0
6482118	AC1O5CVY			C12H19BrN2O6	CCC1(C(N(C(=O)NC1=O)C2CC(C(O2)CO)O)OC)Br	HJKSCXIFBAAKTA-QQGIPPOESA-N	No	0.1	366.043	0
3520	guanidine	C17349	HMDB0001842	CH5N3	C(=N)(N)N	ZRALSGWEFCBTJO-UHFFFAOYSA-N	No	-1.3	59.048	0
5742	Guanidine hydrochloride			CH6ClN3	C(=N)(N)N.Cl	PJJJBBJSCAKJQF-UHFFFAOYSA-N	Yes	NA	95.025	0
54572627	diazomethyl ketone			C3H2N4O	C(=[N+]=[N-])C(=O)C=[N+]=[N-]	ZYJSTSMEUKNCEV-UHFFFAOYSA-N	No	0.2	110.023	0
125190	CHEMBL426774			C27H26N4O4	C1=CC=C(C=C1)CC(C(=O)C=[N+]=[N-])NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3	JIFSOVRQDDYNAH-ZEQRLZLVSA-N	No	4.5	470.195	0
6448119	CHR 5			C15H19NO	CC=C(C)C(=O)N1CCCC2=C1C=CC(=C2)C	KPPVNWGJXFMGAM-UUILKARUSA-N	No	3.2	229.147	0
9256	THIAZOLE		HMDB0029713	C3H3NS	C1=CSC=N1	FZWLAAWBMGSTSO-UHFFFAOYSA-N	No	0.4	84.999	0
6438345	thiazole orange			C26H24N2O3S2	CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC=CC=C2SC1=CC3=CC=[N+](C4=CC=CC=C34)C	ACOJCCLIDPZYJC-UHFFFAOYSA-M	Yes	NA	476.123	0
445713	farnesyl diphosphate	C00448	HMDB0000961	C15H28O7P2	CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C	VWFJDQUYCIWHTN-YFVJMOTDSA-N	No	2.6	382.131	0
6438381	Ac-Cys(farnesyl)-OH			C20H33NO3S	CC(=CCCC(=CCCC(=CCSCC(C(=O)O)NC(=O)C)C)C)C	XTURYZYJYQRJDO-BNAHBJSTSA-N	No	5	367.218	0
942	3-(1-methylpyrrolidin-2-yl)pyridine	C16150		C10H14N2	CN1CCCC1C2=CN=CC=C2	SNICXCGAKADSCV-UHFFFAOYSA-N	No	1.2	162.116	0
2723790	THIOUREA	C14415	HMDB0034155	CH4N2S	C(=S)(N)N	UMGDCJDMYOKAJW-UHFFFAOYSA-N	No	-0.8	76.01	0
40828	Diisopropanolnitrosamine			C6H14N2O3	CC(CN(CC(C)O)N=O)O	MNIGYIKCFSPQRJ-UHFFFAOYSA-N	No	-0.3	162.1	0
23930	Manganese	C00034		Mn	[Mn]	PWHULOQIROXLJO-UHFFFAOYSA-N	No	NA	54.938	0
105102	Ulinastatin			C13H16O3	C1CC2(CC=C1)COC(OC2)C3=CC=CO3	ODVKSTFPQDVPJZ-UHFFFAOYSA-N	No	2.1	220.11	0
6589	2,3-DIMETHYLBUTANE			C6H14	CC(C)C(C)C	ZFFMLCVRJBZUDZ-UHFFFAOYSA-N	No	3.4	86.11	0
65241	Fluorophosphate			FO3P-2	[O-]P(=O)([O-])F	DWYMPOCYEZONEA-UHFFFAOYSA-L	No	-1.2	97.957	-2
6323481	phosphatidyl-L-serine		HMDB0014291	C13H24NO10P	CCCC(=O)OC(COC(=O)CC)COP(=O)(O)OCC(C(=O)O)N	UNJJBGNPUUVVFQ-ZJUUUORDSA-N	No	-3.5	385.114	0
102261856	Phosphatidyl-D-serine			C40H76NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC	OIWCYIUQAVBPGV-OMQYGGJPSA-N	No	10	761.521	0
6084	PAPAVERINE HYDROCHLORIDE	D02218		C20H22ClNO4	COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl	UOTMYNBWXDUBNX-UHFFFAOYSA-N	Yes	NA	375.124	0
1220	8-OH-Dpat			C16H25NO	CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O	ASXGJMSKWNBENU-UHFFFAOYSA-N	No	4.1	247.194	0
3272524	nbqx	C13667		C12H8N4O6S	C1=CC2=C3C(=CC(=C2C(=C1)S(=O)(=O)N)[N+](=O)[O-])NC(=O)C(=O)N3	UQNAFPHGVPVTAL-UHFFFAOYSA-N	No	0.1	336.016	0
441037	Neuraminic acid	C06469		C9H17NO8	C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)N)O	CERZMXAJYMMUDR-QBTAGHCHSA-N	No	-6	267.095	0
88169351	thiadiazinone			C12H21N2O2PS2	CCOP(=S)(OC1=NC(=NC(=C1)C)C(C)C)SCC	ZNVGXTDMTUYSBW-UHFFFAOYSA-N	No	4.2	320.078	0
9570	6-Methylmercaptopurine riboside			C11H14N4O4S	CSC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O	ZDRFDHHANOYUTE-IOSLPCCCSA-N	No	0.1	298.074	0
5778	6-(Methylthio)purine	C16614	HMDB0060412	C6H6N4S	CSC1=NC=NC2=C1NC=N2	UIJIQXGRFSPYQW-UHFFFAOYSA-N	No	1.1	166.031	0
8019	2-METHOXYETHANOL	D05554		C3H8O2	COCCO	XNWFRZJHXBZDAG-UHFFFAOYSA-N	No	-0.8	76.052	0
12251	2-Methoxyacetic acid		HMDB0041929	C3H6O3	COCC(=O)O	RMIODHQZRUFFFF-UHFFFAOYSA-N	No	-0.3	90.032	0
10326	INDAN		HMDB0059837	C9H10	C1CC2=CC=CC=C2C1	PQNFLJBBNBOBRQ-UHFFFAOYSA-N	No	3.2	118.078	0
7055	2-METHYLNAPHTHALENE	C14098		C11H10	CC1=CC2=CC=CC=C2C=C1	QIMMUPPBPVKWKM-UHFFFAOYSA-N	No	3.9	142.078	0
9161	ACENAPHTHYLENE			C12H8	C1=CC2=C3C(=C1)C=CC3=CC=C2	HXGDTGSAIMULJN-UHFFFAOYSA-N	No	3.7	152.063	0
6734	ACENAPHTHENE	C19312		C12H10	C1CC2=CC=CC3=C2C1=CC=C3	CWRYPZZKDGJXCA-UHFFFAOYSA-N	No	3.9	154.078	0
6853	FLUORENE	C07715		C13H10	C1C2=CC=CC=C2C3=CC=CC=C31	NIHNNTQXNPWCJQ-UHFFFAOYSA-N	No	4.2	166.078	0
995	PHENANTHRENE	C11422		C14H10	C1=CC=C2C(=C1)C=CC3=CC=CC=C32	YNPNZTXNASCQKK-UHFFFAOYSA-N	No	4.5	178.078	0
8418	ANTHRACENE	C14315		C14H10	C1=CC=C2C=C3C=CC=CC3=CC2=C1	MWPLVEDNUUSJAV-UHFFFAOYSA-N	No	4.4	178.078	0
31423	PYRENE	C14335	HMDB0042002	C16H10	C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2	BBEAQIROQSPTKN-UHFFFAOYSA-N	No	4.9	202.078	0
9154	FLUORANTHENE	C19425		C16H10	C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4	GVEPBJHOBDJJJI-UHFFFAOYSA-N	No	5.2	202.078	0
5954	Benz[a]anthracene	C14317		C18H12	C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32	DXBHBZVCASKNBY-UHFFFAOYSA-N	No	5.8	228.094	0
9171	CHRYSENE	C14222		C18H12	C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43	WDECIBYCCFPHNR-UHFFFAOYSA-N	No	5.7	228.094	0
9153	Benzo[b]fluoranthene	C14320		C20H12	C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1	FTOVXSOBNPWTSH-UHFFFAOYSA-N	No	6.4	252.094	0
9158	Benzo[k]fluoranthene	C14321		C20H12	C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1	HAXBIWFMXWRORI-UHFFFAOYSA-N	No	6.4	252.094	0
16132341	Thymosin Beta 4			C212H350N56O78S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C	UGPMCIBIHRSCBV-XNBOLLIBSA-N	No	-43.5	4962.493	0
176144	Preview			C23H29ClN8O7S2	CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC.CC(C)(C)C1=NN=C(N(C1=O)N)SC	BDHPUPIGQFDNIM-UHFFFAOYSA-N	Yes	NA	628.129	0
4205	mirtazapine	"C07570;D00563"	HMDB0014514	C17H19N3	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4	RONZAEMNMFQXRA-UHFFFAOYSA-N	No	3.3	265.158	0
3158	doxepin			C19H21NO	CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31	ODQWQRRAPPTVAG-UHFFFAOYSA-N	No	4.3	279.162	0
5533	trazodone	"C07156;D08626"	HMDB0014794	C19H22ClN5O	C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl	PHLBKPHSAVXXEF-UHFFFAOYSA-N	No	2.8	371.151	0
5734	zonisamide	"C07504;D00538"	HMDB0015045	C8H8N2O3S	C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N	UBQNRHZMVUUOMG-UHFFFAOYSA-N	No	0.2	212.026	0
3878	lamotrigine	D00354	HMDB0014695	C9H7Cl2N5	C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N	PYZRQGJRPPTADH-UHFFFAOYSA-N	No	1.4	255.008	0
5665	vigabatrin	"C07500;D00535"	HMDB0015212	C6H11NO2	C=CC(CCC(=O)O)N	PJDFLNIOAUIZSL-UHFFFAOYSA-N	No	-2.2	129.079	0
5304	Strychnidin-10-one			C21H22N2O2	C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75	QMGVPVSNSZLJIA-UHFFFAOYSA-N	No	1.9	334.168	0
1474	2,2'-BIPYRIDINE			C10H8N2	C1=CC=NC(=C1)C2=CC=CC=N2	ROFVEXUMMXZLPA-UHFFFAOYSA-N	No	1.7	156.069	0
104838	imipenem	"C06665;D04515"	HMDB0015536	C12H17N3O4S	CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	ZSKVGTPCRGIANV-ZXFLCMHBSA-N	No	-0.7	299.094	0
6038	2-Hydroxyquinoline	"C06338;C06415"		C9H7NO	C1=CC=C2C(=C1)C=CC(=O)N2	LISFMEBWQUVKPJ-UHFFFAOYSA-N	No	1.3	145.053	0
10442	1,3-PROPANEDIOL	C02457		C3H8O2	C(CO)CO	YPFDHNVEDLHUCE-UHFFFAOYSA-N	No	-1	76.052	0
8285	PENTAERYTHRITOL	D08331	HMDB0062269	C5H12O4	C(C(CO)(CO)CO)O	WXZMFSXDPGVJKK-UHFFFAOYSA-N	No	-2.4	136.074	0
1988	acetochlor	C10925		C14H20ClNO2	CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C	VTNQPKFIQCLBDU-UHFFFAOYSA-N	No	3.2	269.118	0
3148	dolasetron	"C07866;D07867"		C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	UKTAZPQNNNJVKR-UHFFFAOYSA-N	No	3.4	324.147	0
60653	DOLASETRON MESYLATE			C20H24N2O6S	CS(=O)(=O)O.C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	PSGRLCOSIXJUAL-VPUTYDRXSA-N	Yes	NA	420.136	0
6468	PHENCYCLIDINE	C07575		C17H25N	C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3	JTJMJGYZQZDUJJ-UHFFFAOYSA-N	No	3.6	243.199	0
21121812	TO 115			C16H12ClNO4-2	CC1=C(C(=C(C=C1)C)NC2=C(C=CC(=C2)Cl)C(=O)[O-])C(=O)[O-]	WCQWHIQTMOQESA-UHFFFAOYSA-L	No	5.7	317.045	-2
31373	TETRACHLOROETHYLENE	C06789	HMDB0041980	C2Cl4	C(=C(Cl)Cl)(Cl)Cl	CYTYCFOTNPOANT-UHFFFAOYSA-N	No	3.4	165.872	0
23668197	SODIUM CHLORITE	C19523		ClNaO2	[O-]Cl=O.[Na+]	UKLNMMHNWFDKNT-UHFFFAOYSA-M	Yes	NA	89.948	0
169870	HYDROXYPROGESTERONE CAPROATE	"C08148;D00949"		C27H40O4	CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C	DOMWKUIIPQCAJU-LJHIYBGHSA-N	No	5.7	428.293	0
56842157	CDOP protocol			C101H126Cl2N7O28P	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C.C1CNP(=O)(OC1)N(CCCl)CCCl	YJSMVYZEPGTHFW-LNGOOWAVSA-N	Yes	NA	1986.78	0
263	1-butanol	"C06142;D03200"	HMDB0004327	C4H10O	CCCCO	LRHPLDYGYMQRHN-UHFFFAOYSA-N	No	0.9	74.073	0
60852	Ibandronic Acid	D08056	HMDB0014848	C9H23NO7P2	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	MPBVHIBUJCELCL-UHFFFAOYSA-N	No	-4.1	319.095	0
23663991	Ibandronate sodium monohydrate	D04486		C9H24NNaO8P2	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].O.[Na+]	VBDRTGFACFYFCT-UHFFFAOYSA-M	Yes	NA	359.087	0
5486699	Troxerutin	D07180	HMDB0006083	C33H42O19	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O	IYVFNTXFRYQLRP-VVSTWUKXSA-N	No	-2.4	742.232	0
107641	Indobufen	D07141		C18H17NO3	CCC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O	AYDXAULLCROVIT-UHFFFAOYSA-N	No	3.1	295.121	0
23667634	Urovision	"C13429;D01940"		C29H34I6N5NaO13	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I.CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)NC(=O)C)I.CNCC(C(C(C(CO)O)O)O)O.[Na+]	XZNXVSDNACTASG-RZNNTOFGSA-M	Yes	NA	1444.632	0
5281034	oxymetholone	"C07393;D00490"		C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-DHODBPELSA-N	No	4.4	332.235	0
2157	amiodarone	"C06823;D02910"	HMDB0015250	C25H29I2NO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I	IYIKLHRQXLHMJQ-UHFFFAOYSA-N	No	7.6	645.024	0
20056857	Estrone 3-sulfate			C18H21O5S-	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-]	JKKFKPJIXZFSSB-CBZIJGRNSA-M	No	2.5	349.111	-1
24463	Copper(II) sulfate pentahydrate	D03613		CuH10O9S	O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]	JZCCFEFSEZPSOG-UHFFFAOYSA-L	Yes	NA	248.934	0
619777	4-Iodo-1-methyl-1H-pyrazole-3-carboxylic acid			C5H5IN2O2	CN1C=C(C(=N1)C(=O)O)I	UQPXGRAYQOWZOD-UHFFFAOYSA-N	No	0.7	251.94	0
9816401	alpha-muramic acid			C9H17NO7	CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N	MSFSPUZXLOGKHJ-GLPGPYIRSA-N	No	-4.6	251.101	0
11981190	147396-10-9			C55H97N15O12S2	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N)C(=O)O)CCCCN)CCCCN	ZMJQAGFRHOLBKF-IYXJEWLDSA-N	No	-4.4	1223.688	0
49800004	polymyxin b			C56H98N16O13	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	WQVJHHACXVLGBL-BPJDFBQWSA-N	No	-2.5	1202.75	0
129876692	estradiol alone			C19H24O4	CC12CCC3C(C1CCC2O)CCC4=C3C(C(=O)C(=C4)O)C=O	VKDPLNVDFPLMDU-JOZLUHGDSA-N	No	2.1	316.167	0
261501	886-86-2			C10H15NO5S	CCOC(=O)C1=CC(=CC=C1)N.CS(=O)(=O)O	FQZJYWMRQDKBQN-UHFFFAOYSA-N	Yes	NA	261.067	0
3804	josamycin			C42H69NO15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	XJSFLOJWULLJQS-UHFFFAOYSA-N	No	2.9	827.467	0
5282211	rokitamycin	D01897		C42H69NO15	CCCC(=O)OC1C(OC(CC1(C)OC(=O)CC)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(C=CC=CCC(OC(=O)CC(C3OC)O)C)O)C)CC=O)C)C	VYWWNRMSAPEJLS-MDWYKHENSA-N	No	3	827.467	0
5280805	RUTIN	"C05625;D08499"	HMDB0003249	C27H30O16	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	IKGXIBQEEMLURG-NVPNHPEKSA-N	No	-1.3	610.153	0
24748	Croscarmellose	D07622		C8H16O8	CC(=O)O.C(C(C(C(C(C=O)O)O)O)O)O	VJHCJDRQFCCTHL-UHFFFAOYSA-N	Yes	NA	240.085	0
4497	nimodipine	"C07267;D00438"	HMDB0014537	C21H26N2O7	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC	UIAGMCDKSXEBJQ-UHFFFAOYSA-N	No	3.1	418.174	0
4499	nisoldipine	"C07699;D00618"	HMDB0014545	C20H24N2O6	CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	VKQFCGNPDRICFG-UHFFFAOYSA-N	No	3.3	388.163	0
148879	1,2-dioctanoyl-sn-glycerol		HMDB0116368	C19H36O5	CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC	ZQBULZYTDGUSSK-KRWDZBQOSA-N	No	5.4	344.256	0
18364099	3-O-METHYLFLUORESCEIN			C21H14O5	COC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)O)C5=CC=CC=C5C(=O)O3	KDXNYSZNOWTPLE-UHFFFAOYSA-N	No	3.7	346.084	0
60778	Mertiatide			C8H13N3O5S	C(C(=O)NCC(=O)O)NC(=O)CNC(=O)CS	RXACEEPNTRHYBQ-UHFFFAOYSA-N	No	-1.9	263.058	0
3062	Cogoxin			C41H64O14	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O	LTMHDMANZUZIPE-UHFFFAOYSA-N	No	1.3	780.43	0
10831	Diperodon			C22H27N3O4	C1CCN(CC1)CC(COC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3	YUGZHQHSNYIFLG-UHFFFAOYSA-N	No	3.7	397.2	0
517045	Sodium acetate			C2H3NaO2	CC(=O)[O-].[Na+]	VMHLLURERBWHNL-UHFFFAOYSA-M	Yes	NA	82.003	0
16760658	Sodium salicylate	"C07587;D00566"		C7H5NaO3	C1=CC=C(C(=C1)C(=O)[O-])O.[Na+]	ABBQHOQBGMUPJH-UHFFFAOYSA-M	Yes	NA	160.014	0
5100	Aurin	C14213		C19H14O3	C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O	FYEHYMARPSSOBO-UHFFFAOYSA-N	No	3.9	290.094	0
6436002	Dalvastatin	D03643		C24H31FO3	CC1=C(C=CC(=C1)C2=C(C(CC(C2)(C)C)(C)C)C=CC3CC(CC(=O)O3)O)F	VDSBXXDKCUBMQC-VUOWKATKSA-N	No	5	386.226	0
6443869	SADG			C41H72O5	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)O	AMRUKLMZDPPJNU-IOLLQWDPSA-N	No	14.3	644.538	0
6436247	herbimycin a			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-GDYSMBPZSA-N	No	1.8	574.289	0
6479384	AC1O57TP			C21H18F3N3O2S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC(=CC=C3)C(F)(F)F)N=C1N	BVHAUFWVAAAUTR-UBKPWBPPSA-N	No	5.2	433.107	0
6479385	AC1O57TS			C21H18F3N3O3S	CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=CC#C)C3=CC=C(C=C3)OC(F)(F)F)N=C1N	LJWZLMBLELBVME-YAXRCOADSA-N	No	5.5	449.102	0
6474458	Augmentin & Ethambutol			C34H52N6O12S	CCC(CO)NCCNC(CC)CO.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.C1C2N(C1=O)C(C(=CCO)O2)C(=O)O	LBLHYELIKXERIV-SSKWHLLDSA-N	Yes	NA	768.336	0
6422010	benzoic formic anhydride			C8H6O3	C1=CC=C(C=C1)C(=O)OC=O	GNNILMDCYQGMRH-UHFFFAOYSA-N	No	1.6	150.032	0
6415703	N,N-dimethylsulfonamide			C2H6NO2S-	CN(C)S(=O)[O-]	SUZDSKMNCIZSIW-UHFFFAOYSA-M	No	-0.5	108.012	-1
6334866	JM1796			C4H10AuNPS+	C[PH+](C)C.C(#N)[S-].[Au+]	YRZRTCITIZNELQ-UHFFFAOYSA-N	Yes	NA	331.994	1
6478682	AC1O56OF			C26H29N5O7	CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC#C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C	QCUZOJBYWQPLIN-MGWVPGDLSA-N	No	0.9	523.207	0
6419979	Salsolinol hydrobromide			C10H14BrNO2	CC1C2=CC(=C(C=C2CCN1)O)O.Br	OGMGXKJQIOUTTB-RGMNGODLSA-N	Yes	NA	259.021	0
6372069	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-VMABKRNASA-N	No	7.4	396.339	0
6435893	cyclosporine			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-KMSBSJHKSA-N	No	7.5	1201.841	0
6419971	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-KKWNAUQJSA-N	No	4.1	874.508	0
6437079	1,25-Dihydroxyvitamin D3			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-MSAPPVOVSA-N	No	5.1	416.329	0
6324605	83905-01-5			C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-ZOFOWXHFSA-N	No	4	748.509	0
6419748	staurosporine			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-UUUCIFKISA-N	No	3.2	466.2	0
6442967	vitamin B12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-UHFFFAOYSA-L	Yes	NA	1354.567	0
6331783	ALENDRONATE SODIUM			C4H13NNaO7P2	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN.[Na]	NLILQNGSPQHASV-UHFFFAOYSA-N	Yes	NA	272.006	0
6442441	DIZOCILPINE MALEATE			C20H19NO4	CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24.C(=CC(=O)O)C(=O)O	QLTXKCWMEZIHBJ-CXGSIYSVSA-N	Yes	NA	337.131	0
6441022	Mycophenolate mofetil hydrochloride	D05094		C23H32ClNO7	CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC.Cl	OWLCGJBUTJXNOF-HDNKIUSMSA-N	Yes	NA	469.187	0
6451257	scopolamine			C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-QBMZJCKTSA-N	No	0.9	303.147	0
6419868	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-WSORPINJSA-N	No	0.3	645.315	0
6420074	STREPTOZOTOCIN			C8H15N3O7	CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O	ZSJLQEPLLKMAKR-BLYWCMIRSA-N	No	-1.4	265.091	0
6426643	Erythromycin C			C36H65NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	MWFRKHPRXPSWNT-SGASLXJQSA-N	No	2.2	719.446	0
6102083	Aurothiomalate			C4H5AuO4S	C(C(C(=O)O)[S-])C(=O)O.[Au+]	XJHSMFDIQHVMCY-UHFFFAOYSA-M	Yes	NA	345.957	0
6426740	Micropenin			C19H18N3O5S-	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]	UWYHMGVUTGAWSP-JKIFEVAISA-M	No	3	400.097	-1
6419707	Retinoate			C20H27O2-	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)[O-])C)C	SHGAZHPCJJPHSC-YCNIQYBTSA-M	No	6.9	299.201	-1
6427057	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-ZLRQRZFZSA-N	No	4.1	874.508	0
6432213	Stigmastan-3-ol, (3.beta.)-			C29H52O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C	LGJMUZUPVCAVPU-BYKIICAPSA-N	No	10.2	416.402	0
6442063	Docosa-2,4,6,8,10,12-hexaenoic acid			C22H32O2	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O	DVSZKTAMJJTWFG-SKCDLICFSA-N	No	8.1	328.24	0
6331794	IBANDRONATE SODIUM			C9H23NNaO7P2	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.[Na]	WQVSHLXLXKMYEW-UHFFFAOYSA-N	Yes	NA	342.085	0
6419940	UNII-E010109G6B			C12H34Br2N2O2	C[N+](C)(C)CCCCCC[N+](C)(C)C.O.O.[Br-].[Br-]	FLMOMVBGUCEQEW-UHFFFAOYSA-L	Yes	NA	398.097	0
6433159	Lutein		HMDB0003233	C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-RTIVXWJOSA-N	No	11	568.428	0
6441444	Zinc-DTPA			C14H18N3O10Zn-3	C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Zn+2]	UVJDUBUJJFBKLD-UHFFFAOYSA-I	Yes	NA	452.028	-3
6420060	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-IWPJVLAASA-N	Yes	NA	713.264	0
6419988	Puromycin dihydrochloride			C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl	MKSVFGKWZLUTTO-GULJTPJQSA-N	Yes	NA	543.176	0
6183357	uteroverdine			C33H34N4O6	CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O	RCNSAJSGRJSBKK-LFKMQHSASA-N	No	2.5	582.248	0
6093241	GOLD SODIUM THIOMALATE			C4H3AuNa2O4S	C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+]	VXIHRIQNJCRFQX-UHFFFAOYSA-K	Yes	NA	389.921	0
6434544	U 46619			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O	LQANGKSBLPMBTJ-WTPHSRJXSA-N	No	3.9	350.246	0
6433141	Cinanserin hydrochloride	D03506		C20H25ClN2OS	CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2.Cl	LXGJPDKYMJJWRB-IERUDJENSA-N	Yes	NA	376.138	0
6435926	Renitek			C24H32N2O9	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O.C(=CC(=O)O)C(=O)O	OYFJQPXVCSSHAI-BMSLDGIRSA-N	Yes	NA	492.211	0
6453218	Magnesium dibutyrate			C8H14MgO4	CCCC(=O)[O-].CCCC(=O)[O-].[Mg+2]	XGIJWNPXLLJTTB-UHFFFAOYSA-L	Yes	NA	198.074	0
6433340	CCRIS 53			C11H9NO3	C1=CC(=CC=C1C=CC=CC=O)[N+](=O)[O-]	BKLWQDSDJBFRDF-TZFCGSKZSA-N	No	2.3	203.058	0
6433169	PHENYLPROPANOLAMINE HYDROCHLORIDE			C9H14ClNO	CC(C(C1=CC=CC=C1)O)N.Cl	DYWNLSQWJMTVGJ-PRCZDLBKSA-N	Yes	NA	187.076	0
6451144	Esmirtazapine maleate	D04055		C21H23N3O4	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4.C(=CC(=O)O)C(=O)O	RPUBHMMISKEXSR-MLCLTIQSSA-N	Yes	NA	381.169	0
6263274	Ceftiofur		HMDB0033533	C19H17N5O7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O	ZBHXIWJRIFEVQY-KSEXSDGBSA-N	No	0.2	523.029	0
6122952	Glucoraphanin		HMDB0038404	C12H23NO10S3	CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	GMMLNKINDDUDCF-JYRVWZFOSA-N	No	-2.1	437.048	0
6102351	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-OJJKZNIHSA-N	No	3.4	804.466	0
6321400	T-2 TOXIN			C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-GOLADLMOSA-N	No	0.9	466.22	0
6099949	Zoledronic acid disodium			C5H8N2Na2O7P2	C1=CN(C=N1)CC(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]	OPQQEYHAVUNQNA-UHFFFAOYSA-L	Yes	NA	315.96	0
6121520	17-DMAG			C32H48N4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC	KUFRQPKVAWMTJO-DCAKUMPVSA-N	No	2	616.347	0
6432478	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-MIQZZRNQSA-N	No	7.4	396.339	0
6419957	Streptomycin sulfate			C42H84N14O36S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	QTENRWWVYAAPBI-YZTFXSNBSA-N	Yes	NA	1456.433	0
6324668	Maculotoxin			C11H17N3O8	C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O	CFMYXEVWODSLAX-QYIGHCJRSA-N	No	-5.9	319.102	0
6448585	KF-17837			C22H28N4O4	CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C=CC3=CC(=C(C=C3)OC)OC)C	UQGGPCQNHJCOPS-PKNBQFBNSA-N	No	3.6	412.211	0
6432511	Benzoylecogonine			C16H19NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O	GVGYEFKIHJTNQZ-PQAZSJQKSA-N	No	-0.3	289.131	0
6433151	Chlorpheniramine maleate			C20H23ClN2O4	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O	DBAKFASWICGISY-WLHGVMLRSA-N	Yes	NA	390.135	0
6442490	12-Hete			C20H32O3	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O	ZNHVWPKMFKADKW-XMWPZNECSA-N	No	5.2	320.235	0
6432492	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-TUFZIJDDSA-N	No	5.7	414.313	0
6398587	carboplatin			C6H14N2O4Pt+4	C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt+4]	BHKICZDKIIDMNR-UHFFFAOYSA-N	Yes	NA	373.06	4
6400441	Octreotide		HMDB0014262	C49H66N10O10S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	DEQANNDTNATYII-RRCPSWKPSA-N	No	1	1018.44	0
6437839	Sphingosine phosphorylcholine			C23H50ClN2O5P	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)N)O.[Cl-]	OKTWQKXBJUBAKS-WQADZSDSSA-N	Yes	NA	500.315	0
6436133	Doramectin			C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-NJPOTTGESA-N	No	4.5	898.508	0
6260974	Tylosin		HMDB0034108	C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-LLMNDNAOSA-N	No	1	915.519	0
6436218	Phyllanthoside			C40H52O17	CC1COC2(CC1OC(=O)C=CC3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)C)O)OC(=O)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O	VOTNXJVGRXZYOA-XFJWYURVSA-N	No	1.6	804.32	0
6481583	(Z)-5-(2-bromovinyl)-2'-deoxyuridine			C11H13BrN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O	ODZBBRURCPAEIQ-IWMFZOCNSA-N	No	-0.4	332.001	0
6338572	Magnesium hydrate			H2MgO	O.[Mg]	ZATZOOLBPDMARD-UHFFFAOYSA-N	Yes	NA	41.996	0
6436131	calcipotriene			C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-OUSHRDKSSA-N	No	4.3	412.298	0
6426741	Cloxacillin sodium			C19H17ClN3O5S-	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]	LQOLIRLGBULYKD-JKIFEVAISA-M	No	3.1	434.058	-1
6473741	Neuquinone			C59H90O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	ACTIUHUUMQJHFO-IHPMXEAGSA-N	No	19.4	862.684	0
6364615	SCHEMBL33811			C29H37NO5	CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	GBOGMAARMMDZGR-IYKJBVLXSA-N	No	3.4	479.267	0
6070971	2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine			C42H82NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	WTJKGGKOPKCXLL-QZQOTICOSA-N	No	13.6	759.578	0
6325757	Oleuropein	C09794	HMDB0035872	C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-WLFYAOHHSA-N	No	-0.4	540.184	0
6328534	Coomassie protein assay reagent			C47H48N3NaO7S2	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3C)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C.[Na+]	RWVGQQGBQSJDQV-UHFFFAOYSA-M	Yes	NA	853.283	0
6436253	Quetiapine fumarate			C29H33N3O10S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	JLWSQVHJLLYDPX-LVEZLNDCSA-N	Yes	NA	615.189	0
6420006	Dihydroergotamine mesylate			C34H41N5O8S	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O	ADYPXRFPBQGGAH-WVVAGBSPSA-N	Yes	NA	679.268	0
6419939	hesperidin			C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-RBSJMJCGSA-N	No	-1.1	610.19	0
6073911	11-Dehydro-txb2			C20H32O6	CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O	KJYIVXDPWBUJBQ-RTYMFESYSA-N	No	2.6	368.22	0
6420041	Zimeldine hydrochloride	D06367		C16H21BrCl2N2O	CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2.O.Cl.Cl	WFUAVXYXJOQWAZ-GVKRCPFFSA-N	Yes	NA	406.021	0
6321405	Isoborneol		"HMDB0035815;HMDB0035819"	C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-MRTMQBJTSA-N	No	2.7	154.136	0
6419944	Lincomycin hydrochloride			C18H35ClN2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.Cl	POUMFISTNHIPTI-DKEHCADZSA-N	Yes	NA	442.19	0
6436138	LIAROZOLE FUMARATE			C21H17ClN4O4	C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4.C(=CC(=O)O)C(=O)O	UCJZBYIUZSFGPV-WLHGVMLRSA-N	Yes	NA	424.094	0
6431315	T-2 TOXIN			C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-BJDCVSBTSA-N	No	0.9	466.22	0
6437067	Fecapentaene 12			C15H22O3	CCC=CC=CC=CC=CC=COCC(CO)O	CQBOBCAMYWRTNO-CFEYUBAXSA-N	No	2.8	250.157	0
6440524	14S,15R-EpETrE			C20H32O3	CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O	JBSCUHKPLGKXKH-KZTFMOQPSA-N	No	5.3	320.235	0
6426893	veratridine			C36H51NO11	CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O	FVECELJHCSPHKY-YYJTUDPASA-N	No	1	673.346	0
6326656	ryanodine			C25H35NO9	CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	JJSYXNQGLHBRRK-HAGUEVJCSA-N	No	-0.5	493.231	0
6438151	concanamycin a			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-HQMSUKCRSA-N	No	6	865.519	0
6474107	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-KUAJCENISA-N	No	-3.9	1228.572	0
6476659	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-XDUMHPPISA-N	No	3.4	804.466	0
6433274	tylosin tartrate			C50H83NO23	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.C(C(C(=O)O)O)(C(=O)O)O	ICVKYYINQHWDLM-YLNALPTESA-N	Yes	NA	1065.536	0
6324632	Ono-1301			C26H24N2O4	C1CC2=C(C=CC=C2OCC(=O)O)C(=C1)CCON=C(C3=CC=CC=C3)C4=CN=CC=C4	WBBLIRPKRKYMTD-SGEDCAFJSA-N	No	4.9	428.174	0
6428659	CAMPESTEROL			C28H48O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	SGNBVLSWZMBQTH-FEGPEKPQSA-N	No	8.8	400.371	0
6433320	Dolichol 20		HMDB0005176	C100H164O	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCO	KEVPZUBEAUSPNJ-OYHKHEHLSA-N	No	36.6	1382.282	0
6435419	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-BXOMOELISA-N	No	4	904.446	0
6436057	Prochlorperazine maleate			C24H28ClN3O4S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(=CC(=O)O)C(=O)O	ZYSCHNVPUOSLNC-BTJKTKAUSA-N	Yes	NA	489.149	0
6441188	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-RDHSGEKBSA-N	No	4	718.153	0
6426851	3-Methylbutyrylcarnitine		HMDB0000688	C12H23NO4	CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	IGQBPDJNUXPEMT-UHFFFAOYSA-N	No	1.6	245.163	0
6400179	NSC220089			C4H12I3N	C[N+](C)(C)C.I[I-]I	RLEPOMATZDXXRE-UHFFFAOYSA-N	Yes	NA	454.81	0
6443029	Milbemycin beta2			C33H50O7	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C(C4(CC(C(=CC4C(=O)O3)C)OC)O)CO)C)C)C	PGFGQERXTDRVHO-SVHMSXJUSA-N	No	4.7	558.356	0
6437828	Pga2 isopropyl ester			C23H36O4	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)OC(C)C)O	MYNMJEGQTXQGKQ-RXMNKVFOSA-N	No	4.7	376.261	0
6435927	Mupirocin calcium			C52H86CaO18	CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)[O-])C)C(C)O.CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)[O-])C)C(C)O.[Ca+2]	HAXVBVDETFUQGV-LNQHITRNSA-L	Yes	NA	1038.544	0
6399253	cefdinir			C14H13N5O5S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	RTXOFQZKPXMALH-RWFJUVPESA-N	No	0	395.036	0
6432729	CHOLESTANOL			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-JKUMBUQESA-N	No	9.4	388.371	0
6432481	Coke			C17H21NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC	ZPUCINDJVBIVPJ-CVSAEHQPSA-N	No	2.3	303.147	0
6432494	scopolamine			C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-YOHVKPHQSA-N	No	0.9	303.147	0
6473739	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-SGXMQRQHSA-N	No	4	904.446	0
6102371	Aureotan			C6H11AuO5S	C(C1C(C(C(C(O1)[S-])O)O)O)O.[Au+]	XHVAWZZCDCWGBK-BMZZJELJSA-M	Yes	NA	391.999	0
6379314	C-6 NBD Ceramide			C30H49N5O6	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O	HZIRBXILQRLFIK-OBGWFSINSA-N	No	7.3	575.368	0
6420045	Antimycin A			C28H40N2O9	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	UIFFUZWRFRDZJC-KSVNMYRZSA-N	No	5.3	548.273	0
6441712	Luprostiol			C21H29ClO6S	C1C(C(C(C1O)SCC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O	KFUDFIMHDRJVLV-OZCLATTGSA-N	No	2.9	444.137	0
6426933	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-PDJKBHKBSA-N	No	3.4	804.466	0
6394998	NSC612113			C38H42N4O6	C=CCN1CCC23C4C(=NN=C5CCC6(C7CC8=C9C6(C5OC9=C(C=C8)O)CCN7CC=C)O)CCC2(C1CC1=C3C(=C(C=C1)O)O4)O	AJPSBXJNFJCCBI-XCKRHRGHSA-N	No	4	650.31	0
6452955	aniline nitrate			C6H8N2O3	C1=CC=C(C=C1)N.[N+](=O)(O)[O-]	GUQAPPPKAMUNSP-UHFFFAOYSA-N	Yes	NA	156.053	0
6433489	Aescusan			C110H172O48	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C.CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	YFESOSRPNPYODN-RSMWSHJLSA-N	Yes	NA	2262.105	0
6447131	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-OLHLVPFQSA-N	No	3.8	809.448	0
6440793	11R,12S-EpETrE			C20H32O3	CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O	DXOYQVHGIODESM-MFYAFOOZSA-N	No	5.4	320.235	0
6086269	Diniconazole			C15H17Cl2N3O	CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	FBOUIAKEJMZPQG-MLPAPPSSSA-N	No	4.2	325.075	0
6450460	73989-17-0			C44H66O14	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)OC1	UWHFYBDCEDSMAI-ZYARWCFOSA-N	No	2.4	818.445	0
6474983	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-ICZXYWASSA-N	No	1	915.519	0
6435921	Paroxetine maleate			C23H24FNO7	C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C(=CC(=O)O)C(=O)O	AEIUZSKXSWGSRU-QXGDPHCHSA-N	Yes	NA	445.154	0
6436187	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-KFKPYADVSA-N	No	2	280.167	0
6328608	Ziagen			C14H18N6O	C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N	MCGSCOLBFJQGHM-HNHGDDPOSA-N	No	0.9	286.154	0
6337499	DD 003			AlCoCrMoNiTiW	[Al].[Ti].[Cr].[Co].[Ni].[Mo].[W]	YJZQDFSAEOALKS-UHFFFAOYSA-N	Yes	NA	525.595	0
6427143	5.beta.-Pregnane-3.alpha.,20.alpha.-diol			C21H36O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	YWYQTGBBEZQBGO-IXHODDJLSA-N	No	5.2	320.272	0
6438149	11-Dehydro-txb2			C20H32O6	CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O	KJYIVXDPWBUJBQ-SLQLHLDPSA-N	No	2.6	368.22	0
6442491	Milbemycin alpha6			C39H58O10	CCCCC(C)C(=O)OC1C(C(OC2(C1O)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)C)C)C	PPVRJCXEIBRCDT-JRQFSZRCSA-N	No	4.7	686.403	0
6438816	14,15-Episulfide eicosatrienoic acid			C20H32O2S	CCCCCC1C(S1)CC=CCC=CCC=CCCCC(=O)O	FUMNQBDBOXEMAE-FRIOHRSFSA-N	No	6.1	336.212	0
6439382	Reveromycin A			C36H52O11	CCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)O	ZESGNAJSBDILTB-QYXLSQDFSA-N	No	5.9	660.351	0
6449855	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-ARBMFGAVSA-N	No	4	718.153	0
6321414	cefpodoxime proxetil			C21H27N5O9S2	CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC	LTINZAODLRIQIX-ZFEISNGRSA-N	No	0.6	557.125	0
6439352	133364-63-3			C25H29FN4O7	C1CCN2C(=NC(=O)N(C2=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C1.C(=CC(=O)O)C(=O)O	GVSYIVYQDRVBAL-BTJKTKAUSA-N	Yes	NA	516.202	0
6364620	Oligomycin			C45H74O11	CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	MNULEGDCPYONBU-VVXVDZGXSA-N	No	7.1	790.523	0
6433553	Filipin			C35H58O11	CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O	IMQSIXYSKPIGPD-ZPXVTHDFSA-N	No	3.2	654.398	0
6245985	Garcinol		HMDB0039154	C38H50O6	CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C	DTTONLKLWRTCAB-QNEJGDQOSA-N	No	10.3	602.361	0
6443569	Cysteinylcobalamin			C65H94CoN14O16PS	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.C(C(C(=O)O)N)[S-].[Co+3]	WRRSSUKQMMVXTQ-UHFFFAOYSA-K	Yes	NA	1448.576	0
6335620	Sodium mezlocillin			C21H25N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C.[Na]	SGVORSZSYKDVFT-ZBJAFUORSA-N	Yes	NA	562.104	0
6148658	6805-41-0			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-RMORIDSASA-N	No	0.7	1130.551	0
6125514	CEFPIROME			C22H22N6O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]	DKOQGJHPHLTOJR-YSMPRRRNSA-N	No	0.9	514.109	0
6419968	Prestwick_510			C23H52N6O25S3	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	KWBUARAINLGYMG-BNAHOEIWSA-N	Yes	NA	908.214	0
6473881	parthenolide	C07609		C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-SLXBATTESA-N	No	2.3	248.141	0
6321303	UNII-GSL05Y1MN6	D02101		C36H50N2O15P2	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.O.OP(=O)(O)O.OP(=O)(O)O	DKSZLDSPXIWGFO-BLOJGBSASA-N	Yes	NA	812.269	0
6364669	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-GZQRUAOLSA-N	No	2	280.167	0
6443028	Milbemycin alpha7			C39H58O10	CCCCC(C)C(=O)OC1C(C(OC2(C1O)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)CC)C	PBHMHYCTLBOOTP-REDVCPGTSA-N	No	4.7	686.403	0
6096959	Magnesium monophosphate			H4MgO8P2	OP(=O)(O)[O-].OP(=O)(O)[O-].[Mg+2]	QQFLQYOOQVLGTQ-UHFFFAOYSA-L	Yes	NA	217.923	0
6420034	Sisomicin sulfate			C38H84N10O34S5	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	CIKNYWFPGZCHDL-UHFFFAOYSA-N	Yes	NA	1384.375	0
6434754	Demethyldoxepin hydrochloride			C17H18ClNO	C1C2=CC=CC=C2C(=CCC[NH3+])C3=CC=CC=C3O1.[Cl-]	XWAPSMVWLAWJAW-SOCRLDLMSA-N	Yes	NA	287.108	0
6478437	dieldrin			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-DBVJWRAGSA-N	No	3.7	379.868	0
6324633	mastoparan			C70H131N19O15	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)N)N	MASXKPLGZRMBJF-MVSGICTGSA-N	No	1	1478.007	0
6433384	3709-43-1			C14H8N2Na2O10S2	C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]	SDCDTWFAOKXZHD-SEPHDYHBSA-L	Yes	NA	473.942	0
6419954	6209-17-2	D00871		C8H11N2NaO4S	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.O.[Na+]	IHCDKJZZFOUARO-UHFFFAOYSA-M	Yes	NA	254.034	0
6432315	Ammonium hydrogen tartrate			C4H9NO6	C(C(C(=O)[O-])O)(C(=O)O)O.[NH4+]	ZMFVLYPTTFPBNG-UHFFFAOYSA-N	Yes	NA	167.043	0
6429274	(E)-2-epi-beta-caryophyllene	C20478		C15H24	CC1=CCCC(=C)C2CC(C2CC1)(C)C	NPNUFJAVOOONJE-QWAJQTJBSA-N	No	4.4	204.188	0
6440152	Docosahexaenoic acid, ethyl ester			C24H36O2	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC	TYLNXKAVUJJPMU-DNKOKRCQSA-N	No	8.7	356.272	0
6450208	Cytolipin H			C48H91NO13	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	VOZHMDQUIRUFQW-AIRKALMMSA-N	No	10.2	889.649	0
6324613	Rel-Ethylketazocine			C19H25NO2	CCC12CCN(C(C1C)C(=O)C3=C2C=C(C=C3)O)CC4CC4	SEJUQQOPVAUETF-LLSQANQASA-N	No	4	299.189	0
6436017	1-Popc			C42H82NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	WTJKGGKOPKCXLL-MRCUWXFGSA-N	No	13.6	759.578	0
6437370	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-PKUCKEGBSA-N	No	2.5	791.482	0
6432495	Vomitoxin			C15H20O6	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO	LINOMUASTDIRTM-LMJBVPRVSA-N	No	-0.7	296.126	0
6348564	UNII-DK0IVR1IZJ			C7H16NO5P	C(CCC(C(=O)O)N)CCP(=O)(O)O	MYDMWESTDPJANS-LURJTMIESA-N	No	-3.6	225.077	0
6440849	Diammonium fumarate			C4H10N2O4	C(=CC(=O)O)C(=O)O.N.N	CKKXWJDFFQPBQL-SEPHDYHBSA-N	Yes	NA	150.064	0
6435810	Seocalcitol			C30H46O3	CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	LVLLALCJVJNGQQ-QMWUBLQMSA-N	No	5.8	454.345	0
6451521	Copper citrate			C12H10Cu3O14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Cu+2].[Cu+2].[Cu+2]	STDMRMREKPZQFJ-UHFFFAOYSA-H	Yes	NA	568.794	0
6432434	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-IOPHTFFYSA-N	No	4.4	332.235	0
6432519	Dihydroquinine			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-LFDRZELQSA-N	No	3.1	326.199	0
6419987	ifenprodil tartrate			C25H33NO8	CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O	FFYMSFGBEJMSFP-UHFFFAOYSA-N	Yes	NA	475.221	0
6474110	Ostreogrycin a			C28H35N3O7	CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	DAIKHDNSXMZDCU-YKOULBBISA-N	No	2.5	525.248	0
6426612	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-VBLNINTLSA-N	No	3.6	868.566	0
6419959	Tetrahydroalstonine			C21H24N2O3	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45	GRTOGORTSDXSFK-WADGIJBFSA-N	No	2.7	352.179	0
6426742	Dicloxacillin sodium			C19H16Cl2N3O5S-	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]	YFAGHNZHGGCZAX-JKIFEVAISA-M	No	3.6	468.019	-1
6323474	PLASTOQUINONE 9			C53H80O2	CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C	FKUYMLZIRPABFK-XYQIIERLSA-N	No	18.2	748.616	0
6452935	UNII-713X54F8SW			C8H8CaN2O8S2	CC1=CC(=NS(=O)(=O)O1)[O-].CC1=CC(=NS(=O)(=O)O1)[O-].[Ca+2]	BSGNIBMMMFYKOB-UHFFFAOYSA-L	Yes	NA	363.935	0
6439526	14,15-Dihydroxy-5,8,11-eicosatrienoic acid			C20H34O4	CCCCCC(C(CC=CCC=CCC=CCCCC(=O)O)O)O	SYAWGTIVOGUZMM-JFGLUDJCSA-N	No	4.3	338.246	0
6478017	OLEANDRIN			C32H48O9	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O	JLPDBLFIVFSOCC-KYYHTQDCSA-N	No	2.4	576.33	0
6452127	lupinidine			C15H26N2	C1CCN2CC3CC(C2C1)CN4C3CCCC4	SLRCCWJSBJZJBV-PYHGIMPFSA-N	No	2.5	234.21	0
6434191	mezerein			C38H38O10	CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8	DLEDLHFNQDHEOJ-CSWXFLMBSA-N	No	3.8	654.246	0
6335504	D609			C11H16KOS2	C1CC2C(C1)C3CC2CC3OC(=S)S.[K]	YFUFHKMDCZBHMY-UHFFFAOYSA-N	Yes	NA	267.028	0
6324660	Resiniferatoxin			C37H40O9	CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	DSDNAKHZNJAGHN-VQBCBPMFSA-N	No	4.5	628.267	0
6450501	7-Phenyl-7-(3-pyridyl)-6-heptenoic acid			C18H19NO2	C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CC=NC=C2	LTONXWVJNJCULL-MFOYZWKCSA-N	No	4	281.142	0
6432460	Inegerrimine			C18H25NO5	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C	HKODIGSRFALUTA-PKCCZVHDSA-N	No	1.1	335.173	0
6438970	4-Amidinophenyl cinnamate			C16H14N2O2	C1=CC=C(C=C1)C=CC(=O)OC2=CC=C(C=C2)C(=N)N	SYMNKMKOTLVJCE-IZZDOVSWSA-N	No	2.7	266.106	0
6438448	83643-94-1			C29H34O14	C1=CC(=C(C=C1C=CCC#CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	NKCXUXCXXINIMN-DBMAEGAXSA-N	No	-0.1	606.195	0
6435207	enprostil			C23H28O6	COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O	PTOJVMZPWPAXER-IYVQAKMESA-N	No	1.3	400.189	0
6440208	isopropyl unoprostone			C25H44O5	CCCCCCCC(=O)CCC1C(CC(C1CC=CCCCC(=O)OC(C)C)O)O	XXUPXHKCPIKWLR-IZYGNDRDSA-N	No	4.9	424.319	0
6432574	AC1O5EJQ			C4H13Cl2N	C[N+](C)(C)C.Cl.[Cl-]	SQAVHYGURRZGTB-UHFFFAOYSA-M	Yes	NA	145.043	0
6438135	122021-74-3			C36H28MgO16	C1=CC(=C(C=C1CC(C(=O)[O-])OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)[O-])O)O.[Mg+2]	ANUBYMNVOPVATP-OAZHBLANSA-L	Yes	NA	740.123	0
6432151	Vincachron			C21H26N2O3	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O	RXPRRQLKFXBCSJ-DQVLVPHSSA-N	No	2.9	354.194	0
6367906	Globotriaosylsphingosine from porcine blood			C36H67NO17	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)N)O	GRGNVOCPFLXGDQ-CCEZHUSRSA-N	No	-0.6	785.441	0
6438507	1alpha,25-Dihydroxy-previtamin D3			C27H44O3	CC1=C(CC(CC1O)O)C=CC2=CCCC3(C2CCC3C(C)CCCC(C)(C)O)C	DOIZGAFWGREMOD-BJGFKTPISA-N	No	4.8	416.329	0
6124212	Cynarine			C25H24O12	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O	YDDUMTOHNYZQPO-FCXRPNKRSA-N	No	1.5	516.127	0
6435809	GADOVERSETAMIDE			C20H34GdN5O10	COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	HBEAOBRDTOXWRZ-UHFFFAOYSA-K	Yes	NA	662.155	0
6321429	Indolapril			C24H34N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O	VXFJYXUZANRPDJ-MQBSTWLZSA-N	No	2	430.247	0
6436289	jasplakinolide			C36H45BrN4O6	CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C	GQWYWHOHRVVHAP-HZIRKPFGSA-N	No	5.6	708.252	0
6438333	plastochromanol 8			C53H82O2	CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O	PTMZTTPJFDLIOR-HCCCIJMNSA-N	No	18.2	750.631	0
6432105	hydroquinidine			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-LHFMAAMQSA-N	No	3.1	326.199	0
6443678	1,2-Plpf			C46H78FN2O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	WXJCTJXZGXSRDD-XZBBILGWSA-N	No	10.9	916.523	0
6453224	Levair			AlNa3O8P2	[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Al+3]	ZQKXOSJYJMDROL-UHFFFAOYSA-H	Yes	NA	285.858	0
6436291	Leptomycin B			C33H48O6	CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C	YACHGFWEQXFSBS-NRQIOVFOSA-N	No	7.9	540.345	0
6433191	AMBREIN			C30H52O	CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(C)C	BIADSXOKHZFLSN-YEUOVSOVSA-N	No	9.6	428.402	0
6442175	Tylosin, hydrochloride			C46H78ClNO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.Cl	OLLVTRJWJCUNEY-KWIMZRENSA-N	Yes	NA	951.496	0
6441677	Glucopsychosine			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-SKXACSAKSA-N	No	3.7	461.335	0
6439509	Avitriptan fumarate	D03014		C26H34N6O7S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC.C(=CC(=O)O)C(=O)O	FMXXORRZIQGUIN-WLHGVMLRSA-N	Yes	NA	574.221	0
6451797	4192-14-7			C15H13I2NO4	C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC(=C(C(=C2)I)O)I	LROTZSUGDZPWDN-ZDUSSCGKSA-N	No	1.1	524.893	0
6440434	Neopetasin			C20H28O3	CC=C(C)C(=O)OC1CCC2=CC(=O)C(CC2(C1C)C)C(=C)C	ISTBXSFGFOYLTM-RSYQGVQLSA-N	No	4.6	316.204	0
6440490	9,9'-Di-cis-zeta-carotene	C15857	HMDB0003063	C40H60	CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C	BIWLELKAFXRPDE-ZURBLSRNSA-N	No	15.5	540.47	0
6419966	oleandomycin phosphate			C35H64NO16P	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C.OP(=O)(O)O	RLPCJGKQKFMBEI-QLHITYPPSA-N	Yes	NA	785.396	0
6426938	Methyllycaconitine			C37H50N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	XLTANAWLDBYGFU-SCAXRLHISA-N	No	1	682.347	0
6392391	midecamycin			C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	DMUAPQTXSSNEDD-IWHORCFHSA-N	No	2.6	813.451	0
6441229	N(4)-Oleylcytosine arabinoside			C27H47N3O5	CCCCCCCCC=CCCCCCCCCNC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O	LHEGPXCSOZGQCV-AXQAKGHFSA-N	No	6.2	493.352	0
6427035	.alpha.-Zearalenol			C18H24O5	CC1CCCC(CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O)O	FPQFYIAXQDXNOR-FLBVUZLHSA-N	No	4	320.162	0
6443310	PGF-mum			C18H30O6	C1C(C(C(C1O)CC=CCC(=O)O)CCC(=O)CCCCCO)O	MBJNKTSSQMIPIF-TUXBEBCXSA-N	No	0.4	342.204	0
6122729	isoalliin		HMDB0029441	C6H11NO3S	CC=CS(=O)CC(C(=O)O)N	OKYHUOHBRKWCQJ-IHWYPQMZSA-N	No	-3.4	177.046	0
6419536	budralazine	D01997		C14H16N4	CC(=CC(=NNC1=NN=CC2=CC=CC=C21)C)C	DQGFCLJXYFXXIJ-LFIBNONCSA-N	No	3.1	240.137	0
6435752	SERGOLEXOLE MALEATE	D05829		C30H40N2O7	CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC4CCC(CC4)OC)C5=C2C1=CC=C5.C(=CC(=O)O)C(=O)O	AWRYUNKJBYLYFR-VRUJKGOYSA-N	Yes	NA	540.284	0
6432746	hexestrol			C18H22O2	CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O	PBBGSZCBWVPOOL-QNSVNVJESA-N	No	5.2	270.162	0
6441213	Liga 20			C57H97Cl2N3O31	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C(Cl)Cl)O	CQCBGDOXLXRPIU-WUKNDPDISA-N	No	-3.1	1389.548	0
6172953	trilinoelaidin			C57H98O6	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	HBOQXIRUPVQLKX-MWJBUCGGSA-N	No	20.3	878.736	0
6475943	Pseudolaric acid B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-YDRCMHEVSA-N	No	2.3	432.178	0
6441850	CL 115574			C22H38O5	CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)CO)O)O	KZRFFIVMBRBAAB-CFZYSXGVSA-N	No	2.8	382.272	0
6438366	thromboxane A2, carbocyclic			C22H36O3	CCCCCC(C=CC1CC2CC(C2)C1CC=CCCCC(=O)O)O	ZIWNJZLXPXFNGN-WZVVFKISSA-N	No	5.5	348.266	0
6321388	LASIOCARPINE			C21H33NO7	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O	QHOZSLCIKHUPSU-PNFBIMPKSA-N	No	0.5	411.226	0
6444090	IVMPO4			C48H75O17P	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OP(=O)(O)O)OC)OC)C)C	AHBNYVFRDZDQBZ-NUEMJPNFSA-N	No	3	954.474	0
6426871	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-FYRQRRGPSA-N	No	-0.1	631.299	0
6441042	UNII-ARE7BT6602			C21H36O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)OC	RGZAEYWCXILWFX-NVRZHKMMSA-N	No	3.3	368.256	0
6398956	3-sulfinoalanine		HMDB0000996	C3H6NO4S-	C(C(C(=O)O)N)S(=O)[O-]	ADVPTQAUNPRNPO-REOHCLBHSA-M	No	-4.7	152.002	-1
6449854	U 75302			C22H35NO3	CCCCCC=CCC(C=CC1=NC(=CC=C1)CC(CCCCO)O)O	JNBOAUIJLDEICX-LJCAKPRGSA-N	No	4.1	361.262	0
6262677	3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-(octadec-9-enoyloxy)propyl octadec-9-enoate			C42H79O10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC	DSNRWDQKZIEDDB-XPWSMXQVSA-N	No	12.5	774.541	0
6437591	Phendimetrazine hydrochloride	D08348		C12H18ClNO	CC1C(OCCN1C)C2=CC=CC=C2.Cl	OOQWOQSMHKWCEB-XOZOLZJESA-N	Yes	NA	227.108	0
6301202	ABTS			C18H18N4O6S4	CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC	ZTOJFFHGPLIVKC-XPWSMXQVSA-N	No	2.5	514.011	0
6420001	Pepstatin A			C34H63N5O9	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O	FAXGPCHRFPCXOO-IIUGRXINSA-N	No	3	685.463	0
6432008	Methyl jasmonate			C13H20O3	CCC=CCC1C(CCC1=O)CC(=O)OC	GEWDNTWNSAZUDX-XKFHPXPTSA-N	No	1.9	224.141	0
6443961	Sch 37644			C49H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)OC(=O)C)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)C(C)(C)C)(C)O)N(C)C)OC(=O)C)CC=O)C)C)COC(=O)C	VMUBYQIHWUUVRJ-GGNBEDJHSA-N	No	4.7	951.519	0
6439223	100667-78-5			C40H54O5	CC1=CC(=O)CC(C1(CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C=C2C(CC(CC2(C)O)O)(C)C)C)C)O)(C)C	NBAOGGCOLYTLDU-XFULSKPLSA-N	No	7.3	614.397	0
6450278	(Z)-Guggulsterone			C21H28O2	CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	WDXRGPWQVHZTQJ-OSJVMJFVSA-N	No	3.9	312.209	0
6379755	Cholesteryl linolelaidate			C45H76O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	NAACPBBQTFFYQB-TVYVBBRWSA-N	No	15.9	648.585	0
6436285	fostriecin			C19H27O9P	CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)O)O	ZMQRJWIYMXZORG-GZIFKOAOSA-N	No	-0.5	430.139	0
6012882	86701-10-2			C30H49N5O6	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O	HZIRBXILQRLFIK-SDXDJHTJSA-N	No	7.3	575.368	0
6441998	89771-93-7			C37H46N6O10S2	CC1=C(NC(=C1CCC(=O)NCCS(=O)(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)NCCS(=O)(=O)O)C=C4C(=C(C(=O)N4)C)C=C	BXTIMASCUMQAFQ-VYTBREFCSA-N	No	0.2	798.272	0
6439793	86701-33-9			C27H44O4	CC(CC(CC(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	NHRGJVVEKNHIIE-CYILUZBGSA-N	No	3.9	432.324	0
6420066	levobunolol hydrochloride			C17H26ClNO3	CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl	DNTDOBSIBZKFCP-UTONKHPSSA-N	Yes	NA	327.16	0
6437861	Tetraspasmin-Lefa	D07879		C24H32ClNO4	CCOC1=C(C=C(C=C1)C=C2C3=CC(=C(C=C3CCN2)OCC)OCC)OCC.Cl	JBFLYOLJRKJYNV-MASIZSFYSA-N	Yes	NA	433.202	0
6324606	Neuromedin B			C52H73N15O12S	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN	YPFNACALNKVZNK-MFNIMNRCSA-N	No	-1.6	1131.528	0
6449152	GR95030X			C25H26F2N2O4	CC(C)C1=NC(=C(N1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F	GQOQQDINYJTQDY-VAWYXSNFSA-N	No	3.5	456.186	0
6449787	Lucensomycin			C36H53NO13	CCCCC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	MUAOHYJGHYFDSA-AGEHBSRGSA-N	No	0.1	707.352	0
6438166	N,N-DMS			C20H41NO2	CCCCCCCCCCCCCC=CC(C(CO)N(C)C)O	YRXOQXUDKDCXME-QWKHPXNBSA-N	No	6.3	327.314	0
6441453	Maleic acid-vinylmethyl ether polymer			C7H10O5	COC=C.C(=CC(=O)O)C(=O)O	HHEHWCIYDICHCG-ODZAUARKSA-N	Yes	NA	174.053	0
6419891	19115-49-2			C6H10O3	CC1(CCOC(=O)C1)O	JYVXNLLUYHCIIH-ZCFIWIBFSA-N	No	-0.3	130.063	0
6427285	20-Isocholesterol acetate		HMDB0003822	C29H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	XUGISPSHIFXEHZ-JUTJDYIZSA-N	No	9.1	428.365	0
6439330	132173-07-0			C23H35Cl2N	CCN(CC=CC1=CC(=C(C=C1)C2CCCCC2)Cl)C3CCCCC3.Cl	HKHPCMBPASXYGP-KVVVOXFISA-N	Yes	NA	395.215	0
6436140	UNII-EWP54G0J8F			C21H16N4O8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C=CC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]	LHNIIDJCEODSHA-OQRUQETBSA-N	No	2.2	516.041	0
6051497	14-Deoxy-11,12-didehydroandrographolide			C20H28O4	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O	XMJAJFVLHDIEHF-AATRIKPKSA-N	No	3.2	332.199	0
6419972	josamycin			C42H69NO15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	XJSFLOJWULLJQS-ZQXIYRAGSA-N	No	2.9	827.467	0
6439547	17,17-Dimethylprostaglandin E2			C22H36O5	CCCC(C)(C)CC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	JQICXPHYGHAQCO-SWKZIXBFSA-N	No	3.7	380.256	0
6439577	16-Iodo-9-hexadecenoic acid			C16H29IO2	C(CCCC=CCCCCCCI)CCCC(=O)O	JESVWFGZYQLYSQ-HNQUOIGGSA-N	No	6.9	380.121	0
6449967	14-hydroxy-4,14-retro-retinol			C20H30O2	CC1=CCCC(C1=CC=C(C)C=CC=C(C)C(CO)O)(C)C	PCRZONNRANOQPA-WBWVJYLOSA-N	No	4.6	302.225	0
6431015	Cedr-8-ene		HMDB0059695	C15H24	CC1CCC2C13CC=C(C(C3)C2(C)C)C	IRAQOCYXUMOFCW-OSFYFWSMSA-N	No	4.6	204.188	0
6433427	NIFURATEL	D01050		C10H11N3O5S	CSCC1CN(C(=O)O1)N=CC2=CC=C(O2)[N+](=O)[O-]	SRQKTCXJCCHINN-NYYWCZLTSA-N	No	0.7	285.042	0
6438797	IQNP			C18H22INO3	C1CN2CCC1C(C2)OC(=O)C(CC=CI)(C3=CC=CC=C3)O	MMUQVFDMUDOFSH-ONNFQVAWSA-N	No	3.2	427.064	0
6433088	senkyunolide I			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-RUDMXATFSA-N	No	0.5	224.105	0
6420080	3-alpha-hydroxy-5-beta-androstan-17-one			C19H30O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O	QGXBDMJGAMFCBF-WRZMNKJASA-N	No	3.7	290.225	0
6433325	PSYCHOSINE			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-COTUJBGDSA-N	No	3.7	461.335	0
6419901	picrotoxinin			C15H16O6	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C	PIMZUZSSNYHVCU-LRQBLGHVSA-N	No	0.5	292.095	0
6438352	CGS-12066A maleate			C21H21F3N4O4	CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4.C(=CC(=O)O)C(=O)O	ZBPAHEUAJMCLRD-BTJKTKAUSA-N	Yes	NA	450.151	0
6443047	(E)-oct-1-en-1-ol			C8H16O	CCCCCCC=CO	MDVPRIBCAFEROC-BQYQJAHWSA-N	No	3.9	128.12	0
6420200	methyl beta-D-mannopyranoside			C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-ULQPCXBYSA-N	No	-2.2	194.079	0
6435500	lambda-Cyhalothrin			C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C	ZXQYGBMAQZUVMI-QQDHXZELSA-N	No	6.1	449.101	0
6475629	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-BFFCMSJVSA-N	No	2.5	791.482	0
6442276	Da 1131			C18H27N3O6S2	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C=CCNS(=O)(=O)C)C(=O)O)C(C)O	UXCCOLVNQUBDAJ-FGQVXFQSSA-N	No	-2.5	445.134	0
6439768	CHEMBL150583			C20H22O2	CC1=C(C(CCC1)(C)C)C=CC#CC2=CC(=CC=C2)C(=O)O	LIFPWEGANPHLQB-LFYBBSHMSA-N	No	5	294.162	0
6419880	Butirosin disulfate salt			C21H45N5O20S2	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N.OS(=O)(=O)O.OS(=O)(=O)O	JBEJXNWZBGTDKN-OJBGRLICSA-N	Yes	NA	751.21	0
6439105	12R,13S-Dihepe			C20H30O4	CCC=CCC=CC(C(C=CC=CCC=CCCCC(=O)O)O)O	XJVATZRQYYFGGW-FSCDWANNSA-N	No	3.4	334.214	0
6057875	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-YLTFDBFKSA-N	No	-1.3	665.305	0
6419912	Didromycin			C42H88N14O36S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	CZWJCQXZZJHHRH-YZTFXSNBSA-N	Yes	NA	1460.465	0
6436628	cefprozil	D00261		C18H21N3O6S	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O	ALYUMNAHLSSTOU-CIRGZYLNSA-N	Yes	NA	407.115	0
6097197	102185-33-1			C8H4BrClNNa2O4P	C1=CC(=C(C2=C1NC=C2OP(=O)([O-])[O-])Cl)Br.[Na+].[Na+]	OAZUOCJOEUNDEK-UHFFFAOYSA-L	Yes	NA	368.855	0
6433205	METHYLAZOXYMETHANOL	C02390		C2H6N2O2	C[N+](=NCO)[O-]	BJNBRIBHKLJMAG-ARJAWSKDSA-N	No	-0.8	90.043	0
6437384	Simmondsin			C16H25NO9	COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O	KURSRHBVYUACKS-XGYNEUJOSA-N	No	-3.3	375.153	0
6367300	NCGC00014050			C20H18N2NaO5	CCC(C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)CO)(C(=O)O)O.[Na]	PBJLMBQVBUDNJL-BDQAORGHSA-N	Yes	NA	389.111	0
6427970	methyl (+)-7-isojasmonate	C16318		C13H20O3	CCC=CCC1C(CCC1=O)CC(=O)OC	GEWDNTWNSAZUDX-KWKBKKAHSA-N	No	1.9	224.141	0
6443339	Desmethylxanthohumol	C16416	HMDB0030610	C20H20O5	CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)O)C	FUSADYLVRMROPL-UXBLZVDNSA-N	No	4.7	340.131	0
6434009	13,14-Dihydro PGF2a		HMDB0004239	C20H36O5	CCCCCC(CCC1C(CC(C1CC=CCCCC(=O)O)O)O)O	LLQBSJQTCKVWTD-QPJJXVBHSA-N	No	3.2	356.256	0
6426860	MLS000876959		HMDB0127356	C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O	ODBRNZZJSYPIDI-UHFFFAOYSA-N	No	-0.2	448.101	0
6442222	SR 31747A			C23H35Cl2N	CCN(CC=CC1=CC(=C(C=C1)C2CCCCC2)Cl)C3CCCCC3.Cl	HKHPCMBPASXYGP-RRABGKBLSA-N	Yes	NA	395.215	0
6410797	MLS000028572			C17H23ClN4O	CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3.Cl	GHKABPDNWHXLHG-UHFFFAOYSA-N	Yes	NA	334.156	0
6436022	fumagillin			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-HTYDLQADSA-N	No	4	458.23	0
6419984	Metaraminol bitartrate			C13H19NO8	CC(C(C1=CC(=CC=C1)O)O)N.C(C(C(=O)O)O)(C(=O)O)O	VENXSELNXQXCNT-YDYUUSCQSA-N	Yes	NA	317.111	0
6453340	Dianisidine sulfate			C14H18N2O6S	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.OS(=O)(=O)O	FLEWUPIINGXQFU-UHFFFAOYSA-N	Yes	NA	342.089	0
6432178	Fucosterol			C29H48O	CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	OSELKOCHBMDKEJ-VFZHZRQBSA-N	No	8.9	412.371	0
6101956	Tropine			C8H15NO	CN1C2CCC1CC(C2)O	CYHOMWAPJJPNMW-RNFRBKRXSA-N	No	0.8	141.115	0
6477715	Fenistil			C24H28N2O4	CC(C1=CC=CC=N1)C2=C(CC3=CC=CC=C32)CCN(C)C.C(=CC(=O)O)C(=O)O	SWECWXGUJQLXJF-WLHGVMLRSA-N	Yes	NA	408.205	0
6473883	Dirithromycin	D03865		C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-DWIOZXRMSA-N	No	4.2	834.545	0
6444542	Perazine maleate			C24H29N3O4S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O	UASWVXBJEDDYKU-WLHGVMLRSA-N	Yes	NA	455.188	0
6418719	FERROZINE			C20H13N4NaO6S2	C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)O.[Na+]	ZGVNYCXXBQPDPQ-UHFFFAOYSA-M	Yes	NA	492.017	0
6440792	UNII-3T51J24N1F			C21H22ClNO5	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl.C(=CC(=O)O)C(=O)O	FGHVSEXHEAUJBT-HFNHQGOYSA-N	Yes	NA	403.119	0
6436599	2-Aminoethyl oleate			C20H39NO2	CCCCCCCCC=CCCCCCCCC(=O)OCCN	VPHOSDZKGZRSAI-KTKRTIGZSA-N	No	6.7	325.298	0
6436128	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-SWSPHLSKSA-N	No	3.6	868.566	0
6435782	DALFOPRISTIN			C34H50N4O9S	CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	SUYRLXYYZQTJHF-RJUFQJKESA-N	No	2.2	690.33	0
6451477	Oxepin			C6H6O	C1=CC=COC=C1	ATYBXHSAIOKLMG-UHFFFAOYSA-N	No	1.7	94.042	0
6454358	62152-17-4			C22H25N3O5S	CCN(C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3N2C(=O)CCN4CCOCC4)C(=O)O	DRHQGRIRKDPLJK-UHFFFAOYSA-N	No	-1.2	443.151	0
6442269	UNII-4468VT5E70			C73H136N2O22P2	CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC(CCCCCCC)OC(=O)CCCC=CCCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)O)OCCC(CCCCCCC)O	GDODKYPBSZCPOO-XFMGTHRKSA-N	No	16.4	1454.906	0
6433082	140898-91-5	D04436		C11H22ClNO3	CCCCCCOC(=O)CCC(=O)CN.Cl	LZYXPFZBAZTOCH-UHFFFAOYSA-N	Yes	NA	251.129	0
6123454	Lithospermic acid			C27H22O12	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	UJZQBMQZMKFSRV-XBXARRHUSA-N	No	2.8	538.111	0
6444057	AC1O606X			C27H42F2O	CC(CCCC(C)(C)F)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)F)O)C	ZCOQGKODTOOFPT-NNWVEHAGSA-N	No	7.1	420.32	0
6473718	3'-AZIDO-2',3'-DIDEOXYURIDINE			C9H11N5O4	C1C(C(OC1N2C=CC(=O)NC2=O)CO)N=[N+]=[N-]	ZSNNBSPEFVIUDS-KYVYOHOSSA-N	No	-0.3	253.081	0
6441083	TPTPT			C22H28O6	C1C(C(C(C1O)C=CC(COC2=CC=CC=C2)O)CC=C=CCCC(=O)O)O	VCNNKFGSVVJGBP-OUKQBFOZSA-N	No	1.3	388.189	0
6165177	THIODICARB			C10H18N4O4S3	CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC	XDOTVMNBCQVZKG-NTLHZVPKSA-N	No	1.7	354.049	0
6442840	GR 89696 fumarate			C23H29Cl2N3O7	COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.C(=CC(=O)O)C(=O)O	ABTNETSDXZBJTE-WLHGVMLRSA-N	Yes	NA	529.138	0
6438999	UNII-I1BK0ZE06X			C25H31ClO6	CC1CCC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2OCC(=O)O)Cl)C)C=O)O)C)C	YRRAKQFQGINEPT-KPKJWKMQSA-N	No	6.1	462.181	0
6420010	Clebopride maleate			C24H28ClN3O6	COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N.C(=CC(=O)O)C(=O)O	BCVIWCRZYPHHMQ-BTJKTKAUSA-N	Yes	NA	489.167	0
6435894	FUSARIN C	C19243		C23H29NO7	CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)C12C(O1)C(NC2=O)(CCO)O)C(=O)OC	FZFYFSUIOSWLHW-UNZVFGKVSA-N	No	3	431.194	0
6438836	25-Hydroxyvitamin D3 3-sulfate ester			C27H44O5S	CC(CCCC(C)(C)O)C1CCC2C1(CCC(=CC=C3CC(CCC3=C)OS(=O)(=O)O)C2)C	UDUUTSLXXOJCED-QERGGUDLSA-N	No	5.7	480.291	0
6452841	Wy 25110			C17H13NO3S	C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)C3=CC=CC=C3O	ASFCPINZTVXVFF-UHFFFAOYSA-N	No	4.2	311.062	0
6426645	CARMINIC ACID			C22H20O13	CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	DGQLVPJVXFOQEV-MPQDNOGBSA-N	No	0.5	492.09	0
6438798	25-OH-DF-D3			C27H42F2O3	CC(CC(CC(C)(C)O)(F)F)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	RULUGCIDKTYTMP-ZVUGKNKDSA-N	No	5.2	452.31	0
6399441	Dextrosazone			C18H22N4O4	C1=CC=C(C=C1)NN=CC(=NNC2=CC=CC=C2)C(C(C(CO)O)O)O	BZVNQJMWJJOFFB-QITQYTSXSA-N	No	1.9	358.164	0
6436601	azadirachtin			C35H44O16	CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	FTNJWQUOZFUQQJ-KEGXRQICSA-N	No	-0.6	720.263	0
6441203	Cgp 43371			C56H73N3O12	CC1C=CC=C(C2=NC3=C(O2)C4=C(C5=C(C(=C4OC(=O)C(C)(C)C)C)OC(C5=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C3N6CCN(CC6)CC7=C(C=C(C=C7C)C)C)O)C	QFULYWYYYANMNL-IYQMJTCPSA-N	No	9.8	979.519	0
6438383	2-Dlpfa			C11H14FNO2	COC1=C(C=C(C=C1)C(=CF)CN)OC	HLNSVKSSCLHOSW-TWGQIWQCSA-N	No	1.1	211.101	0
6441602	UNII-5QD6M7UPG6			C19H19ClN2	CN(C)CCC=C1C2=CC=CC=C2C=NC3=C1C=C(C=C3)Cl	KGRYJYZBJQLPFW-CAOOACKPSA-N	No	4.2	310.124	0
6433572	CUPRIC ACETYLACETONATE			C10H16CuO4	CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cu]	ZKXWKVVCCTZOLD-FDGPNNRMSA-N	Yes	NA	263.034	0
6433481	Hygromycin A	C17579		C23H29NO12	CC(=CC1=CC(=C(C=C1)OC2C(C(C(O2)C(=O)C)O)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O	YQYJSBFKSSDGFO-IIHALWDASA-N	No	-1.8	511.169	0
6054417	Deoxyelephantopin			C19H20O6	CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2	JMUOPRSXUVOHFE-POHAHGRESA-N	No	2.4	344.126	0
6434155	Trimebutine maleate			C26H33NO9	CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)[NH+](C)C.C(=CC(=O)[O-])C(=O)O	FSRLGULMGJGKGI-WLHGVMLRSA-N	Yes	NA	503.216	0
6436256	Syringomycin E			C53H85ClN14O17	CCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CCC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)C(C(=O)O)O)C(CCl)O)O	YMFYPHGOLKNWQN-AQLQTECXSA-N	No	-3	1224.591	0
6441695	17-Phenyl-pgf2alpha			C26H38O5	CCCC(CC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O)C2=CC=CC=C2	GEADEWLQJFNDLL-GNQOZLGHSA-N	No	4.1	430.272	0
6426940	Phenolphthalein glucuronide			C26H22O10	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	FXJYOZKDDSONLX-VZQGJXKKSA-N	No	2.3	494.121	0
6479653	Mepartricin A			C60H88N2O19	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O	GVEVTKSEPQUIJA-PLDHRHJXSA-N	No	3.6	1140.598	0
6433933	Glyceryl dioleate			C39H72O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O	DRAWQKGUORNASA-YAFCTCPESA-N	No	14.3	620.538	0
6444129	N-Ac-w-OH-Lte4			C25H39NO7S	CC(=O)NC(CSC(C=CC=CC=CCC=CCCCCCO)C(CCCC(=O)O)O)C(=O)O	UZPKZFXYHDIVQF-AHKZIMAMSA-N	No	3	497.245	0
6453974	16,19-Dhad			C19H26O4	CC12CCC3C(C1CC(C2=O)O)CCC4=CC(=O)CCC34CO	AWFCHTZPCGZPQD-ROSLGNJOSA-N	No	1	318.183	0
6097621	Bisabolol			C15H26O	CC1=CCC(CC1)C(C)(CCC=C(C)C)O	RGZSQWQPBWRIAQ-LOACHALJSA-N	No	3.8	222.198	0
6433577	AMINOREX FUMARATE			C13H14N2O5	C1C(OC(=N1)N)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O	ZVAWZQUDKKABKR-WLHGVMLRSA-N	Yes	NA	278.09	0
6350580	MDL 72222			C15H17Cl2NO2	CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl	MNJNPLVXBISNSX-CHWSQXEVSA-N	No	4.2	313.064	0
6441391	Curdione	C17493		C15H24O2	CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C	KDPFMRXIVDLQKX-NHFJXKHHSA-N	No	2.7	236.178	0
6441150	84132-11-6			C31H42N2O4	CCCCCCCCN=CN1CCC(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O	KRTMQDOLKIGPAH-WLHGVMLRSA-N	Yes	NA	506.314	0
6138124	AC1O1Z7T			C27H28N2O7S	CCOC1=C(C=CC(=C1)C2C(=C(N=C3N2C(=O)C(=CC4=CC(=C(C=C4)O)OC)S3)C)C(=O)OCC)OC	SAQQJAPJHFATMU-XKZIYDEJSA-N	No	4.4	524.162	0
6436239	Falcarindiol			C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-RCQSYPNMSA-N	No	4.4	260.178	0
6440924	Bryostatin 5			C44H66O17	CC(C)CC(=O)OC1CC2CC(CC(=O)OC(CC3CC(=CC(=O)OC)C(C(O3)(C(C=CC4CC(=CC(=O)OC)CC(O4)CC(C1(C)C)(O2)O)(C)C)O)OC(=O)C)C(C)O)O	JEHAMBABWZFXRB-FRGTWTABSA-N	No	2.8	866.43	0
6437867	Propane, 1,3-dichloro-2-methyl-, mixt. with 1,3,dichloro-2-methyl-1-propene and 3,3-dichloro-2-methyl-1-propene			C12H20Cl6	CC(CCl)CCl.CC(=C)C(Cl)Cl.CC(=CCl)CCl	YNPIDJWKKHGXAK-ADXGFCJISA-N	Yes	NA	375.967	0
6432654	Hydrogen isocyanide			CHN	[C-]#[NH+]	QIUBLANJVAOHHY-UHFFFAOYSA-N	No	0.1	27.011	0
6093437	119356-76-2			C21H23NO	CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3	USRHYDPUVLEVMC-UHFFFAOYSA-N	No	5.1	305.178	0
6454928	AC1O5AFL			C16H15ClN2	C[N+]1=CC=C(C=C1)C=CC2=CNC3=CC=CC=C32.[Cl-]	CZWNQQJOJRLUSS-UHFFFAOYSA-N	Yes	NA	270.092	0
6438682	Mdl-72394			C10H10FNO3	C1=CC(=CC(=C1)O)C(=CF)C(C(=O)O)N	LAUWCWCSEOWJMQ-QRJSTWQJSA-N	No	-1.3	211.064	0
6422517	Boldenone 10-undecenoate			C30H44O3	CC12CCC3C(C1CCC2OC(=O)CCCCCCCCC=C)CCC4=CC(=O)C=CC34C	AHMMSNQYOPMLSX-UHFFFAOYSA-N	No	8.2	452.329	0
6437837	Cgp 39653			C8H16NO5P	CCCC(=CC(C(=O)O)N)CP(=O)(O)O	ZEFQYTSQDVUMEU-GQCTYLIASA-N	No	-3.1	237.077	0
6440728	Diniconazole M			C15H17Cl2N3O	CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O	FBOUIAKEJMZPQG-BLXFFLACSA-N	No	4.2	325.075	0
6334735	ddC-HP			C9H13N3O5P+	C1CC(OC1CO[P+](=O)O)N2C=CC(=NC2=O)N	UGDASISCCOKAOR-POYBYMJQSA-P	No	-1.2	274.059	1
6439475	SQ 28668			C24H32O4	CC(C1=CC=CC=C1)C(C=CC2C3CCC(C2CC=CCCCC(=O)O)O3)O	VGRCPALIWBYEPM-ANBWURGQSA-N	No	4	384.23	0
6451153	L-744832			C26H45N3O6S2	CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N	PGOKBMWPBDRDGN-SIPQYZPLSA-N	No	2.6	559.275	0
6444834	AC1O61IB			C14H18N4O4	CCC(=CC(=NO)CNC(=O)C1=CN=CC=C1)C(C)[N+](=O)[O-]	KIWSYRHAAPLJFJ-QHMSGILQSA-N	No	1.8	306.133	0
6432767	3,3'-Diethyloxacarbocyanine iodide			C21H21IN2O2	CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC.[I-]	FIZZUEJIOKEFFZ-UHFFFAOYSA-M	Yes	NA	460.065	0
6454188	61423-61-8			C37H78NO6P	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC	UXDBPOWEWOXJCE-DIPNUNPCSA-N	No	11	663.557	0
6330318	Cyclohexylsilane			C6H11Si	C1CCC(CC1)[Si]	LKADFJNQHQSNGD-UHFFFAOYSA-N	No	NA	111.063	0
6438347	dihydrocytochalasin B			C29H39NO5	CC1CCCC(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	WIULKAASLBZREV-RXPQEOCGSA-N	No	3.4	481.283	0
6439353	Fucoside B			C25H40O5	CC(=C)C1CC(CCC1(C)C=C)C(=CC=CC(C)(C)OC2C(C(C(CO2)O)O)O)C	NUXJYWUAZCOBLA-HNYIMRRASA-N	No	4.8	420.288	0
6436274	N,N',N''-Triacetylfusarinine C			C39H57FeN6O15	CC1=CC(=O)N(CCCC(C(=O)OCCC(=CC(=O)N(CCCC(C(=O)OCCC(=CC(=O)N(CCCC(C(=O)OCC1)NC(=O)C)[O-])C)NC(=O)C)[O-])C)NC(=O)C)[O-].[Fe+3]	UIVTVLVVAXJPKM-IJGXQDLJSA-N	Yes	NA	905.323	0
6364530	38894-11-0			C8H12ClN3OS	CN1C2=CC=CC=C2SC1=NN.O.Cl	IYXXQOGEFHAQGU-GPWRMYTLSA-N	Yes	NA	233.039	0
6438992	20-Cooh ltb4			C21H32O6	C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCC(=O)O	OWRZLPFARZIZOG-KRWIEDKISA-N	No	2.9	380.22	0
6426944	Trp-Trp			C22H22N4O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N	NQIHMZLGCZNZBN-YLJYHZDGSA-N	No	-0.3	390.169	0
6475499	Syringomycin E			C53H85ClN14O17	CCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CCC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)C(C(=O)O)O)C(CCl)O)O	YMFYPHGOLKNWQN-WOKRHBIDSA-N	No	-3	1224.591	0
6473973	pimaricin			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-RXKQOUODSA-N	No	-1.3	665.305	0
6432496	Sclareol			C20H36O2	CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C	XVULBTBTFGYVRC-QJXPUHBOSA-N	No	4.9	308.272	0
6432515	24-Ethyl-5.alpha.-cholest-7-en-3.beta.-ol			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	YSKVBPGQYRAUQO-AMZRBZEVSA-N	No	9.1	414.386	0
6380953	Azaniumylsulfanylazanium			H6N2S+2	[NH3+]S[NH3+]	QAWTYRYXDYHQNU-UHFFFAOYSA-P	No	-1	66.025	2
6446660	Dietrol			C20H29NO13	CC1C(OCCN1C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	BCCGKQFZUUQSEX-WBPXWQEISA-N	Yes	NA	491.164	0
6426869	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-RDHSYSNTSA-N	No	0.9	615.304	0
6438388	NA-Lte4			C25H39NO6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C	BGGYAYMMFYBWEX-YSUFHIAUSA-N	No	4.6	481.25	0
6438359	Soybean lecithin			C42H80NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	JLPULHDHAOZNQI-AKMCNLDWSA-N	No	12.9	757.562	0
6441895	16-Methyl-16-methoxy-PGE2			C23H38O6	CCCCC(C)(C(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC)O)O)OC	NNEVNNWWJDXCQO-XUJDJMEASA-N	No	2.7	410.267	0
6420040	5987-82-6	D01768		C17H29ClN2O3	CCCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N.Cl	PRGUDWLMFLCODA-UHFFFAOYSA-N	Yes	NA	344.187	0
6438633	13-Hydroxylinoleic acid			C18H32O3	CCCCCC(=CCC=CCCCCCCCC(=O)O)O	KJXHHTPQSFDEKB-UNNWTIKVSA-N	No	5.8	296.235	0
6331411	1259-69-4			C26H26N4O2S2	C1=CC=C2C=C(C=CC2=C1)NC(=O)C(CSSCC(C(=O)NC3=CC4=CC=CC=C4C=C3)N)N	REEVAJUPLLWYBH-ZEQRLZLVSA-N	No	3.4	490.15	0
6437849	BM 15766			C22H25ClN2O2	C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)CC=CC3=CC=C(C=C3)Cl	YQIGCNRBMYEJID-OWOJBTEDSA-N	No	2	384.16	0
6449903	AC1O6ACO			C7H7CaNaO5	[CH2-]OC=C.C(=CC(=O)[O-])C(=O)[O-].[Na+].[Ca+2]	PNTIJBKTVXQPIL-GRHBHMESSA-L	Yes	NA	233.982	0
6473755	fumagillin			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-TWKZINDSSA-N	No	4	458.23	0
6451165	Vicriviroc maleate	D06297		C32H42F3N5O6	CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C.C(=CC(=O)O)C(=O)O	GXINKQQWHLIBJA-UCIBKFKQSA-N	Yes	NA	649.309	0
6440168	UNII-8HU01DH65P			C38H62O2	CCCCCCCCC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	FXKDHZXYYBPLHI-YCGWCSMXSA-N	No	13.7	550.475	0
6437362	BRN 2319821			C36H48O8	CCCCCC=CC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C	YVKMFDXQIBCBHY-CEWIBAEJSA-N	No	5.1	608.335	0
6433197	Anguifugan			C23H23IN2S2	CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-]	MNQDKWZEUULFPX-UHFFFAOYSA-M	Yes	NA	518.035	0
6432754	H-D-Cys-Oet.HCl			C5H12ClNO2S	CCOC(=O)C(CS)N.Cl	JFKJWWJOCJHMGV-UHFFFAOYSA-N	Yes	NA	185.028	0
6439834	88333-74-8			C13H16N2O2	CC(=CCNN=C(C)C(=O)O)C1=CC=CC=C1	GBICOXAPNWYSMS-KJUDJVRUSA-N	No	3.6	232.121	0
6435808	Tezacitabine			C10H12FN3O4	C1=CN(C(=O)N=C1N)C2C(=CF)C(C(O2)CO)O	GFFXZLZWLOBBLO-ASKVSEFXSA-N	No	-2.3	257.081	0
6449814	ZK 71677			C28H43NO10	C1COC(O1)(COC2=CC=CC=C2)C=CC3C(CC(C3CC=CCCCC(=O)O)O)O.C(C(CO)(CO)N)O	RRQXRDGMMDFCRO-RZCYEVPXSA-N	Yes	NA	553.289	0
6454096	falipamil hydrochloride			C24H33ClN2O5	COC1=C(C=C(C=C1)CCCNCCCN2CC3=CC(=C(C=C3C2=O)OC)OC)OC.Cl	SSFPIVGEBUWFAZ-UHFFFAOYSA-N	Yes	NA	464.208	0
6438752	(5Z,7E)-(1S,3S)-1-(hydroxymethyl)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol			C28H46O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)CO)O)C	PHNIFGLIGXOIQV-PNPXQVCKSA-N	No	5.3	430.345	0
6439632	NSC-297879D			C27H29NO9	CCOC(=O)CCC(=CCC1=C(C2=C(COC2=O)C(=C1OC)C)OC(=O)NC3=CC=C(C=C3)C(=O)O)C	WMGUUQRGSXDDPZ-GIDUJCDVSA-N	No	4.4	511.184	0
6442928	1-Benzylpiperazine difumarate			C19H24N2O8	C1CN(CCN1)CC2=CC=CC=C2.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	QFSTZLZUVSCZMK-LVEZLNDCSA-N	Yes	NA	408.153	0
6440828	RPR 5			C10H19O5PS	CCOC(=O)C=C(C)OP(=S)(OCC)OCC	MZULHRQPPKQTRY-CMDGGOBGSA-N	No	3	282.069	0
6097408	Ferene			C16H11N4NaO8S2	[H-].C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(O3)S(=O)(=O)O)C4=CC=C(O4)S(=O)(=O)O.[Na+]	MRPABVCRWQTZQQ-UHFFFAOYSA-N	Yes	NA	473.992	0
6149554	PHORBOL-12-RETINOATE-13-ACETATE			C42H56O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C=C(C)C=CC=C(C)C=CC5=C(CCCC5(C)C)C	GTNCUWBKHZZECN-PZRMNPODSA-N	No	6.4	688.398	0
6419887	hecogenin			C27H42O4	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	QOLRLLFJMZLYQJ-BMYFWTKCSA-N	No	4.8	430.308	0
6438619	EO 5A (metalobite)			C15H18N2O5	CN1C(=C(C2=C1C(=O)C=C(C2=O)NCCO)CO)C=CCO	CARMVIUSEAHWMX-NSCUHMNNSA-N	No	-1.1	306.122	0
6426899	Valproylcarnitine			C15H29NO4	CCCC(CCC)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C	FJMHZSLUVROGSY-UHFFFAOYSA-N	No	3.2	287.21	0
6448764	6-Amino-5-chloro-1-isopropyl-2-(4-methyl-1-piperazinyl)benzimidazole dimaleate			C23H30ClN5O8	CC(C)N1C2=CC(=C(C=C2N=C1N3CCN(CC3)C)Cl)N.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	ZEYGAOFLBIEQJQ-LVEZLNDCSA-N	Yes	NA	539.178	0
6386307	THIODICARB	C18423		C10H18N4O4S3	CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC	XDOTVMNBCQVZKG-OXAWKVHCSA-N	No	1.7	354.049	0
6480442	LB80380			C22H34N5O8P	CC(C)(C)C(=O)OCOP(=O)(COC1(CC1)CN2C=NC3=CN=C(N=C32)N)OCOC(=O)C(C)(C)C	JLKJXDOWBVVABZ-UHFFFAOYSA-N	No	2	527.215	0
6450144	CHEMBL3601500			C39H52O7	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)COC(=O)C=CC6=CC(=C(C=C6)O)O)C(=O)O)C	RHAKBYCTYSBWIE-QWZNMBRFSA-N	No	7.7	632.371	0
6419712	uridine diphosphate N-acetylgalactosamine			C17H27N3O17P2	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	LFTYTUAZOPRMMI-LDDHHVEYSA-N	No	-6.6	607.082	0
6432713	Tomatidine			C27H45NO2	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1	XYNPYHXGMWJBLV-PODJHBEMSA-N	No	6.2	415.345	0
6439432	(+)(-)-Femeppep			C24H24FN3O3	CC(C)C1=NN(C(=C1C=CC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=N4	LRZMDTLDCSDUGJ-ZHACJKMWSA-N	No	3.9	421.18	0
6336065	T 0632			C29H27FN2NaO5	COC1=CC2=C(C=C1)C(C(=O)N2C3=CC=CC=C3F)(CCC(=O)O)NC(=O)C4CCC5=CC=CC=C5C4.[Na]	CIAMPVVTMHOFRY-DUBCVSNCSA-N	Yes	NA	525.18	0
6439239	110848-62-9			C22H31NO3	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NCC(=O)O)C)C	ZETCVMXUHPTVOW-XQSIOCNLSA-N	No	5.6	357.23	0
6419718	Omigapil			C19H17NO	CN(CC#C)CC1=CC2=CC=CC=C2OC3=CC=CC=C31	QLMMOGWZCFQAPU-UHFFFAOYSA-N	No	3.4	275.131	0
6449994	AC1O6AH5			C40H54O2	CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(=O)CC2(C)C)C)C)C)(C)C)O	OTHWKRBAHPOBSP-QFXFUAHTSA-N	No	11	566.412	0
6481845	56576-83-1			C11H17N2O8P	CCC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O	PKJQLAZOOFOCPH-DJLDLDEBSA-N	No	-2.4	336.072	0
6444826	Darbufelone			C18H24N2O2S	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)N=C(S2)N	AKTXOQVMWSFEBQ-LCYFTJDESA-N	No	4.9	332.156	0
6434184	OXETORONE FUMARATE			C25H25NO6	CN(C)CCC=C1C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34.C(=CC(=O)O)C(=O)O	DQHRYCOJUKGIDH-BGDNCSMFSA-N	Yes	NA	435.168	0
6476900	AC1O53DL			C30H28N6O2	C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C=CC(=O)NC4=CC=C(C=C4)C5=NCCN5	KDQKMUCWBRINRA-IAGONARPSA-N	No	2.4	504.227	0
6439392	135613-36-4			C24H27N3O4	C1CC2C(C(C1O2)CC3=CC=CC=C3CCC(=O)O)C=NNC(=O)NC4=CC=CC=C4	OURMJLFLCWODMX-MURHKFKQSA-N	No	3.1	421.2	0
6441899	Tiaprost	D08591		C20H28O6S	C1C(C(C(C1O)C=CC(COC2=CSC=C2)O)CC=CCCCC(=O)O)O	FYBFDIIAPRHIQS-JRSBLEPXSA-N	No	1.7	396.161	0
6438565	1,2-Dilinolenoyl-3-(4-aminobutyryl)propane-1,2,3-triol			C43H71NO6	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC	GEVNNPDGYIOEJR-GORAGTRSSA-N	No	11.5	697.528	0
6440176	UNII-8VH13L5K20			C28H43N7O7	CCCCCCCCCC=CC=CC(=O)NCC(=O)NC1C(C(C(OC1C(CO)O)NC2=NC=NC3=C2NC=N3)O)O	LQIPDFIUPOYMPR-BKYURJJWSA-N	No	2.7	589.322	0
6441790	Prostaglandin D-M			C16H22O7	C1C(C(C(C1=O)CCC(=O)CCC(=O)O)CC=CCC(=O)O)O	QRKPLLLQZJCOLR-BWEANOATSA-N	No	-0.8	326.137	0
6438337	5,12,20-Trihete			C20H32O5	C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO	PTJFJXLGRSTECQ-ZKPKSSOWSA-N	No	2.5	352.225	0
6450232	UNII-OAG6T7TVU2			C20H23NO6	CN(C)CC(OC1=CC=CC=C1)OC2=CC=CC=C2.C(=CC(=O)O)C(=O)O	CSQUJXBMSDQIKM-WLHGVMLRSA-N	Yes	NA	373.153	0
6336573	MC 838			C38H60CaN4O10S2	CC(CS)C(=O)N1CCCC1(C(=O)C(C)NC(=O)C2CCCCC2)C(=O)O.CC(CS)C(=O)N1CCCC1(C(=O)C(C)NC(=O)C2CCCCC2)C(=O)O.[Ca]	FKPALIWWOXSWMX-XESNLHGQSA-N	Yes	NA	836.338	0
6324607	BIBO-3457			C29H35N7O3	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)CNC(=O)N	TVMJSGGZULFVCZ-DEOSSOPVSA-N	No	1.4	529.28	0
6439104	12,13-Dihete			C20H32O4	CCCCCC=CC(C(C=CC=CCC=CCCCC(=O)O)O)O	CGXPEDOFBFGHJH-PSFVRQRXSA-N	No	4.1	336.23	0
6419890	lanatoside C			C49H76O20	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O	JAYAGJDXJIDEKI-KQCMAGRXSA-N	No	0.2	984.493	0
6443293	Cgs-24565			C57H77N3O12	CC1C=CC=C(C2=NC3=C(O2)C4=C(C5=C(C(=C4OC(=O)C(C)(C)C)C)OC(C5O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C3N6CCN(CC6)CC7=C(C=C(C=C7C)C)C)OC)C	CGBMSJVNJLFYAU-DEQLRLSPSA-N	No	9.5	995.551	0
6438403	U 75412E			C37H48N4O6	CCNC1=C(N=CC=C1)N2CCN(CC2)CC(=O)C3C(CC4C3(CC=C5C4CCC6=CC(=O)C=CC65C)C)C.C(=CC(=O)O)C(=O)O	XNDQWPIMUDVRGY-IBFSQUBVSA-N	Yes	NA	644.357	0
6442393	licarine A			C20H22O4	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC	ITDOFWOJEDZPCF-OTBILJLCSA-N	No	4.4	326.152	0
6366700	CHEMBL120181			C23H31N3O3	C1CCC(CC1)C(=NOCCCCC(=O)O)C(CC2=CC=CC=C2)N3C=CN=C3	LBMBJNYANOLTNM-WJTDDFOZSA-N	No	4.7	397.237	0
6321432	ZORUBICIN			C34H35N3O10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O	FBTUMDXHSRTGRV-WKBHQTPHSA-N	No	3.8	645.232	0
6321389	Lupitidine HCl	D04794		C21H30Cl3N5O2S	CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl	YMVSCUJJVSENIP-UHFFFAOYSA-N	Yes	NA	521.119	0
6433271	Sorbitan monooleate			C24H44O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	NWGKJDSIEKMTRX-NZAQQJATSA-N	No	6	428.314	0
6453477	Poly(dimethylaminoethylglutamine)			C9H19N3O3	CN(C)CCNC(CCC(=O)N)C(=O)O	SIIATEVXRVOPNM-ZETCQYMHSA-N	No	-3.6	217.143	0
6438497	11-Hode			C18H32O3	CCCCCC=CC(C=CCCCCCCCC(=O)O)O	GIJZWHLTBMCTJV-GFCQZRJLSA-N	No	5.7	296.235	0
6443793	55123-68-7			C20H32O6	CC(CCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O)O	WTJYDBMHYPQFNJ-KAZIPQMNSA-N	No	1.3	368.22	0
6454682	63646-28-6			C17H27NO4	CCCCNCC(COC1=CC=CC2=C1CC(C(C2)O)O)O	VSMUQFAEQWNNML-UHFFFAOYSA-N	No	1	309.194	0
6432400	butan-1-amine hydrochloride			C4H12ClN	CCCCN.Cl	ICXXXLGATNSZAV-UHFFFAOYSA-N	Yes	NA	109.066	0
6426854	Myristoylcarnitine			C21H41NO4	CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	PSHXNVGSVNEJBD-UHFFFAOYSA-N	No	6.6	371.304	0
6419964	cinchonine			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-ZDUAUTNDSA-N	No	2.7	294.173	0
6438371	E-5-(2-Iodovinyl)-durd			C11H13IN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)C=CI)CO)O	LOLNFJHUEIDGNH-POZXQVIASA-N	No	-0.2	379.987	0
6419941	51-56-9	D01004		C16H22BrNO3	CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O.Br	DWSGTFTVBLXELC-MOTQWOLNSA-N	Yes	NA	355.078	0
6436094	Benzmalecene			C20H19Cl2NO3	CC(C(CC1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)NC(=O)C=CC(=O)O	NKPCAAMLVDTZOB-ZHACJKMWSA-N	No	4.7	391.074	0
6096972	Manganese carbonyl			C10Mn2O10	[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].[Mn]	QFEOTYVTTQCYAZ-UHFFFAOYSA-N	Yes	NA	389.825	0
6443676	11-Dehydro-2,3-dinor-thromboxane B2			C18H30O5	CCCCCC(C=CC1C(C(CCO1)O)CC=CCC(=O)O)O	CMBTXTLLBGRNAY-LEARKBIKSA-N	No	2.3	326.209	0
6399259	SCHEMBL417203			C14H15N5O6S2	COCC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	HOGISBSFFHDTRM-RWFJUVPESA-N	No	-1.2	413.046	0
6439118	69768-97-4			C12H16O3	COC1=C(C=C(C=C1)C=CCCO)OC	HJXARZMWFOEQTO-HWKANZROSA-N	No	1.7	208.11	0
6321297	peplomycin sulfate	D02063		C61H90N18O25S3	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C)C7=CC=CC=C7)O.OS(=O)(=O)O	ZHHIHQFAUZZMTG-BSVJBJGJSA-N	Yes	NA	1570.549	0
6449793	18-Hydroxyeicosatetraenoic acid			C20H32O3	CCC(CCC=CCC=CCC=CCC=CCCCC(=O)O)O	PPCHNRUZQWLEMF-DLMKAYHGSA-N	No	4.8	320.235	0
6438522	KF 13218			C20H20N2O3	CN1C2=CC=CC=C2C(=CCCCCC(=O)O)C3=C(C1=O)C=CN=C3	QFZVHDITZGTVJH-AUWJEWJLSA-N	No	2.5	336.147	0
6419323	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-VUMTWQQNSA-N	No	1.8	322.168	0
6450265	Senegin II			C70H104O32	CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C=C9)OC)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O	MNXFXXWQAAMVMW-JUOGNNHRSA-N	No	-0.7	1456.651	0
6439590	(22R)-22,25-Dihydroxyvitamin D3			C27H44O3	CC(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)C(CCC(C)(C)O)O	CJLCEMXSNQNVPU-LSODONFWSA-N	No	5	416.329	0
6442241	FK-352			C23H23N3O3	C1CCN(C(C1)CC(=O)O)C(=O)C=CC2=C3C=CC=CN3N=C2C4=CC=CC=C4	UWTYIJJJSYDUQM-QFQMRYFISA-N	No	3	389.174	0
6441676	1-Deamino-4-val-8-arg-vasopressin			C46H65N13O11S2	CCC(=O)NC(CC12C=CC3(C(C1S2)S3)O)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)N5CCCC5C(=O)NC(CC=CN=C(N)N)C(=O)NCC(=O)N	KTPUTUVNZXFASQ-OXRKDOEDSA-N	No	-2.3	1039.437	0
6453269	Columbianetin glucopyranoside			C20H24O9	CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC4C(C(C(C(O4)CO)O)O)O	UCJHITBUIWHISE-GGECFJTPSA-N	No	0.3	408.142	0
6432465	CINCHONIDINE			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-BDHCGPDFSA-N	No	2.7	294.173	0
6437069	GDPE			C15H22O3	CCC=CC=CC=CC=CC=COCC(CO)O	CQBOBCAMYWRTNO-STAPSFGWSA-N	No	2.8	250.157	0
6439116	13,14-Dioh-15-keto-pgf2alpha			C20H34O7	CCCCCC(=O)C(C(C1C(CC(C1CC=CCCCC(=O)O)O)O)O)O	MUEUGPOTDVINAD-QWEUGELUSA-N	No	1.7	386.23	0
6323296	beta-Estradiol-6-one 6-(o-carboxymethyloxime)			C20H25NO5	CC12CCC3C(C1CCC2O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O	AWARIMYXKAIIGO-UYGYUSPXSA-N	No	3	359.173	0
6441701	2-Amino oleic acid			C18H35NO2	CCCCCCCCC=CCCCCCCC(C(=O)O)N	ODURFHDFZAVGHC-KTKRTIGZSA-N	No	4	297.267	0
6439029	AC1O5QTN			C43H74O2	CCCCCCCCCCCCCCCC(=O)OC1CCC(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)C)C)C1	FURKZYNGFYQYCT-ABCHVYGOSA-N	No	15.9	622.569	0
6453171	Dansyl-arginine-methylpiperidine amide			C27H43N7O7S	CC(=O)O.CC(=O)O.CN1CCN(CC1)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C	DDIZZZUDYHCPHS-TXEPZDRESA-N	Yes	NA	609.294	0
6439528	(5E,8E,11E,14E)-19-hydroxyicosa-5,8,11,14-tetraenoic acid			C20H32O3	CC(CCCC=CCC=CCC=CCC=CCCCC(=O)O)O	XFUXZHQUWPFWPR-MRYWSNOQSA-N	No	4.6	320.235	0
6438705	71392-06-8			C35H30O12	COC1=C(C=CC(=C1)C=C(CO)C2=CC(=CC(=C2O)OC)C3C(OC4=C(O3)C=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)CO)O	KMYJDVOGPCWOTR-JMUVRVIPSA-N	No	4.5	642.174	0
6441773	26-Hydroxycholecalciferol			C27H44O2	CC(CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)CO	UZHJNFDLHNKRIM-MYMGIWEMSA-N	No	6.5	400.334	0
6439024	Quene 1			C26H25N3O9	COC1=CC(=C2C(=C1)C=CC(=N2)C=CC3=CC=CC=C3N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	UBWJUXGEJRJLRS-SOFGYWHQSA-N	No	3.1	523.159	0
6419437	Nocardicin A			C23H24N4O9	C1C(C(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=NO)C3=CC=C(C=C3)OCCC(C(=O)O)N	CTNZOGJNVIFEBA-DESWKMRBSA-N	No	-1.1	500.154	0
6454774	CP-33,994			C24H26N6O5S	CC1(C(N2C(S1)C(C2=O)N(C(C3=CC=CC=C3)C(=O)NC(=O)CN)C(=N)C4=CC=NC=C4)C(=O)O)C	UWHAHBDBSBVMIY-ACGOYWBDSA-N	No	-1.8	510.169	0
6437847	13-Hpode			C18H32O4	CCCCCC(C=CC=CCCCCCCCC(=O)O)OO	JDSRHVWSAMTSSN-BSZOFBHHSA-N	No	5.4	312.23	0
6323289	DALFOPRISTIN			C34H50N4O9S	CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	SUYRLXYYZQTJHF-VMBLUXKRSA-N	No	2.2	690.33	0
6419993	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-ZJZLDMJOSA-N	No	0.6	408.142	0
6449784	1-Oleoyl-2-stearoylphosphatidylcholine			C44H86NO8P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	NMJCSTNQFYPVOR-XDOYNYLZSA-N	No	14.7	787.609	0
6443717	Glutaconaldehyde			C5H6O2	C(C=CC=O)C=O	NEOPYIBVKJWHMN-OWOJBTEDSA-N	No	-0.4	98.037	0
6452420	UNII-VZ3U1H7Q5B			HMnO4P	OP(=O)([O-])[O-].[Mn+2]	CPSYWNLKRDURMG-UHFFFAOYSA-L	Yes	NA	150.899	0
6441498	Lithospermic acid			C27H22O12	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	UJZQBMQZMKFSRV-RGKBJLTCSA-N	No	2.8	538.111	0
6324610	CPCCOEt			C13H13NO4	CCOC(=O)C12CC1C(=NO)C3=CC=CC=C3O2	FXCTZFMSAHZQTR-SDNWHVSQSA-N	No	1.9	247.084	0
6438397	Isocarbacyclin			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=C2)CCCCC(=O)O)O)O	JANVYOZZTKSZGN-ZHACJKMWSA-N	No	3.4	350.246	0
6438356	AC1O5PJB			C38H48N8O7S	CC(C)CC1C(=O)NC(C=CSCNCC(C(=O)N1)N)C(=O)NC(CC=O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=CC=C4)C=O	LOLQIXVGWUZRTD-GLANSSQHSA-N	No	1.4	760.337	0
6437088	Microcystin YR	C19997		C52H72N10O13	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C	OWHASZQTEFAUJC-GJRPNUFSSA-N	No	2.2	1044.528	0
6444208	Sch 28191			C53H85N3O18	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)NC(=O)C(CCCN)N)O	VZFNAPRHHZYCLT-VMSMOWBYSA-N	No	1.8	1051.583	0
6437360	123219-86-3			C14H20O4	CC1=CC(C(CC1)C(=CC(=O)OC)C)C(=O)OC	VARCDWGREFUVCN-CSKARUKUSA-N	No	2.4	252.136	0
6436820	ebelactone a			C20H34O4	CCC(C)C(C(C)C(=O)C(C)C=C(C)CC(C)C1C(C(=O)O1)C)O	WOISDAHQBUYEAF-QIQXJRRPSA-N	No	4.6	338.246	0
6398971	Bullatine A			C22H33NO2	CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C	OVXLNQAYPUEDSI-BZBBVQCLSA-N	No	2.4	343.251	0
6439521	(E)-2-ethyl-5-styrylbenzene-1,3-diol			C16H16O2	CCC1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O	ZJSCAZNZJKSFGX-CMDGGOBGSA-N	No	4.3	240.115	0
6433573	ACONIAZIDE			C15H13N3O4	C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)OCC(=O)O	MDFXJBQEWLCGHP-RQZCQDPDSA-N	No	1.3	299.091	0
6439068	GR 63799X			C34H37NO8	C1C(C(C(C1=O)CCC=CCCC(=O)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3)OCC(COC4=CC=CC=C4)O)O	QQTQLHVRUZWVQZ-WYFSZTNASA-N	No	3.9	587.252	0
6453414	18833-13-1	D07062		C13H20N6O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CNCCN1	SKKLFJHESZIVKT-UHFFFAOYSA-N	Yes	NA	324.155	0
6440685	Concanamycin B			C45H73NO14	CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)O)C)C)OC)O)O)OC3CC(C(C(O3)C)OC(=O)N)O)C	AQXXGIBOZQZSAT-XDUMZDCNSA-N	No	5.6	851.503	0
6448836	Cefcapene			C17H19N5O6S2	CCC=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	HJJRIJDTIPFROI-NLFPIMAYSA-N	No	-0.5	453.078	0
6432590	Cholesterol, acetate			C29H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	XUGISPSHIFXEHZ-MFAYAQHLSA-N	No	9.1	428.365	0
6433554	Flavofosfolipol			C70H109N4O35P	CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=O)OCCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)O)C(=O)O)(C)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(CCC6=O)O)O)O)O	FUIOWSNNCWZETH-NAMXWVJMSA-N	No	-0.5	1596.661	0
6442217	Gymnemoside a			C43H66O14	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)OC(=O)C	HEDGVSAVGIUCLH-BTVGPTDJSA-N	No	4.4	806.445	0
6437375	Fecapentaene-14			C17H26O3	CCCCC=CC=CC=CC=CC=COCC(CO)O	UCSSTHOWGCFAPL-XQICVRGGSA-N	No	3.8	278.188	0
6080476	4-Hydroxyretinol			C20H30O2	CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CCO)C)C	IOELQUUUYMBPSA-RMWYGNQTSA-N	No	4.3	302.225	0
6399158	D-arabino-Hexos-2-ulose, bis(phenylhydrazone)			C18H22N4O4	C1=CC=C(C=C1)NN=CC(=NNC2=CC=CC=C2)C(C(C(CO)O)O)O	BZVNQJMWJJOFFB-UHFFFAOYSA-N	No	1.9	358.164	0
6097406	Enemin			C20H26O6	CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C	MQOJPNKACWKUGI-WUIHJSFESA-N	No	1.8	362.173	0
6430302	Loline			C8H14N2O	CNC1C2CN3C1C(O2)CC3	OPMNROCQHKJDAQ-MOMMNUENSA-N	No	-0.4	154.111	0
6443119	PC(O-18:1(9Z)/16:0)		HMDB0013426	C42H84NO7P	CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	IQLHTKSHLGLPMG-HFWGUVFESA-N	No	14	745.599	0
6336553	12067-57-1			Si3Ti5	[Si].[Si].[Si].[Ti].[Ti].[Ti].[Ti].[Ti]	GNKTZDSRQHMHLZ-UHFFFAOYSA-N	Yes	NA	323.67	0
6392687	1,4-Diamino-2-butene			C4H10N2	C(C=CCN)N	FPYGTMVTDDBHRP-OWOJBTEDSA-N	No	-1.3	86.084	0
6439508	EB-1213			C31H44O4	CC(COC1=CC=CC(=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	VGFVBXSHQJLSKO-LCHFAGMQSA-N	No	5.3	480.324	0
6439066	1,25-(OH)2-21-Nor-20-oxad3			C25H40O4	CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2OCCCC(C)(C)O	AOMQZQQKWZZTNV-OZSNVUJZSA-N	No	2.8	404.293	0
6438478	Satratoxin H			C29H36O9	CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4O)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O	MUACSCLQRGEGOE-RXLTUBJDSA-N	No	1.3	528.236	0
6439022	SQ 27986			C22H34O4	C1CCC(CC1)C(C=CC2C3CCC(C2CC=CCCCC(=O)O)O3)O	CEHGUSRXHYTTPN-ZSMXBAJYSA-N	No	4.1	362.246	0
6440615	gamma-Sanshool			C18H27NO	CC=CC=CC=CCCC=CC=CC(=O)NCC(C)C	KVUKDCFEXVWYBN-JDXPBYPHSA-N	No	4.9	273.209	0
6393431	Pseudolaric acid B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-ILBXLQINSA-N	No	2.3	432.178	0
6433718	Acid red 92			C20H2Br4Cl4Na2O5	C1=C2C(=C(C(=C1Br)[O-])Br)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)Br)[O-])Br.[Na+].[Na+]	OOYIOIOOWUGAHD-UHFFFAOYSA-L	Yes	NA	829.511	0
6439456	AJ 3941			C35H35FN2O9	C1CN(CCN1CC=CC2=CC=CC=C2)C3C4=C(C=C(C=C4)F)OCC5=CC=CC=C35.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	BGBBGKWUEFWPAV-PBCGGMKNSA-N	Yes	NA	646.233	0
6455240	Zinc adenosine triphosphate			C10H14N5O13P3Zn	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[O-])[O-].[Zn+2]	ZNGLSAWAMBECGY-MCDZGGTQSA-N	Yes	NA	568.909	0
6438641	Pinane thromboxane A2			C24H40O3	CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)C2(C)C)O	OHJIHGVLRDHSDV-AJKZGVCQSA-N	No	6.2	376.298	0
6477710	Manganic acetylacetonate			C15H24MnO6+3	CC(=CC(=O)C)O.CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Mn+3]	HYZQBNDRDQEWAN-LNTINUHCSA-N	Yes	NA	355.095	3
6369652	ebelactone a			C20H34O4	CCC(C)C(C(C)C(=O)C(C)C=C(C)CC(C)C1C(C(=O)O1)C)O	WOISDAHQBUYEAF-PKNBQFBNSA-N	No	4.6	338.246	0
6444133	Fumifungin			C22H41NO7	CCCCCCC(CCCCCCC=CC(C(C(C(C(=O)O)N)O)OC(=O)C)O)O	OOEOVXMORBPOKC-NTCAYCPXSA-N	No	0.7	431.288	0
6439289	15(R)-Bimatoprost isopropyl ester			C26H38O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O	JGZRPRSJSQLFBO-YTRXTVHCSA-N	No	3.8	430.272	0
6453543	Pyroaad-his-pro-NH2			C17H24N6O4	C1CC(NC(=O)C1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N	HZXIUHDRJSZYDO-SPOOISQMSA-N	No	-2.1	376.186	0
6427047	Leucine enkephalinamide			C28H38N6O6	CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	YZXGODHVAJPXSG-XPWALMASSA-N	No	0.7	554.285	0
6443702	GR 83895			C29H39N9O8S	C1CC2N(C(CS2)C(=O)NC(C=CCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C=O)C(=O)C1N	XFZMXQGBKACNBS-NCCORKKUSA-N	No	-4.8	673.264	0
6325507	LASIOCARPINE	C10341		C21H33NO7	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O	QHOZSLCIKHUPSU-GTZNJGJUSA-N	No	0.5	411.226	0
6450238	CALCIUM FUMARATE			C4H4CaO4+2	C(=CC(=O)O)C(=O)O.[Ca+2]	HDRTWMBOUSPQON-TYYBGVCCSA-N	Yes	NA	155.974	2
6435919	76674-42-5			C40H43ClF3N3O11S	CC(C)(C(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)OC5=CC=C(C=C5)Cl.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	QDBAIXFFTQGCFL-LVEZLNDCSA-N	Yes	NA	865.226	0
6160690	GR 46611			C23H27N3O2	CN(C)CCC1=CNC2=C1C=C(C=C2)C=CC(=O)NCC3=CC=C(C=C3)OC	LBVZWEWTNUDWNS-YRNVUSSQSA-N	No	3.2	377.21	0
6409820	SCHEMBL13102971			C6H11FO5	C(C1C(C(C(C(O1)O)O)O)O)F	SHFYXYMHVMDNPY-QBVPYQBTSA-N	No	-2.1	182.059	0
6441195	2-Amino-5-phosphono-3-pentenoic acid			C5H10NO5P	C(C=CC(C(=O)O)N)P(=O)(O)O	TUMOUMLCWZEIRK-UPHRSURJSA-N	No	-4.7	195.03	0
6441309	Tomanil			C62H75N5O18	CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3.CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C=CC4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O.CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C	SXIJWYFINDDKBP-LTNQXMAHSA-N	Yes	NA	1177.511	0
6439322	YM-264			C28H36N4O5S	CC(C)(CCN1CCN(CC1)C(=O)C2CSC(N2)C3=CN=CC=C3)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O	LBPPBLYOJCIZRW-WLHGVMLRSA-N	Yes	NA	540.241	0
6437733	"acetic acid; (Z)-octadec-9-en-1-amine"			C20H41NO2	CCCCCCCCC=CCCCCCCCCN.CC(=O)O	NLGOTHQMVKZTBP-KVVVOXFISA-N	Yes	NA	327.314	0
6449781	Cholesteryl arachidonate			C47H76O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	IMXSFYNMSOULQS-WIMJHLADSA-N	No	15.6	672.585	0
6439433	Phemeppep			C23H23FN4O3	CC(C)C1=NN(C(=C1C=CC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=NC=CN=C4	DGFDLCBGMWSZNF-HNGSOEQISA-N	No	2.8	422.175	0
6435836	Citric acid, ammonium salt			C6H11NO7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.N	BWKOZPVPARTQIV-UHFFFAOYSA-N	Yes	NA	209.054	0
6438966	RS 93427-007			C21H30O4	C1CCC(CC1)C(C#CC2C(CCC3C2CC3=CCCC(=O)O)O)O	LOWIKMYPLIPDBI-VQWMHQLJSA-N	No	2.6	346.214	0
6335911	Tauroglycocholic Acid			C28H48N2NaO8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na]	WKHLLIRETSZJBP-QRPKJZHMSA-N	Yes	NA	595.303	0
6437382	Cyanoginosin-LA			C46H67N7O12	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C	DIAQQISRBBDJIM-DRSCAGMXSA-N	No	3.5	909.485	0
6438232	Penicillin F	C17402		C14H20N2O4S	CCC=CCC(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O	QRLCJUNAKLMRGP-ZTWGYATJSA-N	No	1.9	312.114	0
6450080	Sch 38646			C49H77NO18	CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)OC(=O)C)C)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)OC(=O)C)CC=O)C)C)COC(=O)C	QSPHUZGDGNBMHM-FBMGVBCBSA-N	No	3.8	967.514	0
6442682	Ligustroside			C25H32O12	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O	GMQXOLRKJQWPNB-CLINQFSRSA-N	No	-0.1	524.189	0
6438572	Schisantherin B	C17814		C28H34O9	CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC	BKGUPIVDQHHVMV-RZGKOBFOSA-N	No	4.6	514.22	0
6438991	Dha peroxide			C22H32O4	C(CC(=O)O)C=CCC=CCC=CCC=CCC=CCC=CCCOO	OFUHSHTUIKTZIJ-CZOWTCDCSA-N	No	5	360.23	0
6439109	11,12-Dihydroxyeicosatetraenoic acid			C20H32O4	CCCCCCCCC(C(CC=CC=CC=CC=CC(=O)O)O)O	FIEQPEXIQSRLJW-FEAZVMMESA-N	No	5.2	336.23	0
6439510	XR 5082			C22H23N3O2S	CN(C)CCSC1=CC=C(C=C1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2	RYRKPESQGOEIQY-WOBBTWAASA-N	No	3.5	393.151	0
6436265	Himbacine			C22H35NO2	CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C	FMPNFDSPHNUFOS-LPJDIUFZSA-N	No	5	345.267	0
6439868	Fce 20700			C22H34O4	CCCCC(C)C(C#CC1CCC(=O)C1CC=CCCCC(=O)OC)O	WPNSDQNZGLPFNT-LKTBELLOSA-N	No	3.9	362.246	0
6325794	AC1O3DT7			C21H20O11	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	OXGUCUVFOIWWQJ-OQCXDQQJSA-N	No	0.9	448.101	0
6437381	GTPE			C17H26O3	CCCCC=CC=CC=CC=CC=COCC(CO)O	UCSSTHOWGCFAPL-QEFDYAAMSA-N	No	3.8	278.188	0
6439124	122547-72-2			C29H44O8	CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC	WPMGNXPRKGXGBO-UELCMFTISA-N	No	3.5	520.304	0
6449792	1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine			C42H82NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	RRVPPYNAZJRZFR-MRCUWXFGSA-N	No	13.6	759.578	0
6386842	Ethyl arachidonate			C22H36O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC	SNXPWYFWAZVIAU-ZMDWBYSWSA-N	No	7	332.272	0
6325056	Deoxyelephantopin	C09388		C19H20O6	CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2	JMUOPRSXUVOHFE-GZZMZBIISA-N	No	2.4	344.126	0
6439506	XR 1853			C22H23N3O3	CN(C)CCOC1=CC=C(C=C1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2	SKAOOZAHHYQXKN-WOBBTWAASA-N	No	3	377.174	0
6483649	Uvangoletin		HMDB0132914	C16H16O4	COC1=CC(=CC(=C1C(=O)CCC2=CC=CC=C2)O)O	FYPYWIYWMVCNCS-UHFFFAOYSA-N	No	3.3	272.105	0
6436407	Cyclosporine metabolite M21			C61H109N11O12	CCC1C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C	MIIRLHRXLLVIMF-SHHOIMCASA-N	No	7.3	1187.826	0
6436237	UNII-178AQM8R56			C16H18O9	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	CWVRJTMFETXNAD-BMNNCGMMSA-N	No	-0.4	354.095	0
6419429	Nocardicin B	C17350		C23H24N4O9	C1C(C(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=NO)C3=CC=C(C=C3)OCCC(C(=O)O)N	CTNZOGJNVIFEBA-TWTPMLPMSA-N	No	-1.1	500.154	0
6443213	Methyl linoleate-9,10-ozonide			C19H34O5	CCCCCC=CCC=CCCCCCCCC(=O)OCOOO	ARDFPBHEICAOCA-HZJYTTRNSA-N	No	6.4	342.241	0
6449901	Isocyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)OC(C(C(=O)N1)NC)C(C)CC=CC)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	QEKLELUAISGHEL-RFBIWTDZSA-N	No	7.6	1201.841	0
6438742	1,25-(OH)2-Nord3			C26H42O3	CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1(CCC2CCCC(C)(C)O)C	CWCCPPGYDPQNEF-XMPYMTSYSA-N	No	4.8	402.313	0
6438908	Curacin B			C23H35NOS	CC1CC1C2=NC(CS2)C=CCCC=CC=C(C)CCC(CC=C)OC	LUEYTMPPCOCKBX-ODRFWBCESA-N	No	6.1	373.244	0
6429433	(S)-trans-Pinane			C10H18	CC1CCC2CC1C2(C)C	XOKSLPVRUOBDEW-CIUDSAMLSA-N	No	3.9	138.141	0
6444261	Pkh 2 dye			C42H63IN2O2	CCCCCCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCC.[I-]	YNBJCQVKLIMGKE-UHFFFAOYSA-M	Yes	NA	754.393	0
6325421	CHEMBL149674			C25H24O12	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	UFCLZKMFXSILNL-WVFSXIJASA-N	No	1.5	516.127	0
6438353	Bntx-7			C27H27NO4	C1CC1CN2CCC34C5C(=O)C(=CC6=CC=CC=C6)CC3(C2CC7=C4C(=C(C=C7)O)O5)O	WXOUFNFMPVMGFZ-XEGDMQTMSA-N	No	4	429.194	0
6334738	ddU-HP			C9H12N2O6P+	C1CC(OC1CO[P+](=O)O)N2C=CC(=O)NC2=O	MADSMGAOPCLDPE-POYBYMJQSA-P	No	-0.8	275.043	1
6439583	Tetracosapentaenoic acid			C24H38O2	CCCCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O	KXVFBCSUGDNXQF-DNHDRHJDSA-N	No	9.6	358.287	0
6437473	trans-2-Hexenyl salicylate			C13H16O3	CCCC=CCOC(=O)C1=CC=CC=C1O	DLWPCXLFHSLSMZ-QPJJXVBHSA-N	No	3.5	220.11	0
6435135	Tiaprost			C20H28O6S	C1C(C(C(C1O)C=CC(COC2=CSC=C2)O)CC=CCCCC(=O)O)O	FYBFDIIAPRHIQS-SYJKBYRUSA-N	No	1.7	396.161	0
6438668	MFMOme			C7H13FN2O2	COC(=O)C(CF)(C=CCN)N	KIQXCFBLXGRXPY-NSCUHMNNSA-N	No	-1.1	176.096	0
6442451	Saponaceolide B			C30H46O6	CC1(C(CCC(=C)C1CC=C2CCOC2=O)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3)C	SCWVCRCOVNDPJB-YUXBFPDTSA-N	No	5	502.329	0
6452294	Leonuride	C17011		C15H24O9	CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	VELYAQRXBJLJAK-MJSCJBMMSA-N	No	-2.2	348.142	0
6439260	Tei 3313			C23H30O5S	CSC1=CC(C(=CC=CC(CCCO)O)C1=O)(CCCCOC2=CC=CC=C2)O	TTYCPWCOWCUKKS-JERDJRHPSA-N	No	3	418.181	0
6420050	AMIPRILOSE HYDROCHLORIDE			C14H28ClNO6	CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C.Cl	RJNRORZRFGUAKL-FSAHRIPGSA-N	Yes	NA	341.161	0
6441200	Mdl-28842			C10H10FN5O3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(=CF)O3)O)O	NAWIFPQLACUTSO-MXGDDHKLSA-N	No	-1.6	267.077	0
6414792	Panfuran S	"D02518;C19289"		C11H11N5O5	C1=C(OC(=C1)[N+](=O)[O-])C=CC2=CN=C(N=N2)N(CO)CO	RQWQIVXLPCFXCO-OWOJBTEDSA-N	No	0	293.076	0
6444688	LY223982			C30H30O7	COC1=CC=C(C=C1)C=CCCCCOC2=C(C=C(C=C2)C(=O)C3=CC(=CC=C3)C(=O)O)CCC(=O)O	SYZSSLLFRVDRHL-QPJJXVBHSA-N	No	5.8	502.199	0
6372334	Cgp 39551			C8H16NO5P	CCOC(=O)C(C=C(C)CP(=O)(O)O)N	OKDOWCKDTWNRCB-GQCTYLIASA-N	No	-3.4	237.077	0
6441236	Agn 190121			C20H22O2	CC1=C(C(CCC1)(C)C)C=CC#CC2=CC=C(C=C2)C(=O)O	BNVDMMYUHOFRII-WEVVVXLNSA-N	No	5	294.162	0
6440861	Onopordopicrin			C19H24O6	CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)CO	NOZAJYKZMCFNFG-DGKKXOEVSA-N	No	0.9	348.157	0
6441265	Microcystin LL			C49H73N7O12	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC(C)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C	GLDUYXHQWLQPRR-IIERUUKBSA-N	No	4.8	951.532	0
6440225	5,11,14-Eicosatrienoic acid			C20H34O2	CCCCCC=CCC=CCCCCC=CCCCC(=O)O	PRHHYVQTPBEDFE-CDCWTTDFSA-N	No	6.7	306.256	0
6439270	alpha-Fmda			C7H13FN4O2	C(C=CC(CF)(C(=O)O)N)N=C(N)N	UDWPEHOXJIIOEY-OWOJBTEDSA-N	No	-4.1	204.102	0
6142670	8-OH-Pipat			C16H22INO	CCCN(CC=CI)C1CCC2=C(C1)C(=CC=C2)O	QBXHUZJZYDSLRH-RUDMXATFSA-N	No	4.4	371.075	0
6436831	Roquefortine			C22H23N5O2	CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25	SPWSUFUPTSJWNG-LIMLNZRCSA-N	No	3	389.185	0
6426727	1-Plpea			C39H74NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	HBZNVZIRJWODIB-BCTRXSSUSA-N	No	9.7	715.515	0
6441155	Guanido-amphotericin B			C55H90N4O17	CCNC(=NCCCN(C)C)NC1C(C(OC(C1O)OC2CC3C(C(CC(O3)(CC(CC(C(CCC(CC(CC(=O)OC(C(C(C(C=CC=CC=CC=CC=CC=CC=C2)C)O)C)C)O)O)O)O)O)O)O)C(=O)O)C)O	JPTRUUGLFRAUGG-RZFLDKJTSA-N	No	1	1078.63	0
6449835	(13S)-12,13-epoxyoctadeca-9,11-dienoic acid			C18H30O3	CCCCCC1C(=CC=CCCCCCCCC(=O)O)O1	ZFVKKBAQVWQQHP-MEQKAPTFSA-N	No	5.6	294.219	0
6438559	10-Mbctya			C16H12O3S	COC1=CC2=CC=CC=C2C(=CC(=O)O)C3=C1SC=C3	XIKRQPKFOKKGGW-UKTHLTGXSA-N	No	3	284.051	0
6429110	1-(2,3-dihydroxyphenyl)ethanone		HMDB0029658	C8H8O3	CC(=O)C1=C(C(=CC=C1)O)O	HEJLFBLJYFSKCE-UHFFFAOYSA-N	No	1.6	152.047	0
6440124	IVDU			C11H13IN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)C=CI)CO)O	LOLNFJHUEIDGNH-PIXDULNESA-N	No	-0.2	379.987	0
6440450	ACPEC			C8H12ClNO3S	CC(=O)NC(CSCC=CCl)C(=O)O	HTIMWNVASRHSBX-XDVGHUOJSA-N	No	0.7	237.023	0
6438490	Sma ester			C16H22O5	CCCCO.C=CC1=CC=CC=C1.C(=CC(=O)O)C(=O)O	HENWYMAZWHQQBO-FJOGWHKWSA-N	Yes	NA	294.147	0
6439689	23,25-DO-Vitamin D3			C27H42O4	CC(CC(C(=O)C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	LYVJVKJTSXESPC-SLOLHKEZSA-N	No	4.4	430.308	0
6325127	Ajugol			C15H24O9	CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	VELYAQRXBJLJAK-XKKWFBPMSA-N	No	-2.2	348.142	0
6439536	Pgf2alpha 9-methyl ether			C21H36O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)OC)O)O	DHUJYNACDMVDIE-YNPSZXEPSA-N	No	3.3	368.256	0
6338015	Alilusem			C17H15ClN2O5S	CC1=CC=CC=C1C(=O)N2CCC(=NOS(=O)(=O)O)C3=C2C=C(C=C3)Cl	QQCSUWGQBREWRO-XDJHFCHBSA-N	No	3.1	394.039	0
6441071	Opt-pgf1 ME			C23H34O6	COC(=O)CCCOCCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O	FGMHVNJNGJNVQV-WGDWFABMSA-N	No	2	406.236	0
6453679	17,20-Dihydroxypregnan-3-one			C21H34O3	CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O)O	MPTVBUPVUGSWNS-KXJUVYHKSA-N	No	3.2	334.251	0
6438971	4-Amidinophenyl 2-methylcinnamate			C17H16N2O2	CC(=CC1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)C(=N)N	XJXVAZPKMQGXJG-VAWYXSNFSA-N	No	3.1	280.121	0
6432516	Madiol			C20H32O2	CC12CCC(CC1=CCC3C2CCC4(C3CCC4(C)O)C)O	WRWBCPJQPDHXTJ-QLMYBWCRSA-N	No	3.7	304.24	0
6477000	Neriifolin			C30H46O8	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O	VPUNMTHWNSJUOG-YOTNSGMISA-N	No	2.1	534.319	0
6366726	Agn 191659			C23H28O2S	CC1=CC2=C(C=C1C(=CC3=CC=C(S3)C(=O)O)C)C(CCC2(C)C)(C)C	QPAMXNZWXFZISY-SDNWHVSQSA-N	No	7.9	368.181	0
6439687	25(OH)D3-Pol			C27H40O5	CC(CC1CC(C(=O)OO1)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)O)C	DBDDUVJJIVBQPI-WWBRWCDLSA-N	No	5.1	444.288	0
6321404	CYCASIN			C8H16N2O7	C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-]	YHLRMABUJXBLCK-IRCVIWNGSA-N	No	-2.6	252.096	0
6439070	10,11-Dihydroleukotriene B4			C20H34O4	CCCCCC=CCC(CCC=CC=CC(CCCC(=O)O)O)O	NKUPFHTVILUPKF-GWURPDJQSA-N	No	4.3	338.246	0
6429016	2-acetyl-2-pyrroline			C6H9NO	CC(=O)C1=CCCN1	ZEKCQHIPQALHSP-UHFFFAOYSA-N	No	0.7	111.068	0
6477012	Borrelidin			C28H43NO6	CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C	OJCKRNPLOZHAOU-GKWJXJFESA-N	No	5.6	489.309	0
6391575	Methomyl oxime			C3H7NOS	CC(=NO)SC	TYEVWCPZVQACAE-ARJAWSKDSA-N	No	0.9	105.025	0
6436814	Ascochlorin			C23H29ClO4	CC1CCC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)C	SETVRSKZJJWOPA-MNGIZWTHSA-N	No	6.2	404.175	0
6446789	Ansamitocin P-3'			C32H43ClN2O9	CCCC(=O)OC1CC(=O)N(C2=C(C(=CC(=C2)CC(=CC=CC(C3(CC(C(C4C1(O4)C)C)OC(=O)N3)O)OC)C)OC)Cl)C	WLKHTIAFMSHJLG-BYXOJEECSA-N	No	2.9	634.266	0
6442836	Exp 631			C17H25NO5S	CC(C)(C1(CCN(CC1)C)C2=CSC=C2)O.C(=CC(=O)O)C(=O)O	UPIVEKIRCYVMLE-BTJKTKAUSA-N	Yes	NA	355.145	0
6436129	Nelezaprine maleate	D05135		C22H25ClN2O4	CN(C)CCC=C1C2=CC=CN2CCC3=C1C=C(C=C3)Cl.C(=CC(=O)O)C(=O)O	VYRCMVSAQWJLPL-CXKXOZANSA-N	Yes	NA	416.15	0
6438614	AC1O5PZP			C22H24O4	COC(=O)CC(CC(C=CC=C(C1=CC=CC=C1)C2=CC=CC=C2)O)O	NSZBOSJMBQKKKB-ZCBOBATRSA-N	No	3.8	352.167	0
6437859	Amiridin			C12H17ClN2	C1CCC2=C(C1)C(=C3CCCC3=N2)N.Cl	FERZJAONQGPFCU-UHFFFAOYSA-N	Yes	NA	224.108	0
6475119	Acetylursolic acid			C32H50O4	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O	PHFUCJXOLZAQNH-OTMOLZNZSA-N	No	7.9	498.371	0
6443305	Lactosylsphingosine			C30H57NO12	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)N)O	MQKSCOKUMZMISB-CPXFYUIJSA-N	No	1.5	623.388	0
6439401	UNII-FZ6T2MQR9R			C25H36O5	CC(CC=CC1C(CC(=O)C1CCC=CCCC(=O)OC)O)(C=CC2=CCCC2)O	ZZVPHCPLTZTOBC-GEQFKEHBSA-N	No	2.8	416.256	0
6335913	Mordenite (AlNaH6(SiO3)5)			AlH10NaO15Si5	O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.[Na].[Al]	RMKJAAPVONZTMN-UHFFFAOYSA-N	Yes	NA	439.858	0
6439297	Ono-NT 126			C20H26BrNO4S	C1CC2CC1C(C2C=CCCCC(=O)O)CNS(=O)(=O)C3=CC=C(C=C3)Br	QAROALJSMVITBH-PYJGBCDKSA-N	No	4.4	455.077	0
6440759	2-Chlorovinylarsonous acid			C2H4AsClO2	C(=C[As](O)O)Cl	HOVKNGHQENGTOX-OWOJBTEDSA-N	No	NA	169.912	0
6436013	Abeado			C15H23N7O3	CN(CC=CCN)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	YWJCZGDVJQLZET-GGHFOJMISA-N	No	-1.5	349.186	0
6440807	De-N-acetyllysoGM1			C53H97N3O28	CCCCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)N)OC5(CC(C(C(O5)C(C(CO)O)O)N)O)C(=O)O)O)O)O)N)O	RINPOXNCRXGFAV-FNXAHOOKSA-N	No	-6.4	1223.626	0
6337000	Nepheline (Na(alsio4))			AlH4NaO4Si	O[Si](O)(O)O.[Na].[Al]	SPPOVYALFLURKN-UHFFFAOYSA-N	Yes	NA	145.959	0
6441931	PG Ono 802			C22H36O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)O)O)O	QKSCEMRWJSJFCT-MAHJIVSJSA-N	No	3.9	380.256	0
6438711	Thromboxane B3		HMDB0005099	C20H32O6	CCC=CCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O	OYPPJMLKAYYWHH-OHVJZDGFSA-N	No	1.9	368.22	0
6419942	Hydrocotarnine hydrobromide			C12H16BrNO3	CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.Br	VMLDPXIOBIJNAW-UHFFFAOYSA-N	Yes	NA	301.031	0
6438509	F 1439			C17H13ClO3	CC(=CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl)C(=O)O	PPNXEQJVVYPABW-ZHACJKMWSA-N	No	4.3	300.055	0
6473765	Echitamine			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-RUVZTYBISA-N	No	0.7	385.213	1
6438813	25-Hydroxydihydrotachysterol(2)			C28H46O2	CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)(C)O)C)O	CJYKTRYRFPHSGB-NSPQWHJASA-N	No	6.3	414.35	0
6439254	Mdl 72392			C9H10FNO	C1=CC(=CC(=C1)O)C(=CF)CN	XFDXQLJFMLWWJA-YVMONPNESA-N	No	1.2	167.075	0
6443432	Ro 11503			C22H27ClO2	CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)C)Cl)C	NXIHLBSXOXSDDK-PAAZSCCJSA-N	No	7.5	358.17	0
6449801	AC1O6A5L			C20H36	CCCCC=C.CC=C(C)CC=C.CC(=CCC=C)C	CNVLZIITFNQVDE-QVSSGMAGSA-N	Yes	NA	276.282	0
6371716	Ethyl linolenate			C20H34O2	CCC=CCC=CCC=CCCCCCCCC(=O)OCC	JYYFMIOPGOFNPK-XSHSMGBESA-N	No	6.6	306.256	0
6442216	Breflate			C20H31NO5	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)OC(=O)CN(C)C	ZZWKZQDOSJAGGF-BVTJJHQYSA-N	No	2.7	365.22	0
6474106	Alvonal MR			C30H44O9	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O	XQCGNURMLWFQJR-JHVHLWGGSA-N	No	0.8	548.299	0
6436259	Cgp 7040			C51H67N3O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N5CCN(CC5)CC6=C(C=C(C=C6C)C)C)O)O)C	ILHGDLYAJLWSGO-YAAICTFBSA-N	No	8	913.472	0
6443590	25-Dehydrocholecalciferol			C27H42O	CC(CCCC(=C)C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JYGGSELSVHHQDI-YHJXBONMSA-N	No	7.8	382.324	0
6443955	Coumamidine gamma1			C33H49N13O13	CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC(=O)NCCC(=N)N)N=C(N)N)O)NC(=O)NC3C(C(C(CO3)OC4COC5C(C4O)N(C(=O)N5)C(=O)N)O)NC(=O)N	RALPRAPANVNIPH-QPJJXVBHSA-N	No	-6.1	835.357	0
6442147	Vufb 14524			C24H28N2O7S	CCN(CC)CC(=O)NC1C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C13.C(=CC(=O)O)C(=O)O	BLMOZBBWUDAFFM-WLHGVMLRSA-N	Yes	NA	488.162	0
6454792	Polystyrene-poly(gamma-benzylglutamate) copolymer			C20H23NO4	C=CC1=CC=CC=C1.C1=CC=C(C=C1)COC(=O)CCC(C(=O)O)N	SURDCRQZGJMDIB-PPHPATTJSA-N	Yes	NA	341.163	0
6439154	LY-256548			C19H27NO2S	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C(=O)N(CS2)C	IXCMEASJCGKKQS-GDNBJRDFSA-N	No	5.4	333.176	0
6440410	Acetyldehydro-3-(2-thienyl)-ala-tyr			C18H18N2O5S	CC(=O)NC(=CC1=CC=CS1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O	FJPSVDIQXPBFGT-IZNAZMGOSA-N	No	2	374.094	0
6400741	Psammaplin A			C22H24Br2N4O6S2	C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C=C2)O)Br)Br)O	LMAFSGDNHVBIHU-XUIWWLCJSA-N	No	4.8	663.948	0
6400606	Mtp 3631			C16H24N5O4S-	C1CC(CN(C1)C2=NC(=NC3=C2OC(CC3)S(=O)[O-])N4CCNCC4)O	WYFVWDDMEMOMAG-UHFFFAOYSA-M	No	-0.5	382.155	-1
6258392	9-Octadecenylamine			C18H37N	CCCCCCCCC=CCCCCCCCCN	QGLWBTPVKHMVHM-MDZDMXLPSA-N	No	7.6	267.293	0
6443919	Cdname			C18H23ClO2	CC(C)(C=CCCCC(=O)OC)C=CC1=CC=C(C=C1)Cl	ZNVHPMIFDSVQMB-RERNGKIOSA-N	No	5.4	306.139	0
6381428	Deoxyelephantopin			C19H20O6	CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2	JMUOPRSXUVOHFE-UXBLZVDNSA-N	No	2.4	344.126	0
6438839	Pta-OM			C26H39NO4	CC1(C2CC1C(C(C2)NCC(CC3=CC=C(C=C3)OC)O)CC=CCCCC(=O)O)C	MHXQPPSIBAHEII-GQCTYLIASA-N	No	2.4	429.288	0
6438933	Bryostatin 8			C45H68O17	CCCC(=O)OC1CC2CC(CC(=O)OC(CC3CC(=CC(=O)OC)C(C(O3)(C(C=CC4CC(=CC(=O)OC)CC(O4)CC(C1(C)C)(O2)O)(C)C)O)OC(=O)CCC)C(C)O)O	SZVIECHSRIAHOF-QASJVHIUSA-N	No	3.2	880.446	0
6444108	Oleoylimidazolide			C21H36N2O	CCCCCCCCC=CCCCCCCCC(=O)N1C=CN=C1	JLVFNKRGKLUGOJ-KTKRTIGZSA-N	No	7.4	332.283	0
6441132	Trecetilide fumarate	D06206		C46H78F2N4O10S2	CCN(CCCCCC(C)(C)F)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCN(CCCCCC(C)(C)F)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=CC(=O)O)C(=O)O	ODFOUAATRQAOLG-MMSVOLSESA-N	Yes	NA	948.513	0
6442261	SM-10906			C22H38O5	CCCCC(C)CC(C=CC1C2CC(CC2CC1O)CCOCC(=O)O)O	KCWJAXJEGXEZQC-JKVOQSHXSA-N	No	4.4	382.272	0
6439125	Histidyl-6,7-dihydroxyphenylalanylglycyl-6-bromo-8,9-didehydrotryptamine			C27H28BrN7O5	C1=CC(=C(C=C1CC(C(=O)N(C(=O)CNC=CC2=CNC3=C2C=CC(=C3)Br)C(=O)C(CC4=CN=CN4)N)N)O)O	LMLIIBIHCYDKGG-HEQLHIRUSA-N	No	1.9	609.134	0
6327386	METHYLDICHLOROSILANE			CH3Cl2Si	C[Si](Cl)Cl	KTQYJQFGNYHXMB-UHFFFAOYSA-N	No	NA	112.938	0
6437829	Prostaglandin D2 methyl ester			C21H34O5	CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)OC)O	WNBMQMMGBBWUOZ-BYNKDMOPSA-N	No	2.9	366.241	0
6439341	AC1O5RGZ			C11H13NO2S	CN(C(=O)C=CC1=CC=CC=C1SC)O	ZYOVPHVRMNKWBD-BQYQJAHWSA-N	No	1.8	223.067	0
6442078	P-10-Triglyceride			C65H98O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)OC(=O)CCCCCCCC=CCCCCCCCC	BSGJPMIKPMOXOD-CLFAGFIQSA-N	No	23.5	974.736	0
6451999	Carbonoperoxoic acid, disodium salt			CNa2O4	C(=O)([O-])O[O-].[Na+].[Na+]	UDYLZILYVRMCJW-UHFFFAOYSA-L	Yes	NA	121.959	0
6604080	AC1O7G8K			C14H14N8O4S3	CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O	MLYYVTUWGNIJIB-SKDRFNHKSA-N	No	-0.4	454.03	0
6918942	Bromodeoxyuridine			C9H11BrN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O	WOVKYSAHUYNSMH-VQVTYTSYSA-N	No	-0.3	305.985	0
6604926	792173-99-0			C17H13N5O2	CC1=NC2=C(O1)C=C(C=C2)NC(=O)NC3=C4C(=NC=C3)C=CC=N4	AKMNUCBQGHFICM-UHFFFAOYSA-N	No	2	319.107	0
6918483	Artenimol			C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-HVDUHBCDSA-N	No	2.5	284.162	0
6713579	UNII-I3C6K25IV7			C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-QYESYBIKSA-N	No	-2.1	164.068	0
6997572	(R)-Carprofen			C15H12ClNO2	CC(C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O	PUXBGTOOZJQSKH-MRVPVSSYSA-N	No	4	273.056	0
6603851	UNII-97BT14C36A			C16H16ClNO3	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	TVURRHSHRRELCG-ZDUSSCGKSA-N	No	2.4	305.082	0
6604001	(r)-salmeterol			C25H37NO4	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	GIIZNNXWQWCKIB-VWLOTQADSA-N	No	3.9	415.272	0
6950181	UNII-M8Q69OD5W1			C8H8O5	C1=CC(=C(C=C1C(C(=O)O)O)O)O	RGHMISIYKIHAJW-SSDOTTSWSA-N	No	-0.6	184.037	0
6540254	(3S)-3-amino-4-oxobutanoic acid			C4H7NO3	C(C(C=O)N)C(=O)O	CGJJPOYORMGCGE-VKHMYHEASA-N	No	-3.9	117.043	0
6603885	L-Ibotenic acid			C5H6N2O4	C1=C(ONC1=O)C(C(=O)O)N	IRJCBFDCFXCWGO-BYPYZUCNSA-N	No	-3.9	158.033	0
6917951	beraprost			C24H30O5	CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)O)O)O	CTPOHARTNNSRSR-APJZLKAGSA-N	No	3.2	398.209	0
6603772	UNII-B2J688UBOB			C14H10Cl4	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	JWBOIMRXGHLCPP-ZDUSSCGKSA-N	No	6.2	319.951	0
6917849	Modrefen			C20H27NO3	CC12CCC3C(C1CCC2O)CCC45C3(CC(C(=O)C4O5)C#N)C	RLQVKDVIBJCQGE-WDUCDQOOSA-N	No	2.8	329.199	0
6604023	5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol			C12H19NO3	CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O	XWTYSIMOBUGWOL-NSHDSACASA-N	No	0.9	225.136	0
6604218	61248-75-7			C10H14O4	COC1=CC=CC=C1OCC(CO)O	HSRJKNPTNIJEKV-MRVPVSSYSA-N	No	1.4	198.089	0
6539369	GW806290X			C18H14N6O2	C1COC2=C(O1)C=CC(=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4	WIIIHAKKVLVGJX-UHFFFAOYSA-N	No	2.2	346.118	0
6603987	CHEBI:87696			C24H33N3O4	CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O	XKLMZUWKNUAPSZ-HXUWFJFHSA-N	No	2.7	427.247	0
6911854	Myronate		HMDB0034070	C10H17NO9S2	C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	PHZOWSSBXJXFOR-PTGZALFTSA-N	No	-1.1	359.034	0
6610214	methanandamide			C23H39NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO	SQKRUBZPTNJQEM-JOCHJYFZSA-N	No	5.8	361.298	0
6710775	KBio3_002961			C8H10FNO2S	C1=CC=C(C(=C1)CCN)S(=O)(=O)F	TZJAEGCLMLTGRJ-UHFFFAOYSA-N	No	1	203.042	0
6857471	21H-biline			C19H14N4	C1=CC(=CC2=NC(=CC3=CC=C(N3)C=C4C=CC=N4)C=C2)N=C1	PPRBOEHFGAHFGC-UHFFFAOYSA-N	No	1.2	298.122	0
6994343	UNII-Q2O0DLD977			C10H15NO2	CC(CC1=CC(=C(C=C1)O)OC)N	GPBOYXOSSQEJBH-SSDOTTSWSA-N	No	0.6	181.11	0
6861538	NSC60165			C13H9Cl2N3O	C1=CC(=C(C=C1C=NNC(=O)C2=CC=NC=C2)Cl)Cl	QUEWUOJFERKSEI-CAOOACKPSA-N	No	3	293.012	0
6951129	58993-79-6			C10H15NO	CC(CC1=CC=C(C=C1)OC)N	NEGYEDYHPHMHGK-MRVPVSSYSA-N	No	1.8	165.115	0
6539414	GW827106X			C25H20N6O3	COC1=CC=C(C=C1)C2=NN3C(=C2C4=NC(=NC=C4)NC5=CC6=C(C=C5)OCCO6)C=CC=N3	PHMQSKGFSDGFMK-UHFFFAOYSA-N	No	3.8	452.16	0
6604206	(S)-Bendroflumethiazide			C15H14F3N3O4S2	C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2	HDWIHXWEUNVBIY-AWEZNQCLSA-N	No	1.2	421.038	0
6536864	Ceftazidime pentahydrate	D00921		C22H32N6O12S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O	NMVPEQXCMGEDNH-TZVUEUGBSA-N	Yes	NA	636.152	0
6603901	79558-09-1			C22H26O7	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC=C(C=C2)OCC(=O)O	HBBVCKCCQCQCTJ-UHFFFAOYSA-N	No	4.7	402.168	0
6951127	58993-78-5			C10H15NO	CC(CC1=CC=C(C=C1)OC)N	NEGYEDYHPHMHGK-QMMMGPOBSA-N	No	1.8	165.115	0
6931199	AC1OC2FO			C10H14O3	CC1=CC=CC=C1OCC(CO)O	JWDYCNIAQWPBHD-VIFPVBQESA-N	No	1.4	182.094	0
6857373	3,3-Dichloropropionic acid			C3H4Cl2O2	C(C(Cl)Cl)C(=O)O	HFPLCFMATPQWMD-UHFFFAOYSA-N	No	1.1	141.959	0
6950574	7423-92-9			C9H11NO3	C1=CC=C(C(=C1)CC(C(=O)O)N)O	WRFPVMFCRNYQNR-ZETCQYMHSA-N	No	-1.8	181.074	0
6917067	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-NXPDYKKBSA-N	No	4.2	834.545	0
6603919	CHEBI:83330			C11H17NO3	CC(C)NCC(C1=CC(=CC(=C1)O)O)O	LMOINURANNBYCM-NSHDSACASA-N	No	0.7	211.121	0
6539424	GW829055X			C22H15ClN6	C1=CC=C(C=C1)NC2=NC=CC(=N2)C3=C4C=CC=NN4N=C3C5=CC=C(C=C5)Cl	KFMDNTIUGNJKPB-UHFFFAOYSA-N	No	4.7	398.105	0
6713986	AC1O8PYY			C17H25ClN2O3	CCC1=CC(=C(C(=C1O)C(=O)NCC2CCCN2CC)OC)Cl	AADCDMQTJNYOSS-UHFFFAOYSA-N	No	3.1	340.155	0
6603979	(S)-quinacrine			C23H30ClN3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	GPKJTRJOBQGKQK-INIZCTEOSA-N	No	6	399.208	0
6916151	105511-96-4			C17H13ClFNO4	CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl	JBDHZKLJNAIJNC-UHFFFAOYSA-N	No	3.9	349.052	0
6539385	GW810372X			C18H13F3N6O2	COC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)OC(F)(F)F)C=C1	IXSZNCPQZGGHKB-UHFFFAOYSA-N	No	3.9	402.105	0
6604902	cisapride			C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	DCSUBABJRXZOMT-UNMCSNQZSA-N	No	3.4	465.183	0
6710159	AC1O8IPR			C27H41NO4	CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O	KKUHRHHCDFHCIB-VWLOTQADSA-N	No	7.6	443.304	0
6997255	AC1OE1PM			C12H18IN	CC(C)NC(C)CC1=CC=C(C=C1)I	ISEHJSHTIVKELA-SNVBAGLBSA-N	No	3.6	303.048	0
6918487	Imisopasem manganese			C21H35Cl2MnN5	C1CCC2C(C1)NCCNC3CCCCC3NCC4=CC=CC(=N4)CN2.Cl[Mn]Cl	WXEMWBBXVXHEPU-XNPJUPKFSA-L	Yes	NA	482.165	0
6870950	N'-(2-(Benzyloxy)benzylidene)isonicotinohydrazide			C20H17N3O2	C1=CC=C(C=C1)COC2=CC=CC=C2C=NNC(=O)C3=CC=NC=C3	QVBSLZRLPJMGOH-HYARGMPZSA-N	No	3.2	331.132	0
6711198	AC1O8KZD			C7H14N6S2	CC(=NNC(=S)NC)C=NNC(=S)NC	VEXRMMJOMMTPKJ-UHFFFAOYSA-N	No	0	246.072	0
6539411	GW827105X			C24H17F3N6O	COC1=CC=C(C=C1)C2=NN3C(=C2C4=NC(=NC=C4)NC5=CC=CC(=C5)C(F)(F)F)C=CC=N3	BWBYKJFTJZIURF-UHFFFAOYSA-N	No	5	462.142	0
6539412	GW827396X			C23H16F2N6O	COC1=CC=C(C=C1)C2=NN3C(=C2C4=NC(=NC=C4)NC5=CC(=C(C=C5)F)F)C=CC=N3	LKJHBVBZNPEUNP-UHFFFAOYSA-N	No	4.3	430.135	0
6610120	BCB02_000157			C9H6O3	C1=CC(=O)OC(=C1)C2=CC=CO2	AIUOJMNJBOOZPH-UHFFFAOYSA-N	No	1.5	162.032	0
6918344	KC-12615			C29H34N2O6	C1CCC(C1)(CC(CCC2=CC=CC=C2)C(=O)O)C(=O)NC3CCC4=CC=CC=C4N(C3=O)CC(=O)O	RSRHEOWMSRYTNB-PKTZIBPZSA-N	No	4.2	506.242	0
6539397	GW819077X			C23H15F3N6	C1=CC=C(C=C1)C2=NN3C(=C(C=N3)C4=NC(=NC=C4)NC5=CC=CC(=C5)C(F)(F)F)C=C2	WZYFWJBVNQRGCX-UHFFFAOYSA-N	No	5	432.131	0
6917698	cisapride		HMDB0014742	C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	DCSUBABJRXZOMT-IRLDBZIGSA-N	No	3.4	465.183	0
6604378	r-econazole			C18H15Cl3N2O	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	LEZWWPYKPKIXLL-SFHVURJKSA-N	No	5.3	380.025	0
6934230	(S)-3-Amino-3-(4-hydroxyphenyl)propanoic acid	C21308		C9H11NO3	C1=CC(=CC=C1C(CC(=O)O)N)O	JYPHNHPXFNEZBR-QMMMGPOBSA-N	No	-1.8	181.074	0
6861518	Isonicotinic acid (4-chloro-benzylidene)-hydrazide			C13H10ClN3O	C1=CC(=CC=C1C=NNC(=O)C2=CC=NC=C2)Cl	AMDRLZATAWMLKJ-CXUHLZMHSA-N	No	2.1	259.051	0
6539390	GW807982X			C20H17F3N6O2	CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC(=C4)C(F)(F)F)OC)C=C1	FXUBIYKZSFWJQZ-UHFFFAOYSA-N	No	4	430.137	0
6539430	GW829906X			C24H17F3N6	CC1=NN2C(=C(C(=N2)C3=CC=CC=C3)C4=NC(=NC=C4)NC5=CC=CC(=C5)C(F)(F)F)C=C1	YYNPIMSTDPEJPS-UHFFFAOYSA-N	No	5.4	446.147	0
6918292	Win-35428			C16H20FNO2	CN1C2CCC1C(C(C2)C3=CC=C(C=C3)F)C(=O)OC	QUSLQENMLDRCTO-JYVUQVBGSA-N	No	2.7	277.148	0
6539440	gw 833373x			C23H17FN6	CC1=NN2C(=C(C(=N2)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NC5=CC=CC=C5)C=C1	QKEWQKWUSAUMEH-UHFFFAOYSA-N	No	4.6	396.15	0
6539409	GW827099X			C24H17FN6O2	C1COC2=C(O1)C=CC(=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4C6=CC=C(C=C6)F	VCIUEFSUNSUNPA-UHFFFAOYSA-N	No	3.9	440.14	0
6546298	Lopac-S-8502			C18H24NO4+	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C	LZCOQTDXKCNBEE-CTBOZYAPSA-N	No	1.3	318.171	1
6999973	BENZOYLARGININE-2-NAPHTHYLAMIDE			C23H25N5O2	C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2	DEFAKPKFXYITPZ-FQEVSTJZSA-N	No	2.6	403.201	0
6917907	Leptomycin B			C33H48O6	CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C	YACHGFWEQXFSBS-XYERBDPFSA-N	No	7.9	540.345	0
6539439	GW832467X			C26H19F3N6O2	CC1=NN2C(=C(C(=N2)C3=CC=C(C=C3)C(F)(F)F)C4=NC(=NC=C4)NC5=CC6=C(C=C5)OCCO6)C=C1	JLEUOCWABWBHQW-UHFFFAOYSA-N	No	5.1	504.152	0
6861537	Isonicotinic acid (2-chloro-benzylidene)-hydrazide			C13H10ClN3O	C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)Cl	BHNPCKGCEVFCOP-CXUHLZMHSA-N	No	2.4	259.051	0
6539417	GW828529X			C23H13F5N6	C1=CC2=C(C(=NN2N=C1)C3=CC=C(C=C3)C(F)(F)F)C4=NC(=NC=C4)NC5=CC(=C(C=C5)F)F	KLEPBNXGYXGZGI-UHFFFAOYSA-N	No	5.2	468.112	0
6916308	AC1OCDG7			C21H34N5O8P	CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C	UUBRGVWIANAYQD-UHFFFAOYSA-N	No	2.3	515.215	0
6870303	N'-benzylideneisonicotinohydrazide			C13H11N3O	C1=CC=C(C=C1)C=NNC(=O)C2=CC=NC=C2	UFMAHOLDSCSFMC-XNTDXEJSSA-N	No	1.5	225.09	0
6539418	GW828525X			C25H17F3N6O2	C1COC2=C(O1)C=CC(=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4C6=CC=C(C=C6)C(F)(F)F	MQWZYEDJGHLFFI-UHFFFAOYSA-N	No	4.7	490.137	0
6536812	Ono-1301			C26H24N2O4	C1CC2=C(C=CC=C2OCC(=O)O)C(=C1)CCON=C(C3=CC=CC=C3)C4=CN=CC=C4	WBBLIRPKRKYMTD-BYCLXTJYSA-N	No	4.9	428.174	0
6862522	N'-(2-nitrobenzylidene)isonicotinohydrazide			C13H10N4O3	C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)[N+](=O)[O-]	NXYCDDZNBGFGMD-OQLLNIDSSA-N	No	1.6	270.075	0
6612836	ICCB2_000262			C11H10O2	CC(=O)C(=O)C=CC1=CC=CC=C1	JMPLXHQWSUBRAF-UHFFFAOYSA-N	No	1.7	174.068	0
6709743	144735-57-9			C19H20O5	COC1=C(C=CC(=C1)C2=CC3=CC(=CC(=C3O2)OC)CCCO)O	FEONDVSBLGLFAZ-UHFFFAOYSA-N	No	3.5	328.131	0
6857497	Morphinan			C16H21N	C1CCC23CCNC(C2C1)CC4=CC=CC=C34	INAXVFBXDYWQFN-XHSDSOJGSA-N	No	3	227.167	0
6539413	GW829115X			C24H16ClF3N6O	COC1=CC=C(C=C1)C2=NN3C(=C2C4=NC(=NC=C4)NC5=CC(=C(C=C5)Cl)C(F)(F)F)C=CC=N3	WFOPNLUSQIIBIX-UHFFFAOYSA-N	No	5.6	496.103	0
6898483	INH 4BuOPhCHO d			C17H19N3O2	CCCCOC1=CC=C(C=C1)C=NNC(=O)C2=CC=NC=C2	HQPHKUGNSIDXNK-CPNJWEJPSA-N	No	3	297.148	0
6539382	GW811761X			C19H15F3N6O	CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C(F)(F)F)C=C1	WNKSRDBBYKDORB-UHFFFAOYSA-N	No	4	400.126	0
6539361	PYRAZOLOPYRIDAZINE 1			C17H14N6O	COC1=CC=CC(=C1)NC2=NC=CC(=N2)C3=C4C=CC=NN4N=C3	GBNWWXHUOVAUHT-UHFFFAOYSA-N	No	2.4	318.123	0
6879980	N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyridine-4-carboxamide			C15H12N4O3	C1=CC=C(C(=C1)C=CC=NNC(=O)C2=CC=NC=C2)[N+](=O)[O-]	ZADZPMDXYSNLMR-AHEHSYJASA-N	No	2	296.091	0
6933213	naphthoquinonimine			C10H7NO2	C1C(=N)C(=O)C2=CC=CC=C2C1=O	CWBAMDVCIHSKNW-UHFFFAOYSA-N	No	1	173.048	0
6870302	N'-(3-nitrobenzylidene)isonicotinohydrazide			C13H10N4O3	C1=CC(=CC(=C1)[N+](=O)[O-])C=NNC(=O)C2=CC=NC=C2	GTORRVVNCWSJKS-OQLLNIDSSA-N	No	1.6	270.075	0
6921047	AC1OCJ19			C13H19NO4	CCOC(=O)C1CC(=C(N=C1C)C)C(=O)OCC	HMZMVUZJXSSVJF-UHFFFAOYSA-N	No	1.3	253.131	0
6604211	(R)-chlormezanone			C11H12ClNO3S	CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl	WEQAYVWKMWHEJO-LLVKDONJSA-N	No	1.1	273.023	0
6951338	2-benzylbenzoate			C14H11O2-	C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)[O-]	FESDHLLVLYZNFY-UHFFFAOYSA-M	No	3	211.076	-1
6604009	SB 222200			C26H24N2O	CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)C	MQNYRKWJSMQECI-QFIPXVFZSA-N	No	5.9	380.189	0
6993116	H-LEU-VAL-OH			C11H22N2O3	CC(C)CC(C(=O)NC(C(C)C)C(=O)O)N	MDSUKZSLOATHMH-IUCAKERBSA-N	No	-2	230.163	0
6624930	N-benzyl-3-phenyl-1H-pyrazole-5-carboxamide			C17H15N3O	C1=CC=C(C=C1)CNC(=O)C2=CC(=NN2)C3=CC=CC=C3	GJROJSCDXALQLU-UHFFFAOYSA-N	No	3	277.122	0
6918305	GANAXOLONE	D04300		C22H36O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C	PGTVWKLGGCQMBR-FLBATMFCSA-N	No	5	332.272	0
6871822	N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]pyridine-4-carboxamide			C16H15N3O2	COC1=CC=CC=C1C=CC=NNC(=O)C2=CC=NC=C2	YETMBJKXXXQJMA-SRFURKKRSA-N	No	2.2	281.116	0
6918669	Glp-His-Gly			C13H17N5O5	C1CC(=O)NC1C(=O)NC(CC2=CN=CN2)C(=O)NCC(=O)O	GVCTYSKUHKXJDZ-IUCAKERBSA-N	No	-2.5	323.123	0
6857423	CHEBI:7528		HMDB0015090	C21H41N5O7	CCNC1CC(C(C(C1OC2C(C(C(CO2)O)NC)(C)O)O)OC3C(CC=C(O3)CN)N)N	ZBGPYVZLYBDXKO-HILBYHGXSA-N	No	-4.2	475.301	0
6604889	201038-74-6			C18H28N2O3S	CC1CCN(CC1)CCC2CCCN2S(=O)(=O)C3=CC=CC(=C3)O	HWKROQUZSKPIKQ-MRXNPFEDSA-N	No	2.9	352.182	0
6604707	(R)-AMPA			C7H10N2O4	CC1=C(C(=O)NO1)CC(C(=O)O)N	UUDAMDVQRQNNHZ-RXMQYKEDSA-N	No	-3.2	186.064	0
6604289	UNII-LV0F32NYUF			C25H27ClN2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	OCJYIGYOJCODJL-VWLOTQADSA-N	No	5.8	390.186	0
6539422	GW827102X			C25H17F3N6O2	C1COC2=C(O1)C=CC(=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4C6=CC(=CC=C6)C(F)(F)F	OIPORLPSIAFDJE-UHFFFAOYSA-N	No	4.7	490.137	0
6918453	Ridauran			C20H34AuO9PS	CCP(CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+]	AUJRCFUBUPVWSZ-XTZHGVARSA-M	Yes	NA	678.133	0
6921840	noradrenaline			C8H12NO3+	C1=CC(=C(C=C1C(C[NH3+])O)O)O	SFLSHLFXELFNJZ-QMMMGPOBSA-O	No	-1.2	170.082	1
6917857	gemeprost			C23H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O	KYBOHGVERHWSSV-WUZYGKFZSA-N	No	4.2	394.272	0
6852374	Adrenaline bitartrate			C13H19NO9	CNCC(C1=CC(=C(C=C1)O)O)O.C(C(C(=O)O)O)(C(=O)O)O	YLXIPWWIOISBDD-FVGYRXGTSA-N	Yes	NA	333.106	0
6917991	AeroVanc			C66H76Cl3N9O24	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)[O-])O)O)CC(=O)N)NC(=O)C(CC(C)C)[NH2+]C)O)Cl)CO)O)O)(C)N)O.Cl	LCTORFDMHNKUSG-PBHRHZHDSA-N	Yes	NA	1483.407	0
6603770	carboplatin			C6H14N2O4Pt	C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt]	DVQHYTBCTGYNNN-UHFFFAOYSA-N	Yes	NA	373.06	0
6536850	Advagraf			C44H69NO12	CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC	QJJXYPPXXYFBGM-FWWCNTFXSA-N	No	2.7	803.482	0
6713972	STREPTOZOTOCIN			C8H15N3O7	CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O	ZSJLQEPLLKMAKR-FEQHFJGESA-N	No	-1.4	265.091	0
6537720	Rosiglitazone maleate			C22H23N3O7S	CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=CC(=O)O)C(=O)O	SUFUKZSWUHZXAV-WLHGVMLRSA-N	Yes	NA	473.126	0
6923516	tryptophan			C11H12N2O2	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])[NH3+]	QIVBCDIJIAJPQS-VIFPVBQESA-N	No	-0.4	204.09	0
6925665	phenylalanine			C9H11NO2	C1=CC=C(C=C1)CC(C(=O)[O-])[NH3+]	COLNVLDHVKWLRT-QMMMGPOBSA-N	No	-0.9	165.079	0
6917929	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-NNGCZKEZSA-N	No	-0.4	424.137	0
6917867	Nitriate			C5H5FeN6Na2O3	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N=O.O.O.[Na+].[Na+].[Fe+3]	GIRZNGMZUXTPTL-UHFFFAOYSA-N	Yes	NA	298.957	0
6917719	ENALAPRILAT DIHYDRATE	D03769		C18H28N2O7	CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O.O.O	MZYVOFLIPYDBGD-MLZQUWKJSA-N	Yes	NA	384.19	0
6527064	hematin			C34H34FeN4O5	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.O.[Fe+2]	CODDGSIFXYHHJO-UHFFFAOYSA-L	Yes	NA	634.188	0
6526385	Enalapril maleate			C24H32N2O9	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O.C(=CC(=O)O)C(=O)O	OYFJQPXVCSSHAI-OIVMOUHBSA-N	Yes	NA	492.211	0
6918176	Sunepitron Hydrochloride	D02569		C17H24ClN5O2	C1CC2CN(CCN2CC1CN3C(=O)CCC3=O)C4=NC=CC=N4.Cl	HWGPYTRJVVMHGT-IODNYQNNSA-N	Yes	NA	365.162	0
6610285	SILYMARIN			C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	SEBFKMXJBCUCAI-HVHOJJEHSA-N	No	2.4	482.121	0
6708607	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-KSPJLAAMSA-N	No	-3.9	1228.572	0
6713921	paclitaxel			C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-CNCSTAFZSA-N	No	2.5	853.331	0
6603756	UNII-Z7YP8B158Q			C14H21N3O3	CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O	UMQUQWCJKFOUGV-VIFPVBQESA-N	No	0.5	279.158	0
6536972	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-VLOQVYPSSA-N	No	7.4	396.339	0
6713988	Proscillaridin A			C30H42O8	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	MYEJFUXQJGHEQK-VIDBWLIQSA-N	No	1.9	530.288	0
6506392	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-WIFPIRAHSA-N	No	6.2	400.334	0
6971054	cis-4-hydroxyproline			C5H9NO3	C1C(C[NH2+]C1C(=O)[O-])O	PMMYEEVYMWASQN-IMJSIDKUSA-N	No	-2.7	131.058	0
6610266	56985-40-1			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O	LQANGKSBLPMBTJ-LCWAXJCOSA-N	No	3.9	350.246	0
6711190	CYTOCHALASINE			C28H33NO7	CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)OC=CC(C1=O)(C)O)C)C	LAJXCUNOQSHRJO-DDAXAKGKSA-N	No	3.5	495.226	0
6604951	PD 123319 ditrifluoroacetate			C35H34F6N4O7	CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O	GPKQIEZLHVGJQH-ZXVJYWQYSA-N	Yes	NA	736.233	0
6603122	Ritodrine hydrochloride			C17H22ClNO3	CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.Cl	IDLSITKDRVDKRV-UHFFFAOYSA-N	Yes	NA	323.129	0
6917959	o-Acetyl-L-carnitine hydrochloride			C9H18ClNO4	CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.Cl	JATPLOXBFFRHDN-DDWIOCJRSA-N	Yes	NA	239.092	0
6918097	Dexniguldipine			C36H39N3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	SVJMLYUFVDMUHP-MGBGTMOVSA-N	No	6.8	609.284	0
6850812	82857-40-7			C17H22ClNO	CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2.Cl	LUCXVPAZUDVVBT-UHFFFAOYSA-N	Yes	NA	291.139	0
6918452	Aerobid			C24H33FO7	CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C.O	CQFNOACVVKSEOJ-VBQPQCOESA-N	Yes	NA	452.221	0
6992088	(2S)-2,5-diammoniopentanoate			C5H13N2O2+	C(CC(C(=O)[O-])[NH3+])C[NH3+]	AHLPHDHHMVZTML-BYPYZUCNSA-O	No	-3.8	133.098	1
6917843	53464-72-5			C22H38ClNO5	CCN(CC)CCCCCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC.Cl	KFJZVXKPPQIYCG-UHFFFAOYSA-N	Yes	NA	431.244	0
6925666	(2S)-2-(6-methoxynaphthalen-2-yl)propanoate			C14H13O3-	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-]	CMWTZPSULFXXJA-VIFPVBQESA-M	No	4	229.086	-1
6871216	ABTS			C18H16N4O6S4-2	CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)[O-])CC	ZTOJFFHGPLIVKC-YAFCTCPESA-L	No	2.3	511.995	-2
6711321	staurosporine			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-VYEKLMEQSA-N	No	3.2	466.2	0
6918224	Quetiapine fumarate			C25H29N3O6S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O	VRHJBWUIWQOFLF-WLHGVMLRSA-N	Yes	NA	499.178	0
6957610	cinchonine			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-CFGMGRTJSA-N	No	2.7	294.173	0
6540731	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-PNXBIAHGSA-N	No	7.4	396.339	0
6711181	Insariotoxin			C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-PPFYZKLNSA-N	No	0.9	466.22	0
6603856	GR-103545			C19H25Cl2N3O3	COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	HJUAKZYKCANOOZ-OAHLLOKOSA-N	No	2.8	413.127	0
6603542	ranitidine hydrochloride			C13H23ClN4O3S	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.Cl	GGWBHVILAJZWKJ-CHHCPSLASA-N	Yes	NA	350.118	0
6918026	Vapreotide			C57H70N12O9S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N	SWXOGPJRIDTIRL-DOUNNPEJSA-N	No	3.6	1130.483	0
6540821	artemisinin			C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-HEDVPHRJSA-N	No	2.8	282.147	0
6537502	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-XJVHMSFUSA-N	No	-3.9	1228.572	0
6857538	D-Cystine			C6H12N2O4S2	C(C(C(=O)O)N)SSCC(C(=O)O)N	LEVWYRKDKASIDU-QWWZWVQMSA-N	No	-6.3	240.024	0
6920223	picolinate			C6H4NO2-	C1=CC=NC(=C1)C(=O)[O-]	SIOXPEMLGUPBBT-UHFFFAOYSA-M	No	1.4	122.024	-1
6914282	cefuroxime			C16H16N4O8S	CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	JFPVXVDWJQMJEE-FNJDJUNISA-N	No	-0.2	424.069	0
6604728	AB00053743_02			C14H9N4O5-	C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-]	OZOMQRBLCMDCEG-VIZOYTHASA-M	No	2.7	313.057	-1
6917994	KRN-8602			C30H35NO11	CCC1(CC(C2=C(C3=C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)O)N6CCOCC6)O	OPBPMGYBSDKJBT-DQHLZUIQSA-N	No	2.1	585.221	0
6708521	TROLEANDOMYCIN			C41H67NO15	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	LQCLVBQBTUVCEQ-RFHKDOLOSA-N	No	4.3	813.451	0
6971017	acetoacetate			C4H5O3-	CC(=O)CC(=O)[O-]	WDJHALXBUFZDSR-UHFFFAOYSA-M	No	0.3	101.024	-1
6708605	Allopregnanolone			C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-MHPDUSGUSA-N	No	4.9	318.256	0
6917831	Brimonidine L-tartarate			C15H16BrN5O6	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br.C(C(C(=O)O)O)(C(=O)O)O	QZHBYNSSDLTCRG-WUUYCOTASA-N	Yes	NA	441.028	0
6850814	Spirapril hydrochloride	D03765		C22H31ClN2O5S2	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3(CC2C(=O)O)SCCS3.Cl	CLDOLNORSLLQDI-OOAIBONUSA-N	Yes	NA	502.136	0
6950152	p-Octopamine			C8H12NO2+	C1=CC(=CC=C1C(C[NH3+])O)O	QHGUCRYDKWKLMG-QMMMGPOBSA-O	No	-1.1	154.087	1
6504529	Simmondsin			C16H25NO9	COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O	KURSRHBVYUACKS-LUIBMDKYSA-N	No	-3.3	375.153	0
6992089	asparagine			C4H8N2O3	C(C(C(=O)[O-])[NH3+])C(=O)N	DCXYFEDJOCDNAF-REOHCLBHSA-N	No	-2.8	132.053	0
6710770	geneticin			C20H40N4O10	CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O	BRZYSWJRSDMWLG-WFDQBLTDSA-N	No	-5.8	496.274	0
6504734	lisuride maleate			C24H30N4O5	CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O	CVQFAMQDTWVJSV-LQGIQHHOSA-N	Yes	NA	454.222	0
6708463	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-NVPFWRPTSA-N	No	0.3	645.315	0
6852214	ICARISID II			C27H32O10	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CCC(C)C)O)O)C4=CC=C(C=C4)OC)O)O)O	PFVZUXQCELCLBL-LVKFHIPRSA-N	No	3.7	516.2	0
6916934	"gold(1+); (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-thiolate"			C6H11AuO5S	C(C1C(C(C(C(O1)[S-])O)O)O)O.[Au+]	XHVAWZZCDCWGBK-WYRLRVFGSA-M	Yes	NA	391.999	0
6604595	Domperidone Maleate	D07868		C26H28ClN5O6	C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O.C(=CC(=O)O)C(=O)O	OAUUYDZHCOULIO-BTJKTKAUSA-N	Yes	NA	541.173	0
6917794	76135-31-4			C16H26BrNO	CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O.Br	BATPBOZTBNNDLN-UHFFFAOYSA-N	Yes	NA	327.12	0
6603320	Emetine hydrochloride			C29H41ClN2O4	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl	HUEYSSLYFJVUIS-MRFSYGAJSA-N	Yes	NA	516.275	0
6971033	(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate			C9H11NO4	C1=CC(=C(C=C1CC(C(=O)[O-])[NH3+])O)O	WTDRDQBEARUVNC-LURJTMIESA-N	No	-2.1	197.069	0
6604087	cefsulodin sodium			C22H19N4NaO8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]	REACMANCWHKJSM-DEEQTVBNSA-M	Yes	NA	554.054	0
6713943	metrizamide			C18H22I3N3O8	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I	BAQCROVBDNBEEB-DFUGIZROSA-N	No	-0.4	788.854	0
6602611	CPD000058411			C22H27ClF3N3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO.Cl	CUXQPMGPJPHNFO-UHFFFAOYSA-N	Yes	NA	473.152	0
6710780	vinblastine			C46H58N4O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	JXLYSJRDGCGARV-CUGARIAGSA-N	No	3.7	810.42	0
6602683	BUTOXAMINE HYDROCHLORIDE			C15H26ClNO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C.Cl	URPAECSKKQLCII-LPJGFKLNSA-N	Yes	NA	303.16	0
6604365	ipratropium			C20H30NO3+	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	OEXHQOGQTVQTAT-SSZRJXQFSA-N	No	2.6	332.223	1
6917710	Corwin			C20H29N3O9	C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C(=CC(=O)O)C(=O)O	LVVMVDRJXOBQNA-WLHGVMLRSA-N	Yes	NA	455.19	0
6950272	(R)-Equol			C15H14O3	C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O	ADFCQWZHKCXPAJ-LBPRGKRZSA-N	No	3	242.094	0
6917671	Tamsolusin Hydrochloride			C20H29ClN2O5S	CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl	ZZIZZTHXZRDOFM-UHFFFAOYSA-N	Yes	NA	444.149	0
6712286	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-GQEXLTNXSA-N	No	3.1	298.178	0
6604296	Antimycin A			C28H40N2O9	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	UIFFUZWRFRDZJC-WTGSLCBHSA-N	No	5.3	548.273	0
6915984	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-JBUFFSQVSA-N	No	0.3	645.315	0
6710627	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-KTEXIAFXSA-N	No	-0.5	580.179	0
6918585	Sugammadex			C72H112O48S8	C(CSCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)O)O)C(=O)O	WHRODDIHRRDWEW-VTHZAVIASA-N	No	-10.5	2000.409	0
6916256	POTASSIUM MALEATE			C4H2K2O4	C(=CC(=O)[O-])C(=O)[O-].[K+].[K+]	SHPKCSFVQGSAJU-UAIGNFCESA-L	Yes	NA	191.923	0
6603822	DL-erythro-Dihydrosphingosine			C18H39NO2	CCCCCCCCCCCCCCCC(C(CO)N)O	OTKJDMGTUTTYMP-MSOLQXFVSA-N	No	5.8	301.298	0
6604158	phosphomycin			C3H7O4P	CC1C(O1)P(=O)(O)O	YMDXZJFXQJVXBF-HRFVKAFMSA-N	No	-1.4	138.008	0
6918247	W122			C66H81Cl6N6O18PS	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C.[OH-].[OH-].[OH-].Cl.Cl.Cl.Cl.Cl.Cl	LFTDQODXWHAEQD-FPEAUZLZSA-K	Yes	NA	1520.317	0
6857718	S-nitrosoglutathione			C10H14N4O7S-2	C(CC(=O)NC(CSN=O)C(=O)NCC(=O)[O-])C(C(=O)[O-])N	HYHSBSXUHZOYLX-WDSKDSINSA-L	No	-3.5	334.058	-2
6917868	PENBUTOLOL SULFATE			C18H31NO6S	CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O.OS(=O)(=O)O	KTXVDQNRHZQBOR-RSAXXLAASA-N	Yes	NA	389.187	0
6918334	Mkt 077			C21H22ClN3OS2	CCN1C(=CC2=CC=CC=[N+]2CC)SC(=C3N(C4=CC=CC=C4S3)C)C1=O.[Cl-]	VSKYOTRJSLYFHX-UXJRWBAGSA-M	Yes	NA	431.089	0
6917709	DG-5128			C16H21Cl2N3O	C1CN=C(N1)CC(C2=CC=CC=C2)C3=CC=CC=N3.O.Cl.Cl	HLDXGNJPRROMOW-UHFFFAOYSA-N	Yes	NA	341.106	0
6506401	L--Oleoyl--palmitoyl--lecithin			C42H82NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	WTJKGGKOPKCXLL-RYDYYDTQSA-N	No	13.6	759.578	0
6917875	Asenapine maleate	D02995		C21H20ClNO5	CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=CC(=O)O)C(=O)O	GMDCDXMAFMEDAG-CHHFXETESA-N	Yes	NA	401.103	0
6552009	(+)-Borneol			C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-WEDXCCLWSA-N	No	2.7	154.136	0
6708527	beta-Amyrin acetate			C32H52O2	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C	UMRPOGLIBDXFNK-PLIKLMKUSA-N	No	9.7	468.397	0
6993950	2,6-dichloro-4-nitrophenolate			C6H2Cl2NO3-	C1=C(C=C(C(=C1Cl)[O-])Cl)[N+](=O)[O-]	PXSGFTWBZNPNIC-UHFFFAOYSA-M	No	3.6	205.941	-1
6518189	thiamin diphosphate			C12H17N4O7P2S-	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)(O)[O-]	AYEKOFBPNLCAJY-UHFFFAOYSA-M	No	-1.3	423.029	-1
6917781	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-FCXWGWLASA-N	No	3.4	804.466	0
6918445	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-FKEKGYQQSA-N	No	-1	480.163	0
6710672	7-Oxocholesterol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	YIKKMWSQVKJCOP-PGRGVILGSA-N	No	7.5	400.334	0
6710664	CHOLESTANOL			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-ONUATZFWSA-N	No	9.4	388.371	0
6537325	Ximoprofen			C15H19NO3	CC(C1=CC=C(C=C1)C2CCCC(=NO)C2)C(=O)O	IQPPOXSMSDPZKU-PEZBUJJGSA-N	No	2.6	261.136	0
6708778	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-OQMCATNJSA-N	No	1.2	656.156	0
6918332	Dexketoprofen trometamol			C20H25NO6	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O.C(C(CO)(CO)N)O	QUZMDHVOUNDEKW-MERQFXBCSA-N	Yes	NA	375.168	0
6946681	propane-1,2,3-tricarboxylate			C6H5O6-3	C(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-]	KQTIIICEAUMSDG-UHFFFAOYSA-K	No	0.7	173.009	-3
6918612	anisodamine			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-RBZJEDDUSA-N	No	0.9	305.163	0
6916220	dihydrocytochalasin B			C29H39NO5	CC1CCCC(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	WIULKAASLBZREV-VXAQYHBESA-N	No	3.4	481.283	0
6917670	Pefloxacin mesylate dihydrate			C18H28FN3O8S	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O.CS(=O)(=O)O.O.O	LEULAXMUNMRLPW-UHFFFAOYSA-N	Yes	NA	465.158	0
6918664	386750-22-7	D02570		C20H33NO7	CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(CC(=O)O)C(=O)O.O	PWPDEXVGKDEKTE-UHFFFAOYSA-N	Yes	NA	399.226	0
6917890	Nedaplatin			C2H10N2O3Pt	C(C(=O)O)O.N.N.[Pt]	ZAXCMPAWRCMABN-UHFFFAOYSA-N	Yes	NA	305.034	0
6917801	Procaterol hydrochloride hemihydrate			C16H25ClN2O4	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.O.Cl	UIFLWWTUGCBILS-UHFFFAOYSA-N	Yes	NA	344.15	0
6917778	175131-60-9	D10133		C15H23ClN2O	CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2.Cl	XNCDYJFPRPDERF-NQQJLSKUSA-N	Yes	NA	282.15	0
6708723	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-IIVSHGRXSA-N	No	5.7	414.313	0
6537197	Glucotropaeolin			C14H19NO9S2	C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O	QQGLQYQXUKHWPX-RFEZBLSLSA-N	No	-0.2	409.05	0
6713948	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-CZFAXEQISA-N	No	0.3	645.315	0
6917680	HEAT hydrochloride			C19H22ClNO2	C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC=C(C=C3)O.Cl	VCZXZECZIRGUCZ-UHFFFAOYSA-N	Yes	NA	331.134	0
2259	aurintricarboxylic acid			C22H14O9	C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O	GIXWDMTZECRIJT-UHFFFAOYSA-N	No	4.3	422.064	0
2337	benzocaine	"C07527;D00552"	HMDB0004992	C9H11NO2	CCOC(=O)C1=CC=C(C=C1)N	BLFLLBZGZJTVJG-UHFFFAOYSA-N	No	1.9	165.079	0
448222	NECA			C12H16N6O4	CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	JADDQZYHOWSFJD-FLNNQWSLSA-N	No	-0.7	308.123	0
5311201	118101-09-0	C15026		C24H22N4O2	CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C	KDFQABSFVYLGPM-QFIPXVFZSA-N	No	3.8	398.174	0
101993940	HS-142-1			C54H92O34	CCCCCC(=O)OC1C(C(OC(C1O)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OCC4C(C(C(C(O4)OCC5C(C(C(C(O5)OCC6C(C(C(C(O6)O)O)O)O)O)OC(=O)CCCCC)O)O)O)O)O)OC(=O)CCCCC)O)O)O)O)CO)O	GLYMYNZJHRDOAD-WYVATHQASA-N	No	-5.9	1284.547	0
105060	Indo 1			C32H31N3O12	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=CC4=C(N3)C=C(C=C4)C(=O)O)N(CC(=O)O)CC(=O)O	AMHAQOBUZCQMHN-UHFFFAOYSA-N	No	3.9	649.191	0
23689317	Iodohippurate sodium	D08081		C9H7INNaO3	C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])I.[Na+]	XYITYKDGJLHYPW-UHFFFAOYSA-M	Yes	NA	326.937	0
6437385	Pectenotoxin 2	C20012		C47H70O14	CC1CCOC(C1O)(C2CC3C(O2)C=CC(=CC(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)C)C)C)C)O	PTKFEDGHUVZLPL-LLUYWJARSA-N	No	3.8	858.477	0
107526	50-99-7			C6H12O6	C(C(C(C(C(C=O)O)O)O)O)O	GZCGUPFRVQAUEE-SLPGGIOYSA-N	No	-2.9	180.063	0
5952	Deoxycorticosterone acetate	"C14554;D03698"		C23H32O4	CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	VPGRYOFKCNULNK-ACXQXYJUSA-N	No	3.1	372.23	0
146070	IL 10			C16H14N2O2	CC1=C(N=CC=C1)N2C(=O)CC(C2=O)C3=CC=CC=C3	DYDZWJOECBIVHD-UHFFFAOYSA-N	No	2	266.106	0
104730	Cobalt	C19171		Co	[Co]	GUTLYIVDDKVIGB-UHFFFAOYSA-N	No	NA	58.933	0
20543	ZINC GLUCONATE			C12H24O14Zn	C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O.[Zn]	ZSKINHGFQOKUDM-IYEMJOQQSA-N	Yes	NA	456.046	0
53477758	Syntocinon		HMDB0002865	C43H66N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	XNOPRXBHLZRZKH-MQYCRUOZSA-N	No	-2.6	1006.436	0
2370	bethanechol	C06850	HMDB0015154	C7H17N2O2+	CC(C[N+](C)(C)C)OC(=O)N	NZUPCNDJBJXXRF-UHFFFAOYSA-O	No	0	161.129	1
11548	Bethanechol chloride	"C08202;D01000"		C7H17ClN2O2	CC(C[N+](C)(C)C)OC(=O)N.[Cl-]	XXRMYXBSBOVVBH-UHFFFAOYSA-N	Yes	NA	196.098	0
7005	1-NAPHTHOL	C11714	HMDB0012138	C10H8O	C1=CC=C2C(=C1)C=CC=C2O	KJCVRFUGPWSIIH-UHFFFAOYSA-N	No	2.8	144.058	0
177509	DL-Lauroylcarnitine chloride			C19H38ClNO4	CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]	PDBBUDRTWRVCFN-UHFFFAOYSA-N	Yes	NA	379.249	0
6440842	Peg-PE			C48H88NO12P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)OCCOC)OC(=O)CCCCCCCC=CCCCCCCCC	FAZMGEFNMFDAFQ-FRCMOREXSA-N	No	12.7	901.604	0
23663976	FLUVASTATIN SODIUM			C24H25FNNaO4	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]	ZGGHKIMDNBDHJB-NRFPMOEYSA-M	Yes	NA	433.167	0
12597	isosorbide	D00347		C6H10O4	C1C(C2C(O1)C(CO2)O)O	KLDXJTOLSGUMSJ-JGWLITMVSA-N	No	-1.4	146.058	0
6883	ISOSORBIDE DINITRATE	"C07456;D00516"	HMDB0015021	C6H8N2O8	C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]	MOYKHGMNXAOIAT-JGWLITMVSA-N	No	1.3	236.028	0
25435	DESMOSINE			C24H40N5O8+	C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)N)CCC(C(=O)O)N)CCCC(C(=O)O)N)CCC(C(=O)O)N	VEVRNHHLCPGNDU-UHFFFAOYSA-O	No	-10.2	526.288	1
13811	ISODESMOSINE		HMDB0000739	C24H40N5O8+	C1=C(C=[N+](C(=C1CCC(C(=O)O)N)CCCC(C(=O)O)N)CCCCC(C(=O)O)N)CCC(C(=O)O)N	RGXCTRIQQODGIZ-UHFFFAOYSA-O	No	-10.1	526.288	1
60663	Mibefradil	"C07222;D08217"		C29H38FN3O3	CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F	HBNPJJILLOYFJU-VMPREFPWSA-N	No	5.8	495.29	0
3034255	2-Thiouric acid			C5H4N4O2S	C12=C(NC(=O)N1)NC(=S)NC2=O	JDAXHCJXSLHZAG-UHFFFAOYSA-N	No	-1.3	184.005	0
24404	Phosphine		"HMDB0001315;HMDB0034790"	H3P	P	XYFCBTPGUUZFHI-UHFFFAOYSA-N	No	-0.1	33.997	0
3156	doxapram	D07873	HMDB0014701	C24H30N2O2	CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4	XFDJYSQDBULQSI-UHFFFAOYSA-N	No	3.3	378.231	0
5803	Tiratricol	D07214		C14H9I3O4	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O	UOWZUVNAGUAEQC-UHFFFAOYSA-N	No	4.5	621.763	0
6537961	Triticonazole			C17H20ClN3O	CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C	PPDBOQMNKNNODG-NTEUORMPSA-N	No	3.1	317.129	0
4624	6-HYDROXYDOPAMINE	D05294	HMDB0001537	C8H11NO3	C1=C(C(=CC(=C1O)O)O)CCN	DIVDFFZHCJEHGG-UHFFFAOYSA-N	No	0.2	169.074	0
2585	carvedilol	"C06875;D00255"	HMDB0015267	C24H26N2O4	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O	OGHNVEJMJSYVRP-UHFFFAOYSA-N	No	4.2	406.189	0
66413	Methylestradiol	C14483		C19H26O2	CC12CCC3C(C1CCC2(C)O)CCC4=C3C=CC(=C4)O	JXQJDYXWHSVOEF-GFEQUFNTSA-N	No	4.2	286.193	0
13868540	2-bromoethyl			C2H4Br	[CH2]CBr	OSAOLUIEHISVHM-UHFFFAOYSA-N	No	1.4	106.95	0
2758875	trifluoromethanesulfonate			CF3O3S-	C(F)(F)(F)S(=O)(=O)[O-]	ITMCEJHCFYSIIV-UHFFFAOYSA-M	No	0.2	148.952	-1
123166	Vinyl radical			C2H3	C=[CH]	ORGHESHFQPYLAO-UHFFFAOYSA-N	No	1.2	27.023	0
7904	VINYL ACETATE	C19309	HMDB0031209	C4H6O2	CC(=O)OC=C	XTXRWKRVRITETP-UHFFFAOYSA-N	No	0.7	86.037	0
5284570	hydromorphone	"C07042;D08047"	HMDB0014472	C17H19NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4	WVLOADHCBXTIJK-YNHQPCIGSA-N	No	1.8	285.136	0
453131	TRIMETHYLCOLCHICINIC ACID			C19H21NO5	COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)O)N)OC)OC	IRVWPZRYDQROLU-ZDUSSCGKSA-N	No	0.9	343.142	0
28780	BENOMYL	C10896	HMDB0031767	C14H18N4O3	CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC	RIOXQFHNBCKOKP-UHFFFAOYSA-N	No	2.1	290.138	0
25429	Carbendazim	C10897	HMDB0031769	C9H9N3O2	COC(=O)NC1=NC2=CC=CC=C2N1	TWFZGCMQGLPBSX-UHFFFAOYSA-N	No	1.5	191.069	0
444031	Darifenacin	D03654	HMDB0014639	C28H30N2O2	C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5	HXGBXQDTNZMWGS-RUZDIDTESA-N	No	4.6	426.231	0
522606	SODIUM PERCHLORATE			ClNaO4	[O-]Cl(=O)(=O)=O.[Na+]	BAZAXWOYCMUHIX-UHFFFAOYSA-M	Yes	NA	121.938	0
123351	Perchlorate			ClO4-	[O-]Cl(=O)(=O)=O	VLTRZXGMWDSKGL-UHFFFAOYSA-M	No	2.2	98.949	-1
108187	130332-27-3			C35H42N4O6	CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6	FVQSSYMRZKLFDR-ZABPBAJSSA-N	No	4.3	614.31	0
12522	SUCCINAMIC ACID			C4H7NO3	C(CC(=O)O)C(=O)N	JDVPQXZIJDEHAN-UHFFFAOYSA-N	No	-1.2	117.043	0
21882174	37583-41-8			C6H2F2N2O4	C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])F)F	JXSSPZOCHGZWJP-UHFFFAOYSA-N	No	1.8	203.998	0
23981	Europium			Eu	[Eu]	OGPBJKLSAFTDLK-UHFFFAOYSA-N	No	NA	152.921	0
23697816	SODIUM URATE			C5H3N4NaO3	C12=C(NC(=O)NC1=O)[N-]C(=O)N2.[Na+]	NAFSTSRULRIERK-UHFFFAOYSA-M	Yes	NA	190.01	0
135532293	monosodium urate crystals			C5H3N4NaO3	C12=C(NC(=O)N=C1NC(=O)N2)[O-].[Na+]	NAFSTSRULRIERK-UHFFFAOYSA-M	Yes	NA	190.01	0
457785	Platinum complex			C4H12ClN2PtS2+	C(CSSCCN)N.[Cl-].[Pt+2]	XGSLFPUJJNMADX-UHFFFAOYSA-M	Yes	NA	381.978	1
4274	Tetrofosmin	D06094		C18H40O4P2	CCOCCP(CCOCC)CCP(CCOCC)CCOCC	QCWJONLQSHEGEJ-UHFFFAOYSA-N	No	0.5	382.24	0
91776	Thiazopyr		HMDB0037058	C16H17F5N2O2S	CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2	YIJZJEYQBAAWRJ-UHFFFAOYSA-N	No	3.9	396.093	0
5311217	Lacidipine	D04657		C26H33NO6	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C	GKQPCPXONLDCMU-CCEZHUSRSA-N	No	4.5	455.231	0
1234	Gallopamil	"C13764;D08009"		C28H40N2O5	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC	XQLWNAFCTODIRK-UHFFFAOYSA-N	No	3.8	484.294	0
62852	29836-26-8			C14H28O6	CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O	HEGSGKPQLMEBJL-RKQHYHRCSA-N	No	1.4	292.189	0
3899	leflunomide	"C07905;D00749"	HMDB0015229	C12H9F3N2O2	CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F	VHOGYURTWQBHIL-UHFFFAOYSA-N	No	2.5	270.062	0
134505	Homocysteine thiolactone			C4H7NOS	C1CSC(=O)C1N	KIWQWJKWBHZMDT-VKHMYHEASA-N	No	-0.1	117.025	0
135406870	4-hydroxy-3,5-dimethyl-2(5H)-thiophenone			C6H8O2S	CC1C(=C(C(=O)S1)C)O	OROGUZVNAFJPHA-UHFFFAOYSA-N	No	0.9	144.025	0
441140	griseofulvin	"C06686;D00209"	HMDB0014544	C17H17ClO6	CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC	DDUHZTYCFQRHIY-RBHXEPJQSA-N	No	2.2	352.071	0
1549008	terbinafine	"C08079;D02375"	HMDB0014995	C21H25N	CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21	DOMXUEMWDBAQBQ-WEVVVXLNSA-N	No	5.6	291.199	0
5288783	Calcipotriol	D01125	HMDB0015567	C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-UROSTWAQSA-N	No	4.3	412.298	0
16062976	(E)-4-Chloro-N-(3-(3-(4-hydroxy-3-methoxyphenyl)acryloyl)phenyl)benzamide			C23H18ClNO4	COC1=C(C=CC(=C1)C=CC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)Cl)O	SFYVLZRWJCFMTJ-VZUCSPMQSA-N	No	4.8	407.092	0
196704	Exp3312			C21H19ClN6O	CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C=O)Cl	IMVDZFOSXJSXFP-UHFFFAOYSA-N	No	4.4	406.131	0
16204922	Warfarin sodium	D00564		C19H15NaO4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[Na+]	KYITYFHKDODNCQ-UHFFFAOYSA-M	Yes	NA	330.087	0
24832091	Ethyl cellulose		HMDB0033370	C20H38O11	CCOCC1C(C(C(C(O1)OC)OCC)OCC)OC2C(C(C(C(O2)CO)OC)O)O	ZZSNKZQZMQGXPY-UHFFFAOYSA-N	No	-1.5	454.241	0
76506	Ethyl L-phenylalanate			C11H15NO2	CCOC(=O)C(CC1=CC=CC=C1)N	CJGXMNONHNZEQQ-JTQLQIEISA-N	No	1.5	193.11	0
3231	enprostil			C23H28O6	COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O	PTOJVMZPWPAXER-UHFFFAOYSA-N	No	1.3	400.189	0
5282440	ozagrel	D08327		C13H12N2O2	C1=CC(=CC=C1CN2C=CN=C2)C=CC(=O)O	SHZKQBHERIJWAO-AATRIKPKSA-N	No	1.6	228.09	0
10129918	Ammonium lactate solution			C3H9NO3	CC(C(=O)O)O.N	RZOBLYBZQXQGFY-UHFFFAOYSA-N	Yes	NA	107.058	0
457783	Iron complex			C30H18FeN3O6	C1=CC=C2C(=C1)C=CC(=C2N=O)[O-].C1=CC=C2C(=C1)C=CC(=C2N=O)[O-].C1=CC=C2C(=C1)C=CC(=C2N=O)[O-].[Fe+3]	XQLSNOLPEMQEKW-UHFFFAOYSA-K	Yes	NA	572.054	0
8758	NITRILOTRIACETIC ACID	C14695		C6H9NO6	C(C(=O)O)N(CC(=O)O)CC(=O)O	MGFYIUFZLHCRTH-UHFFFAOYSA-N	No	-3.2	191.043	0
61975	5657-17-0	C21397		C6H12N2O4	C(CNCC(=O)O)NCC(=O)O	IFQUWYZCAGRUJN-UHFFFAOYSA-N	No	-6	176.08	0
27880	Iron nitrilotriacetate			C6H6FeNO6	C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Fe+3]	FXDLIMJMHVKXAR-UHFFFAOYSA-K	Yes	NA	243.954	0
39042	bezafibrate	D01366	HMDB0015465	C19H20ClNO4	CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl	IIBYAHWJQTYFKB-UHFFFAOYSA-N	No	3.8	361.108	0
72710669	Aquasol			C57H101Na3O18S3	CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)OS(=O)(=O)[O-])OC(=O)CCCCCCCC=CCC(CCCCCC)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+]	XREXPQGDOPQPAH-QKUPJAQQSA-K	Yes	NA	1238.584	0
31728	Ritodrine hydrochloride	D01263		C17H22ClNO3	CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.Cl	IDLSITKDRVDKRV-XHXSRVRCSA-N	Yes	NA	323.129	0
43216	DIHYDROALPRENOLOL			C15H25NO2	CCCC1=CC=CC=C1OCC(CNC(C)C)O	JVHCMYZFGCOCTD-UHFFFAOYSA-N	No	3.4	251.189	0
3741	ioversol	D01555		C18H24I3N3O9	C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO	AMDBBAQNWSUWGN-UHFFFAOYSA-N	No	-3	806.865	0
6324	ETHANE			C2H6	CC	OTMSDBZUPAUEDD-UHFFFAOYSA-N	No	1.3	30.047	0
2913	CYPROHEPTADINE	"C06935;D07765"	HMDB0014578	C21H21N	CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1	JJCFRYNCJDLXIK-UHFFFAOYSA-N	No	4.7	287.167	0
8956	145-14-2	C04042		C21H32O2	CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	RWBRUCCWZPSBFC-RXRZZTMXSA-N	No	4.2	316.24	0
72941487	Exhirud			C287H440N80O113S7	CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)N6CCCC6C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC7=CN=CN7)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)N9CCCC9C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C	WQPDUTSPKFMPDP-OUMQNGNKSA-N	No	-40.7	7041.929	0
10350481	beta-Acetyldigoxin	D07556		C43H66O15	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)O)O	NREAGDHHMSOWKZ-DXJNJSHLSA-N	No	1.8	822.44	0
656671	Sodium metabisulfite	D02054		Na2O5S2	[O-]S(=O)S(=O)(=O)[O-].[Na+].[Na+]	HRZFUMHJMZEROT-UHFFFAOYSA-L	Yes	NA	189.898	0
159940	Metabisulfite			O5S2-2	[O-]S(=O)S(=O)(=O)[O-]	WBZKQQHYRPRKNJ-UHFFFAOYSA-L	No	-2	143.919	-2
23674889	PHENOBARBITAL SODIUM	D00701		C12H11N2NaO3	CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+]	WRLGYAWRGXKSKG-UHFFFAOYSA-M	Yes	NA	254.067	0
54675783	minocycline	"C07225;D05045"	HMDB0015152	C23H27N3O7	CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C	FFTVPQUHLQBXQZ-KVUCHLLUSA-N	No	-0.6	457.185	0
3782034	Trimethylazanium			C3H10N+	C[NH+](C)C	GETQZCLCWQTVFV-UHFFFAOYSA-O	No	0.3	60.081	1
5376733	1,6-Diphenyl-1,3,5-hexatriene			C18H16	C1=CC=C(C=C1)C=CC=CC=CC2=CC=CC=C2	BOBLSBAZCVBABY-WPWUJOAOSA-N	No	6.1	232.125	0
5706757	Tma-dph			C28H31NO3S	CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)C1=CC=C(C=C1)C=CC=CC=CC2=CC=CC=C2	ZKARERKEBVSZCX-VMDDUYISSA-M	Yes	NA	461.202	0
6537495	Cadmium acetate dihydrate			C4H10CdO6	CC(=O)[O-].CC(=O)[O-].O.O.[Cd+2]	AUIZLSZEDUYGDE-UHFFFAOYSA-L	Yes	NA	267.951	0
6918726	Valopicitabine			C15H24N4O6	CC(C)C(C(=O)OC1C(OC(C1(C)O)N2C=CC(=NC2=O)N)CO)N	TVRCRTJYMVTEFS-ICGCPXGVSA-N	No	-2	356.17	0
6708720	CYTISINE			C11H14N2O	C1C2CNCC1C3=CC=CC(=O)N3C2	ANJTVLIZGCUXLD-VEDVMXKPSA-N	No	0.2	190.111	0
6916004	maleate			C4H2MgO4	C(=CC(=O)[O-])C(=O)[O-].[Mg+2]	QUIOHQITLKCGNW-ODZAUARKSA-L	Yes	NA	137.98	0
6917900	LEVOCABASTINE HYDROCHLORIDE			C26H30ClFN2O2	CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F.Cl	OICFWWJHIMKBCD-SIVZACIGSA-N	Yes	NA	456.198	0
6713914	TROLEANDOMYCIN			C41H67NO15	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	LQCLVBQBTUVCEQ-BFKGUNNCSA-N	No	4.3	813.451	0
6917937	Cyanidol chloride			C15H13ClO7	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O.O.[Cl-]	ROFFNEFHTNKURQ-UHFFFAOYSA-N	Yes	NA	340.035	0
6918678	Varenicline tartrate			C17H19N3O6	C1C2CNCC1C3=CC4=NC=CN=C4C=C23.C(C(C(=O)O)O)(C(=O)O)O	TWYFGYXQSYOKLK-CYUSMAIQSA-N	Yes	NA	361.127	0
6857783	beta-Escin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-LGWBRZJHSA-N	No	0.7	1130.551	0
6540709	beta-Escin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-ZELRDNAQSA-N	No	0.7	1130.551	0
6543720	Bilobalide			C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-AYEFFUNDSA-N	No	-0.3	326.1	0
6918062	EM-523			C38H67NO12	CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)CC)O)C)C)C)O)(C)O	UTTLXGDLSXWDJI-WJZZFUDRSA-N	No	3.7	729.466	0
6565233	Huperzine A			C15H18N2O	CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3	ZRJBHWIHUMBLCN-MEBBXXQBSA-N	No	0	242.142	0
6604438	CEFIXIME			C16H15N5O7S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	OKBVVJOGVLARMR-UKZDUDTDSA-N	No	-0.7	453.041	0
6917835	Arduan			C35H66Br2N4O6	CC(=O)OC1CC2CCC3C(C2(CC1N4CC[N+](CC4)(C)C)C)CCC5(C3CC(C5OC(=O)C)N6CC[N+](CC6)(C)C)C.O.O.[Br-].[Br-]	FOAWSDYIBDUHRY-MXXJCDGGSA-L	Yes	NA	798.333	0
6918023	Saligren			C10H20ClNO2S	CC1OC2(CN3CCC2CC3)CS1.O.Cl	JKJRNPOQQPBPOV-DCXXCVGISA-N	Yes	NA	253.09	0
6917674	CEFPIROME			C22H22N6O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]	DKOQGJHPHLTOJR-PUIFZAHNSA-N	No	0.9	514.109	0
6538325	Cholesteryl 9,12-octadecadienoate			C45H76O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	NAACPBBQTFFYQB-VTXJRSQISA-N	No	15.9	648.585	0
6918235	Mitiglinide calcium hydrate	D01854		C38H52CaN2O8	C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].O.O.[Ca+2]	QEVLNUAVAONTEW-UZYHXJQGSA-L	Yes	NA	704.335	0
6710677	anisodamine			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-AQBKWJQSSA-N	No	0.9	305.163	0
6540658	Bmy-21950			C23H22F2N4O4	CN1C(=NN=N1)C(=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C=CC(CC(CC(=O)O)O)O	HPFIYXJJZZWEPC-MIMFYIINSA-N	No	3.2	456.161	0
6536833	Flupirtine maleate			C19H21FN4O6	CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N.C(=CC(=O)O)C(=O)O	DPYIXBFZUMCMJM-WLHGVMLRSA-N	Yes	NA	420.145	0
6917977	Flesinoxan hydrochloride			C22H27ClFN3O4	C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=C4C(=CC=C3)OC(CO4)CO.Cl	LZBWQEXVQZCBDJ-FERBBOLQSA-N	Yes	NA	451.167	0
6604591	hydroquinidine			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-ILWKUFEGSA-N	No	3.1	326.199	0
6917759	Tiapamil hydrochloride			C26H38ClNO8S2	CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC.Cl	FEEDFNKRGAKOFI-UHFFFAOYSA-N	Yes	NA	591.173	0
6916040	hydroquinidine			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-VPCNSNALSA-N	No	3.1	326.199	0
6917795	Alfaprostol	D02806		C24H38O5	COC(=O)CCCC=CCC1C(CC(C1C#CC(CCC2CCCCC2)O)O)O	OZDSQCVLNUIYLN-JNAAKWLTSA-N	No	3.9	406.272	0
6950539	Pinostrobin			C16H14O4	COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O	ORJDDOBAOGKRJV-CQSZACIVSA-N	No	3.1	270.089	0
6918120	Cilofungin			C49H71N7O17	CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CC(C(NC(=O)C3C(C(CN3C(=O)C(NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)C(C)O)O)C(C(C5=CC=C(C=C5)O)O)O)C(C)O)C)O)O)O	ZKZKCEAHVFVZDJ-MTUMARHDSA-N	No	0.7	1029.491	0
6918220	JM 216	D05807		C10H24Cl2N2O4Pt	CC(=O)O.CC(=O)O.C1CCC(CC1)N.N.Cl[Pt]Cl	TWEQNPPRXJRHHM-UHFFFAOYSA-L	Yes	NA	501.076	0
6917655	fumagillin			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-CSDLUJIJSA-N	No	4	458.23	0
6603933	CHEBI:53125			C4H9NO2Se	C[Se]CC(C(=O)O)N	XDSSPSLGNGIIHP-GSVOUGTGSA-N	No	NA	182.98	0
6918203	Sitafloxacin hydrate			C19H20ClF2N3O4	C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F.O	ANCJYRJLOUSQBW-JJZGMWGRSA-N	Yes	NA	427.111	0
6956374	LY-288512			C22H18BrN3O2	C1=CC=C(C=C1)C2C(N(NC2=O)C(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4	LMUQHXHWJWQXSD-WOJBJXKFSA-N	No	4.2	435.058	0
6540685	UNII-5YJC992ZP6			C24H26N2O13	C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O	CTMLKIKAUFEMLE-FTNGGYTGSA-N	No	-1.3	550.143	0
6510992	cinepazide maleate			C26H35N3O9	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3.C(=CC(=O)O)C(=O)O	XSTJTOKYCAJVMJ-XWHJEWPLSA-N	Yes	NA	533.237	0
6918189	Anboxan			C40H56CaN2O10S2	C1CC2CC1C(C2NS(=O)(=O)C3=CC=CC=C3)CC=CCCCC(=O)[O-].C1CC2CC1C(C2NS(=O)(=O)C3=CC=CC=C3)CC=CCCCC(=O)[O-].O.O.[Ca+2]	BBBPSXNDBIUDML-MOKLLKFSSA-L	Yes	NA	828.3	0
6917862	Cefmenoxime hydrochloride			C16H18ClN9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl	HZYJYGJIOCXOTH-CNDITUKOSA-N	Yes	NA	547.028	0
6917966	FK-973			C20H21N3O9	CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)OC(=O)C	FBXPCVIKIBWXAE-GFUNNECNSA-N	No	-0.5	447.128	0
6912713	ADP, Beta S			C10H15N5O9P2S	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=S)(O)O)O)O	HCIKUKNAJRJFOW-UHFFFAOYSA-N	No	-2.9	443.007	0
6916005	Calcium Maleate			C4H2CaO4	C(=CC(=O)[O-])C(=O)[O-].[Ca+2]	HDRTWMBOUSPQON-ODZAUARKSA-L	Yes	NA	153.958	0
6537213	Prochlorperazine maleate			C24H28ClN3O4S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(=CC(=O)O)C(=O)O	ZYSCHNVPUOSLNC-WLHGVMLRSA-N	Yes	NA	489.149	0
6603149	Protriptyline hydrochloride	D00484		C19H22ClN	CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13.Cl	OGQDIIKRQRZXJH-UHFFFAOYSA-N	Yes	NA	299.144	0
6913118	143317-74-2			C27H57NO4P+	CCCCCCCCC=CCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C	KCRSJPCXPQESIU-SEYXRHQNSA-O	No	9.1	490.403	1
6977891	Rhynchophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-WMLLIFGASA-N	No	2.3	384.205	0
6708786	Crustecdysone			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-QNDLOGEDSA-N	No	0.5	480.309	0
6506244	2067-66-5			C100H164O	CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCO	KEVPZUBEAUSPNJ-FYRIVWAYSA-N	No	36.6	1382.282	0
6850813	Tomoxetine			C17H21NO	CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2	VHGCDTVCOLNTBX-UHFFFAOYSA-N	No	3.7	255.162	0
6803597	cefdinir			C14H13N5O5S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	RTXOFQZKPXMALH-UHFFFAOYSA-N	No	0	395.036	0
6991985	N-Acetylmethionine			C7H12NO3S-	CC(=O)NC(CCSC)C(=O)[O-]	XUYPXLNMDZIRQH-LURJTMIESA-M	No	0.7	190.054	-1
6537504	ergotamine tartrate			C70H75N10O16-	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)[O-])O)(C(=O)O)O	CJMJLDQKTOJACI-BGQAIRJTSA-M	Yes	NA	1311.536	-1
6918046	CHEMBL3350322			C38H51N5O7	CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC4=CC=CC=C43)CC(=O)N5CCOCC5)O	NQXSBCTYTMQGGJ-ICAZUDSDSA-N	No	4.5	689.379	0
6918147	UNII-F975H7YQX9			C13H16N2O8S	CC(C1C2N(C1=O)C(=C(S2)COC(=O)N)C(=O)OCOC(=O)C)O	FZKGLCPKPZBGLX-ROXVQFJHSA-N	No	-0.5	360.063	0
6917700	LORTALAMINE			C15H17ClN2O2	CN1CCC23C(C1)C(CC(=O)N2)C4=C(O3)C=CC(=C4)Cl	MJRPHRMGEKCADU-JVLSTEMRSA-N	No	1.8	292.098	0
6857410	Udpgal			C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-LNYDKVEPSA-N	No	-6.3	566.055	0
6518180	hemicalyculin A			C52H85N4O12P	CC1C(CC2(C(C(C(O2)C(C)CC(C)C(C)C(C)C(C)C=C(C)C(=CC=CC(=CC#N)C)C)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	DDLAOQXXRIYRDI-GFXIWYOESA-N	No	5.5	988.59	0
6917949	Echinomycin			C51H64N12O12S2	CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C	AUJXLBOHYWTPFV-MADNPERPSA-N	No	2.7	1100.421	0
6710776	Nomilin			C28H34O9	CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	KPDOJFFZKAUIOE-ZUDUQEJMSA-N	No	2.6	514.22	0
6918061	FUT-187	D11100		C23H27N5O8S2	CS(=O)(=O)O.CS(=O)(=O)O.C1CN=C(N1)NC2=CC=C(C=C2)C(=O)OC3=CC4=C(C=C3)C=C(C=C4)C(=N)N	ICYICMXERRTCPY-UHFFFAOYSA-N	Yes	NA	565.13	0
6917969	rac-Rotigotine Hydrochloride			C19H26ClNOS	CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O.Cl	CEXBONHIOKGWNU-UHFFFAOYSA-N	Yes	NA	351.142	0
6603874	R(+)-IAA-94			C17H18Cl2O4	CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3	RNOJGTHBMJBOSP-QGZVFWFLSA-N	No	5.1	356.058	0
6916032	hydroquinidine			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-FEBSWUBLSA-N	No	3.1	326.199	0
6991978	S-6-acetamido-2-aminohexanoic acid			C8H16N2O3	CC(=O)NCCCCC(C(=O)[O-])[NH3+]	DTERQYGMUDWYAZ-ZETCQYMHSA-N	No	-2.3	188.116	0
6918003	Granisetron hydrochloride	D00677		C18H25ClN4O	CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C.Cl	QYZRTBKYBJRGJB-PCMHIUKPSA-N	Yes	NA	348.172	0
6913994	fostriecin			C19H27O9P	CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)O)O	ZMQRJWIYMXZORG-DSWNLJKISA-N	No	-0.5	430.139	0
6918123	Incadronate			C8H17NNa2O6P2	C1CCCC(CC1)NC(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]	PCSJAAWOSGCAFV-UHFFFAOYSA-L	Yes	NA	331.033	0
6917653	4-MA			C24H40N2O2	CCN(CC)C(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)N4C)C)C	GNWBLLYJQXKPIP-ZOGIJGBBSA-N	No	4.1	388.309	0
6917782	BDF-5895			C9H15Cl2N5O2	CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC.O.Cl	NAUQDRQPBQSFJN-UHFFFAOYSA-N	Yes	NA	295.06	0
6918259	Larotaxel dihydrate			C45H57NO16	CC1=C2C(C(=O)C34CC3CC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=CC=CC=C6)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)OC(=O)C.O.O	SEFGUGYLLVNFIJ-QDRLFVHASA-N	Yes	NA	867.368	0
6507974	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-AMASXYNMSA-N	No	2.5	791.482	0
6713949	Tomatidine			C27H45NO2	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1	XYNPYHXGMWJBLV-NYAPYGRYSA-N	No	6.2	415.345	0
6918347	Nemifitide ditriflutate	D05139		C37H45F7N10O10	C1C(CN(C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N)C(=O)C(CC4=CC=C(C=C4)F)N)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O	QXCFOJXOLMOPRK-QOXNQHIRSA-N	Yes	NA	922.321	0
6537152	Norelgestromin			C21H29NO2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34	ISHXLNHNDMZNMC-UGCMNZCRSA-N	No	3.6	327.22	0
6708654	Echinocystic acid			C30H48O4	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C	YKOPWPOFWMYZJZ-BIGXCJQESA-N	No	6.9	472.355	0
6917860	Pseudomonil			C22H19N4NaO8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]	REACMANCWHKJSM-HWRQFREASA-M	Yes	NA	554.054	0
6713941	gamma-Lumicolchicine			C22H25NO6	CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C=C(C4=O)OC)OC)OC)OC	VKPVZFOUXUQJMW-LXIYXOSZSA-N	No	1.3	399.168	0
6917830	Adamantylamide dipeptide			C18H30N4O3	CC(C(=O)NC(CCC(=O)NC12CC3CC(C1)CC(C3)C2)C(=O)N)N	MXWDHKDTQAPDQD-WZDKYTMSSA-N	No	0.3	350.232	0
6852032	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-UJLIITILSA-N	No	3.6	868.566	0
6918283	Optrin			C52H74LuN5O14-	CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)O.CC(=O)O.[Lu]	SNWMDBCUOUILFA-UHFFFAOYSA-N	Yes	NA	1167.464	-1
6917880	TROSPECTOMYCIN SULFATE	D06254		C17H42N2O16S	CCCCC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.O.O.O.O.O.OS(=O)(=O)O	OVRRRVRNZXZTQN-UGJPNPBFSA-N	Yes	NA	562.226	0
6918104	Tallimustine hydrochloride			C32H39Cl3N10O4	CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)C4=CC=C(C=C4)N(CCCl)CCCl.Cl	BLSOATWWAGIRGE-UHFFFAOYSA-N	Yes	NA	732.222	0
6504449	CHEMBL59422			C23H42O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)C	PWTCCMJTPHCGMS-NEQMZLFVSA-N	No	6.9	398.303	0
6917684	Ametantrone acetate			C24H32N4O6	CC(=O)O.C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCNCCO)NCCNCCO	IAGMBSXKAGFBJT-UHFFFAOYSA-N	Yes	NA	472.232	0
6602383	Glucoraphanin			C12H23NO10S3	CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	GMMLNKINDDUDCF-BYNGITTOSA-N	No	-2.1	437.048	0
6537425	Dithiaden			C17H19NS2	CN(C)CCC=C1C2=C(SCC3=CC=CC=C31)SC=C2	ZLJLUTCIUOCIQM-NVNXTCNLSA-N	No	4.2	301.096	0
6971070	p-hydroxyphenylpyruvate			C9H7O4-	C1=CC(=CC=C1CC(=O)C(=O)[O-])O	KKADPXVIOXHVKN-UHFFFAOYSA-M	No	1.3	179.034	-1
6506372	Pseudoisocyanine bromide			C23H23BrN2	CCN1C(=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[Br-]	SIYJHYMECSCDCR-UHFFFAOYSA-M	Yes	NA	406.104	0
6506250	2-Amino-5-phosphono-3-pentenoic acid			C5H10NO5P	C(C=CC(C(=O)O)N)P(=O)(O)O	TUMOUMLCWZEIRK-OWOJBTEDSA-N	No	-4.7	195.03	0
6918202	Balofloxacin dihydrate			C20H28FN3O6	CNC1CCCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.O.O	WEGNYJXOCPJAPS-UHFFFAOYSA-N	Yes	NA	425.196	0
6610320	U-75302			C22H35NO3	CCCCCC=CCC(C=CC1=NC(=CC=C1)CC(CCCCO)O)O	JNBOAUIJLDEICX-UHFFFAOYSA-N	No	4.1	361.262	0
6852400	(+)-BUTACLAMOL HYDROCHLORIDE			C25H32ClNO	CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O.Cl	QZRUMKUMFJJARD-AAJWHBHYSA-N	Yes	NA	397.217	0
6992003	N6-trimethyl-L-lysine			C9H21N2O2+	C[N+](C)(C)CCCCC(C(=O)[O-])[NH3+]	MXNRLFUSFKVQSK-QMMMGPOBSA-O	No	-1.6	189.16	1
6538241	Fluxofenim			C12H11ClF3NO3	C1COC(O1)CON=C(C2=CC=C(C=C2)Cl)C(F)(F)F	UKSLKNUCVPZQCQ-BOPFTXTBSA-N	No	3.9	309.038	0
6913112	UNII-G622F7P8LU			C23H34ClN	CCN(CC=CC1=CC(=C(C=C1)C2CCCCC2)Cl)C3CCCCC3	MYKJVLTXPNIGOV-KTKRTIGZSA-N	No	7.7	359.238	0
6504736	U-44069			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O	DJKDIKIDYDXHDD-JVDYQHHYSA-N	No	3.9	350.246	0
6918044	Tazifylline HCl	D06012		C23H34Cl2N6O3S	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O.Cl.Cl	HFYFNZKRWQJSLF-UHFFFAOYSA-N	Yes	NA	544.179	0
6538326	3,3'-Diethyloxacarbocyanine iodide			C21H21IN2O2	CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC.[I-]	FIZZUEJIOKEFFZ-UHFFFAOYSA-M	Yes	NA	460.065	0
6994972	Lanthionine			C6H12N2O4S	C(C(C(=O)[O-])[NH3+])SCC(C(=O)[O-])[NH3+]	DWPCPZJAHOETAG-IMJSIDKUSA-N	No	-5	208.052	0
6852398	Antipain			C27H44N10O6	CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O	SDNYTAYICBFYFH-MAHYXTOZSA-N	No	-2.7	604.345	0
6916325	3-Methoxymorphinan			C17H23NO	COC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1	ILNSWVUXAPSPEH-XIRDDKMYSA-N	No	3	257.178	0
6604611	Usaramine			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-PSUHPXPKSA-N	No	0.6	351.168	0
6918276	160141-09-3			C26H45N3O6S2	CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N	PGOKBMWPBDRDGN-IBXSQZDTSA-N	No	2.6	559.275	0
6710682	Estrone benzoate			C25H26O3	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	HKUKRSLIEVXDMS-DJYNTIJESA-N	No	4.9	374.188	0
6994776	bromopyruvate			C3H2BrO3-	C(C(=O)C(=O)[O-])Br	PRRZDZJYSJLDBS-UHFFFAOYSA-M	No	1.1	164.919	-1
6918161	GYKI-14766			C21H36N6O8S	CNC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C=O.O.OS(=O)(=O)O	JJJFZLGPEFEADH-VWRRVXQQSA-N	Yes	NA	532.232	0
6917943	Anpirtoline hydrochloride			C10H14Cl2N2S	C1CNCCC1SC2=NC(=CC=C2)Cl.Cl	GRXDJABVNGUGCW-UHFFFAOYSA-N	Yes	NA	264.025	0
6917809	CLOFILIUM PHOSPHATE	D03547		C21H39ClNO4P	CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl.OP(=O)(O)[O-]	HBLQZEWZVJXHKQ-UHFFFAOYSA-M	Yes	NA	435.231	0
6918360	FR-183998			C17H21Cl4N5O2S	CN(C)CCNC(=O)C1=CC(=CC(=C1)C(=O)N=C(N)N)C2=C(SC(=C2)Cl)Cl.Cl.Cl	NPUVTFLPUFCAOB-UHFFFAOYSA-N	Yes	NA	501.014	0
6604756	UH-232			C18H29NO	CCCN(CCC)C1CCC2=C(C1C)C=CC=C2OC	BTOJYCTUJJHANF-WMLDXEAASA-N	No	4.8	275.225	0
6918605	Isavuconazonium chloride			C35H36Cl2F2N8O5S	CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O.Cl.[Cl-]	QELOMWCWBPJMAS-XFERGYADSA-M	Yes	NA	788.187	0
6710693	Cholesteryl acetate			C29H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	XUGISPSHIFXEHZ-UKFXPFHUSA-N	No	9.1	428.365	0
6509863	Cgp-52608			C8H12N4OS2	CNC(=S)NN=C1N(C(=O)CS1)CC=C	DDYJDIHOSRTMSE-DHZHZOJOSA-N	No	1.1	244.045	0
6506400	Gantrez HY-H			C7H10O5	COC=C.C(=CC(=O)O)C(=O)O	HHEHWCIYDICHCG-TYYBGVCCSA-N	Yes	NA	174.053	0
6916142	cinchonine			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-LSOMNZGLSA-N	No	2.7	294.173	0
6850744	Isoborneol			C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-HKJUDDBKSA-N	No	2.7	154.136	0
6710659	FLUDROCORTISONE ACETATE			C23H31FO6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	SYWHXTATXSMDSB-JORUCDAYSA-N	No	1.7	422.21	0
6712585	Methyl protodioscin			C52H86O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC	HSSJYSJXBOCKQM-PSAGPQRNSA-N	No	-0.7	1062.561	0
6917744	Sch-32651			C14H17ClN4O2	CC1=C(N2C=CN=C(C2=N1)OCC3=CC=CC=C3)N.O.Cl	MAEPFTRCTSJFAW-UHFFFAOYSA-N	Yes	NA	308.104	0
6918233	BMS-181184			C39H41NO20	CC1C(C(C(C(O1)OC2C(C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(CO)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)OC7C(C(C(CO7)O)O)O)O	AXPBRQZJFXIYTD-XCXKMOQISA-N	No	-0.9	843.222	0
6917672	8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride			C10H12Cl3N	C1CC2=C(CNC1)C(=C(C=C2)Cl)Cl.Cl	QKYSZWIAKOJELI-UHFFFAOYSA-N	Yes	NA	251.004	0
6918242	Finibax			C15H24N4O6S2	CC1C2C(C(=O)N2C(=C1SC3CC([NH2+]C3)CNS(=O)(=O)N)C(=O)[O-])C(C)O	AVAACINZEOAHHE-VFZPANTDSA-N	No	-2.8	420.114	0
6547277	2',3',5'-Tri-O-acetyluridine			C15H18N2O9	CC(=O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C	AUFUWRKPQLGTGF-ZRJCITRHSA-N	No	-0.5	370.101	0
6918108	D-19466			C9H20N2O3Pt	CC(C(=O)O)O.C1CC(C1CN)CN.[Pt]	GDQGIAKEMZZQME-USPAICOZSA-N	Yes	NA	399.112	0
6917724	Brl-26830A			C23H27NO7	CC(CC1=CC=C(C=C1)C(=O)OC)NCC(C2=CC=CC=C2)O.C(=CC(=O)O)C(=O)O	DKFWAGFVYPCJRL-WLHGVMLRSA-N	Yes	NA	429.179	0
6918229	Retigabine Dihydrochloride			C16H20Cl2FN3O2	CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N.Cl.Cl	WSGFOWNASITQHJ-UHFFFAOYSA-N	Yes	NA	375.092	0
6918079	NKS-01			C19H24O4	CC12CCC(=O)C=C1C(=O)CC3C2CCC4(C3(CCC4=O)O)C	UKVVNEHFNYKGMX-KIVPVIKRSA-N	No	1	316.167	0
6713951	cinchonine			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-ROKHWCPASA-N	No	2.7	294.173	0
6711227	Didemnin B			C57H89N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	KYHUYMLIVQFXRI-KJNZDXKESA-N	No	5.5	1111.642	0
6850802	Evoxac			C20H38Cl2N2O3S2	CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl	ZSTLCHCDLIUXJE-UHFFFAOYSA-N	Yes	NA	488.17	0
6915743	midecamycin			C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	DMUAPQTXSSNEDD-DAITUVMSSA-N	No	2.6	813.451	0
6918464	Isoleucine-thiazolidide			C13H22N2O5S	CCC(C)C(C(=O)N1CCSC1)N.C(=CC(=O)O)C(=O)O	ZSOPWZQRZHWYFY-NUXPJIRBSA-N	Yes	NA	318.125	0
6603912	UNII-SH6R750LWZ		HMDB0014045	C17H23NO	COC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1	ILNSWVUXAPSPEH-PVAVHDDUSA-N	No	3	257.178	0
6918328	apicidin			C34H49N5O6	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC	JWOGUUIOCYMBPV-GMFLJSBRSA-N	No	4.4	623.368	0
6602503	6-O-Alpha-D-Galactopyranosyl-Alpha-D-Glucopyranose			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-CQHUIXDMSA-N	No	-4.7	342.116	0
6917663	PICENADOL			C16H25NO	CCCC1(CCN(CC1C)C)C2=CC(=CC=C2)O	RTOHPIRUUAKHOZ-CZUORRHYSA-N	No	4.2	247.194	0
6858006	Avermectin	C11983		C48H72O14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	RRZXIRBKKLTSOM-VDYLCOMISA-N	No	3.8	872.492	0
6708685	deoxyadenosine			C10H13N5O3	C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O	OLXZPDWKRNYJJZ-GFCOJPQKSA-N	No	-0.5	251.102	0
6603219	(+/-)-Vesamicol hydrochloride			C17H26ClNO	C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O.Cl	XJNUHVMJVWOYCW-GBNZRNLASA-N	Yes	NA	295.17	0
6604776	AHN-1055			C21H23F2NO	CN1C2CCC1CC(C2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	MHNSOBBJZCWUGS-YOFSQIOKSA-N	No	4.7	343.175	0
6920824	Thermopsine			C15H20N2O	C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O	FQEQMASDZFXSJI-AGIUHOORSA-N	No	1.6	244.158	0
6918169	Vinxaltine sulfate			C51H74N5O14PS	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NC(C(C)C)P(=O)(OCC)OCC)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O	BZUUMJJIORUJAU-XFLWUYJZSA-N	Yes	NA	1043.469	0
6713990	Asiaticoside			C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-LTLCQFKNSA-N	No	0.1	958.514	0
6604413	suloctidil			C20H35NOS	CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O	BFCDFTHTSVTWOG-PXNSSMCTSA-N	No	5.8	337.244	0
6913584	CHEMBL85136			C25H27N3O5	CCOC(=O)CN(CC=C)C(=O)C(=CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=N)N)C	PTCNGRBWQCYOSG-BMRADRMJSA-N	No	3.5	449.195	0
6918211	CHEMBL589549			C13H17N5	CN1C=NC2=C1N=CN=C2NC3CC4CCC3C4	MTQYIGCUBBMQCJ-AEJSXWLSSA-N	No	2.4	243.148	0
6993342	p-Nitrophenyl sulfate			C6H4NO6S-	C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)[O-]	JBGHTSSFSSUKLR-UHFFFAOYSA-M	No	1	217.976	-1
6708644	Pectolinarin			C29H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O	DUXQKCCELUKXOE-NCNDPSPSSA-N	No	-0.5	622.19	0
6916318	WHI-07			C21H27Br2N6O9P	CC(C(=O)OC)NP(=O)(OCC1C(CC(O1)N2C(C(C(=O)NC2=O)(C)Br)OC)N=[N+]=[N-])OC3=CC=C(C=C3)Br	HDAYPZRVYJADHQ-LFMDMCADSA-N	No	3.1	697.992	0
6852392	MLS000028864			C22H35NO3	CCCCCC=CCC(C=CC1=NC(=CC=C1)CC(CCCCO)O)O	JNBOAUIJLDEICX-DWJNXXKWSA-N	No	4.1	361.262	0
6917865	Oxivent			C19H26BrNO4	CC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	LCELQERNWLBPSY-YAYGZGPXSA-M	Yes	NA	411.105	0
6917728	Eticlopride hydrochloride			C17H26Cl2N2O3	CCC1=CC(=C(C(=C1O)C(=O)NCC2CCCN2CC)OC)Cl.Cl	HFJFXXDHVWLIKX-YDALLXLXSA-N	Yes	NA	376.132	0
6711202	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-MWJIWNKTSA-N	No	0.1	364.189	0
6537201	Isbogrel			C18H19NO2	C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2	UWPBQLKEHGGKKD-BOPFTXTBSA-N	No	4	281.142	0
6857708	CHLOROPHYLL B			C55H72MgN4O6+2	CCC1=C(C2=[NH+]C1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=[NH+]5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]	NSMUHPMZFPKNMZ-RRRHHNKUSA-O	Yes	NA	908.53	2
6602421	fostriecin			C19H27O9P	CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)O)O	ZMQRJWIYMXZORG-OTDYWMAFSA-N	No	-0.5	430.139	0
6992288	5083-88-5			C20H23NO4	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)O)OC	SAERKXUSZPTMCQ-AWEZNQCLSA-N	No	2.6	341.163	0
6506170	beta-sanshool			C16H25NO	CC=CC=CC=CCCC=CC(=O)NCC(C)C	SBXYHCVXUCYYJT-UMYNZBAMSA-N	No	4.2	247.194	0
6918227	FK-906			C40H64ClN7O7	CC(C)CCC(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)N(C)C(=O)C(CC3=CC=CC=C3)OC(=O)N(C)CCN(C)C(=O)N4CCOCC4)O.Cl	MBTHCNKHNNGZGE-GIOOZNHKSA-N	Yes	NA	789.456	0
6917926	cefditoren pivoxil			C25H28N6O7S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	AFZFFLVORLEPPO-ITQWOMERSA-N	No	4.7	620.118	0
6917874	Maduramicin			C47H83NO17	CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)[O-])O)C)OC)OC)C)O)C)C)OC7CC(C(C(O7)C)OC)OC)(C)O)C.[NH4+]	WQGJEAMPBSZCIF-HKSLRPGUSA-N	Yes	NA	933.566	0
6918090	Ro-23-9424 Free			C31H31F3N8O8S2	CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)OCC4=C(N5C(C(C5=O)NC(=O)C(=NOC)C6=CSC(=N6)N)SC4)C(=O)O)CCF)F	IKYGJSBKPPIKJK-YZURVANNSA-N	No	-1.5	764.166	0
6918325	AC1OCFAI			C6H10Cl2N2Pt	CC1=CC=CC=N1.N.Cl[Pt]Cl	IIMIOEBMYPRQGU-UHFFFAOYSA-L	Yes	NA	374.987	0
6708710	Sapindoside A			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-UFEQHSEASA-N	No	3.6	750.455	0
6711257	Rsu 1165			C10H16N4O3	CC1C(N1CC(CN2C=CN=C2[N+](=O)[O-])O)C	VKUQQJFQNDTATQ-JVIMKECRSA-N	No	0.8	240.122	0
6918102	Hoe-427			C54H85N11O16S	CC(=O)O.CC(=O)O.CC(=O)O.CS(=O)(=O)CCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)NCCCCCCCCN)N	SQMYCWHGGFDQSL-ZRJVJLHYSA-N	Yes	NA	1175.59	0
6917771	Teroxirone	D06080		C12H15N3O6	C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4	OUPZKGBUJRBPGC-HLTSFMKQSA-N	No	-1.5	297.096	0
6917661	CNUA			C9H16ClN3O7	C(CCl)N(C(=O)NC1C(C(OC(C1O)O)CO)O)N=O	ZKTZGYZXXCOLPV-RTRLPJTCSA-N	No	-0.7	313.068	0
6992007	D-Octopine			C9H18N4O4	CC(C(=O)[O-])[NH2+]C(CCC[NH+]=C(N)N)C(=O)[O-]	IMXSCCDUAFEIOE-RITPCOANSA-N	No	-2.4	246.133	0
6504818	3,3'-Dipropylthiadicarbocyanine iodide			C25H27IN2S2	CCCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CCC.[I-]	GDEURKKLNUGTDA-UHFFFAOYSA-M	Yes	NA	546.066	0
6918951	CINCHONIDINE			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-OHHBCXFOSA-N	No	2.7	294.173	0
6852034	ethylnitronate			C2H5NO2	CC=[N+](O)[O-]	CPZLOQHKKRZRSD-UHFFFAOYSA-N	No	-0.6	75.032	0
6917760	EMD-23448			C23H26N2	C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=CC=CC=C43	AACJICLCLVMZKK-UHFFFAOYSA-N	No	4.9	330.21	0
6917662	PICENADOL HYDROCHLORIDE			C16H26ClNO	CCCC1(CCN(CC1C)C)C2=CC(=CC=C2)O.Cl	GUSQVRBQQVKTMO-OALZAMAHSA-N	Yes	NA	283.17	0
6918170	Vinfosiltine			C51H72N5O10P	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NC(C(C)C)P(=O)(OCC)OCC)O)O)CC)OC)C(=O)OC)O	BOELCLFVOBIXIF-ZUKHZXGLSA-N	No	4.6	945.502	0
6918282	CHEMBL1940735			C26H33ClN2O5	CC1=C(C(=O)OC2=CC(=C(C=C12)OCCCN3CCN(CC3)C4=CC=CC=C4OC)OC)C.Cl	XMONKHCPLIYQCY-UHFFFAOYSA-N	Yes	NA	488.208	0
6918151	UNII-ZQW5577C3O			C20H19NO3S	C1CC2=C(C=CC(=C2)CC3C(=O)NC(=O)S3)OC1CC4=CC=CC=C4	MVDXXGIBARMXSA-PYUWXLGESA-N	No	4.4	353.109	0
6852403	alpha-Ergocryptine			C32H41N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	YDOTUXAWKBPQJW-ISVRSENOSA-N	No	2.7	575.311	0
6918370	Arxxant			C29H34N4O7S	CN(C)CC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O.CS(=O)(=O)O.O	YTKBKIVYPITVAO-NTEVMMBTSA-N	Yes	NA	582.215	0
6918374	BIIB-513			C19H25N5O8S2	CS(=O)(=O)C1=C(C=CC(=C1)C(=O)N=C(N)N)N2CCN(CC2)C(=O)C3=CC=CO3.CS(=O)(=O)O	CIZHNWRBNREPCL-UHFFFAOYSA-N	Yes	NA	515.114	0
6914696	ME-2303			C34H37FO15	CC1C(C(C(C(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC(=O)CCCCCC(=O)O)O)F)O)O	PQMIPLRIRFVQJZ-YKOPLCOESA-N	No	2.3	704.212	0
6917796	NSC-345842			C15H32Cl2N3O5PS2	C1CCC(CC1)[NH3+].C1COP(=O)(NC1SCCS(=O)(=O)[O-])N(CCCl)CCCl	AJOJXYODECALSX-UHFFFAOYSA-N	Yes	NA	499.09	0
6509858	IX 207-887			C16H12O3S	COC1=CC2=CC=CC=C2C(=CC(=O)O)C3=C1SC=C3	XIKRQPKFOKKGGW-LCYFTJDESA-N	No	3	284.051	0
6915837	Z-FA-FMK			C21H23FN2O4	CC(C(=O)CF)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2	ASXVEBPEZMSPHB-PKHIMPSTSA-N	No	3.3	386.164	0
6610243	penitrem A	C20070		C37H44ClNO6	CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O	JDUWHZOLEDOQSR-JKPSMKLGSA-N	No	3.8	633.286	0
6708712	Hederacoside C			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	RYHDIBJJJRNDSX-JINWQKPISA-N	No	-2	1220.619	0
6917692	79626-11-2			C20H27ClN2O	COC1=CC2=C(C=CN=C2C=C1)CCCC3CCNCC3C=C.Cl	OJIIPRUMBJECJG-IDVLALEDSA-N	Yes	NA	346.181	0
6917931	Org-6370			C15H20ClN	CN(C)C1C2CC=CC1CC3=CC=CC=C23.Cl	ZTKAONUXTHAYGD-DUGYKYRDSA-N	Yes	NA	249.128	0
6603999	6-Chloro-5-methyl-1-5-quinolycarbamoyl-indoline			C19H16ClN3O	CC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC=NC4=CC=CC=C43)Cl	BPVGSWDWIRIUME-UHFFFAOYSA-N	No	4	337.098	0
6857732	Echinomycin			C51H64N12O12S2	CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C	AUJXLBOHYWTPFV-VITLIGDRSA-N	No	2.7	1100.421	0
6711996	Halomonoterpene			C10H15Br2Cl3	CC(C)(C(CCC(CBr)(C(=C)Cl)Cl)Br)Cl	OVLCIYBVQSJPKK-SCZZXKLOSA-N	No	5.2	399.859	0
6946311	3,5-dimethylbenzoate			C9H9O2-	CC1=CC(=CC(=C1)C(=O)[O-])C	UMVOQQDNEYOJOK-UHFFFAOYSA-M	No	2.9	149.06	-1
6992871	Gly-Gly-Leu			C10H19N3O4	CC(C)CC(C(=O)O)NC(=O)CNC(=O)CN	XPJBQTCXPJNIFE-ZETCQYMHSA-N	No	-3.3	245.138	0
6918587	Bifeprunox mesylate	D06567		C25H27N3O5S	CS(=O)(=O)O.C1CN(CCN1CC2=CC=CC(=C2)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5	ONWKHSGOYGLGPO-UHFFFAOYSA-N	Yes	NA	481.167	0
6971259	N-Methylalanine			C4H9NO2	CC(C(=O)[O-])[NH2+]C	GDFAOVXKHJXLEI-VKHMYHEASA-N	No	-1.8	103.063	0
6918134	FK-224			C54H72N8O13	CCCCCC1=CC=CC=C1CCC(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(=CC3=CC=C(C=C3)O)N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO)C	BEWCDVTWUFJSSM-QTTFJXBSSA-N	No	4.9	1040.522	0
6918767	Gymnemoside b			C43H66O14	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)O	TUFFPVGNIUQUNL-ZXKKMYOJSA-N	No	4.4	806.445	0
6537200	Glucoerucin			C12H23NO9S3	CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	GKUMMDFLKGFCKH-AHMUMSBHSA-N	No	-0.5	421.053	0
6978719	picrotoxinin			C15H16O6	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C	PIMZUZSSNYHVCU-WHHVQDKOSA-N	No	0.5	292.095	0
6604757	CHEMBL446774			C13H14O3	C1CC2=CC=CC=C2C(C(=CC(=O)O)C1)O	UADPGHINQMWEAG-FROQITRMSA-N	No	1.5	218.094	0
6917677	Sporaricin A			C17H35N5O5	CC(C1CCC(C(O1)OC2C(CC(C(C2O)N(C)C(=O)CN)OC)N)N)N	VMUGJEXITMIYRW-WQCXHKNXSA-N	No	-3.5	389.264	0
6918469	Alutenusin			C15H14O6	CC1=CC(=C(C=C1C2=CC(=CC(=C2C(=O)O)O)OC)O)O	ADPBTBPPIIKLEH-UHFFFAOYSA-N	No	2.9	290.079	0
6993082	H-MET-MET-OH			C10H20N2O3S2	CSCCC(C(=O)NC(CCSC)C(=O)O)N	ZYTPOUNUXRBYGW-YUMQZZPRSA-N	No	-2.6	280.092	0
6712591	NSC698796			C51H84O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O	LVTJOONKWUXEFR-JJJZJWRYSA-N	No	-1.3	1048.545	0
6918275	SPA-S-753			C75H117N7O27	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)NCCN(C)C)OC4C(C(C(C(O4)C)O)NC(=O)CN(C)C)O.C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O	HJBVLNMWGIWYNV-RNEHGLIMSA-N	Yes	NA	1547.8	0
6507267	NIFURATEL			C10H11N3O5S	CSCC1CN(C(=O)O1)N=CC2=CC=C(O2)[N+](=O)[O-]	SRQKTCXJCCHINN-WCIBSUBMSA-N	No	0.7	285.042	0
6708575	Dihydrorotenone			C23H24O6	CC(C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC	DTFARBHXORYQBF-XHEPWMPHSA-N	No	4.2	396.157	0
6708764	CYMARIN			C30H44O9	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O	XQCGNURMLWFQJR-LZLVDNNYSA-N	No	0.8	548.299	0
6540640	clocinnamox			C29H29ClN2O4	C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)NC(=O)C=CC7=CC=C(C=C7)Cl	RAURUSFBVQLAPW-DNIKMYEQSA-N	No	4.6	504.182	0
6738085	Picrinine			C20H22N2O3	CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)C(=O)OC	BDXYPHKGNUGUFG-UHFFFAOYSA-N	No	2.1	338.163	0
6918755	Elatoside E			C46H74O16	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)O)C	QISCHUABGXFSHX-VGYFPVPDSA-N	No	2.8	882.498	0
6917879	Foramidocillin			C24H28N6O10S	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC(=C(C=C2)O)O)C(=O)NC3(C4N(C3=O)C(C(S4)(C)C)C(=O)O)NC=O	BLHZPPIRNRDRSC-YZAVLOLCSA-N	No	0.1	592.159	0
6918594	BMS-275183			C43H59NO16	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C(C)(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)OC)O)C)OC(=O)C	AHXICHPPXIGCBN-GPWPDEGDSA-N	No	4.1	845.383	0
6505110	SC 37211			C19H18Cl4N4	CCC(C(=NNC1=C(C=C(C=C1Cl)Cl)Cl)C2=CC=CC=C2)N3C=CN=C3.Cl	ZBQDLQFZWKGWCW-NDUABGMUSA-N	Yes	NA	444.026	0
6712226	Physalin F			C28H30O10	CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	VSLWNSSUMFSGFF-JIVVZTKCSA-N	No	0.1	526.184	0
6604763	CHEMBL30024			C22H23ClO5	C1C(C(OC(O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)CC=CCCC(=O)O	WHUIENZXNGAHQI-GKZDNZBASA-N	No	4.1	402.123	0
6918192	Pranedipine tartrate			C26H34Cl2N2O12	CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCOCCN.C(C(C(=O)O)O)(C(=O)O)O	LKFLYCNXQSCXIV-LREBCSMRSA-N	Yes	NA	636.149	0
6917812	AC1OCEOM			C21H22ClNO6	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.O.O.[Cl-]	PQPVLDHNJRFDHC-UHFFFAOYSA-M	Yes	NA	419.114	0
6918494	BMS-188797			C47H51NO15	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)OC)O)C)OC(=O)C	GMJWGJSDPOAZTP-MIDYMNAOSA-N	No	2.9	869.326	0
6918178	HALOBETASOL PROPIONATE	D04409		C25H31ClF2O5	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl	BDSYKGHYMJNPAB-LICBFIPMSA-N	No	3.7	484.183	0
6918045	CGP-7040			C51H67N3O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N5CCN(CC5)CC6=C(C=C(C=C6C)C)C)O)O)C	ILHGDLYAJLWSGO-LLQOIWJESA-N	No	8	913.472	0
6918181	AC1OCF49			C30H37N2O8	CC1(CC(CC(N1[O])(C)C)NC2C3COC(=O)C3C(C4=CC5=C(C=C24)OCO5)C6=CC(=C(C(=C6)OC)O)OC)C	MNYFRPDQBQTHSV-QNMIOERPSA-N	No	3.3	553.255	0
6711221	Aphidicolin glycinate			C22H37NO5	CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(COC(=O)CN)O)(C)CO)O	IOASYARYEYRREA-HNQXFZODSA-N	No	2.2	395.267	0
6711289	Psammaplin A			C22H24Br2N4O6S2	C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C=C2)O)Br)Br)O	LMAFSGDNHVBIHU-UHFFFAOYSA-N	No	4.8	663.948	0
6604869	CGP-40116			C6H12NO5P	CC(=CC(C(=O)O)N)CP(=O)(O)O	BDYHNCZIGYIOGJ-XWCPEMDWSA-N	No	-4.1	209.045	0
6918209	Ksg-504			C31H51N5O9S	CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)C1=CC2=CC=CC=C2C=C1.C(CC(C(=O)O)N)CN=C(N)N.O	XIGWXYNWZKIGCQ-VSVLBYNWSA-N	Yes	NA	669.341	0
6713959	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-ZIWPNRSCSA-N	No	1.8	322.168	0
6918330	Vofopitant dihydrochloride	D06317		C21H25Cl2F3N6O	COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CNC3CCCNC3C4=CC=CC=C4.Cl.Cl	YVNRXILPJNISEM-FFUVTKDNSA-N	Yes	NA	504.142	0
6917944	Alginor			C21H28BrNO4	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)CC5CC5.[Br-]	WDURTRGFUGAJHA-MMQBYREUSA-M	Yes	NA	437.12	0
6918049	LOSIGAMONE			C12H11ClO4	COC1=CC(=O)OC1C(C2=CC=CC=C2Cl)O	ICDNYWJQGWNLFP-RYUDHWBXSA-N	No	1.4	254.035	0
6713009	TOYOCAMYCIN			C12H13N5O4	C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C#N	XOKJUSAYZUAMGJ-CCQAIOMUSA-N	No	-1.6	291.097	0
6602378	Glucobrassicin			C16H20N2O9S2	C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O	DNDNWOWHUWNBCK-PIAXYHQTSA-N	No	-0.1	448.061	0
6602662	SMR000058742			C19H24Cl2N2	CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl	BDIJPBVLZALCFW-UHFFFAOYSA-N	Yes	NA	350.132	0
6918407	Brostallicin hydrochloride			C30H36BrClN12O5	CN1C=C(C=C1C(=O)NCCN=C(N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(=C)Br.Cl	IPKHXIAPPAKHTB-UHFFFAOYSA-N	Yes	NA	758.18	0
6603703	A-77636			C20H27NO3	C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)CN	QLJOSZATCBCBDR-DFKUFRTHSA-N	No	3	329.199	0
6602304	UNII-7RKF71MYMB	C20490		C26H29O15+	C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O	ZPPQIOUITZSYAO-AOBOYTTNSA-O	No	NA	581.151	1
6604863	Chromanol 293B			C15H20N2O4S	CCS(=O)(=O)N(C)C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O	HVSJHHXUORMCGK-KGLIPLIRSA-N	No	0.9	324.114	0
6931143	(-)-4-Hydroxynorephedrin			C9H13NO2	CC(C(C1=CC=C(C=C1)O)O)N	JAYBQRKXEFDRER-RCOVLWMOSA-N	No	0.5	167.095	0
6917956	PIVOPRIL	D03763		C16H27NO4S	CC(CSC(=O)C(C)(C)C)C(=O)N(CC(=O)O)C1CCCC1	XRKXJJYSKUIIEN-LLVKDONJSA-N	No	2.9	329.166	0
6971276	D-Isovaline			C5H11NO2	CCC(C)(C(=O)O)N	GCHPUFAZSONQIV-YFKPBYRVSA-N	No	-2.3	117.079	0
6918105	Pneumocandin A0			C51H82N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)C)O)O)O	DFQUSLQYURJBIT-VDWVOOJSSA-N	No	0.9	1078.58	0
6505239	103009-91-2			C26H36O3	CCCCCCCCCOC1=CC=CC=C1C=CC(=CC=CC(=CC(=O)O)C)C	YICSHLQWGQTKJL-IUCRAFQWSA-N	No	9	396.266	0
6536774	Cefluprenam	D01054		C20H25FN8O6S2	CC[N+](C)(CC=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCF)C3=NSC(=N3)N)SC1)C(=O)[O-])CC(=O)N	XAKKNLNAJBNLPC-MAYKBZFQSA-N	No	0.8	556.132	0
6918643	UNII-O168ONK0IG			C21H20FN5O4	CN(C)C(=O)C(=O)N(C)C1=NC(=C(C2=C1C=CC=N2)O)C(=O)NCC3=CC=C(C=C3)F	DKMXWAOCNKDQMT-UHFFFAOYSA-N	No	2.1	425.15	0
6710745	Emicymarin			C30H46O9	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)O	MABTYQWWFMMYTE-LONDWSRQSA-N	No	0.6	550.314	0
6918530	EP-60761			C46H58N10O5	CC1=C(C2=CC=CC=C2N1)CC(C(=O)NC(CC3=C(NC4=CC=CC=C43)C)C(=O)NC(CC5=C(NC6=CC=CC=C65)C)C(=O)NC(CCCCN)C(=O)N)NC(=O)CCCN	DFXFDNPRHWLXON-HPVVNECPSA-N	No	3.6	830.459	0
6918153	ZATOSETRON MALEATE	D06358		C23H29ClN2O6	CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O	HAFQATMFFHYNPN-BSLJCGBVSA-N	Yes	NA	464.171	0
6604928	39069-52-8			C15H23N5O2S	CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3	GSGVDKOCBKBMGG-UHFFFAOYSA-N	No	5.2	337.157	0
6914729	145775-14-0			C16H23NO3S2	CC1=CC=CC=C1CC(CS)C(=O)NC(CCSC)C(=O)O	FGXXIAHRYGHABD-UHFFFAOYSA-N	No	2.2	341.112	0
6509791	TTAcr			C17H32O2S	CCCCCCCCCCCCCCSC=CC(=O)O	LQIUQLQFTNIBJK-JQIJEIRASA-N	No	7.2	300.212	0
6711172	Pleuromutilin			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-VYTKZBNOSA-N	No	3.5	378.241	0
6918316	XF-02			C20H26Cl2N4O3	CCN(CC)CCNC1=C2C3=C(C=C1)N=CN3C4=C(C2=O)C=C(C=C4)O.O.Cl.Cl	XJYNBZQTAZDMHZ-UHFFFAOYSA-N	Yes	NA	440.138	0
6995004	H-arg-glu-OH			C11H21N5O5	C(CC(C(=O)NC(CCC(=O)O)C(=O)O)N)CN=C(N)N	HFKJBCPRWWGPEY-BQBZGAKWSA-N	No	-5	303.154	0
6711154	145915-60-2			C20H13F2N3O2	C1=CC(=CC=C1NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=C(C=C4)F)F	RONQPWQYDRPRGG-UHFFFAOYSA-N	No	4	365.098	0
6918461	BMS-184476			C49H55NO14S	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OCSC)C)OC(=O)C	UBJAHGAUPNGZFF-XOVTVWCYSA-N	No	3.8	913.334	0
6917984	ATL-1251			C16H23Cl2N3O2	COC1=CC(=C(C=C1C(=O)NC2CCN3CCCC2C3)Cl)N.Cl	WYONTPMGUQWRKN-LOSLGVLSSA-N	Yes	NA	359.117	0
6708762	Periplocymarin			C30H46O8	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O	XRWQBDJPMXRDOQ-IDULJFIXSA-N	No	1.2	534.319	0
6918649	SB-399885			C18H21Cl2N3O4S	COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC(=CC(=C2OC)Cl)Cl)N3CCNCC3	ATKZKAYWARYLBW-UHFFFAOYSA-N	No	3.1	445.063	0
6917988	NK-611			C31H37NO12	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)N(C)C)O	ZKSNZYLCOXUJIR-VOKUKXJJSA-N	No	1.3	615.232	0
6710742	6beta-hydroxyasiatic acid		HMDB0036670	C30H48O6	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O	PRAUVHZJPXOEIF-VGKQSNDQSA-N	No	4.4	504.345	0
6604868	BMY-14802-1 Free			C18H22F2N4O	C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F	ZXUYYZPJUGQHLQ-QGZVFWFLSA-N	No	2.2	348.176	0
6973628	VERBENONE			C10H14O	CC1=CC(=O)C2CC1C2(C)C	DCSCXTJOXBUFGB-YUMQZZPRSA-N	No	1.6	150.104	0
6610234	hepoxilin B3			C20H32O4	CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O	DWNBPRRXEVJMPO-WSTRIDTPSA-N	No	4.3	336.23	0
6918126	Cefcapene pivoxil hydrochloride			C23H30ClN5O8S2	CCC=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C.Cl	ALPFRUJYOAKQQR-CQZSJNSUSA-N	Yes	NA	603.122	0
6917913	Oxamisole HCl	D05281		C15H21ClN2O2	COC1(CCCN2C1=NC(C2)C3=CC=CC=C3)OC.Cl	SDIVEYBYOHLVIP-UHFFFAOYSA-N	Yes	NA	296.129	0
6712640	Strychnopentamine			C35H43N5O	CN1CCCC1C2=C(C=CC3=C2NC4=C3CCN5C4CC(C(C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O	PHLJPJICTIGOKC-XKYMZAEISA-N	No	5.4	549.347	0
6918389	FR-186054			C26H27N5OS2	CC1=NC(=C(C(=C1)SC)NC(=O)N(CC2=CC=CC=C2)CC3=CC=CC(=C3)C4=CC=NN4)SC	XCMUCRXXBCAKCO-UHFFFAOYSA-N	No	4.7	489.166	0
6926375	Loline			C8H14N2O	CNC1C2CN3C1C(O2)CC3	OPMNROCQHKJDAQ-YWIQKCBGSA-N	No	-0.4	154.111	0
6508206	ALPHA-CARYOPHYLLENE		HMDB0036467	C15H24	CC1=CCC(C=CCC(=CCC1)C)(C)C	FAMPSKZZVDUYOS-KXWHQPPKSA-N	No	4.5	204.188	0
6794142	Nocardicin B			C23H24N4O9	C1C(C(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=NO)C3=CC=C(C=C3)OCCC(C(=O)O)N	CTNZOGJNVIFEBA-UHFFFAOYSA-N	No	-1.1	500.154	0
6917750	GYKI-14166			C20H32N6O7S	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C=O.OS(=O)(=O)O	WQNNDABHYSXCLU-QEFLZESTSA-N	Yes	NA	500.205	0
6917791	Vinzolidine			C48H58ClN5O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C1(C8N6C)C(=O)N(C(=O)O1)CCCl)OC(=O)C)CC)OC)C(=O)OC)O	MMRCWWRFYLZGAE-ZBZRSYSASA-N	No	4.5	883.392	0
6918184	Y-27152			C21H22N2O4	CC(=O)N(C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O)OCC3=CC=CC=C3	RHFUXPCCELGMFC-UXHICEINSA-N	No	2.3	366.158	0
6604758	8-OH-Pipat			C16H22INO	CCCN(CC=CI)C1CCC2=C(C1)C(=CC=C2)O	QBXHUZJZYDSLRH-RXTQTKKPSA-N	No	4.4	371.075	0
6917783	Anisodine hydrobromide			C17H22BrNO5	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O.Br	GJPDCORRBGIJOP-ZSNISTTGSA-N	Yes	NA	399.068	0
6918498	BRL-6231			C14H19BrCl3N5O2	CC1(N=C(N=C(N1OCCCOC2=CC(=C(C=C2Cl)Cl)Cl)N)N)C.Br	QCQNYPBOMARJCP-UHFFFAOYSA-N	Yes	NA	472.979	0
6916252	huperzine-B			C16H20N2O	CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4	YYWGABLTRMRUIT-HSMVNMDESA-N	No	0.6	256.158	0
6506408	trans-Latanoprost Acid			C23H34O5	C1C(C(C(C1O)CC=CCCCC(=O)O)CCC(CCC2=CC=CC=C2)O)O	HNPFPERDNWXAGS-MIDWJBHHSA-N	No	3.1	390.241	0
6602285	Etiproston			C24H32O7	C1COC(O1)(COC2=CC=CC=C2)C=CC3C(CC(C3CC=CCCCC(=O)O)O)O	BPALXSWPHQNCAA-QEZMNIMLSA-N	No	2.1	432.215	0
6711271	Asimicin			C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-XRLPKKPGSA-N	No	9.7	622.481	0
6918399	Donitriptan mesilate			C24H29N5O5S	CS(=O)(=O)O.C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN	YXGLETUJBIBOFT-UHFFFAOYSA-N	Yes	NA	499.189	0
6565899	norkurarinone			C25H28O6	CC(=CCC(CC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)O)C(=C)C)C	XRYVAQQLDYTHCL-WNSKOXEYSA-N	No	5.8	424.189	0
6918345	UNII-2GB92V6H2O			C13H18FN3O3	CC(=O)N1CCN(CC1)NC(=O)C2=CC=C(C=C2)F.O	YCRCWHFFTTVANS-UHFFFAOYSA-N	Yes	NA	283.133	0
6712281	Lambertianic acid			C20H28O3	CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)O	ZQHJXKYYELWEOK-FQVATPOOSA-N	No	4.9	316.204	0
6604672	Epoxycaryophyllene			C15H24O	CC1(CC2C1CCC3(C(O3)CCC2=C)C)C	NVEQFIOZRFFVFW-SFDCQRBFSA-N	No	3.6	220.183	0
6918496	UNII-HD099HOT7H			C30H37Cl2IN2O2	CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]	FOAFBMYSXIGAOX-LQGGPMKRSA-N	Yes	NA	654.128	0
6917997	E-5110			C20H29NO3	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2CCN(C2=O)OC	NJTQENWDJVHUOX-UVTDQMKNSA-N	No	4.9	331.215	0
6603740	BRL-52537			C18H24Cl2N2O	C1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	GHCCBWMZKJQGLS-HNNXBMFYSA-N	No	4	354.127	0
6916760	NA			C22H29NO3	COC1=CC=CC2=C1C34CCN(C(C2)C3(CCC(=O)C4)OC)CC5CC5	INUCRGMCKDQKNA-ILWGZMRPSA-N	No	2.5	355.215	0
6917961	DONETIDINE	D03889		C20H25N5O3S	CN(C)CC1=CC=C(O1)CSCCNC2=NC=C(C(=O)N2)CC3=CC(=O)NC=C3	MURUHMTVTKOWBY-UHFFFAOYSA-N	No	0	415.168	0
6918089	(6R,7R)-7-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,dihydrochloride			C31H33Cl2F3N8O8S2	CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)OCC4=C(N5C(C(C5=O)NC(=O)C(=NOC)C6=CSC(=N6)N)SC4)C(=O)O)CCF)F.Cl.Cl	DSGXXSRGPIYUHF-BSFUAILISA-N	Yes	NA	836.119	0
6712583	Gracillin			C45H72O17	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	YQEMAEKYNNOCBY-GCVYEHSKSA-N	No	1.4	884.477	0
7048786	(1R)-1-(adamantan-1-yl)ethan-1-amine			C12H21N	CC(C12CC3CC(C1)CC(C3)C2)N	UBCHPRBFMUDMNC-AAWJQDODSA-N	No	2.6	179.167	0
7009555	3061-91-4			C14H20N2O4	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N	VEYJKJORLPYVLO-RYUDHWBXSA-N	No	-2.5	280.142	0
7016563	SCHEMBL232820			C7H14NO2+	C[N+]1(CCCC1C(=O)O)C	CMUNUTVVOOHQPW-ZCFIWIBFSA-O	No	0.4	144.102	1
7168051	AC1OGJ75			C6H9O9P	C(C(C1C(=O)C(C(=O)O1)OP(=O)(O)O)O)O	RJTCYGBFKSOFPL-VMDATRFYSA-N	No	-2.5	255.998	0
7059415	AC1OEMMP			C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-HEIGXJMLSA-N	No	-2.3	194.043	0
7036944	(S)-Hexobarbital			C12H16N2O3	CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2	UYXAWHWODHRRMR-LBPRGKRZSA-N	No	1.5	236.116	0
7043733	AC1OF1U3			C18H16N2O3S	COC1=CC(=C(C=C1)OC)C=CC(=O)NC2=NC3=CC=CC=C3S2	WBGPGEJLJLTZSG-UHFFFAOYSA-N	No	3.9	340.088	0
7010419	CHEMBL2092973			C9H12IN	CC(CC1=CC=C(C=C1)I)N	VZPKOWYCGWOYRF-SSDOTTSWSA-N	No	2.4	261.001	0
7251185	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-PVLRGYAZSA-N	No	2.3	248.141	0
7092858	AC1OF50P			C19H26O2	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C	AEMFNILZOJDQLW-KWWJQKEASA-N	No	2.7	286.193	0
7022081	AC1ODWRV			C6H9F3N2O	C1CNCC1NC(=O)C(F)(F)F	MWYCOIQCRXURNA-SCSAIBSYSA-N	No	0.4	182.067	0
7020023	h-d-asp-ome			C5H9NO4	COC(=O)C(CC(=O)O)N	SWWBMHIMADRNIK-GSVOUGTGSA-N	No	-3.5	147.053	0
7408187	H-Arg-pNA			C12H18N6O3	C1=CC(=CC=C1NC(=O)C(CCCN=C(N)N)N)[N+](=O)[O-]	TWYRZWVFWYSNBU-JTQLQIEISA-N	No	-0.8	294.144	0
7010504	CHEBI:61872			C9H19N3O3	CC(C(=O)O)NC(=O)C(CCCCN)N	QOOWRKBDDXQRHC-BQBZGAKWSA-N	No	-3.5	217.143	0
7319307	AC1OJEZK			C5H9N3O4	C(C(C(=O)O)NC(=O)N)C(=O)N	PMPZMFJQCCSPGS-REOHCLBHSA-N	No	-2.3	175.059	0
7091905	AC1OF37E			C19H22O2	CC12CCC3C(C1CCC2=O)C=CC4=CC(=O)C=CC34C	DKVSUQWCZQBWCP-KWWJQKEASA-N	No	3	282.162	0
7140352	3-methyl-1H-pyrrole-2-carboxylic Acid			C6H7NO2	CC1=C(NC=C1)C(=O)O	YIVHOQIKHMTVRG-UHFFFAOYSA-N	No	0.9	125.048	0
7021154	2-methoxy-3-phenylprop-2-enoic acid			C10H10O3	COC(=CC1=CC=CC=C1)C(=O)O	CNXZMGRWEYQCOQ-UHFFFAOYSA-N	No	2.1	178.063	0
7408690	glycylcysteine			C5H10N2O3S	C(C(C(=O)O)NC(=O)CN)S	MFBYPDKTAJXHNI-VKHMYHEASA-N	No	-3.7	178.041	0
7067772	UNII-0G5XQ5N8KS			C8H15N3O7	CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O	ZSJLQEPLLKMAKR-NYMZXIIRSA-N	No	-1.4	265.091	0
7240495	Claforan			C16H16N5O7S2-	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-]	GPRBEKHLDVQUJE-VINNURBNSA-M	No	-0.7	454.049	-1
7157118	CHOLESTANOL			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-PNIPQYGLSA-N	No	9.4	388.371	0
7067801	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-FKHYFIEFSA-N	No	7.4	396.339	0
7073228	SILYMARIN			C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	SEBFKMXJBCUCAI-VDVKDMFPSA-N	No	2.4	482.121	0
7048634	Keflin			C16H15N2O6S2-	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)[O-]	XIURVHNZVLADCM-IUODEOHRSA-M	No	0.2	395.037	-1
7059524	gsno			C10H15N4O7S-	C(CC(=O)NC(CSN=O)C(=O)NCC(=O)[O-])C(C(=O)[O-])[NH3+]	HYHSBSXUHZOYLX-WDSKDSINSA-M	No	-3.5	335.066	-1
7163177	3-epiursolic acid			C30H48O3	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O	WCGUUGGRBIKTOS-XHINXETDSA-N	No	7.3	456.36	0
7310978	cis,cis-muconate			C6H4O4-2	C(=CC(=O)[O-])C=CC(=O)[O-]	TXXHDPDFNKHHGW-CCAGOZQPSA-L	No	1.5	140.011	-2
7061118	UNII-5EL4L26MSF			C20H30O2	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C	GCKMFJBGXUYNAG-MPRNQXESSA-N	No	3.4	302.225	0
7082413	Oxymatrine			C15H24N2O2	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]	XVPBINOPNYFXID-WEFVWUPKSA-N	No	1	264.184	0
7075030	1231-75-0			C20H28O2	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C	NFWKVWVWBFBAOV-DFQSSKMNSA-N	No	5.6	300.209	0
7092795	UNII-AX0E3RB33W			C19H26O3	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4=O)C)O	WSCUHXPGYUMQEX-GBHAUCNQSA-N	No	1.6	302.188	0
7408170	Histidine, alpha-methyl-			C7H11N3O2	CC(CC1=CN=CN1)(C(=O)[O-])[NH3+]	HRRYYCWYCMJNGA-ZETCQYMHSA-N	No	-2.4	169.085	0
7160826	10403-00-6			C16H30O	CC1CCCCCCCCCCCCC(=O)C1	ALHUZKCOMYUFRB-OAHLLOKOSA-N	No	6.2	238.23	0
7073234	Catharanthine			C21H24N2O2	CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	CMKFQVZJOWHHDV-LPLGYCIKSA-N	No	2.8	336.184	0
7098683	picrotoxinin			C15H16O6	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C	PIMZUZSSNYHVCU-KBLUICEQSA-N	No	0.5	292.095	0
7045801	ASP-PHE			C13H15N2O5-	C1=CC=C(C=C1)CC(C(=O)[O-])NC(=O)C(CC(=O)[O-])[NH3+]	YZQCXOFQZKCETR-UWVGGRQHSA-M	No	-1.1	279.098	-1
7083376	Isosteviol			C20H30O3	CC12CCC3C4(CCCC(C4CCC3(C1)CC2=O)(C)C(=O)O)C	KFVUFODCZDRVSS-KENNEREKSA-N	No	4.3	318.219	0
7015684	epsilon-(gamma-L-Glutamyl)-L-lysine			C11H21N3O5	C(CCNC(=O)CCC(C(=O)[O-])[NH3+])CC(C(=O)[O-])[NH3+]	JPKNLFVGUZRHOB-YUMQZZPRSA-N	No	-5	275.148	0
7052601	Cholesteryl acetate			C29H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	XUGISPSHIFXEHZ-FMRUUPONSA-N	No	9.1	428.365	0
7023051	UNII-Q11V8BMD49			C21H23FN2O4	CC(C(=O)CF)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2	ASXVEBPEZMSPHB-QAPCUYQASA-N	No	3.3	386.164	0
7060889	Sclareol			C20H36O2	CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C	XVULBTBTFGYVRC-CZKCSJLSSA-N	No	4.9	308.272	0
7167438	XGLUC, Sodium Salt			C14H14NO7-	C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)[O-])O)O)O	KUYNOZVWCFXSNE-BYNIDDHOSA-M	No	0.8	308.077	-1
7018754	BOC-GLU-OME			C11H19NO6	CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)OC	ZAYAFKXUQMTLPL-ZETCQYMHSA-N	No	0.7	261.121	0
7057884	D-homoserine lactone			C4H7NO2	C1COC(=O)C1N	QJPWUUJVYOJNMH-GSVOUGTGSA-N	No	-0.6	101.048	0
7057250	Sclareol oxide			C18H30O	CC1=CCC2C3(CCCC(C3CCC2(O1)C)(C)C)C	LAEIZWJAQRGPDA-CIRFHOKZSA-N	No	5.7	262.23	0
7010592	H-LYS-ALA-BETANA			C19H26N4O2	CC(C(=O)NC1=CC2=CC=CC=C2C=C1)NC(=O)C(CCCCN)N	MNETYPHAKOATDA-GUYCJALGSA-N	No	1.4	342.206	0
7093249	Sclareol			C20H36O2	CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C	XVULBTBTFGYVRC-GRLGQGAKSA-N	No	4.9	308.272	0
7010495	H-Hip-Lys-OH			C15H21N3O4	C1=CC=C(C=C1)C(=O)NCC(=O)NC(CCCCN)C(=O)O	LRCZLURYHGISRZ-LBPRGKRZSA-N	No	-2	307.153	0
7014897	14602-86-9			C11H19ClO2	CC1CCC(C(C1)OC(=O)Cl)C(C)C	KIUPCUCGVCGPPA-KXUCPTDWSA-N	No	4.7	218.107	0
7021825	Phe-ser			C12H16N2O4	C1=CC=C(C=C1)CC(C(=O)NC(CO)C(=O)[O-])[NH3+]	ROHDXJUFQVRDAV-UWVGGRQHSA-N	No	-3	252.111	0
7010624	H-Cys(Bzl)-AMC			C20H20N2O3S	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CSCC3=CC=CC=C3)N	WSBODWFAIQZWSU-KRWDZBQOSA-N	No	2.7	368.119	0
7067560	582-52-5			C12H20O6	CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C	KEJGAYKWRDILTF-JDDHQFAOSA-N	No	0	260.126	0
7918796	BENZYL ALPHA-D-GLUCOPYRANOSIDE			C13H18O6	C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O	GKHCBYYBLTXYEV-LBELIVKGSA-N	No	-0.7	270.11	0
7566572	ST50826355			C28H30O4	CC1=C(C=C(C(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C(C)C)O)C)C(C)C)O	POLMEVSSJQXXES-UHFFFAOYSA-N	No	6.8	430.214	0
7656034	Limacine			C37H40N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC	IIQSJHUEZBTSAT-FQLXRVMXSA-N	No	6.1	608.289	0
7568320	UNII-7Q618OJ6K9	C16817		C5H7NOS	C=CC1CNC(=S)O1	UZQVYLOFLQICCT-BYPYZUCNSA-N	No	1	129.025	0
7573800	Helicid			C13H16O7	C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O	OLZAGZCCJJBKNZ-UJPOAAIJSA-N	No	-0.9	284.09	0
8028309	3-methoxy-4-(3-morpholinopropoxy)aniline			C14H22N2O3	COC1=C(C=CC(=C1)N)OCCCN2CCOCC2	VPSYNNXMBVGYQK-UHFFFAOYSA-N	No	1.2	266.163	0
8444219	1-(3-ethylphenyl)-3-(pyridine-4-carbonylamino)thiourea			C15H16N4OS	CCC1=CC(=CC=C1)NC(=S)NNC(=O)C2=CC=NC=C2	FFDTWENDIOOSTR-UHFFFAOYSA-N	No	2.4	300.104	0
8718210	AC1PCUW2			C23H13NO4	C1=CC=C2C(=C1)C=C(O2)C(=O)NC3=CC4=C(C=C3)C(=O)C5=CC=CC=C5C4=O	CSYBZQQCMISNSI-UHFFFAOYSA-N	No	4.4	367.084	0
9890585	LY-510929			C26H25NO5S	CC1=C(N=C(O1)C2=CC=CS2)CCOC3=CC=C(C=C3)CC(C)(C(=O)O)OC4=CC=CC=C4	KWSPYUOBNIMILB-SANMLTNESA-N	No	5.8	463.145	0
9574713	ROXITHROMYCIN & SULPHADIAZINE			C51H86N6O17S	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	QAIBGOUUDAWNNS-JJHMPDTASA-N	Yes	NA	1086.577	0
9888239	CHEBI:95209			C6H8O6	C(C(C1C(C(=O)C(=O)O1)O)O)O	KRGQEOSDQHTZMX-IGCYCDGOSA-N	No	-1.5	176.032	0
9578006	(S)-Lansoprazole			C16H14F3N3O2S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F	MJIHNNLFOKEZEW-VWLOTQADSA-N	No	2.8	369.076	0
9920281	Protopanaxadiol			C30H52O3	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C	PYXFVCFISTUSOO-VUFVRDRTSA-N	No	7.2	460.392	0
9548715	Lupane			C30H52	CC(C)C1CCC2(C1C3CCC4C5(CCCC(C5CCC4(C3(CC2)C)C)(C)C)C)C	NKMDIWKRKQFYPH-VIUFNMEASA-N	No	11.5	412.407	0
9897771	enoxolone			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-AWOGJAJBSA-N	No	6.4	470.34	0
9883333	CHEMBL1907165			C13H22N4O3S	CN=C(C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C	SYNOVMDJYWJCON-UHFFFAOYSA-N	No	0.8	314.141	0
9996708	alpha-D-arabinofuranose			C5H10O5	C(C1C(C(C(O1)O)O)O)O	HMFHBZSHGGEWLO-MBMOQRBOSA-N	No	-2	150.053	0
9548699	kaurane			C20H34	CC1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C	IVZWRQBQDVHDNG-XWIHJEQYSA-N	No	7.7	274.266	0
9822404	3,7,12-Triketocholansaure			C24H34O5	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C	OHXPGWPVLFPUSM-MJJVKYPHSA-N	No	2.6	402.241	0
9830191	3spk			C31H33F3N2O5S	CCCC1(CC(=O)C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)CCC4=CC=CC=C4	MYXACKZCYFKMTE-JETRDCLMSA-N	No	6.7	602.206	0
9862958	UNII-ZP145530CI			C19H24N2O4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	BPZSYCZIITTYBL-BFUOFWGJSA-N	No	1.8	344.174	0
9907533	YM-53601 free base			C21H21FN2O	C1CN2CCC1C(=C(COC3=CC4=C(C=C3)C5=CC=CC=C5N4)F)C2	XNDCPFTULXRWQH-UHFFFAOYSA-N	No	3.5	336.164	0
9906892	CHEMBL321217			C19H17FO4S	CC1(C(=C(C(=O)O1)C2=CC(=CC=C2)F)C3=CC=C(C=C3)S(=O)(=O)C)C	NXERGIJHYVUXHM-UHFFFAOYSA-N	No	3	360.083	0
9802545	(R)-9-Hydroxy Risperidone			C23H27FN4O3	CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F	PMXMIIMHBWHSKN-LJQANCHMSA-N	No	2.2	426.207	0
9821250	195055-03-9			C22H32N6	CCCN(CCC)C1=CC(=NC2=C(C(=NN12)C)C3=CN=C(C=C3C)N(C)C)C	ANNRUWYFVIGKHA-UHFFFAOYSA-N	No	4.7	380.269	0
9880620	SCHEMBL10583556			C15H13N3O4S	CN1C(C(=O)C2=CC=CC=C2S1(=O)=O)C(=O)NC3=CC=CC=N3	MNSCVRXKDINXEY-UHFFFAOYSA-N	No	1	331.063	0
9887103	UNII-6GI3PY8LWJ			C19H28NO3+	C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C	ANGKOCUUWGHLCE-MJGOQNOKSA-N	No	3.1	318.207	1
9841972	UNII-42FZ27IZLV			C19H22ClNO4	CC(CC1=CC=C(C=C1)OCC(=O)O)NCC(C2=CC(=CC=C2)Cl)O	ZGGNJJJYUVRADP-ACJLOTCBSA-N	No	0.9	363.124	0
9816767	dilopetine			C13H19N3OS	CN1C(=CC=N1)C(C2=CC=CS2)OCCN(C)C	CIJATQMMNKXTJJ-UHFFFAOYSA-N	No	1.4	265.125	0
9952842	LDL-IN-3			C24H36O3Si	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)OC[Si](C)(C)C2=CC=C(C=C2)OC	PJKUTMONJXDZNR-UHFFFAOYSA-N	No	NA	400.243	0
9914270	SCHEMBL121447			C25H39N3O8	CC1(OCC(O1)COC(=O)CCC2=CC=C(C=C2)OCC(CNCCNC(=O)N3CCOCC3)O)C	WMDSZGFJQKSLLH-UHFFFAOYSA-N	No	0.1	509.274	0
9956069	SCHEMBL1961164			C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	OIUBYZLTFSLSBY-CXWQUDHASA-N	No	0.4	464.095	0
9920555	2-((3,5-Dihydroxyphenyl)amino)acetic acid			C8H9NO4	C1=C(C=C(C=C1O)O)NCC(=O)O	IFXDBKRFNXPGNO-UHFFFAOYSA-N	No	0.8	183.053	0
9918828	CHEMBL421362			C44H54N8O7	CC(C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)O	FHSGULRVYLHXFO-FFNFELIASA-N	No	3.4	806.412	0
9588020	L-Ifosfamide			C7H15Cl2N2O2P	C1CN(P(=O)(OC1)NCCCl)CCCl	HOMGKSMUEGBAAB-CQSZACIVSA-N	No	0.9	260.025	0
9896918	2-cyclopentyl-2-(4-(2-quinolylmethoxy)phenyl)acetic acid			C23H23NO3	C1CCC(C1)C(C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)C(=O)O	ZEYYDOLCHFETHQ-UHFFFAOYSA-N	No	5.4	361.168	0
9910902	SB-423562			C26H32N2O4	CC(C)(CC1CC2=CC=CC=C2C1)NCC(COC3=C(C=CC(=C3)CCC(=O)O)C#N)O	NJBFJCJKWWIKRD-HSZRJFAPSA-N	No	1.3	436.236	0
9836994	SCHEMBL117141			C6H14N4O3	C(CC(C(=O)O)NO)CN=C(N)N	WQFIAVZQVYASHZ-BYPYZUCNSA-N	No	-4.2	190.107	0
9938824	KF-24345			C31H38N6O5	CCOC1=C(C=C2C(=C1)C(=NC(=N2)N3CCOCC3)N4CCC(CC4)N5C(=O)C6=C(C=CC(=C6)C)N(C5=O)C)OCC	MXOWYPVUVPQDNZ-UHFFFAOYSA-N	No	4.3	574.29	0
9861403	clopidogrel carboxylic acid			C15H14ClNO2S	C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O	DCASRSISIKYPDD-AWEZNQCLSA-N	No	1.1	307.043	0
9819328	Phosphine oxide, [5-methyl-2-(1-methylethyl)cyclohexyl]diphenyl-			C22H29OP	CC1CCC(C(C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)C(C)C	BPCNGVCAHAIZEE-UHFFFAOYSA-N	No	6	340.196	0
9930560	220448-02-2			C21H19ClN4O2	CN1C2=C(C=CC(=C2)Cl)C3=C1C(=O)N(N=C3CC(=O)N(C)C)C4=CC=CC=C4	HJSQVJOROCIILI-UHFFFAOYSA-N	No	3.4	394.12	0
9829503	CHEMBL281124			C30H24FN5O6	COC(=O)C1=CC2=C(C=C1)OC(=N2)C(=O)C(CC3=CC=CC=C3)NC(=O)CN4C(=NC=C(C4=O)N)C5=CC=C(C=C5)F	YGRSMPVCBHOYMS-UHFFFAOYSA-N	No	3.5	569.171	0
9942610	SCHEMBL345311			C6H13N5O4	C(CC(C(=O)O)N[N+](=O)[O-])CN=C(N)N	WRLUODMOTSXWIP-BYPYZUCNSA-N	No	-0.7	219.097	0
9601092	10R-methyl-octadecanoic acid			C19H38O2	CCCCCCCCC(C)CCCCCCCCC(=O)O	BEOUGZFCUMNGOU-GOSISDBHSA-N	No	7.7	298.287	0
9574402	Rp-.alpha.-Borano-AZT-TP			C10H15BN5O12P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(O)OP(=O)(O)O	JXYQYBDHIWCXCR-XYIXNOQGSA-N	No	NA	501.002	-1
9842556	152814-89-6			C19H13N5O4	C1=CC(=CC(=C1)[N+](=O)[O-])N2C3=C(C=CC=N3)C(=O)N(C2=O)CC4=CC=NC=C4	YLHRMVRLIOIWTO-UHFFFAOYSA-N	No	1.9	375.097	0
9913088	L-873724			C23H26F3N3O3S	CC(C)CC(C(=O)NCC#N)NC(C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)C)C(F)(F)F	VYFDSJLOCIGIKP-SFTDATJTSA-N	No	4.2	481.165	0
9815446	SCHEMBL26299			C10H19NO2	CC1CC(CC1C)(CC(=O)O)CN	IUVMAUQEZFTTFB-UHFFFAOYSA-N	No	-1.3	185.142	0
9861306	132836-11-4			C20H19NO2	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=CC4=CC=CC=C43	YGCQFKVNIBDJFW-UHFFFAOYSA-N	No	3.9	305.142	0
9825034	CHEMBL2178574			C21H24Cl2N4O3	C1COC(CN1CC2=CC(=C(C=C2)Cl)Cl)CNC(=O)NCC3=CC=C(C=C3)C(=O)N	GPLUUMAKBFSDIE-QGZVFWFLSA-N	No	2.2	450.123	0
9988539	SCHEMBL72865			C20H38O7S	CCCCCCCCC(C(=O)O)C(CCCCCCCC)(C(=O)O)S(=O)(=O)O	IGCLDBADYZSULP-UHFFFAOYSA-N	No	6.2	422.234	0
9950895	SCHEMBL2137598			C14H25N3O6S	CCOC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)OCC)N	IYXATRBAHYMOQL-UHFFFAOYSA-N	No	-0.8	363.146	0
9547202	N-(pentacosanoyl)-sphing-4-enine		HMDB0004957	C43H85NO3	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	QHPYSHVSWAOLHS-PVNBSDFKSA-N	No	17.7	663.653	0
9831636	Jaspamide	C16883		C36H45BrN4O6	CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C	GQWYWHOHRVVHAP-DHKPLNAMSA-N	No	5.6	708.252	0
9937619	PD 184161			C17H13BrClF2IN2O2	C1CC1CONC(=O)C2=CC(=C(C(=C2NC3=C(C=C(C=C3)I)Cl)F)F)Br	VJNZMSLGVUSPCF-UHFFFAOYSA-N	No	6.3	555.886	0
9577091	D-methionine (S)-S-oxide			C5H11NO3S	CS(=O)CCC(C(=O)O)N	QEFRNWWLZKMPFJ-KNODYTOMSA-N	No	-4.1	165.046	0
9949865	NA			C18H19N3O4	CC(=O)NCC1CN(C(=O)O1)C2=CC3=C(C=C2)N4C=CC=C4COC3	QXXKVYNZPDIMSW-INIZCTEOSA-N	No	0.5	341.138	0
9926215	SCHEMBL2913073			C16H15N3O3	CC1=CC=C(C2=C(C3=CC=CC=C3N=C12)NCCO)[N+](=O)[O-]	HTYYUAULNMXRJR-UHFFFAOYSA-N	No	3	297.111	0
9898971	acetoacetin			C7H12O5	CC(=O)CC(=O)OCC(CO)O	BJXWCJCOADTGSW-UHFFFAOYSA-N	No	-1.1	176.068	0
9812715	Vibativ	D06057		C80H107Cl3N11O27P	CCCCCCCCCCNCCNC1(CC(OC(C1O)C)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)C.Cl	GSSIWSIRBWAZHG-ACOPVEIWSA-N	Yes	NA	1789.614	0
9799188	tCFA15			C24H44O2	CC1=C(C(CCC1=O)(C)C)CCCCCCCCCCCCCCCO	FGMAOXGOTRUOKJ-UHFFFAOYSA-N	No	7.9	364.334	0
9548680	formic anhydride			C2H2O3	C(=O)OC=O	VGGRCVDNFAQIKO-UHFFFAOYSA-N	No	-0.1	74	0
9858940	SB-505124			C20H21N3O2	CC1=CC=CC(=N1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4	WGZOTBUYUFBEPZ-UHFFFAOYSA-N	No	4.3	335.163	0
9819600	Gibberellin GA3			C19H22O6	CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O	IXORZMNAPKEEDV-SNTJWBGVSA-N	No	0.2	346.142	0
9547213	AC1L3RQE			C31H52O	CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	BDHQMRXFDYJGII-PDJDWEBQSA-N	No	10.3	440.402	0
9863636	UNII-1QUW88X868			C19H22FN3O3	CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)C)F	AIJTTZAVMXIJGM-JTQLQIEISA-N	No	-0.2	359.165	0
9947067	SCHEMBL139173			C20H14N2O5	C1=CC2=C(C=C1O)OC3=C(C24C5=C(C(=C(C=C5)N)N)C(=O)O4)C=CC(=C3)O	LPVRTLOUIWNQCQ-UHFFFAOYSA-N	No	2.6	362.09	0
9920509	NA			C6H8O6	C(C(C1C(C(=O)C(=O)O1)O)O)O	KRGQEOSDQHTZMX-HMXNDSEGSA-N	No	-1.5	176.032	0
9971221	N-[2-(3,5-Dioxopiperazino)propyl]-N-(2-amino-2-oxoethyl)glycine			C11H18N4O5	CC(CN(CC(=O)N)CC(=O)O)N1CC(=O)NC(=O)C1	NMKSQOBSNDOTQH-UHFFFAOYSA-N	No	-4.1	286.128	0
9954278	SCHEMBL1656029			C19H23Cl2N3O4	CC(C)CC(C(=O)O)NC(CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O	NTCCRGGIJNDEAB-UHFFFAOYSA-N	No	1.4	427.107	0
9807789	Fluticasone propimonate			C28H35F3O6S	CCC(=O)OC1CC2(C(CC(C2(C(=O)SCF)OC(=O)CC)C)C3C1(C4(C=CC(=O)C=C4C(C3)F)C)F)C	DNKGSXWUGWCMDL-HFYPQKGZSA-N	No	5	556.211	0
9927768	CHEBI:91590			C13H11N3O4S2	CN1C(C(=O)C2=C(S1(=O)=O)C=CS2)C(=O)NC3=CC=CC=N3	OTGJPAOGHQFBMI-UHFFFAOYSA-N	No	1	337.019	0
9894028	ME-3229			C28H36N2O8S	CCCCOC(=O)COC1=C(C=C(C=C1)C(=O)CNC(=O)C2=CC3=C(S2)CCNC3)OCC(=O)OCCCC	XGWXSBOXSZHECF-UHFFFAOYSA-N	No	4.3	560.219	0
9986712	SCHEMBL5475863			C14H12Cl4N2O2	C1=C(C=C(C(=C1Cl)C(C(C2=C(C=C(C=C2Cl)O)Cl)N)N)Cl)O	QFAANAZLFLSJEV-OKILXGFUSA-N	No	3.2	381.962	0
9823110	24-Ethylcholesterol			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	KZJWDPNRJALLNS-OAIXMFQVSA-N	No	9.3	414.386	0
9799888	Talarozole	D09385		C21H23N5S	CCC(CC)C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4	SNFYYXUGUBUECJ-UHFFFAOYSA-N	No	6	377.167	0
9804719	H-ASP-ALA-HIS-LYS-OH			C19H31N7O7	CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)N	LNDPHUOSLCCHHY-PYJNHQTQSA-N	No	-7.4	469.228	0
9928422	SCHEMBL159414			C16H16O9	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	ARQXEQLMMNGFDU-AKFOCJAPSA-N	No	-0.5	352.079	0
9878113	SCHEMBL291424			C9H13N3O3S	C1C(C(OC1N2C=CC(=NC2=O)N)CO)S	FYFSTKQXVINVRW-ONHAXZMJSA-N	No	-1	243.068	0
9983962	CHEMBL54331			C24H38N2+2	CC1=C[N+](=CC=C1)CCCCCCCCCCCC[N+]2=CC=CC(=C2)C	CCQHPDHXIMQHDZ-UHFFFAOYSA-N	No	7	354.303	2
9799942	CHEMBL359618			C18H22N2O3S2	CS(=O)(=O)C1=CC=C(C=C1)C(CC2CCCC2)C(=O)NC3=NC=CS3	NEQSWPCDHDQINX-UHFFFAOYSA-N	No	3.9	378.107	0
9544006	1,2-diheptadecanoyl-3-(9Z-heptadecenoyl)-sn-glycerol			C54H102O6	CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC	OZAXLAGNPZMZAD-BOEMPQCLSA-N	No	22.6	846.768	0
9908991	RS 79948 hydrochloride			C19H29ClN2O3S	CCS(=O)(=O)N1CCCC2C1CC3C4=C(CCN3C2)C=C(C=C4)OC.Cl	DZTZUOBWDBPPJQ-BQBHMPFISA-N	Yes	NA	400.159	0
9567716	[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[difluoro-[hydroxy(methoxy)phosphoryl]methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide			C12H17BF2N5O11P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)(F)P(=O)(O)OC)O	KZJKXWYOFHOTAQ-LNQYISJTSA-N	No	NA	549.02	-1
9918280	CHEMBL372080			C36H56N3O4S+	CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC=C(C=C3)OCCCC[N+]45CCN(CC4)CC5)CCCC	SFAVZTHAIYYBKR-VSJLXWSYSA-N	No	6.5	626.399	1
9961017	Naloxone mixture with oxycodone			C37H42N2O8	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	ACSGYQDUMAPFHC-ONHRPZMOSA-N	Yes	NA	642.294	0
9847853	Protopanaxatriol			C30H52O4	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C	SHCBCKBYTHZQGZ-DLHMIPLTSA-N	No	5.9	476.387	0
9963135	124199-90-2			C49H69N13O9	CCNC(=O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)N	JVMRDYNGJCBNPA-BZFHMXIJSA-N	No	1.4	983.534	0
9579578	Esomeprazole			C17H19N3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC	SUBDBMMJDZJVOS-XMMPIXPASA-N	No	2.2	345.115	0
9904258	CHEMBL315644			C17H16N2O3	CC(=O)OC1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N	QIALRBLEEWJACW-UHFFFAOYSA-N	No	2	296.116	0
9852277	SCHEMBL8028409			C30H33F2N5O4S	CC(=O)NC1=C(C=CC=C1S(=O)(=O)NC(CCCC2=NC=C(C=C2)N)C(=O)N3CCC(=C(F)F)CC3)C4=CC=CC=C4	CZDGBCPZABMRBF-UHFFFAOYSA-N	No	3.6	597.222	0
9869105	Trelanserin			C24H24FN5O2S	C1CN(CCN1CCC2=CC(=O)N(C3=C2C=CC(=C3)F)CC(=O)N)C4=NC=CC5=C4C=CS5	JDLYOFUDIKMYBL-UHFFFAOYSA-N	No	2.3	465.163	0
9821702	(R)-Xanthoanthrafil			C19H23N3O6	CC(CO)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NCC2=CC(=C(C=C2)OC)OC	ZISFCTXLAXIEMV-GFCCVEGCSA-N	No	2.7	389.159	0
9707315	CHEMBL574097			C19H23N3O2	CCCCCCOC1=CC=C(C=C1)C=NNC(=O)C2=CC=NC=C2	LDDKTDFDISMJLP-RCCKNPSSSA-N	No	4.1	325.179	0
9817980	SCHEMBL5898945			C20H19NO2	C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC4=CC=CC=C4C=C3	WTHURCRQFHKJKU-UHFFFAOYSA-N	No	3.9	305.142	0
9864020	S-2E			C22H25NO4	CC(C)(C)C1=CC=C(C=C1)N2CC(CC2=O)COC3=CC=C(C=C3)C(=O)O	YZADMDZNVOBYGR-HNNXBMFYSA-N	No	4.1	367.178	0
9900447	CHEMBL153723			C13H21N3S2	CCCCSC1=NSN=C1C2CN3CCCC2C3	CZKNQABKYRAKQE-UHFFFAOYSA-N	No	3.1	283.118	0
9543442	alpha-amanitin	C08438		C39H54N10O14S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	CIORWBWIBBPXCG-SXZCQOKQSA-N	No	-4.4	918.354	0
9960389	UNII-PEZ79BV72X			C31H39ClN2O8	CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC)CO	HDGUKVZPMPJBFK-LEAFIULHSA-N	No	3.2	602.239	0
9799487	SCHEMBL1019630			C11H15N3O5S2	CC1=CC(=C(C=C1C(=O)N=C(N)N)S(=O)(=O)C)S(=O)(=O)C	GROMEQPXDKRRIE-UHFFFAOYSA-N	No	-0.3	333.045	0
9839644	RO1138452			C19H23N3O	CC(C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)NC3=NCCN3	GYYRMJMXXLJZAB-UHFFFAOYSA-N	No	3.6	309.184	0
9893892	SCHEMBL2360660			C35H58N2O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCCCCN=C=O)C)C	HPUQURIUNLWXHO-SJTWHRLHSA-N	No	11.1	554.445	0
9567711	[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[dichloro(phosphono)methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide			C11H15BCl2N5O11P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(P(=O)(O)O)(Cl)Cl)O	WLNACZUUSLTKBE-CBZOHTKOSA-N	No	NA	566.945	-1
9851104	CYCLORGDFV			C26H38N8O7	CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N	YYQUWEHEBOMRPH-NYUBLWNDSA-N	No	-1.2	574.286	0
9847968	KAT-681 free acid			C24H22FNO6	CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C3=CC=C(C=C3)F)O)C)NC(=O)CC(=O)O	GHKUCWZCPWQVQJ-UHFFFAOYSA-N	No	4.7	439.143	0
9870163	SCHEMBL6422506			C21H28N4O2	C1CC2=C(NC1)N=C(C=C2)CCCCCCC(CC(=O)O)C3=CN=CN=C3	DMDDFJFCCZFCKL-UHFFFAOYSA-N	No	3.9	368.221	0
9874191	K-7174			C33H48N2O6	COC1=CC(=CC(=C1OC)OC)C=CCCCN2CCCN(CC2)CCCC=CC3=CC(=C(C(=C3)OC)OC)OC	JXXCDAKRSXICGM-AOEKMSOUSA-N	No	6.2	568.351	0
9840150	CHEMBL214742			C20H22N2O2	CN1C(=C(C2=C(C1=O)C=CC(=C2)OC)C3=CC=CC=C3)CN(C)C	LLVZWOQXOBNOLZ-UHFFFAOYSA-N	No	2.5	322.168	0
9807770	SCHEMBL7013728			C27H33N5O4S2	CCC1=CN=C(S1)SCC2=NC(=CC(=C2)N3CCOCC3)NCC4=CC(=CC(=C4)OC)NC(=O)OCC=C	JNFARUXJNLDBCZ-UHFFFAOYSA-N	No	4.8	555.197	0
9892473	ER-34122			C27H26ClN3O5	COC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)OC)C(C4=CC(=C(C=C4)Cl)C(=O)N)(OC)OC	USJVSASRKOHVHQ-UHFFFAOYSA-N	No	4.2	507.156	0
9811290	UNII-497U7679T0			C21H21ClF2N4O4	C1CN(C1C(=O)NCC2=CC=C(C=C2)C(=N)N)C(=O)C(C3=CC(=CC(=C3)Cl)OC(F)F)O	QTUUCFVBSVJGOH-DLBZAZTESA-N	No	2.3	466.122	0
9824187	SCHEMBL6636402			C22H19N5O3S	CC1=C(N=CC=C1)C2=NC(=C3C(=C2)C=CC=N3)NS(=O)(=O)C4=CC=C(C=C4)NC(=O)C	JQEFEHBLXUVNIM-UHFFFAOYSA-N	No	2.1	433.121	0
9847115	SCHEMBL612431			C23H27NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O	GNJCUHZOSOYIEC-FJUCOFCUSA-N	No	-2.9	461.169	0
9834298	(R)-dihydrolipoic acid			C8H16O2S2	C(CCC(=O)O)CC(CCS)S	IZFHEQBZOYJLPK-SSDOTTSWSA-N	No	1.8	208.059	0
9828909	SCHEMBL5106853			C27H36N4O2	CC1=C2CCC(CC2=C(C=C1)N3CCN(CC3)C)NC(=O)C4=CC=C(C=C4)N5CCOCC5	IHDRUIHIJWCTIY-UHFFFAOYSA-N	No	3.7	448.284	0
9869934	JNJ-10397049			C19H20Br2N2O3	CC1(OCC(C(O1)C2=CC=CC=C2)NC(=O)NC3=C(C=C(C=C3)Br)Br)C	RBKIJGLHFFQHBE-IRXDYDNUSA-N	No	4.1	483.982	0
9548889	Nedaplatin			C2H10N2O3Pt+2	C(C(=O)O)O.N.N.[Pt+2]	NOSYGQGJJZNNMA-UHFFFAOYSA-N	Yes	NA	305.034	2
9904281	Anagrelide impurity 5		HMDB0060712	C8H7Cl2N3	C1C2=C(C=CC(=C2Cl)Cl)NC(=N1)N	VBKOTIVQMCTTAQ-UHFFFAOYSA-N	No	1.4	215.002	0
9830670	352276-92-7			C30H32ClN3O8S	CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O	NJXZWIIMWNEOGJ-SKOIZEAASA-N	No	3.4	629.16	0
9870655	(R)-Fexofenadine			C32H39NO4	CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O	RWTNPBWLLIMQHL-GDLZYMKVSA-N	No	3	501.288	0
9816723	142761-12-4			C16H25NO2	CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O	KYYIDSXMWOZKMP-OAHLLOKOSA-N	No	2.6	263.189	0
9812937	dl-difluoromethylornithine			C6H12F2N2O2	C(CC(C(=O)O)NC(F)F)CN	LDLGBNXSBZFATB-BYPYZUCNSA-N	No	-2.1	182.087	0
9802369	CHEMBL45422			C21H25ClF2N4O	CC1=C(N=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F)NC	QILKJZOYDVAGPZ-UHFFFAOYSA-N	No	3.5	422.168	0
9920806	SCHEMBL570360			C9H10ClNO3	C1=CC(=CC=C1CC(C(=O)O)NCl)O	HKDIYFPRGVYHOI-QMMMGPOBSA-N	No	-1	215.035	0
9642079	CHEMBL575415			C13H10IN3O	C1=CC(=CC=C1C=NNC(=O)C2=CC=NC=C2)I	WWNORRWSKRJLKU-CXUHLZMHSA-N	No	2.1	350.987	0
9899144	isoleucyl-thiazolidine			C9H18N2OS	CCC(C)C(C(=O)C1NCCS1)N	ARNUPLMOASAEAN-ASLNEKEESA-N	No	0.9	202.114	0
9881256	SCHEMBL7432085			C11H12N2S	CC1=C(SC=N1)C(C2=CC=CC=C2)N	VDKZCTMYVCPCSU-UHFFFAOYSA-N	No	1.9	204.072	0
9906942	Varenicline tartrate	D06282		C17H19N3O6	C1C2CNCC1C3=CC4=NC=CN=C4C=C23.C(C(C(=O)O)O)(C(=O)O)O	TWYFGYXQSYOKLK-LREBCSMRSA-N	Yes	NA	361.127	0
9833967	SCHEMBL23224			C6H15NO2	CC(C)(NC(C)(C)O)O	YFMRYKUIKVHBCZ-UHFFFAOYSA-N	No	-0.1	133.11	0
9970357	Facinicline			C15H18N4O	C1CN2CCC1C(C2)NC(=O)C3=NNC4=CC=CC=C43	TXCYUSKWBHUVEP-CYBMUJFWSA-N	No	1.8	270.148	0
9957278	AG 045572			C30H37NO5	CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)CC3=CC=C(O3)C(=O)NC4=C(C=C(C=C4OC)OC)OC	IPEMCIBPDYCJLO-UHFFFAOYSA-N	No	7.5	491.267	0
9871153	CHEMBL537002			C18H22Cl2N2O	CCCN(CCC1=CC(=C(C=C1)Cl)Cl)CC(C2=CN=CC=C2)O	SDOVHKUEMQAISV-UHFFFAOYSA-N	No	4.1	352.111	0
9864021	SCHEMBL6036880			C22H25NO4	CC(C)(C)C1=CC=C(C=C1)N2CC(CC2=O)COC3=CC=C(C=C3)C(=O)O	YZADMDZNVOBYGR-UHFFFAOYSA-N	No	4.1	367.178	0
9879878	2,2-dibutyldecanedioic Acid			C18H34O4	CCCCC(CCCC)(CCCCCCCC(=O)O)C(=O)O	KDMAKCTXYYDWPM-UHFFFAOYSA-N	No	5.9	314.246	0
9927971	200801-70-3			C22H31NO2	CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C	DUXZAXCGJSBGDW-UHFFFAOYSA-N	No	4.4	341.235	0
9544052	TG 51:4			C54H96O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCC	IIRQXNVLAXQEKB-KBEZCZBDSA-N	No	20.1	840.721	0
9961490	SCHEMBL6834012			C40H46N4O6	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CC3CCCCC3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46	IKNOZZKXIDSTRN-UHFFFAOYSA-N	No	6.5	678.342	0
9849987	UNII-F82DX7PS1O			C23H24N4O3S	CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(C=C2)NC(=C3)C4=CC5=CC=CC=C5NC4=O	DQTZAGOTEJHIKN-UHFFFAOYSA-N	No	2	436.157	0
9809743	N-[2-(6-Chloro-5-methoxy-1H-indol-3-yl)propyl]acetamide			C14H17ClN2O2	CC(CNC(=O)C)C1=CNC2=CC(=C(C=C21)OC)Cl	RKHCTAKUYDTFHE-UHFFFAOYSA-N	No	2.6	280.098	0
9976842	SR 11302			C26H32O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C2=CC=C(C=C2)C	RQANARBNMTXCDM-DKOHIBGUSA-N	No	7.9	376.24	0
9888472	SCHEMBL134507			C12H23O14P	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COP(=O)(O)O)O)O)O)O	KDWJSKVQQPOWRR-UGDNZRGBSA-N	No	-5.3	422.083	0
9826528	391210-10-9			C16H14F3IN2O4	C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOCC(CO)O	SUDAHWBOROXANE-SECBINFHSA-N	No	3	481.995	0
9948049	(R)-Sila-Venlafaxine			C16H27NO2Si	CN(C)CC(C1=CC=C(C=C1)OC)[Si]2(CCCCC2)O	KIXBFSFRCBHKLN-INIZCTEOSA-N	No	NA	293.181	0
9891946	L-796449			C28H27ClO4S	CCCC1=C(C=CC2=C1OC=C2C3=CC=CC=C3)OCCCSC4=C(C=C(C=C4)CC(=O)O)Cl	KAPDPGZDHUCILF-UHFFFAOYSA-N	No	7.9	494.132	0
9905043	SCHEMBL3874062			C14H15N5O2S	C1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)SCCO)N)NC2=O	DAEPUGZARTVXAL-UHFFFAOYSA-N	No	0.7	317.095	0
9647248	AKOS003854066			C13H17N3O	C1CCC(CC1)C=NNC(=O)C2=CC=NC=C2	ZKIZGGOMWJMHGK-XNTDXEJSSA-N	No	2.2	231.137	0
9900246	19-Nor-5-androstenediol		HMDB0004590	C18H28O2	CC12CCC3C4CCC(CC4=CCC3C1CCC2O)O	VVUQRXPUVKXAIO-XFUVECHXSA-N	No	2.8	276.209	0
9840076	AG14361			C19H20N4O	CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O	SEKJSSBJKFLZIT-UHFFFAOYSA-N	No	1.9	320.164	0
9801743	CHEMBL366977			C18H16Cl2N4O	C1=CC(=CC=C1CC2=CN=CN2)CNC(=O)NC3=CC(=CC(=C3)Cl)Cl	CXNCQFJNXQAFND-UHFFFAOYSA-N	No	3.8	374.07	0
9885411	CHEMBL2113443			C16H24N6O4	CNC1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2NC4CCCC4	ARVGZMRDUMAGBG-SDBHATRESA-N	No	0.3	364.186	0
9888075	SR 59230A			C23H29NO6	CCC1=CC=CC=C1OCC(CNC2CCCC3=CC=CC=C23)O.C(=O)(C(=O)O)O	XTBQNQMNFXNGLR-MKSBGGEFSA-N	Yes	NA	415.199	0
9935197	CHEMBL23296			C22H21ClF3NO4S	CCCC1=C(C=CC2=C1ON=C2C(F)(F)F)OCCCSC3=C(C=C(C=C3)CC(=O)O)Cl	TZBRFAASYWFUGK-UHFFFAOYSA-N	No	6.6	487.083	0
9841240	CHEMBL253597			C21H20N2O3	CC(=O)N(CC1=CC=CC=C1OC)C2=C(C=CN=C2)OC3=CC=CC=C3	DHZBNHMEIOBPAE-UHFFFAOYSA-N	No	3.2	348.147	0
9575043	Levofloxacin & Roxithromycin			C59H96FN5O19	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	KVRODWJFVVQEQF-KVEXKOJRSA-N	Yes	NA	1197.668	0
9942324	SCHEMBL662210			C9H16N2O2	CC(C)N(C(=O)C)C(=O)NCC=C	JQZOGNFCXFRFRL-UHFFFAOYSA-N	No	1.3	184.121	0
9825919	SCHEMBL3991771			C26H32FN3O4	COC1=C(C=C2CN(CCC2=C1)C(=O)C3CCCN(C3)CCNC(=O)C4=CC=C(C=C4)F)OC	MWLKUSHZNSYRKK-UHFFFAOYSA-N	No	2.8	469.238	0
9862688	SN-28049			C19H22N4O2	CC1=CC=CC2=CC3=C(C(=CN(C3=O)C)C(=O)NCCN(C)C)N=C12	CSMRPIFORJZYCJ-UHFFFAOYSA-N	No	1.2	338.174	0
9544835	1-octadecanoyl-2-eicosanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol			C61H110O6	CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC	CCKRHDUCFMOBKX-AAINFQTBSA-N	No	24.4	938.83	0
9816569	lauryl sarcosinate			C15H31NO2	CCCCCCCCCCCCOC(=O)CNC	TXNJAVCZNMSELK-UHFFFAOYSA-N	No	5.2	257.235	0
9613785	Isonicotinoylhydrazone of 3,3,5-trimethylcyclohexanone			C15H21N3O	CC1CC(=NNC(=O)C2=CC=NC=C2)CC(C1)(C)C	HVGFMKCAVPPMJU-GHRIWEEISA-N	No	2.6	259.168	0
9844020	CHEMBL7075			C20H23N3O2S2	CC1(CC(SC2=C1C=C(C=C2)NC(=S)NC3=CC=C(C=C3)[N+](=O)[O-])(C)C)C	FWWKIYPMUZVMQG-UHFFFAOYSA-N	No	5.3	401.123	0
9837769	144371-00-6			C8H10FN3O3S	C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F	XQSPYNMVSIKCOC-UHFFFAOYSA-N	No	-0.6	247.043	0
9914951	Peliglitazar racemate			C30H30N2O7	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C(C)N(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC	CUADMYMMZWFUCY-UHFFFAOYSA-N	No	5.6	530.205	0
9935276	SCHEMBL134854			C25H23N5O2S2	C1C(N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5	OLCWFLWEHWLBTO-UHFFFAOYSA-N	No	3.9	489.129	0
9567713	[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[fluoro(phosphono)methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide			C11H16BFN5O11P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)P(=O)(O)O)O	NMIXXVAQLNVRSV-SCMFHPAGSA-N	No	NA	517.014	-1
9823724	KR-31378			C22H27N5O4	CC1(C(C(C2=C(O1)C=CC(=C2)N)NC(=NCC3=CC=CC=C3)NC#N)O)C(OC)OC	OZHUPJHJQIEDFA-DXIQSLLYSA-N	No	1.8	425.206	0
9834332	SCHEMBL564055			C11H20N2O2	CCCC1CC(=O)N(C1)C(CC)C(=O)N	MSYKRHVOOPPJKU-UHFFFAOYSA-N	No	1	212.152	0
9838239	CHEMBL224728			C17H17NO2	C1CC2=C(C=CC(=C2)O)C(=O)C1CC3=CC=C(C=C3)N	CDQDFCLUTLXRJB-UHFFFAOYSA-N	No	3	267.126	0
9832750	Doramectin			C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-YDBLARSUSA-N	No	4.5	898.508	0
9795276	1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane			C11H11Cl2N	C1C2C1(CNC2)C3=CC(=C(C=C3)Cl)Cl	BSMNRYCSBFHEMQ-UHFFFAOYSA-N	No	3	227.027	0
9567709	[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide			C11H15BF2N5O11P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)(F)P(=O)(O)O)O	QVZCFFIGFQKVRX-CBZOHTKOSA-N	No	NA	535.004	-1
9818306	Femring	D04061		C20H26O3	CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4O)C	FHXBMXJMKMWVRG-SLHNCBLASA-N	No	2.8	314.188	0
9925771	2-tert-butyl-5-(4-tert-butylphenyl)phenol			C20H26O	CC(C)(C)C1=CC=C(C=C1)C2=CC(=C(C=C2)C(C)(C)C)O	FBCGBDZHXBWISP-UHFFFAOYSA-N	No	6.5	282.198	0
9798547	720690-73-3			C21H25N3O2	CNC(=O)C1=CN=C(C=C1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2	WROHEWWOCPRMIA-UHFFFAOYSA-N	No	3.2	351.195	0
9924977	SCHEMBL359679			C21H42O4	CCCCCCCCCCCCCCCCC(CC(CO)O)C(=O)O	YUORFOKCGHOEIV-UHFFFAOYSA-N	No	7.3	358.308	0
9544081	1-(9Z-heptadecenoyl)-2,3-dioctadecanoyl-sn-glycerol			C56H106O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	WWJIBIGWKGFVAQ-JNSYTQKUSA-N	No	23.7	874.799	0
9829043	Cys-Asn-Gly-Arg-Cys			C18H33N9O7S2	C(CC(C(=O)NC(CS)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CS)N)CN=C(N)N	FAJGGNZKSGZSLY-NAKRPEOUSA-N	No	-7.3	551.194	0
9937484	Sucrose, 1-myristate			C26H48O12	CCCCCCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	UEYVMVXJVDAGBB-ZHBLIPIOSA-N	No	2.6	552.315	0
9996340	4-Thio-dUMP			C9H13N2O7PS	C1C(C(OC1N2C=CC(=S)NC2=O)COP(=O)(O)O)O	TZCXMOYDOSCPGG-SHYZEUOFSA-N	No	-2.7	324.018	0
9544183	1-(9Z-heptadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol			C56H98O6	CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	QHYAATSKYBYSLG-BXDFBOBBSA-N	No	20.5	866.736	0
9922062	UNII-43028ZJ4Z2			C19H30O2	CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C	QADHLRWLCPCEKT-KYQPOWKGSA-N	No	3.5	290.225	0
9567712	[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[dichloro(phosphono)methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide			C11H15BCl2N5O11P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(P(=O)(O)O)(Cl)Cl)O	WLNACZUUSLTKBE-AXZJAKSLSA-N	No	NA	566.945	-1
9945780	NA			C12H18O11	C(C1C(C(C(C(O1)OC2C(=O)C(OC2=O)C(CO)O)O)O)O)O	LSMAUOJGZPNABT-BDOJYWHESA-N	No	-3	338.085	0
9815643	Thiazole, 2-(1,3-benzodioxol-5-yl)-			C10H7NO2S	C1OC2=C(O1)C=C(C=C2)C3=NC=CS3	VGRVWWKPZYSJTF-UHFFFAOYSA-N	No	2.4	205.02	0
9943589	SCHEMBL424332			C17H17N2O2+	CC(=O)[N+](C)(C)C1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32	JUBATZWOOUQYHU-UHFFFAOYSA-O	No	2.2	281.129	1
9574712	Roxithromycin & Pyrimethamine			C53H89ClN6O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	MPGMGVOSFOXLDH-JJHMPDTASA-N	Yes	NA	1084.607	0
9834293	Azulenesulfonic acid			C10H8O3S	C1=CC=C2C=CC(=C2C=C1)S(=O)(=O)O	KKEMWYNNTBRYMR-UHFFFAOYSA-N	No	1.7	208.019	0
9580235	N'-(2,3-dichlorobenzylidene)isonicotinohydrazide			C13H9Cl2N3O	C1=CC(=C(C(=C1)Cl)Cl)C=NNC(=O)C2=CC=NC=C2	AGRMOOGEPJRTKY-CAOOACKPSA-N	No	3	293.012	0
9812199	UNII-2CC5A630BP			C48H82N14O13S2	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(C)N	GTORPNRZTBKYJB-AIEIIIEWSA-N	No	-4.8	1126.563	0
9936190	CHEMBL77076			C24H26ClN7O4	CC(C)NC1=NC(=C(N(C1=O)CC(=O)NCC2=CC=C(C=C2)C(=N)N)C3=CC(=CC(=C3)N)C(=O)O)Cl	XDNNQWBDYFHHSY-UHFFFAOYSA-N	No	1.2	511.173	0
9802841	SCH-351591			C17H10Cl2F3N3O3	COC1=C2C(=C(C=C1)C(=O)N=C3C(=CN(C=C3Cl)O)Cl)C=CC(=N2)C(F)(F)F	NPGREARFJMFTDF-UHFFFAOYSA-N	No	4.3	431.005	0
9845566	SR-13668			C25H22N2O5	CCOC(=O)C1=CC2=C(C=C1)NC3=C(C4=C(C=C23)C5=C(N4)C=CC(=C5)C(=O)OCC)OC	BMTPVPNVQOYGAP-UHFFFAOYSA-N	No	5.3	430.153	0
9827968	GSK256066			C27H26N4O5S	CC1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC(=C3)C(=O)N(C)C)C(=C(C=N2)C(=O)N)NC4=CC(=CC=C4)OC	JFHROPTYMMSOLG-UHFFFAOYSA-N	No	3.8	518.162	0
9930235	CHEMBL523475			C21H25ClN2O3	CC(C)(CC1=CC=C(C=C1)OC)NCC(COC2=C(C(=CC=C2)Cl)C#N)O	MVYOBBWPCHPRSG-UHFFFAOYSA-N	No	3.7	388.155	0
9544126	1-(9Z-heptadecenoyl)-2,3-di-(9Z-octadecenoyl)-sn-glycerol			C56H102O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	ZNQBEJJYVJSZLM-LEDQTTRKSA-N	No	21.9	870.768	0
9564211	BAS 00427645			C20H16N6O2	C1=CC(=CC=C1C=NNC(=O)C2=CC=NC=C2)C=NNC(=O)C3=CC=NC=C3	JNYQEQUWGHEYNJ-RNIAWFEPSA-N	No	1.6	372.133	0
9912572	SCHEMBL308083			C10H16N2O6S2	CC(=O)NC(CSSCC(C(=O)O)NC(=O)C)C(=O)O	YTPQSLLEROSACP-JAMMHHFISA-N	No	-0.4	324.045	0
9543993	1,2-di-(9Z-hexadecenoyl)-3-heptadecanoyl-sn-glycerol			C52H96O6	CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC	QZYSUBAQYSVFNX-PSMULLBHSA-N	No	20.6	816.721	0
9883980	CHEMBL161781			C22H22N2O	CC1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N	KFHYZKCRXNRKRC-UHFFFAOYSA-N	No	4.9	330.173	0
9797017	GW274150			C8H17N3O2S	CC(=NCCSCCC(C(=O)O)N)N	MOLOJNHYNHBPCW-ZETCQYMHSA-N	No	-3.3	219.104	0
9911647	4-Hydroxyvalsartan		HMDB0013848	C24H29N5O4	CC(C)C(C(=O)O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(=O)CCC(C)O	ICSQZMPILLPFKC-XLDIYJRPSA-N	No	3.1	451.222	0
9955293	17beta-Estradiol 17beta-D-glucuronide			C24H32O8	CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	MTKNDAQYHASLID-BFXFFQJBSA-N	No	2.7	448.21	0
9929425	BCTC			C20H25ClN4O	CC(C)(C)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=C(C=CC=N3)Cl	ROGUAPYLUCHQGK-UHFFFAOYSA-N	No	4.3	372.172	0
9543988	1,2-dihexadecanoyl-3-heptadecanoyl-sn-glycerol		HMDB0106356	C52H100O6	CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	TTWJTJMWHOYBPQ-ANFMRNGASA-N	No	22.5	820.752	0
9865007	Cholesta-5-ene-16beta-ol			C27H46O	CC(C)CCCC(C)C1C(CC2C1(CCC3C2CC=C4C3(CCCC4)C)C)O	AVSUZPHYASKNQF-BDIGDFHSSA-N	No	8.7	386.355	0
9881718	CHEMBL443304			C12H12F3N	C1C2CNCC1C3=C2C=CC(=C3)C(F)(F)F	RNOBTWYQAWEZHH-UHFFFAOYSA-N	No	2.4	227.092	0
9544152	1-(9Z,12Z-heptadecadienoyl)-2,3-di-(9Z-octadecenoyl)-sn-glycerol			C56H100O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	BMSDHYZLQWTKSQ-LSJAAEOESA-N	No	21.2	868.752	0
9579881	N'-(2,6-dichlorobenzylidene)isonicotinohydrazide			C13H9Cl2N3O	C1=CC(=C(C(=C1)Cl)C=NNC(=O)C2=CC=NC=C2)Cl	NQDCEUYXBZPLKU-CAOOACKPSA-N	No	3	293.012	0
9850878	Valnemulin			C31H52N2O5S	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C	LLYYNOVSVPBRGV-MVNKZKPCSA-N	No	5.3	564.36	0
9815870	S-Nitroso-N-acetyl-L-cysteine ethyl ester			C7H12N2O4S	CCOC(=O)C(CSN=O)NC(=O)C	XANJPNNLOKIHHR-LURJTMIESA-N	No	-0.2	220.052	0
9939511	SCHEMBL210684			C37H35F2N3O4S	CC(C)C(=O)C1=CN(C2=C(C1=O)C(=C(S2)C3=CC=C(C=C3)NC(=O)C4(CC4)O)CN(C)CC5=CC=CC=C5)CC6=C(C=CC=C6F)F	NWNSIURBDQNMCZ-UHFFFAOYSA-N	No	6.2	655.232	0
9544102	1-(9Z,12Z-heptadecadienoyl)-2,3-dioctadecanoyl-sn-glycerol			C56H104O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCCCCCCCCCCC	RSINITWKVQRWSZ-RFVLVDBCSA-N	No	23	872.783	0
9840745	SCHEMBL3818884			C15H19N3O6	CC1C(C(C(O1)N2C=C(C(=NC2=O)N)C=C)OC(=O)C)OC(=O)C	NELWQUQCCZMRPB-UBPLGANQSA-N	No	-0.2	337.127	0
9815135	SCHEMBL3862596			C18H19N3O2	C1CN(CCN1CC2=CC=CC=C2)C3=CC=CC4=C3OC(=O)N4	VADWZGDBNPPHCY-UHFFFAOYSA-N	No	2.6	309.148	0
9956726	GW 590735			C23H21F3N2O4S	CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NCC3=CC=C(C=C3)OC(C)(C)C(=O)O	ILUPZUOBHCUBKB-UHFFFAOYSA-N	No	5.2	478.117	0
9802264	Losartan Carboxaldehyde		HMDB0013846	C22H21ClN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C=O)Cl	FQZSMTSTFMNWQF-UHFFFAOYSA-N	No	4.9	420.147	0
9816447	SCHEMBL6139241			C13H16N2O	C1CN2CCC3(C2)C1OC4=C(C3)N=CC=C4	SUPRUPHAEXPGPF-UHFFFAOYSA-N	No	1.4	216.126	0
9544748	1-(9Z-octadecenoyl)-2,3-di-(11Z-eicosenoyl)-sn-glycerol			C61H112O6	CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC	RFMSTHTUAZETPD-JJPHLYBUSA-N	No	24.6	940.846	0
9854142	A-348441			C54H75NO7	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)CCOC6CCC7(C(C6)CC(C8C7CC(C9(C8CCC9C(C)CCC(=O)O)C)O)O)C)C)O	LEUWECPXLBIBOF-NZWIZOFBSA-N	No	7.7	849.554	0
9545124	1-octadecanoyl-2,3-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol			C61H102O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	KWIGMCRWEINBIR-HUPVKWKYSA-N	No	21.4	930.768	0
9915610	RO116-9132/238			C28H40Cl2N3O4+	CC(C)C(C[N+]1(CCC(CC1)CC2=CC(=C(C=C2)Cl)Cl)C)NC(=O)NC3=CC(=C(C(=C3)OC)OC)OC	INQAQQXKVUWERW-WXJUUJJFSA-O	No	6.2	552.24	1
9802596	CHEMBL148100			C18H16F3N3O4S	COC1=CC=C(C=C1)C2=CC(=NN2C3=CC(=C(C=C3)S(=O)(=O)N)CO)C(F)(F)F	MVZNVBXATDCMMJ-UHFFFAOYSA-N	No	2.1	427.081	0
9875868	122413-32-5			C27H30N6O	C1=CC=NC(=C1)CN(CC2=CC=CC=N2)CC(CN(CC3=CC=CC=N3)CC4=CC=CC=N4)O	XLUMWNJFCFABKI-UHFFFAOYSA-N	No	1.5	454.248	0
9951932	PharmaGSID_47333			C22H30N4O2	CC1=NC=C(C=N1)C(CCCCCCC2=NC3=C(CCCN3)C=C2)CC(=O)O	NJDBZBVQIMZWPP-SFHVURJKSA-N	No	4.3	382.237	0
9807249	CHEMBL543854			C32H28ClN3O3	C1COCC2N1CC3=CC=CC=C3N(C2)C(=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6)Cl	TYWBAYRNYLDJBB-VWLOTQADSA-N	No	5.3	537.182	0
9548707	germacrane			C15H30	CC1CCCC(CCC(CC1)C(C)C)C	IBMAYSYTZAVZPY-YIONKMFJSA-N	No	7	210.235	0
9961659	SCHEMBL177789			C2H5NO4S	CC(=O)NS(=O)(=O)O	AKQBRLCZNUDALS-UHFFFAOYSA-N	No	-1.4	138.994	0
9844582	N-[2-(4-sulfamoyloxyphenyl)ethyl]tridecanamide			C21H36N2O4S	CCCCCCCCCCCCC(=O)NCCC1=CC=C(C=C1)OS(=O)(=O)N	OJSPHDOZFQKYKM-UHFFFAOYSA-N	No	6.1	412.24	0
9847159	SCHEMBL4100003			C24H28ClNO6	CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)O)C3=C(C(=CC=C3)OC)OC	KNWJPGLBKMPTEW-TZIWHRDSSA-N	No	4.3	461.161	0
9839190	CP-409092			C17H19N3O2	CNCC1=CC=C(C=C1)NC(=O)C2=CNC3=C2C(=O)CCC3	XFJIYNUISLDNLP-UHFFFAOYSA-N	No	1.1	297.148	0
9821389	CHEMBL178942			C23H21N5O	C1CC2CCC1C3=C2C(=NN4C3=NN=C4C5=CC=CC=C5)OCC6=CC=CC=N6	HRJQUDZTLASEPW-UHFFFAOYSA-N	No	4	383.175	0
9884087	CHEMBL120512			C17H20ClN3S	CN1CCN(CC1)C2CN3C=CC=C3SC4=C2C=C(C=C4)Cl	YQXNPUPTPJOJOV-UHFFFAOYSA-N	No	3.1	333.107	0
9916461	Tradipitant			C28H16ClF6N5O	C1=CC=C(C(=C1)C(=O)C2=C(N=CC=C2)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=NC=C5)Cl	CAVRKWRKTNINFF-UHFFFAOYSA-N	No	6.2	587.095	0
9860241	SCHEMBL964316			C15H18N4O	CC1=NC2=C(N1CC(C)(C)O)C3=CC=CC=C3N=C2N	ZAPSNGHNEPUZEG-UHFFFAOYSA-N	No	1.6	270.148	0
9544390	1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-eicosanoyl-sn-glycerol			C59H110O6	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	PDEQUPGHMOMBFC-FYEHETCMSA-N	No	24.7	914.83	0
9975064	SCHEMBL656752			C21H32O4	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C	WNIBSYGPDJBVOA-KBPDBWGHSA-N	No	3.2	348.23	0
9889841	L-165461			C23H26ClNO4S	CCCC1=C(C=CC2=C1ON=C2CC)OCCCSC3=C(C=C(C=C3)CC(=O)O)Cl	LBEYMGDIPDOUKK-UHFFFAOYSA-N	No	6.5	447.127	0
9815648	Hesperin		HMDB0038461	C8H15NOS2	CS(=O)CCCCCCN=C=S	XQZVZULJKVALRI-UHFFFAOYSA-N	No	2.1	205.06	0
9828275	TY-51469			C20H15FN2O6S4	CC1=C(SC2=C1C=C(C=C2)F)S(=O)(=O)NC3=C(C=C(C=C3)C4=NC(=CS4)C(=O)O)S(=O)(=O)C	CBRCULCCRGSSLB-UHFFFAOYSA-N	No	4.6	525.98	0
9798599	SCHEMBL1815514			C20H24N4O2	CCC1=CC=CC(=C1CNC2=CC(=CN3C2=NC(=C3CO)C)C(=O)N)C	CKAMGCWTONYLBM-UHFFFAOYSA-N	No	2.8	352.19	0
9808242	CHEMBL280166			C20H16F3N3O3	CC1C(CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F)N	LTDOHCZUKCZDEQ-UHFFFAOYSA-N	No	1	403.114	0
9834813	N-diaminobenzidine			C12H14N4	C1=CC(=CC=C1C2=CC=C(C=C2)N(N)N)N	OFAQDRFVUJMWGI-UHFFFAOYSA-N	No	0.7	214.122	0
9900188	SCHEMBL27134			C9H14N4O6	C1=NC(=C(N1OC2C(C(C(O2)CO)O)O)N)C(=O)N	XBCNSMSXIDLRDD-BDXYJKHTSA-N	No	-1.7	274.091	0
9974762	Diosbulbin B			C19H20O6	CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6	QEANLIISUSNNDX-YHPVUIEZSA-N	No	1.9	344.126	0
9614919	Brasofensine			C16H20Cl2N2O	CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)Cl)C=NOC	NRLIFEGHTNUYFL-QJDHNRDASA-N	No	4.1	326.095	0
9928160	CHEMBL308772			C11H17N3S2	CCCSC1=NSN=C1C2=CCCN(C2)C	RZCFZRYCCGLCRP-UHFFFAOYSA-N	No	2.4	255.086	0
9846311	UNII-I98T8BS72C			C24H30F2N4O2	C1CC(CC1C(C2=CC=CC=C2)(C(=O)NC3CCN(CC3)CC4=NC(=CC=C4)N)O)(F)F	HQRSMNLSFMUJPL-KOSHJBKYSA-N	No	2.9	444.234	0
9842149	SCHEMBL7386669			C21H21NO5	C1C(CC1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O	IITWUAKKWLORRL-UHFFFAOYSA-N	No	0.1	367.142	0
9697403	N'-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylidene]pyridine-4-carbohydrazide			C15H14IN3O3	COC1=C(C(=CC(=C1)C=NNC(=O)C2=CC=NC=C2)I)OC	PRIVCIFEBBCSLL-GIJQJNRQSA-N	No	2.4	411.008	0
9863167	CGS 35066			C16H16NO6P	C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)CC(C(=O)O)NCP(=O)(O)O	CRUVAUSVWLATAE-ZDUSSCGKSA-N	No	-0.9	349.072	0
9910505	SCHEMBL601719			C24H31NO6	CCOC(CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)NC(=O)OC(C)(C)C)C(=O)O	QNDFBOXBUCDYNZ-NRFANRHFSA-N	No	4.5	429.215	0
9544345	1-octadecanoyl-2-(9Z-octadecenoyl)-3-eicosanoyl-sn-glycerol			C59H112O6	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	OCYFAHIHWCVZKS-FHSLLVMSSA-N	No	25.3	916.846	0
9941104	NA			C36H74N22O7	C(CCN)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N	BIGNCYDZYCNPGU-OOPVGHQCSA-N	No	-10.5	926.611	0
9956119	CHIR-99021			C22H18Cl2N8	CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N	AQGNHMOJWBZFQQ-UHFFFAOYSA-N	No	4.3	464.103	0
9804461	BROVXIYHWJSPHN-UHFFFAOYSA-N			C25H26ClN5O2	COC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)C#N)N4CCC5(CC4)CC(C5)O)Cl	BROVXIYHWJSPHN-UHFFFAOYSA-N	No	4.2	463.178	0
9819685	SCHEMBL1026350			C14H15F2N3OS	C1C(COC2=C(C=C(C=C21)F)F)N3C(=CNC3=S)CCN	CWWWTTYMUOYSQA-UHFFFAOYSA-N	No	1.2	311.09	0
9909681	CHEMBL92748			C28H31NO2	C1CCN(C1)CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5	GXESHMAMLJKROZ-UHFFFAOYSA-N	No	6.1	413.235	0
9912381	294623-49-7			C24H30N6O2S	CN1CCN(CC1)C2=NC(=CS2)C3=CC=C(C=C3)C(=O)NC4(CCCCC4)C(=O)NCC#N	FIVYCSWOCXEWSE-UHFFFAOYSA-N	No	2.9	466.215	0
9956923	SCHEMBL9999445			C27H28ClFN2OS	CC1=C(C=C(C=C1)C(CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=CC(=C(C=C4Cl)OC)C)F	IEAKXXNRGSLYTQ-UHFFFAOYSA-N	No	8	482.159	0
9898327	Sucrose stearate			C30H56O12	CCCCCCCCCCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	SZYSLWCAWVWFLT-UTGHZIEOSA-N	No	4.7	608.377	0
9949081	1-allyl-2-[3-(isopropylamino)propoxy]-9H-carbazole			C21H26N2O	CC(C)NCCCOC1=C(C2=C(C=C1)C3=CC=CC=C3N2)CC=C	UQDMMPHZGIOABI-UHFFFAOYSA-N	No	5.2	322.205	0
9567714	3'-Azido-3'-deoxythymidine 5'-.alpha.-P-borano-.beta.,.gamma.-imidotriphosphate			C10H16BN6O11P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(NP(=O)(O)O)O	UBHXZAWPIHFFFP-XYIXNOQGSA-N	No	NA	500.018	-1
9818684	SCH00013			C18H20N4O2	C1CC(=O)NN=C1C2=CCN(CC2)CC(C3=CC=C(C=C3)C#N)O	BPEKLIDKLJZYOX-UHFFFAOYSA-N	No	0.2	324.159	0
9580050	N'-(4-chloro-3-nitrobenzylidene)isonicotinohydrazide			C13H9ClN4O3	C1=CC(=C(C=C1C=NNC(=O)C2=CC=NC=C2)[N+](=O)[O-])Cl	PMCUEZJDOCCWDI-LZYBPNLTSA-N	No	2.2	304.036	0
9797370	JNJ-10198409			C18H16FN3O2	COC1=C(C=C2C(=C1)CC3=C2NN=C3NC4=CC(=CC=C4)F)OC	ZDNURMVOKAERHZ-UHFFFAOYSA-N	No	3.8	325.123	0
9964412	3-(2-Pyridyl)isoquinoline			C14H10N2	C1=CC=C2C=NC(=CC2=C1)C3=CC=CC=N3	WTTNREGFXXNAIL-UHFFFAOYSA-N	No	2.7	206.084	0
9809017	SCHEMBL3848315			C37H68N2O2	CCCCCCCCCCCCCCCOC1=CC(=CC(=C1)C(=N)N)OCCCCCCCCCCCCCCC	BAZNDQYDBLAZTE-UHFFFAOYSA-N	No	15.2	572.528	0
9920429	2-propylhydroquinone			C9H12O2	CCCC1=C(C=CC(=C1)O)O	NJRNUAVVFBHIPT-UHFFFAOYSA-N	No	2	152.084	0
9816172	SCHEMBL6795965			C15H17N3	CN(C)CC1CC1C2=CNC3=C2C=C(C=C3)C#N	DEMWBYUAYXJYOC-UHFFFAOYSA-N	No	2.2	239.142	0
9823886	CP-195543			C24H19F3O4	C1C(C(C2=C(O1)C=C(C=C2)C3=C(C=CC(=C3)C(F)(F)F)C(=O)O)O)CC4=CC=CC=C4	NZQDWKCNBOELAI-KSFYIVLOSA-N	No	5.1	428.124	0
9544977	TG 58:6			C61H106O6	CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC	GSNFRUMSEHHPSY-LCXCSEBNSA-N	No	22.5	934.799	0
9930479	CHEMBL172409			C25H31NO3	COC1=C(C=C2C(=C1)CC(C2=O)CCC3CCN(CC3)CC4=CC=CC=C4)OC	DINPORPBMKTYBO-UHFFFAOYSA-N	No	4.8	393.23	0
9556529	Oxiconazole nitrate	"C08075;D00885"		C18H14Cl4N4O4	C1=CC(=C(C=C1Cl)Cl)CON=C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]	WVNOAGNOIPTWPT-NDUABGMUSA-N	Yes	NA	491.974	0
9818270	CHEMBL150961			C16H19N5O2	CCCCOC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC=C3	HEKGNUXGYUZNHH-UHFFFAOYSA-N	No	2.1	313.154	0
9867758	AGN 195183			C22H22ClF2NO4	CC1(CCC(C2=C1C=C(C(=C2Cl)O)C(=O)NC3=CC(=C(C(=C3)F)C(=O)O)F)(C)C)C	PNAWUIKCVQSLFG-UHFFFAOYSA-N	No	6.4	437.121	0
9567715	3'-Azido-3'-deoxythymidine 5'-.alpha.-P-borano-.beta.,.gamma.-methylenetriphosphate			C11H17BN5O11P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(CP(=O)(O)O)O	SMOSMFPOEHEFHM-MTRPZJMGSA-N	No	NA	499.023	-1
9843325	CHEMBL164321			C21H24FNO3S	CCC1=C(C(=NC(=C1C(=O)SCC)CC)C2=CC=CC=C2)C(=O)OCCF	ZHOWYLFZKMSPTC-UHFFFAOYSA-N	No	5.1	389.146	0
9914574	BM-208			C24H28ClN5O4S	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=NC3CCCCC3)NC#N	SONGOQSZBQZMRR-UHFFFAOYSA-N	No	4.4	517.155	0
9916697	SCHEMBL5891100			C26H21Cl2N3O6S	CCC(=O)NS(=O)(=O)C1=CC(=C(C=C1)NC(=O)COC2=C(C=C(C=C2)Cl)C(=O)C3=CC(=CC(=C3)C#N)Cl)C	GAQZNFUDILDDDI-UHFFFAOYSA-N	No	4.7	573.053	0
9971931	UNII-6P06977L1A			C19H38O2	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O	PAHGJZDQXIOYTH-KURKYZTESA-N	No	8	298.287	0
9810145	L-Serinamide, L-tyrosyl-D-threonylglycyl-L-phenylalanyl-L-leucyl-			C33H47N7O9	CC(C)CC(C(=O)NC(CO)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)N	YLMMKCKBNBSMTL-GWMKVVEQSA-N	No	-0.6	685.344	0
9957988	SCHEMBL2904977			C20H15FN2O7S3	CC1=C(SC2=C1C=C(C=C2)F)S(=O)(=O)NC3=C(C=C(C=C3)C4=NC(=CO4)C(=O)O)S(=O)(=O)C	GUTPVRNMYJSAIP-UHFFFAOYSA-N	No	4	510.003	0
9805664	UNII-IT78WD91U3			C29H33N3O2	C1CN(CCC1C(=O)NCCN2CCC(=C3C4=CC=CC=C4C=CC5=CC=CC=C53)CC2)C=O	BSPMYKLEFGUTSI-UHFFFAOYSA-N	No	4	455.257	0
9815447	1-Methylpiperidin-4-yl butanoate			C10H19NO2	CCCC(=O)OC1CCN(CC1)C	ZDIPDZCEYMNVHW-UHFFFAOYSA-N	No	1.5	185.142	0
9544023	1,2,3-tri-(9Z-heptadecenoyl)-glycerol			C54H98O6	CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC	ISSGPXMQOMAFMJ-DMGKHJLRSA-N	No	20.8	842.736	0
9953887	CHEMBL132846			C17H11BrFN3O4	C1C(=O)NC(=O)C12C(=O)N(C(=O)C3=CC=CN23)CC4=C(C=C(C=C4)Br)F	QCVNMNYRNIMDKV-UHFFFAOYSA-N	No	1.3	418.992	0
9949821	UNII-FG7DYB4F07			C18H14F2N4O	CC(C)C1=NN=C2N1C=C(C=C2)C3=C(N=CO3)C4=C(C=CC(=C4)F)F	UACOXBQBNWQWOK-UHFFFAOYSA-N	No	4.3	340.114	0
9818231	3-(4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile			C16H20N6O	CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N	UJLAWZDWDVHWOW-UHFFFAOYSA-N	No	1.5	312.17	0
9881535	Cyclopentanol,3-(6-amino-9H-purin-9-yl)-, (1R,3S)-			C10H13N5O	C1CC(CC1N2C=NC3=C2N=CN=C3N)O	UZNXSBPBWFLVDK-UHFFFAOYSA-N	No	0.2	219.112	0
9880904	15-deoxy-LXA4			C20H32O4	CCCCCCC=CC=CC=CC=CC(C(CCCC(=O)O)O)O	SJIRTDBAYKOBAL-COJKCNNISA-N	No	4.6	336.23	0
9805308	UNII-T30P6RJ258			C29H23F2N3O2	C1=CC=C(C=C1)C2=C(C=CC(=N2)OCCOC3=CC=C(C=C3)CN4C=CN=C4)C5=C(C=C(C=C5)F)F	BMSLEFJNHPVCLR-UHFFFAOYSA-N	No	6	483.176	0
9983482	SCHEMBL13990316			C21H17Cl2F3N4O3	C1COCCN1C(=O)CN2C3=C(C(=CC=C3)NC(=O)C4=C(C=CC=C4Cl)Cl)N=C2C(F)(F)F	RTHOPSXWRARNMK-UHFFFAOYSA-N	No	3.7	500.063	0
9802846	SCHEMBL4086453			C21H20O10	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3OC4C(C(C(C(O4)CO)O)O)O)O)O	RIQBSCOBOICSFR-WGLXEVCESA-N	No	0.3	432.106	0
9826580	CHEMBL69451			C26H28Cl2N4O	C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=C(C(=CC=C4)Cl)Cl	YJGPWNCHDJDGJR-UHFFFAOYSA-N	No	5.4	482.164	0
9821217	CP-122721			C20H23F3N2O2	COC1=C(C=C(C=C1)OC(F)(F)F)CNC2CCCNC2C3=CC=CC=C3	ZIWFCOIGUNPHPM-HKUYNNGSSA-N	No	4.1	380.171	0
9906875	Thr1 inhibitor, 2			C11H8Br2N2O2	CC(=O)C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br	BQLDGDMKDYAGNE-UHFFFAOYSA-N	No	2.9	359.893	0
9993978	1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidine			C18H21NO2	C1CCN(C1)CCOC2=CC=C(C=C2)OC3=CC=CC=C3	VIJWTJWNQTYPSK-UHFFFAOYSA-N	No	3.9	283.157	0
9887225	CHEMBL491930			C23H20N4O3	C1CN(CCC12C3=CC=CC=C3C(=O)O2)C(=O)NC4=NC=C(N=C4)C5=CC=CC=C5	MKVJQAZEXGSAIT-UHFFFAOYSA-N	No	2.4	400.154	0
9870830	CI 1020			C28H26O9	COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OC)OC)OC)O	PWIPORDFWDZCJG-UHFFFAOYSA-N	No	4	506.158	0
9907260	SCHEMBL49912			C15H14ClN3O4S	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl	QYIYFLOTGYLRGG-IMSIIYSGSA-N	No	-1.8	367.039	0
9629036	Isonicotinoylhydrazone of 2,6-difluorobenzaldehyde			C13H9F2N3O	C1=CC(=C(C(=C1)F)C=NNC(=O)C2=CC=NC=C2)F	FSPNIWANBAJRDJ-CAOOACKPSA-N	No	2	261.071	0
9892288	SCHEMBL960484			C23H30N6OS3	CC1=NC(=C(C(=C1)SC)NC(=O)CN2CCN(CC2)CCSC3=NC4=CC=CC=C4N3)SC	VGGMTOYKEDKFLN-UHFFFAOYSA-N	No	3.8	502.164	0
9864291	UNII-D7RA6Q7F69			C20H24N4O	CCC1=CC=CC(=C1CNC2=CC(=CN3C2=NC(=C3C)C)C(=O)N)C	IDSZXCFCCNVXER-UHFFFAOYSA-N	No	4.1	336.195	0
9855454	3-hydroxypentanenitrile			C5H9NO	CCC(CC#N)O	FXHRDEQPODSZQL-UHFFFAOYSA-N	No	0.2	99.068	0
9799308	UNII-H0EVX3PS4B			C23H30N2O2	CC1=CC=C(C=C1)CN(C2CCN(CC2)C)C(=O)CC3=CC=C(C=C3)OC	AHGNJBSTWQOSAB-UHFFFAOYSA-N	No	3.7	366.231	0
9567710	[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide			C11H15BF2N5O11P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)(F)P(=O)(O)O)O	QVZCFFIGFQKVRX-AXZJAKSLSA-N	No	NA	535.004	-1
9950681	SCHEMBL6293404			C18H26N6O2	CC1CN(CC(N1C2=NC(=NC=C2)C(C)O)C)C3=NC(=NC=C3)C(C)O	ATNZXIACLONSSN-UHFFFAOYSA-N	No	0.8	358.212	0
9865779	DPP-IV-IN-1			C11H18FN3O2	CC(C)(CO)NCC(=O)N1CC(CC1C#N)F	XJGUWEAPKPNAID-IUCAKERBSA-N	No	-0.4	243.138	0
9567717	[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[difluoro-[hydroxy(phenoxy)phosphoryl]methyl]-hydroxy-phosphoryl]oxy-phosphoryl]boranuide			C17H19BF2N5O11P3-	[B-]P(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)(F)P(=O)(O)OC3=CC=CC=C3)O	BKTHDBQFYNEMRH-BHYXQAGJSA-N	No	NA	611.036	-1
9908992	SCHEMBL12648479			C19H28N2O3S	CCS(=O)(=O)N1CCCC2C1CC3C4=C(CCN3C2)C=C(C=C4)OC	UMGBFFAJXFXOIL-MNEFBYGVSA-N	No	2.4	364.182	0
9859734	2-Oxomelatonin		HMDB0060721	C13H16N2O3	CC(=O)NCCC1C2=C(C=CC(=C2)OC)NC1=O	HNEAVHQAQROOMN-UHFFFAOYSA-N	No	0.4	248.116	0
9817881	CHEMBL88676			C17H26N4O	C1CNC(=NC1)NCCCNCC2CCC3=CC=CC=C3O2	QVSXOXCYXPQXMF-UHFFFAOYSA-N	No	2	302.211	0
9886035	BCI-632			C15H14Cl2FNO5	C1C2C(C2(C(=O)O)F)C(C1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N	LFAGGDAZZKUVKO-UHFFFAOYSA-N	No	-0.7	377.023	0
9921702	SCHEMBL6573831			C18H28O2	CC12CCC3C(C1CCC2O)CCC4=C3CCC(C4)O	IBHQSODTBQCZDA-OJQZUBLXSA-N	No	2.6	276.209	0
9848499	DU 125530			C23H26ClN3O5S	C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=CC(=CC5=C4OCCO5)Cl	LYXKFNHUJJDTIA-UHFFFAOYSA-N	No	3.3	491.128	0
9841398	A-86929			C18H21NO2S	CCCC1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)O)O	REHAKLRYABHSQJ-KDOFPFPSSA-N	No	3.4	315.129	0
9543991	1,2-dihexadecanoyl-3-(9Z-heptadecenoyl)-sn-glycerol			C52H98O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	VYYGQDOPVVYUKW-UKFBYESTSA-N	No	21.6	818.736	0
9842020	SCHEMBL7916250			C23H32N4	CCCCNCCC1=C2C(=CN(C2=NC(=N1)C)C3=C(C=C(C=C3C)C)C)C	PDBNDUKIHYXLBC-UHFFFAOYSA-N	No	5.2	364.263	0
9831048	UNII-A8024Y4460			C25H36N8O7	CCC1C(=O)N(C(C(=O)NCC(=O)NC(C(=O)NCC2=CC=CC(=C2)C(=O)N1)CC(=O)O)CCCN=C(N)N)C	JWRYVLUXFOYZCH-SQNIBIBYSA-N	No	-2	560.271	0
9862886	5-Hete			C20H32O3	CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O	KGIJOOYOSFUGPC-XTDASVJISA-N	No	5.2	320.235	0
9937686	Ceftiofur hydrochloride	D03430		C19H18ClN5O7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O.Cl	KEQFDTJEEQKVLM-JUODUXDSSA-N	Yes	NA	559.006	0
9601224	CEFTRIAXONE SODIUM			C18H16N8Na2O7S3	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+].[Na+]	FDRNWTJTHBSPMW-ZJTMPOFJSA-L	Yes	NA	598.01	0
9952843	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-UEGFJKGBSA-N	No	6.2	400.334	0
9833652	polymyxin b			C56H98N16O13	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	WQVJHHACXVLGBL-NARAKGNPSA-N	No	-2.5	1202.75	0
9937179	62996-74-1			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-WIFUGMKFSA-N	No	3.2	466.2	0
9884233	Salbutamol sulfate			C13H23NO7S	CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.OS(=O)(=O)O	OVICLFZZVQVVFT-UHFFFAOYSA-N	Yes	NA	337.12	0
9832253	Sodium thyroxine			C15H11I4NNaO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N.[Na]	BRLSOHUOWVCKNI-YDALLXLXSA-N	Yes	NA	799.676	0
9962911	Vinblastine sulfate			C46H60N4O13S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	KDQAABAKXDWYSZ-FCIBFBFCSA-N	Yes	NA	908.388	0
9839499	Actonel			C7H11NNaO7P2+	C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O.[Na+]	DRFDPXKCEWYIAW-UHFFFAOYSA-N	Yes	NA	305.991	1
9839867	Cheladrate			C10H16N2NaO8+	C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Na+]	HLWRUJAIJJEZDL-UHFFFAOYSA-N	Yes	NA	315.08	1
9919339	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-QSSPICSASA-N	No	0	923.488	0
9795547	PHENYTOIN SODIUM			C15H12N2NaO2	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3.[Na]	JBSMSVZHETUQQA-UHFFFAOYSA-N	Yes	NA	275.08	0
9800288	Metoprolol succinate			C19H31NO7	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.C(CC(=O)O)C(=O)O	ZBOQQGAVXCUYJM-UHFFFAOYSA-N	Yes	NA	385.21	0
9843029	Paroxetine hydrochloride hemihydrate			C19H23ClFNO4	C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.O.Cl	QRQSGFFISBKLMZ-YHOFXEKLSA-N	Yes	NA	383.13	0
9829639	Tipiracil / Trifluridine			C19H23Cl2F3N6O7	C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O.Cl	PLIXOHWIPDGJEI-OJSHLMAWSA-N	Yes	NA	574.096	0
9910986	Flavopiridol hydrochloride	D02880		C21H21Cl2NO5	CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O.Cl	LGMSNQNWOCSPIK-LWHGMNCYSA-N	Yes	NA	437.08	0
9798860	Clopidogrel hydrochloride	D10823		C16H17Cl2NO2S	COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.Cl	XIHVAFJSGWDBGA-RSAXXLAASA-N	Yes	NA	357.036	0
9953590	Eplerenone			C24H30O6	CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC	JUKPWJGBANNWMW-LHLFPRHESA-N	No	1.4	414.204	0
9546744	DOPE			C41H78NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	MWRBNPKJOOWZPW-GPADLTIESA-N	No	10.6	743.547	0
9799483	Omeprazole magnesium			C17H19MgN3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC.[Mg]	MQEUGMWHWPYFDD-UHFFFAOYSA-N	Yes	NA	369.1	0
9855081	Cyclosporin			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-FVTPFZBWSA-N	No	7.5	1201.841	0
9953732	1,25-Dihydroxyvitamin D3			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-VSNVVVHESA-N	No	5.1	416.329	0
9578335	RU 35963			C7H13ClN2O	CON=CC1=CCCNC1.Cl	OGKHZRONIMAIRB-MLBSPLJJSA-N	Yes	NA	176.072	0
9813116	Cobalt glycine			C4H8CoN2O4	C(C(=O)[O-])N.C(C(=O)[O-])N.[Co+2]	XCTITUGPTCDTON-UHFFFAOYSA-L	Yes	NA	206.982	0
9838967	CLODRONATE DISODIUM			CH4Cl2Na2O6P2	C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl.[Na].[Na]	OQNIOBHHYSEHCE-UHFFFAOYSA-N	Yes	NA	289.866	0
9919001	Formoterol fumarate dihydrate	D05277		C42H56N4O14	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O.O.O	RATSWNOMCHFQGJ-XODSYJLDSA-N	Yes	NA	840.379	0
9833468	ATORVASTATIN CALCIUM			C66H70CaF2N4O10	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca]	SSZRLAUYRCMGSP-MNSAWQCASA-N	Yes	NA	1156.469	0
9960616	Bisbenzimide			C27H37Cl3N6O4	CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C.O.O.O.Cl.Cl.Cl	YKBSQULHVVNVBI-UHFFFAOYSA-N	Yes	NA	614.194	0
9796663	Isoprenaline sulphate			C11H19NO7S	CC(C)NCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O	YTOSPBSEWLATJU-UHFFFAOYSA-N	Yes	NA	309.088	0
9882219	PAMIDRONATE DISODIUM			C3H11NNa2O7P2	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O.[Na].[Na]	JFDLEPOYGUTJNG-UHFFFAOYSA-N	Yes	NA	280.981	0
9859650	ara-uridine			C9H12N2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DRTQHJPVMGBUCF-YDKYIBAVSA-N	No	-2	244.07	0
9843042	Abacavir sulfate			C14H20N6O5S	C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N.OS(=O)(=O)O	MBFKCGGQTYQTLR-SCYNACPDSA-N	Yes	NA	384.122	0
9832825	Vincristine sulfate			C46H58N4O14S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	AQTQHPDCURKLKT-FCIBFBFCSA-N	Yes	NA	922.367	0
9797929	"InSolution&trade; Y-27632"			C14H25Cl2N3O2	CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N.O.Cl.Cl	BLQHLDXMMWHXIT-UYRCGDKNSA-N	Yes	NA	337.132	0
9800501	Paroxetine Acetate			C21H24FNO5	CC(=O)O.C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	RQBJOWKBGCDPOS-RVXRQPKJSA-N	Yes	NA	389.164	0
9894479	CEFTRIAXONE SODIUM			C18H18N8NaO7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.[Na]	XKYJAZULGNDPLX-VKZZUTNHSA-N	Yes	NA	577.036	0
9578572	Dabigatran etexilate	D07144		C34H41N7O5	CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N	KSGXQBZTULBEEQ-UHFFFAOYSA-N	No	5.7	627.317	0
9547206	PSYCHOSINE			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-FTGCVQCNSA-N	No	3.7	461.335	0
9850141	CHEMBL608532			C32H31N3O5	CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O	ZHEHVZXPFVXKEY-MWOZDUBJSA-N	No	5.1	537.226	0
9954941	165377-44-6			C23H34Cl2N2O2	COC1=C(C=C(C=C1)CCN2CCN(CC2)CCCC3=CC=CC=C3)OC.Cl.Cl	XWOXAKBQEMQMFH-UHFFFAOYSA-N	Yes	NA	440.2	0
9872127	UNII-112V7HX15Q			C32H48O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C(C4(CC(C(=CC4C(=O)O3)C)OC)O)CO)C)C)OC1C	GVTIOOAINDAZRR-QKOZJOJASA-N	No	4.2	544.34	0
9548612	Asebotoxin			C22H36O7	CC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O	NXCYBYJXCJWMRY-VGBBEZPXSA-N	No	0.8	412.246	0
9875144	Phytin			C6H18CaMgO24P6	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Mg].[Ca]	JGBZRJFTDUJBPH-UHFFFAOYSA-N	Yes	NA	723.809	0
9861187	AMMONIUM STEARATE			C18H39NO2	CCCCCCCCCCCCCCCCCC(=O)[O-].[NH4+]	JPNZKPRONVOMLL-UHFFFAOYSA-N	Yes	NA	301.298	0
9953630	CODEINE PHOSPHATE			C18H26NO8P	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.O.OP(=O)(O)O	JPGKFBXFEQWCAI-CCLYOLAMSA-N	Yes	NA	415.14	0
9904975	UNII-N8FO6Z42IR			C19H25NOS	CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O	KFQYTPMOWPVWEJ-MRXNPFEDSA-N	No	4.9	315.166	0
9897396	CABAZITAXEL			C45H57NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-FREYRPHJSA-N	No	2.7	835.378	0
9886273	(11R,16S)-misoprostol			C22H38O5	CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O	OJLOPKGSLYJEMD-YCVNZHGXSA-N	No	3.7	382.272	0
9916237	scopolamine			C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-XSZHVHBUSA-N	No	0.9	303.147	0
9883500	Allopregnanolone			C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-LOPWJTSLSA-N	No	4.9	318.256	0
9794806	Huperzine A			C15H18N2O	CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3	ZRJBHWIHUMBLCN-HZRLMBICSA-N	No	0	242.142	0
9959243	Nevirapine hemihydrate			C30H30N8O3	CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4.CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4.O	KMTLSXAXTLQBKJ-UHFFFAOYSA-N	Yes	NA	550.244	0
9797431	Fosamax			C4H19NNaO10P2	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN.O.O.O.[Na]	PXPDLXULFWKPSB-UHFFFAOYSA-N	Yes	NA	326.038	0
9837064	magnesiumbutyrat			C8H14MgO4	CCCC(=O)[O-].CCCC(=O)[O-].[Mg+2]	XGIJWNPXLLJTTB-UHFFFAOYSA-L	Yes	NA	198.074	0
9926727	Pentamin			C13H33BrN3+	CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC.[Br-]	ADPWCANSGOEETA-UHFFFAOYSA-M	Yes	NA	310.186	1
9897015	Azithromycin Monohydrate			C38H74N2O13	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.O	HQUPLSLYZHKKQT-WVVFQGGUSA-N	Yes	NA	766.519	0
9912089	FORMOTEROL FUMARATE			C23H28N2O8	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O	ZDUPYZMAPCZGJO-WLHGVMLRSA-N	Yes	NA	460.185	0
9883509	Meclomen			C14H11Cl2NNaO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl.[Na]	MFQMZIAYWCPXGM-UHFFFAOYSA-N	Yes	NA	318.006	0
9929799	Rhodamine 123			C21H17ClN2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N.Cl	MYFATKRONKHHQL-UHFFFAOYSA-N	Yes	NA	380.093	0
9690105	Bestcall			C16H18ClN9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl	HZYJYGJIOCXOTH-FAIYLGIWSA-N	Yes	NA	547.028	0
9939931	Chlorhexidine gluconate			C28H42Cl2N10O7	C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C(C(C(C(C(C(=O)O)O)O)O)O)O	KUXUALPOSMRJSW-IFWQJVLJSA-N	Yes	NA	700.261	0
9952220	nemonapride			C21H26ClN3O2	CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl	KRVOJOCLBAAKSJ-KSSFIOAISA-N	No	3.9	387.171	0
9956178	staurosporine			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-GKHVWRADSA-N	No	3.2	466.2	0
9951998	Cephalexin Monohydrochloride			C16H18ClN3O4S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.Cl	LSBUIZREQYVRSY-CYJZLJNKSA-N	Yes	NA	383.071	0
9906855	dexrabeprazole			C18H21N3O3S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC	YREYEVIYCVEVJK-RUZDIDTESA-N	No	1.9	359.13	0
9571080	Cefozopran	"C11203;D01052"		C19H17N9O5S2	CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-]	QDUIJCOKQCCXQY-WHJQOFBOSA-N	No	0.7	515.079	0
9547902	(S)-(1,2-DICARBOXYETHYLTHIO)GOLD			C4H5AuO4S	C(C(C(=O)O)[S-])C(=O)O.[Au+]	XJHSMFDIQHVMCY-DKWTVANSSA-M	Yes	NA	345.957	0
9829021	Calcium hexadecanoate			C32H62CaO4	CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]	HRBZRZSCMANEHQ-UHFFFAOYSA-L	Yes	NA	550.427	0
9548829	Daphnane			C22H37N	CCCC12C3CCCC34CCC5C1(CCC(C2N4C5)C(C)C)C	CGPFADLKIPZYRE-OWLUANBVSA-N	No	6.1	315.293	0
9854212	Seglitide acetate	D05812		C46H60N8O9	CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)O.CC(=O)O	FIKSSPSBVSPVFU-WIKDFEFZSA-N	Yes	NA	868.448	0
9570848	CEFPODOXIME			C15H17N5O6S2	COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	WYUSVOMTXWRGEK-UFWORHAWSA-N	No	-1.4	427.062	0
9838675	Artemisinine			C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-DKGJTOOQSA-N	No	2.8	282.147	0
9917704	CHEMBL328069			C27H24F3N9O6S	C1C(=NOC1(CN2C=NN=N2)C(=O)NC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)N)C5=CC(=CC=C5)C(=N)N.C(=O)(C(F)(F)F)O	CUMBOXGUQYPUIW-UHFFFAOYSA-N	Yes	NA	659.152	0
9818540	Tropisetron hydrochloride			C17H21ClN2O2	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.Cl	XIEGSJAEZIGKSA-UHFFFAOYSA-N	Yes	NA	320.129	0
9920035	glipressin			C52H74N16O15S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BENFXAYNYRLAIU-UHFFFAOYSA-N	No	-5.8	1226.496	0
9851692	Febrifugine			C16H19N3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	FWVHWDSCPKXMDB-CABCVRRESA-N	No	0.1	301.143	0
9911040	Calcium laurate			C24H46CaO4	CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Ca+2]	HIAAVKYLDRCDFQ-UHFFFAOYSA-L	Yes	NA	438.302	0
9863899	CLODRONATE DISODIUM			CH12Cl2Na2O10P2	C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl.O.O.O.O.[Na].[Na]	MBJMCOJMDMARNB-UHFFFAOYSA-N	Yes	NA	361.908	0
9548793	Taurodeoxycholate			C26H44NO6S-	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	AWDRATDZQPNJFN-VAYUFCLWSA-M	No	3.5	498.289	-1
9962077	Teflaro			C24H25N8O10PS4	CCON=C(C1=NSC(=N1)NP(=O)(O)O)C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-].CC(=O)O	UGHHNQFYEVOFIV-VRDMTWHKSA-N	Yes	NA	744.031	0
9800972	Chromonar hydrochloride	D01812		C20H28ClNO5	CCN(CC)CCC1=C(C2=C(C=C(C=C2)OCC(=O)OCC)OC1=O)C.Cl	KSQIAZKOUOEHSA-UHFFFAOYSA-N	Yes	NA	397.166	0
9939074	Zinc protoporphyrin			C34H32N4O4Zn	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)[O-])CCC(=O)[O-])C)C=C)C)C=C.[Zn+2]	AAHFFMFJYIWDLV-UHFFFAOYSA-L	Yes	NA	624.171	0
9876533	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-MDHHOXSCSA-N	No	5.6	1029.602	0
9796294	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-WJMRQGARSA-N	No	3.1	298.178	0
9920327	UNII-5U8924T11H			C95H142O28	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O	IBSREHMXUMOFBB-JFUDTMANSA-N	Yes	NA	1731.972	0
9872634	fosinopril			C30H46NO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3	BIDNLKIUORFRQP-VOARXEPJSA-N	No	6.2	563.301	0
9571084	Cefquinome			C23H24N6O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-]	YWKJNRNSJKEFMK-KJXIDEHUSA-N	No	1.5	528.125	0
9847023	PREDNISOLONE HEMISUCCINATE			C25H32O8	CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C)O	APGDTXUMTIZLCJ-PILPDLGISA-N	No	1.8	460.21	0
9821821	Omigapil maleate			C23H21NO5	CN(CC#C)CC1=CC2=CC=CC=C2OC3=CC=CC=C31.C(=CC(=O)O)C(=O)O	SQAZQLMBEHYFJA-BTJKTKAUSA-N	Yes	NA	391.142	0
9567573	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-KMAKEOJNSA-N	No	3.1	836.525	0
9906851	CHEMBL489621			C21H26FNO3	COC1=C(C=CC=C1O)C(C2CCN(CC2)CCC3=CC=C(C=C3)F)O	DVDGOKMQDYFKFY-HXUWFJFHSA-N	No	3.5	359.19	0
9809993	SAPERCONAZOLE			C35H38F2N8O4	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	HUADITLKOCMHSB-UHFFFAOYSA-N	No	4.6	672.298	0
9951136	AuTM			C4H4AuNaO4S	C(C(C(=O)[O-])S)C(=O)[O-].[Na+].[Au+]	LTEMOXGFFHXNNS-UHFFFAOYSA-L	Yes	NA	367.939	0
9799427	CHEMBL84566			C20H32O4S	CC(C(C)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)OCC(=O)O	ADVNUIUADIXWMI-QWHCGFSZSA-N	No	5.7	368.202	0
9547234	90191-28-9			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-QVKZFZTCSA-N	No	6	412.334	0
9576969	88333-74-8			C13H16N2O2	CC(=CCNN=C(C)C(=O)O)C1=CC=CC=C1	GBICOXAPNWYSMS-PDCIDALTSA-N	No	3.6	232.121	0
9570437	Cycostat			C15H14Cl3N5	C1=CC(=CC=C1C=[NH+]NC(=NN=CC2=CC=C(C=C2)Cl)N)Cl.[Cl-]	LTWIBTYLSRDGHP-HCURTGQUSA-N	Yes	NA	369.031	0
9907436	107188-74-9			C16H23BrN2O3	CCN1CCCC1CNC(=O)C2=CC(=CC(=C2OC)OC)Br	QAECXZXKVURFMR-LBPRGKRZSA-N	No	2.7	370.089	0
9950513	Iodoazomycin arabinoside			C8H10IN3O5	C1=CN(C(=N1)[N+](=O)[O-])C2C(C(C(O2)CI)O)O	FWNOUYXMHAJQMU-JWXFUTCRSA-N	No	0.3	354.967	0
9571016	3697-42-5	D01345		C22H32Cl4N10	C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.Cl.Cl	WJLVQTJZDCGNJN-UHFFFAOYSA-N	Yes	NA	578.154	0
9898906	13002-64-7			C7H20N4	C(CN)CN(CCN)CCN	VHCPBLNDTKVHTI-UHFFFAOYSA-N	No	-2.2	160.169	0
9848533	FERROZINE			C20H14N4NaO6S2+	C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O.[Na+]	ZGVNYCXXBQPDPQ-UHFFFAOYSA-N	Yes	NA	493.025	1
9918614	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-CDTKAYHJSA-N	No	5.4	769.44	0
9935622	5beta-Pregnane-3alpha,20alpha-diol glucuronide			C27H44O8	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)O	ZFFFJLDTCLJDHL-BQDWRTKTSA-N	No	3.8	496.304	0
9960552	cefpirome sulfate			C22H24N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)O.OS(=O)(=O)[O-]	RKTNPKZEPLCLSF-GNERTXCBSA-N	Yes	NA	612.077	0
9901617	Y-27632 dihydrochloride			C14H23Cl2N3O	CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N.Cl.Cl	IDDDVXIUIXWAGJ-DDSAHXNVSA-N	Yes	NA	319.122	0
9896548	Ranitidine bismuth citrate			C19H27BiN4O10S	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Bi+3]	XAUTYMZTJWXZHZ-WOAHMTPUSA-K	Yes	NA	712.125	0
9800068	WY 45233 succinate			C20H31NO6	CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(CC(=O)O)C(=O)O	ORUUBRMVQCKYHB-UHFFFAOYSA-N	Yes	NA	381.215	0
9889433	Buscopan			C21H30BrNO4	CCCC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	HOZOZZFCZRXYEK-UHFFFAOYSA-M	Yes	NA	439.136	0
9913795	METHYLPREDNISOLONE SODIUM SUCCINATE			C26H34NaO8	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O.[Na]	WOARBZBOZOGFGA-SGJOWKDISA-N	Yes	NA	497.215	0
9795278	PNU282987			C14H17ClN2O	C1CN2CCC1C(C2)NC(=O)C3=CC=C(C=C3)Cl	WECKJONDRAUFDD-ZDUSSCGKSA-N	No	2.4	264.103	0
9601226	fosinopril			C30H46NO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3	BIDNLKIUORFRQP-XYGFDPSESA-N	No	6.2	563.301	0
9926694	Tanshinone IIb			C19H18O4	CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO	XDUXBBDRILEIEZ-LJQANCHMSA-N	No	2.9	310.121	0
9842204	(R)-Omeprazole Sodium Salt			C17H19N3NaO3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC.[Na]	HVAJOLFRLWQQQL-UHFFFAOYSA-N	Yes	NA	368.104	0
9931054	Prucalopride hydrochloride			C18H27Cl2N3O3	COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)N)Cl.Cl	KKMOQGWTJRGLNN-UHFFFAOYSA-N	Yes	NA	403.143	0
9628905	Mtt formazan			C18H17N5S	CC1=C(SC(=N1)N=NC(=NNC2=CC=CC=C2)C3=CC=CC=C3)C	GIFKVQOPAJDJLO-YQHXDJBWSA-N	No	5.9	335.12	0
9574767	EL9943AG5J			C21H29N6O5P	CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OC3=CC=CC=C3	LDEKQSIMHVQZJK-GNGHXOLXSA-N	No	1.9	476.194	0
9807590	SCHEMBL9186660			C29H61NO6P+	CCCCCCCCCCCCCCCCCCOCC1(CCCO1)COP(=O)(O)OCC[N+](C)(C)C	OEWZGBLJCYAMEG-GDLZYMKVSA-O	No	7.9	550.424	1
9571075	Cefepime HCl	"C12557;D01157"		C19H28Cl2N6O6S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.O.Cl.[Cl-]	LRAJHPGSGBRUJN-OMIVUECESA-N	Yes	NA	570.089	0
9953943	"chromium; pyridine-2-carboxylic acid"			C18H15CrN3O6	C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.[Cr]	GJYSUGXFENSLOO-UHFFFAOYSA-N	Yes	NA	421.037	0
9903970	Asenapine			C17H16ClNO	CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24	VSWBSWWIRNCQIJ-UHFFFAOYSA-N	No	3.8	285.092	0
9833460	UNII-FFM269698K			C52H74N14O12S2	COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5	QVQOGNOOAMQKCE-ZTYVOHGWSA-N	No	-2.1	1150.505	0
9568637	DANTROLENE SODIUM	D02274		C28H32N8Na2O17	C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-].C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-].O.O.O.O.O.O.O.[Na+].[Na+]	LTWQNYPDAUSXBC-CDJGKPBYSA-L	Yes	NA	798.168	0
9806615	Strontium ranelate	D08468		C12H10N2O8SSr2	C(C1=C(SC(=C1C#N)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O.[Sr].[Sr]	WJKLKWHUBHCSFS-UHFFFAOYSA-N	Yes	NA	517.827	0
9546757	PE(18:1(9Z)/18:1(9Z))		HMDB0009059	C41H78NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	MWRBNPKJOOWZPW-NYVOMTAGSA-N	No	10.6	743.547	0
9887120	CHEMBL70380			C24H22N4O2	CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C	KDFQABSFVYLGPM-JOCHJYFZSA-N	No	3.8	398.174	0
9954082	U 18666A			C25H42ClNO2	CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C.Cl	GZFYZYBWLCYBMI-MYZJJQSMSA-N	Yes	NA	423.29	0
9549167	mezerein			C38H38O10	CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8	DLEDLHFNQDHEOJ-WNRHQEOASA-N	No	3.8	654.246	0
9955951	Pitavastatin calcium			C25H24CaFNO4+2	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)O)O)O)C4=CC=C(C=C4)F.[Ca+2]	VSQHXQMFUCHGBD-NRFPMOEYSA-N	Yes	NA	461.132	2
9897518	Glycyrrhizic acid			C42H62O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C	LPLVUJXQOOQHMX-WNJLEGMWSA-N	No	3.7	822.404	0
9845151	UNII-88SD2J5ZNX			C23H38N2O5	CCCCCCC(=O)NCC(=O)NCC1C2CCC(C1CC=CCCCC(=O)O)O2	OPZODFCEYJMBAM-QRZISYOPSA-N	No	3.2	422.278	0
9821433	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-AXFKQHSWSA-N	No	2.5	384.178	0
9615345	cefepime			C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	HVFLCNVBZFFHBT-FSJBWODESA-N	No	-0.1	480.125	0
9905058	199864-86-3			C17H17ClFN3	CC(C)C1=NC(=NC(=C1)C2=CC=C(C3=CC=CC=C32)F)N.Cl	MKJPYBJBPRFMHL-UHFFFAOYSA-N	Yes	NA	317.11	0
9832292	FORMOTEROL FUMARATE			C42H52N4O12	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O	OBRNDARFFFHCGE-PERKLWIXSA-N	Yes	NA	804.358	0
9604461	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-UBOCAARVSA-N	No	4.3	639.377	0
9848989	BUPRENORPHINE HYDROCHLORIDE			C29H42ClNO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl	UAIXRPCCYXNJMQ-HPRIMLMLSA-N	Yes	NA	503.28	0
9575839	UNII-9U2C4W7EPR			C8H10ClN3S	CN1C2=CC=CC=C2SC1=NN.Cl	OEZPVSPULCMUQB-DQMXGCRQSA-N	Yes	NA	215.028	0
9601691	Glucobrassicin		HMDB0030243	C16H20N2O9S2	C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O	DNDNWOWHUWNBCK-LDADJPATSA-N	No	-0.1	448.061	0
9548816	protoporphyrinate			C34H32N4O4-2	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O	PRFMATRBBQRQBM-UHFFFAOYSA-L	No	4.3	560.242	-2
9816926	ALENDRONATE SODIUM			C4H13NNaO7P2+	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN.[Na+]	CAKRAHQRJGUPIG-UHFFFAOYSA-N	Yes	NA	272.006	1
9919942	Lu texaphyrin			C52H72LuN5O14	CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)[O-].CC(=O)[O-].[Lu+3]	ZCISRIHHEXSWIR-UHFFFAOYSA-L	Yes	NA	1165.448	0
9798551	CHEMBL171146			C20H25N5O	CC(=O)NC1(CC1)C2=CC=C(C=C2)CN3CCN(CC3)C4=NC=CC=N4	QUVHZANTGRHKML-UHFFFAOYSA-N	No	1.4	351.206	0
9577379	(R)-sulforaphane			C6H11NOS2	CS(=O)CCCCN=C=S	SUVMJBTUFCVSAD-SNVBAGLBSA-N	No	1.4	177.028	0
9896684	u-74389g			C41H54N6O6	CC12CC=C3C(C1CCC2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=CC83C.C(=CC(=O)O)C(=O)O	ABCSSKWSUJMJCP-WQDFMEOSSA-N	Yes	NA	726.41	0
9963507	77453-01-1			C53H77N13O11S2	CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5	SDFJYGJKEXYVCG-ZZTMPEIHSA-N	No	0.4	1135.531	0
9876301	CHEMBL206710			C41H32O26	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O	QJYNZEYHSMRWBK-HXSHIISNSA-N	No	3.6	940.118	0
9963413	Caspofungin			C52H88N10O15	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	JYIKNQVWKBUSNH-UHFFFAOYSA-N	No	0.3	1092.643	0
9808654	U 83836E			C30H46Cl2N6O2	CC1=C(C(=C2CCC(OC2=C1C)(C)CN3CCN(CC3)C4=NC(=NC(=C4)N5CCCC5)N6CCCC6)C)O.Cl.Cl	KJGXSMZHYBXPIS-ZHXNKHNVSA-N	Yes	NA	592.306	0
9861752	BMOV			C12H12O7V	CC1=C(C(=O)C=CO1)O.CC1=C(C(=O)C=CO1)O.O=[V]	MJEQATZUYUGWHE-UHFFFAOYSA-N	Yes	NA	319.002	0
9966861	15-Hete			C20H32O3	CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O	JSFATNQSLKRBCI-USWFWKISSA-N	No	5.1	320.235	0
9832912	Moxidectin	D05084		C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-LSGXYNIPSA-N	No	4.3	639.377	0
9802006	Deoxyschisandrin			C24H32O6	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC	JEJFTTRHGBKKEI-KBPBESRZSA-N	No	5.3	416.22	0
9547251	(24R)-24,25-dihydroxyvitamin D2 / (24R)-24,25-dihydroxyergocalciferol			C28H44O3	CC(C=CC(C)(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	BPEQZNMKGFTMQE-LXHCYJFYSA-N	No	4.8	428.329	0
9959038	Milbemycin A4			C32H46O7	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C	VOZIAWLUULBIPN-LRBNAKOISA-N	No	3.6	542.324	0
9853375	DMP 450			C35H44N4O9S2	CS(=O)(=O)O.CS(=O)(=O)O.C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O	HINZVVDZPLARRP-YSVIXOAZSA-N	Yes	NA	728.255	0
9874402	4'-Iododoxorubicinol			C27H30INO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(CO)O)O)N)I	KLVKZKZLMNCPHM-WTNDLEHGSA-N	No	2.9	655.091	0
9808627	Proanthocyanidin A			C31H28O12	COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O	JPFCOVZKLAXXOE-NFJBMHMQSA-N	No	2.7	592.158	0
9796440	Nedaplatin			C2H8N2O3Pt	C(C(=O)[O-])[O-].N.N.[Pt+2]	GYAVMUDJCHAASE-UHFFFAOYSA-M	Yes	NA	303.018	0
9967285	Acetylshikonin			C18H18O6	CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C	WNFXUXZJJKTDOZ-HNNXBMFYSA-N	No	3.5	330.11	0
9807309	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-MMMSKXSNSA-N	No	-0.4	540.184	0
9916489	KRN5500			C28H43N7O7	CCCCCCCCCC=CC=CC(=O)NCC(=O)NC1C(C(C(OC1C(CO)O)NC2=NC=NC3=C2NC=N3)O)O	LQIPDFIUPOYMPR-WNJYDEQGSA-N	No	2.7	589.322	0
9810773	Satavaptan			C37H49N3O12S	CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5=C(C=C(C=C5)C(=O)NC(C)(C)C)OC.C(=CC(=O)O)C(=O)O	FVYUFJMPTILYEX-WLHGVMLRSA-N	Yes	NA	759.304	0
9570474	ABTS			C18H24N6O6S4	CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)[O-])CC.[NH4+].[NH4+]	OHDRQQURAXLVGJ-AXMZSLBLSA-N	Yes	NA	548.064	0
9889797	(+)-Xestospongin A			C28H50N2O2	C1CCCC2CCN3CCCC(C3O2)CCCCCCC4CCN5CCCC(C5O4)CC1	PQYOPBRFUUEHRC-FZFXNXQRSA-N	No	7.4	446.387	0
9802865	Oleandrigenin			C25H36O6	CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)O)O	IWCNCUVTGOMGKG-YOVVEKLRSA-N	No	1.9	432.251	0
9548634	Glucoraphanin			C12H23NO10S3	CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	GMMLNKINDDUDCF-RFOBZYEESA-N	No	-2.1	437.048	0
9794292	rasagiline hydrochloride			C12H14ClN	C#CCNC1CCC2=CC=CC=C12.Cl	SROCRRNUGWYRHJ-UTONKHPSSA-N	Yes	NA	207.081	0
9917490	Tubocurarine chloride			C37H41ClN2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.[Cl-]	MHXYWXHKLBMJKL-QBYKQQEBSA-N	Yes	NA	644.265	0
9874294	SCHEMBL137616			C35H39ClN4O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl	UFIXGLLGFBWKAV-UHFFFAOYSA-N	Yes	NA	646.256	0
9954768	SDZ-CPI-975			C21H45NO6P+	CCCCCCCCCCCCCCOP(=O)(O)OC(CC(=O)O)C[N+](C)(C)C	HSNUXANXVHLGQT-HXUWFJFHSA-O	No	5.3	438.298	1
9793847	Diammonium fumarate			C4H10N2O4	C(=CC(=O)[O-])C(=O)[O-].[NH4+].[NH4+]	CKKXWJDFFQPBQL-SEPHDYHBSA-N	Yes	NA	150.064	0
9867869	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-DTDWCABLSA-N	No	-1.4	440.132	0
9929176	Chromium oxalate			C6Cr2O12	C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Cr+3].[Cr+3]	UBFMILMLANTYEU-UHFFFAOYSA-H	Yes	NA	367.82	0
9589471	Cefditoren			C19H18N6O5S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	KMIPKYQIOVAHOP-OYDMTHCQSA-N	No	0.7	506.05	0
9576846	SCHEMBL3776605			C27H26N2O4	CC1=C(C2=C(CC1)C(=CC=C2)OCC(=O)O)CCON=C(C3=CC=CC=C3)C4=CN=CC=C4	VSVQEQDGOFPGAT-ORIPQNMZSA-N	No	4.8	442.189	0
9554809	PERFOSFAMIDE			C7H15Cl2N2O4P	C1COP(=O)(NC1OO)N(CCCl)CCCl	VPAWVRUHMJVRHU-VGDKGRGNSA-N	No	0.3	292.015	0
9890216	ZD 7114 hydrochloride			C22H31ClN2O6	COCCNC(=O)COC1=CC=C(C=C1)OCCNCC(COC2=CC=CC=C2)O.Cl	KCAMZVQSGDBGGF-FERBBOLQSA-N	Yes	NA	454.187	0
9823099	RU-43044			C29H34O2	CC#CC1(CCC2C1(CC=C3C2CCC4=CC(=O)CCC43CC5=CC=C(C=C5)C)C)O	NSUUUQRFPXZFLI-ZPCMSWJYSA-N	No	4.8	414.256	0
9543506	TETRAHYDROURIDINE			C9H16N2O6	C1CN(C(=O)NC1O)C2C(C(C(O2)CO)O)O	UCKYOOZPSJFJIZ-FMDGEEDCSA-N	No	-2.4	248.101	0
9568613	Perprazole			C34H36MgN6O6S2	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]	KWORUUGOSLYAGD-YPPDDXJESA-N	Yes	NA	712.199	0
9804157	rac-Acolbifene			C29H31NO4	CC1=C(C(OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O	DUYNJNWVGIWJRI-UHFFFAOYSA-N	No	5.2	457.225	0
9849808	Fesoterodine fumarate	D08923		C30H41NO7	CC(C)C(=O)OC1=C(C=C(C=C1)CO)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O	MWHXMIASLKXGBU-RNCYCKTQSA-N	Yes	NA	527.288	0
9980572	UNII-5B491RN7N2			C29H30N2O2	COC1=CC=CC=C1CC(=N)N2CC3C(C2)C(CCC3=O)(C4=CC=CC=C4)C5=CC=CC=C5	VWBOQFANCXZMAU-RPBOFIJWSA-N	No	4.7	438.231	0
9826358	Kenacourt			C25H31FO8	CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)OC(=O)C)O	XGMPVBXKDAHORN-JPWODYJLSA-N	No	1.9	478.2	0
9863342	CHEMBL69091			C24H32O2	CC(=CC(=O)O)C=CC1CC1(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	BOOOLEGQBVUTKC-YWRSBGDESA-N	No	7.3	352.24	0
9807507	Fosravuconazole	C14817		C23H20F2N5O5PS	CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)OCOP(=O)(O)O	SYTNEMZCCLUTNX-NPMXOYFQSA-N	No	2.4	547.089	0
9960551	cefpirome sulfate			C22H24N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)O.OS(=O)(=O)[O-]	RKTNPKZEPLCLSF-QHBKFCFHSA-N	Yes	NA	612.077	0
9549174	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-XZQJPUKSSA-N	No	2.5	791.482	0
9886086	Ro 28-1675			C18H22N2O3S2	CS(=O)(=O)C1=CC=C(C=C1)C(CC2CCCC2)C(=O)NC3=NC=CS3	NEQSWPCDHDQINX-MRXNPFEDSA-N	No	3.9	378.107	0
9938794	TIAMULIN FUMARATE			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-IHAONTCTSA-N	Yes	NA	609.334	0
9904788	Plomestane	D03749		C21H26O2	CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34CC#C	JKPDEYAOCSQBSZ-OEUJLIAZSA-N	No	2.8	310.193	0
9912412	K252a			C27H21N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O	KOZFSFOOLUUIGY-TZFXDJNOSA-N	No	2.8	467.148	0
644073	buprenorphine	"C08007;D07132"	HMDB0015057	C29H41NO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O	RMRJXGBAOAMLHD-IHFGGWKQSA-N	No	5	467.304	0
218721	A 230			C20H35ClN2O2	CCCCCCCCOC1=CC=CC(=C1)NC(=O)CN(CC)CC.Cl	AEHQONOBODPHAI-UHFFFAOYSA-N	Yes	NA	370.239	0
8471	TRIETHYLAMINE	C14691	HMDB0032539	C6H15N	CCN(CC)CC	ZMANZCXQSJIPKH-UHFFFAOYSA-N	No	1.4	101.12	0
56842194	Actapulgite			Al2H29Mg2O15Si4-	O.O.O.O.O.O.O.O.O.O.O.O.O.O.[OH-].[Mg].[Mg].[Al].[Al].[Si].[Si].[Si].[Si]	DGMCGTFMFPEQLT-UHFFFAOYSA-M	Yes	NA	482.992	-1
6380	Tetramethylammonium	C20292		C4H12N+	C[N+](C)(C)C	QEMXHQIAXOOASZ-UHFFFAOYSA-N	No	0.3	74.097	1
60966	TETRAMETHYLAMMONIUM HYDROXIDE			C4H13NO	C[N+](C)(C)C.[OH-]	WGTYBPLFGIVFAS-UHFFFAOYSA-M	Yes	NA	91.1	0
14768	Metasilicic acid			H2O3Si	O[Si](=O)O	IJKVHSBPTUYDLN-UHFFFAOYSA-N	No	NA	77.977	0
688042	AC1LEL7H			C11H11BrN2S	C1CSC2=NC(CN21)C3=CC=C(C=C3)Br	HTHGAIADRJRJOY-SNVBAGLBSA-N	No	2.5	281.983	0
9877537	Sodium thiophosphate			Na3O3PS	[O-]P(=S)([O-])[O-].[Na+].[Na+].[Na+]	RIFYBBXGYKFBFC-UHFFFAOYSA-K	Yes	NA	179.9	0
16129674	Cortrosyn			C136H210N40O31S	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CN=CN8)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)N	ZOEFCCMDUURGSE-CQVUSSRSSA-N	No	-7.9	2932.584	0
84019	Idremcinal	D04497		C39H69NO12	CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)C)C)C)O)(C)O	FPBKIOZMKHHNLL-CBUZSSJJSA-N	No	4.1	743.482	0
2769	cisapride	"C06910;D00274"		C23H29ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	DCSUBABJRXZOMT-UHFFFAOYSA-N	No	3.4	465.183	0
167232	Periodate			IO4-	[O-]I(=O)(=O)=O	KHIWWQKSHDUIBK-UHFFFAOYSA-M	No	-1.4	190.884	-1
3083714	Polymyxinum			C48H82N16O14	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)O)C(C)O)CCN)CCN	WGRSQPZAOZIPGC-VVYZPAMCSA-N	No	-8	1106.62	0
4868	Polymyxin B sulfate		HMDB0014919	C56H98N16O13	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	WQVJHHACXVLGBL-UHFFFAOYSA-N	No	-2.5	1202.75	0
33005	CALCIUM OXALATE	C17478		C2CaO4	C(=O)(C(=O)[O-])[O-].[Ca+2]	QXDMQSPYEZFLGF-UHFFFAOYSA-L	Yes	NA	127.942	0
14781	Durapatite	"D03303;D03922"		Ca5HO13P3	[OH-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]	XYJRXVWERLGGKC-UHFFFAOYSA-D	Yes	NA	501.676	0
2141	amifostine	C06819	HMDB0015274	C5H15N2O3PS	C(CN)CNCCSP(=O)(O)O	JKOQGQFVAUAYPM-UHFFFAOYSA-N	No	-4.5	214.054	0
17787981	GLIADIN			C29H41N7O9	C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O	HZWWPUTXBJEENE-UHFFFAOYSA-N	No	-4.5	631.297	0
4158	methylphenidate	"C07196;D04999"	HMDB0014566	C14H19NO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2	DUGOZIWVEXMGBE-UHFFFAOYSA-N	No	0.2	233.142	0
433294	LITHIUM CHLORIDE			ClLi	[Li+].[Cl-]	KWGKDLIKAYFUFQ-UHFFFAOYSA-M	Yes	NA	41.985	0
25074470	TRIPTORELIN	D06247		C64H82N18O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	VXKHXGOKWPXYNA-PGBVPBMZSA-N	No	-0.3	1310.631	0
5222465	SODIUM BUTYRATE	D08998		C4H7NaO2	CCCC(=O)[O-].[Na+]	MFBOGIVSZKQAPD-UHFFFAOYSA-M	Yes	NA	110.034	0
6050	TRIBUTYRIN	C13870	HMDB0031094	C15H26O6	CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	UYXTWWCETRIEDR-UHFFFAOYSA-N	No	2.4	302.173	0
6852390	6beta-Hydroxycortisol			C21H30O6	CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O	GNFTWPCIRXSCQF-UJXAPRPESA-N	No	0.3	378.204	0
107912	N-(2-Hydroxyethyl)valine			C7H15NO3	CC(C)C(C(=O)O)NCCO	AJNYQRXDVGKEIT-UHFFFAOYSA-N	No	-2.2	161.105	0
6629	CUMENE HYDROPEROXIDE			C9H12O2	CC(C)(C1=CC=CC=C1)OO	YQHLDYVWEZKEOX-UHFFFAOYSA-N	No	1.7	152.084	0
66249	Cortivazol	D03594		C32H38N2O5	CC1CC2C3C=C(C4=CC5=C(CC4(C3C(CC2(C1(C(=O)COC(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C	RKHQGWMMUURILY-UHRZLXHJSA-N	No	3.9	530.278	0
8027	PYRROLE	C19907	HMDB0035924	C4H5N	C1=CNC=C1	KAESVJOAVNADME-UHFFFAOYSA-N	No	0.7	67.042	0
59693	FADROZOLE	D07940		C14H13N3	C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N	CLPFFLWZZBQMAO-UHFFFAOYSA-N	No	2.1	223.111	0
1091	SELENIOUS ACID	D05814	HMDB0011119	H2O3Se	O[Se](=O)O	MCAHWIHFGHIESP-UHFFFAOYSA-N	No	NA	129.917	0
59823	SABELUZOLE	D05780		C22H26FN3O2S	CN(C1CCN(CC1)CC(COC2=CC=C(C=C2)F)O)C3=NC4=CC=CC=C4S3	IGMKTIJBFUMVIN-UHFFFAOYSA-N	No	4.6	415.173	0
62344	Acridine orange	C19315		C17H19N3	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C	DPKHZNPWBDQZCN-UHFFFAOYSA-N	No	3.4	265.158	0
92007	Triglycerol			C9H20O7	C(C(COCC(COCC(CO)O)O)O)O	AGNTUZCMJBTHOG-UHFFFAOYSA-N	No	-3.3	240.121	0
4618600	11-Maleimidoundecanoic acid			C15H23NO4	C1=CC(=O)N(C1=O)CCCCCCCCCCC(=O)O	UVZTZBRGZXIBLZ-UHFFFAOYSA-N	No	3.7	281.163	0
91750	Pyrazosulfuron-ethyl	C18444		C14H18N6O7S	CCOC(=O)C1=C(N(N=C1)C)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC	BGNQYGRXEXDAIQ-UHFFFAOYSA-N	No	0.7	414.096	0
75783	Direct Red 80			C45H26N10Na6O21S6	C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	YIQKLZYTHXTDDT-UHFFFAOYSA-H	Yes	NA	1371.898	0
5323	sulfadimethoxine	D01142	HMDB0015621	C12H14N4O4S	COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC	ZZORFUFYDOWNEF-UHFFFAOYSA-N	No	1.6	310.074	0
6713928	metampicillin	D07234		C17H19N3O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N=C)C(=O)O)C	FZECHKJQHUVANE-MCYUEQNJSA-N	No	3	361.11	0
3083711	Bacitracins zinc complex			C66H103N17O16SZn	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3C=NC=N3)CC4=CC=CC=C4.[Zn]	QSNOBVJFKSQBBD-UHFFFAOYSA-N	Yes	NA	1485.678	0
65042	Diaspirin			C18H14O8	C1=CC=C(C(=C1)C(=O)O)OC(=O)CCC(=O)OC2=CC=CC=C2C(=O)O	PREOBXYMXLETCA-UHFFFAOYSA-N	No	2	358.069	0
100658	Disuccinimidyl suberate			C16H20N2O8	C1CC(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O	ZWIBGKZDAWNIFC-UHFFFAOYSA-N	No	-0.1	368.122	0
5249080	octanedioate			C8H12O4-2	C(CCCC(=O)[O-])CCC(=O)[O-]	TYFQFVWCELRYAO-UHFFFAOYSA-L	No	2.3	172.074	-2
12173	TEREPHTHALALDEHYDE			C8H6O2	C1=CC(=CC=C1C=O)C=O	KUCOHFSKRZZVRO-UHFFFAOYSA-N	No	0.9	134.037	0
16759173	PRAVASTATIN SODIUM	D00893		C23H35NaO7	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)[O-])O)O)O.[Na+]	VWBQYTRBTXKKOG-IYNICTALSA-M	Yes	NA	446.228	0
667493	methylthiouracil	"D07231;C19265"		C5H6N2OS	CC1=CC(=O)NC(=S)N1	HWGBHCRJGXAGEU-UHFFFAOYSA-N	No	-0.2	142.02	0
5775	phentolamine	D08362	HMDB0014830	C17H19N3O	CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O	MRBDMNSDAVCSSF-UHFFFAOYSA-N	No	2.6	281.153	0
5486806	Ghrp-6			C46H56N12O6	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N	WZHKXNSOCOQYQX-PXILECETSA-N	No	1.9	872.445	0
5311181	ILOPROST	D02721		C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-ACWOEMLNSA-N	No	2.8	360.23	0
6224	Sodium citrate	D05855		C6H5Na3O7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]	HRXKRNGNAMMEHJ-UHFFFAOYSA-K	Yes	NA	257.973	0
5283662	Episterol			C28H46O	CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C	BTCAEOLDEYPGGE-JVAZTMFWSA-N	No	8.4	398.355	0
440371	Fecosterol	C04525		C28H46O	CC(C)C(=C)CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C	SLQKYSPHBZMASJ-QKPORZECSA-N	No	8.1	398.355	0
6097028	AMMONIUM SULFATE	D08853		H8N2O4S	[NH4+].[NH4+].[O-]S(=O)(=O)[O-]	BFNBIHQBYMNNAN-UHFFFAOYSA-N	Yes	NA	132.02	0
24769	Polybrene	C11205		C13H30Br2N2	CN(C)CCCCCCN(C)C.C(CBr)CBr	KZKAYEGOIJEWQB-UHFFFAOYSA-N	Yes	NA	374.076	0
441199	cefoxitin	"C06887;D02345"	HMDB0015426	C16H17N3O7S2	COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3	WZOZEZRFJCJXNZ-ZBFHGGJFSA-N	No	0	427.051	0
17134	SULFADOXINE	"C07630;D00580"	HMDB0015413	C12H14N4O4S	COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	PJSFRIWCGOHTNF-UHFFFAOYSA-N	No	0.7	310.074	0
4993	pyrimethamine	"C07391;D00488"	HMDB0014350	C12H13ClN4	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	WKSAUQYGYAYLPV-UHFFFAOYSA-N	No	2.7	248.083	0
60169	Doxacurium	C07549	HMDB0015266	C56H78N2O16+2	C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C	GBLRQXKSCRCLBZ-UHFFFAOYSA-N	No	7.4	1034.535	2
466959	Inhibitor 2			C29H40N4O7S	CC(C)CCN(CC(C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(=O)N1)CC(=O)N)O)S(=O)(=O)C3=CC=CC=C3	HOUHLOFMBSYNBO-KKUQBAQOSA-N	No	1.7	588.262	0
50194	ceftizoxime			C13H13N5O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O	NNULBSISHYWZJU-LDYMZIIASA-N	No	0	383.036	0
108074	52450-18-7			C10H15N3O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N	ADVCGXWUUOVPPB-XLPZGREQSA-N	No	-1	241.106	0
445114	phosphoramidon	C00563		C23H34N3O10P	CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O	ZPHBZEQOLSRPAK-XLCYBJAPSA-N	No	-0.2	543.198	0
3132	THIORPHAN	C01619		C12H15NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O	LJJKNPQAGWVLDQ-UHFFFAOYSA-N	No	1.3	253.077	0
57461922	prolyl			C5H8NO	C1CC(NC1)[C]=O	PQJJPMUXPWHMDX-YFKPBYRVSA-N	No	-0.2	98.061	0
6438153	Palmitoyl rhizoxin			C51H77NO10	CCCCCCCCCCCCCCCC(=O)OC1CC(OC(=O)C2C(O2)CC3CC(C(C=CC4C1(O4)C)C)OC(=O)C3)C(C)C(C(=CC=CC(=CC5=COC(=N5)C)C)C)OC	ZFYKZAKRJRNXGF-XRZRNGJYSA-N	No	13.4	863.555	0
14030006	CASTOR OIL			C57H104O9	CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)OC(=O)CCCCCCCC=CCC(CCCCCC)O)O	ZEMPKEQAKRGZGQ-AAKVHIHISA-N	No	17.8	932.768	0
5353788	molsidomine	D01320		C9H14N4O4	CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]	XLFWDASMENKTKL-UHFFFAOYSA-N	No	2.2	242.102	0
5329	sulfamethoxazole	"C07315;D00447"	HMDB0015150	C10H11N3O3S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N	JLKIGFTWXXRPMT-UHFFFAOYSA-N	No	0.9	253.052	0
439920	N-D-Ribosylpyrimidine	C03169		C9H13N2O4+	C1=CN=C[N+](=C1)C2C(C(C(O2)CO)O)O	UAGYHIZGHDGMCY-FNCVBFRFSA-N	No	-1.3	213.088	1
72358	68724-11-8			C8H12N2O4	CC1=CN(C(=O)NC1=O)COCCO	ATKOZYBRBNGECU-UHFFFAOYSA-N	No	-1.3	200.08	0
18343	doxifluridine	"C12739;D01309"	HMDB0060406	C9H11FN2O5	CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O	ZWAOHEXOSAUJHY-ZIYNGMLESA-N	No	-1.7	246.065	0
24742074	Phosphatidylinositol 4,5-bisphosphate			C47H80O19P3-5	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	CNWINRVXAYPOMW-WJUYXORRSA-I	No	7.9	1041.451	-5
5768	Quinidine sulfate			C40H50N4O8S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O	RONWGALEIBILOG-QJEGDNEGSA-N	Yes	NA	746.335	0
441264	3-hydroxyquinine		HMDB0001091	C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O	BSRUJCFCZKMFMB-ZNYHDOEXSA-N	No	1.8	340.179	0
59757	TEPOXALIN	"D06075;C18362"		C20H20ClN3O3	CN(C(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)O	XYKWNRUXCOIMFZ-UHFFFAOYSA-N	No	3.4	385.119	0
54892	quinapril	"C07398;D03752"	HMDB0015019	C25H30N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O	JSDRRTOADPPCHY-HSQYWUDLSA-N	No	1.2	438.215	0
86137	Imazamox	C18598		C15H19N3O4	CC(C)C1(C(=O)NC(=N1)C2=NC=C(C=C2C(=O)O)COC)C	NUPJIGQFXCQJBK-UHFFFAOYSA-N	No	0.9	305.138	0
4345065	growth hormone releasing hexapeptide			C46H56N12O6	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N	WZHKXNSOCOQYQX-UHFFFAOYSA-N	No	1.9	872.445	0
73981	MAGNESIUM HYDROXIDE	C07876		H2MgO2	[OH-].[OH-].[Mg+2]	VTHJTEIRLNZDEV-UHFFFAOYSA-L	Yes	NA	57.991	0
5282165	josamycin	"C12662;D01235"	HMDB0015418	C42H69NO15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	XJSFLOJWULLJQS-NGVXBBESSA-N	No	2.9	827.467	0
62920	Diltiazem hydrochloride	D00616		C22H27ClN2O4S	CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl	HDRXZJPWHTXQRI-BHDTVMLSSA-N	Yes	NA	450.138	0
107891	N-Desmethyldiltiazem			C21H24N2O4S	CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCNC)C3=CC=C(C=C3)OC	YOMLDISQSWWYOT-UXHICEINSA-N	No	2.6	400.146	0
17432	Etridiazole	C18460		C5H5Cl3N2OS	CCOC1=NC(=NS1)C(Cl)(Cl)Cl	KQTVWCSONPJJPE-UHFFFAOYSA-N	No	2.5	245.919	0
16129703	Desirudin			C287H440N80O110S6	CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)N6CCCC6C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC7=CN=CN7)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)N9CCCC9C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C	XYWBJDRHGNULKG-OUMQNGNKSA-N	No	-40.1	6961.972	0
66265	Dexfenfluramine	D07805	HMDB0015322	C12H16F3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	DBGIVFWFUFKIQN-VIFPVBQESA-N	No	3.4	231.123	0
9815618	(S)-Norfenfluramine			C10H12F3N	CC(CC1=CC(=CC=C1)C(F)(F)F)N	MLBHFBKZUPLWBD-ZETCQYMHSA-N	No	2.5	203.092	0
9843941	Ketoprofen lysinate	D08102		C22H28N2O5	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O.C(CCN)CC(C(=O)O)N	VHIORVCHBUEWEP-ZSCHJXSPSA-N	Yes	NA	400.2	0
3038502	Safinamide mesylate	D10191		C18H23FN2O5S	CC(C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F.CS(=O)(=O)O	YKOCHIUQOBQIAC-YDALLXLXSA-N	Yes	NA	398.131	0
4495	nimesulide	D01049		C13H12N2O5S	CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2	HYWYRSMBCFDLJT-UHFFFAOYSA-N	No	2.6	308.047	0
3371	flufenamic acid	"C13038;D01581"		C14H10F3NO2	C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F	LPEPZBJOKDYZAD-UHFFFAOYSA-N	No	5.2	281.066	0
3059	diflunisal	"C01691;D00130"	HMDB0014999	C13H8F2O3	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	HUPFGZXOMWLGNK-UHFFFAOYSA-N	No	4.4	250.044	0
4553	ns-398			C13H18N2O5S	CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2CCCCC2	KTDZCOWXCWUPEO-UHFFFAOYSA-N	No	2.9	314.094	0
65777	Etofibrate	D07187		C18H18ClNO5	CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl	XXRVYAFBUDSLJX-UHFFFAOYSA-N	No	3.5	363.087	0
2467	Buflomedil	D07176		C17H25NO4	COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC	OWYLAEYXIQKAOL-UHFFFAOYSA-N	No	2.3	307.178	0
6420013	Buflomedil hydrochloride			C17H26ClNO4	COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC.Cl	ZDPACSAHMZADFZ-UHFFFAOYSA-N	Yes	NA	343.155	0
22833567	Allopregnanolone			C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-JMTGGFPBSA-N	No	4.9	318.256	0
9823233	UNII-SM5YJ88LTU			C18H18ClMnN2O4	COC1=CC=CC(=C1[O-])C=NCCN=CC2=C(C(=CC=C2)OC)[O-].[Cl-].[Mn+3]	YUZJJFWCXJDFOQ-UHFFFAOYSA-K	Yes	NA	416.034	0
9888002	CHEMBL165617			C22H26N2O6	C1=CC=C(C=C1)CCC(C(=O)O)NC(CC2=CC=CC=C2)C(=O)NCC(C(=O)O)O	QAQRHURCJWHRJU-FHWLQOOXSA-N	No	-0.3	414.179	0
9806689	CHEMBL1628268			C27H29Cl2FN2OS	CC1=C(C=C(C=C1)C(CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=CC(=C(C=C4Cl)OC)C)F.Cl	BMXALUHUEGRRCH-JIDHJSLPSA-N	Yes	NA	518.136	0
9577021	Solafur			C10H7KN4O5	C1C(=NC(=O)N1N=CC=CC2=CC=C(O2)[N+](=O)[O-])[O-].[K+]	ZKIAXFGFUSGPGQ-NGTWICJZSA-M	Yes	NA	302.005	0
9909776	Flesinoxan			C22H26FN3O4	C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=C4C(=CC=C3)OC(CO4)CO	NYSDRDDQELAVKP-GOSISDBHSA-N	No	2	415.191	0
9827103	Nikkomycin			C20H25N5O10	CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N	WWJFFVUVFNBJTN-XFLRIWDHSA-N	No	-5.6	495.16	0
9887869	UNII-TM1S7YDA00			C17H15BrFNO3S	C1CC2=C(C(C3=C(N2)CCS3(=O)=O)C4=CC(=C(C=C4)F)Br)C(=O)C1	LHVKVMMIMWOYFR-HNNXBMFYSA-N	No	2.3	410.994	0
9941095	Lapatinib Ditosylate			C43H42ClFN4O10S3	CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl	UWYXLGUQQFPJRI-UHFFFAOYSA-N	Yes	NA	924.174	0
9884029	Dothiepin HCl			C19H22ClNS	CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.Cl	XUPZAARQDNSRJB-SJDTYFKWSA-N	Yes	NA	331.116	0
9928898	U-75302			C22H35NO3	CCCCCC=CCC(C=CC1=NC(=CC=C1)CC(CCCCO)O)O	JNBOAUIJLDEICX-HOVIKNKYSA-N	No	4.1	361.262	0
9838802	O-Desmethyl Tramadol Hydrochloride			C15H24ClNO2	CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O.Cl	IRGWVAWLHXDKIX-PBCQUBLHSA-N	Yes	NA	285.15	0
9920401	UNII-8L3LWO8VZ3			CaFO3P	[O-]P(=O)([O-])F.[Ca+2]	GFIKIVSYJDVOOZ-UHFFFAOYSA-L	Yes	NA	137.919	0
9847786	Tolterodine tartrate			C26H37NO7	CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O	TWHNMSJGYKMTRB-VEIFNGETSA-N	Yes	NA	475.257	0
9861452	SCHEMBL41816			C11H19NO7S	CC(C)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O	KSADBGVWHQJPAL-UHFFFAOYSA-N	Yes	NA	309.088	0
9587900	Anp 4364			C19H26Cl2N2O6S	CCN(CC)CCON=C(C1=C(C(=C(C=C1)OC)Cl)Cl)C2=CC=CO2.CS(=O)(=O)O	HHHSOVIIMAPTHS-GOSREXKOSA-N	Yes	NA	480.089	0
9826324	189894-57-3	D06204		C21H35NO9S	CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O.CS(=O)(=O)O.O.O.O	LUILKELNVBKKTG-ZOZJKLBQSA-N	Yes	NA	477.203	0
9578573	Cefovecin			C17H19N5O6S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C4CCCO4)C(=O)O	ZJGQFXVQDVCVOK-LTRDADOWSA-N	No	-0.9	453.078	0
9547354	calcipotriene			C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-GGXBZCKASA-N	No	4.3	412.298	0
9805498	prednisolone sodium phosphate			C21H29Na2O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=CC34C)O.[Na].[Na]	ZXUCCRQGCTXZCF-OJJGEMKLSA-N	Yes	NA	486.14	0
9811830	(Phe2,Orn8)-oxytocin			C42H65N13O11S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)N)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	DHMCDFJJCGVQSC-OVCMMVBBSA-N	No	-4.1	991.437	0
9886484	Stachybotrydial			C23H30O5	CC1CCC2C(C(CCC2(C13CC4=C(C=C(C(=C4O3)C=O)C=O)O)C)O)(C)C	WIGGVNIABVHHCS-QJAXDWLUSA-N	No	3.8	386.209	0
9832706	Avermectin A1a			C49H74O14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AFSHKCWTGFDXJR-SQOHEDJBSA-N	No	4.4	886.508	0
9867949	UNII-GA0E7U1R52			C25H31NO4S	CC1(C2CC(C(C1C2)NC(=O)C3=CSC4=C3C=C(C=C4)O)CC=CCCCC(=O)O)C	ZXBHFWFKSIYJEK-MFJOXFORSA-N	No	5.2	441.197	0
9917600	SCHEMBL7367055			C30H35Cl2N3O9	CCOC(=O)CC(C(=O)COC(=O)C1=C(C=CC=C1Cl)Cl)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)OCC2=CC=CC=C2	VMKPCENEHPIWJT-MNDLBQGCSA-N	No	4.7	651.175	0
9937618	Pixantrone maleate	D09654		C25H27N5O10	C1=CC(=C2C(=C1NCCN)C(=O)C3=C(C2=O)C=NC=C3)NCCN.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	SVAGFBGXEWPNJC-SPIKMXEPSA-N	Yes	NA	557.176	0
9868219	Tilorone hydrochloride			C25H35ClN2O3	CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC.Cl	IRHBANNTGULQJF-UHFFFAOYSA-N	Yes	NA	446.234	0
9831641	CHEMBL2115415			C34H38Cl2N2O6S	COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOC(C2)(CCN3CCC4(CC3)C5=CC=CC=C5CS4=O)C6=CC(=C(C=C6)Cl)Cl	RWSBBXFLRGQFQP-RKCQUONGSA-N	No	4.7	672.183	0
9822866	carmoxirole hydrochloride			C24H27ClN2O2	C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O.Cl	LRJUHOBITQUXIO-UHFFFAOYSA-N	Yes	NA	410.176	0
9794103	28166-41-8			C10H7NO3	C1=CC(=CC=C1C=C(C#N)C(=O)O)O	AFVLVVWMAFSXCK-YVMONPNESA-N	No	1.4	189.043	0
9939594	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-ZTCXGQLRSA-N	No	-1.3	665.305	0
9987446	3,5-Dipalmitoyl-fudr			C41H71FN2O7	CCCCCCCCCCCCCCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)F)OC(=O)CCCCCCCCCCCCCCC	BJLOKZVEONMGKJ-HKIDPNTFSA-N	No	14.1	722.525	0
9881826	FERRIC AMMONIUM CITRATE			C6H11FeNO7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.N.[Fe]	PLKYGPRDCKGEJH-UHFFFAOYSA-N	Yes	NA	264.988	0
9937014	217480-27-8			C33H36N4O3	CC(COC(=O)C(CCCCN)NC(=O)CC1=C(NC2=C1C=CC3=CC=CC=C32)C4=CC5=CC=CC=C5C=C4)N	NFVRGDRCCNEGBS-KCWXNJEJSA-N	No	5	536.279	0
9807916	Carmine			C22H20O13	CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	DGQLVPJVXFOQEV-TXLRMCOBSA-N	No	0.5	492.09	0
9798764	CHEMBL2111553			C17H14ClN5O2	CC1=NC2=C(O1)C=C(C=C2)NC(=O)NC3=C4C(=NC=C3)C=CC=N4.Cl	BKZHSJNLPPAJKB-UHFFFAOYSA-N	Yes	NA	355.084	0
9826391	S20244			C26H39ClN2O4	CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C3CC4=C(C=CC=C4OC)OC3.Cl	QYFHCFNBYQZGKW-BDQAORGHSA-N	Yes	NA	478.26	0
9895264	Combretastatin			C18H22O6	COC1=C(C=C(C=C1)CC(C2=CC(=C(C(=C2)OC)OC)OC)O)O	LGZKGOGODCLQHG-CYBMUJFWSA-N	No	2.6	334.142	0
9548796	GLYCOCHENODEOXYCHOLIC ACID			C26H42NO5-	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-GYPHWSFCSA-M	No	4.9	448.306	-1
9926325	Melperone hydrochloride	D08172		C16H23ClFNO	CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F.Cl	MQHYXXIJLKFQGY-UHFFFAOYSA-N	Yes	NA	299.145	0
9855833	R-(-)-Desmethyldeprenyl hydrochloride			C12H16ClN	CC(CC1=CC=CC=C1)NCC#C.Cl	KJZZTCSJZCYCQS-RFVHGSKJSA-N	Yes	NA	209.097	0
9817134	LY 215490			C13H21N5O2	C1CC2CNC(CC2CC1CCC3=NNN=N3)C(=O)O	ZXFRFPSZAKNPQQ-ZRUFSTJUSA-N	No	-0.8	279.17	0
9861112	SCHEMBL8983347			C18H25N3O	CCCN(CCC)C1CC2=CNC3=C2C(=C(C=C3)C(=O)N)C1	YTOJFUORFUYGSV-CYBMUJFWSA-N	No	3.1	299.2	0
9907685	Ro-44-3888			C18H24N4O5	CC(C(=O)N1CCC(CC1)OCC(=O)O)NC(=O)C2=CC=C(C=C2)C(=N)N	BHOGTSLQMNCJHA-NSHDSACASA-N	No	0.1	376.175	0
9855144	BIM 23197			C57H81N13O13S3	CCC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NS(=O)(=O)CCN6CCN(CC6)CCO)C(=O)NC(C(C)O)C(=O)N	ABXKTKZCYNKQOZ-RPPDHWCPSA-N	No	0	1251.524	0
9939466	Levosemotiadil			C33H36N2O10S	CN1C2=CC=CC=C2SC(C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5.C(=CC(=O)O)C(=O)O	DIEJEELGDWGUCV-NQTKYQIASA-N	Yes	NA	652.209	0
9884975	DODECYLTRIMETHYLAMMONIUM IODIDE			C15H34IN	CCCCCCCCCCCC[N+](C)(C)C.[I-]	YIFWXQBNRQNUON-UHFFFAOYSA-M	Yes	NA	355.174	0
9549262	UDP-alpha-D-Galactose			C15H22N2O17P2-2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-ABVWGUQPSA-L	No	-6.5	564.039	-2
9798229	1449-61-2			C21H28O4	CC(=O)OC1CCC2(C3CCC4(C(C3C(=O)C=C2C1)CCC4=O)C)C	VVSMJVQHDZUPIL-XFKPDKBWSA-N	No	2.6	344.199	0
9869458	CHEMBL2440929			C27H31N5O3	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O	KUWBXRGRMQZCSS-QHCPKHFHSA-N	No	2.5	473.243	0
9893517	Thiamine triphosphate			C12H20ClN4O10P3S	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O.[Cl-]	QQGUUJDJIKOGLR-UHFFFAOYSA-N	Yes	NA	539.98	0
9872389	UNII-ER33G946JT			C26H42N4O5S2	CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)CC34CCC(C3(C)C)CC4NC(=O)C(CCS(=O)(=O)C)N	MWIASLNTAGRGGA-ZJPWWDJASA-N	No	2.1	554.26	0
9953769	300816-15-3			C25H27N3O3	CC1=CC2=C(C=C1)NC(=O)OC23CCN(CC3)CCC4=C(OC(=N4)C5=CC=CC=C5)C	ODNICNWASXKNNQ-UHFFFAOYSA-N	No	4.3	417.205	0
9875331	Ecteinascidin 729			C38H41N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	UPGCDKVJPIRNTG-BUURXMNCSA-N	No	2.9	747.246	0
9884623	RS-93427-007			C21H30O4	C1CCC(CC1)C(C#CC2C(CCC3C2CC3=CCCC(=O)O)O)O	LOWIKMYPLIPDBI-ZMQCFRBHSA-N	No	2.6	346.214	0
9938823	KF24345			C31H39ClN6O5	CCOC1=C(C=C2C(=C1)C(=NC(=N2)N3CCOCC3)N4CCC(CC4)N5C(=O)C6=C(C=CC(=C6)C)N(C5=O)C)OCC.Cl	XORSKPONEBPJTN-UHFFFAOYSA-N	Yes	NA	610.267	0
9937829	Valnemulin			C31H52N2O5S	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C	LLYYNOVSVPBRGV-YZMOAOIFSA-N	No	5.3	564.36	0
9578474	NSC 32946			C5H18Cl2N8O2	CC(=NN=C(N)N)C=NN=C(N)N.O.O.Cl.Cl	WTJBHEZHUNHLJR-RRFWXCNOSA-N	Yes	NA	292.093	0
9881728	Llu-alpha			C15H20O4	CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O	VMJQLPNCUPGMNQ-HNNXBMFYSA-N	No	2.8	264.136	0
9578071	Methiin			C4H9NO3S	CS(=O)CC(C(=O)O)N	ZZLHPCSGGOGHFW-KTCWOMIQSA-N	No	-4.3	151.03	0
9840324	ETOMOXIR			C17H23ClO4	CCOC(=O)C1(CO1)CCCCCCOC2=CC=C(C=C2)Cl	DZLOHEOHWICNIL-QGZVFWFLSA-N	No	4.3	326.128	0
9820433	SC 57461A			C20H26ClNO3	CN(CCCOC1=CC=C(C=C1)CC2=CC=CC=C2)CCC(=O)O.Cl	SBBJJLDNKNNWFJ-UHFFFAOYSA-N	Yes	NA	363.16	0
9974417	6-O-Demethyl Griseofulvin			C16H15ClO6	CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)O)Cl)OC	SYNGDIBHUPXIQA-QZTNRIJFSA-N	No	1.9	338.056	0
9571083	Aprikalim			C12H16N2OS2	CNC(=S)C1(CCCCS1=O)C2=CN=CC=C2	GKEMHVLBZNVZOI-SJKOYZFVSA-N	No	1.2	268.07	0
9831444	Bulaquine			C21H27N3O3	CC(CCCNC(=C1CCOC1=O)C)NC2=C3C(=CC(=C2)OC)C=CC=N3	ADCOUXIGWFEYJP-SDXDJHTJSA-N	No	4.4	369.205	0
9894460	CHEMBL8978			C28H29NO8S	CCCC1=C(C=CC(=C1)C(=O)O)OC(C2=CC3=C(C=C2)OCO3)C(=O)NS(=O)(=O)C4=CC=C(C=C4)C(C)C	JPPYWKVKLSBQJM-UHFFFAOYSA-N	No	5.9	539.161	0
9804433	227088-94-0			C24H21N3O5S	C1C(=O)N(C(=O)S1)C(CCC2=CC=NC=C2)COC3=CC=C(C=C3)C4=CC(=CC=C4)[N+](=O)[O-]	VQEHBLGYANQWEA-UHFFFAOYSA-N	No	4.7	463.12	0
9978336	enprostil			C23H28O6	COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O	PTOJVMZPWPAXER-FPXSIRDUSA-N	No	1.3	400.189	0
9852558	NK-611 hydrochloride			C31H38ClNO12	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)N(C)C)O.Cl	PYLTTZZOZBYUEI-YRQLFVATSA-N	Yes	NA	651.208	0
9856782	UNII-JA6JYO433E			C6H8O8	C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O	ZMJBYMUCKBYSCP-AWFVSMACSA-N	No	-2.6	208.022	0
9576089	556-27-4			C6H11NO3S	C=CCS(=O)CC(C(=O)O)N	XUHLIQGRKRUKPH-DYEAUMGKSA-N	No	-3.5	177.046	0
9963687	HYODEOXYCHOLIC ACID		HMDB0000733	C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-CDONHWFASA-N	No	4.9	392.293	0
9934492	TROSPECTOMYCIN SULFATE			C17H32N2O11S	CCCCC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.OS(=O)(=O)O	CEBCZKQVZZWYPV-UAINHTBVSA-N	Yes	NA	472.173	0
9805987	U-91502			C22H34N2O7P2	CCOP(=O)(C(CCC1=NC(=CC(=O)N1C)C2=CC=CC=C2)P(=O)(OCC)OCC)OCC	NJNIMDZCZOAOJW-UHFFFAOYSA-N	No	1.5	500.184	0
9933439	Noscapine hydrochloride			C22H24ClNO7	CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.Cl	MFLVZFXCSKVCSH-URBRKQAFSA-N	Yes	NA	449.124	0
9844747	Flesinoxan			C22H26FN3O4	C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=C4C(=CC=C3)OC(CO4)CO	NYSDRDDQELAVKP-UHFFFAOYSA-N	No	2	415.191	0
9588170	Gemifloxacin mesylate	D02471		C19H24FN5O7S	CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F.CS(=O)(=O)O	JIYMVSQRGZEYAX-CWUUNJJBSA-N	Yes	NA	485.138	0
9976794	MK-912			C20H26ClN3O2	CN1CCC2(CCN3CCC4=C(C3C2)OC5=CC=CC=C45)N(C1=O)C.Cl	ALYCEQJIRFYVGE-UHFFFAOYSA-N	Yes	NA	375.171	0
9831891	UNII-DL1TR6W6VM			C28H46CuN12O8	C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)[O-])NC(=O)CN.C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)[O-])NC(=O)CN.[Cu+2]	YINACRBQQGZRRM-XTQNZXNBSA-L	Yes	NA	741.286	0
9963391	15-cis-Phytoene	C05421		C40H64	CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C	YVLPJIGOMTXXLP-BHLJUDRVSA-N	No	15.3	544.501	0
9875677	Cotton blue			C37H27N3Na2O9S3	C1=CC(=CC=C1[C+](C2=CC=C(C=C2)NC3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]	CLNCBBVMOQOIPF-UHFFFAOYSA-L	Yes	NA	799.07	0
9802237	HOE694			C15H24N4O6S2	CS(=O)(=O)C1=C(C=CC(=C1)C(=O)N=C(N)N)N2CCCCC2.CS(=O)(=O)O	ASHWBAACVZKOAX-UHFFFAOYSA-N	Yes	NA	420.114	0
9898353	SB-710411			C54H66Cl2N12O8S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(=O)NC(CC6=CC=C(C=C6)Cl)C(=O)N	HUDNCNKRBYKWKH-RDZOQIRMSA-N	No	4	1144.395	0
9863987	SCHEMBL9551746			C23H26O4	CC1=CC2=C(C=C1C(=O)OC3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C	XUBZEGVXYCHVGW-UHFFFAOYSA-N	No	6.4	366.183	0
9957179	SM-20302			C22H27N5O6S	CCC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C=C2)C(=N)N)C(=O)O	YHPJWEBFMVJNND-SFHVURJKSA-N	No	0.5	489.168	0
9866696	aloin			C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-CGISPIQUSA-N	No	-0.1	418.126	0
9567933	Dimethyl-PGE2-pbase			C30H43N3O6	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CC=CCCCC(=O)OC2=CC=C(C=C2)C=NNC(=O)N)O)O	PKMLAURFVOXJGV-UCVYYBDESA-N	No	3.8	541.315	0
9955498	Sch 58053			C26H23ClFNO3	C1CC(CCC12C(N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)O)(C5=CC=C(C=C5)Cl)O	DPZUDTYEZMUJDW-GMUMFXLYSA-N	No	4.6	451.135	0
9883778	WAY-133537			C19H23N3O2	CCC1=C(C=CC(=C1)C#N)NC2=C(C(=O)C2=O)NC(C)C(C)(C)C	KDOHDKFUZYPGPN-LLVKDONJSA-N	No	4.2	325.179	0
9934120	UNII-V38C3R6QLT			C25H37NO5S	CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(C(=C2CCC(OC2=C1C)(C)CC[N+](C)(C)C)C)O	OCKUZZXXLQTSON-FERBBOLQSA-N	Yes	NA	463.239	0
9913629	UNII-IF979JQU3S			C26H31N5O3S	CN(C1CCCC1)C(=O)C(CC2=CC=C(C=C2)C(=NN)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3	ZPDICRPCOSQEDS-DEOSSOPVSA-N	No	3.7	493.215	0
9996256	20-Fluoroarachidonic acid			C20H31FO2	C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCF	SYCLRLSYDSKRQU-DTLRTWKJSA-N	No	5.7	322.231	0
9877482	29745-04-8			C8H8O4	C1CC2C3C(C1O2)C(=O)OC3=O	JAABVEXCGCXWRR-FBXFSONDSA-N	No	-0.1	168.042	0
9908783	IC-87114			C22H19N7O	CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C4N=CN=C5N	GNWHRHGTIBRNSM-UHFFFAOYSA-N	No	2.8	397.165	0
9852176	cefodizime sodium	D01863		C20H18N6Na2O7S4	CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-])CC(=O)[O-].[Na+].[Na+]	WBOBLQIRACJNPA-AEKYOGSZSA-L	Yes	NA	627.992	0
9826542	Olamufloxacin mesilate	D09840		C21H27FN4O6S	CC1=C(C(=C(C2=C1N(C=C(C2=O)C(=O)O)C3CC3)N)F)N4CC(C5(C4)CC5)N.CS(=O)(=O)O	QCRMQMNCFYYEFX-UTONKHPSSA-N	Yes	NA	482.164	0
9839852	Abn-cbd			C21H30O2	CCCCCC1=CC(=CC(=C1C2C=C(CCC2C(=C)C)C)O)O	YWEZXUNAYVCODW-UHFFFAOYSA-N	No	6.5	314.225	0
9865037	SCHEMBL6935065			C23H17NO3S	C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)SC4=CC=C(C=C4)C(=O)O	LUJVBUZNMXMQRK-UHFFFAOYSA-N	No	5.3	387.093	0
9889108	GW311616 hydrochloride			C19H32ClN3O4S	CC(C)C1C2C(CCN2C(=O)C=CCN3CCCCC3)N(C1=O)S(=O)(=O)C.Cl	UFCZUKYPBPXODT-OFTZGUNKSA-N	Yes	NA	433.18	0
9577491	Climacteron			C97H128N2O11	CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)CCCCCC)C.CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=NNC(=O)C(C5=CC=CC=C5)(C6=CC=CC=C6)O)CCC34C)C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	QXBPICMWCWLRHM-JOZFEFOJSA-N	Yes	NA	1497.955	0
9884746	A-331440			C22H27N3O	CN(C)C1CCN(C1)CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C#N	FXIPXWLVYIHFEP-OAQYLSRUSA-N	No	3.9	349.215	0
9871944	UNII-RVY229824B			C21H15Br2ClN2O3	COC(=O)C1=CC=CC=C1C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4Br)N)Br.Cl	MUDCDMMNYVJLEB-UHFFFAOYSA-N	Yes	NA	537.912	0
9885406	UNII-C83HW55OVT			C17H24N4O5	CN(C)C(=NC1=CC=CC=C1N2CCOCC2)N.C(=CC(=O)O)C(=O)O	FFEKJBVVAJTQST-WLHGVMLRSA-N	Yes	NA	364.175	0
9797360	SSR180711			C14H17BrN2O2	C1CN2CCC1N(CC2)C(=O)OC3=CC=C(C=C3)Br	RXLOZRCLQMJJLC-UHFFFAOYSA-N	No	2.7	324.047	0
9795446	Lanicemine dihydrochloride			C13H16Cl2N2	C1=CC=C(C=C1)C(CC2=CC=CC=N2)N.Cl.Cl	KHJHFYAGQZYCLC-GXKRWWSZSA-N	Yes	NA	270.069	0
9893800	Feloprentan			C31H32N2O6	CC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCC4=CC(=C(C=C4)OC)OC)C	CLSJNXXMIVKULC-MUUNZHRXSA-N	No	5.7	528.226	0
9831047	UNII-0BN8UEO84E			C26H40N8O10S	CCC1C(=O)N(C(C(=O)NCC(=O)NC(C(=O)NCC2=CC=CC(=C2)C(=O)N1)CC(=O)O)CCCN=C(N)N)C.CS(=O)(=O)O	CSRWGJAILKTYLJ-PWGAQZMISA-N	Yes	NA	656.259	0
9938701	PPI 0903M			C22H20N8O5S4	CCON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]	RGFBRLNVZCCMSV-BIRGHMBHSA-N	No	3.3	604.044	0
9547924	1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE			C6H13O9P	C1C(C(C(C(O1)(COP(=O)(O)O)O)O)O)O	HXRNACQBNUPKDX-ARQDHWQXSA-N	No	-4.5	260.03	0
9904411	SCHEMBL3279272			C18H12N4O	C1=CC=C2C(=C1)C=C(O2)C(C3=CC=C(C=C3)C#N)N4C=NC=N4	JMVXKKZHONWLEN-UHFFFAOYSA-N	No	3.5	300.101	0
9984535	butropium bromide			C28H38BrNO4	CCCCOC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	JABDOYKGZCPHPX-XXAHQOKLSA-M	Yes	NA	531.198	0
9838180	Avibactam			C7H11N3O6S	C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N	NDCUAPJVLWFHHB-UHFFFAOYSA-N	No	-1.8	265.037	0
9950868	CP 31398			C22H26N4O	CN(C)CCCNC1=NC(=NC2=CC=CC=C21)C=CC3=CC=C(C=C3)OC	NIHSNFSFDGHHRG-SDNWHVSQSA-N	No	4.5	362.211	0
9952396	260264-93-5			C21H33N3O4	CC(C(CCCC1=CC=CC=C1)C(=O)NC(C(=O)NC)C(C)(C)C)N(C=O)O	GHVMTHKJUAOZJP-CGTJXYLNSA-N	No	2.9	391.247	0
9543443	SPARSOMYCIN	D05905		C13H19N3O5S2	CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC	XKLZIVIOZDNKEQ-CLQLPEFOSA-N	No	-1.7	361.077	0
9846526	SCHEMBL9790761			C23H29ClN2O3S	C1CCC2(CC(=O)N(CCS2(=O)=O)CC3=CN=CC=C3)C(C1)CC4=CC=CC=C4.Cl	FURVIXUVMHIVMR-IUQUCOCYSA-N	Yes	NA	448.159	0
9568077	Arimoclomol			C14H20ClN3O3	C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])Cl)O	SGEIEGAXKLMUIZ-XUVDNFPMSA-N	No	1.2	313.119	0
9860847	Monatin			C14H16N2O5	C1=CC=C2C(=C1)C(=CN2)CC(CC(C(=O)O)N)(C(=O)O)O	RMLYXMMBIZLGAQ-HZMBPMFUSA-N	No	-2.2	292.106	0
9842085	81039-77-2			C20H28ClNO3	CCNCC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.Cl	DSWCYTSHCYXHGW-UHFFFAOYSA-N	Yes	NA	365.176	0
9852730	178419-45-9			C9H14N2O2	C1CN2CCC1C3(C2)CNC(=O)O3	TYAGAVRSOFABFO-UHFFFAOYSA-N	No	0.2	182.106	0
9829395	A-317491			C33H27NO8	C1CC(C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O	VQGBOYBIENNKMI-LJAQVGFWSA-N	No	5.3	565.174	0
9898671	UNII-BQD6E2ZXEA			C75H124N14O16	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C	RCGXNDQKCXNWLO-YUHQQKLOSA-N	No	7.4	1476.932	0
9577223	Cefovecin			C17H19N5O6S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C4CCCO4)C(=O)O	ZJGQFXVQDVCVOK-MSUXKOGISA-N	No	-0.9	453.078	0
9936566	CHEMBL2062140			C22H34N8O7	COC1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	PASMAMFMZLIBKE-JYJNAYRXSA-N	No	-5.3	522.255	0
9881989	SIB 1553A hydrochloride			C13H20ClNOS	CN1CCCC1CCSC2=CC=C(C=C2)O.Cl	RJSVKPQKXSMZMT-UHFFFAOYSA-N	Yes	NA	273.095	0
9823252	AU-006			C22H22F3N3O2	CC1=CC=CC=C1N2CCC3=C2C4=C(C(=CC=C4)OC(F)(F)F)N=C3NCCCO	NFHOOEAJZHDDNB-UHFFFAOYSA-N	No	4.6	417.166	0
9910486	SB-705498			C17H16BrF3N4O	C1CN(CC1NC(=O)NC2=CC=CC=C2Br)C3=NC=C(C=C3)C(F)(F)F	JYILLRHXRVTRSH-GFCCVEGCSA-N	No	3.8	428.046	0
9890474	Protopanaxadiol			C30H52O3	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C	PYXFVCFISTUSOO-BKYULYPYSA-N	No	7.2	460.392	0
9869652	AH 23848			C29H35NO5	C1COCCN1C2C(C(CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CCC=CCCC(=O)O	IOFUFYLETVNNRF-FKQKSGFWSA-N	No	1.6	477.252	0
9827599	Indacaterol maleate	D09319		C28H32N2O7	CCC1=C(C=C2CC(CC2=C1)NCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC.C(=CC(=O)O)C(=O)O	IREJFXIHXRZFER-PCBAQXHCSA-N	Yes	NA	508.221	0
9819927	201943-63-7			C20H19NO5	C1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O	VLZBRVJVCCNPRJ-KPHUOKFYSA-N	No	-0.2	353.126	0
9808192	SB-203347			C22H12F9NO5S	C1=CC=C(C(=C1)C(=O)O)OC2=C(C=C(C=C2)C(F)(F)F)NS(=O)(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F	VWKSVPJJPNTCFZ-UHFFFAOYSA-N	No	6.2	573.029	0
9577747	Naltrexazone			C20H25N3O3	C1CC1CN2CCC34C5C(=NN)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O	RCNYWXCENWWKDS-VTRZFGTDSA-N	No	1.9	355.19	0
9859662	KNK437			C13H11NO4	C1CN(C(=O)C1=CC2=CC3=C(C=C2)OCO3)C=O	LZGGUFLRKIMBDQ-YHYXMXQVSA-N	No	1.5	245.069	0
9919454	YM-254890			C46H69N7O15	CC1C(C(=O)OC(C(=O)N(C(=C)C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)OC)C)C(C(C)C)OC(=O)C(C(C(C)C)O)NC(=O)C)C)C)C)C)CC2=CC=CC=C2)NC(=O)C	QVYLWCAYZGFGNF-WBWCVGBTSA-N	No	2.1	959.485	0
9796721	SCHEMBL2953485			C17H14N2O2S	C1=CC=C(C=C1)CN2C3=C(C(=N2)C4=CC=C(O4)CO)SC=C3	RFTSIDQYNWFCAX-UHFFFAOYSA-N	No	2.8	310.078	0
9957997	A-85783			C29H23FN4O2S	CN(C)C(=O)N1C=C(C2=C1C=C(C=C2)C3=CC=C(C=C3)F)C(=O)C4=C5CSC(N5C=C4)C6=CN=CC=C6	YGUVFPOGHIKVPP-MUUNZHRXSA-N	No	4.6	510.153	0
9874985	Lucimycin			C36H53NO13	CCCCC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	MUAOHYJGHYFDSA-RFUYTIRJSA-N	No	0.1	707.352	0
9890958	Npc-16377			C27H34ClNO4	CC1=C(OC2=C(C1=O)C=C(C=C2)OCCCCCCN3CCC(CC3)O)C4=CC=CC=C4.Cl	GWSBQIZSTCDSLE-UHFFFAOYSA-N	Yes	NA	471.218	0
9576809	BM-13677			C13H17NO3	CCC(=NOCCCC1=CC=CC=C1)C(=O)O	TVHDNHNLJMQXMI-WYMLVPIESA-N	No	3	235.121	0
9939050	SCHEMBL4927761			C27H36N4O5S	CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N	UMUPQWIGCOZEOY-UHFFFAOYSA-N	No	1.3	528.241	0
9810424	Sporeamicin A			C37H63NO12	CCC1C2(C(=O)C(=C(O2)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)C	SZZIJYBWFJCYOX-DHWUZCQFSA-N	No	4	713.435	0
9883029	6-(7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide			C18H17N3O2	CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O	OZPFIJIOIVJZMN-UHFFFAOYSA-N	No	1.3	307.132	0
9844711	CHEMBL497392			C27H42O3	CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)C2C=C(C3CC2C3(C)C)CO)OC	CFMRIVODIXTERW-FDFHNCONSA-N	No	7.4	414.313	0
9920353	Elatoside F			C52H84O21	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C	MLIQJRVPWRKGIO-BPJZXJLTSA-N	No	1	1044.551	0
9576788	naloxazone			C19H23N3O3	C=CCN1CCC23C4C(=NN)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	XQQRNWNMEFUSMN-UTWDOOMRSA-N	No	2	341.174	0
9883032	UNII-UIB16M6D10			C10H21N5O4S	C1C(NCS1)C(=O)O.C(CC(C(=O)O)N)CN=C(N)N	JEOQACOXAOEPLX-WCCKRBBISA-N	Yes	NA	307.131	0
9690122	NSC-181815	D05441		C7H15Cl2N2O4P	C1COP(=O)(NC1OO)N(CCCl)CCCl	VPAWVRUHMJVRHU-GYKQLYQFSA-N	No	0.3	292.015	0
9905892	MDL-74721			C18H30N2O2S	CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)CS(=O)(=O)NC	QXXAPNNKWNEQPF-QGZVFWFLSA-N	No	3.4	338.203	0
9890377	2-hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid			C26H34O5S	C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2C(C(C(=O)O)O)SCCC(=O)O	PZIFPMYXXCAOCC-UHFFFAOYSA-N	No	6.3	458.213	0
9907594	PD-138312			C19H23FN4O3	CC(C)(C1CCN(C1)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F)N	WZGKUGHHTACDTE-SNVBAGLBSA-N	No	0.7	374.175	0
9960731	Asimicin			C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-UOCXRWNNSA-N	No	9.7	622.481	0
9960317	52093-25-1			C3EuF9O9S3	C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Eu+3]	TWNOVENTEPVGEJ-UHFFFAOYSA-K	Yes	NA	599.777	0
9852201	Upamostat			C32H47N5O6S	CCOC(=O)N1CCN(CC1)C(=O)C(CC2=CC=CC(=C2)C(=NO)N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C	HUASEDVYRABWCV-NDEPHWFRSA-N	No	5	629.325	0
9954841	CGP 55845 hydrochloride			C18H23Cl3NO3P	CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2=CC=CC=C2)O)O.Cl	PXQAIXBYWZBYKJ-LINSIKMZSA-N	Yes	NA	437.048	0
9941472	Lipiarmycin			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-OCTTYGFMSA-N	No	6.4	1056.425	0
9589360	Cu-Ptsm2			C8H14CuN6S2	CN(C)C(=NN=CC=NN=C(N(C)C)[S-])[S-].[Cu+2]	AZKXJNWEQKSHLL-KJOUXERUSA-L	Yes	NA	321.002	0
9958019	M40401			C23H39Cl2MnN5	CC1C2=NC(=CC=C2)C(NC3CCCCC3NCCNC4CCCCC4N1)C.Cl[Mn]Cl	SGKGFJLYKFOYDK-XBUZOHRTSA-L	Yes	NA	510.196	0
9802869	Captopril disulfide			C18H28N2O6S2	CC(CSSCC(C)C(=O)N1CCCC1C(=O)O)C(=O)N2CCCC2C(=O)O	ZWKRXBCJAUKDCI-AAVRWANBSA-N	No	1.1	432.139	0
9801915	Tfc-612			C22H38O5S	CCCCC(C)CC(C=CC1C(CC(=O)C1SCCCCCC(=O)OC)O)O	KMYUINCCFSNYPC-QHUARRPLSA-N	No	4	414.244	0
9860424	Deoxyvariolin B			C14H11N7	C1=CC2=C(N=C1)N3C(=C2C4=NC(=NC=C4)N)C=CN=C3N	JTQQDEMYPLKSDW-UHFFFAOYSA-N	No	1.7	277.108	0
9857256	Talaglumetad			C11H16N2O5	CC(C(=O)NC1(CCC2C1C2C(=O)O)C(=O)O)N	UPSXYNJDCKOCFD-QIMCWZKGSA-N	No	-3.5	256.106	0
9600413	ESTRADIOL-6 CARBOXYL-METHYL-OXIME			C20H25NO5	CC12CCC3C(C1CCC2O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O	AWARIMYXKAIIGO-FIIMHDCBSA-N	No	3	359.173	0
9898394	Glaspimod			C48H74N12O22	C1CC(=O)NC1C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C2CCC(=O)N2)C(=O)NC(CCCCN)C(=O)O	CNYIEQNFOBBXCP-CJMGQXRASA-N	No	-10.9	1170.504	0
9831800	EM-523			C38H67NO12	CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)CC)O)C)C)C)O)(C)O	UTTLXGDLSXWDJI-QZCZOBQCSA-N	No	3.7	729.466	0
9909912	Chromium nicotinate			C18H12CrN3O6	C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Cr+3]	MSPQQAUTCRWLGR-UHFFFAOYSA-K	Yes	NA	418.013	0
9573395	ZORUBICIN			C34H35N3O10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O	FBTUMDXHSRTGRV-ODQASSKESA-N	No	3.8	645.232	0
9870843	Cefditoren	"D07639;C21546"	HMDB0015199	C19H18N6O5S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	KMIPKYQIOVAHOP-YLGJWRNMSA-N	No	0.7	506.05	0
9911866	CHEMBL11157			C22H25N5O4S	CC1=CC=C(C(=O)N1CC(=O)NCC2=C(N=C(C=C2)N)C)NS(=O)(=O)CC3=CC=CC=C3	IAUCJCVFWZNVBL-UHFFFAOYSA-N	No	1.3	455.163	0
9690120	Firstcin			C19H18ClN9O5S2	CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-].Cl	NTJHUKMPVIFDNY-XFDPNJHTSA-N	Yes	NA	551.056	0
9859549	CHEMBL41263			C13H26N4	CC(C)N1CCN(C(C1)C2=NCCN2)C(C)C	UBLHYKNVKKEDSV-UHFFFAOYSA-N	No	0.7	238.216	0
9955306	SCHEMBL6897285			C26H35F3N2O	CCCCCCCN(CC1=CC=C(C=C1)CCC(C)C)C(=O)NC2=C(C=C(C=C2F)F)F	KFRPWMWQOMPNMA-UHFFFAOYSA-N	No	7.9	448.27	0
9952841	Inecalcitol			C26H40O3	CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	HHGRMHMXKPQNGF-WEZTXPJVSA-N	No	4.4	400.298	0
9576814	UNII-DNW5G2E6X0			C12H24N2O2	CC(=NOCC(CNC(C)(C)C)O)C1CC1	IYQDIWRBEQWANY-ZECSTPGPSA-N	No	0.9	228.184	0
9829253	AGN-201904			C25H25N3O8S2	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2S(=O)(=O)C4=CC=C(C=C4)OCC(=O)O)C=CC(=C3)OC	PPCGSVWOZKNPCX-UHFFFAOYSA-N	No	2.9	559.108	0
9867046	AGN 194310			C28H24O2S	CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C	LHUPKWKWYWOMSK-UHFFFAOYSA-N	No	6.9	424.15	0
9576649	Epiprogoitrin			C11H19NO10S2	C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O	MYHSVHWQEVDFQT-QSKOKFRPSA-N	No	-1.9	389.045	0
9883236	sm-20220			C12H16N4O4S	CN1C2=CC=CC=C2C=C1C(=O)N=C(N)N.CS(=O)(=O)O	PXGIIAIGMDIISF-UHFFFAOYSA-N	Yes	NA	312.089	0
9802399	Traxoprodil mesylate			C21H29NO6S	CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O.CS(=O)(=O)O	OZBWUANKVIMZIA-WRRDZZDISA-N	Yes	NA	423.172	0
9571054	Estradiol-6-cmo			C20H25NO5	CC12CCC3C(C1CCC2O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O	AWARIMYXKAIIGO-SBSUSGSLSA-N	No	3	359.173	0
9839864	89108-46-3			C14H19ClN2O2S	C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NCCCCN.Cl	WYFVKUWCEVMLOL-UHFFFAOYSA-N	Yes	NA	314.086	0
9576840	101233-99-2			C24H25N6O7S3+	C[N+]1=C2CCCC2=C(C=C1)SCC3=C(N4C(C(C4=O)NC(=O)C(=NOCC(=O)O)C5=CSC(=N5)N)SC3)C(=O)O	KAYODKQGOPMBKS-WEQDFQRJSA-O	No	0.3	605.095	1
9865178	A 61603 HYDROBROMIDE			C14H20BrN3O3S	CS(=O)(=O)NC1=C(C=CC2=C1CCCC2C3=NCCN3)O.Br	LRFLWCZMTGTUEP-UHFFFAOYSA-N	Yes	NA	389.041	0
9838997	ogt719			C10H13FN2O7	C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)CO)O)O)O)F	YHWGRVDTEORPPJ-WENHOLORSA-N	No	-2.3	292.071	0
9816959	CO 102862			C14H12FN3O2	C1=CC(=CC=C1C=NNC(=O)N)OC2=CC=C(C=C2)F	MHUUDVZSPFRUSK-RQZCQDPDSA-N	No	3.1	273.091	0
9963148	Biricodar dicitrate	D03128		C46H57N3O21	COC1=CC(=CC(=C1OC)OC)C(=O)C(=O)N2CCCCC2C(=O)OC(CCCC3=CN=CC=C3)CCCC4=CN=CC=C4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	VDMKJSJJXQDICL-ZXVJYWQYSA-N	Yes	NA	987.348	0
9595290	ZORUBICIN			C34H35N3O10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O	FBTUMDXHSRTGRV-ALTNURHMSA-N	No	3.8	645.232	0
9577984	Brasofensine sulfate			C16H22Cl2N2O5S	CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)Cl)C=NOC.OS(=O)(=O)O	MOYPZNPGNIZILM-RCPZNQFSSA-N	Yes	NA	424.063	0
9878596	145514-00-7			C9H10ClN5O3	C1C(OC(O1)CO)N2C=NC3=C2N=C(N=C3Cl)N	AHZYYPABMTXZCC-UHFFFAOYSA-N	No	-0.6	271.047	0
9925544	UNII-UCC4EQS7WL	D06100		C10H14FN3O5	C1=CN(C(=O)N=C1N)C2C(=CF)C(C(O2)CO)O.O	XPYQFIISZQCINN-QVXDJYSKSA-N	Yes	NA	275.092	0
9839990	CHEMBL2088468			C15H18F4N2O	C1CCN(CC1)CCNC(=O)C2=CC(=CC(=C2)F)C(F)(F)F	VSXLWIDIFZEXHE-UHFFFAOYSA-N	No	3.1	318.136	0
9868770	bisindolylmaleimide viii			C26H26N4O4	CC(=O)O.CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCN	VEOXVBTXROWDAH-UHFFFAOYSA-N	Yes	NA	458.195	0
9851505	Methylephedrine			C11H17NO	CC(C(C1=CC=CC=C1)O)N(C)C	FMCGSUUBYTWNDP-UMJHXOGRSA-N	No	1.7	179.131	0
9863558	UNII-64T9QZ8N2Y			C19H23N3O4	CN1C2CC(C1C3CC4=C(C(N3C2C#N)CO)C(=CC=C4)OC)C(=O)O	YGWHMSNGVVTUIT-XZTJDVGNSA-N	No	-1.7	357.169	0
9847548	11-Keto-beta-boswellic acid		HMDB0036671	C30H46O4	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	YIMHGPSYDOGBPI-YZCVQEKWSA-N	No	7.2	470.34	0
9887755	Denagliptin			C20H18F3N3O	C1C(CN(C1C#N)C(=O)C(C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)N)F	URRAHSMDPCMOTH-LNLFQRSKSA-N	No	2.8	373.14	0
9806307	CHEMBL85567			C22H21ClN4O6	C1CC2=CC(=CC3=C2N(C1CC(=O)NC4=C(C=C(C=C4)CN)OCC(=O)O)C(=O)C(=O)N3)Cl	YYEFXCPNCWKDDJ-AWEZNQCLSA-N	No	-1.3	472.115	0
9926054	BMS-345541			C14H18ClN5	CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN.Cl	MIDKPVLYXNLFGZ-UHFFFAOYSA-N	Yes	NA	291.125	0
9974626	51740-76-2			C19H32ClNO2	CC12CCC3C(C1CCC2=O)CCC4C3(CC(C(C4)N)O)C.Cl	NDDAQHROMJDMKS-XFYXLWKMSA-N	Yes	NA	341.212	0
9576002	DOXO-EMCH			C37H42N4O13	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)CCCCCN6C(=O)C=CC6=O)CO)O)N)O	OBMJQRLIQQTJLR-JRZNSJKLSA-N	No	1.3	750.275	0
9571081	Ciclosidomine			C13H20N4O3	C1CCC(CC1)C(=NC2=C[N+](=NO2)N3CCOCC3)[O-]	AJPLPOWGYORUIF-UHFFFAOYSA-N	No	3.5	280.154	0
9802488	BMS-262084			C18H31N7O5	CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N2C(C(C2=O)CCCN=C(N)N)C(=O)O	MFTQITSPGQORDA-NEPJUHHUSA-N	No	-1.9	425.239	0
9839925	CP 80633			C18H24N2O3	COC1=C(C=C(C=C1)C2CNC(=O)NC2)OC3CC4CCC3C4	LITNEAPWQHVPOK-UHFFFAOYSA-N	No	2.6	316.179	0
9839164	13-Hydroxylinoleic acid			C18H32O3	CCCCCC(=CCC=CCCCCCCCC(=O)O)O	KJXHHTPQSFDEKB-ZKMIVQISSA-N	No	5.8	296.235	0
9907628	Alniditan dihydrochloride	D02826		C17H28Cl2N4O	C1CNC(=NC1)NCCCNCC2CCC3=CC=CC=C3O2.Cl.Cl	GDNITZYKOOTAFK-QCUBGVIVSA-N	Yes	NA	374.164	0
9809340	CHEMBL441622			C39H47NO6	CC1=C(C(OC2=C1C=CC(=C2)OC(=O)C(C)(C)C)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)OC(=O)C(C)(C)C	OEKMGABCSLYWOP-PGUFJCEWSA-N	No	8.2	625.34	0
9873191	GR-63799X			C34H37NO8	C1C(C(C(C1=O)CCC=CCCC(=O)OC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3)OCC(COC4=CC=CC=C4)O)O	QQTQLHVRUZWVQZ-FCGOQBLSSA-N	No	3.9	587.252	0
9831417	ICI-200880			C30H34ClF3N4O7S	CC(C)C(C(=O)C(F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl	YGPYJEFIYYPEEE-OTKIHZFJSA-N	No	5.2	686.179	0
9926414	Bicozamycin			C12H18N2O7	CC(CO)(C(C12C(=O)NC(C(=C)CCO1)(C(=O)N2)O)O)O	WOUDXEYYJPOSNE-CWPPHPDTSA-N	No	-2.9	302.111	0
9845278	SCHEMBL8778841			C28H40O3	CCCCCCCCCOC1=C(C=C(C=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C	JNNJISNYUADHKS-STFOWMKJSA-N	No	9.7	424.298	0
9807238	YM 60828			C27H31N5O5S	CC(=N)N1CCC(CC1)OC2=CC=C(C=C2)N(CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)S(=O)(=O)CC(=O)O	NPBKHEMDWREFJJ-UHFFFAOYSA-N	No	2.5	537.205	0
9861730	ATIZORAM			C18H24N2O3	COC1=C(C=C(C=C1)C2CNC(=O)NC2)OC3CC4CCC3C4	LITNEAPWQHVPOK-FFSVYQOJSA-N	No	2.6	316.179	0
9938757	L-797,591			C38H49N5O2	CC(CCN)CC(C)(C)CNC(=O)C(CC1=CC=CC2=CC=CC=C21)NC(=O)N(CCC3=CC=CC=C3)CCC4=CC=CC=N4	MZKKCMXXGCRPGX-LMZJGDDPSA-N	No	6.8	607.389	0
9891080	SCHEMBL4023988			C22H27ClN6O4	CC1(C(C(C2=C(O1)C=CC(=C2)N)N(CC3=NN(N=N3)C)C4=CC=C(C=C4)Cl)O)C(OC)OC	URYBOPNIACOOED-VWPQPMDRSA-N	No	2.5	474.178	0
9919045	SAM-1095			C39H57N7O14	CC(C)CC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC3=CC=C(C=C3)O)N	GXFOELVLPNGXIW-KOEMHAJLSA-N	No	-2.2	847.396	0
9547326	19-Nor-vitamin D			C26H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	PKFBWEUIKKCWEW-WEZTXPJVSA-N	No	5.2	404.329	0
9909677	UNII-115755X1L7			C22H27N3O3S	CCN(CC)CCNC1=C2C(=C(C=C1)CNC=O)SC3=C(C2=O)C=C(C=C3)OC	GWLFIMOOGVXSMZ-UHFFFAOYSA-N	No	2.7	413.177	0
9833643	SCHEMBL7605979			C26H34N2O4	CN(CCCC1(CCC2=C1C=CC(=C2OC)OC)C#N)CCC3=CC(=C(C=C3)OC)OC	VLSLFQMGJUJBQJ-UHFFFAOYSA-N	No	4.4	438.252	0
9881599	U93385			C16H22N2O	CCCN1CCC2C1CCC3=CC=CC(=C23)C(=O)N	JSZBRMZCAIJCKB-JSGCOSHPSA-N	No	2.4	258.173	0
9570560	Rubidazone monohydrochloride			C34H36ClN3O10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O.Cl	NKFHKYQGZDAKMX-CBGHEUOKSA-N	Yes	NA	681.209	0
9543031	glutaryl-CoA			C26H41N7O19P3S-	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)[O-])O	SYKWLIJQEHRDNH-CKRMAKSASA-M	No	-5.2	880.139	-1
9794337	CJ-14877			C10H13NO4	CC(C(C1=CN=C(C=C1)C(=O)OC)O)O	XZXCYBBAXJQLFQ-IMTBSYHQSA-N	No	-0.1	211.084	0
9934547	OSIP-486823			C29H28FNO4	CC1=C(C2=C(C1=CC3=CC(=C(C(=C3)OC)OC)OC)C=CC(=C2)F)CC(=O)NCC4=CC=CC=C4	KATLSKIJHJJAEB-FMCGGJTJSA-N	No	5.5	473.2	0
9951187	SC-48274			C19H29ClN2O3	CC1(CC(=O)NC(=O)C1(CCCN(C)C)C2=CC(=CC=C2)OC)C.Cl	WCDCKCAPKMUVHY-UHFFFAOYSA-N	Yes	NA	368.187	0
9892792	tipepidine hibenzate	D01495		C29H27NO4S2	CN1CCCC(=C(C2=CC=CS2)C3=CC=CS3)C1.C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)O)C(=O)O	KEEAAKGKVVTPOM-UHFFFAOYSA-N	Yes	NA	517.138	0
9916730	FMRF			C29H41N7O5S	CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)N	QXYYONMTJKILDK-ZJZGAYNASA-N	No	-2.2	599.289	0
9820327	rac S 33138			C22H23N3O2	CC(=O)NC1=CC=C(C=C1)CCN2CC3COC4=C(C3C2)C=C(C=C4)C#N	ZDZWIQDJFWTDAM-NQIIRXRSSA-N	No	2.6	361.179	0
9972931	UNII-86DV1P9X7P			C18H22N2O3	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=C3C=CC=C4OC	GMKZFWHCKJSRHX-FUNVUKJBSA-N	No	3.1	314.163	0
9891399	Silidianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-KTTITIKBSA-N	No	0.8	482.121	0
9957843	SR16234			C33H47NO3	CCN(CC)CC1=CC(=C(C=C1)OCCC2CCC3C2(CCC4C3C(CC5=C4C=CC(=C5)O)C)C)OC	OHCPNHFLPCVWRG-YQOGLFJVSA-N	No	8.1	505.356	0
9886286	roxindole hydrochloride			C23H27ClN2O	C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O.Cl	ZCEPVNSWLLJECX-UHFFFAOYSA-N	Yes	NA	382.181	0
9829281	CHEMBL67037			C33H40N2O4S	CC1=CC=C(C=C1)SC(CCCCCN2CCC3=CC(=C(C=C3C2)OC)OC)(C#N)C4=CC(=C(C=C4)OC)OC	HLOQUFKUYZBZLI-UHFFFAOYSA-N	No	7	560.271	0
9856153	2-fluoro-1-methylpyridin-1-ium iodide			C6H7FIN	C[N+]1=CC=CC=C1F.[I-]	DSXKRMRFCSAUNO-UHFFFAOYSA-M	Yes	NA	238.961	0
9981176	Isoastilbin			C21H22O11	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	ZROGCCBNZBKLEL-OOHAXVOVSA-N	No	0.4	450.116	0
9803583	Org-21465			C27H43NO4	CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CC(C(C4)O)N5CCOC(C5)(C)C)C)C	HQEJMKVZYCQIIH-JJLPOIBOSA-N	No	3.2	445.319	0
9863794	LU-302146			C22H22N2O3	CC1=CC(=NC(=N1)OC(C(=O)O)C(C)(C2=CC=CC=C2)C3=CC=CC=C3)C	IUOKTIGWXRJRIQ-LJQANCHMSA-N	No	4.9	362.163	0
9919098	EMD-58265			C44H66N12O6	CCC(C)C(C(=O)NCC1=CN=C(N=C1N)C)NC(=O)CC(C(CC2CCCCC2)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC=C4)NC(=O)N5CCC(CC5)N)O	ZZXNUEGUIRQSMS-TZIIAEFSSA-N	No	3.3	858.523	0
9851758	Ceftizoxime alapivoxil hydrochloride	D09793		C22H29ClN6O8S2	CC(C(=O)NC1=NC(=CS1)C(=NOC)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)OCOC(=O)C(C)(C)C)N.Cl	AIRXGBDVYJWRGO-VBSBDVEKSA-N	Yes	NA	604.118	0
9548572	(-)-Stercobilin		HMDB0240259	C33H46N4O6	CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C	TYOWQSLRVAUSMI-MDPOYLMYSA-N	No	2.8	594.342	0
9578279	1-Ahtf			C10H15Cl2N5OS	CC(=O)NN=C(N)SC(=NC1=CC=CC=C1)N.Cl.Cl	DLMCZCZKRIENFI-UHFFFAOYSA-N	Yes	NA	323.037	0
9802991	S-12340			C24H38N2O3S	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SCCCN2CCC3(CC2)CNC(=O)O3	AQYBPUABOQSUHO-UHFFFAOYSA-N	No	5.7	434.26	0
9964188	Carbic anhydride			C9H8O3	C1C2C=CC1C3C2C(=O)OC3=O	KNDQHSIWLOJIGP-DPTVFECHSA-N	No	0.7	164.047	0
9567875	Et-Tspc			C14H20N2O3S	CCOC(=NS(=O)(=O)C1=CC=C(C=C1)C)N2CCCC2	GWGLVSHSBKMPKC-PFONDFGASA-N	No	2.8	296.119	0
9571072	Cefdaloxime			C14H15N5O6S2	COCC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	HOGISBSFFHDTRM-GHXIOONMSA-N	No	-1.2	413.046	0
9849425	Proflavine hemisulfate			C26H24N6O4S	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.OS(=O)(=O)O	YADYXCVYLIKQJX-UHFFFAOYSA-N	Yes	NA	516.158	0
9904331	T-2 Tetraol			C15H22O6	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)O)C)CO	ZAXZBJSXSOISTF-LYFQSNBGSA-N	No	-2.1	298.142	0
9891654	S-18326			C23H37BN6O5	B(C(CCCN=C(N)N)NC(=O)CN(C1CCCC1)C(=O)C(CC2=CC=CC=C2)NC(=O)C)(O)O	XSHCQGJMSFRKKN-UXHICEINSA-N	No	NA	488.292	0
9810101	Tabimorelin			C32H40N4O3	CC(C)(CC=CC(=O)N(C)C(CC1=CC2=CC=CC=C2C=C1)C(=O)N(C)C(CC3=CC=CC=C3)C(=O)NC)N	WURGZWOTGMLDJP-ZCYANPAGSA-N	No	4.2	528.31	0
9547563	(5Z,7E,22E)-(1S,3R)-24a,24b,24c-trihomo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol			C30H48O3	CC(C=CCCCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	RZLPEKINOHYZDW-IYCWODGDSA-N	No	5.8	456.36	0
9833525	Efavirenz / emtricitabine / tenofovir disoproxil			C45H53ClF4N9O19PS	CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C.C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F.C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F.C(=CC(=O)O)C(=O)O	QDRMCFDXPIEYGX-NWRGJBOJSA-N	Yes	NA	1197.254	0
9916235	A-182086			C29H39FN2O7S	CCCCCS(=O)(=O)N(CCC)CCN1CC(C(C1C2=CC(=C(C=C2)OC)F)C(=O)O)C3=CC4=C(C=C3)OCO4	JVWVTPZZEHLARL-OFEZKSIWSA-N	No	2.4	578.246	0
9953599	GR 159897			C23H27FN2O2S	COC1(CCN(CC1)CCC2=CNC3=C2C=C(C=C3)F)CS(=O)C4=CC=CC=C4	BANYJBHWTOJQDU-GDLZYMKVSA-N	No	3.4	414.178	0
9929984	S 17092			C22H28N2O2S	C1CCC2C(C1)CC(N2C(=O)C3CC3C4=CC=CC=C4)C(=O)N5CCSC5	NXSXRIHXEQSYEZ-KNJMJIDISA-N	No	3.5	384.187	0
9846431	(-)-xestospongin C			C28H50N2O2	C1CCCC2CCN3CCCC(C3O2)CCCCCCC4CCN5CCCC(C5O4)CC1	PQYOPBRFUUEHRC-HCKQMYSWSA-N	No	7.4	446.387	0
9841864	S 33138			C22H23N3O2	CC(=O)NC1=CC=C(C=C1)CCN2CC3COC4=C(C3C2)C=C(C=C4)C#N	ZDZWIQDJFWTDAM-GHTZIAJQSA-N	No	2.6	361.179	0
9837183	3,5-dimethyl-2-(3-pyridyl)thiazolidin-4-one			C10H12N2OS	CC1C(=O)N(C(S1)C2=CN=CC=C2)C	FZXAQGVGSAANBR-UHFFFAOYSA-N	No	1.1	208.067	0
9928181	ZACOPRIDE HYDROCHLORIDE			C15H21Cl2N3O2	COC1=CC(=C(C=C1C(=O)NC2CN3CCC2CC3)Cl)N.Cl	ITXVOUSORXSTQH-UHFFFAOYSA-N	Yes	NA	345.101	0
9845148	PNU 142633			C24H30N4O3	CNC(=O)C1=CC2=C(C=C1)C(OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)C(=O)N	PNTVCCRNJOGKGA-QFIPXVFZSA-N	No	1.8	422.232	0
9929600	MDL-12330A			C23H37ClN2	C1CCCCCC(=NCCCCC1)NC2CCCC2C3=CC=CC=C3.Cl	CKOPQUCSDBVAQG-UHFFFAOYSA-N	Yes	NA	376.265	0
9849910	SCH-66712			C18H19FN6	C1CN(CCN1CC2=CN=C(N2)C3=CC=CC=C3)C4=NC=C(C=N4)F	GKLMXCIEUYGUNY-UHFFFAOYSA-N	No	1.9	338.166	0
9823294	UNII-QRR9SV89XI			C22H27N3O3	CCC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N(C4C3(CCN(O4)C)C)C	ZOBDWFRKFSPCRB-UNMCSNQZSA-N	No	4.7	381.205	0
9807563	Retinol linoleate			C38H60O2	CCCCCC=CCC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	XJKITIOIYQCXQR-SCUNHAKFSA-N	No	13	548.459	0
9958472	I-AB-MECA			C18H20IN7O4	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=C(C=C4)N)I)O)O	LOGOEBMHHXYBID-MOROJQBDSA-N	No	0.2	525.062	0
9963480	BIM 23052			C61H75N11O10	CC(C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CC=CC=C6)N)O	HMTCBXPQKWFOMG-QWXJMLLVSA-N	No	2.7	1121.57	0
9915833	Morellic acid		HMDB0030734	C33H36O8	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6C4(O2)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)C	COVMVPHACFXMAX-YVLHZVERSA-N	No	5.4	560.241	0
9808248	AAP-10			C26H37N7O8	CC(C(=O)NCC(=O)N1CC(CC1C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)O)NC(=O)CN	FUNGAVFOPIPHJO-IQOMPXODSA-N	No	-2.6	575.27	0
9870067	CHEMBL71624			C22H25N5O6S	CC1=CC(=CC=C1)S(=O)(=O)NC(CNC(=O)CC2CC(=NO2)C3=CC=C(C=C3)C(=N)N)C(=O)O	MZXCMCNTHWUWQR-APWZRJJASA-N	No	0.7	487.153	0
9577162	Progesterone-20-(O-methyloxime)			C22H33NO2	CC(=NOC)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	VYLBCLACJZSBPC-RTXDEMRGSA-N	No	4.5	343.251	0
9873517	RWJ-54428			C20H20ClN7O5S4	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=C(SC(=N3)N)Cl)C(=O)O)SC4=C(C=NC=C4)CSCCN	LTUWUNMGTLOPNC-RLQAYIIJSA-N	No	-0.3	601.01	0
9868007	UNII-H28CX8CF0Z			C26H34O4S	C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2C(CC(=O)O)SCCC(=O)O	QTZPRMCKSZATQD-DEOSSOPVSA-N	No	6.9	442.218	0
9794712	GW273629			C7H15N3O4S	CC(=NCCS(=O)(=O)CC(C(=O)O)N)N	DDGULJZAQPDKQZ-LURJTMIESA-N	No	-5	237.078	0
9800750	UNII-D9H26GER62			C21H29ClFN3O	CC1=NC(=CC(=N1)OCCCCCN2CCCCC2)C3=CC=C(C=C3)F.Cl	VLYZLIWXMLUPLD-UHFFFAOYSA-N	Yes	NA	393.198	0
9573169	2-Propenyl glucosinolate			C10H17NO9S2	C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	PHZOWSSBXJXFOR-IZZDOVSWSA-N	No	-1.1	359.034	0
9794202	Slaframine			C10H18N2O2	CC(=O)OC1CCN2C1CCC(C2)N	YYIUHLPAZILPSG-UHFFFAOYSA-N	No	0	198.137	0
9874151	Drospirenone mixture with estradiol			C42H54O5	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC(=O)C=C1C3CC3C4C2CCC5(C4C6CC6C57CCC(=O)O7)C	QJUXBIVLOGRZSQ-OQMMLGNJSA-N	Yes	NA	638.397	0
9918581	Avatrombopag maleate	D10307		C33H38Cl2N6O7S2	C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)NC(=O)C4=CC(=C(N=C4)N5CCC(CC5)C(=O)O)Cl)C6=CC(=CS6)Cl.C(=CC(=O)O)C(=O)O	MISPBGHDNZYFNM-BTJKTKAUSA-N	Yes	NA	764.162	0
9915313	PNU-157706			C28H32F6N2O2	CC12CCC3C(C1CCC2C(=O)NC(C4=CC=CC=C4)(C(F)(F)F)C(F)(F)F)CCC5C3(C=CC(=O)N5)C	CUHBWKJGTVFTMR-QKONGSNMSA-N	No	5.6	542.237	0
9819017	T-0509			C18H23NO5	COC1=C(C=C(C=C1)CCNCC(C2=CC(=C(C=C2)O)O)O)OC	DIPGFXJERHNAQQ-INIZCTEOSA-N	No	1.8	333.158	0
9890319	LY-465608			C28H27NO5	CC1=C(N=C(O1)C2=CC=C(C=C2)C3=CC=CC=C3)CCOC4=CC=C(C=C4)OC(C)(C)C(=O)O	JDJHTJNBMZSSLK-UHFFFAOYSA-N	No	6.1	457.189	0
9848860	UNII-Z3XPW9JWMU			C30H29ClN2O3	COC1=CC=CC(=C1[N+](=O)[O-])C=CCN2CCC(=C3C4=CC=CC=C4C=CC5=CC=CC=C53)CC2.Cl	HUGNVHKJRQLOAZ-RVDQCCQOSA-N	Yes	NA	500.187	0
9800961	GW311616			C19H31N3O4S	CC(C)C1C2C(CCN2C(=O)C=CCN3CCCCC3)N(C1=O)S(=O)(=O)C	NDNKNUMSTIMSHQ-URZKGLGPSA-N	No	1.3	397.204	0
9547427	24-Fluorocalcitriol			C27H43FO3	CC(CCC(C(C)(C)O)F)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	IKIJCYTYFSKDCO-UKBUZQLGSA-N	No	4.9	434.32	0
9911463	180002-83-9			C23H24Cl2N2O3	CC1=C(C2=C(N1C(=O)C3=C(C(=CC=C3)Cl)Cl)C=CC(=C2)OC)CCN4CCOCC4	FSFZRNZSZYDVLI-UHFFFAOYSA-N	No	5.1	446.116	0
9829299	CHEMBL327624			C31H35N3O5S	C1COCCN1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC3=CC=CC=C3)C=CS(=O)(=O)C4=CC=CC=C4	HSZIWISHLSFWJO-PRABLTMGSA-N	No	4	561.23	0
9907532	YM-53601			C21H22ClFN2O	C1CN2CCC1C(=C(COC3=CC4=C(C=C3)C5=CC=CC=C5N4)F)C2.Cl	JWXYVHMBPISIJQ-UHFFFAOYSA-N	Yes	NA	372.14	0
9843900	CP-91149			C21H22ClN3O3	CN(C)C(=O)C(C(CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O	HINJNZFCMLSBCI-PKOBYXMFSA-N	No	3.2	399.135	0
9915131	Lapdap			C23H27Cl2N7O2S	CC(C)N=C(N)N=C(N)NC1=CC(=C(C=C1)Cl)Cl.C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	IZECLMVGGLLYTD-UHFFFAOYSA-N	Yes	NA	535.132	0
9576893	GR-69153			C20H17N5O9S2	C1C=C(N2C(S1)C(C2=O)NC(=O)C(=NOC(C3=CC(=C(C=C3)O)O)C(=O)O)C4=CSC(=N4)N)C(=O)O	ILZCDOYRDFDUPN-OFOHYGNPSA-N	No	0.6	535.047	0
9936388	SB-743921			C31H33ClN2O3	CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=C(C(=O)C3=C(O2)C=C(C=C3)Cl)CC4=CC=CC=C4)C(C)C	PGXYIBJJCLWJST-MUUNZHRXSA-N	No	6.2	516.218	0
9919918	alpha-maltoheptaose		HMDB0013000	C42H72O36	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O	BNABBHGYYMZMOA-AHIHXIOASA-N	No	-15.5	1152.38	0
9852041	T 0156 hydrochloride			C31H30ClN5O7	CC1=NC=CC(=C1)CN2C(=C(C3=C(C2=O)C(=NC=C3)OCC4=NC=CC=N4)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)OC.Cl	RBJCBXAXUHCWBR-UHFFFAOYSA-N	Yes	NA	619.183	0
9858913	CHEMBL1230209			C15H14ClF3O3	CC(C)(C)C1=C(C=C2C=C(C(OC2=C1)C(F)(F)F)C(=O)O)Cl	QGCKNIAMHUUUDI-LBPRGKRZSA-N	No	4.9	334.058	0
9919667	FK-224			C54H72N8O13	CCCCCC1=CC=CC=C1CCC(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(=CC3=CC=C(C=C3)O)N(C2=O)C)CC(C)C)CC4=CC=CC=C4)C(C)O)CC(=O)N)CO)C	BEWCDVTWUFJSSM-VMRJGJBNSA-N	No	4.9	1040.522	0
9838279	89544-10-5			C12H16N2OS2	CNC(=S)C1(CCCCS1=O)C2=CN=CC=C2	GKEMHVLBZNVZOI-UHFFFAOYSA-N	No	1.2	268.07	0
9915619	CHEMBL346934			C26H31N7O5S	CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(CNC(=O)C2=CC3=C(C=C2)N(N=C3)CCCNC4=NC=CN4)C(=O)O)C	UQSXTDKNKMCKEM-NRFANRHFSA-N	No	2.7	553.211	0
9963211	Didemnin C			C52H82N6O14	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C(C)O)C)CC3=CC=C(C=C3)OC)C)CC(C)C)C)C(C)C)O	ZRSXZCRRAOVIJD-KNKJEZLASA-N	No	5.5	1014.589	0
9887077	SCH 221510			C28H31NO	CC1=CC=CC=C1C(C2=CC=CC=C2C)N3C4CCC3CC(C4)(C5=CC=CC=C5)O	LOSJNRBXNQTUNT-UHFFFAOYSA-N	No	6	397.241	0
9888897	cgs27023a			C18H24ClN3O5S	CC(C)C(C(=O)NO)N(CC1=CN=CC=C1)S(=O)(=O)C2=CC=C(C=C2)OC.Cl	ZVYIZSNCEAHMCF-UNTBIKODSA-N	Yes	NA	429.113	0
9887359	SCHEMBL15978374			C23H30O6	CC1CCC2C(C(C(CC2(C13CC4=C(C=C(C(=C4O3)C=O)C=O)O)C)O)O)(C)C	LCFWKXRKWQLVPO-UIWGWDGISA-N	No	2.8	402.204	0
9863367	193746-75-7			C19H20FN5O	COC1=NC=CC(=N1)C2=C(N=CN2C3CCNCC3)C4=CC=C(C=C4)F	PDTYLGXVBIWRIM-UHFFFAOYSA-N	No	2.1	353.165	0
9817917	CHEMBL2326864			C14H17N5OS	CC(=O)NC1=NC(=CS1)CCC2=CC=C(C=C2)N=C(N)N	LMDXCMJWFMSUAI-UHFFFAOYSA-N	No	1.2	303.115	0
9918908	N-[(4'-Bromo[1,1'-biphenyl]-4-yl)sulfonyl]-L-valine			C17H18BrNO4S	CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br	GJOCABIDMCKCEG-UHFFFAOYSA-N	No	4.2	411.014	0
9995070	Bicyclomycin			C12H18N2O7	CC(CO)(C(C12C(=O)NC(C(=C)CCO1)(C(=O)N2)O)O)O	WOUDXEYYJPOSNE-IGCXTIMSSA-N	No	-2.9	302.111	0
9818478	Sumanirole maleate			C15H17N3O5	CNC1CC2=C3C(=CC=C2)NC(=O)N3C1.C(=CC(=O)O)C(=O)O	VOJRMYBBPKNLLI-ORHWHDKWSA-N	Yes	NA	319.117	0
9915956	CGS 12066B dimaleate			C25H25F3N4O8	CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	HTEVMLYDEWVIQE-SPIKMXEPSA-N	Yes	NA	566.162	0
9861661	CHEMBL13623			C21H30O2	CC1(COC2=C1C=C(C=C2C(C)(C)C)C(=O)CCCC3CC3)C	DAEKZKUAFVMFKP-UHFFFAOYSA-N	No	6.1	314.225	0
9826191	ZD 7155 hydrochloride			C26H27ClN6O	CCC1=NC(=C2CCC(=O)N(C2=C1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CC.Cl	NAGGAAHTUXEGFG-UHFFFAOYSA-N	Yes	NA	474.193	0
9690110	RP-49356			C12H16N2OS2	CNC(=S)C1(CCCCS1=O)C2=CN=CC=C2	GKEMHVLBZNVZOI-PXAZEXFGSA-N	No	1.2	268.07	0
9570840	LINOGLIRIDE FUMARATE	D04740		C20H26N4O5	CN1CCCC1=NC(=NC2=CC=CC=C2)N3CCOCC3.C(=CC(=O)O)C(=O)O	ZSAMTXUUUFXIII-FEEJURODSA-N	Yes	NA	402.19	0
9889366	MIBAMPATOR	D09931		C21H30N2O4S2	CC(C)S(=O)(=O)NCC(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CCNS(=O)(=O)C	ULRDYYKSPCRXAJ-KRWDZBQOSA-N	No	3.4	438.165	0
9971980	2-(dimethylaminomethyl)-1-(3-methoxyphenyl)cyclohexanol hydrochloride			C16H26ClNO2	CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O.Cl	PPKXEPBICJTCRU-UHFFFAOYSA-N	Yes	NA	299.165	0
9876840	Antamanide			C64H78N10O10	CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)C(C)C)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8)CC9=CC=CC=C9	WTINJQXJTHUFRF-IHTIUHOMSA-N	No	6	1146.59	0
9849276	CGP 71683 HYDROCHLORIDE			C26H30ClN5O2S	C1CC(CCC1CNC2=NC3=CC=CC=C3C(=N2)N)CNS(=O)(=O)C4=CC=CC5=CC=CC=C54.Cl	DIQDKUNCSVFGHH-UHFFFAOYSA-N	Yes	NA	511.181	0
9939943	Rachelmycin			C37H33N7O8	CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C7CCN(C7=C(C(=C6N5)OC)O)C(=O)C8=CC9=C1CCN(C1=C(C(=C9N8)OC)O)C(=O)N	UOWVMDUEMSNCAV-WYENRQIDSA-N	No	2.4	703.239	0
9876521	mycalolide b			C52H74N4O17	CC1C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)C=CCC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)O)C)OC)OC	ZYDMLFOHENLMIN-UVCNUILMSA-N	No	5	1026.505	0
9569750	PGBG			C7H18N8O4S	CCCC(=NN=C(N)N)C=NN=C(N)N.OS(=O)(=O)O	NMYAGXCPASUSAK-QTXJHYQYSA-N	Yes	NA	310.117	0
9803790	Rti-121			C18H24INO2	CC(C)OC(=O)C1C2CCC(N2C)CC1C3=CC=C(C=C3)I	ZAQLTGAFVMGUMB-HZMVEIRTSA-N	No	4.1	413.085	0
9937921	DPC423			C25H21ClF4N4O3S	CS(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)F.Cl	LJBVKRYJJZQKGE-UHFFFAOYSA-N	Yes	NA	568.096	0
9846120	SCHEMBL7275300			C24H41ClN2O3	CCCCCCN(C)CCCC(C#N)(C1=CC(=C(C(=C1)OC)OC)OC)C(C)C.Cl	BGJRYYRMCDWQMU-JIDHJSLPSA-N	Yes	NA	440.281	0
9987795	122063-01-8			C35H56N8O10S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CCNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N	CKNPSJOMUQBPLA-WTWMNNMUSA-N	No	-3.1	780.384	0
9931953	459868-92-9	D10157		C19H21FN3O5P	CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=CC(=CC(=C34)N2)F.OP(=O)(O)O	FCCGJTKEKXUBFZ-UHFFFAOYSA-N	Yes	NA	421.12	0
9894966	Gly-Arg-Gly-Asp-Thr-Pro			C23H39N9O10	CC(C(C(=O)N1CCCC1C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)CN)O	UMZVBZDHGKJFGQ-LLLAAFKUSA-N	No	-7.4	601.282	0
9874938	CGS-23425			C19H21NO5	CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)C(C)C)C)NC(=O)C(=O)O	UOJMJBUYXYEPFX-UHFFFAOYSA-N	No	4.1	343.142	0
9916749	321557-86-2			C36H44N2O4S	CCCCCCCC1N(C(=O)C(S1)C(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)CCCCC4=CC=C(C=C4)C(=O)O	SVIBTUGLPUCOKI-CZNDPXEESA-N	No	8.7	600.302	0
9955733	SCHEMBL4107159			C28H41ClN2O	CCCCCCCN(CC1=CC=C(C=C1)CCC(C)C)C(=O)NC2=C(C=C(C=C2C)Cl)C	YQFGILAFZYCULR-UHFFFAOYSA-N	No	9	456.291	0
9850056	FR145237			C30H22ClF3N2O2	CC1=CC2=C(C=C1)OC(=C2C3=CC=C(C=C3)Cl)CN(CC4=CC=CC=C4)C(=O)NC5=C(C=C(C=C5F)F)F	GJRPAGNTTAPJCC-UHFFFAOYSA-N	No	7.5	534.132	0
9906198	LY-255582			C22H35NO2	CC1CN(CCC1(C)C2=CC(=CC=C2)O)CCC(C3CCCCC3)O	LVVHEFJXPXAUDD-BULFRSBZSA-N	No	5.2	345.267	0
9548895	Glucoerucin			C12H23NO9S3	CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	GKUMMDFLKGFCKH-KALKGZTMSA-N	No	-0.5	421.053	0
9952958	SB-265123			C25H26N2O3	C1C(C2=CC=CC=C2CC3=C1C=CC(=C3)OCCCNC4=CC=CC=N4)CC(=O)O	HODBWQCCKYDYPY-NRFANRHFSA-N	No	4.7	402.194	0
9571087	Skf 88070			C17H20N10O8S4	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NN=NN4CCNS(=O)(=O)O)C(=O)O	ARWJIPOQKKRGCN-UPRLUYEASA-N	No	-1.4	620.035	0
9908983	25-Hydroxy-7-dehydrocholesterol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C	JJFYNCJHSCTBPW-TVQCKQBJSA-N	No	6.2	400.334	0
9859832	120551-59-9	D03601		C14H23NO3	CC1CC(CC(C1)(C)C)OC(=O)C2CCC(=O)N2	FXAAOALUHHXBSO-AXFHLTTASA-N	No	2.6	253.168	0
9547693	CHEMBL386412			C27H38O4	CC(CC1CC(=C)C(=O)O1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	SAODSJHDCZTVAT-JXJLEVNFSA-N	No	4.8	426.277	0
9829894	Glu-Ile-Leu-Asp-Val			C26H45N5O10	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCC(=O)O)N	VPKCCODFKUZEMT-KZVLABISSA-N	No	-2	587.317	0
9926071	AMA-3176			C13H12N2O4S	CC(C1C2N(C1=O)C(=C(S2)C3=CN=CC=C3)C(=O)O)O	BFYPGIMLKFZWEI-UTMSNSNXSA-N	No	0.7	292.052	0
9845260	Licoricidin		HMDB0034183	C26H32O5	CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)O)CC=C(C)C)OC)O)C	GBRZTUJCDFSIHM-UHFFFAOYSA-N	No	6.4	424.225	0
9797942	M50367			C20H22N2O3	CCOC(=O)CC(C1=C2C(=CC=C1)NC(=N2)CCC3=CC=CC=C3)O	JGABLCCPSPJIEI-UHFFFAOYSA-N	No	3.1	338.163	0
9823927	LY-295427			C30H52O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4CC=C)O)C)C	GSFDFZOSYZNZOA-ROMNCUSUSA-N	No	10.4	428.402	0
9860722	Coriphosphine O			C16H18ClN3	CC1=C(C=C2C(=C1)C=C3C=CC(=CC3=N2)N(C)C)N.Cl	JRMDFAKCPRMZKA-UHFFFAOYSA-N	Yes	NA	287.119	0
9814177	4993-32-2			C18H28O2	CC12CCC3C(C1CCC2O)CCC4=C3CCC(C4)O	IBHQSODTBQCZDA-MACGOEAWSA-N	No	2.6	276.209	0
9973500	NNC-01-0012			C20H18ClNO	C1CNCC(C2=CC(=C(C=C21)Cl)O)C3=CC4=CC=CC=C4C=C3	SIYWKKWWDCIZAG-UHFFFAOYSA-N	No	4.8	323.108	0
9796216	CHEMBL303118			C19H24N2O	COC1=CC=CC=C1CNC2CCCNC2C3=CC=CC=C3	DTQNEFOKTXXQKV-IEBWSBKVSA-N	No	2.9	296.189	0
9571108	WR 250417			C14H21Cl4N5O2	CC(C)N=C(N)N=C(N)NOCCCOC1=CC(=C(C=C1Cl)Cl)Cl.Cl	GQODDWZUHQLGEY-UHFFFAOYSA-N	Yes	NA	433.042	0
9578274	66700-68-3			C11H14N2O2	CC(=NNCCC1=CC=CC=C1)C(=O)O	NCQKSUNJAAZVJW-UKTHLTGXSA-N	No	2.8	206.106	0
9800568	Prostan-1-oic acid, 16,16-difluoro-11-hydroxy-9,15-dioxo-, (11a)-			C20H32F2O5	CCCCC(C(=O)CCC1C(CC(=O)C1CCCCCCC(=O)O)O)(F)F	DBVFKLAGQHYVGQ-BFYDXBDKSA-N	No	3.7	390.222	0
9938420	Talotrexin ammonium	D05999		C27H30N10O6	C1=CC=C(C(=C1)C(=O)NCCCC(C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O.N	CURXCENNYPPKOS-FYZYNONXSA-N	Yes	NA	590.235	0
9797189	DMP-406			C20H20FN3	CC1=CC2=C3C(=C1)C4=C(N3C5=C(C=C(C=C5)F)NC2)CCN(C4)C	QOPCFIWYTWTHOD-UHFFFAOYSA-N	No	3.6	321.164	0
9933077	Ro-43-8857			C21H21N3O8	CN(CC(=O)C1=CC(=C(C=C1)OCC(=O)O)OCC(=O)O)C(=O)C2=CC=C(C=C2)C(=N)N	ZCCMELPMDDSRHL-UHFFFAOYSA-N	No	0.9	443.133	0
9547322	(5Z,7E)-(1S,3R)-23-aza-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol			C26H43NO3	CC(CNCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	KJDVMNDTGSVQOU-ZPURXJTESA-N	No	3.4	417.324	0
9853848	Conophylline			C44H50N4O10	CCC12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=C5C=C7C(=C6)NC8=C(CC9(C1C(O1)CN1C9C78CC1)CC)C(=O)OC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC	QZRIMAMDGWAHPQ-UHFFFAOYSA-N	No	3.7	794.353	0
9826895	GW 2331			C27H36F2N2O4	CCCCCCCN(CCC1=CC=C(C=C1)OC(C)(CC)C(=O)O)C(=O)NC2=C(C=C(C=C2)F)F	VGSJXSLGVQINOL-UHFFFAOYSA-N	No	6.8	490.264	0
9913881	Rebimastat	D03800		C23H41N5O5S	CC(C)CC(C(=O)NC(C(=O)NC)C(C)(C)C)NC(=O)C(CCN1C(=O)C(N(C1=O)C)(C)C)S	GTXSRFUZSLTDFX-HRCADAONSA-N	No	2.1	499.283	0
9914803	PX-866			C29H35NO8	CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CN(CC=C)CC=C)C4=C(C3=O)O)COC)C)C	QIUASFSNWYMDFS-BMALJEQOSA-N	No	1.7	525.236	0
9975051	ingenol			C20H28O5	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO	VEBVPUXQAPLADL-WOVWOYSOSA-N	No	0.2	348.194	0
9915756	PD-140548			C33H39N3O5	CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(CC3=CC=CC=C3)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6	PGOLWKTUHWHYJS-KUAXMQRVSA-N	No	5.5	557.289	0
9794485	ATAGABALIN	D09581		C10H19NO2	CC1CC(CC1C)(CC(=O)O)CN	IUVMAUQEZFTTFB-YUMQZZPRSA-N	No	-1.3	185.142	0
9885936	a-134974			C11H14IN5O2	C1C(C(C(C1N2C=C(C3=C2N=CN=C3N)I)O)O)N	NSXJHIFQIZKLGF-LWIVVEGESA-N	No	-1.1	375.019	0
9803486	Benzeneacetamide, N-(1,2-diphenylethyl)-2-(octyloxy)-			C30H37NO2	CCCCCCCCOC1=CC=CC=C1CC(=O)NC(CC2=CC=CC=C2)C3=CC=CC=C3	XUCJTVYTRXSOJC-UHFFFAOYSA-N	No	8	443.282	0
9846078	SB 235375			C27H24N2O4	CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)OCC(=O)O	RJIWGNBRTQFKBW-NRFANRHFSA-N	No	5.1	440.174	0
9840955	SCHEMBL387498			C16H23NO3S2	CC1=CC=CC=C1CC(CS)C(=O)NC(CCSC)C(=O)O	FGXXIAHRYGHABD-KGLIPLIRSA-N	No	2.2	341.112	0
9891161	valyl-valyl-tyrosyl-proline			C24H36N4O6	CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)O)N	VOBMWJBVCVIDJJ-MUGJNUQGSA-N	No	-0.6	476.263	0
9898144	Echinocandin B			C52H81N7O16	CCCCCC=CCC=CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(C)O)C)O)O)O	FAUOJMHVEYMQQG-HVYQDZECSA-N	No	2.5	1059.574	0
9939559	Reveromycin A			C36H52O11	CCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)O	ZESGNAJSBDILTB-OXVOKJAASA-N	No	5.9	660.351	0
9987966	DEACETYLTAXOL			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-WDQHKEIVSA-N	No	1.9	811.32	0
9570360	Ruvazone			C12H14N2O4	CCOC1=CC=CC=C1C(=O)NN=C(C)C(=O)O	ACONNXZOJIHEHN-MDWZMJQESA-N	No	2	250.095	0
9876331	UNII-7VM80M10N6			C53H78N2O13	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)OC5=CC6=C(C=C5)N(C=C6)CCO)C)O)C)OC)OC)C)C	UTOJCEZANIVKJJ-IUQQQLKSSA-N	No	4.2	950.55	0
9840885	Nnc-687			C19H20N2O4	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OCC4)O)[N+](=O)[O-]	XZPSYCOYKJRHKE-UHFFFAOYSA-N	No	3.7	340.142	0
9886692	UNII-1V364427UG			C22H18N2O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)C	ASVIEXKOXDCZDF-QFIPXVFZSA-N	No	1.6	390.122	0
9907331	UNII-3WGI8FOO62			C20H17ClN2O3	C1CN(C(=O)C1=C2CC(NC3=C2C=CC(=C3)Cl)C(=O)O)C4=CC=CC=C4	XDKRVNKVAKCFGW-WXWBBQJKSA-N	No	3.3	368.093	0
9577285	(4-Morpholinylimino)acetonitrile			C6H9N3O	C1COCCN1N=CC#N	XMPLPXUYWIJXFL-KRXBUXKQSA-N	No	0.2	139.075	0
9797381	4121-75-9			C20H24NO3+	C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O)CC=C	HJDWPCLBBHHTIG-MVRDOSEYSA-O	No	1.4	326.176	1
9576884	n-Pentylsparsomycin			C16H25N3O5S2	CCCCCSCS(=O)CC(CO)NC(=O)C=CC1=CNC(=O)NC1=O	QFVBTSYZDWPEKY-CWDVNNBASA-N	No	0.2	403.124	0
9850026	ORG 20599			C25H40ClNO3	CC12CCC3C(C1CCC2C(=O)CCl)CCC4C3(CC(C(C4)O)N5CCOCC5)C	NZFNABGZEQPYBX-PMBZPZLSSA-N	No	4.9	437.27	0
9963941	15213-88-4			C30H36Gd4N6O24	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3].[Gd+3].[Gd+3]	IIKNTDMVXBBEHT-UHFFFAOYSA-B	Yes	NA	1494.875	0
9858753	CHEMBL190614			C20H17N3O2	CC1=C(N2C(=N1)CC3=CC4=C(C=C3C(=N2)C5=CC=CC=C5)OCO4)C	ZFQASTCWCGRURV-UHFFFAOYSA-N	No	4.2	331.132	0
9952624	PD-129289			C24H32N2O3	CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4	JMBYBVLCYODBJQ-LGVFNWMJSA-N	No	3.4	396.241	0
9851101	Toosendanin			C30H38O11	CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O	NAHTXVIXCMUDLF-RFNFAWMESA-N	No	0.7	574.241	0
9954944	Pixantrone dimaleate			C21H23N5O6	C1=CC(=C2C(=C1NCCN)C(=O)C3=C(C2=O)C=NC=C3)NCCN.C(=CC(=O)O)C(=O)O	GORZTPPEWDXGBU-BTJKTKAUSA-N	Yes	NA	441.165	0
9955877	DK-507k			C20H24ClF2N3O5	COC1=C2C(=CC(=C1N3CC(C4(C3)CC4)N)F)C(=O)C(=CN2C5CC5F)C(=O)O.O.Cl	YYHIYVINQXNSAK-GTHDFCBYSA-N	Yes	NA	459.137	0
9867361	UNII-17VAN37K4Y			C28H30O4	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC6=C(C=C5)OCO6)C)O	DFELGYQKEOCHOA-BZAFBGKRSA-N	No	3.5	430.214	0
9548877	9(S)-HPODE	C14827	HMDB0062434	C18H32O4	CCCCCC=CC=CC(CCCCCCCC(=O)O)OO	JGUNZIWGNMQSBM-UINYOVNOSA-N	No	5.4	312.23	0
9935039	ATZ-1993			C28H28N4O4	CCC(C1=CC(=CC=C1)OCC)N2C3=C(CCC4=C3C=CC(=C4)OCC5=CN=CN=C5)C(=N2)C(=O)O	GEVQMCFWDDZLMU-UHFFFAOYSA-N	No	4.7	484.211	0
9872589	SCHEMBL3866729			C25H21Cl2N3O8	C1=CC(=CC(=C1)O)CNC(=O)C2=CC(=C(C(=C2)Cl)C(=O)NC(CNC(=O)C3=CC(=CC(=C3)O)O)C(=O)O)Cl	FZKFBGXSXUYBMX-FQEVSTJZSA-N	No	2.8	561.071	0
9692361	1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose			C10H16NO9S2-	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O	PHZOWSSBXJXFOR-GLVDENFASA-M	No	-1.1	358.027	-1
9909368	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-VKMVSBOZSA-N	No	0.6	408.142	0
9932838	Bmy-22089			C23H20F2N4O3	CN1C(=NN=N1)C(=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C=CC4CC(CC(=O)O4)O	VIMMECPCYZXUCI-MMKWGKFASA-N	No	4	438.15	0
9818066	Faropenem sodium			C12H15NNaO5S	CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)O)O.[Na]	ZAHYBLKQUGVSKQ-VUKDEKJYSA-N	Yes	NA	308.057	0
9570991	Flex sodium			C15H9ClF3N2NaO6S	CS(=O)(=O)N=C(C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])[O-].[Na+]	CRHGSCXKJPJNAB-UHFFFAOYSA-M	Yes	NA	459.972	0
9865117	Desmethyltocopherol			C26H44O2	CC(C)CCCC(C)CCCC(C)CCCC1(CCC2=C(O1)C=CC(=C2)O)C	DFUSDJMZWQVQSF-UHFFFAOYSA-N	No	9.6	388.334	0
9910016	myo-Inositol 1,2,3-trisphosphate			C6H15O15P3	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	GKDKOMAJZATYAY-LXOASSSBSA-N	No	-7	419.962	0
9861772	Org-20781			C19H27NO3	CC12CCC3C(C1CC(C2NC)O)CCC4=CC(=C(C=C34)O)O	YVBSZXJRJYYVQR-AFKMTKAPSA-N	No	2.3	317.199	0
9799508	ER-27319			C20H22N2O5	CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2CCCN)C.C(=O)(C(=O)O)O	IIELZHYJYZBSGG-UHFFFAOYSA-N	Yes	NA	370.153	0
9554761	348U87			C15H15ClN6S2	CC(=NNC(=S)NNC(=S)NC1=CC=CC=C1Cl)C2=CC=CC=N2	YYLKOELWSMRYHV-VXLYETTFSA-N	No	3.3	378.049	0
9934447	UNII-4D59ES6GM9			C28H39ClN2O2	CC(CCN1CCN(CC1)C2=CC=CC=C2OC)(C3=CC=CC=C3)C(=O)C4CCCCC4.Cl	UUXFKMLSIOTOPP-JCOPYZAKSA-N	Yes	NA	470.27	0
9887537	Adoprazine			C24H24FN3O2	C1CN(CCN1CC2=CN=CC(=C2)C3=CC=C(C=C3)F)C4=C5C(=CC=C4)OCCO5	IUVSEUFHPNITEQ-UHFFFAOYSA-N	No	3.7	405.185	0
9576839	MT 520			C24H24N6O7S3	C[N+]1=C2CCCC2=C(C=C1)SCC3=C(N4C(C(C4=O)NC(=O)C(=NOCC(=O)O)C5=CSC(=N5)N)SC3)C(=O)[O-]	KAYODKQGOPMBKS-WEQDFQRJSA-N	No	0.9	604.087	0
9886081	Pleuromutilin			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-BKUNHTPHSA-N	No	3.5	378.241	0
9987939	Ioglunide			C18H24I3N3O9	CC(=O)N(C)C1=C(C(=C(C(=C1I)NC(=O)C(C(C(C(CO)O)O)O)O)I)C(=O)NCCO)I	ODYPLCHSCOJEIZ-UHFFFAOYSA-N	No	-2.2	806.865	0
9844271	CHEMBL368324			C17H20ClN3S	CN1CCN(CC1)C2CN3C=CC=C3SC4=C2C=C(C=C4)Cl	YQXNPUPTPJOJOV-OAHLLOKOSA-N	No	3.1	333.107	0
9836644	OSU 6162 HYDROCHLORIDE			C15H24ClNO2S	CCCN1CCCC(C1)C2=CC(=CC=C2)S(=O)(=O)C.Cl	LEMGVHZVBREXAD-PFEQFJNWSA-N	Yes	NA	317.122	0
9816075	UNII-ZV5114S322			B4K2O7	B1(OB2OB(OB(O1)O2)[O-])[O-].[K+].[K+]	FZQSLXQPHPOTHG-UHFFFAOYSA-N	Yes	NA	233.929	0
9845871	Rhizoferrin			C16H24N2O12	C(CCNC(=O)CC(CC(=O)O)(C(=O)O)O)CNC(=O)CC(CC(=O)O)(C(=O)O)O	KUYCNLUJQMRORQ-HZPDHXFCSA-N	No	-4	436.133	0
9890959	Sigma-LIGAND-1			C27H33NO4	CC1=C(OC2=C(C1=O)C=C(C=C2)OCCCCCCN3CCC(CC3)O)C4=CC=CC=C4	RFUIYSLMVBVREF-UHFFFAOYSA-N	No	5.2	435.241	0
9931207	Ocfentanil HCl	D05217		C22H28ClFN2O2	COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F.Cl	IUZMSSDQGOBJTG-UHFFFAOYSA-N	Yes	NA	406.182	0
9803245	WIN-51708			C29H33N3O	CC12CCC3C(C1CCC2(C#C)O)CCC4C3(CC5=CN6C7=CC=CC=C7N=C6N=C5C4)C	AIIXYCDTEGICEE-HZVAOYAWSA-N	No	6.5	439.262	0
9981665	CHEMBL341339			C25H33NO5S	CC1(C2CCC1(C(C2)(CC(=O)O)O)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)C	XKVDTEPESVJNPJ-NGXZDTIWSA-N	No	3.9	459.208	0
9572792	CYCASIN			C8H16N2O7	C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-]	YHLRMABUJXBLCK-KTKRTIGZSA-N	No	-2.6	252.096	0
9865233	TPA-023B			C21H15F2N5O	CC(C)(C1=NC2=NC=C(N2N=C1)C3=CC(=C(C=C3)F)C4=C(C=CC=C4F)C#N)O	PCZLQMGFNUNVOM-UHFFFAOYSA-N	No	2.6	391.124	0
9950677	B-20991			C19H26N4O3	COC1=CC=CC=C1N2CCN(CC2)CN3C(=O)C4CCCCN4C3=O	CXDGDHUEVUEJGM-UHFFFAOYSA-N	No	1.9	358.2	0
9887544	CHEMBL45631			C21H31N3O5	CC(C)CC1C(CCCOC2=CC=C(CC(NC1=O)C(=O)NC)C=C2)C(=O)NO	USEJKZYMWYHGSP-KSZLIROESA-N	No	1.8	405.226	0
9941509	TRAP-9			C47H74N14O15	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)N	AMVWWIBEAQOTPN-WJKAUMHWSA-N	No	-6.6	1074.546	0
9915203	BIIL-284			C33H34N2O5	CCOC(=O)N=C(C1=CC=C(C=C1)OCC2=CC(=CC=C2)COC3=CC=C(C=C3)C(C)(C)C4=CC=C(C=C4)O)N	SBVYURPQULDJTI-UHFFFAOYSA-N	No	7.6	538.247	0
9882374	RWJ 63556			C11H10FNO3S2	CS(=O)(=O)NC1=CC=C(S1)OC2=CC=C(C=C2)F	BEIZIEZPGSIQGR-UHFFFAOYSA-N	No	2.9	287.009	0
9867789	UR-12670			C28H30N4O	CC1=NC2=C(N1CC3CCN(CC3)C(=O)CC(C4=CC=CC=C4)C5=CC=CC=C5)C=CN=C2	HXCOKIFMWJDWPX-UHFFFAOYSA-N	No	4.3	438.242	0
9886720	UNII-5TT4A4MBLR			C16H13BrClN5	CC1=C(C=C(C=C1)Cl)C2=NC(=NC(=N2)NC3=CC=C(C=C3)Br)N	NUPGPJBRKLLVNK-UHFFFAOYSA-N	No	4.8	389.004	0
9870538	RP-64477			C29H42N2O3S	CCCCCCCCCCOC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)NCCCC)SC	OZMWNRSILHTVFV-UHFFFAOYSA-N	No	8.3	498.292	0
9890450	SM-17466	C12018		C20H21N4O5S2+	CC1C2C(C(=O)N2C(=C1SC3=NC(=CS3)C4=CC=[N+](C=C4)CC(=O)N)C(=O)O)C(C)O	RRTBMNWYYYTAEH-XEQNPHJVSA-O	No	1.3	461.095	1
9547231	isotachysterol2			C28H44O	CC1=C(CC(CC1)O)C=CC2=C3CCC(C3(CCC2)C)C(C)C=CC(C)C(C)C	WHIQZYTVWTZJNO-GMPZOFGBSA-N	No	6.9	396.339	0
9857255	Talaglumetad HCl	D09008		C11H17ClN2O5	CC(C(=O)NC1(CCC2C1C2C(=O)O)C(=O)O)N.Cl	TWZDLCLCMKMJPE-OAOSNHGPSA-N	Yes	NA	292.083	0
9811319	Sendide			C44H57N9O7S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)N	HRXHWXLZLHVUKT-LQLHWDHISA-N	No	3.5	855.41	0
9800491	168986-60-5			C19H30Cl2N2O2	CCCCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl.Cl	XVBGLZNYWUUAFF-UHFFFAOYSA-N	Yes	NA	388.168	0
9817550	VARIOLIN B			C14H11N7O	C1=CNC2=C(C1=O)C(=C3N2C(=NC=C3)N)C4=NC(=NC=C4)N	RTHKPHCVZVYDFN-UHFFFAOYSA-N	No	1.1	293.103	0
9952876	154015-73-3			C25H17F2NO2	C1CC2=C(C=CC(=C2)C3=CC=CC=C3F)C4=C(C1)C(=C5C=C(C=CC5=N4)F)C(=O)O	LYVZEIIGDIHNFA-UHFFFAOYSA-N	No	6	401.123	0
9893640	CHEMBL2216773			C31H48N2O4S	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SCCCN2CCN(CC2)CC3=C(C(=C(C=C3)OC)OC)OC	GMNFEHDZQAODON-UHFFFAOYSA-N	No	7	544.333	0
9952709	CD 1530			C27H26O3	C1C2CC3CC1CC(C2)(C3)C4=C(C=C5C=CC(=CC5=C4)C6=CC=C(C=C6)C(=O)O)O	VCQGNUWOMLYNNG-UHFFFAOYSA-N	No	7.4	398.188	0
9920343	UNII-QE6F49RPJ1			C60H108O8	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	PRXRUNOAOLTIEF-ADSICKODSA-N	No	21.5	956.804	0
9894577	ro-16-6532			C34H64NO4P	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OP(=O)([O-])OCC[N+](C)(C)C)C)C)C(C)C	NAJPJPDKEMVUIU-REXWMKCBSA-N	No	9.6	581.457	0
9941517	120692-19-5			C51H82N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)C)O)O)O	DFQUSLQYURJBIT-MFKXNLKNSA-N	No	0.9	1078.58	0
9951033	A-77636 hydrochloride			C20H28ClNO3	C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)CN.Cl	BWHPNJVKFAPVOG-QYFJGNGUSA-N	Yes	NA	365.176	0
9870545	UNII-IEK4128C18			C24H23ClN4O4S	C1CN(C2=C1C=C(C=C2)S(=O)(=O)N3CC(NC3=O)C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)N.Cl	BNYPEIJMDFCULT-ZMBIFBSDSA-N	Yes	NA	498.113	0
9870312	UNII-4K85DN5XKN			C20H12Cl3N5O2S	C1=CN=C(N=C1)SC(C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3Cl)N4C(=O)NC(=O)C=N4)Cl	ZIINGZAGLUOHRR-UHFFFAOYSA-N	No	5	490.978	0
9868017	UNII-WOT9966OPK			C23H27ClN4O3	CC1CN(CC(N1)C)C(=O)C2=CC3=C(N=CN3C4=C2C=C(C=C4)Cl)C(=O)OC(C)(C)C	JOJRKTAQXYPHBT-OKILXGFUSA-N	No	4.7	442.177	0
9960732	CHEMBL142918			C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-WPZDJQSSSA-N	No	9.7	622.481	0
9951180	Qgc-001(racemate)			C8H20N2O6S4	C(CS(=O)(=O)O)C(CSSCC(CCS(=O)(=O)O)N)N	HJPXZXVKLGEMGP-UHFFFAOYSA-N	No	-6.9	368.02	0
9589355	MGBC			C17H32N8	CC(=NNC(=NC1CCCCC1)N)C=NNC(=NC2CCCCC2)N	SRKQUQMCVHDJDD-WCEDTRLTSA-N	No	1.8	348.275	0
9962813	Vinzolidine			C48H58ClN5O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C1(C8N6C)C(=O)N(C(=O)O1)CCCl)OC(=O)C)CC)OC)C(=O)OC)O	MMRCWWRFYLZGAE-JBJHZRFESA-N	No	4.5	883.392	0
9826309	AGN-PC-0MU5N5			C26H22F3N5O	C1CN(CC2=C1C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)CC5=NC=NN5	WNDIAFXQKOHFLV-UHFFFAOYSA-N	No	4.7	477.178	0
9802987	228418-79-9			C28H38N2O2	CC(CCN1CCN(CC1)C2=CC=CC=C2OC)(C3=CC=CC=C3)C(=O)C4CCCCC4	GXVHRYDXBSTHCF-UHFFFAOYSA-N	No	6	434.293	0
9914145	UNII-0O6YU0G147			C22H24Cl2F3N3O3	CCN(CC)CCN1C2=CC(=CC(=C2C(C1=O)(C3=CC=CC=C3Cl)O)C(F)(F)F)C(=O)N.Cl	RRHATDIHSDLAOM-ZMBIFBSDSA-N	Yes	NA	505.115	0
9934302	CHEMBL19950			C19H18ClN3O5S2	CC1=CC(=C(C(=C1)C(=O)C)NC(=O)C2=C(C=CS2)S(=O)(=O)NC3=C(C(=NO3)C)Cl)C	YFJUSGDKCDQMNE-UHFFFAOYSA-N	No	4.1	467.038	0
9806306	SM-18400			C22H22Cl2N4O6	C1CC2=CC(=CC3=C2N(C1CC(=O)NC4=C(C=C(C=C4)CN)OCC(=O)O)C(=O)C(=O)N3)Cl.Cl	QPPRRZSKNYHRRP-UQKRIMTDSA-N	Yes	NA	508.092	0
9543165	maleylacetate			C6H4O5-2	C(C(=O)C=CC(=O)[O-])C(=O)[O-]	SOXXPQLIZIPMIZ-UPHRSURJSA-L	No	0.7	156.006	-2
9953271	AD-5061			C22H20N2O4S	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC4C(=O)NC(=O)S4	GUTCYOKMCPFRGH-UHFFFAOYSA-N	No	4.5	408.114	0
9884807	BGP-15			C14H24Cl2N4O2	C1CCN(CC1)CC(CON=C(C2=CN=CC=C2)N)O.Cl.Cl	ISGGVCWFTPTHIX-UHFFFAOYSA-N	Yes	NA	350.128	0
9833604	Sch 59884	C14816		C41H49F2N8O9P	CCC(C(C)OC(=O)CCCOP(=O)(O)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	NLHJBJQMMYCBTA-IGIZVOCXSA-N	No	4.1	866.333	0
9812185	DMP-802			C20H24N6O7S	CC1=C(C(=NO1)C)S(=O)(=O)NC(CNC(=O)CC2CC(=NO2)C3=CC=C(C=C3)C(=N)N)C(=O)O	XKFYFSNOQRUIAO-ZBFHGGJFSA-N	No	-0.4	492.143	0
9571079	Fuzlocillin			C25H26N6O8S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)N4CCN(C4=O)N=CC5=CC=CO5)C(=O)O)C	YSUBQYRZZFVMTL-YNDGFOBUSA-N	No	0.9	570.153	0
9948413	Monacolin L			C19H28O3	CC1CCC2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O	BKZPCUPKVCPRQW-UHFFFAOYSA-N	No	3.6	304.204	0
9925772	Ethanimidamide, N,N''-1,12-dodecanediylbis-			C16H34N4	CC(=NCCCCCCCCCCCCN=C(C)N)N	CYMNLAFTHLLLKE-UHFFFAOYSA-N	No	3	282.278	0
9932609	UNII-65A2JIJ27G			C28H32ClNO	CCN(CC)CCCCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3	UTYMHSHRSOOSEY-BYYHNAKLSA-N	No	8	433.217	0
9822781	SCHEMBL9016864			C22H23N3O3S	CC1=CC=CC=C1N2C=CN=C2S(=O)CCCOC3=CC4=C(C=C3)NC(=O)CC4	NWEQSTQRGHLUQL-UHFFFAOYSA-N	No	2.6	409.146	0
9897616	AMD 3465 hexahydrobromide			C24H44Br6N6	C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNCC3=CC=CC=N3.Br.Br.Br.Br.Br.Br	ARHBIBDGWDRBJH-UHFFFAOYSA-N	Yes	NA	895.867	0
9869566	FR194738			C27H38ClNO2S	CCN(CC=CC#CC(C)(C)C)CC1=CC(=CC=C1)OCC(C)(C)OCC2=CSC=C2.Cl	XZCWZZDUAVANHV-VRTOBVRTSA-N	Yes	NA	475.231	0
9804053	280137-80-6			C29H29NO4	C1CCN(CC1)CCOC2=CC=C(C=C2)CC3=C(C(=O)OC4=C3C=CC(=C4)O)C5=CC=CC=C5	FUZXGDHCHIXSHE-UHFFFAOYSA-N	No	5.5	455.21	0
9805809	QK6IAJLA0M			C30H29N3O4	CC(C1=CC=CC=C1)NC(=O)C(C)(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC5=CC=CC=C5O4	IVIQHHCTWSXXCT-WENCNXQZSA-N	No	5.4	495.216	0
9955564	Ro-32-7315			C22H35N3O5S	CC(C)CC(C(CC=CC1=CC=CC=C1)C(=O)NO)C(=O)NN(CC(C)C)S(=O)(=O)C	BACZSFOSMGICGM-WQEUXLNQSA-N	No	3.4	453.23	0
9956891	Catalposide			C22H26O12	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O	UXSACQOOWZMGSE-HPLKYFPUSA-N	No	-1.3	482.142	0
9883287	Ricasetron			C19H27N3O	CC1(CN(C2=CC=CC=C21)C(=O)NC3CC4CCC(C3)N4C)C	ILXWRFDRNAKTDD-UHFFFAOYSA-N	No	3.2	313.215	0
9851154	SCHEMBL9273252			C29H36N8O3S	CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC(CC3CCCCC3)C(CSC4=NN=NN4C)O)C5=CC=CC=C5	IMBBJVLVGZVJAX-NMUSUVFJSA-N	No	4.6	576.263	0
9914412	331771-20-1			C29H31N5O4	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5	OGNYUTNQZVRGMN-UHFFFAOYSA-N	No	4.2	513.238	0
9804438	SC-49992			C22H33N5O6	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCCCCCCN=C(N)N	PLSJXKVBQIPFJY-IRXDYDNUSA-N	No	0.7	463.243	0
9890537	TA Oic methyl ester			C25H31FO7	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)C(=O)OC)C)O)F)C)C	MDMRGBNICACKDW-SBDPADKDSA-N	No	3.2	462.205	0
9576894	HHCA			C24H39NO4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=NO)CC4C3(CCC(C4)O)C)C	BTJWQMQHCORTED-MBKKHDIZSA-N	No	4.9	405.288	0
9548881	2,3-Dinor-8-iso PGF2alpha	C14794		C18H30O5	CCCCCC(C=CC1C(CC(C1CC=CCC(=O)O)O)O)O	IDKLJIUIJUVJNR-JSEKUSAISA-N	No	2.1	326.209	0
9952487	SCHEMBL245008			C22H23N3O2S	CC1=CC(=NC2=C1N=C(N2CC3=CC=C(S3)C4(CC=CC4)C(=O)O)C5CC5)C	WAOGHRFLOKDOJQ-UHFFFAOYSA-N	No	3.9	393.151	0
9834591	635318-11-5	C21577		C7H9NO6S	C1C(C2C(C2S1(=O)=O)C(=O)O)(C(=O)O)N	AVDUGNCTZRCAHH-MDASVERJSA-N	No	-4.8	235.015	0
9833285	bim26226			C49H63F5N12O10	CC(C)CC(C(=O)OC)NC(=O)C(CC1=CN=CN1)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=C(C(=C(C(=C4F)F)F)F)F)N	ZCTCXFYZJYFGAQ-ZZXDJSGYSA-N	No	2.5	1074.471	0
9821498	S-16924			C22H24FNO4	C1CN(CC1CC(=O)C2=CC=C(C=C2)F)CCOC3=CC=CC4=C3OCCO4	DXBFVLGYPFUTEZ-UHFFFAOYSA-N	No	3.4	385.169	0
9548810	12-hydroxylaurate			C12H23O3-	C(CCCCCC(=O)[O-])CCCCCO	ZDHCZVWCTKTBRY-UHFFFAOYSA-M	No	4.5	215.165	-1
9845545	SCH-44342			C26H24ClN3O	C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C(=O)CC4=CC=NC=C4)C5=C1C=CC=N5	KIFXOXSGYMUANJ-UHFFFAOYSA-N	No	5	429.161	0
9974886	FRENOLICIN			C18H18O7	CCCC1C23C(=O)C4=C(C=CC=C4O)C(=O)C2(O3)CC(O1)CC(=O)O	RJPAAOHQLUUTRQ-KSVPUCKHSA-N	No	1.7	346.105	0
9569751	PGBG			C7H16N8	CCCC(=NN=C(N)N)C=NN=C(N)N	COBSXIJUCJBRNZ-QGVJZHQLSA-N	No	-1.4	212.15	0
9958311	KF-41399			C27H26BrN3O3	CC(CN(C)C)OC1=C(C(=CC=C1)Br)C2=CC3=C(C4=CC=CC=C4N3C)C5=C2C(=O)N(C5=O)C	OWYMBHYMRQFNJU-UHFFFAOYSA-N	No	5.1	519.116	0
9577236	SC 33428			C57H66Cl3N7O18	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=NNC(=O)CC(CC(=O)NN=C(C)C6(CC(C7=C(C8=C(C(=C7C6)O)C(=O)C9=CC=CC=C9C8=O)O)OC1CC(C(C(O1)C)O)N)O)N)C)O)N)O.Cl.Cl.Cl	FGUXPSZWORBDMC-CAIDVHOESA-N	Yes	NA	1241.353	0
9885653	UNII-VCW1NHW3OV			C19H31NO6	CCC(C(=O)OC1=C(C=C(C=C1OC)C)OC)N(CCOC)CCOC	GKRFHHRXDUACIN-OAHLLOKOSA-N	No	2.7	369.215	0
9810671	TC-002			C37H63NO14	CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)N)C)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C	VFFVYPYKVYXWGF-MJLYAETLSA-N	No	0.5	745.425	0
9822753	BMS-191095			C22H21ClN4O2	CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N(CC3=NC=CN3)C4=CC=C(C=C4)Cl)O)C	SMIKIPXIDLITMP-LEWJYISDSA-N	No	3.3	408.135	0
9804743	CHEMBL360227			C22H23ClF3N3O3	CCN(CC)CCN1C2=CC(=CC(=C2C(C1=O)(C3=CC=CC=C3Cl)O)C(F)(F)F)C(=O)N	YSSPGXCFFITNCE-OAQYLSRUSA-N	No	3	469.138	0
9548893	R-2-Hydroxy-3-butenyl glucosinolate			C11H19NO10S2	C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O	MYHSVHWQEVDFQT-INZKYMGHSA-N	No	-1.9	389.045	0
9864718	CGP-53716			C23H19N5O	CC1=C(C=C(C=C1)NC(=O)C2=CC=CC=C2)NC3=NC=CC(=N3)C4=CN=CC=C4	UOEJSOXEHKCNAE-UHFFFAOYSA-N	No	3.9	381.159	0
9890618	CHEMBL434032			C24H31Cl2N3O2	CC1(CC(CC(N1C)(C)C)NC(=O)C(=CC=CC2=CC3=CC(=C(C=C3N2)Cl)Cl)OC)C	NAQKKRDQKSXZSM-KQWKBXPTSA-N	No	5.7	463.179	0
9887870	199850-67-4			C17H18BrNO4S	CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br	GJOCABIDMCKCEG-INIZCTEOSA-N	No	4.2	411.014	0
9817381	(1s,2s,3r,6r)-4-(Hydroxymethyl)-6-(Octylamino)cyclohex-4-Ene-1,2,3-Triol			C15H29NO4	CCCCCCCCNC1C=C(C(C(C1O)O)O)CO	UPZUHYMBTUUPML-KBXIAJHMSA-N	No	0.8	287.21	0
9848148	SCHEMBL1335375			C30H33N3O3	CCN(CC)CC1=CC=C(C=C1)C=CC2=CC=CC=C2C(=O)NC(CC3=CC=CC=C3)C(=O)C(=O)N	KFJNQHUVTVCSPY-VHEBQXMUSA-N	No	4.9	483.252	0
9926844	CHEMBL3084923			C20H27NO2	CC1(C2CC3CC(C2)CC1C3)OC(=O)C(C)(C)C4=CN=CC=C4	NHPHHPFRHSBYCP-UHFFFAOYSA-N	No	4.1	313.204	0
9884147	CHEMBL51027			C16H21N3O5	CC(C)(C)C1=C(C(=CC(=C1)OC)C(C2=NC=C(N2C)[N+](=O)[O-])O)O	MMUGHZVJLWSNJQ-UHFFFAOYSA-N	No	2.9	335.148	0
9845856	Hypocholamide			C26H45NO4	CC(CCC(=O)N(C)OC)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	MRYPVFSDUDGNJW-BHYUGXBJSA-N	No	4.9	435.335	0
9911502	UNII-1Y3JD5PEMS			C17H22ClN3O5S2	CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=CC3=CC=C(S3)Cl	ACEFOQMQINFMRW-DYCFVMESSA-N	No	1.2	447.069	0
9975772	Abruquinone A			C19H20O7	COC1=C(C=C2C(=C1)CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC	ILLAZKQERSVUDX-UHFFFAOYSA-N	No	2.1	360.121	0
9907540	CGS-34043			C16H16N5O4P	C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)CC(C4=NNN=N4)NCP(=O)(O)O	HYXPDXHZGJELSV-ZDUSSCGKSA-N	No	-1.4	373.094	0
9996569	Nnc 112			C19H18ClNO2	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OC=C4)O)Cl	RUSANBIFMAXXSJ-UHFFFAOYSA-N	No	4.4	327.103	0
9932397	UNII-1B818XI7GV			C26H36ClNO2	CC1CC2C(CCC(=O)N2C)(C3C1C4CC(CC4(CC3)C)OC5=CC=C(C=C5)Cl)C	UTVZMYJIIKQMGU-DHWOETJDSA-N	No	6.6	429.243	0
9997821	SULBACTAM PIVOXIL	D03706		C14H21NO7S	CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)OCOC(=O)C(C)(C)C)C	OHPVYKXTRACOSQ-ZJUUUORDSA-N	No	0.7	347.104	0
9802179	IDN-1965			C21H26FN3O5	CC1=C(N(C2=CC=CC=C12)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)CF	GONUYDANRODTCF-IBYPIGCZSA-N	No	2.3	419.186	0
9919768	142061-53-8			C57H72N14O8	CC(C)C(C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2CNC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)CCC7=CC=CC=C7	XLYQOKWAPHMGLO-XVRZORJCSA-N	No	3.4	1080.566	0
9690113	UNII-PL877312XZ			C31H33Cl2F3N8O8S2	CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)OCC4=C(N5C(C(C5=O)NC(=O)C(=NOC)C6=CSC(=N6)N)SC4)C(=O)O)CCF)F.Cl.Cl	DSGXXSRGPIYUHF-ZVOUVGCISA-N	Yes	NA	836.119	0
9589388	Cu-Etsm			C8H14CuN6S2	CCC(=NNC(=NC)[S-])C=NNC(=NC)[S-].[Cu+2]	YUAOROJGTBZHPA-GPJRIMBNSA-L	Yes	NA	321.002	0
9846221	Sophoradiol	C19733		C30H50O2	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)O)C)C	ZEGUWBQDYDXBNS-FVFJQADASA-N	No	7.6	442.381	0
9863666	CHEMBL61135			C21H33N3S	CCCCCCCCCCCCCC1=NNC(=S)N1C2=CC=CC=C2	GILIMJSCUOWWRU-UHFFFAOYSA-N	No	7.8	359.24	0
9840708	RU 58642			C15H11F3N4O2	CC1(C(=O)N(C(=O)N1CC#N)C2=CC(=C(C=C2)C#N)C(F)(F)F)C	ZVWXHSNUBLIKJH-UHFFFAOYSA-N	No	1.9	336.083	0
9576863	ME-1220			C22H22N6O7S3	CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CC=[N+](C=C4)CC(=O)[O-])C(=O)O	KVOGDGBIJZGUHF-ZIHJSPIMSA-N	No	0.7	578.071	0
9830667	Upamostat			C32H47N5O6S	CCOC(=O)N1CCN(CC1)C(=O)C(CC2=CC=CC(=C2)C(=NO)N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C	HUASEDVYRABWCV-NDEPHWFRSA-N	No	5	629.325	0
9926765	N-Acetyldeclopramide			C15H22ClN3O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1)NC(=O)C)Cl	HSLSSSXZUXPTPE-UHFFFAOYSA-N	No	1.6	311.14	0
9824456	UNII-AW4678O9A2			C24H24ClFN4O	C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5C=CNC5=O	UWVZAIBLBVMRAN-UHFFFAOYSA-N	No	4.1	438.162	0
9555764	GR159897			C23H27FN2O2S	COC1(CCN(CC1)CCC2=CNC3=C2C=C(C=C3)F)CS(=O)C4=CC=CC=C4	BANYJBHWTOJQDU-LJAQVGFWSA-N	No	3.4	414.178	0
9873257	l-770644			C30H37N7O4S	C1CCC(C1)CCCN2C(=O)N(N=N2)C3=CC=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)CCNCC(C5=CN=CC=C5)O	GCRTUWDFTYDUFB-LJAQVGFWSA-N	No	4.9	591.263	0
9896881	ER-27856			C34H57NO13P2	CC(=CCN(C)CCCC(P(=O)(O)OCOC(=O)C(C)(C)C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C1=CC=CC=C1OC	KLDYXDPEEBRHBO-NCELDCMTSA-N	No	3.7	749.331	0
9953269	1-(2-(4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL)ETHYL)-3-PHENYL-2-IMIDAZOLIDINONE			C23H25FN4O2	C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCN4CCN(C4=O)C5=CC=CC=C5	ULCAXFRFGIKHRG-UHFFFAOYSA-N	No	3.3	408.196	0
9916960	Cyclo(-D-Glu-Ala-D-allo-Ile-Leu-D-trp)			C31H44N6O7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CCC(=O)O)CC2=CNC3=CC=CC=C32)CC(C)C	UMKHUVRCCMAOBN-RGZKPZSGSA-N	No	2.6	612.327	0
9573945	Glucotropaeolin		HMDB0038419	C14H19NO9S2	C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O	QQGLQYQXUKHWPX-XNTDXEJSSA-N	No	-0.2	409.05	0
9808181	230961-21-4			C35H44N2O5	CC1=C(C=CC(=C1)CCCC(CC(=O)O)C(=O)NC(C(=O)NC(COC)C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3	NSMABJUGSNPHMN-BHYWQNONSA-N	No	6.3	572.325	0
9821951	AMESERGIDE	D02893		C25H35N3O	CC(C)N1C=C2CC3C(CC(CN3C)C(=O)NC4CCCCC4)C5=C2C1=CC=C5	KEMOOQHMCGCZKH-JMUQELJHSA-N	No	4.1	393.278	0
9547514	(22E)-1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydrovitamin D3 / (22E)-1alpha,25-dihydroxy-26,27-dimethyl-22,23-didehydrocholecalciferol			C29H46O3	CCC(CC)(CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	WHWKLKACDYYBGB-UFUMXLEGSA-N	No	5.6	442.345	0
9887258	CHEMBL93039			C22H24N2O3	CCCC(=O)C1=CN=C2C(=C1NC3=CC=CC=C3C)C=CC=C2OCCO	BMCBJKLELCZGBF-UHFFFAOYSA-N	No	4.4	364.179	0
9799061	CHEBI:67558			C19H22O7	CC1CC=CC(=O)C(C(CC=CC2=CC(=CC(=C2C(=O)O1)O)OC)O)O	NEQZWEXWOFPKOT-ULSULSEOSA-N	No	2.6	362.137	0
9978650	8-O-Acetylharpagide			C17H26O11	CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C	CAFTUQNGDROXEZ-XBDCZORHSA-N	No	-2.7	406.148	0
9812632	Cemadotin			C35H56N6O5	CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC3=CC=CC=C3)NC(=O)C(C(C)C)N(C)C	XSAKVDNHFRWJKS-IIZANFQQSA-N	No	4.2	640.431	0
9833535	BIM-23190			C57H79N13O12S2	CCC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CC6)CCO)C(=O)NC(C(C)O)C(=O)N	YIGPOHXLINPVGT-CVGVOFIUSA-N	No	0.2	1201.541	0
9840293	62008-22-4			C12H14CaO8	CCOC(=O)C=CC(=O)[O-].CCOC(=O)C=CC(=O)[O-].[Ca+2]	WOONQYHBMBCNDD-SYWGCQIGSA-L	Yes	NA	326.031	0
9888720	SCHEMBL3410335			C22H22N2O3S2	C1=CC=C(C=C1)CC(CS)C(=O)NC(CC2=CC=C(C=C2)C3=NC=CS3)C(=O)O	YPGILAVWVRBSAJ-MOPGFXCFSA-N	No	4	426.107	0
9796754	WAY-121898			C19H21NO3	CC1CCN(CC1)C(=O)OC2=CC=C(C=C2)OC3=CC=CC=C3	QRGQONAZHIKMGC-UHFFFAOYSA-N	No	4.5	311.152	0
9800933	CHEMBL366617			C20H25ClN2O2	C1CCC2C(C1)C3=C(O2)C(=CC(=C3)Cl)C(=O)NC4CN5CCC4CC5	LDYMIBZOCSHLBG-QGTPRVQTSA-N	No	3.7	360.16	0
9576838	Org 30029			C11H13ClN2O3S	COC1=C(C=C2C(=C1)C=C(S2)C(=NO)N)OC.Cl	DVWBMWJOYIFITF-UHFFFAOYSA-N	Yes	NA	288.034	0
9840246	SCHEMBL7476386			C16H12N4S2	C1CC2=C(C3=C1N4C=C(N=C4S3)C5=CC=CC=C5)N=C(S2)N	OZESVBXHAXGDMM-UHFFFAOYSA-N	No	4.3	324.05	0
9845807	228418-82-4			C28H38N2O2	CC(CCN1CCN(CC1)C2=CC=CC=C2OC)(C3=CC=CC=C3)C(=O)C4CCCCC4	GXVHRYDXBSTHCF-NDEPHWFRSA-N	No	6	434.293	0
9561016	Glucose phenylosazone			C18H22N4O4	C1=CC=C(C=C1)NN=CC(=NNC2=CC=CC=C2)C(C(C(CO)O)O)O	BZVNQJMWJJOFFB-QMMISXSQSA-N	No	1.9	358.164	0
9893978	b-Alanine,3-[1,1'-biphenyl]-4-yl-N-[(diphenoxyphosphinyl)methyl]-L-alanyl-			C31H31N2O6P	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(C(=O)NCCC(=O)O)NCP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4	JTQWXNZXTRVPHN-UHFFFAOYSA-N	No	2.9	558.192	0
9578327	Bastadin 9			C34H28Br4N4O8	C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C=C4)OC5=C(C=CC1=C5)O)Br)Br)O)Br	IHQGNSPVGIMQBJ-ZHEAWEGVSA-N	No	8.8	939.86	0
10149006	SCHEMBL24427			C5H13NO2P+	C[N+](C)(C)CCOP=O	GVUXJEPVLAPCQU-UHFFFAOYSA-N	No	-0.3	150.068	1
10198376	Ethyl glucuronide			C8H14O7	CCOC1C(C(C(C(O1)C(=O)O)O)O)O	IWJBVMJWSPZNJH-XDUWNTRXSA-N	No	-1.4	222.074	0
10380830	3D,7D,11D-Phytanic acid		HMDB0000417	C20H40O2	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O	RLCKHJSFHOZMDR-GUDVDZBRSA-N	No	8.3	312.303	0
10291556	MLS002222336			C14H13N3O4S2	CC1=CN=C(S1)NC(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C	ZAHQBPYQBHTECE-UHFFFAOYSA-N	No	1.5	351.035	0
10206531	B-tri			C18H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2O)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	XNBZPOHDTUWNMW-OUUCXATCSA-N	No	-5.3	488.174	0
10352851	1,1,1-trichloroheptane			C7H13Cl3	CCCCCCC(Cl)(Cl)Cl	XQFUVDNFWZHPEJ-UHFFFAOYSA-N	No	5	202.008	0
10236329	(R)-(+)-Ropivacaine			C17H26N2O	CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	ZKMNUMMKYBVTFN-OAHLLOKOSA-N	No	2.9	274.205	0
10473209	CHEMBL1783890			C20H24N4O2	CNC(=O)C1=CN=C(C=N1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2	DGWKVXVCPCPOAK-UHFFFAOYSA-N	No	2.5	352.19	0
10198308	2-(Sulfooxy)benzoic acid			C7H6O6S	C1=CC=C(C(=C1)C(=O)O)OS(=O)(=O)O	MOODSJOROWROTO-UHFFFAOYSA-N	No	0.7	217.989	0
10299754	SCHEMBL289710			C21H21O11+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	RKWHWFONKJEUEF-WYFQJXRYSA-O	No	NA	449.108	1
10304110	RO330-0802/001			C27H30Cl2N4O3S	COC1=C(C=C(C=C1)C2=CN=C(N=C2)SCC(=O)NCCC3CC(CN3)CC4=CC(=C(C=C4)Cl)Cl)OC	OPLAETMHSJFRBS-WIYYLYMNSA-N	No	5.6	560.142	0
10050129	BDBM37533			C21H21ClN2O8	CN(C)C1C2CC3C(C(=O)C4=C(C=CC(=C4C3O)Cl)O)C(=O)C2(C(=O)C(C1=O)C(=O)N)O	JHOHXJYRVSLQCB-AMESULRKSA-N	No	0.8	464.099	0
10240650	D-Phe-Cys-Tyr-D-Trp-Orn-Thr-Pen-ThrNH2			C50H69N11O11S2	CC(C(C(=O)N)NC(=O)C(C(C)(C)S)NC(=O)C(C(C)O)NC(=O)C(CCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N)O	DXVYSQMSPHKXQO-FGHAYEPSSA-N	No	0	1063.462	0
10171487	2-(4-(methylamino)phenyl)benzo[d]thiazol-6-ol			C14H12N2OS	CNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O	ZQAQXZBSGZUUNL-UHFFFAOYSA-N	No	3.9	256.067	0
10257217	CHEMBL1093015			C30H49N5O5	CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C)C(=O)NC(CC4CCC4)C(=O)C(=O)N)C	JBJUGFIZXDLNCK-GRNGOJQOSA-N	No	4.2	559.373	0
10152529	Taranabant racemate			C27H25ClF3N3O2	CC(C(CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)C(F)(F)F	QLYKJCMUNUWAGO-UHFFFAOYSA-N	No	6.5	515.159	0
10188072	SCHEMBL55596			C32H59N2O4S+	CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	UKZDKXJIYJZHHP-LMPRAWTQSA-O	No	7.4	567.42	1
10113707	KR-60436			C22H22F3N3O3	CC1=C(C=CC(=C1)OC)N2CCC3=C2C4=C(C(=CC=C4)OC(F)(F)F)N=C3NCCO	ZFDXQUVDLKGYIL-UHFFFAOYSA-N	No	3.7	433.161	0
10084023	4-[2-[(Benzothiazol-2-yl)thio]ethyl]-1H-imidazole			C12H11N3S2	C1=CC=C2C(=C1)N=C(S2)SCCC3=CN=CN3	PQYAMCXLVXMWMX-UHFFFAOYSA-N	No	2.5	261.039	0
10449757	Sb 215505			C19H16ClN3O	CC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC=CC4=C3C=CC=N4)Cl	HOVMHIRTZYQSKM-UHFFFAOYSA-N	No	4	337.098	0
10308091	CHEMBL1738840			C14H14N4O	COC1=CC(=NC=C1)CCC2=NC3=C(N2)C=CC=N3	YBOCDKFRGBOOFO-UHFFFAOYSA-N	No	1.9	254.117	0
10313053	RBFXRPPCWNJHEI-UHFFFAOYSA-N			C4H6O	CCC1=CO1	RBFXRPPCWNJHEI-UHFFFAOYSA-N	No	0.9	70.042	0
10125107	SCHEMBL1670775			C10H6O3	C1C(=O)C2=CC=CC=C2C(=O)C1=O	SLJWCCMDGTZEGQ-UHFFFAOYSA-N	No	0.9	174.032	0
10023247	1013427-48-9			C24H27N3O2	CN1CCN(CC1)C(=O)CC2C3=CC4=C(CCC4)C=C3C(=O)N2C5=CC=CC=C5	MBGOHVUPIPFVMM-UHFFFAOYSA-N	No	2.6	389.21	0
10441724	SCHEMBL164574			C6H10O3	COCCC(=C)C(=O)O	BVSNLLUBKCYZDR-UHFFFAOYSA-N	No	0.5	130.063	0
10231964	CHEMBL486634			C30H29Cl2N3O5	C1CCC(=CC1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCC(C(=O)O)O)C(=O)NC4=CC(=CC(=C4)Cl)Cl	XNSJRSAITGCUKS-UHFFFAOYSA-N	No	5.4	581.148	0
10307909	148869-66-3			C9H7N5	C1=CC(=CC=C1C#N)NN2C=NN=C2	NIUQWMRVGIXTKZ-UHFFFAOYSA-N	No	1.1	185.07	0
10375859	SCHEMBL17188581			C14H13NO	C1=CC=C2C=C(C=CC2=C1)OCC#CCN	JOKQBIIJLZJATJ-UHFFFAOYSA-N	No	2.6	211.1	0
10197702	Lithium succinate			C4H4Li2O4	[Li+].[Li+].C(CC(=O)[O-])C(=O)[O-]	WAHQBNXSPALNEA-UHFFFAOYSA-L	Yes	NA	130.043	0
10464751	2-(2-oxopyrrolidin-1-yl)butanoic Acid			C8H13NO3	CCC(C(=O)O)N1CCCC1=O	IODGAONBTQRGGG-UHFFFAOYSA-N	No	0.3	171.09	0
10088227	6-nitro-2,3-bis(oxidanylidene)-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide			C12H6N4O6S	C1=CC2=C(C(=C1)S(=O)(=O)N)C(=CC3=NC(=O)C(=O)N=C23)[N+](=O)[O-]	WRLIFEFFQLCCNE-UHFFFAOYSA-N	No	-0.5	334.001	0
10481973	L-Aspartic acid ditetradecyl ester			C32H63NO4	CCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCC)N	CVHFBQOLUKYLTC-PMERELPUSA-N	No	12.4	525.476	0
10126848	SCHEMBL1044719			C21H47NO4P+	CCCCCCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O	YYCVMVGPNGDTSQ-UHFFFAOYSA-O	No	6.9	408.324	1
10032557	SCHEMBL3186498			C28H32F3N5O12	CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N	DBONCLMUFKVTOF-DSFVOBFGSA-N	No	-3.3	687.2	0
10103176	methoxydifluoracetic acid			C3H4F2O3	COC(C(=O)O)(F)F	KCGCXLSDRPQIHU-UHFFFAOYSA-N	No	0.4	126.013	0
10435235	209984-57-6			C26H23F2N3O4	CC(C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)C(C4=CC(=CC(=C4)F)F)O	ULSSJYNJIZWPSB-CVRXJBIPSA-N	No	3	479.166	0
10125936	UNII-T3FVA41C2Z			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O	PVXPPJIGRGXGCY-IPFGBZKGSA-N	No	-4.3	342.116	0
10114058	SCHEMBL3074747			C21H30N2O4S2	CC(C)S(=O)(=O)NCC(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CCNS(=O)(=O)C	ULRDYYKSPCRXAJ-UHFFFAOYSA-N	No	3.4	438.165	0
10221338	9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine			C15H12N4S	CC1=NN=C2N1C3=C(C=CS3)C(=NC2)C4=CC=CC=C4	SIRFTOWPWPCSOP-UHFFFAOYSA-N	No	1.1	280.078	0
10379598	SCHEMBL564328			C11H12Cl3N3	C1CN=C(N1)NC2=C(C=C(C=C2Cl)CCCl)Cl	INWOXHJMQZCQQY-UHFFFAOYSA-N	No	2.4	291.01	0
10404153	ACETAMINOPHENGLUCURONIDE			C14H17NO8	CC(=O)NC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O	IPROLSVTVHAQLE-ZAOAHOKWSA-N	No	-0.8	327.095	0
10411419	Arg-Gly-Asp-Cys			C15H27N7O7S	C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)N)CN=C(N)N	AEGSIYIIMVBZQU-CIUDSAMLSA-N	No	-6.3	449.169	0
10060463	NA			C9H18N4O4	CC(CC(C(=O)O)NCC(=O)O)CN=C(N)N	BEUMZLYCBRLYSB-GDVGLLTNSA-N	No	-3.7	246.133	0
10219395	Propaneperoxoic acid, 2-hydroxy-			C3H6O4	CC(C(=O)OO)O	LLWVBKQQPPRNEX-UHFFFAOYSA-N	No	-0.6	106.027	0
10219960	SCHEMBL9644409			C11H17NO3	CC(C)C(C(C1=CC(=C(C=C1)O)O)O)N	VVDPOWIURJKJOX-UHFFFAOYSA-N	No	0.1	211.121	0
10374549	SCHEMBL20081			C7H10O3	C=C(CCC1CO1)C(=O)O	AOWRXQWYDNLPGG-UHFFFAOYSA-N	No	0.7	142.063	0
10125119	SCHEMBL160481			C7H10N2O4	CC1=C(C(=O)NO1)C(C)(C(=O)O)N	PYIORUXTCRBMBN-UHFFFAOYSA-N	No	-2.8	186.064	0
10389981	CHEMBL331755			C28H26N2O5	CCC1=C(N2C=CC=C(C2=C1C(=O)C(=O)N)OCC(=O)O)CC3=CC=CC=C3CC4=CC=CC=C4	LNIJDTKDAASOIT-UHFFFAOYSA-N	No	5.5	470.184	0
10332862	SCHEMBL343017			C6H17NO6P2	C(CCC(P(=O)(O)O)P(=O)(O)O)CCN	GZXOQTCIHDBRDF-UHFFFAOYSA-N	No	-5.1	261.053	0
10391971	DPMA			C27H31N5O6	CC1=CC=CC=C1C(CNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)C5=CC(=CC(=C5)OC)OC	BUHVIAUBTBOHAG-FOYDDCNASA-N	No	3.3	521.227	0
10270889	4-(1-((1-naphthyl)methyl)benzimidazole-2-ylthio)butyric acid			C22H20N2O2S	C1=CC=C2C(=C1)C=CC=C2CN3C4=CC=CC=C4N=C3SCCCC(=O)O	ASUHOMGTZLJQAK-UHFFFAOYSA-N	No	5	376.125	0
10199501	SCHEMBL2069556			C20H25NO2S2	CC(CNC1COC2=CC=CC=C2SC1)CSC3=CC=CC=C3OC	HZQHAAFWVRDHMZ-UHFFFAOYSA-N	No	4.8	375.133	0
10018664	cafestol			C20H28O3	CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3	DNJVYWXIDISQRD-JTSSGKSMSA-N	No	3.3	316.204	0
10321901	YM-341619			C22H21F3N6O2	C1COCCN1C2=CC=C(C=C2)NC3=NC=C(C(=N3)NCC4=C(C=CC(=C4F)F)F)C(=O)N	IUUUCMFTTBSFIT-UHFFFAOYSA-N	No	3.4	458.168	0
10248159	UNII-115OSL8W3F			C24H29NO2	CC1(CC2=C(O1)C(=CC=C2)OCCNCC3=CC=CC(=C3)C4=CCCC4)C	RAIDOKRWKAIHOH-UHFFFAOYSA-N	No	4.8	363.22	0
10177003	SCHEMBL12152164			C11H22NO4+	CC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C	LRCNOZRCYBNMEP-UHFFFAOYSA-O	No	0.8	232.155	1
10043540	CHEMBL229417			C20H21N3O3	CC1=C(C=CC2=C1OC(=O)C=C2N3CCNCC3)OCC4=CN=CC=C4	DQYRZHIBHZNYMR-UHFFFAOYSA-N	No	1.9	351.158	0
10336074	Adenosine, N-cyclopentyl-5'-deoxy-			C15H21N5O3	CC1C(C(C(O1)N2C=NC3=C2N=CN=C3NC4CCCC4)O)O	RGIGEXFJZVCYJT-PMXXHBEXSA-N	No	1.4	319.164	0
10275789	PIK-75			C16H14BrN5O4S	CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)N=CC2=CN=C3N2C=C(C=C3)Br	QTHCAAFKVUWAFI-DJKKODMXSA-N	No	3.8	450.995	0
10133297	CHEMBL78012			C15H14IN3	CN(C)C1=CC=C(C=C1)C2=CN3C=C(C=CC3=N2)I	GUJHUHNUHJMRII-UHFFFAOYSA-N	No	4.2	363.023	0
10234160	SCHEMBL38156			C6H24N2O24P8	C(CN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O)N(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O	OONAZZXMZHQPBA-UHFFFAOYSA-N	No	-17.8	755.862	0
10249378	N-[2-(7-Hydroxy-3,4,6-trimethoxyphenanthren-1-yl)ethyl]-N-methylacetamide			C22H25NO5	CC(=O)N(C)CCC1=CC(=C(C2=C1C=CC3=CC(=C(C=C32)OC)O)OC)OC	UXHXFNAMTQWXOM-UHFFFAOYSA-N	No	3.7	383.173	0
10477896	1-(Perfluorohexyl)octane			C14H17F13	CCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	WRYIIOKOQSICTB-UHFFFAOYSA-N	No	8.7	432.112	0
10096710	SCHEMBL4003361			C26H22Cl2N2O3	CC1=CC(=CC=C1)C(CC2=NN(C(=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OC)C(=O)O	UZCIUKFEIOCAOC-UHFFFAOYSA-N	No	6.6	480.101	0
10028436	SB-656104			C25H30ClN3O3S	C1CC(N(C1)S(=O)(=O)C2=CC3=C(C=C2)C=CN3)CCN4CCC(CC4)OC5=CC=C(C=C5)Cl	QEGMGDYIJDZJCI-OAQYLSRUSA-N	No	5	487.17	0
10359083	CHEMBL383765			C16H21N7O	CCCCNC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CN=C(C=C3)C	UEIOLEMXCBOQAX-UHFFFAOYSA-N	No	1.4	327.181	0
10278847	Galalpha1-3Galbeta1-4Glcbeta			C18H32O16	C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O)O	ODDPRQJTYDIWJU-MDSPGJTKSA-N	No	-6.3	504.169	0
10487029	2,3-diaminobenzamide			C7H9N3O	C1=CC(=C(C(=C1)N)N)C(=O)N	NAWJZCSEYBQUGY-UHFFFAOYSA-N	No	-0.3	151.075	0
10082400	NA			C8H15FO6	C(CF)OC1C(C(C(C(O1)CO)O)O)O	UEENRUWRUXLDOV-JAJWTYFOSA-N	No	-1.8	226.085	0
10131079	CHEMBL47975			C13H15N3O2	CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=O)C	GDZXNMWZXLDEKG-UHFFFAOYSA-N	No	0.7	245.116	0
10311609	Sucrose, 1-laurate			C24H44O12	CCCCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	AYOPSBMGRBUJSJ-VQXBOQCVSA-N	No	1.5	524.283	0
10395901	NA			C35H49N9O18	CC(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N	BNYJPDARZGJGMS-CJGHIFADSA-N	No	-8.4	883.32	0
10294803	SCHEMBL5557442			C15H25N3O10	C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O	VUKRINAZBJIJPR-UHFFFAOYSA-N	No	-8.2	407.154	0
10056447	SCHEMBL6454009			C42H58N8O8S2	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NS(=O)(=O)N(C)CC3=CC=CC=N3)O)O)NS(=O)(=O)N(C)CC4=CC=CC=N4	BFOOFWVAELCGMN-RRUVMKMCSA-N	No	3.4	866.382	0
10350556	AC-L-CYS-OH			C8H14N2O5S2	CC(=O)NC(CSSCC(C(=O)O)N)C(=O)O	ZLCOWUKVVFVVKA-GDVGLLTNSA-N	No	-3.7	282.034	0
10160968	CHEMBL208009			C25H28N4O4	CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)C(=O)NC4(CCNCC4)CC(=O)NO	BODLESUVCQEUII-UHFFFAOYSA-N	No	2.6	448.211	0
10290302	CHEMBL404529			C42H41ClN2O4S	CC1=C(C(=CC=C1)C)CS(=O)(=O)NCCC2=C(C3=C(N2C(C4=CC=CC=C4)C5=CC=CC=C5)C=CC(=C3)Cl)CCCC6=CC=C(C=C6)C(=O)O	YOFBEFNLUYVWRR-UHFFFAOYSA-N	No	9.8	704.248	0
10199287	NPS-R-467			C18H23NO	CC(C1=CC(=CC=C1)OC)NCCCC2=CC=CC=C2	WOPAHKKTEVUGOE-OAHLLOKOSA-N	No	4	269.178	0
10011858	2-mercaptoethyl formate			C3H6O2S	C(CS)OC=O	UAEQUXKDKOVLOU-UHFFFAOYSA-N	No	0.4	106.009	0
10255622	RO320-2947/001			C26H36ClN3O5	CC(C(CN1CCC(CC1)CC2=CC=C(C=C2)Cl)NC(=O)NC3=CC(=C(C(=C3)OC)OC)OC)O	JYDVJNOBDUOZJC-UGNFMNBCSA-N	No	4	505.234	0
10197984	LY 379268			C7H9NO5	C1C(C2C(C2O1)C(=O)O)(C(=O)O)N	YASVRZWVUGJELU-MDASVERJSA-N	No	-4.3	187.048	0
10315623	SCHEMBL4760211			C14H23FN4O3S	CC1(CCN(CC1)S(=O)(=O)C)NCC(=O)N2CC(CC2C#N)F	ZPUILNOHDOBYOB-UHFFFAOYSA-N	No	-0.3	346.147	0
10346419	SCHEMBL5041149			C20H21Br2NO5	CC1=CC(=CC(=C1O)C(C)C)OC2=C(C=C(C(=C2Br)C)NC(=O)CC(=O)O)Br	OFWBZRKBUNJCJT-UHFFFAOYSA-N	No	5.8	514.977	0
10130325	57296-04-5			C8H16O3S	CC(C)OC(=O)C(CCSC)O	HTDCLHZBSWMJGI-UHFFFAOYSA-N	No	1.3	192.082	0
10391880	L020318			C28H28ClN5O3	CC1=CC(=CC(=C1C)C)C2=C(C3=CC(=C(C=C3NC2=O)Cl)C(=O)NC4=NC=NC=C4)OCCC5CCN5	XESORVDKNANWAB-UHFFFAOYSA-N	No	4	517.188	0
10345131	UNII-K7126P56OO			C30H31N3O3	C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5	KLWUUPVJTLHYIM-RUZDIDTESA-N	No	4.1	481.237	0
10051061	CHEMBL412854			C21H19N5O7S	CCCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=C(C=C4)[N+](=O)[O-]	YERSTMYMPKDGOL-UHFFFAOYSA-N	No	3.3	485.101	0
10471478	UNII-JO8EVV007Q			C17H12F4O2	C1CC1(C2=CC(=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)F)C(=O)O	STSYUQWYKFKDNG-UHFFFAOYSA-N	No	4.3	324.077	0
10099996	SCHEMBL5209827			C35H60O7	CC1=C2C(=C(C(=C1C)OC3C(C(C(C(O3)CO)O)O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	BWSBEWKXOZREHV-OXEIGUSZSA-N	No	8.9	592.434	0
10478424	NA			C25H33FN4O2	COC1=CC=CC=C1N2CCN(CC2)CCN(C3=NC(=CC=C3)F)C(=O)C4CCCCC4	OKSNXQNJHBOXDU-UHFFFAOYSA-N	No	4.7	440.259	0
10262954	4-(4-nitrophenyl)-1,2,4-triazolidine-3,5-dione			C8H6N4O4	C1=CC(=CC=C1N2C(=O)NNC2=O)[N+](=O)[O-]	UTMXMYSMOXIBFN-UHFFFAOYSA-N	No	0.5	222.039	0
10012746	1H-Indole-3-ethanamine, N-methoxy-			C11H14N2O	CONCCC1=CNC2=CC=CC=C21	IPDWWXSORFZFOB-UHFFFAOYSA-N	No	2.1	190.111	0
10248089	NODOSIN			C20H26O6	CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C	WZYJEEIAFBHYJS-SONIPUFESA-N	No	1.5	362.173	0
10176506	SCHEMBL11224242			C6H10O7	C(C(C(C(C(=O)C(=O)O)O)O)O)O	VBUYCZFBVCCYFD-PZGQECOJSA-N	No	-2.9	194.043	0
10292707	UNII-6Z77FY8ZWZ			C18H22F3NO4	CCCC1=C(C(=C2C(=C1)C(=NO2)C(F)(F)F)CCC)OC(C)(C)C(=O)O	RUIWUDJYVYEUJX-UHFFFAOYSA-N	No	5.5	373.15	0
10360825	CHEMBL109316			C19H17NO6	COC1=C(C=C(C=C1)C(CC(=O)O)N2C(=O)C3=CC=CC=C3C2=O)OC	WXRGZYUMDIVFNG-UHFFFAOYSA-N	No	1.9	355.106	0
10010303	(2S)-N-[(1S,2R,3R,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-[(2-morpholinoacetyl)amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[(2-morpholinoacetyl)amino]butanamide			C40H60N6O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)CN3CCOCC3)O)O)NC(=O)CN4CCOCC4	YHKZDBALMCNUQR-JJIMUVMESA-N	No	2.5	752.447	0
10466871	CHEMBL24556			C15H15NO2	CC1=CC(=O)N(C2=C3C=C(OC3=C(C=C12)C)C)C	BNKSKQXNUGCBBE-UHFFFAOYSA-N	No	2.6	241.11	0
10346815	SCHEMBL3124681			C23H33N3O11	CCOC(CC1=CC=CC=C1)(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	USSUELKKGFYSBL-UHFFFAOYSA-N	No	-6.4	527.212	0
10262438	L-Buthionine Sulfoxide			C8H17NO3S	CCCCS(=O)CCC(C(=O)O)N	KOGSTWSVCBVYHO-OGUFLRPBSA-N	No	-2.7	207.093	0
10314391	NA			C8H10ClF4NO4S	CC(=O)NC(CSC(C(F)Cl)(OC(F)F)F)C(=O)O	PTHBYMYJBXMZOA-QKHRUCGASA-N	No	2.1	326.996	0
10479502	Elubrixin	D10332		C17H17Cl2FN4O4S	C1CN(CCN1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl	YQYFEGTYCUQBEI-UHFFFAOYSA-N	No	2.5	462.033	0
10344235	CHEMBL86247			C27H24N8	CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=C(C=NC5=CC=CC=C54)C6=NNN=N6)N=C(C=C2C)C	PAHUVVNSHGPBOR-UHFFFAOYSA-N	No	5	460.212	0
10176661	UNII-XBH432G01F			C12H16O3	CC1(CCC2=CC(=C(C=C2O1)OC)O)C	JXPHIHWXMBYJAU-UHFFFAOYSA-N	No	2.5	208.11	0
10114553	CHEMBL402759			C24H22N4O3S	C1CN(S(=O)(=O)C1)C2=CC3=C(C=C2)NN=C3NC(=O)CC4=CC=C(C=C4)C5=CC=CC=C5	ACNJMIYZGUUYIE-UHFFFAOYSA-N	No	3.6	446.141	0
10419304	N-Nitroso-L-proline	C19485		C5H8N2O3	C1CC(N(C1)N=O)C(=O)O	WLKPHJWEIIAIFW-BYPYZUCNSA-N	No	0.3	144.053	0
10220285	BL-11282			C12H12ClN3	CC1=C(C2=C(N1)C=CC(=C2)Cl)C3=NCCN3	DZGWFFPRFKGZOR-UHFFFAOYSA-N	No	2	233.072	0
10367662	Ki16425			C23H23ClN2O5S	CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O	LLIFMNUXGDHTRO-UHFFFAOYSA-N	No	4.5	474.102	0
10062693	6-CHLORO-L-TRYPTOPHAN	C21866		C11H11ClN2O2	C1=CC2=C(C=C1Cl)NC=C2CC(C(=O)O)N	FICLVQOYKYBXFN-VIFPVBQESA-N	No	-0.3	238.051	0
10047509	CHEMBL1784130			C21H16F4N4O	CC1C(NC(=N1)C2=CN(C(=O)C=C2)C(F)F)(C3=CC=C(C=C3)F)C4=CN=C(C=C4)F	MUTOQFPGGSSVLM-QKVFXAPYSA-N	No	2.9	416.126	0
10226546	AR-C155858			C21H27N5O5S	CC1=C(C(=NN1)C)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)CC(C)C)C(=O)N4CC(CO4)O	ISIVOJWVBJIOFM-ZDUSSCGKSA-N	No	1.9	461.173	0
10202000	CHEMBL593796			C24H24N4O3	CC1=C(N=C(O1)C2=CC=CC=C2)CCCC3=CC=C(C=C3)CC(C(=O)O)N4N=CC=N4	MBNINRCJDJMURD-UHFFFAOYSA-N	No	5	416.185	0
10371639	NA			C36H56O8	CCCCCCCCCCCCCC(=O)C1(C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C)O	MMSMZJSGBGBWTM-RDAQKKKNSA-N	No	5.5	616.398	0
10263142	191937-01-6			C13H25NO2	C1CCC(CC1)CC(=O)CCCNCCO	UFOZFVZWQFRZDS-UHFFFAOYSA-N	No	1.8	227.189	0
10221228	SCHEMBL3680814			C18H12O3	C1=CC=C(C=C1)C23C4=CC=CC5=C4C(=CC=C5)C(O2)OO3	RWQOKFNYMOMEBR-UHFFFAOYSA-N	No	3.8	276.079	0
10410511	OMDM-1			C27H45NO3	CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)CO	ICDMLAQPOAVWNH-JRUKXMRZSA-N	No	8	431.34	0
10103424	3-aminoquinolin-2(1H)-one			C9H8N2O	C1=CC=C2C(=C1)C=C(C(=O)N2)N	KWMUSDDZNYHIBR-UHFFFAOYSA-N	No	0.9	160.064	0
10004273	SCHEMBL314933			C24H31N3O6	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)O	AYXUWDWQELVKCO-VBSNWNEZSA-N	No	2.5	457.221	0
10354532	SCHEMBL156446			C5H12O7P2	CC(C)(C=C)OP(=O)(O)OP(=O)(O)O	CIZQDJCTZDICPQ-UHFFFAOYSA-N	No	-1.4	246.006	0
10219513	2-Amino-5-hydroxy-4-oxopentanoic acid			C5H9NO4	C(C(C(=O)O)N)C(=O)CO	FRTKOPTWTJLHNO-UHFFFAOYSA-N	No	-4.4	147.053	0
10142798	CHEMBL428910			C25H30F3N5O2S	C1CC(CCC1CCN2CCN(CC2)C3=CC(=CC(=C3)C(F)(F)F)C#N)NS(=O)(=O)C4=CN=CC=C4	FZTKOLKXELORMS-UHFFFAOYSA-N	No	3.9	521.207	0
10020197	NA			C20H23NO4	C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)[O-]	DCCVMFXSNQNRAA-UHFFFAOYSA-N	No	2.7	341.163	0
10134521	SCHEMBL6536085			C22H30N4O2	CC1=NC=C(C=N1)C(CCCCCCC2=NC3=C(CCCN3)C=C2)CC(=O)O	NJDBZBVQIMZWPP-UHFFFAOYSA-N	No	4.3	382.237	0
10012289	SCHEMBL80286			C4H12N2O3P+	C(CO[P+](=O)OCCN)N	FSGWIBFLAJVYHX-UHFFFAOYSA-N	No	-1.9	167.059	1
10343227	3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide			C19H18F3N3O6	CC(=O)NC1=CC=C(C=C1)OCC(C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O	YVXVTLGIDOACBJ-UHFFFAOYSA-N	No	2.2	441.115	0
10265481	CHEMBL190860			C15H17FN2S	CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)F)N	ODXYYPIOITXURW-UHFFFAOYSA-N	No	3.2	276.11	0
10093830	HT-2 Toxin			C22H32O8	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C	PNKLMTPXERFKEN-MLXHEQMXSA-N	No	0.4	424.21	0
10360677	3-(3-Quinuclidinyloxymethyl)-10-methyl-10H-phenothiazine			C21H24N2OS	CN1C2=C(C=C(C=C2)COC3CN4CCC3CC4)SC5=CC=CC=C51	BJKLXLFUNGWPER-UHFFFAOYSA-N	No	4	352.161	0
10410121	SCHEMBL53775			C26H48O4	CC(C)CCCCCCC1(CCCCC1(CCCCCCC(C)C)C(=O)O)C(=O)O	OLAQBFHDYFMSAJ-UHFFFAOYSA-N	No	9.3	424.355	0
10226415	SCHEMBL6788388			C22H23F2N5O2S	CC(CN(C)C)NC(=O)C1=CC=C(C=C1)NC2=NC(=C(S2)C(=O)C3=C(C=CC=C3F)F)N	KFWFBALDPSVAFT-UHFFFAOYSA-N	No	4.7	459.154	0
10200069	CHEMBL1956608			C18H17BrN4O	CC1=CC(=NC(=N1)C2=CC=C(C=C2)Br)NCCC3=C[N+](=CC=C3)[O-]	ANESWNKKPIMPNA-UHFFFAOYSA-N	No	3.2	384.059	0
10329583	Pentanedioic acid, 3-(hydroxymethyl)-			C6H10O5	C(C(CC(=O)O)CO)C(=O)O	IEPDKRIDROAXQP-UHFFFAOYSA-N	No	-1.2	162.053	0
10469217	N-[2-(3,5-Dioxopiperazino)-1-methylethyl]-N-(2-amino-2-oxoethyl)glycine			C11H18N4O5	CC(CN1CC(=O)NC(=O)C1)N(CC(=O)N)CC(=O)O	FVXYGBPOWCUSEP-UHFFFAOYSA-N	No	-4.1	286.128	0
10022549	SCHEMBL9017612			C21H30O6	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)CO)O	HESFZGWRDUVOMS-UKSDXMLSSA-N	No	0.4	378.204	0
10086927	CHEMBL130994			C16H11NO6	C1=CC(=C(C=C1C(=O)C2=C3C=C(C(=CC3=CC(=O)N2)O)O)O)O	JDHSEPKENKFHQF-UHFFFAOYSA-N	No	0.2	313.059	0
10098735	RO116-4875/608			C27H37Cl2N3O4	CC(C)C(CN1CCC(CC1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)NC3=CC(=C(C(=C3)OC)OC)OC	FQHUEFRHSWYBQS-QHCPKHFHSA-N	No	6.2	537.216	0
10307940	N-monoethyl-L-arginine			C8H18N4O2	CCNC(CCCN=C(N)N)C(=O)O	BUVCJVSDXCCEOY-LURJTMIESA-N	No	-3.3	202.143	0
10050439	CHEMBL8732			C20H17N5O7S	CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=C(C=C4)[N+](=O)[O-]	GRIXSFHJKXADFX-UHFFFAOYSA-N	No	2.9	471.085	0
10337403	CHEMBL119013			C21H24ClNO	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC(=CC=C4)Cl	FMPUWHUXNOPVQS-UHFFFAOYSA-N	No	5.1	341.155	0
10110873	Xanthoanthrafil			C19H23N3O6	CC(CO)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NCC2=CC(=C(C=C2)OC)OC	ZISFCTXLAXIEMV-UHFFFAOYSA-N	No	2.7	389.159	0
10276539	CHEMBL82602			C26H25NO5S	CC1=C(N=C(O1)C2=CC=CS2)CCOC3=CC=C(C=C3)CC(C)(C(=O)O)OC4=CC=CC=C4	KWSPYUOBNIMILB-UHFFFAOYSA-N	No	5.8	463.145	0
10443207	CHEMBL461506			C11H23N3O	C1CCN(CC1)C(=O)C(CCCCN)N	MDGXMHHGFICIAS-JTQLQIEISA-N	No	-0.2	213.184	0
10156040	SCHEMBL376751			C20H19ClN2O3	CCN1C2=C(C=CC(=N2)C)C(=C(C1=O)CCC(=O)O)C3=CC(=CC=C3)Cl	XYFVLSWIYKWKTC-UHFFFAOYSA-N	No	3.1	370.108	0
10329261	2-fluoro-3-hydroxypropanoic acid			C3H5FO3	C(C(C(=O)O)F)O	SVYXLQRWNWOHSJ-UHFFFAOYSA-N	No	-0.5	108.022	0
10078572	ARL 67156			C15H24Br2N5O12P3	CCN(CC)C1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)O	ILXFKEOLRYLPJG-IDTAVKCVSA-N	No	-2.7	718.898	0
10442271	N-carbamimidoyl-anthranilic acid			C8H9N3O2	C1=CC=C(C(=C1)C(=O)O)N=C(N)N	FCEQRBOTYXIORK-UHFFFAOYSA-N	No	-0.1	179.069	0
10399186	40255-48-9			C13H21N3O	COC1=CC=CC=C1N2CCN(CC2)CCN	NDVVQPVEUGLAPX-UHFFFAOYSA-N	No	0.9	235.168	0
10476721	SCHEMBL3113681			C24H23F2NO3	CC(=O)N(CC1=C(C=CC(=C1)OC)CCF)C2=C(C=CC(=C2)F)OC3=CC=CC=C3	QFQVNHRTEMESES-UHFFFAOYSA-N	No	5	411.165	0
10478302	SCHEMBL2651487			C20H23FN2O4S2	C1CC1S(=O)(=O)C2=CC=C(C=C2)C(CC3CCOCC3)C(=O)NC4=NC=C(S4)F	DBMFNEZMJWKKPU-UHFFFAOYSA-N	No	3.3	438.108	0
10011944	4-(nitrooxy)butan-1-ol			C4H9NO4	C(CCO[N+](=O)[O-])CO	FBOGSWRRYABFKU-UHFFFAOYSA-N	No	0.9	135.053	0
10419662	65160-21-6			C10H6O3	C1=CC=C2C(=C1)C(=O)C=C(O2)C=O	STIGNTJPMPNNCK-UHFFFAOYSA-N	No	1.6	174.032	0
10214439	SCHEMBL101519			C8H7ClO3	C1=CC=C(C=C1)OC(C(=O)O)Cl	HABAPWZXRLIZDL-UHFFFAOYSA-N	No	2.2	186.008	0
10047612	SB-612111			C24H29Cl2NO	CC1=CC=CC2=C1CCC(CC2O)CN3CCC(CC3)C4=C(C=CC=C4Cl)Cl	OHRDCQFCAWLDBP-SBUREZEXSA-N	No	6	417.163	0
10112442	SCHEMBL1469767			C18H16N5S+	CC1=C(SC(=N1)[N+]2=C(N=NN2C3=CC=CC=C3)C4=CC=CC=C4)C	YEIPDMVCOQKQHV-UHFFFAOYSA-N	No	6	334.113	1
10444293	SCHEMBL1519383			C12H16O5	CCCC1=C(C(=C(O1)C(C)C(=O)O)C(=O)O)C	FAMMUGVWHNGTRN-UHFFFAOYSA-N	No	2.1	240.1	0
10470327	5-O-Methylapigenidin			C16H13O4+	COC1=C2C=CC(=[O+]C2=CC(=C1)O)C3=CC=C(C=C3)O	BAQIKFNPBDUJNB-UHFFFAOYSA-O	No	NA	269.081	1
10171232	NA			CH2BNO3	B(O)(O)OC#N	KVMPQUTWRWVTQP-UHFFFAOYSA-N	No	NA	87.013	0
10176511	138402-05-8			C11H18N2O	CCCCC1=NC2(CCCC2)C(=O)N1	IWKWOYOVCXHXSS-UHFFFAOYSA-N	No	1.6	194.142	0
10265467	SCHEMBL1798891			C13H24O6	CC1C(CC(C(O1)OC(C)CCCCC(=O)O)O)O	KBTQMAFDKPKMEJ-UHFFFAOYSA-N	No	0.4	276.157	0
10329542	Guanidine, (6-aminohexyl)-			C7H18N4	C(CCCN=C(N)N)CCN	YCFMDZYUHFANML-UHFFFAOYSA-N	No	-0.8	158.153	0
10313401	CHEMBL595172			C10H17NO2	C1CC2C1CC(C2)(CC(=O)O)CN	NDDZVQRQVFTNSN-JWHQNHQBSA-N	No	-1.5	183.126	0
10362154	CHEMBL338468			C14H21IN2O2	CCN(CC)CCNC(=O)C1=CC(=C(C=C1)OC)I	RWGKBVGXDDWKEJ-UHFFFAOYSA-N	No	2.6	376.065	0
10371492	CHEMBL309823			C28H28Cl2N2O7S	CC1(CCN1S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C(=O)NC(CC3=CC=C(C=C3)C4=C(C=CC=C4OC)OC)C(=O)O	QYLJBVNSXNPXCO-DWACAAAGSA-N	No	5.2	606.099	0
10041628	CHEMBL1790733			C15H21N5O3	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4CC(C(O4)CO)O	VBGZTYNASPQLSI-QJPTWQEYSA-N	No	1.1	319.164	0
10205965	CHEMBL362331			C33H38N2O	CCN(CC)C(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3CCC4=CC=CC=C4)C5=CC=CC=C5	ZJOPBPNTQRUJNM-UHFFFAOYSA-N	No	7.2	478.298	0
10193224	CHEMBL419936			C17H12O6	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OCC(=O)O)O	YSEQWIWCJREEAV-UHFFFAOYSA-N	No	2.4	312.063	0
10201331	SCHEMBL2196400			C21H24ClNO5	C1=CC=C(C(=C1)C(=O)NC2=C(C=CC(=C2)Cl)OCCCCCCCC(=O)O)O	BKVAEODYMCBDDQ-UHFFFAOYSA-N	No	5.2	405.134	0
10253562	Sulfolithocholate		HMDB0000907	C24H40O6S	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C	AXDXVEYHEODSPN-YPLGJCPNSA-N	No	5.9	456.255	0
10149043	butyl-hydroxy-anisole			C11H16O2	CCCCC(O)OC1=CC=CC=C1	JVVOJOLMXDQGSB-UHFFFAOYSA-N	No	3.2	180.115	0
10395959	DPP-AZT			C45H80N5O11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC	HMZKKYMNYNQXPZ-JIXLOVBSSA-N	No	14	897.559	0
10130377	5-ETHYL-1-PHENYL-1H-PYRIDIN-2-ONE			C13H13NO	CCC1=CN(C(=O)C=C1)C2=CC=CC=C2	VANOHWLVAFCHBO-UHFFFAOYSA-N	No	2.3	199.1	0
10068100	CHEMBL119664			C21H23Cl2NO	CN1C2CCC1CC(C2)OC(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl	DAAKBMHWKLVSKY-UHFFFAOYSA-N	No	5.7	375.116	0
10073864	CHEMBL77490			C24H26ClN7O2	C1CC(C1)NC2=NC(=C(N(C2=O)CC(=O)NCC3=CC=C(C=C3)C(=N)N)C4=CC(=CC=C4)N)Cl	QTEZLPKXQWGAMA-UHFFFAOYSA-N	No	1.8	479.184	0
10429020	CHEMBL97943			C17H12F3NO3S	CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=C2C3=CC=CC=C3)C(F)(F)F	KKBWWVXRKULXHF-UHFFFAOYSA-N	No	3.8	367.049	0
10032265	CHEMBL487476			C30H29Cl2N3O5	C1CCC(=CC1)C2=CC=C(C=C2)N(CC3=CC=C(C=C3)C(=O)NCC(C(=O)O)O)C(=O)NC4=CC(=CC(=C4)Cl)Cl	XNSJRSAITGCUKS-HHHXNRCGSA-N	No	5.4	581.148	0
10157775	SCHEMBL6782332			C22H29N3O2S	CCOC1=CC=CC=C1N2CCN(CC2)CCCC3CC(=NO3)C4=CC=CS4	SAALQOZACCRBAA-UHFFFAOYSA-N	No	4.5	399.198	0
10309114	UNII-6PJC3KPK6S			C17H23N5O2S	CCC1=NC2=C(N1CCCCNS(=O)(=O)C)C3=CC=CC=C3N=C2N	YZOQZEXYFLXNKA-UHFFFAOYSA-N	No	1.9	361.157	0
10268705	CHEMBL278213			C21H23NO3	COC1=CC=CC=C1C(=O)NCC2(CCC(=O)CC2)C3=CC=CC=C3	RJSMFDVWSTTYQJ-UHFFFAOYSA-N	No	2.9	337.168	0
10261127	SCHEMBL49423			C6H12O3	CCC(CCO)C(=O)O	QFZLUQQCLPDEIL-UHFFFAOYSA-N	No	0.3	132.079	0
10450624	{3-[(5-Chloro-1,3-Benzothiazol-2-Yl)methyl]-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl}acetic Acid			C14H10ClN3O4S	C1=CC2=C(C=C1Cl)N=C(S2)CN3C(=O)C=CN(C3=O)CC(=O)O	RQWICELTTDJODO-UHFFFAOYSA-N	No	1.6	351.008	0
10225885	CHEMBL363550			C31H34N2O	CCNC(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3CCC4=CC=CC=C4)C5=CC=CC=C5	SMEALXDSTRDBRR-UHFFFAOYSA-N	No	6.6	450.267	0
10489145	5-iodopyridin-3-ol			C5H4INO	C1=C(C=NC=C1I)O	DSEJPUFYKFQODK-UHFFFAOYSA-N	No	1.1	220.934	0
10147242	NA			C41H52F2N3O5+	CCN(C1=CC(=CC(=C1)F)F)C(=O)C2=CN(C3=C(C2=O)C=CC(=C3)OCCCCCCC[N+]4(CCCCC4)C)C5=CC(=CC(=C5)OCC)OCC	VGQTTXKALQUASW-UHFFFAOYSA-N	No	8.6	704.388	1
10220327	(-)-zileuton			C11H12N2O2S	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O	MWLSOWXNZPKENC-ZETCQYMHSA-N	No	1.6	236.062	0
10210815	GR sulfonamide modulator, 12			C30H27F3N2O6S	CC1=C(C=CC=C1N(CC2=CC=C(C=C2)OC3=CC(=C(C=C3)F)OCC(=O)O)CC4=C(C=C(C=C4)F)F)NS(=O)(=O)C	SEVGDNHYESBDRZ-UHFFFAOYSA-N	No	5.8	600.154	0
10063536	CHEMBL165969			C13H9N3O6	CC(=O)OC1=CC=CC=C1C(=O)OCC2=NO[N+](=C2C#N)[O-]	KTBLHWHFINVCFZ-UHFFFAOYSA-N	No	1.2	303.049	0
10130020	microthecin	C19821		C6H8O4	C1C=CC(=O)C(O1)(CO)O	FUJVJJBVXLPRQJ-UHFFFAOYSA-N	No	-0.8	144.042	0
10070040	Lofentanil			C25H32N2O3	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2C)CCC3=CC=CC=C3)C(=O)OC	IMYHGORQCPYVBZ-NLFFAJNJSA-N	No	4.2	408.241	0
10339178	carboplatin			C6H12N2O4Pt	C1CC(C1)(C(=O)[O-])C(=O)[O-].N.N.[Pt+2]	OLESAACUTLOWQZ-UHFFFAOYSA-L	Yes	NA	371.044	0
10198924	87-67-2			C9H19NO7	C[N+](C)(C)CCO.C(C(C(=O)[O-])O)(C(=O)O)O	QWJSAWXRUVVRLH-UHFFFAOYSA-M	Yes	NA	253.116	0
10184937	Cromoglycate			C23H16NaO11+	C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O.[Na+]	FOXZSJZEADRHAD-UHFFFAOYSA-N	Yes	NA	491.059	1
10475220	8,8'-diferulic acid			C20H18O8	COC1=C(C=CC(=C1)C=C(C(=CC2=CC(=C(C=C2)O)OC)C(=O)O)C(=O)O)O	SPKZMOSDXTYXLK-FNCQTZNRSA-N	No	2.7	386.1	0
10153989	Magnesium formate			CH2MgO2+2	C(=O)O.[Mg+2]	MLYQHJVOLZPZSE-UHFFFAOYSA-N	Yes	NA	69.991	2
10486087	isotocin			C41H63N11O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)CC)C(=O)NCC(=O)N)CC(=O)N)CO	XMINXPSYULINQV-XPLLYYSMSA-N	No	-1.9	965.41	0
10114809	Neoisoastilbin			C21H22O11	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	ZROGCCBNZBKLEL-XEXNSLJOSA-N	No	0.4	450.116	0
10236235	Aredia			C3H11NNaO7P2+	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O.[Na+]	AFICAMMULQSNNG-UHFFFAOYSA-N	Yes	NA	257.991	1
10256643	124431-80-7			C23H30ClN7O6	CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O.Cl	QPHVMNOEKKJYJO-MJWSIIAUSA-N	Yes	NA	535.195	0
10346039	Clindamycin phosphate			C18H34ClN2O8PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	UFUVLHLTWXBHGZ-KUWMELJBSA-N	No	-1.2	504.146	0
10208918	SCHEMBL5086469			C34H49NO4	CCCCC1=CN=C(O1)C2(CC2)C(C=CC(C)C3CCC4C3(CCCC4=CC=C5CC(CC(C5=C)O)O)C)O	INKYMYYJNZHCRC-MUUQYEEASA-N	No	6	535.366	0
10140115	Emergil			C23H26ClF3N2OS	C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO.Cl	ZQAWQVWCKYGMNE-CVIBNLPVSA-N	Yes	NA	470.141	0
10008573	CGP 20712A methanesulfonate			C24H29F3N4O8S	CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F.CS(=O)(=O)O	VFPOVCXWKBYDNF-UHFFFAOYSA-N	Yes	NA	590.166	0
10033072	Davercin			C38H65NO14	CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C	NKLGIWNNVDPGCA-ZDYKNUMJSA-N	No	4.1	759.441	0
10197842	S-methyl-L-methioninate			C6H13NO2S	C[S+](C)CCC(C(=O)[O-])N	YDBYJHTYSHBBAU-YFKPBYRVSA-N	No	-1.7	163.067	0
10452119	115103-55-4			C20H25NO2S2	CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C	PBJUNZJWGZTSKL-INIZCTEOSA-N	No	2.7	375.133	0
10480302	MDL-100142			C26H28N2O5S	CC(=O)SC(CC1=CC=CC=C1)C(=O)NC2CC3=CC=CC=C3C4CCCC(N4C2=O)C(=O)O	AIEZUMPHACQOGT-GSPCLOLRSA-N	No	3.6	480.172	0
10148997	Ammonium monofluorophosphate			FH8N2O3P	[NH4+].[NH4+].[O-]P(=O)([O-])F	SAEOCANGOMBQSP-UHFFFAOYSA-N	Yes	NA	134.026	0
10413700	Zinc pantothenate			C18H32N2O10Zn	CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Zn+2]	ZAABEEUCMDURSM-UBKPKTQASA-L	Yes	NA	500.135	0
10260031	Cangrelor tetrasodium	D03361		C17H21Cl2F3N5Na4O12P3S2	CSCCNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])O)O)SCCC(F)(F)F.[Na+].[Na+].[Na+].[Na+]	COWWROCHWNGJHQ-OPKBHZIBSA-J	Yes	NA	862.876	0
10455507	Schizandrin			C24H32O7	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC	YEFOAORQXAOVJQ-YEBMWUKDSA-N	No	4	432.215	0
10412535	CS 8958			C21H36N4O8	CCCCCCCC(=O)OCC(C(C1C(C(C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)OC)O	UKTIJASCFRNWCB-VRWPPWKXSA-N	No	0.4	472.253	0
10388396	Zabofloxacin			C19H20FN5O4	CON=C1CN(CC12CNC2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5CC5)C(=O)O)F	ZNPOCLHDJCAZAH-OEAKJJBVSA-N	No	-0.6	401.15	0
10174505	Tofacitinib citrate	D09783		C22H28N6O8	CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	SYIKUFDOYJFGBQ-YLAFAASESA-N	Yes	NA	504.197	0
10304272	Asp-Asp-Asp-Asp-Lys			C22H34N6O14	C(CCN)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)N	WIGQMQCSQBOAKQ-VLJOUNFMSA-N	No	-10	606.213	0
10238982	CHEMBL542933			C28H33ClF2N2O	C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl	VAHMWGICKYTGSY-UHFFFAOYSA-N	Yes	NA	486.225	0
10313352	n-tert-butyl-alpha-phenylnitrone			C11H15NO	CC(C)(C)[N+](=CC1=CC=CC=C1)[O-]	IYSYLWYGCWTJSG-FMIVXFBMSA-N	No	1.3	177.115	0
10295833	UNII-JSP7O5V87A			C17H14INO4	CC1=C(C=C(C=C1)C2C3=C(COCC3=O)NC4=C2C(=O)OC4)I	CESWXLWVPCPEPW-CQSZACIVSA-N	No	1.8	422.997	0
10452409	BLINTOL			C9H18O9SSe	C1C(C(C([Se+]1CC(C(CO)OS(=O)(=O)[O-])O)CO)O)O	MNKLUXFUQDWBAR-CKEAQHIUSA-N	No	NA	381.984	0
10403711	50908-62-8			C13H16N6O4	C1CC1NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	MYNRELUCFAQMFC-QRIDJOKKSA-N	No	-0.5	320.123	0
10168002	SR 49059			C28H27Cl2N3O7S	COC1=C(C=C(C=C1)S(=O)(=O)N2C(C(C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCCC5C(=O)N)OC	CEBYCSRFKCEUSW-UHFFFAOYSA-N	No	3.8	619.095	0
10017708	DEHYDROABIETIC ACID			C20H28O2	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C	NFWKVWVWBFBAOV-LYBXBRPPSA-N	No	5.6	300.209	0
10402702	Sardomozide dihydrochloride			C11H16Cl2N6	C1CC(=NN=C(N)N)C2=C1C(=CC=C2)C(=N)N.Cl.Cl	UHEIPGJSFDAPIC-NENXIMLWSA-N	Yes	NA	302.081	0
10145316	Samarium(III) trifluoromethanesulfonate			C3F9O9S3Sm	C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Sm+3]	DDCWGUIPLGMBPO-UHFFFAOYSA-K	Yes	NA	598.776	0
10069845	Ro-31-8472			C20H27N3O6	C1CC(C(=O)N2C(CCCN2C1)C(=O)O)NC(CCC3=CC=C(C=C3)O)C(=O)O	DJJGMVZKUBHPAB-UHFFFAOYSA-N	No	-2.8	405.19	0
10466651	Curdione			C15H24O2	CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C	KDPFMRXIVDLQKX-OAIDTJHVSA-N	No	2.7	236.178	0
10335364	752243-39-3			C18H17N3O2	CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O	OZPFIJIOIVJZMN-GOSISDBHSA-N	No	1.3	307.132	0
10258363	thapsigargicin			C32H46O12	CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	LXWLOFYIORKNSA-FFOGNQQCSA-N	No	2.5	622.299	0
10321498	SNC80			C28H39N3O2	CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC(=CC=C2)OC)N3CC(N(CC3C)CC=C)C	KQWVAUSXZDRQPZ-OREGWCPLSA-N	No	4.9	449.304	0
10154419	IBANDRONATE SODIUM			C9H23NNaO7P2+	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.[Na+]	LXLBEOAZMZAZND-UHFFFAOYSA-N	Yes	NA	342.085	1
10242446	MAGNESIUM CITRATE			C6H8MgO7+2	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Mg+2]	DIXGJWCZQHXZNR-UHFFFAOYSA-N	Yes	NA	216.012	2
10313147	(3R,4R)-3-Amino-1-hydroxy-4-methylpyrrolidin-2-one			C5H10N2O2	CC1CN(C(=O)C1N)O	SKYSFPFYQBZGDC-QWWZWVQMSA-N	No	-1.1	130.074	0
10415276	Magnesium lauryl sulfate			C24H50MgO8S2	CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Mg+2]	HBNDBUATLJAUQM-UHFFFAOYSA-L	Yes	NA	554.28	0
10077129	VORAPAXAR SULFATE	D09766		C29H35FN2O8S	CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)C.OS(=O)(=O)O	NQRYCIGCIAWEIC-CKLVGUEFSA-N	Yes	NA	590.21	0
10309252	Tetraethylenepentamine pentahydrochloride			C8H28Cl5N5	C(CNCCNCCNCCN)N.Cl.Cl.Cl.Cl.Cl	VGICAQBLDJAGSJ-UHFFFAOYSA-N	Yes	NA	371.076	0
10258386	Verbascoside			C29H36O15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O	FBSKJMQYURKNSU-FSIAKBNXSA-N	No	-0.5	624.205	0
10047585	CHEMBL279078			C23H35N3O4	CC(C)CC(C(C)C(=O)NO)C(=O)NC(CC1=CC=CC2=C1CCCC2)C(=O)NC	OBJBBLBMOOBABD-BEVDRBHNSA-N	No	3.2	417.263	0
10147276	Cenicriviroc mesylate			C42H56N4O7S2	CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C.CS(=O)(=O)O	IXPBPUPDRDCRSY-WNRKZQPVSA-N	Yes	NA	792.359	0
10079874	Candicidin D			C59H84N2O18	CC1C=CC=CC=CC=CC=CC=CC=CC(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O	OPGSFDUODIJJGF-JBUZINEHSA-N	No	1.8	1108.572	0
10130273	LY379268			C7H9NO5	C1C(C2C(C2O1)C(=O)O)(C(=O)O)N	YASVRZWVUGJELU-UHFFFAOYSA-N	No	-4.3	187.048	0
10240635	99886-31-4			C47H65N11O14	CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC(=O)N)NC(=O)C4CCC(=O)N4	JWRLBCPURJXBDR-FBTAWAAMSA-N	No	-2.6	1007.471	0
10219518	TRIETHYLAMMONIUM FORMATE			C7H17NO2	CC[NH+](CC)CC.C(=O)[O-]	PTMFUWGXPRYYMC-UHFFFAOYSA-N	Yes	NA	147.126	0
10007596	Iron(II) citrate			C12H10Fe3O14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Fe+2].[Fe+2].[Fe+2]	PFKAKHILNWLJRT-UHFFFAOYSA-H	Yes	NA	545.812	0
10102956	Bistheonellide A			C74H128O20	CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC	CNXAVQHYRALFDY-ADHDEERNSA-N	No	9.9	1336.9	0
10070972	Cgs 12066A			C19H19F3N4O4	CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4.C(=O)(C(=O)O)O	RRTXUQKIVYYULV-UHFFFAOYSA-N	Yes	NA	424.136	0
10389261	UNII-K5FVD8PS01			C26H34N2O5	COC1=C(C=C2CC(=O)N(CCC2=C1)CCCNCC3CC4=CC(=C(C=C34)OC)OC)OC	NMQMGNXUIKUPAF-HXUWFJFHSA-N	No	1.9	454.247	0
10259788	DTXSID90199856			C18H26I3N3O9	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O	VLHUSFYMPUDOEL-RXKSVALXSA-N	Yes	NA	808.88	0
10008952	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-PFGYAZRMSA-N	No	0.9	615.304	0
10149453	Gerfelin			C15H14O6	CC1=CC(=C(C(=C1)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O	BGSIXQHNQUBHAX-UHFFFAOYSA-N	No	3.2	290.079	0
10475188	actinonin			C19H35N3O5	CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO	XJLATMLVMSFZBN-ZOBUZTSGSA-N	No	1.5	385.258	0
10434242	K-252d			C26H23N3O5	CC1C(C(C(C(O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)O)O)O	FYQXRIMLEOPQQP-WSDIQEOSSA-N	No	1.9	457.164	0
10386130	Benoxathian hydrochloride			C19H24ClNO4S	COC1=C(C(=CC=C1)OC)OCCNCC2CSC3=CC=CC=C3O2.Cl	OWRADFDDJVNMGL-UHFFFAOYSA-N	Yes	NA	397.111	0
10138260	SU14813			C23H27FN4O4	CC1=C(NC(=C1C(=O)NCC(CN2CCOCC2)O)C)C=C3C4=C(C=CC(=C4)F)NC3=O	CTNPALGJUAXMMC-ZDLGFXPLSA-N	No	0.9	442.202	0
10400534	p-Methoxymethylphenidate			C15H21NO3	COC1=CC=C(C=C1)C(C2CCCCN2)C(=O)OC	FCAMCDYOMMHOJE-UHFFFAOYSA-N	No	0.2	263.152	0
10373777	CHEMBL216061			C49H71N13O10	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC	WCYZYYURIHACQW-KOTWUFNXSA-N	No	-0.7	1001.545	0
10322586	RPR-120844			C22H24N4O4S2	CN(C1CCN(C1=O)CC2=CSC(=C2)C(=N)N)S(=O)(=O)C3=CC4=C(C=CC(=C4)OC)C=C3	YQYYTNCSSDRJHZ-IBGZPJMESA-N	No	2.5	472.124	0
10385353	R-94138			C19H36N4O4	CCCCCCCCCC(CC(=O)NO)C(=O)N1C(CCCN1)C(=O)NC	BFHVPYGXDBSAGV-CVEARBPZSA-N	No	2.8	384.274	0
10246085	UNII-52XDF4N1XL	D06214		C21H30O3	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)OC(=O)C	IVCRCPJOLWECJU-XQVQQVTHSA-N	No	3.4	330.219	0
10077584	181467-56-1	C16542	HMDB0060661	C33H38N4O8	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)NCCCCC(=O)O	BSVVZICJFYZDJJ-XIFFEERXSA-N	No	-0.4	618.269	0
10476130	19-Nor-14,20-bisepi-23-yne-1,25 dihydroxyvitamin D3			C26H40O3	CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	HHGRMHMXKPQNGF-ZCZQXKTASA-N	No	4.4	400.298	0
10377751	648450-29-7			C12H7N3O2S	C1=CC2=NC=CN=C2C=C1C=C3C(=O)NC(=O)S3	SQWZFLMPDUSYGV-UXBLZVDNSA-N	No	1.5	257.026	0
10044294	Harpagide			C15H24O10	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUWSHXDEJOOIND-ZATIHQEFSA-N	No	-3.3	364.137	0
10452965	Allochrysine			C3H6AuNaO4S2	C(C(CS(=O)(=O)[O-])O)[S-].[Na+].[Au+]	KBWWFTIQBJUOQR-UHFFFAOYSA-L	Yes	NA	389.927	0
10486131	Dynorphin A(1-8)			C46H72N14O10	CCC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	WRPLGMBDXVBPEG-VGXZEHLRSA-N	No	-3.7	980.556	0
10044423	LY2140023			C12H18N2O7S2	CSCCC(C(=O)NC1(CS(=O)(=O)C2C1C2C(=O)O)C(=O)O)N	VOYCNOJFAJAILW-LWDQJBINSA-N	No	-4.4	366.056	0
10017261	9-(beta-D-Arabinofuranosyl)-6-azidopurine			C10H11N7O4	C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N=[N+]=[N-]	RPEDALNTACVIFY-UHTZMRCNSA-N	No	0.6	293.087	0
10447478	CHEMBL112908			C19H25NO2	CC(C)(C1=CC=NC=C1)OC(=O)C23CC4CC(C2)CC(C4)C3	NESWMMSOVUUTDH-UHFFFAOYSA-N	No	3.7	299.189	0
10091038	6-Methylthiopurine 5'-monophosphate ribonucleotide	C16615	HMDB0060414	C11H15N4O7PS	CSC1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	BMYFUCYXRGTQQL-IOSLPCCCSA-N	No	-2.3	378.04	0
10007994	Ergocorninine			C31H39N5O5	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	UJYGDMFEEDNVBF-KMKPOGODSA-N	No	2.4	561.295	0
10102486	Gantacurium			C53H69ClN2O14+2	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)C(=CC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4C6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C)Cl	ZQLDXCSTJFLRPY-RWBXLJKRSA-N	No	8.3	992.444	2
10481153	UNII-7OSJ9KS483			C14H12Cl4N4NaRu	C1=CC=C2C(=C1)C=NN2.C1=CC=C2C(=C1)C=NN2.[Na+].[Cl-].[Cl-].[Cl-].[Cl-].[Ru+3]	WVVOCRYXBTVDRN-UHFFFAOYSA-J	Yes	NA	502.873	0
10297443	UNII-GU14FR8D4A	D05879		C23H24Cl2N2O3	C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNCC(C3=CC(=CC=C3)Cl)O.Cl	PMXCGBVBIRYFPR-FTBISJDPSA-N	Yes	NA	446.116	0
10177002	3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate			C11H21NO4	CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C	LRCNOZRCYBNMEP-UHFFFAOYSA-N	No	1.4	231.147	0
10070462	N-Demethyl Mifepristone			C28H33NO2	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)NC)C)O	IBLXOBHABOVXDY-WKWWZUSTSA-N	No	3.6	415.251	0
10402764	75459-34-6			C11H20N4O6	CC(CN(CC(=O)N)CC(=O)O)N(CC(=O)N)CC(=O)O	YXWHFCSUHVBWFG-ZETCQYMHSA-N	No	-6.7	304.138	0
10313100	Methyl acetimidate hydrochloride			C3H8ClNO	CC(=N)OC.Cl	WHYJXXISOUGFLJ-UHFFFAOYSA-N	Yes	NA	109.029	0
10329024	7-Aminoactinomycin D			C62H87N13O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N	YXHLJMWYDTXDHS-PLEOHDNVSA-N	No	3.1	1269.639	0
10092781	ACMC-20mv5i			C9H11BFNO4	B(C1=CC(=C(C=C1)CC(C(=O)O)N)F)(O)O	GGGVVBGRTWMSPX-UHFFFAOYSA-N	No	NA	227.077	0
10214423	2-amino-6-boronohexanoic acid			C6H14BNO4	B(CCCCC(C(=O)O)N)(O)O	HFKKMXCOJQIYAH-UHFFFAOYSA-N	No	NA	175.102	0
10328040	UNII-P8EJD9HI5K			C42H51NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O	RQHZAASWYUEYCJ-NFJBMJLVSA-N	No	3.8	809.326	0
10129764	Surfactin			C53H93N7O13	CC(C)CCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O	NJGWOFRZMQRKHT-VKBYPPDESA-N	No	8.8	1035.683	0
10313218	threo-hydroxyaspartic acid			C4H7NO5	C(C(=O)O)C(C(=O)O)(N)O	DZYHJDLBFUOKBD-UHFFFAOYSA-N	No	-4.6	149.032	0
10443018	2,3,4,5-tetrahydro-1h-indeno[1,2-c]pyridine hydrochloride			C12H14ClN	C1CNCC2=C1CC3=CC=CC=C32.Cl	YYDDAWDCRFXJNY-UHFFFAOYSA-N	Yes	NA	207.081	0
10458621	TAPI-1			C26H37N5O5	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)NCCN	AWNBSWDIOCXWJW-WTOYTKOKSA-N	No	1.3	499.279	0
10404663	CHEMBL428561			C19H27FN2O2	COC1=C(C=C(C=C1)CCCF)C(=O)NCC2CCCN2CC=C	VPBJNBUDASILSQ-INIZCTEOSA-N	No	3.4	334.206	0
10392802	CUR 61414			C31H42N4O5	CC(C)(C)CC(=O)N(CC1=CC(=CC=C1)OC)C2CC(N(C2)CC3=CC4=C(C=C3)OCO4)C(=O)N5CCNCC5	WPHXYKUPFJRJDK-AHWVRZQESA-N	No	3.3	550.316	0
10125280	1-BUTYL-3-METHYLIMIDAZOLIUM TRIFLUOROACETATE			C10H15F3N2O2	CCCCN1C=C[N+](=C1)C.C(=O)(C(F)(F)F)[O-]	QPDGLRRWSBZCHP-UHFFFAOYSA-M	Yes	NA	252.109	0
10457278	Indolapril hydrochloride	D03756		C24H35ClN2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O.Cl	QNSWMJYOGMUVGO-PABIKWFMSA-N	Yes	NA	466.223	0
10036566	senkyunolide I			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-UMEXKXKESA-N	No	0.5	224.105	0
10025875	R-91154			C22H25F2N3O2S	CN(C1CCN(CC1)CC(COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3	OZFSWVOEXHGDES-MRXNPFEDSA-N	No	4.7	433.164	0
10242276	SCHEMBL8855534			C8H12N4O3	C1CN1CC(CN2C=CN=C2[N+](=O)[O-])O	OEWYWFJWBZNJJG-SSDOTTSWSA-N	No	-0.1	212.091	0
10462961	Beauvericin			C45H57N3O9	CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C	GYSCAQFHASJXRS-ABKJGVMTSA-N	No	8.4	783.409	0
10463333	138199-64-1			C34H47N9O12S3	CC(=O)NC1CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C2C(SCN2C(=O)C(NC1=O)CC(=O)N)(C)C)CC3=CC=C(C=C3)CN)CC(=O)O)C(=O)O	IHTQUFFCUYSOIH-UHFFFAOYSA-N	No	-5.9	869.251	0
10100083	Fmrfamide			C29H42N8O4S	CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)N	WCSPDMCSKYUFBX-ZJZGAYNASA-N	No	0.1	598.305	0
10408929	2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran			C22H28O7	COC1=CC(=CC(=C1OC)OC)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC	YCCPYTPBHUIHGW-UHFFFAOYSA-N	No	3.5	404.184	0
10446642	cis-3,4',5-trimethoxy-3'-aminostilbene			C17H19NO3	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)N	OEQWGVQMUXYOJC-PLNGDYQASA-N	No	3.6	285.136	0
10342645	4-Sulfamoylphenyl 4-guanidinobenzoate methanesulfonate			C15H18N4O7S2	CS(=O)(=O)O.C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)S(=O)(=O)N)N=C(N)N	OSILTPUZIFPGFS-UHFFFAOYSA-N	Yes	NA	430.062	0
10449274	CHEMBL117527			C24H27N	C1CC(CC(=C1)C2=CC=CC=C2)CN3CCC(=CC3)C4=CC=CC=C4	XBGWTWPYCTZIIE-UHFFFAOYSA-N	No	5.1	329.214	0
10431574	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-XUYRAXNCSA-N	No	0.6	408.142	0
10025885	CHEMBL364255			C26H31N3O3	C1CC(N(C1)C(=O)C2(C3=CC=CC=C3C4=CC=CC=C42)O)C(=O)NCC5CCC(CC5)N	WJPYSLNVRNBWAJ-KXXGJQBSSA-N	No	2.4	433.237	0
10391812	79358-73-9			C27H45N7O3	CCCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2	QQJQACOIANVAPI-VJBWXMMDSA-N	No	2.4	515.358	0
10341191	LY-2121260			C20H24N2O3S2	CS(=O)(=O)C1=CC=C(C=C1)C2(CC2C3CCCCC3)C(=O)NC4=NC=CS4	GSCWRMDHCYJPDA-PXNSSMCTSA-N	No	4.3	404.123	0
10195666	Imisopasem manganese	D06607		C21H35Cl2MnN5	C1CCC2C(C1)NCCNC3CCCCC3NCC4=CC=CC(=N4)CN2.[Cl-].[Cl-].[Mn+2]	WXEMWBBXVXHEPU-XNPJUPKFSA-L	Yes	NA	482.165	0
10149519	(+)-Neoclausenamide			C18H19NO3	CN1C(C(C(C1=O)O)C2=CC=CC=C2)C(C3=CC=CC=C3)O	WGYGSZOQGYRGIP-VVLHAWIVSA-N	No	1.5	297.136	0
10433396	Tosufloxacin hydrochloride			C19H16ClF3N4O3	C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.Cl	CIHZSSCESOLBRQ-UHFFFAOYSA-N	Yes	NA	440.086	0
10047735	CHEMBL335776			C17H11BrFN3O4	C1C(=O)NC(=O)C12C(=O)N(C(=O)C3=CC=CN23)CC4=C(C=C(C=C4)Br)F	QCVNMNYRNIMDKV-KRWDZBQOSA-N	No	1.3	418.992	0
10441401	pGlu-His-Tyr-Ser-Leu-Glu-Trp-Lys-Pro-Gly-NH2			C58H79N15O15	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NCC(=O)N)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	XZZCHZWQCBZUFZ-DXYQMANYSA-N	No	-3.8	1225.588	0
44260127	C24 Sphingomyelin			C47H95N2O6P	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O	QEDPUVGSSDPBMD-XTAIVQBESA-N	No	16.6	814.693	0
5497136	N-acetylsphingosine			C20H39NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O	BLTCBVOJNNKFKC-QUDYQQOWSA-N	No	5.5	341.293	0
5702615	N-decanoylceramide			C28H55NO3	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCC)O	FDWVAQFAMZLCAX-NBNLIBPQSA-N	No	9.6	453.418	0
46891763	N-(heptadecanoyl)-sphing-4-enine-1-phosphocholine			C40H81N2O6P	CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O	YMQZQHIESOAPQH-JXGHDCMNSA-N	No	12.8	716.583	0
439552	Inulobiose		HMDB0029898	C12H22O11	C(C1C(C(C(O1)(CO)OCC2(C(C(C(O2)CO)O)O)O)O)O)O	WOHYVFWWTVNXTP-TWOHWVPZSA-N	No	-4.1	342.116	0
8215	Docosanoic acid	C08281	HMDB0000944	C22H44O2	CCCCCCCCCCCCCCCCCCCCCC(=O)O	UKMSUNONTOPOIO-UHFFFAOYSA-N	No	9.6	340.334	0
779	DL-Homoserine			C4H9NO3	C(CO)C(C(=O)O)N	UKAUYVFTDYCKQA-UHFFFAOYSA-N	No	-4.4	119.058	0
1833	5-METHOXYTRYPTAMINE	C05659	HMDB0004095	C11H14N2O	COC1=CC2=C(C=C1)NC=C2CCN	JTEJPPKMYBDEMY-UHFFFAOYSA-N	No	0.5	190.111	0
53480469	LysoPC(20:4/0:0)		HMDB0010396	C28H50NO7P	CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	GOMVPVRDBLLHQC-VEJNOCSESA-N	No	4.7	543.332	0
134775173	SM 24:0			C29H61N2O6P	CCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC)O	WBKLPTXZHMHZQC-WUFINQPMSA-N	No	7.4	564.427	0
9839084	9-OxoODE	C14766	HMDB0004669	C18H30O3	CCCCCC=CC=CC(=O)CCCCCCCC(=O)O	LUZSWWYKKLTDHU-ZJHFMPGASA-N	No	5.2	294.219	0
16081932	1-Oleoyl-sn-glycero-3-phosphocholine		HMDB0002815	C26H52NO7P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	YAMUFBLWGFFICM-PTGWMXDISA-N	No	5.7	521.348	0
1826	5-Hydroxyindole-3-acetic acid	C05635	HMDB0000763	C10H9NO3	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O	DUUGKQCEGZLZNO-UHFFFAOYSA-N	No	1.1	191.058	0
53481617	Hydroxybutyrylcarnitine			C11H21NO5	CC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O	UEFRDQSMQXDWTO-GKAPJAKFSA-N	No	0.1	247.142	0
53481615	Butenylcarnitine			C11H19NO4	CC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	HQDBMDGXEZLSNK-CYNONHLPSA-N	No	1.2	229.131	0
6426903	Valerylcarnitine			C12H23NO4	CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	VSNFQQXVMPSASB-UHFFFAOYSA-N	No	1.8	245.163	0
129692017	Methylglutarylcarnitine			C20H36N2O8	CC(CCC(=O)C(C(C[N+](C)(C)C)O)C(=O)[O-])C(=O)C(C(C[N+](C)(C)C)O)C(=O)[O-]	APURPPSDSPDCQD-UHFFFAOYSA-N	No	0.1	432.247	0
22833596	Tiglylcarnitine			C12H21NO4	CC=C(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C	WURBQCVBQNMUQT-RMKNXTFCSA-N	No	1.6	243.147	0
129846791	hexenoylcarnitine			C13H23NO4	CCCC=CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	JNTUUFYYQOWHEZ-UHFFFAOYSA-N	No	1.1	257.163	0
129692230	octenoylcarnitine			C15H27NO4	CCCCCC=CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	SMMAHUIWWIEZRB-UHFFFAOYSA-N	No	2.2	285.194	0
129628702	decenoylcarnitine			C17H31NO4	CCCCCCCC=CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	RFZSTXLXYYWMQV-UHFFFAOYSA-N	No	3.3	313.225	0
53481673	Dodecanedioylcarnitine			C19H35NO6	C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCCCCCCC(=O)O	VJPIDPQNAYWULC-INIZCTEOSA-N	No	4.2	373.246	0
129664620	dodecenoylcarnitine			C19H35NO4	CCCCCCCCCC=CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	VFYGOZNDDVMNNT-UHFFFAOYSA-N	No	4.4	341.257	0
129631631	tetradecenoylcarnitine			C21H39NO4	CCCCCCCCCCCC=CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	JPZLYVBUZGYFKZ-UHFFFAOYSA-N	No	5.5	369.288	0
129849063	hydroxytetradecenoylcarnitine			C21H39NO5	C[N+](C)(C)CC(CC(=O)[O-])(C(=O)C=CCCCCCCCCCCCO)O	FAHASWCZSVFMDZ-UHFFFAOYSA-N	No	3.9	385.283	0
129885448	tetradecadienylcarnitine			C21H39NO3	CCCCCCCCCCC=CC=CC(CC(=O)[O-])(C[N+](C)(C)C)O	MDSXUXANDGCYGY-UHFFFAOYSA-N	No	5.9	353.293	0
129883173	hydroxytetradecadienylcarnitine			C21H39NO4	C[N+](C)(C)CC(CC(=O)[O-])(C=CC=CCCCCCCCCCCO)O	VEOYBEJCEMJLHN-UHFFFAOYSA-N	No	4.3	369.288	0
461	PALMITOYLCARNITINE			C23H45NO4	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	XOMRRQXKHMYMOC-UHFFFAOYSA-N	No	7.7	399.335	0
129691705	hexadecenoylcarnitine			C23H43NO4	CCCCCCCCCCCCCC=CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O	VKPPMILECUJRQG-UHFFFAOYSA-N	No	6.6	397.319	0
129892586	hydroxyhexadecenoylcarnitine			C23H43NO5	C[N+](C)(C)CC(CC(=O)[O-])(C(=O)C=CCCCCCCCCCCCCCO)O	ATGNGWONLZJMEV-UHFFFAOYSA-N	No	5	413.314	0
132278029	hexadecadienylcarnitine			C23H43NO3	CCCCCCCCCCCCC=CC=CC(CC(=O)[O-])(C[N+](C)(C)C)O	HVWOQFIBWDACQA-UHFFFAOYSA-N	No	7	381.324	0
129691895	hydroxyoctadecenoylcarnitine			C25H47NO5	C[N+](C)(C)CC(CC(=O)[O-])(C(=O)C=CCCCCCCCCCCCCCCCO)O	WJOJWPDTZQACGG-UHFFFAOYSA-N	No	6.1	441.345	0
132277610	octadecadienylcarnitine			C25H47NO3	CCCCCCCCCCCCCCC=CC=CC(CC(=O)[O-])(C[N+](C)(C)C)O	RHIDLCOXTYRESP-UHFFFAOYSA-N	No	8	409.356	0
53481777	C14:1-OH Sphingomyelin		HMDB0013462	C37H73N2O7P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCCC=CCCCC)O)O	ZNHNJXWKKQKMBU-POWUNZFVSA-N	No	8.9	688.516	0
53481779	C16:1-OH Sphingomyelin		HMDB0013463	C39H77N2O7P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCCC=CCCCCCC)O)O	LPHMSPONPQCKTL-FKUNDBCPSA-N	No	10	716.547	0
53481785	C22:1-OH Sphingomyelin		HMDB0013466	C45H89N2O7P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCCCCCCC=CCCCCCCCC)O)O	ZUSFLIGNJFDBRL-FYGIKZFGSA-N	No	13.3	800.641	0
53481787	C22:2-OH Sphingomyelin		HMDB0013467	C45H87N2O7P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCCCCCCC=CCC=CCCCCC)O)O	DRKCMBAZIYFIGX-ZWLRGCNFSA-N	No	12.6	798.625	0
53481791	C24:1-OH Sphingomyelin		HMDB0013469	C47H93N2O7P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCCCCCCCCC=CCCCCCCCC)O)O	IOOMOQUTKQGEFH-BSZNTFKYSA-N	No	14.3	828.672	0
80817	Leucylproline			C11H20N2O3	CC(C)CC(C(=O)N1CCCC1C(=O)O)N	VTJUNIYRYIAIHF-IUCAKERBSA-N	No	-1.8	228.147	0
11953814	L-Octanoylcarnitine	C02838	HMDB0000791	C15H29NO4	CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	CXTATJFJDMJMIY-CYBMUJFWSA-N	No	3.4	287.21	0
53481651	9-Decenoylcarnitine			C17H31NO4	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCC=C	GOOOCIIXFLVRAG-UHFFFAOYSA-N	No	3.9	313.225	0
14035030	C16:0-GlcCer		HMDB0004971	C40H77NO8	CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O	VJLLLMIZEJJZTE-NNTBDIJYSA-N	No	11.3	699.565	0
6443882	C18:1 Sphingomyelin		HMDB0012101	C41H81N2O6P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O	NBEADXWAAWCCDG-QDDWGVBQSA-N	No	12.4	728.583	0
52925130	LysoPE(18:2w6/0:0)		HMDB0011507	C23H44NO7P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O	DBHKHNGBVGWQJE-USWSLJGRSA-N	No	1.8	477.286	0
52922847	PC(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))		HMDB0008205	C44H76NO8P	CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	SPWBDEZMKCRQSX-NGPPOSSDSA-N	No	11	777.531	0
52923341	PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)		HMDB0008495	C44H78NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	SUZYROYNFNQALJ-MHEIZRSESA-N	No	11.9	779.547	0
52922783	PC(18:3(6Z,9Z,12Z)/18:1(9Z))		HMDB0008170	C44H80NO8P	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	NKQPOVROGSWLTO-NVPMBMBWSA-N	No	12.4	781.562	0
24778937	PC(18:1(9Z)/18:2(6Z,9Z))			C44H82NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCCCCCCCC	BXRLDROZWDUSGM-ZRYFCQOPSA-N	No	13.1	783.578	0
10133	chenodeoxycholic acid	"C02528;D00163"	HMDB0000518	C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-BSWAIDMHSA-N	No	4.9	392.293	0
1005	phosphoenolpyruvate	C00074	HMDB0000263	C3H5O6P	C=C(C(=O)O)OP(=O)(O)O	DTBNBXWJWCWCIK-UHFFFAOYSA-N	No	-1.1	167.982	0
10976	2-HEPTANOL		HMDB0033908	C7H16O	CCCCCC(C)O	CETWDUZRCINIHU-UHFFFAOYSA-N	No	2.3	116.12	0
74416	Dimethyl pimelate			C9H16O4	COC(=O)CCCCCC(=O)OC	SHWINQXIGSEZAP-UHFFFAOYSA-N	No	1.4	188.105	0
12437	1,1,3,3-Tetramethylurea		HMDB0062789	C5H12N2O	CN(C)C(=O)N(C)C	AVQQQNCBBIEMEU-UHFFFAOYSA-N	No	0.2	116.095	0
6342	ACETONITRILE		HMDB0061869	C2H3N	CC#N	WEVYAHXRMPXWCK-UHFFFAOYSA-N	No	0	41.027	0
221961	N,2-Dimethylpropanamide			C5H11NO	CC(C)C(=O)NC	IXHFNEAFAWRVCF-UHFFFAOYSA-N	No	0.6	101.084	0
19602	2-PENTYLFURAN		HMDB0013824	C9H14O	CCCCCC1=CC=CO1	YVBAUDVGOFCUSG-UHFFFAOYSA-N	No	3.7	138.104	0
27209	4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one		HMDB0035240	C11H16O2	CC1(CCCC2(C1=CC(=O)O2)C)C	IMKHDCBNRDRUEB-UHFFFAOYSA-N	No	2.2	180.115	0
11509	3-HEXANONE		HMDB0000753	C6H12O	CCCC(=O)CC	PFCHFHIRKBAQGU-UHFFFAOYSA-N	No	1.2	100.089	0
447466	CROTONALDEHYDE	C19377		C4H6O	CC=CC=O	MLUCVPSAIODCQM-NSCUHMNNSA-N	No	0.5	70.042	0
61661	2-(Methoxymethyl)furan		HMDB0034247	C6H8O2	COCC1=CC=CO1	GANSPRKOWQQXPE-UHFFFAOYSA-N	No	0.9	112.052	0
8063	PENTANAL		HMDB0031206	C5H10O	CCCCC=O	HGBOYTHUEUWSSQ-UHFFFAOYSA-N	No	1.1	86.073	0
727	lindane	"C06988;C07075;D00360;C15214;C18738"	"HMDB0014575;HMDB0059785"	C6H6Cl6	C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl	JLYXXMFPNIAWKQ-UHFFFAOYSA-N	No	3.8	289.857	0
3026	dibutyl phthalate	C14214	HMDB0033244	C16H22O4	CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC	DOIRQSBPFJWKBE-UHFFFAOYSA-N	No	4.7	278.152	0
13849	PENTADECANOIC ACID	C16537	HMDB0000826	C15H30O2	CCCCCCCCCCCCCCC(=O)O	WQEPLUUGTLDZJY-UHFFFAOYSA-N	No	5.8	242.225	0
14471	N-Methylacrylamide			C4H7NO	CNC(=O)C=C	YPHQUSNPXDGUHL-UHFFFAOYSA-N	No	0.1	85.053	0
6578	PROPIONAMIDE			C3H7NO	CCC(=O)N	QLNJFJADRCOGBJ-UHFFFAOYSA-N	No	-0.7	73.053	0
5364752	trans-2-Pentenal			C5H8O	CCC=CC=O	DTCCTIQRPGSLPT-ONEGZZNKSA-N	No	1	84.058	0
13576	3-DECANONE		HMDB0032212	C10H20O	CCCCCCCC(=O)CC	XJLDYKIEURAVBW-UHFFFAOYSA-N	No	3.6	156.151	0
240	benzaldehyde	"C00193;C00261;D02314"	HMDB0006115	C7H6O	C1=CC=C(C=C1)C=O	HUMNYLRZRPPJDN-UHFFFAOYSA-N	No	1.5	106.042	0
679	dimethyl sulfoxide	"C11143;D01043"	HMDB0002151	C2H6OS	CS(=O)C	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	No	-0.6	78.014	0
521710	alpha-Patchoulene			C15H24	CC1CCC23C1CC(C2(C)C)CC=C3C	KVQOADNSNSUAJT-UHFFFAOYSA-N	No	4.8	204.188	0
650	2,3-butanedione	C00741	HMDB0003407	C4H6O2	CC(=O)C(=O)C	QSJXEFYPDANLFS-UHFFFAOYSA-N	No	-1.3	86.037	0
12263	DIACETAMIDE			C4H7NO2	CC(=O)NC(=O)C	ZSBDPRIWBYHIAF-UHFFFAOYSA-N	No	-1.4	101.048	0
5144	safrole	C10490	HMDB0033591	C10H10O2	C=CCC1=CC2=C(C=C1)OCO2	ZMQAAUBTXCXRIC-UHFFFAOYSA-N	No	3	162.068	0
14505	2-Acetylfuran		HMDB0033127	C6H6O2	CC(=O)C1=CC=CO1	IEMMBWWQXVXBEU-UHFFFAOYSA-N	No	0.5	110.037	0
6184	HEXANAL		HMDB0005994	C6H12O	CCCCCC=O	JARKCYVAAOWBJS-UHFFFAOYSA-N	No	1.8	100.089	0
58	2-oxobutanoic acid	C00109	HMDB0000005	C4H6O3	CCC(=O)C(=O)O	TYEYBOSBBBHJIV-UHFFFAOYSA-N	No	0.1	102.032	0
68490	2-Hydroxyacetophenone	C07189		C8H8O2	C1=CC=C(C=C1)C(=O)CO	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	No	1.1	136.052	0
12524	SUCCINALDEHYDE	C16835		C4H6O2	C(CC=O)C=O	PCSMJKASWLYICJ-UHFFFAOYSA-N	No	-0.9	86.037	0
6944	2-Nitrotoluene	C19597		C7H7NO2	CC1=CC=CC=C1[N+](=O)[O-]	PLAZTCDQAHEYBI-UHFFFAOYSA-N	No	2.3	137.048	0
713	formamide	C00488	HMDB0001536	CH3NO	C(=O)N	ZHNUHDYFZUAESO-UHFFFAOYSA-N	No	-0.8	45.021	0
31242	4-ETHYLPHENOL	C13637	HMDB0029306	C8H10O	CCC1=CC=C(C=C1)O	HXDOZKJGKXYMEW-UHFFFAOYSA-N	No	2.6	122.073	0
32594	2-ISOBUTYL-3-METHOXYPYRAZINE		HMDB0031860	C9H14N2O	CC(C)CC1=NC=CN=C1OC	UXFSPRAGHGMRSQ-UHFFFAOYSA-N	No	2.6	166.111	0
31254	N-METHYLFORMAMIDE	C11489	HMDB0001122	C2H5NO	CNC=O	ATHHXGZTWNVVOU-UHFFFAOYSA-N	No	-1	59.037	0
5283324	trans-2-Octenal	C21138		C8H14O	CCCCCC=CC=O	LVBXEMGDVWVTGY-VOTSOKGWSA-N	No	2.6	126.104	0
2879	P-CRESOL	C01468	HMDB0001858	C7H8O	CC1=CC=C(C=C1)O	IWDCLRJOBJJRNH-UHFFFAOYSA-N	No	1.9	108.058	0
7047	QUINOLINE	C06413	HMDB0033731	C9H7N	C1=CC=C2C(=C1)C=CC=N2	SMWDFEZZVXVKRB-UHFFFAOYSA-N	No	2	129.058	0
638014	BETA-IONONE	C12287	HMDB0036565	C13H20O	CC1=C(C(CCC1)(C)C)C=CC(=O)C	PSQYTAPXSHCGMF-BQYQJAHWSA-N	No	2.9	192.151	0
111207	Dimethyl L-aspartate			C6H11NO4	COC(=O)CC(C(=O)OC)N	BYHXBBOSJKPUJL-BYPYZUCNSA-N	No	-0.9	161.069	0
20417	4-Formylmorpholine			C5H9NO2	C1COCCN1C=O	LCEDQNDDFOCWGG-UHFFFAOYSA-N	No	-0.6	115.063	0
568	dibenzofuran	C07729		C12H8O	C1=CC=C2C(=C1)C3=CC=CC=C3O2	TXCDCPKCNAJMEE-UHFFFAOYSA-N	No	4.1	168.058	0
8441	DIMETHYL TEREPHTHALATE			C10H10O4	COC(=O)C1=CC=C(C=C1)C(=O)OC	WOZVHXUHUFLZGK-UHFFFAOYSA-N	No	2.2	194.058	0
178	acetamide	C06244	HMDB0031645	C2H5NO	CC(=O)N	DLFVBJFMPXGRIB-UHFFFAOYSA-N	No	-0.9	59.037	0
61014	Ethylene brassylate		HMDB0040459	C15H26O4	C1CCCCCC(=O)OCCOC(=O)CCCCC1	XRHCAGNSDHCHFJ-UHFFFAOYSA-N	No	4.2	270.183	0
9016	1,4-Dimethoxybenzene		HMDB0029671	C8H10O2	COC1=CC=C(C=C1)OC	OHBQPCCCRFSCAX-UHFFFAOYSA-N	No	2	138.068	0
8062	SUCCINONITRILE			C4H4N2	C(CC#N)C#N	IAHFWCOBPZCAEA-UHFFFAOYSA-N	No	-1	80.037	0
7506	Isonicotinonitrile	C02234		C6H4N2	C1=CN=CC=C1C#N	GPHQHTOMRSGBNZ-UHFFFAOYSA-N	No	0.5	104.037	0
8499	METHYL 4-METHOXYBENZOATE		HMDB0032639	C9H10O3	COC1=CC=C(C=C1)C(=O)OC	DDIZAANNODHTRB-UHFFFAOYSA-N	No	2.3	166.063	0
10341	2(5H)-Furanone	C17601	HMDB0032330	C4H4O2	C1C=CC(=O)O1	VIHAEDVKXSOUAT-UHFFFAOYSA-N	No	-0.6	84.021	0
17100	alpha-TERPINEOL	C16772		C10H18O	CC1=CCC(CC1)C(C)(C)O	WUOACPNHFRMFPN-UHFFFAOYSA-N	No	1.8	154.136	0
126290	Cymegesolate			C32H46O5	CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(CC4)OC(=O)CCC5CCCC5)C	WAHQVRCNDCHDIB-QZYSPNBYSA-N	No	6.3	510.335	0
55281	NETIVUDINE			C12H14N2O6	CC#CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	QLOCVMVCRJOTTM-SDNRWEOFSA-N	No	-1.2	282.085	0
131813	5-Propynyluracil			C7H6N2O2	CC#CC1=CNC(=O)NC1=O	UJBCLAXPPIDQEE-UHFFFAOYSA-N	No	-0.2	150.043	0
62959	Trovafloxacin	"C07664;D08654"	HMDB0014823	C20H15F3N4O3	C1C2C(C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F	WVPSKSLAZQPAKQ-SOSAQKQKSA-N	No	0.3	416.11	0
23937	Osmium			Os	[Os]	SYQBFIAQOQZEGI-UHFFFAOYSA-N	No	NA	191.961	0
446596	Mupirocin	"C11758;D01076"	HMDB0014554	C26H44O9	CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O	MINDHVHHQZYEEK-HBBNESRFSA-N	No	3	500.299	0
14359679	4,4'-diisothiocyanatostilbene			C16H10N2S2	C1=CC(=CC=C1C=CC2=CC=C(C=C2)N=C=S)N=C=S	DKCOUEUUDKEBCD-OWOJBTEDSA-N	No	7.3	294.029	0
6436083	Cyanine			C29H35IN2	CC(C)CCN1C=CC(=CC2=CC=[N+](C3=CC=CC=C23)CCC(C)C)C4=CC=CC=C41.[I-]	QGKMIGUHVLGJBR-UHFFFAOYSA-M	Yes	NA	538.184	0
7291	3-Mercapto-1,2-propanediol	D05075		C3H8O2S	C(C(CS)O)O	PJUIMOJAAPLTRJ-UHFFFAOYSA-N	No	-0.8	108.025	0
73665	Prochloraz	C11182	HMDB0062513	C15H16Cl3N3O2	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2	TVLSRXXIMLFWEO-UHFFFAOYSA-N	No	4.6	375.031	0
6438342	2,3-Dinor txb2			C18H30O6	CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCC(=O)O)O	RJHNVFKNIJQTQF-DXSUFTPMSA-N	No	1.8	342.204	0
5283084	2,3-Dkpgf1alpha		HMDB0062618	C18H30O6	CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O	DNKGWNLXBRCUCF-NLOSNHEGSA-N	No	0.7	342.204	0
6575	TRICHLOROETHYLENE	C06790	HMDB0029593	C2HCl3	C(=C(Cl)Cl)Cl	XSTXAVWGXDQKEL-UHFFFAOYSA-N	No	2.6	129.914	0
3742	ioxaglic acid	D01761		C24H21I6N5O8	CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I	TYYBFXNZMFNZJT-UHFFFAOYSA-N	No	2.8	1268.566	0
6509849	VERLUKAST	D02384		C26H27ClN2O3S2	CN(C)C(=O)CCSC(C1=CC=CC(=C1)C=CC2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O	AXUZQJFHDNNPFG-LHAVAQOQSA-N	No	5.3	514.115	0
1056	dihydropyrimidine			C4H6N2	C1NC=CC=N1	WCFAPJDPAPDDAQ-UHFFFAOYSA-N	No	-0.3	82.053	0
5361092	butorphanol	"C06863;D03197"		C21H29NO2	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O	IFKLAQQSCNILHL-QHAWAJNXSA-N	No	3.8	327.22	0
5490068	Norbutorphanol		HMDB0041954	C16H21NO2	C1CCC2(C3CC4=C(C2(C1)CCN3)C=C(C=C4)O)O	GJOVVPXDEXUSTC-OWCLPIDISA-N	No	2	259.157	0
446155	fluvastatin			C24H26FNO4	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F	FJLGEFLZQAZZCD-MCBHFWOFSA-N	No	3.5	411.185	0
447138	water water			H4O2	O.O	JEGUKCSWCFPDGT-UHFFFAOYSA-N	Yes	NA	36.021	0
12932	BENSULIDE	C18703		C14H24NO4PS3	CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1	RRNIZKPFKNDSRS-UHFFFAOYSA-N	No	4.2	397.061	0
443375	DEVAZEPIDE	"C11710;D02693"		C25H20N4O2	CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5	NFHRQQKPEBFUJK-HSZRJFAPSA-N	No	4.2	408.159	0
1917	8-Cyclopentyl-1,3-dimethylxanthine			C12H16N4O2	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3	SCVHFRLUNIOSGI-UHFFFAOYSA-N	No	1.6	248.127	0
5464082	N-Hydroxy-N'-aminoguanidine			CH6N4O	C(=NN)(N)NO	MYYGWTHTRXMJJX-UHFFFAOYSA-N	No	-1	90.054	0
415736	1-Amino-3-methylguanidine			C2H8N4	CN=C(N)NN	QAUFIQWONOAGSU-UHFFFAOYSA-N	No	-1.6	88.075	0
3848779	1-amino-1-methylguanidine			C2H8N4	CN(C(=N)N)N	FQWDTSZAFLNHAT-UHFFFAOYSA-N	No	-1.5	88.075	0
13191194	3685-60-7			C3H9N3S	C(CNC(=S)N)N	OBZQBTMCGHWOBR-UHFFFAOYSA-N	No	-1.4	119.052	0
123767	norketamine		HMDB0060549	C12H14ClNO	C1CCC(C(=O)C1)(C2=CC=CC=C2Cl)N	BEQZHFIKTBVCAU-UHFFFAOYSA-N	No	1.7	223.076	0
56032	DETOMIDINE	D07795	HMDB0041872	C12H14N2	CC1=C(C(=CC=C1)CC2=CN=CN2)C	RHDJRPPFURBGLQ-UHFFFAOYSA-N	No	2.7	186.116	0
98889	4-Hydroxyantipyrine		HMDB0060878	C11H12N2O2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)O	SKVPTPMWXJSBTF-UHFFFAOYSA-N	No	0.5	204.09	0
4021	edaravone	"C13008;D01552"		C10H10N2O	CC1=NN(C(=O)C1)C2=CC=CC=C2	QELUYTUMUWHWMC-UHFFFAOYSA-N	No	1.3	174.079	0
6077	ACEPROMAZINE	D07065	HMDB0015552	C19H22N2OS	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C	NOSIYYJFMPDDSA-UHFFFAOYSA-N	No	4.2	326.145	0
56841906	Papaveretum			C55H64Cl3N3O10	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl.Cl.Cl	LGFMXOTUSSVQJV-NEYUFSEYSA-N	Yes	NA	1031.366	0
4991	pyridostigmine	C07410	HMDB0014685	C9H13N2O2+	C[N+]1=CC=CC(=C1)OC(=O)N(C)C	RVOLLAQWKVFTGE-UHFFFAOYSA-N	No	0.7	181.098	1
9330	BENACTYZINE	D07498		C20H25NO3	CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O	IVQOFBKHQCTVQV-UHFFFAOYSA-N	No	2.6	327.183	0
5572	trihexyphenidyl	"C07171;D08638"	HMDB0014520	C20H31NO	C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O	HWHLPVGTWGOCJO-UHFFFAOYSA-N	No	4.5	301.241	0
135412781	Obidoxime			C14H16N4O3+2	C1=C[N+](=CC=C1C=NO)COC[N+]2=CC=C(C=C2)C=NO	HIGRLDNHDGYWQJ-UHFFFAOYSA-P	No	1.1	288.122	2
7305	SOMAN	C07494		C7H16FO2P	CC(C(C)(C)C)OP(=O)(C)F	GRXKLBBBQUKJJZ-UHFFFAOYSA-N	No	2.1	182.087	0
5073	risperidone	D00426	HMDB0005020	C23H27FN4O2	CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F	RAPZEAPATHNIPO-UHFFFAOYSA-N	No	2.7	410.212	0
475100	7-Hydroxy Risperidone			C23H27FN4O3	CC1=C(C(=O)N2CC(CCC2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F	ABWPQNZPAOAQSG-UHFFFAOYSA-N	No	1.7	426.207	0
10813	CRIMIDINE	C19138		C7H10ClN3	CC1=CC(=NC(=N1)Cl)N(C)C	HJIUPFPIEBPYIE-UHFFFAOYSA-N	No	2	171.056	0
36910	Zipeprol	D07390		C23H32N2O3	COC(CN1CCN(CC1)CC(C(C2=CC=CC=C2)OC)O)C3=CC=CC=C3	VSTNNAYSCJQCQI-UHFFFAOYSA-N	No	2.2	384.241	0
991	parathion	C06604	HMDB0001355	C10H14NO5PS	CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]	LCCNCVORNKJIRZ-UHFFFAOYSA-N	No	3.8	291.033	0
4004	malathion	"C07497;D00534"	HMDB0014910	C10H19O6PS2	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	JXSJBGJIGXNWCI-UHFFFAOYSA-N	No	2.4	330.036	0
5401	terazosin	"C07127;D08569"	HMDB0015293	C19H25N5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC	VCKUSRYTPJJLNI-UHFFFAOYSA-N	No	1.4	387.191	0
123143	Phenoxy radical			C6H5O	C1=CC=C(C=C1)[O]	KHUXNRRPPZOJPT-UHFFFAOYSA-N	No	1.5	93.034	0
56841989	Peptide YY			C194H294N54O58	CCC(C)C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CN=CN6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)O)NC(=O)C9CCCN9C(=O)C(CC1=CC=C(C=C1)O)N	SSJGXNSABQPEKM-SBUIBGKBSA-N	No	-13.2	4310.178	0
6857474	Gadopentetic acid			C14H20GdN3O10	C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3]	IZOOGPBRAOKZFK-UHFFFAOYSA-K	Yes	NA	548.039	0
443289	BQ-123	C11587		C31H42N6O7	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43	VYCMAAOURFJIHD-PJNXIOHISA-N	No	2.2	610.311	0
5311032	BQ-788			C34H51N5O7	CCCCC(C(=O)O)NC(=O)C(CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)C(CC(C)(C)C)NC(=O)N3C(CCCC3C)C	LPAHKJMGDSJDRG-DJYQTOCQSA-N	No	5.8	641.379	0
10954115	L-Glucose			C6H12O6	C(C(C(C(C(C=O)O)O)O)O)O	GZCGUPFRVQAUEE-VANKVMQKSA-N	No	-2.9	180.063	0
9554	PERFLUOROOCTANOIC ACID		HMDB0059587	C8HF15O2	C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	SNGREZUHAYWORS-UHFFFAOYSA-N	No	4.9	413.974	0
24393	FERROUS SULFATE			FeO4S	[O-]S(=O)(=O)[O-].[Fe+2]	BAUYGSIQEAFULO-UHFFFAOYSA-L	Yes	NA	151.887	0
91716	Mefenacet	C14525		C16H14N2O2S	CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2	XIGAUIHYSDTJHW-UHFFFAOYSA-N	No	3.2	298.078	0
122267	efegatran			C21H32N6O3	CNC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C=O	KAGLWQUWUNBAOO-KSZLIROESA-N	No	-0.1	416.254	0
122296	acetylphenylalanyl-prolyl-boroarginine			C21H33BN6O5	B(C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C)(O)O	FXFYPTZERULUBS-SQNIBIBYSA-N	No	NA	460.261	0
3655	Velnacrine		"HMDB0042058;HMDB0060963"	C13H14N2O	C1CC(C2=C(C3=CC=CC=C3N=C2C1)N)O	HLVVITIHAZBPKB-UHFFFAOYSA-N	No	1.4	214.111	0
3337	fenfluramine	"C06996;D07945"		C12H16F3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	DBGIVFWFUFKIQN-UHFFFAOYSA-N	No	3.4	231.123	0
62820	Calcium beta-glycerophosphate	"C12935;D01488"		C3H7CaO6P	C(C(CO)OP(=O)([O-])[O-])O.[Ca+2]	UHHRFSOMMCWGSO-UHFFFAOYSA-L	Yes	NA	209.961	0
5727	zinc chloride	D02058		Cl2Zn	Cl[Zn]Cl	JIAARYAFYJHUJI-UHFFFAOYSA-L	No	NA	133.867	0
24341	HYPOCHLOROUS ACID	C19697	"HMDB0001050;HMDB0059650"	ClHO	OCl	QWPPOHNGKGFGJK-UHFFFAOYSA-N	No	0.3	51.972	0
107904	Dityrosine			C18H20N2O6	C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C=CC(=C2)CC(C(=O)O)N)O)O	OQALFHMKVSJFRR-UHFFFAOYSA-N	No	-3.8	360.132	0
23990	Vanadium		HMDB0002503	V	[V]	LEONUFNNVUYDNQ-UHFFFAOYSA-N	No	NA	50.944	0
24755480	Tetrapeptide			C27H40N8O9	CC(C(=O)NC(CCCN=C(N)NC(=O)NC)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C	SJHMDURLSNWSOY-TTYHFUOFSA-N	No	-1	620.292	0
445694	H-Phe-NH2			C9H12N2O	C1=CC=C(C=C1)CC(C(=O)N)N	OBSIQMZKFXFYLV-QMMMGPOBSA-N	No	0.1	164.095	0
10372489	CHEMBL100538			C35H44N6O9	CCCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)N(C)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CCC(=O)O	WMQZPAITDIHGTD-LJWNLINESA-N	No	1.6	692.317	0
57347	Flesinoxan	D02568		C22H26FN3O4	C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=C4C(=CC=C3)OC(CO4)CO	NYSDRDDQELAVKP-SFHVURJKSA-N	No	2	415.191	0
101771	Tetrahydrodeoxycorticosterone	C13713	HMDB0000879	C21H34O3	CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O	CYKYBWRSLLXBOW-GDYGHMJCSA-N	No	4.2	334.251	0
65914	Abecarnil	D02594		C24H24N2O4	CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4	RLFKILXOLJVUNF-UHFFFAOYSA-N	No	4.4	404.174	0
64961	9H-Pyrido[3,4-B]indole	C20157	HMDB0012897	C11H8N2	C1=CC=C2C(=C1)C3=C(N2)C=NC=C3	AIFRHYZBTHREPW-UHFFFAOYSA-N	No	3.2	168.069	0
4375	N-Methyl-beta-carboline-3-carboxamide			C13H11N3O	CNC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	QMCOPDWHWYSJSA-UHFFFAOYSA-N	No	2.8	225.09	0
20384090	pyramid			C6H7NO2	C1=CC(OC=C1)C(=O)N	MMTVHLPXGYWNOJ-UHFFFAOYSA-N	No	0.3	125.048	0
9782	betamethasone	"C06848;D00244"	HMDB0014586	C22H29FO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C	UREBDLICKHMUKA-DVTGEIKXSA-N	No	1.9	392.2	0
5152	Salmeterol	"C07241;D05792"	HMDB0015073	C25H37NO4	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O	GIIZNNXWQWCKIB-UHFFFAOYSA-N	No	3.9	415.272	0
135883867	LU H6 dibromide			C14H16Br2N4O3	C1=C[N+](=CC=C1C=NO)COC[N+]2=CC=C(C=C2)C=NO.[Br-].[Br-]	XPOPRXIULMKCGN-UHFFFAOYSA-N	Yes	NA	447.957	0
6407	CHLORAL	C14866		C2HCl3O	C(=O)C(Cl)(Cl)Cl	HFFLGKNGCAIQMO-UHFFFAOYSA-N	No	1.6	145.909	0
2707	chloral hydrate	"C06899;D00265"	HMDB0060451	C2H3Cl3O2	C(C(Cl)(Cl)Cl)(O)O	RNFNDJAIBTYOQL-UHFFFAOYSA-N	No	1	163.92	0
25557	CALCIUM GLUBIONATE			C18H34CaO20	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.[Ca+2]	OKRXSXDSNLJCRS-NLOQLBMISA-L	Yes	NA	610.127	0
5193	secobarbital	D00430	HMDB0014562	C12H18N2O3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C	KQPKPCNLIDLUMF-UHFFFAOYSA-N	No	2	238.132	0
3393	flurazepam	D00329	HMDB0014828	C21H23ClFN3O	CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F	SAADBVWGJQAEFS-UHFFFAOYSA-N	No	3	387.151	0
4330	CPP32/Apopain Inhibitor			C20H30N4O11	CC(C)C(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C	UMBVAPCONCILTL-UHFFFAOYSA-N	No	-2.6	502.191	0
135398513	acyclovir	"C06810;D00222"	HMDB0014925	C8H11N5O3	C1=NC2=C(N1COCCO)N=C(NC2=O)N	MKUXAQIIEYXACX-UHFFFAOYSA-N	No	-1.9	225.086	0
11125	LITHIUM CARBONATE	"C07964;D00801"		CLi2O3	[Li+].[Li+].C(=O)([O-])[O-]	XGZVUEUWXADBQD-UHFFFAOYSA-L	Yes	NA	74.017	0
6437075	ticarcillin-clavulanic acid			C23H25N3O11S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C.C1C2N(C1=O)C(C(=CCO)O2)C(=O)O	XWMVMWTVLSLJGY-FAJPTIRJSA-N	Yes	NA	583.093	0
11476710	LOSARTAN POTASSIUM			C22H22ClKN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=N[N-]N=N4)CO)Cl.[K+]	OXCMYAYHXIHQOA-UHFFFAOYSA-N	Yes	NA	460.118	0
935	Nickel	C00291		Ni	[Ni]	PXHVJJICTQNCMI-UHFFFAOYSA-N	No	NA	57.935	0
105032	Dihydrorhodamine 123			C21H18N2O3	COC(=O)C1=CC=CC=C1C2C3=C(C=C(C=C3)N)OC4=C2C=CC(=C4)N	FNEZBBILNYNQGC-UHFFFAOYSA-N	No	3.4	346.132	0
14942	Orthosilicic acid		HMDB0031436	H4O4Si	O[Si](O)(O)O	RMAQACBXLXPBSY-UHFFFAOYSA-N	No	NA	95.988	0
48132	Tralomethrine			C22H19Br4NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C	YWSCPYYRJXKUDB-KAKFPZCNSA-N	No	8	664.806	0
9797139	XR-334			C19H16N2O3	COC1=CC=C(C=C1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2	QMUALMJMQXNBIA-LSQIQBGYSA-N	No	2.9	320.116	0
439640	phytanoyl-CoA		HMDB0001359	C41H74N7O17P3S	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	NRJQGHHZMSOUEN-IYJVDCLDSA-N	No	2.9	1061.407	0
189026	2-Hydroxyphytanic acid		HMDB0061666	C20H40O3	CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=O)O)O	CGKMKXBKVBXUGK-UHFFFAOYSA-N	No	7.6	328.298	0
11080	1-Naphthyl isothiocyanate			C11H7NS	C1=CC=C2C(=C1)C=CC=C2N=C=S	JBDOSUUXMYMWQH-UHFFFAOYSA-N	No	4.3	185.03	0
20279	Cladribine	D01370	HMDB0014387	C10H12ClN5O3	C1C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O	PTOAARAWEBMLNO-KVQBGUIXSA-N	No	0.8	285.063	0
60750	gemcitabine	"C07650;D02368"	HMDB0014584	C9H11F2N3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F	SDUQYLNIPVEERB-QPPQHZFASA-N	No	-1.5	263.072	0
49384	METAZACHLOR	C10948		C14H16ClN3O	CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl	STEPQTYSZVCJPV-UHFFFAOYSA-N	No	2.7	277.098	0
3037258	Turbo			C23H36ClN5O3S	CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C.CC(C)(C)C1=NN=C(N(C1=O)N)SC	BGPCECYRUDNLPZ-UHFFFAOYSA-N	Yes	NA	497.223	0
158536	Gadoteric acid	D08007		C16H25GdN4O8	C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	GFSTXYOTEVLASN-UHFFFAOYSA-K	Yes	NA	559.091	0
10415975	Flupentixol decanoate	D07976		C33H43F3N2O2S	CCCCCCCCCC(=O)OCCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	UIKWDDSLMBHIFT-WKIKZPBSSA-N	No	9.2	588.3	0
10129900	COBALT HYDROXIDE			CoH2O2	[OH-].[OH-].[Co+2]	ASKVAEGIVYSGNY-UHFFFAOYSA-L	Yes	NA	92.939	0
10469079	PICENADOL			C16H25NO	CCCC1(CCN(CC1C)C)C2=CC(=CC=C2)O	RTOHPIRUUAKHOZ-UHFFFAOYSA-N	No	4.2	247.194	0
10004662	Pristimerin			C30H40O4	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O	JFACETXYABVHFD-RKHSXEAASA-N	No	6.3	464.293	0
10346754	CGS-34753			C28H24N5O4P	C1=CC=C(C=C1)OP(=O)(CNC(CC2=CC3=C(C=C2)C4=CC=CC=C4O3)C5=NNN=N5)OC6=CC=CC=C6	WDZLKGOYBJHKBH-VWLOTQADSA-N	No	5.6	525.157	0
10363606	Lysyl-ketoprofen			C22H28N2O5	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O.C(CCN)CC(C(=O)O)N	VHIORVCHBUEWEP-UHFFFAOYSA-N	Yes	NA	400.2	0
10039824	N-(4-Chlorobenzyl)phenylalanine			C16H16ClNO2	C1=CC=C(C=C1)CC(C(=O)O)NCC2=CC=C(C=C2)Cl	SAOHCSVJQIAGDD-UHFFFAOYSA-N	No	0.6	289.087	0
10201497	SSR161421			C25H20N4O2	COC1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3C(=C2C#N)NCC4=CC=CC=C4	FFHQNQNMELQOEF-UHFFFAOYSA-N	No	5.1	408.159	0
10373263	16-Acetylgitoxin			C43H66O15	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC(=O)C)O)C)C)C)C)O)O	NEBPBFLVSYFRQE-FVNRWCPUSA-N	No	2.1	822.44	0
10131102	Mesatlantin C			C15H18O3	CC1=CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4	UVJYAKBJSGRTHA-OEMOEHNSSA-N	No	1.7	246.126	0
10055958	Deltorphin I	C18097		C37H52N8O10	CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	CJAORFIPPWIGPG-QXYJMILXSA-N	No	-1.7	768.381	0
10198055	"Yttrium(III); chloride"			Cl3Y	[Cl-].[Cl-].[Cl-].[Y+3]	PCMOZDDGXKIOLL-UHFFFAOYSA-K	Yes	NA	193.812	0
10380295	MECIADANOL			C16H16O6	COC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)O	PDHSAQOQVUXZGQ-JKSUJKDBSA-N	No	0.9	304.095	0
10172943	A-443654			C24H23N5O	CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CNC5=CC=CC=C54)N	YWTBGJGMTBHQTM-IBGZPJMESA-N	No	3.7	397.19	0
10340264	SB 204990			C18H22Cl2O5	C1C(OC(=O)C1(CC(=O)O)O)CCCCCCC2=C(C=C(C=C2)Cl)Cl	YTRNLFYTHYWDAU-KDOFPFPSSA-N	No	5.1	388.084	0
10173934	darifenacin hydrochloride			C28H31ClN2O2	C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5.Cl	WSIWCVQJVQFZQW-VQIWEWKSSA-N	Yes	NA	462.207	0
10079858	Escin IIa			C54H84O23	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)CO)OC(=O)C	MLLNRQWNTKNRGQ-XRANQTOGSA-N	No	0.7	1100.54	0
10470741	p-Bromomethylphenidate			C14H18BrNO2	COC(=O)C(C1CCCCN1)C2=CC=C(C=C2)Br	NQCQKRSMDNIJTR-UHFFFAOYSA-N	No	0.9	311.052	0
10463869	UNII-R7QTG0PMPX	D01660		C35H59Al3N10O24	CC(=O)NC(CCC(=O)N)C(=O)[O-].CC(=O)NC(CCC(=O)N)C(=O)[O-].CC(=O)NC(CCC(=O)N)C(=O)[O-].CC(=O)NC(CCC(=O)N)C(=O)[O-].CC(=O)NC(CCC(=O)N)C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Al+3]	IVVHAAOJLULJLK-YDXSIYMFSA-E	Yes	NA	1084.315	0
10278166	345892-71-9			C17H16Cl3F3N2O3S	CN(C)CCOC1=C(C=CC(=C1)NS(=O)(=O)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)Cl	UIZHOFJFIOCYLH-UHFFFAOYSA-N	No	5.2	489.99	0
10360321	SCHEMBL3503314			C16H17N3O4S	COCC1CN(C(=O)O1)C2=CC3=C(C=C2)N=C(S3)C(CCC#N)O	ZMMDIASCSLFNFE-DGCLKSJQSA-N	No	1.1	347.094	0
10418437	substance P(4-11)			C46H67N11O10S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3	XVTHVTVZLLFSPI-QJCLFNHPSA-N	No	-0.1	965.479	0
10197941	SCHEMBL3077415			C9H9NO3	CN1C=C(C2=CC(=C(C=C21)O)O)O	DINWCUSJIVPQIO-UHFFFAOYSA-N	No	0.9	179.058	0
10083297	UNII-1QR3UU6P48			C8H10FN3O5	C1=CN(C(=N1)[N+](=O)[O-])C2C(C(C(O2)CF)O)O	LPZSRGRDVVGMMX-JWXFUTCRSA-N	No	-0.7	247.06	0
10394326	CHEMBL123703			C37H44N6O4	CN(C(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)N)C(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC(=CC=C4)CN	SXGGSHHBLHDNRB-WIHCDAFUSA-N	No	3.3	636.342	0
10107393	UNII-0F3M7032P5			C14H11FN2OS	CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)F	VVECGOCJFKTUAX-UHFFFAOYSA-N	No	3.8	274.058	0
10377006	L-Gizzerosine		HMDB0039160	C11H20N4O2	C1=C(NC=N1)CCNCCCCC(C(=O)O)N	LFNFNJYYTXESHV-UHFFFAOYSA-N	No	-2.6	240.159	0
10313058	Formamidine hydrochloride			CH5ClN2	C(=N)N.Cl	NMVVJCLUYUWBSZ-UHFFFAOYSA-N	Yes	NA	80.014	0
10308799	2-Epi-3a-epiburchellin			C20H20O5	CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4	SOLJFAQVSWXZEQ-TVNIXMEMSA-N	No	3.8	340.131	0
10221449	Zoniclezole HCl	D06384		C12H11Cl2N3O	CC(C1=NOC2=C1C=C(C=C2)Cl)N3C=CN=C3.Cl	XGQRATAWGQQGRW-UHFFFAOYSA-N	Yes	NA	283.028	0
10457387	Ondelopran	D10143		C20H24FN3O3	C1COCCC1CCNCC2=CC(=C(C=C2)OC3=NC=C(C=C3)C(=O)N)F	QWNDOCKIKKQJNN-UHFFFAOYSA-N	No	2	373.18	0
10327792	MEN-10627			C38H48N8O7S	CC(C)CC1C(=O)NC(C(=O)NC2CC(=O)NCC(C(=O)N1)NC(=O)C(NC(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CCSC	CFDNUNSOUUFTQO-HPMAGDRPSA-N	No	2	760.337	0
10089338	UNII-MB7S05DTHO			C16H11F3N2O2S	CNC(=O)C1=CC2=C(S1)C=NC=C2OC3=CC=C(C=C3)C(F)(F)F	PEOGZQMDIONZGY-UHFFFAOYSA-N	No	3.9	352.049	0
10383381	13,14-DIHYDRO-15-KETO PROSTAGLANDIN D2			C20H32O5	CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O	VSRXYLYXIXYEST-XCCSJYJESA-N	No	2.4	352.225	0
10252734	GP 1A			C23H22Cl2N4O	CC1=CC2=C(C=C1)C3=C(C2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCCCC5	FNOMTMVRTBHRET-UHFFFAOYSA-N	No	5.9	440.117	0
10198454	Indantadol hydrochloride			C11H15ClN2O	C1C(CC2=CC=CC=C21)NCC(=O)N.Cl	JPNNIRXUJSPGRM-UHFFFAOYSA-N	Yes	NA	226.087	0
10003218	Neoline			C24H39NO6	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC	XRARAKHBJHWUHW-QVUBZLTISA-N	No	-0.1	437.278	0
10130056	Isoxazole, 3-methyl-5-(2R)-2-pyrrolidinyl-			C8H12N2O	CC1=NOC(=C1)C2CCCN2	PJMAXCRZQLWZFH-SSDOTTSWSA-N	No	0.7	152.095	0
10350952	Picumeterol fumarate	D05476		C46H62Cl4N6O8	C1=CC=NC(=C1)CCOCCCCCCNCC(C2=CC(=C(C(=C2)Cl)N)Cl)O.C1=CC=NC(=C1)CCOCCCCCCNCC(C2=CC(=C(C(=C2)Cl)N)Cl)O.C(=CC(=O)O)C(=O)O	MZHXOYZUNRCUCP-MMSVOLSESA-N	Yes	NA	968.335	0
10170574	UNII-GZ3I1DMI8Q			C58H70CaN8O10	CC(C)(C)C(=O)CN1C2=CC=CC=C2N(CC(C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)[O-])C4CCCCC4.CC(C)(C)C(=O)CN1C2=CC=CC=C2N(CC(C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)[O-])C4CCCCC4.[Ca+2]	DLRNGUKRKXEPEL-LJWMURKVSA-L	Yes	NA	1078.484	0
10278683	74392-49-7			C25H33ClN6O3	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)CCl)N	PJFSUJMJVYGASC-HKBOAZHASA-N	No	1.5	500.23	0
10001916	4,7beta-Dimethyl-4-azacholestan-3-one			C28H49NO	CC1CC2C(CCC(=O)N2C)(C3C1C4CCC(C4(CC3)C)C(C)CCCC(C)C)C	XUTZDXHKQDPUMA-FBKGOVEYSA-N	No	8.6	415.381	0
10244679	2,2-Dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrosophenyl)ethyl]acetamide			C11H12Cl2N2O4	C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)N=O	YEYNNMGBNJOTRQ-UHFFFAOYSA-N	No	0.6	306.017	0
10053921	CHEMBL491516			C14H10Br4O5	C1=C(C(=C(C(=C1O)O)Br)Br)COCC2=CC(=C(C(=C2Br)Br)O)O	NVINDBOUFPDPNZ-UHFFFAOYSA-N	No	4.4	577.722	0
10220854	142872-83-1			C17H15N3	C1CN=C(N1)C2=CC3=CC=CC=C3N2C4=CC=CC=C4	XUIUIZMIIPNHIJ-UHFFFAOYSA-N	No	3	261.127	0
10440769	Substance P (1-7)			C41H65N13O10	C1CC(N(C1)C(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)O	KPHDBQWTCKBKIL-XIJWKTHWSA-N	No	-6.1	899.498	0
10130510	Tle-Pro-CN			C11H19N3O	CC(C)(C)C(C(=O)N1CCCC1C#N)N	XGNBIYXILDDDQR-DTWKUNHWSA-N	No	0.9	209.153	0
10168444	CHEMBL1922344			C33H38N4O10	CN1CCCN(CC1)C2=CC=C(C=C2)C(=O)NC3=C(C=CC=C3OC4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)C5=CC=C(C=C5)OC	IOUMBCGOXOKZAE-CLIYFGAVSA-N	No	-0.3	650.259	0
10432043	SCHEMBL9468310			C20H19F3N6O	C1CN(CCN1)CC(=O)N2CC=C(N3C2=C(C=N3)C#N)C4=CC(=CC=C4)C(F)(F)F	KBLIKCSXGMQPBQ-UHFFFAOYSA-N	No	1.7	416.157	0
10067418	Breflate			C20H31NO5	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)OC(=O)CN(C)C	ZZWKZQDOSJAGGF-AZTQOBEVSA-N	No	2.7	365.22	0
10406529	SK-1899			C16H23N5O5	CC(C)OC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C	FVFLETYYZLKYSV-UHFFFAOYSA-N	No	1.3	365.17	0
10013250	SCHEMBL1291100			C4H11NO3S2	C(CS(=O)(=O)O)C(CS)N	GHOHRLXVWJYYKJ-UHFFFAOYSA-N	No	-3.4	185.018	0
10224595	Besifloxacin hydrochloride	D08872		C19H22Cl2FN3O3	C1CCN(CC(C1)N)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F.Cl	PMQBICKXAAKXAY-HNCPQSOCSA-N	Yes	NA	429.102	0
10240946	D-Galacto-Isofagomine			C6H13NO3	C1C(C(C(CN1)O)O)CO	QPYJXFZUIJOGNX-PBXRRBTRSA-N	No	-1.5	147.09	0
10047593	UNII-I3UNE1K4AF			C21H20ClNO6	C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Cl-]	RLJKFAMYSYWMND-GRTNUQQKSA-M	Yes	NA	417.098	0
10404387	RPR-107393			C22H22N2O	C1CN2CCC1C(C2)(C3=CC=C(C=C3)C4=CC5=C(C=C4)N=CC=C5)O	JICDBMXIQNEXKV-QFIPXVFZSA-N	No	3.3	330.173	0
10104880	Dehydroxyzyleuton		HMDB0013970	C11H12N2OS	CC(C1=CC2=CC=CC=C2S1)NC(=O)N	CKVDCQYUEYONIA-UHFFFAOYSA-N	No	1.9	220.067	0
10009105	SCHEMBL8247253			C28H31Cl2N3O9	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COC(=O)C1=C(C=CC=C1Cl)Cl)NC(=O)OCC2=CC=CC=C2	DFQKZFFVISYVDA-GANZUKCXSA-N	No	4	623.144	0
10138259	SU-14813			C23H27FN4O4	CC1=C(NC(=C1C(=O)NCC(CN2CCOCC2)O)C)C=C3C4=C(C=CC(=C4)F)NC3=O	CTNPALGJUAXMMC-PMFHANACSA-N	No	0.9	442.202	0
10257218	CHEMBL134500			C33H45N5O3	CC(=O)N(CC1=CC=CC=C1OC)CC(CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5	CVXJAPZTZWLRBP-UHFFFAOYSA-N	No	4.2	559.352	0
10197849	L-Homocysteine,S-nitroso-			C4H8N2O3S	C(CSN=O)C(C(=O)O)N	QWPCKAAAWDCDCW-UHFFFAOYSA-N	No	-3.8	164.026	0
10056197	Aclacinomycin B			C42H51NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O	RQHZAASWYUEYCJ-JVWHUAOPSA-N	No	3.8	809.326	0
10380064	Desmethyl Ranitidine			C12H20N4O3S	CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC	WZLBVRXZNDXPPW-XYOKQWHBSA-N	No	-0.2	300.126	0
10328662	Bastadin 4			C34H25Br5N4O8	C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NC=CC4=CC(=C(C=C4)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br	YCBNAUHIFJRIQW-XDDRAWHZSA-N	No	9.6	1015.755	0
10214381	1073-00-3			C6H8O2	C=C1CC1CC(=O)O	QJBXAEKEXKLLLZ-UHFFFAOYSA-N	No	0.3	112.052	0
10069841	UNII-P180OM3SJM			C21H27NO7	CC1C=C(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)OC(=O)C)C)C=C	LIEIOJNANXUNDT-VKPCTYQGSA-N	No	2	405.179	0
10253354	2',3'-Dihydrophylloquinone			C31H48O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CCC(C)CCCC(C)CCCC(C)CCCC(C)C	XOQNYHSBHIIJMQ-AEAWWFNXSA-N	No	10.7	452.365	0
10008545	124325-94-6			C26H26BrN3O8	CC1(C(=O)C2=C3C(CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CBr)C(=O)OC	UQPQXFUURNIVNJ-UHFFFAOYSA-N	No	3.4	587.09	0
10002934	Captopril disulfide			C18H28N2O6S2	CC(CSSCC(C)C(=O)N1CCCC1C(=O)O)C(=O)N2CCCC2C(=O)O	ZWKRXBCJAUKDCI-MQYQWHSLSA-N	No	1.1	432.139	0
10012220	Norendimide			C9H9NO2	C1C2C=CC1C3C2C(=O)NC3=O	GPIUUMROPXDNRH-UMRXKNAASA-N	No	0.1	163.063	0
10052962	UNII-VF98F3655P			C28H34N4O7	CNC(=O)C1=CC2=C(C=C1)C(OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)C(=O)N.C(=CC(=O)O)C(=O)O	GYOIZJALBHBRIJ-PCBAQXHCSA-N	Yes	NA	538.243	0
10408186	Pseudosemiglabrin			C23H20O6	CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C	XTIQPKJOGKMOSY-HJNYFJLDSA-N	No	3.3	392.126	0
10103414	CHEMBL206100			C4H5N3O4	C(C1=NO[N+](=C1C(=O)N)[O-])O	IPHRXVUYWVWSTP-UHFFFAOYSA-N	No	-0.9	159.028	0
10026007	BO-2727			C18H30ClN3O5S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(CCNC)O)C(=O)O)C(C)O.Cl	LXENODIMLBPDAW-YGFXLKBVSA-N	Yes	NA	435.159	0
10351466	HOE-890307			C61H91N19O13	C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	PUASJSHIPFLWCI-HHQUIDOCSA-N	No	-6.1	1297.704	0
10479833	E 1100			C16H18N6O7S2	CN(C)C(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	YVTOGZOMDXRYTD-ZKVSINDASA-N	No	-1.1	470.068	0
10049223	Epiyangambin			C24H30O8	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC	HRLFUIXSXUASEX-WWLNLUSPSA-N	No	2.9	446.194	0
10372019	L-054522			C35H47N7O5	CC(C1=CNC2=CC=CC=C21)C(C(=O)NC(CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4C5=CC=CC=C5NC4=O	WFCIXKAZBUIFTR-GQMPWXHXSA-N	No	3.5	645.364	0
10337211	Bavachinin			C21H22O4	CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)C	VOCGSQHKPZSIKB-FQEVSTJZSA-N	No	4.4	338.152	0
10417440	UNII-0ORT6ZXL2X			C38H40F4N6O2S	CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C=C(C(=O)N=C3SCC4=CC=C(C=C4)F)CC5=CN(N=C5)C	VGIQUSQBXZXBGW-UHFFFAOYSA-N	No	6.5	720.287	0
10417164	CHEMBL341975			C36H50N4O7S	CCN1CC(OC1=O)C(C(CC2CCCCC2)NC(=O)C(CC3=CC=CS3)NC(=O)C(CC4=CC=CC=C4)CC(=O)N5CCOCC5)O	HBNQGHTYKIVMHO-QCZWDIFZSA-N	No	4.2	682.34	0
10254661	CHEMBL358631			C25H27N2O6P	C1=CC=C(C=C1)C2=CC=C(C=C2)CC(C(=O)NCCC(=O)O)NCP(=O)(O)OC3=CC=CC=C3	KQQQDEPAGWLQFV-QHCPKHFHSA-N	No	0.6	482.161	0
10314719	EC 23			C23H24O2	CC1(CCC(C2=C1C=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)(C)C)C	OQVLOWLEEHYBJH-UHFFFAOYSA-N	No	6.6	332.178	0
10303232	GW468816			C20H17ClN2O3	C1CN(C(=O)C1=C2CC(NC3=C2C=CC(=C3)Cl)C(=O)O)C4=CC=CC=C4	XDKRVNKVAKCFGW-FOCLMDBBSA-N	No	3.3	368.093	0
10378638	Kopsulizole			C13H10N2O3S	C1=CC=C(C=C1)C2=C3C(=CC=C2)NC(=N3)S(=O)(=O)O	ANJLMAHUPYCFQY-UHFFFAOYSA-N	No	2.2	274.041	0
10202498	SCHEMBL4255040			C17H14INO4	CC1=C(C=C(C=C1)C2C3=C(COCC3=O)NC4=C2C(=O)OC4)I	CESWXLWVPCPEPW-UHFFFAOYSA-N	No	1.8	422.997	0
10321676	Fluphenazine-N(4')-oxide			C22H26F3N3O2S	C1C[N+](CCN1CCO)(CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)[O-]	PBNZPYCNNDPELA-UHFFFAOYSA-N	No	3.8	453.17	0
10249185	R1479			C9H12N6O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(CO)N=[N+]=[N-])O)O	ODLGMSQBFONGNG-WIXLMEMESA-N	No	-1.8	284.087	0
10060255	Dioscoretine		HMDB0038588	C13H23NO3	CC(CC(=O)O)CC1(CC2CCC1CN2C)O	YWVYEZNFPRWGMM-UHFFFAOYSA-N	No	-1.2	241.168	0
10353365	CHEMBL218710			C7H9NO5S	C1C(C2C(C2S1=O)C(=O)O)(C(=O)O)N	PYCDNJSXQRXRFH-BPOMBSSQSA-N	No	-5.1	219.02	0
10198925	UNII-10M04QP59K			C12H15NO5	CC(C(C1=CN=C(C=C1)C(=O)OC)O)OC(=O)C	CTJGPKROOIGCCC-WRWORJQWSA-N	No	0.5	253.095	0
10386285	cacospongionolide B			C25H36O4	CC1CCC2(C(C1(C)CCC3=CCC(OC3)C4=CC(=O)OC4O)CCCC2=C)C	CVAZWHZRZNYCOV-ILKJNQADSA-N	No	4.7	400.261	0
10177784	448895-37-2			C15H10F6N2O3	C1=CC(=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)O)O	NJFVQMRYJZHGME-UHFFFAOYSA-N	No	3.5	380.06	0
10370711	Dbmtx			C28H38N8O5	CCCCOC(=O)CCC(C(=O)OCCCC)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N	SPTBIJLJJBZGDY-NRFANRHFSA-N	No	2.7	566.297	0
10093628	2-(beta-(3-iodo-4-hydroxyphenyl)ethylaminomethyl)tetralone			C19H20INO2	C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC(=C(C=C3)O)I	DUOOAUBZMQZYLO-UHFFFAOYSA-N	No	4.4	421.054	0
10314587	RPR-107393			C22H22N2O	C1CN2CCC1C(C2)(C3=CC=C(C=C3)C4=CC5=C(C=C4)N=CC=C5)O	JICDBMXIQNEXKV-JOCHJYFZSA-N	No	3.3	330.173	0
10396754	UNII-LTG17L1C00			C83H162N4Na2O17P2	CCCCCCCCCCCCCC(=O)NC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC.[Na+].[Na+]	HMPYIUYVCATRNB-XFQQQPONSA-L	Yes	NA	1595.121	0
10036567	Senkyunolide H			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-GMUFXDHJSA-N	No	0.5	224.105	0
10097175	Ile-Glu-Thr-Asp-fluoromethyl ketone			C20H33FN4O9	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)CF)N	YZASDHNWFGXPNR-SMTLQORWSA-N	No	-3.9	492.223	0
10088113	UNII-WLM2VJR18J			C17H18BrNO	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br	XFTVOHWWEQGXLS-OAHLLOKOSA-N	No	4	331.057	0
10027879	CHEMBL139220			C30H35FN2O2	CC1=CC(=C(C(=C1)C)NC(=O)N(CC2=CC=C(C=C2)OC3=CC=C(C=C3)F)C4CCCCCC4)C	XGSPYZRAWSMUHY-UHFFFAOYSA-N	No	7.7	474.268	0
10004946	Eburicoic acid	C14495		C31H50O3	CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O	UGMQOYZVOPASJF-VVYMVFNCSA-N	No	8	470.376	0
10428933	UNII-4HQW5N5YKM			C10H13ClN5O6P	C1C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)COP(=O)(O)O)O	BXJWGKMZENUHLS-KVQBGUIXSA-N	No	-0.9	365.029	0
10461519	CAM-5500			C27H35F2N3O4	CC(C)C(C1=CC=CC=C1)OC(=O)NC(C)(CC2=C(C(=CC=C2)F)F)C(=O)NCCN3CCOCC3	LXLYJEGMJFDBHK-RPLLCQBOSA-N	No	4.2	503.26	0
10112293	CHEMBL177454			C24H29NO5	CCCCCCN1C2=CC=CC=C2OC(C1=O)CCOC3=CC=CC=C3CC(=O)O	IAZPXLCQCRLWJX-JOCHJYFZSA-N	No	4.9	411.205	0
10229498	AMG-131			C21H12Cl4N2O3S	C1=CC=C2C(=C1)C=C(C=N2)OC3=C(C=C(C=C3Cl)NS(=O)(=O)C4=C(C=C(C=C4)Cl)Cl)Cl	NMRWDFUZLLQSBN-UHFFFAOYSA-N	No	6.8	513.929	0
10210285	GW-300			C33H40ClN3O4	CCOC1=CC(=C(C=C1)C2CCN(CC2)CCCCNC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)OCC	UHRALDCIZMPPDA-UHFFFAOYSA-N	No	6.3	577.271	0
10221150	2-(4-(4-Fluorophenoxy)benzylidene)hydrazinecarboxamide			C14H12FN3O2	C1=CC(=CC=C1C=NNC(=O)N)OC2=CC=C(C=C2)F	MHUUDVZSPFRUSK-MFOYZWKCSA-N	No	3.1	273.091	0
10485896	Val-Val-Tyr-Pro-Trp-Thr-Gln			C44H61N9O11	CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)O)N	VAEOIFAHJWMTKD-NMUVPRMFSA-N	No	-1.5	891.449	0
10275580	(s)-2-(2,2-dimethylpropyl)-7-[2-(5-methyl-2-phenyloxazol-4-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid			C27H32N2O4	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC4=C(CC(N(C4)CC(C)(C)C)C(=O)O)C=C3	DOYLCYWRWHWUNP-DEOSSOPVSA-N	No	3.3	448.236	0
10339335	Curacin C			C23H35NOS	CC1CC1C2=NC(CS2)C=CCCC=CC=C(C)CCC(CC=C)OC	LUEYTMPPCOCKBX-GMZZFSLLSA-N	No	6.1	373.244	0
10001557	LY900009			C23H27N3O4	CC(C)C(C(=O)NC(C)C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)O	JURYTIUJMYPBNN-UHFFFAOYSA-N	No	2.5	409.2	0
10428979	XG-696			C23H18N4O	C1=CC2=C(C3=C(C2(CC4=CC=NC=C4)CC5=CC=[N+](C=C5)[O-])C=CC=N3)N=C1	LSYCMDZRLAKOTJ-UHFFFAOYSA-N	No	2.1	366.148	0
10096821	PD 138142-15			C25H34NNaO5S	CC(C)C1=C(C(=CC=C1)C(C)C)OC(=O)[N-]S(=O)(=O)OC2=C(C=CC=C2C(C)C)C(C)C.[Na+]	XVUJDEGOJDKQDX-UHFFFAOYSA-M	Yes	NA	483.206	0
10075681	CHEBI:66708			C26H26O12	COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	VEBNYMXKXIIGFX-IYVYCCGLSA-N	No	1.9	530.142	0
10036019	155-30-6			C7H14O5S	CSC1C(C(C(C(O1)CO)O)O)O	LZFNFLTVAMOOPJ-PZRMXXKTSA-N	No	-1.3	210.056	0
10273347	CP 316819			C21H22ClN3O4	CN(C(=O)C(C(CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O)OC	WEQLRDLTRCEUHG-PKOBYXMFSA-N	No	3.2	415.13	0
10070156	Draquinolol			C24H30N2O4	CC(C)(C)NCC(COC1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)OC)C(=O)N2C)O	MZELTXWHFDTAOO-UHFFFAOYSA-N	No	3	410.221	0
10458226	CHEMBL298373			C33H32N2O2	CC1(CCC(C2=CC3=C(C=C21)N=C(C4=C(N3C)C5=CC=CC=C5C=C4)C6=CC=C(C=C6)C(=O)O)(C)C)C	WJVKVKNDLOYKSA-UHFFFAOYSA-N	No	8.7	488.246	0
10056999	Anti-inflammatory peptide 1			C45H82N12O14S2	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N	XVZUZGWPOCVGGZ-NETRMLAPSA-N	No	-7.3	1078.551	0
10052911	BM-225			C24H29ClN4O6S	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=C[N+](=O)[O-])NC3CCCCC3	WVUOMEGHWIZEPU-XQNSMLJCSA-N	No	5.4	536.15	0
10131269	LOSIGAMONE			C12H11ClO4	COC1=CC(=O)OC1C(C2=CC=CC=C2Cl)O	ICDNYWJQGWNLFP-VXGBXAGGSA-N	No	1.4	254.035	0
10445549	Galidesivir			C11H15N5O3	C1=C(C2=C(N1)C(=NC=N2)N)C3C(C(C(N3)CO)O)O	AMFDITJFBUXZQN-KUBHLMPHSA-N	No	-2.1	265.117	0
10027816	CHEMBL111955			C20H22F3N3O5S	CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=CC=C(C1=O)NS(=O)(=O)C)C2=CC=CC=C2	VPARDDNYEIUZKA-UHFFFAOYSA-N	No	2.8	473.123	0
10068602	CHEMBL28831			C21H24N2O3S	C1CN(CC1C2=CC=CC=C2)CCCCN3C(=O)C4=CC=CC=C4S3(=O)=O	YRBNPVDPNYJOMH-UHFFFAOYSA-N	No	3.2	384.151	0
10313163	12194-71-7			CaH6O3Ti	O.O.O.[Ca].[Ti]	NYMLMVRVLAXPPL-UHFFFAOYSA-N	Yes	NA	141.942	0
10341182	U-23469			C26H28O4	COC1=CC2=C(C=C1)C(C(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OCC(CO)O	YDDPQONJKPRFEC-UHFFFAOYSA-N	No	4.6	404.199	0
10033679	Vinleucinol			C51H69N5O9	CCC(C)C(C(=O)OCC)NC(=O)C1(C2C3(CCN4C3C(C1O)(C=CC4)CC)C5=CC(=C(C=C5N2C)OC)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)O	QSTPFUDHVVIGCL-MIESHYDTSA-N	No	5.1	895.51	0
10197764	UNII-2FFN4T945Y			C3H9N5O2	C(C(=O)O)N(C(=NN)N)N	HRLLBWIAWUMBRH-UHFFFAOYSA-N	No	-3.8	147.076	0
10209646	FR-235222			C30H44N4O6	CCC1(C(=O)NC(C(=O)N2CC(CC2C(=O)NC(C(=O)N1)CCCCCC(=O)C(C)O)C)CC3=CC=CC=C3)C	NJEYLEUCEPGDMG-PBYHWFFKSA-N	No	2.7	556.326	0
10022252	Curacin B			C23H35NOS	CC1CC1C2=NC(CS2)C=CCCC=CC=C(C)CCC(CC=C)OC	LUEYTMPPCOCKBX-ROLIPQDHSA-N	No	6.1	373.244	0
10434320	CHEMBL287900			C23H27ClN4O4	CC1(C(C(C2=C(O1)C=CC(=C2)N)N(CC3=NC=CN3)C4=CC=C(C=C4)Cl)O)C(OC)OC	XPQNJJQQAZIHMI-QZNHQXDQSA-N	No	2.4	458.172	0
10204312	RO3244794			C25H19F2NO5	C1=CC(=CC=C1CC(C(=O)O)NC(=O)OCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)F)F	IDONYPMIPXYFLY-UHFFFAOYSA-N	No	5.3	451.123	0
10370799	labedipinedilol A			C30H38N2O9	CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=C(C=C2)OCC(CNCCOC3=CC=CC=C3OC)O)OC)C(=O)OC	AONWBPYFFAHYNO-UHFFFAOYSA-N	No	3.1	570.258	0
10057702	Isoxazole, 3-methyl-5-(2S)-2-pyrrolidinyl-			C8H12N2O	CC1=NOC(=C1)C2CCCN2	PJMAXCRZQLWZFH-ZETCQYMHSA-N	No	0.7	152.095	0
10359344	112058-90-9			C19H22FNO3	COC1=C(C=CC(=C1)OCC2CNCCC2C3=CC=C(C=C3)F)O	DTXXMQRFTUCBHG-UHFFFAOYSA-N	No	3.3	331.158	0
10274474	UNII-9XZ07VI986			C24H20FN3O4	CC1=CC(=CC(=C1OC2=CC(=C(C=C2)O)CC3=CC=C(C=C3)F)C)N4C(=O)NC(=O)C=N4	HQXKNHQWCAXRDN-UHFFFAOYSA-N	No	4.8	433.144	0
10035180	79567-43-4			C11H18N2	CC1=C(C=CC(=C1)NC)CC(C)N	ADMXVTGQLULJGR-UHFFFAOYSA-N	No	2	178.147	0
10461815	PHA-665752			C32H34Cl2N4O4S	CC1=C(NC(=C1C(=O)N2CCCC2CN3CCCC3)C)C=C4C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O	OYONTEXKYJZFHA-SSHUPFPWSA-N	No	5	640.168	0
10446295	JNJ-10191584			C13H15ClN4O	CN1CCN(CC1)C(=O)C2=NC3=C(N2)C=C(C=C3)Cl	MOIWSUQWIOVGRH-UHFFFAOYSA-N	No	1.7	278.093	0
10007294	R-Nadifloxacin			C19H21FN2O4	CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)O)F)C(=O)O	JYJTVFIEFKZWCJ-SNVBAGLBSA-N	No	2.9	360.149	0
10112384	CHEMBL203682			C16H13F6NO3S	CN(C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)C2=CC=CC=C2	CNVKZYLQZYULJV-UHFFFAOYSA-N	No	3.8	413.052	0
10068207	UNII-XF02B1HC8R			C19H17Cl2NO3	CC1=C(C2=C(O1)C(=CC=C2)NC(=O)C3=C(C=CC=C3Cl)Cl)C(C)(C)O	GCAOVMKRBUCSET-UHFFFAOYSA-N	No	4.5	377.059	0
10039700	CHEMBL1922581			C15H29NO4	CCCCCCCCNC1C=C(C(C(C1O)O)O)CO	UPZUHYMBTUUPML-QPSCCSFWSA-N	No	0.8	287.21	0
10388384	BMS-184111			C27H35NO4	COC1=CC=CC(=C1)CC2CCN(CC2)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)OC	TUKCCCSKEZKCLR-UHFFFAOYSA-N	No	5.2	437.257	0
10687637	SCHEMBL78989			C20H13N3O2	C1=CC=C2C(=C1)C=C(N2)C3=C(C(=O)NC3=O)C4=CC5=CC=CC=C5N4	LRBHDUWDZCAYDA-UHFFFAOYSA-N	No	2.9	327.101	0
10772467	Gantacurium chloride	D04303		C53H69Cl3N2O14	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)C(=CC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4C6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C)Cl.[Cl-].[Cl-]	SDIFKXLSGXCGEN-WJUBNSBASA-L	Yes	NA	1062.381	0
10931473	1,4-Anhydroribitol			C5H10O4	C1C(C(C(O1)CO)O)O	KZVAAIRBJJYZOW-LMVFSUKVSA-N	No	-1.4	134.058	0
10685477	Enterolactone			C18H18O4	C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O	HVDGDHBAMCBBLR-WMLDXEAASA-N	No	3.3	298.121	0
10749539	NA			C10H12O2	CC1=C(C=C(C(=C1)O)C(=C)C)O	TUBKRNYLIIIOAU-UHFFFAOYSA-N	No	3	164.084	0
10678630	1-deoxy-d-glucitol			C6H14O5	CC(C(C(C(CO)O)O)O)O	SKCKOFZKJLZSFA-SLPGGIOYSA-N	No	-2	166.084	0
10956585	CHEMBL91449			C15H14N2OS	CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O	WDXCWXZECJHKRF-UHFFFAOYSA-N	No	4	270.083	0
10888078	xylofuranose			C5H10O5	C(C1C(C(C(O1)O)O)O)O	HMFHBZSHGGEWLO-IOVATXLUSA-N	No	-2	150.053	0
10975968	8,8a-Diepiswainsonine			C8H15NO3	C1CC(C2C(C(CN2C1)O)O)O	FXUAIOOAOAVCGD-FKSUSPILSA-N	No	-1.3	173.105	0
10861069	BSPBio_002472			C18H22O5S	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	JKKFKPJIXZFSSB-GUZDXLFXSA-N	No	2.5	350.119	0
10883573	Cholestan-3-one		HMDB0059604	C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	PESKGJQREUXSRR-ZTPZMMAUSA-N	No	8.9	386.355	0
10668061	316173-57-6			C20H19N7O2	COC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5	AEULVFLPCJOBCE-UHFFFAOYSA-N	No	2.7	389.16	0
10898860	NA			C5H10O5	C(C(C(=O)C(CO)O)O)O	WXYXERHRDKEISL-IMJSIDKUSA-N	No	-2.7	150.053	0
10943394	33879-32-2			C10H13NO3	COC1=CC=CC(=C1)CC(C(=O)O)N	XTXGLOBWOMUGQB-VIFPVBQESA-N	No	-1.4	195.09	0
10670835	CHEMBL159107			C25H32ClN3O2	CC1=C(C=CC=C1Cl)N2CCN(CC2)CCCCCOC3=CC4=C(CCC(=O)N4)C=C3	PWVDKFQTZNOMJZ-UHFFFAOYSA-N	No	4.7	441.218	0
10909502	Thiophen-2-ol			C4H4OS	C1=CSC(=C1)O	WZMPOCLULGAHJR-UHFFFAOYSA-N	No	1.7	99.998	0
10575930	SCHEMBL6343803			C17H13BrF3N3O2S	C1=CC(=CC=C1CBr)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F	MRBRJRAADVUUOK-UHFFFAOYSA-N	No	3.6	458.986	0
10922432	Hypusine			C10H23N3O3	C(CCNCC(CCN)O)CC(C(=O)O)N	BZUIJMCJNWUGKQ-BDAKNGLRSA-N	No	-3.9	233.174	0
10981166	Dodecanoic acid, sulfophenyl ester			C18H28O5S	CCCCCCCCCCCC(=O)OC1=CC=CC=C1S(=O)(=O)O	ZDKYIHHSXJTDKX-UHFFFAOYSA-N	No	5.6	356.166	0
10887827	2-Propanol, 2-methoxy-			C4H10O2	CC(C)(O)OC	BFSUQRCCKXZXEX-UHFFFAOYSA-N	No	0.1	90.068	0
10860767	1H-Benzimidazole, 5-chloro-2-(methylthio)-6-(1-naphthalenyloxy)-			C18H13ClN2OS	CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=CC=CC4=CC=CC=C43	BRUDBEAFYXLNQE-UHFFFAOYSA-N	No	5.7	340.044	0
10957783	SCHEMBL8805496			C19H21N3O	CCN1C=C(C2=CC=CC=C21)CC(=O)NC3=CC(=CC(=N3)C)C	FSBUNHCGZUJZND-UHFFFAOYSA-N	No	3.1	307.168	0
10571681	149456-98-4			C17H18N2O6S	COC1=CC(=C(C=C1C(=O)CNC=O)OC2=CC=CC=C2)NS(=O)(=O)C	OVFGHIVRJWQONU-UHFFFAOYSA-N	No	1.4	378.089	0
10687097	4'-hydroxycocaine			C17H21NO5	CN1C2CCC1C(C(C2)OC(=O)C3=CC=C(C=C3)O)C(=O)OC	RDFDJKYDYAUNDB-PMOUVXMZSA-N	No	1.9	319.142	0
10929678	Z-PHE-HIS-LEU-OH			C29H35N5O6	CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3	BOMYCHBQXOKSLT-SDHOMARFSA-N	No	3.6	549.259	0
10644153	SCHEMBL2348976			C11H19Br3	CCCCCCCCC1(CC1(Br)Br)Br	DJCOEBLWVMOEJJ-UHFFFAOYSA-N	No	6.5	389.902	0
10943636	3-hydroxy-4-(trifluoromethyl)benzoic Acid			C8H5F3O3	C1=CC(=C(C=C1C(=O)O)O)C(F)(F)F	ZZSMIPAVTZJPHQ-UHFFFAOYSA-N	No	2	206.019	0
10849717	cytidine, 3'-C-ethyl-			C11H17N3O5	CCC1(C(OC(C1O)N2C=CC(=NC2=O)N)CO)O	RZZQEJUSTSSSCM-DYUFWOLASA-N	No	-1.9	271.117	0
10719354	SCHEMBL19699318			C11H5F17O	C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C=O	KNVPMALQUMQUQP-UHFFFAOYSA-N	No	5.8	476.007	0
10777647	82484-59-1			C11H12Cl2N2O	C1=CC(=CC=C1N=C=O)N(CCCl)CCCl	GVCBEJVXMXSRQX-UHFFFAOYSA-N	No	4	258.033	0
10845020	1668-01-5			C6H6Cl2N2	C1=CC(=C(C(=C1N)N)Cl)Cl	PBVBFKPJZFNFNY-UHFFFAOYSA-N	No	2.4	175.991	0
10516098	1-(Benzyloxy)-4-(1H-1,2,4-triazole-1-yl)pyrimidine-2(1H)-one			C13H11N5O2	C1=CC=C(C=C1)CON2C=CC(=NC2=O)N3C=NC=N3	ALZDALVFFODXSB-UHFFFAOYSA-N	No	1.2	269.091	0
10968974	N-ethyl-4,40-bipyridinium			C12H13N2+	CC[N+]1=CC=C(C=C1)C2=CC=NC=C2	UUEAPRWEWBZAJQ-UHFFFAOYSA-N	No	1.8	185.108	1
10904292	CHEMBL482607			C21H20O5	COC1=C(C=CC(=C1)C=CC=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O	JUDCTVXWYFNGQQ-FQXJPFFWSA-N	No	4	352.131	0
10855723	Nonanedial			C9H16O2	C(CCCC=O)CCCC=O	LEMKWEBKVMWZDU-UHFFFAOYSA-N	No	1.4	156.115	0
10874809	4-Galactosyllactose			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-YXENHOCSSA-N	No	-6.9	504.169	0
10649568	CHEMBL120432			C28H28ClN5O3	CC1=CC(=CC(=C1C)C)C2=C(C3=CC(=C(C=C3NC2=O)Cl)C(=O)NC4=NC=NC=C4)OCCC5CCN5	XESORVDKNANWAB-IBGZPJMESA-N	No	4	517.188	0
10975757	73453-98-2			C8H19N3	C1CNCN(C1)CCCCN	DZIUYPHPZLFPIH-UHFFFAOYSA-N	No	-0.2	157.158	0
10711997	SCHEMBL3406212			C22H27NO2	CC12CCC(=O)C=C1CCC3C2CCC4(C3CC=C4C5=CC=NO5)C	ODOKPGQFNOPGEE-SPAGYVKCSA-N	No	4.1	337.204	0
10584680	SCHEMBL20530581			C12H17ClO	C1=CC=C(C=C1)OCCCCCCCl	PAWDGNGDJVDMMM-UHFFFAOYSA-N	No	4.3	212.097	0
10512167	CHEMBL150986			C11H18O3	CC1(CCCCC1)C(=O)CCC(=O)O	UAWMJPHDJHRQSQ-UHFFFAOYSA-N	No	1.8	198.126	0
10904818	AFD(R)			C18H32NO5P	CCCCCCCOC1=CC=C(C=C1)CCC(C)(COP(=O)(O)O)N	NMRLBSIYIBOLLJ-GOSISDBHSA-N	No	0.6	373.202	0
10992748	Cholestan-3-ol			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-BPAAZKTESA-N	No	9.4	388.371	0
10752953	SCHEMBL401081			C17H14N2	C1=CC=C2C(=C1)C=C(N2)CC3=CC4=CC=CC=C4N3	TWJAXIHBWPVMIR-UHFFFAOYSA-N	No	4.2	246.116	0
10937300	ILOPROST			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-UGQITTIWSA-N	No	2.8	360.23	0
10945497	Methylphenidate HCl			C14H20ClNO2	COC(=O)C(C1CCCC[NH2+]1)C2=CC=CC=C2.[Cl-]	JUMYIBMBTDDLNG-UHFFFAOYSA-N	Yes	NA	269.118	0
10991489	D-Maltose		HMDB0000163	C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-DKBJLJRDSA-N	No	-4.7	342.116	0
10908846	1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine			C42H82NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	WTJKGGKOPKCXLL-PFDVCBLKSA-N	No	13.6	759.578	0
10771356	83905-01-5			C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-RSVBOACOSA-N	No	4	748.509	0
10866885	UNII-5Z223840E1			C5H8NO4P	C1=CC=NC=C1.OP(=O)(O)O	HOJLDGRYURJOJS-UHFFFAOYSA-N	Yes	NA	177.019	0
10938769	BIFENTHRIN			C23H22ClF3O2	CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3	OMFRMAHOUUJSGP-JHEGMOCKSA-N	No	6	422.126	0
10937118	Asarinin			C20H18O6	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	PEYUIKBAABKQKQ-UYVJDWJCSA-N	No	2.7	354.11	0
10744048	Haematocin			C24H26N2O6S2	CC(=O)OC1C=CC=C2C1N3C(=O)C4(CC5=CC=CC(C5N4C(=O)C3(C2)SC)OC(=O)C)SC	FPNHTLQJBSBNHG-KHTMQFLISA-N	No	1.4	502.123	0
10663203	19641-92-0			C12H16N2O6S	C1=C(C=C(C(=C1O)O)SCC(C(=O)O)N)CC(C(=O)O)N	SXISMOAILJWTID-RQJHMYQMSA-N	No	-5.2	316.073	0
10931629	alpha,beta-Thujone			C10H16O	CC1C2CC2(CC1=O)C(C)C	USMNOWBWPHYOEA-VWHDNNRLSA-N	No	2.3	152.12	0
10629256	Vinflunine			C45H54F2N4O8	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C	NMDYYWFGPIMTKO-KLCPSUAYSA-N	No	4.4	816.391	0
10501952	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-FIBXIUFESA-N	No	5.7	414.313	0
10942802	nickel chloride dihydrate			Cl2H4NiO2	O.O.Cl[Ni]Cl	UGNANEGDDBXEAS-UHFFFAOYSA-L	Yes	NA	163.894	0
10930781	CHEMBL460433			C44H38O14	CC(CC1=C(C(=C2C(=O)C=C(C3=C4C(=CC(=O)C5=C(C(=C(C(=C45)C1=C32)CC(C)OC(=O)OC6=CC=C(C=C6)O)OC)O)OC)OC)O)OC)OC(=O)C7=CC=CC=C7	LSUTUUOITDQYNO-NHCUHLMSSA-N	No	8.6	790.226	0
10986453	Diethylamine hydrobromide			C4H12BrN	CCNCC.Br	AATGHKSFEUVOPF-UHFFFAOYSA-N	Yes	NA	153.015	0
10835222	CHEMBL119628			C18H24Cl2O6	C1=CC(=C(C=C1Cl)Cl)CCCCCCC(CC(CC(=O)O)(C(=O)O)O)O	NPZOIISFQXTCQN-KDOFPFPSSA-N	No	3.8	406.095	0
10531745	6''-Acetylapiin			C28H30O15	CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O	IJUKPRHUCJJFTO-HMZWGCPASA-N	No	-0.3	606.158	0
10942345	UNII-V2WDI94M5S			C6H6O	C1=CC2C(O2)C=C1	WDFZWSZNOFELJY-OLQVQODUSA-N	No	0.9	94.042	0
10654175	crambene			C5H7NO	C=CC(CC#N)O	PBCLOVRWBLGJQA-RXMQYKEDSA-N	No	-0.1	97.053	0
10997398	DIPEA hydrochloride			C8H20ClN	CCN(C(C)C)C(C)C.Cl	OZECFIJVSAYAPH-UHFFFAOYSA-N	Yes	NA	165.128	0
10931982	benzyl vinylcarbamate			C10H11NO2	C=CNC(=O)OCC1=CC=CC=C1	YGBQZFPEMRCQRY-UHFFFAOYSA-N	No	2.2	177.079	0
10879760	Rhapontigenin		HMDB0031842	C15H14O4	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)O	PHMHDRYYFAYWEG-IHWYPQMZSA-N	No	3.1	258.089	0
10972974	Myxothiazol	C15674		C25H33N3O3S2	CC(C)C=CC=CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)N)OC)OC	XKTFQMCPGMTBMD-FYHMSGCOSA-N	No	4.8	487.196	0
10860304	32448-36-5			C12H24N2O8	C(CC(C(=O)O)N)C(CN)OC1C(C(C(C(O1)CO)O)O)O	OWGKYELXGFKIHH-UTTCWKRISA-N	No	-5.8	324.153	0
10884218	Deoxyschizandrin			C24H32O6	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC	JEJFTTRHGBKKEI-ZIAGYGMSSA-N	No	5.3	416.22	0
10787520	Cystothiazole D			C19H22N2O4S2	CC(C(C=CC1=CSC(=N1)C2=CSC(=N2)C(=C)C)O)C(=CC(=O)OC)OC	STHVLFLKSIMKHT-DLZOOJRJSA-N	No	3.6	406.102	0
10794070	Gambogenic Acid			C38H46O8	CC(=CCCC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC34C5CC(C=C3C2=O)C(=O)C4(OC5(C)C)CC=C(C)C(=O)O)O)C)C	RCWNBHCZYXWDOV-VSFMGBBVSA-N	No	7.9	630.319	0
10778748	4'-Chloro-2-hydroxyaurone			C15H11ClO3	C1=CC=C2C(=C1)C(=O)C(O2)(CC3=CC=C(C=C3)Cl)O	SGHMQSOFJHQKCW-UHFFFAOYSA-N	No	3.3	274.04	0
10878276	ALPHA-CEDRENE			C15H24	CC1CCC2C13CC=C(C(C3)C2(C)C)C	IRAQOCYXUMOFCW-UKTARXLSSA-N	No	4.6	204.188	0
10903924	Burchellin			C20H20O5	CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4	SOLJFAQVSWXZEQ-CFGAKRJMSA-N	No	3.8	340.131	0
10527469	A-131701			C24H24N4O3S	COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=CC=N6)NC4=O	OLPQNRLJYOGSGV-WMLDXEAASA-N	No	3.2	448.157	0
10721138	Yunnaneic acid C			C27H22O12	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC3C(C(C2C(=O)C3=O)C(=O)O)C4=CC(=C(C=C4)O)O)O)O	LOTDZLWYGRUAKZ-BWAFDSPASA-N	No	1.1	538.111	0
10991686	Tris((4-oxopent-2-en-2-yl)oxy)chromium			C15H24CrO6	CC(=CC(=O)C)O.CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cr]	MJSNUBOCVAKFIJ-MUCWUPSWSA-N	Yes	NA	352.098	0
10903619	AFLATOXIN M2		HMDB0030480	C17H14O7	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O	OQLKWHFMUPJCJY-IAGOWNOFSA-N	No	0.2	330.074	0
10581838	129678-94-0			C49H76N10O12	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C	XVXFRYMCSIZPFI-OOFFLBPTSA-N	No	2.1	996.564	0
10991249	Gadolinium acetate			C6H12GdO6	CC(=O)O.CC(=O)O.CC(=O)O.[Gd]	QINNUTHLHOUWQT-UHFFFAOYSA-N	Yes	NA	337.988	0
10969850	(1S)-(-)-cis-Pinane			C10H18	CC1CCC2CC1C2(C)C	XOKSLPVRUOBDEW-VGMNWLOBSA-N	No	3.9	138.141	0
10974393	Leustroducsin B			C34H56NO10P	CCC1C=CC(=O)OC1C=CC(CCN)(C(CC(C=CC=CC2CCCC(C2)OC(=O)CCCCC(C)CC)O)OP(=O)(O)O)O	ZYSAHMPRXHPPAK-QNIAGQLOSA-N	No	1.8	669.364	0
10883727	Tylophorine			C24H27NO4	COC1=C(C=C2C(=C1)C3=C(CN4CCCC4C3)C5=CC(=C(C=C52)OC)OC)OC	SSEUDFYBEOIWGF-CQSZACIVSA-N	No	4.7	393.194	0
10812923	(-)-kurarinone			C26H30O6	CC(=CCC(CC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)OC)O)C(=C)C)C	LTTQKYMNTNISSZ-KESSSICBSA-N	No	5.6	438.204	0
10887546	4-Nitrophenyl-alpha-D-maltopentaoside			C36H55NO28	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O	YXGBAQKCCMQLGH-MYPSSPKESA-N	No	-9	949.291	0
10867545	2-hydroxy-2-(4-propoxyphenyl)acetic Acid			C11H14O4	CCCOC1=CC=C(C=C1)C(C(=O)O)O	UBHMYNPCDNGWBM-UHFFFAOYSA-N	No	1.5	210.089	0
10912512	25152-90-3			C13H16O6	C1C2C(C(C(C(O2)O)O)O)OC(O1)C3=CC=CC=C3	FOLRUCXBTYDAQK-FKOWKCPWSA-N	No	-0.7	268.095	0
10949443	Macrolactin A			C24H34O5	CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)O	XXDIJWSZFWZBRM-CKRZXURPSA-N	No	4.5	402.241	0
10993211	RAZUPENEM	D09658		C18H21N3O4S2	CC1C=C(CN1)C2=CSC(=N2)SC3=C(N4C(C3C)C(C4=O)C(C)O)C(=O)O	XFGOMLIRJYURLQ-GOKYHWASSA-N	No	-1	407.097	0
10532937	CP-163505			C39H70N4O8	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(CC(O2)C)N(C)C)O)CCN(CCCN(C)C)C(=O)C(C)N)C)C)C	IMYCTGQFQWAFBO-ZWSOXMBSSA-N	No	3.4	722.519	0
11457832	ethyl-isopropyl ether			C10H22O	CCC(C)(C)OC(C)(C)CC	BUWXUSLQPDDDSD-UHFFFAOYSA-N	No	3.1	158.167	0
11169048	SCHEMBL3176473			C26H27F5N6O3	C1CC(C(=O)N(CC1C2=C(C(=CC=C2)F)F)CC(F)(F)F)NC(=O)N3CCC(CC3)N4C5=C(NC4=O)N=CC=C5	CGDZXLJGHVKVIE-UHFFFAOYSA-N	No	3	566.206	0
11245343	52438-85-4			C21H28O5	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O	OIGNJSKKLXVSLS-KZUKIWJVSA-N	No	1.6	360.194	0
11095329	2-Bromo-6-methylphenol			C7H7BrO	CC1=C(C(=CC=C1)Br)O	YXZPTVOCJLCMRO-UHFFFAOYSA-N	No	2.9	185.968	0
11462482	SCHEMBL726874			C18H14O8	C1=CC=C(C=C1)C2=C(C(=CC=C2)C(C(=O)O)C(=O)O)C(C(=O)O)C(=O)O	YEWRTEOTCPNJCC-UHFFFAOYSA-N	No	2.1	358.069	0
11245596	UNII-7W7511NPF8			C20H20N2O3S	C1CN(CCC1C(=O)O)CC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3	BUZBVOKDNAZIIM-UHFFFAOYSA-N	No	1.8	368.119	0
11345774	16-oxabicyclo[13.2.0]heptadecan-17-one			C16H28O2	C1CCCCCCC2C(CCCCCC1)OC2=O	CBDACFVQPFMYLZ-UHFFFAOYSA-N	No	6.2	252.209	0
11077077	(+)-myclobutanil			C15H17ClN4	CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl	HZJKXKUJVSEEFU-HNNXBMFYSA-N	No	2.9	288.114	0
11025495	Cholest-5-en-3-ol			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	HVYWMOMLDIMFJA-FNOPAARDSA-N	No	8.7	386.355	0
11367227	beta-(Methylthio)benzeneethanol			C9H12OS	CSC(CO)C1=CC=CC=C1	LUXZAJDCZJGNFL-UHFFFAOYSA-N	No	1.7	168.061	0
11483044	SCHEMBL2967103			C14H18N6O	CC#CCN1C2=C(C=NN(C2=O)C)N=C1N3CCNCC3	WMSQDGWQPKIRTA-UHFFFAOYSA-N	No	0.2	286.154	0
11367002	7-hydroxyheptan-2-one			C7H14O2	CC(=O)CCCCCO	GHBTZUIMOPVXAV-UHFFFAOYSA-N	No	0.3	130.099	0
11399764	849675-66-7			C38H36N6O7	COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)N4N=C(N=N4)C5=CC(=C(C=C5NC(=O)C6=CC(=O)C7=CC=CC=C7O6)OC)OC)OC	AHJUHHDDCJQACA-UHFFFAOYSA-N	No	5.8	688.265	0
11223260	SCHEMBL215732			C15H22N6O5S	CSCCC(C(=O)O)NCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	IDUSDLJTJCNALQ-TWBCTODHSA-N	No	-2.4	398.137	0
11243969	Saxagliptin	D08996	HMDB0015634	C18H25N3O2	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	QGJUIPDUBHWZPV-SGTAVMJGSA-N	No	0.7	315.195	0
11458742	1H-Indole-4,6-diamine, 2-phenyl-			C14H13N3	C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3N2)N)N	UBOKASXZHPZFRZ-UHFFFAOYSA-N	No	2.3	223.111	0
11193418	SCHEMBL8214			C4H6O3S2	C(C(C(=O)S)O)C(=O)S	IPWRMTYPSSCAGQ-UHFFFAOYSA-N	No	-0.3	165.976	0
11356065	SCHEMBL38002			C6H6N4O4	C1=CC=C(C=C1)N(N[N+](=O)[O-])[N+](=O)[O-]	YYMINOBRXQWXJG-UHFFFAOYSA-N	No	2.7	198.039	0
11253565	4-(4-hydroxyphenoxy)phenylacetic acid			C14H12O4	C1=CC(=CC=C1CC(=O)O)OC2=CC=C(C=C2)O	DFEMEUCHUACQJW-UHFFFAOYSA-N	No	2.3	244.074	0
11228293	A-790742			C49H65N7O7	CC(C)(C)C(C(=O)NC(CC1=CC=C(C=C1)C2=CC=CC=N2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)N4CCN(C4=O)CC5=NC(=CC=C5)C(C)(C)O)O)NC(=O)OC	NMNZCBCNNBOZGJ-MTXKAQRHSA-N	No	6	863.495	0
11472223	7522-54-5			C19H28O3	CC12CCC3C(C1CCC2=O)C(C=C4C3(CCC(C4)O)C)O	OLPSAOWBSPXZEA-NIFJOCIDSA-N	No	2.1	304.204	0
11446787	iminoethyl-lysin			C8H17N3O2	C(CCN)CC(C(=O)O)NCC=N	NNRMAICNBIUGOW-ZETCQYMHSA-N	No	-3.1	187.132	0
11262693	bisthiazolium T4			C26H46N2O2S2+2	CC1=C(SC=[N+]1CCCCCCCCCCCC[N+]2=CSC(=C2C)CCOC)CCOC	BOARKVSPOSDCGQ-UHFFFAOYSA-N	No	7.6	482.3	2
11280933	CHEMBL242655			C22H40N2O4	CCOCCOCCOCCCCCNC(=O)NC12CC3CC(C1)CC(C3)C2	NBKGUPAYHLZPHD-UHFFFAOYSA-N	No	3	396.299	0
11201204	C27H40O4			C27H40O4	CCCCCC(=O)OC1CC(=O)C=C2C1(C3CCC4(C(C3CC2)CCC4C(=O)C)C)C	QRBQVZBJIUCHCA-KKTWCJGDSA-N	No	5.4	428.293	0
11249135	alphaGal1-3betaGal1-4Glc			C18H32O16	C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O)O	ODDPRQJTYDIWJU-HLICEBNFSA-N	No	-6.3	504.169	0
11055399	Isoandrosterone		HMDB0000365	C19H30O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O	QGXBDMJGAMFCBF-QRIARFFBSA-N	No	3.7	290.225	0
11126325	2-acetoxycyclohexa-1,3-diene			C8H10O2	CC(=O)OC1=CCCC=C1	DPTZLGGQPQKSOX-UHFFFAOYSA-N	No	1.6	138.068	0
11182794	1-Propanol, 3,3,3-trichloro-			C3H5Cl3O	C(CO)C(Cl)(Cl)Cl	QSDORQFGFBJHTO-UHFFFAOYSA-N	No	1.8	161.941	0
11461318	199734-70-8			C11H5F4N3O4	C1=CN(C(=N1)[N+](=O)[O-])CC(=O)OC2=C(C(=CC(=C2F)F)F)F	YCPHYOBSBOVNNZ-UHFFFAOYSA-N	No	1.9	319.022	0
11040884	Hydroperoxide, 4-(1-methylethyl)phenyl			C9H12O2	CC(C)C1=CC=C(C=C1)OO	KXTYIWMMFJGCIC-UHFFFAOYSA-N	No	2.7	152.084	0
11338777	2-ethoxy-3-[4-(2-(4-methanesulfonyloxyphenyl}ethoxy)phenyl]propanoic acid			C20H24O7S	CCOC(CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O	CXGTZJYQWSUFET-UHFFFAOYSA-N	No	3.5	408.124	0
11157853	CHEMBL2071605			C27H41N9O8	C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCCN)CC2=CC=C(C=C2)O)CC(=O)O	LAROZEWEPNAWMD-HAGHYFMRSA-N	No	-5	619.308	0
11491941	2-hydroxy-4-methylthiobutyric acid			C5H10O2S	CCCC(C(=O)S)O	PICCHNWCTUUCAQ-UHFFFAOYSA-N	No	0.9	134.04	0
11372147	YM75440			C25H26N2O	C=CCC1=C(C=CC2=C1NC3=CC=CC=C23)OCCCNCC4=CC=CC=C4	UPGXTVJBIFAVHT-UHFFFAOYSA-N	No	5.8	370.205	0
11403497	CHEMBL214049			C16H20N2O3	C1CN(C(=O)C(=C1)CCC(=O)NO)CCC2=CC=CC=C2	PMJZRLCAKPWBMS-UHFFFAOYSA-N	No	1.3	288.147	0
11177829	CHEMBL469696			C26H25N3O3	C1CN2C(CN1C(=O)NCC3=CC=CC=C3)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5	WPBWKKIZKTUNIP-UHFFFAOYSA-N	No	3.6	427.19	0
11072143	Biomol-NT_000059			C35H41N5O5	CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	DEQITUUQPICUMR-DLVWBKJWSA-N	No	3.3	611.311	0
11117575	2,6-Dibutyl-p-cresol			C15H24O	CCCCC1=CC(=CC(=C1O)CCCC)C	LZFZQYNTEZSWCP-UHFFFAOYSA-N	No	5.7	220.183	0
11222917	SCHEMBL940656			C26H30N2O	CC12CCC(=O)C=C1CCC3C2CCC4(C3CC=C4N5C=NC6=CC=CC=C65)C	JPMBLPVHJHQFHR-HKGZJRCASA-N	No	5.2	386.236	0
11410199	GR sulfonamide modulator, 14			C30H30N2O6S	CC1=C(C=CC=C1N(CC2=CC=CC=C2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)OCC(=O)O)NS(=O)(=O)C	AJAOWKDQDBTLKO-UHFFFAOYSA-N	No	5.5	546.182	0
11028658	UNII-IHX8C02S2C			C12H4Br6O	C1=C(C=C(C(=C1Br)OC2=C(C=C(C=C2Br)Br)Br)Br)Br	HRSCBOSGEKXXSI-UHFFFAOYSA-N	No	7.6	643.53	0
11034077	CHEMBL162211			C13H11N3O6	CC(=O)OC1=CC=CC=C1C(=O)OCC2=NON=C2C(=O)N	JYQBVVHIMCLFFL-UHFFFAOYSA-N	No	0.1	305.065	0
11106203	SCHEMBL3794936			C6H8O3S2	CCOS(=O)(=O)C1=CC=CS1	MAHIGNMGZMXNSI-UHFFFAOYSA-N	No	0.8	191.991	0
11496610	WAY-207024			C30H32N6	CC(C)(C)C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N4CCN(CC4)CC5=CC6=NC=CN=C6C=C5	AVEVJMZJJJDOCI-UHFFFAOYSA-N	No	5.5	476.269	0
11372475	CHEMBL297717			C23H18N4O2	COC1=CC=C(C=C1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC5=CC=CC=C5	KRDSLYOCDNHTQW-UHFFFAOYSA-N	No	4.4	382.143	0
11193842	AZ11657312 (salt free)			C26H35N3O3	CC1=C(C=C(C=C1)C(=O)N2CC3CNCC(C2)O3)NC(=O)CC45CC6CC(C4)CC(C6)C5	XYNNEMHCLNODBL-UHFFFAOYSA-N	No	3.4	437.268	0
11096234	PHENYLBENZYLGLYOXAL			C15H12O2	C1=CC=C(C=C1)CC(=O)C(=O)C2=CC=CC=C2	NUDGQVHENFOCFX-UHFFFAOYSA-N	No	2.8	224.084	0
11019200	D-rhamnopyranose			C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-QTVWNMPRSA-N	No	-2.1	164.068	0
11321198	1H-Pyrazolo[3,4-b]quinoline			C10H7N3	C1=CC=C2C(=C1)C=C3C=NNC3=N2	ZIZLPQUGUOCJQL-UHFFFAOYSA-N	No	2.2	169.064	0
11482160	Benz(a)acephenanthrylene			C20H12	C1=CC=C2C(=C1)C=C3C=CC4=CC5=CC=CC=C5C2=C34	BJHAQCNKMDVELG-UHFFFAOYSA-N	No	6.2	252.094	0
11495058	NA			C23H32ClN3O	C1CN(CC1N)CC2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4	MKTUWOIQICPRGK-GYVBGXKYSA-N	No	3.8	401.223	0
11432307	BAF312			C29H35F3N2O3	CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O	KIHYPELVXPAIDH-APTWKGOFSA-N	No	4.8	516.26	0
11401711	(2-formylphenyl)methanesulfonyl Chloride			C8H7ClO3S	C1=CC=C(C(=C1)CS(=O)(=O)Cl)C=O	PQIGMISGIRVLLK-UHFFFAOYSA-N	No	1.3	217.98	0
11465695	UNII-2S27T3DSZ3			C20H28N8O4S	CCN(C)C1=NC2=C(C(=N1)NC3=NC=CC(=C3)C)N(N=C2C(=O)NS(=O)(=O)C)CCOCC	ZUHZNKJIJDAJFD-UHFFFAOYSA-N	No	1.6	476.195	0
11126456	5,6-dimethylpyrazine-2-carboxylic Acid			C7H8N2O2	CC1=NC=C(N=C1C)C(=O)O	HNFVMVJWZHNDNF-UHFFFAOYSA-N	No	0.4	152.059	0
11383736	256474-80-3			C8H7Br3O3	COCC1=C(C(=C(C(=C1Br)Br)O)O)Br	DDCGTIAYZULVGZ-UHFFFAOYSA-N	No	2.9	389.792	0
11181988	142706-18-1			C16H15F2N3O4S	COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC	IQPSEEYGBUAQFF-AREMUKBSSA-N	No	2.4	383.075	0
11333527	SCHEMBL569074			C7H15N2O4P	C1CCC(C(C1)N)NC(=O)P(=O)(O)O	XHCXISPZIHYKQD-UHFFFAOYSA-N	No	-3.9	222.077	0
11430856	Naluzotan	D09358		C23H38N4O3S	CC(=O)NC1=CC=CC(=C1)N2CCN(CC2)CCCCNS(=O)(=O)CC3CCCCC3	SPWZXWDPAWDKQE-UHFFFAOYSA-N	No	3.2	450.266	0
11023668	CHEMBL165496			C13H11N3O7	CC(=O)OC1=CC=CC=C1C(=O)OCC2=NO[N+](=C2C(=O)N)[O-]	DQLVDVURIZPFMV-UHFFFAOYSA-N	No	0.9	321.06	0
11285792	Cenicriviroc	D09878		C41H52N4O4S	CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C	PNDKCRDVVKJPKG-WHERJAGFSA-N	No	7.5	696.371	0
11286230	nystatin	C12155		C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-NQTDYLQESA-N	No	-0.2	925.503	0
11198924	Adipiplon	D08840		C18H18FN7	CCCC1=C(N=CN2C1=NC(=N2)C)CN3C=CN=C3C4=C(C=CC=N4)F	UAMAIHOEGLEXSV-UHFFFAOYSA-N	No	2.3	351.161	0
11289317	CHEMBL190239			C15H25N5O	CCCCCCCCC(CN1C=C2C(=NC=NC2=N1)N)O	AHEGQNDGYVLQET-UHFFFAOYSA-N	No	3.1	291.206	0
11198244	SCHEMBL1143961			C21H28O3	CC(=O)OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(C=C1)C)C	IORRYTTUPFSMSX-ZKHIMWLXSA-N	No	3.7	328.204	0
11350385	NA			C17H13BrFNO5	C1C(OC(=O)N1C2=C(C=C(C=C2)Br)F)COC3=CC=C(C=C3)C(=O)O	WVSCHBBQUUKRFN-UHFFFAOYSA-N	No	3.5	408.996	0
11053079	arginine propyl ester			C9H20N4O2	CCCOC(=O)C(CCCN=C(N)N)N	HJMAILFRPWZGMI-ZETCQYMHSA-N	No	-0.7	216.159	0
11424651	1-Isobutyl-1H-imidazo[4,5-c]quinoline			C14H15N3	CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2	CXYOCSTZCULCAE-UHFFFAOYSA-N	No	3	225.127	0
11127487	Ethyl D-glucopyranoside			C8H16O6	CCOC1C(C(C(C(O1)CO)O)O)O	WYUFTYLVLQZQNH-KEWYIRBNSA-N	No	-1.8	208.095	0
11163861	GW801372X			C18H16N6O2	COC1=CC(=CC(=C1)NC2=NC=CC(=N2)C3=C4C=CC=NN4N=C3)OC	XSJMSGALWUODPK-UHFFFAOYSA-N	No	2.4	348.133	0
11082054	CHEMBL422638			C26H31ClN2O8	CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NCC(=O)O)C3=C(C(=CC=C3)OC)OC)CO	CONNCFGSWRVAOP-NFBKMPQASA-N	No	2.4	534.177	0
11286912	Phenol, 4-(2-aminoethyl)-2-methyl-			C9H13NO	CC1=C(C=CC(=C1)CCN)O	XUUUAVMDYPPDOI-UHFFFAOYSA-N	No	1.3	151.1	0
11351859	SCHEMBL457497			C22H20F5N3O3	CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3NC1=O	OJPLJFIFUQPSJR-UHFFFAOYSA-N	No	4.6	469.142	0
11116059	NA			C2H6NO3S-	C(COS(=O)[O-])N	SIRDFLZSHLLVIP-UHFFFAOYSA-M	No	-1.6	124.007	-1
11215769	Quercetin 3,4'-diglucoside			C27H30O17	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	RPVIQWDFJPYNJM-KBGHMCAJSA-N	No	-1.4	626.148	0
11167850	NBI-42902			C27H24F3N3O3	CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)CC(C3=CC=CC=C3)N)C4=C(C(=CC=C4)OC)F	CJUWBZDJMYYRDG-QFIPXVFZSA-N	No	3.8	495.177	0
11277529	SCHEMBL576909			C14H12F2S2	C1=CC(=CC=C1CSSCC2=CC=C(C=C2)F)F	TVCLHSCUNDIOEP-UHFFFAOYSA-N	No	4.1	282.035	0
11332686	Methylguanidinoacetat			C4H9N3O2	COC(=O)CN=C(N)N	BYUOAQWHIKQRNX-UHFFFAOYSA-N	No	-1.2	131.069	0
11298008	2-Furanacetic acid, methyl ester			C7H8O3	COC(=O)CC1=CC=CO1	QBJJDGBTFOHRFU-UHFFFAOYSA-N	No	0.8	140.047	0
11159301	DIETHYLPHOSPHINE OXIDE			C4H10OP+	CC[P+](=O)CC	YVXVNGVYXSQARS-UHFFFAOYSA-N	No	-0.2	105.047	1
11071684	CHEMBL142877			C27H33ClN2O8	CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NCCC(=O)O)C3=C(C(=CC=C3)OC)OC)CO	PILXQRRCKWZQCO-ZJSXRUAMSA-N	No	2.3	548.193	0
11340658	SCHEMBL3108023			C21H29N3O10	C1=CC=C(C=C1)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	QAWHECZOIIEXPW-UHFFFAOYSA-N	No	-6.5	483.185	0
11105289	palytoxin	C16851		C129H223N3O54	CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)O)O)O)C	CWODDUGJZSCNGB-HQNRRURTSA-N	No	-6.6	2679.483	0
11105942	alpha-D-fructofuranose			C6H12O6	C(C1C(C(C(O1)(CO)O)O)O)O	RFSUNEUAIZKAJO-ZXXMMSQZSA-N	No	-2.3	180.063	0
11191162	UNII-FW6JCF60XU			C24H23Cl2N7O	CCNC1(CN(C1)C2=NC(=NC3=C(C(=NN32)C4=CC=CC=C4Cl)C5=CC=C(C=C5)Cl)C)C(=O)N	XJFUIILGVMOOHV-UHFFFAOYSA-N	No	4	495.134	0
11413929	SCHEMBL1935639			C12H16O3	CCCCC(C1=CC=CC=C1C(=O)O)O	IEZTYUMJKFZPEW-UHFFFAOYSA-N	No	2.4	208.11	0
11379486	1-[(2-azidoethoxy)sulfonyl]-4-methylbenzene			C9H11N3O3S	CC1=CC=C(C=C1)S(=O)(=O)OCCN=[N+]=[N-]	AWBYNTHBIFCMFC-UHFFFAOYSA-N	No	2.3	241.052	0
11287504	SCHEMBL3728369			C9H9ClO3	C1=CC=C(C=C1)OCC(C(=O)O)Cl	AXRYZFBFJQXCSR-UHFFFAOYSA-N	No	2.1	200.024	0
11127780	NA			C13H17NO2	CN1CCC(C1)OC(=O)CC2=CC=CC=C2	MGGPYPQEQUZHDC-UHFFFAOYSA-N	No	1.9	219.126	0
11330431	3-(Dimethylamino)propanamide			C5H12N2O	CN(C)CCC(=O)N	NIXQLMVKRBUSPF-UHFFFAOYSA-N	No	-0.9	116.095	0
11272107	SB 657510			C19H22BrClN2O5S	CN1CCC(C1)OC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)Cl	KQCZCINJGIRLCD-CYBMUJFWSA-N	No	3.9	504.012	0
11159297	2-methyloxirane-2-carboxylic Acid			C4H6O3	CC1(CO1)C(=O)O	CSEUSVYSDPXJAP-UHFFFAOYSA-N	No	-0.3	102.032	0
11478719	CHEMBL3144463			C17H15IN4O9S	C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)OC3=NO[N+](=C3S(=O)(=O)C4=CC=CC=C4)[O-]	QINLZLCSSNIGOZ-YNEHKIRRSA-N	No	0.7	577.96	0
11170915	Ethenesulfinate			C2H3O2S-	C=CS(=O)[O-]	HPTMZNZYFRTOKS-UHFFFAOYSA-M	No	-0.5	90.985	-1
11007977	Camphorone			C9H14O	CC1CCC(=C(C)C)C1=O	NIWFIJFHALTBRN-UHFFFAOYSA-N	No	2.4	138.104	0
11355723	Trimethyl(trifluoroacetyl)silane			C5H9F3OSi	C[Si](C)(C)C(=O)C(F)(F)F	DWSRUBYJSMTJHM-UHFFFAOYSA-N	No	NA	170.037	0
11285002	RGB-286638 free base			C29H35N7O4	COCCN1CCN(CC1)CC2=CC=C(C=C2)C3=NNC4=C3C(=O)C5=C4C=CC=C5NC(=O)NN6CCOCC6	XLSYZSRXVVCHLS-UHFFFAOYSA-N	No	2	545.275	0
11498153	UNII-VI5LR1EU47			C12H12F3N	C1C2CNCC1C3=C2C=CC(=C3)C(F)(F)F	RNOBTWYQAWEZHH-JGVFFNPUSA-N	No	2.4	227.092	0
11377192	SCHEMBL1265023			C29H54INO4P+	C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)I	ZOAIEFWMQLYMTF-UHFFFAOYSA-O	No	9.9	638.284	1
11348539	2,3-diiodophenol			C6H4I2O	C1=CC(=C(C(=C1)I)I)O	YPJVJVIQWWXEHO-UHFFFAOYSA-N	No	2.9	345.835	0
11464980	UNII-7D7KS7Y7JY			C23H31N3O4S	CC(C)CC(C(=O)NC1(CCCC1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)S	YFAHICISBQLBQH-OALUTQOASA-N	No	3.1	445.204	0
11434587	CHEMBL189678			C30H65N5O	CCCCCCCCCCCCCCCCC(=O)NCCCNCCCNCCCCNCCCN	DWLCUMYMNMVNBN-UHFFFAOYSA-N	No	7	511.519	0
11483496	CHEMBL375493			C10H7BrO4S	CC1(C(=O)C=C(O1)C(=O)O)C2=CSC(=C2)Br	WJDLYZAOTHNUJX-UHFFFAOYSA-N	No	2.4	301.925	0
11317418	CHEMBL196031			C27H36O7	CCOC1=C(C=CC(=C1)OCCCCOC2=C(C(=C(C=C2)C(=O)CC(C)C)O)C)CCC(=O)O	LENFBKNDSAMDNF-UHFFFAOYSA-N	No	5.9	472.246	0
11455599	CHEMBL253690			C13H8Br4O4	C1=C(C(=C(C(=C1O)O)Br)Br)CC2=CC(=C(C(=C2Br)Br)O)O	WIAKRAUTQVUHHL-UHFFFAOYSA-N	No	5.2	547.712	0
11076492	Benzyl glucopyranoside			C13H18O6	C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O	GKHCBYYBLTXYEV-HENWMNBSSA-N	No	-0.7	270.11	0
11179267	362519-49-1			C23H20Cl2N4O2S	CN=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4	AXJQVVLKUYCICH-UHFFFAOYSA-N	No	5.3	486.068	0
11051591	3-hydroxy-3-methylbutanal			C5H10O2	CC(C)(CC=O)O	FXFBPKDQLDOIRG-UHFFFAOYSA-N	No	-0.4	102.068	0
11105333	2-METHYL-4H-PYRAN-4-ONE			C6H6O2	CC1=CC(=O)C=CO1	NQOJWZRPLXJDPX-UHFFFAOYSA-N	No	0.5	110.037	0
11305985	Tocopheryl acetate			C31H52O3	CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	ZAKOWWREFLAJOT-ADUHFSDSSA-N	No	10.8	472.392	0
11365506	UDP-a-D-Galactose disodium salt			C15H22N2Na2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC3C(C(C(C(O3)CO)O)O)O)O)O.[Na+].[Na+]	PKJQEQVCYGYYMM-QKYKBPIOSA-L	Yes	NA	610.019	0
11236066	5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-quinoxalinamine tartrate			C15H16BrN5O6	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br.C(C(C(=O)O)O)(C(=O)O)O	QZHBYNSSDLTCRG-UHFFFAOYSA-N	Yes	NA	441.028	0
11329481	Methotrexate disodium salt			C20H20N8Na2O5	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]	DASQOOZCTWOQPA-GXKRWWSZSA-L	Yes	NA	498.135	0
11309536	Ammonium succinate			C4H10NO4+	C(CC(=O)O)C(=O)O.[NH4+]	ZBALFGIGLVIXBV-UHFFFAOYSA-O	Yes	NA	136.061	1
11306691	rac-Sitagliptin			C16H15F6N5O	C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N	MFFMDFFZMYYVKS-UHFFFAOYSA-N	No	0.7	407.118	0
11123671	Ecdysterone			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-QWDOVMKRSA-N	No	0.5	480.309	0
11419372	Carvedilol hydrochloride			C24H27ClN2O4	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O.Cl	OSZYHTJPTLLICF-UHFFFAOYSA-N	Yes	NA	442.166	0
11174599	TETRODOTOXIN			C11H17N3O8	C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O	CFMYXEVWODSLAX-QOZOJKKESA-N	No	-5.9	319.102	0
11024312	lactulose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O	JCQLYHFGKNRPGE-DNMRROERSA-N	No	-4.3	342.116	0
11227182	Lipitor			C33H34CaFN2O5+	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]	DYJKAHNDTTZSNX-CNZCJKERSA-M	Yes	NA	597.208	1
11306073	calcium pantothenate			C18H32CaN2O10	CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]	FAPWYRCQGJNNSJ-UBKPKTQASA-L	Yes	NA	476.168	0
11077541	Vildagliptin			C17H25N3O2	C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N	SYOKIDBDQMKNDQ-HHUWHTLVSA-N	No	0.9	303.195	0
11431811	Tiotropium bromide hydrate			C19H24BrNO5S2	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.O.[Br-]	MQLXPRBEAHBZTK-KFEMZTBUSA-M	Yes	NA	489.028	0
11003967	Pitavastatin Lactone			C25H22FNO3	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC4CC(CC(=O)O4)O)C5=CC=C(C=C5)F	XJVKVAFYQRWVAJ-JUFISIKESA-N	No	4.3	403.158	0
11145493	Ertapenem sodium			C22H24N3NaO7S	CC1C2C(C(=O)N2C(=C1SC3CC([NH2+]C3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)[O-])C(C)O.[Na+]	ZXNAQFZBWUNWJM-HRXMHBOMSA-M	Yes	NA	497.123	0
11251522	Pitavastatin calcium			C50H46CaF2N2O8	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.[Ca+2]	RHGYHLPFVJEAOC-FFNUKLMVSA-L	Yes	NA	880.285	0
11333810	23633-07-0			C9H11Cl2NO2	C1=CC(=CC=C1CC(C(=O)O)N)Cl.Cl	PFOCEDBJFKVRHU-UHFFFAOYSA-N	Yes	NA	235.017	0
11036532	Dihydrocholesterol			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-UJOPKFNNSA-N	No	9.4	388.371	0
11273547	Fucoxanthinol			C40H56O5	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	NZEPSBGUXWWWSI-FWFPOGQTSA-N	No	7.5	616.413	0
11473982	Tranylcypromine sulfate			C18H24N2O4S	C1C(C1N)C2=CC=CC=C2.C1C(C1N)C2=CC=CC=C2.OS(=O)(=O)O	BKPRVQDIOGQWTG-KAVFMPKWSA-N	Yes	NA	364.146	0
11386092	20-HYDROXYECDYSONE			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-MQVWFXNHSA-N	No	0.5	480.309	0
11115853	Cyclosporine metabolite M21			C61H109N11O12	CCC1C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C	MIIRLHRXLLVIMF-WKHWYDSQSA-N	No	7.3	1187.826	0
11268547	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-HBUVGVEXSA-N	No	3.4	364.071	0
11247217	IRON PICOLINATE			C18H12FeN3O6	C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].[Fe+3]	XYLIUBFEJNAWSC-UHFFFAOYSA-K	Yes	NA	422.008	0
11499499	3060-41-1			C10H14ClNO2	C1=CC=C(C=C1)C(CC(=O)O)CN.Cl	XSYRYMGYPBGOPS-UHFFFAOYSA-N	Yes	NA	215.071	0
11101484	Synchrocept B			C23H30O6	COC(=O)CCC=C=CCC1C(CC(C1C=CC(COC2=CC=CC=C2)O)O)O	BYNHBQROLKAEDQ-GWXRFCNYSA-N	No	1.6	402.204	0
11475094	CP 154526			C23H33ClN4	CCCCN(CC)C1=NC(=NC2=C1C(=CN2C3=C(C=C(C=C3C)C)C)C)C.Cl	ZWDLBNCJWNENFF-UHFFFAOYSA-N	Yes	NA	400.239	0
11100922	UNII-T8YUY43659			C21H30O6	CC12CCC(=O)C=C1CCC3C2C(CC45C3CCC4(C(OC5)(CO)O)O)O	TZHBCIMMSKGBFX-PWAYDTSZSA-N	No	0.2	378.204	0
11057730	grayanotoxin III			C20H34O6	CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C	BWMFRQKICHXLSH-FIRPSQKQSA-N	No	0.3	370.236	0
11182662	TP-1			C8H14O2	CC=CC1CC(C(C1)O)O	PJFREHRLIJVVST-CYPXNPQDSA-N	No	0.6	142.099	0
11149677	CUPRIC ACETYLACETONATE			C10H14CuO4	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Cu+2]	QYJPSWYYEKYVEJ-FDGPNNRMSA-L	Yes	NA	261.019	0
11208839	Febrifugine			C16H19N3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	FWVHWDSCPKXMDB-GJZGRUSLSA-N	No	0.1	301.143	0
11243536	PNU-282987			C14H18Cl2N2O	C1CN2CCC1C(C2)NC(=O)C3=CC=C(C=C3)Cl.Cl	HSEQUIRZHDYOIX-ZOWNYOTGSA-N	Yes	NA	300.08	0
11012507	Cephalotaxine			C18H21NO4	COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1O)OCO5	YMNCVRSYJBNGLD-BLAYRMRBSA-N	No	0.2	315.147	0
11452022	(S) FTY720 Phosphate			C19H34NO5P	CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N	LRFKWQGGENFBFO-IBGZPJMESA-N	No	0.8	387.217	0
11102092	Schisandrol A			C24H32O7	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC	YEFOAORQXAOVJQ-RKNYENMMSA-N	No	4	432.215	0
11426463	cis-9,10-Methyleneoctadecanoic acid			C19H36O2	CCCCCCCCC1CC1CCCCCCCC(=O)O	PDXZQLDUVAKMBQ-ZWKOTPCHSA-N	No	7.2	296.272	0
11319217	Fostemsavir	D10707		C25H26N7O8P	CC1=NN(C=N1)C2=NC=C(C3=C2N(C=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)COP(=O)(O)O)OC	SWMDAPWAQQTBOG-UHFFFAOYSA-N	No	-0.1	583.158	0
11072165	3063-71-6			C20H31N4O16P	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O	TXCIAUNLDRJGJZ-RKSFOSEPSA-N	No	-6.7	614.147	0
11262598	UNII-W4Z4RE0JZQ			C34H39Cl3N2O6S	COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOC(C2)(CCN3CCC4(CC3)C5=CC=CC=C5CS4=O)C6=CC(=C(C=C6)Cl)Cl.Cl	IHDDYKNRVLPVEV-XSBGGQKVSA-N	Yes	NA	708.159	0
11115032	maltotetraose			C24H42O21	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O	LUEWUZLMQUOBSB-CHYJJPLWSA-N	No	-9	666.222	0
11400413	Bevirimat dimeglumine	D06564		C50H90N2O16	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)O.CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O	TXIOIJSYWOLKNU-FLQODOFBSA-N	Yes	NA	974.629	0
11189346	6-Ethylchenodeoxycholic acid			C26H44O4	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O	ZXERDUOLZKYMJM-NEBLXONHSA-N	No	5.7	420.324	0
11081347	Ecdysterone			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-MQMWGCQISA-N	No	0.5	480.309	0
11237860	Lurasidone hydrochloride	D04820		C28H37ClN4O2S	C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O.Cl	NEKCRUIRPWNMLK-SCIYSFAVSA-N	Yes	NA	528.233	0
11313631	8,15-diepi-15-J2c-IsoP			C20H30O4	CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O	UQOQENZZLBSFKO-HFVATSGYSA-N	No	3.6	334.214	0
11249520	Oenin chloride			C23H25ClO12	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O.[Cl-]	YDIKCZBMBPOGFT-DIONPBRTSA-N	Yes	NA	528.103	0
11459223	761460-03-1			C11H19NO5	CC(C)(C)OC(=O)N1CCOCC1CC(=O)O	QVOPNRRQHPWQMF-MRVPVSSYSA-N	No	0.3	245.126	0
11137010	52671-12-2			C59H84N18O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	HOWBSMILMYIFKQ-OBCLEYQXSA-N	No	-2.2	1252.647	0
11000870	Sodium tetrachloropalladate(II)			Cl4Na2Pd	[Na+].[Na+].Cl[Pd-2](Cl)(Cl)Cl	ZIXLZKBNIAXVBE-UHFFFAOYSA-J	Yes	NA	293.755	0
11067463	Epoxiconazole			C17H13ClFN3O	C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl	ZMYFCFLJBGAQRS-DLBZAZTESA-N	No	3.2	329.073	0
11213569	Clobenpropit dihydrobromide			C14H19Br2ClN4S	C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl.Br.Br	JIJQPEZAVLJZBO-UHFFFAOYSA-N	Yes	NA	469.937	0
11241545	(3R,6E)-nerolidol	C19746		C15H26O	CC(=CCCC(=CCCC(C)(C=C)O)C)C	FQTLCLSUCSAZDY-GOFCXVBSSA-N	No	4.6	222.198	0
11123535	FR177391			C23H31ClO8	CC1=CCC=C(CCC2CC(C(O2)C(C=C(C)CC(=O)O)O)OC(=O)CC1OC(=O)C)Cl	OAWOFENLLWPBEQ-VXLXENEISA-N	No	2.5	470.171	0
11239973	Avermectin A1a	C11984		C49H74O14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AFSHKCWTGFDXJR-BWFQMGBFSA-N	No	4.4	886.508	0
11349170	859853-30-8			C19H24N6O2	COC1=CC=CC(=C1)NC2=NC=NN3C2=C(C=C3)CN4CCC(C(C4)O)N	CSGQVNMSRKWUSH-IAGOWNOFSA-N	No	0.7	368.196	0
11359451	3-Palmitoyl-sn-glycerol			C19H38O4	CCCCCCCCCCCCCCCC(=O)OCC(CO)O	QHZLMUACJMDIAE-GOSISDBHSA-N	No	6.3	330.277	0
11273179	Regrelor			C22H25N6O8P	CCNC(=O)NC1=NC=NC2=C1N=CN2C3C4C(C(O3)COP(=O)(O)O)OC(O4)C=CC5=CC=CC=C5	NXHAXEBZOXCDKD-XIXRRVGJSA-N	No	-0.4	532.147	0
11213425	51419-48-8			C25H20O9	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O	NMICSFNNFDNGEL-ILBGXUMGSA-N	No	3.3	464.111	0
11314197	PRE-084 Hydrochloride			C19H28ClNO3	C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3.Cl	QUJWFJNHTBKCLU-UHFFFAOYSA-N	Yes	NA	353.176	0
11413654	Epipolygodial			C15H22O2	CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C	AZJUJOFIHHNCSV-RGPPAHDHSA-N	No	3.2	234.162	0
11162251	SCHEMBL1832383			C12H16F3O3P	CCOP(=O)(CC1=CC(=CC=C1)C(F)(F)F)OCC	JRANUXHJUGOHIM-UHFFFAOYSA-N	No	2.6	296.079	0
11293641	1-Dodecanaminium, N-dodecyl-N,N-dimethyl-, acetate			C28H59NO2	CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.CC(=O)[O-]	AVNXUOMEGJDYJZ-UHFFFAOYSA-M	Yes	NA	441.455	0
11122452	Brucine N-oxide			C23H26N2O5	COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC	HHHQMKWPZAYIAE-AWRJASDASA-N	No	0.4	410.184	0
11304302	Morroniside			C17H26O11	CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC	YTZSBJLNMIQROD-KKORFXOPSA-N	No	-1.8	406.148	0
11249248	BMS 299897			C24H21ClF3NO4S	CC(C1=C(C=C(C=C1)F)CCCC(=O)O)N(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl	IZAOBRWCUGOKNH-OAHLLOKOSA-N	No	5.6	511.083	0
11320964	Diisopropylamine hydrochloride			C6H16ClN	CC(C)NC(C)C.Cl	URAZVWXGWMBUGJ-UHFFFAOYSA-N	Yes	NA	137.097	0
11464790	MDL-101628			C24H26N2O4S	C1CC2C3=CC=CC=C3CC(C(=O)N2C(C1)C(=O)O)NC(=O)C(CC4=CC=CC=C4)S	RIWRWPXUDHZKIO-JSXRDJHFSA-N	No	3.5	438.161	0
11377022	Albitiazolium bromide			C24H42Br2N2O2S2	CC1=C(SC=[N+]1CCCCCCCCCCCC[N+]2=CSC(=C2C)CCO)CCO.[Br-].[Br-]	AFJCGBHHSKAACR-UHFFFAOYSA-L	Yes	NA	614.103	0
11032917	benzyl beta-d-galactopyranoside			C13H18O6	C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O	GKHCBYYBLTXYEV-KSSYENDESA-N	No	-0.7	270.11	0
11181654	glucosylgalactosylhydroxylysine			C18H34N2O13	C(CC(C(=O)O)N)C(CN)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	UTIRJVJBKWSIOX-KEJNVKDDSA-N	No	-7.4	486.206	0
11491905	Hederacoside C			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	RYHDIBJJJRNDSX-MCGLQMIESA-N	No	-2	1220.619	0
11392888	UNII-PZR8DT7L3O			C15H20Cl2N2O	CC(C)CN(C1CCNC1)C(=O)C2=C(C(=CC=C2)Cl)Cl	PIKCALBGLDBAKK-NSHDSACASA-N	No	3.7	314.095	0
11236241	CHEMBL223281			C27H48N2O3	CCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(C1)CC(C3)C2	LVDWKYLLAAFQOW-UHFFFAOYSA-N	No	7.4	448.366	0
11165431	Isochaihulactone			C22H22O7	COC1=CC(=CC(=C1OC)OC)C=C2C(COC2=O)CC3=CC4=C(C=C3)OCO4	CJLVKDPRUXBTJQ-PLWLOYALSA-N	No	3.7	398.137	0
11462546	PSN632408			C18H24N4O4	CC(C)(C)OC(=O)N1CCC(CC1)OCC2=NC(=NO2)C3=CC=NC=C3	LHZWKWCEAXQUMX-UHFFFAOYSA-N	No	1.9	360.18	0
11079404	Griseolic acid			C14H13N5O8	C1=C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OC1(C(C(=O)O)O)C(=O)O	IAPZXUKYTCQQFE-CVUHLFANSA-N	No	-2.7	379.076	0
11317439	BMS-626529	"D10734;C21558"		C24H23N7O4	CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC	QRPZBKAMSFHVRW-UHFFFAOYSA-N	No	1.7	473.181	0
11283280	SCHEMBL12792744			C27H44N2O4S	CCN(CC)CCOCCC1CCC2C1(CCC3C2C(CC4=C3C=CC(=C4)OS(=O)(=O)N)C)C	ASNNHMZDKNSENI-JPUMNTSPSA-N	No	5.8	492.302	0
11399874	Manassantin B			C41H48O11	CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)OC)OC)O)OC)C	GSWZMFDCPMPHDL-UHFFFAOYSA-N	No	6.7	716.32	0
11261445	UNII-H3W3QJ5C7G			C34H28N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)O	PXOCRDZEEXVZQC-AFUPZKSLSA-N	No	4.3	556.211	0
11199982	previtamin D3		HMDB0006500	C27H44O	CC1=C(CC(CC1)O)C=CC2=CCCC3(C2CCC3C(C)CCCC(C)C)C	YUGCAAVRZWBXEQ-QEYGBBHESA-N	No	7.7	384.339	0
11452311	GSK334429			C20H29F3N4O	CC(C)N1CCCN(CC1)C(=O)C2CCN(CC2)C3=CN=C(C=C3)C(F)(F)F	AHHPKVQYHXNBQN-UHFFFAOYSA-N	No	2.8	398.229	0
11263254	Methyl protodioscin	C17468		C52H86O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC	HSSJYSJXBOCKQM-GVTGEURHSA-N	No	-0.7	1062.561	0
11249342	(+)-phenserine			C20H23N3O2	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C	PBHFNBQPZCRWQP-AZUAARDMSA-N	No	2.3	337.179	0
11228650	Polymyxin B1			C56H98N16O13	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	WQVJHHACXVLGBL-CTMZAJDNSA-N	No	-2.5	1202.75	0
11413308	10593-29-0			C6H11NaO5S	C(C1C(C(C(C(O1)[S-])O)O)O)O.[Na+]	VKPBZIVFRYLHPT-WNFIKIDCSA-M	Yes	NA	218.022	0
11105112	Buccalin			C45H72N12O15S	CC(C)CC(C(=O)N)NC(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)CN	UAYHBJIRVVTXIJ-XSTSSERXSA-N	No	-5.5	1052.496	0
11150985	Sclareol			C20H36O2	CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C	XVULBTBTFGYVRC-XJBXHREOSA-N	No	4.9	308.272	0
11249932	TMC353121			C32H42N6O3	CC1=CC(=C(C=C1)CCCO)NCC2=CC3=C(C=C2)N=C(N3CC4=C(C=CC(=N4)C)O)NCCCN5CCOCC5	DKORMNNYNRPTBJ-UHFFFAOYSA-N	No	4.2	558.332	0
11251471	Pyrrophenone			C49H37F2N3O5S2	C1C(CN(C1CNC(=O)C2=CC=C(C=C2)C=C3C(=O)NC(=O)S3)C(=O)C4=CC=CC=C4C(=O)C5=C(C=C(C=C5)F)F)SC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8	XSCZRVUQXBBTRO-GYCZXHFISA-N	No	9.8	849.214	0
11106485	beta-Cedrene			C15H24	CC1CCC2C13CCC(=C)C(C3)C2(C)C	DYLPEFGBWGEFBB-OSFYFWSMSA-N	No	4.9	204.188	0
11162669	L-Threonic acid calcium salt			C8H14CaO10	C(C(C(C(=O)[O-])O)O)O.C(C(C(C(=O)[O-])O)O)O.[Ca+2]	ZJXGOFZGZFVRHK-BALCVSAKSA-L	Yes	NA	310.021	0
11289630	MB05032			C11H15N2O4PS	CC(C)CC1=C(N=C(S1)N)C2=CC=C(O2)P(=O)(O)O	XJMYIJPPDSZOPN-UHFFFAOYSA-N	No	1.4	302.049	0
11342966	LASONOLIDE A			C41H60O9	CC1C(CC2CC=CC=CC(=O)OC3CC(C=CCC=CC(=CC1O2)C)OC(C3(C)CO)CC=CCC(C(=O)OCC(=C)CCC(C)C)O)O	XYYABYHBQHRGAT-LVOIQGMGSA-N	No	7.6	696.424	0
11346210	Vindeburnol			C17H20N2O	C1CC2CC(N3C4=CC=CC=C4C5=C3C2N(C1)CC5)O	KOIGYXJOGRVNIS-UHFFFAOYSA-N	No	2.2	268.158	0
11479991	CRx 102			C45H68N8O9	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O.C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO	KWEDSPWZQTVIPO-WPUDDCNKSA-N	Yes	NA	864.511	0
11070108	dihydrogenistin			C21H22O10	C1C(C(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)O)C4=CC=C(C=C4)O	HZFUHKPAKUYSOB-KENFSNRMSA-N	No	0.8	434.121	0
11124817	Destruxin B			C30H51N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)C)C	GNBHVMBELHWUIF-VTSYCQLTSA-N	No	2.8	593.379	0
11421831	Destruxin A			C29H47N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C	XIYSEKITPHTMJT-OCCJOITDSA-N	No	2.3	577.348	0
11342666	Magnesium meso-tetraphenylporphine			C44H28MgN4	C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.[Mg+2]	XEHJAWQTIIXDON-UHFFFAOYSA-N	Yes	NA	636.216	0
11186895	Corypalmine			C20H23NO4	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC	BMCZTYDZHNTKPR-INIZCTEOSA-N	No	2.9	341.163	0
11258227	Ascochlorin			C23H29ClO4	CC1CCC(=O)C(C1(C)C=CC(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)C	SETVRSKZJJWOPA-FLDGXQSCSA-N	No	6.2	404.175	0
11164145	26771-96-0			C20H36O5	CCCCCC(C=CC1C(CC(C1CCCCCCC(=O)O)O)O)O	DZUXGQBLFALXCR-PUCCXBQTSA-N	No	3.5	356.256	0
11315337	BRL 52537 hydrochloride			C18H25Cl3N2O	C1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl	NGVLSOWJSUUYDE-UHFFFAOYSA-N	Yes	NA	390.103	0
11124994	Bullatacin			C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-LUVUIASKSA-N	No	9.7	622.481	0
11000013	62471-63-0			C10H13N5O4	C1C(C(OC1N2C3=C(C(=NC=N3)N)NC2=O)CO)O	NDWAUKFSFFRGLF-KVQBGUIXSA-N	No	-1.5	267.097	0
11273178	Regrelor disodium	D08983		C22H23N6Na2O8P	CCNC(=O)NC1=NC=NC2=C1N=CN2C3C4C(C(O3)COP(=O)([O-])[O-])OC(O4)C=CC5=CC=CC=C5.[Na+].[Na+]	MKQKPLQMNCXTJE-VEZQGTPESA-L	Yes	NA	576.111	0
11403745	KR-62436			C14H15N7O	C1C=NN(C1C#N)C(=O)CNCCNC2=NC=C(C=C2)C#N	XNYVGGJJENHRBZ-UHFFFAOYSA-N	No	-0.7	297.134	0
11112419	145-73-3			C8H10O5	C1CC2C(C(C1O2)C(=O)O)C(=O)O	GXEKYRXVRROBEV-LAXKNYFCSA-N	No	-0.5	186.053	0
11038434	Saponaceolide B			C30H46O6	CC1(C(CCC(=C)C1CC=C2CCOC2=O)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3)C	SCWVCRCOVNDPJB-RQKPTXGCSA-N	No	5	502.329	0
11399931	hyperforintrimethoxybenzoate			C45H62O8	CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)CC=C(C)C	BQNGEEDNZRILLS-HZLVCURZSA-N	No	11.3	730.444	0
11456593	1,2:5,6-Di-O-isopropylidene-alpha-L-glucofuranose			C12H20O6	CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C	KEJGAYKWRDILTF-SVSWQMSJSA-N	No	0	260.126	0
11223423	EMICERFONT	D09610		C22H24N6O2	CC1=C(C=CC(=C1)OC)N2CCC3=C2N=C(C=C3N4C=CC(=N4)N5CCNC5=O)C	JFHJGXQFESYQGY-UHFFFAOYSA-N	No	2.9	404.196	0
11488979	UNII-1HXF46Y439			C26H22Cl2N2O3	CC1=CC(=CC=C1)C(CC2=NN(C(=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OC)C(=O)O	UZCIUKFEIOCAOC-QFIPXVFZSA-N	No	6.6	480.101	0
11146840	Specneuzhenide			C31H42O17	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O	STKUCSFEBXPTAY-GSUVRYNNSA-N	No	-2.2	686.242	0
11979948	FK & AMB			C103H144N10O40S	CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O.CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CCC(C(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	ZMNJGIYLCDIFNR-MPDHNOCSSA-N	Yes	NA	2193.93	0
11600757	5-Acetoxyindole			C10H9NO2	CC(=O)OC1=CC2=C(C=C1)NC=C2	QHPPUHQLQLSMHC-UHFFFAOYSA-N	No	1.8	175.063	0
11629084	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-PDVBOLEISA-N	No	4	718.153	0
11557027	7-glucosyl-luteolin			C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	OVSQVDMCBVZWGM-CAWYGJOUSA-N	No	0.4	464.095	0
11615193	CHEMBL536057			C9H12N2	C=C(CNN)C1=CC=CC=C1	IHEVYQFGSZLVRV-UHFFFAOYSA-N	No	1.6	148.1	0
11963622	Nitroprusside	C07269	HMDB0014470	C5FeN6O-2	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Fe+4]	PAORBFBZBNPTCL-UHFFFAOYSA-N	Yes	NA	215.948	-2
11548630	RO4987655			C20H19F3IN3O5	C1CC(=O)N(OC1)CC2=C(C(=C(C(=C2)C(=O)NOCCO)NC3=C(C=C(C=C3)I)F)F)F	FIMYFEGKMOCQKT-UHFFFAOYSA-N	No	3	565.032	0
11751616	Hyperozide			C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	OVSQVDMCBVZWGM-HBDJNLTOSA-N	No	0.4	464.095	0
11710076	SCHEMBL753603			C23H28O3	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2=C(C=C(C=C2)CC=C)OC	UCBNCRLXJCEERQ-UHFFFAOYSA-N	No	6.5	352.204	0
11848793	CHEMBL512414			C27H26Cl2N2O	C1CC2CC(CC1N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)(C5=CC=CC=C5)C(=O)N	XXHBZSGXGMJSEC-UHFFFAOYSA-N	No	6.2	464.142	0
11972398	Likviritin			C21H22O9	C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O	DEMKZLAVQYISIA-UZQFATADSA-N	No	0.4	418.126	0
11744779	CHEMBL346964			C6H12O4	CC1C(C(C(CO1)O)O)O	KBVSUNBCTPQWJL-DPYQTVNSSA-N	No	-1.6	148.074	0
11715230	SCHEMBL105417			C8H8O4	C1=CC(=C(C=C1O)O)C(=O)CO	DYKBONVDLJHZLM-UHFFFAOYSA-N	No	1	168.042	0
11515637	CHEMBL371454			C11H8N4OS	C1=CC(=C2C=C(SC2=C1)C(=O)N=C(N)N)C#N	WGKIDCRTLNUROQ-UHFFFAOYSA-N	No	1.9	244.042	0
11705302	NA			C20H21F3O7S	CCOC(CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C(F)(F)F)C(=O)O	OSYTTZRFNXMLKZ-UHFFFAOYSA-N	No	4.7	462.096	0
11816486	4kz8			C8H12N2O2S	CCN1C(=CC(=O)N(C1=S)CC)O	KLQWKZILGHCZRL-UHFFFAOYSA-N	No	0.6	200.062	0
11865464	SCHEMBL2472			C25H38O5	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C	RYMZZMVNJRMUDD-MKPQAFFTSA-N	No	4.7	418.272	0
11594628	UNII-4OD5GIH1UK			C18H22O4	CC1=C(C=CC(=C1OC)CCCC2=C(C=C(C=C2)O)O)OC	HOCCFHXBGWEJEQ-UHFFFAOYSA-N	No	4.3	302.152	0
11715203	2,6-dimethylnicotinic acid			C8H9NO2	CC1=NC(=C(C=C1)C(=O)O)C	LZKZDAMNFOVXBN-UHFFFAOYSA-N	No	1.2	151.063	0
11507479	SCHEMBL25231			C10H12N4O4S	C1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O	NKGPJODWTZCHGF-VTHZCTBJSA-N	No	-0.6	284.058	0
11691484	APD597			C21H29N5O6S	CC1=C(C=CC(=N1)S(=O)(=O)C)NC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)OC	WPDCHTSXOPUOII-UHFFFAOYSA-N	No	2.5	479.184	0
11632010	SCHEMBL5972538			C17H22N2O7	C1=CC=C2C(=C1)C(=C(N2)C3C(C(C(C(O3)CO)O)O)O)CC(C(=O)O)N	CPXSBHKDEPPWIX-OYLGIXCUSA-N	No	-3.7	366.143	0
11819039	2H-Imidazol-2-one			C3H2N2O	C1=NC(=O)N=C1	WZELXJBMMZFDDU-UHFFFAOYSA-N	No	-0.4	82.017	0
11530078	SCHEMBL722368			C13H13ClFNO4S	C1CC=C(C(C1)S(=O)(=O)NC2=C(C=C(C=C2)F)Cl)C(=O)O	RWPVOEVZDZCLFY-GFCCVEGCSA-N	No	2.3	333.024	0
11823250	145-13-1			C21H32O2	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	ORNBQBCIOKFOEO-OZIWPBGVSA-N	No	4.2	316.24	0
11723858	SCHEMBL5343910			C19H35NO3	CCCCCCCCCCCCCCCC(=O)C1C(O1)C(=O)N	ZDRXFXKWRIEYQB-UHFFFAOYSA-N	No	5.9	325.262	0
11559750	CHEMBL259435			C20H18FNO5	C1C(C1(C(=O)O)F)C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N	HVYIQBGXHPRJMO-UHFFFAOYSA-N	No	0	371.117	0
11629628	Guanidine, N'-methyl-N-nitro-N-nitroso-			C2H5N5O3	CN=C(N)N(N=O)[N+](=O)[O-]	ZVGCIMVMXFUSDB-UHFFFAOYSA-N	No	-0.3	147.039	0
11701599	phenyl glucoside			C12H16O6	C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O	NEZJDVYDSZTRFS-OZRWLHRGSA-N	No	-0.9	256.095	0
11737340	Pyrido[2,3-d]pyrimidin-2(1H)-one, 4-cyclohexyl-1-ethyl-7-methyl-			C16H21N3O	CCN1C2=C(C=CC(=N2)C)C(=NC1=O)C3CCCCC3	AFORUUDXYIKHFK-UHFFFAOYSA-N	No	3.3	271.168	0
11740710	281-54-9			C28H24	C1C2=CC(=CC=C2)CC3=CC(=CC=C3)CC4=CC=CC(=C4)CC5=CC=CC1=C5	GQPLZGRPYWLBPW-UHFFFAOYSA-N	No	7.7	360.188	0
11953901	7659-95-2	C08540		C24H26N2O13	C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O	DHHFDKNIEVKVKS-FMOSSLLZSA-N	No	-0.9	550.143	0
11820719	CHEMBL573320			C18H19N3O3	CCOC(=O)C(=NNC(=O)C1=CC=NC=C1)CCC2=CC=CC=C2	NZBVGWHCISCVBF-SILNSSARSA-N	No	3.2	325.143	0
11775655	5-[(2-Aminoethyl)amino]-1-phenyl-2-pentanone			C13H20N2O	C1=CC=C(C=C1)CC(=O)CCCNCCN	FZYCWIBHZBSPSV-UHFFFAOYSA-N	No	0.5	220.158	0
11582829	SCHEMBL2173734			C22H37NO5	CCN(CC)CCCCCCCCC1=C(C(=C(C=C1C(=O)O)OC)OC)OC	USSDELSPHAMCDW-UHFFFAOYSA-N	No	3	395.267	0
11637157	indol-3-ylquinone			C14H9NO2	C1=CC=C2C(=C1)C(=CN2)C3=CC(=O)C=CC3=O	ICZJGNYKRWKFLC-UHFFFAOYSA-N	No	1.8	223.063	0
11580187	SCHEMBL528207			C10H14O10	C(C(=O)O)C(CC(=O)O)(C(CC(=O)O)(CC(=O)O)O)O	SZRYIORVLGWZEK-UHFFFAOYSA-N	No	-3.4	294.059	0
11986286	NA			C13H10	C1=CC=C2C3C=CC=CC3=CC2=C1	KLUKLGPNFUKICJ-UHFFFAOYSA-N	No	3.4	166.078	0
11960528	ABT-888,Veliparib			C13H16N4O	CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N	JNAHVYVRKWKWKQ-UHFFFAOYSA-N	No	0.5	244.132	0
11580057	SCHEMBL3285852			C16H17N3S	C1CN(CCN1)C2=CN3C=CC=C3SC4=CC=CC=C42	LZIGECZDFBISIR-UHFFFAOYSA-N	No	2.5	283.114	0
11988279	campest-4-en-3-one	C15785		C28H46O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	QQIOPZFVTIHASB-IMUDCKKOSA-N	No	8.8	398.355	0
11673055	Pro-4-Hydroxy-Pro-OH			C10H16N2O4	C1CC(NC1)C(=O)N2CC(CC2C(=O)O)O	ONPXCLZMBSJLSP-ALKRTJFJSA-N	No	-3.3	228.111	0
11742611	SCH-365351			C17H10Cl2F3N3O2	COC1=C2C(=C(C=C1)C(=O)NC3=C(C=NC=C3Cl)Cl)C=CC(=N2)C(F)(F)F	HBRLPTMZNRCNBL-UHFFFAOYSA-N	No	4.1	415.01	0
11857322	SCHEMBL5809796			C33H40BrN5O6	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)OC=O	NDLGWQLVBYYUHK-JBLKEQKZSA-N	No	4.3	681.216	0
11815322	6-hydroxyhexanenitrile			C6H11NO	C(CCC#N)CCO	OKBBHAGZRNKJPR-UHFFFAOYSA-N	No	0.3	113.084	0
11546255	CHEMBL498311			C20H26ClN5OS	CCC(CC)C1=CC(=NN2C1=NC(=C2C3=C(N=C(S3)N4CCOCC4)Cl)C)C	PHKJVUUMSPASRG-UHFFFAOYSA-N	No	5.1	419.155	0
11726467	(S)-bambuterol			C18H29N3O5	CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O	ANZXOIAKUNOVQU-OAHLLOKOSA-N	No	1.2	367.211	0
11570040	CHEMBL209109			C31H26F4N4	C1CC1CN2CCC(=C(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C5=NC6=C(N5)C=C(C(=C6)F)C(F)(F)F)CC2	XLTZDJYVHJBZGB-UHFFFAOYSA-N	No	7.1	530.209	0
11806088	68617-64-1			C8H9NO2S2	C1=CC=NC(=C1)SSCCC(=O)O	DJBRKGZFUXKLKO-UHFFFAOYSA-N	No	1.2	215.007	0
11728143	(2E)-5-Phenyl-2-benzylidene-1,3-diselenole			C16H12Se2	C1=CC=C(C=C1)C=C2[Se]C=C([Se]2)C3=CC=CC=C3	KOBBNTRQXCFGMG-LFIBNONCSA-N	No	NA	363.927	0
11531145	4-O-Methylgrifolic acid			C24H34O4	CC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)CCC=C(C)C)OC	ARZABMWMUVWDJX-OUBUNXTGSA-N	No	7.6	386.246	0
11890466	SCHEMBL281973			C23H31FO5	CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C	JKQQZJHNUVDHKP-SZMVRVGJSA-N	No	2.3	406.216	0
11513431	SCHEMBL1312129			C33H40N6O3S	CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N3C4=C(CC(CC4)N5CCN(CC5)C)C=C3C6=CC(=C(C=C6)OC)C)C	MGOJZSOBJZSKPZ-UHFFFAOYSA-N	No	4.9	600.288	0
11519951	VRX-480773			C23H19BrClN5O3S2	C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)N)Cl	JMAGRGYNUBAGRG-UHFFFAOYSA-N	No	5.2	590.98	0
11661892	SCHEMBL2964513			C23H32N4O4	CC(C)N1C2=CC=CC=C2N(C1=O)C(=O)NCC3CCN(CC3)CC4(CCC4)C(=O)O	PNURFGPXCDPKGS-UHFFFAOYSA-N	No	0.8	428.242	0
11573765	CHEMBL1089159			C22H23N3O	C1CCN(C1)C(C2=CC=CC=C2)C(C3=CN=CC=C3)(C4=CN=CC=C4)O	KVQINTYARDHBBP-UHFFFAOYSA-N	No	2.5	345.184	0
11614737	CHEMBL383056			C34H28O21	CC1C(C(C(C(O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O	ALEGNGXGRKTBQD-GPASHOJASA-N	No	2.6	772.112	0
11656590	CHEMBL3417270			C9H15N6O14P3	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-])O)O	SAVHTXGSGYWUMZ-JVZYCSMKSA-N	No	-5.7	523.986	0
11741772	ACMC-20n5nq			C26H27NO3	COC1=CC=C(C=C1)C2C(C(=O)N2C3=CC=C(C=C3)OC)CCCC4=CC=CC=C4	IMNTVVOUWFPRSB-UHFFFAOYSA-N	No	5.3	401.199	0
11548799	69907-67-1			C12H15NO4	C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)O	LQILVUYCDHSGEU-UHFFFAOYSA-N	No	0.5	237.1	0
11513721	UNII-XU63LQ260J	D05053		C84H142N2O28	CCC1C(C(=O)C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)C)C)C)(C)OC.CCC1C(C(=O)C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)C)C)C)(C)OC.C(=CC(=O)O)C(=O)O	KQRXEQGYUDDPNW-QXRSSOOUSA-N	Yes	NA	1626.975	0
11819305	1H-Pyrazole, 4-(phenylmethyl)-			C10H10N2	C1=CC=C(C=C1)CC2=CNN=C2	DLHAWERXBUJHNY-UHFFFAOYSA-N	No	2.1	158.084	0
11979693	Delavirdine & Stavudine & Ritonavir			C69H88N14O12S3	CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO.CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C	YDWPVNWOPJDDFI-FVYIEFJZSA-N	Yes	NA	1400.587	0
11586324	2,5-Cyclohexadiene-1,4-dione, 2-(1-aziridinyl)-			C8H7NO2	C1CN1C2=CC(=O)C=CC2=O	HDHPYSLJOGMXSB-UHFFFAOYSA-N	No	0.1	149.048	0
11583008	SCHEMBL4811678			C24H23Cl2N3O	C1CC2CC(CC1N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)(C5=NC=CC=N5)O	MQWMHMZNBGQNMT-UHFFFAOYSA-N	No	4.8	439.122	0
11515522	SCHEMBL76099			C20H30O4	CCCCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CCCCCC	SFWXWJMQQDOJQF-UHFFFAOYSA-N	No	6.9	334.214	0
11982640	Kurarinone	C17446		C26H30O6	CC(=CCC(CC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)OC)O)C(=C)C)C	LTTQKYMNTNISSZ-MWTRTKDXSA-N	No	5.6	438.204	0
11983377	1-Dodecanol, octyl-			C20H42O	CCCCCCCCCCCC(CCCCCCCC)O	ONNSSMGRFLULCC-UHFFFAOYSA-N	No	9.2	298.324	0
11957723	U-73122			C29H40N2O3	CC12CCC3C(C1CCC2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC	LUFAORPFSVMJIW-LDFSQWPGSA-N	No	4	464.304	0
11759286	CHEBI:83761			C17H13ClFN3O	C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl	ZMYFCFLJBGAQRS-IRXDYDNUSA-N	No	3.2	329.073	0
11969548	RUBRATOXIN B	C16767		C26H30O11	CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3=O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O	ZJTBTDVZNGBSNG-RETZLTROSA-N	No	2	518.179	0
11988274	L-mannaric acid			C6H10O8	C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O	DSLZVSRJTYRBFB-ZNIBRBMXSA-N	No	-2.5	210.038	0
11653580	3-[3-FLUORO-4-[6-(2-METHYL-2H-TETRAZOL-5-YL)-3-PYRIDINYL]PHENYL]-5-(HYDROXYMETHYL)-2-OXAZOLIDINONE			C17H15FN6O3	CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4CC(OC4=O)CO)F	XFALPSLJIHVRKE-UHFFFAOYSA-N	No	1.4	370.119	0
11957520	D-ribofuranosylbenzimidazole			C12H12Cl2N2O4	C1=C2C(=CC(=C1Cl)Cl)N=C(N2)C3C(C(C(O3)CO)O)O	FMYZCZNCRILHGQ-GWOFURMSSA-N	No	0.9	318.017	0
11657887	CHEMBL206423			C34H27ClO21	C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(OC(C(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)CCl	NDNTYEPLEHOUOE-UEKZKNBCSA-N	No	2.8	806.073	0
11815351	2-Butylimidazole			C7H12N2	CCCCC1=NC=CN1	SLLDUURXGMDOCY-UHFFFAOYSA-N	No	1.8	124.1	0
11744897	28509-24-2			C10H22O	CC(C)(C)COCC(C)(C)C	CHHASAIQKXOAOX-UHFFFAOYSA-N	No	3.5	158.167	0
11609904	Diaminocyclohexane(1,2-tetraacetic acid)			C14H22N2O8	C1CC(C(C(C1)(N)N)(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O	RNMCCPMYXUKHAZ-UHFFFAOYSA-N	No	-7	346.138	0
11964344	SCHEMBL329923			C23H24N4O6	COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)OC3CCOC3)C4=CN=CO4	JBPUGFODGPKTDW-UHFFFAOYSA-N	No	2.1	452.17	0
11821031	Ethyl butyryl acetate isonicotinoylhydrazone			C14H19N3O3	CCCC(=NNC(=O)C1=CC=NC=C1)CC(=O)OCC	PICANDUIQSNZJI-FOWTUZBSSA-N	No	1.5	277.143	0
11980894	VRC-MFG			C72H85F3N14O24S	CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O.CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	ANNVWBAQSBWCCM-NCTFYLDKSA-N	Yes	NA	1618.553	0
11513929	1H-Benz[e]isoindole-1,3(2H)-dione			C12H7NO2	C1=CC=C2C(=C1)C=CC3=C2C(=O)NC3=O	ZWXOIMOUNGHTRA-UHFFFAOYSA-N	No	2	197.048	0
11673921	A 438079			C13H9Cl2N5	C1=CC(=C(C(=C1)Cl)Cl)C2=NN=NN2CC3=CN=CC=C3	MMPAULQSJLVKHP-UHFFFAOYSA-N	No	3	305.024	0
11609902	SCHEMBL5501635			C16H17ClFNO2	CC1=C(C=CC=C1OC)OC2=CC(=C(C=C2CNC)F)Cl	RQSGPXIMLRAOAL-UHFFFAOYSA-N	No	3.9	309.093	0
11702867	NA			C21H28N2O2	CC1=C(N=C(C(=N1)C)COC(=O)C(C)C2=CC=C(C=C2)CC(C)C)C	DDKLXJUKKXQZDK-UHFFFAOYSA-N	No	4.5	340.215	0
11626782	SCHEMBL291201			C25H26F4N2O2	CC1=NC2=C(C=C1)C(=CC=C2)NCC(CC(C)(C)C3=C4C(=CC(=C3)F)CCO4)(C(F)(F)F)O	VJGFOYBQOIPQFY-UHFFFAOYSA-N	No	6.2	462.193	0
11742816	WR-166391			C23H28Cl2N2O	C1CCNC(C1)C(C2=CC(=NC3=C(C=C(C=C23)Cl)Cl)C4CC5CCC4CC5)O	NEYGUBGVINRKQF-UHFFFAOYSA-N	No	5.8	418.158	0
11666077	Tryptophan butyl ester			C15H20N2O2	CCCCOC(=O)C(CC1=CNC2=CC=CC=C21)N	YBWXYSUDFGURNJ-ZDUSSCGKSA-N	No	2.8	260.152	0
11676207	Benzoic acid, 2-[6-(4-hydroxyphenoxy)-3-oxo-3H-xanthen-9-yl]-			C26H16O6	C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)OC5=CC=C(C=C5)O)C(=O)O	PJVNNUVJKCWFRU-UHFFFAOYSA-N	No	4	424.095	0
11976140	N-Nonylvanillamide			C17H27NO3	CCCCCCCCCNC(=O)C1=CC(=C(C=C1)O)OC	LFJIMPMPCRGDQL-UHFFFAOYSA-N	No	4.7	293.199	0
11888574	SCHEMBL468792			C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-HNEXDWKRSA-N	No	-1.7	221.09	0
11819083	sulfonylisourea			CH2N2O3S	C(=O)(N)N=S(=O)=O	YROXIXLRRCOBKF-UHFFFAOYSA-N	No	0.1	121.979	0
11614714	CHEMBL380080			C33H26O21	C1C(C(C(C(O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O	XQNFOUUSFRMWPI-SVQRTZABSA-N	No	2.1	758.097	0
11639272	SCHEMBL60517			C15H18N2O9	CC(=O)C(C1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)(C(=O)C)OC(=O)C	FCHOTAKCBSVFQN-QNWHQSFQSA-N	No	-2.4	370.101	0
11550337	2-(4-aminophenyl)-1H-indol-6-amine			C14H13N3	C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)N)N	PWVRXSQPCQPQHM-UHFFFAOYSA-N	No	2.3	223.111	0
11640186	ACH-806			C19H20F3N3O2S	CCCCCOC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CN=CC=C2)C(F)(F)F	WJSGOXONRXFGRY-UHFFFAOYSA-N	No	5.1	411.123	0
11633816	CHEMBL541025			C26H33N3O4	COC1=C(C=C(C=C1)C2=NOC(=C2)CCCCN3CCN(CC3)C4=CC=CC=C4OC)OC	GDILZWFRCXVWFM-UHFFFAOYSA-N	No	4.6	451.247	0
11952989	CHEMBL549906			C25H18N2O2	C1=CC=C2C=C(C=CC2=C1)C3=CN=C4C(=C3)C(=CN4)C5=CC=C(C=C5)CC(=O)O	SWXKLXXVFMYMDP-UHFFFAOYSA-N	No	5.3	378.137	0
11873201	UNII-MYP9048V7W			C21H31NO4	CC12CCC3C(C1CCC2O)CCC4=CC(=NOCC(=O)O)CCC34C	VDYLVWGBLQNNAW-ZKHIMWLXSA-N	No	3.5	361.225	0
11841193	CHEMBL3819527			C27H32N4O	CN1CCN(CC1)CC(=O)N2C(C3CCCC(=CC4=CC=CC=C4)C3=N2)C5=CC=CC=C5	GEMFAWUXUVGGTE-FCDQGJHFSA-N	No	4	428.258	0
11851317	ML-220			C23H14BrN3	C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2NC(=N4)C5=CNC6=C5C=C(C=C6)Br	XFVVNPCUAYGFFE-UHFFFAOYSA-N	No	5.6	411.037	0
11816656	2,6-Di(1-pyrazolyl)pyridine			C11H9N5	C1=CC(=NC(=C1)N2C=CC=N2)N3C=CC=N3	OMNFEFLKDQUMRN-UHFFFAOYSA-N	No	1.5	211.086	0
11764207	SCHEMBL639668			C49H92O6	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCC	RSDIQTNCDWUNDP-VHXPQNKSSA-N	No	19.9	776.689	0
11539381	Ppar|A agonist 2			C20H18F3N3O3S	CC1=C(C=CC(=C1)SCC2=NN(N=C2C)C3=CC=C(C=C3)C(F)(F)F)OCC(=O)O	XJHXZGHPCAKRFK-UHFFFAOYSA-N	No	5.2	437.102	0
11529622	SCHEMBL166504			C18H26O4	CCCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CCCCC	GSODDLMZIJTUCX-UHFFFAOYSA-N	No	5.8	306.183	0
11749989	1-[4-(Trifluoromethyl)phenethyl]-2-methyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline-7-ol			C20H22F3NO2	CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)C(F)(F)F)O)OC	OOYBZKGLGCHZQA-UHFFFAOYSA-N	No	4.6	365.16	0
11516136	GOSOGLIPTIN	D09625		C17H24F2N6O	C1CN(CC1(F)F)C(=O)C2CC(CN2)N3CCN(CC3)C4=NC=CC=N4	QWEWGXUTRTXFRF-KBPBESRZSA-N	No	0.6	366.198	0
11568537	SCHEMBL1601180			C22H19F2NO5S	CC1=C(C=C(C=C1)S(=O)(=O)NCCC2=CC=C(C=C2)OC3=CC(=C(C=C3)F)F)C(=O)O	QXOLAHSKFJJIBP-UHFFFAOYSA-N	No	4.5	447.095	0
11820720	CHEMBL583156			C21H17N3O	C1=CC=C(C=C1)C(=CC=NNC(=O)C2=CC=NC=C2)C3=CC=CC=C3	UDGMUISAVHFNFE-XQNSMLJCSA-N	No	4.1	327.137	0
11753914	CHEMBL336830			C27H30N4O3	C1CC2=C(NC1)N=C(C=C2)CCCC3CCN(C3=O)C(CC(=O)O)C4=CC5=CC=CC=C5N=C4	ILIAIJBQDWEDLF-DVECYGJZSA-N	No	3.5	458.232	0
11968293	AGN 192093			C21H34O5	CCCCCC(C=CC1C2CC(C1CC=CCCCCO)OC(=O)O2)O	PTIUXNGGNGQHQK-KTEVXADTSA-N	No	4.3	366.241	0
11559206	SCHEMBL372639			C19H23N3OS	CC1=CC=C(S1)C(=O)NC2C3CCN(C2CC4=CN=CC=C4)CC3	PIEZNFVNSICXLK-UHFFFAOYSA-N	No	3.2	341.156	0
11567371	GTPL5723			C19H27N3O4S	C1CC(C1)C2=NC3=C(CS(=O)(=O)C3)C(=N2)N4CCC(CC4)CCCC(=O)O	NFFANIJTECFGGM-UHFFFAOYSA-N	No	1.7	393.172	0
11579238	SCHEMBL12355088			C7H14O5	C(CC(C(CO)O)O)CC(=O)O	AKGMFVVQMGQGBO-NTSWFWBYSA-N	No	-1.5	178.084	0
11722939	SCHEMBL2066330			C21H26O2	CC1CC2=C(C=CC(=C2)O)C3C1C4CCC(C4(CC3)C)(C#C)O	HVPRKSPOMNFMTJ-XOINTXKNSA-N	No	3.9	310.193	0
11960376	NA			C9H10FN3O4	C1=CC(OC1CO)N2C=C(C(=NC2=O)NO)F	GKHGDJXKLOKNRR-CAHLUQPWSA-N	No	-1.3	243.066	0
11630691	SCHEMBL106902			C12H13N5O4	C1=COC1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	KYVNTCLYENAQSW-DEVJFJGASA-N	No	-0.8	291.097	0
11742850	SCHEMBL5631028			C19H18ClN3O4S	C1C(C(=O)N(C2=CC=CC=C21)CC(CO)O)NC(=O)C3=CC4=C(N3)SC(=C4)Cl	UICNBXVDHCBKCE-UHFFFAOYSA-N	No	2.5	419.071	0
11953322	SCHEMBL5098353			C27H31FN4O5	C1CCC(CC1)(C(=O)NC2CCN(CC2=O)C3=C(C=C(C=C3)F)N4CCCC4=O)NC(=O)C5=CC=CO5	ULIYJTSLTDONRY-UHFFFAOYSA-N	No	2.9	510.228	0
11530890	17alpha-estradiol-3-sulfate			C18H24O5S	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	QZIGLSSUDXBTLJ-SFFUCWETSA-N	No	2.1	352.134	0
11852496	SCHEMBL312818			C23H22F3NO	CC(C1=CC=CC=C1)NCC2=CC(=C(C=C2)OC)C3=CC=C(C=C3)C(F)(F)F	JRFWKLXVTAAZAB-UHFFFAOYSA-N	No	5.7	385.165	0
11546834	SCHEMBL5275900			C21H20O11	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	OMLROHMANJRCLP-QOUKUZOOSA-N	No	0.5	448.101	0
11518066	UNII-1S9W28RER4			C25H19F2NO5	C1=CC(=CC=C1CC(C(=O)O)NC(=O)OCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)F)F	IDONYPMIPXYFLY-JOCHJYFZSA-N	No	5.3	451.123	0
11600883	Pyridinium, 1-(2-aminoethyl)-			C7H11N2+	C1=CC=[N+](C=C1)CCN	LETZPVMNOGITER-UHFFFAOYSA-N	No	0	123.092	1
11577204	MRK 560			C19H17ClF5NO4S2	C1CC(CCC1NS(=O)(=O)C(F)(F)F)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl	WDZVWDXOIGQJIO-UHFFFAOYSA-N	No	4.9	517.021	0
11708045	2-oxoacetamide			C2H3NO2	C(=O)C(=O)N	AMANDCZTVNQSNB-UHFFFAOYSA-N	No	-1	73.016	0
11532289	SCHEMBL1600965			C23H23NO4S2	CCC1=CC=C(C=C1)CSC2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)C)C(=O)O	VRAPCAZHERPDQO-UHFFFAOYSA-N	No	5.1	441.107	0
11710023	SCHEMBL1082753			C21H19NO4	CC(COC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2)C(=O)O	AEFUENGBLMMZGB-UHFFFAOYSA-N	No	4	349.131	0
11646823	CTEP			C19H13ClF3N3O	CC1=C(N=C(N1C2=CC=C(C=C2)OC(F)(F)F)C)C#CC3=CC(=NC=C3)Cl	GOHCTCOGYKAJLZ-UHFFFAOYSA-N	No	5.6	391.07	0
11632731	UNII-626ZE9ZBKU			C15H17ClN4O3S2	CC1(C(=O)N(C(=S)N1CCCS(=O)(=O)N)C2=CC(=C(C=C2)C#N)Cl)C	DSIHXMZSDDJEHM-UHFFFAOYSA-N	No	1.5	400.043	0
11741361	F-15599			C19H21ClF2N4O	CC1=CN=C(N=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F	WAAXKNFGOFTGLP-UHFFFAOYSA-N	No	2.6	394.137	0
11964323	SCHEMBL2579125			C14H23N3O3S2	C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCCC(CCS)S	VDWQLXDLGJSQDR-KIYNQFGBSA-N	No	1.3	345.118	0
11957447	L(-)-Norepinephrine bitartrate			C12H17NO9	C1=CC(=C(C=C1C(CN)O)O)O.C(C(C(=O)O)O)(C(=O)O)O	WNPNNLQNNJQYFA-QRPNPIFTSA-N	Yes	NA	319.09	0
11957443	sodium taurocholate			C26H44NNaO7S	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	JAJWGJBVLPIOOH-YTSJWJHXSA-M	Yes	NA	537.274	0
11954233	41354-29-4	D02234		C42H50Cl2N2O3	CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1.CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1.O.O.O.Cl.Cl	ZEAUHIZSRUAMQG-UHFFFAOYSA-N	Yes	NA	700.32	0
11953998	Nystatin A3	C12156		C53H85NO20	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1OC3CC(C(C(O3)C)O)O)C)C)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	IKYMLQOHQLVORI-PLAPNZKPSA-N	No	-0.3	1055.566	0
11957491	CEFTRIAXONE SODIUM			C18H16N8Na2O7S3	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+].[Na+]	FDRNWTJTHBSPMW-PHCXSBOASA-L	Yes	NA	598.01	0
11970261	cyanocobalamin			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-RKLHWWGLSA-L	Yes	NA	1354.567	0
11957714	Vincristine sulfate			C46H58N4O14S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	AQTQHPDCURKLKT-DSRPYOOMSA-N	Yes	NA	922.367	0
11953897	UNII-023Z5BR09K	D00924		C36H46N16Na4O21S6	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]	KTAVBOYXMBQFGR-MAODNAKNSA-J	Yes	NA	1322.094	0
11701673	IRON SACCHARATE			C6H8FeO8	C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.[Fe+2]	CNNKZWIFDPJSNU-SBBOJQDXSA-L	Yes	NA	263.957	0
11555468	A23187			C29H37N3O6	CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC	HIYAVKIYRIFSCZ-HMOPEJGNSA-N	No	5.9	523.268	0
11722266	ergotamine tartrate			C70H76N10O16	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O	CJMJLDQKTOJACI-QNUPEQBSSA-N	Yes	NA	1312.544	0
11957468	beclomethasone			C22H29ClO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C	NBMKJKDGKREAPL-REKGUKDCSA-N	No	2.2	408.17	0
11953952	calicheamicin gamma(1)I	C11469		C55H74IN3O21S4	CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O	HXCHCVDVKSCDHU-QASIUONNSA-N	No	2	1367.274	0
11591741	Sitagliptin phosphate monohydrate	D06645		C16H20F6N5O6P	C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.O.OP(=O)(O)O	GQPYTJVDPQTBQC-KLQYNRQASA-N	Yes	NA	523.106	0
11557040	Lapatinib ditosylate hydrate	D04024		C43H44ClFN4O11S3	CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl.O	XNRVGTHNYCNCFF-UHFFFAOYSA-N	Yes	NA	942.184	0
11957587	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-ZGXOMDHGSA-N	No	4.1	874.508	0
11614496	veratridine			C36H51NO11	CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O	FVECELJHCSPHKY-WTFKENEKSA-N	No	1	673.346	0
11949689	quinine sulfate			C20H26N2O6S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O	AKYHKWQPZHDOBW-DSXUQNDKSA-N	Yes	NA	422.151	0
11957499	Calcimycin			C29H37N3O6	CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC	HIYAVKIYRIFSCZ-CYEMHPAKSA-N	No	5.9	523.268	0
11957507	2-Cyclooctyl-2-hydroxyethylamine hydrochloride			C10H22ClNO	C1CCCC(CCC1)C(CN)O.Cl	TYIRELDXFZWDBV-UHFFFAOYSA-N	Yes	NA	207.139	0
11639099	Quinidine HCl			C20H25ClN2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl	LBSFSRMTJJPTCW-VJAUXQICSA-N	Yes	NA	360.16	0
11777341	Panthoject			C9H17CaNO5+2	CC(C)(CO)C(C(=O)NCCC(=O)O)O.[Ca+2]	SXRRAEDIIGNDNU-FJXQXJEOSA-N	Yes	NA	259.073	2
11679357	CHEMBL1076241			C36H34ClFN4O7S2	CC1=CC=C(C=C1)S(=O)(=O)O.CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl	OZDXXJABMOYNGY-UHFFFAOYSA-N	Yes	NA	752.154	0
11875005	Bilobalide		HMDB0036735	C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-NRSGSQFTSA-N	No	-0.3	326.1	0
11969480	BUPRENORPHINE HYDROCHLORIDE			C29H42ClNO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.Cl	UAIXRPCCYXNJMQ-CHLZSUIASA-N	Yes	NA	503.28	0
11973122	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-ZMVGXLHTSA-N	No	-0.4	424.137	0
11957487	1-(3-Chlorophenyl)piperazine dihydrochloride			C10H15Cl3N2	C1CN(CCN1)C2=CC(=CC=C2)Cl.Cl.Cl	OSZCTRWSGNWWBL-UHFFFAOYSA-N	Yes	NA	268.03	0
11953958	Puromycin dihydrochloride	"C11618;D05655"		C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl	MKSVFGKWZLUTTO-USYAMCSGSA-N	Yes	NA	543.176	0
11948463	Rc-3095			C56H79N15O9	CC(C)CC(CNC(CC(C)C)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C4CC5=C(CN4)NC6=CC=CC=C56	IUYCRRDHLJIJBB-QAGBKCHLSA-N	No	2.2	1105.619	0
11622909	Midalcipran			C15H22N2O	CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2	GJJFMKBJSRMPLA-UHFFFAOYSA-N	No	1.4	246.173	0
11969872	NSC631570			C66H74N6O16PS+3	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C.O	FPORNMFLKJTCFO-GIBOVVLPSA-N	Yes	NA	1269.462	3
11540687	Dasatinib monohydrate	D06414		C22H28ClN7O3S	CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C.O	XHXFZZNHDVTMLI-UHFFFAOYSA-N	Yes	NA	505.166	0
11954521	UNII-SCC2RK476A			C34H36N6O6S2Sr	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Sr+2]	FEVPVZSYBDUVGY-YPPDDXJESA-N	Yes	NA	776.119	0
11870423	enoxolone			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-AOLSMHRZSA-N	No	6.4	470.34	0
11583880	UGX2V7MGMZ			C27H46O5S	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C	PIUZYOCNZPYXOA-ZHHJOTBYSA-N	No	6.4	482.307	0
11957642	S-(4-Nitrobenzyl)-6-thioinosine			C17H17N5O6S	C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]	DYCJFJRCWPVDHY-NUKIEUHSSA-N	No	1.5	419.09	0
11643449	Compound 112531			C43H55N5O7	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O	HHJUWIANJFBDHT-ZVTSDNJWSA-N	No	2.7	753.41	0
11957542	e-64			C15H27N5O5	CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O	LTLYEAJONXGNFG-WHXUTIOJSA-N	No	-0.9	357.201	0
11908605	N-Acetyl-D-mannosamine, 98%			C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-RZUNNTJFSA-N	No	-1.7	221.09	0
11956149	Cathinone hydrochloride			C9H12ClNO	CC(C(=O)C1=CC=CC=C1)N.Cl	HPZCAKYHISJOIK-FJXQXJEOSA-N	Yes	NA	185.061	0
11968014	scopolamine			C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-SFSMXDMGSA-N	No	0.9	303.147	0
11966299	Boron oxide hydroxide			B3H5O7	B(O)(O)OB(O)OB(O)O	PJVLTQOLISOGIB-UHFFFAOYSA-N	No	NA	150.031	0
11631196	UNII-6U3LPL9PRN			C9H16N4O7S	CS(=O)(=O)O.C1C(C(OC1N2C=NC(=NC2=O)N)CO)O	CLSXTOVZZQEQIL-FPKZOZHISA-N	Yes	NA	324.074	0
11957552	Fenoldopam Hydrobromide			C16H17BrClNO3	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O.Br	DSGOSRLTVBPLCU-UHFFFAOYSA-N	Yes	NA	385.008	0
11859396	strychnine			C21H23N2O2+	C1C[NH+]2CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75	QMGVPVSNSZLJIA-FVWCLLPLSA-O	No	1.9	335.176	1
11954225	12244-57-4	D00992		C4H4AuNaO4S	[H+].C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Au+]	LTEMOXGFFHXNNS-UHFFFAOYSA-L	Yes	NA	367.939	0
11869417	(-)-Asarinin			C20H18O6	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	PEYUIKBAABKQKQ-FQZPYLGXSA-N	No	2.7	354.11	0
11564649	Glufosinate-ammonium			C5H15N2O4P	CP(=O)(CCC(C(=O)O)N)O.N	ZBMRKNMTMPPMMK-UHFFFAOYSA-N	Yes	NA	198.077	0
11983193	LIAROZOLE FUMARATE	D03781		C46H38Cl2N8O12	C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4.C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	IDTXURCCJVODEQ-VQYXCCSOSA-N	Yes	NA	964.199	0
11607738	Vinorelbine tartrate			C53H66N4O20	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	CILBMBUYJCWATM-PYGJLNRPSA-N	Yes	NA	1078.427	0
11969549	T-2 TOXIN			C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-BLWIEUISSA-N	No	0.9	466.22	0
11957690	Ro 25-6981 hydrochloride			C22H30ClNO2	CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O.Cl	MKTZWXWTQQOMSH-OTCZLQCGSA-N	Yes	NA	375.197	0
11954337	5793-89-5	D03307		C6H16CaO12	C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.O.O.O.O.[Ca+2]	ZQWFSIZRQANUDA-WQMSYZFBSA-L	Yes	NA	320.027	0
11972519	NSC609699			C23H24ClN3O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)[NH+]=C5C=CC(=C(C5=C4)CN(C)C)O)O.[Cl-]	DGHHQBMTXTWTJV-BQAIUKQQSA-N	Yes	NA	457.14	0
11612445	K252a			C27H21N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O	KOZFSFOOLUUIGY-CYBHFKQVSA-N	No	2.8	467.148	0
11957572	m-Iodobenzylguanidine hemisulfate			C16H22I2N6O4S	C1=CC(=CC(=C1)I)CN=C(N)N.C1=CC(=CC(=C1)I)CN=C(N)N.OS(=O)(=O)O	XNACDNPGABUBFR-UHFFFAOYSA-N	Yes	NA	647.951	0
11957693	Skf 96365			C22H27ClN2O3	COC1=CC=C(C=C1)CCCOC2=C(C=CC(=C2)CCN3C=CN=C3)OC.Cl	KBPZBOSJIZEELA-UHFFFAOYSA-N	Yes	NA	402.171	0
11954226	Doramectin	D01129		C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-DLZZRMBFSA-N	No	4.5	898.508	0
11711114	Rilpivirine hydrochloride	D09958		C22H19ClN6	CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N.Cl	KZVVGZKAVZUACK-BJILWQEISA-N	Yes	NA	402.136	0
11569967	Cenisertib			C24H30FN7O	CC1=C(C=CC(=C1)NC2=NC=C(C(=N2)NC3C4CC(C3C(=O)N)C=C4)F)N5CCN(CC5)C	KSOVGRCOLZZTPF-QMKUDKLTSA-N	No	3.2	451.25	0
11972532	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-HMULZPFASA-N	No	2.3	248.141	0
11788398	(+)-PERILLYL ALCOHOL		"HMDB0036087;HMDB0036088"	C10H16O	CC(=C)C1CCC(=CC1)CO	NDTYTMIUWGWIMO-JTQLQIEISA-N	No	2.1	152.12	0
11693521	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-XZVSULPPSA-N	No	4.2	811.473	0
11870577	20350-15-6			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-WRWFRODYSA-N	No	2	280.167	0
11979961	Intertocin			C92H130N28O24S4	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N.C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	JLTCWSBVQSZVLT-CDIPANDDSA-N	Yes	NA	2138.87	0
11566989	UNII-937TSH5BGH			C20H25NO2S2	CC(CNC1COC2=CC=CC=C2SC1)CSC3=CC=CC=C3OC	HZQHAAFWVRDHMZ-JKSUJKDBSA-N	No	4.8	375.133	0
11694445	8-epi-Xanthatin			C15H18O3	CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2	RBRPTFMVULVGIC-MDKNCZOUSA-N	No	2.1	246.126	0
11883891	alpha-D-galacturonate			C6H9O7-	C1(C(C(OC(C1O)O)C(=O)[O-])O)O	AEMOLEFTQBMNLQ-BKBMJHBISA-M	No	-1.7	193.035	-1
11957372	Ferrocyanic acid			C6FeN6	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+6]	VRWKTAYJTKRVCU-UHFFFAOYSA-N	Yes	NA	211.953	0
11954221	UNII-QK4DYS664X	D00324		C48H64F2O13	CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C.CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C.O	MIXMJCQRHVAJIO-TZHJZOAOSA-N	Yes	NA	886.431	0
11613161	CHEMBL504404			C28H30O9	CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	HVTFEHJSUSPQBK-DNJDGUCCSA-N	No	0.8	510.189	0
11599836	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-JDDSCDDDSA-N	No	7.3	628.304	0
11686894	UNII-R6464792NG			C95H151N11O59S8	CC1=CC(=C(C(=C1S(=O)(=O)NC(CC(=O)NCCCC(=O)NC(CCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)C(=O)NCCOCCOCCOCCOC4C(OC(C(C4OC)OC)OC5C(C(C(OC5C(=O)O)OC6C(OC(C(C6OS(=O)(=O)O)OS(=O)(=O)O)OC7C(C(C(OC7C(=O)O)OC8C(OC(C(C8OC)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)C(=O)NC(CC9=CC=C(C=C9)C(=N)N)C(=O)N1CCCCC1)C)C)OC	QIBHGITUGYXJDF-UDLCEBFESA-N	No	-7.5	2646.695	0
11954371	Peramivir trihydrate	D03829		C15H34N4O7	CCC(CC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=O)C.O.O.O	RFUCJKFZFXNIGB-ZBBHRWOZSA-N	Yes	NA	382.243	0
11571336	Mangafodipir trisodium			C22H27MnN4Na3O14P2	CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)([O-])[O-])C)O)CC(=O)[O-])CC(=O)[O-])COP(=O)(O)[O-].[Na+].[Na+].[Na+].[Mn+2]	BENFPBJLMUIGGD-UHFFFAOYSA-I	Yes	NA	757.007	0
11570269	Carubicin HCl	D03414		C26H28ClNO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(=O)C)O)N)O.Cl	WYVYEIZFAUXWKW-SHUUXQFMSA-N	Yes	NA	549.14	0
11954008	cefpirome sulfate	D01401		C22H24N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-].OS(=O)(=O)O	RKTNPKZEPLCLSF-QHBKFCFHSA-N	Yes	NA	612.077	0
11988366	CGP-56697			C46H58Cl3NO6	CCCCN(CCCC)CC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O.CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	ZVAQGQOEHFIYMQ-UGOKYLLISA-N	Yes	NA	825.333	0
11685945	retaspimycin hydrochloride	D09376		C31H46ClN3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)C)OC)OC(=O)N)C)C)O)OC.Cl	OIRUWDYJGMHDHJ-AFXVCOSJSA-N	Yes	NA	623.297	0
11944602	Picroside II			C23H28O13	COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O	AKNILCMFRRDTEY-NUGKWEEESA-N	No	-1.4	512.153	0
11616111	UNII-G1TI012DLT			C9H11ClN2O4S	C1C(OC2=C(O1)C=C(C=C2)Cl)CNS(=O)(=O)N	KXSAIQPPGSSNKX-ZETCQYMHSA-N	No	0.8	278.013	0
11953808	okadaic acid	C01945		C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-AAWJMCDUSA-N	No	3.4	804.466	0
11607299	Granotapide			C39H37F3N2O8	CCOC(=O)C(COC(=O)CC1=CC(=C(C=C1)NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)C(=O)N(C)C)(C4=CC=CC=C4)C(=O)OCC	FPUQGCOBYOXAED-UHFFFAOYSA-N	No	7.2	718.25	0
11957548	Efaroxan hydrochloride			C13H17ClN2O	CCC1(CC2=CC=CC=C2O1)C3=NCCN3.Cl	DWOIUCRHVWIHAH-UHFFFAOYSA-N	Yes	NA	252.103	0
11655595	cefdinir			C14H13N5O5S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	RTXOFQZKPXMALH-CYUBBOFGSA-N	No	0	395.036	0
11626384	Nebivolol hydrochloride	D06622		C22H26ClF2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl	JWEXHQAEWHKGCW-BIISKSHESA-N	Yes	NA	441.152	0
11598011	11-Keto-beta-boswellic acid			C30H46O4	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	YIMHGPSYDOGBPI-LDYRFJLCSA-N	No	7.2	470.34	0
11865426	EMETINE			C29H42N2O4+2	CCC1C[NH+]2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CC[NH2+]4)OC)OC)OC)OC	AUVVAXYIELKVAI-CKBKHPSWSA-P	No	4.7	482.314	2
11711522	OLODATEROL HYDROCHLORIDE	D10020		C21H27ClN2O5	CC(C)(CC1=CC=C(C=C1)OC)NCC(C2=CC(=CC3=C2OCC(=O)N3)O)O.Cl	KCEHVJZZIGJAAW-FERBBOLQSA-N	Yes	NA	422.161	0
11957498	N6-Cyclopentyladenosine			C15H21N5O4	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SQMWSBKSHWARHU-WABSSEDKSA-N	No	0.9	335.159	0
11957470	BU224 hydrochloride			C12H12ClN3	C1CN=C(N1)C2=NC3=CC=CC=C3C=C2.Cl	DDFHQXAQWZWRSQ-UHFFFAOYSA-N	Yes	NA	233.072	0
11658655	AMITIFADINE	D10088		C11H11Cl2N	C1C2C1(CNC2)C3=CC(=C(C=C3)Cl)Cl	BSMNRYCSBFHEMQ-KCJUWKMLSA-N	No	3	227.027	0
11957488	5'-(N-Cyclopropyl)carboxamidoadenosine			C13H16N6O4	C1CC1NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	MYNRELUCFAQMFC-SEZSJBNJSA-N	No	-0.5	320.123	0
11954279	POBILUKAST EDAMINE	D02848		C28H44N2O6S	C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2C(C(C(=O)O)O)SCCC(=O)O.C(CN)N.O	DIUCVZXIHDZZBV-LBDKHHEASA-N	Yes	NA	536.292	0
11686295	Casopitant mesylate	D06574		C31H39F7N4O5S	CC1=C(C=CC(=C1)F)C2CC(CCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C(=O)C.CS(=O)(=O)O	YRFKYVWDPCOSTE-REWBLLDVSA-N	Yes	NA	712.253	0
11969879	Cholesterol phosphate			C27H47O4P	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)O)C)C	AVTXVDFKYBVTKR-FXSLSZKUSA-N	No	7.4	466.321	0
11739525	UNII-70SQZ3QY6L			C20H20N4O2	CN1CCN(CC1)CC2=CC3=C(C=C2)OC4=CC=CC5=C4C3=NNC5=O	DZRLVSOGARUEGQ-UHFFFAOYSA-N	No	1.9	348.159	0
11714580	PF-03715455			C35H34ClN7O3S2	CC(C)(C)C1=NN(C(=C1)NC(=O)NCC2=CC=CC=C2SC3=CN4C(=NN=C4C5=CC=CC=C5SCCO)C=C3)C6=CC(=C(C=C6)O)Cl	VGEXRDWWPSGZDH-UHFFFAOYSA-N	No	7.5	699.185	0
11846226	UNII-2847IF81RI			C34H67O10P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCC	BPHQZTVXXXJVHI-IADGFXSZSA-N	No	10	666.447	0
11521428	senkyunolide I			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-JXQVETIVSA-N	No	0.5	224.105	0
11534823	Saredutant succinate			C35H41Cl2N3O6	CC(=O)NC1(CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4.C(CC(=O)O)C(=O)O	RCPXXEKUUCEFEI-UFTMZEDQSA-N	Yes	NA	669.237	0
11972490	RUBRATOXIN B			C26H30O11	CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3=O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O	ZJTBTDVZNGBSNG-WURQEVEGSA-N	No	2	518.179	0
11953651	Mdl 100907			C22H28FNO3	COC1=CC=CC(=C1OC)C(C2CCN(CC2)CCC3=CC=C(C=C3)F)O	HXTGXYRHXAGCFP-NRFANRHFSA-N	No	3.9	373.205	0
11957582	CHEMBL340800			C8H17N3O2	CC(=NCCCCC(C(=O)O)N)N	ONYFNWIHJBLQKE-SSDOTTSWSA-N	No	-3.1	187.132	0
11628205	Ro 31-8220 mesylate			C26H27N5O5S2	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N.CS(=O)(=O)O	SAWVGDJBSPLRRB-UHFFFAOYSA-N	Yes	NA	553.145	0
11504967	UNII-K7UMH49J6Q			C28H39Cl3N4O	C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=C3C=C(C=C5)Cl)C(=O)N.Cl.Cl	UUTRFZNTTSPNOY-UHFFFAOYSA-N	Yes	NA	552.219	0
11670360	PF03084014			C27H41F2N5O	CCCC(C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)NC2CCC3=CC(=CC(=C3C2)F)F	VFCRKLWBYMDAED-UHFFFAOYSA-N	No	4.8	489.328	0
11828024	Pyripyropene A			C31H37NO10	CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C	PMMQOFWSZRQWEV-RVTXXDJVSA-N	No	2.5	583.242	0
11954316	Bromfenac Sodium Sesquihydrate	D03163		C30H28Br2N2Na2O9	C1=CC(=C(C(=C1)CC(=O)[O-])N)C(=O)C2=CC=C(C=C2)Br.C1=CC(=C(C(=C1)CC(=O)[O-])N)C(=O)C2=CC=C(C=C2)Br.O.O.O.[Na+].[Na+]	PPOSVVJOVKVBPW-UHFFFAOYSA-L	Yes	NA	765.994	0
11648954	AZD0837			C22H23ClF2N4O5	CON=C(C1=CC=C(C=C1)CNC(=O)C2CCN2C(=O)C(C3=CC(=CC(=C3)Cl)OC(F)F)O)N	XSNMGLZVFNDDPW-ZWKOTPCHSA-N	No	2.8	496.133	0
11680542	410074-74-7	D10089		C11H12Cl3N	C1C2C1(CNC2)C3=CC(=C(C=C3)Cl)Cl.Cl	KAGBHVBIOJBGBD-NINOIYOQSA-N	Yes	NA	263.004	0
11614934	Metaflumizone			C24H16F6N4O2	C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N	MIFOMMKAVSCNKQ-QNKGDIEWSA-N	No	6.2	506.118	0
11608649	SJ5SOM5MPY			C7H11N3O6S	C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N	NDCUAPJVLWFHHB-CRCLSJGQSA-N	No	-1.8	265.037	0
11981159	Tabimorelin hemifumarate			C68H84N8O10	CC(C)(CC=CC(=O)N(C)C(CC1=CC2=CC=CC=C2C=C1)C(=O)N(C)C(CC3=CC=CC=C3)C(=O)NC)N.CC(C)(CC=CC(=O)N(C)C(CC1=CC2=CC=CC=C2C=C1)C(=O)N(C)C(CC3=CC=CC=C3)C(=O)NC)N.C(=CC(=O)O)C(=O)O	YQDJPWXYLLPOPW-LWTUVRFUSA-N	Yes	NA	1172.631	0
11957666	2-Phenylaminoadenosine			C16H18N6O4	C1=CC=C(C=C1)NC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	SCNILGOVBBRMBK-WABSSEDKSA-N	No	0.8	358.139	0
11957579	ifenprodil tartrate			C46H60N2O10	CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3.CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O	DMPRDSPPYMZQBT-UHFFFAOYSA-N	Yes	NA	800.425	0
11988304	UNII-48BVK2JYXI			C30H39Cl2F2N3O2	CC(C1=C(C=CC(=C1)Cl)C2CCN(CC2)C(=O)C3CN(CC3C4=C(C=C(C=C4)F)F)C(C)(C)C)NC(=O)C.Cl	QHNGEEDIQYEUBW-PVKSDRBJSA-N	Yes	NA	581.239	0
11948288	UNII-7805S5HIHX			C20H28N4O2	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5	PJBFVWGQFLYWCB-QUYAXPHCSA-N	No	4.9	356.221	0
11646777	LY2334737			C17H25F2N3O5	CCCC(CCC)C(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)(F)F	MEOYFIHNRBNEPI-UXIGCNINSA-N	No	1.7	389.176	0
11782734	14,15-DHET			C20H34O4	CCCCCC(C(CC=CCC=CCC=CCCCC(=O)O)O)O	SYAWGTIVOGUZMM-KZTFMOQPSA-N	No	4.3	338.246	0
11957535	125941-87-9			C17H19Cl2NO	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl.Cl	OYCAEWMSOPMASE-XFULWGLBSA-N	Yes	NA	323.084	0
11625778	UNII-Q56UE7E40Y			C22H27N3O5	COC(=O)N1CC2(CC2)CC(C1C(=O)N3CCC(=CC3)C4=CC=CC=C4)C(=O)NO	CKZHFOKQZRZCPF-ROUUACIJSA-N	No	1.1	413.195	0
11954251	Encephabol	D02536		C16H24Cl2N2O5S2	CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C.O.Cl.Cl	VFEKMAOUJHONFD-UHFFFAOYSA-N	Yes	NA	458.05	0
11954171	Asiaticoside	"C15428;D07576"		C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-FGWHUCSPSA-N	No	0.1	958.514	0
11687657	Calcium hexanoate			C12H22CaO4	CCCCCC(=O)[O-].CCCCCC(=O)[O-].[Ca+2]	BSJIICUVGMPYSD-UHFFFAOYSA-L	Yes	NA	270.114	0
11810555	Cu(OTf)2			C2H2CuF6O6S2	C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O.[Cu]	HWUPLUNLNUHIQZ-UHFFFAOYSA-N	Yes	NA	362.849	0
11872970	7698-93-3			C22H28O5	CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O	YJPIDPAGJSWWBE-PQTWGXLHSA-N	No	4	372.194	0
11528249	ISATX247			C63H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC=C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	BICRTLVBTLFLRD-JDCIFRKPSA-N	No	7.9	1213.841	0
11957585	L-368,899			C26H42N4O5S2	CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)CC34CCC(C3(C)C)CC4NC(=O)C(CCS(=O)(=O)C)N	MWIASLNTAGRGGA-OTALZHNTSA-N	No	2.1	554.26	0
11723200	Avenanthramide C		HMDB0038576	C16H13NO6	C1=CC(=C(C=C1C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)O)O	IDUUXROOZBOOPH-QHHAFSJGSA-N	No	2.1	315.074	0
11954319	Butriptyline hydrochloride	D03199		C21H28ClN	CC(CC1C2=CC=CC=C2CCC3=CC=CC=C13)CN(C)C.Cl	MCWAFEJHLHEFOD-UHFFFAOYSA-N	Yes	NA	329.191	0
11553430	HU 308			C27H42O3	CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)C2C=C(C3CC2C3(C)C)CO)OC	CFMRIVODIXTERW-BDTNDASRSA-N	No	7.4	414.313	0
11877466	Taraxerone			C30H48O	CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C	DBCAVZSSFGIHQZ-IBNFAKHRSA-N	No	9	424.371	0
11536759	N-Acetylgalactosamine 4-sulfate	C16265		C8H15NO9S	CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O	WHCJUIFHMJFEFZ-IYWGXSQHSA-N	No	-3.5	301.047	0
11981008	Manumycin A			C31H38N2O7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O	TWWQHCKLTXDWBD-DGQORARFSA-N	No	4.1	550.268	0
11954009	Cefmenoxime HCl	D01739		C32H35ClN18O10S6	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl	MPTNDTIREFCQLK-UNVJPQNDSA-N	Yes	NA	1058.08	0
11968006	Benzoxazolium, 3-heptyl-2-(3-(3-heptyl-2(3H)-benzoxazolylidene)-1-propenyl)-			C31H41N2O2+	CCCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCCC	HLNIQNWYAZOTRE-UHFFFAOYSA-N	No	10.2	473.317	1
11957445	68781-13-5			C4H8ClNO2	C1CC1(C(=O)O)N.Cl	WTZRHZRMLYNBRM-UHFFFAOYSA-N	Yes	NA	137.024	0
11552052	GKTFVQJG0S			C18H23ClN2O3	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=C3C=CC=C4OC.Cl	KNEAACANZQSHQI-KOQCZNHOSA-N	Yes	NA	350.14	0
11586912	magnesium levulinate			C10H14MgO6	CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].[Mg+2]	RECCGACJWKEPOU-UHFFFAOYSA-L	Yes	NA	254.064	0
11815882	endo-Dicyclopentadiene			C10H12	C1C=CC2C1C3CC2C=C3	HECLRDQVFMWTQS-RGOKHQFPSA-N	No	2.5	132.094	0
11957540	39959-66-5			C8H10Cl3N	CC(C1=C(C(=CC=C1)Cl)Cl)N.Cl	FQTXPVLCCDQRHY-UHFFFAOYSA-N	Yes	NA	224.988	0
11602375	(-)-dihydroguaiaretic acid			C20H26O4	CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C=C2)O)OC	ADFOLUXMYYCTRR-ZIAGYGMSSA-N	No	5	330.183	0
11953926	Echitamine	C09152		C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-OBYWIAIFSA-N	No	0.7	385.213	1
11535932	UNII-0W1BY8O77G			C6H7ClO7	C(C(=O)O)C(C(C(=O)O)Cl)(C(=O)O)O	PLYZXLXZNMQAAU-UHFFFAOYSA-N	No	-1.3	225.988	0
11954368	UNII-VJ9868NW5X	D03787		C14H18ClF2N3OS	C1CC2=C(C=C(C=C2CC1N3C(=CNC3=S)CN)F)F.O.Cl	AILBEJJAAWNNIR-XRIOVQLTSA-N	Yes	NA	349.083	0
11947793	Lolitrem B	C20551		C42H55NO7	CC(=CC1OC2C(C(O1)(C)C)OC3CCC4(C5(C(CCC4(C36C2O6)O)CC7=C5NC8=C7C9=C(C=C8)C(=O)C1C(C9)C(OC1(C)C)(C)C)C)C)C	HGBZMCXKHKZYBF-WZGHVFPCSA-N	No	5.8	685.398	0
11662986	UNII-IUB3L95RAQ			C27H45NO6	CC(CCC(=O)N(C)CC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	DRRMEMPJCIGHMB-ZNLOGFMMSA-N	No	3.1	479.325	0
11503972	dolasetron			C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	UKTAZPQNNNJVKR-QPPOZKHWSA-N	No	3.4	324.147	0
11694078	p-boronophenylalaninol			C9H14BNO3	B(C1=CC=C(C=C1)CC(CO)N)(O)O	PXLCSHVXTZAPBB-VIFPVBQESA-N	No	NA	195.107	0
11784504	648903-57-5			C20H20Cl2N6O3	COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC.Cl.Cl	SPMFEULFGGPQLN-UHFFFAOYSA-N	Yes	NA	462.097	0
11708049	cyclopropylamine hydrochloride			C3H8ClN	C1CC1N.Cl	SIIJRCRHAIMFNT-UHFFFAOYSA-N	Yes	NA	93.035	0
11604449	CHEMBL472757			C19H26Cl2N2O3S	CCS(=O)(=O)N1CCC(CC1)(CC2CC2)CNC(=O)C3=C(C=C(C=C3)Cl)Cl	VUDLFYRSWDHZSU-UHFFFAOYSA-N	No	4.2	432.104	0
11982272	Silydianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-JSGXPVSSSA-N	No	0.8	482.121	0
11954372	Diphenidol pamoate	D03859		C65H70N2O8	C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O.C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	VKPDUGDKKSRHPC-UHFFFAOYSA-N	Yes	NA	1006.513	0
11672491	Pimavanserin tartrate	D08969		C54H74F2N6O10	CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C.CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C.C(C(C(=O)O)O)(C(=O)O)O	RGSULKHNAKTFIZ-CEAXSRTFSA-N	Yes	NA	1004.543	0
11580753	Momilactone B			C20H26O4	CC1(CCC2C(=CC3C4C25CCC(C4(C(=O)O3)C)(OC5)O)C1)C=C	SONPFFIKLYCKOY-YCLZOZFNSA-N	No	2.6	330.183	0
11630045	CHEMBL2021361			C10H17NOS	CC1OC2(CN3CCC2CC3)CS1	WUTYZMFRCNBCHQ-PEHGTWAWSA-N	No	1.5	199.103	0
11980087	Orbofiban acetate hydrate	D05267		C76H110N20O25	CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O	SVMJTTTTYFMATC-QSGPNNMYSA-N	Yes	NA	1702.795	0
11969787	Aconine			C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-RCUWVASCSA-N	No	-2.5	499.278	0
11979781	MS 209			C72H74N6O18	C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5.C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	ZGMJYTYLTJFNCS-VQYXCCSOSA-N	Yes	NA	1310.506	0
11957513	DIHYDROOUABAIN			C29H46O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O	ZTFGOPUOTATSAL-CLJOFRSKSA-N	No	-1.2	586.299	0
11957536	Dipropyldopamine hydrobromide			C14H24BrNO2	CCCN(CCC)CCC1=CC(=C(C=C1)O)O.Br	QAXMCYJNFHCJFB-UHFFFAOYSA-N	Yes	NA	317.099	0
11961867	Digitoxigenin monodigitoxoside			C29H44O7	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O	NQOMDNMTNVQXRR-WQLPVBBFSA-N	No	2.5	504.309	0
11998611	CHEMBL471897			C28H32ClO5P	CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCP3(=O)OCCC(O3)C4=CC(=CC=C4)Cl	LGGPZDRLTDGYSQ-GYKKGXIBSA-N	No	6.9	514.168	0
11969972	Verproside			C22H26O13	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O	DBUOUVZMYWYRRI-QCOCFSRUSA-N	No	-1.7	498.137	0
11730919	Physalin B			C28H30O9	CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	HVTFEHJSUSPQBK-IIOAQAAUSA-N	No	0.8	510.189	0
11957477	Chloroethylclonidine dihydrochloride			C13H19Cl5N4	CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl.Cl.Cl	CZSAXNDACBPMAB-UHFFFAOYSA-N	Yes	NA	408.002	0
11968841	4-(beta-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde			C16H26O7	CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=O	WMHJCSAICLADIN-UPRNZLQGSA-N	No	-0.5	330.168	0
11947677	61848-66-6			C6H12Cl2N2Pt	C1CCC(C(C1)[NH-])[NH-].Cl[Pt+2]Cl	UUERTZXRKZEANK-UHFFFAOYSA-L	Yes	NA	377.003	0
11957705	SDZ 205-557 hydrochloride			C14H22Cl2N2O3	CCN(CC)CCOC(=O)C1=CC(=C(C=C1OC)N)Cl.Cl	JOWUQCJWCRNVMQ-UHFFFAOYSA-N	Yes	NA	336.101	0
11954258	Thiethylperazine malate	D02610		C30H41N3O10S2	CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C.C(C(C(=O)O)O)C(=O)O.C(C(C(=O)O)O)C(=O)O	GTHHLZDYRHLACN-UHFFFAOYSA-N	Yes	NA	667.223	0
11638255	Verubulin hydrochloride	D10030		C17H18ClN3O	CC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC.Cl	VYUWDIKZJLOZJL-UHFFFAOYSA-N	Yes	NA	315.114	0
11955398	Zinc carbonate, basic			C2H6O12Zn5	C(=O)([O-])[O-].C(=O)([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Zn+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]	UOURRHZRLGCVDA-UHFFFAOYSA-D	Yes	NA	547.624	0
11501988	N1,N11-Diethylnorspermine tetrahydrochloride			C13H36Cl4N4	CCNCCCNCCCNCCCNCC.Cl.Cl.Cl.Cl	LAWBSOKBIROCQP-UHFFFAOYSA-N	Yes	NA	390.166	0
11957565	NOHA			C8H18N4O5	CC(=O)O.C(CC(C(=O)O)N)CN=C(N)NO	VYMCYRPQICLHKC-WCCKRBBISA-N	Yes	NA	250.128	0
11593175	CHLOROPHYLL B			C55H70MgN4O6	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]	NSMUHPMZFPKNMZ-VBYMZDBQSA-M	Yes	NA	906.515	0
11757734	Furazlocillin			C25H26N6O8S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)N4CCN(C4=O)N=CC5=CC=CO5)C(=O)O)C	YSUBQYRZZFVMTL-WJHLHFHOSA-N	No	0.9	570.153	0
11583623	dehydrotylophorine			C24H24NO4+	COC1=C(C=C2C(=C1)C3=CC4=[N+](CCC4)C=C3C5=CC(=C(C=C25)OC)OC)OC	LJKFGEXLZSHJSE-UHFFFAOYSA-N	No	4.2	390.171	1
11954363	UNII-VL5IZU8PF8	D03728		C26H36N6O7S	C1CC(CN(C1)C(=N)N)CNC(=O)CC(C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3.O	TYAMPCPJIDBUQW-ZLLYMXMVSA-N	Yes	NA	576.237	0
11969527	UNII-76712031PG			ClCu2H3O3	[OH-].[OH-].[OH-].[Cl-].[Cu+2].[Cu+2]	SKQUUKNCBWILCD-UHFFFAOYSA-J	Yes	NA	211.836	0
11957463	AB-MECA			C18H21N7O4	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC=C(C=C4)N)O)O	LDYMCRRFCMRFKB-FEWYLQRLSA-N	No	-0.4	399.166	0
11505444	UNII-ZH5SMU97AJ			C34H39N3O6S	CC(C)(CC1=CC=CC(=C1)CC(=O)NCC2=CC=CC(=C2)C3=CC=C(C=C3)O)NCC(C4=CC(=C(C=C4)O)NS(=O)(=O)C)O	YPHDIMUXXABSSO-YTTGMZPUSA-N	No	3.8	617.256	0
11954350	Ciladopa HCl	D03494		C21H27ClN2O4	COC1=C(C=C(C=C1)C(CN2CCN(CC2)C3=CC=CC=CC3=O)O)OC.Cl	UIOUCVPFPQUSAS-FSRHSHDFSA-N	Yes	NA	406.166	0
11902914	34367-55-0			C17H24N6O4	CN1C=C(N=C1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CCC(=O)N3	SFHRGIWZPBPAKE-AVGNSLFASA-N	No	-2.2	376.186	0
11954299	UNII-ISB31HSB8H	D03041		C13H12BrN4NaO5	C1C(=O)[N-]C(=O)N1N=CC2=NC=C(O2)C3=CC=C(C=C3)Br.O.O.[Na+]	WONASCBDLCRVNQ-CETSFZMCSA-M	Yes	NA	405.989	0
11777299	Xibornol			C18H26O	CC1=C(C=C(C(=C1)C2CC3CCC2(C3(C)C)C)O)C	RNRHMQWZFJXKLZ-UHFFFAOYSA-N	No	5.6	258.198	0
11954345	UNII-ST0WR0R5X1	D03425		C20H25N5O13S2	C1C=C(N2C(S1)C(C2=O)NC(=O)C(=NOC(C3=CC(=C(C=C3)O)O)C(=O)O)C4=CSC(=N4)N)C(=O)O.O.O.O.O	HYKRFONDLKBUTH-XKULUCSCSA-N	Yes	NA	607.089	0
11957580	1-(5-Isoquinolinylsulfonyl)-3-methylpiperazine dihydrochloride			C14H19Cl2N3O2S	CC1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl.Cl	YHYNDFTUZMEYNX-UHFFFAOYSA-N	Yes	NA	363.058	0
11564684	UNII-9H2C60Y82I			C9H13NO2	CN1C2CCC1C(=CC2)C(=O)O	HZGRVVUQEIBCMS-HTRCEHHLSA-N	No	-1.5	167.095	0
11953805	Vindoline	C01626		C25H32N2O6	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-MXXIQHGTSA-N	No	1.3	456.226	0
11550001	Ginsenoside Rg5			C42H70O12	CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C	NJUXRKMKOFXMRX-RNCAKNGISA-N	No	5.4	766.487	0
11540104	ER-28448			C16H24NNa3O7P2	CC(=CCN(C)CCCC(P(=O)(O)[O-])P(=O)([O-])[O-])C1=CC=CC=C1OC.[Na+].[Na+].[Na+]	YKEAEDGVRCPJCM-SAOBJNJYSA-K	Yes	NA	473.072	0
11614352	CHEMBL1951914			C31H43F2N3O5S2	CCN(C1CCN(CC1)CCC(C2CCN(CC2)S(=O)(=O)C)C3=CC(=CC(=C3)F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C	QOSMEMHKXNNIGG-SSEXGKCCSA-N	No	3.9	639.261	0
11970055	Cosalane			C45H60Cl2O6	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C	VOJOOGPALCATLT-WOMDUAFOSA-N	No	16.5	766.377	0
11782294	Difructose anhydride I	C04333		C12H20O10	C1C2(C(C(C(O2)CO)O)O)OCC3(O1)C(C(C(O3)CO)O)O	DKOQIDXJOZQKIG-IYDDCBTQSA-N	No	-3.7	324.106	0
11966121	phytanoyl-CoA			C41H74N7O17P3S	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	NRJQGHHZMSOUEN-ZJGVPSKGSA-N	No	2.9	1061.407	0
11617572	13558-31-1			C20H15ClN2O3	C1=CC=C(C(=C1)C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N)C(=O)O.Cl	JNGRENQDBKMCCR-UHFFFAOYSA-N	Yes	NA	366.077	0
11814706	UNII-22AY1D3UAX			C40H48N6O10	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C	TWOWSRSKGJSZHZ-YXJYTWHVSA-N	No	1.9	772.343	0
11970023	ACLACINOMYCIN HYDROCHLORIDE			C42H54ClNO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O.Cl	KUSMIBXCRZTVML-GCYJRYRVSA-N	Yes	NA	847.318	0
11527330	Apilimod mesylate	D06556		C25H34N6O8S2	CC1=CC=CC(=C1)C=NNC2=NC(=NC(=C2)N3CCOCC3)OCCC4=CC=CC=N4.CS(=O)(=O)O.CS(=O)(=O)O	GAJWNIKZLYZYSY-OKUPSQOASA-N	Yes	NA	610.188	0
11754711	Z-Leu-Leu-Nle-CHO			C26H41N3O5	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	RNPDUXVFGTULLP-VABKMULXSA-N	No	4.9	475.305	0
11968030	Methylamphotericin B			C48H75NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)N)O	UAZIZEMIKKIBCA-TYVGYKFWSA-N	No	2.6	937.503	0
2955	dapsone	"C07666;D00592"	HMDB0014395	C12H12N2O2S	C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N	MQJKPEGWNLWLTK-UHFFFAOYSA-N	No	1	248.062	0
114810	Monobromobimane			C10H11BrN2O2	CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C	AHEWZZJEDQVLOP-UHFFFAOYSA-N	No	1.4	270	0
65387	Dapsone hydroxylamine		HMDB0060984	C12H12N2O3S	C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NO	IYDSJDWESCGRKW-UHFFFAOYSA-N	No	0.9	264.057	0
3963	loviride	D04786		C17H16Cl2N2O2	CC1=CC(=C(C=C1)C(=O)C)NC(C2=C(C=CC=C2Cl)Cl)C(=O)N	CJPLEFFCVDQQFZ-UHFFFAOYSA-N	No	4.4	350.059	0
160352	"LAMIVUDINE; ZIDOVUDINE"			C18H24N8O7S	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].C1C(OC(S1)CO)N2C=CC(=NC2=O)N	LHCOVOKZWQYODM-CPEOKENHSA-N	Yes	NA	496.149	0
68602	Medetomidine	D08165		C13H16N2	CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C	CUHVIMMYOGQXCV-UHFFFAOYSA-N	No	3.1	200.131	0
71310	Atipamezole	D03002		C14H16N2	CCC1(CC2=CC=CC=C2C1)C3=CN=CN3	HSWPZIDYAHLZDD-UHFFFAOYSA-N	No	3	212.131	0
33255	cefazolin	"C06880;D02299"	HMDB0015422	C14H14N8O4S3	CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O	MLYYVTUWGNIJIB-BXKDBHETSA-N	No	-0.4	454.03	0
2354	DIMINAZENE	C18388		C14H15N7	C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N	XNYZHCFCZNMTFY-UHFFFAOYSA-N	No	1.9	281.139	0
38081	FLUNIXIN	D04215		C14H11F3N2O2	CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F	NOOCSNJCXJYGPE-UHFFFAOYSA-N	No	4.1	296.077	0
39212	FLUNIXIN MEGLUMINE	D04216		C21H28F3N3O7	CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNCC(C(C(C(CO)O)O)O)O	MGCCHNLNRBULBU-WZTVWXICSA-N	Yes	NA	491.188	0
4781	phenylbutazone	"C07440;D00510"	HMDB0014950	C19H20N2O2	CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3	VYMDGNCVAMGZFE-UHFFFAOYSA-N	No	3.2	308.152	0
6918119	DOLASETRON MESYLATE			C20H26N2O7S	CS(=O)(=O)O.C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54.O	QTFFGPOXNNGTGZ-RCSCTSIBSA-N	Yes	NA	438.146	0
52950077	Hydrodolasetron			C19H22N2O3	C1C2CC3CC(CC1N3CC2O)OC(=O)C4=CNC5=CC=CC=C54	MLWGAEVSWJXOQJ-NRVGHSGUSA-N	No	3.2	326.163	0
656665	tropisetron	"C13666;D02130"		C17H20N2O2	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43	ZNRGQMMCGHDTEI-FUNVUKJBSA-N	No	3.8	284.152	0
47531	Avermectin			C48H72O14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	RRZXIRBKKLTSOM-VRFQAOMKSA-N	No	3.8	872.492	0
71113	Valpromide	D02766		C8H17NO	CCCC(CCC)C(=O)N	OMOMUFTZPTXCHP-UHFFFAOYSA-N	No	2.1	143.131	0
20140	VALNOCTAMIDE	D02717		C8H17NO	CCC(C)C(CC)C(=O)N	QRCJOCOSPZMDJY-UHFFFAOYSA-N	No	1.9	143.131	0
54369	Piritrexim			C17H19N5O2	CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)OC)OC)N)N	VJXSSYDSOJBUAV-UHFFFAOYSA-N	No	2.1	325.154	0
11257	Monoacetyldapsone			C14H14N2O3S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N	WDOCBIHNYYQINH-UHFFFAOYSA-N	No	0.9	290.073	0
64953	Glucantime			C7H18NO8Sb	CNCC(C(C(C(CO)O)O)O)O.O[Sb](=O)=O	XOGYVDXPYVPAAQ-SESJOKTNSA-M	Yes	NA	365.007	0
14284	4-Dimethylaminopyridine			C7H10N2	CN(C)C1=CC=NC=C1	VHYFNPMBLIVWCW-UHFFFAOYSA-N	No	1.3	122.084	0
23992	Ytterbium			Yb	[Yb]	NAWDYIZEMPQZHO-UHFFFAOYSA-N	No	NA	173.939	0
9820838	NORGESTOMET	D05210		C23H32O4	CC1CC2(C(CCC2(C(=O)C)OC(=O)C)C3C1C4CCC(=O)C=C4CC3)C	IWSXBCZCPVUWHT-VIFKTUCRSA-N	No	3.1	372.23	0
3009	EFLORNITHINE	"C07997;D07883"		C6H12F2N2O2	C(CC(C(F)F)(C(=O)O)N)CN	VLCYCQAOQCDTCN-UHFFFAOYSA-N	No	-2.9	182.087	0
23670522	Sodium glycocholate			C26H42NNaO6	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	OABYVIYXWMZFFJ-ZUHYDKSRSA-M	Yes	NA	487.291	0
4457968	Sodium decanoate			C10H19NaO2	CCCCCCCCCC(=O)[O-].[Na+]	FIWQZURFGYXCEO-UHFFFAOYSA-M	Yes	NA	194.128	0
4678093	caprate			C10H19O2-	CCCCCCCCCC(=O)[O-]	GHVNFZFCNZKVNT-UHFFFAOYSA-M	No	4.7	171.139	-1
9549207	2-(Acetylamino)-2-Deoxy-6-O-Sulfo-Alpha-D-Glucopyranose			C8H15NO9S	CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O	WJFVEEAIYIOATH-PVFLNQBWSA-N	No	-3.5	301.047	0
65099	Lucigenin			C28H22N4O6	C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C4=C5C=CC=CC5=[N+](C6=CC=CC=C64)C.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]	KNJDBYZZKAZQNG-UHFFFAOYSA-N	Yes	NA	510.154	0
2293	BAPTA-AM			C34H40N2O18	CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	YJIYWYAMZFVECX-UHFFFAOYSA-N	No	3.4	764.228	0
71388	Macrocyclon			C17H28O3	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O.C=O.C1CO1	MDYZKJNTKZIUSK-UHFFFAOYSA-N	Yes	NA	280.204	0
135491728	Clethodim	C18609		C17H26ClNO3S	CCC(=NOCC=CCl)C1=C(CC(CC1=O)CC(C)SCC)O	SILSDTWXNBZOGF-KUZBFYBWSA-N	No	3.8	359.132	0
5883	METHANTHELINE BROMIDE	D00721		C21H26BrNO3	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.[Br-]	PQMWYJDJHJQZDE-UHFFFAOYSA-M	Yes	NA	419.11	0
124977	Strychnopentamine			C35H43N5O	CN1CCCC1C2=C(C=CC3=C2NC4=C3CCN5C4CC(C(C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O	PHLJPJICTIGOKC-UHFFFAOYSA-N	No	5.4	549.347	0
5281413	Usambarensine	C09249		C29H28N4	CC=C1CN2CCC3=C(C2CC1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37	VUMZOPMHFVDIMF-NLLHOBBWSA-N	No	5.1	432.231	0
10219	EMETINE	C09421		C29H40N2O4	CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC	AUVVAXYIELKVAI-CKBKHPSWSA-N	No	4.7	480.299	0
170049	2-Fluoro-2-deoxy-D-glucose			C6H11FO5	C(C(C(C(C(C=O)F)O)O)O)O	AOYNUTHNTBLRMT-SLPGGIOYSA-N	No	-2.4	182.059	0
7434	1,3,5-TRINITROBENZENE			C6H3N3O6	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	UATJOMSPNYCXIX-UHFFFAOYSA-N	No	1.2	213.002	0
11045	2508-19-2			C6H3N3O9S	C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]	NHJVRSWLHSJWIN-UHFFFAOYSA-N	No	0.2	292.959	0
3086007	Ginsenosides			C30H52O2	CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)O)C	NLHQJXWYMZLQJY-SWIZOJJJSA-N	No	8.5	444.397	0
420552	NSC124670			C42H66O17	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)C2C1)CO)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C	YDQIRODFTJGGMP-UHFFFAOYSA-N	No	0.8	842.43	0
7855	ACRYLONITRILE	C01998		C3H3N	C=CC#N	NLHHRLWOUZZQLW-UHFFFAOYSA-N	No	0.2	53.027	0
16211091	Alcian blue 8gx			C56H68Cl4CuN16S4	CN(C)C(=[N+](C)C)SCC1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C7C8=C(C=CC(=C8)CSC(=[N+](C)C)N(C)C)C(=N7)N=C2[N-]3)CSC(=[N+](C)C)N(C)C)C9=C4C=C(C=C9)CSC(=[N+](C)C)N(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cu+2]	CKLBXIYTBHXJEH-UHFFFAOYSA-J	Yes	NA	1297.272	0
12447	Basic violet 14	C19252		C20H20ClN3	CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl	AXDJCCTWPBKUKL-UHFFFAOYSA-N	Yes	NA	337.135	0
24836924	Cornstarch			C27H48O20	CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)O)O)O)O)O	YJISHJVIRFPGGN-UHFFFAOYSA-N	No	-7.5	692.274	0
24846132	Hetastarch			C29H52O21	CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCCO)O)O)O)O	CWSZBVAUYPTXTG-UHFFFAOYSA-N	No	-7.7	736.3	0
15548	Laudanosine		HMDB0030213	C21H27NO4	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC	KGPAYJZAMGEDIQ-UHFFFAOYSA-N	No	3.7	357.194	0
6437081	Dioleoyl lecithin		HMDB0000593	C44H84NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	SNKAWJBJQDLSFF-YEUCEMRASA-N	No	13.8	785.593	0
161747	Cochlioquinone A			C30H44O8	CCC(C)C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C)OC(=O)C	UWSYUCZPPVXEKW-MHUJPXPPSA-N	No	3.4	532.304	0
5288670	Lexacalcitol			C29H48O4	CCC(CC)(CCCOC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	KLZOTDOJMRMLDX-YBBVPDDNSA-N	No	4.9	460.355	0
5288149	Seocalcitol			C30H46O3	CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	LVLLALCJVJNGQQ-SEODYNFXSA-N	No	5.8	454.345	0
15824	Arkofix			C5H10N2O5	C(N1C(C(N(C1=O)CO)O)O)O	ZEYUSQVGRCPBPG-UHFFFAOYSA-N	No	-1.6	178.059	0
41114	NICARDIPINE HYDROCHLORIDE	D00617		C26H30ClN3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC.Cl	AIKVCUNQWYTVTO-UHFFFAOYSA-N	Yes	NA	515.182	0
16133808	Endothelin 2			C115H160N26O32S4	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC8=CNC9=CC=CC=C98)CC(C)C)CC(=O)O)CCCCN)CCC(=O)O)CO)N	MLFJHYIHIKEBTQ-IYRKOGFYSA-N	No	-2.6	2546.061	0
101837	Butylmagnesium chloride			C4H9ClMg	CCC[CH2-].[Mg+2].[Cl-]	QUXHCILOWRXCEO-UHFFFAOYSA-M	Yes	NA	116.024	0
16133793	UNII-OVF025LA77			C77H109N21O19S	CC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CNC=N5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C	WHNFPRLDDSXQCL-UAZQEYIDSA-N	No	-4.3	1663.793	0
14090	phenylglyoxal		HMDB0061916	C8H6O2	C1=CC=C(C=C1)C(=O)C=O	OJUGVDODNPJEEC-UHFFFAOYSA-N	No	1.7	134.037	0
6324599	Brilliant Blue G	D10799		C47H48N3NaO7S2	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3C)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C.[Na+]	RWVGQQGBQSJDQV-UHFFFAOYSA-M	Yes	NA	853.283	0
17559	Erioglaucine A	C20336		C37H42N4O9S3	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[NH4+].[NH4+]	HMEKVHWROSNWPD-UHFFFAOYSA-N	Yes	NA	782.211	0
6328200	DIBORANE			B2	B#B	ZOCHARZZJNPSEU-UHFFFAOYSA-N	No	NA	22.019	0
24924	LEAD NITRATE	C15234		N2O6Pb	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Pb+2]	RLJMLMKIBZAXJO-UHFFFAOYSA-N	Yes	NA	331.952	0
7758	SEC-BUTYL ACETATE			C6H12O2	CCC(C)OC(=O)C	DCKVNWZUADLDEH-UHFFFAOYSA-N	No	1.7	116.084	0
6328211	Alhydrogel	D02416		AlH6O3	O.O.O.[Al]	MXRIRQGCELJRSN-UHFFFAOYSA-N	Yes	NA	81.013	0
30185	alpha-Solanine			C45H73NO15	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C	ZGVSETXHNHBTRK-OTYSSXIJSA-N	No	1.8	867.498	0
104750	Chaconine			C45H73NO14	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C	TYNQWWGVEGFKRU-LTOSHPHISA-N	No	1.8	851.503	0
3698	Amrinone	D00231	HMDB0015496	C10H9N3O	C1=CN=CC=C1C2=CNC(=O)C(=C2)N	RNLQIBCLLYYYFJ-UHFFFAOYSA-N	No	-0.2	187.075	0
123839	Furaptra			C18H14N2O11	C1=C2C=C(OC2=CC(=C1OCC(=O)O)N(CC(=O)O)CC(=O)O)C3=NC=C(O3)C(=O)O	PDURUKZNVHEHGO-UHFFFAOYSA-N	No	1.2	434.06	0
3030058	AP 42			C28H36Br2N2O6	CCCC1=CC(=C(C(=C1)Br)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3Br)CCC)OC)OC	DMFMLNOJGALCFM-UHFFFAOYSA-N	No	6.4	656.092	0
53356674	protoheme			C34H30FeN4O4-4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)[O-])CCC(=O)[O-])C)C(=C3C)C=C)C=C.[Fe]	RNQMHXMGXVQRMV-UHFFFAOYSA-J	Yes	NA	614.162	-4
2724716	D,L-Buthionine			C8H17NO2S	CCCCSCCC(C(=O)O)N	LAXXPOJCFVMVAX-UHFFFAOYSA-N	No	-0.6	191.098	0
21157	BUTHIONINE SULFOXIMINE	C04543		C8H18N2O3S	CCCCS(=N)(=O)CCC(C(=O)O)N	KJQFBVYMGADDTQ-UHFFFAOYSA-N	No	-0.6	222.104	0
16131185	Peptide I			C69H114N18O22S	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NCC(=O)NCC(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCCN)N	KPYXMALABCDPGN-HYOZMBHHSA-N	No	-9.6	1578.808	0
68770	Talinolol	D07184	HMDB0042020	C20H33N3O3	CC(C)(C)NCC(COC1=CC=C(C=C1)NC(=O)NC2CCCCC2)O	MXFWWQICDIZSOA-UHFFFAOYSA-N	No	2.6	363.252	0
66714960	triazolobenzodiazepine			C9H5N5	C1=CC2=CC=C3C(=NN=N3)C2=NN=C1	KYTREVLPRJOBEM-UHFFFAOYSA-N	No	-0.7	183.054	0
9831933	TRAP-6			C34H56N10O9	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N	HAGOWCONESKMDW-FRSCJGFNSA-N	No	-3.8	748.423	0
37783	Phorbol 12,13-dibutyrate	C03634		C28H40O8	CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C	BQJRUJTZSGYBEZ-YVQNUNKESA-N	No	2	504.272	0
21584050	InsP6			C6H6O24P6-12	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]	IMQLKJBTEOYOSI-UHFFFAOYSA-B	No	-11.3	647.767	-12
9571076	Pirsidomine	D05517		C17H22N4O3	CC1CCCC(N1[N+]2=NOC(=C2)N=C(C3=CC=C(C=C3)OC)[O-])C	TXPUBJSOHAMNEI-BETUJISGSA-N	No	5.1	330.169	0
20486748	sydnonimine			C2H3N3O	C1=C(ON=N1)N	GSKDBLIBBOYOFU-UHFFFAOYSA-N	No	-0.5	85.028	0
123755	5-Carboxyfluorescein			C21H12O7	C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	NJYVEMPWNAYQQN-UHFFFAOYSA-N	No	2.9	376.058	0
4929	prometryn	C18542		C10H19N5S	CC(C)NC1=NC(=NC(=N1)SC)NC(C)C	AAEVYOVXGOFMJO-UHFFFAOYSA-N	No	3.5	241.136	0
9898635	Ganglioside GM2			C67H121N3O26	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	GIVLTTJNORAZON-HDBOBKCLSA-N	No	5.6	1383.824	0
24141	Nitrosoproline		HMDB0041946	C5H8N2O3	C1CC(N(C1)N=O)C(=O)O	WLKPHJWEIIAIFW-UHFFFAOYSA-N	No	0.3	144.053	0
43226	FENARIMOL	C11226	HMDB0040599	C17H12Cl2N2O	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl	NHOWDZOIZKMVAI-UHFFFAOYSA-N	No	3.6	330.033	0
135221	IS-35			C20H23NO5	COC1=C(C(=C2CN3CCC4=CC(=C(C=C4C3CC2=C1)O)O)OC)OC	UQXJJQQSFYDYDW-UHFFFAOYSA-N	No	2.6	357.158	0
65093	2,2'-Dithiodipyridine			C10H8N2S2	C1=CC=NC(=C1)SSC2=CC=CC=N2	HAXFWIACAGNFHA-UHFFFAOYSA-N	No	2.6	220.013	0
447545	Ncs-Chromophore	C12049		C35H33NO12	CC1C(C(C(C(O1)OC2C(C=C3C2=CC#CC4C(O4)(C#C3)C5COC(=O)O5)OC(=O)C6=C(C=CC7=C(C=C(C=C76)OC)C)O)NC)O)O	QZGIWPZCWHMVQL-UIYAJPBUSA-N	No	2	659.2	0
365256	NSC632780			C17H20ClNO4S	CC1=C(SCCO1)C(=O)N(C)C2=CC(=C(C=C2)Cl)C(=O)OC(C)C	ANQVCFBUWJYKTI-UHFFFAOYSA-N	No	3.6	369.08	0
60712	TENIDAP	D06072		C14H9ClN2O3S	C1=CSC(=C1)C(=O)C2=C(N(C3=C2C=C(C=C3)Cl)C(=O)N)O	IZSFDUMVCVVWKW-UHFFFAOYSA-N	No	3.8	320.002	0
451417	THYMOPENTIN	D06117		C30H49N9O9	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N	PSWFFKRAVBDQEG-YGQNSOCVSA-N	No	-6.4	679.365	0
14262761	Costal			C15H22O	CC12CCCC(=C)C1CC(CC2)C(=C)C=O	QTCANKDTWWSCMR-UHFFFAOYSA-N	No	4.1	218.167	0
11976122	8-Hete		HMDB0062433	C20H32O3	CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O	NLUNAYAEIJYXRB-HEJOTXCHSA-N	No	5.2	320.235	0
11609432	UNII-1JDAHLD17U			C19H29NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC	WEQLWGNDNRARGE-UAGQMJEPSA-N	No	3.2	319.215	0
11953950	C11300	C11300		C29H44O8	CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC	WPMGNXPRKGXGBO-RWVBJGEBSA-N	No	3.5	520.304	0
11862104	Oxysophoridine			C15H24N2O2	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]	XVPBINOPNYFXID-GALOSNBCSA-N	No	1	264.184	0
11634093	TRC051384			C25H31N5O4	C1COCCN1CCNC(=O)NC2=CC=C(C=C2)C(=O)C=CC3=NC(=CC=C3)N4CCOCC4	SQTSPANZQDCPLB-CMDGGOBGSA-N	No	1.4	465.238	0
11798117	5-S-glutathionyldopamine			C18H26N4O8S	C1=C(C=C(C(=C1O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCN	YTAAHCYRCMYQCJ-QWRGUYRKSA-N	No	-6.2	458.147	0
11558159	BENZPHETAMINE HYDROCHLORIDE			C17H22ClN	CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2.Cl	ANFSNXAXVLRZCG-RSAXXLAASA-N	Yes	NA	275.144	0
11557104	ACP-103			C54H74F2N6O10	CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C.CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C.C(C(C(=O)O)O)(C(=O)O)O	RGSULKHNAKTFIZ-UHFFFAOYSA-N	Yes	NA	1004.543	0
11655119	LY2109761			C26H27N5O2	C1CC2=C(C(=NN2C1)C3=CC=CC=N3)C4=C5C=CC(=CC5=NC=C4)OCCN6CCOCC6	IHLVSLOZUHKNMQ-UHFFFAOYSA-N	No	2.8	441.216	0
11524766	UNII-667440B6Z7			C24H26Cl2N2O	CC1=CC=C(C=C1)C2=NOC(=C2)C3C4CCC(N4C)CC3C5=CC=C(C=C5)Cl.Cl	IZMZEMAKFSYLMD-SXBQIKTFSA-N	Yes	NA	428.142	0
11869599	Lambertianic acid			C20H28O3	CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)O	ZQHJXKYYELWEOK-CUDHKJQZSA-N	No	4.9	316.204	0
11826309	CHEBI:5357			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-AEXCBEIUSA-N	No	-1.4	440.132	0
11524454	847728-01-2			C22H17ClFNO4	CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(C=CC(=C2)Cl)OC3=CC=C(C=C3)F	MWBNCZHVEXULBD-ZDUSSCGKSA-N	No	4.9	413.083	0
11957583	p-Iodoclonidine hydrochloride			C9H9Cl3IN3	C1CN=C(N1)NC2=C(C=C(C=C2Cl)I)Cl.Cl	ULCGXOSKNHMYAX-UHFFFAOYSA-N	Yes	NA	390.891	0
11969666	511-89-7			C21H26O12	CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O	AOPMSFXOYJXDNJ-HBQZIGFESA-N	No	-1.2	470.142	0
11605551	Bisindolylmaleimide XI, HCl			C28H29ClN4O2	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5CC(CCN5C6=CC=CC=C64)CN(C)C.Cl	HSPRASOZRZDELU-UHFFFAOYSA-N	Yes	NA	488.198	0
11969850	Vindoline			C25H32N2O6	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-BACAXPLFSA-N	No	1.3	456.226	0
11652258	CP 94253 hydrochloride			C15H20ClN3O	CCCOC1=NC2=C(C=C1)NC=C2C3=CCNCC3.Cl	PIIOXKQIZCVXMD-UHFFFAOYSA-N	Yes	NA	293.129	0
11740693	UNII-34H206R8A5			C27H29NO	CC(C(C1=CC=CC=C1)O)N(C)CC=C2C3=CC=CC=C3CCC4=CC=CC=C42	BHVGOYREXHCFOE-DCFHFQCYSA-N	No	5.2	383.225	0
11969650	Chenooxazoline			C28H47NO3	CC(CCC1=NC(CO1)(C)C)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C	BVDWBDNAWXKGOG-MZOGFHIPSA-N	No	5.5	445.356	0
11954272	ACTODIGIN	D02763		C29H44O9	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CCOC5=O)O)C)OC6C(C(C(C(O6)CO)O)O)O	ACLJAFRNPZVVIW-ADFGDECNSA-N	No	2.1	536.299	0
11578126	CHEMBL1230745			C35H39Cl2N3O3	CC1=C(C(=CC=C1)CN(C2CC2)C(=O)C3=C(CC4CNCC3N4)C5=CC=C(C=C5)OCCOC6=C(C=C(C=C6Cl)C)Cl)C	VKBBVOVNGWGZCA-HVIPQOSHSA-N	No	6.3	619.237	0
11671170	(1-(((1-(1-Oxo-2-N-((phenylmethoxy)carbonyl)-3-phenylpropyl)pyrrolidin-2-yl)carbonyl)amino)-4-methoxybutyl)-1-boronic acid			C27H36BN3NaO7+	B(C(CCCOC)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)(O)O.[Na+]	DJLUJWKUGFKPKU-ZNBHNGSHSA-N	Yes	NA	548.254	1
11616712	anisodine			C17H21NO5	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O	JEJREKXHLFEVHN-QDXGGTILSA-N	No	0.6	319.142	0
11966044	Zolpidem Carboxylic Acid			C19H19N3O3	CC1=CN2C(=NC(=C2CC(=O)N(C)C)C3=CC=C(C=C3)C(=O)O)C=C1	FELZONDEFBLTSP-UHFFFAOYSA-N	No	1.7	337.143	0
11591505	Viquidacin			C25H29FN2O4S2	COC1=CC2=C(C(=CN=C2C=C1)F)C(CCC3CCN(CC3C(=O)O)CCSC4=CC=CS4)O	USGHRRVFKSLEJT-WVBUVRCRSA-N	No	2	504.155	0
11954193	Glyceollin III	C15511		C20H18O5	CC(=C)C1CC2=CC3=C(C=C2O1)OCC4(C3OC5=C4C=CC(=C5)O)O	MIYTVBARXCVVHZ-RYGJVYDSSA-N	No	2.9	338.115	0
11552833	Ostarine			C19H14F3N3O3	CC(COC1=CC=C(C=C1)C#N)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	JNGVJMBLXIUVRD-UHFFFAOYSA-N	No	2.7	389.099	0
11957464	ARL 67156 trisodium salt			C15H21Br2N5Na3O12P3	CCN(CC)C1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)(C(P(=O)(O)[O-])(Br)Br)[O-])O)O.[Na+].[Na+].[Na+]	KJYSFRKUFDOOSQ-TZRPAKANSA-K	Yes	NA	784.844	0
11558520	Phoyunbene B			C17H18O5	COC1=CC(=CC(=C1)O)C=CC2=C(C(=C(C=C2)O)OC)OC	VACLJIVMBBSOOR-SNAWJCMRSA-N	No	3.4	302.115	0
11818503	UNII-87C66SE4CP			C15H10O6	CC1=C(C(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O)O	LAOFTEMTSXNIIM-UHFFFAOYSA-N	No	2.4	286.048	0
11972243	Anisodine hydrobromide			C17H22BrNO5	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O.Br	GJPDCORRBGIJOP-KALLRANASA-N	Yes	NA	399.068	0
11957713	U-99194 maleate			C21H31NO6	CCCN(CCC)C1CC2=CC(=C(C=C2C1)OC)OC.C(=CC(=O)O)C(=O)O	FSIQDESGRQTFNN-BTJKTKAUSA-N	Yes	NA	393.215	0
11627063	CHEMBL568013			C18H18Cl2N2O5S2	C1=CC=C(C(=C1)CC(=O)OCCSSCCO[N+](=O)[O-])NC2=C(C=CC=C2Cl)Cl	REGQGNHXLZAOPD-UHFFFAOYSA-N	No	5.7	476.003	0
11953920	Senegin II	C08978		C70H104O32	CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C=C9)OC)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O	MNXFXXWQAAMVMW-JEIATDTDSA-N	No	-0.7	1456.651	0
11972575	AZD2563			C21H21F2N3O7	C1CN(CC=C1C2=C(C=C(C=C2F)N3CC(OC3=O)COC4=NOC=C4)F)C(=O)C(CO)O	HBUJYEUPIIJJOS-UHFFFAOYSA-N	No	0.5	465.135	0
11748945	4-Demethoxydaunomycinone			C20H16O7	CC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=CC=CC=C4C3=O)O)O)O	ZUFQFGSMHXKORU-UHFFFAOYSA-N	No	1.7	368.09	0
11820369	163089-77-8			C12H16O3	CC(C)(C)C(C1=CC=C(C=C1)C(=O)O)O	WVWUIXUDPBZIMS-UHFFFAOYSA-N	No	2.3	208.11	0
11970121	Cyclobut A			C11H15N5O2	C1C(C(C1N2C=NC3=C2N=CN=C3N)CO)CO	PYJIWOQTJHPDAK-PRJMDXOYSA-N	No	-1	249.123	0
11741220	Semiglabrin			C23H20O6	CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C	XTIQPKJOGKMOSY-ILWGZMRPSA-N	No	3.3	392.126	0
11954317	UNII-IX4JNV8N0F	D03169		C29H43N3O8	CCCCCCN1CCN(CC1)C(=NCC(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	LPPPOISTYYZBNM-SPIKMXEPSA-N	Yes	NA	561.305	0
11635371	BMS-587101			C26H20Cl2N4O4S	CN1C(=O)N(C(=O)C12CN(CC2C3=CC=C(C=C3)C#N)CC4=CC(=CS4)C(=O)O)C5=CC(=CC(=C5)Cl)Cl	NXNKJLOEGWSJGI-BKMJKUGQSA-N	No	1.7	554.058	0
11624499	Ro-4938581			C13H8BrF2N5	C1C2=C(N=CN2C3=C(C=C(C=C3)Br)C4=NC=NN41)C(F)F	AFJRYPJIKHMNGL-UHFFFAOYSA-N	No	2.5	350.993	0
11669698	CHEMBL1234956			C23H20O10	C1=CC(=CC=C1C=CC(=O)OC(CC(=O)O)C(C(=O)O)OC(=O)C=CC2=CC=C(C=C2)O)O	VJLMRHSHSNLOGC-NOPZTHQXSA-N	No	2.7	456.106	0
11597355	UNII-2HV668N62T			C24H23Cl2N3O	C1CC2CC(CC1N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)(C5=NC=CC=N5)O	MQWMHMZNBGQNMT-LDSCYUJKSA-N	No	4.8	439.122	0
11970038	10-Deacetyltaxol			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-DAYPOXPHSA-N	No	1.9	811.32	0
11612643	gka-71			C21H23N3O6S2	CC1=NSC(=N1)NC(=O)C2=CC(=CC(=C2)OC(C)COC)OC3=CC=C(C=C3)S(=O)(=O)C	NXWJQVBBXSGVOG-ZDUSSCGKSA-N	No	3.3	477.103	0
11977989	UNII-GH23A7L3EL			C32H39N9O3	CC(CC1(C2=C(CCC3=C1C=CC(=C3)C(=O)N(C)C)C=C(C=C2)C(=O)N(C)C)C4=NNN=N4)NCC(=O)N5CCCC5C#N	NVSWJKWHLUTHLP-CPJSRVTESA-N	No	2.3	597.318	0
11504572	Hippurin-1			C30H48O7	CC1CC2(C(C3C(O2)CC4C3(CC(C5C4CCC6C5(CC(C(C6)O)OC(=O)C)C)O)C)(C)O)OC1(C)C	HRJBSUKSBJIMML-DVPIGBGPSA-N	No	3.8	520.34	0
11657687	Chaetocin			C30H28N6O6S4	CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C	PZPPOCZWRGNKIR-PNVYSBBASA-N	No	2	696.095	0
11592352	Atiratecan			C31H34N6O6	CCCCCN1C=NC2=CC=CC3=C2C1=C4CN5C(=CC6=C(C5=O)COC(=O)C6(CC)OC(=O)CN(C)C(=O)CN)C4=N3	CWJSAEZZZABNRI-HKBQPEDESA-N	No	1.1	586.254	0
11749988	7-hydroxy-6-methoxy-2-methyl-1-(2-(4-(trifluoromethyl)phenyl)ethyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride			C20H23ClF3NO2	CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)C(F)(F)F)O)OC.Cl	ZZNLCIHIOQFNEH-UHFFFAOYSA-N	Yes	NA	401.137	0
12314653	SCHEMBL1122487			C21H22O10	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O	DLIKSSGEMUFQOK-TUYHZEGRSA-N	No	0.6	434.121	0
12234986	(R)-P-Hydroxyamphetamine			C9H13NO	CC(CC1=CC=C(C=C1)O)N	GIKNHHRFLCDOEU-SSDOTTSWSA-N	No	1.4	151.1	0
12219138	ARABINOFURANOSYLURACIL			C9H12N2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DRTQHJPVMGBUCF-STUHELBRSA-N	No	-2	244.07	0
12241998	SCHEMBL229327			C9H11NO2	CN(C)OC(=O)C1=CC=CC=C1	VLNBQUAHERCLKT-UHFFFAOYSA-N	No	2	165.079	0
12443249	516-35-8			C26H45NO6S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	BHTRKEVKTKCXOH-SSPLADLTSA-N	No	3.6	499.297	0
12444480	SCHEMBL25493			C8H8Cl3N3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl	LMJSLTNSBFUCMU-QMMMGPOBSA-N	No	0.6	378.902	0
12004532	SCHEMBL62444		HMDB0002219	C22H22O10	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O	OZBAVEKZGSOMOJ-UHFFFAOYSA-N	No	0.6	446.121	0
12049214	(S)-LORAZEPAM			C15H10Cl2N2O2	C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl	DIWRORZWFLOCLC-HNNXBMFYSA-N	No	2.4	320.012	0
12325868	UNII-6RN9OF39Y6			C16H13ClN2O2	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3	SEQDDYPDSLOBDC-OAHLLOKOSA-N	No	2.2	300.067	0
12247705	10013-09-9			C12H14N2O2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CO	TXBZBZWNYXZIDQ-UHFFFAOYSA-N	No	0.3	218.106	0
12303203	Cyanidin 3-O-glucoside			C21H21O11+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	RKWHWFONKJEUEF-AVPDHNOJSA-O	No	NA	449.108	1
12416228	5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde			C6H7NO2	C1=C(NC(=C1)C=O)CO	SRPREECLSOIPNK-UHFFFAOYSA-N	No	-0.3	125.048	0
12073148	UNII-63303WIZ7Z			C12H7Br3O	C1=CC=C(C=C1)OC2=C(C(=C(C=C2)Br)Br)Br	RXWRVYYPLRPDOS-UHFFFAOYSA-N	No	5.5	405.803	0
12358425	SCHEMBL572129			C21H20O11	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	JPUKWEQWGBDDQB-CAWYGJOUSA-N	No	0.7	448.101	0
12303036	beta-Chlordane			C10H6Cl8	C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	BIWJNBZANLAXMG-OESJLNMISA-N	No	4.9	409.792	0
12002201	CHEMBL2048627			C30H34FNO6S	CC1=CC(=CC(=C1C2=CC(=CC=C2)CNC3=CC(=C(C=C3)CCC(=O)O)F)C)OCC4(CCS(=O)(=O)CC4)O	AFHOJMBCVQFAGV-UHFFFAOYSA-N	No	4.6	555.209	0
12402092	1-CHOLESTEN-3-ONE			C27H44O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(C=CC(=O)C4)C)C	IIPHPVVRBVBREZ-ZTPZMMAUSA-N	No	9.1	384.339	0
12303035	cis-Chlordane			C10H6Cl8	C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	BIWJNBZANLAXMG-IDTQJTQFSA-N	No	4.9	409.792	0
12358887	SCHEMBL377705			C24H34O2	CC12CCCCC1CCC3C2CCC4(C3CCC4C5=COC(=O)C=C5)C	YBPMPRDOWHIVNA-UHFFFAOYSA-N	No	7.2	354.256	0
12377718	Benzofuran, 3-methoxy-			C9H8O2	COC1=COC2=CC=CC=C21	UAYJARJAAOYQJT-UHFFFAOYSA-N	No	2.3	148.052	0
12304093	COSMOSIIN			C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O	KMOUJOKENFFTPU-MKJMBMEGSA-N	No	-0.1	432.106	0
12044740	1,2-Benzenedicarboxylic acid, 3-phenoxy-			C14H10O5	C1=CC=C(C=C1)OC2=CC=CC(=C2C(=O)O)C(=O)O	HRMCXDSWURAYFR-UHFFFAOYSA-N	No	2.6	258.053	0
12202791	3-aminobutan-1-ol			C4H11NO	CC(CCO)N	AGMZSYQMSHMXLT-UHFFFAOYSA-N	No	-0.6	89.084	0
12313774	SCHEMBL20895			C10H12N2O8	C1=C(N(C(=O)NC1=O)C2C(C(C(O2)CO)O)O)C(=O)O	FKCRAVPPBFWEJD-UHFFFAOYSA-N	No	-2.6	288.059	0
12292410	nitroacridine			C13H8N2O2	C1=CC=C2C(=C1)C=C3C(=N2)C=CC=C3[N+](=O)[O-]	DEEULBIVHZVMHX-UHFFFAOYSA-N	No	3	224.059	0
12442746	D-Ribamine			C5H13NO4	C(C(C(C(CO)O)O)O)N	RNHXWPCUJTZBAR-LMVFSUKVSA-N	No	-2.7	151.084	0
12374050	SCHEMBL53366			C23H28N4O	C1CCC(C(=O)C(C1)CC2=CC=C(C=C2)C(=N)N)CC3=CC=C(C=C3)C(=N)N	BXYGSMRTHHSAHZ-WOJBJXKFSA-N	No	3.4	376.226	0
12320935	Cholestane-2,3-dione			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CC(=O)C(=O)C4)C)C	BYSWDNBNMZHMHK-XVJCSQHKSA-N	No	8.1	400.334	0
12444981	CHEMBL161686			C5H10O4	C1C(C(C(O1)CO)O)O	KZVAAIRBJJYZOW-WDCZJNDASA-N	No	-1.4	134.058	0
12315083	SCHEMBL2135805			C25H26O13	C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O	GCGGSVAWTYHZBI-UHFFFAOYSA-N	No	-1.2	534.137	0
12312725	SCHEMBL662073			C29H35O17+	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	CILLXFBAACIQNS-IYPQIHRYSA-O	No	NA	655.187	1
12305316	SCHEMBL349836			C27H31O16+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	RDFLLVCQYHQOBU-DOAKMBLBSA-O	No	NA	611.161	1
12149109	SCHEMBL40777			C21H29NO	C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O	YSXKPIUOCJLQIE-KOUHRCEDSA-N	No	4.3	311.225	0
12305452	Kanugin			C19H16O7	COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC4=C(C(=C3)OC)OCO4)OC	HZHNYQLMLQAKSH-UHFFFAOYSA-N	No	3.1	356.09	0
12164212	N-(4-hydroxyphenethyl)maleimide			C12H11NO3	C1=CC(=CC=C1CCN2C(=O)C=CC2=O)O	KLQDUJUAACHSNS-UHFFFAOYSA-N	No	1.1	217.074	0
12087420	SCHEMBL439014			C11H23NO6	C1COCCOCCONCOCCOCCO1	CLQQTMZHGDWETQ-UHFFFAOYSA-N	No	-1	265.153	0
12217323	thieno[2,3-d]pyrimidine-2,4-diol			C6H4N2O2S	C1=CSC2=C1C(=O)NC(=O)N2	JGOOQALRLGHKIY-UHFFFAOYSA-N	No	0.5	167.999	0
12395107	Thieno[2,3-b]pyridin-4-ol			C7H5NOS	C1=CNC2=C(C1=O)C=CS2	OGLNUUIOLDYMHM-UHFFFAOYSA-N	No	1.6	151.009	0
12327199	thio-2-nitrobenzoic acid			C7H5NO4S	C1=CC(=C(C(=C1)S)[N+](=O)[O-])C(=O)O	DUFIJRYDTNSZQY-UHFFFAOYSA-N	No	1.4	198.994	0
12006733	SCHEMBL6903163			C10H15NS	CC(CC1=CC=C(C=C1)SC)N	OLEWMKVPSUCNLG-MRVPVSSYSA-N	No	2.3	181.093	0
12077013	2-Methylcyclotetradecanone			C15H28O	CC1CCCCCCCCCCCCC1=O	GHCVPKCRECQSRF-UHFFFAOYSA-N	No	5.8	224.214	0
12066767	2,5-DINITROFLUOROBENZENE			C6H3FN2O4	C1=CC(=C(C=C1[N+](=O)[O-])F)[N+](=O)[O-]	CHZJIRIVXKVUCJ-UHFFFAOYSA-N	No	1.7	186.008	0
12309469	SCHEMBL27178			C9H11Cl2N3O4S2	CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl	CESYKOGBSMNBPD-VIFPVBQESA-N	No	1.4	358.957	0
12232495	3-(HYDRAZINYLMETHYL)PYRIDINE			C6H9N3	C1=CC(=CN=C1)CNN	NBJJWHRYXPBBPP-UHFFFAOYSA-N	No	-0.4	123.08	0
12384176	5-Chloro-2-methoxybenzoyl chloride			C8H6Cl2O2	COC1=C(C=C(C=C1)Cl)C(=O)Cl	JVLUMHRASWENRU-UHFFFAOYSA-N	No	3.6	203.974	0
12314173	UNII-LWN6403F3Z			C10H15NO	CC(CC1=CC=C(C=C1)O)NC	SBUQZKJEOOQSBV-MRVPVSSYSA-N	No	1.7	165.115	0
12186961	4,5-Di(2-furyl)-2-phenyl-1H-imidazole			C17H12N2O2	C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=CO3)C4=CC=CO4	HFYZBWJJJLDJTA-UHFFFAOYSA-N	No	3.2	276.09	0
12318218	Chlorguanidin			CH4ClN3	C(=NCl)(N)N	BJFILYACUCTLKB-UHFFFAOYSA-N	No	-0.2	93.009	0
12313812	Ouabagenin			C23H34O8	CC12CC(C3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(C(CC(C5)O)O)CO)O)O	BXSABLKMKAINIU-QOHCMMFCSA-N	No	0	438.225	0
12161284	Thioapfelsaure			C4H6O3S	C(CC(=O)S)C(=O)O	QPHPUQJVKQXISS-UHFFFAOYSA-N	No	-0.1	134.004	0
12444099	COX inhibitor, 5a			C16H15NO2	C1C(=O)N(C(O1)C2=CC=CC=C2)CC3=CC=CC=C3	MFNXJHHTUFKZNP-UHFFFAOYSA-N	No	2.5	253.11	0
12240501	2-Cyclopropylquinoline			C12H11N	C1CC1C2=NC3=CC=CC=C3C=C2	MKEUDOGZIJGFJP-UHFFFAOYSA-N	No	2.8	169.089	0
12049368	N-(2-Oxo-4-methyl-7-methoxy-2H-1-benzopyran-6-yl)bromoacetamide			C13H12BrNO4	CC1=CC(=O)OC2=CC(=C(C=C12)NC(=O)CBr)OC	JFLIOJJLJRBEFF-UHFFFAOYSA-N	No	1.8	324.995	0
12244487	hexyl methyl sulfoxide			C7H16OS	CCCCCCS(=O)C	QXHDZSXNJUJQAY-UHFFFAOYSA-N	No	1.7	148.092	0
12430073	bis-(1,1-dimethyl-butyl) ether			C12H26O	CCCC(C)(C)OC(C)(C)CCC	PDBMKOUAWURVBE-UHFFFAOYSA-N	No	3.8	186.198	0
12329339	dichlorodiphenylchloroethane			C14H11Cl3	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(Cl)Cl)Cl	VTHSPFBTBPMQEM-UHFFFAOYSA-N	No	5.2	283.993	0
12318765	[1,2,4]Triazolo[1,5-c]pyrimidine			C5H4N4	C1=CN=CN2C1=NC=N2	QLOWGDIISXJREF-UHFFFAOYSA-N	No	0.1	120.044	0
12292890	4-Amino-8-chloroquinoline			C9H7ClN2	C1=CC2=C(C=CN=C2C(=C1)Cl)N	OIXSIWQVJINCRY-UHFFFAOYSA-N	No	2.1	178.03	0
12091010	dihydrochlorobenzene			C6H7Cl	C1C=CC=CC1Cl	MXVDQXVDQYBUJH-UHFFFAOYSA-N	No	2.3	114.024	0
12312962	1H-1,3-Diazepine			C5H6N2	C1=CNC=NC=C1	JPPREFOETTUXDK-UHFFFAOYSA-N	No	0.2	94.053	0
12304591	8-Isotestosterone			C19H28O2	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C	MUMGGOZAMZWBJJ-UGCZWRCOSA-N	No	3.3	288.209	0
12309655	l-Epinephrine bitartrate			C13H19NO9	CNCC(C1=CC(=C(C=C1)O)O)O.C(C(C(=O)O)O)(C(=O)O)O	YLXIPWWIOISBDD-UHFFFAOYSA-N	Yes	NA	333.106	0
12004215	Oxytocin acetate			C45H70N12O14S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(=O)O	DSZOEVVLZMNAEH-BXUJZNQYSA-N	Yes	NA	1066.458	0
12114682	UNII-LP811J9FA1			C10H16N2O6S2Zn	CC(=O)NC(CS)C(=O)[O-].CC(=O)NC(CS)C(=O)[O-].[Zn+2]	KNVKDNCWDNRTOE-SCGRZTRASA-L	Yes	NA	387.974	0
12086784	Rosuvastatin			C44H54CaF2N6O12S2	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Ca+2]	LALFOYNTGMUKGG-BGRFNVSISA-L	Yes	NA	1000.284	0
12304165	Ecdysterone			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-WDHDNHLZSA-N	No	0.5	480.309	0
12044540	Lansoprazole sodium			C16H13F3N3NaO2S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCC(F)(F)F.[Na+]	OTGPYEHFRKGRIZ-UHFFFAOYSA-N	Yes	NA	391.058	0
12359062	Streptomycin sulfate			C21H45N7O24S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	RHNGDZGZGHQOCT-YUKWAEJVSA-N	Yes	NA	875.168	0
12218596	Norpseudoephedrine hydrochloride			C9H14ClNO	CC(C(C1=CC=CC=C1)O)N.Cl	DYWNLSQWJMTVGJ-JXLXBRSFSA-N	Yes	NA	187.076	0
12108541	OMEPRAZOLE SODIUM			C17H18N3NaO3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=C(C=C3)OC.[Na+]	RYXPMWYHEBGTRV-UHFFFAOYSA-N	Yes	NA	367.097	0
12259685	(+)-Pentazocine			C19H27NO	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O	VOKSWYLNZZRQPF-CCKFTAQKSA-N	No	3.3	285.209	0
12303662	Phytosterols			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	KZJWDPNRJALLNS-ICLVQLPZSA-N	No	9.3	414.386	0
12087397	Lucifer Yellow CH dipotassium salt			C13H9K2N5O9S2	C1=C(C=C2C3=C1C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)[O-])NC(=O)NN)S(=O)(=O)[O-].[K+].[K+]	HCWYSCVNSCIZCN-UHFFFAOYSA-L	Yes	NA	520.912	0
12303221	Asterin			C21H21ClO11	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]	YTMNONATNXDQJF-NAQCLLOPSA-N	Yes	NA	484.077	0
12310306	1113-83-3			C11H19NO10	C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O	FDJKUWYYUZCUJX-IHCPLOGCSA-N	No	-4.1	325.101	0
12047567	Motexafin gadolinium			C52H74GdN5O14-	CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)O.CC(=O)O.[Gd]	AARXZCZYLAFQQU-UHFFFAOYSA-N	Yes	NA	1150.447	-1
12309110	NSC82151			C27H30ClNO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl	GUGHGUXZJWAIAS-JKBOILGHSA-N	Yes	NA	563.156	0
12306084	Fungizone			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-FLQUCXIPSA-N	No	0	923.488	0
12358851	Arabinofuranosylcytosine			C9H13N3O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	UHDGCWIWMRVCDJ-RNMRRNDGSA-N	No	-2.1	243.086	0
12309986	Fusarenone X	C19583		C17H22O8	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO	XGCUCFKWVIWWNW-UWKSZNKUSA-N	No	-1.1	354.131	0
12309467	Endosulfan A			C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	RDYMFSUJUZBWLH-BRZMKDEISA-N	No	3.8	405.814	0
12480411	supercinnamaldehyde			C12H11NO2	CC(=O)C=C1C2=CC=CC=C2N(C1=O)C	CZKBLHCEDVWPRN-JXMROGBWSA-N	No	0.9	201.079	0
12313906	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-IEPPILTRSA-N	No	-1	480.163	0
12358489	dieldrin			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-HHKPKUIASA-N	No	3.7	379.868	0
12242824	Borneol			C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-OFQRNFBNSA-N	No	2.7	154.136	0
12313911	Peoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-VQGPJXFESA-N	No	-1	480.163	0
12178130	1-Oleoyl-sn-glycerol		HMDB0011567	C21H40O4	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O	RZRNAYUHWVFMIP-QJRAZLAKSA-N	No	6.5	356.293	0
12313135	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-IXYYMIRISA-N	No	-0.5	580.179	0
12303048	Abacil			C34H54Cl2N10O14	C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O	YZIYKJHYYHPJIB-UHFFFAOYSA-N	Yes	NA	896.32	0
12133414	Uridine diphosphoglucose			C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-ARRVFOGCSA-N	No	-6.3	566.055	0
12201475	Beta-alanine hydrochloride			C3H8ClNO2	C(CN)C(=O)O.Cl	PDLNHDSYGLTYDS-UHFFFAOYSA-N	Yes	NA	125.024	0
12309465	Endosulfan II			C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	RDYMFSUJUZBWLH-IOPZMNTHSA-N	No	3.8	405.814	0
12359619	Carbidine			C13H20Cl2N2	CC1=CC2=C(C=C1)NC3C2CN(CC3)C.Cl.Cl	XWLFAMANDIWUKH-VZCPBZATSA-N	Yes	NA	274.1	0
12302673	maltose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-GXGLMDGZSA-N	No	-4.7	342.116	0
12358480	ENDRIN			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-GKRDHZSOSA-N	No	3.7	379.868	0
12047936	Esomeprazole potassium			C17H18KN3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[K+]	FOFFPEFVSRGLOZ-UHFFFAOYSA-N	Yes	NA	383.071	0
12302171	butirosin A	C17585		C21H41N5O12	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N	XEQLFNPSYWZPOW-SVRMBHBBSA-N	No	-7.3	555.275	0
12303220	Asterin			C21H21ClO11	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]	YTMNONATNXDQJF-UHFFFAOYSA-N	Yes	NA	484.077	0
12310948	ISODRIN			C12H8Cl6	C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl	QBYJBZPUGVGKQQ-PVJOISCLSA-N	No	4.5	363.873	0
12310272	18a-Glycyrrhetic acid			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-MNEJCTLJSA-N	No	6.4	470.34	0
12311394	.beta.-Longilobine			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-XRVQXMHSSA-N	No	0.6	351.168	0
12011795	Hydroxyectoine	C16432		C6H10N2O3	CC1=NCC(C(N1)C(=O)O)O	KIIBBJKLKFTNQO-WHFBIAKZSA-N	No	-1.2	158.069	0
12004581	Geniposide			C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-VZVOBWAWSA-N	No	-2.3	388.137	0
12200823	Ethylenediamine dinitrate			C2H10N4O6	C(CN)N.[N+](=O)(O)[O-].[N+](=O)(O)[O-]	FONBHTQCMAUYEF-UHFFFAOYSA-N	Yes	NA	186.06	0
12302238	cafestol			C20H28O3	CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3	DNJVYWXIDISQRD-DJVYLFJOSA-N	No	3.3	316.204	0
12303281	Citreoviridin			C23H30O6	CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O	JLSVDPQAIKFBTO-AYGDVHJDSA-N	No	2.6	402.204	0
12308750	Bilobalide			C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-ISSLQHLCSA-N	No	-0.3	326.1	0
12106147	UNII-H1N7U7VZ18			C22H22Cl2N4O6S	C1C(NCS1)C(=O)NCC(C(=O)O)NC(=O)C2=C(C=C(C=C2Cl)CNC(=O)C=CC3=CC=CO3)Cl	NKAQYHXMQJFUKQ-RYTMFUSVSA-N	No	-0.4	540.064	0
12313778	Oryzanol A		HMDB0035891	C40H58O4	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C	FODTZLFLDFKIQH-GHRIWEEISA-N	No	12.1	602.434	0
12442762	Senegenin			C30H45ClO6	CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C	CWHJIJJSDGEHNS-MYLFLSLOSA-N	No	5.1	536.29	0
12196071	Morpholine, hydriodide			C4H10INO	C1COCCN1.I	VAWHFUNJDMQUSB-UHFFFAOYSA-N	Yes	NA	214.981	0
12309895	fisetinidin			C15H11O5+	C1=CC(=CC2=[O+]C(=C(C=C21)O)C3=CC(=C(C=C3)O)O)O	ZBGITCYVOHVJEB-UHFFFAOYSA-O	No	NA	271.061	1
12364937	(1S)-(-)-Camphanic chloride			C10H13ClO3	CC1(C2(CCC1(OC2=O)C(=O)Cl)C)C	PAXWODJTHKJQDZ-AXDSSHIGSA-N	No	2.3	216.055	0
12010537	N-hexadecanoyl-D-erythro-sphingosine			C34H67NO3	CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	YDNKGFDKKRUKPY-DCQZBHRHSA-N	No	12.9	537.512	0
12309456	Dinerfene			C16H21ClN2O4S2	CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C.Cl	LZNSOAFXPYSLRQ-UHFFFAOYSA-N	Yes	NA	404.063	0
12359010	Lup-20(29)-en-3-ol			C30H50O	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C	MQYXUWHLBZFQQO-UPIGTVCGSA-N	No	9.9	426.386	0
12226950	Sodium sulfanilamide			C6H7N2NaO2S	C1=CC(=CC=C1N)S(=O)(=O)[NH-].[Na+]	CGRKCGWEOIQFRD-UHFFFAOYSA-N	Yes	NA	194.013	0
12302103	Brusatol			C26H32O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	ZZZYHIMVKOHVIH-DIQFEZJFSA-N	No	0.9	520.194	0
12095227	SCHEMBL1416525			C20H40N2O4S	CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCN1C=C[N+](=C1)C	RLFUBODSGBPSLK-UHFFFAOYSA-M	Yes	NA	404.271	0
12302914	Chikusetsusaponin V		HMDB0034534	C48H76O19	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C	NFZYDZXHKFHPGA-UHFFFAOYSA-N	No	2.7	956.498	0
12299896	Integerrimine			C18H25NO5	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C	HKODIGSRFALUTA-VMMLDVGYSA-N	No	1.1	335.173	0
12304612	(+)-alpha-thujone			C10H16O	CC1C2CC2(CC1=O)C(C)C	USMNOWBWPHYOEA-OYNCUSHFSA-N	No	2.3	152.12	0
12304430	Episarsasapogenin			C27H44O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	GMBQZIIUCVWOCD-RHHRBMONSA-N	No	6.5	416.329	0
12114431	124192-86-5			C13H15N	CN(CC#C)C1CCC2=CC=CC=C12	CSVGVHNFFZWQJU-ZDUSSCGKSA-N	No	2.3	185.12	0
12359620	Stobadine dihydrochloride			C13H20Cl2N2	CC1=CC2=C(C=C1)NC3C2CN(CC3)C.Cl.Cl	XWLFAMANDIWUKH-JBUFHSOLSA-N	Yes	NA	274.1	0
12309970	UNII-WD01XG801W			C8H15NO2	C[N+](C)(C)CC1=CC=CO1.[OH-]	GMIGAQJBMBWDJC-UHFFFAOYSA-M	Yes	NA	157.11	0
12312661	Madecassoside			C48H78O20	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	BNMGUJRJUUDLHW-IXEPXIPKSA-N	No	-1.2	974.509	0
12125542	(S,R,R)-nicotianamine			C12H21N3O6	C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N	KRGPXXHMOXVMMM-HLTSFMKQSA-N	No	-8.2	303.143	0
12310946	Latka 711			C12H8Cl6	C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl	QBYJBZPUGVGKQQ-DIFDVCDBSA-N	No	4.5	363.873	0
12442849	Soyasapogenol A	C17419		C30H50O4	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)CO)O)C)C	CDDWAYFUFNQLRZ-KJVHGCRFSA-N	No	5.8	474.371	0
12304086	Rhyncophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-YCBKVTMHSA-N	No	2.3	384.205	0
12358997	LASIOCARPINE			C21H33NO7	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O	QHOZSLCIKHUPSU-QDYSVBJQSA-N	No	0.5	411.226	0
12358497	ENDRIN			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-AUGFTSMQSA-N	No	3.7	379.868	0
12304085	Rhynchophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-HLKYYGKDSA-N	No	2.3	384.205	0
12087615	PD-129290			C24H32N2O3	CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4	JMBYBVLCYODBJQ-AWRGLXIESA-N	No	3.4	396.241	0
12300053	BERBAMINE			C37H40N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC	DFOCUWZXJBAUSQ-WDYNHAJCSA-N	No	6.1	608.289	0
12309073	Daucosterol			C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-KUENWNPSSA-N	No	7.7	576.439	0
12480412	supercinnamaldehyde			C12H11NO2	CC(=O)C=C1C2=CC=CC=C2N(C1=O)C	CZKBLHCEDVWPRN-YFHOEESVSA-N	No	0.9	201.079	0
12004622	Wogonoside			C22H20O11	COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	LNOHXHDWGCMVCO-UHFFFAOYSA-N	No	1.4	460.101	0
12309072	Daucosterol			C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-YOUICDBOSA-N	No	7.7	576.439	0
12313981	Paromomycin I			C23H45N5O14	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N	UOZODPSAJZTQNH-MBWMCGAVSA-N	No	-8.7	615.296	0
12198046	1-Benzylpiperazine dihydrochloride			C11H18Cl2N2	C1CN(CCN1)CC2=CC=CC=C2.Cl.Cl	BBUJLUKPBBBXMU-UHFFFAOYSA-N	Yes	NA	248.085	0
12054527	1024-57-3			C10H5Cl7O	C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	ZXFXBSWRVIQKOD-CFKMXOCQSA-N	No	3.7	387.813	0
12311390	RETRORSINE			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-VMOBWIEOSA-N	No	0.6	351.168	0
12001785	UNII-TA1ATU85YC			C33H38Cl3N3O4	CC1=CC(=C(C(=C1)Cl)OCCOC2=NC=C(C=C2)C3CCNCC3C(=O)N(CC4=C(C=CC(=C4)CCOC)Cl)C5CC5)Cl	PGSRKJVMAOWDEC-SXOMAYOGSA-N	No	6.5	645.193	0
12305416	Kaempferitrin			C27H30O14	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	PUPKKEQDLNREIM-YUAAAKSRSA-N	No	-0.1	578.164	0
12166995	GNF-Pf-4347			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-SMHQJORMSA-N	No	3.1	326.199	0
12002176	Butirosin			C21H41N5O12	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N	XEQLFNPSYWZPOW-KRKVEZTKSA-N	No	-7.3	555.275	0
12205921	4-Aminophenol sulfate			C6H9NO5S	C1=CC(=CC=C1N)O.OS(=O)(=O)O	QTDCIMUWVJXQBD-UHFFFAOYSA-N	Yes	NA	207.02	0
12240293	N-phenyl hydroxylamine hydrochloride			C6H8ClNO	C1=CC=C(C=C1)NO.Cl	GRMAAWAXJPMSLR-UHFFFAOYSA-N	Yes	NA	145.029	0
12310796	Indicaxanthin		HMDB0029386	C14H16N2O6	C1CC([N+](=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]	RJIIQBYZGJSODH-UHFFFAOYSA-N	No	0.4	308.101	0
12032282	CINCHONIDINE			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-AREIWFIDSA-N	No	2.7	294.173	0
12444444	TOYOCAMYCIN			C12H13N5O4	C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C#N	XOKJUSAYZUAMGJ-NNXMZFEESA-N	No	-1.6	291.097	0
12303949	Corilagin			C27H22O18	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O	TUSDEZXZIZRFGC-ORQNFNANSA-N	No	0.1	634.081	0
12302237	cafestol			C20H28O3	CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3	DNJVYWXIDISQRD-XOEWVSQDSA-N	No	3.3	316.204	0
12310713	HYODEOXYCHOLIC ACID			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-YKDYRQSKSA-N	No	4.9	392.293	0
12304228	Cucurbitacin D			C30H44O7	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C	SRPHMISUTWFFKJ-JYPBOSKQSA-N	No	2.1	516.309	0
12442966	sporidesmin F			C19H22ClN3O6S	CN1C2C(C(C3(N2C(=O)C(=C)N(C3=O)C)SC)O)(C4=CC(=C(C(=C41)OC)OC)Cl)O	CHLALSASKWYQEZ-UHFFFAOYSA-N	No	0.7	455.092	0
12365161	2,6-Diethylaniline hydrochloride			C10H16ClN	CCC1=C(C(=CC=C1)CC)N.Cl	XCFIHFFLRASFMY-UHFFFAOYSA-N	Yes	NA	185.097	0
12309425	(E,Z,E)-9,11,13-octadecatrienoic acid		HMDB0030963	C18H30O2	CCCCC=CC=CC=CCCCCCCCC(=O)O	CUXYLFPMQMFGPL-MRZTUZPCSA-N	No	6.4	278.225	0
12305419	Kaempferitrin			C27H30O14	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	PUPKKEQDLNREIM-RPSBXBBBSA-N	No	-0.1	578.164	0
12442788	Silydianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-UHFFFAOYSA-N	No	0.8	482.121	0
12310653	Lupanine			C15H24N2O	C1CCN2CC3CC(C2C1)CN4C3CCCC4=O	JYIJIIVLEOETIQ-RFQIPJPRSA-N	No	1.6	248.189	0
12392907	5-Amino-6-hydroxy-2-isopropylamino-1,2,3,4-tetrahydronaphthalene-1-ol			C13H20N2O2	CC(C)NC1CCC2=C(C1O)C=CC(=C2N)O	KAURIVRDBQNCPC-UHFFFAOYSA-N	No	0.9	236.152	0
12302512	Castalagin			C41H26O26	C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	UDYKDZHZAKSYCO-CIBWSTISSA-N	No	0.9	934.071	0
12309767	ergokryptin			C32H41N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	YDOTUXAWKBPQJW-ILXIDXJESA-N	No	2.7	575.311	0
12444852	Vindoline			C25H32N2O6	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-LAVVCGCLSA-N	No	1.3	456.226	0
12310647	alpha-Isolupanine			C15H24N2O	C1CCN2CC3CC(C2C1)CN4C3CCCC4=O	JYIJIIVLEOETIQ-REWJHTLYSA-N	No	1.6	248.189	0
12044558	gamma-Glutamyl-Se-methylselenocysteine			C9H16N2O5Se	C[Se]CC(C(=O)O)NC(=O)CCC(C(=O)O)N	IEFQLTYCECVOLL-NTSWFWBYSA-N	No	NA	312.022	0
12313376	Nimbolide			C27H30O7	CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C	JZIQWNPPBKFOPT-LSYMHUITSA-N	No	2.2	466.199	0
12313416	Nomilin			C28H34O9	CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	KPDOJFFZKAUIOE-MFPNAYRGSA-N	No	2.6	514.22	0
12306674	ANTHRAMYCIN			C16H17N3O4	CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)O)C=CC(=O)N)O	VGQOVCHZGQWAOI-YQRHFANHSA-N	No	0	315.122	0
12311139	Luteolin-6-C-glucoside			C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O	ODBRNZZJSYPIDI-IAAKTDFRSA-N	No	-0.2	448.101	0
12280577	68593-96-4			C16H26BrNO	CCCN(CCC)C1CCC2=C(C1)C=CC=C2O.Br	QHPNEGRNHVBQOB-UHFFFAOYSA-N	Yes	NA	327.12	0
12442789	Silydianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-GBTBOVNGSA-N	No	0.8	482.121	0
12314417	41753-55-3			C44H70O16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	FHKHGNFKBPFJCB-UHFFFAOYSA-N	No	1	854.466	0
12310726	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-OULFJTEQSA-N	No	0.9	615.304	0
12306686	3,7-Dihydroxycholan-24-oic acid			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-GCJQIVLTSA-N	No	4.9	392.293	0
12068910	CHEMBL283791			C6H15O15P3	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	GKDKOMAJZATYAY-GFWFORPUSA-N	No	-7	419.962	0
12309246	diplodiatoxin		HMDB0031471	C18H28O4	CC1CC(C2C(C1)C=C(C(C2(C)C(=O)CCO)C(=O)O)C)C	SFTQDPVLDKOILY-UHFFFAOYSA-N	No	2.3	308.199	0
12095228	401788-98-5			C9H18N2O4S	CCCCN1C=C[N+](=C1)C.COS(=O)(=O)[O-]	MEMNKNZDROKJHP-UHFFFAOYSA-M	Yes	NA	250.099	0
12360660	Cholesteryl acetate			C29H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	XUGISPSHIFXEHZ-GGOZWAHDSA-N	No	9.1	428.365	0
12315376	Stigmast-7-en-3-ol			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	YSKVBPGQYRAUQO-MNMXQYNKSA-N	No	9.1	414.386	0
12302104	Brusatol			C26H32O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	ZZZYHIMVKOHVIH-MWFXHRFLSA-N	No	0.9	520.194	0
12320763	75521-14-1			C5H12ClNO2S	CCOC(=O)C(CS)N.Cl	JFKJWWJOCJHMGV-PGMHMLKASA-N	Yes	NA	185.028	0
12305415	Kaempferitrin			C27H30O14	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	PUPKKEQDLNREIM-UHFFFAOYSA-N	No	-0.1	578.164	0
12313742	Onopordopicrin			C19H24O6	CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)CO	NOZAJYKZMCFNFG-AAMMJOMJSA-N	No	0.9	348.157	0
12476620	4-Androstene-3,17-diol			C19H30O2	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)O	BTTWKVFKBPAFDK-WJWLXVOASA-N	No	3.4	290.225	0
12070709	Isosteviol			C20H30O3	CC12CCC3C4(CCCC(C4CCC3(C1)CC2=O)(C)C(=O)O)C	KFVUFODCZDRVSS-NQYOZRFVSA-N	No	4.3	318.219	0
12015870	fumagillin			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-FKSJYSFPSA-N	No	4	458.23	0
12304613	.alpha.-Thujone			C10H16O	CC1C2CC2(CC1=O)C(C)C	USMNOWBWPHYOEA-WEDXCCLWSA-N	No	2.3	152.12	0
12358652	UNII-L564UMU6CS			C33H42N4O6	CCC1=C(C(=O)NC1CC2=C(C(=C(N2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C	KDCCOOGTVSRCHX-PXQXBSAQSA-N	No	1.6	590.31	0
12358996	LASIOCARPINE			C21H33NO7	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O	QHOZSLCIKHUPSU-BLHNHVMESA-N	No	0.5	411.226	0
12304094	apigenin-7-O-beta-D-glucopyranoside			C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O	KMOUJOKENFFTPU-RSRIQPTJSA-N	No	-0.1	432.106	0
12336492	2211-57-6			C10H15N3O2	CC(=O)O.C1=CC=C(C=C1)CN=C(N)N	VRRLMHJRNFXPRI-UHFFFAOYSA-N	Yes	NA	209.116	0
12305763	aloin			C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-GCLVLASRSA-N	No	-0.1	418.126	0
12073158	Madecassic acid			C30H48O6	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O	PRAUVHZJPXOEIF-UQPQHHFRSA-N	No	4.4	504.345	0
12456033	16219-75-3			C9H12	CC=C1CC2CC1C=C2	OJOWICOBYCXEKR-WHZSQGQPSA-N	No	2.2	120.094	0
12305858	AMBREIN			C30H52O	CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(C)C	BIADSXOKHZFLSN-RMCJHQKMSA-N	No	9.6	428.402	0
12196763	triphenylphosphine hydrochloride			C18H16ClP	C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.Cl	AVCVDUDESCZFHJ-UHFFFAOYSA-N	Yes	NA	298.068	0
12446853	2-(3-hydroxyphenyl)propanoic acid			C9H10O3	CC(C1=CC(=CC=C1)O)C(=O)O	BYRVXROVZBYNOZ-UHFFFAOYSA-N	No	1.4	166.063	0
12313740	Ononin			C22H22O9	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O	MGJLSBDCWOSMHL-JQQDRUSQSA-N	No	1	430.126	0
12254721	CINCHONIDINE			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-CZHSWUJBSA-N	No	2.7	294.173	0
12304109	Costunolide			C15H20O2	CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C	HRYLQFBHBWLLLL-NNHLIDDTSA-N	No	2.1	232.146	0
12364938	(1S)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride			C10H13ClO3	CC1(C2(CCC1(OC2=O)C(=O)Cl)C)C	PAXWODJTHKJQDZ-QVDQXJPCSA-N	No	2.3	216.055	0
12302012	UNII-8UZ228S117			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-LFWCVFAXSA-N	No	-4.7	342.116	0
12358959	Neoxanthin			C40H56O4	CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C	PGYAYSRVSAJXTE-VFRGYANNSA-N	No	8.7	600.418	0
12305974	Periplocymarin			C30H46O8	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O	XRWQBDJPMXRDOQ-YUUDFPFBSA-N	No	1.2	534.319	0
12313185	Neoline			C24H39NO6	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC	XRARAKHBJHWUHW-ZFXANWIISA-N	No	-0.1	437.278	0
12070223	4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol			C29H50O	CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C	FYHRVINOXYETMN-QGBOJXOESA-N	No	8.8	414.386	0
12231984	3-Aminophenol hydrochloride			C6H8ClNO	C1=CC(=CC(=C1)O)N.Cl	DCBCSMXGLXAXDM-UHFFFAOYSA-N	Yes	NA	145.029	0
12150498	UNII-77U6C4OLOR			C21H32O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O	AWWCEQOCFFQUKS-LCGKLAOVSA-N	No	0.8	364.225	0
12305829	BETA-AMANITIN			C39H53N9O15S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	IEQCUEXVAPAFMQ-PAGZTURKSA-N	No	-3.8	919.338	0
12315259	SANTALOL			C15H24O	CC(=CCCC1(C2CCC(C2)C1=C)C)CO	OJYKYCDSGQGTRJ-INLOORNJSA-N	No	4	220.183	0
12309449	delta-Elemene			C15H24	CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C	MXDMETWAEGIFOE-CABCVRRESA-N	No	5.3	204.188	0
12201869	Nitidine nitrate			C21H18N2O7	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[N+](=O)([O-])[O-]	BLCRURUYTFNHHX-UHFFFAOYSA-N	Yes	NA	410.111	0
12195997	Sintamil			C18H20ClN3O4	CN(C)CCCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)[N+](=O)[O-].Cl	QQYWZPWIDBROOG-UHFFFAOYSA-N	Yes	NA	377.114	0
12302513	Castalagin			C41H26O26	C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	UDYKDZHZAKSYCO-JLQXGYSZSA-N	No	0.9	934.071	0
12314226	2E-Phytenoic acid			C20H38O2	CC(C)CCCC(C)CCCC(C)CCCC(=CC(=O)O)C	WDWBNNBRPVEEOD-PFXVRADUSA-N	No	8.4	310.287	0
12399560	NORBORMIDE			C33H25N3O3	C1=CC=C(C=C1)C(=C2C3C=C(C2C4C3C(=O)NC4=O)C(C5=CC=CC=C5)(C6=CC=CC=N6)O)C7=CC=CC=N7	DNTHHIVFNQZZRD-CYYJNZCTSA-N	No	3.1	511.19	0
12314510	Pristinamycin IIA			C28H35N3O7	CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	DAIKHDNSXMZDCU-UDOJNPIRSA-N	No	2.5	525.248	0
12309644	Progoitrin		HMDB0034071	C11H19NO10S2	C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O	MYHSVHWQEVDFQT-KPKJPENVSA-N	No	-1.9	389.045	0
12314153	3-Phenylserine		HMDB0002184	C9H11NO3	C1=CC=C(C=C1)C(C(C(=O)O)N)O	VHVGNTVUSQUXPS-JAMMHHFISA-N	No	-2.5	181.074	0
12306807	Angustifoline			C14H22N2O	C=CCC1C2CC(CN1)C3CCCC(=O)N3C2	VTIPIBIDDZPDAV-ZDEQEGDKSA-N	No	1.4	234.173	0
12000799	Verproside			C22H26O13	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O	DBUOUVZMYWYRRI-YWEKDMGLSA-N	No	-1.7	498.137	0
12313193	Pectolinarin			C29H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O	DUXQKCCELUKXOE-QGHHYAJHSA-N	No	-0.5	622.19	0
12310829	Isochlorogenic acid			C16H18O9	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	CWVRJTMFETXNAD-PNQZTZQXSA-N	No	-0.4	354.095	0
12227114	Coprostanone			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	PESKGJQREUXSRR-MVARVOABSA-N	No	8.9	386.355	0
12302172	Butirosin B	C17586		C21H41N5O12	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N	XEQLFNPSYWZPOW-HBYCGHPUSA-N	No	-7.3	555.275	0
12309276	6871-44-9			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-MLIPYVIESA-N	No	0.7	385.213	1
12304275	Curcumenol			C15H22O2	CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O	ISFMXVMWEWLJGJ-JURCDPSOSA-N	No	2.2	234.162	0
12011963	Basic red 46			C18H21BrN6	CN1C(=[N+](C=N1)C)N=NC2=CC=C(C=C2)N(C)CC3=CC=CC=C3.[Br-]	SYHRPJPCZWZVSR-UHFFFAOYSA-M	Yes	NA	400.101	0
12293100	4-(methyl)benzylamine hydrochloride			C8H12ClN	CC1=CC=C(C=C1)CN.Cl	DVWNWBOKPLHBAP-UHFFFAOYSA-N	Yes	NA	157.066	0
12305144	Phellodendrine			C20H24NO4+	C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC	RBBVPNQTBKHOEQ-UHFFFAOYSA-O	No	2.6	342.171	1
12870589	ethyl 3-hydroxypropanoate			C5H10O3	CCOC(=O)CCO	UKDLORMZNPQILV-UHFFFAOYSA-N	No	-0.3	118.063	0
12598931	UNII-GDV888123I			C16H16ClN3O3S	CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N	NDDAHWYSQHTHNT-JTQLQIEISA-N	No	2.9	365.06	0
12970141	SCHEMBL67880			C20H31NO3	CCN(CC)CCOC1CCCC1(C2=CC=CC=C2)C(=O)OCC	NAIXYLLFFJWMGY-UHFFFAOYSA-N	No	3.5	333.23	0
12757149	Nitrosyl acetate			C2H3NO3	CC(=O)ON=O	RHMRKSLUXZLPMB-UHFFFAOYSA-N	No	-0.2	89.011	0
12571735	o-(4-chlorophenyl)hydroxylamine			C6H6ClNO	C1=CC(=CC=C1ON)Cl	HSWPRGXFWCEPCF-UHFFFAOYSA-N	No	2	143.014	0
12831281	(S)-AZELASTINE			C22H24ClN3O	CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl	MBUVEWMHONZEQD-SFHVURJKSA-N	No	4.4	381.161	0
12905061	Archaeol	C13863		C43H88O3	CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C	ISDBCJSGCHUHFI-DHYROEPTSA-N	No	17.2	652.673	0
12518684	(R)-Propyl 2-amino-3-mercaptopropanoate			C6H13NO2S	CCCOC(=O)C(CS)N	AZDDIYKMQFIXBW-YFKPBYRVSA-N	No	0.4	163.067	0
12665107	45998-43-4			C10H9ClN+	C[N+]1=C(C=CC2=CC=CC=C21)Cl	BTGAPGLGVRNSDV-UHFFFAOYSA-N	No	3.3	178.042	1
12588705	74683-31-1			C13H9NO2	CC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2	MBUQZPRLVIONQP-UHFFFAOYSA-N	No	1.8	211.063	0
12613688	5-Mercapto-2-pentanone			C5H10OS	CC(=O)CCCS	ZNHQFCJLFKKUNA-UHFFFAOYSA-N	No	0.5	118.045	0
12709302	4-hydroxyproline ethyl ester			C7H13NO3	CCOC(=O)C1CC(CN1)O	JMHQESARJMGVCZ-GDVGLLTNSA-N	No	-0.4	159.09	0
12997542	NA			C13H18O4	CC(C)OCC(CC1=CC2=C(C=C1)OCO2)O	TXOUXXITDXQNHQ-UHFFFAOYSA-N	No	2.2	238.121	0
12955778	SCHEMBL289374			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-ICIWIESVSA-N	No	7.4	402.35	0
12726603	3-Methyltetrahydrophthalic anhydride			C9H10O3	CC1CC=CC2C1C(=O)OC2=O	LWMIDUUVMLBKQF-UHFFFAOYSA-N	No	1.3	166.063	0
12672728	tetradecane-6,9-dione			C14H26O2	CCCCCC(=O)CCC(=O)CCCCC	FNRBESAVUXLPQB-UHFFFAOYSA-N	No	3.4	226.193	0
12795574	79741-17-6			C14H20N2O3S2	C1=CC=NC(=C1)SSCCC(=O)NCCCCCC(=O)O	KPFOKUHANTWLRQ-UHFFFAOYSA-N	No	1.5	328.092	0
12598279	SCHEMBL4273858			C6H8N2O3	CCC1=C(NC(=O)NC1=O)O	YZVWMDRPMMSUCO-UHFFFAOYSA-N	No	-0.3	156.053	0
12575820	1,4-DIBROMOHEXANE			C6H12Br2	CCC(CCCBr)Br	PZPWGUJTIZXBKR-UHFFFAOYSA-N	No	3.4	243.929	0
12899825	SCHEMBL1921435			C15H19NO9S	CC(=O)OCC1C(C(C(C(O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C	WOWNQYXIQWQJRJ-HHHGZCDHSA-N	No	1.2	389.078	0
12565502	1-methyl-1,2-dihydropyridine			C6H9N	CN1CC=CC=C1	HZONRRHNQILCNO-UHFFFAOYSA-N	No	1.3	95.073	0
12603038	1,3,5-trimethylenecyclohexane			C9H12	C=C1CC(=C)CC(=C)C1	XFMBDDKBMWOUIZ-UHFFFAOYSA-N	No	2.1	120.094	0
12997540	NA			C11H14O4	COCC(CC1=CC2=C(C=C1)OCO2)O	GMZYUECCDYFFCH-UHFFFAOYSA-N	No	1.4	210.089	0
12591339	4-(2-Aminoethyl)-2-ethoxyphenol			C10H15NO2	CCOC1=C(C=CC(=C1)CCN)O	UIUMGHFVRJSGKY-UHFFFAOYSA-N	No	0.6	181.11	0
12944422	SCHEMBL11766266			C5H10N2O3S	C(C(C(=O)NCC(=O)O)N)S	ZUKPVRWZDMRIEO-GSVOUGTGSA-N	No	-3.7	178.041	0
12686685	44396-45-4			C3H5NO2	CC(=O)CN=O	XIOSHRWCAJCXKL-UHFFFAOYSA-N	No	-0.5	87.032	0
12799471	NA			C11H22NO5+	C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCO	ZFJOZGQNTJRPDE-UHFFFAOYSA-O	No	-0.7	248.15	1
12899503	CHEMBL160357			C23H29N3O2	C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=CC=CC=C4	USIMZAIRLDAIQJ-UHFFFAOYSA-N	No	3.4	379.226	0
12522353	4421-32-3			C11H14	C1C2C3CC4C1C5C2CC3C45	SXGVYASPCBBKMF-UHFFFAOYSA-N	No	2.8	146.11	0
12626561	UNII-C918IS60W6			C11H16BrNO2	CC(CC1=CC(=C(C=C1OC)Br)OC)N	FXMWUTGUCAKGQL-SSDOTTSWSA-N	No	2.6	273.036	0
12677274	(2-aminoethyl)(pyridin-2-ylmethyl)amine			C8H13N3	C1=CC=NC(=C1)CNCCN	JAOSYYPULNBONK-UHFFFAOYSA-N	No	-0.7	151.111	0
12714614	1-cyano-2-methylsulphinylethane			C4H7NOS	CS(=O)CCC#N	SWOYGFSKKVOVPQ-UHFFFAOYSA-N	No	-1	117.025	0
12708988	1,1,1-trichlorooctane			C8H15Cl3	CCCCCCCC(Cl)(Cl)Cl	IXCRAQXMVMLLNZ-UHFFFAOYSA-N	No	5.5	216.024	0
12917652	N-ACETYL ALPHA-MURAMIC ACID			C11H19NO8	CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C	MNLRQHMNZILYPY-IWLMJBTDSA-N	No	-2.1	293.111	0
12997541	NA			C13H18O4	CCCOCC(CC1=CC2=C(C=C1)OCO2)O	UHFHYPUGPXFPJY-UHFFFAOYSA-N	No	2.3	238.121	0
12957530	CHEMBL146090			C19H18N2O2	C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)OCC4=CC=CC=C4	PSTDRLUXXSVTJJ-UHFFFAOYSA-N	No	2.9	306.137	0
12540011	26156-26-3			C14H10Cl4	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(Cl)(Cl)Cl)Cl	VGGNOTHDKVDCHR-UHFFFAOYSA-N	No	5.7	319.951	0
12731439	2-methyleneoctanoic acid			C9H16O2	CCCCCCC(=C)C(=O)O	DJDGWVCBUNYBOO-UHFFFAOYSA-N	No	3.4	156.115	0
12658898	42761-68-2			C2H5O3S-	CCOS(=O)[O-]	VOTNXLNTNMCSTJ-UHFFFAOYSA-M	No	-0.3	108.996	-1
12599998	2-Butyn-1-amine			C4H7N	CC#CCN	YLBIBZCIFHPPKA-UHFFFAOYSA-N	No	-0.1	69.058	0
12547651	(methyl)isobutyl ketone			C11H22O	CC(C)C(C)C(=O)C(C)C(C)C	ZBMSFKXADBICML-UHFFFAOYSA-N	No	3.6	170.167	0
12629702	(3,5,6-trimethylpyrazin-2-yl)methanol			C8H12N2O	CC1=C(N=C(C(=N1)C)CO)C	LAXOCXPBJXIBHO-UHFFFAOYSA-N	No	0.1	152.095	0
12524104	Nonylphosphine			C9H21P	CCCCCCCCCP	OYFFQMKVQYLFTC-UHFFFAOYSA-N	No	4.6	160.138	0
12717597	SCHEMBL503789			C9H10O4	COC1=CC=CC(=C1)C(C(=O)O)O	YTRUJRPALUALSN-MRVPVSSYSA-N	No	0.8	182.058	0
12532769	Cholest-4-ene			C27H46	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CCCCC34C)C	YWHWYTRNKBGSRE-HKQCOZBKSA-N	No	10.1	370.36	0
12877547	64838-54-6			C9H15NO3S	CC(CS)C(=O)N1CCCC1C(=O)O	FAKRSMQSSFJEIM-MLWJPKLSSA-N	No	0.3	217.077	0
12595090	Benzenediazonium, dichloro-			C6H3Cl2N2+	C1=CC(=C(C(=C1)Cl)Cl)[N+]#N	SJBYGFDYNQPADT-UHFFFAOYSA-N	No	3.8	172.967	1
12675725	glycine chloride			C2H4ClNO	C(C(=O)Cl)N	WCBVOPMSONYWEB-UHFFFAOYSA-N	No	-0.1	92.998	0
12943215	NA			C28H44O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C	VXXYBTPCVZYVKO-WUYCRTRWSA-N	No	8.5	396.339	0
12616564	AcOCl			C2H3ClO2	CC(=O)OCl	ZFDLFHQAGYPRBY-UHFFFAOYSA-N	No	0.9	93.982	0
12854716	Deacetyl Ketoconazole			C24H26Cl2N4O3	C1CN(CCN1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	LOUXSEJZCPKWAX-URXFXBBRSA-N	No	4.4	488.138	0
12688707	amino 4-phosphono valeric acid			C5H12NO5P	CC(CC(C(=O)O)N)P(=O)(O)O	PQBJVRCZELANII-UHFFFAOYSA-N	No	-4.4	197.045	0
12933925	Coumaraz-2-one			C8H5NO2	C1=CC=C2C(=C1)C=NC(=O)O2	BIXMBBKKPTYJEK-UHFFFAOYSA-N	No	1.3	147.032	0
12527162	SCHEMBL8622727			C25H22N2	C1=CC=C(C=C1)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC4=CC=CC=C4	QPTXXXNKPBWYCC-UHFFFAOYSA-N	No	6.9	350.178	0
12971800	CEFTRIAXONE SODIUM			C18H16N8Na2O7S3	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+].[Na+]	FDRNWTJTHBSPMW-UYIJMJIKSA-L	Yes	NA	598.01	0
12598310	norgestrel			C21H28O2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	WWYNJERNGUHSAO-XZCODKSBSA-N	No	3.3	312.209	0
12812550	nogalamycin			C39H49NO16	CC1C(C(C(C(O1)OC2CC(C(C3=C2C(=C4C(=C3)C(=O)C5=C6C(=CC(=C5C4=O)O)C7(C(C(C(C(O6)O7)O)N(C)C)O)C)O)C(=O)OC)(C)O)OC)(C)OC)OC	KGTDRFCXGRULNK-OSOIFZHCSA-N	No	1.1	787.305	0
12617365	(1S,3S)-(R)-Cyano(3-phenoxyphenyl)methyl 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate			C22H19Cl2NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	KAATUXNTWXVJKI-FDYSRKEFSA-N	No	6	415.074	0
12806382	Calcium palmitate			C32H62CaO4	CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]	HRBZRZSCMANEHQ-UHFFFAOYSA-L	Yes	NA	550.427	0
12900288	bleomycin B2			C55H84N20O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O	NBLHOLNNKJBEDC-XYYLIGABSA-N	No	-9.3	1424.556	0
12912923	monensin			C36H62O11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C	GAOZTHIDHYLHMS-ZHWDXKHISA-N	No	4.2	670.429	0
12960076	Hydroxycotinine			C10H12N2O2	CN1C(CC(C1=O)O)C2=CN=CC=C2	XOKCJXZZNAUIQN-BDAKNGLRSA-N	No	-0.9	192.09	0
12774278	Magnesium L-aspartate			C4H5MgNO4	C(C(C(=O)[O-])N)C(=O)[O-].[Mg+2]	NFFJLMKHRCXLJO-DKWTVANSSA-L	Yes	NA	155.007	0
12895045	24r,25-Dihydroxycholecalciferol			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-LZBDHLIPSA-N	No	5	416.329	0
12986439	mefloquine			C17H16F6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	XEEQGYMUWCZPDN-CVRLYYSRSA-N	No	3.6	378.117	0
12822641	Tallysomycin B			C62H98N20O26S2	CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCNCCCCN)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N	JBMBADLYKKSXRS-LDHHCIQZSA-N	No	-12.4	1602.64	0
12806448	Calcitriol lactone			C27H40O5	CC(CC1CC(C(=O)O1)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	WMYIVSWWSRCZFA-NLHUOOJMSA-N	No	3.9	444.288	0
12971804	cefotaxime			C16H17N5O7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	GPRBEKHLDVQUJE-FMXWCYLFSA-N	No	-1.4	455.057	0
12814873	Dihydroartemisinin			C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-OXRDZOJWSA-N	No	2.5	284.162	0
12821051	Alarelin (Acetate)			C60H86N16O16	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O.CC(=O)O	DPWSRXJWCYEGIV-PFHUABGLSA-N	Yes	NA	1286.641	0
12546498	UNII-1I0Q98V2I5			C17H23NO2	CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2	WDEFBBTXULIOBB-DOTOQJQBSA-N	No	3.1	273.173	0
12569591	Norchlordiazepoxide			C15H13Cl2N3O	C1C(=N)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl.Cl	GINCZJQEGDBNGJ-UHFFFAOYSA-N	Yes	NA	321.044	0
12805573	Trapencaine			C22H34N2O3	CCCCCOC1=CC=CC(=C1)NC(=O)OC2CCCCC2N3CCCC3	HVYGHQWGUABUST-UHFFFAOYSA-N	No	5.1	374.257	0
12918768	Prednisolut			C25H32O8	CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C)O	APGDTXUMTIZLCJ-RRDJUGERSA-N	No	1.8	460.21	0
12883620	Milbemycin D			C33H48O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C(C)C	BWCRYQGQPDBOAU-DQBKTUBTSA-N	No	4.1	556.34	0
12780142	Grisorixin			C40H68O10	CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(C)O)C)C)C)C)C)OC	ZITSQIZMRMDQLE-SJSJOXFOSA-N	No	6.6	708.481	0
12873460	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-COAIWJCTSA-N	No	1	915.519	0
12998568	benzylamine hydrobromide			C7H10BrN	C1=CC=C(C=C1)CN.Br	QJFMCHRSDOLMHA-UHFFFAOYSA-N	Yes	NA	187	0
12866477	18alpha-Carbenoxolone			C34H50O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	OBZHEBDUNPOCJG-LTMGWWHLSA-N	No	6.4	570.356	0
12877169	D-Phenothrin			C23H26O3	CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C	SBNFWQZLDJGRLK-LBAQZLPGSA-N	No	6.2	350.188	0
12875216	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-UKHQFLBFSA-N	No	-1.2	804.378	0
12850418	Carbacyclic PGI2			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	XZFRIPGNUQRGPI-VNKSKBOTSA-N	No	3.2	350.246	0
12788536	ERYTHROMYCIN STEARATE			C55H103NO15	CCCCCCCCCCCCCCCCCC(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	YAVZHCFFUATPRK-UHFFFAOYSA-N	Yes	NA	1017.733	0
12851498	enprostil			C23H28O6	COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O	PTOJVMZPWPAXER-GOJYPUSESA-N	No	1.3	400.189	0
12677388	1828-76-8			C9H8O3	CC1(C2=CC=CC=C2C(=O)O1)O	NXTNWTAZYOVOGN-UHFFFAOYSA-N	No	0.8	164.047	0
12959501	Esorubicin			C27H29NO10	CC1CC(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N	ITSGNOIFAJAQHJ-IPXJKYAYSA-N	No	2.2	527.179	0
12962722	UNII-HN9TZR2O9V			C44H61N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)O	SXYIOPJBWYQZRQ-DKTXOJPGSA-N	No	-5.8	1027.4	0
12831262	Nocardicin A			C23H24N4O9	C1C(C(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=NO)C3=CC=C(C=C3)OCCC(C(=O)O)N	CTNZOGJNVIFEBA-JATCHWAJSA-N	No	-1.1	500.154	0
12831572	Aclacinomycin B			C42H51NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O	RQHZAASWYUEYCJ-XJCIDXKFSA-N	No	3.8	809.326	0
12736472	4207-56-1			C9H14Br3N-2	C[N+](C)(C)C1=CC=CC=C1.[Br-].[Br-].[Br-]	VVHZJARZKKLEOT-UHFFFAOYSA-K	Yes	NA	374.866	-2
12883609	Amicarbalide isetionate			C19H28N6O9S2	C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=N)N)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O	PWUMRNFCZFZXAE-UHFFFAOYSA-N	Yes	NA	548.136	0
12849411	633-29-4			C20H28O4	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)O)O)C	WOUANBAHNXSTSL-VRYCVARASA-N	No	3	332.199	0
12567224	Manganese acetylacetonate			C15H21MnO6	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Mn+3]	HYZQBNDRDQEWAN-LNTINUHCSA-K	Yes	NA	352.072	0
12961637	Acid Red 91			C20H6Br2N2Na2O9	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])[O-])Br)Br)[O-])[N+](=O)[O-].[Na+].[Na+]	QGAYMQGSQUXCQO-UHFFFAOYSA-L	Yes	NA	623.821	0
12998382	UNII-6UNL5N70NU			C9H12ClNO	CN(C)C1=CC=C(C=C1)C=O.Cl	VYESKEPTROXHGX-UHFFFAOYSA-N	Yes	NA	185.061	0
12566815	Methyl jasmonate			C13H20O3	CCC=CCC1C(CCC1=O)CC(=O)OC	GEWDNTWNSAZUDX-BXXZLRJFSA-N	No	1.9	224.141	0
12800099	deoxyadenosine			C10H13N5O3	C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O	OLXZPDWKRNYJJZ-XVMARJQXSA-N	No	-0.5	251.102	0
12957132	57404-51-0			C11H9NO2	CNC1=CC(=O)C(=O)C2=CC=CC=C21	BPGSNZXXCCSOAN-UHFFFAOYSA-N	No	1.2	187.063	0
12850042	Geraniin			C41H28O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	JQQBXPCJFAKSPG-HZRVCEIXSA-N	No	-0.6	952.082	0
12782944	Dihydrocyclosporin D			C63H115N11O12	CCCCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C)O	GEUKOOCPPICVTB-JJQYVJLWSA-N	No	8.6	1217.873	0
12989697	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-ZVLHXZHOSA-N	No	0.6	408.142	0
12625680	942-51-8			C10H16ClNO2	CC(C(C1=CC=C(C=C1)O)O)NC.Cl	ICBZSKCTKKUQSY-YUWZRIFDSA-N	Yes	NA	217.087	0
12850912	Bifluranolum			C17H18F2O2	CCC(C1=CC(=C(C=C1)O)F)C(C)C2=CC(=C(C=C2)O)F	RDVXUHOSYIBGBT-ZWNOBZJWSA-N	No	4.8	292.127	0
12877767	Cefetamet pivoxyl			C20H25N5O7S2	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C	DASYMCLQENWCJG-BHGWPJFGSA-N	No	3.3	511.12	0
12780153	Alborixin			C48H84O14	CCC1C(CCC(O1)C2(CC(C(O2)(C3(CCC(O3)C(C4(C(CC(C(O4)CC5(C(CCC(O5)C(C)C(CC6C(CC(C(O6)C(C)C(=O)O)C)C)O)C)O)C)C)O)O)C)O)C)C)(C)O	WWDHGOLBPBWCNJ-ZXHLYBGISA-N	No	5.6	884.586	0
12985309	6-Bromopenicillanic acid			C8H10BrNO3S	CC1(C(N2C(S1)C(C2=O)Br)C(=O)O)C	DAVPSCAAXXVSFU-FLAGSPETSA-N	No	1.9	278.956	0
12997926	2-Phenylaminoadenosine			C16H18N6O4	C1=CC=C(C=C1)NC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	SCNILGOVBBRMBK-JDTTZNEISA-N	No	0.8	358.139	0
12874922	Glyvenol			C29H34O6	CCOC1C(C(C(O1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O	ULLNJSBQMBKOJH-JPHCZMGXSA-N	No	3.9	478.236	0
12550248	amine carbamate			CH6N2O2	C(=O)(N)O.N	BVCZEBOGSOYJJT-UHFFFAOYSA-N	Yes	NA	78.043	0
12851575	4-Methylsalinomycin			C43H72O11	CCC(C1C(CC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C)C(=O)O	VHKXXVVRRDYCIK-OPURQOLSSA-N	No	6.2	764.507	0
12816693	5alpha-Dihydrocortisol			C21H32O5	CC12CCC(=O)CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	ACSFOIGNUQUIGE-SERXDUEGSA-N	No	2.1	364.225	0
12899069	Dihydroergocryptine			C32H43N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	PBUNVLRHZGSROC-CYUUZLSDSA-N	No	3.1	577.326	0
12822639	Tallysomycin A			C68H110N22O27S2	CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCC(CC(=O)NCCCNCCCCN)N)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N	VUPBDWQPEOWRQP-XWDPCKRMSA-N	No	-13.3	1730.735	0
12850045	Geraniin			C41H28O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	JQQBXPCJFAKSPG-CIVDFBAVSA-N	No	-0.6	952.082	0
12998433	4-FLUOROANILINE HYDROCHLORIDE			C6H7ClFN	C1=CC(=CC=C1N)F.Cl	RQCWFLTXPVGHLK-UHFFFAOYSA-N	Yes	NA	147.025	0
12877858	Sporaricin E			C15H32N4O4	CC(C1CCC(C(O1)OC2C(CC(C(C2O)NC)OC)N)N)N	YGRYQFMCQIZSDG-RSAZALMYSA-N	No	-2.5	332.242	0
12896796	Helicid			C13H16O7	C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O	OLZAGZCCJJBKNZ-SYLRKERUSA-N	No	-0.9	284.09	0
12826271	13617-98-6			C6H3Cl3N2	C1=CC(=C(C=C1Cl)Cl)[N+]#N.[Cl-]	KGSWETKVKNOADH-UHFFFAOYSA-M	Yes	NA	207.936	0
12573515	UNII-8L6YOO859V			C10H10BrCl2O4P	COP(=O)(OC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl	LOOAGTDYKNUDBZ-POHAHGRESA-N	No	2.4	373.888	0
12998426	624-19-1			C6H7BrClN	C1=CC(=CC=C1N)Br.Cl	XOZVXONHRZDFDW-UHFFFAOYSA-N	Yes	NA	206.945	0
12831263	Nocardicin B			C23H24N4O9	C1C(C(=O)N1C(C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=NO)C3=CC=C(C=C3)OCCC(C(=O)O)N	CTNZOGJNVIFEBA-AYPKCPBQSA-N	No	-1.1	500.154	0
12797285	Captopril disulfide			C18H28N2O6S2	CC(CSSCC(C)C(=O)N1CCCC1C(=O)O)C(=O)N2CCCC2C(=O)O	ZWKRXBCJAUKDCI-UHFFFAOYSA-N	No	1.1	432.139	0
12539567	triphenyl(phenylethynyl)phosphonium bromide			C26H20BrP	C1=CC=C(C=C1)C#CP(C2=CC=CC=C2)(C3=CC=CC=C3)(C4=CC=CC=C4)Br	DGMDCIMGWTWFLC-UHFFFAOYSA-N	No	7.7	442.049	0
12814879	Deoxyartemisinin			C15H22O4	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(O4)C)C	ZQGMLVQZBIKKMP-NNWCWBAJSA-N	No	2.7	266.152	0
13347754	2,3-dihydropyridine			C5H7N	C1CN=CC=C1	NZHIIDNOLFOHSG-UHFFFAOYSA-N	No	0.2	81.058	0
13081071	4-Thiazolol, 2-mercapto-			C3H3NOS2	C1=C(NC(=S)S1)O	FCLPKVGYPVJJJH-UHFFFAOYSA-N	No	0.7	132.966	0
13091120	SCHEMBL8146654			C5H11NOS	CSCCC(C=O)N	AMRLMYBWZLIJPE-UHFFFAOYSA-N	No	-0.1	133.056	0
13093775	SCHEMBL242535			C21H20O11	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	PEFNSGRTCBGNAN-MKJMBMEGSA-N	No	0.5	448.101	0
13073350	77-52-1			C30H48O3	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O	WCGUUGGRBIKTOS-JJWDWEPMSA-N	No	7.3	456.36	0
13258914	Miquelianin			C21H18O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	DUBCCGAQYVUYEU-MBIBTLSJSA-N	No	0.6	478.075	0
13267946	Dihydrotestosteronpropionat			C22H34O3	CCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	XTAARPJDFFXHGH-QAAWCIBZSA-N	No	4.7	346.251	0
13020211	SCHEMBL3706			C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	WBWWGRHZICKQGZ-FBJWDKEHSA-N	No	2.2	515.292	0
13489094	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose		HMDB0012254	C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O	FTNIPWXXIGNQQF-DWTFCAFKSA-N	No	-11.2	828.275	0
13442645	NONYLUREA			C10H22N2O	CCCCCCCCCNC(=O)N	UWOOQFOHVDZTOD-UHFFFAOYSA-N	No	2.9	186.173	0
13316132	2-(Methylamino)ethanal		HMDB0142435	C3H7NO	CNCC=O	KZMQZFPRPILIHO-UHFFFAOYSA-N	No	-0.7	73.053	0
13224548	CHEMBL314959			C10H13BrN4O2	CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br	JCAIYNMCEMWPAD-UHFFFAOYSA-N	No	2.5	300.022	0
13141646	2,3-Dinitrosobutanbildung			C4H8N2O2	CC(C(C)N=O)N=O	WTPHDERCPWEBOS-UHFFFAOYSA-N	No	-0.3	116.059	0
13105764	SCHEMBL6907817			C15H13NO2	C1C(=O)NC2=CC=CC=C2C(O1)C3=CC=CC=C3	WAFRHLZJKULCJU-UHFFFAOYSA-N	No	2.2	239.095	0
13341191	Phe-Tyr		HMDB0029007	C18H20N2O4	C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N	FSXRLASFHBWESK-UHFFFAOYSA-N	No	-1.7	328.142	0
13191856	3,7-Dihydroxy-12-oxocholan-24-oic acid			C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)O)C	MIHNUBCEFJLAGN-OTXCGRBVSA-N	No	3.3	406.272	0
13011456	1-hydroxy-5,5-dimethylpyrrolidin-2-one			C6H11NO2	CC1(CCC(=O)N1O)C	WGKOUOGONMGVSU-UHFFFAOYSA-N	No	-0.1	129.079	0
13313077	SCHEMBL22761			C20H35NO13	C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO	JARYYMUOCXVXNK-UHFFFAOYSA-N	No	-6.3	497.211	0
13130216	t-butyl-4-hydroxytoluene			C11H16O	CC1=C(C=C(C=C1)O)C(C)(C)C	OBYOFMNDYOOIPV-UHFFFAOYSA-N	No	3.5	164.12	0
13034438	NA			C15H18N4O3	C1=CC=C(C=C1)C(=O)NCCNC(CC2=CN=CN2)C(=O)O	MSGBZGFUCGDVNN-ZDUSSCGKSA-N	No	-1.8	302.138	0
13046681	2,2-dimethoxy-2-phenylethan-1-amine			C10H15NO2	COC(CN)(C1=CC=CC=C1)OC	SNHNHEMULPNHGU-UHFFFAOYSA-N	No	1.4	181.11	0
13418281	2,3,5-Hexanetrione			C6H8O3	CC(=O)CC(=O)C(=O)C	POASQEFMMPWSLD-UHFFFAOYSA-N	No	-0.6	128.047	0
13388558	Calcium L-Threonate			C8H14CaO10	C(C(C(C(=O)[O-])O)O)O.C(C(C(C(=O)[O-])O)O)O.[Ca+2]	ZJXGOFZGZFVRHK-BALCVSAKSA-L	Yes	NA	310.021	0
13284084	phenylmethylketene			C9H8O	C1=CC=C(C=C1)CC=C=O	NQYLGSSWJYKDDI-UHFFFAOYSA-N	No	2.9	132.058	0
13276494	CHEMBL100041			C4H13NO6P2	C(CC(P(=O)(O)O)P(=O)(O)O)CN	FABBYIJYNBEZOO-UHFFFAOYSA-N	No	-5.8	233.022	0
13041565	Guanidine, N-2-pyridinyl-			C6H8N4	C1=CC=NC(=C1)N=C(N)N	NVDXVBPBFJKQJG-UHFFFAOYSA-N	No	-0.3	136.075	0
13470435	ergosta-5,24(28)-diene-3,20,26-triol			C27H44O8	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(CO)O)O)O)O	RRCGNPRHZQPOOT-IGFIPGLYSA-N	No	-0.6	496.304	0
13292816	SCHEMBL483642			C5H16NO7P2+	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)O	ADIFCEAGUXFWKQ-UHFFFAOYSA-O	No	-2.6	264.04	1
13192765	Suc-L-Ala-L-Tyr-L-Leu-L-Val-pNA			C33H44N6O10	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C)NC(=O)CCC(=O)O	PDADEQNFOLSOKM-JJYGQQETSA-N	No	2.9	684.312	0
13161879	SCHEMBL6853902			C9H10O2	C1C2C=CC1C(C2C=O)C=O	UYNITBWLFPWZLE-UHFFFAOYSA-N	No	0.2	150.068	0
13434407	Diphenylcyclopropanon			C15H12O	C1=CC=C(C=C1)C2C(C2=O)C3=CC=CC=C3	IZXJEMNYOPILPT-UHFFFAOYSA-N	No	3.1	208.089	0
13267551	Iminodicarbonsaure			C2H3NO4	C(=O)(NC(=O)O)O	BUZRUIZTMOKRPB-UHFFFAOYSA-N	No	0.6	105.006	0
13348444	m-trifluoromethyl-diphenyl diselenide			C13H9F3Se2	C1=CC=C(C=C1)[Se][Se]C2=CC=CC(=C2)C(F)(F)F	RXLAZJKMWZATEV-UHFFFAOYSA-N	No	NA	381.899	0
13074915	27479-68-1			C14H10O4	C1=CC=C(C=C1)C2=C(C(=CC=C2)C(=O)O)C(=O)O	HSSYVKMJJLDTKZ-UHFFFAOYSA-N	No	2.4	242.058	0
13149218	1-tert-Butylpiperidine			C9H19N	CC(C)(C)N1CCCCC1	RSVIUCBJPRWLIZ-UHFFFAOYSA-N	No	2.1	141.152	0
13113374	SCHEMBL2615879			C14H8O4S3	C1=C(SC(=C1)C2=CC=C(S2)C(=O)O)C3=CC=C(S3)C(=O)O	QFHRPBFDQUKMCX-UHFFFAOYSA-N	No	4.1	335.958	0
13350568	1,1,1,2,3,3-hexafluoro-2-propanol			C3H2F6O	C(C(C(F)(F)F)(O)F)(F)F	NMFQPFSIPWZZMR-UHFFFAOYSA-N	No	1.8	168.001	0
13102116	androstane-3b,17b-diol			C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-QOUXGBQNSA-N	No	4.2	292.24	0
13296958	4,5-dimethylphthalaldehyde			C10H10O2	CC1=C(C=C(C(=C1)C=O)C=O)C	RVQPYKLCDGTEPT-UHFFFAOYSA-N	No	1.6	162.068	0
13170124	2,3-Dihydroxypropanenitrile			C3H5NO2	C(C(C#N)O)O	GLZDDCMPOSSPQC-UHFFFAOYSA-N	No	-1.3	87.032	0
13292126	902301-39-7			C13H12N4O	C1=CC=C(C=C1)N(C2=CC=CC=C2)NC(=O)N=N	SLMGZQSBTPBYQR-UHFFFAOYSA-N	No	4.2	240.101	0
13019066	1,25-Dihydroxyvitamin D3			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-AEDJWKBLSA-N	No	5.1	416.329	0
13241308	PHENYTOIN SODIUM			C15H11N2NaO2	C1=CC=C(C=C1)C2(C(=O)NC(=O)[N-]2)C3=CC=CC=C3.[Na+]	FJPYVLNWWICYDW-UHFFFAOYSA-M	Yes	NA	274.072	0
13285535	9008-02-0			C13H10N2O2	CC1=NC2=C(C=C1)C(=O)C=C(N2)C3=CC=CO3	INGWEZCOABYORO-UHFFFAOYSA-N	No	2	226.074	0
13080214	3-epi-25-Hydroxy Vitamin D2			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-FOZBYKFWSA-N	No	6	412.334	0
13124860	Bentazone-sodium	C18594		C10H11N2NaO3S	CC(C)N1C(=O)C2=CC=CC=C2[N-]S1(=O)=O.[Na+]	NCLRGQCNIDLTDW-UHFFFAOYSA-M	Yes	NA	262.039	0
13491581	herbimycin a			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-KCIZVDDVSA-N	No	1.8	574.289	0
13200033	vinorelbine			C45H54N4O8	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	GBABOYUKABKIAF-JKVZWNDSSA-N	No	3.6	778.394	0
13127203	Manning compound			C52H74N14O12S2	COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5	QVQOGNOOAMQKCE-UHFFFAOYSA-N	No	-2.1	1150.505	0
13055197	CARBENOXOLONE SODIUM			C34H48Na2O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)[O-])C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)[O-])C)C)C)C.[Na+].[Na+]	BQENDLAVTKRQMS-UHFFFAOYSA-L	Yes	NA	614.32	0
13174931	63307-63-1			C30H40N6O6S	CSCCC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)N	UIRWGVLTPPSGEN-UHFFFAOYSA-N	No	1	612.273	0
13138140	cefpirome sulfate			C22H24N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-].OS(=O)(=O)O	RKTNPKZEPLCLSF-UUXIZDQESA-N	Yes	NA	612.077	0
13000539	Methylamine hydroiodide			CH6IN	CN.I	LLWRXQXPJMPHLR-UHFFFAOYSA-N	Yes	NA	158.954	0
13104807	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-AIVVNDBQSA-N	Yes	NA	602.2	0
13373005	FLUVOXAMINE MALEATE			C19H25F3N2O6	COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)O)C(=O)O	LFMYNZPAVPMEGP-RJHYFCMPSA-N	Yes	NA	434.166	0
13206344	erythromycin lactobionate			C49H89NO25	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O	NNRXCKZMQLFUPL-UHFFFAOYSA-N	Yes	NA	1091.572	0
13018150	Prednisolone 21-acetate			C23H30O6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O	LRJOMUJRLNCICJ-PBSBYMMBSA-N	No	2.4	402.204	0
13371699	cefuroxime axetil			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-YDZHTSKRSA-N	No	0.9	510.106	0
13386145	Chikusetsusaponin Ia	C17544	HMDB0034994	C41H70O12	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C)C)O)C)O)C	DGSOBIYFLJXVQZ-UHFFFAOYSA-N	No	3.5	754.487	0
13206354	UNII-RI2DN1QC9N			C10H13NO4	COC1=C(C=CC(=C1)CC(C(=O)O)N)O	PFDUUKDQEHURQC-SSDOTTSWSA-N	No	-2.4	211.084	0
13000444	14796-11-3			C6H8ClNO4	C1=CC=C(C=C1)N.OCl(=O)(=O)=O	WTAMDGKQBVDTBT-UHFFFAOYSA-N	Yes	NA	193.014	0
13020033	(+/-)-Propionylcarnitine chloride			C10H20ClNO4	CCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]	KTFMPDDJYRFWQE-UHFFFAOYSA-N	Yes	NA	253.108	0
13370031	Rebaudioside A		HMDB0034950	C44H70O23	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O	HELXLJCILKEWJH-UHFFFAOYSA-N	No	-2.8	966.431	0
13286169	(+)-NANM hydrochloride			C17H24ClNO	CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O.Cl	ZTGMHFIGNYXMJV-XSCGHNKWSA-N	Yes	NA	293.155	0
13000540	15875-44-2			CH6ClNO4	CN.OCl(=O)(=O)=O	UTGIWXUFDNQZEG-UHFFFAOYSA-N	Yes	NA	130.999	0
13343562	16290-26-9			C7H10BrNO2	C1=CC(=C(C=C1CN)O)O.Br	BVFZTXFCZAXSHN-UHFFFAOYSA-N	Yes	NA	218.989	0
13271066	DANTROLENE SODIUM			C14H9N4NaO5	C1C(=O)[N-]C(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].[Na+]	KSRLIXGNPXAZHD-HAZZGOGXSA-M	Yes	NA	336.047	0
13000536	methylamine hydrobromide			CH6BrN	CN.Br	ISWNAMNOYHCTSB-UHFFFAOYSA-N	Yes	NA	110.968	0
13208114	Milnacipran hydrochloride			C15H23ClN2O	CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2.Cl	XNCDYJFPRPDERF-UHFFFAOYSA-N	Yes	NA	282.15	0
13068345	methylcobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-UHFFFAOYSA-L	Yes	NA	1343.588	0
13138141	cefpirome sulfate			C22H24N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-].OS(=O)(=O)O	RKTNPKZEPLCLSF-JCYJKQRTSA-N	Yes	NA	612.077	0
13267939	25,26-dihydroxycholecalciferol			C27H44O3	CC(CCCC(C)(CO)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QOWCBCXATJITSI-SSLTYAHXSA-N	No	5.1	416.329	0
13490844	Lilopristone			C29H37NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C=CCO)O)C5=CC=C(C=C5)N(C)C	RCOWGILQXUPXEW-LNKIKWGQSA-N	No	2.8	447.277	0
13229553	Idarubicinol			C26H29NO9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(C)O)O)N)O	KMIBSUUWQWSRQV-AHJHMENQSA-N	No	1.8	499.184	0
13020122	norzimelidine dihydrochloride			C15H17BrCl2N2	CNCC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2.Cl.Cl	AWSZVPGSCRNMRE-FVNMCKKKSA-N	Yes	NA	373.995	0
13391465	TETRAHYDROURIDINE			C9H16N2O6	C1CN(C(=O)NC1O)C2C(C(C(O2)CO)O)O	UCKYOOZPSJFJIZ-DJAUARBVSA-N	No	-2.4	248.101	0
13258907	Bleomycetin			C57H89N19O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O	QYOAUOAXCQAEMW-DEXXSRBISA-N	No	-8.8	1439.592	0
13362237	FENPROSTALENE			C23H30O6	COC(=O)CCC=C=CCC1C(CC(C1C=CC(COC2=CC=CC=C2)O)O)O	BYNHBQROLKAEDQ-BUHFOSPRSA-N	No	1.6	402.204	0
13456988	Ukrain			C66H75N6O18PS	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C.[OH-].[OH-].[OH-]	KIGCDEJCMKDBHU-UHFFFAOYSA-K	Yes	NA	1302.46	0
13320572	Nereistoxin oxalate			C7H13NO4S2	CN(C)C1CSSC1.C(=O)(C(=O)O)O	CTHWFFMDTBCNNE-UHFFFAOYSA-N	Yes	NA	239.029	0
13084076	Digitoxigenin bisdigitoxoside			C35H54O10	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C(C3)CCC5C4CCC6(C5(CCC6C7=CC(=O)OC7)O)C)C)C)O)O	CERUVRSAHAFOLZ-IQVVVBTISA-N	No	2.4	634.372	0
13132014	Davercin			C38H65NO14	CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C	NKLGIWNNVDPGCA-UHFFFAOYSA-N	No	4.1	759.441	0
13343563	1124-40-9			C7H10ClNO2	C1=CC(=C(C=C1CN)O)O.Cl	LFRARYNEDYNCOT-UHFFFAOYSA-N	Yes	NA	175.04	0
13017912	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-PHLMVCJGSA-N	No	2	560.273	0
13258034	15028-41-8			C5H12ClNO2	CC(C)(C(=O)OC)N.Cl	NVWZNEDLYYLQJC-UHFFFAOYSA-N	Yes	NA	153.056	0
13343340	Benzoylmesaconine			C31H43NO10	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	PULWZCUZNRVAHT-MLZPIGQFSA-N	No	-0.7	589.289	0
13493823	CHEMBL23519			C15H21BrN2O3	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)O	QRMZHEDLUQMLGK-JTQLQIEISA-N	No	2.3	356.074	0
13195891	Oxypaeoniflorin			C23H28O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O	FCHVXNVDFYXLIL-RMNZJSDUSA-N	No	-1.4	496.158	0
13379149	Dimethylammonium nitrate			C2H8N2O3	CNC.[N+](=O)(O)[O-]	KTAFYYQZWVSKCK-UHFFFAOYSA-N	Yes	NA	108.053	0
13183955	UNII-VLQ6P59TQY		HMDB0049741	C55H102O6	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC	PPTGNVIVNZLPPS-LBXGSASVSA-N	No	22.2	858.768	0
13017521	CP-17193			C16H11ClN2OS	C1C2=C(C3=CC=CC=C3S1)NN(C2=O)C4=CC=C(C=C4)Cl	JUINMUAIPTYUBI-UHFFFAOYSA-N	No	3.8	314.028	0
13370040	Rebaudioside C		HMDB0034947	C44H70O22	CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O	QSRAJVGDWKFOGU-UHFFFAOYSA-N	No	-2.3	950.436	0
13456949	4,17-Dimethyltrilostane			C22H31NO3	CC12CCC3C(C1CCC2(C)O)CCC45C3(CC(C(=O)C4(O5)C)C#N)C	VOPNDTFUMCWVME-PBDUVLNGSA-N	No	3.1	357.23	0
13375090	Bafilomycin B1			C44H65NO13	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C	KFUFLYSBMNNJTF-UNPKUBMASA-N	No	5.9	815.446	0
13105688	Pentoprilat			C16H19NO5	CC(CC(C)C(=O)O)C(=O)N1C(CC2=CC=CC=C21)C(=O)O	QYGJWRUSSRDNLQ-BREBYQMCSA-N	No	1.9	305.126	0
13066511	Maduramycin			C47H80O17	CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)OC7CC(C(C(O7)C)OC)OC)(C)O)C	RWVUEZAROXKXRT-KXXFXFLDSA-N	No	3.9	916.54	0
13419852	16257-88-8			C5H10N2O2	C1C(CNC1C(=O)O)N	SHINASQYHDCLEU-DMTCNVIQSA-N	No	-3.6	130.074	0
13121939	Desmethyl Nizatidine		HMDB0061168	C11H19N5O2S2	CNCC1=NC(=CS1)CSCCNC(=C[N+](=O)[O-])NC	QDLSRAPBCBFIQC-UXBLZVDNSA-N	No	1.1	317.098	0
13059512	Embramine hydrochloride			C18H23BrClNO	CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Br)OCCN(C)C.Cl	JUOZATSMKDYYGH-UHFFFAOYSA-N	Yes	NA	383.065	0
13289482	alpha-Fluoromethylhistamine			C6H10FN3	C1=C(NC=N1)CC(CF)N	HQJBDGCXJPRBDP-UHFFFAOYSA-N	No	-0.2	143.086	0
13118308	Mildex			C10H9NO4	CC=CC(=O)OC1=CC=CC=C1[N+](=O)[O-]	RNDNTTTUTQAXII-GORDUTHDSA-N	No	2.4	207.053	0
13000629	Dibenzylamine hydrochloride			C14H16ClN	C1=CC=C(C=C1)CNCC2=CC=CC=C2.Cl	QEUMNQFVAMSSNS-UHFFFAOYSA-N	Yes	NA	233.097	0
13248214	5,6-Dihydro-5-azathymidine			C9H15N3O5	CN1CN(C(=O)NC1=O)C2CC(C(O2)CO)O	RFYOMFHIKWGPEC-RRKCRQDMSA-N	No	-1.3	245.101	0
13019930	alpha-Amyrin acetate			C32H52O2	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C	UDXDFWBZZQHDRO-ODTPVKLRSA-N	No	9.6	468.397	0
13228976	UNII-D7L2J8KXP4			C8H7N6NaO	CC1=CC=CC(=N1)C(=O)NC2=NN=N[N-]2.[Na+]	RYUBOCZNGCDGOU-UHFFFAOYSA-M	Yes	NA	226.058	0
13134650	Isocarbacyclin			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=C2)CCCCC(=O)O)O)O	JANVYOZZTKSZGN-MYJQUNQTSA-N	No	3.4	350.246	0
13039062	24-Epibrassinolide			C28H48O6	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O	IXVMHGVQKLDRKH-JYSBHVIFSA-N	No	4.8	480.345	0
13072271	23,25-Dihydroxycholecalciferol			C27H44O3	CC(CC(CC(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JVBPQHSRTHJMLM-WTABHOSASA-N	No	5	416.329	0
13424761	ZK 97894			C24H30O3S	CC12CCC3C(C1C4CC4C25CCC(=O)O5)C(CC6=CC(=O)C=CC36C)SC	PUVHXKFZOCCHEZ-XYQIITKLSA-N	No	4.1	398.192	0
13001738	UNII-18NB5F1JT4			C17H19NO3	COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(=O)CC5)C=C1	JGORUXKMRLIJSV-YNHQPCIGSA-N	No	1.7	285.136	0
13387902	Amifloxacin N-oxide			C16H19FN4O4	CNN1C=C(C(=O)C2=CC(=C(C=C21)N3CC[N+](CC3)(C)[O-])F)C(=O)O	KOHWXWKRVBJAQK-UHFFFAOYSA-N	No	-0.3	350.139	0
13120881	Sch-29482			C10H13NO4S2	CCSC1=C(N2C(S1)C(C2=O)C(C)O)C(=O)O	LDVDKTLZRGWFID-GLDDHUGJSA-N	No	1.2	275.029	0
13491256	97532-80-4			C11H24BNO2	B1(OC(C(O1)(C)C)(C)C)C(CC(C)C)N	DGBIXWGLQXUYLP-UHFFFAOYSA-N	No	NA	213.19	0
13273022	MD-240931			C18H19ClN2O3	CNCC1CN(C(=O)O1)C2=CC=C(C=C2)OCC3=CC(=CC=C3)Cl	KYXSTSXVEXKFJI-KRWDZBQOSA-N	No	3.2	346.108	0
13019938	beta-Amyrin acetate			C32H52O2	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C	UMRPOGLIBDXFNK-FNOLGZTHSA-N	No	9.7	468.397	0
13179970	Traxanox sodium pentahydrate			C13H5ClN5NaO2	C1=CC2=C(N=C1)OC3=C(C=C(C=C3C2=O)C4=NN=N[N-]4)Cl.[Na+]	LAEVCGNXDKGJQI-UHFFFAOYSA-N	Yes	NA	321.003	0
13477019	bunitrolol hydrochloride	D01444		C14H21ClN2O2	CC(C)(C)NCC(COC1=CC=CC=C1C#N)O.Cl	RJPWESHPIMRNNM-UHFFFAOYSA-N	Yes	NA	284.129	0
13072270	23S,25-Dihydroxyvitamin D3		HMDB0006720	C27H44O3	CC(CC(CC(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JVBPQHSRTHJMLM-UXHBOMOISA-N	No	5	416.329	0
13773524	BIDD:PXR0114			C19H21N3O5	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC	HMJIYCCIJYRONP-MRXNPFEDSA-N	No	4.3	371.148	0
13847957	UNII-EWT046P97I			C12H2Br8O	C1=CC(=C(C(=C1OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br)Br)Br	GPQLSLKPHQEEOP-UHFFFAOYSA-N	No	9	801.349	0
13710998	103417-62-5			C10H8N2O5	C1=CC=C2C(=C1)C(=O)N(C2=O)CCO[N+](=O)[O-]	ZRJKVZGEPHXMRJ-UHFFFAOYSA-N	No	1.8	236.043	0
13958226	SCHEMBL18443			C21H41N5O7	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N	CIDUJQMULVCIBT-IULVMANBSA-N	No	-4.2	475.301	0
13828328	NA			CH4N2O3	C(=O)(N)NOO	DEPNJEZNWSVKCX-UHFFFAOYSA-N	No	-1.5	92.022	0
13783449	11-DEHYDROCORTICOSTERONE		HMDB0004029	C21H28O4	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C	FUFLCEKSBBHCMO-IWBQTIMDSA-N	No	1.8	344.199	0
13766702	UNII-Z2L01G821E			C12H5Br5O	C1=CC=C(C=C1)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br	ACRQLFSHISNWRY-UHFFFAOYSA-N	No	6.9	563.622	0
13783435	SCHEMBL896002			C24H30O8	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	FJAZVHYPASAQKM-AYGAEXAVSA-N	No	1.6	446.194	0
13931929	8-(2-Hydroxyethyl)theophyline			C9H12N4O3	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCO	VYKQQBYWFFMKBM-UHFFFAOYSA-N	No	-0.4	224.091	0
13668671	51327-68-5			C16H35NO	CCCCCCCCCCCCOCCN(C)C	DSNJGFLHEVDMHH-UHFFFAOYSA-N	No	5.7	257.272	0
13780737	fluoromethyl ethyl ether			C3H7FO	CCOCF	OWOAQEYGZIZVRW-UHFFFAOYSA-N	No	0.9	78.048	0
13571630	N-hydroxyl-tryptamine	C17203		C10H12N2O	C1=CC=C2C(=C1)C(=CN2)CCNO	SNIXRMIHFOIVBB-UHFFFAOYSA-N	No	1.6	176.095	0
13783060	SCHEMBL50809			C8H8O4	CC(=O)OC1=CC(=C(C=C1)O)O	RHVCAYPGAKFGLL-UHFFFAOYSA-N	No	1.6	168.042	0
13752584	CHEMBL77823			C14H12ClNO2	C1=CC=C(C(=C1)CC(=O)O)NC2=CC=CC=C2Cl	RXRLPBIKRNGLJD-UHFFFAOYSA-N	No	4.2	261.056	0
13981518	3-butylphthalic acid			C12H14O4	CCCCC1=CC=CC(=C1C(=O)O)C(=O)O	CVHYRUZKSZTEQX-UHFFFAOYSA-N	No	2.9	222.089	0
13766427	SCHEMBL135871			C13H14N4O	C1=CC=C(C=C1)N(C2=CC=CC=C2)NC(=O)NN	IMVAAJIILWZIQM-UHFFFAOYSA-N	No	2.2	242.117	0
13783824	17-beta-estradiol-3-glucuronide		HMDB0006224	C24H32O8	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	MUOHJTRCBBDUOW-BFXFFQJBSA-N	No	1.1	448.21	0
13961087	SCHEMBL20832			C21H12O7	C1=CC(=C2C(=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)C(=O)O	UXFKDRQTPIYUML-UHFFFAOYSA-N	No	2.9	376.058	0
13710700	2,2'-azobis(amidinopropane)			C8H18N6	CC(CC(=N)N)N=NC(C)CC(=N)N	HERSTISMBHVRSQ-UHFFFAOYSA-N	No	-1.1	198.159	0
13843540	4,4,4-trifluoro-3-oxobutanenitrile			C4H2F3NO	C(C#N)C(=O)C(F)(F)F	RDNQEPVYJCVARF-UHFFFAOYSA-N	No	1	137.009	0
13571816	4-Benzyl-2-methylquinoline			C17H15N	CC1=NC2=CC=CC=C2C(=C1)CC3=CC=CC=C3	YLDHNELRQIMHIT-UHFFFAOYSA-N	No	4.5	233.12	0
13531055	3-Dibrompropen			C3H4Br2	C=CC(Br)Br	BOJOVIWYQLKZFJ-UHFFFAOYSA-N	No	2.5	199.866	0
13960586	Glutathione-monoisopropyl ester (reduced)			C13H23N3O6S	CC(C)OC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N	MVNCPACIPXNJIW-UHFFFAOYSA-N	No	-3.4	349.131	0
13548572	OPC-12994			C19H17ClN2O3	C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NCC3=CC=C(C=C3)Cl	DWHXEBMLHHYJIN-UHFFFAOYSA-N	No	0.2	356.093	0
13831793	2OH-3MeOE1			C19H24O3	CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)OC	YBCPNMOFBUWYTP-QPWUGHHJSA-N	No	3.1	300.173	0
13559282	STL451076			C30H37NO4	CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C	OOLLAFOLCSJHRE-UHFFFAOYSA-N	No	3.5	475.272	0
13559281	Ulipristal	D09567		C28H35NO3	CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	HKDLNTKNLJPAIY-WKWWZUSTSA-N	No	2.9	433.262	0
13783425	SCHEMBL7199375			C16H28O7	CC1CCC(C(C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(C)C	CLJGMBYGTHRUNF-NALLFMOWSA-N	No	1.7	332.184	0
13771270	SCHEMBL5633834			C17H15N5O	CCCC(=O)NC1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N	JLXLJYCQSPGVNP-UHFFFAOYSA-N	No	1.3	305.128	0
13943299	Astragaloside A			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-AUJDEUPOSA-N	No	1.3	784.461	0
13962857	PTAQUILOSIDE			C20H30O8	CC1CC2(C=C(C3(CC3)C(C2C1=O)(C)O)C)OC4C(C(C(C(O4)CO)O)O)O	GPHSJPVUEZFIDE-YVPLJZHISA-N	No	-1.3	398.194	0
13909091	UNII-PVK7G754HO			C12H17NO2	CCNC(C)CC1=CC2=C(C=C1)OCO2	PVXVWWANJIWJOO-SECBINFHSA-N	No	2.5	207.126	0
13625346	2-hydroxy-1-(2-hydroxyphenyl)ethanone			C8H8O3	C1=CC=C(C(=C1)C(=O)CO)O	IYAYIUGCUKYFGY-UHFFFAOYSA-N	No	1.4	152.047	0
13981517	3-ethylphthalic acid			C10H10O4	CCC1=CC=CC(=C1C(=O)O)C(=O)O	NMGBFVPQUCLJGM-UHFFFAOYSA-N	No	1.8	194.058	0
13879810	carbamoylphosphonic acid			CH4NO4P	C(=O)(N)P(=O)(O)O	VNVRRNRPVIZREH-UHFFFAOYSA-N	No	-2.4	124.988	0
13500026	Isopropyldichloromethyl ether			C4H8Cl2O	CC(C)OC(Cl)Cl	AJBUYLKSTWXIBR-UHFFFAOYSA-N	No	2.3	141.995	0
13909090	UNII-23Y2GY4AJG			C12H17NO2	CCNC(C)CC1=CC2=C(C=C1)OCO2	PVXVWWANJIWJOO-VIFPVBQESA-N	No	2.5	207.126	0
13829181	SCHEMBL9187069			C14H9Cl5	C1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)C(Cl)(Cl)Cl	ICHGRPHSQLRGNR-UHFFFAOYSA-N	No	6.7	353.912	0
13965399	Cholestan-6-one			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCCC4)C)C	WSSZZUWWCXSGKJ-WFDUKQKSSA-N	No	9.3	386.355	0
13756747	3-Hydroxy-2-nitrobenzaldehyde			C7H5NO4	C1=CC(=C(C(=C1)O)[N+](=O)[O-])C=O	ADSNHKTXYJZXDF-UHFFFAOYSA-N	No	0.8	167.022	0
13981865	SCHEMBL44191			C21H26NO3+	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	GKNPSSNBBWDAGH-IBGZPJMESA-N	No	3.2	340.191	1
13961955	(1S,2R,1'S,2'R)-doxacurium			C56H78N2O16+2	C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C	GBLRQXKSCRCLBZ-AJSYEDJNSA-N	No	7.4	1034.535	2
13505246	SCHEMBL27201			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-ROKSHQGPSA-N	No	4.9	392.293	0
13908739	SCHEMBL19846981			C10H9NO3	CC(=O)OC1=CNC2=C1C=C(C=C2)O	RNBQXEFTCCPVBN-UHFFFAOYSA-N	No	1.7	191.058	0
13861740	2-Propanone, 1,1,1-trifluoro-3-hydroxy-			C3H3F3O2	C(C(=O)C(F)(F)F)O	FROJKGLPWQKKOL-UHFFFAOYSA-N	No	0.4	128.009	0
13903189	CHEMBL330666			C20H19N	C#CC1=CC=C(C=C1)C2CN3CCCC3C4=CC=CC=C24	YPFCCQUUZJDQAM-UHFFFAOYSA-N	No	4	273.152	0
13766701	UNII-9RVE60Z61L			C12H6Br4O	C1=CC=C(C=C1)OC2=CC(=C(C(=C2Br)Br)Br)Br	NDRSXNBQWAOQPP-UHFFFAOYSA-N	No	6.2	485.711	0
13878536	2,3,4-trinitrophenol			C6H3N3O7	C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])O	GABGSSHGUHMTAX-UHFFFAOYSA-N	No	1.7	228.997	0
13895108	4-(2-Aminoethyl)-2-azetidinon			C5H10N2O	C1C(NC1=O)CCN	WZKJLPRUDLAWPS-UHFFFAOYSA-N	No	-1.3	114.079	0
13798173	NA			C8H12N2O8	C(C(=O)O)N(CC(=O)O)N(CC(=O)O)CC(=O)O	DDPDAJWBFGAIAA-UHFFFAOYSA-N	No	-5.7	264.059	0
13969102	methyl-beta-D-glucuronide			C7H12O7	COC1C(C(C(C(O1)C(=O)O)O)O)O	BOFXVYGDIRCHEQ-OJGRKFFBSA-N	No	-1.8	208.058	0
13879996	8-Acetylneosolaniol			C21H28O9	CC1=CC2C(CC1OC(=O)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BIQPSTSCCIEMEI-HXZSLLSJSA-N	No	-0.3	424.173	0
13783521	butyl-4-hydroxytoluene			C11H16O	CCCCC1=C(C=CC(=C1)O)C	OKLNGCVEHOKJIY-UHFFFAOYSA-N	No	3.7	164.12	0
13643838	15964-17-7			C6H10O2	CCCC1CC(=O)O1	VLGDSNWNOFYURG-UHFFFAOYSA-N	No	1.1	114.068	0
13892952	SCHEMBL341472			C23H30O7	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C	UVNHKOOJXSALHN-XTENOKPRSA-N	No	4.1	418.199	0
13625203	vinyl-1,2,3-thiadiazole			C4H4N2S	C=CC1=CSN=N1	XVUYRQZNUDHUMV-UHFFFAOYSA-N	No	1.3	112.01	0
13879812	Na2PtCl6			Cl6Na2Pt	[Na+].[Na+].[Cl-].[Cl-].Cl[Pt](Cl)(Cl)Cl	QGFSULIVEYGQQY-UHFFFAOYSA-H	Yes	NA	452.754	0
13652343	titanium citrate			C24H20O28Ti3	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ti+4].[Ti+4].[Ti+4]	MSYNCHLYGJCFFY-UHFFFAOYSA-B	Yes	NA	899.858	0
13783350	SCHEMBL17459884			C10H22N4O2	CC(C)COC(=O)C(CCCN=C(N)N)N	DIRDTWUJOQQNMX-QMMMGPOBSA-N	No	-0.3	230.174	0
13622340	NA			C17H21NO7	CCOC(=O)C(CC1=CC(=C(C=C1)OC(=O)C)OC(=O)C)NC(=O)C	WVKDVTLBWAMJDL-UHFFFAOYSA-N	No	1.3	351.132	0
13502091	SCHEMBL6017428			C30H51NO2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(C)N)C)C	PLPILXJIRNEWOA-PORRBVBZSA-N	No	8.6	457.392	0
13829183	198886-60-1			C14H8Cl4	C1=CC=C(C=C1)C(=C(Cl)Cl)C2=C(C=C(C=C2)Cl)Cl	UISNLCJFUQUCSG-UHFFFAOYSA-N	No	7	317.935	0
13928728	SCHEMBL93650			C7H8N2O2	CNC(=O)C1=CC=CNC1=O	FFOHRGMGXMTVIO-UHFFFAOYSA-N	No	0.2	152.059	0
13961564	cyclo(Phe-Thr-Lys-Trp-Phe-DPro)			C44H54N8O7	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CCCCN)O	ZDRXDTMDQZDNBN-DDYUMTONSA-N	No	3.4	806.412	0
13883023	VANCOMYCIN HYDROCHLORIDE			C66H76Cl3N9O24	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl	LCTORFDMHNKUSG-OWIZACFGSA-N	Yes	NA	1483.407	0
13755557	95415-91-1			C11H14N2O6S2	CC(C1C2N(C1=O)C(=C(S2)SCCOC(=O)N)C(=O)O)O	LVCPLOQIOKEULU-MJIOAFOFSA-N	No	0.1	334.029	0
13528147	5,6-dihydro-1,10-phenanthroline			C12H10N2	C1CC2=C(C3=C1C=CC=N3)N=CC=C2	NDWJTDJESZWTGD-UHFFFAOYSA-N	No	1.8	182.084	0
13710202	Benzene, 1-[(4-butylphenyl)ethynyl]-4-propyl-			C21H24	CCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)CCC	CBWCLOQHNNGEAJ-UHFFFAOYSA-N	No	7.2	276.188	0
13786989	12-Hete			C20H32O3	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O	ZNHVWPKMFKADKW-VXBMJZGYSA-N	No	5.2	320.235	0
13915453	Heptakis(2,6-di-O-methyl)-beta-cyclodextrin			C56H98O35	COCC1C2C(C(C(O1)OC3C(OC(C(C3O)OC)OC4C(OC(C(C4O)OC)OC5C(OC(C(C5O)OC)OC6C(OC(C(C6O)OC)OC7C(OC(C(C7O)OC)OC8C(OC(O2)C(C8O)OC)COC)COC)COC)COC)COC)COC)OC)O	QGKBSGBYSPTPKJ-DXCNPSTGSA-N	No	-7.5	1330.589	0
13710524	Aluminon			C22H23N3O9	C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O.N.N.N	AIPNSHNRCQOTRI-UHFFFAOYSA-N	Yes	NA	473.143	0
13783814	T-2 TOXIN			C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-GOZJFCDESA-N	No	0.9	466.22	0
13726008	Ammonium-d-Tartrate			C4H12N2O6	C(C(C(=O)O)O)(C(=O)O)O.N.N	NGPGDYLVALNKEG-UHFFFAOYSA-N	Yes	NA	184.07	0
13988278	Yessotoxin		HMDB0033320	C55H82O21S2	CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(C=CC(=C)CC=C)O)OC1(C9O)C)C	HCYDZFJGUKMTQB-NTCAYCPXSA-N	No	3.4	1142.479	0
13943297	Astragaloside IV	C17799		C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-YLNUDOOFSA-N	No	1.3	784.461	0
13630712	desmethylazelastine hydrobromide			C21H23BrClN3O	C1CC(CCNC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl.Br	FZJYRHRUFUUOMN-UHFFFAOYSA-N	Yes	NA	447.071	0
13769849	ryanodine			C25H35NO9	CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	JJSYXNQGLHBRRK-GCCCBEIKSA-N	No	-0.5	493.231	0
13752005	Norelgestromin		HMDB0015658	C21H29NO2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34	ISHXLNHNDMZNMC-JCMHNJIXSA-N	No	3.6	327.22	0
13561815	NEUROKININ A	C16097		C50H80N14O14S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)N	HEAUFJZALFKPBA-YRVBCFNBSA-N	No	-4.8	1132.57	0
13651880	Rhodamine 6G perchlorate			C28H31ClN2O7	CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.OCl(=O)(=O)=O	HDAFVOZRAUFNQH-UHFFFAOYSA-N	Yes	NA	542.182	0
13921353	C18:1 phosphatidylglycerol			C42H79O10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC	DSNRWDQKZIEDDB-CLFAGFIQSA-N	No	12.5	774.541	0
13922191	2',2'-Difluoro-2'-deoxyuridine			C9H10F2N2O5	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F	FIRDBEQIJQERSE-WETFRILZSA-N	No	-1.3	264.056	0
13858645	lipiarmycin a4			C51H72Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)C)O)OC)O)C	TVNPCAPJKIVYOW-BSQOWXRLSA-N	No	6	1042.41	0
13892427	(R,S,S)-nicotianamine			C12H21N3O6	C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N	KRGPXXHMOXVMMM-XHNCKOQMSA-N	No	-8.2	303.143	0
13854106	Temocapril			C23H28N2O5S2	CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3	FIQOFIRCTOWDOW-CMKODMSKSA-N	No	1	476.144	0
13519970	UNII-01K37QO47K			C31H31F2N3O7S	CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3.C(C(C(=O)O)O)(C(=O)O)O	NJKCCYRWKDAVQS-LREBCSMRSA-N	Yes	NA	627.185	0
13943288	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-LTTAEMHKSA-N	No	4.4	490.366	0
13648082	foroxymithine			C22H37N7O11	CC(=O)NC(CCCN(C=O)O)C(=O)NC(CO)C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C=O)O)O	IQMHGRIOYXVPSE-XSLAGTTESA-N	No	-4	575.255	0
13932155	beta zearalenol		HMDB0041838	C18H24O5	CC1CCCC(CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O)O	FPQFYIAXQDXNOR-SXIUOJOQSA-N	No	4	320.162	0
13922189	2',2'-Difluoro-2'-deoxyuridine			C9H10F2N2O5	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F	FIRDBEQIJQERSE-UHFFFAOYSA-N	No	-1.3	264.056	0
13871033	4-amino-1-(3,4-dihydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)pyrimidin-2(1H)-one			C10H15N3O5	CC1(C(C(OC1N2C=CC(=NC2=O)N)CO)O)O	PPUDLEUZKVJXSZ-UHFFFAOYSA-N	No	-2.4	257.101	0
13919185	UNII-95N0GBB2SX			C23H34O5	CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C	CFUPNMDNSQIWBB-UUVDBSHOSA-N	No	4.1	390.241	0
13818795	Neosolaniol			C19H26O8	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	TVZHDVCTOCZDNE-XERHNWJPSA-N	No	-0.9	382.163	0
13785700	UNII-EH9DD6FVT3			C10H4Cl8O	C12C(C(C3(C1O3)Cl)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	VWGNQYSIWFHEQU-KGEUUOKHSA-N	No	4.2	423.771	0
13858094	Phorbol-12-monomyristate			C34H54O7	CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)O)O)C	XLCISDOVNFLSGO-UHFFFAOYSA-N	No	6	574.387	0
13909033	Acetylcorynoline			C23H23NO6	CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3	PUHCFWFODBLSAP-UHFFFAOYSA-N	No	3.3	409.153	0
13956147	77481-28-8			C6H11NO4	CNC(CCC(=O)O)C(=O)O	XLBVNMSMFQMKEY-SCSAIBSYSA-N	No	-3	161.069	0
13965087	senkyunolide I			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-BVVGKJRVSA-N	No	0.5	224.105	0
13818797	Neosolaniol			C19H26O8	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	TVZHDVCTOCZDNE-WVJYZQHISA-N	No	-0.9	382.163	0
13798887	Span 80			C24H44O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	NWGKJDSIEKMTRX-PPXBYEFYSA-N	No	6	428.314	0
13845019	2-O-Ethylthymidine			C12H18N2O5	CCOC1=NC(=O)C(=CN1C2CC(C(O2)CO)O)C	ALVZYWVHJVQICM-OPRDCNLKSA-N	No	0.1	270.122	0
13965088	Senkyunolide H			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-OBEBJBLMSA-N	No	0.5	224.105	0
13589027	Vitexin rhamnoside		HMDB0039855	C27H30O14	CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O	ZIIBNXKQZAUBRD-UHFFFAOYSA-N	No	-1.1	578.164	0
13889686	SCHEMBL16689428		HMDB0041025	C29H36O15	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O	FNMHEHXNBNCPCI-QPJJXVBHSA-N	No	-0.5	624.205	0
13858643	Lipiarmycin A3			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-WCNQXOQYSA-N	No	6.4	1056.425	0
13650609	57202-76-3			C17H22N2S	CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC	HEZLHSNBFOCKCQ-UHFFFAOYSA-N	No	3.3	286.15	0
13945489	kamebakaurin			C20H30O5	CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C	WHSUEVLJUHPROF-BIGDWJEQSA-N	No	1.4	350.209	0
13844278	Schisanhenol			C23H30O6	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OC	FYSHYFPJBONYCQ-OLZOCXBDSA-N	No	4.9	402.204	0
13818790	Neosolaniol			C19H26O8	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	TVZHDVCTOCZDNE-LVJXWLTRSA-N	No	-0.9	382.163	0
13847004	Psammaplin A			C22H24Br2N4O6S2	C1=CC(=C(C=C1CC(=NO)C(=O)NCCSSCCNC(=O)C(=NO)CC2=CC(=C(C=C2)O)Br)Br)O	LMAFSGDNHVBIHU-HJVIKEODSA-N	No	4.8	663.948	0
13942210	5'-Amino-5'-deoxythymidine			C10H15N3O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN)O	PYWLBQPICCQJFF-BWZBUEFSSA-N	No	-1.4	241.106	0
13918136	Euonine			C38H47NO18	CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C	QIHHQEWWGMEJTH-UXDJDSGMSA-N	No	0.5	805.279	0
13605512	Hydroxy mifepristone			C29H35NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CCO)O)C5=CC=C(C=C5)N(C)C	ULLTWLWXPJPTQG-GCNJZUOMSA-N	No	2.5	445.262	0
13943287	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-ODAITAILSA-N	No	4.4	490.366	0
13852459	RC-121			C50H67N11O10S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(C(C)O)C(=O)N	MIUXMABDESTPBG-MPAIZQIRSA-N	No	1.2	1045.451	0
13920290	105026-51-5			C30H35NO9	CCC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)O)N6CCOCC6)O	PZDDFOVYPMXMLL-OZDFRUHXSA-N	No	3	553.231	0
13854113	AC1L9E45			C21H24N2O5S2	C1C(SCC(C(=O)N1CC(=O)O)NC(CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3	KZVWEOXAPZXAFB-MZQXSQAVSA-N	No	0.3	448.113	0
13747161	Anhydroerythromycin			C37H65NO12	CCC1C2(C(C(C3(O2)C(CC(O3)(C(C(C(C(C(=O)O1)C)OC4CC(C(C(O4)C)O)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)C)C)C)O)C	YKAVHPRGGAUFDN-RQXKMHJJSA-N	No	3.2	715.451	0
13943286	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-UOUCMYEWSA-N	No	4.4	490.366	0
13620385	7-Iodoclonazepam			C15H10ClIN2O	C1C(=O)NC2=C(C=C(C=C2)I)C(=N1)C3=CC=CC=C3Cl	NKIAKMOTSXTHII-UHFFFAOYSA-N	No	3.3	395.953	0
13962856	PTAQUILOSIDE			C20H30O8	CC1CC2(C=C(C3(CC3)C(C2C1=O)(C)O)C)OC4C(C(C(C(O4)CO)O)O)O	GPHSJPVUEZFIDE-YITBWLPSSA-N	No	-1.3	398.194	0
13518106	ACTH(4-9)			C42H56N12O9S	CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N	CLUQWSRYSHBBDD-TZEHAJJTSA-N	No	-2.3	904.401	0
13743295	Ferroin			C36H24FeN6	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Fe]	XWBRQUFPSFWNMY-UHFFFAOYSA-N	Yes	NA	596.141	0
13605353	ISOVALERYL-PHE-NLE-STA-ALA-STA-OH			C39H65N5O9	CCCCC(C(=O)NC(CC(C)C)C(CC(=O)NC(C)C(=O)NC(CC(C)C)C(CC(=O)O)O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C)C	WHOPFGFKWFYQSR-VJBGVNKVSA-N	No	4.1	747.478	0
13890767	Homodestruxin B (9CI)			C31H53N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)CC)C	WWALEZSSEHJILM-UHFFFAOYSA-N	No	3.2	607.394	0
13993928	Catharanthine			C21H24N2O2	CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	CMKFQVZJOWHHDV-CRWSDSFCSA-N	No	2.8	336.184	0
13797589	T-2 triol			C20H30O7	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)CO	DDAUKBBLCGQHIP-CAVDVMKYSA-N	No	-0.2	382.199	0
13915961	quercetin-3-gentiobioside			C27H30O17	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O	FDRQPMVGJOQVTL-UHFFFAOYSA-N	No	-1.8	626.148	0
13869716	CHEMBL41103			C12H13N3	CN1C2=CC=CC=C2C=C1C3=NCCN3	LOFCLFKSYRAAFZ-UHFFFAOYSA-N	No	1.3	199.111	0
13577313	Rhodionin			C21H20O11	CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O	CIAXXTSXVCLEJK-JCNBHWDLSA-N	No	0.9	448.101	0
13818792	Neosolaniol			C19H26O8	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	TVZHDVCTOCZDNE-VRFZUTFKSA-N	No	-0.9	382.163	0
13845018	2-O-Ethylthymidine			C12H18N2O5	CCOC1=NC(=O)C(=CN1C2CC(C(O2)CO)O)C	ALVZYWVHJVQICM-IVZWLZJFSA-N	No	0.1	270.122	0
13825258	106128-84-1			C44H70N12O11S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC(C(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)C)N)(C)C)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O	BBVOEYWBXSEVSR-UHFFFAOYSA-N	No	-2.1	1006.473	0
13958302	CHEMBL163228			C20H17Br2N3O5	C1=CC(=C(C=C1OC2=C(C=C(C=C2Br)CC(C(=O)O)N)Br)CC3=NNC(=O)C=C3)O	BPCRJQJRJFLQHV-INIZCTEOSA-N	No	0.4	538.951	0
13872461	Eriocitrin			C27H32O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	OMQADRGFMLGFJF-GDRLQRQZSA-N	No	-1.4	596.174	0
13724090	Azumolene Sodium Salt			C13H8BrN4NaO3	C1C(=O)[N-]C(=O)N1N=CC2=NC=C(O2)C3=CC=C(C=C3)Br.[Na+]	PHJRJPWBPXLNAJ-FPUQOWELSA-M	Yes	NA	369.968	0
13915599	beta-Amyrin palmitate			C46H80O2	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C	VFSRKCNYYCXRGI-JWDOTDQPSA-N	No	17.1	664.616	0
13991587	Lithospermic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-ZQDRKSDISA-N	No	4	718.153	0
13755572	(+)-AJ 76 hydrochloride			C15H24ClNO	CCCNC1CCC2=C(C1C)C=CC=C2OC.Cl	KIRYNZFMOLYYQB-YECZQDJWSA-N	Yes	NA	269.155	0
13725959	Ammonium citrate			C6H17N3O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.N.N.N	YWYZEGXAUVWDED-UHFFFAOYSA-N	Yes	NA	243.107	0
13823442	RO-23-6152			C26H28N2O4S	CC(=O)OC1C(SC2=C(C=CC3=CC=CC=C32)N(C1=O)CCN(C)C)C4=CC=C(C=C4)OC	GWVJLVHNKMLXRM-UHFFFAOYSA-N	No	4.3	464.177	0
13766811	Endosulfate			C9H6Cl6O4S	C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	AAPVQEMYVNZIOO-DDYGQXQVSA-N	No	3.7	421.809	0
13690289	106464-24-8			C21H27NO2	CCC1=CC=CC2=C1NC3=C2C(CCC3(CC)CC(=O)O)CC=C	UAEJNSQRUZHGCS-UHFFFAOYSA-N	No	5.2	325.204	0
13908996	Maltoheptaose			C42H72O36	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O	BNABBHGYYMZMOA-QJBBZCPBSA-N	No	-15.5	1152.38	0
13533181	(-)-MDO-NPA hydrochloride			C20H22ClNO2	CCCN1CCC2=CC=CC3=C2C1CC4=C3C5=C(C=C4)OCO5.Cl	QRTFNNCNSYALRJ-PKLMIRHRSA-N	Yes	NA	343.134	0
13745499	Griseolic acid			C14H13N5O8	C1=C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OC1(C(C(=O)O)O)C(=O)O	IAPZXUKYTCQQFE-QZKDJMESSA-N	No	-2.7	379.076	0
13851501	GYKI-14166			C20H30N6O3	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C=O	GHXMSCWAYSZCMW-FGJGXXMFSA-N	No	-0.6	402.238	0
13605511	105012-15-5			C29H35NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CCO)O)C5=CC=C(C=C5)N(C)C	ULLTWLWXPJPTQG-UHFFFAOYSA-N	No	2.5	445.262	0
13890769	Homodestruxin B			C31H53N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)CC)C	WWALEZSSEHJILM-AMKJHPCNSA-N	No	3.2	607.394	0
13845974	Dihydrorotenone			C23H24O6	CC(C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC	DTFARBHXORYQBF-CZAAIQMYSA-N	No	4.2	396.157	0
13919184	Tussilagone		HMDB0040953	C23H34O5	CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C	CFUPNMDNSQIWBB-UKTHLTGXSA-N	No	4.1	390.241	0
13991589	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-FTNWOIIGSA-N	No	4	718.153	0
13565727	8-O-Acetylharpagide			C17H26O11	CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C	CAFTUQNGDROXEZ-PCCCKMBKSA-N	No	-2.7	406.148	0
13845017	2-O-Ethylthymidine			C12H18N2O5	CCOC1=NC(=O)C(=CN1C2CC(C(O2)CO)O)C	ALVZYWVHJVQICM-UHFFFAOYSA-N	No	0.1	270.122	0
13903190	JNJ-7925476			C20H20ClN	C#CC1=CC=C(C=C1)C2CN3CCCC3C4=CC=CC=C24.Cl	GXNNAZBBJFEWBN-CMXBXVFLSA-N	Yes	NA	309.128	0
13890766	Homodestruxin B			C31H53N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)CC)C	WWALEZSSEHJILM-DRKCKIEBSA-N	No	3.2	607.394	0
14389199	SCHEMBL133218			C6H15O15P3	C1(C(C(C(C(C1O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O	ZJRLNLRWOYVAEB-UHFFFAOYSA-N	No	-7	419.962	0
14330801	66793-80-4			C9H20O	CCCCC(C)C(CC)O	XPWBBDBJJRZCPW-UHFFFAOYSA-N	No	3.3	144.151	0
14055902	5.alpha.-Androst-1-en-3-one			C19H28O	CC12CCCC1C3CCC4CC(=O)C=CC4(C3CC2)C	LYQLGOGKDQKQAX-QYXZOKGRSA-N	No	5.7	272.214	0
14229397	ethylene glycol borate			C2H7BO4	B(O)(O)OCCO	JCNLVMVIONJLMQ-UHFFFAOYSA-N	No	NA	106.044	0
14028612	1,4-Anhydro-d-galactitol			C6H12O5	C1C(C(C(O1)C(CO)O)O)O	JNYAEWCLZODPBN-MOJAZDJTSA-N	No	-2.1	164.068	0
14258306	SCHEMBL299389			C9H12N2O2	C1=CC=C(C=C1)CC(C(=O)ON)N	SHZQAOVNKQKSSK-QMMMGPOBSA-N	No	0.3	180.09	0
14384884	1-ethyl-1H-indole-2-carboxylic acid			C11H11NO2	CCN1C2=CC=CC=C2C=C1C(=O)O	FPVIIOSXSGECQO-UHFFFAOYSA-N	No	2.3	189.079	0
14179008	CHEMBL1835951			C35H38Cl2N8O4	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	VHVPQPYKVGDNFY-DFMJLFEVSA-N	No	5.7	704.239	0
14463985	63399-77-9			C6H11NO2	CC1(CCCN1)C(=O)O	LWHHAVWYGIBIEU-ZCFIWIBFSA-N	No	-2.2	129.079	0
14149419	NA			C12H22O11	C(C1C(C(C(C(O1)OCC(=O)C(C(C(CO)O)O)O)O)O)O)O	NMELTECMHKKXLF-UHFFFAOYSA-N	No	-4.8	342.116	0
14228015	diphenyl sulfate			C12H10O4S	C1=CC=C(C=C1)OS(=O)(=O)OC2=CC=CC=C2	ZUGPRXZCSHTXTE-UHFFFAOYSA-N	No	3.3	250.03	0
14355582	Anhydromethylecgonine			C10H15NO2	CN1C2CCC1C(=CC2)C(=O)OC	MPSNEAHFGOEKBI-IONNQARKSA-N	No	1.1	181.11	0
14416432	SCHEMBL3885477			C5H7N3OS	CSC(=O)C1=C(N=CN1)N	MIVISOXLGSRMED-UHFFFAOYSA-N	No	1	157.031	0
14320605	2-Amino-5-bromophenol			C6H6BrNO	C1=CC(=C(C=C1Br)O)N	DRQWUAAWZFIVTF-UHFFFAOYSA-N	No	1.6	186.963	0
14187216	3-Bromo-L-tyrosine			C9H10BrNO3	C1=CC(=C(C=C1CC(C(=O)O)N)Br)O	HGWOSUKIFQMEIF-ZETCQYMHSA-N	No	-1.7	258.984	0
14332897	4'-O-methyepicatechin		HMDB0030662	C16H16O6	COC1=C(C=C(C=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)O	ZHDMPVIDHWJGTN-UHFFFAOYSA-N	No	0.7	304.095	0
14109402	Ganoderic acid A		HMDB0034931	C30H44O7	CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O	DYOKDAQBNHPJFD-UHFFFAOYSA-N	No	2.2	516.309	0
14364367	10151-95-8			C8H8N2O3	C1=CC=C(C=C1)NC(=O)C[N+](=O)[O-]	JFPJVTNYCURRAB-UHFFFAOYSA-N	No	1.7	180.053	0
14127907	89356-01-4			C15H17ClN2O2	CC(C)(C)C(=O)C(N1C=CC=N1)OC2=CC=C(C=C2)Cl	CRWDRBVXGBUWDS-UHFFFAOYSA-N	No	3	292.098	0
14275154	SCHEMBL11650731			C9H8F7NO3	C1CC(N(C1)C(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=O)O	OTOUOXFWXXRTEM-BYPYZUCNSA-N	No	2.3	311.039	0
14044445	CHEMBL3127421			C14H14N4OS	CC1=CC(=CC=C1)NC(=S)NNC(=O)C2=CC=NC=C2	BXAQHBKTQKYXKZ-UHFFFAOYSA-N	No	2	286.089	0
14323159	SCHEMBL1120940			C8H8S2	C1C2=CC=CC=C2SCS1	WLBMYDBVOJTASB-UHFFFAOYSA-N	No	2.8	168.007	0
14482757	SCHEMBL3134488			C15H16O2	CC1CC=CC2=C1C(=C3C(=COC3=C2O)C)C	FODSYHRFMKIVST-QMMMGPOBSA-N	No	4.1	228.115	0
14483474	5'-o-methylthymidine			C11H16N2O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC)O	KTCKNHCDUKONFQ-DJLDLDEBSA-N	No	-1.2	256.106	0
14429431	115166-32-0			C46H34O30	C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8(C(C(C(O8)CO)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O	GCEXRPOQEVIITL-UHFFFAOYSA-N	No	-0.5	1066.113	0
14389524	SCHEMBL555590			C3H3Cl3O2	C(C(=O)O)C(Cl)(Cl)Cl	RHMYEOYYPYBQCN-UHFFFAOYSA-N	No	1.6	175.92	0
14471248	aminotetrahydropyran			C5H11NO	C1CCOC(C1)N	ICBYIKRIEVEFCX-UHFFFAOYSA-N	No	0.1	101.084	0
14445457	6a,9a-Difluoro-16a-methyl-1-dehydrocorticosterone			C22H28F2O4	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)CO)C)O)F)C)F	OGPWIDANBSLJPC-UHFFFAOYSA-N	No	2.3	394.196	0
14034821	Arjunone			C19H20O6	COC1=CC(=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)OC)OC	ZCMZJXOFFVFREZ-UHFFFAOYSA-N	No	2.8	344.126	0
14252214	SCHEMBL324567			C14H22O	CCCCCC(C)(C)C1=CC=CC=C1O	AFNOSJDPEZZJSI-UHFFFAOYSA-N	No	5.5	206.167	0
14315169	Aculeacin A			C50H81N7O16	CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(C)O)C)O)O)O	YKPHLXGEPNYRPY-ZIUFDZNVSA-N	No	3	1035.574	0
14052847	6-(dimethylamino)hexanoic acid			C8H17NO2	CN(C)CCCCCC(=O)O	SWCSXNZBAVHUMT-UHFFFAOYSA-N	No	-2	159.126	0
14221129	prenyl indole			C13H15N	CC(=CCC1=CC2=CC=CC=C2N1)C	FTVURCMTMLZCNU-UHFFFAOYSA-N	No	4.1	185.12	0
14044443	CHEMBL3127427			C13H11N5O3S	C1=CC=C(C(=C1)NC(=S)NNC(=O)C2=CC=NC=C2)[N+](=O)[O-]	QWPVIAIXXJQZRR-UHFFFAOYSA-N	No	2	317.058	0
14039355	2-(2-Oxo-3-methylcyclopentyl)propionic acid			C9H14O3	CC1CCC(C1=O)C(C)C(=O)O	FIUMZUMLPLIGMV-UHFFFAOYSA-N	No	1.1	170.094	0
14460431	CHEMBL285648			C14H12N2O3	C1CN1C2=C(C(=O)C3=C(C2=O)C=CC=C3O)N4CC4	MXVUWHQJTZQQQL-UHFFFAOYSA-N	No	1.9	256.085	0
14054106	SCHEMBL103149			C6H14N2O3	CC(C)(N(C(C)(C)O)N=O)O	BMCVSBHCHJGRFD-UHFFFAOYSA-N	No	0.3	162.1	0
14423371	CHEMBL27013			C23H31N5O4	CN(CCCCCCN(C)C(=O)C1=CC=CO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC	ILQHFOKYOSAZBJ-UHFFFAOYSA-N	No	3.7	441.238	0
14215460	SCHEMBL2200052			C24H46O7	CCCCCCCCCCCCCCCCCC(=O)OC1C(C(C(C(O1)CO)O)O)O	YNDCKOJIMRMLKR-KKEQRHKBSA-N	No	6.4	446.324	0
14077784	fumonisin b1	C19241		C34H59NO15	CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	UVBUBMSSQKOIBE-NDFMDLIYSA-N	No	-0.5	721.388	0
14075609	PENTOBARBITAL SODIUM			C11H17N2NaO3	CCCC(C)C1(C(=O)NC(=O)[N-]C1=O)CC.[Na+]	QGMRQYFBGABWDR-UHFFFAOYSA-M	Yes	NA	248.114	0
14179013	itraconazole			C35H38Cl2N8O4	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	VHVPQPYKVGDNFY-TUJWMRSMSA-N	No	5.7	704.239	0
14475285	Copper gluconate			C12H24CuO14	C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O.[Cu]	UIDMJAFPMKNXHF-IYEMJOQQSA-N	Yes	NA	455.046	0
14093702	Ammonium succinate			C4H12N2O4	C(CC(=O)O)C(=O)O.N.N	NHJPVZLSLOHJDM-UHFFFAOYSA-N	Yes	NA	152.08	0
14157395	Calcium trisodium pentetate			C14H18CaN3Na3O10	C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Ca+2]	AYFCVLSUPGCQKD-UHFFFAOYSA-I	Yes	NA	497.031	0
14017587	UNII-GZP2782OP0	D11016		C11H19NO9	CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O	KBGAYAKRZNYFFG-BOHATCBPSA-N	No	-4.2	309.106	0
14377914	UNII-1TS065W7CC			C33H49N13O13	CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC(=O)NCCC(=N)N)N=C(N)N)O)NC(=O)NC3C(C(C(CO3)OC4C(C5C(CO4)OC(=O)N5)NC(=O)N)O)NC(=O)N	XISLFTSSEBTNHP-GMIPSNDFSA-N	No	-6	835.357	0
14060837	ACMC-20msij			C31H42N10O8	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=C(C=C3)O)N)C(=O)N	KCFHMBXKJQJYFK-UHFFFAOYSA-N	No	-1	682.319	0
14426724	N6-Cyclopentyladenosine			C15H21N5O4	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SQMWSBKSHWARHU-JDTTZNEISA-N	No	0.9	335.159	0
14084038	Cephalotaxine			C18H21NO4	COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1O)OCO5	YMNCVRSYJBNGLD-OKZBNKHCSA-N	No	0.2	315.147	0
14010989	Fenoprofen calcium			C30H26CaO6	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].[Ca+2]	VHUXSAWXWSTUOD-UHFFFAOYSA-L	Yes	NA	522.136	0
14277536	120478-64-0			C21H29N3O	CC1=C2CC3C(CC(CN3C)NC(=O)C(C)(C)C)C4=C2C(=CC=C4)N1	ZNMWUMGOSWLWOH-UHFFFAOYSA-N	No	3.6	339.231	0
14298643	UNII-33KM3X4QQW			C6H6FeO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Fe+2]	APVZWAOKZPNDNR-UHFFFAOYSA-L	Yes	NA	245.946	0
14122979	Methyl 4,7,10,13,16-docosapentaenoate			C23H36O2	CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC	VQHJSIBYSWTMLS-NEUKSRIFSA-N	No	7.2	344.272	0
14254240	Rivastigmine tartrate			C18H28N2O8	CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C.C(C(C(=O)O)O)(C(=O)O)O	GWHQHAUAXRMMOT-UHFFFAOYSA-N	Yes	NA	400.185	0
14476155	dolasetron			C19H20N2O3	C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	UKTAZPQNNNJVKR-UDXKHGJESA-N	No	3.4	324.147	0
14054133	Epostane			C22H31NO3	CC12CCC3C(C1CCC2(C)O)CCC45C3(CC(=C(C4(O5)C)O)C#N)C	CETKWEWBSMKADK-UHFFFAOYSA-N	No	3.3	357.23	0
14464643	diadenosine triphosphate		HMDB0001155	C20H27N10O16P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	QCICUPZZLIQAPA-WGIMJHEJSA-N	No	-7.2	756.082	0
14274616	Pyrraline		HMDB0033143	C12H18N2O4	C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO	VTYFITADLSVOAS-UHFFFAOYSA-N	No	-3	254.127	0
14123410	11-Hete			C20H32O3	CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O	GCZRCCHPLVMMJE-RLZWZWKOSA-N	No	5.2	320.235	0
14213881	57966-42-4			C30H48N8O8	CC(C)CC(C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCN=C(N)N)N	KKUPPLMEDQDAJX-UHFFFAOYSA-N	No	-4.5	648.36	0
14299219	SCHEMBL4824044			C55H100O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	ZDZVWVCNWRMGLA-UNMLGJOQSA-N	No	21.6	856.752	0
14497053	furosine		HMDB0029390	C12H18N2O4	C1=COC(=C1)C(=O)CNCCCCC(C(=O)O)N	YQHPCDPFXQXCMV-UHFFFAOYSA-N	No	-1.9	254.127	0
14153279	Aglepristone	D07096		C29H37NO2	CC=CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	RTCKAOKDXNYXEH-FWSJOHTJSA-N	No	4	431.282	0
14442445	Desfuroyl Ceftiofur			C14H15N5O5S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CS)C(=O)O	OITCOWCNESRWSM-CNHKJKLMSA-N	No	-1	429.024	0
14029396	Dacuronium Bromide			C33H58Br2N2O3	CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5O)[N+]6(CCCCC6)C)C.[Br-].[Br-]	SUKULMJPMHYWKC-GMMLHHOXSA-L	Yes	NA	690.279	0
14020738	TIAMULIN FUMARATE			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-WLHGVMLRSA-N	Yes	NA	609.334	0
14179187	1-methyladenosin			C11H15N5O4	CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O	GFYLSDSUCHVORB-GZCUOZMLSA-N	No	-1	281.112	0
14094452	119-99-3			C17H18ClN3O3	CCOC1=CC(=C(C=C1[N+]#N)OCC)NC(=O)C2=CC=CC=C2.[Cl-]	NZVGQLAXTXOAET-UHFFFAOYSA-N	Yes	NA	347.104	0
14334371	26788-23-8			C19H26O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4OC)O	BCWZIZLVBYHFES-UHFFFAOYSA-N	No	4	302.188	0
14081290	(20R)-Ginsenoside Rh2		HMDB0039544	C36H62O8	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C	CKUVNOCSBYYHIS-UHFFFAOYSA-N	No	5.6	622.444	0
14015196	U-75302			C22H35NO3	CCCCCC=CCC(C=CC1=NC(=CC=C1)CC(CCCCO)O)O	JNBOAUIJLDEICX-OOSDOLGSSA-N	No	4.1	361.262	0
14177990	UNII-9GPL12X95D			C18H26O	CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C	ONKNPOPIGWHAQC-NEPJUHHUSA-N	No	4.8	258.198	0
14454876	Cupric citrate			C6H4Cu2O7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])[O-].[Cu+2].[Cu+2]	FWBOFUGDKHMVPI-UHFFFAOYSA-K	Yes	NA	313.855	0
14355409	Myoporoside			C15H24O9	CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	VELYAQRXBJLJAK-ZOHYXFEWSA-N	No	-2.2	348.142	0
14010192	CP 80633			C18H24N2O3	COC1=C(C=C(C=C1)C2CNC(=O)NC2)OC3CC4CCC3C4	LITNEAPWQHVPOK-NORZTCDRSA-N	No	2.6	316.179	0
14390048	Gluconapin		HMDB0038427	C11H19NO9S2	C=CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	PLYQBXHVYUJNQB-KPKJPENVSA-N	No	-0.8	373.05	0
14106072	Curdione			C15H24O2	CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C	KDPFMRXIVDLQKX-ISGXEFFDSA-N	No	2.7	236.178	0
14029409	UNII-60OOL7F2LC			C30H53BrN2O2	CC12CCC3C(C1CC(C2O)[N+]4(CCCCC4)C)CCC5C3(CC(C(C5)O)N6CCCCC6)C.[Br-]	DIGWZHJLXJPNBY-DSBFZBMTSA-M	Yes	NA	552.329	0
14083728	Clovamide			C18H17NO7	C1=CC(=C(C=C1CC(C(=O)O)NC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	GPZFXSWMDFBRGS-ZZXKWVIFSA-N	No	1.8	359.101	0
14037245	Kakkalide			C28H32O15	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O	QTVAYNGFFDZGDR-UHFFFAOYSA-N	No	-0.9	608.174	0
14240392	Curcumol			C15H24O2	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C	QRMPRVXWPCLVNI-YYFQZIEXSA-N	No	2.8	236.178	0
14325059	tetrapentylammonium hydroxide			C20H45NO	CCCCC[N+](CCCCC)(CCCCC)CCCCC.[OH-]	JVOPCCBEQRRLOJ-UHFFFAOYSA-M	Yes	NA	315.35	0
14101998	114694-09-6			C29H48O3	CC(CCCCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	NXSMZYQLQNEMOK-JLLUQIGMSA-N	No	6.2	444.36	0
14135956	Callistephin			C21H21ClO10	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O.[Cl-]	CAHGSEFWVUVGGL-UHFFFAOYSA-N	Yes	NA	468.082	0
14136266	Antibiotic M83			C21H22N4O6	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)NC5=CC=C(C=C5)O	HNTGDFCASLOZEZ-YDBSYXHISA-N	No	0.9	426.154	0
14326905	5-Iodo-2-pyrimidinone-2'-deoxyribose			C9H11IN2O4	C1C(C(OC1N2C=C(C=NC2=O)I)CO)O	XIJXHOVKJAXCGJ-UHFFFAOYSA-N	No	-0.5	337.976	0
14345478	4-Methylumbelliferyl-alpha-D-galactopyranoside			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-IYQPLWERSA-N	No	-0.8	338.1	0
14034157	Delphinidin-3-rutinoside			C27H31ClO16	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O.[Cl-]	ZOQQFMKYEOHRMC-TWFKJDBYSA-N	Yes	NA	646.13	0
14345133	Arg-Pro-Pro-Gly-Phe-Ser-Pro-Leu			C41H63N11O10	CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N	BGAPYBBQGHUQNM-UHFFFAOYSA-N	No	-3.6	869.476	0
14158940	7-Deaza-2'-dA			C11H14N4O3	C1C(C(OC1N2C=CC3=C2N=CN=C3N)CO)O	NIJSNUNKSPLDTO-UHFFFAOYSA-N	No	-0.4	250.107	0
14284443	Dipsacoside B			C53H86O22	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O	GFPLPBCJRRNZHM-UHFFFAOYSA-N	No	-0.3	1074.561	0
14312747	Glycyrrhetyl 3-monoglucuronide		HMDB0037827	C36H54O10	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C	HLDYLAJAWSKPFZ-UHFFFAOYSA-N	No	5.1	646.372	0
14450365	Isomolpan HCl			C15H22ClNO2	CCCN1CCCC2C1COC3=C2C=C(C=C3)O.Cl	JFSZKRWNAVLJHH-QMDUSEKHSA-N	Yes	NA	283.134	0
14372590	2-O-Desmethyl Cisapride			C22H27ClFN3O4	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2O)N)Cl)CCCOC3=CC=C(C=C3)F	WUYNAGSDZADZCE-UHFFFAOYSA-N	No	3.6	451.167	0
14019197	23643-61-0			C52H84O22	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C	JXTOWLUQSHIIDP-UHFFFAOYSA-N	No	-1.1	1060.545	0
14158941	7-Deaza-2'-dA			C11H14N4O3	C1C(C(OC1N2C=CC3=C2N=CN=C3N)CO)O	NIJSNUNKSPLDTO-YIZRAAEISA-N	No	-0.4	250.107	0
14260696	Tetrahydronorethindrone			C20H30O2	CC12CCC3C4CCC(CC4CCC3C1CCC2(C#C)O)O	DPDZKJQFRFZZCW-VIVHBNLFSA-N	No	3.7	302.225	0
14107006	Wy-26703			C18H28N2O2S	CC(C)CS(=O)(=O)N(C)C1CCN2CCC3=CC=CC=C3C2C1	ASJBFSIEEDXKAI-AEFFLSMTSA-N	No	3	336.187	0
14387726	3-hydroxypyridinium			C5H6NO+	C1=CC(=C[NH+]=C1)O	GRFNBEZIAWKNCO-UHFFFAOYSA-O	No	0.7	96.045	1
14483070	Repandusinic acid A			C41H30O28	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(=CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O	WUTXIOAKRFKQHK-IOVBSTNJSA-N	No	0.3	970.092	0
14311152	6906-39-4			C22H23ClO11	COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O.[Cl-]	VDTNZDSOEFSAIZ-VXZFYHBOSA-N	Yes	NA	498.093	0
14236566	Bavachin			C20H20O4	CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)O)C	OAUREGNZECGNQS-IBGZPJMESA-N	No	4.1	324.136	0
14054647	PyroGlu-Leu			C11H18N2O4	CC(C)CC(C(=O)O)NC(=O)C1CCC(=O)N1	XXSAFGVAPGOYNT-UHFFFAOYSA-N	No	0.3	242.127	0
14488243	Loline			C8H14N2O	CNC1C2CN3C1C(O2)CC3	OPMNROCQHKJDAQ-DKXJUACHSA-N	No	-0.4	154.111	0
14379237	5,6-Dehydrolupanine			C15H22N2O	C1CCN2CC3CC(C2C1)CN4C3=CCCC4=O	GSQQGCZVTAUICD-AVGNSLFASA-N	No	1.3	246.173	0
14327425	Neoisoliquiritin		HMDB0037317	C21H22O9	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	XQWFHGOIUZFQPJ-FPYGCLRLSA-N	No	1.7	418.126	0
14033269	RA-XII			C46H58N6O14	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)C	UYXWCWJRGWWTGU-UHFFFAOYSA-N	No	1.2	918.401	0
14136859	ligstroside			C25H32O12	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O	GMQXOLRKJQWPNB-MVVLSVRYSA-N	No	-0.1	524.189	0
14475462	Dihydroxydiphenylboronanion			C12H12BO2-	[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(O)O	APUREJZBSBMYEG-UHFFFAOYSA-N	No	NA	199.093	-1
14029405	UNII-8S61ZS49CN			C32H55BrN2O3	CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5O)[N+]6(CCCCC6)C)C.[Br-]	XPLMFSDSQRHLDG-FMCCZJBLSA-M	Yes	NA	594.34	0
14253084	TIGEMONAM DICHOLINE	D06144		C22H41N7O11S2	CC1(C(C(=O)N1OS(=O)(=O)[O-])NC(=O)C(=NOCC(=O)[O-])C2=CSC(=N2)N)C.C[N+](C)(C)CCO.C[N+](C)(C)CCO	FRVWKWRHJIDCFO-ZJFJOYJNSA-L	Yes	NA	643.231	0
14409770	124729-57-3			C26H44O4	CCC1(CC2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C)CCC(=O)O)C)O)O	MQLOTQXSYYOCHY-UHFFFAOYSA-N	No	5.6	420.324	0
14193987	CHEMBL1922171			C30H42O7	CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O	OVUOUFPIPZJGME-JQDIJSAQSA-N	No	2.3	514.293	0
14076604	Isocyperol	C16974		C15H24O	CC(=C)C1CCC2(CCC(C(=C)C2C1)O)C	CZFHAODYOVXPIQ-BARDWOONSA-N	No	4	220.183	0
14036809	Alisol B acetate			C32H50O5	CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	NLOAQXKIIGTTRE-UHFFFAOYSA-N	No	5.4	514.366	0
14550603	3,4-dihydropyridine			C5H7N	C1CC=NC=C1	RDOAUPPSCNSYPM-UHFFFAOYSA-N	No	0.2	81.058	0
14844438	l-tagatose-1-phosphate			C6H13O9P	C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)O	ZKLLSNQJRLJIGT-LFRDXLMFSA-N	No	-4.3	260.03	0
14837821	Norbuprenorphine			C25H35NO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O	YOYLLRBMGQRFTN-UHFFFAOYSA-N	No	3.8	413.257	0
14730433	flavoayamenin			C28H32O15	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O	VGGSULWDCMWZPO-UHFFFAOYSA-N	No	-1.1	608.174	0
14517398	SCHEMBL2473454			C6H11BrN2O2	C(CCBr)CC(=O)NC(=O)N	SKFRGSRQSUDSCM-UHFFFAOYSA-N	No	0.7	222	0
14897383	O-propargyl glycine			C5H7NO2	C#CCOC(=O)CN	LVXKXXVVNAOYRJ-UHFFFAOYSA-N	No	-0.7	113.048	0
14629542	Bastadin 6			C34H26Br6N4O8	C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br	WSOCBHDTRCSWRH-CRRQYMGRSA-N	No	10.2	1097.679	0
14743531	SCHEMBL122345			C16H21NO3	CC1=CC2=C(C=C1)OC(C(C2N3CCCC3=O)O)(C)C	IAZFPNSRKHMRMC-UHFFFAOYSA-N	No	1.4	275.152	0
14653378	Estradiol 3-Valerate			C23H32O3	CCCCC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4O)C	IFDPLCRWEBQEAJ-RBRWEJTLSA-N	No	4.2	356.235	0
14574745	2,3-dinitrophenylhydrazine			C6H6N4O4	C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])NN	SJZIQFAWJHIIKW-UHFFFAOYSA-N	No	1.4	198.039	0
14876800	67992-01-2			C9H13NO3	CC(CN)(C1=CC(=C(C=C1)O)O)O	XPJCJBZNTQSXJR-UHFFFAOYSA-N	No	-0.4	183.09	0
14936877	SCHEMBL4537914			C10H11NO2	C1=CC=C2C(=C1)C(=CN2)CCOO	GJCJRVUNFNGHQL-UHFFFAOYSA-N	No	1.9	177.079	0
14769208	Luteolin 4',7-diglucoside			C27H30O16	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	CFVDPAXOTMTQCU-IPOZFMEPSA-N	No	-1.3	610.153	0
14954078	iminodimethylenephosphonic acid			C2H6NO3P	C(C=N)P(=O)(O)O	FOEWAQDQXRTJTP-UHFFFAOYSA-N	No	-2	123.009	0
14985588	N-Oxalyl-L-alanine			C5H7NO5	CC(C(=O)O)NC(=O)C(=O)O	TZPZMVZGJVYAML-REOHCLBHSA-N	No	-0.5	161.032	0
14844436	D-Xylulose 1-phosphate		HMDB0006534	C5H11O8P	C(C(C(C(=O)COP(=O)(O)O)O)O)O	NBOCCPQHBPGYCX-NQXXGFSBSA-N	No	-3.7	230.019	0
14585507	SCHEMBL4358832			C24H38O4	CCCCCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)CCCCC	MVKCUGCBIAXIAJ-UHFFFAOYSA-N	No	8.1	390.277	0
14753409	6-ethyl-3-hydroxy-2-methyl-4-pyrone			C8H10O3	CCC1=CC(=O)C(=C(O1)C)O	MOVXRZYRDPFMQW-UHFFFAOYSA-N	No	1.2	154.063	0
14851316	compound 10b [PMID: 1597859]			C23H25FN4O4	CC(C)C1=NN(C(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=NC=CN=C3	DPRJPRMZJGWLHY-HNGSOEQISA-N	No	2	440.186	0
14907381	SCHEMBL3762			C4H3FN2O2	C1=CN(C(=O)NC1=O)F	SNKDCTFPQUHAPR-UHFFFAOYSA-N	No	-0.4	130.018	0
14577197	(S,R,R,S)-Nebivolol			C22H25F2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O	KOHIRBRYDXPAMZ-UBBRYJJRSA-N	No	3	405.175	0
14752836	CHEMBL302949			C20H33N5O8	CC(C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O)NC(=O)C	WEHBHXDRVGQJJY-MXAVVETBSA-N	No	-6	471.233	0
14849339	SCHEMBL298347			C6H12O3	CC(=O)OC(C)(C)OC	AIWQKIZRPSRBQA-UHFFFAOYSA-N	No	0.7	132.079	0
14772328	N-Methacryloyl-Gly-Gly-ONp			C14H15N3O6	CC(=C)C(=O)NCC(=O)NCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]	NASINQZGKRQIRS-UHFFFAOYSA-N	No	1.2	321.096	0
14873397	(2S)-(+)-Amino-6-iodoacetamidohexanoic acid			C8H15IN2O3	C(CCNC(=O)CI)CC(C(=O)O)N	PEVDSQTZJOGTKZ-UHFFFAOYSA-N	No	-2.1	314.013	0
14687962	1019-21-2			C14H12N2	C1=CC=C2C(=C1)C=CC=C2CC3=NC=CN3	SWDBYQPERYMOIS-UHFFFAOYSA-N	No	3.3	208.1	0
14894290	NA			C25H49NO4	CCCCCCCCCCOC(=O)CCC(C(=O)OCCCCCCCCCC)N	IEVBCMFUKWLMIJ-QHCPKHFHSA-N	No	8.4	427.366	0
14806225	SCHEMBL1674809			C10H20O3S	CC1CCC(C(C1)S(=O)(=O)O)C(C)C	DCWMBEUQQVVRLL-UHFFFAOYSA-N	No	2.6	220.113	0
14536538	RP 60180			C23H29N3OS	CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4	KXMAIWXPZGQNCR-KRWDZBQOSA-N	No	4.9	395.203	0
14768067	2-(2-hydroxy-1H-indol-3-yl)acetic acid	C21619		C10H9NO3	C1=CC=C2C(=C1)C(=C(N2)O)CC(=O)O	CBECDMSAFNHLHY-UHFFFAOYSA-N	No	1.5	191.058	0
14656537	cyclopent-3-ene-1,1-diyldimethanol			C7H12O2	C1C=CCC1(CO)CO	RUHAWWJUERMTEW-UHFFFAOYSA-N	No	0.1	128.084	0
14833442	1-Dibenzofurancarboxylic acid			C13H8O3	C1=CC=C2C(=C1)C3=C(C=CC=C3O2)C(=O)O	UZVGSSNIUNSOFA-UHFFFAOYSA-N	No	3.2	212.047	0
14528803	2,4,7-Trihydroxy-9H-xanthene-9-one			C13H8O5	C1=CC2=C(C=C1O)C(=O)C3=CC(=CC(=C3O2)O)O	ZCDBFCHEVRRYJT-UHFFFAOYSA-N	No	1.9	244.037	0
14598502	L-glutamate			C5H8NO4-	C(CC(=O)O)C(C(=O)[O-])N	WHUUTDBJXJRKMK-VKHMYHEASA-M	No	-3	146.045	-1
14777390	Praecoxin A			C41H28O27	C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O	KBZKILXBWBDWAU-MDOPOXHGSA-N	No	1.3	952.082	0
14554235	LL-dityrosine			C18H20N2O6	C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C=CC(=C2)CC(C(=O)O)N)O)O	OQALFHMKVSJFRR-KBPBESRZSA-N	No	-3.8	360.132	0
14598008	Coal			AlCo	[Al]#[Co]	MDKXFHZSHLHFLN-UHFFFAOYSA-N	No	NA	85.915	0
14963589	iron(III) picolinate			C18H15FeN3O6	C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.[Fe]	LPRZXZYVRKHXOA-UHFFFAOYSA-N	Yes	NA	425.031	0
14515707	Schisandrin B			C23H28O6	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3	RTZKSTLPRTWFEV-CHWSQXEVSA-N	No	5.1	400.189	0
14520970	5-Galloylquinic acid			C14H16O10	C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O	LDPLFHGGZNSKDS-AOGLXQGOSA-N	No	-1.2	344.074	0
14801905	Way-100135			C24H35Cl2N3O2	CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3.Cl.Cl	VJGZNBYDSDEOED-UHFFFAOYSA-N	Yes	NA	467.211	0
14679811	DPDPE			C30H39N5O7S2	CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)N)C	MCMMCRYPQBNCPH-UHFFFAOYSA-N	No	-0.6	645.229	0
14823028	90505-66-1			C27H32N2O3	CC(CCC1=CC=C(C=C1)C(=O)N)N(CC(C2=CC=CC=C2)O)CC(C3=CC=CC=C3)O	OPPQEWZOPDBGAS-BQQUOAEZSA-N	No	3.6	432.241	0
14801906	133025-23-7			C24H35Cl2N3O2	CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3.Cl.Cl	VJGZNBYDSDEOED-FJSYBICCSA-N	Yes	NA	467.211	0
14564502	Macranthoidin A			C59H96O27	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O	VUEGHZSQVJADCO-UHFFFAOYSA-N	No	-1.9	1236.614	0
14679813	DPDPE			C30H39N5O7S2	CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)N)C	MCMMCRYPQBNCPH-NEUULRRLSA-N	No	-0.6	645.229	0
14822549	cinchonine			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-NOKGALJISA-N	No	2.7	294.173	0
14788250	granisetron			C18H24N4O	CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	MFWNKCLOYSRHCJ-ZIAGYGMSSA-N	No	2.8	312.195	0
14671512	1,1,2-Trichloroethanol			C2H3Cl3O	C(C(O)(Cl)Cl)Cl	HYCHPIPDVAXCCJ-UHFFFAOYSA-N	No	1.4	147.925	0
14761447	2-(trifluoromethyl)isonicotinic acid			C7H4F3NO2	C1=CN=C(C=C1C(=O)O)C(F)(F)F	BZFGKBQHQJVAHS-UHFFFAOYSA-N	No	1.3	191.019	0
93543	CV-6504			C15H15NO2	CC1=C(C(=O)C(=C(C1=O)C)CC2=CN=CC=C2)C	IPGAFOVEIIWXFR-UHFFFAOYSA-N	No	2.5	241.11	0
24832647	NIOSH/AN7744000			C15H23ClN2O	CC1=C(C(=CC=C1)C)N(C)C(=O)CN2CCCC2.Cl	ZSLIJPSTSVSMTA-UHFFFAOYSA-N	Yes	NA	282.15	0
6199	Psoralen	"C09305;D08450"	HMDB0034272	C11H6O3	C1=CC(=O)OC2=CC3=C(C=CO3)C=C21	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	No	2.3	186.032	0
107680	Aminomethylpsoralen			C15H15NO3	CC1=CC(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)CN)C	WBIICVGYYRRURR-UHFFFAOYSA-N	No	1.9	257.105	0
6755	Lawsone	C10368		C10H6O3	C1=CC=C2C(=C1)C(=CC(=O)C2=O)O	WVCHIGAIXREVNS-UHFFFAOYSA-N	No	0.9	174.032	0
8530	1,4-NAPHTHOQUINONE	C02617		C10H6O2	C1=CC=C2C(=O)C=CC(=O)C2=C1	FRASJONUBLZVQX-UHFFFAOYSA-N	No	1.7	158.037	0
14801	Manganese dioxide	C21744		MnO2	O=[Mn]=O	NUJOXMJBOLGQSY-UHFFFAOYSA-N	No	NA	86.928	0
72941490	ORGOTEIN			Cu4Zn4+16	[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Zn+2].[Zn+2].[Zn+2].[Zn+2]	TUGDLVFMIQZYPA-UHFFFAOYSA-N	Yes	NA	515.426	16
4507	nitrendipine	"C07713;D00629"	HMDB0015187	C18H20N2O6	CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C	PVHUJELLJLJGLN-UHFFFAOYSA-N	No	2.9	360.132	0
47247	IN 265			C17H24Br2N2O	C[N+]1(CCOCC1)CCC[N+]2=CC3=CC=CC=C3C=C2.[Br-].[Br-]	SVSWMJWPWQDOBP-UHFFFAOYSA-L	Yes	NA	432.023	0
104775	butyrate			C4H7O2-	CCCC(=O)[O-]	FERIUCNNQQJTOY-UHFFFAOYSA-M	No	1.4	87.045	-1
104903	Tirilazad	D08606		C38H52N6O2	CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C	RBKASMJPSJDQKY-RBFSKHHSSA-N	No	5.9	624.415	0
104902	Tirilazad mesylate	D01930		C39H56N6O5S	CC1CC2C3CCC4=CC(=O)C=CC4(C3=CCC2(C1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C.CS(=O)(=O)O	HPZOOQSXPMEJBV-ODCFVKFUSA-N	Yes	NA	720.403	0
16133915	Phosphodiester			C196H245N80O115P19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O	FPKBIYKAYFGTKG-UHFFFAOYSA-N	No	-38.7	6149.086	0
135349	MLS000069740			C20H30Cl2N2O4S	CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.CS(=O)(=O)O	OJPHNZCUXUUVKU-JAXOOIEVSA-N	Yes	NA	464.13	0
5283155	12(S)-HETE	C14777		C20H32O3	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O	ZNHVWPKMFKADKW-LQWMCKPYSA-N	No	5.2	320.235	0
16590	DIALLYL DISULFIDE	C08369	HMDB0033966	C6H10S2	C=CCSSCC=C	PFRGXCVKLLPLIP-UHFFFAOYSA-N	No	2.2	146.022	0
11617	DIALLYL SULFIDE	C08370	HMDB0036491	C6H10S	C=CCSCC=C	UBJVUCKUDDKUJF-UHFFFAOYSA-N	No	2.2	114.05	0
11194	ALLYL ETHER			C6H10O	C=CCOCC=C	ATVJXMYDOSMEPO-UHFFFAOYSA-N	No	1.4	98.073	0
12377	Dipropyl disulfide	C08373	HMDB0031472	C6H14S2	CCCSSCCC	ALVPFGSHPUPROW-UHFFFAOYSA-N	No	2.7	150.054	0
8118	Propyl sulfide		HMDB0031431	C6H14S	CCCSCCC	ZERULLAPCVRMCO-UHFFFAOYSA-N	No	2.7	118.082	0
8114	Dipropyl ether			C6H14O	CCCOCCC	POLCUAVZOMRGSN-UHFFFAOYSA-N	No	2	102.104	0
11002	Dibutyl sulfide		HMDB0031660	C8H18S	CCCCSCCCC	HTIRHQRTDBPHNZ-UHFFFAOYSA-N	No	3.4	146.113	0
6	1-chloro-2,4-dinitrobenzene	C14397		C6H3ClN2O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl	VYZAHLCBVHPDDF-UHFFFAOYSA-N	No	2.3	201.978	0
50294	NEDOCROMIL	"C07255;D05129"	HMDB0014854	C19H17NO7	CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O	RQTOOFIXOKYGAN-UHFFFAOYSA-N	No	2.2	371.101	0
50295	NEDOCROMIL SODIUM	D00527		C19H15NNa2O7	CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)[O-])C(=O)C=C(N2CC)C(=O)[O-].[Na+].[Na+]	JQEKDNLKIVGXAU-UHFFFAOYSA-L	Yes	NA	415.064	0
3048107	IN 182			C21H31Br2N3	CC[N+](CC)(CC)CCC[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2)C.[Br-].[Br-]	XPUWXYXPAIXPPK-UHFFFAOYSA-M	Yes	NA	485.086	0
1864	6-HYDROXYMELATONIN	C05643	HMDB0004081	C13H16N2O3	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O	OMYMRCXOJJZYKE-UHFFFAOYSA-N	No	1.2	248.116	0
129630757	6-hydroxymelatonin sulfate			C13H14N2O7S	CC(=O)NCCC1=C2N(C3=CC(=C(C=C31)OC)O)OS(=O)(=O)O2	NOHSTXXKVUVVPU-UHFFFAOYSA-N	No	1.4	342.052	0
71581456	Cyclin D1			C43H71N9O11S2	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CCSC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)O)N	KQNLWNLMABECAI-RDEFYCSLSA-N	No	-0.3	953.471	0
15789245	Thiazine			C4H5NS	C1=CNSC=C1	AGIJRRREJXSQJR-UHFFFAOYSA-N	No	1.4	99.014	0
4197	milrinone	"C07224;D00417"	HMDB0014380	C12H9N3O	CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2	PZRHRDRVRGEVNW-UHFFFAOYSA-N	No	0	211.075	0
4674	PAMIDRONIC ACID	"C07395;D07281"	HMDB0014427	C3H11NO7P2	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O	WRUUGTRCQOWXEG-UHFFFAOYSA-N	No	-6.9	235.001	0
3202	edrophonium	C06976	HMDB0015145	C10H16NO+	CC[N+](C)(C)C1=CC(=CC=C1)O	VWLHWLSRQJQWRG-UHFFFAOYSA-O	No	1.8	166.123	1
3410	formoterol	"C07805;D07990"	HMDB0015118	C19H24N2O4	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O	BPZSYCZIITTYBL-UHFFFAOYSA-N	No	1.8	344.174	0
6124	N-NITROSODIMETHYLAMINE	C14704	HMDB0031419	C2H6N2O	CN(C)N=O	UMFJAHHVKNCGLG-UHFFFAOYSA-N	No	-0.6	74.048	0
5310993	ACIPIMOX	D07190		C6H6N2O3	CC1=CN=C(C=[N+]1[O-])C(=O)O	DJQOOSBJCLSSEY-UHFFFAOYSA-N	No	-1	154.038	0
3950	lomustine	"C07079;D00363"	HMDB0015337	C9H16ClN3O2	C1CCC(CC1)NC(=O)N(CCCl)N=O	GQYIWUVLTXOXAJ-UHFFFAOYSA-N	No	2.8	233.093	0
71306834	INTERFERON ALFA-2B			C16H17Cl3I2N3NaO5S	CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2.C(S(=O)(=O)[O-])(I)I.[Na+]	MIXCUJKCXRNYFM-UHFFFAOYSA-M	Yes	NA	744.794	0
135483998	5-Methyltetrahydrofolate		HMDB0001396	C20H25N7O6	CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	ZNOVTXRBGFNYRX-ZGTCLIOFSA-N	No	-0.5	459.187	0
135398650	(6S)-Tetrahydrofolic acid	C00101		C19H23N7O6	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	MSTNYGQPCMXVAQ-RYUDHWBXSA-N	No	-0.6	445.171	0
51605	FENOXYCARB	C11078		C17H19NO4	CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2	HJUFTIJOISQSKQ-UHFFFAOYSA-N	No	4.3	301.131	0
3048100	IN 221			C21H29Br2N3	CC1=[N+](C=CC2=C1N=C3C2C=CC=C3)CCC[N+]4(CCCCC4)C.[Br-].[Br-]	SRLCHVJVHAVSJB-UHFFFAOYSA-L	Yes	NA	483.071	0
135400182	Raltitrexed	"C11372;D01064"	HMDB0014438	C21H22N4O6S	CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1	IVTVGDXNLFLDRM-HNNXBMFYSA-N	No	1.4	458.126	0
99735	4-Hydroxycyclophosphamide	C07643	HMDB0013856	C7H15Cl2N2O3P	C1COP(=O)(NC1O)N(CCCl)CCCl	RANONBLIHMVXAJ-UHFFFAOYSA-N	No	0.2	276.02	0
5453	thiotepa	"C07641;D00583"	HMDB0015576	C6H12N3PS	C1CN1P(=S)(N2CC2)N3CC3	FOCVUCIESVLUNU-UHFFFAOYSA-N	No	0.5	189.049	0
7090	Phenidone			C9H10N2O	C1CN(NC1=O)C2=CC=CC=C2	CMCWWLVWPDLCRM-UHFFFAOYSA-N	No	0.9	162.079	0
46173848	Bufadienolide	C16921		C24H34O2	CC12CCCCC1CCC3C2CCC4(C3CCC4C5=COC(=O)C=C5)C	YBPMPRDOWHIVNA-XTBIJCDISA-N	No	7.2	354.256	0
5284613	proscillaridin	"C12816;D01379"		C30H42O8	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	MYEJFUXQJGHEQK-ALRJYLEOSA-N	No	1.9	530.288	0
4951	Proscillaridin A			C30H42O8	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	MYEJFUXQJGHEQK-UHFFFAOYSA-N	No	1.9	530.288	0
135463029	2',3'-Dideoxyguanosine			C10H13N5O3	C1CC(OC1CO)N2C=NC3=C2N=C(NC3=O)N	OCLZPNCLRLDXJC-NTSWFWBYSA-N	No	-0.9	251.102	0
10909430	Bacitracin A	C15482	HMDB0014764	C66H103N17O16S	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4	CLKOFPXJLQSYAH-ABRJDSQDSA-N	No	-4.1	1421.749	0
5246	sodium taurocholate			C26H44NNaO7S	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	JAJWGJBVLPIOOH-UHFFFAOYSA-M	Yes	NA	537.274	0
4006	malotilate	D01770		C12H16O4S2	CC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)C	YPIQVCUJEKAZCP-UHFFFAOYSA-N	No	3.8	288.049	0
61671	Sodium orthovanadate			Na3O4V	[O-][V](=O)([O-])[O-].[Na+].[Na+].[Na+]	IHIXIJGXTJIKRB-UHFFFAOYSA-N	Yes	NA	183.893	0
34007	VANADYL SULFATE			O5SV	[O-]S(=O)(=O)[O-].O=[V+2]	UUUGYDOQQLOJQA-UHFFFAOYSA-L	Yes	NA	162.891	0
40846	Muramyl Dipeptide			C19H32N4O11	CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	BSOQXXWZTUDTEL-IXJLSLDXSA-N	No	-3.7	492.207	0
133276	Murametide			C20H34N4O11	CC(C(=O)NC(CCC(=O)N)C(=O)OC)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	OXSVRXKURHXDIV-OTVXWGLQSA-N	No	-3.4	506.222	0
6917721	MURABUTIDE			C23H40N4O11	CCCCOC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	ZDSXRJABOCTJTD-HUYBTDLASA-N	No	-2.1	548.269	0
53627505	hydroxypropyl			C3H5O	[CH2]CC=O	OKLJCUVZLNSGJI-UHFFFAOYSA-N	No	0.6	57.034	0
44263857	Methylcellulose			C29H54O16	COCC1C(C(C(C(O1)OC2C(OC(C(C2OC)OC)OC3C(OC(C(C3OC)OC)OC)COC)COC)OC)OC)OC	LNAZSHAWQACDHT-XIYTZBAFSA-N	No	-1.5	658.341	0
3828	khellin	C09010		C14H12O5	CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC	HSMPDPBYAYSOBC-UHFFFAOYSA-N	No	2.3	260.068	0
64944	2',7'-Dichlorofluorescein			C20H10Cl2O5	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=CC(=C(C=C35)Cl)O)O)Cl	VFNKZQNIXUFLBC-UHFFFAOYSA-N	No	4.7	399.991	0
31374	N,N-DIMETHYLACETAMIDE	C20339		C4H9NO	CC(=O)N(C)C	FXHOOIRPVKKKFG-UHFFFAOYSA-N	No	-0.8	87.068	0
5714572	MLS000327715			C12H9N3O	C1=CC=C2C(=C1)C(=CC3=CN=CN3)C(=O)N2	VEEGZPWAAPPXRB-YHYXMXQVSA-N	No	1.1	211.075	0
5394	temozolomide	D06067	HMDB0014991	C6H6N6O2	CN1C(=O)N2C=NC(=C2N=N1)C(=O)N	BPEGJWRSRHCHSN-UHFFFAOYSA-N	No	-1.1	194.055	0
9828626	9-cis-beta-carotene	C20484	HMDB0112264	C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C	OENHQHLEOONYIE-BVZAMQQESA-N	No	13.5	536.438	0
9281	298-83-9	"C13503;D02003"		C40H30Cl2N10O6	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]	FSVCQIDHPKZJSO-UHFFFAOYSA-L	Yes	NA	816.173	0
9853362	1871-22-3			C40H32Cl2N8O2	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=CC=C4)C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=CC=C7)C8=CC=CC=C8.[Cl-].[Cl-]	MUUHXGOJWVMBDY-UHFFFAOYSA-L	Yes	NA	726.203	0
53477732	7a-Hydroxycholesterol		HMDB0001496	C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	OYXZMSRRJOYLLO-AWBHSAGMSA-N	No	7.4	402.35	0
16132412	Sermorelin acetate			C151H250N44O44S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N.CC(=O)O	BVLCEKWPOSAKSZ-YQMCHIOTSA-N	Yes	NA	3416.843	0
71308159	Bafilomycin			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-NIVQKVTJSA-N	No	6	622.408	0
2287	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-UHFFFAOYSA-N	No	6	622.408	0
23415601	Landmaster			C3H5NO5P-3	C(C(=O)[O-])NCP(=O)([O-])[O-]	XDDAORKBJWWYJS-UHFFFAOYSA-K	No	-4.1	165.991	-3
3955344	Alizarin Red S			C14H7NaO7S	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)[O-].[Na+]	HFVAFDPGUJEFBQ-UHFFFAOYSA-M	Yes	NA	341.981	0
5281416	Esculetin	C09263	HMDB0030819	C9H6O4	C1=CC(=O)OC2=CC(=C(C=C21)O)O	ILEDWLMCKZNDJK-UHFFFAOYSA-N	No	1.2	178.027	0
121596042	Calciseptine			C299H468N90O87S10	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)O)CCCCN)C(C)O)C)CCCNC(=N)N)CC(C)C)CO)C)CCCCN)CC4=CN=CN4)C(C)CC)CC5=CC=C(C=C5)O)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC6=CC=CC=C6)CCSC)CCCCN)CC7=CC=C(C=C7)O)C(C)O)CC(=O)N)CCC(=O)O)C(C)C)C(=O)NCC(=O)NC8CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C9CCCN9C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C8=O)C(C)O)C)CCSC)CC1=CNC2=CC=CC=C21)CC1=CC=C(C=C1)O)CCC(=O)N)C(C)O)CCC(=O)O)C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)CCCCN)CC(=O)O)CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O)CCCNC(=N)N)CCC(=O)O)CO)C(C)CC)CC1=CC=C(C=C1)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)N)C(C)O)CCCNC(=N)N	GTSCNQPMGNAJSH-YHFCJVPQSA-N	No	-29.7	7034.227	0
24774	Arginine oxytocin			C43H67N15O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	OXDZADMCOWPSOC-UHFFFAOYSA-N	No	-5.1	1049.454	0
5479989	BB-2116			C24H38N4O6S	CC(C)CC(C(CSC1=CC=C(C=C1)O)C(=O)NO)C(=O)NC(CCCCNC(=O)C)C(=O)NC	JXPAEGFEJLMUOM-HKBOAZHASA-N	No	1.6	510.251	0
55310	Inositol triphosphate			C6H15O15P3	C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	MMWCIQZXVOZEGG-HOZKJCLWSA-N	No	-7	419.962	0
11849104	Org-7268			C32H55N2O3+	CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCCCC5)C)C)[N+]6(CCCCC6)C	KHTHYBVBGJQSIO-OOJCLDBCSA-N	No	6	515.421	1
2912	cypermethrin	"C10984;D07763"		C22H19Cl2NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	KAATUXNTWXVJKI-UHFFFAOYSA-N	No	6	415.074	0
68579	Estradurin			C18H27O6P	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.OP(=O)(O)O	DGPHKOYFSODERC-CMZLOHJFSA-N	Yes	NA	370.155	0
259331	estramustine	"C11228;D04066"	HMDB0015327	C23H31Cl2NO3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	FRPJXPJMRWBBIH-RBRWEJTLSA-N	No	4	439.168	0
259329	ESTRAMUSTINE PHOSPHATE			C23H32Cl2NO6P	CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	ADFOJJHRTBFFOF-RBRWEJTLSA-N	No	2.9	519.134	0
6434488	Empenthrin	C18524		C18H26O2	CCC=C(C)C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C	YUGWDVYLFSETPE-JLHYYAGUSA-N	No	5	274.193	0
3283	DIETHYL ETHER	"C13240;D01772"	HMDB0062326	C4H10O	CCOCC	RTZKZFJDLAIYFH-UHFFFAOYSA-N	No	0.9	74.073	0
5281377	Genistin	C09126		C21H20O10	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O	ZCOLJUOHXJRHDI-CMWLGVBASA-N	No	0.9	432.106	0
131751509	daidzein-4',7-diglucoside		HMDB0033992	C27H30O14	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	VWEWSCDQMVNOJP-UHFFFAOYSA-N	No	-1.1	578.164	0
64966	thiazolyl blue tetrazolium			C18H16N5S+	CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C	FTZIQBGFCYJWKA-UHFFFAOYSA-N	No	6.5	334.113	1
64965	Thiazolyl blue			C18H16BrN5S	CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C.[Br-]	AZKSAVLVSZKNRD-UHFFFAOYSA-M	Yes	NA	413.031	0
2733535	C18-Paf-acether			C28H58NO7P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	ZXCIEWBDUAPBJF-MUUNZHRXSA-N	No	7.6	551.395	0
5280458	Galactosylsphingosine	C01747	HMDB0000648	C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-PIIMIWFASA-N	No	3.7	461.335	0
11373	6-AMINOQUINOLINE			C9H8N2	C1=CC2=C(C=CC(=C2)N)N=C1	RJSRSRITMWVIQT-UHFFFAOYSA-N	No	1.3	144.069	0
14521039	Lyoniside			C27H36O12	COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(CO4)O)O)O	GWDZRGQRNHELQM-VEKSOEEBSA-N	No	0.5	552.221	0
14573963	Dicyclopentadienyliron			C10H20Fe	C1CCCC1.C1CCCC1.[Fe]	KPCCMGYPEIQAEN-UHFFFAOYSA-N	Yes	NA	196.091	0
14727313	Manzamine A	C19898		C36H44N4O	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78	FUCSLKWLLSEMDQ-SHIWRGCWSA-N	No	5.7	548.352	0
14823035	CHEMBL38486			C20H24ClNO4	CC(CC1=CC=C(C=C1)OCC(=O)OC)NCC(C2=CC(=CC=C2)Cl)O	ZFLBZHXQAMUEFS-KUHUBIRLSA-N	No	3.6	377.139	0
14601425	Ncq-298			C16H23IN2O4	CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2O)I)OC)OC	BKJGKGPGPACEQW-JTQLQIEISA-N	No	2.3	434.07	0
14976739	Epibatidine			C11H13ClN2	C1CC2C(CC1N2)C3=CN=C(C=C3)Cl	NLPRAJRHRHZCQQ-DJBFQZMMSA-N	No	2.2	208.077	0
14580381	85081-18-1			C19H29NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC	WEQLWGNDNRARGE-DJIMGWMZSA-N	No	3.2	319.215	0
14755357	D-Norvaline,4-oxo-5-phosphono-			C5H10NO6P	C(C(C(=O)O)N)C(=O)CP(=O)(O)O	OLCWOBHEVRCMLO-BYPYZUCNSA-N	No	-5.5	211.025	0
14513727	Methyl Blue			C37H27N3Na2O9S3	C1=CC(=NC2=CC=C(C=C2)S(=O)(=O)[O-])C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]	MCPLVIGCWWTHFH-UHFFFAOYSA-L	Yes	NA	799.07	0
14999388	1-Dehydro-10-gingerdione			C21H30O4	CCCCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC	QJDGTTCAEQPSJA-ACCUITESSA-N	No	5.7	346.214	0
14801907	(S)-N-TERT-BUTYL-3-(4-(2-METHOXYPHENYL)-PIPERAZIN-1-YL)-2-PHENYLPROPANAMIDE DIHYDROCHLORIDE			C24H35Cl2N3O2	CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3.Cl.Cl	VJGZNBYDSDEOED-FAVHNTAZSA-N	Yes	NA	467.211	0
14589187	Quinine N-Oxide			C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[N+]3(CC4C=C)[O-])O	WVDIZKMXQMCCAA-UHFFFAOYSA-N	No	2.9	340.179	0
14741041	CT-77			C27H42N6O11	C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CCCCNC(=O)CCN2C(=O)C=CC2=O)CC(=O)O)CC(=O)O	YSFRJBOYSGQQJZ-UHFFFAOYSA-N	No	-11	626.291	0
14774265	hydrocortisone sodium phosphate			C21H29Na2O8P	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]	RYJIRNNXCHOUTQ-UHFFFAOYSA-L	Yes	NA	486.14	0
14574052	5-fluoresceinamine			C20H13NO5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5N)O	XGCPRNALUJTCRO-UHFFFAOYSA-N	No	2.7	347.079	0
14751843	102417-86-7			C13H18ClN	CC1=CC=CC=C1C2=CCN(CC2)C.Cl	QLIQCKBPYIWPTE-UHFFFAOYSA-N	Yes	NA	223.113	0
14770792	Cgs-26129			C16H23NO3S2	CC1=CC=CC=C1CC(CS)C(=O)NC(CCSC)C(=O)O	FGXXIAHRYGHABD-KBPBESRZSA-N	No	2.2	341.112	0
14564503	Macranthoidin A			C59H96O27	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O	VUEGHZSQVJADCO-UGZFTLGKSA-N	No	-1.9	1236.614	0
14590080	Anemoside B4			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O	OUHBKBTZUPLIIA-UHFFFAOYSA-N	No	-1.2	1220.619	0
14760581	Ambinine			C23H27NO6	CC12C(CC3=CC(=C(C=C3C1N(CC4=C5C(=C(C=C24)OC)OCO5)C)OC)OC)O	CUVAOVCIXOPMNR-WTIAFYNJSA-N	No	2.8	413.184	0
14535398	2-bromopropanoate			C3H4BrO2-	CC(C(=O)[O-])Br	MONMFXREYOKQTI-UHFFFAOYSA-M	No	1.6	150.939	-1
14836713	Span 85		HMDB0029889	C60H108O8	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	PRXRUNOAOLTIEF-WUOFIQDXSA-N	No	21.5	956.804	0
14701436	1alpha,25-dihydroxyvitamin d4			C28H46O3	CC(CCC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	LLPKQBJHBHLEIV-BSJKTULNSA-N	No	5.5	430.345	0
14839813	1-(m-Astatobenzyl)guanidine			C8H10AtN3	C1=CC(=CC(=C1)[At])CN=C(N)N	IYQVCXUVFGAHEZ-UHFFFAOYSA-N	No	NA	358.075	0
14632994	Curcumenone		HMDB0033253	C15H22O2	CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C	HUZJLWLCLJEXEL-UHFFFAOYSA-N	No	2.4	234.162	0
14626804	Quinestradol			C23H32O3	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC5CCCC5	ODYKCPYPRCJXLY-PZORDLPLSA-N	No	4	356.235	0
14502645	hypocrellin a			C30H26O10	CC(=O)C1C2=C(C(=C3C(=O)C=C(C4=C5C(=CC(=O)C6=C(C(=C(CC1(C)O)C(=C56)C2=C43)OC)O)OC)OC)O)OC	VANSZAOQCMTTPB-RNAHPLFWSA-N	No	4	546.153	0
14958952	NNC-756			C19H20ClNO2	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OCC4)O)Cl	SKMVRXPBCSTNKE-UHFFFAOYSA-N	No	4	329.118	0
14952319	UNII-V2R5XJJMKY			C20H15IO2	C1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)I	UZROBUMQMJPIIU-UHFFFAOYSA-N	No	6.3	414.012	0
14726612	6beta-Hydroxyprednisolone			C21H28O6	CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)O)O	LJGWPGVRXUUNAG-UJXAPRPESA-N	No	0.3	376.189	0
15479857	UNII-X9549G9WCL			C13H11N3O4	C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N	UVSMNLNDYGZFPF-MRVPVSSYSA-N	No	0.2	273.075	0
15173104	2-o-methyl-d-glucose			C7H14O6	COC(C=O)C(C(C(CO)O)O)O	QRAXLHLYZJCAKB-XZBKPIIZSA-N	No	-2.9	194.079	0
15178526	hydroxyoxazolone			C3H3NO3	C1=C(NC(=O)O1)O	COCAYFSBKVLUFY-UHFFFAOYSA-N	No	-0.4	101.011	0
15383724	2,3,4-Trichloro-5,7-dibromo-6-hydroxy-9-oxo-9H-xanthene-1-carboxylic acid			C14H3Br2Cl3O5	C1=C2C(=C(C(=C1Br)O)Br)OC3=C(C(=C(C(=C3C2=O)C(=O)O)Cl)Cl)Cl	VACTVHMWTMJUDO-UHFFFAOYSA-N	No	5.4	515.739	0
15275459	amino aspartic acid			C4H8N2O4	C(C(C(=O)O)NN)C(=O)O	RLFYROFKMULBFJ-REOHCLBHSA-N	No	-6.4	148.048	0
15445384	N-(Pyrrolidin-3-yl)benzamide			C11H14N2O	C1CNCC1NC(=O)C2=CC=CC=C2	FAVZGMWROXRERG-UHFFFAOYSA-N	No	1	190.111	0
15186452	SCHEMBL316701			C16H19NO	CC(C(C1=CC=CC=C1)OC2=CC=CC=C2)NC	ZBIWJMLBTKRPHN-UHFFFAOYSA-N	No	3.4	241.147	0
15380608	SCHEMBL4879748			C15H10O7	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=CC(=C3O)O)O)O)O	RHHKTLRCMFZKGD-UHFFFAOYSA-N	No	2.2	302.043	0
15388645	20096-52-0			C16H13NO3S	C1=CC=C(C=C1)NC2=CC=CC3=C2C=CC=C3S(=O)(=O)O	ZWOUDBQLZBOEMJ-UHFFFAOYSA-N	No	3.5	299.062	0
15027027	Phenylbis(fluorosulfonyl)methane			C7H6F2O4S2	C1=CC=C(C=C1)C(S(=O)(=O)F)S(=O)(=O)F	CGTXXOHGZVMQQS-UHFFFAOYSA-N	No	1.7	255.968	0
15041988	SCHEMBL2597432			C14H18O3	CC1=CC(=C(C2=C1CCC(O2)(C)C(=O)O)C)C	UISNLZGTDCPMJB-UHFFFAOYSA-N	No	3.2	234.126	0
15438778	SCHEMBL120894			C12H15N	CC1CC(=CCN1)C2=CC=CC=C2	MSMGWSNUIFTBCC-UHFFFAOYSA-N	No	2.1	173.12	0
15166313	SCHEMBL8500260			C19H23N3O3S	CC1=CC2=C(C=C1)N=C(N2)S(=O)CC3=NC=CC(=C3C)OCCCOC	NPAUGMOSZIWQPJ-UHFFFAOYSA-N	No	2.4	373.146	0
15017940	121574-43-4			C10H17N3O5	CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C	BALLJDWBMKIZEF-FSPLSTOPSA-N	No	-2.2	259.117	0
15309770	N-ethyl phenazine			C14H14N2	CCN1C2=CC=CC=C2NC3=CC=CC=C31	BYFDOJZLQJYMJF-UHFFFAOYSA-N	No	3.2	210.116	0
15473392	SCH-51866			C19H18F3N5O	CN1C(=O)C2=C(N=C(N2)CC3=CC=C(C=C3)C(F)(F)F)N4C1=NC5C4CCC5	JOSMPBVYYKRYLG-OLZOCXBDSA-N	No	3.1	389.146	0
15148285	69468-17-3			C4H12N2	CCCC(N)N	QVYARBLCAHCSFJ-UHFFFAOYSA-N	No	-0.2	88.1	0
15029203	N,N-Dimethyl-N-ethyl-2-(benzoyloxy)ethanaminium			C13H20NO2+	CC[N+](C)(C)CCOC(=O)C1=CC=CC=C1	IYTURLIRNIEDDE-UHFFFAOYSA-N	No	2.2	222.149	1
15391663	SCHEMBL16485923			C14H18N2O3	CC1(C(N(C(=N1)C2=CC=C(C=C2)C(=O)O)O)(C)C)C	DZJZPPMFVWQERG-UHFFFAOYSA-N	No	1.3	262.132	0
15284369	l-3-bromo-a-methyltyrosine			C10H12BrNO3	CC(CC1=CC(=C(C=C1)O)Br)(C(=O)O)N	PRMVDHPTFMEADE-JTQLQIEISA-N	No	-0.9	273	0
15248120	fluorocyclopropane			C3H5F	C1CC1F	XAVRRVJJYIFROR-UHFFFAOYSA-N	No	1.1	60.038	0
15459053	3-(aminomethyl)-2,4-dimethylpentane			C8H19N	CC(C)C(CN)C(C)C	YZMPGOSLRRXMSC-UHFFFAOYSA-N	No	2.2	129.152	0
15319978	88976-67-4			C8H7N3O2	C1=CC=C2C(=C1)C(=O)NN(C2=O)N	GAKDOEJMVPAICM-UHFFFAOYSA-N	No	-0.1	177.054	0
15303141	di-t-butyldimethylsilane			C10H24Si	CC(C)(C)[Si](C)(C)C(C)(C)C	FLUVFMWFBUHVNA-UHFFFAOYSA-N	No	NA	172.165	0
15490212	41240-13-5			C8H22N4	C(CN)CN(CCCN)CCN	XBVKJTPKQHUYHI-UHFFFAOYSA-N	No	-1.8	174.184	0
15388826	SCHEMBL8124488			C16H12O4	CC1=CC=C(C=C1)C2=CC3=C(C(=C(C=C3)O)O)OC2=O	IINCUCBAKKWVAV-UHFFFAOYSA-N	No	3.2	268.074	0
15200290	Q-100035			C20H15N3O6	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC=C(C5=C4)[N+](=O)[O-])O	VHXNKPBCCMUMSW-UHFFFAOYSA-N	No	0.8	393.096	0
15472574	22517-00-6			C10H12O3	CC1=C(C=CC(=C1)CCC(=O)O)O	ZPAIMGRPEHRDLH-UHFFFAOYSA-N	No	1.7	180.079	0
15266270	1-amino-3-fluoromethyl-5-methyl-adamantane			C12H20FN	CC12CC3CC(C1)(CC(C3)(C2)N)CF	JVAGSWCGOMXYJB-UHFFFAOYSA-N	No	2.2	197.158	0
15294775	SCHEMBL7895481			C7H9NO2	CC1=CNC(=C(C1=O)O)C	WFFOVSZIZLNKDK-UHFFFAOYSA-N	No	0.7	139.063	0
15012407	citrate			C6H4O7-4	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])[O-]	KSXLKRAZYZIYCZ-UHFFFAOYSA-K	No	1	187.996	-4
15378998	ATORVASTATIN CALCIUM			C66H68CaF2N4O10	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]	FQCKMBLVYCEXJB-MNSAWQCASA-L	Yes	NA	1154.453	0
15479177	18-methoxycoronaridine			C22H28N2O3	COCCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	DTJQBBHYRQYDEG-SVBQBFEESA-N	No	2.9	368.21	0
15241612	M-4125			C34H28FeP2	[CH-]1C=CC=C1P(C2=CC=CC=C2)C3=CC=CC=C3.[CH-]1C=CC=C1P(C2=CC=CC=C2)C3=CC=CC=C3.[Fe+2]	KZPYGQFFRCFCPP-UHFFFAOYSA-N	Yes	NA	554.102	0
15218577	Ammonium 2,4-dichlorophenoxyacetate			C8H9Cl2NO3	C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-].[NH4+]	AQKNQRMIGNOQQF-UHFFFAOYSA-N	Yes	NA	236.996	0
15329120	acrichine			C23H32ClN3O+2	CC[NH+](CC)CCCC(C)NC1=C2C=C(C=CC2=[NH+]C3=C1C=CC(=C3)Cl)OC	GPKJTRJOBQGKQK-UHFFFAOYSA-P	No	6.2	401.223	2
15489645	CCRIS 9163			C33H47N5O7	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)OC	MGSMSINQVPOBFG-GZNBNUPPSA-N	No	4.1	625.348	0
15086288	Inactin			C10H15N2NaO2S	CCC(C)C1(C(=O)NC(=S)[N-]C1=O)CC.[Na+]	SLZHLQUFNFXTHB-UHFFFAOYSA-M	Yes	NA	250.075	0
15097032	178688-44-3			C18H18ClNO4S	CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3Cl)C(=O)OC	GNHHCBSBCDGWND-UHFFFAOYSA-N	No	3.8	379.065	0
15092948	TRIMETHYLTIN			C6H18Sn2	C[Sn](C)C.C[Sn](C)C	CCRMAATUKBYMPA-UHFFFAOYSA-N	Yes	NA	327.945	0
15028307	CHEMBL415630			C45H57N9O13S3	CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)N	POJQCKMUKSKXST-GIZYWFQPSA-N	No	-1.5	1027.324	0
15090148	alcaligin			C16H28N4O8	C1CN(C(=O)CCC(=O)NCC(CCN(C(=O)CCC(=O)NCC1O)O)O)O	OZZLZFXDNDCIOU-RYUDHWBXSA-N	No	-4.1	404.191	0
15321941	nitrobenzanthrone			C17H9NO3	C1=CC=C2C(=C1)C3=C(C=CC4=C3C(=CC=C4)C2=O)[N+](=O)[O-]	VFMBFOFHUNNEPB-UHFFFAOYSA-N	No	4.1	275.058	0
15200213	Curacin B			C23H35NOS	CC1CC1C2=NC(CS2)C=CCCC=CC=C(C)CCC(CC=C)OC	LUEYTMPPCOCKBX-ORKGQLTPSA-N	No	6.1	373.244	0
15299165	Murametide			C20H34N4O11	CC(C(=O)NC(CCC(=O)N)C(=O)OC)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	OXSVRXKURHXDIV-GJFHAEARSA-N	No	-3.4	506.222	0
15290902	177034-98-9			C19H17N3O3	CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)NC(=O)C	FQJHGRUTMSOBTP-UHFFFAOYSA-N	No	2.2	335.127	0
15238661	Tin sulfide (SnS2)			S2Sn	S=[Sn]=S	ALRFTTOJSPMYSY-UHFFFAOYSA-N	No	NA	183.846	0
15308217	WVQFESJNOSYLJI-RGTRFGFKSA-N			C27H32F6O3	CC(CC#CC(C(F)(F)F)(C(F)(F)F)O)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	WVQFESJNOSYLJI-RGTRFGFKSA-N	No	4.9	518.226	0
15030364	Ciclotropii bromidum			C24H36BrNO2	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(C3CCCC3)C4=CC=CC=C4)C.[Br-]	WEUHJSOYWODZCN-MGYVYGPGSA-M	Yes	NA	449.193	0
15088179	42219-60-3			C23H32O4S	CC12CCC(=O)C=C1C(C(C3C2CCC4(C3CCC45CCC(=O)O5)C)SC)O	NWLBSWATTSRBOV-VEQADJSFSA-N	No	2	404.202	0
15388638	DPS-Cl			C16H12ClNO6S	COC1=C(C=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)S(=O)(=O)Cl)OC	RWWGSCKRYVTNJP-UHFFFAOYSA-N	No	2.4	381.007	0
15301616	138846-62-5			C16H24N2O12	C(CCNC(=O)CC(CC(=O)O)(C(=O)O)O)CNC(=O)CC(CC(=O)O)(C(=O)O)O	KUYCNLUJQMRORQ-UHFFFAOYSA-N	No	-4	436.133	0
15294098	monacolin L lactone			C19H28O3	CC1CCC2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O	BKZPCUPKVCPRQW-MHMDBQTNSA-N	No	3.6	304.204	0
15288638	8-OH-Pipat			C16H22INO	CCCN(CC=CI)C1CCC2=C(C1)C(=CC=C2)O	QBXHUZJZYDSLRH-CEOUIICOSA-N	No	4.4	371.075	0
15100413	Duocarmycin B1			C26H26BrN3O8	CC1(C(=O)C2=C3CC(CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)Br)C(=O)OC	SUWUAMDOMCWKCL-GWQKEKGPSA-N	No	3.7	587.09	0
15115604	Pneumocandin B0			C50H80N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O	DQXPFAADCTZLNL-UHFFFAOYSA-N	No	0.5	1064.564	0
15107598	UNII-NS11L99M06			C8H12Na2O4	C(CCCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+]	SDWYUQHONRZPMW-UHFFFAOYSA-L	Yes	NA	218.053	0
15236159	Astin C			C25H33Cl2N5O6	CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CC)C3=CC=CC=C3)CO	YWGAKIGNXGAAQR-UHFFFAOYSA-N	No	1.2	569.181	0
15118529	WIN-62577			C29H31N3O	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=NC6=NC7=CC=CC=C7N6C=C5CC34C	YBCYJDNOPAFFOW-XOAARHKISA-N	No	6	437.247	0
15764346	3326-31-6			C21H11NO5S	C1=CC2=C(C(=C1)N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	NUKUMXUIWPGENW-UHFFFAOYSA-N	No	4.8	389.036	0
15956718	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-3-methyl-2-[2-oxo-3-(4-pyridylmethyl)imidazolidin-1-yl]pentanamide			C36H48N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=CC=NC=C4	BLMFIRVFIYVBKR-MPGOGHBCSA-N	No	4.3	692.336	0
15919788	SCHEMBL115205			C10H9NO3	C1=CC2=C(C=C1O)C=C(N2)CC(=O)O	KCWQSNFJXVMEQC-UHFFFAOYSA-N	No	1.2	191.058	0
15648788	SCHEMBL16550			C6H13O9P	C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O	BGWGXPAPYGQALX-KAZBKCHUSA-N	No	-3.9	260.03	0
15930710	SCHEMBL8790			C8H8O4	C1=CC=C(C=C1)C(C(=O)O)(O)O	VKVOJYUPJRVDPP-UHFFFAOYSA-N	No	0.1	168.042	0
15575779	SCHEMBL3487755			C6H10O3	CC(CC=O)(CC=O)O	LCYUZYBDSOGPJQ-UHFFFAOYSA-N	No	-1.3	130.063	0
15558621	UNII-5CC6O389DK			C18H22N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	ZZHLYYDVIOPZBE-CQSZACIVSA-N	No	4.7	298.15	0
15690187	D-threo- 3-Pentulose			C5H10O5	C(C(C(=O)C(CO)O)O)O	WXYXERHRDKEISL-QWWZWVQMSA-N	No	-2.7	150.053	0
15788107	2-methoxypropane-1,2,3-tricarboxylic acid			C7H10O7	COC(CC(=O)O)(CC(=O)O)C(=O)O	PCQLOXBORLRAOT-UHFFFAOYSA-N	No	-1.5	206.043	0
15515469	2-(diphenylphosphanyl)-N-(2-thioethyl)-benzamide			C21H20NOPS	C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3C(=O)NCCS	LUVOWPKERHAYSK-UHFFFAOYSA-N	No	4.2	365.1	0
15942890	UNII-4MOL2J0TLY			C24H40N5O8+	C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)N)CCC(C(=O)O)N)CCCC(C(=O)O)N)CCC(C(=O)O)N	VEVRNHHLCPGNDU-MUGJNUQGSA-O	No	-10.2	526.288	1
15639915	SCHEMBL7202500			C20H26N4O8S	C1=CC(=CC=C1CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)N=C=S	JQAZYBNVSQMIBV-UHFFFAOYSA-N	No	-5.2	482.147	0
15876995	61919-29-7			C13H18N2O	CC1(C(N(C(=N1)C2=CC=CC=C2)O)(C)C)C	ZIMVUBZVBDQGEU-UHFFFAOYSA-N	No	1.8	218.142	0
15956725	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-3-methyl-2-[3-[(6-methyl-3-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]pentanamide			C37H50N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=CN=C(C=C4)C	PMPSNLHVCNOANE-KJNXZSLPSA-N	No	4.7	706.351	0
15818192	1propylthiouracil			C7H10N2OS	CCCN1C=CC(=O)NC1=S	HPJCTUJOHKGFNI-UHFFFAOYSA-N	No	0.7	170.051	0
15764027	4-Acetyl-2-hydroxybenzoic acid			C9H8O4	CC(=O)C1=CC(=C(C=C1)C(=O)O)O	MBBAIOHGDCOFGT-UHFFFAOYSA-N	No	1.7	180.042	0
15604015	ABC294640			C23H25ClN2O	C1C2CC3(CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4)C5=CC=C(C=C5)Cl	CAOTVXGYTWCKQE-UHFFFAOYSA-N	No	4.7	380.166	0
15956716	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-2-[2,4-dioxo-3-(3-pyridylmethyl)imidazolidin-1-yl]-3-methyl-pentanamide			C36H46N6O7S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CC(=O)N(C3=O)CC4=CN=CC=C4	CPMDWVXECGFUNF-ROJAQDSCSA-N	No	4.1	706.315	0
15956735	SCHEMBL1058084			C38H52N6O7S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)(C)C)N2CCN(C2=O)CC3=NC(=CC=C3)COC)O)S(=O)(=O)C4=CC=C(C=C4)C=NO	HCUQBDVZBPEFEG-AZZBBGPISA-N	No	4.1	736.362	0
15532987	pyrazine 2,5-dihydroxy			C4H6N2O2	C1=CN(C=CN1O)O	CBQKNCNWGRANJZ-UHFFFAOYSA-N	No	0.2	114.043	0
15956730	(2S)-N-[(1S,2R)-1-benzyl-3-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-amino]-2-hydroxy-propyl]-3-methyl-2-[2-oxo-3-(3-pyridylmethyl)imidazolidin-1-yl]pentanamide			C38H50N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)C=NO)O)N4CCN(C4=O)CC5=CN=CC=C5	RBNGSSQVWYZDMV-RCURVBAOSA-N	No	4.8	718.351	0
15764367	SCHEMBL7542561			C10H11N5O	COC1=CC=CC=C1C2=C(N=C(N=N2)N)N	PTROIWXVPNAVAM-UHFFFAOYSA-N	No	0.1	217.096	0
15956723	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-2-[3-[(6-isopropyl-2-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]-3-methyl-pentanamide			C39H54N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=NC(=CC=C4)C(C)C	LCYHGKKRILUXBO-NXXMOJEBSA-N	No	5.5	734.383	0
15817242	2-hydroxyflavanone			C15H12O3	C1C(=O)C2=CC=CC=C2OC1(C3=CC=CC=C3)O	ABFVFIZSXKRBRL-UHFFFAOYSA-N	No	2.1	240.079	0
15620442	SCHEMBL6037494			C8H10N2O2	CON(C1=CC=CC=C1)C(=O)N	BZUZZQAYHNRJPW-UHFFFAOYSA-N	No	0.8	166.074	0
15953957	N-[(1S)-1-[[(1S,3S)-1-benzyl-3-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]carbamoyl]-2-methyl-propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide			C47H58N6O5	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N3CCC4=CC=CC=C4C3)O)NC(=O)N5CCC6=CC=CC=C6C5	PARRWYMZJAGXOA-IWWWZYECSA-N	No	6.8	786.447	0
15985330	Refametinib R-Enantiomer			C19H20F3IN2O5S	COC1=CC(=C(C(=C1NS(=O)(=O)C2(CC2)CC(CO)O)NC3=C(C=C(C=C3)I)F)F)F	RDSACQWTXKSHJT-UHFFFAOYSA-N	No	2.8	572.009	0
15825449	4,4'-dichlorodiphenyldichloroethane			C14H10Cl4	C1=CC(=CC=C1CC(C2=CC=C(C=C2)Cl)(Cl)Cl)Cl	LMPOIXNPXNBKJV-UHFFFAOYSA-N	No	6.1	319.951	0
15556753	25376-51-6			C6H3FN2O4	C1=CC(=C(C(=C1)F)[N+](=O)[O-])[N+](=O)[O-]	KFTBCJUZVUOWRL-UHFFFAOYSA-N	No	1.7	186.008	0
15894840	ACMC-20al8b			C6H15NO	CCN(CC)C(C)O	RQNOFUZGXHSHOT-UHFFFAOYSA-N	No	0.8	117.115	0
15956715	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-2-[2,4-dioxo-3-(2-pyridylmethyl)imidazolidin-1-yl]-3-methyl-pentanamide			C36H46N6O7S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CC(=O)N(C3=O)CC4=CC=CC=N4	LSGFYRNINWFHJO-ROJAQDSCSA-N	No	4.1	706.315	0
15956734	(2S)-N-[(1S,2R)-1-benzyl-3-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-amino]-2-hydroxy-propyl]-2-[3-[[6-(methoxymethyl)-2-pyridyl]methyl]-2-oxo-imidazolidin-1-yl]-3-methyl-pentanamide			C40H54N6O7S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)C=NO)O)N4CCN(C4=O)CC5=NC(=CC=C5)COC	BVYHYBFKSDLMEZ-JCWAKCAFSA-N	No	4.5	762.377	0
15956732	SCHEMBL1055736			C37H50N6O6S	CC1=NC=C(C=C1)CN2CCN(C2=O)C(C(=O)NC(CC3=CC=CC=C3)C(CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)C=NO)O)C(C)(C)C	GOEVNQFKACTJRA-OVYRTPAESA-N	No	4.7	706.351	0
15544969	diglyceryl sebacate			C16H30O8	C(CCCCC(=O)OCC(CO)O)CCCC(=O)OCC(CO)O	XKPPNYCAIAQVKU-UHFFFAOYSA-N	No	0.2	350.194	0
15558933	ZINC14880002			C33H37N5O5	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	LUZRJRNZXALNLM-VWVCNJKPSA-N	No	2.4	583.279	0
15954509	3'-Azido-3'-deoxythymidine 5'-.beta.,.gamma.-difluoromethylene-.alpha.-P-dithiotriphosphate			C11H15F2N5O10P3S2-	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(OP(=O)(C(F)(F)P(=O)(O)O)O)[S-])N=[N+]=[N-]	KWRKCYRYCACOAP-XLPZGREQSA-M	No	0.1	571.944	-1
15956711	SCHEMBL1054062			C36H46N4O7S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)C)N2CC(=O)N(C2=O)CC3=CC=CC=C3)O)S(=O)(=O)C4=CC=C(C=C4)OC	LYCCHGXDSIPYHD-MVIDNBQJSA-N	No	5.1	678.309	0
15554136	209248-75-9			C7H9NOS	CC1=C(C(=S)C=CN1C)O	SVOBTPSWHFSTQO-UHFFFAOYSA-N	No	1.1	155.04	0
15646799	SCHEMBL2721148			C6H14N2O4S	C1CN(CCN1CCO)S(=O)(=O)O	CVSDWRGWBWLCLS-UHFFFAOYSA-N	No	-4.1	210.067	0
15899115	N,N',N''-(1alpha,3alpha,5alpha-Cyclohexanetriyl)trisglycine			C12H21N3O6	C1C(CC(CC1NCC(=O)O)NCC(=O)O)NCC(=O)O	VUOUASURDAREAJ-UHFFFAOYSA-N	No	-8.1	303.143	0
15801037	NA			C7H15ClO	CCCC(OC(C)C)Cl	LBHNAZCQGMIPQH-UHFFFAOYSA-N	No	2.9	150.081	0
15956731	(2S)-N-[(1S,2R)-1-benzyl-3-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-amino]-2-hydroxy-propyl]-3-methyl-2-[3-[(2-methyl-3-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]pentanamide			C39H52N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)C=NO)O)N4CCN(C4=O)CC5=C(N=CC=C5)C	MUNXXDALJIWNIM-LALUYXMNSA-N	No	5.2	732.367	0
15956722	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-2-[3-[[6-(methoxymethyl)-2-pyridyl]methyl]-2-oxo-imidazolidin-1-yl]-3-methyl-pentanamide			C38H52N6O7S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=NC(=CC=C4)COC	CUYFYZGWWWEODC-JVPTXJDXSA-N	No	4	736.362	0
15956727	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-2-[3-[(2,4-dimethyl-3-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]-3-methyl-pentanamide			C38H52N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=C(C=CN=C4C)C	ZEVXLLCXKOQYAH-NGRBIOQHSA-N	No	5.1	720.367	0
15548711	SCHEMBL34304			C10H15NO5S	CCN(CC)OS(=O)(=O)C1=C(C=CC(=C1)O)O	SJXACOOQVUIXRC-UHFFFAOYSA-N	No	2	261.067	0
15956724	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-3-methyl-2-[3-[(2-methyl-3-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]pentanamide			C37H50N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=C(N=CC=C4)C	KZAVNTZCUGIARH-KJNXZSLPSA-N	No	4.7	706.351	0
15956712	SCHEMBL1059252			C36H45N5O7S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)C)N2CC(=O)N(C2=O)CC3=CC=CC=C3)O)S(=O)(=O)C4=CC=C(C=C4)C=NO	PPTZQBDJZIHDFM-SAKJNHFTSA-N	No	4.8	691.304	0
15605089	UNII-2Z040DCA04			C19H21N7O2	CC#CCN1C2=C(N=CN=C2N3CCNCC3)N(C1=O)C4=CN=C(C=C4)OC	DKHHDEIZLVCHEA-UHFFFAOYSA-N	No	0.8	379.176	0
15953793	timosaponin AIII	C17075		C39H64O13	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1	MMTWXUQMLQGAPC-YXOKLLKRSA-N	No	3.3	740.435	0
15956717	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-2-[2,4-dioxo-3-(4-pyridylmethyl)imidazolidin-1-yl]-3-methyl-pentanamide			C36H46N6O7S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CC(=O)N(C3=O)CC4=CC=NC=C4	NLOHWICNXXMIHK-ROJAQDSCSA-N	No	4.1	706.315	0
15550087	SCHEMBL2184931			C12H21NO5	CC(=O)OCOC(=O)C1CC(N(C1(C)C)O)(C)C	QODABOPLNOKPSH-UHFFFAOYSA-N	No	1	259.142	0
15643522	SCHEMBL4307802			C9H10N2O2	C1CC=C(C1)N2C=CC(=O)NC2=O	KVLORIHXDWELDS-UHFFFAOYSA-N	No	0.3	178.074	0
15956710	SCHEMBL1058376			C34H45N5O7S2	CC1=NC(=CS1)CN2C(=O)CN(C2=O)C(C(C)C)C(=O)NC(CC3=CC=CC=C3)C(CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)OC)O	SOHDQNUSHGBLEI-WTGSTYHVSA-N	No	4.5	699.276	0
15724678	1,1,2,2,3,3-hexabromocyclododecane			C12H18Br6	C1CCCCC(C(C(CCCC1)(Br)Br)(Br)Br)(Br)Br	SHRRVNVEOIKVSG-UHFFFAOYSA-N	No	8.6	641.645	0
15570221	SCHEMBL14015362			C6H5BrO4S	C1=CC(=CC=C1OS(=O)(=O)O)Br	BYVPNSFXLGZSBG-UHFFFAOYSA-N	No	1.7	251.909	0
15787739	1,4-Dibromonaphthalene-2,3-diamine			C10H8Br2N2	C1=CC=C2C(=C1)C(=C(C(=C2Br)N)N)Br	NRCXHDSPXUZKBE-UHFFFAOYSA-N	No	3.2	315.903	0
15956728	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-2-[3-[(6-methoxy-3-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]-3-methyl-pentanamide			C37H50N6O7S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=CN=C(C=C4)OC	KEJWIUXEISTPTI-MEVOMONQSA-N	No	4.6	722.346	0
15607025	SCHEMBL19785385			C14H6Cl2F6	C1=CC(=C(C=C1C(F)(F)F)C2=C(C=CC(=C2)C(F)(F)F)Cl)Cl	CDSUKTGNUGCSMC-UHFFFAOYSA-N	No	6.6	357.975	0
15956721	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-3-methyl-2-[3-[(6-methyl-2-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]pentanamide			C37H50N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=CC=CC(=N4)C	AJZBEYAPSQUAHV-SFTBWFQBSA-N	No	4.7	706.351	0
15984057	CHEMBL380101			C24H32N2	C1CCN(CC1)CC2=CC=C(C=C2)C3=CC=C(C=C3)CN4CCCCC4	KPTFXOABKWRVBF-UHFFFAOYSA-N	No	4.9	348.257	0
15941848	MB-07344			C19H25O5P	CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCP(=O)(O)O	SVXLLCKJKRYATC-UHFFFAOYSA-N	No	3.6	364.144	0
15920274	SCHEMBL2888908			C14H18O4	CC(C1=CC=C(C=C1)CC(C)(C)C(=O)O)C(=O)O	BNRPCMRJWGGPRT-UHFFFAOYSA-N	No	2.6	250.121	0
15605636	SCHEMBL5079427			C13H9BrN2O3	C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Br	CTWVSCNTUZSUAI-UHFFFAOYSA-N	No	3.3	319.98	0
15956714	SCHEMBL1057737			C35H44N6O7S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)C)N2CC(=O)N(C2=O)CC3=CC=CC=N3)O)S(=O)(=O)C4=CC=C(C=C4)C=NO	DCYHQIPSZLPJBF-TUOFOOBYSA-N	No	3.8	692.299	0
15949191	(2S)-N-[(1S,2R)-1-benzyl-3-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-amino]-2-hydroxy-propyl]-3-methyl-2-[3-[(6-methyl-2-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]pentanamide			C39H52N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)C=NO)O)N4CCN(C4=O)CC5=CC=CC(=N5)C	DIZJPBZEZKZAHK-XYYMVYLCSA-N	No	5.2	732.367	0
15956713	SCHEMBL1058368			C35H44N6O7S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)C)N2CC(=O)N(C2=O)CC3=CC=NC=C3)O)S(=O)(=O)C4=CC=C(C=C4)C=NO	JKUJLMUHZNDELC-TUOFOOBYSA-N	No	3.8	692.299	0
15956720	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-3-methyl-2-[2-oxo-3-(3-pyridylmethyl)imidazolidin-1-yl]pentanamide			C36H48N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=CN=CC=C4	SXWVZIVYCDEXBV-MPGOGHBCSA-N	No	4.3	692.336	0
15956733	(2S)-N-[(1S,2R)-1-benzyl-3-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-amino]-2-hydroxy-propyl]-3-methyl-2-[3-[(4-methyl-3-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]pentanamide			C39H52N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)C=NO)O)N4CCN(C4=O)CC5=C(C=CN=C5)C	AXLPCGHDJMRWQX-YYOKVHJGSA-N	No	5.2	732.367	0
15801274	181381-62-4			C17H24O4	CCCCCCCCCC(=O)OC1=CC=CC=C1C(=O)O	GZFRVDZZXXKIGR-UHFFFAOYSA-N	No	5.3	292.167	0
15605092	SCHEMBL3120188			C22H31FN4O4	CC(C)(C)OC(=O)NCCN1CC2CN(CC(C1)O2)CCOC3=C(C=C(C=C3)C#N)F	BLLNYXOLLAVTRF-UHFFFAOYSA-N	No	2	434.233	0
15956729	SCHEMBL1056911			C36H48N6O6S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(C(C)(C)C)N2CCN(C2=O)CC3=CN=CC=C3)O)S(=O)(=O)C4=CC=C(C=C4)C=NO	DNCMRDLJKZCOQY-JNZPKDMWSA-N	No	4.3	692.336	0
15985818	CHEMBL484261			C14H18N2O6S	CC#CCOC1=CC=C(C=C1)S(=O)(=O)NC(C(C)O)C(=O)NO	VMOSDDURWLNMNG-GXFFZTMASA-N	No	0.1	342.089	0
15956726	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-3-methyl-2-[3-[(4-methyl-3-pyridyl)methyl]-2-oxo-imidazolidin-1-yl]pentanamide			C37H50N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=C(C=CN=C4)C	JUZTURHNYWVCPA-IRQJBOAFSA-N	No	4.7	706.351	0
15956719	(2S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-isobutyl-amino]propyl]-3-methyl-2-[2-oxo-3-(2-pyridylmethyl)imidazolidin-1-yl]pentanamide			C36H48N6O6S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)C=NO)O)N3CCN(C3=O)CC4=CC=CC=N4	DAIWJIOROAYUKK-MPGOGHBCSA-N	No	4.3	692.336	0
15607651	1H-phenothiazine			C12H9NS	C1C=CC=C2C1=NC3=CC=CC=C3S2	QWXDTDWOYQPERX-UHFFFAOYSA-N	No	3	199.046	0
15593941	dicyclohexyl glutarate			C17H28O4	C1CCC(CC1)OC(=O)CCCC(=O)OC2CCCCC2	QMHOJBZGLTYRED-UHFFFAOYSA-N	No	3.9	296.199	0
15930707	azobis(2 amidinopropane)			C8H18N6	CC(CN=NCC(C)C(=N)N)C(=N)N	UROBIWCNNCSPEE-UHFFFAOYSA-N	No	-0.7	198.159	0
15560173	UNII-II4E31003P			C10H12N2O	CC1C(OC(=N1)N)C2=CC=CC=C2	LJQBMYDFWFGESC-APPZFPTMSA-N	No	1.2	176.095	0
15938963	thiamine diphosphate			C12H16N4O7P2S-2	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])[O-]	AYEKOFBPNLCAJY-UHFFFAOYSA-L	No	-1.4	422.021	-2
15558277	Acolongifloroside K			C29H44O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	LPMXVESGRSUGHW-PUBTVXBGSA-N	No	-1.7	584.283	0
15938971	nicotinamide adenine dinucleotide			C21H26N7O14P2-	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	BAWFJGJZGIEFAR-NNYOXOHSSA-M	No	-6.1	662.101	-1
15558383	Adriblastin			C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-IGWCFLICSA-N	Yes	NA	579.151	0
15575651	Mecobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-ATSHILDLSA-L	Yes	NA	1343.588	0
15893898	Tofranil			C19H25ClN2	C[NH+](C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31.[Cl-]	XZZXIYZZBJDEEP-UHFFFAOYSA-N	Yes	NA	316.171	0
15958496	bufalin			C24H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	QEEBRPGZBVVINN-AXDRZYHPSA-N	No	3.2	386.246	0
15579284	Jodid			C14H16F15IN2O	C[N+](C)(C)CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[I-]	GAVGBFQRGJBJHA-UHFFFAOYSA-N	Yes	NA	640.007	0
15940170	Keoxifene			C28H28NO4S+	C1CC[NH+](CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O	GZUITABIAKMVPG-UHFFFAOYSA-O	No	6.1	474.174	1
15967917	Sdz-210-096			C27H31NO2	C1CC1CN2CCC34CC(=O)CCC3(C2CC5=C4C=C(C=C5)O)CC6=CC=CC=C6	NLUNUQJHWWKYNI-GMQQYTKMSA-N	No	4.5	401.235	0
15942892	thiamin phosphate			C12H16N4O4PS-	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])[O-]	HZSAJDVWZRBGIF-UHFFFAOYSA-M	No	-0.2	343.063	-1
15817722	Fumonisin B3		HMDB0040967	C34H59NO14	CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	CPCRJSQNWHCGOP-UHFFFAOYSA-N	No	0.8	705.394	0
15953900	16009-13-5			C34H32FeN4O4+	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.[Fe+3]	GGIDWJQWCUJYRY-UHFFFAOYSA-L	Yes	NA	616.177	1
15942264	SCHEMBL1524952			C33H41NO3	CCC(CC)(C=CC1=C(C=C(C=C1)C(CC)(CC)C2=CC(=C(C=C2)C3=NC=C(C=C3)CC(=O)O)C)C)O	YIOKSKHMISRYIK-ISLYRVAYSA-N	No	8	499.309	0
15927888	Lys-ile-pro-tyr-ile-leu			C38H63N7O8	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C(CCCCN)N	RZMLVIHXZGQADB-UHFFFAOYSA-N	No	-0.7	745.474	0
15939859	Genisteine			C15H26N2	C1CCN2CC3CC(C2C1)CN4C3CCCC4	SLRCCWJSBJZJBV-XGUBFFRZSA-N	No	2.5	234.21	0
15608415	51165-09-4			C41H60N10O9S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)N	FHHJIELOJQJHCG-UHFFFAOYSA-N	No	-0.5	868.427	0
15923208	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-BAFGBBEMSA-N	No	0.1	364.189	0
15571716	Scirpentriol			C15H22O5	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)O)C)CO	PXEBOIUZEXXBGH-WMAJAOOVSA-N	No	-1	282.147	0
15940185	NOVOBIOCIN SODIUM			C31H35N2O11-	CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O	YJQPYGGHQPGBLI-KGSXXDOSSA-M	No	4	611.224	-1
15512080	ZN(II) PHTHALOCYANINE TETRASULFONIC ACID			C32H16N8O12S4Zn	C1=CC2=C(C=C1S(=O)(=O)O)C3=NC4=NC(=NC5=C6C=CC(=CC6=C([N-]5)N=C7C8=C(C=C(C=C8)S(=O)(=O)O)C(=N7)N=C2[N-]3)S(=O)(=O)O)C9=C4C=CC(=C9)S(=O)(=O)O.[Zn+2]	CNTYIVNBEJZRNM-UHFFFAOYSA-N	Yes	NA	895.906	0
15938964	Thiamine triphosphate			C12H16N4O10P3S-3	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	IWLROWZYZPNOFC-UHFFFAOYSA-K	No	-2.6	500.98	-3
15561185	alpha-tocopherolquinone			C29H50O3	CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C	LTVDFSLWFKLJDQ-UQIPPQJZSA-N	No	8.8	446.376	0
15938970	flavin adenine dinucleotide			C27H31N9O15P2-2	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	VWWQXMAJTJZDQX-UYBVJOGSSA-L	No	-5.1	783.141	-2
15571694	Diacetoxyscirpenol	C09662		C19H26O7	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	AUGQEEXBDZWUJY-NMAPUUFXSA-N	No	0.2	366.168	0
15560162	MAYTANSINE			C34H46ClN3O10	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O	WKPWGQKGSOKKOO-CPKPSMBVSA-N	No	2	691.287	0
15559608	HEMATOXYLIN			C16H14O6	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O	WZUVPPKBWHMQCE-FQNRMIAFSA-N	No	1.2	302.079	0
15942747	U-51605			C20H32N2O2	CCCCCCC=CC1C2CC(C1CC=CCCCC(=O)O)N=N2	SRIZDZJPKIYUPZ-POMDMHRQSA-N	No	5.3	332.246	0
15560049	Celanide			C49H76O20	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O	JAYAGJDXJIDEKI-UOIDFYMESA-N	No	0.2	984.493	0
15978556	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-OBZMVJQYSA-N	No	0.6	408.142	0
15572931	Ro 22-1319			C15H23ClN2O	CCC1=C(NC2=C1C(=O)C3CN(CCC3C2)C)C.Cl	SFILABVANJHLDH-XOZOLZJESA-N	Yes	NA	282.15	0
15960835	78467-80-8			C9H15ClN8OS3	C1=C(N=C(S1)N=C(N)N)CSCCNC2=NS(=O)N=C2N.Cl	VDHCBEBDFJMCPT-UHFFFAOYSA-N	Yes	NA	382.022	0
15597809	isodolastatin 10			C42H68N6O6S	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	OFDNQWIFNXBECV-IBTREREISA-N	No	5.8	784.492	0
15558501	kaempferol-3-O-alpha-L-rhamnoside			C21H20O10	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O	SOSLMHZOJATCCP-MKMJNHTISA-N	No	1.2	432.106	0
15656883	UNII-2UCB21ER4V			C19H24N2O	C1CC2CN(C(=O)C3=C2C(=CC=C3)C1)C4CN5CCC4CC5	CPZBLNMUGSZIPR-WBVHZDCISA-N	No	2.8	296.189	0
15558591	Albiflorin			C23H28O11	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	QQUHMASGPODSIW-MBOWWSQSSA-N	No	-1	480.163	0
15983957	3-methylbut-3-enyl diphosphate			C5H9O7P2-3	CC(=C)CCOP(=O)([O-])OP(=O)([O-])[O-]	NUHSROFQTUXZQQ-UHFFFAOYSA-K	No	-1.2	242.982	-3
15692623	UNII-EGN9KOM72T			C14H19NO4S	C[N+](C)(C)CC1=CC=CO1.C1=CC=C(C=C1)S(=O)(=O)[O-]	IVNIBHOEODRCPK-UHFFFAOYSA-M	Yes	NA	297.103	0
15559471	Gardenoside			C17H24O11	COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O	XJMPAUZQVRGFRE-XNMLCPPLSA-N	No	-2.8	404.132	0
15559396	STIGMASTANOL		HMDB0000494	C29H52O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C	LGJMUZUPVCAVPU-KZXGMYDKSA-N	No	10.2	416.402	0
15559705	Heptachlor-endo-epoxide			C10H5Cl7O	C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	ZXFXBSWRVIQKOD-UHJFOBPASA-N	No	3.7	387.813	0
15560091	Laserpitin			C25H38O7	CC=C(C)C(=O)OC1CC(C(=O)C(C2(C1C(CC2)(C(C)C)O)C)OC(=O)C(=CC)C)(C)O	LYTPVRMVQVQYGM-HXASBXMISA-N	No	4	450.262	0
15583869	cefteram pivoxil			C22H27N9O7S2	CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	UIYAXIPXULMHAI-VCLQDNTDSA-N	No	3.1	593.147	0
15608605	Gomisin A			C23H28O7	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3	ZWRRJEICIPUPHZ-DAOPMYJZSA-N	No	3.9	416.184	0
15769451	p-sulfonatocalix[6]arene			C42H30O24S6-6	C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)[O-])CC6=C(C(=CC(=C6)S(=O)(=O)[O-])CC7=C(C1=CC(=C7)S(=O)(=O)[O-])O)O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	BXOUPTJVBGEDIR-UHFFFAOYSA-H	No	1.4	1109.945	-6
15560213	Glucoerucin		HMDB0038403	C12H23NO9S3	CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	GKUMMDFLKGFCKH-MDWZMJQESA-N	No	-0.5	421.053	0
15942730	Chymostatin			C31H41N7O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O	MRXDGVXSWIXTQL-LUZREPNFSA-N	No	1.8	607.312	0
15559043	Diosbulbin B		HMDB0036777	C19H20O6	CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6	QEANLIISUSNNDX-UHFFFAOYSA-N	No	1.9	344.126	0
15916864	Spergualin	C16747		C17H37N7O4	C(CCN=C(N)N)CC(CC(=O)NC(C(=O)NCCCCNCCCN)O)O	GDVNLLJNADMLLR-BBRMVZONSA-N	No	-3.1	403.291	0
15558638	(+)-trans-Allethrin			C19H26O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C	ZCVAOQKBXKSDMS-AQYZNVCMSA-N	No	4.8	302.188	0
15645956	CHEMBL62879			C19H25Cl2N3O2	CC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	IMYIXKWHJNYXNZ-UHFFFAOYSA-N	No	2.4	397.132	0
15939117	AFLATOXIN G1			C17H12O7	COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1	XWIYFDMXXLINPU-RBHXEPJQSA-N	No	1.8	328.058	0
15775250	10-Hydroxy-12-octadecenoic acid			C18H34O3	CCCCCC=CCC(CCCCCCCCC(=O)O)O	WVYIZGMCLSGZGG-DHZHZOJOSA-N	No	5.7	298.251	0
15942005	UNII-3Z11398FNQ			C28H32ClO5P	CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCP3(=O)OCCC(O3)C4=CC(=CC=C4)Cl	LGGPZDRLTDGYSQ-JADSYQMUSA-N	No	6.9	514.168	0
15719498	cyanidin-3-o-beta-glucopyranoside			C21H22O11	C1=CC(=C(C=C1C2C(=CC3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	VUUHCPBKEAYFDZ-FFKRPEIQSA-N	No	0.1	450.116	0
15942743	MR-2034			C19H27NO2	CC1C2CC3=C(C1(CCN2CC4CCCO4)C)C=C(C=C3)O	NLKLXMMOJZHSCB-CDCBUUNLSA-N	No	2.2	301.204	0
15956520	ZDVMP			C10H12N5O7P-2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])[O-])N=[N+]=[N-]	OIFWQOKDSPDILA-XLPZGREQSA-L	No	-1.2	345.047	-2
15817745	CHEBI:51224			C49H58I4N6O2	CN1C2=CC=CC=C2OC1=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]5=CC=C(C6=CC=CC=C65)C=C7N(C8=CC=CC=C8O7)C.[I-].[I-].[I-].[I-]	GRRMZXFOOGQMFA-UHFFFAOYSA-J	Yes	NA	1270.08	0
15559465	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-MYCCNKBCSA-N	No	7.3	628.304	0
15560009	laminaribiose			C12H22O11	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	QIGJYVCQYDKYDW-QEMQTZGHSA-N	No	-4.2	342.116	0
15942827	VAL-083	D10623		C6H10O4	C1C(O1)C(C(C2CO2)O)O	AAFJXZWCNVJTMK-GUCUJZIJSA-N	No	-1.3	146.058	0
15556260	2-fluoroaniline Hydrochloride			C6H7ClFN	C1=CC=C(C(=C1)N)F.Cl	HDBRUGFOHGDYRJ-UHFFFAOYSA-N	Yes	NA	147.025	0
15604543	PHELLINUSFURAN A			C13H16O7	COC1C(=O)C(=CC2=CC=C(O2)CO)C(O1)C(CO)O	OLAJHZSASFEBCD-SZVJZYDNSA-N	No	-1.4	284.09	0
15558324	Actein			C37H56O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	NEWMWGLPJQHSSQ-UHFFFAOYSA-N	No	3.3	676.382	0
15559191	Digitoxigenin monodigitoxoside			C29H44O7	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O	NQOMDNMTNVQXRR-DDSAFONSSA-N	No	2.5	504.309	0
15942836	(-)-3-Phenoxy-N-methylmorphinan			C23H27NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC5=CC=CC=C5	PWLXGNOVURURNQ-MDNUFGMLSA-N	No	5	333.209	0
15953908	chromomycin a3			C57H82O26	CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O	ZYVSOIYQKUDENJ-MTPXVABGSA-N	No	2.3	1182.509	0
15558589	Albiflorin			C23H28O11	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	QQUHMASGPODSIW-UHFFFAOYSA-N	No	-1	480.163	0
15978435	Toosendanin			C30H38O11	CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O	NAHTXVIXCMUDLF-YKTAKDCBSA-N	No	0.7	574.241	0
15784674	BMS 188745 Potassium Salt			C16H16K3O7PS	C1=CC=C(C=C1)OC2=CC=CC(=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]	DRADVLDMPYYQDB-OKUPDQQSSA-K	Yes	NA	499.927	0
15559436	Fucoxanthinol			C40H56O5	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	NZEPSBGUXWWWSI-AUVSROKWSA-N	No	7.5	616.413	0
15649468	LY 326325			C13H21N5O2	C1CC2CNC(CC2CC1CCC3=NNN=N3)C(=O)O	ZXFRFPSZAKNPQQ-LMLFDSFASA-N	No	-0.8	279.17	0
15942753	R-28935			C22H25N3O4	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC(C4COC5=CC=CC=C5O4)O	ZBPOBVZNVTZLGP-NQIIRXRSSA-N	No	3.4	395.185	0
15939852	Isolupanine			C15H24N2O	C1CCN2CC3CC(C2C1)CN4C3CCCC4=O	JYIJIIVLEOETIQ-IGQOVBAYSA-N	No	1.6	248.189	0
15978383	FK-3000			C22H27NO7	CC(=O)OC1CC23CCNC(C2=C(C1OC(=O)C)OC)CC4=C3C(=C(C=C4)OC)O	XAQZCUNTDGRIEM-BJKXHWDHSA-N	No	1	417.179	0
15793144	37222-66-5			H3K5O18S4	OS(=O)(=O)[O-].OS(=O)(=O)O[O-].OS(=O)(=O)O[O-].[O-]S(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+]	HJKYXKSLRZKNSI-UHFFFAOYSA-I	Yes	NA	613.639	0
15622433	38753-76-3			C22H30O3S	CC12CCC(=O)C=C1CC(C3C2CCC4(C3CCC45CCC(=O)O5)C)S	NZCDWYJROUPYPT-UHFFFAOYSA-N	No	2.8	374.192	0
15668033	1,3,4-Thiadiazol-2-ylcyanamide			C3HN4NaS	C1=NN=C(S1)[N-]C#N.[Na+]	PMAKDNHZVBVWFM-UHFFFAOYSA-N	Yes	NA	147.982	0
15610371	Hederacoside C			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	RYHDIBJJJRNDSX-HDFPQLRCSA-N	No	-2	1220.619	0
15559706	heptachloroepoxide			C10H5Cl7O	C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	ZXFXBSWRVIQKOD-AQTZKLSLSA-N	No	3.7	387.813	0
15894642	ME3738			C31H52O3	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)OC)C)C)C)(C)CO)O)C)C	PKYIOGUKISFMKN-NUKYOBHGSA-N	No	7.5	472.392	0
15818351	Estrone benzoate			C25H26O3	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	HKUKRSLIEVXDMS-APDHKMKFSA-N	No	4.9	374.188	0
15953398	1-Butyl-3-methylimidazolium acetate			C10H18N2O2	CCCCN1C=C[N+](=C1)C.CC(=O)[O-]	BSKSXTBYXTZWFI-UHFFFAOYSA-M	Yes	NA	198.137	0
15558620	Alisol B	C17460		C30H48O4	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	GBJKHDVRXAVITG-UNPOXIGHSA-N	No	4.8	472.355	0
15980985	3-(4-aminophenyl)-2-methoxypropionic acid			C10H13NO3	COC(CC1=CC=C(C=C1)N)C(=O)O	QLJYLJGYIDIJPT-UHFFFAOYSA-N	No	1	195.09	0
15558252	Acedoxin			C41H64O13	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O	WDJUZGPOPHTGOT-CJCOGRRXSA-N	No	2.3	764.435	0
15965425	CHEMBL99895			C35H47N7O5	CC(C1=CNC2=CC=CC=C21)C(C(=O)NC(CCCCN)C(=O)OC(C)(C)C)NC(=O)N3CCC(CC3)N4C5=CC=CC=C5NC4=O	WFCIXKAZBUIFTR-PKIMSIDOSA-N	No	3.5	645.364	0
15565403	3542-13-0			C4H14Cl2N2Se2	C(C[Se][Se]CCN)N.Cl.Cl	LACKHEAUUXZNBU-UHFFFAOYSA-N	Yes	NA	319.886	0
15942722	ACTODIGIN			C29H44O9	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CCOC5=O)O)C)OC6C(C(C(C(O6)CO)O)O)O	ACLJAFRNPZVVIW-FAILOIQTSA-N	No	2.1	536.299	0
15559561	grayanotoxin III			C20H34O6	CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C	BWMFRQKICHXLSH-CAIAGDCZSA-N	No	0.3	370.236	0
15978739	N-Demethylmenogaril			C27H29NO10	CC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C=C5C(=C4C3=O)OC6C(C(C(C5(O6)C)O)NC)O)O)OC)O	PPUCUNKHOFYRLN-MRQDHPIPSA-N	No	0.3	527.179	0
15965448	Bastadin 16			C34H27Br5N4O8	C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C=CC1=C5)O)Br)Br)O)Br	AJMQODPAUXMBSS-DCRHPOARSA-N	No	9.5	1017.77	0
15927695	120008-53-9			C17H31N3O5	CC(C(=O)N1CCCC1C(=O)O)NC(CCCCCCCN)C(=O)O	BVFMABDUHNUCMQ-UHFFFAOYSA-N	No	-3.8	357.226	0
15594425	RU43044			C29H34O2	CC#CC1(CCC2C1(CC=C3C2CCC4=CC(=O)CCC43CC5=CC=C(C=C5)C)C)O	NSUUUQRFPXZFLI-UHFFFAOYSA-N	No	4.8	414.256	0
15758755	Bispidinol			C10H20N2O	CCN1CC2CN(CC(C1)C2O)C	IQVKNTDTLCRWJQ-ULKQDVFKSA-N	No	0.1	184.158	0
15604544	PHELLINUSFURAN B			C13H16O7	COC1C(=O)C(=CC2=CC=C(O2)CO)C(O1)C(CO)O	OLAJHZSASFEBCD-BVNYUQLWSA-N	No	-1.4	284.09	0
15569776	3R-hydroxypalmitic acid		HMDB0010734	C16H32O3	CCCCCCCCCCCCCC(CC(=O)O)O	CBWALJHXHCJYTE-OAHLLOKOSA-N	No	5.8	272.235	0
15983287	Ansofaxine			C24H31NO3	CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(CN(C)C)C3(CCCCC3)O	QKYBZJLEMOZFFU-UHFFFAOYSA-N	No	4.7	381.23	0
15537830	cryptophycin-55			C36H46Cl2N2O8	CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)CC2=CC(=C(C=C2)OC)Cl)C(C)C(C(C3=CC=CC=C3)Cl)O	MXZDFWPOJAPNJL-RKJQPSAHSA-N	No	6.8	704.263	0
15558617	Alisol B			C30H48O4	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	GBJKHDVRXAVITG-UHFFFAOYSA-N	No	4.8	472.355	0
15599770	argipressin,Gly(OH9)-			C46H64N14O13S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O	OTXIQMVJHKNRPQ-UHFFFAOYSA-N	No	-6.5	1084.422	0
15967764	Cyclotriol			C20H26O3	CC12CCC3C(C14CCC2(C(C4)O)O)CCC5=C3C=CC(=C5)O	PAMNOUDFJQSYMD-MUJBESKKSA-N	No	3.1	314.188	0
15559312	Spiramycin I			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-FBTHFFLFSA-N	No	2.1	842.514	0
15942872	3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA		HMDB0002178	C48H80N7O20P3S	CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C4CCC5C4(C(CC6C5C(CC7C6(CCC(C7)O)C)O)O)C	MNYDLIUNNOCPHG-TUTZYBGQSA-N	No	-0.2	1199.439	0
15571724	Scirpenetriol			C15H22O5	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)O)C)CO	PXEBOIUZEXXBGH-HRJXPNSYSA-N	No	-1	282.147	0
16132993	beta-Lipotropin 61-91			C158H251N39O46S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N	JMHFFDIMOUKDCZ-UHFFFAOYSA-N	No	-13.9	3463.825	0
16130658	H-Arg-Arg-Nal-Cys-Tyr-Arg-Lys-DCit-Pro-Tyr-Cit-Cit-Cys-Arg-OH			C90H139N33O20S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCNC(=O)N)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=O)N)CC6=CC=C(C=C6)O	TVIXSQWAXUYMDH-UXNLHULBSA-N	No	-7.2	2066.032	0
16196977	HMS2271I05			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-NKZPBKNFSA-N	No	3.4	364.071	0
16070751	UNII-AB679B36WN			C18H27NO3	CC(CCCC(C)(C)O)CC=NC1=CC=CC=C1C(=O)OC	BFBPISPWJZMWJN-AWEZNQCLSA-N	No	3.3	305.199	0
16131989	.theta.-Defensin 2			C80H142N36O18S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC3CSSCC(C(=O)N1)NC(=O)C(NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)C(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC3=O)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC2=O)CCCNC(=N)N)CCCNC(=N)N)C(C)C	ADWJKLSRYGGKHB-CATILVRHSA-N	No	-6.5	2086.963	0
16061351	SCHEMBL455050			C30H52O	CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	YABASAWVVRQMEU-XZVQXXDYSA-N	No	10.2	428.402	0
16052023	methyl 2-amino-4-oxopentanoate			C6H11NO3	CC(=O)CC(C(=O)OC)N	FLQHIIVXMKXKFT-UHFFFAOYSA-N	No	-1.1	145.074	0
16224456	UNII-B1Z78DJ75Y			C36H39N3O4S	CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=N3)CC4=CC=C(C=C4)C5=CN=C(C=C5)OC)CC(C)(C)C(=O)O	DGCSBHYGDCRAOB-UHFFFAOYSA-N	No	7.1	609.266	0
16216349	3BDO			C18H17NO5	C1C(C(=O)OC1COC2=CC=CC=C2[N+](=O)[O-])CC3=CC=CC=C3	AXPZIVKEZRHGAS-UHFFFAOYSA-N	No	3.7	327.111	0
16051706	SCHEMBL3134566			C11H16INO2	CC(C)(C1=CC(=C(C=C1OC)I)OC)N	XMOUGKKKVXOFBD-UHFFFAOYSA-N	No	2	321.023	0
16132413	SERMORELIN			C149H246N44O42S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	WGWPRVFKDLAUQJ-MITYVQBRSA-N	No	-12.1	3356.822	0
16118571	NSC-12168			C19H28O3	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4O)C)O	YQDZGFAYWGWSJK-IVGFHLEGSA-N	No	2.2	304.204	0
16117309	CG-200745			C24H33N3O4	CN(C)CCCNC(=O)C(=CCCCCC(=O)NO)COC1=CC=CC2=CC=CC=C21	AUGCSOFQTDKPSO-RGVLZGJSSA-N	No	3	427.247	0
16218600	SORBITAN MONOSTEARATE			C24H46O6	CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	HVUMOYIDDBPOLL-XWVZOOPGSA-N	No	6.9	430.329	0
16131485	MDL101509			C106H86N16O50S14	CC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C3=C(C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C5=C(C=C(C=C5)NC(=O)NC6=CC(=C(C=C6)C7=C(C=C(C=C7)NC(=O)NC8=CC(=C(C=C8)C9=C(C=C(C=C9)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC=C(C=C1)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	FKILYYFZKCXIMX-UHFFFAOYSA-N	No	1	2831.08	0
16130651	H-Arg-Arg-Nal-Cys-Tyr-Cit-Lys-DCit-Pro-Tyr-Arg-Cit-Cys-Arg-NH2			C90H140N34O19S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCNC(=O)N)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	SGDDHDBBOJNZKY-LNDHEDFZSA-N	No	-5.6	2065.048	0
16177653	penta-O-galloylglucose			C41H32O26	C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C(C(C=O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O	VWEHKCLUPVSLTL-LNMRATFYSA-N	No	2.4	940.118	0
16130653	H-Arg-Arg-Nal-Cys-Tyr-Cit-Lys-DLys-Pro-Tyr-Cit-Cit-Cys-Arg-NH2			C90H140N32O19S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=O)N)CC6=CC=C(C=C6)O	HPFRJRRRADBVQE-OIHVMPBRSA-N	No	-5	2037.041	0
16072305	DB05128			C56H79N9O13	CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3CC(CNC(=O)C4C(C(CN4C(=O)C(NC(=O)C(NC(=O)C5CC(CN5C(=O)C(NC3=O)C(C)O)O)C(CC6=CC=CC=C6)O)CO)C)O)NCCN	JYBUOENGZWTZGU-JZCGONIASA-N	No	3.2	1085.58	0
16218584	11103-72-3			Cl6H46N14O2Ru3	N.N.N.N.N.N.N.N.N.N.N.N.N.N.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2].[Ru+2]	JQJSTVUROJELSR-UHFFFAOYSA-H	Yes	NA	792.918	0
16129719	CHEMBL1984101			C48H28O30	C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C(OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)C=O)O	SKNLUADAGHCXKF-UHFFFAOYSA-N	No	1.5	1084.067	0
16130868	Human defensin NP 3			C151H222N44O40S6	CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N3)CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)N)C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)CC)CC6=CC=C(C=C6)O)CCC(=O)N)CCCNC(=N)N)CC(C)C)CC7=CNC8=CC=CC=C87)C)CC9=CC=CC=C9)C(=O)N1)C)C(C)CC)CCCNC(=N)N)C(C)O)CC1=CC=C(C=C1)O)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)C	GLCFDMVVSSMZRL-BRKZGERCSA-N	No	-5.7	3484.505	0
16051978	SCHEMBL104479			C7H7NO3	C1=CC=C(C(=C1)C(=O)O)ON	NBGAYCYFNGPNPV-UHFFFAOYSA-N	No	-1.4	153.043	0
16197775	SQV-Cys(R.I.CK-Tat9)-PEG3400			C110H188N42O21S2	CC(=O)NC(CSSCC(C(=O)OC(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)NC(=O)CCCCON)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)N	ZMBGIFZMCTVSFG-URYYODMRSA-N	No	-6.4	2498.441	0
16098967	919512-63-3			C8H12N5OP	C1=NC2=C(C(=N1)N)N=CN2CCOCP	VABNRAWCMPBFPS-UHFFFAOYSA-N	No	-0.5	225.078	0
16130646	H-Arg-Arg-Nal-Cys-Tyr-Arg-Lys-DLys-Pro-Tyr-Arg-Cit-Cys-Arg-OH			C90H140N32O19S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	FZDJFSFPMBLXMO-ADZSTZGASA-N	No	-6.5	2037.041	0
16227396	(6-methoxy-2-naphthyl)methylamine			C12H13NO	COC1=CC2=C(C=C1)C=C(C=C2)CN	MCCAWZYURZFQOX-UHFFFAOYSA-N	No	2	187.1	0
16124521	SCHEMBL373230			C17H19N3O4S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=C3O)OC	VPFSKKMDDDYYOJ-UHFFFAOYSA-N	No	1.9	361.11	0
16131124	UNII-C1PY6R3NM9			C72H93FN18O13	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)F)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C	CQJZXVCPROCGRM-OYDHUGEGSA-N	No	2.6	1436.715	0
16131008	UNII-262J9O2552			C70H91N15O26	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)N	ORZPRFPUQBDMNS-MEHQFLSCSA-N	No	-5.4	1557.626	0
16131487	MDL100211			C80H66N12O36S10	CC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C3=C(C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C5=C(C=C(C=C5)NC(=O)NC6=CC(=C(C=C6)C7=C(C=C(C=C7)NC(=O)NC8=CC(=C(C=C8)C9=C(C=C(C=C9)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC=C(C=C1)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	TXKKPQNYRJRZQT-UHFFFAOYSA-N	No	1.6	2090.091	0
16136912	Oritavancin	C12034		C86H97Cl3N10O26	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)OC1CC(C(C(O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N)O	VHFGEBVPHAGQPI-LXKZPTCJSA-N	No	1.5	1790.564	0
16149716	Punicalagin			C48H28O30	C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O	ZJVUMAFASBFUBG-OGJBWQGYSA-N	No	1.7	1084.067	0
16049824	CHEMBL468513			C28H36N4O2	CC(=O)CCCCCC(C1=NC=C(N1)C2=CC3=CC=CC=C3C=C2)NC(=O)C4CCN(CC4)C	PFMPKMYQXOCJMI-VWLOTQADSA-N	No	3.9	460.284	0
16130654	H-Cit-Arg-Nal-Cys-Tyr-Cit-Lys-DLys-Pro-Tyr-Arg-Cit-Cys-Arg-OH			C90H139N31O20S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=O)N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	WVYIDXSMFKWRCA-ADZSTZGASA-N	No	-6.6	2038.025	0
16126699	COX-1 Inhibitor II			C13H13ClN2O2S	CN(C1=CC=C(C=C1)Cl)S(=O)(=O)C2=CC=C(C=C2)N	AFQPTMJHMKDDIB-UHFFFAOYSA-N	No	2.6	296.039	0
16038217	SCHEMBL7123398			C22H25ClN4O5	CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl	ZHFXMKLWVVBJRC-UHFFFAOYSA-N	No	4	460.151	0
16130649	H-Arg-Arg-Nal-Cys-Tyr-Arg-Lys-DCit-Pro-Tyr-Arg-Cit-Cys-Arg-NH2			C90H141N35O18S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCNC(=O)N)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	SSYAKXOIFAQZQE-LNDHEDFZSA-N	No	-5.5	2064.064	0
16061061	alpha-12(13)-EpODE		HMDB0010200	C18H30O3	CCC=CCC1C(O1)CC=CCCCCCCCC(=O)O	BKKGUKSHPCTUGE-OOHFSOINSA-N	No	5	294.219	0
16130961	CGP 23996			C73H99N15O18	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)C(=O)O)CO)C(C)O)CC6=CC=C(C=C6)O)O	HTEPNQQGQXAYEW-YQENAMKYSA-N	No	-0.8	1473.729	0
16130656	H-Cit-Arg-Nal-Cys-Tyr-Arg-Lys-DCit-Pro-Tyr-Arg-Cit-Cys-Arg-OH			C90H139N33O20S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCNC(=O)N)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=O)N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	VHIXZILLXVJEKU-UXNLHULBSA-N	No	-7.2	2066.032	0
16038372	3irx			C27H29N3O5S	CC1=CC(=CC(=C1OC)C(=O)SC)C(=CCCCC2=NN=C(O2)C)C3=CC(=C4C(=C3)N(C(=O)O4)C)C	OIXOQSQILWVOGS-AWQFTUOYSA-N	No	5.8	507.183	0
16134395	DAPTOMYCIN			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-RWDRXURGSA-N	No	-5.1	1619.71	0
16207207	CHEMBL68445			C27H24N2O4	CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)OCC(=O)O	RJIWGNBRTQFKBW-UHFFFAOYSA-N	No	5.1	440.174	0
16130657	H-Cit-Arg-Nal-Cys-Tyr-Arg-Lys-DCit-Pro-Tyr-Arg-Cit-Cys-Arg-NH2			C90H140N34O19S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCNC(=O)N)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=O)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	LAQPPIIMEPPSAK-LNDHEDFZSA-N	No	-5.6	2065.048	0
16066741	CHEMBL426187			C29H33N5O5	CC(C)CC(C(=O)N)NC(=O)C1=CC(=C(C=C1)C2=C(C=C(C=C2)NC)C(=O)NC3=CC=C(C=C3)CN)C(=O)O	HZXXCUHFMZWQSC-VWLOTQADSA-N	No	0.4	531.248	0
16058752	UNII-GJB2URS7NJ			C17H17F5N4	C1CN(CCC1NC2=NN=C(C=C2)C(F)(F)F)CC3=CC(=C(C=C3)F)F	UVUYWJWYRLJHEN-UHFFFAOYSA-N	No	3.4	372.137	0
16130647	UNII-1TW3FT746I			C90H141N33O18S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	DGQKRQOCJFODHN-OIHVMPBRSA-N	No	-4.9	2036.057	0
16131486	MDL100719			C93H76N14O43S12	CC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C3=C(C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C5=C(C=C(C=C5)NC(=O)NC6=CC(=C(C=C6)C7=C(C=C(C=C7)NC(=O)NC8=CC(=C(C=C8)C9=C(C=C(C=C9)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC=C(C=C1)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	DQDXPWVDLKPSOE-UHFFFAOYSA-N	No	1.3	2461.087	0
16070661	peroxycitric acid			C6H8O8	C(C(=O)O)C(CC(=O)OO)(C(=O)O)O	LRDUPNFEHGGCHQ-UHFFFAOYSA-N	No	-1.9	208.022	0
16131992	Retrocyclin-3			C82H146N36O18S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC3CSSCC(C(=O)N1)NC(=O)C(NC(=O)C4CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)C(C)CC)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC3=O)C(C)CC)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCCNC(=N)N)CCCNC(=N)N)C(C)CC	LGJISGRGLYNPKD-YOZQTRRISA-N	No	-5.8	2114.994	0
16129017	CPT-13			C25H22N4O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)OCCN6C=CC=N6)O	NOJNXVPRVUGIGZ-VWLOTQADSA-N	No	0.9	458.159	0
16133238	pituitary adenylate cyclase activating polypeptide-27			C142H224N40O39S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC5=CN=CN5)N	RZGBUJXSKLDAFE-UHFFFAOYSA-N	No	-10.3	3146.653	0
16130648	H-Arg-Arg-Nal-Cys-Tyr-Arg-Lys-DCit-Pro-Tyr-Arg-Cit-Cys-Arg-OH			C90H140N34O19S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCNC(=O)N)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	FKWPUQAEQMZWQN-UXNLHULBSA-N	No	-7.1	2065.048	0
16204320	2-Furancarboxylic acid, 3-chlorophenyl ester			C11H7ClO3	C1=CC(=CC(=C1)Cl)OC(=O)C2=CC=CO2	PCBSTQCIXZMXDG-UHFFFAOYSA-N	No	3.4	222.008	0
16095342	GSK269962A			C29H30N8O5	CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C=C5)OCCN6CCOCC6	YOVNFNXUCOWYSG-UHFFFAOYSA-N	No	2.2	570.234	0
16131484	MDL100642			C119H96N18O57S16	CC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C3=C(C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C5=C(C=C(C=C5)NC(=O)NC6=CC(=C(C=C6)C7=C(C=C(C=C7)NC(=O)NC8=CC(=C(C=C8)C9=C(C=C(C=C9)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC=C(C=C1)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	SWRDKKRQKKZMGE-UHFFFAOYSA-N	No	0.7	3201.073	0
16111913	CHEMBL1187473			C32H30Cl2N2O4	C1COCCN1CCOC2=CC=C(C=C2)C(=O)N3CC(=CC4=CC=C(C=C4)Cl)C(=O)C(=CC5=CC=C(C=C5)Cl)C3	HWHIJZSBUGLWCH-VCNVVWDHSA-N	No	5.6	576.158	0
16061126	18R-HEPE	C18177	HMDB0062222	C20H30O3	CCC(C=CC=CCC=CCC=CCC=CCCCC(=O)O)O	LRWYBGFSVUBWMO-UAAZXLHOSA-N	No	4.6	318.219	0
16069986	N-Acetylmannosamine-6-Phosphate			C8H16NO9P	CC(=O)NC(C=O)C(C(C(COP(=O)(O)O)O)O)O	QDSLHWJDSQGPEE-WCTZXXKLSA-N	No	-4.5	301.056	0
16051942	DSSTox_CID_25474			C23H32O4	CC1CC2C3CCC4=CC(=O)C=CC4(C3C(CC2(C1(C)C(=O)OC)C)O)C	HJPMTDNGLRNDJA-ZVXCBTRXSA-N	No	3.8	372.23	0
16197687	CHEMBL2380932			C186H283N51O64S	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C	LYBUYLOGJNQDIK-PXUYJNPLSA-N	No	-17.4	4289.025	0
16020046	CID 16020046			C25H19N3O4	CC1=CC=C(C=C1)C2=NNC3=C2C(N(C3=O)C4=CC=C(C=C4)C(=O)O)C5=CC(=CC=C5)O	VGUQVYZXABOXCX-UHFFFAOYSA-N	No	4	425.138	0
16197776	SQV-Cys[R.I.CK(Stearate)-Tat9]-PEG3400			C128H222N42O22S2	CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CSSCC(C(=O)OC(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)NC(=O)CCCCON)NC(=O)C	TUGSXOIKIWBVIK-ACVPRRHCSA-N	No	2.3	2764.702	0
16131489	MDL101848			C54H46N8O22S6	CC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C3=C(C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C5=C(C=C(C=C5)NC(=O)NC6=CC(=C(C=C6)C7=C(C=C(C=C7)NC(=O)NC8=CC=C(C=C8)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	RBASUFVGAKZWLB-UHFFFAOYSA-N	No	2.3	1350.105	0
16130660	H-Cit-Arg-Nal-Cys-Tyr-Arg-Lys-DLys-Pro-Tyr-Cit-Cit-Cys-Arg-OH			C90H139N31O20S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=O)N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=O)N)CC6=CC=C(C=C6)O	ILFNEJZJMSVMRN-ADZSTZGASA-N	No	-6.6	2038.025	0
16211085	SCHEMBL526204			C11H15ClN5O+	CN(C)C(=[N+](C)C)ON1C2=C(C=CC(=C2)Cl)N=N1	ALFJRGAXCQIFQW-UHFFFAOYSA-N	No	2	268.097	1
16130655	H-Cit-Arg-Nal-Cys-Tyr-Cit-Lys-DLys-Pro-Tyr-Arg-Cit-Cys-Arg-NH2			C90H140N32O19S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=O)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	YOCKOEKDJOUWAG-OIHVMPBRSA-N	No	-5	2037.041	0
16061131	(+/-)-15-hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid			C20H30O3	CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)O	WLKCSMCLEKGITB-XWJJKCKWSA-N	No	4.5	318.219	0
16130661	H-Cit-Arg-Nal-Cys-Tyr-Arg-Lys-DLys-Pro-Tyr-Cit-Cit-Cys-Arg-NH2			C90H140N32O19S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=O)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=O)N)CC6=CC=C(C=C6)O	QCFZZSAEUBFNPG-OIHVMPBRSA-N	No	-5	2037.041	0
16212402	SCHEMBL4649420			C21H18O11	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	IKIIZLYTISPENI-DAZJWRSOSA-N	No	1.1	446.085	0
16218750	(S)-NIFE			C19H20N2O7	COCCOC(=O)C(CC1=CC=CC=C1)NC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]	ZSOUYIBYVUBOGT-KRWDZBQOSA-N	No	3.1	388.127	0
16131488	MDL102749			C67H56N10O29S8	CC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C3=C(C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C5=C(C=C(C=C5)NC(=O)NC6=CC(=C(C=C6)C7=C(C=C(C=C7)NC(=O)NC8=CC(=C(C=C8)C9=C(C=C(C=C9)NC(=O)NC1=CC=C(C=C1)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	ZRKCAEZWVXQWQG-UHFFFAOYSA-N	No	2	1720.098	0
16061136	RvD2		HMDB0002294	C22H32O5	CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)O)O)O)O	IKFAUGXNBOBQDM-GIINMYNKSA-N	No	3.1	376.225	0
16130996	alpha-Helical crf(9-41)			C165H282N44O56S2	CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)N	MMSLSKDMIZOHRX-WYDAWZGFSA-N	No	-14	3841.005	0
16130645	TZ14004			C90H142N34O17S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	NRUAKFBTYSCKSU-OIHVMPBRSA-N	No	-4.8	2035.073	0
16131990	.theta.-Defensin 3			C84H132N30O20S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC3CSSCC(C(=O)N1)NC(=O)C(NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)CC5=CC=CC=C5)CCCNC(=N)N)C(C)O)NC(=O)C(NC3=O)C(C)CC)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC2=O)C(C)O)CCCNC(=N)N)CC6=CC=CC=C6	GNKIAXMTFIKWLN-RVBNWZHFSA-N	No	-3.8	2072.856	0
16130659	H-Arg-Arg-Nal-Cys-Tyr-Arg-Lys-DCit-Pro-Tyr-Cit-Cit-Cys-Arg-NH2			C90H140N34O19S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCNC(=O)N)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=O)N)CC6=CC=C(C=C6)O	GDSYPOXEFCMMEI-LNDHEDFZSA-N	No	-5.6	2065.048	0
16130652	H-Arg-Arg-Nal-Cys-Tyr-Cit-Lys-DLys-Pro-Tyr-Cit-Cit-Cys-Arg-OH			C90H139N31O20S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=O)N)CC6=CC=C(C=C6)O	MEYBFGVLXGEPAG-ADZSTZGASA-N	No	-6.6	2038.025	0
16130650	TC14011			C90H139N33O20S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCNC(=O)N)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O	FODMTRTVBSBJLJ-UXNLHULBSA-N	No	-7.2	2066.032	0
16219016	BROMOCRIPTINE MESYLATE			C33H44BrN5O8S	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O	NOJMTMIRQRDZMT-NEKRQHSLSA-N	Yes	NA	749.209	0
16129683	52906-92-0			C120H188N34O35S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(CC4=CC=CC=C4)N	LVRVABPNVHYXRT-UHFFFAOYSA-N	No	-14	2698.373	0
16219133	Clindamycin hydrochloride			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-CTEDBMRYSA-N	Yes	NA	460.157	0
16212436	Gadopentetic acid			C14H22GdN3O11	C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].O.[Gd+3]	JBUMALASVLVYKI-UHFFFAOYSA-K	Yes	NA	566.05	0
16051954	DSSTox_CID_25354			C66H76Cl3N9O24	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl	LCTORFDMHNKUSG-GJHKVECASA-N	Yes	NA	1483.407	0
16168476	Endothelin 1			C109H159N25O32S5	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N	ZUBDGKVDJUIMQQ-UHFFFAOYSA-N	No	-3.7	2491.022	0
16161315	SOMATOSTATIN			C76H104N18O19S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O	NHXLMOGPVYXJNR-UYURUMNQSA-N	No	-3.1	1636.717	0
16132362	Atriopeptin (1-28)			C128H207N45O39S2	CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)N	BABRMHJHAGFVGO-BRTFOEFASA-N	No	-15.2	3063.507	0
16162116	Tetracosactide			C136H210N40O31S	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CNC=N8)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)N	ZOEFCCMDUURGSE-UHFFFAOYSA-N	No	-7.9	2932.584	0
16219847	Pentobarbital sodium salt			C11H18N2NaO3	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC.[Na]	UAMVYWFSQGYHFV-UHFFFAOYSA-N	Yes	NA	249.122	0
16132311	59887-17-1			C155H250N42O44S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N	HQALISCIMNBRAE-XJTHNYJFSA-N	No	-13.7	3436.837	0
16394497	hesperidin			C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-SGHBVPQBSA-N	No	-1.1	610.19	0
16219912	procaterol hydrochloride			C16H23ClN2O3	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C.Cl	AEQDBKHAAWUCMT-KKJWGQAZSA-N	Yes	NA	326.14	0
16219164	Sodium chenodeoxycholate			C24H40NaO4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na]	DOVZGADDWOFQEZ-OICFXQLMSA-N	Yes	NA	415.282	0
16061204	Lutein G			C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-XWUGOPFFSA-N	No	11	568.428	0
16051969	Desmopressin acetate			C48H68N14O14S2	CC(=O)O.C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	MLSVJHOYXJGGTR-MOMGZFCSSA-N	Yes	NA	1128.448	0
16170201	TEICOPLANIN			C88H97Cl2N9O33	CCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O	BJNLLBUOHPVGFT-UHFFFAOYSA-N	No	0.5	1877.557	0
16219760	coenzyme II			C21H30N7O18P3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N.O	ZKJOXOJMGXFSPF-QYZPTAICSA-N	Yes	NA	761.086	0
16061195	Lutein F			C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-WTAPCXIZSA-N	No	11	568.428	0
16158257	AP-1			C64H92N16O20	CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)CN	ZDVRNJUMYGXRMF-JLJHYLEJSA-N	No	-4.8	1404.667	0
16051918	D-Tubocurarine chloride			C37H42Cl2N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.Cl.[Cl-]	GXFZCDMWGMFGFL-KKXMJGKMSA-N	Yes	NA	680.242	0
16211203	Magnesium L-aspartate			C8H12MgN2O8	C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.[Mg+2]	RXMQCXCANMAVIO-CEOVSRFSSA-L	Yes	NA	288.044	0
16134404	Cerulein			C70H106N16O21S2	CCNCC.CCNCC.CCNCC.CC(C(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5)O	XVZZRPLSTBXMQL-WSFGSTFCSA-N	Yes	NA	1570.716	0
16051997	Biloptinon			C12H13I3N2NaO2+	CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)O)I)I.[Na+]	ZFHZUGUCWJVEQC-UHFFFAOYSA-N	Yes	NA	620.801	1
16051961	AMPICILLIN SODIUM			C16H19N3NaO4S+	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.[Na+]	KLOHDWPABZXLGI-YWUHCJSESA-N	Yes	NA	372.099	1
16218492	17585-59-0			C4H8ClNO4	C(C(C(=O)O)N)C(=O)O.Cl	DWHMPBALQYTJFJ-DKWTVANSSA-N	Yes	NA	169.014	0
16211647	Methylene Blue hydrate	D10537		C16H20ClN3OS	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.O.[Cl-]	WQVSELLRAGBDLX-UHFFFAOYSA-M	Yes	NA	337.102	0
16148440	Punicalagin			C48H28O30	C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O	ZJVUMAFASBFUBG-RILGRMFESA-N	No	1.7	1084.067	0
16052011	Goserelin acetate	D00573		C61H88N18O16	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O	IKDXDQDKCZPQSZ-JHYYTBFNSA-N	Yes	NA	1328.663	0
16219709	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-QEKUPDCNSA-N	No	-0.2	925.503	0
16211342	Basic Orange 14			C34H40Cl4N6Zn	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C.CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C.Cl.Cl.Cl[Zn]Cl	RAHGLSRJKRXOSY-UHFFFAOYSA-L	Yes	NA	738.133	0
16219451	1449-05-4			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-WWCMNKNLSA-N	No	6.4	470.34	0
16051948	quinine sulfate			C40H50N4O8S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O	RONWGALEIBILOG-VMJVVOMYSA-N	Yes	NA	746.335	0
16132279	Bpth (1-34)			C174H278N54O49S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CN=CN5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)CN	BHCZZGBILISWFT-KANWXXSKSA-N	No	-18.6	3973.04	0
16219914	Phytin			C6H14CaMgO24P6	C1(C(C(C(C(C1OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)O)OP(=O)(O)O.[Mg+2].[Ca+2]	JWJNVODPOMYTLT-XPJYOAAYSA-J	Yes	NA	719.778	0
16219931	Phosphoramidon disodium salt			C23H32N3Na2O10P	CC1C(C(C(C(O1)OP(=O)(NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)[O-])[O-])O)O)O.[Na+].[Na+]	OQKHVXFOYFBMDJ-ODIUWQMJSA-L	Yes	NA	587.162	0
16129617	Cortrosyn (TN)	"C06926;D00284"		C136H210N40O31S	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CNC=N8)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)N	ZOEFCCMDUURGSE-CQVUSSRSSA-N	No	-7.9	2932.584	0
16219965	STIGMASTANOL			C29H52O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C	LGJMUZUPVCAVPU-QWANIPNWSA-N	No	10.2	416.402	0
16217605	lactulose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O	JCQLYHFGKNRPGE-WJONTELPSA-N	No	-4.3	342.116	0
16212182	Ceftiofur			C19H17N5O7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O	ZBHXIWJRIFEVQY-FITYNHDMSA-N	No	0.2	523.029	0
16220016	Calcitonin-salmon			C145H240N44O48S2	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CO)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)N)C(C)O)CO	BBBFJLBPOGFECG-VJVYQDLKSA-N	No	-16.6	3430.717	0
16078940	AMD3100 octahydrochloride hydrate			C28H64Cl8N8O	C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3.O.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl	GKFHDCZYJHUPEN-UHFFFAOYSA-N	Yes	NA	812.265	0
16086654	Immenoctal			C12H18N2NaO3+	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C.[Na+]	AXXJTNXVUHVOJW-UHFFFAOYSA-N	Yes	NA	261.122	1
16162729	N-Acetyl-Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly-Lys-Pro-Val-NH2			C77H109N21O19S	CC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CNC=N5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C	WHNFPRLDDSXQCL-UHFFFAOYSA-N	No	-4.3	1663.793	0
16051933	DESMOPRESSIN		HMDB0014260	C46H64N14O12S2	C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	NFLWUMRGJYTJIN-NXBWRCJVSA-N	No	-4	1068.427	0
16211610	QUININE SULFATE DIHYDRATE			C40H54N4O10S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.OS(=O)(=O)O	ZHNFLHYOFXQIOW-LPYZJUEESA-N	Yes	NA	782.356	0
16219293	DANTROLENE SODIUM			C14H10N4NaO5	C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].[Na]	BDZCLIOURDFSFQ-HAZZGOGXSA-N	Yes	NA	337.055	0
16134267	TANNIC ACID			C76H52O46	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O	LRBQNJMCXXYXIU-NRMVVENXSA-N	No	6.2	1700.173	0
16212333	Nickel(II) chloride hydrate			Cl2H2NiO	O.Cl[Ni]Cl	HGGYAQHDNDUIIQ-UHFFFAOYSA-L	Yes	NA	145.884	0
16051958	Streptomycin sulphate			C21H41N7O16S	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O	CFCMMYICHMLDCC-RMIBZTJPSA-N	Yes	NA	679.233	0
16219283	U-46619			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O	LQANGKSBLPMBTJ-REGKDVDGSA-N	No	3.9	350.246	0
16126651	PCI-32765 Racemate			C25H24N6O2	C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N	XYFPWWZEPKGCCK-UHFFFAOYSA-N	No	3.6	440.196	0
16132269	Valyl gramicidin A			C99H140N20O17	CC(C)CC(C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC(C)C)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NCCO)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)C)NC=O	ZWCXYZRRTRDGQE-LUPIJMBPSA-N	No	10.7	1882.074	0
16150418	CHEMBL1163463			C62H84N14O17S2	CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(C)N	YNQKMDDGZLLKHF-SYGGZGJOSA-N	No	-5	1360.558	0
16201612	PX9AZU7QPK			C71H110N24O18S	CC(C)CC(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4	QXZBMSIDSOZZHK-DOPDSADYSA-N	No	-4.4	1618.815	0
16213036	Cloxacillin sodium			C19H20ClN3NaO6S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.O.[Na]	KNNWTOJBVOKDPC-VICXVTCVSA-N	Yes	NA	476.066	0
16219612	(-)-MK 801 Maleate			C20H19NO4	CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24.C(=CC(=O)O)C(=O)O	QLTXKCWMEZIHBJ-FWHYOZOBSA-N	Yes	NA	337.131	0
16212687	Sparteine			C15H26N2	C1CCN2CC3CC(C2C1)CN4C3CCCC4	SLRCCWJSBJZJBV-ZMYVRHLSSA-N	No	2.5	234.21	0
16219735	UNII-5P80UKS30B			C20H28ClNO6	C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O.O.O.Cl	RMRRPHDKLROLJJ-VNANXUGNSA-N	Yes	NA	413.161	0
16130970	Urotensin II-alpha			C62H84N14O17S2	CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(C)N	YNQKMDDGZLLKHF-UHFFFAOYSA-N	No	-5	1360.558	0
16218996	beclomethasone			C22H29ClO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C	NBMKJKDGKREAPL-WOOYFSPWSA-N	No	2.2	408.17	0
16119813	UNII-VUW370O5QE			C56H96N10O19	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O	OGUJBRYAAJYXQP-IJFZAWIJSA-N	Yes	NA	1212.685	0
16394563	Artesunate	D02482		C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-RLQWWVEOSA-N	No	2.5	384.178	0
16219094	Cholecystokinin octapeptide			C49H62N10O16S3	CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N	IZTQOLKUZKXIRV-IVVJSLGPSA-N	No	-2.6	1142.351	0
16213698	Glycyrrhizic acid			C42H62O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C	LPLVUJXQOOQHMX-RQJCKTROSA-N	No	3.7	822.404	0
16211415	25135-51-7			C27H26O6S	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O	ZUZZUJNBGCVPLQ-UHFFFAOYSA-N	Yes	NA	478.145	0
16051971	Ethambutol Hydrochloride			C10H25ClN2O2	CCC(CO)NCCNC(CC)CO.Cl	ZVRRAFGIXXGENK-IYPAPVHQSA-N	Yes	NA	240.16	0
16214782	N-Acetylmuramyl-L-alanyl-D-isoglutamine			C19H32N4O11	CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	BSOQXXWZTUDTEL-PUFOHHGRSA-N	No	-3.7	492.207	0
16210989	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-PHLDZCGOSA-N	No	0.3	645.315	0
16056828	Hydroxycobalamin			C62H90CoN13O15P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]	DQOCFCZRZOAIBN-WZHZPDAFSA-L	Yes	NA	1346.575	0
16070005	9,11-octadecadienoate			C18H31O2-	CCCCCCC=CC=CCCCCCCCC(=O)[O-]	JBYXPOFIGCOSSB-XBLVEGMJSA-M	No	7.5	279.232	-1
16219353	Fenoprofen calcium salt hydrate			C15H16CaO4	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O.O.[Ca]	TUWXDZBTJRWTMJ-UHFFFAOYSA-N	Yes	NA	300.067	0
16133892	TANNIC ACID			C76H52O46	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O	LRBQNJMCXXYXIU-QWKBTXIPSA-N	No	6.2	1700.173	0
16218979	Antimycin A			C28H40N2O9	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	UIFFUZWRFRDZJC-RBVQMQRASA-N	No	5.3	548.273	0
16166807	108433-95-0			C114H180N30O29S	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CNC=N2)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)O)NC(=O)CN	MGIUUAHJVPPFEV-ABXDCCGRSA-N	No	-7.4	2466.329	0
16219336	ERYTHROMYCIN STEARATE			C55H103NO15	CCCCCCCCCCCCCCCCCC(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	YAVZHCFFUATPRK-JGJPHTNUSA-N	Yes	NA	1017.733	0
16133830	GLP-1 (7-37) acetate			C151H228N40O47	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CNC=N6)N	GCYXWQUSHADNBF-AAEALURTSA-N	No	-14.2	3354.671	0
16078973	405911-17-3			C33H32Cl2F3NO3	C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4.Cl	NMPUWJFHNOUNQU-UHFFFAOYSA-N	Yes	NA	617.171	0
16131300	TANNIC ACID			C76H52O46	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O	LRBQNJMCXXYXIU-YIILYMKVSA-N	No	6.2	1700.173	0
16401293	hydroquinidine			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-GJTABCQGSA-N	No	3.1	326.199	0
16220042	Timolol maleate			C17H28N4O7S	CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O.C(=CC(=O)O)C(=O)O	WLRMANUAADYWEA-PBBCPHEYSA-N	Yes	NA	432.168	0
16211367	sulfobromophthalein sodium			C20H10Br4Na2O11S2	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.O.[Na+].[Na+]	CDTNUNQQEUGDSD-UHFFFAOYSA-L	Yes	NA	855.615	0
16139342	GTPL7387			C215H347N61O65S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC8=CN=CN8)N	XVVOERDUTLJJHN-IAEQDCLQSA-N	No	-30.8	4857.551	0
16089915	UNII-0RK7M7IABE			C21H26NO4+	C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6	JVLBPIPGETUEET-WIXLDOGYSA-O	No	1.6	356.186	1
16129878	TANNIC ACID	"C13452;D01959"		C76H52O46	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O	LRBQNJMCXXYXIU-UHFFFAOYSA-N	No	6.2	1700.173	0
16240279	ABTS			C18H24N6O6S4	CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC.N.N	OHDRQQURAXLVGJ-AXMZSLBLSA-N	Yes	NA	548.064	0
16132112	Lphglh			C70H99N25O17	C1=CC=C(C=C1)CC(C(=O)NC(CC2C=NC=N2)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC3C=NC=N3)C(=O)NC(CC4C=NC=N4)C(=O)NC(CO)C(=O)NC(CC5C=NC=N5)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O)NC(=O)C(CCCCN)N	MSVLPSBDYOVCST-ZUDWGGBQSA-N	No	-11.4	1561.765	0
16414153	COPROPORPHYRIN III DIHYDROCHLORIDE			C36H40Cl2N4O8	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=[NH+]4)C=C5C(=C(C(=[NH+]5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O.[Cl-].[Cl-]	IXBATLQJODMDEH-UHFFFAOYSA-N	Yes	NA	726.222	0
16186010	Degarelix acetate	D09400		C84H107ClN18O18	CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NC(=O)N)NC(=O)C(CC3=CC=C(C=C3)NC(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CC5=CN=CC=C5)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C(CC7=CC8=CC=CC=C8C=C7)NC(=O)C.CC(=O)O	AUTFSFUMNFDPLH-KYMMNHPFSA-N	Yes	NA	1690.77	0
16132335	Sauvagin			C202H346N56O63S	CCC(C)C(C(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)CNC(=O)C3CCC(=O)N3	ILCVKEBXPLEGOY-ZLFMSJRASA-N	No	-19.8	4598.538	0
16213022	Betamethasone 17-valerate			C27H37FO6	CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO	SNHRLVCMMWUAJD-QDHNOTTGSA-N	No	3.6	476.257	0
16211214	Borax (B4Na2O7.10H2O)			B4H20Na2O17	B1(OB2OB(OB(O1)O2)[O-])[O-].O.O.O.O.O.O.O.O.O.O.[Na+].[Na+]	CDMADVZSLOHIFP-UHFFFAOYSA-N	Yes	NA	382.087	0
16219471	203911-27-7			C14H19Cl2N3O2S	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl.Cl	NOXXIYDYFSNHDF-UHFFFAOYSA-N	Yes	NA	363.058	0
16219159	cefamandole nafate			C19H18N6NaO6S2	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)O.[Na]	FUWWBXJEMYXCMO-YCLOEFEOSA-N	Yes	NA	513.063	0
16131047	Rhl protein			C183H296N54O61S	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CS)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)N	KZWYCAJKXTXSJZ-WSGYURFNSA-N	No	-18.4	4259.147	0
16219718	N-Desmethyl Clomipramine Hydrochloride			C18H22Cl2N2	CNCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl	KMDDAZOLOSKTKZ-UHFFFAOYSA-N	Yes	NA	336.116	0
16219102	DC-Chol			C32H57ClN2O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C.Cl	ISXSJGHXHUZXNF-LXZPIJOJSA-N	Yes	NA	536.411	0
16219478	HYODEOXYCHOLIC ACID			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-QMUAXRJGSA-N	No	4.9	392.293	0
16218831	2-Methylthio-ATP			C11H14N5Na4O13P3S	CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+].[Na+]	UEEFBRHXFDJPTA-KWIZKVQNSA-J	Yes	NA	640.911	0
16051941	Vinorelbine tartrate			C53H66N4O20	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	CILBMBUYJCWATM-UDRBCWGGSA-N	Yes	NA	1078.427	0
16219534	102850-29-3			C6H19NO18P4	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O.N	LDRGGXGJARVUBP-HQMYMHGMSA-N	Yes	NA	516.955	0
16130980	CLILP			C112H165N27O36	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)N	ZYDMZKPAPSZILB-XDGGXQJNSA-N	No	-9	2465.194	0
16132145	75644-95-0			C80H122N22O19	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(C)C)NC(=O)C6CCC(=O)N6	XHUBQRRWQWIRQR-HDZFXEKZSA-N	No	-2.5	1694.926	0
16211709	1476-98-8			C20H27ClN2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O.Cl	MULXTQKDWYBJMO-VJAUXQICSA-N	Yes	NA	362.176	0
16166805	108433-95-0			C114H180N30O29S	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CNC=N2)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)O)NC(=O)CN	MGIUUAHJVPPFEV-UHFFFAOYSA-N	No	-7.4	2466.329	0
16051995	ergotamine tartrate			C37H41N5O11	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O	NMTWKEWYQXZGCI-DDLCCZDQSA-N	Yes	NA	731.28	0
16132176	Pomc(77-109)			C136H220N44O53S	CC(C)CC(C(=O)N1CCCC1C(=O)OC(=O)CCC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NCC(=O)N4CCCC4C(=O)OC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C5CCCN5C(=O)CNC(=O)CNC(=O)C(CCC(=O)O)N)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)OC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)N)NC(=O)CNC(=O)C(C)NC(=O)C(CO)N	QJHSFSPGPMOQOJ-ZVDLUEIOSA-N	No	-32.8	3350.563	0
16072219	RP-cAMPS			C16H27N6O5PS	CCN(CC)CC.C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=S)(O1)O	OXIPZMKSNMRTIV-UHFFFAOYSA-N	Yes	NA	446.15	0
16130976	Human ccap			C97H154N34O36S2	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NC(CC3=CN=CN3)C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(CCSC)C(=O)N4CCCC4C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)O)OC)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N	BOARIOLZPFSAQJ-NQSKQZERSA-N	No	-15.8	2436.074	0
16134490	Teverelix			C74H100ClN15O14	CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	NOENHWMKHNSHGX-PKDWKOMBSA-N	No	4.5	1457.726	0
16135076	Teverelix			C74H100ClN15O14	CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	NOENHWMKHNSHGX-IAOPALDYSA-N	No	4.5	1457.726	0
16089914	UNII-RFO6IL3D3M			C21H26BrNO4	C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]	IFGIYSGOEZJNBE-NQMNLMSRSA-N	Yes	NA	435.105	0
16219473	6|A-Hydroxytestosterone			C19H28O3	CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O	XSEGWEUVSZRCBC-LYHOAZQISA-N	No	2	304.204	0
16219689	36475-47-5			C6H13Cl2N3	CN1C=NC=C1CCN.Cl.Cl	KWEIZIDNCJBKIY-UHFFFAOYSA-N	Yes	NA	197.049	0
16219545	KT 5720			C32H31N3O5	CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O	ZHEHVZXPFVXKEY-IKZDWWSZSA-N	No	5.1	537.226	0
16133255	Fibrinopeptide B			C66H93N19O25	CC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C3CCC(=O)N3	MYRIFIVQGRMHRF-UHFFFAOYSA-N	No	-7.5	1551.659	0
16048622	Regulin			C20H32N6O4S	CNC(=[NH+]C)NCC1=CC=CC=C1.CNC(=[NH+]C)NCC1=CC=CC=C1.[O-]S(=O)(=O)[O-]	YTIJUXVIZLYQTB-UHFFFAOYSA-N	Yes	NA	452.221	0
16211516	Sodium Sulfide enneahydrate	D09001		H19Na2O9S+	O.O.O.O.O.O.O.O.O.[Na+].[Na+].[SH-]	UCYWDWSKWUEDSC-UHFFFAOYSA-M	Yes	NA	241.055	1
16161109	beta-Lipotropin 61-77			C83H131N19O27S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	GASYAMBJHBRTOE-UHFFFAOYSA-N	No	-8.6	1857.918	0
16219908	Phorbol-12,13-didecanoate			C40H64O8	CCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCCCCCCCC)O)C	DGOSGFYDFDYMCW-WCCOWUOISA-N	No	8.5	672.46	0
16088037	UNII-CDW853B60I			C21H26BrNO4	C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]	IFGIYSGOEZJNBE-LHJYHSJWSA-N	Yes	NA	435.105	0
16132395	Avicatonin			C147H245N41O46	CCCC(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(C(C)O)C(=O)N4CCCC4C(=O)N	MXBGIICVQSPJBU-UAUXSXORSA-N	No	-13.6	3321.813	0
16132247	Xylotetraose derivative			C81H86O21Si	CC(=O)C1=C(C=C(C=C1)OC2=COC(=C(C2OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C5=CC=CC=C5COC6C(COC(C6OCC7=CC=CC=C7)OC8(C(C(C(C(O8)C=CC=C)O)O)O)CC[Si](C)(C)C)OC9C(C(C(CO9)O)OCC1=CC=CC=C1)OCC1=CC=CC=C1)C(=O)C	MFAFGYSWBDPBHB-GYFIFSNJSA-N	No	NA	1422.543	0
16078954	H-89 dihydrochloride hydrate			C20H24BrCl2N3O3S	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br.O.Cl.Cl	GKFFJFGBWAGAFD-HZBIHQSRSA-N	Yes	NA	535.01	0
16137975	C-Terminal peptide bombesin			C75H110N24O16S2	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CCSC)N	IFIFCDMFVPNPSB-QEJDUTAOSA-N	No	-1.5	1666.797	0
16218958	Atractyloside potassium salt			C30H44K2O16S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]	IUCNQFHEWLYECJ-TUJNHLRFSA-L	Yes	NA	802.134	0
16217092	Vanadyl acetylacetonate			C10H16O5V	CC(=CC(=O)C)O.CC(=CC(=O)C)O.O=[V]	FSJSYDFBTIVUFD-XHTSQIMGSA-N	Yes	NA	267.044	0
16130956	Pentatreotide			C63H85N13O20S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(C(C)O)C(=O)O)O	DSCDMAQBPMKHAS-UHFFFAOYSA-N	No	-9.1	1407.548	0
16051947	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-ZPSXYTITSA-N	No	3.8	809.448	0
16218991	7-Aminoactinomycin D			C62H87N13O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N	YXHLJMWYDTXDHS-SGILFZQNSA-N	No	3.1	1269.639	0
16133838	UNII-AA0P8WMJ8Q			C120H182N38O43S6	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC(=O)C4CSSCC(C(=O)NC(C(=O)N5CC(CC5C(=O)N1)O)CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C6CC(CN6C(=O)C(NC(=O)C(NC(=O)C(CSSCC(C(=O)NC(C(=O)NC(C(=O)N4)CO)CCCNC(=N)N)NC2=O)N)CCCCN)CO)O)CO)CO)CC(=O)N)O)CC7=CC=C(C=C7)O)C(C)O)CCCCN)CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)N)CC(=O)N)CC9=CC=C(C=C9)O)CO)O	FDQZTPPHJRQRQQ-NZPQQUJLSA-N	No	-15.8	3036.158	0
16047027	TAS-108			C39H55NO10	CCN(CC)CC1=CC(=C(C=C1)OCCC2CCC3C2(CCC4C3C(CC5=C4C=CC(=C5)O)C)C)OC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	VOHOCSJONOJOSD-RQIKCBEZSA-N	Yes	NA	697.383	0
16131287	LHRH-Nptaa			C73H95ClN18O13	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC2=CC=CC3=CC=CC=C32)NC(=O)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)Cl)N	ZWQMTQVABOPKFV-GMAOFZOMSA-N	No	3.5	1466.701	0
16220094	CEVADINE			C32H50ClNO9	CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C.Cl	VSARLHXBMYVYSM-ZLVREPKBSA-N	Yes	NA	627.317	0
16219913	65147-21-9			C30H38ClN7O5	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4.Cl	QYFPUTDFLKFOBA-UHFFFAOYSA-N	Yes	NA	611.262	0
16051931	Bethanidine sulfate			C20H32N6O4S	CNC(=NC)NCC1=CC=CC=C1.CNC(=NC)NCC1=CC=CC=C1.OS(=O)(=O)O	YTIJUXVIZLYQTB-UHFFFAOYSA-N	Yes	NA	452.221	0
16132684	ALAMETHICIN			C92H150N22O25	CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C	LGHSQOCGTJHDIL-UHFFFAOYSA-N	No	-1.8	1963.114	0
16219010	BRL-37344 sodium			C19H21ClNNaO4	CC(CC1=CC=C(C=C1)OCC(=O)[O-])NCC(C2=CC(=CC=C2)Cl)O.[Na+]	SNJIJYKMYQRHRC-WJKBNZMCSA-M	Yes	NA	385.106	0
16137391	Detirelix acetate			C82H113ClN18O17	CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C)NCC.CC(=O)O.CC(=O)O	JJGCQOXTSHXMKH-ZJURQMCGSA-N	Yes	NA	1656.822	0
16219404	GW 583340 dihydrochloride			C28H27Cl3FN5O3S2	CS(=O)(=O)CCNCC1=NC(=CS1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl.Cl.Cl	WIMITXDBYLKRKB-UHFFFAOYSA-N	Yes	NA	669.06	0
16133229	64421-69-8			C117H199N41O41	CC(C)CC(C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)N	FPGANZUTDSOUMV-UHFFFAOYSA-N	No	-24.4	2835.478	0
16220095	virginiamycin m1			C28H35N3O7	CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	DAIKHDNSXMZDCU-QHKJSJJMSA-N	No	2.5	525.248	0
16132422	Brain natriuretic peptide, porcine			C143H246N50O42S4	CCC(C)C(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CS)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(CO)N	FDDRPVDFHFQYQZ-OAQDCNSJSA-N	No	-18.8	3464.757	0
16007088	UNII-61XQN688TW			C32H38F2N2O5S2	CCN(C1CCN(CC1)CCC(C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=CC(=C3)F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C	SCXSQUUTGCWHFU-WJOKGBTCSA-N	No	4.7	632.219	0
16212198	Tiamulin			C28H47NO4S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C	UURAUHCOJAIIRQ-HXKXTKSZSA-N	No	5.6	493.323	0
16131015	120287-83-4			C74H96ClN17O14	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N(C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C)NC(=O)C(CCCCNC(=O)N)N	YRIHQDGDADHDII-YPGJXLFCSA-N	No	3.4	1481.701	0
16219981	181632-25-7			C21H21Cl3N4O2	CC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C)Cl.Cl.Cl	GCMNSEILNIPNSX-UHFFFAOYSA-N	Yes	NA	466.073	0
16131097	SC 46542			C88H142N30O29S2	CCC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)N	LKQWZAKMZIAUCH-DUFHHEBNSA-N	No	-11.8	2147	0
16215775	Dipsacoside B			C53H86O22	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O	GFPLPBCJRRNZHM-GTMIPUGMSA-N	No	-0.3	1074.561	0
16219954	SNC80			C28H39N3O2	CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC(=CC=C2)OC)N3CC(N(CC3C)CC=C)C	KQWVAUSXZDRQPZ-QNWUEUMSSA-N	No	4.9	449.304	0
16131286	Actcaa-LHRH			C71H94ClN19O13	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)Cl)N	RXEFQWSRPHNLBJ-JHOBKTHQSA-N	No	2.3	1455.697	0
16131407	Atcppa-LHRH			C74H91ClN16O13	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CO)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CC8=CC=C(C=C8)Cl)N	LJWJYSNNBIRUFP-LYTCLSSASA-N	No	4.8	1446.664	0
16131121	ORG 30093			C72H89Cl2N15O13	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CO)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C(CC7=CC=C(C=C7)Cl)NC(=O)C	NNTOZZRGJOVEQQ-KPVNRCNWSA-N	No	5.3	1441.614	0
16130830	Protegrin-5			C87H142N34O19S4	CC(C)CC(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C2CSSCC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N2)CC4=CC=CC=C4)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC1=O)CC5=CC=C(C=C5)O)C(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)N	JCKSZPLZVLHFMU-UEDJBKKJSA-N	No	-5.2	2095.007	0
16161110	gamma-ENDORPHIN			C83H131N19O27S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	GASYAMBJHBRTOE-QTQRHXBASA-N	No	-8.6	1857.918	0
16093748	cucurbitacin B 2-sulfate			C32H46O11S	CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)OS(=O)(=O)O)C)C)C)O)O	OCFTZYJLDGPTQM-JEOULVOFSA-N	No	2.3	638.276	0
16131165	115136-18-0			C72H116N18O24S	CC(C)CC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C21)N	UZPSDKGJDSGCMM-MQDJJBBVSA-N	No	-11	1648.813	0
16212175	Robenidine hydrochloride	D05741		C15H14Cl3N5	C1=CC(=CC=C1C=NNC(=NN=CC2=CC=C(C=C2)Cl)N)Cl.Cl	LTWIBTYLSRDGHP-HCURTGQUSA-N	Yes	NA	369.031	0
16172927	Katacalcin			C97H154N34O36S2	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NC(CC3=CNC=N3)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)N4CCCC4C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N	UYPZXUIXSSDJPM-CGVKNGJKSA-N	No	-16.5	2436.074	0
16130984	11-Tyr-somatostatin			C76H104N18O20S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CC3=CC=CC=C3N2)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=C(C=C6)O)O	BANSKZGUYZBDPC-GWVZWCPESA-N	No	-3.4	1652.712	0
16072191	UNII-QF659S0IIH			C17H19N3O7S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC4=C(C=C3)OCO4)N)SC1)C(=O)O.O	DNOCHEWRDUJAEL-AVYMFEIISA-N	Yes	NA	409.094	0
16109797	Robeneoside A			C45H73NO16	CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)O)C)C)NC1	RIVIQJIJCOXJBE-MXZRAGETSA-N	No	-0.3	883.493	0
16155604	TIGAPOTIDE			C82H119N21O34S3	CC(C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CSCNC(=O)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CSCNC(=O)C)C(=O)NC(C(C)O)C(=O)NC(CSCNC(=O)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)O)N)O	ZRXXHPDJLAQCPC-SFJRRRFZSA-N	No	-12.1	2037.739	0
16038374	944261-79-4			C19H16ClNO4	COC1=CC(=CC(=C1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Cl)OC	VHKBTPQDHDSBSP-UHFFFAOYSA-N	No	4.4	357.077	0
16212913	FAST BLUE BB SALT			C34H36Cl4N6O6Zn	CCOC1=CC(=C(C=C1[N+]#N)OCC)NC(=O)C2=CC=CC=C2.CCOC1=CC(=C(C=C1[N+]#N)OCC)NC(=O)C2=CC=CC=C2.[Cl-].[Cl-].Cl[Zn]Cl	CMFRFQODFZBKTI-UHFFFAOYSA-L	Yes	NA	830.071	0
16072310	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-GGBYEPGGSA-N	No	7.3	628.304	0
16220118	Zomepirac sodium salt			C15H13ClNNaO3	CC1=C(N(C(=C1)CC(=O)[O-])C)C(=O)C2=CC=C(C=C2)Cl.[Na+]	SEEXPXUCHVGZGU-UHFFFAOYSA-M	Yes	NA	313.048	0
16131275	Naf-pcptal			C74H90ClFN16O13	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC2=CC=C(C=C2)F)NC(=O)C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CO)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CC8=CC=C(C=C8)Cl)N	SHBNJCOEGDTGKI-LSVAVSISSA-N	No	4.9	1464.655	0
16212122	Methylthymol Blue sodium salt			C37H40N2Na4O13S	CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)C(C)C)O)CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]	DIZZDZCUMBBRSG-UHFFFAOYSA-J	Yes	NA	844.184	0
16061350	Fucosterol			C29H48O	CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	OSELKOCHBMDKEJ-JIILJYHASA-N	No	8.9	412.371	0
16133848	GR 231118			C110H170N34O24	CCC(C)C(C(=O)NC1CCC(=O)NCC(NC(=O)C2CCCN2C(=O)C(CCC(=O)NCC(NC(=O)C3CCCN3C1=O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)NC(=O)C(C(C)CC)N)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)N)N	RJRBRCCJETZJLT-FDYNHNOGSA-N	No	-2	2352.316	0
16078995	PSB 1115 potassium salt hydrate			C14H13KN4O5S	CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)[O-].[K+]	CJOWSBOERSTJAR-UHFFFAOYSA-M	Yes	NA	388.024	0
16129734	Cytolex			C124H214N32O24	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)CN.CC(=O)O	PAYZGDCWKMPDRW-ITJSRVBASA-N	Yes	NA	2536.654	0
16142511	Irl-1038			C68H92N14O15S2	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)C(C)C)N	OETKRDJJNWJFOP-PJLZVMSOSA-N	No	2.6	1408.631	0
16131036	N-Acetyl-leu-met-asp-lys-glu-ala-val-tyr-phe-ala-his-leu-asp-ile-ile-trp			C93H136N20O23S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C	NUAGCEFLVCODRQ-KETPNHLCSA-N	No	2.3	1933.984	0
16401314	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-GQPWXMLZSA-N	No	-0.1	631.299	0
16119739	Pneumocandin B0			C50H80N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O	DQXPFAADCTZLNL-FXDJFZINSA-N	No	0.5	1064.564	0
16219676	Myxothiazol			C25H33N3O3S2	CC(C)C=CC=CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)N)OC)OC	XKTFQMCPGMTBMD-ZDBABOMLSA-N	No	4.8	487.196	0
16132308	Pancreatic polypeptide, avian			C190H283N53O58	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CN=CN4)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C7CCCN7C(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(C(C)O)NC(=O)C9CCCN9C(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)CN	DRIBIXHTMAVILE-PGGPHGELSA-N	No	-12.9	4237.089	0
16154490	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-AIHSUZKVSA-N	No	0.6	1663.492	0
16211564	UNII-RN225F04V1			H5Mo12O41P	O.OP(=O)(O)O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O	PDDXOPNEMCREGN-UHFFFAOYSA-N	Yes	NA	1841.674	0
16072210	coenzyme B12			C72H100CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	OAJLVMGLJZXSGX-PMDPKNCCSA-L	Yes	NA	1578.658	0
16212216	HT-2 Toxin			C22H32O8	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C	PNKLMTPXERFKEN-CKRUGLOOSA-N	No	0.4	424.21	0
16142988	69856-17-3			C105H180N32O26S	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)N	DRLDAGKWYRHQAE-RLUUKXCJSA-N	No	-4.8	2338.35	0
16070041	MF63			C23H11ClN4	C1=CC=C2C(=C1)C3=C(C=CC(=C3)Cl)C4=C2N=C(N4)C5=C(C=CC=C5C#N)C#N	BVFLHOOKHPFDCT-UHFFFAOYSA-N	No	4.8	378.067	0
16197723	UNII-4TWN6SZB8W			C192H225N75Na19O98P19S19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)([O-])OC3CC(OC3COP(=S)([O-])OC4CC(OC4COP(=S)([O-])OC5CC(OC5COP(=S)([O-])OC6CC(OC6COP(=S)([O-])OC7CC(OC7COP(=S)([O-])OC8CC(OC8COP(=S)([O-])OC9CC(OC9COP(=S)([O-])OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	JMLGXYWHNOKLBE-HOTXNYTESA-A	Yes	NA	6783.276	0
16211261	BenzylcetyldiMethylaMMoniuM Chloride Hydrate			C25H48ClNO	CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.[Cl-]	AJQWOUVFEBQHAN-UHFFFAOYSA-M	Yes	NA	413.342	0
16216920	Ammonium magnesium phosphate hydrate			H6MgNO5P	[NH4+].O.[O-]P(=O)([O-])[O-].[Mg+2]	DRMWBNMSWMDKLG-UHFFFAOYSA-L	Yes	NA	154.983	0
16131388	Tendamistat (12-26)			C79H114N22O26	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(C(C)C)N	QFVHHVFVZLFPHM-UCEBDAAVSA-N	No	-8.7	1786.827	0
16061233	3'-Hydroxyechinenone	C15965		C40H54O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C	ZRCXVNZZDQGBQT-BANQPSJHSA-N	No	11.1	566.412	0
16051725	Lucirin TPO			C22H21O5P	COC1=CC(=C(C(=C1)OC)C(=O)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)OC	PODOEQVNFJSWIK-UHFFFAOYSA-N	No	3.8	396.113	0
16219629	3-Methoxymorphinan hydrochloride			C17H22ClNO	COC1=CC2=C(CC3C4C2(CCC=C4)CCN3)C=C1.Cl	WTZLBIBBXRVJQH-DYWKTHLTSA-N	Yes	NA	291.139	0
16211793	concanamycin a			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-LWLXYWDNSA-N	No	6	865.519	0
16045206	SCHEMBL2276498			C22H23NO5	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC3=C2OC(=CC3=O)C)C(=O)C)C)C	DXCPBIXBBLLGOZ-UHFFFAOYSA-N	No	2.7	381.158	0
16211183	Antipain			C27H44N10O6	CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O	SDNYTAYICBFYFH-KTYMLHDXSA-N	No	-2.7	604.345	0
16126898	942142-51-0			C26H41ClN4O5	CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(C3=CC(=CC=C3)Cl)OCCNC(=O)OC	NXWASIVXQMMPLM-ZXMXYHOLSA-N	No	2.6	524.277	0
16131935	Fullerene C70			C70	C12=C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%10=C%10C8=C5C1=C%10C1=C%13C5=C8C1=C2C1=C3C2=C3C%10=C%13C%14=C3C1=C8C1=C3C5=C%12C5=C8C%11=C%11C9=C7C7=C9C6=C4C2=C2C%10=C4C(=C29)C2=C6C(=C8C8=C9C6=C4C%13=C9C(=C%141)C3=C85)C%11=C27	ATLMFJTZZPOKLC-UHFFFAOYSA-N	No	10.1	840	0
16211362	76455-48-6			C29H36BrN3O6	CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(C(=C(C=C5O4)Br)NC)C(=O)O	LDXQFZZGVTWFCF-FHYGWRBKSA-N	No	6.6	601.179	0
16132101	Ctp3 peptide			C69H115N21O24	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)NC(=O)C(CC1C=NC=N1)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)N	QRSWYEUMGOBCNX-PUXYAFECSA-N	No	-15	1621.842	0
16129722	Tachyplesin II			C100H152N34O19S4	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)C)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)N)CC7=CC=CC=C7)CCCNC(=N)N)C(C)C	VMAGWLOHJBPKIA-DAESJHERSA-N	No	-1.8	2262.089	0
16131419	Ristocetin psi-aglycone			C66H62N8O21	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)O)OC9=CC=C(C=C9)C(C1C(=O)NC(C2=CC(=C(C(=C2)O)C)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C(=O)N6)O)O)O)O)C(=O)OC)N)O	QNLJJDWHVHYPKQ-SOGKJUJDSA-N	No	1.9	1302.403	0
16211566	Ferric nitrate nonahydrate			FeH18N3O18	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.O.O.O.[Fe+3]	SZQUEWJRBJDHSM-UHFFFAOYSA-N	Yes	NA	403.993	0
16211418	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-CFTQXCTRSA-N	No	-1.4	440.132	0
16132167	Conus magus toxin			C102H178N36O32S7	CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CS)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CS)N	WGJAVYDGIUBMQI-BWDUIEOPSA-N	No	-15.8	2644.149	0
16129995	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-UHFFFAOYSA-N	No	0.6	1663.492	0
16132295	Tatemycin			C71H84N18O18S6	CC=C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=S)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C)C(C)C)C(=C5)C(C)O)C)C(C)(C(C)O)O	XLCGNZQPUQXSOY-JAVCYFNSSA-N	No	-1.1	1668.454	0
16220061	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-BXVAPQLOSA-N	No	0.6	1663.492	0
16219978	Syringomycin E			C53H85ClN14O17	CCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CCC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)C(C(=O)O)O)C(CCl)O)O	YMFYPHGOLKNWQN-WMJMADPPSA-N	No	-3	1224.591	0
16035068	UNII-E26BND46Z6			C32H42N4O4S	CCN(CC)CCN(CCNCCC1=C2C(=C(C=C1)O)NC(=O)S2)C(=O)CCOCCC3=CC=CC4=CC=CC=C43	ZVULMJYRVAVKCP-UHFFFAOYSA-N	No	4.4	578.293	0
16131295	UNII-M788J43E5I			C87H129N19O27	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)N	UQTJJWAHLAQZCX-SQGYSNLUSA-N	No	-9.5	1871.931	0
16131184	Pna T10Lys			C116H155N43O41	CC1=CN(C(=O)NC1=O)CC(=O)N(CCN)CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NC(CCCCN)C(=O)N)C(=O)CN2C=C(C(=O)NC2=O)C)C(=O)CN3C=C(C(=O)NC3=O)C)C(=O)CN4C=C(C(=O)NC4=O)C)C(=O)CN5C=C(C(=O)NC5=O)C)C(=O)CN6C=C(C(=O)NC6=O)C)C(=O)CN7C=C(C(=O)NC7=O)C)C(=O)CN8C=C(C(=O)NC8=O)C)C(=O)CN9C=C(C(=O)NC9=O)C)C(=O)CN1C=C(C(=O)NC1=O)C	LRSFXPLKCFQBGL-AREVDUJESA-N	No	-19.3	2807.14	0
16216907	Enterocin			C22H20O10	COC1=CC(=O)OC(=C1)C2C3(CC4C(C2(C(C3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O	CTBBEXWJRAPJIZ-QECDAJHSSA-N	No	-0.9	444.106	0
16131070	87805-34-3			C186H275N51O59	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC8=CN=CN8)N	UKVFVQPAANCXIL-FJVFSOETSA-N	No	-17.1	4169.015	0
16212863	9038-95-3			C9H24O5	CCCCO.CC(CO)O.C(CO)O	QMNOIORHZMRPLS-UHFFFAOYSA-N	Yes	NA	212.162	0
16131051	Abeta 17-42			C119H194N28O33S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)N	IJFDWFCPZVWUDC-FWKDGKLYSA-N	No	-2.6	2576.412	0
16048558	UNII-6E3WP1S58E			C14H14O3	COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2	XEAQIWGXBXCYFX-ABZNLYFFSA-N	No	2.5	230.094	0
16181638	Conantokin-G			C88H138N26O44	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C(=O)O)C(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CN	HTBKFGWATIYCSF-QGXIKSNHSA-N	No	-18	2262.936	0
16132099	Bim 21009			C74H92ClN17O13	CC(C(=O)NC(=O)C(CC1=CC=CC2=CC=CC=C21)NC(=O)C)NC(=O)C3CCCN3C(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CO)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC7=CC=C(C=C7)Cl)N	YJNBFEUMDTUQOH-UOXNDHHBSA-N	No	3.6	1461.675	0
16130995	4-Tyr-bombesin			C74H108N24O19S	CCC(C)C(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5	INDKYGYVKJQGBR-MMJACTKGSA-N	No	-4.5	1668.794	0
16133842	CYN 154806			C56H68N12O14S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)[N+](=O)[O-])NC(=O)C)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)N)O	RDTVTSXTFYXNSG-HDNDNHAUSA-N	No	2.1	1196.442	0
16219961	110880-55-2			C64H100N18O15S	CC(C)CC(C(=O)NC(CCS(=O)(=O)C)C(=O)N)NC(=O)CN(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N	OUPXSLGGCPUZJJ-UHFFFAOYSA-N	No	-3.4	1392.734	0
16078971	GGTI298 Trifluoroacetate			C29H34F3N3O5S	CC(C)CC(C(=O)OC)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC3=CC=CC=C32.C(=O)(C(F)(F)F)O	WALKWJPZELDSKT-UFABNHQSSA-N	Yes	NA	593.217	0
16132202	Acth (1-14)			C77H109N21O20S	CC(C)C(C(=O)NCC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)N	WKVUCFHTERJJRV-MSKBXMOCSA-N	No	-6.8	1679.788	0
16219625	MEN10376			C57H68N12O10	CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CC(=O)O)N	QQHOFZNACVKNHK-UHFFFAOYSA-N	No	1.1	1080.518	0
16212397	Tridodecylmethylammonium iodide			C37H78IN	CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.[I-]	JRLISGAUAJZAGL-UHFFFAOYSA-M	Yes	NA	663.518	0
16403316	S-BIOALLETHRIN			C19H26O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C	ZCVAOQKBXKSDMS-ARWYELJZSA-N	No	4.8	302.188	0
16161108	alpha-ENDORPHIN			C77H120N18O26S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	NXSIJWJXMWBCBX-HGYOJRIUSA-N	No	-9.7	1744.834	0
16078972	GGTI-2133			C29H29F3N4O5	CC(C)CC(C(=O)O)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CN2)C3=CC=CC4=CC=CC=C43.C(=O)(C(F)(F)F)O	FXXUNOYBYJFSRB-UQIIZPHYSA-N	Yes	NA	570.209	0
16218871	Arphamenine A			C32H50N8O10S	C1=CC=C(C=C1)CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O.C1=CC=C(C=C1)CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O.OS(=O)(=O)O	MOKRJPVCHKXEMO-UHFFFAOYSA-N	Yes	NA	738.337	0
16072173	Kwd-2131			C12H21NO8S	CC(C)(CO)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O	VCVQRMXBPWNUSW-UHFFFAOYSA-N	Yes	NA	339.099	0
16132992	[Tyr1]-Somatostatin			C82H108N18O20S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(CC6=CC=C(C=C6)O)N)C(=O)O)CO)C(C)O)CC7=CC=CC=C7)O	HTAVEOUQMYLKNB-UHFFFAOYSA-N	No	-1.9	1728.743	0
16130972	GR 82334			C69H91N15O16	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)N3CCC4(C3=O)CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C7CCCN7C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C8CCC(=O)N8	KWECNVXXONDEKG-JTCMYMKESA-N	No	-2.2	1385.677	0
16132169	magainin 1 peptide, Xenopus			C112H177N29O28S	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)CN	OFIZOVDANLLTQD-ZVNXOKPXSA-N	No	-6.3	2409.307	0
16394696	6,7-dihydroxy-3,4-dimethyl-2H-chromen-2-one			C11H10O4	CC1=C(C(=O)OC2=CC(=C(C=C12)O)O)C	PXTMNPOEAJPRQE-UHFFFAOYSA-N	No	1.5	206.058	0
16092094	Bisaramil			C17H23ClN2O2	CCN1CC2CN(CC(C1)C2OC(=O)C3=CC=C(C=C3)Cl)C	PMCPYLGCPSNSLS-ZIAGYGMSSA-N	No	3	322.145	0
16211399	apiin			C26H28O14	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O	NTDLXWMIWOECHG-MFMSCHSJSA-N	No	-0.4	564.148	0
16132345	P9A Protein			C184H313N53O46	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NCC(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCCN)N	HCQPHKMLKXOJSR-IRCPFGJUSA-N	No	-10.7	4002.382	0
16201194	beta-Endorphin (1-27)			C136H215N35O39S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N	YJSWNLXQDXMHRT-BSNLFYLESA-N	No	-10.7	2995.567	0
16138308	alpha-ENDORPHIN			C77H120N18O26S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	NXSIJWJXMWBCBX-NWKQFZAZSA-N	No	-9.7	1744.834	0
16399104	UNII-7VFN6Z3BRE			C35H49NO10	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC	GAZDXIGXYWVWQX-UQFGUHEISA-N	No	2.2	643.336	0
16086648	Falcarindiol			C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-QYRJGMMTSA-N	No	4.4	260.178	0
16130992	64421-69-8			C117H199N41O41	CC(C)CC(C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)N	FPGANZUTDSOUMV-HZUDAGDISA-N	No	-24.4	2835.478	0
16197730	AN 207			C95H121N19O26	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC(=O)CCCC(=O)NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NCC(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CO)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)O)N1CCC=C1)O	OIUSKDFJNIKIQX-CPFGTNEYSA-N	No	1.3	1944.876	0
16130278	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-GLAXDNAISA-N	No	0.6	1663.492	0
16130983	1-N-Tyr-somatostatin			C82H108N18O20S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CC3=CC=CC=C3N2)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(CC6=CC=C(C=C6)O)N)C(=O)O)CO)C(C)O)CC7=CC=CC=C7)O	HKWVRZAGMOSZAK-QHJNDZJOSA-N	No	-1.8	1728.743	0
16133278	A-18-F-NH2			C89H130N24O24	CC(C)CC(C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N5CCCC5C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CC=CC=C6)C(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C)N	GNNFMZHECHAEGF-UHFFFAOYSA-N	No	-6.3	1918.969	0
16170068	39024-57-2			C98H126N20O31	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCCN7C(=O)CNC(=O)C8CCC(=O)N8	CMVMLPDUAGUTOC-FPBFVHJESA-N	No	-0.5	2079.893	0
16118986	939791-38-5			C27H26F3N7O6S2	CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C.C1=CC=C(C=C1)S(=O)(=O)O	LKLWTLXTOVZFAE-UHFFFAOYSA-N	Yes	NA	665.134	0
16119086	PF-03654746			C18H24F2N2O	CCNC(=O)C1CC(C1)(C2=CC(=C(C=C2)CN3CCCC3)F)F	SXMBKHYDZOCBMT-UHFFFAOYSA-N	No	2.5	322.186	0
16164782	magnesium trimetaphosphate			Mg3O18P6	[O-]P(=O)=O.[O-]P(=O)=O.[O-]P(=O)=O.[O-]P(=O)=O.[O-]P(=O)=O.[O-]P(=O)=O.[Mg+2].[Mg+2].[Mg+2]	HSYZGHMFHGDSTM-UHFFFAOYSA-H	Yes	NA	545.706	0
16007393	Ceftaroline fosamil	D08884		C24H27N8O11PS4	CCON=C(C1=NSC(=N1)NP(=O)(O)O)C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-].CC(=O)O.O	KRWPPVCZNGQQHZ-IINIBMQSSA-N	Yes	NA	762.042	0
16129735	Cytolex			C122H210N32O22	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)CN	DNTVNGJSMLPWQF-CVJDLQKLSA-N	No	1	2476.633	0
16219172	Cellopentaose			C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O	FTNIPWXXIGNQQF-XHCCAYEESA-N	No	-11.2	828.275	0
16115403	Neopeltolide			C31H46N2O9	CCCC1CC(CC(CC2CC(CC(O2)CC(=O)O1)OC(=O)C=CCCC3=COC(=N3)C=CCNC(=O)OC)C)OC	YRSJLYCTJWNTMF-NRBUTUAXSA-N	No	4.7	590.32	0
16061211	Cucurbitaxanthin A			C40H56O3	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(O2)CC3(C)O)(C)C)C)C	LMIFPRVTIOZTJN-AIPYMEFUSA-N	No	10.3	584.423	0
16131363	Parathyroid hormone (24-48)			C97H150N28O32	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)OC(=O)C(CO)NC(=O)C(CO)N)NC(=O)C(CO)NC(=O)C(C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CC3C=NC=N3)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)N	ZSRRDPXIMKJGKD-NPKGEECZSA-N	No	-11.7	2220.1	0
16130991	Hel 46-61			C72H116N22O29	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)N	HYXXBINWGPYLTQ-DMWLTYJSSA-N	No	-12.5	1752.828	0
16394480	Sclareol			C20H36O2	CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C	XVULBTBTFGYVRC-ANXRZQSGSA-N	No	4.9	308.272	0
16072241	AS-31			C17H15N3O	C1C(=CC2=CC=CC=N2)C(=O)C(=CC3=CC=CC=N3)CN1	GXFKPANENAOEOK-UHFFFAOYSA-N	No	1.1	277.122	0
16069994	ferrienterobactin			C30H27FeN3O15	C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O.[Fe]	XXNOZWPMQKCHBR-UVJOBNTFSA-N	Yes	NA	725.079	0
16133400	71952-90-4			C79H111N21O20S	CC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(COC(=O)C)NC(=O)C	HVKPKJWSDNREBR-UHFFFAOYSA-N	No	-3.7	1705.803	0
16219196	divalinal-angiotensin iv			C39H56N8O6	CC(C)C(CNC(CC1=CC=C(C=C1)O)C(=O)NC(CNC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)C(C)C)N	HXKYRTVYYXURLN-ZVSNKVMSSA-N	No	1.1	732.432	0
16132105	Nal-ppaa			C73H96ClN17O15	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)O)NC(=O)C(CCC(=O)C2=CC=C(C=C2)OC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	OFIJCYSNGZDVTJ-YKJOSNDESA-N	No	3	1485.696	0
16133230	pyroGlu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Leu-Asp-Phe-NH2			C98H126N20O31	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCCN7C(=O)CNC(=O)C8CCC(=O)N8	CMVMLPDUAGUTOC-UHFFFAOYSA-N	No	-0.5	2079.893	0
16132366	89139-53-7			C83H135N29O30S2	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)C(C)CC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)O)CC(C)C)CO)CCC(=O)N)C	UXLDAJPPNWDHHB-ZSLGIGMFSA-N	No	-13.1	2081.937	0
16131272	Srih, MO-trp(8)-			C77H106N18O20S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=C2C=C(C=C3)OC)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O	RQQXXBACFPVXJJ-QSQVPSQASA-N	No	-3.1	1666.727	0
16214988	4-(aminomethyl)phenol hydrochloride			C7H10ClNO	C1=CC(=CC=C1CN)O.Cl	AYCWODLBKTWJQM-UHFFFAOYSA-N	Yes	NA	159.045	0
16130982	SRIF-D-Trp8			C76H104N18O19S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O	NHXLMOGPVYXJNR-ZPHDWPCDSA-N	No	-3.1	1636.717	0
16131021	Prepro-trh (178-199)			C116H176N28O39S	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N4CCCC4C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC5=CC=CC=C5)N	ICAYDYVQHKWGMZ-VIAQXQIWSA-N	No	-9.1	2618.24	0
16131404	Glicentin (1-16)			C78H127N25O27	CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(C)C(=O)N3CCCC3C(=O)O)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)N	DANBVNZJGPTATL-MDXNAHIXSA-N	No	-14.9	1845.933	0
16131023	LHRH-Ncpapa			C74H92ClN17O13	CC(C(=O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)N)C(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NC(=O)C7CCCN7C(=O)C(CCCNC(=N)N)N	HVORXIZNATWEHI-UYAOYGJYSA-N	No	3.3	1461.675	0
16401639	Steviolbioside			C32H50O13	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)O	OMHUCGDTACNQEX-OSHKXICASA-N	No	0.6	642.325	0
16212480	SORBITAN MONOPALMITATE			C22H42O6	CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	IYFATESGLOUGBX-YVNJGZBMSA-N	No	5.8	402.298	0
16115921	bdm14471			C17H15FN2O3	C1=CC=C(C=C1)C=C(C(=O)NCC2=CC=C(C=C2)F)C(=O)NO	HJPWSHCUMPAXLD-GDNBJRDFSA-N	No	3.3	314.107	0
16132179	Anapn-gnrh			C82H107ClN16O15	CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)O)NC(=O)C(CCCCNC(=O)C2=CN=CC=C2)NC(=O)C(CCCCNC(=O)C3=CN=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C	SIDCDUXXUUFBEQ-NBERXCRTSA-N	No	3.4	1590.779	0
16219937	Ranatensin			C61H84N16O13S	CC(C)C(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)N)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5C(=O)C(C(C)C)NC(=O)C6CCC(=O)N6	AUOCWSNQHWTPIJ-JMYPGRSYSA-N	No	0.4	1280.612	0
16223963	Otenabant hydrochloride	D09363		C25H26Cl3N7O	CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N.Cl	KPYUQCJBZGQHPL-UHFFFAOYSA-N	Yes	NA	545.126	0
16401653	Aconine			C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-UUKFDUHUSA-N	No	-2.5	499.278	0
16130988	SHAT			C82H121N23O19	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC5=CN=CN5)C(=O)NC(CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N	CQGAGLNDCXHGEL-SDDIQEGKSA-N	No	-0.7	1731.921	0
16131103	Iseganan			C78H126N30O18S4	CC(C)CC(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C2CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC1=O)CC4=CC=C(C=C4)O)C(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)N	GUCYBPFJNGVFEB-XELKFLSISA-N	No	-4.8	1898.875	0
16132239	Parathyroid hormone (68-84)			C78H133N21O27	CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)CN	BFSZEHNWSVDHQC-JHVNXZIDSA-N	No	-14.4	1795.968	0
16109798	Robeneoside B			C45H73NO17	CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)O)C)C)NC1	CZFRCHHNOGJLJQ-XVAJNWQBSA-N	No	-0.2	899.488	0
16131061	Cck 14			C80H114N24O25S3	CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)OS(=O)(=O)O)NC(=O)C(CCSC)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC4=CC=C(C=C4)O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC5=CNC=N5)N	FVSJMMYIYUHKBH-TYCHKHOASA-N	No	-8.7	1906.755	0
16126873	Balapiravir hydrochloride			C21H31ClN6O8	CC(C)C(=O)OCC1(C(C(C(O1)N2C=CC(=NC2=O)N)OC(=O)C(C)C)OC(=O)C(C)C)N=[N+]=[N-].Cl	RAJFQMDUVDHLII-PYZPAVLJSA-N	Yes	NA	530.189	0
16220198	UNII-9RHS9977NS			C26H33Cl2FN6O6S	CC(=N)N1CCC(CC1)OC2=C(C=C(C=C2)N(CC(=CC3=CC(=CC=C3)C(=N)N)F)S(=O)(=O)CC(=O)O)C(=O)N.Cl.Cl	TWQSTUYOMXKBIH-SBETWTBCSA-N	Yes	NA	646.154	0
16069211	A 77636 hydrochloride			C20H28ClNO3	C1C2CC3CC1CC(C2)(C3)C4CC5=C(C=CC(=C5O)O)C(O4)CN.Cl	BWHPNJVKFAPVOG-UHFFFAOYSA-N	Yes	NA	365.176	0
16114200	faropenem sodium hemipentahydrate	D01839		C24H38N2Na2O15S2	CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)[O-])O.CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)[O-])O.O.O.O.O.O.[Na+].[Na+]	MOGICMVNWAUWMK-HIXRZVNASA-L	Yes	NA	704.151	0
16129666	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-DVRIZHICSA-N	No	0.6	1663.492	0
16132242	Atrial natriuretic factor (1-27)			C116H191N37O39S2	CCC(C)C(C(=O)NCC(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)OC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CS)NC(=O)C3CCCN3C(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CO)N	SXTKEUDEQFUKCW-KCYBZCTESA-N	No	-16.9	2791.357	0
16219842	Pinane thromboxane A2			C24H40O3	CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)C2(C)C)O	OHJIHGVLRDHSDV-BNAVIEMTSA-N	No	6.2	376.298	0
16218796	Cucurbit[6]uril hydrate			C36H60N24O24	C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O.O.O.O.O.O.O.O.O.O.O.O.O	OJYUBEBOTWDXDN-UHFFFAOYSA-N	Yes	NA	1212.421	0
16131003	68-Tyr-pth (43-68)			C126H208N42O41	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CN=CN2)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C4CCCN4	PCWYPMMCTCLBES-KLUMFMJVSA-N	No	-22.2	2966.552	0
16066783	NF 110			C41H28N6Na4O17S4	C1=CC(=CC=C1NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)[O-])C(=O)NC5=CC=C(C=C5)S(=O)(=O)[O-])C(=O)NC6=CC=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]	AQJHZNCSXLBXMY-UHFFFAOYSA-J	Yes	NA	1095.998	0
16158172	Ceruletide diethylamine	D03443		C62H84N14O21S2	CCNCC.CC(C(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5)O	FHDKSYKZXIFRKJ-CBCFNHQSSA-N	Yes	NA	1424.538	0
16131016	120287-84-5			C73H94ClN17O14	CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N(C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C)NC(=O)C(CCCNC(=O)N)N	CYPOMICIMVMBPV-CRCWCKIHSA-N	No	3.1	1467.685	0
16219974	UNII-5I62P3VF85			C12H17N5O6	C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C(=O)N.O	QTYUIEDCERYPNJ-CCUUNMJDSA-N	Yes	NA	327.118	0
16072330	Friedelanol			C30H52O	CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O	XCDQFROEGGNAER-PPGXERKRSA-N	No	10.1	428.402	0
16078251	Morellic acid			C33H36O8	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6C4(O2)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)C	COVMVPHACFXMAX-FYBISLNESA-N	No	5.4	560.241	0
16212807	12627-85-9			C29H34ClN	C[N+](C)(C)C1=CC=C(C=C1)C=C.C=CC1=CC=CC=C1.C=CC1=CC=C(C=C1)C=C.[Cl-]	BBQMUEOYPPPODD-UHFFFAOYSA-M	Yes	NA	431.238	0
16131009	Parathyroid hormone (7-34)			C156H243N47O40S2	CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC6=CN=CN6)NC(=O)C(CCSC)NC(=O)C(CC7=CC=CC=C7)N	YKGRXSLQYRREKO-DFOPOJAZSA-N	No	-14.9	3479.79	0
16131340	Pyrrhocoricin			C113H179N33O34	CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)OC(=O)C2(CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(C(C)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)N)C(=O)C7CCCN7C(=O)C(CCCNC(=N)N)NC(=O)C8CCCN8C(=O)C(CC(C)C)N)N	UWTNKIQOJMCYQD-WWVPZDBJSA-N	No	-11.1	2543.333	0
16204752	73412-13-2			C66H62N8O21	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)O)OC9=CC=C(C=C9)C(C1C(=O)NC(C2=CC(=C(C(=C2)O)C)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C(=O)N6)O)O)O)O)C(=O)OC)N)O	QNLJJDWHVHYPKQ-DYGDYXAQSA-N	No	1.9	1302.403	0
16131058	Glicentin 1-30			C142H223N41O57S	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C4CCCN4C(=O)C(CC5=CC=CC=C5)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)N	XEMOKOGMRDGHPI-CRPJQDLGSA-N	No	-24.3	3447.557	0
16133039	Triacetyl-beta-cyclodextrin			C84H112O56	CC(=O)OCC1C2C(C(C(O1)OC3C(OC(C(C3OC(=O)C)OC(=O)C)OC4C(OC(C(C4OC(=O)C)OC(=O)C)OC5C(OC(C(C5OC(=O)C)OC(=O)C)OC6C(OC(C(C6OC(=O)C)OC(=O)C)OC7C(OC(C(C7OC(=O)C)OC(=O)C)OC8C(OC(O2)C(C8OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C	NOPKOJDDVCBPTP-UHFFFAOYSA-N	No	-3	2016.592	0
16218906	124168-73-6			C23H34N6O6	CC(C)CC(C(=O)NC(C)C(=O)NO)NC(=O)C1CCCN1C(=O)CNC(=O)C2=CC=C(C=C2)N	WWHUHFFMOPIVKB-OLMNPRSZSA-N	No	0.2	490.254	0
16129702	Pantenicate			C62H78N8O20S2	CC(C)(COC(=O)CCC(=O)OCC1=CN=CC=C1)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)COC(=O)CCC(=O)OCC2=CN=CC=C2)OC(=O)CCC(=O)OCC3=CN=CC=C3)OC(=O)CCC(=O)OCC4=CN=CC=C4	PCGCUXHCEFYPOT-UHFFFAOYSA-N	No	0.8	1318.477	0
16218813	65022-15-3			C21H22N4O6	C1CC(N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]	UTXSFKPOIVELPQ-SFHVURJKSA-N	No	2.2	426.154	0
16065773	924296-39-9			C13H3ClN4O	C1=CC2=C(C=C1Cl)C(=O)C3=NC(=C(N=C23)C#N)C#N	BIGPXXAUSQLTQR-UHFFFAOYSA-N	No	2	266	0
16760346	TBCA			C9H4Br4O2	C1=C(C(=C(C(=C1Br)Br)Br)Br)C=CC(=O)O	SVJQCVOKYJWUBC-OWOJBTEDSA-N	No	4.6	463.69	0
16735512	CHEMBL226786			C26H29Br2N3O5	CC1=CC(=CC(=C1OC)C(=NOC)Br)C(=CCCCC(=NOC)Br)C2=CC(=C3C(=C2)N(C(=O)O3)C)C	UDSYWGOAOYUMSB-HFBMQGOESA-N	No	7.5	623.045	0
16760178	4-hyroxyandrostenedione			C19H26O3	CC12CCC(=O)C(=O)C1CCC3C2CCC4(C3CCC4=O)C	ZMEULISFKSVRLQ-AZXRADLDSA-N	No	2.6	302.188	0
16755649	nutlin-3B			C30H30Cl2N4O4	CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl	BDUHCSBCVGXTJM-IZLXSDGUSA-N	No	5.2	580.164	0
16760003	NCGC00163192-01			C30H45N9O5	C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)N	UEVAHGMTRWGMTB-QORCZRPOSA-N	No	-0.8	611.354	0
16662425	UNII-FH83GLG04S			C18H21N3O3S	CC1=CC(=CC(=C1C#N)C)OC2=C(N(N=C2C3CC3)CS(=O)(=O)C)C	QSFGZNVRVZHUGV-UHFFFAOYSA-N	No	2.6	359.13	0
16725588	SCHEMBL1458583			C15H17N3O2	C1CN2CCC1C(C2)NC(=O)C3=NC=C4C(=C3)C=CO4	IPKZCLGGYKRDES-UHFFFAOYSA-N	No	1.5	271.132	0
16752601	Aspalathin		HMDB0030851	C21H24O11	C1=CC(=C(C=C1CCC(=O)C2=C(C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)O)O)O)O	VCPUQYKWJRESOC-UHFFFAOYSA-N	No	-0.2	452.132	0
16667722	SPECTRUM1505167			C9H14N4O5	C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N	RTRQQBHATOEIAF-LZGMGDPASA-N	No	-2.2	258.096	0
16736435	SCHEMBL14041178			C26H31N3O7	CC1=CC(=CC(=C1OC)C(=O)NOC)C(=CCCCC(=O)NOC)C2=CC(=C3C(=C2)N(C(=O)O3)C)C	FYSYQJDIJVRTDS-DJKKODMXSA-N	No	3.8	497.216	0
16760201	BDBM92398			C27H33N3O8	CC1(C2CC3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)NCN5CCCC5)N(C)C)O	PLDZOHPIBZVDLQ-KOQYWDHLSA-N	No	1.4	527.227	0
16735514	CHEMBL226787			C27H29FN4O5	CC1=CC(=CC(=C1OC)C(=NOC)F)C(=CCCCC2=NC(=NO2)C)C3=CC(=C4C(=C3)N(C(=O)O4)C)C	VPYWEQCONUFWJE-KZLGDZGRSA-N	No	6.3	508.212	0
16725047	BMS-687453			C22H21ClN2O6	CC1=C(N=C(O1)C2=CC=C(C=C2)Cl)COC3=CC=CC(=C3)CN(CC(=O)O)C(=O)OC	UJIBXDMNCMEJAY-UHFFFAOYSA-N	No	3.8	444.109	0
16733295	CHEMBL227118			C17H29N3O3	C1C2CC3CC1CC(C2)(C3)NC(=O)NCCCCCC(=O)NO	IWVHUWLHOSWBHO-UHFFFAOYSA-N	No	1.9	323.221	0
16736436	CHEMBL389237			C26H29Cl2N3O5	CC1=CC(=CC(=C1OC)C(=NOC)Cl)C(=CCCCC(=NOC)Cl)C2=CC(=C3C(=C2)N(C(=O)O3)C)C	DJXZJDRNSJSLQF-HFBMQGOESA-N	No	7.3	533.148	0
16755143	ASP-4058			C19H12F6N4O2	CC(C(F)(F)F)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)N=CN4)C(F)(F)F	NJNXCJPSMWKXHO-VIFPVBQESA-N	No	5.4	442.086	0
16735784	CHEMBL226788			C29H36N2O7	CC1=CC(=CC(=C1OC)C(=O)NOC)C(=CCCCC(=O)OC(C)(C)C)C2=CC(=C3C(=C2)N(C(=O)O3)C)C	UFXGNPYICJHKOU-SRZZPIQSSA-N	No	5.3	524.252	0
16727520	Dioleoylphosphatidyl-ddc			C48H83N3O10P-	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC1CCC(O1)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCCCCC	FYWMPROSVIHQFQ-WXQYLNPTSA-M	No	11.9	892.582	-1
16727528	bis[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate			H17O46P15	OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	NXNVLMOFLGVRFT-UHFFFAOYSA-N	No	-17.4	1217.506	0
16760554	2-Methoxy-3,17beta-dihydroxyestra-1,3,5(10)-triene			C19H26O3	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O	CQOQDQWUFQDJMK-WRWXEFHESA-N	No	4	302.188	0
16718576	Milciclib			C25H32N8O	CC1(CC2=CN=C(N=C2C3=C1C(=NN3C)C(=O)NC)NC4=CC=C(C=C4)N5CCN(CC5)C)C	RXZMYLDMFYNEIM-UHFFFAOYSA-N	No	2.8	460.27	0
16756754	SNAP-94847			C29H32F2N2O2	CC1=C(C=C(C=C1)NC(=O)C(C)C)C2CCN(CC2)CC3=CC=C(C=C3)OC4=CC(=C(C=C4)F)F	VMLZFUVIKCGATC-UHFFFAOYSA-N	No	6.3	478.243	0
16722851	N-(2-Amino-2-oxoethyl)-N-[(1S)-2-(3,5-dioxo-1-piperazinyl)-1-methylethyl]-glycine			C11H18N4O5	CC(CN1CC(=O)NC(=O)C1)N(CC(=O)N)CC(=O)O	FVXYGBPOWCUSEP-ZETCQYMHSA-N	No	-4.1	286.128	0
16735515	CHEMBL389466			C26H29FN2O6	CC1=CC(=CC(=C1OC)C(=NOC)F)C(=CCCCC(=O)OC)C2=CC(=C3C(=C2)N(C(=O)O3)C)C	RRPNHODWRYGGHO-FNNRMLRLSA-N	No	5.6	484.201	0
16735266	SCHEMBL2399760			C14H17N3O4	C1C(CN(C1C(=O)O)C(=O)CN)NC(=O)C2=CC=CC=C2	BIZKIHUJGMSVFD-UHFFFAOYSA-N	No	-2.7	291.122	0
16727529	NA			H36O103P34	OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	CAFPVNLDUMVNNK-UHFFFAOYSA-N	No	-38.2	2736.866	0
16725726	937174-76-0			C21H27N7O3	CCN1C2=C(C(=NC=C2OCC3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N	KGPGFQWBCSZGEL-ZDUSSCGKSA-N	No	0.3	425.218	0
16667711	valinomycin			C54H90N6O18	CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C	FCFNRCROJUBPLU-HOPXBFAOSA-N	No	9.1	1110.631	0
16759513	A-23187			C29H37N3O6	CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC	HIYAVKIYRIFSCZ-HEIZBSEKSA-N	No	5.9	523.268	0
16760674	"TAXOL&reg;"			C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-XAZOAEDWSA-N	No	2.5	853.331	0
16757695	ketoconazole			C26H28Cl2N4O4	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	XMAYWYJOQHXEEK-ANWICMFUSA-N	No	4.3	530.149	0
16760302	Aurothiomalate			C4H4AuNaO4S	C(C(C(=O)[O-])[S-])C(=O)O.[Na+].[Au+]	LTEMOXGFFHXNNS-UHFFFAOYSA-L	Yes	NA	367.939	0
16667679	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-LYVXVMGISA-N	No	0	923.488	0
16760598	Oligomycin			C45H74O11	CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	MNULEGDCPYONBU-CFSAKFKISA-N	No	7.1	790.523	0
16667346	Uridine 5'-diphospo-alpha-D-glucopyranoside			C15H22N2O17P2-2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-JZMIEXBBSA-L	No	-6.5	564.039	-2
16760602	PAMIDRONATE DISODIUM			C3H19NNa2O12P2	C(CN)C(O)(P(=O)(O)[O-])P(=O)(O)[O-].O.O.O.O.O.[Na+].[Na+]	CZYWHNTUXNGDGR-UHFFFAOYSA-L	Yes	NA	369.018	0
16759566	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-ASRMAQMDSA-N	No	2.5	430.236	0
16760534	lactulose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O	JCQLYHFGKNRPGE-KOFANXPFSA-N	No	-4.3	342.116	0
16667682	Ephedrine hydrochloride			C10H16ClNO	CC(C(C1=CC=CC=C1)O)NC.Cl	BALXUFOVQVENIU-LQRGNCEWSA-N	Yes	NA	201.092	0
16667730	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-OGYJZTRFSA-N	No	4.2	811.473	0
16760120	Geniposide			C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-QZTNVZDFSA-N	No	-2.3	388.137	0
16667695	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-XUCDQRGXSA-N	No	5.4	769.44	0
16683012	Solustibosan			C12H36Na3O26Sb2+	C(C(C1C(C(O[Sb](=O)(O1)O[Sb]2(=O)OC(C(C(O2)C(=O)[O-])O)C(CO)O)C(=O)[O-])O)O)O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+]	CUEDNFKBTFCOSV-UZVLBLASSA-L	Yes	NA	908.927	1
16726873	Cefepime HCl			C19H25ClN6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].Cl	MMRINLZOZVAPDZ-LSGRDSQZSA-N	Yes	NA	516.102	0
16760502	herbimycin a			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-NDSMKMDISA-N	No	1.8	574.289	0
16760287	Allopregnanolone			C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-SUZPBREPSA-N	No	4.9	318.256	0
16738693	Ipratropium bromide hydrate	D02212		C20H32BrNO4	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]	KEWHKYJURDBRMN-XFQAGIBXSA-M	Yes	NA	429.151	0
16667713	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-NXYWBGGVSA-N	No	3.6	868.566	0
16759596	TETRODOTOXIN			C11H17N3O8	C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O	CFMYXEVWODSLAX-CKYAAQHSSA-N	No	-5.9	319.102	0
16755631	deoxythymidylate			C10H13N2O8P-2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])[O-])O	GYOZYWVXFNDGLU-XLPZGREQSA-L	No	-3	320.041	-2
16759603	BQ-788			C34H50N5NaO7	CCCCC(C(=O)[O-])NC(=O)C(CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)C(CC(C)(C)C)NC(=O)N3C(CCCC3C)C.[Na+]	QCVIFBRTTLMEOV-FUKQNADPSA-M	Yes	NA	663.361	0
16760538	Lewis-b tetrasaccharide			C26H45NO19	CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)O)CO)O)O)O	OXNGKCPRVRBHPO-UHFFFAOYSA-N	No	-6.9	675.259	0
16667373	UDP-N-acetyl-alpha-D-glucosamine			C17H25N3O17P2-2	CC(=O)NC1C(C(C(OC1OP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	LFTYTUAZOPRMMI-CFRASDGPSA-L	No	-6.5	605.066	-2
16759359	98672-91-4			C21H29N3O4	C1CC2C(C(C1O2)CC=CCCCC(=O)O)CNNC(=O)NC3=CC=CC=C3	RJNDVCNWVBWHLY-BHQIHCQQSA-N	No	0.3	387.216	0
16757547	ProHance			C17H32GdN4O7+3	CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O.[Gd+3]	DPNNNPAKRZOSMO-UHFFFAOYSA-N	Yes	NA	562.151	3
16667748	SPARTEINE SULFATE			C15H28N2O4S	C1CCN2CC3CC(C2C1)CN4C3CCCC4.OS(=O)(=O)O	FCEHFCFHANDXMB-KBAUWVDPSA-N	Yes	NA	332.177	0
16667683	Ergonovine maleate			C23H27N3O6	CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O	YREISLCRUMOYAY-BKQYHRSVSA-N	Yes	NA	441.19	0
16667669	AURANOFIN			C20H34AuO9PS	CCP(CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+]	AUJRCFUBUPVWSZ-XTZHGVARSA-M	Yes	NA	678.133	0
16667733	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-HQDKJBBOSA-N	No	6.9	785.352	0
16704216	gallium arsenate			AsGaO4	O=[As]12O[Ga](O1)O2	CVVXBJCIMKQNLD-UHFFFAOYSA-K	No	NA	207.827	0
16757772	Puromycin dihydrochloride			C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl	MKSVFGKWZLUTTO-UHFFFAOYSA-N	Yes	NA	543.176	0
16760424	Folimycin, Streptomyces sp.			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-VRBSDTKZSA-N	No	6	865.519	0
16667692	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-KYOKIHSVSA-N	Yes	NA	713.264	0
16760141	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-CBYMMZEQSA-N	No	4.3	639.377	0
16760258	Rp-8-Br-cAMPS, Na			C10H10BrN5NaO5PS	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=S)(O1)[O-].[Na+]	SKJLJCVVXRNYGJ-UHFFFAOYSA-M	Yes	NA	444.922	0
16760603	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-WZOBWILJSA-N	Yes	NA	713.264	0
16760503	875756-97-1			C27H31Cl3N6O	CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C.Cl.Cl.Cl	JABNPSKWVNCGMX-UHFFFAOYSA-N	Yes	NA	560.162	0
16760650	Z-IL-CHO			C20H30N2O4	CCC(C)C(C(=O)NC(CC(C)C)C=O)NC(=O)OCC1=CC=CC=C1	WJQLUFQGNVGLKR-NXYGQSRBSA-N	No	3.8	362.221	0
16759149	CL-316243			C20H18ClNNa2O7	CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(C3=CC(=CC=C3)Cl)O.[Na+].[Na+]	FUZBPOHHSBDTJQ-CFOQQKEYSA-L	Yes	NA	465.057	0
16760645	SB 290157 trifluoroacetate salt			C24H29F3N4O6	C1=CC=C(C=C1)C(COCC(=O)NC(CCCN=C(N)N)C(=O)O)C2=CC=CC=C2.C(=O)(C(F)(F)F)O	ZJRMPPVJAQWGEG-FYZYNONXSA-N	Yes	NA	526.204	0
16760440	Fumidil B			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-PSTBDXFJSA-N	No	4	458.23	0
16760066	Australine			C8H15NO4	C1CN2C(C(C(C2C1O)O)O)CO	AIQMLBKBQCVDEY-SRLYZFLGSA-N	No	-1.7	189.1	0
16727411	Obatoclax mesylate	D08954		C21H23N3O4S	CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C.CS(=O)(=O)O	ZVAGBRFUYHSUHA-CFWFSBERSA-N	Yes	NA	413.141	0
16759606	FOSTRIECIN SODIUM	D04262		C19H26NaO9P	CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)[O-])O.[Na+]	XBUIKNRVGYFSHL-IAVQPKKASA-M	Yes	NA	452.121	0
16760043	1177806-11-9			C26H45N3O6S2	CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N	PGOKBMWPBDRDGN-ZXGKGEBGSA-N	No	2.6	559.275	0
16760605	DL-threo-PDMP, Hydrochloride			C23H39ClN2O3	CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O.Cl	HVJHJOYQTSEKPK-UHFFFAOYSA-N	Yes	NA	426.265	0
16667685	Noscapine hydrochloride			C22H24ClNO7	CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.Cl	MFLVZFXCSKVCSH-JAXOOIEVSA-N	Yes	NA	449.124	0
16667697	cafestol			C20H28O3	CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3	DNJVYWXIDISQRD-ZCGYEUDWSA-N	No	3.3	316.204	0
16757841	ANCITABINE HYDROCHLORIDE			C9H12ClN3O4	C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N.Cl	KZOWNALBTMILAP-UHFFFAOYSA-N	Yes	NA	261.052	0
16760646	Z-LLNle-CHO			C26H41N3O5	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	RNPDUXVFGTULLP-ATTQYFOMSA-N	No	4.9	475.305	0
16727447	BRUCEANTIN			C28H36O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O	IRQXZTBHNKVIRL-BGGBRGOYSA-N	No	1.7	548.226	0
16759177	Gavestinel			C18H11Cl2N2NaO3	C1=CC=C(C=C1)NC(=O)C=CC2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)[O-].[Na+]	GRSDSTMFQHAESM-UHDJGPCESA-M	Yes	NA	396.004	0
16760625	Proteasome Inhibitor I			C32H50N4O8	CCC(C)C(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C=O)NC(=O)OCC1=CC=CC=C1	TYFTWYMXUWCOOB-UUPICDKASA-N	No	4.1	618.363	0
16717690	coenzyme B12			C72H100CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	OAJLVMGLJZXSGX-RSVLQMJMSA-L	Yes	NA	1578.658	0
16685684	Dihydroxyaluminum aminoacetate	D02012		C2H10AlNO5	C(C(=O)O[Al])N.O.O.O	DKVCOISVJPVWDH-UHFFFAOYSA-M	Yes	NA	155.037	0
16760706	88519-57-7			C14H18Cl2N2O2S	C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCN)C(=C1)Cl.Cl	QKAALLVQBOLELJ-UHFFFAOYSA-N	Yes	NA	348.047	0
16759597	KT5823			C29H25N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC	QTYMDECKVKSGSM-MXXBPKCLSA-N	No	3.5	495.179	0
16760501	hepoxilin A3			C20H32O4	CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O	SGTUOBURCVMACZ-XNUKPIIXSA-N	No	4.1	336.23	0
16719221	946128-88-7			C21H18FN5O5S	CC1=C(C(=O)OC2=C1C=CC(=C2)OC3=NC=CC=N3)CC4=C(C(=NC=C4)NS(=O)(=O)NC)F	LMMJFBMMJUMSJS-UHFFFAOYSA-N	No	2	471.101	0
16760545	LY 295427			C30H52O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4CC=C)O)C)C	GSFDFZOSYZNZOA-YXSNVHKTSA-N	No	10.4	428.402	0
16698637	NSC20000			C3H6HgN4	C[Hg]N=C(N)NC#N	JVJUWCMBRUMDDQ-UHFFFAOYSA-N	No	NA	300.03	0
16760325	Pumiliotoxin			C50H72O14	CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)CO)O)C)C)(OC6(CC5)C)C	BKMHDYJRAAJTAD-UNMWAESESA-N	No	3.8	896.492	0
16719220	223132-38-5			C27H28Cl2N4O4S	CC1=CC(=CC(=C1N)C)OC2=CC3=C(C=C2)N=C(N3C)COC4=CC=C(C=C4)CC5C(=O)NC(=O)S5.Cl.Cl	WFIOHOJEIMQCEG-UHFFFAOYSA-N	Yes	NA	574.121	0
16666733	Pro-xylane			C8H16O5	CC(CC1C(C(C(CO1)O)O)O)O	KOGFZZYPPGQZFZ-QVAPDBTGSA-N	No	-1.8	192.1	0
16727405	DB-289			C24H24N4O7	CON=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NOC)N)N.C(=CC(=O)O)C(=O)O	SWMNGXODFOCPKQ-BTJKTKAUSA-N	Yes	NA	480.164	0
16759592	GR 79236X			C15H21N5O5	C1CC(C(C1)O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	GYWXTRVEUURNEW-KOALMESCSA-N	No	-0.1	351.154	0
16730264	BPH-652			C16H16K3O7PS	C1=CC=C(C=C1)OC2=CC=CC(=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]	DRADVLDMPYYQDB-UHFFFAOYSA-K	Yes	NA	499.927	0
16654965	Didemethyl Mifepristone			C27H31NO2	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N)C)O	MIPBCIAEOBOEKD-YEEPMTPTSA-N	No	3	401.235	0
68263	530-62-1			C7H6N4O	C1=CN(C=N1)C(=O)N2C=CN=C2	PFKFTWBEEFSNDU-UHFFFAOYSA-N	No	-0.2	162.054	0
92269	3-Aminophenylboronic acid			C6H8BNO2	B(C1=CC(=CC=C1)N)(O)O	JMZFEHDNIAQMNB-UHFFFAOYSA-N	No	NA	137.065	0
2134	Ametantrone			C22H28N4O4	C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCNCCO)NCCNCCO	FFGSXKJJVBXWCY-UHFFFAOYSA-N	No	1.7	412.211	0
2723923	AMMONIUM FORMATE			CH5NO2	C(=O)[O-].[NH4+]	VZTDIZULWFCMLS-UHFFFAOYSA-N	Yes	NA	63.032	0
159489	Sdz-eab-515			C16H18NO5P	C1=CC=C(C=C1)C2=CC(=CC(=C2)CP(=O)(O)O)CC(C(=O)O)N	DSWZLNIYFFMRJD-HNNXBMFYSA-N	No	-1.9	335.092	0
2129	COMPOUND II			C19H24Cl2N2O4S	CN(CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O	BQBSHJUQVIWEFM-UHFFFAOYSA-N	No	3.5	446.083	0
3033151	timiperone	D02035		C22H24FN3OS	C1CN(CCC1N2C3=CC=CC=C3NC2=S)CCCC(=O)C4=CC=C(C=C4)F	YDLQKLWVKKFPII-UHFFFAOYSA-N	No	4.3	397.162	0
16028	Tetrabutylammonium			C16H36N+	CCCC[N+](CCCC)(CCCC)CCCC	DZLFLBLQUQXARW-UHFFFAOYSA-N	No	5.3	242.285	1
2735142	5574-97-0			C16H38NO4P	CCCC[N+](CCCC)(CCCC)CCCC.OP(=O)(O)[O-]	ARRNBPCNZJXHRJ-UHFFFAOYSA-M	Yes	NA	339.254	0
11123355	phenacyl			C8H7O	[CH2]C(=O)C1=CC=CC=C1	XAKBSHICSHRJCL-UHFFFAOYSA-N	No	1.6	119.05	0
6259	2-Bromoacetophenone			C8H7BrO	C1=CC=C(C=C1)C(=O)CBr	LIGACIXOYTUXAW-UHFFFAOYSA-N	No	2.5	197.968	0
60613	Cidofovir		HMDB0014513	C8H14N3O6P	C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O	VWFCHDSQECPREK-LURJTMIESA-N	No	-3.6	279.062	0
107765	Dihydroetorphine			C25H35NO4	CCCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O	BRTSNYPDACNMIP-FAWZKKEFSA-N	No	3.8	413.257	0
26721	Etorphine			C25H33NO4	CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O	CAHCBJPUTCKATP-HBDRVVKHSA-N	No	3.1	411.241	0
94431	n-Heptafluorobutyrylimidazole			C7H3F7N2O	C1=CN(C=N1)C(=O)C(C(C(F)(F)F)(F)F)(F)F	MSYHGYDAVLDKCE-UHFFFAOYSA-N	No	2.4	264.013	0
24978557	pervanadate			H6Na3O10V	OO.OO.OO.[O-][V](=O)([O-])[O-].[Na+].[Na+].[Na+]	PZYFJWVGRGEWGO-UHFFFAOYSA-N	Yes	NA	285.909	0
5941457	st 638			C19H18N2O3S	CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)C=C(C#N)C(=O)N	YKLMGKWXBLSKPK-RIYZIHGNSA-N	No	3.1	354.104	0
168182	Val-trp			C16H21N3O3	CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N	LZDNBBYBDGBADK-KBPBESRZSA-N	No	-1.2	303.158	0
54675777	chlortetracycline	"C06571;D07689"		C22H23ClN2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	DHPRQBPJLMKORJ-XRNKAMNCSA-N	No	-1.3	478.114	0
6560	2-Methyl-1-propanol	C14710	HMDB0006006	C4H10O	CC(C)CO	ZXEKIIBDNHEJCQ-UHFFFAOYSA-N	No	0.8	74.073	0
5732	zolpidem	"C07219;D08690"	HMDB0005023	C19H21N3O	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C	ZAFYATHCZYHLPB-UHFFFAOYSA-N	No	2.5	307.168	0
67504	3H-Imidazo[4,5-b]pyridine			C6H5N3	C1=CC2=C(N=C1)N=CN2	GAMYYCRTACQSBR-UHFFFAOYSA-N	No	0.3	119.048	0
14283	CYCLOHEXANECARBOXAMIDE			C7H13NO	C1CCC(CC1)C(=O)N	PNZXMIKHJXIPEK-UHFFFAOYSA-N	No	1.2	127.1	0
17929084	benzothiazepine			C9H7NS	C1=CC=C2C(=C1)C=CC=NS2	FHGWEHGZBUBQKL-UHFFFAOYSA-N	No	2	161.03	0
260	HYDROBROMIC ACID	C13645		BrH	Br	CPELXLSAUQHCOX-UHFFFAOYSA-N	No	1	79.926	0
4992	pyrilamine	"C11798;D08183"	HMDB0015639	C17H23N3O	CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2	YECBIJXISLIIDS-UHFFFAOYSA-N	No	3.3	285.184	0
104735	4091-50-3			C10H15NO	CNCCC1=CC=C(C=C1)OC	JCMWSVNNSPUNER-UHFFFAOYSA-N	No	1.7	165.115	0
2783	clenbuterol	D07713	HMDB0015477	C12H18Cl2N2O	CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O	STJMRWALKKWQGH-UHFFFAOYSA-N	No	2.2	276.08	0
62857	FLUOXETINE HYDROCHLORIDE	D00823		C17H19ClF3NO	CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl	GIYXAJPCNFJEHY-UHFFFAOYSA-N	Yes	NA	345.111	0
157991	S-Nitroso-N-acetylpenicillamine			C7H12N2O4S	CC(=O)NC(C(=O)O)C(C)(C)SN=O	ZIIQCSMRQKCOCT-RXMQYKEDSA-N	No	-0.3	220.052	0
114924	Tetradecylthioacetic acid			C16H32O2S	CCCCCCCCCCCCCCSCC(=O)O	IPBCWPPBAWQYOO-UHFFFAOYSA-N	No	7.1	288.212	0
5359367	Bismuth	C15471		Bi	[Bi]	JCXGWMGPZLAOME-UHFFFAOYSA-N	No	NA	208.98	0
13135	BISMUTH CITRATE	D08875		C6H5BiO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Bi+3]	ANERHPOLUMFRDC-UHFFFAOYSA-K	Yes	NA	397.984	0
129662722	bismuth nitrilotriacetate			C6H6BiNO6	C1C(=O)O[Bi]2OC(=O)CN1CC(=O)O2	KRIOJKBLLWHKBV-UHFFFAOYSA-K	No	NA	397	0
128440	AD-5075			C22H20N2O5S	CC1=C(N=C(O1)C2=CC=CC=C2)C(COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)O	YVQKIDLSVHRBGZ-UHFFFAOYSA-N	No	3.4	424.109	0
92110	Cycloartenol	C01902		C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	ONQRKEUAIJMULO-YBXTVTTCSA-N	No	9.8	426.386	0
5280880	prostaglandin A2	C05953	HMDB0002752	C20H30O4	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O	MYHXHCUNDDAEOZ-FOSBLDSVSA-N	No	3.6	334.214	0
15908	1892-57-5			C8H17N3	CCN=C=NCCCN(C)C	LMDZBCPBFSXMTL-UHFFFAOYSA-N	No	1.9	155.142	0
7102	4-Aminobiphenyl	C10998	HMDB0013195	C12H11N	C1=CC=C(C=C1)C2=CC=C(C=C2)N	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	No	2.9	169.089	0
24066	zalcitabine	"C07207;D00412"	HMDB0015078	C9H13N3O3	C1CC(OC1CO)N2C=CC(=NC2=O)N	WREGKURFCTUGRC-POYBYMJQSA-N	No	-1.3	211.096	0
26924	Mussolinite			H2Mg3O12Si4	O[Si](=O)[O-].O[Si](=O)[O-].[O-][Si](=O)[O-].[O-][Si](=O)[O-].[Mg+2].[Mg+2].[Mg+2]	KNXVOGGZOFOROK-UHFFFAOYSA-N	Yes	NA	377.817	0
6437083	Lipofectin			C41H77O9P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCO)OC(=O)CCCCCCCC=CCCCCCCCC	HMNZFMSWFCAGGW-XPWSMXQVSA-N	No	13.1	744.531	0
6432591	propynyl			C3H2	[CH2+]C#[C-]	LPUFMQSFYARLPQ-UHFFFAOYSA-N	No	0.9	38.016	0
22027559	propynyl pyrimidine			C7H6N2	CC#CC1=NC=CC=N1	KQRBOLDPRPDVIM-UHFFFAOYSA-N	No	1	118.053	0
9906614	Melengestrol			C23H30O3	CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C	OKHAOBQKCCIRLO-IBVJIVQJSA-N	No	2.5	354.219	0
250948	MELENGESTROL ACETATE	"C14642;D04900"		C25H32O4	CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C	UDKABVSQKJNZBH-DWNQPYOZSA-N	No	3.1	396.23	0
24732	Alfathesin			C44H66O8	CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C.CC(=O)OCC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C	YYPNLXNMXQFMHG-GSEHKNNPSA-N	Yes	NA	722.476	0
1922	8-Phenyltheophylline			C13H12N4O2	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3	PJFMAVHETLRJHJ-UHFFFAOYSA-N	No	2.2	256.096	0
23676152	PENTOBARBITAL SODIUM	"C07423;D00500"		C11H17N2NaO3	CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]	QGMRQYFBGABWDR-UHFFFAOYSA-M	Yes	NA	248.114	0
23950	Ruthenium		HMDB0013668	Ru	[Ru]	KJTLSVCANCCWHF-UHFFFAOYSA-N	No	NA	101.904	0
5773	cephaloridine	"C11754;D01075"		C19H17N3O4S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4	CZTQZXZIADLWOZ-CRAIPNDOSA-N	No	1.9	415.066	0
211207	Phosphoramidate			H2NO3P-2	NP(=O)([O-])[O-]	PTMHPRAIXMAOOB-UHFFFAOYSA-L	No	-2.5	94.977	-2
71818549	CHEMBL2409450			C16H11N3O	CC1=CC=CC(=C1)C(=O)N2C3=CC=CC=C3C(=N2)C#N	KRFSMLDUZFVINX-UHFFFAOYSA-N	No	3.5	261.09	0
31369	CHLOROPRENE	"C19208;C19502"		C4H5Cl	C=CC(=C)Cl	YACLQRRMGMJLJV-UHFFFAOYSA-N	No	2.3	88.008	0
6421	TRICHLOROACETIC ACID	"C11150;D08633"	HMDB0042048	C2HCl3O2	C(=O)(C(Cl)(Cl)Cl)O	YNJBWRMUSHSURL-UHFFFAOYSA-N	No	1.3	161.904	0
14227	Trioctylamine			C24H51N	CCCCCCCCN(CCCCCCCC)CCCCCCCC	XTAZYLNFDRKIHJ-UHFFFAOYSA-N	No	10.5	353.402	0
132933	Zinquin			C19H18N2O5S	CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OCC(=O)O)C=CC(=N3)C	CGNKOBNGEFZRQU-UHFFFAOYSA-N	No	3	386.094	0
522369	Methyldioxy, trichloro-			CCl3O2	C(O[O])(Cl)(Cl)Cl	AMITWKPSRSBCJV-UHFFFAOYSA-N	No	1.5	148.896	0
1201386	2-Mercaptoimidazole			C3H4N2S	C1=CNC(=S)N1	OXFSTTJBVAAALW-UHFFFAOYSA-N	No	-0.3	100.01	0
440994	Galbeta1,3GlcNAc	C06372		C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O	HMQPEDMEOBLSQB-RPHKZZMBSA-N	No	-4.2	383.143	0
23679065	CMP-NeuAc			C20H30N4NaO16P	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)([O-])OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O.[Na+]	VFRHSOGUONIUOR-CTFMUGKASA-M	Yes	NA	636.129	0
16684434	thimerosal	D00864		C9H9HgNaO2S	CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]	RTKIYNMVFMVABJ-UHFFFAOYSA-L	Yes	NA	405.993	0
14794	Senarmontite			O3Sb2	[O-2].[O-2].[O-2].[Sb+3].[Sb+3]	GHPGOEFPKIHBNM-UHFFFAOYSA-N	Yes	NA	291.793	0
8003	PENTANE		HMDB0029603	C5H12	CCCCC	OFBQJSOFQDEBGM-UHFFFAOYSA-N	No	3.4	72.094	0
31260	3-Methyl-1-butanol	C07328	HMDB0006007	C5H12O	CC(C)CCO	PHTQWCKDNZKARW-UHFFFAOYSA-N	No	1.2	88.089	0
3681305	Hydrogen phosphate			HO4P-2	OP(=O)([O-])[O-]	NBIIXXVUZAFLBC-UHFFFAOYSA-L	No	-2.3	95.961	-2
4062	mepivacaine	"C07528;D08181"	HMDB0015096	C15H22N2O	CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C	INWLQCZOYSRPNW-UHFFFAOYSA-N	No	1.9	246.173	0
27661	ISOSORBIDE MONONITRATE	"C07714;D00630"	HMDB0015155	C6H9NO6	C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O	YWXYYJSYQOXTPL-SLPGGIOYSA-N	No	-0.4	191.043	0
99937	Isomannide			C6H10O4	C1C(C2C(O1)C(CO2)O)O	KLDXJTOLSGUMSJ-UHFFFAOYSA-N	No	-1.4	146.058	0
188950	Isomannide dinitrate			C6H8N2O8	C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]	MOYKHGMNXAOIAT-KVTDHHQDSA-N	No	1.3	236.028	0
62989	Isosorbide 2-nitrate			C6H9NO6	C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O	YWXYYJSYQOXTPL-JGWLITMVSA-N	No	-0.4	191.043	0
4506	nitrazepam	"C07487;D00531"	HMDB0015534	C15H11N3O3	C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3	KJONHKAYOJNZEC-UHFFFAOYSA-N	No	2.2	281.08	0
3261	estazolam	"C06981;D00311"	HMDB0015346	C16H11ClN4	C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4	CDCHDCWJMGXXRH-UHFFFAOYSA-N	No	1.7	294.067	0
2441	bromazepam	D01245	HMDB0015511	C14H10BrN3O	C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3	VMIYHDSEFNYJSL-UHFFFAOYSA-N	No	1.7	315.001	0
5556	triazolam	D00387	HMDB0015034	C17H12Cl2N4	CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl	JOFWLTCLBGQGBO-UHFFFAOYSA-N	No	2.4	342.044	0
6025	TRIPHENYLETHYLENE	C14134		C20H16	C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=CC=C3	MKYQPGPNVYRMHI-UHFFFAOYSA-N	No	6.1	256.125	0
3032583	(E)-TAMOXIFEN			C26H29NO	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	NKANXQFJJICGDU-OCEACIFDSA-N	No	7.1	371.225	0
449459	4-Hydroxytamoxifen	"C05011;D06551"	HMDB0060530	C26H29NO2	CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	TXUZVZSFRXZGTL-QPLCGJKRSA-N	No	6.8	387.22	0
3032890	Desmethyltamoxifen		HMDB0144313	C25H27NO	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3	NYDCDZSEEAUOHN-OCOZRVBESA-N	No	6.7	357.209	0
154043	DMP 450			C34H40N4O6S	CS(=O)(=O)O.C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O	RTAMCEYTLJCPQU-XXBGQOOISA-N	Yes	NA	632.267	0
5311304	nalbuphine	"C07251;D08246"	HMDB0014982	C21H27NO4	C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O	NETZHAKZCGBWSS-CEDHKZHLSA-N	No	0.2	357.194	0
92357	3-Chloro-4,4-dimethyl-2-oxazolidinone			C5H8ClNO2	CC1(COC(=O)N1Cl)C	HUPNLWZFGMGNKB-UHFFFAOYSA-N	No	1.1	149.024	0
11	1,2-dichloroethane	C06752	HMDB0029571	C2H4Cl2	C(CCl)Cl	WSLDOOZREJYCGB-UHFFFAOYSA-N	No	1.5	97.969	0
2099	alosetron	D07129	HMDB0015104	C17H18N4O	CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C	JSWZEAMFRNKZNL-UHFFFAOYSA-N	No	1.6	294.148	0
94433	32503-27-8			C16H37NO4S	CCCC[N+](CCCC)(CCCC)CCCC.OS(=O)(=O)[O-]	SHFJWMWCIHQNCP-UHFFFAOYSA-M	Yes	NA	339.244	0
61778	Hydrogen sulfate			HO4S-	OS(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-M	No	-1.5	96.96	-1
3510	granisetron		HMDB0015026	C18H24N4O	CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	MFWNKCLOYSRHCJ-UHFFFAOYSA-N	No	2.8	312.195	0
150844	1-(2-Chloroethyl)aziridine			C4H8ClN	C1CN1CCCl	YZXPJVLVVIQNPF-UHFFFAOYSA-N	No	0.6	105.035	0
123317	Phosphoramide			H6N3OP	NP(=O)(N)N	DMSZORWOGDLWGN-UHFFFAOYSA-N	No	-2.9	95.025	0
9533	Bis(2-chloroethyl)amine	C16552	HMDB0060688	C4H9Cl2N	C(CCl)NCCCl	TXFLGZOGNOOEFZ-UHFFFAOYSA-N	No	1	141.011	0
11115326	31127-80-7			C16H20I3N3O7	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I	BHCBLTRDEYPMFZ-UHFFFAOYSA-N	No	-2.3	746.844	0
14769	Alumina			Al2O3	O=[Al]O[Al]=O	TWNQGVIAIRXVLR-UHFFFAOYSA-N	No	NA	101.948	0
123975	Ethanediperoxoic acid			C2H2O6	C(=O)(C(=O)OO)OO	ADRVRLIZHFZKFE-UHFFFAOYSA-N	No	-0.6	121.985	0
135193	51298-62-5			C7H16ClN5O4	COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N.Cl	QBNXAGZYLSRPJK-JEDNCBNOSA-N	Yes	NA	269.089	0
22471930	a,a-DIMETHYL-4-[4-[4-			C33H40ClNO4	CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)OC.Cl	QMLQZWOEKWZQKE-UHFFFAOYSA-N	Yes	NA	549.265	0
105077	Manning compound			C52H74N14O12S2	COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5	QVQOGNOOAMQKCE-JWHFQEPWSA-N	No	-2.1	1150.505	0
5280443	apigenin	C01477	HMDB0002124	C15H10O5	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O	KZNIFHPLKGYRTM-UHFFFAOYSA-N	No	1.7	270.053	0
3546	N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide			C12H15N5O2S	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N	MZNDNBFMSVMUCX-UHFFFAOYSA-N	No	-0.5	293.095	0
16759174	Ro 10-5824 dihydrochloride			C17H22Cl2N4	CC1=NC=C(C(=N1)N)CN2CCC(=CC2)C3=CC=CC=C3.Cl.Cl	UZHMRJRDYCRKIZ-UHFFFAOYSA-N	Yes	NA	352.122	0
16686135	Gallium 8-hydroxyquinolinate			C27H18GaN3O3	C1=CC2=C(C(=C1)O[Ga](OC3=CC=CC4=C3N=CC=C4)OC5=CC=CC6=C5N=CC=C6)N=CC=C2	KWQNQSDKCINQQP-UHFFFAOYSA-K	No	NA	501.06	0
16760436	FTI-276			C21H27N3O3S2	CSCCC(C(=O)[O-])NC(=O)C1=C(C=C(C=C1)NCC(CS)[NH3+])C2=CC=CC=C2	ZIXDDEATQSBHHL-BEFAXECRSA-N	No	1.2	433.149	0
16683101	Isalon	D02033		C4H9AlN4O5	C1(C(=O)NC(=N1)O[Al])NC(=O)N.O.O	AMZWNNKNOQSBOP-UHFFFAOYSA-M	Yes	NA	220.039	0
16760418	4-Estren-3alpha,17beta-diol			C18H28O2	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34)O	CMXKUJNZWYTFJN-AAVGLBFBSA-N	No	2.7	276.209	0
16722832	TG101209			C26H35N7O2S	CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)N4CCN(CC4)C	JVDOKQYTTYUYDV-UHFFFAOYSA-N	No	4.2	509.257	0
16659285	Ridinilazole			C24H16N6	C1=CC2=C(C=C1C3=CC4=C(C=C3)N=C(N4)C5=CC=NC=C5)NC(=N2)C6=CC=NC=C6	UHQFBTAJFNVZIV-UHFFFAOYSA-N	No	3.9	388.144	0
16667389	Kaurene			C20H32	CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C	ONVABDHFQKWOSV-FBNVHBDNSA-N	No	6.9	272.25	0
16759353	hepoxilin B3	C14810		C20H32O4	CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O	DWNBPRRXEVJMPO-RNGYDEEPSA-N	No	4.3	336.23	0
16759369	ZM323881			C22H18FN3O2	CC1=CC(=C(C=C1O)NC2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F	NVBNDZZLJRYRPD-UHFFFAOYSA-N	No	5	375.138	0
16759153	RS 102895 hydrochloride			C21H22ClF3N2O2	C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F.Cl	KRRISOFSWVKYBF-UHFFFAOYSA-N	Yes	NA	426.132	0
16720764	AMG-706			C22H26N5O5P	CC1(CNC2=C1C=CC(=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4)C.OP(=O)(O)O	UJMNMHXUOCSCFT-UHFFFAOYSA-N	Yes	NA	471.167	0
16667702	Vindoline			C25H32N2O6	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-UDBGNGJRSA-N	No	1.3	456.226	0
16654644	CHEMBL569639			C16H13BrN2O3S	COC1=C(C=C(C=C1)Br)S(=O)(=O)NC2=CC3=CC=CC=C3N=C2	IHNOYALGNIQKKQ-UHFFFAOYSA-N	No	3.4	391.983	0
16666183	MK-0674			C26H27F6N3O2	CC(C)(CC(C(=O)NC1(CC1)C#N)NC(C2=CC=C(C=C2)C3=CC=C(C=C3)C(C(F)F)O)C(F)(F)F)F	YTEORGORWDMMRK-HBMCJLEFSA-N	No	4.9	527.201	0
16667523	67562-76-9			C23H27NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC5=CC=CC=C5	PWLXGNOVURURNQ-PMVMPFDFSA-N	No	5	333.209	0
16735405	614-87-9	D07813		C21H30Br2N4O10S2	C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O	VFDASNWZZRLEAU-UHFFFAOYSA-N	Yes	NA	721.975	0
16759175	Ro 10-5824			C17H20N4	CC1=NC=C(C(=N1)N)CN2CCC(=CC2)C3=CC=CC=C3	KABDATZAOUSYES-UHFFFAOYSA-N	No	2	280.169	0
16685306	502-39-6			C3H6HgN4	C[Hg]N=C(N)NC#N	JVJUWCMBRUMDDQ-UHFFFAOYSA-N	No	NA	300.03	0
17397414	SCHEMBL4112			C21H20N2O4	CN(C1=CC=CC=C1C(=O)NCC2=CC=CO2)C(=O)COC3=CC=CC=C3	SGSZAVKEVSVBPS-UHFFFAOYSA-N	No	2.9	364.142	0
17365617	GNF-Pf-3969			C20H24ClN3O	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)Cl	OCSQLIYKMCOZCT-UHFFFAOYSA-N	No	4.2	357.161	0
17027464	955272-06-7			C19H15ClN4O2	CC1=C2C(=CC(=O)N1CC3=CC=CC=N3)NN(C2=O)C4=CC=CC=C4Cl	DNKYHHFCPXKFIY-UHFFFAOYSA-N	No	2.3	366.088	0
17476977	ZINC14241303			C16H16ClNO2	CC1=CC(=CC=C1)OCCNC(=O)C2=CC=CC=C2Cl	WYHCFSUOFKTAMU-UHFFFAOYSA-N	No	3.9	289.087	0
17058895	5-{[(4-methoxyphenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one			C15H15N3O2	COC1=CC=C(C=C1)CNC2=CC3=C(C=C2)NC(=O)N3	FRHROYPWCDETLF-UHFFFAOYSA-N	No	2	269.116	0
17411282	(E)-3-(4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one			C21H24N2O2	CN1CCN(CC1)C2=CC=C(C=C2)C(=O)C=CC3=CC=C(C=C3)OC	ROOPWAGFXLBNSA-LFYBBSHMSA-N	No	3.6	336.184	0
17480032	Proflavine hemisulfate			C13H17N3O6S	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.O.OS(=O)(=O)O	PREOVGMBSBNROC-UHFFFAOYSA-N	Yes	NA	343.084	0
17388763	9-Fluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione			C21H27FO5	CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O	WAIJIHDWAKJCBX-LKNWQSDSSA-N	No	1.5	378.184	0
17938267	SCHEMBL23054			C12H14O13	C(C(=O)O)C(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)(C(=O)O)O	XETDEOPIDAAQST-UHFFFAOYSA-N	No	-3.2	366.043	0
17748671	Teicoplanin A2-3	C13588		C88H97Cl2N9O33	CCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O	BJNLLBUOHPVGFT-PKMGYIMSSA-N	No	0.5	1877.557	0
17828881	Octanediol			C8H18O2	CCCCCCCC(O)O	QYPUTBKHHRIDGS-UHFFFAOYSA-N	No	2.5	146.131	0
17756782	CHEMBL1560553			C24H27NO5S	CC1=C(C(=C2CCC(OC2=C1C)(C)COC3=CC=C(C=C3)CC4=C(NC(=O)S4)O)C)O	BJWJSFCBOIUATF-UHFFFAOYSA-N	No	5.1	441.161	0
17818170	9H-Purine-9-ol			C5H4N4O	C1=C2C(=NC=N1)N(C=N2)O	VHJRRKBEQDXLHP-UHFFFAOYSA-N	No	0.1	136.039	0
17944990	1-Methyl-1,2-dihydropyridine-3-carboxamide			C7H10N2O	CN1CC(=CC=C1)C(=O)N	CRJFOPZHQMBHNQ-UHFFFAOYSA-N	No	-0.1	138.079	0
17868888	SCHEMBL14940			C4H6O4S2	C(C(=O)O)C(C(=O)O)(S)S	QOKYAILCOIEKMY-UHFFFAOYSA-N	No	-0.2	181.971	0
17769302	acetoxycarboxylic acid			C3H4O4	CC(=O)OC(=O)O	HQCVEGNPQFRFPC-UHFFFAOYSA-N	No	0	104.011	0
17753754	SCHEMBL5101			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-WIFJXVANSA-N	No	4.2	811.473	0
17980233	orcinol sulfate			C7H8O5S	CC1=CC(=CC(=C1)OS(=O)(=O)O)O	TWZUZWZDVSBWBU-UHFFFAOYSA-N	No	1	204.009	0
17977369	glycerol oxide			C3H8O4	C(C(COO)O)O	XSLBWJPPWWFTQY-UHFFFAOYSA-N	No	-1.7	108.042	0
17837974	triethylbenzylamine			C13H21N	CCC1=CC=CC=C1C(CC)(CC)N	IOGVFZXOZMERSG-UHFFFAOYSA-N	No	3.2	191.167	0
17756789	CHEMBL1456124			C14H13N5O5S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O	ARLUIXDNJOUYAM-MOOVTKCVSA-N	No	0.3	395.036	0
17756939	NCGC00160407-01			C13H10ClN3O4S2	CN1C(C(=O)C2=C(S1(=O)=O)C=C(S2)Cl)C(=O)NC3=CC=CC=N3	QOFQTBTZCJVITI-UHFFFAOYSA-N	No	2	370.98	0
17754438	PF-04217903			C19H16N8O	C1=CC2=C(C=CC(=C2)CN3C4=NC(=CN=C4N=N3)C5=CN(N=C5)CCO)N=C1	PDMUGYOXRHVNMO-UHFFFAOYSA-N	No	0.7	372.145	0
17810664	p-chlorophenylboric acid			C6H6BClO3	B(O)(O)OC1=CC=C(C=C1)Cl	CFPFMAGBHTVLCZ-UHFFFAOYSA-N	No	NA	172.01	0
17884101	SCHEMBL1029702			C25H16O9	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC=CC(=C5C(=O)O3)C(=O)O	BQVDNPVTTNLJPL-UHFFFAOYSA-N	No	3.2	460.079	0
17840933	7325-68-0			C2H7NO3	C(C(O)(O)O)N	HKLYDUXIXBVZOQ-UHFFFAOYSA-N	No	-2.7	93.043	0
17903818	SCHEMBL15285417			C14H21NO3S	CC(C)CC1=CC=C(C=C1)C(C)C(=O)CS(=O)(=O)N	LMDQQOHYLAGDJG-UHFFFAOYSA-N	No	2.4	283.124	0
17975083	SCHEMBL574512			C2HCl3O2	C(C(=O)OCl)(Cl)Cl	RFPIUBFXFHGWGC-UHFFFAOYSA-N	No	2.2	161.904	0
17786986	SCHEMBL9706234			C32H62O6	CCCCCCCCCCCCOCC(COC(=O)CCCC(=O)O)OCCCCCCCCCCCC	MZINGQLZLLQKEF-UHFFFAOYSA-N	No	10.8	542.455	0
17774108	SCHEMBL3123034			C13H11N4+	C1=CC=C(C=C1)C2=NN[N+](=N2)C3=CC=CC=C3	OJPYZWGULWNRSE-UHFFFAOYSA-O	No	4.1	223.098	1
17944987	SCHEMBL134283			C7H9ClN2O	CN1CC(=C(C=C1)Cl)C(=O)N	ISTCJLKWJCFQCG-UHFFFAOYSA-N	No	0.2	172.04	0
17756659	CHEMBL272603			C21H31N3S2	C1CCC(CC1)N2CCN(CC2)CCCCN3C4=CC=CC=C4SC3=S	FJGOTAJCEJCFEV-UHFFFAOYSA-N	No	4.8	389.196	0
17908785	SCHEMBL3734952			C11H13F3N2	C1CN(CCN1C2=CC=CC=C2)C(F)(F)F	REARIAGUFTUEKI-UHFFFAOYSA-N	No	3.1	230.103	0
17992920	FLUOROMETHANOL			CH3FO	C(O)F	RLWXXXHAQBWSPA-UHFFFAOYSA-N	No	0	50.017	0
17871083	SCHEMBL78109			C11H15NO2	CC(C)C1=CC=CC=C1N(C)C(=O)O	IOCWKDZSQPNEGI-UHFFFAOYSA-N	No	2.5	193.11	0
17755832	CHEMBL243283			C21H21FO2S	CC1=C(OC2=CC=CC=C2C1=O)SCC3=CC=C(C=C3)CCCCF	FSZGSKABPZYZBS-UHFFFAOYSA-N	No	5.5	356.125	0
17938604	SCHEMBL5226075			C9H13NO	C1=CC=C(C=C1)CCNCO	WPUWGGBIIUSPJX-UHFFFAOYSA-N	No	1.2	151.1	0
17809582	SCHEMBL3455400			C11H11BrN2S	C1C(N=C2N1C(CS2)Br)C3=CC=CC=C3	YHJXJQZGYZHJSF-UHFFFAOYSA-N	No	2.7	281.983	0
17801134	SCHEMBL3900282			C9H12FNO2S	C1=CC(=CC=C1CCN)CS(=O)(=O)F	QREROUNCQMQJQP-UHFFFAOYSA-N	No	1	217.057	0
17990296	SCHEMBL653302			C9H12O9	CC(C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)O	BMTPDMXVHBEQKI-UHFFFAOYSA-N	No	-1.7	264.048	0
17803474	3-chloro-2-methoxybenzoic acid chloride			C8H6Cl2O2	COC1=C(C=CC=C1Cl)C(=O)Cl	NMJDWNDGFCTDNP-UHFFFAOYSA-N	No	3	203.974	0
17913427	SCHEMBL9499251			C9H6N2O4	C1=CC=C2C(=C1)C(=CC(=O)N2O)[N+](=O)[O-]	ATYPSTGKIBICJN-UHFFFAOYSA-N	No	0.6	206.033	0
17757207	CHEMBL1884362			C22H27N3O	CN(C)C1CCN(C1)CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C#N	FXIPXWLVYIHFEP-UHFFFAOYSA-N	No	3.9	349.215	0
17852230	SCHEMBL20389			C10H16N2O4	CC(=O)C(C(=O)C)(C(C(=O)C)(C(=O)C)N)N	FRPJTGXMTIIFIT-UHFFFAOYSA-N	No	-2.6	228.111	0
17753750	SCHEMBL49265			C38H69NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O	AGOYDEPGAOXOCK-NEFHOYQBSA-N	No	3.2	747.477	0
17876128	NA			C10H20O10	C(C(C(C(C(C1C(C(C(C(O1)O)O)O)O)O)O)O)O)O	GFZAAVRPJUGYBN-UHFFFAOYSA-N	No	-5.1	300.106	0
17524003	ZINC10994704			C19H16ClNO2	C1=CC=C2C=C(C=CC2=C1)OCCNC(=O)C3=CC=CC=C3Cl	BNMMRGLQXILDEE-UHFFFAOYSA-N	No	4.7	325.087	0
17986565	dihydroquinazolinamine			C8H9N3	C1=CC=C2C(=C1)C=NC(N2)N	GUKOXKSKUXNFMV-UHFFFAOYSA-N	No	0.3	147.08	0
17843680	CHEMBL343290			C22H27NO3	CCCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O	RJZBLYAGUIFGMM-UHFFFAOYSA-N	No	4.1	353.199	0
17905336	SCHEMBL350570			C3H7N3O2	CC(=O)ON=C(N)N	HRKLTCXWTZNGPE-UHFFFAOYSA-N	No	-1.1	117.054	0
17871517	1,2,5,6-tetrahydropyrimidine			C4H8N2	C1CNCN=C1	OHFXUPDPPRJZES-UHFFFAOYSA-N	No	-1	84.069	0
17826744	1,1-Diphenylethane-1,2-diamine			C14H16N2	C1=CC=C(C=C1)C(CN)(C2=CC=CC=C2)N	BOJZPUPAXYETRK-UHFFFAOYSA-N	No	1.4	212.131	0
17792395	SCHEMBL14209908			C21H42N2O	CCCCCCCCCN(CC(C)(C)C)C(=O)NC1CCCCC1	NANUNAVQWQJHFO-UHFFFAOYSA-N	No	7	338.33	0
17761806	dimethylphthalic acid			C10H10O4	CC1=C(C(=C(C=C1)C(=O)O)C(=O)O)C	SDAMTPCXBPNEQC-UHFFFAOYSA-N	No	1.7	194.058	0
17754772	(R)-ruxolitinib			C17H18N6	C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3	HFNKQEVNSGCOJV-UHFFFAOYSA-N	No	2.1	306.159	0
17962848	Dichloraminophenol			C6H5Cl2NO	C1=CC=C(C(=C1)N(Cl)Cl)O	RVLLLUICHWZCLT-UHFFFAOYSA-N	No	2.5	176.975	0
17850626	SCHEMBL1533267			C17H21NO5	COC(=O)C1C2CCC(N2CO)CC1OC(=O)C3=CC=CC=C3	GPGYLOGBHBXNIH-UHFFFAOYSA-N	No	1.7	319.142	0
17885866	SCHEMBL7530757			C5H13NO	CC(C)CNOC	CIQHUJSCXYQFTE-UHFFFAOYSA-N	No	1.2	103.1	0
17815314	dihydroxyphenoxazine			C12H9NO3	C1=CC=C2C(=C1)NC3=C(O2)C=CC(=C3O)O	RUQNSBQXHWBLTG-UHFFFAOYSA-N	No	2.4	215.058	0
17839558	SCHEMBL7598357			C21H44O3	CC(C)CCCCCCCCCCCCCCCOC(CO)CO	VUWUAFDZNGJTSU-UHFFFAOYSA-N	No	7.3	344.329	0
17501911	ZINC10994869			C19H17NO3	C1=CC=C2C=C(C=CC2=C1)OCCNC(=O)C3=CC=CC=C3O	YYSQLDUBIBJEGX-UHFFFAOYSA-N	No	4.3	307.121	0
17925794	5,6-dihydro-1h-pyrazolo[3,4-c]pyridin-7(4h)-one			C6H7N3O	C1CNC(=O)C2=C1C=NN2	XZMVYWXGZUMIFK-UHFFFAOYSA-N	No	-0.1	137.059	0
17885937	SCHEMBL587354			C12H26O	CCC(C)(C)COCC(C)(C)CC	MUQXBFBUMDUTSH-UHFFFAOYSA-N	No	4.2	186.198	0
17941861	SCHEMBL6377132			C27H30N2O4	CC(C)(CC1=CC2=CC=CC=C2C=C1)NCC(COC3=C(C=C(C=C3)CCC(=O)O)C#N)O	BKMZXLKUUMOTKA-UHFFFAOYSA-N	No	1.9	446.221	0
17856473	SCHEMBL894918			C5H7FN2	C1C(CNC1C#N)F	HHFUFGKACHWIAV-UHFFFAOYSA-N	No	0.2	114.059	0
17756787	CHEMBL1396606			C13H16N2O2	CCCCC1=C(N(NC1=O)C2=CC=CC=C2)O	WAHZTCMIILIOTL-UHFFFAOYSA-N	No	3.2	232.121	0
17542052	AKOS000998578			C17H15ClN2O	C1CC1N2C(NC3=CC=CC=C3C2=O)C4=CC=C(C=C4)Cl	NJJUFBHLLXLIPG-UHFFFAOYSA-N	No	3.9	298.087	0
17872097	1-Chloro-4-phenylpiperazine			C10H13ClN2	C1CN(CCN1C2=CC=CC=C2)Cl	OEMOFTMCYKKDTB-UHFFFAOYSA-N	No	1.9	196.077	0
17749240	veratrine			C32H49NO9	CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C	DBUCFOVFALNEOO-KGJVQZMGSA-N	No	0.6	591.341	0
17751047	veratridine			C36H51NO11	CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O	FVECELJHCSPHKY-XHAQNIINSA-N	No	1	673.346	0
17902988	Ammonium tetraformate			C4H8NO8-3	C(=O)[O-].C(=O)[O-].C(=O)[O-].C(=O)[O-].[NH4+]	FVIBNHDGNPGXDN-UHFFFAOYSA-K	Yes	NA	198.025	-3
17747013	cacospongionolide B			C25H36O4	CC1CCC2(C(C1(C)CCC3=CCC(OC3)C4=CC(=O)OC4O)CCCC2=C)C	CVAZWHZRZNYCOV-DRCQBYJMSA-N	No	4.7	400.261	0
17751009	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-RLAVLKHASA-N	No	-0.4	424.137	0
17756771	ICI 182,780		HMDB0015082	C32H47F5O3S	CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F	VWUXBMIQPBEWFH-LQKBAPIOSA-N	No	9.2	606.317	0
17756793	CHEMBL1377926			C9H12N2O5	C1=CN(C(=O)N=C1)C2C(C(C(O2)CO)O)O	RPQZTTQVRYEKCR-SNYGBICDSA-N	No	-1.5	228.075	0
17751024	maltotriose			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-WSMPKMPVSA-N	No	-6.9	504.169	0
17572266	granisetron			C18H24N4O	CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	MFWNKCLOYSRHCJ-KBPBESRZSA-N	No	2.8	312.195	0
17756744	epi-Progoitrin			C11H18NO10S2-	C=CC(CC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O)O	MYHSVHWQEVDFQT-QSKOKFRPSA-M	No	-2	388.037	-1
17977687	Phenyltrimethylammonium tribromide			C27H42Br3N3	C[N+](C)(C)C1=CC=CC=C1.C[N+](C)(C)C1=CC=CC=C1.C[N+](C)(C)C1=CC=CC=C1.[Br-].[Br-].[Br-]	KNRQKQMCUXJVDY-UHFFFAOYSA-K	Yes	NA	647.091	0
17904025	42219-60-3			C23H32O4S	CC12CCC(=O)C=C1C(C(C3C2CCC4(C3CCC45CCC(=O)O5)C)SC)O	NWLBSWATTSRBOV-UHFFFAOYSA-N	No	2	404.202	0
17751004	DIHYDROOUABAIN			C29H46O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O	ZTFGOPUOTATSAL-BQVXSABKSA-N	No	-1.2	586.299	0
17750985	631-69-6			C30H48O3	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	NBGQZFQREPIKMG-SKPJQDMCSA-N	No	8.3	456.36	0
17754356	XDE-105			C83H132N2O20	CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C.CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C	JFLRKDZMHNBDQS-SGSTVUCESA-N	Yes	NA	1476.937	0
17760080	37552-33-3			C44H61N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)O	SXYIOPJBWYQZRQ-NEZWOSTMSA-N	No	-5.8	1027.4	0
17973666	AKBA			C32H48O5	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C	HMMGKOVEOFBCAU-UHFFFAOYSA-N	No	7.2	512.35	0
17750993	Cucurbitacin D			C30H44O7	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C	SRPHMISUTWFFKJ-NDIGCUPJSA-N	No	2.1	516.309	0
17750970	Pinoresinol			C20H22O6	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O	HGXBRUKMWQGOIE-USWSZDBUSA-N	No	2.3	358.142	0
17751014	alpha-Hederin			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-YDKHBPDQSA-N	No	3.6	750.455	0
17755150	UNII-MD92F5Z441			C24H27N3O2	CN1CCN(CC1)C(=O)CC2C3=CC4=C(CCC4)C=C3C(=O)N2C5=CC=CC=C5	MBGOHVUPIPFVMM-JOCHJYFZSA-N	No	2.6	389.21	0
17750942	2-amino-2-methylbutanoic acid hydrochloride			C5H12ClNO2	CCC(C)(C(=O)O)N.Cl	CYBOBNODYVJFNM-UHFFFAOYSA-N	Yes	NA	153.056	0
17750997	CYMARIN			C30H44O9	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O	XQCGNURMLWFQJR-MNQNIPRDSA-N	No	0.8	548.299	0
17757228	SM-19712			C18H13ClN5NaO3S	CC1=NN(C(=C1C#N)NC(=O)[N-]S(=O)(=O)C2=CC=C(C=C2)Cl)C3=CC=CC=C3.[Na+]	FBSZSOXTWRKLKD-UHFFFAOYSA-M	Yes	NA	437.033	0
17751010	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-WYBIKOHLSA-N	No	-1.4	440.132	0
17750995	Cycloartenol			C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	ONQRKEUAIJMULO-LIIHPMGPSA-N	No	9.8	426.386	0
17750180	653584-65-7			C6H8ClN3O	C1=CC(=C(N=C1)N)C=NO.Cl	DGNBEVBYMQDDDO-JOKMOOFLSA-N	Yes	NA	173.036	0
17750987	ALPHA-CEDRENE			C15H24	CC1CCC2C13CC=C(C(C3)C2(C)C)C	IRAQOCYXUMOFCW-JISICJPESA-N	No	4.6	204.188	0
17750979	Agnuside			C22H26O11	C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O	GLACGTLACKLUJX-PPYGTHKISA-N	No	-1.1	466.148	0
17846154	triaminotriethylamine			C6H18N4	CCN(CC)CC(N)(N)N	OFLNEVYCAMVQJS-UHFFFAOYSA-N	No	-1.7	146.153	0
17757766	RO5068760			C28H27FIN3O6	CC(C1=CC=CC=C1)C(C(=O)NC2=C(C=C(C=C2)I)F)N3C(=O)C(NC3=O)C4=CC=C(C=C4)OCC(CO)O	MEPDJWRMAAUPBM-VGUPLNMOSA-N	No	3.5	647.093	0
18373617	13138-67-5			C7H8O2	C1=CC=C(C=C1)OCO	DHFYLDMPSGAGTP-UHFFFAOYSA-N	No	1.6	124.052	0
18402047	cadaveral			C6H14N2O	C(CCN)CC(C=O)N	YUZOKOFJOOANSW-UHFFFAOYSA-N	No	-1	130.111	0
18435769	3-Piperidinamine,N-[(2-methoxyphenyl)methyl]-2-phenyl-, (2S,3S)-			C19H24N2O	COC1=CC=CC=C1CNC2CCCNC2C3=CC=CC=C3	DTQNEFOKTXXQKV-UHFFFAOYSA-N	No	2.9	296.189	0
18411340	SCHEMBL2127554			C10H23NO6P+	CC(=O)OCC(CO)O.C[N+](C)(C)CCOP=O	ZWWWFHVIOFQRJW-UHFFFAOYSA-N	Yes	NA	284.126	1
18188370	SCHEMBL209859			C12H15F5O3Si	CO[Si](CCCC1=C(C(=C(C(=C1F)F)F)F)F)(OC)OC	ATBYFXZUTXZYMA-UHFFFAOYSA-N	No	NA	330.071	0
18328535	SCHEMBL1703820			C22H12Cl2O6	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)O)C5=C(C(=C(C=C5)Cl)Cl)C(=O)O3	PFIWQJADUIMMPJ-UHFFFAOYSA-N	No	4.8	442.001	0
18379476	1H-Imidazole, nitro-			C3H3N3O2	C1=CN(C=N1)[N+](=O)[O-]	KUNMIWQQOPACSS-UHFFFAOYSA-N	No	0.3	113.023	0
18006427	SCHEMBL134043			C6H5ClO4	C1=C(C(=C(C(=C1Cl)O)O)O)O	FCUSHBQVKJTCNF-UHFFFAOYSA-N	No	1.3	175.988	0
18448906	Sulforhodanin			C3H3NO4S3	C1C(=O)N(C(=S)S1)S(=O)(=O)O	KFQOIIOEXZGRKT-UHFFFAOYSA-N	No	0.5	212.922	0
18004344	SCHEMBL186952			C20H38O7S	CCCCC(CC)CC(C(=O)O)C(CC(CC)CCCC)(C(=O)O)S(=O)(=O)O	BBPTWJNMNWHGEE-UHFFFAOYSA-N	No	5.8	422.234	0
18412789	SCHEMBL93863			C28H40N2O5	CC(C)(C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC)OC	CQXGCEUXNGCJOM-UHFFFAOYSA-N	No	2.9	484.294	0
18473259	SCHEMBL7740090			C14H21NO4	CCOC(=O)C1=C(C(C(N=C1C(=O)OCC)C)C)C	WARQKINUIYNWHO-UHFFFAOYSA-N	No	1.9	267.147	0
18392045	SCHEMBL148583			C6H9NO6	C(CC(=O)O)C(C(=O)O)NC(=O)O	YMBIICKZNSTXJA-VKHMYHEASA-N	No	-1.7	191.043	0
18408287	SCHEMBL329597			C12H18N2O	CCNCC(=O)N(C)C1=CC=C(C=C1)C	GROLWHFHMUXXTJ-UHFFFAOYSA-N	No	1.6	206.142	0
18401409	SCHEMBL9953295			C6H12NO4+	C[N+](C)(C)C(C(=O)O)C(=O)O	HOIRMAWZWKHFLN-UHFFFAOYSA-O	No	-0.3	162.077	1
18380309	2-benzyl-aminoethanol			C9H13NO	C1=CC=C(C=C1)CCC(N)O	YNEUKTPESKGPNQ-UHFFFAOYSA-N	No	1.1	151.1	0
18346235	SCHEMBL10014472			C24H40O4	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	KXGVEGMKQFWNSR-MQKXJRQYSA-N	No	4.9	392.293	0
18435579	26957-44-8			C5H13NO3	C(CO)C(CO)(CO)N	LFIBNALISOGBFM-UHFFFAOYSA-N	No	-2.5	135.09	0
18451662	SCHEMBL23781			C27H44O6	CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O	UPEZCKBFRMILAV-PMXHCISBSA-N	No	1.7	464.314	0
18466245	478796-10-0			CH2O5S	C(=O)(O)S(=O)(=O)O	DIORMHZUUKOISG-UHFFFAOYSA-N	No	-1	125.962	0
18175976	SCHEMBL3797399			C28H24N2	CN1C2=CC=CCC2=C(C3=CC=CC=C31)C4=C5CC=CC=C5N(C6=CC=CC=C64)C	VTMKASDCHBQQIY-UHFFFAOYSA-N	No	5.4	388.194	0
18477728	159351-69-6			C53H83NO14	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC	HKVAMNSJSFKALM-CPXURSODSA-N	No	5.9	957.581	0
18471383	Naphthylamintrisulfosaure			C10H9NO9S3	C1=CC=C2C(=C1)C(=C(C(=C2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N	RROGZKOUUYGSDS-UHFFFAOYSA-N	No	-0.7	382.944	0
18398273	7-hydroxy-2-oxindole-3-acetic acid			C10H9NO4	C1=CC2=C(C(=C1)O)NC(=O)C2CC(=O)O	RBODBEHKWJZUBG-UHFFFAOYSA-N	No	-0.1	207.053	0
18397614	SCHEMBL4422554			C22H35IO2	CC(CCCCCCCCCCCCC1=CC=C(C=C1)I)CC(=O)O	NPCIWINHUDIWAV-LJQANCHMSA-N	No	9.1	458.168	0
18358421	formylmethylhydrazine			C2H6N2O	C(C=O)NN	WTSXTLXGIWVWDO-UHFFFAOYSA-N	No	-1.4	74.048	0
18466552	SCHEMBL925093			C20H24O9	CC(C)(C1COC2=C1C=C3C=CC(=O)OC3=C2)OC4C(C(C(C(O4)CO)O)O)O	VZHKHKSASHTEAE-UHFFFAOYSA-N	No	0	408.142	0
18360074	tetrazolylbenzamide			C8H7N5O	C1=CC=C(C(=C1)C2=NNN=N2)C(=O)N	JSDCGQYIKUYIKP-UHFFFAOYSA-N	No	0	189.065	0
18414768	NA			C18H34N2O8+2	C[N+](C)(C)CC(CC(=O)O)OC(=O)CCC(=O)OC(CC(=O)O)C[N+](C)(C)C	SKQMHYURXIRQQS-UHFFFAOYSA-P	No	-0.9	406.232	2
18183689	SCHEMBL15308			C5H8O6	CC(COC(=O)O)OC(=O)O	ZEBXBLIKXVICMJ-UHFFFAOYSA-N	No	0.6	164.032	0
18003851	N-methyliminodi-2-ethanol			C5H13NO2	CC(N(C)C(C)O)O	RRZFQBQALHAXAK-UHFFFAOYSA-N	No	0	119.095	0
18381533	SCHEMBL7656080			C23H32ClN3O	C1CN(CC1N)CC2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4	MKTUWOIQICPRGK-UHFFFAOYSA-N	No	3.8	401.223	0
18413817	159724-49-9			C8H10N2O	CC(=O)C1=C(C(=CC=C1)N)N	ZYDILTJZICMURJ-UHFFFAOYSA-N	No	0.9	150.079	0
18364615	SCHEMBL3071716			C12H14O13	C(C(C(C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)O)C(=O)O)C(=O)O	XIOHVNOSJIIXRK-UHFFFAOYSA-N	No	-3	366.043	0
18437156	NA			C12H17N3O2	C1CC(N(C1)C(=O)C2C3CC(N2)C(C3)O)C#N	FVTNKOGXEQXHHE-UHFFFAOYSA-N	No	-0.4	235.132	0
18372421	SCHEMBL209600			C23H27FN4O3	CC1=C(C(=O)N2CCCCC2=N1)C(CN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)O	NJHZWOWVZUUJOM-UHFFFAOYSA-N	No	2.2	426.207	0
18458326	SCHEMBL30196			C12H20O7	CCC(CC)(C(=O)O)C(CC(=O)O)(C(=O)O)OCC	DYPZOMGXSGKWPS-UHFFFAOYSA-N	No	0.5	276.121	0
18328474	SCHEMBL128792			CH2O5S	C(=O)OS(=O)(=O)O	OFNIMGKBLSKHNI-UHFFFAOYSA-N	No	-0.8	125.962	0
18392552	NA			C18H28	CC12CCCC1C3CCC4CC=CCC4C3CC2	PYCWBAXKYULXIH-MHJRRCNVSA-N	No	6.4	244.219	0
18183743	iminodi-2-ethanol			C4H11NO2	CC(NC(C)O)O	TVQPFKYZTLIICE-UHFFFAOYSA-N	No	-0.5	105.079	0
18466598	SCHEMBL885192			C21H32O3	CC(=O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	UEWNVBNIVGLQPG-UHFFFAOYSA-N	No	3.1	332.235	0
18232080	Tyr-Met-Lys			C20H32N4O5S	CSCCC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N	NKMFRGPKTIEXSK-UHFFFAOYSA-N	No	-2.4	440.209	0
18293306	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-PXVOFZQNSA-N	No	5.6	1029.602	0
18424770	SCHEMBL2777060			C36H43NO6	C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)OC(=O)C3=C(C=CC4=CC=CC=C43)O	NGXJAMCNYOJFIP-UHFFFAOYSA-N	No	7.6	585.309	0
18461182	SCHEMBL417978			C15H22N2O	CC1=CC=C(C=C1)N(C)C(=O)C2CCCCN2C	DHLRKBDKLYXQSE-UHFFFAOYSA-N	No	2.6	246.173	0
18390944	SCHEMBL2491033			C16H26N2O13	C(CN(CC(=O)O)CC(=O)OC(C=O)C(C(C(CO)O)O)O)N(CC(=O)O)CC(=O)O	BAJBIEKJUUXPAY-GYHMKYFYSA-N	No	-8.5	454.143	0
18396870	SCHEMBL5108263			C20H23NO4	CC(=O)C1(C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C)O	YNOZGOFZPAFTSR-VCCNMJPESA-N	No	0.9	341.163	0
18365729	SCHEMBL1531968			C10H10F8O	C=CCC(C(F)(F)F)(OC(CC=C)(C(F)(F)F)F)F	HANXVSJINTUDJM-UHFFFAOYSA-N	No	5.2	298.06	0
18398737	SCHEMBL1242432			C21H32O3	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)O)O)C)C	LVUDOSYBZVWUDY-UHFFFAOYSA-N	No	3.2	332.235	0
18006160	3,4-Bis(trifluoromethyl)-1H-pyrazole			C5H2F6N2	C1=NNC(=C1C(F)(F)F)C(F)(F)F	OERNNUCUUZXPBL-UHFFFAOYSA-N	No	2	204.012	0
18468386	SCHEMBL5997913			C19H22N2O5	CC(CC(CO)NC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)NO	BLBHPKKKTVUSPA-UHFFFAOYSA-N	No	1.8	358.153	0
18185437	SCHEMBL26361			C10H16N2O8	C(C(=O)O)C(CC(=O)O)(C(CC(=O)O)(CC(=O)O)N)N	AMPNNTLXPJCDJF-UHFFFAOYSA-N	No	-8.5	292.091	0
18409435	SCHEMBL1358533			C4H3F7	C(C(C(C(F)F)(F)F)(F)F)F	WCDWBOCUEKPGFI-UHFFFAOYSA-N	No	2.8	184.012	0
18427030	SCHEMBL4078490			C12H14O5	CC(CCOC(=O)C1=CC=CC=C1C(=O)O)O	CTDCWBUTXCPHAM-UHFFFAOYSA-N	No	1.2	238.084	0
18430359	SCHEMBL1931226			C36H74O	CCCCCCCCCCCCCCCCC(C)OC(C)CCCCCCCCCCCCCCCC	AINHHRKKBHMHSN-UHFFFAOYSA-N	No	17.5	522.574	0
18376592	Formamide, N-1H-imidazol-2-yl-			C4H5N3O	C1=CN=C(N1)NC=O	SMXZQOMVCREYNY-UHFFFAOYSA-N	No	-0.4	111.043	0
18319962	AKOS006358020			C3H6N2O	C(C#N)NCO	WJJCTUWCBVALJJ-UHFFFAOYSA-N	No	-1	86.048	0
18359658	SCHEMBL10506015			C12H10F18NO3S+	CC[N+](CCO)(F)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	MCZBOYKCOKSFDP-UHFFFAOYSA-N	No	6	590.009	1
18004026	ZOLPIDEM TARTRATE			C23H27N3O7	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.C(C(C(=O)O)O)(C(=O)O)O	NYVVVBWEVRSKIU-UHFFFAOYSA-N	Yes	NA	457.185	0
18346297	methanandamide			C23H39NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO	SQKRUBZPTNJQEM-YUQOLXQZSA-N	No	5.8	361.298	0
18469535	oleandomycin phosphate			C35H64NO16P	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C.OP(=O)(O)O	RLPCJGKQKFMBEI-UHFFFAOYSA-N	Yes	NA	785.396	0
18346237	HYODEOXYCHOLIC ACID			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-YBEUAXLJSA-N	No	4.9	392.293	0
18177375	RECAINAM TOSYLATE	D05709		C22H33N3O4S	CC1=CC=C(C=C1)S(=O)(=O)O.CC1=C(C(=CC=C1)C)NC(=O)NCCCNC(C)C	RJWVPIGRUWQLIB-UHFFFAOYSA-N	Yes	NA	435.219	0
18185656	RU 58668			C34H43F5O5S	CC12CC(C3C(C1CCC2O)CCC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OCCCCCS(=O)(=O)CCCC(C(F)(F)F)(F)F	SDCUWFRXMLQNCS-UHFFFAOYSA-N	No	8	658.275	0
18348146	Desbutyllumefantrine			C26H24Cl3NO	CCCCNCC(C1=C2C3=C(C=C(C=C3)Cl)C(=CC4=CC=C(C=C4)Cl)C2=CC(=C1)Cl)O	YLBUTQNEBVPTES-SRZZPIQSSA-N	No	7	471.092	0
18356972	indole propionate			C11H13NO2	CCC(=O)O.C1=CC=C2C(=C1)C=CN2	PWFLRAMXDKDXRH-UHFFFAOYSA-N	Yes	NA	191.095	0
18221024	Gly-his-arg			C14H24N8O4	C1=C(NC=N1)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CN	TVDHVLGFJSHPAX-UHFFFAOYSA-N	No	-5.3	368.192	0
18413820	3'-Methoxypuerarin			C22H22O10	COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	HQQUZVFMUSCUJS-UHFFFAOYSA-N	No	0	446.121	0
18406186	Carindapen			C17H18N2NaO6S+	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O)C.[Na+]	CNLSIVKXSBRGQP-UHFFFAOYSA-N	Yes	NA	401.078	1
18415183	12371-27-6			Cm2O3-6	[O-2].[O-2].[O-2].[Cm].[Cm]	NZJXGMKAUPJTGP-UHFFFAOYSA-N	Yes	NA	542.125	-6
18224473	Thr-ser-lys			C13H26N4O6	CC(C(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O)N)O	IQPWNQRRAJHOKV-UHFFFAOYSA-N	No	-5.8	334.185	0
18729306	SCHEMBL468825			C11H21NO7	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C)O)O	GSXAFFVIBNTPTQ-FHMMKVKMSA-N	No	-2.7	279.132	0
18626685	SCHEMBL75798			C12H14O4	CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC	DMJSNMZMCWJZJW-UHFFFAOYSA-N	No	2.6	222.089	0
18530358	SCHEMBL1526661			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-JJIDYYFPSA-N	No	-0.8	338.1	0
18648446	NA			C7H7NO3	C1C=CC(=C(O1)C(=O)N)C=O	JTLUWNHUNIMIFA-UHFFFAOYSA-N	No	-0.6	153.043	0
18594432	phospho gluconate			C6H13O10P	C(C(C(C(C(C(=O)OP(=O)(O)O)O)O)O)O)O	IMLGFCBIORERST-SQOUGZDYSA-N	No	-4.7	276.025	0
18637487	Cyclohepta-1,3,5-trione			C7H8O3	C1CC(=O)CC(=O)CC1=O	YKQFTYSRQFALRH-UHFFFAOYSA-N	No	-0.4	140.047	0
18967899	SCHEMBL157613			C5H10N2O2S2	C1CCN(C1)OC(=O)N(S)S	NHZGRUILDDFUNP-UHFFFAOYSA-N	No	1.8	194.018	0
18641279	SCHEMBL1490581			C27H46O5	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)(O)O)O)C)C	YXJHKXITRMHPIY-ASOHKHHPSA-N	No	6.2	450.335	0
18941178	SCHEMBL1806676			C9H11NO3S2	CCC1(NC2=CC=CC=C2S1)S(=O)(=O)O	JLQILQOFXAXNKA-UHFFFAOYSA-N	No	2	245.018	0
18610513	SCHEMBL169397			C3H8N2O2S	C(C(C(=O)ON)N)S	DQVWSORDADQSKN-REOHCLBHSA-N	No	-1.2	136.031	0
18546929	SCHEMBL26320			C24H22FN3O4	CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O	ZVYVPGLRVWUPMP-UHFFFAOYSA-N	No	0.4	435.159	0
18951586	NA			C6H10O5	C(C(CO)O)C(=O)C(=O)CO	OKVIFNQBEGMUGM-UHFFFAOYSA-N	No	-2.4	162.053	0
18647481	SCHEMBL331682			C43H78O	CCCCCCCCCCCCCCCCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	UYLSRAUTYHWBOU-WTVHIGLHSA-N	No	16.8	610.605	0
18638453	SCHEMBL146853			C11H19NO9	CC(=O)OC1(CC(C(C(O1)C(C(CO)O)O)N)O)C(=O)O	GQVIEINXGNUFMK-PFQGKNLYSA-N	No	-5.4	309.106	0
18704657	Boc-amino-oxyacetic acid			C7H13NO5	CC(C)(C)OC(=O)C(C(=O)O)ON	VFJLNJOSBVVKLZ-UHFFFAOYSA-N	No	-2.2	191.079	0
18521482	SCHEMBL385209			C7H2N2O6S2	C1=C(C2=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])SS2)C(=O)O	RJRIXRJFUIMVPU-UHFFFAOYSA-N	No	0.3	273.935	0
18601434	SCHEMBL2229749			C9H17NO7	CC(C(=O)OC(C=O)C(C(C(CO)O)O)O)N	KTSUCMSACGPDKE-BZCSJUTBSA-N	No	-3.4	251.101	0
18926672	SCHEMBL284851			C24H14Cl2O7	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C(=C(C=C5)Cl)Cl)C(=O)O3	UZGHKMBRUAUZJR-UHFFFAOYSA-N	No	4.9	484.012	0
18717499	SCHEMBL45197			C5H10O4	C(C(CO)CO)C(=O)O	AAPAKNYBKJJABI-UHFFFAOYSA-N	No	-1.4	134.058	0
18759435	tris(hydroxy)aminomethane			CH5NO3	C(N)(O)(O)O	WGYFACNYUJGZQO-UHFFFAOYSA-N	No	-2.6	79.027	0
18687123	SCHEMBL1576425			C7H11ClN2	CC1CC(=NC2C1C2Cl)N	SEVICIFJHBFRBO-UHFFFAOYSA-N	No	0.3	158.061	0
18949674	6034-EP0930075A1			C3H4NS+	C1=CSC=[NH+]1	FZWLAAWBMGSTSO-UHFFFAOYSA-O	No	1.1	86.006	1
18755011	triazolinedione			C2HN3O2	C1(=O)C(=O)N=NN1	NCJXHPIYRWIILF-UHFFFAOYSA-N	No	0	99.007	0
18941884	SCHEMBL260982			C8H6N2O2	C1=CC=C2C(=C1)C=NN2C(=O)O	DIDJZJDDXQPTLN-UHFFFAOYSA-N	No	1.5	162.043	0
18655791	SCHEMBL686833			C9H18O7	CC(C(C(C(CO)O)O)O)OC(=O)C(C)O	WFCVVZULUDBANE-XUQKIGAKSA-N	No	-2.2	238.105	0
18931011	10H-phenoxazin-2-ylamine			C12H10N2O	C1=CC=C2C(=C1)NC3=C(O2)C=CC(=C3)N	HHTIGELGXOMPQN-UHFFFAOYSA-N	No	3.2	198.079	0
18680649	(perfluorophenyl)propan			C9H7F5	CCCC1=C(C(=C(C(=C1F)F)F)F)F	LJEHGOAHCQTFBY-UHFFFAOYSA-N	No	3.8	210.047	0
18515437	5-bromo-4-chloro-1H-indole			C8H5BrClN	C1=CC(=C(C2=C1NC=C2)Cl)Br	JMHJTELEAIHBJT-UHFFFAOYSA-N	No	3.4	228.929	0
18984275	SCHEMBL2988195			C4H10N3O5P	C(C(=O)O)N(CP(=O)(O)O)C(=N)N	ANHXJQGWAVJYPQ-UHFFFAOYSA-N	No	-2.9	211.036	0
18640396	D-Phenyl alanine			C9H11NO2	CC(C(=O)OC1=CC=CC=C1)N	HCRMTRJXSDDOIK-ZETCQYMHSA-N	No	1.2	165.079	0
18598684	SCHEMBL4219842			C20H28O5S	CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(CS(=O)(=O)O)C(=O)O)C	IVGMRLZCENUTQD-MISYRCLQSA-N	No	3.9	380.166	0
18926164	SCHEMBL1332915			C6H8N2O2	CC1=CN=C(N1)CC(=O)O	TXOZDSSNPJVBHO-UHFFFAOYSA-N	No	0	140.059	0
18688975	propyl gallic acid			C10H12O5	CCCC1=C(C(=C(C=C1C(=O)O)O)O)O	QULIOZDJZXKLNY-UHFFFAOYSA-N	No	1.7	212.068	0
18649213	SCHEMBL3052897			C21H30O4	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CC(C34C)(O)O)C	KUSZVJFAQGCTBA-APNJTCTJSA-N	No	2.1	346.214	0
18602896	SCHEMBL120551			C15H21N5O4	C1CCC(C1)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	QCAIRIMRMNAJCO-SDBHATRESA-N	No	-0.6	335.159	0
18655848	SCHEMBL331683			C43H78O	CCCCCCCCCCCCCCCCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	UYLSRAUTYHWBOU-VJEHOWSRSA-N	No	16.8	610.605	0
18759431	aminoethanol phosphate			C2H8NO4P	CC(N)OP(=O)(O)O	BHOCTMHUVQJYHN-UHFFFAOYSA-N	No	-4.2	141.019	0
18631864	AKOS015950802			C24H36O5	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C	PCZOHLXUXFIOCF-FEKAJIPFSA-N	No	4.3	404.256	0
18762634	SCHEMBL1171811			C23H26ClN7O3	COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCCC4CO)Cl	WEAJZXNPAWBCOA-UHFFFAOYSA-N	No	2.6	483.179	0
18655260	SCHEMBL1262997			C21H18Cl2N2O8	C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OC4C(C(C(C(O4)C(=O)O)O)O)O)Cl	IWOJSSFCRQKNKN-JEHMOTQSSA-N	No	1	496.044	0
18648447	3-gonal			C18H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)C=O	QVZYOPADJANUDF-KEEFAGRASA-N	No	5.4	260.214	0
18679079	SCHEMBL2683364			C10H14N2O	C1CC(N(C1)CO)C2=CN=CC=C2	PJCOCMBAJXXWPD-UHFFFAOYSA-N	No	0.6	178.111	0
18684524	5'-bromodeoxycytidine			C9H12BrN3O4	C1C(C(OC1N2C=CC(=NC2=O)N)C(O)Br)O	NNMAQTWLHYZJEK-XKBRQERYSA-N	No	-0.8	305.001	0
18986338	SCHEMBL4364384			C13H10N4O5	C1=CC=C(C=C1)NC(=O)NC2=C(C(=CC=C2)[N+](=O)[O-])[N+](=O)[O-]	ARSMCHBUGRGKLP-UHFFFAOYSA-N	No	2.7	302.065	0
18619559	SCHEMBL1228339			C9H7NOS	C1=CC=C2C(=C1)C=CC(=O)NS2	WCQRVIOIOCNIFM-UHFFFAOYSA-N	No	1.8	177.025	0
18635708	SCHEMBL33840			C6H7NOS	C1C=CN2C(S1)CC2=O	FZEVMBJWXHDLDB-LURJTMIESA-N	No	0.2	141.025	0
18680044	SCHEMBL5634656			C15H12O5S	C1=CC=C2C3=C(C=C(C=C3)S(=O)(=O)O)C(C2=C1)COC=O	WYHROOLVNNSPHH-UHFFFAOYSA-N	No	2	304.041	0
18658061	SCHEMBL5051998			C9H12FN2O7P	C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)F)O	QYAKHWNNJJLYOP-SHYZEUOFSA-N	No	-2.2	310.037	0
18651785	SCHEMBL169864			C6H15N3O2	C(CCN)CC(C(=O)ON)N	GLKLZLPABBUQND-YFKPBYRVSA-N	No	-1.4	161.116	0
18611905	SCHEMBL153062			C6H10N4O2	C1=C(NC=N1)CC(C(=O)ON)N	RWKUIFCPFAUOLP-YFKPBYRVSA-N	No	-1.4	170.08	0
18605066	SCHEMBL146329			C11H12N2O4	C1=CC=C(C(=C1)C(=O)CC(C(=O)O)NC=O)N	HIRMAYRDONPZSJ-VIFPVBQESA-N	No	0.4	236.08	0
18643904	thiogalactopyranose			C6H12O5S	C(C1C(C(C(C(O1)S)O)O)O)O	JUSMHIGDXPKSID-SVZMEOIVSA-N	No	-1.6	196.041	0
18783375	96857-25-9			C12H18	CC1=C(C(=C(C=C1)C(C)C)C)C	QHOPYXBAXVDHDW-UHFFFAOYSA-N	No	4.7	162.141	0
18972344	SCHEMBL37759			C14H26N2O3Si	CO[Si](C(CC1=CC=CC=C1)CNCCN)(OC)OC	WVXRXDRLELTNIS-UHFFFAOYSA-N	No	NA	298.171	0
18597351	SCHEMBL10893428			C22H28O7	CC12C=CC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C(=O)OC)O	ZCKOPIUATCQPDT-AVRSXYLLSA-N	No	0.8	404.184	0
18654770	SCHEMBL44609			C9H13NO3	C1=CC(=CC=C1CC(C(O)O)N)O	APPGMLFFWAMCJO-QMMMGPOBSA-N	No	-0.3	183.09	0
18605989	SCHEMBL93852			C54H90O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5CCC6(C7CCC8(C(C7CC=C6C5)CCC8C(C)CCCC(C)C)C)C)C)C	ZFGOPJASRDDARH-FXHZMDBJSA-N	No	18.1	754.699	0
18658058	3beta-Hydroxy-5-cholestenoic acid			C27H44O3	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	WVXOMPRLWLXFAP-TXQAJOBWSA-N	No	7.1	416.329	0
18595214	2-Methyltestosterone			C20H30O2	CC1CC2(C3CCC4(C(C3CCC2=CC1=O)CCC4O)C)C	LUVLKZXUYIMQHY-GVQVYCJZSA-N	No	3.9	302.225	0
18692614	SCHEMBL6936896			C22H23NO5	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC(C(=O)O)OC	VWOVEUGFPGOBPI-UHFFFAOYSA-N	No	4.1	381.158	0
18783750	SCHEMBL1327949			C13H16N2O7S	CC(=O)N(CCC1=CNC2=C1C=C(C=C2)OC)OOS(=O)(=O)O	FSPZUDOOZUQXKG-UHFFFAOYSA-N	No	1	344.068	0
18764683	NA			C21H29NO4	CCCCCN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	ZJTLMFWRNSFKMM-UHFFFAOYSA-N	No	3.1	359.21	0
18753314	CHEMBL202660			C21H19F6N5O	CC1CN(C(CN1C(=O)NC2=CN=C(C=C2)C(F)(F)F)C)C3=CC(=C(C=C3)C#N)C(F)(F)F	JKMJQRRLCJXPOK-UHFFFAOYSA-N	No	4	471.149	0
18958541	SCHEMBL9447756			C14H9Cl5	C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)Cl	CVCHOXWGOWLKFJ-UHFFFAOYSA-N	No	6.3	353.912	0
18651940	5'-chloro-2'-deoxyuridine			C9H11ClN2O5	C1C(C(OC1N2C=CC(=O)NC2=O)C(O)Cl)O	NWHMTVKJLOFSJS-XKBRQERYSA-N	No	-0.9	262.036	0
18601510	SCHEMBL482673			C16H28N2O11	CC(=O)N(C1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)N)O)C(=O)C	HFKAWHBCFXIIJM-KSKNGZLJSA-N	No	-5	424.169	0
18521394	SCHEMBL1527287			C5H14NO2P	CC(CCP(=O)(C)O)N	QBBWJGYUQCHNNM-UHFFFAOYSA-N	No	-3.5	151.076	0
18652854	epsilon-(hexanoyl)lysine			C12H24N2O3	CCCCCC(=O)C(CCCC(C(=O)O)N)N	CBVKLEOGWBFWFG-AXDSSHIGSA-N	No	-1.5	244.179	0
18972313	NA			C3H7N2O+	C1C[N+](=CN1)O	GQSARBOWRIBUBV-UHFFFAOYSA-O	No	-0.8	87.056	1
18971832	LY 344864 racemate			C21H22FN3O	CN(C)C1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F	GKWHICIUSVVNGX-UHFFFAOYSA-N	No	3.8	351.175	0
18520755	SCHEMBL22645			C5H13ClNO+	C[N+](C)(C)CCOCl	KDRKCDQYLHWMKK-UHFFFAOYSA-N	No	0.9	138.069	1
18540578	SCHEMBL965159			C9H7N3O	C1=CC=C2C(=C1)C=C(N=N2)C(=O)N	LBGQERGEZNQMAT-UHFFFAOYSA-N	No	-0.1	173.059	0
18658785	SCHEMBL329867			C19H26O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OOC	KSUDMXHLLPWODP-GFEQUFNTSA-N	No	3.1	302.188	0
18656862	SCHEMBL1610902			C10H17NO3	CC1C2CCC(N2C)C(C1O)C(=O)O	RHLUMMFMXIOPCT-YOBQRZKDSA-N	No	-1.4	199.121	0
18670765	SCHEMBL1334928			C18H31F3O2	CCCCCCCCCCCCCCCC(=O)C(=O)C(F)(F)F	HVBJNRPXKPLRHC-UHFFFAOYSA-N	No	8	336.228	0
18507190	SCHEMBL220814			C25H32ClN5O3	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)C(CCN3CCN(CC3)C4=CC(=CC=C4)Cl)O	KJDNAPBNOFEPDX-UHFFFAOYSA-N	No	4.3	485.219	0
18654670	ZINC59869154			C26H57NO6P+	CCCCCCCCCCCCCCCCCCOCC(CO)OP(=O)(O)OCC[N+](C)(C)C	URCIPPRFXLINFG-SANMLTNESA-O	No	7.1	510.392	1
18740504	SCHEMBL1002889			C18H21NO11S	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)COS(=O)(=O)O)O)O)NC(=O)C	FEMWMNCEGXUBRL-JVNHZCFISA-N	No	-1.7	459.084	0
18635171	SCHEMBL169108			C6H14O12P2	C(C(C(C(C(=O)COP(=O)(O)OP(=O)(O)O)O)O)O)O	SZFDWFGCZHBQGB-UYFOZJQFSA-N	No	-5.4	339.996	0
18702008	CHEMBL61565			C22H23N3O2	CC(=O)NC1=CC=C(C=C1)CCN2CC3COC4=C(C3C2)C=C(C=C4)C#N	ZDZWIQDJFWTDAM-UHFFFAOYSA-N	No	2.6	361.179	0
18595497	SCHEMBL614298			C23H27NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC3C(C=C4)O	WAEXKFONHRHFBZ-QMGRMYLDSA-N	No	-3	461.169	0
18640719	SCHEMBL2590110			C6H12O9S	C(C1C(C(C(C(O1)OS(=O)(=O)O)O)O)O)O	PPKYEXFAJKPPQC-GASJEMHNSA-N	No	-3.1	260.02	0
18978906	2-(2,3,4-trihydroxyphenyl)acetic acid		HMDB0130407	C8H8O5	C1=CC(=C(C(=C1CC(=O)O)O)O)O	OPRGVEJZGLRURR-UHFFFAOYSA-N	No	0.3	184.037	0
18667161	SCHEMBL1004444			C9H10BrNO3	C1=CC(=CC=C1CC(C(=O)O)NBr)O	RLRYVSYUAHQYLS-QMMMGPOBSA-N	No	-0.8	258.984	0
18510010	SCHEMBL80351			C11H22NO4P+2	CC(=C)C(=O)OCC[P+](=O)OCC[N+](C)(C)C	PBYZKYFASQBKBQ-UHFFFAOYSA-N	No	0.4	263.129	2
18664941	NA			C32H52O2	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)OC(=O)C)C	SFEUTIOWNUGQMZ-XOJFKEFHSA-N	No	9.7	468.397	0
18968136	SCHEMBL9906088			C5H10N2O2	C(CC(=O)N)C(C=O)N	FAYGHIHBKVQGDC-UHFFFAOYSA-N	No	-1.9	130.074	0
18594456	L-GLUCOSAMINE			C6H13NO5	C(C(C(C(C(C=O)N)O)O)O)O	FZHXIRIBWMQPQF-VANKVMQKSA-N	No	-3.7	179.079	0
18679035	SCHEMBL488213			C20H22O7S2	CC(=C)C(C1=CC=C(C=C1)S(=O)(=O)O)OC(C2=CC=C(C=C2)S(=O)(=O)O)C(=C)C	SRTAHBZHGBVVLC-UHFFFAOYSA-N	No	3.5	438.081	0
18642957	SCHEMBL3958593			C12H17NO6	C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O	MIAKOEWBCMPCQR-IKQSSVLVSA-N	No	-1	271.106	0
18544725	SCHEMBL14109926			C2H6NO3S-	C(CO)NS(=O)[O-]	OYHGRIVVRNQEKK-UHFFFAOYSA-M	No	-1.4	124.007	-1
18606461	5,6-epoxycholestan-3-ol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C	PRYIJAGAEJZDBO-MHZASZHRSA-N	No	8	402.35	0
18969086	SCHEMBL195037			C18H19N5O4S	CNC1CN(CC1OC)C2=NC3=C(C=C2)C(=O)C(=CN3C4=NC=CS4)C(=O)O	XZAFZXJXZHRNAQ-UHFFFAOYSA-N	No	-0.3	401.116	0
18645180	SCHEMBL1023906			C16H28N4O4S	C1C2C(C(S1)(CCCCC(=O)O)C(=O)NCCCCCN)NC(=O)N2	OBLBOQPAIFVINH-RBOXIYTFSA-N	No	-2.7	372.183	0
18673867	109608-73-3			C3H5ClO2	C(CO)C(=O)Cl	ZDOWUKFHZLWXJA-UHFFFAOYSA-N	No	0	107.998	0
18642059	3-thienylalanine			C7H9NO2S	CC(C(=O)O)NC1=CSC=C1	WRQSUCJAKAMYMQ-YFKPBYRVSA-N	No	1.6	171.035	0
18667842	propylimidazoline			C6H12N2	CCCN1CCN=C1	DQMGGFLAWASUJS-UHFFFAOYSA-N	No	0.3	112.1	0
18642019	SCHEMBL9658993			C6H12N2O	CC1CCCN1C(=O)N	LHVWDVHZYUWZJM-RXMQYKEDSA-N	No	0.1	128.095	0
18764676	SCHEMBL196900			C8H6N2O4	C1CN2C(=O)C=CC(=O)N1C(=O)C2=O	SXLFOXLFGYNYHZ-UHFFFAOYSA-N	No	-1.1	194.033	0
18603230	Thioleucinsaure			C6H13NOS	CC(C)CC(C(=O)S)N	DHTNOUONHCPNOQ-YFKPBYRVSA-N	No	1.3	147.072	0
18645875	n-propyl-l-arginine			C9H20N4O2	CCCNC(CCCN=C(N)N)C(=O)O	JMNQYAXOMXHZAP-ZETCQYMHSA-N	No	-2.8	216.159	0
18644925	diiodo-tyrosine			C9H9I2NO3	C1=CC(=CC=C1CC(C(=O)O)N(I)I)O	ZNJCNZUENFLSJJ-QMMMGPOBSA-N	No	0	432.867	0
18651652	SCHEMBL565561			C35H60N2O9	CC(CCC(=O)OC(C(CO)O)C(C=O)OC(=O)C(CCCCN)N)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	PVKHIAASUYQFSU-IDZYRXMCSA-N	No	2.7	652.43	0
18601086	SCHEMBL593421			C27H47O4P	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)O)C)C	AVTXVDFKYBVTKR-XXTMWSIOSA-N	No	7.4	466.321	0
18522951	SCHEMBL1205642			C4H6O5	C(COC(=O)O)C(=O)O	QDIIYWBIGXHQNO-UHFFFAOYSA-N	No	-0.3	134.022	0
18637352	(S)-3-hydroxy-2-methylpropanoate			C4H7O3-	CC(CO)C(=O)[O-]	DBXBTMSZEOQQDU-VKHMYHEASA-M	No	0.3	103.04	-1
18970792	Butanetriol		HMDB0061944	C4H10O3	CCCC(O)(O)O	GTTSNKDQDACYLV-UHFFFAOYSA-N	No	-0.5	106.063	0
18679109	SCHEMBL906190			C7H19NO4P+	CCC(C[N+](C)(C)C)OP(=O)(O)O	LUNCLNIYHUMRFU-UHFFFAOYSA-O	No	-0.5	212.105	1
18649080	UNII-TRQ60PZ09D			C8H18O7	C(COCC(C(C(C(CO)O)O)O)O)O	XVGMUUXDFMGIMI-ULAWRXDQSA-N	No	-3.8	226.105	0
18666516	(1-iminoethyl)-lysine			C8H17N3O2	CC(=NC(CCCCN)C(=O)O)N	YCIGJHZXSFAYSI-ZETCQYMHSA-N	No	-3.1	187.132	0
18640087	Cholesteryl formate			C28H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC=O)C)C	YEYCQJVCAMFWCO-AEVKOZQNSA-N	No	9.1	414.35	0
18650740	8-Hydroxyquinoline glucuronide			C15H15NO7	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)C(=O)O)O)O)O)N=CC=C2	DPEGQJDYRIQRHI-HXMBFPRCSA-N	No	0.3	321.085	0
18926968	aminoquinuclidine			C7H14N2	C1CN2CCC1CC2N	IGNPOXGBNFMJHE-UHFFFAOYSA-N	No	0.4	126.116	0
18609343	NA			C18H28O	C1CC2CCC3C4CCC(CC4CCC3C2C1)C=O	QVZYOPADJANUDF-RMOVMHLKSA-N	No	5.4	260.214	0
18646773	NA			C10H13N5O3	CC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]	UGQOJAALJNTIGS-GJMOJQLCSA-N	No	1.1	251.102	0
18666496	Adenosine-5'-triphosphate magnesium salt			C10H12Mg2N5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Mg+2].[Mg+2]	YGXMYKTZDMYISM-IDIVVRGQSA-J	Yes	NA	550.935	0
18660697	Mefloquine hydrochloride			C17H17ClF6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O.Cl	WESWYMRNZNDGBX-SBKWZQTDSA-N	Yes	NA	414.093	0
18943026	Salicylate, sodium			C7H6NaO3+	C1=CC=C(C(=C1)C(=O)O)O.[Na+]	ABBQHOQBGMUPJH-UHFFFAOYSA-N	Yes	NA	161.021	1
18647121	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-QGUOQJONSA-N	No	2.5	430.236	0
18529465	Streptomycin sulfate			C21H41N7O16S	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O	CFCMMYICHMLDCC-UHFFFAOYSA-N	Yes	NA	679.233	0
18601660	Dihydrocodeine bitartrate			C22H29NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O.C(C(C(=O)O)O)(C(=O)O)O	ZGSZBVAEVPSPFM-FFHNEAJVSA-N	Yes	NA	451.184	0
18601084	Magnesium pidolate			C10H12MgN2O6	C1CC(=O)NC1C(=O)[O-].C1CC(=O)NC1C(=O)[O-].[Mg+2]	JQAACYUZYRBHGG-QHTZZOMLSA-L	Yes	NA	280.055	0
18632363	Methylprednisolone acetate			C24H32O6	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O	PLBHSZGDDKCEHR-MFWQVWOLSA-N	No	2.7	416.22	0
18704444	Asugryn			C6H13NNaO3S+	C1CCC(CC1)NS(=O)(=O)O.[Na+]	UDIPTWFVPPPURJ-UHFFFAOYSA-N	Yes	NA	202.051	1
18637175	22-Oxacalcitriol			C26H42O4	CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O	DTXXSJZBSTYZKE-ARVWMMQASA-N	No	3.5	418.308	0
18536161	2-(2-Methyl-1H-imidazol-4-yl)ethanamine dihydrochloride			C6H13Cl2N3	CC1=NC=C(N1)CCN.Cl.Cl	WRDVZXSESSWYMJ-UHFFFAOYSA-N	Yes	NA	197.049	0
18527351	Robenidine		HMDB0031785	C15H13Cl2N5	C1=CC(=CC=C1C=NNC(=NN=CC2=CC=C(C=C2)Cl)N)Cl	MOOFYEJFXBSZGE-KFSYKRRRSA-N	No	3.8	333.055	0
18602029	glycodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	WVULKSPCQVQLCU-XMPMLJJQSA-N	No	4.3	449.314	0
18604930	Quercetin 3-O-rhamnoside			C21H20O11	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	OXGUCUVFOIWWQJ-GPTQEAJUSA-N	No	0.9	448.101	0
18665022	20alpha-Hydroxycholesterol			C27H46O2	CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	MCKLJFJEQRYRQT-UYAFMQFKSA-N	No	6.9	402.35	0
18653237	GANAXOLONE			C22H36O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C	PGTVWKLGGCQMBR-CXIQMCATSA-N	No	5	332.272	0
18640873	Riboflavin tetrabutyrate			C33H44N4O10	CCCC(=O)OCC(C(C(CN1C2=C(C=C(C(=C2)C)C)N=C3C1=NC(=O)NC3=O)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC	MJNIWUJSIGSWKK-FSGGQHMVSA-N	No	4.1	656.306	0
18642481	Cevimeline			C10H17NOS	CC1OC2(CN3CCC2CC3)CS1	WUTYZMFRCNBCHQ-WPRPVWTQSA-N	No	1.5	199.103	0
18972247	potassium nitrate monohydrate			H2KNO4	[N+](=O)([O-])[O-].O.[K+]	XQACDRQNIWUXDH-UHFFFAOYSA-N	Yes	NA	118.962	0
18670936	Ximelagatran			C24H35N5O5	CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N	ZXIBCJHYVWYIKI-UHFFFAOYSA-N	No	2.2	473.264	0
18531112	Basic blue 24			C36H44Cl4N6S2Zn	CCNC1=CC2=C(C=C1C)N=C3C=C(C(=[NH+]CC)C=C3S2)C.CCNC1=CC2=C(C=C1C)N=C3C=C(C(=[NH+]CC)C=C3S2)C.[Cl-].[Cl-].Cl[Zn]Cl	GVUSDOPFNXGFRS-UHFFFAOYSA-L	Yes	NA	830.108	0
18594026	Captadin			C9H8Cl3NO2S	C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl	LDVVMCZRFWMZSG-OLQVQODUSA-N	No	2.4	298.934	0
18798742	136825-96-2			C22H26N3S+	CCNC1=CC2=C(C3=CC=CC=C31)[NH2+]C4=C(S2)C=C(C=C4)N(CC)CC	ARJSERYGGDKOCQ-UHFFFAOYSA-O	No	6.1	364.185	1
18519411	19258-26-5			CH2Cl3FO	C(F)(Cl)(Cl)Cl.O	DGUFDRGQSKYRAQ-UHFFFAOYSA-N	Yes	NA	153.916	0
18759595	74804-84-5			C26H20O11	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O	RSSKCAKCONQQRX-UHFFFAOYSA-N	No	1.9	508.101	0
18644062	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-ICASLIHPSA-N	No	3.9	466.176	0
18755202	L-680574			C25H34O9S	CCCOC1=C(C=C(C=C1S(=O)(=O)CCO)C2CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC	WXIDMVGKJBAEFP-UHFFFAOYSA-N	No	2.9	510.192	0
18942229	YM-53601			C21H22ClFN2O	C1CN2CCC1C(=C(COC3=CC4=C(C=C3)C5=CC=CC=C5N4)F)C2.Cl	JWXYVHMBPISIJQ-LTRPLHCISA-N	Yes	NA	372.14	0
18625123	Hesperetin 5-O-glucoside		HMDB0037535	C22H24O11	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O	QSLBWGKNSBMTJL-UHFFFAOYSA-N	No	0	464.132	0
18628287	Indolicidin			C100H132N26O13	CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N6CCCC6C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NC(CC9=CNC1=CC=CC=C19)C(=O)N1CCCC1C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)N	USSYUMHVHQSYNA-UHFFFAOYSA-N	No	5.8	1906.05	0
18632066	BW 245C			C19H32N2O5	C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O	ZIDQIOZJEJFMOH-VYRBHSGPSA-N	No	2.9	368.231	0
18502774	Columbin			C20H22O6	CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5	AALLCALQGXXWNA-IWSQLXGASA-N	No	2.2	358.142	0
18954829	47236-10-2			C18H30CaO3S+2	CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O.[Ca+2]	GGBNZSCNDMVOSP-UHFFFAOYSA-N	Yes	NA	366.154	2
18558124	LB 1			C13H20N2O4	CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3	JUQMLSGOTNKJKI-ZDCRXTMVSA-N	No	-3	268.142	0
18931306	CHEMBL90460			C20H28N4O5	COC1=CC(=C(C=C1C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3)N)OC	GELFVRXBACZDOP-UHFFFAOYSA-N	No	0.6	404.206	0
18641458	7-Prcdc			C27H46O4	CCCC1(CC2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C)CCC(=O)O)C)O)O	BOJLONLMSDGVHC-WCEAYCHHSA-N	No	6	434.34	0
18674933	CDTA			C14H24N2O9	C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O	VASZYFIKPKYGNC-UHFFFAOYSA-N	Yes	NA	364.148	0
18637863	5-Fluoromethylornithine			C6H13FN2O2	C(CC(C(=O)O)N)C(CF)N	PRNUWRQQLDXHRZ-AKGZTFGVSA-N	No	-3.2	164.096	0
18519124	52372-32-4			C6H15ClN2O2	CC(CCCN)(C(=O)O)N.Cl	IAXIQKQOWMZWGH-UHFFFAOYSA-N	Yes	NA	182.082	0
19076196	2479-63-2			C6H10N2O2	CC(=C)C(=O)NCC(=O)N	PZWRHDSUKRJIDJ-UHFFFAOYSA-N	No	-0.6	142.074	0
19436883	Thiophene, 2-nitroso-			C4H3NOS	C1=CSC(=C1)N=O	KFYLNCXBNKZPQI-UHFFFAOYSA-N	No	1.3	112.994	0
19381121	phosphonoaminocarboxylic acid			CH4NO5P	C(=O)(NP(=O)(O)O)O	RRKDDTOVFFTWKA-UHFFFAOYSA-N	No	-2	140.983	0
19365453	SCHEMBL21328			CH3NO2S2	C(=O)(N(S)S)O	GVZLMOYQRHCFKE-UHFFFAOYSA-N	No	0.8	124.961	0
19392068	5-Oxocyclopent-1-enecarboxylic acid			C6H6O3	C1CC(=O)C(=C1)C(=O)O	ROZPBIQPEKWERT-UHFFFAOYSA-N	No	0.8	126.032	0
19016756	imidazolediol			C3H4N2O2	C1=C(NC(=O)N1)O	SHFCYMWGNNAKEL-UHFFFAOYSA-N	No	-1	100.027	0
19030316	SCHEMBL1285892			C3H11NO7P2	C(CO)C(N)(P(=O)(O)O)P(=O)(O)O	IJCDULQTWJJMNB-UHFFFAOYSA-N	No	-6.9	235.001	0
19077309	SCHEMBL4670278			C2H4NO4P	C(C#N)OP(=O)(O)O	VAARWAQHHDYTPC-UHFFFAOYSA-N	No	-1.8	136.988	0
19066652	SCHEMBL8677			C5H8Cl2O2	CCOC(=O)CC(Cl)Cl	QZUJUDDRKBSKEF-UHFFFAOYSA-N	No	1.8	169.99	0
19007768	epoxystearate			C36H70O5	CCCCCCCCCCCCCCCCCC(=O)OOOC(=O)CCCCCCCCCCCCCCCCC	REFJKBPHAQLLDU-UHFFFAOYSA-N	No	17.1	582.522	0
19070971	SCHEMBL304994			C10H9NO2	C1C2=CC=CC=C2C=CN1C(=O)O	IWAGGDFROAISJT-UHFFFAOYSA-N	No	1.4	175.063	0
19091269	SCHEMBL383322			C18H26O4	CCCCCCOC(=O)C1=C(C(=C(C=C1)CC)CC)C(=O)O	WAXSZZDPRQQTLL-UHFFFAOYSA-N	No	5.2	306.183	0
19369908	SCHEMBL708835			C31H27F3N4O3S2	C1=CC(=CN=C1)C(CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=NC(=CS4)C5=CC=C(C=C5)C(F)(F)F)O	MSOUIIHPMJCUNI-UHFFFAOYSA-N	No	5.3	624.148	0
19358762	SCHEMBL5718741			C7H12N2	CCN1CN(C=C1)C=C	UVQPDGXQIPNYNU-UHFFFAOYSA-N	No	1.5	124.1	0
19374994	1H-Imidazol-1-yloxy,2-(4-carboxyphenyl)-4,5-dihydro-4,4,5,5-tetramethyl-, 3-oxide			C14H20N2O4	CC1(C(N(C(N1O)C2=CC=C(C=C2)C(=O)O)O)(C)C)C	JBDLPHRPJCCPSH-UHFFFAOYSA-N	No	-0.8	280.142	0
19357252	2,4-dioxabutanoic acid			C2H4O4	C(O)OC(=O)O	DAXMOHXHMXTTQF-UHFFFAOYSA-N	No	-0.4	92.011	0
19357657	SCHEMBL336559			C18H34N4O12	C(COCC(C(CO)(C(COCCN)N(CC(=O)O)CC(=O)O)O)N(CC(=O)O)CC(=O)O)N	HJXNSXJMKYMFTI-UHFFFAOYSA-N	No	-14	498.217	0
19350163	isopropylmyristic acid			C17H34O2	CCCCCCCCCCCCC(C(C)C)C(=O)O	CKPOABDCSSXDCY-UHFFFAOYSA-N	No	7.4	270.256	0
19048638	NA			C10H19NO3S	CCCCCCCC(CC#N)S(=O)(=O)O	ACILJPDSSWJDRC-UHFFFAOYSA-N	No	2.3	233.109	0
19366667	SCHEMBL498649			C10H20O	CC(C)C1(CCCC(C1)O)C	GXVKKGSUMOYXRP-UHFFFAOYSA-N	No	3	156.151	0
19004013	p-Toluenesulfonic Acid Pentafluorobenzyl Ester			C14H9F5O3S	CC1=CC=C(C=C1)S(=O)(=O)OC(C2=C(C(=C(C=C2)F)F)F)(F)F	WSEMIVOFHJQMSI-UHFFFAOYSA-N	No	4.1	352.019	0
19065870	2-phosphono-tetrahydrofuran			C4H9O4P	C1CC(OC1)P(=O)(O)O	GIJWUURBSGVEEY-UHFFFAOYSA-N	No	-1.1	152.024	0
19067394	SCHEMBL3398015			C19H14O9S	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=C(C(=C(C=C3)O)O)O)C4=C(C(=C(C=C4)O)O)O	XUWIJETXVNZZFI-UHFFFAOYSA-N	No	1.6	418.036	0
19379512	SCHEMBL1233715			C14H30N4O2	CC(=O)N(CCCNCCCCNCCCN)C(=O)C	GBWSXKYXHZWSGP-UHFFFAOYSA-N	No	-0.9	286.237	0
19013003	161859-22-9			C9H11NO2	CC1=CC(=CC(=C1)NC(=O)O)C	KPCOLEDDUNYSQA-UHFFFAOYSA-N	No	2.2	165.079	0
19374013	2,2-diaminoheptanedioic acid			C7H14N2O4	C(CCC(C(=O)O)(N)N)CC(=O)O	HAWJUUUDZFZUKG-UHFFFAOYSA-N	No	-6.1	190.095	0
19083737	SCHEMBL735617			C8H11NO3	C1=CC(=C(C=C1CCNO)O)O	NUGCFNQFNKSWGV-UHFFFAOYSA-N	No	-1	169.074	0
19350417	dihydroisoxazole			C3H5NO	C1C=CON1	FJRPOHLDJUJARI-UHFFFAOYSA-N	No	0.1	71.037	0
19031522	4-cyclopropyl-1H-imidazole			C6H8N2	C1CC1C2=CN=CN2	BNFGUBCFRVUHJH-UHFFFAOYSA-N	No	0.6	108.069	0
19101485	SCHEMBL5682830			C16H24O3	CCCCCCCCCC1=CC=CC=C1OC(=O)O	XTNYVWVJHAPCOS-UHFFFAOYSA-N	No	5.9	264.173	0
19365480	N-mesylurea			C2H6N2O3S	CS(=O)(=O)NC(=O)N	BLPITTLHXKDNPJ-UHFFFAOYSA-N	No	-1.5	138.01	0
19364541	N-Acryloylamido-ethoxyethanol solution			C7H13NO3	C=CC(=O)NCCOCCO	BYJPRUDFDZPCBH-UHFFFAOYSA-N	No	-0.7	159.09	0
19205589	Sodium furan-2-carboxylate			C5H3NaO3	C1=COC(=C1)C(=O)[O-].[Na+]	HDCRDACZYDHUQX-UHFFFAOYSA-M	Yes	NA	133.998	0
19091923	Monosodium 4-sulfophthalate			C8H6NaO7S+	C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)C(=O)O.[Na+]	SKFJOGJJIJEGMQ-UHFFFAOYSA-N	Yes	NA	268.973	1
19379147	Tramazoline hydrochloride monohydrate			C13H20ClN3O	C1CCC2=C(C1)C=CC=C2NC3=NCCN3.O.Cl	FDPYEAXJRLQOGE-UHFFFAOYSA-N	Yes	NA	269.129	0
19362114	Antimony hydroxide			H3O3Sb	[OH-].[OH-].[OH-].[Sb+3]	SZOADBKOANDULT-UHFFFAOYSA-K	Yes	NA	171.912	0
19777023	31305-16-5			C6H3N3O9S	C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O	LIEVTTYXDCZXRG-UHFFFAOYSA-N	No	0.2	292.959	0
19918909	40695-01-0			C15H11NO	C1=CC=C(C=C1)N2C=CC(=O)C3=CC=CC=C32	NAHYSCOZQVJEHU-UHFFFAOYSA-N	No	2	221.084	0
19900077	170454-95-2			C3H7NOS	C(C(C=O)N)S	BOTPEONKTLJMSH-UHFFFAOYSA-N	No	-0.9	105.025	0
19541471	(E)-3-(2,5-dimethoxyphenyl)-1-(4-morpholinophenyl)prop-2-en-1-one			C21H23NO4	COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC=C(C=C2)N3CCOCC3	KNUDAAOESDEZFL-WEVVVXLNSA-N	No	3.4	353.163	0
19919009	SCHEMBL436314			C6H14N4O	C(CC(C=O)N)CN=C(N)N	QJYRUYURLPTHLR-UHFFFAOYSA-N	No	-2	158.117	0
19762718	Phenyl- Amino-Methyl-Athanol			C9H13NO	CC(CC1=CC=CC=C1)(N)O	VFKHBIUJJCSRJK-UHFFFAOYSA-N	No	0.9	151.1	0
19710891	dibutylphthalic acid			C16H22O4	CCCCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CCCC	NUONTTMMRCYJMI-UHFFFAOYSA-N	No	4.7	278.152	0
19772918	SCHEMBL52721			C18H17N5S	CC1=C(SC(=N1)N2NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C	ASJSXUWOFZATJM-UHFFFAOYSA-N	No	7.2	335.12	0
19558986	CHEMBL3746765			C21H19NO3	COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C=CC=C3)OC	OEDSKRWQKOWNKI-XYOKQWHBSA-N	No	4	333.136	0
19752116	SCHEMBL39656			C24H38O4	CCCCC(CC)CC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC(CC)CCCC	XZYRJVLKSRQAGD-UHFFFAOYSA-N	No	8.5	390.277	0
19906651	N,N-Dicyclohexylurea			C13H24N2O	C1CCC(CC1)N(C2CCCCC2)C(=O)N	SCCCIUGOOQLDGW-UHFFFAOYSA-N	No	2.8	224.189	0
19777707	SCHEMBL1744010			C12H21NO3	CCCCCCCCC(=O)C1C(O1)C(=O)N	OKJJXKSUEUHANI-UHFFFAOYSA-N	No	2.2	227.152	0
19981697	bismethylthiohexanoic acid			C8H16OS	CCCCC(C)(C)C(=O)S	UZQJXQQYKNYREA-UHFFFAOYSA-N	No	3.1	160.092	0
19813620	SCHEMBL9646291			C15H14O9S	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OS(=O)(=O)O	FLSYXGAHKYHTCZ-UHFFFAOYSA-N	No	0	370.036	0
19742665	11-amino-undecanenitrile			C11H22N2	C(CCCCCN)CCCCC#N	OMMWHZACYMWERD-UHFFFAOYSA-N	No	2.4	182.178	0
19739657	SCHEMBL4044078			C6H13NO	CCC(C)C(C=O)N	QCAAXUQRSHUEHU-UHFFFAOYSA-N	No	0.5	115.1	0
19931618	SCHEMBL7715710			C8H12O6	C(CC(=O)O)C(CC(=O)O)CC(=O)O	GFQYAPVDTMBMOR-UHFFFAOYSA-N	No	-0.7	204.063	0
19569704	(E)-3-(2,4-dimethoxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one			C20H18N2O3	COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C=CN=C3)OC	ZAPBRGGMKYRSIU-UXBLZVDNSA-N	No	3.4	334.132	0
19702726	SCHEMBL179943			C17H14N5S+	CC1=CSC(=N1)[N+]2=C(N=NN2C3=CC=CC=C3)C4=CC=CC=C4	ZEUYKUABSFJOJM-UHFFFAOYSA-N	No	5.6	320.097	1
19857450	SCHEMBL1516930			C2H5NO2S	CC(=S(=O)=O)N	SZGPTXGLBQOMQT-UHFFFAOYSA-N	No	-1	107.004	0
19934117	SCHEMBL8775893			C12H10O4S	C1=CC=C(C=C1)C2=C(C=C(C=C2)O)S(=O)(=O)O	FHJBOSXFPBVMQC-UHFFFAOYSA-N	No	1.9	250.03	0
19569708	(E)-3-(3,4-dimethoxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one			C20H18N2O3	COC1=C(C=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C=CN=C3)OC	DKFIRVBJVGRMPN-YCRREMRBSA-N	No	3.4	334.132	0
19843716	Benzenamine,ar,ar-dinitro-			C6H5N3O4	C1=CC=C(C=C1)N([N+](=O)[O-])[N+](=O)[O-]	LZGUHMNOBNWABZ-UHFFFAOYSA-N	No	2.4	183.028	0
19733635	SCHEMBL273427			C20H10Cl2O5	C1=CC2=C(C=C1O)OC3=C(C24C5=C(C(=C(C=C5)Cl)Cl)C(=O)O4)C=CC(=C3)O	LFAFRCBAOYETBT-UHFFFAOYSA-N	No	4.7	399.991	0
19963758	SCHEMBL5412336			C12H30N4	CN(C)CCCNCCCCNCCCN	NSLRHHMDAGROBP-UHFFFAOYSA-N	No	-0.1	230.247	0
19875818	Aminophenylpyridazinon			C10H9N3O	C1=CC=C(C=C1)C2=C(C=NNC2=O)N	ORUUUUWSLRCALP-UHFFFAOYSA-N	No	0.5	187.075	0
19600578	hydroxyl oxadiazole			C2H2N2O2	C1=C(N=NO1)O	KWYVCFQNDPCMSX-UHFFFAOYSA-N	No	-0.2	86.012	0
19848864	SCHEMBL4020262			C15H22N2O	CC1CCCC(N1)C(=O)N(C)C2=CC=C(C=C2)C	QAXBDFINRNMSHK-UHFFFAOYSA-N	No	2.6	246.173	0
19796835	SCHEMBL7566736			C13H19NO5S	CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)O	ZOTRXWFCBBKCSY-UHFFFAOYSA-N	No	3.3	301.098	0
19967836	1-(difluoromethyl)-2,3,4-trifluorobenzene			C7H3F5	C1=CC(=C(C(=C1C(F)F)F)F)F	DFRYLFZTEQJOKJ-UHFFFAOYSA-N	No	2.8	182.015	0
19979413	SCHEMBL94425			C14H4Br10	C1=CC=C(C(=C1)C(C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)(C(Br)(Br)Br)Br)Br	RTUWRDWMGUPHIA-UHFFFAOYSA-N	No	10.5	971.204	0
19930574	SCHEMBL293606			C6H9NO5S	C1CC(C(=O)C(=O)C1)NS(=O)(=O)O	UGGLSIBATBZJON-UHFFFAOYSA-N	No	-1.3	207.02	0
19559004	(E)-3-(2,5-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one			C21H19NO3	COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC=C(C=C2)N3C=CC=C3	UCPVMFDYHUWKRM-YRNVUSSQSA-N	No	4	333.136	0
19913535	SCHEMBL1271285			C7H16O6S2	C(CCCS(=O)(=O)O)CCCS(=O)(=O)O	HNFNLLNRHHBBMR-UHFFFAOYSA-N	No	0	260.039	0
19762162	SCHEMBL1684287			C16H22N2O14	C(CN(CC(=O)O)CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O	JAVOYRDHQHRFMG-UHFFFAOYSA-N	No	-7.1	466.107	0
19973953	Propanoyl azide			C3H5N3O	CCC(=O)N=[N+]=[N-]	ZBGMIPHSJPRFNN-UHFFFAOYSA-N	No	1.5	99.043	0
19847273	SCHEMBL221253			C10H16N2O8	C(C(=O)O)C(CC(=O)O)(CNCC(=O)O)NCC(=O)O	LNUNOVMRQNUIMR-UHFFFAOYSA-N	No	-7.1	292.091	0
19904442	CTK0F4641			C10H14	C1CCC2=CC=CCC2C1	IKAACYWAXDLDPM-UHFFFAOYSA-N	No	3.2	134.11	0
19752066	SCHEMBL18391			C4H13O6PSi	C(CCP(=O)(O)O)C[Si](O)(O)O	FNSCAVNJPDIARO-UHFFFAOYSA-N	No	NA	216.022	0
19787656	dodecylsuccinic aldehyde			C16H30O2	CCCCCCCCCCCCC(CC=O)C=O	ICHRXOOVEYHKKN-UHFFFAOYSA-N	No	5.4	254.225	0
19914290	SCHEMBL1351480			CH5O5P	C(O)OP(=O)(O)O	VFNOXQPPJXXRNB-UHFFFAOYSA-N	No	-2.1	127.987	0
19689726	keto-1,4-benzoquinone			C6H4O3	C1C(=O)C=CC(=O)C1=O	UMQKCVIQVNOKLY-UHFFFAOYSA-N	No	-0.5	124.016	0
19602150	SCHEMBL354931			C10H15NO2	CC(C(C1=CC=CC=C1)OO)NC	DYNDQLKIIIVZTB-UHFFFAOYSA-N	No	1.4	181.11	0
19843592	NA			C5H12NO5S+	C[N+](C)(C)C(C(=O)O)S(=O)(=O)O	PCCYTVFLBYRKDV-UHFFFAOYSA-O	No	-1.1	198.044	1
19610466	NA			C13H20N2O2	CC(C(N1CCNCC1)OC2=CC=CC=C2)O	RDCDUFGRRMMMFL-UHFFFAOYSA-N	No	1.2	236.152	0
19889517	1,3,5-Trichlor-s-Triazin			C3H6Cl3N3	C1N(CN(CN1Cl)Cl)Cl	FRXOYYBDUSFAGK-UHFFFAOYSA-N	No	1.4	188.963	0
19707954	4-Ethylnicotinic acid			C8H9NO2	CCC1=C(C=NC=C1)C(=O)O	ZQDCHFWHASWLKG-UHFFFAOYSA-N	No	1.2	151.063	0
19940200	bis-(2-oxopropyl)amine			C6H11NO2	CC(=O)CNCC(=O)C	KECXIBBXMHHSAL-UHFFFAOYSA-N	No	-0.7	129.079	0
19733914	SCHEMBL8027080			C18H15N3O4	CC1=CC(=O)OC2=C1C=CC(=C2)C3=C(C(=CC=C3)C(=O)O)N=C(N)N	GNCQDDSVPWSYOM-UHFFFAOYSA-N	No	1.5	337.106	0
19693446	Heptylnonyl ether			C16H34O	CCCCCCCCCOCCCCCCC	WXHWJILFBPXYTF-UHFFFAOYSA-N	No	6.9	242.261	0
19869803	N-bis-picolylamine			C12H13N3	CC1=C(C=CC=N1)NC2=C(N=CC=C2)C	SYZYFEQZMAKPRP-UHFFFAOYSA-N	No	2.1	199.111	0
19560803	(E)-3-(2,5-dimethoxyphenyl)-1-[4-(1-piperidyl)phenyl]prop-2-en-1-one			C22H25NO3	COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC=C(C=C2)N3CCCCC3	UAYIDFFMEVFUQW-XYOKQWHBSA-N	No	4.6	351.183	0
19773429	SCHEMBL6663155			C9H8O4	C1=CC=C(C=C1)C(=O)C(C(=O)O)O	VRURKJLCRYVJSK-UHFFFAOYSA-N	No	0.7	180.042	0
19560786	CHEMBL396898			C22H25NO3	COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3CCCCC3)OC	DMJMAVWZWDARAF-UKTHLTGXSA-N	No	4.6	351.183	0
19966408	4-methyl-benzenebutanamine			C11H17N	CC1=CC=C(C=C1)CCCCN	QFTRAKDGILOCCY-UHFFFAOYSA-N	No	2.8	163.136	0
19976059	2,3,4,4a-tetrahydroisoquinolin-1(8aH)-one			C9H11NO	C1CNC(=O)C2C1C=CC=C2	LKFYWEGWCBDTTB-UHFFFAOYSA-N	No	1.1	149.084	0
19758180	methoxy-dithiophosphonic acid			CH5O2PS2	COP(=S)(O)S	BFBJAIUYHVCZNN-UHFFFAOYSA-N	No	1.1	143.947	0
19797418	SCHEMBL8459805			C20H23N	C1CN2CCC1CC2C(C3=CC=CC=C3)C4=CC=CC=C4	IGGJUJBXDYMIBN-UHFFFAOYSA-N	No	4.6	277.183	0
19704533	SCHEMBL5664537			C22H10N2O5S2	C1=CC2=C(C=C1O)OC3=C(C24C5=C(C(=C(C=C5)N=C=S)N=C=S)C(=O)O4)C=CC(=C3)O	MTLZGYZPZBONPJ-UHFFFAOYSA-N	No	6.2	446.003	0
19830079	116817-14-2			C20H21NO5S	CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)O)O	NMLRFGBDXFMJJM-UHFFFAOYSA-N	Yes	NA	387.114	0
19900865	18-hydroxyoctadecadienoic acid			C18H32O3	C(CCCCCCC=CC=CC(=O)O)CCCCCCO	LSFQETKRPYYPIB-PQSJUVMFSA-N	No	6.1	296.235	0
19827577	Tubercuprose			CH2CuO2+2	C(=O)O.[Cu+2]	ZCGUEJJEVYSFFV-UHFFFAOYSA-N	Yes	NA	108.935	2
19808190	Aminophenetole			C8H11NO	CC(N)OC1=CC=CC=C1	QYYKZVMRNIHICX-UHFFFAOYSA-N	No	1.1	137.084	0
19977704	GLUFOSINATE AMMONIUM			C5H16N2O4P+	CP(=O)(CCC(C(=O)O)N)O.[NH4+]	ZBMRKNMTMPPMMK-UHFFFAOYSA-O	Yes	NA	199.085	1
19799163	101908-22-9			C31H41F5O3S	CC1(CCC2=C(C1CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)C=CC(=C2)O)C3=CC=C(C=C3)O	FSMUFBPBKQSSHZ-UHFFFAOYSA-N	No	9.6	588.27	0
19877806	Nematin			C2H5NNaS2+	CNC(=S)S.[Na+]	AFCCDDWKHLHPDF-UHFFFAOYSA-N	Yes	NA	129.976	1
19757373	7677-21-6			C6H17ClN2	CN(C)CCN(C)C.Cl	HDFZSPPOXSAVRI-UHFFFAOYSA-N	Yes	NA	152.108	0
19799316	99277-23-3			C7H9ClN2O	C1=CC=C(C=C1)C(=NO)N.Cl	CVOJDESLSXPMSK-UHFFFAOYSA-N	Yes	NA	172.04	0
19813251	malonamate			C3H4NO3-	C(C(=O)N)C(=O)[O-]	CGJMROBVSBIBKP-UHFFFAOYSA-M	No	-0.5	102.019	-1
19875505	85389-76-0			C7H16N2S	CCCCN(CC)C(=S)N	NZRGTWQCVZAEEI-UHFFFAOYSA-N	No	1.4	160.103	0
19937343	ORG 20599			C25H40ClNO3	CC12CCC3C(C1CCC2C(=O)CCl)CCC4C3(CC(C(C4)O)N5CCOCC5)C	NZFNABGZEQPYBX-UHFFFAOYSA-N	No	4.9	437.27	0
20055487	SCHEMBL13333			C40H45N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CCS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	AXYPHJWOKPNXAX-IZQXKXCFSA-N	No	3.7	775.277	0
20111821	SCHEMBL154048			C19H21NO4	CC(=O)C1(C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C)O	MMYAHWMMNIFPHT-GKZIKETMSA-N	No	0.5	327.147	0
20111977	SCHEMBL10707446			C17H21NO4	CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O	AABLHGPVOULICI-GMSXCNCESA-N	No	-1.1	303.147	0
20224859	4-hexylazetidin-2-one			C9H17NO	CCCCCCC1CC(=O)N1	YFCDPHZAGFUAES-UHFFFAOYSA-N	No	2.2	155.131	0
20389469	6-(4-Nitrophenyl)-2,4-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene			C22H17N3O2	C1=CC=C(C=C1)C2N=C(C3N2C3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5	MMPJPLZUJANSCC-UHFFFAOYSA-N	No	4.4	355.132	0
20002971	NA			C29H35N5O7S	CSCCC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=CC=C3)N	LQHGVXZMXPZBOC-UHFFFAOYSA-N	No	-1.5	597.226	0
20334540	Bicyclo[3.1.0]hexane-1,3,5-triene-3-carboxylic acid			C7H4O2	C1=C2C1=CC(=C2)C(=O)O	FATZEVRESLWFAV-UHFFFAOYSA-N	No	0.4	120.021	0
20056595	SCHEMBL3498726			C20H32O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4(C)O)C	WYZDXEKUWRCKOB-SRVJTCQVSA-N	No	3.8	304.24	0
20055128	NA			C12H23N4O11P2+	C[N+](C)(C)OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O	OPDHNBAEGPICKZ-QCNRFFRDSA-O	No	-3.7	461.084	1
20161169	3-Chlorobisphenol A			C15H15ClO2	CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)Cl	XLRAFMYRFQJARM-UHFFFAOYSA-N	No	4.6	262.076	0
20056680	SCHEMBL112012			C20H30O3	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O	QFVOYBUQQBFCRH-QXZHPCOKSA-N	No	3.8	318.219	0
20163502	SCHEMBL639515			C6H17O21P5	C1(C(C(C(C(C1O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O	BJAXMWFRGWRTHE-UHFFFAOYSA-N	No	-9.2	579.895	0
20355429	NA			C3H10NO2PS	CCN(C)P(=S)(O)O	FCZABZNBMTUGOT-UHFFFAOYSA-N	No	0.7	155.017	0
20057177	1,2-O-Isopropylidene-D-glucofuranose			C9H16O6	CC1(OC2C(C(OC2O1)C(CO)O)O)C	BGGCXQKYCBBHAH-ZTVVOAFPSA-N	No	-0.3	220.095	0
20476240	CHEMBL30467			C9H13NO2	CONCCC1=CC=C(C=C1)O	UXSVJBHXACJHOU-UHFFFAOYSA-N	No	1.4	167.095	0
20056476	caryn			C10H14	CC1CC2C(C2(C)C)C#C1	FVKIZXFSOIARHA-UHFFFAOYSA-N	No	2.9	134.11	0
20077770	SCHEMBL662028			C6H8N4O	C1=CN=CC(=C1NN)C(=O)N	WNHZYALLLBOSIN-UHFFFAOYSA-N	No	-0.5	152.07	0
20163500	SCHEMBL462454			C6H16O18P4	C1(C(C(C(C(C1O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O	CIULOTXRQKPKPG-UHFFFAOYSA-N	No	-8.1	499.929	0
20360538	6,7,9,10,12,13,15,16,18,19,21,22-Dodecahydrodibenzo[b,e][1,4,7,10,13,16,19,22]octaoxacyclotetracosine			C24H32O8	C1COCCOCCOC2=CC=CC=C2OC3=CC=CC=C3OCCOCCOCCO1	IVCXKIRZNUKYCZ-UHFFFAOYSA-N	No	1.9	448.21	0
20316876	hexane sufonate			C6H13O3S-	CCCCCCOS(=O)[O-]	FQZUJLKQOVWKRT-UHFFFAOYSA-M	No	1.7	165.059	-1
20065480	SCHEMBL43331			C14H23N3O10	C(CNC(CC(=O)O)C(CC(=O)O)(CC(=O)O)N(CC(=O)O)CC(=O)O)N	GBGYSOHUJQXGIX-UHFFFAOYSA-N	No	-10.3	393.138	0
20155191	3-(1-aminocyclohexyl)propanoic acid			C9H17NO2	C1CCC(CC1)(CCC(=O)O)N	XEZIHBDQTJPSAA-UHFFFAOYSA-N	No	-1.5	171.126	0
20138300	SCHEMBL5143579			C11H13NO2	COOCCC1=CNC2=CC=CC=C21	WRULQSSKQAORKA-UHFFFAOYSA-N	No	2.4	191.095	0
20155657	SCHEMBL10621730			C14H16N6	C1=CC(=CC=C1C2=C(C(=C(C=C2)N)C(=N)N)C(=N)N)N	VXTHRSGBHAZUMP-UHFFFAOYSA-N	No	0.7	268.144	0
20293928	SCHEMBL4401990			C20H34O8	CCCCC(CCCC)(C(=O)OC(=O)C)C(CC(=O)O)(C(=O)O)OCCCC	ACAWKOAVPDCFRY-UHFFFAOYSA-N	No	3.7	402.225	0
20056673	SCHEMBL4123150			C4H10FO2P	CC(C)CP(=O)(O)F	OFMYSIWPBKYETM-UHFFFAOYSA-N	No	0.8	140.04	0
20055336	CHEMBL146332			C16H15Cl2N	CNC1CC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	SVFXPTLYMIXFRX-BBRMVZONSA-N	No	4.4	291.058	0
20195660	dioctylsebacic acid			C26H50O4	CCCCCCCCC(CCCCCCCC)(CCCCCCCC(=O)O)C(=O)O	HSYWOEKSALFBEK-UHFFFAOYSA-N	No	10.2	426.371	0
20352524	pyrimidine hydroperoxide			C4H4N2O2	C1=CN=C(N=C1)OO	GCIMDTFYBXYFLW-UHFFFAOYSA-N	No	-0.3	112.027	0
20303694	SCHEMBL11410925			C8H15NO4	C=C(CN(CCO)CCO)C(=O)O	PKTVOVWATFEUOE-UHFFFAOYSA-N	No	-3.4	189.1	0
20293759	beta-Diphosphoglycerinsaure			C3H8O10P2	C(C(C(=O)O)O)OP(=O)(O)OP(=O)(O)O	RQRWKFTWXPNUKA-UHFFFAOYSA-N	No	-3.7	265.959	0
20326572	salzsaurem Phenylhydrazin			C6H7ClN2	C1=CC=C(C=C1)N(N)Cl	UMKLWBFJFMDZAH-UHFFFAOYSA-N	No	2	142.03	0
20042860	SCHEMBL4887380			C18H13NO	C1C2=C(C3=C(C=C2)C=C(C=C3)N)C(=O)C4=CC=CC=C41	DMRTYMQJZOEWSD-UHFFFAOYSA-N	No	3.9	259.1	0
20472541	SCHEMBL11045442			C8H12Br4	C1CCC(CC1)C(C(Br)(Br)Br)Br	RSNWTYLUIPARFX-UHFFFAOYSA-N	No	5.8	427.763	0
20213807	SCHEMBL37479			C9H15N5O3	CC(C(C1=CN=C2C(NC(NC2=N1)N)O)O)O	RSBHTDDDFMWYDB-UHFFFAOYSA-N	No	-3	241.117	0
20111922	SCHEMBL1001259			C16H12O3	COC1=C(C(=O)C2=CC=CC=C2O1)C3=CC=CC=C3	HVSVZCQKJSROSY-UHFFFAOYSA-N	No	3.7	252.079	0
20096867	22114-98-3			C8H10O4	C1=CC(=C(C=C1OCCO)O)O	PHQLJJDZSBOVQD-UHFFFAOYSA-N	No	1.1	170.058	0
20329954	SCHEMBL11441616			C10H15NO2	CCC(CC1=CC(=C(C=C1)O)O)N	ZVTVIPHSXNUZQH-UHFFFAOYSA-N	No	0	181.11	0
20094215	Pyrido[1,2-a]pyrimidine			C8H8N2	C1C=CN=C2N1C=CC=C2	VFMCUTPRJLZEEW-UHFFFAOYSA-N	No	0.5	132.069	0
20438346	SCHEMBL932028			C5H7N3O	C1C=CN=CN1C(=O)N	DOBFOLLNWCYUKU-UHFFFAOYSA-N	No	-1	125.059	0
20214784	aminoborylmethanoic acid			CH3BNO2	[B](C(=O)O)N	ZWUQIRXDPRAFOR-UHFFFAOYSA-N	No	NA	72.026	0
20164011	SCHEMBL204443			C6H14O4	CC(COCC(CO)O)O	WQYPVEKEHDLOBS-UHFFFAOYSA-N	No	-1.5	150.089	0
20428341	1-Phenylquinoxaline-2(1H)-one			C14H10N2O	C1=CC=C(C=C1)N2C3=CC=CC=C3N=CC2=O	GFZURTHPGYNOOL-UHFFFAOYSA-N	No	2.3	222.079	0
20295801	NA			C3H9N3O	C1COC(N1)NN	UPBHVTIMOQJVKG-UHFFFAOYSA-N	No	-1.5	103.075	0
20063638	SCHEMBL726981			C7H10O7	CC(C(=O)OC(CC(=O)O)C(=O)O)O	UURYKQHCLJWXEU-UHFFFAOYSA-N	No	-1	206.043	0
20144846	Formyl azide			CHN3O	C(=O)N=[N+]=[N-]	XJRPXNWUCVZVJP-UHFFFAOYSA-N	No	1.1	71.012	0
20068539	thienylcyclohexylpiperidine			C15H23NS	C1CCC(CC1)N2CCCCC2C3=CC=CS3	BBCHKZRHRVJNLV-UHFFFAOYSA-N	No	4.2	249.155	0
20054887	hygromycin b			C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-NZSRVPFOSA-N	No	-6.6	527.233	0
20055400	UNII-Q0108737R7			C18H28N2O4S	CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O	PYHRZPFZZDCOPH-GGTCEIRZSA-N	Yes	NA	368.177	0
20105830	artemisinin			C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-BHQSRUDESA-N	No	2.8	282.147	0
20055135	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-JIIHXHDGSA-N	No	2.7	507.262	0
20205114	Dobutamine hydrobromide			C18H24BrNO3	CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O.Br	QMCDOYGKCFLHBO-UHFFFAOYSA-N	Yes	NA	381.094	0
20054835	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-TZJWZIBYSA-N	No	3.1	298.178	0
20055528	peplomycin sulfate			C61H90N18O25S3	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C)C7=CC=CC=C7)O.OS(=O)(=O)O	ZHHIHQFAUZZMTG-HBTICLRTSA-N	Yes	NA	1570.549	0
20056604	UNII-RHH3W8F1CO			C18H22I3N3O8	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(C=O)C(C(C(CO)O)O)O)I)N(C)C(=O)C)I	DTZMSDADRKLCQE-RFMXWLSYSA-N	No	-1.9	788.854	0
20055121	TETRODOTOXIN			C11H17N3O8	C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O	CFMYXEVWODSLAX-HUILCFQTSA-N	No	-5.9	319.102	0
20055314	Levonordefrin hydrochloride			C9H14ClNO3	CC(C(C1=CC(=C(C=C1)O)O)O)N.Cl	YRJLEOWRVNBAOI-WFZUHFMFSA-N	Yes	NA	219.066	0
20054915	Fluocortolone caproate	D04219		C28H39FO5	CCCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3C2CC(C4=CC(=O)C=CC34C)F)O)C)C	WHZRCUIISKRTJL-YTZKRAOUSA-N	No	4.9	474.278	0
20056601	133-51-7			C7H20NO9Sb	CNCC(C(C(C(CO)O)O)O)O.O[Sb](=O)(O)O	UVSOMUCYKCLPNG-OVHUINQISA-K	Yes	NA	383.018	0
20056518	CYTISINE HYDROCHLORIDE			C11H15ClN2O	C1C2CNCC1C3=CC=CC(=O)N3C2.Cl	NNYPHEBIGWBCNH-OULXEKPRSA-N	Yes	NA	226.087	0
20055515	Sisomicin sulfate			C38H84N10O34S5	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	CIKNYWFPGZCHDL-UYIUNSPHSA-N	Yes	NA	1384.375	0
20331539	Nitrosomethylnitroguanidine			C2H5N5O3	C(N=O)N(C(=N)N)[N+](=O)[O-]	ZDLJBIHLNFJTIS-UHFFFAOYSA-N	No	-1.2	147.039	0
20056951	glycerylmonooleate			C21H38O5	CCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(CO)O	MFIQBAKSQYMQQX-KTKRTIGZSA-N	No	6.1	370.272	0
20054948	Isepamicin			C22H43N5O12	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O	UDIIBEDMEYAVNG-LZSNBCOPSA-N	No	-6.9	569.291	0
20056814	gamma-Oryzanol			C40H58O4	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C	FODTZLFLDFKIQH-URAFZKBNSA-N	No	12.1	602.434	0
20055510	Seocalcitol			C30H46O3	CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	LVLLALCJVJNGQQ-VCEWRGPYSA-N	No	5.8	454.345	0
20358988	NP-59			C27H45IO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=C3CCC(C4)O)CI)C	QJHZPCLORSPENH-UHFFFAOYSA-N	No	8.8	512.252	0
20330366	dimethylammonium formate			C3H9NO2	C[NH2+]C.C(=O)[O-]	MRQFCJJRLCSCFG-UHFFFAOYSA-N	Yes	NA	91.063	0
20054823	alpha-amanitin			C39H54N10O14S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	CIORWBWIBBPXCG-NUCBJAHASA-N	No	-4.4	918.354	0
20054942	hygromycin b			C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-UKKLBUEASA-N	No	-6.6	527.233	0
20055345	Ociltide			C31H40N6O7S	C1CSC(=O)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(CCCCNC=O)NC(=O)C(CC3=CC=C(C=C3)O)N	RQBSKKBNALPMSL-HLMSNRGBSA-N	No	1.4	640.268	0
20055288	Vitexin-2-O-rhamnoside			C27H30O14	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	LYGPBZVKGHHTIE-NQQFNCMQSA-N	No	-0.9	578.164	0
20055804	Carboxyatractyloside			C31H46O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O	AQFATIOBERWBDY-LNQSNDDKSA-N	No	0.8	770.213	0
20055083	Cobamamide			C72H100CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	OAJLVMGLJZXSGX-CXGXMSGESA-L	Yes	NA	1578.658	0
20054919	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-LVKRKGINSA-N	No	7.3	628.304	0
20056627	oleandomycin phosphate			C35H64NO16P	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C.OP(=O)(O)O	RLPCJGKQKFMBEI-JWNQHVKNSA-N	Yes	NA	785.396	0
20055093	Pengitoxin			C51H74O19	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C	JDYLJSDIEBHXPO-ALNZGLKXSA-N	No	3.9	990.482	0
20111867	2-Fluoro-2-deoxy-D-mannose			C6H11FO5	C(C(C(C(C(C=O)F)O)O)O)O	AOYNUTHNTBLRMT-KVTDHHQDSA-N	No	-2.4	182.059	0
20463860	FG 4963			C20H26ClNO2	CN1CCC(C(C1)COC2=CC=C(C=C2)OC)C3=CC=CC=C3.Cl	ORJNLCKHRRUOMU-UHFFFAOYSA-N	Yes	NA	347.165	0
20056430	Metaflumizone			C24H16F6N4O2	C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N	MIFOMMKAVSCNKQ-UHFFFAOYSA-N	No	6.2	506.118	0
20055409	Levoxadrol HCl	D04722		C20H24ClNO2	C1CCNC(C1)C2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4.Cl	GYPWNVSWCIMIHQ-VOMIJIAVSA-N	Yes	NA	345.15	0
20407245	oleandomycin			C35H61NO12	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	RZPAKFUAFGMUPI-MRJOUTSESA-N	No	2.6	687.419	0
20055564	TIAMULIN FUMARATE			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-QSRIOGSGSA-N	Yes	NA	609.334	0
20333624	UNII-67656KJH8M			C6H8FNO	C1=CC(=CN=C1)CO.F	NMZZYGAYPQWLGY-UHFFFAOYSA-N	Yes	NA	129.059	0
20055419	Berefrine			C14H21NO2	CC(C)(C)C1N(CC(O1)C2=CC(=CC=C2)O)C	ORIOFGXXYYXLNY-UEWDXFNNSA-N	No	3	235.157	0
20055920	Dinophysistoxin 1			C45H70O13	CC1CCC2(C(CCCO2)C)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	CLBIEZBAENPDFY-HNXGFDTJSA-N	No	3.8	818.482	0
20055099	Streptogramin B			C45H54N8O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C	YGXCETJZBDTKRY-KSJFPAFDSA-N	No	2.8	866.396	0
20054813	Aconine	C19990		C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-JIOYIOPFSA-N	No	-2.5	499.278	0
20055989	Ganoderic acid H			C32H44O9	CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C	YCXUCEXEMJPDRZ-YIRLAGBYSA-N	No	2.6	572.299	0
20056308	Silydianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-TZSXPPMOSA-N	No	0.8	482.121	0
20056559	6-O-b-D-Glucopyranosyl-D-glucose			C12H22O11	C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O	AYRXSINWFIIFAE-UDKQPYHCSA-N	No	-5	342.116	0
20056077	Koumine			C20H22N2O	CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C	VTLYEMHGPMGUOT-PVLJVBAISA-N	No	2.5	306.173	0
20268922	30953-65-2			C7H9Cl2N	CNC1=CC=C(C=C1)Cl.Cl	IOZPHXLDIMSTRH-UHFFFAOYSA-N	Yes	NA	177.011	0
20267671	Octa-2,4,6-trienoic acid			C8H9O2-	CC=CC=CC=CC(=O)[O-]	IAAPVNQZSBLWKH-ICDJNDDTSA-M	No	2.6	137.06	-1
20055437	Tocinoic acid			C30H44N8O10S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)O)CC(=O)N)CCC(=O)N	ITRWUGOBSKHPTA-WYGHCFQGSA-N	No	-4.7	740.262	0
20055919	Lantadene C			C35H54O5	CCC(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C	KVXZSWTXYDUXID-INIFWYTLSA-N	No	8	554.397	0
20055381	Acovenoside A			C30H46O9	CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)O)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)O	DKYDBQQIQAPGMH-XGOVAQEESA-N	No	1.1	550.314	0
20106599	AKOS003669954			C10H16N2O	CC1=C(C(=NC(=N1)CC(C)C)C)O	IPULBKKJHWAXKX-UHFFFAOYSA-N	No	2.3	180.126	0
20594499	SCHEMBL200706			C27H46O2	CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	IOWMKBFJCNLRTC-BBNSVDJJSA-N	No	7	402.35	0
20709120	SCHEMBL136324			C19H30O5S	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O	ZMITXKRGXGRMKS-QRIARFFBSA-N	No	3.3	370.181	0
20822599	744984-09-6		HMDB0041789	C8H8O6S	COC1=C(C=CC(=C1)C=O)OS(=O)(=O)O	OUIKMDRGUNIXSP-UHFFFAOYSA-N	No	0.4	232.004	0
20848931	(R)-3-hydroxy-2-methylpropanoate			C4H7O3-	CC(CO)C(=O)[O-]	DBXBTMSZEOQQDU-GSVOUGTGSA-M	No	0.3	103.04	-1
20980918	60325-46-4			C23H31NO7S	CS(=O)(=O)NC(=O)CCCC=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O	UQZVCDCIMBLVNR-UHFFFAOYSA-N	No	1.5	465.182	0
20764060	Stannous fluoborate			C9H13NO2	C1CC=C(C=C1)CC(C(=O)O)N	LCALOJSQZMSPHJ-QMMMGPOBSA-N	No	-1.6	167.095	0
20604008	SCHEMBL305328			C18H24O5S	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(C4)OS(=O)(=O)O	LWIWLIRCYGKRAH-YBKZPFIESA-N	No	1.8	352.134	0
20849398	STIGMASTANOL			C29H52O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C	LGJMUZUPVCAVPU-XRMRLTDLSA-N	No	10.2	416.402	0
20638744	SCHEMBL380489			C9H18O8	C(C1C(C(C(C(O1)C(C(CO)O)O)O)O)O)O	GKVQPWWCDQIXGN-HEXKMSORSA-N	No	-3.4	254.1	0
20640059	tyrosine hydroperoxide			C9H11NO4	C1=CC(=CC=C1CC(C(=O)OO)N)O	BPMLCJYPKXPIMS-QMMMGPOBSA-N	No	-0.1	197.069	0
20586507	phosphogluconic acid			C6H13O10P	C(C(C(C(C(C(=O)O)OP(=O)(O)O)O)O)O)O	NFBQIWJDUKFHJP-SQOUGZDYSA-N	No	-4.5	276.025	0
20831660	20-HYDROXYECDYSONE			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-SASGHFKCSA-N	No	0.5	480.309	0
20591840	Methylendiglyoxal			C5H4O4	C(C(=O)C=O)C(=O)C=O	KUJUZIXUQKRHJJ-UHFFFAOYSA-N	No	-0.9	128.011	0
20780801	SCHEMBL167681			C14H24N2O9	CC(C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	ICMUIFDBEVJCQA-ONXSFVFXSA-N	No	-2.3	364.148	0
20678339	SCHEMBL1694416			C15H23N5O3	C1=CC=C(C=C1)C(=O)NCCNC(CCCN=C(N)N)C(=O)O	MBLBNYZSCFZQHW-LBPRGKRZSA-N	No	-2.7	321.18	0
20606571	SCHEMBL3174603			C19H38N2O3	CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)OC	PYVQOJRVTGUNNH-KRWDZBQOSA-N	No	4.4	342.288	0
20753382	Formamid-hydrazon			CH5N3	C(=NN)N	RFZKDTRCZMWOEI-UHFFFAOYSA-N	No	-0.9	59.048	0
20516603	SCHEMBL82574			C19H20O4	CCCCC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2C(=O)O	NCDVYJJVDGHRLO-UHFFFAOYSA-N	No	4.6	312.136	0
20603763	SCHEMBL4402769			C6H13NO6	C(C1C(C(C(C(O1)ON)O)O)O)O	RHMWVNFRRRZAAQ-GASJEMHNSA-N	No	-2.4	195.074	0
20507134	SCHEMBL11184005			C14H13N3O5S	CC1=CC(=NO1)NC(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C	SPTMROWPYQRZSX-UHFFFAOYSA-N	No	0.9	335.058	0
20769156	SCHEMBL3899334			C27H30O16	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	BISZYPSIZGKOFA-DTICSNQNSA-N	No	-1.3	610.153	0
20975315	SCHEMBL56769			C3H5Cl2N3O2	C(C(Cl)Cl)N(C(=O)N)N=O	DIMILXGLISPALV-UHFFFAOYSA-N	No	1.2	184.976	0
20845972	pregnenolone sulphate		HMDB0000774	C21H32O5S	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C	DIJBBUIOWGGQOP-OZIWPBGVSA-N	No	3.8	396.197	0
20575901	SCHEMBL62914			C4H8N2O4	C(C(C(=O)ON)N)C(=O)O	MEEOZHSHHPCTHR-REOHCLBHSA-N	No	-4.3	148.048	0
20566651	NA			C4H11P	CC(C)PC	ZCCDHRRDZKZPPO-UHFFFAOYSA-N	No	0.7	90.06	0
20760303	SCHEMBL5225530			C7H11NO8	C1(C(C(OC(C1O)OC(=O)N)C(=O)O)O)O	OTVSQNDYFGSYSL-AQKNRBDQSA-N	No	-2.3	237.048	0
20737594	Thiazole, 5-(1,1-dimethylethyl)-2-methyl-			C8H13NS	CC1=NC=C(S1)C(C)(C)C	RGSNDIIBOZGFLF-UHFFFAOYSA-N	No	3.1	155.077	0
20738132	NA			C28H27ClFN3O5	CC1=CC=CC=C1NC(=O)NC2=C(C=C(C=C2)CC(=O)N3CC(CC3COC4=CC=C(C=C4)C(=O)O)F)Cl	WIBDJDYXWICGSX-UHFFFAOYSA-N	No	4.7	539.162	0
20687517	NA			C11H11Cl2NO3S	C1CC(N(C1)S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C=O	RCNFUZRJMOBXFN-JTQLQIEISA-N	No	2.4	306.984	0
20565983	SCHEMBL13757992			C6H3N2O6S-	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)[O-]	KGHYRBRFQZUPSE-UHFFFAOYSA-M	No	0.1	230.971	-1
20657680	s-allyl mercaptocysteine			C6H11NO2S2	C=CCSCC(C(=O)O)NS	KUUQFNKNEJOHQX-YFKPBYRVSA-N	No	-1.1	193.023	0
20611015	2-Methoxy-17alpha-estradiol			C19H26O3	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O	CQOQDQWUFQDJMK-UPCNGNSLSA-N	No	4	302.188	0
20519204	iodohistamine			C5H8IN3	C1=C(NC=N1)CCNI	XOZBOZIQLPEVRE-UHFFFAOYSA-N	No	0.2	236.976	0
20503396	dimercaptopropansulfonsaure			C3H8O3S3	CCC(S)(S)S(=O)(=O)O	GKJQHSSYBJHANH-UHFFFAOYSA-N	No	0.7	187.964	0
20849211	SCHEMBL2712146			C18H36O	CCCCCCCCC1C(CCCO1)CCCCC	DGLFELXPDOVKHS-ZWKOTPCHSA-N	No	7.4	268.277	0
20976712	NA			C18H15NO2	CC1=C(C(=C(C(=O)N1)O)C2=CC=CC=C2)C3=CC=CC=C3	PYLYXIPSTUBSQU-UHFFFAOYSA-N	No	2.8	277.11	0
20849141	SCHEMBL14894757			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4C3(C=CC(=O)C4)C)O)C	OXNFKLZVSNMMRO-WTRBKXRVSA-N	No	7.8	400.334	0
20569227	40346-55-2			C15H13Cl3O2	CC(C)(C1=CC(=C(C=C1)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl	OQADATLUDADTND-UHFFFAOYSA-N	No	5.9	329.998	0
20542982	SCHEMBL304733			C4H9OP	CCCCP=O	WQXWXKZOUWZNBX-UHFFFAOYSA-N	No	0.4	104.039	0
20528731	SCHEMBL11126969			C6H16NS+	CC[N+](CC)(CC)S	NHEDGANUGNUUDP-UHFFFAOYSA-N	No	1.9	134.1	1
20610686	SCHEMBL1902510			C51H97NO5S	CCCCCCCCCCCCCCCC(=O)C(CS)(C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC	PCWMFXOGFBDUAL-NLXJDERGSA-N	No	21.1	835.709	0
20847865	SCHEMBL3235099			C21H36O2	CCC1CCC2C1(CCC3C2CCC4C3(C(CCC4)(O)O)C)C	SMOABXAJSKKRBL-CIQUAOMQSA-N	No	6.1	320.272	0
20515799	3,3-Dichlorovaleric acid			C5H8Cl2O2	CCC(CC(=O)O)(Cl)Cl	YVQROALGJILQLU-UHFFFAOYSA-N	No	1.8	169.99	0
20563502	SCHEMBL4533846			C4H9O6P	C(CC(=O)O)COP(=O)(O)O	BAMWOIMLXZKACE-UHFFFAOYSA-N	No	-1.7	184.014	0
20976742	2-Acetylisonicotinohydrazide			C8H9N3O2	CC(=O)C1=NC=CC(=C1)C(=O)NN	SIORQOOMTASMTL-UHFFFAOYSA-N	No	-0.8	179.069	0
20849421	cholesterol methyl ester			C28H48O	CC1CC(CC2=CCC3C4CCC(C4(CCC3C12C)C)C(C)CCCC(C)C)O	BVGHEHNDFZEERY-SEPKRSJMSA-N	No	9	400.371	0
20789975	SCHEMBL3180833			C19H29NO6	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC(C(C=O)N)C(C(CO)O)O	IYSIZHBZXDYEGD-KEZNRFRXSA-N	No	0.6	367.199	0
20751866	SCHEMBL225053			C18H24O3	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)O)O	DILDHNKDVHLEQB-GTQIRTDPSA-N	No	3.7	288.173	0
20832908	10-Hydroxymorphine			C17H19NO4	CN1CCC23C4C1C(C5=C2C(=C(C=C5)O)OC3C(C=C4)O)O	ISVKWTNAIRJURI-AKUCRQHZSA-N	No	-0.4	301.131	0
20829688	SCHEMBL4855805			C20H36O7P2	CCC(C)CCC1C(C=CC2C1(C(=CCC2(C)C)OP(=O)(O)OP(=O)(O)O)C)C	VUBJLEQTASDQMN-ZPFYTHJMSA-N	No	4.4	450.194	0
20849107	panacelan			C20H33O5-	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)[O-])O)O)O	PXGPLTODNUVGFL-YNNPMVKQSA-M	No	3.4	353.233	-1
20848883	Cefotiam hcl			C18H24ClN9O4S3	CN(C)CCN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O.Cl	SVSFIELZISOJDT-XRZFDKQNSA-N	Yes	NA	561.08	0
20838499	ILOPROST			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-QSGBCQANSA-N	No	2.8	360.23	0
20846247	Pirarubicin (Hydrochloride)			C32H38ClNO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6.Cl	ZPHYPKKFSHAVOE-YZIXBPQXSA-N	Yes	NA	663.208	0
20832894	neuromedin C			C50H73N17O11S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC(=O)N)NC(=O)CN	RWBLWXCGQLZKLK-UHFFFAOYSA-N	No	-1.8	1119.54	0
20980871	Dothiepin hydrochloride			C19H22ClNS	CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.Cl	XUPZAARQDNSRJB-UHFFFAOYSA-N	Yes	NA	331.116	0
20545680	Mistabronco			C2H6NaO3S2+	C(CS(=O)(=O)O)S.[Na+]	XOGTZOOQQBDUSI-UHFFFAOYSA-N	Yes	NA	164.966	1
20831824	HYDROCODONE BITARTRATE			C22H27NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4.C(C(C(=O)O)O)(C(=O)O)O	OJHZNMVJJKMFGX-RNWHKREASA-N	Yes	NA	449.169	0
20982145	Valproic Acid beta-D-Glucuronide			C14H24O8	CCCC(CCC)C(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O	XXKSYIHWRBBHIC-UHFFFAOYSA-N	No	1.1	320.147	0
20975696	Tonarsan			CH5AsNaO3+	C[As](=O)(O)O.[Na+]	JITOKQVGRJSHHA-UHFFFAOYSA-N	Yes	NA	162.935	1
20849088	Coproporphyrin III			C36H34N4O8-4	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)[O-])C)CCC(=O)[O-])C)CCC(=O)[O-])CCC(=O)[O-]	XNBNKCLBGTWWSD-UHFFFAOYSA-J	No	5.2	650.238	-4
20521519	Acetyltaurinate			C4H8NO4S-	CC(=O)NCCS(=O)(=O)[O-]	CXJAAWRLVGAKDV-UHFFFAOYSA-M	No	-1.7	166.017	-1
20849024	haematoporphyrin IX			C34H36N4O6-2	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)[O-])C)C(=C3C)CCC(=O)[O-])C(C)O	KFKRXESVMDBTNQ-UHFFFAOYSA-L	No	3.4	596.263	-2
20980226	5-Nitroxystearic acid			C18H35NO5	CCCCCCCCCCCCCC(CCCC(=O)O)O[N+](=O)[O-]	PJWVTPFASUDOHE-UHFFFAOYSA-N	No	7.4	345.252	0
20843171	Renzapride hydrochloride			C16H23Cl2N3O2	COC1=CC(=C(C=C1C(=O)NC2CCN3CCCC2C3)Cl)N.Cl	WYONTPMGUQWRKN-IMVWOWLCSA-N	Yes	NA	359.117	0
20839095	1,24,25-trihydroxyvitamin D3			C27H44O4	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	WFZKUWGUJVKMHC-ZAXLSTGFSA-N	No	3.9	432.324	0
20839603	UNII-JCZ353U75B			C35H43N5O9	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.C(=CC(=O)O)C(=O)O	FZRTUCBIWXGZGU-TUILHWQOSA-N	Yes	NA	677.306	0
20843174	YM-14673			C15H24N6O6	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CC(=O)N3)C(=O)N.O.O	PBRJBTQRWKJVII-MTGXZCMWSA-N	Yes	NA	384.176	0
20841871	60385-81-1			C19H26O4	CC12CCC3C(C1CC(C2=O)O)CCC4=CC(=O)CCC34CO	AWFCHTZPCGZPQD-HNZWXSIFSA-N	No	1	318.183	0
20756463	phytochelatins			C10H16N3O6S-	C(CC(=O)NC(CS)C(=O)NCC(=O)[O-])C(C(=O)[O-])[NH3+]	RWSXRVCMGQZWBV-UHFFFAOYSA-M	No	-3.2	306.076	-1
20813860	OXI 4503			C18H22O12P2	COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OP(=O)(O)O)OP(=O)(O)O	GSOXMQLWUDQTNT-AATRIKPKSA-N	No	0.8	492.059	0
20839605	Luprostiol			C21H29ClO6S	C1C(C(C(C1O)SCC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O	KFUDFIMHDRJVLV-IWQZZHSRSA-N	No	2.9	444.137	0
20744821	Kinome_866			C24H23N5O	CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CNC5=CC=CC=C54)N	YWTBGJGMTBHQTM-UHFFFAOYSA-N	No	3.7	397.19	0
20846345	meta-Toluoyl deanol			C12H17NO2	CC1=CC=CC(=C1)C(=O)OCCN(C)C	XKCIHMRHTJDUNX-UHFFFAOYSA-N	No	2.5	207.126	0
20839260	90780-52-2			C22H32O3	CCC=CCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)O	SWTYBBUBEPPYCX-NGJSVXFXSA-N	No	5.1	344.235	0
20632028	SCHEMBL6517415			C10H13FN2O7	C1=C(C(=O)NC(=O)N1C2C(C(C(C(O2)CO)O)O)O)F	YHWGRVDTEORPPJ-ZUICFHLWSA-N	No	-2.3	292.071	0
20841835	17,20-Dihydroxypregnan-3-one			C21H34O3	CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O)O	MPTVBUPVUGSWNS-XKGSWTEFSA-N	No	3.2	334.251	0
20841753	S-Pyruvylglutathione			C13H19N3O8S	CC(=O)C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	PPLZFKVEEDKGDM-YUMQZZPRSA-N	No	-4.5	377.089	0
20838264	BRUCEANTIN			C28H36O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O	IRQXZTBHNKVIRL-WYKJSYLXSA-N	No	1.7	548.226	0
20764337	HU-308			C27H42O3	CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)C2C=C(C3CC2C3(C)C)CO)OC	CFMRIVODIXTERW-UHFFFAOYSA-N	No	7.4	414.313	0
20832925	120008-53-9			C17H31N3O5	CC(C(=O)N1CCCC1C(=O)O)NC(CCCCCCCN)C(=O)O	BVFMABDUHNUCMQ-HPNRGHHYSA-N	No	-3.8	357.226	0
20975216	Isosteviol			C20H30O3	CC12CCC3C4(CCCC(C4CCC3(C1)CC2=O)(C)C(=O)O)C	KFVUFODCZDRVSS-LBWIARQKSA-N	No	4.3	318.219	0
20981824	53244-10-3			C14H20N2O3S	CCOC(=NS(=O)(=O)C1=CC=C(C=C1)C)N2CCCC2	GWGLVSHSBKMPKC-UHFFFAOYSA-N	No	2.8	296.119	0
20835850	NSC611615			C28H22NNaO6P+	CC1C2=CC=CC=C2CN3C1=C4C(=C3)C(=O)C5=C(C4=O)C=CC=C5OP(=O)(O)OCC6=CC=CC=C6.[Na+]	PSOVPQYKBDYKJN-UHFFFAOYSA-N	Yes	NA	522.108	1
20832922	Arphamenine A			C16H25ClN4O3	C1=CC=C(C=C1)CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O.Cl	HMGUILIKOXYYFP-UHFFFAOYSA-N	Yes	NA	356.162	0
20838284	BUCAINIDE MALEATE			C25H39N3O4	CCCCCCN1CCN(CC1)C(=NCC(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O	GRQHZPQLVLZJHM-BTJKTKAUSA-N	Yes	NA	445.294	0
20839151	4-(2-Hydroxyethoxy)retinoic acid			C22H32O4	CC1=C(C(CCC1OCCO)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	KGUPBZFUFPBYHY-JZBYXWTFSA-N	No	4.3	360.23	0
20838116	UNII-Q3B1Y93C1S			C18H38FN	CCCCCCCCC=CCCCCCCCCN.F	QGSCPWWHMSCFOV-KVVVOXFISA-N	Yes	NA	287.299	0
20838642	UNII-6ET4K804XA			C20H19Cl2NO3	CC(C(CC1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)NC(=O)C=CC(=O)O	NKPCAAMLVDTZOB-KHPPLWFESA-N	No	4.7	391.074	0
20832936	Metkephamid acetate (ester)			C31H42N6O7S	CC(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C(CCSC)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)OC(=O)C)N	PRTBXHKXQNGVQR-DCSNJQJVSA-N	No	1	642.284	0
20848988	Allocholate			C24H39O5-	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	BHQCQFFYRZLCQQ-PGHAKIONSA-M	No	4.2	407.28	-1
20839348	Tetracosapentaenoic acid			C24H38O2	CCCCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O	KXVFBCSUGDNXQF-DZDBOGACSA-N	No	9.6	358.287	0
21149973	U 82208E			C20H36N2O3S	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	ALOBUEHUHMBRLE-HXUWFJFHSA-N	No	4	384.245	0
21226166	2,3-diamino-benzidine			C12H14N4	C1=CC(=CC=C1C2=C(C(=C(C=C2)N)N)N)N	GPDSDIPDQRRHPV-UHFFFAOYSA-N	No	0.8	214.122	0
21309753	SCHEMBL8697			C5H10N2O4	C(CC(=O)ON)C(C(=O)O)N	DFRUPNBMZPUAJE-VKHMYHEASA-N	No	-4.1	162.064	0
21123987	SCHEMBL1246125			C15H14O2	C1CC(OC2=CC=CC=C21)(C3=CC=CC=C3)O	JGDWYKQLFQQIDH-UHFFFAOYSA-N	No	3	226.099	0
21117913	SCHEMBL870765			C24H16N2O6S2	C1=CC=C(C=C1)C2=C3C=CC4=C(C(=C(N=C4C3=NC=C2)S(=O)(=O)O)S(=O)(=O)O)C5=CC=CC=C5	HZZQDMGIGCTARB-UHFFFAOYSA-N	No	3.5	492.045	0
21124360	4,5-Dihydrocortisol			C21H32O5	CC12CCC(=O)CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	ACSFOIGNUQUIGE-QDJWGHJLSA-N	No	2.1	364.225	0
21043551	2-O-methoxyethyl ribose			C8H16O6	COCCOC(C=O)C(C(CO)O)O	WYGGONZRIKQSRE-GJMOJQLCSA-N	No	-2.4	208.095	0
21024724	SCHEMBL5969071			C27H35N3O6S	CCOC(=O)CN(C1=CC=CC=C1)C(=O)C(CSCC2=CC=CC=C2)NC(=O)CCC(C(=O)OCC)N	RFTDYYBUVYEWCR-GOTSBHOMSA-N	No	2.8	529.225	0
21147181	SCHEMBL36818			C10H12ClN5O3	C1C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O	PTOAARAWEBMLNO-YSLANXFLSA-N	No	0.8	285.063	0
21120595	4-Borono-2-fluorophenylalanine			C9H11BFNO4	B(C1=CC(=C(C=C1)CC(C(=O)O)N)F)(O)O	GGGVVBGRTWMSPX-QMMMGPOBSA-N	No	NA	227.077	0
21458441	TETRADECANEDIAMIDE			C14H28N2O2	C(CCCCCCC(=O)N)CCCCCC(=O)N	MJUDKYVSUQWNTB-UHFFFAOYSA-N	No	3	256.215	0
21044043	Hydroxy Tyrosol -Acetate			C11H15NO4	CC(=O)OC1=CC=C(C=C1)CC(C(O)O)N	PDUBEYYOJRNXKB-JTQLQIEISA-N	No	-0.1	225.1	0
21326740	NA			C5H7NO2	CN1C(=CC=C1O)O	SOMWXAGKGJYSQG-UHFFFAOYSA-N	No	0.6	113.048	0
21225237	oxydiazoline			C3H6N2O	C1CN(N=C1)O	FKBFLMAMNNKUPJ-UHFFFAOYSA-N	No	-0.5	86.048	0
21116788	SCHEMBL1287099			C6H15N4O5P	C(CC(C(=O)O)NP(=O)(O)O)CN=C(N)N	QEKLMEUEDBZQLC-BYPYZUCNSA-N	No	-3	254.078	0
21356889	SCHEMBL2512333			C4H7O4P	CCC(C(=O)O)P(=O)=O	DXAYGPJQDHKNAO-UHFFFAOYSA-N	No	-0.7	150.008	0
21120115	SCHEMBL159617			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)O)O)C)C	UXFVRWPSABSGRQ-BRAIFALHSA-N	No	7.6	402.35	0
21226287	3,4-bis(2-ethylhexyl)phthalate			C24H36O4-2	CCCCC(CC)CC1=C(C(=C(C=C1)C(=O)[O-])C(=O)[O-])CC(CC)CCCC	XZYRJVLKSRQAGD-UHFFFAOYSA-L	No	9.8	388.261	-2
21353507	SCHEMBL3944818			C13H15NO8S	C1=CC2=C(C(=C1)C3C(C(C(C(O3)CO)O)O)O)S(=O)(=O)NC2=O	BDSJTPMQPPOJNP-ZKKRXERASA-N	No	-2.1	345.052	0
21308117	SCHEMBL131399			C10H13FN2O6	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(O)F	MKKUNUHCFOLYDK-LQBCMXCNSA-N	No	-1.7	276.076	0
21117612	SCHEMBL239011			C12H14O4	CCCCC(=O)OC(=O)C1=CC=CC=C1O	KUQQYPSWYTULKU-UHFFFAOYSA-N	No	3.5	222.089	0
21118332	1-(5-(1,1,2,2-Tetrahydroxybutyl)-1H-imidazol-2-yl)ethanone			C9H14N2O5	CCC(C(C1=CN=C(N1)C(=O)C)(O)O)(O)O	MHCVKFWMTNACDO-UHFFFAOYSA-N	No	-2	230.09	0
21120725	140455-97-6			C18H20O6	COC1=CC(=C(C=C1C2CC3=C(C(=C(C=C3)O)O)OC2)OC)OC	ZRLWPQMAJQKTFX-UHFFFAOYSA-N	No	2.9	332.126	0
21116219	p-hydroxycholesterol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-ZDGKCOCWSA-N	No	7.4	402.35	0
21117313	4-(phenylmethyl)oxadiazole			C9H8N2O	C1=CC=C(C=C1)CC2=CON=N2	WKMHGUGKKDNEQH-UHFFFAOYSA-N	No	1.8	160.064	0
21309242	SCHEMBL872999			C9H16O9	CC(C(=O)O)OC(=O)C(C(C(C(CO)O)O)O)O	YGZRIKTWJWNZEX-XHQAPYKUSA-N	No	-3	268.079	0
21123848	cholestane-3,7,12-triol			C27H48O3	CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	RIVQQZVHIVNQFH-OICPEAPYSA-N	No	6.7	420.36	0
21492323	Sulfanilid			C6H6NO2S-	C1=CC=C(C=C1)NS(=O)[O-]	CNEQMTSMAJPKCH-UHFFFAOYSA-M	No	0.9	156.012	-1
21470343	SCHEMBL2552726			C7H14O5	CC(CC(=O)OCC(CO)O)O	CBTHKODKAPVTNY-UHFFFAOYSA-N	No	-1.3	178.084	0
21117680	SCHEMBL248173			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(C(CCC4)O)C)C	DUGQRYZRHIVADK-GGLGBZJVSA-N	No	7.7	402.35	0
21311250	SCHEMBL788626			C19H23N5O4	CC(C)OC(C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C4=CC=CC=C4	QWTUSCVAJLPFTN-MFBJYVJQSA-N	No	1.3	385.175	0
21337710	SCHEMBL201700			C22H31NO2	CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C#N	VSBHRRMYCDQLJF-BFBPOFOUSA-N	No	3.4	341.235	0
21118337	3'-Amino-3'-deoxythymidine			C10H15N3O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N	ADVCGXWUUOVPPB-SPDVFEMOSA-N	No	-1	241.106	0
21295036	diacetyl-succinate			C8H10O6	CC(=O)OC(=O)CCC(=O)OC(=O)C	IUNKQCVQYBZFPZ-UHFFFAOYSA-N	No	-0.6	202.048	0
21356471	SCHEMBL2129020			C12H13N5O6	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)(CO)C=O)(C=O)O)O	ZPNJGDKRKAXRPV-BWWFWGKFSA-N	No	-2.7	323.087	0
21136177	NA			C16H19N2OS+	CC1=CC=C(C=C1)C(=O)C[N+]2=C(SC3=C2CCCC3)N	OLTZHXYLLRJLST-UHFFFAOYSA-O	No	3.7	287.122	1
21120266	SCHEMBL3363941			C23H28O3	CC#CC1(CCC2C1(CC(C3C2C=C(C4=CC(=O)C=CC34C)C)O)C)O	UFZKDKHLKHEFGA-DKKXLXRXSA-N	No	2.5	352.204	0
21119822	NA			C16H20O5	CCC(CCC(=O)C)CC1=CC=CC(=C1C(=O)O)C(=O)O	OQQSKEQMHGIPDD-UHFFFAOYSA-N	No	2.6	292.131	0
21121674	SCHEMBL16225897			C26H46O5	CC(CCC(C(C)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	UBCPEZWGUOSYHO-UDEMCYCQSA-N	No	3.6	438.335	0
21226234	4424-25-3			C11H14O2	CC1=CC(=C(C=C1)C(C)C)C(=O)O	QBKDXLCGQACZKB-UHFFFAOYSA-N	No	3.2	178.099	0
21281702	iminobenzoquinone			C6H5NO2	C1C(=O)C=CC(=O)C1=N	KJFSPOVZVRDQAX-UHFFFAOYSA-N	No	-0.4	123.032	0
21321822	1-octyl-3-methyl imidazole			C12H24N2	CCCCCCCCN1CN(C=C1)C	KTUWFYALZIAAGE-UHFFFAOYSA-N	No	4	196.194	0
21309489	SCHEMBL1261490			C24H29NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O	CRWVOYRJXPDBPM-CJXISONYSA-N	No	-2.5	475.184	0
21317878	NA			C8H18O5S	CCCCCCC(COS(=O)(=O)O)O	BNUXFTOPZPZJMF-UHFFFAOYSA-N	No	1.4	226.087	0
21123163	3,16,19-Trihydroxy-5-androsten-17-one			C19H28O4	CC12CCC3C(C1CC(C2=O)O)CC=C4C3(CCC(C4)O)CO	DAFZPRAMJKYZNI-PMIQAHKFSA-N	No	1.5	320.199	0
21151034	143134-35-4			C6H3FN2O7S	C1=CC(=C(C(=C1[N+](=O)[O-])F)[N+](=O)[O-])S(=O)(=O)O	GZXDQFCBBYDERL-UHFFFAOYSA-N	No	0.4	265.964	0
21118881	L-Lysine 2-aminoethyl ester			C8H19N3O2	C(CCN)CC(C(=O)OCCN)N	RHMJDCIYQZFNMK-ZETCQYMHSA-N	No	-1.6	189.148	0
21115108	NA			C17H20N6O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C3=CN(C=CC3)C)N=[N+]=[N-]	XUUPZVLCORYPPM-ILMHWDKJSA-N	No	1.4	388.15	0
21347800	3-formylacetylacetone			C6H8O3	CC(=O)CC(=O)CC=O	NVBJELVUQIDITN-UHFFFAOYSA-N	No	-0.6	128.047	0
21062558	AK161427			C14H12F3N3O5	C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F	ZLHZLMOSPGACSZ-UHFFFAOYSA-N	No	2.8	359.073	0
21252527	Sumanirole			C11H13N3O	CNC1CC2=C3C(=CC=C2)NC(=O)N3C1	RKZSNTNMEFVBDT-UHFFFAOYSA-N	No	0.4	203.106	0
21158590	9-Hydroxylinoleic acid			C18H32O3	CCCCCC=CCC=C(CCCCCCCC(=O)O)O	JDOLBVXUTAGQDQ-LZOINSICSA-N	No	5.8	296.235	0
21355375	SCHEMBL5758028			C27H24F3N3O3	CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)CC(C3=CC=CC=C3)N)C4=C(C(=CC=C4)OC)F	CJUWBZDJMYYRDG-UHFFFAOYSA-N	No	3.8	495.177	0
21246074	SCHEMBL159440			C8H20NO5P+2	C[N+](C)(C)CCO[P+](=O)OCC(CO)O	LEWSFIROUVAVLQ-UHFFFAOYSA-N	No	-1.3	241.108	2
21037713	CHEMBL404249			C21H23N3O5	CCC(C1=CC=C(O1)C)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C	RXIUEIPPLAFSDF-UHFFFAOYSA-N	No	3.1	397.164	0
21079888	SCHEMBL7213573			C16H25NO3	CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)OO	JMWXAYRDYORATF-ZBFHGGJFSA-N	No	2.7	279.183	0
21069732	SCHEMBL1573050			C12H15IN4O4	CC1(C(C(OC1N2C=C(C3=C2N=CN=C3N)I)CO)O)O	VDPOJGOZLKLNFY-YUTYNTIBSA-N	No	-0.5	406.014	0
21190979	SCHEMBL7391212			C6H10O2	CC(C)(CC=O)C=O	FAPGBNMXFSUCGA-UHFFFAOYSA-N	No	0	114.068	0
21188867	Benzoinol		HMDB0135183	C14H12O3	C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2O)O	OLLYCOOWDLNUFD-UHFFFAOYSA-N	No	2.3	228.079	0
21351368	NA			C18H20FN3O5	CC1COC2=C3[N+]1(C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O)[O-]	PJOQXZCMWWHFDP-USNSHUAOSA-N	No	-1.2	377.139	0
21462604	NA			C3H5ClO3	CC(O)OC(=O)Cl	ZBRMQUTUWSTQKD-UHFFFAOYSA-N	No	1	123.993	0
21276947	SCHEMBL468058			C7H9NO2	CN1CC(=CC=C1)C(=O)O	YCABHAGDPZAUBJ-UHFFFAOYSA-N	No	0.5	139.063	0
21120153	SCHEMBL1653699			C27H46O5	CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	CNWPIIOQKZNXBB-CISORKJYSA-N	No	5.2	450.335	0
21146982	quinoline-2-sulfonamide			C9H8N2O2S	C1=CC=C2C(=C1)C=CC(=N2)S(=O)(=O)N	URMKWAIIKFEUKR-UHFFFAOYSA-N	No	0.6	208.031	0
21176162	hydroxy(mercapto)imidazole			C3H4N2OS	C1=C(NC(=S)N1)O	UJFYIJMRDOVBTA-UHFFFAOYSA-N	No	-0.4	116.004	0
21467423	3693-20-7			C7H9N3	CC1=CC=CC=C1N=NN	XDAOHSWNTUSNAB-UHFFFAOYSA-N	No	2.2	135.08	0
21155400	SCHEMBL2991432			C4H9NO2S2	CSNC(CS)C(=O)O	PCSRHMRNMQQORE-VKHMYHEASA-N	No	-2.1	167.007	0
21120648	134249-05-1			C26H22N6O3	C1C(C(OC1N2C3=C(C(=NC=N3)N)N=C2NC4=CC5=C6C(=C4)C=CC7=C6C(=CC=C7)C=C5)CO)O	RRAWMVYBOLJSQT-XUVXKRRUSA-N	No	4.1	466.175	0
21139953	3beta-Hydroxypregnan-20-one			C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-JITSNLRCSA-N	No	4.9	318.256	0
21269504	Bonefos			CH4Cl2NaO6P2+	C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl.[Na+]	FJXQZKHJWBPUJG-UHFFFAOYSA-N	Yes	NA	266.876	1
21146529	Tenofovir hydrate	D06074		C9H16N5O5P	CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(O)O.O	PINIEAOMWQJGBW-FYZOBXCZSA-N	Yes	NA	305.089	0
21285367	Somsanit			C4H8NaO3+	C(CC(=O)O)CO.[Na+]	XYGBKMMCQDZQOZ-UHFFFAOYSA-N	Yes	NA	127.037	1
21159502	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-GZNQHYONSA-N	No	6	622.408	0
21117951	U-73122			C29H40N2O3	CC12CCC3C(C1CCC2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC	LUFAORPFSVMJIW-TVPWDVAVSA-N	No	4	464.304	0
21116248	Androst-16-en-3-one			C19H28O	CC12CCC3C(C1CC=C2)CCC4C3(CCC(=O)C4)C	HFVMLYAGWXSTQI-OJEXMJBDSA-N	No	4.9	272.214	0
21192315	Dithiocarb			C5H11NNaS2+	CCN(CC)C(=S)S.[Na+]	IOEJYZSZYUROLN-UHFFFAOYSA-N	Yes	NA	172.023	1
21145278	Farnesylpyrophosphate			C15H25O7P2-3	CC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C)C)C	VWFJDQUYCIWHTN-UHFFFAOYSA-K	No	2.3	379.108	-3
21158509	UNII-EMS84N8S7Y			C29H35N3O10	CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	FUYUWMZGKBNTIB-VMTAUMJGSA-N	Yes	NA	585.232	0
21150909	Stilphostrol			C18H22NaO8P2+	CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)O)C2=CC=C(C=C2)OP(=O)(O)O.[Na+]	PSCCMCIRPZMNQK-ZAGWXBKKSA-N	Yes	NA	451.069	1
21121303	UNII-R6DXU4WAY9	D01984		C34H42MgN6O9S2	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.O.O.O.[Mg+2]	VEVZQDGATGBLIC-OXLUMUBXSA-N	Yes	NA	766.231	0
21125192	65147-21-9			C30H37N7O5	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4	LATXIQYQVGEJJC-HJOGWXRNSA-N	No	1	575.286	0
21118313	105026-50-4			C30H35NO11	CCC1(CC(C2=C(C3=C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)O)N6CCOCC6)O	OPBPMGYBSDKJBT-MTBDYWMISA-N	No	2.1	585.221	0
21118312	Idarubicinol			C26H29NO9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(C)O)O)N)O	KMIBSUUWQWSRQV-BAYOIBAISA-N	No	1.8	499.184	0
21322073	tetranor-PGEM			C16H24O7	C1C(C(C(C1=O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O	ZJAZCYLYLVCSNH-UHFFFAOYSA-N	No	-0.6	328.152	0
21202952	GTPL4208			C20H13Cl2N2O3-	C1CN(C(=O)C1=CC2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)[O-])C4=CC=CC=C4	VDIRQCDDCGAGET-DHZHZOJOSA-M	No	5.3	399.03	-1
21121228	123774-76-5			C18H28N2O3	CCCCOC1=C(C=C(C=C1)CC2CNC(=O)N2)OCCCC	OUEIGBAXTBIGJP-UHFFFAOYSA-N	No	3.6	320.21	0
21159160	Kaempferitrin			C27H30O14	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	PUPKKEQDLNREIM-SLVXTXDOSA-N	No	-0.1	578.164	0
21348140	CABAZITAXEL			C45H57NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-UHFFFAOYSA-N	No	2.7	835.378	0
21125162	Asi-222			C29H45NO7	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)N	IDPDVBWYOPBDLZ-BEVFCYNPSA-N	No	1.8	519.32	0
21138371	N6-Cyclopentyladenosine			C15H21N5O4	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SQMWSBKSHWARHU-CGEWXTDFSA-N	No	0.9	335.159	0
21121369	BW-A1183U			C12H15N5O7	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)N=[N+]=[N-])O)CCC(=O)O	ZKNPPJXSXOEVON-PNHWDRBUSA-N	No	-1.5	341.097	0
21155516	Daphnane			C22H37N	CCCC12C3CCCC34CCC5C1(CCC(C2N4C5)C(C)C)C	CGPFADLKIPZYRE-HRXWASAYSA-N	No	6.1	315.293	0
21158560	Diallylnortoxiferine			C44H50N4O2+2	C=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16	MUQUYTSLDVKIOF-CHJKCJHBSA-N	No	3.1	666.393	2
21065046	Calcofluor White			C40H42N12O10S2-2	C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)[O-])S(=O)(=O)[O-]	CNGYZEMWVAWWOB-VAWYXSNFSA-L	No	3.3	914.259	-2
21120116	123018-34-8			C20H38N2O	CCCC1(CCC2(CC1)CCN(C2)CCC(=O)N(C)C)CCC	KQKVCZQOVVBOEE-UHFFFAOYSA-N	No	4.9	322.298	0
21114913	Triletide			C27H31N5O5	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)OC	ZHAGGRWTJXROKV-HJOGWXRNSA-N	No	2.3	505.233	0
21115138	Jatrorrhizine chloride			C20H21ClNO4+	COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.Cl	JKMUUZMCSNHBAX-UHFFFAOYSA-O	Yes	NA	374.116	1
21120670	Benzenesulfonic acid,2,5-diisothiocyanato-			C8H3N2O3S3-	C1=CC(=C(C=C1N=C=S)S(=O)(=O)[O-])N=C=S	GAZYMQNPYHXJCK-UHFFFAOYSA-M	No	3.4	270.931	-1
21083086	3'-p-Hydroxy Paclitaxel			C47H51NO15	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=C(C=C5)O)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	XKSMHFPSILYEIA-UHFFFAOYSA-N	No	2.1	869.326	0
21121322	Methyl 11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate			C23H30O7	CC12CC(C3C(C1CC(C2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=CC34C)O	SNIXVWCOGOOOGH-QFXFJCJMSA-N	No	1.1	418.199	0
21121106	120716-81-6			C37H57N3O7S	CCCCC(C(=O)NC(CC(C(CN1CCOCC1)O)O)C2CCCCC2)NC(=O)C(CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)CC	KWZQSSZGRAYHPC-UHFFFAOYSA-N	No	4.9	687.392	0
21121227	108131-97-1			C9H10N2O5	C1CC(CC2=C1NNC2=O)(C(=O)O)C(=O)O	JGVHSSOIVVLKHG-UHFFFAOYSA-N	No	-0.5	226.059	0
21124686	EC-27			C5H13NS2	C(CC(CS)N)CS	NUHAHVGCDPBTJI-UHFFFAOYSA-N	No	0.6	151.049	0
21154394	6-Methyl Pergolide			C17H22N2S	CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC	HEZLHSNBFOCKCQ-DJSGYFEHSA-N	No	3.3	286.15	0
21115184	NSC361456			C4H4N4NaO+	C1=CN=C(C=N1)NN=O.[Na+]	ITIRENQGPSHVEU-UHFFFAOYSA-N	Yes	NA	147.028	1
21263171	methionylhistidine		HMDB0028975	C11H18N4O3S	CSCCC(C(=O)NC(CC1=CN=CN1)C(=O)O)N	MWAYJIAKVUBKKP-UHFFFAOYSA-N	No	-2.8	286.11	0
21029444	PD 135158			C35H44N4O6	CC1(C2CCC1(C(C2)OC(=O)NC(C)(CC3=CNC4=CC=CC=C43)C(=O)NCC(C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C	NNTPEWZUKRSTMM-UHFFFAOYSA-N	No	4.8	616.326	0
21150965	UNII-4VBL6YW094			C15H25ClN4O2S2	CCCSSC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO.Cl	DURRYBGTQKKQBR-JHGYPSGKSA-N	Yes	NA	392.111	0
21151174	136040-02-3			C15H19N7O6S	C1=NC2=C(N1)C(=NC=N2)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	LSDILOXQQHHBMZ-YUMQZZPRSA-N	No	-4.1	425.112	0
21409948	41804-96-0			C16H23Cl3N2O	CN(C)C1(CCCCC1)CNC(=O)C2=CC(=C(C=C2)Cl)Cl.Cl	GYMKEMDHKUDSBK-UHFFFAOYSA-N	Yes	NA	364.088	0
21124389	N-Normorphine hydrochloride			C16H18ClNO3	C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O.Cl	HQNHDHNPDOTERW-VIGPQYPBSA-N	Yes	NA	307.098	0
21123938	Brucine N-oxide			C23H26N2O5	COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC	HHHQMKWPZAYIAE-WAIXHZNCSA-N	No	0.4	410.184	0
21145063	26671-80-7			C33H56O6	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C	FSMCJUNYLQOAIM-URQIRGSUSA-N	No	6.9	548.408	0
21123943	Androstane-3,7,17-triol			C19H32O3	CC12CCC3C(C1CCC2O)C(CC4C3(CCC(C4)O)C)O	UFGLFVVFQFFPSV-XVIIJHJOSA-N	No	2.8	308.235	0
21121783	(S)-1-(2-Methyl-1-oxo-3-((phenylmethyl)thio)propyl)-L-proline			C16H21NO3S	CC(CSCC1=CC=CC=C1)C(=O)N2CCCC2C(=O)O	GOQRCCPPVPASAM-PYMCNQPYSA-N	No	2.2	307.124	0
21126227	Taurochenodeoxycholate-3-sulfate			C26H45NO9S2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C	GLVWZDCWCRWVFM-BJLOMENOSA-N	No	3.2	579.254	0
21117678	Androst-16-en-3-ol			C19H30O	CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C	KRVXMNNRSSQZJP-YOGASKKMSA-N	No	5.3	274.23	0
21141023	beta-Amyrin acetate			C32H52O2	CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C	UMRPOGLIBDXFNK-OSPJQBJNSA-N	No	9.7	468.397	0
21120946	Methyl helicterate			C40H56O6	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)OC	MYBPKOKJNVOFNJ-BIECZKHRSA-N	No	9.9	632.408	0
21123459	Furosemide glucuronide			C18H19ClN2O11S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl	RNVHHPUYELVHRE-GLRLOKQVSA-N	No	0.2	506.04	0
21151172	134381-44-5			C16H23N5O8S	C1=C(NC=N1)C(CC(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	GAVRWBMQPWMOGY-AZXCQMJXSA-N	No	-4.9	445.127	0
21151144	123266-61-5			C16H21IN2O2	CCN1CCCC1CNC(=O)C2CC3=C(O2)C=CC(=C3)I	AQQRYGZYDIHPCW-UHFFFAOYSA-N	No	2.9	400.065	0
21058718	ROPA			C28H32O6	CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)CO)O)C)OC(O3)(O2)CC6=CC=CC=C6)C(=C)C	FFKXTXJQZGIKQZ-UHFFFAOYSA-N	No	2.7	464.22	0
21120996	104229-37-0			C20H24N4O7S	C1CN(CCN1CCCOC2=CC3=C(C=C2)C=CC(=O)O3)C4=NC=CC=N4.OS(=O)(=O)O	YGJZQALBRCKWHA-UHFFFAOYSA-N	Yes	NA	464.137	0
21057641	TGN-255			C27H36BN3O7	B(C(CCCOC)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)(O)O	PAOGOXGDGABPSC-UHFFFAOYSA-N	No	NA	525.265	0
21123797	SCHEMBL4951349			C44H78O2	CCC(C)CCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	ILZPADCYIWUDSX-JZMMRQARSA-N	No	16.7	638.6	0
21151043	Cinchonidine hydrochloride			C19H23ClN2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.Cl	IMUHWLVEEVGMBC-YYXOUSRLSA-N	Yes	NA	330.15	0
21419483	Robenidine			C15H13Cl2N5	C1=CC(=CC=C1C=NNC(=NN=CC2=CC=C(C=C2)Cl)N)Cl	MOOFYEJFXBSZGE-LQGKIZFRSA-N	No	3.8	333.055	0
21120381	4-(3,5-Dibromo-2-pyridylazo)-N-ethyl-N-(3-sulfopropyl)aniline			C16H18Br2N4O3S	CCN(CCCS(=O)(=O)O)C1=CC=C(C=C1)N=NC2=C(C=C(C=N2)Br)Br	DQANXBWQUCOGLQ-UHFFFAOYSA-N	No	4.1	505.945	0
21410239	Ferric phosphate hydrate			FeH2O5P	O.[O-]P(=O)([O-])[O-].[Fe+3]	RQKNQWUJROKKEQ-UHFFFAOYSA-K	Yes	NA	168.899	0
21155783	131816-89-2			C19H20N4O2	C1C2C(=CC(CN2)CN3CC(=O)NC(=O)C3)C4=C5C1=CNC5=CC=C4	SOSJSMNIBOSKML-WVQRXBFSSA-N	No	0.6	336.159	0
21188200	76690-94-3			C22H22O9	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O	PBTXSZZKPHBHMA-UHFFFAOYSA-N	No	1.7	430.126	0
21120621	N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline			C17H23N5O5S	CC1C(=O)NC(CS1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)O	BWBSSERHKZVUKK-VEEXIGFHSA-N	No	-1	409.142	0
21121767	Chenooxazoline			C28H47NO3	CC(CCC1=NC(CO1)(C)C)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C	BVDWBDNAWXKGOG-OLZUBPPLSA-N	No	5.5	445.356	0
21120152	5-[(2-O-alpha-D-Glucopyranosyl-beta-D-galactopyranosyl)oxy]-L-lysine			C18H34N2O13	C(CC(C(=O)O)N)C(CN)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	UTIRJVJBKWSIOX-ZTPIPZIISA-N	No	-7.4	486.206	0
21118785	Pantoyltaurine			C8H17NO6S	CC(C)(CO)C(C(=O)NCCS(=O)(=O)O)O	IZRUXXTXKZAGQQ-LURJTMIESA-N	No	-1.7	255.078	0
21121511	SKF-104976			C31H50O3	CC(C)CCCC(C)C1C=CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)CC(=O)O	AUNLCWKHCZCMHW-HZAPIMJMSA-N	No	7.9	470.376	0
21151073	I-Bimetrol			C28H47IO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=C4C3(CCC(C4)O)C)CI)C	VNZIOSXRDKNPQW-ROUDTPAMSA-N	No	9.1	526.267	0
21124138	54602-96-9			C22H28O5	CC12CC(C3C(C1CCC2C(=O)C(=O)OC)CCC4=CC(=O)C=CC34C)O	JZCOBGHTAHKMBZ-LZFACDFPSA-N	No	2.9	372.194	0
21117608	2'-Fluoro-2'-deoxycytidine			C9H12FN3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)F	NVZFZMCNALTPBY-RNMRRNDGSA-N	No	-1.1	245.081	0
21279703	U 80447			C16H12ClN5O2	CN1C2=C(C=CC=C2Cl)N3C=NC(=C3C1=O)C4=NC(=NO4)C5CC5	XJEIMDYZJFFAQB-UHFFFAOYSA-N	No	2.2	341.068	0
21121081	105539-27-3			C33H48N4O4	CC(CCCC(C)N(C)C1=CC=C(C2=NON=C12)[N+](=O)[O-])C3CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C	RMGLSQAGXRZCPZ-NJHFEEIUSA-N	No	8.2	564.368	0
21124737	2',5'-ADP			C10H11N5O10P2-4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)OP(=O)([O-])[O-]	AEOBEOJCBAYXBA-KQYNXXCUSA-J	No	-4.9	422.998	-4
21123868	2-(Hydroxymethyl)ethisterone			C22H30O3	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)C(CC34C)CO	JGJFMZZHCOKXHX-PRXWIKJSSA-N	No	3.4	342.219	0
21120383	100858-16-0			C44H77NO8	CCCCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCCCCCCCCC)O)(C(=O)C(CC1=CC(=C(C=C1)O)O)N)O)O	PUNPEYYZOCUOKR-UHFFFAOYSA-N	No	12.4	747.565	0
21123842	4-Methylcholest-7-en-3-ol			C28H48O	CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)O	LMYZQUNLYGJIHI-NVCFNKFRSA-N	No	8.7	400.371	0
21123947	Peimisine			C27H41NO3	CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	KYELXPJVGNZIGC-DABBFKJUSA-N	No	2.7	427.309	0
21155434	112805-09-1			C10H17NO4S3-2	C1CCC(CC1)N(CC(CS(=O)(=O)[O-])O)C(=S)[S-]	IZLADCGWJCIMMX-UHFFFAOYSA-L	No	0.9	311.032	-2
21124022	UNII-D7HH5OGW9W			C17H21N3O	CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CC(=O)N	CHCGOOUKGROCOZ-PSOPSSQASA-N	No	1.5	283.168	0
21122815	120478-64-0			C21H29N3O	CC1=C2CC3C(CC(CN3C)NC(=O)C(C)(C)C)C4=C2C(=CC=C4)N1	ZNMWUMGOSWLWOH-FMRBYIFOSA-N	No	3.6	339.231	0
21159376	UNII-B1NYI0L8FN			C12H16ClN5O5	C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C(=O)N.Cl	WTSGTUMQZSEZIW-CCUUNMJDSA-N	Yes	NA	345.084	0
21127619	dicyclohexylamine sulfate			C12H25NO4S	C1CCC(CC1)NC2CCCCC2.OS(=O)(=O)O	HETJQHYMIUPLCQ-UHFFFAOYSA-N	Yes	NA	279.15	0
21125143	1-(3,4-Dimethoxyphenethylamino)-2-(3,4-dihydroxyphenyl)ethanol			C18H23NO5	COC1=C(C=C(C=C1)CCNC(CC2=CC(=C(C=C2)O)O)O)OC	VINQZLXAPAFMRU-UHFFFAOYSA-N	No	2.4	333.158	0
21124913	Androstane-3,6,17-triol			C19H32O3	CC12CCC3C(C1CCC2O)CC(C4C3(CCC(C4)O)C)O	OFAZPSYXUKIJIK-TVUUPRMRSA-N	No	2.8	308.235	0
21252278	27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol		HMDB0002126	C26H46O5	CC(CCC(C(C)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	UBCPEZWGUOSYHO-JAPSQKQGSA-N	No	3.6	438.335	0
21120969	24-Methyl-22,25-epoxy-5alpha-furostan-2,3,11,20-tetrol 2-monoacetate			C30H48O7	CC1CC2(C(C3C(O2)CC4C3(CC(C5C4CCC6C5(CC(C(C6)O)OC(=O)C)C)O)C)(C)O)OC1(C)C	HRJBSUKSBJIMML-NPERNVSXSA-N	No	3.8	520.34	0
21151176	142628-07-7			C12H17BrClF2N3O6S	C(CC(=O)NC(CSC(C(Cl)Br)(F)F)C(=O)NCC(=O)O)C(C(=O)O)N	BRPUCZJRWCXOAH-KNNPZSQVSA-N	No	-1.9	482.968	0
21252312	Chenodeoxycholic acid 3-sulfate		HMDB0002586	C24H40O7S	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C	WHMOBEGYTDWMIG-BSWAIDMHSA-N	No	4.5	472.249	0
21125456	119302-18-0			C36H61N2O4+	CCCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)C	JKRUIPFBZRSBER-LTMDSSCTSA-N	No	7.4	585.463	1
21338270	54673-07-3			C10H7NO3	C1=CC(=CC(=C1)O)C=C(C#N)C(=O)O	HPLNTJVXWMJLNJ-YWEYNIOJSA-N	No	1.4	189.043	0
21126622	155892-40-3			C12H19BrN2O6	CCC1(C(N(C(=O)NC1=O)C2CC(C(O2)CO)O)OC)Br	HJKSCXIFBAAKTA-IDPSTWFOSA-N	No	0.1	366.043	0
21159630	UNII-4IJ68MD32N			C20H28ClNO2	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CC5)C=C(C=C4)O)O.Cl	QWGXEENWLDBHTR-QGPGBOAMSA-N	Yes	NA	349.181	0
21122082	24-(Isopropylseleno)chol-5-en-3-ol			C27H46OSe	CC(C)[Se]CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	FBTFFJXGORUMDR-FNOPAARDSA-N	No	NA	466.271	0
21124624	Conflictan hydrochloride			C14H19ClF3NO	CC(C)N1CCOC(C1)C2=CC(=CC=C2)C(F)(F)F.Cl	XYYSVSLSSDHEGA-UHFFFAOYSA-N	Yes	NA	309.111	0
21121742	SUC-GLY-PRO-AMC			C21H23N3O7	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C3CCCN3C(=O)CNC(=O)CCC(=O)O	NKEPCOOQNLGSLJ-HNNXBMFYSA-N	No	-0.2	429.154	0
21123030	6563-87-7			C23H28O6	CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=C(C(=C4)OC(=O)C)C(=O)O)C	AJVPDNOSAQOXAN-AFOZMUHCSA-N	No	4.1	400.189	0
21914504	NA			C6H10O3	C(CC(CO)C=O)C=O	BTQXYRXSENSEHT-UHFFFAOYSA-N	No	-1.2	130.063	0
21880558	3h-pteridine			C6H6N4	C1NC2=NC=CN=C2C=N1	JNENFGZNZZLEOC-UHFFFAOYSA-N	No	-0.3	134.059	0
21992330	SCHEMBL827869			C21H23NO3	C1CN2CCC1CC2OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	RVIRNNVWFPIJEJ-UHFFFAOYSA-N	No	3.7	337.168	0
21923343	SCHEMBL35211			C13H18ClNO2	CC(C)(C)NC(CO)C(=O)C1=CC(=CC=C1)Cl	MYCARDPPKMGEQK-UHFFFAOYSA-N	No	2.2	255.103	0
21866494	5661-53-0			C4H7NO2	C1CN(C1)C(=O)O	KVVMXWRFYAGASO-UHFFFAOYSA-N	No	-0.1	101.048	0
21983288	4-amino-1H-imidazole-2-carboxamide			C4H6N4O	C1=C(NC(=N1)C(=O)N)N	QTJCXJBZLYSWAL-UHFFFAOYSA-N	No	-1.1	126.054	0
21865347	2,5-dihydropyrimidine			C4H6N2	C1C=NCN=C1	WRLAXLNSBDVNRL-UHFFFAOYSA-N	No	-0.8	82.053	0
21977546	SCHEMBL4904			C14H8N2O8S2	C1=CC(=C(C(=C1)SSC2=CC=CC(=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C(=O)O	GFZXQBDELXEPTQ-UHFFFAOYSA-N	No	2.7	395.972	0
21670673	Cholest-8-en-3-ol, (3.beta.)-			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C	QETLKNDKQOXZRP-QCVBKAFJSA-N	No	8	386.355	0
21872039	SCHEMBL33991			C11H15NO2	CC(CC1=CC=CC=C1)NC2OCO2	YXHBIXZZFXVJLK-UHFFFAOYSA-N	No	2	193.11	0
21923886	SCHEMBL1931240			C8H10N6O2	C1COC(O1)N2C=NC3=C2N=C(N=C3N)N	PAYCEUPNUMVUEH-UHFFFAOYSA-N	No	-0.6	222.087	0
21872894	SCHEMBL1768154			C5H11O8P	C(C(C(C(C=O)OP(=O)(O)O)O)O)O	DILVWDXOASDRPN-UHFFFAOYSA-N	No	-3.9	230.019	0
21969399	glucose 2pyruvate			C9H14O8	CC(=O)C(=O)OC(C=O)C(C(C(CO)O)O)O	NWQTYPIVUVODGB-ULAWRXDQSA-N	No	-3	250.069	0
21977402	SCHEMBL62388			C3H7NO5	C(C(C([N+](=O)[O-])O)O)O	UHBVTTDRNVAOJD-UHFFFAOYSA-N	No	-1.8	137.032	0
21924957	SCHEMBL332302			C20H12Cl2O5	C1C=CC=C2C1C(=O)OC23C4=CC(=C(C=C4OC5=CC(=C(C=C35)Cl)O)O)Cl	NYYJSFLUPRFQRU-UHFFFAOYSA-N	No	4.2	402.006	0
4488	niflumic acid	"C13698;D08275"	HMDB0015573	C13H9F3N2O2	C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F	JZFPYUNJRRFVQU-UHFFFAOYSA-N	No	3.7	282.062	0
105054	Triiodide Ion			I3-	I[I-]I	WRTMQOHKMFDUKX-UHFFFAOYSA-N	No	2.6	380.713	-1
12350897	Bcpb bromide			C12H11ClN+	C1=CC=C(C=C1)C[N+]2=CC=CC=C2Cl	AMKSBLQQTYBPGX-UHFFFAOYSA-N	No	3.5	204.058	1
12350896	SCHEMBL571679			C12H11BrClN	C1=CC=C(C=C1)C[N+]2=CC=CC=C2Cl.[Br-]	HOSJIUMJRRPKOJ-UHFFFAOYSA-M	Yes	NA	282.976	0
11776	TRIPHENYLPHOSPHINE			C18H15P	C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3	RIOQSEWOXXDEQQ-UHFFFAOYSA-N	No	4.6	262.091	0
163066	Captopril disulfide			C18H28N2O6S2	CC(CSSCC(C)C(=O)N1CCCC1C(=O)O)C(=O)N2CCCC2C(=O)O	ZWKRXBCJAUKDCI-KRCVMZOZSA-N	No	1.1	432.139	0
72381	139547-89-0			C18H25N3O2	CCC1=CC(=C(N=C1C)OC)CNC2=CC(=C(NC2=O)C)CC	IUKVADMYSQZSIH-UHFFFAOYSA-N	No	3	315.195	0
5287969	Flavopiridol	D09868		C21H20ClNO5	CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O	BIIVYFLTOXDAOV-YVEFUNNKSA-N	No	3.3	401.103	0
4592	olomoucine		HMDB0035233	C15H18N6O	CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO	GTVPOLSIJWJJNY-UHFFFAOYSA-N	No	1.5	298.154	0
6443223	NB-598			C27H31NOS2	CCN(CC=CC#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3	KIRGLCXNEVICOG-SOFGYWHQSA-N	No	7.2	449.185	0
229	Pentopyranose			C5H10O5	C1C(C(C(C(O1)O)O)O)O	SRBFZHDQGSBBOR-UHFFFAOYSA-N	No	-2.5	150.053	0
165275	3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoate			C6H13O10P2-	CC(CCOP(=O)(O)OP(=O)(O)O)(CC(=O)[O-])O	SIGQQUBJQXSAMW-UHFFFAOYSA-M	No	-2.6	306.998	-1
3659	hygromycin b		HMDB0034229	C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-UHFFFAOYSA-N	No	-6.6	527.233	0
435727	His-Ser		HMDB0028894	C9H14N4O4	C1=C(NC=N1)CC(C(=O)NC(CO)C(=O)O)N	KRBMQYPTDYSENE-UHFFFAOYSA-N	No	-4.5	242.102	0
22184411	isoleucine leucine			C12H26N2O4	CCC(C)C(C(=O)O)N.CC(C)CC(C(=O)O)N	BMGWZHWESYHXHC-UHFFFAOYSA-N	Yes	NA	262.189	0
30709	LEPTOPHOS		HMDB0031798	C13H10BrCl2O2PS	COP(=S)(C1=CC=CC=C1)OC2=CC(=C(C=C2Cl)Br)Cl	CVRALZAYCYJELZ-UHFFFAOYSA-N	No	6.3	409.87	0
194023	SC 24			C24H48N4O6	C1COCCN2CCOCCN3CCOCCN1CCOCCN(CCOCC2)CCOCC3	WMCYOTXPFPIAEG-UHFFFAOYSA-N	No	-1.2	488.357	0
176015	RUFLOXACIN HYDROCHLORIDE	D08496		C17H19ClFN3O3S	CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F.Cl	LPQOADBMXVRBNX-UHFFFAOYSA-N	Yes	NA	399.082	0
15032	PREGNENOLONE CARBONITRILE	C15637		C22H31NO2	CC(=O)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C#N	VSBHRRMYCDQLJF-ZDNYCOCVSA-N	No	3.4	341.235	0
19592	Nafenopin	"C11371;D05102"		C20H22O3	CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23	XJGBDJOMWKAZJS-UHFFFAOYSA-N	No	4.9	310.157	0
6428	1,1,2-Trichlorotrifluoroethane		HMDB0031155	C2Cl3F3	C(C(F)(Cl)Cl)(F)(F)Cl	AJDIZQLSFPQPEY-UHFFFAOYSA-N	No	3.2	185.902	0
23960	Thorium		HMDB0029215	Th	[Th]	ZSLUVFAKFWKJRC-UHFFFAOYSA-N	No	NA	232.038	0
9275	Bis(2-ethylhexyl) hydrogen phosphate			C16H35O4P	CCCCC(CC)COP(=O)(O)OCC(CC)CCCC	SEGLCEQVOFDUPX-UHFFFAOYSA-N	No	5.2	322.227	0
5463075	Trierucin		HMDB0051629	C69H128O6	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC	XDSPGKDYYRNYJI-IUPFWZBJSA-N	No	28.9	1052.971	0
119561	Sulacillin			C25H31N3O9S2	CC1(C(C2C(S1(=O)=O)CC2=O)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C	KMEGBUCIGMEPME-LQYKFRDPSA-N	Yes	NA	581.15	0
130313	SULBACTAM	"C07770;D08533"		C8H11NO5S	CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C	FKENQMMABCRJMK-RITPCOANSA-N	No	-1	233.036	0
64145	RMP-7			C49H75N15O12S	COC1=CC=C(C=C1)CC(CNC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)O	IDXCXSCCZNCXCL-UHFFFAOYSA-N	No	-5.8	1097.544	0
235481	Cl AS			C10H12ClN5O4	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)Cl	BIXYYZIIJIXVFW-UHFFFAOYSA-N	No	-0.1	301.058	0
23980	Erbium			Er	[Er]	UYAHIZSMUZPPFV-UHFFFAOYSA-N	No	NA	165.93	0
21694	1-NITROPYRENE	C14421		C16H9NO2	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]	ALRLPDGCPYIVHP-UHFFFAOYSA-N	No	5	247.063	0
15352	1-Aminopyrene		HMDB0041793	C16H11N	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N	YZVWKHVRBDQPMQ-UHFFFAOYSA-N	No	4.3	217.089	0
91699	Triflumizole	C18493		C15H15ClF3N3O	CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2	HSMVPDGQOIQYSR-UHFFFAOYSA-N	No	4	345.086	0
7967	CYCLOHEXANONE	C00414	HMDB0003315	C6H10O	C1CCC(=O)CC1	JHIVVAPYMSGYDF-UHFFFAOYSA-N	No	0.8	98.073	0
7517	Cyclohexanone oxime			C6H11NO	C1CCC(=NO)CC1	VEZUQRBDRNJBJY-UHFFFAOYSA-N	No	1.2	113.084	0
32775	Policapran			C6H9NO	[CH]CCCCC(=O)[N]	LCJRHAPPMIUHLH-UHFFFAOYSA-N	No	1.3	111.068	0
26757	selegiline	"C07245;D03731"		C13H17N	CC(CC1=CC=CC=C1)N(C)CC#C	MEZLKOACVSPNER-GFCCVEGCSA-N	No	2.8	187.136	0
26758	Selegiline hydrochloride	D00785		C13H18ClN	CC(CC1=CC=CC=C1)N(C)CC#C.Cl	IYETZZCWLLUHIJ-UTONKHPSSA-N	Yes	NA	223.113	0
185859	Desmethylselegiline	C15476		C12H15N	CC(CC1=CC=CC=C1)NCC#C	UUFAJPMQSFXDFR-LLVKDONJSA-N	No	2.3	173.12	0
32893	L-Amphetamine		HMDB0012128	C9H13N	CC(CC1=CC=CC=C1)N	KWTSXDURSIMDCE-MRVPVSSYSA-N	No	1.8	135.105	0
2802	clonazepam	D00280	HMDB0015201	C15H10ClN3O3	C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl	DGBIGWXXNGSACT-UHFFFAOYSA-N	No	2.4	315.041	0
162054	7-Acetamidoclonazepam			C17H14ClN3O2	CC(=O)NC1=CC2=C(C=C1)NC(=O)CN=C2C3=CC=CC=C3Cl	CSSPKOOFFDJUJC-UHFFFAOYSA-N	No	1.7	327.077	0
5282381	misoprostol	D00419	HMDB0015064	C22H38O5	CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O	OJLOPKGSLYJEMD-URPKTTJQSA-N	No	3.7	382.272	0
132891	DC-015			C22H25N5O2	COC1=CC=CC=C1N2CCN(CC2)CC3CNC4=C5C=CC=CC5=NC(=O)N34	COCJIISORPXDPN-UHFFFAOYSA-N	No	2.5	391.201	0
65019	Methyl acetylenic putrescine			C7H14N2	CC(CCC(C#C)N)N	QIADQCOYEFCREQ-RQJHMYQMSA-N	No	-0.4	126.116	0
126024	alpha-Monofluoromethyldehydroornithine methyl ester			C7H13FN2O2	COC(=O)C(CF)(C=CCN)N	KIQXCFBLXGRXPY-UHFFFAOYSA-N	No	-1.1	176.096	0
5625	Delavirdine	"C06941;D07782"	HMDB0014843	C22H28N6O3S	CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C	WHBIGIKBNXZKFE-UHFFFAOYSA-N	No	2.4	456.194	0
60934	Saquinavir mesylate	"C12560;D01160"		C39H54N6O8S	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O.CS(=O)(=O)O	IRHXGOXEBNJUSN-YOXDLBRISA-N	Yes	NA	766.372	0
47897	Coprin			C10H12CaCuN2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Ca+2].[Cu+2]	CWDDQLYGZDTSFU-UHFFFAOYSA-J	Yes	NA	390.952	0
50587	Thymopoietin pentapeptide			C30H49N9O9	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N	PSWFFKRAVBDQEG-UHFFFAOYSA-N	No	-6.4	679.365	0
129631915	arabinosyl-2-fluoroadenine			C10H12FN5O4	C1C(C(C(C(O1)C2=NC3=C(N2)C(=NC(=N3)F)N)O)O)O	LQJONUIZHVUVGO-QQOIJDAESA-N	No	-2.2	285.087	0
657237	Fludarabine	"D07966;C21550"		C10H12FN5O4	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F	HBUBKKRHXORPQB-FJFJXFQQSA-N	No	-0.6	285.087	0
126498	2-Fluoro-araatp			C10H15FN5O13P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(N=C2N)F	PIOKUWLZUXUBCO-PTSYZVBVSA-N	No	-5.3	524.986	0
65177	08/11/7075			C9H14N3O8P	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O	IERHLVCPSMICTF-CCXZUQQUSA-N	No	-3.4	323.052	0
5283734	tacalcitol	"C12919;D08554"		C27H44O3	CC(C)C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	BJYLYJCXYAMOFT-RSFVBTMBSA-N	No	5.3	416.329	0
439630	D-Mannuronate	C02024		C6H10O7	C1(C(C(OC(C1O)O)C(=O)O)O)O	AEMOLEFTQBMNLQ-VANFPWTGSA-N	No	-2.3	194.043	0
57469	IMIQUIMOD	D02500	HMDB0014862	C14H16N4	CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N	DOUYETYNHWVLEO-UHFFFAOYSA-N	No	2.6	240.137	0
66595365	imidazoquinolinamine			C10H8N4	C1=CC2=C(C3=C(C=C2)NC(=N3)N)N=C1	WSIZDLIFQIDDKA-UHFFFAOYSA-N	No	1.4	184.075	0
4754	phenacetin	"C07591;D00569"		C10H13NO2	CCOC1=CC=C(C=C1)NC(=O)C	CPJSUEIXXCENMM-UHFFFAOYSA-N	No	1.6	179.095	0
5327	sulfamethazine	"D02436;C19530"	HMDB0015522	C12H14N4O2S	CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C	ASWVTGNCAZCNNR-UHFFFAOYSA-N	No	0.3	278.084	0
4034	meclizine	"C07116;D08163"	HMDB0014875	C25H27ClN2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	OCJYIGYOJCODJL-UHFFFAOYSA-N	No	5.8	390.186	0
4539	norfloxacin	"C06687;D00210"	HMDB0015192	C16H18FN3O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O	OGJPXUAPXNRGGI-UHFFFAOYSA-N	No	-1	319.133	0
4906	prilocaine	"C07531;D00553"	HMDB0014888	C13H20N2O	CCCNC(C)C(=O)NC1=CC=CC=C1C	MVFGUOIZUNYYSO-UHFFFAOYSA-N	No	2.1	220.158	0
5956	FELYPRESSIN			C46H65N13O11S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	SFKQVVDKFKYTNA-UHFFFAOYSA-N	No	-3.5	1039.437	0
16132357	Human corticotropin-releasing hormone-41			C208H343N59O64S2	CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC3=CN=CN3)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)N	VXFVFWFSJFSXHN-FAUHKOHMSA-N	No	-13.6	4757.491	0
7242	o-Toluidine	C14403	HMDB0041965	C7H9N	CC1=CC=CC=C1N	RNVCVTLRINQCPJ-UHFFFAOYSA-N	No	1.3	107.073	0
7083	Toluidine Blue			C15H16ClN3S	CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2.[Cl-]	GEDVVYWLPUPJJZ-UHFFFAOYSA-N	Yes	NA	305.075	0
3639	hydrochlorothiazide	"C07041;D00340"	HMDB0001928	C7H8ClN3O4S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	JZUFKLXOESDKRF-UHFFFAOYSA-N	No	-0.1	296.964	0
68741	Epristeride	D01134		C25H37NO3	CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C	VAPSMQAHNAZRKC-PQWRYPMOSA-N	No	5.1	399.277	0
1548887	sulindac	"C01531;D00120"	HMDB0014743	C20H17FO3S	CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O	MLKXDPUZXIRXEP-MFOYZWKCSA-N	No	3.4	356.088	0
5352624	Sulindac sulfide		HMDB0060614	C20H17FO2S	CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O	LFWHFZJPXXOYNR-MFOYZWKCSA-N	No	4.8	340.093	0
18345843	SCHEMBL540156			C10H13FN2O6	CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)(O)F)O)O	AAMQKKOFDRAULR-JXYOPHKRSA-N	No	-1.6	276.076	0
73115	Clevudine	D03537		C10H13FN2O5	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F	GBBJCSTXCAQSSJ-XQXXSGGOSA-N	No	-0.9	260.081	0
114758	Galarubicin hydrochloride			C30H33ClFNO13	CC1C(C(C(C(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC(=O)CCN)O)F)O)O.Cl	PISPJMVXLMWWNB-ZZBYHBTRSA-N	Yes	NA	669.162	0
5235	sodium fluoride	"C08142;D00943"		FNa	[F-].[Na+]	PUZPDOWCWNUUKD-UHFFFAOYSA-M	Yes	NA	41.988	0
253602	anisomycin	C11281		C14H19NO4	CC(=O)OC1C(CNC1CC2=CC=C(C=C2)OC)O	YKJYKKNCCRKFSL-RDBSUJKOSA-N	No	0.9	265.131	0
104822	1,4-Dihydropyridine			C5H7N	C1C=CNC=C1	YNGDWRXWKFWCJY-UHFFFAOYSA-N	No	1.2	81.058	0
342467	metrizamide			C18H22I3N3O8	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I	BAQCROVBDNBEEB-UHFFFAOYSA-N	No	-0.4	788.854	0
813	potassium ion	"C00238;D08403"	HMDB0000586	K+	[K+]	NPYPAHLBTDXSSS-UHFFFAOYSA-N	No	NA	38.964	1
21864113	serine-threonine			C7H16N2O6	CC(C(C(=O)O)N)O.C(C(C(=O)O)N)O	YUXKOWPNKJSTPQ-UHFFFAOYSA-N	Yes	NA	224.101	0
12717	Hadacidin			C3H5NO4	C(C(=O)O)N(C=O)O	URJHVPKUWOUENU-UHFFFAOYSA-N	No	-1.2	119.022	0
108107	Benzamil	C13751		C13H14ClN7O	C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N	KXDROGADUISDGY-UHFFFAOYSA-N	No	1.7	319.095	0
1795	EIPA			C11H18ClN7O	CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)C	QDERNBXNXJCIQK-UHFFFAOYSA-N	No	1.3	299.126	0
129687073	bromoacetyl-l-carnitine			C9H16BrNO4	C[N+](C)(C)CC(CC(=O)[O-])(C(=O)CBr)O	PUQRFCNRFCVXPV-SECBINFHSA-N	No	0.1	281.026	0
114771	3',4'-Dichlorobenzamil			C13H12Cl3N7O	C1=CC(=C(C=C1CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N)Cl)Cl	OSHKWEFWXCCNJR-UHFFFAOYSA-N	No	3	387.017	0
17358	SULFUR HEXAFLUORIDE	D05962		F6S	FS(F)(F)(F)(F)F	SFZCNBIFKDRMGX-UHFFFAOYSA-N	No	4.2	145.962	0
44630381	35564-86-4			C7H18ClNO5	CNCC(C(C(C(CO)O)O)O)O.Cl	PKPZZAVJXDZHDW-LJTMIZJLSA-N	Yes	NA	231.087	0
23677976	sodium glucuronate	C13085		C6H9NaO7	C(=O)C(C(C(C(C(=O)[O-])O)O)O)O.[Na+]	WNFHGZLVUQBPMA-JSCKKFHOSA-M	Yes	NA	216.025	0
25077495	Deslorelin	D03694		C64H83N17O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	GJKXGJCSJWBJEZ-XRSSZCMZSA-N	No	1.1	1281.641	0
2771	citalopram	"C07572;D07704"	HMDB0005038	C20H21FN2O	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	WSEQXVZVJXJVFP-UHFFFAOYSA-N	No	3.2	324.164	0
6850762	Cilantro			C48H74O4	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C.CC(=CCCC(C)(C=C)O)C.C1=CC=C2C(=C1)C=CC(=O)O2	AFBLPSQBMANJHO-UHFFFAOYSA-N	Yes	NA	714.559	0
65847	Pentisomide			C19H33N3O	CC(C)CC(CCN(C(C)C)C(C)C)(C1=CC=CC=N1)C(=O)N	ZZOZYGHXNQPIPS-UHFFFAOYSA-N	No	3.2	319.262	0
516951	Potassium dihydrogen phosphate	D02050		H2KO4P	OP(=O)(O)[O-].[K+]	GNSKLFRGEWLPPA-UHFFFAOYSA-M	Yes	NA	135.933	0
2729	chlorprothixene			C18H18ClNS	CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	WSPOMRSOLSGNFJ-UHFFFAOYSA-N	No	5.2	315.085	0
1493	2,4-dinitrophenol	C02496		C6H4N2O5	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O	UFBJCMHMOXMLKC-UHFFFAOYSA-N	No	1.7	184.012	0
5284603	oxycodone	"C08018;D05312"	HMDB0014640	C18H21NO4	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O	BRUQQQPBMZOVGD-XFKAJCMBSA-N	No	1.2	315.147	0
5462350	Oxycodone hydrochloride	"C08026;D00847"		C18H22ClNO4	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O.Cl	MUZQPDBAOYKNLO-RKXJKUSZSA-N	Yes	NA	351.124	0
44134750	Growth hormone releasing factor			C215H358N72O66S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	JAHCMOSSKRAPEL-UHFFFAOYSA-N	No	-27.2	5038.666	0
444028	Nkh 477	D01697		C27H44ClNO8	CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)OC(=O)CCN(C)C.Cl	VIRRLEDAYYYTOD-YHEOSNBFSA-N	Yes	NA	545.276	0
21954709	SCHEMBL104211			C10H15NO2	CC(N(C1=CC=CC=C1)C(C)O)O	USTZRGFOYBPOSF-UHFFFAOYSA-N	No	1.7	181.11	0
21884049	NVP-728			C15H18N6O	C1CC(N(C1)C(=O)CNCCNC2=NC=C(C=C2)C#N)C#N	VFFZWMWTUSXDCB-UHFFFAOYSA-N	No	0.3	298.154	0
21944094	mTOR Inhibitor, Rapamycin			C51H79NO13	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC	QFJCIRLUMZQUOT-KADBNGAOSA-N	No	6	913.555	0
21967403	NA			C11H21NO10S	CC(=O)NC1C(CC(OC1(C(C(CO)O)O)S(=O)(=O)O)(C)O)O	WBCAUGBLEKCSFL-KEWAQLPFSA-N	No	-3.9	359.089	0
21627868	alpha-D-galactofuranose			C6H12O6	C(C(C1C(C(C(O1)O)O)O)O)O	AVVWPBAENSWJCB-TVIMKVIFSA-N	No	-2.6	180.063	0
21954929	SCHEMBL237549			C10H13NO2	CC(CC1=CC=CC=C1)N2OCO2	CDLVHHLJDKXZPT-UHFFFAOYSA-N	No	2.6	179.095	0
21584051	SCHEMBL267295			C6H14O12P2	C1(C(C(C(C(C1O)O)OP(=O)(O)OP(=O)(O)O)O)O)O	ZMHWIKBKXLNABI-UHFFFAOYSA-N	No	-5.9	339.996	0
21969408	SCHEMBL442899			C5H13O14P3	C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O	GSWQANXOEXVPDI-SOOFDHNKSA-N	No	-5.3	389.952	0
21960588	SCHEMBL1526091			C14H9I3O4	C1=CC(=CC=C1O)OC2=CC(=C(C=C2)C(C(=O)O)(I)I)I	QNOVYZSVOMEVPS-UHFFFAOYSA-N	No	4.6	621.763	0
21839167	Benzoic acid, tribromohydroxy-			C7H3Br3O3	C1=C(C(=C(C(=C1Br)Br)Br)O)C(=O)O	VTYZJYSZOUXZEO-UHFFFAOYSA-N	No	3.7	373.761	0
21905905	SCHEMBL4307280			C30H32ClN3O8S	CN(C)C(=O)C1CC(CN1C2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O	NJXZWIIMWNEOGJ-UHFFFAOYSA-N	No	3.4	629.16	0
21894016	SCHEMBL316765			C28H52N2O6	CC1(CC(CC(N1O)(C)C)C(CCCCCCCC(=O)O)(C2CC(N(C(C2)(C)C)O)(C)C)C(=O)O)C	TYAHBCCNAKZSMP-UHFFFAOYSA-N	No	0.5	512.383	0
21584666	SCHEMBL76287			C22H19N7O13S2	COC1=CC(=C(C=C1N2NC(=NN2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)O)C(=O)NC4=CC=CC=C4)S(=O)(=O)O)[N+](=O)[O-]	COYZTUXPHRHKGV-UHFFFAOYSA-N	No	3.7	653.048	0
21988363	tetra-methoxypropane			C7H16O4	CC(C(OC)(OC)OC)OC	RKZYUIVAVJZKOI-UHFFFAOYSA-N	No	0.1	164.105	0
21956122	5,6-dimethylbenzanthracene			C20H16	CC1=C(C2=CC3=CC=CC=C3C=C2C4=CC=CC=C14)C	XTYREEWEUTUYMJ-UHFFFAOYSA-N	No	6.1	256.125	0
21917690	1,2,3-Trioxolane			C2H4O3	C1COOO1	MAAKQSASDHJHIR-UHFFFAOYSA-N	No	-0.1	76.016	0
21951823	methylene-imidazole			C4H4N2	C=C1N=CC=N1	UQOCEEQQGFOLRM-UHFFFAOYSA-N	No	0.1	80.037	0
21585658	DAPTOMYCIN	D01080		C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-QCMAZARJSA-N	No	-5.1	1619.71	0
21803911	SCHEMBL2517360			C9H16NO3+	C[N+](C)(C)CC1C(=O)CCC(=O)O1	AHOAUPPDSULYIB-UHFFFAOYSA-N	No	-0.3	186.113	1
21520267	NA			C10H18O4	CCCCCC(CCC(=O)C(=O)O)O	MQLPPGXCBUVRDM-UHFFFAOYSA-N	No	1.7	202.121	0
21986570	SCHEMBL258716			C8H10N2O2	C1=CC(=CC=C1CNC(=O)O)N	YDRYCKQMBHLPPU-UHFFFAOYSA-N	No	0.4	166.074	0
21964740	SCHEMBL1195140			C9H4F6O2	C1=CC(=C(C(=C1)C(F)(F)F)C(F)(F)F)C(=O)O	UFJRJAOQYVMWEZ-UHFFFAOYSA-N	No	3.2	258.012	0
21584732	SCHEMBL108345			C33H54O6	CCCCC(CC)CC1=C(C(=C(C(=C1C(=O)O)CC(CC)CCCC)C(=O)O)C(=O)O)CC(CC)CCCC	XZMCODUOUADFSS-UHFFFAOYSA-N	No	11.8	546.392	0
21889244	N-Acetoxydiethylamine			C6H13NO2	CCN(CC)OC(=O)C	CRVGKGJPQYZRPT-UHFFFAOYSA-N	No	1.1	131.095	0
21585074	2,3-Diamino[sulfonylbisbenzene]			C12H12N2O2S	C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC(=C2N)N	TYUYDYOQXHKYDG-UHFFFAOYSA-N	No	1.6	248.062	0
21622470	methyl benzimidazole carbamate			C9H9N3O2	CNC(=O)ON1C=NC2=CC=CC=C21	GRFSELUDSGJNFW-UHFFFAOYSA-N	No	1.5	191.069	0
21895657	Phthalsaurediethylhexylester			C18H26O4	CCCCCC(CC)(CC)OC(=O)C1=CC=CC=C1C(=O)O	IOPYVZVNUXHZCP-UHFFFAOYSA-N	No	5.1	306.183	0
21948288	diethoxyphosphoric acid			C4H11O6P	CCOOP(=O)(O)OOCC	WNKHIRFTIGKJPT-UHFFFAOYSA-N	No	-0.2	186.029	0
21961076	SCHEMBL2286877			C22H34O4	CCCCC(CCCCCCC(C)C)OC(=O)C1=CC=CC=C1C(=O)O	DALFHTOUBOIULR-UHFFFAOYSA-N	No	7.4	362.246	0
21957231	NA			C14H10Cl2O2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OCl)Cl	MMFFECODYFCAQC-UHFFFAOYSA-N	No	4.7	280.006	0
21851774	5-[(azetidin-2-yl)methoxy]-2-chloropyridine			C9H11ClN2O	C1CNC1COC2=CN=C(C=C2)Cl	MKTAGSRKQIGEBH-UHFFFAOYSA-N	No	1.6	198.056	0
21972046	SCHEMBL2686094			C7H16FO2P	CC(CP(=O)(O)F)C(C)(C)C	KSIFPRGWEYDXOH-UHFFFAOYSA-N	No	1.9	182.087	0
21909496	SCHEMBL2285435			C22H14O6	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)O)C5=CC=CC=C5C(=O)O3	SIOSUSOSPIZPGV-UHFFFAOYSA-N	No	3.5	374.079	0
21882081	SCHEMBL154713			C9H18N2O2	CC(C)(CCCCC(=O)N)C(=O)N	CNJVPVODZVZGET-UHFFFAOYSA-N	No	0.1	186.137	0
21967283	SCHEMBL1654293			C50H64N2O6	CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)C5=C(C6=C(C=C5)C7(C8=C(C=C(C=C8)O)OC9=C7C=CC(=C9)O)OC6=O)C(=O)C(CCCCN)N)C)C	MMXGZUNRZQTRHP-SJOYSCQGSA-N	No	11.4	788.476	0
21749233	1,3,4-pentanetriol			C5H12O3	CC(C(CCO)O)O	ANUUQAHHEZMTAS-UHFFFAOYSA-N	No	-1	120.079	0
21918296	SCHEMBL161170			C20H6Cl6O5	C1=CC2=C(C=C1O)OC3=CC(=C(C(=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)Cl)Cl)O	QCBZIMCASKXVDZ-UHFFFAOYSA-N	No	7.2	537.832	0
21880659	SCHEMBL118138			C24H33Cl2NO5	C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl	DAFYYTQWSAWIGS-UHFFFAOYSA-N	No	3.8	485.174	0
21924308	beta'-Dichlordiathylsulfid			C4H8Cl2S	CCSC(C)(Cl)Cl	GZANGDWFLFWBNP-UHFFFAOYSA-N	No	2.9	157.972	0
21842392	CCK-B Receptor Antagonist 1			C28H30N6O3	CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC(=CC=C3)NC)C4=CC=CC=N4	YDZYKNJZCVIKPP-UHFFFAOYSA-N	No	3.8	498.238	0
21903949	SCHEMBL179756			C8H8ClNO3	C1=CC(=C(C=C1O)NCC(=O)O)Cl	YEMKEWXSXJYYTP-UHFFFAOYSA-N	No	1.8	201.019	0
21922890	3,4-dichloro-2-methylpyridine			C6H5Cl2N	CC1=NC=CC(=C1Cl)Cl	RKTIAZVXWYFNJG-UHFFFAOYSA-N	No	2.5	160.98	0
21661248	SCHEMBL5227242			C13H15IN2O2	CC(=O)N(CCC1=CNC2=C1C=C(C=C2)OC)I	IOBIWNOADHHLMJ-UHFFFAOYSA-N	No	1.7	358.018	0
21734884	SCHEMBL78575			C3H8O10P2	C(C(C(=O)O)OP(=O)(O)OP(=O)(O)O)O	FBXBJGKRAGRTRC-UHFFFAOYSA-N	No	-3.7	265.959	0
21863911	KSC498A0P			C13H12N4S	C1=CC=C(C=C1)N(C2=CC=CC=C2)NC(=S)N=N	OEWAXXLOSKFJKT-UHFFFAOYSA-N	No	4.8	256.078	0
21826059	SCHEMBL1287813			C12H8N2O	C1=CC=C2C(=C1)C=CC3=C2C=NC(=O)N3	HAVBKTATCSZZOX-UHFFFAOYSA-N	No	2	196.064	0
21864088	SCHEMBL16868557			C14H24N3O10+	C(C[N+](CCN(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O)NCC(=O)O	ZFCSRIMBGOHYRN-UHFFFAOYSA-O	No	-6.7	394.146	1
21989491	SCHEMBL220525			C6H8NO3P	C1=CC=C(C=C1)OP(=O)(N)O	AXBNYODFUODRIL-UHFFFAOYSA-N	No	0	173.024	0
21873342	NA			C20H17N3O4S	CN1C(=NC2=CC=CC=C2C1=O)COC3=CC=C(C=C3)CC4C(=O)SC(=O)N4	QBRAQFZSYDKGFL-UHFFFAOYSA-N	No	2.7	395.094	0
21690862	SCHEMBL45328			C7H6N2S	C1C2=CC=CC=C2SN=N1	PJYFUONTPGCKST-UHFFFAOYSA-N	No	2.2	150.025	0
21737316	SCHEMBL8389887			C2H6O4P+	C(C=O)[P+](O)(O)O	LUCCTCZUPFVVKB-UHFFFAOYSA-N	No	-2	125	1
21717269	SCHEMBL4181558			C4H5Cl2NO	C(C(C#N)C(Cl)Cl)O	UGXSWTFTBNXFTG-UHFFFAOYSA-N	No	0.6	152.975	0
21672373	3H-Azepine			C6H7N	C1C=CC=CN=C1	VEBXESWALRZCMT-UHFFFAOYSA-N	No	0.7	93.058	0
21873165	SCHEMBL661656			C28H38N4O10S	C1CCC(C(C1)CC2=CC=C(C=C2)N=C=S)C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	GKYUMVWGHLZNEV-UHFFFAOYSA-N	No	-2.8	622.231	0
21863879	SCHEMBL293820			C20H10Br2O5	C1=CC2=C(C=C1O)OC3=C(C24C5=C(C(=C(C=C5)Br)Br)C(=O)O4)C=CC(=C3)O	JLXDDMLPHNYWRI-UHFFFAOYSA-N	No	4.8	489.887	0
21900897	SCHEMBL112022			C9H7N3O2	CC1=CC=C(C=C1)N(N=C=O)N=C=O	TUOKVKZZNYRHLE-UHFFFAOYSA-N	No	4.7	189.054	0
21896388	SCHEMBL239423			C34H24O5	C1=CC=C(C=C1)CC2=C(C3=C(C=C2)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O)CC7=CC=CC=C7	QRYJBXBLVGJBJA-UHFFFAOYSA-N	No	7.3	512.162	0
21947053	SCHEMBL2942377			C5H9IO2	C1CCOC(C1)(O)I	RKDRKUKFMPZSPM-UHFFFAOYSA-N	No	1	227.965	0
21623765	SCHEMBL13712385			C5H10NO2S-	C1CCN(CC1)S(=O)[O-]	ALTXEWHEDRWBBD-UHFFFAOYSA-M	No	0.3	148.043	-1
21968832	SCHEMBL1650307			C7H14N2O4S	C(C(CSCC(C(=O)O)N)N)C(=O)O	QODXDYZXQGDERT-ROLXFIACSA-N	No	-6.4	222.067	0
21564613	NA			C6H5N3O6	C1C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	IAKZRHCDCDYOSQ-UHFFFAOYSA-N	No	0.8	215.018	0
21866286	NA			C6H7N2O+	C1=CC=C(C=C1)N[NH+]=O	KOOMFXGDLMRWSN-UHFFFAOYSA-O	No	1.6	123.056	1
21864131	SCHEMBL15623			C7H4N2O7	C1=CC(=C(C(=C1)[N+](=O)[O-])O[N+](=O)[O-])C(=O)O	SWVZFBQBTSLCKF-UHFFFAOYSA-N	No	1.4	228.002	0
21839852	159874-26-7			C10H18N2O	C1CCN(C(=O)C1)C2CCNCC2	FCGOUOJEQGSCEI-UHFFFAOYSA-N	No	0.3	182.142	0
21708759	benzimidazol carbamate			C8H7N3O2	C1=CC=C2C(=C1)N=CN2OC(=O)N	AHGNXJYQZLZKFZ-UHFFFAOYSA-N	No	1.1	177.054	0
21983278	SCHEMBL315867			C20H14O5	C1C=CC=C2C1C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	XGHHVTYKAQXXJX-UHFFFAOYSA-N	No	2.9	334.084	0
21883392	SCHEMBL1415518			C8H18N3+	CC[N+](=C=N)CCCN(C)C	RHPGWLJXJXMFFW-UHFFFAOYSA-N	No	1.7	156.15	1
21666878	1,1-Dibromo-1-chloropropane			C3H5Br2Cl	CCC(Cl)(Br)Br	SPWFJAQWRNXTDR-UHFFFAOYSA-N	No	3.3	235.843	0
21737995	Trichlordiphenylharnstoff			C13H9Cl3N2O	C1=CC=C(C=C1)NC(=O)NC2=C(C(=C(C=C2)Cl)Cl)Cl	KPOYDLLPVNBIGV-UHFFFAOYSA-N	No	4.3	313.978	0
21895756	Octachloro-dipropyl ether			C6H6Cl8O	CCC(OC(C(C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl	SAZLNSXUHBEDDM-UHFFFAOYSA-N	No	6	377.787	0
21918202	SCHEMBL329252			C21H13ClO5	C1=CC2=C(C=C1CCl)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	FHISADHDXPABSS-UHFFFAOYSA-N	No	3.8	380.045	0
21734221	SCHEMBL201046			C12H12BN2O2	[B](OC1=CC=C(C=C1)N)OC2=CC=C(C=C2)N	NNYNBQWMUWDKOG-UHFFFAOYSA-N	No	NA	227.099	0
21809742	N-(carbamoylamino)formamide			C2H5N3O2	C(=O)NNC(=O)N	RMFJTEMHOPPQER-UHFFFAOYSA-N	No	-1.5	103.038	0
21937039	NA			C16H14O4	C1=CC=C(C=C1)COC(=O)C(C2=CC=CC=C2)OC=O	DXKOQXCPJHYROM-UHFFFAOYSA-N	No	3.2	270.089	0
21532430	pyrrolinecarboxylic acid			C5H7NO2	C1CN(C=C1)C(=O)O	VDVJQFLGCFFFBP-UHFFFAOYSA-N	No	0.3	113.048	0
21585022	tetroxane			C2H4O4	C1COOOO1	NGCMLEQSKQCTAK-UHFFFAOYSA-N	No	0	92.011	0
21578991	NA			C12H24N2O	CCC1(C(=NC(N1O)(CC)CC)C)CC	SDDGWDXBVOMAKG-UHFFFAOYSA-N	No	2.7	212.189	0
21971790	Aminogalaktose			C6H13NO6	C(C(C(C(C(C(=O)N)O)O)O)O)O	JCZPMGDSEAFWDY-MGCNEYSASA-N	No	-4	195.074	0
21972595	SCHEMBL453385			C5H12NO5P	C(CCP(=O)(O)ON)CC(=O)O	MFAFGEDGGIPPQF-UHFFFAOYSA-N	No	-3.9	197.045	0
21881596	1-ethylnicotinamide			C8H12N2O	CCN1CC(=CC=C1)C(=O)N	IKQFHPOZPYEPOW-UHFFFAOYSA-N	No	0.2	152.095	0
21899749	nitrosalicylsaure			C7H5NO5	C1=CC=C(C(=C1)C(=O)O)O[N+](=O)[O-]	GZJIQNJINXQYTG-UHFFFAOYSA-N	No	1.8	183.017	0
21918474	SCHEMBL348705			C9H9NO	C1C(NC2=CC=CC=C21)C=O	WJPUSBXHRMJFCB-UHFFFAOYSA-N	No	1.5	147.068	0
21896438	SCHEMBL1405827			C5H7NO3	C(C(CO)C#N)C(=O)O	FGWGPHMAARHXDV-UHFFFAOYSA-N	No	-1.2	129.043	0
21536794	SCHEMBL11508466			C16H17NO	C1CCN(C1)C2=CC=CC=C2OC3=CC=CC=C3	CINDTCCKWUFSSO-UHFFFAOYSA-N	No	4.1	239.131	0
21896384	65938-74-1			C12H7NO2	C1=CC=C2C(=C1)N=C3C(=O)C=CC=C3O2	FIZIRKROSLGMPL-UHFFFAOYSA-N	No	1.8	197.048	0
21864436	Vincristine sulfate			C46H58N4O14S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	AQTQHPDCURKLKT-UHFFFAOYSA-N	Yes	NA	922.367	0
21868303	BROMOCRIPTINE MESYLATE			C33H44BrN5O8S	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O	NOJMTMIRQRDZMT-UHFFFAOYSA-N	Yes	NA	749.209	0
21935075	5,5-Diphenylhydantoin sodium salt			C15H12N2NaO2+	C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3.[Na+]	FJPYVLNWWICYDW-UHFFFAOYSA-N	Yes	NA	275.08	1
21864560	Caspofungin acetate			C56H96N10O19	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O	OGUJBRYAAJYXQP-UHFFFAOYSA-N	Yes	NA	1212.685	0
21872021	Cleocin			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-UHFFFAOYSA-N	Yes	NA	460.157	0
21946438	MIVACURIUM CHLORIDE			C58H80Cl2N2O14	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]	WMSYWJSZGVOIJW-QDBORUFSSA-L	Yes	NA	1098.499	0
21881649	18206-61-6			C31H28O12	COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O	JPFCOVZKLAXXOE-UHFFFAOYSA-N	No	2.7	592.158	0
21864427	Bleomycin sulfate			C55H85N17O25S4	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)[O-]	WUIABRMSWOKTOF-UHFFFAOYSA-N	Yes	NA	1511.479	0
21954319	137056-72-5			C32H56N2O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C	HIHOWBSBBDRPDW-UHFFFAOYSA-N	No	9	500.434	0
21584061	Epirubicin HCl			C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-UHFFFAOYSA-N	Yes	NA	579.151	0
21873177	Chondroitin 4-sulfate			C13H21NO15S	CC(=O)NC1C(C(C(OC1O)OS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	KXKPYJOVDUMHGS-UHFFFAOYSA-N	No	-4.8	463.063	0
21864425	daunorubcin hydrochloride			C27H30ClNO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl	GUGHGUXZJWAIAS-UHFFFAOYSA-N	Yes	NA	563.156	0
21958071	FLUVOXAMINE MALEATE			C19H25F3N2O6	COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)O)C(=O)O	LFMYNZPAVPMEGP-LSZIQPHSSA-N	Yes	NA	434.166	0
21917306	Quilonorm			CH2LiO3+	[Li+].C(=O)(O)O	HQRPHMAXFVUBJX-UHFFFAOYSA-N	Yes	NA	69.016	1
21680713	carbenicillin(2-)			C17H16N2O6S-2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)[O-])C(=O)[O-])C	FPPNZSSZRUTDAP-UWFZAAFLSA-L	No	2.4	376.073	-2
21583979	Cristallose			C7H5NNaO3S+	C1=CC=C2C(=C1)C(=O)NS2(=O)=O.[Na+]	WINXNKPZLFISPD-UHFFFAOYSA-N	Yes	NA	205.989	1
21678311	dihydrotachysterol			C28H46O	CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O	ILYCWAKSDCYMBB-KWOSLRGBSA-N	No	7.7	398.355	0
21625941	UNII-9T270O3E9P			C27H36N2O5	CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CC3CC4=CC(=C(C=C34)OC)OC	ACRHBAYQBXXRTO-NRFANRHFSA-N	No	2.4	468.262	0
21626477	Rhodionin			C21H20O11	CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O	CIAXXTSXVCLEJK-JOEVVYSCSA-N	No	0.9	448.101	0
21918476	23025-68-5			C40H54N8O8	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)N	QSBGWDDCOJYQGY-UHFFFAOYSA-N	No	0.9	774.406	0
21865524	Vanlev			C19H24N2O4S2	C1CC(N2C(C1)SCCC(C2=O)NC(=O)C(CC3=CC=CC=C3)S)C(=O)O	LVRLSYPNFFBYCZ-UHFFFAOYSA-N	No	2.8	408.118	0
21986909	potassium-magnesium citrate			C6H5KMgO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[K+]	MNWBULKLOQZRTN-UHFFFAOYSA-K	Yes	NA	251.952	0
21938862	FERROCENE			C10H10Fe	C1C=CC=[C-]1.C1C=CC=[C-]1.[Fe+2]	FBABTAKFJOGOMF-UHFFFAOYSA-N	Yes	NA	186.013	0
21889739	ALUMINUM TARTRATE			C12H12Al2O18	C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O.C(C(C(=O)[O-])O)(C(=O)[O-])O.[Al+3].[Al+3]	YGIMPIJCOSFCOM-UHFFFAOYSA-H	Yes	NA	497.965	0
21584522	Vinorelbine tartrate			C53H66N4O20	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	CILBMBUYJCWATM-UHFFFAOYSA-N	Yes	NA	1078.427	0
21922534	FLAG peptide			C41H60N10O20	C1=CC(=CC=C1CC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(=O)O)N)O	XZWYTXMRWQJBGX-UHFFFAOYSA-N	No	-12.9	1012.399	0
21865526	Eplerenone			C24H30O6	CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC	JUKPWJGBANNWMW-UHFFFAOYSA-N	No	1.4	414.204	0
21940933	Prochlorperazine maleate			C28H32ClN3O8S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	DSKIOWHQLUWFLG-LVEZLNDCSA-N	Yes	NA	605.16	0
21863269	Pentazocine lactate			C22H33NO4	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.CC(C(=O)O)O	QNLDTXPVZPRSAM-UHFFFAOYSA-N	Yes	NA	375.241	0
21769966	UNII-S04A852S5I			C17H21NO2	COC1CC=C2CCN3C2(C1)C4=C(CC3)C=CC(=C4)O	HJMBLPWMTXSDPK-RDJZCZTQSA-N	No	2	271.157	0
21981128	Fenoterol Hydrochloride			C17H22ClNO4	CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O.Cl	HNINVRLEFUPHLU-UHFFFAOYSA-N	Yes	NA	339.124	0
21525054	Gly-pro-arg			C13H24N6O4	C1CC(N(C1)C(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)O	JYPCXBJRLBHWME-UHFFFAOYSA-N	No	-5.8	328.186	0
21893804	CS-600			C15H18NaO3+	CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O.[Na+]	WORCCYVLMMTGFR-UHFFFAOYSA-N	Yes	NA	269.115	1
21725806	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-TVPHMGRTSA-N	No	0.6	408.142	0
21868027	2,4,5-trichlorophenolate			C6H2Cl3O-	C1=C(C(=CC(=C1Cl)Cl)Cl)[O-]	LHJGJYXLEPZJPM-UHFFFAOYSA-M	No	4.1	194.917	-1
21634109	Lacosamide (racemate)			C13H18N2O3	CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1	VPPJLAIAVCUEMN-UHFFFAOYSA-N	No	0.3	250.132	0
21982135	SCHEMBL4537894			C19H18N2O4S	CCC(=O)NS(=O)(=O)C1=CC=CC=C1C2=C(ON=C2C3=CC=CC=C3)C	UAIKDILVTTVJDN-UHFFFAOYSA-N	No	3.3	370.099	0
21932345	Li triflate			CHF3LiO3S+	[Li+].C(F)(F)(F)S(=O)(=O)O	MCVFFRWZNYZUIJ-UHFFFAOYSA-N	Yes	NA	156.976	1
21951433	water nickel sulfate			H2NiO5S	O.[O-]S(=O)(=O)[O-].[Ni+2]	LKNLEKUNTUVOML-UHFFFAOYSA-L	Yes	NA	171.898	0
21909834	Vanadyl acetylacetonate			C10H14O4V	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[V+2]	GROXHKBCYOBDIM-FDGPNNRMSA-L	Yes	NA	249.033	0
21881641	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-UHFFFAOYSA-N	No	4.2	811.473	0
21954885	GLUFOSINATE AMMONIUM			C5H18N3O4P	CP(=O)(CCC(C(=O)[O-])N)[O-].[NH4+].[NH4+]	VVEURHVHMYVHAO-UHFFFAOYSA-N	Yes	NA	215.103	0
21947068	73572-58-4			C44H59N5O8	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C	NGNZQSPFQJCBJQ-UHFFFAOYSA-N	No	6.6	785.436	0
21915779	SODIUM AMMONIUM TARTRATE			C4H8NNaO6	C(C(C(=O)[O-])O)(C(=O)[O-])O.[NH4+].[Na+]	QGKIJYBOYMJGHT-UHFFFAOYSA-M	Yes	NA	189.025	0
21872023	Lincomycin hydrochloride			C18H35ClN2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.Cl	POUMFISTNHIPTI-UHFFFAOYSA-N	Yes	NA	442.19	0
21868678	LENTINAN			C42H72O36	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O)O	MAXBMUKIXLNXGX-UHFFFAOYSA-N	No	-13.3	1152.38	0
21706784	Valnemulin			C31H52N2O5S	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C	LLYYNOVSVPBRGV-UHFFFAOYSA-N	No	5.3	564.36	0
21943991	DALFOPRISTIN		HMDB0015566	C34H50N4O9S	CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	SUYRLXYYZQTJHF-FUODUHIRSA-N	No	2.2	690.33	0
21637635	saikosaponin B3			C43H72O14	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O	GLQYFMRUYWFXGT-ZGFARVGISA-N	No	2.5	812.492	0
21724551	Tiamulin			C28H47NO4S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C	UURAUHCOJAIIRQ-LNPVQEOXSA-N	No	5.6	493.323	0
21763506	Olesoxime			C27H45NO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO)CCC34C)C	QNTASHOAVRSLMD-FCARAQADSA-N	No	8.8	399.35	0
21867904	Solbaleite			C20H38NaO7S+	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na+]	RCIJACVHOIKRAP-UHFFFAOYSA-N	Yes	NA	445.224	1
21677752	vanillactate			C10H11O5-	COC1=C(C=CC(=C1)CC(C(=O)[O-])O)O	SVYIZYRTOYHQRE-UHFFFAOYSA-M	No	0.7	211.061	-1
21881166	PLASTOQUINONE 9		HMDB0030130	C53H80O2	CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C	FKUYMLZIRPABFK-RLAZMVNUSA-N	No	18.2	748.616	0
21932302	UNII-GDQ48507AH			C17H38IN	CCCCCCCCCCCCCC[N+](C)(C)C.[I-]	AXRFZYRPSHSKBF-UHFFFAOYSA-M	Yes	NA	383.205	0
21788252	THbetaC			C12H14N2O	CC1C2=C(CCN1)C3=C(N2)C=CC=C3O	CKAPKIRGAPRHBU-UHFFFAOYSA-N	No	1.5	202.111	0
21608802	Roquefortine C			C22H23N5O2	CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25	SPWSUFUPTSJWNG-JJUKSXGLSA-N	No	3	389.185	0
21864164	Gardol			C15H29NNaO3+	CCCCCCCCCCCC(=O)N(C)CC(=O)O.[Na+]	KSAVQLQVUXSOCR-UHFFFAOYSA-N	Yes	NA	294.205	1
21976333	Monomethyl auristatin E			C39H67N5O7	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC	DASWEROEPLKSEI-UHFFFAOYSA-N	No	4.1	717.504	0
21629874	Kaikasaponin III			C48H78O17	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O	ISTWCKNDZOSMPU-UUOPLRLOSA-N	No	3.6	926.524	0
21933724	Brompheniramine maleate			C20H23BrN2O4	CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O	SRGKFVAASLQVBO-WLHGVMLRSA-N	Yes	NA	434.084	0
21596125	CERIN			C30H50O2	CC1C(=O)C(CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O	DSEKYWAQQVUQTP-XEWMWGOFSA-N	No	9.2	442.381	0
21674279	15-Thionosparteine			C15H24N2S	C1CCN2CC3CC(C2C1)CN4C3CCCC4=S	FMTULAUYHDPSOR-FQUUOJAGSA-N	No	2.2	264.166	0
21775225	azaspiracid			C47H71NO12	CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)C=CCC(O9)C=CCCC(=O)O)C)O)O)C)C	AHFHSIVCLPAESC-KFBGSVPSSA-N	No	3.7	841.498	0
21832305	57491-43-7			C6H6ClF2N	C1=CC(=C(C=C1F)F)N.Cl	KATANSIQEKNNCJ-UHFFFAOYSA-N	Yes	NA	165.016	0
21627940	Dipsacoside B			C53H86O22	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O	GFPLPBCJRRNZHM-ICUGHKHQSA-N	No	-0.3	1074.561	0
21882238	6-Ethylchenodeoxycholic acid			C26H44O4	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O	ZXERDUOLZKYMJM-UHFFFAOYSA-N	No	5.7	420.324	0
21775434	mycalolide b	C16902		C52H74N4O17	CC1C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)C=CCC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)O)C)OC)OC	ZYDMLFOHENLMIN-GTNGWFEESA-N	No	5	1026.505	0
21606566	Clivorine			C21H27NO7	CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C	YEGVHSDONMXATH-LKVOMWJFSA-N	No	2	405.179	0
21680609	Anhydroerythromycin A			C37H65NO12	CCC1C2(C(C(C3(O2)C(CC(O3)(C(C(C(C(C(=O)O1)C)OC4CC(C(C(O4)C)O)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)C)C)C)O)C	YKAVHPRGGAUFDN-HQFYLRQTSA-N	No	3.2	715.451	0
21872718	NSC192965			C17H37ClGeN2	CC[Ge]1(CCC2(CCN(C2)CCCN(C)C)CC1)CC.Cl	FYXUOECINAVYTO-UHFFFAOYSA-N	Yes	NA	378.186	0
21585214	Cerous chloride heptahydrate			CeCl3H14O7	O.O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Ce+3]	KPZSTOVTJYRDIO-UHFFFAOYSA-K	Yes	NA	370.886	0
21587369	UNII-F7YI574GFD			C51H43N13O12S6	CC=C1C2=NC(=CS2)C(=O)NC3CC(C(=O)OCC4=C5C(=C(C(=O)SCC(C6=NC(=CS6)C7=NC(=C(C=C7C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)O)C9=NC(=CS9)C(=O)NC(=C)C(=O)N)NC(=O)C1=CSC3=N1)NC5=CC=C4)C)O	OQAOHXRUMXWDLQ-ATVZKCIHSA-N	No	4.1	1221.148	0
21724347	Flavomycin			C69H107N4O35P	CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)O)(C)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(CCC6=O)O)O)O)O	PERZMHJGZKHNGU-HWQYKPDZSA-N	No	-0.7	1582.645	0
21603986	Polyphyllin B			C51H82O20	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1	OZIHYFWYFUSXIS-HDDFSWBLSA-N	No	0.2	1014.54	0
21578020	Galphimine A			C30H44O8	CC1=CCC2(CCC3(C4C(C(C5(COC(=O)C=CC5C4(CCC3(C2(C1)O)C(=O)OC)C)C(C)O)O)O)C)C	HRMXSRHLUOTLBH-PJFLNFRUSA-N	No	3.5	532.304	0
21598795	Curcumol			C15H24O2	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C	QRMPRVXWPCLVNI-GBUDGIQGSA-N	No	2.8	236.178	0
21883405	Acemannan		HMDB0040717	C66H101NO49	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC(=O)C)O)OC3C(OC(C(C3OC(=O)C)O)OC4C(OC(C(C4OC(=O)C)O)OC)CO)CO)CO)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)O	XOYXESIZZFUVRD-UHFFFAOYSA-N	No	-12.8	1691.544	0
21989623	1H-Imidazole-2-methanethiol			C4H6N2S	C1=CN=C(N1)CS	FQXRXTUXSODUFZ-UHFFFAOYSA-N	No	0.2	114.025	0
21896660	Mioflazine HCl	D05046		C29H34Cl4F2N4O3	C1CN(C(CN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.O.Cl.Cl	CAEGSEJNBXUDOD-UHFFFAOYSA-N	Yes	NA	666.132	0
21631106	Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O	LATYEZNGPQKAIK-HRCYFWENSA-N	No	0.7	584.189	0
21869060	3-Hydroxyvalerate			C5H9O3-	CCC(CC(=O)[O-])O	REKYPYSUBKSCAT-UHFFFAOYSA-M	No	0.6	117.055	-1
21884954	Dimethylphosphite			C2H6O3P-	COP([O-])OC	CZHYKKAKFWLGJO-UHFFFAOYSA-N	No	-0.5	109.005	-1
21594792	Actein			C37H56O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	NEWMWGLPJQHSSQ-VRNHVFNGSA-N	No	3.3	676.382	0
21906940	Fluasterone			C19H27FO	CC12CCCCC1=CCC3C2CCC4(C3CC(C4=O)F)C	VHZXNQKVFDBFIK-UHFFFAOYSA-N	No	5.1	290.205	0
21922507	apicidin			C34H49N5O6	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC	JWOGUUIOCYMBPV-UHFFFAOYSA-N	No	4.4	623.368	0
21723007	Isosilybin	C16808		C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	FDQAOULAVFHKBX-DBMPWETRSA-N	No	2.4	482.121	0
21849939	ER-37328			C22H22ClN3O3	CN(C)CCC1C(=O)C2=CN=CN3C2=C(C1=O)C4=C3CCC5=C4CC=CC5=O.Cl	WTKWSQVGFMBOGJ-UHFFFAOYSA-N	Yes	NA	411.135	0
21677595	9S,10R-methylene-octadecanoic acid			C19H36O2	CCCCCCCCC1CC1CCCCCCCC(=O)O	PDXZQLDUVAKMBQ-MSOLQXFVSA-N	No	7.2	296.272	0
21584661	N-Methylcarbamate			C2H4NO2-	CNC(=O)[O-]	UFEJKYYYVXYMMS-UHFFFAOYSA-M	No	0.3	74.024	-1
21633072	Pseudoginsenoside F11			C42H72O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O	JBGYSAVRIDZNKA-NKECSCAMSA-N	No	1.9	800.492	0
21871794	3-Hydroxyoctanoate			C8H15O3-	CCCCCC(CC(=O)[O-])O	NDPLAKGOSZHTPH-UHFFFAOYSA-M	No	2.1	159.102	-1
21636111	Methyl protodioscin			C52H86O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC	HSSJYSJXBOCKQM-VQRJNZFBSA-N	No	-0.7	1062.561	0
21976320	4-hydroxyvalerate			C5H9O3-	CC(CCC(=O)[O-])O	FMHKPLXYWVCLME-UHFFFAOYSA-M	No	0.5	117.055	-1
21724548	Pleuromutilin			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-BWQWJNJNSA-N	No	3.5	378.241	0
21581900	13224-99-2			C8H14O6	CC1OCC2C(O1)C(C(C(O2)O)O)O	VZPBLPQAMPVTFO-ACQOQSQZSA-N	No	-1.8	206.079	0
21633078	Tfc-612			C22H38O5S	CCCCC(C)CC(C=CC1C(CC(=O)C1SCCCCCC(=O)OC)O)O	KMYUINCCFSNYPC-AGGIKGRWSA-N	No	4	414.244	0
21668683	UNII-2A97XP2V7I			C37H56O10	CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	GCMGJWLOGKSUGX-WUHYQCRDSA-N	No	3.9	660.387	0
21596585	Isoline			C20H29NO7	CCC1(CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C)O	IYLGZMTXKJYONK-OZZRQTCFSA-N	No	1	395.194	0
21561644	65520-06-1			C5H6ClNO	C1=CC(=CN=C1)O.Cl	MMYJPKBZGYMSPD-UHFFFAOYSA-N	Yes	NA	131.014	0
21578019	galphimine E			C32H46O9	CC1=CCC2(CCC3(C4C(C(C5(COC(=O)C=CC5C4(CCC3(C2(C1)O)C(=O)OC)C)C(C)O)OC(=O)C)O)C)C	MAASNULAYUTHCM-STODXTIPSA-N	No	3.5	574.314	0
21774848	NG 012			C32H38O15	CC1CC2=CC(=CC(=C2C(=O)OC(CC(=O)OC(CC(=O)OC(CC3=CC(=CC(=C3C(=O)OC(CC(=O)O1)C)O)O)C)CO)C)O)O	QFILNQIVBJLREP-RZOYPLJHSA-N	No	3.9	662.221	0
21588226	Tenuifolin			C36H56O12	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C	DBJLNNAUDGIUAE-YGIRLYIESA-N	No	2.2	680.377	0
21606528	7alpha-hydroxytheonellasterol			C30H50O2	CCC(CCC(C)C1CCC2=C3C(CCC12C)C4(CCC(C(=C)C4CC3O)O)C)C(C)C	QHONYVSXQIQORT-SWHREZDZSA-N	No	7.2	442.381	0
22044279	mono-octyl-phenyl ether			C28H42O	CCCCCCCCC1=CC=C(C=C1)OC2=CC=C(C=C2)CCCCCCCC	PIIRYSWVJSPXMW-UHFFFAOYSA-N	No	11.5	394.324	0
22149978	SCHEMBL4731540			C24H14Cl2O7	CC(=O)C1=C(C(=C(C2=C1C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)Cl)Cl)C(=O)C	LBOBYMKFFOOGKW-UHFFFAOYSA-N	No	4	484.012	0
22023263	SCHEMBL2348289			C16H22O4	CCCCC(CC)CC1=CC=CC(=C1C(=O)O)C(=O)O	HDTDVHSNTKJDFV-UHFFFAOYSA-N	No	4.7	278.152	0
22022120	iodoquinazolinone			C8H5IN2O	C1=CC2=C(NC(=O)N=C2C=C1)I	DGHSHWFCCLCSMN-UHFFFAOYSA-N	No	1.3	271.945	0
22116308	acetoxy sulfide			C4H6O4S	CC(=O)OSOC(=O)C	IJCLNNVOXZFUEK-UHFFFAOYSA-N	No	0.6	149.999	0
22499071	triazepinone			C4H3N3O	C1=CC(=O)N=NN=C1	FZBHUSOKLCORHH-UHFFFAOYSA-N	No	0.1	109.028	0
22223704	CHEMBL63017			C7H7N3	C1=CN(C=C1)C2=NC=CN2	DZKKLSBFBABFKQ-UHFFFAOYSA-N	No	0.8	133.064	0
22352755	SCHEMBL2371279			C5H6O3	C(C=O)C(C=O)C=O	QGPGKCTWMYIIPB-UHFFFAOYSA-N	No	-1.2	114.032	0
22186063	SCHEMBL210165			C16H31OSe	CCCCCCCCCCCCCCCC(=O)[Se]	VLUHZRATVZGZDC-UHFFFAOYSA-N	No	NA	319.154	0
22034936	4-Hydroxy-3-nitrophenylacetaldehyde			C8H7NO4	C1=CC(=C(C=C1CC=O)[N+](=O)[O-])O	OXYOFULKSNCNRY-UHFFFAOYSA-N	No	1.4	181.038	0
22247073	SCHEMBL756427			C8H5Br5	C1=CC=C(C=C1)C(C(Br)(Br)Br)(Br)Br	GZBJRGPSQKFJGH-UHFFFAOYSA-N	No	5.6	499.627	0
22013201	SCHEMBL7899659			C11H15NO2	CCC(CC1=CC=CC=C1)(C(=O)N)O	MJBKIPKFNSVRSD-UHFFFAOYSA-N	No	1.2	193.11	0
22085362	17954-98-2			C27H46O2	CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	RZPAXNJLEKLXNO-DTCYQEDSSA-N	No	7	402.35	0
22007048	1-(3,4-methylenedioxyphenyl)-2-aminopentane			C12H17NO2	CCCC(CC1=CC2=C(C=C1)OCO2)N	BWUFCVGRQFOTOA-UHFFFAOYSA-N	No	2.5	207.126	0
22011568	SCHEMBL13733579			C12H19O10PS2	CCOC(=O)CC(C(=O)OC(C)(C(=O)O)C(=O)O)SP(=S)(OC)OC	KOKOOLHQTMYIQF-UHFFFAOYSA-N	No	1.6	418.016	0
22239673	SCHEMBL108634			C20H12Cl2O5	C1=CC(C2(C(=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)Cl)Cl	GXXQVPBLGZUXFR-UHFFFAOYSA-N	No	3.6	402.006	0
22167491	N-Lactoyl-Tyrosine			C12H15NO5	CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)O	XBOGARDIMVJTKF-UHFFFAOYSA-N	No	-0.9	253.095	0
22239901	SCHEMBL1661042			C21H24FN5O4S	C1CC(C(C1)O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CSC5=CC=CC=C5F)O)O	IZRXENCTXNMAMI-UHFFFAOYSA-N	No	2.3	461.153	0
22227524	SCHEMBL215137			C24H16Cl2O7	CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=CC=CCC5C(=O)O4)Cl)OC(=O)C)Cl	XFOAYUJBTIMCAO-UHFFFAOYSA-N	No	4.4	486.027	0
22178470	SCHEMBL2778			C12H10O6	CC(=O)OC(=O)C1=CC=CC=C1C(=O)OC(=O)C	HCGVMMGWYCBDDX-UHFFFAOYSA-N	No	1.1	250.048	0
22284063	SCHEMBL7397717			C4H8N2O2	C(C(C=O)N)C(=O)N	FVRHIJPPPSYMGI-UHFFFAOYSA-N	No	-2.3	116.059	0
22326029	SCHEMBL570943			C2HF3O2	C(C(=O)OF)(F)F	GETPKFJALYLGLT-UHFFFAOYSA-N	No	1.5	113.993	0
22024899	tetra-ethoxypropane			C11H24O4	CCOC(C)C(OCC)(OCC)OCC	AIZCZOKUSVBWOO-UHFFFAOYSA-N	No	1.6	220.167	0
22272671	SCHEMBL1278377			C10H20O2	CCCCCC(CC(=O)C)CO	ROIBWNFUYNFPHD-UHFFFAOYSA-N	No	2	172.146	0
22461760	SCHEMBL1000256			C10H6F6O2	CC(=O)OC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	RXODXUXEPLXBIC-UHFFFAOYSA-N	No	3.4	272.027	0
22482387	SCHEMBL5214430			C11H24O2	CC(CCCCCCO)CCCO	PULHRJBWHYSMLE-UHFFFAOYSA-N	No	2.7	188.178	0
22016617	ethyl ((3,4,5-trihydroxy-6-((4-(4-isopropoxybenzyl)-1-isopropyl-5-methyl-1H-pyrazol-3-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl) carbonate			C26H38N2O9	CCOC(=O)OCC1C(C(C(C(O1)OC2=NN(C(=C2CC3=CC=C(C=C3)OC(C)C)C)C(C)C)O)O)O	UAOCLDQAQNNEAX-UHFFFAOYSA-N	No	3	522.258	0
22175537	NA			C33H41ClN2O9	CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC	CMLUGNQVANVZHY-UHFFFAOYSA-N	No	3.8	644.25	0
22398415	2,4(1H,3H)-Pyrimidinedione, chloro-			C4H3ClN2O2	C1=CN(C(=O)NC1=O)Cl	STEQWPADCGBGST-UHFFFAOYSA-N	No	-0.2	145.988	0
22035424	dimethoxyphosphate			C2H7O6P	COOP(=O)(O)OOC	WKBFVGCODBSWLW-UHFFFAOYSA-N	No	-0.9	157.998	0
22034046	SCHEMBL1157244			C12H32N4O3P2	CC(C)N(C(C)C)P(=O)(N(C(C)C)C(C)C)OP(=O)(N)N	INMCMKYHPLDLLX-UHFFFAOYSA-N	No	0.9	342.195	0
22219025	SCHEMBL18207206			C12H17NO2	CCC(C)(CC1=CC=CC=C1)N2OCO2	RCCRSZGAGHFKHG-UHFFFAOYSA-N	No	3.3	207.126	0
22355148	149982-11-6			C17H11N3O4	C1=CC(=NC(=C1)C2=NC(=CC=C2)C(=O)O)C3=NC(=CC=C3)C(=O)O	IBKNKOTZIPJEKR-UHFFFAOYSA-N	No	1.8	321.075	0
22389998	SCHEMBL1269939			C12H18N2O4S	CCCCNC(=O)N(O)S(=O)(=O)C1=CC=C(C=C1)C	LOAJTKOXLBEAIX-UHFFFAOYSA-N	No	1.8	286.099	0
22381025	ACMC-1BVLI			C7H2BrF5	C1=CC(=C(C(=C1C(F)(F)Br)F)F)F	MAPGPYUCWDFONP-UHFFFAOYSA-N	No	3.5	259.926	0
22386366	SCHEMBL576279			C18H18O2	C1COC(=O)C1(CC2=CC=CC=C2)CC3=CC=CC=C3	UCQAGVHISBIIKI-UHFFFAOYSA-N	No	4	266.131	0
22036716	2,3-epoxysuccinaldehyde			C4H4O3	C(=O)C1C(O1)C=O	IRJHVNZVWOCVLV-UHFFFAOYSA-N	No	-1	100.016	0
22327703	SCHEMBL15771			C10H14O4	C=C(C(CC1CO1)CC2CO2)C(=O)O	DVHQAMAUGGZMPF-UHFFFAOYSA-N	No	0.5	198.089	0
22340974	SCHEMBL1324109			C14H24N2	CCCCN(CCCC)C1=CC=CC=C1N	ZWAAKLAHTGGOEJ-UHFFFAOYSA-N	No	3.9	220.194	0
22337952	1-phenyl-4-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalene		HMDB0040519	C24H24	C1CC(C2=CC=CC=C2C1CCC3=CC=CC=C3)C4=CC=CC=C4	ILCNDBNTTSAFLO-UHFFFAOYSA-N	No	7	312.188	0
22343004	SCHEMBL4063925			C20H21FN4O4S	C1CCS(N(C1)C2=NC(=C(C3=C2C=CC=N3)O)C(=O)NCC4=CC=C(C=C4)F)(O)O	DYFGCEMYTOONGS-UHFFFAOYSA-N	No	3.4	432.127	0
22311168	SCHEMBL637247			C3H6FNO2	C(C(N)F)C(=O)O	FTXPZLMYYLMDIR-UHFFFAOYSA-N	No	-3	107.038	0
22027528	SCHEMBL193750			C7H6N2O3S	C1=CC2=C(C(=C1)N)S(=O)(=O)NC2=O	TVTYWZAUGVDZKU-UHFFFAOYSA-N	No	-0.3	198.01	0
22243164	SCHEMBL6463121			C5H5NOS	C1=CC(=O)NSC=C1	DBUISKTZMAMFFW-UHFFFAOYSA-N	No	0.6	127.009	0
22287607	SCHEMBL6306882			C8H20NO2PS	CCOP(=O)(C)SCCNC(C)C	HVQVDNCMXCHHPA-UHFFFAOYSA-N	No	0.8	225.095	0
22491096	NA			C9H18O9	C(C(C(C(C1C(C(C(C(O1)O)O)O)O)O)O)O)O	JFEBLWKYMNUVDT-UHFFFAOYSA-N	No	-4.4	270.095	0
22141955	SCHEMBL3256811			C5H7NO3	C(C#N)C(CO)C(=O)O	MGWGVAMJMYUQHT-UHFFFAOYSA-N	No	-1.2	129.043	0
22352249	Butyl 6-hydroxyhexanoate			C10H20O3	CCCCOC(=O)CCCCCO	CEQMDSFVFKDZCR-UHFFFAOYSA-N	No	1.7	188.141	0
22397654	SCHEMBL5667976			C14H12O	C1=CC=C2C3C=CC=CC3OC=CC2=C1	QZXTZDLVJVQNKD-UHFFFAOYSA-N	No	3.4	196.089	0
22016588	SCHEMBL219762			C6H18O24P6	C1(C(C(C(C(C1O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)O	RRDAJLWGLVHXIB-UHFFFAOYSA-N	No	-10.3	659.861	0
22145432	SCHEMBL8554			C13H9NS	C1=CC2=CSN=C3C=CC=CC3=C2C=C1	RCZNTCRHZYKQIC-UHFFFAOYSA-N	No	2.6	211.046	0
22451666	CHEMBL97605			C9H11FN2O	C1CNC1COC2=C(N=CC=C2)F	GVOOYVOZPRROMP-UHFFFAOYSA-N	No	1	182.086	0
22053620	SCHEMBL475586			C12H10N2	C1C2=CC=CC=C2N=CC3=CC=CN31	PKAYIRZWXVXVLM-UHFFFAOYSA-N	No	1.8	182.084	0
22069917	thioxoacetamide			C2H3NOS	C(=S)C(=O)N	DEZLEFZKOWWHHV-UHFFFAOYSA-N	No	-0.4	88.994	0
22107646	SCHEMBL6580069			C14H10Cl4	C1=CC=C(C(=C1)C(CC2=CC=C(C=C2)Cl)(Cl)Cl)Cl	HGOCOMISJRSIKY-UHFFFAOYSA-N	No	6.1	319.951	0
22492783	aminophosphonovaleric acid			C5H12NO5P	CCCC(C(=O)O)P(=O)(O)ON	GSNPDHKOFRJWKY-UHFFFAOYSA-N	No	-3.2	197.045	0
22134339	SCHEMBL48257			C5H3N5O	C1=NC2=NC(=O)N=C2C(=N1)N	WFSSNYXARPONJV-UHFFFAOYSA-N	No	-1.1	149.034	0
22186510	SCHEMBL1134751			C16H22O4	CCCCCCC1=C(C=CC(=C1C(=O)O)C(=O)O)CC	VAIMAWJOJSIQMJ-UHFFFAOYSA-N	No	4.7	278.152	0
22025301	SCHEMBL3842907			C26H20Cl2N4O4S	CN1C(=O)N(C(=O)C12CN(CC2C3=CC=C(C=C3)C#N)CC4=CC(=CS4)C(=O)O)C5=CC(=CC(=C5)Cl)Cl	NXNKJLOEGWSJGI-UHFFFAOYSA-N	No	1.7	554.058	0
22181984	Thiodiglycolic-dimethyl ester			C6H10O6S	COC(=O)C(O)SC(C(=O)OC)O	NGBLTEQMHBMVEJ-UHFFFAOYSA-N	No	-0.4	210.02	0
22272158	SCHEMBL467866			C6H6Cl6	C1CC(C(C(C1)(Cl)Cl)(Cl)Cl)(Cl)Cl	JCMKNCBLXDQLEA-UHFFFAOYSA-N	No	4.6	289.857	0
22001080	acetaldehyde peroxide			C2H2O3	C(=O)C1OO1	QJYDJILIHQIXNW-UHFFFAOYSA-N	No	-0.4	74	0
22287122	SCHEMBL3390237			C9H17NO2	CC1(CC1(C)C(=O)N(C)CO)C	UDSGFNPTFXGSAU-UHFFFAOYSA-N	No	0.8	171.126	0
22141801	SCHEMBL3442900			C9H19NO2	CC1(C(CCN(C1(C)C)O)O)C	YBHXJHPQUGLLCW-UHFFFAOYSA-N	No	1.1	173.142	0
22283791	diethyl hexyl phthalic acid			C18H26O4	CCCCCCC1=C(C(=CC(=C1CC)CC)C(=O)O)C(=O)O	JPVGNDHUQBNGGT-UHFFFAOYSA-N	No	5.5	306.183	0
22089328	5'-fluorouridine monophosphate			C9H12FN2O9P	C1=CN(C(=O)NC1=O)C2C(C(C(O2)C(OP(=O)(O)O)F)O)O	WEUTYEOKDYLERH-RCYBNZJXSA-N	No	-3.1	342.026	0
22142125	SCHEMBL1537499			C16H24N2O6	C1CC(N(C1)C(=O)CCCCC(=O)N2CCCC2C(=O)O)C(=O)O	HZLAWYIBLZNRFZ-UHFFFAOYSA-N	No	0	340.163	0
22490754	SCHEMBL991862			C11H13N	C1C=CC2C1NC3C2C=CC=C3	JHYXDWBVXIPTMC-UHFFFAOYSA-N	No	1.9	159.105	0
22320748	pyridylcyanoguanidine			C7H7N5	C1=CC=NC(=C1)N(C#N)C(=N)N	CPFPCHSTLBKFPH-UHFFFAOYSA-N	No	0.1	161.07	0
22024152	SCHEMBL183762			C18H23NO4	CCN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	GJNYTFSYDZCYQO-UHFFFAOYSA-N	No	1.2	317.163	0
22055063	4h-benzoxazine			C8H7NO	C1C=NOC2=CC=CC=C21	VYGALKFTVWDPBT-UHFFFAOYSA-N	No	1.3	133.053	0
22019838	1-imidazolyldodecane			C15H28N2	CCCCCCCCCCCCC1=NC=CN1	LEHNQGSPRXHYRT-UHFFFAOYSA-N	No	6.1	236.225	0
22173730	NA			CO5	C1(=O)OOOO1	CTQBRSUCLFHKGM-UHFFFAOYSA-N	No	0.6	91.975	0
22149505	SCHEMBL608159			C10H14O4	CC(=C)C(=O)OCCC(=O)CC(=O)C	QQAOFXIBCQBRAH-UHFFFAOYSA-N	No	0.6	198.089	0
22245026	Indolo[3,2-b]carbazole-6-carbaldehyde			C19H10N2O	C1=CC=C2C(=C1)C3=CC4=NC5=CC=CC=C5C4=C(C3=N2)C=O	OTWFDHQTFRXSAK-UHFFFAOYSA-N	No	3.3	282.079	0
22169445	SCHEMBL465460			C8H7ClN2S	CC1=NC2=C(C=C(C=C2)Cl)SN1	LBXCUWNYHJDGKP-UHFFFAOYSA-N	No	1.9	198.002	0
22091180	SCHEMBL1439260			C21H32O3	CC(=O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	UEWNVBNIVGLQPG-WGTNYMMVSA-N	No	3.1	332.235	0
22328222	6-MALEIMIDO-1-HEXANAL			C10H13NO3	C1=CC(=O)N(C1=O)CCCCCC=O	ZWIGHFZUSGHZEZ-UHFFFAOYSA-N	No	1.1	195.09	0
22267121	SCHEMBL1006522			C15H16O2	C1CC(OC2=CC=CCC21)(C3=CC=CC=C3)O	RARSXESQORCTET-UHFFFAOYSA-N	No	2.9	228.115	0
22361407	NA			C20H42O	CCCCCCCCCC(C(C)CCCCCCCC)O	DDLXKMKXOHMXLO-UHFFFAOYSA-N	No	9	298.324	0
22217046	(+)-Lupa-1-ene-3-one			C30H48O	CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(=O)C5(C)C)C)C)C	BVLATQJWOBJIGT-BHMAJAPKSA-N	No	9.8	424.371	0
22107311	791617-67-9			C15H10F6O2	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(C(F)(F)F)(F)F)F)O	QEQQAFXMPDXVSV-UHFFFAOYSA-N	No	4.7	336.058	0
22493021	5-methylchromone			C10H8O2	CC1=C2C(=O)C=COC2=CC=C1	HZIAGMKDGXMDGG-UHFFFAOYSA-N	No	1.9	160.052	0
22219467	1,3-diamino-1H-pyrimidine-2,4-dione			C4H6N4O2	C1=CN(C(=O)N(C1=O)N)N	WSGSLLGTPURFIO-UHFFFAOYSA-N	No	-2	142.049	0
22142450	4-chloro-2-methoxybenzoyl chloride			C8H6Cl2O2	COC1=C(C=CC(=C1)Cl)C(=O)Cl	OKEFBVALFLRAFV-UHFFFAOYSA-N	No	3	203.974	0
22020620	SCHEMBL532796			C8H11F5O3S	C1CCC(CC1)(C(C(F)(F)F)(F)F)S(=O)(=O)O	WBDDSGIJTASQHU-UHFFFAOYSA-N	No	2.5	282.035	0
22033670	SCHEMBL180646			C12H7Cl2NO2	C1=CC(=O)C=CC1=NC2=C(C(=C(C=C2)O)Cl)Cl	KLIFKSKTGGKSAX-UHFFFAOYSA-N	No	2.8	266.985	0
22338725	51000-94-3			C5H2F10	C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F	KECUJGHSJYUAKD-UHFFFAOYSA-N	No	3.7	252	0
22392830	SCHEMBL6632245			C17H15NO	CC1=NC2=CC=CC=C2C(=C1)COC3=CC=CC=C3	DBMMPRMYRGYYAO-UHFFFAOYSA-N	No	4.1	249.115	0
22016652	SCHEMBL1682184			C18H16O4	CC1=CC(=C(C(=C1)O)C(=O)CCC2=CC3=C(C=C2)OC=C3)O	JUMBPJHNJKFJSP-UHFFFAOYSA-N	No	4.1	296.105	0
22055086	NA			CH2N3O+	C1=[NH+]N=NO1	CQDAMYNQINDRQC-UHFFFAOYSA-O	No	0.4	72.02	1
22315915	nk 608			C31H24ClF6N3O2	C1CN(C(CC1NC(=O)C2=CC=NC3=CC=CC=C23)CC4=CC=C(C=C4)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F	NXLUTEDAEFXMQR-UHFFFAOYSA-N	No	7.6	619.146	0
22155812	SCHEMBL5610511			C6H9NO2	CC(=O)CC(CC#N)O	GQWPSMYPUFDOKQ-UHFFFAOYSA-N	No	-1	127.063	0
22259994	n-hydroxysulfosuccinamide			C4H8N2O6S	C(C(C(=O)NO)S(=O)(=O)O)C(=O)N	WMGABKFSUGMOEV-UHFFFAOYSA-N	No	-3.2	212.01	0
22002932	1,1,1,2,2,3,3,4,4-nonafluorononane			C9H11F9	CCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	GYDMBTYTWYNRGO-UHFFFAOYSA-N	No	5.7	290.072	0
22020420	SCHEMBL336896			C21H13ClO5	C1=CC2=C(C(=C1)CCl)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	BTTKUKVCMLFKCA-UHFFFAOYSA-N	No	3.8	380.045	0
22025885	SCHEMBL6098845			C12H9NS	C1=CC=C2C(=C1)C=CN3C=CC=C3S2	YAXACFRTWXKESQ-UHFFFAOYSA-N	No	3.3	199.046	0
22146169	OMEPRAZOLE SODIUM			C17H19N3NaO3S+	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC.[Na+]	KNVABRFVZVESIL-UHFFFAOYSA-N	Yes	NA	368.104	1
22141508	Clorina			C7H8ClNNaO2S+	CC1=CC=C(C=C1)S(=O)(=O)NCl.[Na+]	LICPYTZSKDBVAM-UHFFFAOYSA-N	Yes	NA	227.986	1
22325372	Calcium methacrylate			C8H10CaO4	CC(=C)C(=O)[O-].CC(=C)C(=O)[O-].[Ca+2]	OAKHANKSRIPFCE-UHFFFAOYSA-L	Yes	NA	210.02	0
22251426	Sodium glycerophosphate hydrate			C3H9Na2O7P	C(C(COP(=O)([O-])[O-])O)O.O.[Na+].[Na+]	OFNNKPAERNWEDD-UHFFFAOYSA-L	Yes	NA	233.988	0
22330991	438030-04-7			C18H22O5	CCCCCCC1=C(C2=C(C=C(C=C2)OCC(=O)O)OC1=O)C	RLKNMGYLNXTJGA-UHFFFAOYSA-N	No	4.4	318.147	0
22392424	Protopanaxatriol			C30H52O4	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C	SHCBCKBYTHZQGZ-UHFFFAOYSA-N	No	5.9	476.387	0
22292458	tylosin tartrate			C50H83NO23	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.C(C(C(=O)O)O)(C(=O)O)O	ICVKYYINQHWDLM-IUMCVANKSA-N	Yes	NA	1065.536	0
22053264	4-phenylbutanoate			C10H11O2-	C1=CC=C(C=C1)CCCC(=O)[O-]	OBKXEAXTFZPCHS-UHFFFAOYSA-M	No	3.1	163.076	-1
22083401	Evoxac			C10H18ClNOS	CC1OC2(CN3CCC2CC3)CS1.Cl	SURWTGAXEIEOGY-GNAZCLTHSA-N	Yes	NA	235.08	0
22476743	2-Oxothiazolidine-4-carboxylate			C4H4NO3S-	C1C(NC(=O)S1)C(=O)[O-]	BMLMGCPTLHPWPY-UHFFFAOYSA-M	No	0.5	145.991	-1
22179242	Pressinoic acid			C33H42N8O10S2	C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)O)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N	ICSANXSPLDFBSA-UHFFFAOYSA-N	No	-4.4	774.247	0
22058231	1-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid hydrochloride			C20H26ClNO2S2	CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C.Cl	YUKARLAABCGMCN-UHFFFAOYSA-N	Yes	NA	411.109	0
22313112	Zimeldine HCl			C16H18BrClN2	CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2.Cl	GELMUARXROJGSO-LFMIJCLESA-N	Yes	NA	352.034	0
22027015	Cefmenoxime hydrochloride			C16H18ClN9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl	HZYJYGJIOCXOTH-LQGGPMKRSA-N	Yes	NA	547.028	0
22267662	Zoniporide			C17H19ClN6O2	C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC=N4)C(=O)N=C(N)N.O.Cl	UCIJUEGJEFJRMP-UHFFFAOYSA-N	Yes	NA	374.126	0
22162659	123202-27-7			C25H42O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)(C)O)C	WAUIOEWDALWOPQ-UHFFFAOYSA-N	No	5.1	406.308	0
22296026	3,16-Dihydroxyandrost-5-en-17-one			C19H28O3	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O	QQIVKFZWLZJXJT-UKCBXNFQSA-N	No	2.7	304.204	0
22058225	DOLASETRON MESYLATE			C20H26N2O7S	CS(=O)(=O)O.C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54.O	QTFFGPOXNNGTGZ-UHFFFAOYSA-N	Yes	NA	438.146	0
22023143	677275-33-1			C36H44	CC(C)(C)C1=C2C=CC(=C3C2=C(C=C1)C4=C(C=CC5=C(C=CC3=C54)C(C)(C)C)C(C)(C)C)C(C)(C)C	UUGBGJGAHVLTRN-UHFFFAOYSA-N	No	12.4	476.344	0
22245511	Acesulfame potassium			C4H5KNO4S+	CC1=CC(=O)NS(=O)(=O)O1.[K+]	WBZFUFAFFUEMEI-UHFFFAOYSA-N	Yes	NA	201.958	1
22212685	17-Hydroxypregnanolone			C21H34O3	CC(=O)C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	LKQDFQLSEHWIRK-FNGNNRPOSA-N	No	3.7	334.251	0
22023730	GANAXOLONE			C22H36O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C	PGTVWKLGGCQMBR-UHFFFAOYSA-N	No	5	332.272	0
22227703	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-UHFFFAOYSA-N	No	3.9	466.176	0
22267855	Zoniporide dihydrochloride			C17H18Cl2N6O	C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC=N4)C(=O)N=C(N)N.Cl.Cl	ARZNPJAGKWHEHT-UHFFFAOYSA-N	Yes	NA	392.092	0
22251392	SCHEMBL245848			C15H35NO	CCCCCCCCCCCC[N+](C)(C)C.[OH-]	JVQOASIPRRGMOS-UHFFFAOYSA-M	Yes	NA	245.272	0
22242101	ferric nitrate hexahydrate			FeH12N3O15	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Fe+3]	HVENHVMWDAPFTH-UHFFFAOYSA-N	Yes	NA	349.962	0
22027053	Topane			C12H10NaO+	C1=CC=C(C=C1)C2=CC=CC=C2O.[Na+]	KSQXVLVXUFHGJQ-UHFFFAOYSA-N	Yes	NA	193.063	1
22141507	Chloramine-B			C6H6ClNNaO2S+	C1=CC=C(C=C1)S(=O)(=O)NCl.[Na+]	XXFQGNXPWZSRRK-UHFFFAOYSA-N	Yes	NA	213.971	1
22282168	SCHEMBL1617800			C23H15Cl2N3O3	C1=CC=C(C=C1)NC(=O)N(C2=CC=CC=C2)C3=CC(=NC4=CC(=CC(=C43)Cl)Cl)C(=O)O	SIEMVJREKJFVCG-UHFFFAOYSA-N	No	5.6	451.049	0
22214888	4-Fluoroproline			C5H8FNO2	C1C(CNC1C(=O)O)F	ZIWHMENIDGOELV-BKLSDQPFSA-N	No	-2.3	133.054	0
22049997	PH-797804			C22H19BrF2N2O3	CC1=C(C=C(C=C1)C(=O)NC)N2C(=CC(=C(C2=O)Br)OCC3=C(C=C(C=C3)F)F)C	KCAJXIDMCNPGHZ-UHFFFAOYSA-N	No	4.2	476.055	0
22146595	Ranatensin			C61H84N16O13S	CC(C)C(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)N)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5C(=O)C(C(C)C)NC(=O)C6CCC(=O)N6	AUOCWSNQHWTPIJ-UHFFFAOYSA-N	No	0.4	1280.612	0
22451705	Dalvastatin			C24H31FO3	CC1=C(C=CC(=C1)C2=C(C(CC(C2)(C)C)(C)C)C=CC3CC(CC(=O)O3)O)F	VDSBXXDKCUBMQC-BQYQJAHWSA-N	No	5	386.226	0
22287967	4698-29-7			C12H14N2O4S	C1=CC=C(C=C1)NC2=CC=C(C=C2)N.OS(=O)(=O)O	UVVQMPVXSOIGRJ-UHFFFAOYSA-N	Yes	NA	282.067	0
22002985	1,4-dihydroxyphthalonitrile			C8H6N2O2	C1=CC(C(C=C1O)C#N)(C#N)O	GNXDRIAMVNVFMO-UHFFFAOYSA-N	No	0.2	162.043	0
22096649	Aluminum chlorhydroxide			AlCl3O3	[O-]Cl.[O-]Cl.[O-]Cl.[Al+3]	WWHZEXDIQCJXSV-UHFFFAOYSA-N	Yes	NA	179.873	0
22017550	CHEMBL207566			C22H20F2N4O	C1CN(CCN1CCC2=C(C=C(C=C2)F)F)C(=O)C3=CC=CC4=C3NC=C4C#N	ZRXBCXGGXCXHCB-UHFFFAOYSA-N	No	3.2	394.161	0
22055035	Lubiprostone			C20H32F2O5	CCCCC(C1(CCC2C(O1)CC(=O)C2CCCCCCC(=O)O)O)(F)F	WGFOBBZOWHGYQH-UHFFFAOYSA-N	No	4	390.222	0
22027010	Lofentanil oxalate			C27H34N2O7	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2C)CCC3=CC=CC=C3)C(=O)OC.C(=O)(C(=O)O)O	CBKLICUQYUTWQL-UHFFFAOYSA-N	Yes	NA	498.237	0
22016064	Tramadol N-Oxide			C16H25NO3	C[N+](C)(CC1CCCCC1(C2=CC(=CC=C2)OC)O)[O-]	HBXKSXMNNGHBEA-UHFFFAOYSA-N	No	2.1	279.183	0
22878841	O-aminoalanine			C3H8N2O2	CC(C(=O)ON)N	CPFYYCSSFPWSNB-REOHCLBHSA-N	No	-1.1	104.059	0
22853446	SCHEMBL167845			C5H11N3O3	C(CC(=O)N)C(C(=O)ON)N	FWBDAHSKNXCJMX-VKHMYHEASA-N	No	-2.3	161.08	0
22808555	SCHEMBL34942			C15H12I3NO4	C1=CC(=CC=C1CC(C(=O)O)(N(I)I)I)OC2=CC=C(C=C2)O	HGTMNBCXVHLDTM-HNNXBMFYSA-N	No	2.1	650.79	0
22833520	SCHEMBL138938			C21H34O3	CCC1(CCC2C1(CCC3C2CCC4C3(CC(=O)C(C4)O)C)C)O	QPLFSAZMHUAMKE-FOCOMJRBSA-N	No	3.9	334.251	0
22958167	SCHEMBL1331594			C25H38O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	VFUIRAVTUVCQTF-NLJWLTPASA-N	No	2.3	466.257	0
22790321	SCHEMBL3651670			C8H11NO7	C(CC(=O)O)C(C(=O)O)NCC(=O)C(=O)O	XREHQPOYORRYEU-BYPYZUCNSA-N	No	-3.5	233.054	0
22833527	3-Hydroxycholest-5-en-7-one			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	YIKKMWSQVKJCOP-VOQCWCOYSA-N	No	7.5	400.334	0
22976653	TTPA			C42H36N2	CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=C4C=CC=CC4=C(C5=CC=CC=C53)N(C6=CC=C(C=C6)C)C7=CC=C(C=C7)C	FWXNJWAXBVMBGL-UHFFFAOYSA-N	No	12.4	568.288	0
22865124	SCHEMBL2543852			C7H15N5O4	COC(=O)C(CC(CN=C(N)N)[N+](=O)[O-])N	NPIPTNJCZHGTKJ-AKGZTFGVSA-N	No	-2.1	233.112	0
22794415	SCHEMBL1537424			C6H11NO2	CC1CCCN1C(=O)O	GULMJNUJAVNDBJ-RXMQYKEDSA-N	No	0.7	129.079	0
22950068	UK-370106-COOH			C35H44N2O5	CC1=C(C=CC(=C1)CCCC(CC(=O)O)C(=O)NC(C(=O)NC(COC)C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3	NSMABJUGSNPHMN-UHFFFAOYSA-N	No	6.3	572.325	0
22789058	SCHEMBL351754			C12H14N2O2	CC(CC1=CN(C2=CC=CC=C21)C(=O)O)N	INMMDWHNQTVWFB-MRVPVSSYSA-N	No	-0.6	218.106	0
22841546	di-phosphofructose			C6H14O12P2	C(C(C(C(C(=O)COP(=O)(O)O)OP(=O)(O)O)O)O)O	QHXJJAVTMZGTSF-UYFOZJQFSA-N	No	-5.4	339.996	0
22603387	SCHEMBL342184			C13H16N2O7S	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OOS(=O)(=O)O	HQMZLKFUKAJPOQ-UHFFFAOYSA-N	No	0.7	344.068	0
22790890	SCHEMBL13232			C24H32O6	CC1=CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3O)C)(C(=O)COC(=O)C)O)C	KPNIDZCPPLWNTK-RZNUTPGSSA-N	No	2.3	416.22	0
22874721	SCHEMBL5672088			C21H22O12	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	KZOBTPYFLMPYPM-VNKNHTOISA-N	No	-1	466.111	0
22799231	(2R,3S)-3,4-DImercaptobutane-1,2-diol			C4H10O2S2	C(C(C(CS)S)O)O	LHOLVWOLWSNGKW-QWWZWVQMSA-N	No	-0.4	154.012	0
22791241	NA			C21H31O8P	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)(O)O)O)C)O	BGSOJVFOEQLVMH-MKIDGPAKSA-N	No	0	442.176	0
22797612	338-95-4			C21H27FO5	CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O	WAIJIHDWAKJCBX-BOTUBNAHSA-N	No	1.5	378.184	0
22795248	L-Proline, 1-hydroxy-			C5H9NO3	C1CC(N(C1)O)C(=O)O	FGMPLJWBKKVCDB-BYPYZUCNSA-N	No	-1.8	131.058	0
22806366	SCHEMBL2051529			C26H22O10	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	FXJYOZKDDSONLX-XUGSVAECSA-N	No	2.3	494.121	0
22808055	SCHEMBL59881			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-BABIWEJYSA-N	No	4.3	449.314	0
22803390	SCHEMBL422290			C6H19O24P7	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	QQASWOALRVFBID-LXOASSSBSA-N	No	-9.9	691.843	0
22833545	SCHEMBL288333			C10H12N2O4	C1=CC=C(C(=C1)C(=O)CC(C(=O)O)NO)N	UUCINCLNAGSMEK-QMMMGPOBSA-N	No	-2.2	224.08	0
22958166	SCHEMBL149593			C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	GYNWSIBKBBWJJW-UYAZMSGYSA-N	No	2.8	468.272	0
22863191	nitrophenylalanine			C9H10N2O4	C1=CC=C(C=C1)CC(C(=O)O)N[N+](=O)[O-]	OPOTYPXOKUZEKY-QMMMGPOBSA-N	No	2.1	210.064	0
22790381	3-hydroxycholesterol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)O)C)C	CKHSXVWFWBFMFS-NFSSVYEPSA-N	No	7.8	402.35	0
22943245	SCHEMBL340227			C13H18ClNO2	CC(C)(C)NC(CO)C(=O)C1=CC(=CC=C1)Cl	MYCARDPPKMGEQK-NSHDSACASA-N	No	2.2	255.103	0
22840383	SCHEMBL3869591			C21H24N2O4S	C1=CC=C(C=C1)COC(=O)NC(CCCCN)C(=O)OC(=S)C2=CC=CC=C2	BRIDBGUUYXIQFU-SFHVURJKSA-N	No	3.6	400.146	0
22821231	SCHEMBL333809			C20H32O2	CC1CC2(C(CCC3C2CCC4(C3CCC4O)C)CC1=O)C	IKXILDNPCZPPRV-QTPRJOTNSA-N	No	4.2	304.24	0
22804795	1-Acetylcodeine			C20H23NO4	CC(=O)C1=CC(=C2C3=C1CC4C5C3(CCN4C)C(O2)C(C=C5)O)OC	HJJYTEXZNMFZAD-WYIOCLOVSA-N	No	0.8	341.163	0
22824539	SCHEMBL120562			C16H23N5O4	C1CCC(CC1)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	JMYXHPWPQWUMQA-XNIJJKJLSA-N	No	-0.1	349.175	0
22998707	52819-56-4			C12H22N2	CCCCCCCCCC1=NC=CN1	JPZKJZJFMLNIMB-UHFFFAOYSA-N	No	4.5	194.178	0
22792027	SCHEMBL137970			C28H46O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)O)C)C	HSZZZVBVEHMHKY-AWEQCRHCSA-N	No	9.2	430.345	0
22802597	SCHEMBL51348			C22H28O5	CC1=CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3=O)C)(C(=O)CO)O)C	WQSZRXRRKFXHGR-FBLYGUFWSA-N	No	1.4	372.194	0
22955578	SCHEMBL4423092			C7H12N2O4S	CC(C)(C(C(=O)O)N)SC(=O)CN=O	LPQSWWYVVYRQCA-RXMQYKEDSA-N	No	-2.8	220.052	0
22501448	SCHEMBL199201			C18H25NO3	CN1C2CCC1CC(C2)OC(=O)C(COC)C3=CC=CC=C3	OTTRPENKLJUDGY-UHFFFAOYSA-N	No	2.4	303.183	0
22796839	SCHEMBL80875			C5H9NO4S	C(C(C(=O)O)NCC(=O)O)S	VUCDIRJQEQYQRN-VKHMYHEASA-N	No	-3	179.025	0
22902865	AKOS032947317			C36H56O6	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)O	YJEJKUQEXFSVCJ-UHFFFAOYSA-N	No	9.1	584.408	0
22819629	SCHEMBL55083			C9H18O5S	CC(C)SC1C(C(C(C(O1)CO)O)O)O	BPHPUYQFMNQIOC-MBOVONDJSA-N	No	-0.5	238.087	0
22506569	CHEMBL450044			C23H28O9	CCOC(=O)OCC1C(C(C(C(O1)OC2=CC=CC=C2CC3=CC=C(C=C3)OC)O)O)O	QLXKHBNJTPICNF-UHFFFAOYSA-N	No	2.4	448.173	0
22841631	SCHEMBL409003			C19H28O4	CC12CCC3C(C1CCC2O)CCC4=CC(=O)C(CC34C)(O)O	VLVWFKPJXCILOD-DAQSZBFJSA-N	No	2	320.199	0
22843222	NA			C26H45NO6S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	AWDRATDZQPNJFN-UYFVBTOVSA-N	No	3.6	499.297	0
22809677	SCHEMBL1133955			C13H18N2O3S	CC(=O)NC1=CC=C(C=C1)OC(=O)C(CCSC)N	YYEIRWLJPIQMEX-LBPRGKRZSA-N	No	1	282.104	0
22717887	SCHEMBL6824195			C21H35N2O5P	CC(C)C(NC(=O)CCC1=CC=CC=C1)P(=O)(CC(CCCCCN)C(=O)O)O	DEWOTLFUKYSXIE-UHFFFAOYSA-N	No	-0.5	426.228	0
22613926	SCHEMBL13401328			C32H32ClN2O+	C1CC2=C3C(=C4C(=C2)C(=C5C=C6CCC[N+]7=C6C(=C5O4)CCC7)C8=CC=C(C=C8)CCl)CCCN3C1	PRUHJKMACIKBNI-UHFFFAOYSA-N	No	5.1	495.22	1
22800357	SCHEMBL185904			C6H13O10P	C(C(C(C(C(C(=O)OP(=O)(O)O)O)O)O)O)O	IMLGFCBIORERST-MGCNEYSASA-N	No	-4.7	276.025	0
22827681	SCHEMBL770501			C26H34O8	CC1=CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3O)C)(C(=O)COC(=O)CCC(=O)O)O)C	SHJXEFPRRDRRQX-IIDZBXRDSA-N	No	1.7	474.225	0
22956948	SCHEMBL6335627			C24H25N3O4	C1CCC(C(C1)C(=O)NC2=CC=C(C=C2)COC3=CC=NC4=CC=CC=C43)C(=O)NO	CTQQHSLVVFZJEY-RTBURBONSA-N	No	3.2	419.185	0
22822398	NA			C9H19NO5	CC(C)OC1C(C(OC(C1O)CO)O)N	PWIWVSMHFYWWPR-OKNNCHMLSA-N	No	-1.5	221.126	0
22805691	SCHEMBL313991			C10H13NO3	CC(CC1=C(C=C(C=C1)O)C(=O)O)N	QPQBZBQKMFJPRL-ZCFIWIBFSA-N	No	-1.4	195.09	0
22802542	SCHEMBL316530			C6H11O10P	C1(C(C(C(=O)OC(C1O)OP(=O)(O)O)O)O)O	ZWKJSOFJUCCNJK-AQKNRBDQSA-N	No	-4.2	274.009	0
22857898	NA			C22H25NO4	CC(C)(C)C1=CC=C(C=C1)N2CC(CC2=O)C3=CC(=C(C=C3)C(=O)O)OC	ZPWDKFLAMVCCET-OAHLLOKOSA-N	No	3.9	367.178	0
22815823	NA			C22H30O5	CC1=CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3O)C)(C(=O)CO)O)C	VVNDBKDEDMTMHN-UXBCDQCPSA-N	No	1.5	374.209	0
22761547	nonane sulfamide			C9H21NO2S	CCCCCCCCCS(=O)(=O)N	NLWIMJPEFDUCJU-UHFFFAOYSA-N	No	2.9	207.129	0
22842165	SCHEMBL2805424			C24H30O6	CC1=CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3=O)C)(C(=O)COC(=O)C)O)C	PSFYADMURLIVMO-FCUGKPCYSA-N	No	2.2	414.204	0
22961509	NA			C12H22O10	C(C1C(C(C(C(O1)C2C(C(C(C(O2)CO)O)O)O)O)O)O)O	PBBQKLHWPMPDKU-IXKFSGTESA-N	No	-4.2	326.121	0
22794253	SCHEMBL38256			C9H13N3O5	C1=C(NC(=O)N=C1)NC2C(C(C(O2)CO)O)O	RHCAZYILHJYUKB-STUHELBRSA-N	No	-2	243.086	0
22645028	fluorenylmethyl carbamate			C15H13NO2	C1C2=CC=CC=C2C3=C1C(=CC=C3)COC(=O)N	GDXXYJRQFQZYNL-UHFFFAOYSA-N	No	3.7	239.095	0
22817677	SCHEMBL54032			C18H30O13	CC(C)C(=O)OC1C(C(OC1(COC(=O)C)OC2C(C(C(C(O2)CO)O)O)O)CO)O	SOFLHPFCJKLSJL-BUDFFRDRSA-N	No	-2.1	454.169	0
22673298	pinacolylmethylphosphonic acid			C7H17O3P	CC(CP(=O)(O)O)C(C)(C)C	UZJXHJFKUSBWEL-UHFFFAOYSA-N	No	0.9	180.092	0
22954535	SCHEMBL2124851			C17H17N5O6S	C1=CC=C(C=C1)CSOC(C2C(C(C(O2)N3C=NC4=CN=CN=C43)O)O)[N+](=O)[O-]	AMEDAQJMCKXQSI-JCEUBWCUSA-N	No	0.3	419.09	0
22796600	387-79-1			C21H32O3	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	JERGUCIJOXJXHF-QUPIPBJSSA-N	No	3.1	332.235	0
22840182	SCHEMBL1168277			C12H26N2O7	C(CCN)CC(C(=O)OCC(C(C(C(CO)O)O)O)O)N	FIIUIDCUJHFJJQ-OGBGREFGSA-N	No	-3.8	310.174	0
22625151	SCHEMBL290474			C15H29FO2S	C(CCCCCCSCCC(=O)O)CCCCCF	UIDYEXGBCAVMAM-UHFFFAOYSA-N	No	5.4	292.187	0
22949130	NA			C33H41ClN6O2	C1CCC(CC1)C2(CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=CC=CC=C5CN4)CN6C=NC=N6	HLCHESOMJVGDSJ-UHFFFAOYSA-N	No	5.9	588.298	0
22794520	SCHEMBL136970			C11H21N3O5	C(CC(C(=O)CCC(C(=O)O)N)N)CC(C(=O)O)N	BLBQJQUHYYWVSC-ALKRTJFJSA-N	No	-6.7	275.148	0
22840794	SCHEMBL1504409			C7H16N4O2	CC(CC(C(=O)O)N)CN=C(N)N	PBBWIAQSYZNWPA-AKGZTFGVSA-N	No	-3.6	188.127	0
22861119	epsilon-carbamyl lysine			C7H15N3O3	C(CC(C(=O)N)N)CC(C(=O)O)N	FNJZWXAALSPDGJ-AKGZTFGVSA-N	No	-4.3	189.111	0
22874720	SCHEMBL5670997			C22H24O12	COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	BVSUBJQDBAUBQZ-KDNHCENWSA-N	No	0.4	480.127	0
22665302	7-amino-4-carbamoylmethylcoumarin			C11H10N2O3	C1=CC2=C(C=C1N)OC(=O)C=C2CC(=O)N	NTQCWVJNMKBKFB-UHFFFAOYSA-N	No	0	218.069	0
22860550	SCHEMBL381478			C12H13N5O3	C1C(C(OC1N2C=NC3=C2N=CN=C3N)C4C=CO4)O	ZWYXPSXIWUJHKM-MZGKANMLSA-N	No	-0.3	275.102	0
22796635	SCHEMBL6517401			C5H11NO2	CC(C(C)N)C(=O)O	RRWPLOJQTOADRZ-SRBOSORUSA-N	No	-2.5	117.079	0
22794884	SCHEMBL2693117			C10H15N5O13P2S	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)OS(=O)(=O)O)O	GCWYYXZQNSUOEN-KQYNXXCUSA-N	No	-5	506.986	0
22725651	2H-Pyrrol-2-one, 1,5-dihydro-1-hydroxy-			C4H5NO2	C1C=CC(=O)N1O	UNBFIJXMQSWODB-UHFFFAOYSA-N	No	-0.7	99.032	0
22799755	SCHEMBL359050			C2H7NO2S2	C(C(N)S(=O)O)S	QDYOZKNUWCMVJZ-UWTATZPHSA-N	No	-1.1	140.992	0
22712749	SCHEMBL1778617			C4H6O5	CC(C(=O)O)OC(=O)O	KHSYXLQFSBITHC-UHFFFAOYSA-N	No	0.2	134.022	0
22895177	SCHEMBL1128246			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCCC4)C)O)C	KZZKTKXOBANOSK-JDFHDHJPSA-N	No	9	386.355	0
22828849	SCHEMBL123714			C21H32O2	CC1CC23CCC4C(C(=CCC4(C2CCC1C3)C)C(=O)O)(C)C	ZEJXBIDFKPWGEX-ASKBVGEUSA-N	No	6.4	316.24	0
22800584	SCHEMBL341427			C19H21NO4	CC(=O)C1=CC(=C2C3=C1CC4C5C3(CCN4C)C(O2)C(C=C5)O)O	DUAISAINBBQDAF-LEPYJNQMSA-N	No	0.4	327.147	0
22801965	SCHEMBL592850			C6H10O6	C1C(C(C(C(C(=O)O1)O)O)O)O	WTXGYGWMPUGBAL-KKQCNMDGSA-N	No	-2.6	178.048	0
22791124	NA			C23H30O7	CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)CC(C34C)CC(=O)O	WQTRUUQMAFAVGV-ICKBDPQXSA-N	No	0.9	418.199	0
22850352	19887-85-5			C12H15NO8	C1=CC=C(C(=C1)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	KUWPCJHYPSUOFW-IIRVCBMXSA-N	No	-1.2	301.08	0
22848844	fluorescein glucuronide			C26H20O11	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O	RSSKCAKCONQQRX-XUGSVAECSA-N	No	1.9	508.101	0
22610993	SCHEMBL19305671			C12H9NO	C1C=CC=C2C1=NC3=CC=CC=C3O2	ALBAGFOMWMXIPP-UHFFFAOYSA-N	No	2.5	183.068	0
22848202	SCHEMBL264200			C10H13NO3	CC(CC1=CC(=C(C=C1)O)C(=O)O)N	ZAFMVDQSGFPTDN-ZCFIWIBFSA-N	No	-0.1	195.09	0
22790449	SCHEMBL7512			C21H29O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=CC34C)O	JDOZJEUDSLGTLU-KZUKIWJVSA-N	No	0	440.16	0
22960465	SCHEMBL224399			C18H24O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4O)O	QOZFCKXEVSGWGS-CFMFAIKLSA-N	No	3.7	288.173	0
22879292	SCHEMBL387310			C6H14N2O2	CC(C)CC(C(=O)ON)N	PVTLMCWEBPLDDB-YFKPBYRVSA-N	No	0.2	146.106	0
22883497	SCHEMBL145097			C21H28O6	CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O	SEKYBDYVXDAYPY-QOICZYBASA-N	No	1.2	376.189	0
22796609	pregn-5-ene			C21H34	CCC1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C	OVTZIJOGPKGLQV-BYZMTCBYSA-N	No	7.4	286.266	0
22797848	SCHEMBL2025994			C14H15N5O6	C1CC(=O)OC(C1=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	DMRWFHYXVKKNFR-BMRRNIKISA-N	No	-1.5	349.102	0
22845702	24-Nor Ursodeoxycholic Acid			C23H38O4	CC(CC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	QYYDXDSPYPOWRO-PFFZYYQLSA-N	No	4.6	378.277	0
22865611	SCHEMBL237564			C20H31N4O16P	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)OC2C(OC(C2O)N3C=CC(=NC3=O)N)COP(=O)(O)O)O)O	KWVRWGXVJIRXKK-RKSFOSEPSA-N	No	-7	614.147	0
22833533	SCHEMBL2303130			C18H34N2O13	C(CCN)CC(C(=O)OC1(C(C(C(C(O1)CO)O)O)O)C2C(C(C(C(O2)CO)O)O)O)NO	GSPWNUMFGCBNAM-HWQMAPHRSA-N	No	-5.1	486.206	0
22865125	SCHEMBL6689663			C16H14N2O3	C1CC(=O)NC1C(=O)NC(=O)C2=CC3=CC=CC=C3C=C2	CRZVKBJGNCDFJA-ZDUSSCGKSA-N	No	1.7	282.1	0
22995314	diamino-2-phenylindole			C14H13N3	C1=CC=C(C=C1)C2=C(C3=C(N2)C=CC=C3N)N	MDKGOTTVUWLPLW-UHFFFAOYSA-N	No	2.9	223.111	0
22806747	16a-Hydroxyprednisolone			C21H28O6	CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O	SEKYBDYVXDAYPY-YGICJOMNSA-N	No	1.2	376.189	0
22752115	SCHEMBL1288209			C4H10N2O3	CC(N(C(C)O)N=O)O	DVYWIXOKSLKQSK-UHFFFAOYSA-N	No	-0.1	134.069	0
22846437	lysine hydroperoxide			C6H14N2O3	C(CCN)CC(C(=O)OO)N	INKDNAZMZIFBJQ-YFKPBYRVSA-N	No	-1.1	162.1	0
22859473	SCHEMBL98065			C18H24NO6P	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)OP(=O)(O)O	FTCIHQBWROCOSS-XSSYPUMDSA-N	No	-1.2	381.134	0
22617441	SCHEMBL4107217			C10H14N2O	CC1=CC=C(C=C1)N(C)C(=O)CN	QXRHZMOXPPDAKV-UHFFFAOYSA-N	No	0.7	178.111	0
22619826	146847-76-9			C8H2Cl2N2O2	C1=C(C(=CC2=NC(=O)C(=O)N=C21)Cl)Cl	KPULYMSKFDKVDY-UHFFFAOYSA-N	No	0.9	227.949	0
22849314	SCHEMBL1627869			C9H11NO4	CC(C(=O)OC1=CC=CC(=C1O)O)N	VLSMMLZWBZZDBM-YFKPBYRVSA-N	No	0.5	197.069	0
22943248	SCHEMBL1686427			C13H18ClNO2	CC(C)(C)NC(CO)C(=O)C1=CC(=CC=C1)Cl	MYCARDPPKMGEQK-LLVKDONJSA-N	No	2.2	255.103	0
22885068	guanidino arginine			C7H17N7O2	C(CC(C(=O)O)NN=C(N)N)CN=C(N)N	VRTVCGMQWXYEIZ-BYPYZUCNSA-N	No	-2	231.144	0
22678862	NA			C36H56N3O4S+	CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC=C(C=C3)OCCCC[N+]45CCN(CC4)CC5)CCCC	SFAVZTHAIYYBKR-UHFFFAOYSA-N	No	6.5	626.399	1
22841739	SCHEMBL5943119			C19H22N6O4	C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N(C2=CC=CC=C2)[N+](=O)[O-]	PPQCEHVUPMMKMI-INIZCTEOSA-N	No	1.6	398.17	0
22928613	2-(formyloxy)acetic acid			C3H4O4	C(C(=O)O)OC=O	QPSGXYRAHOXLLI-UHFFFAOYSA-N	No	-0.3	104.011	0
22645970	SCHEMBL692135			C8H6Cl2O3	C1=CC=C(C=C1)OC(C(=O)O)(Cl)Cl	XEYINGFRHZCVKK-UHFFFAOYSA-N	No	2.7	219.969	0
22998912	SCHEMBL4997379			C4H7NO4	CC(=O)OCOC(=O)N	ZBYUCHKNRQMUCB-UHFFFAOYSA-N	No	-0.5	133.038	0
22842381	SCHEMBL1404234			C17H18N2O5	COC1=CC(=CC2=CC=CC=C21)C(=O)NC(=O)CCC(C(=O)O)N	RQUNJUUKFSHFEL-ZDUSSCGKSA-N	No	-1.1	330.122	0
22621474	SCHEMBL3628371			C6H10OS2	C=CCSSCC1CO1	WBSFKDANECRGOX-UHFFFAOYSA-N	No	1.2	162.017	0
22939017	SCHEMBL11204188			C15H13NO	C1C2=CC=CC=C2C3=C1C(=CC=C3)CC(=O)N	RSKYEBJMZIAEBV-UHFFFAOYSA-N	No	3.4	223.1	0
22798825	SCHEMBL1533282			C16H19NO5	CN1C2CCC1C(C(C2C(=O)C3=CC=C(C=C3)O)O)C(=O)O	PGTXQDJJERPUPG-BKELEFPXSA-N	No	-1.2	305.126	0
22867233	cholest-5-ene-3,7a-diol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	OYXZMSRRJOYLLO-BLXXGIKWSA-N	No	7.4	402.35	0
22789059	SCHEMBL965793			C7H14N4O3	C(CC(C(=O)OC=O)N)CN=C(N)N	VMZHUWQWDALSHZ-YFKPBYRVSA-N	No	-1.8	202.107	0
22855900	SCHEMBL50629			C12H18O12	C(C(C(C(C(C=O)OC(=O)CC(CC(=O)O)(C(=O)O)O)O)O)O)O	IYWFBVGSUGKYME-OGBBFBBLSA-N	No	-4.7	354.08	0
22789180	((2S,3S,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-2-yl)methyl decanoate			C22H40O12	CCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	DSDLUVQAJPJFTK-LUQRLMJOSA-N	No	0.4	496.252	0
22733531	SCHEMBL5142482			C15H12I2O4	C1=CC(=CC=C1CC(C(=O)O)(I)I)OC2=CC=C(C=C2)O	XUZMVWURIIIDPA-UHFFFAOYSA-N	No	4.2	509.883	0
22712917	Peroxide, methyl phenyl			C7H8O2	COOC1=CC=CC=C1	NLVRJWHXLBQZAU-UHFFFAOYSA-N	No	1.9	124.052	0
22799775	alpha-boc-l-lysine			C11H22N2O4	CC(C)(C)OC(=O)C(CCCCN)(C(=O)O)N	UJAXSMBQBPJDHB-NSHDSACASA-N	No	-2.3	246.158	0
22790277	SCHEMBL10034124			C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C	CAHGCLMLTWQZNJ-LPZYSZJKSA-N	No	8.9	426.386	0
22824082	SCHEMBL285427			C5H12N2O2S	C(CN)CSC(C(=O)O)N	GFKZVRQLWMMLBT-BYPYZUCNSA-N	No	-3.2	164.062	0
22864117	SCHEMBL2637544			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4(C3(CCCC4)C)O)C	LJSXUKQWGACPQQ-OQONYPHGSA-N	No	9.1	388.371	0
22874174	SCHEMBL8858359			C22H36N2O18	C(CN(CC(=O)O)CC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)N(CC(=O)O)CC(=O)O	GQLRILLYCAMBOL-ZGKAYTAUSA-N	No	-9.3	616.196	0
22931290	7-hydroxyindolin-2-one			C8H7NO2	C1C2=C(C(=CC=C2)O)NC1=O	JHVZKSRFHWHETG-UHFFFAOYSA-N	No	0.4	149.048	0
22824538	NA			C6H13NO2	CC(CC(C)N)C(=O)O	LQVGFAZAFLLLQE-BRJRFNKRSA-N	No	-2.1	131.095	0
22850650	SCHEMBL637541			C10H13N5O4	CC1=CN(C(=O)NC1=O)C2CCC(O2)CON=[N+]=[N-]	OFPUSTXYFCLHSA-JGVFFNPUSA-N	No	0.4	267.097	0
22870718	SCHEMBL560234			C15H14O9	C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)C(=O)O)O)O)O	PRYLPCLGPXGILY-HXMBFPRCSA-N	No	0	338.064	0
22858390	SCHEMBL160876			C6H12O8S	CC(C(C(C(C=O)OS(=O)(=O)O)O)O)O	GZBOEVIOYBKQHR-JGWLITMVSA-N	No	-2.8	244.025	0
22855168	SCHEMBL1133631			C9H15N3O2	CC(CC1=CN=CN1)(C(=O)O)N(C)C	KAELYJVRCUGUPZ-VIFPVBQESA-N	No	-2.1	197.116	0
22801376	SCHEMBL433564			C3H9NO2S2	C(CS)C(N)S(=O)O	JOXUBWKEJVADRL-GSVOUGTGSA-N	No	-0.8	155.007	0
22969313	SCHEMBL7914503			C22H30N2O	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4N5C=CN=C5)C)O	PRBTWKCJXZGRAL-BRNZWBCRSA-N	No	3.8	338.236	0
22851225	SCHEMBL8640393			C9H14N3O6+	C1=C[N+](C(=O)N=C1N)(C2C(C(C(O2)CO)O)O)O	UUYNXNJAUYOGOA-NKOUKZSMSA-O	No	-2.8	260.088	1
22743417	SCHEMBL1004223			C6H10N2O6	C(C(C(C(=O)O)(C(=O)O)C(=O)O)N)N	LFMNDICSJGWJIX-UHFFFAOYSA-N	No	-7.3	206.054	0
22865898	Biotin Diacid			C11H16N2O5S	C1C2C(C(S1)CCCC(C(=O)O)C(=O)O)NC(=O)N2	XWJBVGZSIAZDKJ-FXQIFTODSA-N	No	0.1	288.078	0
22619223	SCHEMBL191887			C8H5NO2S	C1=CSC(=C1)N2C(=O)C=CC2=O	YTULFXCDZRCDMD-UHFFFAOYSA-N	No	1.1	179.004	0
22860551	SCHEMBL4849765			C11H13N3O4	C1C(C(OC1N2C=CC(=NC2=O)N)C3C=CO3)O	FCXJVUUPFVUDKF-OPTJUTRRSA-N	No	-1.5	251.091	0
22792236	SCHEMBL1507599			C8H12N4O5	C1=NNC(=N1)C(=O)NC2C(C(C(O2)CO)O)O	AVCLDGQFAVNWLX-SHXFMUIJSA-N	No	-1.9	244.081	0
22868923	(3S)-3-amino-1-hydroxy-1,2,3,4-tetrahydroquinolin-2-one			C9H10N2O2	C1C(C(=O)N(C2=CC=CC=C21)O)N	HYTRYTZFJVVZAF-ZETCQYMHSA-N	No	0	178.074	0
22883519	SCHEMBL1857100			C16H18N3O10P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)C(C3=CC=C(C=C3)[N+](=O)[O-])OP(=O)(O)O)O	BZBXSWZWSPHAQR-PIGZVRMJSA-N	No	-1.5	443.073	0
22826844	N-Methacryloylalanine			C7H11NO3	CC(C(=O)O)NC(=O)C(=C)C	FQOWJGGXNSRNJS-YFKPBYRVSA-N	No	0.5	157.074	0
22902510	SCHEMBL1069271			C13H11I3O4	CC(=C)C(=O)OCCC1=C(C=C(C(=C1I)I)C(=O)O)I	UKKLLQYZJKYHHC-UHFFFAOYSA-N	No	4.5	611.779	0
22733533	SCHEMBL2580805			C15H11I3O4	C1=CC(=CC=C1C(C(C(=O)O)(I)I)I)OC2=CC=C(C=C2)O	VEFJXKMHEHMOHC-UHFFFAOYSA-N	No	4.7	635.779	0
22797772	NA			C8H13NOS	CC1C(SC2N1C(=O)C2)(C)C	DCACANQPOQORLM-CAHLUQPWSA-N	No	1.1	171.072	0
22870926	SCHEMBL1066418			C17H31NO13	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(CC(=O)C(C(C(C(CO)O)O)O)O)O)O	CPWAPUMZNGVRHW-VHWMGJMBSA-N	No	-6	457.18	0
22833499	Scopolamine hydrobromide			C17H22BrNO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br	WTGQALLALWYDJH-AKTDCHNFSA-N	Yes	NA	383.073	0
22600501	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-UHFFFAOYSA-N	Yes	NA	861.378	0
22836442	vitamin B12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-QJRSUKKJSA-L	Yes	NA	1354.567	0
22942549	Quinagolida			C20H33N3O3S	CCCN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC	GDFGTRDCCWFXTG-SCTDSRPQSA-N	No	3.1	395.224	0
22833874	APROTININ			C284H432N84O79S7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(=O)O)CCC(=O)O)C)CO)CCCCN)CC7=CC=CC=C7)CC(=O)N)CC(=O)N)CCCNC(=N)N)CCCCN)C)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)N)C(C)O)CC8=CC=CC=C8)C(C)C)CC9=CC=C(C=C9)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)C)CCCCN)C(C)O)CC1=CC=C(C=C1)O)CCC(=O)O)CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)C(C)O)CCCNC(=N)N)CCSC)CC(C)C)C)CCCCN)C)CC(=O)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CCCNC(=N)N)C(C)CC	ZPNFWUPYTFPOJU-UHFFFAOYSA-N	No	-25.4	6510.051	0
22833566	25-HYDROXYVITAMIN D2		HMDB0001438	C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-BJWBXCNSSA-N	No	6	412.334	0
22839208	MIVACURIUM CHLORIDE			C58H80Cl2N2O14	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]	WMSYWJSZGVOIJW-HMYBBXLASA-L	Yes	NA	1098.499	0
22827122	HYODEOXYCHOLIC ACID			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-NRYALLOPSA-N	No	4.9	392.293	0
22849799	CHEMBL111839			C23H32N4O8	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C	LPIARALSGDVZEP-CHZONSDFSA-N	No	-0.8	492.222	0
22840180	Sealdin			C17H17Cl2N	CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	VGKDLMBJGBXTGI-WHUIICBVSA-N	No	4.8	305.074	0
22525209	Telithromycin	"C12009;D01078"		C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-UJTBCPHMSA-N	No	4.2	811.473	0
22677198	4-(Aminobutyl)guanidine			C5H14N4	CCCC(N)N=C(N)N	ZZZRWRUUWKBDCY-UHFFFAOYSA-N	No	-0.9	130.122	0
22833530	Campestanol		HMDB0000534	C28H50O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	ARYTXMNEANMLMU-XKPVSPJHSA-N	No	9.6	402.386	0
22524140	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-MEBWOBETSA-N	No	4	904.446	0
22842006	aztreonam			C13H17N5O8S2	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N	WZPBZJONDBGPKJ-NACOFCMISA-N	No	0.3	435.052	0
22667410	ferric sulfate nonahydrate			Fe2H18O21S3	O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3]	FCKJABJGVFTWPW-UHFFFAOYSA-H	Yes	NA	561.82	0
22833497	mezerein			C38H38O10	CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8	DLEDLHFNQDHEOJ-NFBCHPIGSA-N	No	3.8	654.246	0
22812450	testosterone-17-glucuronide			C25H36O8	CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=CC(=O)CCC35C	NIKZPECGCSUSBV-MPQOHRGNSA-N	No	2	464.241	0
22821833	1852-49-9			C27H44O8	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)O	ZFFFJLDTCLJDHL-UDXHBKKHSA-N	No	3.8	496.304	0
22892188	Potassium borohydride			BK	[B-].[K+]	HHUJLKPGQMFFMS-UHFFFAOYSA-N	Yes	NA	49.973	0
22572548	10101-68-5			H8MnO8S	O.O.O.O.[O-]S(=O)(=O)[O-].[Mn+2]	CDUFCUKTJFSWPL-UHFFFAOYSA-L	Yes	NA	222.932	0
22833517	16beta-Hydroxyestrone		HMDB0000313	C18H22O3	CC12CCC3C(C1CC(C2=O)O)CCC4=C3C=CC(=C4)O	WPOCIZJTELRQMF-LFRCEIEQSA-N	No	2.6	286.157	0
22506319	Americium oxide			Am2O3-6	[O-2].[O-2].[O-2].[Am].[Am]	FGBAGEINURFWGV-UHFFFAOYSA-N	Yes	NA	534.108	-6
22833660	D-Glucuro-3,6-lactone			C6H8O6	C(=O)C(C1C(C(C(=O)O1)O)O)O	UYUXSRADSPPKRZ-CZBDKTQLSA-N	No	-1.8	176.032	0
22815234	hydrocortisone butyrate			C25H36O6	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	BMCQMVFGOVHVNG-DXBANJRESA-N	No	3.2	432.251	0
22811280	diflucortolone valerate			C27H36F2O5	CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C	HHJIUUAMYGBVSD-QSXHFDLSSA-N	No	4.2	478.253	0
22833537	604-33-1			C45H76O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	NAACPBBQTFFYQB-HNZPGTTISA-N	No	15.9	648.585	0
22731902	663921-15-1			C11H23NO6	C(COCCOCCOCCOCCN)C(=O)O	DKUZHSDZSMQOGQ-UHFFFAOYSA-N	No	-4.1	265.153	0
22836554	VO(acac)2			C10H16O5V	CC(=CC(=O)C)O.CC(=CC(=O)C)O.O=[V]	FSJSYDFBTIVUFD-XHTSQIMGSA-N	Yes	NA	267.044	0
22556220	Toosendanin			C30H38O11	CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O	NAHTXVIXCMUDLF-UHFFFAOYSA-N	No	0.7	574.241	0
22525136	Eribulin mesylate			C41H63NO14S	CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O.CS(=O)(=O)O	QAMYWGZHLCQOOJ-UHFFFAOYSA-N	Yes	NA	825.397	0
22808454	474-74-8			C26H43NO4	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	XBSQTYHEGZTYJE-BPNNUEQISA-N	No	5.6	433.319	0
22608122	A317491			C33H27NO8	C1CC(C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O	VQGBOYBIENNKMI-UHFFFAOYSA-N	No	5.3	565.174	0
22849947	UNII-ZIO23CX10K			C5H11NO6S2Zn	CSCCC(C(=O)O)N.[O-]S(=O)(=O)[O-].[Zn+2]	ROUREIAZUKQVBD-FHNDMYTFSA-L	Yes	NA	308.932	0
22764074	2,2,2-Trichloroethyl phosphate			C2H2Cl3O4P-2	C(C(Cl)(Cl)Cl)OP(=O)([O-])[O-]	YYQRGCZGSFRBAM-UHFFFAOYSA-L	No	0.1	225.876	-2
22524410	Neoisoliquiritin			C21H22O9	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	XQWFHGOIUZFQPJ-XETXNTDKSA-N	No	1.7	418.126	0
22833544	L-Cysteinylglycine disulfide		HMDB0000709	C8H15N3O5S2	C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)O)N	ZHRLECIZINSPKL-AKGZTFGVSA-N	No	-6.9	297.045	0
22825834	4-Methylumbelliferyl-N-acetyl-beta-D-glucosaminide			C18H20NO8-	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)N=C(C)[O-]	QCTHLCFVVACBSA-JVNHZCFISA-M	No	0.2	378.119	-1
22597545	Sendide			C44H57N9O7S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)N	HRXHWXLZLHVUKT-UHFFFAOYSA-N	No	3.5	855.41	0
22737404	IP0ITJD3WD			C13H21Cl2N3O	CCN(CC)CCNC(=O)C1=CC(=C(C=C1)N)Cl.Cl	DMJHWHGTAHHHMU-UHFFFAOYSA-N	Yes	NA	305.106	0
22882070	UNII-ZR1QH2M5JA			C32H38N2O3	CC(C)C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3C(=O)O	UGYNIDYASJFWTR-FXZOGHEHSA-N	No	3.4	498.288	0
22833525	3-Methoxy-4-hydroxyphenylglycol glucuronide		HMDB0000496	C15H20O10	COC1=C(C=CC(=C1)C(CO)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	VMWCOZPKGQMCRO-UICVJNQZSA-N	No	-1.6	360.106	0
22875343	CSPXRINTCSUGRV-UHFFFAOYSA-L			C50H44K2N14O6S2	CCC1=NN(C(=NC(=O)C2=C(CCC2)C(=O)[O-])S1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5.CCC1=NN(C(=NC(=O)C2=C(CCC2)C(=O)[O-])S1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5.[K+].[K+]	CSPXRINTCSUGRV-UHFFFAOYSA-L	Yes	NA	1078.228	0
22810642	4-Chloro-l-proline			C5H8ClNO2	C1C(CNC1C(=O)O)Cl	UYZNMRJCNSDDFV-BKLSDQPFSA-N	No	-2.1	149.024	0
22524668	Bryostatin 8			C45H68O17	CCCC(=O)OC1CC2CC(CC(=O)OC(CC3CC(=CC(=O)OC)C(C(O3)(C(C=CC4CC(=CC(=O)OC)CC(O4)CC(C1(C)C)(O2)O)(C)C)O)OC(=O)CCC)C(C)O)O	SZVIECHSRIAHOF-ZJMLRVDQSA-N	No	3.2	880.446	0
22991950	lithocholylcholine			C29H54NO2+	CC(CCCC(C[N+](C)(C)C)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	KWEWGNPMETZMTR-UHFFFAOYSA-N	No	7.1	448.415	1
23276756	NA			C20H29FN2O3	COC1=C(C(=CC(=C1)CCCF)C(=O)NCC2CCCN2CC=C)OC	OABRYNHZQBZDMG-UHFFFAOYSA-N	No	3.3	364.216	0
23092992	SCHEMBL826456			C21H24N4O6S	CCS(=O)(=O)C1=NC=C(C=C1)OC2=CC(=CC(=C2)C(=O)NC3=NN(C=C3)C)OC(C)CO	KJSGTWFWVTYPFZ-UHFFFAOYSA-N	No	1.5	460.142	0
23423985	SCHEMBL23826			C15H26O6	CCCC(=O)OC(CC)(OC(=O)CCC)OC(=O)CCC	LXBMSTULRDBVCU-UHFFFAOYSA-N	No	3.4	302.173	0
23077966	SCHEMBL4728425			C16H16O6	CC1(C(CC2=C(C=C(C=C2O1)O)O)O)C3=CC(=C(C=C3)O)O	SDLVQAHOQNBBKC-UHFFFAOYSA-N	No	1.6	304.095	0
23273948	benzene-1,4-disulfonamide			C6H8N2O4S2	C1=CC(=CC=C1S(=O)(=O)N)S(=O)(=O)N	WOUBWJAJSXAOIV-UHFFFAOYSA-N	No	-1	235.993	0
23069637	SCHEMBL10379342			C12H29NP+	CCCC[P+](CCCC)(CCCC)N	SIHIJECFFOFEML-UHFFFAOYSA-N	No	3	218.204	1
23431886	SCHEMBL377083			C12H21N3O8	C(CNCC(CC(=O)O)(CC(=O)O)N(CC(=O)O)CC(=O)O)N	FFTUNFRRZGLQPQ-UHFFFAOYSA-N	No	-9.9	335.133	0
23288491	SCHEMBL782110			C7H6N4O5	C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)NN	KMSISJZEQXGYJJ-UHFFFAOYSA-N	No	-0.7	226.034	0
23424131	SCHEMBL419599			C22H26O12	COC12C3C(C=COC3OC4C(C(C(C(O4)CO)O)O)O)C(C1O2)C(=O)OC5=CC=C(C=C5)O	SBLPZHDRYYNKBN-UHFFFAOYSA-N	No	-0.9	482.142	0
23496809	Decylketene			C12H22O	CCCCCCCCCCC=C=O	JNPDIGDNCHJQRP-UHFFFAOYSA-N	No	5.8	182.167	0
23362719	NA			C16H18N2	C1CCC2=C(C=CC(=C2)C3=CC(=C(C=C3)N)C1)N	XQGGXSRPOLHDSL-UHFFFAOYSA-N	No	3.6	238.147	0
23045040	SCHEMBL5014482			C11H22O2	CCCCCC(CCO)CC(=O)C	NKHRQZKVRXBZQV-UHFFFAOYSA-N	No	2.5	186.162	0
23111596	SCHEMBL3161077			C21H28N6O3	CC(CCCC(C)(C)O)NC(=O)NC1=NN2C(=CC=NC2=N1)C3=CC=C(C=C3)OC	ONZFZEKUPGFSDF-UHFFFAOYSA-N	No	2.5	412.222	0
23275328	SCHEMBL973149			C10H5Cl9	C1C2C(C(C1(Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	AWLYPLBYTIJTBO-UHFFFAOYSA-N	No	5.4	443.753	0
23259238	Pyrazolo[1,5-b]pyridazine			C6H5N3	C1=CC2=CC=NN2N=C1	CXHVEWNQMCXEGM-UHFFFAOYSA-N	No	0.6	119.048	0
23160099	352426-89-2			C11H16N2O4	C1=C(C=C(C=C1OCCN)OCCN)C(=O)O	BSRILSIPHZLULG-UHFFFAOYSA-N	No	-2	240.111	0
23025450	SCHEMBL1002955			C21H28BrNO4	CCCCC(N1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)Br	BCDFJUZSKWWKQZ-UHFFFAOYSA-N	No	4	437.12	0
23423067	2-isopropyl-4,5-dimethylphenol			C11H16O	CC1=CC(=C(C=C1C)O)C(C)C	RFRYAUSWHSKOIY-UHFFFAOYSA-N	No	3.4	164.12	0
23307231	UNII-EY5P458MU3			C25H27ClN2	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	OCJYIGYOJCODJL-RUZDIDTESA-N	No	5.8	390.186	0
23063511	SCHEMBL71774			C9H7NO2	C1=CC=C2C(=C1)C(=CN2)OC=O	HPJCWWSRNIBWLQ-UHFFFAOYSA-N	No	2	161.048	0
23121890	NA			C19H18N2O4	C1CN2C(CN1C(=O)O)C(OC2=O)(C3=CC=CC=C3)C4=CC=CC=C4	XRYVULAAPQQCHE-UHFFFAOYSA-N	No	2.3	338.127	0
23043581	118054-54-9			C6H8N2O2	CN1C=CN=C1CC(=O)O	MGIKMFCKRKDEIK-UHFFFAOYSA-N	No	-0.5	140.059	0
23212616	SCHEMBL7377173			C16H17F3N2O5	COCC1CN(C(=O)O1)C2=NOC3=C2C=CC(=C3)OCCCC(F)(F)F	SQMNCLANJWZZOG-UHFFFAOYSA-N	No	3.3	374.109	0
23191688	SCHEMBL34590			C7H16NO2+	CC[N+](CC)(CC)C(=O)O	CALKWBZFJQIWPP-UHFFFAOYSA-O	No	1.2	146.118	1
23498438	Pterosupin			C21H24O10	C1=CC(=CC=C1C(CC(=O)C2=C(C(=C(C=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)O)O	PXLWOFBAEVGBOA-UHFFFAOYSA-N	No	-0.6	436.137	0
23401859	NA			C24H21ClF3NO4S	CC(C1=C(C=C(C=C1)F)CCCC(=O)O)N(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl	IZAOBRWCUGOKNH-UHFFFAOYSA-N	No	5.6	511.083	0
23496417	SCHEMBL247982			C19H20O4	CCCCC1=C(C=CC(=C1C(=O)O)C(=O)O)CC2=CC=CC=C2	OIDAWSIEGZKXNQ-UHFFFAOYSA-N	No	4.8	312.136	0
23468652	SCHEMBL11357385			C14H22N2O	CC1=C(C(=CC=C1)C)OCCN2CCNCC2	XORIAMUOPCPYFP-UHFFFAOYSA-N	No	2	234.173	0
23174720	SCHEMBL7209073			C20H27N4O8S+	C1=CC(=CC=C1CNCC[N+](CCN(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O)N=C=S	FLNDFLCNSCQQQF-UHFFFAOYSA-O	No	-3.4	483.155	1
23166446	NA			C30H58O2	CCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCC)C=O	KDDUVUFMCQEBCE-UHFFFAOYSA-N	No	13.3	450.444	0
23071504	SCHEMBL2638269			C3H9NO3Si	C(CN)CO[Si](=O)O	YMVBEPNRAYQXCW-UHFFFAOYSA-N	No	NA	135.035	0
23117101	SCHEMBL1940930			C14H12O5	C1=CC=C(C=C1)C(C(=O)C2=C(C(=C(C=C2)O)O)O)O	WUHDEHKPWSGTGL-UHFFFAOYSA-N	No	2.1	260.068	0
23452891	2H-pyran-6-carbonitrile			C6H5NO	C1C=CC=C(O1)C#N	YMJHTKPAUPIFSQ-UHFFFAOYSA-N	No	1.1	107.037	0
23305158	NA			C29H36O10	CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(C=CC=CC(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O	GTONGKBINDTWOM-VXWIUBPCSA-N	No	1.2	544.231	0
23204390	trihydroxyacetone			C3H6O4	CC(=O)C(O)(O)O	QOWYOXPGLAOHHB-UHFFFAOYSA-N	No	-2	106.027	0
23070232	633333-49-0			C7H7NO4	CNC(=O)C1=CC=C(O1)C(=O)O	YQKYBZOEACLGNE-UHFFFAOYSA-N	No	0.5	169.038	0
23174789	SCHEMBL197847			C9H17NO2	CC(=O)OC1(CCCCC1)CN	NADRXDBGSGCPBM-UHFFFAOYSA-N	No	0.8	171.126	0
23079040	SCHEMBL3625260			C10H7Cl2N3	C1=CC(=C(C=C1Cl)Cl)C2=CN=C(N=C2)N	NUIJHCAUJSWRBN-UHFFFAOYSA-N	No	2.7	239.002	0
23160097	SCHEMBL12687891			C12H10O4	COC1=CC2=C(C=C1)C(=CC(=O)O2)CC=O	JCJHTKXKDQTTIU-UHFFFAOYSA-N	No	1.3	218.058	0
23383190	SCHEMBL7627527			C21H34O3	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(O)O)C)C	KNPVEPXHABJWFG-LJIJGYNPSA-N	No	4.1	334.251	0
23288157	NA			C5H10N2	C1CC=NC(C1)N	VKXWVMBFJRHLQZ-UHFFFAOYSA-N	No	-0.8	98.084	0
23320736	SCHEMBL10709202			C11H9NO3	C1=CC2=COC(=CN=C2C=C1)CC(=O)O	FISZCAMVAJJZJV-UHFFFAOYSA-N	No	0.6	203.058	0
23443655	SCHEMBL1835159			C11H19N2O2P+2	C[N+](C)(C)CCO[P+](=O)C1=CC=C(C=C1)N	MJEDGLPDPKBSQE-UHFFFAOYSA-N	No	0.6	242.118	2
23424040	QUININE HEMISULFATE			C40H50N4O8S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O	RONWGALEIBILOG-UHFFFAOYSA-N	Yes	NA	746.335	0
23257708	1-Deoxymannojirimycin			C6H14NO4+	C1C(C(C(C([NH2+]1)CO)O)O)O	LXBIFEVIBLOUGU-KVTDHHQDSA-O	No	-2.3	164.092	1
23177206	Cystamine Hydrobromide			C4H13BrN2S2	C(CSSCCN)N.Br	LGUNFLLJLFIEHC-UHFFFAOYSA-N	Yes	NA	231.97	0
23375915	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-FWNFAEQASA-N	No	5.6	1029.602	0
23353018	Glycerosphate disodium salt pentahydrate			C3H17Na2O11P	C(C(COP(=O)([O-])[O-])O)O.O.O.O.O.O.[Na+].[Na+]	SBFVALMGWYYFEN-UHFFFAOYSA-L	Yes	NA	306.03	0
23111531	CYSTEAMINE BITARTRATE			C6H13NO6S	C(CS)N.C(C(C(=O)O)O)(C(=O)O)O	NSKJTUFFDRENDM-UHFFFAOYSA-N	Yes	NA	227.046	0
23120633	3H-Phenoxazine			C12H9NO	C1C=CC2=NC3=CC=CC=C3OC2=C1	MOLUAYHPIDORGD-UHFFFAOYSA-N	No	2.6	183.068	0
23443529	Hydrazine tartrate			C4H10N2O6	C(C(C(=O)O)O)(C(=O)O)O.NN	GHPDWAAGDJPBLL-UHFFFAOYSA-N	Yes	NA	182.054	0
23277665	CHEMBL332228			C33H52N6O7S2	CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2=CSC(=N2)N)NC(=O)C(CC3=CC=CC=C3)NS(=O)(=O)N4CCOCC4)O)O	QGJKHQRFJGLJLV-UHFFFAOYSA-N	No	3.9	708.334	0
23145858	Bafetinib			C30H31F3N8O	CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CCC(C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5	ZGBAJMQHJDFTQJ-UHFFFAOYSA-N	No	4.2	576.257	0
23223059	Dup 785			C23H15F2NNaO2+	CC1=C(N=C2C=CC(=CC2=C1C(=O)O)F)C3=CC=C(C=C3)C4=CC=CC=C4F.[Na+]	PZOHOALJQOFNTB-UHFFFAOYSA-N	Yes	NA	398.097	1
23498231	Vapreotide acetate	D09988		C59H74N12O11S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N.CC(=O)O	KBIZSMHYSQUHDH-UHFFFAOYSA-N	Yes	NA	1190.504	0
23236029	(R)-5-Fluoro-5,6-dihydrouracil			C4H5FN2O2	C1C(C(=O)NC(=O)N1)F	RAIRJKWTBBDDAR-UWTATZPHSA-N	No	-0.7	132.034	0
23423004	GLYCYL-D-PROLINE			C7H12N2O3	C1CC(N(C1)C(=O)CN)C(=O)O	KZNQNBZMBZJQJO-RXMQYKEDSA-N	No	-3.1	172.085	0
23154427	Solifenacin succinate			C27H32N2O6	C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5.C(CC(=O)O)C(=O)O	RXZMMZZRUPYENV-UHFFFAOYSA-N	Yes	NA	480.226	0
23350317	Quinidine gluconate			C26H36N2O9	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.C(C(C(C(C(C(=O)O)O)O)O)O)O	XHKUDCCTVQUHJQ-FAUAVMMCSA-N	Yes	NA	520.242	0
23305354	BMS-247550		HMDB0015593	C27H42N2O5S	CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	FABUFPQFXZVHFB-CFWQTKTJSA-N	No	3.6	506.281	0
23443659	142906-29-4			Fe2H10O17S3	O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3]	YHGPYBQVSJBGHH-UHFFFAOYSA-H	Yes	NA	489.778	0
23378249	alpha-Methyltyramine			C9H14NO+	CC(CC1=CC=C(C=C1)O)[NH3+]	GIKNHHRFLCDOEU-UHFFFAOYSA-O	No	1.4	152.108	1
23368803	129689-30-1			C22H31ClN2O6	COCCNC(=O)COC1=CC=C(C=C1)OCCNCC(COC2=CC=CC=C2)O.Cl	KCAMZVQSGDBGGF-UHFFFAOYSA-N	Yes	NA	454.187	0
23424235	TETRACHLOROETHANES			C4H4Cl8	C(C(Cl)(Cl)Cl)Cl.C(C(Cl)Cl)(Cl)Cl	MEKJIUITLNIMMR-UHFFFAOYSA-N	Yes	NA	335.776	0
23306096	Bryostatin 5			C44H66O17	CC(C)CC(=O)OC1CC2CC(CC(=O)OC(CC3CC(=CC(=O)OC)C(C(O3)(C(C=CC4CC(=CC(=O)OC)CC(O4)CC(C1(C)C)(O2)O)(C)C)O)OC(=O)C)C(C)O)O	JEHAMBABWZFXRB-VQSNHGNXSA-N	No	2.8	866.43	0
23001780	AGN 193836			C22H22BrF2NO4	CC1(CCC(C2=C(C(=C(C=C21)NC(=O)C3=CC(=C(C(=C3)F)C(=O)O)F)O)Br)(C)C)C	FADQHUSDAKOWFT-UHFFFAOYSA-N	No	5.9	481.07	0
23306078	Destruxin B			C30H51N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)C)C	GNBHVMBELHWUIF-BKWLFHPQSA-N	No	2.8	593.379	0
23305164	RS-1541			C51H77NO10	CCCCCCCCCCCCCCCC(=O)OC1CC(OC(=O)C2C(O2)CC3CC(C(C=CC4C1(O4)C)C)OC(=O)C3)C(C)C(C(=CC=CC(=CC5=COC(=N5)C)C)C)OC	ZFYKZAKRJRNXGF-NYMVCCPXSA-N	No	13.4	863.555	0
23212271	Bis-(1,3-diethylthiobarbituric acid)trimethine oxonol			C19H24N4O4S2	CCN1C(=O)C(C(=O)N(C1=S)CC)C=CC=C2C(=O)N(C(=S)N(C2=O)CC)CC	VJYNRXFXHKIGLT-MDZDMXLPSA-N	No	2	436.124	0
23179032	SHBH			C11H12ClN3O4	C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)NN.Cl	KZOOJEZADWZIAD-UHFFFAOYSA-N	Yes	NA	285.052	0
23305550	Manzamine A			C36H44N4O	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78	FUCSLKWLLSEMDQ-SLONNQRXSA-N	No	5.7	548.352	0
23451520	Homodestruxin B (9CI)			C31H53N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)CC)C	WWALEZSSEHJILM-LAADKJKOSA-N	No	3.2	607.394	0
23444221	Etiproston			C24H32O7	C1COC(O1)(COC2=CC=CC=C2)C=CC3C(CC(C3CC=CCCCC(=O)O)O)O	BPALXSWPHQNCAA-JHYQVCNUSA-N	No	2.1	432.215	0
23239834	15beta-Hydroxyprogesterone	C19726		C21H30O3	CC(=O)C1CC(C2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	LEWIUXKKQXGQRR-XCEZYFHXSA-N	No	2.7	330.219	0
23500906	SCHEMBL2905610			C12H9F3N2O2	CC(=O)C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F	NABQBYDEMLGCEO-UHFFFAOYSA-N	No	2.4	270.062	0
23651436	SCHEMBL93572			C14H16BNO4	B(OC1=CC=CC=C1)(OC2=CC=CC=C2)OOCCN	KVQWQXOQILLHHA-UHFFFAOYSA-N	No	NA	273.117	0
23663400	TAZOBACTAM SODIUM	D03707		C10H11N4NaO5S	CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+]	RFMIKMMOLPNEDG-QVUDESDKSA-M	Yes	NA	322.035	0
23615705	1-Cholestanol			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(C(CCC4)O)C)C	FVBJWENATSMJIB-IWYWFISHSA-N	No	9.5	388.371	0
23594367	394730-60-0			C27H45N5O5	CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C	LHHCSNFAOIFYRV-UHFFFAOYSA-N	No	3.1	519.342	0
23624176	SCHEMBL1899376			C19H28O3	CC12CCC(=O)C=C1CCC3C2CCC4(C3CC(C4O)O)C	YMCWOAZGWMZGQT-QFSSQGEMSA-N	No	2.3	304.204	0
23560495	AK161692			C21H25ClO6	CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl	JVHXJTBJCFBINQ-UHFFFAOYSA-N	No	2.3	408.134	0
23591283	SCHEMBL2447385			C86H154O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCC5CCC6(C7CCC8(C(C7CC=C6C5)CCC8C(C)CCCC(C)C)C)C)C)C	RETIQGHHCSYOHO-SMRNIQIWSA-N	No	34.7	1203.2	0
23670447	PD-156707			C28H25NaO9	COC1=CC=C(C=C1)C(=O)C(=C(C2=CC3=C(C=C2)OCO3)C(=O)[O-])CC4=CC(=C(C(=C4)OC)OC)OC.[Na+]	ZLHQEGFYBMZQGM-RKVLWQGQSA-M	Yes	NA	528.14	0
23668194	SODIUM CHOLATE			C24H39NaO5	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	NRHMKIHPTBHXPF-TUJRSCDTSA-M	Yes	NA	430.27	0
23657839	N-hydroxy-L-tryptophan	C19716		C11H12N2O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NO	PNBGTYVVHKDDFM-JTQLQIEISA-N	No	-1	220.085	0
23636559	SCHEMBL65206			C6H9N3O	C1=C(NC=N1)CC(C=O)N	VYOIELONWKIZJS-RXMQYKEDSA-N	No	-1	139.075	0
23573700	168207-37-2			C7H12N2O5S	CC(=O)NC(C(=O)O)C(C)(C)S[N+](=O)[O-]	GTMKBVNAJMQYKF-RXMQYKEDSA-N	No	0.2	236.047	0
23651967	SCHEMBL3880285			C24H24F3NO	CC(C1=CC=CC=C1)NC(C)C2=CC(=C(C=C2)OC)C3=CC=C(C=C3)C(F)(F)F	ZQLAZWPQJIPJAJ-UHFFFAOYSA-N	No	6.1	399.181	0
23557188	POVPC			C29H57NO9P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=O	RKIDALSACBQVTN-HHHXNRCGSA-O	No	5.9	594.377	1
23533524	SCHEMBL19677882			C23H32F3N3O2	CC(C)C1(CCC(C1)NC2CCOCC2)C(=O)N3CCC4=NC=C(C=C4C3)C(F)(F)F	RZDFYZIEQSCHDO-UHFFFAOYSA-N	No	3.1	439.245	0
23509231	fluorodihydrouracil			C4H5FN2O2	C1CN(C(=O)NC1=O)F	VJHKHYSAMZYMCM-UHFFFAOYSA-N	No	-0.6	132.034	0
23703120	KRH-594			C25H22KN7O3S	CCC1=NN(C(=NC(=O)C2=C(CCC2)C(=O)[O-])S1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5.[K+]	IYBVDYGNSNOZHQ-UHFFFAOYSA-M	Yes	NA	539.114	0
23513009	SCHEMBL3380949			C14H14ClN3OS	CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)CC(=O)S)Cl)C	WVROZIOPJGEYRI-UHFFFAOYSA-N	No	3.8	307.055	0
23615662	NA			C5H6N6O	C1=NC2(C(=N1)C(=O)NC(=N2)N)N	QNNROQDJYAWBLI-UHFFFAOYSA-N	No	-2.7	166.06	0
23653430	SCHEMBL15348569			C23H26N2O5	COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4[N+]2(C(=O)CC7OCC=C6C5)[O-])OC	OUHFGCPPSNBJSZ-AWRJASDASA-N	No	0.7	410.184	0
23690449	Mersalyl	D08663		C13H17HgNNaO6	COC(CNC(=O)C1=CC=CC=C1OCC(=O)[O-])C[Hg].O.[Na+]	QGGPRJRKWYRGKR-UHFFFAOYSA-M	Yes	NA	508.066	0
23786300	10-deoxygerfelin			C15H14O5	CC1=CC(=CC(=C1)OC2=CC(=C(C(=C2)C)C(=O)O)O)O	ZJEIMBOWRAUNAN-UHFFFAOYSA-N	No	3.5	274.084	0
23533297	SCHEMBL13960539			C26H30N4O4	CC1=C2C(=O)C=C(OC2=C(C=C1)N3CCN(CC3)C)C(=O)NC4=CC=C(C=C4)N5CCOCC5	JKPWOPNZKYPRPZ-UHFFFAOYSA-N	No	2.6	462.227	0
23511806	2,3-dinitrobenzenesulfonyl chloride			C6H3ClN2O6S	C1=CC(=C(C(=C1)S(=O)(=O)Cl)[N+](=O)[O-])[N+](=O)[O-]	DDQPOYVWHPDXOX-UHFFFAOYSA-N	No	1.6	265.94	0
23619364	SCHEMBL308645			C20H41NO2	CCCCCCCCCCCCCCCCCC(=O)NC(C)O	AOQWXESURAZCBI-UHFFFAOYSA-N	No	7.8	327.314	0
23724530	Temsirolimus	"C15182;D06068"	HMDB0015632	C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-HGVVHKDOSA-N	No	5.6	1029.602	0
23661638	SC75741			C29H23N7O2S2	C1CN(CCC1C2=NC(=CS2)C(=O)NC3=NC4=C(N3)C=C(C=C4)C(=O)C5=CC=CC=C5)C6=NC=NC7=C6SC=C7	QNZVBFMXWNWVKG-UHFFFAOYSA-N	No	5.5	565.135	0
23574036	NA			C42H85NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC(CC)C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	SWJMINWMFIYVBO-DHPKCYQYSA-O	No	14.5	762.601	1
23653789	Serlopitant	D09378		C29H28F7NO2	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CN(CC3C2C4=CC=C(C=C4)F)C5=CC(=O)CC5	FLNYCRJBCNNHRH-OIYLJQICSA-N	No	6.6	555.201	0
23562504	SCHEMBL542600			C20H30O7	CC1=C(C(=C2CCC(OC2=C1C)(C)CC3C(C(C(C(O3)CO)O)O)O)C)O	GFTUVGXUYWIPMI-URMQIKHOSA-N	No	1.4	382.199	0
23616750	(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl acetate			C23H32O4	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CC(C34C)OC(=O)C)C	FSXXWLFRHSAFAC-PBCHSKRKSA-N	No	3.5	372.23	0
23546312	4-({(4-Carboxybutyl)[2-(5-Fluoro-2-{[4'-(Trifluoromethyl)biphenyl-4-Yl]methoxy}phenyl)ethyl]amino}methyl)benzoic Acid			C35H33F4NO5	C1=CC(=CC=C1CN(CCCCC(=O)O)CCC2=C(C=CC(=C2)F)OCC3=CC=C(C=C3)C4=CC=C(C=C4)C(F)(F)F)C(=O)O	CRQMDXFUKDWARU-UHFFFAOYSA-N	No	5.2	623.229	0
23602128	ZINC6808202			C18H15NOS	C1=CC=C(C=C1)CNC(=O)C2=CC=C(S2)C3=CC=CC=C3	AQHJDWGRQKXREG-UHFFFAOYSA-N	No	4.4	293.087	0
23650190	SCHEMBL609392			C18H16F3NO4	CC(=O)OC1=C(C=C(C=C1)NCCC2=CC=C(C=C2)C(F)(F)F)C(=O)O	XDMMJIGHNYLDPB-UHFFFAOYSA-N	No	4	367.103	0
23725094	MEPACT			C59H109N6O19P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC	JMUHBNWAORSSBD-ZXSMYVEWSA-N	No	9	1236.749	0
23581854	CHEMBL3650458			C35H43N11O7	C1=CC=C(C=C1)C(=O)NCCOCCOCCNC2=NC(=NC(=N2)NC3=CC=C(C=C3)O)NC4=CC=C(C=C4)C(=O)NCCOCCOCCN=[N+]=[N-]	LEWPUTUJPKJSGB-UHFFFAOYSA-N	No	4.3	729.335	0
23628183	CHEMBL403888			C30H42N4O4	CCCCCCCCN=C(NC#N)N1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC	HLFJXQXFECJCAJ-UHFFFAOYSA-N	No	6.5	522.321	0
23731022	SCHEMBL3086212			C10H14N4O	C1=CN(N=C1)CCOCCN2C=CC=N2	JMTVITBZVBIFLP-UHFFFAOYSA-N	No	0	206.117	0
23690430	Uric acid sodium salt			C5H3N4NaO3	C12=C(NC(=O)NC1=O)N=C(N2)[O-].[Na+]	NAFSTSRULRIERK-UHFFFAOYSA-M	Yes	NA	190.01	0
23624131	Gonadorelin HCl	D00988		C55H76ClN17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.Cl	UPRWQSQENCASAD-HBBGHHHDSA-N	Yes	NA	1217.55	0
23687047	CEFOTAXIME SODIUM			C16H16N5NaO7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	AZZMGZXNTDTSME-NFLPFLSFSA-M	Yes	NA	477.039	0
23673717	Lithium octanoate			C8H15LiO2	[Li+].CCCCCCCC(=O)[O-]	BTAUEIDLAAYHSL-UHFFFAOYSA-M	Yes	NA	150.123	0
23681230	OMEPRAZOLE SODIUM	D05261		C17H20N3NaO4S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.O.[Na+]	RRFCKCAQHRITRG-UHFFFAOYSA-N	Yes	NA	385.107	0
23673641	Rubidium formate			CHO2Rb	C(=O)[O-].[Rb+]	ZIMBPNXOLRMVGV-UHFFFAOYSA-M	Yes	NA	129.909	0
23615408	Levothyroxine sodium			C15H11I4NNaO4+	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N.[Na+]	YDTFRJLNMPSCFM-YDALLXLXSA-N	Yes	NA	799.676	1
23670298	Clavulanic acid sodium salt			C8H8NNaO5	C1C2N(C1=O)C(C(=CCO)O2)C(=O)[O-].[Na+]	WOGMLDNCNBLDCA-JSYANWSFSA-M	Yes	NA	221.03	0
23690927	Monensin sodium salt			C36H61NaO11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)[O-])OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C.[Na+]	XOIQMTLWECTKJL-PDHYURILSA-M	Yes	NA	692.411	0
23709358	ACYCLOVIR SODIUM	D02764		C8H10N5NaO3	C1=NC2=C(N1COCCO)N=C([N-]C2=O)N.[Na+]	RMLUKZWYIKEASN-UHFFFAOYSA-M	Yes	NA	247.068	0
23649670	UNII-J2VZ07J96K			C111H194N32O26	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O.CC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	ZBJNZFQKYZCUJU-PMVVMFRYSA-N	Yes	NA	2392.488	0
23616803	UNII-PUV7QM78IU			C9H14ClNO3	CNCC(C1=CC(=C(C=C1)O)O)O.Cl	ATADHKWKHYVBTJ-SBSPUUFOSA-N	Yes	NA	219.066	0
23678798	Acetylcysteine sodium	D07554		C5H8NNaO3S	CC(=O)NC(CS)C(=O)[O-].[Na+]	KVXPBDQWIXGZEL-WCCKRBBISA-M	Yes	NA	185.012	0
23682215	potassium canrenoate			C22H29KO4	CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC4(CCC(=O)[O-])O)C.[K+]	JTZQCHFUGHIPDF-KDWQWJJSSA-M	Yes	NA	396.17	0
23677927	29457-72-5			C8F17LiO3S	[Li+].C(C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	XVCUGNWRDDNCRD-UHFFFAOYSA-M	Yes	NA	505.946	0
23674502	potassium estrone sulfate			C18H21KO5S	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[K+]	CUQHOFAEIPGLBH-ZFINNJDLSA-M	Yes	NA	388.075	0
23696295	Potassium glutamate			C5H8KNO4	C(CC(=O)[O-])C(C(=O)O)N.[K+]	HQEROMHPIOLGCB-DFWYDOINSA-M	Yes	NA	185.009	0
23676147	Potassium L-aspartate			C4H6KNO4	C(C(C(=O)O)N)C(=O)[O-].[K+]	TXXVQZSTAVIHFD-DKWTVANSSA-M	Yes	NA	170.993	0
23675341	CEFOTAXIME SODIUM			C16H16N5NaO7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	AZZMGZXNTDTSME-BWTUWSSMSA-M	Yes	NA	477.039	0
23698856	Potassium taurate			C2H6KNO3S	C(CS(=O)(=O)[O-])N.[K+]	IMYBWPUHVYRSJG-UHFFFAOYSA-M	Yes	NA	162.971	0
23725056	Trabectedin	"D06199;C16875"		C39H43N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	PKVRCIRHQMSYJX-FRLHEMLTSA-N	No	3.4	761.262	0
23679527	FLUVASTATIN SODIUM	D00892		C24H25FNNaO4	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]	ZGGHKIMDNBDHJB-RPQBTBOMSA-M	Yes	NA	433.167	0
23686395	Lithium nicotinate			C6H4LiNO2	[Li+].C1=CC(=CN=C1)C(=O)[O-]	BGISFYHWLSYDCI-UHFFFAOYSA-M	Yes	NA	129.04	0
23724963	UNII-SS28YGI1ZQ	D05037		C19H26ClNO6	COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O.O.Cl	NYRVBYLXLHGXDP-UTLKBRERSA-N	Yes	NA	399.145	0
23684902	lithium gluconate	D08136		C6H11LiO7	[Li+].C(C(C(C(C(C(=O)[O-])O)O)O)O)O	ZOTSUVWAEYHZRI-JJKGCWMISA-M	Yes	NA	202.066	0
23684989	83373-60-8			C11H15KOS2	C1CC2C(C1)C3CC2CC3OC(=S)[S-].[K+]	IGULCCCBGBDZKQ-NZKIOLFWSA-M	Yes	NA	266.02	0
23665638	Cloprostenol sodium			C22H28ClNaO6	C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O.[Na+]	IFEJLMHZNQJGQU-UDEWSXLWSA-M	Yes	NA	446.147	0
23679632	PHENYTOIN SODIUM	D02103		C15H11N2NaO2	C1=CC=C(C=C1)C2(C(=O)NC(=N2)[O-])C3=CC=CC=C3.[Na+]	FJPYVLNWWICYDW-UHFFFAOYSA-M	Yes	NA	274.072	0
23709629	CEFTRIAXONE SODIUM			C18H17N8NaO7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+]	YOBPSXOHCHDCMU-IXIFSOOLSA-M	Yes	NA	576.028	0
23863720	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-BFZQMCKISA-N	No	0	923.488	0
23687231	Beromysin sodium			C16H17N2NaO5S	CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[Na+]	LFBBSWBQNQXKPF-LQDWTQKMSA-M	Yes	NA	372.076	0
23703313	sodium taurocholate			C26H44NNaO7S	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	JAJWGJBVLPIOOH-YIPLYAMUSA-M	Yes	NA	537.274	0
23693089	D-Galacturonic acid sodium salt			C6H9NaO7	C1(C(C(OC(C1O)O)C(=O)[O-])O)O.[Na+]	MSXHSNHNTORCAW-KSSASCOMSA-M	Yes	NA	216.025	0
23663633	Potassium aminobenzoate			C7H6KNO2	C1=CC=C(C(=C1)C(=O)[O-])N.[K+]	VLSHYHUKASKGPF-UHFFFAOYSA-M	Yes	NA	175.004	0
23663390	LOSARTAN POTASSIUM			C22H22ClKN6O	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C[O-])Cl.[K+]	XQGZJPMNGZVHQC-UHFFFAOYSA-N	Yes	NA	460.118	0
23671686	Taurocholic acid sodium salt			C26H44NNaO7S	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	JAJWGJBVLPIOOH-XVEATTITSA-M	Yes	NA	537.274	0
23702958	8-bromo-cAMP			C10H10BrN5NaO6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)[O-].[Na+]	DMRMZQATXPQOTP-GWTDSMLYSA-M	Yes	NA	428.945	0
23671563	Ceftiofur sodium	"C13143;D01682"		C19H16N5NaO7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]	RFLHUYUQCKHUKS-JUODUXDSSA-M	Yes	NA	545.011	0
23724958	Potassium aspartate	D04948		C4H6KNO4	C(C(C(=O)[O-])[NH3+])C(=O)[O-].[K+]	TXXVQZSTAVIHFD-DKWTVANSSA-M	Yes	NA	170.993	0
23679441	CEFTRIAXONE SODIUM			C18H17N8NaO7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+]	YOBPSXOHCHDCMU-VKZZUTNHSA-M	Yes	NA	576.028	0
23679967	Fluorescein Monosodium Salt			C20H11NaO5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)[O-].[Na+]	NPHLLFRQJNLZEA-UHFFFAOYSA-M	Yes	NA	354.05	0
23673840	POTASSIUM STEARATE			C18H35KO2	CCCCCCCCCCCCCCCCCC(=O)[O-].[K+]	ANBFRLKBEIFNQU-UHFFFAOYSA-M	Yes	NA	322.227	0
23704557	89785-84-2			C10H11N4NaO5S	CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+]	RFMIKMMOLPNEDG-UHFFFAOYSA-M	Yes	NA	322.035	0
23721821	Ertapenem sodium			C22H24N3NaO7S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)[O-])C(C)O.[Na+]	ZXNAQFZBWUNWJM-HRXMHBOMSA-M	Yes	NA	497.123	0
23693948	Sodium deoxycholate			C24H39NaO4	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]	FHHPUSMSKHSNKW-AOXDKUDUSA-M	Yes	NA	414.275	0
23692073	Cholic acid sodium salt			C24H39NaO5	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	NRHMKIHPTBHXPF-QJMOGXAQSA-M	Yes	NA	430.27	0
23696998	2646-38-0			C24H39NaO4	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]	WDFRNBJHDMUMBL-OICFXQLMSA-M	Yes	NA	414.275	0
23724781	Hyoscine Methobromide	D00715		C18H24BrNO4	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]	CXYRUNPLKGGUJF-JIRGPDKYSA-M	Yes	NA	397.089	0
23672314	Sodium hydrogen 2-oxoglutarate			C5H5NaO5	C(CC(=O)[O-])C(=O)C(=O)O.[Na+]	MOTOGHHLNTXPTI-UHFFFAOYSA-M	Yes	NA	168.003	0
23678927	Taurodeoxycholate sodium salt			C26H44NNaO6S	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]	YXHRQQJFKOHLAP-GCRVKWMTSA-M	Yes	NA	521.279	0
23694213	7240-38-2	D00929		C19H20N3NaO6S	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].O.[Na+]	ZVIYWUUZWWBNMB-VICXVTCVSA-M	Yes	NA	441.097	0
23703285	CEFOTAXIME SODIUM			C16H16N5NaO7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	AZZMGZXNTDTSME-XJTDMATHSA-M	Yes	NA	477.039	0
23663448	Sodium hyodeoxycholate			C24H39NaO4	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C.[Na+]	DUYSCILLIVEITB-IHUGHQDSSA-M	Yes	NA	414.275	0
23663959	Meclomen	D00169		C14H12Cl2NNaO3	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.O.[Na+]	QHJLLDJTVQAFAN-UHFFFAOYSA-M	Yes	NA	335.009	0
23680156	CEFTIZOXIME SODIUM			C13H12N5NaO5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	ADLFUPFRVXCDMO-VYYXIRCESA-M	Yes	NA	405.018	0
23724526	UNII-5C466YE009	"C13109;D01648"		C18H26BrNO3	C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]	XMLNCADGRIEXPK-SXMODBHXSA-M	Yes	NA	383.11	0
23694889	FOSINOPRIL SODIUM			C30H45NNaO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3.[Na+]	TVTJZMHAIQQZTL-UHFFFAOYSA-M	Yes	NA	585.283	0
23678535	pamidronate monosodium			C3H10NNaO7P2	C(CN)C(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]	AFICAMMULQSNNG-UHFFFAOYSA-M	Yes	NA	256.983	0
23663413	Treprostinil sodium	D08628		C23H33NaO5	CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)[O-])O)O.[Na+]	IQKAWAUTOKVMLE-ZSESPEEFSA-M	Yes	NA	412.223	0
23663999	Cesium formate			CHCsO2	C(=O)[O-].[Cs+]	ATZQZZAXOPPAAQ-UHFFFAOYSA-M	Yes	NA	177.903	0
23698758	CEFOTAXIME SODIUM			C16H16N5NaO7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	AZZMGZXNTDTSME-UAGKDTLGSA-M	Yes	NA	477.039	0
23719075	Rubidium Trichloroacetate			C2Cl3O2Rb	C(=O)(C(Cl)(Cl)Cl)[O-].[Rb+]	JJNDGUKMSFVFQT-UHFFFAOYSA-M	Yes	NA	245.808	0
23667212	Sodium 2,5-dichlorophenolate			C6H3Cl2NaO	C1=CC(=C(C=C1Cl)[O-])Cl.[Na+]	YLJQSXXOUNWETA-UHFFFAOYSA-M	Yes	NA	183.946	0
23716436	Cloprostenol sodium			C22H28ClNaO6	C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O.[Na+]	IFEJLMHZNQJGQU-SZXUFNIVSA-M	Yes	NA	446.147	0
23616930	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-DXZIWIJNSA-N	No	5.7	414.313	0
23672952	Coban			C36H61NaO11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)[O-])OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C.[Na+]	XOIQMTLWECTKJL-HXPDMXKUSA-M	Yes	NA	692.411	0
23674263	Sodium peracetate			C2H3NaO3	CC(=O)O[O-].[Na+]	SPDUKHLMYVCLOA-UHFFFAOYSA-M	Yes	NA	97.998	0
23662386	Potassium binoxalate			C2HKO4	C(=O)(C(=O)[O-])O.[K+]	JMTCDHVHZSGGJA-UHFFFAOYSA-M	Yes	NA	127.951	0
23652247	3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol		HMDB0141948	C16H16O3	COC1=CC=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2	FPRFNXQLWQOWED-UHFFFAOYSA-N	No	3.3	256.11	0
23716079	Sodium lawsonate			C10H5NaO3	C1=CC=C2C(=C1)C(=O)C=C(C2=O)[O-].[Na+]	VYFLMMKRRGRSFX-UHFFFAOYSA-M	Yes	NA	196.014	0
23669634	Potassium (S)-2-amino-4-carboxybutanoate			C5H8KNO4	C(CC(=O)O)C(C(=O)[O-])N.[K+]	HQEROMHPIOLGCB-DFWYDOINSA-M	Yes	NA	185.009	0
23681501	Potassium dichloroacetate			C2HCl2KO2	C(C(=O)[O-])(Cl)Cl.[K+]	KDGSZJXXQWMOKP-UHFFFAOYSA-M	Yes	NA	165.899	0
23681223	Mersalyl			C13H17HgNNaO6	COC(CNC(=O)C1=CC=CC=C1OCC(=O)[O-])C[Hg].O.[Na+]	QGGPRJRKWYRGKR-UHFFFAOYSA-M	Yes	NA	508.066	0
23702546	Amoxicillin sodium			C16H18N3NaO5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)[O-])C.[Na+]	BYHDFCISJXIVBV-UHFFFAOYSA-M	Yes	NA	387.086	0
23677060	Monosodium arsenate			AsH2NaO4	O[As](=O)(O)[O-].[Na+]	XCVRTGQHVBWRJB-UHFFFAOYSA-M	Yes	NA	163.907	0
23617112	Betaine hydrochloride			C5H13ClNO2+	C[N+](C)(C)CC(=O)O.Cl	HOPSCVCBEOCPJZ-UHFFFAOYSA-O	Yes	NA	154.063	1
23668522	Potassium octanoate			C8H15KO2	CCCCCCCC(=O)[O-].[K+]	RLEFZEWKMQQZOA-UHFFFAOYSA-M	Yes	NA	182.071	0
23675318	Nalidixic acid sodium salt hydrate	D05110		C12H13N2NaO4	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)[O-].O.[Na+]	OWEXQJSSKQXXSX-UHFFFAOYSA-M	Yes	NA	272.077	0
23673460	13472-35-0			H6NaO6P	O.O.OP(=O)(O)[O-].[Na+]	VBJGJHBYWREJQD-UHFFFAOYSA-M	Yes	NA	155.98	0
23692128	Monensin sodium salt			C36H61NaO11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)[O-])OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C.[Na+]	XOIQMTLWECTKJL-BEMBKCOJSA-M	Yes	NA	692.411	0
23707296	DANTROLENE SODIUM			C14H10N4NaO5+	C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].[Na+]	KSRLIXGNPXAZHD-HAZZGOGXSA-N	Yes	NA	337.055	1
23622607	Fortimicin A			C17H37N5O10S	CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN)OC)O)N)N)N.OS(=O)(=O)O	ISMJYDUGJHHFEG-QPABWCPOSA-N	Yes	NA	503.226	0
23680396	Fusidin			C31H47NaO6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)[O-])OC(=O)C)C)O)C.[Na+]	HJHVQCXHVMGZNC-RTCQDDBVSA-M	Yes	NA	538.327	0
23668795	827-27-0			C8H5NaO4	C1=CC=C(C(=C1)C(=O)O)C(=O)[O-].[Na+]	IZUPJOYPPLEPGM-UHFFFAOYSA-M	Yes	NA	188.009	0
23684800	Lithium valerate			C5H9LiO2	[Li+].CCCCC(=O)[O-]	KDDRURKXNGXKGE-UHFFFAOYSA-M	Yes	NA	108.076	0
23683543	41233-93-6			C5H11KO	CCC(C)(C)[O-].[K+]	ZRLVQFQTCMUIRM-UHFFFAOYSA-N	Yes	NA	126.045	0
23615316	Disodium phosphonoacetate			C4H8Na2O10P2	C(C(=O)[O-])P(=O)(O)O.C(C(=O)[O-])P(=O)(O)O.[Na+].[Na+]	NGDVBMRZLGRAHY-UHFFFAOYSA-L	Yes	NA	323.939	0
23689118	Lithium docosanoate			C22H43LiO2	[Li+].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]	SDIIFPDBZMCCLQ-UHFFFAOYSA-M	Yes	NA	346.342	0
23672566	CEFOTAXIME SODIUM			C16H16N5NaO7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	AZZMGZXNTDTSME-AAUIGXPGSA-M	Yes	NA	477.039	0
23558728	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-DYEKXPAGSA-N	No	4.3	639.377	0
23684677	AZLOCILLIN SODIUM			C20H22N5NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)[O-])C.[Na+]	UVOCNBWUHNCKJM-JOPMDFRVSA-M	Yes	NA	483.119	0
23689528	Lithium propionate			C3H5LiO2	[Li+].CCC(=O)[O-]	AXMOZGKEVIBBCF-UHFFFAOYSA-M	Yes	NA	80.045	0
23678596	METHICILLIN SODIUM	"C13973;D02196"		C17H21N2NaO7S	CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)[O-])C.O.[Na+]	NRZPASQBOYNGHR-HWROMZCQSA-M	Yes	NA	420.097	0
23665761	Fluonon	D06251		C3Cl2KN3O3	C1(=NC(=O)N(C(=O)N1Cl)Cl)[O-].[K+]	IFIDXBCRSWOUSB-UHFFFAOYSA-M	Yes	NA	234.895	0
23690471	MLS000028650			C31H47NaO6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)[O-])OC(=O)C)C)O)C.[Na+]	HJHVQCXHVMGZNC-DHUMWTJCSA-M	Yes	NA	538.327	0
23665635	Monosodium maleate			C4H3NaO4	C(=CC(=O)[O-])C(=O)O.[Na+]	VRVKOZSIJXBAJG-ODZAUARKSA-M	Yes	NA	137.993	0
23958736	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-HKEYBQESSA-N	No	4.2	811.473	0
23679062	Cefoperazone sodium salt			C25H26N9NaO8S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]	NCFTXMQPRQZFMZ-KHLPVGQYSA-M	Yes	NA	667.124	0
23670318	CEFUROXIME SODIUM	"C08108;D00915"		C16H15N4NaO8S	CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-].[Na+]	URDOHUPGIOGTKV-JTBFTWTJSA-M	Yes	NA	446.051	0
23617766	ACRIDINE RED			C15H15ClN2O	CNC1=CC2=C(C=C1)C=C3C=CC(=NC)C=C3O2.Cl	IVHDZUFNZLETBM-UHFFFAOYSA-N	Yes	NA	274.087	0
23725095	UNII-6XN50U405Y	D06656		C13H23N5O3	C1CC2CNC(CC2CC1CCC3=NNN=N3)C(=O)O.O	LNDYQNTTYXLTNH-RTBBDAMFSA-N	Yes	NA	297.18	0
23675258	128-44-9			C7H4NNaO3S	C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].[Na+]	WINXNKPZLFISPD-UHFFFAOYSA-M	Yes	NA	204.981	0
23674494	Sodium anthranilate			C7H6NNaO2	C1=CC=C(C(=C1)C(=O)[O-])N.[Na+]	HCKKSLZDSNNSTL-UHFFFAOYSA-M	Yes	NA	159.03	0
23667631	Oxacillin sodium salt			C19H18N3NaO5S	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+]	VDUVBBMAXXHEQP-SLINCCQESA-M	Yes	NA	423.086	0
23678873	Sodium 2,4,6-trichlorophenolate			C6H2Cl3NaO	C1=C(C=C(C(=C1Cl)[O-])Cl)Cl.[Na+]	MWWVVWIHGYXNNR-UHFFFAOYSA-M	Yes	NA	217.907	0
23724804	pilsicainide hydrochloride	D01554		C34H52Cl2N4O3	CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3.CC1=C(C(=CC=C1)C)NC(=O)CC23CCCN2CCC3.O.Cl.Cl	BZVJYJOFEKSVLE-UHFFFAOYSA-N	Yes	NA	634.342	0
23676207	BERAPROST SODIUM	D01551		C24H29NaO5	CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)[O-])O)O.[Na+]	YTCZZXIRLARSET-UEIGIMKUSA-M	Yes	NA	420.191	0
23669289	Esomeprazole Sodium			C17H18N3NaO3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Na+]	RYXPMWYHEBGTRV-GJFSDDNBSA-N	Yes	NA	367.097	0
23715651	Cgp 19984			C13H18N4NaO6PS2	CC1C(=O)N(C(=NN=C2N(C(=O)C(S2)OP(=O)([O-])OC)C)S1)CC(=C)C.[Na+]	NBLRJJYBVOILET-NMMHYEMXSA-M	Yes	NA	444.03	0
23668706	sodium 2-(4-methylcyclohex-3-en-1-yl)propan-2-olate			C10H17NaO	CC1=CCC(CC1)C(C)(C)[O-].[Na+]	HYRQFPFINJXYCB-UHFFFAOYSA-N	Yes	NA	176.118	0
23760126	Tomatine			C50H83NO21	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1	REJLGAUYTKNVJM-LNBPWHMUSA-N	No	-0.7	1033.546	0
23667962	Monopril	D00622		C30H45NNaO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3.[Na+]	TVTJZMHAIQQZTL-TXDYNIFHSA-M	Yes	NA	585.283	0
23677961	DEXTROTHYROXINE SODIUM	D03750		C15H12I4NNaO5	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.O.[Na+]	ANMYAHDLKVNJJO-CURYUGHLSA-M	Yes	NA	816.679	0
23617198	Cloxacillin sodium			C19H18ClN3NaO5S+	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.[Na+]	SCLZRKVZRBKZCR-SLINCCQESA-N	Yes	NA	458.055	1
23667627	METHICILLIN SODIUM			C17H19N2NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)[O-])C.[Na+]	MGFZNWDWOKASQZ-UMLIZJHQSA-M	Yes	NA	402.086	0
23581832	Optimark			C20H37GdN5O11+	COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[OH3+].[Gd+3]	DRKHJSDSSUXYTE-UHFFFAOYSA-L	Yes	NA	681.173	1
23668837	Cefacetrile sodium	"C12691;D01262"		C13H12N3NaO6S	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC#N)SC1)C(=O)[O-].[Na+]	GXCRUTWHNMMJEK-WYUVZMMLSA-M	Yes	NA	361.034	0
23702668	MEZLOCILLIN SODIUM			C21H24N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]	GTGQRSIMEUWHPA-UHFFFAOYSA-M	Yes	NA	561.096	0
23696973	UNII-I39648636R			C20H13Cl2FNNaO3	C1=CC(=NC(=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)F)C(=O)[O-].[Na+]	ROPHIKMBWGQPQO-UHFFFAOYSA-M	Yes	NA	427.015	0
23663403	Cilastatin sodium	D02194		C16H25N2NaO5S	CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)[O-])C.[Na+]	QXPBTTUOVWMPJN-QBNHLFMHSA-M	Yes	NA	380.138	0
23695850	Fusidic acid sodium			C31H47NaO6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)[O-])OC(=O)C)C)O)C.[Na+]	HJHVQCXHVMGZNC-SJEUXBRASA-M	Yes	NA	538.327	0
23706209	CHEMBL1487376			C31H47NaO6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)[O-])OC(=O)C)C)O)C.[Na+]	HJHVQCXHVMGZNC-LOPNDLIXSA-M	Yes	NA	538.327	0
23720394	MEZLOCILLIN SODIUM			C21H24N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]	GTGQRSIMEUWHPA-OLHXGSKASA-M	Yes	NA	561.096	0
23675775	Potassium laurate			C12H23KO2	CCCCCCCCCCCC(=O)[O-].[K+]	HIDKSOTTZRMUML-UHFFFAOYSA-M	Yes	NA	238.134	0
23684675	AZLOCILLIN SODIUM			C20H22N5NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)[O-])C.[Na+]	UVOCNBWUHNCKJM-UHFFFAOYSA-M	Yes	NA	483.119	0
23665593	Merocyanine 540			C26H32N3NaO6S2	CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC.[Na+]	OSQUFVVXNRMSHL-UFZWEZEMSA-M	Yes	NA	569.163	0
23757058	artemisinin			C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-DFFGHCKCSA-N	No	2.8	282.147	0
23691043	Clorazepate monopotassium	D03562		C16H10ClKN2O3	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[K+]	ULEUKTXFAJZAAV-UHFFFAOYSA-M	Yes	NA	352.002	0
23680280	Lithium formate			CHLiO2	[Li+].C(=O)[O-]	XKPJKVVZOOEMPK-UHFFFAOYSA-M	Yes	NA	52.014	0
23631982	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-JADZJFIVSA-N	No	2.3	248.141	0
23700091	Potassium 1-naphthaleneacetate			C12H9KO2	C1=CC=C2C(=C1)C=CC=C2CC(=O)[O-].[K+]	HPQBUYIHTJNBOM-UHFFFAOYSA-M	Yes	NA	224.024	0
23641113	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-SHANDMFISA-N	No	-0.1	631.299	0
23724569	concanamycin a	C15761		C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-KEMKSNTNSA-N	No	6	865.519	0
23670380	potassium caproate			C6H11KO2	CCCCCC(=O)[O-].[K+]	BLGUIMKBRCQORR-UHFFFAOYSA-M	Yes	NA	154.04	0
23616742	SPARTEINE SULFATE			C15H28N2O4S	C1CCN2CC3CC(C2C1)CN4C3CCCC4.OS(=O)(=O)O	FCEHFCFHANDXMB-UMEYXWOPSA-N	Yes	NA	332.177	0
23661207	SB656933			C17H18Cl3FN4O4S	C1CN(CCN1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl.Cl	AYSVMKUSGQQRHL-UHFFFAOYSA-N	Yes	NA	498.01	0
23526550	"AcF-(OPdChaWR);AcF-(OPdChaWR) ;AcF-(OP(D-Cha)WR)"			C47H65N11O7	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCN=C(N)N	YOKBGCTZYPOSQM-UHFFFAOYSA-N	No	3.3	895.507	0
23663628	potassium p-aminobenzoate	D02906		C7H6KNO2	C1=CC(=CC=C1C(=O)[O-])N.[K+]	MZKKJVZIFIQOPP-UHFFFAOYSA-M	Yes	NA	175.004	0
23667259	Sodium sarcosinate			C3H6NNaO2	CNCC(=O)[O-].[Na+]	ZUFONQSOSYEWCN-UHFFFAOYSA-M	Yes	NA	111.03	0
23668515	Potassium glycolate			C2H3KO3	C(C(=O)[O-])O.[K+]	FIJPWGLOBMXXSF-UHFFFAOYSA-M	Yes	NA	113.972	0
23724531	Deforolimus	C15183		C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-KMXFESHVSA-N	No	5.9	989.563	0
23725020	Arlacel	D05895		C24H44O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	NWGKJDSIEKMTRX-BFWOXRRGSA-N	No	6	428.314	0
23724914	Ganirelix acetate	D04302		C84H121ClN18O17	CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC.CC(=O)O.CC(=O)O	OVBICQMTCPFEBS-SATRDZAXSA-N	Yes	NA	1688.885	0
23581789	NETILMICIN SULFATE			C21H43N5O11S	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.OS(=O)(=O)O	PQHZSWZPVGHDEZ-UIQTUGNFSA-N	Yes	NA	573.268	0
23693553	BQ 788 sodium salt			C34H50N5NaO7	CCCCC(C(=O)[O-])N(C(=O)C(CC1=CN(C2=CC=CC=C21)C(=O)OC)N)C(=O)C(CC(C)(C)C)NC(=O)N3C(CCCC3C)C.[Na+]	JFIJJAJAXSAGIH-IVZJRGRDSA-M	Yes	NA	663.361	0
23724511	teniposide	"C11153;D02698"		C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-ZVYBSHBNSA-N	No	1.2	656.156	0
23664882	120225-64-1			C23H28N7NaO6	CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)[O-])O)O.[Na+]	NRYCRDCUHXETEK-MJWSIIAUSA-M	Yes	NA	521.2	0
23684893	Monosodium oxalate			C2HNaO4	C(=O)(C(=O)[O-])O.[Na+]	UJRAXLUXHBUNDO-UHFFFAOYSA-M	Yes	NA	111.977	0
23725013	UNII-5101OP7P2I	D05781		C14H22CaN2O13S2	C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.O.O.O.O.O.O.[Ca+2]	NNOYLBKZPCUCQT-UHFFFAOYSA-L	Yes	NA	530.019	0
23683036	Sodium orotate			C5H3N2NaO4	C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+]	ZTHMWDSJKLNDTE-UHFFFAOYSA-M	Yes	NA	177.999	0
23682222	AZLOCILLIN SODIUM			C20H22N5NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)[O-])C.[Na+]	UVOCNBWUHNCKJM-VZYMBTLFSA-M	Yes	NA	483.119	0
23677972	Oxprenoate potassium			C25H37KO4	CCCC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)(CCC(=O)[O-])O)C.[K+]	HXJITUGMCJCKCE-UYOQDFFISA-M	Yes	NA	440.233	0
23623204	96744-97-7			C18H28O2	CC12CCC3C(C1CCC2O)CCC4=C3CCC(C4)O	IBHQSODTBQCZDA-VTZKGDLPSA-N	No	2.6	276.209	0
23686751	Coxistal			C42H69NaO11	CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)[O-].[Na+]	YPZYGIQXBGHDBH-UHFFFAOYSA-M	Yes	NA	772.474	0
23671158	Sinigrin			C10H16KNO9S2	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]	QKFAFSGJTMHRRY-ICSBZGNSSA-M	Yes	NA	396.99	0
23690051	Sodium artelinate			C23H29NaO7	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)[O-])C.[Na+]	DLDAUVZOFWOFKP-JBGQOBSTSA-M	Yes	NA	440.181	0
23696930	UNII-98F8Y85B6W			C10H7INNaO7S	C1=CC2=C(C(=C(C=C2S(=O)(=O)[O-])I)O)N=C1.C(=O)(O)O.[Na+]	FNXKBSAUKFCXIK-UHFFFAOYSA-M	Yes	NA	434.889	0
23675004	PREDNISOLONE SODIUM METAZOATE	D08413		C28H31NaO9S	CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)[O-])O)CCC5=CC(=O)C=CC35C)O.[Na+]	RWFZSORKWFPGNE-VDYYWZOJSA-M	Yes	NA	566.159	0
23689125	Sodium hydrogen azelate			C9H15NaO4	C(CCCC(=O)O)CCCC(=O)[O-].[Na+]	KITSBOHZGUHIOU-UHFFFAOYSA-M	Yes	NA	210.087	0
23675748	ACTINOQUINOL SODIUM	D02761		C11H10NNaO4S	CCOC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=CC=N2.[Na+]	KGBPIIYKHSGTAJ-UHFFFAOYSA-M	Yes	NA	275.023	0
23669918	83373-60-8			C11H15KOS2	C1CC2C(C1)C3CC2CC3OC(=S)[S-].[K+]	IGULCCCBGBDZKQ-HJPGVBIPSA-M	Yes	NA	266.02	0
23694762	sodium caffeate			C9H7NaO4	C1=CC(=C(C=C1C=CC(=O)[O-])O)O.[Na+]	SDBVEUJRZKHWSH-VEELZWTKSA-M	Yes	NA	202.024	0
23663409	Bronuck			C15H13BrNNaO4	C1=CC(=C(C(=C1)CC(=O)[O-])N)C(=O)C2=CC=C(C=C2)Br.O.[Na+]	BIYQNLJPABKADF-UHFFFAOYSA-M	Yes	NA	372.993	0
23674880	Sodium beta-alaninate			C3H6NNaO2	C(CN)C(=O)[O-].[Na+]	QKJPFZCCZMBRFB-UHFFFAOYSA-M	Yes	NA	111.03	0
23616344	Sodium picrate			C6H3N3NaO7+	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].[Na+]	ZVUUCUFDAHKLKT-UHFFFAOYSA-N	Yes	NA	251.987	1
23700062	PIRIDRONATE SODIUM	D05497		C7H10NNaO6P2	C1=CC=NC(=C1)CC(P(=O)(O)O)P(=O)(O)[O-].[Na+]	LZNFXJFOLTVFOP-UHFFFAOYSA-M	Yes	NA	288.988	0
23674098	Terutroban sodium			C20H21ClNNaO4S	CC1=C(C2=C(CC(CC2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1)CCC(=O)[O-].[Na+]	BQMSKINGUUUIHE-PKLMIRHRSA-M	Yes	NA	429.078	0
23724509	Quinupristin	"C08032;D00852"	HMDB0015455	C53H67N9O10S	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	WTHRRGMBUAHGNI-MJWHERSYSA-N	No	4.2	1021.473	0
23707505	Monosodium D-glucoheptonate			C7H13NaO8	C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Na+]	FMYOMWCQJXWGEN-BMZZJELJSA-M	Yes	NA	248.051	0
23672364	Esomeprazole potassium	D09339		C17H18KN3O3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[K+]	FOFFPEFVSRGLOZ-JIDHJSLPSA-N	Yes	NA	383.071	0
23681233	Lorglumide sodium			C22H31Cl2N2NaO4	CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl.[Na+]	JCNPYMDDOUQTBK-UHFFFAOYSA-M	Yes	NA	480.156	0
23668838	Sodium docosanoate			C22H43NaO2	CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Na+]	CVYDEWKUJFCYJO-UHFFFAOYSA-M	Yes	NA	362.316	0
23664773	1180-95-6			C26H44NNaO6S	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]	YXHRQQJFKOHLAP-FVCKGWAHSA-M	Yes	NA	521.279	0
23670359	IBANDRONATE SODIUM			C9H22NNaO7P2	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-].[Na+]	LXLBEOAZMZAZND-UHFFFAOYSA-M	Yes	NA	341.077	0
23678978	Saprisartan potassium			C25H21BrF3KN4O4S	CCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4[N-]S(=O)(=O)C(F)(F)F)C(=O)N)C5CC5.[K+]	IASZJGRIPLTJMA-UHFFFAOYSA-N	Yes	NA	648.006	0
23724828	Ferric gluconate (JAN)	D02010		C18H39FeO24	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.O.O.[Fe+3]	QUIAVNOOCZTWEL-AGRODQNPSA-K	Yes	NA	695.118	0
23673318	KW-3635			C26H21N2NaO3	CC1=CC2=C(C=C1C)N(C=N2)CC=C3C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)[O-].[Na+]	KWELWDMCBFWKQN-CSFJJMQLSA-M	Yes	NA	432.145	0
23690007	potassium hydrogenpersulfate			HKO8S2	OS(=O)(=O)OOS(=O)(=O)[O-].[K+]	HDMGAZBPFLDBCX-UHFFFAOYSA-M	Yes	NA	231.875	0
23666409	riboflavin sodium phosphate	D01622		C17H20N4NaO9P	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)[O-])O)O)O.[Na+]	OHSHFZJLPYLRIP-BMZHGHOISA-M	Yes	NA	478.087	0
23656722	(R)-duloxetine hydrochloride			C18H20ClNOS	CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl	BFFSMCNJSOPUAY-UNTBIKODSA-N	Yes	NA	333.095	0
23685176	AZLOCILLIN SODIUM	D03039		C20H22N5NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)[O-])C.[Na+]	UVOCNBWUHNCKJM-XFAPPKAWSA-M	Yes	NA	483.119	0
23719697	Hyodeoxycholic Acid Sodium Salt			C24H39NaO4	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C.[Na+]	DUYSCILLIVEITB-FOMCKDFCSA-M	Yes	NA	414.275	0
23667628	Dicloxacillin sodium			C19H16Cl2N3NaO5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+]	GXOMMGAFBINOJY-SLINCCQESA-M	Yes	NA	491.009	0
23663950	Ritipenem sodium salt			C10H11N2NaO6S	CC(C1C2N(C1=O)C(=C(S2)COC(=O)N)C(=O)[O-])O.[Na+]	FPLQVCOCYJJHBC-HIQLJADVSA-M	Yes	NA	310.024	0
23724510	Quinupristin-dalfopristin	"C08034;D00854"		C87H117N13O19S2	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C.CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	PPKJUHVNTMYXOD-HVWWIRKTSA-N	Yes	NA	1711.803	0
23617705	Potassium troclosene			C3HCl2KN3O3+	C1(=O)NC(=O)N(C(=O)N1Cl)Cl.[K+]	IFIDXBCRSWOUSB-UHFFFAOYSA-N	Yes	NA	235.903	1
23673042	Cefditoren sodium salt			C19H17N6NaO5S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+]	VFUMWBZIKOREOO-WSWQWPGSSA-M	Yes	NA	528.032	0
23662025	Fpl-55712			C27H29NaO9	CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)C(=O)[O-])CCC)O.[Na+]	ZDEVPOBNLIVGFA-UHFFFAOYSA-M	Yes	NA	520.171	0
23725049	TIAMULIN FUMARATE	D06128		C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-GCYNEOGWSA-N	Yes	NA	609.334	0
23672316	Sodium alpha glycerophosphate			C3H8NaO6P	C(C(COP(=O)(O)[O-])O)O.[Na+]	REULQIKBNNDNDX-UHFFFAOYSA-M	Yes	NA	193.996	0
23662235	CHEMBL1627022			C27H27BrN5NaO5S	CC1=CC=C(C=C1)C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)[N-]S(=O)(=O)C4=CC=C(C=C4)C(C)(C)CO.[Na+]	AYPFGFGBDODFHI-UHFFFAOYSA-N	Yes	NA	635.081	0
23689367	Sodium barbiturate			C4H3N2NaO3	C1C(=O)NC(=O)N=C1[O-].[Na+]	MHQHHBYRYFICDV-UHFFFAOYSA-M	Yes	NA	150.004	0
23676659	5-hydroxydecanoic acid sodium			C10H19NaO3	CCCCCC(CCCC(=O)[O-])O.[Na+]	YNAGNECWEKMWRM-UHFFFAOYSA-M	Yes	NA	210.123	0
23705290	UNII-32035QP3VQ			C29H42NNaO4S	CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)[N-]C(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C.[Na+]	LENDCHCWVCXELL-UHFFFAOYSA-M	Yes	NA	523.273	0
23622962	UNII-IK8S1P79MU			C34H74N12O14	CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.C(CC(C(=O)O)N)CN=C(N)N.C(CC(C(=O)O)N)CN=C(N)N.C(CC(C(=O)O)N)CN=C(N)N	ZVEMACCDKBQNGX-KALODSIISA-N	Yes	NA	874.545	0
23663962	L-MTP-PE			C59H110N6NaO20P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC.O.[Na+]	SARBMGXGWXCXFW-GJHVZSAVSA-M	Yes	NA	1276.741	0
23664040	UNII-QD9G66C5UF	D03426		C18H17N6NaO8S3	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)[O-].[Na+]	WZTUULPOBSTZKR-CFOLLTDRSA-M	Yes	NA	564.017	0
23667621	Dexamethasone 21-(sodium hydrogen phosphate)			C22H29FNaO8P	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)[O-])O)C)O)F)C.[Na+]	MQRFYYBWKRACSJ-WKSAPEMMSA-M	Yes	NA	494.148	0
23719500	sodium hydrogen malonate			C3H3NaO4	C(C(=O)O)C(=O)[O-].[Na+]	LXWZLYDXYCQRJT-UHFFFAOYSA-M	Yes	NA	125.993	0
23665639	Brl 42715			C10H7N4NaO3S	CN1C=C(N=N1)C=C2C3N(C2=O)C(=CS3)C(=O)[O-].[Na+]	OMJBLZMKGVWHQP-MPXWGJQKSA-M	Yes	NA	286.014	0
23674541	Esomeprazole Sodium	D04056		C17H18N3NaO3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Na+]	RYXPMWYHEBGTRV-JIDHJSLPSA-N	Yes	NA	367.097	0
23724872	Cilofungin			C49H71N7O17	CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CC(C(NC(=O)C3C(C(CN3C(=O)C(NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)C(C)O)O)C(C(C5=CC=C(C=C5)O)O)O)C(C)O)C)O)O)O	ZKZKCEAHVFVZDJ-CPSIWCEASA-N	No	0.7	1029.491	0
23675786	Dicloxacillin sodium	"C13756;D02137"		C19H18Cl2N3NaO6S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].O.[Na+]	SIGZQNJITOWQEF-VICXVTCVSA-M	Yes	NA	509.019	0
23664253	Cistaphos			C2H7NNaO3PS	C(CSP(=O)(O)[O-])N.[Na+]	VZEGNYNPDZDIRW-UHFFFAOYSA-M	Yes	NA	178.978	0
23621171	UNII-V824N2T753	D06129		C26H40ClNO9S2	CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC.O.Cl	QRLOEYBBNMCMIM-UHFFFAOYSA-N	Yes	NA	609.183	0
23669833	203787-91-1	D05787		C15H20NNaO4	C1=CC=C(C(=C1)C(=O)NCCCCCCCC(=O)[O-])O.[Na+]	UOENJXXSKABLJL-UHFFFAOYSA-M	Yes	NA	301.129	0
23665999	sodium acexamate	D07559		C8H14NNaO3	CC(=O)NCCCCCC(=O)[O-].[Na+]	UIEHVVUIWRNUKL-UHFFFAOYSA-M	Yes	NA	195.087	0
23663978	Nbg-dtc			C14H22NNaO6S2	C1=CC=C(C=C1)CN(CC(C(C(C(CO)O)O)O)O)C(=S)[S-].O.[Na+]	TXJWBAQEJPAZFU-PIGYCACQSA-M	Yes	NA	387.079	0
23688977	ceftezole sodium	D01517		C13H11N8NaO4S3	C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)[O-])CSC4=NN=CS4.[Na+]	UGUMHWUOXWFPFH-JHQAJZDGSA-M	Yes	NA	461.996	0
23662273	Sodium glyoxylate			C2HNaO3	C(=O)C(=O)[O-].[Na+]	SOEVVANXSDKPIY-UHFFFAOYSA-M	Yes	NA	95.982	0
23724579	Campestanol	C15787		C28H50O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	ARYTXMNEANMLMU-QAVKNOIRSA-N	No	9.6	402.386	0
23724784	Tranylcypromine sulfate	D00826		C18H24N2O4S	C1C(C1N)C2=CC=CC=C2.C1C(C1N)C2=CC=CC=C2.OS(=O)(=O)O	BKPRVQDIOGQWTG-VYIKEJMZSA-N	Yes	NA	364.146	0
23665772	Trombovar	D06882		C14H29NaO4S	CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+]	FVEFRICMTUKAML-UHFFFAOYSA-M	Yes	NA	316.168	0
23622586	Hypaconitine hydrobromide			C33H46BrNO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC.Br	QJUUTBMHIVNBSD-GYQCMVPKSA-N	Yes	NA	695.231	0
23641111	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-BOCRADAPSA-N	No	1.8	322.168	0
23722410	40150-21-8			C6H4N3NaO	C1=CC=C2C(=C1)N=NN2[O-].[Na+]	JAXXZGROYBREJM-UHFFFAOYSA-N	Yes	NA	157.025	0
23675459	Potassium cinnamate			C9H7KO2	C1=CC=C(C=C1)C=CC(=O)[O-].[K+]	IWHVCHNCTHGORM-UHDJGPCESA-M	Yes	NA	186.008	0
23615791	57414-00-3			C15H14NaO3+	CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C.[Na+]	CDAVGRAVEFHYJH-UHFFFAOYSA-N	Yes	NA	265.084	1
23724556	Quinomycin A	C15722		C51H64N12O12S2	CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C	AUJXLBOHYWTPFV-MXGHYKICSA-N	No	2.7	1100.421	0
23663939	NOVOBIOCIN SODIUM	"C12609;D01209"		C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]	WWPRGAYLRGSOSU-RNROJPEYSA-M	Yes	NA	634.214	0
23686426	Monosodium barbiturate			C4H3N2NaO3	C1C(=O)NC(=O)[N-]C1=O.[Na+]	MHQHHBYRYFICDV-UHFFFAOYSA-M	Yes	NA	150.004	0
23675243	beta-Hydroxypyruvic acid lithium salt hydrate			C3H3LiO4	[Li+].C(C(=O)C(=O)[O-])O	ODTOYBROCWIQFM-UHFFFAOYSA-M	Yes	NA	110.019	0
23675766	POTASSIUM CYCLAMATE			C6H12KNO3S	C1CCC(CC1)NS(=O)(=O)[O-].[K+]	PALPTWOXTUVPKA-UHFFFAOYSA-M	Yes	NA	217.017	0
23644067	Apstatin			C23H33N5O5	CC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(C(CC3=CC=CC=C3)N)O	YVUUZAPYLPWFHE-UHFFFAOYSA-N	No	-0.5	459.248	0
23663941	61618-27-7	D01788		C15H14NNaO4	C1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)CC(=O)[O-])N.O.[Na+]	QZNJPJDUBTYMRS-UHFFFAOYSA-M	Yes	NA	295.082	0
23777801	hygromycin b			C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-XKIAHZFYSA-N	No	-6.6	527.233	0
23667645	Sodium phenylpyruvate			C9H7NaO3	C1=CC=C(C=C1)CC(=O)C(=O)[O-].[Na+]	MQGYVGKMCRDEAF-UHFFFAOYSA-M	Yes	NA	186.029	0
23618707	Isopaque			C12H11I3N2NaO4+	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I.[Na+]	UKIYDXCFKFLIMU-UHFFFAOYSA-N	Yes	NA	650.775	1
23615812	Centrophenoxine			C12H18Cl3NO3	CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl.Cl.Cl	HFYXVXTXVOJWAV-UHFFFAOYSA-N	Yes	NA	329.035	0
23669323	Psychosine-3'-sulfate ester			C24H46NNaO10S	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)[O-])N)O.[Na+]	YNZCBVKPSQVVAL-BIFWVYATSA-N	Yes	NA	563.274	0
23695101	Sodium barbiturate			C4H3N2NaO3	C1C(=O)NC(=NC1=O)[O-].[Na+]	MHQHHBYRYFICDV-UHFFFAOYSA-M	Yes	NA	150.004	0
23593018	Squamosamide		HMDB0041088	C26H27NO7	COC1=CC(=CC(=C1O)OC)C(=CC2=CC(=C(C=C2)O)OC)C(=O)NCCC3=CC=C(C=C3)O	VEUGFVRUMOLGFJ-NDENLUEZSA-N	No	4.1	465.179	0
23705463	Brl-42715			C10H7N4NaO3S	CN1C=C(N=N1)C=C2C3N(C2=O)C(=CS3)C(=O)[O-].[Na+]	OMJBLZMKGVWHQP-VKVLVNHFSA-M	Yes	NA	286.014	0
23509770	5-methanesulfonamido-6-(2,4-difluorothiophenyl)-1-indanone			C16H13F2NO3S3	CS(=O)(=O)NC1=CC2=C(C=C1C3=C(C=C(C=C3)SF)SF)C(=O)CC2	AMRQIDIFRRETOE-UHFFFAOYSA-N	No	3.5	401.003	0
23691965	42615-29-2			C18H29NaO3S	CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]	GHRHULTYHYEOQB-UHFFFAOYSA-M	Yes	NA	348.174	0
23702460	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol) (sodium salt)			C42H78NaO10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC.[Na+]	IUVFCFQZFCOKRC-IPKKNMRRSA-M	Yes	NA	796.523	0
23689273	PD 123244-15			C20H23Br2FNNaO4	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)Br)Br.[Na+]	DRUMMLUABVCROD-CTHHTMFSSA-M	Yes	NA	542.986	0
23724907	Fertirelin acetate	D04174		C57H80N16O14	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O	ZVTCYOIDKTXKGH-UYRFKBGYSA-N	Yes	NA	1212.604	0
23694671	61-31-4	C18534		C12H9NaO2	C1=CC=C2C(=C1)C=CC=C2CC(=O)[O-].[Na+]	CJUUXVFWKYRHAR-UHFFFAOYSA-M	Yes	NA	208.05	0
177269	6-(3-Methylaminopropionyl)forskolin			C26H42ClNO8	CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)OC(=O)CCNC.Cl	BSSKNUVZSLDZGT-OYNLGCBQSA-N	Yes	NA	531.26	0
161844	Jolethin			C44H78I10NO8P	CCCCCC(C(CC(C(CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC(C(CC(C(CC(C(C)I)I)I)I)I)I)I)I)I)I	DXTNHIMTUBDPTM-UHFFFAOYSA-N	No	20.2	2048.591	0
75905	Polystyrene sulfonate		HMDB0015435	C8H8O3S	C=CC1=CC=C(C=C1)S(=O)(=O)O	MAGFQRLKWCCTQJ-UHFFFAOYSA-N	No	1.4	184.019	0
23674191	Lymphoprep			C24H32I3N2NaO15	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)N(C)C(=O)C)I.C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O.[Na+]	YEENEYXBHNNNGV-XEHWZWQGSA-M	Yes	NA	991.883	0
99474	DIOSGENIN	C08898		C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-VKROHFNGSA-N	No	5.7	414.313	0
31101	bromocriptine	"C06856;D03165"	HMDB0015331	C32H40BrN5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O	OZVBMTJYIDMWIL-AYFBDAFISA-N	No	3.8	653.221	0
638793	GONADORELIN	D08027		C55H75N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	XLXSAKCOAKORKW-AQJXLSMYSA-N	No	-2.4	1181.573	0
16133802	Tetracosactide			C136H210N40O31S	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CNC=N8)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)N	ZOEFCCMDUURGSE-SQKVDDBVSA-N	No	-7.9	2932.584	0
2733785	Indoxyl glucuronide		HMDB0010319	C14H15NO7	C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O	KUYNOZVWCFXSNE-BYNIDDHOSA-N	No	0.1	309.085	0
92769	Indican, plant	C08481		C14H17NO6	C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O	XVARCVCWNFACQC-RQICVUQASA-N	No	-0.1	295.106	0
5280891	11-Dehydro-thromboxane B2	C05964		C20H32O6	CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O	KJYIVXDPWBUJBQ-UHHGALCXSA-N	No	2.6	368.22	0
4432340	picrate			C6H2N3O7-	C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]	OXNIZHLAWKMVMX-UHFFFAOYSA-M	No	1	227.989	-1
135539426	Trimedoxime			C15H18BrN4O2+	C1=C[N+](=CC=C1C=NO)CCC[N+]2=CC=C(C=C2)C=NO.[Br-]	ZKYZRKAQLUNELL-UHFFFAOYSA-O	Yes	NA	365.061	1
6436101	Geclosporin [INN]			C63H113N11O12	CCCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	ZMKGDQSIRSGUDJ-IMVLJIQESA-N	No	7.9	1215.857	0
5354357	Ethylene glycol monoricinoleate			C20H38O4	CCCCCCC(CC=CCCCCCCCC(=O)OCCO)O	XLMXUUQMSMKFMH-UZRURVBFSA-N	No	5.4	342.277	0
123865	geneticin	C17703		C20H40N4O10	CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O	BRZYSWJRSDMWLG-DJWUNRQOSA-N	No	-5.8	496.274	0
3755	HAPA-gentamycin B			C22H43N5O12	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O	UDIIBEDMEYAVNG-UHFFFAOYSA-N	No	-6.9	569.291	0
57004	EFLORNITHINE HYDROCHLORIDE			C6H13ClF2N2O2	C(CC(C(F)F)(C(=O)O)N)CN.Cl	VKDGNNYJFSHYKD-UHFFFAOYSA-N	Yes	NA	218.063	0
123816	CEFPODOXIME			C15H17N5O6S2	COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	WYUSVOMTXWRGEK-NOZJJQNGSA-N	No	-1.4	427.062	0
4583	ofloxacin	"C07321;D00453"	HMDB0015296	C18H20FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O	GSDSWSVVBLHKDQ-UHFFFAOYSA-N	No	-0.4	361.144	0
65501	pirmenol hydrochloride	D06517		C22H31ClN2O	CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl	HFIHPVIVQSWZBV-ROSXHPEZSA-N	Yes	NA	374.212	0
5640	5-Methylurapidil			C21H31N5O3	CC1=C(N(C(=O)N(C1=O)C)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC	HIHZDNKKIUQQSC-UHFFFAOYSA-N	No	1.9	401.243	0
6514	3-MERCAPTOPROPIONIC ACID		HMDB0041604	C3H6O2S	C(CS)C(=O)O	DKIDEFUBRARXTE-UHFFFAOYSA-N	No	0.4	106.009	0
3417	(3-Methyloxiran-2-yl)phosphonic acid			C3H7O4P	CC1C(O1)P(=O)(O)O	YMDXZJFXQJVXBF-UHFFFAOYSA-N	No	-1.4	138.008	0
4696	patulin	C16748	HMDB0034299	C7H6O4	C1C=C2C(=CC(=O)O2)C(O1)O	ZRWPUFFVAOMMNM-UHFFFAOYSA-N	No	-1	154.027	0
992	pentachlorophenol	C02575	HMDB0041974	C6HCl5O	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O	IZUPBVBPLAPZRR-UHFFFAOYSA-N	No	5.1	265.844	0
6386	tert-Butanol	C21389	HMDB0031456	C4H10O	CC(C)(C)O	DKGAVHZHDRPRBM-UHFFFAOYSA-N	No	0.5	74.073	0
73674	Thifensulfuron-methyl	C10957		C12H13N5O6S2	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC	AHTPATJNIAFOLR-UHFFFAOYSA-N	No	1.6	387.031	0
2776282	Ammonium perfluorooctanoate			C8H4F15NO2	C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[NH4+]	YOALFLHFSFEMLP-UHFFFAOYSA-N	Yes	NA	431	0
4986139	perfluorooctanoate			C8F15O2-	C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-]	SNGREZUHAYWORS-UHFFFAOYSA-M	No	5.6	412.966	-1
12223	1,2-DIFLUOROETHANE			C2H4F2	C(CF)F	AHFMSNDOYCFEPH-UHFFFAOYSA-N	No	0.9	66.028	0
12983	1-Chloro-2-fluoroethane			C2H4ClF	C(CCl)F	VEZJSKSPVQQGIS-UHFFFAOYSA-N	No	1.2	81.999	0
164579	1-Chloro-1,2-difluoroethane			C2H3ClF2	C(C(F)Cl)F	UOVSDUIHNGNMBZ-UHFFFAOYSA-N	No	1.7	99.989	0
12982	1-BROMO-2-FLUOROETHANE			C2H4BrF	C(CBr)F	JTLAIKFGRHDNQM-UHFFFAOYSA-N	No	1.3	125.948	0
6368	1,1-DIFLUOROETHANE			C2H4F2	CC(F)F	NPNPZTNLOVBDOC-UHFFFAOYSA-N	No	1.4	66.028	0
5236	Fluoroacetate			C2H2FO2-	C(C(=O)[O-])F	QEWYKACRFQMRMB-UHFFFAOYSA-M	No	0.8	77.004	-1
107647	Fluorocitric acid		HMDB0031255	C6H7FO7	C(C(=O)O)C(C(C(=O)O)F)(C(=O)O)O	DGXLYHAWEBCTRU-UHFFFAOYSA-N	No	-1.5	210.018	0
3155	Dothiepin			C19H21NS	CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31	PHTUQLWOUWZIMZ-UHFFFAOYSA-N	No	4.5	295.139	0
101333850	Cyclic Urea			C5H10N2O3	C1C(C(CNC(=O)N1)O)O	ZMGMDXCADSRNCX-IMJSIDKUSA-N	No	-2.1	146.069	0
10228	Osthole	C09280		C15H16O3	CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C	MBRLOUHOWLUMFF-UHFFFAOYSA-N	No	3.8	244.11	0
11092	PAEONOL	C10712		C9H10O3	CC(=O)C1=C(C=C(C=C1)OC)O	UILPJVPSNHJFIK-UHFFFAOYSA-N	No	2	166.063	0
7628	BORIC ACID	"C12486;D01089"	HMDB0035731	BH3O3	B(O)(O)O	KGBXLFKZBHKPEV-UHFFFAOYSA-N	No	NA	62.018	0
7479	4-(DIMETHYLAMINO)BENZALDEHYDE			C9H11NO	CN(C)C1=CC=C(C=C1)C=O	BGNGWHSBYQYVRX-UHFFFAOYSA-N	No	1.8	149.084	0
5284371	codeine	C06174	HMDB0004995	C18H21NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O	OROGSEYTTFOCAN-DNJOTXNNSA-N	No	1.1	299.152	0
71329	Dofetilide	"C07751;D00647"	HMDB0014349	C19H27N3O5S2	CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C	IXTMWRCNAAVVAI-UHFFFAOYSA-N	No	1.8	441.139	0
3356	flecainide	"C07001;D07962"	HMDB0015326	C17H20F6N2O3	C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	DJBNUMBKLMJRSA-UHFFFAOYSA-N	No	3.8	414.138	0
101631562	Dofetilide N-oxide			C19H27N3O6S2	C[N+](CCC1=CC=C(C=C1)NS(=O)(=O)C)(CCOC2=CC=C(C=C2)NS(=O)(=O)C)[O-]	AYRPGSAYHYJPGA-UHFFFAOYSA-N	No	1.3	457.134	0
23952	Scandium			Sc	[Sc]	SIXSYDAISGFNSX-UHFFFAOYSA-N	No	NA	44.956	0
16323	4-CHLOROBIPHENYL	C06584		C12H9Cl	C1=CC=C(C=C1)C2=CC=C(C=C2)Cl	FPWNLURCHDRMHC-UHFFFAOYSA-N	No	4.6	188.039	0
6442424	KDI-792			C22H27Cl2N3O4S	C1C(CN(C1C=CCCCC(=O)O)CC2=CN=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl.Cl	JGCFJVFIRFTRKJ-YOLZMAEBSA-N	Yes	NA	499.11	0
41781	Torasemide	D00382	HMDB0014359	C16H20N4O3S	CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C	NGBFQHCMQULJNZ-UHFFFAOYSA-N	No	2.7	348.126	0
31200	FENITROTHION	C14442	HMDB0041893	C9H12NO5PS	CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]	ZNOLGFHPUIJIMJ-UHFFFAOYSA-N	No	3.3	277.017	0
32230	PIPEROPHOS	C18758		C14H28NO3PS2	CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C	UNLYSVIDNRIVFJ-UHFFFAOYSA-N	No	4.2	353.125	0
19657	Salithion	C18981		C8H9O3PS	COP1(=S)OCC2=CC=CC=C2O1	OUNSASXJZHBGAI-UHFFFAOYSA-N	No	2.7	216.001	0
4122	nocodazole	"C13719;D05197"		C14H11N3O3S	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CS3	KYRVNWMVYQXFEU-UHFFFAOYSA-N	No	2.8	301.052	0
6278	1,1,1-TRICHLOROETHANE	C18246	HMDB0041791	C2H3Cl3	CC(Cl)(Cl)Cl	UOCLXMDMGBRAIB-UHFFFAOYSA-N	No	2.4	131.93	0
4685	1,4-DICHLOROBENZENE	C07092	HMDB0041971	C6H4Cl2	C1=CC(=CC=C1Cl)Cl	OCJBOOLMMGQPQU-UHFFFAOYSA-N	No	3.4	145.969	0
175988	24937-78-8			C6H10O2	CC(=O)OC=C.C=C	HDERJYVLTPVNRI-UHFFFAOYSA-N	Yes	NA	114.068	0
5028301	SODIUM CHOLATE			C24H39NaO5	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	NRHMKIHPTBHXPF-UHFFFAOYSA-M	Yes	NA	430.27	0
121494106	UNII-UH1S6NFW5D			C239H348N70O72S6	CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C(C)C)CC2=CC=C(C=C2)O)CO)CC3=CNC=N3)NC(=O)C(C(C)C)NC(=O)C4CSSCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5)CC7=CC=CC=C7)CCC(=O)N)C(C)O)CC8=CNC=N8)CO)CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC9=CC=CC=C9)NC(=O)C(CC1=CNC=N1)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N4)C)CCCCN)CC(=O)O)CCC(=O)O)CCC(=O)N)C(C)C)CC(C)C)CC1=CC=CC=C1)CCCNC(=N)N)C(C)O)CC1=CNC=N1)CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC=N1)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)CCCNC(=N)N	NMWKYTGJWUAZPZ-WWHBDHEGSA-N	No	-16.3	5544.411	0
516872	POTASSIUM THIOCYANATE			CKNS	C(#N)[S-].[K+]	ZNNZYHKDIALBAK-UHFFFAOYSA-M	Yes	NA	96.939	0
71068	1245-13-2			C20H12N2O4	C1=CC=C2C(=C1)C(=CC(=N2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C(=O)O	AFYNADDZULBEJA-UHFFFAOYSA-N	No	3.2	344.08	0
26255	Tetrafluoroborate			BF4-	[B-](F)(F)(F)F	ODGCEQLVLXJUCC-UHFFFAOYSA-N	No	NA	87.003	-1
6435890	Abamectinum			C95H142O28	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O	IBSREHMXUMOFBB-MVGRHBATSA-N	Yes	NA	1731.972	0
5358116	TRIMETHYLTIN			C3H9Sn	C[Sn](C)C	LYRCQNDYYRPFMF-UHFFFAOYSA-N	No	NA	164.973	0
3641960	Chloramine-T	D02445		C7H7ClNNaO2S	CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl.[Na+]	VDQQXEISLMTGAB-UHFFFAOYSA-N	Yes	NA	226.978	0
121830	emeriamine			C7H16N2O2	C[N+](C)(C)CC(CC(=O)[O-])N	DAWBGYHPBBDHMQ-ZCFIWIBFSA-N	No	-2.7	160.121	0
133082085	Marincap			C43H64O4	CCCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O	YZXDIHSFJORZKY-GTCDFJJPSA-N	Yes	NA	644.48	0
9354	2,3-Dimercaptosuccinic acid		HMDB0014706	C4H6O4S2	C(C(C(=O)O)S)(C(=O)O)S	ACTRVOBWPAIOHC-UHFFFAOYSA-N	No	0.1	181.971	0
9317	LEAD ACETATE			C4H6O4Pb	CC(=O)[O-].CC(=O)[O-].[Pb+2]	GUWSLQUAAYEZAF-UHFFFAOYSA-L	Yes	NA	326.003	0
3086012	Tauroselcholic acid			C26H45NO7SSe	CC(C[Se]CC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	JCMLWGQJPSGGEI-HZAMXZRMSA-N	No	NA	595.208	0
6014	PROMETHAZINE HYDROCHLORIDE	D00480		C17H21ClN2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl	XXPDBLUZJRXNNZ-UHFFFAOYSA-N	Yes	NA	320.111	0
4058	meperidine	"C07128;D08343"	HMDB0014597	C15H21NO2	CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2	XADCESSVHJOZHK-UHFFFAOYSA-N	No	2.5	247.157	0
15553	1702-17-6	C18779		C6H3Cl2NO2	C1=CC(=NC(=C1Cl)C(=O)O)Cl	HUBANNPOLNYSAD-UHFFFAOYSA-N	No	2.3	190.954	0
20667	Dodecyl ether			C24H50O	CCCCCCCCCCCCOCCCCCCCCCCCC	CMCBDXRRFKYBDG-UHFFFAOYSA-N	No	11.2	354.386	0
3838254	Isoquinoline, 1-(1-naphthalenyl)-			C19H13N	C1=CC=C2C(=C1)C=CC=C2C3=NC=CC4=CC=CC=C43	YGRSXJJORLXYPT-UHFFFAOYSA-N	No	5	255.105	0
10384109	7-epi-Dioncophylline A			C23H25NO3	CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)O)O	PBUONONRMDRRLQ-ZIAGYGMSSA-N	No	4.7	363.183	0
10362108	Dioncolactone A			C23H21NO4	CC1CC2=C(C(N1)C)C3=C(C=C2)C4=C5C=CC=C(C5=C(C=C4C(=O)O3)OC)O	JXIICUPAPXXMPH-VXGBXAGGSA-N	No	4.1	375.147	0
59095071	CHEMBL2089379			C24H27NO3	CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)O)OC	RUIMCCISFFPHCE-HUUCEWRRSA-N	No	5	377.199	0
443774	Dioncophylline C	C12337		C23H25NO3	CC1CC2=C(C=CC(=C2C(N1)C)O)C3=C4C=CC=C(C4=C(C=C3C)OC)O	NALOMJPIDNQZKW-ZIAGYGMSSA-N	No	4.7	363.183	0
161741	Ancistrocladine	C09335		C25H29NO4	CC1CC2=C(C(=CC(=C2C(N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC	XUFOYASAFNKRRE-GJZGRUSLSA-N	No	5	407.21	0
11192	ZINC ACETATE			C4H6O4Zn	CC(=O)[O-].CC(=O)[O-].[Zn+2]	DJWUNCQRNNEAKC-UHFFFAOYSA-L	Yes	NA	181.956	0
517121	SODIUM DICHLOROISOCYANURATE			C3Cl2N3NaO3	C1(=O)[N-]C(=O)N(C(=O)N1Cl)Cl.[Na+]	MSFGZHUJTJBYFA-UHFFFAOYSA-M	Yes	NA	218.921	0
16726	DICHLOROISOCYANURIC ACID	D08650		C3HCl2N3O3	C1(=O)NC(=O)N(C(=O)N1Cl)Cl	CEJLBZWIKQJOAT-UHFFFAOYSA-N	No	0.4	196.939	0
6585	PERACETIC ACID	D03467	HMDB0031608	C2H4O3	CC(=O)OO	KFSLWBXXFJQRDL-UHFFFAOYSA-N	No	-0.4	76.016	0
5360807	lasalocid	D04671		C34H54O8	CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O	BBMULGJBVDDDNI-OWKLGTHSSA-N	No	6.4	590.382	0
1409	11-Dehydro-txb2			C20H32O6	CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O	KJYIVXDPWBUJBQ-UHFFFAOYSA-N	No	2.6	368.22	0
65851	Nafagrel			C15H16N2O2	C1CC2=C(CC1CN3C=CN=C3)C=CC(=C2)C(=O)O	VJJHOPPXRPHVCA-UHFFFAOYSA-N	No	2.1	256.121	0
54579	Epostane			C22H31NO3	CC12CCC3C(C1CCC2(C)O)CCC45C3(CC(=C(C4(O5)C)O)C#N)C	CETKWEWBSMKADK-VAFPAHKGSA-N	No	3.3	357.23	0
159961	d-eritadenine			C9H11N5O4	C1=NC2=C(C(=N1)N)N=CN2CC(C(C(=O)O)O)O	LIEMBEWXEZJEEZ-INEUFUBQSA-N	No	-1.8	253.081	0
446696	104086-76-2			C9H14N3O6P	C1CC(OC1COP(=O)(O)O)N2C=CC(=NC2=O)N	RAJMXAZJKUGYGW-POYBYMJQSA-N	No	-3.3	291.062	0
3696	imipramine	"C07049;D08070"	HMDB0001848	C19H24N2	CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31	BCGWQEUPMDMJNV-UHFFFAOYSA-N	No	4.8	280.194	0
104943	CP 96345			C28H32N2O	COC1=CC=CC=C1CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3	FLNYLINBEZROPL-NSOVKSMOSA-N	No	5.4	412.251	0
107967	FK 888			C36H36N4O4	CN1C=C(C2=CC=CC=C21)C(=O)N3CC(CC3C(=O)NC(CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O	BFNKQTIJVFGCKQ-PDJGWCFMSA-N	No	4.6	588.274	0
2645	cefpodoxime proxetil			C21H27N5O9S2	CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC	LTINZAODLRIQIX-UHFFFAOYSA-N	No	0.6	557.125	0
16363	BENPERIDOL	D02627		C22H24FN3O2	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F	FEBOTPHFXYHVPL-UHFFFAOYSA-N	No	3.7	381.185	0
23718928	Danoprevir sodium			C35H45FN5NaO9S	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)[N-]S(=O)(=O)C6CC6.[Na+]	GXYYUDQAGCVAGJ-HHGSPMIASA-M	Yes	NA	753.282	0
23695767	Hre-664			C15H13N2NaO6S	CC(C1C2N(C1=O)C(=C(S2)OC3=CC=C(C=C3)C(=O)N)C(=O)[O-])O.[Na+]	BMIXQDXRXMBDCL-UDPKUUJNSA-M	Yes	NA	372.039	0
23672459	Formidacillin			C24H27N6NaO10S	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC(=C(C=C2)O)O)C(=O)NC3(C4N(C3=O)C(C(S4)(C)C)C(=O)[O-])NC=O.[Na+]	PYLWBTPVPPYFNW-ANIXHHLQSA-M	Yes	NA	614.141	0
23616435	FERROCENE			C10H10Fe	C1C=CC=[C-]1.C1C=CC=[C-]1.[Fe+2]	FBABTAKFJOGOMF-UHFFFAOYSA-N	Yes	NA	186.013	0
23615771	ifenprodil tartrate			C25H33NO8	CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3.C(C(C(=O)O)O)(C(=O)O)O	FFYMSFGBEJMSFP-LREBCSMRSA-N	Yes	NA	475.221	0
23690434	139-41-3			C6H12NNaO4	C(CO)N(CCO)CC(=O)[O-].[Na+]	MFBDBXAVPLFMNJ-UHFFFAOYSA-M	Yes	NA	185.066	0
23666336	Sodium phenylpyruvate monohydrate			C9H9NaO4	C1=CC=C(C=C1)CC(=O)C(=O)[O-].O.[Na+]	ABWVLWHPVBHFLQ-UHFFFAOYSA-M	Yes	NA	204.04	0
23619477	Atractylic Acid			C30H46O16S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O	FYQXODZRNSCOTR-ANFZLNLLSA-N	No	1.2	726.223	0
23678863	Sodium perfluorohexanoate			C6F11NaO2	C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[Na+]	UIMRWXUIVFZGSD-UHFFFAOYSA-M	Yes	NA	335.962	0
23669623	Potassium dodecyl sulphate			C12H25KO4S	CCCCCCCCCCCCOS(=O)(=O)[O-].[K+]	ONQDVAFWWYYXHM-UHFFFAOYSA-M	Yes	NA	304.111	0
23662264	SODIUM 2,4,5-TRICHLOROPHENOLATE			C6H2Cl3NaO	C1=C(C(=CC(=C1Cl)Cl)Cl)[O-].[Na+]	KWFOMJTYKROHLX-UHFFFAOYSA-M	Yes	NA	217.907	0
23675457	2-En-valproic acid sodium salt			C8H13NaO2	CCCC(=CCC)C(=O)[O-].[Na+]	OTCQEYNPLHOZTK-GZOLSCHFSA-M	Yes	NA	164.081	0
23581828	N-2-Hydroxycyclopentyladenosine			C15H21N5O5	C1CC(C(C1)O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	GYWXTRVEUURNEW-QPIWWKSXSA-N	No	-0.1	351.154	0
23664275	Sodium Carbamate			CH2NNaO2	C(=O)(N)[O-].[Na+]	KFDFYCRDUBAKHD-UHFFFAOYSA-M	Yes	NA	82.998	0
23707497	DARGLITAZONE SODIUM	D03653		C23H19N2NaO4S	CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)CC4C(=O)[N-]C(=O)S4.[Na+]	AMCPCELVARAPHJ-UHFFFAOYSA-M	Yes	NA	442.096	0
23665714	73226-73-0			C5H11NNaO5P	CC(=O)N(CCCP(=O)(O)[O-])O.[Na+]	LCFXFDGYDKNWMD-UHFFFAOYSA-M	Yes	NA	219.027	0
23696814	Sodium ((4-((4-amino-m-tolyl)(4-(phenylimino)cyclohexa-2,5-dien-1-ylidene)methyl)phenyl)amino)benzenesulphonate			C32H26N3NaO3S	CC1=C(C=CC(=C1)C(=C2C=CC(=NC3=CC=CC=C3S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)NC5=CC=CC=C5)N.[Na+]	PNDOLKLHAXMWLU-UHFFFAOYSA-M	Yes	NA	555.159	0
23665941	Bmy 21950			C23H21F2N4NaO4	CN1C(=NN=N1)C(=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C=CC(CC(CC(=O)[O-])O)O.[Na+]	NTDIRNUKAZNMSW-IYVGUKHKSA-M	Yes	NA	478.143	0
23720132	Hyodeoxycholic Acid Sodium Salt			C24H39NaO4	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C.[Na+]	DUYSCILLIVEITB-ADQIWYCWSA-M	Yes	NA	414.275	0
23671562	Cytarabine ocfosphate			C27H49N3NaO8P	CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O.[Na+]	JOJYUFGTMHSFEE-YONYXQDTSA-M	Yes	NA	597.315	0
23623921	Halofuginone lactate			C19H23BrClN3O6	CC(C(=O)O)O.C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O	GATQERNJKZPJNX-UHFFFAOYSA-N	Yes	NA	503.046	0
23665731	cefamandole nafate	"C08102;D00909"		C19H17N6NaO6S2	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)[O-].[Na+]	ICZOIXFFVKYXOM-YCLOEFEOSA-M	Yes	NA	512.055	0
23687236	Y-20811			C20H19N2NaO3	CC1=C(C=C(C=C1)N2C=CN=C2)C(C3=C(C=C(C=C3C)C(=O)[O-])C)O.[Na+]	HRUWEADDSLYBSH-UHFFFAOYSA-M	Yes	NA	358.129	0
23675755	DOCUSATE POTASSIUM	D03886		C20H37KO7S	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[K+]	CACRHRQTJDKAPJ-UHFFFAOYSA-M	Yes	NA	460.19	0
23678880	Sodium chromotropate			C10H7NaO8S2	C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)[O-])O)O)S(=O)(=O)O.[Na+]	UPYOFRGSTDARPV-UHFFFAOYSA-M	Yes	NA	341.948	0
23665708	NSC 318809			C3H9NNaO4PS	C(C(CSP(=O)(O)[O-])O)N.[Na+]	MCUXNZVKEQPESS-UHFFFAOYSA-M	Yes	NA	208.989	0
23702960	NCS-382 hydrate			C13H15NaO4	C1CC2=CC=CC=C2C(C(=CC(=O)[O-])C1)O.O.[Na+]	FCHWTCFJPQOCCJ-PIHABLKOSA-M	Yes	NA	258.087	0
23667737	Sulfo-nhs-LC-biotin			C20H29N4NaO9S2	C1C(C(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)[O-].[Na+]	JJGWLCLUQNFDIS-AEGBNTTMSA-M	Yes	NA	556.127	0
23681141	SODIUM DEHYDROACETATE			C8H7NaO4	CC1=CC(=C(C(=O)O1)C(=O)C)[O-].[Na+]	ZPNRBQVNNIDJHX-UHFFFAOYSA-M	Yes	NA	190.024	0
23835497	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-HTTLVDSYSA-N	No	-1.3	665.305	0
23663544	83766-73-8			C12H23NaO5S	CCCCCCCCCC(=O)CC(O)S(=O)(=O)[O-].[Na+]	HPPWMWCITPGPKK-UHFFFAOYSA-M	Yes	NA	302.116	0
23666226	CHEMBL80370			C26H31KN4O5S2	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)NCCC)C(=O)[O-])SC.[K+]	ADJDSKWTIYUCDV-UHFFFAOYSA-M	Yes	NA	582.137	0
23687338	SODIUM RICINOLEATE			C18H33NaO3	CCCCCCC(CC=CCCCCCCCC(=O)[O-])O.[Na+]	IJRHDFLHUATAOS-DPMBMXLASA-M	Yes	NA	320.233	0
23615599	Benzanidin			C10H17N3O4S	CNC(=NC)NCC1=CC=CC=C1.OS(=O)(=O)O	WDLCALUKNKNIDF-UHFFFAOYSA-N	Yes	NA	275.094	0
23725021	Sorbitan palmitate	D05896		C22H42O6	CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	IYFATESGLOUGBX-RERQMSIWSA-N	No	5.8	402.298	0
23955916	(6ar,10ar)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6h-benzo[c]chromene-9-carboxylic acid			C21H28O4	CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C(=O)O)C(=C1)O	OGXXAQFMAFTSRU-CVEARBPZSA-N	No	5.1	344.199	0
23677950	Embelin potassium			C17H25KO4	CCCCCCCCCCCC1=C(C(=CC(=O)C1=O)[O-])O.[K+]	JTDBRMZIXLDYMK-UHFFFAOYSA-M	Yes	NA	332.139	0
23724935	Ketazocine	D04649		C18H23NO2	CC1C2C(=O)C3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O	HQBZLVPZOGIAIQ-PBQZTSCYSA-N	No	3.5	285.173	0
23708193	Phenolphthalein glucuronide			C26H21NaO10	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)[O-])O)O)O.[Na+]	GBLJULUMBNYFAK-PDFLYTMFSA-M	Yes	NA	516.103	0
23670770	M17055	D09772		C17H14ClKN2O5S	CC1=CC=CC=C1C(=O)N2CCC(=NOS(=O)(=O)[O-])C3=C2C=C(C=C3)Cl.[K+]	NQFKOWCYLQFLSM-HVENRQQKSA-M	Yes	NA	431.995	0
23621198	UNII-UAV611D1BW			C13H19Cl2NO2	CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N.Cl	OPAKSOWFKIUFNP-FVGYRXGTSA-N	Yes	NA	291.079	0
23684123	Alilusem potassium			C17H14ClKN2O5S	CC1=CC=CC=C1C(=O)N2CCC(=NOS(=O)(=O)[O-])C3=C2C=C(C=C3)Cl.[K+]	NQFKOWCYLQFLSM-QTCZRQAZSA-M	Yes	NA	431.995	0
23665874	Sodium acetrizoate			C9H5I3NNaO3	CC(=O)NC1=C(C=C(C(=C1I)C(=O)[O-])I)I.[Na+]	UCPVOMHRDXMAIZ-UHFFFAOYSA-M	Yes	NA	578.73	0
23622191	UNII-XJ50203OAO			C13H19Cl2NO2	CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N.Cl	OPAKSOWFKIUFNP-SBSPUUFOSA-N	Yes	NA	291.079	0
23654676	ICI 192605			C22H23ClO5	C1C(C(OC(O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)CC=CCCC(=O)O	WHUIENZXNGAHQI-BNGKFCBFSA-N	No	4.1	402.123	0
23729232	97657-92-6	D09918		C21H27Cl2N3	CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CN=C(C=C4)C.Cl.Cl	GTWLIQOLGOZTLF-UHFFFAOYSA-N	Yes	NA	391.158	0
23760132	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-UCWLGDPNSA-N	No	0.6	1663.492	0
23687888	141335-11-7			C22H25ClNNaO4S	C1CCC(CC1)(CC2=CC=C(C=C2)CC(=O)[O-])CNS(=O)(=O)C3=CC=C(C=C3)Cl.[Na+]	JNTZXVAPKOCAQQ-UHFFFAOYSA-M	Yes	NA	457.109	0
23724790	BO 2727	D01058		C18H32ClN3O6S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(CCNC)O)C(=O)O)C(C)O.O.Cl	FNSICOGCVDQJPU-XQVNCDRMSA-N	Yes	NA	453.17	0
23690437	140-90-9			C3H5NaOS2	CCOC(=S)[S-].[Na+]	RZFBEFUNINJXRQ-UHFFFAOYSA-M	Yes	NA	143.968	0
23637068	NA			C6H15O12P3S3	C1(C(C(C(C(C1OP(=S)(O)O)O)OP(=S)(O)O)OP(=O)(O)S)O)O	BZIDQHFQSPKXER-HOZKJCLWSA-N	No	-2.6	467.894	0
23725123	PF-915275			C18H14N4O2S	C1=CC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N)N	ZESFDAKNYJQYKO-UHFFFAOYSA-N	No	2.7	350.084	0
23676159	82692-93-1			C12H18NNaO4S	CCN(CC(CS(=O)(=O)[O-])O)C1=CC=CC(=C1)C.[Na+]	IRQRBVOQGUPTLG-UHFFFAOYSA-M	Yes	NA	295.085	0
23709368	UNII-0AQ38H17CC			C24H47KO2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[K+]	HPUJPNOFAQQDQF-UHFFFAOYSA-M	Yes	NA	406.321	0
23724878	Zeven	D03640		C88H100Cl2N10O28	CC(C)CCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1Cl)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC=C(O3)C=C1)C(=O)N9)NC)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O	KGPGQDLTDHGEGT-VBZOGQDBSA-N	No	3.8	1814.609	0
23581817	SKF 83566 hydrobromide			C17H19Br2NO	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br.Br	SDQJYYGODYRPBR-UHFFFAOYSA-N	Yes	NA	412.981	0
23663416	Ono-4007			C50H78NNaO12S	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)[O-])OC(=O)CCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCC3=CC=CC=C3.[Na+]	KSLCVWMGAOQHEA-TZBBHZOSSA-M	Yes	NA	939.514	0
23668778	Potassium 2,5-dichlorophenolate			C6H3Cl2KO	C1=CC(=C(C=C1Cl)[O-])Cl.[K+]	OKTIHTLOYFRBTK-UHFFFAOYSA-M	Yes	NA	199.92	0
23685777	Ddhads			C28H35KO10	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+]	ASSFASHREXZFDB-IPPKWHAOSA-M	Yes	NA	570.187	0
23662345	TIBA sodium salt			C7H2I3NaO2	C1=C(C=C(C(=C1I)I)C(=O)[O-])I.[Na+]	LJJUZMKVODOVJY-UHFFFAOYSA-M	Yes	NA	521.709	0
23615443	alpha-D-ribofuranose 1-phosphate			C5H9O8P-2	C(C1C(C(C(O1)OP(=O)([O-])[O-])O)O)O	YXJDFQJKERBOBM-TXICZTDVSA-L	No	-3.4	228.004	-2
23724945	Magnesium phosphate [USP]	D04836		H10Mg3O13P2	O.O.O.O.O.[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Mg+2].[Mg+2].[Mg+2]	QZYXGKYJDBUYES-UHFFFAOYSA-H	Yes	NA	351.915	0
23671240	SR-27897B			C20H13ClKN3O3S	C1=CC=C2C(=C1)C=C(N2CC(=O)[O-])C(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl.[K+]	UPDGWPVBCHZNGZ-UHFFFAOYSA-M	Yes	NA	449	0
23720939	Rutocide			C27H29NaO19S	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=CC(=C4)OS(=O)(=O)O)[O-])C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.[Na+]	MBAMAVJZWODBKH-ZAAWVBGYSA-M	Yes	NA	712.092	0
23928042	chromomycin a3			C57H82O26	CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O	ZYVSOIYQKUDENJ-YVQLHGKOSA-N	No	2.3	1182.509	0
23683737	Sodium bis(2-ethylhexyl) phosphate			C16H34NaO4P	CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.[Na+]	AOBMIXQSBXYCFW-UHFFFAOYSA-M	Yes	NA	344.209	0
23677991	Sch 34343			C11H13N2NaO6S2	CC(C1C2N(C1=O)C(=C(S2)SCCOC(=O)N)C(=O)[O-])O.[Na+]	DFRJGQBVJIXNJU-LAHZDFTNSA-M	Yes	NA	356.011	0
23928144	Eremanthine			C15H18O2	CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C	BWRZDLYJNURUHS-XOZUOACSSA-N	No	2.6	230.131	0
23667637	Virkon			HNaO5S	OS(=O)(=O)O[O-].[Na+]	BUFQZEHPOKLSTP-UHFFFAOYSA-M	Yes	NA	135.944	0
23674758	Sodium nonanoate			C9H17NaO2	CCCCCCCCC(=O)[O-].[Na+]	LTOCMXUTASYUOC-UHFFFAOYSA-M	Yes	NA	180.113	0
23663946	K-76 COONa			C23H29NaO7	CC1CCC2C(C(C(CC2(C13CC4=C(C=C(C(=C4O3)C(=O)[O-])C=O)O)C)O)O)(C)C.[Na+]	FHWRKPNFKLNEMF-SUSMBPLOSA-M	Yes	NA	440.181	0
23687442	Potassium sulfamate			H2KNO3S	NS(=O)(=O)[O-].[K+]	BTAAXEFROUUDIL-UHFFFAOYSA-M	Yes	NA	134.939	0
23690432	Metam-potassium			C2H4KNS2	CNC(=S)[S-].[K+]	DQRQIQZHRCRSDB-UHFFFAOYSA-M	Yes	NA	144.942	0
23689389	Viadril			C25H35NaO6	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4C(=O)COC(=O)CCC(=O)[O-])C.[Na+]	BFQDICGJHAONBN-OOFWROCWSA-M	Yes	NA	454.233	0
23724967	Motexafin gadolinium	D05080		C52H74GdN5O15	CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)[O-].CC(=O)[O-].O.[Gd+3]	KHDBHVDCUGRVLA-UHFFFAOYSA-L	Yes	NA	1166.442	0
23817960	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-MALVTOHRSA-N	No	0.6	408.142	0
23693101	Sinigrin hydrate			C10H18KNO10S2	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.O.[K+]	IUBVMJHASFBYGW-WBMBWNLZSA-M	Yes	NA	415.001	0
23663990	UNII-NH3ZU6H7KE			C38H36F3NaO8S	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC=CC=CC(C(C2=CC(=CC=C2)C(F)(F)F)O)SC3=CC4=C(C=C3)C(=O)C=C(O4)C(=O)[O-].[Na+]	UVMDAJYLEKEIPJ-RWRWEHELSA-M	Yes	NA	732.198	0
23681740	potassium nonanoate			C9H17KO2	CCCCCCCCC(=O)[O-].[K+]	WQEDQSDEIXNCCI-UHFFFAOYSA-M	Yes	NA	196.087	0
23509096	UNII-Q940UW5TC3			C4H8CaO7	C(=CC(=O)[O-])C(=O)[O-].O.O.O.[Ca+2]	XQEDIRAPXZMGHH-MBCFVHIPSA-L	Yes	NA	207.99	0
23669330	SC 39902			C20H30FNaO5	CCCCCC(C=CC1C(CC2C1C(=CO2)C(CCCC(=O)[O-])F)O)O.[Na+]	FNISYWNXCFSQFT-QUTHGGQZSA-M	Yes	NA	392.197	0
23674744	78824-09-6			C6H2Br2NNaO4S	C1=C(C=C(C(=C1Br)N=O)Br)S(=O)(=O)[O-].[Na+]	JMWSYMVDBCVUIO-UHFFFAOYSA-M	Yes	NA	366.795	0
23677953	sodium 3-[{3-amino-4-[(e)-(5-bromopyridin-2-yl)diazenyl]phenyl}(propyl)amino]propane-1-sulfonate			C17H21BrN5NaO3S	CCCN(CCCS(=O)(=O)[O-])C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)Br)N.[Na+]	NUKFCHOWHASRGY-UHFFFAOYSA-M	Yes	NA	477.045	0
23690429	SODIUM THIOSALICYLATE	"C08171;D00971"		C7H5NaO2S	C1=CC=C(C(=C1)C(=O)[O-])S.[Na+]	HBAIZOJDXAXWHS-UHFFFAOYSA-M	Yes	NA	175.991	0
23663401	Fomidacillin sodium			C24H27N6NaO10S	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC(=C(C=C2)O)O)C(=O)NC3(C4N(C3=O)C(C(S4)(C)C)C(=O)[O-])NC=O.[Na+]	PYLWBTPVPPYFNW-YIHYTJGESA-M	Yes	NA	614.141	0
23663943	FPL-52694			C16H17NaO6	CCCC1=C2C(=C(C=C1)OCC(C)O)C(=O)C=C(O2)C(=O)[O-].[Na+]	QSTOKIKCZVNKGI-UHFFFAOYSA-M	Yes	NA	328.092	0
23687337	Phenolphthalein glucuronide			C26H21NaO10	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)[O-])O)O)O.[Na+]	GBLJULUMBNYFAK-BYRFHZBMSA-M	Yes	NA	516.103	0
23668002	Kaliumcarbamat			CH2KNO2	C(=O)(N)[O-].[K+]	FERZDALKDCSVRX-UHFFFAOYSA-M	Yes	NA	98.972	0
23619031	N-Nitrosomethylamylamine			C6H14N2O	CCCCCNCN=O	QITAPFGSXHNLQM-UHFFFAOYSA-N	No	1	130.111	0
23691029	Neoiscotin			C7H8N3NaO4S	C1=CN=CC=C1C(=O)NNCS(=O)(=O)[O-].[Na+]	XIKFVJMQXWJVQW-UHFFFAOYSA-M	Yes	NA	253.013	0
23675317	phenethicillin potassium	D01178		C17H19KN2O5S	CC(C(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)[O-])OC3=CC=CC=C3.[K+]	ORMNNUPLFAPCFD-DVLYDCSHSA-M	Yes	NA	402.065	0
23663397	cefminox sodium			C16H20N7NaO7S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC(C(=O)O)N)OC)SC2)C(=O)[O-].[Na+]	SBIDXLKJYJVQOE-YNJMIPHHSA-M	Yes	NA	541.048	0
23712637	Sinigrin			C10H16KNO9S2	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]	QKFAFSGJTMHRRY-AVHZNCSWSA-M	Yes	NA	396.99	0
23664981	Ono 4007			C50H78NNaO12S	CCCCCCCCCCCC(CC(=O)NC(C=O)C(C(C(CO)O)OS(=O)(=O)[O-])OC(=O)CCCCCCCCC1=CC=CC=C1)OC(=O)CCCCCCCCC2=CC=CC=C2.[Na+]	RGYRFKPZWVWWBI-KRKOBBQYSA-M	Yes	NA	939.514	0
23672767	AGN 201904Z			C25H24N3NaO8S2	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2S(=O)(=O)C4=CC=C(C=C4)OCC(=O)[O-])C=CC(=C3)OC.[Na+]	VHTOWLOOYYGTNQ-UHFFFAOYSA-M	Yes	NA	581.09	0
23663987	KW-3635			C26H23N2NaO4	CC1=CC2=C(C=C1C)N(C=N2)CC=C3C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)[O-].O.[Na+]	KJCOKBXPJXIEEG-BSLVNJOUSA-M	Yes	NA	450.156	0
23706593	Itrumil sodium			C4H2IN2NaOS	C1=NC(=S)NC(=C1I)[O-].[Na+]	IOCJWKUNNXDZIX-UHFFFAOYSA-M	Yes	NA	275.883	0
23724981	UNII-053VA4B06Y	D05351		C45H73NO16	CCC(=O)OC1C=CC=CCC(OC(=O)CC(C(C(C(CC1C)CC=O)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)OC)OC(=O)C)C	NVBREHSOJSEKBQ-ZQMZUEOGSA-N	No	4	883.493	0
23662381	Methiodal sodium	D09213		CH2INaO3S	C(S(=O)(=O)[O-])I.[Na+]	COCJIVDXXCJXND-UHFFFAOYSA-M	Yes	NA	243.867	0
23679736	1-Thio-D-glucose sodium salt			C6H11NaO5S	C(C1C(C(C(C(O1)[S-])O)O)O)O.[Na+]	VKPBZIVFRYLHPT-BMZZJELJSA-M	Yes	NA	218.022	0
23705259	UNII-Z4MK0NP0F0			C8H13NaO4	C(CCCC(=O)[O-])CCC(=O)O.[Na+]	SLVJLFOSPGAWHC-UHFFFAOYSA-M	Yes	NA	196.071	0
23928044	GL-5			C42H54O22	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)OC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC	ALDOLERJIYTYDY-CLEQCBGDSA-N	No	-1.8	910.311	0
23700068	Acetylsulfopyridine			C13H12N3NaO3S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)[N-]C2=CC=CC=N2.[Na+]	IQBNSRCVTFQREY-UHFFFAOYSA-M	Yes	NA	313.05	0
23725117	SCHEMBL1211209			C15H19IN4O	CCN(CC)CCNC(=O)C1=CN=C2C=C(C=CC2=N1)I	COGTVQOVSQHRIJ-UHFFFAOYSA-N	No	2.2	398.06	0
23663419	Omtriptolide sodium	D06625		C24H27NaO9	CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2OC(=O)CCC(=O)[O-])O7)COC6=O)C.[Na+]	GLBMIEFQNYULDO-UFZHVSJGSA-M	Yes	NA	482.155	0
23724964	Mirincamycin HCl	D05049		C19H36Cl2N2O5S	CCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	YQEJFKZIXMSIBY-LLKILRICSA-N	Yes	NA	474.172	0
23678883	Sodium 2,3,5,6-tetrachloropyridin-4-olate			C5Cl4NNaO	C1(=C(C(=NC(=C1Cl)Cl)Cl)Cl)[O-].[Na+]	HBGFIKZGJDWPRO-UHFFFAOYSA-M	Yes	NA	254.86	0
23665552	Sodium gualenate hydrate	D02706		C15H19NaO4S	CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].O.[Na+]	MBPDRKMZHLMXCP-UHFFFAOYSA-M	Yes	NA	318.09	0
23691748	Broncoplus			C10H10NNaO4S2	CC(C(=O)NCC(=O)[O-])SC(=O)C1=CC=CS1.[Na+]	LAKRODSFPQQVBB-UHFFFAOYSA-M	Yes	NA	294.995	0
23664721	Metaupon paste			C21H40NNaO4S	CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]	IZWPGJFSBABFGL-GMFCBQQYSA-M	Yes	NA	425.258	0
23682211	Sinigrin			C10H16KNO9S2	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]	QKFAFSGJTMHRRY-OCFLFPRFSA-M	Yes	NA	396.99	0
23673627	Sodium cyclohexanecarboxylate			C7H11NaO2	C1CCC(CC1)C(=O)[O-].[Na+]	XTIVBOWLUYDHKE-UHFFFAOYSA-M	Yes	NA	150.066	0
23720940	Exp132			C22H22ClKN6O	CCCCC1[N-]C(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C=O)Cl.[K+]	BWBSHTGVBZFIAV-UHFFFAOYSA-M	Yes	NA	460.118	0
23718927	Elinogrel potassium	D09608		C20H14ClFKN5O5S2	CNC1=C(C=C2C(=C1)NC(=O)N(C2=O)C3=CC=C(C=C3)NC(=O)[N-]S(=O)(=O)C4=CC=C(S4)Cl)F.[K+]	PPADHTVWIWCEDE-UHFFFAOYSA-M	Yes	NA	560.975	0
23654446	Enterocin			C22H20O10	COC1=CC(=O)OC(=C1)C2C3(CC4C(C2(C(C3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O	CTBBEXWJRAPJIZ-VHPBLNRZSA-N	No	-0.9	444.106	0
23661650	Neopeltolide			C31H46N2O9	CCCC1CC(CC(CC2CC(CC(O2)CC(=O)O1)OC(=O)C=CCCC3=COC(=N3)C=CCNC(=O)OC)C)OC	YRSJLYCTJWNTMF-KXXBBFITSA-N	No	4.7	590.32	0
23684362	Sinigrin			C10H16KNO9S2	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]	QKFAFSGJTMHRRY-FVDOMRANSA-M	Yes	NA	396.99	0
23621399	RP-32999			C26H29NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(C)O)O)N)O	YXBSCYMMPXQFDS-LAERZCISSA-N	No	1.5	515.179	0
23669766	Sanfetrinem sodium	D05798		C14H18NNaO5	CC(C1C2C3CCCC(C3=C(N2C1=O)C(=O)[O-])OC)O.[Na+]	YXEMRWDSRDEZLB-KOKFPPFCSA-M	Yes	NA	303.108	0
23688469	Sodium tauroglycocholate			C28H47N2NaO8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	PUODKHBECQMSKY-QRPKJZHMSA-M	Yes	NA	594.295	0
23675012	Tetronasin sodium	D06095		C35H53NaO8	CC1CCCC(C1C(C)C(=O)C2=C(COC2=O)[O-])C=C(CO)C3C(CCC(O3)C=CC(C)C4C(CC(O4)C(C)OC)C)C.[Na+]	ZEYWPYADRMDNKP-ZAEMEXADSA-M	Yes	NA	624.364	0
23689269	TY 11345			C18H20N3NaO2S	COC1=CC[N-]C2=C1CCCCC2S(=O)C3=NC4=CC=CC=C4N3.[Na+]	IPAJARTUAXFVLF-UHFFFAOYSA-N	Yes	NA	365.117	0
23669592	Sodium gualenate	D02075		C15H17NaO3S	CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].[Na+]	GEYJUFBPCGDENK-UHFFFAOYSA-M	Yes	NA	300.08	0
23670437	UNII-1385Q51VEM			C24H31KO7	CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC5(CCC(=O)[O-])O)C)C(=O)OC.[K+]	PRKXKJMKEHYPBV-PUDZRVQSSA-M	Yes	NA	470.171	0
23711636	TA 5707			C8H7N6NaO	CC1=CC=CC(=N1)C(=O)[N-]C2=NNN=N2.[Na+]	RYUBOCZNGCDGOU-UHFFFAOYSA-M	Yes	NA	226.058	0
23675729	MCPB-sodium			C11H12ClNaO3	CC1=C(C=CC(=C1)Cl)OCCCC(=O)[O-].[Na+]	GABUSZPTCJGKGB-UHFFFAOYSA-M	Yes	NA	250.037	0
23672704	6-Bn-cAMP			C17H17N5NaO6P	C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4NCC5=CC=CC=C5)O)OP(=O)(O1)[O-].[Na+]	NQKWRMPSIKPDLM-TZNCIMHNSA-M	Yes	NA	441.081	0
23674255	60682-24-8			C14H19NaO2	CCC(C1=CC=C(C=C1)CC(C)C)C(=O)[O-].[Na+]	SJBWJHOBCVAGGD-UHFFFAOYSA-M	Yes	NA	242.128	0
23682190	Propicillin potassium	"C13110;D01649"		C18H21KN2O5S	CCC(C(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)[O-])OC3=CC=CC=C3.[K+]	ULBKMFLWMIGVOJ-CFXUUZMDSA-M	Yes	NA	416.081	0
23712865	K-Selectride			C12H27BK	[B-](C(C)CC)(C(C)CC)C(C)CC.[K+]	NHYQAKNGPZLNOH-UHFFFAOYSA-N	Yes	NA	221.184	0
23658168	UNII-V423P4PL29			C21H20N4O	C1CN(CCN1C2=CC=CC=N2)C(=O)C=CC=CC3=CC=CC=C3C#N	GDMFQEYMRVQWAD-BZKLWIKRSA-N	No	3	344.164	0
23724539	Borrelidin	C15687		C28H43NO6	CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C	OJCKRNPLOZHAOU-JTHVHBRGSA-N	No	5.6	489.309	0
23667620	Dexamethasone sodium hemisulfate	D07798		C22H28FNaO8S	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COS(=O)(=O)[O-])O)C)O)F)C.[Na+]	DVVRRDZBTZGGCT-WKSAPEMMSA-M	Yes	NA	494.139	0
23688903	Sucrose hydrogen sulfate			C12H23NaO15S	C(C1C(C(C(C(O1)O)OC2(C(C(C(O2)CO)O)O)CO)O)O)O.OS(=O)(=O)[O-].[Na+]	ADBDDOLBTRTZBF-AVJPBIAESA-M	Yes	NA	462.066	0
23815394	(-)-lariciresinol	C20454		C20H24O6	COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O	MHXCIKYXNYCMHY-SXGZJXTBSA-N	No	2.4	360.157	0
23663972	Faropenem sodium	C13310		C12H14NNaO5S	CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)[O-])O.[Na+]	ICSAXRANXQSPQP-VUKDEKJYSA-M	Yes	NA	307.049	0
23662164	potassium benzenesulfonate			C6H5KO3S	C1=CC=C(C=C1)S(=O)(=O)[O-].[K+]	ABHHITAVUODQNA-UHFFFAOYSA-M	Yes	NA	195.96	0
23677970	1208-67-9			C10H11NaO4S	CC(=C)COC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]	QAGISKMUKULVAU-UHFFFAOYSA-M	Yes	NA	250.028	0
23674236	Laidlomycin propionate potassium			C40H65KO13	CCC(=O)OCC1(C(CC(C(O1)C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C(C(C)C(=O)[O-])OC(=O)CC)C)O)C)C)C)C)C)O.[K+]	OXNOQXLCECXEBU-QGMAIPBJSA-M	Yes	NA	792.406	0
23635314	KX2-391			C26H29N3O3	C1COCCN1CCOC2=CC=C(C=C2)C3=CN=C(C=C3)CC(=O)NCC4=CC=CC=C4	HUNGUWOZPQBXGX-UHFFFAOYSA-N	No	2.9	431.221	0
23683720	Sodium quinolinethiolate			C9H6NNaS	C1=CC=C2C(=C1)C=CC(=N2)[S-].[Na+]	GIKYIYDIVQLCBU-UHFFFAOYSA-M	Yes	NA	183.012	0
23678270	Brl 20330			C23H23N2NaO7S2	CC1=CC=CC=C1OC(=O)C(C2=CSC=C2)C(=O)NC3(C4N(C3=O)C(C(S4)(C)C)C(=O)[O-])OC.[Na+]	DUAKSXABRNOXNK-NIFPISSNSA-M	Yes	NA	526.084	0
23690943	Migraleve			C74H105Cl3N4NaO16PS	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CC(=O)NC1=CC=C(C=C1)O.CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.OP(=O)(O)O.[Na+].Cl.Cl	YHKQUERNJBHAGZ-RWHAEUCFSA-M	Yes	NA	1496.595	0
23687886	sodium 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate			C24H41NaO5S	CC(CCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]	XTWQOSYEUVHDIT-CQRHUGCQSA-M	Yes	NA	464.257	0
23668760	68964-17-0			C8H16NNaO6S	CC(C)(CO)C(C(=O)NCCS(=O)(=O)[O-])O.[Na+]	COCGWAMAJSNDGW-UHFFFAOYSA-M	Yes	NA	277.06	0
23682241	Flovagatran			C27H35BN3NaO7	B(C(CCCOC)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)(O)[O-].[Na+]	DTBQQLRGQRNUCQ-ZNBHNGSHSA-N	Yes	NA	547.247	0
23963137	Oprea1_797759			C21H14ClN3O4	CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])Cl	QOGCYSGDLXDRAI-UHFFFAOYSA-N	No	5.1	407.067	0
23725051	Tofenacin hydrochloride	D06175		C17H22ClNO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCNC.Cl	YAXWIYFUVISXRS-UHFFFAOYSA-N	Yes	NA	291.139	0
23663986	62936-56-5			C10H11N2NaO3	C1=CC(=CN=C1)C(=O)NCCCC(=O)[O-].[Na+]	DGWZSECHAXUHPD-UHFFFAOYSA-M	Yes	NA	230.067	0
23684409	PIRBENICILLIN SODIUM	D05494		C24H25N6NaO5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)CN=C(C4=CC=NC=C4)N)C(=O)[O-])C.[Na+]	LWRGPIPUJPCPAY-HSRLECSKSA-M	Yes	NA	532.15	0
23674736	74613-66-4			C5H4F6LiNS2	[Li+].C(C(F)(F)F)N(CC(F)(F)F)C(=S)[S-]	KCCXGARYAHZPIC-UHFFFAOYSA-M	Yes	NA	262.985	0
23708775	S 1033	C15450		C20H33NaO4	CCCCCCC=CC1C(CC(C1CC=CCCCC(=O)[O-])O)O.[Na+]	WESGECMANBOOPN-CYMBGFKMSA-M	Yes	NA	360.228	0
24112890	VitaminD2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-WQSWAFMISA-N	No	7.4	396.339	0
24123449	SCHEMBL1593487			C49H57N11O6	C1CCC(C1)(CC(=O)N2CCN(CC2)C3C4=CC=CC=C4C(=O)NC5=CC=CC=C35)CC(=O)N(CCN6C(=O)N(N(C6=O)C7=CC=CC=C7)C8=CC=CC=C8)C(CCCN=C(N)N)C(=O)N	NGHHOJJIJUJODP-KBWDKOKWSA-N	No	3.6	895.449	0
24159800	Oprea1_529955			C9H10ClNO2	C1=CC=C(C(=C1)C(CC(=O)N)O)Cl	XGRNNLQMCQHLFJ-UHFFFAOYSA-N	No	0.5	199.04	0
24178401	Ac-Arg-Glu-Arg-Phe-NH(2)			C28H45N11O7	CC(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N	ZZDPZTUZAQIFQZ-TUFLPTIASA-N	No	-3.5	647.35	0
24433288	CHEMBL575416			C13H9F2N3O	C1=CC(=C(C=C1C=NNC(=O)C2=CC=NC=C2)F)F	ZBOSBASICJRBTB-CAOOACKPSA-N	No	2	261.071	0
24285087	n-(2-hydroxybenzoyl) tyramine			C15H15NO3	C1=CC=C(C(=C1)C(=O)NCCC2=CC=C(C=C2)O)O	VTLOQFRBRRZEIC-UHFFFAOYSA-N	No	2.9	257.105	0
24180949	PHENYLACETIC ACID, SODIUM SALT			C8H8NaO2+	C1=CC=C(C=C1)CC(=O)O.[Na+]	HZOREEUASZHZBI-UHFFFAOYSA-N	Yes	NA	159.042	1
24181110	SACCHARIN SODIUM			C7H5NNaO3S	C1=CC=C2C(=C1)C(=O)NS2(=O)=O.[Na]	IDIPRSBHIGCTDN-UHFFFAOYSA-N	Yes	NA	205.989	0
24181126	Fluorescite			C20H12NaO5+	C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O.[Na+]	BVBBXLSCRWJFHQ-UHFFFAOYSA-N	Yes	NA	355.058	1
24181458	Buccalsone			C25H34NaO8+	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O.[Na+]	HHZQLQREDATOBM-CODXZCKSSA-N	Yes	NA	485.215	1
24181585	ROSE BENGAL			C20H4Cl4I4KO5+	C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O.[K+]	HEKUWZHTTIADFX-UHFFFAOYSA-N	Yes	NA	1012.46	1
24182914	Depressin			C12H30ClN2+	C[N+](C)(C)CCCCCC[N+](C)(C)C.[Cl-]	PDHQYSISHJHEKV-UHFFFAOYSA-M	Yes	NA	237.21	1
24180873	Bromoeosine			C20H8Br4NaO5+	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)O.[Na+]	YQGOJNYOYNNSMM-UHFFFAOYSA-N	Yes	NA	670.696	1
24190663	Thallium malonate			C3H4O4Tl	C(C(=O)O)C(=O)O.[Tl]	ZBAQJJVJVLECPD-UHFFFAOYSA-N	Yes	NA	308.985	0
24014401	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-HLBYDYOGSA-N	No	0.3	645.315	0
24211992	Puerarin			C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	HKEAFJYKMMKDOR-SZJGZVCKSA-N	No	0	416.111	0
24202429	Benzoylstaurosporine			C35H30N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC	BMGQWWVMWDBQGC-PZFYLCKJSA-N	No	4.8	570.227	0
24193324	Myorelaxin			C14H30BrN2O4+	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Br-]	RUINIQRLYQSNJQ-UHFFFAOYSA-M	Yes	NA	369.139	1
24211991	Ononin			C22H22O9	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O	MGJLSBDCWOSMHL-UXICCRDHSA-N	No	1	430.126	0
24182261	Gallium citrate			C6H8GaO7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Ga]	WTCJDYDZHHFTEW-UHFFFAOYSA-N	Yes	NA	260.953	0
24199313	AURANOFIN			C20H34AuO9PS	CCP(CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+]	AUJRCFUBUPVWSZ-UHFFFAOYSA-M	Yes	NA	678.133	0
24186388	Diquat bromide			C12H12BrN2+	C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[Br-]	JXEXEPZXXFNEHA-UHFFFAOYSA-M	Yes	NA	263.018	1
24181457	Solu-Decortin			C25H32NaO8+	CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C)O.[Na+]	FKKAEMQFOIDZNY-CODXZCKSSA-N	Yes	NA	483.199	1
24123450	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-QJNJASIYSA-N	No	2	280.167	0
24200157	NSC-361456 free			C4H4N4NaO	C1=CN=C(C=N1)NN=O.[Na]	XTOCSIBVQAGWAN-UHFFFAOYSA-N	Yes	NA	147.028	0
24202898	CHEMBL3805944			C27H44N2O4S	CCN(CC)CCOCCC1CCC2C1(CCC3C2C(CC4=C3C=CC(=C4)OS(=O)(=O)N)C)C	ASNNHMZDKNSENI-FYUXVVBBSA-N	No	5.8	492.302	0
24212135	aloin			C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-NEEVGJNRSA-N	No	-0.1	418.126	0
24197838	Carubicin hydrochloride			C26H28ClNO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(=O)C)O)N)O.Cl	WYVYEIZFAUXWKW-TTYSTUCBSA-N	Yes	NA	549.14	0
24181146	Ferisan			C10H14FeN2NaO8+4	C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Fe+5]	UWSAIOMORQUEHN-UHFFFAOYSA-L	Yes	NA	369	4
24196291	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-PZFDIWMTSA-N	No	2	560.273	0
24200453	Nedaplatin			C2H8N2O3Pt	C(C(=O)O)O.[NH2-].[NH2-].[Pt+2]	KLNFSAOEKUDMFA-UHFFFAOYSA-N	Yes	NA	303.018	0
24211951	Eriocitrin			C27H32O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	OMQADRGFMLGFJF-AVTYVREMSA-N	No	-1.4	596.174	0
24202037	Lobaplatine			C9H18N2O3Pt+2	CC(C(=O)[O-])[O-].C1CC(C1CN)CN.[Pt+4]	XSMVECZRZBFTIZ-UHFFFAOYSA-M	Yes	NA	397.097	2
24190394	Bilopac			C15H18I3NNaO3+	CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I.[Na+]	KTVKGXZZBQCBGD-UHFFFAOYSA-N	Yes	NA	663.832	1
24182517	316-07-4			C17H20Cl2N2OS	CN(C)CCCN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl.Cl	VWLMLCOTJLYYST-UHFFFAOYSA-N	Yes	NA	370.067	0
24202578	Lutetium texaphyrin			C52H72LuN5O14	CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)[O-].CC(=O)[O-].[Lu+3]	ZCISRIHHEXSWIR-UHFFFAOYSA-L	Yes	NA	1165.448	0
24003426	15-ketocholestane			C27H46O2	CC(C)CCCC(C)C1CC(=O)C2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	BHOGPBCKBGSAIM-HBOTYGMJSA-N	No	7.7	402.35	0
24207208	ISOQUINOLINE HYDROIODIDE			C9H8IN	C1=CC=C2C=NC=CC2=C1.I	GHESMRYCQSFSSF-UHFFFAOYSA-N	Yes	NA	256.97	0
24042201	DPMA			C27H31N5O6	CC1=CC=CC=C1C(CNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)C5=CC(=CC(=C5)OC)OC	BUHVIAUBTBOHAG-AEQXGIBSSA-N	No	3.3	521.227	0
24208748	Methyl jasmonate			C13H20O3	CCC=CCC1C(CCC1=O)CC(=O)OC	GEWDNTWNSAZUDX-JXWYNLIVSA-N	No	1.9	224.141	0
24180682	Prajmalium			C23H33N2O2+	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O	UAUHEPXILIZYCU-FKWBDHECSA-N	No	2.7	369.254	1
24211956	Neoeriocitrin			C27H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	OBKKEZLIABHSGY-CKOCVGQBSA-N	No	-0.9	596.174	0
24201364	CHLOROPHYLL B			C55H72MgN4O6+2	CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=[NH+]C(=CC(=C1C=O)[N-]2)C(=C6C)C=C)[N-]5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=[NH+]3)C(=O)OC)C.[Mg+2]	NSMUHPMZFPKNMZ-NHWRSDPDSA-O	Yes	NA	908.53	2
24094149	Pechueloic Acid			C15H20O3	CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O	ZFHSKBJBODQVBX-AXTRIDKLSA-N	No	2.4	248.141	0
24203254	124168-73-6			C23H34N6O6	CC(C)CC(C(=O)NC(C)C(=O)NO)NC(=O)C1CCCN1C(=O)CNC(=O)C2=CC=C(C=C2)N	WWHUHFFMOPIVKB-CFNGDTMJSA-N	No	0.2	490.254	0
24183447	14052-68-7			C20H20N2NaO8S+	C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CCC(=O)O.[Na+]	ZNZHHVLKUHDNQJ-UHFFFAOYSA-N	Yes	NA	471.084	1
24211958	Poncirin			C28H34O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	NLAWPKPYBMEWIR-PJEJZRPCSA-N	No	-0.2	594.195	0
24180126	SRT2183			C27H24N4O2S	C1CN(CC1O)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=CC6=CC=CC=C6C=C5	MUFSINOSQBMSLE-JOCHJYFZSA-N	No	5	468.162	0
24883735	AC1L97IB			C24H40O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	BHQCQFFYRZLCQQ-LBQHQRRMSA-N	No	3.6	408.288	0
24847680	C17H14O4			C17H14O4	CC1=C(C2=C(C=C1)C(=O)C3=C(C=CC=C3O2)CC(=O)O)C	TVCRZAXYPQDWCZ-UHFFFAOYSA-N	No	3.2	282.089	0
24737629	GSK-1521498			C24H20F2N4	C1C(CC2=CC=CC=C21)NCC3=C(C=C(C=C3F)C4=CC(=CC=C4)C5=NC=NN5)F	WIEDUMBCZQRGSY-UHFFFAOYSA-N	No	4.9	402.166	0
24847920	SCHEMBL596695			C17H39NO4P+	CCCCCCCCCCCCC(C[N+](C)(C)C)OP(=O)(O)O	JIEKULUKSDKCJM-UHFFFAOYSA-O	No	4.7	352.262	1
24861112	SCHEMBL3066364			C24H16Cl2O7	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC=CC(C5(C(=O)O3)Cl)Cl	OUBQMQIYWCSEJN-UHFFFAOYSA-N	No	3.8	486.027	0
24868342	CHEMBL1434915			C11H11ClN4O2	CN1C=C(N=C1NC(=O)NC2=CC(=CC=C2)Cl)O	XSGFZVPHOUBKKN-UHFFFAOYSA-N	No	1.5	266.057	0
24862942	NA			C10H9N3O3	CC1=CN2C(=NC(=C(C2=O)[N+](=O)[O-])C)C=C1	FIQMHMWSADHSNV-UHFFFAOYSA-N	No	0.5	219.064	0
24892822	S-23			C18H13ClF4N2O3	CC(COC1=CC(=C(C=C1)Cl)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	SSFVOEAXHZGTRJ-KRWDZBQOSA-N	No	3.7	416.055	0
24816235	SCHEMBL992064			C27H46O2	CC1C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)O)C)C)CCC(C)C	IXJHLLFJBGNPEW-ARWPGJGLSA-N	No	7.5	402.35	0
24742039	CHEMBL252766			C16H17N3S	CN(C)C1=CC=C(C=C1)C2=CN3C=C(C=CC3=N2)SC	WOYCDVDURLTMAW-UHFFFAOYSA-N	No	4.1	283.114	0
24901756	NA			C23H28N2O3S	CCOC(=O)C1=CC=C(C=C1)NN(C=O)C2=CC3=C(C=C2)SC(CC3(C)C)(C)C	DRRVORJKLCTZAO-UHFFFAOYSA-N	No	5.8	412.182	0
24901763	NA			C20H23N3O2S2	CC1(CC(SC2=C1C=C(C=C2)N(C=S)NC3=CC=C(C=C3)[N+](=O)[O-])(C)C)C	ICGDLNMKCKGSFM-UHFFFAOYSA-N	No	6	401.123	0
24901736	NA			C19H26Cl2N4O2	CC1=CC(=C(C=C1)C=C(C)C(=O)N=C(N)N)C=C(C)C(=O)N=C(C)C.Cl.Cl	XMFKJHIVNBNILF-NJUUEJHISA-N	Yes	NA	412.143	0
24832075	mezerein			C38H38O10	CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8	DLEDLHFNQDHEOJ-UDTOXTEMSA-N	No	3.8	654.246	0
24846696	LS-151309			C10H7Cl2NO2S	CC1C(=O)N(C(=O)S1)C2=CC(=CC(=C2)Cl)Cl	MQMGVENMQLPISD-UHFFFAOYSA-N	No	3.5	274.957	0
24721493	Luteolin-5-glucuronide			C21H18O12	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	FPKBUYIIWUFWOS-DAZJWRSOSA-N	No	0.2	462.08	0
24772896	SCHEMBL4747756			C17H17FN2O	CCN1CCC2=CC(=NC(=C2C1=O)C3=CC=C(C=C3)F)C	RHUGZMNGAJDGBN-UHFFFAOYSA-N	No	2.9	284.132	0
24835080	4-Carboxyterbutol			C17H25NO4	CC(C)(C)C1=CC(=CC(=C1OC(=O)NC)C(C)(C)C)C(=O)O	OFDYGPBKEFJZAN-UHFFFAOYSA-N	No	4.4	307.178	0
24848889	LS-192927			C30H50N6O8	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C1=CC=CO1	YIYFVUFQXUZLJK-KKYXJMJZSA-N	No	0.3	622.369	0
24896136	218600-44-3			C31H41NO4	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)O)C	TXGZJQLMVSIZEI-YASXASFSSA-N	No	6.4	491.304	0
24802219	H-8505			C10H11NO2	C1=CC2=C(C=C1O)NC=C2CCO	KCNFVDIFIIPTRM-UHFFFAOYSA-N	No	1.7	177.079	0
24883422	ent-Kaurenol			C20H32O	CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)CO	TUJQVRFWMWRMIO-GNVSMLMZSA-N	No	5.5	288.245	0
24833899	SCHEMBL18004204			C16H25N3OS	CCCCCCSC1=NC=CN=C1OC2CN3CCC2C3	CBUABSHDAKLYKZ-KGLIPLIRSA-N	No	3.5	307.172	0
24986635	PF-4191834			C22H23N3O2S	CN1C(=CC=N1)C2=CC=C(C=C2)SC3=CC=CC(=C3)C4(CCOCC4)C(=O)N	DVNQWYLVSNPCJZ-UHFFFAOYSA-N	No	3	393.151	0
24906273	AS-605240			C12H7N3O2S	C1=CC2=NC=CN=C2C=C1C=C3C(=O)NC(=O)S3	SQWZFLMPDUSYGV-UHFFFAOYSA-N	No	1.5	257.026	0
24983854	SCHEMBL3824214			C5H8N2O4S	C(C(C(=O)O)NC(=O)CN=O)S	LGJWUGUQVTXIPN-VKHMYHEASA-N	No	-1	192.02	0
24721361	SCHEMBL7641605			C27H30O14	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O	VWEWSCDQMVNOJP-DTICSNQNSA-N	No	-1.1	578.164	0
24868282	CHEMBL1995256			C9H8N2O2	C1=CC=C(C=C1)C2=C(N=C(O2)N)O	HDOVLPFABNJQJO-UHFFFAOYSA-N	No	1.6	176.059	0
24841802	SCHEMBL118959			C8H12NO5PS2	COP(=S)(OC)OC1=CC(=CC=C1)S(=O)(=O)N	IWKIBBBNFQTHGD-UHFFFAOYSA-N	No	1.5	296.989	0
24815046	SCHEMBL4781711			C22H20Cl3N3O	CC1=C(N(N=C1C(=O)N2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl	TYLNNGQKGWQTPO-UHFFFAOYSA-N	No	6.4	447.067	0
24825775	E-55888			C16H23N3	CC1=C(C(=NN1C)C)C2=CC(=CC=C2)CCN(C)C	MFUWRMRKXKCSPL-UHFFFAOYSA-N	No	3	257.189	0
24771824	PF-04457845			C23H20F3N5O2	C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4	BATCTBJIJJEPHM-UHFFFAOYSA-N	No	3.3	455.157	0
24829108	SCHEMBL463473			C21H31N5O8	C1CN(CCN(CCN1CC(CC2=CC=C(C=C2)[N+](=O)[O-])NCC(=O)O)CC(=O)O)CC(=O)O	JYJZZHRVSXWCFL-UHFFFAOYSA-N	No	-6.5	481.217	0
24779361	PC O-34:0			C42H86NO7P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC	ZKTXOJMFIAILJG-VQJSHJPSSA-N	No	14.9	747.614	0
24721112	SCHEMBL676018			C23H25O12+	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O	PXUQTDZNOHRWLI-UECYUVSSSA-O	No	NA	493.135	1
24792966	MLS001101339			C22H25N5O	CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=NC=CN=C4	WOQICWUQTXWZGR-UHFFFAOYSA-N	No	3.3	375.206	0
24800253	SCHEMBL177564			C8H9NO2	C1=CC(=CC=C1COC=O)N	TVNGKOVQOOLDRR-UHFFFAOYSA-N	No	0.9	151.063	0
24848394	SCHEMBL117721			C8H12N4O4	C1C(C(OC1N2C=NC(=NC2=O)N)CO)O	XAUDJQYHKZQPEU-YSLANXFLSA-N	No	-1.2	228.086	0
24833939	CHEMBL139316			C13H21N3S2	CCCCSC1=NSN=C1C2CN3CCCC2C3	CZKNQABKYRAKQE-VUWPPUDQSA-N	No	3.1	283.118	0
24868286	NCGC00167575-01			C10H7Cl2N3O	C1C2=C(C=CC(=C2Cl)Cl)NC3=NC(=CN31)O	CUCMIJQKFCWAPD-UHFFFAOYSA-N	No	2.8	254.997	0
24859750	AKOS005271958			C18H19ClN2O	CCCCN1C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)Cl	AVVBLEBQSMMEGC-UHFFFAOYSA-N	No	4.6	314.119	0
24764491	DWK-1339			C20H22O4	COCCCC1=CC2=C(C=C1)OC(=C2)C3=CC(=C(C=C3)OC)OC	CUEPJIGXQLIOIK-UHFFFAOYSA-N	No	4.4	326.152	0
24812126	1008119-83-2			C23H26N4O6S2	COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=C(S2)CN3CCCCC3)C4=CC(=CC=C4)[N+](=O)[O-])OC	AOZLMMDVJOGGEQ-UHFFFAOYSA-N	No	4	518.129	0
24883466	cyclosporine			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-VJRYSDSKSA-N	No	7.5	1201.841	0
24892734	cyanocobalamin	"C02823;D00166"		C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-UVKKECPRSA-L	Yes	NA	1354.567	0
24762165	S-adenosyl-L-methionine			C15H23N6O5S+	C[S+](CCC(C(=O)[O-])[NH3+])CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	MEFKEPWMEQBLKI-AIRLBKTGSA-O	No	-2.8	399.145	1
24761485	(8xi,9xi,10xi,13xi,14xi)-17-hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate			C23H30O6	CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O	ITRJWOMZKQRYTA-JIQBUDPMSA-N	No	2.1	402.204	0
24868263	prostacyclin			C20H31O5-	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)[O-])O2)O)O	KAQKFAOMNZTLHT-OZUDYXHBSA-M	No	3.6	351.217	-1
24892771	Hydroxycobalamin	C08230		C62H90CoN13O15P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]	DQOCFCZRZOAIBN-UVKKECPRSA-L	Yes	NA	1346.575	0
24883467	Plavix			C16H18ClNO6S2	[H+].COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.OS(=O)(=O)[O-]	FDEODCTUSIWGLK-RSAXXLAASA-N	Yes	NA	419.026	0
24906323	Sodium (S)-4-carboxy-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)butanoate			C20H21N8NaO5	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)[O-].[Na+]	BKBBTCORRZMASO-ZOWNYOTGSA-M	Yes	NA	476.153	0
24791027	paclitaxel			C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-WLUSQHPBSA-N	No	2.5	853.331	0
24802025	D-Cellobiose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-OMNYSSFVSA-N	No	-4.7	342.116	0
24867529	Quinidine sulfate			C40H50N4O8S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O	RONWGALEIBILOG-UMFZPAAKSA-N	Yes	NA	746.335	0
24802493	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-UJZHBPLDSA-N	Yes	NA	602.2	0
24721101	UNII-7359P0A2QF			C25H32N2O9	COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O.C(C(C(=O)O)O)(C(=O)O)O	HMEXTTWSBUBIOL-URXSSEHMSA-N	Yes	NA	504.211	0
24883429	Desferal			C26H52N6O11S	[H+].CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.CS(=O)(=O)[O-]	IDDIJAWJANBQLJ-UHFFFAOYSA-N	Yes	NA	656.341	0
24838350	Multihance			C36H62GdN5O21	[H+].[H+].CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	OCDAWJYGVOLXGZ-VPVMAENOSA-K	Yes	NA	1058.318	0
24721401	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-JUVTZQQOSA-N	No	-0.4	540.184	0
24721032	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-IYNZIZMXSA-N	Yes	NA	861.378	0
24867842	CEFTRIAXONE SODIUM			C18H16N8O7S3-2	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	VAAUVRVFOQPIGI-DAMLXXHOSA-L	No	0.3	552.03	-2
24883424	Ranitidine HCL			C13H23ClN4O3S	[H+].CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.[Cl-]	GGWBHVILAJZWKJ-KJEVSKRMSA-N	Yes	NA	350.118	0
24906289	FLUVASTATIN SODIUM			C24H25FNNaO4	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]	ZGGHKIMDNBDHJB-UHFFFAOYSA-M	Yes	NA	433.167	0
24720975	Carbenoxolone disodium salt			C34H48Na2O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)[O-])C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)[O-])C)C)C)C.[Na+].[Na+]	BQENDLAVTKRQMS-FDPMUVMVSA-L	Yes	NA	614.32	0
24978555	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-ICOFXKMRSA-N	No	2.7	507.262	0
24978553	Framycetin sulfate			C23H52N6O25S3	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	KWBUARAINLGYMG-JGMIRXPNSA-N	Yes	NA	908.214	0
24906321	Amodiaquine hydrochloride			C20H28Cl3N3O3	[H+].[H+].CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.O.O.[Cl-].[Cl-]	YVNAYSHNIILOJS-UHFFFAOYSA-N	Yes	NA	463.12	0
24820205	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-VSRFEYQWSA-N	Yes	NA	861.378	0
24870920	20350-15-6			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-LOMKKTOKSA-N	No	2	280.167	0
24883462	Nivaquine			C18H28ClN3O4S	[H+].[H+].CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.[O-]S(=O)(=O)[O-]	OJPWHUOVKVKBQB-UHFFFAOYSA-N	Yes	NA	417.149	0
24840146	Butorphanol tartrate			C25H35NO8	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O.C(C(C(=O)O)O)(C(=O)O)O	GMTYREVWZXJPLF-SXWPHCFWSA-N	Yes	NA	477.236	0
24883432	Hydroxyzine hydrochloride			C21H29Cl3N2O2	[H+].[H+].C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.[Cl-].[Cl-]	ANOMHKZSQFYSBR-UHFFFAOYSA-N	Yes	NA	446.129	0
24883443	Famotidine HCl			C8H16ClN7O2S3	[H+].C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N.[Cl-]	OONJNILIBCMSNC-UHFFFAOYSA-N	Yes	NA	373.022	0
24860547	Scopolamine hydrobromide			C17H22BrNO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br	WTGQALLALWYDJH-YEGRIBSWSA-N	Yes	NA	383.073	0
24838310	Gadodiamide hydrate			C16H28GdN5O9	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3]	XPCLDSMKWNNKOM-UHFFFAOYSA-K	Yes	NA	592.113	0
24883993	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-GEBJGAAZSA-N	No	-0.4	424.137	0
24892769	methylcobalamin	C06453		C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-UVKKECPRSA-L	Yes	NA	1343.588	0
24867475	beclomethasone			C22H29ClO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C	NBMKJKDGKREAPL-PLZGPXMBSA-N	No	2.2	408.17	0
24883446	Cimetidine Hcl			C10H17ClN6S	[H+].CC1=C(N=CN1)CSCCNC(=NC)NC#N.[Cl-]	QJHCNBWLPSXHBL-UHFFFAOYSA-N	Yes	NA	288.092	0
24981346	Lupeose			C24H44O22	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O	YDBMRUQRXAFOAH-KTDNCYJLSA-N	Yes	NA	684.232	0
24870911	14930-96-2			C29H37NO5	CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	GBOGMAARMMDZGR-WIPIJLBNSA-N	No	3.4	479.267	0
24841438	sulfobromophthalein sodium			C20H10Br4Na2O10S2	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O.[Na].[Na]	JCQQYCBIUZSTMD-UHFFFAOYSA-N	Yes	NA	839.62	0
24944097	Avibactam sodium			C7H10N3NaO6S	C1CC(N2CC1N(C2=O)OS(=O)(=O)[O-])C(=O)N.[Na+]	RTCIKUMODPANKX-JBUOLDKXSA-M	Yes	NA	287.019	0
24840667	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-YRYSSRCWSA-N	No	-0.2	925.503	0
24720993	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-BTUAQNSKSA-N	No	1.3	784.461	0
24867522	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-SHBYWDFQSA-N	Yes	NA	602.2	0
24721429	Dauricine			C38H44N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC	AQASRZOCERRGBL-AJQTZOPKSA-N	No	6.7	624.32	0
24848788	DMPS			C3H10NaO4S3	C(C(CS(=O)(=O)O)S)S.O.[Na]	XIIDTTVOHTUJMS-UHFFFAOYSA-N	Yes	NA	228.964	0
24870925	17-AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-BGGMETADSA-N	No	2.6	585.305	0
24867460	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-DZSVZFANSA-N	No	2.5	430.236	0
24866733	Nebivolol hydrochloride			C22H26ClF2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl	JWEXHQAEWHKGCW-VCVZPGOSSA-N	Yes	NA	441.152	0
24721103	Sisomicin sulfate			C19H39N5O11S	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O	JVTNJDPXUPRGIE-NRNUXFDISA-N	Yes	NA	545.237	0
24883444	Chromium picolinate			C18H15CrN3O6	C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.[Cr]	GJYSUGXFENSLOO-UHFFFAOYSA-N	Yes	NA	421.037	0
24892716	Cobamamide	C00194		C72H100CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	OAJLVMGLJZXSGX-QRVZQHAISA-L	Yes	NA	1578.658	0
24721673	UNII-4RKY41TBTF			C50H44O20	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O.COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	GEVRRJXIMHSJOD-FBSDZBGHSA-N	Yes	NA	964.243	0
24742076	Ins(1,3,4,5)P4			C6H8O18P4-8	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O	CIPFCGZLFXVXBG-FTSGZOCFSA-F	No	-8.7	491.866	-8
24870922	(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-Hydroxy-16-[(1S,2R,3S)-2-hydroxy-1-methyl-3-[(2R,4R,5S,6R)-tetrahydro-2,4-dihydroxy-5-methyl-6-(1-methylethyl)-2H-pyran-2-yl]butyl]-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-ROZMNZCYSA-N	No	6	622.408	0
24970412	Tafamidis meglumine	D09674		C21H24Cl2N2O8	CNCC(C(C(C(CO)O)O)O)O.C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl	DQJDBUPLRMRBAB-WZTVWXICSA-N	Yes	NA	502.091	0
24833843	TUFTSIN			C21H40N8O6	CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N)O	IESDGNYHXIOKRW-LEOABGAYSA-N	No	-7	500.307	0
24720996	ZOLPIDEM TARTRATE			C23H27N3O7	CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.C(C(C(=O)O)O)(C(=O)O)O	NYVVVBWEVRSKIU-WUUYCOTASA-N	Yes	NA	457.185	0
24864132	Oxymatrine			C15H24N2O2	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]	XVPBINOPNYFXID-JARXUMMXSA-N	No	1	264.184	0
24812731	flavin mononucleotide			C17H20N4O9P-	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)[O-])O)O)O	FVTCRASFADXXNN-SCRDCRAPSA-M	No	-2.6	455.097	-1
24867231	Flavopiridol			C21H20ClNO5	CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O	BIIVYFLTOXDAOV-RGUGMKFQSA-N	No	3.3	401.103	0
24779773	UNII-GC7THT248G			C18H27FN4O7S	CC1(CCN(CC1)S(=O)(=O)C)NCC(=O)N2CC(CC2C#N)F.C(=CC(=O)O)C(=O)O	YZYBLEWOKAXTOL-QPPPMHOJSA-N	Yes	NA	462.158	0
24870960	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-BMBHCMFXSA-N	No	2	560.273	0
24848920	Vildagliptin			C17H25N3O2	C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N	SYOKIDBDQMKNDQ-JULPFRMLSA-N	No	0.9	303.195	0
24971464	methylcobalamin			C63H91CoN13O14P-	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+2]	QXOMMGINPOYKPR-WZHZPDAFSA-L	Yes	NA	1343.588	-1
24840537	Enoxacin Sesquihydrate			C30H40F2N8O9	CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O.CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O.O.O.O	DKNNITGJCMPHKE-UHFFFAOYSA-N	Yes	NA	694.289	0
24834059	Methohexital sodium			C14H17N2NaO3	CCC#CC(C)C1(C(=O)[N-]C(=O)N(C1=O)C)CC=C.[Na+]	KDXZREBVGAGZHS-UHFFFAOYSA-M	Yes	NA	284.114	0
24892840	Cloprostenol sodium	D02727		C22H28ClNaO6	C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O.[Na+]	IFEJLMHZNQJGQU-CAXRJTGMSA-M	Yes	NA	446.147	0
24761137	MLS001164298			C18H26INO3	C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[I-]	CVWRJQHABQDGRP-NHKWWXMUSA-M	Yes	NA	431.096	0
24794349	D-Ribose 5-phosphate			C5H9O8P-2	C(C1C(C(C(O1)O)O)O)OP(=O)([O-])[O-]	KTVPXOYAKDPRHY-SOOFDHNKSA-L	No	-3.8	228.004	-2
24892846	ORNIPRESSIN	D07227		C45H63N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN)C(=O)NCC(=O)N	MUNMIGOEDGHVLE-MTUUWTMYSA-N	No	-4.2	1041.416	0
24892843	Incadronate	D07123		C8H19NNa2O7P2	C1CCCC(CC1)NC(P(=O)(O)[O-])P(=O)(O)[O-].O.[Na+].[Na+]	ZZFKAZHZSSJSSE-UHFFFAOYSA-L	Yes	NA	349.043	0
24847865	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-ZHVJIJPXSA-N	No	4.2	811.473	0
24848689	U82209E			C20H36N2O3S	CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	ALOBUEHUHMBRLE-FQEVSTJZSA-N	No	4	384.245	0
24916955	6-Epicastanospermine			C8H16NO4+	C1C[NH+]2CC(C(C(C2C1O)O)O)O	JDVVGAQPNNXQDW-TVNFTVLESA-O	No	-2.2	190.108	1
24832676	Aconitin			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-NPVHKAFCSA-N	No	0.3	645.315	0
24801924	B-0450			C26H22N2Na2O6S2	CS(=O)(=O)[O-].CS(=O)(=O)[O-].C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.[Na+].[Na+]	MBZXAVMLVZKQQP-UHFFFAOYSA-L	Yes	NA	568.071	0
24776146	cefsulodin			C22H19N4O8S2-	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N	SYLKGLMBLAAGSC-QLVMHMETSA-M	No	0.1	531.064	-1
24906274	pd150606			C9H7IO2S	C1=CC(=CC=C1C=C(C(=O)O)S)I	DJCVSFWGKYHMKH-UHFFFAOYSA-N	No	2.9	305.921	0
24779655	1-Hydroxyvitamin D5			C29H48O2	CCC(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C(C)C	NWFOBODUYTUMNC-SAHLGKDNSA-N	No	7.6	428.365	0
24801909	amygdalin			C20H27NO11	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUCIJNAGGSZNQT-ZPVJLWCPSA-N	No	-2.7	457.158	0
24871329	Strontium ranelate			C12H20N2O15SSr2	C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Sr+2].[Sr+2]	BHMMKFQLHGVSRL-UHFFFAOYSA-J	Yes	NA	639.87	0
24997615	canagliflozin hemihydrate	D09592		C48H52F2O11S2	CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O	VHOFTEAWFCUTOS-TUGBYPPCSA-N	Yes	NA	906.292	0
24820762	PCI-0120			C52H76GdN5O15-	CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)O.CC(=O)O.O.[Gd]	QLKGOHBZQOBBPL-UHFFFAOYSA-N	Yes	NA	1168.458	-1
24867845	DIHYDROOUABAIN			C29H46O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O	ZTFGOPUOTATSAL-PAYGLNIRSA-N	No	-1.2	586.299	0
24721410	Cephalotaxine			C18H21NO4	COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1O)OCO5	YMNCVRSYJBNGLD-UQJFVLDMSA-N	No	0.2	315.147	0
24978524	FERROUS GLUCONATE			C12H24FeO14	C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O.[Fe]	QDUZQOIJXPPTLY-IYEMJOQQSA-N	Yes	NA	448.052	0
24721412	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-GUOWNYGASA-N	No	-1.2	804.378	0
24867525	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-WGRPVRQQSA-N	Yes	NA	713.264	0
24883436	Adipex-P			C10H16ClN	CC(C)(CC1=CC=CC=C1)[NH3+].[Cl-]	NCAIGTHBQTXTLR-UHFFFAOYSA-N	Yes	NA	185.097	0
24840386	Idarubicinol			C26H29NO9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(C)O)O)N)O	KMIBSUUWQWSRQV-LIWFTHACSA-N	No	1.8	499.184	0
24847760	Quadazocine			C25H37NO2	CC12CCN(C(C1(C)CCC(=O)CCC3CCCC3)CC4=C2C=C(C=C4)O)C	LOYWOYCPSWPKFH-DSNGMDLFSA-N	No	5.6	383.282	0
24906257	U-18666A			C25H42ClNO2	CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C.Cl	GZFYZYBWLCYBMI-UHFFFAOYSA-N	Yes	NA	423.29	0
24757345	Sp-8-Br-cAMPS			C10H10BrN5NaO5PS	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=S)(O1)[O-].[Na+]	SKJLJCVVXRNYGJ-QKAIHBBZSA-M	Yes	NA	444.922	0
24955007	AZD-4818			C27H32Cl2N2O7	CC(C)(C(=O)O)OC1=C(C=C(C(=C1)OCC(CN2CCC3(CC2)CC4=C(O3)C=CC(=C4)Cl)O)C(=O)NC)Cl	HVTUHSABWJPWNK-SFHVURJKSA-N	No	1.8	566.159	0
24812732	Bedaquiline fumarate	D09873		C36H35BrN2O6	CN(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O.C(=CC(=O)O)C(=O)O	ZLVSPMRFRHMMOY-WWCCMVHESA-N	Yes	NA	670.168	0
24906271	Proteasome Inhibitor I			C32H50N4O8	CCC(C)C(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C=O)NC(=O)OCC1=CC=CC=C1	TYFTWYMXUWCOOB-UHFFFAOYSA-N	No	4.1	618.363	0
24905398	UNII-7393JFE67B			C12H18ClN3O2	C1CC(N(C1)C(=O)C2C3CC(N2)C(C3)O)C#N.Cl	HBURXUXZLKNVTI-QSWPLQKNSA-N	Yes	NA	271.109	0
24830528	CHEMBL3126367			C21H22N2O4	CC1=CC2=C(N1CC3=CC(=C(C=C3)O)C(C)C)C=CC=C2NC(=O)C(=O)O	NUVOUOHXOKZTQW-UHFFFAOYSA-N	No	3.9	366.158	0
24978527	Aeol 10150			C48H56Cl4MnN12	CCN1C=C[N+](=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=[N+](C=CN7CC)CC)C8=[N+](C=CN8CC)CC)C=C4)C9=[N+](C=CN9CC)CC)[N-]3)CC.[Cl-].[Cl-].[Cl-].[Cl-].[Mn+2]	WFLACWNXPGXTDK-UHFFFAOYSA-J	Yes	NA	997.286	0
24883460	Cardioxane			C11H17ClN4O4	[H+].CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2.[Cl-]	BIFMNMPSIYHKDN-FJXQXJEOSA-N	Yes	NA	304.094	0
24750357	4p-PDOT			C19H21NO	CCC(=O)NC1CC(C2=CC=CC=C2C1)C3=CC=CC=C3	RCYLUNPFECYGDW-AEFFLSMTSA-N	No	3.9	279.162	0
24868320	Valnemulin			C31H52N2O5S	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C	LLYYNOVSVPBRGV-BILPJLMMSA-N	No	5.3	564.36	0
24778933	PC(18:1(9Z)/16:0)		HMDB0008100	C42H82NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	RRVPPYNAZJRZFR-VYOBOKEXSA-N	No	13.6	759.578	0
24802436	n-Octyl-beta-D-glucopyranoside			C14H28O6	CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O	HEGSGKPQLMEBJL-QNOVJUQQSA-N	No	1.4	292.189	0
24721205	Asiaticoside			C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-HJCNVAKJSA-N	No	0.1	958.514	0
24799587	2-(dimethylamino)ethanol hydrochloride			C4H12ClNO	C[NH+](C)CCO.[Cl-]	YJHSJERLYWNLQL-UHFFFAOYSA-N	Yes	NA	125.061	0
24978504	Mocetinostat dihydrobromide	D09357		C23H22Br2N6O	C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4.Br.Br	ACPWZKZFDFBALX-UHFFFAOYSA-N	Yes	NA	558.02	0
24721085	Oxysophocarpine			C15H22N2O2	C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-]	QMGGMESMCJCABO-JARXUMMXSA-N	No	1.2	262.168	0
24963749	UNII-XKW9MYF94Y			C22H22N4O2	CC(C)OC(=O)NC1CC2=C(C1)N(C3=C2C=C(C=C3)C#N)CC4=CC=CC=N4	IHIWYQYVBNODSV-KRWDZBQOSA-N	No	3.2	374.174	0
24867490	DIHYDROOUABAIN			C29H46O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O	ZTFGOPUOTATSAL-LZGKLYRASA-N	No	-1.2	586.299	0
24825675	Madecassoside			C48H78O20	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	BNMGUJRJUUDLHW-HCZMHFOYSA-N	No	-1.2	974.509	0
24892723	Aquacobalamin	C00992		C62H91CoN13O15P+	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]	DQOCFCZRZOAIBN-UVKKECPRSA-M	Yes	NA	1347.583	1
24872335	SCHEMBL3008740			C24H26F6N2O2	CC(C)(C(C1=CC=CC=C1)NC(=O)C2=C(C=C(C=C2OC)C(F)(F)F)C(F)(F)F)N3CCCC3	NGWVYOWTXSIDQF-UHFFFAOYSA-N	No	5.6	488.19	0
24779696	CHEMBL237055			C23H28O7	CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2=C1)C)C4=COC=C4)C)C(=O)OC	LGPPYXADNWRSLF-MPQCOTKXSA-N	No	2.8	416.184	0
24728702	Catalpol			C15H22O10	C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O	LHDWRKICQLTVDL-DVFXRUFWSA-N	No	-3.2	362.121	0
24776083	JNJ-26489112			C9H11ClN2O4S	C1C(OC2=C(O1)C=C(C=C2)Cl)CNS(=O)(=O)N	KXSAIQPPGSSNKX-SSDOTTSWSA-N	No	0.8	278.013	0
24721455	Cimicifugoside			C37H54O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	XUJMHSCMPCZWOV-JWPQWXKTSA-N	No	2.6	674.367	0
24768876	GSK 189254			C21H26ClN3O2	CNC(=O)C1=CN=C(C=C1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2.Cl	GRQVZNMSXFEEHD-UHFFFAOYSA-N	Yes	NA	387.171	0
24783652	Hydrochlorothiazide mixture with Losartan			C29H30Cl2KN9O5S2	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=N[N-]4)CO)Cl.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl.[K+]	XRKMYXDEMOEFBN-UHFFFAOYSA-N	Yes	NA	757.083	0
24839546	MDL 73147EF			C20H24N2O6S	CS(=O)(=O)O.C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54	PSGRLCOSIXJUAL-UMBGRREESA-N	Yes	NA	420.136	0
24892848	UNII-947TXZ810I	D07272		C39H45N2O6+	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC	GMAJRXOYQVZSRJ-IOWSJCHKSA-N	No	6.7	637.328	1
24868306	261619-50-5			C16H16NO6P	C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)CC(C(=O)O)NCP(=O)(O)O	CRUVAUSVWLATAE-UHFFFAOYSA-N	No	-0.9	349.072	0
24853052	SCHEMBL446784			C38H73NO6S	CCCCCCCCCCCCCCCC(=O)N(C(CSCC(CO)O)C(=O)O)C(=O)CCCCCCCCCCCCCCC	AKIIJJAKZRNOLW-HTIIIDOHSA-N	No	13.1	671.516	0
24832662	Benzoylhypaconine			C31H43NO9	CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC	MDFCJNFOINXVSU-ZEDVMUKVSA-N	No	0.3	573.294	0
24867465	AMIPRILOSE HYDROCHLORIDE			C14H28ClNO6	CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C.Cl	RJNRORZRFGUAKL-BPFWSQAGSA-N	Yes	NA	341.161	0
24868421	Albiflorin	C17457		C23H28O11	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	QQUHMASGPODSIW-ICECTASOSA-N	No	-1	480.163	0
24720973	Cynarin			C25H24O12	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O	YDDUMTOHNYZQPO-CZWHYVATSA-N	No	1.5	516.127	0
24867472	AB-MECA			C18H21N7O4	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC=C(C=C4)N)O)O	LDYMCRRFCMRFKB-ZUMXRPEOSA-N	No	-0.4	399.166	0
24939268	733750-99-7			C21H24FN7O5S	CC(C)C1=NOC(=N1)C2CCN(CC2)C3=C(C(=NC=N3)NC4=C(C=C(C=C4)S(=O)(=O)C)F)[N+](=O)[O-]	DGBKNTVAKIFYNU-UHFFFAOYSA-N	No	3.9	505.154	0
24971461	adenosylcobalamin			C72H100CoN18O17P-	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+2]	ZZXUAMCWBFFCJX-OUCXYWSSSA-L	Yes	NA	1578.658	-1
24997097	HJP272			C28H23NO8	CCC1=CC2=C(C=C1CN3C4=C(C=C(C=C4)O)C(=O)C(=C3C(=O)O)CC5=CC=CC(=C5)C(=O)O)OCO2	FFJSPULNDJGPKT-UHFFFAOYSA-N	No	4.6	501.142	0
24871267	Tracazolate hydrochloride			C16H25ClN4O2	CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC.Cl	TUIXDPUEMQXVHO-UHFFFAOYSA-N	Yes	NA	340.167	0
24848783	desisobutyryl-ciclesonide			C28H38O6	CC12CC(C3C(C1CC4C2(OC(O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O	OXPLANUPKBHPMS-FYSAVPLMSA-N	No	3.7	470.267	0
24832657	Benzoylmesaconine			C31H43NO10	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	PULWZCUZNRVAHT-LOCDBSKESA-N	No	-0.7	589.289	0
24893610	pimaricin			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-BFDQZDGFSA-N	No	-1.3	665.305	0
24978490	Tzt-1027			C39H67N5O6	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NCCC2=CC=CC=C2)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	DZMVCVHATYROOS-NRDHIEEJSA-N	No	5.2	701.509	0
24825674	Madecassic acid			C30H48O6	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O	PRAUVHZJPXOEIF-BUCRYOTJSA-N	No	4.4	504.345	0
24721310	Bulleyaconitine A			C35H49NO9	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6C(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC	YRECILNLFWZVRM-JNQVLWDESA-N	No	2.5	627.341	0
24867852	MRS-2179			C11H15N5O9P2-2	CNC1=NC=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)[O-])OP(=O)(O)[O-]	CCPLITQNIFLYQB-XLPZGREQSA-L	No	-3.1	423.035	-2
24958198	1038915-75-1			C19H20N4O	C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N	PCHKPVIQAHNQLW-UHFFFAOYSA-N	No	2.2	320.164	0
24720994	Eleutheroside E			C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-MDXYHMFDSA-N	No	-1.4	742.268	0
24836139	UNII-1N0J75483Y			C47H71NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(=O)CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	IBRQTOKMQLIMRF-KACBBQTFSA-N	No	-0.4	921.472	0
24802327	4-Methylumbelliferyl-alpha-D-galactopyranoside			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-XKNQCCKQSA-N	No	-0.8	338.1	0
24862414	Lithospermic acid			C27H22O12	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	UJZQBMQZMKFSRV-XPXASJQOSA-N	No	2.8	538.111	0
24884255	Chromium(III) acetylacetonate			C15H21CrO6	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Cr+3]	JWORPXLMBPOPPU-MUCWUPSWSA-K	Yes	NA	349.074	0
24721095	Gardenoside			C17H24O11	COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O	XJMPAUZQVRGFRE-ZYEJEXACSA-N	No	-2.8	404.132	0
24848107	Metformin hydrochloride mixture with sitagliptin phosphate			C20H30ClF6N10O5P	CN(C)C(=N)N=C(N)N.C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.OP(=O)(O)O.Cl	GCERFBKFVDLDKD-NRYJBHHQSA-N	Yes	NA	670.173	0
24996872	GSK1292263			C23H28N4O4S	CC(C)C1=NOC(=N1)N2CCC(CC2)COC3=CN=C(C=C3)C4=CC=C(C=C4)S(=O)(=O)C	AYJRTVVIBJSSKN-UHFFFAOYSA-N	No	4	456.183	0
24764419	Actein			C37H56O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	NEWMWGLPJQHSSQ-PMICRNDLSA-N	No	3.3	676.382	0
24802331	4-Methylumbelliferyl-alpha-D-glucopyranoside			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-OMWDCTEDSA-N	No	-0.8	338.1	0
24721272	Silydianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-OYJDPCAXSA-N	No	0.8	482.121	0
24785538	BMS-754807			C23H24FN9O	CC1(CCCN1C2=NN3C=CC=C3C(=N2)NC4=NNC(=C4)C5CC5)C(=O)NC6=CN=C(C=C6)F	LQVXSNNAFNGRAH-QHCPKHFHSA-N	No	2.9	461.209	0
24916915	(R)-5-Diphosphomevalonate			C6H10O10P2-4	CC(CCOP(=O)([O-])OP(=O)([O-])[O-])(CC(=O)[O-])O	SIGQQUBJQXSAMW-ZCFIWIBFSA-J	No	-2.8	303.975	-4
24867483	5'-(N-Cyclopropyl)carboxamidoadenosine			C13H16N6O4	C1CC1NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	MYNRELUCFAQMFC-RVBSWOSCSA-N	No	-0.5	320.123	0
24859500	BMS-644950			C24H28FN6NaO4	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)C3=NC=NN3C.[Na+]	YVEWNHIWUSICNI-VBQXHBBFSA-M	Yes	NA	506.205	0
24847981	BETAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-KUHCWHJSSA-N	No	2.8	434.21	0
24832101	Santalol, alpha- and beta-			C30H48O2	CC(=CCCC1(C2CCC(C2)C1=C)C)CO.CC(=CCCC1(C2CC3C1(C3C2)C)C)CO	MDCTURIGCBTRQI-DUVCVOTCSA-N	Yes	NA	440.365	0
24728631	Vindoline			C25H32N2O6	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-ILXCCLJFSA-N	No	1.3	456.226	0
24830686	CHEMBL3126369			C21H22N2O4	CC1=C2C(=C(C=C1)NC(=O)C(=O)O)C=CN2CC3=CC(=C(C=C3)O)C(C)C	QOWDVYZPDZEOEA-UHFFFAOYSA-N	No	3.9	366.158	0
24803511	UNII-DHJ6673AS1			C24H28FN3O4S	CC1CN(CC(N1)C)C2=CC(=C(C=C2)OC)NS(=O)(=O)C3=CC(=C(C=C3)C4=CC=C(O4)C)F	OIWVNMRPHUCLHN-IYBDPMFKSA-N	No	4	473.178	0
24802156	Gentiobiose			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-GFXIWMCJSA-N	No	-4.7	342.116	0
24721046	Taraxasterol			C30H50O	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C	XWMMEBCFHUKHEX-MRTCRTFGSA-N	No	9.1	426.386	0
24851355	UNII-638KY4573I			C8H20N2O6S4	C(CS(=O)(=O)O)C(CSSCC(CCS(=O)(=O)O)N)N	HJPXZXVKLGEMGP-YUMQZZPRSA-N	No	-6.9	368.02	0
24768261	959122-11-3			C26H24N2O4	C1CC(C(C1)C(=O)O)C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4	BOZRFEQDOFSZBV-DHIUTWEWSA-N	No	4.3	428.174	0
24772484	CHEMBL1946618			C29H30N4O2S	CN(CCO)C(=O)C1=CC=C(C=C1)C(=C2CCN(CC2)CC3=CSC=N3)C4=CC=CC5=C4N=CC=C5	ZJKUETLEJYCOBO-UHFFFAOYSA-N	No	4	498.209	0
24946462	SCHEMBL13027011			C24H29NO3	CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)CCC(=O)O)(C)C)C	JSQXJJLGTOMPIG-UHFFFAOYSA-N	No	5.6	379.215	0
24895171	CHEMBL469681			C22H25ClFN3O2	CCN(CC)C(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)OCCCF	YFXIZOLPHFYYMF-UHFFFAOYSA-N	No	4.9	417.162	0
24832659	Benzoylmesaconine			C31H43NO10	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	PULWZCUZNRVAHT-IJNXHYLPSA-N	No	-0.7	589.289	0
24808572	AS 2034178			C27H29FN2O3	C1CC2=C(C=CC=C2N(C1)CCOC3=CC=CC=C3)CNC4=CC(=C(C=C4)CCC(=O)O)F	VENOXIKBBUVHRY-UHFFFAOYSA-N	No	5.4	448.216	0
24966999	MLN4924			C21H25N5O4S	C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4C5CC(C(C5)O)COS(=O)(=O)N	MPUQHZXIXSTTDU-VTLWGUCJSA-N	No	1.7	443.163	0
24721502	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-PYLUGNSCSA-N	No	-1.4	440.132	0
24820764	(R)-cis-fenpropimorph			C20H33NO	CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C	RYAUSSKQMZRMAI-ZACQAIPSSA-N	No	5.2	303.256	0
24771983	CHEMBL1672448			C29H22Cl2N2O4	CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC=C(C=C3)C4=CC5=C(C=C4)N=C(C=C5)C(=O)O	SZUHDKKQQZPOGX-UHFFFAOYSA-N	No	7.7	532.096	0
24802841	gsk1360707			C14H17Cl2NO	COCC12CC1(CCNC2)C3=CC(=C(C=C3)Cl)Cl	ICXJGCSEMJXNQF-KBPBESRZSA-N	No	3	285.069	0
24779607	Cholesteryl nitrolinoleate			C45H75NO4	CCCCCC(=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)[N+](=O)[O-]	DBECUTYNMXMLET-QKBQTZBKSA-N	No	15.3	693.57	0
24721126	JESACONITINE			C35H49NO12	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	MGTJNQWIXFSPLC-BHMNHYNJSA-N	No	0.2	675.325	0
24866313	942183-80-4			C33H33N9O2	C1CN(CC1C(=O)NC2=CC3=C(C=C2)NN=C3C4=CC=NC=C4)CC(=O)N5CCN(CC5)C6=CC=C(C=C6)C7=NC=CC=N7	HDAJDNHIBCDLQF-RUZDIDTESA-N	No	2.5	587.276	0
24983484	TMK6ND3QJH			C33H52N8O8S2	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=S)NC1=CC=C(C=C1)N=C=S)O)O)O	HBAYEVATSBINBX-UHFFFAOYSA-N	No	1.5	752.335	0
25271656	(R)-esmolol			C16H25NO4	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O	AQNDDEOPVVGCPG-CQSZACIVSA-N	No	1.9	295.178	0
25200375	BDBM50090256			C6H8O6	C(C(C1=C(C(=C(O1)O)O)O)O)O	LPYXWGMUVRGUOY-REOHCLBHSA-N	No	-0.7	176.032	0
25137844	Cevimeline		HMDB0014331	C10H17NOS	CC1OC2(CN3CCC2CC3)CS1	WUTYZMFRCNBCHQ-LHIURRSHSA-N	No	1.5	199.103	0
25078013	NEUROTENSIN			C78H121N21O20	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5	PCJGZPGTCUMMOT-UHFFFAOYSA-N	No	-3.7	1671.91	0
25208880	UNII-FS47VOF3O7			C23H22FNO4	COC1=CC(=C(C=C1)OC)CN(C2=CC=CC=C2OC3=CC=CC=C3)C(=O)CF	NSOMTOOLHNHIJA-UHFFFAOYSA-N	No	4.6	395.153	0
25123185	SCHEMBL1716875			C24H25FN4O2	CC1CCC(CN1C(=O)C2=C(C=CC(=C2)C)C3=NC=CC=N3)COC4=NC=C(C=C4)F	NPFDWHQSDBWQLH-UHFFFAOYSA-N	No	3.9	420.196	0
25074999	[D-Trp6,Des-Gly10]-LH-RH Ethylamide			C64H83N17O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	GJKXGJCSJWBJEZ-UHFFFAOYSA-N	No	1.1	1281.641	0
25027194	SCHEMBL3350440			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-RDKHFYMVSA-N	No	7.4	402.35	0
25159776	SCHEMBL844621			C9H12BNO4	B(NC(CC1=CC=CC=C1)C(=O)O)(O)O	OPXXRPCTZACPLL-QMMMGPOBSA-N	No	NA	209.086	0
25200744	11,12-cis-13,14-Dihydroretinol			C20H32O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(C)CCO)C	OVBOQVAIYMSUDT-UHFFFAOYSA-N	No	5.6	288.245	0
25256813	CHEMBL491147			C22H28BrN3O5S2	CC1CCC(CC1)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Br	MNDAULMXDHEBME-UHFFFAOYSA-N	No	4.4	557.065	0
25245680	SCHEMBL180580			C27H34O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O	CWBZAESOUBENAP-UEOJRISESA-N	No	-0.3	582.195	0
25240380	1,2-di-(9Z,12Z-octadecadienoyl)-3-(11Z-eicosenoyl)-sn-glycerol		HMDB0050589	C59H104O6	CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	UHEJWASONFIROS-YPSHDQQVSA-N	No	22.1	908.783	0
25028987	SCHEMBL10204262			C22H24N4O3	CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC=C3)N)C(C)C)C	PFVBZRLYNWDPCT-UHFFFAOYSA-N	No	2.7	392.185	0
25273617	(S)-Sertaconazole			C20H15Cl3N2OS	C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl	JLGKQTAYUIMGRK-LJQANCHMSA-N	No	6.3	435.997	0
25118925	LY2584702			C21H19F4N7	CN1C=C(N=C1C2CCN(CC2)C3=NC=NC4=C3C=NN4)C5=CC(=C(C=C5)F)C(F)(F)F	FYXRSVDHGLUMHB-UHFFFAOYSA-N	No	3.6	445.164	0
25234171	N-acetyl-pen-arg-gly-asp-cys			C22H38N8O9S2	CC(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)C(C)(C)S	DUFVYTYCKDASCC-WFGGJUAMSA-N	No	-3.5	622.22	0
25021460	O-CRESOLPHTHALEIN,NA SALT			C22H18O4	CC1=C(C=C(C=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4)C)O)O	VCSUYXUJFRFUEL-UHFFFAOYSA-N	No	4.5	346.121	0
25147540	CHEMBL458289			C19H13ClF4N2O2	C1CC(C(C2=CC(=C(C(=C21)F)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)F)O)(F)F	NUFIIKLVNAEDGC-QGZVFWFLSA-N	No	4.3	412.06	0
25143721	UNII-ET9Q0750O6			C25H22ClN3O3	CC1=CC2=C(C=C1)N(C(=C2C(=O)C(=O)NC3=CC(=NC=C3)OC)C)CC4=CC=C(C=C4)Cl	RIKZRSJVZWKHNX-UHFFFAOYSA-N	No	4.9	447.135	0
25195489	5,6-dihydroxyhexan-2-one			C6H12O3	CC(=O)CCC(CO)O	RXRMKCOJSVYDAW-UHFFFAOYSA-N	No	-1.1	132.079	0
25271711	ZINC609			C11H15NO	CC1C(OCCN1)C2=CC=CC=C2	OOBHFESNSZDWIU-KOLCDFICSA-N	No	1.4	177.115	0
25203119	7,27-OH Cholesterol			C27H46O3	CC(CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)CO	RXMHNAKZMGJANZ-LSNLNIACSA-N	No	6	418.345	0
25222999	CHEMBL502503			C38H36N4O6	COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4)C(=O)OC)NC(=O)C5=NC6=CC=CC=C6C=C5)OC	FCDNRJDHYPWDHC-UHFFFAOYSA-N	No	6.4	644.263	0
25091945	SCHEMBL9171186			C19H26FeO-6	CC(CC(=O)[C-]1C=CC=C1)CC(C)(C)C.[CH-]1[CH-][CH-][CH-][CH-]1.[Fe]	WDOKVEXPLYPSRE-UHFFFAOYSA-N	Yes	NA	326.133	-6
25067561	CHEMBL602875			C26H34N4O4	CN1CCN(CC1)C2=C3C(=CC(=C2)OC)CCC(O3)C(=O)NC4=CC=C(C=C4)N5CCOCC5	SKOWCFJEXPLGNE-XMMPIXPASA-N	No	2.9	466.258	0
25195502	SCHEMBL2810382			C22H30N4O3	CC1=C(C=CC(=C1)OC)C2=C3N=C(C=C(N3N=C2C)N(CCOC)CCOC)C	BBJMLSUVODLJDI-UHFFFAOYSA-N	No	3.2	398.232	0
25240379	TG 56:4			C59H106O6	CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	YONCDTJKIZDSKQ-IYASBODOSA-N	No	22.8	910.799	0
25232708	1001645-58-4			C25H24ClN7OS	C1CN(CCN1)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=NC6=CC=CC=C6N=C5.Cl	DTGRRMPPXCRRIM-UHFFFAOYSA-N	Yes	NA	505.145	0
25009317	5-Cholesten-3beta-yl octadecanoate			C45H80O2	CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	XHRPOTDGOASDJS-QAYFBHNISA-N	No	17.5	652.616	0
25235801	MK-0941 Free			C21H24N4O6S	CCS(=O)(=O)C1=NC=C(C=C1)OC2=CC(=CC(=C2)C(=O)NC3=NN(C=C3)C)OC(C)CO	KJSGTWFWVTYPFZ-AWEZNQCLSA-N	No	1.5	460.142	0
25012446	Cyclopropanecarboxamide, 1,2,2,3,3-pentamethyl-			C9H17NO	CC1(C(C1(C)C(=O)N)(C)C)C	PKSJDCCFDXWPLW-UHFFFAOYSA-N	No	1.6	155.131	0
25245106	CHEMBL1199939			C10H16N2O12P2	COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O	QEXWQSCECHIMQL-ZOQUXTDFSA-N	No	-4.2	418.018	0
25195461	JNJ-40411813			C20H25ClN2O	CCCCN1C=CC(=C(C1=O)Cl)N2CCC(CC2)C3=CC=CC=C3	HYOGJHCDLQSAHX-UHFFFAOYSA-N	No	4.6	344.166	0
25119637	NA			C26H20O7	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)OC6C(C(C(C(O6)C(=O)O)O)O)O	SJYHOQLSWMWVSY-BFZHNPFYSA-N	No	4.1	444.121	0
25110685	CHEMBL470164			C25H28F3N3O4S	COCCOC1=CC2=C(C=C1)N=C(S2)C3(CCOCC3)NC(=O)CC(CC4=CC(=C(C=C4F)F)F)N	CHOHYHSFVOBJFY-MRXNPFEDSA-N	No	3.4	523.175	0
25221108	SCHEMBL647335			C21H36N4O3	CCOC(=O)N1CCC(CC1)(C)N2CCC(CC2)N3C4CCCCC4NC3=O	IVJDEIANCSDDAO-ROUUACIJSA-N	No	2.3	392.279	0
25218318	186534-01-0			C8H10N2O2	CC1=C(N=C(C(=N1)C)C)C(=O)O	WVHVVMMOAVPNKV-UHFFFAOYSA-N	No	0.8	166.074	0
25222744	73045-45-1			C11H17NO2	CCOC(=O)C1=CCC2CCC1N2C	YNQKCHQJQNRNHW-PSASIEDQSA-N	No	1.5	195.126	0
25199981	Quinupristin-dalfopristin			C87H117N13O19S2	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C.CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	PPKJUHVNTMYXOD-CEHYXHNTSA-N	Yes	NA	1711.803	0
25124564	NA			C22H23F6N5O	C1CC2CN(CCN2C1)C(C3=CN=CC=C3)C(=O)NNC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F	QNOSCJDGJKVFJR-UHFFFAOYSA-N	No	4.2	487.181	0
25141146	CHEMBL459872			C24H32N8OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN)CCC3=CNC4=CC=CC=C43)C	KZASYGXEUGAPEN-UHFFFAOYSA-N	No	2.9	480.242	0
25227462	PF-3758309			C25H30N8OS	CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)NC(CN(C)C)C5=CC=CC=C5)SC=C2	AYCPARAPKDAOEN-LJQANCHMSA-N	No	3.1	490.226	0
25160755	951380-42-0			C18H18FNO2S	C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC4=C(C3)CC(=O)S4	ZIRLXIMCYJFTSB-UHFFFAOYSA-N	No	2.2	331.104	0
25222038	CHEMBL585951			C26H27FN8O2	C1COCCN1C2=CC(=CC(=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5C=NC(=N5)N6CCOCC6)F	AHMHIFXJPSHHPH-UHFFFAOYSA-N	No	3.4	502.224	0
25187177	N,N,N-Trimethyl-2-(6-formyl-2-naphthyloxy)ethaneaminium			C16H20NO2+	C[N+](C)(C)CCOC1=CC2=C(C=C1)C=C(C=C2)C=O	UVDNFISYQKOLME-UHFFFAOYSA-N	No	2.7	258.149	1
25026247	MK5046			C20H18F6N4O	C1CC1(CC2=CN=C(N2)CC(C3=CC=C(C=C3)N4C=CC=N4)(C(F)(F)F)O)C(F)(F)F	UJINBEQCDMOAHM-UHFFFAOYSA-N	No	4.1	444.138	0
25262179	SCHEMBL13875649			C19H24N3O9P	CCOC(=O)CNP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3	DSHOERLUWGCNRK-WZKSAONQSA-N	No	0.5	469.125	0
25211874	CHEMBL475915			C24H28ClNO4	CCOC(CC1=CC=C(C=C1)OCCN2CCC(=CC2)C3=CC=C(C=C3)Cl)C(=O)O	SBLZEXLDNURADT-UHFFFAOYSA-N	No	2.3	429.171	0
25233089	NA			C23H21N5O	COC1=CC=C(C=C1)C2=C3C(=NC(=NC3=NC4=C2CCCC4)C5=CN=CC=C5)N	ZAUXHCABDYUSPK-UHFFFAOYSA-N	No	3.9	383.175	0
25175009	SCHEMBL3415480			C8H12Cl3NO6	C(C(C(C(C(C=O)NC(=O)C(Cl)(Cl)Cl)O)O)O)O	WZFILMJVXLPCKQ-SLPGGIOYSA-N	No	-1.6	322.973	0
25235170	GDC-0834 Racemate			C33H36N6O3S	CC1=C(C=CC=C1NC(=O)C2=CC3=C(S2)CCCC3)C4=CN(C(=O)C(=N4)NC5=CC=C(C=C5)C6C(=O)N(CCN6C)C)C	CDOOFZZILLRUQH-UHFFFAOYSA-N	No	4.3	596.257	0
25323016	UNII-T0VI8MV4HG			C16H21N5O2	COC1=CC2=NNN=C2C=C1C(=O)NCC3CCCN3CC=C	KSEYRUGYKHXGFW-NSHDSACASA-N	No	1.5	315.17	0
25001156	SCHEMBL2189027			C44H78O2	CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	PPQNZVDOBYGOLY-PZKPYIQISA-N	No	17	638.6	0
25255952	SCHEMBL9992833			C16H24O7	C1C(C(C(C1=O)CCC(=O)CCCCC(=O)O)CCC(=O)O)O	VNJBSPJILLFAIC-QAYQGLBKSA-N	No	-0.6	328.152	0
25201920	Galalpha1-3GalNAcalpha			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O	HMQPEDMEOBLSQB-ZUQMCDMZSA-N	No	-4.2	383.143	0
25138295	A 1120			C20H19F3N2O3	C1CN(CCC1C2=CC=CC=C2C(F)(F)F)C(=O)NC3=CC=CC=C3C(=O)O	MEAQCLPMSVEOQF-UHFFFAOYSA-N	No	4.3	392.135	0
25195495	SB-649868			C26H24FN3O3S	CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCCC3CNC(=O)C4=C5C=COC5=CC=C4	ZJXIUGNEAIHSBI-IBGZPJMESA-N	No	5.2	477.152	0
25056076	SCHEMBL1495300			C10H9NO3S	C1=CC=C2C(=C1)C=CC=C2OS(=O)(=O)N	DVTUJXGMJVRSEZ-UHFFFAOYSA-N	No	2.5	223.03	0
25187170	N,N,N-Trimethyl-2-[6-(aminomethyl)-2-naphthyloxy]ethaneaminium			C16H23N2O+	C[N+](C)(C)CCOC1=CC2=C(C=C1)C=C(C=C2)CN	YQRHANILWWAKGC-UHFFFAOYSA-N	No	2.1	259.181	1
25221039	CHEMBL1215246			C21H26ClN3O	C1CN(CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C(=O)CCCN	MPEXHDSIFAAJAL-UHFFFAOYSA-N	No	2.7	371.176	0
25192998	SCHEMBL11916854			C21H35O6P	CCOP(=O)(OCC)OCCCCOC(=O)C(C)C1=CC=C(C=C1)CC(C)C	FRLDWHDPSLYTJS-UHFFFAOYSA-N	No	4.6	414.217	0
25010735	Pierami			C22H47N5O21S2	[H+].[H+].[H+].[H+].C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]	FXKSEJFHKVNEFI-GCZBSULCSA-N	Yes	NA	781.22	0
25127519	Noradrenaline bitartrate			C12H17NO9	C1=CC(=C(C=C1C(CN)O)O)O.C(C(C(=O)O)O)(C(=O)O)O	WNPNNLQNNJQYFA-YIDNRZKSSA-N	Yes	NA	319.09	0
25058199	Avandia			C22H23N3O7S	[H+].[H+].CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=CC(=O)[O-])C(=O)[O-]	SUFUKZSWUHZXAV-BTJKTKAUSA-N	Yes	NA	473.126	0
25246316	cyclosporine			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-SRFWORPQSA-N	No	7.5	1201.841	0
25203050	N-Amidino-L-aspartate			C5H8N3O4-	C(C(C(=O)[O-])[NH+]=C(N)N)C(=O)[O-]	VVHOUVWJCQOYGG-REOHCLBHSA-M	No	-0.7	174.051	-1
25137867	lisuride maleate			C24H30N4O5	[H+].[H+].CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)[O-])C(=O)[O-]	CVQFAMQDTWVJSV-BAXNFHPCSA-N	Yes	NA	454.222	0
25102581	cyanocobalamin			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-WZHZPDAFSA-L	Yes	NA	1354.567	0
25201573	peremin			C5H10N3+	C1=C(NC=N1)CC[NH3+]	NTYJJOPFIAHURM-UHFFFAOYSA-O	No	-0.7	112.087	1
25081464	Fibrinopeptide A			C63H97N19O26	CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C)N	JWICNZAGYSIBAR-UHFFFAOYSA-N	No	-9.9	1535.685	0
25199580	Cbdca			C6H14N2O4Pt	C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt]	DVQHYTBCTGYNNN-UHFFFAOYSA-N	Yes	NA	373.06	0
25079036	NAFARELIN ACETATE			C68H87N17O15	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8.CC(=O)O	GUJYDLHACHDKAJ-CFWZQLQRSA-N	Yes	NA	1381.657	0
25058197	Eldepryl			C13H18ClN	CC(CC1=CC=CC=C1)[NH+](C)CC#C.[Cl-]	IYETZZCWLLUHIJ-UTONKHPSSA-N	Yes	NA	223.113	0
25089919	25422-31-5			C63H97N19O26	CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C)N	JWICNZAGYSIBAR-UJTGQYTDSA-N	No	-9.9	1535.685	0
25091037	Triptorelin pamoate			C87H98N18O19	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	ZBVJFYPGLGEMIN-UHFFFAOYSA-N	Yes	NA	1698.726	0
25164109	Acridine orange			C17H20ClN3	[H+].CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C.[Cl-]	VSTHNGLPHBTRMB-UHFFFAOYSA-N	Yes	NA	301.135	0
25202558	Difluoromethylornithine			C6H13F2N2O2+	C(CC(C(F)F)(C(=O)[O-])[NH3+])C[NH3+]	VLCYCQAOQCDTCN-UHFFFAOYSA-O	No	-2.3	183.095	1
25256820	IBANDRONATE SODIUM			C9H21NNa2O7P2	CCCCCN(C)CCC(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]	XYTMDDFLCDQGRQ-UHFFFAOYSA-L	Yes	NA	363.059	0
25203933	protoheme IX			C34H30FeN4O4-2	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)[O-])CCC(=O)[O-].[Fe+2]	KABFMIBPWCXCRK-UHFFFAOYSA-J	Yes	NA	614.162	-2
25079425	NAFARELIN ACETATE			C68H89N17O16	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8.CC(=O)O.O	FSBTYDWUUWLHBD-UDXTWCDOSA-N	Yes	NA	1399.667	0
25243905	Ap4A			C20H24N10O19P4-4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	YOAHKNVSNCMZGQ-XPWFQUROSA-J	No	-8.6	832.017	-4
25245428	cobinamide		HMDB0006902	C48H72CoN11O8+2	CC1=C2C(C(C([N-]2)C3(C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCC(C)O.[Co+3]	FEESAGIUMZGLMF-JFYQDRLCSA-M	Yes	NA	989.49	2
25137873	Bisoprolol fumarate			C40H66N2O12	[H+].[H+].CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=CC(=O)[O-])C(=O)[O-]	VMDFASMUILANOL-WXXKFALUSA-N	Yes	NA	766.462	0
25078100	Spantide			C75H108N20O13	CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(CCCN=C(N)N)N	SAPCBHPQLCZCDV-PGNFWBDCSA-N	No	0.6	1496.84	0
25322992	Primbactam			C13H15N5O8S2-2	CC1C(C(=O)N1S(=O)(=O)[O-])NC(=O)C(=NOC(C)(C)C(=O)[O-])C2=CSC(=N2)N	WZPBZJONDBGPKJ-VEHQQRBSSA-L	No	0.3	433.036	-2
25092019	Pentamidine mesylate			C20H27N4O5S-	CS(=O)(=O)[O-].C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N	LCNPURURRXMYET-UHFFFAOYSA-M	Yes	NA	435.17	-1
25246274	formimino-glu			C6H9N2O4-	C(CC(=O)[O-])C(C(=O)[O-])[NH+]=CN	NRXIKWMTVXPVEF-BYPYZUCNSA-M	No	0.2	173.056	-1
25202509	CDP-choline			C14H25N4O11P2-	C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O	RZZPDXZPRHQOCG-OJAKKHQRSA-M	No	-4.1	487.1	-1
25077595	Lutrelin acetate	D04823		C67H89N17O14	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)N(C)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8.CC(=O)O	OINUCQGIZOLPSK-MCVNOWQXSA-N	Yes	NA	1355.677	0
25246315	DAPTOMYCIN			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-KUSUSGESSA-N	No	-5.1	1619.71	0
25137858	CHEBI:9944			C17H28ClNO2	[H+].CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O.[Cl-]	QYRYFNHXARDNFZ-UHFFFAOYSA-N	Yes	NA	313.181	0
25058200	Seroquel			C46H54N6O8S2	[H+].[H+].C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)[O-])C(=O)[O-]	ZTHJULTYCAQOIJ-WXXKFALUSA-N	Yes	NA	882.344	0
25058166	Apomorphine hydrochloride			C34H38Cl2N2O5	[H+].[H+].CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O.CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O.O.[Cl-].[Cl-]	CXWQXGNFZLHLHQ-DPFCLETOSA-N	Yes	NA	624.216	0
25047658	1113-83-3			C11H19NO10	C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O	FDJKUWYYUZCUJX-HOXLGKSXSA-N	No	-4.1	325.101	0
25058165	Reyataz			C38H54N6O11S	[H+].[H+].CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC.[O-]S(=O)(=O)[O-]	DQSGVVGOPRWTKI-QVFAWCHISA-N	Yes	NA	802.357	0
25241877	jasplakinolide			C36H45BrN4O6	CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C	GQWYWHOHRVVHAP-GUIBWOCASA-N	No	5.6	708.252	0
25245908	sphingosylphosphorylcholine			C23H50N2O5P+	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)[NH3+])O	JLVSPVFPBBFMBE-HXSWCURESA-O	No	4.7	465.346	1
25246317	Caspofungin			C52H88N10O15	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	JYIKNQVWKBUSNH-WKWIBHCQSA-N	No	0.3	1092.643	0
25022378	Edoxaban tosylate monohydrate	D09546		C31H40ClN7O8S2	CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C.O	PSMMNJNZVZZNOI-SJILXJHISA-N	Yes	NA	737.207	0
25202034	Campestanol			C28H50O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	ARYTXMNEANMLMU-MLYZYVTISA-N	No	9.6	402.386	0
25137865	Tolterodine tartrate			C26H37NO7	[H+].[H+].CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2.C(C(C(=O)O)[O-])(C(=O)O)[O-]	ZVWTZIIVXMNVTB-QKSQPQDESA-P	Yes	NA	475.257	0
25137918	pivmecilinamo clorhidrato			C21H34ClN3O5S	[H+].CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C.[Cl-]	UHPXMYLONAGUPC-WKLLBTDKSA-N	Yes	NA	475.191	0
25080302	(D-Pro2,D-Trp7,9)-Substance P			C74H106N20O13S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(CCCN=C(N)N)N	ARZXOJGZBACSSO-RWOMGTBUSA-N	No	-0.1	1514.797	0
25137853	Trifluoperazine HCl			C21H26Cl2F3N3S	[H+].[H+].CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F.[Cl-].[Cl-]	BXDAOUXDMHXPDI-UHFFFAOYSA-N	Yes	NA	479.118	0
25078109	UNII-AXE8H8VY6H			C69H92Cl2N18O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC2=CC=C(C=C2)Cl)NC(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)N	HDKMSGKLRVZCOD-SXMMSQOJSA-N	No	2.1	1450.647	0
25195294	1062368-24-4			C25H22N6	C1CN(CCN1)C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)N=C3	CDOVNWNANFFLFJ-UHFFFAOYSA-N	No	3.3	406.191	0
25199998	FERROCENE			C10H10Fe-2	[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe]	UEWKINKPISJKRD-UHFFFAOYSA-N	Yes	NA	186.013	-2
25267092	13492-01-8			C18H24N2O4S	C1C(C1N)C2=CC=CC=C2.C1C(C1N)C2=CC=CC=C2.OS(=O)(=O)O	BKPRVQDIOGQWTG-FKXFVUDVSA-N	Yes	NA	364.146	0
25077998	CHEMBL3586019			C79H109N19O12	CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)C8CCCN8C(=O)C(CCCN=C(N)N)N	XVOCEQLNJQGCQG-UNAVROQCSA-N	No	3.4	1515.85	0
25081093	Dynorphin B			C74H115N21O17	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	AGTSSZRZBSNTGQ-CALFBKFISA-N	No	-3.6	1569.878	0
25117248	UNII-HAJ1000ARC			C12H50Cl2N14O12Pt3	C(CCCN)CCN.C(CCCN)CCN.N.N.N.N.N.N.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Cl-].[Cl-].[Pt+2].[Pt+2].[Pt+2]	RMFNGLHOFHJMHN-UHFFFAOYSA-L	Yes	NA	1237.203	0
25202620	udp-glcua			C15H19N2O18P2-3	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OC3C(C(C(C(O3)C(=O)[O-])O)O)O)O)O	HDYANYHVCAPMJV-LXQIFKJMSA-K	No	-5.9	577.011	-3
25077352	80434-86-2			C74H106N20O13S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(CCCN=C(N)N)N	ARZXOJGZBACSSO-UHFFFAOYSA-N	No	-0.1	1514.797	0
25010738	Ziprasidone hydrochloride			C21H24Cl2N4O2S	[H+].C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.[Cl-]	ZCBZSCBNOOIHFP-UHFFFAOYSA-N	Yes	NA	466.1	0
25200531	(1-Hydroxy-2-(imidazo(1,2-a)-pyridin-3-yl)ethylidene)bisphosphonic acid monohydrate			C9H10N2O7P2-2	C1=CC2=NC=C(N2C=C1)CC(O)(P(=O)(O)[O-])P(=O)(O)[O-]	VMMKGHQPQIEGSQ-UHFFFAOYSA-L	No	-2.4	319.996	-2
25078101	PTTSP			C74H106N20O13S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(CCCN=C(N)N)N	ARZXOJGZBACSSO-OLMCGDJQSA-N	No	-0.1	1514.797	0
25078261	Rimorphin			C74H115N21O17	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	AGTSSZRZBSNTGQ-UHFFFAOYSA-N	No	-3.6	1569.878	0
25102665	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-XPABHHOTSA-N	No	2	280.167	0
25137869	Proclorperazine maleate			C28H32ClN3O8S	[H+].[H+].[H+].[H+].CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-]	DSKIOWHQLUWFLG-SPIKMXEPSA-N	Yes	NA	605.16	0
25201180	Ap3A			C20H24N10O16P3-3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	QCICUPZZLIQAPA-XPWFQUROSA-K	No	-7.4	753.058	-3
25079040	84676-91-5			C75H108N20O13	CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(CCCN=C(N)N)N	SAPCBHPQLCZCDV-QVBDNUAOSA-N	No	0.6	1496.84	0
25021832	Lead naphthenates			C22H14O4Pb	C1=CC=C2C=C(C=CC2=C1)C(=O)[O-].C1=CC=C2C=C(C=CC2=C1)C(=O)[O-].[Pb+2]	GIWKOZXJDKMGQC-UHFFFAOYSA-L	Yes	NA	550.066	0
25244585	phosphinothricin			C5H11NO4P-	CP(=O)(CCC(C(=O)[O-])[NH3+])[O-]	IAJOBQBIJHVGMQ-UHFFFAOYSA-M	No	-3.8	180.043	-1
25144864	Beloranib hemioxalate			C60H84N2O16	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC4=CC=C(C=C4)OCCN(C)C)OC)C.CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC4=CC=C(C=C4)OCCN(C)C)OC)C.C(=O)(C(=O)O)O	ZKEMUPZLDSXZCX-CEVDDVLHSA-N	Yes	NA	1088.582	0
25271934	Tramadol N-Oxide			C16H25NO3	C[N+](C)(CC1CCCCC1(C2=CC(=CC=C2)OC)O)[O-]	HBXKSXMNNGHBEA-GOEBONIOSA-N	No	2.1	279.183	0
25244842	lipid X			C34H64NO12P-2	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)([O-])[O-])CO)O)OC(=O)CC(CCCCCCCCCCC)O)O	HEHQDWUWJVPREQ-XQJZMFRCSA-L	No	7.1	709.417	-2
25178022	Morroniside			C17H26O11	CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC	YTZSBJLNMIQROD-DLLKOCMPSA-N	No	-1.8	406.148	0
25078106	Rimorphin			C74H115N21O17	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	AGTSSZRZBSNTGQ-LWZMOALMSA-N	No	-3.6	1569.878	0
25244999	apiin			C26H28O14	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O	NTDLXWMIWOECHG-LKXHPMIISA-N	No	-0.4	564.148	0
25113398	Ethyl arachidonate			C22H36O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC	SNXPWYFWAZVIAU-NKXWDUBDSA-N	No	7	332.272	0
25137901	Penicillin G benzathine			C48H56N6O8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.C1=CC=C(C=C1)C[NH2+]CC[NH2+]CC2=CC=CC=C2	BVGLIYRKPOITBQ-ANPZCEIESA-N	Yes	NA	908.36	0
25245769	biliverdin			C33H32N4O6-2	CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)[O-]	RCNSAJSGRJSBKK-NSQVQWHSSA-L	No	3.8	580.232	-2
25200491	NA			C21H21O5-	CC(=CCC1=C2C(=C(C=C1[O-])OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C	YKGCBLWILMDSAV-UHFFFAOYSA-M	No	4.7	353.139	-1
25101755	ST-246			C19H15F3N2O3	C1C2C1C3C=CC2C4C3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)C(F)(F)F	CSKDFZIMJXRJGH-UHFFFAOYSA-N	No	2.6	376.103	0
25049412	3-Propyl-2-(3-(3-propylbenzo[d]thiazol-2(3H)-ylidene)prop-1-en-1-yl)benzo[d]thiazol-3-ium iodide			C23H25IN2S2	CCCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CCC.[I-]	JGTCEHAVVINOPG-UHFFFAOYSA-M	Yes	NA	520.05	0
25203803	S-Ethylcysteine			C5H11NO2S	CCSCC(C(=O)[O-])[NH3+]	ULXKXLZEOGLCRJ-BYPYZUCNSA-N	No	-1.7	149.051	0
25242485	12-epi-Salvinorin A			C23H28O8	CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)C4=COC=C4)C)C(=O)OC	OBSYBRPAKCASQB-KWMFLVSKSA-N	No	2.5	432.178	0
25015749	FR 171113			C19H11Cl3N2O4S	COC(=O)C=C1C(=O)N(C(=NC(=O)C2=C(C=C(C=C2)Cl)Cl)S1)C3=CC=C(C=C3)Cl	SDGLYCKTPKZBGI-DALCUZTNSA-N	No	5.5	467.951	0
25079075	Spantide I			C75H108N20O13	CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(CCCN=C(N)N)N	SAPCBHPQLCZCDV-CHPWDEGWSA-N	No	0.6	1496.84	0
25078127	LHRH, N-ac-ala(1)-(4-Cl-phe)(2)-trp(3,6)-			C67H85ClN16O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)Cl)NC(=O)C(C)NC(=O)C	ZCTSGJGBEHEBBD-QRMCYJJBSA-N	No	2.5	1356.617	0
25244720	20-hydroxyleukotriene B4			C20H32O5	C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO	PTJFJXLGRSTECQ-QNCDDMJDSA-N	No	2.5	352.225	0
25113282	Carmine			C22H20O13	CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	DGQLVPJVXFOQEV-BOZRTPIBSA-N	No	0.5	492.09	0
25090658	Bilobalide	C07605		C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-VXRVHOTLSA-N	No	-0.3	326.1	0
25096873	CARIPRAZINE HYDROCHLORIDE	D09876		C21H33Cl3N4O	CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl.Cl	GPPJWWMREQHLQT-UHFFFAOYSA-N	Yes	NA	462.172	0
25156878	bredemolic acid			C30H48O4	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C	MDZKJHQSJHYOHJ-SXISEVPCSA-N	No	6.5	472.355	0
25083020	A 71915			C69H116N26O15S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NCC(=O)NC(C(SSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)CCCN=C(N)N)CC4CCCCC4)NC(=O)C(CCCN=C(N)N)N)CCCN=C(N)N)C(=O)N)C(C)CC)CCCN=C(N)N)CC(=O)O	TZQXLCWSYQJGKV-YGLLJKSHSA-N	No	-6.7	1612.855	0
25202092	N-formylkynurenine			C11H12N2O4	C1=CC=C(C(=C1)C(=O)CC(C(=O)[O-])[NH3+])NC=O	BYHJHXPTQMMKCA-QMMMGPOBSA-N	No	-1.7	236.08	0
25113193	Lauroyl coenzyme A			C33H54N7O17P3S-4	CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	YMCXGHLSVALICC-GMHMEAMDSA-J	No	-0.8	945.251	-4
25199957	Deforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-QHPXJTPRSA-N	No	5.9	989.563	0
25093303	GDC-0879			C19H18N4O2	C1CC(=NO)C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO	DEZZLWQELQORIU-PYCFMQQDSA-N	No	1.7	334.143	0
25229664	UNII-F251V303K8			C33H47N5O8	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)NC(=O)CNCCCNCCCCNCCCN	NUZMJDHDPVKFJN-TYDXHICZSA-N	No	0.9	641.342	0
25078118	93287-54-8			C72H110N20O15	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)OC)NC(=O)CC(C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)OCC5=CC=CC=C5)O	DLAHCJHYEAZDLE-VRYQDWSQSA-N	No	2.1	1494.846	0
25083019	3-Tyr-C-anp			C64H107N25O19S2	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(=O)O)C(C)CC)CCCN=C(N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)N)C(=O)N)C	VDURFYRODPWWLV-GPMOFFLMSA-N	No	-10.5	1593.762	0
25087130	Iron(III) phosphate dihydrate			FeH4O6P	O.O.[O-]P(=O)([O-])[O-].[Fe+3]	BMTOKWDUYJKSCN-UHFFFAOYSA-K	Yes	NA	186.909	0
25063347	resolvinE1		HMDB0010410	C20H30O5	CCC(C=CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)O	AOPOCGPBAIARAV-WEKRNNBPSA-N	No	2.4	350.209	0
25203017	Digalactosyldiacylglycerol			C49H88O15	CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC	QZXMUPATKGLZAP-UHFFFAOYSA-N	No	9.8	916.612	0
25244812	Ins(1,2,3)P3			C6H9O15P3-6	C1(C(C(C(C(C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O	GKDKOMAJZATYAY-UYSNGIAKSA-H	No	-7.5	413.915	-6
25090574	Neurotensin(1-11)			C66H99N19O18	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)NC(=O)C5CCC(=O)N5	CUQGKXAMPVUPEU-UHFFFAOYSA-N	No	-5.8	1445.742	0
25255402	3-amino-1-(3-(cyclohexylmethoxy)phenyl)propan-1-ol			C16H25NO2	C1CCC(CC1)COC2=CC=CC(=C2)C(CCN)O	WJIGGYYSZBWCGC-UHFFFAOYSA-N	No	2.8	263.189	0
25245711	octanoyl-CoA			C29H46N7O17P3S-4	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	KQMZYOXOBSXMII-CECATXLMSA-J	No	-3	889.188	-4
25058183	MINAPRINE HYDROCHLORIDE			C17H24Cl2N4O	[H+].[H+].CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3.[Cl-].[Cl-]	GNUCGROXDZMCJI-UHFFFAOYSA-N	Yes	NA	370.133	0
25246275	Dihydrosterculic acid			C19H35O2-	CCCCCCCCC1CC1CCCCCCCC(=O)[O-]	PDXZQLDUVAKMBQ-UHFFFAOYSA-M	No	8.6	295.264	-1
25244957	BPH-652			C16H16K3O7PS	C1=CC=C(C=C1)OC2=CC=CC(=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]	DRADVLDMPYYQDB-UHFFFAOYSA-K	Yes	NA	499.927	0
25070031	Irdabisant	D10128		C18H23N3O2	CC1CCCN1CCCOC2=CC=C(C=C2)C3=NNC(=O)C=C3	XUKROCVZGZNGSI-CQSZACIVSA-N	No	2.5	313.179	0
25082833	(Gln4)-Neurotensin			C78H122N22O19	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5	DJQZWBXXRHNKCN-ISULXFBGSA-N	No	-4.4	1670.926	0
25078132	LHRH, ac-Dehydro-pro(1)-4-Cl-phe(2)-trp(3,6)-			C69H85ClN16O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)Cl)NC(=O)C8C=CCN8C(=O)C	RLANJWSCJJGOMB-FZANJEFGSA-N	No	2.7	1380.617	0
25200609	Taurolithocholic acid 3-sulfate			C26H43NO8S2-2	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)[O-])C)C	HSNPMXROZIQAQD-GBURMNQMSA-L	No	4.4	561.243	-2
25203530	inositol 1,4-bis(phosphate)			C6H10O12P2-4	C1(C(C(C(C(C1OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-])O)O	PELZSPZCXGTUMR-MBEOBJKWSA-J	No	-6.2	335.965	-4
25078116	LHRH, N-ac-(4-Cl-Phe)(1,2)-phe(3)-arg(6)-alanh2(10)-			C67H90Cl2N16O14	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C	ZIGJFYQNWCQUSD-FNYHMNKTSA-N	No	2.7	1412.62	0
25245042	cis-Hexadecenoic acid			C16H29O2-	CCCCCCCCCCCCCC=CC(=O)[O-]	ZVRMGCSSSYZGSM-PFONDFGASA-M	No	7.7	253.217	-1
25078117	Attcpl-LHRH			C71H94ClN17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C)NC(=O)C(CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)Cl)N	SJIRJOKZIDRUQX-ZIJAQKSWSA-N	No	2.6	1427.691	0
25079034	LHRH, Phe(6)-			C62H81N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CO)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)C7CCC(=O)N7	YQYQKOPVQDUQLX-HDJHSADSSA-N	No	-0.4	1271.62	0
25151876	1094873-17-2			C34H36FN5O2	CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CN=CC=C5)F	OVUNRYUVDVWTTE-JGCGQSQUSA-N	No	5.3	565.285	0
25022668	GSK 650394			C25H22N2O2	C1CCC(C1)C2=C(C=CC(=C2)C3=CNC4=NC=C(C=C34)C5=CC=CC=C5)C(=O)O	WVSBGSNVCDAMCF-UHFFFAOYSA-N	No	6.1	382.168	0
25199798	"copper; (Z)-4-hydroxypent-3-en-2-one"			C10H16CuO4	CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cu]	ZKXWKVVCCTZOLD-FDGPNNRMSA-N	Yes	NA	263.034	0
25101265	fr171113			C19H11Cl3N2O4S	COC(=O)C=C1C(=O)N(C(=NC(=O)C2=C(C=C(C=C2)Cl)Cl)S1)C3=CC=C(C=C3)Cl	SDGLYCKTPKZBGI-POCCGPMPSA-N	No	5.5	467.951	0
25078141	GNRH, Ac(4-Cl-phe(1,2)-trp(3)-tyr(5)-lys(6)-ala(10))-			C69H92Cl2N16O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC2=CC=C(C=C2)Cl)NC(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C)NC(=O)C(CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)N	NUIAJFBZAPTJIV-UEAPRJKMSA-N	No	3.1	1422.641	0
25078145	Dafphedyn			C76H124F5N25O14	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=C(C(=C(C(=C2F)F)F)F)F)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	GONRGWUCZCUEAR-NGBXKCEBSA-N	No	-1.3	1705.968	0
25021887	UNII-Y72G543414			C10H10O2	COC1=CC=CC=C1C=CC=O	KKVZAVRSVHUSPL-XQRVVYSFSA-N	No	1.7	162.068	0
25078442	OSTEOGENICGROWTHPEPTIDE			C68H110N22O18	CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)NCC(=O)O)NC(=O)C(C)N	VNTJGCYVIRTGMZ-UHFFFAOYSA-N	No	-6.8	1522.837	0
25202847	3036-18-8			C11H19N4O11P2-	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC[NH3+])O)O	WVIMUEUQJFPNDK-PEBGCTIMSA-M	No	-5.1	445.053	-1
25201356	Phospho-L-arginine			C6H14N4O5P-	C(CC(C(=O)[O-])[NH3+])C[NH+]=C(N)NP(=O)([O-])[O-]	CCTIOCVIZPCTGO-BYPYZUCNSA-M	No	-4.9	253.07	-1
25243941	Arachidonoyl-CoA			C41H62N7O17P3S-4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	JDEPVTUUCBFJIW-YQVDHACTSA-J	No	0.5	1049.314	-4
25078179	N-Ac-(4-Cl-Phe)(1)-(4-Cl-Phe)(2)-Trp(3)-Lys(6)-AlaNH2(10)-LHRH			C66H85Cl2N15O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(=O)C(CC2=CC=C(C=C2)Cl)NC(=O)C)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CO)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)Cl)N	PNUSPKPSAJBVMN-INWWMVJCSA-N	No	3.3	1365.583	0
25089444	77275-70-8			C72H105N19O13S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5C(=O)C(CCCCN)NC(=O)C6CCCN6C(=O)C(CCCN=C(N)N)N	DJTXGXBJAUKOBG-UHFFFAOYSA-N	No	-0.2	1475.786	0
25077999	Parathyroid hormone (42-55), 55-tyr-			C69H116N26O20	CC(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)N	AWDWKJZVZRXYRU-MIIVWQCSSA-N	No	-14.3	1628.886	0
25108618	MeOSuc-Ala-Ala-Pro-Val-AMC			C31H41N5O9	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC	CMEUDEVBFFPSEI-NFHWZJRKSA-N	No	1	627.29	0
25078178	2,7,9-Ppt-SP			C72H105N19O13S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5C(=O)C(CCCCN)NC(=O)C6CCCN6C(=O)C(CCCN=C(N)N)N	DJTXGXBJAUKOBG-YHWCEVJTSA-N	No	-0.2	1475.786	0
25102787	UNII-L53SQF2I6G			C62H88N14O10	CC(C)NCCCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)C(=O)NC(CCCCNC(C)C)C(=O)N)CC4=CC5=CC=CC=C5C=C4)CCCN=C(N)N	IJHWVENTEFSNBC-BCGYILBZSA-N	No	3	1188.681	0
25090753	484-58-2			C12H20O10	C1C2C(C(O1)C(C(O2)OC(C(C=O)O)C(C(CO)O)O)O)O	ILLZAAKBNPACJI-GOPJDATISA-N	No	-4.6	324.106	0
25124566	CHEMBL3358452			C22H23F6N5O	C1CC2CN(CCN2C1)C(C3=CN=CC=C3)C(=O)NNC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F	QNOSCJDGJKVFJR-RTBURBONSA-N	No	4.2	487.181	0
25025298	Telotristat	D09973		C25H22ClF3N6O3	CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)CC(C(=O)O)N)N	NCLGDOBQAWBXRA-PGRDOPGGSA-N	No	2.1	546.139	0
25010739	Largon			C20H25ClN2OS	[H+].CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C.[Cl-]	UGVNGSMLNPWNNA-UHFFFAOYSA-N	Yes	NA	376.138	0
25201178	Phosphocysteamine			C2H7NO3PS-	C(CSP(=O)([O-])[O-])[NH3+]	RZPNFYXFSHGGBE-UHFFFAOYSA-M	No	-4.5	155.988	-1
25077551	Bam-12P			C62H97N21O16S	CC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	LNSYPNFYYCUMEW-ALRMXQJESA-N	No	-6.4	1423.714	0
25262967	KU 0063794			C25H31N5O4	CC1CN(CC(O1)C)C2=NC3=C(C=CC(=N3)C4=CC(=C(C=C4)OC)CO)C(=N2)N5CCOCC5	RFSMUFRPPYDYRD-UHFFFAOYSA-N	No	2.6	465.238	0
25078174	GNRH, (Ac-dehydro-pro(1)-4-Cl-phe(2)-trp(3,6))-N-(alpha)-meleu(7)-			C70H87ClN16O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)N(C)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)Cl)NC(=O)C8C=CCN8C(=O)C	IAIQAABWXYYEFZ-FNLUPMSMSA-N	No	2.9	1394.633	0
25078147	Lpsilb			C72H114N24O17	CC(C)CC(CNC(CC(C)C)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4	KXKRXZCGTAPUDX-MSGQSUMNSA-N	No	-3.9	1586.879	0
25226380	(R)-Ostarine			C19H14F3N3O3	CC(COC1=CC=C(C=C1)C#N)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	JNGVJMBLXIUVRD-GOSISDBHSA-N	No	2.7	389.099	0
25078151	Org 30850			C69H91Cl2N15O13S	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CSC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C	ONHXPWXXSUUCDR-SLMFISIISA-N	No	4	1439.602	0
25078111	Vasoactive intestinal peptide (1-12)			C62H90N18O22	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)N	SRYFTJDITQLOGY-GBGZRFFXSA-N	No	-8.6	1438.648	0
25102780	GSK-1614343			C22H23F6N5O	C1CC2CN(CCN2C1)C(C3=CN=CC=C3)C(=O)NNC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F	QNOSCJDGJKVFJR-MOPGFXCFSA-N	No	4.2	487.181	0
25061466	UNII-APU2W4Y452			C25H26Cl3N3O4	CC1=NN=C(O1)C2=CC3=C(O2)C=CC=C3OCC(CN4CCC(CC4)C5=CC(=C(C=C5)Cl)Cl)O.Cl	HRNDUKHBCUTNAL-FERBBOLQSA-N	Yes	NA	537.099	0
25078181	RS 18286			C74H101Cl2N17O14	CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)N(C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)Cl)N)C(C)(C(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C)C(=O)O)N)NCC	HSSQTRIHWGSBEN-JWSUZFETSA-N	No	1.6	1521.709	0
25079032	A 68828			C68H116N26O15S2	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)NC(=O)C(CS)NC(=O)C(CCCN=C(N)N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C=NC(=O)C(CC2CCCCC2)N	HCJNLCHEKMAIHX-WXWPIKAFSA-N	No	-5.8	1600.855	0
25245850	kanamycin-B			C18H42N5O10+5	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)[NH3+])O)O)OC3C(C(C(C(O3)C[NH3+])O)O)[NH3+])[NH3+]	SKKLOUVUUNMCJE-FQSMHNGLSA-S	No	-7.2	488.293	5
25113562	SODIUM LIGNINSULFONATE			C20H24Na2O10S2	COC1=CC=CC(=C1O)CC(CS(=O)(=O)[O-])OC2=C(C=C(C=C2)CCCS(=O)(=O)[O-])OC.[Na+].[Na+]	YDEXUEFDPVHGHE-GGMCWBHBSA-L	Yes	NA	534.061	0
25124816	GSK1904529A			C44H47F2N9O5S	CCC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)S(=O)(=O)C)OC)NC4=NC=CC(=N4)C5=C(N=C6N5C=CC=C6)C7=CC(=C(C=C7)OC)C(=O)NC8=C(C=CC=C8F)F	MOSKATHMXWSZTQ-UHFFFAOYSA-N	No	6.8	851.339	0
25134625	JNJ-31020028			C34H36FN5O2	CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CN=CC=C5)F	OVUNRYUVDVWTTE-UHFFFAOYSA-N	No	5.3	565.285	0
25077553	Neurotensin (1-11)			C66H99N19O18	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)NC(=O)C5CCC(=O)N5	CUQGKXAMPVUPEU-TZIGXLGFSA-N	No	-5.8	1445.742	0
25144732	1094069-99-4			C20H26N8OS	CCN(CC1=NSC(=C1)NC2=NC(=CN3C2=NC=C3C4=CNN=C4)C)C(C)(C)CO	RHGZQGXELRMGES-UHFFFAOYSA-N	No	2.5	426.195	0
25077872	Anisodine hydrobromide			C17H22BrNO5	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O.Br	GJPDCORRBGIJOP-HTCOGKIYSA-N	Yes	NA	399.068	0
25033539	PF-04691502			C22H27N5O4	CC1=C2C=C(C(=O)N(C2=NC(=N1)N)C3CCC(CC3)OCCO)C4=CN=C(C=C4)OC	XDLYKKIQACFMJG-UHFFFAOYSA-N	No	1.6	425.206	0
25007767	LB-100			C13H20N2O4	CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3	JUQMLSGOTNKJKI-MFQSTILNSA-N	No	-3	268.142	0
25886395	11-Dehydro-thromboxane B2			C20H31O6-	CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)[O-])O	KJYIVXDPWBUJBQ-UHHGALCXSA-M	No	3.2	367.212	-1
25796773	Glycyrrhetic acid			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-FZBZDSEXSA-N	No	6.4	470.34	0
25886710	Geniposide			C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-VDNSNXDHSA-N	No	-2.3	388.137	0
25749233	20-HYDROXYECDYSONE			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-HMIIXLFTSA-N	No	0.5	480.309	0
25897919	ipratropium			C20H30NO3+	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	OEXHQOGQTVQTAT-PPAWOBCPSA-N	No	2.6	332.223	1
25788681	Ethyl arachidonate		HMDB0062725	C22H36O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC	SNXPWYFWAZVIAU-AIBIWWTJSA-N	No	7	332.272	0
25834471	Pinane thromboxane A2			C24H40O3	CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)C2(C)C)O	OHJIHGVLRDHSDV-PUYXBYOHSA-N	No	6.2	376.298	0
26209049	Kurarinone			C26H30O6	CC(=CCC(CC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)OC)O)C(=C)C)C	LTTQKYMNTNISSZ-QMHKHESXSA-N	No	5.6	438.204	0
26436537	Bavachin			C20H20O4	CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)O)C	OAUREGNZECGNQS-LJQANCHMSA-N	No	4.1	324.136	0
26849670	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-NWFWWTBRSA-N	No	3.9	466.176	0
27281318	clindamycin			C18H33ClN2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	KDLRVYVGXIQJDK-ZNZDIMKLSA-N	No	2.2	424.18	0
27281321	Clindamycin phosphate			C18H34ClN2O8PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	UFUVLHLTWXBHGZ-UKPSIGOUSA-N	No	-1.2	504.146	0
27076755	CHEBI:76955			C20H30O3	CCC1C(O1)CC=CCC=CCC=CCC=CCCCC(=O)O	GPQVVJQEBXAKBJ-YQLHGUCYSA-N	No	4.8	318.219	0
27806705	CHEBI:94345			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(C(=O)C4)C=O)C	DLZUBMGMHUNDLF-CVSXEEBHSA-N	No	3.7	332.235	0
27859221	ZINC18147378			C16H16FNO2	CC1=CC(=CC=C1)OCCNC(=O)C2=CC=CC=C2F	XHMKPTKSGWTRNH-UHFFFAOYSA-N	No	3.3	273.117	0
27818411	(E)-1-[4-(benzimidazol-1-yl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one			C24H20N2O3	COC1=C(C=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C=NC4=CC=CC=C43)OC	HZBZDHXGJDECOL-NTUHNPAUSA-N	No	4.8	384.147	0
28125492	2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate			C26H29N3O6	CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN(C)CC3=CC=CC=C3)C	OEIGWXLWQNTHHG-SYIFMXBLSA-N	No	3.4	479.206	0
28125495	{(2s)-7-Nitro-2-[(Propan-2-Ylamino)methyl]-1,2,3,4-Tetrahydroquinolin-6-Yl}methanol			C14H21N3O3	CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO	XCGYUJZMCCFSRP-LBPRGKRZSA-N	No	2.2	279.158	0
28125487	39122-23-1			C12H13NO2	CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2	AJXPJJZHWIXJCJ-LBPRGKRZSA-N	No	1.2	203.095	0
28163836	1379442-27-9			C10H18N2O	C1CCN(CC1)C(=O)C2CCCN2	VTWSMIPLWRXVEQ-SECBINFHSA-N	No	0.7	182.142	0
28125549	(3R)-3-hydroxy-L-aspartate			C4H6NO5-	C(C(C(=O)[O-])O)(C(=O)[O-])[NH3+]	YYLQUHNPNCGKJQ-NHYDCYSISA-M	No	-3.1	148.025	-1
29919956	SCHEMBL4938839			C22H31N3O11	C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O	OEIYJWYTUDFZBH-KRWDZBQOSA-N	No	-7.1	513.196	0
29935496	SCHEMBL147024			C16H24N2O2	CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C	KLPWJLBORRMFGK-GFCCVEGCSA-N	No	1.7	276.184	0
29922997	ZINC21986575			C10H18N2O2	C1CCC(CC1)(CC(=O)N)CC(=O)N	SXWAXFXBDRFFLU-UHFFFAOYSA-N	No	0.5	198.137	0
29766355	ZINC21785877			C16H15Cl2NO2	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C=C(C=C2)Cl)Cl	KXKDFNCUURPRRZ-UHFFFAOYSA-N	No	4.5	323.048	0
29755507	ZINC21769494			C16H16ClNO2	CC1=CC(=CC=C1)OCCNC(=O)C2=CC(=CC=C2)Cl	BUOJSTRCCZKWAS-UHFFFAOYSA-N	No	3.9	289.087	0
29755545	ZINC21769532			C16H15ClN2O4	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl	SSLCRADRVUDCKN-UHFFFAOYSA-N	No	3.7	334.072	0
29892350	3-Pyridinebutanoicacid, a-amino-g-oxo-			C9H12N2O2	CC(C(=O)O)NCC1=CN=CC=C1	FXUIIMLZBKKHLE-ZETCQYMHSA-N	No	-1.9	180.09	0
29755515	ZINC21769502			C16H17NO2	CC1=CC(=CC=C1)OCCNC(=O)C2=CC=CC=C2	BEUBCHNNJITXPF-UHFFFAOYSA-N	No	3.2	255.126	0
29765816	AKOS008972517			C15H15ClN2O2	CC1=CC(=CC=C1)OCCNC(=O)C2=C(N=CC=C2)Cl	OPDMHLAKTBHSEZ-UHFFFAOYSA-N	No	3.1	290.082	0
29922215	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-STTLPERRSA-N	No	3.9	466.176	0
29934831	BIFENTHRIN			C23H22ClF3O2	CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3	OMFRMAHOUUJSGP-ONQPXKCRSA-N	No	6	422.126	0
29922397	CEFPIROME			C22H22N6O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]	DKOQGJHPHLTOJR-XECLGWKCSA-N	No	0.9	514.109	0
29986472	UNII-U2368VVE7O			C26H41BrNO4+	CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C	DDHUTBKXLWCZCO-HJNYFJLDSA-N	No	5.4	510.222	1
29983087	26788-23-8			C19H26O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4OC)O	BCWZIZLVBYHFES-MPFBVMFSSA-N	No	4	302.188	0
29919046	N-Desmethylzolmitriptan	C18056		C15H19N3O2	CNCCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3	QGGCHSMZXKNGCK-GFCCVEGCSA-N	No	1.7	273.148	0
30032144	[(1,3-thiazol-2-yl)amino]thiourea			C4H6N4S2	C1=CSC(=N1)NNC(=S)N	AEQDNCTZAYWZAP-UHFFFAOYSA-N	No	0.8	174.003	0
31326668	ZINC23733536			C16H17NO3	CC1=CC(=CC=C1)OCCNC(=O)C2=CC=CC=C2O	FZCZQBLRONJALU-UHFFFAOYSA-N	No	3.4	271.121	0
34365085	l-Isoequilenin			C18H18O2	CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)O	PDRGHUMCVRDZLQ-FUHWJXTLSA-N	No	3.5	266.131	0
34174823	bufalin			C24H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	QEEBRPGZBVVINN-ONGIWDLKSA-N	No	3.2	386.246	0
35024498	11-Dehydro-txb2			C20H32O6	CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O	KJYIVXDPWBUJBQ-ZDDFUZLGSA-N	No	2.6	368.22	0
35021785	Prostaglandin E2 Ethanolamide		HMDB0013038	C22H37NO5	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)NCCO)O)O	GKKWUSPPIQURFM-XXHBNTRVSA-N	No	1.9	395.267	0
35023177	15(S)-15-methyl-PGF2alpha		HMDB0014573	C21H36O5	CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	DLJKPYFALUEJCK-WJDSMEDOSA-N	No	2.9	368.256	0
35024530	11-Dehydro-2,3-dinor-txb2			C18H28O6	CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCC(=O)O)O	PJAAKFHMQLYVGV-YCEKRRLLSA-N	No	1.9	340.189	0
35026534	CTK8F8494			C19H21N3O2	CC(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)NC3=NCCN3	SPGYSLWXEKMJAN-UHFFFAOYSA-N	No	3.2	323.163	0
35901875	SCHEMBL2264735			C18H16F3N7	C1CN(CCN1CC2=CC=C(C=C2)C#N)C3=NN4C(=NN=C4C(F)(F)F)C=C3	WGKJEPNCSMEMQS-UHFFFAOYSA-N	No	2.1	387.142	0
36142247	189298-40-6			C16H11ClN2O3	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O	XDDJGVMJFWAHJX-AWEZNQCLSA-N	No	3.3	314.046	0
36688149	(R)-carisoprodol			C12H24N2O4	CCCC(C)(COC(=O)N)COC(=O)NC(C)C	OFZCIYFFPZCNJE-GFCCVEGCSA-N	No	1.9	260.174	0
36689715	SCHEMBL928198			C23H30N2O	CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CC=C2)C3=CC=CC=C3	NGTVDHYUFBKWID-IBGZPJMESA-N	No	4.5	350.236	0
36690919	(R)-bevantolol			C20H27NO4	CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O	HXLAFSUPPDYFEO-QGZVFWFLSA-N	No	3	345.194	0
36689482	Brazilin			C16H14O5	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O	UWHUTZOCTZJUKC-HZPDHXFCSA-N	No	1.5	286.084	0
36688062	2-aminoadipate semialdehyde			C6H11NO3	C(CC=O)CC(C(=O)[O-])[NH3+]	GFXYTQPNNXGICT-YFKPBYRVSA-N	No	-2.6	145.074	0
36688091	L-hydroxyarginine			C6H15N4O3+	C(CC(C(=O)[O-])[NH3+])C[NH+]=C(N)NO	FQWRAVYMZULPNK-BYPYZUCNSA-O	No	-3.6	191.114	1
36691146	Trimethylcolchicinic acid methyl ether			C20H24NO5+	COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)[NH3+]	HFPMXDMZJUJZBX-AWEZNQCLSA-O	No	0.9	358.165	1
37888387	SCHEMBL156228			C17H14BrFN2O2	C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F	XDKCGKQHVBOOHC-KRWDZBQOSA-N	No	2.8	376.022	0
37888359	UNII-079O9GV92Z			C17H14Cl2N2O2	C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl	ZIXNZOBDFKSQTC-KRWDZBQOSA-N	No	3.2	348.043	0
37888689	FK 409			C8H13N3O4	CCC(=CC(=NO)C(=O)N)C(C)[N+](=O)[O-]	MZAGXDHQGXUDDX-HYQGBHKBSA-N	No	1.5	215.091	0
37888687	alpha-Fluoromethylhistidine			C7H10FN3O2	C1=C(NC=N1)CC(CF)(C(=O)[O-])[NH3+]	AJFGLTPLWPTALJ-SSDOTTSWSA-N	No	-2.4	187.076	0
37888353	Halofuginone			C16H17BrClN3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O	LVASCWIMLIKXLA-HUUCEWRRSA-N	No	1.4	413.014	0
38347607	Praeruptorin A			C21H22O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	XGPBRZDOJDLKOT-NXIDYTHLSA-N	No	3.1	386.137	0
38347601	Praeruptorin A			C21H22O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	XGPBRZDOJDLKOT-CIRUDOSSSA-N	No	3.1	386.137	0
38354488	NFAT-133			C17H24O3	CC1=CC(=C(C=C1)C(C)C(C(C)C(=O)C)O)C=CCO	FTTQBBNJVTYJPS-IVZWMNDCSA-N	No	2.2	276.173	0
38988963	UNII-WA7KSM894W			C9H13NO2	CC(CC1=CC(=C(C=C1)O)O)N	KSRGADMGIRTXAF-ZCFIWIBFSA-N	No	-0.5	167.095	0
38988602	6-Hydroxymelatoninsulfate			C13H15N2O6S-	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)[O-]	QQEILXDLZRLTME-UHFFFAOYSA-M	No	0.6	327.065	-1
38988396	Robenidine			C15H13Cl2N5	C1=CC(=CC=C1C=NNC(=NN=CC2=CC=C(C=C2)Cl)N)Cl	MOOFYEJFXBSZGE-QJUDHZBZSA-N	No	3.8	333.055	0
40467203	SCHEMBL614			C10H17NO2	CCC1(C(=O)C(CNC1=O)C)CC	SIDLZWOQUZRBRU-SSDOTTSWSA-N	No	0.8	183.126	0
40461270	UNII-0P1N1FSP2C			C13H13N3O3	C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N	GOTYRUGSSMKFNF-SNVBAGLBSA-N	No	-0.5	259.096	0
40462256	199463-33-7			C22H23FN4	CC1C2=CC=CC=C2CCN1C3=NC(=NC(=C3C)C)NC4=CC=C(C=C4)F	LECZXZOBEZITCL-INIZCTEOSA-N	No	5.3	362.191	0
40463419	UNII-1Q400DO6RT			C11H17NO	CC(CC1=CC=C(C=C1)OC)NC	UGFMBZYKVQSQFX-SECBINFHSA-N	No	2.3	179.131	0
40152690	SCHEMBL159461			C7H14N2O3	CC(=O)NC(CCCN)C(=O)O	JRLGPAXAGHMNOL-ZCFIWIBFSA-N	No	-4.8	174.1	0
40489058	SCHEMBL4424485			C7H15N3O2	CC(=NCCCC(C(=O)O)N)N	UYZFAUAYFLEHRC-ZCFIWIBFSA-N	No	-3.6	173.116	0
40454879	CHEMBL3127423			C14H14N4O2S	COC1=CC=CC(=C1)NC(=S)NNC(=O)C2=CC=NC=C2	CSNLUJBLISZGNT-UHFFFAOYSA-N	No	1.6	302.084	0
40469514	FLUDROCORTISONE ACETATE			C23H31FO6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	SYWHXTATXSMDSB-WIDHOSKQSA-N	No	1.7	422.21	0
40469496	Epilincomycin			C18H34N2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O	OJMMVQQUTAEWLP-AWPVFWJPSA-N	No	0.2	406.214	0
40469518	estradiol cypionate			C26H36O3	CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	UOACKFBJUYNSLK-SIBOWDGYSA-N	No	7.1	396.266	0
40473202	529-55-5			C21H22O10	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O	DLIKSSGEMUFQOK-RSXXEETQSA-N	No	0.6	434.121	0
40418938	trans-3'-hydroxycotinine			C10H12N2O2	CN1C(CC(C1=O)O)C2=CN=CC=C2	XOKCJXZZNAUIQN-RKDXNWHRSA-N	No	-0.9	192.09	0
40490656	8S,9R-EpETrE			C20H32O3	CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O	DBWQSCSXHFNTMO-ZZMPYBMWSA-N	No	5.4	320.235	0
40490664	11S,12R-EpETrE			C20H32O3	CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O	DXOYQVHGIODESM-LZXKBWHHSA-N	No	5.4	320.235	0
40424388	S-Allylcysteine			C6H11NO2S	C=CCSCC(C(=O)[O-])[NH3+]	ZFAHNWWNDFHPOH-YFKPBYRVSA-N	No	-1.4	161.051	0
40469423	hydrocortisone butyrate			C25H36O6	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	BMCQMVFGOVHVNG-ZLOBPOPUSA-N	No	3.2	432.251	0
40469526	DEXAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-ARBOEXFKSA-N	No	2.8	434.21	0
40425339	Acetaminophen mercapturate			C13H15N2O5S-	CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)[O-])NC(=O)C	DVPRQNKJGQEICH-JTQLQIEISA-M	No	0.8	311.07	-1
40482208	3319-31-1			C33H54O6	CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC	KRADHMIOFJQKEZ-GMQQYTKMSA-N	No	10.4	546.392	0
40473210	fumagillin			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-AFISTTPQSA-N	No	4	458.23	0
40469256	Diacetone-D-glucose, 98+%			C12H20O6	CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C	KEJGAYKWRDILTF-MQIGXGKASA-N	No	0	260.126	0
40484423	Bavachinin			C21H22O4	CC(=CCC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC=C(C=C3)O)OC)C	VOCGSQHKPZSIKB-HXUWFJFHSA-N	No	4.4	338.152	0
40473204	PLEUROMULIN			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-HXDNZQJBSA-N	No	3.5	378.241	0
40429053	Isosilybin			C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	FDQAOULAVFHKBX-YFJHUXEUSA-N	No	2.4	482.121	0
40579110	UNII-2P4MYW383P			C9H12FN	CC(CC1=CC=CC=C1F)N	GDSXNLDTQFFIEU-SSDOTTSWSA-N	No	1.8	153.095	0
40549038	2-n-Propylthiazolidine-4-carboxylic acid			C7H13NO2S	CCCC1NC(CS1)C(=O)O	QIJPWSGHURHDHJ-NTSWFWBYSA-N	No	-1	175.067	0
40690171	(E)-1-[4-(benzimidazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one			C25H22N2O4	COC1=CC(=CC(=C1OC)OC)C=CC(=O)C2=CC=C(C=C2)N3C=NC4=CC=CC=C43	KKNWHIVSLVQDFC-MDWZMJQESA-N	No	4.8	414.158	0
40566100	3-carboxy-4-methyl-5-propyl-2-furanpropanoate			C12H14O5-2	CCCC1=C(C(=C(O1)CCC(=O)[O-])C(=O)[O-])C	WMCQWXZMVIETAO-UHFFFAOYSA-L	No	3.2	238.084	-2
40559830	STERIGMATOCYSTIN			C18H12O6	COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O	UTSVPXMQSFGQTM-NTCNTBNZSA-N	No	3.4	324.063	0
40619124	(14alpha)-13-hydroxykaur-16-en-18-oic-acid			C20H29O3-	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)[O-]	QFVOYBUQQBFCRH-VQSWZGCSSA-M	No	4.4	317.212	-1
40565690	D-Galacturonolactone	C06430		C6H8O6	C(=O)C(C1C(C(C(=O)O1)O)O)O	UYUXSRADSPPKRZ-NEEWWZBLSA-N	No	-1.8	176.032	0
40846579	n-arachidonoylalanine			C23H37NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)C(=O)O	ZECSOKFEQQDUCP-GDYZQIPQSA-N	No	6	375.277	0
40537360	UNII-LM5584ER42			C23H30N2O	CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3	MLQRZXNZHAOCHQ-SIKLNZKXSA-N	No	4.5	350.236	0
40580543	UNII-4A93WO4Z3G			C23H32O4S	CC12CCC(=O)C=C1C(C(C3C2CCC4(C3CCC45CCC(=O)O5)C)SC)O	NWLBSWATTSRBOV-DFSNYPBXSA-N	No	2	404.202	0
40580660	N-Desmethylatomoxetine			C16H19NO	CC1=CC=CC=C1OC(CCN)C2=CC=CC=C2	QEXPFYRHIYKWEW-INIZCTEOSA-N	No	3.2	241.147	0
42104317	3'-Fluorothymidine			C10H13FN2O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)F	UXCAQJAQSWSNPQ-BWZBUEFSSA-N	No	-0.3	244.086	0
42105518	Vyvanse			C15H27N3O+2	CC(CC1=CC=CC=C1)NC(=O)C(CCCC[NH3+])[NH3+]	VOBHXZCDAVEXEY-JSGCOSHPSA-P	No	1.2	265.215	2
42064917	1,2-O-Isopropylidene-D-glucofuranose			C9H16O6	CC1(OC2C(C(OC2O1)C(CO)O)O)C	BGGCXQKYCBBHAH-FMGWEMOISA-N	No	-0.3	220.095	0
42607947	Poncirin			C28H34O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	NLAWPKPYBMEWIR-DOLAPEQGSA-N	No	-0.2	594.195	0
42598488	CHEMBL231470			C26H29NO7	CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC)C2=CC(=C3C(=C2)C(=NO3)OC)C	CHCMWDPILYOZGF-OCKHKDLRSA-N	No	5.5	467.194	0
42607520	75514-30-6			C15H12O5	C1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=CC(=C2)O)O	ZSMOFGFLBCKTKA-DAFODLJHSA-N	No	2.8	272.068	0
42637661	CHEMBL501633			C20H19ClN4	CN1CCN(CC1)C2=C3C4=CC=CC=C4NC3=NC5=C2C=C(C=C5)Cl	BODCYYPAWVCMPI-UHFFFAOYSA-N	No	4.6	350.13	0
42598720	CHEMBL475260			C25H25N3O6	CC1=C2C(=CC(=C1)C(=CCCN3CCOC3=O)C4=CC(=C5C(=C4)C(=NO5)OC)C)C(=NO2)OC	KQTPPDXXSDECOK-UHFFFAOYSA-N	No	5.3	463.174	0
42607502	Rolliniastatin-2			C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-KIKLSCMKSA-N	No	9.7	622.481	0
42638946	NA			C39H62N10O15	CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N	NJSODKGEFNFGRI-PJYAFMLMSA-N	No	-7.6	910.44	0
42626534	ornithinol			C5H14N2O	C(CC(CO)N)CN	UHHATRNUKJGRBN-YFKPBYRVSA-N	No	-1.6	118.111	0
42607966	Neoeriocitrin			C27H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	OBKKEZLIABHSGY-OKDLHEIRSA-N	No	-0.9	596.174	0
42598719	methyl 2-methoxy-5-[(Z)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-4-(2-oxooxazolidin-3-yl)but-1-enyl]-3-methyl-benzoate			C26H28N2O7	CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCN2CCOC2=O)C3=CC(=C4C(=C3)C(=NO4)OC)C	QETQHVAOQHNEDW-GXHLCREISA-N	No	5	480.19	0
42607691	Nothofagin			C21H24O10	C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)O)O)O	VZBPTZZTCBNBOZ-AKCZXNEISA-N	No	0.2	436.137	0
42607821	SCHEMBL2961146			C27H32O15	C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O	QVCQYYYTMIZOGK-HBPRQHIFSA-N	No	-1.8	596.174	0
42608095	Onysilin			C17H16O5	COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O)OC	FAUVORGACLCWKX-UHFFFAOYSA-N	No	3	300.1	0
42635150	SCHEMBL423127			C23H16N2O	C1=CC=C2C(=C1)C=C(N2)C3=CC(=CC=C3)C(=O)C4=CC5=CC=CC=C5N4	GRLFYBDTSHDAHS-UHFFFAOYSA-N	No	5.5	336.126	0
42609791	nicotinamide adenine dinucleotide phosphate			C21H26N7O17P3-2	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)[O-])O)O)O)C(=O)N	XJLXINKUBYWONI-NNYOXOHSSA-L	No	-7.3	741.06	-2
42610657	staurosporine			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-UAXGJYLHSA-N	No	3.2	466.2	0
42608884	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-VXTOCXBKSA-N	No	6.9	785.352	0
42608427	4-Hydroxy-3-nitrophenylacetate			C8H6NO5-	C1=CC(=C(C=C1CC(=O)[O-])[N+](=O)[O-])O	QBHBHOSRLDPIHG-UHFFFAOYSA-M	No	2.1	196.025	-1
42607972	Eriocitrin			C27H32O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	OMQADRGFMLGFJF-DSABKLTCSA-N	No	-1.4	596.174	0
42609610	SODIUM DEHYDROACETATE			C8H7NaO4	CC1=CC(=O)C(=C(C)[O-])C(=O)O1.[Na+]	DSOWAKKSGYUMTF-YJOCEBFMSA-M	Yes	NA	190.024	0
42552953	73049-73-7			C13H24O4	CCC(C)(CC)CCC(C(=O)OC)C(=O)OC	AIUDWMLXCFRVDR-UHFFFAOYSA-N	No	3.9	244.167	0
42552776	HYODEOXYCHOLIC ACID			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-HGDBMNFYSA-N	No	4.9	392.293	0
42609702	AEOL10150			C48H56Cl5MnN12	CCN1C=C[N+](=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=[N+](C=CN7CC)CC)C8=[N+](C=CN8CC)CC)C=C4)C9=[N+](C=CN9CC)CC)[N-]3)CC.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Mn+3]	XMYHQLIAYLLEKT-UHFFFAOYSA-I	Yes	NA	1032.254	0
42602778	Vanadyl acetylacetonate			C10H14O5V	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[O-2].[V+4]	NGEQJRJOXCQIKA-SUKNRPLKSA-L	Yes	NA	265.028	0
42608358	Fumonisin B3			C34H59NO14	CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	CPCRJSQNWHCGOP-STOIETHLSA-N	No	0.8	705.394	0
42607501	Rolliniastatin-1			C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-CHDRXMHHSA-N	No	9.7	622.481	0
42602260	AZD5363 RACEMATE			C21H25ClN6O2	C1CN(CCC1(C(=O)NC(CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4	JDUBGYFRJFOXQC-UHFFFAOYSA-N	No	1.7	428.173	0
42627642	H-4295			C17H27N3O6S	CC1C(C(=NC1C(C(C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C	CDYPSIIDXKMBLV-GSELCHTGSA-N	No	-2.8	401.162	0
42641861	1170613-55-4			C12H14FNO	CCC(=NO)C(=CC1=CC=C(C=C1)F)C	HKROEBDHHKMNBZ-CHBKHGQFSA-N	No	3.2	207.106	0
42608343	sphinga-4E,14Z-dienine			C18H35NO2	CCCC=CCCCCCCCCC=CC(C(CO)N)O	KWDXKYNWAKMLKK-YQDZIVAPSA-N	No	4.4	297.267	0
42622727	Cholestane-3,7,12,25-tetrol-3-glucuronide		HMDB0010355	C33H56O10	CC(CCCC(C)(C)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)O)C	FHOADKVSESICIH-YQDZQFSMSA-N	No	3.6	612.387	0
42631781	UNII-R8E4GUG6DQ			C24H25ClFN3O2	C1CN(CCN1CC2=CN=CC(=C2)C3=CC=C(C=C3)F)C4=C5C(=CC=C4)OCCO5.Cl	PAPGPUNOWOEIPA-UHFFFAOYSA-N	Yes	NA	441.162	0
42608155	Curcumenone			C15H22O2	CC(=C1CC2C(C2(CC1=O)C)CCC(=O)C)C	HUZJLWLCLJEXEL-JHIQODARSA-N	No	2.4	234.162	0
43834305	Ketanest			C13H17Cl2NO	C[NH2+]C1(CCCCC1=O)C2=CC=CC=C2Cl.[Cl-]	VCMGMSHEPQENPE-UHFFFAOYSA-N	Yes	NA	273.069	0
43834223	Ethmozine			C22H26ClN3O4S	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CC[NH+]4CCOCC4.[Cl-]	GAQAKFHSULJNAK-UHFFFAOYSA-N	Yes	NA	463.133	0
43835045	CALCIUM SACCHARATE			C6H8CaO8	C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O.[Ca+2]	UGZVNIRNPPEDHM-SBBOJQDXSA-L	Yes	NA	247.985	0
43811472	915923-94-3			C10H22N2O	CNCC1CCCN(C1)CCOC	PJCPPFOHZHGUJK-UHFFFAOYSA-N	No	0.4	186.173	0
43833377	Proflavine hemisulfate			C26H24N6O4S	C1=CC(=CC2=[NH+]C3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=[NH+]C3=C(C=CC(=C3)N)C=C21)N.[O-]S(=O)(=O)[O-]	YADYXCVYLIKQJX-UHFFFAOYSA-N	Yes	NA	516.158	0
43834572	5-Fluoro-2'-deoxyuridine			C9H11FN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O	ODKNJVUHOIMIIZ-JXBXZBNISA-N	No	-1.2	246.065	0
44258291	Integrin?		HMDB0029486	C21H20O6	CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)OC)C3=C(C=C(C=C3)O)O)C	CTCHDPAJHVDPRN-UHFFFAOYSA-N	No	3.9	368.126	0
44257207	Puerarin			C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	HKEAFJYKMMKDOR-SZSUEBNWSA-N	No	0	416.111	0
44147092	NA			C172H265N43O51	CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NCCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N	KAIWQAZASNVPLR-QCIJIYAXSA-N	No	-3.4	3749.95	0
44403751	UNII-6CT050X63M			C19H30O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C	NVKAWKQGWWIWPM-OPAYZWDASA-N	No	3.7	290.225	0
44228659	CHEMBL181459			C21H25N3O4	C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NC2=CC=CC=C2C(=O)NO	WRXIPQCKJYKVSR-UHFFFAOYSA-N	No	3	383.185	0
44258797	SCHEMBL23898			C21H20O11	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	JPUKWEQWGBDDQB-ZVIPYZFUSA-N	No	0.7	448.101	0
44483359	BDBM108060			C15H14O3	CC(=CCC1C(=O)C2=CC=CC=C2C(=O)C1=O)C	KBTHDLHMTHCIHG-UHFFFAOYSA-N	No	2.9	242.094	0
44483269	BDBM16301			C22H19ClO3	C1CC(CCC1C2C(=O)C3=CC=CC=C3C(=O)C2=O)C4=CC=C(C=C4)Cl	UYFLKEIEOREOFC-UHFFFAOYSA-N	No	5.5	366.102	0
44387838	CHEMBL369297			C6H13NO4	C1C(C(C(C(N1)CO)O)O)O	LXBIFEVIBLOUGU-FSIIMWSLSA-N	No	-2.3	163.084	0
44483253	CHEBI:91520			C20H20N2O3	CC(=O)C1C(=O)C2C3C(CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C	TZCOBUQKVNFIQF-ARUUDZKJSA-N	No	2	336.147	0
44259136	Quercetin 3-beta-D-glucoside			C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	OVSQVDMCBVZWGM-ZVIPYZFUSA-N	No	0.4	464.095	0
44224222	SB18940			C29H35N3O4	CN(C)CCOC1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)C3=CC=CC=C3	XWEMGJQQCSSGPN-BDYUSTAISA-N	No	3.9	489.263	0
44331923	CHEMBL318707			C24H29FO4	CC(C)C1=CC(=C(C(=C1)C2=CC=C(C=C2)F)OCC3CC(CC(=O)O3)O)C(C)C	JMEOINPEUMGNEF-FIWHBWSRSA-N	No	5.3	400.205	0
44457547	MMXF			C45H76N2O34	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O	UDCWMKJVKMPGDB-MYQRWESPSA-N	No	-13.2	1188.428	0
44259823	SCHEMBL2139530			C24H26O13	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC)O	GGMCFLXPZMBJMV-NIZXRZDQSA-N	No	1	522.137	0
44259712	Myricetin 3,3',5'-trimethyl ether			C18H16O8	COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC	PLORYRPFPGAIDS-UHFFFAOYSA-N	No	2.8	360.085	0
44288562	NA			C10H11ClN4O2	C1CC(OC1CO)N2C=NC3=C2N=CN=C3Cl	HYFBPEGMDSQUBT-PKPIPKONSA-N	No	-0.2	254.057	0
44257663	Schaftoside			C26H28O14	C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	MMDUKUSNQNWVET-ICQLDYLPSA-N	No	-2.2	564.148	0
44140606	5-(N-hexadecanoyl)aminofluorescin			C36H43NO6	CCCCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O	NIOAQWNBYGPMHJ-UHFFFAOYSA-N	No	8.9	585.309	0
44327160	CHEMBL96892			C17H25N3O	C1CC(N(C1)C(=O)CNC2C3CC4CC(C3)CC2C4)C#N	HKBSINOBYAPKIH-RWUOKQAASA-N	No	2	287.2	0
44126037	CHEMBL2172277			C29H37N5O9	CCOC(=O)C1(CCC1)OC2=CC(=NN2C3=CC=CC=C3)C(=O)NC(CCC(=O)O)C(=O)N4CCN(CC4)C(=O)OCC	HPSHQEAEJMOGDO-NRFANRHFSA-N	No	2.3	599.259	0
44269128	CHEMBL267801			C10H11FN2	CC1=C(C=C(C=C1)C2=NCCN2)F	KALBCZISKISWJH-UHFFFAOYSA-N	No	1.3	178.091	0
44364632	SCHEMBL159246			C24H26N2O7	C1CC2=CC=CC=C2N(C(=O)C1NC(CCC3=CC=CC=C3)C(=O)OCC(=O)O)CC(=O)O	DFPLQQJLGIWXRD-OALUTQOASA-N	No	0.5	454.174	0
44237188	CHEBI:53508			C15H11I4NO7S	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I)I)CC(C(=O)O)N	QYXIJUZWSSQICT-UHFFFAOYSA-N	No	1.8	856.644	0
44258292	C26H28O6			C26H28O6	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC)C	AAXZLRPBJQFZQA-UHFFFAOYSA-N	No	5.9	436.189	0
44428105	SCHEMBL636021			C46H65N15O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	KBZOIRJILGZLEJ-NURBIKNLSA-N	No	-4.8	1083.438	0
44134486	SCHEMBL928251			C22H27N5O4	CC1(C(C(C2=C(O1)C=CC(=C2)N)NC(=NCC3=CC=CC=C3)NC#N)O)C(OC)OC	OZHUPJHJQIEDFA-UHFFFAOYSA-N	No	1.8	425.206	0
44328885	CHEMBL99886			C9H11IN2O	C1CNC1COC2=CC(=CN=C2)I	RKVRGRXOYDTUEY-UHFFFAOYSA-N	No	1.2	289.992	0
44258935	Kaempferitrin			C27H30O14	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	PUPKKEQDLNREIM-YMCFDUETSA-N	No	-0.1	578.164	0
44257021	LMPK12010418			C30H37O17+	COC1=CC2=[O+]C(=C(C=C2C(=C1)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)OC	TVLYGBFZDPPZFR-VKVFTPSKSA-O	No	NA	669.203	1
44483281	CHEMBL3188521			C28H22Cl3NO4	CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)C=CC4=CC(=CC=C4)C(=O)O)Cl	BYTNEISLBIENSA-UHFFFAOYSA-N	No	8.3	541.061	0
44259219	Miquelianin			C21H18O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	DUBCCGAQYVUYEU-ROQVLGAUSA-N	No	0.6	478.075	0
44150132	Mn-Hdms			C10H18O4S2	CCCCCCOC(=O)C(C(C(=O)O)S)S	PPPNQCNJIQPNOZ-SFYZADRCSA-N	No	2.7	266.065	0
44297956	CHEMBL52351			C10H14N4O2	CC(C)C(C)C1=NC2=C(N1)C(=O)NC(=O)N2	CVZFCYNXHHKSGF-UHFFFAOYSA-N	No	1.2	222.112	0
44263861	CHEBI:53458			C34H58N2O26	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)NC(=O)C)O	ZTOKCBJDEGPICW-MYRNNJPSSA-N	No	-10.6	910.328	0
44394202	CHEMBL183107			C16H20N4O2S	CN1C(=NC2CCCC(C2)O)SC(=N1)C3=CC=C(C=C3)C(=O)N	QHNOASMPSYWQOJ-UHFFFAOYSA-N	No	1.8	332.131	0
44246135	CHEMBL573599			C12H15N3O	CCCC=CC=NNC(=O)C1=CC=NC=C1	DGWGOFAOVAFLLG-DLBFRJOTSA-N	No	1.9	217.122	0
44257341	SCHEMBL241735			C22H22O11	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O	CNOURESJATUGPN-XYXHFWQLSA-N	No	0.8	462.116	0
44251060	SCHEMBL3248111			C25H17ClO7	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(C(=CC=C4)CCl)C(=O)O3)C5=C(O2)C=C(C=C5)OC(=O)C	HXPGJOKQTAYFFO-UHFFFAOYSA-N	No	4	464.066	0
44259164	Manghaslin			C33H40O20	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O	HKNBJSRIYRDSLB-IFUHKQRRSA-N	No	-2.4	756.211	0
44258316	Swertisin			C22H22O10	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O	ABRULANJVVJLFI-NOYZTADKSA-N	No	0.5	446.121	0
44259230	SCHEMBL1155662			C21H20O12	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	OIUBYZLTFSLSBY-CHJOGEPZSA-N	No	0.4	464.095	0
44176227	4-Tetradecanamidobenzylphosphonic acid			C21H36NO4P	CCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)CP(=O)(O)O	OUXAHVRWFHOKHY-UHFFFAOYSA-N	No	5.3	397.238	0
44375207	CHEMBL355598			C23H30O2	CCCCCC#CC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C)C(=C1)O	PYCLMAJRHLLHNO-UHFFFAOYSA-N	No	6.1	338.225	0
44153791	UNII-6JUA5M5RFV			C16H18ClN3S	CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)C#N)N.Cl	NGUQWWFTYNJBAF-UHFFFAOYSA-N	Yes	NA	319.091	0
44263378	Tauroursocholic acid			C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	WBWWGRHZICKQGZ-FREJXKSPSA-N	No	2.2	515.292	0
44357099	SCHEMBL1152023			C22H26F2NO+	C[N+]1(C2CCC1CC(C2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C	ISWOZYSXNVNFIH-UHFFFAOYSA-N	No	4.7	358.198	1
44257279	Genistein 7,4'-bis(O-glucosylapioside)			C37H46O23	C1C(C(C(O1)OC2=CC=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)OC5C(C(CO5)(COC6C(C(C(C(O6)CO)O)O)O)O)O)O)(COC7C(C(C(C(O7)CO)O)O)O)O	LOSLKNDENQPHQW-MOQNAXLHSA-N	No	-4.5	858.243	0
44483333	N-Arachidonoyl-GABA (NA-GABA)			C24H39NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC(=O)O	JKUDIEXTAYKJNX-UHFFFAOYSA-N	No	5.9	389.293	0
44284670	Arteether			C17H28O5	CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C	NLYNIRQVMRLPIQ-LCAQWSNOSA-N	No	3.4	312.194	0
44259365	LMPK12112350			C34H42O20	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O	POMAQDQEVHXLGT-CBEPAHTESA-N	No	-2.1	770.227	0
44243542	Isonicotinoyl hydrazone of tetradecanal			C20H33N3O	CCCCCCCCCCCCCC=NNC(=O)C1=CC=NC=C1	JYAFBGRTUWUWCD-CJLVFECKSA-N	No	6.3	331.262	0
44259441	SCHEMBL226023			C21H20O12	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O	DCYOADKBABEMIQ-JKLLYOAQSA-N	No	0.5	464.095	0
657218	Tyr-pro-leu-gly-NH2			C22H33N5O5	CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)N	FEARKJXFXOBPLB-BZSNNMDCSA-N	No	0	447.248	0
2216	apraclonidine	"C07668;D07461"	HMDB0015099	C9H10Cl2N4	C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl	IEJXVRYNEISIKR-UHFFFAOYSA-N	No	1.3	244.028	0
51763	APRACLONIDINE HYDROCHLORIDE	D01008		C9H11Cl3N4	C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl.Cl	OTQYGBJVDRBCHC-UHFFFAOYSA-N	Yes	NA	280.005	0
24750	2-(DODECYLOXY)ETHANOL	"D01539;D01993"		C14H30O2	CCCCCCCCCCCCOCCO	SFNALCNOMXIBKG-UHFFFAOYSA-N	No	5.1	230.225	0
10255	kainic acid	C12819		C10H15NO4	CC(=C)C1CNC(C1CC(=O)O)C(=O)O	VLSMHEGGTFMBBZ-OOZYFLPDSA-N	No	-1.8	213.1	0
130829	O-Demethyltramadol			C15H23NO2	CN(C)CC1CCCCC1(C2=CC(=CC=C2)O)O	UWJUQVWARXYRCG-UHFFFAOYSA-N	No	2.3	249.173	0
132156	S 9977			C20H34ClN7O3	CCN(CC)C(=O)N1CCN(CC1)CCCC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C.Cl	GVHZRDKDUVIRNY-UHFFFAOYSA-N	Yes	NA	455.241	0
65892	Camonagrel			C15H16N2O3	C1CC2=C(C1C(=O)O)C=CC(=C2)OCCN3C=CN=C3	IRWWXLHSNMVHNY-UHFFFAOYSA-N	No	1.5	272.116	0
3000226	fusidic acid	"C06694;D04281"	HMDB0015570	C31H48O6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C	IECPWNUMDGFDKC-MZJAQBGESA-N	No	5.5	516.345	0
73491	Fosfomycin disodium	D02188		C3H5Na2O4P	CC1C(O1)P(=O)([O-])[O-].[Na+].[Na+]	QZIQJIKUVJMTDG-JSTPYPERSA-L	Yes	NA	181.972	0
6087	methicillin	C07177	HMDB0015541	C17H20N2O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C	RJQXTJLFIWVMTO-TYNCELHUSA-N	No	1.2	380.104	0
22251	2-phenyl-3,4-dihydro-2H-thiochromene			C15H14S	C1CC2=CC=CC=C2SC1C3=CC=CC=C3	NRYGFMAOIPXXBW-UHFFFAOYSA-N	No	4.4	226.082	0
123228	5231-87-8			C8H10O4	CCOC1=C(C(=O)C1=O)OCC	DFSFLZCLKYZYRD-UHFFFAOYSA-N	No	0.7	170.058	0
729859	N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide			C16H13ClF3NO2	CCOC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F	YDXZSNHARVUYNM-UHFFFAOYSA-N	No	4.6	343.059	0
5054	resorcinol	"C01751;D00133"	HMDB0032037	C6H6O2	C1=CC(=CC(=C1)O)O	GHMLBKRAJCXXBS-UHFFFAOYSA-N	No	0.8	110.037	0
2369	betaxolol	"C06849;D07526"	HMDB0014341	C18H29NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O	NWIUTZDMDHAVTP-UHFFFAOYSA-N	No	2.8	307.215	0
3372	FLUPHENAZINE	"C07010;D07977"	HMDB0014761	C22H26F3N3OS	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	PLDUPXSUYLZYBN-UHFFFAOYSA-N	No	4.4	437.175	0
5355	sulpiride	D01226	HMDB0014535	C15H23N3O4S	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC	BGRJTUBHPOOWDU-UHFFFAOYSA-N	No	0.6	341.141	0
14671056	Methylphosphonate			CH3O3P-2	CP(=O)([O-])[O-]	YACKEPLHDIMKIO-UHFFFAOYSA-L	No	-1.8	93.982	-2
83952	Erythromycylamine			C37H70N2O12	CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)N)C)O)(C)O	XCLJRCAJSCMIND-JCTYMORFSA-N	No	3.5	734.493	0
23676814	Penicillin V potassium	D00497		C16H17KN2O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+]	HCTVWSOKIJULET-LQDWTQKMSA-M	Yes	NA	388.05	0
66117	Adipic dihydrazide			C6H14N4O2	C(CCC(=O)NN)CC(=O)NN	IBVAQQYNSHJXBV-UHFFFAOYSA-N	No	-2.1	174.112	0
11765	Ethidium chloride			C21H20ClN3	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Cl-]	BITVSRNAFFZUFW-UHFFFAOYSA-N	Yes	NA	349.135	0
122239	dansylsarcosine			C15H18N2O4S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N(C)CC(=O)O	BRLJKBOXIVONAG-UHFFFAOYSA-N	No	2.2	322.099	0
13243	4-Nitrophenyl acetate			C8H7NO4	CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]	QAUUDNIGJSLPSX-UHFFFAOYSA-N	No	1.5	181.038	0
68601	Medetomidine hydrochloride	D04883		C13H17ClN2	CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C.Cl	VPNGEIHDPSLNMU-UHFFFAOYSA-N	Yes	NA	236.108	0
23670192	Ceftiofur sodium			C19H16N5NaO7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]	RFLHUYUQCKHUKS-YDLOHEMZSA-M	Yes	NA	545.011	0
62080	Octyl D-glucopyranoside			C14H28O6	CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O	HEGSGKPQLMEBJL-RQICVUQASA-N	No	1.4	292.189	0
24820487	87600-98-4			C5H2Cl2N2O2	C1=NC(=C(C(=N1)Cl)C(=O)O)Cl	KGBLYFGHJNGQBK-UHFFFAOYSA-N	No	1.7	191.949	0
10850	Tricaprylin	"C13044;D01587"	HMDB0011187	C27H50O6	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	VLPFTAMPNXLGLX-UHFFFAOYSA-N	No	8.9	470.361	0
4402	N6-Cyclopentyladenosine			C15H21N5O4	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SQMWSBKSHWARHU-UHFFFAOYSA-N	No	0.9	335.159	0
5353365	8-(3-Chlorostyryl)caffeine			C16H15ClN4O2	CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C=CC3=CC(=CC=C3)Cl	WBWFIUAVMCNYPG-BQYQJAHWSA-N	No	2.5	330.088	0
34359	carbidopa		HMDB0014336	C10H14N2O4	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN	TZFNLOMSOLWIDK-JTQLQIEISA-N	No	-2.2	226.095	0
66264	DEXFENFLURAMINE HYDROCHLORIDE	D03713		C12H17ClF3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F.Cl	ZXKXJHAOUFHNAS-FVGYRXGTSA-N	Yes	NA	267.1	0
66449	Tyramine hydrochloride			C8H12ClNO	C1=CC(=CC=C1CCN)O.Cl	RNISDHSYKZAWOK-UHFFFAOYSA-N	Yes	NA	173.061	0
6081	METHOXAMINE HYDROCHLORIDE	D01020		C11H18ClNO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)N.Cl	YGRFXPCHZBRUKP-UHFFFAOYSA-N	Yes	NA	247.098	0
5086465	thioglycolate			C2H3O2S-	C(C(=O)[O-])S	CWERGRDVMFNCDR-UHFFFAOYSA-M	No	0.8	90.985	-1
5092	rolipram	D01783		C16H21NO3	COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3	HJORMJIFDVBMOB-UHFFFAOYSA-N	No	2.2	275.152	0
5281303	azadirachtin	C08748		C35H44O16	CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	FTNJWQUOZFUQQJ-NDAWSKJSSA-N	No	-0.6	720.263	0
10098911	MIMIC A			C28H36N2O9	CC(=CC(C(C(=O)OC1CC2C(C=CC(=O)N2C1)OC(=O)C3=CC(=CC=C3)OC)O)NC(=O)OC(C)(C)C)C	HOMTUYSWHVRGFX-QMDPOKHVSA-N	No	3.2	544.242	0
15068212	NPI-31G			C21H20O10	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3OC4C(C(C(C(O4)CO)O)O)O)O)O	RIQBSCOBOICSFR-OACYRQNASA-N	No	0.3	432.106	0
72304	Isoflavone	C00799		C15H10O2	C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O	GOMNOOKGLZYEJT-UHFFFAOYSA-N	No	3.2	222.068	0
65057	Diphenylcyclopropenone			C15H10O	C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3	HCIBTBXNLVOFER-UHFFFAOYSA-N	No	3.3	206.073	0
91932558	Alofilcon A			C37H54N4O12	CC(=C)C(=O)OC.CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C.C=CCN1C(=O)N(C(=O)N(C1=O)CC=C)CC=C.C=CN1CCCC1=O	SUWJNIZMXTZZLT-UHFFFAOYSA-N	Yes	NA	746.374	0
60594	ENALKIREN	"C07466;D03738"		C35H56N6O6	CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=C(C=C3)OC)NC(=O)CC(C)(C)N)O)O	KQXVERRYBYGQJZ-WRPDIKACSA-N	No	3.6	656.426	0
5733	zomepirac			C15H14ClNO3	CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl	ZXVNMYWKKDOREA-UHFFFAOYSA-N	No	2.8	291.066	0
8371	Chloranil	C18933		C6Cl4O2	C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl	UGNWTBMOAKPKBL-UHFFFAOYSA-N	No	3.4	245.862	0
11032146	Tetrachloro-1,4-benzosemiquinone			C6HCl4O2	C1(=C(C(=C(C(=C1Cl)Cl)[O])Cl)Cl)O	PULJVMRUUMIRQC-UHFFFAOYSA-N	No	4.1	246.87	0
73252	o-Chloranil			C6Cl4O2	C1(=C(C(=O)C(=O)C(=C1Cl)Cl)Cl)Cl	VRGCYEIGVVTZCC-UHFFFAOYSA-N	No	2.7	245.862	0
60823	atorvastatin	"C06834;D07474"	HMDB0005006	C33H35FN2O5	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	XUKUURHRXDUEBC-KAYWLYCHSA-N	No	5	558.253	0
3034010	orlistat	D04028	HMDB0015215	C29H53NO5	CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O	AHLBNYSZXLDEJQ-FWEHEUNISA-N	No	10	495.392	0
71616	Voriconazole	"C07622;D00578"	HMDB0014720	C16H14F3N5O	CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	BCEHBSKCWLPMDN-MGPLVRAMSA-N	No	1.5	349.115	0
6442661	MPAG			C23H28O12	CC1=C(C(=C(C2=C1COC2=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)CC=C(C)CCC(=O)O)OC	BYFGTSAYQQIUCN-HGIHDBQLSA-N	No	1.1	496.158	0
204080	1,2(4)-Topaminequinone			C8H9NO3	C1=C(C(=CC(=O)C1=O)O)CCN	LOQIYGRWRPVFQX-UHFFFAOYSA-N	No	-1.4	167.058	0
8330	TECNAZENE	C18897	HMDB0031808	C6HCl4NO2	C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl	XQTLDIFVVHJORV-UHFFFAOYSA-N	No	3.9	260.873	0
5282365	11-Ketotestosterone	C14256		C19H26O3	CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4O)C	WTPMRQZHJLJSBO-XQALERBDSA-N	No	2	302.188	0
57499815	cortisol lactate			C24H34O8	CC(C(=O)OC1CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3O)C)(C(=O)CO)O)C)O	NFYZAKGWXWXXME-JAJGJPGLSA-N	No	1	450.225	0
299	chlordecone	C01792	HMDB0059603	C10Cl10O	C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl	LHHGDZSESBACKH-UHFFFAOYSA-N	No	3.9	489.678	0
3032552	Nitrogen dioxide			NO2	N(=O)[O]	JCXJVPUVTGWSNB-UHFFFAOYSA-N	No	-0.3	45.993	0
25043	4-Chloro-7-nitrobenzofurazan			C6H2ClN3O3	C1=C(C2=NON=C2C(=C1)Cl)[N+](=O)[O-]	IGHBXJSNZCFXNK-UHFFFAOYSA-N	No	1.6	198.978	0
5282199	teprenone	C13297		C23H38O	CC(=CCCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C)C	HUCXKZBETONXFO-NJFMWZAGSA-N	No	7.4	330.292	0
135399235	zaprinast			C13H13N5O2	CCCOC1=CC=CC=C1C2=NC3=NNN=C3C(=O)N2	REZGGXNDEMKIQB-UHFFFAOYSA-N	No	1.6	271.107	0
71587158	a-Trisaccharide			C20H35NO15	CC1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)O)O	FLZWAAFMRTZQGV-ULZIYQADSA-N	No	-6.1	529.201	0
73427338	forssman hapten			C54H95N3O28	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)NC(=O)C)O)O)O)O)O)NC(=O)C)O	FYTXBTYBAOKUOU-LDCXYBPGSA-N	No	-3.5	1233.61	0
16040232	FORSMANN ANTIGEN			C16H28N2O11	CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)O)NC(=O)C)CO)O)O	FJGXDMQHNYEUHI-LRFIHEIOSA-N	No	-4.2	424.169	0
3048092	IN 208			C25H39Br2N3	CC1=[N+](C=CC2=C1NC3=CC=CC=C23)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]	MSUZDIXYMRZTPO-UHFFFAOYSA-M	Yes	NA	541.149	0
164912	Tetraphenylphosphonium	C11152		C24H20P+	C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4	USFPINLPPFWTJW-UHFFFAOYSA-N	No	5	339.13	1
2724163	Tetraphenylphosphonium bromide			C24H20BrP	C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]	BRKFQVAOMSWFDU-UHFFFAOYSA-M	Yes	NA	418.049	0
53240376	Gd-EOB-DTPA			C23H28GdN3Na2O11	CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Gd+3]	SLYTULCOCGSBBJ-FCQHKQNSSA-I	Yes	NA	726.076	0
135445691	Clozapine N-oxide		HMDB0060900	C18H19ClN4O	C[N+]1(CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)[O-]	OGUCZBIQSYYWEF-UHFFFAOYSA-N	No	2.5	342.125	0
2274	aztreonam			C13H17N5O8S2	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N	WZPBZJONDBGPKJ-UHFFFAOYSA-N	No	0.3	435.052	0
6435415	Cilastatin	"C01675;D07698"	HMDB0015535	C16H26N2O5S	CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C	DHSUYTOATWAVLW-WFVMDLQDSA-N	No	-1	358.156	0
441306	netilmicin	"C07657;D08268"		C21H41N5O7	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N	CIDUJQMULVCIBT-MQDUPKMGSA-N	No	-4.2	475.301	0
51081	Pefloxacin	D02306	HMDB0014630	C17H20FN3O3	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O	FHFYDNQZQSQIAI-UHFFFAOYSA-N	No	0.3	333.149	0
1978	acebutolol	"C06803;D02338"	HMDB0015324	C18H28N2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C	GOEMGAFJFRBGGG-UHFFFAOYSA-N	No	1.7	336.205	0
162180	62498-67-3	C16608	"HMDB0014021;HMDB0060576"	C19H19FN2O	CNCCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F	PTJADDMMFYXMMG-UHFFFAOYSA-N	No	2.8	310.148	0
66861867	3,5,3-triiodothyronine			C15H14I3NO4	C1C(=CC(=C(C1(I)I)OC2=CC=C(C=C2)O)I)CC(C(=O)O)N	QHCUFBJTNREJPR-LBPRGKRZSA-N	No	0.8	652.806	0
4409	nabumetone	D00425	HMDB0014604	C15H16O2	CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC	BLXXJMDCKKHMKV-UHFFFAOYSA-N	No	3.1	228.115	0
5280440	Tylosin	"C01457;D02490"		C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-VMXQISHHSA-N	No	1	915.519	0
12082850	3h-cyclosporin			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-BYSMHJLCSA-N	No	7.5	1201.841	0
3883	lansoprazole	D00355	HMDB0005008	C16H14F3N3O2S	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F	MJIHNNLFOKEZEW-UHFFFAOYSA-N	No	2.8	369.076	0
3357	fleroxacin	"C13179;D01716"		C17H18F3N3O3	CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F	XBJBPGROQZJDOJ-UHFFFAOYSA-N	No	-0.1	369.13	0
6758	rotenone	C07593	HMDB0034436	C23H22O6	CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC	JUVIOZPCNVVQFO-HBGVWJBISA-N	No	4.1	394.142	0
11136	PCMBS			C6H5ClHgO3S	C1=CC(=CC=C1S(=O)(=O)O)[Hg]Cl	XXEBDPRHFAWOND-UHFFFAOYSA-M	No	NA	393.935	0
4628	oxolinic acid	"C11342;D02301"		C13H11NO5	CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O	KYGZCKSPAKDVKC-UHFFFAOYSA-N	No	-0.2	261.064	0
994	DL-PHENYLALANINE	C02057		C9H11NO2	C1=CC=C(C=C1)CC(C(=O)O)N	COLNVLDHVKWLRT-UHFFFAOYSA-N	No	-1.5	165.079	0
129638021	lactate oxygen			C6H10O7	CC(C(=O)OOOC(=O)C(C)O)O	RWWLRTHEOGVCDK-UHFFFAOYSA-N	No	-0.3	194.043	0
5282183	indometacin farnesil	D01565		C34H40ClNO4	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C	CFIGYZZVJNJVDQ-LMJOQDENSA-N	No	9.8	561.265	0
38853	methyldopa	"C07194;D08205"	HMDB0011754	C10H13NO4	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N	CJCSPKMFHVPWAR-JTQLQIEISA-N	No	-1.9	211.084	0
8759	Edetate disodium	D03945		C10H14N2Na2O8	C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+]	ZGTMUACCHSMWAC-UHFFFAOYSA-L	Yes	NA	336.055	0
135449338	Centpiperalone			C14H18N4O3	CC(=O)O.C1CN(CCN1)C2=NC3=CC=CC=C3C(=O)N2	NGEOOZRNZHUVFZ-UHFFFAOYSA-N	Yes	NA	290.138	0
131750176	Ectoapyrase			C221H342N54O61	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NCC(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC5=CC=CC=C5)C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CCCCN)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)N	VQPIHIGAMRSAAN-WMUFLLRFSA-N	No	-12.2	4730.539	0
56842075	Rhodostomin			C291H458N96O100S13	CCC(C)C1C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(CSSCC3C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CC(C)C)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C6CSSCC(C(=O)NC(C(=O)NC7CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6)C(C)O)C)C)CC(=O)O)NC(=O)C(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CCCCN)C)CCCNC(=N)N)CO)CC8=CC=CC=C8)CCCCN)NC(=O)C(NC(=O)C(NC4=O)CCC(=O)O)CCC(=O)N)NC(=O)C9CCCN9C(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC7=O)CO)CO)CCC(=O)O)CC(=O)N)CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)CN)CCCCN)CC(C)C)CCCNC(=N)N)C)CCC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC2=O)CCCNC(=N)N)C(C)CC)CCCNC(=N)N)CC(=O)O)CCSC)CC(=O)O)CC(=O)O)CCCNC(=N)N)C(C)O)CCC(=O)N)CO)C)CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC1=CN=CN1)C(=O)O	ZTYNVDHJNRIRLL-FWZKYCSMSA-N	No	-43.5	7316.017	0
123811	Gly-arg-gly-asp-ser			C17H30N8O9	C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)CN)CN=C(N)N	RGNVSYKVCGAEHK-GUBZILKMSA-N	No	-7.9	490.214	0
135398747	pralidoxime	C07400	HMDB0014871	C7H9N2O+	C[N+]1=CC=CC=C1C=NO	JBKPUQTUERUYQE-UHFFFAOYSA-O	No	1	137.071	1
44243540	Isonicotinoyl hydrazone of 2-Propyl-2-heptanal			C16H23N3O	CCCCC=C(CCC)C=NNC(=O)C1=CC=NC=C1	QDPVUXPXQYPIIS-VHQTWSSFSA-N	No	3.8	273.184	0
44428467	Guanidine, N-1H-indol-3-yl-			C9H10N4	C1=CC=C2C(=C1)C(=CN2)N=C(N)N	IYURSJJRDFNYKA-UHFFFAOYSA-N	No	1.1	174.091	0
44263864	MMF(3)			C40H68N2O30	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O	MTUCPVGHGILPNY-JSZKFYPPSA-N	No	-11.7	1056.386	0
44153662	SCHEMBL77832			C10H17N2O14P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	NHVNXKFIZYSCEB-SPDVFEMOSA-N	No	-5	481.989	0
44257699	Isoschaftoside			C26H28O14	C1C(C(C(C(O1)C2=C(C3=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)OC(=CC3=O)C5=CC=C(C=C5)O)O)O)O)O	OVMFOVNOXASTPA-ICQLDYLPSA-N	No	-2.2	564.148	0
44258913	Afzelin			C21H20O10	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O	SOSLMHZOJATCCP-QNGDYPQESA-N	No	1.2	432.106	0
44258019	Narcissin			C28H32O16	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O	UIDGLYUNOUKLBM-LQBNSVKOSA-N	No	-1	624.169	0
44258170	Scoparin			C22H22O11	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	YXHFXGHAELQJGK-OEMYLOCWSA-N	No	0.2	462.116	0
44182398	EMD638683			C18H18F2N2O4	CCC1=C(C=CC(=C1C)O)C(=O)NNC(=O)C(C2=CC(=CC(=C2)F)F)O	SSNAPUUWBPZGOY-UHFFFAOYSA-N	No	2.8	364.123	0
44240544	Tetrakis(3,5-dicarboxyphenyl)porphyrin			C52H30N4O16	C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=CC(=CC(=C6)C(=O)O)C(=O)O)C7=CC(=CC(=C7)C(=O)O)C(=O)O)C8=CC(=CC(=C8)C(=O)O)C(=O)O)C=C3)C9=CC(=CC(=C9)C(=O)O)C(=O)O	YVFJQTIHIUPFOR-UHFFFAOYSA-N	No	6.6	966.166	0
44246137	CHEMBL573832			C18H19N3O3	CCOC(=O)CC(=NNC(=O)C1=CC=NC=C1)CC2=CC=CC=C2	IAAKBJOQJDKPLT-CAPFRKAQSA-N	No	2.3	325.143	0
44199427	SCHEMBL517523			C19H17N5O2	C1C(CN1C(=O)NC2=NN=CC=C2)OC3=NC=C(C=C3)C4=CC=CC=C4	VSQUREFTKYDATG-UHFFFAOYSA-N	No	1.8	347.138	0
44257344	Irisolidone 7-O-glucoside			C23H24O11	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O	XKNZYDKRYPYTHS-ZVIVNLKOSA-N	No	1.2	476.132	0
44433047	CHEMBL391935			C32H38ClN3O	CC1=CC=CC=C1C2CCCN(C2)CC3=CC=C(C=C3)C(=O)N(CCC4=CC=CC=C4Cl)C5CCNC5	PHVXTQIROLEEDB-UHFFFAOYSA-N	No	6.2	515.27	0
44416268	CHEMBL215513			C27H37N7O6	C1=CC=C(C=C1)CC(C(=O)NCCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)N	XNBYETXMULNTPG-FKBYEOEOSA-N	No	-2.6	555.281	0
44263342	NA		HMDB0004031	C20H28O4	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)O)C)O	XEFVQCSDIKHROY-CAPFDLLWSA-N	No	2.2	332.199	0
44246136	CHEMBL574019			C13H17N3O	CCCCC=CC=NNC(=O)C1=CC=NC=C1	XJJPANZPYGMYDE-LODDJISYSA-N	No	2.4	231.137	0
44229628	SCHEMBL775094			C22H24O9	COC1=CC=CC(=C1OC)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC	DGPHAUBUAGDZCS-UHFFFAOYSA-N	No	3.2	432.142	0
44140589	calcein red-orange			C35H42BF2N5O13	[B-]1(N2C(=CC=C2CCC(=O)NCCCCC(C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)C=C3[N+]1=C(C=C3)C4=CC=CN4)(F)F	WFHBUNFOPLJWOX-UHFFFAOYSA-N	No	NA	789.284	0
44257157	SCHEMBL2576454			C21H24O13	C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	XCZZWPJIGBONJX-LRJZKLSJSA-N	No	-1.6	484.122	0
44246134	CHEMBL573600			C11H13N3O	CCC=CC=NNC(=O)C1=CC=NC=C1	FRYUVTSTYUBOMC-LIDPDAEMSA-N	No	1.4	203.106	0
44257275	Genistein 4'-O-glucoside			C21H20O10	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O	ISQRJFLLIDGZEP-YPLWBVOQSA-N	No	0.9	432.106	0
44306544	12,20-diHETE		HMDB0060105	C20H32O4	C(CCC=CCC(C=CC=CCC=CCCCC(=O)O)O)CCO	NUPDGIJXOAHJRW-LNESKJDXSA-N	No	3.6	336.23	0
44428443	CHEMBL396804			C8H8N4S	C1=CC2=C(N=C1)SC=C2N=C(N)N	ZZYZNIFUIXYPRE-UHFFFAOYSA-N	No	0.7	192.047	0
44473434	as1949490			C20H18ClNO2S	CC(C1=CC=CC=C1)NC(=O)C2=C(C=CS2)OCC3=CC=C(C=C3)Cl	RFZPGNRLOKVZJY-AWEZNQCLSA-N	No	5.2	371.075	0
44387048	CHEMBL174379			C16H25N3O10S	COC(=O)CC(C(=O)OC)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	HROUCKBOKAXXIU-UHFFFAOYSA-N	No	-4.4	451.126	0
44462785	UNII-A5ZX7J376H			C18H14F3N5O3S2	CC1(C(=O)N(C(=S)N1C2=NC(=CC=C2)S(=O)(=O)N)C3=CC(=C(C=C3)C#N)C(F)(F)F)C	JIIHFLNYGVNTFP-UHFFFAOYSA-N	No	2.4	469.049	0
44246715	CHEMBL1624027			C22H22N2O8	CN(C)C1C2C(C3C(C(=O)C4=C(C3=C)C=CC=C4O)C(=O)C2(C(=O)C(C1=O)C(=O)N)O)O	QNJKSUYWBCNWFI-KCDYASHQSA-N	No	0.2	442.138	0
44243716	CHEMBL583308			C16H15N3O2	COC1=CC=C(C=C1)C=CC=NNC(=O)C2=CC=NC=C2	WGRUOBCCFYMAMC-MKBOCBPUSA-N	No	2.2	281.116	0
44258751	SCHEMBL572331			C33H40O19	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O	WRXVPTMENPZUIZ-XUOPMHPQSA-N	No	-2	740.216	0
44473113	CHEMBL457877			C19H17ClN2O2	C1CC(C2=C(C1)C=C(C=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)O	MWAVJQBYHXNOOG-UHFFFAOYSA-N	No	3.7	340.098	0
44260131	SM(d18:0/20:0)		HMDB0012090	C43H89N2O6P	CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(CCCCCCCCCCCCCCC)O	UGRZESKDAPEULH-ACEXITHZSA-N	No	15	760.646	0
44461899	GTPL3028			C33H49NO7	CCC(C)(C)C(=O)OC1CC(C(C2C1C(C(CC2)C)CCC3CC(CC(=O)O3)O)OC(=O)NCC4=CC=CC=C4)C	ZUURLVDIZFDZJT-UQLLKHDVSA-N	No	6.5	571.351	0
44257441	(-)-Maackiain 3-O-glucoside			C22H22O10	C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6	VGSYCWGXBYZLLE-NEVVRMFVSA-N	No	0.6	446.121	0
44259215	Guaijaverin			C20H18O11	C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	PZZRDJXEMZMZFD-RLDUMJPOSA-N	No	0.4	434.085	0
44428455	Guanidine, N-1H-pyrrolo[2,3-b]pyridin-3-yl-			C8H9N5	C1=CC2=C(NC=C2N=C(N)N)N=C1	CDLAUWSIOARAAV-UHFFFAOYSA-N	No	-0.2	175.086	0
44321354	NA			C15H21N5O3	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4CC(C(O4)CO)O	VBGZTYNASPQLSI-PQDIPPBSSA-N	No	1.1	319.164	0
44257925	Carlinoside			C26H28O15	C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	XBGYTZHKGMCEGE-ICQLDYLPSA-N	No	-2.5	580.143	0
44346953	CHEMBL122888			C9H10BNO2	[B]C1=CC=C(C=C1)CC(C(=O)O)N	FDMZLJCWHCECIL-QMMMGPOBSA-N	No	NA	175.08	0
44157725	1159576-98-3			C22H18ClNO3	CCOC(=O)C1=C(NC2=C1C=C(C3=CC=CC=C32)O)CC4=CC(=CC=C4)Cl	UNDGVXYIMIZWAS-UHFFFAOYSA-N	No	5.7	379.098	0
44391783	R116010			C21H23N5S	CC(C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=CN=C4)N(C)C	WGVPSTQRQHGEEP-MGPUTAFESA-N	No	4.4	377.167	0
44270803	CHEMBL16064			C12H9ClO2	C1=CC=C(C=C1)CC2=C(OC(=O)C=C2)Cl	LEZSVUBCMJMIKX-UHFFFAOYSA-N	No	3.1	220.029	0
44256715	Chrysanthemin			C21H21O11+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	RKWHWFONKJEUEF-NPUISUJTSA-O	No	NA	449.108	1
44208919	Prostaglandin F2			C20H34O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	PXGPLTODNUVGFL-ZQDYKODVSA-N	No	2.7	354.241	0
44421047	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-PMWARXAXSA-N	No	0	923.488	0
44134618	CEFOTAXIME SODIUM			C16H16N5NaO7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]	AZZMGZXNTDTSME-UHFFFAOYSA-M	Yes	NA	477.039	0
44155032	paclitaxel			C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-NVOPOYJOSA-N	No	2.5	853.331	0
44285264	VASOTOCIN			C43H67N15O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	OXDZADMCOWPSOC-QHNVOMRFSA-N	No	-5.1	1049.454	0
44134572	Kerlone			C18H32ClNO4	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O.O.Cl	SNUCUHZTWXARFO-UHFFFAOYSA-N	Yes	NA	361.202	0
44135672	9007-49-2			C15H31N3O13P2	C1C(C(OC1N)COP(=O)(O)OC2CC(OC2COP(=O)(O)OC3CC(OC3CO)N)N)O	AWBASQCACWFTGD-UHFFFAOYSA-N	No	-10.2	523.133	0
44263854	Erlotinib HCl(OSI-744)			C22H24ClN3O4	[H+].COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.[Cl-]	GTTBEUCJPZQMDZ-UHFFFAOYSA-N	Yes	NA	429.146	0
44134936	Ristomycin monosulfate			C95H112N8O48S	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)O)C)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C(=O)N6)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)OC)N)O.OS(=O)(=O)O	HHRPQUHYQBGHHF-UHFFFAOYSA-N	Yes	NA	2165.632	0
44297456	alpha-Galactosylceramide			C50H99NO9	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O	VQFKFAKEUMHBLV-MGSIYYPRSA-N	No	16	857.732	0
44123465	Triiodothyronine, reverse			C15H12I3NO4	C1=CC(=C(C=C1CC(C(=O)[O-])[NH3+])I)OC2=CC(=C(C(=C2)I)O)I	HZCBWYNLGPIQRK-LBPRGKRZSA-N	No	2.4	650.79	0
44408087	Docetaxol			C43H53NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O	ZDZOTLJHXYCWBA-GSQVOXQYSA-N	No	1.6	807.347	0
44417235	vinblastine			C46H58N4O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	JXLYSJRDGCGARV-JQQWJEIDSA-N	No	3.7	810.42	0
44155030	Dihydroergotamine methanesulfonate			C34H41N5O8S	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)[NH+](C5)C.CS(=O)(=O)[O-]	ADYPXRFPBQGGAH-UMYZUSPBSA-N	Yes	NA	679.268	0
44135547	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-BGBZLLQWSA-N	No	5.7	414.313	0
44134767	Vitamin B12a			C62H91ClCoN13O15P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.Cl.[Co+2]	BBQILPBAMXKFOB-UHFFFAOYSA-L	Yes	NA	1382.552	0
44120114	CHEMBL364347			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-UCBFMKAXSA-N	No	3.2	466.2	0
44360198	Substance P			C63H98N18O13S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N	ADNPLDHMAVUMIW-XICHDLRISA-N	No	-2.3	1346.728	0
44420813	Octreotide			C49H66N10O10S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	DEQANNDTNATYII-MEUDYGGUSA-N	No	1	1018.44	0
44134885	Capicillin			C16H18KN2O4S+	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.[K+]	IYNDLOXRXUOGIU-UHFFFAOYSA-N	Yes	NA	373.062	1
44135598	387-79-1			C21H32O3	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	JERGUCIJOXJXHF-ZYJWKOIDSA-N	No	3.1	332.235	0
44134766	Vitamin B12a			C64H92CoN13O16P-2	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.CC(=O)O.[Co]	JEINOAHBVLNVDD-UHFFFAOYSA-L	Yes	NA	1388.585	-2
44399170	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-ZCGADPMASA-N	No	0	923.488	0
44134727	FUSIDIC ACID SODIUM SALT			C31H47NaO6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)[O-])OC(=O)C)C)O)C.[Na+]	HJHVQCXHVMGZNC-UHFFFAOYSA-M	Yes	NA	538.327	0
44123300	ATPgammaS			C10H12N5O12P3S-4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])O)O	NLTUCYMLOPLUHL-KQYNXXCUSA-J	No	-4.3	518.942	-4
44317142	D-erythro-sphinganine-1-phosphate			C18H40NO5P	CCCCCCCCCCCCCCCC(C(COP(=O)(O)[O-])[NH3+])O	YHEDRJPUIRMZMP-ZWKOTPCHSA-N	No	2.3	381.264	0
44299148	staurosporine	C02079		C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-ZGQXJOJZSA-N	No	3.2	466.2	0
44134820	Basic blue 9			C32H36Cl4N6S2Zn	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-].[Cl-].Cl[Zn]Cl	KVMOXJPZQMCQGD-UHFFFAOYSA-J	Yes	NA	774.046	0
44317861	83905-01-5			C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-ZFJKUGCZSA-N	No	4	748.509	0
44135353	beta-Escin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-VJLKZOTMSA-N	No	0.7	1130.551	0
44216777	coenzyme A			C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O	RGJOEKWQDUBAIZ-HDYAHSQZSA-N	No	-5.8	767.115	0
44181920	57248-88-1			C3H9NNa2O7P2	C(CN)C(O)(P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+]	CEYUIFJWVHOCPP-UHFFFAOYSA-L	Yes	NA	278.965	0
44181971	Sunitinib malate			C26H33FN4O7	CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C.C(C(C(=O)O)O)C(=O)O	LBWFXVZLPYTWQI-HBPAQXCTSA-N	Yes	NA	532.233	0
44335616	ML236B			C23H34O5	CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O	AJLFOPYRIVGYMJ-DRHLORRRSA-N	No	3.9	390.241	0
44410736	Sodium artesunate			C19H27NaO8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)[O-])C.[Na+]	ZISJLHQNEVGTIU-RFEYTNPVSA-M	Yes	NA	406.16	0
44298077	ceftazidime			C22H22N6O7S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	ORFOPKXBNMVMKC-NHXGUPAESA-N	No	0.4	546.099	0
44352972	CHEMBL338049			C28H26N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC	PBCZSGKMGDDXIJ-YODCGEJZSA-N	No	2.7	482.195	0
44154249	Chromium oxalate			C2CrO4+	C(=O)(C(=O)[O-])[O-].[Cr+3]	UKRAVACLKOXRSR-UHFFFAOYSA-L	Yes	NA	139.92	1
44135439	9004-70-0			C24H36N8O38	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O.C(C1C(C(C(C(O1)O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])OC2C(C(C(C(O2)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]	OWWGYSXLINVAES-UHFFFAOYSA-N	Yes	NA	1044.113	0
44135456	Dihydrocholesterol			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-SCNVWPJGSA-N	No	9.4	388.371	0
44320204	Febrifugine			C16H19N3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O	FWVHWDSCPKXMDB-LOACHALJSA-N	No	0.1	301.143	0
44119679	C16-ceramide			C34H67NO3	CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O	YDNKGFDKKRUKPY-ZEWXNJAXSA-N	No	12.9	537.512	0
44152240	Formic acid, copper salt			CH2CuO2	C(=O)O.[Cu]	BJYLNGGDLHKELP-UHFFFAOYSA-N	Yes	NA	108.935	0
44264589	Dihydroartemisinin			C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-BEGURQKRSA-N	No	2.5	284.162	0
44424838	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-VHFLTRTASA-N	No	-0.2	925.503	0
44144406	9035-42-1			C48H60FeN4O4S	CCC(=O)C(C)CCC(C)C1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=CC(=CC1=N2)[N-]5)CCC(=O)C)CCC(=O)C)C)C)C(C)SCC(C)C(=O)CC)C.[Fe+2]	MPWBLDFMYXYCSZ-UHFFFAOYSA-N	Yes	NA	844.368	0
44135707	SODIUM CHOLATE			C24H39NaO5	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	NRHMKIHPTBHXPF-HVPPFKGXSA-M	Yes	NA	430.27	0
44364273	U-44069			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O	DJKDIKIDYDXHDD-REGKDVDGSA-N	No	3.9	350.246	0
44297210	Flavopiridol			C21H20ClNO5	CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O	BIIVYFLTOXDAOV-WHUIICBVSA-N	No	3.3	401.103	0
44134721	Fluo 3			C36H45Cl2N7O13	CC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)[O-])Cl)N(CC(=O)[O-])CC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]	ABPVTPOQYAKASW-UHFFFAOYSA-N	Yes	NA	853.245	0
44134694	Endothelin 2			C115H160N26O32S4	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC8=CNC9=CC=CC=C98)CC(C)C)CC(=O)O)CCCCN)CCC(=O)O)CO)N	MLFJHYIHIKEBTQ-UHFFFAOYSA-N	No	-2.6	2546.061	0
44202892	Saikosaponin A			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O	KYWSCMDFVARMPN-CGVHUNJDSA-N	No	2.5	780.466	0
44134632	Cloprostenol sodium			C22H28ClNaO6	C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O.[Na+]	IFEJLMHZNQJGQU-UHFFFAOYSA-M	Yes	NA	446.147	0
44266812	Betamethasone 17 Valerate			C27H37FO6	CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO	SNHRLVCMMWUAJD-KPDZTREXSA-N	No	3.6	476.257	0
44229199	flavin mononucleotide			C17H18N4O9P-3	CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])CC(C(C(COP(=O)([O-])[O-])O)O)O	FVTCRASFADXXNN-SCRDCRAPSA-K	No	-1.7	453.081	-3
44134844	NEOMYCIN SULFATE			C23H52N6O25S3	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	KWBUARAINLGYMG-UHFFFAOYSA-N	Yes	NA	908.214	0
44237360	hematin			C34H32FeN4O5+	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)[O-])CCC(=O)[O-])C)C(=C3C)C=C)C=C.O.[Fe+5]	XLKTVQRBSKAXKW-UHFFFAOYSA-J	Yes	NA	632.172	1
44135229	Z-Val-Ala-Asp-FMK			C21H28FN3O7	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)CF)NC(=O)OCC1=CC=CC=C1	SUUHZYLYARUNIA-UHFFFAOYSA-N	No	1.6	453.191	0
44258424	Scutellarein 7-glucuronide			C21H18O12	C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O	DJSISFGPUUYILV-ZAJNMQHRSA-N	No	0.8	462.08	0
44458691	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-YTWWRKNWSA-N	No	-1.2	804.378	0
44366720	ONO-1052			C23H29ClO6	COC(=O)C=CCC=CCC1C(CC(C1C=CC(COC2=CC(=CC=C2)Cl)O)O)O	FNAMRDZHKYQEBA-XPSLYBKESA-N	No	3.1	436.165	0
44134815	Methoctramine			C36H63ClN4O2	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC.Cl	BGMUIZGMOHGDPQ-UHFFFAOYSA-N	Yes	NA	618.464	0
44355218	C-6 NBD Ceramide			C30H49N5O6	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O	HZIRBXILQRLFIK-IEECYHMASA-N	No	7.3	575.368	0
44123456	Selenocystine			C6H12N2O4Se2	C(C(C(=O)[O-])[NH3+])[Se][Se]CC(C(=O)[O-])[NH3+]	JULROCUWKLNBSN-UHFFFAOYSA-N	No	NA	335.913	0
44144422	Butobendine hydrochloride			C32H50Cl2N2O10	CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)[NH+](C)CC[NH+](C)C(CC)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC.[Cl-].[Cl-]	NNSPSTCLUNWYSE-WLKYSPGFSA-N	Yes	NA	692.284	0
44134929	Rhodamine B isothiocyanate			C29H30N3O3S+	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=CC=C4N=C=S)C(=O)O	NNFMVQSCDHOWTE-UHFFFAOYSA-O	No	5.8	500.201	1
44343895	CHEMBL116903			C15H21N5O5	C1CC(C(C1)O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	GYWXTRVEUURNEW-QDYOZFCWSA-N	No	-0.1	351.154	0
44119558	Fenopron			C30H30CaO8	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].O.O.[Ca+2]	LZPBLUATTGKZBH-UHFFFAOYSA-L	Yes	NA	558.157	0
44134949	Streptomycin sesquisulfate			C42H84N14O36S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	QTENRWWVYAAPBI-UHFFFAOYSA-N	Yes	NA	1456.433	0
44144526	1,25-Dvdmg			C33H52O9	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OC4(C(C(C(C(O4)C(=O)OO)O)O)O)O)C	CGODHANLPLSWJC-CFOWCDJJSA-N	No	5.7	592.361	0
44154280	Regadenoson hydrate			C15H20N8O6	CNC(=O)C1=CN(N=C1)C2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O.O	CDQVVPUXSPZONN-WPPLYIOHSA-N	Yes	NA	408.151	0
44134557	8-Azido-cyclic AMP			C10H11N8O6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3N=[N+]=[N-])O)OP(=O)(O1)O	KTMLKBFMGWQTEK-UHFFFAOYSA-N	No	-1.3	370.054	0
44120140	LL Z1640-2			C19H22O7	CC1CC=CC(=O)C(C(CC=CC2=CC(=CC(=C2C(=O)O1)O)OC)O)O	NEQZWEXWOFPKOT-UXGSFGIESA-N	No	2.6	362.137	0
44452420	Kakkalide			C28H32O15	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O	QTVAYNGFFDZGDR-FXWBBGIFSA-N	No	-0.9	608.174	0
44135351	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-BRYKFIOKSA-N	No	0.3	645.315	0
44129648	1174130-61-0			C26H27FN2O2	CC1=CC(=CC(=C1)C2CCCN2CC3=CC=C(C=C3)OC4=C(C=C(C=C4)C(=O)N)F)C	ZHPMYDSXGRRERG-DEOSSOPVSA-N	No	5	418.206	0
44372988	(m-Nitrobenzoyl)alanine			C10H10N2O5	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CC(C(=O)[O-])[NH3+]	KBJZPNMDKSNLIZ-UHFFFAOYSA-N	No	-1.6	238.059	0
44400135	CHEMBL262135			C65H87GaN14O19S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(C(C)O)C(=O)O)O.[Ga+3]	XBJPSVQFCQFGDC-UZOALHFESA-K	Yes	NA	1500.497	0
44134714	Farnesylpyrophosphate			C15H37N3O7P2	CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C.N.N.N	GSWRJNPTNZUHOV-UHFFFAOYSA-N	Yes	NA	433.211	0
44134819	methylcobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-UHFFFAOYSA-L	Yes	NA	1343.588	0
44345558	Alcuronium chloride			C44H50Cl2N4O2	C=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16.[Cl-].[Cl-]	CPYGBGOXCJJJGC-JTCDBJTBSA-L	Yes	NA	736.331	0
44259193	Helichrysoside			C30H26O14	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O	NBAZENYUDPJQIH-JUTLVVRMSA-N	No	2.1	610.132	0
44237354	Aloesin			C19H22O9	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O	HKIKAXXIWJHWLY-RMXMZROCSA-N	No	-1.3	394.126	0
44134826	2-Methyl-2-nitrosopropane dimer			C8H18N2O2	CC(C)(C)N=O.CC(C)(C)N=O	PKKJRWITDTTZCL-UHFFFAOYSA-N	Yes	NA	174.137	0
44146308	CP 100263			C19H24N2O	COC1=CC=CC=C1CN2CCCC(C2C3=CC=CC=C3)N	JMVPZHYWMMBPQD-IEBWSBKVSA-N	No	2.9	296.189	0
44144484	PCNR compound			C11H16N2O8	C1=C(C(C=NC1(C2C(C(C(O2)CO)O)O)O)(O)O)C(=O)N	RVTJMJBQQGMKMT-OXNFMAJFSA-N	No	-3.8	304.091	0
44118238	CYCLOPAMINE			C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-ACLNMQFHSA-N	No	3.5	411.314	0
44370729	CHEMBL154895			C7H15N3O4S	CC(=NCCS(=O)(=O)CC(C(=O)O)N)N	DDGULJZAQPDKQZ-ZCFIWIBFSA-N	No	-5	237.078	0
44421668	Bacopaside I			C46H74O20S	CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COS(=O)(=O)O)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C	SKFWOYHZBNAJGA-DKZUISOASA-N	No	1.1	978.449	0
44273397	CHEMBL279968			C19H25NO2	CCC12CCN(C(C1C)C(=O)C3=C2C=C(C=C3)O)CC4CC4	SEJUQQOPVAUETF-BKBNBNODSA-N	No	4	299.189	0
44224276	UNII-Z4I0C281BJ			C20H17ClN3O3P	CC1=CC(=CC(=C1)C=CC#N)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N)OC	CGBYTKOSZYQOPV-CCEZBSFNSA-N	No	3	413.07	0
44135406	Brazilin			C16H14O5	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O	UWHUTZOCTZJUKC-OEMAIJDKSA-N	No	1.5	286.084	0
44263880	Hygromycin A			C23H29NO12	CC(=CC1=CC(=C(C=C1)OC2C(C(C(O2)C(=O)C)O)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O	YQYJSBFKSSDGFO-ATPAHKMZSA-N	No	-1.8	511.169	0
44461111	Huperzine A			C15H18N2O	CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3	ZRJBHWIHUMBLCN-JYXJEATCSA-N	No	0	242.142	0
44134999	102805-45-8			C148H239ClN44O42	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CNC=N4)N	BUTRVBZATBJGPP-UHFFFAOYSA-N	No	-12.9	3340.764	0
44134628	1,3,7-Trimethyl-8-(3-chlorostyryl)xanthine			C16H15ClN4O2	CN1C(=NC2=C1N(C(=O)N(C2=O)C)C)C=CC3=CC(=CC=C3)Cl	MHYRUZOJQQLLQS-UHFFFAOYSA-N	No	2.5	330.088	0
44342229	CHEMBL113759			C22H26N2O6	C1=CC=C(C=C1)CCC(C(=O)O)NC(CC2=CC=CC=C2)C(=O)NCC(C(=O)O)O	QAQRHURCJWHRJU-MNNMKWMVSA-N	No	-0.3	414.179	0
44134620	CGS 12066B dimaleate			C25H25F3N4O8	CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	HTEVMLYDEWVIQE-UHFFFAOYSA-N	Yes	NA	566.162	0
44195703	SARACATINIB DIFUMARATE	D09665		C35H40ClN5O13	CN1CCN(CC1)CCOC2=CC(=C3C(=C2)N=CN=C3NC4=C(C=CC5=C4OCO5)Cl)OC6CCOCC6.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	OQXMMAQEMJUIQM-LVEZLNDCSA-N	Yes	NA	773.231	0
44259054	Icariside II			C27H30O10	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O)O)C4=CC=C(C=C4)OC)O)O)O	NGMYNFJANBHLKA-NXIKOVSOSA-N	No	3.5	514.184	0
44392752	CHEMBL184055			C33H51N2O6P	CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)OCC2=CN=CC=C2)COP(=O)(O)O	KMTDWYLEJRZIJN-HWNQJZBBSA-N	No	7.7	602.348	0
44134862	Fr 144420			C14H18N4O4	CCC1=C(C(=NC=C1)CC(=NO)C=CC(C)[N+](=O)[O-])C(=O)N	IUZSRLKYOVAHFC-UHFFFAOYSA-N	No	1.1	306.133	0
44151817	Mlck peptide			C96H156N32O19	CCC(C)C(C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)N	MMMXOBFFYZWVCS-JXUHZWNBSA-N	No	-3.1	2062.226	0
44134719	Ammonium ferric citrate			C6H11FeNO7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.N.[Fe]	PLKYGPRDCKGEJH-UHFFFAOYSA-N	Yes	NA	264.988	0
44353155	Bilobalide			C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-YKFMWRJQSA-N	No	-0.3	326.1	0
44299404	DPDPE			C30H39N5O7S2	CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)N)C	MCMMCRYPQBNCPH-DVKRWUGUSA-N	No	-0.6	645.229	0
44257273	genistein 7-O-glucoside			C21H20O10	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O	ZCOLJUOHXJRHDI-VVWFOWEGSA-N	No	0.9	432.106	0
44134677	5490-27-7			C42H88N14O36S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	CZWJCQXZZJHHRH-UHFFFAOYSA-N	Yes	NA	1460.465	0
44349142	AC1NQZEX			C42H59N3O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=CC4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C	PENDGIOBPJLVBT-ZIBUQQTJSA-N	No	5.4	765.42	0
44462786	PF-4778574			C19H22N2O3S2	CC(C)S(=O)(=O)NC1CCOCC1C2=CC=C(C=C2)C3=CC=C(S3)C#N	FFAGHPLLBXWCSF-MSOLQXFVSA-N	No	3.3	390.107	0
44448250	Quinomycin A			C51H64N12O12S2	CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C	AUJXLBOHYWTPFV-RQLJINDISA-N	No	2.7	1100.421	0
44359441	Noribogaine			C19H24N2O	CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)O	RAUCDOKTMDOIPF-NYRFGNLRSA-N	No	3.6	296.189	0
44249892	164104-49-8			C19H29NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC	WEQLWGNDNRARGE-XIRDDKMYSA-N	No	3.2	319.215	0
44256621	Callistephin			C21H21O10+	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	ABVCUBUIXWJYSE-LYSKGYAKSA-O	No	NA	433.113	1
44134849	61445-54-3			C78H122N22O19	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5	DJQZWBXXRHNKCN-UHFFFAOYSA-N	No	-4.4	1670.926	0
44317610	CHEMBL78429			C24H26N2O4S	C1CC2C3=CC=CC=C3CC(C(=O)N2C(C1)C(=O)O)NC(=O)C(CC4=CC=CC=C4)S	RIWRWPXUDHZKIO-WTLQVUHWSA-N	No	3.5	438.161	0
44428656	CHEMBL244464			C25H28F2N4	CC1=C(N=C(C(=N1)C)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C	XFLLEJASKDGDFN-UHFFFAOYSA-N	No	4.1	422.228	0
44451613	Neosalacinol			C9H18O6S	C1C(C(C([S+]1CC(C(CO)[O-])O)CO)O)O	RPLSMILMVIUFAQ-VVWMKKEXSA-N	No	-1.4	254.082	0
44454750	CORT-108297			C26H25F4N3O3S	CCOCC12CC3=C(C=C1CCN(C2)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)N(N=C3)C5=CC=C(C=C5)F	SLKURXRZHJOZOD-RUZDIDTESA-N	No	4.4	535.155	0
44348689	4-hydroxy-17beta-estradiol		HMDB0005896	C18H24O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4O)O	QOZFCKXEVSGWGS-JNYWYMJGSA-N	No	3.7	288.173	0
44229196	R,S-hydrobupropion			C13H21ClNO+	CC(C(C1=CC(=CC=C1)Cl)O)[NH2+]C(C)(C)C	NDPTTXIBLSWNSF-CABZTGNLSA-O	No	2.7	242.131	1
44259454	Montbretin A			C53H64O33	CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O	FHVDXUPJFGRQLV-PSXXGWQNSA-N	No	-4.1	1228.333	0
44450809	penitrem A			C37H44ClNO6	CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O	JDUWHZOLEDOQSR-OBPHCMCKSA-N	No	3.8	633.286	0
44370579	UNII-IQ3Q8N1287			C25H19N3O2S	C1C2=C(C=CN2C(S1)C3=CN=CC=C3)C(=O)NC4=CC=CC(=C4)C(=O)C5=CC=CC=C5	PQQFNXGONTVQLM-RUZDIDTESA-N	No	3.8	425.12	0
44330530	CHEMBL98311			C18H15FO4S3	CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)S(=O)(=O)C)C3=CC=C(C=C3)F	DJWRLGQTCXQIBS-UHFFFAOYSA-N	No	3.8	410.012	0
44287448	4-Androsten-4-ol-3,17-dione			C19H26O3	CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O	OSVMTWJCGUFAOD-FWMAMRLESA-N	No	2.6	302.188	0
44144480	SQ 27986			C22H34O4	C1CCC(CC1)C(C=CC2C3CCC(C2CC=CCCCC(=O)O)O3)O	CEHGUSRXHYTTPN-MXLUCNSUSA-N	No	4.1	362.246	0
44256700	Idaein			C21H21O11+	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O	RKWHWFONKJEUEF-NHXMLZDGSA-O	No	NA	449.108	1
44419427	Beauvericin			C45H57N3O9	CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C	GYSCAQFHASJXRS-WXWJZEDASA-N	No	8.4	783.409	0
44153242	54767-71-4			C20H36ClNOS	CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O.Cl	JRJJHIUHSILDOH-ZHXLSBKVSA-N	Yes	NA	373.221	0
44259997	Gossypetin 8-glucoside			C21H20O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O	SJRXVLUZMMDCNG-LCLWFRIQSA-N	No	0	480.09	0
44134525	Acth (11-24)			C77H134N24O16	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)N	WNXWTCYVIHOQAJ-UHFFFAOYSA-N	No	-5	1651.041	0
44237309	p-(p-(2-Aminoethyl)phenoxy)phenol			C14H16NO2+	C1=CC(=CC=C1CC[NH3+])OC2=CC=C(C=C2)O	OVUVNKDANCKDCK-UHFFFAOYSA-O	No	2.4	230.118	1
44135062	Boc-leu-gly-arg-afc			C29H40F3N7O7	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)OC(C)(C)C	FTCBZYFWNFFDIR-UHFFFAOYSA-N	No	1.9	655.294	0
44330983	CHEMBL74019			C17H23NO	CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O	LGQCVMYAEFTEFN-OAUYIBNBSA-N	No	2.5	257.178	0
44398226	Scandenolide			C17H18O7	CC(=O)OC1CC2C(O2)(CC3C(C4C=C1C(=O)O4)C(=C)C(=O)O3)C	SLIMCFUYVZKJTC-WFTXNEMLSA-N	No	0.8	334.105	0
44257793	apiin			C26H28O14	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O	NTDLXWMIWOECHG-UUDNPFACSA-N	No	-0.4	564.148	0
44145882	N-Methylglucamine gluconate			C13H29NO13	CNC(C(C(C(C(CO)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O	DZUXUPMYGIUCSF-XGQXPEAZSA-N	Yes	NA	407.164	0
44358757	CPCCOEt			C13H13NO4	CCOC(=O)C12CC1C(=NO)C3=CC=CC=C3O2	FXCTZFMSAHZQTR-ZBUQWEBQSA-N	No	1.9	247.084	0
44135215	210344-92-6			C32H46FN5O11	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)C(CC(=O)OC)NC(=O)C(C(C)C)NC(=O)OCC1=CC=CC=C1	ANTIWMNLIROOQF-UHFFFAOYSA-N	No	1.8	695.318	0
44385210	MDL-101628			C24H26N2O4S	C1CC2C3=CC=CC=C3CC(C(=O)N2C(C1)C(=O)O)NC(=O)C(CC4=CC=CC=C4)S	RIWRWPXUDHZKIO-GKYDQMIMSA-N	No	3.5	438.161	0
44134550	Arphamenine B			C32H50N8O12S	C1=CC(=CC=C1CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O)O.C1=CC(=CC=C1CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O)O.OS(=O)(=O)O	AUNSMFLBHPILAD-UHFFFAOYSA-N	Yes	NA	770.327	0
44149172	Migravess			C23H31Cl2N3O6	CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.CC(=O)OC1=CC=CC=C1C(=O)O.Cl	STXBRGVUPSJIHF-UHFFFAOYSA-N	Yes	NA	515.159	0
44135708	SODIUM DEHYDROACETATE			C8H7NaO4	CC1=CC(=O)C(=C(C)[O-])C(=O)O1.[Na+]	DSOWAKKSGYUMTF-UHFFFAOYSA-M	Yes	NA	190.024	0
44263367	Cholesterol glucuronide			C33H54O7	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C	IJLBJBCDNYOWPJ-MVMUGOIMSA-N	No	7.2	562.387	0
44337689	CHEMBL108514			C30H31F2NO8	C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)OC5C(C(C(C(O5)CO)O)O)O	DVEBXQMHLKVMSN-IJJKIKCLSA-N	No	2.2	571.202	0
44420094	CHEMBL223145			C15H20Br2N5Na4O12P3	CCN(CC)C1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Br)Br)[O-])O)O.[Na+].[Na+].[Na+].[Na+]	HKQZJTMBURTLFB-OPKBHZIBSA-J	Yes	NA	806.826	0
44135679	PANTOYLTAURINE CALCIUM SALT			C16H32CaN2O12S2	CC(C)(CO)C(C(=O)C(CN)S(=O)(=O)[O-])O.CC(C)(CO)C(C(=O)C(CN)S(=O)(=O)[O-])O.[Ca+2]	URTRQGTULJNKPO-UHFFFAOYSA-L	Yes	NA	548.102	0
44148746	S-Benzoyl captopril			C16H19NO4S	CC(CSC(=O)C1=CC=CC=C1)C(=O)N2CCCC2C(=O)O	PZFBMHLQMFIRCU-YUZLPWPTSA-N	No	2.1	321.103	0
44434254	CHEMBL393145			C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	ONQRKEUAIJMULO-COENLIPYSA-N	No	9.8	426.386	0
44235958	SSR240612			C42H53ClN4O7S	CC1CCCC(N1CC2=CC=C(C=C2)CC(C(=O)N(C)C(C)C)NC(=O)CC(C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C.Cl	GLHHFOSVBQQNAW-GDYXXZBVSA-N	Yes	NA	792.332	0
44135217	Z-LEHD-fmk			C32H43FN6O10	CC(C)CC(C(=O)NC(CCC(=O)OC)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC2=CC=CC=C2	YXRKBEPGVHOXSV-UHFFFAOYSA-N	No	1.6	690.302	0
44135691	Sinigrin			C10H16KNO9S2	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]	QKFAFSGJTMHRRY-UHFFFAOYSA-M	Yes	NA	396.99	0
44152811	Troponin I (104-115)			C70H123N27O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCCN)NC(=O)CNC(=O)C	RIGIYQFULOLFNC-DNCXWKQBSA-N	No	-5.1	1549.979	0
44156901	PF-03463275			C19H22ClFN4O	CN1CC2C(C1)C2CN(CC3=CC(=C(C=C3)F)Cl)C(=O)C4=CN(C=N4)C	KYLOBHXXQOZRKK-YIONKMFJSA-N	No	2.4	376.147	0
44336028	CHEMBL321124			C41H48O11	CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)OC)OC)O)OC)C	GSWZMFDCPMPHDL-BNOKCTPTSA-N	No	6.7	716.32	0
44288170	RP-52891			C12H16N2OS2	CNC(=S)C1(CCCCS1=O)C2=CN=CC=C2	GKEMHVLBZNVZOI-WHUIICBVSA-N	No	1.2	268.07	0
44208974	RWJ-351647			C32H28ClN3O3	C1COCC2N1CC3=CC=CC=C3N(C2)C(=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6)Cl	TYWBAYRNYLDJBB-UHFFFAOYSA-N	No	5.3	537.182	0
44229111	2-keto-3-deoxygluconate			C6H9O6-	C(C(C(CO)O)O)C(=O)C(=O)[O-]	WPAMZTWLKIDIOP-WVZVXSGGSA-M	No	-1.7	177.04	-1
44208861	20-carboxyleukotriene B4			C20H30O6	C(CCC(=O)O)CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	SXWGPVJGNOLNHT-XBAHGSDGSA-N	No	2.4	366.204	0
44295736	CHEMBL432878			C24H25ClN2O	CC1=CC=C(C=C1)C2=NOC(=C2)C3C4CCC(N4C)CC3C5=CC=C(C=C5)Cl	AUXUFNHAVGIVDC-JDJBWLAASA-N	No	5.6	392.166	0
44257215	Ononin			C22H22O9	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O	MGJLSBDCWOSMHL-YSZROVPYSA-N	No	1	430.126	0
44350363	MFCD00133521			C112H177N29O28S	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CNC=N2)C(=O)NC(CO)C(=O)NC(C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)CN	OFIZOVDANLLTQD-ZVNXOKPXSA-N	No	-6.3	2409.307	0
44409570	Enhydrin			C23H28O10	CC1C(O1)(C)C(=O)OC2C3C(C4C(O4)(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C	VCBNPTWPJQLHQN-ZRVFLOPNSA-N	No	1.4	464.168	0
44422314	Inotodiol			C30H50O2	CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC=C(C)C)O	KKWJCGCIAHLFNE-KFPHZHIMSA-N	No	7.8	442.381	0
44275145	CHEMBL25448			C28H49NO	CC1CC2C(CCC(=O)N2C)(C3C1C4CCC(C4(CC3)C)C(C)CCCC(C)C)C	XUTZDXHKQDPUMA-RTHGOUKRSA-N	No	8.6	415.381	0
44134695	Boc-leu-gly-arg-pna			C27H44N8O9	CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C.CC(=O)O	JUYIJJFZGVXISO-UHFFFAOYSA-N	Yes	NA	624.323	0
44144539	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-IEZYWYHUSA-N	No	4.4	490.366	0
44483319	181144-66-1			C14H12FN3O2	C1=CC(=CC=C1C=NNC(=O)N)OC2=CC=C(C=C2)F	MHUUDVZSPFRUSK-UHFFFAOYSA-N	No	3.1	273.091	0
44318676	UNII-RZ5H9H2D2J			C8H8Na2O5	C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]	XRHVZWWRFMCBAZ-PXYBLNDHSA-L	Yes	NA	230.017	0
44144514	3-Deaza-C-ado			C12H16N4O3	C1C(C(C(C1N2C=NC3=C2C=CN=C3N)O)O)CO	XNJHAZWZQGXOSC-BLMCLJNJSA-N	No	-1	264.122	0
44413151	5-Cbhc			C8H15NO4S	C(CC(=O)O)CSCCC(C(=O)O)N	GAWAENRCVHPTKZ-UHFFFAOYSA-N	No	-2	221.072	0
44183569	TRELAGLIPTIN SUCCINATE	D10179		C22H26FN5O6	CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCCC(C3)N.C(CC(=O)O)C(=O)O	OGCNTTUPLQTBJI-XFULWGLBSA-N	Yes	NA	475.187	0
44237176	Thyroxine glucuronide			C21H18I4NO10-	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3C(C(C(C(O3)C(=O)[O-])O)O)O)I)I)CC(C(=O)[O-])[NH3+]	RGHRJBIKIYUHEV-SGPDEFQSSA-M	No	2.1	951.711	-1
44263366	Cholestane-3,7,12,25-tetrol-3-glucuronide			C33H56O10	CC(CCCC(C)(C)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)O)C	FHOADKVSESICIH-MXSWZLSHSA-N	No	3.6	612.387	0
44335549	7,8-DIHYDROXYFLAVANONE			C15H12O4	C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC=CC=C3	OXEDXEXEXGPMOG-UHFFFAOYSA-N	No	2.2	256.074	0
44276054	17-debromoaplysiatoxin			C32H48O10	CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C	REAZZDPREXHWNV-BUNNSNHRSA-N	No	4.2	592.325	0
44154279	Cinchonidine HCl			C19H23ClN2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.Cl	IMUHWLVEEVGMBC-OZRHQHRZSA-N	Yes	NA	330.15	0
44445768	Ponicidin			C20H26O6	CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C	WHRDRHNMTIXZNY-AQWYIEOXSA-N	No	0.6	362.173	0
44384543	Org-30850			C69H91Cl2N15O13S	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CSC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C	ONHXPWXXSUUCDR-IQZQIIRESA-N	No	4	1439.602	0
44347173	Deoxyartemisinin			C15H22O4	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(O4)C)C	ZQGMLVQZBIKKMP-DCJAHCNHSA-N	No	2.7	266.152	0
44385784	130285-87-9			C35H44N4O6	CC1(C2CCC1(C(C2)OC(=O)NC(C)(CC3=CNC4=CC=CC=C43)C(=O)NCC(C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C	NNTPEWZUKRSTMM-CFHPNWNBSA-N	No	4.8	616.326	0
44149017	Tantalum oxide (TaO)			OTa+3	[O-2].[Ta+5]	UOZGXGHEICQKSP-UHFFFAOYSA-N	Yes	NA	196.943	3
44257949	Maysin			C27H28O14	CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O	GKLSYIMLZDYQBJ-WUTVGRBJSA-N	No	-0.3	576.148	0
44251605	LY2811376			C15H14F2N4S	CC1(CCSC(=N1)N)C2=C(C=C(C(=C2)C3=CN=CN=C3)F)F	MJQMRGWYPNIERM-HNNXBMFYSA-N	No	2.1	320.091	0
44317747	CHEMBL78704			C29H34O2	CC#CC1(CCC2C1(CC=C3C2CCC4=CC(=O)CCC43CC5=CC=C(C=C5)C)C)O	NSUUUQRFPXZFLI-HGIGOATPSA-N	No	4.8	414.256	0
44371353	UNII-D66A707X1B			C20H22FN3O3	CN1C2CCC1CN(C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F	ALRZZABRVIYCNY-BETUJISGSA-N	No	0	371.165	0
44386560	anisodine			C17H21NO5	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O	JEJREKXHLFEVHN-VIFSAKLVSA-N	No	0.6	319.142	0
44147413	UNII-LGW5H38VE3			C223H370N72O69S	CCC=CCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)N.CC(=O)O	LAJZPRPPHHRDIK-BCEXXFMNSA-N	Yes	NA	5194.744	0
44422866	Pleuromutilin			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-PQHDBMDISA-N	No	3.5	378.241	0
44315262	CHEMBL311283			C40H52O16	CC(C12COC(=O)C=CC1C3(CCC4C(C3C(C2OC(=O)C)OC(=O)C)(C(C(C5(C4(CC(=C)C6C5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C	VKDXHXWBOARFPD-GMNMBZFNSA-N	No	2.4	788.326	0
44134859	p-Nitrophenyl-beta-D-glucuronide			C12H15NO10	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O.O	UYMKBMDGGNOSLY-UHFFFAOYSA-N	Yes	NA	333.07	0
44144518	Wy 26703			C18H29ClN2O2S	CCCCS(=O)(=O)N(C)C1CCN2CCC3=CC=CC=C3C2C1.Cl	NLRPZMYPHMONBW-KWNHMLIUSA-N	Yes	NA	372.164	0
44275807	A-349821			C26H34N2O3	CC1CCC(N1CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCOCC4)C	CFUHKRLMDNFZED-SFTDATJTSA-N	No	4.4	422.257	0
44150269	Nnc 0772			C19H21Cl2NO2	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OCC4)O)Cl.Cl	JDWPTZHFKLBAPI-NTISSMGPSA-N	Yes	NA	365.095	0
44190553	848591-90-2			C17H20N4	CN1CC2CN(CC2C1)C3=NN=C(C=C3)C4=CC=CC=C4	GTMRUYCIJSNXGB-GASCZTMLSA-N	No	2.1	280.169	0
44135491	Copper(II) acetylacetonate			C10H14CuO4	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Cu+2]	QYJPSWYYEKYVEJ-UHFFFAOYSA-L	Yes	NA	261.019	0
44473151	FIBOFLAPON	D10069		C38H43N3O4S	CCOC1=NC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OCC5=NC=C(C=C5)C)C(=C3CC(C)(C)C(=O)O)SC(C)(C)C	DFQGDHBGRSTTHX-UHFFFAOYSA-N	No	7.8	637.297	0
44246480	laminaribiose			C12H22O11	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	QIGJYVCQYDKYDW-WKKXAHHGSA-N	No	-4.2	342.116	0
44134515	93839-85-1			C10H12Li2N5O6PS	[Li+].[Li+].C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)([O-])[O-])O)O	FZXPFDFAEUBVHA-UHFFFAOYSA-L	Yes	NA	375.057	0
44385057	127627-13-8			C31H42N10O8	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=C(C=C3)O)N)C(=O)N	KCFHMBXKJQJYFK-QORCZRPOSA-N	No	-1	682.319	0
44301929	CHEMBL58365			C16H18NO5P	C1=CC=C(C=C1)C2=CC(=CC(=C2)CP(=O)(O)O)CC(C(=O)O)N	DSWZLNIYFFMRJD-OAHLLOKOSA-N	No	-1.9	335.092	0
44146564	136849-88-2			C65H106O32	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O	BGTCFSJRFQXBHW-NILOTJIWSA-N	No	-3.5	1398.667	0
44366192	CHEMBL149268			C16H12ClN3O3	CC1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl	LMUVYJCAFWGNSY-SECBINFHSA-N	No	2.7	329.057	0
44462784	RO5068760			C28H27FIN3O6	CC(C1=CC=CC=C1)C(C(=O)NC2=C(C=C(C=C2)I)F)N3C(=O)C(NC3=O)C4=CC=C(C=C4)OCC(CO)O	MEPDJWRMAAUPBM-UHFFFAOYSA-N	No	3.5	647.093	0
44232546	Rivipansel	D10487		C58H74N6O31S3	CC1C(C(C(C(O1)OC2C(CC(CC2OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)O)OC(=O)C5=CC=CC=C5)C(=O)NCCNC(=O)COCCOCC(=O)NC6=C7C(=CC(=C6)S(=O)(=O)O)C=C(C=C7S(=O)(=O)O)S(=O)(=O)O)NC(=O)C8=CC(=O)NC(=O)N8)O)O)O	VXBNTHRZPJLRSS-PTCSXESPSA-N	No	-2.6	1446.356	0
44152668	Metamizil			C21H28ClNO3	CCN(CC)CC(C)OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.Cl	ZYBYLUFJVWSUII-UHFFFAOYSA-N	Yes	NA	377.176	0
44146842	Larazotide acetate	D09352		C34H59N9O12	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NCC(=O)O)NC(=O)C(C(C)C)NC(=O)CNC(=O)CN.CC(=O)O	NYGCNONRVCGHAT-UFIKZEAMSA-N	Yes	NA	785.428	0
44438955	Harpagide			C15H24O10	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUWSHXDEJOOIND-CLIRKVFFSA-N	No	-3.3	364.137	0
44149107	EINECS 254-250-2			C98H128N20O31	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5CNC6=CC=CC=C56)NC(=O)C7CCCN7C(=O)CNC(=O)C8CCC(=O)N8	LNMSYFTWEWHYHX-UHFFFAOYSA-N	No	-0.7	2081.909	0
44123423	alpha-Methyl-DL-aspartate			C5H8NO4-	CC(CC(=O)[O-])(C(=O)[O-])[NH3+]	CWAYDJFPMMUKOI-UHFFFAOYSA-M	No	-2.4	146.045	-1
44263374	LMST05040020		HMDB0002486	C26H45NO9S2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)S(=O)(=O)O)C)O)O)C	IJHJZQKOSUFQCX-WZJRQFJBSA-N	No	1.8	579.254	0
44269516	64054-40-6			C19H35NO4	CCCCCC(CCC1CCC(=O)N1CCCCCCC(=O)O)O	CBWGHEDGUILASE-UHFFFAOYSA-N	No	3.4	341.257	0
44381655	Ro-23-9424			C31H31F3N8O8S2	CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)OCC4=C(N5C(C(C5=O)NC(=O)C(=NOC)C6=CSC(=N6)N)SC4)C(=O)O)CCF)F	IKYGJSBKPPIKJK-AXPDRVGVSA-N	No	-1.5	764.166	0
44463386	LARGAZOLE			C29H42N4O5S3	CCCCCCCC(=O)SCCC=CC1CC(=O)NCC2=NC(=CS2)C3=NC(CS3)(C(=O)NC(C(=O)O1)C(C)C)C	AXESYCSCGBQJBL-BNQQNEQWSA-N	No	5.5	622.232	0
44421487	CHEMBL225555			C31H34N2O2	CC(C)C(CCCN(C)C1=C2C=CC=CC2=CC3=CC=CC=C31)(C#N)C4=CC(=C(C=C4)OC)OC	CGCWCLVDUMZKAH-UHFFFAOYSA-N	No	7.7	466.262	0
44194975	CHEMBL562219			C16H14Cl3F2N3O2	CC(C1CC1)N2C=C(N=C(C2=O)NC3=C(C=C(C=C3Cl)OC(F)F)Cl)Cl	NFRNVFLIULAQST-ZETCQYMHSA-N	No	5	423.012	0
44473636	UNII-7M24TMZ0HU			C21H21ClN4O	C1CN(CCN1C2=CC=CC=N2)C(=O)C=CC=CC3=CC=CC=C3C#N.Cl	IZEICXCVAMQBTJ-IUXQSRKNSA-N	Yes	NA	380.14	0
44817746	CHEMBL567997			C22H17N5O3	CC1=CC(=CC(=C1)N2C3=C(C=N2)C(=CC=C3)NC(=O)C4=CC5=NO[N+](=C5C=C4)[O-])C	SMUYSUMADVLPKN-UHFFFAOYSA-N	No	4.3	399.133	0
44561915	CHEMBL517094			C21H30N12OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN)CCNC3=NC=NC4=C3NC=N4)C	CZXVJIDZVPXSPI-UHFFFAOYSA-N	No	1	498.239	0
44819180	CHEMBL585676			C20H24N6O2	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)NC(C)C	LMBAOVZSTQPJJK-UHFFFAOYSA-N	No	2.8	380.196	0
44820068	CHEMBL567960			C23H26N4O2	CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=C(C=CC=N4)O	LTEHXASVGIPKAL-UHFFFAOYSA-N	No	4.6	390.206	0
44819707	CHEMBL566276			C21H25N5O2	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)C(C)(C)C	RDMIEDSTUNGWMS-UHFFFAOYSA-N	No	3.7	379.201	0
44820241	CHEMBL567756			C18H16F3N5O2	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)C(F)(F)F	AARVWQDWIQFKJC-UHFFFAOYSA-N	No	2.9	391.126	0
44583115	SCHEMBL571788			C11H21NO3	CCCCCCNCC(=O)CCC(=O)O	FRSRRMYKORSLPV-UHFFFAOYSA-N	No	-1	215.152	0
44611267	CHEMBL565582			C19H27N6O9P	CC(C(=O)OC)N1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	WXMGXJANYOFMTF-AIDOBZTLSA-N	Yes	NA	514.158	0
44561874	CHEMBL459669			C23H40N10O2S	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN=C(N)N)CCCN3CCOCC3)C	OCAFKRDZXCCARP-UHFFFAOYSA-N	No	0.6	520.306	0
44819709	CHEMBL585673			C24H25N5O2	CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC5=NON=C5C=C4	VLCPWHIPLCTDFT-UHFFFAOYSA-N	No	4.4	415.201	0
44820243	CHEMBL583022			C18H16F3N5O2	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=CC=C4C(F)(F)F	NRURPLSZQBHNEP-UHFFFAOYSA-N	No	2.9	391.126	0
44820402	CHEMBL567752			C18H19N5O3	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)OC	QVMAZPPRIYRPAO-UHFFFAOYSA-N	No	2	353.149	0
44819882	CHEMBL567119			C21H24N4O2	CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC=NO4	HKZHQPXESCTHHD-UHFFFAOYSA-N	No	3.9	364.19	0
44539214	SCHEMBL111219			C10H16N2O6S2	CC(=O)N(C(CSSCC(C(=O)O)N)C(=O)O)C(=O)C	IUBBHHOZWDBCIV-MQWKRIRWSA-N	No	-3.8	324.045	0
44561833	CHEMBL510824			C20H32N10OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN)CCCN3C=NC=N3)C	PUNNNHPUPFOHBM-UHFFFAOYSA-N	No	1.3	460.248	0
44819878	CHEMBL568175			C19H21N5O2	CC1=CC(=CC(=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=NON=C4C)C	OMTKAZXXXFMWEA-UHFFFAOYSA-N	No	2.8	351.17	0
44562005	CHEMBL461761			C21H31N13OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN)CCNC3=NC(=NC4=C3NC=N4)N)C	DHNSMISVQPSTCH-UHFFFAOYSA-N	No	0.7	513.25	0
44561872	CHEMBL517272			C22H38N8O2S	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN)CCCN3CCOCC3)C	VNFXIDXCQYNEJH-UHFFFAOYSA-N	No	1.2	478.284	0
44562057	CHEMBL481855			C23H35N15OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN=C(N)N)CCNC3=NC(=NC4=C3NC=N4)N)C	RPROBONYFRZLCZ-UHFFFAOYSA-N	No	0.4	569.287	0
44611541	CHEMBL565800			C25H31N6O9P	COC(=O)C(CC1=CC=CC=C1)N2CCCOP2(=O)COCCN3C=NC4=C3N=CN=C4N.C(=CC(=O)O)C(=O)O	IQQPHCSKWGLPAW-DZMDZIAGSA-N	Yes	NA	590.189	0
44561955	CHEMBL462129			C22H32N14OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN=C(N)N)CCNC3=NC=NC4=C3NC=N4)C	CFHBIYMRQLWELL-UHFFFAOYSA-N	No	0.4	540.26	0
44819880	CHEMBL567348			C22H21N5O2	CC1=CC(=CC(=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC5=NON=C5C=C4)C	FFHFPHOSEKNZLN-UHFFFAOYSA-N	No	3.5	387.17	0
44561836	CHEMBL509871			C21H36N8O2S	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN)CCCN3CCOCC3)C	CZERMKLIJOSCAJ-UHFFFAOYSA-N	No	0.8	464.268	0
44819414	NA			C26H25N7O6	C1=CC=C(C=C1)COC2=NC(=NC3=NC=C(N=C32)CNC4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O)N	OEHFBDHKRLMANV-UHFFFAOYSA-N	No	0.2	531.187	0
44611405	CHEMBL585119			C22H33N6O9P	CC(C)CC(C(=O)OC)N1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	ZUCHQWFULNKHQX-ZVYUDCORSA-N	Yes	NA	556.205	0
44623937	UNII-5L3SX16QBQ			C20H34N6O2	CCCC(C)OC1=NC2=C(C(=N1)N)NC(=O)N2CCCCCN3CCCCC3	LFMPVTVPXHNXOT-HNNXBMFYSA-N	No	3	390.274	0
44561954	CHEMBL461570			C22H32N12OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN)CCNC3=NC=NC4=C3NC=N4)C	FZIWIRCVGIWARM-UHFFFAOYSA-N	No	1.4	512.254	0
44820245	CHEMBL576202			C17H16N6O4	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)[N+](=O)[O-]	IETILKBQLFYITP-UHFFFAOYSA-N	No	1.9	368.123	0
44561834	CHEMBL453081			C20H32N12OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN=C(N)N)CCCN3C=NC=N3)C	RIVRGXNFWVNMHQ-UHFFFAOYSA-N	No	0.3	488.254	0
44819883	CHEMBL585672			C22H32N4OS	CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C(CCSC)N	UIGBDOHIJHLKII-OYKVQYDMSA-N	No	3.6	400.23	0
44562007	CHEMBL458327			C22H33N15OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN=C(N)N)CCNC3=NC(=NC4=C3NC=N4)N)C	BMUMVPNTHATGDW-UHFFFAOYSA-N	No	0.1	555.271	0
44631854	CHEMBL589766			C32H38FN3O5	CC(C)OC(=O)C1=CN(CC(C2=C1NC3=C2C=CC(=C3)F)(C)C)C(=O)C4=CC=C(C=C4)OCCCN5CCOCC5	PIVQVFFIZHFKHL-UHFFFAOYSA-N	No	5	563.28	0
44611545	CHEMBL584065			C18H25N6O9P	COC(=O)CN1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	NLCRHIUHDZDUPB-WLHGVMLRSA-N	Yes	NA	500.142	0
44817745	CHEMBL583015			C24H21N5O3	CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=N2)C(=CC=C3)NC(=O)C4=CC5=NO[N+](=C5C=C4)[O-]	NLCAUSUXWPTRCT-UHFFFAOYSA-N	No	5.2	427.164	0
44611684	CHEMBL566412			C22H33N6O9P	CCOC(=O)C(C(C)C)N1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	PZYRDJIWAYUXNJ-NQHSNKBNSA-N	Yes	NA	556.205	0
44820069	CHEMBL567325			C24H28N4O4	CCOC(=O)C1=NOC=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)C(C)(C)C	BCTDBMGJBMEKAQ-UHFFFAOYSA-N	No	4.2	436.211	0
44610732	SCHEMBL853863			C24H30FN5OS	CC1=NN(C2=C1C=C(S2)C(=O)NC3=CC(=C(C=C3)N4CCN(CC4)C)F)C5CCCCC5	ARRIDJOPWFLTTP-UHFFFAOYSA-N	No	4.9	455.216	0
44820070	CHEMBL567326			C18H16F3N5O3	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)OC(F)(F)F	XREZYSWKHRIZGS-UHFFFAOYSA-N	No	3.2	407.121	0
44820405	CHEMBL566728			C19H17F3N6O3	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)NC(=O)C(F)(F)F	APBPQHDQKUSHHL-UHFFFAOYSA-N	No	2.3	434.131	0
44561796	CHEMBL453601			C20H32N12OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN=C(N)N)CCN3C=NC=N3)C	CTKYXOUPLNHJJL-UHFFFAOYSA-N	No	0.3	488.254	0
44611680	CHEMBL566833			C22H33N6O9P	CCOC(=O)C(C(C)C)N1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	PZYRDJIWAYUXNJ-JMMXLIHASA-N	Yes	NA	556.205	0
44572388	CHEMBL475171			C25H45NO8	CCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O	IVKMSPXFPWQBNA-UHFFFAOYSA-N	No	6.1	487.315	0
44561912	CHEMBL460274			C25H34N8OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN)CCC3=CNC4=CC=CC=C43)C	QEAGJTIZCDKHJN-UHFFFAOYSA-N	No	3.3	494.258	0
44820407	CHEMBL567346			C21H20N8O4	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)NC(=O)C5=NON=C5C	XKTIMIFWWMILAP-UHFFFAOYSA-N	No	1.4	448.161	0
44820072	CHEMBL567345			C23H19F3N4O2S	CC1=NC2=C(S1)C=CC(=C2)C(=O)NC3CCCC4=C3C=NN4C5=CC=C(C=C5)OC(F)(F)F	CPHNNSWTKHVPQG-UHFFFAOYSA-N	No	5.5	472.118	0
44611265	CHEMBL566843			C19H27N6O9P	CC(C(=O)OC)N1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	WXMGXJANYOFMTF-YWRAOZIXSA-N	Yes	NA	514.158	0
44561914	CHEMBL459469			C26H36N10OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN=C(N)N)CCC3=CNC4=CC=CC=C43)C	OZNALEYSZNRODJ-UHFFFAOYSA-N	No	2.7	536.279	0
44819184	CHEMBL567559			C20H24N6O2	CC1=NON=C1C(=O)NC2CCCC3=C2N=NN3C4=CC=C(C=C4)C(C)(C)C	HTOKQCSNSHYYAP-UHFFFAOYSA-N	No	3.2	380.196	0
44820404	CHEMBL576245			C17H16BrN5O2	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)Br	MLSHHCIDWRCSKR-UHFFFAOYSA-N	No	2.7	401.049	0
44561795	CHEMBL452821			C19H30N12OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN=C(N)N)CCN3C=NC=N3)C	YEERUWKNHQBBNS-UHFFFAOYSA-N	No	-0.1	474.239	0
44561835	CHEMBL453341			C21H34N12OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN=C(N)N)CCCN3C=NC=N3)C	AIWYRNAYVSFPBC-UHFFFAOYSA-N	No	0.6	502.27	0
44562006	CHEMBL461762			C22H33N13OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN)CCNC3=NC(=NC4=C3NC=N4)N)C	NNVYGOUXMXWRPW-UHFFFAOYSA-N	No	1	527.265	0
44561873	CHEMBL459668			C22H38N10O2S	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN=C(N)N)CCCN3CCOCC3)C	UFDFMGFHBAPNJD-UHFFFAOYSA-N	No	0.2	506.29	0
44561956	CHEMBL458152			C23H34N14OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN=C(N)N)CCNC3=NC=NC4=C3NC=N4)C	YOTPPGAYRKYOQB-UHFFFAOYSA-N	No	0.8	554.276	0
44558533	SCHEMBL19208035			C14H10Cl4	C1=CC=C(C=C1)C(C(C2=CC=C(C=C2)Cl)Cl)(Cl)Cl	ANAUZNNBLWIRMP-UHFFFAOYSA-N	No	5.6	319.951	0
44611686	CHEMBL585020			C22H33N6O9P	CCOC(=O)C(C(C)C)N1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	PZYRDJIWAYUXNJ-QFHVZNOESA-N	Yes	NA	556.205	0
44819181	CHEMBL576246			C17H18N6O2	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)N	IMEVNTFQVFKCSI-UHFFFAOYSA-N	No	1.4	338.149	0
44819708	CHEMBL568212			C24H25N5O3	CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC5=NO[N+](=C5C=C4)[O-]	NCGKZLDBMHCUQN-UHFFFAOYSA-N	No	4.6	431.196	0
44817920	CHEMBL567766			C19H17N5O2	CC1=CC(=CC(=C1)N2C3=C(C=N2)C(=CC=C3)NC(=O)C4=NON=C4C)C	VSEMJQPLMUNBSC-UHFFFAOYSA-N	No	3.4	347.138	0
44820242	CHEMBL583436			C18H16F3N5O2	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=CC(=C4)C(F)(F)F	VICSERLKYKGJRJ-UHFFFAOYSA-N	No	2.9	391.126	0
44602471	genistein 4',7-disulfate			C15H10O11S2	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OS(=O)(=O)O)OS(=O)(=O)O	OIWNCXQGSYSVIR-UHFFFAOYSA-N	No	1.5	429.966	0
44611411	"fumaric acid; methyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-3-yl]-3-methyl-butanoate"			C21H31N6O9P	CC(C)C(C(=O)OC)N1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	ZIFVOYKZJCOGHT-DBAPDDGZSA-N	Yes	NA	542.189	0
44820403	CHEMBL567558			C17H16FN5O2	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)F	KYHSIOUGBBPCAG-UHFFFAOYSA-N	No	2.1	341.129	0
44820240	CHEMBL576450			C18H20F3N3O2S	CSCCC(=O)NC1CCCC2=C1C=NN2C3=CC=C(C=C3)OC(F)(F)F	TVORCCNJIAZIDQ-UHFFFAOYSA-N	No	3.6	399.123	0
44611547	CHEMBL565365			C22H33N6O9P	CCC(C)C(C(=O)OC)N1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	BMBRDWHRKGEXKE-WXFSLTGDSA-N	Yes	NA	556.205	0
44561797	CHEMBL508237			C19H30N10OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN)CCCN3C=NC=N3)C	YWGDLJYDHXVFCY-UHFFFAOYSA-N	No	0.9	446.232	0
44820406	CHEMBL566481			C22H26N6O3	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)NC(=O)C(C)(C)C	QHZVULJGKOCPKO-UHFFFAOYSA-N	No	2.6	422.207	0
44817747	CHEMBL566480			C21H21N5O2	CC1=NON=C1C(=O)NC2=CC=CC3=C2C=NN3C4=CC=C(C=C4)C(C)(C)C	CSYNONRKENQQDL-UHFFFAOYSA-N	No	4.3	375.17	0
44820071	CHEMBL568176			C19H17F3N4O3	CC1=NOC=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)OC(F)(F)F	OOCTUXULUGTOAW-UHFFFAOYSA-N	No	3.5	406.125	0
44631903	PF-3644022			C21H18N4OS	CC1CNC2=C(C(=O)N1)SC3=C2C4=C(C=C3)N=C(C=C4)C5=CN=C(C=C5)C	CMWRPDHVGMHLSZ-GFCCVEGCSA-N	No	4	374.12	0
44561747	CHEMBL507948			C18H28N10OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN)CCN3C=NC=N3)C	FUFQYNLHOICUAM-UHFFFAOYSA-N	No	0.5	432.217	0
44819354	CHEMBL567560			C21H27N5O	CC1=NON=C1CNC2CCCC3=C2C=NN3C4=CC=C(C=C4)C(C)(C)C	MALQOZUEYJBQGA-UHFFFAOYSA-N	No	3.5	365.222	0
44561913	CHEMBL460275			C25H34N10OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN=C(N)N)CCC3=CNC4=CC=CC=C43)C	KDHVBAWFLMDXCO-UHFFFAOYSA-N	No	2.3	522.264	0
44561794	CHEMBL508209			C19H30N10OS	CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN)CCN3C=NC=N3)C	AWDYOCKRFNFPJT-UHFFFAOYSA-N	No	0.9	446.232	0
44611682	"fumaric acid; isopropyl (2S)-2-[2-[2-(6-aminopurin-9-yl)ethoxymethyl]-2-oxo-1,3,2$l^{5}-oxazaphosphinan-3-yl]-3-methyl-butanoate"			C23H35N6O9P	CC(C)C(C(=O)OC(C)C)N1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	XCFZNYYKZDLVDL-CSUZDLOCSA-N	Yes	NA	570.22	0
44630462	Quinine hydrochloride			C20H25ClN2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl	LBSFSRMTJJPTCW-RKMBFONDSA-N	Yes	NA	360.16	0
44629934	Streptomycin sulfate			C21H39N7O12	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O	UCSJYZPVAKXKNQ-YIFRGMIZSA-N	No	-8	581.266	0
44814488	104874-50-2			C21H28O4	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C(=O)O)C(=C1)O	YOVRGSHRZRJTLZ-HOTGVXAUSA-N	No	6.3	344.199	0
44630173	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-CLTZFDELSA-N	No	7.4	396.339	0
44634701	14930-96-2			C29H37NO5	CC1CCCC(C=CC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	GBOGMAARMMDZGR-FFXRSMCQSA-N	No	3.4	479.267	0
44563898	leukotriene C4			C30H47N3O9S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	GWNVDXQDILPJIG-YKRBYRBKSA-N	No	0.7	625.303	0
44629924	58207-19-5			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-XNQAQEGKSA-N	Yes	NA	460.157	0
44634639	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-MCEJQGQESA-N	No	2	280.167	0
44629456	Ilotycin			C37H68NO13+	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)[NH+](C)C)O)(C)O)C)C)O)(C)O	ULGZDMOVFRHVEP-RWJQBGPGSA-O	No	2.7	734.469	1
44630435	Phytin			C12H36CaO48P12	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Ca]	UAFPBWORRTZESN-UHFFFAOYSA-N	Yes	NA	1359.685	0
44715324	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-FJUULPFHSA-N	No	2.7	507.262	0
44724350	Mexitil			C11H18ClNO	CC1=C(C(=CC=C1)C)OCC(C)[NH3+].[Cl-]	NFEIBWMZVIVJLQ-UHFFFAOYSA-N	Yes	NA	215.108	0
44630229	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-ZMUFYSAGSA-N	No	-3.9	1228.572	0
44828546	103980-44-5			C19H18ClN5O7S3	[H+].CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O.[Cl-]	KEQFDTJEEQKVLM-JUODUXDSSA-N	Yes	NA	559.006	0
44629940	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-NAWDDHMCSA-N	No	-1.2	804.378	0
44656683	Norethindrone acetate			C22H28O3	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C	IMONTRJLAWHYGT-NBLXDEHISA-N	No	3.5	340.204	0
44593372	Streptomycin sulfate			C21H41N7O16S	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O	CFCMMYICHMLDCC-ZSUPRIELSA-N	Yes	NA	679.233	0
44584733	Punicalagin			C48H28O30	C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O	ZJVUMAFASBFUBG-UYMKNUMKSA-N	No	1.7	1084.067	0
44584244	Trabectedin			C39H43N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	PKVRCIRHQMSYJX-HUROZDROSA-N	No	3.4	761.262	0
44593387	apicidin			C34H49N5O6	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC	JWOGUUIOCYMBPV-VWIQTCEGSA-N	No	4.4	623.368	0
44575473	Methyllycaconitine			C37H50N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	XLTANAWLDBYGFU-BVFBBISOSA-N	No	1	682.347	0
44630038	Acridine orange			C17H20Cl3N3Zn	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C.Cl.Cl[Zn]Cl	VADJQOXWNSPOQA-UHFFFAOYSA-L	Yes	NA	435.001	0
44629917	SODIUM CHOLATE			C24H39NaO5	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	NRHMKIHPTBHXPF-SDTWYKGJSA-M	Yes	NA	430.27	0
44564218	Resiniferatoxin			C37H40O9	CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	DSDNAKHZNJAGHN-GGIHZKEUSA-N	No	4.5	628.267	0
44630243	Nitogenin			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-XPMUQOCRSA-N	No	5.7	414.313	0
44630464	Scopolamine hydrobromide			C17H22BrNO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br	WTGQALLALWYDJH-IEVKWVHPSA-N	Yes	NA	383.073	0
44629990	2',3',5'-Tri-O-acetyluridine			C15H18N2O9	CC(=O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C	AUFUWRKPQLGTGF-RWDKGTSBSA-N	No	-0.5	370.101	0
44575838	atractyloside			C30H44K2O16S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]	IUCNQFHEWLYECJ-CXCSZTQTSA-L	Yes	NA	802.134	0
44630233	UNII-IZ715T4SBU			C20H20	C=CC1=CC=C(C=C1)C=C.C=CC1=CC(=CC=C1)C=C	FPGQQGSCYCLTTB-UHFFFAOYSA-N	Yes	NA	260.157	0
44825326	myo-Inositol-1,3,4,5-tetrakisphosphate			C6H12O18P4-4	C1(C(C(C(C(C1OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])O)OP(=O)(O)[O-])O	CIPFCGZLFXVXBG-FTSGZOCFSA-J	No	-8.4	495.897	-4
44610678	Edoxaban tosylate			C31H38ClN7O7S2	CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C	ZLFZITWZOYXXAW-QXXZOGQOSA-N	Yes	NA	719.196	0
44715213	Vomitoxin			C15H20O6	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO	LINOMUASTDIRTM-GPBIUMILSA-N	No	-0.7	296.126	0
44826052	Adenosine,periodate oxidized			C10H11N5O4	C1=NC2=C(C(=N1)N)N=CN2C(C=O)OC(CO)C=O	ILMNSCQOSGKTNZ-RNFRBKRXSA-N	No	-1.6	265.081	0
44630107	Borneol			C10H18O	CC1(C2CCC1(C(C2)O)C)C	DTGKSKDOIYIVQL-HHCGNCNQSA-N	No	2.7	154.136	0
44629796	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-OLPJAUBDSA-N	No	4.4	332.235	0
44576040	Chebulagic acid			C41H30O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	HGJXAVROWQLCTP-BVTGIWGTSA-N	No	0.4	954.097	0
44629935	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-HRAVRIHDSA-N	No	2.1	842.514	0
44602409	Trimetaphani camsilas			C32H40N2O5S2	CC1(C2CCC1(C(=O)C2)CS(=O)(=O)[O-])C.C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5	HALWUDBBYKMYPW-STOWLHSFSA-M	Yes	NA	596.238	0
44559302	Potassium carboxyatractyloside			C31H44K2O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+]	FPJGZZYAZUKPAD-DPIVFRHISA-L	Yes	NA	846.124	0
44567051	Lysocellin			C34H60O10	CCC(C1C(CC(O1)(C)C2(C(CC(O2)(CC)C(CC)O)C)O)C)C(=O)C(C)C(C(C)C3C(CC(C(O3)CC(=O)OO)C)C)O	QYWGMFHIXAJJEG-KEFJCSOTSA-N	No	4.8	628.419	0
44629966	1113-83-3			C11H19NO10	C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O	FDJKUWYYUZCUJX-FRLHUPNUSA-N	No	-4.1	325.101	0
44630304	Gibberellin A3			C19H22O6	CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O	IXORZMNAPKEEDV-AFTJMJRQSA-N	No	0.2	346.142	0
44890813	214139-20-5			C4H11NO3	CC(CN)C(=O)O.O	DJNUQSALULMICR-UHFFFAOYSA-N	Yes	NA	121.074	0
44634642	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-PYEARERXSA-N	No	3.4	364.071	0
44550597	1038915-64-8			C19H21ClN4O	C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N.Cl	YXYDNYFWAFBCAN-PFEQFJNWSA-N	Yes	NA	356.14	0
44585445	Sodium artelinate			C23H29NaO7	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)[O-])C.[Na+]	DLDAUVZOFWOFKP-JBPNRQLNSA-M	Yes	NA	440.181	0
44582273	Sordarin			C27H40O8	CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C(C(C(O5)C)OC)O)O	OGGVRVMISBQNMQ-UQYLMRGISA-N	No	1.5	492.272	0
44576209	Isocyperol			C15H24O	CC(=C)C1CCC2(CCC(C(=C)C2C1)O)C	CZFHAODYOVXPIQ-FFHGMXDLSA-N	No	4	220.183	0
44587252	Icariside II			C27H30O10	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O)O)C4=CC=C(C=C4)OC)O)O)O	NGMYNFJANBHLKA-XAPMVYOVSA-N	No	3.5	514.184	0
44592719	Michellamine B			C46H48N2O8	CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC(=C(C4=C(C=C(C=C34)C)OC)O)C5=C(C6=C(C=C(C=C6C(=C5)C7=C8CC(NC(C8=C(C=C7O)O)C)C)C)OC)O	GMLBVLXDRNJFGR-WAPCQROESA-N	No	8.3	756.341	0
44560455	LP 533401			C27H22F4N4O3	C1=CC(=CC(=C1)F)C2=CC=C(C=C2)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)CC(C(=O)O)N)N	JZWUKILTKYJLCN-XEGCMXMBSA-N	No	2.9	526.163	0
44584264	CHEMBL465001			C20H24O6	CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCCC25CO5)CO	KRDZPLIXVXKNST-AVIVPSALSA-N	No	1.4	360.157	0
44558536	Amineptine hydrochloride			C22H28ClNO2	C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O.Cl	VDPUXONTAVMIKZ-UHFFFAOYSA-N	Yes	NA	373.181	0
44511035	HYDROQUININE			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-KRLTWTMGSA-N	No	3.1	326.199	0
44629926	Clindamycin phosphate			C18H34ClN2O8PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	UFUVLHLTWXBHGZ-KLRJKPRYSA-N	No	-1.2	504.146	0
44584063	Azadirachtin A			C35H44O16	CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	FTNJWQUOZFUQQJ-GEPYADMXSA-N	No	-0.6	720.263	0
44566607	Deglucocyclamin			C52H84O22	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C	JXTOWLUQSHIIDP-TYIURIOSSA-N	No	-1.1	1060.545	0
44563408	Cleistanthin			C28H28O11	COC1COC(C(C1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6	FCOQWUOWHWHTJP-DZXBDMBVSA-N	No	3	540.163	0
44715214	3-Acetyldeoxynivalenol			C17H22O7	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO	ADFIQZBYNGPCGY-ZVGXDTLWSA-N	No	-0.1	338.137	0
44583006	CHEMBL452924			C14H13N4NaO5S	CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]	LOGHIOFTXJWNRY-UHFFFAOYSA-M	Yes	NA	372.05	0
44566918	Periplocymarin			C30H46O8	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)OC)O	XRWQBDJPMXRDOQ-ZVXDPGNRSA-N	No	1.2	534.319	0
44563965	UNII-WLI0S741IL			C21H45N5O11S	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC.OS(=O)(=O)O	NWQISSNHRDDWRM-FDJABWOBSA-N	Yes	NA	575.284	0
44587015	Kahalalide F			C75H124N14O16	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C	RCGXNDQKCXNWLO-WLEIXIPESA-N	No	7.4	1476.932	0
44559452	cyclo-(Pro1-Trp-Leu-Thr-Pro2-Gly-Phe)			C42H54N8O8	CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)C(C)O	GAMOBFCKXWLTIY-SKOSDCFOSA-N	No	3	798.406	0
44559624	Bouvardin			C40H48N6O10	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C	TWOWSRSKGJSZHZ-VRHDFFKNSA-N	No	1.9	772.343	0
44630317	hecogenin			C27H42O4	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	QOLRLLFJMZLYQJ-AOHUWMDTSA-N	No	4.8	430.308	0
44583885	Incensole			C20H34O2	CC1=CCCC(=CCC2(CCC(O2)(C(CC1)O)C)C(C)C)C	SSBZLMMXFQMHDP-REDNKFHQSA-N	No	4.1	306.256	0
44583834	Koumine			C20H22N2O	CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C	VTLYEMHGPMGUOT-XMHJOAAQSA-N	No	2.5	306.173	0
44585558	U-51605			C20H32N2O2	CCCCCCC=CC1C2CC(C1CC=CCCCC(=O)O)N=N2	SRIZDZJPKIYUPZ-ACGFIOGVSA-N	No	5.3	332.246	0
44584752	Wilformine			C38H47NO18	CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C	QIHHQEWWGMEJTH-VWEYKOQISA-N	No	0.5	805.279	0
44631202	Nimbolide			C27H30O7	CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C	JZIQWNPPBKFOPT-ABLZDQEHSA-N	No	2.2	466.199	0
44634758	DEACETYLTAXOL			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-JPRDBURJSA-N	No	1.9	811.32	0
44561398	Tenacissoside G			C42H64O14	CC=C(C)C(=O)OC1C2C3(CCC(CC3CCC24C5(O4)CCC(C5(C1OC(=O)C)C)C(=O)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)O)OC)C	OHDJGUWKOIBIKY-SGFNNURDSA-N	No	3.1	792.43	0
44587062	Myrtucommulone A			C38H52O10	CC(C)C(C1=C(C(=C(C(=C1O)C(=O)C(C)C)O)C(C2=C(C(C(=O)C(C2=O)(C)C)(C)C)O)C(C)C)O)C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O	BIHONVMOJSPPFL-RTBURBONSA-N	No	7.2	668.356	0
44511349	ISOERIANIN			C18H22O5	CC(C1=CC(=C(C=C1)OC)O)C2=CC(=C(C(=C2)OC)OC)OC	QYGLZHAKPJPOGY-UHFFFAOYSA-N	No	3.7	318.147	0
44575990	Siegeskaurolic acid			C20H32O3	CC12CCCC(C1CCC34C2CCC(C3)C(C4)CO)(C)C(=O)O	HHAMKMUMKLXDFQ-IHAQYFQTSA-N	No	4.8	320.235	0
44560289	UCB-35625			C29H37Cl2N2O2+	CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5CCCCCC5	ZTXGBIXSMSZDOC-UHFFFAOYSA-O	No	7.6	515.223	1
44559609	Bryostatin 5			C44H66O17	CC(C)CC(=O)OC1CC2CC(CC(=O)OC(CC3CC(=CC(=O)OC)C(C(O3)(C(C=CC4CC(=CC(=O)OC)CC(O4)CC(C1(C)C)(O2)O)(C)C)O)OC(=O)C)C(C)O)O	JEHAMBABWZFXRB-VLDMEYGPSA-N	No	2.8	866.43	0
44574209	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-WGQXSCKOSA-N	No	0.6	1663.492	0
44560288	CHEMBL486030			C29H37Cl2IN2O2	CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5CCCCCC5.[I-]	FMZVFKYDLOAOJE-UHFFFAOYSA-N	Yes	NA	642.128	0
44584289	Verticillin A			C30H28N6O6S4	CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C)O	IMGTYEJTVRXGLW-DGCYEQIUSA-N	No	1	696.095	0
44571006	Flutax 2			C71H64F2N2O21	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC(=O)C(C)NC(=O)C8=CC(=C(C=C8)C9=C1C=C(C(=O)C=C1OC1=CC(=C(C=C19)F)O)F)C(=O)O)C)OC(=O)C	UTOYCOKRJWZPNT-SQNCZLKBSA-N	No	5.4	1318.397	0
44583372	CHEMBL506616			C34H35N5O4	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6	GIZJWWQFOGQPRY-GCXHJFECSA-N	No	4.2	577.269	0
44566108	UVI 3003			C28H36O4	CCCCCOC1=CC2=C(C=C1C3=C(C=CC(=C3)C=CC(=O)O)O)C(CCC2(C)C)(C)C	APJSHECCIRQQDV-ZRDIBKRKSA-N	No	8	436.261	0
44575286	PHYSALIN D			C28H32O11	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C	DUGJJSWZRHBJJK-IGRMCQLTSA-N	No	-0.8	544.194	0
44577296	CHEMBL513521			C25H34Cl2N4O2S	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCOC(=O)CCCN.Cl	QLSODQWNKDAMMX-UHFFFAOYSA-N	Yes	NA	524.178	0
44563351	CHEMBL472574			C29H42N4O6	CCC1(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCCCC(=O)C(C)O)CC3=CC=CC=C3)C	XQURZRWZWZDDKH-XLSSLVJHSA-N	No	2.2	542.31	0
44559595	Musettamycin			C36H45NO14	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)N(C)C)O	PXKJRTZJMGPOGS-HSCQWZBZSA-N	No	3.1	715.284	0
44609795	AZD-1208			C21H21N3O2S	C1CC(CN(C1)C2=C(C=CC=C2C=C3C(=O)NC(=O)S3)C4=CC=CC=C4)N	MCUJKPPARUPFJM-YAJBTMAUSA-N	No	3.6	379.135	0
45357887	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-LJXHFVHTSA-N	No	3.1	298.178	0
45485394	CHEMBL570255			C21H20O10	CC1C(C(C(C(O1)OC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)O)O)O)O	WGHLEUNKVYLZRP-GRYCFJOISA-N	No	1	432.106	0
45082402	cysteine allyl ester			C6H11NO2S	C=CCOC(=O)C(CS)N	DVSVPBIMIUTWKK-YFKPBYRVSA-N	No	0.2	161.051	0
45480625	CHEBI:59465			C16H30O10	CC1C(C(C(C(O1)O)OC)OC)OC2C(C(C(C(O2)COC)O)OC)O	ZKQSBMMRFRSVRB-MOCMKUFQSA-N	No	-2.1	382.184	0
45040259	Polaprezinc			C9H11N4O3Zn-	C1=C(NC=N1)CC(C(=O)[O-])[N-]C(=O)CC[NH-].[Zn+2]	IUWLTSZHVYHOHY-FJXQXJEOSA-L	Yes	NA	287.012	-1
45095993	CTK8I3651			C9H16O2	CC(C)C1CCC(C1=O)(C)O	NQPRYYQJFXUMBB-UHFFFAOYSA-N	No	1.4	156.115	0
45122324	L-lysyl-D-alanine			C9H19N3O3	CC(C(=O)O)NC(=O)C(CCCCN)N	QOOWRKBDDXQRHC-RQJHMYQMSA-N	No	-3.5	217.143	0
45086566	2-chloro-L-alanine			C3H6ClNO2	CC(C(=O)O)(N)Cl	YIQPUJZXAGQSKG-VKHMYHEASA-N	No	-2.5	123.009	0
45489590	NA			C21H28O5	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O	OIGNJSKKLXVSLS-ODFJHDGISA-N	No	1.6	360.194	0
45489984	Cholesteryl hydrogen succinate			C31H50O4	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C	WLNARFZDISHUGS-VIUDTOOOSA-N	No	8.5	486.371	0
45109806	N-Choloylglycine			C26H43NO6	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	RFDAIACWWDREDC-NLKBZSSJSA-N	No	2.9	465.309	0
45480626	CHEBI:59470			C15H28O9	CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)C)O)OC)OC)OC)O	KPABGRBZXZVGRX-ACTSOFCJSA-N	No	-1.6	352.173	0
45089103	NA			C7H9NO2	C1C=C(C=CC1N)C(=O)O	JBKQFPCCYZNWCP-UHFFFAOYSA-N	No	-2.2	139.063	0
45085345	SCHEMBL14321999			C7H14O2	CC(=O)CC(C)(C)CO	ZTNAKDVIWREFEK-UHFFFAOYSA-N	No	0.4	130.099	0
45102612	CAY10650			C28H25NO6	CC(C)C(=O)C1=CN(C2=C1C=C(C=C2)C(=O)O)CC(=O)COC3=CC=C(C=C3)OC4=CC=CC=C4	HTOJZPHWNDZOPQ-UHFFFAOYSA-N	No	5.3	471.168	0
45480593	Globotriose			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-KLBXQZKASA-N	No	-6.9	504.169	0
45480566	Gal-alpha1,2-Gal			C12H22O11	C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O	HIWPGCMGAMJNRG-JZSVMVJISA-N	No	-4.2	342.116	0
45358029	Vidarabinemonophosphate			C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	UDMBCSSLTHHNCD-DGPXGRDGSA-N	No	-3.5	347.063	0
45102794	SCHEMBL257159			C7H14N2O5	CC(C)C(C(=O)OCCO[N+](=O)[O-])N	IKCDUFWXQFHRRU-UHFFFAOYSA-N	No	0.8	206.09	0
45480590	Gal(alpha1-3)Man			C12H22O11	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	QIGJYVCQYDKYDW-QRQJNGMPSA-N	No	-4.2	342.116	0
45357796	UNII-R43D2573WO			C30H46NO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3	BIDNLKIUORFRQP-FLODCBCLSA-N	No	6.2	563.301	0
45359090	SCHEMBL411290			C34H35NO10S	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O	VHXYPEXOSLGZKH-WONXJRQXSA-N	No	2.3	649.198	0
45073452	SCH 79797 dihydrochloride			C23H27Cl2N5	CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N.Cl.Cl	NNJTXSQXGHYXAJ-UHFFFAOYSA-N	Yes	NA	443.164	0
45379850	phenylserine			C9H11NO3	C1=CC=C(C=C1)NC(CO)C(=O)O	CXIYBDIJKQJUMN-QMMMGPOBSA-N	No	0.9	181.074	0
45040537	SCHEMBL422014			C11H7NOS	C1=CC=C2C(=C1)C3C=CSC3=NC2=O	AEQZALOENRXPBU-UHFFFAOYSA-N	No	2	201.025	0
45487993	CHEMBL567894			C22H33N6O9P	CCOC(=O)C(C(C)C)N1CCCOP1(=O)COCCN2C=NC3=C2N=CN=C3N.C(=CC(=O)O)C(=O)O	PZYRDJIWAYUXNJ-XLNYSANGSA-N	Yes	NA	556.205	0
45479662	22139-72-6			C11H11NO2	COC1=CC2=C(C=C1)NC=C2CC=O	XVHHCGDXCDKKLH-UHFFFAOYSA-N	No	1.4	189.079	0
45266894	GalNAc-GD1a carbohydrate moiety			C56H92N4O42	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)CO)OC4C(C(OC(C4O)CO)OC5C(OC(C(C5OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)OC7C(OC(C(C7O)O)O)CO)CO)NC(=O)C)O)O	CCMSKXCJWXHQAI-VRYPMZJXSA-N	No	-15.6	1492.519	0
45378198	NA			C20H36N4O8	CC(C)CC(C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)N	NBKGJCXFOPCMMN-AJNGGQMLSA-N	No	-3.1	460.253	0
45102767	CHEMBL1939222			C10H8Cl2N2O2	C1=C(C=C(C=C1Cl)Cl)OCC2=CC(=O)NN2	HTSQRRQNKJNSLH-UHFFFAOYSA-N	No	2.5	257.996	0
45480628	3,6-di-O-methyl-beta-D-glucopyranose			C8H16O6	COCC1C(C(C(C(O1)O)O)OC)O	HXTJYTSBXOATMS-UIAUGNHASA-N	No	-2.1	208.095	0
45082566	52868-62-9			C5H11NO3S	CSCCC(C(=O)O)(N)O	AQPJRTNUBAWORL-RXMQYKEDSA-N	No	-3.1	165.046	0
45357367	STREPTOZOTOCIN			C8H15N3O7	CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O	ZSJLQEPLLKMAKR-UHEPRFFZSA-N	No	-1.4	265.091	0
45358871	Tropisetron hydrochloride			C17H21ClN2O2	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.Cl	XIEGSJAEZIGKSA-FXMYHANSSA-N	Yes	NA	320.129	0
45358131	hesperidin			C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-DPTDPGGASA-N	No	-1.1	610.19	0
45356935	Vincristine sulfate			C46H58N4O14S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	AQTQHPDCURKLKT-VEGNXYBXSA-N	Yes	NA	922.367	0
45356929	NEOMYCIN SULFATE			C23H52N6O25S3	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	KWBUARAINLGYMG-FRMLTBNYSA-N	Yes	NA	908.214	0
45073394	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-VXPHABEJSA-N	No	6.8	400.334	0
45157623	Fluorescein sodium			C20H12NaO5	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O.[Na]	KHBIARCXLUWABL-UHFFFAOYSA-N	Yes	NA	355.058	0
45028186	1, platinum complex, trans-			C9H16N2O3Pt	CC(C(=O)[O-])[O-].C1CC(C1C[NH-])C[NH-].[Pt+4]	HADHSETVEMCBPU-TYOUJGAFSA-M	Yes	NA	395.081	0
45358148	Saikosaponin A			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O	KYWSCMDFVARMPN-VEIYWVLQSA-N	No	2.5	780.466	0
45073403	Vincristine sulfate			C46H58N4O14S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	AQTQHPDCURKLKT-MIXRJWGYSA-N	Yes	NA	922.367	0
45266605	palmitoyl CoA			C37H62N7O17P3S-4	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	MNBKLUUYKPBKDU-BBECNAHFSA-J	No	1.4	1001.314	-4
45357419	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-ZAXAODHASA-N	No	1	915.519	0
45358104	Verbascoside			C29H36O15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O	FBSKJMQYURKNSU-RGPIVSQRSA-N	No	-0.5	624.205	0
45358767	pirarubicin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-CBIZWKIZSA-N	No	2.7	627.232	0
45357041	clindamycin			C18H33ClN2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	KDLRVYVGXIQJDK-ZUWRKQLMSA-N	No	2.2	424.18	0
45114162	Rosuvastatin			C22H27CaFN3O6S+	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Ca+2]	XDIJJHVJIZNZGO-DHMAKVBVSA-M	Yes	NA	520.123	1
45266618	prostaglandin-H2			C20H31O5-	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)[O-])OO2)O	YIBNHAJFJUQSRA-YNNPMVKQSA-M	No	4.4	351.217	-1
45157711	Citreoviridin			C23H30O6	CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O	JLSVDPQAIKFBTO-JMZHKIFESA-N	No	2.6	402.204	0
45266847	Biperiden HCl			C21H30ClNO	C1CC[NH+](CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O.[Cl-]	RDNLAULGBSQZMP-UHFFFAOYSA-N	Yes	NA	347.202	0
45357193	HYDROXOCOBALAMIN			C62H90CoN13O15P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]	DQOCFCZRZOAIBN-IQFXPAJWSA-L	Yes	NA	1346.575	0
45358084	CEFTIZOXIME SODIUM			C13H12N5NaO5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	ADLFUPFRVXCDMO-VYHCPXKMSA-M	Yes	NA	405.018	0
45114068	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-ONDMGMIHSA-N	No	4.1	874.508	0
45253964	Glycerine trioleate, 99%			C57H104O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	PHYFQTYBJUILEZ-BSCDBXJPSA-N	No	22.4	884.783	0
45356271	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-WUXSEAQRSA-N	No	3.4	804.466	0
45356872	homoharringtonine			C29H39NO9	CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O	HYFHYPWGAURHIV-JCNWCSDUSA-N	No	0.8	545.262	0
45006101	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-XWJCTJPOSA-N	No	1.3	784.461	0
45006157	Altrenogest			C21H26O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O	VWAUPFMBXBWEQY-JSRAGOMMSA-N	No	2.8	310.193	0
45073667	25-hydoxyergocalciferol			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-YOSVZNIJSA-N	No	6	412.334	0
45357310	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-FXBZMSTBSA-N	No	3.6	868.566	0
45358126	Echinocystic acid			C30H48O4	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C	YKOPWPOFWMYZJZ-FUZDDVCJSA-N	No	6.9	472.355	0
45357589	3'-DEOXY-3'-FLUOROTHYMIDINE			C10H13FN2O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)F	UXCAQJAQSWSNPQ-YPVSKDHRSA-N	No	-0.3	244.086	0
45357514	Lincomycin hydrochloride			C18H35ClN2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.Cl	POUMFISTNHIPTI-FDZUOWKVSA-N	Yes	NA	442.19	0
45358140	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-GZDYEVMQSA-N	No	-1	480.163	0
45358444	DIQUAT			C24H24Br2N4+2	C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[Br-].[Br-]	ZWBPXESIKLRJLD-UHFFFAOYSA-L	Yes	NA	528.035	2
45027797	palytoxin			C129H223N3O54	CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)O)O)O)C	CWODDUGJZSCNGB-XHZKLQSQSA-N	No	-6.6	2679.483	0
45358010	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-XYQDLEMKSA-N	No	-0.4	424.137	0
45358305	ARABINOFURANOSYLURACIL			C9H12N2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DRTQHJPVMGBUCF-JDNPWWSISA-N	No	-2	244.07	0
45114137	Ceftazidime anhydrous			C22H22N6O7S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	ORFOPKXBNMVMKC-MMWTVJBSSA-N	No	0.4	546.099	0
45356847	cefpirome sulfate			C22H24N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-].OS(=O)(=O)O	RKTNPKZEPLCLSF-DCMLIQQISA-N	Yes	NA	612.077	0
45358136	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-BRZCDTLOSA-N	No	-0.5	580.179	0
45358073	Altrenogest			C21H26O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O	VWAUPFMBXBWEQY-FNNAPWSISA-N	No	2.8	310.193	0
45357793	DEXAMETHASONE SODIUM PHOSPHATE			C22H28FNa2O8P	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]	PLCQGRYPOISRTQ-FCJDYXGNSA-L	Yes	NA	516.13	0
45358013	Glycyrrhizic acid			C42H62O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C	LPLVUJXQOOQHMX-AUCBUWBASA-N	No	3.7	822.404	0
45358438	beraprost			C24H30O5	CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)O)O)O	CTPOHARTNNSRSR-SEYXRHQNSA-N	No	3.2	398.209	0
45357479	Nilestriol			C25H32O3	CC12CCC3C(C1CC(C2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5	CHZJRGNDJLJLAW-GPSUACIOSA-N	No	4.3	380.235	0
45357888	Dihydroartemisinine			C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-ALXPTPLTSA-N	No	2.5	284.162	0
45356268	GAMMA-CHLORDANE			C10H6Cl8	C1C2C(CC1(Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	JBZJEPYXXVKOKF-GEZUEFPRSA-N	No	5.7	409.792	0
45358180	Quetiapine fumarate			C46H54N6O8S2	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O	ZTHJULTYCAQOIJ-KSBRXOFISA-N	Yes	NA	882.344	0
45073487	NEOMYCIN SULFATE			C23H52N6O25S3	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	KWBUARAINLGYMG-IGEQBDHXSA-N	Yes	NA	908.214	0
45266503	Benztropine methanesulfonate			C22H29NO4S	C[NH+]1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.CS(=O)(=O)[O-]	CPFJLLXFNPCTDW-IIPFOPBBSA-N	Yes	NA	403.182	0
45358055	Formoterol fumarate dihydrate			C42H56N4O14	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O.O.O	RATSWNOMCHFQGJ-AYJOUMQSSA-N	Yes	NA	840.379	0
45489540	Mupirocin calcium			C26H44CaO9	CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O.[Ca]	AFERZFVQOGWNSU-QAVVFFQLSA-N	Yes	NA	540.261	0
45356931	Glycyrrhizic acid			C42H62O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C	LPLVUJXQOOQHMX-NAHKFLTQSA-N	No	3.7	822.404	0
45480603	Cilastatin sodium			C16H25N2NaO5S	CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)[O-])N)C(=O)O)C.[Na+]	QXPBTTUOVWMPJN-QBNHLFMHSA-M	Yes	NA	380.138	0
45358103	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-UHVGQKBVSA-N	No	0.3	645.315	0
45266608	MALONYL COENZYME A			C24H33N7O19P3S-5	CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)[O-])O	LTYOQGRJFJAKNA-DVVLENMVSA-I	No	-5.6	848.076	-5
45358152	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-VMMVQYFTSA-N	No	4	718.153	0
45356269	Et 743			C39H43N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	PKVRCIRHQMSYJX-UBSPEYCNSA-N	No	3.4	761.262	0
45479522	K-252d			C26H23N3O5	CC1C(C(C(C(O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)O)O)O	FYQXRIMLEOPQQP-KBUURLSPSA-N	No	1.9	457.164	0
45358014	Vinorelbine tartrate			C53H66N4O20	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	CILBMBUYJCWATM-KRQCOKQWSA-N	Yes	NA	1078.427	0
45105102	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-HKEQFXCXSA-N	Yes	NA	713.264	0
45051608	ferric chloride hydrate			Cl3FeH2O	O.Cl[Fe](Cl)Cl	VITRLXDSBBVNCZ-UHFFFAOYSA-K	Yes	NA	178.852	0
45039512	3-hydroxyquinidine			C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O	BSRUJCFCZKMFMB-ZDBGPDAESA-N	No	1.8	340.179	0
45358090	MEZLOCILLIN SODIUM			C21H26N5NaO9S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.O.[Na+]	CZXDIDROKIDGNE-CNSRZFEOSA-M	Yes	NA	579.107	0
45006102	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-DAWBJHCGSA-N	No	3.1	298.178	0
45357932	Methylprednisolone acetate			C24H32O6	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O	PLBHSZGDDKCEHR-UFBGDBPHSA-N	No	2.7	416.22	0
45073407	Phytomycin			C42H84N14O36S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	QTENRWWVYAAPBI-GQMIGDCLSA-N	Yes	NA	1456.433	0
45357563	Fluorogestone acetate			C23H31FO5	CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C	JKQQZJHNUVDHKP-XLGQEDPDSA-N	No	2.3	406.216	0
45488525	berbamine hydrochloride			C37H41ClN2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl	SFPGJACKHKXGBH-UHFFFAOYSA-N	Yes	NA	644.265	0
45358139	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-OCDHESAFSA-N	No	0.1	364.189	0
45358112	Bilobalide			C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-GIDHEARLSA-N	No	-0.3	326.1	0
45358120	Dauricine			C38H44N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC	AQASRZOCERRGBL-IADGFXSZSA-N	No	6.7	624.32	0
45266614	stearyl-CoA			C39H66N7O17P3S-4	CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	SIARJEKBADXQJG-LFZQUHGESA-J	No	2.4	1029.345	-4
45479756	Hydroquinidine hydrochloride	D08049		C20H27ClN2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O.Cl	MULXTQKDWYBJMO-KYNMMFKBSA-N	Yes	NA	362.176	0
45266506	Cefmenoxime HCl			C32H35ClN18O10S6	[H+].CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.[Cl-]	MPTNDTIREFCQLK-UNVJPQNDSA-N	Yes	NA	1058.08	0
45038813	7-Deoxydoxorubicinolone			C21H20O8	COC1=CC=CC2=C1C(=O)C3=C(C2=O)C(=C4CC(CCC4=C3O)(C(CO)O)O)O	IGJIPNOEJDYNRR-QUXALOBESA-N	No	2.3	400.116	0
45479870	MLS002695928			C42H71NaO12	CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)[O-].O.[Na+]	GCVPRXBFNOZQIX-MMUBVBEESA-M	Yes	NA	790.484	0
45356833	Clindamycin phosphate			C18H34ClN2O8PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	UFUVLHLTWXBHGZ-DICBTQNSSA-N	No	-1.2	504.146	0
45356880	STROPHANTHIN			C36H54O14	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)CO)O)O)O	FHIREUBIEIPPMC-MKDJAOMVSA-N	No	-0.8	710.351	0
45039153	ERYTHROMYCIN ESTOLATE			C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	AWMFUEJKWXESNL-SLMHQGRBSA-N	Yes	NA	1055.643	0
45480520	912445-05-7			C13H18Cl2N4O	CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N.Cl.Cl	DSBSVDCHFMEYBX-FFXKMJQXSA-N	Yes	NA	316.086	0
45006071	veratrine			C32H49NO9	CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C	DBUCFOVFALNEOO-WEWWNPNQSA-N	No	0.6	591.341	0
45108235	cefminox sodium			C16H19N7Na2O7S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC(C(=O)[O-])N)OC)SC2)C(=O)[O-].[Na+].[Na+]	BXOZILGWLHBNHS-NBNOOELXSA-L	Yes	NA	563.03	0
45357933	prednisolone sodium phosphate			C21H27Na2O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]	VJZLQIPZNBPASX-HLSWQIQTSA-L	Yes	NA	484.124	0
45264840	Milnacipran hydrochloride			C15H23ClN2O	CCN(CC)C(=O)C1(CC1CN)C2=CC=CC=C2.Cl	XNCDYJFPRPDERF-LDCKTULKSA-N	Yes	NA	282.15	0
45006142	prednisolone sodium phosphate			C21H27Na2O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]	VJZLQIPZNBPASX-HLSWQIQTSA-L	Yes	NA	484.124	0
45051917	Ethanethiol, sodium salt			C2H6NaS	CCS.[Na]	QPUSANCBJDDXSA-UHFFFAOYSA-N	Yes	NA	85.009	0
45105094	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-ACXHRFKYSA-N	No	4.2	834.545	0
45358113	Bulleyaconitine A			C35H49NO9	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6C(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC	YRECILNLFWZVRM-XTNYDWJGSA-N	No	2.5	627.341	0
45356919	Madecassoside			C48H78O20	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	BNMGUJRJUUDLHW-CIZDPPTDSA-N	No	-1.2	974.509	0
45039423	516-72-3			C27H46O2	CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	MCKLJFJEQRYRQT-QTMNFFAISA-N	No	6.9	402.35	0
45029742	HEMATOXYLIN			C16H14O6	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O	WZUVPPKBWHMQCE-VYIIXAMBSA-N	No	1.2	302.079	0
45357084	FLUDROCORTISONE ACETATE			C23H31FO6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	SYWHXTATXSMDSB-WNHMYSIPSA-N	No	1.7	422.21	0
45273284	7'-Hydroxymatairesinol			C20H22O7	COC1=C(C=CC(=C1)CC2COC(=O)C2C(C3=CC(=C(C=C3)O)OC)O)O	ZZSOKNNVDKKSDE-SVZSNDTQSA-N	No	2.7	374.137	0
45073453	SR 2640 Hydrochloride			C23H19ClN2O3	C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)NC4=CC=CC=C4C(=O)O.Cl	KDSYWFCTUKABKE-UHFFFAOYSA-N	Yes	NA	406.108	0
45006151	ALGESTONE ACETOPHENIDE			C29H36O4	CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6	AHBKIEXBQNRDNL-LZAIWCNMSA-N	No	4.6	448.261	0
45266604	glutaryl-CoA			C26H37N7O19P3S-5	CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)[O-])O	SYKWLIJQEHRDNH-CKRMAKSASA-I	No	-5.5	876.108	-5
45479437	Bis(5'-adenosyl) pentaphosphate			C20H24N10O22P5-5	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	OIMACDRJUANHTJ-XPWFQUROSA-I	No	-9.8	910.975	-5
45358174	Ginsenoside Rh1			C36H62O9	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C	RAQNTCRNSXYLAH-PQYCQOKPSA-N	No	4.3	638.439	0
45358119	Daucosterol			C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-XCNGJIQWSA-N	No	7.7	576.439	0
45266646	deamido-NAD			C21H24N6O15P2-2	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)[O-]	SENPVEZBRZQVST-HISDBWNOSA-L	No	-4.8	662.077	-2
45358011	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-PGZHIOPHSA-N	No	-1.4	440.132	0
45358337	CINCHONIDINE			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-HVIVRAMPSA-N	No	2.7	294.173	0
45357053	Betapar			C22H28O5	CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2(C1(C(=O)CO)O)C)C	PIDANAQULIKBQS-DMSNIJRXSA-N	No	1.9	372.194	0
45157630	Ecgonine hydrochloride			C9H16ClNO3	CN1C2CCC1C(C(C2)O)C(=O)O.Cl	HVWQTEPEBQYIFB-PXXJPSRFSA-N	Yes	NA	221.082	0
45489809	EUK 134			C18H18ClMnN2O4-	COC1=CC=CC(=C1[O-])C=NCCN=CC2=C(C(=CC=C2)OC)[O-].[Cl-].[Mn+2]	ZCNKLAVGNJEDNF-UHFFFAOYSA-K	Yes	NA	416.034	-1
45358102	alpha-Chaconine			C45H73NO14	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C	TYNQWWGVEGFKRU-OHIAVPKISA-N	No	1.8	851.503	0
45082539	4-fluoroglutamine			C5H9FN2O3	C(C(C(=O)O)N)C(C(=O)N)F	PGEYFCBAWGQSGT-NFJMKROFSA-N	No	-3.7	164.06	0
45028999	Leu-28-Asp			C124H201N31O49S2	CC(C)CC(C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)N.CC(=O)O	BHZZDGYEJLGHAO-UHFFFAOYSA-N	Yes	NA	2973.366	0
45356963	UNII-QN4128B52A			C20H19N3O	CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C	CVCLJVVBHYOXDC-OBPOFPIRSA-N	No	3.3	317.153	0
45265864	PIK-75 Hydrochloride			C16H15BrClN5O4S	CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)N=CC2=CN=C3N2C=C(C=C3)Br.Cl	VOUDEIAYNKZQKM-MYHMWQFYSA-N	Yes	NA	486.972	0
45358143	PicrosideII			C23H28O13	COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O	AKNILCMFRRDTEY-LCABTXCLSA-N	No	-1.4	512.153	0
45356272	HYODEOXYCHOLIC ACID			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-MRTJDRMOSA-N	No	4.9	392.293	0
45377904	SCHEMBL716606			C22H23N5O8	CC(=O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3NC4=CC(=CC=C4)O)OC(=O)C)OC(=O)C	IUDLPZTURGVXEA-WGQQHEPDSA-N	No	1.1	485.155	0
45358009	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-DHAJINMISA-N	No	0.6	408.142	0
45006158	BETAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-DKNQJTFPSA-N	No	2.8	434.21	0
45081485	1H-INDOLE-5-CARBONYL CHLORIDE			C9H6ClNO	C1=CC2=C(C=CN2)C=C1C(=O)Cl	DJQIAZZRZXXUEB-UHFFFAOYSA-N	No	2.5	179.014	0
45358155	Toosendanin			C30H38O11	CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O	NAHTXVIXCMUDLF-NBMWPCEXSA-N	No	0.7	574.241	0
45489777	778571-57-6			C8H14MgO10	C(C(C(C(=O)[O-])O)O)O.C(C(C(C(=O)[O-])O)O)O.[Mg+2]	YVJOHOWNFPQSPP-BALCVSAKSA-L	Yes	NA	294.044	0
45110477	2-(1-phenylethylamino)ethanesulfonic acid isopropylamide hydrochloride			C13H23ClN2O2S	CC(C)NS(=O)(=O)CCNC(C)C1=CC=CC=C1.Cl	BBHPJUWRUZDAQW-UHFFFAOYSA-N	Yes	NA	306.117	0
45479834	METAZOCINE			C15H21NO	CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O	YGSVZRIZCHZUHB-VRFXOJNMSA-N	No	1.8	231.162	0
45378044	PRIDOPIDINE HYDROCHLORIDE	D09954		C15H24ClNO2S	CCCN1CCC(CC1)C2=CC(=CC=C2)S(=O)(=O)C.Cl	YGRHOYQMBLLGEV-UHFFFAOYSA-N	Yes	NA	317.122	0
45105098	Deltaline			C27H41NO8	CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C	DTTPWCNKTMQMTE-BNUQTNFFSA-N	No	0.6	507.283	0
45357558	BETAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-OCNKQZOYSA-N	No	2.8	434.21	0
45039714	Methotrimeprazine sulfoxide			C19H24N2O2S	CC(CN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)OC)CN(C)C	CUJAZGOWDHBZEI-BSEYFRJRSA-N	No	3.4	344.156	0
45038819	CTK8F7117			C6H11FO5	C(C1C(C(C(C(O1)O)O)O)O)F	SHFYXYMHVMDNPY-AMXSVAROSA-N	No	-2.1	182.059	0
45356845	02/09/7083			C19H28O4	CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)C(=O)O)C)O	QWPNLVBAEZJBMI-UHFFFAOYSA-N	No	4.4	320.199	0
45266576	3-methylbutanoyl-CoA			C26H40N7O17P3S-4	CC(C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	UYVZIWWBJMYRCD-ZMHDXICWSA-J	No	-4.7	847.141	-4
45266545	succinyl-CoA			C25H35N7O19P3S-5	CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)[O-])O	VNOYUJKHFWYWIR-ITIYDSSPSA-I	No	-5.9	862.092	-5
45098889	UNII-K2T93E812G			C11H19NO2	COC(=O)CC1(CC2CCC2C1)CN	ASBDKEXHKWHAPE-SLHIUPAKSA-N	No	1.1	197.142	0
45260374	WAY-132983			C16H26ClN3OS	CCCCCCSC1=NC=CN=C1OC2CN3CCC2C3.Cl	QAXRREHLPKHWBI-IJDFPQMLSA-N	Yes	NA	343.149	0
45101433	1632032-53-1			C13H20N2O4	CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3	JUQMLSGOTNKJKI-IZUQBHJASA-N	No	-3	268.142	0
45269660	phyllaemblicin B			C33H44O19	CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O	RLZZBHBWPWGOSA-MYVHNFIBSA-N	No	-2.7	744.248	0
45266562	3'-dephospho-CoA			C21H33N7O13P2S-2	CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O	KDTSHFARGAKYJN-IBOSZNHHSA-L	No	-4.8	685.133	-2
45033599	Taraxerone			C30H48O	CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C	DBCAVZSSFGIHQZ-GYHKJRFHSA-N	No	9	424.371	0
45039613	Isosilybin			C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	FDQAOULAVFHKBX-LRNALIEASA-N	No	2.4	482.121	0
45266540	acetoacetyl-S-CoA			C25H36N7O18P3S-4	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	OJFDKHTZOUZBOS-CITAKDKDSA-J	No	-6.1	847.105	-4
45271437	CHEMBL550089			C28H36N4O2	CCCN(CCN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3N2)C4CCC5=C(C4)C=C(C=C5)O	WPHMPNDBLUZOLV-UHFFFAOYSA-N	No	4.6	460.284	0
45767291	AKOS017107503			C17H16F3NO2	CC1=CC(=CC=C1)OCCNC(=O)C2=CC=CC=C2C(F)(F)F	TVHRHTJLONVQQT-UHFFFAOYSA-N	No	4.1	323.113	0
45588097	KS-00002WUV			C143H244N50O42S4	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CNC=N1)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C2CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CCCNC(=N)N)CC3=CC=CC=C3)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CO)N	UIGRUKVAOPEVCA-OAQDCNSJSA-N	No	-18.9	3462.741	0
45790066	ATORVASTATIN CALCIUM			C66H68Ca2F2N4O10	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca].[Ca+2]	SNEPKQUWODKSAZ-SVWYKLQNSA-L	Yes	NA	1194.416	0
45789974	25-HYDROXYVITAMIN D2			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-XBOLXHOYSA-N	No	6	412.334	0
45933923	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-CSBXLKJISA-N	No	-0.5	580.179	0
45933922	hesperidin			C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-HPUKAVHFSA-N	No	-1.1	610.19	0
45588114	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-AQMOSUNUSA-N	No	3.1	836.525	0
45934633	Xamoterol hemifumarate			C16H26N3O5+	C1COCCN1C(=O)NCC[NH2+]CC(COC2=CC=C(C=C2)O)O	DXPOSRCHIDYWHW-UHFFFAOYSA-O	No	-0.6	340.187	1
45934203	UNII-MPQ53A9F5C			C10H19NO8	CN(C)CC(=O)OCC(C(C(C(C(=O)O)O)O)O)O	ZQTHOIGMSJMBLM-BUJSFMDZSA-N	No	-5	281.111	0
45934213	CALCIUM GLUCEPTATE			C14H26CaO16	C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]	FATUQANACHZLRT-AAONGDSNSA-L	Yes	NA	490.085	0
45588099	Vapreotide			C57H70N12O9S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N	SWXOGPJRIDTIRL-DLRASJFKSA-N	No	3.6	1130.483	0
45588110	TIAMULIN FUMARATE			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-HHMZRLNGSA-N	Yes	NA	609.334	0
45934470	Clovamide		HMDB0039157	C18H17NO7	C1=CC(=C(C=C1CC(C(=O)O)NC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	GPZFXSWMDFBRGS-UTCJRWHESA-N	No	1.8	359.101	0
45588109	Pleuromutilin			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-GJHDLMFVSA-N	No	3.5	378.241	0
45784923	NBI-74330			C32H27F4N5O3	CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2C(C)N(CC4=CN=CC=C4)C(=O)CC5=CC(=C(C=C5)F)C(F)(F)F	XMRGQUDUVGRCBS-HXUWFJFHSA-N	No	5	605.205	0
45934481	kavain		HMDB0034212	C14H14O3	COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2	XEAQIWGXBXCYFX-FPLPWBNLSA-N	No	2.5	230.094	0
46224596	CHEBI:59669			C58H110N16O28S5	CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)C(C)O	BSSIRFLGSWHWDE-NHYGBIDUSA-N	No	-16.7	1638.628	0
46173170	(R)-3-hydroxy-isobutyryl-CoA			C25H38N7O18P3S-4	CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O	WWEOGFZEFHPUAM-XGVFZYDCSA-J	No	-6.1	849.121	-4
46175848	CHEMBL2018075			C21H27N5O4S	CC1=C(C(=NC(=N1)NCCOC)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	CDNNBUAGPUYJRO-FOZNTRSISA-N	No	2.3	445.178	0
46175482	CHEMBL2018064			C17H19N5O3S	C1C(C(C(C1NC2=NC(=NC=C2C3=NC4=CC=CC=C4S3)N)O)O)CO	AZXCIBRWWRNGNP-GFCLTOETSA-N	No	1.4	373.121	0
46175396	CHEMBL2018049			C13H16ClN5O4	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=NC=CO3)O)O)CO	VZUZPNZSVGLZQG-GCXDCGAKSA-N	No	0.3	341.089	0
46175664	CHEMBL2018058			C18H20ClN5O4S	COC1=CC2=C(C=C1)N=C(S2)C3=C(N=C(N=C3Cl)N)NC4CC(C(C4O)O)CO	OMTPUOCOBRCKNS-WOJZAVQGSA-N	No	2.3	437.092	0
46224603	beta-Galp-(1->4)-Manp			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-GAQSDDIXSA-N	No	-4.7	342.116	0
46175578	CHEMBL2018065			C18H21N5O3S	CC1=C(C(=NC(=N1)N)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	JOUOYTKZTYTZGM-VGKMCQHDSA-N	No	1.8	387.137	0
46175394	CHEMBL2018050			C13H16ClN5O3S	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=NC=CS3)O)O)CO	AOYWIBDEIGFTDN-GCXDCGAKSA-N	No	0.9	357.066	0
46224413	Nirogacestat	D10960		C27H41F2N5O	CCCC(C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)NC2CCC3=CC(=CC(=C3C2)F)F	VFCRKLWBYMDAED-REWPJTCUSA-N	No	4.8	489.328	0
46215799	GSK-256073			C10H13ClN4O2	CCCCCN1C2=C(C(=O)NC1=O)NC(=N2)Cl	CGAMDQCXAAOFSR-UHFFFAOYSA-N	No	2.3	256.073	0
46175481	CHEMBL2018056			C17H17ClFN5O3S	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=NC4=C(S3)C=C(C=C4)F)O)O)CO	DQRBVQLDSDLZBQ-MAWPOWPHSA-N	No	2.4	425.072	0
46231938	CHEMBL592394			C9H14FN2O6P	CC1=CN(C(=O)NC1=O)CC(CF)OCP(=O)(O)O	XAINBMUVTTVGJT-UHFFFAOYSA-N	No	-2	296.057	0
46175395	CHEMBL2018055			C17H18ClN5O3S	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=NC4=CC=CC=C4S3)O)O)CO	NMNWHBQHDKPDIW-HLXLPKMUSA-N	No	2.3	407.082	0
46180015	AZT-Pyp			C15H21N7O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)N3CCNCC3)N=[N+]=[N-]	PXOHLOWGTSZWLA-QJPTWQEYSA-N	No	0	379.16	0
46202577	CHEMBL1093478			C29H36N4O5S	CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)C2(CCN(CC2)C3=NC=CC=N3)C4=CC(=CC=C4)OC	YVDNMOOBMIRZMX-UHFFFAOYSA-N	No	5.6	552.241	0
46176531	CHEMBL2018071			C22H27N5O3S	CC1=C(C(=NC(=N1)NCC2CC2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	FUNYGYOXBIXUGQ-LRHNDGHRSA-N	No	3.2	441.183	0
46204160	(1S,4S,5R)-N-[1-[2-(allylamino)-2-oxo-acetyl]butyl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide			C34H55N5O7S	CCCC(C(=O)C(=O)NCC=C)NC(=O)C1C2C(C2(C)C)CN1C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C4CCCS4(=O)=O	NWLPEROWFSNJHL-QJAMBONQSA-N	No	4	677.382	0
46200581	ZINC114117204			C15H10O7S	C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)S(=O)(=O)O)O	NAOQDVOLCWVNEL-UHFFFAOYSA-N	No	1.8	334.015	0
46175485	CHEMBL2018062			C19H23ClN6O3S	CN(C)C1=CC2=C(C=C1)N=C(S2)C3=C(N=C(N=C3Cl)N)NC4CC(C(C4O)O)CO	MRQGMNZPDPLLOO-SVYABLODSA-N	No	2.5	450.124	0
46175399	CHEMBL2018054			C17H18ClN5O4	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=NC4=CC=CC=C4O3)O)O)CO	PHTFWVYBMMYCFZ-HLXLPKMUSA-N	No	1.7	391.105	0
46175850	CHEMBL2018076			C22H29N5O4S	CCOCCNC1=NC(=C(C(=N1)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3)C	RNJLQFONCHBSIZ-LRHNDGHRSA-N	No	2.7	459.194	0
46175316	CHEMBL2018053			C18H19ClN4O3S	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=CC4=CC=CC=C4S3)O)O)CO	AEDRCFWZWAKEOU-IDMWTJEOSA-N	No	2.9	406.087	0
46174270	PF-4942847			C22H23ClF3N7O2	CC1=CC(=CC(=C1C2=C3CN(CC3=NC(=N2)N)C(=O)NCC(C)(F)F)OCCN4C=C(C=N4)F)Cl	IRGGXYIIIARJBD-UHFFFAOYSA-N	No	2.3	509.155	0
46175752	CHEMBL2018060			C18H21ClN6O3S	CNC1=CC2=C(C=C1)N=C(S2)C3=C(N=C(N=C3Cl)N)NC4CC(C(C4O)O)CO	LOJOZFJFSGJIEM-WOJZAVQGSA-N	No	2.3	436.108	0
46245300	CALCIUM DISODIUM EDETATE DIHYDRATE			C10H16CaN2Na2O10	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.O.[Na+].[Na+].[Ca+2]	JCQNARRMQCMKAN-UHFFFAOYSA-J	Yes	NA	410.023	0
46173763	dihydrotachysterol	C06957		C28H46O	CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O	ILYCWAKSDCYMBB-PBDFLTHWSA-N	No	7.7	398.355	0
46173365	ceftriaxone			C18H16N8O7S3-2	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	VAAUVRVFOQPIGI-SPQHTLEESA-L	No	0.3	552.03	-2
46227489	Itavastatin calcium			C25H23CaFNO4+	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)[O-])O)O)C4=CC=C(C=C4)F.[Ca+2]	VSQHXQMFUCHGBD-NRFPMOEYSA-M	Yes	NA	460.124	1
46174097	4-Hydroxyephedrine	D08314		C10H15NO2	CC(C(C1=CC=C(C=C1)O)O)NC	OXFGTKPPFSCSMA-PVSHWOEXSA-N	No	0.6	181.11	0
46173771	Ferroxamine	C07597		C25H48FeN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe]	RLQJSUCFBHXPHA-UHFFFAOYSA-N	Yes	NA	616.288	0
46173707	Laminarin	C00771		C18H32O16	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	DBTMGCOVALSLOR-DEVYUCJPSA-N	No	-5.8	504.169	0
46174453	908244-04-2	D09887		C10H21Cl2N3OS	CCCNC1CCC2=C(C1)SC(=N2)N.O.Cl.Cl	APVQOOKHDZVJEX-LSBIWMFESA-N	Yes	NA	301.078	0
46216142	DOLUTEGRAVIR SODIUM	D10113		C20H18F2N3NaO5	CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)[O-].[Na+]	UGWJRRXTMKRYNK-VSLILLSYSA-M	Yes	NA	441.111	0
46173745	cobinamide	C05774		C48H72CoN11O8-	CC1=C2C(C(C([N-]2)(C3C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N)C)(C)CCC(=O)NCC(C)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N.[Co]	PXDAWRNZFADHCM-FGSUPGCXSA-M	Yes	NA	989.49	-1
46173742	CHLOROPHYLL B	C05307		C55H70MgN4O6	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]	NSMUHPMZFPKNMZ-IOBBVUIDSA-M	Yes	NA	906.515	0
46174142	Fidaxomicin	D09394		C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-LGPUCNCQSA-N	No	6.4	1056.425	0
46224607	HYODEOXYCHOLIC ACID			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-LJESHCOTSA-N	No	4.9	392.293	0
46397498	Lup-20(29)-en-3-ol			C30H50O	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C	MQYXUWHLBZFQQO-ZKMHYAHDSA-N	No	9.9	426.386	0
46174070	Opalmon	D02860		C58H96O35	CCCCC(C)CC(C=CC1C(CC(=O)C1CCCCC=CC(=O)O)O)O.C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O	YBJQXILILWHFAT-UYXACNQFSA-N	Yes	NA	1352.573	0
46174049	ENDRIN	C18124		C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-QINJUESRSA-N	No	3.7	379.868	0
46226584	Rhodionin			C21H20O11	CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O	CIAXXTSXVCLEJK-GPRRHACJSA-N	No	0.9	448.101	0
46174053	CHEBI:81541	C18146		C10H4Cl8O	C12C(C(C3(C1O3)Cl)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	VWGNQYSIWFHEQU-IBAUKUMTSA-N	No	4.2	423.771	0
46174098	Oxilofrine hydrochloride	D08315		C10H16ClNO2	CC(C(C1=CC=C(C=C1)O)O)NC.Cl	ICBZSKCTKKUQSY-OBENABSUSA-N	Yes	NA	217.087	0
46178275	Faldaprevir			C40H49BrN6O9S	CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O	LLGDPTDZOVKFDU-OTLZBSLQSA-N	No	6.4	868.247	0
46174093	Lonazolac calcium salt	D08142		C34H24CaCl2N4O4	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].[Ca+2]	CAQGVXNKMLYRMF-UHFFFAOYSA-L	Yes	NA	662.08	0
46233105	CHEMBL591251			C32H37NO13	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CC(CC4=C(C5=C(C(=C34)O)C(=O)C6=CC=CC=C6C5=O)O)(C(=O)CO)O)C)N)O	VQHRZZISQVWPLK-LLKZIRPDSA-N	No	1.2	643.226	0
46214930	GSK2256098			C20H23ClN6O2	CC1=NN(C(=C1)NC2=NC=C(C(=C2)NC3=CC=CC=C3C(=O)NOC)Cl)C(C)C	BVAHPPKGOOJSPU-UHFFFAOYSA-N	No	4.5	414.157	0
46174141	Ingenol 3-angelate			C25H34O6	CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C	VDJHFHXMUKFKET-UXMMOKKRSA-N	No	2	430.236	0
46173915	Parishin C	C17466		C32H40O19	C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)(C(=O)O)O)OC4C(C(C(C(O4)CO)O)O)O	PMVCHAWVCIWVLP-YVZHTWNFSA-N	No	-2.7	728.216	0
46173839	Didemnin B	C16847		C57H89N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	KYHUYMLIVQFXRI-VEVRATEJSA-N	No	5.5	1111.642	0
46195832	S-649266			C30H35ClN7O10S2+	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)O	DBPPRLRVDVJOCL-FQRUVTKNSA-O	No	0.4	752.158	1
46173807	heme a	C15670		C49H56FeN4O6	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C(=C3CCC(=O)O)C=O)CCC(=O)O.[Fe+2]	ZGGYGTCPXNDTRV-DAPHBAMLSA-L	Yes	NA	852.355	0
46209991	Licochalcone E			C21H22O4	CC(C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O)C(=C)C	SWPKMTGYQGHLJS-RNVIBTMRSA-N	No	5	338.152	0
46181428	PF-04991532			C18H19F3N4O3	C1CCC(C1)CC(C(=O)NC2=NC=C(C=C2)C(=O)O)N3C=C(N=C3)C(F)(F)F	GKMLFBRLRVQVJO-ZDUSSCGKSA-N	No	3.3	396.141	0
46226585	Rhodiosin			C27H30O16	CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	WXBBQBYCUTXTJQ-FUIZFARNSA-N	No	-0.7	610.153	0
46233635	CHEMBL599011		HMDB0061062	C18H24N4O2	CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=C3C=CC=C4O)C	AJEBHUMZPBDLQF-STQMWFEESA-N	No	2.4	328.19	0
46208720	UNII-L0S47W9GPY			C29H22ClN3O2	CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC=CC(=C5)C#C)C)O	JAHDAIPFBPPQHQ-GDLZYMKVSA-N	No	4	479.14	0
46173492	15-beta-Hydroxyprogesterone			C21H30O3	CC(=O)C1CC(C2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	LEWIUXKKQXGQRR-CGCHULSDSA-N	No	2.7	330.219	0
46241617	2Cl-C.OXT-A			C11H14ClN5O2	C1C(C(C1N2C=NC3=C2N=C(N=C3N)Cl)CO)CO	CIHORSDUMDBMGA-CQMSUOBXSA-N	No	-0.1	283.084	0
46229104	Picrinine			C20H22N2O3	CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)C(=O)OC	BDXYPHKGNUGUFG-VETGLWQVSA-N	No	2.1	338.163	0
46173913	Alisol B			C30H48O4	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	GBJKHDVRXAVITG-LYNXEXFZSA-N	No	4.8	472.355	0
46173863	Zederone	C17085		C15H18O3	CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C	CVIVANCKIBYAOP-RUQGURTESA-N	No	2.5	246.126	0
46215815	GSK2334470			C25H34N8O	CC1CCC(CN1C2=NC(=NC(=C2)C3=CC4=C(C=C3)C(=NN4)N)NC)C(=O)NC5CCCCC5	QLPHOXTXAKOFMU-WBVHZDCISA-N	No	3.9	462.286	0
46173822	Neosurugatoxin	C16761		C30H34BrN5O15	CC1(C2=NC3=C(NCC2C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6OC7C(C(C(CO7)O)O)O)O)O)O)O)NC(=O)NC3=O)O	BQGIDCZWFREXJV-FERWQKPKSA-N	No	-5.6	783.123	0
46191179	Arg-Val-Pro-Ser-Leu			C25H46N8O7	CC(C)CC(C(=O)O)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)N	IARUETPWBSYXJQ-VMXHOPILSA-N	No	-5.4	570.349	0
46937007	fructose-1,6-diphosphate			C6H14O12P2	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O	RNBGYGVWRKECFJ-JGWLITMVSA-N	No	-5.6	339.996	0
46936354	carbenoxolone			C34H50O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	OBZHEBDUNPOCJG-SZTGPWMUSA-N	No	6.4	570.356	0
46936521	6-Methylthioinosine			C11H14N4O4S	CSC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O	ZDRFDHHANOYUTE-WOIOKPISSA-N	No	0.1	298.074	0
46936190	SCHEMBL21349			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-AEDSEYDFSA-N	No	-4.7	342.116	0
46936431	SCHEMBL130944			C6H12O4	CC1C(CC(C(O1)O)O)O	KYPWIZMAJMNPMJ-FSIIMWSLSA-N	No	-1.1	148.074	0
46936319	3130-72-1			C35H62N7O17P3S	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	DUAFKXOFBZQTQE-IXZVNPRYSA-N	No	0.6	977.314	0
46907787	1268524-70-4			C23H25ClN4O2S	CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C	DNVXATUJJDPFDM-KRWDZBQOSA-N	No	4.9	456.139	0
46705350	Gemctitabine			C9H11F2N3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F	SDUQYLNIPVEERB-ZJXFTUPMSA-N	No	-1.5	263.072	0
46936732	Xylostasin			C17H34N4O10	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N	NSKGQURZWSPSBC-NLZFXWNVSA-N	No	-6.3	454.227	0
46936889	Fotemustina			C9H19ClN3O5P	CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC	YAKWPXVTIGTRJH-QMMMGPOBSA-N	No	0.9	315.075	0
46936649	2-iminobiotin			C10H17N3O2S	C1C2C(C(S1)CCCCC(=O)O)N=C(N2)N	WWVANQJRLPIHNS-BKPPORCPSA-N	No	-0.2	243.104	0
46936189	Chymostatin			C31H41N7O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O	MRXDGVXSWIXTQL-ZFXZZAOISA-N	No	1.8	607.312	0
46936262	SCHEMBL259162			C28H26N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC	PBCZSGKMGDDXIJ-XMCQDBRXSA-N	No	2.7	482.195	0
46936243	Udpgal			C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O	HSCJRCZFDFQWRP-LJMZODOWSA-N	No	-6.3	566.055	0
46780005	159092-64-5			C9H15NO4S	CC(=O)NC(CSCC(C=C)O)C(=O)O	FKFOCGZWTJHIGU-MQWKRIRWSA-N	No	-0.2	233.072	0
46918954	2-Methoxy-4-oxo-6-(4-methylphenyl)-7-(4-methylbenzoyl)-4H-furo[3,2-c]pyran-3-carboxylic acid methyl ester			C25H20O7	CC1=CC=C(C=C1)C2=C(C3=C(C(=C(O3)OC)C(=O)OC)C(=O)O2)C(=O)C4=CC=C(C=C4)C	WPZRWYBQHRBCCS-UHFFFAOYSA-N	No	4.6	432.121	0
46936329	34612-38-9			C24H42O21	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O	LUEWUZLMQUOBSB-OUBHKODOSA-N	No	-9	666.222	0
46878490	ecgoninium methyl ester(1+)		HMDB0062751	C10H18NO3+	C[NH+]1C2CCC1C(C(C2)O)C(=O)OC	QIQNNBXHAYSQRY-UYXSQOIJSA-O	No	0.6	200.129	1
46936562	NA			C15H22N2O18P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O	HDYANYHVCAPMJV-USQUEEHTSA-N	No	-6.4	580.034	0
46835180	SCHEMBL41552			C26H36O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)CCC5CCCC5	FKRVEVDSHLGWGC-XRKIENNPSA-N	No	5.3	396.266	0
46936918	SCHEMBL425647			C24H41N3O16	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O	WZZVUHWLNMNWLW-WNRCWLGZSA-N	No	-6.9	627.249	0
46938006	SCHEMBL206388			C42H58N8O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C45CCC(CC4)(CC5)C6=CN=C(N6)C7CCCN7C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	HRXAEXPOENZFLD-XTMUJUKESA-N	No	5.9	770.448	0
46936193	Quercetin-3-o-rutinose			C27H30O16	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	IKGXIBQEEMLURG-BKUODXTLSA-N	No	-1.3	610.153	0
46871935	PF-03882845			C24H22ClN3O2	C1CCC(C1)C2C3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=C4)C(=O)O	XNULRSOGWPFPBL-REWPJTCUSA-N	No	5.7	419.14	0
46705423	Doxercalciferol			C28H44O2	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	HKXBNHCUPKIYDM-HBZIUUSASA-N	No	6.3	412.334	0
46936252	SCHEMBL145070			C12H22O35S8	C(C1C(C(C(C(O1)OC2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O	WEPNHBQBLCNOBB-FZJVNAOYSA-N	No	-8.6	981.771	0
46937009	SCHEMBL308618			C9H15N3O11P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O	ZWIADYZPOWUWEW-ZAKLUEHWSA-N	No	-4.5	403.018	0
46906074	Adi saccharide			C14H25NO11	CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)O)CO)O)CO)O)O	IXWNIYCPCRHGAE-DFZOHVKFSA-N	No	-4.2	383.143	0
46936378	SCHEMBL1612964			C31H46O19S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)COO)OS(=O)(=O)O)OS(=O)(=O)O	CYBVQIBJEFQVPD-GWDNDVLHSA-N	No	0.8	786.207	0
46878601	3a,4b-Galactotriose			C18H32O16	C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O)O	ODDPRQJTYDIWJU-RXOJRZLOSA-N	No	-6.3	504.169	0
46839628	s-carboxy-methylcysteine			C5H9NO4S	CNC(CSC(=O)O)C(=O)O	TXELKYSSURHYCN-VKHMYHEASA-N	No	-2.3	179.025	0
46926360	PF-04620110			C21H24N4O4	C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)N3CCOC4=NC=NC(=C4C3=O)N	GEVVQZHMFVFGLN-UHFFFAOYSA-N	No	3.3	396.18	0
46878261	SCHEMBL6657843			C6H11NO	CC1(CC=CN1O)C	CPOBJDVABFKLDU-UHFFFAOYSA-N	No	1.1	113.084	0
46878602	3a,4b,3a-Galactotetraose			C24H42O21	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O	HEAHRYDVILRNFD-FGKFJTINSA-N	No	-7.9	666.222	0
46936966	SCHEMBL116443			C12H22O10S	C(C1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	SYKYBMOFPMXDRQ-SOIZYFOBSA-N	No	-3.4	358.093	0
46885461	CHEMBL1093980			C32H53N5O7S	CCS(=O)(=O)CC1(CCCCC1)NC(=O)NC(C(=O)N2CC3C(C2C(=O)NC(CC4CCC4)C(=O)C(=O)N)C3(C)C)C(C)(C)C	ATIBBGAHJXERBT-IBWWWXFVSA-N	No	4.1	651.367	0
46936476	SCHEMBL142108			C8H12N2O6	C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O	OIURYJWYVIAOCW-VFUOTHLCSA-N	No	-2.8	232.07	0
46700744	INX-08189			C30H39N6O9P	CC(C(=O)OCC(C)(C)C)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(N=C3OC)N)(C)O)O)OC4=CC=CC5=CC=CC=C54	YFXGICNMLCGLHJ-RSKRLRQZSA-N	No	2.8	658.252	0
46874472	arabinofuranosylthymine			C10H14N2O6	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DWRXFEITVBNRMK-JBPTWFHOSA-N	No	-1.6	258.085	0
46936676	SCHEMBL60482			C22H45O9P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O	BVJSKAUUFXBDOB-RTWAWAEBSA-N	No	4.3	484.28	0
46937954	SCHEMBL2756029			C40H56N8O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3CCC(CC3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	SVKZUZJZHUJNGZ-MDNOKRQCSA-N	No	5.2	744.432	0
46936949	SCHEMBL238994			C7H11O8P	C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O	QYOJSKGCWNAKGW-HCWXCVPCSA-N	No	-2.8	254.019	0
46781062	NSC 63984			C10H13N5O3	C1C(OC(C1O)N2C=NC3=C2N=CN=C3N)CO	OFEZSBMBBKLLBJ-GZRQHRFASA-N	No	-1.2	251.102	0
46878548	N(alpha)-Formyl-N(epsilon)-fructoselysine			C13H24N2O8	C(CCNCC(=O)C(C(C(CO)O)O)O)CC(C(=O)O)NC=O	VUDOMKMNAWXLBB-JTLRNRKASA-N	No	-5.2	336.153	0
46863664	UNII-Z0O8PGE4TB			C23H23ClN4O2	C1CN(CCN1CC2=CC(=CC=C2)OC3=CC=C(C=C3)Cl)C(=O)NC4=CN=CC=C4	CTYVKSQPMCSUOR-UHFFFAOYSA-N	No	3.5	422.151	0
46835348	ZINC82040036			C8H7NO2	C1=CC2=C(C=CN2)C=C1OO	JBQGOBNVODDRCJ-UHFFFAOYSA-N	No	1.6	149.048	0
46936991	SCHEMBL59220			C52H88N2O40	CC(=O)NC1COC(C(C1O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)NC(=O)C)CO	JGGLZQUGOKVDGS-VYTIMWRQSA-N	No	-14.9	1380.491	0
46853873	vitamin B-12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-WZHZPDAFSA-L	Yes	NA	1354.567	0
46783804	monensin			C36H62O11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C	GAOZTHIDHYLHMS-ZZFHHFNXSA-N	No	4.2	670.429	0
46783770	Amoxicillin sodium			C16H18N3NaO5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)[O-])C.[Na+]	BYHDFCISJXIVBV-YDESICIKSA-M	Yes	NA	387.086	0
46930981	Bleomycin (sulfate)			C55H85N17O25S4	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)[O-]	WUIABRMSWOKTOF-PATWWPTKSA-N	Yes	NA	1511.479	0
46864000	CI-1033			C24H27Cl3FN5O3	[H+].[H+].C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.[Cl-].[Cl-]	JZZFDCXSFTVOJY-UHFFFAOYSA-N	Yes	NA	557.116	0
46856306	vitamin B1			C12H18Cl2N4OS	[H+].CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-].[Cl-]	DPJRMOMPQZCRJU-UHFFFAOYSA-M	Yes	NA	336.058	0
46783793	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-UDAAKRRGSA-N	No	0	923.488	0
46783786	Carbasalate calcium			C19H18CaN2O9	CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(=O)(N)N.[Ca+2]	VYMUGTALCSPLDM-UHFFFAOYSA-L	Yes	NA	458.064	0
46738086	carboplatin			C6H10N2O4Pt	C1CC(C1)(C(=O)O)C(=O)O.N=[Pt]=N	YASGLBBOTJJCOD-UHFFFAOYSA-N	Yes	NA	369.029	0
46780471	Spongouridin			C9H12N2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DRTQHJPVMGBUCF-RNMRRNDGSA-N	No	-2	244.07	0
46783745	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-GNAILWMQSA-N	No	4.2	811.473	0
46705323	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-DWKIUPLPSA-N	No	6.2	400.334	0
46780289	AICAR			C9H14N4O5	C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N	RTRQQBHATOEIAF-DTUHVUQASA-N	No	-2.2	258.096	0
46783762	clindamycin			C18H33ClN2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	KDLRVYVGXIQJDK-NKPHASNASA-N	No	2.2	424.18	0
46780910	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-WZTTZPBOSA-N	No	2.5	430.236	0
46783812	Desmopressin acetate			C48H74N14O17S2	CC(=O)O.C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N.O.O.O	YNKFCNRZZPFMEX-XHPDKPNGSA-N	Yes	NA	1182.48	0
46878363	Ethambutol Hydrochloride			C10H26Cl2N2O2	CCC(CO)[NH2+]CC[NH2+]C(CC)CO.[Cl-].[Cl-]	AUAHHJJRFHRVPV-BZDVOYDHSA-N	Yes	NA	276.137	0
46783391	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-FXWUGYJGSA-N	No	5.7	414.313	0
46863906	Diammonium glycyrrhizinate			C42H68N2O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N.N	SPPIIOPGDLITJE-UHFFFAOYSA-N	Yes	NA	856.457	0
46861541	TMTX			C19H25Cl2N5O3	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl	UYWALPRFBVLYJO-UHFFFAOYSA-N	Yes	NA	441.133	0
46780105	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-OUBSHISZSA-N	No	6.8	400.334	0
46878575	Domperidone Maleate			C26H28ClN5O6	C1CN(CCC1N2C3=C(C=C(C=C3)Cl)[NH2+]C2=O)CCCN4C5=CC=CC=C5[NH2+]C4=O.C(=CC(=O)[O-])C(=O)[O-]	OAUUYDZHCOULIO-BTJKTKAUSA-N	Yes	NA	541.173	0
46926367	Zymafos			C8H22Cl2N3O5P	C(CCl)NP(=O)(NCCCl)[O-].C(C(CO)(CO)[NH3+])O	PGLRCMRTUIMSFQ-UHFFFAOYSA-N	Yes	NA	341.067	0
46782766	Pitavastatin Lactone			C25H22FNO3	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC4CC(CC(=O)O4)O)C5=CC=C(C=C5)F	XJVKVAFYQRWVAJ-GDOBVAKGSA-N	No	4.3	403.158	0
46783763	Cleocin			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-ZFQJRRRJSA-N	Yes	NA	460.157	0
46783857	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-VFZRXWHTSA-N	No	3.1	298.178	0
46705321	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-JFSYMESMSA-N	No	4.2	834.545	0
46738091	(7S)-7-Chloro-7-deoxylincomycin hydrochloride			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-FWTPQNFYSA-N	Yes	NA	460.157	0
46906035	flavin adenine dinucleotide			C27H30N9O15P2-3	CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])CC(C(C(COP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	VWWQXMAJTJZDQX-UYBVJOGSSA-K	No	-4.1	782.134	-3
46780650	beclomethasone			C22H29ClO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C	NBMKJKDGKREAPL-DMSRQIRLSA-N	No	2.2	408.17	0
46878350	Glycyrrhizic acid			C42H62O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C	LPLVUJXQOOQHMX-YFINQFFOSA-N	No	3.7	822.404	0
46781040	Clindamycin hydrochloride			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-KBTFJHITSA-N	Yes	NA	460.157	0
46704050	ICI 118,551 (hydrochloride)			C17H28ClNO2	CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O.Cl	KBXMBGWSOLBOQM-CACIRBSMSA-N	Yes	NA	313.181	0
46782588	norgestrel			C21H28O2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	WWYNJERNGUHSAO-TXCAMPLASA-N	No	3.3	312.209	0
46930993	Cubicin			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-QAMDLYIKSA-N	No	-5.1	1619.71	0
46783794	IBANDRONATE SODIUM			C9H22NNa3O8P2	CCCCCN(C)CCC(O)(P(=O)(O)[O-])P(=O)([O-])[O-].O.[Na+].[Na+].[Na+]	YMYSNOAPMXKQHR-UHFFFAOYSA-K	Yes	NA	403.051	0
46942257	Saccharin sodium dihydrate			C7H9NNaO5S	C1=CC=C2C(=C1)C(=O)NS2(=O)=O.O.O.[Na]	UQKRDMFNUSMUCB-UHFFFAOYSA-N	Yes	NA	242.01	0
46781992	ISOMALTOSE			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-KHDAGABXSA-N	No	-4.7	342.116	0
46782942	Strontium ranelate			C12H6N2O8SSr2	C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Sr+2].[Sr+2]	XXUZFRDUEGQHOV-UHFFFAOYSA-J	Yes	NA	513.796	0
46705348	Ceftiofur sodium			C19H16N5NaO7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]	RFLHUYUQCKHUKS-CMKUNUBPSA-M	Yes	NA	545.011	0
46853837	Esomeprazole Sodium			C17H18N3NaO3S	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=C(C=C3)OC.[Na+]	RYXPMWYHEBGTRV-JIDHJSLPSA-N	Yes	NA	367.097	0
46783268	4-Deoxyuridine			C9H12N2O5	C1=CN(C(=O)N=C1)C2C(C(C(O2)CO)O)O	RPQZTTQVRYEKCR-JJFBUQMESA-N	No	-1.5	228.075	0
46783232	Varenicline tartrate			C17H19N3O6	C1C2CNCC1C3=CC4=NC=CN=C4C=C23.C(C(C(=O)O)O)(C(=O)O)O	TWYFGYXQSYOKLK-UHFFFAOYSA-N	Yes	NA	361.127	0
46783781	Flavomycin			C69H107N4O35P	CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)O)(C)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(CCC6=O)O)O)O)O	PERZMHJGZKHNGU-XIGAONJHSA-N	No	-0.7	1582.645	0
46781165	Desmethyl Fluvoxamine			C14H19F3N2O2	C1=CC(=CC=C1C(=NOCCN)CCCCO)C(F)(F)F	GCSLDHTZSDNYEC-CPNJWEJPSA-N	No	2.1	304.14	0
46705420	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-OUYQJUDISA-N	No	3.1	836.525	0
46919879	UNII-MCG28BI87W	D09547		C21H38N4O9	CCCCCCCC(=O)OCC(C(C1C(C(C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)OC)O.O	IBFFAVWCRFPPNZ-QZAMVOJNSA-N	Yes	NA	490.264	0
46783797	aclarubicin			C42H53NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O	USZYSDMBJDPRIF-JEZAGOLQSA-N	No	3.8	811.342	0
46735191	Bactenecin			C63H118N24O13S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)CCCN=C(N)N)C(C)CC)C(C)C)C(C)C	RHISNKCGUDDGEG-CJMCYECYSA-N	No	-4	1482.875	0
46783729	Mecobalamin			C63H91CoN13O14P-3	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]	LTQFDFMSKDNADX-XPVXDJPXSA-L	Yes	NA	1343.588	-3
46881064	Bafilomycin B1			C44H65NO13	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C	KFUFLYSBMNNJTF-ANDWMEETSA-N	No	5.9	815.446	0
46783403	Rifaximin		HMDB0015351	C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-LGPAXTBISA-N	No	6.9	785.352	0
46783806	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-BRKHVWOYSA-N	No	3.6	868.566	0
46782084	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-VEHITRKMSA-N	No	3.9	466.176	0
46738098	Nedaplatin			C2H6N2O3Pt	C(C(=O)O)O.N=[Pt]=N	RPPDZANZFFUGHG-UHFFFAOYSA-N	Yes	NA	301.003	0
46783824	naringin dihydrochalcone			C27H36Cl2O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O.Cl.Cl	RPVZIVRDAAJKKC-AABGXAHHSA-N	Yes	NA	654.148	0
46926274	N-(Phosphonacetyl)-L-Aspartate			C6H7NO8P-3	C(C(C(=O)[O-])NC(=O)CP(=O)(O)[O-])C(=O)[O-]	ZZKNRXZVGOYGJT-VKHMYHEASA-K	No	-1.9	251.991	-3
46882877	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-QYDSDWLYSA-N	No	-1	480.163	0
46931009	Hectorol			C28H44O2	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	HKXBNHCUPKIYDM-ZKVKAWQFSA-N	No	6.3	412.334	0
46781933	Ibuprofen Acyl-beta-D-glucuronide			C19H26O8	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O	ABOLXXZAJIAUGR-ZEFACQHQSA-N	No	2	382.163	0
46905267	melibiose			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-NAXWWCMCSA-N	No	-4.7	342.116	0
46783780	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-JFBOQSRVSA-N	No	4.2	834.545	0
46891729	52050-17-6			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-TXBQMXJCSA-N	No	3.7	461.335	0
46783226	Valproic Acid beta-D-Glucuronide			C14H24O8	CCCC(CCC)C(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O	XXKSYIHWRBBHIC-BDJBUTLHSA-N	No	1.1	320.147	0
46783620	129461-18-3			C24H32F3N3O13	C1=CC(=CC=C1C(=O)NC(COC2C(OC(C(C2O)O)O)CO)COC3C(OC(C(C3O)O)O)CO)C4(N=N4)C(F)(F)F	NPJHSWNPVIJJGQ-KKFGKDTFSA-N	No	-3.4	627.189	0
46783539	b-Boswellic acid			C30H48O3	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	NBGQZFQREPIKMG-AKOQEMLPSA-N	No	8.3	456.36	0
46908929	TOFOGLIFLOZIN			C22H26O6	CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2	VWVKUNOPTJGDOB-BDHVOXNPSA-N	No	1.5	386.173	0
46926108	CHLOROPHYLL B			C55H70MgN4O6	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]	NSMUHPMZFPKNMZ-VBYMZDBQSA-M	Yes	NA	906.515	0
46878377	(R)-S-lactoylglutathione			C13H20N3O8S-	CC(C(=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O	VDYDCVUWILIYQF-CSMHCCOUSA-M	No	-3.3	378.097	-1
46891730	PSYCHOSINE			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-PNOSZORCSA-N	No	3.7	461.335	0
46783360	CYCLOPAMINE			C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-PFVWHBRASA-N	No	3.5	411.314	0
46783795	Nomilin			C28H34O9	CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	KPDOJFFZKAUIOE-BIYZDVJRSA-N	No	2.6	514.22	0
46783726	20alpha-hydroxy cholesterol			C27H46O2	CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	MCKLJFJEQRYRQT-BBUSWJEBSA-N	No	6.9	402.35	0
46908927	Ponatinib hydrochloride	D09951		C29H28ClF3N6O	CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5.Cl	BWTNNZPNKQIADY-UHFFFAOYSA-N	Yes	NA	568.197	0
46783782	midecamycin			C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	DMUAPQTXSSNEDD-XTVPXTAISA-N	No	2.6	813.451	0
46779879	2-Acetamido-2-deoxy-4-O-(beta-D-mannopyranosyl)-D-glucose			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O	KFEUJDWYNGMDBV-ZVWVXGTGSA-N	No	-4.7	383.143	0
46863923	5-BROMO-6-FLUORO-1H-INDAZOLE			C7H4BrFN2	C1=C2C=NNC2=CC(=C1Br)F	ZNNFNEIFQIAWNY-UHFFFAOYSA-N	No	2.3	213.954	0
46782023	rac Ketoprofen Acyl-beta-D-glucuronide			C22H22O9	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O	PBTXSZZKPHBHMA-VXCWJURKSA-N	No	1.7	430.126	0
46861588	5-chloro-N2-(1-(5-fluoropyrimidin-2-yl)ethyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine			C14H14ClFN8	CC1=CC(=NN1)NC2=NC(=NC=C2Cl)NC(C)C3=NC=C(C=N3)F	PDOQBOJDRPLBQU-UHFFFAOYSA-N	No	2.4	348.101	0
46937352	UNII-82W826FL6S			C29H36N8O5	CC1(CC2=CN=C(N=C2C3=C1C(=NN3C)C(=O)NC)NC4=CC=C(C=C4)N5CCN(CC5)C)C.C(=CC(=O)O)C(=O)O	DGVCEXQFNYYRQI-BTJKTKAUSA-N	Yes	NA	576.281	0
46861584	GSK2239633A			C24H25ClN4O5S2	CC(C)(C(=O)NCC1=CC=CC(=C1)CN2C3=C(C(=CC=C3)OC)C(=N2)NS(=O)(=O)C4=CC=C(S4)Cl)O	YTEVTHHGQMUPHC-UHFFFAOYSA-N	No	4	548.095	0
46783224	Valnemulin			C31H52N2O5S	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C	LLYYNOVSVPBRGV-NERDLJMQSA-N	No	5.3	564.36	0
46781677	Halofuginone			C16H17BrClN3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O	LVASCWIMLIKXLA-MLCCFXAWSA-N	No	1.4	413.014	0
46781110	21-Desacetyl Deflazacort			C23H29NO5	CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)CO	KENSGCYKTRNIST-QPKNECOTSA-N	No	1.4	399.205	0
46781574	2'-fluoro-5-iodoarauracil			C9H10FIN2O5	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)F)I	IPVFGAYTKQKGBM-XTSMLKGCSA-N	No	-0.9	371.962	0
46869959	Pyrvinium iodide			C26H28IN3	CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.[I-]	FAKBASFGECRACB-UHFFFAOYSA-M	Yes	NA	509.133	0
46876311	AB-MECA			C18H21N7O4	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC=C(C=C4)N)O)O	LDYMCRRFCMRFKB-CDJKEZFESA-N	No	-0.4	399.166	0
46781672	Furosemide Acyl-beta-D-glucuronide			C18H19ClN2O11S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl	RNVHHPUYELVHRE-BAYNORDSSA-N	No	0.2	506.04	0
46926348	Elisidepsin			C77H125F3N14O18	CCC(C)CCC(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NC(C(C)CC)C(=O)NC2C(OC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)C)CC3=CC=CC=C3)C(C)C)C.C(=O)(C(F)(F)F)O	FUDHRLIJYPGBOX-MWGCIELCSA-N	Yes	NA	1590.925	0
46783783	ERYTHROMYCIN ESTOLATE			C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	AWMFUEJKWXESNL-CFYKDPBTSA-N	Yes	NA	1055.643	0
46911864	cefditoren pivoxil			C25H28N6O7S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	AFZFFLVORLEPPO-BFQXLQLQSA-N	No	4.7	620.118	0
46700777	UNII-Z7G02XZ0M6	D11072		C62H74F6N4O10	CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O.CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O.C(=CC(=O)O)C(=O)O	JNLIKIBISICTMS-PEJBKAKVSA-N	Yes	NA	1148.531	0
46783823	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-WDLLEOQQSA-N	No	0.6	408.142	0
46782703	peplomycin sulfate			C61H90N18O25S3	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C)C7=CC=CC=C7)O.OS(=O)(=O)O	ZHHIHQFAUZZMTG-IZGNFIQOSA-N	Yes	NA	1570.549	0
46878382	nicotinate mononucleotide			C11H12NO9P-2	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])[O-])O)O)C(=O)[O-]	JOUIQRNQJGXQDC-ZYUZMQFOSA-L	No	-2.3	333.025	-2
46882878	Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O	LATYEZNGPQKAIK-QFZPXPOBSA-N	No	0.7	584.189	0
46781854	3'-p-Hydroxy Paclitaxel			C47H51NO15	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=C(C=C5)O)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	XKSMHFPSILYEIA-HXZKEHTGSA-N	No	2.1	869.326	0
46782767	Pleuromutilin			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-JKZASVEESA-N	No	3.5	378.241	0
46780481	Asenapine			C17H16ClNO	CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24	VSWBSWWIRNCQIJ-MLCCFXAWSA-N	No	3.8	285.092	0
46878398	N6-(1,2-dicarboxyethyl)-AMP			C14H14N5O11P-4	C1=NC2=C(C(=N1)NC(CC(=O)[O-])C(=O)[O-])N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O	OFBHPPMPBOJXRT-DPXQIYNJSA-J	No	-2	459.043	-4
46783073	7alpha-Thio Spironolactone			C22H30O3S	CC12CCC(=O)C=C1CC(C3C2CCC4(C3CCC45CCC(=O)O5)C)S	NZCDWYJROUPYPT-WJNMOAHPSA-N	No	2.8	374.192	0
46942239	Taraxasterol			C30H50O	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C	XWMMEBCFHUKHEX-WEVRIXPPSA-N	No	9.1	426.386	0
46783772	Faropenem Sodium Salt Hemipentahydrate			C12H24NNaO10S	CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)[O-])O.O.O.O.O.O.[Na+]	MDMMVGIDNMSTPI-KRKPQDFHSA-M	Yes	NA	397.102	0
46780734	Benzyl D-Glucopyranoside			C13H18O6	C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O	GKHCBYYBLTXYEV-XUJBLEAGSA-N	No	-0.7	270.11	0
46927988	CP 93129 DIHYDROCHLORIDE			C12H15Cl2N3O	C1CNCC=C1C2=CNC3=C2NC(=O)C=C3.Cl.Cl	FLVJHUZZKVJQNH-UHFFFAOYSA-N	Yes	NA	287.059	0
46887429	Falcarindiol			C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-KJGFWLTQSA-N	No	4.4	260.178	0
46882564	apiin			C26H28O14	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O	NTDLXWMIWOECHG-QJEUQVISSA-N	No	-0.4	564.148	0
46735568	5-FLUORO-2-METHOXYANILINE HYDROCHLORIDE			C7H9ClFNO	COC1=C(C=C(C=C1)F)N.Cl	KZXVFYUNWRUFBB-UHFFFAOYSA-N	Yes	NA	177.036	0
46929961	CKD-516			C26H29ClN6O5S	CC(C)C(C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)N4C=NC=N4)N.Cl	FIAUXCMEQTWLQZ-FTBISJDPSA-N	Yes	NA	572.161	0
46836890	Epetraborole			C11H16BNO4	B1(C2=C(C=CC=C2OCCCO)C(O1)CN)O	FXQIIDINBDJDKL-SNVBAGLBSA-N	No	NA	237.117	0
46886609	Rimiterol			C12H17NO3	C1CCNC(C1)C(C2=CC(=C(C=C2)O)O)O	IYMMESGOJVNCKV-JOYOIKCWSA-N	No	0.8	223.121	0
46931087	Tauropine			C5H10NO5S-	CC(C(=O)[O-])[NH2+]CCS(=O)(=O)[O-]	VHYQDLYSULDZSO-SCSAIBSYSA-M	No	-3	196.028	-1
5213	Silybin	C07610	HMDB0030583	C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	SEBFKMXJBCUCAI-UHFFFAOYSA-N	No	2.4	482.121	0
1548994	Silybin B			C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	SEBFKMXJBCUCAI-WAABAYLZSA-N	No	2.4	482.121	0
107775	Arg-gly-asp-ser			C15H27N7O8	C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)N)CN=C(N)N	NNRFRJQMBSBXGO-CIUDSAMLSA-N	No	-7.3	433.192	0
9852188	Cannabinoids			C42H60O4	CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O.CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O	SSNHGLKFJISNTR-DYSNNVSPSA-N	Yes	NA	628.449	0
108207	56354-06-4			C21H28O4	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C(=O)O)C(=C1)O	YOVRGSHRZRJTLZ-HZPDHXFCSA-N	No	6.3	344.199	0
5288910	H type II			C20H35NO15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)O)O)O)O	PHTAQVMXYWFMHF-QVPNGJTFSA-N	No	-5.8	529.201	0
10256668	13-cis-beta-Carotene		HMDB0112265	C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C	OENHQHLEOONYIE-MZMZTKINSA-N	No	13.5	536.438	0
22419	Olsalazine	"C07323;D08295"	HMDB0015380	C14H10N2O6	C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O	QQBDLJCYGRGAKP-UHFFFAOYSA-N	No	3.1	302.054	0
135413505	OLSALAZINE SODIUM	D00727		C14H8N2Na2O6	C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)[O-])C(=O)O)C(=O)O)[O-].[Na+].[Na+]	ZJEFYLVGGFISGT-UHFFFAOYSA-L	Yes	NA	346.018	0
17168	DICAPTHON			C8H9ClNO5PS	COP(=S)(OC)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl	OTKXWJHPGBRXCR-UHFFFAOYSA-N	No	3.6	296.963	0
89617	Benin			C14H19N5O3S	CCOC(=O)CNC(=O)CCCCSC1=NC=NC2=C1NC=N2	GOZRRIWDZQPGMN-UHFFFAOYSA-N	No	0.9	337.121	0
16219332	Endothelin 2, human			C115H160N26O32S4	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC8=CNC9=CC=CC=C98)CC(C)C)CC(=O)O)CCCCN)CCC(=O)O)CO)N	MLFJHYIHIKEBTQ-IYRKOGFYSA-N	No	-2.6	2546.061	0
8593	Cinchophen	D07280		C16H11NO2	C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O	YTRMTPPVNRALON-UHFFFAOYSA-N	No	3.4	249.079	0
6451	Bromocresol green			C21H14Br4O5S	CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br	FRPHFZCDPYBUAU-UHFFFAOYSA-N	No	6.5	697.725	0
8273	Bromocresol purple			C21H16Br2O5S	CC1=C(C(=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)C)Br)O	ABIUHPWEYMSGSR-UHFFFAOYSA-N	No	5.1	539.906	0
102544	DL-THYRONINE		HMDB0062356	C15H15NO4	C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC=C(C=C2)O	KKCIOUWDFWQUBT-UHFFFAOYSA-N	No	-0.7	273.1	0
123960	isotocin			C41H63N11O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)CC)C(=O)NCC(=O)N)CC(=O)N)CO	XMINXPSYULINQV-WZONHCQSSA-N	No	-1.9	965.41	0
1070	11-cis Retinal			C20H28O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C	NCYCYZXNIZJOKI-UHFFFAOYSA-N	No	6.2	284.214	0
5280490	11-cis-Retinal	C02110		C20H28O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C	NCYCYZXNIZJOKI-IOUUIBBYSA-N	No	6.2	284.214	0
6282	Bromosulfophthalein	D02210		C20H8Br4Na2O10S2	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]	GHAFORRTMVIXHS-UHFFFAOYSA-L	Yes	NA	837.605	0
114886	Monochlorobimane			C10H11ClN2O2	CC1=C(N2C(=C(C(=O)N2C1=O)C)CCl)C	SUIPVTCEECPFIB-UHFFFAOYSA-N	No	1.2	226.051	0
122148	85541-78-2			C15H22N4O6	C1CC(N(C1)C(=O)C(CCC(=O)O)NC(=O)C2CCC(=O)N2)C(=O)N	HYZBGWLLSXSYLX-GUBZILKMSA-N	No	-2.7	354.154	0
129762281	glucose vanadate			C6H12O10V	C(C1C(C(C(C(O1)(O)O)(O)O)(O)O)O)O.O=[V]	KOLHRFNHGKZHOA-OTUWWBTESA-N	Yes	NA	294.987	0
11196273	anti-phosphotyrosine			C9H12NO6P	C1=CC(=CC=C1CC(C(=O)O)NP(=O)(O)O)O	HBOCNGZYIAZFSU-UHFFFAOYSA-N	No	-0.6	261.04	0
24465	tungstate			O4W-2	[O-][W](=O)(=O)[O-]	PBYZMCDFOULPGH-UHFFFAOYSA-N	No	NA	247.931	-2
11954060	5,6-Epoxytetraene	C14815		C20H30O4	CCCCCC(C=CC=CC=CC=CC1C(O1)CCCC(=O)O)O	YNHSGCYEQVDEOY-UZDWIPAXSA-N	No	4.1	334.214	0
71433	Triethylenetetramine dihydrochloride	D00736		C6H20Cl2N4	C(CNCCNCCN)N.Cl.Cl	WYHIICXRPHEJKI-UHFFFAOYSA-N	Yes	NA	218.107	0
60788	LUFIRONIL	D04793		C13H19N3O4	COCCNC(=O)C1=CC(=NC=C1)C(=O)NCCOC	JUCNGMPTCXPMNB-UHFFFAOYSA-N	No	-0.6	281.138	0
21704	Vidarabine	D06298	HMDB0014340	C10H13N5O4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	OIRDTQYFTABQOQ-UHTZMRCNSA-N	No	-1.1	267.097	0
34768	29984-33-6	D06299		C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	UDMBCSSLTHHNCD-UHTZMRCNSA-N	No	-3.5	347.063	0
9882197	SR-4554			C8H9F3N4O4	C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCC(C(F)(F)F)O	BTLNRJMECFTISR-UHFFFAOYSA-N	No	-0.2	282.058	0
6860	Methylmercury(1+)	C18672		CH3Hg+	C[Hg+]	DBUXSCUEGJMZAE-UHFFFAOYSA-N	No	NA	216.994	1
3058739	SAFINGOL	D05784		C18H39NO2	CCCCCCCCCCCCCCCC(C(CO)N)O	OTKJDMGTUTTYMP-ROUUACIJSA-N	No	5.8	301.298	0
81595	1-Phenylimidazole			C9H8N2	C1=CC=C(C=C1)N2C=CN=C2	SEULWJSKCVACTH-UHFFFAOYSA-N	No	1.7	144.069	0
8058	HEXANE	C11271	HMDB0029600	C6H14	CCCCCC	VLKZOEOYAKHREP-UHFFFAOYSA-N	No	3.9	86.11	0
5359272	levorphanol	"C08014;D08123"	HMDB0014992	C17H23NO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O	JAQUASYNZVUNQP-USXIJHARSA-N	No	3.1	257.178	0
91668	Nomegestrol acetate	D08281		C23H30O4	CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4C1=CC(=O)CC4	IIVBFTNIGYRNQY-YQLZSBIMSA-N	No	2.6	370.214	0
68783	Nomegestrol	D07222		C21H28O3	CC1=CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4C1=CC(=O)CC4	KZUIYQJTUIACIG-YBZCJVABSA-N	No	2	328.204	0
5541	triacetin	D00384	HMDB0029592	C9H14O6	CC(=O)OCC(COC(=O)C)OC(=O)C	URAYPUMNDPQOKB-UHFFFAOYSA-N	No	0.2	218.079	0
449534	(R)-methylmalonyl-CoA	C01213		C25H40N7O19P3S	CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	MZFOKIKEPGUZEN-AGCMQPJKSA-N	No	-5.4	867.131	0
9571001	MILAMELINE HYDROCHLORIDE	D05035		C8H15ClN2O	CN1CCC=C(C1)C=NOC.Cl	WEBMRZODPLSRKR-MLBSPLJJSA-N	Yes	NA	190.087	0
5184	scopolamine			C17H21NO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4	STECJAGHUSJQJN-UHFFFAOYSA-N	No	0.9	303.147	0
16741	2-Phenylethyl isothiocyanate		HMDB0038445	C9H9NS	C1=CC=C(C=C1)CCN=C=S	IZJDOKYDEWTZSO-UHFFFAOYSA-N	No	3.5	163.046	0
3036951	35446-36-7			C11H14N2O2S2	C1=CC=C(C=C1)CNC(=S)SCC(C(=O)O)N	RSTSYGXUDMJEFP-VIFPVBQESA-N	No	-1	270.05	0
2724054	Oil red O			C26H24N4O	CC1=CC(=C(C=C1)C)N=NC2=C(C=C(C(=C2)C)N=NC3=C(C=CC4=CC=CC=C43)O)C	NPGIHFRTRXVWOY-UHFFFAOYSA-N	No	7.8	408.195	0
3037707	6-Anilino-2-thiouracil			C10H9N3OS	C1=CC=C(C=C1)NC2=CC(=O)NC(=S)N2	TUFAZQMRQMDSLB-UHFFFAOYSA-N	No	1.4	219.047	0
23668196	Sodium deoxycholate	C11171		C24H39NaO4	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]	FHHPUSMSKHSNKW-SMOYURAASA-M	Yes	NA	414.275	0
443314	Polysorbate 20	"C11624;D05565;D05566;D05567"	HMDB0037182	C26H50O10	CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO	HMFKFHLTUCJZJO-UHFFFAOYSA-N	No	2.5	522.34	0
5894	53-85-0			C12H12Cl2N2O4	C1=C2C(=CC(=C1Cl)Cl)N(C=N2)C3C(C(C(O3)CO)O)O	XHSQDZXAVJRBMX-DDHJBXDOSA-N	No	1.1	318.017	0
5311365	calyculin A			C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-YCBIHMBMSA-N	No	1.8	1008.544	0
5944	cantharidin	C16778		C10H12O4	CC12C3CCC(C1(C(=O)OC2=O)C)O3	DHZBEENLJMYSHQ-XCVPVQRUSA-N	No	0.6	196.074	0
175805	Ropivacaine	"C07532;D08490"	HMDB0014441	C17H26N2O	CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	ZKMNUMMKYBVTFN-HNNXBMFYSA-N	No	2.9	274.205	0
56841671	Human adrenomedullin			C264H406N80O77S3	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC2CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC2=O)CCCNC(=N)N)CC3=CC=CC=C3)C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC4=CN=CN4)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)N7CCCC7C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)N8CCCC8C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CC9=CC=C(C=C9)O)C(=O)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=C(C=C1)O)N	ULCUCJFASIJEOE-NPECTJMMSA-N	No	-28.6	6026.954	0
3249	Mykostin			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-UHFFFAOYSA-N	No	7.4	396.339	0
7354	BUTYL METHACRYLATE			C8H14O2	CCCCOC(=O)C(=C)C	SOGAXMICEFXMKE-UHFFFAOYSA-N	No	2.9	142.099	0
87595	Methacrylate			C4H5O2-	CC(=C)C(=O)[O-]	CERQOIWHTDAKMF-UHFFFAOYSA-M	No	1.4	85.029	-1
2724885	Calix[6]arene			C42H36O6	C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=C(C(=CC=C4)CC5=CC=CC(=C5O)CC6=CC=CC(=C6O)CC7=CC=CC1=C7O)O)O)O	JLSWUKWFQCVKCL-UHFFFAOYSA-N	No	9.4	636.251	0
4403211	Chromoionophore I			C38H53N3O2	CCCCCCCCCCCCCCCCCC(=O)N=C1C=C2C(=NC3=C(O2)C=C(C=C3)N(CC)CC)C4=CC=CC=C41	MYWBZQJIXVRCJC-UHFFFAOYSA-N	No	12.2	583.414	0
62276	LACTOFEN			C19H15ClF3NO7	CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]	CONWAEURSVPLRM-UHFFFAOYSA-N	No	4.1	461.049	0
4723	pemoline	"C07899;D00744"		C9H8N2O2	C1=CC=C(C=C1)C2C(=O)N=C(O2)N	NRNCYVBFPDDJNE-UHFFFAOYSA-N	No	0.9	176.059	0
1893	7-nitroindazole			C7H5N3O2	C1=CC2=C(C(=C1)[N+](=O)[O-])NN=C2	PQCAUHUKTBHUSA-UHFFFAOYSA-N	No	1.8	163.038	0
91528	4-(1,2-dihydroxyethyl)benzene-1,2-diol	C05576	HMDB0000318	C8H10O4	C1=CC(=C(C=C1C(CO)O)O)O	MTVWFVDWRVYDOR-UHFFFAOYSA-N	No	-1	170.058	0
3035420	3-methoxy-4-hydroxyphenylglycol sulfate		HMDB0003332	C9H12O7S	COC1=C(C=CC(=C1)C(CO)OS(=O)(=O)O)O	SBKADJXSGGTEPN-UHFFFAOYSA-N	No	-0.4	264.03	0
6483317	Mammea A/AB		HMDB0030778	C25H26O5	CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O	YALRCXHVQYBSJC-UHFFFAOYSA-N	No	5.9	406.178	0
3325	famotidine		HMDB0001919	C8H15N7O2S3	C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N	XUFQPHANEAPEMJ-UHFFFAOYSA-N	No	-0.6	337.045	0
3664359	PIT 1			C14H10ClN3O4S	C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC(=CC(=C2O)Cl)[N+](=O)[O-]	RIGXBXPAOGDDIG-UHFFFAOYSA-N	No	3.6	351.008	0
135856018	AC1L2WKN			C11H18N5O7P	CN1CN(C2=C1C(=O)NC(=N2)N)C3CC(C(O3)CO)OP(=O)(O)O	CLJOXQUSZMKJPT-RRKCRQDMSA-N	No	-2.9	363.094	0
65275	2-Amino-6-methoxypurine			C6H7N5O	COC1=NC(=NC2=C1NC=N2)N	BXJHWYVXLGLDMZ-UHFFFAOYSA-N	No	-0.2	165.065	0
378	4-nitrophenyl phosphate	C03360	HMDB0060272	C6H6NO6P	C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O	XZKIHKMTEMTJQX-UHFFFAOYSA-N	No	0.3	218.993	0
1609	3,4-dichloroisocoumarin			C9H4Cl2O2	C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl	SUGXUUGGLDCZKB-UHFFFAOYSA-N	No	3.1	213.959	0
70343	2-methyl-2-phenoxypropanoic acid			C10H12O3	CC(C)(C(=O)O)OC1=CC=CC=C1	ILPUOPPYSQEBNJ-UHFFFAOYSA-N	No	1.9	180.079	0
68911	Artemether	D02483	HMDB0015643	C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-HVNFFKDJSA-N	No	3.1	298.178	0
6338	VINYL CHLORIDE	"C06793;C19508"		C2H3Cl	C=CCl	BZHJMEDXRYGGRV-UHFFFAOYSA-N	No	1.5	61.992	0
9280	METHYLPHENIDATE HYDROCHLORIDE	D01296		C14H20ClNO2	COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl	JUMYIBMBTDDLNG-UHFFFAOYSA-N	Yes	NA	269.118	0
8982	nafcillin	"C07250;D08242"	HMDB0014745	C21H22N2O5S	CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	GPXLMGHLHQJAGZ-JTDSTZFVSA-N	No	2.9	414.125	0
16143997	Pardaxin			C154H248N36O45	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN	CTVQQQPWNOVEAG-QDOPKCMFSA-N	No	-8.2	3322.826	0
16133648	Melittin			C131H229N39O31	CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN	VDXZNPDIRNWWCW-JFTDCZMZSA-N	No	-2.7	2845.758	0
2256	atrazine	C06551	HMDB0041830	C8H14ClN5	CCNC1=NC(=NC(=N1)Cl)NC(C)C	MXWJVTOOROXGIU-UHFFFAOYSA-N	No	2.6	215.094	0
9262	1,3,5-TRIAZINE			C3H3N3	C1=NC=NC=N1	JIHQDMXYYFUGFV-UHFFFAOYSA-N	No	0	81.033	0
5357402	Triphenyltin hydride			C18H15Sn	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3	SBXWFLISHPUINY-UHFFFAOYSA-N	No	NA	351.02	0
12540	TRIPHENYLTIN CHLORIDE	C14413		C18H15ClSn	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)Cl	NJVOZLGKTAPUTQ-UHFFFAOYSA-M	No	NA	385.988	0
70535	Diphenyltin			C12H10Sn	C1=CC=C(C=C1)[Sn]C2=CC=CC=C2	KUCPUSUXIGWHFB-UHFFFAOYSA-N	No	NA	273.98	0
104806	19059-14-4	C16845		NO3-	N(=O)O[O-]	CMFNMSMUKZHDEY-UHFFFAOYSA-M	No	-0.5	61.988	-1
21083976	1H-pyrazolo[4,3-d]pyrimidine			C5H4N4	C1=C2C(=NC=N1)C=NN2	APXRHPDHORGIEB-UHFFFAOYSA-N	No	-0.1	120.044	0
4345957	Neuromedin B			C52H73N15O12S	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN	YPFNACALNKVZNK-UHFFFAOYSA-N	No	-1.6	1131.528	0
107865	Idarubicinol			C26H29NO9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(C)O)O)N)O	KMIBSUUWQWSRQV-KESCCHOKSA-N	No	1.8	499.184	0
2196	aniracetam	"C13355;D01883"		C12H13NO3	COC1=CC=C(C=C1)C(=O)N2CCCC2=O	ZXNRTKGTQJPIJK-UHFFFAOYSA-N	No	1.6	219.09	0
3032285	thiamylal	"C07846;D06106"	HMDB0015285	C12H18N2O2S	CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C	XLOMZPUITCYLMJ-UHFFFAOYSA-N	No	3.2	254.109	0
6314	Lidocaine hydrochloride	D02086		C14H23ClN2O	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.Cl	IYBQHJMYDGVZRY-UHFFFAOYSA-N	Yes	NA	270.15	0
60784	Mivazerol			C11H11N3O2	C1=CC(=C(C(=C1)CC2=CN=CN2)O)C(=O)N	RLHGFJMGWQXPBW-UHFFFAOYSA-N	No	1.1	217.085	0
3048802	IN 253			C19H28Br2N2	C[N+]1(CC2=CC=CC3=C2C(=CC=C3)C1)CCC[N+](C)(C)C.[Br-].[Br-]	SUHBQCMCFRXWCC-UHFFFAOYSA-L	Yes	NA	444.06	0
65923	Bepafant			C23H22ClN5O2S	CC1=NN=C2N1C3=C(C4=C(S3)CC(C4)C(=O)N5CCOCC5)C(=NC2)C6=CC=CC=C6Cl	FWYVRZOREBYLCY-UHFFFAOYSA-N	No	2.7	467.118	0
6918278	Napsagatran			C26H34N6O6S	C1CC(CN(C1)C(=N)N)CNC(=O)CC(C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3	BYDKEYCXCIVOOV-JTSKRJEESA-N	No	0.9	558.226	0
9824171	TAK-029			C19H23N5O7	COC(=O)CC1C(=O)N(CCN1C(=O)CNC(=O)C2=CC=C(C=C2)C(=N)N)CC(=O)O	CRFQJHNXTNBRQR-ZDUSSCGKSA-N	No	-1.6	433.16	0
46905589	Halocur			C19H23BrClN3O6	CC(C(=O)O)O.C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O	GATQERNJKZPJNX-LIOBNPLQSA-N	Yes	NA	503.046	0
46781839	22-Hydroxy Mifepristone			C29H35NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CCO)O)C5=CC=C(C=C5)N(C)C	ULLTWLWXPJPTQG-WSECJPGYSA-N	No	2.5	445.262	0
46783435	Benzyl D-Glucopyranoside			C13H18O6	C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O	GKHCBYYBLTXYEV-DRYUAMBJSA-N	No	-0.7	270.11	0
46934590	UNII-Y168EWU66T			C29H47N5O8	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC3CO3)C)C)C(C)C)C	NIAYGGCQOYIHAF-OHOJESAGSA-N	No	1.2	593.342	0
46918141	JNJ 20788560			C25H28N2O2	CCN(CC)C(=O)C1=CC2=C(C=C1)C(=C3CC4CCC(C3)N4)C5=CC=CC=C5O2	MISSUZBVOCUXTG-UHFFFAOYSA-N	No	3.7	388.215	0
46926172	S-(2E,6E)-farnesyl-L-cysteine			C18H31NO2S	CC(=CCCC(=CCCC(=CCSCC(C(=O)[O-])[NH3+])C)C)C	SYSLNQMKLROGCL-BCYUYYMPSA-N	No	3.1	325.208	0
46877888	18-methoxycoronaridine			C22H28N2O3	COCCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC	DTJQBBHYRQYDEG-JNBMDGLNSA-N	No	2.9	368.21	0
46780153	calhex 231			C25H27ClN2O	CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC=C(C=C4)Cl	YTFUQWWKTIWYEY-JXKJCSFESA-N	No	5.9	406.181	0
46783809	3'-Methoxypuerarin			C22H22O10	COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	HQQUZVFMUSCUJS-GHRHXJPKSA-N	No	0	446.121	0
46911863	JNJ-38877605			C19H13F2N7	CN1C=C(C=N1)C2=NN3C(=NN=C3C(C4=CC5=C(C=C4)N=CC=C5)(F)F)C=C2	JRWCBEOAFGHNNU-UHFFFAOYSA-N	No	2.1	377.12	0
46873833	Tenuate			C13H20ClNO	CC[NH+](CC)C(C)C(=O)C1=CC=CC=C1.[Cl-]	ICFXZZFWRWNZMA-UHFFFAOYSA-N	Yes	NA	241.123	0
46891791	145849-32-7			C38H73NNaO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCC.[Na+]	GTLXLANTBWYXGW-CEGNZRHUSA-M	Yes	NA	757.487	0
46926121	dihydrooxonate			C4H4N3O4-	C1(NC(=O)NC(=O)N1)C(=O)[O-]	IRFZLMWJJPULRF-UHFFFAOYSA-M	No	-0.9	158.02	-1
46882883	Oxypaeoniflorin			C23H28O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O	FCHVXNVDFYXLIL-QYDSDWLYSA-N	No	-1.4	496.158	0
46781321	1254-03-1			C27H44O3	CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C	UQPYXHJTHPHOMM-AVNHHFCSSA-N	No	6	416.329	0
46830335	CHEMBL1092238			C27H31ClF3N5O3	C1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CCN3CCN(CC3)C(=O)C4=CC=CC=C4Cl	HTXMSBSZASVVFP-OAQYLSRUSA-N	No	3.3	565.207	0
46905268	Gniditrin			C37H42O10	CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	NEIGQRKMHFDLTK-FLWUMMFCSA-N	No	4.2	646.278	0
46916694	UNII-7E99B9ZM19			C22H20N6O4	CC1=CC2=C(O1)C=C(C=C2OC3=CN=C(N=C3)C(=O)N(C)C)C(=O)NC4=NC=C(N=C4)C	MASKQITXHVYVFL-UHFFFAOYSA-N	No	1.8	432.155	0
46886835	85079-48-7			C50H72O14	CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)CO)O)C)C)(OC6(CC5)C)C	BKMHDYJRAAJTAD-FGRVLNGBSA-N	No	3.8	896.492	0
46735268	57536-86-4			C14H17ClN2	C1CN(CC[NH2+]1)C2=CC=CC3=CC=CC=C32.[Cl-]	ZYVYPNZFOCZLEM-UHFFFAOYSA-N	Yes	NA	248.108	0
46882176	LL Z1640-2			C19H22O7	CC1CC=CC(=O)C(C(CC=CC2=CC(=CC(=C2C(=O)O1)O)OC)O)O	NEQZWEXWOFPKOT-PFPBLBPWSA-N	No	2.6	362.137	0
49777403	(1R,5S)-N-[1(S)-[2-(Cyclopropylamino)-1,2-dioxoethyl]pentyl]-3-[2(S)-[[[[1-(1,1-dioxido-2(R)-thietanyl)cyclohexyl]amino]carbonyl]-amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]-hexane-2(S)-carboxamide			C34H55N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)C5CCS5(=O)=O	XAASSGWWZWNEMV-QJAMBONQSA-N	No	4.1	677.382	0
49777410	(1R,5S)-3-[3,3-Dimethyl-1-oxo-2(S)-[[[[1-(tetrahydro-1,1-dioxido-2(R)-thienyl)cyclohexyl]amino]carbonyl]amino]butyl]-N-[1(S)-[1,2-dioxo-2-(2-propenylamino)ethyl]pentyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C35H57N5O7S	CCCCC(C(=O)C(=O)NCC=C)NC(=O)C1C2C(C2(C)C)CN1C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C4CCCS4(=O)=O	WIDUYWVAYBDIFB-OAPFUQOQSA-N	No	4.5	691.398	0
49777417	(1S,4S,5R)-N-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide			C38H61N5O7S	CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C4(CCCCC4)C)NC(=O)NC5(CCCCC5)C6CCCCS6(=O)=O	LKIZTMOKGQMNHD-VADISOAXSA-N	No	5.3	731.429	0
49852401	CHEBI:61034			C22H36N2O17	CC(=O)NC1C(C(C(OC1OCC2C(C(C(C(O2)O)NC(=O)C)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)CO)O)O	WZPSDHIECGECAN-SZILVZKPSA-N	No	-6.1	600.201	0
49775749	4-methyl-N-[1-[6-(trifluoromethyl)-3-pyridyl]-4,5,6,7-tetrahydroindazol-4-yl]-1,2,5-oxadiazole-3-carboxamide			C17H15F3N6O2	CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CN=C(C=C4)C(F)(F)F	HOGZWGYCIOWDQD-UHFFFAOYSA-N	No	1.9	392.121	0
49769294	4-[[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]amino]-4-oxo-butanoic acid			C25H34N2O7S	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)CCC(=O)O)O)S(=O)(=O)C2=CC=C(C=C2)OC	QABDDUUDPMRFGG-XZOQPEGZSA-N	No	2.5	506.209	0
49769192	NA			C90H128N22O26	CC(C)CC(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C=NNC(=O)C5=CC=NC=C5	LNDQINOYRSSZNA-IXEFRQLKSA-N	No	0	1932.937	0
49784058	CHEMBL1814769			C15H16N4O5	C1=COC=C1C2=CN(C3=C2C(=NC=N3)N)C4C(C(C(O4)CO)O)O	OHWWSQOZMWAXFE-SDBHATRESA-N	No	-0.7	332.112	0
49769201	NA			C90H130N22O26	CC(C)CC(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)CNNC(=O)C5=CC=NC=C5	HZMJUVNAAIDEED-BERYBRMRSA-N	No	-3.4	1934.953	0
49769187	Isonicotinoylhydrazinoacetic acid			C8H11N3O3	C1=CN=CC=C1CONNCC(=O)O	UNMGXCGGWBRSDC-UHFFFAOYSA-N	No	-2.7	197.08	0
49768896	[3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]oxy-(methylcarbamoyl)phosphinic acid			C11H15N6O7P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)OP(=O)(C(=O)NC)O)N=[N+]=[N-]	SZDAIENWIJEGLM-UHFFFAOYSA-N	No	-0.8	374.074	0
49823191	10,12-Octadecadienoic acid, (10E,12Z)-			C18H32O2	CCCCCC=CC=CCCCCCCCCC(=O)O	GKJZMAHZJGSBKD-UHFFFAOYSA-N	No	7.1	280.24	0
49777405	(1R,5S)-N-[1(S)-[2-(Cyclopropylamino)-1,2-dioxoethyl]pentyl]-3-[3,3-dimethyl-1-oxo-2(S)-[[[[1-(tetrahydro-1,1-dioxido-2(H)-thiopyran-2(R)-yl)cyclohexyl]amino]carbonyl]amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C36H59N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)C5CCCCS5(=O)=O	XELUCKUTDASFKL-CDTBGYEQSA-N	No	4.8	705.414	0
49767152	Human Defensin NP-4			C157H255N49O43S6	CCC(C)C1C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC4=CC=CC=C4)C(C)C)CC(C)C)CCCNC(=N)N)NC(=O)C(NC(=O)C(CSSCC(NC2=O)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C(C)C)N)CO)C(=O)NC(C(=O)N1)CC(C)C)CC(=O)N)C(C)C)CCCNC(=N)N)CC(C)C)CCC(=O)O)C(C)O)CCCNC(=N)N)CCCNC(=N)N)CC5=CC=C(C=C5)O)C(C)O)CC6=CC=CC=C6)CO)C(C)C	IDNNKXYAYMXPIX-QBHMEAHGSA-N	No	-6.5	3707.763	0
49771638	CHEMBL3417271			C9H15N6O14P3	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-])O)O	SAVHTXGSGYWUMZ-XZMZPDFPSA-N	No	-5.7	523.986	0
49774001	N2-2-isopropyl-5-methyl-2-hexenylidenyl isonicotinic acid hydrazide			C17H23N3O	CC(C)C(=CCC=C(C)C)C=NNC(=O)C1=CC=NC=C1	WKYRZECLVYRULV-JDTZQIGUSA-N	No	3.6	285.184	0
49768873	(Z)-3-[1-(3-Methoxy-7-methylbenzo[d]isoxazol-5-yl)-4-(2-ox-oxazolidin-3-yl)-but-1-enyl]-benzonitrile			C23H21N3O4	CC1=C2C(=CC(=C1)C(=CCCN3CCOC3=O)C4=CC=CC(=C4)C#N)C(=NO2)OC	PHAMPASFNISRDD-FBCYGCLPSA-N	No	4.6	403.153	0
49777413	(1R,5S)-N-[3-(Cyclopropylamino)-1(S)-(2-cyclopropylethyl)-2,3-dioxopropyl]-3-[3,3-dimethyl-1-oxo-2(S)-[[[[1-(tetrahydro-1,1-dioxido-2H-thiopyran-2(R)-yl)cyclohexyl]amino]carbonyl]amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C37H59N5O7S	CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C4CCCCS4(=O)=O)C(=O)NC(CCC5CC5)C(=O)C(=O)NC6CC6)C	LHCSOFDNUXRGMB-QFRZKHGUSA-N	No	4.8	717.414	0
49828390	NA			C27H29N3O6	CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC3CCN(C3)CC4=CC=CC=C4)C	XHEATHCDTLUVIM-UHFFFAOYSA-N	No	3.6	491.206	0
49821008	TM-25659			C30H28N8	CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N=C(C(=C2)C6=CN=CC=C6)C	KCOQNLYGMQJUJD-UHFFFAOYSA-N	No	5.8	500.244	0
49784207	CHEMBL2069443			C22H22N4O4	CC1(C(C(OC1N2C=C(C3=C2N=CN=C3N)C4=CC5=CC=CC=C5C=C4)CO)O)O	PWLPRURMYMOROD-LVOPCWDJSA-N	No	1.7	406.164	0
49765263	Genz-649969			C18H13ClN2O	C1=CC=C2C(=C1)C=CC=C2C3(C4=C(C=CC(=C4)Cl)N=C3N)O	LDZLLXPYDSXAIE-UHFFFAOYSA-N	No	3.3	308.072	0
49768871	(E)-3-Chloro-2-methoxy-5-[1-(3-methoxy-7-methylbenzo[d]isoxazol-5-yl)-4-(2-ox-oxazolidin-3-yl)-but-1-enyl]-benzoic acid methyl ester			C25H26N2O7	CC1=C2C(=CC(=C1)C(=CCCN3CCOC3=O)C4=CC(=C(C=C4)OC)C(=O)OC)C(=NO2)OC	MEZKPPGVQPSLOM-NGYBGAFCSA-N	No	4.7	466.174	0
49777401	(1R,5S)-N-[1(S)-[2-(Cyclopropylamino)-1,2-dioxoethyl]pentyl]-3-[3,3-dimethyl-1-oxo-2(S)-[[[[1-(tetrahydro-1,1-dioxido-2(R)-thienyl)cyclohexyl]amino]carbonyl]amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C35H57N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)C5CCCS5(=O)=O	WMQMETWCNVQHFL-OAPFUQOQSA-N	No	4.5	691.398	0
49777408	(1R,5S)-3-[3,3-Dimethyl-1-oxo-2(S)-[[[[1-(tetrahydro-1,1-dioxido-2H-thiopyran-2(R)-yl)cyclohexyl]amino]carbonyl]amino]butyl]-N-[1(S)-[1,2-dioxo-2-(2-propenylamino)ethyl]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C35H57N5O7S	CCCC(C(=O)C(=O)NCC=C)NC(=O)C1C2C(C2(C)C)CN1C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C4CCCCS4(=O)=O	NWQPZRMZNJPZHO-OAPFUQOQSA-N	No	4.4	691.398	0
49777406	(1R,5S)-N-[1(S)-[2-(Cyclopropylamino)-1,2-dioxoethyl]pentyl]-3-[3,3-dimethyl-1-oxo-2(S)-[[[[1-(tetrahydro-1,1-dioxido-2H-thiopyran-2(S)-yl)cyclohexyl]amino]carbonyl]amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C36H59N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)C5CCCCS5(=O)=O	XELUCKUTDASFKL-AAPZEHARSA-N	No	4.8	705.414	0
49768898	[3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]oxy-(butylcarbamoyl)phosphinic acid			C14H21N6O7P	CCCCNC(=O)P(=O)(O)OC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]	MUWHVNRJUPFZKQ-UHFFFAOYSA-N	No	0.4	416.121	0
49784057	CHEMBL1814768			C15H16N4O4S	C1=CSC(=C1)C2=CN(C3=C2C(=NC=N3)N)C4C(C(C(O4)CO)O)O	NDCVWNGSVILVCE-PMXXHBEXSA-N	No	0	348.089	0
49769293	SLFavir			C55H72N4O12S	CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCC2=CC(=C(C=C2)OC)OC)C3=CC(=CC=C3)NC(=O)CCC(=O)NC(CC4=CC=CC=C4)C(CN(CC(C)C)S(=O)(=O)C5=CC=C(C=C5)OC)O	SLEHHVDVGRMINA-BRVVTCAVSA-N	No	7.9	1012.487	0
49777439	NA			C48H71N3O46S10-10	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OCC5=CN(N=N5)C6C(C(C(C(O6)COS(=O)(=O)[O-])OC7C(C(C(C(O7)COS(=O)(=O)[O-])OC8C(C(C(C(O8)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C	ODJIBJUXPSKWRB-MQACYDGKSA-D	No	-2.5	1745.052	-10
49852395	Gal-alpha1,3-GalNAc			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O	HMQPEDMEOBLSQB-HJZACBRZSA-N	No	-4.2	383.143	0
49777415	(1S,4S,5R)-N-[3-(cyclopropylamino)-1-(2-cyclopropylethyl)-2,3-dioxo-propyl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide			C36H57N5O7S	CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C4CCCS4(=O)=O)C(=O)NC(CCC5CC5)C(=O)C(=O)NC6CC6)C	HHRNTCFYOOPAFC-CDTBGYEQSA-N	No	4.5	703.398	0
49773999	N2-3,7-dimethyl-2,6-octadienylidenyl isonicotinic acid hydrazide			C14H17N3O	CC(=CC=NNC(=O)C1=CC=NC=C1)CCC=C	YEMPYSOOJPSRLH-CRVSQYOSSA-N	No	2.6	243.137	0
49852409	GalNAc-alpha1,4GlcNAc			C16H28N2O11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O	CDOJPCSDOXYJJF-BHKGJTDZSA-N	No	-4.7	424.169	0
49777437	NA			C54H78N3O60S13-13	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OCC5=CN(N=N5)C6C(C(C(C(O6)COS(=O)(=O)[O-])OC7C(C(C(C(O7)COS(=O)(=O)[O-])OC8C(C(C(C(O8)COS(=O)(=O)[O-])OC9C(C(C(C(O9)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C	ABJDIWGVGOYYNM-BGOAFIAOSA-A	No	-6.1	2143.951	-13
49774000	N2-3,7-dimethyl-6-octenylidenyl isonicotinic acid hydrazide			C17H23N3O	CC(=CCCC(=CCC=NNC(=O)C1=CC=NC=C1)C)C	YZDZJLKUKOXTEK-GTWYIGBMSA-N	No	3.6	285.184	0
49777416	(1S,4S,5R)-N-[1-[2-(cyclopropylamino)-2-oxo-acetyl]pentyl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide			C39H63N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C4(CCCCC4)C)NC(=O)NC5(CCCCC5)C6CCCCS6(=O)=O	OBWOOAZQBMRTGE-WGFZQKJOSA-N	No	5.9	745.445	0
49774011	N2-tetradecanylidenyl isonicotinic acid hydrazide			C21H35N3O	CCCCCCCCCCCCCCC=NNC(=O)C1=CC=NC=C1	VAFNWWALQMFNPP-HAVVHWLPSA-N	No	6.9	345.278	0
49769189	NA			C66H93N19O18	CC(C)CC(C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)O)NC(=O)C=NNC(=O)C3=CC=NC=C3	BNBAXUCOBJECTG-XKUKPQRGSA-N	No	0.2	1439.695	0
49777420	(1R,5S)-N-[3-(Cyclopropylamino)-1(S)-(2-cyclopropylethyl)-2,3-dioxopropyl]-6,6-dimethyl-3-[2(S)-(1-methylcyclohexyl)-2-[[[[1-(tetrahydro-1,1-dioxido-2(R)-thienyl)cyclohexyl]amino]carbonyl]amino]-acetyl]-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C39H61N5O7S	CC1(C2C1C(N(C2)C(=O)C(C3(CCCCC3)C)NC(=O)NC4(CCCCC4)C5CCCS5(=O)=O)C(=O)NC(CCC6CC6)C(=O)C(=O)NC7CC7)C	NFVARQXRHCXXTB-WGFZQKJOSA-N	No	5.5	743.429	0
49768327	WRW4			C61H65N15O6	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NC(CC9=CNC1=CC=CC=C19)C(=O)N)N	IRJDOVLLPORVJP-WOAIKHIASA-N	No	4.7	1103.524	0
49870317	NA			C5H7N5S	C1=NC2=C(N1)C(=S)NC(N2)N	BVUCRJFBKRHCMM-UHFFFAOYSA-N	No	-0.3	169.042	0
49769207	T6(INH)			C33H53N11O10	CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCNC(=O)CNNC(=O)C2=CC=NC=C2)C(=O)NCC(=O)O)NC(=O)CN)O	VKFMLSWVLXPDKZ-PBXXYNGLSA-N	No	-5.9	763.398	0
49777419	(1R,5S)-N-[1(S)-[2-(Cyclopropylamino)-1,2-dioxoethyl]butyl]-6,6-dimethyl-3-[2(S)-(1-methylcyclohexyl)-2-[[[[1-(tetrahydro-1,1-dioxido-2(R)-thienyl)cyclohexyl]amino]carbonyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C37H59N5O7S	CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C4(CCCCC4)C)NC(=O)NC5(CCCCC5)C6CCCS6(=O)=O	CGUWWBHMQIHLPU-QFRZKHGUSA-N	No	5	717.414	0
49768897	[3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]oxy-(hexylcarbamoyl)phosphinic acid			C16H25N6O7P	CCCCCCNC(=O)P(=O)(O)OC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]	OAZGEVDKZHHARF-UHFFFAOYSA-N	No	1.5	444.152	0
49777584	5-[[4-[(1Z,4Z,9Z,15Z)-10,15,20-tris[4-[(3,5-dicarboxyphenyl)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylic acid			C80H46N4O20-8	C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)OCC8=CC(=CC(=C8)C(=O)[O-])C(=O)[O-])C9=CC=C(C=C9)OCC1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-])C=C4)C1=CC=C(C=C1)OCC1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-])N3)OCC1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-]	JVYJWKJJTGMPHX-UHFFFAOYSA-F	No	17.7	1382.271	-8
49777404	(1R,5S)-N-[1(S)-[2-(Cyclopropylamino)-1,2-dioxoethyl]pentyl]-3-[2(S)-[[[[1-(1,1-dioxido-2(S)-thietanyl)cyclohexyl]amino]carbonyl]-amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]-hexane-2(S)-carboxamide			C34H55N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)C5CCS5(=O)=O	XAASSGWWZWNEMV-HFLYIMQVSA-N	No	4.1	677.382	0
49768895	[3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]oxy-carbamoyl-phosphinic acid			C10H13N6O7P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)OP(=O)(C(=O)N)O)N=[N+]=[N-]	WSGOWTUOPFONPO-UHFFFAOYSA-N	No	-1.3	360.058	0
49769432	N-[(4-fluorophenyl)methyl]-3-hydroxy-5-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide			C17H18FN3O3	CC1CCCN2C(=C(C(=N2)C(=O)NCC3=CC=C(C=C3)F)O)C1=O	LFVYXQLLASAXCR-UHFFFAOYSA-N	No	2.7	331.133	0
49784277	CHEMBL2069448			C20H20N4O5	CC1(C(C(OC1N2C=C(C3=C2N=CN=C3N)C4=CC5=CC=CC=C5O4)CO)O)O	CNWOYTCCXRIGIH-BGRCLHOASA-N	No	0.9	396.143	0
49777407	(1S,4S,5R)-N-[1-[2-(allylamino)-2-oxo-acetyl]pentyl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide			C36H59N5O7S	CCCCC(C(=O)C(=O)NCC=C)NC(=O)C1C2C(C2(C)C)CN1C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C4CCCCS4(=O)=O	CHPWQWGGFLZIKQ-CDTBGYEQSA-N	No	4.9	705.414	0
49769185	Isonicotinoylhydrazonoacetic acid			C8H9N3O3	C1=CN=CC=C1CONN=CC(=O)O	XFCHHAGAHUTNKE-BJMVGYQFSA-N	No	1.3	195.064	0
49776433	EAPL			C114H171N31O33	CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C)N	PAGGRBGJJBTXFJ-IWFDUIHDSA-N	No	-7.7	2503.269	0
49777412	(1S,4S,5R)-N-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide			C35H57N5O7S	CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)C5CCCCS5(=O)=O	BHUVYGXJQZOTTO-OAPFUQOQSA-N	No	4.3	691.398	0
49769209	T20(4INH)			C31H50N10O9	CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCNC(=O)CNNC(=O)C2=CC=NC=C2)C(=O)NCC(=O)O)N)O	LAKBOFRPSMPQKG-KHSUQFHWSA-N	No	-5.2	706.376	0
49787145	SCHEMBL1443464			C30H27F3N8O3	CCN1CCC(C(C1)F)NC2=NNC3=NC=CC(=C32)OC4=C(C=C(C=C4)NC(=O)C5=CC=NN(C5=O)C6=CC=C(C=C6)F)F	NOFKOGDJJKXTLW-XZOQPEGZSA-N	No	4	604.216	0
49777409	(1S,4S,5R)-N-[3-(allylamino)-1-(2-cyclopropylethyl)-2,3-dioxo-propyl]-3-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide			C37H59N5O7S	CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C4CCCCS4(=O)=O)C(=O)NC(CCC5CC5)C(=O)C(=O)NCC=C)C	PNJICBYZJSZKSV-QFRZKHGUSA-N	No	4.9	717.414	0
49777411	(1R,5S)-N-[1-(2-Cyclopropylethyl)-2,3-dioxo-3-(2-propenylamino)propyl]-3-[3,3-dimethyl-1-oxo-2(S)-[[[[1-(tetrahydro-1,1-dioxido-2(R)-thienyl)cyclohexyl]amino]carbonyl]amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C36H57N5O7S	CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)C4CCCS4(=O)=O)C(=O)NC(CCC5CC5)C(=O)C(=O)NCC=C)C	FLOBYMNVPZGTGQ-CDTBGYEQSA-N	No	4.6	703.398	0
49777418	(1R,5S)-N-[1(S)-[2-(Cyclopropylamino)-1,2-dioxoethyl]pentyl]-6,6-dimethyl-3-[2(S)-(1-methylcyclohexyl)-2-[[[[1-(tetrahydro-1,1-dioxido-2(R)-thienyl)cyclohexyl]amino]carbonyl]amino]acetyl]-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C38H61N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C4(CCCCC4)C)NC(=O)NC5(CCCCC5)C6CCCS6(=O)=O	FXWMQCAIDNNEBP-VADISOAXSA-N	No	5.5	731.429	0
49768899	[3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]oxy-(phenethylcarbamoyl)phosphinic acid			C18H21N6O7P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)OP(=O)(C(=O)NCCC3=CC=CC=C3)O)N=[N+]=[N-]	WBSBGAVZCHAQIU-UHFFFAOYSA-N	No	1.1	464.121	0
49768872	(E)-5-[1-(3-Methoxy-7-methylbenzo[d]isoxazol-5-yl)-4-(2-ox-oxazolidin-3-yl)-but-1-enyl]-3,7-dimethyl-3Hbenzoxazol-2-one			C25H27N3O5	CC1=C2C(=CC(=C1)C(=CCCN3CCOC3=O)C4=CC(=C5C(=C4)N(CO5)C)C)C(=NO2)OC	WDHVNSKDDOXDGZ-SWNXQHNESA-N	No	5.2	449.195	0
49836405	GTPL9934			C25H24ClN7O2	CN1C=CC(=N1)CN2C(=O)C=C3C(=C2CN(C)CC4=CN=CC=C4)C(=O)N(N3)C5=CC=CC=C5Cl	QEBYEVQKHRUYPE-UHFFFAOYSA-N	No	1.5	489.168	0
49852402	CHEBI:61035			C28H44N2O23	CC(=O)NC1C(C(C(OC1O)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)NC(=O)C)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	UYJPWNNYLJQYQA-XEOLHACWSA-N	No	-7.4	776.233	0
49777435	(3beta,8xi,9xi,14xi)-Cholestan-3-yl 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2,3,6-tri-O-sulfonato-beta-D-glucopyranoside			C51H75O60S13-13	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)COS(=O)(=O)[O-])OC6C(C(C(C(O6)COS(=O)(=O)[O-])OC7C(C(C(C(O7)COS(=O)(=O)[O-])OC8C(C(C(C(O8)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C	LNUFLCYMSVYYNW-UCXWAPNCSA-A	No	-5.3	2062.919	-13
49771639	SCHEMBL15281788			C9H14FN6O13P3	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-])O)F	BRACSMALKQTJNX-XZMZPDFPSA-N	No	-4.6	525.982	0
49777414	(1R,5S)-N-[1(S)-[2-(Cyclopropylamino)-1,2-dioxoethyl]butyl]-3-[3,3-dimethyl-1-oxo-2(S)-[[[[1-(tetrahydro-1,1-dioxido-2(R)-thienyl)cyclohexyl]amino]carbonyl]amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C34H55N5O7S	CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)C5CCCS5(=O)=O	XMMMDGTWFPYYMU-QJAMBONQSA-N	No	3.9	677.382	0
49777402	(1R,5S)-N-[1(S)-[2-(Cyclopropylamino)-1,2-dioxoethyl]pentyl]-3-[3,3-dimethyl-1-oxo-2(S)-[[[[1-(tetrahydro-1,1-dioxido-2(S)-thienyl)cyclohexyl]amino]carbonyl]amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2(S)-carboxamide			C35H57N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)C5CCCS5(=O)=O	WMQMETWCNVQHFL-KJROZUKFSA-N	No	4.5	691.398	0
49784056	CHEMBL1814767			C15H16N4O5	C1=COC(=C1)C2=CN(C3=C2C(=NC=N3)N)C4C(C(C(O4)CO)O)O	LHLVHKTXINGVSH-SDBHATRESA-N	No	-0.6	332.112	0
49852291	Ultiva			C20H29ClN2O5	CCC(=O)N(C1=CC=CC=C1)C2(CC[NH+](CC2)CCC(=O)OC)C(=O)OC.[Cl-]	WFBMIPUMYUHANP-UHFFFAOYSA-N	Yes	NA	412.176	0
49800045	ESTRADIOL HEMIHYDRATE			C18H26O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.O	QJNCGXGNKJUDEM-CMZLOHJFSA-N	Yes	NA	290.188	0
49800048	ZK-98296			C29H35NO2	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	VKHAHZOOUSRJNA-NVVJBRLPSA-N	No	3.8	429.267	0
49867938	cyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-VPYFBNRVSA-N	No	7.5	1201.841	0
49867943	Sitagliptin phosphate			C16H18F6N5O5P	[HH].C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.OOP(=O)=O	SHWZYHNHAUKDOV-KLQYNRQASA-N	Yes	NA	505.095	0
49831000	Staurosporine, 98%			C28H26N4O3	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	HKSZLNNOFSGOKW-ZYSRIHRCSA-N	No	3.2	466.2	0
49799994	Esomeprazole magnesium			C17H18MgN3O3S+	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]	VDGDWWUKRIBTIH-UHFFFAOYSA-N	Yes	NA	368.092	1
49769200	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-RUYKMDFCSA-N	No	2.5	384.178	0
49800050	FOSINOPRIL SODIUM			C30H45NNaO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3.[Na+]	TVTJZMHAIQQZTL-LVCDZQEYSA-M	Yes	NA	585.283	0
49867935	Nystatin (Fungicidin)			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-QVAIYGMRSA-N	No	-0.2	925.503	0
49865963	ecteinascidin 743			C39H43N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	PKVRCIRHQMSYJX-PYDRXBSSSA-N	No	3.4	761.262	0
49846084	Deshydroxyethoxy Ticagrelor			C21H24F2N6O3S	CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC(=C(C=C4)F)F)N=NN2C5CC(C(C5O)O)O	XYLIQTKEYHWYGG-XUNGLMTJSA-N	No	2.2	478.16	0
49800019	Streptomycin sulfate			C21H41N7O16S	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O	CFCMMYICHMLDCC-QXQFOYBSSA-N	Yes	NA	679.233	0
49852292	decasodium salt			C31H45N3Na10O49S8+2	COC1C(C(C(C(O1)COS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	XEKSTYNIJLDDAZ-JASSWCPGSA-F	Yes	NA	1728.786	2
49767348	Debio-025			C63H113N11O12	CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C	OLROWHGDTNFZBH-UYMUDAQCSA-N	No	7.9	1215.857	0
49868075	SPARTEINE SULFATE			C15H28N2O4S	C1CCN2CC3CC(C2C1)CN4C3CCCC4.OS(=O)(=O)O	FCEHFCFHANDXMB-FFIJQSHZSA-N	Yes	NA	332.177	0
49779392	CI-920			C19H26NaO9P	CC(C=CC1CC=CC(=O)O1)(C(CC(C=CC=CC=CCO)O)OP(=O)(O)[O-])O.[Na+]	XBUIKNRVGYFSHL-GJVIPFEPSA-M	Yes	NA	452.121	0
49835640	N-Propylnoroxymorphone			C19H23NO4	CCCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	GJGXERIYLTUUMY-GRGSLBFTSA-N	No	2.1	329.163	0
49852363	Disipal			C18H24ClNO	CC1=CC=CC=C1C(C2=CC=CC=C2)OCC[NH+](C)C.[Cl-]	UQZKYYIKWZOKKD-UHFFFAOYSA-N	Yes	NA	305.155	0
49798103	Hydroxysafflor Yellow A			C27H32O16	C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O	IAVUBSCVWHLRGE-HMGSBZAVSA-N	No	-3.5	612.169	0
49831043	MLN4924			C21H25N5O4S	C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4C5CC(C(C5)O)COS(=O)(=O)N	MPUQHZXIXSTTDU-UHFFFAOYSA-N	No	1.7	443.163	0
49800073	Saxagliptin hydrochloride	D10262		C18H26ClN3O2	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N.Cl	TUAZNHHHYVBVBR-NHKADLRUSA-N	Yes	NA	351.171	0
49797715	CHEMBL1096400			C11H23N7O9P2	CNC1=NC=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)(O)O.N.N	GAQWEBYIOMWWHZ-ZJWYQBPBSA-N	Yes	NA	459.103	0
49786999	calyculin A	C05370		C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-LAKOURGTSA-N	No	1.8	1008.544	0
49775708	Silicristin			C25H22O10	COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O	BMLIIPOXVWESJG-VXXPWOFQSA-N	No	2.1	482.121	0
49867944	Disufenton sodium			C11H13NNa2O7S2	CC(C)(C)[N+](=CC1=C(C=C(C=C1)S(=O)(=O)[O-])S(=O)(=O)[O-])[O-].[Na+].[Na+]	XLZOVRYBVCMCGL-BPNVQINPSA-L	Yes	NA	380.993	0
49867940	ISODONOL			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-CAYOSMHYSA-N	No	0.1	364.189	0
49867862	Dinophysistoxin-2			C44H68O13	CC1CCCOC12CCCC(O2)C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	BRFKTXCAUCYQBT-AKHROESGSA-N	No	3.4	804.466	0
49800000	Meclizine hydrochloride			C25H30Cl2N2O	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.O.Cl	BAAVORPTHSKWGJ-UHFFFAOYSA-N	Yes	NA	444.174	0
49852318	Nicotianamine			C12H21N3O6	C1C[NH+](C1C(=O)[O-])CCC(C(=O)[O-])[NH2+]CCC(C(=O)[O-])[NH3+]	KRGPXXHMOXVMMM-CIUDSAMLSA-N	No	-6.3	303.143	0
49867704	2S,4R-4-Methylglutamate			C6H10NO4-	CC(CC(C(=O)[O-])N)C(=O)O	KRKRAOXTGDJWNI-DMTCNVIQSA-M	No	-2.3	160.061	-1
49863419	Ceftolozane sulfate			C23H32N12O12S3	CC(C)(C(=O)[O-])ON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)O.OS(=O)(=O)O	UJDQGRLTPBVSFN-TVNHLQOTSA-N	Yes	NA	764.142	0
49787003	5-L-Glutamyl-Se-methylselenocysteine	C05695		C9H16N2O5Se	C[Se]CC(C(=O)O)NC(=O)CCC(C(=O)O)N	IEFQLTYCECVOLL-ZBHICJROSA-N	No	NA	312.022	0
49868025	Copper acetylacetonate			C10H16CuO4	CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cu]	ZKXWKVVCCTZOLD-UHFFFAOYSA-N	Yes	NA	263.034	0
49852359	DOSPA trifluoroacetate			C56H111F3N6O5	CCCCCCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCCC=CCCCCCCCC.C(=O)(C(F)(F)F)[O-]	XULFJDKZVHTRLG-JDVCJPALSA-N	Yes	NA	1004.857	0
49864133	Physalin F			C28H30O10	CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	VSLWNSSUMFSGFF-DKOLRWHASA-N	No	0.1	526.184	0
49866635	ANTHRAMYCIN			C16H17N3O4	CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)O)C=CC(=O)N)O	VGQOVCHZGQWAOI-HYUHUPJXSA-N	No	0	315.122	0
49867930	RO4929097			C22H20F5N3O3	CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3NC1=O	OJPLJFIFUQPSJR-INIZCTEOSA-N	No	4.6	469.142	0
49863459	SCY-635			C66H120N12O13S	CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)SCCN(C)C)C	AQHMBDAHQGYLIU-NODUDQBCSA-N	No	7	1320.882	0
49830988	Apilimod			C23H26N6O2	CC1=CC=CC(=C1)C=NNC2=NC(=NC(=C2)N3CCOCC3)OCCC4=CC=CC=N4	HSKAZIJJKRAJAV-UHFFFAOYSA-N	No	3.8	418.212	0
49787007	(-)-Slaframine	C06185		C10H18N2O2	CC(=O)OC1CCN2C1CCC(C2)N	YYIUHLPAZILPSG-SMILAEQMSA-N	No	0	198.137	0
49866404	13-Hpod			C18H32O4	CCCCCC(C=CC=CCCCCCCCC(=O)O)OO	JDSRHVWSAMTSSN-WHLLTAFYSA-N	No	5.4	312.23	0
49769085	BTZ043 Racemate			C17H16F3N3O5S	CC1COC2(O1)CCN(CC2)C3=NC(=O)C4=CC(=CC(=C4S3)[N+](=O)[O-])C(F)(F)F	GTUIRORNXIOHQR-UHFFFAOYSA-N	No	2.9	431.076	0
49866644	Aspartate semialdehyde			C4H7NO3	C(C=O)C(C(=O)O)N	HOSWPDPVFBCLSY-GSVOUGTGSA-N	No	-3.9	117.043	0
49799758	Trioxacarcin A			C42H52O20	CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C5C(=C(C=C4C(=C23)OC)C)C6C7C(O5)(C8(CO8)C(O6)(O7)C(OC)OC)OC9CC(C(C(O9)C)(C(=O)C)O)O)O)O)(C)O)OC(=O)C	VVCYZYSLUSSELI-NVJOEFDOSA-N	No	0.3	876.305	0
49759985	7-O-BETA-D-GLUCOPYRANOSYL-ALPHA-HOMONOJIRIMYCIN			C13H25NO10	C(C1C(C(C(C(N1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	VCIPQQCYKMORDY-HQUAGHCGSA-N	No	-4.6	355.148	0
49765871	JNJ-42153605			C22H23F3N4	C1CC1CC2=NN=C3N2C=CC(=C3C(F)(F)F)N4CCC(CC4)C5=CC=CC=C5	BQAVZGJJQFJSMW-UHFFFAOYSA-N	No	5.8	400.187	0
49789060	Gonyautoxin II			C10H17N7O8S	C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O	ARSXTTJGWGCRRR-ORQQJGPTSA-N	No	-6	395.086	0
49867927	957116-20-0			C31H30ClF2N5O3	C1CCC2(C1)C(=O)N(C(CN2)C3=CC(=CC(=C3)F)F)CC(=O)NC4=CC5=C(CC6(C5)C7=C(NC6=O)N=CC=C7)C=C4.Cl	VWKNXYACOMQRBX-KZCKSIIFSA-N	Yes	NA	593.201	0
49867937	940929-33-9			C31H34Cl2N2O3	CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=C(C(=O)C3=C(O2)C=C(C=C3)Cl)CC4=CC=CC=C4)C(C)C.Cl	MLMZVWABFOLFGV-LNLSOMNWSA-N	Yes	NA	552.195	0
50994498	CHEMBL1645202			C21H24FNO	C1CN(CCC12C3=CC=CC=C3C(O2)CCF)CC4=CC=CC=C4	LDFPQKADFLEDQV-UHFFFAOYSA-N	No	3.8	325.184	0
50909804	trimeric Lewis x			C60H101N3O43	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)O)OC9C(C(C(C(O9)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O	FTQQMBZUSVBAEW-MUVYSQPSSA-N	No	-15.5	1551.581	0
50908719	NA			C22H15NO3	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3	QDVKQZZJBYXFHG-UHFFFAOYSA-N	No	5.1	341.105	0
50909845	dimeric Le(x)			C40H68N2O29	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O	BJLQREXDIICPSS-FFTXTBMESA-N	No	-10.7	1040.391	0
50990021	27-hydroxycholesterol			C27H46O2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO	FYHRJWMENCALJY-LSBVAVIBSA-N	No	7.1	402.35	0
50914802	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-SGAFACQOSA-N	No	4	718.153	0
50986201	Aclacinomycin A			C42H54NO15+	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)[NH+](C)C)O	USZYSDMBJDPRIF-SVEJIMAYSA-O	No	3.8	812.349	1
50989071	Norbuprenorphine			C25H35NO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O	YOYLLRBMGQRFTN-VDZRUTRESA-N	No	3.8	413.257	0
50986970	Cefmenoxime hydrochloride			C32H35ClN18O10S6	[H+].CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.[Cl-]	MPTNDTIREFCQLK-HRAACVKBSA-N	Yes	NA	1058.08	0
50987398	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-JGIZSQONSA-N	No	-1.2	804.378	0
50986088	3',5'-diiodo-L-thyronine			C15H13I2NO4	C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])OC2=CC(=C(C(=C2)I)O)I	LROTZSUGDZPWDN-ZDUSSCGKSA-N	No	1.7	524.893	0
50878566	S-Ruxolitinib			C17H18N6	C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3	HFNKQEVNSGCOJV-HNNXBMFYSA-N	No	2.1	306.159	0
50990062	4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol		HMDB0011605	C28H48O	CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)O	LMYZQUNLYGJIHI-DOQVYVCQSA-N	No	8.7	400.371	0
50909795	FERRICHROME			C27H48FeN9O12+3	CC(=[OH+])N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=[OH+])C)O)CCCN(C(=[OH+])C)O)O.[Fe]	KYRMRQYBUNCADV-OCIDDWSYSA-Q	Yes	NA	746.277	3
50989139	Duxil			C47H53F2N9O3	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C	LWKZCNVWFBSPKH-CKZWWOGASA-N	Yes	NA	829.424	0
50989338	Bam-22P			C130H184N38O31S2	CC(C)C(C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(CC8=CC=CC=C8)NC(=O)CNC(=O)CNC(=O)C(CC9=CC=C(C=C9)O)N	QYDAFJUKVGVEKO-VLUIDRBWSA-N	No	-7	2838.346	0
50909854	(2E)-N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide			C30H31ClN6O2	CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NCC=CCN(C)C	ZNHPZUKZSNBOSQ-BQYQJAHWSA-N	No	5.7	542.22	0
50987331	chapso			C32H58N2O8S	CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	GUQQBLRVXOUDTN-QUKJIZQCSA-N	No	1.9	630.391	0
50987408	Tomatidine			C27H45NO2	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1	XYNPYHXGMWJBLV-IAQRSOHTSA-N	No	6.2	415.345	0
50878591	19603-97-5			C17H17Cl3FN3O	C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCN.Cl.Cl	FTZBBUVEKUGILP-UHFFFAOYSA-N	Yes	NA	403.042	0
50913339	CHEMBL2316217			C31H45F2N5O5	CCOC1CC2CN(C(CN2C1)C(=O)NC3CCOC4=CC=CC=C34)C(=O)C(C5CCC(CC5)(F)F)NC(=O)C(C)NC	WQLHYSFOEZZZDD-QAPMSZJWSA-N	No	2.5	605.339	0
50990746	Reichstein's substance E			C21H32O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O	AWWCEQOCFFQUKS-YYQSUQIGSA-N	No	0.8	364.225	0
50990717	Locoid			C25H36O6	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	BMCQMVFGOVHVNG-NHGMPROISA-N	No	3.2	432.251	0
50918905	Ponicidin			C20H26O6	CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C	WHRDRHNMTIXZNY-GFGOZNKDSA-N	No	0.6	362.173	0
50943747	Bendamustine (m3)			C16H21Cl2N3O3	CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1C(CCC(=O)O)O	GPYWLSZJZNELNN-UHFFFAOYSA-N	No	1.8	373.096	0
50998512	2,3-dihydro-1,4-benzodioxine-6,7-diamine dihydrochloride			C8H12Cl2N2O2	C1COC2=C(O1)C=C(C(=C2)N)N.Cl.Cl	XXHGNNYLGJCVEG-UHFFFAOYSA-N	Yes	NA	238.028	0
50990081	4,4-dimethyl-5a-cholesta-8,24-dien-3-b-ol		HMDB0001286	C29H48O	CC(CCC=C(C)C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C	CHGIKSSZNBCNDW-GKBRUXRCSA-N	No	8.4	412.371	0
50989339	AC1Q4HAG			C62H97N21O16S	CC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	LNSYPNFYYCUMEW-RSFGADSYSA-N	No	-6.4	1423.714	0
50898453	CHEMBL1269238			C40H75NaO12S	CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CS(=O)(=O)[O-])O)O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+]	XHSVQGHKXMPHMC-WTPKYEJXSA-M	Yes	NA	802.488	0
50990953	1276617-62-9			C15H11FN4O2S	CC1=CSC(=N1)NC(=O)C2=CC(=CC(=C2)F)OC3=CN=CN=C3	AXVLPJHYYFHCHK-UHFFFAOYSA-N	No	2.4	330.059	0
50909627	80095-44-9			C14H17KN2O11S	CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])COS(=O)(=O)[O-])O)O.[K+]	OWFVRPVXAZQCAE-UHFFFAOYSA-M	Yes	NA	460.019	0
50925077	Norhydrocodone		HMDB0061070	C17H19NO3	COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(=O)CC5)C=C1	JGORUXKMRLIJSV-ZWUPXRALSA-N	No	1.7	285.136	0
50939479	CHEMBL2431248			C33H33F2N5O3	CC1(CN(C2(CCCC2)C(=O)N1CC(=O)NC3=CC4=C(CC5(C4)C6=C(NC5=O)N=CC=C6)C=C3)C)C7=CC(=CC(=C7)F)F	WYWHBLFVASSGIJ-AJQTZOPKSA-N	No	3.4	585.255	0
51380892	SCHEMBL3866			C23H16O11	C1=CC2=C(C(=C1)OCC(COC3=CC4=C(C=C3)OC(=CC4=O)C(=O)O)O)C(=O)C=C(O2)C(=O)O	FSINDHDHRQZTPH-LLVKDONJSA-N	No	1.9	468.069	0
51371330	(S)-prasugrel			C20H20FNO3S	CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4	DTGLZDAWLRGWQN-IBGZPJMESA-N	No	3.6	373.115	0
51380900	SCHEMBL80730			C14H18N2O3	CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C	NZXKDOXHBHYTKP-QMTHXVAHSA-N	No	2.3	262.132	0
51348735	CHEBI:94446			C35H52O4	CC(C)C(=O)C12C(=O)C(C(=O)C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C	GQRREYKSPJMLAW-KZFONMTISA-N	No	10	536.387	0
51003473	NA			C14H10N2O5S	C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)S(=O)(=O)NO	JJAWQAYNRKIOBR-UHFFFAOYSA-N	No	0.9	318.031	0
51375276	AJ-23675			C23H20N2O3S	C1=CC=C(C=C1)N2C(=C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4)O	AUMHDRMJJNZTPB-LJAQVGFWSA-N	No	4	404.119	0
51381126	ZINC1648350			C9H10O3	C1CCC2C(C1)C(=O)C(=O)C2=O	GILHIACZZKMTLU-UHFFFAOYSA-N	No	0.8	166.063	0
51051074	ILK-IN-1			C30H30F3N5O	CNC(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)N5CCNCC5	GHBUPSVATJKTRR-UHFFFAOYSA-N	No	5.1	533.24	0
51346141	Albiflorin			C23H28O11	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	QQUHMASGPODSIW-WRBSMJEFSA-N	No	-1	480.163	0
51071988	gsk369796 dihydrochloride			C20H24Cl3N3O	CC(C)(C)NCC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.Cl.Cl	UDVALKJFXQVZSI-UHFFFAOYSA-N	Yes	NA	427.098	0
51341966	207399-12-0			C6H10FeO8	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O.[Fe]	KTOMARYOAQYGRU-UHFFFAOYSA-N	Yes	NA	265.973	0
51051642	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-KHDBCEGQSA-N	Yes	NA	861.378	0
51026956	anisodamine			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-AQIKHJSRSA-N	No	0.9	305.163	0
51051761	Scopolamine hydrobromide			C17H22BrNO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br	WTGQALLALWYDJH-BKODDQECSA-N	Yes	NA	383.073	0
51346127	gamma-Oryzanol			C40H58O4	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C	FODTZLFLDFKIQH-XUNXSEOASA-N	No	12.1	602.434	0
51404801	75715-89-8			C23H37NO5S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N	OTZRAYGBFWZKMX-RIOIFWOQSA-N	No	2.1	439.239	0
51371336	Doramectin			C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-CYHFSSRLSA-N	No	4.5	898.508	0
51397006	UNII-AHG2128QW6			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-GBSCXWAGSA-N	No	2.8	360.23	0
51066536	CEFTIZOXIME SODIUM			C13H12N5NaO5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	ADLFUPFRVXCDMO-GIXFXUBFSA-M	Yes	NA	405.018	0
51051628	calcipotriene			C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-HCHVWAPNSA-N	No	4.3	412.298	0
51340230	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-QPJYYJTNSA-N	No	-1	480.163	0
51051602	BUTIROSIN DISULFATE			C21H45N5O20S2	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N.OS(=O)(=O)O.OS(=O)(=O)O	JBEJXNWZBGTDKN-ZTBQNREWSA-N	Yes	NA	751.21	0
51063134	9004-67-5		HMDB0029925	C20H38O11	COCC1C(C(C(C(O1)OC2C(OC(C(C2OC)OC)OC)COC)OC)OC)OC	YLGXILFCIXHCMC-JHGZEJCSSA-N	No	-1	454.241	0
51371128	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-GCGZZSRJSA-N	No	3.1	298.178	0
51371222	AUROTHIOGLUCOSE			C6H11AuO5S	C(C1C(C(C(C(O1)[S-])O)O)O)O.[Au+]	XHVAWZZCDCWGBK-VGQMITHQSA-M	Yes	NA	391.999	0
51052075	104632-27-1			C10H19Cl2N3S	CCCNC1CCC2=C(C1)SC(=N2)N.Cl.Cl	QMNWXHSYPXQFSK-XCUBXKJBSA-N	Yes	NA	283.068	0
51340233	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-PHADECBQSA-N	No	-0.4	540.184	0
51066531	Geniposide			C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-ZYTZASFUSA-N	No	-2.3	388.137	0
51064166	Clindamycin phosphate			C18H34ClN2O8PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	UFUVLHLTWXBHGZ-GHGYQPCPSA-N	No	-1.2	504.146	0
51432180	Gentamicin C1			C21H48N5O7+5	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])[NH2+]C	CEAZRRDELHUEMR-CAMVTXANSA-S	No	-4.1	482.355	5
51371306	ETHANOLAMINE OLEATE			C20H41NO3	CCCCCCCCC=CCCCCCCCC(=O)[O-].C(CO)[NH3+]	KGWDUNBJIMUFAP-KVVVOXFISA-N	Yes	NA	343.309	0
51340299	Folimycin			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-YDXGOLKCSA-N	No	6	865.519	0
51051629	Polaprezinc			C9H13N4O3Zn-	C1=C(NC=N1)CC(C(=O)O)[N-]C(=O)CCN.[Zn]	GFWBKUDRXMQSFD-FJXQXJEOSA-M	Yes	NA	289.028	-1
51397480	threohydrobupropion			C13H21ClNO+	CC(C(C1=CC(=CC=C1)Cl)O)[NH2+]C(C)(C)C	NDPTTXIBLSWNSF-SKDRFNHKSA-O	No	2.7	242.131	1
51346123	Agnuside			C22H26O11	C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O	GLACGTLACKLUJX-FRAFBTIOSA-N	No	-1.1	466.148	0
51066575	Trimebutine maleate			C26H33NO9	CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C.C(=CC(=O)O)C(=O)O	FSRLGULMGJGKGI-WLHGVMLRSA-N	Yes	NA	503.216	0
51136353	Isolicarin A			C20H22O4	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC	ITDOFWOJEDZPCF-SZJIHULOSA-N	No	4.4	326.152	0
51435894	cefditoren pivoxil			C25H28N6O7S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	AFZFFLVORLEPPO-MNYCFRCYSA-N	No	4.7	620.118	0
51049968	Rimegepant	D10662		C28H28F2N6O3	C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6	KRNAOFGYEFKHPB-ANJVHQHFSA-N	No	2.3	534.219	0
51455907	Pristimerin			C30H40O4	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O	JFACETXYABVHFD-NLFRDLPRSA-N	No	6.3	464.293	0
51049992	LAD0ZG7FFO			C33H33NO3	CC#CC(CC(=O)O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)CN3CCC4(CC3)C=CC5=CC=CC=C45	FHRWHNJJQGSCQC-LJAQVGFWSA-N	No	4.1	491.246	0
51435895	cefditoren pivoxil			C25H28N6O7S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	AFZFFLVORLEPPO-SJESJDBISA-N	No	4.7	620.118	0
51340210	Aloin A			C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-NWELXJGYSA-N	No	-0.1	418.126	0
51351745	heme a			C49H54FeN4O6-4	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe]	AGFDAVHVTSYCNW-DAPHBAMLSA-J	Yes	NA	850.339	-4
51340750	Roquefortine C			C22H23N5O2	CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25	SPWSUFUPTSJWNG-ZHMQPAGSSA-N	No	3	389.185	0
51340219	Eriocitrin			C27H32O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	OMQADRGFMLGFJF-XMOPVOFBSA-N	No	-1.4	596.174	0
51042438	Uprosertib	D10674		C18H16Cl2F2N4O2	CN1C(=C(C=N1)Cl)C2=C(OC(=C2)C(=O)NC(CC3=CC(=C(C=C3)F)F)CN)Cl	AXTAPYRUEKNRBA-JTQLQIEISA-N	No	3.4	428.062	0
51051619	1,3'-Diethyl-4,2'-quinolylthiacyanine iodide			C21H21IN2S	CCN1C2=CC=CC=C2SC1=CC3=CC=[N+](C4=CC=CC=C34)CC.[I-]	OVIKCIXFYVKSDD-UHFFFAOYSA-M	Yes	NA	460.047	0
51896642	ZINC78272711			C26H31N3S+2	CN1C2=CC=CC=C2SC1=CC=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C	BBSUOMZZTCYACA-UHFFFAOYSA-N	No	5.8	417.224	2
51537051	LDN 57444			C17H11Cl3N2O3	CC(=O)ON=C1C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=CC(=C3)Cl)Cl	OPQRFPHLZZPCCH-LTGZKZEYSA-N	No	4.6	395.984	0
51546403	Altrenogest			C21H26O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O	VWAUPFMBXBWEQY-CGXNFDGLSA-N	No	2.8	310.193	0
52330067	NA			C12H21N5O2S2	CN=C(C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C	XPZQPVYGEOEOKS-UHFFFAOYSA-N	No	0.8	331.114	0
52319945	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-KLSISPSLSA-N	No	4	718.153	0
52193891	13,14-Dihydrodinoprost			C20H36O5	CCCCCC(CCC1C(CC(C1CC=CCCCC(=O)O)O)O)O	LLQBSJQTCKVWTD-NNYWENSSSA-N	No	3.2	356.256	0
52319937	3-Formyl Rifamycin			C38H47NO13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=O)O)O)C	BBNQHOMJRFAQBN-SSJZMWBASA-N	No	4.9	725.305	0
52190627	Agenap			C10H18O2	CCC1CCC(C1)CCC(=O)O	WVRFSLWCFASCIS-BDAKNGLRSA-N	No	3.1	170.131	0
52921589	Nepsilon-Hcy-tetraLys			C28H57N9O6S	C(CCN)CC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCNC(=O)C(CCS)N)N	FJZRNMUKCBPWIN-VUBDRERZSA-N	No	-4.7	647.415	0
52949708	SCHEMBL1362539			C14H16ClN3O4S2	C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl	BOCUKUHCLICSIY-XULOGPSESA-N	No	2	389.027	0
52921586	Nepsilon-Ac-Nalpha-Hcy-Lys			C12H23N3O4S	CC(=O)NCCCCC(C(=O)O)NC(=O)C(CCS)N	RYCQZSZGQMTRND-UWVGGRQHSA-N	No	-3.5	305.141	0
52921588	Val-(Nepsilon-Hcy-Lys)			C15H30N4O4S	CC(C)C(C(=O)NC(CCCCNC(=O)C(CCS)N)C(=O)O)N	LJOBRMVNGZXURE-SRVKXCTJSA-N	No	-2.5	362.199	0
52921655	Galalpha(1-3)Galalpha(1-4)GlcNAc			C20H35NO16	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O	NNISLDGFPWIBDF-UQNLLGRDSA-N	No	-6.3	545.196	0
52948815	CHEMBL1256379			C13H10O5	C1=CC(=CC(=C1)O)C(=O)C2=CC(=C(C(=C2)O)O)O	BGRHXPHEMQYXJP-UHFFFAOYSA-N	No	1.8	246.053	0
52922204	PC(13:0/22:4(7Z,10Z,13Z,16Z))			C43H78NO8P	CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	OROZWUJCDDCYAU-IPUAOQJZSA-N	No	12.1	767.547	0
52921587	Nepsilon-Hcy-LysLeu			C16H32N4O4S	CC(C)CC(C(=O)O)NC(=O)C(CCCCNC(=O)C(CCS)N)N	DERCUCLGUUXYQF-AVGNSLFASA-N	No	-2.7	376.214	0
52925079	PE(P-18:0/18:2(9Z,12Z))		HMDB0011376	C41H78NO7P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	XVXISDREVDGQPX-PISDLAQISA-N	No	11.4	727.552	0
52931492	SCHEMBL230974			C29H44O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	LPMXVESGRSUGHW-PCZRPPSHSA-N	No	-1.7	584.283	0
52931112	Cer(d16:1/17:0)			C33H65NO3	CCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCC)O	QBFXCLDNTKBAPQ-STSAHMJASA-N	No	12.3	523.496	0
52943938	AC-265347			C17H17NOS	CC1=CC(=C(C=C1)C(C)(C2=NC3=CC=CC=C3S2)O)C	IGSZVEPQZANNAB-UHFFFAOYSA-N	No	4.1	283.103	0
52922851	PC(18:3(9Z,12Z,15Z)/19:0)			C45H84NO8P	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	OOYQEEUUQRMQKL-JUUDQZDJSA-N	No	13.9	797.593	0
52950201	CHEMBL1270332			C21H25IN4O2S	CS(=O)(=O)NC1=CC2=C(C=C1)N=C(N2)CN3CCC(CC3)CC4=CC=C(C=C4)I	ZJNLXQGQBWLKIU-UHFFFAOYSA-N	No	3.7	524.074	0
52921890	18S-Resolvin E1			C20H30O5	CCC(C=CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)O	AOPOCGPBAIARAV-JJVMZPRHSA-N	No	2.4	350.209	0
52925089	PE(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z))		HMDB0011387	C43H76NO7P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	KCNBSSYOJRUKOM-JALPNNRCSA-N	No	10.4	749.536	0
52931495	SCHEMBL4945502			C36H52O13	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O	NXJOCELNFPGKIV-RJFIWVDJSA-N	No	0.3	692.341	0
52931221	SM(d18:2/25:0)			C48H95N2O6P	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCC=CCCC)O	PBROMOQAZGFDHQ-GPQOMLTASA-N	No	16.2	826.693	0
52931207	SM(d17:1/24:1)			C46H91N2O6P	CCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	POQOEIGODOXWFL-HIMVLHDZSA-N	No	15.1	798.661	0
52922735	PC(18:2(9Z,12Z)/19:0)			C45H86NO8P	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	MCZUABDVGPPWPM-HJTCUGKVSA-N	No	14.5	799.609	0
52931225	SM(d19:0/24:1)			C48H97N2O6P	CCCCCCCCCCCCCCCCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O	LXMARZYBSFYVSY-KUQVZNNZSA-N	No	16.7	828.708	0
52921668	Gal-alpha1,4-GlcNAc			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O	KFEUJDWYNGMDBV-RQUKUCDMSA-N	No	-4.7	383.143	0
52931193	SM(d18:1/21:0)			C44H89N2O6P	CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O	YXSZOBWVQJIWNE-QVDCKBILSA-N	No	15	772.646	0
52921590	Nepsilon-Hcy-LysAla			C13H26N4O4S	CC(C(=O)O)NC(=O)C(CCCCNC(=O)C(CCS)N)N	QAVAJALPZPZBJL-GUBZILKMSA-N	No	-3.5	334.167	0
52921585	Nepsilon-Hcy-Nalpha-Ac-Lys			C12H23N3O4S	CC(=O)NC(CCCCNC(=O)C(CCS)N)C(=O)O	HLFVWKWTRPXEQK-UWVGGRQHSA-N	No	-3	305.141	0
52914971	LY-2940094			C22H23ClF2N4O2S	CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO	NKQHBJNRBKHUQR-UHFFFAOYSA-N	No	3.1	480.12	0
52922645	PC(18:0/15:0)		HMDB0008033	C41H82NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC	FHENRYRLCPXONH-LDLOPFEMSA-N	No	14	747.578	0
52921575	CHEBI:62092			C32H55NO26	CC(=O)NC1C(C(C(OC1OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)O)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O	BPOHOIOXNANONG-NIOSIUQOSA-N	No	-10.6	869.301	0
52921583	NeuAc(alpha2-8)NeuAc(alpha2-3)Galbeta1			C28H46N2O22	CC(=O)NC1C(CC(OC1C(C(CO)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)OC3C(C(OC(C3O)O)CO)O)O	FMIALDTXQFBRKH-YVPNKAGPSA-N	No	-7.5	762.254	0
52931253	GlcCer(d18:1/23:0)			C47H91NO8	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O	SJGWLQDELUWRDA-MUYAOIFFSA-N	No	15.1	797.674	0
52922679	PC(18:1(9Z)/17:0)			C43H84NO8P	CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	MFHIZGSSDZJFKD-IYEJTHTFSA-N	No	14.1	773.593	0
52945042	2646-71-1			C21H26N7Na4O17P3	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)([O-])[O-])O)O)O.[Na+].[Na+].[Na+].[Na+]	WYWWVJHQDVCHKF-ITGWJZMWSA-J	Yes	NA	833.019	0
52931434	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-PWCHPZKCSA-N	No	-3.9	1228.572	0
52947685	Hyoscine hydrobromide			C17H22BrNO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br	WTGQALLALWYDJH-QOTVKIEFSA-N	Yes	NA	383.073	0
52987653	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-JJMMJHMNSA-N	No	5.7	414.313	0
52942300	Nicotinic acid adenine dinucleotide phosphate			C21H27N6O18P3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)[O-]	QOTXBMGJKFVZRD-CYMISQMKSA-N	No	-5.7	744.059	0
52994241	Isomaltulose monohydrate			C12H24O12	C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O.O	XZKUCJJNNDINKX-HGLHLWFZSA-N	Yes	NA	360.127	0
52988159	2-(Piperazin-1-yl)quinoline hydrochloride			C13H16ClN3	C1CN(CCN1)C2=NC3=CC=CC=C3C=C2.Cl	BWKBOZBYECIGSP-UHFFFAOYSA-N	Yes	NA	249.103	0
52942411	Noscapine hydrochloride			C22H24ClNO7	CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.Cl	MFLVZFXCSKVCSH-CJRXIRLBSA-N	Yes	NA	449.124	0
52931242	Glucosyl sphingosine			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-AKPDOBRCSA-N	No	3.7	461.335	0
52940199	Naritheracin			C12H13N5O4	C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C#N	XOKJUSAYZUAMGJ-PPSWKLDYSA-N	No	-1.6	291.097	0
52921899	hepoxilin A3			C20H32O4	CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O	SGTUOBURCVMACZ-UIKNIFMXSA-N	No	4.1	336.23	0
52919121	DFP-11207			C32H26ClFN4O12	CCC(=O)OC1=CC(=CC(=N1)OC(=O)CC)C(=O)OC2=CC(=NC=C2Cl)OC(=O)C3=CC=CC(=C3)C(=O)N4C(=O)C(=CN(C4=O)COCC)F	WUQYJRNEHOAADL-UHFFFAOYSA-N	No	4.2	712.122	0
52918380	Ceftolozane sulfate	D10098		C23H32N12O12S3	CC(C)(C(=O)O)ON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)O.OS(=O)(=O)[O-]	UJDQGRLTPBVSFN-TVNHLQOTSA-N	Yes	NA	764.142	0
52912190	Asiaticoside			C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-JVGKFWCXSA-N	No	0.1	958.514	0
52940190	NA			C30H50O4	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)CO)O)C)C	CDDWAYFUFNQLRZ-HAVOGERZSA-N	No	5.8	474.371	0
52948012	Apidaecin Ia			C95H150N32O23	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(CC5=CN=CN5)C(=O)N6CCCC6C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(C(C)C)NC(=O)C8CCCN8C(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN	DOHIZXBJKLFYHI-BVJPZTDTSA-N	No	-7.9	2108.159	0
52987646	Poly(hexamethylenebiguanide) hydrochloride			C18H41ClN10	CC(=NCCCCCCN=C(N)NC(=NCCCCCCNC(=NC)N)N)N.Cl	UBMKQBUDACGHSR-UHFFFAOYSA-N	Yes	NA	432.32	0
52942439	Xamoterol hemifumarate			C16H26ClN3O5	C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.Cl	ZLLZLWSSDRBWMN-UHFFFAOYSA-N	Yes	NA	375.156	0
52931497	Proscillaridin A			C30H42O8	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	MYEJFUXQJGHEQK-VHQBXUGUSA-N	No	1.9	530.288	0
52924038	PC(0:0/20:4(5Z,8Z,11Z,14Z))			C28H50NO7P	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C	IGJKYDBBINVMLH-JXRLJXCWSA-N	No	4.7	543.332	0
52914048	ITF2357			C24H30ClN3O5	CC[NH+](CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO.O.[Cl-]	FKGKZBBDJSKCIS-UHFFFAOYSA-N	Yes	NA	475.187	0
52940227	Penicillium roqueforti toxin			C17H20O6	CC1C(C2C(O2)C3=CC(=O)C4(CC13C)C(O4)(C)C=O)OC(=O)C	GSPFUBNBRPVALJ-UAAVFWQKSA-N	No	0.2	320.126	0
52987596	5807-81-8			C18H22ClN	C1CCNC(C1)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl	NTADPDIPKMRRQV-UHFFFAOYSA-N	Yes	NA	287.144	0
52946028	CHEMBL1256840			C22H43F3LiO6P	[Li+].CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)([O-])OC	GDLMLQJISATCEL-ZMBIFBSDSA-M	Yes	NA	498.291	0
52921898	hepoxilin B3			C20H32O4	CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O	DWNBPRRXEVJMPO-ZWHGVJDHSA-N	No	4.3	336.23	0
52940094	salicortin			C20H24O10	C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O	CZDNLUMNELLDDD-UMMHHTIASA-N	No	-0.6	424.137	0
52945039	IMMUCILLIN A			C11H15N5O3	C1=C(C2=C(N1)C(=NC=N2)N)C3C(C(C(N3)CO)O)O	AMFDITJFBUXZQN-YNFHYIOASA-N	No	-2.1	265.117	0
53394018	478931-82-7			C18H30O4	CCCCCC1C(O1)C=CC(=O)CCCCCCCC(=O)O	RCMABBHQYMBYKV-UHFFFAOYSA-N	No	4	310.214	0
53469059	GSK2656157			C23H21FN6O	CC1=NC(=CC=C1)CC(=O)N2CCC3=C2C=CC(=C3F)C4=CN(C5=C4C(=NC=N5)N)C	PRWSIEBRGXYXAJ-UHFFFAOYSA-N	No	2.3	416.176	0
53481667	Acylcarnitine C8:1			C15H27NO4	CCCCCC=CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C	YMIVWYONPRZBEJ-LXKVQUBZSA-N	No	3.7	285.194	0
53394468	14,15-EE-(5Z)-E			C20H36O3	CCCCCC1C(O1)CCCCCCCC=CCCCC(=O)O	KZTLOTWHEAHQAZ-UHFFFAOYSA-N	No	6.3	324.266	0
53394823	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-UHFFFAOYSA-N	No	3.6	868.566	0
53303762	ACT-451840			C47H54N6O3	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)CN(C(CC3=CC=CC=C3)C(=O)N4CCN(CC4)CC5=CC=C(C=C5)C#N)C(=O)C=CC6=CC=C(C=C6)C(C)(C)C	BQZUYCCCNXOADJ-TVNMEPFQSA-N	No	6.9	750.426	0
53485386	N-(2,3,4-Trihydroxybutyl)-L-valine			C9H19NO5	CC(C)C(C(=O)O)NCC(C(CO)O)O	RDRWAVXWDDQLBN-RRQHEKLDSA-N	No	-3.4	221.126	0
53374220	NA			C45H74N4O13S2	CC1=C2C(=C(C(=C1C)OC(=O)C(CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCCS(=O)(=O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	PJONHDSDRYAXAQ-GDVIKPKISA-N	No	4.8	942.469	0
53308705	SCHEMBL3701942			C20H27N3O8	CC(C)C(C(=O)N(C(=O)C(C)N)C(CC(=O)O)(C(=O)O)C(=O)OCC1=CC=CC=C1)N	UTJMUFICOLGNQO-UHFFFAOYSA-N	No	-4.6	437.18	0
53426560	calhex 231			C25H27ClN2O	CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC=C(C=C4)Cl	YTFUQWWKTIWYEY-UHFFFAOYSA-N	No	5.9	406.181	0
53398664	NA			C66H126N2O19P2	CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC(CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OCCCCCCCCCC	BPSMYQFMCXXNPC-UHFFFAOYSA-N	No	15.4	1312.843	0
53396328	SCHEMBL82368			C24H29N3O2	C1CN(CCC1CCCCNC(=O)C=CC2=CN=CC=C2)C(=O)C3=CC=CC=C3	KPBNHDGDUADAGP-UHFFFAOYSA-N	No	3.7	391.226	0
53394576	88127-53-1			C18H33NO4	CCCCCCCCC(=CCCCCCCCC(=O)O)[N+](=O)[O-]	WRADPCFZZWXOTI-UHFFFAOYSA-N	No	6.7	327.241	0
53477830	R-(11E Octadecenoyl) carnitine		HMDB0006351	C25H47NO4	CCCCCCC=CCCCCCCCCCC(=O)OC(CCC(=O)[O-])[N+](C)(C)C	HITOYGLMAFIRNI-YSESTWPTSA-N	No	8.3	425.351	0
53390010	SCHEMBL2520684			C14H28N2O3S2	C(CCC(=O)NC(CCCCN)C(=O)O)CC(CCS)S	UGMAZSAQEJVTHX-KIYNQFGBSA-N	No	-1	336.154	0
53437714	Belinostat(Random Configuration)			C15H14N2O4S	C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO	NCNRHFGMJRPRSK-UHFFFAOYSA-N	No	1.7	318.067	0
53400730	NA			C8H12O4	CCC(=C(CC)C(=O)O)C(=O)O	HAHASQAKYSVXBE-UHFFFAOYSA-N	No	1.2	172.074	0
53471774	86451-45-8			C7H15N3OS2	C(CC(CS)C(=O)S)CN=C(N)N	HNPQJYRZYQRLFN-UHFFFAOYSA-N	No	-0.3	221.066	0
53371736	GTPL9732			C17H17Br3O5	CC(C)OCC1=CC(=C(C(=C1CC2=CC(=C(C(=C2Br)Br)O)O)Br)O)O	ZBDKXZCSKUHAPY-UHFFFAOYSA-N	No	4.9	539.861	0
53471751	76932-83-7			C43H46N8O6	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)N	JFMKMZZAVDKJAH-IYTAJWRISA-N	No	3.4	770.354	0
53487825	SCHEMBL15048704			C26H33NO2	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4C5=CN=CC=C5)C)CC(=O)O	XVUVTBXRRNCXAB-AULAXYJSSA-N	No	5.4	391.251	0
53389628	fructose-lysine			C12H24N2O7	C(CCN)CC(C(=O)OCC(=O)C(C(C(CO)O)O)O)N	KJNHZLMZXSLIQY-SCVMZPAESA-N	No	-3.4	308.158	0
53442591	NA			C21H36FO3P	CCCCCC=CCC=CCC=CCC=CCCCCOP(=O)(OC)F	HNVKMEOEBANRAT-UHFFFAOYSA-N	No	6.9	386.239	0
53262385	CHEBI:62483			C66H111N3O49	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)OCC4C(C(C(C(O4)OC5C(OC(C(C5O)NC(=O)C)OC6C(C(OC(C6O)OC7C(OC(C(C7O)O)O)CO)CO)O)CO)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O)O	DAOMYAMWLFIDMG-WXJVAOFHSA-N	No	-18.7	1729.629	0
53326823	CHEMBL1627752			C28H34N2O3	CCC1=C(C=C2CCC3C(C2=C1)CCC4(C3CC(C4=O)CC(=O)NCC5=CN=CC=C5)C)O	NUVJNTKMOQNMCM-XOEFGLIMSA-N	No	4.1	446.257	0
53443144	oxonicotinamide			C6H4N2O2	C1=CC(=CN=C1)C(=O)N=O	HGLFRVLHBJQZME-UHFFFAOYSA-N	No	0	136.027	0
53398697	876310-02-0			C30H29ClN6O3	CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C	JWNPDZNEKVCWMY-UHFFFAOYSA-N	No	4.9	556.199	0
53359074	UNII-60BN6CDL0K			C28H26FN5O3S	CCN(C)C(=O)C1=C(C=C(C=C1)C2=NC3=C(C=C2)C(C4=CC=CC=C4O3)C(C)(C)C(=O)NC5=NN=CS5)F	DZBKAUMYTFPJIS-QHCPKHFHSA-N	No	4.6	531.174	0
53442608	3-Propoxy-1H-pyrazole-4,5-diol			C6H10N2O3	CCCOC1=C(C(=O)NN1)O	MJUUFCVAIVVBSA-UHFFFAOYSA-N	No	0.7	158.069	0
53353535	2,6-diisobornyl-4-methylphenol			C27H40O	CC1=CC(=C(C(=C1)C2CC3CCC2(C3(C)C)C)O)C4CC5CCC4(C5(C)C)C	RQOGXGGBUXACEE-UHFFFAOYSA-N	No	8.6	380.308	0
53481660	3-(nonanoyloxy)-4-(trimethylazaniumyl)butanoate			C16H31NO4	CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	MPSPNFAQQQMFLK-UHFFFAOYSA-N	No	3.9	301.225	0
53411097	hept-2-ene-2-carboxylic acid			C8H14O2	CCCCC=C(C)C(=O)O	FYZUENZXIZCLAZ-UHFFFAOYSA-N	No	2.5	142.099	0
53480358	8,15-Dihete		HMDB0010219	C20H32O4	CCCCCC(C=CC=CC=CC(CC=CCCCC(=O)O)O)O	NNPWRKSGORGTIM-RCDCWWQHSA-N	No	3.9	336.23	0
53481619	Valerylcarnitine			C12H23NO4	CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C	VSNFQQXVMPSASB-JTQLQIEISA-N	No	1.8	245.163	0
53393941	NA			C12H13N3O3S	CN1C(=CC2=CC=C(C=C2)S(=O)(=O)C)C(=O)N=C1N	JJSLPRYNYXGJHV-UHFFFAOYSA-N	No	0.2	279.068	0
53394011	UCM 707			C25H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=COC=C1	FZNNBSHTNRBBBD-UHFFFAOYSA-N	No	6.6	383.282	0
53432474	NA			C17H19N5O6S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C4CCCO4)C(=O)O	ZJGQFXVQDVCVOK-UHFFFAOYSA-N	No	-0.9	453.078	0
53407184	Hexadecanoic acid,3-chloro-2-hydroxypropyl ester			C19H37ClO3	CCCCCCCCCCCCCCCC(=O)C(CCCl)(O)O	GUHVXHWGWPBNAD-UHFFFAOYSA-N	No	6.8	348.243	0
53394325	N-arachidonoyl-serotonin			C30H42N2O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O	QJDNHGXNNRLIGA-UHFFFAOYSA-N	No	7	462.325	0
53248764	2-amino-5-chloro-3-(2-ethoxy-5-fluorophenyl)-3H-indol-3-ol			C16H14ClFN2O2	CCOC1=C(C=C(C=C1)F)C2(C3=C(C=CC(=C3)Cl)N=C2N)O	AUZAOHTZCMKRJQ-UHFFFAOYSA-N	No	2.4	320.073	0
53400873	BCP21343			C25H26FN3O2	CC1=CN(C=N1)C2=C(C=C(C=C2)C=C3CCCN(C3=O)C(C)C4=CC=C(C=C4)F)OC	PUOAETJYKQITMO-UHFFFAOYSA-N	No	4.3	419.201	0
53480546	TG 50:6		HMDB0010497	C53H90O6	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCC=CCC	ODGFVMFYWXNDET-WGRVICHUSA-N	No	18.4	822.674	0
53250411	87092-47-5			C8H14N2O5S	C(CC(=O)O)C(C(=O)O)NC(=O)C(CS)N	BUXAPSQPMALTOY-WHFBIAKZSA-N	No	-3.4	250.062	0
53435893	5-OCTADECENOIC ACID			C18H34O2	CCCCCCCCCCCCC=CCCCC(=O)O	AQWHMKSIVLSRNY-UHFFFAOYSA-N	No	7.3	282.256	0
53476909	NA			C35H47FN4O2	CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)CC4(CCC(C4)C5=CC(=CC=C5)F)N(C)C(C(C)C)C(=O)O	KOIRIONZJHVWSO-UHFFFAOYSA-N	No	4.4	574.368	0
53473466	CHEMBL1928598			C20H14O5	COC1=CC2=C(C=C1)C3COC4=C(C3O2)C(=O)C5=CC=CC=C5C4=O	XSQMOHMPRQZEHK-KUHUBIRLSA-N	No	2.7	334.084	0
53262355	CHEBI:62471			C32H55NO25	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)OC4C(C(OC(C4O)OC5C(OC(C(C5O)O)O)CO)CO)O)CO)CO)O)O)O)O)O	FAHLTYBIBGVGRR-LZAWRHSASA-N	No	-9.6	853.306	0
53445139	Choline BitaTRate			C9H18NO6+	C[N+](C)(C)CCOC(=O)C(C(C(=O)O)O)O	UJQQTVMWQQYQLD-UHFFFAOYSA-O	No	-1.5	236.113	1
53238781	CHEMBL1770358			C18H20FN5O4	CC1CCC(=C(C1)NC(=O)C(CC2=NC(=NO2)C3=NC=C(C=C3)F)N)C(=O)O	CDYGJIFOATYSNF-SKDRFNHKSA-N	No	-0.8	389.15	0
53445376	Afatinib E-Isomer			C24H25ClFN5O3	CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4	ULXXDDBFHOBEHA-UHFFFAOYSA-N	No	3.6	485.163	0
53391766	ADX71743			C17H19NO2	CCC1=NC2=C(O1)CC(CC2=O)C3=C(C=C(C=C3)C)C	CPKZCQHJDFSOJT-UHFFFAOYSA-N	No	3.8	269.142	0
53262315	CHEBI:62484			C52H88N2O39	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3O)CO)OC4C(C(OC(C4OC5C(C(C(C(O5)C)O)O)O)OC6C(OC(C(C6O)NC(=O)C)OC7C(C(OC(C7O)OC8C(OC(C(C8O)O)O)CO)CO)O)CO)CO)O)NC(=O)C)CO)O)O)O)O)O	JZDKRTVKEJWKIM-QGFDTZFESA-N	No	-13.9	1364.496	0
53430279	SCHEMBL15955945			C7H11NO2S	CCC(CCC(=O)O)N=C=S	AEDDZYGJHCTWRP-UHFFFAOYSA-N	No	2.4	173.051	0
53320361	RF 9			C26H38N6O3	C1C2CC3CC1CC(C2)(C3)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC=CC=C4)C(=O)N	UMKHUSRDQFQHAK-RNJMTYCLSA-N	No	1.4	482.301	0
53442196	NA			C21H22O11	C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O	XGEYXJDOVMEJNG-UHFFFAOYSA-N	No	0.7	450.116	0
53239788	CHEBI:62293			C46H79N2O40P	CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)C(CO)O)OC5C(CC(OC5C(CO)O)(C(=O)O)O)OC6(CC(C(C(O6)C(CO)O)O)O)C(=O)O)O)C(CO)O)O)OP(=O)(O)OCCN)CO)O)O	ZZVMAWLJAIJQGY-QZUVMWMMSA-N	No	-17.2	1330.395	0
53480894	PE P-34:2		HMDB0011438	C39H74NO7P	CCCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC	LALFTIIBOJSVNP-OBEJFMRTSA-N	No	10	699.52	0
53420943	NA			C17H19N5O6S2	CCC=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	HJJRIJDTIPFROI-UHFFFAOYSA-N	No	-0.5	453.078	0
53401057	CHEMBL2138817			C27H27N5O3	CC1=NC=C(C=C1)OC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C=CCNC(=O)COC)C	LLVZBTWPGQVVLW-UHFFFAOYSA-N	No	4.3	469.211	0
53438496	diazoacetic acid			C2H2N2O2	C(=[N+]=[N-])C(=O)O	BXEFQPCKQSTMKA-UHFFFAOYSA-N	No	0.1	86.012	0
53248910	CHEMBL1811988			C22H19ClN2O2	COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCC4=CC=CC=C4OC	GMAVFZDBSSUKSB-UHFFFAOYSA-N	No	5.6	378.114	0
53384904	ErythromycinA			C37H67NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	ULGZDMOVFRHVEP-PXNDCFFPSA-N	No	2.7	733.461	0
53396311	CHIR-98014			C20H17Cl2N9O2	C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC=C2N3C=CN=C3)NCCNC4=NC(=C(C=C4)[N+](=O)[O-])N	MDZCSIDIPDZWKL-UHFFFAOYSA-N	No	4.2	485.088	0
53262341	(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)1			C46H78N2O35	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)OC4C(C(OC(C4O)OC5C(OC(C(C5O)NC(=O)C)OC6C(C(OC(C6O)OC7C(OC(C(C7O)O)O)CO)CO)O)CO)CO)O)CO)CO)O)O)O)O)O	VWKLGSUAIMWHGK-RTLMMFOJSA-N	No	-13.3	1218.439	0
53394627	SCHEMBL9951860			C16H27N2O4P	CCCCCCC1=CC(=CC=C1)NC(=O)C(CCP(=O)(O)O)N	FWJRVGZWNDOOFH-UHFFFAOYSA-N	No	-0.6	342.171	0
53394575	9-nitro-octadeca-9-enoic acid			C18H33NO4	CCCCCCCCC=C(CCCCCCCC(=O)O)[N+](=O)[O-]	CQOAKBVRRVHWKV-UHFFFAOYSA-N	No	6.7	327.241	0
53427197	CTK4E4175			C18H20FNO3S	C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(C(=CC(=O)O)C3)S	ZWUQVNSJSJHFPS-UHFFFAOYSA-N	No	-0.3	349.115	0
53476877	SAR405838			C29H34Cl2FN3O3	CC(C)(C)CC1C2(C(C(N1)C(=O)NC3CCC(CC3)O)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O	IDKAKZRYYDCJDU-AEPXTFJPSA-N	No	5.3	561.196	0
53466341	SCHEMBL1287934			C17H9Cl2FN4	C1=CC(=C(C(=C1)Cl)C2=CC(=NC3=NC=NN23)C4=CC=C(C=C4)Cl)F	LPUZYYFCZNVENB-UHFFFAOYSA-N	No	4.8	358.019	0
53436345	2-methylbutenedial			C5H6O2	CC(=CC=O)C=O	USBJWIKCHJDWPF-UHFFFAOYSA-N	No	-0.2	98.037	0
53394254	5,8,11,14,16-Eicosapentaenoicacid, 18-hydroxy-, (5Z,8Z,11Z,14Z,16E)-			C20H30O3	CCC(C=CC=CCC=CCC=CCC=CCCCC(=O)O)O	LRWYBGFSVUBWMO-UHFFFAOYSA-N	No	4.6	318.219	0
53461895	111574-85-7			C12H16Cl3N3O6S	C(CC(=O)NC(CSC(=C(Cl)Cl)Cl)C(=O)NCC(=O)O)C(C(=O)O)N	ZGVLZGGEFXEFQB-UHFFFAOYSA-N	No	-1.7	434.983	0
53438755	Octadecatetraenoic acid			C18H28O2	CCCCCCCCCC=CC=CC=CC=CC(=O)O	LGHXTTIAZFVCCU-UHFFFAOYSA-N	No	6.8	276.209	0
53396299	Exenatide			C184H282N50O60S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(CO)C(=O)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC9=CNC=N9)N	HTQBXNHDCUEHJF-UHFFFAOYSA-N	No	-21	4185.031	0
53314964	UNII-6J2WVD66KR			C147H237N43O43S	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CNC=N4)N	VBUWHHLIZKOSMS-RIWXPGAOSA-N	No	-15.9	3325.743	0
53486284	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-DWAWPBLRSA-N	No	0	923.488	0
53372306	7632-27-1			C7H16FNO2	CC(=O)OCC[N+](C)(C)C.[F-]	BXUSRZPGRFZYEX-UHFFFAOYSA-M	Yes	NA	165.117	0
53486154	beta-Cyclodextrin hydrate			C42H72O36	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O.O	JNSAKCOAFBFODP-ZQOBQRRWSA-N	Yes	NA	1152.38	0
53356659	heme		HMDB0003178	C34H32FeN4O4-2	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.[Fe]	RNQMHXMGXVQRMV-UHFFFAOYSA-L	Yes	NA	616.177	-2
53424615	epinephrine sulfate			C9H13NO6S	CNCC(C1=CC(=C(C=C1)OS(=O)(=O)O)O)O	AELFRHHZGTVYGJ-UHFFFAOYSA-N	No	-4.2	263.046	0
53477805	SECALCIFEROL		HMDB0006226	C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-AOWQBJNISA-N	No	5	416.329	0
53477767	hesperidin		HMDB0003265	C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-UNZJSITISA-N	No	-1.1	610.19	0
53384911	70288-86-7			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-QXOSRRPNSA-N	No	4.1	874.508	0
53486338	cefepime			C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	HVFLCNVBZFFHBT-VEHGQVBJSA-N	No	-0.1	480.125	0
53477580	FORMOTEROLFUMARATE			C42H52N4O12	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O	OBRNDARFFFHCGE-QDSVTUBZSA-N	Yes	NA	804.358	0
53487898	APROTININ			C284H432N84O79S7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(=O)O)CCC(=O)O)C)CO)CCCCN)CC7=CC=CC=C7)CC(=O)N)CC(=O)N)CCCNC(=N)N)CCCCN)C)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)N)C(C)O)CC8=CC=CC=C8)C(C)C)CC9=CC=C(C=C9)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)C)CCCCN)C(C)O)CC1=CC=C(C=C1)O)CCC(=O)O)CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)C(C)O)CCCNC(=N)N)CCSC)CC(C)C)C)CCCCN)C)CC(=O)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CCCNC(=N)N)C(C)CC	ZPNFWUPYTFPOJU-YSFZTAPISA-N	No	-25.4	6510.051	0
53384387	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-NKTHCBODSA-N	No	-1	480.163	0
53481579	Neuromedin B		HMDB0013018	C52H73N15O12S	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN	YPFNACALNKVZNK-ICQOWDAWSA-N	No	-1.6	1131.528	0
53486290	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-XRYIWSAPSA-N	No	3.8	809.448	0
53486426	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-OQYNCAMDSA-N	No	2.5	384.178	0
53398653	Exenatide			C186H286N50O62S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(CO)C(=O)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC9=CNC=N9)N.CC(=O)O	YEAXWAGAAYUUBX-UHFFFAOYSA-N	Yes	NA	4246.055	0
53486240	Amoxicillin sodium			C16H18N3NaO5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)[O-])C.[Na+]	BYHDFCISJXIVBV-VCTMUWAZSA-M	Yes	NA	387.086	0
53486257	BERAPROST SODIUM			C24H29NaO5	CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)[O-])O)O.[Na+]	YTCZZXIRLARSET-LCIAKFPNSA-M	Yes	NA	420.191	0
53471836	Epinephrine sulfoconjugate			C9H13NO6S	CNCC(C1=CC(=C(C=C1)OS(=O)(=O)O)O)O	AELFRHHZGTVYGJ-MRVPVSSYSA-N	No	-4.2	263.046	0
53487908	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-FYUZAJCDSA-N	No	6.8	400.334	0
53477704	DESMOSINE		HMDB0000572	C24H40N5O8+	C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)N)CCC(C(=O)O)N)CCCC(C(=O)O)N)CCC(C(=O)O)N	VEVRNHHLCPGNDU-NIVVRJPPSA-O	No	-10.2	526.288	1
53384494	Bis(2,4-pentanedionato)copper(II)			C10H14CuO4	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Cu+2]	QYJPSWYYEKYVEJ-SYWGCQIGSA-L	Yes	NA	261.019	0
53262281	Naropin			C17H29ClN2O2	CCC[NH+]1CCCCC1C(=O)NC2=C(C=CC=C2C)C.O.[Cl-]	VSHFRHVKMYGBJL-CKUXDGONSA-N	Yes	NA	328.192	0
53396306	FORMOTEROL FUMARATE			C42H56N4O14	CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O.O.O	RATSWNOMCHFQGJ-UHFFFAOYSA-N	Yes	NA	840.379	0
53298813	AICAR			C9H14N4O5	C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N	RTRQQBHATOEIAF-VKJDSPIKSA-N	No	-2.2	258.096	0
53480479	11,12-EpETrE		"HMDB0004673;HMDB0010409"	C20H32O3	CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O	DXOYQVHGIODESM-IQCOFVSKSA-N	No	5.4	320.235	0
53477696	7-Oxocholesterol		HMDB0000501	C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	YIKKMWSQVKJCOP-QJFKPLHKSA-N	No	7.5	400.334	0
53487890	24-Epibrassinolide			C28H48O6	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O	IXVMHGVQKLDRKH-JBIJCCJYSA-N	No	4.8	480.345	0
53385488	1400-61-9			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-KLYKBULVSA-N	No	-0.2	925.503	0
53262279	Vinorelbine tartrate			C53H66N4O20	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	CILBMBUYJCWATM-IJDPFCGHSA-N	Yes	NA	1078.427	0
53486205	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-INULWVDGSA-N	No	5.7	414.313	0
53486260	ILOPROST			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-CSAIKYROSA-N	No	2.8	360.23	0
53486446	Chlorhexidine acetate			C26H38Cl2N10O4	CC(=O)O.CC(=O)O.C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl	WDRFFJWBUDTUCA-UHFFFAOYSA-N	Yes	NA	624.245	0
53477795	TUFTSIN		HMDB0005770	C21H40N8O6	CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N)O	IESDGNYHXIOKRW-NNFXCFJSSA-N	No	-7	500.307	0
53384391	Streptomycin sulfate			C42H84N14O36S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	QTENRWWVYAAPBI-JSPHTOMZSA-N	Yes	NA	1456.433	0
53345676	4-Beta-Hydroxycholesterol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-UBUUKARGSA-N	No	7.4	402.35	0
53297357	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-AGKURNLASA-N	No	-0.4	540.184	0
53486398	Astragaloside A			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-XYJFVFBZSA-N	No	1.3	784.461	0
53481581	neuromedin C		HMDB0013020	C50H73N17O11S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC(=O)N)NC(=O)CN	RWBLWXCGQLZKLK-FHOLMIEWSA-N	No	-1.8	1119.54	0
53480451	3-alpha-Androstanediol glucuronide		HMDB0010339	C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	GYNWSIBKBBWJJW-YMRFBRODSA-N	No	2.8	468.272	0
53245639	clindamycin			C18H33ClN2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	KDLRVYVGXIQJDK-PSUNAQLJSA-N	No	2.2	424.18	0
53384905	Tiamulin			C28H47NO4S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C	UURAUHCOJAIIRQ-BOAJOEKYSA-N	No	5.6	493.323	0
53384892	Kanamycin sulfate			C18H38N4O15S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N.OS(=O)(=O)O	OOYGSFOGFJDDHP-GKBZEYJFSA-N	Yes	NA	582.205	0
53394791	Bisoprolol fumarate			C22H35NO8	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.C(=CC(=O)O)C(=O)O	RZPZLFIUFMNCLY-UHFFFAOYSA-N	Yes	NA	441.236	0
53486288	cefsulodin sodium			C22H19N4NaO8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]	REACMANCWHKJSM-ALTZLFOYSA-M	Yes	NA	554.054	0
53397745	Milbemycin A4			C32H46O7	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C	VOZIAWLUULBIPN-UHFFFAOYSA-N	No	3.6	542.324	0
53395169	Carbocalcitonin			C148H244N42O47	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(CCCCCC(=O)OCC(C(=O)NC(C(=O)N1)CC(=O)N)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)N)C(C)O)CO	JYSJVJJVLNYRKL-UHFFFAOYSA-N	No	-14.1	3362.803	0
53395223	Cefmenoxime hydrochloride			C16H18ClN9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl	HZYJYGJIOCXOTH-UHFFFAOYSA-N	Yes	NA	547.028	0
53477716	Lithocholyltaurine		HMDB0000722	C26H45NO5S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QBYUNVOYXHFVKC-LVMSMGIASA-N	No	4.9	483.302	0
53394043	ILOPROST			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-UHFFFAOYSA-N	No	2.8	360.23	0
53421694	supercinnamaldehyde			C12H11NO2	CC(=O)C=C1C2=CC=CC=C2N(C1=O)C	CZKBLHCEDVWPRN-UHFFFAOYSA-N	No	0.9	201.079	0
53477739	Diapid		HMDB0001980	C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BJFIDCADFRDPIO-ZCCHBGLBSA-N	No	-3.9	1055.432	0
53404525	7-(TRIFLUOROMETHOXY)INDOLIN-2-ONE			C9H6F3NO2	C1C2=C(C(=CC=C2)OC(F)(F)F)NC1=O	IJFPXNWBANVDDU-UHFFFAOYSA-N	No	2	217.035	0
53229968	ALAMETHICIN			C92H150N22O25	CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C	LGHSQOCGTJHDIL-SLKIUSOBSA-N	No	-1.8	1963.114	0
53297443	AFLATOXICOL	C19584		C17H14O6	COC1=C2C3=C(C(CC3)O)C(=O)OC2=C4C5C=COC5OC4=C1	WYIWLDSPNDMZIT-HCHDMBJTSA-N	No	1.2	314.079	0
53315056	Varenicline			C13H13N3	C1C2CNCC1C3=CC4=NC=CN=C4C=C23	JQSHBVHOMNKWFT-IUCAKERBSA-N	No	0.8	211.111	0
53395233	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-UHFFFAOYSA-N	No	6.9	785.352	0
53487858	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-NWBQOZHJSA-N	No	-1.2	804.378	0
53297457	Oritavancin diphosphate	D05271		C86H103Cl3N10O34P2	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)OC1CC(C(C(O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N)O.OP(=O)(O)O.OP(=O)(O)O	PWTROOMOPLCZHB-BHYQHFGMSA-N	Yes	NA	1986.518	0
53477746	methylcobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-UHFFFAOYSA-L	Yes	NA	1343.588	0
53316138	17-DMAG			C32H48N4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC	KUFRQPKVAWMTJO-UBRNJJHSSA-N	No	2	616.347	0
53417739	ZINC199776049			C11H12ClNO2	C1COCC(=O)N1C2=CC=C(C=C2)CCl	WBSSDSSXNMRUOJ-UHFFFAOYSA-N	No	1.3	225.056	0
53442174	ABTS			C18H24N6O6S4	CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC.N.N	OHDRQQURAXLVGJ-UHFFFAOYSA-N	Yes	NA	548.064	0
53470841	Ammonium tetraformate			C4H20N4O8	C(=O)[O-].C(=O)[O-].C(=O)[O-].C(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]	ISPRRDBLPCPHGL-UHFFFAOYSA-N	Yes	NA	252.128	0
53486199	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-FAYWIXGWSA-N	No	5.6	1029.602	0
53486322	Diammonium glycyrrhizinate			C42H68N2O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N.N	SPPIIOPGDLITJE-VAEWAPPESA-N	Yes	NA	856.457	0
53384442	Puerarin			C21H20O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O	HKEAFJYKMMKDOR-DTYSYODJSA-N	No	0	416.111	0
53471978	CTK5E6712			C27H45N7O3	CCCCCCCNC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2	QQJQACOIANVAPI-VABKMULXSA-N	No	2.4	515.358	0
53321987	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-MKFMMVOISA-N	No	6	622.408	0
53395248	Cefquinome			C23H24N6O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)[O-]	YWKJNRNSJKEFMK-UHFFFAOYSA-N	No	1.5	528.125	0
53486180	MIVACURIUM CHLORIDE			C58H80Cl2N2O14	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]	WMSYWJSZGVOIJW-VBBWHNEHSA-L	Yes	NA	1098.499	0
53481538	APELIN-13		HMDB0012894	C69H111N23O16S	CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCSC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)N	XXCCRHIAIBQDPX-YHQCEEEXSA-N	No	-7.1	1549.83	0
53363909	CHEMBL1800808			C29H23F10NO3	CC(C)C1=C(C=C(C(=C1)C2=C(C=C(C=C2)C(F)(F)F)CN3CC(OC3=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)OC)F	MGFLATYMPJRXGF-VWLOTQADSA-N	No	8.4	623.152	0
53384896	Formacidine			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-BWAMRQHNSA-N	No	2.1	842.514	0
53385491	11015-37-5			C69H107N4O35P	CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)O)(C)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6=C(CCC6=O)O)O)O)O	PERZMHJGZKHNGU-YZOJTLGYSA-N	No	-0.7	1582.645	0
53481607	uridine diphosphate N-acetylgalactosamine		HMDB0013112	C17H27N3O17P2	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O	LFTYTUAZOPRMMI-IUPDHGCPSA-N	No	-6.6	607.082	0
53229980	concanamycin a			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-VHHURPMASA-N	No	6	865.519	0
53486179	Varenicline tartrate			C17H19N3O6	C1C2CNCC1C3=CC4=NC=CN=C4C=C23.C(C(C(=O)O)O)(C(=O)O)O	TWYFGYXQSYOKLK-UFIFRZAQSA-N	Yes	NA	361.127	0
53477797	1,3,5(10)-Estratriene-3,4-diol-17-one		HMDB0005895	C18H22O3	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)O	XQZVQQZZOVBNLU-KQWCVQSUSA-N	No	2.8	286.157	0
53394155	16,16-dimethyl Prostaglandin E1			C22H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	RQOFITYRYPQNLL-UHFFFAOYSA-N	No	4	382.272	0
53394831	Cefetamet pivoxil			C20H25N5O7S2	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C	DASYMCLQENWCJG-UHFFFAOYSA-N	No	3.3	511.12	0
53297473	Saxagliptin hydrate	D09753		C18H27N3O3	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N.O	AFNTWHMDBNQQPX-NHKADLRUSA-N	Yes	NA	333.205	0
53394893	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-UHFFFAOYSA-N	No	3.8	809.448	0
53363312	UNII-H4QZU9L323			C122H197N31O47S2	CC(C)CC(C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)N	RFGPECAMUVWTJN-AWHPYGDNSA-N	No	-17.1	2913.345	0
53297345	FERRICHROME	C06228		C27H45FeN9O12	CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O.[Fe]	KYRMRQYBUNCADV-OCIDDWSYSA-N	Yes	NA	743.254	0
53384937	ERYTHROMYCIN ESTOLATE			C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	AWMFUEJKWXESNL-OJVJKUAKSA-N	Yes	NA	1055.643	0
53477796	3,3'-Diiodothyronine		HMDB0005869	C15H13I2NO4	C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I	CPCJBZABTUOGNM-GFCCVEGCSA-N	No	1.1	524.893	0
53262369	Le(y) tetrasaccharide			C26H45NO19	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)CO)O)NC(=O)C)O)O)O	SRHNADOZAAWYLV-VIXGDSECSA-N	No	-6.9	675.259	0
53230011	Manumycin A			C31H38N2O7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O	TWWQHCKLTXDWBD-CCSUQDHSSA-N	No	4.1	550.268	0
53427668	147332-48-7			C25H30N2O7	CC1=C(C=C(C=C1)OC(C)(C)C2OCC(C(O2)C3=CN=CC=C3)CC=CCCC(=O)O)[N+](=O)[O-]	YDVMAXZQUCBVQL-UHFFFAOYSA-N	No	3.8	470.205	0
53211405	1256358-69-6			C13H12BClO3	B(C1=CC=C(C=C1)COC2=CC=CC=C2Cl)(O)O	IEBHOOOPDUHDCB-UHFFFAOYSA-N	No	NA	262.057	0
53229973	88899-56-3			C44H65NO13	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C	KFUFLYSBMNNJTF-JUFZODOZSA-N	No	5.9	815.446	0
53394001	Pyrrophenone			C49H37F2N3O5S2	C1C(CN(C1CNC(=O)C2=CC=C(C=C2)C=C3C(=O)NC(=O)S3)C(=O)C4=CC=CC=C4C(=O)C5=C(C=C(C=C5)F)F)SC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8	XSCZRVUQXBBTRO-UHFFFAOYSA-N	No	9.8	849.214	0
53487990	DANOPREVIR			C35H46FN5O9S	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6	ZVTDLPBHTSMEJZ-AIYSODCISA-N	No	3.3	731.3	0
53477724	Diadenosine Pentaphosphate		HMDB0001192	C20H29N10O22P5	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	OIMACDRJUANHTJ-OEOQABFDSA-N	No	-9.4	916.015	0
53471675	761460-05-3			C6H13NO2	C1COCC(N1)CCO	TVPDWWYLCZDJKD-LURJTMIESA-N	No	-0.8	131.095	0
53315588	Bardoxolone methyl			C32H43NO4	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C	WPTTVJLTNAWYAO-UHFFFAOYSA-N	No	6.7	505.319	0
53297354	Catalpol	C09773		C15H22O10	C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O	LHDWRKICQLTVDL-ROGNWKECSA-N	No	-3.2	362.121	0
53486330	SM13496			C28H36N4O2S	C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O	PQXKDMSYBGKCJA-RBKORJQFSA-N	No	5.4	492.256	0
53249634	Sodium dioctyl sulfosuccinate			C20H38NaO7S	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.[Na]	CUOSYYRDANYHTL-UHFFFAOYSA-N	Yes	NA	445.224	0
53347933	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-WYZFXWNKSA-N	No	-1.2	804.378	0
53394268	ACMC-20mf9i			C20H32O4	CCCCCC(C=CC=CCC=CC=CC(CCCC(=O)O)O)O	UXGXCGPWGSUMNI-UHFFFAOYSA-N	No	4	336.23	0
53394021	Rhapontigenin			C15H14O4	COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)O	PHMHDRYYFAYWEG-UHFFFAOYSA-N	No	3.1	258.089	0
53297465	Monomethyl auristatin E	D09691		C39H67N5O7	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC	DASWEROEPLKSEI-AWNAIHLBSA-N	No	4.1	717.504	0
53394010	Guggulsterone			C21H28O2	CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	WDXRGPWQVHZTQJ-UHFFFAOYSA-N	No	3.9	312.209	0
53477527	1,2-Diphytanyl-sn-glycero-3-phosphocholine			C48H100NO6P	CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C	NMRGXROOSPKRTL-HAVSUIOUSA-N	No	16.6	817.729	0
53398660	11-Keto-beta-boswellic acid			C30H46O4	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	YIMHGPSYDOGBPI-UHFFFAOYSA-N	No	7.2	470.34	0
53423084	103961-78-0			C24H20F6N6O2	C1=CC(=CC=C1C=CC2=NN(C=N2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)OCC(C(F)F)(F)F	FZEJTXCSLUORDW-UHFFFAOYSA-N	No	4.3	538.155	0
53492727	GSK2330672			C28H38N2O7S	CCCCC1(CS(=O)(=O)C2=CC(=C(C=C2C(N1)C3=CC=CC=C3)OC)CNC(CC(=O)O)CC(=O)O)CC	CZGVOBIGEBDYTP-VSGBNLITSA-N	No	-1.6	546.24	0
53486198	Deforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-NJPAZYPRSA-N	No	5.9	989.563	0
53426462	64651-39-4			C16H15ClN2	C[N+]1=CC=C(C=C1)C=CC2=CNC3=CC=CC=C32.[Cl-]	CZWNQQJOJRLUSS-UHFFFAOYSA-N	Yes	NA	270.092	0
53486369	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-MZAHUQRGSA-N	Yes	NA	713.264	0
53440640	BIBR-1532			C21H17NO3	CC(=CC(=O)NC1=CC=CC=C1C(=O)O)C2=CC3=CC=CC=C3C=C2	PGFQXGLPJUCTOI-UHFFFAOYSA-N	No	5.1	331.121	0
53465410	1322001-35-3			C21H29ClN2O2S	CC(C)CNCC1=CC=C(C=C1)C2=CC=CC=C2S(=O)(=O)N3CCCC3.Cl	WRNZYMZEVIVCFL-UHFFFAOYSA-N	Yes	NA	408.164	0
53250677	Ro 25-6981 (Maleate)			C26H33NO6	CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O.C(=CC(=O)O)C(=O)O	FYJZEHCQSUBZDY-SEELMCCHSA-N	Yes	NA	455.231	0
53262278	Glucosyl psychosine			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-WNCZHHJSSA-N	No	3.7	461.335	0
53393449	Cupric citrate			C6H8Cu2O7	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Cu].[Cu]	OUJQALUYGBUJBS-UHFFFAOYSA-N	Yes	NA	317.886	0
53297462	UNII-VOT0LP7I9K	D09582		C21H30N6O8	CC(C)C(=O)OCC1(C(C(C(O1)N2C=CC(=NC2=O)N)OC(=O)C(C)C)OC(=O)C(C)C)N=[N+]=[N-]	VKXWOLCNTHXCLF-DXEZIKHYSA-N	No	2.5	494.213	0
53462133	Transfectam			C49H102N6O2	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CC(=O)NC(=O)C(CCCNCCCN)NCCCN	OPCHFPHZPIURNA-UHFFFAOYSA-N	No	15.8	806.806	0
53302261	(2S)-1,2-dimethylpyrrolidine-2-carboxylic acid			C7H13NO2	CC1(CCCN1C)C(=O)O	BWNGEDLBTNTBMD-ZETCQYMHSA-N	No	-1.7	143.095	0
53394223	17-phenyl trinor PGF2alpha isopropyl ester			C26H38O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O	JGZRPRSJSQLFBO-UHFFFAOYSA-N	No	3.8	430.272	0
53481572	Lipoyllysine		HMDB0012996	C14H26N2O3S2	C1CSSC1CCCCC(=O)NCCCCC(C(=O)O)N	COTIXRRJLCSLLS-PIJUOVFKSA-N	No	-1.1	334.138	0
53297392	Aclacinomycin Y	C18639		C42H51NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C=CC(=O)C(O7)C)O)N(C)C)O	ADCDIHNCUQOKFP-SVEJIMAYSA-N	No	3.8	809.326	0
53297356	Gardenoside	C09779		C17H24O11	COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O	XJMPAUZQVRGFRE-HPWCAOHFSA-N	No	-2.8	404.132	0
53425284	24664-13-9			C11H10N2O2S	CS(=O)C1=CC=C(C=C1)C=CC2=NOC=N2	RHBQOSWVEPFPPC-UHFFFAOYSA-N	No	1.6	234.046	0
53326806	CYPRODIME BROMIDE			C22H30BrNO3	COC1=CC=CC2=C1C34CCN(C(C2)C3(CCC(=O)C4)OC)CC5CC5.Br	UXENCGOPJHTEEV-NCBCLDNOSA-N	Yes	NA	435.141	0
53486374	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-IZEKEORKSA-N	No	4.4	490.366	0
53422643	121979-37-1			C20H32O4	CCCCCC=CC(C(C=CC=CCC=CCCCC(=O)O)O)O	CGXPEDOFBFGHJH-UHFFFAOYSA-N	No	4.1	336.23	0
53447383	NA			C35H42O14	CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(CC(=O)C(C2OC(=O)C)C3(CO4)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O	NLPSSNXRGVDJMP-UHFFFAOYSA-N	No	0.5	686.257	0
53481574	Maltoheptaose			C42H72O36	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O	BNABBHGYYMZMOA-IKTUXAIHSA-N	No	-15.5	1152.38	0
53234134	CEFTOLOZANE	D10097		C23H30N12O8S2	CC(C)(C(=O)O)ON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)[O-]	JHFNIHVVXRKLEF-DCZLAGFPSA-N	No	-3.2	666.175	0
53395141	Rosuvastatin Lactone			C22H26FN3O5S	CC(C)C1=NC(=NC(=C1C=CC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C	SOEGVMSNJOCVHT-UHFFFAOYSA-N	No	2.4	463.158	0
53395354	hispolon			C12H12O4	CC(=O)C=C(C=CC1=CC(=C(C=C1)O)O)O	QDVIEIMMEUCFMW-UHFFFAOYSA-N	No	2	220.074	0
53377390	Pseudolaric acid B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-RMESQWPQSA-N	No	2.3	432.178	0
53463259	Isoline			C20H29NO7	CCC1(CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)OC(=O)C)C)O	IYLGZMTXKJYONK-UHFFFAOYSA-N	No	1	395.194	0
53386258	SCHEMBL2310886			C36H37N3O2	C1CC(C(=O)N(C1)CC(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6	ZUIDVYFPBJVTSC-UHFFFAOYSA-N	No	5.9	543.289	0
53401325	VTP-27999			C26H41ClN4O5	CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(C3=CC(=CC=C3)Cl)OCCNC(=O)OC	NXWASIVXQMMPLM-UHFFFAOYSA-N	No	2.6	524.277	0
53480449	Cholesterol glucuronide		HMDB0010330	C33H54O7	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C	IJLBJBCDNYOWPJ-BBPBCBHPSA-N	No	7.2	562.387	0
53325031	ER-28448			C16H26NNaO7P2	CC(=CCN(C)CCCC(P(=O)(O)O)P(=O)(O)[O-])C1=CC=CC=C1OC.[Na+]	DYSNXKLRHSANQW-RSGUCCNWSA-M	Yes	NA	429.108	0
53447313	U 99194 maleate			C21H31NO6	CCCN(CCC)C1CC2=CC(=C(C=C2C1)OC)OC.C(=CC(=O)O)C(=O)O	FSIQDESGRQTFNN-UHFFFAOYSA-N	Yes	NA	393.215	0
53384934	pimaricin			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-WDRDOZFSSA-N	No	-1.3	665.305	0
53426351	103499-68-9			C17H16N2O2	CC1=CC=CC=C1C=CC(=O)OC2=CC=C(C=C2)C(=N)N	PSSASEIFCXYKEU-UHFFFAOYSA-N	No	3.1	280.121	0
53487906	faropenem sodium hemipentahydrate			C24H38N2Na2O15S2	CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)[O-])O.CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)[O-])O.O.O.O.O.O.[Na+].[Na+]	MOGICMVNWAUWMK-HIXRZVNASA-L	Yes	NA	704.151	0
53394111	59894-07-4			C20H32O5	CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O	VSRXYLYXIXYEST-UHFFFAOYSA-N	No	2.4	352.225	0
53297436	PTAQUILOSIDE	C19515		C20H30O8	CC1CC2(C=C(C3(CC3)C(C2C1=O)(C)O)C)OC4C(C(C(C(O4)CO)O)O)O	GPHSJPVUEZFIDE-VGFVQWJBSA-N	No	-1.3	398.194	0
53245638	Clindoxyl			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-XYMUTOOVSA-N	Yes	NA	460.157	0
53394899	1392-21-8			C35H59NO13	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)O	XYJOGTQLTFNMQG-UHFFFAOYSA-N	No	0.5	701.399	0
53481584	Neurotensin 1-10		HMDB0013023	C57H90N18O16	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCC(=O)N4	HRJVZMYUVJBTHQ-AYDUOSKHSA-N	No	-6.8	1282.678	0
53246941	BIX 02565			C26H30N6O2	CC1CCNC(=O)C2=CC3=C(N12)C=C(C=C3)C(=O)NC4=NC5=CC=CC=C5N4CCCN(C)C	ZHMXXVNQAFCXKK-QGZVFWFLSA-N	No	3.1	458.243	0
53230012	133407-86-0			C25H39N3O5	CCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	QEJRGURBLQWEOU-QIFDKBNDSA-N	No	4.4	461.289	0
53486247	Eriocitrin			C27H32O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	OMQADRGFMLGFJF-NWLFJQGFSA-N	No	-1.4	596.174	0
53486256	Vitexin-2-O-rhamnoside			C27H30O14	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	LYGPBZVKGHHTIE-QRIAMTHQSA-N	No	-0.9	578.164	0
53394161	Prostaglandin E2 Ethanolamide			C22H37NO5	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)NCCO)O)O	GKKWUSPPIQURFM-UHFFFAOYSA-N	No	1.9	395.267	0
53350394	LY344864			C21H23ClFN3O	CN(C)C1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F.Cl	OKUHLSYESBLBCP-UHFFFAOYSA-N	Yes	NA	387.151	0
53422644	121979-38-2			C20H30O4	CCC=CCC=CC(C(C=CC=CCC=CCCCC(=O)O)O)O	XJVATZRQYYFGGW-UHFFFAOYSA-N	No	3.4	334.214	0
53486414	Cefcapene			C17H19N5O6S2	CCC=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	HJJRIJDTIPFROI-WHQOPQJASA-N	No	-0.5	453.078	0
53430871	120904-46-3			C20H34O4	CCCCCC=CCC(CCC=CC=CC(CCCC(=O)O)O)O	NKUPFHTVILUPKF-UHFFFAOYSA-N	No	4.3	338.246	0
53394200	U-51605			C20H32N2O2	CCCCCCC=CC1C2CC(C1CC=CCCCC(=O)O)N=N2	SRIZDZJPKIYUPZ-UHFFFAOYSA-N	No	5.3	332.246	0
53447387	Difenoxin HCl			C28H29ClN2O2	C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4.Cl	VMIZTXDGZPTKIK-UHFFFAOYSA-N	Yes	NA	460.192	0
53461849	Gonyautoxin II		HMDB0033507	C10H17N7O8S	C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O	ARSXTTJGWGCRRR-UHFFFAOYSA-N	No	-6	395.086	0
53486255	Wilforlide A			C30H46O3	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C	HHQJBWYXBWOFJY-NRTDWLMYSA-N	No	6.9	454.345	0
53426929	Zeneca ZM 181037			C24H34N2O4	CC(C(C1=CC=CC=C1ONC(=O)C)(C2=C(C=CC(=C2)C(C)(C)C)OC)O)N(C)C	UISSDGTUKVABJS-UHFFFAOYSA-N	No	4.1	414.252	0
53471209	Plutonium citrate			C24H20O28Pu3-12	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Pu].[Pu].[Pu]	KXLWSAKFTDQABR-UHFFFAOYSA-B	Yes	NA	1488.207	-12
53462729	Hebevinoside I		HMDB0035312	C44H72O13	CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)OC)C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O	PEVRNEDRRNBORS-UHFFFAOYSA-N	No	4.2	808.497	0
53470601	D17-6KPGF1A			C20H32O6	CCC=CCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O	HFKNJQYMAGMXTR-LHGKOEPASA-N	No	0.9	368.22	0
53486221	Anisodine hydrobromide			C17H22BrNO5	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O.Br	GJPDCORRBGIJOP-CGCZLUDZSA-N	Yes	NA	399.068	0
53423433	127521-69-1			C31H51NO8	CCC1C(C=C(C=CC(=O)C(CC(C(C(CCC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)CC=O)C)C)CO	IBYMOKAONAMZRG-UHFFFAOYSA-N	No	2.9	565.361	0
53425285	24664-14-0			C11H10N2O3S	CS(=O)(=O)C1=CC=C(C=C1)C=CC2=NOC=N2	IYACHGURRCRVBZ-UHFFFAOYSA-N	No	1.7	250.041	0
53297355	Catalposide	C09775		C22H26O12	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O	UXSACQOOWZMGSE-HWUWICDZSA-N	No	-1.3	482.142	0
53477693	Nutriacholic acid		HMDB0000467	C24H38O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C	DXOCDBGWDZAYRQ-QPVZPPSOSA-N	No	4.6	390.277	0
53394176	68324-95-8			C20H32O6	CCC=CCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O	HFKNJQYMAGMXTR-UHFFFAOYSA-N	No	0.9	368.22	0
53481524	5'-Carboxy-alpha-chromanol		HMDB0012798	C19H28O4	CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)C(=O)O)C)O	QWPNLVBAEZJBMI-IMFVZPHKSA-N	No	4.4	320.199	0
53973762	NA			C5H12N2O3S	CS(=CCC(C(=O)O)N)(=O)N	JTLBOCIRURPVQN-UHFFFAOYSA-N	No	-5	180.057	0
53643292	SCHEMBL941163			C17H34N6O6S	C(CCNCCCNN(CC(=O)O)C(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN	AHNZJEDPEROSCY-UHFFFAOYSA-N	No	-7.1	450.226	0
53782692	ribo-3-hexulose			C6H12O6	C(C(C(C(=O)C(CO)O)O)O)O	DWJZKGYQNOQQEZ-MROZADKFSA-N	No	-3.3	180.063	0
53731663	NA			C23H40O3	CCCCCC=CCC=CCC=CCC=CCCC(C)OCC(CO)O	COHZAFUKYUCIND-UHFFFAOYSA-N	No	5.8	364.298	0
53685926	NA			C24H27NO5S	CC1=C(C(=C2CCC(OC2=C1C)(C)COC3=CC=C(C=C3)CC4=C(NC(=O)S4)O)C)O	BJWJSFCBOIUATF-XMMPIXPASA-N	No	5.1	441.161	0
53837548	SCHEMBL5573246			C9H16O8	CC(C(=O)OC(C=O)C(C(C(CO)O)O)O)O	GGTVXTGXRPOKPC-DRIAHNDOSA-N	No	-3.1	252.085	0
53650133	D-arabino-[3]hexulose			C6H12O6	C(C(C(C(=O)C(CO)O)O)O)O	DWJZKGYQNOQQEZ-UOWFLXDJSA-N	No	-3.3	180.063	0
53903450	SCHEMBL103942			C7H14N2O5	CC(C(C(=O)OCC(C(=O)O)N)N)O	HYSIMHWTLUDZPY-WISUUJSJSA-N	No	-4.6	206.09	0
53749649	BDBM50442881			C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(=O)C(C5=C(C=C(C=C5O4)O)O)O)CO)O	DAEUJFZPBBHELE-IGUHNGKISA-N	No	2.1	482.121	0
53782691	NA			C6H12O6	C(C(C(C(=O)C(CO)O)O)O)O	DWJZKGYQNOQQEZ-MCZAYYIJSA-N	No	-3.3	180.063	0
53924553	NA			C14H10N4O5	C1=CC(=CC=C1C2=CC=C(O2)C=NN3C=C(NC3=O)O)[N+](=O)[O-]	IMVWGCIUSSJUAA-UHFFFAOYSA-N	No	1.7	314.065	0
53844942	SCHEMBL594580			C7H11N3O2	CC(CC1=CN(C=N1)C(=O)O)N	GLRQGTZENDHUNJ-RXMQYKEDSA-N	No	-2.5	169.085	0
53887891	NA			C4H5NO3	C1=C(N(C(=C1)O)O)O	HOLDJZBOPVYISO-UHFFFAOYSA-N	No	0.7	115.027	0
53942694	BDBM50049240			C19H20N2O3S	CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3=C(NC(=O)S3)O	IYYGBZJXHJSLEV-UHFFFAOYSA-N	No	3.7	356.119	0
53705327	NA			C46H38N4O2S2	C1=CC=C2C=C(C=CC2=C1)N(C3=CC4=CC=CC=C4C=C3)C(=O)C(CSSCC(C(=O)N(C5=CC6=CC=CC=C6C=C5)C7=CC8=CC=CC=C8C=C7)N)N	BWUAPPCDSBVNTK-XASUVLGYSA-N	No	9.4	742.244	0
53846421	NA			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-HSASPFSYSA-N	No	5.1	416.329	0
53769166	SCHEMBL1976908			C22H27N7O7	CCN(C=O)C(C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)NC4=CC=C(C=C4)CCC(=O)O)O)O)O	DNJSZCUKBYIISP-HDMUHKMLSA-N	No	-0.2	501.197	0
53835817	NA			C8H18N2O3S	CCCCS(=CCC(C(=O)O)N)(=O)N	GFOGRACHLXXZJN-UHFFFAOYSA-N	No	-3.7	222.104	0
53828533	SCHEMBL2024572			C19H17NO6	COC1=C(C=CC(=C1)CC(=O)O)OC(=O)CC2=CC3=C(N2)C=CC(=C3)O	GAVHUVGDAUKATP-UHFFFAOYSA-N	No	2.5	355.106	0
53782688	ZINC4095647			C6H12O6	C(C(C(C(=O)C(CO)O)O)O)O	DWJZKGYQNOQQEZ-LMVFSUKVSA-N	No	-3.3	180.063	0
53805115	[3H]rosiglitazone			C18H19N3O3S	CN(CCOC1=CC=C(C=C1)CC2=C(NC(=O)S2)O)C3=CC=CC=N3	FLDPBMANMDLQTH-UHFFFAOYSA-N	No	3.1	357.115	0
53703814	NA			C5H12O11P2	C(C(C(C(=O)COP(=O)(O)OP(=O)(O)O)O)O)O	BVTAWWVDJDCFKZ-UCORVYFPSA-N	No	-4.8	309.985	0
53984864	ZINC100008209			C20H16N4	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=CC5=CC=C(N5)C=C1N2)N4	ZKSVMRIKVRPHQK-UHFFFAOYSA-N	No	4.3	312.137	0
53644964	NA			C44H32N4O3S	C1=CC=C(C=C1)C2=C3C(=C4C=CC(=C(C5=CC=C(N5)C(=C6C=CC(=C(C(=C2)N3)S(=O)(=O)O)N6)C7=CC=CC=C7)C8=CC=CC=C8)N4)C9=CC=CC=C9	KEVGQIWWJVJACU-UHFFFAOYSA-N	No	9.5	696.22	0
53701347	SCHEMBL6045400			C22H18O7	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)OC5C(C(C(C(O5)C(=O)O)O)O)O	BUCREAQPYGLZLI-QAKXDBDYSA-N	No	3.1	394.105	0
53935393	NA			C27H46O4	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	ITZYGDKGRKKBSN-FNGKNXFVSA-N	No	6.6	434.34	0
53853494	SCHEMBL1387883			C9H8O2	C1=CC(=CC=C1CC=C=O)O	GRMBGZOJBBQTNS-UHFFFAOYSA-N	No	2.5	148.052	0
53874574	cysteinyldopamine			C11H16N2O3S	C1=CC(=C(C=C1CCNC(=O)C(CS)N)O)O	HFMKPIJOESOYOE-QMMMGPOBSA-N	No	0.2	256.088	0
53803066	NA			C43H71NO6	CCC=CCC=CCC=CCCCCCCCC(C(=O)C(C(=O)CCCCCCCC=CCC=CCC=CCC)(C(=O)C(CCCN)O)O)O	FJTGJEBHWVCDCO-UHFFFAOYSA-N	No	10.2	697.528	0
53835814	NA			C8H18N2O3S	CCCCS(=CCC(C(=O)O)N)(=O)N	GFOGRACHLXXZJN-CVSPRKDYSA-N	No	-3.7	222.104	0
53833497	pentenyltetrazol			C6H10N4	CCCC=CC1=NNN=N1	GECJYLXQMRQGAZ-UHFFFAOYSA-N	No	1.5	138.091	0
53730586	SCHEMBL19309			C15H13N	C=CC=CC(=CC#N)C=CC1=CC=CC=C1	CNPMTFIIJOOTBN-UHFFFAOYSA-N	No	4.4	207.105	0
53687697	SCHEMBL5696555			C12H14N8O6	CON=NC1(C2=C(C1(N=NOC)N=NOC)C(=O)C=CC2=O)N=NOC	BLAGUIMGURIBCO-UHFFFAOYSA-N	No	2	366.104	0
53749899	NA			C19H30O5	CC1=C(C(=C(C(=C1O)OC)OC)O)C=CCCCCCCCCO	DAIXANOXBPTONE-UHFFFAOYSA-N	No	4.6	338.209	0
53974623	NA			C13H24NO4+	CCCC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C	JUAQYRSUSCWTQK-UHFFFAOYSA-O	No	1.5	258.171	1
53662785	BDBM50026604			C23H20N2O3S	C1=CC=C(C=C1)N2C(=C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4)O	AUMHDRMJJNZTPB-UHFFFAOYSA-N	No	4	404.119	0
53867278	cid_3333			C18H19Cl2NO4	CCOC(=O)C1=C(N=C(C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	HAQDEJPEAKWAAM-UHFFFAOYSA-N	No	3.7	383.069	0
53912839	SCHEMBL941476			C20H36N6O16S2	C(CC(=O)NC(CS)C(NCC(=O)O)(OC(=O)CNC(C(CS)NC(=O)CCC(C(=O)O)N)(OO)OO)OO)C(C(=O)O)N	IEZMYAFWHDZCAD-UHFFFAOYSA-N	No	-12.4	680.163	0
53692577	NA			C26H29NO2	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)CO)C3=CC=CC=C3	BOHBLDQOHZLCII-UHFFFAOYSA-N	No	6.6	387.22	0
53673980	SCHEMBL3909820			C3H6O4	C(C(=O)O)OCO	ZUCOIFUQBLMWEN-UHFFFAOYSA-N	No	-0.9	106.027	0
53997099	Genistein 4'-sulfate		HMDB0129972	C15H10O8S	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OS(=O)(=O)O	KIWWRRLFZKBEAL-UHFFFAOYSA-N	No	2.1	350.01	0
53764481	NA			C11H15N3O4	C1CN(C(=O)N2C1=NC=C2)C3CC(C(O3)CO)O	DKGALSINFDGMOW-QXFUBDJGSA-N	No	-0.6	253.106	0
53708475	(+/-) taxifolin			C15H12O7	C1=CC(=C(C=C1C2C(=O)C(C3=C(C=C(C=C3O2)O)O)O)O)O	BYVWXQRJRYELNP-UHFFFAOYSA-N	No	1.1	304.058	0
53732552	glyceryl methylmethacrylate			C8H14O4	CC=C(C)C(=O)OCC(CO)O	COWVTKXESNMNLF-UHFFFAOYSA-N	No	0	174.089	0
53835816	NA			C8H18N2O3S	CCCCS(=CCC(C(=O)O)N)(=O)N	GFOGRACHLXXZJN-SKKCEABJSA-N	No	-3.7	222.104	0
53945100	NA			C27H28N2O7	CC1=NC(=C(C(C1C(=O)OCCOC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC=CC3=CC=CC=C3)C	JANMZOSKBMPRLG-UHFFFAOYSA-N	No	3.9	492.19	0
53966203	NA			C6H13NO6	C(C(C(C(=O)C(CON)O)O)O)O	JOKLFPBREBVGMA-MCZAYYIJSA-N	No	-3.5	195.074	0
53992372	NA			C8H15NO6	CC(C(C(C(=O)C(=O)C(CO)O)N)O)O	KFTDHDXFEXLYOC-RBIOSCOISA-N	No	-3.5	221.09	0
53766232	SCHEMBL467412			C23H30N2O7	CCOC(=O)C(CCC1=CC=CC=C1)NC(C(=O)N2C3CCCC3CC2C(=O)O)C(=O)O	DLLRWMXFTBEUQP-VPAKFMSCSA-N	No	0.8	446.205	0
53864707	SCHEMBL2779193			C15H21N5O5	C1CC(C(C1)O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	GYWXTRVEUURNEW-IBCGMDAMSA-N	No	-0.1	351.154	0
53734373	SCHEMBL5665352			C21H32O3	CC12CCC3C(C1CCC2C(C)(O)O)CCC4=CC(=O)CCC34C	CQDDRCWMFJKFAQ-RABCQHRBSA-N	No	3.4	332.235	0
53843997	NA			C38H62O4	CCCCCC=CCC=CCC=CCC=CCCC(CCCCCC=CCC=CCCCCCCCC(=O)O)C(=O)O	GLBSLLDUEVFGRM-UHFFFAOYSA-N	No	12.5	582.465	0
53971328	NA			C46H58N10O5	CC1=C(C2=CC=CC=C2N1)CC(C(=O)NC(CC3=C(NC4=CC=CC=C43)C)C(=O)NC(CC5=C(NC6=CC=CC=C65)C)C(=O)NC(CCCCN)C(=O)NC(=O)CCCN)N	JRVAPFJIWBTXPA-MBUQBDBISA-N	No	3.5	830.459	0
53630044	NA			C8H11NO2	CCCCC=C(C#N)C(=O)O	BEXLXSRWUSGOOV-UHFFFAOYSA-N	No	2.1	153.079	0
53645676	NA			C15H22O2	CC1(CCCC2(C1CCC(=C2C=O)C=O)C)C	AJDMJBJWEHIWMK-DZGCQCFKSA-N	No	3.5	234.162	0
53987586	NA			C23H29NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC3C(CC4)O	KCPRJVDBLLJBMF-QMGRMYLDSA-N	No	-2	463.184	0
53900601	SCHEMBL14048695			C4H7NO2	CC(C(=O)C)N=O	HWVHPDJSBJNKCK-UHFFFAOYSA-N	No	-0.1	101.048	0
53659206	NA			C9H17NO2S	CC(CSCC(C=C)O)NC(=O)C	ASAJHVRYFQOWCG-VXNVDRBHSA-N	No	0.6	203.098	0
53863337	SCHEMBL724546			C26H41N3O5	CC(C)CC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N)C(=O)OCC1=CC=CC=C1	GXZZQHQQULSSDI-VABKMULXSA-N	No	4.5	475.305	0
53711283	SCHEMBL2454246			C13H21N3O8S	CC(C(=O)N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(C(=O)O)N)O	CAQPTAZCDUFISB-UHFFFAOYSA-N	No	-4.8	379.105	0
53711259	NA			C7H12N2O2	CC(C)C1=C(N(C(=O)N1)C)O	CAQGVUGDJBXEFW-UHFFFAOYSA-N	No	0.3	156.09	0
53632584	SCHEMBL10492407			C10H13FN2O6	CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)(O)F)O)O	AAMQKKOFDRAULR-LUTZJDGGSA-N	No	-1.6	276.076	0
53639661	NA			C22H26N2O3	COC1=CC=C(C=C1)CCCOC2=C(C=CC(=C2)OC)CCN3C=CN=C3	AFECTTFDXXXSCV-UHFFFAOYSA-N	No	4.1	366.194	0
53989634	NA			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)(O)O)C	KDYAGUJKSHQIPX-VBZPYMABSA-N	No	7.2	400.334	0
53864430	NA			C10H23NO7P+	CC(C(C(=O)COP(=O)(O)OCC[N+](C)(C)C)O)O	GYSNGCWFFHARKR-UHFFFAOYSA-O	No	-2.1	300.121	1
53864144	NA			C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	GYNWSIBKBBWJJW-QLAIDXIYSA-N	No	2.8	468.272	0
53714767	Glycine,N-(2-iodobenzoyl)-			C9H8INO3	C1=CC=C(C=C1)C(=O)NC(C(=O)O)I	CCZLNXBCKWTPEU-UHFFFAOYSA-N	No	1.6	304.955	0
53640302	nitrosoacetyl penicillamine			C7H12N2O4S	CC(C)(C(C(=O)O)NC(=O)CN=O)S	AFOSMOTUMBJSRC-RXMQYKEDSA-N	No	-0.4	220.052	0
53782680	NA			C6H12O6	C(C(C(C(=O)C(CO)O)O)O)O	DWJZKGYQNOQQEZ-DSDZBIDZSA-N	No	-3.3	180.063	0
53663988	SCHEMBL22393			C5H13O14P3	C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)O)O	AVHBSQDUYGGYIU-SOOFDHNKSA-N	No	-5.3	389.952	0
53710320	1H-pyrrole-2,5-diol			C4H5NO2	C1=C(NC(=C1)O)O	RDUFWJSALXDELV-UHFFFAOYSA-N	No	0.7	99.032	0
53970896	SCHEMBL527857			C12H21N3O6	CC(C(C(=O)OCC(C(=O)O)N)N)OC(=O)C1CCCN1	JRNLKKVYJLWPEI-XGEHTFHBSA-N	No	-3.9	303.143	0
53658517	NA			C25H15NO9	C1=CC(=C2C(=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)C(=O)ON6C(=CC=C6O)O	AROXVHWEMBAKAH-UHFFFAOYSA-N	No	4	473.075	0
53846434	SCHEMBL3603			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-UXDQRGNISA-N	No	5.1	416.329	0
53844580	SCHEMBL787892			C4H3NO4	C1(C(=O)C(=O)N1)C(=O)O	GLLOVWGUTGMBTA-SFOWXEAESA-N	No	-0.4	129.006	0
53865147	NA			C36H56O9	CCCCCCCCCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2(O)OC(=O)C)C)O)C=C(C4=O)C)O)CO	GZEKWAZRGVKHPP-FDWOLOKQSA-N	No	6.3	632.392	0
53995084	NA			C20H18O9	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OOCC(=O)O)OC)OC	KHNLMKJXQJBMMD-UHFFFAOYSA-N	No	2.7	402.095	0
53939867	2148-32-5			C12H17Cl2N3O6S	C(CC(=O)NC(CSC(=CCl)Cl)C(=O)NCC(=O)O)C(C(=O)O)N	IXARYIJEQUJTIZ-UHFFFAOYSA-N	No	-2.5	401.022	0
53627486	4765-EP2272537A2			C23H27F3N2OS	C1CN(CCN1CCC=C2C3C=C(C=CC3SC4=CC=CC=C42)C(F)(F)F)CCO	DTTVNHWDONBIKE-UHFFFAOYSA-N	No	3.6	436.18	0
53728951	NA			C6H14O12P2	C(C(C(C(=O)C(CO)OP(=O)(O)OP(=O)(O)O)O)O)O	CMMFKCGDTVYXTA-VPENINKCSA-N	No	-5.5	339.996	0
53701110	NA			C36H64O	CCCCCCCCCCCCCCCC(=O)CCCCC=CCC=CCC=CCC=CCCCCC	FAGIHOPFVRXEBT-UHFFFAOYSA-N	No	14.3	512.496	0
53882970	SCHEMBL1524466			C16H19N5O10S	C1=CC=C(C=C1)N(C(=O)C(CS)NC(=O)CCC(C(=O)O)N)C(C(=O)O)([N+](=O)[O-])[N+](=O)[O-]	HLCBHWSIBVFMEI-UHFFFAOYSA-N	No	-2.8	473.085	0
53725423	Cholesteryl butyrate			C31H52O2	CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	CKDZWMVGDHGMFR-XHHFHIMFSA-N	No	9.9	456.397	0
53750948	SCHEMBL868164			C23H29NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C(C(C(C(CO)O)O)O)O)OC3C(C=C4)O	DBBCLEDQXILLFB-ZKQHECLZSA-N	No	-2.2	463.184	0
53976177	NA			C27H44O3	CC(CC(CC(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JVBPQHSRTHJMLM-ITYRIMEISA-N	No	5	416.329	0
53864141	SCHEMBL3364568			C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	GYNWSIBKBBWJJW-BEXAMQCYSA-N	No	2.8	468.272	0
53748487	SCHEMBL2016033			C12H22O11	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O	CZMRCDWAGMRECN-FBXJDJJESA-N	No	-3.7	342.116	0
53711282	SCHEMBL443465			C13H21N3O8S	CC(C(=O)N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(C(=O)O)N)O	CAQPTAZCDUFISB-KKMMWDRVSA-N	No	-4.8	379.105	0
53823588	4-diaminobutyric acid			C4H10N2O2	C(CC(=O)O)C(N)N	OWSRLHPWDZOHCR-UHFFFAOYSA-N	No	-3.9	118.074	0
53849609	SCHEMBL1683232			C20H37N3O4	CCCCC(C=O)N(C(=O)C)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N	GOVKMYNMVXJDQS-BZSNNMDCSA-N	No	2.7	383.278	0
53762083	NA			C20H32O3	CCCCCC1C(O1)CCCCCCC=CC=CC=CC(=O)O	DIPMBEXJASNVAC-UHFFFAOYSA-N	No	6.2	320.235	0
53754420	serine-glyoxylate			C5H7NO5	C(C(C(=O)O)N)OC(=O)C=O	DDJZHSIJBRDBFD-VKHMYHEASA-N	No	-3.6	161.032	0
53892480	2-(N,N'-diaminocarbamimidamido)acetic acid			C3H9N5O2	C(C(=O)O)N(C(=NN)N)N	HRLLBWIAWUMBRH-UHFFFAOYSA-N	No	-3.8	147.076	0
53848161	SCHEMBL3367052			C24H40N2O2	CCN(CC)C(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)N4C)C)C	GNWBLLYJQXKPIP-TUYYNPFZSA-N	No	4.1	388.309	0
53725334	SCHEMBL11457936			C6H8O6	C(CC(=O)C(=O)O)C(C(=O)O)O	CKCHCUYDYSLUIK-UHFFFAOYSA-N	No	-1.1	176.032	0
53816682	NA			C16H16O5	CC(C)C=CC(=O)C1=C(C2=C(C=CC(=C2C(=C1)O)O)O)O	FSWBAMMIGFKJBV-UHFFFAOYSA-N	No	4.1	288.1	0
53775225	9,12-Octadecadieneperoxic acid, (Z,Z)-			C18H32O3	CCCCCC=CCC=CCCCCCCCC(=O)OO	DRKSTAFYCRUMEE-UHFFFAOYSA-N	No	6.4	296.235	0
53896993	SCHEMBL7425			C28H38FO10P	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)OP(=O)(O)O)C)C)OC(=O)CC	HUJJZFWXJZCARH-XFWKCVGLSA-N	No	2.5	584.219	0
53670609	NA			C19H26O3	CC12CCC3C(C1CCC2=O)CCC4C3(CC(=O)C(=O)C4)C	AZRFWGOJJZOQTE-QACQZFMZSA-N	No	2.8	302.188	0
53686030	NA			C27H44O3	CC(C)C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	BJYLYJCXYAMOFT-BUIDAAECSA-N	No	5.3	416.329	0
53731202	NA			C16H22N5O19P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(=O)CC(CC(=O)O)(C(=O)O)O)O	CNZRZDCVTWGBOP-MJZXCKKZSA-N	No	-6.9	681.012	0
53747325	SCHEMBL970748			C19H34N4O10	CC(CN(C(CC(C(=O)C)C(=O)O)C(=O)N)C(=O)C(C)N)OC1C(C(OC(C1O)CO)O)N	CYSVPASRUZFCNI-KEJGHTQVSA-N	No	-6.4	478.227	0
53918415	formhydroxamic acid oxime			CH4N2O2	C(=NO)NO	MTVPQMLQHSKSDA-UHFFFAOYSA-N	No	-0.1	76.027	0
53782531	hydroxyethyl methacrylic acid			C6H10O3	CC(=CCCO)C(=O)O	DWHJJLTXBKSHJG-UHFFFAOYSA-N	No	0.2	130.063	0
53841759	SCHEMBL2185656			C15H13NO6	C1=CC(=O)C(=CC1=O)C(=O)C(CC2=CC(=C(C=C2O)O)O)N	GJPCRIWCUFGVDE-JTQLQIEISA-N	No	-0.1	303.074	0
53949795	NA			C15H22N2O18P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)OC(=O)C(=O)C(C(C(CO)O)O)O)O	JDOWUZNSCPCHNG-OYSKCNLFSA-N	No	-7.1	580.034	0
53880847	SCHEMBL362886			C12H8Cl2O2S	C1=CC=C(C=C1)S(=O)(=O)C2=C(C(=CC=C2)Cl)Cl	HJQZIZJHLOMWJD-UHFFFAOYSA-N	No	4	285.962	0
53749880	NA			C15H26	CC(CCC=C(C)CCC=C(C)C)C=C	YSNRTFFURISHOU-UHFFFAOYSA-N	No	6	206.203	0
53757375	Zaragozic acid A trisodium salt			C35H46O14	CCC(C)CC(C)C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)O	DFKDOZMCHOGOBR-UHFFFAOYSA-N	No	4.9	690.289	0
53980891	NA			C10H12O4	COC1CC(C=CC1=O)C=CC(=O)O	JYEFAZDBHWGXHI-UHFFFAOYSA-N	No	0.7	196.074	0
53668910	1,1-diphenylhexatriene			C18H16	C=CC=CC=C(C1=CC=CC=C1)C2=CC=CC=C2	AYOFRULTZJKQEA-UHFFFAOYSA-N	No	5.9	232.125	0
53877409	SCHEMBL716190			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-GWALTBNUSA-N	No	3.7	461.335	0
53889417	NA			C18H20N2O5	CC(C(=O)N(C1=CC2=CC=CC=C2C=C1)C(CCC(=O)O)C(=O)O)N	HPKYNEZNHPFKGT-NHYWBVRUSA-N	No	-0.8	344.137	0
53851416	BDBM85776			C31H27NO4	CCOC(=O)C1C(C(=C(N=C1C)C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C#CC4=CC=CC=C4	GQCIGLRUTYVQRP-UHFFFAOYSA-N	No	5.6	477.194	0
53744376	SCHEMBL497918			C19H29BrO2	CC12CCC(CC1CCC3C2CCC4(C3CC(C4=O)Br)C)O	CWVMWSZEMZOUPC-IAIOGXHASA-N	No	4.6	368.135	0
53984673	SCHEMBL1014662			C20H30N2O4	CC(C)CC(C=O)N(C(=O)C(CC(C)C)N)C(=O)OCC1=CC=CC=C1	KAQRQXCMMFHWRD-ROUUACIJSA-N	No	3.5	362.221	0
53796455	NA			C36H70O	CCCCCCCCC=CCCCCCCCCOCCCCCCCCC=CCCCCCCCC	FFJCNSLCJOQHKM-UHFFFAOYSA-N	No	15.9	518.543	0
53754811	NA			C21H22O6	CC(=CC=C(C1=C(C2=C(C=CC(=C2C(=C1)O)O)O)O)OC(=O)C=C(C)C)C	DDRHVBQZFCMBIB-UHFFFAOYSA-N	No	6.1	370.142	0
53997671	BDBM50333779			C14H16N4O3+2	C1=C[N+](=CC=C1CN=O)COC[N+]2=CC=C(C=C2)CN=O	KJGQDOYSFATUHG-UHFFFAOYSA-N	No	0.3	288.122	2
53734048	NA			C7H6O3	C1=CC(=CC(=O)C=C1O)O	CPXFBGBTVDGTBZ-UHFFFAOYSA-N	No	0.3	138.032	0
53657220	NA			C25H34N2O8	CCCOCCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCCOCCC)C2=CC(=CC=C2)[N+](=O)[O-]	AQSVPVSOLRMDQI-UHFFFAOYSA-N	No	3.4	490.232	0
53894146	N-Acetylleucylnorleucinal			C14H26N2O3	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C	HSNXCLHYFKKLBE-STQMWFEESA-N	No	2	270.194	0
53907901	SCHEMBL154982			C8H16N2O4	C(CCN)CC(C(=O)OCC(=O)O)N	IBQZIPBWWJOUDZ-LURJTMIESA-N	No	-3.3	204.111	0
53682327	SCHEMBL7713203			C10H10O3	COC1=C(C=CC(=C1)CC=C=O)O	IXCPPVIBFYXCOD-UHFFFAOYSA-N	No	1.6	178.063	0
53796367	5-(6-AMINOPURIN-9-YL)-2-METHYLTETRAHYDROFURAN-3-OL			C10H13N5O2	CC1C(CC(O1)N2C=NC3=C2N=CN=C3N)O	FFHPXOJTVQDVMO-YFBHCESUSA-N	No	-0.1	235.107	0
53867277	93R			C18H19Cl2NO4	CCOC(=O)C1=C(N=C(C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	HAQDEJPEAKWAAM-AWKYBWMHSA-N	No	3.7	383.069	0
53753909	NA			C20H30O3	C1CC2CCC3CC4C(C5C3C2C(C1)CC5)C6C(O6)C(C4O)O	ZHJDOAVXLHTZRS-UHFFFAOYSA-N	No	3.8	318.219	0
53891632	63934-46-3			C6H7N3O	C1CN2C(=CC=NC2=O)N1	HQWGNSPBQFGZQD-UHFFFAOYSA-N	No	-0.6	137.059	0
53882687	SCHEMBL9051068			C28H44O2	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	HKXBNHCUPKIYDM-BKNVKKFHSA-N	No	6.3	412.334	0
53735535	NA			C17H21NO5	C[N+]1(C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC)[O-]	CQWXYUZZXCRUDE-UHFFFAOYSA-N	No	1.7	319.142	0
53952658	NA			C27H42O4	CC(CCCC(CO)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	JFMWLUOIZFOBMG-NNWQCNCGSA-N	No	5.8	430.308	0
53885821	1-O-phospho-l-tyrosine			C9H12NO6P	C1=CC(=CC=C1CC(C(=O)OP(=O)(O)O)N)O	HNBADEJIOZMPLD-QMMMGPOBSA-N	No	-3.1	261.04	0
53722445	229018-17-1			C13H16N2O3	CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)O	CIEAUFSGHUWAMC-UHFFFAOYSA-N	No	1.6	248.116	0
53643718	NA			C7H7NO4	C=CC(=O)ON1C(=CC=C1O)O	AHVIUSRMRBCEEO-UHFFFAOYSA-N	No	1.4	169.038	0
53673817	NA			C25H36O8	CC12CCC3C(C1CCC2OC(=O)C(=O)C(C(C(CO)O)O)O)CCC4=CC(=O)CCC34C	BBSPGUQRSRCALP-HYTSGEPCSA-N	No	1.2	464.241	0
53646190	NA			C20H32	CC1CC23CCC4C(C=CCC4(C2CCC1C3)C)(C)C	AJMOAIFBRXSMBT-UQZPWQSVSA-N	No	7.2	272.25	0
53779047	SCHEMBL342279			C26H42O4	CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O	DTXXSJZBSTYZKE-GVOPJWRYSA-N	No	3.5	418.308	0
53941555	SCHEMBL1271767			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCCC4O)C)C	IYDDNBNPULHLAU-SBFSCBGISA-N	No	8.6	386.355	0
53851754	SCHEMBL357547			C20H32O3	CCCCCC(CCCCCC=CC=CC=CC=CC(=O)O)O	GQHZVWMHPQXBIA-IBGZPJMESA-N	No	6	320.235	0
53901580	gamma-Glutamylacetamide			C7H12N2O4	C(CC(=O)CC(=O)N)C(C(=O)O)N	HXMDSTNKNJXOSS-YFKPBYRVSA-N	No	-4.3	188.08	0
53657791	SCHEMBL24387			C8H9O9PS	COC1=C(C=CC(=C1)C(=O)S(=O)(=O)O)OP(=O)(O)O	ARBWFKBMXJNIEZ-UHFFFAOYSA-N	No	-1.1	311.97	0
53685794	NA			C12H23NO10	CC(C(C(C(C(=O)C(=O)C(C(C(C(CO)O)O)O)N)O)O)O)O	BJUAGLWLMSGOCF-AZFCKWEPSA-N	No	-5.9	341.132	0
53886988	NA			C10H7Cl2NO2	C1=C(N(C(=C1)O)C2=CC(=CC(=C2)Cl)Cl)O	HNVSYVKTRLKRRZ-UHFFFAOYSA-N	No	3.5	242.985	0
53720774	NA			C11H10N2O6	C1=CC(=O)N(C1=O)CCC(=O)ON2C(=CC=C2O)O	CHCLKPFJMCKMJZ-UHFFFAOYSA-N	No	0	266.054	0
53864143	SCHEMBL6151202			C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	GYNWSIBKBBWJJW-PBFPGWCTSA-N	No	2.8	468.272	0
53791447	SCHEMBL123041			C12H24N2O6S2	C1CCC(CC1)N(N(C2CCCCC2)S(=O)(=O)O)S(=O)(=O)O	FCCZXFFYLBXDHU-UHFFFAOYSA-N	No	1.6	356.108	0
53925743	SCHEMBL1331715			C8H10O3	C1=CC=C(C=C1)C(CO)(O)O	INQYNKUJEXCPNR-UHFFFAOYSA-N	No	-0.4	154.063	0
53641400	NA			C45H76O2	CCCCCC=CCC=CCCCCCCC(C1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)C(=O)O	AGHDIMIMJDVNTH-QXVUZGBMSA-N	No	16.2	648.585	0
53952422	NA			C11H13N3O5	C#CC1(C(OC(C1O)N2C=CC(=NC2=O)N)CO)O	JFIWEPHGRUDAJN-GBDDODFYSA-N	No	-2.7	267.086	0
53862142	SCHEMBL1369595			C39H57N7O14	CC(C)CC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC3=CC=C(C=C3)O)N	GXFOELVLPNGXIW-JDHAPEHKSA-N	No	-2.2	847.396	0
53670720	SCHEMBL5724164			C16H19N5O10S	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(C(=O)O)N	AZTCCYQENPNHRX-QVDQXJPCSA-N	No	-3.1	473.085	0
53952828	55268-75-2			C16H16N4O8S	CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	JFPVXVDWJQMJEE-YGRLFVJLSA-N	No	-0.2	424.069	0
53665743	SCHEMBL4747259			C26H42O4	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(OC(C3=C)O)O)C	AWLFVVUAPMKIFK-CBRIWYOSSA-N	No	4.8	418.308	0
53968379	869-02-3			C8H11NO2	CC(C)CC=C(C#N)C(=O)O	JPWITCRJVNDZOC-UHFFFAOYSA-N	No	1.8	153.079	0
53687552	SCHEMBL2010311			C30H48O2	CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C	UKAIYBGRLWQHDQ-IKDUUORUSA-N	No	8.1	440.365	0
53787393	SCHEMBL7878			C8H17N3	CCN=C=NCCC(C)(C)N	DZMACVLKIPJSDJ-UHFFFAOYSA-N	No	1.5	155.142	0
53938240	NA			C28H43NO2	CCCCCC=CCC=CCC=CCC=CCCCCNCCC1=CC(=C(C=C1)O)O	IVYCKYKAALRNPG-UHFFFAOYSA-N	No	8	425.329	0
53867391	NA			C11H12O3	C1CCC(=O)OC2=C(C=C(C1)C=C2)O	HASACTZYOHWROP-UHFFFAOYSA-N	No	2.2	192.079	0
53832739	NA			C34H66O	CCCCCCCCCCCCCCCCC(CCCCCCC=CCCCCCCCC)C=O	XHLSSYAPLXBRJF-UHFFFAOYSA-N	No	15.7	490.511	0
53791879	SCHEMBL409063			C12H19N2+	CC1CNCC[N+]1(C)C2=CC=CC=C2	FCKMQJHOWVUXIW-UHFFFAOYSA-N	No	1.6	191.155	1
53802222	SCHEMBL739001			C30H21I7N2O7	C1=CC(=CC=C1CC(C(=O)O)(N(I)I)I)OC2=CC=C(C=C2)OC(=O)C(CC3=CC(=C(C(=C3)I)OC4=CC(=C(C(=C4)I)O)I)I)N	FJFUEYVSPAXQKV-QCDSWUKFSA-N	No	7	1409.466	0
53991452	NA			C14H19N3O8S2	C1C2C(C(S1)CCCC(C(=O)O)(N3C(=CC=C3O)O)S(=O)(=O)O)NC(=O)N2	KFEDNWHOCKNULX-ROCTVOAFSA-N	No	-0.2	421.061	0
53782703	D-xylo-3-Hexulose			C6H12O6	C(C(C(C(=O)C(CO)O)O)O)O	DWJZKGYQNOQQEZ-WISUUJSJSA-N	No	-3.3	180.063	0
53712554	SCHEMBL472187			C15H8I7NO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)(N(I)I)I	CBLZLELFXHMMPC-HNNXBMFYSA-N	No	4.7	1154.377	0
53644576	NA			C38H66O2	CCCCCCCCCCCCCCCCCC(=O)C(CCC=CCC=CCC=CCC=CCCCCC)C=O	ZSYCDDROZZIDOC-UHFFFAOYSA-N	No	14.6	554.506	0
53842205	NA			C8H16N2O5	C(CCNCC(=O)O)CC(C(=O)O)NO	GJXGDKWADKOZQU-LURJTMIESA-N	No	-5.4	220.106	0
53904688	SCHEMBL1372391			C9H18N2O4	CC(C)CC(C(=O)O)(N)NC(C)C(=O)O	HZOQMZBZPWLKIO-IMTBSYHQSA-N	No	-4.5	218.127	0
53783263	NA			C4H4ClNO2	C1=C(N(C(=C1)O)Cl)O	DWSZMYDYWCPLHQ-UHFFFAOYSA-N	No	1.7	132.993	0
53919758	NA			C3H8O6P+	C(C(C(=O)[P+](O)(O)O)O)O	CUZWPZPXTRQPAT-UHFFFAOYSA-N	No	-3	171.006	1
53779046	NA			C26H42O4	CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O	DTXXSJZBSTYZKE-DKZKEILBSA-N	No	3.5	418.308	0
53798838	NA			C8H10N2O	C1=CC=C(C=C1)CN=CNO	FGYMXZWDWVPLBZ-UHFFFAOYSA-N	No	0.8	150.079	0
53777337	SCHEMBL3020051			C23H29NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)OC6C(C(C(C(O6)C(=O)O)O)O)O	DSUSABDLTYJUKQ-FJUCOFCUSA-N	No	-1.8	463.184	0
53966419	NA			C4H5NO5S	C1=C(NC(=C1S(=O)(=O)O)O)O	SANLSAHWXLNYEU-UHFFFAOYSA-N	No	0	178.989	0
53927195	NA			C26H35F2NO7	CCCOCCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCCOCCC)C2=CC=CC=C2OC(F)F	IOPUIKVLBKXZQN-UHFFFAOYSA-N	No	4.4	511.238	0
53679479	NA			C6H12O5S	C(C(C(C(=O)C(CS)O)O)O)O	BFOYRAVBWYFILE-MROZADKFSA-N	No	-2.3	196.041	0
53898474	NA			C23H42N4O10	CCCCOC(=O)C(CCC(=O)N)N(CC(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)C(=O)C(C)N	HVLAPOHVXPNCCQ-HANSMVGDSA-N	No	-2.2	534.29	0
53834929	SCHEMBL1164514			C13H12Cl2N2	C1=CC=C(C=C1)N(CN(C2=CC=CC=C2)Cl)Cl	GEZRBIZVDOTXPX-UHFFFAOYSA-N	No	5.3	266.038	0
53773517	NA			C20H30O3	C1CCC2C(C1)C3CCC4CCC(C5C4C3C6C2OC6C5O)O	YRDJOJIHGBAXSA-UHFFFAOYSA-N	No	3.5	318.219	0
53716604	SCHEMBL8487			C6H11FO5	C(C(C(C(CO)O)O)O)C(=O)F	CEGXZKXILQSJHO-KODRXGBYSA-N	No	-2.4	182.059	0
53678734	SCHEMBL1270385			C13H20N2O4S	CCCCNC(=O)N(CO)S(=O)(=O)C1=CC=C(C=C1)C	BFBJRMADQFCOCV-UHFFFAOYSA-N	No	1.7	300.114	0
53889428	NA			C8H8O5	C(C=C=O)C(=O)CC(=O)CC(=O)O	ANCXPELGHSFMFE-UHFFFAOYSA-N	No	-0.1	184.037	0
53759423	SCHEMBL425421			C9H10F2N2O5	C1C(C(OC1N2C=CC(=O)NC2=O)C(O)(F)F)O	DGVFFRFCTNNUCI-JHYUDYDFSA-N	No	-0.9	264.056	0
53848234	SCHEMBL232138			C9H16N6O3	CC(C(C1=CN=C2C(=N1)NC(NC2(N)O)N)O)O	GNXIVRDEGQVHRW-UHFFFAOYSA-N	No	-4	256.128	0
53845401	SCHEMBL10624679			C9H8N2OS	C1=CC=C(C=C1)C2=C(NC(=S)N2)O	UBVLODSYTZNNFR-UHFFFAOYSA-N	No	1.2	192.036	0
53953657	NA			C13H16N2O	CC1C2C(CC=N1)C3=C(N2)C=C(C=C3)OC	JGDYCKKFUHBOJN-UHFFFAOYSA-N	No	1.3	216.126	0
53763793	NA			C13H24N4O2S	CCCNNC(=O)CCCCC1C2C(CS1)NC(=O)N2	DJTWKXHAIYSCFA-NHCYSSNCSA-N	No	0.7	300.162	0
53946382	NA			C14H14O8P2	C1=CC(=CC=C1C=CC2=CC=C(C=C2)OP(=O)(O)OP(=O)(O)O)O	JBIKMXYJLAMOJT-UHFFFAOYSA-N	No	1.1	372.016	0
53973759	NA			C5H12N2O3S	CS(=CCC(C(=O)O)N)(=O)N	JTLBOCIRURPVQN-DPVSGNNYSA-N	No	-5	180.057	0
53741438	NA			C15H26O12	CC(=O)COCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	CUVSMEIZXGWDTJ-UEZCKYPQSA-N	No	-4	398.142	0
53997887	SCHEMBL465799			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-NXVIQCKUSA-N	No	6	412.334	0
53740616	74391-67-6			C18H32O3	CCCCCCCCCC(CCCC=CC=CC(=O)O)O	CUHJQOVOXFVMSQ-UHFFFAOYSA-N	No	5.7	296.235	0
53784172	NA			C4H5NO6S	C1=C(N(C(=C1S(=O)(=O)O)O)O)O	DXIHLEIENMRHAA-UHFFFAOYSA-N	No	0	194.984	0
53795199	SCHEMBL4262451			C12H29NO6P2	CC(C)N(C(C)C)P(=O)(OC(C)C)OP(=O)(O)OC(C)C	FEOZJNALVSCKHP-UHFFFAOYSA-N	No	1.8	345.147	0
53672111	NA			C10H15N5O11P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OO)O)O	BAPPJELIEZOZQI-KQYNXXCUSA-N	No	-4.6	443.024	0
53699104	SCHEMBL236396			C5H15NOP+	C[N+](C)(C)CCOP	BSQJJBWZWJTFEO-UHFFFAOYSA-N	No	0	136.089	1
53711230	SCHEMBL2782827			C20H38N6O4	CC(C)CC(C(=O)NC(CC(C)C)C(=O)N(C(CCCN=C(N)N)C=O)C(=O)C)N	CAPQIPCOXIUZHG-ULQDDVLXSA-N	No	0.1	426.295	0
53856678	SCHEMBL6015189			C10H14NO8+	C1CC1(C(=O)O)[N+](CC(=O)O)(CC(=O)O)CC(=O)O	JLCCNMQFHHSYPK-UHFFFAOYSA-O	No	-1	276.072	1
53888654	SCHEMBL7449250			C28H22O7	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)OC(=O)C4=CC=CC=C4OC(=O)C	HOXVLYDCRDAPNI-UHFFFAOYSA-N	No	4.2	470.137	0
53862703	NA			C44H83NO7P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OCCCCC=CCC=CCC=CCC=CCCCCC	GXOSUJYIPVUATO-VZUYHUTRSA-O	No	13.1	768.591	1
53702456	NA			C23H20N2O4S	CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)CC4=C(NC(=O)S4)O	BUWFKENPFXXWGV-UHFFFAOYSA-N	No	4.1	420.114	0
53716113	NA			C34H64O2	CCCCCCCCCCCCCCCC(=O)C(CCCCCCC=CCCCCCCCC)C=O	FEDQDJFDKUXYIO-UHFFFAOYSA-N	No	14.5	504.491	0
53754339	NA			C36H64O2	CCCCCCCCC=CCCCCCCCC(=O)C(CCCCCCC=CCC=CCCCCC)C=O	IDWJYMIQHHLTHF-UHFFFAOYSA-N	No	13.9	528.491	0
53713968	NA			C7H16O6	CC(C(C(C(C(CO)O)O)O)O)O	CCLARULDIPFTCP-XUVCUMPTSA-N	No	-2.7	196.095	0
53966956	NA			C3H9NO2S2	C(CS)C(N)S(=O)O	JOXUBWKEJVADRL-VKHMYHEASA-N	No	-0.8	155.007	0
53830932	NA			C9H8N2O7	C1=C(N(C(=C1)O)OC(=O)ON2C(=CC=C2O)O)O	GCJMLPAIVSMUEG-UHFFFAOYSA-N	No	1.9	256.033	0
53980430	NA			C16H20O6	CCC(CCCC(=O)O)CC1=CC=CC(=C1C(=O)O)C(=O)O	JXWUQOMLQBBQNR-UHFFFAOYSA-N	No	3	308.126	0
53710047	NA			C12H18O11	C(C1C(C(C(C(O1)OC2C(OC(=O)C2=O)C(CO)O)O)O)O)O	BZWPGRLVTXZIGY-AAWATCRGSA-N	No	-3.7	338.085	0
53842087	NA			C20H32O3	CCCCCCCCCCCCCC=C1C(=CC=CC(=O)O)O1	GJUVRJBFSQJSIE-UHFFFAOYSA-N	No	7.5	320.235	0
53942679	NA			C8H6N4O6	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=NCC(=O)O	IYXVEQWERRSQCR-UHFFFAOYSA-N	No	1.4	254.029	0
53794620	SCHEMBL1003560			C18H20N2O4	C1=CC=C(C=C1)CC(C(=O)OC2=CC=C(C=C2)CC(C(=O)O)N)N	FEFCOLGURZACFM-HOTGVXAUSA-N	No	-0.6	328.142	0
53780302	SCHEMBL4962439			C51H84O5	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(C)C5CCC6C5(C(CC7C6C(CC8C7(CCC(C8)O)C)O)O)C)C)C	DUUAJBLQYFHGIZ-MFNAKBAFSA-N	No	12.9	776.632	0
53715693	NA			C16H20N2O10	C1=CC(=C(C(=C1C(C(=O)O)NCCC(=O)O)O)O)C(C(=O)O)NCCC(=O)O	CDQCAKCDBNCZRU-UHFFFAOYSA-N	No	-4.9	400.112	0
53952553	NA			C12H16N2O6	C1=CC(=CN=C1)C(=O)OCC(CO)(CO)NCC(=O)O	JFLBRZUQJBCKNT-UHFFFAOYSA-N	No	-3.6	284.101	0
53924647	SCHEMBL10445470			C47H76O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	IMXSFYNMSOULQS-HWAAVFJSSA-N	No	15.6	672.585	0
53801146	NA			C36H64O4	CCCCCCCCC=CCCCCCCC(CCCCCC=CCC=CCCCCCCCC(=O)O)C(=O)O	FIMSWIYKMHXCEM-UHFFFAOYSA-N	No	13.5	560.48	0
53725518	SCHEMBL2774568			C10H15NO2	CC(CC1=CC(=CCC1)C(=O)O)N	CKFQPDDCWQIPRY-SSDOTTSWSA-N	No	-1.6	181.11	0
53920484	NA			C19H16N4	C1=CC=C(C=C1)C(N=NC2=CC=CC=C2)N=NC3=CC=CC=C3	IKCFPZHOOZZOBA-UHFFFAOYSA-N	No	5.7	300.137	0
53864142	NA			C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)OC5C(C(C(C(O5)C(=O)O)O)O)O	GYNWSIBKBBWJJW-NDGTUYFXSA-N	No	2.8	468.272	0
53718746	Arginine phosphoric anhydride			C6H15N4O5P	C(CC(C(=O)OP(=O)(O)O)N)CN=C(N)N	CFTKFAWVIMCILT-BYPYZUCNSA-N	No	-5.5	254.078	0
53896498	NA			C7H7NO4	C=CC(=O)OC1=C(NC(=C1)O)O	HUBDBBBGXNEHBE-UHFFFAOYSA-N	No	1	169.038	0
53939522	NA			C10H20O9	CC(C(C(C(C(=O)C(C(C(CO)O)O)O)O)O)O)O	IWVGVRYMNNLIKH-GAMOQTPGSA-N	No	-4.7	284.111	0
53644938	NA			C10H8OS3	CC=CC1=CC=C(C(=S)C1=S)OC=S	AIQOPQLHNJRCLV-UHFFFAOYSA-N	No	3.2	239.974	0
53705711	SCHEMBL4603634			C10H18O7	CCCC(=O)OC(C=O)C(C(C(CO)O)O)O	BXAQNHFTTNOHMK-BKFJMODKSA-N	No	-2	250.105	0
53949744	SCHEMBL81043			C20H18O7	COC1=C(C=CC(=C1)C=CC(=O)OC2=C(C=C(C=C2)C=CC(=O)O)OC)O	JDNZEEYKOHVXRQ-UHFFFAOYSA-N	No	3.3	370.105	0
53664056	SCHEMBL2405127			C4H14N4O6S2	C(CC(N)(N)OS(=O)(=O)N)COS(=O)(=O)N	AVICOIBVSNHYHT-UHFFFAOYSA-N	No	-3.4	278.035	0
53835384	amino beta-hydroxybutyrate			C4H9NO3	CC(CC(=O)ON)O	GFHCARJSJOPGTJ-UHFFFAOYSA-N	No	-0.9	119.058	0
53922620	NA			C20H32O3	CCCCCCCCCCCC=CC=CC(=O)C=CCC(=O)O	ILNUTMKQMUMBTE-UHFFFAOYSA-N	No	6.6	320.235	0
53721525	NA			C25H16Cl2O9	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC=C(C(C5(C(=O)O3)Cl)Cl)C(=O)O	CHPAFXFYMZBNAY-UHFFFAOYSA-N	No	3.1	530.017	0
53670340	NA			C25H48NO5+	C[N+](C)(C)CC(CC(=O)O)OC(=O)C=CCCCCCCCCCCCCCCCO	AZMWQTDFWBCEIJ-UHFFFAOYSA-O	No	6.4	442.353	1
53842706	SCHEMBL13624535			C7H8O2	C(C=CC=CC=O)C=O	GKGBNVMGECNYAN-UHFFFAOYSA-N	No	0.2	124.052	0
53653827	SCHEMBL584027			C5H9Cl2N3	C1=NC(C(N1)(CCN)Cl)Cl	AOMXRBKGVONEEE-UHFFFAOYSA-N	No	-0.1	181.017	0
53941700	NA			C7H9NO4	CCC(=O)ON1C(=CC=C1O)O	SYFIYOAVURZNBD-UHFFFAOYSA-N	No	1.3	171.053	0
53887443	NA			C43H74O2	CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	HODJWNWCVNUPAQ-DVQNJVTISA-N	No	15.5	622.569	0
53791873	NA			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-RMELVZIDSA-N	No	5	416.329	0
53892969	NA			C60H113N3O11S	CCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCC)C(CCCC(=O)NC(CSCC(CO)O)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)C(=O)CCCCCCCCCCCCCCC	HRTXGVBAJRKYSZ-RFSMRJHLSA-N	No	15.8	1083.81	0
53902524	NA			C12H12N2O6	C1=CC(=O)N(C1=O)CCCC(=O)ON2C(=CC=C2O)O	HYCCOQQEYYMISK-UHFFFAOYSA-N	No	0.4	280.07	0
53958243	NA			C16H23N2O7+	C[N+]1(CCCC1C2=CN=CC=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	IQBZLXMLDRESRS-NBUIANMISA-O	No	-0.6	355.151	1
53865495	SCHEMBL8857031			C5H9FO5	C(C1C(C(C(O1)O)(O)F)O)O	GZKFUSFRHJAQTK-AIHAYLRMSA-N	No	-1.7	168.043	0
53959340	3-(1-Propenyl)phenol			C9H10O	CC=CC1=CC(=CC=C1)O	KNKURLNQYHFGOQ-UHFFFAOYSA-N	No	2.8	134.073	0
53744379	SCHEMBL497917			C19H29BrO2	CC12CCC(CC1CCC3C2CCC4(C3CC(C4=O)Br)C)O	CWVMWSZEMZOUPC-YCXVVVTFSA-N	No	4.6	368.135	0
53804033	NA			C27H44O3	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)(O)OO)C	FKKKYHFWNPSFNS-OSPWLRQZSA-N	No	7.2	416.329	0
53650329	NA			C13H14N4O2+2	C1=CC=[N+](C(=C1)CN=O)C[N+]2=CC=CC=C2CN=O	AMFNIMNZUMNMAC-UHFFFAOYSA-N	No	0.6	258.112	2
53688327	phenyl ethyl malonamide			C11H14N2O2	CCN(C1=CC=CC=C1)C(=O)CC(=O)N	BLLTVCOWSFYXPC-UHFFFAOYSA-N	No	0.7	206.106	0
53767586	NA			C20H32O3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OO	DMIZOMNOESDTFZ-UHFFFAOYSA-N	No	6.1	320.235	0
53680897	SCHEMBL15048747			C20H30O3	CCCCCCCCC(C=CC=CC=CC=CC=CC(=O)O)O	BGNYXRDYZRBOGP-UHFFFAOYSA-N	No	5.9	318.219	0
53838611	NA			C10H16O10	CC(C(=O)OC(C(C=O)OC(=O)O)C(C(CO)O)O)O	GHLXPZLQMUMEMA-DRIAHNDOSA-N	No	-2.5	296.074	0
53647430	NA			C36H62O2	CCCCCCCCCCCCCCCC(=O)C(CCC=CCC=CCC=CCC=CCCCCC)C=O	SUWANRLIRATJLP-UHFFFAOYSA-N	No	13.5	526.475	0
53956107	NA			C18H28O	C1CCC2C(C1)CCC3C2CCC4(C3CCC4)C=O	JHTKIQSWDZLEBG-MHJRRCNVSA-N	No	5.5	260.214	0
53696240	SCHEMBL42853			C20H34O8	CCCCC(CCCC)(CCCC)C(=O)OC(=O)CC(CC(=O)O)(C(=O)O)O	BQSWYCABZMHFIP-UHFFFAOYSA-N	No	3.8	402.225	0
53785275	CHEMBL3544597			C26H32O8	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	DYBBEZHAELJFKW-RYOJVZDYSA-N	No	2.1	472.21	0
53637453	NA			C16H22O7	CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O	ADQJSAVCKZSGMK-AKFOCJAPSA-N	No	1.5	326.137	0
53702479	SCHEMBL2482058			C9H17N3O5	CC(C(C(=O)O)N)OC(=O)C(CCC(=O)N)N	BUWNPLBPFBHBJI-ZDLURKLDSA-N	No	-4.7	247.117	0
53640588	SCHEMBL6263387			C8H16N2O4	CC(C)C(C(=O)OCC(C(=O)O)N)N	AFTJPZMHWOIQLJ-WDSKDSINSA-N	No	-3	204.111	0
53675050	NA			C10H20N4O3	C1CC(NC1)(C(=O)C(CCCCN)N)[N+](=O)[O-]	BCONVWWTUIHBDX-PEHGTWAWSA-N	No	-0.8	244.154	0
53710490	NA			C10H18O10	C(C(C(C(C1C(C(C(C(O1)(C=O)O)O)O)O)O)O)O)O	CADIILADFWXZNM-UHFFFAOYSA-N	No	-4.6	298.09	0
53863721	NA			C17H15N3O6S2	COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC=CC=C3[N+](=O)[O-])OC	GYGLYMXNINCEIV-UHFFFAOYSA-N	No	3.2	421.04	0
53800913	NA			C12H26N2O7	C(CCN)CC(C(=O)OCC(C(C(C(CO)O)O)O)O)N	FIIUIDCUJHFJJQ-YUIALVRMSA-N	No	-3.8	310.174	0
53926842	SCHEMBL3256898			C21H18O11	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	IOJNOBYNWXBNBY-DAZJWRSOSA-N	No	0.6	446.085	0
53795210	5'-(Propionylamino)adenosine			C13H18N6O5	CCC(=O)NC(C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)O	FEPFIYMNAGQQLH-AVJXGTSZSA-N	No	-1.1	338.134	0
53995268	NA			C18H26O2	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(C4)O	KHRGRJDIDBBHLR-KJGMBUAQSA-N	No	2.5	274.193	0
53991888	SCHEMBL3672915			C21H31N4O+	CCC(CC)NN1C=CC([N+]2(C1=CC(=N2)C)C3=C(C=C(C=C3)OC)C)C	VAIRIVDCQOXUMD-UHFFFAOYSA-N	No	4.5	355.25	1
53907591	SCHEMBL17892696			C8H9O9PS	COC1=C(C=CC(=C1)C=O)OP(=O)(O)OS(=O)(=O)O	IBLKGOVRWMEYGB-UHFFFAOYSA-N	No	-0.7	311.97	0
60606	clopidogrel	D07729	HMDB0005011	C16H16ClNO2S	COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3	GKTWGGQPFAXNFI-HNNXBMFYSA-N	No	3.8	321.059	0
54562	QUINPIROLE			C13H21N3	CCCN1CCCC2C1CC3=C(C2)NN=C3	FTSUPYGMFAPCFZ-ZWNOBZJWSA-N	No	2.3	219.174	0
3033769	RACLOPRIDE			C15H20Cl2N2O3	CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O	WAOQONBSWFLFPE-VIFPVBQESA-N	No	2.9	346.085	0
167715	n-Propylapomorphine			C19H21NO2	CCCN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O	BTGAJCKRXPNBFI-OAHLLOKOSA-N	No	3.2	295.157	0
57242	Quinelorane			C14H22N4	CCCN1CCCC2C1CC3=CN=C(N=C3C2)N	TUFADSGTJUOBEH-ZWNOBZJWSA-N	No	1.9	246.184	0
18366451	SCHEMBL867715			C16H25NO	CCCN(CCC)C1CCCC2=C1C(=CC=C2)O	CPXKXLSFUJLYFN-UHFFFAOYSA-N	No	4	247.194	0
5850	Pentolinium		HMDB0015222	C15H32N2+2	C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C	XSBSKEQEUFOSDD-UHFFFAOYSA-N	No	2.4	240.257	2
60824	BEFLOXATONE	D02563		C15H18F3NO5	COCC1CN(C(=O)O1)C2=CC=C(C=C2)OCCC(C(F)(F)F)O	IALVDLPLCLFBCF-CHWSQXEVSA-N	No	2.2	349.114	0
73949	2-Oxazolidone	C06695		C3H5NO2	C1COC(=O)N1	IZXIZTKNFFYFOF-UHFFFAOYSA-N	No	-0.3	87.032	0
3564	harmaline	C06536	HMDB0030310	C13H14N2O	CC1=NCCC2=C1NC3=C2C=CC(=C3)OC	RERZNCLIYCABFS-UHFFFAOYSA-N	No	2.1	214.111	0
44571	Brofaromine	D02560		C14H16BrNO2	COC1=CC(=C2C(=C1)C=C(O2)C3CCNCC3)Br	WZXHSWVDAYOFPE-UHFFFAOYSA-N	No	3.1	309.036	0
164116	105365-76-2			C14H12N4O	C1CC2=C(C1O)N=CN=C2NC3=CC=C(C=C3)C#N	YKTSVZRWKHWINV-UHFFFAOYSA-N	No	1.4	252.101	0
34521	Toloxatone	D02559		C11H13NO3	CC1=CC(=CC=C1)N2CC(OC2=O)CO	MXUNKHLAEDCYJL-UHFFFAOYSA-N	No	1.2	207.09	0
4235	moclobemide	D02561	HMDB0015302	C13H17ClN2O2	C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl	YHXISWVBGDMDLQ-UHFFFAOYSA-N	No	1.5	268.098	0
7504	BENZYLAMINE	C15562	HMDB0033871	C7H9N	C1=CC=C(C=C1)CN	WGQKYBSKWIADBV-UHFFFAOYSA-N	No	1.1	107.073	0
95438	alpha-Methyl-DL-tryptophan			C12H14N2O2	CC(CC1=CNC2=CC=CC=C21)(C(=O)O)N	ZTTWHZHBPDYSQB-UHFFFAOYSA-N	No	-0.9	218.106	0
60795	Aripiprazole	"C12564;D01164"	HMDB0005042	C23H27Cl2N3O2	C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl	CEUORZQYGODEFX-UHFFFAOYSA-N	No	4.6	447.148	0
5374	Talipexole	D08558		C10H15N3S	C=CCN1CCC2=C(CC1)SC(=N2)N	DHSSDEDRBUKTQY-UHFFFAOYSA-N	No	1.5	209.099	0
6326804	ethylenedicysteine			C8H16N2O4S2	C(CNC(CS)C(=O)O)NC(CS)C(=O)O	BQHFYSWNHZMMDO-WDSKDSINSA-N	No	-5.4	268.055	0
15039474	fumaryl			C4O2	C(=C=C=O)=C=O	QIQCZROILFZKAT-UHFFFAOYSA-N	No	-0.3	79.99	0
179849	2-hydroxytacrine			C13H14N2O	C1CC2=NC3=CC=CC=C3C(=C2CC1O)N	PYCYYSWVRAEADT-UHFFFAOYSA-N	No	1.6	214.111	0
179850	9-amino-1,2,3,4-tetrahydroacridin-4-ol			C13H14N2O	C1CC(C2=NC3=CC=CC=C3C(=C2C1)N)O	BISIFJGUTDFVFR-UHFFFAOYSA-N	No	1.4	214.111	0
5311507	Zuclopenthixol	"D02613;D03556"	HMDB0015561	C22H25ClN2OS	C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO	WFPIAZLQTJBIFN-DVZOWYKESA-N	No	4.3	400.138	0
104778	Duodopa			C19H25N3O8	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1CC(C(=O)O)N)O)O	IVTMXOXVAHXCHI-YXLMWLKOSA-N	Yes	NA	423.164	0
23616740	FERROUS GLUCONATE			C12H22FeO14	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Fe+2]	VRIVJOXICYMTAG-IYEMJOQQSA-L	Yes	NA	446.036	0
3966	(-)-Sparteine			C15H26N2	C1CCN2CC3CC(C2C1)CN4C3CCCC4	SLRCCWJSBJZJBV-UHFFFAOYSA-N	No	2.5	234.21	0
5462351	Dextromethorphan hydrobromide monohydrate	D00848		C18H28BrNO2	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC.O.Br	STTADZBLEUMJRG-IKNOHUQMSA-N	Yes	NA	369.13	0
6378383	N-Desmethyltamoxifen	C16546	HMDB0013866	C25H27NO	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCNC)C3=CC=CC=C3	NYDCDZSEEAUOHN-IZHYLOQSSA-N	No	6.7	357.209	0
3036172	Desdimethyltamoxifen	C16548	HMDB0061086	C24H25NO	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN)C3=CC=CC=C3	MCJKBWHDNUSJLW-VHXPQNKSSA-N	No	6.2	343.194	0
54385	levocabastine	D08117	HMDB0015238	C26H29FN2O2	CC1CN(CCC1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F	ZCGOMHNNNFPNMX-YHYDXASRSA-N	No	2.5	420.221	0
26879	levamisole	"C07070;D08114"	HMDB0014986	C11H12N2S	C1CSC2=NC(CN21)C3=CC=CC=C3	HLFSDGLLUJUHTE-SNVBAGLBSA-N	No	1.8	204.072	0
14960	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-DZCKSEKHSA-N	No	-0.2	925.503	0
2812	clotrimazole	"C06922;D00282"	HMDB0001922	C22H17ClN2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4	VNFPBHJOKIVQEB-UHFFFAOYSA-N	No	5	344.108	0
4189	miconazole	D00416	HMDB0015242	C18H14Cl4N2O	C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl	BYBLEWFAAKGYCD-UHFFFAOYSA-N	No	5.3	415.983	0
65043	Thionin			C12H10ClN3S	C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2.[Cl-]	PVPBBTJXIKFICP-UHFFFAOYSA-N	Yes	NA	263.028	0
11103	HEMATOPORPHYRIN		HMDB0000668	C34H38N4O6	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O	KFKRXESVMDBTNQ-UHFFFAOYSA-N	No	2.1	598.279	0
6690	Indanthrone			C28H14N2O4	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O	UHOKSCJSTAHBSO-UHFFFAOYSA-N	No	4.9	442.095	0
4289526	cyanocobalamin			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-UHFFFAOYSA-L	Yes	NA	1354.567	0
9061	5-Hydroxytryptophol		HMDB0001855	C10H11NO2	C1=CC2=C(C=C1O)C(=CN2)CCO	KQROHCSYOGBQGJ-UHFFFAOYSA-N	No	0.5	177.079	0
18681192	Ethanol, mixt. with methanol			C3H10O2	CCO.CO	ZYBWTEQKHIADDQ-UHFFFAOYSA-N	Yes	NA	78.068	0
23667635	Sodium periodate			INaO4	[O-]I(=O)(=O)=O.[Na+]	JQWHASGSAFIOCM-UHFFFAOYSA-M	Yes	NA	213.874	0
11833	4-Methylcoumarin			C10H8O2	CC1=CC(=O)OC2=CC=CC=C12	PSGQCCSGKGJLRL-UHFFFAOYSA-N	No	2.3	160.052	0
65118	4-Methylumbelliferyl phosphate			C10H9O6P	CC1=CC(=O)OC2=C1C=CC(=C2)OP(=O)(O)O	BCHIXGBGRHLSBE-UHFFFAOYSA-N	No	0.6	256.014	0
22544	CHLORDIMEFORM	C14746		C10H13ClN2	CC1=C(C=CC(=C1)Cl)N=CN(C)C	STUSTWKEFDQFFZ-UHFFFAOYSA-N	No	2.9	196.077	0
33624	timolol	"C07141;D08600"		C13H24N4O3S	CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O	BLJRIMJGRPQVNF-JTQLQIEISA-N	No	1.8	316.157	0
5087	RO 20-1724		HMDB0062483	C15H22N2O3	CCCCOC1=C(C=CC(=C1)CC2CNC(=O)N2)OC	PDMUULPVBYQBBK-UHFFFAOYSA-N	No	2.4	278.163	0
32037	Difluprednatum [INN-Latin]			C27H34F2O7	CCCC(=O)OC1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C(=O)COC(=O)C	WYQPLTPSGFELIB-QWIXBALPSA-N	No	3.4	508.227	0
251636	MIBOLERONE	"C14255;D05025"		C20H30O2	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)(C)O	PTQMMNYJKCSPET-OMHQDGTGSA-N	No	3.2	302.225	0
9873193	7-ethyl-10-[4-(1-piperidino)-1-piperidino]carbonyloxycamptothecin			C33H38N4O6	CCC1=C2C(=C(C=C1)OC(=O)N3CCC(CC3)N4CCCCC4)C=C5CN6C(=CC7=C(C6=O)COC(=O)C7(CC)O)C5=N2	XOTOKKABOQTUMI-XIFFEERXSA-N	No	3	586.279	0
20841696	51716-96-2			C34H40Cl4N6O2Zn	CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC.CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC.Cl[Zn-2](Cl)(Cl)Cl	OCKKUZVCJCWWHM-UHFFFAOYSA-L	Yes	NA	770.123	0
104625	H-GLA-OH			C6H9NO6	C(C(C(=O)O)C(=O)O)C(C(=O)O)N	UHBYWPGGCSDKFX-VKHMYHEASA-N	No	-3.7	191.043	0
14986	Tocopherols		HMDB0001492	C28H48O2	CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O	QUEDXNHFTDJVIY-UHFFFAOYSA-N	No	10.3	416.365	0
176907	dihydrodaidzein		HMDB0005760	C15H12O4	C1C(C(=O)C2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O	JHYXBPPMXZIHKG-UHFFFAOYSA-N	No	2.4	256.074	0
89472	O-Desmethylangolensin		HMDB0004629	C15H14O4	CC(C1=CC=C(C=C1)O)C(=O)C2=C(C=C(C=C2)O)O	JDJPNKPFDDUBFV-UHFFFAOYSA-N	No	3.3	258.089	0
4764	phenolphthalein	"C14286;D05456"		C20H14O4	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	KJFMBFZCATUALV-UHFFFAOYSA-N	No	3.6	318.089	0
3032634	15265-26-6			C26H22O10	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	FXJYOZKDDSONLX-XADSOVDISA-N	No	2.3	494.121	0
84843	4-methylumbelliferyl sulfate	C11585		C10H8O6S	CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)O	FUYLLJCBCKRIAL-UHFFFAOYSA-N	No	1.3	256.004	0
10154321	acridinium			C13H10N+	C1=CC=C2C(=C1)C=C3C=CC=CC3=[NH+]2	DZBUGLKDJFMEHC-UHFFFAOYSA-O	No	4	180.081	1
195393	Acridinium ester			C21H16NO2+	C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=CC=C4	RXNXLAHQOVLMIE-UHFFFAOYSA-N	No	5.1	314.118	1
65875	Nerisopam			C18H19N3O2	CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)N	WWQDEXGFYVSTCX-UHFFFAOYSA-N	No	1.6	309.148	0
128024	Egis-7649			C20H21N3O3	CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC=C(C=C3)NC(=O)C	UFPPOUKMVVEJAG-UHFFFAOYSA-N	No	1.5	351.158	0
5460467	Beryllium	C16460		Be	[Be]	ATBAMAFKBVZNFJ-UHFFFAOYSA-N	No	NA	9.012	0
23932	Molybdenum	C00150		Mo	[Mo]	ZOKXTWBITQBERF-UHFFFAOYSA-N	No	NA	97.905	0
19900722	CHEMBL33271			C19H18N2O2	C1COC(OC1)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4	CNXLFTVZFHHHPX-UHFFFAOYSA-N	No	3.2	306.137	0
10450	1,3-DIOXANE			C4H8O2	C1COCOC1	VDFVNEFVBPFDSB-UHFFFAOYSA-N	No	-0.2	88.052	0
6438355	Zaragozic acid A			C35H46O14	CCC(C)CC(C)C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)O	DFKDOZMCHOGOBR-NCSQYGPNSA-N	No	4.9	690.289	0
6451852	2-Nor-2-formylpyridoxal-5'-phosphate			C8H8NO7P	C1=C(C(=C(C(=N1)C=O)O)C=O)COP(=O)(O)O	CRZDHHVBLGDCIO-UHFFFAOYSA-N	No	-1.7	261.004	0
49789086	Gonyautoxin viii			C10H17N7O11S2	C1C(C(C23N1C(=NC(C2N=C(N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)OS(=O)(=O)O	OKSSKVHGKYJNLL-LJRZAWCWSA-N	No	-6.5	475.043	0
53389	Rimcazole			C21H27N3	CC1CN(CC(N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42	GUDVQJXODNJRIJ-CALCHBBNSA-N	No	3.9	321.22	0
441278	pentazocine	"C07421;D00498"	HMDB0014790	C19H27NO	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O	VOKSWYLNZZRQPF-GDIGMMSISA-N	No	3.3	285.209	0
66004	Alniditan			C17H26N4O	C1CNC(=NC1)NCCCNCC2CCC3=CC=CC=C3O2	QVSXOXCYXPQXMF-OAHLLOKOSA-N	No	2	302.211	0
14954072	Propanediamine			C3H10N2	CCC(N)N	GGHDAUPFEBTORZ-UHFFFAOYSA-N	No	-0.6	74.084	0
8223	ERGOTAMINE	D07906	HMDB0014834	C33H35N5O5	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C	XCGSFFUVFURLIX-VFGNJEKYSA-N	No	2	581.264	0
60648	tiagabine	"C07503;D08588"	HMDB0015042	C20H25NO2S2	CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C	PBJUNZJWGZTSKL-MRXNPFEDSA-N	No	2.7	375.133	0
137455	But-3-en-1-yl radical			C4H7	[CH2]CC=C	UHURJXXAXXMMLW-UHFFFAOYSA-N	No	2.4	55.055	0
5917	Pentylenetetrazol	"C13692;D07409"		C6H10N4	C1CCC2=NN=NN2CC1	CWRVKFFCRWGWCS-UHFFFAOYSA-N	No	0.1	138.091	0
16133935	Anticodon			C147H187N51O76P14S14	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O	GJVCJFPKACWMSC-UHFFFAOYSA-N	No	-3.5	4764.479	0
5488765	Uroguanylin			C61H101N17O25S4	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)N	SJMPVWVIVWEWJK-AXEIBBKLSA-N	No	-8.8	1599.604	0
11254	2,2'-Bioxirane			C4H6O2	C1C(O1)C2CO2	ZFIVKAOQEXOYFY-UHFFFAOYSA-N	No	-0.5	86.037	0
259323	Tyr-Gly		HMDB0029105	C11H14N2O4	C1=CC(=CC=C1CC(C(=O)NCC(=O)O)N)O	HPYDSVWYXXKHRD-UHFFFAOYSA-N	No	-2.9	238.095	0
123715	Tyr-gly-gly			C13H17N3O5	C1=CC(=CC=C1CC(C(=O)NCC(=O)NCC(=O)O)N)O	HIINQLBHPIQYHN-JTQLQIEISA-N	No	-3.5	295.117	0
101082608	beta-Casomorphin-7			C36H48N6O8	CCC(C)C(C(=O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)N	OCQPPGYEROVGBR-XMMDVVFZSA-N	No	-0.3	692.353	0
91758319	MI 14			C19H23ClN6O3S	CC1=C(N2C(=N1)C(=CC(=N2)Cl)NCCNC(=O)C)C3=CC(=CC=C3)S(=O)(=O)N(C)C	PSTAJIONBVMKLA-UHFFFAOYSA-N	No	1.8	450.124	0
35781	5,7-DIHYDROXYTRYPTAMINE			C10H12N2O2	C1=C(C=C2C(=CNC2=C1O)CCN)O	LXWHQTNFZDTKBH-UHFFFAOYSA-N	No	0.7	192.09	0
261000	Methyltrienolone	C14257		C19H24O2	CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O	CCCIJQPRIXGQOE-XWSJACJDSA-N	No	2.1	284.178	0
107758	inositol 1,3,4,5-tetrakisphosphate	C01272	HMDB0001059	C6H16O18P4	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O	CIPFCGZLFXVXBG-FTSGZOCFSA-N	No	-8.1	499.929	0
67472	4,7-Phenanthroline			C12H8N2	C1=CC2=C(C=CC3=C2C=CC=N3)N=C1	DATYUTWESAKQQM-UHFFFAOYSA-N	No	2.1	180.069	0
1615	MDMA	"C07577;D11172"		C11H15NO2	CC(CC1=CC2=C(C=C1)OCO2)NC	SHXWCVYOXRDMCX-UHFFFAOYSA-N	No	2.2	193.11	0
1614	Tenamfetamine		HMDB0041931	C10H13NO2	CC(CC1=CC2=C(C=C1)OCO2)N	NGBBVGZWCFBOGO-UHFFFAOYSA-N	No	1.6	179.095	0
161126	3,4-Dihydroxymethamphetamine			C10H15NO2	CC(CC1=CC(=C(C=C1)O)O)NC	NTCPGTZTPGFNOM-UHFFFAOYSA-N	No	0	181.11	0
126235	6-Hydroxy-mdma			C11H15NO3	CC(CC1=CC2=C(C=C1O)OCO2)NC	RQQIIXFYTHWFKW-ZETCQYMHSA-N	No	1.6	209.105	0
3036508	PC 12 ester			C25H34N2O3S2	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2)N	AOAAKTIWWOEKKS-UHFFFAOYSA-N	No	4.4	474.201	0
16132434	Echistatin			C217H349N71O74S9	CCC(C)C(C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)N3CCCC3C(=O)NC(CC4=CN=CN4)C(=O)NC(CCCCN)C(=O)NCC(=O)N5CCCC5C(=O)NC(C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CS)NC(=O)C7CCCN7C(=O)CNC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(CCC(=O)O)N	XLBBKEHLEPNMMF-SSUNCQRMSA-N	No	-39.9	5423.328	0
24480	Manganese dichloride			Cl2Mn	Cl[Mn]Cl	GLFNIEUTAYBVOC-UHFFFAOYSA-L	No	NA	124.876	0
53938390	NA			C6H12O5	CC(C(C(=O)C(CO)O)O)O	IWASYLACXSGJPG-WISUUJSJSA-N	No	-2.2	164.068	0
53887679	NA			C3H6N2O3S	C(=S)C(C(=O)O)NNO	HOHKUZCJTSUTLE-REOHCLBHSA-N	No	-3.3	150.01	0
53850117	NA			C45H78O2	CCCCCCCCC=CCCCCCCCC(=O)C1(CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C)O	GPEBEIQUTDCZGK-VHEUKXHJSA-N	No	15.6	650.6	0
53832883	NA			C19H38O3S	CCCCCCCCC=CCCCCCCCCCS(=O)(=O)O	GDRQPWOFASOBGF-UHFFFAOYSA-N	No	7.6	346.254	0
53954931	NA			C14H25NO4S	CCCCCC(CCC=O)OC(=O)C(CS)NC(=O)C	JGZHQLNWJPAWJQ-ABLWVSNPSA-N	No	2	303.15	0
53868782	SCHEMBL395215			C12H19NO3	CC(CC1=CC=CC=C1)(N(OC)OC)OC	HBPSRFQZBMHNAI-UHFFFAOYSA-N	No	2.5	225.136	0
53928265	4-aminoglutamic acid			C5H10N2O4	C(C(C(=O)O)N)C(C(=O)O)N	LOPLXECQBMXEBQ-SCQFTWEKSA-N	No	-6.6	162.064	0
53763823	20-hydroxyeicosatrieneoic acid			C20H34O3	C(CCCCCCC=CC=CC=CC(=O)O)CCCCCCO	XTCDXMVKTWNLIQ-UHFFFAOYSA-N	No	6.7	322.251	0
53675634	methyl methanthiolsulfonate			C2H6O3S2	COS(=O)(=O)CS	BCYQZVCNUUTVAY-UHFFFAOYSA-N	No	0	141.976	0
53947836	NA			C4H4BrNO2	C1=C(N(C(=C1)O)Br)O	JCHFNQVADHVAQD-UHFFFAOYSA-N	No	1.7	176.943	0
53897726	NA			C8H17N3	CCC(CCN(C)C)NC#N	HUWXNKYGGXUBRX-UHFFFAOYSA-N	No	1.8	155.142	0
53938402	NA			C6H11O8P	C1C(C(C(C(=O)COP(=O)(O1)O)O)O)O	IWAWOQWNJFEZML-VRLPGEHNSA-N	No	-3.3	242.019	0
53944349	NA			C9H17NO4S	CC(=O)NC(CS)C(=O)CCC(CO)O	JAAIZVBPIKYGFV-MQWKRIRWSA-N	No	-1.4	235.088	0
53871011	SCHEMBL2574715			C4H7Cl2O4P	COP(=O)(OC)OC(=CCl)Cl	HDDBGDJRIQCRLX-UHFFFAOYSA-N	No	1.4	219.946	0
53756816	SCHEMBL13280352			C5H9NO4	C(CC(=O)O)CC(=O)ON	DFAUEBWIXAPOJF-UHFFFAOYSA-N	No	-3.1	147.053	0
53960486	NA			C5H4O4	C1=COC(=O)C(=C1)OO	JKPRRPZTFSPUBB-UHFFFAOYSA-N	No	1	128.011	0
53644070	SCHEMBL5404107			C7H8O7	CC(=O)C(=O)OC(CC(=O)O)C(=O)O	AIBNGERYLGBBKO-UHFFFAOYSA-N	No	-0.9	204.027	0
53880009	NA			C31H40FN5O12	CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)C(C(=O)C(=O)C(=O)C1=CC=CC=C1)F)N	HJCHFRBLSQBXNU-LNDOBAALSA-N	No	-2.1	693.266	0
53654556	NA			C18H18O6	CC(=CC=C(C1=C(C2=C(C=CC(=C2C(=C1)O)O)O)O)OC(=O)C)C	AOZNCNHRJFGKGG-UHFFFAOYSA-N	No	4.7	330.11	0
53650626	SCHEMBL625623			C8H7F3O2	C1=CC=C(C=C1)OCOC(F)(F)F	OAGGUHJTMUQMRN-UHFFFAOYSA-N	No	3.1	192.04	0
53718669	NA			C4H8OS	CC=CS(=O)C	CFSDXRRXKNAKJM-UHFFFAOYSA-N	No	0.2	104.03	0
53708355	SCHEMBL3065799			C11H12ClFN2	CC(CN1C2=C(C=C(C=C2)F)C=C1Cl)N	BYTRZQOWWRJDMZ-ZETCQYMHSA-N	No	2.5	226.067	0
53880616	ribosyluric acid			C10H12N4O7	C(C1C(C(C(O1)N2C(=O)C3=C(NC(=O)N3)NC2=O)O)O)O	HJMQSJJQPYIANS-BKKZJBRMSA-N	No	-3.2	300.071	0
53700534	NA			C25H24N2O6	CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC=CC3=CC=CC=C3)C	BTOSRYCUFZLVHX-UHFFFAOYSA-N	No	4	448.163	0
53991062	PHE-LEU-GLU-GLU-ILE			C31H47N5O10	CCC(C)C(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)N	KEWXLNGNRRVVHV-OGKWMSSFSA-N	No	-2.3	649.332	0
53884261	NA			C12H10N2O2	C1C=CC(=NN=C1)C2=CC=CC=C2C(=O)O	HLZSBSPUXLJRLV-UHFFFAOYSA-N	No	1.3	214.074	0
53885234	SCHEMBL1269362			C18H19O10P	CC(=O)OC(OC(=O)C)(OC(=O)C)OP(=O)(C(C1=CC2=CC=CC=C2C=C1)O)O	HMQXNCRPCVSBME-UHFFFAOYSA-N	No	1	426.072	0
53928571	NA			C7H14O7	C(C(C(C(=O)C(C(CO)O)O)O)O)O	IPNWLABTDCELLG-UEPKTDPCSA-N	No	-3.9	210.074	0
53938386	NA			C6H12O5	CC(C(C(=O)C(CO)O)O)O	IWASYLACXSGJPG-UOWFLXDJSA-N	No	-2.2	164.068	0
53746760	octanyl sufonate			C8H17O3S-	CCCCCCCCOS(=O)[O-]	GIOHQRPRVKFPRU-UHFFFAOYSA-M	No	2.7	193.09	-1
53639811	NA			C23H28ClN5O3	CN1CCN(CC1)CCCCN2C(=CN(C2=O)N=CC3=CC=C(O3)C4=CC=C(C=C4)Cl)O	AFGPVGJVUMWQDE-UHFFFAOYSA-N	No	3.2	457.188	0
53658599	NA			C19H30O4	CCCCCCCCC=CC1=C(C(=C(C(=C1O)OC)OC)O)C	ARQHQMAVWMPBJF-UHFFFAOYSA-N	No	5.9	322.214	0
53911550	NA			C31H48O6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C	IECPWNUMDGFDKC-VSVYBBLFSA-N	No	5.5	516.345	0
53865640	SCHEMBL1477733			C17H19N3O3S2	CC1=CN=C(C(=C1OC)C)CS(=O)(=S)C2=NC3=C(N2)C=C(C=C3)OC	GZNDBNAVPXVLPH-UHFFFAOYSA-N	No	4	377.087	0
53926373	NA			C14H16N2O6	CC(=O)NN(C(CCC(=O)O)C(=O)O)C(=O)C1=CC=CC=C1	IOBAVJSNPIHJDB-NSHDSACASA-N	No	0.4	308.101	0
53758177	NA			C13H10N2	C1C2=CC=CC=C2C3=CC=CC=C3N=N1	DFYDXOKLEWBUFI-UHFFFAOYSA-N	No	3.3	194.084	0
53733376	NA			C15H14O4	C1CC2=C(CC1=O)OCC(C2=O)C3=CC=C(C=C3)O	CPLKTUABRNDVDP-UHFFFAOYSA-N	No	1	258.089	0
53841087	acrylphosphine oxide			C3H3O2P	C=CC(=O)P=O	GJDBQIWYAVSMNH-UHFFFAOYSA-N	No	-0.3	101.987	0
53951284	223261-32-3			C17H14O5	CC1=C(C=CC2=C1OC3=C(C2=O)C=CC=C3CC(=O)O)CO	JEPCGWROBIUIMK-UHFFFAOYSA-N	No	1.9	298.084	0
53941111	NA			C14H16N2O8S2	C1=C(N(C(=C1)O)OC(=O)CCSSCCC(=O)ON2C(=CC=C2O)O)O	IXVPRHLPOZWFRQ-UHFFFAOYSA-N	No	1.9	404.035	0
53652803	NA			C6H8O9	C(C(C(=O)O)O)(C(C1(OO1)C(=O)O)O)O	ANVLMUZOIWITMQ-XZIMBLGRSA-N	No	-2.8	224.017	0
53825251	SCHEMBL7924509			C8H16OS2	C(CCC(CCS)S)CC=O	ZUQGKRHMJZAOKC-UHFFFAOYSA-N	No	1.7	192.064	0
53962744	Pregnan-3-one			C21H34O	CCC1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	JMAPHBFIBIHSIT-ZBKBXNIDSA-N	No	6.3	302.261	0
53768001	benzo-1,5-thiazepine-2-one			C9H7NOS	C1C=NC2=CC=CC=C2SC1=O	DMQUTHYDANVWJS-UHFFFAOYSA-N	No	1.6	177.025	0
53846089	NA			C41H79NO6P+	CCCCCCCCC=CCCCCCCCC(=O)C(C[N+](C)(C)C)(C(=O)CCCCCCCC=CCCCCCCCC)OP(=O)(O)O	GMLSXGNEGPEGTL-UHFFFAOYSA-O	No	13	712.565	1
53782679	NA			C6H12O6	C(C(C(C(=O)C(CO)O)O)O)O	DWJZKGYQNOQQEZ-DEOSMSJNSA-N	No	-3.3	180.063	0
53646372	NA			C9H20O18	C(O)OC(OCO)(OOCO)OOC(OCO)(OCO)OOCOOCO	AJPPBVRUCQFLNL-UHFFFAOYSA-N	No	-3.8	416.065	0
53734175	NA			C14H21NO4	CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C	CPZJCGGTUZVHQG-UHFFFAOYSA-N	No	1.6	267.147	0
53913497	SCHEMBL2296021			C32H38N2O10P2S	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OP(=O)(C(CCCN)(O)P(=O)(O)O)O	IFLAGKKXLICBSL-UHFFFAOYSA-N	No	-1.9	704.172	0
53863904	NA			C27H44O4	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C	GYJSAWZGYQXRBS-AHWHZECOSA-N	No	6	432.324	0
53960462	NA			C4H6N2OS	CN1C(=CNC1=S)O	JKPHQMQYCLQIBL-UHFFFAOYSA-N	No	-0.2	130.02	0
53796742	NA			C22H31NO2	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)O)C#N)C)C	FFNNUTDUHJWFEV-DQICDNRZSA-N	No	3.6	341.235	0
53982349	NA			C9H8N2OS2	C1C=NC2C(S1)C3=CSC=CN3C2=O	ODWVMXGGAIDBQG-UHFFFAOYSA-N	No	-0.1	224.008	0
53740341	NA			C49H66N12O6S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)N(C)C(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCN=C(N)N)N	CUCSSYAUKKIDJV-AJRZUTJWSA-N	No	3.3	950.495	0
53703540	NA			C19H28O2	CC12CCCC1C3CCC4CC(=O)C(=O)CC4(C3CC2)C	BVOKWOPQCAWSLV-YQQVEUKQSA-N	No	4.7	288.209	0
53828557	134381-44-5			C16H23N5O8S	C1=C(NC=N1)C(CC(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	GAVRWBMQPWMOGY-UHFFFAOYSA-N	No	-4.9	445.127	0
53891325	SCHEMBL2912362			C11H18N2O6P+	C[N+](C)(C)CCOP(=O)(O)OC1=CC=CC=C1[N+](=O)[O-]	HQQXQIWWLPOLBC-UHFFFAOYSA-O	No	0.7	305.09	1
53738205	NA			C6H7N2O+	C1=CC=[N+](C=C1)CN=O	CSRUJKYMEBNTDX-UHFFFAOYSA-N	No	0.5	123.056	1
53962049	NA			C42H81NO8P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	JLPULHDHAOZNQI-RRHRGVEJSA-O	No	13	758.57	1
53941668	NA			C24H38O6	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(=O)CC(C4)O)C)O)O)C	IYFKRBTYSDKSEH-OELKCMSJSA-N	No	2.3	422.267	0
53879690	SCHEMBL6520916			C6H12N2O5	C(C(C(=O)OCC(C(=O)O)N)N)O	HIWWZBYXUFOXEL-IUYQGCFVSA-N	No	-5	192.075	0
53923822	NA			C36H54O3	CCCCCCCCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C	IMIPDPVHGGHVNH-VJDBLQRPSA-N	No	10.7	534.407	0
53950244	NA			C6H11O10P	C(C(C(C(C(=O)C(=O)OP(=O)(O)O)O)O)O)O	JDXAGURJRSLJBI-NUNKFHFFSA-N	No	-4.2	274.009	0
53831287	SCHEMBL6864989			C25H38O8	CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C	GCPXNMFBXMFWSN-PXLMSMHLSA-N	No	2.2	466.257	0
53847456	SCHEMBL1743681			C23H27NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O	GNJCUHZOSOYIEC-JGDHMXMLSA-N	No	-2.9	461.169	0
53886721	SCHEMBL8839987			C45H76O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)CCCCCC=CCC=CCCCCCCCC(=O)O)C)C	HNRGREZUGQJCIK-XBNLYPRCSA-N	No	16.1	648.585	0
53791872	NA			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-OVHNBNEJSA-N	No	5	416.329	0
53968979	NA			C20H14	C1C=CC2=CC=C3C4C=CC=CC4=CC5=C3C2=C1C=C5	JQHCTKXYAVFAKQ-UHFFFAOYSA-N	No	5.4	254.11	0
53701104	SCHEMBL597229			C20H21N3O4	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OC3=CC=C(C=C3)CC(C(=O)O)N)N	BTYZMVFUYKCWBY-IRXDYDNUSA-N	No	-0.2	367.153	0
53885323	3-(4'-carboxybenzylidene) camphor			C18H20O3	CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)C(=O)O)C)C	HMSMJOAPDYWJND-UHFFFAOYSA-N	No	3.7	284.141	0
53814147	ZINC49778068			C44H44N8	CN1CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CCN(C=C7)C)N5)C8=CCN(C=C8)C)C9=CCN(C=C9)C)N3	TXNHQORJMCNUDS-UHFFFAOYSA-N	No	6.4	684.369	0
53714240	NA			C6H12O5	CC(C(C(=O)C(CO)O)O)O	IWASYLACXSGJPG-MROZADKFSA-N	No	-2.2	164.068	0
53648580	SCHEMBL2079426			C19H28O6S	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)OS(=O)(=O)O	ALBNSVAJDFJRKQ-MHWFGLRVSA-N	No	2.3	384.161	0
53648789	SCHEMBL640938			C20H26O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C=O)C	ALEYNJZRWWQENT-UHFFFAOYSA-N	No	4.4	298.193	0
53809214	SCHEMBL8997337			C17H24N2O4	CC(C)CC(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)NC=O	FNXGINDORSBUBE-GJZGRUSLSA-N	No	2.4	320.174	0
53633523	Nonadecadienoic acid, (Z,Z)-			C19H34O2	CCCCCCCCCCCCCCC=CC=CC(=O)O	ABCNOPCASVAZFN-UHFFFAOYSA-N	No	8.2	294.256	0
53682893	NA			C6H11NO5	CC(C(=O)O)NCC(C(=O)O)O	BHWGJKMXEDHYPD-WUCPZUCCSA-N	No	-3.5	177.064	0
53791258	SCHEMBL4292884			C8H12N2O6	C(CC(=O)N)C(C(=O)O)NCC(=O)C(=O)O	FBZQQZFTYAAHAJ-BYPYZUCNSA-N	No	-4.2	232.07	0
53938953	NA			C20H25N3O2	CCN(CCO)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	IWLBOZQDDPXOIT-RDTXWAMCSA-N	No	1.9	339.195	0
53767365	NA			C38H74O10P+	CCCCCCCCCCCCCCCC(=O)OCC(COC(C(=O)CO)[P+](O)(O)O)OC(=O)CCCCCCCCCCCCCCC	GTYTXFLXSDMVOI-ZCJFERALSA-N	No	12.1	721.502	1
53846237	SCHEMBL302682			C7H12N2O3	C1CC(NC1)C(=O)OC(=O)CN	GMOKSINQYHKYFG-YFKPBYRVSA-N	No	-0.9	172.085	0
53817127	NA			C33H41N3O3	CCCCCCN(CCCCCC)C(=O)C=CC1=CC=C(C=C1)C2=C(NC=N2)C3=CC=C(C=C3)C=CC(=O)O	FTEFEBULCAAQCL-UHFFFAOYSA-N	No	7.9	527.315	0
53682756	SCHEMBL17309129			C26H45NO6S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	BHTRKEVKTKCXOH-OGNSCTHWSA-N	No	3.6	499.297	0
53929517	NA			C24H46O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OCC(CO)O	IQDJALPAKMQQPN-UHFFFAOYSA-N	No	5.5	430.329	0
53930371	NA			C7H7N3O3	C1CC(=O)NC1C(=O)C(=O)C=[N+]=[N-]	IQRTUAOKZWXVRI-BYPYZUCNSA-N	No	-0.7	181.049	0
53806470	NA			C11H8FNO4	C1=CC(=CC=C1C(=O)ON2C(=CC=C2O)O)F	FMBNYWLECJSPDY-UHFFFAOYSA-N	No	2.6	237.044	0
53927138	883290-81-1			C10H11NO4	CN(CC(=O)O)C1=CC=C(C=C1)C(=O)O	IOOSPZLSDWROKW-UHFFFAOYSA-N	No	1.2	209.069	0
53814401	SCHEMBL1005970			C16H22N2O11P2	CC1=NC=C(C(=C1O)COP(=O)(O)OP(=O)(O)OCC2=C(C(=NC=C2CO)C)O)CO	FRHYQWZZFZAWIT-UHFFFAOYSA-N	No	-2.9	480.07	0
53753149	NA			C24H19NO4	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)ON5C(=CC=C5O)O	DCOWFSOOQLBIRC-UHFFFAOYSA-N	No	6.2	385.131	0
53652941	NA			C20H34	CCCCCC=CCC=CCC=CCC=CCCCC	GATCEMOYCMSXRC-UHFFFAOYSA-N	No	8.1	274.266	0
53881775	CHEMBL3526175			C6H6ClNO4S	C1=CC(=C(C=C1OS(=O)(=O)O)Cl)N	HKHBUSXBSFJOMS-UHFFFAOYSA-N	No	1.3	222.971	0
53751536	NA			C9H11N3O	C1CCC(=NC2=CC=NC(=O)N2)C1	DBMDNUOEEGTTRE-UHFFFAOYSA-N	No	-0.2	177.09	0
53677691	cyano-nitroquinoxaline-dione			C9H2N4O4	C1=CC2=NC(=O)C(=O)N=C2C(=C1C#N)[N+](=O)[O-]	BEIZFCLTUJHGQX-UHFFFAOYSA-N	No	-0.3	230.008	0
53757643	SCHEMBL2638215			C21H32O3	CCC1CCC2C1(CCC3C2CCC4=CC(=O)C(CC34C)(O)O)C	DFOMCEFHKIBHDQ-RDNJYJPESA-N	No	4.5	332.235	0
53970633	mercaptouric acid			C5H4N4O3S	C12=C(NC(=O)N1)NC(=O)N(C2=O)S	JRJIJYKGURMKMN-UHFFFAOYSA-N	No	-0.1	200	0
53787263	SCHEMBL4444328			C15H14N2O6	CC1=NC(=C(C(C1C(=O)O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O)C	DZJPEINZSZBPQX-UHFFFAOYSA-N	No	1.2	318.085	0
53864951	NA			CH4N2O	C=NNO	GZAZCROGORYJQM-UHFFFAOYSA-N	No	1.3	60.032	0
53883627	NA			C20H36O7P2	CC(=CCCC(=CCC(C=C(C)CCC=C(C)C)OP(=O)(O)OP(=O)(O)O)C)C	HLOBUPIXIDQDBP-UHFFFAOYSA-N	No	4.6	450.194	0
53855326	SCHEMBL2515587			C13H7NO2	C1=CC2=CC3=CC(=O)C(=O)N=C3C=C2C=C1	GSSAKUMJKKAXJH-UHFFFAOYSA-N	No	1.2	209.048	0
53760889	NA			C22H32O	CCCCCCCCCC=CC=CC=CC=CC=CCC=C=O	WHTQYXXGBIFWFY-METXMMQOSA-N	No	8.8	312.245	0
53632880	SCHEMBL571703			C21H30O3	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CC(C34C)O)C	AARNXMRADQFOEB-MHAMDQJMSA-N	No	2.9	330.219	0
53950342	NA			C9H14N2O5S	C1CN(C(=O)SC1=N)C2C(C(C(O2)CO)O)O	JDYWMONVTAATJI-XVFCMESISA-N	No	-1.3	262.062	0
53853439	NA			C20H19N3O3S	C1CC(N(C1)C2=CC=CC=N2)COC3=CC=C(C=C3)C=C4C(=O)NC(=O)S4	GRLCJTHTWOJWJS-UHFFFAOYSA-N	No	3.8	381.115	0
53866522	NA			C17H24N2O4	CC(C)CC(C(=O)N(C)C(CC1=CC=CC=C1)(C=O)C(=O)O)N	HADAPJPAQOYIEW-WMLDXEAASA-N	No	-0.6	320.174	0
53920925	NA			C10H19N3O7	CN(CC(=O)OC1C(C(C(C(C1O)O)O)O)O)C(=N)N	IKKGQMFGIRWSLF-VCQVLUMJSA-N	No	-4.1	293.122	0
53831093	6-aminomethyl-3-methyl-4h-1,2,4-benzothiadiazine			C9H11N3S	CC1=NC2=C(C=CC(=C2)CN)SN1	GCMUDMYYBNISRX-UHFFFAOYSA-N	No	0.1	193.067	0
53636117	SCHEMBL1394629			C18H32O4	C(CCCCCCC=CC=CC(=O)O)CCCCCCOO	ACUNLGKYUQGPDZ-UHFFFAOYSA-N	No	6.1	312.23	0
53936407	5'-fluorouridine triphosphate			C9H14FN2O15P3	C1=CN(C(=O)NC1=O)C2C(C(C(O2)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)F)O)O	IUSBNWRWZLNMRW-RCYBNZJXSA-N	No	-5.3	501.959	0
53803065	SCHEMBL571508			C20H20O5	CC(=C)CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)O	FJTGFYDRIFYYMY-UHFFFAOYSA-N	No	4.4	340.131	0
53771297	NA			C19H28O2	C1CC2C3CCC4CC(CCC4C3CCC2(C1)C=O)C=O	DOUSVLPUSKOJKS-PHNGBNCGSA-N	No	4	288.209	0
53749740	NA			C9H3F5N2OS	C1(=C(C(=C(C(=C1F)F)F)F)F)C2=C(NC(=S)N2)O	DAGIXHLPUXNXHN-UHFFFAOYSA-N	No	1.7	281.989	0
53838024	NA			C20H27N7O6	CN1C(NC(=O)C2C1=NCC(N2)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N	GHBXWRGBYIDDPP-UHFFFAOYSA-N	No	-6.4	461.202	0
53659205	NA			C9H17NO2S	CC(CSCC(C=C)O)NC(=O)C	ASAJHVRYFQOWCG-APPZFPTMSA-N	No	0.6	203.098	0
53867654	NA			C10H15N5O5	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(NC2=O)N	HAWVGILDKWDIDG-RVISBKTGSA-N	No	-1.7	285.107	0
53886983	NA			C19H21N3O4S	CCC1=NC(=CC(=O)N1CCOC2=CC=C(C=C2)CC3=C(NC(=O)S3)O)C	HNVRXLOMSCTFTA-UHFFFAOYSA-N	No	2.1	387.125	0
53848467	NA			C16H23N3O7	CC(C(C(=O)OCC(C(=O)OC1=CC=C(C=C1)CC(C(=O)O)N)N)N)O	GOBIBOIMFLBBDJ-YJRXYDGGSA-N	No	-3.8	369.154	0
53889896	SCHEMBL6650078			C8H12O5	CC(CC(=O)O)OC(=O)CC(=O)C	HPSXWFLUQVYJDN-UHFFFAOYSA-N	No	-0.1	188.068	0
53797611	NA			C8H15N2O5P	C1CN(CC(N1)C(=O)O)C=CCP(=O)(O)O	FGCPSCMSKYDGTI-UHFFFAOYSA-N	No	-4.5	250.072	0
53635844	NA			C4H10N2	CC=CC(N)N	ACPWGAXCVWNYSW-UHFFFAOYSA-N	No	-0.6	86.084	0
53645884	NA			C33H58N4O3	CCC1C(C2CC3C(C(C(N3)C4CC(C5C4NC(C5C)CC6C(C(C(N6)CC1N2)C)CC)O)CCC(=O)O)C)C	ZPTUVZVPNCXIDJ-UHFFFAOYSA-N	No	2.3	558.451	0
53982717	SCHEMBL230499			C10H16N2O4	C1CC(NC1)C(=O)N2CCC(C2C(=O)O)O	JZIYFOXZKMYPMV-PPSBICQBSA-N	No	-2.7	228.111	0
53684717	3r-hydroxyproline			C5H9NO3	C1CNC(C1O)C(=O)O	BJBUEDPLEOHJGE-SRBOSORUSA-N	No	-3.2	131.058	0
53822981	NA			C13H22NO6+	CC1(CC(=O)C(C(=O)C1)(C(C[N+](C)(C)C)O)C(=O)O)O	FXBRXWQEWNSRDH-UHFFFAOYSA-O	No	-0.7	288.145	1
53772394	NA			C10H11F5Si	C[Si](C)(C)C(C1=C(C(=C(C=C1)F)F)F)(F)F	DPNSKPLDTMBCOU-UHFFFAOYSA-N	No	NA	254.055	0
53804532	NA			C40H60O4	CCCCCC=CCC=CCC=CCC=CCCC(CCCCCCCCCC=CC=CC=CC=CC=CC(=O)O)C(=O)O	FKSUCXSBRYZWRE-UHFFFAOYSA-N	No	13.3	604.449	0
53718545	NA			C14H13N	C1C=NC2C=CC=CC2C3=CC=CC=C31	CFPZXFFLSNPECH-UHFFFAOYSA-N	No	2.4	195.105	0
53849631	o-carboxyphenyl glyoxal			C9H6O4	C1=CC=C(C(=C1)C(=O)C=O)C(=O)O	BVNXSQRWQGKXQJ-UHFFFAOYSA-N	No	0.5	178.027	0
53869460	NA			C22H35NO2	CCCCCCCCCC=CC=CC=CC=CC=CC(=O)NCCO	HCBYYVTYBQVKDL-UHFFFAOYSA-N	No	6.5	345.267	0
53745097	SCHEMBL116461			C27H47NO2	CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N(C)CC(=O)O)C)C	CXGYCNAPCKUBJN-JSJJMOICSA-N	No	6.1	417.361	0
53872971	9,27-hexatriacontadiene			C36H70	CCCCCCCCC=CCCCCCCCCCCCCCCCCC=CCCCCCCCC	YKBGSVSDMRMMPM-UHFFFAOYSA-N	No	17.8	502.548	0
53744899	NA			C5H5N3	C1=CC=NN=NC=C1	CXDSIISTWGKLDY-UHFFFAOYSA-N	No	-0.1	107.048	0
53869819	ZINC4208852			C36H48N4	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)CC)CC)N4)CC)CC)CC)CC)CC	YDMHBFJFHISTSS-UHFFFAOYSA-N	No	8.8	536.388	0
53653207	SCHEMBL93881			C3H4NO4P	C(C12C(=O)OP1(=O)N2)O	AOCKKVLWVGPVEC-ZMQIUWNVSA-N	No	-1.4	148.988	0
53976277	SCHEMBL1287858			C48H78O8	CC(CCC(=O)OC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C)C5CCC6C5(CCC7C6C(CC8C7(CCC(C8)O)C)O)C	JVDKFVUMSMHFPF-WGFWNZBPSA-N	No	9.3	782.57	0
53971948	NA			C39H66O3	CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(=O)C)C)C	JSGIREYCOONLJN-MZWLHUFJSA-N	No	13.2	582.501	0
53996435	NA			C12H12O12	C(C(=CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O)C(=O)O	KILMUTUKECUNTO-UHFFFAOYSA-N	No	-2.2	348.033	0
53685588	SCHEMBL102220			C31H41ClO8	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)OC(=O)CC)C)C)OC(=O)CC	BJQMFFOQQWEWAF-QQJDOTNWSA-N	No	4.1	576.249	0
53801657	SCHEMBL689072			C26H45NO2	CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NCC(=O)O)C)C	FIVYJDVXSOXCCD-OETQXAFKSA-N	No	5.6	403.345	0
53950718	SCHEMBL541696			C10H14N4O2	CC(C)CCC1=NC2=C(N1)C(=O)NC(=O)N2	JEFDYHWPYRIMCZ-UHFFFAOYSA-N	No	1.2	222.112	0
53888492	methyl L-glucopyranoside			C7H14O6	COC1C(C(C(C(O1)CO)O)O)O	HOVAGTYPODGVJG-VOJFLOGESA-N	No	-2.2	194.079	0
53886464	SCHEMBL1548000			C18H14O7	C1=CC(=C(C=C1C=CC(=O)OC2=C(C=CC(=C2)C=CC(=O)O)O)O)O	HNNACUJXXGBKTG-UHFFFAOYSA-N	No	2.6	342.074	0
53882095	SCHEMBL20375009			C9H11N5O3	CC(C(=O)C1=CN=C2C(=N1)C(=O)NC(N2)N)O	HKMZFFKYICNCJQ-UHFFFAOYSA-N	No	-1.4	237.086	0
53631515	NA			C24H18N4O4	C1=CC2=CC3=CC=C(N3)C4=C5C=CC(=C(C6=CC=C(N6)C=C1N2)C(=C(C(=C4O)O)O)O)N5	DNVAWWBWMVDTTH-UHFFFAOYSA-N	No	4.3	426.133	0
53680043	SCHEMBL7837665			C4H9NOS	C(CS)C(C=O)N	BFYYUELWUKXHLB-BYPYZUCNSA-N	No	-0.5	119.04	0
53952946	NA			C10H10N2O2	C1=CC=C(C=C1)CC2=C(NC(=O)N2)O	RQCTVASTIRUEFN-UHFFFAOYSA-N	No	0.9	190.074	0
53891100	Kaempferol 7-O-rhamnoside			C21H20O10	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O	HQNOUCSPWAGQND-UIXBWGQISA-N	No	0.6	432.106	0
53673710	SCHEMBL13583985			C13H21NO11	CC(=O)OCC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O	BBQWHUSTIZHQHQ-FWADUHFYSA-N	No	-3.5	367.111	0
53780574	NA			C36H66O2	CCCCCCCCCCCCCCCCCC(=O)C(CCCCCCC=CCC=CCCCCC)C=O	AJHNGOIKEDNOCB-UHFFFAOYSA-N	No	14.9	530.506	0
53780576	SCHEMBL8439741			C11H13NO7	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(O2)CO)O)O	DUYYBTBDYZXISX-GZBOUJLJSA-N	No	0.2	271.069	0
53868662	NA			C34H64O4	CCCCCCCCC=CCCCCCCC(CCCCCCCCCCCCCCCC(=O)O)C(=O)O	HBNRGTBJLHABQW-UHFFFAOYSA-N	No	14	536.48	0
53797511	NA			C13H22N5O23P5	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(N=C2N)C(COP(=O)(O)OP(=O)(O)O)(C(=O)O)O	FGBGKTILYKHDFL-QWTVMCEYSA-N	No	-9.8	770.939	0
53689411	SCHEMBL7689858			CH4O4P+	C(=O)[P+](O)(O)O	DEKIDEYQTCGZRM-UHFFFAOYSA-N	No	-1.7	110.985	1
53872964	NA			C18H18O8	COC1=C(C=CC(=C1)CC(=O)O)OC(=O)C(C2=CC(=C(C=C2)O)OC)O	HEKQEGABNRVZPZ-UHFFFAOYSA-N	No	1.8	362.1	0
53946834	SCHEMBL474163			C12H17NO	CCC1=CC=CC=C1C(=O)N(C)CC	JBQDMDOQOVFOKH-UHFFFAOYSA-N	No	2.1	191.131	0
53953243	NA			C14H20O4	CCCCCCCCC1=C(C(=C)C(=O)O1)C(=O)O	JFWVMTHNNSQZEI-UHFFFAOYSA-N	No	4	252.136	0
53675528	66202-65-1			C4H6O	CC=C1CO1	VVVMWBWXKNRXDI-UHFFFAOYSA-N	No	0.6	70.042	0
53889880	NA			C12H22O12S	C(C1C(C(C(C(O1)(O)SC2(C(C(C(C(O2)CO)O)O)O)O)O)O)O)O	HPSQIVXLXYBNQM-KJOSSORGSA-N	No	-4.9	390.083	0
53889254	NA			C21H25NO	CC(C)(C)C#CC=CCN(CC1=CC=CC2=CC=CC=C21)CO	HPIQVVPIGJZHBW-UHFFFAOYSA-N	No	5	307.194	0
53739330	NA			C7H9NO4	C1=C(N(C(=C1)O)CCC(=O)O)O	CTLSKMDLPQDCHH-UHFFFAOYSA-N	No	0.1	171.053	0
53749635	SCHEMBL1133976			C19H20O4	CCCCOC(=O)C1=C(C(=CC=C1)CC2=CC=CC=C2)C(=O)O	DAENCWRBWQCRQD-UHFFFAOYSA-N	No	4.5	312.136	0
53683157	SCHEMBL11464502			C16H14N2	C1=CC=C(C=C1)C2=CC=CC=C2CC3=NC=CN3	BIBLZCNVRSCLSI-UHFFFAOYSA-N	No	3.6	234.116	0
53708903	ZINC2558822			C18H28	C1CC2CCC3CCC4CCC5C4C3C2C(C1)C5	HWCJYOXMLADQQR-UHFFFAOYSA-N	No	6.6	244.219	0
53726129	SCHEMBL2821897			C9H19N3O4	C(CCN)CC(C(=O)OCC(C(=O)O)N)N	CKPSQKYHBPKIFS-BQBZGAKWSA-N	No	-4.2	233.138	0
53783499	dimethoxyhydrocinnamic acid			C11H14O4	COC(CC1=CC=CC=C1)(C(=O)O)OC	DWXBSRDVFSJLGI-UHFFFAOYSA-N	No	1.4	210.089	0
53870685	24-ethylcholesta-5,22-dien-3beta-ol			C29H48O	CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	HCXVJBMSMIARIN-OAIXMFQVSA-N	No	8.6	412.371	0
53695273	dimethylaminoethylmethacrylic acid			C8H15NO2	CC(=CCCN(C)C)C(=O)O	BQBYBPAPSIWHCE-UHFFFAOYSA-N	No	-1.4	157.11	0
53761718	NA			C21H32O5S	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C	DIJBBUIOWGGQOP-CJVRVNJJSA-N	No	3.8	396.197	0
53809877	Myricetin 3-O-galactoside			C21H20O13	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O	FOHXFLPXBUAOJM-OPAWWROQSA-N	No	0	480.09	0
53639388	NA			C22H36N2O18	C(CN(CC(=O)O)CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)N(CC(=O)O)CC(=O)O	AEZJFXJCHHFZAG-DBPDBBQRSA-N	No	-10.4	616.196	0
53730846	SCHEMBL975884			C10H12N2O4	C1=CC(=C(C(=C1)O)C(=O)CC(C(=O)O)N)N	CNTMGUYNFMNYLJ-LURJTMIESA-N	No	-2.5	224.08	0
53713055	SCHEMBL991016			C27H42O9	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C(=O)O)O)O)O)O	CBVIQTRBPLDFEH-GQKAPOOHSA-N	No	-0.3	510.283	0
53713139	NA			C25H16Cl2O9	CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=CC(=CCC5C(=O)O4)C(=O)O)Cl)OC(=O)C)Cl	CBWQSZOASKQTAF-UHFFFAOYSA-N	No	3.6	530.017	0
53688187	NA			C18H29N5O4	CCCCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)OCCCC	BLJKYXGTEIIXRL-SCFUHWHPSA-N	No	2.7	379.222	0
53726695	SCHEMBL5499655			C5H10N2O2S	CC(CNC(=O)N)C(=O)S	CKZGMNJZZIRORC-UHFFFAOYSA-N	No	-0.5	162.046	0
53712646	NA			C4H8N3OP	CN1C=C(N(C1=N)P)O	CBNPRKNUAKTKQX-UHFFFAOYSA-N	No	-0.7	145.04	0
53940062	AKOS013432186			C8H15NO3	CCN(CCO)CC(=C)C(=O)O	IXDVHBBLECZEKK-UHFFFAOYSA-N	No	-2.4	173.105	0
53785553	NA			C14H10O6	C1=CC=C(C(=C1)C(=O)O)OC(=O)C2=C(C(=CC=C2)O)O	DYGNHTBCMVGMIE-UHFFFAOYSA-N	No	2.7	274.048	0
53737624	phosphoribosyl glycinamide			C7H15N2O8P	C(C1C(C(C(O1)NC(=O)CN)OP(=O)(O)O)O)O	CSHVXWXZWMBLGD-HJZCUYRDSA-N	No	-6.3	286.057	0
53750720	NA			C19H14N4O6	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)N=NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])O	DAXGPCOGZXCVGF-UHFFFAOYSA-N	No	4.3	394.091	0
53969229	NA			C20H30O	CCCCCCCCCC=CC=CC=CC=CCC=C=O	LVWWSDOISTVILW-SSVNFBSYSA-N	No	8.2	286.23	0
53741488	SCHEMBL77329			C21H6Cl6O7	C1=CC2=C(C=C1O)OC3=C(C24C5=C(C(=C(C(=C5Cl)C(=O)O)Cl)Cl)C(=O)O4)C(=C(C(=C3Cl)O)Cl)Cl	CUWOKOSLSLLZST-UHFFFAOYSA-N	No	6.7	581.822	0
53719452	NA			C23H32N5O2+	CCNC1=C2C(=[N+](C=N1)CC3=CC(=C(C=C3)OC)OC4CCCC4)N=C(N2)C(C)C	ASRYQIJQYRAXFE-UHFFFAOYSA-O	No	4.9	410.256	1
53814844	NA			C6H11IO5	C(C(C(=O)C(C(CI)O)O)O)O	FRPLKEBCIAHMRN-MROZADKFSA-N	No	-1.5	289.965	0
53519970	SCHEMBL651398			C15H18F3N3O3	CC(=O)N1CCC(CC1)NC(=O)NC2=CC=CC=C2OC(F)(F)F	LZMRLHWJCWZIGE-UHFFFAOYSA-N	No	2.2	345.13	0
53973264	NA			C4H3NO2S	C1=CSC2N1C(=O)O2	JTCJHLLFFDVSII-SCSAIBSYSA-N	No	0.6	128.988	0
53990105	SCHEMBL1537300			C8H16N2O3	CCC(C)C(C(=O)OC(=O)CN)N	KEGMRXQMVPQRRS-FSPLSTOPSA-N	No	-0.2	188.116	0
53675975	NA			C9H19NO3S	CC(CSCCC(CO)O)NC(=O)C	BDEQITZLPMDAKC-YOXFSPIKSA-N	No	-0.3	221.109	0
53731524	NA			C21H30O5	CC12CC(C3C(C1CCC2C(=O)CO)CCC4C3(CC(=O)C(=O)C4)C)O	COFKGNGUZQIBPA-SKWDUAAXSA-N	No	1.6	362.209	0
53677396	NA			C29H50NO+	CC(CCC=[N+](C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C	FDCUJDDJRYEBPH-QVBWBXIESA-N	No	6.3	428.389	1
53905912	SCHEMBL6033505			C8H16N2O5	CC(C(C(=O)OCCC(C(=O)O)N)N)O	IAIRPRSRLVDCLH-SRQIZXRXSA-N	No	-4.2	220.106	0
53674272	NA			C26H41NO	CCCCCC=CCC=CCCCCCCCC(=O)NCC1=CC=CC=C1C	BCAJKPWNVGUPRD-UHFFFAOYSA-N	No	8.2	383.319	0
53633954	1H-Imidazole-5-propanoicacid, b-[(2-amino-2-carboxyethyl)thio]-			C9H13N3O4S	C1=C(NC=N1)C(CC(=O)O)SCC(C(=O)O)N	ABJUPPXFQYZWTK-DSEUIKHZSA-N	No	-3.5	259.063	0
53657171	BDBM50054398			C19H26N4O3	COC1=CC=CC=C1N2CCN(CC2)CN3C(=C4CCCCN4C3=O)O	AQSDXGYFPPUAQZ-UHFFFAOYSA-N	No	1.8	358.2	0
53654612	SCHEMBL6551990			C15H12Br3ClO2	CC(C)(C1=CC=C(C=C1)O)C2=C(C(=C(C(=C2Br)Br)O)Cl)Br	APAODYYKOZMIFU-UHFFFAOYSA-N	No	6.7	497.806	0
53977439	Glycine 2-chlorophenyl ester			C8H8ClNO2	C1=CC=C(C(=C1)OC(=O)CN)Cl	JVXZQFRXAHFMTO-UHFFFAOYSA-N	No	1.3	185.024	0
53809081	SCHEMBL2274342			C10H15NO4	C1CCCC(=O)NC(C(=O)CC1)C(=O)O	FNVCZEBXUHZESB-VIFPVBQESA-N	No	1.2	213.1	0
53775115	NA			C9H17N3O2	CC=CC(=NC(CCCN)C(=O)O)N	DRJGFPZJOKEQBS-SSDOTTSWSA-N	No	-2.6	199.132	0
53675812	SCHEMBL1951211			C42H74O2	CCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	BDBPUUADYAQHAV-XLPWBTRUSA-N	No	15.9	610.569	0
53925503	NA			C10H11N	CC1C2=CC=CC=C2CC=N1	INMRCPGENRCQNR-UHFFFAOYSA-N	No	1.4	145.089	0
53931395	NA			C13H12N2O3	C1=CC=C2C(=C1)C=C(N2)C=CC(=O)NCC(=O)O	IRJBHIVSCXQDEO-UHFFFAOYSA-N	No	1.4	244.085	0
53823649	SCHEMBL2260606			C8H16N2O4S	CSCCC(C(=O)OCC(C(=O)O)N)N	FXMUHQZXHNDOLK-WDSKDSINSA-N	No	-3.3	236.083	0
53834379	SCHEMBL3236382			C33H46O4	CCCCCCOC(CC1=CC=CC=C1)C(=O)OC2CCC3C2(CCC4C3CCC5=CC(=O)CCC45)C	GEQPZLIBOGXSLV-LJFKRCKPSA-N	No	7.4	506.34	0
53951508	SCHEMBL6905430			C6H13BO8	B(O)(O)OC(C=O)C(C(C(CO)O)O)O	JESSMMXUWUVREK-JGWLITMVSA-N	No	NA	224.07	0
53871733	n-acetyl-s-(9,10-dihydro-9-hydroxy-10-phenanthryl)-l-cysteine			C19H19NO4S	CC(=O)NC(CSC1C(C2=CC=CC=C2C3=CC=CC=C13)O)C(=O)O	HDPUVQANFUQYKU-AOCRQIFASA-N	No	1.9	357.103	0
53831394	NA			C10H12N2O2	C1=CC2=C(C=C1O)C(=CN2)CCNO	GCSAHVBRUBTUNJ-UHFFFAOYSA-N	No	0.2	192.09	0
53870959	SCHEMBL4254628			C9H14F2N3O13P3	C1C(C(OC1N2C=CC(=NC2=O)N)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)(F)F)O	HDBYBOMYGFENAX-JHYUDYDFSA-N	No	-4.8	502.971	0
53878046	3,6-Dihydroxypregnan-20-one			C21H34O3	CC(=O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	HHUZGDMRRLQZIQ-PMVLDCCVSA-N	No	3.5	334.251	0
53790162	SCHEMBL1120976			C18H16N2O	CC1=C(NC2=CC=CC=C12)C3=C(C4=CC=CC=C4N3)CO	FBGOIPVOKDXCCM-UHFFFAOYSA-N	No	3.4	276.126	0
53946133	(imidazolylbiphenylyl)sulfonylurea			C16H14N4O3S	C1=CC=C(C=C1)C2=C(C(=CC=C2)C3=NC=CN3)S(=O)(=O)NC(=O)N	JBENVYOFAZTVJI-UHFFFAOYSA-N	No	1.5	342.079	0
53629486	heme			C34H32FeN4O4	CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)[O-].[Fe+2]	KABFMIBPWCXCRK-UHFFFAOYSA-L	Yes	NA	616.177	0
53630389	AEBSF			C8H11ClFNO2S	[H+].C1=CC(=CC=C1CCN)S(=O)(=O)F.[Cl-]	WRDABNWSWOHGMS-UHFFFAOYSA-N	Yes	NA	239.018	0
53850837	Cefotaxime, 98%			C16H17N5O7S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	GPRBEKHLDVQUJE-YGRLFVJLSA-N	No	-1.4	455.057	0
53630345	Farmorubicin			C27H30ClNO11	[H+].CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.[Cl-]	MWWSFMDVAYGXBV-FGBSZODSSA-N	Yes	NA	579.151	0
53880406	cefmenoxime			C16H17N9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	HJJDBAOLQAWBMH-NCWAPJAISA-N	No	0	511.051	0
53662469	Diacetoxyscirpenol			C19H26O7	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	AUGQEEXBDZWUJY-DJCQZOPMSA-N	No	0.2	366.168	0
53990264	cefuroxime axetil			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-JTZOJZGNSA-N	No	0.9	510.106	0
53990265	cefuroxime axetil			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-LRAMAQCOSA-N	No	0.9	510.106	0
53650916	allyl cysteine			C6H11NO2S	C=CCNC(CS)C(=O)O	AMPHKYRLSOPVBX-YFKPBYRVSA-N	No	-1.9	161.051	0
53882981	120555-31-9			C27H36N2O2	CCCCCC(=CC=CC(=O)NC(C)CCCC1=CN=CC=C1)C2=CC=C(C=C2)OC	HLCHRSFXEXAMLU-UHFFFAOYSA-N	No	7	420.278	0
53779165	153463-21-9			C27H39F7O	CC(CCCC(C(F)(F)F)(C(F)(F)F)F)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	DUAIJEYNEJQOCE-QSHWPSJXSA-N	No	9.3	512.289	0
53640932	cefditoren pivoxil			C25H28N6O7S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	AFZFFLVORLEPPO-LFABVHOISA-N	No	4.7	620.118	0
53915611	Ro-48-3656			C18H24N4O6	CC(C(=O)N1CCC(CC1)OCC(=O)O)NC(=O)C2=CC=C(C=C2)C(=NO)N	IGVCMKIDNIJWLV-NSHDSACASA-N	No	0.3	392.17	0
53842761	Benzyl beta-D-allopyranoside			C13H18O6	C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O	GKHCBYYBLTXYEV-SYLRKERUSA-N	No	-0.7	270.11	0
53694666	5,6-dihydro-5'-azacytidine			C8H14N4O5	C1CN(C(=O)N=C1N)C2C(C(C(O2)NO)O)O	BPRCGRFVRRQDLO-BNHYGAARSA-N	No	-2.9	246.096	0
53780488	74915-85-8			C27H44O9	CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)O)O	DUXHVCKABSGLJH-UZIWTIOOSA-N	No	2.4	512.299	0
53798886	5,5-Dimethyl-2-(1-methylethylidene)cyclohexanone			C11H18O	CC(=C1CCC(CC1=O)(C)C)C	FGZJIVRGNGYVMF-UHFFFAOYSA-N	No	3.2	166.136	0
53990279	1,2:5,6-Di-O-isopropylidene-|A-D-gulofuranose			C12H20O6	CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)O)C	KEJGAYKWRDILTF-UVPGXSHXSA-N	No	0	260.126	0
53836205	1,2-Dimyristoylphosphatidylmethanol			C32H63O8P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCCCC	GFVIMEJDNBYXDC-SSEXGKCCSA-N	No	11.3	606.426	0
53697543	142628-07-7			C12H17BrClF2N3O6S	C(CC(=O)NC(CSC(C(Cl)Br)(F)F)C(=O)NCC(=O)O)C(C(=O)O)N	BRPUCZJRWCXOAH-UHFFFAOYSA-N	No	-1.9	482.968	0
53748860	beta-methyltryptophan			C12H14N2O2	CC(C1=CNC2=CC=CC=C21)C(C(=O)O)N	CZSQAYAIWDEOSA-QRIDDKLISA-N	No	-1	218.106	0
53817652	Cellopentaose			C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O	FTNIPWXXIGNQQF-XVWCYLMQSA-N	No	-11.2	828.275	0
53846562	3-hydroxycholestan-26-oic acid			C27H46O3	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	GMTQWYNNGJJVNK-KRLCLRCGSA-N	No	7.9	418.345	0
54226752	NA			CH4N4	C(N=N)N=N	QGJLQLXDTUSXKS-UHFFFAOYSA-N	No	1.7	72.044	0
54303434	NA			C6H11FO6	C(C(C(C(=O)C(C(O)F)O)O)O)O	SFVFPTRWEVPDPE-KCLVSGOISA-N	No	-2.8	198.054	0
54286207	SCHEMBL6393213			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(C(=O)CC(C4)O)C)C	RUHCWQAFCGVQJX-SRDAZNEYSA-N	No	7.3	400.334	0
54410655	NA			C18H30O2	C1CC2CCC3C4CCC(CC4CCC3C2C1)C(O)O	VTWPZCXFMUVVJZ-BBLQPCNESA-N	No	5	278.225	0
54050040	86490-45-1			C18H32O3	C(CCCCCCC=CC=CC(=O)O)CCCCCCO	LSFQETKRPYYPIB-UHFFFAOYSA-N	No	6.1	296.235	0
54052793	SCHEMBL114551			C10H9NO3	C1=CC=C2C(=C1)C(=C(N2)CC(=O)O)O	LUCMHWVFHHFPOM-UHFFFAOYSA-N	No	1.2	191.058	0
54079788	SCHEMBL466042			C28H44O2	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)(O)O)C	MMHAJDMCLKSMTK-LPSGCWJUSA-N	No	6.7	412.334	0
54091660	BDBM32023			C22H24N2O8	CC1(C2CC3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O	MUHBBHLZPHKTTR-GWFFGYACSA-N	No	0.4	444.153	0
54395233	SCHEMBL231480			C5H6N5S+	CC1=NN[N+](=N1)C2=NC=CS2	VJLXIHLTQPWVAP-UHFFFAOYSA-O	No	2.2	168.034	1
54100201	CTK6D7048			C45H76O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	NAACPBBQTFFYQB-JYIKYLOUSA-N	No	15.9	648.585	0
54061532	SCHEMBL19750			C9H7NO6	CC(=O)OC1=CC=CC=C1C(=O)O[N+](=O)[O-]	MABOJVBZGLJSDS-UHFFFAOYSA-N	No	1.6	225.027	0
54277830	NA			C43H53NO14	CC1C(CC2(C(C3C(C(CC4C3(CO4)OC(=O)C)O)(C(=O)C(=O)C1C2(C)C)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C(C(C6=CC=CC=C6)NC(=O)OC(C)(C)C)O	ROQZUJKOMJECOM-CJQOFVABSA-N	No	3.4	807.347	0
54298536	SCHEMBL10933522			C15H26N2O5	CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1C(O1)C(=O)O	SCMSYZJDIQPSDI-UNXYVOJBSA-N	No	1.6	314.184	0
54079209	SCHEMBL379410			C15H11I4NO4	C1=CC(=CC=C1C(C(C(=O)O)(N(I)I)I)I)OC2=CC=C(C=C2)O	MLWODHCUQOMOGD-WUJWULDRSA-N	No	2.6	776.687	0
54067296	erythro-3-Pentulose			C5H10O5	C(C(C(=O)C(CO)O)O)O	WXYXERHRDKEISL-ZXZARUISSA-N	No	-2.7	150.053	0
54339815	SCHEMBL357537			C20H32O3	CCCCCCCCC(CCC=CC=CC=CC=CC(=O)O)O	TYCYGLFFOSNBLU-IBGZPJMESA-N	No	6.1	320.235	0
54459859	SCHEMBL3729490			C10H18O8	CC(CC(=O)OC(C=O)C(C(C(CO)O)O)O)O	XAWBPYABWCVXCY-CKHSKJMOSA-N	No	-3.2	266.1	0
54004277	NA			C5H9N4O3S+	CC(=O)N(N=[NH+]C(=S)N)OC(=O)C	ZACNTIJTGUHGCP-UHFFFAOYSA-O	No	0.2	205.04	1
54009491	SCHEMBL592949			C12H10Cl4N4	C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)N)N)N)Cl)Cl)N	KRGZFDSEUZCSAT-UHFFFAOYSA-N	No	3.3	351.963	0
54311360	NA			C36H58O3	CCCCCCCCCCCCCCCC(=O)OC(=O)C=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	SLCSFDSJAUMVCI-UHFFFAOYSA-N	No	13.7	538.439	0
54485465	SCHEMBL180586			C14H20N2O4S	CSCCC(C(=O)OC1=CC=C(C=C1)CC(C(=O)O)N)N	XRZBAXVZOYJCGR-RYUDHWBXSA-N	No	-1.5	312.114	0
54224274	Cholest-8-en-3-ol			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C	QETLKNDKQOXZRP-JXCSPBJDSA-N	No	8	386.355	0
54052933	SCHEMBL15263313			C29H40N2O3	CC12CCC3C(C1CCC2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC	LUFAORPFSVMJIW-PADIXYOTSA-N	No	4	464.304	0
54423735	NA			C21H33F3	CCCCCC=CCC=CCC=CCC=CCCCCC(F)(F)F	WCPGGORUUTYGCO-UHFFFAOYSA-N	No	8.8	342.253	0
54079164	allantoin, enol-form			C4H6N4O3	C1(=C(NC(=O)N1)O)NC(=O)N	MLVVTNIFHMERMU-UHFFFAOYSA-N	No	-2.2	158.044	0
54416523	BDBM52947			C22H24N2O8	CC1C2C(C3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O	VXVNYCRICCVPTD-MULYGRJNSA-N	No	0.6	444.153	0
54205727	octadecatetraenoic acid methyl ester			C19H30O2	CCCCCCCCCC=CC=CC=CC=CC(=O)OC	PSIPFWSTKQKADP-UHFFFAOYSA-N	No	7.1	290.225	0
54072659	BDBM50011780			C7H9N2O+	C[N+]1=CC=CC=C1CN=O	MHOAUIZFSQGCNM-UHFFFAOYSA-N	No	0.3	137.071	1
54194051	SCHEMBL12544245			C12H24N4O7	C(CC(C(=O)OCC(=O)C(C(C(CO)O)O)O)N)CN=C(N)N	PKNONKLHRIKIEH-MVHNUAHISA-N	No	-4.4	336.164	0
54013354	SCHEMBL5696921			C11H14N4O4	C1=CC(=CC=C1NC(=O)CCC(C(=O)N)N)[N+](=O)[O-]	KTXPBUXQGDQOSI-VIFPVBQESA-N	No	-0.7	266.102	0
54034926	SCHEMBL1396465			C8H18N4O2	CC(CC(C(=O)O)NC)CN=C(N)N	LIGHWRNWXZFVQU-GDVGLLTNSA-N	No	-3.2	202.143	0
54413478	NA			C18H20N2O6	CCOC(=O)C1=C(N=C(C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C	VVTJQHCRBOHFTD-BZSJEYESSA-N	No	2.2	360.132	0
54021163	SCHEMBL3837557			C22H28FN3O8	CC(C)C(C(=O)NC(C)C(=O)N(C(CC(=O)O)C(=O)C(=O)CF)C(=O)OCC1=CC=CC=C1)N	KZAABXGRCQBNKB-YEWWUXTCSA-N	No	-1.4	481.186	0
54178976	SCHEMBL20070			C20H41NO2	CCCCCCCCCCCCCC=CC(C(C(C)OC)N)O	PALMKPQNNCMQME-UHFFFAOYSA-N	No	6.3	327.314	0
54149437	SCHEMBL731592			C6H8O5	CC(C(=O)O)OC(=O)C(=O)C	OGSBZWITKXVLIV-UHFFFAOYSA-N	No	0	160.037	0
54016452	SCHEMBL9163090			C9H10O5	C1=CC=C(C=C1)C(C(=O)O)(O)OCO	KVYNYEITKRZJQD-UHFFFAOYSA-N	No	0	198.053	0
54430370	NA			C22H36ClNO	CCCCCC=CCC=CCC=CCC=CCCCCNC(=O)CCl	WHAZXZVXLLMCTG-UHFFFAOYSA-N	No	7.1	365.249	0
54017435	SCHEMBL3338014			C8H15NO	CC1CC1(C)C(=O)N(C)C	KWOJRUXATGLSHQ-UHFFFAOYSA-N	No	1	141.115	0
54481357	NA			C22H38O7	CCCCCCCCCCCCCCCC(=O)OCC(C1C(=O)C(C(=O)O1)O)O	XPFDDTOPAAQPGY-ADFYKPTQSA-N	No	6.5	414.262	0
54133132	NA			C7H7ClN2	C1=CC=C(C(=C1)CN=N)Cl	NVTLRHIGLPEFTR-UHFFFAOYSA-N	No	3.1	154.03	0
54240982	SCHEMBL26947			C15H12Br4O2	CC(C)(C1=CC=C(C=C1)O)C2=C(C(=C(C(=C2Br)Br)O)Br)Br	QPZHSCPXMCTYON-UHFFFAOYSA-N	No	6.8	543.753	0
54121414	SCHEMBL2551618			C15H28O	CC1CCC(CCC(C(=O)CC1)C)C(C)C	NNYHIVNQMWPBFK-MCIONIFRSA-N	No	5	224.214	0
54303135	2-Methyl-2-hydroxypentane-1,5-dial			C6H10O3	CC(CCC=O)(C=O)O	GJRXTTOBZNGRLH-UHFFFAOYSA-N	No	-0.9	130.063	0
54363199	NA			C25H15NO9	C1=CC2=C(C=C1C(=O)ON3C(=CC=C3O)O)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC2=O	UNYDXPRSNNDRDK-UHFFFAOYSA-N	No	4	473.075	0
54046473	SCHEMBL1002981			C8H18N4O2	CNC(CCCN(C)C(=N)N)C(=O)O	LPXQXJCKIVPYEJ-LURJTMIESA-N	No	-3.1	202.143	0
54053984	NA			C24H44O7	CCCCCCCCC=CCCCCCCCC(=O)OC1C(C(C(C(O1)CO)O)O)O	LUXUAZKGQZPOBZ-CXDZAULZSA-N	No	5.5	444.309	0
54138656	SCHEMBL1166481			C6H6N2O	C1=CC=NC(=C1)CN=O	NZNHTKNELYIQNB-UHFFFAOYSA-N	No	0.3	122.048	0
54154182	SCHEMBL6014756			C9H22N2	CC(C)(C)C(C)(C(C)(C)N)N	OJWCXLKZZPLFGR-UHFFFAOYSA-N	No	0.9	158.178	0
54439776	SCHEMBL1661385			C26H47NO3S	CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NCCS(=O)(=O)O)C)C	WNGWGADHZMCCIP-HRYBHPBISA-N	No	5.4	453.328	0
54442023	NA			C20H34	CC(CCC=C(C)CCC=C(C)CCC=C(C)C)C=C	LRPBFUJRLRATSH-UHFFFAOYSA-N	No	7.9	274.266	0
54330786	NA			C6H3ClN2O4	C1=CC(=C2C(=C1[N+](=O)[O-])ONO2)Cl	SYEVDYOIXLBQNK-UHFFFAOYSA-N	No	2.1	201.978	0
54015812	NA			C2H4N4S	C(=S)N=NC(=N)N	KVNWLBWYYQQAIM-UHFFFAOYSA-N	No	0.3	116.016	0
54118802	NA			C12H22O11	C(C1C(C(C(C(O1)OCC(=O)C(C(C(CO)O)O)O)O)O)O)O	NMELTECMHKKXLF-ZOIDUMEKSA-N	No	-4.8	342.116	0
54170601	tyrosine-tyrosinate			C18H20N2O5	C1=CC(=CC=C1CC(C(=O)OC2=CC=C(C=C2)CC(C(=O)O)N)N)O	OUTFKSHSUPFSIY-HOTGVXAUSA-N	No	-0.9	344.137	0
54246162	SCHEMBL1534147			C10H8FNO2	COC1=CC=CC2=C1NC(=O)C(=C2)F	QTKJKYVHYWRRKH-UHFFFAOYSA-N	No	1.6	193.054	0
54430824	NA			C19H26FINO2+	C[N+]1(C2CCC1C(C(C2)C3=CC=C(C=C3)I)C(=O)OC)CCCF	LQSWRXLBSQCRFS-UHFFFAOYSA-N	No	4	446.099	1
54147297	NA			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-WWHWCFRSSA-N	No	6.8	400.334	0
54092435	NA			C7H14O6	CC(C(C(=O)C(C(CO)O)O)O)O	MUULAOHCJDZSBH-JPCDQAEASA-N	No	-2.8	194.079	0
54247654	NA			C8H13N3O5	CNC(=O)C(=CCC(COC)[N+](=O)[O-])N=O	QUKWEKATKUCRON-UHFFFAOYSA-N	No	0.1	231.086	0
54404402	SCHEMBL14972			C11H10O5	CC(=O)OC1=CC=CC=C1C(=O)OC(=O)C	VPQJVLFFIPVMAB-UHFFFAOYSA-N	No	1.2	222.053	0
54381237	NA			C14H12N2O6	C1C=C(C(=C(O1)C(=O)N)C=O)C2=CCOC(=C2C=O)C(=O)N	VAAXSCZVBCTOFC-UHFFFAOYSA-N	No	-2.4	304.07	0
54047369	o6-carboxymethyl-2'-deoxy-guanosine			C12H15N5O6	C1C(C(OC1N2C=NC3=C2N=C(N=C3OCC(=O)O)N)CO)O	LQMSDHNRPMNYLK-RRKCRQDMSA-N	No	-0.3	325.102	0
54198589	SCHEMBL6866637			C8H15NO4S	CC(=O)NC(CCCO)(CS)C(=O)O	PNPGKARSNSKCAH-QMMMGPOBSA-N	No	-0.7	221.072	0
54197399	NA			C20H19NO3S	C1CC2=C(C=CC(=C2)CC3=C(NC(=O)S3)O)OC1CC4=CC=CC=C4	PMUPDWITIYZSPY-UHFFFAOYSA-N	No	4.4	353.109	0
54408708	SCHEMBL289329			C9H16O2	C(CCCO)CCC=CC=O	VSOPTMREESZTBI-UHFFFAOYSA-N	No	1.6	156.115	0
54063667	SCHEMBL11442771			C23H34O4	CC(CC(=O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	MBLYZRMZFUWLOZ-VFZSZEAOSA-N	No	3.4	374.246	0
54280681	SCHEMBL15064808			C11H7N2O3+	C1=CC=C(C=C1)[N+]2(C(=O)C=CC2=O)N=C=O	HJANFJKGKOCISN-UHFFFAOYSA-N	No	2.5	215.046	1
54440129	29350-74-1			C18H32O3	CCCCCC(CCCCCCCC=CC=CC(=O)O)O	WNNAFKXYLOKMNY-UHFFFAOYSA-N	No	5.7	296.235	0
54197482	NA			C6H14O12P2	C(C(C(C(=O)C(COP(=O)(O)O)O)O)O)OP(=O)(O)O	PMWDZCANQJYEEV-MCZAYYIJSA-N	No	-5.5	339.996	0
54118101	NA			C11H16O2	CC1CCC2C(C2(C1)C=O)(C)C=O	NLTFDMZJQFDLMJ-UHFFFAOYSA-N	No	1.4	180.115	0
54213437	SCHEMBL5808705			C11H21NO7	CC(=O)CC1(CC(C(C(O1)C(C(CO)O)O)N)O)O	LZGDUCNUFOEBDJ-FHMMKVKMSA-N	No	-3.1	279.132	0
54223272	NA			C33H59N11O12S	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)N	QECKCAGJXBBBCA-QGMLIMAUSA-N	No	-6.2	833.407	0
54109754	NA			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-SRLRMZTOSA-N	No	4	458.23	0
54452607	NA			C45H78O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)CCCCCCCCC=CCCCCCCCC(=O)O)C)C	WVZMKDNHJCSYJX-XBNLYPRCSA-N	No	16.8	650.6	0
54467820	SCHEMBL1081737			C24H31N7O7	CCN(C=O)C(C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O)O	XGEUXUWQOHFDSY-WXAYOIAKSA-N	No	0.2	529.228	0
54276833	NA			C9H11NO8	C(CC(=O)O)C(C(=O)C(C(=O)C(=O)O)C(=O)O)N	RNZCHNWWKFDVGE-WWLRPLJCSA-N	No	-4	261.048	0
54289881	NA			C10H17N3O6S	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N	RWSXRVCMGQZWBV-PRJDIBJQSA-N	No	-4.5	307.084	0
54007026	NA			C22H37NO7S	CCCCCCCCC=CCCCCCCCC(=O)ON1C(=CC(=C1O)S(=O)(=O)O)O	KPPPEEBFUWLQHA-UHFFFAOYSA-N	No	7.6	459.229	0
54331769	NA			C22H37NO2	CCCCCC=CCC=CCC=CCC=CCCCCNCC(=O)O	SYVLWSBAKCQOBP-UHFFFAOYSA-N	No	4	347.282	0
54301825	SCHEMBL1275448			C21H29N5O4	CC(C)CC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)C(=O)C(CC2=CN=CN2)N	SETHRHBTCVMBTL-ROUUACIJSA-N	No	-1	415.222	0
54483113	NA			C3H4NOP	C1C=CP=NO1	XQKIAXHLJBULSS-UHFFFAOYSA-N	No	0.5	101.003	0
54068382	SCHEMBL177772			C13H18N6O5	CCN(C=O)C(C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)O	MERBRPKLASHSEH-AVJXGTSZSA-N	No	-1	338.134	0
54216798	NA			C6H8O6	C(C(=O)C1C(C(C(=O)O1)O)O)O	PZTBFBJIHQUDGC-MROZADKFSA-N	No	-1.7	176.032	0
54159471	SCHEMBL999366			C10H12N4O4S	C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COS)O)O	ONKOJYWKEQCNFS-FDDDBJFASA-N	No	-1.1	284.058	0
54084505	SCHEMBL1953889			C19H20ClIN6O5	CN(C=O)C(C1C(C(C(O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)O)O)O	MPLQINDEFGJHHR-DGYCUNQMSA-N	No	1.5	574.023	0
54163768	SCHEMBL669627			C6H10O10S	C1(C(C(OC(C1O)OS(=O)(=O)O)C(=O)O)O)O	OQFRCXVRZLHNQY-AQKNRBDQSA-N	No	-2.7	273.999	0
54463764	Hexanoyllysine			C12H24N2O3	CCCCCC(=O)NCCCCC(C(=O)O)N	XDKVCMBARNEADF-JTQLQIEISA-N	No	-1.1	244.179	0
54020114	NA			C9H19N	CC1(C(N1)(C)C(C)(C)C)C	KYIKAJPNCUXRQP-UHFFFAOYSA-N	No	2.2	141.152	0
54371482	67870-51-3			C17H28O3	CCCCCC(CCCCC=CC=CC=CC(=O)O)O	UTMYMTCNAIVBEK-UHFFFAOYSA-N	No	4.8	280.204	0
54305112	NA			C9H16N4O3	CC1=C(N=C(N1)NCCCC(C(=O)O)N)O	SGYDNAPOJZORFJ-LURJTMIESA-N	No	-2.1	228.122	0
54069298	Niguldipine(+)			C36H39N3O6	CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCCN3CCC(CC3)(C4=CC=CC=C4)C5=CC=CC=C5)C	MFGFAKSTFYWAKE-UHFFFAOYSA-N	No	6.2	609.284	0
54219292	NA			C4H5N3O	C1C2=C(NC(=O)N21)N	QBKIGBNGDYTHNG-UHFFFAOYSA-N	No	-1.6	111.043	0
54333128	SCHEMBL3236621			C9H16N2O4	CC(C(C(=O)OC(=O)C1CCCN1)N)O	SZSONRAGYKEUGH-VQVTYTSYSA-N	No	-1.1	216.111	0
54305760	NA			C20H25N3O	CCCCCC1=CC(=CC2=C(C=C(N2)C3=CC=CN3)OC)NC1=C	SHJCXLRWNZWNJE-UHFFFAOYSA-N	No	4.6	323.2	0
54446238	NA			C12H12O6	C1=CC=C(C=C1)OC2C(OC(=O)C2=O)C(CO)O	WRSQZAXMEJCONL-OZRKRLJNSA-N	No	0.3	252.063	0
54322701	SCHEMBL4269166			C15H10O8S	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)OS(=O)(=O)O)O)O	SSTHIOAAEXZUQK-UHFFFAOYSA-N	No	1.5	350.01	0
54412331	NA			C21H30O6	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4C3(CC(=O)C(=O)C4)C)O	VUZSIGMOJXUGRZ-FVYNIQMLSA-N	No	1.2	378.204	0
54339388	NA			C24H18N4	C1=CC2=C3C=C4C=CC(=CC5=CC=C(N5)C=C6C=CC(=CC(=C2C=C1)N3)N6)N4	CEIZZQSDTSYCGX-UHFFFAOYSA-N	No	5.5	362.153	0
54482174	NA			C19H23ClN5O+	C1=CC=C(C(=C1)OCCCCCCNC(=[N+](C#N)C2=CC=NC=C2)N)Cl	FBFDOFAAVLRPMX-UHFFFAOYSA-O	No	3.5	372.159	1
54253260	NA			C22H34O2	CCCCCCCCCC=CC=CC=CC=CC=C(CC)C(=O)O	QYGAONUDPYOQSA-UHFFFAOYSA-N	No	8.2	330.256	0
54112845	NA			C34H37N3O7P+	CC1=C(C(=C(C(=N1)C)C(=O)OCCN(CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])[P+]5(OCC(CO5)(C)C)O	BYYPSUJQJSOJMA-UHFFFAOYSA-N	No	6.4	630.237	1
54037138	NA			C13H11N3O4S2	C1=CC(=CC=C1N2C(=CC=C2O)O)S(=O)(=O)NC3=NC=CS3	LJTLSWHFQQZJIB-UHFFFAOYSA-N	No	1.1	337.019	0
54051782	NA			C21H40O4	CCCCCCCCC=CCCCCCCCC(=O)C(C(CO)O)O	LTJUWHKQVNOGBR-UHFFFAOYSA-N	No	5.5	356.293	0
54172348	SCHEMBL2775045			C6H6N2O	C1=CN=CC=C1CN=O	OVXGURQHDBLCBY-UHFFFAOYSA-N	No	0.3	122.048	0
54097993	SCHEMBL2728023			C15H11F3N2O2	C#CCCC(=O)C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F	MYMWDZLPEPMSCN-UHFFFAOYSA-N	No	2.9	308.077	0
54455604	NA			C5H10O5	C(C(C(=O)C(CO)O)O)O	WXYXERHRDKEISL-WUCPZUCCSA-N	No	-2.7	150.053	0
54429513	NA			C7H8N2O3S	CS(=O)(=O)ON=CC1=CC=CC=N1	WGMKNYPMCLRVJS-UHFFFAOYSA-N	No	0.8	200.026	0
54470466	SCHEMBL957378			C12H19Cl3O11	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)(O)Cl)C(O)(Cl)Cl)O)O)O)O	XHZIQPQHKDIOKM-XQVSDIKASA-N	No	-2.1	443.999	0
54054802	NA			C27H16N4O14	C1=CC2=C(C3=C(C(=C(N3C(=O)O)C(=C4C=CC(=C(C5=CC=C(N5)C(=C1N2)C(=O)O)C(=O)O)N4)C(=O)O)C(=O)O)C(=O)O)C(=O)O	CJOFNOSYCZOBDE-UHFFFAOYSA-N	No	1.3	620.066	0
54225183	NA			C18H19N3O7	C1=CC(=CC=C1CC(C(=O)OC2=CC=C(C=C2)CC(C(=O)O)N[N+](=O)[O-])N)O	QFIQMKPMPIXMGE-HOTGVXAUSA-N	No	0.3	389.122	0
54302862	NA			C6H9O9P	C(C(C1C(C(=O)C(=O)O1)OP(=O)(O)O)O)O	SFLNDILNGLVHGZ-VMDATRFYSA-N	No	-3.2	255.998	0
54450937	p-Hydroxyphenylserin			C9H11NO4	C1=CC(=CC=C1NC(CO)C(=O)O)O	WUXSMCLOXZJWQS-QMMMGPOBSA-N	No	0.5	197.069	0
54340460	SCHEMBL5443913			C20H32O3	CC(CCCCCCCCCC=CC=CC=CC=CC(=O)O)O	TYOOWNNSOCLYEI-UHFFFAOYSA-N	No	6.2	320.235	0
54053942	NA			C24H46O6	CCCCCCCCC=CCCCCCCC(CC(CO)O)(CC(CO)O)C(=O)O	LUXCKTLDXMQHJL-UHFFFAOYSA-N	No	5.2	430.329	0
54323859	NA			C6H12O5S	C(C(C(C(=O)C(CO)S)O)O)O	STNORNIYBNENMR-VPENINKCSA-N	No	-2.3	196.041	0
54289323	NA			C13H13Cl2N3O3	CC(C)NC(=O)N1C=C(N(C1=O)C2=CC(=CC(=C2)Cl)Cl)O	RWJQYSGDSYIGMC-UHFFFAOYSA-N	No	3.1	329.033	0
54182900	Heptadecatrienoic acid			C17H28O2	CCCCCCCCCCC=CC=CC=CC(=O)O	PDCATFMXDGXATL-UHFFFAOYSA-N	No	6.7	264.209	0
54196044	NA			C21H23Cl2NO6	CCCC(=O)OCOC(=O)C1=C(N=C(C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C	PLWGSEYKEKXMIX-UHUGOGIASA-N	No	4.1	455.09	0
54430263	NA			C12H24N2O8	C(CC(C(=O)OC1C(C(C(C(O1)CO)O)O)O)N)C(CN)O	WGZIPVWDXZJFHL-KVUIFDSDSA-N	No	-3.7	324.153	0
54275391	BDBM50318911			C35H38N4O6	CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C	RNAYAOTXBWVILQ-UHFFFAOYSA-N	No	4.9	610.279	0
54255219	NA			C47H76O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)CCCCCC=CCC=CCC=CCC=CCCCC(=O)O)C)C	QZOBZLXJHKUJMB-DXSGUHTISA-N	No	15.9	672.585	0
54166489	SCHEMBL15089			C13H24O6	C(CCCCC(=O)OCC(CO)O)CCCC(=O)O	ORZQTUZEWSLMLB-UHFFFAOYSA-N	No	1.3	276.157	0
54439883	NA			C36H60O2	CCCCCCCCCCCCCCC(CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C)C(=O)O	WNIYLMMJPARYNE-UHFFFAOYSA-N	No	13.8	524.459	0
54041776	monothioglycine			C2H5NO2S	C(C(=O)O)NS	LMWCKDPHTZIQAS-UHFFFAOYSA-N	No	-2.3	107.004	0
54102611	NA			C5H11O8P	C(C(C(C(=O)COP(=O)(O)O)O)O)O	NBOCCPQHBPGYCX-SDMSXHDGSA-N	No	-3.7	230.019	0
54453583	SCHEMBL4019092			C24H21F2NO3	C1=CC(=CC=C1C2C(N(C2=O)C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O	WWPVOMUHJKXCAR-RJGXRXQPSA-N	No	4.2	409.149	0
54205784	6-phenyl-1,3,5-hexatriene			C12H12	C=CC=CC=CC1=CC=CC=C1	PSJMEAWITNYZAF-UHFFFAOYSA-N	No	4	156.094	0
54147042	SCHEMBL7941872			C28H26O9	COC1=CC=C(C=C1)C(=O)C(=C(C2=CC3=C(C=C2)OCO3)C(=O)O)CC4=CC(=C(C(=C4)OC)OC)OC	OFCTYBMKKTVKCR-UHFFFAOYSA-N	No	4.6	506.158	0
54149052	SCHEMBL1898179			C27H36N6O9	CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)N2C(=O)CCC(=O)C2(C(=O)NC3=CC=C(C=C3)[N+](=O)[O-])C(C)(C)OC)N	OGLHKTLHKSYPBB-VGYGIBLKSA-N	No	-0.5	588.254	0
54070329	SCHEMBL6712931			C9H8O3	C1=CC(=C(C=C1CC=C=O)O)O	UZANCIBZWJAEBP-UHFFFAOYSA-N	No	0.4	164.047	0
54212065	NA			C20H30N4O9S2	C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)ON3C(=CC(=C3O)S(=O)(=O)O)O)NC(=O)N2	PWPQCQOHEGUOED-LXIYXOSZSA-N	No	1	534.145	0
54135212	SCHEMBL718719			C21H22O8	COC1=CC=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC	NXEVGRAOXFKGGA-UHFFFAOYSA-N	No	3.2	402.131	0
54218246	SCHEMBL3363734			C30H37N5O13	CC1=C(C(=O)OC2=CC=CC=C12)N(C(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C)C(=O)C(CC(=O)O)NC(=O)C(C(C)C)N	QARYVZWIFWLXSV-LYXWCMDISA-N	No	-3.7	675.239	0
54160591	NA			C20H34O4	CCCCCC(C(CCCCCCC=CC=CC=CC(=O)O)O)O	OOCSULWVAFNRIA-UHFFFAOYSA-N	No	5.2	338.246	0
54146485	SCHEMBL850434			C8H11NO8	C(C(C(=O)OC(CC(=O)O)C(=O)O)N)C(=O)O	OESVYSFFIRLOIJ-WUCPZUCCSA-N	No	-4.4	249.048	0
54016852	185614-65-7			C9H16N2O5S	CC(=O)NC(CSCC(=O)NCCO)C(=O)O	KWFPSDLONXMOOT-ZETCQYMHSA-N	No	-1.5	264.078	0
54006120	SCHEMBL842522			C4H8O3	CC(=O)COCO	KOZNLPPGJPORBC-UHFFFAOYSA-N	No	-0.8	104.047	0
54149669	SCHEMBL9754			C14H20N6O5S	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CNC(CCS)C(=O)O)O)O	OGWCNDUDLPSSLH-WFMPWKQPSA-N	No	-2.8	384.122	0
54365501	NA			C16H20N2O8	C1=C(N(C(=C1)O)OC(=O)CCCCCCC(=O)ON2C(=CC=C2O)O)O	UPMPIZSUYOSNOO-UHFFFAOYSA-N	No	3	368.122	0
54373626	NA			C26H22O10	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC(=O)C(=O)C(C(C(CO)O)O)O	UUYOSLZINCBMEY-MGLHCMEQSA-N	No	1.3	494.121	0
54376315	NA			C55H64F2N8O25	CC(C)C(C(=O)NC(CC(=O)O)C(=O)C(C(=O)C(C(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(=O)C1=CC=CC=C1)F)F)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(=O)C2=CC=CC=C2	UWSXFSOJMLFZIK-SPQPVRKXSA-N	No	-0.9	1274.395	0
54335554	NA			C9H5Cl2NO3	C1=C(C=C(C=C1Cl)Cl)N2C(=COC2=O)O	TVFLJHVITVSODY-UHFFFAOYSA-N	No	2.6	244.965	0
54097852	NA			C14H23N2O+	CCCCCCCC[N+]1=CC=C(C=C1)CN=O	MYKOCZOSIINGQE-UHFFFAOYSA-N	No	3.6	235.181	1
54160223	SCHEMBL5859134			C19H21IN6O5	CN(C=O)C(C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O)O	ONWPJMYHOKFEMP-PNNRTSCESA-N	No	1.4	540.062	0
54298857	SCHEMBL5688391			C11H14N4O4	CC1=NC2=C(N1)C(=O)N(C(=O)N2C)CCCC(=O)O	SCSSPCLLVNFRSP-UHFFFAOYSA-N	No	0.8	266.102	0
54314512	NA			C7H6N2O4S	C(=O)C(C=O)C1=C(NC(=S)NC1=O)O	SNFKLBVOWQMGDH-UHFFFAOYSA-N	No	-1.4	214.005	0
54401422	NA			C11H18NO5+	CC(C[N+](C)(C)C)(C1(C(=O)CC1=O)C(=O)O)O	VNSAAVGOJJRUKE-UHFFFAOYSA-O	No	0.2	244.118	1
54433962	NA			C40H53N5O9	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)CNC(=O)C2=C(C=CC(=C2C3=CC=CC=C3O)O)O)N	WJKYNBGVBVGVFW-DJWGBOQKSA-N	No	5.6	747.384	0
54245585	SCHEMBL1499958			C20H20O	CC(=CCC(=CC1=CC=CC=C1)C(=O)C2=CC=CC=C2)C	QTBFYYXDALOFAH-UHFFFAOYSA-N	No	5.6	276.151	0
54118793	NA			C12H22O11	C(C1C(C(C(C(O1)OCC(=O)C(C(C(CO)O)O)O)O)O)O)O	NMELTECMHKKXLF-BYCARSBNSA-N	No	-4.8	342.116	0
54278746	NA			C44H39Cl2N7	CN1CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(C5(C=CC(=N5)C(=C6C=CC2=N6)C7=CCN(C=C7)C)Cl)(C8=CC=CC=C8)Cl)C9=CCN(C=C9)C)N3	RPHDOTDUTVODLW-UHFFFAOYSA-N	No	5.5	735.264	0
54453871	SCHEMBL7063781			C13H15N3O7	CC(C)CC(C(=O)O)NC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-]	WWUYVEYZXUNSSA-VIFPVBQESA-N	No	2.2	325.091	0
54422653	SCHEMBL5392582			C26H45NO7S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	WBWWGRHZICKQGZ-BZEJVEPGSA-N	No	2.2	515.292	0
54135119	NA			C16H20O5S	CCCOC1=C(C(=O)C(O1)(C)C)C2=CC=C(C=C2)S(=O)(=O)C	NXDIJCMISUCNAE-UHFFFAOYSA-N	No	2.6	324.103	0
54171967	SCHEMBL9728224			C8H12O6	C(CO)C(CC(=O)CC(=O)O)C(=O)O	OVQINUHMIWXVTH-UHFFFAOYSA-N	No	-1.2	204.063	0
54147720	SCHEMBL3203673			C6H13N5O4	C(CC(C(=O)O[N+](=O)[O-])N)CN=C(N)N	OFOIWNRKUKCLAI-BYPYZUCNSA-N	No	-1.4	219.097	0
54247981	FT-0627549			C10H16	CC=CCC1=C(CCC1)C	QUQOZOBHIUEDSV-UHFFFAOYSA-N	No	2.7	136.125	0
54479979	NA			C12H20O11	CC(C(C(C(C=O)OC(=O)C(=O)C(C(C(CO)O)O)O)O)O)O	XOIBLWJHOVAWOH-WQUFZWIYSA-N	No	-4.5	340.101	0
54099213	SCHEMBL59950			C10H14N4O2	CC(C)CC1=NC2=C(N1)C(=O)N(C(=O)N2)C	MZIYRTZAYQIAHW-UHFFFAOYSA-N	No	1.4	222.112	0
54131747	heptatrienenitrile			C7H7N	C=CC=CC=CC#N	NUVWVUPJCXRIIW-UHFFFAOYSA-N	No	1.9	105.058	0
54455600	SCHEMBL14564211			C5H10O5	C(C(C(=O)C(CO)O)O)O	WXYXERHRDKEISL-SYPWQXSBSA-N	No	-2.7	150.053	0
54455912	NA			C16H22O5	CCC(CCC(C)O)CC1=CC=CC(=C1C(=O)O)C(=O)O	WYEIBSKXIKMHAD-UHFFFAOYSA-N	No	3	294.147	0
54181231	3-methylacryloxypropyltrimethoxysilane			C10H20O5Si	CC=CC(=O)OCCC[Si](OC)(OC)OC	PBYDIWCXDGMNRO-UHFFFAOYSA-N	No	NA	248.108	0
54170680	NA			C18H17Cl2NO5	CCOC(=O)C1C(C(=C(N=C1C)C=O)C(=O)OC)C2=C(C(=CC=C2)Cl)Cl	OUUIKDONWBQZRB-UHFFFAOYSA-N	No	3	397.048	0
54451667	SCHEMBL2899157			C9H19N5O4	C(CC(C(=O)OCC(C(=O)O)N)N)CN=C(N)N	WVJYMQMPIZUASP-WDSKDSINSA-N	No	-5.2	261.144	0
54232944	SCHEMBL321403			C6H7NO4	CC1(C(=O)C(=O)N1C)C(=O)O	QKNVJGOKVSAVSL-LURJTMIESA-N	No	-0.1	157.038	0
54429427	NA			C9H16O3	CCCCCC(=CCC=O)OO	WGKXETDILLVCRM-UHFFFAOYSA-N	No	1.8	172.11	0
54094850	NA			C6H12O13P2	C(C(C(C(=O)C(C(=O)O)OP(=O)(O)OP(=O)(O)O)O)O)O	MWKCAAZRJZZSMC-LWKDLAHASA-N	No	-5	353.975	0
54292863	NA			C20H28O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(C)C(=O)C=O)C	RYSLQUITDXDPQD-UHFFFAOYSA-N	No	5.2	300.209	0
54221614	ZINC27519009			C44H40N8+4	C[N+]1=CC=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CC=CC=[N+]7C)N5)C8=CC=CC=[N+]8C)C9=CC=CC=[N+]9C)N3	HESDPUSBCPNVPJ-UHFFFAOYSA-P	No	7.2	680.338	4
54422911	NA			C10H5F3N4O	C1=CC(=CC=C1N=NC(C#N)C#N)OC(F)(F)F	WCAZOGMPEZCHPN-UHFFFAOYSA-N	No	3.9	254.042	0
54467803	galactosyl-xylose			C11H20O10	C(C1C(C(C(C(O1)C(=O)C(C(C(CO)O)O)O)O)O)O)O	XGEJOTVKROWVLG-KUWNZIJASA-N	No	-4.3	312.106	0
54342223	11,12-epoxyeicosantrienoic acid			C20H32O3	CCCCCCCCC1C(O1)CCCC=CC=CC=CC(=O)O	TZTVWUALGIZCDE-UHFFFAOYSA-N	No	6.2	320.235	0
54193745	NA			C16H22N2O13	C(CN(CC(=O)O)CC(=O)OC1C(OC(=O)C1=O)C(CO)O)N(CC(=O)O)CC(=O)O	PKHRJEVFQMCUEL-YHLJNLTPSA-N	No	-7.2	450.112	0
54323988	NA			C10H12FNO3	CC(CC1=C(C=C(C(=C1)C(=O)O)O)F)N	STPVJYAPIBKBSQ-RXMQYKEDSA-N	No	-0.8	213.08	0
54221281	NA			C15H19NOS	CC1(C(N2C(S1)CC2=O)CCC3=CC=CC=C3)C	LPPBYNSFDZPOBZ-GXTWGEPZSA-N	No	3	261.119	0
54084244	NA			C11H15NO	CC(C)(CC1=CC=CC=C1)CN=O	MPHCRJQCNQKNPN-UHFFFAOYSA-N	No	2.7	177.115	0
54282957	SCHEMBL423486			C9H15N5O3	CC(C(C1=CN=C2C(NC(NC2=N1)N)O)O)O	RSBHTDDDFMWYDB-HHMLBXHHSA-N	No	-3	241.117	0
54180925	NA			C28H44O12	CC12CCC3C(C1CCC2OC(=O)C(C(C(C(C(C(C(C(CO)O)O)O)O)O)O)O)O)CCC4=CC(=O)CCC34	PBSPIXISQUOHFQ-WUZGSWIZSA-N	No	-2.4	572.283	0
54029067	NA			C23H38O	CC(=CCCC(=CCC(CC(=O)C)C=C(C)CCC=C(C)C)C)C	LEHFETIRKVQYSA-UHFFFAOYSA-N	No	7.3	330.292	0
54036647	NA			C22H39NO	CCCCCC=CCC=CCC=CCC=CCCCCNCCO	LJKYKFRQAQCNIN-UHFFFAOYSA-N	No	6	333.303	0
54095275	1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine			C41H78NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	MWRBNPKJOOWZPW-LDLOPFEMSA-N	No	10.6	743.547	0
54236765	NA			C40H56O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C	QNCTWCFXYGJGKU-UHFFFAOYSA-N	No	12.5	568.428	0
54139632	SCHEMBL3846135			C27H33NO3	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=CC=C2C(=O)O)C)C	OAEICKHCODUZKG-UHFFFAOYSA-N	No	7.7	419.246	0
54371498	2-cyanoalanin			C4H6N2O2	CC(C#N)(C(=O)O)N	UTNFXXOYUNRYBI-SCSAIBSYSA-N	No	-3.2	114.043	0
54356499	NA			C27H45IO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)I)C)C	UJLZKNBDGWWXPJ-KKLMKIPLSA-N	No	9.1	512.252	0
54002314	SCHEMBL142299			C6H19O24P7	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)(OP(=O)(O)O)P)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	KMLRNHZLGQOXJM-LXOASSSBSA-N	No	-10.7	691.843	0
54373571	SCHEMBL2738			C18H21NO3	CN1CCC23C4C1CC5C2C(=C(C=C5)OC)OC3C(=O)C=C4	UUXKJWSSCUHNOY-XLJHGZGOSA-N	No	1.6	299.152	0
54139836	catechol ether			C6H4O3	C1=CC2=C(O2)C(=C1O)O	OAHXYWFTOWNMNU-UHFFFAOYSA-N	No	0.1	124.016	0
54014776	SCHEMBL17701379			C4H6O6	C(C(C(=O)O)O)OC(=O)O	KUVXQAWMEHTXOV-UHFFFAOYSA-N	No	-0.9	150.016	0
54000387	NA			C10H11NO	CC1=NC=C(C=C1)C=CC(=O)C	KLDRJTCJDAAPJG-UHFFFAOYSA-N	No	1.4	161.084	0
54476553	NA			C4H4BrNO2	C1=C(NC(=C1Br)O)O	XLZNCHQCBVUJLX-UHFFFAOYSA-N	No	1.4	176.943	0
54433909	SCHEMBL242508			C11H15NO6	CCOC(=O)N(C=C(C)C(=O)O)C=C(C)C(=O)O	WJKBLCUQNVHPKU-UHFFFAOYSA-N	No	0.6	257.09	0
54011823	NA			C20H32O	CCCCCC=CCC=CCC=CCC=CCCCC=O	XTZSIVLWZNRBAB-UHFFFAOYSA-N	No	6.2	288.245	0
54052243	SCHEMBL192408			C14H13N4O5+	C1C(C(=O)[N+](C1=O)(O)OC(=O)N)C2=NC3=C(C=C2)C=C(C=C3)N	IUTAVDAWNIHJFK-UHFFFAOYSA-O	No	0.4	317.089	1
54197155	SCHEMBL1371617			C22H34N6O5	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	PMQCJDZQSYYOTL-BZSNNMDCSA-N	No	-1.6	462.259	0
54047778	NA			C20H16N2O5	C1=CC2=C(C=C1O)OC3=C(C2C4=CC(=C(C=C4C(=O)O)N)N)C=CC(=C3)O	LQTMIYYWXUWIBR-UHFFFAOYSA-N	No	2.4	364.106	0
54290132	SCHEMBL138198			C20H32O3	CCCCCCCCCCCCCC=CC=CC1=C(O1)C(=O)O	RWXTXUVZDMFAIW-UHFFFAOYSA-N	No	7.9	320.235	0
54147294	NA			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-SWEALCIKSA-N	No	6.8	400.334	0
54426813	NA			C45H80	CCCCCCCCC=CCCCCCCCCC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	RAJJJFBSFWQUBD-USICQFEBSA-N	No	18.6	620.626	0
54039768	SCHEMBL123718			C15H20ClN5O4	C1CC(C(C1)Cl)OCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	LLMVFFUMTWFSKR-COPUYWOFSA-N	No	-0.3	369.12	0
54145172	SCHEMBL4575524			C16H23N3O7	CC(C(C(=O)OCC(C(=O)O)N)N)OC(=O)C(CC1=CC=C(C=C1)O)N	ODWBYFZNYLZCFM-YJRXYDGGSA-N	No	-3.3	369.154	0
54265525	NA			C11H20O10	C(C1C(C(C(C(O1)C(CO)(C(=O)C(CO)O)O)O)O)O)O	RGMJLKQLYMLTHA-JNRKRRPVSA-N	No	-4.5	312.106	0
54470623	16-sulfo-hexadecanoic acid			C16H32O5S	C(CCCCCCCC(=O)O)CCCCCCCS(=O)(=O)O	XICDGIZVYLPJQT-UHFFFAOYSA-N	No	5.1	336.197	0
54097888	SCHEMBL2781164			C5H10N2O3S	CNC(CSC(=O)N)C(=O)O	MYLCWEFYJLUXIW-VKHMYHEASA-N	No	-3	178.041	0
54026370	NA			C19H34O2	CCCCCC=CCC=CCCCCCCC(C)C(=O)O	LCLWKXQSQABKGT-UHFFFAOYSA-N	No	7.2	294.256	0
54456193	dinitrophenyl thioether			C12H6N4O8S	C1=CC(=C(C(=C1)SC2=CC=CC(=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	WYIXHEJIUZZJLJ-UHFFFAOYSA-N	No	3.3	365.991	0
54364878	NA			C17H14F3N3O3S	CC1=CC=C(C=C1)C2=CC(=NN2C3=CC(=C(C=C3)S(=O)(=O)N)O)C(F)(F)F	UPCBHTOGTJPLIW-UHFFFAOYSA-N	No	3.6	397.071	0
54367621	cid_101486			C15H12N4	C1=CC=C2C(=C1)C=CC(=N2)N=NCC3=CC=CC=N3	UQWHIVKLKVJOAZ-UHFFFAOYSA-N	No	3.2	248.106	0
54257497	NA			C17H19NO7S	CN1CCC23C4C1CC5=C2C(=C(C=C5OS(=O)(=O)O)O)OC3C(C=C4)O	RBCPDFIEVZBXQC-GQAJSNBISA-N	No	-2.5	381.088	0
54315860	NA			C17H24O	CC(=O)C1(CC2=CC=CC=C2C(C1(C)C)(C)C)C	SOCVDPJOVHYJLQ-UHFFFAOYSA-N	No	4.3	244.183	0
54346093	ZINC162396451			C44H59N5O8	CCCCOC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)O	UCKFRGXMQYUUDX-LQWITFIISA-N	No	7.6	785.436	0
54069327	SCHEMBL923562			C10H12N4O7	C(C1C(C(C(O1)N2C3=C(C(=O)NC2=O)NC(=O)N3)O)O)O	MFGPUMDDJCTHOI-BKKZJBRMSA-N	No	-3.2	300.071	0
54315676	SCHEMBL32074			C18H26O3	CCCCCCCCC(=C(C(=O)O)OC)C1=CC=CC=C1	SNZLFTJKILZFKF-UHFFFAOYSA-N	No	6.4	290.188	0
54359967	250601-04-8			C28H26N2O5	CC1=C(N=C(O1)C2=CC=CC=C2)COC3=CC=C(C=C3)CON=C(CCC(=O)O)C4=CC=CC=C4	ULVDFHLHKNJICZ-UHFFFAOYSA-N	No	5.1	470.184	0
54213422	NA			C21H39NOS2	CCCCCCCCCCCCCCCCCCN1C(=CSC1=S)O	PXMYFHKKKWSYNE-UHFFFAOYSA-N	No	9.7	385.247	0
54244740	NA			C30H50O	CC(C)C(=O)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCCC4(C)C)C)C)C	QSLMDOYZMZYZSQ-DNCMPBBISA-N	No	9	426.386	0
54268446	NA			C15H20O3	CC1=CC(=O)CC(C1(C=CC(=CC=O)C)O)(C)C	RIKWDZWVHUIUAM-UHFFFAOYSA-N	No	1.5	248.141	0
54068204	SCHEMBL782132			C21H34O5S	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C	MENQCIVHHONJLU-SRJHXTLLSA-N	No	4.5	398.213	0
54087594	NA			C20H30O3	C1CCC2C(C1)C3CCC4CCC5C6C4C3C(C2O)C(C6O5)O	YYKDTQXQNKNFJS-UHFFFAOYSA-N	No	3.5	318.219	0
54252693	SCHEMBL15999464			C6H7N3	C1=CN=CC=C1CN=N	QXWSHDPBHDZORM-UHFFFAOYSA-N	No	1.5	121.064	0
54023273	SCHEMBL41947			C40H50O5	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OCC(=O)OC5(CCC6C5(CCC7C6CCC8=CC(=O)CCC78)C)C#C	LAKHSTNKRMSCLB-GBQFTKCMSA-N	No	7.3	610.366	0
54396713	NA			C42H78O10P+	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(C(=O)CO)[P+](O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC	WMTIIDHORYJPKJ-XKXZFCBOSA-N	No	12.4	773.533	1
54011427	NA			C23H27N5O5	C1=CC(=C(C=C1O)C(=O)COC2=CC3=C(C=C2)NC=C3CCN)CC(C(=O)NCC(=O)N)N	KSQOVVDMPABIQE-IBGZPJMESA-N	No	0	453.201	0
54057036	NA			C9H18O15P2	C(C(C(C(C(C=O)OC(=O)C(COP(=O)(O)OP(=O)(O)O)O)O)O)O)O	LWZBDMKHUMLBRA-WBVKSWKWSA-N	No	-6.4	428.012	0
54319567	NA			C8H15NO6S	C(C(C(C(C=O)OC(=O)C(CS)N)O)O)O	SQRDYVGUVVPBLP-BNHYGAARSA-N	No	-2.8	253.062	0
54161775	NA			C20H35N	CCCCCC=CCC=CCC=CCC=CCCCCN	OOXRAGYSSZWMAE-UHFFFAOYSA-N	No	6.2	289.277	0
54284012	SCHEMBL1173105			C7H9NO3	CC(=CNC(=O)C=C)C(=O)O	RSUSJWLNUZTMEJ-UHFFFAOYSA-N	No	0.7	155.058	0
54444432	SCHEMBL475343			C9H12FN2O8P	C1C(C(OC1N2C=CC(=O)NC2=O)C(OP(=O)(O)O)F)O	WQMPWGLKDUGWNR-XKBRQERYSA-N	No	-2.8	326.032	0
54277790	NA			C12H18O3	CC=CCC1CC(=O)CC1C(C)C(=O)O	ROQDZYRNCJRIFT-UHFFFAOYSA-N	No	1.6	210.126	0
54021898	fluoroproline			C5H8FNO2	C1CC(N(C1)F)C(=O)O	KZMRGTASBWZPFC-BYPYZUCNSA-N	No	-1.8	133.054	0
54439148	NA			C5H5NO4	C1=C(N(C(=C1)O)OC=O)O	ZRUJRPFDWOLKLV-UHFFFAOYSA-N	No	0.8	143.022	0
54451837	SCHEMBL5884581			C24H37NO2	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)NCCO	WVMKYAHQZYCCCX-UHFFFAOYSA-N	No	7.1	371.282	0
54001794	SCHEMBL3749134			C9H16N3O14P3	C1=C(NC(=O)N=C1)NC2C(C(C(O2)CO)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	KMDDVNXNZYIHSC-STUHELBRSA-N	No	-5.3	482.985	0
54214721	SCHEMBL463220			C20H32O4	CCCCCC(CCCCCC=CC=CC=CC=CC(=O)O)OO	PYJFPHSZYWTSAS-IBGZPJMESA-N	No	6	336.23	0
54224949	NA			C21H16FNO3S	C1=CC=C(C(=C1)COC2=CC3=C(C=C2)C=C(C=C3)CC4=C(NC(=O)S4)O)F	QFEWXEAAWOGWID-UHFFFAOYSA-N	No	4.9	381.083	0
54164510	ZINC54187913			C13H9FO3	C1=CC=C(C=C1)OC2=C(C=CC=C2F)C(=O)O	OQSBDSOYGYWWRP-UHFFFAOYSA-N	No	3.2	232.054	0
54363169	NA			C4H3ClO4	C(=CC(=O)OCl)C(=O)O	UNXNTJWODMINHY-UHFFFAOYSA-N	No	0.7	149.972	0
54041714	SCHEMBL9371			C18H22O8P2	CCC(=C(CC)C1=CC=C(C=C1)OP(=O)(O)OP(=O)(O)O)C2=CC=C(C=C2)O	LMUVLVDWNPTTTK-UHFFFAOYSA-N	No	3.2	428.079	0
54199927	NA			C19H24FINO2+	C[N+]1(C2CCC1C(C(C2)C3=CC=C(C=C3)F)C(=O)OC)C(C=C)I	FLIFCXRFAIVRHY-UHFFFAOYSA-N	No	4.2	444.084	1
54256059	NA			C22H26O4	CC1=C(C(=C(C(=C1C)O)C(=CCCCCC(=O)O)C2=CC=CC=C2)C)O	RADRBZBLNXVQEU-UHFFFAOYSA-N	No	5.5	354.183	0
54060380	SCHEMBL1833235			C13H12N4O5S	CN1C(=O)C2=C(N=C(N2)S(=O)(=O)O)N(C1=O)CC3=CC=CC=C3	LZHDQOHDQFCVRM-UHFFFAOYSA-N	No	0.2	336.053	0
54409837	NA			C10H9Cl4NO2S	C1C=CCC2=C(N(C(=C21)O)SC(C(Cl)Cl)(Cl)Cl)O	VTIICEULKUFPJJ-UHFFFAOYSA-N	No	4.8	348.908	0
54477470	NA			C46H80O3	CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	XMPIMLRYNVGZIA-NIYVIGCCSA-N	No	17.4	680.611	0
54058037	NA			C11H16INO2	COC(CCN(C1=CC=CC=C1)I)OC	LXQWHLBQJUYMGO-UHFFFAOYSA-N	No	3	321.023	0
54341383	NA			C18H18O4	CC1=C(C(=C(C(=C1O)C(=O)C=CC2=CC=CC=C2)OC)C)O	TZEQDSMFACWASC-UHFFFAOYSA-N	No	4.2	298.121	0
54123158	NA			C18H22O	CC1=CC=C(C=C1)C=CC23CCC(C2(C)C)CC3=O	NPDDIELPAPHMGX-UHFFFAOYSA-N	No	4.3	254.167	0
54462544	12-hydroperoxy-icosatetraenoic acid			C20H32O4	CCCCCCCCC(CCC=CC=CC=CC=CC(=O)O)OO	XCPNMPKPSWOLJW-UHFFFAOYSA-N	No	6.2	336.23	0
54300334	1-O-Butyryl-2-O-palmitoylglycerin			C23H44O5	CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCC	SDSQQMDKEPBOSD-UHFFFAOYSA-N	No	7.5	400.319	0
54400903	SCHEMBL223352			C25H16O11	CC(C1=C(C2=C(C=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)C(=O)O)(C(=O)O)C(=O)O	VNIWLSHMMJAUPI-UHFFFAOYSA-N	No	2.6	492.069	0
54322067	"Span&trade; 85"			C60H108O8	CCCCCCCCC=CCCCCCCCC(=O)OC1COC(C1OC(=O)CCCCCCCC=CCCCCCCCC)C(CO)OC(=O)CCCCCCCC=CCCCCCCCC	SSIXEULIHSQFFO-LLPUSWRMSA-N	No	21.5	956.804	0
54447282	NA			C12H12N2O3	CCN1C(=C(C(=O)NC1=O)C2=CC=CC=C2)O	WSKMVEJIIXSNDL-UHFFFAOYSA-N	No	1.1	232.085	0
54462148	NA			C21H29N5O2	C1CC2CC1C3=C(N(C(=C23)O)CCCCN4CCN(CC4)C5=NC=CC=N5)O	XCISMQWGDMQWLH-IYBDPMFKSA-N	No	2.8	383.232	0
54465255	NA			C14H14N4O3	CC1=NC=C(C(=C1O)CNNC(=O)C2=CC=NC=C2)C=O	XEJPLIORGIEREM-UHFFFAOYSA-N	No	0.4	286.107	0
54409635	NA			C17H19F3N6O2	CC1(CN(C(=O)N1)C2=NC=CC(N2NC(=O)C3=CC=C(C=C3)C(F)(F)F)N)C	VTESDILHRQITTP-UHFFFAOYSA-N	No	1.1	396.152	0
54050366	SCHEMBL5331070			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC5C(C4)(O5)O)C)C	LSLTWUUVDHBEGO-RXSBEBKKSA-N	No	7.8	400.334	0
54416420	NA			C38H68O2	CCCCCCCCC=CCCCCCCCC(=O)C(=C)C(=O)CCCCCCCC=CCCCCCCCC	VXTKBQSOLPRMRD-UHFFFAOYSA-N	No	15.4	556.522	0
54347002	NA			C20H28O	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(C)C=C=O)C	IXJNWDXFCYEGMD-HRYGCDPOSA-N	No	6.3	284.214	0
54356680	SCHEMBL16949822			C20H20O7	CC1=C(C(=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)OC)C)OC	UJOZXQZIPYQFLD-UHFFFAOYSA-N	No	3.3	372.121	0
54438987	NA			C9H17NO2S	CC(CSC(CO)C=C)NC(=O)C	WMSXEESXHUGGMM-VXNVDRBHSA-N	No	0.6	203.098	0
54153931	NA			C14H19N3O5S	C1C2C(C(S1)CCCCC(=O)ON3C(=CC=C3O)O)NC(=O)N2	OJSKMVZZHQMOKX-RVBZMBCESA-N	No	1.3	341.105	0
54016676	SCHEMBL11964554			C8H13NO2	C1=CC(=CC(C1O)O)CCN	KWCIWVCMDMTKSP-UHFFFAOYSA-N	No	-1.2	155.095	0
54422334	NA			C48H80O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C	WBROFWPLLSCFBK-DVCNVWHASA-N	No	17.2	688.616	0
54437096	NA			C28H23N2O6+	C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=C(C=C4)CCC(=O)ON5C(=CC=C5O)O	WLMVWRRITXVNFE-UHFFFAOYSA-O	No	5.8	483.156	1
54269525	cholest-5-en-3-yl 9-octadecenoate			C45H78O2	CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	RJECHNNFRHZQKU-JYIKYLOUSA-N	No	16.6	650.6	0
54042050	Eicosadienic acid			C20H36O2	CCCCCCCCCCCCCCCC=CC=CC(=O)O	LNAVIIOBBICBIS-UHFFFAOYSA-N	No	8.7	308.272	0
54458476	SCHEMBL5327888			C15H26N4O7S	CCN(CC)C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	WZXBYDBYBIGAQN-UHFFFAOYSA-N	No	-3.6	406.152	0
54199204	SCHEMBL1585736			C9H18N2O3	CC(C)CC(C(=O)OC(=O)C(C)N)N	POACONJETVGIGD-BQBZGAKWSA-N	No	0.2	202.132	0
54197230	NA			C18H19ClN2O5	C1=CC(=CC=C1CC(C(=O)OC2=C(C=C(C=C2)CC(C(=O)O)N)Cl)N)O	PMRQBAYSDXCJKV-GJZGRUSLSA-N	No	-0.3	378.098	0
54254337	citrulline al			C6H13N3O2	C(CC(C=O)N)CNC(=O)N	BCMYFLHUHGYYKE-YFKPBYRVSA-N	No	-1.7	159.101	0
54044478	octylstyrol			C16H24	CCCCCCCCC=CC1=CC=CC=C1	RTVSUIOGXLXKNM-UHFFFAOYSA-N	No	6.6	216.188	0
54468774	NA			C29H36O10	CC1C(CC2(C(C3C(C(CC4C3(CO4)OC(=O)C)O)(C(=O)C(=O)C1C2(C)C)C)OC(=O)C5=CC=CC=C5)O)O	XGVBNFXVLFKPCO-UHFFFAOYSA-N	No	1.2	544.231	0
54081693	NA			C21H36N2O	CCCCCCCCC=CCCCCCCCC(=O)C1=CN=CN1	MNOOYJKXSQWWOD-UHFFFAOYSA-N	No	7.6	332.283	0
54490388	4-hydroxylflavanone			C15H12O3	C1=CC=C(C=C1)C2C(=O)C(C3=CC=CC=C3O2)O	XVHMNLIDWWNNHG-UHFFFAOYSA-N	No	2.6	240.079	0
54143087	SCHEMBL2305262			C7H14N2O3S	C(CC(=O)N)C(C(=O)OCCS)N	OCLKIRGVBLWQIK-YFKPBYRVSA-N	No	-1.3	206.073	0
54293121	NA			C11H15NO	CC(C)(C)C(C1=CC=CC=C1)N=O	RYXIRCOOGSHICO-UHFFFAOYSA-N	No	3	177.115	0
54253998	NA			C27H44O	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QYSXJUFSXHHAJI-CJJWQTMXSA-N	No	7.9	384.339	0
54148239	SCHEMBL5985571			C4H4FN3O	C1=C(NC(=O)N=C1)NF	OFWYDAWNZVVNRO-UHFFFAOYSA-N	No	-1.7	129.034	0
54037749	NA			C15H21NO8	C1=CC(=CC=C1CC(C(=O)O)NC2C(C(C(C(O2)CO)O)O)O)O	LKEBBKQZHLGWKT-LQRZTCBFSA-N	No	-3.4	343.127	0
54054887	NA			C16H20N2O14S2	C1=C(N(C(=C1S(=O)(=O)O)O)OC(=O)CCCCCCC(=O)ON2C(=CC(=C2O)S(=O)(=O)O)O)O	LVNOUMYQFMPFNC-UHFFFAOYSA-N	No	1.6	528.036	0
54449097	NA			C32H54O4	CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC(C)(C)O)CCCC(C)(C)O	WTQXZYVWLNPNEX-QUDHQUAXSA-N	No	5.7	502.402	0
54053119	SCHEMBL1270314			C6H12N2O4	CC(C(=O)OCC(C(=O)O)N)N	LUIRFVVZMTXCLG-IMJSIDKUSA-N	No	-4	176.08	0
54239776	SCHEMBL19040			C17H18N2	C1CN2CC3=CC=CC=C3CC2C4=C1C=CC=C4N	QPEHFLDDDJRDBU-UHFFFAOYSA-N	No	2.7	250.147	0
54259201	NA			C12H20O12	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)O)O	RCGWCYSHYVOHJJ-VJQIMEEZSA-N	No	-3.9	356.095	0
54087045	NA			C23H30N2O2	CC1=C(C(CCC1N2C=CN=C2)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	MRFBVQCSZMKBFY-UHFFFAOYSA-N	No	5	366.231	0
54092441	NA			C7H14O6	CC(C(C(=O)C(C(CO)O)O)O)O	MUULAOHCJDZSBH-YMFWUOAHSA-N	No	-2.8	194.079	0
54038554	SCHEMBL1067409			C11H17NO2	CC(CC1=CCC(=C)C(=C1)C(O)O)N	LKRVDGINSUYKBV-UHFFFAOYSA-N	No	-0.3	195.126	0
54035853	2-(2-aminophenyl)-2-oxoacetaldehyde			C8H7NO2	C1=CC=C(C(=C1)C(=O)C=O)N	LIWNIYOXNOHYQC-UHFFFAOYSA-N	No	1	149.048	0
54302981	NA			C19H20N2O7	CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OCC(=O)C)C	SFNSAGXFTUBWBC-UHFFFAOYSA-N	No	1.6	388.127	0
54170464	SCHEMBL17938804			C21H18O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	OUQZCILJSVDJFB-WQUGZTNDSA-N	No	0.6	478.075	0
54378219	NA			C28H38N2O4S	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)CCCCC5C6C(CS5)NC(=O)N6	UYBLUPHVBHSDQK-IMHCZLAISA-N	No	3.4	498.255	0
54394097	NA			C48H48N8+4	CC[N+]1=CC=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CC=CC=[N+]7CC)N5)C8=CC=CC=[N+]8CC)C9=CC=CC=[N+]9CC)N3	MPMFDOQEZOCVRB-UHFFFAOYSA-P	No	8.4	736.4	4
54472769	1,2,3-tridocosahexaenoyl-glycerol			C69H98O6	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC(COC(=O)C=CC=CC=CC=CC=CC=CCCCCCCCCC)OC(=O)C=CC=CC=CC=CC=CC=CCCCCCCCCC	XJLUMEKMCUOXCS-UHFFFAOYSA-N	No	24.8	1022.736	0
54220737	SCHEMBL2140167			C25H39N3O5	CCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N)C(=O)OCC1=CC=CC=C1	QCKFQGVSLCLQOS-FKBYEOEOSA-N	No	4.1	461.289	0
54485731	SCHEMBL453390			C21H25N3O5	C1=CC(=CC=C1CC(C(=O)C2=CC(=O)C=CC2=O)NC(=O)C(CCCCN)N)O	XSEDUZVODBZHDI-ROUUACIJSA-N	No	0.2	399.179	0
54373196	NA			C8H17NO3	CCCOC(=O)C(C(C)C)NO	UURFGPNTFPUHTK-ZETCQYMHSA-N	No	1.5	175.121	0
54315335	NA			C15H11I4NO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C(CC(=O)O)N	SNTKPMUYYVSWCH-LBPRGKRZSA-N	No	1.8	776.687	0
54439176	NA			C20H32O3	CCCCCCCCCCCC1C(O1)C=CC=CC=CC(=O)O	WMWBOXLPPZZVFV-UHFFFAOYSA-N	No	6.6	320.235	0
54428305	SCHEMBL3038505			C10H16N5O14P3	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CON=[N+]=[N-])OP(=O)(O)OP(=O)(O)OP(=O)(O)O	WFRUZYIXHZDREZ-XLPZGREQSA-N	No	-2.5	522.991	0
54256341	NA			C10H14NO8+	C1COC(=O)C[N+](CC(=O)O1)(CC(=O)O)CC(=O)O	XOVCCESUAJWUGH-UHFFFAOYSA-O	No	-0.9	276.072	1
54458839	NA			C8H13NO6	CC(C(=O)O)OC(=O)CCC(C(=O)O)N	XADYQPOTVKZPNK-AKGZTFGVSA-N	No	-3.2	219.074	0
54483521	BDBM50375643			C16H12F3N3S	C1=CC=C(C(=C1)C(C#N)C(=N)SC2=CC=C(C=C2)N)C(F)(F)F	XQRVCODIGHFXKQ-UHFFFAOYSA-N	No	4.1	335.07	0
54292411	NA			C27H42O4	CC(CC(=O)C(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	RYKXOSYMSCYBEP-KLZKOMLBSA-N	No	4	430.308	0
54007453	NA			C15H22O	CC(=C)C1CC(CCC1(C)C=C)C(=C=O)C	KPWYHWBBISJBLM-UHFFFAOYSA-N	No	5.8	218.167	0
54132949	SCHEMBL845919			C8H17N3O3	C(CCN)CC(C(=O)OC(=O)CN)N	NVQNBNPEVLFTMX-LURJTMIESA-N	No	-1.8	203.127	0
54201892	NA			C18H24O2	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(C4)O	PPVLHOVXXOMTJL-YBKZPFIESA-N	No	2.2	272.178	0
54175115	NA			C47H82O2	CCOC(=O)CCCCCCCC=CCCCCCCCCC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	OXTDHEFRWQBSCF-DXSGUHTISA-N	No	17.5	678.631	0
54345577	O-glycylserine			C5H10N2O4	C(C(C(=O)O)N)OC(=O)CN	UCCAORFDUCOVNR-VKHMYHEASA-N	No	-4.4	162.064	0
54283359	SCHEMBL362338			C29H46O4	CC1=C(C(=C2CCC(OC2=C1C)(C)C(=O)CCC(C)CCCC(C)CCCC(C)C)C=O)O	RSJKCJWTVLBIAG-RLCGNTSFSA-N	No	9.1	458.34	0
54237024	NA			C17H22N2O4	CC(=CC1C(C1(C)C)C(=O)OCN2C(=CN(C2=O)CC#C)O)C	QNGYADUGPHQWNE-UHFFFAOYSA-N	No	2.2	318.158	0
54001566	NA			C16H16N2O20	CN(C(=O)O)C(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C(C(C(=O)O)N)(C(=O)O)C(=O)O	KLZLEXIXVMJJSP-UHFFFAOYSA-N	No	-7.2	556.03	0
54368894	NA			C17H30NO4+	CCCCCC=CC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C	URTBCBICNCMCPB-UHFFFAOYSA-O	No	3.3	312.217	1
54488609	flavonol glucopyranoside			C21H20O8	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC4C(C(C(C(O4)CO)O)O)O	XUDNWQSXPROHLK-WGLXEVCESA-N	No	1.2	400.116	0
54382571	SCHEMBL62157			C18H26O3	CCCCCC(CC)OC(=O)C(=CC1=CC=CC=C1)OC	VAYRAPDGSVSIJM-UHFFFAOYSA-N	No	5.7	290.188	0
54450510	SCHEMBL11730249			C11H14N5O9P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)(C(=O)O)O)O	WUQGBXKIWDQBLZ-RUQSRZACSA-N	No	-3.6	391.053	0
54421377	NA			C22H35N5O10	CC(=O)C1(CCCN1C(=O)C(CCCCN)N(C(=O)C)C(=O)C(CC(=O)O)NC(=O)C(CO)N)C(=O)O	WBANUFIDNOUEIC-FENNVDPPSA-N	No	-8.2	529.238	0
54286473	NA			C12H22O11	C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O	RULSWEULPANCDV-MHLYUIKPSA-N	No	-4.8	342.116	0
54442225	NA			C40H44N2O11	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6C(C(C(C(O6)OC7C=CC8C9CC1=C2C8(C7OC2=C(C=C1)O)CCN9C)O)O)O)OC3C(C=C4)O	WOYALIZCUAJGGG-XTQSNSGASA-N	No	2.1	728.295	0
54277882	NA			C8H14O	CCC=CCCC1CO1	RORRJKPETKQQQP-UHFFFAOYSA-N	No	2	126.104	0
54157348	NA			C9H13NO8	C(CC(=O)OC(CC(=O)O)C(=O)O)C(C(=O)O)N	OLZYACXKPYASAY-ROLXFIACSA-N	No	-4.1	263.064	0
54227426	NA			C17H17N3O6	C1=CC(=C(C(=C1)O)N)C(=O)OC2=CC=CC(=C2N)C(=O)CC(C(=O)O)N	QGVRYNWEFHUDKD-JTQLQIEISA-N	No	-1.3	359.112	0
54306855	NA			C6H6O2S	CC1=C(C(=O)C=CS1)O	SIDHLDJJGNLZSW-UHFFFAOYSA-N	No	0.9	142.009	0
54210325	NA			C20H34O4	CCCCCCCCCCCC(C(C=CC=CC=CC(=O)O)O)O	PVMXALUIDPXHAN-UHFFFAOYSA-N	No	5.6	338.246	0
54317043	SCHEMBL342893			C11H18N4O3S	CSCCC(C(=O)OC(=O)C(CC1=CN=CN1)N)N	SOYLFULEOADHSA-IUCAKERBSA-N	No	-0.7	286.11	0
54184114	NA			C2H3NO3	C(=O)C(=O)NO	ZIZGHLTVSVOHEF-UHFFFAOYSA-N	No	-0.5	89.011	0
54075101	11,17-Difuroate Mometasone Furoate			C32H32Cl2O8	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)OC(=O)C6=CC=CO6)Cl)C	MJDGUHJEIVTMQZ-SAPIYRBYSA-N	No	5.5	614.147	0
54241531	SCHEMBL2076785			C19H28O3	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4=O)O)C)O	QQIVKFZWLZJXJT-MHWFGLRVSA-N	No	2.7	304.204	0
54253585	NA			C17H15BrFNOS	C1CC2=C(C(C3C(=N2)CCS3)C4=CC(=C(C=C4)F)Br)C(=O)C1	QYLQWFHGXFSOAA-UHFFFAOYSA-N	No	3.1	379.004	0
54331939	SCHEMBL5671432			C18H20F3NO	CC1=C(C=CC(=C1)OC(CCNC)C2=CC=CC=C2)C(F)(F)F	SYYIOJBMCZNJLH-UHFFFAOYSA-N	No	4.4	323.15	0
54138219	SCHEMBL7351335			C25H40ClNO3	CC12CCC3C(C1CCC2C(=O)CCl)CCC4C3(CC(C(C4)O)N5CCOCC5)C	NZFNABGZEQPYBX-JORWEEJKSA-N	No	4.9	437.27	0
54089480	NA			C34H50N8O10	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)C1=C2C(=CC=C1)OC(=O)C(=C2NC(=O)C(CCCN=C(N)N)NC(=O)CN)C)NC(=O)OC(C)(C)C	MSVQCKUAHTXVOZ-JVDWHEDZSA-N	No	-2.1	730.365	0
54388995	ZINC49898690			C44H32N4O4	C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CC=C(C=C7)O)N5)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)N3)O	KHFOSRSKPRKNQD-UHFFFAOYSA-N	No	9.3	680.242	0
54025301	NA			C10H20N4O4	C(CC(C(=O)O)NCCCC(=O)O)CN=C(N)N	LBTKNQKEXZLIQH-ZETCQYMHSA-N	No	-3.8	260.148	0
54014329	SCHEMBL8498302			C10H7N3O2	C1C=C(C=CC1=[N+]=[N-])N2C(=O)C=CC2=O	KUNYWINLIYGVDE-UHFFFAOYSA-N	No	0.2	201.054	0
54385594	NA			C12H19N3O5S2	CCCCNC(=O)N(S(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)N	VCZZVTVNYSGWGH-UHFFFAOYSA-N	No	1.2	349.077	0
54000866	NA			C10H13N3O2	C1=CC(=CN=C1)C(=O)CCCN=CNO	KLMOQMDSWFEMRS-UHFFFAOYSA-N	No	-0.2	207.101	0
54242917	2-(3-Oxoprop-1-en-1-yl)phenyl benzoate			C16H12O3	C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2C=CC=O	QRGLVSPIIXTSIE-UHFFFAOYSA-N	No	3.2	252.079	0
54450552	NA			C12H22NO4+	CC=C(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C	WURBQCVBQNMUQT-UHFFFAOYSA-O	No	0.9	244.155	1
54331989	n-cyanosulphonamide			CHN2O2S-	C(#N)NS(=O)[O-]	DLOQIGZASPDKQG-UHFFFAOYSA-M	No	-0.6	104.976	-1
54255995	NA			C23H34F2N2O11	CCCCOC(=O)C(C(=O)C(CC(=O)OC)N)(C(=O)C(C(=O)C(CC(=O)OC)N)(C(=O)OCCCC)F)F	RACMBQXLIADLNX-OMJMRFRJSA-N	No	0.8	552.213	0
54152892	SCHEMBL1078795			C12H10Cl4N4	C1=CC(=C(C(=C1C2=C(C(=C(C(=C2Cl)Cl)N)N)Cl)Cl)N)N	OIYXFUQUKVBGCO-UHFFFAOYSA-N	No	3.3	351.963	0
54264253	NA			C6H12F2N2O2	COC(=O)C(CCCN)N(F)F	RFQIDBIQFSJTGF-YFKPBYRVSA-N	No	0.1	182.087	0
54412779	SCHEMBL1456074			C12H16N2O4S	C1=CC(=CC=C1CC(C(=O)O)N)OC(=O)C(CS)N	VVHIYVWTDMUBKK-UWVGGRQHSA-N	No	-2.2	284.083	0
54036354	NA			C19H26O3	CC12CCC3C(C1CCC2O)CCC4=CC(=O)C(=O)CC34C	LJFXJPRVVJKWHA-GINZOMEDSA-N	No	2.5	302.188	0
54329481	NA			C9H8N4O6	CC(C(=O)O)N=NC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-]	SXHXKQNAXMIGND-UHFFFAOYSA-N	No	1.8	268.044	0
54019268	NA			C8H15NO5S	C(CO)CSCC(C(=O)O)NCC(=O)O	KXUFZEXNEOZXIM-LURJTMIESA-N	No	-2.9	237.067	0
54150265	carboxymethyl cysteinate			C5H9NO4S	C(C(C(=O)OCC(=O)O)N)S	OHFQIOJYGNYALL-VKHMYHEASA-N	No	-3.2	179.025	0
54027151	SCHEMBL2515656			C3H6N2O3S	C(C(C(=O)ON=O)N)S	LCZSUQIFPMKAJJ-REOHCLBHSA-N	No	-0.8	150.01	0
54168031	SCHEMBL135879			C7H14N2O5	CC(C(C(=O)O)N)OC(=O)C(CO)N	OTAJDSDBSOANJV-WISUUJSJSA-N	No	-4.6	206.09	0
54414274	SCHEMBL5655365			C18H16N2O5	C1=CC=C(C=C1)C(=O)NCC(=O)OC(=O)CNC(=O)C2=CC=CC=C2	VWHBQRWNDOMTEE-UHFFFAOYSA-N	No	1.9	340.106	0
54471641	SCHEMBL1088270			C10H18N4O2S2	C(CSSCCN(C=CC(=O)N)C=CC(=O)N)N	XITUXPSSGJWKEQ-UHFFFAOYSA-N	No	-1.7	290.087	0
54259396	SCHEMBL1469935			C21H36BrN	CCCCCCCCCCCCCCCCC1=C(C=CC=N1)Br	RCKIJBHIJDHARI-UHFFFAOYSA-N	No	9.8	381.203	0
54394659	NA			C26H16N4O12	C1=CC2=C(C3=CC=C(N3)C(=C4C(=C(C(=C(C5=CC=C(N5)C(=C1N2)C(=O)O)C(=O)O)N4)C(=O)O)C(=O)O)C(=O)O)C(=O)O	HQLJAQMBTFQURC-UHFFFAOYSA-N	No	0.9	576.076	0
54422547	NA			C24H31NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)OC6C(C(C(C(O6)C(=O)O)O)O)O	WBVBRJPPWYRNPU-CJXISONYSA-N	No	-1.5	477.2	0
54141418	NA			C10H14NO5P	CC(C)CP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]	OBJJURVNLXAWBK-UHFFFAOYSA-N	No	1.9	259.061	0
54266401	NA			C44H32N4O4	C1=CC=C(C(=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CC=CC=C7O)N5)C8=CC=CC=C8O)C9=CC=CC=C9O)N3)O	UYCMHYFHGMCMNW-UHFFFAOYSA-N	No	9.3	680.242	0
54236888	Cholesteryl chloroformate			C28H45ClO2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)Cl)C)C	QNEPTKZEXBPDLF-AWEQCRHCSA-N	No	10.2	448.311	0
54091298	NA			C8H15N3O7	CN(C(=O)NC(CO)C(=O)C(C(CO)O)O)N=O	MUAXHOCEUGWQQG-HBPOCXIASA-N	No	-3	265.091	0
54484842	NA			C12H18O13	C(C(C(C(C(=O)C(=O)OC(C=O)C(C(C(C(=O)O)O)O)O)O)O)O)O	XROVQIBADZWZNW-HJAOGZAJSA-N	No	-5.3	370.075	0
54309446	SCHEMBL499450			C8H14N2O3	CC(C(=O)OC(=O)C1CCCN1)N	SJWAAOAMGJMIQH-WDSKDSINSA-N	No	-0.5	186.1	0
54397076	NA			C10H9NO2	C1=CC=C2C(=C1)C(=C(N2)CC=O)O	VKSXFJCDCBDTAF-UHFFFAOYSA-N	No	1.1	175.063	0
54202668	SCHEMBL443384			C15H24N2O17P2	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(OC(C=O)C(C(C(CO)O)O)O)OP(=O)(O)O)O)O	PQIUKXVGFOVFHT-OSZQJVPCSA-N	No	-7.5	566.055	0
54370696	NA			C36H60O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(C(=O)CCCCCCCC=O)O)C)C	USZGVZLNEKTWQF-MSFBGEHDSA-N	No	9.8	540.454	0
54143886	SCHEMBL450772			C54H103NO7S	CCCCCCCCCCCCCCCC(=O)C(CSCC(CO)O)(C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC	OCZBOHMRQLMMLJ-NPWLNSPYSA-N	No	20.2	909.746	0
54064682	NA			C16H10ClN3O5	C1=CC(=CC=C1C2C(=NC3=CC(=C(C=C3)O)Cl)C(=O)NC2=O)[N+](=O)[O-]	MCDDCRKNWPXJKF-UHFFFAOYSA-N	No	2.7	359.031	0
54086981	SCHEMBL284822			C10H16N2O8	C(C(C(CC(=O)O)(CC(=O)O)NCC(=O)O)N)C(=O)O	MREFWRLAUWTHKV-UHFFFAOYSA-N	No	-7.7	292.091	0
54183197	81570-28-7			C23H44O2	CCCCCCCCCCCCCCCCCCCCC=CC(=O)O	PDHVYEMYFOJVIN-UHFFFAOYSA-N	No	10.8	352.334	0
54188402	NA			C24H34O2	CC1(CCC(C2=C1C=CC(=C2)C3CCCC(=CC(=O)O)C3(C)C)(C)C)C	PGTNJROXYOFODB-SFHVURJKSA-N	No	7	354.256	0
54180855	88761-64-2			C14H12O5	C1=C(C=C(C=C1O)O)C=CC2=CC(=C(C(=C2)O)O)O	PBRNOKNVNSKDQZ-UHFFFAOYSA-N	No	2.4	260.068	0
54325967	BDBM50075315			C20H17F3N2O4S	COC1=C(C=C(C=C1)CC2=C(NC(=O)S2)O)C(=O)NCC3=CC=C(C=C3)C(F)(F)F	SUYNESVDWLCJSR-UHFFFAOYSA-N	No	3.7	438.086	0
54154204	SCHEMBL1491950			C10H16N2O4	C1CC(NC1)C(=O)OC2CCNC2C(=O)O	OJWMWSLBFOJQAE-PPSBICQBSA-N	No	-2.6	228.111	0
54278326	SCHEMBL3288814			C20H24N4O4	CNCCNC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)NCCNC	ROZRZRSHNGDJJJ-UHFFFAOYSA-N	No	2.4	384.18	0
54158392	NA			C32H41N5O7	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)N)NC(=O)CC3=CC=CC=C3	OMRJFRYYBVBBDQ-CQJMVLFOSA-N	No	2.1	607.301	0
54052473	NA			C6H4O4	C1=CC(=O)C(=O)C(C1=O)O	LTWQMQDFZHUKCN-UHFFFAOYSA-N	No	-1	140.011	0
54414721	NA			C10H7Cl2NO3	C1=C(C=C(C=C1Cl)Cl)N2C(=CC(=C2O)O)O	VWPFTDCSDUFHPE-UHFFFAOYSA-N	No	3.2	258.98	0
54436344	SCHEMBL1626999			C27H34O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)CC2=CC=C(C=C2)O)C)C	WKZPWMRGEOWZTC-UHFFFAOYSA-N	No	7.7	390.256	0
54082807	NA			C14H12N4O5	C1=CC2=C(C=CC(=N2)OC(=O)N(N3C(=CC=C3O)O)O)C=C1N	MOHOEXUWJPYZOI-UHFFFAOYSA-N	No	2.4	316.081	0
54193611	5-cholestenoic acid			C27H44O2	CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C	PKFFLEWKOYQSBE-HGUAUECJSA-N	No	8.6	400.334	0
54379095	150113-05-6			C25H40O3	CCCCCCCCCCCCCCCCOC(=O)C=CC1=CC=C(C=C1)O	UYRIBRFIGLHCHE-UHFFFAOYSA-N	No	9.6	388.298	0
54174106	NA			C9H8N2O5	C1C=C(C(C2=C1NNC2=O)C(=O)O)C(=O)O	OXAVPOJAURDJQV-UHFFFAOYSA-N	No	-0.7	224.043	0
54454218	SCHEMBL1946238			C23H33NO7	CC12CCC(=NOCC(=O)O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	WXAWNCDYPXVODT-OSKMNGBNSA-N	No	1.8	435.226	0
54035248	NA			C14H30N4O2	CC(=O)N(CCCCN(CCCN)C(=O)C)CCCN	LILYSWSASVONIC-UHFFFAOYSA-N	No	-1.2	286.237	0
54429931	NA			C38H54O6S	CC12CCC3C(C1CCC2OS(=O)(=O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CCC7=O)C)C)CCC8=CC(=O)CCC38C	WGTKLCCIMXFXOE-DQSNIIIFSA-N	No	7	638.364	0
54287559	s-adenosyl-l-cysteine			C13H18N6O5S	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCC(C(=O)O)N)O)O	RVFHZLGRQFCOKV-MACXSXHHSA-N	No	-3.9	370.106	0
54133201	SCHEMBL7752980			C23H22O13	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	NVUUWDXQSUKGRG-XURRJDJLSA-N	No	0.5	506.106	0
54016400	NA			C12H23N3O3	C1CC(CN(C1)NCCCCC(C(=O)O)N)C=O	KVXSPXCUAWCXEI-DTIOYNMSSA-N	No	-2.5	257.174	0
54222239	SCHEMBL271926			C20H30O4	CCCCCCCC(CCCC)OC(=O)C1=CC=CC=C1C(=O)O	QDKKTHIGKQITHH-UHFFFAOYSA-N	No	6.6	334.214	0
54013873	guanidinopropionate			C4H9N3O2	CCC(=O)ON=C(N)N	KUGBOAOPCUFIJN-UHFFFAOYSA-N	No	-0.6	131.069	0
54266019	SCHEMBL301607			C12H26N6O3	C(CCN)CC(C(=O)OC(=O)C(CCCN=C(N)N)N)N	RGVFLHFAWUCQRY-IUCAKERBSA-N	No	-2.6	302.207	0
54216553	NA			C3H7NO2S	C(C(N)S)C(=O)O	PZPDJFDLWPIBDG-UWTATZPHSA-N	No	-3	121.02	0
54059292	NA			C44H33N5O9S3	C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CC=C(C=C7)S(=O)(=O)O)N5)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O)N3)N	RQTFUVWFZRRCNY-UHFFFAOYSA-N	No	6.3	871.144	0
54327640	NA			C20H34O4	CCCCCCCCCCCCCC=CCCC(=O)C(=O)C(=O)O	SWCBAFFQTQLBFZ-UHFFFAOYSA-N	No	7.8	338.246	0
54485736	6-hydroxytestosterone			C19H28O3	CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O	XSEGWEUVSZRCBC-DXNWCKCOSA-N	No	2	304.204	0
54208934	SCHEMBL19064499			C7H7NO2	C1=CC=C(C(=C1)CN=O)O	PUNVNOQWQQPNES-UHFFFAOYSA-N	No	0.4	137.048	0
54157540	methyl 5-aminolevulinic acid			C6H11NO3	CC(CC(=O)CN)C(=O)O	HJBHOJZDRYXROF-UHFFFAOYSA-N	No	-3.2	145.074	0
54288295	SCHEMBL4780289			C16H10N2O6S4	C1=CC=C(C=C1)C(=C(C2=C(C(=CC=C2)N=C=S)N=C=S)S(=O)(=O)O)S(=O)(=O)O	RVSAHAKTXXVMDL-UHFFFAOYSA-N	No	4.1	453.942	0
54179682	SCHEMBL1811512			C7H14N2O4	CC(C(C(=O)O)N)OC(=O)C(C)N	PAXPCEGUGMQDAF-LMVFSUKVSA-N	No	-3.6	190.095	0
54408305	70185-64-7			C17H17NO4	C1=CC(=CC=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O	VSHUQLRHTJOKTA-UHFFFAOYSA-N	No	2.4	299.116	0
54085240	(R)-1-((2S,3R,4S)-3,4-Dihydroxytetrahydrofuran-2-yl)-2-hydroxyethyl oleate			C24H44O6	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)C1C(C(CO1)O)O	MPZLHRXPRGLWEB-XWVZOOPGSA-N	No	5.4	428.314	0
54348826	NA			C11H22NO5+	CC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O	UEFRDQSMQXDWTO-UHFFFAOYSA-O	No	-0.6	248.15	1
54153507	SCHEMBL1225882			C6H4O4	C1=CC(=O)C(C1=O)C(=O)O	OJKAYIUZMOCSCE-UHFFFAOYSA-N	No	0.3	140.011	0
54014678	NA			C30H50O	CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)CO)C)C)C	KUUFWQLGJNRKBA-UHFFFAOYSA-N	No	10.3	426.386	0
54313920	tryptophan hydroperoxide			C11H12N2O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OO)N	UCQIBCTYSLKRIH-VIFPVBQESA-N	No	1.1	220.085	0
54259437	NA			C21H24O6	CC(C)CC(=O)OC(=CC=C(C)C)C1=C(C2=C(C=CC(=C2C(=C1)O)O)O)O	RCLASMSCTFWRIF-UHFFFAOYSA-N	No	5.9	372.157	0
54110821	SCHEMBL2372083			C6H12O2S2	CSCCC(C(=O)O)SC	NGYPZWVLQXBEJM-UHFFFAOYSA-N	No	1.5	180.028	0
54082141	1-ribosyl-pyridin-4-one-3-carboxamide			C11H14N2O6	C1=CN(C=C(C1=O)C(=O)N)C2C(C(C(O2)CO)O)O	MNWCUETVRXKWHC-YIPHXTPMSA-N	No	-1.6	270.085	0
54119495	SCHEMBL195479			C6H10O8	C1(C(C(OC(C1O)OO)C(=O)O)O)O	NMQJAYMCAVCANL-AQKNRBDQSA-N	No	-1.7	210.038	0
54464809	NA			C30H20N4O8	C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=C(C=C2N6)C(=O)O)C(=O)O)N5)C(=O)O)C(=O)O)N3	GBTHRRVQUYRQCO-UHFFFAOYSA-N	No	4	564.128	0
54204294	NA			C12H18O16	C(C(C1C(C(=O)C(O1)(OO)OOC2(C(=O)C(C(O2)C(CO)O)O)OO)O)O)O	PRKPOEVDBIXYLO-QRNSZJBYSA-N	No	-3.6	418.059	0
54015931	NA			C12H17N4OS2+	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOS	KVQAMGUHKBIEPZ-UHFFFAOYSA-O	No	2	297.084	1
54396345	NA			C57H110O3	CCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(C(CCCCCCCCC=CCCCCCCCC)(CO)O)O	VKFUXPVYODLUCH-UHFFFAOYSA-N	No	23.3	842.845	0
54138859	SCHEMBL5056805			C18H37NO4	CCCCCCCCCCCCCC=CC(C(C(O)OO)N)O	NZQXBCYRCBRGLN-UHFFFAOYSA-N	No	4.8	331.272	0
54257724	NA			C25H16N4O10	C1=CC2=C(C3=CC(=C(N3)C(=C4C=CC(=C(C5=CC=C(N5)C(=C1N2)C(=O)O)C(=O)O)N4)C(=O)O)C(=O)O)C(=O)O	CKELNVNIVPXFOD-UHFFFAOYSA-N	No	1.9	532.087	0
54367925	NA			C20H30O12	C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O	URBYORKQMIPIHC-XSVWGIRKSA-N	No	-1.9	462.174	0
54161582	NA			C30H52	CC1CCC2(CCC3(C(C2C1C)CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C	OOTXFYSZXCPMPG-OLSYKNKNSA-N	No	11.5	412.407	0
54381686	NA			C23H22N2O6S	CCC1=CC=CC=C1C(=O)NC(=O)C(CC(=O)O)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2	PSVREKREEFJPCP-FQEVSTJZSA-N	No	3.3	454.12	0
54125092	SCHEMBL530899			C12H14O3	CC(=O)COC1=C(C=CC(=C1)CC=C)O	NQJORQSRECFFOI-UHFFFAOYSA-N	No	1.7	206.094	0
54288198	NA			C20H29NO	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(C)C(=N)C=O)C	RVQKSDRXUKDTRE-UHFFFAOYSA-N	No	5.2	299.225	0
54319159	SCHEMBL1679320			C12H16N2O5	C1=CC(=CC=C1CC(C(=O)O)N)OC(=O)C(CO)N	SQJXVFGFQCKVCN-UWVGGRQHSA-N	No	-3.2	268.106	0
54412518	SCHEMBL1527196			C15H27N3O3S	C1C2C(C(S1)CCCC(CCCCCN)C(=O)O)NC(=O)N2	VVDAQPJVYLXUAX-FNHRNIBMSA-N	No	-1.2	329.177	0
54154579	NA			C30H21I7N2O7	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)OC(=O)C(CC3=CC(=C(C(=C3)I)OC4=CC(=C(C(=C4)I)O)I)I)N	OKDANTPJHVVJDY-ZEQRLZLVSA-N	No	6.7	1409.466	0
54158101	NA			C21H26O3	CC(C)(C)C1CCC(CC1)CC2C(=O)C3=CC=CC=C3C(=O)C2=O	OMMKCJLAGTXGLC-UHFFFAOYSA-N	No	5.5	326.188	0
54386175	NA			C9H16O9	C(C(C(=O)C(C(C(CO)O)O)O)O)C(C(=O)O)O	VDKGMDBOKWTGOX-XIQGVFHDSA-N	No	-3.9	268.079	0
54049289	NA			C10H18N4O7S2	C(CC(=O)NC(CS)C(=O)N(CC(=O)O)S(=O)N)C(C(=O)O)N	LRTIVLRHCJESIJ-UHFFFAOYSA-N	No	-4.6	370.062	0
54428162	NA			C24H38O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(C(=O)CC(C4)O)C)C	WFPCIUHVNHEPIX-MSNCZNRTSA-N	No	5	390.277	0
54096216	SCHEMBL5200981			C8H6O5	CC(=O)C1(C(=O)C=CC1=O)C(=O)O	MXHJHNRARZPAEG-UHFFFAOYSA-N	No	0	182.022	0
54398503	SCHEMBL1514769			C10H17N3O9S2	C(CC(=O)NC(CS)C(=O)N(CC(=O)O)S(=O)(=O)O)C(C(=O)O)N	VLSLPWKXPMKTLB-UHFFFAOYSA-N	No	-5.2	387.041	0
54085727	NA			C29H19NO11	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC=CC(=C5C(=O)O3)C(=O)ON6C(=CC=C6O)O	MQHVTNBIHQXYON-UHFFFAOYSA-N	No	4.2	557.096	0
54043986	856386-19-1			C21H36O3	CCCCCC=CCC=CCCCCCCCC(=O)OCC1CO1	LOGTZDQTPQYKEN-UHFFFAOYSA-N	No	6.6	336.266	0
54285414	fluorophenylglycine			C8H8FNO2	C1=CC=C(C=C1)N(CC(=O)O)F	RTSQVHBVZHOEEK-UHFFFAOYSA-N	No	2.1	169.054	0
54071087	SCHEMBL8342070			C10H10O3S	CCOSC1=CC=CC(=C1C=O)C=O	MGMNMAZFIAJEKZ-UHFFFAOYSA-N	No	1.4	210.035	0
54456928	NA			C10H9N3O	C1=CC2=C(C=CC(=N2)NC=O)C=C1N	PLOVQACDAYIUMJ-UHFFFAOYSA-N	No	1	187.075	0
54391106	SCHEMBL3409219			C16H18N2	C1CCC2=C(C=CC(=C2C1)C3=CC=C(C=C3)N)N	VGRSZFFLBZRCLL-UHFFFAOYSA-N	No	3.6	238.147	0
54113966	NA			C20H35O4P	CC(=CCCC(=CCC(C=C(C)CCC=C(C)C)OP(=O)(O)O)C)C	NJAPROWVTBCCFT-UHFFFAOYSA-N	No	5.7	370.227	0
54032461	NA			C10H10N4O	C1=CC2=C(C=CC(=N2)NC(=O)N)C=C1N	UNPPCVICFOZJQM-UHFFFAOYSA-N	No	0.4	202.085	0
54232640	NA			C16H6N4O6S4	C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)SC#N)C(=O)SC#N)[N+](=O)[O-]	QKIXNZVHOJULRG-UHFFFAOYSA-N	No	4.6	477.917	0
54197519	Cholestane-3,6-diol			C27H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	PMWTYEQRXYIMND-PRBMJUQPSA-N	No	8	404.365	0
54024269	NA			C18H20N2O10	C1=CC=C(C(=C1)C(=O)OC(=O)CCC(C(=O)O)N)C(=O)OC(=O)CCC(C(=O)O)N	LBBPEVGBUUFZPA-RYUDHWBXSA-N	No	-5.4	424.112	0
54146445	204512-89-0			C14H19N5O5	C1COCC1NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	OESBDSFYJMDRJY-HVMNINKTSA-N	No	-0.3	337.139	0
54024418	SCHEMBL1675943			C6H12N2O3S	CC(C(=O)OC(=O)C(CS)N)N	LBEHGYMDNCZYHG-IMJSIDKUSA-N	No	-1.2	192.057	0
54302032	NA			C11H12O11	C(CC(=O)O)C(=O)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O	SEXACOOGSGFXEA-UHFFFAOYSA-N	No	-2.1	320.038	0
54453426	62994-00-7			C4H6I2O2	C(C(=C(CO)I)I)O	WWMZIRRYCABFJV-UHFFFAOYSA-N	No	1	339.846	0
54269527	NA			C45H78O2	CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	RJECHNNFRHZQKU-QAYFBHNISA-N	No	16.6	650.6	0
54247195	NA			C20H35NO4	CCCCCCCCCCCCCCCC(=O)ON1C(=CC=C1O)O	QUCGWWHEJJLKNX-UHFFFAOYSA-N	No	8.1	353.257	0
54342971	NA			C11H10O2	C=C(C=CC1=CC=CC=C1)C(=O)O	UAGWEDHYWOMETI-UHFFFAOYSA-N	No	2.7	174.068	0
54088600	NA			C11H18N2O	CC1=CCCC(C1=CNC(=O)N)(C)C	MSGLEUVIGAAEMG-UHFFFAOYSA-N	No	1.4	194.142	0
54165747	NA			C27H43N9O7	C1=CC=C(C=C1)CC(C(=O)NC(CCCCN)C=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	FCURONFUXRLHHR-TUFLPTIASA-N	No	-5.2	605.329	0
54028028	NA			C21H25NO3	C1CC(=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)O)C3CC4CCN3CC4	LDPOLZXQCXUKSM-UHFFFAOYSA-N	No	0.1	339.183	0
54312744	NA			C7H14O6	COCC(C(=O)C(C(CO)O)O)O	SMAZNMFHYLBFJK-SPWIIUKKSA-N	No	-2.7	194.079	0
54049374	NA			C17H18O7	COC1=C(C=CC(=C1)OCCO)C(C2=CC(=C(C=C2)O)O)C(=O)O	LRUXSPUWNQKQJR-UHFFFAOYSA-N	No	1.6	334.105	0
54278297	NA			C18H34N4O4	CC1(CC(C(N1OC2(CC(N(C2(C)C)O)(C)C)C(=O)N)(C)C)C(=O)N)C	CBFHPBXJYCFDAI-UHFFFAOYSA-N	No	0.3	370.258	0
54057450	NA			C15H24O	CC1CCC23CC1C(C2CCC3C=O)(C)C	LXGGGUWSCSUCQU-GEJOOGBSSA-N	No	4.2	220.183	0
54135123	SCHEMBL2784			C9H11N5O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CON=[N+]=[N-])O)O	NXDJINMDAKMUEV-XVFCMESISA-N	No	-0.5	285.071	0
54013856	NA			C49H86O6	CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC	KUFVGGYSKZQUIM-UHFFFAOYSA-N	No	17.6	770.642	0
54181968	SCHEMBL106678			C11H13NO7	C1=CC=C(C(=C1)[N+](=O)[O-])OC2C(C(C(O2)CO)O)O	PCKZXYKFQMOCQR-LMLFDSFASA-N	No	-0.6	271.069	0
54480300	2-carboxyribitol			C6H12O7	C(C(C(C(CO)(C(=O)O)O)O)O)O	XONDRGRALZTVKD-KODRXGBYSA-N	No	-3.6	196.058	0
54315191	cosahexaenoic acid			C20H28O2	CCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O	SNRFXNLDFVSRRA-UHFFFAOYSA-N	No	7	300.209	0
54157204	NA			C22H32O3	CCCCCC(CCCC=CC=CC=CC=CC=CC=CC(=O)O)O	OLXIZZWXISGAEL-UHFFFAOYSA-N	No	6.2	344.235	0
54289609	NA			C34H62O2	CCCCCCCCCCCCCCCC(=O)C(CCCCCCC=CCC=CCCCCC)C=O	FZAPZDJNNSKVOW-UHFFFAOYSA-N	No	13.8	502.475	0
54493965	NA			C21H22O11	C1C(OC2=CC(=C(C(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)C4=CC=C(C=C4)O	XXTGIQBNHTYLOS-GFFZVHSVSA-N	No	0.2	450.116	0
54356605	SCHEMBL2379295			C4H8N2O4	C(C(C(=O)O)O)NC(=O)N	UJNWFCWKTTWLPE-UHFFFAOYSA-N	No	-2.1	148.048	0
54479727	SCHEMBL612964			C15H22O2	CC1CCC2(C(C1)OC3C=CC2(C34CO4)C)C	XODUBBFMPFCOGT-LACSLYJWSA-N	No	3	234.162	0
54050392	NA			C12H18O11	C(C1C(C(C(C(O1)OC2C(=O)C(OC2=O)C(CO)O)O)O)O)O	LSMAUOJGZPNABT-WIXCSKRYSA-N	No	-3	338.085	0
54082372	NA			C35H54O14	CC(CCC(=O)OC(C=O)C(C(CO)O)OC(=O)CC(CC(=O)O)(C(=O)O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	MNZWNOOLXABQRL-HUXBFHSFSA-N	No	1.7	698.351	0
54288684	NA			C20H12O4	C1=CC=C2C(=C1)C3=C4C5=C(C=C3)C=CC(=C5C(=C(C4=C2O)O)O)O	RVYXDYRWVQYIRI-UHFFFAOYSA-N	No	6	316.074	0
54463712	112209-44-6			C10H15NO	CC(CC1=CC=CC=C1)NCO	XDJZXBNATCXUBU-UHFFFAOYSA-N	No	1.5	165.115	0
54216293	NA			C9H18N4O3S	C1CSC(N1)(C(=O)C(CCCCN)N)[N+](=O)[O-]	PZKQTIFWOHQMLL-JAVCKPHESA-N	No	-0.8	262.11	0
54373095	NA			C9H6Cl2N2O2	C1=C(C=C(C=C1Cl)Cl)N2C(=CNC2=O)O	UUPCSAUBANEUPM-UHFFFAOYSA-N	No	2	243.981	0
54332238	NA			C18H19N3O7	C1=CC(=CC=C1CC(C(=O)OC2=C(C=C(C=C2)CC(C(=O)O)N)[N+](=O)[O-])N)O	SZDLRGKJUIVBMX-KBPBESRZSA-N	No	-1.1	389.122	0
54158099	NA			C29H44O5	CC(CCCCCCC(=O)O)C(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	OMMJQCURQLOWJZ-HZLGJCCKSA-N	No	6.2	472.319	0
54413208	SCHEMBL25881			C15H12Cl4O2	CC(C)(C1=CC=C(C=C1)O)C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl	VVPDWEFMOSGSKM-UHFFFAOYSA-N	No	6.5	365.956	0
54285958	SCHEMBL10123424			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	RUDATBOHQWOJDD-HQNWRQGRSA-N	No	4.9	392.293	0
54370143	dimethyl-aminoazobenzene			C14H15N3	CC1=C(C(=C(C=C1)N=NC2=CC=CC=C2)N)C	USPMMJODHSTVIM-UHFFFAOYSA-N	No	3.7	225.127	0
54278665	L-arginine amine			C6H15N5O2	C(CC(C(=O)ON)N)CN=C(N)N	RPFOWJXHIVRTRS-BYPYZUCNSA-N	No	-2.3	189.123	0
54145746	SCHEMBL9435536			C5H6O6	CC(C(=O)O)OC(=O)C(=O)O	OEGGLLPKWPSPNB-UHFFFAOYSA-N	No	0.1	162.016	0
54004295	NA			C12H12N2O8	C1=C(N(C(=C1)O)OC(=O)CCC(=O)ON2C(=CC=C2O)O)O	KNTFNFVALIESQE-UHFFFAOYSA-N	No	1.2	312.059	0
54188924	NA			C6H11N4O2+	C1COCC(N1)[N+]2=NOC(=C2)N	PHCSLOPDQMXPSG-UHFFFAOYSA-N	No	-0.6	171.088	1
54195928	SCHEMBL5307109			C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)OO	PLUIOWBNJSBJSK-LHHVKLHASA-N	No	2.9	340.179	0
54054829	NA			C13H28N4O2	CC(C(C)(C)NCCCNC(C)(C)C(C)N=O)N=O	LVMULPQVZWBRRE-UHFFFAOYSA-N	No	0.4	272.221	0
54102908	SCHEMBL5742955			C24H34O7	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O	NBTNMFAIKGGNJL-VVBRUWFZSA-N	No	0.9	434.23	0
54270575	20488-07-7			C8H15NO2	CCOC(=O)C(=CN(C)C)C	RJUVPCYAOBNZAX-UHFFFAOYSA-N	No	1.2	157.11	0
54102275	NA			C17H24O	CC(=O)C1(CC2=CC=CC=C2C1(C)C)C(C)(C)C	NBICVIPBRFPECD-UHFFFAOYSA-N	No	4.3	244.183	0
54071929	NA			C15H16N2O4	C1=CC(=C(C(=C1)OC(=O)C(CC2=CC=C(C=C2)O)N)O)N	MHBFXUBJUMRPCS-LBPRGKRZSA-N	No	1.4	288.111	0
54007066	SCHEMBL186264			C8H11Cl3O7	C(C(OC1C(C(C(C(O1)C(=O)O)O)O)O)(Cl)Cl)Cl	KPQIAZVKAXPCHH-OJGRKFFBSA-N	No	0	323.957	0
54086604	SCHEMBL7612483			C16H20O8	COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)C(=O)O)O)O)O	MQXZRKSWEMEXCG-AKFOCJAPSA-N	No	1.1	340.116	0
54332934	NA			C13H19NS	CN1CCCC1CCC2=CC=C(C=C2)S	SZPMBGWXPXHIFE-UHFFFAOYSA-N	No	3.3	221.124	0
54415804	NA			C25H25N3O3	C1CC(N(C1)C(=O)C2CCCN2C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C#N	VXHXMCNCCQPZOQ-VXLWULRPSA-N	No	3.6	415.19	0
54444482	NA			C30H48O2	CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CC(=O)C(C4(C)C)O)C)C)C	WQNMZLQGPFROQN-ZSPOBPDTSA-N	No	7.9	440.365	0
54367892	NA			C6H10O10S	C(C(=O)C(C(C(C(=O)O)O)O)OS(=O)(=O)O)O	URBDMBRQBJGBIM-MROZADKFSA-N	No	-3.4	273.999	0
54411789	188032-53-3			C7H7N5O3	C1=NC2=C(N1)C(=NC(=N2)N)OCC(=O)O	VUQLGLITEIMSRO-UHFFFAOYSA-N	No	-0.7	209.055	0
54358626	L-Valine, N-[1-(hydroxymethyl)-2-propenyl]-			C9H17NO3	CC(C)C(C(=O)O)NC(CO)C=C	UKWXGBZWYMGFTJ-MQWKRIRWSA-N	No	-1.5	187.121	0
54456770	NA			C34H64O4	CCCCCCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC(=O)O)C(=O)O	WYSYBJOQRGZDDU-UHFFFAOYSA-N	No	14	536.48	0
54023849	SCHEMBL309134			C27H46O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC(CC4)O)C)C	LATWOTHOAVHLDZ-NPEQPRAYSA-N	No	8.5	386.355	0
54421545	2,2-Dinitroacetamidine			C2H4N4O4	C(C(=N)N)([N+](=O)[O-])[N+](=O)[O-]	WBEARYVZUXYDAU-UHFFFAOYSA-N	No	-0.7	148.023	0
54064051	7-Nonadecenoic acid			C19H36O2	CCCCCCCCCCCC=CCCCCCC(=O)O	MBSJMRUSWQBXNI-UHFFFAOYSA-N	No	7.1	296.272	0
54015553	NA			C10H12N2O3	CCN(C(=O)N)C(=O)OC1=CC=CC=C1	KVJNJUKNPMPJBQ-UHFFFAOYSA-N	No	1.8	208.085	0
54121711	SCHEMBL11211494			C5H10O4S	C(C1C(C(C(O1)S)O)O)O	NOECSFBDCSATNE-LECHCGJUSA-N	No	-1	166.03	0
54265313	NA			C48H77NO8P+	CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C=CC=CC=CC=CC=CCCCCCCCCC	RGIMWKIXYHPSSR-YACUFSJGSA-O	No	14.1	826.539	1
54206991	3-Chloroprop-2-en-1-amine			C3H6ClN	C(C=CCl)N	ZOGFQDXLOXDFHI-UHFFFAOYSA-N	No	0.2	91.019	0
54041693	NA			C6H10N2O2	CCNC(=O)C=CC(=O)N	LMUKJAZFWLIKCI-UHFFFAOYSA-N	No	-1	142.074	0
54141845	189156-30-7			C4H4Cl2N4O3S2	C1(=NN=C(S1)S(=O)(=O)N)NC(=O)C(Cl)Cl	OBQISNFFBVICCO-UHFFFAOYSA-N	No	1.1	289.91	0
54471087	Ciprofloxacin AL			C18H18FN3O4	C1CC1N2C3=CC(=C(C=C3C(=O)C(=C2C=O)C(=O)O)F)N4CCNCC4	XIKNVJJYFXLUDJ-UHFFFAOYSA-N	No	-1.4	359.128	0
54469122	NA			C17H18ClNO4	CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC=C2Cl)C(=O)OC)C	XHBCFTBYHIDZMU-UHFFFAOYSA-N	No	2.7	335.092	0
54279380	NA			C33H56O4	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC(C)(CCO)O)C)C	RPSDDQZAWHVTKG-DNJLZBHDSA-N	No	8.3	516.418	0
54018601	BDBM50131503			C27H27NO5S	CCCC1=C(C=CC(=C1)OC2=CC=CC=C2)OCCCOC3=CC=CC(=C3)C4=C(NC(=O)S4)O	KXIOVCNJCLEPAZ-UHFFFAOYSA-N	No	6.6	477.161	0
54222373	NA			C21H22O4	CC=C(C)CC(C=C(C)C)OC1=CC2=C(C=C3C(=C2)C=CO3)OC1=O	QDMKAERJTVXQSY-UHFFFAOYSA-N	No	6	338.152	0
54377593	SCHEMBL1784396			C19H39NO2	CCCCCCCCCCCCCC=CC(C(CO)N)OC	UXQOODKEPLGUQG-UHFFFAOYSA-N	No	5.8	313.298	0
54002479	Diazomethan Alkohol			CH2N2O	C(=[N+]=[N-])O	MAHRRLBDKAXFAN-UHFFFAOYSA-N	No	0.2	58.017	0
54477516	NA			C9H10N2O4	C1=CC(=CC=C1CC(=NNO)C(=O)O)O	XMPZZSKYWOMXMR-UHFFFAOYSA-N	No	1.6	210.064	0
54353036	NA			C8H8N2O4	C1=C(N(C(=C1)O)C2=C(NC(=C2)O)O)O	FGWWMCVSEORPDV-UHFFFAOYSA-N	No	1	196.048	0
54301685	NA			C24H34O4	CC(=O)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)COC(=O)C)C	SEQUTMQHGJXVNI-XSGQUCNXSA-N	No	3.4	386.246	0
54387374	SCHEMBL194231			C18H22O3	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OO	VEEPTZDRSJPWMD-CBZIJGRNSA-N	No	3	286.157	0
54438986	NA			C9H17NO2S	CC(CSC(CO)C=C)NC(=O)C	WMSXEESXHUGGMM-APPZFPTMSA-N	No	0.6	203.098	0
54469232	SCHEMBL240778			C11H12O4	CC1(C=C2C=CC(=O)OC2=CC1(C)O)O	XHCVUCGGARMPTH-UHFFFAOYSA-N	No	-0.4	208.074	0
54144806	NA			C15H12O4	C1=CC=C(C=C1)CC(=O)C(=O)C2=C(C(=CC=C2)O)O	ODPJVEZVFFTNMR-UHFFFAOYSA-N	No	2.7	256.074	0
54121177	ceftizoxime			C13H13N5O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O	NNULBSISHYWZJU-LYNSQETBSA-N	No	0	383.036	0
54349796	Methoxyhydroxymandelic Acid			C9H10O5	COC1=CC=CC=C1C(C(=O)O)(O)O	UEXOOCQHGZGWFB-UHFFFAOYSA-N	No	0	198.053	0
54121176	ceftizoxime			C13H13N5O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O	NNULBSISHYWZJU-KCJUWKMLSA-N	No	0	383.036	0
54051705	cefpodoxime proxetil			C21H27N5O9S2	CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC	LTINZAODLRIQIX-LRAMAQCOSA-N	No	0.6	557.125	0
54207505	enprostil			C23H28O6	COC(=O)CCC=C=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O	PTOJVMZPWPAXER-LVBWIVFGSA-N	No	1.3	400.189	0
54194814	Methylprednisolone acetate			C24H32O6	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O	PLBHSZGDDKCEHR-XFLFHXBZSA-N	No	2.7	416.22	0
54456882	CEFPODOXIME			C15H17N5O6S2	COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	WYUSVOMTXWRGEK-NCWAPJAISA-N	No	-1.4	427.062	0
54393907	148504-96-5			C21H28N6O2	C1=CC=C(C=C1)CC(C(=O)NC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)N	VIOVMBGFHRXFLC-ROUUACIJSA-N	No	0.7	396.227	0
54255856	o-(2-fluoroethyl)tyrosine			C11H14FNO3	C1=CC(=CC=C1CC(C(=O)O)N)OCCF	QZZYPHBVOQMBAT-JTQLQIEISA-N	No	-0.8	227.096	0
54398476	5-hydroxyindolepropionic acid			C11H11NO3	C1=CC2=C(C=C1O)C=C(N2)CCC(=O)O	VLSBXQNBTRWZNI-UHFFFAOYSA-N	No	1.5	205.074	0
54327416	6-Methylprednisone			C22H28O5	CC1CC2C3CCC(C3(CC(=O)C2C4(C1=CC(=O)C=C4)C)C)(C(=O)CO)O	SVYCRJXQZUCUND-KAHGZSNJSA-N	No	1.8	372.194	0
54049883	136040-02-3			C15H19N7O6S	C1=NC2=C(N1)C(=NC=N2)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	LSDILOXQQHHBMZ-UHFFFAOYSA-N	No	-4.1	425.112	0
54214087	[3h]thienylcyclohexylpiperidine			C15H25NS	C1CCC(CC1)N2CCCCC2C3CC=CS3	PXXOGBVCEDTIHQ-UHFFFAOYSA-N	No	4.2	251.171	0
54430084	H-Beta-Ala-Tyr-OH			C12H16N2O4	C1=CC(=CC=C1CC(C(=O)O)NC(=O)CCN)O	WGWJYTHWZADNIG-JTQLQIEISA-N	No	-3.5	252.111	0
54058348	thapsigargicin			C32H46O12	CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	LXWLOFYIORKNSA-SMLFKXMWSA-N	No	2.5	622.299	0
54101612	122289-05-8			C10H10FN5O3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(=CF)O3)O)O	NAWIFPQLACUTSO-UHFFFAOYSA-N	No	-1.6	267.077	0
54330672	161882-27-5			C20H31FO2	C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CCF	SYCLRLSYDSKRQU-UHFFFAOYSA-N	No	5.7	322.231	0
54301921	styrylthioacetic acid			C10H10OS	C1=CC=C(C=C1)C=CCC(=O)S	SEUYMUDVXBSSGT-UHFFFAOYSA-N	No	2.8	178.045	0
54468415	Praeruptorin A			C21H22O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	XGPBRZDOJDLKOT-RTBURBONSA-N	No	3.1	386.137	0
54075693	118068-34-1			C12H15IN2O5	CN1C(=O)C(=CN(C1=O)C2CC(C(O2)CO)O)C=CI	MJMQFCSOWLTHNK-IVZWLZJFSA-N	No	0.2	394.003	0
54488758	Cholesteryl acetate			C29H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	XUGISPSHIFXEHZ-KKLJBGHBSA-N	No	9.1	428.365	0
54085940	124729-57-3			C26H44O4	CCC1(CC2CC(CCC2(C3C1C4CCC(C4(CC3)C)C(C)CCC(=O)O)C)O)O	MQLOTQXSYYOCHY-DCRASGTISA-N	No	5.6	420.324	0
54262476	139067-52-0			C35H40N4O6	CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC(C3=CC=CC=C3)NC(=O)C=CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6	REMAMJQTIPBFTH-UHFFFAOYSA-N	No	4.6	612.295	0
54101611	122289-05-8			C10H10FN5O3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(=CF)O3)O)O	NAWIFPQLACUTSO-BRDIYROLSA-N	No	-1.6	267.077	0
54461377	67901-99-9			C20H32N2O3	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)N=N2)O	XBVVXCYNLAIXKD-UHFFFAOYSA-N	No	3.8	348.241	0
54111902	aspartaldehyde			C4H7NO2	C(C=O)C(C=O)N	ZWAYGPMHTBGKIW-BYPYZUCNSA-N	No	-1.7	101.048	0
54421011	123202-27-7			C25H42O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)(C)O)C	WAUIOEWDALWOPQ-VKNWFJBJSA-N	No	5.1	406.308	0
54420312	338-95-4			C21H27FO5	CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O	WAIJIHDWAKJCBX-LBEALZDNSA-N	No	1.5	378.184	0
54515534	cid_60496			C20H25ClN2O5	CCOC(=O)C1=C(N=C(C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	YMDXSGBNCBQYGC-UHFFFAOYSA-N	No	1.4	408.145	0
54501333	SCHEMBL617152			C19H28O3	CC12CCC3C(C1CCC2O)CCC4C3(CC(=O)C(=O)C4)C	YCQDVOSJDLDWRO-LVLXEYAUSA-N	No	2.9	304.204	0
54575046	BDBM50422012			C23H27N3O7	CN(C)C1C2CC3CC4=C(C=CC(=C4C(=O)C3C(=O)C2(C(=O)C(C1=O)C(=O)N)O)O)N(C)C	ZZZRUAITSXLWBH-CSYJEMQYSA-N	No	1.4	457.185	0
54549244	NA			C33H34N4O6	CC1=C(C(C(C(=N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C	ZISRLAYPBMEARN-UHFFFAOYSA-N	No	5.4	582.248	0
54548768	NA			C5H7NO3	CN1C(=CC(=C1O)O)O	ZIKUNELYRYUYIV-UHFFFAOYSA-N	No	0.3	129.043	0
54501752	SCHEMBL2213046			C10H16N4O8S	C(CC(=O)NC(CS[N+](=O)[O-])C(=O)NCC(=O)O)C(C(=O)O)N	YCXQDCDFQROPND-UHFFFAOYSA-N	No	-4.4	352.069	0
15666	AMMONIUM THIOCYANATE			CH4N2S	C(#N)[S-].[NH4+]	SOIFLUNRINLCBN-UHFFFAOYSA-N	Yes	NA	76.01	0
13417437	Ammonium rhodanide			CH4N2S	C(#N)S.N	SOIFLUNRINLCBN-UHFFFAOYSA-N	Yes	NA	76.01	0
171249	euk-8			C16H14ClMnN2O2	C1=CC=C(C(=C1)C=NCCN=CC2=CC=CC=C2[O-])[O-].[Cl-].[Mn+3]	HBQGFROGWOHBAG-UHFFFAOYSA-K	Yes	NA	356.012	0
75778	Stearyl palmitate			C34H68O2	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	BILPUZXRUDPOOF-UHFFFAOYSA-N	No	16.3	508.522	0
2475	BUPRANOLOL	D07590	HMDB0015697	C14H22ClNO2	CC1=CC(=C(C=C1)Cl)OCC(CNC(C)(C)C)O	HQIRNZOQPUAHHV-UHFFFAOYSA-N	No	2.8	271.134	0
114839	3-Deoxyglucosone			C6H10O5	C(C(C(CO)O)O)C(=O)C=O	ZGCHLOWZNKRZSN-NTSWFWBYSA-N	No	-2.4	162.053	0
7076	1,3-Diphenylbenzene			C18H14	C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC=C3	YJTKZCDBKVTVBY-UHFFFAOYSA-N	No	5.6	230.11	0
23413201	Methylphosphonium			CH6P+	C[PH3+]	SAWKFRBJGLMMES-UHFFFAOYSA-O	No	-0.1	49.021	1
5460504	phosphonium			H4P+	[PH4+]	XYFCBTPGUUZFHI-UHFFFAOYSA-O	No	-0.1	35.005	1
61365	Brilliant Blue R			C45H44N3NaO7S2	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC.[Na+]	NKLPQNGYXWVELD-UHFFFAOYSA-M	Yes	NA	825.252	0
445154	resveratrol	C03582	HMDB0003747	C14H12O3	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	No	3.1	228.079	0
5311325	Tetrafluoroaluminate Ion			AlF4-	F[Al-](F)(F)F	UYOMQIYKOOHAMK-UHFFFAOYSA-J	No	NA	102.975	-1
6918025	Docrised			C59H74N12O11S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N.CC(=O)O	KBIZSMHYSQUHDH-NCACADTJSA-N	Yes	NA	1190.504	0
135398603	7,8-dihydrofolate			C19H19N7O6-2	C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	OZRNSSUDZOLUSN-LBPRGKRZSA-L	No	0.4	441.14	-2
5663	vesnarinone	D01690	HMDB0042059	C22H25N3O4	COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(C=C3)NC(=O)CC4)OC	ZVNYJIZDIRKMBF-UHFFFAOYSA-N	No	2.1	395.185	0
61739	Hypochlorite			ClO-	[O-]Cl	WQYVRQLZKVEZGA-UHFFFAOYSA-N	No	0.2	50.964	-1
421	Dihydrolipoic acid	C02147	HMDB0012210	C8H16O2S2	C(CCC(=O)O)CC(CCS)S	IZFHEQBZOYJLPK-UHFFFAOYSA-N	No	1.8	208.059	0
123648	2-nitro-5-sulfanylbenzoic acid			C7H5NO4S	C1=CC(=C(C=C1S)C(=O)O)[N+](=O)[O-]	GANZODCWZFAEGN-UHFFFAOYSA-N	No	1.7	198.994	0
115260	S-Methylglutathione	C11347		C11H19N3O6S	CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	QTQDDTSVRVWHMO-BQBZGAKWSA-N	No	-4.1	321.099	0
123349	Peroxynitrous acid		HMDB0002179	HNO3	N(=O)OO	CMFNMSMUKZHDEY-UHFFFAOYSA-N	No	-0.5	62.996	0
4390	3376-24-7			C11H15NO	CC(C)(C)[N+](=CC1=CC=CC=C1)[O-]	IYSYLWYGCWTJSG-UHFFFAOYSA-N	No	1.3	177.115	0
2763	Ciprofibrate	D03521		C13H14Cl2O3	CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl	KPSRODZRAIWAKH-UHFFFAOYSA-N	No	3.4	288.032	0
10232703	CHEMBL443719			C28H53N7O8	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)N	NTQVODZUQIATFS-WAUHAFJUSA-N	No	-2.4	615.396	0
10483914	SLIGKV-NH2			C28H54N8O7	CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)N	HOWDUIVVWDUEED-WAUHAFJUSA-N	No	-0.7	614.412	0
2471	bumetanide	D00247	HMDB0015024	C17H20N2O5S	CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2	MAEIEVLCKWDQJH-UHFFFAOYSA-N	No	2.8	364.109	0
5353800	DIAMIDE			C6H12N4O2	CN(C)C(=O)N=NC(=O)N(C)C	VLSDXINSOMDCBK-BQYQJAHWSA-N	No	0.2	172.096	0
8576	Dipicrylamine			C12H5N7O12	C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	CBCIHIVRDWLAME-UHFFFAOYSA-N	No	3	439	0
76806	6-Carboxyfluorescein			C21H12O7	C1=CC2=C(C=C1C(=O)O)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O	BZTDTCNHAFUJOG-UHFFFAOYSA-N	No	2.9	376.058	0
104983	Laurdan			C24H35NO	CCCCCCCCCCCC(=O)C1=CC2=C(C=C1)C=C(C=C2)N(C)C	JHDGGIDITFLRJY-UHFFFAOYSA-N	No	8.1	353.272	0
5462471	DAMGO	C11318		C26H35N5O6	CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NCCO)NC(=O)C(CC2=CC=C(C=C2)O)N	HPZJMUBDEAMBFI-WTNAPCKOSA-N	No	0.2	513.259	0
151205	L-Buthionine			C8H17NO2S	CCCCSCCC(C(=O)O)N	LAXXPOJCFVMVAX-ZETCQYMHSA-N	No	-0.6	191.098	0
3032604	PHOSPHAMIDON	C18689		C10H19ClNO5P	CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl	RGCLLPNLLBQHPF-HJWRWDBZSA-N	No	1.3	299.069	0
135398654	Sapropterin	"C00272;D08505"	HMDB0059658	C9H15N5O3	CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O	FNKQXYHWGSIFBK-RPDRRWSUSA-N	No	-1.9	241.117	0
129630338	glucose ketone			C7H10O7	C(C1C(C(C2(C(=O)C2(O1)O)O)O)O)O	KVPIGVPHHSOZLC-UWZHSDBASA-N	No	-3.4	206.043	0
5047209	hydrosulfide			HS-	[SH-]	RWSOTUBLDIXVET-UHFFFAOYSA-M	No	0.5	32.98	-1
13328	DHTP			C22H34O3	CCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C	XTAARPJDFFXHGH-GRPBBMKTSA-N	No	4.7	346.251	0
36709	Promegestone	"C14208;D08431"		C22H30O2	CCC(=O)C1(CCC2C1(CCC3=C4CCC(=O)C=C4CCC23)C)C	QFFCYTLOTYIJMR-XMGTWHOFSA-N	No	3.3	326.225	0
100773	Sarcnu			C6H11ClN4O3	CN(CC(=O)N)C(=O)N(CCCl)N=O	HYHJFNXFVPGMBI-UHFFFAOYSA-N	No	-1	222.052	0
137103	tert-Butyl radical			C4H9	C[C](C)C	IIVWHGMLFGNMOW-UHFFFAOYSA-N	No	2.1	57.07	0
501025	2-[(6-aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate			C8H12N5O5P	C1=NC2=C(C(=N1)N)N=CN2COCCOP(=O)(O)O	WGADUGLVETYHTG-UHFFFAOYSA-N	No	-2	289.058	0
3103	diphenylpyraline	D07862	HMDB0015277	C19H23NO	CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3	OWQUZNMMYNAXSL-UHFFFAOYSA-N	No	3.9	281.178	0
66063	Diphenylpyraline hydrochloride	D01172		C19H24ClNO	CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3.Cl	LPRLDRXGWKXRMQ-UHFFFAOYSA-N	Yes	NA	317.155	0
74723	Tetrabutylammonium perchlorate			C16H36ClNO4	CCCC[N+](CCCC)(CCCC)CCCC.[O-]Cl(=O)(=O)=O	KBLZDCFTQSIIOH-UHFFFAOYSA-M	Yes	NA	341.233	0
5282379	Isotretinoin	"C07058;D00348"	HMDB0006219	C20H28O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	SHGAZHPCJJPHSC-XFYACQKRSA-N	No	6.3	300.209	0
65182	Nile red			C20H18N2O2	CCN(CC)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=O)C=C3O2	VOFUROIFQGPCGE-UHFFFAOYSA-N	No	3.8	318.137	0
145751	methyl oxirane-2-carboxylate			C4H6O3	COC(=O)C1CO1	YKNYRRVISWJDSR-UHFFFAOYSA-N	No	-0.2	102.032	0
135413566	Vicine	C08437		C10H16N4O7	C(C1C(C(C(C(O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O	KGNGTSCIQCLKEH-SYCVNHKBSA-N	No	-3.7	304.102	0
66827	Phenylboronic acid	C16200		C6H7BO2	B(C1=CC=CC=C1)(O)O	HXITXNWTGFUOAU-UHFFFAOYSA-N	No	NA	122.054	0
21867279	boronate			BO2-2	[B]([O-])[O-]	PWEGVZDXTQLFLQ-UHFFFAOYSA-N	No	NA	42.999	-2
5569	trifluralin	C14343		C13H16F3N3O4	CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]	ZSDSQXJSNMTJDA-UHFFFAOYSA-N	No	5.3	335.109	0
12250	Ether, isobutyl methyl			C5H12O	CC(C)COC	ZYVYEJXMYBUCMN-UHFFFAOYSA-N	No	1.4	88.089	0
136454849	Falcon			C23H31NO4	CCC(=NOCC)C1=C(CC(CC1=O)C2=C(C=C(C(=C2C)C(=O)CC)C)C)O	WDSTXFNPPHUXTC-ULJHMMPZSA-N	No	4.2	385.225	0
522609	Dihydroergokryptine			C32H43N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	PBUNVLRHZGSROC-UHFFFAOYSA-N	No	3.1	577.326	0
5380392	Ergonovine maleate			C23H27N3O6	CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O	YREISLCRUMOYAY-BTJKTKAUSA-N	Yes	NA	441.19	0
5359541	Triethyltin			C6H15Sn	CC[Sn](CC)CC	CPRPKIMXLHBUGA-UHFFFAOYSA-N	No	NA	207.02	0
5360253	Tripropyltin			C9H21Sn	CCC[Sn](CCC)CCC	NSPWVJAKNXJHEP-UHFFFAOYSA-N	No	NA	249.067	0
16996	BUTYLSTANNANE			C4H12Sn	CCCC[SnH3]	FAOSYNUKPVJLNZ-UHFFFAOYSA-N	No	NA	179.996	0
6328106	TRIETHYLLEAD			C6H15Pb	CC[Pb](CC)CC	CBTNQWNORLDNTB-UHFFFAOYSA-N	No	NA	295.094	0
6327255	TRIMETHYLLEAD			C3H9Pb	C[Pb](C)C	WKZSIFJHJCVUPZ-UHFFFAOYSA-N	No	NA	253.047	0
6327777	triphenyllead			C18H15Pb	C1=CC=C(C=C1)[Pb](C2=CC=CC=C2)C3=CC=CC=C3	SBXVIQINPJYMHB-UHFFFAOYSA-N	No	NA	439.094	0
62969	Verapamil hydrochloride	D00619		C27H39ClN2O4	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl	DOQPXTMNIUCOSY-UHFFFAOYSA-N	Yes	NA	490.26	0
3702	indapamide	D00345	HMDB0014946	C16H16ClN3O3S	CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N	NDDAHWYSQHTHNT-UHFFFAOYSA-N	No	2.9	365.06	0
1613	ZOPOLRESTAT	"C01865;D02328"		C19H12F3N3O3S	C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O	BCSVCWVQNOXFGL-UHFFFAOYSA-N	No	3.5	419.055	0
132530213	Drosophila melanogaster			C57H79N19O16S2	CC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC(=O)NC(CC2=CN=CN2)C(=O)N)NC(=O)C(CC3=CN=CN3)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CS)NC(=O)CN	FGGZFAZYBAHRBS-QDLSXXQJSA-N	No	-4.4	1349.539	0
5464110	Morphine hydrochloride			C17H20ClNO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.Cl	XCKKIKBIPZJUET-VYKNHSEDSA-N	Yes	NA	321.113	0
1390	1-methylimidazole			C4H6N2	CN1C=CN=C1	MCTWTZJPVLRJOU-UHFFFAOYSA-N	No	-0.1	82.053	0
101446753	Preproenkephalin			C78H115N21O36S	CC(C)CC(C(=NC(CC1=CC=C(C=C1)O)C(=O)O)O)N=C(C(CC(=O)O)N=C(C(CCC(=O)O)N=C(C(CC2=CN=CN2)N=C(CN=C(C(CCSC)N=C(C(CO)N=C(C(CC(=O)O)N=C(CN=C(C(CC(=O)O)N=C(CN=C(C(CCC(=O)O)N=C(CN=C(C(C)N=C(C(C(C)C)N=C(C(CCC(=O)O)N=C(C(CO)N=C(C(CO)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O	SILCMWUGVSUXNF-POCDXXICSA-N	No	-3	1953.753	0
6917707	DADLE			C29H39N5O7	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N	ZHUJMSMQIPIPTF-IBURTVSXSA-N	No	-1.9	569.285	0
119303	Morphiceptin		HMDB0005777	C28H35N5O5	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)N	LSQXZIUREIDSHZ-ZJZGAYNASA-N	No	1.3	521.264	0
119319	DTLET			C34H48N6O10	CC(C)CC(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)N	WJEFCEUSQYDJIF-RNJDTFMWSA-N	No	-2.6	700.343	0
89082	M-Nifedipine			C17H18N2O6	CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC	MCTRZKAKODSRLQ-UHFFFAOYSA-N	No	2.5	346.116	0
30332	ALUMINUM PHOSPHIDE			AlP	[Al]#P	PPNXXZIBFHTHDM-UHFFFAOYSA-N	No	NA	57.955	0
5182128	Phosphide			P-3	[P-3]	FZTWZIMSKAGPSB-UHFFFAOYSA-N	No	NA	30.974	-3
3366	5-Fluorocytosine	D00323	HMDB0015231	C4H4FN3O	C1=NC(=O)NC(=C1F)N	XRECTZIEBJDKEO-UHFFFAOYSA-N	No	-0.9	129.034	0
3198	econazole	"C08068;D03936"	HMDB0015259	C18H15Cl3N2O	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	LEZWWPYKPKIXLL-UHFFFAOYSA-N	No	5.3	380.025	0
5853	Metrifonate	"C07971;D00805"		C4H8Cl3O4P	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	NFACJZMKEDPNKN-UHFFFAOYSA-N	No	0.5	255.923	0
3039	dichlorvos	"C14430;D03791"	HMDB0033956	C4H7Cl2O4P	COP(=O)(OC)OC=C(Cl)Cl	OEBRKCOSUFCWJD-UHFFFAOYSA-N	No	1.4	219.946	0
6432013	Helium, compd. with neon (1:1)			HeNe	[He].[Ne]	CPBQJMYROZQQJC-UHFFFAOYSA-N	Yes	NA	23.995	0
121855	N-Allm	C11292		C19H35N3O4S	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCSC)C=O)NC(=O)C	RJWLAIMXRBDUMH-ULQDDVLXSA-N	No	2.2	401.235	0
40772	56271-99-9		HMDB0041900	C6H9NO6	C(C(C(=O)O)C(=O)O)C(C(=O)O)N	UHBYWPGGCSDKFX-UHFFFAOYSA-N	No	-3.7	191.043	0
5282428	beraprost	D02720		C24H30O5	CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)O)O)O	CTPOHARTNNSRSR-OUKQBFOZSA-N	No	3.2	398.209	0
23663404	BERAPROST SODIUM			C24H29NaO5	CC#CCC(C)C(C=CC1C(CC2C1C3=C(O2)C(=CC=C3)CCCC(=O)[O-])O)O.[Na+]	YTCZZXIRLARSET-VJRSQJMHSA-M	Yes	NA	420.191	0
3168	droperidol	D00308	HMDB0014593	C22H22FN3O2	C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F	RMEDXOLNCUSCGS-UHFFFAOYSA-N	No	3.5	379.17	0
131704328	Alginate		HMDB0029940	C12H20O12P2	C1(C(C(OC(C1OC2C(C(C(C(O2)C(=O)O)P)O)O)C(=O)O)OP)O)O	FHVDTGUDJYJELY-UHFFFAOYSA-N	No	-4	418.043	0
131752735	Dricoid		HMDB0039860	C17H28O13	CC1C(C(C(OC1C(=O)OCC(C)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O	HDSBZMRLPLPFLQ-UHFFFAOYSA-N	No	-2.8	440.153	0
123146	Methoxy radical			CH3O	C[O]	GRVDJDISBSALJP-UHFFFAOYSA-N	No	-0.5	31.018	0
854	DL-Arabinose			C5H10O5	C(C(C(C(C=O)O)O)O)O	PYMYPHUHKUWMLA-UHFFFAOYSA-N	No	-2.3	150.053	0
23266	Sodium metasilicate			Na2O3Si	[O-][Si](=O)[O-].[Na+].[Na+]	NTHWMYGWWRZVTN-UHFFFAOYSA-N	Yes	NA	121.941	0
66320	Lithium sulfate	D08137		Li2O4S	[Li+].[Li+].[O-]S(=O)(=O)[O-]	INHCSSUBVCNVSK-UHFFFAOYSA-L	Yes	NA	109.984	0
24586	NICKEL SULFATE			NiO4S	[O-]S(=O)(=O)[O-].[Ni+2]	LGQLOGILCSXPEA-UHFFFAOYSA-L	Yes	NA	153.887	0
24373	ZIRCONIUM OXYCHLORIDE			Cl2H2OZr	O=[Zr].Cl.Cl	CMOAHYOGLLEOGO-UHFFFAOYSA-N	Yes	NA	177.853	0
26077	Beryllium sulfate			BeO4S	[Be+2].[O-]S(=O)(=O)[O-]	KQHXBDOEECKORE-UHFFFAOYSA-L	Yes	NA	104.964	0
24380	Iron trichloride			Cl3Fe	Cl[Fe](Cl)Cl	RBTARNINKXHZNM-UHFFFAOYSA-K	No	NA	160.841	0
5311334	Ono-3708			C23H37NO4	CC1(C2CC1C(C(C2)NC(=O)C(C3CCCC3)O)CC=CCCCC(=O)O)C	SXHUZJPIRVLMHY-AZPSIHDESA-N	No	4.3	391.272	0
134687212	UNII-3K6A6FJ98O			C67H115N21O23S	CCC(C)C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N2CCCC2C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)N	GLXYOFXNKBTMQL-YKCHQESGSA-N	No	-15	1613.82	0
91744	Dimethenamid	C18499		C12H18ClNO2S	CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C	JLYFCTQDENRSOL-UHFFFAOYSA-N	No	2.6	275.075	0
67164	Thiomorpholine			C4H9NS	C1CSCCN1	BRNULMACUQOKMR-UHFFFAOYSA-N	No	0.2	103.046	0
2225	aranidipine	D01562		C19H20N2O7	CC1=C(C(C(=C(N1)C)C(=O)OCC(=O)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC	NCUCGYYHUFIYNU-UHFFFAOYSA-N	No	2	388.127	0
7243	O-PHENYLENEDIAMINE	C14402		C6H8N2	C1=CC=C(C(=C1)N)N	GEYOCULIXLDCMW-UHFFFAOYSA-N	No	0.1	108.069	0
54564110	NA			C8H6N4O5	C1=C(OC(=C1)[N+](=O)[O-])C=NN2C=C(NC2=O)O	ZSPWEUZMDXEYMX-UHFFFAOYSA-N	No	0.4	238.034	0
54515533	NA			C20H25ClN2O5	CCOC(=O)C1=C(N=C(C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	YMDXSGBNCBQYGC-DJNXLDHESA-N	No	1.4	408.145	0
54562158	5-amino-L-ornithine			C5H13N3O2	C(CC(N)N)C(C(=O)O)N	JBMDZSNFTLLGKG-VKHMYHEASA-N	No	-4.4	147.101	0
54537757	NA			C12H20NO5+	C[N+](C)(C)CC(C1(C(=O)CCCC1=O)C(=O)O)O	ZAZVNGVHJHBNJC-UHFFFAOYSA-O	No	0.1	258.134	1
54563246	SCHEMBL18230665			C26H18NO9+	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(C(=CC=C4)[N+]5(C(=O)CCC5=O)O)C(=O)O3)C6=C(O2)C=C(C=C6)O	HOAAQNXIKHSAHA-UHFFFAOYSA-O	No	2.2	488.098	1
54516557	SCHEMBL1666225			C12H24N4O7	C(CC(C(=O)OC(C=O)C(C(C(CO)O)O)O)N)CN=C(N)N	YMUYYFKHYCKLGY-SQXHDICFSA-N	No	-4.6	336.164	0
54536894	SCHEMBL1864938			C4H6N2O3	CN1C(=C(NC1=O)O)O	ZAKOKNKIXJIPMQ-UHFFFAOYSA-N	No	-1	130.038	0
54539763	BDBM50072147			C18H16N6S2	C1=CC=C(C(=C1)N)SC(=N)C(C#N)C(C#N)C(=N)SC2=CC=CC=C2N	ZCHZSBUNJOCWCW-UHFFFAOYSA-N	No	2.9	380.088	0
54541195	2-Nonene-1,4-diol			C9H18O2	CCCCCC(C=CCO)O	ZDHRSPRSUBAAIO-UHFFFAOYSA-N	No	1.5	158.131	0
54735093	CHEMBL407651			C17H20FN3O3	CC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=CC=C(C=C2)F	FTYLDFCKUWPBJJ-UHFFFAOYSA-N	No	2.3	333.149	0
54526438	SCHEMBL231198			C16H19N5O10S	C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(C(=O)O)N	YTLBKBMRQPXNBZ-YGPZHTELSA-N	No	-3.1	473.085	0
54735100	CHEMBL261106			C22H27FN4O4	CC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=C(C=C(C=C2)F)C(=O)N3CCCC3	WAAXIFKLWWKGDC-UHFFFAOYSA-N	No	2.3	430.202	0
54735091	CHEMBL408075			C19H22N4O3	CC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=CC=CC3=C2NC=C3	AJGWMYJQISFUBH-UHFFFAOYSA-N	No	2.4	354.169	0
54506944	SCHEMBL18009919			C24H18N2O7	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C(=C(C=C5)N)N)C(=O)O3	YGJVYOVACXXQMB-UHFFFAOYSA-N	No	2.8	446.111	0
54678494	3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one		HMDB0033129	C8H8O4	CC1=CC(=C(C(=O)O1)C(=O)C)O	PKLPQOJFHFGVBS-UHFFFAOYSA-N	No	1	168.042	0
54531036	SCHEMBL4945098			C18H21FN2O2	CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)(O)F	YWOCHLJJNKIOQV-UHFFFAOYSA-N	No	3.9	316.159	0
54520832	SCHEMBL2460868			C27H48O5	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)OO)OO)C	YPRHNHJVGXHPES-MHZASZHRSA-N	No	7.1	452.35	0
54528309	guanidino ethyldisulphide			C3H9N3S2	CCSSN=C(N)N	YURUVGCJIJASMS-UHFFFAOYSA-N	No	0.1	151.024	0
54552968	SCHEMBL836728			C15H13I2NO4	C1=CC(=CC=C1CC(C(=O)O)N(I)I)OC2=CC=C(C=C2)O	ZLESINSMJVPWNE-AWEZNQCLSA-N	No	1.5	524.893	0
54502012	NA			CH5O7P2+	C(=O)(P(=O)(O)O)[P+](O)(O)O	PKKGGPMJIMTELJ-UHFFFAOYSA-O	No	-3.3	190.951	1
54573912	CHEMBL2153742			C25H31N4O6P	CC(=O)NC1=CC=C(C=C1)OP(=O)(C2CCCN2C(=O)C3CCCN3)OC4=CC=C(C=C4)NC(=O)C	ZZFRSAFCNPHDAO-UXMRNZNESA-N	No	1.7	514.198	0
54536188	NA			C18H32O16	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C(CO)O)C(=O)C(CO)O)O)O)O)O)O)O)O	YZXZTLGIWZMFDA-OWCHWMLWSA-N	No	-7	504.169	0
54681533	(S)-Phenprocoumon			C18H16O3	CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	DQDAYGNAKTZFIW-ZDUSSCGKSA-N	No	3.6	280.11	0
54735090	CHEMBL411299			C19H23FN4O4	CC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=C(C=C(C=C2)F)C(=O)NC	SZKQALNYSPFARI-UHFFFAOYSA-N	No	1.6	390.17	0
54518514	NA			C9H11NO6	C1=C(N(C(=C1)O)OC(=O)CCCC(=O)O)O	YOCDWHAYTAEPFF-UHFFFAOYSA-N	No	0.6	229.059	0
54515535	NA			C20H25ClN2O5	CCOC(=O)C1=C(N=C(C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN	YMDXSGBNCBQYGC-ZYMOGRSISA-N	No	1.4	408.145	0
54720409	CHEMBL404316			C21H19FN4O3	CN1CC(N2C(=C(C(=N2)C(=O)NCC3=CC=C(C=C3)F)O)C1=O)C4=CC=CC=C4	MFORHLGRNCUKNK-UHFFFAOYSA-N	No	2.8	394.144	0
54572603	SCHEMBL1479626			C13H18N2O5S	CCCCNC(=O)N(C(=O)O)S(=O)(=O)C1=CC=C(C=C1)C	ZYJJMXFWKVTRSJ-UHFFFAOYSA-N	No	3.3	314.094	0
54544249	SCHEMBL7293625			C13H17N3O4	C1=CC=C(C=C1)C(=O)NCCN(CC(=O)O)C(=O)CN	ZFKYTKHTQKZDIS-UHFFFAOYSA-N	No	-2.9	279.122	0
54541577	NA			C16H18N2O6	C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=CC=C3O)O	ZDOQLMKKQJBGHG-UHFFFAOYSA-N	No	1.5	334.116	0
54500676	NA			C12H12O8	CC(=O)CC(=O)OC(=O)C=CC(=O)OC(=O)CC(=O)C	YCEPCOIZYRGRCF-UHFFFAOYSA-N	No	-0.5	284.053	0
54735565	CHEMBL559660			C18H17ClN2O2	CCC1=CC(=CC2=C1C(=C(C(=O)N2)C3=CC(=CC=C3)NC)O)Cl	ODXMHHPLZFLZEV-UHFFFAOYSA-N	No	3.7	328.098	0
54735572	CHEMBL561113			C23H19ClN2O2	CNC1=CC=C(C=C1)CC2=CC=CC(=C2)C3=C(C4=C(C=C(C=C4)Cl)NC3=O)O	SCAODQPEVBOXQD-UHFFFAOYSA-N	No	4.9	390.114	0
54732806	SCHEMBL170902			C10H13N5O4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	OIRDTQYFTABQOQ-DGPXGRDGSA-N	No	-1.1	267.097	0
54541168	SCHEMBL3495956			C16H19NO5	CN1C2CCC1C(C(C2C(=O)C3=CC(=CC=C3)O)O)C(=O)O	ZDHHDUIEAKHXML-BKELEFPXSA-N	No	-1.2	305.126	0
54526437	NA			C16H19N5O10S	C1=CC(=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])N(CC(=O)O)C(=O)C(CS)NC(=O)CCC(C(=O)O)N	YTLBKBMRQPXNBZ-UHFFFAOYSA-N	No	-3.1	473.085	0
54670056	CHEMBL3086040			C29H30BrClFN3O2	C1CC(C(CC1N2CCOCC2)C3=CC=C(C=C3)Br)C(=O)NC(C4=CC=C(C=C4)Cl)C5=CC(=NC=C5)F	ABJSOROVZZKJGI-OCYUSGCXSA-N	No	5.7	585.119	0
54735098	CHEMBL260913			C20H22F4N4O4	CC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=C(C=C(C=C2)F)C(=O)NCC(F)(F)F	ROWZYDNMRQHGQR-UHFFFAOYSA-N	No	2.7	458.158	0
54516483	SCHEMBL2980239			C12H14O3	COC1=C(C=CC(=C1)CC=C)CC(=O)O	YMTVUDUYCVDBGM-UHFFFAOYSA-N	No	2.4	206.094	0
54565664	SCHEMBL17938835			C21H20O11	C1C(OC2=CC(=CC(=C2C1=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)C4=CC=C(C=C4)O	ZTQGTBHHQGGBSV-SHXVRUDWSA-N	No	0.3	448.101	0
54687250	N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE			C27H29NO5S	C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5)O	GDRNWAKVNIROCG-DEOSSOPVSA-N	No	5.3	479.177	0
54555802	1-(2-nitroimidazolyl)-2-hydroxy-3-fluoropropane			C6H8FN3O3	C1=C(NC(=N1)[N+](=O)[O-])CC(CF)O	ZNBWUUQGDYTFCA-UHFFFAOYSA-N	No	0.2	189.055	0
54731846	SCHEMBL443429			C6H8N2O3	CCCC(=[N+]=[N-])C(=O)C(=O)O	RZFRTNZZCHKHRI-UHFFFAOYSA-N	No	0.7	156.053	0
54551097	NA			C25H40O8	CC12CCC(CC1CCC3C2CCC4(C3CCC4OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O	ZJYZOWMDMWQJIV-QLAIDXIYSA-N	No	2.8	468.272	0
54681546	2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-hydroxy-3-oxo-1-phenylbutyl)-			C19H16O5	CC(=O)CC(C1=CC=CC=C1)(C2=C(C3=CC=CC=C3OC2=O)O)O	VWPOOGUJHILMTJ-UHFFFAOYSA-N	No	2.1	324.1	0
54511380	NA			C21H26O3	CC1=C(C(=C(C(=C1C)O)C=CCCC#CCCCC#CCO)C)O	YJJCOKZDOWPHHH-UHFFFAOYSA-N	No	4.6	326.188	0
54764925	CHEMBL1928607			C23H21NO2S	CC1=CC=C(C=C1)S(=O)(=O)N2C3C(CCC4=CC=CC=C34)C5=CC=CC=C52	ZOCCXXNRPPVLIF-FYYLOGMGSA-N	No	4.7	375.129	0
54733959	CHEMBL257646			C16H17FN4O3	CC1CN(C(=O)C2=C(C(=NN12)C(=O)NCC3=CC=C(C=C3)F)O)C	YBSJUADRBZFKJP-UHFFFAOYSA-N	No	1.5	332.128	0
54764531	4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[2-(2-pyridyl)ethylcarbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid			C44H58N2O3	CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)C(=O)NCCC7=CC=CC=N7	RPDZDJZWIVSHDA-RPAAZHKCSA-N	No	10.6	662.445	0
54732494	CHEMBL271670			C23H22FN5O4	CNC(=O)C1=CC(=CC=C1)C2CN(C(=O)C3=C(C(=NN23)C(=O)NCC4=CC=C(C=C4)F)O)C	SIUHIWZORRZJFX-UHFFFAOYSA-N	No	2.1	451.166	0
54559269	SCHEMBL19268172			C19H25NO5	COC(=O)C1C2CCC(N2CCCO)CC1OC(=O)C3=CC=CC=C3	ZPJWHIYPUOWRBI-UHFFFAOYSA-N	No	2	347.173	0
54546502	SCHEMBL7593			C30H39FO8	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)OC(=O)C)C)C)OC(=O)CC	ZGWVCQDBLHNASM-PRTCDYNMSA-N	No	4.2	546.263	0
54531321	NA			C8H6INO5	C1=CC=C(C=C1)C(C(=O)O[N+](=O)[O-])(O)I	YWTLWOZMCYDIEU-UHFFFAOYSA-N	No	1.9	322.929	0
54722180	AC1L1GBN			C13H10O5	C1=CC(=C(C=C1C=CC2=CC(=CC(=O)O2)O)O)O	SGJNQVTUYXCBKH-UHFFFAOYSA-N	No	1.7	246.053	0
54562368	SCHEMBL9510641			C21H29NO4	CC12CCC(=NOCC(=O)O)C=C1CCC3C2CCC4(C3CCC4=O)C	ZRLLQUQECJWWJW-RNEDXHKXSA-N	No	2.9	359.21	0
54552799	SCHEMBL1551972			C15H23N5O4	C1=CC(=CC=C1CC(C(=O)O)N)OC(=O)C(CCCN=C(N)N)N	ZLCCKIITIIJSLE-RYUDHWBXSA-N	No	-3.4	337.175	0
54676069	4-Dedimethylamino sancycline			C19H17NO7	C1C2CC3=C(C(=CC=C3)O)C(=C2C(=O)C4(C1CC(=O)C(=C4O)C(=O)N)O)O	NBRQRXRBIHVLGI-LANRQRAVSA-N	No	1	371.101	0
54735097	CHEMBL260082			C21H27FN4O4	CC(C)NC(=O)C1=C(C=CC(=C1)F)CNC(=O)C2=C(C(=O)N(C(=N2)C(C)(C)C)C)O	YXIMJFMQWKJZCT-UHFFFAOYSA-N	No	2.4	418.202	0
54526564	NA			C31H50O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)C(CC=O)C=O)C)C	QPWVHYLEBQKRDN-PQQMFCARSA-N	No	8.7	454.381	0
54531489	NA			C9H12BNO4	B(O)(O)OC(=O)C(CC1=CC=CC=C1)N	YWWMPQMBCKKMKY-QMMMGPOBSA-N	No	NA	209.086	0
54733957	CHEMBL402212			C21H19FN4O3	CN1C(CN2C(=C(C(=N2)C(=O)NCC3=CC=C(C=C3)F)O)C1=O)C4=CC=CC=C4	GDHCPGZNOLGIOD-UHFFFAOYSA-N	No	2.7	394.144	0
54534404	SCHEMBL7752988			C17H14O10S	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)OS(=O)(=O)O	YYTLKMNPCOLZSS-UHFFFAOYSA-N	No	1.5	410.031	0
54571656	NA			C3H7NOS	CC(N=O)SC	ZXSFKTYTKYOPDU-UHFFFAOYSA-N	No	0.7	105.025	0
54536085	NA			C30H48O10	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C	YZWLAOJIDABTSJ-UNJUFMBTSA-N	No	3.6	568.325	0
54548891	2-Propenamide, 3-(3,4-dihydroxyphenyl)-			C9H9NO3	C1=CC(=C(C=C1C=CC(=O)N)O)O	ZINBYEVHNDIYBV-UHFFFAOYSA-N	No	0.5	179.058	0
54507382	SCHEMBL361160			C5H10N2O3S	C(C(C(=O)OC(=O)CN)N)S	YGRFOFZMYVOALO-VKHMYHEASA-N	No	-1.6	178.041	0
54547342	SCHEMBL150603			C10H14N4O2	CC(C)CC1=NC2=C(N1)C(=O)NC(=O)N2C	ZHLCHIQFMOCSSC-UHFFFAOYSA-N	No	0.9	222.112	0
54560793	NA			C14H19N3O5S	C1C2C(C(S1)CCCCC(=O)C3=C(N(C(=C3)O)O)O)NC(=O)N2	ZQJWBSZQKCQGJJ-PEXQALLHSA-N	No	1.5	341.105	0
54733956	CHEMBL256680			C18H17FN6O3S	CN1CC(N2C(=C(C(=N2)C(=O)NCC3=CC=C(C=C3)F)O)C1=O)C4=CSC(=N4)N	CKWGBEGAGVGWMC-UHFFFAOYSA-N	No	1.6	416.107	0
54545809	SCHEMBL465997			C28H44O3	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	ZGLHBRQAEXKACO-LZKUCCKNSA-N	No	4.9	428.329	0
54688498	AC1O51YT			C21H32O6	CCC(C(=CC(=C)CC(C)C=C(CC1(C(=C(C(=O)O1)C)O)CO)OC)C)O	VBHZXKKNDUVCKA-ACTINAFASA-N	No	3.7	380.22	0
54585570	GTPL5750			C23H30N4O4	CC1=C(N=CN=C1OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)OC4=C(N=CC=C4)C	YKEGUYTXACKXKS-IRXDYDNUSA-N	No	4.1	426.227	0
54683745	(S)-Acenocoumarol			C19H15NO6	CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O	VABCILAOYCMVPS-HNNXBMFYSA-N	No	2.5	353.09	0
54510161	SCHEMBL529939			C9H15N3O6	C1N=CN=CN1OC2C(C(C(C(O2)CO)O)O)O	YINQDXQRMMKPJN-LOFWALOHSA-N	No	-2.7	261.096	0
54708532	844499-71-4			C20H12N2O3S	C1=CC=C(C(=C1)C2=CC=C(C=C2)C3=CSC4=C3C(=C(C(=O)N4)C#N)O)O	CTESJDQKVOEUOY-UHFFFAOYSA-N	No	4.1	360.057	0
54542189	NA			C55H100O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	ZDZVWVCNWRMGLA-UHFFFAOYSA-N	No	21.6	856.752	0
54522567	NA			C10HF19O	C(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	FKFXPJZGLIFLGJ-UHFFFAOYSA-N	No	6.2	497.972	0
54545810	SCHEMBL9050396			C28H44O3	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	ZGLHBRQAEXKACO-MKIQJTFQSA-N	No	4.9	428.329	0
54698990	CHEMBL256240			C23H22FN5O4	CNC(=O)C1=C(C=CC(=C1)F)CNC(=O)C2=NN3C(CN(C(=O)C3=C2O)C)C4=CC=CC=C4	DMOIEJKJQWQDCI-QGZVFWFLSA-N	No	2.1	451.166	0
54692948	Minocycline & Pyrimethamine			C35H40ClN7O7	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C	MIBMZQQJGPKURS-VQAITOIOSA-N	Yes	NA	705.268	0
54565433	NA			C22H25NO2	CC(C)(C)C#CC=CCN(CC1=CC=CC2=CC=CC=C21)CC(=O)O	ZTMIKPNGXUHMNH-UHFFFAOYSA-N	No	2.9	335.189	0
54735099	CHEMBL410444			C20H25FN4O4	CC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=C(C=C(C=C2)F)C(=O)N(C)C	JKZBYGUMJOELTM-UHFFFAOYSA-N	No	1.8	404.186	0
54735092	CHEMBL259125			C19H25N3O4	CCOC1=CC=CC=C1CNC(=O)C2=C(C(=O)N(C(=N2)C(C)(C)C)C)O	DMTQWFCGBWIWPC-UHFFFAOYSA-N	No	2.6	359.185	0
54574931	NA			C30H54O12	CCCCCCCCC=CCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O	ZZXIXQRNGZFIQT-UTGHZIEOSA-N	No	3.8	606.362	0
54697480	AC1NX3UM			C15H15F3N2O2	CCCCC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O	OWXFXZRJUZEKBM-SEYXRHQNSA-N	No	4.6	312.109	0
54536657	NA			C40H50O5	CC12CCC3C(C1CCC2(C#C)OC(=O)CC4(CCC5C4(CCC6C5CCC7=C6C=CC(=C7)O)C)O)CCC8=CC(=O)CCC38	ZAGJWQMISZXWSI-YPEKNNSUSA-N	No	7.2	610.366	0
54564371	SCHEMBL377784			C3H9N5O2	C(C(=O)O)NNC=NNN	ZSTYYFFNSBKYLC-UHFFFAOYSA-N	No	-2.4	147.076	0
54531992	N-(3,5-Dichlorophenyl)-2,3,4-trihydroxy-2-methylbutanamide			C11H13Cl2NO4	CC(C(CO)O)(C(=O)NC1=CC(=CC(=C1)Cl)Cl)O	YXEOLUIUNCTSMZ-UHFFFAOYSA-N	No	1.2	293.022	0
54538467	H-GLY-PRO-alphaNA			C17H19N3O2	C1CC(N(C1)C(=O)CN)C(=O)NC2=CC=CC3=CC=CC=C32	ZBLAUFZIDYQKPF-HNNXBMFYSA-N	No	1.5	297.148	0
54569657	NA			C6H9NO3	CCN1C(=CC(=C1O)O)O	ZWIIRIRRQQYJSS-UHFFFAOYSA-N	No	0.6	143.058	0
54764924	CHEMBL1928602			C26H19NO5S	CC1=CC=C(C=C1)S(=O)(=O)N2C3C(COC4=C3C(=O)C5=CC=CC=C5C4=O)C6=CC=CC=C62	NYYWIMCKZBTYCE-OFNKIYASSA-N	No	3.8	457.098	0
54735089	CHEMBL260665			C20H22FN5O4	CC1=NOC(=N1)C2=C(C=CC(=C2)F)CNC(=O)C3=C(C(=O)N(C(=N3)C(C)(C)C)C)O	ZKMZYPLUBVXFMS-UHFFFAOYSA-N	No	2.6	415.166	0
54509557	NA			C6H8O5	CC1C(=O)C(=O)C(CO1)OO	YIDORAWAPLMPQO-UHFFFAOYSA-N	No	-0.4	160.037	0
54735096	CHEMBL430049			C21H27FN4O4	CCCNC(=O)C1=C(C=CC(=C1)F)CNC(=O)C2=C(C(=O)N(C(=N2)C(C)(C)C)C)O	OLNDXWULUWYWNG-UHFFFAOYSA-N	No	2.5	418.202	0
54535008	NA			C23H43N5O14	CC(C(C1C(C(C(C(O1)CO)O)O)N)NC(C)(C(=O)O)NC(CCC(=O)O)C(=O)N)OC2C(C(OC(C2O)CO)O)N	YZECIAIPSRVANX-GAXBFHFMSA-N	No	-10.4	613.281	0
54692923	AC1NUIGB			C61H96N4O20	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C	MQQFTQLWAQNJNF-KNSYDDLOSA-N	Yes	NA	1204.662	0
54720507	CHEMBL402018			C23H22FN5O4	CNC(=O)C1=C(C=CC(=C1)F)CNC(=O)C2=NN3C(CN(C(=O)C3=C2O)C)C4=CC=CC=C4	DMOIEJKJQWQDCI-KRWDZBQOSA-N	No	2.1	451.166	0
54555901	SCHEMBL14956444			C8H8N2O4	CC(=O)N(C1=CC=C(C=C1)O)[N+](=O)[O-]	ZNDSKWMSXNEYPB-UHFFFAOYSA-N	No	1.1	196.048	0
54531541	NA			C7H14O6	CC(C(C(CO)O)O)(C(=O)CO)O	YWXMXBIBRRKEBV-QPPQHZFASA-N	No	-3.1	194.079	0
54706732	CHEMBL403840			C18H21FN4O3	CC(C)C1CN(C(=O)C2=C(C(=NN12)C(=O)NCC3=CC=C(C=C3)F)O)C	NYPFXGBWSMLIIO-UHFFFAOYSA-N	No	2.5	360.16	0
54556623	Zabofloxacin			C19H20FN5O4	CON=C1CN(CC12CNC2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5CC5)C(=O)O)F	ZNPOCLHDJCAZAH-UHFFFAOYSA-N	No	-0.6	401.15	0
54542671	NA			C54H92O4	CCCCCCCCCCCCCCC(CCCCCCCCC=CCCCCCCCC(=O)O)C(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C	ZEIOCJMWUKBKGE-UHFFFAOYSA-N	No	20.5	804.7	0
54535128	NA			C27H36O12	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O	YZFZSNXYXOZODK-OVGRTMRFSA-N	No	-0.4	552.221	0
54531294	SCHEMBL1793306			C12H14N4O8	CC(C(C(C(C(=O)NC1=CC=C(C2=NON=C12)[N+](=O)[O-])O)O)O)O	YWSXAQIHCNHRQV-FIEZQIHNSA-N	No	-1.4	342.081	0
54685366	CHEMBL272279			C16H17FN4O3	CC1CN2C(=C(C(=N2)C(=O)NCC3=CC=C(C=C3)F)O)C(=O)N1C	PZEVVUQWUFDLMW-UHFFFAOYSA-N	No	1.6	332.128	0
54710695	CHEMBL404292			C21H19FN4O3	CNC(=O)C1=NN2C(CN(C(=O)C2=C1O)CC3=CC=C(C=C3)F)C4=CC=CC=C4	VWLSMIZBQYLVLE-UHFFFAOYSA-N	No	2.8	394.144	0
54526224	SCHEMBL16195967			C18H20N2O4	C1=CC=C(C=C1)CC(C(=O)OC2=CC=CC(=C2)CC(C(=O)O)N)N	YTGUYWFZSILMMS-HOTGVXAUSA-N	No	-0.6	328.142	0
54573768	Phenylalaninanhydrid			C18H20N2O3	C1=CC=C(C=C1)CC(C(=O)OC(=O)C(CC2=CC=CC=C2)N)N	ZZDHJZADYBVFCP-HOTGVXAUSA-N	No	2.1	312.147	0
54778963	AKOS005272436			C18H19FN2O	CCCCN1C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)F	MHFBPDGZDZJGJB-UHFFFAOYSA-N	No	4.1	298.148	0
54735101	CHEMBL401801			C23H30FN5O4	CC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=C(C=C(C=C2)F)C(=O)N3CCN(CC3)C	CTRQACJVRNOHLW-UHFFFAOYSA-N	No	1.6	459.228	0
54678885	CHEMBL404667			C20H18FN5O3	CN1CC(N2C(=C(C(=N2)C(=O)NCC3=CC=C(C=C3)F)O)C1=O)C4=CN=CC=C4	VFGGOTZEVDAKCA-UHFFFAOYSA-N	No	1.8	395.139	0
54551810	SCHEMBL3135385			C16H18N4O6	CC(C(=O)N1C(=O)CCC(=O)C1(C)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N	ZKKQDVHWHVXSHH-XXFAHNHDSA-N	No	-0.4	362.123	0
54733960	CHEMBL404306			C15H15FN4O3	CN1CCN2C(=C(C(=N2)C(=O)NCC3=CC=C(C=C3)F)O)C1=O	ZFYYHEDWQGGTST-UHFFFAOYSA-N	No	1.1	318.113	0
54587590	GTPL5755			C22H24ClN5O3S	CC1=C(N=CN=C1OC2CC3CCC(C2)N3S(=O)(=O)C4CC4)NC5=C(C=C(C=C5)C#N)Cl	JONDVPWMQDOELC-HOTGVXAUSA-N	No	4.1	473.129	0
54543641	SCHEMBL373931			C10H20O3	CCCCCC(CCO)CC(=O)O	ZFAAZOTWOHLWEW-UHFFFAOYSA-N	No	2.4	188.141	0
54526301	1H-Imidazole-1-acetic acid, 4-methyl-			C6H8N2O2	CC1=CN(C=N1)CC(=O)O	YTILHQRKXGEPPH-UHFFFAOYSA-N	No	0.1	140.059	0
54563337	NA			C23H38O4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(C(CO)O)O	ZSCHDSYZOUKNFL-UHFFFAOYSA-N	No	4.5	378.277	0
54778580	AKOS005272026			C19H22N2O2	CCCCN1C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)OC	DJGWOFKQFGGKGR-UHFFFAOYSA-N	No	4	310.168	0
54735094	CHEMBL258681			C18H21FN4O4	CC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=C(C=C(C=C2)F)C(=O)N	VCWQGATWLYZGOY-UHFFFAOYSA-N	No	1.2	376.155	0
54508464	NA			C5H11NO4	C(C(C(=O)C(CO)O)N)O	YHKGTFSEJPIKDQ-QWWZWVQMSA-N	No	-2.9	149.069	0
54558619	NA			C18H12O2S	C1=CC2=C3C(=C1)C4=C(C3=CC=C2)SC5=C4C(C(C=C5)O)O	ZOYRNJDBRBHILH-UHFFFAOYSA-N	No	3.1	292.056	0
54575035	salicylazosul-fanilic acid			C13H13N3O4S	C1=CC=C(C(=C1)CN=NC2=C(C=CC(=C2)N)S(=O)(=O)O)O	ZZZLVWUZZZXUSO-UHFFFAOYSA-N	No	1.3	307.063	0
54735088	CHEMBL258682			C18H22FN3O5S	CC(C)(C)C1=NC(=C(C(=O)N1C)O)C(=O)NCC2=C(C=C(C=C2)F)S(=O)(=O)C	HTCXQAIZGKXKOW-UHFFFAOYSA-N	No	1.6	411.126	0
54735095	CHEMBL408938			C20H25FN4O4	CCNC(=O)C1=C(C=CC(=C1)F)CNC(=O)C2=C(C(=O)N(C(=N2)C(C)(C)C)C)O	ZGBRZNCSZSALFU-UHFFFAOYSA-N	No	2	404.186	0
54764877	4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-dimethylaminoethylcarbamoyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid			C41H60N2O3	CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)C(=O)NCCN(C)C	UXZPRKAHCBPPDA-LYJCWSOSSA-N	No	7.4	628.46	0
54535626	SCHEMBL475624			C13H11FN2O3	CC1=CC=CC=C1N2C(=O)C(=CN(C2=O)C(=O)C)F	YZONFYDGFVRFEN-UHFFFAOYSA-N	No	1.4	262.075	0
54558640	NA			C10H15FN2O8	C(CN(CC(=O)O)C(C(=O)O)F)N(CC(=O)O)CC(=O)O	ZOZBWFIBCXYNFD-UHFFFAOYSA-N	No	-5.4	310.081	0
54550960	SCHEMBL423766			C6H14N4O3	C(CC(C(=O)OO)N)CN=C(N)N	ZJWMTUGJKCGPOH-BYPYZUCNSA-N	No	-2.1	190.107	0
54539923	NA			C14H16N2O6	C1=CC(=O)N(C1=O)CCCCCC(=O)ON2C(=CC=C2O)O	ZCKVTWURAACTPT-UHFFFAOYSA-N	No	1.1	308.101	0
54534690	SCHEMBL76793			C16H18S	CC1=CC(=C(C=C1)SC2=C(C=C(C=C2)C)C)C	YYYOTDFCTOLQNX-UHFFFAOYSA-N	No	5.4	242.113	0
54531745	NA			C18H30O3	CCCCCC(=O)CCCCCCCC=CC=CC(=O)O	YXAQBSOBVQWGEF-UHFFFAOYSA-N	No	5.2	294.219	0
54733958	CHEMBL255326			C15H15FN4O3	CNC(=O)C1=NN2CCN(C(=O)C2=C1O)CC3=CC=C(C=C3)F	ACWFVHXICOLDJC-UHFFFAOYSA-N	No	1.1	318.113	0
54525458	SCHEMBL4388652			C8H12N2O6S	C1C(C(C(C(O1)C2(C(=O)NC(=S)N2)O)O)O)O	YSUSXZNMHFDNLO-YIHZRONOSA-N	No	-3.3	264.042	0
54531510	NA			C30H35NO11S	CC1=C2C(=C(C(=C1C)OC3C(C(C(C(O3)C(=O)O)O)O)O)C)CCC(O2)(C)COC4=CC=C(C=C4)CC5=C(NC(=O)S5)O	YWWWZGZGYCGQRG-RPNQZYMLSA-N	No	3.5	617.193	0
54605677	Ducobee			C63H89CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2]	AGVAZMGAQJOSFJ-UHFFFAOYSA-M	Yes	NA	1355.575	0
54686893	Chlortetracycline hydrochloride			C22H24Cl2N2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.Cl	QYAPHLRPFNSDNH-JXAUGIMNSA-N	Yes	NA	514.091	0
54603957	.beta.,.beta.-Carotene			C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C	OENHQHLEOONYIE-QGWNBGMGSA-N	No	13.5	536.438	0
54608728	Bleo			C55H85N17O25S4	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)[O-]	WUIABRMSWOKTOF-NUAMMRKQSA-N	Yes	NA	1511.479	0
54751657	Dynacin			C23H28ClN3O7	[H+].CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C.[Cl-]	WTJXVDPDEQKTCV-VQAITOIOSA-N	Yes	NA	493.162	0
54694363	DOXYCYCLINE CALCIUM			C44H46CaN4O16	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)O)C(=O)N)N(C)C)O.[Ca+2]	ZOZMOOILJMQCHS-YQCFNCLSSA-L	Yes	NA	926.253	0
54592379	TETRODOTOXIN			C11H17N3O8	C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O	CFMYXEVWODSLAX-PVLZPDSLSA-N	No	-5.9	319.102	0
54680174	Aluminon			C22H23N3O9	C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)[O-])C(=O)[O-])C(=O)O)[O-].[NH4+].[NH4+].[NH4+]	AIPNSHNRCQOTRI-UHFFFAOYSA-N	Yes	NA	473.143	0
54729367	Doxycycline hyclate			C46H58Cl2N4O18	CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)[NH+](C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)[NH+](C)C)O.O.[Cl-].[Cl-]	UHHHTIKWXBRCLT-VDBOFHIQSA-N	Yes	NA	1024.312	0
54686898	Doxycycline hyclate			C24H31ClN2O9	CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl	QKRDPELKHQJNII-QFWOMMJSSA-N	Yes	NA	526.172	0
54611634	Celocurine			C14H30IN2O4+	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[I-]	JXQQSSHAJZYUMK-UHFFFAOYSA-M	Yes	NA	417.125	1
54686182	Oxytetracycline calcium			C22H22CaN2O9	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)O)C(=O)N)N(C)C)O)O.[Ca+2]	VNXGBFNHSOJJDT-IFLJXUKPSA-L	Yes	NA	498.095	0
54606124	Cobalt formate			CH2CoO2	C(=O)O.[Co]	SKNKUZQQLUNPGJ-UHFFFAOYSA-N	Yes	NA	104.939	0
54612642	MLS006011114			C32H32ClF2N3O2	C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5C6C(C6(F)F)C7=CC=CC=C47.Cl	VQJFFWJUYDGTQZ-MGUDINDMSA-N	Yes	NA	563.215	0
54691414	63524-04-9			C6H9NaO7	C(C(C1C(=C(C(=O)O1)[O-])O)O)O.O.[Na+]	NKESWEQTVZVSSF-DMWQRSMXSA-M	Yes	NA	216.025	0
54607813	Penicillin			C16H18N2NaO4S+	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.[Na+]	FCPVYOBCFFNJFS-UHFFFAOYSA-N	Yes	NA	357.088	1
54705095	Doxycycline hyclate			C24H33ClN2O10	CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl	DWBSXBGBGHKWOT-WBYAVNBMSA-N	Yes	NA	544.182	0
54714250	Calcium oxytetracycline			C44H46CaN4O18	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)O)C(=O)N)N(C)C)O)O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)O)C(=O)N)N(C)C)O)O.[Ca+2]	VANYVCHXDYVKSI-MXWBXKMOSA-L	Yes	NA	958.243	0
54697088	Aluminon			C22H23N3O9	C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)[O-])C(=O)[O-])C(=O)O)[O-].[NH4+].[NH4+].[NH4+]	AIPNSHNRCQOTRI-UHFFFAOYSA-N	Yes	NA	473.143	0
54676345	Biomycin			C22H23ClN2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	DHPRQBPJLMKORJ-RQWFMOQPSA-N	No	-1.3	478.114	0
54609628	Iodohippurate, sodium			C9H8INNaO3+	C1=CC=C(C(=C1)C(=O)NCC(=O)O)I.[Na+]	XYITYKDGJLHYPW-UHFFFAOYSA-N	Yes	NA	327.945	1
54699147	Abricycline			C22H24N2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	NWXMGUDVXFXRIG-NAOJVREFSA-N	No	-2	444.153	0
54608024	calyculin A			C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-RFIHQQHWSA-N	No	1.8	1008.544	0
54605501	Solumedrol			C26H34NaO8+	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O.[Na+]	FQISKWAFAHGMGT-SGJOWKDISA-N	Yes	NA	497.215	1
54603908	Lactobionic acid, calcium salt (2:1)			C12H22CaO12+2	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O.[Ca+2]	NPOCJVVCDUFRAS-UHFFFAOYSA-N	Yes	NA	398.074	2
54607525	NSC299195			C24H32N4O8	CC(=O)O.C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	MXBYMBHGTLEGPX-UHFFFAOYSA-N	Yes	NA	504.222	0
54604862	Methyllycaconitine			C37H50N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	XLTANAWLDBYGFU-CBZNYASWSA-N	No	1	682.347	0
54613184	Rosuvastatin calcium			C22H28CaFN3O6S+2	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Ca+2]	XDIJJHVJIZNZGO-DHMAKVBVSA-N	Yes	NA	521.131	2
54740846	Achromycin			C22H25ClN2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl	YCIHPQHVWDULOY-RVYLDSLPSA-N	Yes	NA	480.13	0
54601877	domoate		HMDB0033939	C15H21NO6	CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O	VZFRNCSOCOPNDB-VOGDQUTBSA-N	No	-1.3	311.137	0
54603599	Nsc 23766			C24H36ClN7	CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C2)N=C(C=C3N)C)C.Cl	URTRMMHOVZQXRF-UHFFFAOYSA-N	Yes	NA	457.272	0
54611841	Magnesium oxalate			C2H2MgO4+2	C(=O)(C(=O)O)O.[Mg+2]	UHNWOJJPXCYKCG-UHFFFAOYSA-N	Yes	NA	113.98	2
54730021	NOVOBIOCIN SODIUM			C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)[O-])CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]	WWPRGAYLRGSOSU-UHFFFAOYSA-M	Yes	NA	634.214	0
54600704	Bisbenzimide			C27H29ClN6O	CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C.Cl	OTMWRDPOAAYNCR-UHFFFAOYSA-N	Yes	NA	488.209	0
54687415	Hydrocyclin			C22H25ClN2O9	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl	SVDOODSCHVSYEK-UHFFFAOYSA-N	Yes	NA	496.125	0
54729846	Chlortetracycline hydrochloride			C22H24Cl2N2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.Cl	QYAPHLRPFNSDNH-UHFFFAOYSA-N	Yes	NA	514.091	0
54733712	Novobiocin sodium salt			C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)[O-])CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]	WWPRGAYLRGSOSU-DUZLMVPISA-M	Yes	NA	634.214	0
54608963	NSC656889			C17H13ClN2NaO4+	CC(C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=CC(=CC3=N2)Cl.[Na+]	OJENKXNXJPNEPU-UHFFFAOYSA-N	Yes	NA	367.046	1
54702575	23313-12-4			C6H9O9P	C(C(C1C(=C(C(=O)O1)OP(=O)(O)O)O)O)O	MIJPAVRNWPDMOR-UHFFFAOYSA-N	No	-2.9	255.998	0
54677440	AUREOMYCIN			C22H23ClN2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	DHPRQBPJLMKORJ-UHFFFAOYSA-N	No	-1.3	478.114	0
54695425	Vulcamycin			C31H36N2NaO11+	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]	WWPRGAYLRGSOSU-UHFFFAOYSA-N	Yes	NA	635.222	1
54675840	5-Aminosalicylate			C7H6NO3-	C1=CC(=C(C=C1N)C(=O)O)[O-]	KBOPZPXVLCULAV-UHFFFAOYSA-M	No	2	152.035	-1
54608707	Disodium phosphonoacetate			C2H5NaO5P+	C(C(=O)O)P(=O)(O)O.[Na+]	KNBQMQYQYHZXSX-UHFFFAOYSA-N	Yes	NA	162.977	1
54702495	Isoascorbic acid, sodium salt			C6H7NaO6	C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+]	RBWSWDPRDBEWCR-UHFFFAOYSA-N	Yes	NA	198.014	0
54692966	Sodium terramycin			C22H26N2Na2O11	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)O)C(=O)N)N(C)C)O)O.O.O.[Na+].[Na+]	WIEGFTCXYMUOEJ-ODQZHCRPSA-L	Yes	NA	540.133	0
54708398	aurintricarboxylate			C22H11O9-3	C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)[O-])C(=O)[O-])C(=O)O)[O-]	GIXWDMTZECRIJT-UHFFFAOYSA-K	No	5.7	419.04	-3
54603930	Coomassie Blue			C26H19N3NaO10S3+	C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)C=CC=C3S(=O)(=O)O.[Na+]	XOWYRPMCSXELDS-UHFFFAOYSA-N	Yes	NA	652.013	1
54610010	Cinarcaf			C25H24O12	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	IYXQRCXQQWUFQV-KYPMKJFLSA-N	No	1.5	516.127	0
54715349	CHLORTETRACYCLINE BISULFATE	D03477		C22H25ClN2O12S	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.OS(=O)(=O)O	BJHONFLUTSUFBF-MRFRVZCGSA-N	Yes	NA	576.082	0
54737570	Chlorotetracycline			C22H23ClN2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	DHPRQBPJLMKORJ-BLJISXJUSA-N	No	-1.3	478.114	0
54729869	Aluminon			C22H23N3O9	C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)[O-])C(=O)[O-])C(=O)O)[O-].[NH4+].[NH4+].[NH4+]	AIPNSHNRCQOTRI-UHFFFAOYSA-N	Yes	NA	473.143	0
54693543	Pursennid			C42H36CaO20	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8[O-])C(=O)O)C=C(C=C4[O-])C(=O)O.[Ca+2]	JQVYZJIFFAHQKX-ZAULLPPESA-L	Yes	NA	900.143	0
54726514	Cathomycin			C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)[O-])CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]	WWPRGAYLRGSOSU-RNROJPEYSA-M	Yes	NA	634.214	0
54583644	Norbuprenorphine			C25H35NO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O	YOYLLRBMGQRFTN-VPNSVMOZSA-N	No	3.8	413.257	0
54607028	phthalic acid, disodium salt			C8H2Br4NaO4+	C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O.[Na+]	DMGHUFJZNRDUIJ-UHFFFAOYSA-N	Yes	NA	504.654	1
54608508	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-VBSVFFBFSA-N	No	5.6	1029.602	0
54602257	Merocyanine 540			C26H33N3NaO6S2+	CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC.[Na+]	OSQUFVVXNRMSHL-LTHRDKTGSA-N	Yes	NA	570.171	1
54676889	AUREOMYCIN			C22H23ClN2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	DHPRQBPJLMKORJ-JQUJOMIUSA-N	No	-1.3	478.114	0
54684459	Chlortetracycline hydrochloride			C22H24Cl2N2O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O.Cl	QYAPHLRPFNSDNH-LYNLVHCPSA-N	Yes	NA	514.091	0
54610887	Cemandil			C19H18N6NaO6S2+	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)O.[Na+]	ICZOIXFFVKYXOM-UHFFFAOYSA-N	Yes	NA	513.063	1
54609098	Cholesterol, linoleate			C45H76O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	NAACPBBQTFFYQB-LTYHPLSISA-N	No	15.9	648.585	0
54604312	Maitansine			C34H46ClN3O10	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O	WKPWGQKGSOKKOO-WLNOZUDTSA-N	No	2	691.287	0
54611489	NSC707389			C41H63NO14S	CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O.CS(=O)(=O)O	QAMYWGZHLCQOOJ-YALCGNLISA-N	Yes	NA	825.397	0
54758559	4-(2-(1-(4-chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid			C22H25ClN2O2	C1CN(CC[NH+]1CCC2=CC=C(C=C2)C(=O)[O-])CC=CC3=CC=C(C=C3)Cl	YQIGCNRBMYEJID-OWOJBTEDSA-N	No	2.7	384.16	0
54694681	CV-3611			C24H44O6	CCCCCCCCCCCCCCCCCCOC1=C(C(OC1=O)C(CO)O)O	OIRQROBVKNWIIW-RBBKRZOGSA-N	No	7.5	428.314	0
54684140	2-O-Octadecylascorbic acid			C24H44O6	CCCCCCCCCCCCCCCCCCOC1=C(C(OC1=O)C(CO)O)O	OIRQROBVKNWIIW-AIBWNMTMSA-N	No	7.5	428.314	0
54600798	Ferene			C16H10N4NaO8S2+	C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(O3)S(=O)(=O)O)C4=CC=C(O4)S(=O)(=O)O.[Na+]	CGAHGMQKUPCZKN-UHFFFAOYSA-N	Yes	NA	472.984	1
54684286	3-DEAZAURIDINE			C10H13NO6	C1=CN(C(=O)C=C1O)C2C(C(C(O2)CO)O)O	CBOKZNLSFMZJJA-PEBGCTIMSA-N	No	-1.8	243.074	0
54605810	NSC64393			C43H75ClN2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C.Cl	GGVDEVZXDBHGIY-DYWDJTEKSA-N	Yes	NA	878.491	0
54710743	NOVOBIOCIN SODIUM			C31H36N2NaO11+	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]	WWPRGAYLRGSOSU-RNROJPEYSA-N	Yes	NA	635.222	1
54687767	Coumamycin			C55H59N5O20	CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	WTIJXIZOODAMJT-NJBWBNOOSA-N	No	4.6	1109.375	0
54598306	MGGH			C5H13ClN8	CC(=NN=C(N)N)C=NN=C(N)N.Cl	RRECQJYPJNWFNK-BCKSSGNJSA-N	Yes	NA	220.095	0
54607769	Spergualin			C17H38ClN7O4	C(CCN=C(N)N)CC(CC(=O)NC(C(=O)NCCCCNCCCN)O)O.Cl	NZWNREAPOKZEES-UHFFFAOYSA-N	Yes	NA	439.267	0
54707451	Coumamycin			C55H59N5O20	CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	WTIJXIZOODAMJT-WBACWINTSA-N	No	4.6	1109.375	0
54611608	Javlor			C49H60F2N4O14	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C.C(C(C(=O)O)O)(C(=O)O)O	TXONSEMUKVZUON-ZGJZDVFJSA-N	Yes	NA	966.407	0
54698174	Pyrvinium pamoate			C75H70N6O6	CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])[O-])C(=O)O	OOPDAHSJBRZRPH-UHFFFAOYSA-L	Yes	NA	1150.536	0
54683201	Copper disalicylate			C14H10CuO6	C1=CC=C(C(=C1)C(=O)O)[O-].C1=CC=C(C(=C1)C(=O)O)[O-].[Cu+2]	CMRVDFLZXRTMTH-UHFFFAOYSA-L	Yes	NA	336.977	0
54506304	trans-ACPD			C7H11NO4	C1CC(CC1C(=O)O)(C(=O)O)N	YFYNOWXBIBKGHB-HWZXHQHMSA-N	No	-3.2	173.069	0
54545496	SB-206606			C19H22ClNO4	CC(CC1=CC=C(C=C1)OCC(=O)O)NCC(C2=CC(=CC=C2)Cl)O	ZGGNJJJYUVRADP-YJJYDOSJSA-N	No	0.9	363.124	0
54758463	213764-92-2			C9H13Cl2IN2O	C1CNC1COC2=CC(=CN=C2)I.Cl.Cl	ZJVVFYWEBSHGBV-JZGIKJSDSA-N	Yes	NA	361.945	0
54764303	Garcinol			C38H50O6	CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C	DTTONLKLWRTCAB-FDDGTJKKSA-N	No	10.3	602.361	0
54680695	SODIUM ERYTHORBATE			C6H7NaO6	C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+]	RBWSWDPRDBEWCR-RKJRWTFHSA-N	Yes	NA	198.014	0
54689798	Copper bis-3,5-diisopropylsalicylate			C26H34CuO6	CC(C)C1=CC(=C(C(=C1)C(=O)O)[O-])C(C)C.CC(C)C1=CC(=C(C(=C1)C(=O)O)[O-])C(C)C.[Cu+2]	TVBRFTMKVUPWQT-UHFFFAOYSA-L	Yes	NA	505.165	0
54707974	3-O-Methylgallate			C8H7O5-	COC1=CC(=CC(=C1[O-])O)C(=O)O	KWCCUYSXAYTNKA-UHFFFAOYSA-M	No	1.4	183.029	-1
54748480	Harpagide			C15H24O10	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUWSHXDEJOOIND-OWYCLSEOSA-N	No	-3.3	364.137	0
54710611	84309-23-9			C6H7MgO9P	C(C(C1C(=C(C(=O)O1)OP(=O)([O-])[O-])O)O)O.[Mg+2]	ACFGRWJEQJVZTM-UHFFFAOYSA-L	Yes	NA	277.968	0
54611758	Potassium isocyanate			CHKNO+	C(#N)O.[K+]	GKKCIDNWFBPDBW-UHFFFAOYSA-N	Yes	NA	81.97	1
54682830	CHEBI:48709			C13H14O5	CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C	CBGDIJWINPWWJW-UHFFFAOYSA-N	No	1.7	250.084	0
54698169	Tetrim			C27H34N4O11	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O.[N+](=O)(O)[O-]	NHGAGSBJULBOFK-HDJCBORZSA-N	Yes	NA	590.222	0
54522838	Cholesteryl (pyren-1-yl)-hexanoate			C49H64O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5)C)C	YRAVQIYIXJZCDI-FCGYMZKUSA-N	No	15.6	684.491	0
54715165	UNII-61R4GJ48ER			C35H56KO10P	CC1=C2C(=C(C(=C1C)OP(=O)([O-])OC3=C(C(OC3=O)C(CO)O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C.[K+]	VIHIKSJKXIMMLV-FZTHFCCHSA-M	Yes	NA	706.325	0
54678496	Coumamycin			C55H59N5O20	CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	WTIJXIZOODAMJT-UHFFFAOYSA-N	No	4.6	1109.375	0
54737266	TENUAZONIC ACID			C10H15NO3	CCC(C)C1C(=C(C(=O)N1)C(=O)C)O	CEIZFXOZIQNICU-RUQIKYNFSA-N	No	1.2	197.105	0
54681540	6-Hydroxyphenprocoumon			C18H16O4	CCC(C1=CC=CC=C1)C2=C(C3=C(C=CC(=C3)O)OC2=O)O	BKRXPRMCBOAGQH-UHFFFAOYSA-N	No	3.3	296.105	0
54713150	Salicylic acid, copper salt			C7H5CuO3+	C1=CC=C(C(=C1)C(=O)O)[O-].[Cu+2]	VOKBVGRONSNSBA-UHFFFAOYSA-M	Yes	NA	199.953	1
54734246	Simocyclinone D8			C46H42ClNO18	CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C45C(C3O)(O4)C(CC6(C5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C	PLEGMCYXNQPJNV-VHSVXIAXSA-N	No	0.9	931.209	0
54600749	110417-88-4			C42H68N6O6S	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	OFDNQWIFNXBECV-MOFABKIVSA-N	No	5.8	784.492	0
54720865	Cch-mtpp			C15H13F3N2O2	CC1=C(C=CC(=C1)NC(=O)C(=C(C2CC2)O)C#N)C(F)(F)F	GDHFOVCRYCPOTK-ACCUITESSA-N	No	3.8	310.093	0
54724367	Rolitetracycline hydrochloride			C27H34ClN3O8	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O.Cl	NAUHPSRFNVHVLD-GGLKHSNMSA-N	Yes	NA	563.203	0
54691354	ROLITETRACYCLINE NITRATE	"C12933;D01486"		C54H74N8O25	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O.CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O.[N+](=O)(O)[O-].[N+](=O)(O)[O-].O.O.O	RWPPEDAJWOOTPC-DPLGGHQZSA-N	Yes	NA	1234.477	0
54607240	Ledacrine			C18H21ClN4O2	CN(C)CCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-].Cl	BKBNOPIWNDASON-UHFFFAOYSA-N	Yes	NA	360.135	0
54693038	Dactylocyclinone			C23H25ClN2O10	CC1(C2CC3(C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C(=C(C=C4O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)O	ZFQSAYKGPAHJBK-ACLGXIOGSA-N	No	-0.2	524.12	0
54613018	A6 Peptide			C39H62N10O15	CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N	NJSODKGEFNFGRI-UHFFFAOYSA-N	No	-7.6	910.44	0
54609158	Cyanine dye 863			C24H24ClN3	CCN1C(=CC2=CC(=NC(=[N+]2C)C3=CC=CC=C3)C)C=CC4=CC=CC=C41.[Cl-]	IGQBMVUAVTYSTO-UHFFFAOYSA-M	Yes	NA	389.166	0
54606951	Lanthanide nitrate			HLaNO3	[N+](=O)(O)[O-].[La]	XQBXQQNSKADUDV-UHFFFAOYSA-N	Yes	NA	201.902	0
54675865	1-Hydroxy-2-naphthoate			C11H7O3-	C1=CC=C2C(=C1)C=CC(=C2[O-])C(=O)O	SJJCQDRGABAVBB-UHFFFAOYSA-M	No	3.5	187.04	-1
54686350	2016-36-6	D00810		C12H19NO4	C[N+](C)(C)CCO.C1=CC=C(C(=C1)C(=O)O)[O-]	UDKCHVLMFQVBAA-UHFFFAOYSA-M	Yes	NA	241.131	0
54725318	L-Ascorbyl 6-Stearate	C20340		C24H42O7	CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O	LITUBCVUXPBCGA-WMZHIEFXSA-N	No	7.3	442.293	0
54676156	6640-22-8			C23H14Na2O6	C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])[O-])C(=O)O.[Na+].[Na+]	YGLLICRFEVEWOZ-UHFFFAOYSA-L	Yes	NA	432.059	0
54692978	110298-63-0			C23H25ClN2O9	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C(=C(C=C4O)OC)Cl)O)O)O)C(=O)N)N(C)C)O	LITNLJPOCNTUJW-QYPDEEGYSA-N	No	-1.3	508.125	0
54726806	Chromeazurol B			C23H14Cl2Na2O6	CC1=CC(=CC(=C1[O-])C(=O)[O-])C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=CC=C3Cl)Cl.[Na+].[Na+]	JROAZQFKSSYEBL-UHFFFAOYSA-L	Yes	NA	501.996	0
54697785	coumermycin a1			C55H59N5O20	CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	WTIJXIZOODAMJT-IYKSDEDASA-N	No	4.6	1109.375	0
54692909	Pnu-103017			C28H28N2O5S	C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C#N)O	VCYQENLVFRTJIC-UHFFFAOYSA-N	No	5.1	504.172	0
54531299	Boc-Ile-Glu-Gly-Arg-AMC			C34H50N8O10	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C)NC(=O)OC(C)(C)C	YWSYLEUAJLDOJG-SBZQNBARSA-N	No	0.6	730.365	0
54724544	Cu-Dips-H2O			C52H68Cu2O12	CC(C)C1=CC(=C(C(=C1)C(=O)O)[O-])C(C)C.CC(C)C1=CC(=C(C(=C1)C(=O)O)[O-])C(C)C.CC(C)C1=CC(=C(C(=C1)C(=O)O)[O-])C(C)C.CC(C)C1=CC(=C(C(=C1)C(=O)O)[O-])C(C)C.[Cu+2].[Cu+2]	KQXUXSUWXMRJJK-UHFFFAOYSA-J	Yes	NA	1010.33	0
54693470	Ascorbyl monostearate			C24H44O8	CCCCCCCCCCCCCCCCCC(=O)O.C(C(C1C(=C(C(=O)O1)O)O)O)O	CSTRPYAGFNTOEQ-MGMRMFRLSA-N	Yes	NA	460.304	0
54608053	511-89-7			C21H26O12	CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O	AOPMSFXOYJXDNJ-VWPBJFMISA-N	No	-1.2	470.142	0
54705184	62004-35-7			C11H8Br2N2O2	CC(=C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br)O	UVSVTDVJQAJIFG-SOFGYWHQSA-N	No	3.8	359.893	0
54714462	Lymecycline			C29H38N4O10	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCCC(C(=O)O)N)N(C)C)O	PZTCVADFMACKLU-UNKJSYSHSA-N	No	-4.4	602.259	0
54704412	4'-Hydroxyphenprocoumon			C18H16O4	CCC(C1=CC=C(C=C1)O)C2=C(C3=CC=CC=C3OC2=O)O	ZPNYHQZRGWFLST-UHFFFAOYSA-N	No	3.3	296.105	0
54603882	CINNAMYL ANTHRANILATE		HMDB0041319	C16H15NO2	C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N	GABQNAFEZZDSCM-TWGQIWQCSA-N	No	4	253.11	0
54601732	Alphazurine F G			C37H39N3O9S3	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O.N	QTMKCINNZVKHJT-UHFFFAOYSA-N	Yes	NA	765.185	0
54524928	102362-49-2			C25H42O5	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)(C)O)O)C	YSLVYCWXAPPBIQ-MOSOTAPBSA-N	No	3.8	422.303	0
54695504	3'-Hydroxywarfarin			C19H16O5	CC(=O)CC(C1=CC(=CC=C1)O)C2=C(C3=CC=CC=C3OC2=O)O	DDKYQGKCKYAWAT-HNNXBMFYSA-N	No	2.3	324.1	0
54692950	Dmg-dmdot			C25H30N4O8	CN(C)CC(=O)NC1=C(C2=C(CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C2O)O)O)C(=O)N)N(C)C)C=C1)O	BRQYIHCOFGHHNC-CLPWGHEBSA-N	No	0.4	514.206	0
54608115	Gallidermin			C98H141N25O23S4	CCC(C)C(C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CC2=CC=CC=C2)CC(C)C)C(=O)NC3C(SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)C(=O)NCC(=O)NC5CSCC6C(=O)NC=CSCC(C(=O)NC(C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC5=O)CC8=CC=CC=C8)CC(=O)N)C)N	AHMZTHYNOXWCBS-NOYMNTDDSA-N	No	-1.4	2164.955	0
54693039	110298-65-2			C24H27ClN2O9	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C(=C(C=C4O)OC)Cl)O)O)O)C(=O)NC)N(C)C)O	WQGJHOQATLCJIW-SBAZJYRFSA-N	No	-0.9	522.141	0
54580250	Morellic acid			C33H36O8	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6C4(O2)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)C	COVMVPHACFXMAX-OYNOKLRGSA-N	No	5.4	560.241	0
54611091	NSC356028			C12H22N6O2	CN1CCN(CC1)C(=O)N=NC(=O)N2CCN(CC2)C	KKAJOAPHSIINCB-YPKPFQOOSA-N	No	-0.2	282.18	0
54758702	Neoagarobiose			C12H20O10	C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)O)CO)O)O)O	JWMBOBQNPBCYER-AHBMTURSSA-N	No	-3.7	324.106	0
54704410	AGAW			C26H26N2O8	CC(=O)CC(C1=CC=C(C=C1)N(C(CCC(=O)N)C(=O)O)C(=O)C)C2=C(C3=CC=CC=C3OC2=O)O	DLMXFZFNHPGUPW-ANYOKISRSA-N	No	0.9	494.169	0
54734969	SCHEMBL5540495			C24H19F2N3O4	C1=CC(=CC=C1CC2=CC3=C(C(=C(C(=O)N3C4=CC=C(C=C4)F)C(=O)NCCO)O)N=C2)F	GDHRIRCWNPUDJV-UHFFFAOYSA-N	No	3.4	451.134	0
54750414	5'-Carboxy Meloxicam		HMDB0060779	C14H11N3O6S2	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=NC=C(S3)C(=O)O	MTQQFYLGAZXHTB-UHFFFAOYSA-N	No	1.5	381.009	0
54600009	Camptothecin sodium			C20H18N2NaO5+	CCC(C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)CO)(C(=O)O)O.[Na+]	HPSUBMDJBRNXKK-VEIFNGETSA-N	Yes	NA	389.111	1
54697777	SPA-S-843			C79H119N5O31	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)NCCN(C)C)OC4C(C(C(C(O4)C)O)NC(=O)CN(C)C)O.C(C(C1C(=C(C(=O)O1)O)O)O)O.C(C(C1C(=C(C(=O)O1)O)O)O)O	VUJFLULIGNDMNL-UFMDXSPLSA-N	Yes	NA	1633.789	0
54692247	64180-11-6			C21H19NO5	CC(=O)CC(C1=CC=C(C=C1)NC(=O)C)C2=C(C3=CC=CC=C3OC2=O)O	BMFKPTHQJOGFQT-UHFFFAOYSA-N	No	1.9	365.126	0
54712667	Vernitest			C25H25ClN2	CCN1C(=CC=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[Cl-]	FVMNARAKYNRZID-UHFFFAOYSA-M	Yes	NA	388.171	0
54598912	TNBT			C40H28ClN12O10+	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)[N+](=O)[O-])OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=C(C=C8)[N+](=O)[O-].[Cl-]	VHGSPFITCDCEAV-UHFFFAOYSA-M	Yes	NA	871.174	1
54736483	CHEMBL1235969			C46H42ClNO18	CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C45C(C3O)(O4)C(CC6(C5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C	PLEGMCYXNQPJNV-JIEXBSPMSA-N	No	0.9	931.209	0
54608349	80041-11-8			C35H46ClN3O11	CCCCCCCC(=O)NN=C(CO)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)N)O.Cl	ZPNMAXFXSDEENN-LJFHCZEUSA-N	Yes	NA	719.282	0
54692987	Aureomix			C50H55ClN8O14S2	CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O	ZNAIHAPCDVUWRX-DUCUPYJCSA-N	Yes	NA	1090.297	0
54720861	Oahapsn			C20H32AsNO6	CC(=O)NC1=C[C+]=CC=C1O.CC(C)(C(C)(C)[O-])[O-].CC(C)(C(C)(C)[O-])[O-].[As+3]	CIZMMAWRFZOZAS-UHFFFAOYSA-O	Yes	NA	457.145	0
54601129	NSC23925			C22H25ClN2O2	COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(C4CCCCN4)O.Cl	XDCQPCFYXQGEGY-UHFFFAOYSA-N	Yes	NA	384.16	0
54697260	OAASN			C18H30AsNO4	CC(C)(C(C)(C)[O-])[O-].CC(C)(C(C)(C)[O-])[O-].C1=CC(=CC=[C+]1)N.[As+3]	JVAVQMBSQMCQOG-UHFFFAOYSA-N	Yes	NA	399.139	0
54599440	Aphidicolin glycinate			C22H38ClNO5	CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(COC(=O)CN)O)(C)CO)O.Cl	SGPJMFVJKNVPLI-OUHXKYAQSA-N	Yes	NA	431.244	0
54694373	W-109710			C23H14Cl2Na2O6	CC1=CC(=CC(=C1[O-])C(=O)[O-])C(=C2C=C(C(=O)C(=C2)C(=O)O)C)C3=C(C=CC=C3Cl)Cl.[Na+].[Na+]	JROAZQFKSSYEBL-YWABOPJLSA-L	Yes	NA	501.996	0
54678599	TENUAZONIC ACID		HMDB0036074	C10H15NO3	CCC(C)C1C(=C(C(=O)N1)C(=O)C)O	CEIZFXOZIQNICU-UHFFFAOYSA-N	No	1.2	197.105	0
54695528	Tetraolean			C57H85N3O20	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C.CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O	JGIIMCGDIOUJEO-LSTWXXSASA-N	Yes	NA	1131.573	0
54608647	Neoline			C24H39NO6	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC	XRARAKHBJHWUHW-UOTHLXQUSA-N	No	-0.1	437.278	0
54688698	Tetronasin			C35H54O8	CC1CCCC(C1C(C)C(=C2C(=O)COC2=O)O)C=C(CO)C3C(CCC(O3)C=CC(C)C4C(CC(O4)C(C)OC)C)C	XZJAKURZQBNKKX-ROSSAGPCSA-N	No	6.8	602.382	0
54610727	C.I. Reactive Yellow 4			C20H14Cl2N6NaO6S2+	CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)Cl)Cl)N=NC3=CC(=C4C=CC=C(C4=C3)S(=O)(=O)O)S(=O)(=O)O.[Na+]	NOYYDKCVCIFDCF-UHFFFAOYSA-N	Yes	NA	590.969	1
54683011	TENUAZONIC ACID			C10H15NO3	CCC(C)C1C(=C(C(=O)N1)C(=O)C)O	CEIZFXOZIQNICU-XNCJUZBTSA-N	No	1.2	197.105	0
54696024	Reutericyclin			C20H31NO4	CCCCCCCC=CC(=O)N1C(C(=C(C1=O)C(=O)C)O)CC(C)C	GNGSBVNLHSNSDF-VAWYXSNFSA-N	No	5.1	349.225	0
54607120	Musettamycin			C36H45NO14	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)N(C)C)O	PXKJRTZJMGPOGS-JNBMMWEOSA-N	No	3.1	715.284	0
54759117	1-Benzylguanidinium acetate			C10H15N3O2	CC(=O)[O-].C1=CC=C(C=C1)C[NH2+]C(=N)N	VRRLMHJRNFXPRI-UHFFFAOYSA-N	Yes	NA	209.116	0
54704422	1-ethyl-7-(1-hydroxy-1,2-dihydropyridin-4-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate			C17H15N2O4-	CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CCN(C=C3)[O-])C(=O)O	RYQPNBWTLSEXPZ-UHFFFAOYSA-N	No	0	311.103	-1
54703151	15516-60-6			C7H4NO4-	C1=CC(=C(C=C1N=O)C(=O)O)[O-]	UNQLIDLZZNHURS-UHFFFAOYSA-M	No	1.8	166.014	-1
55299620	2-ethyl-4-hydroxypentanoic acid			C7H14O3	CCC(CC(C)O)C(=O)O	SSWKWGMTDDEOIZ-UHFFFAOYSA-N	No	0.8	146.094	0
55292411	AKOS006366978			C10H15NO2	CC(C(C1=CC(=CC=C1)OC)N)O	ATTZVVCPJSZCJA-XVKPBYJWSA-N	No	0.5	181.11	0
55284016	4-nitro-2,4-diazabutamide			C2H6N4O3	C(NC(=O)N)N[N+](=O)[O-]	FWQYOEXCKUDLJV-UHFFFAOYSA-N	No	-0.7	134.044	0
55251260	lithium 2,5-dihydroxybenzoate			C7H5LiO4	[Li+].C1=CC(=C(C=C1O)C(=O)[O-])O	JWJQXDRUZXWVQB-UHFFFAOYSA-M	Yes	NA	160.035	0
56354950	SCHEMBL17327556			C22H15FN2O2	C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)F	QCEQMLALVXCRNE-UHFFFAOYSA-N	No	4.7	358.112	0
56613767	2-Gonen			C17H26	C1CC2CCC3C(C2C1)CCC4C3CC=CC4	OCVHUUXFASRJEO-CTBOZYAPSA-N	No	6	230.203	0
56984336	NA			C33H48O6	CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C	YACHGFWEQXFSBS-PNKVMDAHSA-N	No	7.9	540.345	0
56988648	NIW			C21H26N2O7	CC1=NC(=C(C(C1C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC)C	SVMHYHIZWOJKDL-GGYWPGCISA-N	No	2.5	418.174	0
56982770	NA			C18H34O3	CCCCCCCCC=CCCCCCCC(C(=O)O)O	JBSOOFITVPOOSY-QGZVFWFLSA-N	No	6.5	298.251	0
56974816	SCHEMBL1065184			C9H8N8O	C1=CN(C(=O)N=C1N)N2C=NC3=C2N=CN=C3N	HCUAWQYISSJRST-UHFFFAOYSA-N	No	-1.3	244.082	0
56606339	SCHEMBL3766103			C27H46O	CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCCC4)C)C)O	NFLGMFGHPRDTBG-VRFYRVRDSA-N	No	8.5	386.355	0
56991106	NA			C32H49NO9	CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C	DBUCFOVFALNEOO-ZWCIZBIHSA-N	No	0.6	591.341	0
56620049	NA			C25H50NO3+	CCCCCCCCC=CCCCCCCCCC(C(C[N+](C)(C)C)O)C(=O)O	RJBWSYZGIPVWLS-UHFFFAOYSA-O	No	7.8	412.379	1
56607143	SCHEMBL2129917			C20H24Cl2N2	C1CC(CCC1CNC2=CC=CC=C2Cl)CNC3=CC=CC=C3Cl	ZQTFMFJWFRYWLT-UHFFFAOYSA-N	No	6.6	362.132	0
56626678	NA			C5H10O7P+	C1C(C(C(O1)C(=O)[P+](O)(O)O)O)O	BVRXCUKDGKXHLT-HZLVTQRSSA-N	No	-2.7	213.016	1
56638696	BDBM50020522			C14H16N4O3+2	C1=CC=[N+](C(=C1)CN=O)COC[N+]2=CC=C(C=C2)C(=O)N	NKSPYIAUOHPESI-UHFFFAOYSA-O	No	-0.1	288.122	2
56841897	77238-39-2			C49H74N10O12	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(N(C1=O)C)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)O)C	SRUWWOSWHXIIIA-UKPGNTDSSA-N	No	1.9	994.549	0
56995133	SCHEMBL331945			C9H12FN3O4	CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)O)O	YSNABXSEHNLERR-MMRIIKACSA-N	No	-1.6	245.081	0
56840809	SCHEMBL114863			C19H24O2	CC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C)O	CCCIJQPRIXGQOE-YRXWBPOGSA-N	No	2.1	284.178	0
56984857	NA			C143H230N42O37S7	CCC(C)C1C(=O)NC(=C)C(=O)NC(C(=O)NC(CSCC(C(=O)N1)NC(=O)C(=CC)NC(=O)C(C(C)CC)N)C(=O)NC2C(SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(CCCCN)C(=O)NC4C(SCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC5C(SCC6C(=O)NC(C(=O)NC(CSC(C(C(=O)N6)NC(=O)C(NC5=O)C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC7=CN=CN7)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(=O)O)CC8=CN=CN8)C)C)C)CC(C)C	NVNLLIYOARQCIX-DOENZIOPSA-N	No	-6.1	3352.549	0
56995921	SCHEMBL381792			C15H21N5O4	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SQMWSBKSHWARHU-HGOJYGERSA-N	No	0.9	335.159	0
56994534	SCHEMBL2850428			C19H28O	CC12CCC3C(C1CC=C2)CCC4C3(CCC(=O)C4)C	HFVMLYAGWXSTQI-OTMUSKCVSA-N	No	4.9	272.214	0
56841988	Cpl-vip			C148H238ClN43O43	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CN=CN4)N	BKPARWGQWMAALF-JPUZJAJLSA-N	No	-14.6	3341.748	0
56995854	NA			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5N=O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	RKAFWVUVRIKUSX-UHFFFAOYSA-N	No	4.6	769.44	0
56947038	CHEMBL102168			C27H27F2O5S-	CC(C)C1=C(C(=CC(=C1)SC2=CC=C(C=C2)F)C3=CC=C(C=C3)F)OCC(CC(CC(=O)[O-])O)O	UFSXOKMGOHBXIH-VQCQRNETSA-M	No	6.2	501.155	-1
56976340	NA			C25H28N2O6S2	CCNC1=C(C=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=C(C=C(C=C3)OS(=O)O)OS(=O)O)C	XBOJIBGKWAJURG-UHFFFAOYSA-N	No	5.2	516.139	0
56642283	CHEMBL1829185			C24H23F2N5O4	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C=NNC(=O)C4=CC=C(C=C4)F)F)C(=O)O	MJPZXACRRBQEGK-MZJWZYIUSA-N	No	2.7	483.172	0
56985321	SCHEMBL546570			C42H42O22	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OCC5C(C(C(C(O5)OC6C(OC7=CC(=CC(=C7C6=O)O)O)C8=CC(=C(C=C8)O)O)O)O)O	VJRNYIHWGJJBEG-NNXGMLEISA-N	No	0.7	898.217	0
56619380	NA			C5H8N2OS	CS(=O)CC1=NC=CN1	GKXKYZKYDCYALO-UHFFFAOYSA-N	No	-0.8	144.036	0
56975712	NA			C42H58O8	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CC(C34C)C56C(CCC7=CC(=O)CCC75C)C8CCC(C8(CC6O)C)(C(=O)CO)O)C)O	CFLUPGZUWILGIX-WHCYUVRXSA-N	No	4	690.413	0
56988477	SCHEMBL94105			C42H58O10	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)C5CC(=O)C=C6C5(C7C(CC6)C8CCC(C8(CC7O)C)(C(=O)CO)O)C	YISFBIWYVMPGAB-CRPCUREUSA-N	No	2.7	722.403	0
56927879	Vantas			C70H94N18O16	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8.CC(=O)O.CC(=O)O	BKEMVGVBBDMHKL-VYFXDUNUSA-N	Yes	NA	1442.71	0
56977489	SCHEMBL377305			C23H34O2	CC12CCCCC1CCC3C2CCC4(C3C=CC4C5CC(=O)OC5)C	PHLRMGUUVNOKNG-UHFFFAOYSA-N	No	6.5	342.256	0
56636425	SCHEMBL8206828			C17H16ClNO4S	C1=CC=C(C=C1)CC(C(C=O)Cl)S(=O)(=O)C2=CC=C(C=C2)C(=O)N	QEAICVZIHOYKAU-UHFFFAOYSA-N	No	2.2	365.049	0
56621205	NA			C15H18FNO2	CN1C2CCC1C(C(C2)C3=CC=C(C=C3)F)C(=O)O	UAVJURKSCUOSRS-WCFLAILDSA-N	No	0.1	263.132	0
56607303	NA			C45H80O	CCCCCCCCC=CCCCCCCCCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	GHVGZBRESGTIJT-CMTKGCNBSA-N	No	17	636.621	0
56976556	SCHEMBL1371020			C6H6N4S	CSN1C=NC2=CN=CN=C21	JCDNYXFJRZHNPJ-UHFFFAOYSA-N	No	0.6	166.031	0
56984460	SCHEMBL3038976			C8H10Cl2O2	CC1(C(C1OC=O)C=C(Cl)Cl)C	AWGMZXKVBREHMK-UHFFFAOYSA-N	No	3.2	208.006	0
56993559	5-(3,4-methylenedioxyphenyl)pentan-1-al			C12H14O3	C1OC2=C(O1)C=C(C=C2)CCCCC=O	ISRJXCYJXRFTEB-UHFFFAOYSA-N	No	2.5	206.094	0
56628850	NA			C5H7N5O	C1=C2C(NC(=O)N=C2N)NN1	CVLNZVBVXATVIR-UHFFFAOYSA-N	No	-1.7	153.065	0
56624331	NA			C23H27NO5	CCC1=CC=CC=C1OCC(CNC2CCCC3=CC=CC=C23)OC(=O)C(=O)O	KTCQUPQUAGHABU-UHFFFAOYSA-N	No	2.2	397.189	0
56947040	CHEMBL101497			C24H25FNO5-	CC(C)C1=C(C(=NC2=CC=CC=C21)C3=CC=C(C=C3)F)OCC(CC(CC(=O)[O-])O)O	WFJBUGLKYOMEIA-QNSVNVJESA-M	No	4.3	426.172	-1
56992923	SCHEMBL3263266			C17H18ClNO3S	CC1=CC=C(C=C1)S(=O)(=O)NC(C(=O)CCC2=CC=CC=C2)Cl	JJPYUVODSJKYMB-UHFFFAOYSA-N	No	3.6	351.07	0
56937142	1-dodecanoyl-2-(9Z-hexadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol			C49H88O6	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC	YCZHBUHPOJGNKX-YLZDBGKXSA-N	No	18.3	772.658	0
56593260	NA			C11H14N2S	CC1=NC(=CS1)C#CC2CCCNC2	BLOSFHBPWDZNIR-UHFFFAOYSA-N	No	1.9	206.088	0
56927872	3,16-dihydroxypalmitic acid			C16H32O4	C(CCCCCCC(CC(=O)O)O)CCCCCCO	ZGYXOTYZKRXDBF-UHFFFAOYSA-N	No	4.2	288.23	0
56978328	NA			C28H29N5O	CC1=NC2=C(N1CC3CCN(CC3)C(=O)C=C(C4=CC=CC=C4)C5=CC=C(C=C5)N)C=CN=C2	SHRZPPGBHUQHFN-UHFFFAOYSA-N	No	4.2	451.237	0
56983083	SCHEMBL203486			C28H47NO4S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C	UURAUHCOJAIIRQ-MQUCEIHASA-N	No	5.6	493.323	0
56642145	CHEMBL1829178			C15H12FN3O4	C1=CC(=CC(=C1)F)C(=O)NNC=NC2=CC(=C(C=C2)C(=O)O)O	MVRCUWCYZHDURB-UHFFFAOYSA-N	No	2.4	317.081	0
56992563	SCHEMBL867905			C10H14N5O7P	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)O)O	LNQVTSROQXJCDD-DGPXGRDGSA-N	No	-2.7	347.063	0
56593253	SCHEMBL2876278			C20H23O8P	CCOP(=O)(OCC)OCC1=CC(=CC=C1)OC(=O)C2=CC=CC=C2OC(=O)C	MIOWDMDSHGIZNU-UHFFFAOYSA-N	No	2.7	422.113	0
56621308	NA			C7H7NO5	C(=CC(=N)C(C(=O)O)C(=O)O)C=O	TXVWQFZEZUGHSI-UHFFFAOYSA-N	No	-0.8	185.032	0
56638656	NA			C28H46O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(C=CC(=O)C4)C)C	IZNJGAHUFGRVPO-XHTKMIFXSA-N	No	9.4	398.355	0
56614733	3-[2-(3-guanidino-2-methyl-3-oxo-propenyl)-5-methyl-phenyl]-N-isopropylidene-2-methyl-acrylamide			C19H24N4O2	CC1=CC(=C(C=C1)C=C(C)C(=O)N=C(N)N)C=C(C)C(=O)N=C(C)C	DQRMQERNOLJKIN-UHFFFAOYSA-N	No	2.5	340.19	0
56973721	NA			CaO4Si-2	[O-][Si]([O-])([O-])[O-].[Ca+2]	WNTUHHDFEFNVBW-UHFFFAOYSA-N	Yes	NA	131.919	-2
56593267	NA			C13H11O4-	CC(=CC=CC1=CC2=C(C=C1)OCO2)C(=O)[O-]	JPNDXYMKKRYZSG-QIAUARBPSA-M	No	3.7	231.066	-1
56993265	SCHEMBL3005728			C26H36O4	CC12CCC3C(C1CCC2O)CCC4=CC(=CC(=C34)OC(=O)CCC5CCCC5)O	LNHCSJQLVOUTOU-YMTHKQQSSA-N	No	6.3	412.261	0
56621368	NA			C7H12O5S	CC=CC(=O)OCCCS(=O)(=O)O	GZXGLVOFBVWLNQ-UHFFFAOYSA-N	No	0.2	208.041	0
56977810	SCHEMBL916926			C28H49NO	CC1CC2C(CCC(=O)N2C)(C3C1C4CCC(C4(CC3)C)C(C)CCCC(C)C)C	XUTZDXHKQDPUMA-GYYOTUSESA-N	No	8.6	415.381	0
56977887	NA			C12H9N3O2	C1=CC=C2C(=C1)C(=CN2)C3C(=N)C(=O)NC3=O	UVSPCIVREPSYMT-UHFFFAOYSA-N	No	1	227.069	0
56616162	ZINC113330443			C6H14N2O2	C1CCCNOONCC1	FILBUUXUHZQJAH-UHFFFAOYSA-N	No	0.9	146.106	0
56947044	GTPL2982			C25H31FNO4-	CC(C)C1=C(C(=CC(=N1)C(C)(C)C)C2=CC=C(C=C2)F)C=CC(CC(CC(=O)[O-])O)O	SRKGZXIJDGWVAI-GVAVTCRGSA-M	No	5.1	428.224	-1
56642144	CHEMBL1829177			C15H12FN3O4	C1=CC(=CC=C1C(=O)NNC=NC2=CC(=C(C=C2)C(=O)O)O)F	OLTMNWRIQLDMRW-UHFFFAOYSA-N	No	2.4	317.081	0
56618256	NA			C35H56O7	CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)OC)CO)C4C1(C4(C)C)O)O)C	RBTWTGCQTKOEPX-CBLNKDABSA-N	No	6.5	588.403	0
56634877	NA			C12H10O5S	C1=CC=C(C=C1)C2=C(C=C(C=C2)O)OS(=O)(=O)O	JQNRDASAHJFCAA-UHFFFAOYSA-N	No	2.2	266.025	0
56593243	NA			C24H27NO9S2-2	CC1=C(C(=C2CCC(OC2=C1C)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C)O.[O-]S(=O)(=O)[O-]	BWIKGHMNTKNNIT-UHFFFAOYSA-L	Yes	NA	537.113	-2
56936435	1,2-didodecanoyl-3-(9Z-hexadecenoyl)-sn-glycerol			C43H80O6	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCC	GKTDXHXZBFIZJU-OIJJMQLXSA-N	No	16.7	692.595	0
56614882	NA			C5H7NO3	C1CC2N(C1C(=O)O)O2	GBYVFZVPFPPNDL-ZNRXLLLOSA-N	No	-1.9	129.043	0
56994720	NA			C4H2Cl6	C(=C(C(Cl)Cl)Cl)C(Cl)(Cl)Cl	OKZGRSOOIBPDAX-UHFFFAOYSA-N	No	4.1	261.826	0
56985408	NA			C19H28O2	CC12CCCC1C3CCC4CC(=O)C(=O)CC4(C3CC2)C	BVOKWOPQCAWSLV-GKRBHGBOSA-N	No	4.7	288.209	0
56978864	SCHEMBL1232253			C19H19N3O6	C1=CC(=CC=C1C(=O)OC(=O)CCC(C(=O)OC(=O)C2=CC=C(C=C2)N)N)N	WCQFUAVNYBILCV-HNNXBMFYSA-N	No	0.9	385.127	0
56947039	CHEMBL100165			C24H30FO5-	CC(C)C1=CC(=C(C(=C1)C2=CC=C(C=C2)F)OCC(CC(CC(=O)[O-])O)O)C(C)C	GWJDCGLHTDEKGT-FIWHBWSRSA-M	No	5.1	417.208	-1
56625523	NA			C30H50	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C2C1C)C)C	DGXIUFDVYPIXCI-SQSYOYSUSA-N	No	10.5	410.391	0
56609415	SCHEMBL6129337			C6H11NO3	C(CCC(=O)ON)CC=O	ADDOFPNTZQQOEJ-UHFFFAOYSA-N	No	-0.5	145.074	0
56936582	1-tetradecanoyl-2,3-di-(9Z-hexadecenoyl)-sn-glycerol			C49H90O6	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC	XUEMVUXNOCIHLG-MOFPORNTSA-N	No	19	774.674	0
56633219	SCHEMBL108648			C20H30O2	CC1CC(=O)C=C2C1(C3CCC4(C(C3CC2)CCC4O)C)C	KROXBRXHRBCDNO-OLGCGSEZSA-N	No	3.8	302.225	0
56630559	SCHEMBL3417706			C14H4F10O	C1=CC(=C(C(=C1C(OC(C2=C(C(=C(C=C2)F)F)F)(F)F)(F)F)F)F)F	BLAVPXRZQITLLF-UHFFFAOYSA-N	No	5.2	378.01	0
56611327	SCHEMBL9392304			C16H30O4	CCC(CCCCCCCCCCC(=O)O)CC(=O)O	NIPSRUGLDLXYIB-UHFFFAOYSA-N	No	5.2	286.214	0
56606281	NA			C20H30O	CC=C(C)C=CC=C(C)C=CC1=C(C(CCC1(C)C)O)C	YWVBBOAWJPAPPF-UHFFFAOYSA-N	No	5.5	286.23	0
56938088	1-tetradecanoyl-2-(9Z-heptadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol			C52H94O6	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCC	DIGMYZZFQSIQBD-PNLKURBTSA-N	No	19.9	814.705	0
56642281	CHEMBL1829183			C25H23F2N5O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C=NNC(=O)C5=CC(=CC=C5)F)F)C(=O)O	LGYMLMNPHAQKTQ-CCVNUDIWSA-N	No	2.7	495.172	0
56642142	CHEMBL1829175			C16H12F3N3O4	C1=CC(=CC=C1C(=O)NNC=NC2=CC(=C(C=C2)C(=O)O)O)C(F)(F)F	ADMTVXWJORGRRW-UHFFFAOYSA-N	No	3.2	367.078	0
56846595	ACMC-1BOM4			C11H20NO7+	C[N+](C)(C)CCOC(=O)CC(CC(=O)O)(C(=O)O)O	SLOOLMPDYVGWKR-UHFFFAOYSA-O	No	-1.3	278.124	1
56680050	CHEMBL1797511			C18H16O5S	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=C(C=C3)CO	IPUXISVPZLIZNP-UHFFFAOYSA-N	No	1.4	344.072	0
56842120	MCP protocol			C57H75Cl2N5O13	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O.C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl.C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	CDAMQYCTVBEQLQ-HBHTWFHGSA-N	Yes	NA	1107.474	0
56642146	CHEMBL1829179			C15H12FN3O4	C1=CC=C(C(=C1)C(=O)NNC=NC2=CC(=C(C=C2)C(=O)O)O)F	JKOPIBJNNUWZCP-UHFFFAOYSA-N	No	2.4	317.081	0
56994486	SCHEMBL2981243			C42H56O10	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)C5CC(=O)C=C6C5(C7C(CC6)C8CCC(C8(CC7=O)C)(C(=O)CO)O)C	CHVCOSQLVJDCHY-RCKLMGKRSA-N	No	2.5	720.387	0
56589622	CHEMBL1829180			C26H23F4N5O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C=NNC(=O)C5=CC=C(C=C5)C(F)(F)F)F)C(=O)O	PAYDKKHLVRZOBK-XAZZYMPDSA-N	No	3.5	545.169	0
56613874	NA			C24H38O6	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(=O)CC(C4)O)C)O)O)C	IYFKRBTYSDKSEH-JCOKIZNCSA-N	No	2.3	422.267	0
56984580	SCHEMBL539004			C16H20N8O4	CN1CN(C2=C1C(=O)N(C(=O)N2C)C)C3=NC4=C(N3C)C(=O)N(C(=O)N4C)C	GRDCWACKXCOSTG-UHFFFAOYSA-N	No	-0.5	388.161	0
56992005	SCHEMBL728581			C11H10N2O	C1CN(C=N1)C2=C3C=CC=CC3=CO2	RZPQQZSPLKGAAA-UHFFFAOYSA-N	No	1.6	186.079	0
56927796	methyl 9-(alpha-D-galactosyloxy)nonanoate			C16H30O8	COC(=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O	ZJZBQHWSENWEMY-CHUNWDLHSA-N	No	0.5	350.194	0
56986752	NA			C7H7NOS	C1=CC=C(C=C1)N(C=O)S	MKVFHOIOVYQJHR-UHFFFAOYSA-N	No	1.6	153.025	0
56989856	SCHEMBL2508760			C19H26O3	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4=O)C)O	WSCUHXPGYUMQEX-UOEDLQKQSA-N	No	1.6	302.188	0
56993462	SCHEMBL3163769			C19H30O	CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C	KRVXMNNRSSQZJP-QYQCSCKVSA-N	No	5.3	274.23	0
56642143	CHEMBL1829176			C16H12F3N3O4	C1=CC(=CC(=C1)C(F)(F)F)C(=O)NNC=NC2=CC(=C(C=C2)C(=O)O)O	OARBGAZRHKYIAK-UHFFFAOYSA-N	No	3.2	367.078	0
56988834	1-thyminyl acetate			C7H8N2O4	CC1=CN(C(=O)NC1=O)OC(=O)C	UTFBRWWTUHIYSX-UHFFFAOYSA-N	No	-0.3	184.048	0
56974230	SCHEMBL6262425			C8H19N3O	CCNC(=O)NCCC(C)(C)N	AYCKMZLLEUKQHY-UHFFFAOYSA-N	No	-0.2	173.153	0
56589629	CHEMBL1829181			C26H23F4N5O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C=NNC(=O)C5=CC(=CC=C5)C(F)(F)F)F)C(=O)O	KGEFDLNFKQQKQK-XAZZYMPDSA-N	No	3.5	545.169	0
56990431	SCHEMBL7136888			C10H11NO2	C1CNC(C2=CC=CC=C21)OC=O	LLHHMQWJVUGHFX-UHFFFAOYSA-N	No	1.4	177.079	0
56993665	Galanolactone			C20H30O3	CC1(CCCC2(C1CCC3(C2CC=C4CCOC4=O)CO3)C)C	MBPTXJNHCBXMBP-UHFFFAOYSA-N	No	4.6	318.219	0
56589621	CHEMBL1829182			C25H23F2N5O4	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C=NNC(=O)C5=CC=C(C=C5)F)F)C(=O)O	YQFPLRLPHPPJAT-CCVNUDIWSA-N	No	2.7	495.172	0
56991065	NA			C21H27N2O5+	CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCC[N+](C)(C)OC(=O)CCC(=O)O	PFIDIAPUMMSIMM-UHFFFAOYSA-O	No	2	387.192	1
56628348	NA			C10H16N5O8P	C1NC2=C(N1C3C(C(C(O3)CO)O)O)N(C=NC2=N)OP(=O)(O)O	ICHGXEBVEXMDSO-KQYNXXCUSA-N	No	-3.1	365.074	0
56992500	NA			C10H20O5Si	CCCOC(=O)C(=C[Si](OC)(OC)OC)C	IUYCXYCBZGWSMD-UHFFFAOYSA-N	No	NA	248.108	0
56630595	SCHEMBL3708819			C12H21NO5	CC1(COC(OC1C(=O)NCCC(=O)O)(C)C)C	DIJFLMYTVZNQAU-VIFPVBQESA-N	No	0.5	259.142	0
56927660	APY0201			C23H23N7O	CC1=CC=CC(=C1)C=NNC2=NC3=CC(=NN3C(=C2)N4CCOCC4)C5=CC=NC=C5	RFZQYGBLRIKROZ-PCLIKHOPSA-N	No	3.3	413.196	0
56613837	119229-96-8			C14H12O4	C1=CC(=CC=C1C=CC2=CC(=CC(=C2O)O)O)O	WREAQMXXCUARJD-UHFFFAOYSA-N	No	2.8	244.074	0
56630050	NA			C15H15N2O2+	C1CC([N+](=O)C1)NC(=O)C2=CC3=CC=CC=C3C=C2	YRTJBOMLCPJRIA-UHFFFAOYSA-O	No	2.3	255.113	1
56841152	N-(4-Hydroxyphenyl)retinamide-O-glucuronide			C32H41NO8	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)C)C	UVITUJIIRZWOPU-JNRLUXRTSA-N	No	5.3	567.283	0
56947004	GTPL3135			C22H25NO3	CC(C)NCCCOC1=C(C2=C(C=C1)OC3=CC=CC=C3C2=O)CC=C	NZEPLPVSYIYMMM-UHFFFAOYSA-N	No	4.7	351.183	0
56642284	CHEMBL1829186			C24H23F2N5O4	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C=NNC(=O)C4=CC(=CC=C4)F)F)C(=O)O	IUCLEAJMORPVNG-MZJWZYIUSA-N	No	2.7	483.172	0
56614657	NA			C18H30O4	CCCCCC1C(O1)C=CC(=O)CCCCCCCC(=O)O	RCMABBHQYMBYKV-IRXDYDNUSA-N	No	4	310.214	0
56642282	CHEMBL1829184			C25H23F4N5O4	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C=NNC(=O)C4=CC=C(C=C4)C(F)(F)F)F)C(=O)O	IWSAIIQBHXRTTI-AMVVHIIESA-N	No	3.5	533.169	0
56985859	SCHEMBL6602222			C9H12O8	CC(=O)COC(CC(=O)O)(CC(=O)O)C(=O)O	LSJNBQSQPPWJNZ-UHFFFAOYSA-N	No	-1.7	248.053	0
56947041	CHEMBL317142			C32H31F2O5-	CC(C)C1=C(C(=CC2=CC=CC=C21)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OCC(CC(CC(=O)[O-])O)O	KMUHRPGZKRKKCZ-DCWQJPKNSA-M	No	7.1	533.214	-1
56976761	NA			C11H9NS	CC1=C(SC(=N1)C2=C3C=CC3=C2)C	XYSGUHDNLZSZRZ-UHFFFAOYSA-N	No	2.2	187.046	0
56840966	cobalamin			C62H88CoN13O14P+	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	NSLAUEAQDBERRV-UHFFFAOYSA-L	Yes	NA	1328.564	1
56842149	SLx 4090			C25H21F3N2O4	COC1=CC=CC(=C1C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3C4=CC=CC=C4CCN3C(=O)O	QQQSLUJJBRKRHP-UHFFFAOYSA-N	No	5.5	470.145	0
56927704	quinine sulfate			C40H50N4O8S	[H+].[H+].COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.[O-]S(=O)(=O)[O-]	RONWGALEIBILOG-VMJVVOMYSA-N	Yes	NA	746.335	0
56841975	Magnesium aspartate			C8H20MgN2O12	C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.O.O.O.O.[Mg+2]	CRSJYWPXKKSOCQ-CBAPHJFVSA-L	Yes	NA	360.087	0
56836239	Vancocin sulfate			C66H77Cl2N9O28S	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.OS(=O)(=O)O	HABDXNKVAIZXKJ-XTTLPDOESA-N	Yes	NA	1545.398	0
56841836	UNII-J2VZ07J96K			C111H194N32O26	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O.CC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	ZBJNZFQKYZCUJU-DVCWYZLXSA-N	Yes	NA	2392.488	0
56928187	ferric citrate trihydrate	D09993		C6H11FeO10	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.[Fe+3]	XIZOGMFSXFMCDT-UHFFFAOYSA-K	Yes	NA	298.97	0
56841934	Ferric oxide red			Fe2H6O3	O.O.O.[Fe].[Fe]	YOBAEOGBNPPUQV-UHFFFAOYSA-N	Yes	NA	165.902	0
56927696	Guanethidine monosulfate			C10H24N4O4S	[H+].[H+].C1CCCN(CCC1)CCN=C(N)N.[O-]S(=O)(=O)[O-]	YUFWAVFNITUSHI-UHFFFAOYSA-N	Yes	NA	296.152	0
56967682	Tanshinone IIb			C19H18O4	CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)CO	XDUXBBDRILEIEZ-IBGZPJMESA-N	No	2.9	310.121	0
56927919	Exenatide			C184H282N50O60S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(CO)C(=O)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC9=CNC=N9)N	HTQBXNHDCUEHJF-URRANESESA-N	No	-21	4185.031	0
56841759	Aab(1) avermectin			C50H75NO14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C	ZKWQQXZUCOBISE-ICGOKAJASA-N	No	3.8	913.519	0
56842327	aztreonam			C13H17N5O8S2	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N	WZPBZJONDBGPKJ-PSGLRMFWSA-N	No	0.3	435.052	0
56927690	guanethidine sulfate			C20H46N8O4S	[H+].[H+].C1CCCN(CCC1)CCN=C(N)N.C1CCCN(CCC1)CCN=C(N)N.[O-]S(=O)(=O)[O-]	NBJGGHFXCGHTNJ-UHFFFAOYSA-N	Yes	NA	494.336	0
56965767	(3beta,20beta)-3-(3-Carboxy-1-oxopropoxy)-11-oxoolean-12-en-29-oic acid			C34H50O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	OBZHEBDUNPOCJG-SMVPYXKTSA-N	No	6.4	570.356	0
56842142	Melanotropin-inhibiting factor			C189H285N53O57S	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C7CCCN7C(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C8CCCN8C(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C9CCCN9C(=O)C(CC1=CC=C(C=C1)O)N	BGHJSMSCPPBCBK-OFGSCBOVSA-N	No	-17.9	4243.082	0
56841556	padeliporfin			C37H43N5O9PdS	CCC1C(C2=NC1=CC3=C(C(=C([N-]3)C(=C4C(C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C(=O)C)C)C)CCC(=O)O)CC(=O)OC)C(=O)NCCS(=O)(=O)O)C)C.[Pd+2]	MZRDSGWDVDESRC-VNWQTDIGSA-L	Yes	NA	839.182	0
56842037	CTX Toxin			C176H277N57O55S7	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CCC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)CC4=CNC5=CC=CC=C54)CO)C(C)C)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CO)C(=O)O)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCSC)CC(=O)N)CCCCN)CCCCN)CCC(=O)O)CCCCN)CO)C(C)O)C(C)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C8CCC(=O)N8)CCCCN)CCCNC(=N)N)CO)C(C)O)CC(=O)N)CC9=CN=CN9	CNVQLPPZGABUCM-LIGYZCPXSA-N	No	-21	4293.871	0
56841952	UNII-T1FAD4SS2M			Al2O5Si	[O-2].[O-2].[O-2].[O-2].[O-2].[Al+3].[Al+3].[Si+4]	XLIDPNGFCHXNGX-UHFFFAOYSA-N	Yes	NA	161.915	0
56972161	SB 205607 dihydrobromide			C23H26Br2N2O	CN1CCC2(CC3=NC4=CC=CC=C4C=C3CC2C1)C5=CC(=CC=C5)O.Br.Br	GWXFBFMLKRAWEU-YJKXCHRFSA-N	Yes	NA	506.039	0
56927672	calicheamicin gamma1			C55H74IN3O21S4	CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O	HXCHCVDVKSCDHU-LHTKNVSWSA-N	No	2	1367.274	0
56928091	Kahalalide F	C16876		C75H124N14O16	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C	RCGXNDQKCXNWLO-AXUUTUHOSA-N	No	7.4	1476.932	0
56841898	Ferrlecit 100			C24H44FeNaO28	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+].[Fe+3]	OZNJXEMJJHFYON-MLBGHZOFSA-J	Yes	NA	859.127	0
56840952	Nordefrin hydrochloride			C9H14ClNO3	CC(C(C1=CC(=C(C=C1)O)O)O)N.Cl	YRJLEOWRVNBAOI-AXHNGXNJSA-N	Yes	NA	219.066	0
56971750	TIROFIBAN HYDROCHLORIDE			C22H37ClN2O5S	[H+].CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.[Cl-]	KPKFFYOMPGOQRP-BOXHHOBZSA-N	Yes	NA	476.211	0
56843850	Vortioxetine hydrobromide	D10185		C18H23BrN2S	CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C.Br	VNGRUFUIHGGOOM-UHFFFAOYSA-N	Yes	NA	378.077	0
56843898	Chromium nicotinate			C18H12CrN3O6	C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Cr+3]	MSPQQAUTCRWLGR-UHFFFAOYSA-K	Yes	NA	418.013	0
56971646	THP-adriamycin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-OSQKHVHWSA-N	No	2.7	627.232	0
56841451	Ferric sulfate heptahydrate			Fe2H14O19S3	O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3]	XNCMOUSLNOHBKY-UHFFFAOYSA-H	Yes	NA	525.799	0
56657849	U-50488H			C23H30Cl2N2O5	CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.C(=CC(=O)O)C(=O)O	AVTJBFQWEHLNKK-JQUKZVPISA-N	Yes	NA	484.153	0
56841932	Biolimus A9			C55H87NO14	CCOCCOC1CCC(CC1OC)CC(C)C2CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)OC)C)C)C)OC)O)C)C	YYSFXUWWPNHNAZ-OVOBXXAISA-N	No	6.8	985.613	0
56846055	coenzyme A			C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O	RGJOEKWQDUBAIZ-JENGMHCSSA-N	No	-5.8	767.115	0
56841020	Teslascan			C22H27MnN4Na3O14P2	[H+].[H+].[H+].CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)([O-])[O-])C)[O-])CC(=O)[O-])CC(=O)[O-])COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Mn+2]	BENFPBJLMUIGGD-UHFFFAOYSA-I	Yes	NA	757.007	0
56973695	Amezinium methyl sulfate			C12H15N3O5S	COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2.CS(=O)(=O)O[O-]	BSUBGNVLDMSMLK-UHFFFAOYSA-N	Yes	NA	313.073	0
56604930	32925-78-3			C19H28O	CC12CCC3C(C1CC=C2)CCC4C3(CCC(=O)C4)C	HFVMLYAGWXSTQI-ZDZHTXOZSA-N	No	4.9	272.214	0
56841676	SM11355			C34H68N2O4Pt+2	CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].C1CCC(C(C1)N)N.[Pt+4]	LRCTTYSATZVTRI-UHFFFAOYSA-L	Yes	NA	763.483	2
56842233	UNII-2PHK27IP3B			C152H232N40O45	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C)(C)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(CC6=CN=CN6)N	WRGVLTAWMNZWGT-VQSPYGJZSA-N	No	-13.4	3338.713	0
56841121	UNII-HC3530GGGG			C53H102N2O20P2	CCCCCCCCCCCC(CC(=O)NC1C(OC(C(C1O)O)COC2C(C(C(C(O2)CO)OP(=O)(O)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)O)O	UUVVKHSZRKZOGM-CUECXTGJSA-N	No	8.5	1148.65	0
56972151	1,3,7-Trimethyl-8-(3-chlorostyryl)xanthine			C16H15ClN4O2	CN1C(=NC2=C1N(C(=O)N(C2=O)C)C)C=CC3=CC(=CC=C3)Cl	MHYRUZOJQQLLQS-BQYQJAHWSA-N	No	2.5	330.088	0
56603533	Enzacamene			C18H22O	CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C	HEOCBCNFKCOKBX-CRAIPNDOSA-N	No	4.5	254.167	0
56841869	AZD 3355			C3H7FNO2P	C(C(COP=O)F)N	ZUHQHFXKGMALPO-GSVOUGTGSA-N	No	-0.9	139.02	0
56840929	Artelinic acid			C23H30O7	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C	UVNHKOOJXSALHN-GRPBXQKXSA-N	No	4.1	418.199	0
56846505	Praeruptorin A			C21H22O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	XGPBRZDOJDLKOT-HWCZVSPCSA-N	No	3.1	386.137	0
56935196	4p-PDOT			C19H21NO	CCC(=O)NC1CC(C2=CC=CC=C2C1)C3=CC=CC=C3	RCYLUNPFECYGDW-FUHWJXTLSA-N	No	3.9	279.162	0
56840878	2,6-Methano-3-benzazocin-1(2H)-one, 3-(cyclopropylmethyl)-6-ethyl-3,4,5,6-tetrahydro-8-hydroxy-11-methyl-, (2alpha,6alpha,11S*)-, (+-)-			C19H25NO2	CCC1CN(C2C(C1C3=C(C2=O)C=CC(=C3)O)C)CC4CC4	MOXLMXQSFOOZDO-WIRZRDCJSA-N	No	3.7	299.189	0
56928089	Dehydrodidemnin B	C16862		C57H87N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(=O)C)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	UUSZLLQJYRSZIS-UJCFUGBQSA-N	No	5.7	1109.626	0
56840977	25,26-Dihydroxyvitamin D3			C27H44O3	CC(CCCC(C)(CO)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QOWCBCXATJITSI-SAJKKXAISA-N	No	5.1	416.329	0
56840936	Romidepsin			C24H36N4O6S2	CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C	OHRURASPPZQGQM-WDCUYUQDSA-N	No	2.2	540.208	0
56927890	Manalpha1->3Manalpha1->2Manalpha			C18H32O16	C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O	LHAOFBCHXGZGOR-NAVBLJQLSA-N	No	-5.8	504.169	0
56841629	UNII-EY1272I0W2			C33H48N3O12PS	CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5=C(C=C(C=C5)C(=O)NC(C)(C)C)OC.OP(=O)(O)O	VFUAOLYIYUOYQQ-UHFFFAOYSA-N	Yes	NA	741.27	0
56840806	Glaucarubina			C25H36O10	CCC(C)(C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(C=C5C)O)O)C)OC1=O)O)O)C)O	LZKVXMYVBSNXER-WURNOSHGSA-N	No	-0.2	496.231	0
56972167	ZK 93426 HYDROCHLORIDE			C18H21ClN2O3	CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C.Cl	RNQJDOYVHCISJU-UHFFFAOYSA-N	Yes	NA	348.124	0
56972138	199467-52-2			C27H41Cl3N2O2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2CCN(CC2)CC(C3=CC=C(C=C3)Cl)O.Cl.Cl	WDXVQKZIZUKBOZ-UHFFFAOYSA-N	Yes	NA	530.223	0
56608859	beta-Cyfluthrin			C22H18Cl2FNO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C	QQODLKZGRKWIFG-RUTXASTPSA-N	No	6.2	433.065	0
56843478	Morroniside			C17H26O11	CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC	YTZSBJLNMIQROD-HVOIIHJLSA-N	No	-1.8	406.148	0
56842109	MK0767			C20H17F3N2O5	COC1=C(C=C(C=C1)CC2C(=O)NC(=O)O2)C(=O)NCC3=CC=C(C=C3)C(F)(F)F	ORZMUVMQJPGFOM-UHFFFAOYSA-N	No	3.1	422.109	0
56841984	Natps-RH-29			C157H252N44O43S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C	ZADZHIQNEPVWIV-QSAFYHFUSA-N	No	-10.3	3474.864	0
56841987	98225-48-0			C48H68O13	CC1CC2C(CC(=O)O2)OC3CC4C(CC(C5C(O4)CC=CCC6C(O5)CC=CC7C(O6)CCCC8C(O7)CC9C(O8)CC2C(O9)C(CC(O2)CC(=C)C=O)O)C)OC3(C1)C	NQICGQXVXIAURW-UUSBQWGHSA-N	No	5.1	852.466	0
56841980	Ceftaroline fosamil			C24H25N8O10PS4	CCON=C(C1=NSC(=N1)NP(=O)(O)O)C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)O.CC(=O)[O-]	UGHHNQFYEVOFIV-VRDMTWHKSA-N	Yes	NA	744.031	0
56842186	HOLOTHURIN			C54H85NaO25S	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC5CCC6(C(C5(C)C)CCC7C6=CC(C89C7(CCC8(C(OC9=O)(C)C1CCC(O1)(C)C)O)C)O)C)OS(=O)(=O)[O-])O)C)C)O)O)OC)O.[Na+]	MAWWITJOQDJRJF-ADBICINLSA-M	Yes	NA	1188.5	0
56843330	WX-671			C32H47N5O6S	CCOC(=O)N1CCN(CC1)C(=O)C(CC2=CC=CC(=C2)C=NNO)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C	CYCFEEXTLQGJEL-XEOXDSMQSA-N	No	5.4	629.325	0
56928061	hygromycin b	C01925		C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-HUCHGKBZSA-N	No	-6.6	527.233	0
56965896	372196-67-3			C16H14BrN5O4S	CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)N=CC2=CN=C3N2C=C(C=C3)Br	QTHCAAFKVUWAFI-UHFFFAOYSA-N	No	3.8	450.995	0
56672267	Chakasaponin I			C59H92O26	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C	PJXRLTHWHNMGKR-AKJHPESDSA-N	No	1	1216.588	0
56842231	Ipertrofan			C60H88N2O19	CC1C=CC=CC=CC=CC=CC=CC=CCC(C2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O	GTBKZCQTNWWEIB-PBSBGHGNSA-N	No	3.7	1140.598	0
56928155	Satratoxin H	C20017		C29H36O9	CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4O)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O	MUACSCLQRGEGOE-MOCAONITSA-N	No	1.3	528.236	0
56840898	Zeniplatine			C11H18N2O6Pt	C1CC(C1)(C(=O)[O-])C(=O)[O-].C(C(C[NH-])(CO)CO)[NH-].[Pt+4]	QPWBZVAOCWJTFK-UHFFFAOYSA-L	Yes	NA	469.081	0
56840902	cis-1,1-Cyclobutanedicarboxylato-(2R)-2-methyl-1,4-butanediammineplatinum(II)			C11H18N2O4Pt	CC(CC[NH-])C[NH-].C1CC(C1)(C(=O)[O-])C(=O)[O-].[Pt+4]	IEFNEZUQHDYNRM-UHFFFAOYSA-L	Yes	NA	437.091	0
56841788	CpG 8954			C207H255N93O124P20	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O	CZZLLDDFQKSALH-UHFFFAOYSA-N	No	-46.9	6648.133	0
56842039	Echistatin beta			C218H343N71O74S8	CCC(C)C1C(=O)NC2CSSCC(NC(=O)C(NC(=O)C3CSSCC4C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3)C(C)O)CCCCN)CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCCN)CCCNC(=N)N)C)CCCNC(=N)N)CC(=O)O)CC(=O)O)CC(C)C)CC(=O)O)CC(=O)O)CC6=CC=C(C=C6)O)C(=O)N4)CO)CCC(=O)O)NC(=O)C(CCC(=O)O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)CCC(=O)O)CCCCN)CC(C)C)CC7=CC=CC=C7)CCCCN)CC(=O)N)CCCNC(=N)N)CC(=O)O)C(=O)N8CCCC8C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)N9CCCC9C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(C)O)C(=O)O	XTQKHDSOHXHFBR-WONZOVATSA-N	No	-38	5397.309	0
56928131	NSC 617668	C19899		C45H68N6O9	CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)OC(C(C)C)C(=O)N3C(C(=CC3=O)OC)CC4=CC=CC=C4)NC(=O)C(C(C)C)N(C)C	LQKSHSFQQRCAFW-CTESYDLCSA-N	No	5.7	836.505	0
56841901	1-34-Human PTH amide			C181H292N56O50S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CN=CN5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N	RRBCHMCWWOHRQL-UMXFMPSGSA-N	No	-19.3	4115.15	0
56928090	Dinophysistoxin 1	C16870		C45H70O13	CC1CCC2(C(CCCO2)C)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	CLBIEZBAENPDFY-XFDXUJFJSA-N	No	3.8	818.482	0
56603664	TT-232			C45H58N10O9S2	CC(C(C(=O)N)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)O	SNAJPQVDGYDQSW-KTHJJHMTSA-N	No	0.5	946.383	0
56846451	LOE 908 hydrochloride			C41H49ClN2O9	COC1=C(C(=C(C=C1)CCN(CCC2=C(C(=C(C=C2)OC)OC)OC)C(=O)C(C3=CC=CC=C3)C4=NCCC5=CC(=C(C=C54)OC)OC)OC)OC.Cl	UDKSNBMNKLDHNK-UHFFFAOYSA-N	Yes	NA	748.313	0
56841822	Maduramycin			C47H83NO17	CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)[O-])O)C)OC)OC)C)O)C)C)OC7CC(C(C(O7)C)OC)OC)(C)O)C.[NH4+]	WQGJEAMPBSZCIF-WHSSCRKSSA-N	Yes	NA	933.566	0
56948400	1370261-98-5			C21H27N9O3	CC(=O)O.C1CCC(C(C1)N)NC2=NC=C(C(=N2)NC3=CC=CC(=C3)N4N=CC=N4)C(=O)N	ISHXQLKRUSVKDD-IDVLALEDSA-N	Yes	NA	453.224	0
56935896	Falcarinol			C17H24O	CCCCCCCC=CCC#CC#CC(C=C)O	UGJAEDFOKNAMQD-SXSDINLZSA-N	No	5.5	244.183	0
56841628	OXi4503			C18H22Na4O12P2+4	COC1=C(C(=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OP(=O)(O)O)OP(=O)(O)O.[Na+].[Na+].[Na+].[Na+]	NRKFVEPAQNCYNJ-YGGCHVFLSA-N	Yes	NA	584.018	4
56973712	Obatoclax			C21H23N3O4S	CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C.CS(=O)(=O)O	ZVAGBRFUYHSUHA-DJDCCMOGSA-N	Yes	NA	413.141	0
56846045	Chromanol 293B			C15H20N2O4S	CCS(=O)(=O)N(C)C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O	HVSJHHXUORMCGK-KBPBESRZSA-N	No	0.9	324.114	0
56927914	CGS 12066B dimaleate			C25H25F3N4O8	[H+].[H+].[H+].[H+].CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4.C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-]	HTEVMLYDEWVIQE-SPIKMXEPSA-N	Yes	NA	566.162	0
56845155	berbamine hydrochloride			C37H41ClN2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl	SFPGJACKHKXGBH-QBYKQQEBSA-N	Yes	NA	644.265	0
56928094	azaspiracid	C16907		C47H71NO12	CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)C=CCC(O9)C=CCCC(=O)O)C)O)O)C)C	AHFHSIVCLPAESC-AIMPRHJBSA-N	No	3.7	841.498	0
56591871	UNII-1NE31CW68S			C27H42ClN5O4	CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)C3=NC4=CC=CC=C4N3CCCCOC.Cl	PUXOYQIZZIWCHH-NSLUPJTDSA-N	Yes	NA	535.293	0
56842113	Polybactrin			C144H247N39O50S3Zn	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C2CN=C(S2)C(C(C)CC)N)CC(=O)N)CC(=O)[O-])CC3=CN=CN3)CC4=CC=CC=C4.CC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O.C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O.[Zn+2]	HQXXUNOALAIGFF-DGZWAERASA-L	Yes	NA	3483.647	0
56841942	UNII-2857LA2O07			C36H61N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C	RICZEKWVNZFTNZ-IOBYQIKSSA-N	No	5.4	707.429	0
56843157	Obatoclax mesylate			C21H23N3O4S	CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C.CS(=O)(=O)O	ZVAGBRFUYHSUHA-QUIKYCSHSA-N	Yes	NA	413.141	0
56851583	LY2795050			C23H22ClN3O2	C1CC(N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)Cl)C4=CN=CC=C4	LOOCZNLSXJHWTG-NRFANRHFSA-N	No	3.7	407.14	0
56661893	Chakasaponin II			C62H96O27	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C(=CC)C	PGWPRNGBVSFHFT-QUMPJBATSA-N	No	1.2	1272.614	0
56603695	CS-8958			C21H36N4O8	CCCCCCCC(=O)OCC(C(C1C(C(C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)OC)O	UKTIJASCFRNWCB-SOHMKMCVSA-N	No	0.4	472.253	0
56841603	Monomethylauristatin F			C39H65N5O8	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC	MFRNYXJJRJQHNW-NARUGQRUSA-N	No	2.1	731.483	0
56935895	Falcarindiol			C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-KPJVXMDVSA-N	No	4.4	260.178	0
56971754	112058-90-9			C19H22FNO3	COC1=C(C=CC(=C1)OCC2CNCCC2C3=CC=C(C=C3)F)O	DTXXMQRFTUCBHG-RHSMWYFYSA-N	No	3.3	331.158	0
56841753	Depelestat			C282H412N74O75S6	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)NCC(=O)NCC(=O)N4)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)CC(C)C)C(C)C)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C8CCCN8C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)CC)C)CC9=CC=CC=C9)CC2=CC=CC=C2)CCCNC(=N)N)CC2=CNC3=CC=CC=C32)C)CC2=CC=CC=C2)CC(=O)O)C)C(C)C)CCCCN)CCCCN)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC(C)C)CC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)N)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)O)CC1=CC=C(C=C1)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)O)CCCCN)CCC(=O)O)CO)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CCCCN)CC(=O)N)CC(=O)N)CCC(=O)N)CCCNC(=N)N)C(C)C	CARVNSROHCBVAO-BUGJESOBSA-N	No	-18.2	6229.912	0
56842030	Sulfoquinovosyl diglyceride			C45H76O12S	CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC	IIDPUWZBYVLQEU-GMJMQRIKSA-N	No	10	840.506	0
56841126	Buthiazide mixture with spironolactone			C35H48ClN3O8S3	CC(C)CC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl.CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C	VFGZWUKITSORMK-FXFKJASFSA-N	Yes	NA	769.229	0
56841820	Acetaminophen mixture with caffeine and dipyrone			C29H35N8NaO8S	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].CC(=O)NC1=CC=C(C=C1)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.[Na+]	JPLBNYFPHJVOOE-UHFFFAOYSA-M	Yes	NA	678.22	0
56972176	186544-26-3			C21H23ClFN3O	CN(C)C1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F.Cl	OKUHLSYESBLBCP-PKLMIRHRSA-N	Yes	NA	387.151	0
56663731	Bam-22P			C130H184N38O31S2	CC(C)C(C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(CC8=CC=CC=C8)NC(=O)CNC(=O)CNC(=O)C(CC9=CC=C(C=C9)O)N	QYDAFJUKVGVEKO-UHFFFAOYSA-N	No	-7	2838.346	0
56675661	Chakasaponin III			C59H92O27	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C	ALNMSNPPPNTJEF-BNYZBEEESA-N	No	0	1232.583	0
56841945	863288-34-0			C152H252N44O42	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	XOZMWINMZMMOBR-HRDSVTNWSA-N	No	-10.7	3366.897	0
56840602	Cycloartenol ferulate			C40H58O4	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C	FODTZLFLDFKIQH-CYEBEXFSSA-N	No	12.1	602.434	0
56923617	Phenol, 2-nitro-, sodium salt			C6H5NNaO3	C1=CC=C(C(=C1)[N+](=O)[O-])O.[Na]	SCFXRRMXMMHURF-UHFFFAOYSA-N	Yes	NA	162.017	0
56841895	Zhengguangmycin			C110H168N37O42S5+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O.CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O	UUKJIOXOQZYIGO-WRCQAQCRSA-O	Yes	NA	2840.078	1
56842011	Sclareol			C20H36O2	CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C	XVULBTBTFGYVRC-SVPXJYONSA-N	No	4.9	308.272	0
56840987	Reveromycin A			C36H52O11	CCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)O	ZESGNAJSBDILTB-JJKMAANASA-N	No	5.9	660.351	0
56928086	Quinidinone	C16728		C20H22N2O2	COC1=CC2=C(C=CN=C2C=C1)C(=O)C3CC4CCN3CC4C=C	SRFCUPVBYYAMIL-FCKRREBMSA-N	No	3.4	322.168	0
56928132	LASONOLIDE A	C19903		C41H60O9	CC1C(CC2CC=CC=CC(=O)OC3CC(C=CCC=CC(=CC1O2)C)OC(C3(C)CO)CC=CCC(C(=O)OCC(=C)CCC(C)C)O)O	XYYABYHBQHRGAT-QMGAAPKKSA-N	No	7.6	696.424	0
56841948	KAI9803			C118H196N44O33S2	CC(C)CC(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CSSCC(C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)N)N	WXNQMDPKECZMAO-ASGAITCASA-N	No	-19.1	2822.449	0
56841088	Prednisone sodium succinate			C25H29NaO8	CC12CC(=O)C3C(C1CCC2(C(=O)COC(=O)CCC(=O)[O-])O)CCC4=CC(=O)C=CC34C.[Na+]	SVKYNVRZVCBIMG-UUMLWTKOSA-M	Yes	NA	480.176	0
56972159	172854-55-6			C23H27Cl2N3O2	CN(C)CCCC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3)O.Cl.Cl	KBKWJHYQFQONBJ-UHFFFAOYSA-N	Yes	NA	447.148	0
56846351	Fomesafen sodium			C15H9ClF3N2NaO6S	CS(=O)(=O)[N-]C(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].[Na+]	CRHGSCXKJPJNAB-UHFFFAOYSA-M	Yes	NA	459.972	0
56972166	ZK 93423 hydrochloride			C23H23ClN2O4	CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4.Cl	KHMDBPAODAAMBQ-UHFFFAOYSA-N	Yes	NA	426.135	0
56649347	asivatrep			C21H22F5N3O3S	CCCC1=C(C=CC(=N1)C(F)(F)F)C=CC(=O)NC(C)C2=CC(=C(C(=C2)F)NS(=O)(=O)C)F	UKGJZDSUJSPAJL-YPUOHESYSA-N	No	3.7	491.13	0
56616363	95603-54-6			C20H31NO3	C1CC(C(C1)NCCC2=CC=C(C=C2)O)CCCCCCC(=O)O	KXSXGSNTQHVBCJ-IEBWSBKVSA-N	No	2.1	333.23	0
56843846	UNII-3ZA6810AWX			C24H32N2O8	COC1=C(C=C(C=C1)CCCNC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)OC)O.O	NQQIEOGMDRFTDZ-HLRBRJAUSA-N	Yes	NA	476.216	0
56927688	ferrienterobactin			C30H30FeN3O15+3	C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)[NH2+]C(=O)C2=C(C(=CC=C2)O)O)[NH2+]C(=O)C3=C(C(=CC=C3)O)O)[NH2+]C(=O)C4=C(C(=CC=C4)O)O.[Fe]	XXNOZWPMQKCHBR-UVJOBNTFSA-Q	Yes	NA	728.103	3
56947091	SCH 206272			C33H41Cl4N5O4	CNC(=O)CC1CCCN(C1=O)C2CCN(CC2)CCC(C3=CC(=C(C=C3)Cl)Cl)C(=NOC)CN(C)C(=O)C4=CC(=CC(=C4)Cl)Cl	UITMLIVWRRGLLR-MSBPVHBISA-N	No	6	713.188	0
56841089	22-Dmhmp-5nor-1(OH)D3			C31H44O3	CC(CC1=CC(=CC=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	PGFVHPGYHAXPEU-MPJNZNLZSA-N	No	5.5	464.329	0
57317596	NA			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-YIGRONKDSA-N	No	7.5	1201.841	0
57199466	SCHEMBL11557			C26H42N2O37S5	CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O	HTTJABKRGRZYRN-RDIQSYKISA-N	No	-10.8	1134.007	0
57168203	SCHEMBL37920			C19H26I3N3O9	CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I	NTHXOOBQLCIOLC-DCAQKATOSA-N	No	-3	820.88	0
57150695	Phenol, 2-methoxy-4-[(2R)-2-(methylamino)propyl]-			C11H17NO2	CC(CC1=CC(=C(C=C1)O)OC)NC	UVDWYWYWOMOEFX-MRVPVSSYSA-N	No	1.2	195.126	0
57181882	Octreolin			C49H66N10O10S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	DEQANNDTNATYII-CSKZMRSYSA-N	No	1	1018.44	0
57301247	SCHEMBL6095			C59H84N18O14	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	BLCLNMBMMGCOAS-ZTJHFXJKSA-N	No	-1.5	1268.641	0
57030450	SCHEMBL24154			C14H13ClN2	C1CN(C(=N1)CC2=CC=CC3=CC=CC=C32)Cl	ODQHHASPEGOAMG-UHFFFAOYSA-N	No	2.9	244.077	0
57123750	NA			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-FVPGEVFOSA-N	No	7.5	1201.841	0
57417267	SCHEMBL37671			C56H71N9O23S	CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O	PIEUQSKUWLMALL-KEBVQZHZSA-N	No	-1.6	1269.438	0
57006608	SCHEMBL4586			C59H84N16O12	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	GFIJNRVAKGFPGQ-IMGOTQEESA-N	No	0.7	1208.645	0
57011757	SCHEMBL28103			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-DBIFHRJUSA-N	No	-5.1	1619.71	0
57290839	SCHEMBL530036			C10H14N2O6	C1C(C(OC1N2C=C(C(=O)NC2=O)CO)CO)O	IPAVKOYJGUMINP-ALKRTJFJSA-N	No	-1.9	258.085	0
57286127	SCHEMBL1683802			C10H6N8S2	C1=NC(=S)C2=C(N1)N(C=N2)N3C=NC4=C3NC=NC4=S	JQOXUQIJWYPMOP-UHFFFAOYSA-N	No	0.3	302.016	0
57272424	SCHEMBL3845			C62H86N12O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	RJURFGZVJUQBHK-AQDADIDBSA-N	No	3.8	1254.628	0
57279360	SCHEMBL37420			C9H11BrN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O	WOVKYSAHUYNSMH-BYRXKDITSA-N	No	-0.3	305.985	0
57461837	SCHEMBL465984			C14H16BNO3	B(O)(O)OC(C1=CC=CC=C1)C(C2=CC=CC=C2)N	HQVXWSJASZCCEG-UHFFFAOYSA-N	No	NA	257.122	0
57071633	SCHEMBL174897			C25H28O4	CC12CCC3C(C1CCC2O)CCC4=CC(=CC(=C34)OC(=O)C5=CC=CC=C5)O	KXQTVIMGNMDAHV-GRILFQQYSA-N	No	5.4	392.199	0
57253359	SCHEMBL59549			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)C(=O)OCCC(=O)O)C	STDCFPSMNWMLAD-ONGSTUGYSA-N	No	2.5	384.178	0
57042995	NA			C36H54O3	CCCCCCCCC=CCCCCCCCC(=O)C1=CC(=CC2=C1C3CCC4(C(C3CC2)CCC4=O)C)O	JWLQYWPSIIMIFS-FUGJXRJUSA-N	No	10.3	534.407	0
57011120	NA			C46H76O11	CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	QBAMBSAJEFIQBK-ZEGDJVLESA-N	No	7.2	804.539	0
57090162	Resiniferatoxin			C37H40O9	CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	DSDNAKHZNJAGHN-BWVJFJMLSA-N	No	4.5	628.267	0
57092463	SCHEMBL148382			C94H108N8O44	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)O)C)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C(=O)N6)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)N)O	TYEPQLJNLZKGBN-UHFFFAOYSA-N	No	-9.1	2053.649	0
57201485	SCHEMBL22511			C46H64N14O12S2	C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	NFLWUMRGJYTJIN-IUOQAEGDSA-N	No	-4	1068.427	0
57264780	NA			C35H58O11	CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O	IMQSIXYSKPIGPD-MQCKIKGDSA-N	No	3.2	654.398	0
57059112	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-JGAYSDMHSA-N	No	3.4	804.466	0
57051752	SCHEMBL3952791			C6H13N3O3	C(CC(C(=O)OC(=O)N)N)CN	CFSBKLYCPLFHQU-SCSAIBSYSA-N	No	-1.8	175.096	0
57277213	NA			C20H22N8O6S2	C1CNCC1N2CCC(=CC3=C(N4C(C(C4=O)NC(=O)C(C5=NSC(=N5)N)N=O)SC3)C(=O)O)C2=O	XLHWFEHWWUCKOL-WFYGCLDHSA-N	No	-3.3	534.11	0
57294487	NA			C68H78N8O11	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)C(C)OC(C)C6=C7C=C8C(=C(C(=CC9=C(C(=C(N9)C=C1C(=C(C(=CC(=C6C)N7)N1)C(C)O)C)C)CCC(=O)O)N8)CCC(=O)O)C)N4)C)C(C)O)C)CCC(=O)O)CCC(=O)O	MXIZFDNBUCQKBP-JUFVCXMFSA-N	No	5.9	1182.579	0
57004235	BDBM37536			C22H24N2O9	CC1(C2C(C3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O)O	TUEWQXNXQFRUTK-NWGWHKHOSA-N	No	-0.6	460.148	0
57417226	SCHEMBL37450			C37H42F2N8O4	CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F	RAGOYPUPXAKGKH-IGDKMDNBSA-N	No	4.6	700.33	0
57417318	NA			C17H14O4	CC1=C(C=C2C(=C1)C(=O)C3=C(O2)C(=CC=C3)CC(=O)O)C	RJPBYJUPYRPMHU-UHFFFAOYSA-N	No	3.2	282.089	0
57459987	Peroxide, bis(trichloromethyl)			C2Cl6O2	C(OOC(Cl)(Cl)Cl)(Cl)(Cl)Cl	NDHYXZCDTGNTSM-UHFFFAOYSA-N	No	4	267.8	0
57264712	NA			C30H26O13	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O	DVGGLGXQSFURLP-CSWBXRPZSA-N	No	2.5	594.137	0
57008713	NA			C23H29F3O6	C1CC(C(C1O)CC=CCCCC(=O)O)(C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O	ZZNIJDCHUCKCFM-UHFFFAOYSA-N	No	2.8	458.192	0
57033204	NA			C22H38O5	CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O	OJLOPKGSLYJEMD-DBQGFPOUSA-N	No	3.7	382.272	0
57047586	NA			C13H22O2	CCCCCCCCCC1=COC=CO1	BDVCMMVBROFFAU-UHFFFAOYSA-N	No	4.6	210.162	0
57089479	NA			C14H12N6O	CC1CC(=O)NN=C1C2=CC=C(C=C2)N=NC(C#N)C#N	SGKFFAIHVIVNPB-SECBINFHSA-N	No	1.5	280.107	0
57024517	NA			C21H39NO6	CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O	ZZIKIHCNFWXKDY-SBHAEUEKSA-N	No	-0.1	401.278	0
57322789	NA			C49H75NO13	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C	CXEGAUYXQAKHKJ-WGKDHYQISA-N	No	4.1	885.524	0
57104964	SCHEMBL2520999			C9H12ClN3O4	C1C(C(OC1N2C=C(C(=NC2=O)N)Cl)CO)O	NGGRGTWYSXYVDK-JXBXZBNISA-N	No	-0.9	261.052	0
57069829	SCHEMBL164884			C9H14N4O5	C(C1C(C(C(O1)C2=NC(=C(N2)C(=O)N)N)O)O)O	ZTTODOAGUDGDQH-HYVCQBOXSA-N	No	-2.3	258.096	0
57005524	NA			C14H27N4O11P2+	C[N+](C)(C)CCOP(=O)(OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)OP(=O)(O)O	RMOSPTYKMVGFJG-JAZANYERSA-O	No	-3.9	489.115	1
57283219	NA			C9H19N3S	CCCCCCCCCSN=[N+]=[N-]	DWSCKFBUVUUMFM-UHFFFAOYSA-N	No	5.7	201.13	0
57079521	VASOTOCIN			C43H67N15O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	OXDZADMCOWPSOC-DNACAAMISA-N	No	-5.1	1049.454	0
57239676	SCHEMBL1820216			C13H15NOS	CC1=C(SCN1CC(=O)C2=CC=CC=C2)C	FFELZJZEHUFDMF-UHFFFAOYSA-N	No	3.2	233.087	0
57319681	NA			C48H93NO12S	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O)O	QTTLKKFUOJQIRB-DAMRGSDPSA-N	No	14.5	907.642	0
57105134	NA			C8H9NO4S	CC(=O)C(C(=O)S)N1C(=CC=C1O)O	KAGAEIAFIPPCDQ-UHFFFAOYSA-N	No	0.8	215.025	0
57139791	SCHEMBL7321557			C13H18N6O5	CC(C(=O)N)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	QAKSFDPLXFLSOB-VVHGEHLTSA-N	No	-2.5	338.134	0
57182275	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-NQSNVJSVSA-N	No	4.1	874.508	0
57136959	SCHEMBL699839			C42H72O35	C1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)O)CO)CO)CO)CO)CO)CO)CO	BYWGVJADQFPNOI-UHFFFAOYSA-N	No	-15	1136.385	0
57287447	NA			C51H76O14	CC1CC(=C)C2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)OC1C8CCCCC8	JZAFTMLYSLOFMR-UHFFFAOYSA-N	No	4.6	912.524	0
57005869	SCHEMBL124604			C25H34O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(O)OCCC3=CC(=C(C=C3)O)O	AKROMOGAQVORMZ-IKXIEUJZSA-N	No	-0.6	542.2	0
57184418	ZINC53682947			C41H44N4O8	CC1=C(C2=CC3=C(C(=C(N3)C=C4C5(C(C(=CC=C5C(=CC6=C(C(=C(N6)C=C1N2)C=C)C)N4)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)CCC(=O)O	DPAWOJPGHLIGFM-ZSFNYQMMSA-N	No	5.2	720.316	0
57068419	SCHEMBL2818			C11H16N4O4	C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O	FPVKHBSQESCIEP-HXFLIBJXSA-N	No	-2.1	268.117	0
57027503	NA			C14H22N4	CCCCCCCCCN1C=NC2=CN=CN=C21	IEXOEQIFRLSODX-UHFFFAOYSA-N	No	3.9	246.184	0
57238806	SCHEMBL98005			C9H11FN2O5	CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O	ZWAOHEXOSAUJHY-JGGVSSGJSA-N	No	-1.7	246.065	0
57138572	Vitamin K-d7 (5,6,7,8-d4, 2-methyl-d3)			C31H46O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C	MBWXNTAXLNYFJB-DNQXCXABSA-N	No	10.9	450.35	0
57293064	SCHEMBL33564			C10H15N5	CCN(CC)C1=NC2=NC=NN2C=C1C	BZRDIUOANJMDDZ-UHFFFAOYSA-N	No	1.7	205.133	0
57431463	SCHEMBL353439			C10H23N2O2S+	C[N+](C)(C)CCOC(=O)C(CCSC)N	MHKXYKMQSTUWFM-VIFPVBQESA-N	No	0.3	235.148	1
57043712	NA			C79H131N31O24S4	CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)C(C)O)CCC(=O)O)C)CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC4=CN=CN4)C(=O)N)CCCNC(=N)N)CCCNC(=N)N	YVIIHEKJCKCXOB-KXDHCBJISA-N	No	-13.4	2025.887	0
57057249	NA			C30H38O5	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)OCC(=O)C3=CC=CC=C3)C2)O)O	CZUMMMDKQYRZDP-HAWAIOCWSA-N	No	4.5	478.272	0
57017735	SCHEMBL542973			C59H89N19O13S	C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	QURWXBZNHXJZBE-SVMZOQBMSA-N	No	-6.4	1303.661	0
57109040	SCHEMBL140597			C9H11BrN2O5	C1C(C(OC1N2C=CC(=O)NC2=O)COBr)O	LWNZZNWLOLNQFY-SXSZQIEUSA-N	No	-0.7	305.985	0
57244632	Atracurium, (1S,2R,1'S,2'R)-(+/-)-			C53H72N2O12+2	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	YXSLJKQTIDHPOT-PEZCJLBTSA-N	No	7.9	928.509	2
57183107	SCHEMBL4866497			C14H17N3O9	CC(=O)OCC1C(C(C(O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C	QQOBRRFOVWGIMD-ZIUBGBMXSA-N	No	-0.2	371.096	0
57313596	NA			C24H32N4O2S	C1CCC2=C(N(C(=C2C1)O)CCCCN3CCN(CC3)C4=NSCC5=CC=CC=C54)O	WUADLENMLSRQGB-UHFFFAOYSA-N	No	3.7	440.225	0
57321499	SCHEMBL22520			C55H75N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	XLXSAKCOAKORKW-FFMCIKOZSA-N	No	-2.4	1181.573	0
57299076	SCHEMBL76683			C9H15N2O15P3	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	PGAVKCOVUIYSFO-VEPOLHSPSA-N	No	-5.8	483.969	0
57136707	SCHEMBL854555			C63H110O19	CCC(C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCC1=CC=C(C=C1)OC2C(C(C(C(O2)C)O)OC)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)COC)O)OC)O)OC)OC)OC(=O)C)OC(=O)C)OC	YQPBPXDCIUIYRV-GQDWNBGXSA-N	No	11.8	1170.764	0
57065933	(24r)-24-ethyl-5alpha-cholesta-7,22-dien-3beta-ol			C29H48O	CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	JZVFJDZBLUFKCA-XCFYOIDPSA-N	No	8.3	412.371	0
57172079	SCHEMBL28529			C5H4N4S	C1=C2C(=NC=N1)N(C=N2)S	VWACIWPLTBOXGD-UHFFFAOYSA-N	No	0.6	152.016	0
57149109	NA			C20H24N2O6	CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OCC(C)C)C	CMRUBVBRILWITQ-UHUGOGIASA-N	No	3.2	388.163	0
57109322	NA			C6H10O2	C=CCOC=CCO	MQPSYCCKBCCXBD-UHFFFAOYSA-N	No	0.5	114.068	0
57461328	SCHEMBL2442844			C7H12N2O4	C(CC(=O)O)C(C(=O)CC(=O)N)N	DQEJPQIWQXJZEB-BYPYZUCNSA-N	No	-4.3	188.08	0
57117436	NA			C17H21NO3S	CC1(CCCCC1)COC2=CC=CC(=C2)C3=C(NC(=O)S3)O	AHIWRJZVLRWLRB-UHFFFAOYSA-N	No	4.5	319.124	0
57064606	SCHEMBL145973			C9H14N4O6	C1=NC(=C(N1OC2C(C(C(O2)CO)O)O)N)C(=O)N	XBCNSMSXIDLRDD-UUOKFMHZSA-N	No	-1.7	274.091	0
57459448	SCHEMBL4897063			C33H41N3O10S2	CC1=NC(=CS1)COC2=CC=C(C=C2)CC(C(CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)OCO4)O)N(C5COC6C5CCO6)C(=O)O	QAQXCDNJCIUYBF-BAVNHPSISA-N	No	4.2	703.223	0
57191410	SCHEMBL440926			C10H12BrN5O4	C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)CO)O)O)Br	VJUPMOPLUQHMLE-VKJDSPIKSA-N	No	0	345.007	0
57254776	NA			C15H12O8	C1=C(C=C(C(=C1O)O)O)C2C(=O)C(C3=C(C=C(C=C3O2)O)O)O	AWMNMVKFFWMAAM-WUJWULDRSA-N	No	0.8	320.053	0
57022376	NA			C23H31NO3	CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(CCC34)N=O	SHUKQGIGCAITKX-QXCLWUJDSA-N	No	3.9	369.23	0
57180004	NA			C5H4O	C(=O)C12C3C1C23	OSQMDGHQCVGMSU-UHFFFAOYSA-N	No	-0.4	80.026	0
57014730	NA			C6H12N3OP	CC=NP(=O)(N=CC)N=CC	WESSQDRCLJDNAF-UHFFFAOYSA-N	No	-0.7	173.072	0
57007829	NA			C287H440N80O110S6	CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)N6CCCC6C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC7=CN=CN7)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)N9CCCC9C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C	XYWBJDRHGNULKG-UHFFFAOYSA-N	No	-40.1	6961.972	0
57248046	NA			C9H6F3N3O	C1=CC(=CC=C1N=NCC#N)OC(F)(F)F	BKGIYKYQAIOWSK-UHFFFAOYSA-N	No	3.1	229.046	0
57245115	NA			C22H24N2O8	CC1(C2CC3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O	MUHBBHLZPHKTTR-TXLQAEIISA-N	No	0.4	444.153	0
57106630	SCHEMBL195251			C10H15N5O10P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O	XTWYTFMLZFPYCI-DGPXGRDGSA-N	No	-4.6	427.029	0
57314933	NA			C45H76O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	NAACPBBQTFFYQB-HKNDNLKHSA-N	No	15.9	648.585	0
57156195	NA			C15H21NO6	CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O	VZFRNCSOCOPNDB-KQXIARHKSA-N	No	-1.3	311.137	0
57323070	BDBM50198309			C14H16N2O3S	CCOC(=O)C1C(NC(=S)N=C1C)C2=CC(=CC=C2)O	PSKVISJISBFCKP-KIYNQFGBSA-N	No	1.7	292.088	0
57320882	NA			C58H80N2O14+2	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C	ILVYCEVXHALBSC-OIJCPOGYSA-N	No	8.7	1028.561	2
57020241	NA			C24H21N5O6	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OC3C(OC(C3O)N4C=NC5=C4N=CN=C5N)CO	UKRZSIDKTBMBEG-SKGVNOBPSA-N	No	2	475.149	0
57284390	SCHEMBL1287861			C19H26O2	CC12CCC3C(C1CCC2=O)CCC4C3(C=CC(=O)C4)C	WJIQCDPCDVWDDE-QSKCSDPJSA-N	No	3.6	286.193	0
57048873	2,2'-Bityrosine			C18H20N2O6	C1=CC(=C(C=C1O)C2=C(C=CC(=C2)O)CC(C(=O)O)N)CC(C(=O)O)N	OATISRNHOQFGBN-HOTGVXAUSA-N	No	-3.8	360.132	0
57100296	SCHEMBL122621			C42H65N11O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)C(C)O	ZDRRIRUAESZNIH-MABNJPPRSA-N	No	-1.5	979.426	0
57280286	NA			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C=NOCC3=CC=CO3)COC(=O)N	MVDPSTLQRLPLAH-UHFFFAOYSA-N	No	0.4	510.106	0
57203274	SCHEMBL1606668			C9H13NO6	CC(=O)OC(=O)CCC(C(=O)OC(=O)C)N	WXTNYUCRVLGGNF-ZETCQYMHSA-N	No	-1	231.074	0
57044464	NA			C38H69NO18	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)NC(=O)C)O	HFQKBOPMAOTAIR-YIYNNVCCSA-N	No	-0.3	827.451	0
57152206	NA			C8H7O3S-	C1=CC=C(C=C1)C=COS(=O)[O-]	XEAYZVYAAFDJNM-UHFFFAOYSA-M	No	1.3	183.012	-1
57163409	NA			C8H6ClN3	C1=CC(=CC(=C1)Cl)N=NCC#N	XVTLPQGMWBYWHF-UHFFFAOYSA-N	No	2.8	179.025	0
57225002	SCHEMBL146146			C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-HQCJGBKSSA-N	No	4.2	292.24	0
57192818	SCHEMBL472609			C15H20ClN5O4	C1CCC(C1)NC2=NC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)Cl	XSMYYYQVWPZWIZ-BUTJNPDOSA-N	No	1.8	369.12	0
57050002	SCHEMBL23949			C24H32N8O2S2+2	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOOCCC3=C([N+](=CS3)CC4=CN=C(N=C4N)C)C	HJUHGCPUXQKJPR-UHFFFAOYSA-N	No	3.1	528.209	2
57113539	NA			C2H7NO4P+	C(C(=O)N)[P+](O)(O)O	UJTDYXXMJAUQKW-UHFFFAOYSA-O	No	-2.6	140.011	1
57104771	SCHEMBL101382			C11H15N5O3S	CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	WUUGFSXJNOTRMR-VTFQDDHLSA-N	No	-0.3	297.09	0
57417266	SCHEMBL28475			C52H88N10O15	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	JYIKNQVWKBUSNH-UKHGEVIISA-N	No	0.3	1092.643	0
57404266	CHEMBL2024187			C17H14F3N3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=C(C=C3)C(F)(F)F	VXXCSKWYAZTBDG-UHFFFAOYSA-N	No	2.7	381.076	0
57153643	NA			C13H27NO2	CCCCCCCCC(=O)ON(CC)CC	IDYGGXFJNBYPCO-UHFFFAOYSA-N	No	4.6	229.204	0
57300161	Fulvestrant R enantiomer			C32H47F5O3S	CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F	VWUXBMIQPBEWFH-CIAKRVSBSA-N	No	9.2	606.317	0
57166216	SCHEMBL669658			C2H8N2O3P+	C(N)O[P+](=O)OCN	FRYRVESUIKTBAF-UHFFFAOYSA-N	No	-1.7	139.027	1
57282044	SCHEMBL30857			C28H37N5O7	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	URLZCHNOLZSCCA-ZRBLBEILSA-N	No	-2.3	555.269	0
57009944	SCHEMBL344252			C8H14N2O5S	C(CC(=O)OC(=O)C(CS)N)C(C(=O)O)N	IMWRWHDOCPANDP-WHFBIAKZSA-N	No	-4	250.062	0
57225351	SCHEMBL1469772			C9H11ClN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)Cl)CO)O	NJCXGFKPQSFZIB-BYRXKDITSA-N	No	-0.7	262.036	0
57459883	NA			C18H21NO6	COC1=CC2=C(C=C1)C=C(C=C2)C(CCCCCO[N+](=O)[O-])C(=O)O	RNZNUVDIVQDHOZ-KRWDZBQOSA-N	No	4.7	347.137	0
57222566	CHEMBL456066			C22H23ClN2O8	CC1(C2CC3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C(C=CC(=C41)Cl)O)O)C(=O)N)N(C)C)O	RNPLSXLZRGPQCU-WYOUFOJNSA-N	No	1	478.114	0
57175026	SCHEMBL530047			C6H12F2N2O2	C(CC(C(=O)OC(F)F)N)CN	OFMDOZGQMCCSKT-SCSAIBSYSA-N	No	0	182.087	0
57196464	SCHEMBL17229			C9H11FN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O	ODKNJVUHOIMIIZ-BYRXKDITSA-N	No	-1.2	246.065	0
57000807	SCHEMBL188741			C10H13N4O9P	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O	DCTLYFZHFGENCW-RRCUJYCMSA-N	No	-4	364.042	0
57495760	SCHEMBL2788929			C9H10F2N2O5	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F	FIRDBEQIJQERSE-GUJSIPDISA-N	No	-1.3	264.056	0
57241187	SCHEMBL590636			C13H19ClN2O	CCCN(C(C)C(=O)NC1=CC=CC=C1C)Cl	IMUUNTKNXXJZSE-UHFFFAOYSA-N	No	3.2	254.119	0
57073214	SCHEMBL855541			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC(C(C4)O)O)C)C	BPPBJKQZMCOLIP-KFRLVQTKSA-N	No	7.6	402.35	0
57195221	SCHEMBL1850778			C38H54O4	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CC(C34C)C5(CCC6C5(CCC7C6CCC8=CC(=O)CCC78C)C)O	FUTLHNUBEUGKHY-QUBHNVJGSA-N	No	6.1	574.402	0
57466939	GTPL7766			C22H16ClFN6O	CC1(C2=C(C=CC(=C2)C3=CC(=C(C=C3)F)Cl)N(C1=O)C4=NC=NN4)CC5=CN=CN=C5	OABSWPUPIHULMQ-JOCHJYFZSA-N	No	3.9	434.106	0
57226123	NA			C27H29N3O6	CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC3CCN(C3)CC4=CC=CC=C4)C	XHEATHCDTLUVIM-MFXHTCIWSA-N	No	3.6	491.206	0
57291270	NA			C9H11NO6	COC(=O)CCC(=O)ON1C(=CC=C1O)O	KRYFJCILYSCSFN-UHFFFAOYSA-N	No	0.6	229.059	0
57466133	SCHEMBL6001323			C46H62O14	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)CC(C34C)OC(=O)CCC(=O)OC5CC(=O)C=C6C5(C7C(CC6)C8CCC(C8(CC7O)C)(C(=O)CO)O)C)O	ASCTYONYIQJIOL-SBOVJLNDSA-N	No	2.1	838.414	0
57175846	NA			C69H81NO15	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)C(=O)OC3CC4(C(C5C(C(CC6C5(CO6)OC(=O)C)O)(C(=O)C(C(=C3C)C4(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O	LRCZQSDQZJBHAF-NDMUINRISA-N	No	9.5	1163.561	0
57226405	BDBM86309			C37H50N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=CC(=C8O)C)O	HIQYFEBMHDFUID-UHFFFAOYSA-N	No	2.4	682.347	0
57301111	SCHEMBL104095			C10H12ClN5O4	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)Cl	BIXYYZIIJIXVFW-VKJDSPIKSA-N	No	-0.1	301.058	0
57182657	NA			C2H3N4+	C[C+]1N=NN=N1	ZFWIOAMMWYIJEG-UHFFFAOYSA-N	No	1.2	83.036	1
57248070	SCHEMBL4333			C23H31N3O4S2	CC(C)CC(C(CSC1=CC=CS1)C(=O)NO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC	XFILPEOLDIKJHX-GUDVDZBRSA-N	No	3.5	477.176	0
57222038	SCHEMBL2122693			C44H60O12	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)CC(C34C)CC(=O)OC5CC(=O)C=C6C5(C7C(CC6)C8CCC(C8(CC7O)C)(C(=O)CO)O)C)O	PJUMLRQKQLAPFD-DROLYNLHSA-N	No	2.4	780.408	0
57283252	SCHEMBL4346976			C11H7NO4S	C1=CSC(=C1)C2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O	DFJFLDKDZCUUMK-UHFFFAOYSA-N	No	2.6	249.01	0
57249447	SCHEMBL2313876			C19H26O3	CC12CCC(=O)C(=O)C1CCC3C2CCC4(C3CCC4=O)C	ZMEULISFKSVRLQ-YYMBHICASA-N	No	2.6	302.188	0
57144970	NA			C35H58O12	CCCCCC(C1C(CC(CC(CC(CC(CC(C(C(C=C(C=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O)O	KWUKKSWOAVTOSE-UHFFFAOYSA-N	No	2.2	670.393	0
57202700	NA			C22H36O2	CCCCC=CCC=CCC=CCC=CCCCCC(=O)OCC	SLEJFKNPWCLYIR-UHFFFAOYSA-N	No	7	332.272	0
57000764	NA			C45H80O	CCCCCCCCC=CCCCCCCCCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	GHVGZBRESGTIJT-BZGYQLEMSA-N	No	17	636.621	0
57086686	SCHEMBL517637			C23H32O4	CCCCC(=O)OC1=C2C3CCC4(C(C3CCC2=CC(=C1)O)CCC4O)C	WBDLOFNMMJEGBW-OMXSJVDPSA-N	No	5.1	372.23	0
57255214	SCHEMBL4323075			C21H29FO5	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F	AAXVEMMRQDVLJB-WLNOOPTGSA-N	No	1.7	380.2	0
57253465	SCHEMBL1716212			C23H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4(C5=COC=C5)O)O)C)O	AEAPORIZZWBIEX-RMWAXKDQSA-N	No	3.3	374.246	0
57253012	NA			C3H8N3O3S-	C(COS(=O)[O-])N=C(N)N	CDPRVZXIEKOSRU-UHFFFAOYSA-M	No	-2.2	166.029	-1
57323738	NA			C36H41N3O6	CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)(C)CN(C)CCC(C3=CC=CC=C3)C4=CC=CC=C4)C	BOBSCVBDSYZWIW-NFCCVXSLSA-N	No	6.3	611.3	0
57094437	NA			C43H49O23+	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O	BXEZTCOKOLHMKY-ABWSONMJSA-O	No	NA	933.266	1
57028990	SCHEMBL142623			C9H13N3O6	C1=CN(C(=O)N=C1N)OC2C(C(C(O2)CO)O)O	QYVZUVDUGVPFFK-CCXZUQQUSA-N	No	-2.6	259.08	0
57028941	SCHEMBL652922			C10H14N4O2	CC(C)CN1C=NC2=C1N(C(=O)NC2=O)C	YYTQUJLEKZIBPA-UHFFFAOYSA-N	No	0.7	222.112	0
57148585	SCHEMBL194515			C21H40N8O6	CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N)O	IESDGNYHXIOKRW-GVNIGQRWSA-N	No	-7	500.307	0
57215858	NA			C28H46O	CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O	ILYCWAKSDCYMBB-QHOORVTFSA-N	No	7.7	398.355	0
57325525	NA			C18H17N3O4	CC1=C(C=CC(=C1)N2C(=O)OC(=N2)OC)NC(=O)CC3=CC=CC=C3	TYRSXXKVBQHZIC-UHFFFAOYSA-N	No	3.1	339.122	0
57175162	NA			C53H67N9O10S	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	WTHRRGMBUAHGNI-ZBMXDCHNSA-N	No	4.2	1021.473	0
57463361	SCHEMBL2131227			C25H41NO2	CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C	DMZCCFMMPHJWQY-GXXBFKNTSA-N	No	4.5	387.314	0
57047239	NA			C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-WKMLFJHASA-N	No	4.3	412.298	0
57196457	NA			C11H13N3S	C1CNNCC=C2CC=CC3=C2N=C1S3	AJWQDODUYSIOKC-UHFFFAOYSA-N	No	1.4	219.083	0
57247885	SCHEMBL399314			C9H14N2O6	C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	ZPTBLXKRQACLCR-VEPOLHSPSA-N	No	-2.1	246.085	0
57035890	SCHEMBL10072104			C5H10O4	C(COCC(=O)CO)O	ZSYOLLAXYOSTMH-UHFFFAOYSA-N	No	-1.5	134.058	0
57168050	SCHEMBL222937			C8H17NO2	CCCCCCCC(=O)ON	GWCQSPUAEOPDKF-UHFFFAOYSA-N	No	2.6	159.126	0
57037652	SCHEMBL247788			C16H14BO2	[B](OC1=CC=C(C=C1)C=C)OC2=CC=C(C=C2)C=C	ATFBNLZBUUVBBA-UHFFFAOYSA-N	No	NA	249.109	0
57309637	SCHEMBL10766543			C13H18N6O4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CCCC(=O)N)O)O	GECUAPJGZGRXSE-ZYZAPTCBSA-N	No	-1.4	322.139	0
57032595	SCHEMBL468214			C10H16N5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	ZKHQWZAMYRWXGA-DGPXGRDGSA-N	No	-5.7	506.996	0
57125363	ZINOSTATIN			C35H35NO12	CC1C(C(C(C(O1)OC2C3CC#CC4C(O4)(C#CC3=CC2OC(=O)C5=C(C=CC6=C(C=C(C=C65)OC)C)O)C7COC(=O)O7)NC)O)O	BLXZMHNVKCEIJX-LTZUVELHSA-N	No	2.3	661.216	0
57316938	NA			C16H9Cl5O6	C1=CC(=C(C=C1Cl)Cl)OC(C(C(=O)O)OC2=CC(=C(C=C2Cl)Cl)Cl)C(=O)O	ROQOKGDVKCKXEQ-UHFFFAOYSA-N	No	6	473.881	0
57273709	SCHEMBL27502			C19H30O2	CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C	QADHLRWLCPCEKT-CZOWWEJRSA-N	No	3.5	290.225	0
57151462	NA			C5H10O7P+	C(C1C(C(=O)C(O1)[P+](O)(O)O)O)O	QKOXUHHSESZMDA-BSNSRCFLSA-N	No	-2.1	213.016	1
57074979	NA			C21H18Cl2N3O6S3-	C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)Cl)N(C4=CC=C(S4)Cl)S(=O)[O-]	VTFUMKFJFHYRHR-UHFFFAOYSA-M	No	3.8	573.973	-1
57274391	NA			C6H12O6	C(C(C(C(=O)C(CO)O)O)O)O	DWJZKGYQNOQQEZ-KSFOROOFSA-N	No	-3.3	180.063	0
57292610	SCHEMBL1730668			C20H27NO3	CC12CCC3C(C1CCC2O)CCC45C3(CC(C(=O)C4O5)C#N)C	RLQVKDVIBJCQGE-KOVMVTKOSA-N	No	2.8	329.199	0
57110155	SCHEMBL13666216			C2H6NO2P	C(C(=O)N)PO	SFNKRCOROVZSAW-UHFFFAOYSA-N	No	-1.6	107.014	0
57398544	CHEMBL1963247			C13H15F3N6O2	CC1=C(N=C(N=C1NCCCN2C=CN=C2[N+](=O)[O-])C(F)(F)F)C	KIAYZSZGDQXIDI-UHFFFAOYSA-N	No	2.4	344.121	0
57223985	SCHEMBL439799			C10H13N5O4	C1C(C(OC1N2C3=C(C(=NC=N3)N)NC2=O)CO)O	NDWAUKFSFFRGLF-YSLANXFLSA-N	No	-1.5	267.097	0
57200020	NA			C30H46O3	CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	LVLLALCJVJNGQQ-XKTJFTDLSA-N	No	5.8	454.345	0
57048790	NA			C7H13N2+	C1CC[C+](CC1)C(=N)N	JMPLZFZRRYTCQE-UHFFFAOYSA-N	No	1.3	125.108	1
57318986	SCHEMBL973436			C9H12FN2O8P	C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O	HFEKDTCAMMOLQP-BYRXKDITSA-N	No	-2.8	326.032	0
57349743	N-Arachidonoyl-L-Alanine			C23H37NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)C(=O)O	ZECSOKFEQQDUCP-NRFANRHFSA-N	No	6	375.277	0
57418899	NA			C12H17NO2	CC(CCCN)C1OC2=CC=CC=C2O1	KKLCDNOPDYZEDX-UHFFFAOYSA-N	No	2.4	207.126	0
57129391	SCHEMBL12825			C34H36F3NO13	CCCCC(=O)OCC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O	ZOCKGBMQLCSHFP-HVNHOQDYSA-N	No	4	723.214	0
57288773	phenylacetyl glutaminate			C13H16N2O4	C1=CC=C(C=C1)CC(=O)OC(=O)C(CCC(=O)N)N	IHFRBIZNQISAFK-JTQLQIEISA-N	No	-0.2	264.111	0
57003134	SCHEMBL2991847			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1OC)O)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	FGEQLIZIOKTHQM-UHFFFAOYSA-N	No	-0.1	631.299	0
57111364	SCHEMBL2200951			C10H6N8O4	C1=NC2=C(N1N3C=NC4=C3NC(=O)NC4=O)NC(=O)NC2=O	LLFQXBCTHVBLEI-UHFFFAOYSA-N	No	-1.4	302.051	0
57058085	SCHEMBL22519			C66H83N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	RWHUEXWOYVBUCI-LFYGEBRHSA-N	No	0.8	1321.636	0
57002623	SCHEMBL568786			C11H7N5O4	C1=CC(=CN=C1)C(=O)ON2C=NC3=C2NC(=O)NC3=O	RTUPAQBCUJORTM-UHFFFAOYSA-N	No	0	273.05	0
57109407	SCHEMBL74102			C26H50O2	CC(C)CCCC(C)CCCC(C)CCCC1(CCC2CC(CCC2O1)O)C	DJGFEXXDUUDLEK-UHFFFAOYSA-N	No	8.8	394.381	0
57232351	NA			C24H19N5	C1=CC2=CC3=CC=C(N3)C=C4C=CC(=C5C=CC(=CC6=CC=C(N6)C=C1N2)N5)N4	QGXKBUPKKCWMMT-UHFFFAOYSA-N	No	5.6	377.164	0
57029228	SCHEMBL5303007			C19H24O3	CC12CC(=O)C3C(C1CCC2=O)CCC4C3(C=CC(=O)C4)C	NYLSQMMWVJMFFO-VAQKLCMBSA-N	No	2.2	300.173	0
57187666	63863-41-2			C30H34O4	C1=CC=C(C=C1)CCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCCC3=CC=CC=C3	HBIGWBXJOYRCDY-UHFFFAOYSA-N	No	8.6	458.246	0
57321256	NA			C24H18ClN2S+	CN1C2=CC=CC=C2SC1=CC3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)Cl	ANVACURYBSRUMC-UHFFFAOYSA-N	No	7.4	401.088	1
57063195	1-hydroxytestosterone			C19H28O3	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CC(C34C)O	LUWKGSHFDJJDAJ-SVKRVTKBSA-N	No	2.3	304.204	0
57323696	SCHEMBL43237			C35H49N11O9S2	C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N	CZKPOZZJODAYPZ-PUHDZGQXSA-N	No	-2.4	831.316	0
57110981	SCHEMBL618700			C19H26O3	CC12CC(C3C(C1CCC2=O)CCC4C3(C=CC(=O)C4)C)O	AFBIOJNOXGUTSP-NOVLYHABSA-N	No	2.5	302.188	0
57272631	SCHEMBL600846			C10H14N5O7PS	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=S)N	BPZXYEUJBFHASJ-VKJDSPIKSA-N	No	-2.8	379.035	0
57079286	NA			C44H76N2O13	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)C)CC=O)C)OC4CCC(C(O4)C)N(C)C	HQKJVXPZSGRXCT-QLVKFULMSA-N	No	3.5	840.535	0
57228456	NA			C15H18N4O5	CC1C(=N)C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4	KQKJUYQGYLQWCD-IDNAQHGASA-N	No	-0.2	334.128	0
57285035	SCHEMBL1534032			C8H14N2O5S	C(CC(=O)O)C(C(=O)OC(=O)C(CS)N)N	ANDRTDSFNRRDHQ-WHFBIAKZSA-N	No	-4	250.062	0
57206506	SCHEMBL15559528			C6H2N3O9S-	C1=C(C=C(C(=C1[N+](=O)[O-])OS(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	UFXYHJQFTOJNDL-UHFFFAOYSA-M	No	0.4	291.951	-1
57320831	Urodilatin		HMDB0042057	C145H234N52O44S3	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(C(C)O)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C	IUCCYQIEZNQWRS-UHFFFAOYSA-N	No	-17.1	3504.687	0
57339451	CHEMBL3359941			C46H52N8O6	COC(=O)NC(C1=CC=CC=C1)C(=O)N2CCCC2C3=NC=C(N3)C4CCC(CC4)C5=CC=C(C=C5)C6=CN=C(N6)C7CCCN7C(=O)C(C8=CC=CC=C8)NC(=O)OC	VCENZEHFDKRWOT-NJFGBXRCSA-N	No	5.9	812.401	0
57087626	NA			C21H34	CCC1CCC2C1(CCC3C2CCC4C3(C=CCC4)C)C	HOWBJCLELHJALU-WZBAXQLOSA-N	No	7.8	286.266	0
57175997	SCHEMBL33749			C2H6N4O4	C(=O)(N)NOONC(=O)N	RJFGAUKLUXNHGF-UHFFFAOYSA-N	No	-2	150.039	0
57110918	SCHEMBL724473			C7H16NO2+	C[N+](C)(C)CCOCC=O	ZTIBJPVDHCIHNQ-UHFFFAOYSA-N	No	-0.3	146.118	1
57353643	803712-67-6			C20H19N3O	CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C	CVCLJVVBHYOXDC-UHFFFAOYSA-N	No	3.3	317.153	0
57050853	Terreic acid (12)			C7H6O4	CC1=C(C2=C(O2)C(=C1O)O)O	KDDDKUDGIQOQGM-UHFFFAOYSA-N	No	-0.6	154.027	0
57283441	SCHEMBL5647			C10H14N4O2	CC(C)CN1C2=C(C(=O)NC1=O)N=CN2C	YXCDYYGEQLPJAZ-UHFFFAOYSA-N	No	0.7	222.112	0
57187046	NA			C11H12N2O2	CCNC1=NC(=C(O1)C2=CC=CC=C2)O	SMIJAWYJFPXOAT-UHFFFAOYSA-N	No	2.7	204.09	0
57015040	SCHEMBL145857			C16H23N5O4	C1CCC(CC1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SZBULDQSDUXAPJ-VHBSBENZSA-N	No	1.4	349.175	0
57494424	SCHEMBL16353099			C12H20NS+	C[N+](C)(C)CCSCC1=CC=CC=C1	SDEALGGOQMLUIS-UHFFFAOYSA-N	No	2.4	210.132	1
57202173	SCHEMBL98838			C14H15BrClNO6	C1=CC=C2C(=C1)C(=CN2)C3(C(C(OC(C3(O)Cl)(CO)Br)O)O)O	XCDASTAIWFNPGW-QNSTZXKLSA-N	No	0	406.977	0
57035481	SCHEMBL513448			C19H30O3	CC12CCC3C(C1CCC2O)C(C=C4C3(CCC(C4)O)C)O	OEVZKEVBDIDVOI-HVVBNRJFSA-N	No	2.4	306.219	0
57231721	SCHEMBL16755688			C9H11N5O4	C1C(C(OC1N2C=CC(=O)NC2=O)CO)N=[N+]=[N-]	ZSNNBSPEFVIUDS-SXSZQIEUSA-N	No	-0.3	253.081	0
57157766	SCHEMBL415155			C16H23N5	CC1=CC=C(C=C1)N2CN(C3=C(C2N)C=NN3)C(C)(C)C	NOEZOTVSPDWWTA-UHFFFAOYSA-N	No	2.7	285.195	0
57458870	SCHEMBL7232174			C17H11NO3	C1=CC=C2C(=C1)C3=C4C(C=CC=C4C2=O)C(C=C3)[N+](=O)[O-]	CLOQFOBDOMACMM-UHFFFAOYSA-N	No	2.8	277.074	0
57221851	NA			C27H43NO	CC1CCC2C(C3CCC4C5CCC6CCCCC6(C5CC4C3CN2C1)C)C=O	JKZSFTBILRGSLX-VXJXHDKXSA-N	No	7.3	397.334	0
57051497	ZINC78070024			C18H15NO8S2	C1=CC=NC(=C1)CC2=C(C=CC(=C2)C3=CC=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O	XQHAZHPORGRATP-UHFFFAOYSA-N	No	2.5	437.024	0
57120564	SCHEMBL3945904			C9H12N2O5	CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O	WUBAOANSQGKRHF-VEPOLHSPSA-N	No	-1.5	228.075	0
57287337	SCHEMBL15399964			CH3N2O2S2-	C(=S)(N)NS(=O)[O-]	OKQMCPGTBWFVFJ-UHFFFAOYSA-M	No	-0.9	138.964	-1
57132026	SCHEMBL169203			C9H14N4O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CN)O)O	JAPYDVOSULWTRJ-AYZDMWBASA-N	No	-2	242.102	0
57156935	NA			C25H33N3O3S2	CC(C)C=CC=CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)N)OC)OC	XKTFQMCPGMTBMD-UEXGIBASSA-N	No	4.8	487.196	0
57098251	ent-Idoxuridine			C9H11IN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O	XQFRJNBWHJMXHO-BYRXKDITSA-N	No	-1	353.971	0
57204840	SCHEMBL9424399			C12H15NO3	CC1(CC2=CC=COC2=C1N(C)C(=O)O)C	SETNBNQAXFTIRP-UHFFFAOYSA-N	No	1.6	221.105	0
57445226	SCHEMBL594774			C9H6F3N3O2	C1=CC(=CC=C1N(C(=O)C#N)N)OC(F)(F)F	WAQUEYKNSGETTO-UHFFFAOYSA-N	No	1.9	245.041	0
57234750	SCHEMBL1445604			C10H7N9S2	C1=NC(=S)C2=C(N1)N(C=N2)N3C=NC4=C3NC(=NC4=S)N	OQSZRSVVROWARH-UHFFFAOYSA-N	No	-0.3	317.027	0
57016125	5-dihydroxyhept-6-enoic acid			C7H12O4	C=CC(CCCC(=O)O)(O)O	VDXAJPMEBTVBFW-UHFFFAOYSA-N	No	-0.3	160.074	0
57164254	SCHEMBL888328			C9H13N2O8P	C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O	JSRLJPSBLDHEIO-SXSZQIEUSA-N	No	-3.3	308.041	0
57303581	SCHEMBL5032461			C10H11BrClN5O4	C(C1C(C(C(O1)N2C3=C(C(=NC(=N3)Cl)N)N=C2Br)O)O)O	DPNWTGGBFSBSLC-SWHFFLJSSA-N	No	0.1	378.968	0
57282528	NA			C39H37N5O6S2	C1CN(CCN1C2=CC=CC=C2)C(=O)C(CC3=C(C=C(C=C3)O)CS(=O)(=O)C4=CC=CC5=C4C=CN=C5)NCS(=O)(=O)C6=CC=CC7=C6C=CN=C7	NWKRLOSMGWDROQ-BHVANESWSA-N	No	4.7	735.219	0
57233913	SCHEMBL703733			C10H16N5O12P3	C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	SUYVUBYJARFZHO-JXBXZBNISA-N	No	-4.4	491.001	0
57233887	NA			C19H30	CC12CCC3C(C1CC=C2)CCC4C3(CCCC4)C	NXQOQNROJJFYCJ-HJGQTNOBSA-N	No	7.1	258.235	0
57460003	NA			C39H57NO12	CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)OC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O	VEPHOPLDBFLPDL-KVWSPMLQSA-N	No	1.1	731.388	0
57274349	SCHEMBL263893			C8H14N3O7P	C1=CN=C(N1)N(C2C(C(C(O2)CO)O)O)P(=O)(O)O	MUFBKKZKADRECW-RKEPMNIXSA-N	No	-2.6	295.057	0
57212115	SCHEMBL868473			C19H28O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C	RAJWOBJTTGJROA-QSKCSDPJSA-N	No	3.6	288.209	0
57260196	SCHEMBL20776114			C3H3F3O3	C(O)OC(=O)C(F)(F)F	MUPFKIIMKBIBEX-UHFFFAOYSA-N	No	0.2	144.003	0
57459022	AK322092			C25H27F4N3O3S	CC(C)(CC(C(=O)NC1(CC1)C#N)NC(C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)F	FWIVDMJALNEADT-UHFFFAOYSA-N	No	4.1	525.171	0
57079064	SCHEMBL23637			C12H22O5	CC(=C(C)C(=O)OCCC(CO)(CO)CO)C	KTLQSICXLDSWLC-UHFFFAOYSA-N	No	0.4	246.147	0
57262882	SCHEMBL3474052			C10H9N7O2	CC1=CN(C(=O)NC1=O)N2C=NC3=C2N=CN=C3N	XNKUEYOALKMIRE-UHFFFAOYSA-N	No	-0.6	259.082	0
57336812	CEP-33779			C24H26N6O2S	CN1CCN(CC1)C2=CC(=CC=C2)NC3=NN4C=CC=C(C4=N3)C5=CC=C(C=C5)S(=O)(=O)C	RFZKSQIFOZZIAQ-UHFFFAOYSA-N	No	3.4	462.184	0
57065746	4-Iodo-N-[2-[4-(4-methoxyphenyl)piperazino]ethyl]-N-(2-pyridinyl)benzamide			C25H27IN4O2	COC1=CC=C(C=C1)N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4=CC=C(C=C4)I	KJHDRVDENIZBPC-UHFFFAOYSA-N	No	4.5	542.118	0
57043098	SCHEMBL1408948			C5H13N3O2	C(CC(C(=O)ON)N)CN	DBIDDGMZGBDLHF-SCSAIBSYSA-N	No	-1.7	147.101	0
57127648	NA			C6H15NO4P+	C(CCC(=O)[P+](O)(O)O)CCN	IIRLJSMLGTZHGM-UHFFFAOYSA-N	No	-1.7	196.074	1
57461680	SCHEMBL3727497			C12H12BN2O2	[B](ONC1=CC=CC=C1)ONC2=CC=CC=C2	QOCYMYCPFOSCJQ-UHFFFAOYSA-N	No	NA	227.099	0
57098016	NA			C34H50N4O9S	CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	SUYRLXYYZQTJHF-SXUAGSCJSA-N	No	2.2	690.33	0
57085929	SCHEMBL5759			C10H13NO4S	CC1C(=O)N2C1(SCC(=C2C(=O)O)C)OC	UCKZMPLVLCKKMO-LHLIQPBNSA-N	No	0.2	243.057	0
57118766	112965-21-6			C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-KAOBTJPLSA-N	No	4.3	412.298	0
57312887	SCHEMBL221759			C14H19NO	CCCN1COC2C1CCC3=CC=CC=C23	VIQDZBPDHVTVTA-UHFFFAOYSA-N	No	2.9	217.147	0
57005395	SCHEMBL4011			C18H34N2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O	OJMMVQQUTAEWLP-ZLQVMIERSA-N	No	0.2	406.214	0
57082450	SCHEMBL516592			C21H30O5	CC12CCC3C(C1CCC2C(=O)C(O)(O)O)CCC4=CC(=O)CCC34C	MBJJLHWSFGHIAA-UDCWSGSHSA-N	No	1.9	362.209	0
57309116	37784-16-0			C10H16N2O3	C1CC(NC1)C(=O)N2CCCC2C(=O)O	RWCOTTLHDJWHRS-SFYZADRCSA-N	No	-2.3	212.116	0
57050857	L-Tyrosine, 2-nitro-			C9H10N2O5	C1=CC(=C(C=C1O)[N+](=O)[O-])CC(C(=O)O)N	RCZUDMZUWULMID-ZETCQYMHSA-N	No	-1.9	226.059	0
57032397	SCHEMBL788785			C10H12N4O2	CN1CN(C2=C1C(=O)NC(=O)N2C)CC#C	BJUPYONSNNOFQM-UHFFFAOYSA-N	No	-0.1	220.096	0
57085414	SCHEMBL547294			C21H28O4	CCC(=O)OC1=C2C3CCC4(C(C3CCC2=CC(=C1)O)CCC4O)C	JQMWFLSAVOSNEP-BPRFTHKLSA-N	No	4.2	344.199	0
57285300	SCHEMBL17637			C11H25N3O2	C(CCCNCCNCCN)CCC(=O)O	JLTJXRBXXZTIHB-UHFFFAOYSA-N	No	-2.7	231.195	0
57230725	SCHEMBL459771			C20H28N10O19P4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	BDMYWEVRWSAETB-UXZWBYQASA-N	No	-8.3	836.048	0
57260486	SCHEMBL240472			C10H11F3N2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O	VSQQQLOSPVPRAZ-BYRXKDITSA-N	No	-0.5	296.062	0
57256568	NA			C5H10N2O2S	CNC(=O)ONC(=C)SC	DMJXBQAZKJOJSI-UHFFFAOYSA-N	No	1.5	162.046	0
57002060	NA			C18H31N	CCCCCCCCCC1=CC=C(C=C1)CC(C)N	XBYWJVSFNJCKAA-MRXNPFEDSA-N	No	6.3	261.246	0
57106397	NA			C7H15O3S-	CCCCCCCOS(=O)[O-]	OFPAEAHZBMEPDC-UHFFFAOYSA-M	No	2.2	179.074	-1
57476947	SCHEMBL319890			C27H29NO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)NO)O	UJPJCVVDQUHJBV-JYZNYWJRSA-N	No	2.4	543.174	0
57282924	SCHEMBL65183			C9H18O3	CCCC(C(CC(=O)C)CO)O	UPTZMDHVFCCCHU-UHFFFAOYSA-N	No	0.1	174.126	0
57458936	Linaclotide			C59H79N15O21S6	CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)CNC(=O)C(NC2=O)C(C)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)C(=O)NC(CSSCC(C(=O)N3)N)C(=O)NC(C(=O)N5CCCC5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O	KXGCNMMJRFDFNR-UHFFFAOYSA-N	No	-6.8	1525.39	0
57278105	NA			C15H24O	CC(=CCCC1(C2CC3C1(C3C2)C)C)CO	PDEQKAVEYSOLJX-WRHSUISWSA-N	No	4	220.183	0
57002267	SCHEMBL3714789			C6H11NO4S	C(COC(=O)C(CS)N)C(=O)O	MFXVHSTZQAJRCS-BYPYZUCNSA-N	No	-3.3	193.041	0
57036910	NA			C4H2N5S+	C1=NC(=C2N=NN=N2)[S+]=C1	MTTTZWNDPLBRBS-UHFFFAOYSA-N	No	0.9	152.003	1
57240296	SCHEMBL851896			C16H26O5	CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)C	UOXVFQCRPDLSFN-SUJAAXHWSA-N	No	0.7	298.178	0
57062794	trihydroxy-4-pregnen-3-one			C21H32O4	CC12CCC3C(C1CCC2CC(O)(O)O)CCC4=CC(=O)CCC34C	PRHKXPQBVMVGOL-FCRAODNPSA-N	No	3	348.23	0
57175603	SCHEMBL13769444			C9H12N6O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(CO)N=[N+]=[N-])O)O	ODLGMSQBFONGNG-SFCRDCIYSA-N	No	-1.8	284.087	0
57217179	SCHEMBL2529148			C46H54O16	C1=CC(=CC(=C1)CC(=O)O)C2=C(C=CC(=C2)CCCCCCC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=CC=C5)CC(=O)O)OC6C(C(C(C(O6)CO)O)O)O	RYWCQJDEHXJHRI-XYCFMDCTSA-N	No	4.2	862.341	0
57064082	NA			C19H32	CC12CCCC1C3CCC4CCCCC4(C3CC2)C	QZLYKIGBANMMBK-HJGQTNOBSA-N	No	7.6	260.25	0
57257887	SCHEMBL23823			C16H21NO	C1CCC23CCNC(C2C1)CC4=C3C=C(C=C4)O	IYNWSQDZXMGGGI-GNHXQJIDSA-N	No	2.6	243.162	0
57066074	NA			C69H107N4O35P	CC1C(C(C(C(O1)OC2C(OC(C(C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)O)(C)O)OC(=O)N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C(C(C(C(O5)C(=O)NC6C(=O)CCC6=O)O)O)O	VYVNZUQWVOBOMH-ZLPAOQQDSA-N	No	-0.9	1582.645	0
57167052	Trestolone			C19H28O2	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)O	YSGQGNQWBLYHPE-XOGXAEGHSA-N	No	2.9	288.209	0
57002161	SCHEMBL2187854			C19H30O2	CC12CCC3C(C1CCC2O)CCC4C3(C=CC(C4)O)C	RZFGPAMUAXASRE-HQCJGBKSSA-N	No	4	290.225	0
57013803	NA			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-YDIHMWRKSA-N	No	0.6	1663.492	0
57271470	SCHEMBL37712			C35H44I6N6O15	CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I	NBQNWMBBSKPBAY-XSLAGTTESA-N	No	-3.4	1549.713	0
57468560	3,18-dihydroxystearic acid			C18H36O4	C(CCCCCCCC(CC(=O)O)O)CCCCCCCO	WDMZPXGZMRNVCD-UHFFFAOYSA-N	No	5.3	316.261	0
57120996	SCHEMBL5707660			C9H18N2O4S	CC(C(C(=O)OC(=O)C(CCSC)N)N)O	YALMZYFJCXHILL-VQVTYTSYSA-N	No	-1.1	250.099	0
57159260	SCHEMBL221085			C17H22O3	CC12CCC3C(C1CC(C2O)O)CC4=C3C=C(C=C4)O	ICGWILBEACJUIP-UHFFFAOYSA-N	No	1.9	274.157	0
57014952	SCHEMBL2298453			C17H20N4O5S	CCCN1C2=C(C(=O)N(C1=O)CCC)N=C(N2C3=CC=CC=C3)S(=O)(=O)O	HUOIKYSTYZLDQH-UHFFFAOYSA-N	No	2.1	392.115	0
57186892	SCHEMBL635241			C32H50O5	CC1CCC2(CCC3(C(=COC4C3(CCC5C4(CCC(C5(C)C)OC(=O)CCC(=O)O)C)C)C2C1)C)C	UMJGBXHQMIFRJS-UHFFFAOYSA-N	No	7.8	514.366	0
57189983	SCHEMBL7071783			C14H18BrN3OS	C1CCC(=CC1)CCN(C(=O)NC2=NC=C(C=C2)Br)S	TXVFAOBPTJSCBK-UHFFFAOYSA-N	No	3.6	355.035	0
57120737	SCHEMBL148676			C9H14FN2O15P3	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F	AREUQFTVCMGENT-LPXALLBHSA-N	No	-5.8	501.959	0
57178134	SCHEMBL343664			C12H18O2	C1C2CC3CC1CC(C2)(C3)C4OCO4	DJEWMXPDGQCURG-UHFFFAOYSA-N	No	2.9	194.131	0
57241151	SCHEMBL678679			C10H11Cl2NO3	CN(C)OC(=O)C1=C(C=CC(=C1OC)Cl)Cl	GMNWJJPKOFVSQE-UHFFFAOYSA-N	No	2.8	263.012	0
57295858	SCHEMBL1301994			C25H34O9	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)CC(C34C)OC(=O)CCC(=O)O)O	AKMWGTWRHDVQML-FRNRIGFRSA-N	No	0.6	478.22	0
57334582	[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl N-methylcarbamate			C12H16N6O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)NC)N=[N+]=[N-]	GCHWBKIOJGJTRE-DJLDLDEBSA-N	No	0.5	324.118	0
57228361	NA			C20H19N3O4S	CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC4=C(NC(=O)S4)O	RNMZCSRHMZKSFL-UHFFFAOYSA-N	No	3	397.11	0
57145059	NA			C11H8N8S2	CSC1=NC=NC2=C1N=CN2N3C=NC4=C3NC=NC4=S	VMKUMCCFCVKJJJ-UHFFFAOYSA-N	No	1.1	316.031	0
57121206	NA			C66H126O8	CCCCCCCCCCCCCCCCCCC=CCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)O)O)O)O	BVARSKHQNMUXIB-WELGITLXSA-N	No	25.2	1046.945	0
57245016	SCHEMBL2461486			C11H15N5O4S	CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	AJNDEAZTAFKOOO-DGPXGRDGSA-N	No	-0.2	313.084	0
57280722	NA			C136H210N40O31S	CC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC8=CN=CN8)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CO)N	ZOEFCCMDUURGSE-XWTFHMIISA-N	No	-7.9	2932.584	0
57000527	NA			C6H12O6	C(C(C(C(=O)C(CO)O)O)O)O	DWJZKGYQNOQQEZ-YZNZAMEGSA-N	No	-3.3	180.063	0
57340157	AB-NECA			C20H23N7O6	CCNC(=O)C(=O)NC1=NC2=C(C(=N1)NC3=CC=CC=C3)N=CN2C4C(C(C(O4)CO)O)O	ZLZSAUQLHYWSOL-HLFSEMCJSA-N	No	0.2	457.171	0
57404244	CHEMBL2023602			C23H21N3O3S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=CC=C3OCC4=CC=CC=C4	VJIBRKNLCGHCDU-UHFFFAOYSA-N	No	3.3	419.13	0
57112072	SCHEMBL180093			C21H36N8O7	CC(C)CC(C(=O)O)NC(=O)NCC(=O)NC(CCC(=O)N)(C1CCN=C(N1)N)C(=O)NC(C)C=O	LFSCJWGKBOSDAO-UHFFFAOYSA-N	No	-2.8	512.271	0
57059722	NA		HMDB0240271	C29H37N5O5	CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	MCGIZFOPUJLDEN-ZUQOLAOUSA-N	No	1.7	535.279	0
57223026	SCHEMBL18940918			C4H9NO4	C(C(C(=O)O)N)OCO	LUJPCZZFZVZUMK-VKHMYHEASA-N	No	-4.1	135.053	0
57304578	NA			C15H22O2	CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O	FEBNTWHYQKGEIQ-XAWKZAOJSA-N	No	3.2	234.162	0
57117573	SCHEMBL608687			C9H14N5OP	CC(CN1C=NC2=C1N=CN=C2N)OCP	RZVRUUYWPMZIOS-UHFFFAOYSA-N	No	-0.1	239.094	0
57023351	NA			C17H16O3	C1CC2=CC(=O)CCC2C3=CC4=C(C31)C=CC(=C4O)O	NGECODFNGFMLKX-UHFFFAOYSA-N	No	1.9	268.11	0
57449186	SCHEMBL2217185			C10H16N2O11P2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O	UJLXYODCHAELLY-SPDVFEMOSA-N	No	-3.9	402.023	0
57241574	4-Methoxy-17alpha-estradiol			C19H26O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4OC)O	BCWZIZLVBYHFES-IWCJLNLQSA-N	No	4	302.188	0
57248394	SCHEMBL18125738			C6H12O3	CC(C)(CO)C(=O)CO	VCLSUNMNDIKRMY-UHFFFAOYSA-N	No	-0.5	132.079	0
57173377	NA			C22H28O6	CC1=C(OC(=O)C=C1OC)C=CC=CC=CC(=CC2(C(C(CO2)(C)O)O)C)C	MBARFZWHJYGVSI-UHFFFAOYSA-N	No	2.2	388.189	0
57220197	NA			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-NUYVDRNKSA-N	No	3.7	461.335	0
57021622	SCHEMBL157330			C20H17ClN2O3	CC1=CC(=O)N2CC(=O)N(C3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl)C	PWAJCNITSBZRBL-FQEVSTJZSA-N	No	3	368.093	0
57079920	SCHEMBL261758			C8H6N2O2	C1=CC=C2C(=C1)C=NN2OC=O	DPQJFLGVRMTJQE-UHFFFAOYSA-N	No	1.8	162.043	0
57134641	SCHEMBL51777			C20H12O2	C1=CC=C2C(=C1)C=CC3=C2C=CC=C3C4=CC(=O)C=CC4=O	NXISRGOACTZYNU-UHFFFAOYSA-N	No	4.2	284.084	0
57033855	SCHEMBL236850			C15H22FN3O6	CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O	GAGWJHPBXLXJQN-JXDRLYBSSA-N	No	0.6	359.149	0
57084307	NA			C19H16N4	C1C2=CC=C(N2)C=C3C=CC(=CC4=CC=C(N4)C5=CC=C1N5)N3	VYXNBFYWUPUAHY-UHFFFAOYSA-N	No	3.2	300.137	0
57148722	NA			C30H50O5P+	CC(=CCCC(=CCCC(=CC(O)O[P+](=O)OC(C=C(C)CCC=C(C)CCC=C(C)C)O)C)C)C	CSBFUGGJGJUTFE-UHFFFAOYSA-N	No	9.3	521.34	1
57286675	SCHEMBL317204			C9H13N2O9P	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O	DJJCXFVJDGTHFX-VEPOLHSPSA-N	No	-3.6	324.036	0
57404263	CHEMBL2024174			C23H21N3O3S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=C(C=C3)OCC4=CC=CC=C4	INCPIBCWRJZYDM-UHFFFAOYSA-N	No	3.3	419.13	0
57391955	CHEMBL1928599			C21H14O6	COC(=O)C1=CC2=C(C=C1)OC3C2COC4=C3C(=O)C5=CC=CC=C5C4=O	KLKFLBXFVYHXGL-KUHUBIRLSA-N	No	2.6	362.079	0
4133	methyl salicylate	"C12305;D01087"	HMDB0034172	C8H8O3	COC(=O)C1=CC=CC=C1O	OSWPMRLSEDHDFF-UHFFFAOYSA-N	No	2.3	152.047	0
6213	Dimethyl sulfone	C11142	HMDB0004983	C2H6O2S	CS(=O)(=O)C	HHVIBTZHLRERCL-UHFFFAOYSA-N	No	-0.4	94.009	0
11449	Octane-2,3-dione		HMDB0031293	C8H14O2	CCCCCC(=O)C(=O)C	XCBBNTFYSLADTO-UHFFFAOYSA-N	No	1.5	142.099	0
5352481	5,6-Epoxy-beta-ionone		HMDB0034984	C13H20O2	CC(=O)C=CC12C(CCCC1(O2)C)(C)C	ZTJZJYUGOJYHCU-RMKNXTFCSA-N	No	2	208.146	0
77844	3,5-Dimethoxytoluene		HMDB0059853	C9H12O2	CC1=CC(=CC(=C1)OC)OC	RIZBLVRXRWHLFA-UHFFFAOYSA-N	No	2.2	152.084	0
7820	DIMETHYL SUCCINATE		HMDB0033837	C6H10O4	COC(=O)CCC(=O)OC	MUXOBHXGJLMRAB-UHFFFAOYSA-N	No	0.4	146.058	0
7583	Diphenyl oxide		HMDB0034446	C12H10O	C1=CC=C(C=C1)OC2=CC=CC=C2	USIUVYZYUHIAEV-UHFFFAOYSA-N	No	4.2	170.073	0
10927	Butyramide		HMDB0033870	C4H9NO	CCCC(=O)N	DNSISZSEWVHGLH-UHFFFAOYSA-N	No	-0.2	87.068	0
14242	DIMETHYL GLUTARATE			C7H12O4	COC(=O)CCCC(=O)OC	XTDYIOOONNVFMA-UHFFFAOYSA-N	No	0.6	160.074	0
10541	TRIMETHYL PHOSPHATE			C3H9O4P	COP(=O)(OC)OC	WVLBCYQITXONBZ-UHFFFAOYSA-N	No	-0.5	140.024	0
998	phenylacetaldehyde	C00601	HMDB0006236	C8H8O	C1=CC=C(C=C1)CC=O	DTUQWGWMVIHBKE-UHFFFAOYSA-N	No	1.8	120.058	0
16997	5-Ethyl-2(5H)-furanone			C6H8O2	CCC1C=CC(=O)O1	GOUILHYTHSOMQJ-UHFFFAOYSA-N	No	1.1	112.052	0
931	naphthalene	C00829	HMDB0029751	C10H8	C1=CC=C2C=CC=CC2=C1	UFWIBTONFRDIAS-UHFFFAOYSA-N	No	3.3	128.063	0
68154	2H-Pyran-2-one			C5H4O2	C1=CC(=O)OC=C1	ZPSJGADGUYYRKE-UHFFFAOYSA-N	No	0.8	96.021	0
8299	Hydroxyacetone	C05235	HMDB0006961	C3H6O2	CC(=O)CO	XLSMFKSTNGKWQX-UHFFFAOYSA-N	No	-0.7	74.037	0
16522	METHYL 3,4-DIMETHOXYBENZOATE			C10H12O4	COC1=C(C=C(C=C1)C(=O)OC)OC	BIGQPYZPEWAPBG-UHFFFAOYSA-N	No	1.9	196.074	0
6582	N-METHYLACETAMIDE			C3H7NO	CC(=O)NC	OHLUUHNLEMFGTQ-UHFFFAOYSA-N	No	-1.1	73.053	0
7747	METHYL CYANOACETATE			C4H5NO2	COC(=O)CC#N	ANGDWNBGPBMQHW-UHFFFAOYSA-N	No	-0.5	99.032	0
248	TRIMETHYL GLYCINE		HMDB0059606	C5H12NO2+	C[N+](C)(C)CC(=O)O	KWIUHFFTVRNATP-UHFFFAOYSA-O	No	-0.1	118.087	1
428827	dimethyl iminodiacetate			C6H11NO4	COC(=O)CNCC(=O)OC	VNYJDSJLCWDYJK-UHFFFAOYSA-N	No	-0.4	161.069	0
7060	2-METHYLQUINOLINE		HMDB0042004	C10H9N	CC1=NC2=CC=CC=C2C=C1	SMUQFGGVLNAIOZ-UHFFFAOYSA-N	No	2.6	143.073	0
7559	METHYL PHENYLACETATE		HMDB0032617	C9H10O2	COC(=O)CC1=CC=CC=C1	CRZQGDNQQAALAY-UHFFFAOYSA-N	No	1.8	150.068	0
69470	1-Cyclohexene-1-carboxylic acid	C12101		C7H10O2	C1CCC(=CC1)C(=O)O	NMEZJSDUZQOPFE-UHFFFAOYSA-N	No	1.7	126.068	0
121699	Methyl 3-oxopentanoate			C6H10O3	CCC(=O)CC(=O)OC	XJMIXEAZMCTAGH-UHFFFAOYSA-N	No	0.4	130.063	0
11686	DIMETHYLMALONIC ACID		HMDB0002001	C5H8O4	CC(C)(C(=O)O)C(=O)O	OREAFAJWWJHCOT-UHFFFAOYSA-N	No	0.4	132.042	0
11737	1,1-DIMETHYLUREA			C3H8N2O	CN(C)C(=O)N	YBBLOADPFWKNGS-UHFFFAOYSA-N	No	-0.8	88.064	0
460	guaiacol	"C01502;D00117;C15572"	HMDB0001398	C7H8O2	COC1=CC=CC=C1O	LHGVFZTZFXWLCP-UHFFFAOYSA-N	No	1.3	124.052	0
12329	Dimethyl adipate	C14570	HMDB0041606	C8H14O4	COC(=O)CCCCC(=O)OC	UDSFAEKRVUSQDD-UHFFFAOYSA-N	No	1	174.089	0
19165	3-Phenoxytoluene			C13H12O	CC1=CC(=CC=C1)OC2=CC=CC=C2	UDONPJKEOAWFGI-UHFFFAOYSA-N	No	3.7	184.089	0
11781	1-METHYLINDOLE			C9H9N	CN1C=CC2=CC=CC=C21	BLRHMMGNCXNXJL-UHFFFAOYSA-N	No	2.7	131.073	0
75024	Methyl 2-hydroxyisobutyrate			C5H10O3	CC(C)(C(=O)OC)O	XYVQFUJDGOBPQI-UHFFFAOYSA-N	No	0.1	118.063	0
12587	4-METHYLPENTANOIC ACID	C21399	HMDB0000689	C6H12O2	CC(C)CCC(=O)O	FGKJLKRYENPLQH-UHFFFAOYSA-N	No	1.4	116.084	0
74080	2-Methyleneglutaronitrile			C6H6N2	C=C(CCC#N)C#N	NGCJVMZXRCLPRQ-UHFFFAOYSA-N	No	0.5	106.053	0
11040	METHYL LACTATE			C4H8O3	CC(C(=O)OC)O	LPEKGGXMPWTOCB-UHFFFAOYSA-N	No	-0.1	104.047	0
5283316	(E)-Hept-2-enal		HMDB0033827	C7H12O	CCCCC=CC=O	NDFKTBCGKNOHPJ-AATRIKPKSA-N	No	2.1	112.089	0
15292	2,4-Dichloro-6-methylphenol			C7H6Cl2O	CC1=CC(=CC(=C1O)Cl)Cl	WJQZZLQMLJPKQH-UHFFFAOYSA-N	No	3	175.98	0
12215	dimethyl but-2-enedioate			C6H8O4	COC(=O)C=CC(=O)OC	LDCRTTXIJACKKU-UHFFFAOYSA-N	No	0.7	144.042	0
8042	ISOPROPYL MYRISTATE	D02296	HMDB0040392	C17H34O2	CCCCCCCCCCCCCC(=O)OC(C)C	AXISYYRBXTVTFY-UHFFFAOYSA-N	No	7.2	270.256	0
9025	1,3-Dimethoxybenzene		HMDB0029672	C8H10O2	COC1=CC(=CC=C1)OC	DPZNOMCNRMUKPS-UHFFFAOYSA-N	No	2.2	138.068	0
31244	4-Methoxybenzaldehyde	C10761	HMDB0029686	C8H8O2	COC1=CC=C(C=C1)C=O	ZRSNZINYAWTAHE-UHFFFAOYSA-N	No	1.8	136.052	0
5283325	3-octenal			C8H14O	CCCCC=CCC=O	WDWAUVJQFVTKEW-AATRIKPKSA-N	No	2.2	126.104	0
537910	Methyl acetoxyacetate			C5H8O4	CC(=O)OCC(=O)OC	GOQRKXBLBLOWLQ-UHFFFAOYSA-N	No	0	132.042	0
1049	PYRIDINE	C00747	HMDB0000926	C5H5N	C1=CC=NC=C1	JUJWROOIHBZHMG-UHFFFAOYSA-N	No	0.7	79.042	0
17691	3-METHYL-2-CYCLOPENTEN-1-ONE		HMDB0031546	C6H8O	CC1=CC(=O)CC1	CHCCBPDEADMNCI-UHFFFAOYSA-N	No	0.5	96.058	0
7017	2-Phenylphenol	"C02499;D08367"	HMDB0032582	C12H10O	C1=CC=C(C=C1)C2=CC=CC=C2O	LLEMOWNGBBNAJR-UHFFFAOYSA-N	No	3.1	170.073	0
13419	2,4,6-Trimethoxy-1,3,5-triazine			C6H9N3O3	COC1=NC(=NC(=N1)OC)OC	DFUGJTBMQKRCPI-UHFFFAOYSA-N	No	0.9	171.064	0
92779	2-Hydroxy-4-methylpentanoic acid		HMDB0000665	C6H12O3	CC(C)CC(C(=O)O)O	LVRFTAZAXQPQHI-UHFFFAOYSA-N	No	0.9	132.079	0
98009	2-Hydroxyvaleric acid		HMDB0001863	C5H10O3	CCCC(C(=O)O)O	JRHWHSJDIILJAT-UHFFFAOYSA-N	No	0.4	118.063	0
49	3-Methyl-2-oxobutanoic acid	C00141	HMDB0000019	C5H8O3	CC(C)C(=O)C(=O)O	QHKABHOOEWYVLI-UHFFFAOYSA-N	No	0.7	116.047	0
67600	2-Oxooctanoic acid		HMDB0013211	C8H14O3	CCCCCCC(=O)C(=O)O	GPPUPQFYDYLTIY-UHFFFAOYSA-N	No	2.1	158.094	0
10932	3-Aminobutanoic acid		"HMDB0031654;HMDB0094693"	C4H9NO2	CC(CC(=O)O)N	OQEBBZSWEGYTPG-UHFFFAOYSA-N	No	-3.1	103.063	0
583431	4-Aminoindole			C8H8N2	C1=CC2=C(C=CN2)C(=C1)N	LUNUNJFSHKSXGQ-UHFFFAOYSA-N	No	2.1	132.069	0
11579	LEVULINIC ACID		HMDB0000720	C5H8O3	CC(=O)CCC(=O)O	JOOXCMJARBKPKM-UHFFFAOYSA-N	No	-0.5	116.047	0
78867	5-Aminoindole			C8H8N2	C1=CC2=C(C=CN2)C=C1N	ZCBIFHNDZBSCEP-UHFFFAOYSA-N	No	0.7	132.069	0
18407	4-Acetylbutyric acid	C02129	HMDB0061881	C6H10O3	CC(=O)CCCC(=O)O	MGTZCLMLSSAXLD-UHFFFAOYSA-N	No	-0.3	130.063	0
14490	6-Hydroxyhexanoic acid	C06103	HMDB0012843	C6H12O3	C(CCC(=O)O)CCO	IWHLYPDWHHPVAA-UHFFFAOYSA-N	No	-0.4	132.079	0
69820	8-Hydroxyoctanoic acid		HMDB0061914	C8H16O3	C(CCCC(=O)O)CCCO	KDMSVYIHKLZKET-UHFFFAOYSA-N	No	-0.1	160.11	0
243	benzoic acid	"C00180;C00539;D00038"	HMDB0001870	C7H6O2	C1=CC=C(C=C1)C(=O)O	WPYMKLBDIGXBTP-UHFFFAOYSA-N	No	1.9	122.037	0
164642	Betonicine	C08269	HMDB0029412	C7H13NO3	C[N+]1(CC(CC1C(=O)[O-])O)C	MUNWAHDYFVYIKH-RITPCOANSA-N	No	0.1	159.09	0
643757	cis-Aconitic acid	C00417	HMDB0000072	C6H6O6	C(C(=CC(=O)O)C(=O)O)C(=O)O	GTZCVFVGUGFEME-IWQZZHSRSA-N	No	-1	174.016	0
7413	CYCLOHEXANECARBOXYLIC ACID	C09822	HMDB0031342	C7H12O2	C1CCC(CC1)C(=O)O	NZNMSOFKMUBTKW-UHFFFAOYSA-N	No	1.9	128.084	0
7965	CYCLOHEXYLAMINE	C00571	HMDB0031404	C6H13N	C1CCC(CC1)N	PAFZNILMFXTMIY-UHFFFAOYSA-N	No	1.5	99.105	0
2969	Decanoic acid	C01571	HMDB0000511	C10H20O2	CCCCCCCCCC(=O)O	GHVNFZFCNZKVNT-UHFFFAOYSA-N	No	4.1	172.146	0
8113	DIETHANOLAMINE	"C06772;D02337"	HMDB0004437	C4H11NO2	C(CO)NCCO	ZBCBWPMODOFKDW-UHFFFAOYSA-N	No	-1.4	105.079	0
3182	dyphylline	"C07819;D00691"	HMDB0014789	C10H14N4O4	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O	KSCFJBIXMNOVSH-UHFFFAOYSA-N	No	-1.8	254.102	0
657272	SN-glycero-3-phosphocholine	D07349		C8H20NO6P	C[N+](C)(C)CCOP(=O)([O-])OCC(CO)O	SUHOQUVVVLNYQR-MRVPVSSYSA-N	No	-2.3	257.103	0
760	glyoxylic acid	C00048	HMDB0000119	C2H2O3	C(=O)C(=O)O	HHLFWLYXYJOTON-UHFFFAOYSA-N	No	-0.3	74	0
763	glycocyamine	C00581	HMDB0000128	C3H7N3O2	C(C(=O)O)N=C(N)N	BPMFZUMJYQTVII-UHFFFAOYSA-N	No	-1.6	117.054	0
8094	HEPTANOIC ACID	C17714	HMDB0000666	C7H14O2	CCCCCCC(=O)O	MNWFXJYAOYHMED-UHFFFAOYSA-N	No	2.5	130.099	0
7866	ISETHIONIC ACID	C05123	HMDB0003903	C2H6O4S	C(CS(=O)(=O)O)O	SUMDYPCJJOFFON-UHFFFAOYSA-N	No	-1.6	125.999	0
5281119	Myristoleic acid	C08322	HMDB0002000	C14H26O2	CCCCC=CCCCCCCCC(=O)O	YWWVWXASSLXJHU-WAYWQWQTSA-N	No	5.1	226.193	0
25201220	N5-ethylglutamine			C7H14N2O3	CCNC(=O)CCC(C(=O)[O-])[NH3+]	DATAGRPVKZEWHA-YFKPBYRVSA-N	No	-2.7	174.1	0
1256	Perillic acid	C11924	HMDB0004586	C10H14O2	CC(=C)C1CCC(=CC1)C(=O)O	CDSMSBUVCWHORP-UHFFFAOYSA-N	No	2.7	166.099	0
8082	PIPERIDINE	C01746	HMDB0034301	C5H11N	C1CCNCC1	NQRYJNQNLNOLGT-UHFFFAOYSA-N	No	0.8	85.089	0
24417	S-Methyl-L-cysteine		HMDB0002108	C4H9NO2S	CSCC(C(=O)O)N	IDIDJDIHTAOVLG-VKHMYHEASA-N	No	-2.7	135.035	0
125468	TIGLIC ACID	C08279	"HMDB0001470;HMDB0029608;HMDB0132474"	C5H8O2	CC=C(C)C(=O)O	UIERETOOQGIECD-ONEGZZNKSA-N	No	1	100.052	0
5570	Trigonelline	C01004	HMDB0000875	C7H7NO2	C[N+]1=CC=CC(=C1)C(=O)[O-]	WWNNZCOKKKDOPX-UHFFFAOYSA-N	No	1.2	137.048	0
1145	TRIMETHYLAMINE N-OXIDE	C01104	HMDB0000925	C3H9NO	C[N+](C)(C)[O-]	UYPYRKYUKCHHIB-UHFFFAOYSA-N	No	-0.3	75.068	0
8180	UNDECANOIC ACID	C17715	HMDB0000947	C11H22O2	CCCCCCCCCCC(=O)O	ZDPHROOEEOARMN-UHFFFAOYSA-N	No	3.7	186.162	0
75810	2625-49-2	C05828	HMDB0002820	C6H8N2O2	CN1C=C(N=C1)CC(=O)O	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	No	-0.5	140.059	0
724	3-phosphoglycerate	C00597	HMDB0000807	C3H7O7P	C(C(C(=O)O)O)OP(=O)(O)O	OSJPPGNTCRNQQC-UHFFFAOYSA-N	No	-2.6	185.993	0
74300	10-Hydroxydecanoic acid	C02774		C10H20O3	C(CCCCC(=O)O)CCCCO	YJCJVMMDTBEITC-UHFFFAOYSA-N	No	2.5	188.141	0
8789	1,5-Diphenylcarbazide	C11232		C13H14N4O	C1=CC=C(C=C1)NNC(=O)NNC2=CC=CC=C2	KSPIHGBHKVISFI-UHFFFAOYSA-N	No	3.1	242.117	0
33037	D-glucaric acid	C00818	HMDB0000663	C6H10O8	C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O	DSLZVSRJTYRBFB-LLEIAEIESA-N	No	-2.5	210.038	0
107812	hypotaurine	C00519	HMDB0000965	C2H7NO2S	C(CS(=O)O)N	VVIUBCNYACGLLV-UHFFFAOYSA-N	No	-1.5	109.02	0
459122	1-Imidazolelactic acid		HMDB0002320	C6H8N2O3	C1=CN(C=N1)CC(C(=O)O)O	JTYMXXCJQKGGFG-UHFFFAOYSA-N	No	-1.1	156.053	0
65065	N-Acetyl-L-aspartic acid	C01042	HMDB0000812	C6H9NO5	CC(=O)NC(CC(=O)O)C(=O)O	OTCCIMWXFLJLIA-BYPYZUCNSA-N	No	-1.1	175.048	0
70912	N-Acetyl-L-leucine	C02710	HMDB0011756	C8H15NO3	CC(C)CC(C(=O)O)NC(=O)C	WXNXCEHXYPACJF-ZETCQYMHSA-N	No	0.5	173.105	0
316542	N-Ethylglycine	C11735	HMDB0041945	C4H9NO2	CCNCC(=O)O	YPIGGYHFMKJNKV-UHFFFAOYSA-N	No	-2.8	103.063	0
9548602	phosphocreatine	C02305	HMDB0001511	C4H10N3O5P	CN(CC(=O)O)C(=NP(=O)(O)O)N	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	No	-2.6	211.036	0
1014	phosphocholine	C00588	HMDB0001565	C5H15NO4P+	C[N+](C)(C)CCOP(=O)(O)O	YHHSONZFOIEMCP-UHFFFAOYSA-O	No	-1.5	184.074	1
3613616	Ser-Glu		HMDB0029038	C8H14N2O6	C(CC(=O)O)C(C(=O)O)NC(=O)C(CO)N	LAFKUZYWNCHOHT-UHFFFAOYSA-N	No	-4.3	234.085	0
514186	Sulfotyrosine			C9H11NO6S	C1=CC(=CC=C1CC(C(=O)O)N)OS(=O)(=O)O	CIQHWLTYGMYQQR-QMMMGPOBSA-N	No	-2.1	261.031	0
7489	TEREPHTHALIC ACID	C06337	"HMDB0002428;HMDB0061917"	C8H6O4	C1=CC(=CC=C1C(=O)O)C(=O)O	KKEYFWRCBNTPAC-UHFFFAOYSA-N	No	2	166.027	0
5280498	Glutaconic acid	C02214	"HMDB0000620;HMDB0061185"	C5H6O4	C(C=CC(=O)O)C(=O)O	XVOUMQNXTGKGMA-OWOJBTEDSA-N	No	-0.3	130.027	0
6723	4-Pyridoxic acid	C00847	HMDB0000017	C8H9NO4	CC1=NC=C(C(=C1O)C(=O)O)CO	HXACOUQIXZGNBF-UHFFFAOYSA-N	No	0.1	183.053	0
1029	2,6-diamino-5-hydroxyhexanoic acid			C6H14N2O3	C(CC(C(=O)O)N)C(CN)O	YSMODUONRAFBET-UHFFFAOYSA-N	No	-4.2	162.1	0
87310	Alliin	C08265		C6H11NO3S	C=CCS(=O)CC(C(=O)O)N	XUHLIQGRKRUKPH-ITZCMCNPSA-N	No	-3.5	177.046	0
3672	ibuprofen	"C01588;D00126"	HMDB0001925	C13H18O2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	HEFNNWSXXWATRW-UHFFFAOYSA-N	No	3.5	206.131	0
6558	ISOBUTYLAMINE	C02787	HMDB0034198	C4H11N	CC(C)CN	KDSNLYIMUZNERS-UHFFFAOYSA-N	No	0.7	73.089	0
60854	Ziprasidone	"C07568;D08687"	HMDB0014391	C21H21ClN4OS	C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54	MVWVFYHBGMAFLY-UHFFFAOYSA-N	No	4	412.112	0
11089	TRIMELLITIC ANHYDRIDE			C9H4O5	C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O	SRPWOOOHEPICQU-UHFFFAOYSA-N	No	0.8	192.006	0
6432236	ethen-1,1-diyl			C2H2	C=[C]	SNVLJLYUUXKWOJ-UHFFFAOYSA-N	No	1.2	26.016	0
6366	Vinylidene chloride	C14039		C2H2Cl2	C=C(Cl)Cl	LGXVIGDEPROXKC-UHFFFAOYSA-N	No	2.3	95.953	0
5354618	Cesium		HMDB0013669	Cs	[Cs]	TVFDJXOCXUVLDH-UHFFFAOYSA-N	No	NA	132.905	0
177972	Celery mosaic virusCelest			C26H14F2N2O4	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O.C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N	QJSXGDROGJVAJO-UHFFFAOYSA-N	Yes	NA	456.092	0
61361	Butylphthalide	C17854	HMDB0032064	C12H14O2	CCCCC1C2=CC=CC=C2C(=O)O1	HJXMNVQARNZTEE-UHFFFAOYSA-N	No	2.8	190.099	0
101993487	RES-701			C103H117N23O24	CC(C(C(=NC(C)C(=O)N1CCCC1C(=NC(CC(=O)O)C(=NC(CC2=CNC3=CC=CC=C32)C(=NC(CC4=CC=CC=C4)C(=NC(CC5=CC=CC=C5)C(=NC(CC(=N)O)C(=NC(CC6=CC=C(C=C6)O)C(=NC(CC7=CC=C(C=C7)O)C(=NC(CC8=CNC9=CC=CC=C98)C(=O)O)O)O)O)O)O)O)O)O)O)N=C(CN=C(C(CC1=CN=CN1)N=C(C(CC1=CNC2=CC=CC=C21)N=C(C(CC(=N)O)N=C(CN)O)O)O)O)O)O	ZUENRBCVCNXGQC-RYIFUXPHSA-N	No	7.6	2060.868	0
23940	Plutonium	C19159		Pu	[Pu]	OYEHPCDNVJXUIW-UHFFFAOYSA-N	No	NA	244.064	0
9795444	Plutonium dioxide			O2Pu-4	[O-2].[O-2].[Pu]	NNUPPFVFLKSXOR-UHFFFAOYSA-N	Yes	NA	276.054	-4
7639	CHLORBENSIDE	C14584		C13H10Cl2S	C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)Cl	ZHLKXBJTJHRTTE-UHFFFAOYSA-N	No	5.2	267.988	0
4494	nilvadipine	D01908	HMDB0015657	C19H19N3O6	CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C	FAIIFDPAEUKBEP-UHFFFAOYSA-N	No	2.9	385.127	0
4008	manidipine	D08155		C35H38N4O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	ANEBWFXPVPTEET-UHFFFAOYSA-N	No	5.6	610.279	0
443869	barnidipine	D07494		C27H29N3O6	CC1=C(C(C(=C(N1)C)C(=O)OC2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC	VXMOONUMYLCFJD-DHLKQENFSA-N	No	4.2	491.206	0
119171	Efonidipine	D07886		C34H38N3O7P	CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5	NSVFSAJIGAJDMR-UHFFFAOYSA-N	No	5.9	631.245	0
3036242	3,6-Dimethylpyrazine-2-thiol			C6H8N2S	CC1=CN=C(C(=S)N1)C	ARBPVCYTFYHIPO-UHFFFAOYSA-N	No	0.2	140.041	0
92108	Bornane			C10H18	CC1(C2CCC1(CC2)C)C	BEWYHVAWEKZDPP-UHFFFAOYSA-N	No	4	138.141	0
50980	FLUCYTHRINATE	C14524		C26H23F2NO4	CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3	GBIHOLCMZGAKNG-UHFFFAOYSA-N	No	6.2	451.16	0
446569	tetragastrin	D01456	HMDB0005775	C29H36N6O6S	CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)N	RGYLYUZOGHTBRF-BIHRQFPBSA-N	No	-2.1	596.242	0
56971	IPSAPIRONE			C19H23N5O3S	C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4	TZJUVVIWVWFLCD-UHFFFAOYSA-N	No	1.5	401.152	0
6420504	10-Hydroxynortriptyline			C19H21NO	CNCCC=C1C2=CC=CC=C2CC(C3=CC=CC=C31)O	VAGXZGJKNUNLHK-WJDWOHSUSA-N	No	3.4	279.162	0
4449	nefazodone	"C07256;D08257"	HMDB0015280	C25H32ClN5O2	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl	VRBKIVRKKCLPHA-UHFFFAOYSA-N	No	4.3	469.224	0
11755137	Hydroxynefazodone		HMDB0061040	C25H32ClN5O3	CC(C1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl)O	VKGQYGXMUUBRBD-UHFFFAOYSA-N	No	3.6	485.219	0
9804174	Triazoledione			C23H28ClN5O3	C1CN(CCN1CCCN2C(=O)N(C(=O)N2)CCOC3=CC=CC=C3)C4=CC(=CC=C4)Cl	BTNXVMLCKOPOEP-UHFFFAOYSA-N	No	3.6	457.188	0
60927	kni-272	C15655		C33H41N5O6S2	CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O	NJBBLOIWMSYVCQ-VZTVMPNDSA-N	No	3.2	667.25	0
104774	Desethylamiodarone		HMDB0060528	C23H25I2NO3	CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCNCC)I	VXOKDLACQICQFA-UHFFFAOYSA-N	No	6.7	616.992	0
3039584	A 229			C20H34N2O2	CCCCCCCCOC1=CC=CC=C1NC(=O)CN(CC)CC	KMDRUUGMNYPPJH-UHFFFAOYSA-N	No	5.3	334.262	0
23926	Lanthanum		HMDB0013711	La	[La]	FZLIPJUXYLNCLC-UHFFFAOYSA-N	No	NA	138.906	0
65404	Fansidar	D02448		C24H27ClN8O4S	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N	LUBUTTBEBGYNJN-UHFFFAOYSA-N	Yes	NA	558.156	0
5266	Spiramycin I			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-UHFFFAOYSA-N	No	2.1	842.514	0
119638	Magnesium DL-aspartate			C4H5MgNO4	C(C(C(=O)[O-])N)C(=O)[O-].[Mg+2]	NFFJLMKHRCXLJO-UHFFFAOYSA-L	Yes	NA	155.007	0
198008	Ferrous gluconate dihydrate	D02394		C12H26FeO16	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.O.[Fe+2]	OKGNXSFAYMSVNN-SYAJEJNSSA-L	Yes	NA	482.057	0
5560	trichlormethiazide	"C07767;D00658"	HMDB0015156	C8H8Cl3N3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl	LMJSLTNSBFUCMU-UHFFFAOYSA-N	No	0.6	378.902	0
667467	chlorprothixene	"C07953;D00790"		C18H18ClNS	CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	WSPOMRSOLSGNFJ-AUWJEWJLSA-N	No	5.2	315.085	0
119258	Astilbin	C17449	HMDB0033850	C21H22O11	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	ZROGCCBNZBKLEL-MPRHSVQHSA-N	No	0.4	450.116	0
439533	TAXIFOLIN	C01617		C15H12O7	C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	CXQWRCVTCMQVQX-LSDHHAIUSA-N	No	1.5	304.058	0
77997	Rizatriptan benzoate	D00675		C22H25N5O2	CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3.C1=CC=C(C=C1)C(=O)O	JPRXYLQNJJVCMZ-UHFFFAOYSA-N	Yes	NA	391.201	0
91755	Flurtamone			C18H14F3NO2	CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F	NYRMIJKDBAQCHC-UHFFFAOYSA-N	No	4.5	333.098	0
9867257	CP-105696			C28H28O4	C1CCC(C1)(C2=CC3=C(C=C2)C(C(CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O	KMNLXCBYBKHKSK-BKMJKUGQSA-N	No	5.5	428.199	0
6850757	cooling agent 10			C13H26O3	CC1CCC(C(C1)OCC(CO)O)C(C)C	MDVYIGJINBYKOM-IBSWDFHHSA-N	No	2.3	230.188	0
8964	Flavinat			C27H33N9O15P2	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O	VWWQXMAJTJZDQX-VQCMPLIFSA-N	No	-5	785.157	0
131601	Ibrolipim	D03747		C19H20BrN2O4P	CCOP(=O)(CC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)Br)C#N)OCC	KPRTURMJVWXURQ-UHFFFAOYSA-N	No	3.5	450.034	0
36187	3,3',4,4'-Tetrachlorobiphenyl	C11057		C12H6Cl4	C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl	UQMGJOKDKOLIDP-UHFFFAOYSA-N	No	6.6	291.919	0
63090	3,3',4,4',5-Pentachlorobiphenyl	C14573		C12H5Cl5	C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl	REHONNLQRWTIFF-UHFFFAOYSA-N	No	7.3	325.88	0
36231	3,3',4,4',5,5'-Hexachlorobiphenyl	C18115		C12H4Cl6	C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2)Cl)Cl)Cl	ZHLICBPIXDOFFG-UHFFFAOYSA-N	No	7.4	359.841	0
36188	2,3,3',4,4'-Pentachlorobiphenyl	C18116		C12H5Cl5	C1=CC(=C(C=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl	WIDHRBRBACOVOY-UHFFFAOYSA-N	No	6.6	325.88	0
88465	4-Benzyloxyindole			C15H13NO	C1=CC=C(C=C1)COC2=CC=CC3=C2C=CN3	LJFVSIDBFJPKLD-UHFFFAOYSA-N	No	3.5	223.1	0
88100	4-Bromopyridine hydrochloride			C5H5BrClN	C1=CN=CC=C1Br.Cl	MPZMVUQGXAOJIK-UHFFFAOYSA-N	Yes	NA	192.929	0
2513	cacodylic acid	C07308	"HMDB0011625;HMDB0094715"	C2H7AsO2	C[As](=O)(C)O	OGGXGZAMXPVRFZ-UHFFFAOYSA-N	No	NA	137.966	0
8948	Methylarsonic acid	C07294	HMDB0012258	CH5AsO3	C[As](=O)(O)O	QYPPRTNMGCREIM-UHFFFAOYSA-N	No	NA	139.945	0
5311068	DEXMEDETOMIDINE	"C07450;D00514"	HMDB0014771	C13H16N2	CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C	CUHVIMMYOGQXCV-NSHDSACASA-N	No	3.1	200.131	0
75421	4-Hydroxyindole	C02040		C8H7NO	C1=CC2=C(C=CN2)C(=C1)O	NLMQHXUGJIAKTH-UHFFFAOYSA-N	No	2.4	133.053	0
5910	pilocarpine	"C07474;D00525"	HMDB0015217	C11H16N2O2	CCC1C(COC1=O)CC2=CN=CN2C	QCHFTSOMWOSFHM-WPRPVWTQSA-N	No	1.1	208.121	0
8005	1-Chlorobutane			C4H9Cl	CCCCCl	VFWCMGCRMGJXDK-UHFFFAOYSA-N	No	2.6	92.039	0
162171	4-Phenyl-4-piperidinocyclohexanol			C17H25NO	C1CCN(CC1)C2(CCC(CC2)O)C3=CC=CC=C3	KPRUAZBLIREHPD-UHFFFAOYSA-N	No	2.5	259.194	0
98840	1-(1-Phenylcyclohexyl)-4-hydroxypiperidine			C17H25NO	C1CCC(CC1)(C2=CC=CC=C2)N3CCC(CC3)O	SLUMSLWGPLFKGY-UHFFFAOYSA-N	No	2.7	259.194	0
9795678	Phencyclidine hydrochloride	D05453		C17H26ClN	C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3.Cl	BUAJNGPDPGKBGV-UHFFFAOYSA-N	Yes	NA	279.175	0
23665726	2386-53-0			C12H25NaO3S	CCCCCCCCCCCCS(=O)(=O)[O-].[Na+]	DAJSVUQLFFJUSX-UHFFFAOYSA-M	Yes	NA	272.142	0
123362	Trimethylsilyl radical			C3H9Si	C[Si](C)C	DCERHCFNWRGHLK-UHFFFAOYSA-N	No	NA	73.047	0
13650	3-Hydroxycoumarin		HMDB0002149	C9H6O3	C1=CC=C2C(=C1)C=C(C(=O)O2)O	MJKVTPMWOKAVMS-UHFFFAOYSA-N	No	1.8	162.032	0
123358	16214-27-0			C9H6O2	C1C2=CC=CC=C2C(=O)C1=O	WFFZGYRTVIPBFN-UHFFFAOYSA-N	No	0.9	146.037	0
91771	Difethialone	"C18695;D09807"		C31H23BrO2S	C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br	VSVAQRUUFVBBFS-UHFFFAOYSA-N	No	8.3	538.06	0
68942	Fluindione	D07969		C15H9FO2	C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)F	NASXCEITKQITLD-UHFFFAOYSA-N	No	3	240.059	0
2724323	29545-48-0			C22H42NO4	CCCCCCCCCCCCCC1(N(C(CO1)(C)C)[O])CCCC(=O)O	PYDZKXQLRMNQFK-UHFFFAOYSA-N	No	4.6	384.311	0
2724691	SODIUM STEARATE	D05875		C18H35NaO2	CCCCCCCCCCCCCCCCCC(=O)[O-].[Na+]	RYYKJJJTJZKILX-UHFFFAOYSA-M	Yes	NA	306.253	0
2724354	Succimer	"C07598;D00572"		C4H6O4S2	C(C(C(=O)O)S)(C(=O)O)S	ACTRVOBWPAIOHC-XIXRPRMCSA-N	No	0.1	181.971	0
5464280	MORPHINE SULFATE			C17H21NO7S	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.OS(=O)(=O)O	OOZBZVAQKFGLOL-VYKNHSEDSA-N	Yes	NA	383.104	0
12947	HYDROXYCHLOROQUINE SULFATE	D02114		C18H28ClN3O5S	CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO.OS(=O)(=O)O	JCBIVZZPXRZKTI-UHFFFAOYSA-N	Yes	NA	433.144	0
135398745	olanzapine	"C07322;D00454"	HMDB0005012	C17H20N4S	CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C	KVWDHTXUZHCGIO-UHFFFAOYSA-N	No	2.9	312.141	0
71733	Bufuralol	C13769		C16H23NO2	CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O	SSEBTPPFLLCUMN-UHFFFAOYSA-N	No	3.5	261.173	0
3656	4-Hydroxytolbutamide		HMDB0006408	C12H18N2O4S	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO	SJRHYONYKZIRPM-UHFFFAOYSA-N	No	1.1	286.099	0
107921	70989-04-7	C20130		C12H14N2O2	CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2	GMHKMTDVRCWUDX-LBPRGKRZSA-N	No	1.5	218.106	0
441350	METYROSINE	"C07921;D00762"	HMDB0014903	C10H13NO3	CC(CC1=CC=C(C=C1)O)(C(=O)O)N	NHTGHBARYWONDQ-JTQLQIEISA-N	No	-1.6	195.09	0
11855	PENTACHLOROBENZENE	C18141		C6HCl5	C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl	CEOCDNVZRAIOQZ-UHFFFAOYSA-N	No	5.2	249.849	0
16078	Dronabinol	"C06972;D00306"	HMDB0014613	C21H30O2	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O	CYQFCXCEBYINGO-IAGOWNOFSA-N	No	7	314.225	0
83547	Hypobromous acid			BrHO	OBr	CUILPNURFADTPE-UHFFFAOYSA-N	No	0.5	95.921	0
7501	STYRENE	"C07083;C19506"	HMDB0034240	C8H8	C=CC1=CC=CC=C1	PPBRXRYQALVLMV-UHFFFAOYSA-N	No	2.9	104.063	0
439336	Galactomannan	C00883		C18H32O16	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O	OMDQUFIYNPYJFM-XKDAHURESA-N	No	-6.3	504.169	0
71906	Proligestone	D08429		C24H34O4	CCC1OC23CCC(C2(CCC4C3CCC5=CC(=O)CCC45C)C)(O1)C(=O)C	MQSDUYIXZDSLSZ-QSDCUGRSSA-N	No	3.5	386.246	0
119086	Org-2058			C22H32O3	CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C1C(=O)CO)C	IJLXLZGJDSJGIQ-BILPMHSYSA-N	No	3.8	344.235	0
2622	cefepime			C19H24N6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	HVFLCNVBZFFHBT-UHFFFAOYSA-N	No	-0.1	480.125	0
5487888	cefetamet	D03424		C14H15N5O5S2	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	MQLRYUCJDNBWMV-GHXIOONMSA-N	No	-0.7	397.051	0
108096	Cefetamet pivoxil			C20H25N5O7S2	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C	DASYMCLQENWCJG-MLGOLLRUSA-N	No	3.3	511.12	0
47419	cefuroxime axetil			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-OBEQYXGQSA-N	No	0.9	510.106	0
5486182	Cefetamet pivoxil			C20H25N5O7S2	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C	DASYMCLQENWCJG-XUKDPADISA-N	No	3.3	511.12	0
6321416	cefuroxime axetil	"C08107;D00914"		C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-YJBYXUATSA-N	No	0.9	510.106	0
60848	Atevirdine			C21H25N5O2	CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OC	UCPOMLWZWRTIAA-UHFFFAOYSA-N	No	3	379.201	0
65014	155148-31-5			C28H62Cl8N8	C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl	UEUPDYPUTTUXLJ-UHFFFAOYSA-N	Yes	NA	794.255	0
65015	Plerixafor	D08971	HMDB0015681	C28H54N8	C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3	YIQPUIGJQJDJOS-UHFFFAOYSA-N	No	0	502.447	0
6433272	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-RKEBNKJGSA-N	No	-0.2	925.503	0
5311466	Sulfenamide			C17H18ClN3O2S	CC1=C[N+]2=C(CSN3C2=NC4=C3C=C(C=C4)OC)C(=C1OC)C.[Cl-]	QAZLUNIWYYOJPC-UHFFFAOYSA-M	Yes	NA	363.081	0
42548	Sitamaquine			C21H33N3O	CCN(CC)CCCCCCNC1=CC(=CC2=C(C=CN=C12)C)OC	RVAKDGYPIVSYEU-UHFFFAOYSA-N	No	4.7	343.262	0
155346	Cyanopindolol			C16H21N3O2	CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O	QXIUMMLTJVHILT-UHFFFAOYSA-N	No	2	287.163	0
42396	Prenalterol	C07533		C12H19NO3	CC(C)NCC(COC1=CC=C(C=C1)O)O	ADUKCCWBEDSMEB-NSHDSACASA-N	No	1.4	225.136	0
158793	Talibegron hydrochloride	D02702		C18H22ClNO4	C1=CC=C(C=C1)C(CNCCOC2=CC=C(C=C2)CC(=O)O)O.Cl	KCEFVYIWOQSJCH-LMOVPXPDSA-N	Yes	NA	351.124	0
57188928	SCHEMBL376009			C10H17N5O16P4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	WWMWAMFHUSTZTA-DGPXGRDGSA-N	No	-6.8	586.962	0
57261072	SCHEMBL10932627			C12H24N2O3	CCCCCC(=O)OC(=O)C(CCCCN)N	FSYBADKPWIXWRT-JTQLQIEISA-N	No	1.1	244.179	0
57148008	SCHEMBL502386			C5H11O8P	C(C1C(C(C(O1)OP(=O)(O)O)O)O)O	YXJDFQJKERBOBM-KLVWXMOXSA-N	No	-3.1	230.019	0
57012495	NA			C56H88N18O22	CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(C(=O)O)N)O)O)C(C)O)O	QIRRYPHVUMPBDX-UHFFFAOYSA-N	No	-9.7	1364.632	0
57398932	methoxy(dioxo)[?]carbaldehyde			C21H14O6	COC1=CC(=CC2=C1OC3C2COC4=C3C(=O)C5=CC=CC=C5C4=O)C=O	BSPXWCBZAVVIAU-VLIAUNLRSA-N	No	2.2	362.079	0
57166878	NA			C9H17NO6	CC(C=O)OC(C(C=O)N)C(C(CO)O)O	VSZXMDFPWITUQY-ANZWQOBJSA-N	No	-3.2	235.106	0
57206935	SCHEMBL2274			C66H103N17O16S	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CN=C(S2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4	MNJKVJAYSVAQLU-SMSJZTMCSA-N	No	-4.3	1421.749	0
57061971	SCHEMBL1566602			C5H5N3	C1=CNC(=C1)NC#N	KMYNSTBKGYVIDQ-UHFFFAOYSA-N	No	1.1	107.048	0
57153519	NA			C20H22N4O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4C(CN3C(=N)C4=N)C=C)O	QRLYBSUJRRLLPV-JZDFNZFCSA-N	No	1.7	350.174	0
57244507	NA			C20H23N2O4+	C[N+](C)(CCC(C1=CC=CC=C1)C2=CC=CC=N2)OC(=O)C=CC(=O)O	RHYGPHDPNSZCCW-UHFFFAOYSA-O	No	2.9	355.166	1
57082912	SCHEMBL14656902			C10H18N5O14P3	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=CN(C2N)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	JREGNCXNPVPHIZ-IFWDYQRMSA-N	No	-9.1	525.006	0
57246299	SCHEMBL122828			C25H39NO5	CC1CC2CC3CCCCN3CC2C4C1(C5C(CC6C7C5(C4)OC6(C(CC7)O)O)O)O	SBMAAJSILHCFOV-UHFFFAOYSA-N	No	1.3	433.283	0
57013856	SCHEMBL6658365			C10H12ClN5O4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)OCl	BYMMNQIASJZXAT-DGPXGRDGSA-N	No	0.3	301.058	0
57448794	SCHEMBL5973422			C5H8N2O5	C(C(=O)O)C(C(=O)C(=O)O)(N)N	OSXIADWPEXCGOK-UHFFFAOYSA-N	No	-7.3	176.043	0
57017186	FT-0629299			C30H49N5O6	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O	HZIRBXILQRLFIK-AHKZPQOWSA-N	No	7.3	575.368	0
57020858	AKOS022714256			C10H13NO	CC1=CC=C(C=C1)CC(=O)CN	JYRVYEIINPTWNE-UHFFFAOYSA-N	No	1	163.1	0
57459917	NA			C6H6O3S	C1=C(OC(=C1)C=O)COS	KCCXSVNZNRHFIN-UHFFFAOYSA-N	No	0.4	158.004	0
57311734	NA			C9H12FN2O3S-	C1=CC(=C(C=C1NS(=O)[O-])C(CN)O)CF	UJWXEDQITYHPBX-UHFFFAOYSA-M	No	-0.8	247.055	-1
57117662	CTK5J1137			C30H52O	CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(C)C	BIADSXOKHZFLSN-JHBPAAGMSA-N	No	9.6	428.402	0
57211650	NA			C6H7N2OS+	CC(=O)C[S+]=C1N=CC=N1	QRRVXNGYCVPREW-UHFFFAOYSA-N	No	0	155.028	1
57095178	NA			C12H17N	CCCCCC1=NC=CC=CC=C1	GOVKUODTXBRZDJ-UHFFFAOYSA-N	No	3.5	175.136	0
57068879	SCHEMBL1942966			C10H14N2O4S	CC1=CN(C(=O)NC1=O)C2CC(C(S2)CO)O	IVUDHNYLTWOARV-VVXQKDJTSA-N	No	-0.4	258.067	0
57013281	NA			C7H4NS+	C1=CC=C2C(=C1)N=[C+]S2	YYLLVANJNPIOSK-UHFFFAOYSA-N	No	2	134.006	1
57210719	SCHEMBL607348			C21H30O6	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)O	BLDSYKGFJAXEIK-BULBTXNYSA-N	No	0.6	378.204	0
57087688	SCHEMBL987731			C10H12ClN5O4	C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)CO)O)O)Cl	MHDPPLULTMGBSI-VKJDSPIKSA-N	No	-0.1	301.058	0
57203648	O-formyl-methionin			C6H11NO3S	CSCCC(C(=O)OC=O)N	LBRBNZLTISPFDM-YFKPBYRVSA-N	No	0	177.046	0
57144289	SCHEMBL33349			C19H19ClFNO3	C1CN(CC(C1C2=CC=C(C=C2)F)OCC3=CC4=C(C=C3)OCO4)Cl	KKQIQMKMPNZOTD-UHFFFAOYSA-N	No	3.8	363.104	0
57256396	SCHEMBL599735			C19H28O2	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C	FMGSKLZLMKYGDP-PRCNVORZSA-N	No	3.2	288.209	0
57303873	SCHEMBL12485608			C3H7NO4S2	C(C(C(=O)OS(=O)O)N)S	RFHZDHFFZQVGCQ-REOHCLBHSA-N	No	-0.9	184.982	0
57050375	SCHEMBL934785			C10H12N2O3	C1=CC=C(C=C1)CC(C(=O)OC(=O)N)N	SWJMXVMGZONGLE-QMMMGPOBSA-N	No	0.3	208.085	0
57291063	SCHEMBL2777129			C6H10O2S	C=CCOS(=O)CC=C	NXNSSVXQEWDXSS-UHFFFAOYSA-N	No	1.2	146.04	0
57176621	NA			C9H10O3	C1CC(=O)C=CC1C=CC(=O)O	XNHKRZCCBIIPFO-UHFFFAOYSA-N	No	0.7	166.063	0
57292182	SCHEMBL184059			C10H13N5O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)ON=[N+]=[N-]	WSYJDFJOPVQYLZ-SPDVFEMOSA-N	No	0.8	283.092	0
57044628	SCHEMBL42713			C19H24O3	CC12CCC3C(C1CCC2=O)CC(=O)C4=CC(=O)CCC34C	PJMNEPMSGCRSRC-ZNROUJSISA-N	No	2.1	300.173	0
57085244	SCHEMBL1071160			C6H12N6O4	C(CC(=O)ON=C(N)N)C(=O)ON=C(N)N	PRLSONGPOVSENM-UHFFFAOYSA-N	No	-2.5	232.092	0
57193189	NA			C17H31NO5	CCCCCCCCCCCC(=O)OC(=O)CCC(C(=O)O)N	CRHZFIKIBMSISA-AWEZNQCLSA-N	No	1.8	329.22	0
57271697	Oxirane, 2-butenyl-			C6H10O	CCC=CC1CO1	IZTBBIXVWBWSMW-UHFFFAOYSA-N	No	1.2	98.073	0
57125690	SCHEMBL164082			C10H20N4O3	CCCC(=O)OC(=O)C(CCCN=C(N)N)N	VIJKIBRZWVCVQS-ZETCQYMHSA-N	No	-1	244.154	0
57214391	SCHEMBL4827			C57H70N12O9S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N	SWXOGPJRIDTIRL-OMSVTKEVSA-N	No	3.6	1130.483	0
57201830	NA			C17H28N4O2	CCCCCCCCCC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C	LZDCTQSVDPHONT-UHFFFAOYSA-N	No	4	320.221	0
57323795	SCHEMBL522698			C6H10O5	C1C2C(C(O1)C(C(O2)O)O)O	DCQFFOLNJVGHLW-RXRWUWDJSA-N	No	-2.1	162.053	0
57446070	SCHEMBL659829			C20H21N3	C1CN(CC1NC2=CC=CC3=C2C=CN=C3)CC4=CC=CC=C4	YRCNFZIFNSAAQU-UHFFFAOYSA-N	No	3.8	303.174	0
57214720	SCHEMBL14921226			C6H12NO4S-	C1COCCN1CCOS(=O)[O-]	JNKZSBLZPXRPEG-UHFFFAOYSA-M	No	-1	194.049	-1
57239421	azole formate			C5H5NO2	C1=CN(C=C1)OC=O	OJEBEGKOFLOTKM-UHFFFAOYSA-N	No	0.9	111.032	0
57466929	SCHEMBL872297			C6H15FNO+	C[N+](C)(C)CCOCF	TYUACEBEGBGGMO-UHFFFAOYSA-N	No	0.6	136.114	1
57123739	SCHEMBL69120			C6H16N2O3P+	CCCCO[P+](=O)ONCCN	MPHLBSMSXMJVLO-UHFFFAOYSA-N	No	0	195.09	1
57354969	87095-76-9			C19H22O	C1=CC=C(C=C1)CCC(CCC=CC2=CC=CC=C2)O	DPRCKWANIKZGTF-UHFFFAOYSA-N	No	4.9	266.167	0
57178579	SCHEMBL733345			C24H40N2O2	CCN(CC)C(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)N4C)C)C	GNWBLLYJQXKPIP-ABRDYZKQSA-N	No	4.1	388.309	0
57209894	NA			C12H16N3O4S-	CC1=CC=C(C=C1)C(CCC(=O)N)N(C(=O)N)S(=O)[O-]	WLZMAMNHUNPHJF-UHFFFAOYSA-M	No	-0.2	298.086	-1
57187576	SCHEMBL1950777			C8H12O3	CC=C=C(C)C(=O)OCCO	KJZQONXRYADMDW-UHFFFAOYSA-N	No	0.2	156.079	0
57048833	SCHEMBL1552217			C19H28O	CC12CCCCC1=CCC3C2CCC4(C3CCC4=O)C	AFGDPPHTYUQKOF-KWWJQKEASA-N	No	4.8	272.214	0
57228778	SCHEMBL1942001			C9H11IN2O4S	C1C(C(SC1N2C=C(C(=O)NC2=O)I)CO)O	LILXFAKUXPTIFM-BOJSHJERSA-N	No	-0.2	369.948	0
57064287	SCHEMBL379366			C10H13N4O7PS	C1=NC(=S)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O	ZKRFOXLVOKTUTA-DGPXGRDGSA-N	No	-2.2	364.024	0
57072238	SCHEMBL138847			C23H32O7	CC(=O)OC1CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3O)C)(C(=O)CO)O)C	MDMGULVPCGYVGC-NORGDOEBSA-N	No	1.2	420.215	0
57150803	SCHEMBL347044			C4H6O7P+	C(C(=O)O)O[P+](=O)OCC(=O)O	OLYPHXSFKDMIKG-UHFFFAOYSA-O	No	-0.8	196.985	1
57448795	tris(benzyltriazolylmethyl)amine			C30H30N10	C1=CC=C(C=C1)CC(C2=NNN=C2)N(C(CC3=CC=CC=C3)C4=NNN=C4)C(CC5=CC=CC=C5)C6=NNN=C6	GEYUSEZSTCVKLX-UHFFFAOYSA-N	No	3.9	530.265	0
57127307	monothio para-benzoquinone			C6H4O2S	C1C(=O)C=CC(=O)C1=S	JTFBKOKZOOVHPC-UHFFFAOYSA-N	No	0.1	139.993	0
57243925	SCHEMBL3190190			C11H19N3O6S2	C(CC(=O)OC(=O)C(CS)N)C(C(=O)OC(=O)C(CS)N)N	RGQUDEVMTGNILF-ACZMJKKPSA-N	No	-2.2	353.072	0
57461597	SCHEMBL14636151			C22H30N9O10P2S+	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)OP(=O)(O)O	GBJLOHNSEPXOLB-XVCYLCILSA-O	No	-2.6	674.131	1
57296795	SCHEMBL1193370			C6H6N4S	CC1=C2C(=NC=N1)N(C=N2)S	IXCOAFDLIOAKLQ-UHFFFAOYSA-N	No	1	166.031	0
57354844	CTK5F6279			C23H15Cl4FN2O3S2	CC1=CN(C2=C(C=C(C=C12)F)C=CC(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)CC4=C(C=C(C=C4)Cl)Cl	BFBTVZNKWXWKNZ-UHFFFAOYSA-N	No	7.8	591.923	0
57249892	SCHEMBL3399006			C19H32O	CC12CCCC1C3CCC4CCCC(C4(C3CC2)C)O	RNOLETRRDQZDSM-CZOWWEJRSA-N	No	6.1	276.245	0
57156705	SCHEMBL9004505			C12H13NO4	CC1(C(=O)C2=C(O1)C=C(C=C2)OC(=O)NC)C	ZXWKAHYVVRVLRI-UHFFFAOYSA-N	No	1.6	235.084	0
57091169	SCHEMBL8508223			C11H15N3O4	C=CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O	XMXZVTAHPMDQDZ-CFCGPWAMSA-N	No	-1	253.106	0
57119080	SCHEMBL1506875			C5H8O4	CC(CC(=O)OC=O)O	QMGUAHPNVSCSPM-UHFFFAOYSA-N	No	-0.4	132.042	0
57035469	SCHEMBL124168			C8H16N2O3	CC(=O)OC(=O)C(CCCCN)N	IYFTXAJVKVRAKM-ZETCQYMHSA-N	No	-0.8	188.116	0
57091925	SCHEMBL2120550			C10H6N8	C1=C2C(=NC=N1)N(C=N2)N3C=NC4=CN=CN=C43	PWIVZFBGAIFVCU-UHFFFAOYSA-N	No	0.3	238.072	0
57113056	NA			C19H30	CC12CCCC1C3CCC4CCC=CC4(C3CC2)C	VYLBHVHOLJBIFH-HJGQTNOBSA-N	No	7.1	258.235	0
57279331	SCHEMBL183770			C12H20N4O3	CCC(C)C(C(=O)OC(=O)C(CC1=CN=CN1)N)N	GYZQEUDXVQUTGF-HGNGGELXSA-N	No	0	268.154	0
57309595	SCHEMBL3942			C27H36O8	CCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)OC(=O)OCC	FNPXMHRZILFCKX-LIUKMWICSA-N	No	4.2	488.241	0
57179954	SCHEMBL24383			C18H22I3N3O8	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I	BAQCROVBDNBEEB-PEKSGZBDSA-N	No	-0.4	788.854	0
57106991	NA			C6H10O5	CC(C(C=O)(C(=O)CO)O)O	ZTXUCDDWIFHTIZ-UJURSFKZSA-N	No	-2.1	162.053	0
57022896	NA			C8H14N4O4S3	CC(=NOC(=O)NSNC(=O)ONC(=C)SC)SC	OBUYOQKPCOJMOK-UHFFFAOYSA-N	No	2.7	326.018	0
57175822	SCHEMBL5531418			C18H22N2O6	CC12CCC3C(C1CCC2O)CCC4=C(C(=C(C=C34)[N+](=O)[O-])O)[N+](=O)[O-]	YTVFWNYYFKFLOQ-MAYCUNLFSA-N	No	4.2	362.148	0
57062145	SCHEMBL502621			C5H8N5O10P3	C1=NC2=C(C(=N1)N)N=CN2OP(=O)(O)OP(=O)(O)OP(=O)(O)O	OBQGMEIRSDDLHV-UHFFFAOYSA-N	No	-3.4	390.948	0
57142908	alpha-N-methylamino-l-alanine			C4H10N2O2	CC(C(=O)O)(N)NC	BRUIHKPYAZGRAL-SCSAIBSYSA-N	No	-3.5	118.074	0
57134040	SCHEMBL3118			C21H43N5O7	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC	CEAZRRDELHUEMR-DNRRSTILSA-N	No	-4.1	477.316	0
57096034	FT-0624307			C25H24O12	C1CC(C(C(C1O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)(C(=O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O	NHLROEQWBKMPPH-UHFFFAOYSA-N	No	2.1	516.127	0
57268557	NA			C26H41BrNO4+	CC1(C2CCCC1C2CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C	LUIUJNXLLDSTJE-UHFFFAOYSA-N	No	5.4	510.222	1
57170420	Estra-4-ene-3,17-diol			C18H28O2	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34)O	CMXKUJNZWYTFJN-KPTXJRLASA-N	No	2.7	276.209	0
57194092	NA			C52H58O22	CC(=CCC1=C(C=C(C2=C1OC(C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)CCC(=CCC5=C(C=C(C6=C5OC(C(C6=O)O)C7=CC=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C	TYKRXJHCGMUTPI-OJTHUYGGSA-N	No	3.5	1034.342	0
57334728	[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl N-ethylcarbamate			C13H18N6O5	CCNC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]	MSQXBIHUWJWFNF-IVZWLZJFSA-N	No	0.8	338.134	0
57310038	SCHEMBL153117			C9H18O6	CC(C)OC1C(C(C(C(O1)CO)O)O)O	UOEFDXYUEPHESS-NXRLNHOXSA-N	No	-1.4	222.11	0
57079554	NA			C27H56	CCCCC(C)C(C)CCCCC(C)CC(C)CCC(C)CC(C)C(C)C	LDFREHFVFSQHRO-UHFFFAOYSA-N	No	12.8	380.438	0
57052339	SCHEMBL2227135			C20H41NO2	CCCCCCCCCCCCCCCCCC(=O)CC(N)O	NRQOXEUOULRBGD-UHFFFAOYSA-N	No	6.8	327.314	0
57466126	SCHEMBL5072728			C38H58O4	CC12CCC3C(C1CCC2O)CC=C4C3(C(CC(C4)O)C5(CCC6C5(CCC7C6CC=C8C7(CCC(C8)O)C)C)O)C	VCWNQEKDCQZDPJ-YVOMCHFMSA-N	No	6.2	578.434	0
57065900	SCHEMBL7351407			C21H32O2	CC(=O)C1CCC2C1(CCC3C2CCC4=CCCC(C34C)O)C	KBEJTTVAVSMNNT-FDIQSBBYSA-N	No	4.1	316.24	0
57227457	SCHEMBL499148			C26H14O2	C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=C(C=C5)C6=CC(=O)C=CC6=O)C3=CC=C2	HXDLZZPUMPRRKW-UHFFFAOYSA-N	No	5.5	358.099	0
57142978	SCHEMBL5154252			C9H7NO2	C1=CC=C(C=C1)C2=NC=C(O2)O	KSJFALQXLDRIJJ-UHFFFAOYSA-N	No	2	161.048	0
57183039	SCHEMBL9370231			C11H13NO4	C1=CC(=CC=C1CCC(=O)OC(=O)CN)O	NQYQLLJAYALGLM-UHFFFAOYSA-N	No	0.4	223.084	0
57280143	SCHEMBL12820087			C11H15NO	CC1=CC=C(C=C1)C(C)CC(=O)N	KTHNHUCBKFCDFF-UHFFFAOYSA-N	No	1.7	177.115	0
57203390	SCHEMBL5066788			C29H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)O)CC=O)C)C	NQOYPCTXONZQQJ-QJOJPAITSA-N	No	7.9	428.365	0
57141341	SCHEMBL1553354			C21H28O4	CC(=O)OC1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C	LRXSFNGKRCOHRS-SPYXRDKXSA-N	No	2.7	344.199	0
57227833	SCHEMBL2443865			C10H17N3O6	C(CC(=O)N)C(C(=O)OC(=O)CCC(C(=O)O)N)N	PKROFIOGZLAFPB-WDSKDSINSA-N	No	-5.1	275.112	0
57057957	SCHEMBL932668			C10H14N2O6	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DWRXFEITVBNRMK-SZDPNDIZSA-N	No	-1.6	258.085	0
57404264	CHEMBL2024180			C16H14BrN3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=CC=C3Br	DIUVZPCKPAGIHH-UHFFFAOYSA-N	No	2.5	390.999	0
57160075	NA			C20H34O4	CCCCCCC=COC(=O)CCC(=O)OC=CCCCCCC	NRGOREBLIZIISK-UHFFFAOYSA-N	No	6.5	338.246	0
57118872	SCHEMBL1420813			C9H10O4	C1=CC=C(C=C1)C(CC(=O)O)(O)O	NMETUDOKFOLZAF-UHFFFAOYSA-N	No	-0.2	182.058	0
57026820	NA			C6H12N3PS	CC=NP(=S)(N=CC)N=CC	RQNMTFJOHOKNNT-UHFFFAOYSA-N	No	1	189.049	0
57122289	SCHEMBL458772			C9H7N7OS	C1=C(N=C(S1)N2C=NC3=C2N=CN=C3N)C(=O)N	HITNYIBHRLWKBP-UHFFFAOYSA-N	No	-0.1	261.043	0
57334581	[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl carbamate			C11H14N6O5	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)N)N=[N+]=[N-]	QGETVUOVAISZCC-XLPZGREQSA-N	No	0.1	310.103	0
57206766	SCHEMBL99614			C14H19Br2ClN2	CC(C1CCCCC1)(C2=CC(=CC(=C2N)Br)Br)NCl	AOKNBVAAQNGSKS-UHFFFAOYSA-N	No	5.4	409.958	0
57466930	fluoroethylcholine			C7H17FNO+	C[N+](C)(C)CCOCCF	XUUGOSKUEDWDAS-UHFFFAOYSA-N	No	0.5	150.129	1
57286702	SCHEMBL2590035			C20H12O2	C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C4=CC(=O)C=CC4=O	PREHPFAULBKPAV-UHFFFAOYSA-N	No	4.2	284.084	0
57175628	SCHEMBL41559			C9H12N2O5S	C1=CN(C(=S)NC1=O)C2C(C(C(O2)CO)O)O	GJTBSTBJLVYKAU-VEPOLHSPSA-N	No	-1.4	260.047	0
57401459	CHEMBL1911272			C27H24FN5O3S	CC(C)(C1C2=C(N=C(C=C2)C3=CC(=C(C=C3)C(=O)N(C)C)F)OC4=CC=CC=C14)C(=O)NC5=NN=CS5	NFBRIOXZUUCQFQ-JOCHJYFZSA-N	No	4.2	517.158	0
57111355	SCHEMBL530280			C9H13N3O5	C1C(C(OC1N2C=C(C(=NC2=O)N)O)CO)O	CKZJTNZSBMVFSU-AMUJUKTHSA-N	No	-1.9	243.086	0
57241826	NA			C44H50N4O2+2	C=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16	MUQUYTSLDVKIOF-ZSYWRCDSSA-N	No	3.1	666.393	2
57281623	SCHEMBL182161			C10H15N3O5	CC1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	ZAYHVCMSTBRABG-SZDPNDIZSA-N	No	-2	257.101	0
57255057	NA			C9H19O3+	CCCCCCCCCO[O+]=O	HMBWRLXYGLOGEP-UHFFFAOYSA-N	No	3.2	175.133	1
57023464	SCHEMBL536307			C11H14N2O5	C=CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O	YAAQOXBNCODRSI-NPPUSCPJSA-N	No	-0.8	254.09	0
57103504	SCHEMBL138687			C5H11O8P	C1C(C(OC1(O)OP(=O)(O)O)CO)O	RNZLYLXCKQJGGP-LMVFSUKVSA-N	No	-2.3	230.019	0
57097181	SCHEMBL535529			C7H14N2O3	CC(=O)OC(=O)C(CCCN)N	YVAWVOLVGYCKGM-ZCFIWIBFSA-N	No	-1.2	174.1	0
57112475	SCHEMBL9718320			C17H13Cl3O6	CC1=C(C=CC(=C1)Cl)OC(C(C(=O)O)OC2=C(C=C(C=C2)Cl)Cl)C(=O)O	OXVVAGLPBVVTRK-UHFFFAOYSA-N	No	5.1	417.978	0
57178230	NA			C2H4O6S2	C(=CS(=O)(=O)O)S(=O)(=O)O	CORTUKOEGHYCMQ-UHFFFAOYSA-N	No	-2	187.945	0
57054562	NA			C9H14N3O5+	C1=C(NC=[N+]1C2C(C(C(O2)CO)O)O)C(=O)N	URMSSWRCAKSNMZ-JXOAFFINSA-O	No	-2.2	244.093	1
57004175	NA			C6H9N4O4+	C[N+]1=C(C=NC1COC(=O)N)[N+](=O)[O-]	JROVKXAFJPKMKR-UHFFFAOYSA-O	No	-1	201.062	1
57345799	NA			C17H14O20S3-6	CC=O.C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]	HPVHQRPZOZZZFA-UHFFFAOYSA-H	Yes	NA	633.924	-6
57465649	pyrazole-1-carbohydrazide			C4H6N4O	C1=CN(N=C1)C(=O)NN	XHBLCGMIVFRJGB-UHFFFAOYSA-N	No	-0.8	126.054	0
57182940	SCHEMBL2330386			C40H56O7	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CC(C34C)C56C(CCC7=CC(=O)CCC75C)C8CCC(C8(CC6O)C)(C(=O)CO)O	QELNCXAFLLHALU-SAEBGSEVSA-N	No	4.5	648.403	0
57194386	SCHEMBL8711805			C11H13N3S	CCC1C=CC2=C3C1=NN=C(N3CC)S2	FZBDENOMOVXUIL-UHFFFAOYSA-N	No	2.6	219.083	0
57285837	SCHEMBL598976			C19H30O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O	QGXBDMJGAMFCBF-DRUWPNIHSA-N	No	3.7	290.225	0
57114019	2-(1-Methyl-2-hydroxyethyl)-5-methylcyclopentanone			C9H16O2	CC1CCC(C1=O)C(C)CO	DNQYXVQDZZPNOC-UHFFFAOYSA-N	No	1.1	156.115	0
57303711	SCHEMBL197505			C149H246N44O42S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	WGWPRVFKDLAUQJ-IKDFWVMUSA-N	No	-12.1	3356.822	0
57163773	NA			C19H22N4	C1CC2=NC1C3CCC(=N3)CC4=CC=C(N4)CC5=CC=C(C2)N5	VSJDEYYDQYBJOU-UHFFFAOYSA-N	No	0.8	306.184	0
57248709	SCHEMBL334388			C19H28O	CC12CCC3C(C1CCC2=O)CCC4C3(CC=CC4)C	ISJVDMWNISUFRJ-PRCNVORZSA-N	No	4.9	272.214	0
57004718	SCHEMBL4122472			C19H28O3	CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O	XSEGWEUVSZRCBC-GZSZIXNTSA-N	No	2	304.204	0
57116016	NA			C10H7ClN2S	CC1=NC2=C(C=C(C=C2)Cl)SC1C#N	WTWQWCVMYZFAGO-UHFFFAOYSA-N	No	2.6	222.002	0
57283606	SCHEMBL11762978			C6H9ClO4	C(CC(=O)O)C(CC(=O)O)Cl	XDBDTUSGKUIAPN-UHFFFAOYSA-N	No	0.2	180.019	0
57140169	16-hydroxy-estradiol			C18H24O3	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O	PROQIPRRNZUXQM-ZEFZYRMCSA-N	No	2.5	288.173	0
57177474	SCHEMBL5528622			C18H23NO4	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)[N+](=O)[O-])O	GWIXIEVQSOLTQI-GTQIRTDPSA-N	No	4.4	317.163	0
57303872	SCHEMBL15167070			C3H6NO4S2-	C(C(C(=O)OS(=O)[O-])N)S	RFHZDHFFZQVGCQ-REOHCLBHSA-M	No	-1.5	183.974	-1
57308393	SCHEMBL890611			C11H21N3O5	C(CCN)CC(C(=O)OC(=O)C(CCC(=O)O)N)N	CJAKICFNOPQESD-YUMQZZPRSA-N	No	-4.1	275.148	0
57465920	SCHEMBL15819131			C12H19NO	CC(CC1=CC=C(C=C1)CCOC)N	QTJRPXKMVKLTBY-SNVBAGLBSA-N	No	1.8	193.147	0
57077664	SCHEMBL1944338			C15H16O8	C1=CC(=CC2=C1C=CC(=O)O2)OCC3C(C(C(C(O3)O)O)O)O	SASGUKPECQJQDW-UHFFFAOYSA-N	No	-0.8	324.085	0
57082686	SCHEMBL250126			C21H31O9P	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)CC(C34C)OP(=O)(O)O)O	KMGPWQADWXLYBW-XGLKVNEASA-N	No	-0.5	458.171	0
57048262	NA			C10H21N2O3S-	CCCCCCCCCN(C(=O)N)S(=O)[O-]	KGBFGLDUPFQTRR-UHFFFAOYSA-M	No	2.6	249.127	-1
57345803	NA			C15H10O23S4-8	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]	DFUIQRFOZCCCKK-UHFFFAOYSA-F	Yes	NA	685.85	-8
57374143	ALPHA-ALANYL-L-ISOLEUCINE			C9H18N2O3	CCC(C)C(C(=O)C(C)N)(C(=O)O)N	IBHVERQDAODXEM-ATVXKPNKSA-N	No	-2.4	202.132	0
57419819	SCHEMBL7865267			C16H26N2O	CCCNC1(CCC2=C(C1)C(=CC=C2)O)NCCC	BGDIYVXNGQRWGI-UHFFFAOYSA-N	No	3.1	262.205	0
57070912	2-hydroxy-methyleneindoline			C9H9NO	C=C1C(NC2=CC=CC=C12)O	JHNSJDJARZHXEF-UHFFFAOYSA-N	No	1.3	147.068	0
57296127	SCHEMBL14438106			C2H5O3S2-	C(CS)OS(=O)[O-]	JZQGMAIKKZTNDW-UHFFFAOYSA-M	No	-0.4	140.968	-1
57136270	NA			C19H30O	CC12CCCC1C3CCC4(CCC=CC4(C3CC2)C)O	UZSDMSXBOAUFNY-KLWXTTHGSA-N	No	5.4	274.23	0
57404265	CHEMBL2024184			C16H14FN3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=C(C=C3)F	FMSAQAUUWDLQNC-UHFFFAOYSA-N	No	1.9	331.079	0
57127013	SCHEMBL6898445			C20H38O4	CCCCCCCCC(CC(CCCCCCC)C(=O)O)C(=O)O	SMUKSGJHVUYSQV-UHFFFAOYSA-N	No	7.4	342.277	0
57494375	NA			C12H22O12	C(C1C(C(C(C(O1)O)O)(C2(C(OC(C(C2O)O)O)CO)O)O)O)O	IDJITIJRYKUXEO-LXQZTTDRSA-N	No	-5.8	358.111	0
57395641	CHEMBL1917285			C24H32F2N2O2	COC1=C(C=CC(=C1)CCN2CCN(CC2)CCCC3=CC=C(C=C3)F)OCCF	JDEPOZXGNBBGMI-UHFFFAOYSA-N	No	4.7	418.243	0
57210353	NA			C48H94N2O6+2	CCCCCCCCC=CCCCCCCCC(=O)OC(C[N+](C)(C)CCO)C(C[N+](C)(C)CCO)OC(=O)CCCCCCCC=CCCCCCCCC	QTTCYQIHWOOOHO-UHFFFAOYSA-N	No	13.8	794.711	2
57488202	SCHEMBL4662374			C19H30O3	CC12CCC3C(C1CCC2O)CC(=O)C4C3(CCC(C4)O)C	PBLALJOWRGPTAX-CMAQOVEGSA-N	No	2.6	306.219	0
57299708	SCHEMBL9227053			C4H9BrNO5P	CC(NC(=O)CBr)OP(=O)(O)O	ZIQSQQGKKUBEPE-UHFFFAOYSA-N	No	-0.9	260.94	0
57404262	CHEMBL2023603			C23H21N3O3S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC(=CC=C3)OCC4=CC=CC=C4	IJYQEZZFKFQXIE-UHFFFAOYSA-N	No	3.3	419.13	0
57174815	NA			C2H2O2S4	C1(SSSS1)C(=O)O	QVFGBXDPRZADDA-UHFFFAOYSA-N	No	1.3	185.894	0
57373632	ALPHA-ALANYL-L-LEUCINE			C9H18N2O3	CC(C)CC(C(=O)C(C)N)(C(=O)O)N	FMSBBPAUMXSMNT-IMTBSYHQSA-N	No	-2.4	202.132	0
57123435	NA			C12H22O11	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	HDTRYLNUVZCQOY-CAPXFGMSSA-N	No	-4.2	342.116	0
57418897	SCHEMBL20544792			C11H15NO2	C1=CC=C2C(=C1)OC(O2)CCCCN	DHGZKGPFBWWTBC-UHFFFAOYSA-N	No	1.9	193.11	0
57240681	SCHEMBL7118589			C12H10NO3+	C1=CC=C(C=C1)O[N+](=O)OC2=CC=CC=C2	ZJBBEUNUNMFZJD-UHFFFAOYSA-N	No	3.5	216.066	1
57200748	SCHEMBL330010			C5H9NO3	CC(C(=O)OC(=O)C)N	QUOVLHDHXBFXMV-VKHMYHEASA-N	No	-0.6	131.058	0
57187000	NA			C9H8NO+	C1C=CC(=O)C2=CC=CC=[N+]21	KORSMICXOOSNFV-UHFFFAOYSA-N	No	1.3	146.061	1
57047087	SCHEMBL5532328			C15H29N5O6	C(CC(C(=O)OC(=O)CCC(C(=O)OC(=O)C(CCCN)N)N)N)CN	PQWQXUYFTRPHRW-MXWKQRLJSA-N	No	-3.2	375.212	0
57096151	SCHEMBL120720			C10H7N9	C1=C2C(=NC=N1)N(C=N2)N3C=NC4=C3N=CN=C4N	QKHRPRIWXXYWHG-UHFFFAOYSA-N	No	-0.1	253.082	0
57461595	SCHEMBL675658			C22H31N9O13P3S+	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)OP(=O)(O)OP(=O)(O)O	YNIYKGRKKHOSHG-BODDMCSASA-O	No	-3.7	754.097	1
57221515	79639-04-6			C13H23N	CCCCCCCCCC1=CC=CN1	GPRHFTZHIFMTGJ-UHFFFAOYSA-N	No	6.6	193.183	0
57204084	SCHEMBL524155			C16H17N3O5S	CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	BOEGTKLJZSQCCD-HFAKWTLXSA-N	No	-2.1	363.089	0
57278207	NA			C50H102O2	CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCO)O	WGWKYDAUDFDTLK-UHFFFAOYSA-N	No	23.8	734.788	0
57144585	SCHEMBL4110395			C19H26O3	CC12CCC3C(C1CCC2=O)CC(C4=CC(=O)CCC34C)O	WVAMBAWFDOYFOD-UKECXQCXSA-N	No	1.5	302.188	0
57291570	SCHEMBL9425953			C8H10Br2O2	CC1(C(C1OC=O)C=C(Br)Br)C	OWGUEIVWRALUTH-UHFFFAOYSA-N	No	3.3	297.903	0
57302159	sulphonyl vinyl ether			C2H3O3S-	C=COS(=O)[O-]	RBBXSUBZFUWCAV-UHFFFAOYSA-M	No	-0.2	106.98	-1
57347659	P-Glycoprotein Inhibitor, C-4			C23H18ClNO4	COC1=C(C=CC(=C1)C=CC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)Cl)O	SFYVLZRWJCFMTJ-UHFFFAOYSA-N	No	4.8	407.092	0
57099045	SCHEMBL273313			C5H7NO4P+	C1=CC=[N+](C=C1)OP(=O)(O)O	YCCZMBDWPFSSGM-UHFFFAOYSA-O	No	-0.2	176.011	1
57269717	SCHEMBL465128			C5H6O4	CC(=O)CC(=O)OC=O	FKPFSISEWIVTIT-UHFFFAOYSA-N	No	-0.2	130.027	0
57129469	SCHEMBL124980			C9H23N3O3P+	CCCCCO[P+](=O)ONCCNCCN	NALYZIIRSORNFY-UHFFFAOYSA-N	No	0.2	252.148	1
57032410	SCHEMBL1456066			C11H15N3O4	CC1C(C(C(O1)N2C=C(C(=NC2=O)N)C=C)O)O	WLXYZJRKLHXRBP-AFBKUMPFSA-N	No	-1.1	253.106	0
57197621	SCHEMBL233121			C9H12FN3O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)F	NVZFZMCNALTPBY-AYZDMWBASA-N	No	-1.1	245.081	0
57071915	NA			C33H25N3O3	C1=CC=C(C=C1)C(=C2C3C=C(C2C4=C(NC(=C34)O)O)C(C5=CC=CC=C5)(C6=CC=CC=N6)O)C7=CC=CC=N7	BGMFKVSFWQIZAY-UHFFFAOYSA-N	No	4.7	511.19	0
57080152	NA			C4H5N2+	C[C+]1N=CC=N1	VWYIDLZQHHGLKI-UHFFFAOYSA-N	No	-0.1	81.045	1
57055062	SCHEMBL27920			C10H16Cl2O2	C(CCCC(=O)CCl)CCCC(=O)Cl	ZWKPLZXTHPYAAC-UHFFFAOYSA-N	No	3.3	238.053	0
57327735	CHEMBL2018183			C20H22F3N5O3S	CC1=C(C(=NC(=N1)NCC(F)(F)F)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	PJXRQVKQIYGULL-NODPJGRNSA-N	No	3.6	469.14	0
57177126	NA			C20H16N2	C1=CC=C2C(=C1)C=CC=C2NC3=C(C4=CC=CC=C4C=C3)N	CDRVGIWPNWCSNN-UHFFFAOYSA-N	No	5.3	284.131	0
57339238	Edta disodium			C10H14N2Na2O8	C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]	ZGTMUACCHSMWAC-UHFFFAOYSA-L	Yes	NA	336.055	0
57339642	UNII-63KF469V7T			C207H308N56O58S	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)N	IDLFZVILOHSSID-OVLDLUHVSA-N	No	-19.7	4540.266	0
57473071	Atropine sulfate			C34H48N2O10S	C[NH+]1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.C[NH+]1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.[O-]S(=O)(=O)[O-]	HOBWAPHTEJGALG-UHFFFAOYSA-N	Yes	NA	676.303	0
57351368	Nicotine bitartrate			C18H30N2O14	CN1CCCC1C2=CN=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.O.O	LDMPZNTVIGIREC-CZEDPBFNSA-N	Yes	NA	498.17	0
57336511	Cubicin			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-FFVKDPQBSA-N	No	-5.1	1619.71	0
57376310	CTK1A4614			C18H33O4-	CCCCCC=CCC=CCCCCCCCC(=O)O.O[O-]	OWUNNNIQSXHATD-UHFFFAOYSA-M	Yes	NA	313.238	-1
57417070	Bleomycin sulfate			C55H84N17O21S3+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O	OYVAGSVQBOHSSS-YRSNYMMHSA-O	No	-7.5	1414.519	1
57369545	prednisolone sodium phosphate			C21H27Na2O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]	VJZLQIPZNBPASX-UHFFFAOYSA-L	Yes	NA	484.124	0
57349791	DMPS			C3H8NaO3S3	C(C(CS(=O)(=O)O)S)S.[Na]	UHTVFSCCUGCUPJ-UHFFFAOYSA-N	Yes	NA	210.953	0
57336513	Blenoxane			C55H85N17O25S4	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)[O-]	WUIABRMSWOKTOF-FOBMNYSPSA-N	Yes	NA	1511.479	0
57417283	Oligomycin			C45H74O11	CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	MNULEGDCPYONBU-YNZHUHFTSA-N	No	7.1	790.523	0
57369871	Milbemycin D			C33H48O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C(C)C	BWCRYQGQPDBOAU-UHFFFAOYSA-N	No	4.1	556.34	0
57370201	nickel formate dihydrate			C2H8NiO6	C(=O)O.C(=O)O.O.O.[Ni]	JNNPXNWKTPYKED-UHFFFAOYSA-N	Yes	NA	185.967	0
57397142	EL-857			C21H41N5O11	CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N)OC1OC4C(C(C(C(O4)CO)N)O)O)O	XZNUGFQTQHRASN-PSDDYZKFSA-N	No	-7	539.28	0
57369926	Sp-Camps			C16H27N6O5PS	CC[NH+](CC)CC.C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=S)(O1)[O-]	OXIPZMKSNMRTIV-UHFFFAOYSA-N	Yes	NA	446.15	0
57339252	Enniatin A			C36H63N3O9	CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)CC)C)C(C)C	TWHBYJSVDCWICV-BHZTXFQCSA-N	No	7.6	681.456	0
57349315	SODIUM CHOLATE			C24H39NaO5	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	NRHMKIHPTBHXPF-RLWQFIAZSA-M	Yes	NA	430.27	0
57351886	WAY-100635 maleate			C29H38N4O6	COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4.C(=CC(=O)O)C(=O)O	XIGAHNVCEFUYOV-UHFFFAOYSA-N	Yes	NA	538.279	0
57349063	34304-82-0			Cl2H8NiO4	O.O.O.O.Cl[Ni]Cl	JVYLIMILBNDJRH-UHFFFAOYSA-L	Yes	NA	199.915	0
57369692	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-PAPOWABQSA-N	No	6.8	400.334	0
57150984	Propenylacrylic Acid			C6H8O2	CC=CC(=C)C(=O)O	ALLFLSZNSYXGNQ-UHFFFAOYSA-N	No	1.4	112.052	0
57416896	3083-77-0			C9H12N2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DRTQHJPVMGBUCF-PDVZPSIWSA-N	No	-2	244.07	0
57041571	27178-64-9			C21H36O3	CC12CCCCC1CCC3C2CCC4(C3CCC4CC(O)(O)O)C	IHLXICMZQRPJCC-CXRGACBVSA-N	No	5.7	336.266	0
57325515	39011-90-0			C23H28O11	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	QQUHMASGPODSIW-HHJHNQKJSA-N	No	-1	480.163	0
57348640	octanoylcarnitine chloride			C15H29ClNO4-	CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.[Cl-]	MYMFUYYXIJGKKU-UHFFFAOYSA-M	Yes	NA	322.179	-1
57373095	Sodium Imidazole			C3H4N2Na	C1=CN=CN1.[Na]	YNCPXBIZAPNQIJ-UHFFFAOYSA-N	Yes	NA	91.027	0
57348146	136440-73-8			C24H31FO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCF	QOEJEWOZMFGMLR-FAYABKTRSA-N	No	3.7	450.205	0
57352181	GGACK			C14H25ClN6O5	C(CC(C(=O)CCl)NCC(=O)NC(=O)C(CCC(=O)O)N)CN=C(N)N	XBPBJFWGYUJISD-UHFFFAOYSA-N	No	-4.8	392.157	0
57447737	Milbemycin A4			C32H46O7	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C	VOZIAWLUULBIPN-JPTZZXABSA-N	No	3.6	542.324	0
57369654	2-Methylthio-ADP trisodium salt			C11H14N5Na3O10P2S	CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+]	DYNGCIHMNWOBSU-CAWYGCLLSA-K	Yes	NA	538.963	0
57417192	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-QGKVIQPQSA-N	No	-1.3	665.305	0
57369723	Milbemycin A3			C31H44O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C	ZLBGSRMUSVULIE-UHFFFAOYSA-N	No	3.1	528.309	0
57369551	beta-Bungarotoxin			C50H70O14	CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)C=O)O)C)C)(OC6(CC5)C)C	LYTCVQQGCSNFJU-PJLYXUTNSA-N	No	3.7	894.477	0
57417071	AURANOFIN			C20H35AuO9PS+	CC[PH+](CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+]	AUJRCFUBUPVWSZ-BQWBZISASA-N	Yes	NA	679.141	1
57346754	111865-28-2			C24H33N5O8S	CN1CCN(CC1)C2=NC3=C(C(=N2)N4CCCC4)SCCC3.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	JPEJOCSYKFUFTB-UHFFFAOYSA-N	Yes	NA	551.205	0
57358455	CTK2F3183			C58H76O8	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O	MPSOHXLZDRQABN-NSPWHSJZSA-N	Yes	NA	900.554	0
57402144	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-BLWQTPMCSA-N	Yes	NA	602.2	0
57358608	7240-15-5			C29H50O	CC(C)CCCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C	FYHRVINOXYETMN-DXZIHLEGSA-N	No	8.8	414.386	0
57395308	17-DMAG			C32H48N4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC	KUFRQPKVAWMTJO-UEMAMXQXSA-N	No	2	616.347	0
57345804	Poly (hexamethylene biguanide) hydrochloride			C10H23N5	CC(=NCCCCCCNC(=NC)N)N	SAGIGHPRUJPLKX-UHFFFAOYSA-N	No	-0.4	213.195	0
57354877	14-Hydroxydocosahexaenoate			C22H31O3-	CCCCCCCCC(C=CC=CC=CC=CC=CC=CC(=O)[O-])O	RLCOKXQEBHOCJC-UHFFFAOYSA-M	No	7.2	343.227	-1
57336518	CB-7630			C26H33NO2	CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4C5=CN=CC=C5)C)C	UVIQSJCZCSLXRZ-CKFSHRNPSA-N	No	5.2	391.251	0
57461988	Americium dioxide			AmO2-4	[O-2].[O-2].[Am]	ZOWLEBRGBVSOFL-UHFFFAOYSA-N	Yes	NA	275.051	-4
57357334	110043-85-1			C15H20O3	CC1CC(=O)C23C1CCC2(C=C(C3C)C(=O)O)C	LFKSRWRSZVCLFJ-JMAFBPSCSA-N	No	2.5	248.141	0
57450460	SCHEMBL3416683			C18H24N2O3	COC1=C(C=C(C=C1)C2CNC(=O)NC2)OC3CC4CCC3C4	LITNEAPWQHVPOK-RBOXIYTFSA-N	No	2.6	316.179	0
57369751	TIAMULIN FUMARATE			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-RSPSEYBGSA-N	Yes	NA	609.334	0
57404062	17-DMAG			C32H48N4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC	KUFRQPKVAWMTJO-YTGXWJMDSA-N	No	2	616.347	0
57358683	76674-42-5			C36H39ClF3N3O7S	CC(C)(C(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)OC5=CC=C(C=C5)Cl.C(=CC(=O)O)C(=O)O	JBORFEYUVHRCGB-UHFFFAOYSA-N	Yes	NA	749.215	0
57390074	AP26113			C26H34ClN6O2P	CN(C)C1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4P(=O)(C)C)Cl)OC	OVDSPTSBIQCAIN-UHFFFAOYSA-N	No	4.8	528.217	0
57351021	56-59-7			C46H65N13O11S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	SFKQVVDKFKYTNA-MWKWFOLHSA-N	No	-3.5	1039.437	0
57486087	Betamethasone 17-valerate			C27H37FO6	CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO	SNHRLVCMMWUAJD-CQSFNGLDSA-N	No	3.6	476.257	0
57351104	Androstan-17-one,3,11-dihydroxy-, (3a,5a,11b)-			C19H30O3	CC12CCC(CC1CCC3C2C(CC4(C3CCC4=O)C)O)O	PIXFHVWJOVNKQK-OMMKLWAESA-N	No	2.5	306.219	0
57396865	Flobetair			C20H25FN2O3	CNC1=CC=C(C=C1)C=CC2=CN=C(C=C2)OCCOCCOCCF	YNDIAUKFXKEXSV-NSCUHMNNSA-N	No	3.5	360.185	0
57369860	Carbocyclic thromboxane A2			C22H36O3	CCCCCC(C=CC1CC2CC(C2)C1CC=CCCCC(=O)O)O	ZIWNJZLXPXFNGN-ANSLWWGBSA-N	No	5.5	348.266	0
57339150	17DMAG			C32H49ClN4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC.Cl	DFSYBWLNYPEFJK-WIUPTDLCSA-N	Yes	NA	652.324	0
57354184	UNII-ESB1R6Q6JU			C13H27N3O5	CC(=O)NCCCC(C(=O)O)NC(=O)C.CN(C)CCO	CGSDOMROKWCZRT-QRPNPIFTSA-N	Yes	NA	305.195	0
57475028	isoquinoline hydrobromide			C9H8BrN	C1=CC=C2C=NC=CC2=C1.Br	SHLPPXXKRFINFY-UHFFFAOYSA-N	Yes	NA	208.984	0
57369865	74885-25-9			C21H29N3O5	CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(=O)N.C(=CC(=O)O)C(=O)O	CPKKAPVEISWTGZ-UHFFFAOYSA-N	Yes	NA	403.211	0
57402549	CHEMBL1910972			C16H20ClF3N4O4	C1=CC=C(C=C1)C(=O)NC(CCCN=C(CCl)N)C(=O)N.C(=O)(C(F)(F)F)O	WUSNMVYWOLUWDD-MERQFXBCSA-N	Yes	NA	424.113	0
57369929	(3R,5S)-Fluvastatin Sodium Salt			C24H25FNNaO4	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]	ZGGHKIMDNBDHJB-STYNFMPRSA-M	Yes	NA	433.167	0
57269290	methylisothiazolone			C4H5NOS	CC1=NS(=O)C=C1	KFGWEMFTDGCYSK-UHFFFAOYSA-N	No	-0.2	115.009	0
57357418	CTK3E9873			C37H67NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	ULGZDMOVFRHVEP-FXYCZVHTSA-N	No	2.7	733.461	0
57357938	CTK1C3014			C36H28O16	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4OC(=O)C5=CC(=C(C(=C5)O)O)O)O)C6C(CC7=C(C=C(C=C7O6)O)O)O)O)O	CKDOBTPKUHSESZ-UHFFFAOYSA-N	No	0.8	716.138	0
57348310	141433-28-5			C23H43GdN3O11	CCON(CCNCCN)CC1=CC=CC=C1.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.[Gd]	JYHSLOLAKOJLMR-UHFFFAOYSA-N	Yes	NA	695.214	0
57355760	91414-09-4			C25H42O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)(C)O)C	AWOYSFVQDVPMBW-ILBALBRESA-N	No	5.1	406.308	0
57369736	3,3'-Dipropylthiacarbocyanine iodide			C23H25IN2S2	CCCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CCC.[I-]	JGTCEHAVVINOPG-UHFFFAOYSA-M	Yes	NA	520.05	0
57346741	111451-13-9			C8H11NaO10	C(CC(=O)[O-])C(=O)O.C(C(C(=O)O)O)(C(=O)O)O.[Na+]	HEVUDNOESBVZAL-UHFFFAOYSA-M	Yes	NA	290.025	0
57351760	Androst-4-en-3-one,6,17-dihydroxy-, (6b,17b)-			C19H28O3	CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O	XSEGWEUVSZRCBC-AYJBZCAQSA-N	No	2	304.204	0
57351863	Tetradecylthioacrylic acid			C17H32OS	CCCCCCCCCCCCCCC(=C)C(=O)S	AEJQRFGWGRBJPW-UHFFFAOYSA-N	No	8.2	284.217	0
57395153	coumermycin a1			C55H59N5O20	CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O	WTIJXIZOODAMJT-QKXITESVSA-N	No	4.6	1109.375	0
57348466	144796-42-9			C23H42INO4P+	C[N+](C)(C)CC(CCCCCCCCCCCCC1=CC(=CC=C1)I)OP(=O)(O)O	VOFGDAZEYNICAF-UHFFFAOYSA-O	No	6.8	554.19	1
57355552	D-Glutamamide,L-alanyl-N5-tricyclo[3.3.1.13,7]dec-1-yl-			C18H31N4O4-	CC(C(=O)NC(CCC(=O)O)C(=O)N)N.C1C2CC3CC1CC(C2)(C3)[NH-]	YYTUJEKXNKYLDT-CKDWGAALSA-N	Yes	NA	367.235	-1
57346670	109791-13-1			C12H17Cl2NO3P-	CCCCCCOP(=O)(NC1=C(C=CC(=C1)Cl)Cl)[O-]	KFTDOKAFZCTUQM-UHFFFAOYSA-M	No	4.3	324.032	-1
57391679	Idraparinux sodium			C38H55Na9O49S7	COC1C(OC(C(C1OC)OC)OC2C(C(C(OC2C(=O)[O-])OC3C(OC(C(C3OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC4C(C(C(OC4C(=O)[O-])OC5C(OC(C(C5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	MVPQUSQUURLQKF-ABIFMKGDSA-E	Yes	NA	1725.894	0
57352668	68639-24-7			C6H4ClIN2O3S	C1=CC(=C(C=C1S(=O)(=O)O)I)[N+]#N.[Cl-]	MJWWKFRTJHTHSL-UHFFFAOYSA-N	Yes	NA	345.868	0
57369672	L-NIO 2HCl			C7H17Cl2N3O2	CC(=NCCCC(C(=O)O)N)N.Cl.Cl	RYCMAAFECCXGHI-UHFFFAOYSA-N	Yes	NA	245.07	0
57347095	Osmium,bis(2,6-dimethylphenyl)dioxo-, (T-4)-			C8H10O2Os	CC1=CC(=CC=C1)C.O=[Os]=O	AEFWXEAPMAROBH-UHFFFAOYSA-N	Yes	NA	330.03	0
57349007	Naphthalenol,dihydrogen phosphate			C10H7O3P	C1=CC=C2C(=C1)C=CC=C2O[P+](=O)[O-]	DOUPMKZWDYCBSH-UHFFFAOYSA-N	No	2.4	206.013	0
57358472	CTK2F4751			C26H43NO8S	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C	DKXXSIJHWWVNMO-GFVXETTFSA-N	No	3.9	529.271	0
57346346	103793-22-2			C13H17BrN2O2	C[NH+]1CN(C=C1)CC(=O)C2=CC(=CC=C2)OC.[Br-]	ASCIQIVNWKGROC-UHFFFAOYSA-N	Yes	NA	312.047	0
57353551	1-(2-methoxyethyl)-2-methyl-4,9-dioxo-3-(pyrazin-2-ylmethyl)-4,9-dihydro-1H-naphtho[2,3-d]imidazolium bromide			C20H21BrN4O3	CC1[NH+](C2=C(N1CC3=NC=CN=C3)C(=O)C4=CC=CC=C4C2=O)CCOC.[Br-]	OOLCTHGNPMKPRV-UHFFFAOYSA-N	Yes	NA	444.08	0
57346848	114783-67-4			C26H35BrN6O14S2	C1=CC(=C(C(=C1O)Br)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)OSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	OXTONYVFPDQBAZ-XUXIUFHCSA-N	No	-6.8	798.084	0
57350494	Adrenaline sulfate			C9H15NO7S	CNCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O	NDOXJVMFOWUYBP-UHFFFAOYSA-N	Yes	NA	281.057	0
57358545	(2S)-7-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chroman-4-one			C22H24O11	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O	QSLBWGKNSBMTJL-JVOCXJTHSA-N	No	0	464.132	0
57346825	114319-00-5			C17H32N8	CC(=NNC(=NC1CCCCC1)N)C=NNC(=NC2CCCCC2)N	SRKQUQMCVHDJDD-UHFFFAOYSA-N	No	1.8	348.275	0
57412324	UNII-99N289ZQ8L			C51H75Na13O60S13	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)COS(=O)(=O)[O-])OC6C(C(C(C(O6)COS(=O)(=O)[O-])OC7C(C(C(C(O7)COS(=O)(=O)[O-])OC8C(C(C(C(O8)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	PHIUHBOJEMIHQZ-YAPWIAIGSA-A	Yes	NA	2361.786	0
57478179	Ammonium citrate			C6H20N3O7+3	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[NH4+].[NH4+].[NH4+]	YWYZEGXAUVWDED-UHFFFAOYSA-Q	Yes	NA	246.13	3
57348704	CTK4C6750			C42H56N4O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)C(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O	NAJDZKGRZBLNON-MANRWTMFSA-N	No	5.8	728.415	0
57333099	Idasal			C11H18ClNO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)N.Cl	YGRFXPCHZBRUKP-WJRQTEJMSA-N	Yes	NA	247.098	0
57352304	Zinc adenosine triphosphate			C10H12N5O13P3Zn2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Zn+2].[Zn+2]	LUBIZJXRGSXTNL-IDIVVRGQSA-J	Yes	NA	632.82	0
57349872	41708-93-4			C18H35N3O13	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC(C(CO)O)C(C(C=O)N)O)CO)N)O)O)O	HBAVVSYNWHLVDB-RUWXSHTBSA-N	No	-7.9	501.217	0
57358473	CTK2F6418			C26H45NO9S2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OS(=O)(=O)O)C)O)C	GLVWZDCWCRWVFM-GNJRULOOSA-N	No	3.2	579.254	0
57354691	Asenapine maleate			C21H20ClNO5	CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=CC(=O)O)C(=O)O	GMDCDXMAFMEDAG-CTHHTMFSSA-N	Yes	NA	401.103	0
57383951	Onexton			C32H44ClN2O12PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl.C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2	APQDBWGZCQHKHQ-SHSUDHJHSA-N	Yes	NA	746.204	0
57164040	ZORUBICIN			C34H35N3O10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O	FBTUMDXHSRTGRV-BJISBDEGSA-N	No	3.8	645.232	0
57369523	Vitamin D3 sulfate			C27H44O4S	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OS(=O)(=O)O)C	CAVKNZYPPDUUIT-RWDMXNMGSA-N	No	7.6	464.296	0
57327010	209984-68-9			C23H27N3O4	CC(C)C(C(=O)NC(C)C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)O	JURYTIUJMYPBNN-GKCIPKSASA-N	No	2.5	409.2	0
57339460	UNII-0JD3P48M9V			C42H52N8O8	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CC7(CN6C(=O)C(C(C)C)NC(=O)OC)OCCO7)NC(=O)OC	YMCAVGXTSCNFDE-BBACVFHCSA-N	No	4.2	796.391	0
57358944	86701-33-9			C27H44O4	CC(CC(CC(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	NHRGJVVEKNHIIE-SQEUQIOMSA-N	No	3.9	432.324	0
57179268	5'-Amino-5'-deoxythymidine			C10H15N3O4	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN)O	PYWLBQPICCQJFF-ALKRTJFJSA-N	No	-1.4	241.106	0
57358270	57637-90-8			C43H55ClO6	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C.CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	UXABTFQMPIXAJM-CMLWWYCXSA-N	Yes	NA	702.369	0
57348666	149756-98-9			C17H16N3O3-	CN(C1=NC2=CC=CC=C2N1CC3=CC(=CC=C3)OC)C(=O)[O-]	JBTKKBCTULDDPU-UHFFFAOYSA-M	No	3.4	310.119	-1
57347950	Benzenamine,2-methoxy-4-(propylthio)-			C10H15NS	CCCC1=CC(=C(C=C1)SC)N	FXLMUHKKWITZMZ-UHFFFAOYSA-N	No	3.1	181.093	0
57435897	Aluminum chlorhydrate			AlClH	[Al].Cl	DVBBEGGVSYJLME-UHFFFAOYSA-N	Yes	NA	62.958	0
57348450	144334-52-1			C41H62N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N	GUXCJKRYHLCHKV-YLCPRDBESA-N	No	-3.3	978.405	0
57346515	Thymidine5'-(trihydrogen diphosphate), 3'-azido-3'-deoxy-			C10H13N5O8P2+2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)O[P+](=O)O)N=[N+]=[N-]	JBESNWHTWMANIA-XLPZGREQSA-P	No	-0.2	393.024	2
57347408	CTK4B5954			C13H19N5O6	CC1(CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-])CCC(=O)O	PBRKCSJDBPPXGO-ZNZYSOMVSA-N	No	-0.2	341.134	0
57347647	61733-92-4			C18H23ClN2OS	CC(CNC)CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC.Cl	QQSHLCFVEORDPG-BTQNPOSSSA-N	Yes	NA	350.122	0
57356914	4-Carboxyethylphenylglyoxal-bis(N-methylthiosemicarbazone)			C15H20N6O2S2	CNC(=S)NN=CC(=NNC(=S)NC)C1=CC=C(C=C1)CCC(=O)O	ZNINVKMGYTYFBI-UHFFFAOYSA-N	No	1.5	380.109	0
57353776	82441-98-3			C14H25NO11	CC(=O)NC(C=O)C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O	HESSGHHCXGBPAJ-CPILJXNNSA-N	No	-5	383.143	0
57358160	CTK1H0831			C30H48O4	CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C	QGNVMEXLLPGQEV-CBTLCSIXSA-N	No	5.8	472.355	0
57347155	1224-94-8			C19H28O	CC12CCC3C(C1CC=C2)CC=C4C3(CCC(C4)O)C	QVHPTAJAHUONLV-BDPHEOEISA-N	No	4.5	272.214	0
57353514	CTK5E4616			C46H87NO13	CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	HLIJNIKSBCIDGO-QAWHJMLTSA-N	No	9.1	861.618	0
57358339	62057-27-6			C38H50O4	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	RVXHNBHNODFRPZ-MXIMNEBJSA-N	Yes	NA	570.371	0
57350224	2-AMMONIO-4-OXOBUTANOATE			C4H7NO3	C(C=O)C(C(=O)[O-])[NH3+]	HOSWPDPVFBCLSY-UHFFFAOYSA-N	No	-3.3	117.043	0
57357928	312623-77-1			C7H8BiO7	C1=C(C=C(C2=C1O[Bi]O2)O)C(=O)O.O.O	QYRZNUWUKYCZNU-UHFFFAOYSA-L	Yes	NA	413.007	0
57331749	CHEMBL2019090			C23H27FN2O4	CCC1=C(C=C(C(=O)N1CC2=CC=C(C=C2)F)C(=O)NC3(CCCCC3)C(=O)O)C	JIYXOJFSPOFZPY-UHFFFAOYSA-N	No	3.4	414.195	0
57370881	1881-37-4			C18H23FO2	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4F)O	QZFXMXJXAUMHQR-KWYCKUBMSA-N	No	4.1	290.168	0
57346917	116696-26-5			C52H72CuO12	CC(C)C1=CC(=C(C(=C1)C(=O)O)O)C(C)C.CC(C)C1=CC(=C(C(=C1)C(=O)O)O)C(C)C.CC(C)C1=CC(=C(C(=C1)C(=O)O)O)C(C)C.CC(C)C1=CC(=C(C(=C1)C(=O)O)O)C(C)C.[Cu]	SMPFPQSEFFHTLQ-UHFFFAOYSA-N	Yes	NA	951.432	0
57358753	Technetium 3-amino-1-hydroxypropane-1,1-diphosphonate			C3H7NO7P2Tc	C(CN)C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].[Tc+4]	CDXMIFGNNICPFS-UHFFFAOYSA-J	Yes	NA	328.877	0
57346296	103122-78-7			C54H74N12O10	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)OC(CC(=O)O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)C6CCCN6)N	LDXNSTHVYZFZSY-BVACDCHESA-N	No	1.2	1050.565	0
57398040	CHEMBL1911274			C28H26FN5O3S	CCN(C)C(=O)C1=C(C=C(C=C1)C2=NC3=C(C=C2)C(C4=CC=CC=C4O3)C(C)(C)C(=O)NC5=NN=CS5)F	DZBKAUMYTFPJIS-HSZRJFAPSA-N	No	4.6	531.174	0
57134655	CYCLOCHLOROTINE			C24H31Cl2N5O7	CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO	PMBVHCCVEPYDSN-BADCMNFISA-N	No	0.2	571.16	0
57346526	106128-84-1			C44H70N12O11S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC(C(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)C)N)(C)C)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O	BBVOEYWBXSEVSR-BUNLGULJSA-N	No	-2.1	1006.473	0
57357013	Ethylnandrol			C20H32O	CCC1(CCC2C1(CCC3C2CCC4=CCCCC34)C)O	AOXRBFRFYPMWLR-CEXWFGIZSA-N	No	5.1	288.245	0
57347330	12628-19-2			C4H10HgNO2S	C[Hg].C(C(C(=O)O)N)S	SFKHTFSAQXCMQJ-JIZZDEOASA-N	Yes	NA	338.014	0
57346960	118045-71-9			C10H12N3O13P3-4	C1=CN(C(=O)N=C1N)C2C=C(C(C2O)O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	SDWSIGMPZFNONK-VDAHYXPESA-J	No	-6.6	474.958	-4
57347231	124325-94-6			C26H26BrN3O8	CC1(C(=O)C2=C3C(CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CBr)C(=O)OC	UQPQXFUURNIVNJ-RYZVSIALSA-N	No	3.4	587.09	0
57415651	al-0671			C14H19ClN6	C1CC2CC1CC2N=C(NC#N)NC3=CN=C(C=C3)N.Cl	ZIVGNHQBUJFAOF-QQQUOLKDSA-N	Yes	NA	306.136	0
57348519	145687-07-6			C42H64IN2O2-	CCCCCCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2OC1=CC=CC3N(C4=CC=CC=C4O3)CCC.[I-]	RMSRBCCWZVMFSJ-UHFFFAOYSA-M	Yes	NA	755.401	-1
57355524	89453-66-7			C19H32O8S2	CC12CCCC1C3C(CC2)C4(CCC(CC4CC3OS(=O)(=O)OS(=O)(=O)O)O)C	CYYNAUNXFCXECI-RNJGBNSYSA-N	No	3.8	452.154	0
57369795	U-51605			C20H32N2O2	CCCCCCC=CC1C2CC(C1CC=CCCCC(=O)O)N=N2	SRIZDZJPKIYUPZ-YYZRRKBYSA-N	No	5.3	332.246	0
57339223	Fumigaclavine C			C23H30N2O2	CC1CN(C2CC3=C(NC4=CC=CC(=C34)C2C1OC(=O)C)C(C)(C)C=C)C	OSICWVVWEXKSBD-LFAYTRTRSA-N	No	4.7	366.231	0
57347374	127207-06-1			C8H16CuN6S2+2	CCC(=NNC(=S)NC)C=NNC(=S)NC.[Cu+2]	YUAOROJGTBZHPA-UHFFFAOYSA-N	Yes	NA	323.017	2
57346578	Cholest-5-ene-3,26-diol,bis(hydrogen sulfate), (3b)- (9CI)			C27H46O8S2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)OS(=O)(=O)O)C)C)CO	IXKIUYXTLUBQMO-CCDZVGGQSA-N	No	6.4	562.263	0
57336521	Curcumol			C15H24O2	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C	QRMPRVXWPCLVNI-OFBDQPAMSA-N	No	2.8	236.178	0
57348334	Carbonic acid, calcium salt (1:1), mixt. with disodium phosphorofluoridate			CCaFNa2O6P+2	C(=O)([O-])[O-].[O-][P+](=O)OF.[Na+].[Na+].[Ca+2]	CCSMHSDLFHZICL-UHFFFAOYSA-L	Yes	NA	243.884	2
57357417	124399-51-5			C44H79NO19S	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.CCC(=O)O.C(C(C(=O)O)S)C(=O)O	BKKRRHRHFZPQSJ-XJQKCKGUSA-N	Yes	NA	957.497	0
57377137	3158-42-7			C8H5N4O6-	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN=CC(=O)[O-]	BUIUGEKEJZNTPU-UHFFFAOYSA-M	No	1.4	253.021	-1
57369943	Chlorophenol Red-beta-D-galactopyranoside			C25H22Cl2O10S	C1=CC=C(C(=C1)C(=C2C=CC(=O)C(=C2)Cl)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)Cl)S(=O)(=O)O	YOUWVNCQJOMMEU-MWJCSLLCSA-N	No	2.6	584.031	0
57977657	957118-49-9			C31H29F2N5O3	C1CCC2(C1)C(=O)N(C(CN2)C3=CC(=CC(=C3)F)F)CC(=O)NC4=CC5=C(CC6(C5)C7=C(NC6=O)N=CC=C7)C=C4	AZAANWYREOQRFB-UHFFFAOYSA-N	No	2.8	557.224	0
57514729	NA			C14H20NO3S-	CC(C)CC1=CC=C(C=C1)C(C)(C(=O)NC)S(=O)[O-]	DXYOMWZEXYIETG-CQSZACIVSA-M	No	1.8	282.116	-1
57655569	SCHEMBL13875642			C24H28N3O9P	CCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC4=CC=CC=C43	LTLPTJIZLWEJQU-NGIUZEQDSA-N	No	2.2	533.156	0
57507839	NA			C20H18F3N3O3S	CC1=C(C=CN=C1CS(=O)C2=C(C=CN2)NC(=O)C3=CC=CC=C3)OCC(F)(F)F	JCDDXQPKWDYONW-SSEXGKCCSA-N	No	3.6	437.102	0
57882748	CHEMBL3799802			C32H27Cl2N3O4	CC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC5=C(C=C4)C=C(C=C5)OC	DNTVJEMGHBIUMW-UHFFFAOYSA-N	No	6.8	587.138	0
57503823	UNII-D94N45262W			C16H27NO6	CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O	TZDUHAJSIBHXDL-LBPRGKRZSA-N	No	3.1	329.184	0
57503537	SCHEMBL3944296			C2H6O3S3	C(C(S)S)S(=O)(=O)O	LFMZAUAVVNWKHJ-UHFFFAOYSA-N	No	-0.1	173.948	0
57912459	CHEMBL2179195			C26H37N3O5S	CCCCN(C1CCOCC1)C2=C3N(C(=CS3)C4=C(C=C(C=C4OC)COCC)OC)N=C2OC	MKMSLJYQGXJIQH-UHFFFAOYSA-N	No	4.8	503.245	0
57511338	SCHEMBL1702340			C13H18N2O3	C1=CC=C(C=C1)CC(=O)OC(=O)C(CCCN)N	DPGWZABJMBOKRI-LLVKDONJSA-N	No	0.4	250.132	0
57695827	1-phenyl-4-methylpyridinium			C12H12N+	CC1=CC=[N+](C=C1)C2=CC=CC=C2	CQLJEXBTOWCQFE-UHFFFAOYSA-N	No	3.8	170.097	1
57519507	AK-77283			C21H23N3O2	CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO	FPOHNWQLNRZRFC-UHFFFAOYSA-N	No	3	349.179	0
57693582	4-((2-((4-Cyanophenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile			C22H16N6O	CC1=CC(=CC(=C1OC2=NC(=NC3=C2C=CN3)NC4=CC=C(C=C4)C#N)C)C#N	PFGKQRWHIVJCSQ-UHFFFAOYSA-N	No	4.6	380.139	0
57855696	Difamilast			C23H24F2N2O5	CCOC1=CC=CC=C1C(=O)NCC2=COC(=N2)C3=CC(=C(C=C3)OC(F)F)OC(C)C	VFBILHPIHUPBPZ-UHFFFAOYSA-N	No	4.8	446.165	0
57655576	SCHEMBL13875624			C22H30N3O9P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3	ZVGTZSPZQRRKQS-OGDZNKOFSA-N	No	1.8	511.172	0
57507836	NA			C30H32N4O2S	C1CCC(C(C1)CN2CCN(CC2)C3=CC=S4N3C5=CC=CC=C54)CN6C(=O)C7=C8CC(=C7C6=O)C=C8	NECWEYJHCZDCBG-LCDSEGRYSA-N	No	4.7	512.225	0
57655575	SCHEMBL13875660			C21H26N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(N3CCCC3C(=O)OC)OC4=CC=CC=C4	MFLPYOBUBPOYQQ-QJWXHWFKSA-N	No	1.1	495.141	0
57655577	SCHEMBL13875632			C21H28N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=CC=CC=C3	OJWKWUZAJXYJTK-CYWXQTJESA-N	No	1.3	497.156	0
57655579	SCHEMBL13875628			C22H30N3O9P	CCC(C)OC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3	ARGZIGNNTSMARD-UPCNGTTMSA-N	No	1.9	511.172	0
57655570	SCHEMBL13875618			C21H27BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C(C)C)C(=O)OC)OC3=CC=C(C=C3)Br	ORFHHKMMBPYTSC-NAFWADFMSA-N	No	2.2	575.067	0
57655571	SCHEMBL13875621			C20H26N3O9P	CCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3	PSRMQIKZQZSMFT-VNKVUJCCSA-N	No	0.9	483.141	0
57514051	Doxycycline hyclate			C46H58Cl2N4O18	[H+].[H+].CCO.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.[Cl-].[Cl-]	UHHHTIKWXBRCLT-VDBOFHIQSA-N	Yes	NA	1024.312	0
57515985	Doxycycline hyclate			C22H29ClN2O10	[H+].CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.O.[Cl-]	BRBIXBFDXBCEBV-WBYAVNBMSA-N	Yes	NA	516.151	0
57515973	Romidepsin			C24H36N4O6S2	CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C	OHRURASPPZQGQM-QDBHDZETSA-N	No	2.2	540.208	0
57516056	AK-72961			C35H40Cl2N4O6	[H+].[H+].CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.[Cl-].[Cl-]	JINNGBXKBDUGQT-UHFFFAOYSA-N	Yes	NA	682.232	0
57515976	Dextromethorphan hydrobromide			C18H28BrNO2	[H+].CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC.O.[Br-]	STTADZBLEUMJRG-IKNOHUQMSA-N	Yes	NA	369.13	0
57883097	Mertansine			C35H48ClN3O10S	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O	ANZJBCHSOXCCRQ-OQIPERMCSA-N	No	2.2	737.275	0
57507834	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-CPJOEXDVSA-N	No	6.9	785.352	0
57515149	bilirubin diglucuronide		HMDB0003325	C45H52N4O18	CC1=C(NC(=C1CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C=C6C(=C(C(=O)N6)C=C)C	SCJLWMXOOYZBTH-GIDSPALLSA-N	No	-0.2	936.328	0
57508779	Sodium inosinate			C10H11N4Na2O8P	C1=NC2=C(C(=N1)[O-])N=CN2C3C(C(C(O3)COP(=O)(O)[O-])O)O.[Na+].[Na+]	AANLCWYVVNBGEE-IDIVVRGQSA-L	Yes	NA	392.011	0
57953977	Eosin			C20H7Br4NaO5	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)[O-].[Na+]	YQGOJNYOYNNSMM-UHFFFAOYSA-M	Yes	NA	669.688	0
57568978	apicidin			C34H49N5O6	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC	JWOGUUIOCYMBPV-PYAAAQPJSA-N	No	4.4	623.368	0
57519545	GDC-0879			C19H18N4O2	C1CC(=NO)C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO	DEZZLWQELQORIU-UHFFFAOYSA-N	No	1.7	334.143	0
57704514	arabinofuranosyl-5-azacytosine			C8H12N4O5	C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N	NMUSYJAQQFHJEW-VRPWFDPXSA-N	No	-2.2	244.081	0
57514685	Ceftaroline fosamil			C22H21N8O8PS4	CCON=C(C1=NSC(=N1)NP(=O)(O)[O-])C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)O	ZCCUWMICIWSJIX-NQJJCJBVSA-N	No	1.6	684.01	0
57788673	Ulipristal			C28H35NO3	CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	HKDLNTKNLJPAIY-DWWOYTEKSA-N	No	2.9	433.262	0
57824323	LY 341495			C20H19NO5	C1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O	VLZBRVJVCCNPRJ-JQHMPQBSSA-N	No	-0.2	353.126	0
57518760	InAs			AsIn	[As].[In]	RPQDHPTXJYYUPQ-UHFFFAOYSA-N	Yes	NA	189.825	0
57928435	Peficitinib			C18H22N4O2	C1C2CC3CC(C2)(CC1C3NC4=C5C=CNC5=NC=C4C(=O)N)O	DREIJXJRTLTGJC-UHFFFAOYSA-N	No	1.9	326.174	0
57930198	1032825-19-6			C12H21N3O4S	CC(C)C1=NOC(=N1)N2CCC(CC2)COS(=O)(=O)C	QJWSXYVTYPMVON-UHFFFAOYSA-N	No	1.9	303.125	0
57514725	Orange G			C16H10N2Na2O7S2	C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)[O-])[O-].[Na+].[Na+]	HSXUHWZMNJHFRV-UHFFFAOYSA-L	Yes	NA	451.972	0
58449663	CHEMBL3360452			C42H60N8O6	CCC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3CCC(CC3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)CC)NC(=O)OC)NC(=O)OC	RZPCSXZVHAZURF-QAJFULJISA-N	No	5.9	772.464	0
58449829	CHEMBL3360446			C37H51F2N9O6	CC(C)C(C(=O)NC(C)C1=NC=C(N1)C2CCN(CC2)C3=C(C=C(C=C3F)C4=CN=C(N4)C5CCCN5C(=O)C(C(C)C)NC(=O)OC)F)NC(=O)OC	HQNSYOHJKOFGOV-VYNBWZAHSA-N	No	4.1	755.393	0
58449795	CHEMBL3359936			C45H50FN9O6	COC(=O)NC(C1=CC=CC=C1)C(=O)N2CCCC2C3=NC=C(N3)C4CCN(CC4)C5=C(C=C(C=C5)C6=CN=C(N6)C7CCCN7C(=O)C(C8=CC=CC=C8)NC(=O)OC)F	DDNKEGKHOZUVLU-IZSXRKQISA-N	No	5	831.387	0
58449436	CHEMBL3360444			C45H49F2N9O7	COC(=O)NC(C1=CC=CC=C1)C(=O)N2CCCC2C3=NC=C(N3)C4=CC(=C(C(=C4)F)N5CCC(CC5)C6=CN=C(N6)C7COCCN7C(=O)C(C8=CC=CC=C8)NC(=O)OC)F	FGZHNJDGXPZYIL-CDBYGCFJSA-N	No	4.2	865.372	0
58449702	CHEMBL3360449			C45H49F2N9O7	COC(=O)NC(C1=CC=CC=C1)C(=O)N2CCCC2C3=NC=C(N3)C4CCN(CC4)C5=C(C=C(C=C5F)C6=CN=C(N6)C7COCCN7C(=O)C(C8=CC=CC=C8)NC(=O)OC)F	BPGSUPDPWGRINA-CDBYGCFJSA-N	No	4.2	865.372	0
58449770	CHEMBL3359939			C39H53F2N9O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3CCN(CC3)C4=C(C=C(C=C4F)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)F)NC(=O)OC	QXMYDDOTYOEQQZ-GASGPIRDSA-N	No	4.4	781.409	0
58449445	CHEMBL3360447			C39H55F2N9O6	CC(C)C(C1=NC=C(N1)C2CCN(CC2)C3=C(C=C(C=C3F)C4=CN=C(N4)C5CCCN5C(=O)C(C(C)C)NC(=O)OC)F)NC(=O)C(C(C)C)NC(=O)OC	WMTBOXHSROUXJZ-YDPTYEFTSA-N	No	5.1	783.424	0
58449610	CHEMBL3360456			C40H58N8O4	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4CCC(CC4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)N(C)C)NC(=O)OC	MKNCFEZVUQNQCY-CVMOGPRWSA-N	No	5.5	714.458	0
58449826	CHEMBL3359938			C39H53F2N9O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3CCN(CC3)C4=C(C=C(C=C4F)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)F)NC(=O)OC	QXMYDDOTYOEQQZ-YDPTYEFTSA-N	No	4.4	781.409	0
58452234	SCHEMBL899559			C23H27ClO7	C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)Cl	OBWASQILIWPZMG-WLNBBENOSA-N	No	2	450.145	0
58449814	CHEMBL3360457			C43H54N8O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4CCC(CC4)C5=CN=C(N5)C6CCCN6C(=O)C(C7=CC=CC=C7)NC(=O)OC)NC(=O)OC	FKPXWDLRLTUVBL-LBDAVDJVSA-N	No	5.5	778.417	0
58449705	CHEMBL3360455			C46H54N8O4	CN(C)C(C1=CC=CC=C1)C(=O)N2CCCC2C3=NC=C(N3)C4CCC(CC4)C5=CC=C(C=C5)C6=CN=C(N6)C7CCCN7C(=O)C(C8=CC=CC=C8)NC(=O)OC	LUUHLEOWFWIQJP-XRUYLSRYSA-N	No	6.2	782.427	0
58449728	CHEMBL3360450			C36H48N8O6	CC(C(=O)N1CCCC1C2=NC=C(N2)C3CCC(CC3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C)NC(=O)OC)NC(=O)OC	DNCLIFNBBSUTDU-FIQNEZERSA-N	No	3.3	688.37	0
58449671	CHEMBL3360441			C41H58N8O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4CCC(CC4)(C)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	ZTZTZXQOAWCHGH-CRFGYTMBSA-N	No	5.8	758.448	0
58449853	CHEMBL3359937			C45H49F2N9O6	COC(=O)NC(C1=CC=CC=C1)C(=O)N2CCCC2C3=NC=C(N3)C4CCN(CC4)C5=C(C=C(C=C5F)C6=CN=C(N6)C7CCCN7C(=O)C(C8=CC=CC=C8)NC(=O)OC)F	XHCLLHCAPQNJIA-CDBYGCFJSA-N	No	5.1	849.377	0
58449730	CHEMBL3360451			C40H52N8O6	COC(=O)NC(C1CC1)C(=O)N2CCCC2C3=NC=C(N3)C4CCC(CC4)C5=CC=C(C=C5)C6=CN=C(N6)C7CCCN7C(=O)C(C8CC8)NC(=O)OC	MLISHLLJZMFNOL-HMZNYESTSA-N	No	4	740.401	0
58449833	CHEMBL3360445			C38H53F2N9O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC(=C(C(=C3)F)N4CCC(CC4)C5=CN=C(N5)C(C)N(C)C(=O)C(C(C)C)NC(=O)OC)F)NC(=O)OC	YHBIACHKJAHHLH-RHFBVIABSA-N	No	4.3	769.409	0
58449667	CHEMBL3360454			C43H56N8O4	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4CCC(CC4)C5=CN=C(N5)C6CCCN6C(=O)C(C7=CC=CC=C7)N(C)C)NC(=O)OC	CVANWBHYXJVJON-DZJIKNMZSA-N	No	5.9	748.442	0
58449433	CHEMBL3360443			C40H55F2N9O6	CC(C)C(C(=O)N1CCCCC1C2=NC=C(N2)C3CCN(CC3)C4=C(C=C(C=C4F)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)F)NC(=O)OC	YWJPIZATENOTGM-YRCZKMHPSA-N	No	4.8	795.424	0
58449782	CHEMBL3359940			C40H55F2N9O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC(=C(C(=C3)F)N4CCC(CC4)(C)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)F)NC(=O)OC	YJFZEIBTSJKEDO-ATVIEFTBSA-N	No	4.9	795.424	0
58449749	CHEMBL3360448			C37H51F2N9O6	CC(C)C(C(=O)NC(C)C1=NC=C(N1)C2=CC(=C(C(=C2)F)N3CCC(CC3)C4=CN=C(N4)C5CCCN5C(=O)C(C(C)C)NC(=O)OC)F)NC(=O)OC	RORCTOUKNHONSI-VYNBWZAHSA-N	No	4.1	755.393	0
58421399	R7128			C18H26FN3O6	CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)(C)F)OC(=O)C(C)C	MLESJYFEMSJZLZ-SHEGYKQHSA-N	No	1.3	399.181	0
58072532	SCHEMBL519905			C25H23FN4O3	COC1=CN(N=C(C1=O)C2=CC=NN2C3=CC=CC=C3)C4=C(C=C(C=C4)C5CCOCC5)F	PFQQSVKFDVADLG-UHFFFAOYSA-N	No	4.2	446.175	0
58496428	1218942-37-0			C21H19ClN4O2	CN1C(=O)C=C2C(=C1C3=CC(=CC=C3)N(C)C)C(=O)N(N2)C4=CC=CC=C4Cl	RGYQPQARIQKJKH-UHFFFAOYSA-N	No	3.2	394.12	0
58230583	1292290-42-6			C33H33NO3	CC#CC(CC(=O)O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)CN3CCC4(CC3)C=CC5=CC=CC=C45	FHRWHNJJQGSCQC-UHFFFAOYSA-N	No	4.1	491.246	0
58166196	Tildipirosin			C41H71N3O8	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CCCCC3)C)C)CN4CCCCC4	HNDXPZPJZGTJLJ-WNHWIXIRSA-N	No	4.3	733.524	0
58438464	FF33NL9U5G			C29H32N6OS	CC1=NC=NC(=C1)C2=CC3=C(C=C2)C(CC3)N4CC5(C4)CCN(CC5)C(=O)CC6=CN7C=C(SC7=N6)C	ZIUDADZJCKGWKR-AREMUKBSSA-N	No	4.4	512.236	0
58075317	SCHEMBL513093			C24H24FN7O	CC1=NN(C=N1)C2=C(C=C(C=C2)NC3=NC4=C(CCC4C5=CC=C(C=C5)F)C(=N3)NC)OC	NDVMOVOEROCRIO-UHFFFAOYSA-N	No	4.7	445.203	0
58570766	CHEMBL2018059			C19H22ClN5O4S	CCOC1=CC2=C(C=C1)N=C(S2)C3=C(N=C(N=C3Cl)N)NC4CC(C(C4O)O)CO	BWNGAXYKSTZCMQ-SVYABLODSA-N	No	2.7	451.108	0
58570982	CHEMBL2018068			C21H27N5O3S	CCCNC1=NC(=C(C(=N1)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3)C	AZZQHOFBOAXUNG-FOZNTRSISA-N	No	3.3	429.183	0
58570550	CHEMBL2018185			C21H24F3N5O3S	CC1=C(C(=NC(=N1)NC(C)C(F)(F)F)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	KHKOOFLGCPKJFR-SYZQSMTHSA-N	No	4	483.155	0
58570866	CHEMBL2018184			C22H24F3N5O3S	C1CC1C2=C(C(=NC(=N2)NCC(F)(F)F)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	CBFKOOIMOSPWBV-IBKQYLNMSA-N	No	3.7	495.155	0
58570623	CHEMBL2018057			C17H17Cl2N5O3S	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=NC4=C(S3)C=C(C=C4)Cl)O)O)CO	WQHNOKADPMVYSN-MAWPOWPHSA-N	No	3	441.043	0
58570205	CHEMBL2018077			C23H31N5O4S	CC1=C(C(=NC(=N1)NCCOC(C)C)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	UHDODSLITAFLRZ-FCNFAXOHSA-N	No	3.1	473.21	0
58571043	CHEMBL2018048			C14H17ClN4O3S	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=CC=CS3)O)O)CO	DFEKTYHCIBVPNV-CCXSFMJYSA-N	No	1.6	356.071	0
58570625	CHEMBL2016593			C22H29N5O3S	CC1=C(C(=NC(=N1)NC(C)(C)C)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	WVRCSWFEPHDSKT-FOZNTRSISA-N	No	3.4	443.199	0
58571023	SCHEMBL12038494			C20H22F3N5O3S	CC1=C(C(=NC(=N1)NCC(F)(F)F)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	PJXRQVKQIYGULL-UDNPPVAFSA-N	No	3.6	469.14	0
58570857	CHEMBL2018188			C22H26F3N5O3S	CC1=C(C(=NC(=N1)NCCCC(F)(F)F)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	ZPRJHOPORPOMGX-FOZNTRSISA-N	No	4.3	497.171	0
58570534	CHEMBL2018189			C24H25N5O3S	CC1=C(C(=NC(=N1)NC2=CC=CC=C2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	PRYLYWMXXXWSOZ-NVGWVTIJSA-N	No	4	463.168	0
58570691	CHEMBL2018045			C15H18ClN5O3	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=CC=CC=N3)O)O)CO	OOBYOYSTSREMSC-QNKRVWAESA-N	No	0.8	351.11	0
58570843	CHEMBL2018067			C20H25N5O3S	CCNC1=NC(=C(C(=N1)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3)C	VVFXDSLMVRXCFY-ZPUIDXCVSA-N	No	2.8	415.168	0
58571108	CHEMBL2018044			C16H19ClN4O3	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=CC=CC=C3)O)O)CO	KIBRHVXSZJOSEP-WFFHOREQSA-N	No	1.8	350.115	0
58571051	CHEMBL2018063			C19H23ClN6O3S	CN(C)C1=CC2=C(C=C1)SC(=N2)C3=C(N=C(N=C3Cl)N)NC4CC(C(C4O)O)CO	VRLUNTUIOWWNMA-SVYABLODSA-N	No	2.5	450.124	0
58570490	CHEMBL2018196			C22H24N6O3S2	CC1=C(C(=NC(=N1)NCC2=NC=CS2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	MYPZTWKUZPMJKD-VOQHCJDSSA-N	No	3	484.135	0
58570381	CHEMBL2018199			C24H26N6O3S	CC1=C(C(=NC(=N1)NCC2=CC=NC=C2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	ZTQYAXDVSGJLON-JKMAKKBCSA-N	No	2.9	478.179	0
58675995	184639-68-7			C14H28O2S	C(CCCCCCC(=O)O)CCCCCCS	VPORVJHUQAFEIX-UHFFFAOYSA-N	No	4.7	260.181	0
58570590	CHEMBL2018190			C23H24N6O3S	CC1=C(C(=NC(=N1)NC2=CC=NC=C2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	YGEUMKZFYSDSFH-JMLZYGAQSA-N	No	2.9	464.163	0
58570792	CHEMBL2018191			C21H22N6O3S2	CC1=C(C(=NC(=N1)NC2=NC=CS2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	WPUPILSELRITPX-ZPUIDXCVSA-N	No	3.4	470.119	0
58570274	CHEMBL2018181			C24H32N6O4S	CC1=C(C(=NC(=N1)NCCN2CCOCC2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	ZWBPLCCEBHHRGG-JKMAKKBCSA-N	No	2.1	500.221	0
58570283	CHEMBL2018198			C24H26N6O3S	CC1=C(C(=NC(=N1)NCC2=CN=CC=C2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	KEZNVJPKFYINLQ-JKMAKKBCSA-N	No	2.9	478.179	0
58570360	CHEMBL2018192			C21H22N6O4S	CC1=C(C(=NC(=N1)NC2=NC=CO2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	RBLFCSNRTHZLRE-ZPUIDXCVSA-N	No	2.7	454.142	0
58629916	SCHEMBL5319615			C26H26F3NO4	CCCCC(C1=CC=CC(=N1)C2=CC=C(C=C2)C(F)(F)F)OC3=CC(=C(C=C3)OCC(=O)O)C	ABGLCAPJSYFEJL-UHFFFAOYSA-N	No	6.7	473.181	0
58570980	CHEMBL2018195			C23H25N5O3S2	CC1=C(C(=NC(=N1)NCC2=CSC=C2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	MFOVZNOTHDCKDW-FCNFAXOHSA-N	No	3.6	483.14	0
58570897	CHEMBL2018074			C21H27N5O3S	CCC1=C(C(=NC(=N1)N(C)C)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	JTOOAJVHMFOVOE-DGWLBADLSA-N	No	3	429.183	0
58570510	CHEMBL2018066			C19H23N5O3S	CC1=C(C(=NC(=N1)NC)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	IAJIQNWDPKSHCJ-NODPJGRNSA-N	No	2.4	401.152	0
58570944	CHEMBL2018069			C21H27N5O3S	CC1=C(C(=NC(=N1)NC(C)C)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	NEQHZLKZNJHDSX-FOZNTRSISA-N	No	3.2	429.183	0
58570863	CHEMBL2018197			C24H26N6O3S	CC1=C(C(=NC(=N1)NCC2=CC=CC=N2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	NMJHIAFMRRUOQJ-NVGWVTIJSA-N	No	2.9	478.179	0
58570428	CHEMBL2018047			C14H17ClN4O4	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=CC=CO3)O)O)CO	BMCSOSXSGOJTED-CCXSFMJYSA-N	No	0.9	340.094	0
58570311	CHEMBL2018046			C14H17ClN6O3	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=NC=CN=C3)O)O)CO	JKZIJIAEJLFYTL-CCXSFMJYSA-N	No	-0.3	352.105	0
58975213	SCHEMBL1413320			C27H26FN3O3S	C1CCN(CC1)C2=CN(C3=CC=CC=C32)S(=O)(=O)C4=CC=C(C=C4)C(=O)NCC5=CC=C(C=C5)F	RXTQWWFLLRSBCM-UHFFFAOYSA-N	No	5.1	491.168	0
58570835	CHEMBL2018073			C20H25N5O3S	CC1=C(C(=NC(=N1)N(C)C)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	LNDUBEGPBDPXHY-ZPUIDXCVSA-N	No	2.6	415.168	0
58570752	CHEMBL2018061			C18H21ClN6O3S	CNC1=CC2=C(C=C1)SC(=N2)C3=C(N=C(N=C3Cl)N)NC4CC(C(C4O)O)CO	JEXBHZXGWQUECG-WOJZAVQGSA-N	No	2.3	436.108	0
58570251	CHEMBL2018193			C25H27N5O3S	CC1=C(C(=NC(=N1)NCC2=CC=CC=C2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	PDKQIEAVAUGNIT-VZVVXEKASA-N	No	3.9	477.183	0
58570904	CHEMBL2018187			C21H24F3N5O3S	CC1=C(C(=NC(=N1)NCCC(F)(F)F)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	RAKMFFJGRRQSOP-ZPUIDXCVSA-N	No	3.9	483.155	0
58570371	CHEMBL2018070			C22H29N5O3S	CC1=C(C(=NC(=N1)NCC(C)C)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	NMAOITPXCOBGTP-LRHNDGHRSA-N	No	3.8	443.199	0
58570304	CHEMBL2018194			C23H25N5O3S2	CC1=C(C(=NC(=N1)NCC2=CC=CS2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	OTIPMGHASYBUJR-JMLZYGAQSA-N	No	3.7	483.14	0
58871551	SCHEMBL12765372			C12H16O5	CCCC1=C(OC(=C1C)C(=O)O)CCC(=O)O	WCUFASSGDDZLPX-UHFFFAOYSA-N	No	2.3	240.1	0
58936818	DAPTOMYCIN			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-NUYODDFSSA-N	No	-5.1	1619.71	0
58855793	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-DAZNFBTHSA-N	No	7.4	396.339	0
58701785	prednisolone sodium phosphate			C21H27Na2O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]	VJZLQIPZNBPASX-OJJGEMKLSA-L	Yes	NA	484.124	0
58780151	UNII-VDX98QW19I			C46H36Cl2N6O5	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Cl)O)CN(CC6=CC=CC=N6)CC7=CC=CC=N7)CN(CC8=CC=CC=N8)CC9=CC=CC=N9)O)Cl	QZKKSPLNXQJQRQ-UHFFFAOYSA-N	No	6.2	822.212	0
58842131	AZD 0837			C22H23ClF2N4O5	CON=C(C1=CC=C(C=C1)CNC(=O)C2CCN2C(=O)C(C3=CC(=CC(=C3)Cl)OC(F)F)O)N	XSNMGLZVFNDDPW-UHFFFAOYSA-N	No	2.8	496.133	0
58954867	SCHEMBL3523221			C16H23Cl2NO	CC1(CCC(CC1)(CN(C)C)C2=CC(=C(C=C2)Cl)Cl)O	BLESHHZNRPCXQQ-UHFFFAOYSA-N	No	4	315.116	0
59347378	SCHEMBL2855504			C22H26ClN3O5S	C1CNC(=O)N(C1)C2CCN(CC2)C(=O)C(CS(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)O	GEHAEMCVKDPMKO-UHFFFAOYSA-N	No	1.9	479.128	0
59054073	CHEMBL4078206			C22H39O3P	CCCCCCCCCCCCCCCC1=CC=C(C=C1)CP(=O)(O)O	XWVBRTAQHMKHCE-UHFFFAOYSA-N	No	7.7	382.264	0
59069101	SCHEMBL6442587			C28H28FN7O5	CC(C)(C)C(=O)OCN1N=C(N=N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5	YVNSIGQCAFOGRM-UHFFFAOYSA-N	No	3.6	561.214	0
59460354	CNT2 inhibitor-1			C23H24N6O4	C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=NC4=C(N3C5C(C(C(O5)CO)O)O)N=CN=C4N	YJLIKUSWRSEPSM-WGQQHEPDSA-N	No	2.4	448.186	0
59069113	SCHEMBL6445775			C25H22FN7O5	CC(=O)OCN1N=C(N=N1)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5	LVBMUOSCBDDRGC-UHFFFAOYSA-N	No	2.2	519.167	0
59474101	SCHEMBL172137			C14H17N3O3	C1CN(CCN1)CCC(=O)C2=CC3=C(C=C2)NC(=O)O3	JSBBLOGNDYVWIC-UHFFFAOYSA-N	No	0.1	275.127	0
59448236	GSK2256294A			C21H24F3N7O	CC1=NC(=NC(=N1)NC)NC2CCCC(C2)C(=O)NCC3=C(C=C(C=C3)C#N)C(F)(F)F	LQHDJQIMETZMPH-ZBFHGGJFSA-N	No	3.7	447.199	0
59404585	123583-37-9			C180H279N53O54	CCC(C)C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CNC=N6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)N)N	AUHJXHCVECGTKR-DQNUUZSMSA-N	No	-14.9	4048.075	0
59258803	SCHEMBL3274724			C21H26N4	CC(C)(C)C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N4CCNCC4	GJPKZBGLWMMLKW-UHFFFAOYSA-N	No	4.3	334.216	0
59437103	SCHEMBL474389			C7H2F4O2	C1=C(C(=C(C(=C1F)F)F)F)OC=O	VQMWGWBDNPJHAU-UHFFFAOYSA-N	No	2.1	193.999	0
59051355	CHEMBL2047549			C13H14O4	CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CO)C	KIOAAZWXERJXQO-UHFFFAOYSA-N	No	2.1	234.089	0
59100395	Eplerenone			C24H30O6	CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC	JUKPWJGBANNWMW-REFMFSKDSA-N	No	1.4	414.204	0
59036960	Pitavastatin Lactone			C25H22FNO3	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC4CC(CC(=O)O4)O)C5=CC=C(C=C5)F	XJVKVAFYQRWVAJ-HRYKLGGKSA-N	No	4.3	403.158	0
59153433	fumagillin			C26H34O7	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C	NGGMYCMLYOUNGM-OFVAHQEDSA-N	No	4	458.23	0
59039607	dehydrozingerol		HMDB0032591	C11H12O3	CC(=O)C=CC1=CC(=C(C=C1)O)OC	AFWKBSMFXWNGRE-ARJAWSKDSA-N	No	1.7	192.079	0
59248882	UNII-FV4G3O3WI2			C36H38N3NaO4S	CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=N3)CC4=CC=C(C=C4)C5=CN=C(C=C5)OC)CC(C)(C)C(=O)[O-].[Na+]	NJJMCCVPHCNMPB-UHFFFAOYSA-M	Yes	NA	631.248	0
59199733	SCHEMBL8738734			C9H7F3N4	C1=CN(N=N1)C2=CC(=CC(=C2)C(F)(F)F)N	ZRBXUFFVHZOKQB-UHFFFAOYSA-N	No	1.6	228.062	0
59274521	apicidin			C34H49N5O6	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC	JWOGUUIOCYMBPV-GTMVXCKXSA-N	No	4.4	623.368	0
59856471	Vaniprevir			C38H55N5O9S	CCC1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC4CN3C(=O)C(NC(=O)OCC(CCCCC5=C6CN(CC6=CC=C5)C(=O)O4)(C)C)C(C)(C)C	KUQWGLQLLVFLSM-CXMMALMNSA-N	No	5.1	757.372	0
59757281	1-azido-2-fluoroethane			C2H4FN3	C(CF)N=[N+]=[N-]	LAZLFOJNNMFIGO-UHFFFAOYSA-N	No	1.5	89.039	0
59505925	SCHEMBL2742710			C19H31N7O7	CC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)N)N	AJLMLDKDMZCNKP-GIEZYDSUSA-N	No	-5.2	469.228	0
59716279	SCHEMBL1701810			C23H29N7O6	COC(=O)N1CCC(CC1)CC#CC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)C(=O)NC5CC5)O)O	SQJXTUJMBYVDBB-UHFFFAOYSA-N	No	0	499.218	0
59910845	53-85-0			C12H12Cl2N2O4	C1=C2C(=CC(=C1Cl)Cl)N(C=N2)C3C(C(C(O3)CO)O)O	XHSQDZXAVJRBMX-SGUBAKSOSA-N	No	1.1	318.017	0
59853547	dihydroandrostenedione			C19H28O2	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C	RAJWOBJTTGJROA-YFBVFJSESA-N	No	3.6	288.209	0
59783146	PKC412			C35H30N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC	BMGQWWVMWDBQGC-UPHYLMGPSA-N	No	4.8	570.227	0
59978769	8-Hydroxyquinoline-5-sulfonate			C9H6NO4S-	C1=CC2=C(C=CC(=C2N=C1)[O-])S(=O)(=O)O	LGDFHDKSYGVKDC-UHFFFAOYSA-M	No	1.2	224.002	-1
59878863	5,15-Dihete			C20H32O4	CCCCCC(C=CC=CCC=CC=CC(CCCC(=O)O)O)O	UXGXCGPWGSUMNI-PCTZFDORSA-N	No	4	336.23	0
59997735	Kaurenoic acid			C20H30O2	CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O	NIKHGUQULKYIGE-QNTAIWHDSA-N	No	5.4	302.225	0
59950611	EB-1213			C31H44O4	CC(COC1=CC=CC(=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	VGFVBXSHQJLSKO-GRWVKNQXSA-N	No	5.3	480.324	0
59806994	Ginsenoside Rg5		HMDB0031830	C42H70O12	CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C	NJUXRKMKOFXMRX-JJFYIABZSA-N	No	5.4	766.487	0
59511063	Flortanidazole			C9H11FN6O3	C1=CN(C(=N1)[N+](=O)[O-])CC2=CN(N=N2)C(CO)CF	ZSSPATINHRVRTN-UHFFFAOYSA-N	No	-0.8	270.088	0
60195239	(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one			C21H23NO3	COC1=C(C=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3CCCC3)OC	RUCTWFCLMZZWAY-VZUCSPMQSA-N	No	4.2	337.168	0
60096302	BIIL-284			C33H34N2O5	CCOC(=O)N=C(C1=CC=C(C=C1)OCC2=CC(=CC=C2)COC3=CC=C(C=C3)C(C)(C)C4=CC=C(C=C4)O)N	SBVYURPQULDJTI-UHFFFAOYSA-N	No	7.6	538.247	0
60195238	(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one			C23H19N3O3	COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC=C(C=C2)N3C4=CC=CC=C4N=N3	LNYGPSYPRYXFRS-UKTHLTGXSA-N	No	4.5	385.143	0
60206507	NA			C12H20N4O2	CC(C)(CC(=O)N)NCC(=O)N1CCCC1C#N	GBVCKHHOTJBXMT-VIFPVBQESA-N	No	-0.9	252.159	0
60150714	CHEMBL2022798			C24H24N2O5S2	CC(=CCOC1=CC(=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)C3CC3)C(=O)NC4=NC=CS4)C	DXVPBLVBEAAZRB-UHFFFAOYSA-N	No	4.9	484.113	0
60207117	SCHEMBL120230			C25H36O4	CCCCCCC(C)(C)C1=CC2=C(C3CC(C=CC3C(O2)(C)C)C(=O)O)C(=C1)O	QHGPTMABBHVVQU-VOBHOPKGSA-N	No	6.9	400.261	0
60195329	(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one			C19H17N3O3	COC1=C(C=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C=NC=N3)OC	KWOMCOBKOOPRKI-YCRREMRBSA-N	No	3.4	335.127	0
60195330	(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one			C23H19N3O3	COC1=C(C=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C4=CC=CC=C4N=N3)OC	XWHYMOGEUVPUHI-NTUHNPAUSA-N	No	4.5	385.143	0
60156258	NA			C9H5Cl2NO2S	C1=C(C=C(C=C1Cl)Cl)C2NC(=O)C(=O)S2	SWRLGZPONPMVPF-UHFFFAOYSA-N	No	3	260.942	0
60156254	3-dodecyl pyridinium bromide			C17H30BrN	CCCCCCCCCCCCC1=C[NH+]=CC=C1.[Br-]	DMXBMDKKTGKJMU-UHFFFAOYSA-N	Yes	NA	327.156	0
60195147	(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one			C23H19N3O3	COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C4=CC=CC=C4N=N3)OC	IWUIBJZUYIVPKP-GXDHUFHOSA-N	No	4.5	385.143	0
60195145	(E)-3-(2,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one			C19H17N3O3	COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C=NC=N3)OC	QTRAPYBEUULFEO-UXBLZVDNSA-N	No	3.4	335.127	0
60155023	CHEMBL2165722			C26H22O3	C1C2=CC=CC=C2C=C1C3(CC4=CC=CC=C4C3O)CC5=CC=C(C=C5)C(=O)O	COXZEKKBJOWBAG-RSXGOPAZSA-N	No	4.7	382.157	0
60195146	CHEMBL3329257			C24H20N2O3	COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C=NC4=CC=CC=C43)OC	FTDNFIVXYNLSAV-GXDHUFHOSA-N	No	4.8	384.147	0
60195331	(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one			C23H28N2O4	CN1CCN(CC1)C2=CC=C(C=C2)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC	WBGYDAYIUUJPHM-BJMVGYQFSA-N	No	3.5	396.205	0
60210951	GTPL6931			C24H18F3N5	C1=CC(=CC(=C1)C2(C3=C(C(N2)N)C(=CC=C3)F)C4=CC(=NC=C4)C(F)F)C5=CN=CN=C5	QXKYWSDUVAJHNZ-CGAIIQECSA-N	No	2.8	433.151	0
60195332	(E)-1-[4-(benzotriazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one			C24H21N3O4	COC1=CC(=CC(=C1OC)OC)C=CC(=O)C2=CC=C(C=C2)N3C4=CC=CC=C4N=N3	MEGWSVYIRSEPDP-MDWZMJQESA-N	No	4.5	415.153	0
60152109	UNII-4CA9IAU7RJ			C42H62N2O4S	CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)NCCN7CCS(=O)(=O)CC7	XDMUFNNPLXHNKA-ZTESCHFWSA-N	No	6.5	690.443	0
60051676	SCHEMBL1995536			C7H2F4O2	C1=C(C(=C(C(=C1F)F)OC=O)F)F	ONOUECIORWOOIH-UHFFFAOYSA-N	No	2.2	193.999	0
60195148	(E)-3-(2,5-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one			C21H23NO3	COC1=CC(=C(C=C1)OC)C=CC(=O)C2=CC=C(C=C2)N3CCCC3	FVEIFFNOZVXJBO-YRNVUSSQSA-N	No	4.2	337.168	0
60195149	(E)-3-(2,5-dimethoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one			C22H26N2O3	CN1CCN(CC1)C2=CC=C(C=C2)C(=O)C=CC3=C(C=CC(=C3)OC)OC	IFOLHZDTPMLWES-UXBLZVDNSA-N	No	3.6	366.194	0
60055295	3-nitrosotyrosine			C9H10N2O4	C1=CC(=C(C=C1CC(C(=O)O)N)N=O)O	HWPIWDSUHVCVHB-LURJTMIESA-N	No	-2.5	210.064	0
60148508	CHEMBL2172212			C19H17N3O2	C1=CC=C2C(=C1)C3=C(C2=O)C4=C(C=C(C=C4)N)C(=O)N3CCCN	AEJWFHDNVYSNLA-UHFFFAOYSA-N	No	1.1	319.132	0
60096596	SCHEMBL14440378			C12H19N6O5P	CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(NC(C)C(=O)O)O	VNZDKODEBZWTMP-HTQZYQBOSA-N	No	-1.3	358.115	0
60195240	(E)-3-(3,4-dimethoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one			C22H26N2O3	CN1CCN(CC1)C2=CC=C(C=C2)C(=O)C=CC3=CC(=C(C=C3)OC)OC	JHCPMAWFAWNBHC-ONNFQVAWSA-N	No	3.6	366.194	0
60208609	NA			C4H4O2	C1=CC1OC=O	OZDBZUMKTILFDW-UHFFFAOYSA-N	No	0.6	84.021	0
60195065	(E)-3-(2,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one			C21H23NO3	COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3CCCC3)OC	KROMAMUVLGVVQQ-XYOKQWHBSA-N	No	4.2	337.168	0
60196354	DSSTox_CID_28880			C55H76ClN17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.Cl	UPRWQSQENCASAD-VWXCRWSYSA-N	Yes	NA	1217.55	0
60196280	Ceftriaxone disodium trihydrate			C18H22N8Na2O10S3	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].O.O.O.[Na+].[Na+]	XMCDZRXQAGFWAK-PMCOHIMVSA-L	Yes	NA	652.042	0
60196272	DSSTox_CID_25746			C28H27Cl2N3O7S	COC1=C(C=C(C=C1)S(=O)(=O)N2C(C(C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCCC5C(=O)N)OC	CEBYCSRFKCEUSW-OKEQGEBHSA-N	No	3.8	619.095	0
60148395	norgestrel			C21H28O2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	WWYNJERNGUHSAO-MQVXZNLGSA-N	No	3.3	312.209	0
60020207	carboplatin			C8H14O4Pt	[CH3-].[CH3-].C1CC(C1)(C(=O)O)C(=O)O.[Pt+2]	KXTHMBKQTWKYTD-UHFFFAOYSA-N	Yes	NA	369.054	0
60196398	Atropine sulfate			C34H48N2O10S	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.OS(=O)(=O)O	HOBWAPHTEJGALG-JKCMADFCSA-N	Yes	NA	676.303	0
60148392	METHICILLIN SODIUM			C17H20N2NaO6S+	CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C.[Na+]	MGFZNWDWOKASQZ-UMLIZJHQSA-N	Yes	NA	403.094	1
60148207	Peridex			C28H44Cl2N10O7S	C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.C(C(C(C(C(C(=O)O)O)O)O)O)O.S	YMZFNGGAVXWWHP-PVBYDLIKSA-N	Yes	NA	734.249	0
60145874	Magnesium L-aspartate			C8H12MgN2O8	C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].[Mg+2]	RXMQCXCANMAVIO-CEOVSRFSSA-L	Yes	NA	288.044	0
60041304	Cyclohexaamylose			C36H60O30	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O	HFHDHCJBZVLPGP-DPHWATJASA-N	No	-12.9	972.317	0
60148391	Ergonovine maleate			C23H27N3O6	CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O	YREISLCRUMOYAY-RAYNPAKMSA-N	Yes	NA	441.19	0
60196291	Triptorelin pamoate			C87H98N18O19	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	ZBVJFYPGLGEMIN-IKNXIQPFSA-N	Yes	NA	1698.726	0
60196289	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-WNZKYHKJSA-N	No	2.5	384.178	0
60196301	Robenidine			C15H13Cl2N5	C1=CC(=CC=C1C=NNC(=NN=CC2=CC=C(C=C2)Cl)N)Cl	MOOFYEJFXBSZGE-UHFFFAOYSA-N	No	3.8	333.055	0
60196358	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-APKAJEQISA-N	No	-0.2	925.503	0
60196269	Metaraminol bitartrate			C13H19NO8	CC(C(C1=CC(=CC=C1)O)O)N.C(C(C(=O)O)O)(C(=O)O)O	VENXSELNXQXCNT-OHAABKCISA-N	Yes	NA	317.111	0
60196261	guanethidine sulfate			C10H26N4O8S2	C1CCCN(CCC1)CCN=C(N)N.OS(=O)(=O)O.OS(=O)(=O)O	SBENMBSICFIYDM-UHFFFAOYSA-N	Yes	NA	394.119	0
60196268	MORANTEL TARTRATE			C16H22N2O6S	CC1=C(SC=C1)C=CC2=NCCCN2C.C(C(C(=O)O)O)(C(=O)O)O	GGXQONWGCAQGNA-GIPAELOJSA-N	Yes	NA	370.12	0
60196311	Norcodeine Hydrochloride			C17H20ClNO3	COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(C=C5)O)C=C1.Cl	PNRHAWADPSUWEX-GBWBWFAWSA-N	Yes	NA	321.113	0
60196341	Mecobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-UHFFFAOYSA-L	Yes	NA	1343.588	0
60148384	Dicloxacillin sodium			C19H17Cl2N3NaO5S+	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.[Na+]	GXOMMGAFBINOJY-SLINCCQESA-N	Yes	NA	492.016	1
60148448	GADOTERIDOL			C17H30GdN4O7+	CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[OH2+].[Gd+3]	DPNNNPAKRZOSMO-UHFFFAOYSA-L	Yes	NA	560.136	1
60196281	tylosin tartrate	D10033		C50H83NO23	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.C(C(C(=O)O)O)(C(=O)O)O	ICVKYYINQHWDLM-KBEWXLTPSA-N	Yes	NA	1065.536	0
60004399	2',3',5'-Tri-O-acetyluridine			C15H18N2O9	CC(=O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C	AUFUWRKPQLGTGF-QRMSVCKNSA-N	No	-0.5	370.101	0
60148401	Cobamamide			C72H100CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	OAJLVMGLJZXSGX-WFQGXPBESA-L	Yes	NA	1578.658	0
60145882	Calcium L-Threonate			C8H16CaO11	C(C(C(C(=O)[O-])O)O)O.C(C(C(C(=O)[O-])O)O)O.O.[Ca+2]	BEASIMXNQNRJRM-YKSMAXERSA-L	Yes	NA	328.032	0
60196420	ISODRIN			C12H8Cl6	C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl	QBYJBZPUGVGKQQ-WVWMLWNASA-N	No	4.5	363.873	0
60196336	cefminox sodium			C16H20N7NaO7S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC(C(=O)[O-])N)OC)SC2)C(=O)O.[Na+]	SBIDXLKJYJVQOE-YNJMIPHHSA-M	Yes	NA	541.048	0
60201795	Maresin 1			C22H32O4	CCC=CCC=CCC(C=CC=CC=CC(CC=CCCC(=O)O)O)O	HLHYXXBCQOUTGK-FHCQLJOMSA-N	No	4	360.23	0
60148428	prednisolone sodium phosphate			C21H29NaO8P+	CC12CC(C3C(C1CCC2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=CC34C)O.[Na+]	WDKXLAIROMOVNT-IYNKCUJVSA-N	Yes	NA	463.15	1
60148420	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-UJLGUNRSSA-N	No	4.2	834.545	0
60196293	YM-53601			C21H22ClFN2O	C1CN2CCC1C(=C(COC3=CC4=C(C=C3)C5=CC=CC=C5N4)F)C2.Cl	JWXYVHMBPISIJQ-TVWXOORISA-N	Yes	NA	372.14	0
60150207	A-967079			C12H14FNO	CCC(=NO)C(=CC1=CC=C(C=C1)F)C	HKROEBDHHKMNBZ-BYKJOZEVSA-N	No	3.2	207.106	0
60196313	UNII-DO58803COP			C15H21NO	CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O	YGSVZRIZCHZUHB-LKTVYLICSA-N	No	1.8	231.162	0
60196265	UNII-4A7F3K8500			C21H45N5O20S2	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N.OS(=O)(=O)O.OS(=O)(=O)O	JBEJXNWZBGTDKN-FYDFBJBJSA-N	Yes	NA	751.21	0
60210075	phytanoyl-CoA	C02060		C41H74N7O17P3S	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	NRJQGHHZMSOUEN-HZLKACBZSA-N	No	2.9	1061.407	0
60196351	Zelandopam			C15H16ClNO4	C1C(C2=C(CN1)C(=C(C=C2)O)O)C3=CC(=C(C=C3)O)O.Cl	NHCWZEQEFHNLBQ-HNCPQSOCSA-N	Yes	NA	309.077	0
60198001	Urolithin C		HMDB0029218	C13H8O5	C1=CC2=C(C=C1O)OC(=O)C3=CC(=C(C=C23)O)O	HHXMEXZVPJFAIJ-UHFFFAOYSA-N	No	2	244.037	0
60196277	Polymyxin B1			C56H98N16O13	CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O	WQVJHHACXVLGBL-PJPIPASZSA-N	No	-2.5	1202.75	0
60155417	Benzoylaconine			C32H45NO10	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	DHJXZSFKLJCHLH-BMTFSNIDSA-N	No	-0.3	603.304	0
60123450	5-OVC			C32H52O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCC=O)C)C	TVTIODHNLJUDPS-PTHRTHQKSA-N	No	8.8	484.392	0
60151939	glucagon receptor antagonists-4			C26H28F3N3O4	CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)OC2=CC(=C(C(=C2)C)N3C=C(C=N3)C(F)(F)F)C	IBDYYOQKQCCSDP-QFIPXVFZSA-N	No	5	503.203	0
61613381	AKOS010877260			C16H17ClN2O2	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C=C(C=C2)N)Cl	XELYOFNWCWNMQB-UHFFFAOYSA-N	No	3.2	304.098	0
65276253	SCHEMBL1696851			C7H12N4S	C1CNCCC1NC2=NC=NS2	FRKNRFVLXSPAIU-UHFFFAOYSA-N	No	1.2	184.078	0
66484337	AKOS015829912			C15H15ClN2O2	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C=NC=C2)Cl	HZORFPISGQMMRI-UHFFFAOYSA-N	No	2.8	290.082	0
66963370	SCHEMBL1244996			C28H46O4	CC1=C(C=C2CCC(OC2=C1C(=O)O)(C)CCCC(C)CCCC(C)CCCC(C)C)O	SIGZCFSVUXYROQ-UHFFFAOYSA-N	No	9.5	446.34	0
66933698	6-Ethylchenodeoxycholic acid			C26H44O4	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O	ZXERDUOLZKYMJM-CEPLLQNLSA-N	No	5.7	420.324	0
66766111	2-(5-chlorothien-2-yl)-n-(1-(1-methyl-2-(morpholin-4-yl)-2-oxoethyl)-2-oxopyrrolidin-3-yl)ethenesulfonamide			C17H22ClN3O5S2	CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=CC3=CC=C(S3)Cl	ACEFOQMQINFMRW-UHFFFAOYSA-N	No	1.2	447.069	0
66978353	Tafluprost			C25H34F2O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC=C2)(F)F)O)O	WSNODXPBBALQOF-BXXSPATCSA-N	No	4.5	452.237	0
66960245	SCHEMBL1237602			C23H23ClN6O3	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)COC(=O)O)Cl	KWHWEFOFWHRDNV-UHFFFAOYSA-N	No	4.9	466.152	0
66896454	SCHEMBL1072673			C23H28O11	CC12CC3(C4C(C1(C4C(O2)O3)OC5C(C(C(C(O5)CO)O)O)O)COC(=O)C6=CC=CC=C6)O	DNODDECDJSYUMN-UHFFFAOYSA-N	No	-1	480.163	0
66962352	SCHEMBL2074641			C8H10O4	C1CC12CC(=O)OCCOC2=O	BXENNRKTPCAMPC-UHFFFAOYSA-N	No	0	170.058	0
66754541	SCHEMBL639447			C17H19N5O5	C1=CC(=CC=C1CNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)O	UGVIXKXYLBAZND-IKYDMHQPSA-N	No	0.8	373.139	0
66660570	SCHEMBL343847			C19H26F3N3O3	CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(CC2=CC(=C(C=C2F)F)F)N	LCDDAGSJHKEABN-UHFFFAOYSA-N	No	1	401.193	0
66677791	SCHEMBL1983179			C13H18O4	C1=CC=C(C=C1)CCCC(=O)OCC(CO)O	RWRPKKXFZWTXBP-UHFFFAOYSA-N	No	1.2	238.121	0
66829477	SCHEMBL884748			C19H30O3	CC12CCC(CC1CC(C3C2CCC4(C3CCC4=O)C)O)O	VFPMCLQMAUVEHD-UBMOUTFWSA-N	No	2.3	306.219	0
66621888	NA			C32H40N4O3	CC(C)(CC=CC(=O)N(C)C(CC1=CC2=CC=CC=C2C=C1)C(=O)N(C)C(CC3=CC=CC=C3)C(=O)NC)N	WURGZWOTGMLDJP-UHFFFAOYSA-N	No	4.2	528.31	0
66776533	SCHEMBL713965			C20H23N3O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC(=N)N3CC4C=C)O	OIHBHRKTOPGJKN-KIOZCILKSA-N	No	2	337.179	0
66849195	p-Tolyl-ss-D-glucuronide			C13H16O7	CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O	JPAUCQAJHLSMQW-NJMOVEGISA-N	No	0.4	284.09	0
66574988	2-boronoethyl-l-cysteine			C5H12BNO4S	B(CCNC(CS)C(=O)O)(O)O	ZJRRKMRJXGTIDU-BYPYZUCNSA-N	No	NA	193.058	0
66970429	SCHEMBL1265025			C29H54INO4P+	C[N+](C)(C)CC(CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)I)OP(=O)(O)O	HGKPWTBJWDUWTK-UHFFFAOYSA-O	No	10	638.284	1
66727538	SCHEMBL568412			C35H37N3O2	CC1=CC(=NC2=C1C3=CC=CC=C3N2CC4=CC=C(C=C4)C(C5CCCC5)C(=O)NC(CO)C6=CC=CC=C6)C	KIMRCJZMVARVSU-NDKRRWIDSA-N	No	7.3	531.289	0
66598872	SCHEMBL106533			C19H18F3N3O2S	CC1=CC=C(C=C1)C2=CC(=NN2C3=C(C(=C(C=C3)S(=O)(=O)N)C)C)C(F)(F)F	KIUFXBBXAWTBKR-UHFFFAOYSA-N	No	4.1	409.107	0
66803733	SY047834			C19H18N2O2	C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C=CC3=CC=C(C=C3)O	CDMGLLBADMBULG-UHFFFAOYSA-N	No	3.5	306.137	0
66852053	(Z)-2-(2-(4-(4-Chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)ethoxy)ethanol			C26H27ClO3	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCOCCO)CCCl	NKZTZAQIKKGTDB-UHFFFAOYSA-N	No	6.3	422.165	0
66818615	SCHEMBL851555			C8H10O2S	CCC1=CC(=O)C(=C(S1)C)O	ADRKTHKTNXLAOM-UHFFFAOYSA-N	No	1.7	170.04	0
66885481	SCHEMBL1037900			C19H22O6	C1=CC=C(C=C1)CC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O	DFJJDBNHAFIVQM-DQROZCCUSA-N	No	1.6	346.142	0
66850277	SCHEMBL939587			C26H34N2O	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4N5C=NC6=CC=CC=C65)C	XNHVMGGXTZYNFS-YONTVKDDSA-N	No	5.6	390.267	0
66561580	SCHEMBL19821226			C20H25BrN3O9P	CCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)Br	KLEAFFPTWIAKOP-JWEARZALSA-N	No	1.6	561.051	0
66604556	(2E)-3-(3,4-Dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]acrylamide			C17H17NO5	C1=CC(=C(C=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	FSMGGLPUXCKRGT-UHFFFAOYSA-N	No	2	315.111	0
66836031	SCHEMBL900582			C19H23N9O	C1CCC(C(C1)N)NC2=NC=C(C(=N2)NC3=CC=CC(=C3)N4N=CC=N4)C(=O)N	TXGKRVFSSHPBAJ-UHFFFAOYSA-N	No	2.2	393.203	0
66696296	SCHEMBL471163			C10H15N3O4	CC1C(C(OC1N2C=CC(=NC2=O)N)CO)O	DYPDKNUWDNOWPU-YSUYKHJLSA-N	No	-1.3	241.106	0
66631903	SCHEMBL246361			C20H23N7O6	CN1C(NC(=O)C2=NC(=CN=C21)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)N	HFOZNJRVGYPELC-UHFFFAOYSA-N	No	-3.1	457.171	0
66811198	JTZZSQYMACOLNN-UHFFFAOYSA-N			C38H47N5O7S2	CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC	JTZZSQYMACOLNN-UHFFFAOYSA-N	No	4.8	749.292	0
66999138	NA			C24H31ClFN3O3	CC1C(=O)N(CCN1C(=O)C=CC2=CC(=C(C=C2)F)Cl)CCCN3CCC4(CC4)C(C3)O	JIFVOFKUHOOLDI-UHFFFAOYSA-N	No	2.8	463.204	0
66964179	SCHEMBL1246883			C28H46O4	CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O)O	WPZHQZIUOXUCOK-UHFFFAOYSA-N	No	8.9	446.34	0
66553825	CHEMBL2069456			C13H14FN7O3	C1=C(C2=C(N1C3C(C(C(O3)CO)O)F)N=CN=C2N)C4=NNN=C4	GALIZUBFUXAOKX-ISCDUZKHSA-N	No	-1	335.114	0
66894973	SCHEMBL1067685			C9H10N2O5	C1=CC(=CC=C1CC(C(=O)O[N+](=O)[O-])N)O	HKLKZNBOXIOTLW-QMMMGPOBSA-N	No	0.5	226.059	0
66927209	SCHEMBL1163612			C30H53NO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCN)C)C	BGIVMIUPHHRTOR-INTZEIPQSA-N	No	8.5	443.413	0
66954880	Hirsutenone			C19H20O5	C1=CC(=C(C=C1CCC=CC(=O)CCC2=CC(=C(C=C2)O)O)O)O	VWHYFMQKJYFLCC-UHFFFAOYSA-N	No	3.1	328.131	0
66720036	SCHEMBL541102			C10H13FN2O6	CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)(O)F)O)O	AAMQKKOFDRAULR-VKMJYPKVSA-N	No	-1.6	276.076	0
66553824	CHEMBL2069455			C13H13FN4O3	C#CC1=CN(C2=C1C(=NC=N2)N)C3C(C(C(O3)CO)O)F	LNBGEPIHYSSIJU-ISCDUZKHSA-N	No	-0.1	292.097	0
66641426	SCHEMBL277935			C18H19NO3	COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=CC=C2)O	QSHSRHRDAVWDHM-UHFFFAOYSA-N	No	3	297.136	0
66960215	SCHEMBL1237526			C31H30Cl2N6O6S	C1CC(C1)NC2CC(N(C2)S(=O)(=O)C3=CC=CC(=C3)C#N)C(=O)NC(CC4=CC=C(C=C4)NC(=O)C5=C(C=NC=C5Cl)Cl)C(=O)O	USYYNLPEWBGIMJ-VXHJVMOVSA-N	No	1.2	684.132	0
66808570	SCHEMBL811178			C21H18O9	C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O	VEKBKNOLQIUOFC-MBIBTLSJSA-N	No	1.5	414.095	0
66619449	SCHEMBL198503			C16H16O8	C1C(C(C(C(=C1C(=O)O)C(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O	NTYWKZRYHLQTPM-UHFFFAOYSA-N	No	-0.4	336.085	0
66855377	CHEMBL2172140			C32H43N7O7	CCCCOC(=O)N1CCN(CC1)C(=O)CNC(=O)C2=NN(C(=C2)OCC(=O)N3CCCC3C(=O)NC4CCC4)C5=CC=CC=C5	QCKRRHRHLONWIP-SANMLTNESA-N	No	2.6	637.322	0
66739718	SCHEMBL600466			C9H14N3O9P	C1=CN(C(=O)N=C1N)OC2C(C(C(O2)CO)O)OP(=O)(O)O	CNIPYFSPJYLLLE-GVYWOMJSSA-N	No	-3.7	339.047	0
66604253	6-Hydroxyprednisolone			C21H28O6	CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)O)O	LJGWPGVRXUUNAG-ZHAFKKQJSA-N	No	0.3	376.189	0
66587017	Cloxacillin sodium			C19H18ClN3NaO5S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.[Na]	JBJAWVZHLGPBJA-SLINCCQESA-N	Yes	NA	458.055	0
66553151	AMPICILLIN SODIUM			C16H19N3NaO4S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.[Na]	CFOQSNKFOROIKY-YWUHCJSESA-N	Yes	NA	372.099	0
66587062	FLUVASTATIN SODIUM			C24H25FNNaO4	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]	ZGGHKIMDNBDHJB-HLRBRJAUSA-M	Yes	NA	433.167	0
66653479	canagliflozin hemihydrate			C24H27FO6S	CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O	RCCZPUWDQVUJAB-FVYJGOGTSA-N	Yes	NA	462.151	0
66509024	ceftazidime			C22H22N6O7S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	ORFOPKXBNMVMKC-VJQDWXRWSA-N	No	0.4	546.099	0
66587064	Dicloxacillin sodium			C19H17Cl2N3NaO5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.[Na]	NTVMGKBZFMYQHI-SLINCCQESA-N	Yes	NA	492.016	0
66813740	TIAMULIN FUMARATE			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-WTBXVWSZSA-N	Yes	NA	609.334	0
66602278	Phenol, sodium salt			C6H6NaO	C1=CC=C(C=C1)O.[Na]	PYOZTOXFQNWBIS-UHFFFAOYSA-N	Yes	NA	117.032	0
66577043	CYCLOPAMINE			C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-SLHUYSBPSA-N	No	3.5	411.314	0
66524416	cefuroxime axetil			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-UXXYIVIXSA-N	No	0.9	510.106	0
66545296	Temocapril			C23H28N2O5S2	CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3	FIQOFIRCTOWDOW-QLOJAFMTSA-N	No	1	476.144	0
66811197	SIMEPREVIR			C38H47N5O7S2	CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC	JTZZSQYMACOLNN-CSKARUKUSA-N	No	4.8	749.292	0
66577056	VTP-27999			C26H41ClN4O5	CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(C3=CC(=CC=C3)Cl)OCCNC(=O)OC	NXWASIVXQMMPLM-SMTXQXLZSA-N	No	2.6	524.277	0
66587032	OXACILLIN SODIUM			C19H19N3NaO5S	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.[Na]	HASPTBGYIXWQJO-SLINCCQESA-N	Yes	NA	424.094	0
66576988	SIMEPREVIR			C38H47N5O7S2	CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC	JTZZSQYMACOLNN-SNWGISBASA-N	No	4.8	749.292	0
66577116	FELYPRESSIN			C46H65N13O11S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	SFKQVVDKFKYTNA-GHDJJKIOSA-N	No	-3.5	1039.437	0
66679661	Chlorin e6			C34H36N4O6	CCC1=C2C=C3C(=C(C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=CC(=C1C)N2)N5)C=C)C)C)CCC(=O)O)CC(=O)O)C(=O)O)C	OYINILBBZAQBEV-PBVYKCSPSA-N	No	4.6	596.263	0
66803155	monoaspartyl chlorin e6			C38H41N5O9	CCC1=C2C=C3C(=C(C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=CC(=C1C)N2)N5)C=C)C)C)CCC(=O)O)CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O)C	SIEXFRDYNDREBM-MYPKMOTOSA-N	No	3.5	711.29	0
66577007	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-IEOSPBRCSA-N	No	6.9	785.352	0
66618701	Cefpiramide (sodium)			C25H24N8NaO7S2	CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O.[Na]	QJEAXQCIQHYEIT-ALLHVENQSA-N	Yes	NA	635.111	0
66576989	Saxagliptin			C18H25N3O2	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	QGJUIPDUBHWZPV-VFGQHSGRSA-N	No	0.7	315.195	0
66762935	Esomeprazole magnesium			C34H38MgN6O6S2	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC.[Mg]	FIIHNCOJFCXJSW-UHFFFAOYSA-N	Yes	NA	714.214	0
66577105	ALARELIN ACETATE			C58H82N16O14	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O	IMRONVSKLHSCMF-VPRUXXQWSA-N	Yes	NA	1226.62	0
66509032	amygdalin			C20H27NO11	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUCIJNAGGSZNQT-KDDLJKRCSA-N	No	-2.7	457.158	0
66524104	Ferrous fumarate			C4H2FeO4-2	C(=CC(=O)[O-])C(=O)[O-].[Fe]	OOPLWEDSEDELIX-TYYBGVCCSA-L	Yes	NA	169.93	-2
66577063	Methylnaltrexone bromide			C21H26BrNO4	C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]	IFGIYSGOEZJNBE-DECBJBRRSA-N	Yes	NA	435.105	0
66577041	Caspofungin (Acetate)			C56H96N10O19	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O	OGUJBRYAAJYXQP-NGKZUFIYSA-N	Yes	NA	1212.685	0
66694608	SCHEMBL466298			C23H30N8O3S	CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)C(C)O	YOVVNQKCSKSHKT-UHFFFAOYSA-N	No	0.2	498.216	0
66625019	Taraxasterol			C30H50O	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C	XWMMEBCFHUKHEX-RBAICAHYSA-N	No	9.1	426.386	0
66645511	Cholesteryl oleyl ether			C45H80O	CCCCCCCCC=CCCCCCCCCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	GHVGZBRESGTIJT-PEAMJKHYSA-N	No	17	636.621	0
66545835	UNII-6JS9U5611X			C4H4O6Sn	C(C(C(=O)[O-])O)(C(=O)[O-])O.[Sn+2]	YXTDAZMTQFUZHK-ZVGUSBNCSA-L	Yes	NA	267.903	0
66697609	pyrrolo[2,1-c][1,4]benzodiazepine			C12H10N2	C1C=CC2=CN=C3C=CC=CC3=CN21	MSNVESLISHTIRS-UHFFFAOYSA-N	No	1.7	182.084	0
66620431	amprolium			C14H20ClN4+	CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C.Cl	LCTXBFGHZLGBNU-UHFFFAOYSA-N	Yes	NA	279.138	1
66957706	Cefprozil monohydrate			C18H21N3O6S	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O	ALYUMNAHLSSTOU-NVWCGHKZSA-N	Yes	NA	407.115	0
66509060	DEACETYLTAXOL			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-CPSYLSOPSA-N	No	1.9	811.32	0
66509030	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-OLXHUYIISA-N	No	-1.3	665.305	0
66798233	SCH 900518			C36H61N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC4(CCCCC4)CS(=O)(=O)C(C)(C)C	RICZEKWVNZFTNZ-DAGPHQTPSA-N	No	5.4	707.429	0
66965363	SU14813			C23H27FN4O4	CC1=C(NC(=C1C(=O)NCC(CN2CCOCC2)O)C)C=C3C4=C(C=CC(=C4)F)NC3=O	CTNPALGJUAXMMC-INIZCTEOSA-N	No	0.9	442.202	0
66577113	Phencynonate			C22H31NO3	CN1CC2CCCC(C1)C2OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O	ROZOEEGFKDFEFP-DCEJCQMCSA-N	No	4.2	357.23	0
66577068	Cevimeline HCl			C10H20ClNO2S	CC1OC2(CN3CCC2CC3)CS1.O.Cl	JKJRNPOQQPBPOV-UHFFFAOYSA-N	Yes	NA	253.09	0
66957228	Metesind glucuronate			C29H34N4O10S	CN(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)C3=C4C=CC=C5C4=C(C=C3)N=C5N.C1(C(C(OC(C1O)O)C(=O)O)O)O	IANJMFIEYZMNOH-HTJLRXQKSA-N	Yes	NA	630.2	0
66743180	Telotristat			C25H22ClF3N6O3	CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)CC(C(=O)O)N)N	NCLGDOBQAWBXRA-UHFFFAOYSA-N	No	2.1	546.139	0
66694569	Cholesteryl arachidonate			C47H76O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	IMXSFYNMSOULQS-PTMMTWTLSA-N	No	15.6	672.585	0
66631534	Rosuvastatin Lactone			C22H26FN3O5S	CC(C)C1=NC(=NC(=C1C=CC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C	SOEGVMSNJOCVHT-IAGOWNOFSA-N	No	2.4	463.158	0
66957927	cefminox sodium			C16H21N7NaO7S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC(C(=O)O)N)OC)SC2)C(=O)O.[Na]	PCFNCVRMULUNFA-YNJMIPHHSA-N	Yes	NA	542.056	0
66524188	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-IKIFPUOBSA-N	No	0.6	408.142	0
66576998	CC-401 hydrochloride			C22H25ClN6O	C1CCN(CC1)CCOC2=CC=CC(=C2)C3=NNC4=C3C=C(C=C4)C5=NC=NN5.Cl	OIBVXKYKWOUGAO-UHFFFAOYSA-N	Yes	NA	424.178	0
66576996	SB 743921			C31H34Cl2N2O3	CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=C(C(=O)C3=C(O2)C=C(C=C3)Cl)CC4=CC=CC=C4)C(C)C.Cl	MLMZVWABFOLFGV-UHFFFAOYSA-N	Yes	NA	552.195	0
66906051	Verosudil	D10737		C17H17N3O2S	CN(C)C(C1=CSC=C1)C(=O)NC2=CC3=C(C=C2)C(=O)NC=C3	VDYRZXYYQMMFJW-UHFFFAOYSA-N	No	2	327.104	0
66570698	2-Aminoacridin-9(10H)-one hydrochloride			C13H11ClN2O	C1=CC=C2C(=C1)C(=O)C3=C(N2)C=CC(=C3)N.Cl	AARHWXRIFFJKLG-UHFFFAOYSA-N	Yes	NA	246.056	0
66550324	CORT118335			C24H23F3N2O2	C1CC(CCC1C2=CC=CC=C2)C3=C(C(=O)NC(=O)N3)CC4=CC(=CC=C4)C(F)(F)F	GVVUZBSCYAVFTI-UHFFFAOYSA-N	No	5.2	428.171	0
66509205	levomepromazine maleate			C23H28N2O5S	CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C.C(=CC(=O)O)C(=O)O	IFLZPECPTYCEBR-WZGZYPNHSA-N	Yes	NA	444.172	0
66682520	Apilimod			C23H26N6O2	CC1=CC=CC(=C1)C=NNC2=NC(=NC(=C2)N3CCOCC3)OCCC4=CC=CC=N4	HSKAZIJJKRAJAV-UQQQWYQISA-N	No	3.8	418.212	0
67259051	SCHEMBL2045295			C28H38F3N5O2	CC1CN(CCN1CCC2=C(C=C(C=C2)C(F)(F)F)OC)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C	RRPAKMKYUISAOF-UHFFFAOYSA-N	No	4.3	533.298	0
67172434	SCHEMBL1816454			C13H22O13	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)OC(=O)O)O)O	IHIKLQHNMBZCLM-CXXXWQSESA-N	No	-4.1	386.106	0
67283698	SCHEMBL2120658			C13H16O6	COC1=C(C=CC(=C1)C=CC(=O)OCC(CO)O)O	QXRAHTFDPBQKIM-UHFFFAOYSA-N	No	0.5	268.095	0
67311435	VMKVDAAFMQKZJS-UHFFFAOYSA-N			C21H23F2N3O4	COC1=C2C(=CC(=C1N3CCCC(=C(CN)F)C3)F)C(=O)C(=CN2C4CC4)C(=O)O	VMKVDAAFMQKZJS-UHFFFAOYSA-N	No	-0.3	419.166	0
67027333	SCHEMBL1426417			C21H18FN5O	CC1=CC(=C(C=C1)F)N(C2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N)C(=O)N	ACPCMBPQKQTAQY-UHFFFAOYSA-N	No	3.6	375.15	0
67480526	SCHEMBL2637821			C17H17NO4	C1=CC(=CC=C1C=CC(=O)NCCC2=CC(=C(C=C2)O)O)O	KZUJJPCTENPKOE-UHFFFAOYSA-N	No	2.4	299.116	0
67117352	"Toceranib(SU 11654; PHA 291639)"			C22H25FN4O2	CC1=C(NC(=C1C(=O)NCCN2CCCC2)C)C=C3C4=C(C=CC(=C4)F)NC3=O	SRSGVKWWVXWSJT-UHFFFAOYSA-N	No	2.4	396.196	0
67181050	SCHEMBL1839502			C21H19FN2O2	CC1CCC2=C(N1C(=O)COC3=CC=CC4=C3C=CN=C4)C=CC(=C2)F	LUTPUCJIKBULCQ-UHFFFAOYSA-N	No	4.1	350.143	0
67104458	O-(4-Aminophenyl)choline			C11H19N2O+	C[N+](C)(C)CCOC1=CC=C(C=C1)N	PJNAEOXIFAOLGE-UHFFFAOYSA-N	No	0.9	195.15	1
67415588	SCHEMBL2456449			C21H21NO2	C1CNC(C2=CC(=C(C=C21)O)O)CCC3=CC=CC4=CC=CC=C43	STYPRHJCBNLMCX-UHFFFAOYSA-N	No	4.2	319.157	0
67328997	SCHEMBL2236561			C5H9FO5	C(C1C(C(C(O1)O)(O)F)O)O	GZKFUSFRHJAQTK-BITWIVLFSA-N	No	-1.7	168.043	0
67189491	SCHEMBL1860133			C19H26O3	CC12CCC3C(C1CCC2=O)CC(=O)C4=CC(CCC34C)O	ARAPFCZLRWLJAA-FBJNWYCASA-N	No	2.2	302.188	0
67417111	SCHEMBL2461273			C17H20N8O2	CC1=CC(=NO1)C2=NN=CC3=C(C(=NN32)OC(C)C4=NC=NN4)C(C)(C)C	RWXWWVKLEMZYHV-UHFFFAOYSA-N	No	1.9	368.171	0
67182734	SCHEMBL1843102			C18H28N6O6S	C1CNC(=NC1)NCCOC2=CC=C(C=C2)C(=O)C(CS(=O)(=O)NNCCC(=O)O)N	GSXJDXOSIBFBSA-UHFFFAOYSA-N	No	-4	456.179	0
67289207	SCHEMBL2133269			C31H52O	CC1(CCCC2(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5OC)(C)C)C)C)C)C)C	RWZDLUDCLCQEEK-BULBDUFZSA-N	No	9.7	440.402	0
67091675	SCHEMBL1601182			C22H19F2NO5S	CCN(C1=CC=C(C=C1)OC2=CC(=C(C=C2)F)F)S(=O)(=O)C3=CC(=C(C=C3)C)C(=O)O	ZTFWUGJKRIATBY-UHFFFAOYSA-N	No	4.6	447.095	0
67400944	SCHEMBL2418952			C3H6ClNO	C1COC(N1)Cl	TWRPTPMCONGYPF-UHFFFAOYSA-N	No	0.3	107.014	0
67237777	SCHEMBL1986102			C16H14ClNO4S	C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)(C(=O)O)C(=O)O	ZLDBJUJGHPZUER-UHFFFAOYSA-N	No	0.7	351.033	0
67206426	SCHEMBL1904358			C4H7N5O2	C1(NC(=O)C(=O)N1)N=C(N)N	XUPDNFWRUOIHOE-UHFFFAOYSA-N	No	-2.3	157.06	0
67401514	SCHEMBL2420550			C21H18ClN3O	CCC1=C(N2C=CC(=CC2=N1)Cl)C(=O)NCC3=CC4=CC=CC=C4C=C3	XVMNBRSFVWEFMZ-UHFFFAOYSA-N	No	5.6	363.114	0
67376991	adamantyltriazole			C12H17N3	C1C2CC3CC1CC(C2)(C3)C4=NNN=C4	RDSOMGBKFZJFHE-UHFFFAOYSA-N	No	2.5	203.142	0
67364453	SCHEMBL2325195			C22H40N2O3	CCCCOCCOCCCCCNC(=O)NC12CC3CC(C1)CC(C3)C2	ZUHDVATVJFYLKX-UHFFFAOYSA-N	No	4.1	380.304	0
67452405	SCHEMBL2560971			C30H38O8	CCC(CC)CCC1=C(C2=CC(=C(C(=C2C(=C1C(=O)OC)C3=CC(=C(C=C3)OC)OC)OC)OC)OC)O	CVMMMOHFXHWCRG-UHFFFAOYSA-N	No	7.4	526.257	0
67217101	NA			C6H6O	C1C2C=CC1=CO2	KXELQWOCHBDVLP-UHFFFAOYSA-N	No	0.7	94.042	0
67362759	61081-29-6			C8H6FNO2S	C1=CC(=CC(=C1)S(=O)(=O)CC#N)F	NRSBTJMXCKYTDF-UHFFFAOYSA-N	No	1	199.01	0
67365232	NA			C24H23ClN2O5S	CC1=CN(C(=C1)C(=O)C2=CC=C(C=C2)OC)CC=CC3=C(C=C(C=C3)Cl)C(=O)NS(=O)(=O)C	JQXCBYDVKZBFFH-UHFFFAOYSA-N	No	4.4	486.102	0
67071746	SCHEMBL1547562			C20H26N2O3	CC(C)OC1=NC=C(C=C1)OC2=CC=C(C=C2)CCC(C)NC(=O)C	CHLNWUAMDPEDES-UHFFFAOYSA-N	No	3.8	342.194	0
67126048	SCHEMBL1699253			C28H27NO4	CC1=CC2=CC=CC=C2C(=C1C(C(=O)O)OC(C)(C)C)C3=C4C5=C(C=C3)OCCC5=CC=N4	WMPPSNPRWFBRGQ-SANMLTNESA-N	No	5.9	441.194	0
67057771	NA			C15H18N4	CC1(NN(NN1C)C2=CC=CC=C2)C3=CC=CC=C3	ZWLHMWCMBQOPAF-UHFFFAOYSA-N	No	3.4	254.153	0
67024766	SCHEMBL1418669			C19H30O3	CC12CCC(CC1=CCC3C2CCC4(C3CC(C4O)O)C)O	GUGSXATYPSGVAY-CNLXLSAZSA-N	No	2.6	306.219	0
67451843	(19:0)-Anacardic acid			C26H44O3	CCCCCCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O	KLYPIICREBFTGY-UHFFFAOYSA-N	No	11.6	404.329	0
67348439	Vincetoxicoside B			C21H20O11	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O	QPHXPNUXTNHJOF-IWPCQEPRSA-N	No	0.9	448.101	0
67367781	SU14813(Random Configuration)			C23H27FN4O4	CC1=C(NC(=C1C(=O)NCC(CN2CCOCC2)O)C)C=C3C4=C(C=CC(=C4)F)NC3=O	CTNPALGJUAXMMC-UHFFFAOYSA-N	No	0.9	442.202	0
67354554	TG02 (Double bond E)			C23H24N4O	CN1CC=CCCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C1	VXBAJLGYBMTJCY-UHFFFAOYSA-N	No	4.2	372.195	0
67128500	SCHEMBL1706132			C18H15N3O3S	CC(=C1C2=C(C=CC(=C2)S(=O)(=O)N)NC1=O)C3=CNC4=CC=CC=C43	FJQODNIOAKLXNM-UHFFFAOYSA-N	No	2.2	353.083	0
67052243	Q-200660			C17H25NO4	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O	TVKVKSNZFCRXOH-UHFFFAOYSA-N	Yes	NA	307.178	0
67019418	Atorvastatin calcium hydrate			C33H37FN2O6	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.O	PDXODDDFLOSDIE-CNZCJKERSA-N	Yes	NA	576.264	0
67107999	Celexa			C20H22BrFN2O	[H+].CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.[Br-]	WIHMBLDNRMIGDW-UHFFFAOYSA-N	Yes	NA	404.09	0
67046259	UNII-DYO3SU8O2M			C35H39Cl2N3O3	CC1=C(C(=CC=C1)CN(C2CC2)C(=O)C3=C(CC4CNCC3N4)C5=CC=C(C=C5)OCCOC6=C(C=C(C=C6Cl)C)Cl)C	VKBBVOVNGWGZCA-IEWVHIKDSA-N	No	6.3	619.237	0
67036325	DANOPREVIR			C35H46FN5O9S	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6	ZVTDLPBHTSMEJZ-UHFFFAOYSA-N	No	3.3	731.3	0
67108352	Ziprasidone hydrochloride			C21H22Cl2N4OS	[H+].C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.[Cl-]	NZDBKBRIBJLNNT-UHFFFAOYSA-N	Yes	NA	448.089	0
67307512	Neratinib maleate	D10898		C34H33ClN6O7	CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C.C(=CC(=O)O)C(=O)O	VXZCUHNJXSIJIM-MEBGWEOYSA-N	Yes	NA	672.21	0
67254077	MK-2206 hydrochloride			C25H22ClN5O	C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N.Cl	LFYOZCBFOSSLNJ-UHFFFAOYSA-N	Yes	NA	443.151	0
67108011	140462-76-6			C21H24ClNO3	[H+].CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.[Cl-]	HVRLZEKDTUEKQH-NOILCQHBSA-N	Yes	NA	373.144	0
67292089	CI-1033			C24H26Cl2FN5O3	C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.Cl	ZTYBUPHIPYUTLE-UHFFFAOYSA-N	Yes	NA	521.14	0
67322112	137056-72-5			C32H56N2O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C	HIHOWBSBBDRPDW-PNJUYXLKSA-N	No	9	500.434	0
67337634	ceftezole sodium			C13H12N8NaO4S3	C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4.[Na]	LULDFGMJOLSEIH-JHQAJZDGSA-N	Yes	NA	463.004	0
67108443	Dapoxetine hydrochloride			C21H24ClNO	[H+].CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3.[Cl-]	IHWDIQRWYNMKFM-BDQAORGHSA-N	Yes	NA	341.155	0
67222866	Dppx			C20H14N4	CC1=CN=C2C(=C1C)C3=NC4=CC=CC=C4N=C3C5=C2N=CC=C5	ORJCWNHUOREFAT-UHFFFAOYSA-N	No	3.9	310.122	0
67112011	SCHEMBL1662355			C11H6BrCl2NNaO3S2	C1=CC(=C(C=C1Cl)Cl)C(=O)NS(=O)(=O)C2=CC=C(S2)Br.[Na]	QSRNOFDYCBMUHQ-UHFFFAOYSA-N	Yes	NA	435.825	0
67008033	UNII-Y4H78S56YZ			C10H13NO3	COC(CC1=CC=C(C=C1)N)C(=O)O	QLJYLJGYIDIJPT-VIFPVBQESA-N	No	1	195.09	0
67053545	PIK-75			C16H15BrClN5O4S	CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)N=CC2=CN=C3N2C=C(C=C3)Br.Cl	VOUDEIAYNKZQKM-MYOVXYCFSA-N	Yes	NA	486.972	0
67419859	CPZEN-45			C32H44N6O11	CCCCC1=CC=C(C=C1)NC(=O)C2=CCN(C(C(=O)N2C)C(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)OC5C(C(C(O5)CN)O)O)C	RQVDLVWYEOCAJE-KDHSHZOVSA-N	No	-1.5	688.307	0
67482131	2-(3-chloro-4-(methylsulfonyl)phenyl)-3-((S)-3-oxocyclopentyl)-N-(pyrazin-2-yl)propanamide			C19H20ClN3O4S	CS(=O)(=O)C1=C(C=C(C=C1)C(CC2CCC(=O)C2)C(=O)NC3=NC=CN=C3)Cl	XEANIURBPHCHMG-KEKZHRQWSA-N	No	1.2	421.086	0
67430008	1-Androsterone			C19H28O2	CC12CCC3C(C1CCC2=O)CCC4C3(C=CC(C4)O)C	DYMROBVXGSLPAY-LUJOEAJASA-N	No	3.7	288.209	0
67942127	Aglepristone			C29H37NO2	CC=CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	RTCKAOKDXNYXEH-GCNJZUOMSA-N	No	4	431.282	0
67851484	SCHEMBL9435002			C10H15NO2	CC(CC1=CC(=C(C=C1)O)O)NC	NTCPGTZTPGFNOM-SSDOTTSWSA-N	No	0	181.11	0
67777727	SCHEMBL9111639			C19H20Br2N6O4S	CCCN(C1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br)S(=O)(=O)N	LYRFIBPNLPLILT-UHFFFAOYSA-N	No	3.5	587.961	0
67519680	SCHEMBL2745336			C9H15N3	CC1=C(NN=C1)N2CCCCC2	ABAWEANELRHSGS-UHFFFAOYSA-N	No	1.9	165.127	0
67610724	SCHEMBL8517864			C17H12Cl2N2O2	C=C(C1=NN(C2=CC=CC=C21)CC3=C(C=C(C=C3)Cl)Cl)C(=O)O	OOBDKDUSPSOOBU-UHFFFAOYSA-N	No	4.6	346.028	0
67702403	SCHEMBL8820180			C20H18N2O3	C1=CC=C2C=C(C=CC2=C1)C(=O)NC(=O)C(CC3=CC=C(C=C3)O)N	HBTRFEISPGBOQX-SFHVURJKSA-N	No	3	334.132	0
67597521	SCHEMBL8481059			C7H4ClNO4	C1=CC(=NC(=C1Cl)C(=O)O)C(=O)O	AKQJNQILXCMLQG-UHFFFAOYSA-N	No	1.2	200.983	0
67569856	SCHEMBL8381595			C15H14O4	COC1=C(C(=C(C=C1)C2=CC=CC=C2)C(=O)O)OC	VOXCLWAAWKLRCE-UHFFFAOYSA-N	No	3	258.089	0
67540435	SCHEMBL2800714			C18H21NO	C1=CC=C(C=C1)CCCCCCC(=O)C2=CC=CC=N2	ICBBQNNVCXBVFF-UHFFFAOYSA-N	No	4.7	267.162	0
67544922	SCHEMBL2813343			C19H16O6	COC1=C(C=CC(=C1)C=CC(=O)O)OC(=O)C=CC2=CC=C(C=C2)O	QDPXGHGUTGOTCZ-UHFFFAOYSA-N	No	3.3	340.095	0
67848896	SCHEMBL9422698			C15H24O	CC1=CC=C(C=C1)CCCCCCCCO	TWNWNGZALITPNS-UHFFFAOYSA-N	No	4.7	220.183	0
67508951	Thymolalkohol			C5H6N2O4	CC1=CN(C(=O)N(C1=O)O)O	MQRUXEXIHCMVBR-UHFFFAOYSA-N	No	-1.2	158.033	0
67720283	NA			C21H22N2O	C1CN2CCC1C(=CCOC3=CC4=C(C=C3)C5=CC=CC=C5N4)C2	SBCGRHFQLBWMSA-UHFFFAOYSA-N	No	3.6	318.173	0
67652766	SCHEMBL8654460			C15H14N2	C1=CC=CN=C(N=CC=C1)CC2=CC=CC=C2	NPXGVISOBAIYPA-UHFFFAOYSA-N	No	3.4	222.116	0
67504168	SCHEMBL2700524			C4H5F3N2	C1CN=NC1C(F)(F)F	KYKBVSPETXQHJT-UHFFFAOYSA-N	No	1.5	138.04	0
67517503	hydroepoxyoctadecaenoic acid			C18H32O3	CCCCCCCCCCCCCCCC1=C(O1)C(=O)O	KHHDQKRPJZPWCY-UHFFFAOYSA-N	No	7.5	296.235	0
67546346	SCHEMBL2816704			C18H13ClF4N2O3	CC(COC1=CC(=C(C=C1)Cl)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	SSFVOEAXHZGTRJ-UHFFFAOYSA-N	No	3.7	416.055	0
67583479	SCHEMBL8429639			C7H7ClN2O2S2	C1NC2=CC(=C(C=C2S(=O)(=O)N1)S)Cl	SDBOTJFMKKMBIY-UHFFFAOYSA-N	No	1.5	249.964	0
67668959	Fenoprofen calcium			C30H28CaO6	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O.CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O.[Ca]	NRZVLXYXXJDVKN-UHFFFAOYSA-N	Yes	NA	524.151	0
67801060	Lilopristone			C29H37NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C=CCO)O)C5=CC=C(C=C5)N(C)C	RCOWGILQXUPXEW-GCNJZUOMSA-N	No	2.8	447.277	0
67541698	Derazantinib Racemate			C29H29FN4O	COCCNCCC1=CC(=CC=C1)NC2=NC=C3CC(C4=CC=CC=C4C3=N2)C5=CC=CC=C5F	KPJDVVCDVBFRMU-UHFFFAOYSA-N	No	5.3	468.233	0
67939305	Isomolpan HCl			C15H22ClNO2	CCCN1CCCC2C1COC3=C2C=C(C=C3)O.Cl	JFSZKRWNAVLJHH-UHFFFAOYSA-N	Yes	NA	283.134	0
67619081	Deoxyglucosylthymine			C11H16N2O6	CC1=CN(C(=O)NC1=O)C2CC(C(C(O2)CO)O)O	VVJYUAYZJAKGRQ-MWBBWYEJSA-N	No	-1.8	272.101	0
67791145	Arg-Phe acetate salt			C17H27N5O5	CC(=O)O.C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N	JYCGKDWKVVHIHV-FXMYHANSSA-N	Yes	NA	381.201	0
68451868	SCHEMBL2942999			C26H37N7O8	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)N	WKJHPWJUFPYRSF-LEAZDLGRSA-N	No	-7.1	575.27	0
68122021	CHEMBL2089019			C23H36O2	CC1CCC(C(C1)OC(=O)C(C)C2=CC=C(C=C2)CC(C)C)C(C)C	DFXPIMWGGIKCJK-UHFFFAOYSA-N	No	7.4	344.272	0
68234976	SCHEMBL12295486			C20H19ClN4O	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)C=CN4C	WIBWVVHFZXJCOY-UHFFFAOYSA-N	No	4.4	366.125	0
68154876	NA			C27H30N2O3	CCC(=C(C1=CC=C(C=C1)O)C(=O)NC2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	WEOGTLCLFNJIPB-UHFFFAOYSA-N	No	5.5	430.226	0
68234666	SCHEMBL12294589			C25H18ClF3N4O3	CCC1=C(N2C=CC(=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OC(=N4)C5=CC=C(C=C5)OC(F)(F)F	HKZABKUKMYGQCZ-UHFFFAOYSA-N	No	7	514.102	0
68145732	SCHEMBL11867731			C8H4F5NO2	C1=CC(=C(C(=C1C(OC(=O)N)(F)F)F)F)F	VFEOLGUYIXQGRO-UHFFFAOYSA-N	No	2.1	241.016	0
68202807	Genz-665571			C15H13ClN2O	C1=CC=C(C=C1)CC2(C3=C(C=CC(=C3)Cl)N=C2N)O	YTJOYGLTHNXNDY-UHFFFAOYSA-N	No	2.3	272.072	0
68235225	SCHEMBL12296329			C25H18ClF3N4O3	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OC(=N4)C5=CC=C(C=C5)OC(F)(F)F	VMQWCTXGSMDWQZ-UHFFFAOYSA-N	No	7	514.102	0
68235254	SCHEMBL12296363			C24H25ClN4O2	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OC(=N4)C5CCCCC5	CDEKDOUJTKHAFP-UHFFFAOYSA-N	No	6.4	436.167	0
68235235	SCHEMBL12296342			C24H25ClN4O2	CCC1=C(N2C=CC(=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OC(=N4)C5CCCCC5	NYYAGYHMFLVSAN-UHFFFAOYSA-N	No	6.4	436.167	0
68197305	SCHEMBL12017339			C30H29N3O4	CN(CCC1=C(C=CC(=C1)O)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4	YLISGUWJGPMESX-MHZLTWQESA-N	No	6.4	495.216	0
68202804	Genz-665570			C15H14N2O	CC1=CC2=C(C=C1)N=C(C2(C3=CC=CC=C3)O)N	SJRSDYOTYZLLKP-UHFFFAOYSA-N	No	1.7	238.111	0
68235253	SCHEMBL12296362			C24H18ClFN4O2	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OC(=N4)C5=CC=C(C=C5)F	VDLOKADXHJENKA-UHFFFAOYSA-N	No	5.9	448.11	0
68203076	Genz-667664			C15H14ClN3O3	COC1=CN=C(C(=C1)C2(C3=C(C=CC(=C3)Cl)N=C2N)O)OC	NHXJPDJGUXXEDX-UHFFFAOYSA-N	No	1.2	319.072	0
68234747	SCHEMBL12294770			C21H18ClN3O	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC4=CC=CC=C4C=C3	BBRBVIBLMAPCSJ-UHFFFAOYSA-N	No	5.6	363.114	0
68452877	SCHEMBL2946041			C26H36N6O9	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)N	PIGJHNNSOMRLST-LEAZDLGRSA-N	No	-6.5	576.254	0
68202808	Genz-665572			C11H13ClN2O	CC(C)C1(C2=C(C=CC(=C2)Cl)N=C1N)O	OKFRRFVZROPDKL-UHFFFAOYSA-N	No	1.7	224.072	0
68054207	CHEMBL3128176			C46H46N8O6	COC(=O)NC(C1=CC=CC=C1)C(=O)N2CCCC2C3=NC=C(N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CN=C(N6)C7CCCN7C(=O)C(C8=CC=CC=C8)NC(=O)OC	XXYNKLCTNZTKRV-JPYDVTDNSA-N	No	5.7	806.354	0
68203006	Genz-667066			C17H17ClN2O2	CC(C)OC1=CC=CC=C1C2(C3=C(C=CC(=C3)Cl)N=C2N)O	DFHFANKUDVSVRU-UHFFFAOYSA-N	No	2.8	316.098	0
68446607	SCHEMBL2933535			C13H19N3	CN1CCN(CC1)CC2=CC=CC(=N2)C=C	NDEXIUUGKHNOQH-UHFFFAOYSA-N	No	1.3	217.158	0
68235249	SCHEMBL12296358			C24H18ClFN4O2	CCC1=C(N2C=CC(=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OC(=N4)C5=CC=C(C=C5)F	OFCIVHNPVSVCCB-UHFFFAOYSA-N	No	5.9	448.11	0
68146615	Procarbazine hydrobromide			C12H20BrN3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Br	QVJOHDIBFONSSL-UHFFFAOYSA-N	Yes	NA	301.079	0
68188807	XRP-9881			C45H53NO14	CC1=C2C(C(=O)C34CC3CC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=CC=CC=C6)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)OC(=O)C	DXOJIXGRFSHVKA-HZTZUQLRSA-N	No	2.7	831.347	0
68152825	Parthenin			C15H18O4	CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C	LLQCRTZROWMVOL-ZWPZUHDISA-N	No	1.3	262.121	0
68187069	ITMN-191			C35H46FN5O9S	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6	ZVTDLPBHTSMEJZ-QYSWCZNJSA-N	No	3.3	731.3	0
68181896	UNII-7EIS09YY11			C20H17F4N7	CC1=NC(=C2N1N=CN=C2N3CC(C3)F)C4=C(N(N=C4)C)C5=CC=C(C=C5)C(F)(F)F	NXNPDXUSIAPGFQ-UHFFFAOYSA-N	No	3.3	431.148	0
68234908	1334719-95-7			C29H28ClF3N4O2	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC=C(C=C3)N4CCC(CC4)C5=CC=C(C=C5)OC(F)(F)F	OJICYBSWSZGRFB-UHFFFAOYSA-N	No	7.9	556.185	0
68467398	Isosteviol			C20H30O3	CC12CCC3C4(CCCC(C4CCC3(C1)CC2=O)(C)C(=O)O)C	KFVUFODCZDRVSS-GMZFERAJSA-N	No	4.3	318.219	0
68196220	TAN 67			C23H24N2O	CN1CCC2(CC3=NC4=CC=CC=C4C=C3CC2C1)C5=CC(=CC=C5)O	LEPBHAAYNPPRRA-HSTJUUNISA-N	No	4.3	344.189	0
68023566	YIL781			C24H28FN3O2	CC1=NC2=C(C=C(C=C2)OC3=CC=C(C=C3)F)C(=O)N1CC4CCCN(C4)C(C)C	FRKXOBMDEXCHHD-UHFFFAOYSA-N	No	4.1	409.217	0
68640267	carboxy-ethyl-hydroxychroman			C12H14O4	CCC1(C(CC2=CC=CC=C2O1)C(=O)O)O	SVISHWOVKINIEO-UHFFFAOYSA-N	No	2.2	222.089	0
68614332	SCHEMBL3364769			C21H29N3O	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4N5C=CN=N5)C)O	OKJRJJXKSVCWCZ-QCDWPJGMSA-N	No	3.5	339.231	0
68955804	SCHEMBL4207610			C22H29FO2S	CC(=CCCC(=CC(CC(=CCSC1=CC=CC=C1C(=O)O)C)F)C)C	VJDGOKXQEMTLHD-UHFFFAOYSA-N	No	7.1	376.187	0
68785758	SCHEMBL3785059			C30H20N3O7+	C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)CO[N+](=O)OCC4=CC=C(C=C4)N5C(=O)C6=CC=CC=C6C5=O	CPBCPZLYBFDFIQ-UHFFFAOYSA-N	No	4.4	534.13	1
68646059	SCHEMBL3446433			C10H9NO3	C1=CC=C2C(=C1)C(=CN2)OC(=O)CO	NSFYHWNQKVBYMZ-UHFFFAOYSA-N	No	1.4	191.058	0
68651075	SCHEMBL3461187			C23H27NO10	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)O4)O	ILRLBQVIWURYLX-OFGBKQRLSA-N	No	-3	477.163	0
68784922	SCHEMBL3783235			C30H20N3O7+	C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=CC(=C3)CO[N+](=O)OCC4=CC(=CC=C4)N5C(=O)C6=CC=CC=C6C5=O	FJIDVGAPQCYWJG-UHFFFAOYSA-N	No	4.4	534.13	1
68564223	SCHEMBL3244791			C20H18Cl2FN5O	CN(C)CC=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3F)Cl)Cl	XDYCDXFDVOBDOO-UHFFFAOYSA-N	No	4.2	433.087	0
68745417	1-(Palmitoyloxymethyl)imidasole			C20H36N2O2	CCCCCCCCCCCCCCCC(=O)OCN1C=CN=C1	OQMQTFZTVXFVIR-UHFFFAOYSA-N	No	7.3	336.278	0
68979249	SCHEMBL4263244			C21H18O11	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	NHEBJNCJBWUPCK-DAZJWRSOSA-N	No	1.1	446.085	0
68580454	isoflavan-3,4-diol			C15H14O3	C1C(C(C2=CC=CC=C2O1)O)(C3=CC=CC=C3)O	DLGXYBPARRELBA-UHFFFAOYSA-N	No	1.5	242.094	0
68526401	SCHEMBL3140630			C20H27N3O8	CC(C)C(C(=O)NC(C)C(=O)N(C(CC(=O)O)C(=O)O)C(=O)OCC1=CC=CC=C1)N	JHJGVTJGJAHEGE-NOLJZWGESA-N	No	-1.5	437.18	0
68782267	NA			C21H22F5N3O3S	CCCC1=C(C=CC(=N1)C(F)(F)F)C=CC(=O)NC(C)C2=CC(=C(C(=C2)F)NS(=O)(=O)C)F	UKGJZDSUJSPAJL-UHFFFAOYSA-N	No	3.7	491.13	0
68754020	SCHEMBL3709056			C23H41NO18	CC(=O)C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)OCC3(CC(C(C(O3)C(C(CO)O)O)N)O)O	FXHFLRDVIMDRFK-PWEVATJCSA-N	No	-8.5	619.232	0
68594184	62402-28-2			C10H18N4	C1=CC=NC(=C1)CNCCNCCN	ZQQBIZUQHHWSRG-UHFFFAOYSA-N	No	-1.1	194.153	0
68731195	SCHEMBL3655010			C10H21N2Si+	CCCC[N+]1=CN(C=C1)[Si](C)(C)C	WZPBTMSGINIEMH-UHFFFAOYSA-N	No	NA	197.147	1
68945343	SCHEMBL4180705			C12H11NS	C1C=CC=C2N1C3=CC=CC=CC3S2	WGTBRXQXWOQPNR-UHFFFAOYSA-N	No	3.4	201.061	0
68615079	SCHEMBL3366946			C31H44N2O4	CCCCCCCCOC1=C(C=C(C=C1OC)C=CC(=O)N2CCN(CC2)C3=CC(=C(C=C3)C)C)OC	YGEPYVAQKIHLFY-UHFFFAOYSA-N	No	7.5	508.33	0
68651673	SCHEMBL3462148			C27H26O19	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O	NYIOKMOMCGNOPM-TYDWWOKISA-N	No	-1.5	654.107	0
68980674	SCHEMBL4267361			C21H18O11	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	JIVINIISUDEORF-DAZJWRSOSA-N	No	1.1	446.085	0
68652144	SCHEMBL3463035			C21H18O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O)O	JXWGCVLNCGCZRU-WQUGZTNDSA-N	No	0.6	478.075	0
68780902	SCHEMBL3774066			C32H24N3O7+	C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)CCO[N+](=O)OCCC4=CC=C(C=C4)N5C(=O)C6=CC=CC=C6C5=O	OUPBNDCIFKSKCS-UHFFFAOYSA-N	No	5.3	562.161	1
68555115	SCHEMBL3222213			C27H27NO5S	CCOC(CC1=CC=C(C=C1)OCC2=C(C=C(S2)C3=CC=C(C=C3)C4=CC(=NO4)C)C)C(=O)O	OSEKPGKRJREYQB-UHFFFAOYSA-N	No	5.7	477.161	0
68613513	SCHEMBL3362177			C11H13NO7	C1=CC=C(C(=C1)[N+](=O)[O-])OC2C(C(C(O2)CO)O)O	PCKZXYKFQMOCQR-GZBOUJLJSA-N	No	-0.6	271.069	0
68909612	SCHEMBL4094117			C13H21N3O2	C1=CC=NC(=C1)CN(CCCCCN)CC(=O)O	WNBWICDLVJLUJB-UHFFFAOYSA-N	No	-1.8	251.163	0
68810248	NA			C21H15ClF4N4O3	C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)OCC3=CC(=NC=C3)C(=O)N)F)C(F)(F)F)Cl	RIGJXVRTSVYBHZ-UHFFFAOYSA-N	No	3.7	482.077	0
68595431	SCHEMBL3322751			C17H11N5O7S	C1=CC=C(C=C1)C2=NC3=C(N2)C(=O)NC(=O)N3S(=O)(=O)OC4=CC=CC=C4[N+](=O)[O-]	KZMCMFFAMMHMCI-UHFFFAOYSA-N	No	2.4	429.038	0
68961986	867335-69-1			C13H11ClN2	C1CC(=CC2=CN=CN2)C3=C1C=C(C=C3)Cl	FGJKKMYLQYGVLE-UHFFFAOYSA-N	No	2.9	230.061	0
68533031	Cenicriviroc			C41H52N4O4S	CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C	PNDKCRDVVKJPKG-DPDRHGIRSA-N	No	7.5	696.371	0
68787242	SCHEMBL3787959			C26H32N2O	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4N5C=NC6=CC=CC=C65)C)O	PAFKTGFSEFKSQG-IYAQNNIYSA-N	No	5.2	388.251	0
68638786	Quinidine monohydrate			C20H26N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O	NGXLOCPSRZVKMI-VJAUXQICSA-N	Yes	NA	342.194	0
68517380	Quinine bisulfate			C20H28N2O10S2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O.OS(=O)(=O)O	AMEXZRFCGITZNZ-HZQSTTLBSA-N	Yes	NA	520.119	0
68607954	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-ZEVABIMCSA-N	No	5.7	414.313	0
68746916	DEXAMETHASONE SODIUM PHOSPHATE			C22H30FNa2O8P	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C.[Na].[Na]	ODEOTKLZVXBMJD-FCJDYXGNSA-N	Yes	NA	518.146	0
68525101	Bisoprolol Hydrochloride			C18H32ClNO4	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.Cl	NDIJCSDPVYWQSZ-UHFFFAOYSA-N	Yes	NA	361.202	0
68779769	Lasofoxifene hydrochloride			C28H32ClNO2	C1CCN(C1)CCOC2=CC=C(C=C2)C3C(CCC4=C3C=CC(=C4)O)C5=CC=CC=C5.Cl	SFWYWKVSAHDQRB-HBYDGSNJSA-N	Yes	NA	449.212	0
68662761	6730-83-2			C20H30O2	CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O	NIKHGUQULKYIGE-LFMXGZDGSA-N	No	5.4	302.225	0
68952594	N-(3',4'-dihydroxycinnamoyl)-5-hydroxyanthranilic acid			C16H13NO6	C1=CC(=C(C=C1C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)O)O	IDUUXROOZBOOPH-UHFFFAOYSA-N	No	2.1	315.074	0
68995508	67482-71-7			C14H24ClNO2	CCCN(CCC)CCC1=CC(=C(C=C1)O)O.Cl	NVPSPSIWNWLBQC-UHFFFAOYSA-N	Yes	NA	273.15	0
68516377	ICI 192,605			C22H23ClO5	C1C(C(OC(O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)CC=CCCC(=O)O	WHUIENZXNGAHQI-CBOBAISXSA-N	No	4.1	402.123	0
68573528	SCHEMBL3265116			C11H12ClNS	CC1=C(SC(=[NH+]1)C2=CC=CC=C2)C.[Cl-]	RRWPXTAOLPYBHO-UHFFFAOYSA-N	Yes	NA	225.038	0
68569522	Cyclopropaneamine acetate			C5H11NO2	CC(=O)O.C1CC1N	SKXMRERNVONWRM-UHFFFAOYSA-N	Yes	NA	117.079	0
68777367	338-95-4			C21H27FO5	CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O	WAIJIHDWAKJCBX-BCLNHNFKSA-N	No	1.5	378.184	0
69083393	SCHEMBL4538149			C9H12N2O6	C1=CN(C(=O)N=C1)OC2C(C(C(O2)CO)O)O	BGSCNPOVJFBBAQ-WCTZXXKLSA-N	No	-2	244.07	0
69224703	NA			C26H29NO7	CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)OC)C2=CC(=C3C(=C2)N(C(=O)O3)C)C	CGPUDIUUVSBGLW-UHFFFAOYSA-N	No	4.8	467.194	0
69228644	SCHEMBL4884605			C6H8N4O2	C1COC(=O)N1CC2=NNN=C2	NZTUYHFSALDMNB-UHFFFAOYSA-N	No	-0.9	168.065	0
69085852	NA			C22H18ClNO2	COC1=CC=CC(=C1)N(C2=CC=CC=C2)C(=O)C=CC3=CC=C(C=C3)Cl	QBZBKTMKOHWFAR-UHFFFAOYSA-N	No	5.6	363.103	0
69226029	SCHEMBL4877118			C12H14FNO8	C1=CC(=C(C=C1F)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O	ZAZQJSCONGIOHE-IIRVCBMXSA-N	No	-0.4	319.07	0
69040692	SCHEMBL4430141			C22H18O14	COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC5C(C(C(C(O5)C(=O)O)O)O)O)O)C(=O)O2)OC	NKBZCYLHKQBXKV-QOOGTMRASA-N	No	0.2	506.07	0
69049737	SCHEMBL4451589			C30H48O6	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)CO)O)O)O)C)C)C2C1C)C)C(=O)O	NFPZOORPDJBGME-YOOCVQOFSA-N	No	4.7	504.345	0
69210014	SCHEMBL4835702			C20H25FN4OS	CC1=CC2=C(S1)NC3=C(C=CC(=C3)F)N=C2N4CCN(C(C4)CCOC)C	IUUFQWSEENCYRJ-UHFFFAOYSA-N	No	3.2	388.173	0
69336667	Mono(4-carboxybutyl) Phthalate			C13H14O6	C1=CC=C(C(=C1)C(=O)O)C(=O)OCCCCC(=O)O	UPTFBZUGRJWQKY-UHFFFAOYSA-N	No	2.1	266.079	0
69019864	SCHEMBL4372205			C20H32N4O12	C1CN(CCN(CCN(CCN1)C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O	FGHJYYMPOULUMO-UHFFFAOYSA-N	No	-12.1	520.202	0
69177114	SCHEMBL4758043			C17H18ClNO4	CC1=C(C(C(=C(N1C)C)C(=O)O)(C)C2=CC=CC=C2Cl)C(=O)O	RSUKBKPCEXOJCC-UHFFFAOYSA-N	No	3.2	335.092	0
69405407	17.alpha.-Methylestradiol			C19H26O2	CC12CCC3C(C1CCC2(C)O)CCC4=C3C=CC(=C4)O	JXQJDYXWHSVOEF-ZSXDVEMLSA-N	No	4.2	286.193	0
69039735	SCHEMBL4427822			C19H18N2O3	C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C=CC3=CC(=C(C=C3)O)O	LNKPAQNDSCOUPS-UHFFFAOYSA-N	No	3	322.132	0
69489028	NA			C26H31FN6O6S	CC(=N)N1CCC(CC1)OC2=C(C=C(C=C2)N(CC(=CC3=CC(=CC=C3)C(=N)N)F)S(=O)(=O)CC(=O)O)C(=O)N	MTJXMCACYDBYBN-UHFFFAOYSA-N	No	0.6	574.201	0
69049545	UNII-NDH44K1MPL			C23H28N2O7	COC1=C(C=C(C=C1)CCCNC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)O)O	WJYNYVNIRKZJOZ-ROUUACIJSA-N	No	-0.1	444.19	0
69195506	SCHEMBL4798684			C24H28FN3O4S	CC1CN(CC(N1)C)C2=CC(=C(C=C2)OC)NS(=O)(=O)C3=CC(=C(C=C3)C4=CC=C(O4)C)F	OIWVNMRPHUCLHN-UHFFFAOYSA-N	No	4	473.178	0
69391898	SCHEMBL5294498			C17H18INO2	C1COC(CN1)C(C2=CC=CC=C2)OC3=CC=CC=C3I	BHMLFPOTZYRDKA-BHWOMJMDSA-N	No	3.3	395.038	0
69327317	tetramethoxyhydroxyflavone			C19H18O7	COC1=C(C(=C(C2=C1C(=O)C(=C(O2)C3=CC=CC=C3)O)OC)OC)OC	YWKYPPKUORCFEJ-UHFFFAOYSA-N	No	2.9	358.105	0
69301022	4-O-beta-D-galactopyranosyl-D-glucopyranose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-JMNOBNSJSA-N	No	-4.7	342.116	0
69459534	Valoron			C34H50Cl2N2O5	CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.O.Cl.Cl	WHYVWQHDUOALSV-UMJMSJQKSA-N	Yes	NA	636.31	0
69446284	17-Dimethylaminogeldanamycin			C32H48N4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC	KUFRQPKVAWMTJO-LVKYINPESA-N	No	2	616.347	0
69168547	Cholesteryl arachidonate			C47H76O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	IMXSFYNMSOULQS-PPBRESQMSA-N	No	15.6	672.585	0
69050689	Echinocystic acid			C30H48O4	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C	YKOPWPOFWMYZJZ-UEOXIKJZSA-N	No	6.9	472.355	0
69351741	LY 341495			C20H19NO5	C1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O	VLZBRVJVCCNPRJ-UKEAJUSLSA-N	No	-0.2	353.126	0
69243494	5-BPP acid			C31H37NO4	C1=CC=C(C=C1)CCCCCCC(=O)NC(CCCC(=O)O)C2=CC=C(C=C2)OCC3=CC=CC=C3	WKEVQCVQCMEYHW-UHFFFAOYSA-N	No	6.6	487.272	0
69249482	UNII-XD269G3O31			C31H27N3O4	COC1=C(C=C(C(=C1)C2C3CC4=CC=CC=C4C3C5=C(N2)C=CC(=C5)C(=N)N)C6=CC=C(C=C6)C(=O)O)O	UZOHOGNUODEPEP-USOMCTOXSA-N	No	4.9	505.2	0
69081947	SCHEMBL4534762			C17H26N4O5S	CC(C)(C)N(C(=O)N)S(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NC2CCCCC2	TZLYCGYSIMSNKU-UHFFFAOYSA-N	No	3.4	398.162	0
69995599	SCHEMBL7122096			C29H36O8	CCC(CC)CCC1=C(C2=CC(=C(C(=C2C(=C1C(=O)O)C3=CC(=C(C=C3)OC)OC)OC)OC)OC)O	QGBHXULRRKLAFW-UHFFFAOYSA-N	No	7	512.241	0
69646791	SCHEMBL6045009			C10H19NO2	CC1(CCC(N1C(=O)OC)(C)C)C	FADXMZUGINWAJZ-UHFFFAOYSA-N	No	1.9	185.142	0
69759947	N-lactoyl-phenylalanine			C12H15NO4	CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)O	IIRJJZHHNGABMQ-UHFFFAOYSA-N	No	0.1	237.1	0
69766332	SCHEMBL6399654			C19H30O3	CC12CCC(CC1C(CC3C2CCC4(C3CCC4=O)C)O)O	ACXNWFRSEGWJGF-KSQJUJPUSA-N	No	2.3	306.219	0
69700462	SCHEMBL6197408			C23H30O7	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C(=O)CC(=O)O)O	UILCIEHATVITGN-VESLGWAJSA-N	No	1	418.199	0
69982564	NA			C14H19N3O3	COC1=C(C=C(C=C1)C=NNC(=O)N)OC2CCCC2	YPRMNBMOFYAMGC-UHFFFAOYSA-N	No	1.8	277.143	0
69890236	SCHEMBL6764984			C10H13BrN5O7P	C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)COP(=O)(O)O)O)O)Br	DNPIJKNXFSPNNY-VKJDSPIKSA-N	No	-2.5	424.974	0
69915690	SCHEMBL6847059			C17H27NO2	CN(C)CC(C1CCCCC1O)C2=CC=C(C=C2)OC	FWOVGYIQWNLCKH-UHFFFAOYSA-N	No	3	277.204	0
69572477	SCHEMBL5803223			C22H21Cl2IN4O	CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C(=CC=C3)Cl)Cl)C4=CC=C(C=C4)I	BGDSABXDKCKLTC-UHFFFAOYSA-N	No	6.5	554.014	0
69920610	SCHEMBL6862876			C17H18N4	C1CN(CCN1)C2=CC=CC3=C2N=C(N3)C4=CC=CC=C4	FVARTAHLJZODIS-UHFFFAOYSA-N	No	2.6	278.153	0
69680366	SCHEMBL6139244			C13H16N2O	C1CN2CCC3(C2)C1OC4=C(C3)N=CC=C4	SUPRUPHAEXPGPF-ZGTCLIOFSA-N	No	1.4	216.126	0
69584282	SCHEMBL5831335			C12H28N4	C1CC(CCC1N)N(CCCN)CCCN	UWLIXRAAOVXXKX-UHFFFAOYSA-N	No	-0.5	228.231	0
69534441	SCHEMBL5696166			C26H35N3O5	CC(C)CC1C2=C(CC3N1C(=O)C(NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC	NXNRAECHCJZNRF-UHFFFAOYSA-N	No	3.5	469.258	0
69604735	UNII-8EQZ26LUCA			C12H12F3N	C1C2CNCC1C3=C2C=CC(=C3)C(F)(F)F	RNOBTWYQAWEZHH-SFYZADRCSA-N	No	2.4	227.092	0
69580299	SCHEMBL5819150			C21H22FN5S	C1CC1NC2=NC=CC(=N2)C3=C(N=C(S3)C4CCNCC4)C5=CC=C(C=C5)F	HDHXNZLHOQCKBG-UHFFFAOYSA-N	No	3.7	395.158	0
69558236	NA			C35H47FN4O2	CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)CC4CC(CC4C5=CC(=CC=C5)F)N(C)C(C(C)C)C(=O)O	ZTENZJJCFACIAK-BIRAPYSESA-N	No	4.5	574.368	0
69628780	SCHEMBL5992178			C28H33NO4	CCC1=CC(=C(C=C1)OC(C)CCOC2=CC(=C(C=C2)CCC(=O)O)CC)C3=CC=CC=N3	GYZNATQOXOBZSD-UHFFFAOYSA-N	No	6.3	447.241	0
69885712	SCHEMBL6751795			C32H30N6O3	CC(C)OC1=C(C=CC(=C1)N=NC2=CC=CC=N2)C3=CC=C(O3)C4=C(C=C(C=C4)N=NC5=CC=CC=N5)OC(C)C	QYNSHSXEQKBXKP-UHFFFAOYSA-N	No	7.9	546.238	0
6432	Perfluoropropane	D01738	HMDB0014696	C3F8	C(C(F)(F)F)(C(F)(F)F)(F)F	QYSGYZVSCZSLHT-UHFFFAOYSA-N	No	3.1	187.987	0
124704	60398-24-5			C6H7N5O	C1=CN=C(C=N1)C(=O)N=C(N)N	WNBSDCKJFDZMHT-UHFFFAOYSA-N	No	-0.6	165.065	0
1047	Pyrazine-2-carboxylic acid	C19915	HMDB0059734	C5H4N2O2	C1=CN=C(C=N1)C(=O)O	NIPZZXUFJPQHNH-UHFFFAOYSA-N	No	0.1	124.027	0
3542	1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine			C14H17N3O2S	CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3	BDVFVCGFMNCYPV-UHFFFAOYSA-N	No	1	291.104	0
161273	13,14-Dihydro-PGE1		HMDB0002689	C20H36O5	CCCCCC(CCC1C(CC(=O)C1CCCCCCC(=O)O)O)O	DPOINJQWXDTOSF-DODZYUBVSA-N	No	3.6	356.256	0
18645713	5'-bromo-2'-deoxyuridine			C9H11BrN2O5	C1C(C(OC1N2C=CC(=O)NC2=O)C(O)Br)O	NDJNDUULNXNRQD-XKBRQERYSA-N	No	-0.7	305.985	0
443971	p-Aminohippurate sodium	D01421		C9H9N2NaO3	C1=CC(=CC=C1C(=O)NCC(=O)[O-])N.[Na+]	UNZMYCAEMNVPHX-UHFFFAOYSA-M	Yes	NA	216.051	0
8259	2,2,2-TRICHLOROETHANOL	C07490	HMDB0041796	C2H3Cl3O	C(C(Cl)(Cl)Cl)O	KPWDGTGXUYRARH-UHFFFAOYSA-N	No	1.4	147.925	0
322238	Mycotoxin HT 2	C19952		C22H32O8	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C	PNKLMTPXERFKEN-ZIOSACBISA-N	No	0.4	424.21	0
442400	T-2 TOXIN	C09738		C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-FHAHJZMBSA-N	No	0.9	466.22	0
6426632	RP-cAMPS			C10H12N5O5PS	C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=S)(O1)O	SMPNJFHAPJOHPP-UHFFFAOYSA-N	No	-0.8	345.03	0
11097730	Cyclanilide			C11H9Cl2NO3	C1CC1(C(=O)NC2=C(C=C(C=C2)Cl)Cl)C(=O)O	GLWWLNJJJCTFMZ-UHFFFAOYSA-N	No	2.8	272.996	0
181572	tritriacontanoic acid			C33H66O2	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	HQRWEDFDJHDPJC-UHFFFAOYSA-N	No	15.6	494.506	0
24632	CALCIUM PYROPHOSPHATE			Ca2O7P2	[O-]P(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2]	JUNWLZAGQLJVLR-UHFFFAOYSA-J	Yes	NA	253.837	0
20037008	calcium pyrophosphate dihydrate			Ca2H4O9P2	O.O.[O-]P(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2]	OLSDWRNWUGHKSY-UHFFFAOYSA-J	Yes	NA	289.858	0
136773047	Oxipurinol sodium			C5H3N4NaO2	C1=NNC2=NC(=O)NC(=C21)[O-].[Na+]	VWYMQBCHDQJNII-UHFFFAOYSA-M	Yes	NA	174.015	0
157716	(S)-Metoprolol			C15H25NO3	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	IUBSYMUCCVWXPE-AWEZNQCLSA-N	No	1.9	267.183	0
60702	Diethylhomospermine			C16H38N4	CCNCCCCNCCCCNCCCCNCC	QXOCYGPVDXDFLC-UHFFFAOYSA-N	No	1.4	286.31	0
6452022	Aminobutylhomospermidine			C12H30N4	C(CCNCCCCNCCCCN)CN	RPSHOHKFHRFBAZ-UHFFFAOYSA-N	No	-0.4	230.247	0
10366212	Cidofovir phosphocholine			C13H27N4O9P2+	C[N+](C)(C)CCOP(=O)(O)OP(=O)(COC(CN1C=CC(=NC1=O)N)CO)O	NMXROSCXHFPYIT-NSHDSACASA-O	No	-4.1	445.125	1
5489029	Codeine-6-glucuronide	C16577	HMDB0060464	C24H29NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC6C(C(C(C(O6)C(=O)O)O)O)O	CRWVOYRJXPDBPM-HSCJLHHPSA-N	No	-2.5	475.184	0
441404	TESTOSTERONE CYPIONATE	"C08156;D00957"		C27H40O3	CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)CCC35C	HPFVBGJFAYZEBE-ZLQWOROUSA-N	No	6.4	412.298	0
44134599	CALCITONIN GENE RELATED PEPTIDE			C163H273N51O49S2	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4CNCN4)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(C)N	JAPBQZADVRUIIO-UHFFFAOYSA-N	No	-16.4	3793.991	0
3002119	FURSULTIAMINE			C17H26N4O3S2	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C	JTLXCMOFVBXEKD-FOWTUZBSSA-N	No	0.6	398.145	0
6202	THIAMINE HYDROCHLORIDE	D02094		C12H18Cl2N4OS	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]	DPJRMOMPQZCRJU-UHFFFAOYSA-M	Yes	NA	336.058	0
105035	Nitrosourea			CH3N3O2	C(=O)(N)NN=O	OSTGTTZJOCZWJG-UHFFFAOYSA-N	No	-0.8	89.023	0
104799	Fotemustine	D07255		C9H19ClN3O5P	CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC	YAKWPXVTIGTRJH-UHFFFAOYSA-N	No	0.9	315.075	0
22280975	acetaldehyde ethanol			C4H10O2	CCO.CC=O	DSUJHXYAWUOXCC-UHFFFAOYSA-N	Yes	NA	90.068	0
15868540	lysine-p-nitroanilide			C12H17N3O4	C1=CC(=CC=C1NCCCCC(C(=O)O)N)[N+](=O)[O-]	NBLHONRRWSCMEA-NSHDSACASA-N	No	-0.8	267.122	0
23749	Azophenylarsonate			C12H12As2N2O6	C1=CC(=CC=C1N=NC2=CC=C(C=C2)[As](=O)(O)O)[As](=O)(O)O	ITRMROGJSNWFKO-UHFFFAOYSA-N	No	NA	429.913	0
2978	CYQFCXCEBYINGO-UHFFFAOYSA-N			C21H30O2	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O	CYQFCXCEBYINGO-UHFFFAOYSA-N	No	7	314.225	0
1486	2,4-dichlorophenoxyacetic acid	C03664	HMDB0041797	C8H6Cl2O3	C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	OVSKIKFHRZPJSS-UHFFFAOYSA-N	No	2.8	219.969	0
23403	TIADENOL	D07191		C14H30O2S2	C(CCCCCSCCO)CCCCSCCO	WRCITXQNXAIKLR-UHFFFAOYSA-N	No	3.8	294.169	0
32335	Tibric acid	D06133		C14H18ClNO4S	CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O)C	IFXSWTIWFGIXQO-AOOOYVTPSA-N	No	2.9	331.065	0
5694	Pirinixic acid	C15617		C14H14ClN3O2S	CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C	SZRPDCCEHVWOJX-UHFFFAOYSA-N	No	4.2	323.05	0
7474	4-Chloronitrobenzene	C14456		C6H4ClNO2	C1=CC(=CC=C1[N+](=O)[O-])Cl	CZGCEKJOLUNIFY-UHFFFAOYSA-N	No	2.4	156.993	0
6945	2-Chloronitrobenzene	C14407		C6H4ClNO2	C1=CC=C(C(=C1)[N+](=O)[O-])Cl	BFCFYVKQTRLZHA-UHFFFAOYSA-N	No	2.2	156.993	0
9385	2,2-DICHLORO-1,1,1-TRIFLUOROETHANE			C2HCl2F3	C(C(F)(F)F)(Cl)Cl	OHMHBGPWCHTMQE-UHFFFAOYSA-N	No	2.7	151.941	0
135431817	Lagociclovir			C10H12FN5O3	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)CO)F	RTJUXLYUUDBAJN-KVQBGUIXSA-N	No	-0.9	269.092	0
37723	LENTINAN			C42H72O36	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O)O	MAXBMUKIXLNXGX-DMWITZOWSA-N	No	-13.3	1152.38	0
3033962	Almokalant			C18H28N2O3S	CCCS(=O)CCCN(CC)CC(COC1=CC=C(C=C1)C#N)O	ZMHOBBKJBYLXFR-UHFFFAOYSA-N	No	1.7	352.182	0
100299	Tocladesine	D06173		C10H11ClN5O6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Cl)O)OP(=O)(O1)O	CLLFEJLEDNXZNR-UUOKFMHZSA-N	No	-1.6	363.014	0
7059571	adenosine-cyclic-phosphate			C10H11N5O6P-	C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)[O-]	IVOMOUWHDPKRLL-KQYNXXCUSA-M	No	-2.6	328.045	-1
135398645	(6R)-5,10-Methylenetetrahydrofolate			C20H23N7O6	C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O	QYNUQALWYRSVHF-OLZOCXBDSA-N	No	-0.5	457.171	0
6386853	palytoxin			C129H223N3O54	CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)O)O)O)C	CWODDUGJZSCNGB-VFMGLJPYSA-N	No	-6.6	2679.483	0
22581391	895470-67-4			C16H12ClN3OS2	C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)CSC3=CC=C(C=C3)Cl	KAWIOCMUARENDQ-UHFFFAOYSA-N	No	4	361.011	0
122128	dx-9065a			C26H39ClN4O8	CC(=N)N1CCC(C1)OC2=CC=C(C=C2)C(CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C(=O)O.O.O.O.O.O.Cl	LJCBAPRMNYSDOP-LVCYMWGESA-N	Yes	NA	570.246	0
5489468	Guanylin			C60H94N16O22S4	CCC(C)C(C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C2CCCN2	SULKGYKWHKPPKO-RAJPIYRYSA-N	No	-7.3	1518.561	0
79764	5683-30-7			C6H14O2Si	C[Si](C)(C)CCC(=O)O	NONFLFDSOSZQHR-UHFFFAOYSA-N	No	NA	146.076	0
441310	TRIMETHAPHAN CAMSYLATE	D00612		C32H40N2O5S2	CC1(C2CCC1(C(=O)C2)CS(=O)(=O)[O-])C.C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5	HALWUDBBYKMYPW-UHFFFAOYSA-M	Yes	NA	596.238	0
18462	02/08/5872			C10H16O4S	CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C	MIOPJNTWMNEORI-UHFFFAOYSA-N	No	0.5	232.077	0
5480230	Norbinaltorphimine	C18130		C40H43N3O6	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C9C12CCN(C(C1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1	APSUXPSYBJVPPS-YAUKWVCOSA-N	No	3.2	661.315	0
61889	31175-20-9			C9HF17O5S	C(=C(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)S(=O)(=O)O)(F)F)F)(F)F)F.C(=C(F)F)(F)F	FOYUGSIADQEOEK-UHFFFAOYSA-N	Yes	NA	543.927	0
73332	H-7 dihydrochloride			C14H19Cl2N3O2S	CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3.Cl.Cl	OARGPFMFRLLKPF-UHFFFAOYSA-N	Yes	NA	363.058	0
6917872	HA-1004 hydrochloride			C12H16ClN5O2S	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N.Cl	GUGJQAFPKZZOIV-UHFFFAOYSA-N	Yes	NA	329.071	0
6438384	Ro-23-7553			C27H38O3	CC(CC#CC(C)(C)O)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	JKFZMIQMKFWJAY-RQJQXFIZSA-N	No	3.4	410.282	0
6104	Gold thioglucose	"C08193;D00991"		C6H11AuO5S	C(C1C(C(C(C(O1)[S-])O)O)O)O.[Au+]	XHVAWZZCDCWGBK-WYRLRVFGSA-M	Yes	NA	391.999	0
2881	Cromoglycate			C23H14O11-2	C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-]	IMZMKUWMOSJXDT-UHFFFAOYSA-L	No	3.2	466.054	-2
71354802	12333-49-2			LiNa	[Li].[Na]	VVNXEADCOVSAER-UHFFFAOYSA-N	Yes	NA	30.006	0
237332	5-HYDROXYMETHYLFURFURAL	C11101	HMDB0034355	C6H6O3	C1=C(OC(=C1)C=O)CO	NOEGNKMFWQHSLB-UHFFFAOYSA-N	No	-0.6	126.032	0
7362	FURFURAL	C14279	HMDB0032914	C5H4O2	C1=COC(=C1)C=O	HYBBIBNJHNGZAN-UHFFFAOYSA-N	No	0.4	96.021	0
6328269	Fosetyl-al			C6H15AlO9P3+3	CCOP(=O)=O.CCOP(=O)=O.CCOP(=O)=O.[Al+3]	OIPMQULDKWSNGX-UHFFFAOYSA-N	Yes	NA	350.974	3
3025	dibucaine	"C07879;D00733"	HMDB0014668	C20H29N3O2	CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC	PUFQVTATUTYEAL-UHFFFAOYSA-N	No	4.4	343.226	0
7961	BROMOBENZENE	C11036		C6H5Br	C1=CC=C(C=C1)Br	QARVLSVVCXYDNA-UHFFFAOYSA-N	No	3	155.957	0
433941	2-Iminothiolane			C4H7NS	C1CC(=N)SC1	CNHYKKNIIGEXAY-UHFFFAOYSA-N	No	0.8	101.03	0
62706165	Macrocycle			C24H30N6O4S2	CCC(C)C1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C(C)CC	LGAILEFNHXWAJP-BMEPFDOTSA-N	No	3.7	530.177	0
169462	Pregnan-20-one			C21H34O	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	RSRDWHPVTMQUGZ-OZIWPBGVSA-N	No	6.6	302.261	0
13136	Calcium citrate			C12H10Ca3O14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]	FNAQSUUGMSOBHW-UHFFFAOYSA-H	Yes	NA	497.895	0
9919153	Ghrp-6			C46H56N12O6	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N	WZHKXNSOCOQYQX-FUAFALNISA-N	No	1.9	872.445	0
32801	ANDROSTANE-3,17-DIOL			C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-CAHXEBCQSA-N	No	4.2	292.24	0
92748	Allotetrahydrocortisol		HMDB0000526	C21H34O5	CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O	AODPIQQILQLWGS-FDSHTENPSA-N	No	2.5	366.241	0
16132430	Amlintide			C165H261N51O55S2	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(C)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5)C(C)O)C)C(C)O)CC(=O)N)NC(=O)C(CCCCN)N	PLOPBXQQPZYQFA-AXPWDRQUSA-N	No	-18.7	3901.867	0
33497	Torpedo			C11H13Cl2N3O4	CC1=CC(=C(C(=C1)[N+](=O)[O-])N(CCCl)CCCl)[N+](=O)[O-]	XKUWFOYPQIVFMM-UHFFFAOYSA-N	No	4.2	321.028	0
688468	UNII-5Z64M7W0JM			C17H21NO4	CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O	LSLYOANBFKQKPT-DIFFPNOSSA-N	No	2	303.147	0
119259	Dexsotalol			C12H20N2O3S	CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	ZBMZVLHSJCTVON-GFCCVEGCSA-N	No	0.2	272.119	0
193475	gamma-Glutamyl phosphate	C03287	HMDB0001228	C5H10NO7P	C(CC(=O)OP(=O)(O)O)C(C(=O)O)N	PJRXVIJAERNUIP-VKHMYHEASA-N	No	-5	227.019	0
32838	GUANIDINIUM			CH6N3+	C(=[NH2+])(N)N	ZRALSGWEFCBTJO-UHFFFAOYSA-O	No	-1.3	60.056	1
167441	Cephapirin benzathine	D07637		C50H54N8O12S4	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O.CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2	JAHKOXGROZNHHG-RACYMRPCSA-N	Yes	NA	1086.274	0
5355457	Barium			Ba	[Ba]	DSAJWYNOEDNPEQ-UHFFFAOYSA-N	No	NA	137.905	0
147569	8-Chloroadenosine			C10H12ClN5O4	C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)CO)O)O)Cl	MHDPPLULTMGBSI-UUOKFMHZSA-N	No	-0.1	301.058	0
72165	89565-68-4			C17H20N2O2	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43	ZNRGQMMCGHDTEI-RYUDHWBXSA-N	No	3.8	284.152	0
65628	Bendamustine	D07501		C16H21Cl2N3O2	CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O	YTKUWDBFDASYHO-UHFFFAOYSA-N	No	2.9	357.101	0
23668834	Penicillin G sodium	D05408		C16H17N2NaO4S	CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.[Na+]	FCPVYOBCFFNJFS-LQDWTQKMSA-M	Yes	NA	356.081	0
125409	BETA-D-XYLOPYRANOSE	C02096		C5H10O5	C1C(C(C(C(O1)O)O)O)O	SRBFZHDQGSBBOR-KKQCNMDGSA-N	No	-2.5	150.053	0
72125	Aprosulate Sodium			C27H34N2Na16O70S16	C(CNC(=O)C(C(C(C(COS(=O)(=O)[O-])OS(=O)(=O)[O-])OC1C(C(C(C(O1)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])CNC(=O)C(C(C(C(COS(=O)(=O)[O-])OS(=O)(=O)[O-])OC2C(C(C(C(O2)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	CXKOATPJKFZCEL-HPXJARCXSA-A	Yes	NA	2385.306	0
25803	Febarbamate	D07275		C20H27N3O6	CCCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N	QHZQILHUJDRDAI-UHFFFAOYSA-N	No	2.3	405.19	0
6094	4-Deoxypyridoxine			C8H11NO2	CC1=C(C(=NC=C1CO)C)O	KKOWAYISKWGDBG-UHFFFAOYSA-N	No	-0.1	153.079	0
160154	Apovincaminic acid			C20H22N2O2	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)O	ZFCQLDAGNBFMJQ-QUCCMNQESA-N	No	1.1	322.168	0
10285124	Merck A			C61H81N7O9S	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)NCCCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)NC(=O)C(CC5=CC=CC=C5)CC(C(CC6=CC=CC=C6)NC(=O)OC(C)(C)C)O	IEULMAYACOSTJL-SSPFVPRISA-N	No	8.6	1087.582	0
443955	vinpocetine	D01371		C22H26N2O2	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC	DDNCQMVWWZOMLN-IRLDBZIGSA-N	No	4.1	350.199	0
68952040	metoprolol propranolol			C31H46N2O5	CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	SPQSVCIEFFRMNX-UHFFFAOYSA-N	Yes	NA	526.341	0
5364901	2-Furanyl radical			C4H3O	C1=CO[C]=C1	FHTSIFHJYGMMMD-UHFFFAOYSA-N	No	1.3	67.018	0
444005	sarpogrelate hydrochloride	D01624		C24H32ClNO6	CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O.Cl	POQBIDFFYCYHOB-UHFFFAOYSA-N	Yes	NA	465.192	0
69669904	SCHEMBL844666			C15H20O6	CC(=C)C(=O)OCC(CC(=C)C(=O)OC)OC(=O)C(=C)C	VEXVJIGWJAAQSJ-UHFFFAOYSA-N	No	2.8	296.126	0
69746722	nitrobenzyl-6-thioinosine			C17H17N5O6S	C1=CC=C(C=C1)CC2(C(C(C(O2)CO)O)([N+](=O)[O-])O)N3C=NC4=C3NC=NC4=S	YRDGIFPBFBQFND-MCPWVCTESA-N	No	-0.1	419.09	0
69621045	CYTARABINE HYDROCHLORIDE			C9H14ClN3O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.Cl	KCURWTAZOZXKSJ-QFSSJCHDSA-N	Yes	NA	279.062	0
69649162	Sibutramine hydrochloride			C17H29Cl2NO	[H+].CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C.O.[Cl-]	KFNNPQDSPLWLCX-UHFFFAOYSA-N	Yes	NA	333.163	0
69718063	20-HYDROXYECDYSONE			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-UWZSVDBBSA-N	No	0.5	480.309	0
69911550	aniline hydrofluoride			C6H8FN	C1=CC=C(C=C1)N.F	FMKDDEABMQRAKW-UHFFFAOYSA-N	Yes	NA	113.064	0
69897601	Brucine dihydrate			C23H30N2O6	COC1=C(C=C2C(=C1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5)OC.O.O	VWLBJWIPYIYRBM-FIMIILAWSA-N	Yes	NA	430.21	0
69691104	carbacyclin			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	XZFRIPGNUQRGPI-NZVXWUAVSA-N	No	3.2	350.246	0
69733950	ACMC-20mq9g			C18H26O3	CCCCC(CC)COC(=O)C=CC1=CC=CC=C1OC	DNTJDROCIFPJFX-UHFFFAOYSA-N	No	5.3	290.188	0
69963881	LB-30057			C26H31N5O3S	CN(C1CCCC1)C(=O)C(CC2=CC=C(C=C2)C(=NN)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3	ZPDICRPCOSQEDS-DEOSSOPVSA-N	No	3.7	493.215	0
69820681	ssr182289a			C30H34ClF2N5O4S	CC(=O)NC1=C(C=CC=C1S(=O)(=O)NC(CCCC2=NC=C(C=C2)N)C(=O)N3CCC(=C(F)F)CC3)C4=CC=CC=C4.Cl	JOWCHVSUAJPEIA-SNYZSRNZSA-N	Yes	NA	633.199	0
69643318	UNII-S6M3YBG8QA			C12H24O6	CC1OC(OC(O1)C)C.CC1OC(OC(O1)C)C	HZNQDVRGURVIGV-UHFFFAOYSA-N	Yes	NA	264.157	0
69944058	Fluasterone			C19H27FO	CC12CCCCC1=CCC3C2CCC4(C3CC(C4=O)F)C	VHZXNQKVFDBFIK-DTCRIMCDSA-N	No	5.1	290.205	0
69620381	1374107-54-6			C19H19FN2O2	CNC1=CC=C(C=C1)C2=NC3=C(C=C2)C=C(C=C3)OCC(CF)O	QXGZMQJLUUBGMN-UHFFFAOYSA-N	No	3.5	326.143	0
70171948	SCHEMBL7719422			C21H26O7	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O	CRJNGEKDRAXYDN-QUIYGKKVSA-N	No	1.9	390.168	0
70020156	SCHEMBL7201853			C21H28O8	CC(CC1CCC2=CC(=C(C(=C2O1)CC(C)C(=O)O)CC(C)C(=O)O)O)C(=O)O	PSQZZNOVMFUFKX-UHFFFAOYSA-N	No	3.1	408.178	0
70232944	SCHEMBL7937523			C13H27NO2	CCC1(CC(CC(N1O)(CC)CC)O)CC	FDJBJRFXYCNSMO-UHFFFAOYSA-N	No	3	229.204	0
70400956	SCHEMBL10599439			C15H21N5O3	CC1C(C(C(O1)N2C=NC3=C2N=CN=C3NC4CCCC4)O)O	RGIGEXFJZVCYJT-QPNWHGLRSA-N	No	1.4	319.164	0
70231210	NA			C26H29NO	CC=C(C1=CC=CC=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCN(C)C	ZUYYHGZZDGEAHU-UHFFFAOYSA-N	No	6.6	371.225	0
70222654	93673-83-7			C15H10FN3O3	C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)N=C(N3)NC(=O)O)F	ODRYRTBTVCRTPL-UHFFFAOYSA-N	No	2.6	299.071	0
70257303	SCHEMBL8023874			C12H16N2O	C1CC2CCN3C(C2C=C1)C=NCC3=O	MIZQWQIZQHSXOH-UHFFFAOYSA-N	No	1	204.126	0
70328422	Isoquinoline, 1,4-dimethoxy-			C11H11NO2	COC1=CN=C(C2=CC=CC=C21)OC	VKJSHEIANUZULZ-UHFFFAOYSA-N	No	2.4	189.079	0
70231734	SCHEMBL7931916			C9H6N2S	C1=CC=C2C(=C1)N=CC(S2)C#N	WBPPAOPDARJYSD-UHFFFAOYSA-N	No	1.7	174.025	0
70232869	4-nitrophenol, potassium salt			C6H5KNO3	C1=CC(=CC=C1[N+](=O)[O-])O.[K]	TVOGBZCPDVXFQL-UHFFFAOYSA-N	Yes	NA	177.991	0
70105374	Pitavastatin Lactone			C25H22FNO3	C1CC1C2=NC3=CC=CC=C3C(=C2C=CC4CC(CC(=O)O4)O)C5=CC=C(C=C5)F	XJVKVAFYQRWVAJ-UHFFFAOYSA-N	No	4.3	403.158	0
70441016	2-Phenylethylamine hydrobromide			C8H12BrN	C1=CC=C(C=C1)CCN.Br	IRAGENYJMTVCCV-UHFFFAOYSA-N	Yes	NA	201.015	0
70470286	acemetacin monohydrate			C21H20ClNO7	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O.O	MGNIRUOHDSZELI-UHFFFAOYSA-N	Yes	NA	433.093	0
70139074	Loracarbef monohydrate			C16H22ClN3O7	C1CC(=C(N2C1C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl.O.O.O	IWFFZYMGRJCRNO-DFUZNFKFSA-N	Yes	NA	403.115	0
70435436	LY-150310			C13H15N3O3	C1CC(C2=CC=CC=C2C1)N3C=CN=C3.[N+](=O)(O)[O-]	MWDYMMIYBWOXHP-UHFFFAOYSA-N	Yes	NA	261.111	0
70083296	IRJCUGKXTJOKJJ-UHFFFAOYSA-N			C15H19N5O4	C1CN(C(=O)C1NC(=O)NCCC(=O)O)C2=CC=C(C=C2)C=NN	IRJCUGKXTJOKJJ-UHFFFAOYSA-N	No	-0.5	333.144	0
70346044	Ro 32-0432 hydrochloride			C28H29ClN4O2	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5CC(CCN5C6=CC=CC=C64)CN(C)C.Cl	HSPRASOZRZDELU-LMOVPXPDSA-N	Yes	NA	488.198	0
70407084	Bisphenol A disulfate			C15H16O8S2	CC(C)(C1=CC=C(C=C1)OS(=O)(=O)O)C2=CC=C(C=C2)OS(=O)(=O)O	CFNHGEFYZSZOMZ-UHFFFAOYSA-N	No	2.8	388.029	0
70005079	Methylcladinoside			C9H18O4	CC1C(C(CC(O1)OC)(C)OC)O	ZXFXXCUAVWXSCJ-XAVMHZPKSA-N	No	0.1	190.121	0
70481745	S-BIOALLETHRIN			C19H26O3	CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C	ZCVAOQKBXKSDMS-WIHSUSGWSA-N	No	4.8	302.188	0
70214979	SCHEMBL7877746			C15H11F3N2O3	C1=CC(=CC=C1C(=O)O)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	PJBGEEKCEHAFAH-UHFFFAOYSA-N	No	3.7	324.072	0
70681413	CHEMBL2023595			C19H21N3O5S	COC1=CC(=CC(=C1OC)OC)C2N(C(=O)CCS2)NC(=O)C3=CC=NC=C3	STYDLPDAEWZNRL-UHFFFAOYSA-N	No	1.7	403.12	0
70644100	CHEMBL2018078			C23H30N6O5S	CCOC(=O)NCCNC1=NC(=C(C(=N1)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3)C	YEIPXQFUIIMNHZ-LRHNDGHRSA-N	No	2.5	502.2	0
70685627	CHEMBL2023594			C17H17N3O3S	COC1=CC=C(C=C1)C2N(C(=O)CCS2)NC(=O)C3=CC=NC=C3	ZKGLYYZUZXSAGC-UHFFFAOYSA-N	No	1.8	343.099	0
70685625	CHEMBL2023589			C17H17N3O2S	CC1=CC=CC=C1C2N(C(=O)CCS2)NC(=O)C3=CC=NC=C3	QELVHGUPPXFSHA-UHFFFAOYSA-N	No	2.2	327.104	0
70685626	CHEMBL2023591			C17H17N3O2S	CC1=CC=C(C=C1)C2N(C(=O)CCS2)NC(=O)C3=CC=NC=C3	VNAYOYNZUITWFM-UHFFFAOYSA-N	No	2.2	327.104	0
70689852	CHEMBL2024178			C16H14ClN3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=CC=C3Cl	UDVDGTFMGUNITN-UHFFFAOYSA-N	No	2.4	347.05	0
70696136	CHEMBL2023600			C18H20N4O2S	CN(C)C1=CC=C(C=C1)C2N(C(=O)CCS2)NC(=O)C3=CC=NC=C3	QQDFVVYYUZHBIJ-UHFFFAOYSA-N	No	1.9	356.131	0
70696169	CHEMBL2024182			C16H14FN3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=CC=C3F	HJLPYRXTPWAKTR-UHFFFAOYSA-N	No	1.9	331.079	0
70681242	CHEMBL2018052			C18H19ClN4O4	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=CC4=CC=CC=C4O3)O)O)CO	CEPRBSGOVWFNDS-IDMWTJEOSA-N	No	2.3	390.109	0
70687775	CHEMBL2023601			C19H21N3O2S	CC(C)C1=CC=C(C=C1)C2N(C(=O)CCS2)NC(=O)C3=CC=NC=C3	PHONIEHIUTYPDE-UHFFFAOYSA-N	No	2.9	355.135	0
70691966	CHEMBL2023599			C16H15N3O3S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=C(C=C3)O	AIUPJWZQSJTDQE-UHFFFAOYSA-N	No	1.4	329.083	0
70683526	CHEMBL2023593			C17H17N3O3S	COC1=CC=CC(=C1)C2N(C(=O)CCS2)NC(=O)C3=CC=NC=C3	KSBXMMKCVQNLGZ-UHFFFAOYSA-N	No	1.8	343.099	0
70643938	CHEMBL2018079			C25H35N7O4S	CC1=C(C(=NC(=N1)NCCNC(=O)NC(C)(C)C)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	UHJLYYNMWNGHHC-FCNFAXOHSA-N	No	2.6	529.247	0
70687774	CHEMBL2023596			C17H17N3O4S	COC1=C(C=CC(=C1)C2N(C(=O)CCS2)NC(=O)C3=CC=NC=C3)O	GTKREXUJDLLNJG-UHFFFAOYSA-N	No	1.4	359.094	0
70681437	CHEMBL2024176			C16H14N4O4S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC(=CC=C3)[N+](=O)[O-]	WCCITLUSCHHEBI-UHFFFAOYSA-N	No	1.6	358.074	0
70693827	CHEMBL2018072			C23H29N5O3S	CC1=C(C(=NC(=N1)NCC2CCC2)NC3CC(C(C3O)O)CO)C4=NC5=CC=CC=C5S4	XFWQWCTYZPFUSG-FCNFAXOHSA-N	No	3.7	455.199	0
70840419	SCHEMBL13116149			C30H27F3N8O3	CCN1CCC(C(C1)F)NC2=NNC3=NC=CC(=C32)OC4=C(C=C(C=C4)NC(=O)C5=CC=NN(C5=O)C6=CC=C(C=C6)F)F	NOFKOGDJJKXTLW-UHFFFAOYSA-N	No	4	604.216	0
70681438	CHEMBL2024185			C17H14F3N3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=CC=C3C(F)(F)F	QRKKMJDKKIBVDK-UHFFFAOYSA-N	No	2.7	381.076	0
70679037	Selenodiglutathione			C20H30N6O12S2Se-2	C(CC(=O)NC(CS[Se]SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])C(=O)NCC(=O)[O-])C(C(=O)[O-])[NH3+]	GJEZZQVPWMCGSB-BJDJZHNGSA-L	No	NA	690.053	-2
70678590	cyanocobalamin			C63H88CoN14O14P-3	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co]	ILZDURAAGGSKOQ-WZHZPDAFSA-L	Yes	NA	1354.567	-3
70694036	CHEMBL2024186			C17H14F3N3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC(=CC=C3)C(F)(F)F	JVMIYXJOXGGZLI-UHFFFAOYSA-N	No	2.7	381.076	0
70696135	CHEMBL2023598			C16H15N3O3S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC(=CC=C3)O	LKTBXCBHCUKSKA-UHFFFAOYSA-N	No	1.4	329.083	0
70683524	CHEMBL2023588			C16H15N3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=CC=C3	JRTIJMMIVSXZPT-UHFFFAOYSA-N	No	1.8	313.088	0
70687581	CHEMBL2018180			C21H28N6O5S2	CC1=C(C(=NC(=N1)NCCNS(=O)(=O)C)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	LFIFSNWJXGKGTL-FOZNTRSISA-N	No	1.5	508.156	0
70683525	CHEMBL2023590			C17H17N3O2S	CC1=CC=CC(=C1)C2N(C(=O)CCS2)NC(=O)C3=CC=NC=C3	GQYAJZRLPSUGJX-UHFFFAOYSA-N	No	2.2	327.104	0
70683557	CHEMBL2024181			C16H14BrN3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=C(C=C3)Br	RIZFUYUNRNEJBL-UHFFFAOYSA-N	No	2.5	390.999	0
70695960	CHEMBL2018186			C21H24F3N5O3S	CC1=C(C(=NC(=N1)NC(C)C(F)(F)F)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3	KHKOOFLGCPKJFR-VJMIKKNNSA-N	No	4	483.155	0
70694010	CHEMBL2023597			C16H15N3O3S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=CC=C3O	HENNITPCOYGRQZ-UHFFFAOYSA-N	No	1.4	329.083	0
70696168	CHEMBL2024175			C16H14N4O4S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=CC=C3[N+](=O)[O-]	YLNHKGIMRJLYGQ-UHFFFAOYSA-N	No	1.6	358.074	0
70692006	CHEMBL2024177			C16H14N4O4S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=C(C=C3)[N+](=O)[O-]	HXIDYKBVCYFFPG-UHFFFAOYSA-N	No	1.6	358.074	0
70685661	CHEMBL2024179			C16H14ClN3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=C(C=C3)Cl	VQRDRSRHRRNJGC-UHFFFAOYSA-N	No	2.4	347.05	0
70691965	CHEMBL2023592			C17H17N3O3S	COC1=CC=CC=C1C2N(C(=O)CCS2)NC(=O)C3=CC=NC=C3	BQOMLZVTHYMJPX-UHFFFAOYSA-N	No	1.8	343.099	0
70694035	CHEMBL2024183			C16H14FN3O2S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC(=CC=C3)F	NTCJSRSECLBXAF-UHFFFAOYSA-N	No	1.9	331.079	0
70685432	CHEMBL2018051			C18H20ClN5O3	C1C(C(C(C1NC2=C(C(=NC(=N2)N)Cl)C3=CC4=CC=CC=C4N3)O)O)CO	RYQISUOTZPWQGQ-VHIFSBLJSA-N	No	2	389.125	0
70702327	acarbose			C25H43NO18	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	XUFXOAAUWZOOIT-UHPDASJWSA-N	No	-8.5	645.248	0
70691395	quinine sulfate			C20H26N2O6S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O	AKYHKWQPZHDOBW-QMJAHCIASA-N	Yes	NA	422.151	0
70685119	Cefonicid monosodium			C18H17N6NaO8S3	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)O)C(=O)[O-])CSC4=NN=NN4CS(=O)(=O)O.[Na+]	WZTUULPOBSTZKR-CFOLLTDRSA-M	Yes	NA	564.017	0
70689311	HYDROXOCOBALAMIN			C62H90CoN13O15P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]	DQOCFCZRZOAIBN-WZHZPDAFSA-L	Yes	NA	1346.575	0
70691324	MK-0991			C54H92N10O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O	AQCCMGSEGRTYBC-IDXHXVSTSA-N	Yes	NA	1152.664	0
70788954	Natriumglutaminat			C5H8NNaO4	C(CC(=O)[O-])C(C(=O)[O-])[NH3+].[Na+]	LPUQAYUQRXPFSQ-DFWYDOINSA-M	Yes	NA	169.035	0
70697623	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-FKHWODAVSA-N	No	0.3	645.315	0
70683014	Triletide			C27H31N5O5	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CN=CN3)C(=O)OC	ZHAGGRWTJXROKV-SMIHKQSGSA-N	No	2.3	505.233	0
70788982	Signifor			C66H80N12O17	C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN.C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O	NEEFMPSSNFRRNC-HQUONIRXSA-N	Yes	NA	1312.576	0
70700216	Bardoxolone methyl			C32H43NO4	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C	WPTTVJLTNAWYAO-FUARBKCBSA-N	No	6.7	505.319	0
70820751	GS-5885			C49H54F2N8O6	CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)C9C1CCC(C1)N9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	VRTWBAAJJOHBQU-LWDALTILSA-N	No	7.4	888.413	0
70691332	CHEMBL2096742			C54H71N15O9	CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C	GGYWLZFXFKFWKL-GLWNXGLNSA-N	No	1.3	1073.556	0
70687322	UNII-U3C8E5BWKR			C20H26N2O7S	CS(=O)(=O)O.C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54.O	QTFFGPOXNNGTGZ-GFUUJVMUSA-N	Yes	NA	438.146	0
70789201	Telithromycin		HMDB0015111	C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-RMNISARHSA-N	No	4.2	811.473	0
70685092	Eliglustat tartrate			C27H42N2O10	CCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O.C(C(C(=O)O)O)(C(=O)O)O	VNGQLUTVKDPUJS-AQHBPOCSSA-N	Yes	NA	554.284	0
70789202	Colistimethate			C58H105N16O28S5-5	CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(C)O	BSSIRFLGSWHWDE-UHFFFAOYSA-I	No	-17.1	1633.589	-5
70697640	PERFOSFAMIDE			C7H15Cl2N2O4P	C1COP(=O)(NC1OO)N(CCCl)CCCl	VPAWVRUHMJVRHU-HYORBCNSSA-N	No	0.3	292.015	0
70697274	CHEMBL2079586			C16H20FNO2	CN1C2CCC1C(C(C2)C3=CC=C(C=C3)F)C(=O)OC	QUSLQENMLDRCTO-TUVASFSCSA-N	No	2.7	277.148	0
70689318	Vapreotide			C57H70N12O9S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N	SWXOGPJRIDTIRL-KTJGOPLGSA-N	No	3.6	1130.483	0
70702317	Rebaudioside A			C44H70O23	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O	HELXLJCILKEWJH-RSRGRRBFSA-N	No	-2.8	966.431	0
70789200	Dirithromycin		HMDB0015089	C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-PBIGORBISA-N	No	4.2	834.545	0
70693519	1042385-75-0	D10514		C24H27ClFN5O3	COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4.O	BSPLGGCPNTZPIH-IPZCTEOASA-N	Yes	NA	487.179	0
70639872	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-CAYOSERRSA-N	No	7.3	628.304	0
70697627	Teverelix			C74H100ClN15O14	CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C	NOENHWMKHNSHGX-IZOOSHNJSA-N	No	4.5	1457.726	0
70683063	serofendic acid B			C21H34O4S	CC12CCCC(C1CCC34C2CC(CC3)C(C4O)CS(=O)C)(C)C(=O)O	RSTMEZAVUUMLEO-DALYSIRASA-N	No	3.3	382.218	0
70685132	Rimiterol Hydrobromide			C12H18BrNO3	C1CCNC(C1)C(C2=CC(=C(C=C2)O)O)O.Br	QPYZEEKXUYXZBK-PKKHVXKMSA-N	Yes	NA	303.047	0
70702335	Xylobiose			C10H18O9	C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O	LGQKSQQRKHFMLI-MJKVPKAKSA-N	No	-4	282.095	0
70680623	alpha-Solamarine			C45H73NO16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	QCTMYNGDIBTNSK-AQZQQWEISA-N	No	1.1	883.493	0
70684199	CP-71362			C53H80N8O11	CC(C)CC(CC(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)O.CC(=O)O	WGDILOYEDSEMIJ-MIWMOQLASA-N	Yes	NA	1004.595	0
70679118	Dihydrodigoxin			C41H66O14	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8CC(=O)OC8)O)C)O)C)C)C)O)O	QYVJGQUFXQMOOE-WAFGNDRNSA-N	No	1.8	782.445	0
70685494	Manassantin B1			C41H50O11	CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC(=C(C=C3)OC)OC)O)O)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C	BHSIFEWQADUTCG-FZBBBUCASA-N	No	6.5	718.335	0
70678885	lipoxin B4			C20H31O5-	CCCCCC(C(C=CC=CC=CC=CC(CCCC(=O)[O-])O)O)O	UXVRTOKOJOMENI-WLPVFMORSA-M	No	3.7	351.217	-1
70681618	SB649868			C26H24FN3O3S	CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCCC3CNC(=O)C4=C5C=COC5=CC=C4	ZJXIUGNEAIHSBI-UHFFFAOYSA-N	No	5.2	477.152	0
70969900	Ab-chminaca, (+/-)-			C20H28N4O2	CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3	KJNZIEGLNLCWTQ-UHFFFAOYSA-N	No	3.8	356.221	0
70678896	Lipiarmicin			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-KFGPIHIUSA-N	No	6.4	1056.425	0
70687305	SORBITAN MONOPALMITATE			C22H42O6	CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O	IYFATESGLOUGBX-NDUCAMMLSA-N	No	5.8	402.298	0
70698112	Thiocoraline			C48H56N10O12S6	CN1C2CSSCC(C(=O)N(C(C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CSC)C)N(C(=O)CNC(=O)C(CSC(=O)C(N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C	UPGGKUQISSWRJJ-XLTUSUNSSA-N	No	3.2	1156.24	0
70678853	Lorcaserin hydrochloride hemihydrate			C22H32Cl4N2O	CC1CNCCC2=C1C=C(C=C2)Cl.CC1CNCCC2=C1C=C(C=C2)Cl.O.Cl.Cl	WRZCAWKMTLRWPR-VSODYHHCSA-N	Yes	NA	482.124	0
70695676	Umespirone			C28H40N4O5	CCCCN1C(=O)C2C(=O)N(C(=O)C(C1=O)C2(C)C)CCCCN3CCN(CC3)C4=CC=CC=C4OC	BXNRTMZZILHVNJ-ZRZAMGCNSA-N	No	3.4	512.3	0
70695628	Oligomycin D			C44H72O11	CCC1CCC2C(C(CC3(O2)CCC(C(O3)CC(C)O)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	LVWVMRBMGDJZLM-HPICXUNBSA-N	No	6.6	776.507	0
70685125	Calcium laevulate			C10H16CaO7	CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].O.[Ca+2]	VPHDLUWYYKTYFR-UHFFFAOYSA-L	Yes	NA	288.052	0
70700268	Obatoclax			C21H23N3O4S	CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C.CS(=O)(=O)O	ZVAGBRFUYHSUHA-UHFFFAOYSA-N	Yes	NA	413.141	0
70685091	Bicozamycin			C12H18N2O7	CC(CO)(C(C12C(=O)NC(C(=C)CCO1)(C(=O)N2)O)O)O	WOUDXEYYJPOSNE-ZZKLTDFHSA-N	No	-2.9	302.111	0
70678793	deoxymethyl-SA			C17H37NO	CCCCCCCCCCCCCCCC(CN)O	UGVBFHUWZNNKIK-QGZVFWFLSA-N	No	6.4	271.288	0
70680624	artemisone			C19H31NO6S	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)N5CCS(=O)(=O)CC5)C	FDMUNKXWYMSZIR-SPNLEEAWSA-N	No	2.4	401.187	0
70814816	aloin			C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-UWPMWSTJSA-N	No	-0.1	418.126	0
70698181	Maysin			C27H28O14	CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O	GKLSYIMLZDYQBJ-CGOKOBCESA-N	No	-0.3	576.148	0
70678529	Aquacobalamin			C62H91CoN13O15P-	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH3+].[Co]	ITFLMCXLENHUAD-WZHZPDAFSA-M	Yes	NA	1347.583	-1
70687264	Furazlocillin			C25H26N6O8S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)N4CCN(C4=O)N=CC5=CC=CO5)C(=O)O)C	YSUBQYRZZFVMTL-POZGNOPESA-N	No	0.9	570.153	0
70678672	Butirosin B			C21H45N5O12+4	C1C(C(C(C(C1NC(=O)C(CC[NH3+])O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)C[NH3+])O)O)[NH3+])[NH3+]	XEQLFNPSYWZPOW-HBYCGHPUSA-R	No	-7.3	559.306	4
70687267	KR 339 [German]			C21H31NO2	CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C3=CC=CC=C3	BDNMABJZSXTKAQ-VCPDFFEISA-N	No	4.7	329.235	0
70693527	Semduramicin			C45H76O16	CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)O)OC)C)O)C)C)OC7CCC(C(O7)C)OC)(C)O)C	WINSLRIENGBHSH-PQHVIVABSA-N	No	3.8	872.513	0
70693538	Mirincamycin			C19H35ClN2O5S	CCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	UFFIWDQGZCWMIU-YZHOQDRMSA-N	No	2.7	438.196	0
70702333	Cellopentaose			C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O	FTNIPWXXIGNQQF-NDQOEGHLSA-N	No	-11.2	828.275	0
70684541	Acovenoside A			C30H46O9	CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)O)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)O	DKYDBQQIQAPGMH-FMADSCLGSA-N	No	1.1	550.314	0
70698029	Ponicidin			C20H26O6	CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C	WHRDRHNMTIXZNY-OSMZMOMSSA-N	No	0.6	362.173	0
71433465	o-(2-fluoroethyl)-l-tyrosine			C11H14FNO3	C1=CC(=C(C=C1O)CCF)CC(C(=O)O)N	BCEXKJIMKHSKPP-JTQLQIEISA-N	No	-1.2	227.096	0
71356554	252663-74-4			C8H16N2O4	CC(C)C(C(=O)O)NCC(C(=O)N)O	HNLUIEVSTYRKNY-GDVGLLTNSA-N	No	-3.2	204.111	0
71495232	alpha-DDB-FNC			C28H25FN6O13	COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC5C(C(OC5(CO)N=[N+]=[N-])N6C=CC(=NC6=O)N)F)OC)OCO4)OCO2	QSITVDTVKMJTAB-ZGQHXOITSA-N	No	1.9	672.146	0
71336656	Silane, dimethyl(tetrahydro-2H-pyran-2-yl)-			C7H16OSi	C[SiH](C)C1CCCCO1	IIMWJFDEEDAGFR-UHFFFAOYSA-N	No	NA	144.097	0
71254591	SCHEMBL14690730			C20H32O4	CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O	MRBLTWPEPGRXQN-JBLSVGKOSA-N	No	3.4	336.23	0
71434319	CTK8G2931			C22H32O5	CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)O)O)O)O	IKFAUGXNBOBQDM-QHAWAJNXSA-N	No	3.1	376.225	0
71327220	90133-99-6			C25H30N2	CCCCN(CCCC)C1=CC2=C(C=C1)C=C(C=C2)C=CC3=CC=NC=C3	NWAAWIWTJGZHJM-UHFFFAOYSA-N	No	7	358.241	0
71437203	CTK8I3650			C9H14O2	CC1CC(=O)C(=C(C)C)C1O	OTDORFDLNONSHW-UHFFFAOYSA-N	No	1.1	154.099	0
71366821	500888-38-0			C12H16I2N2O3	CCN(CC)CCOC1=C(C=C(C=C1I)[N+](=O)[O-])I	MUMQVDOLWUGPNB-UHFFFAOYSA-N	No	3.8	489.925	0
71433913	4-oxofenretinide			C26H31NO3	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C	NZVOGZATHCUFRC-UHFFFAOYSA-N	No	5.8	405.23	0
71375930	654083-83-7			C22H23NO	C1CN2CCC1C(=CCOC3=CC4=C(C=C3)C5=CC=CC=C5C4)C2	VVZXRJARBWKUDG-UHFFFAOYSA-N	No	3.8	317.178	0
71474915	[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl morpholine-4-carboxylate			C15H20N6O6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)N3CCOCC3)N=[N+]=[N-]	YRKCIYGGZBWXPY-QJPTWQEYSA-N	No	0.3	380.144	0
71251711	SCHEMBL14686199			C22H24O12	COC1=C(C=C(C=C1)C2C(CC3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O	PSOMCIRLFFROES-SFORVHFPSA-N	No	0.2	480.127	0
71350061	173313-35-4			C21H17O3P	CP(=O)(OC1=CC=CC2=CC=CC=C21)OC3=CC=CC4=CC=CC=C43	BDHGNMFWLBZXEM-UHFFFAOYSA-N	No	5.6	348.092	0
71090299	1190197-97-7			C43H79NO2	CCCCCC=CCC=CCCCCCCCCC1(OCC(O1)CCN(C)C)CCCCCCCCC=CCC=CCCCCC	LRFJOIPOPUJUMI-UHFFFAOYSA-N	No	15.7	641.611	0
71401759	77145-66-5			C61H114O6	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	MAWRDGRSFXIWKV-UHFFFAOYSA-N	No	25.5	942.862	0
71349642	3-(2,4-Dinitrophenyl)prop-2-enal			C9H6N2O5	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C=CC=O	NOFZQFGFJQQHKH-UHFFFAOYSA-N	No	1.5	222.028	0
71021573	SCHEMBL13891609			C21H23N3O6S2	CC1=NSC(=N1)NC(=O)C2=CC(=CC(=C2)OC(C)COC)OC3=CC=C(C=C3)S(=O)(=O)C	NXWJQVBBXSGVOG-UHFFFAOYSA-N	No	3.3	477.103	0
71306413	1235859-13-8			C21H20FN5O2	C1C(CC2C1C2NCC3=NC4=C(C=C3)C=C(C=C4)F)C5=NC=C(C=N5)C(=O)NO	YUARZLJFVKGLFC-UHFFFAOYSA-N	No	1.4	393.16	0
71456478	1H-1,2,3-Triazole, 5-(1-cyclohexen-1-yl)-			C8H11N3	C1CCC(=CC1)C2=NNN=C2	RDKYXLJVHRWIIA-UHFFFAOYSA-N	No	1.4	149.095	0
71433862	SCHEMBL2201664			C23H13F9N4O3S	COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F	HQFNFOOGGLSBBT-UHFFFAOYSA-N	No	6.6	596.056	0
71438140	CTK8J0134			C26H32O7	CC(=C)C(CCC(C)(C)O)CC1=C(C=C(C(=C1O)C(=O)C=CC2=C(C=C(C=C2)O)O)OC)O	YXLKVASXUULQJH-UHFFFAOYSA-N	No	5.2	456.215	0
71427352	918404-67-8			C12H4Br6O2	C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C(=C2Br)O)Br)Br	XBMXJJKKPYEAJM-UHFFFAOYSA-N	No	7.2	659.525	0
71458556	CHEMBL2158686			C20H35NO2	CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COC)N	YEYZALQTJCVXIJ-HXUWFJFHSA-N	No	4.7	321.267	0
71473686	1,3,5,7-Tetrahydroxyxanthon			C13H8O6	C1=C(C=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O	ZLPUZNUPRZMFJJ-UHFFFAOYSA-N	No	2.1	260.032	0
71420980	81416-56-0			C11H12N2O5S	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)OS(=O)(=O)O	CTEXUEWYEUYLCH-UHFFFAOYSA-N	No	-0.1	284.047	0
71363004	N-(1-HYDROXYPROPAN-2-YL)OCTADEC-9-ENAMIDE			C21H41NO2	CCCCCCCCC=CCCCCCCCC(=O)NC(C)CO	IPVYNYWIRWMRHH-UHFFFAOYSA-N	No	6.8	339.314	0
71365691	CTK1G2907			C7H19NO2Si	CCO[SiH](CCCN)OCC	OKHIGGWUISQLMG-UHFFFAOYSA-N	No	NA	177.119	0
71337772	113836-87-6			C16H23NO	CC=CC#CCCC=CC=CC(=O)NCC(C)C	NFFPFDVUIWBNTI-UHFFFAOYSA-N	No	4	245.178	0
71297386	(GlcNAc)2 (Man)3 (Xyl)1			C39H66N2O30	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(CO6)O)O)O)O)NC(=O)C)O	ZMOFNTJDOXHCRX-BIRNKKPFSA-N	No	-12.1	1042.37	0
71240835	SCHEMBL14663387			C26H22O3	C1C2=CC=CC=C2C=C1C3(CC4=CC=CC=C4C3O)CC5=CC=C(C=C5)C(=O)O	COXZEKKBJOWBAG-UHFFFAOYSA-N	No	4.7	382.157	0
71306940	Nesiritide Acetate			C145H248N50O44S4	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CNC=N1)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C2CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CCCNC(=N)N)CC3=CC=CC=C3)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CO)N.CC(=O)O	FJULFJFRGUHITK-INJFIXSDSA-N	Yes	NA	3522.762	0
71316248	N-Methyl-3,4-dihydroxyamphetamine Hydrochloride			C10H16ClNO2	CC(CC1=CC(=C(C=C1)O)O)NC.Cl	RNERSRAHJMXHJF-UHFFFAOYSA-N	Yes	NA	217.087	0
71311649	Fungizone			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-RTEVYFNJSA-N	No	0	923.488	0
71366967	Manganese adenosine triphosphate			C10H12MnN5O13P3-4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Mn]	DOIYGUDPZKLDKT-MCDZGGTQSA-J	Yes	NA	557.902	-4
71312086	Prostaglandin F2			C20H34O5	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	PXGPLTODNUVGFL-GNYNFXKBSA-N	No	2.7	354.241	0
71314913	Rexigen			C16H19Cl2N	CC(CC1=CC=CC=C1)NCC2=CC=CC=C2Cl.Cl	ASTCUURTJCZRSC-ZOWNYOTGSA-N	Yes	NA	295.089	0
71310765	Magnesium formate			C2H2MgO4	C(=O)[O-].C(=O)[O-].[Mg+2]	GMDNUWQNDQDBNQ-UHFFFAOYSA-L	Yes	NA	113.98	0
71463825	Cyclosporine A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-NSJDOISKSA-N	No	7.5	1201.841	0
71308642	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-PKKUKZFLSA-N	No	4.1	874.508	0
71434121	8-bromo-cAMP			C10H10BrN5O6P-	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)[O-]	DVKQVRZMKBDMDH-UUOKFMHZSA-M	No	-1.6	405.955	-1
71306795	cyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-BMGRVWOJSA-N	No	7.5	1201.841	0
71433771	Ceftiofur sodium			C19H16N5NaO7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]	RFLHUYUQCKHUKS-VQZRABBESA-M	Yes	NA	545.011	0
71306797	VANCOMYCIN HYDROCHLORIDE			C66H76Cl3N9O24	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl	LCTORFDMHNKUSG-MPBVRSTOSA-N	Yes	NA	1483.407	0
71308193	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-DJGSNFFDSA-N	No	7.4	396.339	0
71306726	Epirubicin HCl			C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-HWOVUJDOSA-N	Yes	NA	579.151	0
71308794	Filipin			C35H58O11	CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O	IMQSIXYSKPIGPD-NJZBBQJYSA-N	No	3.2	654.398	0
71314929	cis-Clomiphene Hydrochloride			C26H29Cl2NO	CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.Cl	KKBZGZWPJGOGJF-OQKDUQJOSA-N	Yes	NA	441.163	0
71306478	PAMIDRONATE DISODIUM			C3H19NNa2O12P2	C(CN)C(O)(P(=O)(O)O)P(=O)([O-])[O-].O.O.O.O.O.[Na+].[Na+]	CZYWHNTUXNGDGR-UHFFFAOYSA-L	Yes	NA	369.018	0
71301226	Mertansine	C20259		C35H48ClN3O10S	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O	ANZJBCHSOXCCRQ-GCRZMMRQSA-N	No	2.2	737.275	0
71306720	actinomycin D			C62H86N12O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	RJURFGZVJUQBHK-KYWMONIDSA-N	No	3.8	1254.628	0
71300627	UNII-3EUZ070LLN			C34H58Br8N8	C1CNCCN(CCNCCC2=CC=CC1=N2)CC3=CC=C(C=C3)CN4CCNCCC5=NC(=CC=C5)CCNCC4.Br.Br.Br.Br.Br.Br.Br.Br	PTUYNGRETVWEER-UHFFFAOYSA-N	Yes	NA	1217.817	0
71464587	Gadoteric acid			C16H25GdN4O8	C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	GFSTXYOTEVLASN-UHFFFAOYSA-K	Yes	NA	559.091	0
71312097	CGS-21680 hydrochloride hydrate			C23H32ClN7O7	CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O.O.Cl	VIRPCGAECNOLOO-VBQNEDDFSA-N	Yes	NA	553.205	0
71433778	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-AQHKCTBXSA-N	No	5.6	1029.602	0
71300409	Sodium artesunate			C19H27NaO8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)[O-])C.[Na+]	ZISJLHQNEVGTIU-VSPVKKPCSA-M	Yes	NA	406.16	0
71314469	CABAZITAXEL			C45H57NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-VGSBGYIUSA-N	No	2.7	835.378	0
71307087	Ferric oxalate			C6H6Fe2O12	C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.[Fe].[Fe]	NVDVHKFBLMHJIF-UHFFFAOYSA-N	Yes	NA	381.856	0
71308612	Lewis-Y tetrasaccharide			C26H45NO19	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)CO)O)NC(=O)C)O)O)O	SRHNADOZAAWYLV-MVSAILQPSA-N	No	-6.9	675.259	0
71433631	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-QUDKQJQPSA-N	No	3.6	868.566	0
71308580	herbimycin a			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-GEBBTYDASA-N	No	1.8	574.289	0
71307093	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-RREWJJLESA-N	No	2	560.273	0
71300448	Gadoteric acid			C16H24GdN4O8-	C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	GFSTXYOTEVLASN-UHFFFAOYSA-J	Yes	NA	558.084	-1
71296933	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-QIRUTVTNSA-N	No	3.1	298.178	0
71431018	Aluminum oxalate			C6Al2O12-6	C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Al].[Al]	NWPHAJPKUPYXFL-UHFFFAOYSA-H	Yes	NA	317.902	-6
71433917	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-FSPAFBPESA-N	No	4	718.153	0
71463944	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-WGRBOJCUSA-N	No	1.3	784.461	0
71431204	Lysipressin			C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BJFIDCADFRDPIO-MWKWFOLHSA-N	No	-3.9	1055.432	0
71306828	cefpirome sulfate			C22H24N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)O.OS(=O)(=O)[O-]	RKTNPKZEPLCLSF-KYSFMIDTSA-N	Yes	NA	612.077	0
71311849	DAPTOMYCIN			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-FAZHXZQASA-N	No	-5.1	1619.71	0
71308166	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-HHMYAMTESA-N	No	2	280.167	0
71464050	chapso			C32H58N2O8S	CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	GUQQBLRVXOUDTN-NIFJRFCYSA-N	No	1.9	630.391	0
71299257	NEOMYCIN SULFATE			C23H48N6O17S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	OIXVKQDWLFHVGR-ZGBYEKJCSA-N	Yes	NA	712.28	0
71149993	Nebivolol			C22H25F2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O	KOHIRBRYDXPAMZ-ODMAOCJESA-N	No	3	405.175	0
71295846	Caspofungin acetate			C56H96N10O19	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O	OGUJBRYAAJYXQP-GJVNUNEDSA-N	Yes	NA	1212.685	0
71306794	D-Glucuro-3,6-lactone			C6H8O6	C(=O)C(C1C(C(C(=O)O1)O)O)O	UYUXSRADSPPKRZ-LQXMCGDCSA-N	No	-1.8	176.032	0
71056954	Monolupine			C15H20N2O	C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O	FQEQMASDZFXSJI-HDYSRYHKSA-N	No	1.6	244.158	0
71102317	UCN 02			C28H26N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC	PBCZSGKMGDDXIJ-QEOCKCDTSA-N	No	2.7	482.195	0
71307072	Magnesium gluconate			C12H22MgO14	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Mg+2]	CTUVIUYTHWPELF-IYEMJOQQSA-L	Yes	NA	414.086	0
71463900	NEOMYCIN SULFATE			C23H48N6O17S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	OIXVKQDWLFHVGR-VTSVPHRWSA-N	Yes	NA	712.28	0
71307519	Cevimeline hydrochloride hemihydrate			C20H38Cl2N2O3S2	CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl	ZSTLCHCDLIUXJE-MMPAUJBDSA-N	Yes	NA	488.17	0
71296107	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-DZCFMHCPSA-N	No	5.6	1029.602	0
71433878	APELIN-13			C69H111N23O16S	CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCSC)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)N	XXCCRHIAIBQDPX-HYAIPSJSSA-N	No	-7.1	1549.83	0
71308557	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-IRESTULGSA-N	No	2.7	507.262	0
71306809	Sodium feredetate			C10H18FeN2NaO11	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.O.O.[Na+].[Fe+3]	OZRWEJGEGJYWSF-UHFFFAOYSA-J	Yes	NA	421.016	0
71299661	125-67-7			C19H21KO6	CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)[O-])OC2=O)O.[K+]	BGJIAUDTIACQSC-GLDAWBHVSA-M	Yes	NA	384.098	0
71306399	ABP-688			C15H16N2O	CC1=CC=CC(=N1)C#CC2=CC(=NOC)CCC2	CNNZLFXCUQLKOB-ICFOKQHNSA-N	No	2.4	240.126	0
71311162	FERROUS GLUCONATE			C12H28FeO16	C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O.O.O.[Fe]	DLTLQHHLCQRGHU-SYAJEJNSSA-N	Yes	NA	484.073	0
71307055	Retinol acetate			C22H32O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C	QGNJRVVDBSJHIZ-AAROXGBTSA-N	No	6.3	328.24	0
71306790	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-HXCSUVKKSA-N	No	4.2	834.545	0
71299720	CGS 12066B dimaleate			C25H25F3N4O8	CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	HTEVMLYDEWVIQE-LVEZLNDCSA-N	Yes	NA	566.162	0
71300389	112188-16-6			C14H22GdN4O6-	C1CN(CCN(CCN(CC[N-]1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	VXYQJCHCLZZIRW-UHFFFAOYSA-K	Yes	NA	500.078	-1
71300428	milbemycin beta3			C31H42O5	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C(C4=CC(=C(C=C4C(=O)O3)C)O)C)C)C)OC1C	PPMBESPRWFQXDF-KEMGXVBCSA-N	No	7	494.303	0
71312019	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-KFZNZFKNSA-N	No	5.6	1029.602	0
71307575	Solasonine			C45H73NO16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	QCTMYNGDIBTNSK-NJWQQIEESA-N	No	1.1	883.493	0
71308205	geneticin			C20H40N4O10	CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O	BRZYSWJRSDMWLG-NQRKCNNJSA-N	No	-5.8	496.274	0
71463826	Protopanaxadiol			C30H52O3	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C	PYXFVCFISTUSOO-FUGCFWOQSA-N	No	7.2	460.392	0
71459864	Vapreotide acetate			C59H74N12O11S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N.CC(=O)O	KBIZSMHYSQUHDH-BBPGQOGGSA-N	Yes	NA	1190.504	0
71464055	lambda-Cyhalothrin			C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C	ZXQYGBMAQZUVMI-WVMOBASUSA-N	No	6.1	449.101	0
71433782	Doramectin			C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-PKPCRRNFSA-N	No	4.5	898.508	0
71433934	u-74389g			C41H54N6O6	CC12CC=C3C(C1CCC2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=CC83C.C(=CC(=O)O)C(=O)O	ABCSSKWSUJMJCP-FRVIMOPGSA-N	Yes	NA	726.41	0
71437240	UNII-0X9JDS6MF1			C38H61I2N3S3	CCCCCCCN1C(=CSC1=CC=C(C=CC2=[N+](C(=CS2)C)CCCCCCC)C3=[N+](C(=CS3)C)CCCCCCC)C.[I-].[I-]	BHSBKKSKODCAAS-UHFFFAOYSA-L	Yes	NA	909.212	0
71307554	Acetylcorynoline			C23H23NO6	CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3	PUHCFWFODBLSAP-LQKDOSGMSA-N	No	3.3	409.153	0
71317007	fumonisin b2			C34H59NO14	CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	UXDPXZQHTDAXOZ-FWPUDPCBSA-N	No	1.2	705.394	0
71457955	CEFTOLOZANE			C23H30N12O8S2	CC(C)(C(=O)[O-])ON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)O	JHFNIHVVXRKLEF-DCZLAGFPSA-N	No	-3.2	666.175	0
71299715	Farnesylpyrophosphate			C15H37N3O7P2	CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C.N.N.N	GSWRJNPTNZUHOV-VLCVYXDNSA-N	Yes	NA	433.211	0
71311710	Neuromedin U (rat)			C124H180N34O31	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C5CCCN5C(=O)C(C)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC8=CC=C(C=C8)O)N	YYDRKWCPVLDJJD-XOXVDEAXSA-N	No	-6.7	2642.359	0
71433741	Ximelagatran			C24H35N5O5	CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N	ZXIBCJHYVWYIKI-ZQRQZVKFSA-N	No	2.2	473.264	0
71312615	GAMMA-CHLORDANE			C10H6Cl8	C1C2C(CC1(Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	JBZJEPYXXVKOKF-BATNPBMPSA-N	No	5.7	409.792	0
71312023	vindesine sulfate			C43H59N5O12S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O.O.OS(=O)(=O)O	TUDLKTILIBRXNU-RIHOAIHNSA-N	Yes	NA	869.388	0
71301230	Mipomersen			C230H305N67O122P19S19-19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])SC3CC(OC3COP(=O)([O-])SC4CC(OC4COP(=O)([O-])SC5CC(OC5COP(=O)([O-])SC6CC(OC6COP(=O)([O-])SC7CC(OC7COP(=O)([O-])SC8CC(OC8COP(=O)([O-])SC9CC(OC9COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=NC2=C1N=C(NC2=O)N)CO)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=NC1=O)N)C)SP(=O)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)SP(=O)([O-])OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)SP(=O)([O-])OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)O	TZRFSLHOCZEXCC-HIVFKXHNSA-A	No	-38.1	7154.95	-19
71317259	78214-33-2			C36H62O8	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C	CKUVNOCSBYYHIS-FEXYBZKYSA-N	No	5.6	622.444	0
71296876	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-LXVXMSHWSA-N	No	6.9	785.352	0
71300726	NKTR-102			C161H196Cl4N20O40	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)OC(=O)CNC(=O)COCCOCC(COCCOCC(=O)NCC(=O)OC6(C7=C(COC6=O)C(=O)N8CC9=C(C8=C7)N=C1C=CC(=CC1=C9CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)(COCCOCC(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=C(C1=C2)N=C1C=CC(=CC1=C3CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)COCCOCC(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=C(C1=C2)N=C1C=CC(=CC1=C3CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)OC(=O)N1CCC(CC1)N1CCCCC1.Cl.Cl.Cl.Cl	YLKNAVUMWIIBQV-UHFFFAOYSA-N	Yes	NA	3192.268	0
71433827	Desfuroyl Ceftiofur			C14H15N5O5S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CS)C(=O)O	OITCOWCNESRWSM-UHFFFAOYSA-N	No	-1	429.024	0
71300939	796073-69-3			C38H54ClN3O10S	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C)C)OC)(NC(=O)O2)O	JFCFGYGEYRIEBE-YBVXEINESA-N	No	3.2	779.322	0
71311732	Acth (22-39)			C90H125N19O32	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)N	VNYTZTMGIJDKGF-SYGRCPSDSA-N	No	-5.9	1983.874	0
71306744	1392-21-8			C35H59NO13	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)O	XYJOGTQLTFNMQG-GKFHWNFISA-N	No	0.5	701.399	0
71339621	119302-18-0			C36H61N2O4+	CCCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)C	JKRUIPFBZRSBER-UHFFFAOYSA-N	No	7.4	585.463	1
71308766	36011-19-5			C28H33NO7	CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)OC=CC(C1=O)(C)O)C)C	LAJXCUNOQSHRJO-SENKRXSSSA-N	No	3.5	495.226	0
71434329	ST-148			C30H40N4O4S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OC.C=CC=O	ADHOLMWECRYFAA-UHFFFAOYSA-N	Yes	NA	552.277	0
71431268	82824-01-9			C38H42N4O6	C=CCN1CCC23C4C(=NN=C5CCC6(C7CC8=C9C6(C5OC9=C(C=C8)O)CCN7CC=C)O)CCC2(C1CC1=C3C(=C(C=C1)O)O4)O	AJPSBXJNFJCCBI-KCRJUNAHSA-N	No	4	650.31	0
71312620	UNII-C2E1CI501T			H2Mg2O9Si3	O.[O-][Si](=O)O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2]	FSBVERYRVPGNGG-UHFFFAOYSA-N	Yes	NA	277.871	0
71464049	Lilopristone			C29H37NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C=CCO)O)C5=CC=C(C=C5)N(C)C	RCOWGILQXUPXEW-HSIRNVEFSA-N	No	2.8	447.277	0
71307510	Cefprozil monohydrate			C18H21N3O6S	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O	ALYUMNAHLSSTOU-OZOPWOGDSA-N	Yes	NA	407.115	0
71464488	O-glutarylcarnitine			C12H21NO6	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC(=O)O	NXJAXUYOQLTISD-UHFFFAOYSA-N	No	0.2	275.137	0
71434147	BICYCLO PROSTAGLANDIN E2			C20H30O4	CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O	CGCZPIJMGKLVTQ-XOJKTNQZSA-N	No	3.1	334.214	0
71311991	Asenapine maleate			C21H20ClNO5	CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=CC(=O)O)C(=O)O	GMDCDXMAFMEDAG-YWWFJQBASA-N	Yes	NA	401.103	0
71313578	Zidovudine monophosphate			C10H13N5NaO7P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)[O-])N=[N+]=[N-].[Na+]	FVNHKXYKJMCQDY-HNPMAXIBSA-M	Yes	NA	369.045	0
71433797	Ridaforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-UHFFFAOYSA-N	No	5.9	989.563	0
71296108	Deforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-BBYSBOMLSA-N	No	5.9	989.563	0
71460626	Citreoviridin			C23H30O6	CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O	JLSVDPQAIKFBTO-CFEYTUSBSA-N	No	2.6	402.204	0
71306735	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-VLOBRWCWSA-N	No	4.2	811.473	0
71312439	Fumonisin B3			C34H59NO14	CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	CPCRJSQNWHCGOP-ZBUYIUKQSA-N	No	0.8	705.394	0
71346534	153463-21-9			C27H39F7O	CC(CCCC(C(F)(F)F)(C(F)(F)F)F)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	DUAIJEYNEJQOCE-UHFFFAOYSA-N	No	9.3	512.289	0
71312201	77327-45-8			C48H74N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)C(=O)N4CCCC4C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	ZWVZXPFUQHTUKV-SZQHDTAUSA-N	No	-1.7	1074.499	0
71306799	Tiamulin			C28H47NO4S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C	UURAUHCOJAIIRQ-VOXDHWMASA-N	No	5.6	493.323	0
71338543	114783-67-4			C26H35BrN6O14S2	C1=CC(=C(C(=C1O)Br)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)OSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	OXTONYVFPDQBAZ-UHFFFAOYSA-N	No	-6.8	798.084	0
71433910	PD 135158			C35H44N4O6	CC1(C2CCC1(C(C2)OC(=O)NC(C)(CC3=CNC4=CC=CC=C43)C(=O)NCC(C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C	NNTPEWZUKRSTMM-UJRAYORWSA-N	No	4.8	616.326	0
71110855	137056-72-5			C32H56N2O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C	HIHOWBSBBDRPDW-MTIZRNOUSA-N	No	9	500.434	0
71306731	DROLOXIFENE CITRATE			C32H37NO9	CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC(=CC=C2)O)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	GTJXPMSTODOYNP-OQKDUQJOSA-N	Yes	NA	579.247	0
71311822	GW4869			C30H32Cl2N6O3	C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C=CC(=O)NC4=CC=C(C=C4)C5=NCCN5.O.Cl.Cl	DKFSVQGRETYFBG-ZAKYHKHWSA-N	Yes	NA	594.191	0
71311821	FTI-277 trifluoroacetate salt			C24H30F3N3O5S2	COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC=C2.C(=O)(C(F)(F)F)O	GJEFFRDWFVSCOJ-PXPMWPIZSA-N	Yes	NA	561.158	0
71464054	alpha-Hederin			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-MTVILUOYSA-N	No	3.6	750.455	0
71306907	Davercin			C38H65NO14	CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C	NKLGIWNNVDPGCA-CVLPOFKSSA-N	No	4.1	759.441	0
71326327	ACMC-20lqrl			C18H31N4O4-	CC(C(=O)NC(CCC(=O)O)C(=O)N)N.C1C2CC3CC1CC(C2)(C3)[NH-]	YYTUJEKXNKYLDT-UHFFFAOYSA-N	Yes	NA	367.235	-1
71306999	Rostaporfin			C37H42Cl2N4O2Sn	CCC1=C(C2=CC3=C(C(=C4N3[Sn](N5C(=CC1=N2)C(C6(C5=C(C=C6C(=O)OCC)C7=NC(=C4)C(=C7C)CC)CC)C)(Cl)Cl)C)CC)C	MCTOGTBIQBEIBZ-RHJKTMSGSA-K	No	NA	764.171	0
71312557	Eleutheroside E	C20786		C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-JSGUJALWSA-N	No	-1.4	742.268	0
71339455	118068-34-1			C12H15IN2O5	CN1C(=O)C(=CN(C1=O)C2CC(C(O2)CO)O)C=CI	MJMQFCSOWLTHNK-UHFFFAOYSA-N	No	0.2	394.003	0
71312219	CHE-Gal			C19H22O9	C1CCC2=C(C1)C3=CC(=C(C=C3OC2=O)OC4C(C(C(C(O4)CO)O)O)O)O	HDJJDRXZHJRVGA-DIKXUDHVSA-N	No	0.3	394.126	0
71311878	S 32826			C21H34NNa2O4P	CCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)CP(=O)([O-])[O-].[Na+].[Na+]	DGRFALMFDGBLCP-UHFFFAOYSA-L	Yes	NA	441.202	0
71308311	Ridaforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-QVXCGEACSA-N	No	5.9	989.563	0
71307134	35804-66-1			C20H28N2O7	C1CCC(CC1)[NH3+].C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)[O-])O)O)O	YGIPNZMTCTUCAX-CYRSAHDMSA-N	Yes	NA	408.19	0
71421430	87983-63-9			C24H32O4	CC(C1=CC=CC=C1)C(C=CC2C3CCC(C2CC=CCCCC(=O)O)O3)O	VGRCPALIWBYEPM-ZJNJFEHESA-N	No	4	384.23	0
71308636	121204-87-3			C109H163N25O32S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)N	NRTWVLDGYXCWHD-IGKRDWOESA-N	No	-4.8	2367.165	0
71340872	131204-64-3			C24H39NO4	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=NO)CC4C3(CCC(C4)O)C)C	BTJWQMQHCORTED-UHFFFAOYSA-N	No	4.9	405.288	0
71300757	UNII-9NQF0M8R0M			C22H20ClN2NaO4S	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N=C2C=CC(=CC2=C(C3=CC=[N+](C=C3)[O-])[O-])Cl.[Na+]	NKNHYMXTVRJZBC-YBZPVFAISA-M	Yes	NA	466.073	0
71332925	103122-78-7			C54H74N12O10	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)OC(CC(=O)O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)C6CCCN6)N	LDXNSTHVYZFZSY-UHFFFAOYSA-N	No	1.2	1050.565	0
71358585	hexadeca-4,7,10,13-tetraenoic acid			C16H24O2	CCC=CCC=CCC=CCC=CCCC(=O)O	IVTCJQZAGWTMBZ-UHFFFAOYSA-N	No	4.3	248.178	0
71299759	Decynium 22			C23H23IN2	CCN1C(=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41.[I-]	GMYRVMSXMHEDTL-UHFFFAOYSA-M	Yes	NA	454.091	0
71306482	Kanamycin B			C18H37N5O10	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)N)N	SKKLOUVUUNMCJE-BNWSHAKYSA-N	No	-7.2	483.254	0
71300393	Cinchonidine monohydrochloride			C19H23ClN2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.Cl	IMUHWLVEEVGMBC-ZDVGZCEBSA-N	Yes	NA	330.15	0
71456931	Bulleyaconitine A			C35H49NO9	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6C(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC	YRECILNLFWZVRM-DOJSENTBSA-N	No	2.5	627.341	0
71308623	Arphamenine A			C32H50N8O10S	C1=CC=C(C=C1)CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O.C1=CC=C(C=C1)CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O.OS(=O)(=O)O	MOKRJPVCHKXEMO-FFOUBCEFSA-N	Yes	NA	738.337	0
71308298	SCHEMBL3070421			C22H37NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCN	DLHLOYYQQGSXCC-CGRWFSSPSA-N	No	5.7	347.282	0
71362579	Trp-Lys-Tyr-Met-Val-Met			C41H60N8O8S2	CC(C)C(C(=O)NC(CCSC)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)N	VQBTUIJFUPRJOH-LXOXETEGSA-N	No	-0.1	856.398	0
71463728	Bruceine D			C20H26O9	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O	JBDMZGKDLMGOFR-CXKYBQEYSA-N	No	-2.4	410.158	0
71045228	Anthricin			C22H22O7	COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O	ZGLXUQQMLLIKAN-XIXJEIPKSA-N	No	3.1	398.137	0
71307450	Akebia saponin D			C47H76O18	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C	CCRXMHCQWYVXTE-VKJQVCSQSA-N	No	0.8	928.503	0
71307573	Pseudolaric acid B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-YCONPBHISA-N	No	2.3	432.178	0
71307528	Quinupristin			C53H67N9O10S	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C	WTHRRGMBUAHGNI-NCNRFQDUSA-N	No	4.2	1021.473	0
71312306	ENDRIN			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-SPJPLABQSA-N	No	3.7	379.868	0
71312243	Collagenase substrate per E wunsch			C38H56N10O10	CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)OCC3=CC=C(C=C3)N=NC4=CC=CC=C4.O.O	PZUVBRODNGRBBH-ZQJCSZFRSA-N	Yes	NA	812.418	0
71334057	ACMC-20m9jw			C10H13N5O8P2+2	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P+](=O)O[P+](=O)O)N=[N+]=[N-]	JBESNWHTWMANIA-UHFFFAOYSA-P	No	-0.2	393.024	2
71300727	NKTR-102			C169H196F12N20O48	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)OC(=O)CNC(=O)COCCOCC(COCCOCC(=O)NCC(=O)OC6(C7=C(COC6=O)C(=O)N8CC9=C(C8=C7)N=C1C=CC(=CC1=C9CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)(COCCOCC(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=C(C1=C2)N=C1C=CC(=CC1=C3CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)COCCOCC(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=C(C1=C2)N=C1C=CC(=CC1=C3CC)OC(=O)N1CCC(CC1)N1CCCCC1)CC)OC(=O)N1CCC(CC1)N1CCCCC1.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O	TZHBNIXUFPZBPT-UHFFFAOYSA-N	Yes	NA	3502.335	0
71340815	3alpha,7beta-Dihydroxy-5beta-cholane-24-sulfonate			C24H41O5S-	CC(CCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	XTAHWZGDBTVOMU-UHFFFAOYSA-M	No	4.6	441.267	-1
71339394	5'-Uridylic acid,2',3'-dideoxy-			C9H12N2O6P+	C1CC(OC1CO[P+](=O)O)N2C=CC(=O)NC2=O	MADSMGAOPCLDPE-UHFFFAOYSA-P	No	-0.8	275.043	1
71300870	Beclabuvir			C36H45N5O5S	CN1CC2CCC(C1)N2C(=O)C34CC3C5=C(C=CC(=C5)OC)C6=C(C7=C(N6C4)C=C(C=C7)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8	ZTTKEBYSXUCBSE-RLVIYGNXSA-N	No	4.5	659.314	0
71308756	Adensine 5'-O-thiomonophosphate dilithium salt			C10H12Li2N5O6PS	[Li+].[Li+].C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)([O-])[O-])O)O	FZXPFDFAEUBVHA-IDIVVRGQSA-L	Yes	NA	375.057	0
71300370	Pengitoxin			C51H74O19	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C	JDYLJSDIEBHXPO-OPPFCKELSA-N	No	3.9	990.482	0
71307563	Cucurbitacin D			C30H44O7	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C	SRPHMISUTWFFKJ-HLACELQYSA-N	No	2.1	516.309	0
71306378	5alpha-Cucurbitane			C30H54	CC(C)CCCC(C)C1CCC2(C1(CCC3(C2CCC4C3CCCC4(C)C)C)C)C	ZYZJWAJOTPNVPI-AUAIAXQGSA-N	No	12.1	414.423	0
71306823	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-YWLXPFDSSA-N	No	-1.3	665.305	0
71295848	Acesulfame potassium			C4H5KNO4S	CC1=CC(=O)NS(=O)(=O)O1.[K]	AHRFRRASJMTTQU-UHFFFAOYSA-N	Yes	NA	201.958	0
71464474	3-hydroxyisovalerylcarnitine			C12H23NO5	CC(C)(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O	IGLHHSKNBDXCEY-UHFFFAOYSA-N	No	0.2	261.158	0
71300866	Bullatine A			C22H33NO2	CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C	OVXLNQAYPUEDSI-LVIQKLEBSA-N	No	2.4	343.251	0
71458136	CV-3611			C24H44O6	CCCCCCCCCCCCCCCCCCOC1=C(C(OC1=O)C(CO)O)O	OIRQROBVKNWIIW-LWMIZPGFSA-N	No	7.5	428.314	0
71463764	Dulcoside B			C44H70O22	CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O	QSRAJVGDWKFOGU-GOUXMWOMSA-N	No	-2.3	950.436	0
71449449	diplodiatoxin			C18H28O4	CC1CC(C2C(C1)C=C(C(C2(C)C(=O)CCO)C(=O)O)C)C	SFTQDPVLDKOILY-YESAMXMWSA-N	No	2.3	308.199	0
71346343	150736-68-8			C42H56N4O7	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)C(CC3=CC=CC=C3)CC(C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O	NAJDZKGRZBLNON-UHFFFAOYSA-N	No	5.8	728.415	0
71433772	Cyprodime hydrochloride			C22H30ClNO3	COC1=CC=CC2=C1C34CCN(C(C2)C3(CCC(=O)C4)OC)CC5CC5.Cl	MMOBYZBXXHEAAX-BHLCTJEESA-N	Yes	NA	391.191	0
71324380	89453-66-7			C19H32O8S2	CC12CCCC1C3C(CC2)C4(CCC(CC4CC3OS(=O)(=O)OS(=O)(=O)O)O)C	CYYNAUNXFCXECI-UHFFFAOYSA-N	No	3.8	452.154	0
71317251	Heneca			C18H24N6O4	CCCCC#CC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)C(=O)NCC)O)O	FDEACFAXFCKCHZ-RGPOINIYSA-N	No	0.8	388.186	0
71306916	Astragaloside III			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C	FVFSMBDVZVUETN-PTCJJXKDSA-N	No	1.3	784.461	0
71300399	1,24-Dihydroxyvitamin D2			C28H44O3	CC(C)C(C)(C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	ODZFJAXAEXQSKL-USTMCHFFSA-N	No	5.1	428.329	0
71307577	Tenuifolin			C36H56O12	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C	DBJLNNAUDGIUAE-HXZZEOLJSA-N	No	2.2	680.377	0
71431256	D17-6KPGF1A			C20H32O6	CCC=CCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O	HFKNJQYMAGMXTR-NLNMYJFZSA-N	No	0.9	368.22	0
71307697	1383132-97-5			C14H19NO5	CC1CC1COC2=CC=C(C=C2)CN.C(=O)(C(=O)O)O	MAZVRXNPJSGJMT-UHFFFAOYSA-N	Yes	NA	281.126	0
71306882	Anisodine hydrobromide			C17H22BrNO5	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O.Br	GJPDCORRBGIJOP-KCVSNGDFSA-N	Yes	NA	399.068	0
71308598	Neuropeptide Y Fragment 18-36 human, porcine			C112H174N36O27	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CNC=N3)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)N	KPPFDQVOSMXZBV-VMRDKNQRSA-N	No	-3.6	2456.338	0
71463602	Cefcanel daloxate			C27H27N5O9S3	CC1=C(OC(=O)O1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)OC(=O)C(C)N)CSC5=NN=C(S5)C	AMMYEZPDRKXESR-UDUVRODXSA-N	No	1	661.097	0
71307581	Tussilagone			C23H34O5	CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C	CFUPNMDNSQIWBB-OPSLAZEYSA-N	No	4.1	390.241	0
71308675	dihydrocytochalasin B			C29H39NO5	CC1CCCC(CCC(=O)OC23C(C=CC1)C(C(=C)C(C2C(NC3=O)CC4=CC=CC=C4)C)O)O	WIULKAASLBZREV-VROIVTGWSA-N	No	3.4	481.283	0
71433927	BNTX maleate			C31H31NO8	C1CC1CN2CCC34C5C(=O)C(=CC6=CC=CC=C6)CC3(C2CC7=C4C(=C(C=C7)O)O5)O.C(=CC(=O)O)C(=O)O	GKHUUKGUNNYVGB-RFENQSINSA-N	Yes	NA	545.205	0
71308755	pimaricin			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-UDMGDOCSSA-N	No	-1.3	665.305	0
71341156	134249-05-1			C26H22N6O3	C1C(C(OC1N2C3=C(C(=NC=N3)N)N=C2NC4=CC5=C6C(=C4)C=CC7=C6C(=CC=C7)C=C5)CO)O	RRAWMVYBOLJSQT-UHFFFAOYSA-N	No	4.1	466.175	0
71307454	Eleutheroside E			C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-NQRMFEFHSA-N	No	-1.4	742.268	0
71341419	136440-73-8			C24H31FO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCF	QOEJEWOZMFGMLR-UHFFFAOYSA-N	No	3.7	450.205	0
71308749	Destruxin A			C29H47N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C	XIYSEKITPHTMJT-UTJJDKHZSA-N	No	2.3	577.348	0
71311999	Faropenem sodium hydrate			C12H16NNaO6S	CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)[O-])O.O.[Na+]	FHSVCMPZCIOKGW-VIDQLUEFSA-M	Yes	NA	325.06	0
71311827	GW311616A			C19H32ClN3O4S	CC(C)C1C2C(CCN2C(=O)C=CCN3CCCCC3)N(C1=O)S(=O)(=O)C.Cl	UFCZUKYPBPXODT-OUMMUYCFSA-N	Yes	NA	433.18	0
71333122	ACMC-20m6ve			C9H13N3O5P+	C1CC(OC1CO[P+](=O)O)N2C=CC(=NC2=O)N	UGDASISCCOKAOR-UHFFFAOYSA-P	No	-1.2	274.059	1
71334585	ACMC-20max6			C27H46O8S2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)OS(=O)(=O)O)C)C)CO	IXKIUYXTLUBQMO-UHFFFAOYSA-N	No	6.4	562.263	0
71307449	Pseudoginsenoside F11			C42H72O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O	JBGYSAVRIDZNKA-SQBONPAESA-N	No	1.9	800.492	0
71306398	NNZ-2566			C13H21N3O6	CC1(CCCN1C(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O	BUSXWGRAOZQTEY-ISVAXAHUSA-N	No	-3.9	315.143	0
71433537	NCS-382 hydrate			C13H15NaO4	C1CC2=CC=CC=C2C(C(=CC(=O)[O-])C1)O.O.[Na+]	FCHWTCFJPQOCCJ-UHFFFAOYSA-M	Yes	NA	258.087	0
71312110	128102-74-9			C34H48N10O9S	CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CSC1=C(C=CC=N1)[N+](=O)[O-])C(=O)NCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC2=CC=CC=C2)N	RUUXMQHJVXHBGZ-ZCBIBPQVSA-N	No	0.3	772.333	0
71268957	GSK343			C31H39N7O2	CCCC1=C(C(=O)NC(=C1)C)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CC(=NC=C4)N5CCN(CC5)C)C(C)C	ULNXAWLQFZMIHX-UHFFFAOYSA-N	No	4	541.317	0
71317653	1170613-55-4			C12H14FNO	CCC(=NO)C(=CC1=CC=C(C=C1)F)C	HKROEBDHHKMNBZ-UHFFFAOYSA-N	No	3.2	207.106	0
71308668	108437-89-4			C77H110N22O19S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5	PDVFIJHSKDEPIS-NJYMWGPYSA-N	No	-2.7	1678.804	0
71340607	ACMC-20msuo			C13H19N5O6	CC1(CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-])CCC(=O)O	PBRKCSJDBPPXGO-UHFFFAOYSA-N	No	-0.2	341.134	0
71421370	85923-25-7			C22H34O4	C1CCC(CC1)C(C=CC2C3CCC(C2CC=CCCCC(=O)O)O3)O	CEHGUSRXHYTTPN-XIYVOTBMSA-N	No	4.1	362.246	0
71299696	(D-Trp8)-Somatostatin-14			C76H104N18O19S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O	NHXLMOGPVYXJNR-NZDSOPRESA-N	No	-3.1	1636.717	0
71346186	148504-96-5			C21H28N6O2	C1=CC=C(C=C1)CC(C(=O)NC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)N	VIOVMBGFHRXFLC-UHFFFAOYSA-N	No	0.7	396.227	0
71317613	149882-71-3			C18H30ClN3O5S	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(CCNC)O)C(=O)O)C(C)O.Cl	LXENODIMLBPDAW-UHFFFAOYSA-N	Yes	NA	435.159	0
71340929	131816-89-2			C19H20N4O2	C1C2C(=CC(CN2)CN3CC(=O)NC(=O)C3)C4=C5C1=CNC5=CC=C4	SOSJSMNIBOSKML-UHFFFAOYSA-N	No	0.6	336.159	0
71311472	23739-88-0			C84H112O56	CC(=O)OCC1C2C(C(C(O1)OC3C(OC(C(C3OC(=O)C)OC(=O)C)OC4C(OC(C(C4OC(=O)C)OC(=O)C)OC5C(OC(C(C5OC(=O)C)OC(=O)C)OC6C(OC(C(C6OC(=O)C)OC(=O)C)OC7C(OC(C(C7OC(=O)C)OC(=O)C)OC8C(OC(O2)C(C8OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C	NOPKOJDDVCBPTP-DJSZNTTKSA-N	No	-3	2016.592	0
71352768	Hydrazinosuccinic acid			C4H8N2O4	C(C(C(=O)O)NN)C(=O)O	RLFYROFKMULBFJ-UWTATZPHSA-N	No	-6.4	148.048	0
71108905	(R)-BPO-27			C26H18BrN3O6	CN1C2=C3C(OC4=C(N3C(=C2C(=O)N(C1=O)C)C5=CC=CC=C5)C=C(C=C4)C(=O)O)C6=CC=C(O6)Br	GNHIGSRGYXEQEP-QHCPKHFHSA-N	No	3.8	547.038	0
71433683	Prostaglandin E2 Ethanolamide			C22H37NO5	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)NCCO)O)O	GKKWUSPPIQURFM-MBEFBZSESA-N	No	1.9	395.267	0
71433983	Azaspiracid-3			C46H69NO12	CC1CCC(OC1C(=C)CC23CC(CC(O2)C4C(O3)CC5(O4)C(CC(CN5)C)C)C)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC=CC(O9)C=CCCC(=O)O)C)O)O	XGHMSEQYABFWLF-UHFFFAOYSA-N	No	3.4	827.482	0
71595265	isopropyl (2S)-2-[[(4-methoxyphenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H30N3O10P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=CC=C(C=C3)OC	SCTSPATURIJUAE-GRWHTTOJSA-N	No	1.3	527.167	0
71595006	phenyl (2R)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H25BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=CC=C3)OC4=CC=C(C=C4)Br	QZFAWZHYFQYBIM-RGNMJZDOSA-N	No	2.8	609.051	0
71594747	butyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H29ClN3O9P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3Cl	OVAHOIBXTVOMLZ-GRWHTTOJSA-N	No	2.4	545.133	0
71595267	methyl (2S)-5-methyl-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]hexanoate			C23H32N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CCC(C)C)C(=O)OC)OC3=CC=CC=C3	IGZXRFQMROFXQE-NHTJKYSWSA-N	No	2.2	525.188	0
71595699	2,2,2-trifluoroethyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C20H22F4N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OCC(F)(F)F)OC3=CC=C(C=C3)F	MIMDSOYKYBFXKY-BNCADPEJSA-N	No	1.8	555.103	0
71594510	GS-9160 & Nelfinavir			C52H63FN6O8S2	CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O.CN(C1=C2CN(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F)S(=O)(=O)C	QDVUMEPBTCAAMP-SKXNDZRYSA-N	Yes	NA	982.413	0
71594761	methyl (3S)-3-[(2R)-2-[4-[4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-4H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methyl-pentanoate			C39H47N7O6	CC(C)C(CC(=O)OC)C(=O)N1CCCC1C2=NC(C=N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C)NC(=O)OC	CPABCLHLHFYRKE-ZOIRGGQKSA-N	No	3.8	709.359	0
71590789	cyclobutyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C22H28N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCC3)OC4=CC=CC=C4	ICERXFGXKVAEQN-YXTZWBJDSA-N	No	1.4	509.156	0
71595759	4-[[4-[(2,6-dichlorophenyl)methyl]-2-(hydroxyamino)-1,2-dihydro-1,3,5-triazin-6-yl]amino]benzonitrile			C17H14Cl2N6O	C1=CC(=C(C(=C1)Cl)CC2=NC(N=C(N2)NC3=CC=C(C=C3)C#N)NO)Cl	UJKRVDYQCMRBKD-UHFFFAOYSA-N	No	2.3	388.061	0
71595386	cyclohexyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H31BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCCCC3)OC4=CC=C(C=C4)Br	KEPZVRKHJJQWCP-KGZRXOFVSA-N	No	3	615.098	0
71596039	butyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H28Cl2N3O9P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC(=C(C=C3)Cl)Cl	MYBKEAHVJVEMTA-JQKKFCNRSA-N	No	3	579.094	0
71595170	phenyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H25FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=CC=C3)OC4=CC=C(C=C4)F	CNBRGDJMDHZABD-KGZRXOFVSA-N	No	2.2	549.131	0
71595438	cyclohexyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4S)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H31FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCCCC3)OC4=CC=C(C=C4)F	VFMGPMFSGFJGRG-DPEPYOFTSA-N	No	2.4	555.178	0
71596307	hexyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H33BrN3O9P	CCCCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)Br	HANRPJGNSQHAIS-XIRUCWIDSA-N	No	3.6	617.114	0
71594937	cyclohexyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-5-methyl-hexanoate			C28H39FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CCC(C)C)C(=O)OC3CCCCC3)OC4=CC=C(C=C4)F	NQDPTILJFVRSJI-LRCREICGSA-N	No	4.1	611.241	0
71595001	cyclopentyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C23H29ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCCC3)OC4=CC=C(C=C4)Cl	WMZMTKGYJMOCCU-UYYXVBHPSA-N	No	2.4	557.133	0
71727668	SAR-20347			C21H18ClFN4O4	C1COCCN1C(=O)C2=CC=C(C=C2)NC3=C(N=C(O3)C4=C(C=CC=C4Cl)F)C(=O)N	HEDPDFHTQKEORT-UHFFFAOYSA-N	No	3.5	444.1	0
71595132	butyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H29ClN3O9P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)Cl	FHBYLYXUVKOGNI-GRWHTTOJSA-N	No	2.4	545.133	0
71590770	cyclohexyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C24H32N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCCCC3)OC4=CC=CC=C4	XQYMAAHYXMKMDH-CWHBNUCESA-N	No	2.3	537.188	0
71596077	methyl (2R)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C19H23BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)Br	CDXSHJJMRPWBHS-MKKZFZKXSA-N	No	1.2	547.036	0
71595457	phenyl (2R)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H25ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=CC=C3)OC4=CC=C(C=C4)Cl	NSUJSYDSCUISAT-RGNMJZDOSA-N	No	2.7	565.102	0
71594911	phenyl (2S)-2-[[(2,4-dichlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H24Cl2N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=CC=C3)OC4=C(C=C(C=C4)Cl)Cl	CJCCKTKSKWRBIZ-MHMUVZFBSA-N	No	3.4	599.063	0
71594676	cyclohexyl (2S)-5-methyl-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]hexanoate			C28H40N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CCC(C)C)C(=O)OC3CCCCC3)OC4=CC=CC=C4	IGDCTMCXDRNQMV-XOLLODFHSA-N	No	4	593.25	0
71595545	methyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C19H22Cl2N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC(=C(C=C3)Cl)Cl	VSZQDGPNLJOURB-MDAOKGDBSA-N	No	1.8	537.047	0
71595177	ethyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]-3-phenyl-propanoate			C26H30N3O9P	CCOC(=O)C(CC1=CC=CC=C1)NP(=O)(OCC2OCC(O2)N3C=C(C(=O)NC3=O)C)OC4=CC=CC=C4	QZDZHJBDMQXBAK-JFZOWHQLSA-N	No	2.5	559.172	0
71595697	2,2,2-trifluoroethyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C20H22BrF3N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OCC(F)(F)F)OC3=CC=C(C=C3)Br	KTKSVYLEIJXNAY-BNCADPEJSA-N	No	2.3	615.023	0
71595127	methyl (2R)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C19H23ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)Cl	DIHXHWDHJDONNB-MKKZFZKXSA-N	No	1.2	503.086	0
71595013	cyclopentyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C23H29BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCCC3)OC4=CC=C(C=C4)Br	XNJSCCPSEACQTJ-UYYXVBHPSA-N	No	2.5	601.082	0
71594849	cyclopropylmethyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H27BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OCC3CC3)OC4=CC=C(C=C4)Br	JPESYZDJQAEFDE-DJNYASFTSA-N	No	2	587.067	0
71595022	ethyl (2S)-2-[[[(2R,4S)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]propanoate			C24H28N3O9P	CCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC4=CC=CC=C43	LTLPTJIZLWEJQU-XKHBGLQRSA-N	No	2.2	533.156	0
71588937	Faldaprevir			C40H49BrN6O9S	CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O	LLGDPTDZOVKFDU-AKIXMQPXSA-N	No	6.4	868.247	0
71750653	Mono(4-oxopentyl)phthalate			C13H14O5	CC(=O)CCCOC(=O)C1=CC=CC=C1C(=O)O	PONNZCAISKYXCO-UHFFFAOYSA-N	No	1.1	250.084	0
71593215	"ferrous; N-[(1R)-1-(aminomethyl)-2-[4-[(6-methoxy-8-quinolyl)amino]pentylamino]-2-oxo-ethyl]cyclopenta-1,3-diene-1-carboxamide; cyclopenta-1,3-diene"			C29H35FeN5O3	CC(CCCNC(=O)C(CN)NC(=C1C=CC=C1)[O-])NC2=C3C(=CC(=C2)OC)C=CC=N3.[CH-]1C=CC=C1.[Fe+2]	CGLDOILWNPLVDP-VRWXBFHHSA-M	Yes	NA	557.209	0
71596309	ethyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C20H25FN3O9P	CCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)F	NRGFNFZHJAOQJW-JWEARZALSA-N	No	1	501.131	0
71595516	phenyl 2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]acetate			C23H24N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NCC(=O)OC3=CC=CC=C3)OC4=CC=CC=C4	NCNAUOIOZNVPIV-QEEIETJISA-N	No	1.7	517.125	0
71595941	ethyl (2S)-2-[[(2,4-dichlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C20H24Cl2N3O9P	CCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=C(C=C(C=C3)Cl)Cl	BGGWBWRKLLTUGZ-DMBFMSJWSA-N	No	2.2	551.063	0
71592363	N4-(6-Methoxy-8-quinolyl)-N1-[[4-[(trimethyl[?]yl)oxymethyl]phenyl]methyl]pentane-1,4-diamine			C37H49N3O6	CC1CCC2C(C(OC3C24C1CC(O3)(OO4)C)OCC5=CC=C(C=C5)CNCCCC(C)NC6=C7C(=CC(=C6)OC)C=CC=N7)C	WLPNXAOBQRXPNJ-RBHIBQEJSA-N	No	6.6	631.362	0
71590659	hexyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C24H34N3O9P	CCCCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3	MZYITPZZECGIMF-LUIZIDAKSA-N	No	2.9	539.203	0
71594946	phenyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate			C25H28N3O9P	CC1=CC=C(C=C1)OP(=O)(NC(C)C(=O)OC2=CC=CC=C2)OCC3OCC(O3)N4C=C(C(=O)NC4=O)C	CZPGWFUODNEXGA-XTJHVFOMSA-N	No	2.5	545.156	0
71595466	propyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C21H27BrN3O9P	CCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)Br	JZEWYWGGUGESMP-XDKPRCMTSA-N	No	2.1	575.067	0
71525205	3-hydroxy-N-[2-(3-methylphenoxy)ethyl]naphthalene-2-carboxamide			C20H19NO3	CC1=CC(=CC=C1)OCCNC(=O)C2=CC3=CC=CC=C3C=C2O	KHSKATCUROPZRS-UHFFFAOYSA-N	No	4.7	321.136	0
71595732	cyclohexyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H31ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCCCC3)OC4=CC=C(C=C4)Cl	CYAOCJZYNHMDLE-KGZRXOFVSA-N	No	3	571.149	0
71595297	(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-3-methyl-tetrahydrofuran-3,4-diol			C13H18N4O3	CCC1C(C(C(O1)N2C=CC3=C2N=CN=C3N)(C)O)O	AVGHZAYQQZXXAW-NRMKKVEVSA-N	No	-0.1	278.138	0
71595661	butyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate			C23H32N3O9P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)C	CNUPGLLOVLGLLZ-VXEDVJMASA-N	No	2.2	525.188	0
71594828	Daclastavir			C41H52N8O6	CC(C)C(CNC(=O)OC)C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC	OVPGYLMBPQNZNE-DAVBBFPVSA-N	No	5	752.401	0
71594811	cyclohexyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]butanoate			C25H33BrN3O9P	CCC(C(=O)OC1CCCCC1)NP(=O)(OCC2OCC(O2)N3C=C(C(=O)NC3=O)C)OC4=CC=C(C=C4)Br	QUTFQRUQRCYVGT-OZNWCCFTSA-N	No	3.6	629.114	0
71588800	dolutegravir anion			C20H18F2N3O5-	CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)[O-]	RHWKPHLQXYSBKR-BMIGLBTASA-M	No	2.5	418.121	-1
71595295	ethyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-5-methyl-hexanoate			C24H33BrN3O9P	CCOC(=O)C(CCC(C)C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)Br	VUFROBDEYSUCFX-LGEAHECPSA-N	No	3.3	617.114	0
71595846	pentyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C23H31BrN3O9P	CCCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)Br	ZALSQMVLWDDQOM-HKGMRYIHSA-N	No	3	603.098	0
71595478	2,2,2-trifluoroethyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C20H23F3N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OCC(F)(F)F)OC3=CC=CC=C3	JEIRQCLXGUYGHS-ITESKNJQSA-N	No	1.6	537.112	0
71525250	(2-chlorophenyl)-[3-(3-methylphenoxy)-1-piperidyl]methanone			C19H20ClNO2	CC1=CC(=CC=C1)OC2CCCN(C2)C(=O)C3=CC=CC=C3Cl	VIUNJNJUNUYQHV-UHFFFAOYSA-N	No	4.6	329.118	0
71593179	"ferrous; cyclopenta-1,3-diene; N-[(1R)-1-[4-[(6-methoxy-8-quinolyl)amino]pentylcarbamoyl]-3-methyl-butyl]cyclopenta-1,3-diene-1-carboxamide"			C32H40FeN4O3	CC(C)CC(C(=O)NCCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2)NC(=C3C=CC=C3)[O-].[CH-]1C=CC=C1.[Fe+2]	INRLNFLINCXNDG-DRBFMQILSA-M	Yes	NA	584.245	0
71594716	phenyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H25ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=CC=C3)OC4=CC=CC=C4Cl	FRRRTAYWRKZGCJ-KGZRXOFVSA-N	No	2.7	565.102	0
71590658	pentyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C23H32N3O9P	CCCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3	FNJTVNZCIRZANX-VXEDVJMASA-N	No	2.3	525.188	0
71771706	SCHEMBL237183			C6H18O24P6	C1(C(C(C(C(C1O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)O	RRDAJLWGLVHXIB-UYSNGIAKSA-N	No	-10.3	659.861	0
71594635	phenyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methyl-pentanoate			C27H31BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CC(C)C)C(=O)OC3=CC=CC=C3)OC4=CC=C(C=C4)Br	XILKCXBYQFSOBQ-AYRYEWHJSA-N	No	4.1	651.098	0
71595117	isopropyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C21H27ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=CC=C(C=C3)Cl	IXDBTGTYLZBMPG-XDKPRCMTSA-N	No	2	531.117	0
71595504	butyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H29BrN3O9P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)Br	JMVMCJDUQFWHRV-GRWHTTOJSA-N	No	2.5	589.082	0
71596038	isopropyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C21H26Cl2N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=CC(=C(C=C3)Cl)Cl	KNLGZHOPSLPJOJ-RAPMTKAHSA-N	No	2.6	565.078	0
71594756	butyl (2R)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H29BrN3O9P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)Br	JMVMCJDUQFWHRV-UJHFIUTPSA-N	No	2.5	589.082	0
71593217	"ferrous; cyclopenta-1,3-diene; N-[2-[[2-[4-[(6-methoxy-8-quinolyl)amino]pentylamino]-2-oxo-ethyl]amino]-2-oxo-ethyl]cyclopenta-1,4-diene-1-carboxamide"			C30H35FeN5O4	CC(CCCNC(=O)CNC(=O)CNC(=C1C=CC=C1)[O-])NC2=C3C(=CC(=C2)OC)C=CC=N3.[CH-]1C=CC=C1.[Fe+2]	XQUOIXQPVNSNEA-UHFFFAOYSA-M	Yes	NA	585.204	0
71595330	N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-(1,1-dimethylethyl)-methoxy-dioxo-[?]carboxamide			C38H50N6O9S	CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1	OBMNJSNZOWALQB-HXAJZIQDSA-N	No	4.7	766.336	0
71595099	N-[2-[2-(2-furyl)-5-nitro-phenyl]-4-oxo-1,3-thiazinan-3-yl]pyridine-4-carboxamide			C20H16N4O5S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])C4=CC=CO4	XLVLLOKFVIXAMA-UHFFFAOYSA-N	No	2.4	424.084	0
71595024	butyl (2S)-2-[[[(2R,4S)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C22H30N3O9P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3	ZVGTZSPZQRRKQS-AVHXVXPTSA-N	No	1.8	511.172	0
71595625	butyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-5-methyl-hexanoate			C26H37BrN3O9P	CCCCOC(=O)C(CCC(C)C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)Br	YMEXPHANXFKDIP-YPLLJLSDSA-N	No	4.2	645.145	0
71595157	phenyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methyl-pentanoate			C27H31ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CC(C)C)C(=O)OC3=CC=CC=C3)OC4=CC=C(C=C4)Cl	IRWTZSGQFFYNSK-AYRYEWHJSA-N	No	4	607.149	0
71594889	cyclopentyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C23H29FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCCC3)OC4=CC=C(C=C4)F	ITFHQXZYSNNHLX-UYYXVBHPSA-N	No	1.9	541.163	0
71595943	isopropyl (2S)-2-[[(2,4-dichlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C21H26Cl2N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=C(C=C(C=C3)Cl)Cl	UCUWSIATMZOZFD-RAPMTKAHSA-N	No	2.6	565.078	0
71595055	cyclobutyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H27BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCC3)OC4=CC=C(C=C4)Br	PQDPDGZTPOARAP-DJNYASFTSA-N	No	2.1	587.067	0
71593191	"ferrous; N-[(1R)-1-benzyl-2-[4-[(6-methoxy-8-quinolyl)amino]pentylamino]-2-oxo-ethyl]cyclopenta-1,3-diene-1-carboxamide; cyclopenta-1,3-diene"			C35H38FeN4O3	CC(CCCNC(=O)C(CC1=CC=CC=C1)NC(=C2C=CC=C2)[O-])NC3=C4C(=CC(=C3)OC)C=CC=N4.[CH-]1C=CC=C1.[Fe+2]	MVBDSIANILPSAB-SSKYGRIMSA-M	Yes	NA	618.229	0
71596311	isopropyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C21H27FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=CC=C(C=C3)F	UCNGOSAAUIRCHU-XDKPRCMTSA-N	No	1.4	515.147	0
71594746	isopropyl (2S)-2-[[(2-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C21H27ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=CC=CC=C3Cl	RDWSPZMWZVZPOI-XDKPRCMTSA-N	No	2	531.117	0
71595266	butyl (2S)-2-[[(4-methoxyphenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C23H32N3O10P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)OC	IGIFDFUSCDTMRA-HKGMRYIHSA-N	No	1.8	541.183	0
71595620	isopropyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate			C22H30N3O9P	CC1=CC=C(C=C1)OP(=O)(NC(C)C(=O)OC(C)C)OCC2OCC(O2)N3C=C(C(=O)NC3=O)C	BIBQVSQILGYXSG-OGDZNKOFSA-N	No	1.7	511.172	0
71768094	4-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazin-1-ium			C18H23N2S+	CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CC[NH2+]CC3)C	YQNWZWMKLDQSAC-UHFFFAOYSA-O	No	4.2	299.158	1
71548412	H4R antagonist 1			C11H11BrN8	CNC1CN(C1)C2=NC3=NC=C(C=C3N4C2=NN=N4)Br	ICGICUHMULRYIQ-UHFFFAOYSA-N	No	0.5	334.029	0
71595171	phenyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methyl-pentanoate			C27H31FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CC(C)C)C(=O)OC3=CC=CC=C3)OC4=CC=C(C=C4)F	HPJNUJJXFHWGNP-AYRYEWHJSA-N	No	3.5	591.178	0
71590790	cyclopropylmethyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C22H28N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OCC3CC3)OC4=CC=CC=C4	RQLHVKGHAKQLEP-YXTZWBJDSA-N	No	1.3	509.156	0
71594725	methyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]-4-methylsulfanyl-butanoate			C21H28N3O9PS	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CCSC)C(=O)OC)OC3=CC=CC=C3	YUEGWDXCFQSEJG-QJWXHWFKSA-N	No	1.2	529.128	0
71595644	cyclohexyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]butanoate			C25H33FN3O9P	CCC(C(=O)OC1CCCCC1)NP(=O)(OCC2OCC(O2)N3C=C(C(=O)NC3=O)C)OC4=CC=C(C=C4)F	BLLPKKNPYSDAFM-OZNWCCFTSA-N	No	3	569.194	0
71594675	cyclohexyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-5-methyl-hexanoate			C28H39BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CCC(C)C)C(=O)OC3CCCCC3)OC4=CC=C(C=C4)Br	NQIQCUXUDYKMFK-LRCREICGSA-N	No	4.7	671.161	0
71593230	"ferrous; cyclopenta-1,3-diene; 1-(cyclopenta-1,3-diene-1-carbonyl)-3-[4-[(6-methoxy-8-quinolyl)amino]pentyl]-2,2-dimethyl-imidazolidin-4-one"			C31H36FeN4O3	CC(CCCN1C(=O)CN(C1(C)C)C(=C2C=CC=C2)[O-])NC3=C4C(=CC(=C3)OC)C=CC=N4.[CH-]1C=CC=C1.[Fe+2]	AGCCQWDHOTYRKP-UHFFFAOYSA-M	Yes	NA	568.214	0
71595005	cyclopropylmethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H27ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OCC3CC3)OC4=CC=C(C=C4)Cl	SSHWSKIQBKJJMY-DJNYASFTSA-N	No	1.9	543.117	0
71750784	92569-47-6			C11H10O6	C1=CC=C(C(=C1)C(=O)O)C(=O)OCCC(=O)O	OSXPVFSMSBQPBU-UHFFFAOYSA-N	No	0.6	238.048	0
71595121	phenyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H25ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=CC=C3)OC4=CC=C(C=C4)Cl	NSUJSYDSCUISAT-KGZRXOFVSA-N	No	2.7	565.102	0
71595268	methyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-5-methyl-hexanoate			C23H31BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CCC(C)C)C(=O)OC)OC3=CC=C(C=C3)Br	IQLCPYBNOJKKFX-GIYLQCKCSA-N	No	2.9	603.098	0
71593239	"ferrous; cyclopenta-1,3-diene; N-(6-cyclopenta-1,4-dien-1-ylhexyl)-6-methoxy-quinolin-8-amine"			C26H30FeN2O	COC1=CC(=C2C(=C1)C=CC=N2)NCCCCCCC3=C[CH-]C=C3.[CH-]1C=CC=C1.[Fe+2]	SUQKTBSRUBHOCU-UHFFFAOYSA-N	Yes	NA	442.171	0
71595736	methyl (2R)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C19H23FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)F	KVBLPAMIVAHGGN-MKKZFZKXSA-N	No	0.6	487.116	0
71595553	phenyl 2-methyl-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C25H28N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)(C)C(=O)OC3=CC=CC=C3)OC4=CC=CC=C4	ZFFDDSKZLRNZOY-PJCVMKFHSA-N	No	2.3	545.156	0
71594684	cyclohexyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]butanoate			C25H33ClN3O9P	CCC(C(=O)OC1CCCCC1)NP(=O)(OCC2OCC(O2)N3C=C(C(=O)NC3=O)C)OC4=CC=C(C=C4)Cl	ZJWJROUPBYYTHG-OZNWCCFTSA-N	No	3.5	585.164	0
71594850	cyclobutyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H27ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCC3)OC4=CC=C(C=C4)Cl	NLBWZINRKQJSRN-DJNYASFTSA-N	No	2.1	543.117	0
71594912	phenyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H24Cl2N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=CC=C3)OC4=CC(=C(C=C4)Cl)Cl	LTROCAFLSUORBP-MHMUVZFBSA-N	No	3.4	599.063	0
71595845	tert-butyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H29BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC(C)(C)C)OC3=CC=C(C=C3)Br	NYXPUAJQKBKFRH-DXOGTWSJSA-N	No	2.2	589.082	0
71595546	ethyl (2S)-2-[[(3,4-dichlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C20H24Cl2N3O9P	CCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC(=C(C=C3)Cl)Cl	MVKIKPIBYJLBRT-DMBFMSJWSA-N	No	2.2	551.063	0
71595526	N-[2-[2-(2-furylmethyl)phenyl]-4-oxo-1,3-thiazinan-3-yl]pyridine-4-carboxamide			C21H19N3O3S	C1CSC(N(C1=O)NC(=O)C2=CC=NC=C2)C3=CC=CC=C3CC4=CC=CO4	SEQQVIMNTNWFEK-UHFFFAOYSA-N	No	2.8	393.115	0
71594677	methyl (2S)-4-methyl-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]hexanoate			C23H32N3O9P	CCC(C)CC(C(=O)OC)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3	KCGRZGOVDQQFPH-LRSFTUAFSA-N	No	2.4	525.188	0
71594945	phenyl (2S)-2-[[(4-methoxyphenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C25H28N3O10P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=CC=C3)OC4=CC=C(C=C4)OC	MUHOKBLPPQCWPY-JUQYNADDSA-N	No	2.1	561.151	0
71594588	Dimethyl (trimethoprim)2 Sn(IV)			C30H40N8O6Sn	COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N[Sn](C)(C)NC3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC	SJUNJALNBYQNQI-UHFFFAOYSA-N	No	NA	728.209	0
71593259	"ferrous; cyclopenta-1,3-diene; N-[(1R)-2-[4-[(6-methoxy-8-quinolyl)amino]pentylamino]-1-methyl-2-oxo-ethyl]cyclopenta-1,3-diene-1-carboxamide"			C29H34FeN4O3	CC(CCCNC(=O)C(C)NC(=C1C=CC=C1)[O-])NC2=C3C(=CC(=C2)OC)C=CC=N3.[CH-]1C=CC=C1.[Fe+2]	NNDQPDDZKFLFSC-FAHNZBIQSA-M	Yes	NA	542.198	0
71594812	cyclohexyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]butanoate			C25H34N3O9P	CCC(C(=O)OC1CCCCC1)NP(=O)(OCC2OCC(O2)N3C=C(C(=O)NC3=O)C)OC4=CC=CC=C4	SVFRWEASLMPZTG-GKYVXYGZSA-N	No	2.9	551.203	0
71595116	ethyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C20H25ClN3O9P	CCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)Cl	BSELWXRTAMGADN-JWEARZALSA-N	No	1.5	517.102	0
71595389	cyclohexyl (2S)-2-[[(4-methoxyphenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C25H34N3O10P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCCCC3)OC4=CC=C(C=C4)OC	NRSOCUQAXFFUHH-JUQYNADDSA-N	No	2.3	567.198	0
71595023	isopropyl (2S)-2-[[[(2R,4S)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C21H28N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=CC=CC=C3	OJWKWUZAJXYJTK-POTLDAQOSA-N	No	1.3	497.156	0
71590788	cyclobutyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H27FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCC3)OC4=CC=C(C=C4)F	LVBPIERWQCYNCJ-DJNYASFTSA-N	No	1.5	527.147	0
71592364	N-[4-[(6-Methoxy-8-quinolyl)amino]pentyl]-2-(trimethyl[?]yl)acetamide			C31H43N3O6	CC1CCC2C(C(OC3C24C1CC(O3)(OO4)C)CC(=O)NCCCC(C)NC5=C6C(=CC(=C5)OC)C=CC=N6)C	JKRGQHGJJSMXHE-UACRBWHZSA-N	No	5.1	553.315	0
71595503	isopropyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C21H27BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=CC=C(C=C3)Br	YMMUMIWFUPFFAJ-XDKPRCMTSA-N	No	2	575.067	0
71590771	cyclopentyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C23H30N3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCCC3)OC4=CC=CC=C4	ALSOWUCPUZLOLI-BHYIIHPYSA-N	No	1.8	523.172	0
71593249	"ferrous; cyclopenta-1,3-diene; N-[2-[4-[(6-methoxy-8-quinolyl)amino]pentylamino]-2-oxo-ethyl]cyclopenta-1,3-diene-1-carboxamide"			C28H32FeN4O3	CC(CCCNC(=O)CNC(=C1C=CC=C1)[O-])NC2=C3C(=CC(=C2)OC)C=CC=N3.[CH-]1C=CC=C1.[Fe+2]	BMVLJWWZQYVEPL-UHFFFAOYSA-M	Yes	NA	528.182	0
71595983	butyl (2S)-2-[[(2,4-dichlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H28Cl2N3O9P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=C(C=C(C=C3)Cl)Cl	AABDKWFVDIDSPD-JQKKFCNRSA-N	No	3	579.094	0
71596308	phenyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H25BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=CC=C3)OC4=CC=C(C=C4)Br	QZFAWZHYFQYBIM-KGZRXOFVSA-N	No	2.8	609.051	0
71596632	(2R,3R,4S,5R)-5-[4-amino-5-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol			C15H16FN5O3	C1=CNC=C1C2=CN(C3=C2C(=NC=N3)N)C4C(C(C(O4)CO)O)F	GUJUXHDVYMGOEF-JDTTZNEISA-N	No	0.1	333.124	0
71595731	cyclohexyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H31FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3CCCCC3)OC4=CC=C(C=C4)F	VFMGPMFSGFJGRG-KGZRXOFVSA-N	No	2.4	555.178	0
71594938	cyclohexyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-5-methyl-hexanoate			C28H39ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CCC(C)C)C(=O)OC3CCCCC3)OC4=CC=C(C=C4)Cl	YFLNHVLRMWHJJW-LRCREICGSA-N	No	4.7	627.211	0
71595940	butyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H29FN3O9P	CCCCOC(=O)C(C)NP(=O)(OCC1OCC(O1)N2C=C(C(=O)NC2=O)C)OC3=CC=C(C=C3)F	PSQOLVFWZKFSHB-GRWHTTOJSA-N	No	1.9	529.163	0
71593251	"ferrous; cyclopenta-1,3-diene; N1-(6-cyclopenta-1,3-dien-1-ylhexyl)-N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine"			C31H41FeN3O	CC(CCCNCCCCCCC1=C[CH-]C=C1)NC2=C3C(=CC(=C2)OC)C=CC=N3.[CH-]1C=CC=C1.[Fe+2]	BHMWQIYWVRFESF-UHFFFAOYSA-N	Yes	NA	527.26	0
71594724	methyl (2S)-3-(1H-indol-3-yl)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C27H29N4O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CC3=CNC4=CC=CC=C43)C(=O)OC)OC5=CC=CC=C5	XZRMBEGAIBQHKD-AYRYEWHJSA-N	No	2.3	584.167	0
71594888	cyclopentyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-4-methyl-pentanoate			C26H35BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CC(C)C)C(=O)OC3CCCC3)OC4=CC=C(C=C4)Br	KHYFHLYETQBPDE-YPLLJLSDSA-N	No	3.8	643.129	0
71593204	"ferrous; N-[(1R)-5-amino-1-[4-[(6-methoxy-8-quinolyl)amino]pentylcarbamoyl]pentyl]cyclopenta-1,3-diene-1-carboxamide; cyclopenta-1,3-diene"			C32H41FeN5O3	CC(CCCNC(=O)C(CCCCN)NC(=C1C=CC=C1)[O-])NC2=C3C(=CC(=C2)OC)C=CC=N3.[CH-]1C=CC=C1.[Fe+2]	ZCZCHTQCFMQZHC-IWSXYGJGSA-M	Yes	NA	599.256	0
71590660	(4-fluorophenyl) (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate			C24H25FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=C(C=C3)F)OC4=CC=CC=C4	NBTRNRSKFFKMLN-KGZRXOFVSA-N	No	2.2	549.131	0
71594940	methyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-5-methyl-hexanoate			C23H31ClN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CCC(C)C)C(=O)OC)OC3=CC=C(C=C3)Cl	NGTDVWBENJLKIG-GIYLQCKCSA-N	No	2.8	559.149	0
71750801	Mono(4-hydroxypentyl)phthalate			C13H16O5	CC(CCCOC(=O)C1=CC=CC=C1C(=O)O)O	PDIKFAUTXCJYHZ-UHFFFAOYSA-N	No	2.4	252.1	0
71593247	"ferrous; cyclopenta-1,3-diene; N-[4-[(6-methoxy-8-quinolyl)amino]pentyl]cyclopenta-1,4-diene-1-carboxamide"			C26H29FeN3O2	CC(CCCNC(=C1C=CC=C1)[O-])NC2=C3C(=CC(=C2)OC)C=CC=N3.[CH-]1C=CC=C1.[Fe+2]	MPCKGWMBENERMJ-UHFFFAOYSA-M	Yes	NA	471.161	0
71681561	CCG-203971			C23H21ClN2O3	C1CC(CN(C1)C(=O)C2=CC=CC(=C2)C3=CC=CO3)C(=O)NC4=CC=C(C=C4)Cl	HERLZBNILRVHQN-UHFFFAOYSA-N	No	4.1	408.124	0
71595662	cyclopropylmethyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C22H27FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OCC3CC3)OC4=CC=C(C=C4)F	NXAHSSSJZGULEY-DJNYASFTSA-N	No	1.4	527.147	0
71595296	isopropyl (2S)-2-[[(4-bromophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-5-methyl-hexanoate			C25H35BrN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CCC(C)C)C(=O)OC(C)C)OC3=CC=C(C=C3)Br	GQSWDDJVQOMZBX-OZNWCCFTSA-N	No	3.7	631.129	0
71595664	methyl (2S)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]-5-methyl-hexanoate			C23H31FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(CCC(C)C)C(=O)OC)OC3=CC=C(C=C3)F	AKUHKNKKNWFOLQ-GIYLQCKCSA-N	No	2.3	543.178	0
71593261	"ferrous; cyclopenta-1,3-diene; N-[(1R)-1-[4-[(6-methoxy-8-quinolyl)amino]pentylcarbamoyl]-2-methyl-propyl]cyclopenta-1,3-diene-1-carboxamide"			C31H38FeN4O3	CC(C)C(C(=O)NCCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2)NC(=C3C=CC=C3)[O-].[CH-]1C=CC=C1.[Fe+2]	BRLMGHQCTWXMKK-RNXBWTRYSA-M	Yes	NA	570.229	0
71525251	2-chloro-4-methoxy-N-[2-(3-methylphenoxy)ethyl]benzamide			C17H18ClNO3	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C=C(C=C2)OC)Cl	WZEDCUUDYLVIJJ-UHFFFAOYSA-N	No	3.8	319.098	0
71590769	phenyl (2R)-2-[[(4-fluorophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate			C24H25FN3O9P	CC1=CN(C(=O)NC1=O)C2COC(O2)COP(=O)(NC(C)C(=O)OC3=CC=CC=C3)OC4=CC=C(C=C4)F	CNBRGDJMDHZABD-RGNMJZDOSA-N	No	2.2	549.131	0
71592243	Artemisinin and Mefloquine and Retinol			C51H66F6N2O7	CC1C2CCCC3C24C(OC1=O)OC(CC3)(OO4)C.CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	BPXMESVTVZNROA-LHFFSHFFSA-N	Yes	NA	932.477	0
71587364	Epinephrine acetate			C11H17NO5	CC(=O)O.CNCC(C1=CC(=C(C=C1)O)O)O	CEBXQLPKMNOIHN-FVGYRXGTSA-N	Yes	NA	243.111	0
71751471	130663-39-7			C33H33F3N4O5	CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C.C(=O)(C(F)(F)F)O	ODNCUUDQKVCVBG-JCOPYZAKSA-N	Yes	NA	622.24	0
71586907	Potassium aspartate			C8H14K2N2O9	[H+].[H+].C(C(C(=O)[O-])N)C(=O)[O-].C(C(C(=O)[O-])N)C(=O)[O-].O.[K+].[K+]	YKZPPPNXRZHVGX-PXYKVGKMSA-L	Yes	NA	359.997	0
71776874	Deoxypyridinoline			C18H28N4O7	C1=C(C(=C(C=[N+]1CCCCC(C(=O)[O-])N)O)CC(C(=O)O)N)CCC(C(=O)O)N	ZAHDXEIQWWLQQL-UHFFFAOYSA-N	No	-7.6	412.196	0
71571497	Sulfo-nhs-LC-biotin			C20H29N4NaO9S2	C1C(C(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)[O-].[Na+]	JJGWLCLUQNFDIS-GTSONSFRSA-M	Yes	NA	556.127	0
71749648	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-NDJJZKGWSA-N	No	4.1	874.508	0
71775001	ILOPROST			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-LESJYEESSA-N	No	2.8	360.23	0
71816151	Ceftiofur sodium			C19H16N5NaO7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]	RFLHUYUQCKHUKS-BIDYTWAPSA-M	Yes	NA	545.011	0
71668407	Fk-506			C44H69NO12	CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC	QJJXYPPXXYFBGM-ZIUDIOLZSA-N	No	2.7	803.482	0
71549886	minodronic acid hydrate			C9H16N2O9P2	C1=CC2=NC=C(N2C=C1)CC(O)(P(=O)(O)O)P(=O)(O)O.O.O	SRJHMXGHRQJDPR-UHFFFAOYSA-N	Yes	NA	358.033	0
71752961	vinorelbine			C45H54N4O8	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	GBABOYUKABKIAF-ZRAPSQFISA-N	No	3.6	778.394	0
71571511	Agar			C14H24O9	CC1C(C2C(C(O1)CO2)OC3C(C(C(C(O3)CO)O)OC)O)O	GYYDPBCUIJTIBM-DYOGSRDZSA-N	No	-2.2	336.142	0
71587153	Bleomycin A2 sulfate			C55H86N17O25S4+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)O	WUIABRMSWOKTOF-OYALTWQYSA-O	Yes	NA	1512.486	1
71750775	Monensin sodium salt			C36H61NaO11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)[O-])OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C.[Na+]	XOIQMTLWECTKJL-HDJKKNJFSA-M	Yes	NA	692.411	0
71527022	Ganglioside GM3			C59H107N2NaO21	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)C(C=CCCCCCCCCCCCCC)O.[Na+]	GGQRTSSCXQEZNW-BLVJLEROSA-M	Yes	NA	1202.726	0
71587120	UNII-7LN1X0A80V			C71H112Cl2N24O18S	CC(C)CC(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4.Cl.Cl	VMJYQBARVAILCT-RDVJJKDBSA-N	Yes	NA	1690.768	0
71581482	Peptide YY (3-36), human			C180H279N53O54	CCC(C)C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CNC=N6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)N)N	AUHJXHCVECGTKR-RIBGVNDISA-N	No	-14.9	4048.075	0
71656191	Dolutegravir sodium monohydrate			C20H21F2N3NaO6+	CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O.O.[Na+]	UDYLZWGOPQBQQT-ZSYJTXGQSA-N	Yes	NA	460.13	1
71684354	Enterolactone			C18H18O4	C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O	HVDGDHBAMCBBLR-XPCCGILXSA-N	No	3.3	298.121	0
71607271	AKOS016013983			C21H23N3O7S	CC1=C(OC(=O)O1)COC(=O)C2C(SC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)N)(C)C	ZKUKMWMSYCIYRD-VBCSKYIJSA-N	No	1.7	461.126	0
71586779	Chlorpheniramine Tannate			C92H71ClN2O46	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O	KOOFUFFGNZKXFG-HBNMXAOGSA-N	Yes	NA	1974.297	0
71571512	hygromycin b			C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-BJNMFVRTSA-N	No	-6.6	527.233	0
71668325	13-Dihydrodaunorubicin			C27H32NO10+	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(C)O)O)[NH3+])O	HJEZFVLKJYFNQW-FKKRWUELSA-O	No	1.8	530.203	1
71725096	Indicine N-oxide			C15H25NO6	CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O	DNAWGBOKUFFVMB-ITAPCVNMSA-N	No	-1	315.168	0
71684421	11-dehydrothromboxane B2			C20H32O6	CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O	KJYIVXDPWBUJBQ-ACXZMJBWSA-N	No	2.6	368.22	0
71717295	DANOPREVIR			C35H46FN5O9S	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6	ZVTDLPBHTSMEJZ-UPZRXNBOSA-N	No	3.3	731.3	0
71773446	cefpirome sulfate			C22H24N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-].OS(=O)(=O)O	RKTNPKZEPLCLSF-GNERTXCBSA-N	Yes	NA	612.077	0
71586822	Carnosine hydrochloride			C9H15ClN4O3	C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN.Cl	HIXYEIRACBUSON-FJXQXJEOSA-N	Yes	NA	262.083	0
71719621	TIAMULIN FUMARATE			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-AAPWSNQDSA-N	Yes	NA	609.334	0
71776465	17459-92-6			C45H52N4O18	CC1=C(NC(=C1CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C=C6C(=C(C(=O)N6)C=C)C	SCJLWMXOOYZBTH-JLVMITLISA-N	No	-0.2	936.328	0
71768143	nicotinate-adenine dinucleotide phosphate			C21H23N6O18P3-4	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)([O-])[O-])O)O)O)C(=O)[O-]	QOTXBMGJKFVZRD-HISDBWNOSA-J	No	-6	740.028	-4
71684684	geneticin			C20H40N4O10	CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O	BRZYSWJRSDMWLG-OBOPTQIOSA-N	No	-5.8	496.274	0
71587201	Magnesium gluconate			C12H26MgO16	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.O.[Mg+2]	HJWFTNWQKDPLAS-SYAJEJNSSA-L	Yes	NA	450.107	0
71684620	Manumycin A			C31H38N2O7	CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)O	TWWQHCKLTXDWBD-CZOHXORFSA-N	No	4.1	550.268	0
71587191	ferric citrate dihydrate			C6H9FeO9	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Fe+3]	OCVTTZCALKPMIU-UHFFFAOYSA-K	Yes	NA	280.96	0
71668406	88899-55-2			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-VMFJIIHESA-N	No	6	622.408	0
71593923	BIFENTHRIN			C23H22ClF3O2	CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3	OMFRMAHOUUJSGP-OSRFAHOBSA-N	No	6	422.126	0
71576667	Grazoprevir hydrate	D10639		C38H52N6O10S	CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1.O	RXSARIJMSJWJLZ-CIAYNJNFSA-N	Yes	NA	784.347	0
71749436	Ibuprofen Acyl-|A-D-glucuronide (mixture of diastereomers)			C19H26O8	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O	ABOLXXZAJIAUGR-QIEHFROSSA-N	No	2	382.163	0
71524563	Corydalmine			C20H23NO4	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC	DIHXHTWYVOYYDC-MRXNPFEDSA-N	No	2.9	341.163	0
71774773	Vitamin B12a			C62H93ClCoN13O15P+	[HH].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH-].Cl.[Co+3]	TUMIEHFYGNUNBB-JJUQEKPGSA-L	Yes	NA	1384.567	1
71773139	111863-73-1			C64H107N25O19S2	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(=O)O)C(C)CC)CCCN=C(N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)N)C(=O)N)C	VDURFYRODPWWLV-OGKRBCGNSA-N	No	-10.5	1593.762	0
71586757	cocarboxylase			C12H18N4O7P2S	[H+].CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)(O)[O-]	AYEKOFBPNLCAJY-UHFFFAOYSA-N	Yes	NA	424.037	0
71586979	Bicisate dihydrochloride			C12H26Cl2N2O4S2	CCOC(=O)C(CS)NCCNC(CS)C(=O)OCC.Cl.Cl	HKASNZKRIQURIX-BZDVOYDHSA-N	Yes	NA	396.071	0
71729965	MEZLOCILLIN SODIUM			C21H24N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]	GTGQRSIMEUWHPA-WWTFEFDFSA-M	Yes	NA	561.096	0
71775015	gadodiamide			C16H31GdN5O9	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)O)CC(=O)O)CC(=O)O.O.[Gd]	UOYVVCVWMMGFHR-UHFFFAOYSA-N	Yes	NA	595.136	0
71684641	KT 5720			C32H31N3O5	CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O	ZHEHVZXPFVXKEY-KPNMDXRMSA-N	No	5.1	537.226	0
71587692	Dexlansoprazole sesquihydrate			C32H34F6N6O7S2	CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F.CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F.O.O.O	XTQWZVSRVXCIGB-BBBDYAHLSA-N	Yes	NA	792.183	0
71700183	1-{2-[(3-ethylphenyl)amino]-2-oxoethyl}-6-oxo-1,6-dihydropyridine-3-carboxylic acid			C16H16N2O4	CCC1=CC(=CC=C1)NC(=O)CN2C=C(C=CC2=O)C(=O)O	DZJOJMJMCWMOFT-UHFFFAOYSA-N	No	1.3	300.111	0
71684517	Leptomycin B			C33H48O6	CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C	YACHGFWEQXFSBS-JMYFDBNZSA-N	No	7.9	540.345	0
71684638	Docosahexaenoic acid ethyl ester			C24H36O2	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC	TYLNXKAVUJJPMU-PWQIQEKYSA-N	No	8.7	356.272	0
71587955	UNII-T4H02O147G			C34H39ClN4O6	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CC=C)OC(=O)N6CCC(CC6)N7CCCCC7)O.Cl	UWNITDCAZZJJFF-GXUZKUJRSA-N	Yes	NA	634.256	0
71718495	Cefcanel daloxate			C27H27N5O9S3	CC1=C(OC(=O)O1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)OC(=O)C(C)N)CSC5=NN=C(S5)C	AMMYEZPDRKXESR-CEJYENBDSA-N	No	1	661.097	0
71729967	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-TUMOPFDVSA-N	No	4.2	834.545	0
71571498	Sulphosuccinimidyl-6-(biotinamido)hexanoate			C20H30N4O9S2	C1C(C(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)O	UQZHJQWIISKTJN-YALINYFNSA-N	No	-0.3	534.145	0
71729958	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-JNQYENBPSA-N	No	2.1	842.514	0
71586928	Relyte			C6H10K2MgO7+6	[H+].[H+].[H+].[H+].[H+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[K+].[K+]	YTASFZABRKCXQE-UHFFFAOYSA-P	Yes	NA	295.955	6
71607269	Aglepristone			C29H37NO2	CC=CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	RTCKAOKDXNYXEH-WJVJLIFESA-N	No	4	431.282	0
71576678	1231930-82-7			C28H36F2N8O3S	CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F.CS(=O)(=O)O	NCJPFQPEVDHJAZ-UHFFFAOYSA-N	Yes	NA	602.26	0
71587559	Mdl-74156			C19H22N2O3	C1C2CC3CC(CC1N3CC2O)OC(=O)C4=CNC5=CC=CC=C54	MLWGAEVSWJXOQJ-DGFHDRRVSA-N	No	3.2	326.163	0
71571306	PF-06282999			C13H12ClN3O3S	COC1=C(C=C(C=C1)Cl)C2=CC(=O)NC(=S)N2CC(=O)N	ICYNYWFGIDGBRD-UHFFFAOYSA-N	No	1	325.029	0
71591568	diplodiatoxin			C18H28O4	CC1CC(C2C(C1)C=C(C(C2(C)C(=O)CCO)C(=O)O)C)C	SFTQDPVLDKOILY-XUDVXSGKSA-N	No	2.3	308.199	0
71584481	Ulixertinib hydrochloride			C21H23Cl3N4O2	CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)Cl.Cl	DKGYQCPFBWFTHM-FSRHSHDFSA-N	Yes	NA	468.089	0
71531543	Neferine			C38H44N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC	MIBATSHDJRIUJK-ZWXJPIIXSA-N	No	6.7	624.32	0
71749672	11-Keto-beta-boswellic acid			C30H46O4	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	YIMHGPSYDOGBPI-YEIMTCQQSA-N	No	7.2	470.34	0
71773124	Benzoylaconine			C32H45NO10	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	DHJXZSFKLJCHLH-CZLKEMKWSA-N	No	-0.3	603.304	0
71748255	1467057-23-3			C19H16ClNO3	C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=C3)C(=CN4)C(=O)O)Cl)O	FHQXLWCFSUSXBF-UHFFFAOYSA-N	No	3.6	341.082	0
71750701	4-Methylumbelliferyl-6-sulfo-2-acetamido-2-deoxy-beta-glucopyranoside			C18H21NO11S	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)COS(=O)(=O)O)O)O)NC(=O)C	FEMWMNCEGXUBRL-FGTAOJJYSA-N	No	-1.7	459.084	0
71684366	59894-07-4			C20H32O5	CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O	VSRXYLYXIXYEST-RJBWQQQPSA-N	No	2.4	352.225	0
71587681	AGN 194204			C24H32O2	CC(=CC(=O)O)C=CC1CC1(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	BOOOLEGQBVUTKC-YZNRPKAOSA-N	No	7.3	352.24	0
71719035	Artelinic acid			C23H30O7	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C	UVNHKOOJXSALHN-LBIQBRDBSA-N	No	4.1	418.199	0
71737803	1-Oleoyl-2-stearoylphosphatidylcholine			C44H87NO8P+	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	NMJCSTNQFYPVOR-MABZOTNRSA-O	No	14.8	788.617	1
71665428	Resolvin D3			C22H32O5	CCC=CCC(C=CC=CCC(C=CC=CC=CC(CCC(=O)O)O)O)O	QBTJOLCUKWLTIC-UZAFJXHNSA-N	No	2.9	376.225	0
71597152	alpha-Amyrin acetate			C32H52O2	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C	UDXDFWBZZQHDRO-RSZOSKJISA-N	No	9.6	468.397	0
71627301	aclacinomycin N			C42H56NO15+	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)[NH+](C)C)O	CPUWOKRFRYWIHK-BPPBZOKFSA-O	No	3.8	814.365	1
71587865	UNII-DRG21OQ517			C23H25ClN2O	C1C2CC3(CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4)C5=CC=C(C=C5)Cl	CAOTVXGYTWCKQE-RZTFFZPQSA-N	No	4.7	380.166	0
71752118	ent-Rosuvastatin Lactone			C22H26FN3O5S	CC(C)C1=NC(=NC(=C1C=CC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)N(C)S(=O)(=O)C	SOEGVMSNJOCVHT-RJCHQFKYSA-N	No	2.4	463.158	0
71752133	879208-42-1			C16H23Cl2N3O2	COC1=CC(=C(C=C1C(=O)NCC2CCN3C2CCC3)Cl)N.Cl	TVWDAUMNWKAMIX-LPJGFKLNSA-N	Yes	NA	359.117	0
71587369	Sodium 5,6-benzylideneascorbate			C13H11NaO6	C1C(OC(O1)C2=CC=CC=C2)C3C(=C(C(=O)O3)O)[O-].[Na+]	JLUAVHQVEFDQEO-ZKZAMAJLSA-M	Yes	NA	286.045	0
71526737	Macimorelin acetate	D10562		C28H34N6O5	CC(=O)O.CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)NC=O)N	WVDSKQXKCDZXLH-OHIDFYLOSA-N	Yes	NA	534.259	0
71718453	SPARSOMYCIN			C13H19N3O5S2	CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC	XKLZIVIOZDNKEQ-CKIHNWHUSA-N	No	-1.7	361.077	0
71595470	Asperentin			C16H20O5	CC1CCCC(O1)CC2CC3=CC(=CC(=C3C(=O)O2)O)O	WOMKDMUZNBFXKG-SKGBEAKQSA-N	No	3.3	292.131	0
71773129	Aconine			C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-FTGRXMHRSA-N	No	-2.5	499.278	0
71587813	UNII-T05UG0DBFB			C17H22Cl2N4	CN1CC2CN(CC2C1)C3=NN=C(C=C3)C4=CC=CC=C4.Cl.Cl	PGTCSMQEIJMZTJ-JSXJMZBESA-N	Yes	NA	352.122	0
71812623	CHEMBL2409564			C32H27F3N4O4	C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=C(OC(=N5)C6=CC=CC=C6)C(F)(F)F	OTWNXWHEBKCAMK-UHFFFAOYSA-N	No	7.1	588.198	0
71573444	1beta-Hydroxyalantolactone			C15H20O3	CC1CCC(C2(C1=CC3C(C2)OC(=O)C3=C)C)O	FRNIMDDQCZHAFA-SCFTVSGOSA-N	No	2.2	248.141	0
71729979	MLN4924			C21H25N5O4S	C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4C5CC(C(C5)O)COS(=O)(=O)N	MPUQHZXIXSTTDU-ZIODWWTISA-N	No	1.7	443.163	0
71773433	Oxysophoridine			C15H24N2O2	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]	XVPBINOPNYFXID-ACTGZQEFSA-N	No	1	264.184	0
71720685	Nourseothricin			C19H34N8O8	C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCCN)N)O	NRAUADCLPJTGSF-ZPGVOIKOSA-N	No	-5.5	502.25	0
71751102	80095-44-9			C14H17KN2O11S	CC(=O)NC1C(C(C(OC1OC2=CC=C(C=C2)[N+](=O)[O-])COS(=O)(=O)[O-])O)O.[K+]	OWFVRPVXAZQCAE-XAWYEFCRSA-M	Yes	NA	460.019	0
71748814	88411-77-2			C25H34O7	CCCC1OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)O	JBVVDXJXIDYDMF-GVTADUIWSA-N	No	1.3	446.23	0
71628324	17-(Cyclopropylmethyl)-4,14-dimethoxymorphinan-6-one hydrochloride			C22H30ClNO3	COC1=CC=CC2=C1C34CCN(C(C2)C3(CCC(=O)C4)OC)CC5CC5.Cl	MMOBYZBXXHEAAX-NCBCLDNOSA-N	Yes	NA	391.191	0
71528811	Resveratroloside			C20H22O8	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O	RUOKEYJFAJITAG-FSONJKCJSA-N	No	1.7	390.131	0
71720240	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-BEEVBQKTSA-N	No	0.6	1663.492	0
71720116	mycalolide b			C52H74N4O17	CC1C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)C=CCC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)O)C)OC)OC	ZYDMLFOHENLMIN-IEUMCZPDSA-N	No	5	1026.505	0
71587281	Meglumine ioglicate			C20H29I3N4O10	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCC(=O)NC)I.CNCC(C(C(C(CO)O)O)O)O	SBVRILUQXIOGSI-WZTVWXICSA-N	Yes	NA	865.902	0
71545939	Eupalinolide A			C24H30O9	CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2	HPWMABTYJYZFLK-IAQZCCQJSA-N	No	1.2	462.189	0
71752555	21462-56-6			C21H19I4NO10	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3C(C(C(C(O3)C(=O)O)O)O)O)I)I)CC(C(=O)O)N	RGHRJBIKIYUHEV-OBOXGAGSSA-N	No	0.8	952.719	0
71773169	Rebaudioside D			C50H80O28	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O	RPYRMTHVSUWHSV-CUZJHZIBSA-N	No	-4.4	1128.484	0
71771834	Methotrimeprazine sulfoxide			C19H24N2O2S	CC(CN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)OC)CN(C)C	CUJAZGOWDHBZEI-SHACYNPGSA-N	No	3.4	344.156	0
71587842	Davalintide			C152H248N50O49S2	CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(=O)N)NC(=O)C(CCCCN)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)C(C)O	SLYFITHISHUGLZ-QPMCIWSFSA-N	No	-18.6	3622.793	0
71587660	UNII-T82925JPLC			C30H49ClN2O6	CCCCN(CCCC)C(=O)CN1CC(C(C1CC(C)(C)CCC)C(=O)O)C2=CC3=C(C(=C2)OC)OCO3.Cl	KMKKFZCVBRAWNX-KQQHTNMISA-N	Yes	NA	568.328	0
71587762	UNII-5O2BWE72H6			C28H35F3N2O5	CC1CCC(N1CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCOCC4)C.C(=O)(C(F)(F)F)O	OHBFCJRSEWUPBT-MUCZFFFMSA-N	Yes	NA	536.25	0
71545751	Curcumol			C15H24O2	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C	QRMPRVXWPCLVNI-CAEXGNQWSA-N	No	2.8	236.178	0
71587841	AC 2307			C154H252N50O51S2	CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(=O)N)NC(=O)C(CCCCN)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)C(C)O.CC(=O)O	NVUKDWGDTWGJSK-WOWZFUDWSA-N	Yes	NA	3682.814	0
71694446	Zederone			C15H18O3	CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C	CVIVANCKIBYAOP-WSQYCBKMSA-N	No	2.5	246.126	0
71587288	Savoxepin mesylate			C26H30N2O4S	CS(=O)(=O)O.C1CCC(C1)CN2CCC3=C(CC2)C4=C(C=CC(=C4)C#N)OC5=CC=CC=C35	PDYLRPIUJQGVNY-UHFFFAOYSA-N	Yes	NA	466.193	0
71531773	17-oxo-5-androsten-3beta-yl 4-chlorobenzoate			C26H31ClO3	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OC(=O)C5=CC=C(C=C5)Cl)C	NODJIUHYSGXDLK-BNCSLUSBSA-N	No	6.1	426.196	0
71728346	Asperentin			C16H20O5	CC1CCCC(O1)CC2CC3=CC(=CC(=C3C(=O)O2)O)O	WOMKDMUZNBFXKG-XAWKZAOJSA-N	No	3.3	292.131	0
71761007	Rupestonic acid			C15H20O3	CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O	ZFHSKBJBODQVBX-UHFFFAOYSA-N	No	2.4	248.141	0
72473654	NA			C46H94N4	CCCCCCCCC=CCCCCCCCCN(CCCCN(CCCCCCCCC=CCCCCCCCC)CCCN)CCCN	KCPZNUAIWIPFHF-UHFFFAOYSA-N	No	15.6	702.748	0
72193864	AS1842856			C18H22FN3O3	CCN1C=C(C(=O)C2=C(C(=C(C=C21)NC3CCCCC3)F)N)C(=O)O	MOMCHYGXXYBDCD-UHFFFAOYSA-N	No	3.6	347.165	0
72316148	186392-43-8			C21H22ClN3O4	CN(C(=O)C(C(CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O)OC	WEQLRDLTRCEUHG-UHFFFAOYSA-N	No	3.2	415.13	0
72201066	Cardiotoxin, cobra			C299H486N80O78S11	CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C1=O)CCCCN)CO)CO)CC(C)C)CC(C)C)C(C)C)CCCCN)CC3=CC=C(C=C3)O)C(C)C)C(=O)NC4CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CC(=O)N)C(C)O)CC(=O)O)CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C5CSSCC6C(=O)N7CCCC7C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8CCCC8C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6)C(C)O)CCCCN)CC9=CC=C(C=C9)O)CC1=CC=CC=C1)CC(C)C)C(C)C)CC(C)C)CCCCN)CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N5)CCCNC(=N)N)CCCCN)C(C)C)C(C)C)CCSC)CCCCN)CC(=O)N)CO)C(C)C)CCSC)CC1=CC=CC=C1)CCSC)CCCCN)CC1=CC=C(C=C1)O)CC(C)C)CC(=O)N)CCCCN)C	GCDJGEWSHKXMFB-KLSUCABJSA-N	No	-13.1	6800.355	0
72310008	NA			C24H29FN6O4	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)C3=NC=NN3C	QAMJBKXUQQOLPQ-UHFFFAOYSA-N	No	2.6	484.223	0
72200610	1,6-dihydro-beta-NAD			C21H27N7O14P2-2	C1C=CC(=CN1C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	QVQHBKNZCMZBKP-NNYOXOHSSA-L	No	-6	663.109	-2
72193694	GGGGGGGGGG			C100H121N50O58P9	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O	SSJJWVREPZVNBF-DGXVIIAXSA-N	No	-24	3229.573	0
72376318	BRIMONIDINE TARTRATE			C15H16BrN5O6	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br.C(C(C(=O)O)O)(C(=O)O)O	QZHBYNSSDLTCRG-YKWZRPGSSA-N	Yes	NA	441.028	0
72376475	TETRAPHENYLPORFYRIN			C44H48N4	C1CC2C(C3C=CC(N3)C(C4CCC(N4)C(C5C=CC(N5)C(C1N2)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9	VTVCDLZZWRRMIO-UHFFFAOYSA-N	No	7.1	632.388	0
72187527	tripamide			C16H20ClN3O3S	C1CC2CC1C3C2CN(C3)NC(=O)C4=CC(=C(C=C4)Cl)S(=O)(=O)N	UHLOVGKIEARANS-FZMOHWGLSA-N	No	2.6	369.091	0
72165119	NIFURATEL			C10H11N3O5S	CSCC1CN(C(=O)O1)N=CC2=CC=C(O2)[N+](=O)[O-]	SRQKTCXJCCHINN-ORMNHXAVSA-N	No	0.7	285.042	0
72204623	Resolvin E3			C20H30O4	CCC(C(C=CC=CC=CCC=CCC=CCCCC(=O)O)O)O	WYCMUVNNXSREQB-AZOGICFMSA-N	No	3.6	334.214	0
72201062	Shincomycin A			C45H75NO17	CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)O)(C)O)N(C)C)C=O)C)C)COC5C(C(C(C(O5)C)O)OC)OC	ASTFWUOOFYUYEK-CMNDLUGGSA-N	No	0.9	901.503	0
72751113	NA			C11H16N2O5	CC(C(=O)NC1(CCC2C1C2C(=O)O)C(=O)O)N	UPSXYNJDCKOCFD-UHFFFAOYSA-N	No	-3.5	256.106	0
72978663	ABP 688			C15H16N2O	CC1=CC=CC(=N1)C#CC2=CC(=NOC)CCC2	CNNZLFXCUQLKOB-UHFFFAOYSA-N	No	2.4	240.126	0
72972196	NA			C30H54O4	CC(=CCCC=C(C)CCC=C(C)CCC(C(C)(C)O)O)CCC=C(C)CCC(C(C)(C)O)O	NPWAQSYSDCQSKY-UHFFFAOYSA-N	No	7	478.402	0
72664423	NA			C29H38N2O3	CN(C)CCCOC1=CC=C(C=C1)C=C2CCC(=CC3=CC=C(C=C3)OCCCN(C)C)C2=O	AKERQZTUCNLYPR-UHFFFAOYSA-N	No	5.3	462.288	0
72705831	CHEMBL2441313			C20H20N2O	C1CC1C(C2=CC=C(C=C2)OCC3=CC=CC=C3)N4C=CN=C4	BLQFJRXEEBVYTR-UHFFFAOYSA-N	No	3.9	304.158	0
72710847	JBP-485			C8H12N2O4	C1C(CN2C1C(=O)NC(C2=O)CO)O	FUYZNZHRVJWTLT-VZLNHYCJSA-N	No	-1.7	200.08	0
72705832	CHEMBL2441314			C19H19N3O	C1CC1C(C2=CC=C(C=C2)OCC3=CC=CC=C3)N4C=NC=N4	BOXNZAPVQCNLTH-UHFFFAOYSA-N	No	3.8	305.153	0
72678862	NA			C24H20N2O3	COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)N3C=NC4=CC=CC=C43)OC	FTDNFIVXYNLSAV-UHFFFAOYSA-N	No	4.8	384.147	0
72976626	NA			C26H26Cl2N4O	C1CN(CCN1CC=CCNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=C(C(=CC=C4)Cl)Cl	ZMYOIZHRXABMFZ-UHFFFAOYSA-N	No	5	480.148	0
72705834	CHEMBL2441316			C19H20N4O	C1CC1C(C2=CC=C(C=C2)OCC3=CC=CC=C3)NN4C=NN=C4	IWDUFTWBCOAQKT-UHFFFAOYSA-N	No	3.6	320.164	0
72705833	CHEMBL2441315			C21H22N2O	CC1=CN(N=C1)C(C2CC2)C3=CC=C(C=C3)OCC4=CC=CC=C4	KWUPIVSYWPGHCV-UHFFFAOYSA-N	No	4.4	318.173	0
72705835	CHEMBL2441317			C24H22N2OS	C1CC1C(C2=CC=C(C=C2)OCC3=CC=CC=C3)NC4=NC5=CC=CC=C5S4	WJAXUNICZJISGF-UHFFFAOYSA-N	No	6.4	386.145	0
72960092	Dabigatran etexilate mesylate			C35H45N7O8S	CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N.CS(=O)(=O)O	XETBXHPXHHOLOE-UHFFFAOYSA-N	Yes	NA	723.305	0
72710628	UNII-B1N53L892B			C21H26N7NaO14P2	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N.[Na+]	OGCURMAMSJFXSG-QYZPTAICSA-M	Yes	NA	685.091	0
72734332	Bovilene	D04160		C23H30O6	COC(=O)CCC=C=CCC1C(CC(C1C=CC(COC2=CC=CC=C2)O)O)O	BYNHBQROLKAEDQ-CNDPCGPLSA-N	No	1.6	402.204	0
72710678	UNII-U344O7USRD			C16H34N2O6	C[N+](C)(C)CCCCCC[N+](C)(C)C.C(C(C(=O)[O-])O)(C(=O)[O-])O	XQYVGVKPIWLENM-LREBCSMRSA-L	Yes	NA	350.242	0
72728820	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-UHFFFAOYSA-N	No	4.3	639.377	0
72543801	Cefditoren			C19H18N6O5S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	KMIPKYQIOVAHOP-LWJMVPTMSA-N	No	0.7	506.05	0
72995332	Apilimod mesylate			C25H34N6O8S2	CC1=CC=CC(=C1)C=NNC2=NC(=NC(=C2)N3CCOCC3)OCCC4=CC=CC=N4.CS(=O)(=O)O.CS(=O)(=O)O	GAJWNIKZLYZYSY-UHFFFAOYSA-N	Yes	NA	610.188	0
72699160	SOFOSBUVIR			C22H29FN3O9P	CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3	TTZHDVOVKQGIBA-KVOQBTHKSA-N	No	1	529.163	0
72941827	UNII-PQQ8L7Z138			C19H23N3O4	CN1C2CC(C1C3CC4=C(C(N3C2C#N)CO)C(=CC=C4)OC)C(=O)O	YGWHMSNGVVTUIT-BJXUOIJQSA-N	No	-1.7	357.169	0
72734290	DALFOPRISTIN	"C08033;D00853"		C34H50N4O9S	CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	SUYRLXYYZQTJHF-PSUTZUHDSA-N	No	2.2	690.33	0
72941547	UNII-2OGX6YHQ1F			C12H21N3O6	C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N	KRGPXXHMOXVMMM-SMOXQLQSSA-N	No	-8.2	303.143	0
72734349	Deforolimus	D08900		C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-SXVXPMCXSA-N	No	5.9	989.563	0
72941795	UNII-18D1V854HG			C18H24ClN3O7	C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])Cl)O.C(=CC(=O)O)C(=O)O	OHUSJUJCPWMZKR-FEGZNKODSA-N	Yes	NA	429.13	0
72941568	Ledakrin			C18H24Cl2N4O3	CN(C)CCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-].O.Cl.Cl	NHZMLGQMVDPHND-UHFFFAOYSA-N	Yes	NA	414.123	0
72698618	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-KOPWYESNSA-N	No	6.9	785.352	0
72710794	UNII-2V4M6ABH0V			C18H24ClN3O2	C1CC1COC2=CC(=C(C=C2C(=O)NC3CN4CCC3CC4)Cl)N	DBQMQBCSKXTCIJ-MRXNPFEDSA-N	No	2.5	349.156	0
72734323	Sitafloxacin	D02475		C38H42Cl2F4N6O9	C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F.C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F.O.O.O	MPORYQCGWFQFLA-ONPDANIMSA-N	Yes	NA	872.233	0
72734319	UNII-POY3S0T3BD	D01881		C17H39N5O14S2	CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN)OC)O)N)N)N.OS(=O)(=O)O.OS(=O)(=O)O	TYNZVWXDLOJTIM-QQFWICJTSA-N	Yes	NA	601.193	0
72710702	Corilagin			C27H22O18	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O	TUSDEZXZIZRFGC-VPIGZIKCSA-N	No	0.1	634.081	0
72710688	UNII-1ZJR117WBQ			Fe4H18O30P6	O.O.O.O.O.O.O.O.O.[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]	VYRMLVOEDYFANG-UHFFFAOYSA-B	Yes	NA	907.571	0
72941779	Banoxantrone dihydrochloride			C22H30Cl2N4O6	C[N+](C)(CCNC1=C2C(=C(C=C1)NCC[N+](C)(C)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O)[O-].Cl.Cl	SBWCPHUXRZRTDP-UHFFFAOYSA-N	Yes	NA	516.154	0
72679317	Mefentanyl hydrochloride			C23H31ClN2O	CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3.Cl	GQIWDGKLQJBQJU-UHFFFAOYSA-N	Yes	NA	386.212	0
72734351	760981-83-7	D09965		C43H65FN6O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)(C)F)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=N4)C5=CC(=CC=C5)N)C	IXXFZUPTQVDPPK-QIFQIIIXSA-N	No	4.3	844.475	0
72941824	UNII-SQD60KZ8RJ			C167H270N52O46	CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC5=CNC=N5)N	NHMJBXFCQMBYCP-ZBLLYJRDSA-N	No	-16.7	3741.042	0
72734329	Enpiroline phosphate [USAN]	D04005		C19H21F6N2O5P	C1CCNC(C1)C(C2=CC(=NC(=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)O.OP(=O)(O)O	YCAFBJQXADKUSD-RVXRQPKJSA-N	Yes	NA	502.109	0
72941839	UNII-O889MR47PQ			C19H21ClFN5O4	CON=C1CN(CC12CNC2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5CC5)C(=O)O)F.Cl	IFPBSRFVNPCZMK-UHFFFAOYSA-N	Yes	NA	437.127	0
72941960	BMS-875944			C122H203N45O36S2	CC(C)CC(C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CSSCC(C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O)N)N.CC(=O)O	CSCRVECIUAAPGG-OLHXVTPGSA-N	Yes	NA	2939.491	0
72551426	PHYSALIN D			C28H32O11	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C	DUGJJSWZRHBJJK-IFSNGKJOSA-N	No	-0.8	544.194	0
72789451	89270-28-0			C62H111N11O13	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CCO)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	ZPZHKIOMBYYVRD-UHFFFAOYSA-N	No	6.3	1217.836	0
72941483	Sporidesmin C			C18H20ClN3O6S3	CN1C2CSSSC3(C1=O)C(C4(C(N3C2=O)N(C5=C(C(=C(C=C54)Cl)OC)OC)C)O)O	VUWFDUNAWUUIJJ-UHFFFAOYSA-N	No	0.4	505.02	0
72941926	UNII-3VKL9K971D			C20H26BrNO2S2	CC(CNC1COC2=CC=CC=C2SC1)CSC3=CC=CC=C3OC.Br	CUWFVJMNULNBTG-IDVLALEDSA-N	Yes	NA	455.059	0
72774967	Umirolimus			C55H87NO14	CCOCCOC1CCC(CC1OC)CC(C)C2CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)OC)C)C)C)OC)O)C)C	YYSFXUWWPNHNAZ-UHFFFAOYSA-N	No	6.8	985.613	0
72941924	UNII-E892TW82D9			C19H21N3O4	CN(C)CC1CC1C2=CNC3=C2C=C(C=C3)C#N.C(=CC(=O)O)C(=O)O	QYXJWBDKQAIHJM-ZMPXXIOZSA-N	Yes	NA	355.153	0
72941671	AL-1			C19H22O5	CC#CC#CC=C1C2C(O2)C3(O1)CCC(CO3)OC(=O)CC(C)C	IZOBIZVXEKNCNN-ZNQIEUMMSA-N	No	2.7	330.147	0
72941489	Sci des-(B30)			C253H376N64O75S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CN=CN2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	KLLRRCNOCWDFMV-SEZFUXCESA-N	No	-12.2	5704.597	0
72710747	UNII-58I545M8NQ			C30H28N6O6S4	CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C)O	IMGTYEJTVRXGLW-LRESJZTJSA-N	No	1	696.095	0
72720474	Deposiston			C45H58O7S	CC(C)S(=O)(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4(C#C)O)C.CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C	GBBLXLZDAKZQGW-XOCSYMDRSA-N	Yes	NA	742.39	0
72987608	Nuezhenide			C31H42O17	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O	STKUCSFEBXPTAY-UHFFFAOYSA-N	No	-2.2	686.242	0
72727933	Ligustroside			C25H32O12	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O	GMQXOLRKJQWPNB-UHFFFAOYSA-N	No	-0.1	524.189	0
72792429	SQ 31906 Lactone			C23H34O6	CCC(C)C(=O)OC1CC=CC2=CC(C(C(C12)CCC3CC(CC(=O)O3)O)C)O	JCXABYACWXHFQQ-XAFXHSNKSA-N	No	2.5	406.236	0
72728371	Ganoderenic Acid A			C30H42O7	CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O	OVUOUFPIPZJGME-UHFFFAOYSA-N	No	2.3	514.293	0
72710673	Echitamine			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-GWOIXLOFSA-N	No	0.7	385.213	1
72941582	Dulcoside A			C38H60O17	CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)O)O)O)O	CANAPGLEBDTCAF-NTIPNFSCSA-N	No	-0.7	788.383	0
72793904	Iberdomide hydrochloride	D11135		C25H28ClN3O5	C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3OCC4=CC=C(C=C4)CN5CCOCC5.Cl	VVHQVXXPZDALDV-BOXHHOBZSA-N	Yes	NA	485.172	0
72727112	Resveratroloside			C20H22O8	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O	RUOKEYJFAJITAG-UHFFFAOYSA-N	No	1.7	390.131	0
72710739	UNII-99HYH9K6MZ			C25H28N2O2	CCN(CC)C(=O)C1=CC2=C(C=C1)C(=C3CC4CCC(C3)N4)C5=CC=CC=C5O2	MISSUZBVOCUXTG-KDURUIRLSA-N	No	3.7	388.215	0
72982958	Zederone			C15H18O3	CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C	CVIVANCKIBYAOP-UHFFFAOYSA-N	No	2.5	246.126	0
73014123	managlinat dialanetil			C21H33N4O5PS	CCOC(=O)C(C)NP(C1=CC=C(O1)C2=C(SC(=N2)N)CC(C)C)NC(C)C(=O)OCC	JGCMEVUWRCNKKE-KBPBESRZSA-N	No	3.8	484.191	0
73188274	NA			C6H9N5O	C1CN=C2C(=N1)C(=O)NC(N2)N	FMXISFBIIIIIAA-UHFFFAOYSA-N	No	-2.2	167.081	0
73014011	AC-264613			C19H18BrN3O2	CC(=NNC(=O)C1C(CNC1=O)C2=CC=CC=C2)C3=CC(=CC=C3)Br	RQKXQCSEZPQBNZ-JUFXSQMOSA-N	No	3.6	399.058	0
73204344	NA			C22H35N3O5S	CC(C)CC(C(CC=CC1=CC=CC=C1)C(=O)NO)C(=O)NN(CC(C)C)S(=O)(=O)C	BACZSFOSMGICGM-UHFFFAOYSA-N	No	3.4	453.23	0
73427325	flucloxacilloyl			C20H21ClFN3O5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)C	DFXUQQZWVALYBL-UWWQBHOKSA-N	No	0.3	469.087	0
73330369	CHEMBL3237245			C28H26N2O10S2	COC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC=C(C3=CC=CC=C32)N(CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)OC	KWSIQJUNYMMCTB-UHFFFAOYSA-N	No	3.7	614.103	0
73099728	NA			C18H27N3O5	CC(C)(C)C(C(=O)NC)NC(=O)C(C1=CC=CC=C1)C(CO)C(=O)NO	GKLAUAGSCYZMQP-UHFFFAOYSA-N	No	0.4	365.195	0
73166367	SCHEMBL3974177			C6H12N6S2	CCC(=NNC(=S)N)C=NNC(=S)N	RDPBJTLKJPJOOH-UHFFFAOYSA-N	No	-0.3	232.056	0
73097563	2',4'-dihydroxy-6'-methoxy-3'-methylchalcone			C17H16O4	CC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=CC=C2)OC)O	JUZVHLGKYJTCKP-UHFFFAOYSA-N	No	3.9	284.105	0
73153065	NA			C19H23NO3	CCC(=CC1=CC2=C(C=C1)OCO2)C=CC(=O)N3CCCCC3	CAYMYPRQFIMNNT-UHFFFAOYSA-N	No	4.2	313.168	0
73014652	3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-[2-(2-nitro-phenoxy)-acetyl amino]-propionic acid			C29H27N3O8	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC(C(=O)O)NC(=O)COC4=CC=CC=C4[N+](=O)[O-]	ZAFKQHBKVRLBJJ-UHFFFAOYSA-N	No	5.1	545.18	0
73009670	SCHEMBL20511693			C22H26O6	CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2	VWVKUNOPTJGDOB-UHFFFAOYSA-N	No	1.5	386.173	0
73310959	NA			C19H28O10	CC(CO)(C(COC(=O)C=CC1=CC(=C(C=C1)OCC(C)(C(CO)O)O)O)O)O	GTNFLOUXEFGGSM-UHFFFAOYSA-N	No	-1.7	416.168	0
73188125	NA			C7H11N5O	CC1CN=C2C(=N1)C(=O)NC(N2)N	JZHUDBMUACQLEB-UHFFFAOYSA-N	No	-1.8	181.096	0
73077881	3-[2-[(3-methoxyphenylamino)carbonyl]ethenyl]-4,6-dichloroindole-2-carboxylic acid			C19H14Cl2N2O4	COC1=CC=CC(=C1)NC(=O)C=CC2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)O	HVIZCUHMEYYJNN-UHFFFAOYSA-N	No	4.4	404.033	0
73415777	UNII-X8P2SY4Y7V			C6H11BO8	B1(OC(C(O1)C(C(C(=O)O)O)O)CO)O	KJEUMRLAKARHEP-TXICZTDVSA-N	No	NA	222.055	0
73070549	NA			C22H22Cl2N4O6S	C1C(NCS1)C(=O)NCC(C(=O)O)NC(=O)C2=C(C=C(C=C2Cl)CNC(=O)C=CC3=CC=CO3)Cl	NKAQYHXMQJFUKQ-UHFFFAOYSA-N	No	-0.4	540.064	0
73427337	flucloxcillanyl			C20H19ClFN3O4S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)C	ZXYYHNYSUJYKHJ-JTDSTZFVSA-N	No	2.8	451.077	0
73427358	IV3Galalpha-nLc4Cer			C52H92N2O28	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O	HMOQZEGDEFENEX-RRFBULTOSA-N	No	-3.5	1192.584	0
73018851	NA			C21H28N4O2	CC(C)(CC(=O)N1CCC2=CC=CC=C2C1)NCC(=O)N3CCCC3C#N	VKFKZRVCMJZWMP-UHFFFAOYSA-N	No	1.2	368.221	0
73024973	NA			C31H32FN3O6S	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CC(C(=O)O)N4CCN(CC4)S(=O)(=O)C5=CC=CC=C5F	FDVKBDSFZLFDDE-UHFFFAOYSA-N	No	2.7	593.2	0
73427347	VI3NeuAc-nLc6Cer			C71H122N4O41	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O)NC(=O)C)O	DKFPAZPUUSLXBX-RFNWSYJBSA-N	No	-8.2	1686.758	0
73227489	SCHEMBL163502			C21H25N5O3	CC1(CCN(CC1)C2=NC=CC(=C2)C(=O)O)NCC(=O)N3C(CCC3C#N)C#C	FIMRNLAKAARHPD-UHFFFAOYSA-N	No	-1.1	395.196	0
73415790	UNII-0U46U6E8UK			C21H27N7O14P2	[H+].C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N	BAWFJGJZGIEFAR-NNYOXOHSSA-N	Yes	NA	663.109	0
73169089	Edetate calcium disodium			C10H16CaN2Na2O9+2	C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Ca+2]	JHECKPXUCKQCSH-UHFFFAOYSA-L	Yes	NA	394.028	2
73357424	cyanocobalamin			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-UHFFFAOYSA-L	Yes	NA	1354.567	0
73357371	VANCOMYCIN HYDROCHLORIDE			C66H76Cl3N9O24	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl	LCTORFDMHNKUSG-JIERXSPFSA-N	Yes	NA	1483.407	0
73200180	AKOS026750203			C32H33ClFN5O11	CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	USNRYVNRPYXCSP-UHFFFAOYSA-N	Yes	NA	717.185	0
73415789	UNII-8ZL07I20SB			C22H24Ca2N2O8+4	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.[Ca+2].[Ca+2]	CPLUWNIKPLOTRG-QFWOMMJSSA-N	Yes	NA	524.078	4
73415750	UNII-VW78417PU1			C14H18N3NaO10Tc	C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Tc+4]	VTPAYRVYYYAMJN-UHFFFAOYSA-I	Yes	NA	508.996	0
73415760	UNII-W81N5U6R6U			C5H10NNaO5	[H+].C(CC(=O)[O-])C(C(=O)[O-])N.O.[Na+]	GJBHGUUFMNITCI-QTNFYWBSSA-M	Yes	NA	187.046	0
73449854	Ceftazidime pentahydrate			C22H32N6O12S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O	NMVPEQXCMGEDNH-UHFFFAOYSA-N	Yes	NA	636.152	0
73008268	Gambogenic Acid			C38H46O8	CC(=CCCC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC34C5CC(C=C3C2=O)C(=O)C4(OC5(C)C)CC=C(C)C(=O)O)O)C)C	RCWNBHCZYXWDOV-UHFFFAOYSA-N	No	7.9	630.319	0
73101855	Ximelagatran			C24H35N5O5	CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N	ZXIBCJHYVWYIKI-UHFFFAOYSA-N	No	2.2	473.264	0
73440750	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-DLSGZNSISA-N	Yes	NA	861.378	0
73417396	UNII-Q839I13422			C82H158N6O24	CCCNCC1(C(OC(CC1(C)OC)OC2C(C(C(CC(CNC(C(C(C(OC(=O)C2C)CC)(C)O)O)C)C)(C)O)OC3C(C(CC(O3)C)N(C)C)O)C)C)O.CCCNCC1(C(OC(CC1(C)OC)OC2C(C(C(CC(CNC(C(OC(=O)C2C)C(C)(C(CC)O)O)C)C)(C)O)OC3C(C(CC(O3)C)N(C)C)O)C)C)O	CNFZSLRKHYWDTR-MOGXOYKISA-N	Yes	NA	1611.133	0
73354752	67269-08-3			C49H70N14O12S2	CC1(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)OC)C	HNOGCDKPALYUIG-QJCLFNHPSA-N	No	-3.1	1110.474	0
73354171	CHEMBL2448578			C21H29N3O4	C1CC2C(C(C1O2)CC=CCCCC(=O)O)CNNC(=O)NC3=CC=CC=C3	RJNDVCNWVBWHLY-IPBOWWOCSA-N	No	0.3	387.216	0
73152351	Nystatin A3			C53H85NO20	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1OC3CC(C(C(O3)C)O)O)C)C)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	IKYMLQOHQLVORI-UHFFFAOYSA-N	No	-0.3	1055.566	0
73099573	Zinc Monomethionine			C5H10NO2SZn-	CSCCC(C(=O)[O-])N.[Zn]	LGGKLHHIIOOPKS-WCCKRBBISA-M	Yes	NA	211.972	-1
73416586	Pentazocine HCl			C19H28ClNO	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.Cl	OQGYMIIFOSJQSF-NMVCJIEOSA-N	Yes	NA	321.186	0
73265416	ITMN191			C35H46FN5O9S	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6	ZVTDLPBHTSMEJZ-OBKPAHBMSA-N	No	3.3	731.3	0
73415797	UNII-9M416Z9QNR			C22H32N6O12S2	[H+].CC(C)(C(=O)[O-])ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O	NMVPEQXCMGEDNH-TZVUEUGBSA-N	Yes	NA	636.152	0
73014186	MK 801			C20H19NO3	CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24.C(=CC(=O)O)C=O	XWKWOVCZRJMNJL-PJGJYSAQSA-N	Yes	NA	321.136	0
73169082	Omega Conotoxin GVIA			C120H182N38O43S6	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC(=O)C4CSSCC(C(=O)NC(C(=O)N5CC(CC5C(=O)N1)O)CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C6CC(CN6C(=O)C(NC(=O)C(NC(=O)C(CSSCC(C(=O)NC(C(=O)NC(C(=O)N4)CO)CCCNC(=N)N)NC2=O)N)CCCCN)CO)O)CO)CO)CC(=O)N)O)CC7=CC=C(C=C7)O)C(C)O)CCCCN)CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)N)CC(=O)N)CC9=CC=C(C=C9)O)CO)O	FDQZTPPHJRQRQQ-MHYZHEJKSA-N	No	-15.8	3036.158	0
73357346	SODIUM GLYCEROPHOSPHATE			C3H9Na2O7P	C(C(COP(=O)(O)O)[O-])[O-].O.[Na+].[Na+]	LBDWSTFIMYEJKD-UHFFFAOYSA-N	Yes	NA	233.988	0
73425384	SOFOSBUVIR			C22H29FN3O9P	CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3	TTZHDVOVKQGIBA-LVPOHEQUSA-N	No	1	529.163	0
73013362	calcipotriene			C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-YFDCLXOYSA-N	No	4.3	412.298	0
73222218	Toceranib phosphate			C22H28FN4O6P	CC1=C(NC(=C1C(=O)NCCN2CCCC2)C)C=C3C4=C(C=CC(=C4)F)NC3=O.OP(=O)(O)O	AOORBROPMMRREB-UHFFFAOYSA-N	Yes	NA	494.173	0
73345410	alpha-amanitin			C39H54N10O14S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	CIORWBWIBBPXCG-XYJGPTGDSA-N	No	-4.4	918.354	0
73417217	UNII-60NSK897G9			C36H60O6S2	CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O.CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O	AJQMKFUFCOYHSN-UHFFFAOYSA-N	Yes	NA	652.383	0
73440817	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-HHRDBWAZSA-N	No	1	915.519	0
73356109	7-Aminoactinomycin D			C62H87N13O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N	YXHLJMWYDTXDHS-OEVNKTERSA-N	No	3.1	1269.639	0
73153267	2-Methylthio-ADP trisodium salt			C11H14N5Na3O10P2S	CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O.[Na+].[Na+].[Na+]	DYNGCIHMNWOBSU-UHFFFAOYSA-K	Yes	NA	538.963	0
73416393	UNII-0ZS912W56A			C42H36CaO20	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8[O-])C(=O)O)C=C(C=C4[O-])C(=O)O.[Ca+2]	JQVYZJIFFAHQKX-LBOMIADRSA-L	Yes	NA	900.143	0
73417259	UNII-P40015Y3WW			C168H234N6O48+6	C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.C[N+]1(CCC2=CC(=C(C(=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N+]4(CCC5=CC(=C(C(=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C	GFCXRCOEEGCXRH-NJYKCGCHSA-N	Yes	NA	3104.609	6
73416227	Cevimeline HCl hemihydrate			C20H38Cl2N2O3S2	CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl	ZSTLCHCDLIUXJE-ZGBAEQJLSA-N	Yes	NA	488.17	0
73357083	UNII-W3DX0X37FV			C27H44O4	CC(COC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C)C(C)(C)O	UECLGFUOBJOZRT-PIOAYZOASA-N	No	3.7	432.324	0
73415765	UNII-CQ2F5O6YIY			C48H78O20	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	BNMGUJRJUUDLHW-ODCOUYPHSA-N	No	-1.2	974.509	0
73079472	27-Deoxyactein			C37H56O10	CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	GCMGJWLOGKSUGX-UHFFFAOYSA-N	No	3.9	660.387	0
73160420	11006-76-1			C71H84N10O17	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C.CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	MVTQIFVKRXBCHS-UHFFFAOYSA-N	Yes	NA	1348.602	0
73161212	Mepartricin A			C60H88N2O19	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O	GVEVTKSEPQUIJA-UHFFFAOYSA-N	No	3.6	1140.598	0
73228437	NA			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-UHFFFAOYSA-N	No	5.4	769.44	0
73425412	UNII-HGG20TDA94			C10H16N2O4S	C1C2C(C(S1=O)CCCCC(=O)O)NC(=O)N2	KCSKCIQYNAOBNQ-KBUMHGCDSA-N	No	-1.3	260.083	0
73417373	UNII-67V3FSL2GL			C64H86N10O10	CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O.CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O	ZWJQQWJAJURFSV-RVQXWZGPSA-N	Yes	NA	1154.653	0
73415816	UNII-6915G2PQI0			C12H20B2CaO16	B1(OC(C(O1)C(C(C(=O)[O-])O)O)CO)O.B1(OC(C(O1)C(C(C(=O)[O-])O)O)CO)O.[Ca+2]	SSKRIDIHZLFJCG-YDMSAURASA-L	Yes	NA	482.056	0
73352933	CHEMBL2369079			C51H72N5O10P	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NC(C(C)C)P(=O)(OCC)OCC)O)O)CC)OC)C(=O)OC)O	BOELCLFVOBIXIF-VHNFCUESSA-N	No	4.6	945.502	0
164406	138199-64-1			C34H47N9O12S3	CC(=O)NC1CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C2C(SCN2C(=O)C(NC1=O)CC(=O)N)(C)C)CC3=CC=C(C=C3)CN)CC(=O)O)C(=O)O	IHTQUFFCUYSOIH-XSWMAEOJSA-N	No	-5.9	869.251	0
119032	nitroaspirin			C16H13NO7	CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-]	IOJUJUOXKXMJNF-UHFFFAOYSA-N	No	2.9	331.069	0
2581	carprofen	"D03410;C18364"	HMDB0014959	C15H12ClNO2	CC(C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O	PUXBGTOOZJQSKH-UHFFFAOYSA-N	No	4	273.056	0
107681	CV-3988			C28H53N2O7PS	CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[N+]1=CSC=C1)OC	NMHKTASGTFXJPL-UHFFFAOYSA-N	No	8.2	592.331	0
237	quinacrine	"C07339;D08179"	HMDB0015235	C23H30ClN3O	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	GPKJTRJOBQGKQK-UHFFFAOYSA-N	No	6	399.208	0
15432037	cyclic RGD			C24H36N8O9S	C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)N)O	BIEZITROCMXFHL-QAETUUGQSA-N	No	-5.3	612.233	0
5284585	loracarbef	D08143	HMDB0014590	C16H16ClN3O4	C1CC(=C(N2C1C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl	JAPHQRWPEGVNBT-UTUOFQBUSA-N	No	-1.7	349.083	0
68654	sodium picosulfate	C13072		C18H13NNa2O8S2	C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].[Na+].[Na+]	GOZDTZWAMGHLDY-UHFFFAOYSA-L	Yes	NA	480.988	0
5243	Picosulfuric acid			C18H15NO8S2	C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)O)C3=CC=C(C=C3)OS(=O)(=O)O	UJIDKYTZIQTXPM-UHFFFAOYSA-N	No	2.4	437.024	0
16923	METHYLPREDNISOLONE HEMISUCCINATE	D05000		C26H34O8	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O	IMBXEJJVJRTNOW-XYMSELFBSA-N	No	2.2	474.225	0
9020	Disodium succinate			C4H4Na2O4	C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]	ZDQYSKICYIVCPN-UHFFFAOYSA-L	Yes	NA	161.99	0
3308	etodolac	"C06991;D00315"	HMDB0014887	C17H21NO3	CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O	NNYBQONXHNTVIJ-UHFFFAOYSA-N	No	2.8	287.152	0
197701	MTI-446	C18509		C7H14N4O3	CN=C(NCC1CCOC1)N[N+](=O)[O-]	YKBZOVFACRVRJN-UHFFFAOYSA-N	No	0	202.107	0
83969	Albendazole oxide	"C02809;D07106"	"HMDB0059609;HMDB0060560"	C12H15N3O3S	CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC	VXTGHWHFYNYFFV-UHFFFAOYSA-N	No	1.4	281.083	0
53174	Albendazole sulfone	C16626	HMDB0060561	C12H15N3O4S	CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC	CLSJYOLYMZNKJB-UHFFFAOYSA-N	No	1.6	297.078	0
644019	cannabidiol	"C07578;D10915"		C21H30O2	CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O	QHMBSVQNZZTUGM-ZWKOTPCHSA-N	No	6.5	314.225	0
66684	Fast blue			C14H12Cl2N4O2	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]#N)OC)[N+]#N.[Cl-].[Cl-]	LHYQAEFVHIZFLR-UHFFFAOYSA-L	Yes	NA	338.034	0
66685	20282-70-6			C14H12N4O2+2	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]#N)OC)[N+]#N	QMMMCTXNYMSXLI-UHFFFAOYSA-N	No	4.8	268.096	2
6918191	Vorozole	D03786		C16H13ClN6	CN1C2=C(C=CC(=C2)C(C3=CC=C(C=C3)Cl)N4C=NC=N4)N=N1	XLMPPFTZALNBFS-INIZCTEOSA-N	No	3.1	324.089	0
3082393	Tocinoic acid			C30H44N8O10S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)O)CC(=O)N)CCC(=O)N	ITRWUGOBSKHPTA-LYZHYIKWSA-N	No	-4.7	740.262	0
9934146	db-cAMP			C18H28N5O6P	CCCCN(CCCC)C1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)O)O	CCZVRCBMXSGZDX-SCFUHWHPSA-N	No	0.7	441.178	0
1236	NIGULDIPINE	C11236		C36H39N3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	SVJMLYUFVDMUHP-UHFFFAOYSA-N	No	6.8	609.284	0
193641	3-Carboxymethylriboflavin			C19H22N4O8	CC1=CC2=C(C=C1C)N(C3=NC(=O)N(C(=O)C3=N2)CC(=O)O)CC(C(C(CO)O)O)O	YFKSNCIPAHACKJ-ZENOOKHLSA-N	No	-1.7	434.144	0
80170	N-Hydroxysuccinimide			C4H5NO3	C1CC(=O)N(C1=O)O	NQTADLQHYWFPDB-UHFFFAOYSA-N	No	-1.4	115.027	0
5282822	Elaidolinolenic acid		HMDB0030964	C18H30O2	CCC=CCC=CCC=CCCCCCCCC(=O)O	DTOSIQBPPRVQHS-IUQGRGSQSA-N	No	5.9	278.225	0
60734	Celgosivir			C12H21NO5	CCCC(=O)OC1CN2CCC(C2C(C1O)O)O	HTJGLYIJVSDQAE-VWNXEWBOSA-N	No	-0.8	259.142	0
11953960	Dialdehyde	C11678		C21H24N2O4	COC(=O)C(=CO)C(CC1C2=C(CCN1)C3=CC=CC=C3N2)C(C=C)C=O	ZNZYKNKBJPZETN-WELNAUFTSA-N	No	2.5	368.174	0
10638	LUMINOL			C8H7N3O2	C1=CC2=C(C(=C1)N)C(=O)NNC2=O	HWYHZTIRURJOHG-UHFFFAOYSA-N	No	0.3	177.054	0
66644	Salicylhydroxamic acid	C11343		C7H7NO3	C1=CC=C(C(=C1)C(=O)NO)O	HBROZNQEVUILML-UHFFFAOYSA-N	No	0.9	153.043	0
19582	HMEO			C19H28O2	CC1CC2=CC(=O)CCC2C3C1C4CCC(C4(CC3)C)O	YSGQGNQWBLYHPE-BRIGUCEYSA-N	No	2.9	288.209	0
31072	Carbimazole	"C07615;D07616"	HMDB0014533	C7H10N2O2S	CCOC(=O)N1C=CN(C1=S)C	CFOYWRHIYXMDOT-UHFFFAOYSA-N	No	0.7	186.046	0
2720	chlorothiazide	"C07461;D00519"	HMDB0015018	C7H6ClN3O4S2	C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2	JBMKAUGHUNFTOL-UHFFFAOYSA-N	No	-0.2	294.949	0
71651	Betamipron	D01331	HMDB0034250	C10H11NO3	C1=CC=C(C=C1)C(=O)NCCC(=O)O	CWXYHOHYCJXYFQ-UHFFFAOYSA-N	No	0.5	193.074	0
53708	ENOXIMONE	D04004	HMDB0015599	C12H12N2O2S	CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)SC	ZJKNESGOIKRXQY-UHFFFAOYSA-N	No	1.6	248.062	0
21138	DEXPROPRANOLOL	C11193		C16H21NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	AQHHHDLHHXJYJD-CQSZACIVSA-N	No	3	259.157	0
6436048	Pranidipine			C25H24N2O6	CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	XTFPDGZNWTZCMF-DHZHZOJOSA-N	No	4.7	448.163	0
60789	ARBUTAMINE		HMDB0015234	C18H23NO4	C1=CC(=CC=C1CCCCNCC(C2=CC(=C(C=C2)O)O)O)O	IIRWWTKISYTTBL-SFHVURJKSA-N	No	0.9	317.163	0
3034646	6-Thioguanylic acid	C16619	"HMDB0060415;HMDB0060789"	C10H14N5O7PS	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=S)N	BPZXYEUJBFHASJ-UUOKFMHZSA-N	No	-2.8	379.035	0
10391	Beclamide	D07300		C10H12ClNO	C1=CC=C(C=C1)CNC(=O)CCCl	JPYQFYIEOUVJDU-UHFFFAOYSA-N	No	1.7	197.061	0
137349712	Lipoteichoic acid			C39H70N2O13	CCCCCCCC=CCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)C)N)O)NC(=O)C)O)COC(=O)CCCCCC	PANDRCFROUDETH-YLSOAJEOSA-N	No	4.7	774.488	0
3661	L-Hyoscyamine			C17H23NO3	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	RKUNBYITZUJHSG-UHFFFAOYSA-N	No	1.8	289.168	0
20257314	Formaldoxime hydrochloride			CH4ClNO	C=NO.Cl	ZNGCJNWNSDXSQQ-UHFFFAOYSA-N	Yes	NA	80.998	0
9576874	Mci-727			C21H28ClN3O	CN1CCN(CC1)CC(=NO)C2=CC=C(C=C2)CCC3=CC=CC=C3.Cl	GHQULUHUJBVDNH-QUABFQRHSA-N	Yes	NA	373.192	0
6957673	bentiromide		HMDB0014663	C23H20N2O5	C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O	SPPTWHFVYKCNNK-FQEVSTJZSA-N	No	3.3	404.137	0
19999	CALCIUM PROPIONATE			C6H10CaO4	CCC(=O)[O-].CCC(=O)[O-].[Ca+2]	BCZXFFBUYPCTSJ-UHFFFAOYSA-L	Yes	NA	186.02	0
164442	BW 10			C57H72N14O8	CC(C)C(C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)CCC7=CC=CC=C7)NC(=O)C(C)N	YOZOWKFYBVVMMS-GYEVWEKDSA-N	No	3.3	1080.566	0
4914	procaine	"C07375;D08422"	HMDB0014859	C13H20N2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N	MFDFERRIHVXMIY-UHFFFAOYSA-N	No	1.9	236.152	0
5795	PROCAINE HYDROCHLORIDE	"C07894;D00740"		C13H21ClN2O2	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.Cl	HCBIBCJNVBAKAB-UHFFFAOYSA-N	Yes	NA	272.129	0
4747	periciazine	D01485	HMDB0015546	C21H23N3OS	C1CN(CCC1O)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C#N	LUALIOATIOESLM-UHFFFAOYSA-N	No	3.5	365.156	0
6323	Bromomethane	C18447	HMDB0031524	CH3Br	CBr	GZUXJHMPEANEGY-UHFFFAOYSA-N	No	1	93.942	0
87247887	methylglutathione			C11H19N3O6S	CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O	JIQXMSDUZPPPGA-BQBZGAKWSA-N	No	-4	321.099	0
878	methanethiol	C00409	HMDB0003227	CH4S	CS	LSDPWZHWYPCBBB-UHFFFAOYSA-N	No	0.5	48.003	0
7570	4,4'-Diphenylmethane diisocyanate	C19453		C15H10N2O2	C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O	UPMLOUAZCHDJJD-UHFFFAOYSA-N	No	5.4	250.074	0
7577	4,4'-Methylenedianiline	C14288	HMDB0041808	C13H14N2	C1=CC(=CC=C1CC2=CC=C(C=C2)N)N	YBRVSVVVWCFQMG-UHFFFAOYSA-N	No	1.6	198.116	0
13192	1,6-Diisocyanatohexane			C8H12N2O2	C(CCCN=C=O)CCN=C=O	RRAMGCGOFNQTLD-UHFFFAOYSA-N	No	3.2	168.09	0
7040	2,6-Diisocyanatotoluene			C9H6N2O2	CC1=C(C=CC=C1N=C=O)N=C=O	RUELTTOHQODFPA-UHFFFAOYSA-N	No	3.9	174.043	0
54675779	oxytetracycline	C06624	HMDB0014733	C22H24N2O9	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O	OWFJMIVZYSDULZ-PXOLEDIWSA-N	No	-1.6	460.148	0
1179	Uroporphyrinogen III	C01051	HMDB0001086	C40H44N4O16	C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	HUHWZXWWOFSFKF-UHFFFAOYSA-N	No	0	836.275	0
90472924	BARIUM CITRATE			C12H10Ba3O14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ba+2].[Ba+2].[Ba+2]	PAVWOHWZXOQYDB-UHFFFAOYSA-H	Yes	NA	791.723	0
5584	trimipramine	D00394	HMDB0014864	C20H26N2	CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C	ZSCDBOWYZJWBIY-UHFFFAOYSA-N	No	5.8	294.21	0
2723	4-Chloro-3,5-dimethylphenol	"C14715;D03473"		C8H9ClO	CC1=CC(=CC(=C1Cl)C)O	OSDLLIBGSJNGJE-UHFFFAOYSA-N	No	2	156.034	0
159642	Didesipramine			C17H20N2	C1CC2=CC=CC=C2N(C3=CC=CC=C31)CCCN	XJWJQDZWUYUIEM-UHFFFAOYSA-N	No	4.4	252.163	0
297	methane	C01438	HMDB0002714	CH4	C	VNWKTOKETHGBQD-UHFFFAOYSA-N	No	0.6	16.031	0
123237	Ethyl, 2,2,2-trifluoro-1-oxo-			C2F3O	[C](=O)C(F)(F)F	WSNDAYQNZRJGMJ-UHFFFAOYSA-N	No	0.8	96.99	0
114861	Dechloroethylcyclophosphamide	C16550	"HMDB0013858;HMDB0060881"	C5H12ClN2O2P	C1CNP(=O)(OC1)NCCCl	DZKGMGPLDJOVCX-UHFFFAOYSA-N	No	-0.3	198.032	0
99303	4-Ketoifosfamide	C16554	HMDB0060690	C7H13Cl2N2O3P	C1COP(=O)(N(C1=O)CCCl)NCCCl	PEZLCTIXHCOEOG-UHFFFAOYSA-N	No	-0.2	274.004	0
124143	Carboxyifosfamide	C16557	HMDB0060692	C7H15Cl2N2O4P	C(COP(=O)(NCCCl)NCCCl)C(=O)O	DNDBVHDNSYHKLI-UHFFFAOYSA-N	No	-0.4	292.015	0
13369	2-Chloroethylamine			C2H6ClN	C(CCl)N	VKPPFDPXZWFDFA-UHFFFAOYSA-N	No	-0.1	79.019	0
220502	MLS002637686			C21H30O3	CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C	BFZHCUBIASXHPK-UHFFFAOYSA-N	No	2.4	330.219	0
58258	Rufloxacin	"C11240;D02474"	HMDB0042009	C17H18FN3O3S	CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F	NJCJBUHJQLFDSW-UHFFFAOYSA-N	No	-0.3	363.105	0
127796	N-Desmethylrufloxacin			C16H16FN3O3S	C1CN(CCN1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F	ZQFJNJCIBHVJMW-UHFFFAOYSA-N	No	-0.8	349.09	0
21855	DIMETHINDENE	D07853	HMDB0015691	C20H24N2	CC(C1=CC=CC=N1)C2=C(CC3=CC=CC=C32)CCN(C)C	MVMQESMQSYOVGV-UHFFFAOYSA-N	No	2.7	292.194	0
440121	N-TRIMETHYLLYSINE			C9H21N2O2+	C[N+](C)(C)CCCCC(C(=O)O)N	MXNRLFUSFKVQSK-QMMMGPOBSA-O	No	-2.1	189.16	1
50192	PIPECURONIUM	C07554	HMDB0015431	C35H62N4O4+2	CC(=O)OC1CC2CCC3C(C2(CC1N4CC[N+](CC4)(C)C)C)CCC5(C3CC(C5OC(=O)C)N6CC[N+](CC6)(C)C)C	OWWLUIWOFHMHOQ-XGHATYIMSA-N	No	4.5	602.477	2
23665410	THIOPENTAL SODIUM	D00714		C11H17N2NaO2S	CCCC(C)C1(C(=O)NC(=NC1=O)[S-])CC.[Na+]	AWLILQARPMWUHA-UHFFFAOYSA-M	Yes	NA	264.091	0
2315	BENDROFLUMETHIAZIDE	"C07758;D00650"	HMDB0014580	C15H14F3N3O4S2	C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2	HDWIHXWEUNVBIY-UHFFFAOYSA-N	No	1.2	421.038	0
115212	Annamycin			C26H25IO11	CC1C(C(C(C(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)CO)O)I)O)O	CIDNKDMVSINJCG-GKXONYSUSA-N	No	2.2	640.044	0
107767	DMPG			C34H67O10P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCC	BPHQZTVXXXJVHI-UHFFFAOYSA-N	No	10	666.447	0
5281040	montelukast	"C07482;D08229"	HMDB0014614	C35H36ClNO3S	CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O	UCHDWCPVSPXUMX-TZIWLTJVSA-N	No	7.7	585.21	0
23663996	MONTELUKAST SODIUM	D00529		C35H35ClNNaO3S	CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+]	LBFBRXGCXUHRJY-HKHDRNBDSA-M	Yes	NA	607.192	0
5311309	nateglinide	"C12508;D01111"	HMDB0014869	C19H27NO3	CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O	OELFLUMRDSZNSF-OFLPRAFFSA-N	No	3.2	317.199	0
447078	1,2-Distearoyl-sn-glycero-3-phosphoethanolamine		HMDB0008991	C41H82NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	LVNGJLRDBYCPGB-LDLOPFEMSA-N	No	12.4	747.578	0
94904	2-Chloroadenine			C5H4ClN5	C1=NC2=C(N1)C(=NC(=N2)Cl)N	HBJGQJWNMZDFKL-UHFFFAOYSA-N	No	0.4	169.016	0
9571023	TRI-SPRINTEC			C43H55NO5	CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=NO)CCC34.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	GYMWQLRSSDFGEQ-ADRAWKNSSA-N	Yes	NA	665.408	0
3033968	GESTODENE	D04316	HMDB0015668	C21H26O2	CCC12CCC3C(C1C=CC2(C#C)O)CCC4=CC(=O)CCC34	SIGSPDASOTUPFS-XUDSTZEESA-N	No	2.9	310.193	0
67387	Femodene			C41H50O4	CCC12CCC3C(C1C=CC2(C#C)O)CCC4=CC(=O)CCC34.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	WNSDZLZVSSOOCA-WOMZHKBXSA-N	Yes	NA	606.371	0
7700	2-(p-Nonylphenoxy)ethanol	D06490		C17H28O2	CCCCCCCCCC1=CC=C(C=C1)OCCO	KUXGUCNZFCVULO-UHFFFAOYSA-N	No	5.5	264.209	0
3035905	Thioperamide	C17933		C15H24N4S	C1CCC(CC1)NC(=S)N2CCC(CC2)C3=CN=CN3	QKDDJDBFONZGBW-UHFFFAOYSA-N	No	2.4	292.172	0
3615	alpha-Methylhistamine			C6H11N3	CC(CC1=CN=CN1)N	XNQIOISZPFVUFG-UHFFFAOYSA-N	No	-0.3	125.095	0
14809	ZINC PEROXIDE			H2O2Zn	OO.[Zn]	DLINORNFHVEIFE-UHFFFAOYSA-N	Yes	NA	97.935	0
86278622	Crocidolite			Fe2H16Mg3Na2O24Si8+14	O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.[Na+].[Na+].[Mg+2].[Mg+2].[Mg+2].[Fe+3].[Fe+3]	ULEFFCDROVNTRO-UHFFFAOYSA-N	Yes	NA	853.623	14
68781	Schizandrol B	D01752		C23H28O7	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3	ZWRRJEICIPUPHZ-SFDCACGMSA-N	No	3.9	416.184	0
261166	Lignan			C25H30O8	CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C	PEIBIXYUYBVLDS-UHFFFAOYSA-N	No	3.8	458.194	0
23915	Schisandrin	C17064		C24H32O7	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC	YEFOAORQXAOVJQ-UHFFFAOYSA-N	No	4	432.215	0
22617237	99mTc-Sestamibi			C36H66N6O6Tc	CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.[Tc]	KNMLZCYLMYOYBD-UHFFFAOYSA-N	Yes	NA	776.412	0
21163	5,6-Dihydroxytryptamine			C10H12N2O2	C1=C2C(=CC(=C1O)O)NC=C2CCN	SKOKLDQYOKPCPU-UHFFFAOYSA-N	No	-0.1	192.09	0
4296	15532-75-9			C11H13F3N2	C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F	KKIMDKMETPPURN-UHFFFAOYSA-N	No	2.3	230.103	0
1219	7-OH-DPAT			C16H25NO	CCCN(CCC)C1CCC2=C(C1)C=C(C=C2)O	BLYMJBIZMIGWFK-UHFFFAOYSA-N	No	4.1	247.194	0
10509	TETRANITROMETHANE	C19300		CN4O8	C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	NYTOUQBROMCLBJ-UHFFFAOYSA-N	No	0.1	195.972	0
7845	1,3-BUTADIENE	C16450	HMDB0041792	C4H6	C=CC=C	KAKZBPTYRLMSJV-UHFFFAOYSA-N	No	2	54.047	0
73346951	Antamanide			C64H78N10O10	CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)C(C)C)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8)CC9=CC=CC=C9	WTINJQXJTHUFRF-YULYYXEXSA-N	No	6	1146.59	0
73189387	(-)-Praeruptorin A			C21H22O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	XGPBRZDOJDLKOT-UHFFFAOYSA-N	No	3.1	386.137	0
73228441	Incensole			C20H34O2	CC1=CCCC(=CCC2(CCC(O2)(C(CC1)O)C)C(C)C)C	SSBZLMMXFQMHDP-UHFFFAOYSA-N	No	4.1	306.256	0
73069397	5,5'-Dihydroxylysinonorleucine			C12H25N3O6	C(CC(C(=O)O)N)C(CNCC(CCC(C(=O)O)N)O)O	COYAOJMPFAKKAM-UHFFFAOYSA-N	No	-7.2	307.174	0
73092974	tarasaponin VII		HMDB0040849	C52H84O21	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C	MLIQJRVPWRKGIO-UHFFFAOYSA-N	No	1	1044.551	0
73440804	Actein			C37H56O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	NEWMWGLPJQHSSQ-GLQYJHRBSA-N	No	3.3	676.382	0
73415280	Bistheonellide A			C74H128O20	CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC	CNXAVQHYRALFDY-UHFFFAOYSA-N	No	9.9	1336.9	0
73427335	B6 ganglioside			C83H142N4O49	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)O)OC9C(C(C(C(O9)C)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O	MGCWGSPHBVEDOX-ZDSACSLCSA-N	No	-10.3	1978.874	0
73242213	Ganoderic acid A			C30H44O7	CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O	DYOKDAQBNHPJFD-YAKSBSPASA-N	No	2.2	516.309	0
73265291	Lubiprostone			C20H32F2O5	CCCCC(C1(CCC2C(O1)CC(=O)C2CCCCCCC(=O)O)O)(F)F	WGFOBBZOWHGYQH-RNKNFESXSA-N	No	4	390.222	0
73018629	Momilactone B		HMDB0036749	C20H26O4	CC1(CCC2C(=CC3C4C25CCC(C4(C(=O)O3)C)(OC5)O)C1)C=C	SONPFFIKLYCKOY-UHFFFAOYSA-N	No	2.6	330.183	0
73325055	99792-79-7			C25H22Cl2O10S	C1=CC=C(C(=C1)C(=C2C=CC(=O)C(=C2)Cl)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)Cl)S(=O)(=O)O	YOUWVNCQJOMMEU-UHFFFAOYSA-N	No	2.6	584.031	0
73052863	TP0463518			C20H18ClN3O6	C1CN(C(=O)C(=C1O)C(=O)NCC(=O)O)CC2=CN=C(C=C2)OC3=CC=C(C=C3)Cl	HMMHKGLPKAQOOH-UHFFFAOYSA-N	No	2.8	431.088	0
73417411	UNII-3L7GR2604E			C12H24O9	C1C(COCO1)O.C1C(OCO1)CO.C1C(OCO1)CO	HCKVZHULJNBHND-QAZLRMQOSA-N	Yes	NA	312.142	0
73013684	WX-671			C32H47N5O6S	CCOC(=O)N1CCN(CC1)C(=O)C(CC2=CC=CC(=C2)C=NNO)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C	CYCFEEXTLQGJEL-VCZQPPJFSA-N	No	5.4	629.325	0
73156987	JUJUBOSIDE B1		HMDB0035745	C52H84O21	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O	OAVAUZCEOWCYCC-UHFFFAOYSA-N	No	0.5	1044.551	0
73010467	Ro 25-6981 maleate			C26H33NO6	CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O.C(=CC(=O)O)C(=O)O	FYJZEHCQSUBZDY-OTCZLQCGSA-N	Yes	NA	455.231	0
73092853	Chiisanoside			C48H74O19	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC7C8C(C6(CC5)C)(CCC(C8(C(CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O	JVLBOZIUMGNKQW-UHFFFAOYSA-N	No	1.1	954.482	0
73050799	UNII-ITA96UBK4T			C29H28F3NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)C(F)(F)F)O	RQIOYWADAKTIJC-QFVZNODKSA-N	No	2.6	639.156	0
73014187	MLN4924			C21H25N5O4S	C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4C5CC(C(C5)O)COS(=O)(=O)N	MPUQHZXIXSTTDU-LPISGYMPSA-N	No	1.7	443.163	0
73157327	Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O	LATYEZNGPQKAIK-UHFFFAOYSA-N	No	0.7	584.189	0
73015407	PX-866			C29H35NO8	CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CN(CC=C)CC=C)C4=C(C3=O)O)COC)C)C	QIUASFSNWYMDFS-UHFFFAOYSA-N	No	1.7	525.236	0
73242191	Bassic acid			C30H46O5	CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C	FJGGNIPUSLFYJJ-NIOQJKBVSA-N	No	5.1	486.335	0
73348284	Gallidermin			C98H141N25O23S4	CCC(C)C(C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CC2=CC=CC=C2)CC(C)C)C(=O)NC3C(SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)C(=O)NCC(=O)NC5CSCC6C(=O)NC=CSCC(C(=O)NC(C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC5=O)CC8=CC=CC=C8)CC(=O)N)C)N	AHMZTHYNOXWCBS-PCUVAHMGSA-N	No	-1.4	2164.955	0
73417203	UNII-I4WS2B978B			C69H114O12	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O.CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O.CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO	PQFNQRAFCCXOCE-OAMSPIGZSA-N	Yes	NA	1134.831	0
73011513	1254-03-1			C27H44O3	CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C	UQPYXHJTHPHOMM-XSDVZAHJSA-N	No	6	416.329	0
73707446	CHEBI:125390			C29H39N5O8	CC(C)(C)NCC(=O)NC1=C(C2=C(CC3CC4C(C(=O)C(C(=O)C4(C(=O)C3C2=O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	CGZOGNUFXMNYEI-UDUHKTKDSA-N	No	1.2	585.28	0
73672920	SCHEMBL6554500			C23H41N5O5S	CC(C)CC(C(=O)N(C)C(C(=O)N)C(C)(C)C)NC(=O)C(CCN1C(=O)C(N(C1=O)C)(C)C)S	CRSZIJZAGWGWTP-HRCADAONSA-N	No	1.9	499.283	0
73755145	GTPL5712			C23H27FN4O4	CC1=C(N=C(C1C(=O)NCC(CN2CCOCC2)O)C)C=C3C4=C(C=CC(=C4)F)NC3=O	XWPFYHDOZULRTD-ROUJOJKSSA-N	No	-0.2	442.202	0
73819353	NA			C28H46O4	CCCCCCCCCCCCCCCC(=O)OCCC=CC1=CC(=C(C=C1)OC)OC	QDSIDCUOMBBSAD-UHFFFAOYSA-N	No	10	446.34	0
73777063	1599477-75-4			C19H23ClF3NO3	C1CC2(CCC1CC(=O)O)CCN(CC2)C3=C(C=CC(=C3)OC(F)(F)F)Cl	WUJVPELCYCESAP-UHFFFAOYSA-N	No	6.2	405.132	0
73981769	NA			C26H31FN4O4	CC(C)(CCC(CC(C(CC1=CC(=CC=C1)F)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(=O)N)O	YEQJVHQCUDMXFG-UHFFFAOYSA-N	No	2.2	482.233	0
73755070	MA-2029			C31H46ClFN4O4	CCNC(=O)C(CC1=CC(=C(C=C1)O)C(C)(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=C(C=C2)F)NC.Cl	AMSDRHOIAWZBTJ-PBQYMGKRSA-N	Yes	NA	592.319	0
73822585	NA			C24H20O8	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC=C(C=C4)O	JXWZBKRACXAWSZ-UHFFFAOYSA-N	No	2.7	436.116	0
73755062	Resolvin D1			C22H32O5	CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O	OIWTWACQMDFHJG-LDOXQWQISA-N	No	3.1	376.225	0
73755112	GTPL5272			C18H14ClN5NaO3S+	CC1=NN(C(=C1C#N)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)Cl)C3=CC=CC=C3.[Na+]	XJBBHNFWWJTEGW-UHFFFAOYSA-N	Yes	NA	438.04	1
73755147	OMDM-2			C27H45NO3	CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)CO	ICDMLAQPOAVWNH-YHZGQTRVSA-N	No	8	431.34	0
73755170	GTPL5911			C11H16BN5O9P2S-	[B-]P(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)SC)O)O)OP(=O)(O)O	GHMYGRHRUJMVLH-CHJYMILRSA-N	No	NA	467.024	-1
73755173	AGN191976			C21H34O6	CCCCCC(CCC1C2CC(C1CC=CCCCC(=O)O)OC(=O)O2)O	CVQLYMOSZQTFDP-NFUXFLSFSA-N	No	4.6	382.236	0
73760542	AKOS021362699			C9H17NO4S	CCCC(C(=O)O)SCCC(C(=O)O)N	ZDWSXKZEKLCTRJ-UHFFFAOYSA-N	No	-1.5	235.088	0
73856878	NA			C23H40O4	CCCCCCCCC=CCCCCCC=CC(=O)CC(COC(=O)C)O	RCVPNKIEBGIOFR-UHFFFAOYSA-N	No	6.5	380.293	0
73729049	CHEBI:79045			C26H23ClN6	CC1CN(CCN1C2=NC=C(C=C2)C#N)C3=NN=C(C4=C3C=C(C=C4)Cl)CC5=CC=CC=C5	XUZUIICAPXZZDU-GOSISDBHSA-N	No	5.1	454.167	0
73896891	cyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-LQJDIJJQSA-N	No	7.5	1201.841	0
73946427	MC-1288			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-GVKVLCCPSA-N	No	5.1	416.329	0
73707490	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-QLSRQBPNSA-N	No	6.8	400.334	0
73759704	paclitaxel			C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-YTKDYEFZSA-N	No	2.5	853.331	0
73759663	Budesonide, 97%			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-PNYLKFOFSA-N	No	2.5	430.236	0
73554252	carboplatin			C6H10N2O4Pt	C1CC(C1)(C(=O)[O-])C(=O)[O-].[NH2-].[NH2-].[Pt+4]	YAYRGNWWLMLWJE-UHFFFAOYSA-L	Yes	NA	369.029	0
73554303	CLODRONATE DISODIUM			CH2Cl2Na2O6P2	C(P(=O)(O)O)(P(=O)([O-])[O-])(Cl)Cl.[Na+].[Na+]	HJKBJIYDJLVSAO-UHFFFAOYSA-L	Yes	NA	287.85	0
73555141	Quinidine sulfate			C40H50N4O8S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[NH+]3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[NH+]3CC4C=C)O.[O-]S(=O)(=O)[O-]	RONWGALEIBILOG-UHFFFAOYSA-N	Yes	NA	746.335	0
73554183	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-DVKIRIBLSA-N	No	2	560.273	0
73952271	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-LAOSQEDYSA-N	No	-0.2	925.503	0
73553237	PAMIDRONATE DISODIUM			C3H11NNa2O8P2	C(CN)C(O)(P(=O)(O)O)P(=O)([O-])[O-].O.[Na+].[Na+]	TVQNUQCYOOJTMK-UHFFFAOYSA-L	Yes	NA	296.976	0
73555142	53-59-8			C21H28N7O17P3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	XJLXINKUBYWONI-UHFFFAOYSA-N	No	-7.1	743.075	0
73855432	MIVACURIUM CHLORIDE			C58H80Cl2N2O14	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]	WMSYWJSZGVOIJW-UHFFFAOYSA-L	Yes	NA	1098.499	0
73758129	Saikosaponin A			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O	KYWSCMDFVARMPN-RKLKBPLSSA-N	No	2.5	780.466	0
73557423	Formic acid, nickel salt			C2H4NiO4	C(=O)O.C(=O)O.[Ni]	RLECTHJZLCHILZ-UHFFFAOYSA-N	Yes	NA	149.946	0
73921395	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-SKANFOMZSA-N	No	6.9	785.352	0
73950788	calcitetrol			C27H44O4	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	WFZKUWGUJVKMHC-DRLBFNKMSA-N	No	3.9	432.324	0
73995014	methylcobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-UHFFFAOYSA-L	Yes	NA	1343.588	0
73759808	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-CDKPOMLUSA-N	No	2.3	248.141	0
73755106	Amanitin			C39H54N10O14S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	CIORWBWIBBPXCG-JZTFPUPKSA-N	No	-4.4	918.354	0
73754991	Alcuronium			C44H50N4O2+2	C=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16	MUQUYTSLDVKIOF-HIOLIMPUSA-N	No	3.1	666.393	2
73744518	72967-59-0			C18H19ClN2O11S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl	RNVHHPUYELVHRE-UHFFFAOYSA-N	No	0.2	506.04	0
73981690	Neoisoliquiritin			C21H22O9	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	XQWFHGOIUZFQPJ-UHFFFAOYSA-N	No	1.7	418.126	0
73554133	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-CXDZGDHLSA-N	No	-1.2	804.378	0
73952168	Butirosin			C21H41N5O12	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N	XEQLFNPSYWZPOW-YUUYSTOXSA-N	No	-7.3	555.275	0
73707487	HOMATROPINE			C16H21NO3	CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O	ZTVIKZXZYLEVOL-QNIGDANOSA-N	No	1.9	275.152	0
73652135	UNII-61H83WZX3U			C92H148O46	CCC(C)C(CC(CC(=O)OC(CC(CC(=O)OC1C(OC(C(C1O)OC2C(C(C(C(O2)C)OC3C(C(C(CO3)O)OC4C(C(CO4)(CO)O)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)O)C(C)CC)O)OC1C(C(C(O1)CO)O)O	DRHZYJAUECRAJM-DWSYSWFDSA-N	No	-2.4	1988.924	0
73657413	Milbemycin oxime			C63H88N2O14	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C.CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)OC1C	CKVMAPHTVCTEMM-UHFFFAOYSA-N	Yes	NA	1096.624	0
73800179	Clivorine			C21H27NO7	CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C	YEGVHSDONMXATH-UHFFFAOYSA-N	No	2	405.179	0
73774630	VU0467154			C17H15F3N4O3S2	CC1=C2C(=C(SC2=NN=C1C)C(=O)NCC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F)N	UDSFKIFLJPECRN-UHFFFAOYSA-N	No	3.4	444.054	0
73555743	(Hydrogen nitrilotriacetato)nickel			C6H7NNiO6	[H+].C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Ni+2]	ADHAUWMNDHMUMH-UHFFFAOYSA-L	Yes	NA	246.963	0
73553383	Ceftizoxime alapivoxil			C22H28N6O8S2	CC(C(=O)NC1=NC(=CS1)C(=NOC)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)OCOC(=O)C(C)(C)C)N	VOPANQNVVCPHQR-IIFSFUGMSA-N	No	1.1	568.141	0
73755100	GSK931145			C23H30N2O	CC1=C(C(=CC=C1)C)C(=O)NC(C2=CC=CC=C2)C3(CCCC3)N(C)C	BMXRRRIDMAIEKX-NRFANRHFSA-N	No	4.6	350.236	0
73744686	133310-19-7			C15H16Cl2N5O6+	C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C([N+](=N2)C3C(C(C(C(O3)C(=O)O)O)O)O)N)N	IEVMENHZPOWVGO-UHFFFAOYSA-O	No	0.1	432.048	1
73945212	3-Formylrifampicin SV			C38H47NO13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=O)O)O)C	BBNQHOMJRFAQBN-IPZONSSCSA-N	No	4.9	725.305	0
73657194	Ganoderic acid H		HMDB0035987	C32H44O9	CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C	YCXUCEXEMJPDRZ-UHFFFAOYSA-N	No	2.6	572.299	0
73554535	Ganoderic acid A			C30H44O7	CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O	DYOKDAQBNHPJFD-PMVVSAHYSA-N	No	2.2	516.309	0
73755987	apiin			C26H28O14	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O	NTDLXWMIWOECHG-BQEGIIPGSA-N	No	-0.4	564.148	0
73555817	Cyclohexanecarboxylic acid, lead salt			C14H22O4Pb	C1CCC(CC1)C(=O)[O-].C1CCC(CC1)C(=O)[O-].[Pb+2]	OJOJJFJFCMEQRM-UHFFFAOYSA-L	Yes	NA	462.128	0
74326218	NA			C18H33FO2	CCCCCCCCC(CCCCC1CC1CC(=O)O)F	DDTRZLZETKPBPQ-UHFFFAOYSA-N	No	6.7	300.246	0
74079302	5-(acridin-9-yl-methylidene)-3-(4-methyl-benzyl)-thiazolidine-2,4-dione			C25H18N2O2S	CC1=CC=C(C=C1)CN2C(=O)C(=CC3=C4C=CC=CC4=NC5=CC=CC=C53)SC2=O	XEBUFDRTTQXKLP-UHFFFAOYSA-N	No	5.8	410.109	0
74332038	NA			C10H16O4S2	C1CCC(CC1)OC(=O)C(C(C(=O)O)S)S	WCRAVBZUKGLGHY-UHFFFAOYSA-N	No	2.2	264.049	0
74081607	SCHEMBL1399056			C21H20N4O	C1CN(CCN1C2=CC=CC=N2)C(=O)C=CC=CC3=CC=CC=C3C#N	GDMFQEYMRVQWAD-UHFFFAOYSA-N	No	3	344.164	0
74332314	AK547830			C25H26O3	C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC=C(C=C5)C=CC(=O)O)O	QAWBIEIZDDIEMW-UHFFFAOYSA-N	No	6.5	374.188	0
74393279	NA			C16H25N5O	CCCCCN=C(N)NN=CC1CNC2=C1C=C(C=C2)OC	IIRCVWRUKQVUOZ-UHFFFAOYSA-N	No	2.2	303.206	0
74332198	NA			C19H22FN5O4	CC1(CN(CC1=NOC)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F)CN	FBFAUZJZQKXEGH-UHFFFAOYSA-N	No	-0.3	403.166	0
74383201	SCHEMBL1053680			C8H11F2NO4	C1C(C(CN1CC(F)F)C(=O)O)C(=O)O	RUESXRXDNLNITM-UHFFFAOYSA-N	No	-2.3	223.066	0
74069648	NA			C15H15BrN2O2	CC(C)(C)C1=C(C(=CC(=C1)C=C(C#N)C(C#N)O)Br)O	WQKDEKCGQMOBLI-UHFFFAOYSA-N	No	3.2	334.032	0
74322497	NA			C41H60FN13O13	C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCCNC(=O)C2C(C(C(C(O2)CNC(=O)CN3C=C(N=N3)CCCF)O)O)O)CC4=CC=CC=C4)CC(=O)O	SDQRGILXNZSUMD-UHFFFAOYSA-N	No	-3.2	961.442	0
74336136	Tildipirosin			C41H71N3O8	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CCCCC3)C)C)CN4CCCCC4	HNDXPZPJZGTJLJ-UHFFFAOYSA-N	No	4.3	733.524	0
74426088	3-hydroxy-11-norcytisine			C10H12N2O2	C1C2CNC1C3=CC=C(C(=O)N3C2)O	AFTDVOKQJZAVLI-UHFFFAOYSA-N	No	-0.2	192.09	0
74086420	Sodium glycotaurocholate			C28H47N2NaO8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	PUODKHBECQMSKY-UHFFFAOYSA-M	Yes	NA	594.295	0
74030053	Bafilomycin B1			C44H65NO13	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C	KFUFLYSBMNNJTF-UHFFFAOYSA-N	No	5.9	815.446	0
74089302	sodium methylallyl sulfonate			C4H7NaO3S	CC=CCS(=O)(=O)[O-].[Na+]	AIDWMELCBZUXNK-UHFFFAOYSA-M	Yes	NA	158.001	0
74332265	Ckd732			C29H41NO6	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC4=CC=C(C=C4)OCCN(C)C)OC)C	ZEZFKUBILQRZCK-UHFFFAOYSA-N	No	4.4	499.293	0
74325892	GS-9256			C46H56ClF2N6O8PS	CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)OC4CC5C(=O)NC6(CC6CCCCCCCC(C(=O)N5C4)NC(=O)OC7CCCC7)P(=O)(CC8=C(C=CC=C8F)F)O	RFGUWOCFYCYEDM-UHFFFAOYSA-N	No	8.5	956.327	0
74329634	Guan-fu base A			C24H31NO6	CC(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)O)OC(=O)C)O)C	OGNUSOJAYIHLNS-UHFFFAOYSA-N	No	0.6	429.215	0
74222427	SCHEMBL15691525			C22H20F2N6O2	C1CC(CN(C1)C#N)N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=C(C=C(C=C4)F)F)C(=O)N)N	SQFDBQCBXUWICP-OAHLLOKOSA-N	No	3.5	438.162	0
74086516	Kalii Dehydrographolidi Succinas			C28H35KO10	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+]	ASSFASHREXZFDB-UHFFFAOYSA-M	Yes	NA	570.187	0
74819164	AKOS030231541			C15H12O5	C1=CC(=C(C=C1O)O)C(=O)C=CC2=CC(=CC(=C2)O)O	ZSMOFGFLBCKTKA-UHFFFAOYSA-N	No	2.8	272.068	0
74962687	NA			C20H22O5	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OCCCCCC(=O)O	SPYSFHZNMKLDCK-UHFFFAOYSA-N	No	4	342.147	0
74954669	NA			C11H10O6	CC(=O)OC(=CC1=CC(=C(C=C1)O)O)C(=O)O	FGNSPCQXRWBEHN-UHFFFAOYSA-N	No	1.1	238.048	0
74787565	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-NYDDMCLXSA-N	No	-1	480.163	0
74764323	CEFTRIAXONE SODIUM			C36H46N16Na4O21S6	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]	KTAVBOYXMBQFGR-LADFIWLLSA-J	Yes	NA	1322.094	0
74891361	Eribulin mesylate			C41H63NO14S	CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O.CS(=O)(=O)O	QAMYWGZHLCQOOJ-IJJXRQIPSA-N	Yes	NA	825.397	0
74787536	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-ZZLDRFQDSA-N	No	1.3	784.461	0
74787988	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-ODOGPVEPSA-N	No	-0.5	580.179	0
74765394	Arphamenine A			C16H26N4O7S	C1=CC=C(C=C1)CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O.OS(=O)(=O)O	ATNQLNFXRFGXDX-UHFFFAOYSA-N	Yes	NA	418.152	0
74976920	Sambicyanin		HMDB0037976	C26H29O15+	C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O	ZPPQIOUITZSYAO-UHFFFAOYSA-O	No	NA	581.151	1
74765134	Androstane-3,17-diol 17-sulfate			C19H32O5S	CC12CCC(CC1CCC3C2CCC4(C3CCC4OS(=O)(=O)O)C)O	KWYNDVHEQWYGIL-KHOSGYARSA-N	No	3.8	372.197	0
74960379	464930-42-5			C42H53ClN4O7S	CC1CCCC(N1CC2=CC=C(C=C2)CC(C(=O)N(C)C(C)C)NC(=O)CC(C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C.Cl	GLHHFOSVBQQNAW-UHFFFAOYSA-N	Yes	NA	792.332	0
74787566	Picroside II			C23H28O13	COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O	AKNILCMFRRDTEY-KAPZOGEHSA-N	No	-1.4	512.153	0
74888527	6-amino-2-ethynyl-5-methylpyridin-3-ol			C8H8N2O	CC1=CC(=C(N=C1N)C#C)O	YSWRGQIZKLGMAI-UHFFFAOYSA-N	No	0.8	148.064	0
74764517	DITHIAZANINE IODIDE			C23H23IN2S2	CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-]	MNQDKWZEUULFPX-UHFFFAOYSA-M	Yes	NA	518.035	0
74889155	YIL 781			C24H29ClFN3O2	CC1=NC2=C(C=C(C=C2)OC3=CC=C(C=C3)F)C(=O)N1CC4CCCN(C4)C(C)C.Cl	QQGRMONBDBMLSP-FERBBOLQSA-N	Yes	NA	445.193	0
74787987	Neoeriocitrin			C27H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	OBKKEZLIABHSGY-BMFDSOMCSA-N	No	-0.9	596.174	0
74787684	Sodium tauroglycocholate			C28H47N2NaO8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	PUODKHBECQMSKY-QZWBFCFVSA-M	Yes	NA	594.295	0
74933950	136849-88-2			C65H106O32	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O	BGTCFSJRFQXBHW-UHFFFAOYSA-N	No	-3.5	1398.667	0
74787537	LY2140023			C12H18N2O7S2	CSCCC(C(=O)NC1(CS(=O)(=O)C2C1C2C(=O)O)C(=O)O)N	VOYCNOJFAJAILW-OZFRBSTCSA-N	No	-4.4	366.056	0
75162647	NA			C16H16O8	CC(=O)OC1=C(C=C(C=C1)C=C(C(=O)OC)OC(=O)C)OC(=O)C	CXCQQOYUAIABGI-UHFFFAOYSA-N	No	1.7	336.085	0
75057924	NA			C18H20FNO3	C1COC(CN1)C(C2=CC=CC=C2)OC3=CC=CC=C3OCF	ZULICMXFAGJRTG-UHFFFAOYSA-N	No	3.1	317.143	0
75075610	NA			C17H27NO2	CCCCCC1=CC=C(C=C1)C=CC(C(CO)NC)O	JYEXUQKROPHSEF-UHFFFAOYSA-N	No	3.1	277.204	0
75240007	NA			C17H14F2IN3O4	CC(CONC(=O)C1=C(C2=CN=CC(=C2O1)F)NC3=C(C=C(C=C3)I)F)O	ZEZHPEIEEFTILY-UHFFFAOYSA-N	No	3.6	489	0
75071605	SCHEMBL3372215			C24H28N4O2	C1CCN(C1)CCN2C3=C(C=C(C=C3)C=CC(=O)NO)N=C2CCC4=CC=CC=C4	RCDIZKAYZBEALO-UHFFFAOYSA-N	No	3.4	404.221	0
75151365	NA			C26H30F6N2O2	CC(C)CCC(C1=CN=C(C=C1)C(F)(F)F)N2CCC(CC2C3=CC=C(C=C3)C(F)(F)F)CC(=O)O	JPYSCTNQOYSJRQ-UHFFFAOYSA-N	No	4.1	516.221	0
75310573	NA			C17H19NO4	CC(C1=CC=CC=C1)N2C=CC=C2C(=O)OCCC(=O)OC	FMEBRGLYLUDXCH-UHFFFAOYSA-N	No	2.7	301.131	0
75109931	NA			C19H22N2O3S2	CC(C)S(=O)(=O)NC1CCOCC1C2=CC=C(C=C2)C3=CC=C(S3)C#N	FFAGHPLLBXWCSF-UHFFFAOYSA-N	No	3.3	390.107	0
75081907	NA			C32H32O8S2	C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCCS(=O)(=O)O)C4=CC=C(C=C4)OCCCS(=O)(=O)O	PXUNIRWYGHGEAA-UHFFFAOYSA-N	No	6.4	608.154	0
75059709	SCHEMBL20272623			C21H18N4OS	CC1CNC2=C(C(=O)N1)SC3=C2C4=C(C=C3)N=C(C=C4)C5=CN=C(C=C5)C	CMWRPDHVGMHLSZ-UHFFFAOYSA-N	No	4	374.12	0
75052814	NA			C16H14O5	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OCC(=O)O	INVXNRJFCIBXGV-UHFFFAOYSA-N	No	3	286.084	0
75182178	NA			C17H19FN2O2	C1CC(=CC(=NOCCOCCF)C1)C#CC2=CC=CC=N2	IKBQPNVYXHKVJS-UHFFFAOYSA-N	No	2.2	302.143	0
75029408	NA			C19H19N5O3	CON=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=NC=C(C=C3)C(=NOC)N)N	WYHHQZBQOXLPPF-UHFFFAOYSA-N	No	2.2	365.149	0
75253234	4-(4-((2,4-Dioxothiazolidin-5-ylidene)methyl)-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile			C19H11F3N2O4S	COC1=C(C=CC(=C1)C=C2C(=O)NC(=O)S2)OC3=C(C=C(C=C3)C#N)C(F)(F)F	OBBIOCQFTMNSJI-UHFFFAOYSA-N	No	4.3	420.039	0
75464811	beta-Escin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-JVVFDPJCSA-N	No	0.7	1130.551	0
75144772	Parishin C			C32H40O19	C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)(C(=O)O)O)OC4C(C(C(C(O4)CO)O)O)O	PMVCHAWVCIWVLP-UHFFFAOYSA-N	No	-2.7	728.216	0
75466425	CINCHONIDINE			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-JIGUGWAPSA-N	No	2.7	294.173	0
75296842	Hydroxysafflor Yellow A			C27H32O16	C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O	IAVUBSCVWHLRGE-UHFFFAOYSA-N	No	-3.5	612.169	0
75106606	PIK-75			C16H15BrClN5O4S	CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)N=CC2=CN=C3N2C=C(C=C3)Br.Cl	VOUDEIAYNKZQKM-UHFFFAOYSA-N	Yes	NA	486.972	0
75001978	SC-46749			C22H34N8O7	COC1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	PASMAMFMZLIBKE-UHFFFAOYSA-N	No	-5.3	522.255	0
75149161	Licochalcone E			C21H22O4	CC(C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O)C(=C)C	SWPKMTGYQGHLJS-UHFFFAOYSA-N	No	5	338.152	0
75492723	Ligustroside			C25H32O12	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O	GMQXOLRKJQWPNB-OETWDZMNSA-N	No	-0.1	524.189	0
75299860	TL32711			C42H56F2N8O6	CCC(C(=O)N1CC(CC1CC2=C(NC3=C2C=CC(=C3)F)C4=C(C5=C(N4)C=C(C=C5)F)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)NC)O)O)NC(=O)C(C)NC	PKWRMUKBEYJEIX-UHFFFAOYSA-N	No	3.3	806.429	0
75162135	Tussilagone			C23H34O5	CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C	CFUPNMDNSQIWBB-UHFFFAOYSA-N	No	4.1	390.241	0
75130910	Gomisin D			C28H34O10	CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1(C)O)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3	VLLFEMVDMFTBHG-UHFFFAOYSA-N	No	3.5	530.215	0
75597535	NA			C23H20O10	COC1=C(C=C(C=C1)C2C(CC3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O	CEXLPAFKWSVHSK-UHFFFAOYSA-N	No	1.9	456.106	0
75955218	NA			C22H32O4	CC(C=CCC=CCC(C=CC=CCC=CCC=CCCC(=O)O)O)O	FRJZMMUVPROLHN-UHFFFAOYSA-N	No	3.8	360.23	0
75646785	NA			C15H10N2O2	C1=CC=C(C(=C1)C2=CC(=O)N=C3C=CC=CC3=N2)O	HHLLAFAFAOBVOR-UHFFFAOYSA-N	No	1.5	250.074	0
75989773	NA			C14H11N3O6	CN(C(=O)C1=CC2=C(C=C1)OCO2)N=CC3=CC=C(O3)[N+](=O)[O-]	PPLYRLDMCAISQP-UHFFFAOYSA-N	No	2.4	317.065	0
75578768	NA			C26H19Cl4N3O	CC1=C(N(N=C1C=CC(=O)NCC2=CC(=CC=C2)Cl)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl	HBGCUTUSCMOHLT-UHFFFAOYSA-N	No	7.7	531.025	0
75534857	Clindamycin hydrochloride			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-VSPYWEHYSA-N	Yes	NA	460.157	0
75530400	32289-58-0			C10H24ClN5	CC(=NCCCCCCNC(=NC)N)N.Cl	AJJCIRNNNHFGEQ-UHFFFAOYSA-N	Yes	NA	249.172	0
75534860	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-CIZLSLSGSA-N	No	-1.3	665.305	0
75641285	TAPI-1			C26H37N5O5	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)NCCN	AWNBSWDIOCXWJW-UHFFFAOYSA-N	No	1.3	499.279	0
75633798	BNTX maleate			C31H31NO8	C1CC1CN2CCC34C5C(=O)C(=CC6=CC=CC=C6)CC3(C2CC7=C4C(=C(C=C7)O)O5)O.C(=CC(=O)O)C(=O)O	GKHUUKGUNNYVGB-UHFFFAOYSA-N	Yes	NA	545.205	0
75530316	NORBORMIDE			C33H25N3O3	C1=CC=C(C=C1)C(=C2C3C=C(C2C4C3C(=O)NC4=O)C(C5=CC=CC=C5)(C6=CC=CC=N6)O)C7=CC=CC=N7	DNTHHIVFNQZZRD-YBQNZOIUSA-N	No	3.1	511.19	0
75905627	Cytosinine			C10H12N4O4	C1=CC(OC(C1N)C(=O)O)N2C=CC(=NC2=O)N	BCIARWGCSQRQRH-ARDNSNSESA-N	No	-3.9	252.086	0
76069825	NA			C22H31NO2	CC(=O)C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)O)C#N)C)C	FFNNUTDUHJWFEV-UHFFFAOYSA-N	No	3.6	341.235	0
76311076	CHEMBL3127424			C15H15N5O2S	CC(=O)NC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=NC=C2	NSZXXDRHAXJXQU-UHFFFAOYSA-N	No	0.8	329.095	0
76022377	J3.580.621K			C27H24FN5O3S	CC(C)(C1C2=C(N=C(C=C2)C3=CC(=C(C=C3)C(=O)N(C)C)F)OC4=CC=CC=C14)C(=O)NC5=NN=CS5	NFBRIOXZUUCQFQ-UHFFFAOYSA-N	No	4.2	517.158	0
76311077	CHEMBL3127434			C17H15N7O3S2	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NNC(=O)C3=CC=NC=C3	MZLJZAZGZPQJAL-UHFFFAOYSA-N	No	0.8	429.068	0
76224409	1,4-diamino-2-chloro-2-butene			C4H9ClN2	C(C=C(CN)Cl)N	WBZAUALWKYDLKI-UHFFFAOYSA-N	No	-0.9	120.045	0
76378529	NA			C26H34N2O5S	CC(C)CC(C(=O)NC(C(C)C)C(C1C(C1=O)C2=CC=CC=C2)O)NS(=O)(=O)C3=CC=CC=C3	PGKYLBOEZKMBCL-UHFFFAOYSA-N	No	4.5	486.219	0
76471688	NA			C29H36N2O5	CC=CC=CC(=O)N1CC2=C(CC1C(=O)O)C=CC(=C2)OCCC3=C(OC(=N3)C=CCCC(C)C)C	BOODRZWPUUYTES-UHFFFAOYSA-N	No	5.9	492.262	0
76336437	CHEMBL3127426			C13H11IN4OS	C1=CC(=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2)I	FLBNDYAGBWVXFJ-UHFFFAOYSA-N	No	2.3	397.97	0
76331191	Emamectin benzoate			C56H81NO15	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O	GCKZANITAMOIAR-HTNYPPKVSA-N	Yes	NA	1007.561	0
76324338	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-IMDCDJEBSA-N	No	2.1	842.514	0
76030824	1271-19-8			C10H10Cl2Ti	[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Cl-].[Cl-].[Ti+4]	YMNCCEXICREQQV-UHFFFAOYSA-L	Yes	NA	247.964	0
76308614	Simmondsin			C16H25NO9	COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O	KURSRHBVYUACKS-JICLZLQHSA-N	No	-3.3	375.153	0
76168195	Simocyclinone D8			C46H42ClNO18	CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C45C(C3O)(O4)C(CC6(C5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C	PLEGMCYXNQPJNV-UHFFFAOYSA-N	No	0.9	931.209	0
76419023	Ferroquine			C23H24ClFeN3	CN(C)CC1=C(C=[C-]C1)CNC2=C3C=CC(=CC3=NC=C2)Cl.C1C=CC=[C-]1.[Fe+2]	DLYPREQTTOHKSM-UHFFFAOYSA-N	Yes	NA	433.101	0
76170343	Reutericyclin			C20H31NO4	CCCCCCCC=CC(=O)N1C(C(=C(C1=O)C(=O)C)O)CC(C)C	GNGSBVNLHSNSDF-UHFFFAOYSA-N	No	5.1	349.225	0
76034973	MPT0E014			C17H14N2O4S	C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C=CC(=C3)C=CC(=O)NO	NBHWQUHEYOFBKG-UHFFFAOYSA-N	No	2.4	342.067	0
76315015	UNII-YGZ1037ELN			C85H138N2O20	CCC1CCCC(C(C(=O)C2=CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C.CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C	ZCQJWWOUMAIJSW-SABQUQDRSA-N	Yes	NA	1506.984	0
76314158	CHEMBL3114183			C21H20F6N4O3S	CC#CC1CN(CCN1C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)C3=CN=C(C=C3)N	SIFKNECWLVONIH-UHFFFAOYSA-N	No	3.1	522.116	0
76071881	UNII-3I487UHH95			C14H14N4O2S	CC1CNS(=O)(=O)N(C1)C2=CC3=C(C=C2)C(=NC=C3)C#N	ZKAVFOXYJCREBQ-SNVBAGLBSA-N	No	1.6	302.084	0
76316825	Friedelanol			C30H52O	CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O	XCDQFROEGGNAER-JIVXPGAESA-N	No	10.1	428.402	0
76210638	Cryptophycin-52			C36H45ClN2O8	CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)CC2=CC(=C(C=C2)OC)Cl)C(C)C3C(O3)C4=CC=CC=C4	LSXOBYNBRKOTIQ-MQHIEMKOSA-N	No	6.5	668.286	0
76462590	UNII-8W81O23W8A			C30H28FN3O5	CC1=CC2=C(C=C1)C(=O)N(C(=N2)CCN3C(=O)C4=C(C3=O)C(=CC=C4)OC(C)C)C5=CC=C(C=C5)OCCF	QQDPZYZOOMGMLD-UHFFFAOYSA-N	No	4.5	529.201	0
76317201	CHEMBL3093493			C16H14O7	COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3OC)O)OC	YOESAHHPMBOZJU-UHFFFAOYSA-N	No	2.7	318.074	0
76326902	Momilactone B			C20H26O4	CC1(CCC2C(=CC3C4C25CCC(C4(C(=O)O3)C)(OC5)O)C1)C=C	SONPFFIKLYCKOY-WJMILYJBSA-N	No	2.6	330.183	0
76189844	AZD6738			C20H24N6O2S	CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4	OHUHVTCQTUDPIJ-UHFFFAOYSA-N	No	2.6	412.168	0
76318706	Wilfoside C1N			C56H90O19	CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)C)OC)O	YUDOHRCAEPBFBO-ZNQKHRBLSA-N	No	4.1	1066.608	0
76550982	NA			C40H77N3O12	CCCNCC1(C(OC(CC1(C)OC)OC2C(C(C(CC(NC(C(C(C(OC(=O)C2C)CC)(C)O)O)C)C)(C)O)OC3C(C(CC(O3)C)N(C)C)O)C)C)O	HWATWVYEWMIMSO-UHFFFAOYSA-N	No	3.5	791.551	0
76968835	UNII-CC9149U2QX			C66H121Fe2NaO65	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O.C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O.C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O.C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O.C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[O-2].[O-2].[O-2].[Na+].[Fe+3].[Fe+3]	MQBDAEHWGRMADS-XNHLMZCASA-M	Yes	NA	2088.476	0
76546951	NA			C21H25FN2O4	CNC(=O)C1=CC=C(C=C1)C=CC2=CN=C(C=C2)OCCOCCOCCF	CJSYVJLIEGNMOL-UHFFFAOYSA-N	No	2.8	388.18	0
76512400	N-Lactoyl-Leucine			C9H17NO4	CC(C)CC(C(=O)O)NC(=O)C(C)O	BUMIGZVUJKNXCO-UHFFFAOYSA-N	No	-0.5	203.116	0
76968809	Mafosfamid			C9H19Cl2N2O5PS2	C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCCl	PBUUPFTVAPUWDE-UGZDLDLSSA-N	No	0.4	399.985	0
76968178	UNII-BA7THR07HH			C58H60Cl2N6O6S2	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)N=C=S)C(=O)O.CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=CC(=C4)N=C=S)C(=O)O.[Cl-].[Cl-]	ZCHFWDRVFPQJSN-UHFFFAOYSA-N	Yes	NA	1070.339	0
76958876	UNII-36ITO9SKQJ			C8H8N3Na2O6STc	C(C(=NCC(=O)[O-])[O-])N=C(CN=C(C[S-])[O-])[O-].[O-2].[Na+].[Na+].[Tc+5]	INROPJLRXLMWDB-UHFFFAOYSA-I	Yes	NA	417.9	0
76962180	UNII-242K8LE2BC			C50H72N14O16S2	CC(=O)O.CC(=O)O.C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	GNASTRMPURYAFJ-VCCVNBJCSA-N	Yes	NA	1188.469	0
76963096	UNII-536BQ2JVC7			C14H26N4O11P2	[H+].C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O	RZZPDXZPRHQOCG-OJAKKHQRSA-N	Yes	NA	488.107	0
76959248	Cefeprime dihydrochloride			C19H26Cl2N6O5S2	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].Cl.Cl	XQQAUWFZBOTKFQ-MHRNPJSASA-N	Yes	NA	552.078	0
76971380	UNII-140MW6WGAF			C20H27ClN2O2	CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C.Cl	FNCWZVOLGCRECX-LCJCZRDQSA-N	Yes	NA	362.176	0
76964236	UNII-0RPE15QPL0			C16H32GdN5O11	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.O.O.[Gd+3]	WYKPQCVMUQQKCL-UHFFFAOYSA-K	Yes	NA	628.134	0
76963544	UNII-7LP2MPO46S			C30H44N12O10S2	C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	VXAADOHKCZYPNU-ANNFTPPJSA-N	Yes	NA	796.274	0
76957990	UNII-2DS058H2CF			C24H32F6N2	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F.CCNC(C)CC1=CC(=CC=C1)C(F)(F)F	VJJSRECKAJPMHN-XFNAGHOKSA-N	Yes	NA	462.247	0
76963308	UNII-OKA6A6ZD4K			C18H12Cl12O6S2	C1C2C(CO[S+](O1)[O-])C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl.C1C2C(CO[S+](O1)[O-])C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	MAVWJPURCBBVJX-RUEDJIOMSA-N	Yes	NA	813.625	0
76963969	UNII-N1DEP08LNK			C6H6Ca5MgO24P6	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Mg+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]	HYZKUQIQEQQXOQ-UHFFFAOYSA-B	Yes	NA	871.565	0
76966816	Oxytetracycline calcium			C44H46CaN4O18	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)N(C)C)O)O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)N(C)C)O)O.[Ca+2]	VANYVCHXDYVKSI-MXWBXKMOSA-L	Yes	NA	958.243	0
76957333	UNII-74N8TKR9P8			C20H22Cl2O6	CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O.CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O	JGGJKXGWIKFGOA-VGMFFHCQSA-N	Yes	NA	428.079	0
76961227	UNII-OD5Q0L447W			C5H12N8	CC(=NN=C(N)N)C=NN=C(N)N	MXWHMTNPTTVWDM-VEPASKNESA-N	No	-2.2	184.118	0
76958180	UNII-CPH2U7DNDY			C43H57N5O11S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O.OS(=O)(=O)O	COFJBSXICYYSKG-OAUVCNBTSA-N	Yes	NA	851.378	0
76957235	UNII-Q86A197713			C12H23NO10S3	CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	GMMLNKINDDUDCF-JRWRFYLSSA-N	No	-2.1	437.048	0
76956918	UNII-9I7K4KJ1E4			C62H78N8O20S2	CC(C)(COC(=O)CCC(=O)OCC1=CN=CC=C1)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)COC(=O)CCC(=O)OCC2=CN=CC=C2)OC(=O)CCC(=O)OCC3=CN=CC=C3)OC(=O)CCC(=O)OCC4=CN=CC=C4	PCGCUXHCEFYPOT-YQOHNZFASA-N	No	0.8	1318.477	0
76969888	UNII-0E1T06685X			C20H20F2N3NaO6	CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)[O-].O.[Na+]	UDYLZWGOPQBQQT-ZSYJTXGQSA-M	Yes	NA	459.122	0
76968530	Ukrain			C66H75N6O18PS	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C.[OH-].[OH-].[OH-]	KIGCDEJCMKDBHU-ZLJUQBLKSA-K	Yes	NA	1302.46	0
76972714	UNII-21G81IKJ8L			C59H108N6NaO19P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+]	LRSAONQAUPMYDK-XNLRRNFISA-M	Yes	NA	1258.73	0
76973971	Altrenogest			C21H26O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O	VWAUPFMBXBWEQY-IVAOSVALSA-N	No	2.8	310.193	0
76962563	UNII-726LB05UOY			C14H9Cl5	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl	CVUGPAFCQJIYDT-CYBMUJFWSA-N	No	6.7	353.912	0
76957626	UNII-EQD2NNX741			C59H109N6O19P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)O)OC(=O)CCCCCCCCCCCCCCC	ZVLWUMPAHCEZAW-KRNLDFAISA-N	No	8.2	1236.749	0
76973979	26944-48-9			C18H26N2O4S	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C	RMTYNAPTNBJHQI-LUXYFRNMSA-N	No	3.2	366.161	0
76966351	UNII-3C39BY17Y6			C12H20O2S4	C=CCSS(=O)CC=C.C=CCSS(=O)CC=C	OHSKVWXDABANIT-UHFFFAOYSA-N	Yes	NA	324.035	0
76974754	hydroquinidine			C20H26N2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O	LJOQGZACKSYWCH-QPWZMSJCSA-N	No	3.1	326.199	0
76969110	UNII-L13V8793FQ			C60H88N2O19	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O	GVEVTKSEPQUIJA-BXMMMMRLSA-N	No	3.6	1140.598	0
76966528	TETRAHYDROURIDINE			C9H16N2O6	C1CN(C(=O)NC1O)C2C(C(C(O2)CO)O)O	UCKYOOZPSJFJIZ-OZRXBMAMSA-N	No	-2.4	248.101	0
76957227	UNII-R0HY55EB9E			C40H60Mn9N20S40Zn	C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].C(CNC(=S)[S-])NC(=S)[S-].[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Zn+2]	UYNPYIFEUKYCHF-UHFFFAOYSA-A	Yes	NA	2659.781	0
76963019	UNII-4CI033VJYG			C32H64O16	CC1OC(OC(OC(O1)C)C)C.CC1OC(OC(OC(O1)C)C)C.CC1OC(OC(OC(O1)C)C)C.CC1OC(OC(OC(O1)C)C)C	ZRDMBZITEDPYAG-UHFFFAOYSA-N	Yes	NA	704.419	0
76973794	Temazepam glucuronide			C22H21ClN2O8	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=CC=C4	KFYGTOURBGCWNQ-RYQNVSPKSA-N	No	1.3	476.099	0
76959346	UNII-12I91IOS6Z			C100H150N46O32	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1	IUKJNIOSXCPLLP-UHFFFAOYSA-N	Yes	NA	2508.156	0
76959217	BETA-AMANITIN			C39H53N9O15S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	IEQCUEXVAPAFMQ-SXZCQOKQSA-N	No	-3.8	919.338	0
76958191	UNII-88451Q4XYF			C20H36	C1CCC2CCCCC2C1.C1CCC2CCCCC2C1	HEZMQKDNJZOBEM-UHFFFAOYSA-N	Yes	NA	276.282	0
76974355	Paramorphan			C17H21NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O	IJVCSMSMFSCRME-IBENACCQSA-N	No	1.8	287.152	0
76871760	Stichoposide C			C68H110O32	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(CCC6(C5=CCC4C3(C)C)C)C(OC7=O)(C)CC(CC(C)C)OC(=O)C)C)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)OC)O)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(C(O1)CO)O)OC)O)O	OHVCWYKNFLTBKL-FVKDKELCSA-N	No	-1.3	1438.698	0
76957949	UNII-54E5P4SD4U			C42H52N6O10	CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(C(C(=O)O)O)(C(=O)O)O	LCWZQWWOZZUXTM-TVOBTDOISA-N	Yes	NA	800.374	0
76971721	Olesoxime			C27H45NO	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=NO)CCC34C)C	QNTASHOAVRSLMD-GYKMGIIDSA-N	No	8.8	399.35	0
76956848	Org-6370			C15H20ClN	CN(C)C1C2CC=CC1CC3=CC=CC=C23.Cl	ZTKAONUXTHAYGD-YRYCYXPXSA-N	Yes	NA	249.128	0
76963834	NOVOBIOCIN CALCIUM			C62H70CaN4O22	CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Ca+2]	HEJBMFPJLCJWER-CWPVBXIBSA-L	Yes	NA	1262.411	0
76957562	(R)-Pazinaclone			C25H23ClN4O4	C1CN(CCC12OCCO2)C(=O)CC3C4=CC=CC=C4C(=O)N3C5=NC6=C(C=C5)C=CC(=N6)Cl	DPGKFACWOCLTCA-LJQANCHMSA-N	No	2.8	478.141	0
76971970	UNII-BIK35ACJ0Q			C22H28N4	CC(CC1=CNC2=CC=CC=C21)N.CC(CC1=CNC2=CC=CC=C21)N	SEMQFCQRSCQTJK-NWKMIUOTSA-N	Yes	NA	348.231	0
76966344	UNII-YPU5B72OOI			C25H36ClNO4	CCCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O.Cl	XRHDQSKAXOSHGA-DTUSRQQPSA-N	Yes	NA	449.233	0
76955849	Alborixin			C48H84O14	CCC1C(CCC(O1)C2(CC(C(O2)(C3(CCC(O3)C(C4(C(CC(C(O4)CC5(C(CCC(O5)C(C)C(CC6C(CC(C(O6)C(C)C(=O)O)C)C)O)C)O)C)C)O)O)C)O)C)C)(C)O	WWDHGOLBPBWCNJ-BDJGSJGKSA-N	No	5.6	884.586	0
76968780	UNII-1DGG9VW8SA			C30H48O2	CC(=CCCC1(C2CCC(C2)C1=C)C)CO.CC(=CCCC1(C2CC3C1(C3C2)C)C)CO	MDCTURIGCBTRQI-KTHCBNISSA-N	Yes	NA	440.365	0
76969525	UNII-FX0ES3271V			C31H30N2O7S2	[H+].C1CC2=C3C(=C4C(=C2)C(=C5C=C6CCC[N+]7=C6C(=C5O4)CCC7)C8=C(C=C(C=C8)S(=O)(=O)[O-])S(=O)(=O)[O-])CCCN3C1	COIVODZMVVUETJ-UHFFFAOYSA-N	Yes	NA	606.149	0
76972680	UNII-016U10PN9N			C34H38Cl2N4O2S2	CN(C)CCCN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl.CN(C)CCCN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl	KRCDHLJDOADRAP-IKXJNKEISA-N	Yes	NA	668.181	0
76959813	UNII-VFU0OU98LO			C89H176O29	CCCCCCCCCC(=O)OCC(CO)O.CCCCCCCCCC(=O)OCC(CO)O.CCCCCCCC(=O)OCC(CO)O.CCCCCCCC(=O)OCC(CO)O.CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC.C(C(CO)O)O	OAISJQAVYXGUNP-ZZBVIQFUSA-N	Yes	NA	1709.23	0
76958463	Rutin sodium sulfate			C27H28Na2O22S2	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.[Na+].[Na+]	AEPKFYPUICCNAG-VBXOIZFTSA-L	Yes	NA	814.031	0
76972843	UNII-I4U9NZS9T5			C46H54N4O10	CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41	GLDSBTCHEGZWCV-NVDFJPPOSA-N	No	2.8	822.384	0
76971374	UNII-5SYZ8I05SH			C25H25NO6	CN(C)CCC=C1C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34.C(=CC(=O)O)C(=O)O	DQHRYCOJUKGIDH-WLHGVMLRSA-N	Yes	NA	435.168	0
76961489	UNII-EEO29FZT86			C37H43N5O9PdS	CCC1C(C2=CC3=NC(=C(C3=C(C)[O-])C)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=NCCS(=O)(=O)O)[O-])CC(=O)OC)CCC(=O)O)C)C.[Pd+2]	ONVJOHYXODCMDN-XNUYRYHJSA-L	Yes	NA	839.182	0
76960410	UNII-5OJT5606OA			C24H34FK2O9P	CC1(OC2CC3C4CCC5CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)COP(=O)([O-])[O-])C)O)F)C)C.[K+].[K+]	HLHXSFATMSXCPL-AIMLYJDOSA-L	Yes	NA	594.12	0
76968266	UNII-1VHT58TJ83			C55H58N5NaO20	CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)[O-])O)C)O.[Na+]	WTUXHNVTMYDUAM-DHHSFAMCSA-M	Yes	NA	1131.357	0
76968447	UNII-99T5TWO621			C10H22Cl2Hg2N4O4	COC(CNC(=O)N)C[Hg+].COC(CNC(=O)N)C[Hg+].[Cl-].[Cl-]	CTRXFRMIHDLEIC-QLZBWCHZSA-L	Yes	NA	734.041	0
76956083	Acid Blue 93			C37H28N3Na2O9S3+	C1=CC(=[NH+]C2=CC=C(C=C2)S(=O)(=O)[O-])C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]	MCPLVIGCWWTHFH-UHFFFAOYSA-M	Yes	NA	800.078	1
76959818	Prajmaline			C23H33N2O2+	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O	UAUHEPXILIZYCU-ALHOSYKFSA-N	No	2.7	369.254	1
76963508	UNII-21G4VMN6C9			C59H86N2O19	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC1C(C)CCC(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)O)O)O)C(=O)OC)OC4C(C(C(C(O4)C)O)N)O	GIDIUOCSTCGLRW-OUXUIHJTSA-N	No	2.9	1126.582	0
76959299	Avilamycin			C61H88Cl2O32	CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(CC4(O3)C)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(C(O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C	XIRGHRXBGGPPKY-GMJOKQQKSA-N	No	0.6	1402.464	0
76963658	UNII-051UM88S3X			C20H26ClN3O6S2	CC1(C(=O)N2C3C(C(C2(C(=O)N1C)SC)O)(C4=CC(=C(C(=C4N3C)OC)OC)Cl)O)SC	CKKYQBFKVBEKFR-UYUBTLJZSA-N	No	1.1	503.095	0
76967401	UNII-JM2621P2LS			C162H183Na9O45S9	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2O.CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2O.CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	ROZMPIRMUKSVIX-YTTILKAMSA-E	Yes	NA	3343.863	0
76974263	R 125489			C13H22N4O7	CC(=O)NC1C(C=C(OC1C(C(CO)O)OC)C(=O)O)N=C(N)N	QNRRHYPPQFELSF-OBGYCGJYSA-N	No	-3.2	346.149	0
76959646	Rhodiosin			C27H30O16	CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	WXBBQBYCUTXTJQ-ULMXTSOFSA-N	No	-0.7	610.153	0
76956224	UNII-R15K9Z4384			C21H27N3O6S	CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=C(C=C4)O)C(=O)OCOC)C	XMNFWSAYWSUJMH-ZXFNITATSA-N	No	1.6	449.162	0
76966485	Calcium pangamate			C20H36CaN2O16	CN(C)CC(=O)OCC(C(C(C(C(=O)[O-])O)O)O)O.CN(C)CC(=O)OCC(C(C(C(C(=O)[O-])O)O)O)O.[Ca+2]	JWLAOERSRUNGEF-JQVJEGKNSA-L	Yes	NA	600.169	0
76967176	Tiaprost			C20H28O6S	C1C(C(C(C1O)C=CC(COC2=CSC=C2)O)CC=CCCCC(=O)O)O	FYBFDIIAPRHIQS-KKBLUXBBSA-N	No	1.7	396.161	0
76960025	UNII-F6T0FI8XCS			C19H35ClN2O5S	CCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	UFFIWDQGZCWMIU-YLKLGEPYSA-N	No	2.7	438.196	0
76970502	Ristocetin A			C95H110N8O44	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)O)C)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C(=O)N6)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)OC)N)O	VUOPFFVAZTUEGW-SRXUPNLNSA-N	No	-6.5	2067.665	0
76968120	ABT-200			C23H29NO5S	CS(=O)(=O)O.C1CC(C2=C(C1)C3=C(C=C2)OCO3)CN4CCC(C4)C5=CC=CC=C5	IXLOGUKQFISQPX-JAXOOIEVSA-N	Yes	NA	431.177	0
76960599	UNII-XV9409EWG4			C48H44O12	CC(C1=CC2=C(C=C1)C3=CC(=C(C=C3OC2=O)OCC4=CC=C(C=C4)OC)OC)O.CC(C1=CC2=C(C=C1)C3=CC(=C(C=C3OC2=O)OCC4=CC=C(C=C4)OC)OC)O	MTJZNUGBXIWUJD-DXZWIFNPSA-N	Yes	NA	812.283	0
76970240	UNII-3J70CI8151			C8H8K2O5	C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[K+].[K+]	ZPZKADHMBHMAES-PXYBLNDHSA-L	Yes	NA	261.965	0
76957921	UNII-8P3C5MWQ7W			C16H19N2NaO5S	[H+].CC1(C(NC(S1)C(C(=O)[O-])NC(=O)CC2=CC=CC=C2)C(=O)[O-])C.[Na+]	UFLWEQBVKFKCSB-GRMSKOJTSA-M	Yes	NA	374.091	0
76967262	Bactacine			C18H26O	CC1=C(C=C(C(=C1)C2CC3CCC2(C3(C)C)C)O)C	RNRHMQWZFJXKLZ-JCKWVBRZSA-N	No	5.6	258.198	0
76971717	Tibalosin [INN]			C21H27NOS	CC(C(C1=CC2=C(C=C1)SCC2)O)NCCCCC3=CC=CC=C3	FJLRGFADCXTJNV-IIBYNOLFSA-N	No	4.3	341.181	0
76966109	UNII-JZG115B8H5			C216H288N24O72	CCCCCCC(C)C1=CC(=C(C(=C1)[N+](=O)[O-])OC(=O)C=CC)[N+](=O)[O-].CCCCCCC(C)C1=CC(=C(C(=C1)[N+](=O)[O-])OC(=O)C=CC)[N+](=O)[O-].CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-].CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-].CCCCCC(CC)C1=CC(=C(C(=C1)[N+](=O)[O-])OC(=O)C=CC)[N+](=O)[O-].CCCCCC(CC)C1=CC(=C(C(=C1)[N+](=O)[O-])OC(=O)C=CC)[N+](=O)[O-].CCCCCC(CC)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-].CCCCCC(CC)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-].CCCCC(CCC)C1=CC(=C(C(=C1)[N+](=O)[O-])OC(=O)C=CC)[N+](=O)[O-].CCCCC(CCC)C1=CC(=C(C(=C1)[N+](=O)[O-])OC(=O)C=CC)[N+](=O)[O-].CCCCC(CCC)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-].CCCCC(CCC)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-]	PICWGGJJNSNXQA-VTJFPKETSA-N	Yes	NA	4371.968	0
76963334	JESACONITINE			C35H49NO12	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	MGTJNQWIXFSPLC-DMCHUPBKSA-N	No	0.2	675.325	0
76963733	UNII-4CT385M7K2			C45H66N6O6	C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O.C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O.C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O	ZGTABXXEMOLASF-UHFFFAOYSA-N	Yes	NA	786.504	0
76956669	UNII-AAI486QVJO			C66H60O32	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)O.COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)O	MHEVUTATYXMGER-KHKAJOSVSA-N	Yes	NA	1364.307	0
76848959	as1069562			C20H23NO5S	C1COC(CN1)COC2=CC=CC3=C2CC=C3.C1=CC=C(C=C1)S(=O)(=O)O	HLSBLOLRAXOIFW-YDALLXLXSA-N	Yes	NA	389.13	0
76971747	UNII-8L6LAK9BTR			C180H202Na10O50S10	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2O.CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2O.CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.CC12CCC3=C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	ZGWGZNKNZDCNGF-LPICCFEASA-D	Yes	NA	3713.948	0
76970981	UNII-O70J1GE4YB			C21H27N3O5S	CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)OCOC)C	QTQPGZVDUCMVLK-ZXFNITATSA-N	No	2	433.167	0
77231567	1009571-63-4			C8H8N2O3S	C1CC(=O)N=C2N(C1)C(=CS2)C(=O)O	HPVMNFYDMAJZKL-UHFFFAOYSA-N	No	0.1	212.026	0
77275464	NA			C42H52N4O7S	CC1CCCC(N1CC2=CC=C(C=C2)C(C)C(C(=O)NC(C)C)NC(=O)CC(C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C	KSQYVFPNSOOOQA-UHFFFAOYSA-N	No	6.7	756.356	0
77068345	DB-074971			C20H21N4O3+	CC1[NH+](C2=C(N1CC3=NC=CN=C3)C(=O)C4=CC=CC=C4C2=O)CCOC	CJZJWYDXFXAJPQ-UHFFFAOYSA-O	No	1.7	365.161	1
77014448	Papm-BP			C25H32N4O7S	CC(C1C2CC(=C(N2C1=O)C(=O)O)SC3CCN(C3)C(=N)C)O.C1=CC=C(C=C1)C(=O)NCCC(=O)O	JQWGVORAFCVYJN-UUXYTOLQSA-N	Yes	NA	532.199	0
77173120	montirelin hydrate			C17H26N6O5S	CC1C(=O)NC(CS1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O	QRVZZYAOINXUSD-UHFFFAOYSA-N	Yes	NA	426.169	0
77050638	UNII-KJ9D084FO4			C22H35NO	CCCCCCC1CCC2=C(C1)C=CC(=C2)C3CCC(C3)(CO)N	BPMMYKAHRIEVDH-VOQZNFBZSA-N	No	5.4	329.272	0
77098495	CYCLOCHLOROTINE			C24H31Cl2N5O7	CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO	PMBVHCCVEPYDSN-KXPAZRKESA-N	No	0.2	571.16	0
77911570	NA			C25H26FN3O5S2	CC(=CCOC1=CC(=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)N3CCC(C3)F)C(=O)NC4=NC=CS4)C	KIBCHNCQTPWSGC-UHFFFAOYSA-N	No	4.8	531.13	0
77813159	NA			C16H18N2	CN(C)C1=CC=C(C=C1)C=CCC2=CC=NC=C2	QURXGTDNTHRACO-UHFFFAOYSA-N	No	3.5	238.147	0
77584028	NA			C34H52O8S	CCCCCCCCC(=O)OCCOC(=O)CCCSCCC1C(C(CC1=O)O)C=CC(CC2=CC(=CC=C2)COC)O	VILNJPRJIAVTQX-UHFFFAOYSA-N	No	5.2	620.338	0
77908888	NA			C15H28NO4+	CCCCCC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C	LOSHAHDSFZXVCT-UHFFFAOYSA-O	No	2.6	286.202	1
77906397	Diammonium glycyrrhizinate			C42H68N2O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N.N	SPPIIOPGDLITJE-BSOMNMPGSA-N	Yes	NA	856.457	0
77906400	CEFTRIAXONE SODIUM			C18H17N8NaO7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+]	YOBPSXOHCHDCMU-OOUOULNMSA-M	Yes	NA	576.028	0
77519848	Azaspiracid 2		HMDB0038234	C48H73NO12	CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC(=CC(O9)C=CCCC(=O)O)C)C)O)O)C)C	FWMJPUBOGPIFOU-PKNBQFBNSA-N	No	3.8	855.513	0
77985550	Eupalinolide A			C24H30O9	CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2	HPWMABTYJYZFLK-UHFFFAOYSA-N	No	1.2	462.189	0
77906396	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-NLZQSBDBSA-N	No	0.9	615.304	0
77565944	1863065-92-2			C21H30N4O2	CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3	ZWCCSIUBHCZKOY-UHFFFAOYSA-N	No	4.2	370.237	0
77519847	Azaspiracid-3		HMDB0038231	C46H69NO12	CC1CCC(OC1C(=C)CC23CC(CC(O2)C4C(O3)CC5(O4)C(CC(CN5)C)C)C)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC=CC(O9)C=CCCC(=O)O)C)O)O	XGHMSEQYABFWLF-JXMROGBWSA-N	No	3.4	827.482	0
78323835	Abrocitinib			C14H21N5O2S	CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3	IUEWXNHSKRWHDY-UHFFFAOYSA-N	No	1.7	323.142	0
78079758	NA			C28H24O8	COC1=C(C=C(C=C1)C=CC(=O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C4=CC(=C(C=C4)OC)OC)OC	BZTOTINRADIGBN-UHFFFAOYSA-N	No	4.9	488.147	0
78387585	4-fluoro-N-{2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl}-N-(2-pyrimidinyl)benzamide			C24H26FN5O2	COC1=CC=CC=C1N2CCN(CC2)CCN(C3=NC=CC=N3)C(=O)C4=CC=C(C=C4)F	ADELHWYAKAZUCR-UHFFFAOYSA-N	No	3.3	435.207	0
78201050	3-ethylidenequinuclidine			C9H15N	CC=C1CN2CCC1CC2	LWVFGZJXQONRFG-UHFFFAOYSA-N	No	1.1	137.12	0
78350426	SCHEMBL650140			C19H11F3N2O4S	COC1=C(C=CC(=C1)C=C2C(=O)NC(=O)S2)OC3=C(C=C(C=C3)C#N)C(F)(F)F	OBBIOCQFTMNSJI-LZYBPNLTSA-N	No	4.3	420.039	0
78357779	Nedaplatin			C2H8N2O3Pt	C(C(=O)[O-])[O-].N.N.[Pt+2]	GYAVMUDJCHAASE-UHFFFAOYSA-M	Yes	NA	303.018	0
78357827	actinomycin D			C62H86N12O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	RJURFGZVJUQBHK-DCUCITLNSA-N	No	3.8	1254.628	0
78358327	Aredia			C3H9NNa4O7P2+2	C(CN)C(O)(P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]	QYOIVDMOQBEPDG-UHFFFAOYSA-L	Yes	NA	324.945	2
78358483	Geniposide			C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-VWSFEJNESA-N	No	-2.3	388.137	0
78358338	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-XKZDMFDNSA-N	No	4.2	834.545	0
78122784	RDX5791			C50H66Cl4N8O10S2	CN1CC(C2=CC(=CC(=C2C1)Cl)Cl)C3=CC(=CC=C3)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)C4=CC=CC(=C4)C5CN(CC6=C(C=C(C=C56)Cl)Cl)C	DNHPDWGIXIMXSA-UHFFFAOYSA-N	No	5.1	1144.307	0
78358336	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-FTFMYPOGSA-N	No	0.6	408.142	0
78385080	lupeolic acid			C30H48O3	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)O)C)C	NYJYXELDYSTZFI-UHFFFAOYSA-N	No	9.1	456.36	0
78357784	AP20187			C82H107N5O20	CCC(C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCCC2C(=O)OC(CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCC(CNC(=O)COC5=CC=CC(=C5)C(CCC6=CC(=C(C=C6)OC)OC)OC(=O)C7CCCCN7C(=O)C(CC)C8=CC(=C(C(=C8)OC)OC)OC)CN(C)C	NSBGUMKAXUXKGI-BPNHAYRBSA-N	No	12.2	1481.751	0
78358527	Benzoylmesaconine			C31H43NO10	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	PULWZCUZNRVAHT-JQGYJHISSA-N	No	-0.7	589.289	0
78076265	Amyloid beta-Protein (1-15)			C78H107N25O27	CC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CN=CN4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)N	CSCAPVBQOYQJJF-UHFFFAOYSA-N	No	-9.7	1825.777	0
78302531	Sodium aescinate			C54H84NaO23+	CC(C(C)OC(=O)C)C(=O)OCC12C3CC(C(C1O)OC2CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)(C)C.[Na+]	OJTQULAMLNBGOY-UHFFFAOYSA-N	Yes	NA	1123.53	1
78358486	Benzoylaconine			C32H45NO10	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	DHJXZSFKLJCHLH-KOBDZNBMSA-N	No	-0.3	603.304	0
78358495	Guan-fu base A			C24H31NO6	CC(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)O)OC(=O)C)O)C	OGNUSOJAYIHLNS-CZORAKQYSA-N	No	0.6	429.215	0
78174063	Elatoside E		HMDB0040852	C46H74O16	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)O)C	QISCHUABGXFSHX-UHFFFAOYSA-N	No	2.8	882.498	0
78117269	1beta-Hydroxyalantolactone		HMDB0031970	C15H20O3	CC1CCC(C2(C1=CC3C(C2)OC(=O)C3=C)C)O	FRNIMDDQCZHAFA-UHFFFAOYSA-N	No	2.2	248.141	0
78358500	Scirpentriol			C15H22O5	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)O)C)CO	PXEBOIUZEXXBGH-QFNVDWFQSA-N	No	-1	282.147	0
78297419	6-hydroxy-5,6-dehydrosugiol			C20H26O3	CC(C)C1=C(C=C2C(=C1)C(=O)C(=C3C2(CCCC3(C)C)C)O)O	XLUHSPYVUOVWRM-UHFFFAOYSA-N	No	5.3	314.188	0
78382092	AR-C117977			C25H29N2O3S2+	CC(C)C[N+]1=C2C(C(=C(S2)CC3=CC=CC4=CC=CC=C43)SCCCO)C(=O)N(C1=O)C	QITDVGYRUXQVRA-UHFFFAOYSA-N	No	4.7	469.162	1
78069823	Cyprodime hydrochloride			C22H30ClNO3	COC1=CC=CC2=C1C34CCN(C(C2)C3(CCC(=O)C4)OC)CC5CC5.Cl	MMOBYZBXXHEAAX-UHFFFAOYSA-N	Yes	NA	391.191	0
78357830	Pneumocandin B0			C50H80N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O	DQXPFAADCTZLNL-RCCJUTPASA-N	No	0.5	1064.564	0
78243746	1103672-43-0			C21H38NNa2O5P+2	CCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)CP(=O)(O)O.O.[Na+].[Na+]	KUYQLJWFYWGYNJ-UHFFFAOYSA-N	Yes	NA	461.228	2
78357834	104723-60-6			C54H90O45	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C4C(C(C(O3)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(O4)C(C1O)O)CO)CO)CO)CO)CO)CO)O)O)CO)O)O)O)O	QFSFPJHBIGWPMD-PBVGKYIBSA-N	No	-18.8	1458.475	0
78265177	1-Hydroxypregnacalciferol			C21H32O2	CCC1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	XMDLIEZJERQGEY-ZHFUSYIKSA-N	No	4.2	316.24	0
78358489	Aconine			C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-FGBFNOOXSA-N	No	-2.5	499.278	0
78759348	Levothyroxine sodium			C15H10I4NNaO4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)[O-])I)I)CC(C(=O)O)N.[Na+]	YDTFRJLNMPSCFM-YDALLXLXSA-M	Yes	NA	798.669	0
78577434	Saxagliptin			C18H25N3O2	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	QGJUIPDUBHWZPV-APVRQELCSA-N	No	0.7	315.195	0
78759292	Didronel			C2H6Na2O7P2	CC(O)(P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+]	GWBBVOVXJZATQQ-UHFFFAOYSA-L	Yes	NA	249.938	0
78577433	Glycyrrhizic acid			C42H62O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C	LPLVUJXQOOQHMX-OFONILRHSA-N	No	3.7	822.404	0
78759298	CALCIUM THIOGLYCOLATE			C4H6CaO4S2	C(C(=O)O)S.C(C(=O)[O-])[S-].[Ca+2]	CNYFJCCVJNARLE-UHFFFAOYSA-L	Yes	NA	221.933	0
84297283	AKOS016534159			C18H16ClN3O3	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OCO4	VZPVOPPHVQJPNB-UHFFFAOYSA-N	No	4.1	357.088	0
84074187	AKOS023836585			C6H8N2O3	C1CC(=O)NC(=O)C1C(=O)N	QHBLRJNHNABNFX-UHFFFAOYSA-N	No	-1	156.053	0
84819388	3054-47-5			C12H19N3O7S	CC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	FVRWSIPJNWXCEO-BRFYHDHCSA-N	No	-4.4	349.094	0
85089045	SCHEMBL15319540			C17H14FIN2O3	CC(COC1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)I)O	JGMAMLWBLPPJQC-UHFFFAOYSA-N	No	2.8	440.003	0
85060229	NA			C19H29N3O6	CC(C)(C)C(C(=O)NC)NC(=O)C(C1=CC=C(C=C1)OC)C(CO)C(=O)NO	IOLRUMINDIUCLJ-UHFFFAOYSA-N	No	0.4	395.206	0
85041231	3-(4-chloro-3-fluoro-phenoxy)-2-hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-phenyl)-propionamide			C17H13ClF4N2O5	CC(COC1=CC(=C(C=C1)Cl)F)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O	LVWMWYCDQNZFKV-UHFFFAOYSA-N	No	3.8	436.045	0
85142083	NA			C26H42N2O4S	C1=CC(=CC=C1N)S(=O)(=O)NC(=O)CCCC=CCCCCCCCC=CCCCCCO	FTPLVFZPYUZKOK-UHFFFAOYSA-N	No	6	478.287	0
85115430	SCHEMBL1581869			C20H24N2O3S2	CS(=O)(=O)C1=CC=C(C=C1)C2(CC2C3CCCCC3)C(=O)NC4=NC=CS4	GSCWRMDHCYJPDA-UHFFFAOYSA-N	No	4.3	404.123	0
85309552	NA			C21H20O5	COC1=C(C=CC(=C1)C=CC=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O	JUDCTVXWYFNGQQ-UHFFFAOYSA-N	No	4	352.131	0
85468708	Pimagedine hydrochloride			CH7ClN4	C(=[NH+]N)(N)N.[Cl-]	UBDZFAGVPPMTIT-UHFFFAOYSA-N	Yes	NA	110.036	0
85138495	N-butylphenylnitrone			C11H15NO	CCCC[N+](=CC1=CC=CC=C1)[O-]	KBSMCMWBRXSBEM-UHFFFAOYSA-N	No	2.2	177.115	0
85174581	6''-Acetylapiin		HMDB0035464	C28H30O15	CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O	IJUKPRHUCJJFTO-UHFFFAOYSA-N	No	-0.3	606.158	0
85129233	org25435			C19H32BrNO6	CCC(C(=O)OC1=C(C=C(C=C1OC)C)OC)N(CCOC)CCOC.Br	XBLNHEIMGIIOCY-UHFFFAOYSA-N	Yes	NA	449.141	0
85364149	NONACHLOR			C10H5Cl9	C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	OCHOKXCPKDPNQU-VAWIPOKJSA-N	No	5.2	443.753	0
85369883	isopropyl 3,5-dimethoxy-4-hydroxycinnamate			C14H18O5	CC(C)OC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC	VWPAUIHDJJSZAQ-UHFFFAOYSA-N	No	2.6	266.115	0
85071419	JTE-607			C25H33Cl4N3O5	CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC(=C(C(=C2O)Cl)OCCN3CCN(CC3)C)Cl.Cl.Cl	JUJAUEQJEWIWCQ-UHFFFAOYSA-N	Yes	NA	597.114	0
85325328	Phyllanthoside			C40H52O17	CC1COC2(CC1OC(=O)C=CC3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)C)O)OC(=O)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O	VOTNXJVGRXZYOA-IXBKPEQYSA-N	No	1.6	804.32	0
85473463	Picrinine			C20H22N2O3	CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)C(=O)OC	BDXYPHKGNUGUFG-UYIKASJQSA-N	No	2.1	338.163	0
85850015	NA			C16H9ClN4O	C1=CC=C(C=C1)C2=NC(=O)C3=NN=CN3C4=C2C=C(C=C4)Cl	WQXWQXKWSMLGBI-UHFFFAOYSA-N	No	3.1	308.046	0
85541231	N-Lactoyl-Ile			C9H17NO4	CCC(C)C(C(=O)O)NC(=O)C(C)O	JYNQEELVVSUBGX-UHFFFAOYSA-N	No	-0.1	203.116	0
85539119	SCHEMBL17264581			C24H16N2	C1=CC=C(C=C1)C2=C3C=C(C4=C(C3=NC=C2)N=CC=C4)C5=CC=CC=C5	NDOAZIFVIDWKFV-UHFFFAOYSA-N	No	5.7	332.131	0
85565408	SCHEMBL7716965			C14H10N2O2	CC1=CC=C(C2=CC3=CC=CC=C3N=C12)[N+](=O)[O-]	NHGMLLDTAPPAOX-UHFFFAOYSA-N	No	3.7	238.074	0
85951342	NA			C10H8O2S	CC(=O)C1=CC2=CC=CC=C2S1=O	FZZKLFKRRVYVHK-UHFFFAOYSA-N	No	1.4	192.025	0
85846565	1-(Stearoyloxymethyl)imidasole			C22H40N2O2	CCCCCCCCCCCCCCCCCC(=O)OCN1C=CN=C1	PSXAZNHARQMXFW-UHFFFAOYSA-N	No	8.3	364.309	0
85766162	sulfanilamide monohydrate			C6H10N2O3S	C1=CC(=CC=C1N)S(=O)(=O)N.O	SCRIFBYBESIKHA-UHFFFAOYSA-N	Yes	NA	190.041	0
85864685	GOLD SODIUM THIOMALATE			C8H8AuNaO8S2	C(C(C(=O)[O-])S)C(=O)[O-].C(C(C(=O)[O-])S)C(=O)[O-].[Na+].[Au+3]	AGHLUVOCTHWMJV-UHFFFAOYSA-J	Yes	NA	515.922	0
85964470	tetrapentylammonium nitrate			C20H44N2O3	CCCCC[N+](CCCCC)(CCCCC)CCCCC.[N+](=O)([O-])[O-]	SQKOTLOEFIAXAU-UHFFFAOYSA-N	Yes	NA	360.335	0
85635467	ncx-4215			C14H17NO7	CC(=O)OC1=CC=CC=C1C(=O)OCCCCCO[N+](=O)[O-]	XURBPQKAHCNAOM-UHFFFAOYSA-N	No	2.5	311.101	0
85886323	benzo[a]pyrene tetrol			C20H12O4	C1=CC=C2C3=C4C(=CC2=C1)C=C(C5=C(C(=C(C(=C45)C=C3)O)O)O)O	NLLNNSCWFJSDIR-UHFFFAOYSA-N	No	5.4	316.074	0
86055599	NA			C11H13F3N2O	C1CN(CCN1)C2=CC(=C(C=C2)O)C(F)(F)F	IJBCBVIOADJKJZ-UHFFFAOYSA-N	No	1.9	246.098	0
86280366	Naringenin-7-O-glucuronide			C21H20O11	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O	BDCRTIDKZGEVEN-YKCLCNASSA-N	No	0.8	448.101	0
86013388	NA			C13H11NO3	C1CN1C2=CC(=O)C3=C(C2=O)C=CC(=C3)CO	IQXMNUZOCSBJEE-UHFFFAOYSA-N	No	0.8	229.074	0
86053593	NA			C18H28N2O	CCOC1=CC2=C(C=C1)NC=C2CCN(C(C)C)C(C)C	GKEIBYXMIDYZJG-UHFFFAOYSA-N	No	3.5	288.22	0
86249265	NA			C17H24O5	CC(C)CCCCCC(O)OC(=O)C1=CC=CC=C1C(=O)O	VBGYBXWEUOJCFY-UHFFFAOYSA-N	No	4.4	308.162	0
86051168	SCHEMBL2292509			C10H6F2O6S	CC1=CC(=O)OC2=C(C(=C(C=C12)F)OS(=O)(=O)O)F	MKBZAMDZJRISCP-UHFFFAOYSA-N	No	1.1	291.985	0
86278671	Nolotil			C26H32MgN6O8S2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Mg+2]	NHMUJYOBLYTIKO-UHFFFAOYSA-L	Yes	NA	644.157	0
86249268	NA			C17H22O5	CC(C)CCCCCC(=O)OC(=O)C1=CC=CC=C1C(=O)O	SNYLKSIISFUNGC-UHFFFAOYSA-N	No	4.2	306.147	0
86172790	SCHEMBL17938779			C9H8O7S	C1=CC(=C(C=C1C=CC(=O)O)OS(=O)(=O)O)O	VWQNTRNACRFUCQ-UHFFFAOYSA-N	No	0.6	259.999	0
86281591	SCHEMBL16196885			C27H28FN9O3	CC(C)C1=NC(=NO1)N2CCN(CC2)C3=NC=C(C=C3C#N)C4=CC(=C(C=C4)N5C=NN(C5=O)C6CCOC6)F	READJNFYOAOOFN-NRFANRHFSA-N	No	3.3	545.23	0
86095778	NA			C7H8O	CC=CC=CC=C=O	QJONAPKBIWLXBQ-UHFFFAOYSA-N	No	2.4	108.058	0
86205550	2-[[Bis(2-hydroxypropyl)amino]methyl]propenoic acid			C10H19NO4	CC(CN(CC(C)O)CC(=C)C(=O)O)O	AUABVUYEOFQLRF-UHFFFAOYSA-N	No	-2.6	217.131	0
86020385	NA			C15H15BrN2O2S	CN(C)CC1=CC=CC=C1SC2=C(C=CC(=C2)Br)[N+](=O)[O-]	IVVWUKQFRVDZNU-UHFFFAOYSA-N	No	4.3	366.004	0
86280293	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-AATZSFIASA-N	Yes	NA	861.378	0
86280331	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-UIDIZDHFSA-N	No	7.4	396.339	0
86217377	Oxybutynin AL			C5H2O2	C(=O)C#CC#CO	HKRQYGNUINCFGR-UHFFFAOYSA-N	No	0.6	94.005	0
86289077	POLYOXYETHYLENE SORBITAN MONOLAURATE			C26H50O10	CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO	HMFKFHLTUCJZJO-HHVQYONYSA-N	No	2.5	522.34	0
86222708	Clindamycin hydrochloride			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-ZSHBVFQLSA-N	Yes	NA	460.157	0
86287400	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-AMFIFCOJSA-N	No	4.3	639.377	0
86289583	ASIALOGANGLIOSIDE-GM1			C62H114N2O23	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	VELGMVLNORPMAO-HMWOVMCASA-N	No	6.5	1254.781	0
86280086	Pristimerin			C30H40O4	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O	JFACETXYABVHFD-ZAZHENERSA-N	No	6.3	464.293	0
86287409	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-QWRHTZMXSA-N	No	5.6	1029.602	0
86287429	CEFTRIAXONE SODIUM			C18H16N8NaO7S3-	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+]	YOBPSXOHCHDCMU-IXIFSOOLSA-L	Yes	NA	575.02	-1
86287431	Scopolamine hydrobromide			C17H22BrNO4	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br	WTGQALLALWYDJH-YEGITSFLSA-N	Yes	NA	383.073	0
86278167	Sodium polygalacturonate			C18H23NaO19-2	C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)[O-])OC3C(C(C(OC3C(=O)[O-])O)O)O)O)O)C(=O)[O-])O)O.[Na+]	NUCACHWVTZGFJN-PYSZDIKSSA-K	Yes	NA	566.073	-2
86289437	Aclacinomycin A			C42H53NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2[O-])C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)[NH+](C)C)O	USZYSDMBJDPRIF-SVEJIMAYSA-N	No	4.5	811.342	0
86278408	CEFTIZOXIME SODIUM			C13H12N5NaO5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	ADLFUPFRVXCDMO-TULZRXOXSA-M	Yes	NA	405.018	0
86287406	CYCLOPAMINE			C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-YQVODBNLSA-N	No	3.5	411.314	0
86278165	UNII-6897GXD6OE			C24H44FeO25-	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(C(CO)O)C(C(C(=O)[O-])O)O)CO)CO)O)O)O)O.O.[OH-].[O-2].[Fe+3]	MFBBZTDYOYZJGB-HAONTEFVSA-L	Yes	NA	788.152	-1
86280097	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-IDPZPFPJSA-N	No	0.1	364.189	0
86280312	Tiamulin (fumarate)			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-QETAFFDQSA-N	Yes	NA	609.334	0
86289926	Deforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-QSRQGROMSA-N	No	5.9	989.563	0
86289447	aclacinomycin N			C42H55NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2[O-])C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)[NH+](C)C)O	CPUWOKRFRYWIHK-BPPBZOKFSA-N	No	4.4	813.357	0
86290057	Heme a3			C49H60FeN4O6-	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CCCC(C)CCCC(C)CCCC(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe+3]	JDCCRDMXPNAUND-UHFFFAOYSA-J	Yes	NA	856.386	-1
86287562	Nimbolide			C27H30O7	CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C	JZIQWNPPBKFOPT-CEGILMFESA-N	No	2.2	466.199	0
86278324	RB006			C20H39N3NaO11P	COCCOC(=O)NCCCCC(C(=O)NCCCCCCOP(=O)(O)[O-])NC(=O)OCCOC.[Na+]	AYPFBAOWSFOSKF-UHFFFAOYSA-M	Yes	NA	551.222	0
86278173	UNII-33F4HZ53CP			C34H72N2O12	CC(CN(CCN(CC(C)OCC(C)OCCO)CC(C)OCC(C)OCCO)CC(C)OCC(C)OCCO)OCC(C)OCCO	BFKFABWTAFNFID-UHFFFAOYSA-N	No	-0.2	700.509	0
86289515	AMBREIN			C30H52O	CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(C)C	BIADSXOKHZFLSN-YUOBBQQMSA-N	No	9.6	428.402	0
86278230	UNII-X66V65NS5Z			C82H84Cl4N8O30	CC(C)CCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5Cl)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1Cl)O)OC1=C(C=CC(=C1)C(C(=O)NC(C(C1=CC(=C(O3)C=C1)Cl)O)C(=O)N9)NC)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)O)Cl)C(=O)O)O)O	RRLODODSHAQKPU-HBAKJDICSA-N	No	3.3	1802.402	0
86278353	Eflapegrastim			C17H32N2O7	CC(C(C(=O)O)NCCCOCCOCCCN1CCCC1C(=O)O)O	CJVXHUAPYZJGDW-ILXRZTDVSA-N	No	-4.8	376.221	0
86289513	aclacinomycin S			C36H45NO13	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2[O-])C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)[NH+](C)C)O	DNZPQXXGAMXDHH-FCNQEGBTSA-N	No	3.6	699.289	0
86280523	ETC-159			C19H17N7O3	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NN=C(C=C3)C4=CC=CC=C4	QTRXIFVSTWXRJJ-UHFFFAOYSA-N	No	0.5	391.139	0
86272865	GSK3008348			C29H37N5O2	CC1=CC(=NN1C2=CC=CC(=C2)C(CC(=O)O)CN3CCC(C3)CCC4=NC5=C(CCCN5)C=C4)C	ZMXBIIQMSGOIRZ-RCZVLFRGSA-N	No	2.4	487.295	0
86289068	Fuklasin			C9H18FeN3S6	CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]	WHDGWKAJBYRJJL-UHFFFAOYSA-K	Yes	NA	415.917	0
86305663	BI 689648			C16H18N4O2	COCC1=CN=CC(=C1)C2=CC3=C(N=C2)N(CCC3)C(=O)N	DJFDCVNQDFICKV-UHFFFAOYSA-N	No	0.6	298.143	0
86179606	Isoeilatin			C24H12N4	C1=CC=C2C(=C1)C3=C4C(=NC=C3)C5=NC6=CC=CC=C6C7=C5C(=NC=C7)C4=N2	XDEVBVOSOVLMDK-UHFFFAOYSA-N	No	4.3	356.106	0
86287422	Tenuifolin			C36H56O12	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C	DBJLNNAUDGIUAE-HGSCIFNISA-N	No	2.2	680.377	0
86278231	UNII-P211231K6P			C83H86Cl4N8O30	CC(C)CCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5Cl)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1Cl)O)OC1=C(C=CC(=C1)C(C(=O)NC(C(C1=CC(=C(O3)C=C1)Cl)O)C(=O)N9)NC)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)O)Cl)C(=O)O)O)O	XTPMKDURDRUIIR-KPSQPCMASA-N	No	3.8	1816.417	0
86223061	Clivorine			C21H28NO7+	CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)C=C	NEHWGXHBNGZJNY-KPGDEFSBSA-N	No	0.9	406.187	1
86278438	NORBORMIDE			C33H25N3O3	C1=CC=C(C=C1)C(=C2C3C=C(C2C4C3C(=O)NC4=O)C(C5=CC=CC=C5)(C6=CC=CC=N6)O)C7=CC=CC=N7	DNTHHIVFNQZZRD-VITAXUITSA-N	No	3.1	511.19	0
86271238	CHEMBL4109308			C22H20ClN7O	C1CC(CNC1)N(C2=C(C=CC=N2)Cl)C(=O)C3=CC=C(C=C3)N4C5=C(C=CC=N5)N=N4	FDTXHWQFIXYHCL-QGZVFWFLSA-N	No	3.1	433.142	0
86577644	TFV & Kaletra			C83H110N15O14PS2	CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O.CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.CC(CN1C=NC2=C1N=CN=C2N)OCP(=O)(O)O	VMRRVTPBNJHNDD-GJIPHGBESA-N	Yes	NA	1635.754	0
86574550	7-chloro-3-methyl-N-[2-(3-methylphenoxy)ethyl]quinoline-8-carboxamide			C20H19ClN2O2	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C=CC3=CC(=CN=C32)C)Cl	CXJZEXZBNUAOSV-UHFFFAOYSA-N	No	4.5	354.114	0
86572591	(3beta,8xi,9xi,14xi)-Cholestan-3-yl 2,3,4,6-tetra-O-sulfonato-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-sulfonato-alpha-D-mannopyranosyl-(1->3)-2,4,6-tri-O-sulfonato-alpha-D-mannopyranosyl-(1->2)-3,4,6-tri-O-sulfonato-alpha-D-mannopyranoside			C51H75O60S13-13	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC6C(C(C(C(O6)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OC7C(C(C(C(O7)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OC8C(C(C(C(O8)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C	MVGUXRGOSPSVTI-YFNABECPSA-A	No	-5.3	2062.919	-13
86574531	3,7-dichloro-N-[2-(3-methylphenoxy)ethyl]quinoline-8-carboxamide			C19H16Cl2N2O2	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C=CC3=CC(=CN=C32)Cl)Cl	DQUONWHFYFYOCB-UHFFFAOYSA-N	No	4.8	374.059	0
86576896	(2E,6E)-4-[4-(2-diethylaminoethyloxy)benzoyl]-2,6-bis(p-tolylmethylene)cyclohexanone			C35H39NO3	CCN(CC)CCOC1=CC=C(C=C1)C(=O)C2CC(=CC3=CC=C(C=C3)C)C(=O)C(=CC4=CC=C(C=C4)C)C2	PEJWYWMKZUPARR-KZOHAVLASA-N	No	7.3	521.293	0
86572598	(FeIII) P1			C52H20N4O16-10	C1=CC2=C(C3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C1[N-]2)C6=CC(=CC(=C6)C(=O)[O-])C(=O)[O-])C7=CC(=CC(=C7)C(=O)[O-])C(=O)[O-])C8=CC(=CC(=C8)C(=O)[O-])C(=O)[O-])C=C3)C9=CC(=CC(=C9)C(=O)[O-])C(=O)[O-]	GGQFZXHFPHZHOX-UHFFFAOYSA-D	No	11.5	956.087	-10
86579485	(2S)-4-amino-N-[(3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(3R,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide			C22H43N5O13	C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	LKCWBDHBTVXHDL-OXRZLHGASA-N	No	-7.9	585.286	0
86576942	(2E,6E)-4-[4-(2-dimethylaminoethyloxy)benzoyl]-2,6-bis[(4-nitrophenyl)methylene]cyclohexanone			C31H29N3O7	CN(C)CCOC1=CC=C(C=C1)C(=O)C2CC(=CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)C(=CC4=CC=C(C=C4)[N+](=O)[O-])C2	GYYBVXRBEJFOGK-WZGDJCGDSA-N	No	5.5	555.201	0
86576892	(2E,6E)-4-[4-[2-(1-piperidyl)ethoxy]benzoyl]-2,6-bis(p-tolylmethylene)cyclohexanone			C36H39NO3	CC1=CC=C(C=C1)C=C2CC(CC(=CC3=CC=C(C=C3)C)C2=O)C(=O)C4=CC=C(C=C4)OCCN5CCCCC5	CYIULIKWPZTPIL-FEBMMXQDSA-N	No	7.5	533.293	0
86574529	ZINC192299129			C17H18ClNO2	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C=C(C=C2)C)Cl	KZCCEHRRVUDYIU-UHFFFAOYSA-N	No	4.2	303.103	0
86576373	2-(4-bromophenyl)-3-(2-furyl)-1,2-dihydroquinazolin-4-one			C18H13BrN2O2	C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(C=C3)Br)C4=CC=CO4	LXWJNNFCTTXGNW-UHFFFAOYSA-N	No	4.4	368.016	0
86574486	1-hydroxy-N-[2-(3-methylphenoxy)ethyl]naphthalene-2-carboxamide			C20H19NO3	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C3=CC=CC=C3C=C2)O	DPOBHKIWAUSKGM-UHFFFAOYSA-N	No	4.7	321.136	0
86574429	N'-benzyl-2-(3-methylanilino)acetohydrazide			C16H19N3O	CC1=CC(=CC=C1)NCC(=O)NNCC2=CC=CC=C2	AQFVDOIODAPPOZ-UHFFFAOYSA-N	No	3.4	269.153	0
86574488	2-chloro-N-[2-(m-tolylsulfanyl)ethyl]benzamide			C16H16ClNOS	CC1=CC(=CC=C1)SCCNC(=O)C2=CC=CC=C2Cl	ZOLHZEHINIYERM-UHFFFAOYSA-N	No	4.4	305.064	0
86573702	6-O-megosaminyl-Ery A			C45H82N2O15	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC4CC(C(C(O4)C)O)N(C)C)C)C)O)(C)O	AQDNWXNCQXUYFD-WFGIJOBDSA-N	No	3.2	890.572	0
86573724	6-O-megosaminyl-Azithromycin			C46H87N3O14	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC4CC(C(C(O4)C)O)N(C)C)C)C)C)O)(C)O	HJHLKDIOGZQVAH-DYZGUMRTSA-N	No	4.6	905.619	0
86576345	2-[3-[(4-chloro-5-isopropyl-2-methyl-phenoxy)methyl]-4-methoxy-phenyl]-3-(2-diethylaminoethyl)-1,2-dihydroquinazolin-4-one			C32H40ClN3O3	CCN(CC)CCN1C(NC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)COC4=C(C=C(C(=C4)C(C)C)Cl)C	FLIMYUOUMNSPFC-UHFFFAOYSA-N	No	7.1	549.276	0
86576821	(2E,6E)-2,6-bis[(4-chlorophenyl)methylene]-4-[4-(2-morpholinoethoxy)benzoyl]cyclohexanone			C33H31Cl2NO4	C1COCCN1CCOC2=CC=C(C=C2)C(=O)C3CC(=CC4=CC=C(C=C4)Cl)C(=O)C(=CC5=CC=C(C=C5)Cl)C3	FICQQNBTTFQJKZ-VCNVVWDHSA-N	No	6.8	575.163	0
86576854	(2E,6E)-4-[4-(2-morpholinoethoxy)benzoyl]-2,6-bis(p-tolylmethylene)cyclohexanone			C35H37NO4	CC1=CC=C(C=C1)C=C2CC(CC(=CC3=CC=C(C=C3)C)C2=O)C(=O)C4=CC=C(C=C4)OCCN5CCOCC5	CFSVBDHOIZVCSY-KZOHAVLASA-N	No	6.2	535.272	0
86578645	Ingenol-3-dodecanoate			C35H56O6	CCCCCCCCCCCC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)(C4(C(C4(CC3C)C)(C)C)C)C)CO)O)O)C	CUPXSRUXWRMVAW-NRCSZYEJSA-N	No	7.1	572.408	0
86576941	(2E,6E)-2,6-bis[(4-chlorophenyl)methylene]-4-[4-(2-dimethylaminoethyloxy)benzoyl]cyclohexanone			C31H29Cl2NO3	CN(C)CCOC1=CC=C(C=C1)C(=O)C2CC(=CC3=CC=C(C=C3)Cl)C(=O)C(=CC4=CC=C(C=C4)Cl)C2	AQCQTPABYXHZEG-WZGDJCGDSA-N	No	7.1	533.152	0
86574466	[2-[2-(3-methylphenoxy)ethylcarbamoyl]phenyl] acetate			C18H19NO4	CC1=CC(=CC=C1)OCCNC(=O)C2=CC=CC=C2OC(=O)C	YAZHERQQCDGLGW-UHFFFAOYSA-N	No	3	313.131	0
86572985	CAS & AMB			C99H161N11O32	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	ZXXFXCSWHWNWBA-BHZHFJMESA-N	Yes	NA	2017.134	0
86574528	2-chloro-4-(dimethylamino)-N-[2-(3-methylphenoxy)ethyl]benzamide			C18H21ClN2O2	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C=C(C=C2)N(C)C)Cl	RZKNKPSJPDMYOU-UHFFFAOYSA-N	No	4	332.129	0
86574521	2-chloro-4,5-dimethoxy-N-[2-(3-methylphenoxy)ethyl]benzamide			C18H20ClNO4	CC1=CC(=CC=C1)OCCNC(=O)C2=CC(=C(C=C2Cl)OC)OC	URCNYZSNMDWALC-UHFFFAOYSA-N	No	3.8	349.108	0
86572600	5-[[4-[(1Z,4Z,9Z,15Z)-10,15,20-tris[4-[(3,5-dicarboxyphenyl)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylic acid			C80H44N4O20-10	C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)OCC8=CC(=CC(=C8)C(=O)[O-])C(=O)[O-])C9=CC=C(C=C9)OCC1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-])C=C4)C1=CC=C(C=C1)OCC1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-])[N-]3)OCC1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-]	NAVFISRUYBCKRD-UHFFFAOYSA-D	No	17.3	1380.255	-10
86576894	(2E,6E)-2,6-bis[(4-chlorophenyl)methylene]-4-[4-(2-diethylaminoethyloxy)benzoyl]cyclohexanone			C33H33Cl2NO3	CCN(CC)CCOC1=CC=C(C=C1)C(=O)C2CC(=CC3=CC=C(C=C3)Cl)C(=O)C(=CC4=CC=C(C=C4)Cl)C2	ROBLAMPNHJLTRH-VCNVVWDHSA-N	No	7.9	561.184	0
86574530	2-chloro-4-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide			C16H16ClNO3	CC1=CC(=CC=C1)OCCNC(=O)C2=C(C=C(C=C2)O)Cl	YNKLEZZEXHOQIK-UHFFFAOYSA-N	No	3.5	305.082	0
86576372	3-butyl-2-[3-[(4-fluorophenoxy)methyl]-4-methoxy-phenyl]-1,2-dihydroquinazolin-4-one			C26H27FN2O3	CCCCN1C(NC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)COC4=CC=C(C=C4)F	MRLOIICXSALDEJ-UHFFFAOYSA-N	No	5.6	434.201	0
86574487	(2-chlorophenyl)-[3-(3-methylphenoxy)azetidin-1-yl]methanone			C17H16ClNO2	CC1=CC(=CC=C1)OC2CN(C2)C(=O)C3=CC=CC=C3Cl	FMCYSMNOWHTEBE-UHFFFAOYSA-N	No	3.9	301.087	0
86572691	1-(3-Nitrophenyl)-4-isonicotinoylthiosemicarbazide			C13H11N5O3S	C1=CC(=CC(=C1)[N+](=O)[O-])NC(=S)NNC(=O)C2=CC=NC=C2	HHHVISVDLTUKSD-UHFFFAOYSA-N	No	1.5	317.058	0
86576853	(2E,6E)-4-[4-(2-morpholinoethoxy)benzoyl]-2,6-bis[(4-nitrophenyl)methylene]cyclohexanone			C33H31N3O8	C1COCCN1CCOC2=CC=C(C=C2)C(=O)C3CC(=CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)C(=CC5=CC=C(C=C5)[N+](=O)[O-])C3	BWZGIYHJUFACLH-VCNVVWDHSA-N	No	5.2	597.211	0
86576893	(2E,6E)-2,6-dibenzylidene-4-[4-[2-(1-piperidyl)ethoxy]benzoyl]cyclohexanone			C34H35NO3	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3CC(=CC4=CC=CC=C4)C(=O)C(=CC5=CC=CC=C5)C3	QGLXWPNKNOUWGI-KBWMUOTDSA-N	No	6.7	505.262	0
86576943	(2E,6E)-4-[4-(2-dimethylaminoethyloxy)benzoyl]-2,6-bis(p-tolylmethylene)cyclohexanone			C33H35NO3	CC1=CC=C(C=C1)C=C2CC(CC(=CC3=CC=C(C=C3)C)C2=O)C(=O)C4=CC=C(C=C4)OCCN(C)C	GQNLVVBVGPVOAL-JUWMQZRYSA-N	No	6.6	493.262	0
86576856	(2E,6E)-2,6-bis[(4-chlorophenyl)methylene]-4-[4-[2-(1-piperidyl)ethoxy]benzoyl]cyclohexanone			C34H33Cl2NO3	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3CC(=CC4=CC=C(C=C4)Cl)C(=O)C(=CC5=CC=C(C=C5)Cl)C3	YAZAQZZWOSHKEB-KUKFKUQFSA-N	No	8	573.184	0
86578643	Ingenol-3-trans-cinnamate			C33H42O5	CC1CC2(C(C2(C3(C=C(C(C4(C1(C3=O)C=C(C4OC(=C)C=CC5=CC=CC=C5)C)O)O)CO)C)C)(C)C)C	NLZBKAQZGMJUBI-RYIIFTHESA-N	No	4.9	518.303	0
86574509	AKOS028915905			C19H20ClNO2	C1CCC2=C(C1)C=CC(=C2)OCCNC(=O)C3=CC=CC=C3Cl	JLVGSNUEJFRJQN-UHFFFAOYSA-N	No	4.9	329.118	0
86573981	ANI & VOR			C74H87F3N12O18	CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)O)O.CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	IINANPIHRSXAEK-RXWNQPAGSA-N	Yes	NA	1488.621	0
86576855	(2E,6E)-2,6-dibenzylidene-4-[4-(2-morpholinoethoxy)benzoyl]cyclohexanone			C33H33NO4	C1COCCN1CCOC2=CC=C(C=C2)C(=O)C3CC(=CC4=CC=CC=C4)C(=O)C(=CC5=CC=CC=C5)C3	CAOWLNLHIPUIJD-XXGIQBRXSA-N	No	5.5	507.241	0
86573723	6-O-daunosaminyl-Ery A			C43H78N2O15	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC4CC(C(C(O4)C)O)N)C)C)O)(C)O	INICFOKWESOJFA-CAJSYREESA-N	No	2.2	862.54	0
86572852	Caspofungin & Voriconazole			C68H102F3N15O16	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	JENLVNWVNQNNSN-ZGEBZZBESA-N	Yes	NA	1441.758	0
86576981	(2E,6E)-2,6-dibenzylidene-4-[4-(2-dimethylaminoethyloxy)benzoyl]cyclohexanone			C31H31NO3	CN(C)CCOC1=CC=C(C=C1)C(=O)C2CC(=CC3=CC=CC=C3)C(=O)C(=CC4=CC=CC=C4)C2	PPLVCDHYFFMPNF-VCNVVWDHSA-N	No	5.9	465.23	0
86574137	ANI & AMB			C105H146N8O34	CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)O)O.CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	HUHLDXCYTBGXGC-QWQMFMSVSA-N	Yes	NA	2063.997	0
86574430	1-cyclohexyl-3-[(4-hydroxyphenyl)methylamino]thiourea			C14H21N3OS	C1CCC(CC1)NC(=S)NNCC2=CC=C(C=C2)O	PQUVOQUZZWYAHC-UHFFFAOYSA-N	No	2.7	279.141	0
86575615	NA			C48H78O19	CC1CC(C2CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	CFAPMVLVMVAYGU-CQBDMJJBSA-N	No	0.2	958.514	0
86573703	6-O-epidigitoxosyl-Ery A			C43H77NO16	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC4CC(C(C(O4)C)O)O)C)C)O)(C)O	MDXFAACIGNNIKY-WJVNHKRRSA-N	No	2.5	863.524	0
86574489	AKOS028914347			C18H20ClNO2	CC(C)C1=CC=C(C=C1)OCCNC(=O)C2=CC=CC=C2Cl	FGISAJNXTARZEP-UHFFFAOYSA-N	No	4.6	317.118	0
86576374	3-(4-morpholinobutyl)-2-(p-tolyl)-1,2-dihydroquinazolin-4-one			C23H29N3O2	CC1=CC=C(C=C1)C2NC3=CC=CC=C3C(=O)N2CCCCN4CCOCC4	LKMIJHDGRHOJRT-UHFFFAOYSA-N	No	3.5	379.226	0
86576116	N-[(4-benzyloxyphenyl)-cyclopropyl-methyl]-5-nitro-4,5-dihydrothiazol-2-amine			C20H21N3O3S	C1CC1C(C2=CC=C(C=C2)OCC3=CC=CC=C3)NC4=NCC(S4)[N+](=O)[O-]	NANOSABBVOCEEG-UHFFFAOYSA-N	No	3.8	383.13	0
86572599	(FeIII) TCPP			C48H24N4O8-6	C1=CC(=C([O-])[O-])C=CC1=C2C3=NC(=C(C4=NC(=C(C5=NC(=C(C6=CC=C2[N-]6)C7=CC=C(C=C7)C(=O)[O-])C=C5)C8=CC=C(C=C8)C(=O)[O-])C=C4)C9=CC=C(C=C9)C(=O)[O-])C=C3	RDNYWBHLPWGWIG-UHFFFAOYSA-H	No	8.5	784.159	-6
86576895	(2E,6E)-4-[4-(2-diethylaminoethyloxy)benzoyl]-2,6-bis[(4-nitrophenyl)methylene]cyclohexanone			C33H33N3O7	CCN(CC)CCOC1=CC=C(C=C1)C(=O)C2CC(=CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)C(=CC4=CC=C(C=C4)[N+](=O)[O-])C2	UKJGLNXNZIBVIY-VCNVVWDHSA-N	No	6.3	583.232	0
86576940	(2E,6E)-2,6-dibenzylidene-4-[4-(2-diethylaminoethyloxy)benzoyl]cyclohexanone			C33H35NO3	CCN(CC)CCOC1=CC=C(C=C1)C(=O)C2CC(=CC3=CC=CC=C3)C(=O)C(=CC4=CC=CC=C4)C2	DGIQUQVWOHSJFI-XXGIQBRXSA-N	No	6.6	493.262	0
86578644	Ingenol-3-hexanoate			C29H44O6	CCCCCC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)(C4(C(C4(CC3C)C)(C)C)C)C)CO)O)O)C	JVOGDKZMFMSQIS-IQSLPNCHSA-N	No	3.8	488.314	0
86767781	1H-Indol-3-ol, 5-methoxy-, 3-acetate			C11H11NO3	CC(=O)OC1=CNC2=C1C=C(C=C2)OC	VFWXIIHJAVJMAT-UHFFFAOYSA-N	No	2	205.074	0
86576857	(2E,6E)-2,6-bis[(4-nitrophenyl)methylene]-4-[4-[2-(1-piperidyl)ethoxy]benzoyl]cyclohexanone			C34H33N3O7	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3CC(=CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)C(=CC5=CC=C(C=C5)[N+](=O)[O-])C3	IEDTXFJGKAGWCO-KUKFKUQFSA-N	No	6.4	595.232	0
86763295	UNII-DI3477D0PI			C12H14FeO12	C(C(C1C(=C(C(=O)O1)[O-])O)O)O.C(C(C1C(=C(C(=O)O1)[O-])O)O)O.[Fe+2]	RFBYLSCVRUTUSB-ZZMNMWMASA-L	Yes	NA	405.983	0
86767262	Gadobutrol			C18H31GdN4O9	C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]	ZPDFIIGFYAHNSK-UHFFFAOYSA-K	Yes	NA	605.133	0
86741379	aztreonam			C13H17N5O8S2	CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N	WZPBZJONDBGPKJ-HMTIBFNOSA-N	No	0.3	435.052	0
86619108	AMIKACIN SULFATE			C22H43N5O17S-2	C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N.[O-]S(=O)(=O)[O-]	HIBICIOPDUTNRR-XTHCGPPUSA-L	Yes	NA	681.237	-2
86767267	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-WZSDKLKESA-N	No	7.3	628.304	0
86820676	IBANDRONATE SODIUM			C9H25NNaO8P2	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.O.[Na]	XEBZHSHAWYDRRB-UHFFFAOYSA-N	Yes	NA	360.095	0
86590683	ammonium aspartate			C4H13N3O4	C(C(C(=O)[O-])N)C(=O)[O-].[NH4+].[NH4+]	YEOCBTKAGVNPMO-JIZZDEOASA-N	Yes	NA	167.091	0
86579284	hesperidin			C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-QGFYHPQASA-N	No	-1.1	610.19	0
86574136	Dihydroartemisinin			C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-HCBCDUGMSA-N	No	2.5	284.162	0
86574135	Ferroquine			C23H24ClFeN3	CN(C)CC1=C(C=C[CH-]1)CNC2=C3C=CC(=CC3=NC=C2)Cl.[CH-]1C=CC=C1.[Fe+2]	DDENDDKMBDTHAX-UHFFFAOYSA-N	Yes	NA	433.101	0
86742405	FK-409			C8H13N3O4	CCC(=CC(=NO)C(=O)N)C(C)[N+](=O)[O-]	MZAGXDHQGXUDDX-MXRGZUMGSA-N	No	1.5	215.091	0
86572672	Ammothamnine			C15H24N2O2	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]	XVPBINOPNYFXID-AQYCGZOBSA-N	No	1	264.184	0
86755199	pentafluorobenzoyl acetate			C9H3F5O3	CC(=O)OC(=O)C1=C(C(=C(C(=C1F)F)F)F)F	WODCDQXOYWLWCW-UHFFFAOYSA-N	No	2.1	254	0
86613605	2-hydroxypropyl methacrylamide			C7H13NO2	CC(CC=C(C)C(=O)N)O	WXFIFTYQCGZRGR-UHFFFAOYSA-N	No	0	143.095	0
86567357	N-(1-Amino-3-methyl-1-oxobutan-2-yl)-1-(4-fluorobenzyl)-1H-indazole-3-carboxamide			C20H21FN4O2	CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F	AKOOIMKXADOPDA-UHFFFAOYSA-N	No	3.2	368.165	0
86567422	N-(1-Amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide			C18H26N4O2	CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C(C)C)C(=O)N	GIMHPAQOAAZSHS-UHFFFAOYSA-N	No	3.2	330.206	0
86582457	MR-2034			C19H27NO2	CC1C2CC3=C(C1(CCN2CC4CCCO4)C)C=C(C=C3)O	NLKLXMMOJZHSCB-UONJOCPKSA-N	No	2.2	301.204	0
86580497	Veltassa			C50H62CaF2O10	C=CCCCCC=C.C=CC1=CC=C(C=C1)C=C.C=CC1=CC(=CC=C1)C=C.C=CC1=CC=CC=C1C=C.C=C(C(=O)[O-])F.C=C(C(=O)[O-])F.C(C(C(C(C(CO)O)O)O)O)O.[Ca+2]	KDDZXVQCHUXALQ-NIQIMLPHSA-L	Yes	NA	900.394	0
86637813	MK5046			C20H18F6N4O	C1CC1(CC2=CN=C(N2)CC(C3=CC=C(C=C3)N4C=CC=N4)(C(F)(F)F)O)C(F)(F)F	UJINBEQCDMOAHM-GOSISDBHSA-N	No	4.1	444.138	0
86749548	MDL-103323			C28H32ClNO	CCN(CC)CCCCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3	UTYMHSHRSOOSEY-DQSJHHFOSA-N	No	8	433.217	0
86660217	AZD6738			C20H24N6O2S	CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4	OHUHVTCQTUDPIJ-RNHBAAACSA-N	No	2.6	412.168	0
86751488	MDL-103323			C34H40ClNO8	CCN(CC)CCCCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	AMKGTHFGXVUJGG-RXQWRGDBSA-N	Yes	NA	625.244	0
87088002	NA			C21H40NO4+	CCCCCCCCCCCC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C	BUBHHSHBKWNLLG-UHFFFAOYSA-O	No	5.9	370.296	1
87276089	SCHEMBL1682152			C18H33NO4	C(CCCC[N+](=O)[O-])CCCC=CCCCCCCCC(=O)O	QXPOGTPHCMZMRV-UHFFFAOYSA-N	No	6.2	327.241	0
87135268	SCHEMBL634032			C8H16N2O4	COC(=O)C(CCCCN)NC(=O)O	DPOCJMCHDWOBML-LURJTMIESA-N	No	-3	204.111	0
87309081	SCHEMBL1902007			C18H18O6	COC1=C(C(=C(C(=C1)C2=CC=CC=C2)C(=O)OC)C(=O)OC)OC	NUJBIUHVODXDJG-UHFFFAOYSA-N	No	3.2	330.11	0
87485712	NA			C19H15N4+	C1=CC=C(C=C1)N2[C+]=NN(N2C3=CC=CC=C3)C4=CC=CC=C4	FMZUSWKLIWKMDD-UHFFFAOYSA-N	No	7.1	299.13	1
87150788	SCHEMBL744348			C16H29ClO4	C(CCCCCCC(C(=O)O)Cl)CCCCCCC(=O)O	JCGXILAARRBTSH-UHFFFAOYSA-N	No	5.9	320.175	0
87185706	NA			C20H38N2O8+2	CC(CCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C(=O)OC(CC(=O)O)C[N+](C)(C)C	SLKIYANFZCKLJX-UHFFFAOYSA-P	No	0	434.263	2
87486798	SCHEMBL3157032			C7H14O3	CC(CCO)C(C)C(=O)O	RMCSELPCFZXZMG-UHFFFAOYSA-N	No	0.8	146.094	0
87072948	SCHEMBL160314			C15H21N5O7S	CC1C(CC2CC(NC3=NCC1N23)C(C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O	LHJPHMKIGRLKDR-NPSYHWQSSA-N	No	-2.6	415.116	0
87128935	anthracenyl ketone			C29H18O	C1=CC=C2C=C3C(=CC2=C1)C=CC=C3C(=O)C4=CC=CC5=CC6=CC=CC=C6C=C54	UOBPDWDHACOUJM-UHFFFAOYSA-N	No	8.3	382.136	0
87142342	SCHEMBL690871			C7H11N3O6	C(CC(=O)OC(=O)N)C(C(=O)OC(=O)N)N	MVHVWFHSXLHXEU-VKHMYHEASA-N	No	-2.2	233.065	0
87122653	lauroyl arginate			C18H36N4O3	CCCCCCCCCCCC(=O)OC(=O)C(CCCN=C(N)N)N	MPLTYSNDVAXTCP-HNNXBMFYSA-N	No	3.4	356.279	0
87076414	NA			C25H48NO4+	CCCCCCCCCCCCCCCC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C	YIGBMCKQXUEBKC-UHFFFAOYSA-O	No	8	426.358	1
87435891	SCHEMBL2786921			C6H11NO3	CC=C(C)OOC(=O)CN	XMMJXLKCWNEBJT-UHFFFAOYSA-N	No	0.6	145.074	0
87131396	SCHEMBL600792			C3H9O4PS	COCCOP(=S)(O)O	IBYZHOSMLJYFCH-UHFFFAOYSA-N	No	0	171.996	0
87141789	SCHEMBL687456			C10H19BrO11	C(C(C(C(C(C(C(C(C(C(=O)O)(O)Br)O)O)O)O)O)O)O)O	WJBYXCDDUPYHBM-VPTKLFLPSA-N	No	-5.2	394.011	0
87379454	SCHEMBL14629817			C18H31NO4	C(CCCC=CCC=CCCCCC[N+](=O)[O-])CCCC(=O)O	AVXZEYRIVAMKNG-UHFFFAOYSA-N	No	5.5	325.225	0
87217200	SCHEMBL1247215			C28H46O3	CC1=C(C=C2CCC(OC2=C1C=O)(C)CCCC(C)CCCC(C)CCCC(C)C)O	BJJRQELAOBGZAP-UHFFFAOYSA-N	No	9.4	430.345	0
87070927	SCHEMBL142669			C22H32O3	CCCCCCCCCCCC=CC=CC=CC=CC1=C(O1)C(=O)O	WFBVDVCOHFVTOU-UHFFFAOYSA-N	No	8.1	344.235	0
87147491	SCHEMBL720338			C27H46OS	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)S)C)C	KBEQDIRCNZZZRZ-KKLMKIPLSA-N	No	8.7	418.327	0
87081432	NA			C12H24NO5+	CC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)CO	LLTZCMHGDVZAGS-UHFFFAOYSA-O	No	-0.2	262.165	1
87411366	SCHEMBL2596763			C12H14NO5P	CC(C)OP(=O)(C)ON1C(=O)C2=CC=CC=C2C1=O	KVQCPBJKHFOQSK-UHFFFAOYSA-N	No	1.1	283.061	0
87307812	SCHEMBL1892630			C7H9NO4S	C(C=O)C1(C(N1)(CS)C(=O)O)C=O	QHBCLHBKCDMLMY-RQJHMYQMSA-N	No	-4.1	203.025	0
87119368	SCHEMBL512550			C21H30O3	CC12CCC(CC1=CC(C3C2CCC4(C3CCC4(C#C)O)C)O)O	JJKOQZHWYLMASZ-MWXVWLNNSA-N	No	2.2	330.219	0
87203027	SCHEMBL1129336			C9H14FN2O14P3	C1C(C(OC1N2C=CC(=O)NC2=O)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)F)O	ZMMVXDUVEOFGDY-XKBRQERYSA-N	No	-4.9	485.964	0
87487176	SCHEMBL3160273			C17H34OS	CCCCCCCCCCCCCCCC(=O)SC	GVSCLAAEYLXQJT-UHFFFAOYSA-N	No	7.2	286.233	0
87102356	SCHEMBL400256			C30H32N7+	CN1CCN(CC1)C2CC(C2)C3=C4C=NC=C[N+]4(C(=N3)C5=CC6=C(C=C5)C=CC(=N6)C7=CC=CC=C7)N	OXIPZTWVSBAWBY-UHFFFAOYSA-N	No	2.7	490.272	1
87258828	SCHEMBL1550224			C14H24O8	C(CCCCOC(=O)CC(CC(=O)O)(C(=O)O)O)CCCO	IYTVOERZYPLVIV-UHFFFAOYSA-N	No	0.1	320.147	0
87185718	NA			C13H26NO5+	C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCO	UUVDNOJXTPHJCF-UHFFFAOYSA-O	No	0.1	276.181	1
87356003	SCHEMBL2224902			C19H42O9P2	CCCCCCCCC(CCCCCCCC)(C(CO)O)OP(=O)(O)OP(=O)(O)O	SYPNPMJEXZJPTB-UHFFFAOYSA-N	No	3.9	476.23	0
87087940	NA			C21H38NO4+	CCCCCCCCCC=CC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C	DBJDCEJXEMUHGM-UHFFFAOYSA-O	No	5.4	368.28	1
87087942	NA			C12H24NO4+	CCCC(=O)OC(C[N+](C)(C)C)C(C)C(=O)O	GAUGMBZBACXFID-UHFFFAOYSA-O	No	1.1	246.171	1
87115828	SCHEMBL493351			C11H24O3S2	C(CCCCCS)CCCCCS(=O)(=O)O	ZHMBCKPANMQMNU-UHFFFAOYSA-N	No	3.5	268.117	0
87431050	SCHEMBL2748881			C15H15NO3S2	C1=CC=C2C(=C1)NC3=C(C=CC=C3S2)CCCS(=O)(=O)O	XYTMQRPSVMAHNX-UHFFFAOYSA-N	No	3.1	321.049	0
87185842	SCHEMBL998310			C3H10BNO3	B(C(C(C)O)N)(O)O	NOUZDDQAMKVOKX-GBXIJSLDSA-N	No	NA	119.075	0
87185388	SCHEMBL995237			C52H84N2O11	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)CNC(=O)CCC(C)C5CCC6C5(C(CC7C6C(CC8C7(CCC(C8)O)C)O)O)C)C)O)O)C	NSCOMOPAGLTJNO-QCHYPKLTSA-N	No	6.6	912.608	0
87261794	SCHEMBL1577692			C5H10N2O4	C(CC(=O)N)C(C(=O)OO)N	FTUAHWUTXSVUMM-VKHMYHEASA-N	No	-2	162.064	0
87181899	SCHEMBL965913			C8H17N3O2	CC(=N)OC(=O)C(CCCCN)N	FUQCUPGQGRUDRR-ZETCQYMHSA-N	No	-0.8	187.132	0
87161328	SCHEMBL811645			C8H2F14O5S	C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)S(=O)(=O)O)O	JLKALTDSLZXINK-UHFFFAOYSA-N	No	3.5	475.94	0
87185406	NA			C23H46NO5+	C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCCCCCCO	OMMZVRQHBRAUHL-UHFFFAOYSA-O	No	5.5	416.338	1
87087934	NA			C17H32NO3+	CCCCCCC=CC=CC(C(C[N+](C)(C)C)O)C(=O)O	CRTMCOLQVPAFPY-UHFFFAOYSA-O	No	3.5	298.238	1
87430657	SCHEMBL2744552			C5H8O4	C1COC(OC1)OC=O	DLMZIOWXPFYKEH-UHFFFAOYSA-N	No	0.2	132.042	0
87244233	SCHEMBL1444953			C16H25N5O12	C(CN(CC(=O)O)CC(C(=O)N)(C(=O)N)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	HRJYZHCXERBPOX-UHFFFAOYSA-N	No	-10.6	479.15	0
87060529	CEFTRIAXONE SODIUM			C18H18N8NaO7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.[Na]	XKYJAZULGNDPLX-IXIFSOOLSA-N	Yes	NA	577.036	0
87071853	Rosuvastatin			C44H56CaF2N6O12S2	CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C.[Ca]	GGPPBULYISSAKA-BGRFNVSISA-N	Yes	NA	1002.299	0
87083539	Navelbine			C49H60N4O14	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O	UUHYRRXICWUZHW-DVQXHHGDSA-N	Yes	NA	928.411	0
87085892	SCHEMBL262421			C14H27NaO7S	CCCCC[C-](CC)CC.C(C(C(=O)O)S(=O)(=O)O)C(=O)O.[Na+]	IUXHKQBYUCBAGB-UHFFFAOYSA-N	Yes	NA	362.138	0
87091364	Alphacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-AQVMIQFASA-N	No	6.8	400.334	0
87481305	teprenone			C46H76O2	CC(=CCCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C)C.CC(=CCCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C)C	DJAHKBBSJCDSOZ-ANPABJPISA-N	Yes	NA	660.585	0
87146076	SCHEMBL713780			C22H28FN3O8	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)C(=O)CF)NC(=O)OCC1=CC=CC=C1	HAXHVDDVZGEGCP-YEWWUXTCSA-N	No	1.2	481.186	0
87471703	oleyl acetyl glycerol			C23H44O4	CCCCCCCCC=CCCCCCCCCC(C(CO)O)(C(=O)C)O	FCSMZCCJFYQXRL-KHPPLWFESA-N	No	6.3	384.324	0
87423409	Ridaforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-AFTOUBNRSA-N	No	5.9	989.563	0
87282815	Z-Phe-Arg-Amc HCl			C33H37ClN6O6	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4.Cl	NXIWJKWURGALDP-WMXJXTQLSA-N	Yes	NA	648.246	0
87119843	Calcium glucoheptonate			C14H26CaO16	C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]	FATUQANACHZLRT-WXWVYBJSSA-L	Yes	NA	490.085	0
87317409	2'-Deoxy-5-Formyluridine 5'-(Tetrahydrogen Triphosphate)			C10H15N2O15P3	C1C(C(OC1N2C=C(C(=O)NC2=O)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	YCOXPTBWJXOXAV-XLPZGREQSA-N	No	-5.7	495.969	0
87126360	SCHEMBL564209			C16H22N4O4	CCC(=CC(=NO)CNC(=O)C1=CN=CC=C1)C(C(C)C)[N+](=O)[O-]	TVSPGDFLYLHCGW-PJBLTWOLSA-N	No	2.8	334.164	0
87071012	oleoylmethyltaurine			C21H41NO4S	CCCCCCCCC=CCCCCCCCC(=O)CNCCS(=O)(=O)O	CMJUNAQINNWKAU-KTKRTIGZSA-N	No	3.6	403.276	0
87954605	SCHEMBL6191067			C23H29N5O5S	CS(=O)(=O)OC(=O)C1(CCN(CC1)C2=CC=NC=C2)COC3=CC4=C(CCN(C4)C(=N)N)C=C3	YZRKHEBKXGJCGB-UHFFFAOYSA-N	No	1.2	487.189	0
87629607	SCHEMBL4165758			C22H40O2	CCCCCC(CCCCCCC(CCCC=CC=CC=C)O)O	MATQRIOWMQPKMF-HMTLIYDFSA-N	No	6.9	336.303	0
87728765	SCHEMBL4789142			C17H11NO4S	C1=CC(=CC=C1C2=C(C(=O)NC2=O)C3=CC=C(C=C3)OC=S)O	POSVFKCMDDVZSU-UHFFFAOYSA-N	No	2.6	325.041	0
87503511	SCHEMBL3276945			C6H6N2O2	C1=CC(=CC(=C1)ON=O)N	HGFVJSMTWKYHDQ-UHFFFAOYSA-N	No	0.6	138.043	0
87536334	phosphonomethylene alanine			C4H8NO5P	CC(C(=O)O)N=CP(=O)(O)O	QDNCTEVTARDSJQ-VKHMYHEASA-N	No	-1.5	181.014	0
87976363	SCHEMBL6332819			C10H12N2O2S	C1=CC(=CC(=C1)C(=O)NCCS)C(=O)N	MZEXMEPUYMIILP-UHFFFAOYSA-N	No	0.2	224.062	0
87833115	N-hydroxyethyllysine			C8H18N2O3	C(CCN)CC(C(=O)O)NCCO	PYQNNJNTQAKOOC-ZETCQYMHSA-N	No	-3.4	190.132	0
87523092	SCHEMBL3408462			C20H34O8	C(CCCCCCC(CC(=O)O)(CC(=O)O)CC(=O)O)CCCCCC(=O)O	JPQGSGTYJWWXTH-UHFFFAOYSA-N	No	4.1	402.225	0
87542099	SCHEMBL3569633			C25H29N2O5+	CCOC(=O)C1=C(C2=C(C1=NC)C=C(C=C2)OCC[N+]3(CCOCC3)O)C4=CC=CC=C4	KLWORCWCRNDDKI-UHFFFAOYSA-N	No	2.9	437.208	1
87793256	SCHEMBL5185416			C8H16O2S	CCCC(C(=S)OC(C)C)O	CDAXHWQXHLSPQS-UHFFFAOYSA-N	No	2.1	176.087	0
87920238	SCHEMBL5970916			C12H18N2O	CCCCC1=C(C(=CC=C1)N=CNO)C	SMDHBOVBFJTXKQ-UHFFFAOYSA-N	No	3.1	206.142	0
87981618	SCHEMBL6364950			C12H30N4O3P+	CCCCCCO[P+](=O)ONCCNCCNCCN	XMTYWNUHDJCASE-UHFFFAOYSA-N	No	0.3	309.206	1
87512346	SCHEMBL3338122			C15H16NO4P	CCP(=O)(CC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C#N)C	HDPYDWWCCJFFRT-UHFFFAOYSA-N	No	1.8	305.082	0
87986703	SCHEMBL6399921			C10H11ClFN5O4	C1=NC2=C(N1C3C(C(C(O3)CO)O)(O)F)N=C(N=C2N)Cl	JPYHSHDXAFKAKB-ZAGIMPAMSA-N	No	0.1	319.048	0
87771764	SCHEMBL5063383			C22H16O10S	C1=CC=C(C=C1)C2(C(C(=O)C3=CC=CC=C3O2)C(=O)C4=CC(=C(C(=C4)O)O)O)OS(=O)(=O)O	XMSGWKGJEXUELL-UHFFFAOYSA-N	No	2.3	472.046	0
87926101	SCHEMBL6014225			C26H41N3O5	CCCCC(C=O)N(C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N)C(=O)OCC1=CC=CC=C1	RVKOPPCNXLKALL-VABKMULXSA-N	No	4.6	475.305	0
87579245	SCHEMBL3812389			C12H26O	CCCCCCCOCCC(C)C	PLFPUHFCYPAHFP-UHFFFAOYSA-N	No	4.6	186.198	0
87872529	SCHEMBL5666448			C9H18N2O4	CC(C(=O)NCCCCC(C(=O)O)N)O	TVFTZQHBUQYHFH-MLWJPKLSSA-N	No	-3.2	218.127	0
87504319	SCHEMBL3281535			C28H50FN4O7PS	CCOP(=O)(CCCCCCCCCC(=O)NCCCCCNC(=O)C1(C2C(CS1)NC(=O)N2)CCCCC(=O)O)F	ZBLFGOSBQYATBR-VORCFDGASA-N	No	3.1	636.312	0
87517085	UNII-IY9XDZ35W2			C12H26O13	C(C(C(C(C(C=O)O)O)O)O)O.C(C(C(C(C(C=O)O)O)O)O)O.O	LGNWNHXUNNLICK-HXIISURNSA-N	Yes	NA	378.137	0
87795236	50-56-6			C45H67F3N12O14S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.C(=O)(C(F)(F)F)O	HCWNGYCIMQIGKC-BXUJZNQYSA-N	Yes	NA	1120.429	0
87793884	GOLD SODIUM THIOMALATE			C4H5AuNa2O4S	C(C(C(=O)O)[S-])C(=O)O.[Na].[Na].[Au+]	GYGFCIRNFJIRSI-UHFFFAOYSA-M	Yes	NA	391.937	0
87716431	Cefmenoxime hydrochloride			C32H35ClN18O10S6	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl	MPTNDTIREFCQLK-HRAACVKBSA-N	Yes	NA	1058.08	0
87949193	Cetrorelix acetate			C74H100ClN17O18	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C.CC(=O)O.CC(=O)O	DTPVYWHLQLAXFT-SMCUOGPFSA-N	Yes	NA	1549.712	0
87845781	SCHEMBL5504023			C9H14NO4P	C1=C(OC=C(C1=O)OPCCCN)CO	XBVUKAHAVXVVAD-UHFFFAOYSA-N	No	-1.3	231.066	0
87622762	cefdinir			C14H13N5O5S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	RTXOFQZKPXMALH-MYIOLCAUSA-N	No	0	395.036	0
87604756	trioxyethylene dimethacrylate			C10H14O7	CC(=C)C(=O)OCCOOOOC(=O)C(=C)C	HRDHVEJYLMDQGM-UHFFFAOYSA-N	No	2.1	246.074	0
87682079	SCHEMBL4522866			C14H16N2O8S2	CC(C(=O)OSSOC(=O)C(C)N1C(=O)CCC1=O)N2C(=O)CCC2=O	LACAPSIKXZYTNR-UHFFFAOYSA-N	No	-0.2	404.035	0
87604884	calcium carbamate			C2H4CaN2O4	C(=O)(N)[O-].C(=O)(N)[O-].[Ca+2]	QCVZVMTWFMXZEU-UHFFFAOYSA-L	Yes	NA	159.98	0
88042895	SCHEMBL6796630			C11H8N4O5S	C1=CC(=CC=C1N2C=NC3=C2NC(=O)NC3=O)S(=O)(=O)O	XAYOZZGVBLRBJK-UHFFFAOYSA-N	No	-0.4	308.022	0
88380687	SCHEMBL8888464			C10H20O2S	CCCCCSCCCCC(=O)O	QBCATSXQWFFKGR-UHFFFAOYSA-N	No	2.9	204.118	0
88284864	SCHEMBL8355604			C18H20N2O5	C1=CC=C(C=C1)CC(C(=O)ONC(CC2=CC=C(C=C2)O)C(=O)O)N	NPMLFXDVPKSWJL-HOTGVXAUSA-N	No	-0.1	344.137	0
88119324	NA			C18H37NO3	C(CCCCCCCC(=O)O)CCCCCCCNCCO	GWQRMLZYFJTFCM-UHFFFAOYSA-N	No	2.8	315.277	0
88192024	SCHEMBL7725825			C8H16O4	C(CCOC(=O)CCCO)CO	BJPPRZUFSHDVDQ-UHFFFAOYSA-N	No	-0.2	176.105	0
88321905	SCHEMBL8558677			C10H5F18NO3S	C(CO)N(F)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	AENANGVCPSFGPQ-UHFFFAOYSA-N	No	5.1	560.97	0
88032356	SCHEMBL6709209			C10H12N4O3S	C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CS)O)O	PHKBTXPSBIZMOV-FDDDBJFASA-N	No	-0.3	268.063	0
88442374	SCHEMBL9296936			C12H16N2O5S	C1=C(C=C(C(=C1O)O)C(=O)C(CS)N)CC(C(=O)O)N	RHWBBZBVTUTKAP-MQWKRIRWSA-N	No	-2.5	300.078	0
88116579	Ceftiofur sodium			C19H16N5NaO7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]	RFLHUYUQCKHUKS-LDYGMWQQSA-M	Yes	NA	545.011	0
88046200	cefdinir			C14H13N5O5S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	RTXOFQZKPXMALH-PELKAZGASA-N	No	0	395.036	0
88334112	cesium 5-sulfosalicylate			C7H5CsO6S	C1=CC(=C(C=C1S(=O)(=O)O)C(=O)[O-])O.[Cs+]	NWFBZLMUFAHPNH-UHFFFAOYSA-M	Yes	NA	349.886	0
88173377	SCH23390			C21H22ClNO5	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl.C(=CC(=O)O)C(=O)O	FGHVSEXHEAUJBT-WMQZXYHMSA-N	Yes	NA	403.119	0
88100170	Swietenose			C12H22O11	C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O	AYRXSINWFIIFAE-BSJBRCJESA-N	No	-5	342.116	0
88524815	SCHEMBL9848723			C7H16O6S2	CCCCC(OS(=O)(=O)C)OS(=O)(=O)C	USYHXBDRSVLRLK-UHFFFAOYSA-N	No	1	260.039	0
88564165	N-imino-l-lysine			C6H13N3O2	C(CCN)CC(C(=O)O)N=N	STYRNWKGRXHDLY-YFKPBYRVSA-N	No	-1.5	159.101	0
88962189	SCHEMBL12814326			C7H14O3	CCCCOCC(=O)CO	MHKHRXVYQVIKLS-UHFFFAOYSA-N	No	0.4	146.094	0
88547250	SCHEMBL9996194			C4H8N2OS3	C(C(=S)N)S(=O)CC(=S)N	SEESXGRTPVRHIJ-UHFFFAOYSA-N	No	-1.3	195.98	0
88619861	SCHEMBL10494124			C4H7NNa2O4	C(C(C(=O)O)N)C(=O)O.[Na].[Na]	RSGZSOVOBKWVBG-UHFFFAOYSA-N	Yes	NA	179.017	0
88922160	ergotamine tartrate			C70H76N10O16	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O	CJMJLDQKTOJACI-SEUSHGJOSA-N	Yes	NA	1312.544	0
88651792	cefteram pivoxil			C22H27N9O7S2	CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	UIYAXIPXULMHAI-KDOFPFPSSA-N	No	3.1	593.147	0
88734644	SCHEMBL11160621			C24H30O3S	CC(=CC1=CC=C(C=C1)S(=O)(=O)OC)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	MLYWTSIIVNLGSO-BMRADRMJSA-N	No	7.2	398.192	0
88709382	Nbg-dtc			C14H20NNaO5S2	C1=CC=C(C=C1)CN(CC(C(C(C(CO)O)O)O)O)C(=S)[S-].[Na+]	BKOVQKBWCURYNR-VXERAZRLSA-M	Yes	NA	369.068	0
89405270	SCHEMBL14689230			C18H29NO4	C(CCCC=CCC=CCC=CCC[N+](=O)[O-])CCCC(=O)O	CZCNCPSVLLDKPE-UHFFFAOYSA-N	No	5.2	323.21	0
89284281	SCHEMBL14236889			C6H13NS	CC1C(SC(N1)C)C	WVBKHRXICZEHEK-UHFFFAOYSA-N	No	1.6	131.077	0
89226047	H-Ser-Asp-Gly-Arg-Gly-OH			C17H30N8O9	C(CC(C(=O)NCC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)N)CN=C(N)N	UVLWLKCNNYTXDT-GUBZILKMSA-N	No	-7.9	490.214	0
89131271	SCHEMBL13624709			C11H9NO2	C1=CC=C2C(=C1)C(=CC(=O)C2=O)CN	AJEQUMXCSVGOKU-UHFFFAOYSA-N	No	-0.1	187.063	0
89253081	SCHEMBL14125890			C49H76O2	CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	BKVLNSPQNXSFHD-ANGZZTDYSA-N	No	17.4	696.585	0
89400555	SCHEMBL14673118			C25H14O15	C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C(=C3C(=O)O)C(=O)O)OC(=O)O)C(=O)O)C(=O)O)O	MBSCALCQFHSJFK-UHFFFAOYSA-N	No	3	554.033	0
89106700	SCHEMBL13518146			C3H10N3O3P	C(COP(=N)(N)N)C(=O)O	KQFNGGLXXYFAFJ-UHFFFAOYSA-N	No	-1.3	167.046	0
89077401	ILOPROST			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-QYUAYYPJSA-N	No	2.8	360.23	0
89037726	KR-31378			C22H27N5O4	CC1(C(C(C2=C(O1)C=CC(=C2)N)NC(=NCC3=CC=CC=C3)NC#N)O)C(OC)OC	OZHUPJHJQIEDFA-VWIBBUNHSA-N	No	1.8	425.206	0
89177856	O-Desmethyl Quinine			C19H22N2O2	C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O	VJFMSYZSFUWQPZ-XJBYYXJJSA-N	No	2.6	310.168	0
89237994	SCHEMBL14056665			C25H40O4	CC(CCC(=O)OC)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C	XTGSMFGCHJDFGH-DWCNNMIVSA-N	No	5.2	404.293	0
89572384	SCHEMBL14955742			C18H14O6	C1=CC(=CC=C1C=CC(=O)OC2=C(C=CC(=C2)C=CC(=O)O)O)O	WZRNQKBIAXJFLT-UHFFFAOYSA-N	No	3	326.079	0
89763777	NA			C13H19O5P	CC(C1=CC=C(C=C1)CC(C)(C)P(=O)(O)O)C(=O)O	ZPOUHKVLNZLCPN-UHFFFAOYSA-N	No	1	286.097	0
89815656	SCHEMBL15272526			C16H20F3N3O3	CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=CC=C2OC(F)(F)F	LQUGAZRMDISOIX-UHFFFAOYSA-N	No	2.6	359.146	0
89894962	SCHEMBL15376739			C20H30O5	CCC(C=CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)O	AOPOCGPBAIARAV-CEXWTWQISA-N	No	2.4	350.209	0
89651105	SCHEMBL15059598			C8H15N3O2	CC(=C)C(=O)OCCCN=C(N)N	JMTIWTZWNXVIJD-UHFFFAOYSA-N	No	0.4	185.116	0
89926783	SCHEMBL15419669			C22H29Cl3N4O4S	C1CN(S(N(C1)C2=C(C=C(C=C2Cl)Cl)Cl)(O)O)CC(=O)NC3C4CC5CC3CC(C5)(C4)C(=O)N	GJSJRPUXTVXARV-UHFFFAOYSA-N	No	4.2	550.098	0
89587494	SCHEMBL14975474			C5H7NO4	CC1C(C(=O)O1)NC(=O)O	CABVRFREBBFWMY-STHAYSLISA-N	No	-0.2	145.038	0
89867911	CABAZITAXEL			C45H57NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-DBEVPJAZSA-N	No	2.7	835.378	0
89809670	CDP 840 hydrochloride			C25H28ClNO2	COC1=C(C=C(C=C1)C(CC2=CC=NC=C2)C3=CC=CC=C3)OC4CCCC4.Cl	DQXFOLCDYKWSIT-GNAFDRTKSA-N	Yes	NA	409.181	0
89624207	mithramycin a			C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-ARMLCFENSA-N	No	0.6	1084.473	0
90303945	SCHEMBL15904597			C6H14N4O3	C(CC(C(=O)ONC(=O)N)N)CN	RYCKWGFYMWDWJT-SCSAIBSYSA-N	No	-2	190.107	0
90127874	ZY15557			C17H20F2N2O3S	C1C(COC(C1N)C2=C(C=CC(=C2)F)F)N3CC4=C(C3)CS(=O)(=O)C4	ROFOCLOPXHFEIE-XOKHGSTOSA-N	No	-0.8	370.116	0
90007905	NA			C33H35FN2O6	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)OO)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	DNDIIQPNVUZGCE-KAYWLYCHSA-N	No	5	574.248	0
90416990	SCHEMBL16046795			C22H42O2	CCCCCCCCCCCCCCCCCCC(=O)OC1CC1	LRVAXPKESVBHKY-UHFFFAOYSA-N	No	9.6	338.318	0
90117351	NA			C15H28NO5+	CCCC(=O)CC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C	XBAHPYAPJHSBSS-UHFFFAOYSA-O	No	0.7	302.197	1
90170031	GTPL8483			C17H10BrClO4	C1=CC(=CC(=C1)Cl)OC(=O)C2=CC3=C(C=CC(=C3)CBr)OC2=O	RNWNTBMGGUARMR-UHFFFAOYSA-N	No	4.7	391.945	0
90279951	SCHEMBL15873601			C20H22O10	C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O	LRFIKYDSTHZRKW-NUABRCLCSA-N	No	0.7	422.121	0
90100550	SCHEMBL15646347			C17H22O6	CC(C)CCCCC(C(=O)O)OC(=O)C1=CC=CC=C1C(=O)O	KQIUYNQYKZIGEC-UHFFFAOYSA-N	No	4.1	322.142	0
90135133	NA			C8H8O5	CCC1=CC(=O)C(=C(O1)C(=O)O)O	KOQGQOJDOBDAFH-UHFFFAOYSA-N	No	1.1	184.037	0
90035581	SCHEMBL15562880			C22H28FN3O8	CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)C(C(=O)C(=O)OCC1=CC=CC=C1)F)N	JFHIAYOHDJCOBN-WEIRKQPPSA-N	No	-1.4	481.186	0
90332294	CHEMBL3928334			C10H16N4O3	CC(C1=NC=CN1)NC(=O)C(CCC(=O)O)N	VDKVZHLKFOQAKN-MLWJPKLSSA-N	No	-3.7	240.122	0
90116945	PLX7904			C24H22F2N6O3S	CCN(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)C4=CN=C(N=C4)C5CC5)F	DKNZQPXIIHLUHU-UHFFFAOYSA-N	No	2.6	512.144	0
90476841	Moveltipril calcium			C38H58CaN4O10S2	CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)[O-].CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)[O-].[Ca+2]	CUZMQPZYCDIHQL-VCTVXEGHSA-L	Yes	NA	834.322	0
90488848	ACTH (1-39), human			C207H308N56O58S	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CNC=N1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)N	IDLFZVILOHSSID-UHFFFAOYSA-N	No	-19.7	4540.266	0
90489752	Vincristine sulfate			C46H58N4O14S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	AQTQHPDCURKLKT-IEGOSMDXSA-N	Yes	NA	922.367	0
90479623	UNII-F0783GVP2Z			C16H26N2O7	CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.C(=O)(O)O.C(=O)(O)O	YTYBKUMQBAPTAX-UHFFFAOYSA-N	Yes	NA	358.174	0
90470772	Magnesium aspartate			C4H5MgNO4	C(C(C(=O)[O-])N)C(=O)[O-].[Mg+2]	NFFJLMKHRCXLJO-DKWTVANSSA-L	Yes	NA	155.007	0
90488912	Quinine hydrochloride			C20H25ClN2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl	LBSFSRMTJJPTCW-CYAVNPPASA-N	Yes	NA	360.16	0
90479819	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-REVVDZANSA-N	No	-0.4	424.137	0
90489754	83905-01-5			C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-NKJZATBRSA-N	No	4	748.509	0
90473318	Magnesium oxalate			C2MgO4	C(=O)(C(=O)[O-])[O-].[Mg+2]	UHNWOJJPXCYKCG-UHFFFAOYSA-L	Yes	NA	111.965	0
90488873	Pristimerin			C30H40O4	CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O	JFACETXYABVHFD-YDUKQFKJSA-N	No	6.3	464.293	0
90475035	Quinine bisulfate heptahydrate			C20H40N2O13S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.O.O.O.O.O.OS(=O)(=O)O	MMZACAMEMISONC-AXFKBYOFSA-N	Yes	NA	548.225	0
90474189	Cloprostenol sodium			C22H28ClNaO6	C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O.[Na+]	IFEJLMHZNQJGQU-AMTBJRPQSA-M	Yes	NA	446.147	0
90479773	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-BIEWHDKVSA-N	No	2.7	507.262	0
90488798	[D-p-Cl-Phe6,Leu17]-VIP			C148H239ClN44O42	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CNC=N4)N	BUTRVBZATBJGPP-BERWWWERSA-N	No	-12.9	3340.764	0
90488897	NAADP			C21H23N6Na4O18P3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)([O-])[O-])O)O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]	NWKIGVGTZIAOCW-MCNGMCCKSA-J	Yes	NA	831.987	0
90470867	29706-85-2			C10H13N5NaO7P	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)[O-])N=[N+]=[N-].[Na+]	FVNHKXYKJMCQDY-HNPMAXIBSA-M	Yes	NA	369.045	0
90474429	Glycoursodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-WLNFLSFOSA-N	No	4.3	449.314	0
90478247	91847-18-6			C31H52N2O23	CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O	XBSNXOHQOTUENA-KAWDBZCNSA-N	No	-8.3	820.296	0
90479758	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-QRJUTTKYSA-N	No	3.4	804.466	0
90437953	CEFIXIME			C16H15N5O7S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	OKBVVJOGVLARMR-YLOKEHPVSA-N	No	-0.7	453.041	0
90488766	Novaban			C34H42Cl2N4O4	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.Cl.Cl	PZZMFUZHJPMOOV-NVNUZYRTSA-N	Yes	NA	640.258	0
90488724	NEUROTENSIN			C78H121N21O20	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5	PCJGZPGTCUMMOT-IMEZQUPBSA-N	No	-3.7	1671.91	0
90479816	Peptide YY (3-36)			C176H272N52O54	CC(C)CC(C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC=N3)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C6CCCN6C(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C7CCCN7C(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C8CCCN8C(=O)C(CCCCN)NC(=O)C(C)N	AIYOBVCUSVSXOL-NYGOYQSZSA-N	No	-15.7	3979.017	0
90488820	Epirubicin hydrochloride			C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-ZQXVGCHBSA-N	Yes	NA	579.151	0
90488794	Icatibant			C59H89N19O13S	C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	QURWXBZNHXJZBE-JNFYKTHFSA-N	No	-6.4	1303.661	0
90488785	(Lys8)-Vasopressin			C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BJFIDCADFRDPIO-KQZFXNKUSA-N	No	-3.9	1055.432	0
90479784	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-XDMBMMISSA-N	No	6	622.408	0
90488914	hygromycin b			C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-SZNRJEGWSA-N	No	-6.6	527.233	0
90265086	CABAZITAXEL			C45H57NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-OHKJUVSXSA-N	No	2.7	835.378	0
90488951	PHALLOIDIN			C35H48N8O11S	CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O	KPKZJLCSROULON-RCGKFKHASA-N	No	-1.7	788.316	0
90475526	Thromboxane B3			C20H32O6	CCC=CCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O	OYPPJMLKAYYWHH-JDZIRQPPSA-N	No	1.9	368.22	0
90479818	135306-85-3			C57H68N12O10	CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CC(=O)O)N	QQHOFZNACVKNHK-JRPYWGABSA-N	No	1.1	1080.518	0
90473727	Strontium formate			C2H2O4Sr	C(=O)[O-].C(=O)[O-].[Sr+2]	FXWRHZACHXRMCI-UHFFFAOYSA-L	Yes	NA	177.901	0
90470438	NIVALENOL			C15H20O7	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO	UKOTXHQERFPCBU-NLQGNSOMSA-N	No	-1.7	312.121	0
90475976	Norbuprenorphine			C25H35NO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O	YOYLLRBMGQRFTN-ZCXKYXFVSA-N	No	3.8	413.257	0
90478486	Indolicidin			C100H132N26O13	CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N6CCCC6C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NC(CC9=CNC1=CC=CC=C19)C(=O)N1CCCC1C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)N	USSYUMHVHQSYNA-PYODXXEMSA-N	No	5.8	1906.05	0
90469968	Indolicidin			C100H132N26O13	CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N6CCCC6C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NC(CC9=CNC1=CC=CC=C19)C(=O)N1CCCC1C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)N	USSYUMHVHQSYNA-YDSZHKBTSA-N	No	5.8	1906.05	0
90489009	SynaptoRedTM C2			C30H45Br2N3	CCN(CC)C1=CC=C(C=C1)C=CC=CC=CC2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]	AFVSZGYRRUMOFH-UHFFFAOYSA-L	Yes	NA	607.196	0
90488830	AR-C 66096 tetrasodium salt			C14H18F2N5Na4O12P3S	CCCSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)(C(F)(F)P(=O)([O-])[O-])[O-])O)O.[Na+].[Na+].[Na+].[Na+]	IETVOLFQZIGNAQ-HVYRMSERSA-J	Yes	NA	702.944	0
90469695	GADOVERSETAMIDE			C20H37GdN5O10	COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)O)CC(=O)O)CC(=O)O.[Gd]	OKVNYJNFJCLPRF-UHFFFAOYSA-N	Yes	NA	665.178	0
90475385	07/12/6742			C10H15N5O5	C1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)CO)O)O.O	HRSWLJQWHOLLDT-GGXDJUOCSA-N	Yes	NA	285.107	0
90475527	Ceramide trihexosides			C62H115NO18	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC)O	QAQFDJREECYASI-IFNKHSRTSA-N	No	11.5	1161.811	0
90479780	KT 5720			C32H31N3O5	CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O	ZHEHVZXPFVXKEY-ILOYRUCHSA-N	No	5.1	537.226	0
90470437	FUSARENON X			C17H22O8	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO	XGCUCFKWVIWWNW-GXKXROSLSA-N	No	-1.1	354.131	0
90471303	Destruxin B			C30H51N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C)C)C)C(C)C)C	GNBHVMBELHWUIF-HDRNILEYSA-N	No	2.8	593.379	0
90469727	3'-p-Hydroxy Paclitaxel			C47H51NO15	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=C(C=C5)O)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	XKSMHFPSILYEIA-YUKVPPSFSA-N	No	2.1	869.326	0
90469848	Ceftizoxime alapivoxil			C22H28N6O8S2	CC(C(=O)NC1=NC(=CS1)C(=NOC)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)OCOC(=O)C(C)(C)C)N	VOPANQNVVCPHQR-GZIGPHDFSA-N	No	1.1	568.141	0
90469735	GLAUCARUBIN			C25H36O10	CCC(C)(C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(C=C5C)O)O)C)OC1=O)O)O)C)O	LZKVXMYVBSNXER-AEORHFKVSA-N	No	-0.2	496.231	0
90472500	CHITOTRIOSE 3HCL			C18H35N3O13	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC(C(CO)O)C(C(C=O)N)O)CO)N)O)O)O	HBAVVSYNWHLVDB-QYIWZGLHSA-N	No	-7.9	501.217	0
90488780	omega-Agatoxin IVA			C217H360N68O60S10	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(CSSCC3C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC4=O)CCCNC(=N)N)CCCNC(=N)N)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N5CCCC5C(=O)N3)C(C)O)CC6=CNC7=CC=CC=C76)CCCCN)CCCNC(=N)N)CC8=CC=C(C=C8)O)CC(=O)O)CCCCN)C)C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N)C(=O)NC(CCCCN)C(=O)N9CCCC9C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)C(C)CC)CCSC)C(C)O)CC(=O)N	NVVFOMZVLALQKT-UHFFFAOYSA-N	No	-20.7	5200.448	0
90477491	802-31-3			C20H30O5	CCC=CCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	CBOMORHDRONZRN-OZIPOHJISA-N	No	2.3	350.209	0
90470333	RUBRATOXINB			C26H30O11	CCCCCCC(C1C(C2=C(CC(CC3=C1C(=O)OC3=O)C(C4CC=CC(=O)O4)O)C(=O)OC2=O)O)O	ZJTBTDVZNGBSNG-RAJJBAQQSA-N	No	2	518.179	0
90479303	UNII-NCO9MC39IO			C6H9NOS2	CS(=O)C=CCCN=C=S	QKGJFQMGPDVOQE-RXNUUUNCSA-N	No	1.5	175.013	0
90474101	Verbascoside			C29H36O15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O	FBSKJMQYURKNSU-ATNHWWIESA-N	No	-0.5	624.205	0
90489753	pimaricin			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-DBPNMPFSSA-N	No	-1.3	665.305	0
90479781	126643-37-6			C29H25N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC	QTYMDECKVKSGSM-SQZORMKFSA-N	No	3.5	495.179	0
90474446	64649-87-2			C17H23N3NaO9P	CCCC(=O)NC1=NC(=O)N(C=C1)C2C(C3C(O2)COP(=O)(O3)[O-])OC(=O)CCC.[Na+]	DPHMKEHYYCWDMC-QHGBZGEGSA-M	Yes	NA	467.107	0
90488771	353791-85-2			C60H74Cl4I2N4O4	CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-].[I-]	UADIUMALIYGKHV-HDKSIJFCSA-N	Yes	NA	1310.252	0
90489750	Vanadyl acetylacetonate			C10H18O4V+2	CC(=CC(=[OH+])C)O.CC(=CC(=[OH+])C)O.[V]	OMBHOHZFQAHZFE-FDGPNNRMSA-P	Yes	NA	253.064	2
90479744	Clocinnamox mesylate			C30H33ClN2O7S	CS(=O)(=O)O.C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)NC(=O)C=CC7=CC=C(C=C7)Cl	XAXNKAGAUFXFDO-XDZPJBHRSA-N	Yes	NA	600.17	0
90473857	6-O-beta-D-Galactopyranosyl-D-galactose			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-XIEPDHIPSA-N	No	-4.7	342.116	0
90472873	Cochliobolin A			C25H36O4	CC1CC(OC12CCC3(C2CC=C(C4C(C3)C(CC4=O)(C)O)C=O)C)C=C(C)C	MWYYLZRWWNBROW-WZGUZAEOSA-N	No	3.5	400.261	0
90477230	80188-99-4			C42H56O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C=C(C)C=CC=C(C)C=CC5=C(CCCC5(C)C)C	GTNCUWBKHZZECN-QTOHHQOVSA-N	No	6.4	688.398	0
90472388	erythromycin lactobionate			C49H89NO25	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O	NNRXCKZMQLFUPL-DVQFKIQISA-N	Yes	NA	1091.572	0
90477421	Vinleucinol			C51H69N5O9	CCC(C)C(C(=O)OCC)NC(=O)C1(C2C3(CCN4C3C(C1O)(C=CC4)CC)C5=CC(=C(C=C5N2C)OC)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)O	QSTPFUDHVVIGCL-GLBXDAGDSA-N	No	5.1	895.51	0
90479761	125580-28-1			C190H286N54O56	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CNC=N4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C7CCCN7C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C8CCCN8C(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C9CCCN9C(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC1=CC=C(C=C1)O)N	ZNBZLZXDILRJJT-CCPZSHQESA-N	No	-14	4222.126	0
90476194	Cilofungin			C49H71N7O17	CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CC(C(NC(=O)C3C(C(CN3C(=O)C(NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)C(C)O)O)C(C(C5=CC=C(C=C5)O)O)O)C(C)O)C)O)O)O	ZKZKCEAHVFVZDJ-HFNPJXHZSA-N	No	0.7	1029.491	0
90469915	MITOPODOZIDE			C24H30N2O8	CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO	CPTIBDHUFVHUJK-WWGKXEARSA-N	No	1.8	474.2	0
90488850	Romidepsin			C24H36N4O6S2	CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C	OHRURASPPZQGQM-HMLXJHLFSA-N	No	2.2	540.208	0
90479805	CTOP			C50H67N11O11S2	CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O	PZWWYAHWHHNCHO-KOFBULAQSA-N	No	0.5	1061.446	0
90475445	Magnesium aluminosilicate			Al2MgO8Si2	[O-][Si]1(O[Al]2O[Si]3(O2)O[Al](O1)O3)[O-].[Mg+2]	CRPOUZQWHJYTMS-UHFFFAOYSA-N	Yes	NA	261.861	0
90476806	hepoxilin A3			C20H32O4	CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O	SGTUOBURCVMACZ-PDSTVSMRSA-N	No	4.1	336.23	0
90118961	SCHEMBL15669886			C22H20F2N6O2	C1CC(CN(C1)C#N)N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=C(C=C(C=C4)F)F)C(=O)N)N	SQFDBQCBXUWICP-UHFFFAOYSA-N	No	3.5	438.162	0
90470264	BETA-AMANITIN			C39H53N9O15S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	IEQCUEXVAPAFMQ-PHDJIWHFSA-N	No	-3.8	919.338	0
90477830	96886-70-3			C49H64O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5)C)C	YRAVQIYIXJZCDI-FPSZFVJWSA-N	No	15.6	684.491	0
90474048	Cinchonidine hydrochloride			C19H23ClN2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.Cl	IMUHWLVEEVGMBC-XYBCGXLYSA-N	Yes	NA	330.15	0
90479763	93965-89-0			C157H252N44O43S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C	ZADZHIQNEPVWIV-BAGZDYLOSA-N	No	-10.3	3474.864	0
90488818	LY 354740			C8H11NO4	C1CC(C2C1C2C(=O)O)(C(=O)O)N	VTAARTQTOOYTES-YBJWOQNJSA-N	No	-3.2	185.069	0
90477428	Dinophysistoxin-1			C45H70O13	CC1CCC2(C(CCCO2)C)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	CLBIEZBAENPDFY-WXUIFJBTSA-N	No	3.8	818.482	0
90473767	59481-23-1			C82H108N18O20S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(CC6=CC=C(C=C6)O)N)C(=O)O)CO)C(C)O)CC7=CC=CC=C7)O	HTAVEOUQMYLKNB-RQJOHNKKSA-N	No	-1.9	1728.743	0
90479798	mithramycin a			C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-YZCDWGPJSA-N	No	0.6	1084.473	0
90479398	UNII-IB826O2414			C129H223N3O55	CC1CC2(C(OC(C1)(O2)CCCCCCCC(C(C3C(C(C(C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)O)O)O)C	AFGYWOQMAMWZKR-AXGWGWBPSA-N	No	-7	2695.478	0
90477855	97773-00-7			C137H212N40O30	CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)N8CCCC8C(=O)O)NC(=O)C(CO)NC(=O)C(CC9=CC=CC=C9)NC(=O)C(CO)N	OIPMQAUTERWDFC-IXBZEBJWSA-N	No	-6.8	2898.633	0
90476663	NA			C20H28O11	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4(C(C(=O)O3)O)O)O)(OC5)O)C)O.O.O	RRXCMOJNEHOTBC-MHDOEDTOSA-N	Yes	NA	444.163	0
90470831	Pectolinarin			C29H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O	DUXQKCCELUKXOE-CVACCJHASA-N	No	-0.5	622.19	0
90461900	SCHEMBL16101450			C25H30N8OS	CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)NC(CN(C)C)C5=CC=CC=C5)SC=C2	AYCPARAPKDAOEN-UHFFFAOYSA-N	No	3.1	490.226	0
90471735	Pressinoic acid			C33H42N8O10S2	C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)O)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N	ICSANXSPLDFBSA-OOPVGHQCSA-N	No	-4.4	774.247	0
90475112	calhex 231			C25H27ClN2O	CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC=C(C=C4)Cl	YTFUQWWKTIWYEY-NVQCTNQPSA-N	No	5.9	406.181	0
90474153	Handelin			C32H40O8	CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3	SZQWAXGDCUONOB-QKARTHDOSA-N	No	2.9	552.272	0
90488779	GGTI 297			C28H32F3N3O5S	CC(C)CC(C(=O)O)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC3=CC=CC=C32.C(=O)(C(F)(F)F)O	XRBTZYNAXPITTQ-YQVASJPASA-N	Yes	NA	579.201	0
90470321	Bruceine E			C20H28O9	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O	ZBXITHPYBBXZRG-SLOOGWPFSA-N	No	-2.8	412.173	0
90475895	75590-17-9			C21H34Cl2N4O3	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)CCl)N.Cl	NODUKTQIPFXATR-ITJMAPPJSA-N	Yes	NA	460.201	0
90474603	66954-40-3			C136H215N35O39S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC1=CNC=N1)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N	YJSWNLXQDXMHRT-BSNLFYLESA-N	No	-10.7	2995.567	0
90474463	Phomopsin A			C36H45ClN6O12	CCC(=C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN1C(=O)C2C(OC3=C(C(=CC(=C3)C(C(C(=O)NC(C(=O)N2)C(=C)C)NC)O)Cl)O)(C)CC)C	FAFRRYBYQKPKSY-BFFGXNOCSA-N	No	0.3	788.278	0
90479199	UNII-Q2R7R20NU0			C20H10Na2O7	[H+].[H+].C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)[O-])[O-])OC5=C3C=CC(=C5[O-])[O-].[Na+].[Na+]	HZGDJXSSMWWQMB-UHFFFAOYSA-L	Yes	NA	408.022	0
90471450	Calcium pidolate			C10H12CaN2O6	C1CC(=O)NC1C(=O)[O-].C1CC(=O)NC1C(=O)[O-].[Ca+2]	YQFZERWESBDNRJ-QHTZZOMLSA-L	Yes	NA	296.032	0
90475793	74503-72-3			C32H43N7O9	CC(=O)O.COC(=O)C1=CC(=CC(=C1)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)N)C(=O)OC	UQEITTBOYJWTRJ-ZNBHNGSHSA-N	Yes	NA	669.312	0
90470038	Arphamenine B			C32H50N8O12S	C1=CC(=CC=C1CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O)O.C1=CC(=CC=C1CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O)O.OS(=O)(=O)O	AUNSMFLBHPILAD-BGXAZEKTSA-N	Yes	NA	770.327	0
90472460	Steviolbioside			C32H50O13	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)O	OMHUCGDTACNQEX-QEBBIIKSSA-N	No	0.6	642.325	0
90738448	NA			C16H18I2N6	C1=CC(=CC(=C1)I)CN=C(N)NNC(=NCC2=CC(=CC=C2)I)N	INXCCTQPWWSKRH-UHFFFAOYSA-N	No	2.8	547.968	0
90781942	NA			C27H45BrO2	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2(CC=C4C3(CCC(C4)O)C)Br)C	AMYCOGQTRRFHIY-GRTQEXKOSA-N	No	6.8	480.26	0
90726579	NA			C44H69NO12	CC1CC(C=C(C(=O)CC(C(C(OC(=O)C2CCCCN2C(=O)C(=O)C3(C(CC(C(O3)C(C1)OC)OC)C)O)C(=CC4CCC(C(C4)OC)O)C)C)O)CC=C)C	SLUYGGAVUSVJOT-VNNMXKLDSA-N	No	3.4	803.482	0
90696889	NA			C53H83NO14	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(C=C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC	SXIBUDLORNYMST-LDVCDJCQSA-N	No	6.4	957.581	0
90693825	NA			C43H76N14O12S	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CS)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)CNC(=O)C	LPLOVFQBIIHSOS-MHGOZGKASA-N	No	-3.1	1012.549	0
90782666	NA			C5H2N2O5	C1(=C(N=NC1=O)C(=O)O)C(=O)O	FFFNXZJOCLSPHG-UHFFFAOYSA-N	No	0.3	169.996	0
90734751	NA			C43H68ClNO11	CCC1=CC(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	QQXZSKLNJZQNSA-ZKHADVEDSA-N	No	4.4	809.448	0
90885761	NA			C37H36O17	COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)O)O)OC(=O)C4C(C(C(C(O4)OC5=CC(=C6CC(C(OC6=C5)C7=CC(=C(C=C7)O)O)O)O)O)O)O)O	BCSJGBBUUSLSSC-YRKODFLUSA-N	No	2.4	752.195	0
90844713	NA			C19H29O5P	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CC(C34C)P(=O)(O)O	FUKFRQOBAUXFOK-SVKRVTKBSA-N	No	1.2	368.175	0
90859468	4-[(Didodecylamino)methyl]phenol			C31H57NO	CCCCCCCCCCCCN(CCCCCCCCCCCC)CC1=CC=C(C=C1)O	OEMAMJMKJWHNQD-UHFFFAOYSA-N	No	12.6	459.444	0
90832756	NA			C43H53NO14	CC1C(CC2(C(C3C(C(CC4C3(CO4)OC(=O)C)O)(C(=O)C(=O)C1C2(C)C)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C(C(C6=CC=CC=C6)NC(=O)OC(C)(C)C)O	ROQZUJKOMJECOM-LYRCSKRGSA-N	No	3.4	807.347	0
90744748	NA			C21H27NO7	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=C(C34C)[N+](=O)[O-])O	SRWYCDBOOSCYHU-HVWOJDSBSA-N	No	1.2	405.179	0
90934951	NA			C11H15NO4S2-2	CC(C)(C)C(C1=C(C=C(C=C1)S(=O)[O-])S(=O)[O-])N	CPPWYNJXMJGMPG-UHFFFAOYSA-L	No	-0.2	289.044	-2
90831603	NA			C18H15NO6	CC(=O)OC1=C(C=CC(=C1)C(C2=CNC3=C2C=C(C=C3)O)C(=O)O)O	DRQWMTKIBWJUSM-UHFFFAOYSA-N	No	2.2	341.09	0
90849748	NA			C10H8O4	C1=CC=C(C(=C1)C=C(C=O)C(=O)O)O	ZQCPRURNVNUPNY-UHFFFAOYSA-N	No	1.7	192.042	0
90984323	NA			C12H18O4	C(CCC(C=O)C=O)CCC(=O)CCC=O	QSRQVGUHAZXLER-UHFFFAOYSA-N	No	0.2	226.121	0
90926167	NA			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(C=C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	ZWYQUVBAZLHTHP-PVJSDRDLSA-N	No	6	1029.602	0
90785740	epsilon-maleimido-lysine			C10H15N3O4	C1=CC(=O)N(C1=O)C(CCCC(C(=O)O)N)N	GOGZVKPHOSZKMA-PKPIPKONSA-N	No	-3.3	241.106	0
90751803	NA			C19H28O2	CC1CC2(C(CCC2O)C3C1C4CCC(=O)C=C4CC3)C	QCNNHARIRLYUAB-TWPUHBKESA-N	No	2.9	288.209	0
90739824	NA			C16H22N5O19P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(OC(CC(=O)O)(CC(=O)O)C(=O)O)OP(=O)(O)OP(=O)(O)O)O)O	LSIVQAHOZXGUBO-ILCGYYMGSA-N	No	-6.7	681.012	0
90901816	NA			C24H31NO5	CCCN(CCC)C1CCC2=C(C1C(C3=CC(=C(C=C3)O)O)C(=O)O)C(=CC=C2)O	CONBIMKYPQZAAJ-UHFFFAOYSA-N	No	2.1	413.22	0
90864486	NA			C27H46O5	CCC1C2CC(CC(C2(C3CC(C4(C(C3C1O)CCC4C(C)CCC(=O)O)C)O)C)C)O	JQVYSCWSURILJI-HUDUGZIHSA-N	No	4.8	450.335	0
90707076	NA			C14H15F2O5P	CCOP(=O)(C1=C(C=C2C(=CC(=O)OC2=C1F)C)F)OCC	DYDBDDFFMWXKRM-UHFFFAOYSA-N	No	1.9	332.063	0
90959484	NA			C30H51N3O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(C(=O)CN)N(C=O)N)C)C	IQWBOCDVTFICHG-MFRCHKHESA-N	No	6.6	485.398	0
90858018	NA			C9H13NS	CC(CC1=CC=C(C=C1)S)N	FYVSICQHGKHYEL-SSDOTTSWSA-N	No	1.9	167.077	0
90987935	NA			C18H26N6O4	CC1(CCN(C1C(=O)N)C(=O)C(CC2=CN(C=N2)C(=O)C3CCC(=O)N3)N)C	VDFVDZDCSFEINK-SGMGOOAPSA-N	No	-1.4	390.202	0
90853249	NA			C14H8N2O3	C1C=CC(=O)C2=C1C3=C4N2C=NC=C4C(=CC3=O)O	CEEOGTZLSZMFAM-UHFFFAOYSA-N	No	1.9	252.053	0
90866666	NA			C15H12Cl2N2O5	CC1=C(C=CC(=C1)Cl)OC(C(=O)O)NC2=CC(=C(C=C2)Cl)[N+](=O)[O-]	AQZHLLROXXONNZ-UHFFFAOYSA-N	No	4.7	370.012	0
90750747	NA			C6H17N4O3S-	C(CCNCCONNS(=O)[O-])CN	YPSWWDQJMIMEDS-UHFFFAOYSA-M	No	-1.5	225.102	-1
90717739	galactosyl-d-lysine			C12H24N2O7	C(CCN)CC(C(=O)O)NC1C(C(C(C(O1)CO)O)O)O	XIDOOABOPBQTEN-ZEZQGYJVSA-N	No	-4.9	308.158	0
90962243	NA			C17H26O4	CCCCCCCCCC=CC1=C(C(=CC(=C1O)O)O)O	LEMOCKLYNMZOCJ-UHFFFAOYSA-N	No	5.7	294.183	0
90827636	SCHEMBL16376659			C21H18O	C1C(C(OC2=CC=CC=C21)C3=CC=CC=C3)C4=CC=CC=C4	ILZWEPMCHDPDBA-UHFFFAOYSA-N	No	5.2	286.136	0
90994128	NA			C31H41N5O6	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5C4O)C)O	PQDVEEWYVVRYKQ-MQFCCVOOSA-N	No	2.3	579.306	0
90914469	SCHEMBL17473101			C18H28O3	CCCCCCCCCC1=CC=C(C=C1)OC(=O)OCC	ZCIJXAVXPMZRJN-UHFFFAOYSA-N	No	7	292.204	0
90713768	ZINC47947167			C17H22N2O4	COC1=C(C=C2CN(CCC2=C1)C(=O)C3CCC(=O)NC3)OC	LFUDLSAXJYLRKL-GFCCVEGCSA-N	No	0.5	318.158	0
90899479	NA			C30H48O5	CCCCCCCCCC12C(CCC3=CC(=O)CCC31C)C4CCC(C4(CC2O)C)(C(=O)CO)O	UKTFAXVSENNPCV-LMFOFAEMSA-N	No	6.2	488.35	0
90746118	NA			C25H48NO3+	CCCCCC=CCC=CCCCCCCCCC(C(C[N+](C)(C)C)O)C(=O)O	KOTDCXOCGBMDNH-UHFFFAOYSA-O	No	7.1	410.363	1
90893978	NA			C42H75NO6	CCCCCCCCCCCCCCCCCC(=O)NC1CC(CC2C1(C3CC(C4(C(C3C(C2)O)CCC4C(C)CCC(=O)O)C)O)C)O	JRAFDPUZGDSCJJ-FVXDYWRBSA-N	No	11	689.559	0
90750184	NA			C16H24ClNO2	CN(C)CC1CCCCC1(C2=C(C=CC(=C2)OC)Cl)O	LZUMABJAMAUHBW-MLGOLLRUSA-N	No	3.3	297.15	0
90992799	NA			C36H56O9	CC(C(C(C(C(=O)C1(CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O)O)O)O)O	MEWFYOBDSKQGLD-SOHVZLKQSA-N	No	4.4	632.392	0
90745238	NA			C10H16O7	CC1CC(=O)OC2C(C(C(OC2O1)CO)O)O	PICVLHWJIQCVTN-DQZLRBILSA-N	No	-1.3	248.09	0
90959506	NA			C9H19NO6	CCCNOC1C(C(C(C(O1)CO)O)O)O	CFCLYABBVBUGGA-LOFWALOHSA-N	No	-1	237.121	0
90694328	NA			C42H58O9	CC12CCC3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)CC(C34C)C56C(CCC7=CC(=O)CCC75C)C8CCC(C8(CC6O)C)(C(=O)CO)O	LMDZXOCIENKBJG-ZADUQCKCSA-N	No	3.9	706.408	0
90769968	NA			C15H18O10	C1C(C=CC(=O)C1OC2C(C(C(C(O2)C(=O)O)O)O)O)C=CC(=O)O	HAUKIOPKXXACAD-GJJQJMAISA-N	No	-1.2	358.09	0
90976358	ZINC3934128			C44H34N4O4	C1CC2=C(C3=CC=C(N3)C(=C4C=CC(=C(C5=CC=C(N5)C(=C1N2)C6=CC(=CC=C6)O)C7=CC(=CC=C7)O)N4)C8=CC(=CC=C8)O)C9=CC(=CC=C9)O	WALXSOLEZAQBBL-UHFFFAOYSA-N	No	9.1	682.258	0
90701205	1-Fluoro-3-(2-methylphenyl)uracil			C11H9FN2O2	CC1=CC=CC=C1N2C(=O)C=CN(C2=O)F	HKBFTCFCGDNRGH-UHFFFAOYSA-N	No	1.7	220.065	0
90713601	NA			C18H20NO2+	C[N+]1(C2CC3=CC=CC=C3C4=C2C(=CC=C4)CC1OC)O	HELSRDAJPKMHQY-UHFFFAOYSA-N	No	3	282.149	1
90974837	NA			C10H15N3O2	C1=CC(=CN=C1)C(CCCN=CNO)O	QJWYRFBSIZZCGX-UHFFFAOYSA-N	No	-0.3	209.116	0
90805524	NA			C16H13O6+	COC1=C([O+]=C2C=C(C=C(C2=C1)O)O)C3=CC(=C(C=C3)O)O	QLWSWRWMXXKOBO-UHFFFAOYSA-O	No	NA	301.071	1
90986992	NA			C39H52O4	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C5=C6C7CCC8(C(C7CCC6=CC(=C5)O)CCC8O)C	IYBCLZLENPARSL-SYMFHOQESA-N	No	7.5	584.387	0
90851525	NA			C9H11NO4	C1=CC=C(C=C1)C(=O)NCC(O)(O)O	KSXCONIPJCKUSX-UHFFFAOYSA-N	No	-1	197.069	0
90953046	NA			C16H24N6O4	CNC1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2NC4CCCC4	ARVGZMRDUMAGBG-HGOJYGERSA-N	No	0.3	364.186	0
90685628	NA			C14H25NO14S	CC(=O)NC(C=O)C(C(C(CO)O)OS(=O)(=O)OC(C=O)C(C(C(CO)O)O)O)O	HKDGUDDDLWOFGL-CCPPYFBGSA-N	No	-6.3	463.1	0
90896026	NA			C7H13NO2S	CCCN1CSCC1C(=O)O	OGDODKXJGAJYRC-LURJTMIESA-N	No	-1	175.067	0
90914433	NA			C38H62N4O3S	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)C(=O)N(C(=O)CCCCC5C6C(CS5)NC(=O)N6)N)C)C	FFUHJZMQZBQZRW-LSXYHTNZSA-N	No	8.4	654.454	0
90740404	NA			C19H24O3	CC12CCC3C(C1CCC2=O)C(=O)C=C4C3(CCCC4=O)C	OAOOSQMVGGCQGG-RWAJRPSYSA-N	No	2.4	300.173	0
90982839	NA			C23H30O5S	CCC(O)S(=O)(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4(C#C)O)C	YARAGBWFAOZPEW-RPZNRFFMSA-N	No	3.9	418.181	0
90891399	NA			C21H21N3OS	C1C(CC1C2=CSC(=N2)N=NCC3=CC=CC=C3O)CC4=CC=CC=C4	OBJCEYUMXWFXGU-UHFFFAOYSA-N	No	5.4	363.141	0
90756739	NA			C6H12NO5P	CC(=CP(=O)(O)O)CC(C(=O)O)N	AOYILDRGXNJKOP-UHFFFAOYSA-N	No	-4	209.045	0
90895056	NA			C7H8N2O3	CCN1C(=O)C=C(C1=O)C(=O)N	GTUQWAQGTUFXHL-UHFFFAOYSA-N	No	-0.5	168.053	0
90864177	7-Fluoro-4-oxo-4H-1-benzopyran-2-carboxamide			C10H6FNO3	C1=CC2=C(C=C1F)OC(=CC2=O)C(=O)N	BTCLCGJVKGZRAB-UHFFFAOYSA-N	No	1.1	207.033	0
90658057	20-hydroxyecdysonic acid			C27H41O9-	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C(=O)[O-])O)O)O)O	CBVIQTRBPLDFEH-CPDIQSOBSA-M	No	0.3	509.275	-1
90965150	NA			C37H58O6	CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2C1(C3C(CC2)C4CCC(C4(CC3O)C)(C(=O)CO)O)C	NVQHZSOWKFFBAM-OMEQNVGRSA-N	No	8.3	598.423	0
90810384	NA			C9H6N3O2+	C1=CC=C2C(=C1)C3=[N+](C=N2)NOC3=O	XHRHWMCEBYBWAN-UHFFFAOYSA-O	No	2.2	188.046	1
90958436	NA			C44H73N5O4S	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)C(=O)N(C(=O)CCCCCN)NC(=O)CCCCC5C6C(CS5)NC(=O)N6)C)C	RFUWDNLZWMZMMJ-YIIWWOPKSA-N	No	8.7	767.538	0
90914048	NA			C25H20N6O2	CC1=CC=CC(=N1)C2=C(N=C(N2)CC3=CC=CC(=C3)C(=O)N)C4=CC5=C(C=C4)NC(=O)C=N5	BYYIOMRNEOPMHA-UHFFFAOYSA-N	No	2.4	436.165	0
90707453	NA			C23H20O10	COC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	XINBALBMKNXMAC-UHFFFAOYSA-N	No	1.6	456.106	0
90821395	NA			C6H6Cl2NO3P	C1=CC(=C(C=C1Cl)OP(=O)(N)O)Cl	ATEGMBOUBVKZNH-UHFFFAOYSA-N	No	1.3	240.946	0
90924731	NA			C7H11N5O5	C1=NC(=NC(=O)N1C2C(C(C(O2)NO)O)O)N	WYVIPWOTICKOAH-SKNVOMKLSA-N	No	-2.3	245.076	0
90985341	NA			C21H32N2O8	CC(C)(C)C(=O)OCC(C1CCC(O1)N2C=CC(=O)NC2=O)OCOC(=O)C(C)(C)C	TXBIFCFRAVCQDM-XWDNMSNZSA-N	No	2.4	440.216	0
90852678	NA			C9H16N4O4	CC(C(=O)NCCCNC(=O)C(C)N=O)N=O	AGEUDWZMBDQNDP-UHFFFAOYSA-N	No	-0.9	244.117	0
90762726	NA			C27H43NO4	CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CC(CC4)(N5CCOC(C5)(C)C)O)C)C	NWXQCSUQVZDWEM-WKUAQTQBSA-N	No	3.4	445.319	0
90805410	NA			C10H18O6	C(CCOOCCCCC(=O)O)CC(=O)O	WZZXAARUCQTXAZ-UHFFFAOYSA-N	No	0.5	234.11	0
90706822	NA			C17H16N4O3	CC1=CC(=CC=C1)N=NC(C(=O)C)N=NC2=CC=CC=C2C(=O)O	BHXLVPTUIYIDSE-UHFFFAOYSA-N	No	3.8	324.122	0
90917325	NA			C37H61N5O7S	CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C4(CCCCC4)C)NC(=O)NC5(CCCCC5)C6CCCS6(O)O	FXYTZXCVCWGUQQ-UHFFFAOYSA-N	No	5.3	719.429	0
90994391	NA			C13H23N3O	CCOC(C1=CC=CC=C1)NCCNCCN	PVEPRGMXYHAUPM-UHFFFAOYSA-N	No	0.3	237.184	0
90786064	NA			C23H32O5	CCCCCCCCCC1=C(C(=C(C=C1)O)C=C(C)C(=O)O)C=C(C)C(=O)O	FNKWTQFDQDLPDW-UHFFFAOYSA-N	No	6.8	388.225	0
90775747	NA			C14H19N3O5	CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)OC(=O)CN)N	YBDYSJHILCSSPM-KWQFWETISA-N	No	-2.8	309.132	0
90897018	NA			C15H26NO5+	CCCC(C[N+](C)(C)C)(C1(C(=O)CCCC1=O)C(=O)O)O	MJAXDEAFVVALEK-UHFFFAOYSA-O	No	1.2	300.181	1
90953894	NA			C19H24O7	CC#CC#CC#CC=CCCC(CO)OC1C(C(C(C(O1)CO)O)O)O	ADJWTXWHZNJJMU-URBAORLTSA-N	No	0.2	364.152	0
90770781	NA			C7H10O8	C(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O	HICOVNWTAHVSQH-OJGRKFFBSA-N	No	-1.8	222.038	0
90773242	NA			C10H13N3S	C1=CC=C(C=C1)C(C(CN)N)N=C=S	GVISEMGNFLXMGJ-UHFFFAOYSA-N	No	1.5	207.083	0
90748184	NA			C60H113N3O10S	CCCCCCCCCCCCCCCC(C(=O)C(C=O)(C(=O)CCCCCCCCCCCCCCC)N(C(=O)CCCCCCCCCCCCCCC)C(=O)C(CO)NC(=O)C(CSCC(CO)O)N)O	HISVPIUDQHQYTD-DDMMSINQSA-N	No	17.7	1067.815	0
90961926	NA			C8H14N2O4S	C(CC(=O)O)C(C(=O)NC(CS)C=O)N	PHVMPVBLJAOZJZ-RITPCOANSA-N	No	-3.9	234.067	0
90820052	NA			C30H48O4	CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C(=O)O)C)C	LUJTWDWEYNWTBP-STYNOUFESA-N	No	6.3	472.355	0
90837890	NA			C17H15ClO6	CC1=C(C=CC(=C1)Cl)OC(C(C(=O)O)OC2=CC=CC=C2)C(=O)O	WQZRVPPNYVYFBV-UHFFFAOYSA-N	No	4.1	350.056	0
90906460	SCHEMBL16241213			C19H28O3	CC12CCC(=O)C(=O)C1CCC3C2CCC4(C3CCC4O)C	KAKNTKKZIIXYAX-FEKQNZKQSA-N	No	2.9	304.204	0
90762440	NA			C44H77NO10P+	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC1C(O1)C=C2C(C=CC2=O)CC=CCCCCC	QLDAKUMQNLOERP-NJYHNNHUSA-O	No	10.4	810.529	1
90976446	NA			C28H48O12	CCCCCCCCCCCCCCCC(C(C(=O)C1C(=O)C(C(=O)O1)OC2C(C(C(C(O2)CO)O)O)O)O)O	SHKQNRUNXSJRAU-AKPSIDJRSA-N	No	4.2	576.315	0
342859	Conformer A			C17H16N2O	CC1(C(=O)N=C(C2=CC=CC=C2N1)C3=CC=CC=C3)C	XFGLBBQXQQOWGO-UHFFFAOYSA-N	No	3.6	264.126	0
6185	strophanthidin	C19988		C23H32O6	CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O	ODJLBQGVINUMMR-HZXDTFASSA-N	No	0.6	404.22	0
443130	Mersalyl acid	C11336		C13H18HgNO6	COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O	GCUOGPZRDRUOAP-UHFFFAOYSA-N	Yes	NA	486.084	0
6913230	Adenosine 5'-phosphorothioate			C10H14N5O6PS	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=S)(O)O)O)O	UBCPYVAQZGCDJO-KQYNXXCUSA-N	No	-1.8	363.04	0
64951	Koch acid			C10H9NO9S3	C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)O	UBDHSURDYAETAL-UHFFFAOYSA-N	No	-1.3	382.944	0
178727	7785-21-9			H4MgNO4P	[NH4+].[O-]P(=O)([O-])[O-].[Mg+2]	MXZRMHIULZDAKC-UHFFFAOYSA-L	Yes	NA	136.973	0
10220511	UNII-AW3EJL1462			H16MgNO10P	[NH4+].O.O.O.O.O.O.[O-]P(=O)([O-])[O-].[Mg+2]	CKMXBZGNNVIXHC-UHFFFAOYSA-L	Yes	NA	245.036	0
6335612	Struvite			H18MgNO10P	N.O.O.O.O.O.O.OP(=O)(O)O.[Mg]	QMXULYNJFFJVLV-UHFFFAOYSA-N	Yes	NA	247.052	0
708857	PYRANTEL	"C07409;D08451"		C11H14N2S	CN1CCCN=C1C=CC2=CC=CS2	YSAUAVHXTIETRK-AATRIKPKSA-N	No	1.6	206.088	0
5478817	Ferrous fumarate			C4H4FeO4	C(=CC(=O)O)C(=O)O.[Fe]	OOPLWEDSEDELIX-TYYBGVCCSA-N	Yes	NA	171.946	0
66545795	SODA LIME			CaHNaO2	[OH-].O=[Ca].[Na+]	HUAUNKAZQWMVFY-UHFFFAOYSA-M	Yes	NA	95.95	0
13810	FENTANYL CITRATE	D01399		C28H36N2O8	CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	IVLVTNPOHDFFCJ-UHFFFAOYSA-N	Yes	NA	528.247	0
108040	Sepimostat mesilate			C22H23N5O5S	CS(=O)(=O)O.C1CN=C(N1)NC2=CC=C(C=C2)C(=O)OC3=CC4=C(C=C3)C=C(C=C4)C(=N)N	NAMGRNXMZHEICS-UHFFFAOYSA-N	Yes	NA	469.142	0
5284513	Acitretin	D02754		C21H26O3	CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC	IHUNBGSDBOWDMA-AQFIFDHZSA-N	No	6.1	326.188	0
3663	hypericin	C07606	HMDB0034271	C30H16O8	CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C6C7=C(C1=C25)C(=CC(=O)C7=C(C8=C(C=C(C4=C86)O)O)O)C)O)O)O	YDOIFHVUBCIUHF-UHFFFAOYSA-N	No	5.7	504.085	0
3844	KT 5720			C32H31N3O5	CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O	ZHEHVZXPFVXKEY-UHFFFAOYSA-N	No	5.1	537.226	0
114821	Sulfamethoxazole hydroxylamine		"HMDB0013852;HMDB0060985"	C10H11N3O4S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO	MJAMPGKHIZXVFJ-UHFFFAOYSA-N	No	1.1	269.047	0
4060	MEPHENYTOIN	D00375	HMDB0014673	C12H14N2O2	CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2	GMHKMTDVRCWUDX-UHFFFAOYSA-N	No	1.5	218.106	0
24494	08/05/7776			C21H26N2OS2	CN1CCCCC1CCN2C3=CC=CC=C3S(=O)C4=C2C=C(C=C4)SC	XLDFFVBQCMLXIE-UHFFFAOYSA-N	No	4.6	386.149	0
31765	Sulforidazine		HMDB0042015	C21H26N2O2S2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C	FLGCRGJDQJIJAW-UHFFFAOYSA-N	No	4.6	402.144	0
71406	Tocophersolan	D06174	HMDB0034354	C35H58O6	CC1=C2C(=C(C(=C1C)OC(=O)CCC(=O)OCCO)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	AOBORMOPSGHCAX-UHFFFAOYSA-N	No	9.9	574.423	0
1549007	terbinafine cation			C21H26N+	CC(C)(C)C#CC=CC[NH+](C)CC1=CC=CC2=CC=CC=C21	DOMXUEMWDBAQBQ-WEVVVXLNSA-O	No	5.6	292.207	1
7343	Ethyl methacrylate			C6H10O2	CCOC(=O)C(=C)C	SUPCQIBBMFXVTL-UHFFFAOYSA-N	No	1.9	114.068	0
13360	2-HYDROXYETHYL METHACRYLATE	C14530		C6H10O3	CC(=C)C(=O)OCCO	WOBHKFSMXKNTIM-UHFFFAOYSA-N	No	0.5	130.063	0
16133807	Endothelin 1			C109H159N25O32S5	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N	ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N	No	-3.7	2491.022	0
65832	Devapamil	C13763		C26H36N2O3	CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC	VMVKIDPOEOLUFS-UHFFFAOYSA-N	No	3.8	424.273	0
439316	dopaquinone	C00822	HMDB0001229	C9H9NO4	C1=CC(=O)C(=O)C=C1CC(C(=O)O)N	AHMIDUVKSGCHAU-LURJTMIESA-N	No	-3.4	195.053	0
6437078	Involucrin			C27H38O8	CC1=CCCC2(C(O2)C(C(C(C1)OC(=O)C)C(C)C)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)C	FSBLXTAIINGBJY-YBEGLDIGSA-N	No	4.7	490.257	0
168928	beta-Boswellic acid		HMDB0002388	C30H48O3	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	NBGQZFQREPIKMG-PONOSELZSA-N	No	8.3	456.36	0
5351154	MITOGUAZONE	D07258		C5H12N8	CC(=NN=C(N)N)C=NN=C(N)N	MXWHMTNPTTVWDM-NXOFHUPFSA-N	No	-2.2	184.118	0
5745214	Semapimod			C34H52N18O2	CC(=NN=C(N)N)C1=CC(=CC(=C1)NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)C(=NN=C(N)N)C)C(=NN=C(N)N)C)C(=NN=C(N)N)C	PWDYHMBTPGXCSN-VCBMUGGBSA-N	No	-0.2	744.452	0
135489238	AS100			C23H25Cl2N7O4	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OCC(=O)NC4=CC(=C(C=C4)Cl)Cl	OESRCCUPNGDTIR-UHFFFAOYSA-N	No	3.9	533.135	0
7271	2,4,5-TRICHLOROPHENOL	C07101		C6H3Cl3O	C1=C(C(=CC(=C1Cl)Cl)Cl)O	LHJGJYXLEPZJPM-UHFFFAOYSA-N	No	3.7	195.925	0
16162108	Little gastrin I			C97H124N20O31S	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCCN7C(=O)CNC(=O)C8CCC(=O)N8	GKDWRERMBNGKCZ-RNXBIMIWSA-N	No	-1.2	2097.85	0
132707	Thrombin receptor peptide sfllrnp			C39H63N11O10	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)N	FHZSIZRTNHGLSX-FLMSMKGQSA-N	No	-3.8	845.476	0
16131180	SFLLRNPNDKYEPF			C81H118N20O23	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCC(=O)O)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CO)N	OXHYRVSBKWIFES-WWSDOYNLSA-N	No	-7.4	1738.868	0
5289580	C CLUSTER			Fe4H4NiS4-4	[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe].[Fe].[Ni]	MMIQKDBQTMTBKA-UHFFFAOYSA-J	Yes	NA	413.595	-4
1923	8-HYDROXYQUINOLINE	"D05321;C19434"		C9H7NO	C1=CC2=C(C(=C1)O)N=CC=C2	MCJGNVYPOGVAJF-UHFFFAOYSA-N	No	2	145.053	0
3651377	MK-886			C27H34ClNO2S	CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)O)CC3=CC=C(C=C3)Cl	QAOAOVKBIIKRNL-UHFFFAOYSA-N	No	7.6	471.2	0
384189	NSC673531			C8H13ClN4O3	C1CC(N(C1)C(=O)N(CCCl)N=O)C(=O)N	ZOBZYPPNZPDEHJ-UHFFFAOYSA-N	No	-1	248.068	0
472611	Uracil analogue			C12H16N2O4	C1C(C2(CC2C1N3C=CC(=O)NC3=O)CO)CO	MMCRJFWQEXDQHQ-PDBLZVRPSA-N	No	-1.2	252.111	0
75394	1-(2-Chloroethyl)-1-nitrosourea			C3H6ClN3O2	C(CCl)N(C(=O)N)N=O	NVKGVBZZSJFQLM-UHFFFAOYSA-N	No	0.6	151.015	0
2430	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-UHFFFAOYSA-N	No	2	280.167	0
3080790	Halothane nitrous oxide			C2HBrClF3N2O	C(C(F)(F)F)(Cl)Br.[N-]=[N+]=O	CYYHGESEUSOULR-UHFFFAOYSA-N	Yes	NA	239.891	0
56841756	AC protocol			C34H44Cl2N3O13P	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.C1CNP(=O)(OC1)N(CCCl)CCCl	MPPTYPZHFZZRQJ-RUELKSSGSA-N	Yes	NA	803.199	0
90472028	Humic acid			C9H9NO6	C1C2C=CC1C(C2C(=O)O)(C(=O)O)[N+](=O)[O-]	QJZYHAIUNVAGQP-UHFFFAOYSA-N	No	0	227.043	0
17513	ACADESINE	"C04663;D02742"	HMDB0062179	C9H14N4O5	C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N	RTRQQBHATOEIAF-UUOKFMHZSA-N	No	-2.2	258.096	0
24197375	EHNA hydrochloride			C14H24ClN5O	CCCCCCC(C(C)O)N1C=NC2=C1N=CN=C2N.Cl	VVDXNJRUNJMYOZ-VZXYPILPSA-N	Yes	NA	313.167	0
4739	Vidarbine			C11H16N4O4	C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O	FPVKHBSQESCIEP-UHFFFAOYSA-N	No	-2.1	268.117	0
439693	pentostatin	"C02267;D00155"	HMDB0014692	C11H16N4O4	C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O	FPVKHBSQESCIEP-JQCXWYLXSA-N	No	-2.1	268.117	0
14178745	19641-92-0	C17935		C12H16N2O6S	C1=C(C=C(C(=C1O)O)SCC(C(=O)O)N)CC(C(=O)O)N	SXISMOAILJWTID-BQBZGAKWSA-N	No	-5.2	316.073	0
5195	Deprenyl		HMDB0015171	C13H17N	CC(CC1=CC=CC=C1)N(C)CC#C	MEZLKOACVSPNER-UHFFFAOYSA-N	No	2.8	187.136	0
5494	TMB-8			C22H37NO5	CCN(CC)CCCCCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC	IBQMHBGFMLHHLE-UHFFFAOYSA-N	No	5	395.267	0
2723949	THIOACETAMIDE	C19302		C2H5NS	CC(=S)N	YUKQRDCYNOVPGJ-UHFFFAOYSA-N	No	-0.3	75.014	0
19604	Todralazine hydrochloride	D01951		C11H13ClN4O2	CCOC(=O)NNC1=NN=CC2=CC=CC=C21.Cl	OMCOKCNIYWULQH-UHFFFAOYSA-N	Yes	NA	268.073	0
162127	1-O-Hexadecyl-sn-glycero-3-phosphocholine			C24H53NO6P+	CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O	VLBPIWYTPAXCFJ-XMMPIXPASA-O	No	6	482.361	1
3082460	Invertose			C12H24O12	C(C(C(C(C(C=O)O)O)O)O)O.C(C(C(C(C(=O)CO)O)O)O)O	PJVXUVWGSCCGHT-ZPYZYFCMSA-N	Yes	NA	360.127	0
34536	Ioxitalamic acid	D07418		C12H11I3N2O5	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I	OLAOYPRJVHUHCF-UHFFFAOYSA-N	No	1.2	643.78	0
3081766	Atx-70			C62H88N6O12	CCCCCCCCCCOC(C)C1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)NC(CC(=O)O)C(=O)O)CCC(=O)NC(CC(=O)O)C(=O)O)C)C)C(C)OCCCCCCCCCC)C	ASRBMCGLCGUUKP-DRAAIVICSA-N	No	9.9	1108.646	0
1329	8-Cyclopentyl-1,3-dipropylxanthine	C13709		C16H24N4O2	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3	FFBDFADSZUINTG-UHFFFAOYSA-N	No	4	304.19	0
3206	9-(2-hydroxy-3-nonyl)adenine			C14H23N5O	CCCCCCC(C(C)O)N1C=NC2=C1N=CN=C2N	IOSAAWHGJUZBOG-UHFFFAOYSA-N	No	2.6	277.19	0
11957547	EHNA hydrochloride			C14H24ClN5O	CCCCCCC(C(C)O)N1C=NC2=C1N=CN=C2N.Cl	VVDXNJRUNJMYOZ-DHXVBOOMSA-N	Yes	NA	313.167	0
2124	aluminum fluoride			AlF3	F[Al](F)F	KLZUFWVZNOTSEM-UHFFFAOYSA-K	No	NA	83.977	0
5462340	Ro 42-5892		HMDB0014357	C33H50N4O6S	CC(C)(C)S(=O)(=O)CC(CC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3CCCCC3)C(C(C4CC4)O)O	UXIGZRQVLGFTOU-PUNKFERVSA-N	No	4	630.345	0
123748	3-(hexadecanoyloxy)-2-{[10-(pyren-1-yl)decanoyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate			C50H76NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1	ZZLOWUUVDRBGKM-UHFFFAOYSA-N	No	14.7	849.531	0
7773	Lauroyl peroxide	C19438		C24H46O4	CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC	YIVJZNGAASQVEM-UHFFFAOYSA-N	No	10.5	398.34	0
126085	ChPH			C49H64O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5)C)C	YRAVQIYIXJZCDI-UCVGMQCJSA-N	No	15.6	684.491	0
9844827	ZANOTERONE	D06357		C23H32N2O3S	CC12CCC3C(C1CCC2(C#C)O)CCC4C3(CC5=CN(N=C5C4)S(=O)(=O)C)C	MHDDZDPNIDVLNK-ZGIWMXSJSA-N	No	3.9	416.213	0
5490906	Antiarrhythmic peptide			C19H30N6O8	CC(C(=O)NCC(=O)O)NC(=O)CNC(=O)C1CC(CN1C(=O)C2CCCN2C(=O)CN)O	YQAXFVHNHSPUPO-RNJOBUHISA-N	No	-5.8	470.213	0
16132211	112160-83-5			C94H171N31O28	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CO)N	PBZROVYZANOHJC-IGEHTQFKSA-N	No	-11.8	2183.294	0
191056	1-(((Diethoxyphosphinyl)thio)methyl)octahydro-5-methyl-2H-quinolizinium			C15H31NO3PS+	CCOP(=O)(OCC)SCC1CCC[N+]2(C1CCCC2)C	RGBZGILPMBHKDG-UHFFFAOYSA-N	No	2.4	336.176	1
57111642	arginine ornithine			C11H24N6O3	C(CC(C(=O)OC(=O)C(CCCN=C(N)N)N)N)CN	QBMYYTXUDRARHD-SFYZADRCSA-N	No	-2.9	288.191	0
114140	IN 205			C18H25Br2N3	CC1=C2C(=C3C=CC=CC3=N2)C=CN1CCC[N+](C)(C)C.Br.[Br-]	HYWSJWFBIDJNRS-UHFFFAOYSA-M	Yes	NA	443.039	0
3081887	9-Dihydrotaxol			C47H53NO14	CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O)OC(=O)C	RIYRAFARMCGSSW-UWNPAEFKSA-N	No	2.2	855.347	0
123935	l-Alanyl-l-glutamine			C8H15N3O4	CC(C(=O)NC(CCC(=O)N)C(=O)O)N	HJCMDXDYPOUFDY-WHFBIAKZSA-N	No	-4.4	217.106	0
21909160	diamine tetraacetic acid			C8H22N2O8	CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N.N	VYTBPJNGNGMRFH-UHFFFAOYSA-N	Yes	NA	274.138	0
53432675	TETRAACETIC ACID			C8H16O8	CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O	BDDLHHRCDSJVKV-UHFFFAOYSA-N	Yes	NA	240.085	0
3383	2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid			C20H12O5	C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O	YKGGGCXBWXHKIZ-UHFFFAOYSA-N	No	2.4	332.068	0
32756	beta-Heparin			C14H21NO15S-2	CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)[O-])O)O)O	AVJBPWGFOQAPRH-FWMKGIEWSA-L	No	-4.3	475.063	-2
44630049	CALCIUM ALGINATE			C18H24CaO19	C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)[O-])O)O)O)O)O)C(=O)[O-])O)O.[Ca+2]	OKHHGHGGPDJQHR-YMOPUZKJSA-L	Yes	NA	584.054	0
6550	3,3-Bis(chloromethyl)oxetane			C5H8Cl2O	C1C(CO1)(CCl)CCl	CXURGFRDGROIKG-UHFFFAOYSA-N	No	1.1	153.995	0
37393	Halofantrine	"C07634;D08033"	HMDB0015349	C26H30Cl2F3NO	CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O	FOHHNHSLJDZUGQ-UHFFFAOYSA-N	No	8.6	499.166	0
24502	POTASSIUM DICHROMATE	C15227		Cr2K2O7	[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[K+].[K+]	KMUONIBRACKNSN-UHFFFAOYSA-N	Yes	NA	293.773	0
24503	Dichromate			Cr2O7-2	[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-]	SOCTUWSJJQCPFX-UHFFFAOYSA-N	No	NA	215.845	-2
5372798	LEWISITE			C2H2AsCl3	C(=C[As](Cl)Cl)Cl	GIKLTQKNOXNBNY-OWOJBTEDSA-N	No	NA	205.844	0
44201346	UNII-78I8295690			C254H416N72O75S10	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)N3)CCCNC(=N)N)CC(=O)N)CC(=O)N)CC(C)C)CCSC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C7CCCN7C(=O)C(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)CO)CCC(=O)O)NC2=O)NC(=O)C(CO)NC(=O)CNC(=O)C8CCCN8C(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C9CCCN9C(=O)CNC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)N)C(C)CC)C(C)CC)CC(C)C)C(C)CC)CCCNC(=N)N)CCSC)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)O)C(=O)N2CCCC2C(=O)NCC(=O)N1)CC(=O)O)C(C)O)CC(=O)O)CCCCN)CC(C)C)CCCCN)CCCCN	MDCUNMLZLNGCQA-HWOAGHQOSA-N	No	-25.6	5996.823	0
130600	109434-22-2			C6H11NO	CC(C)(C[N+]#[C-])OC	LJJFNFYPZOHRHM-UHFFFAOYSA-N	No	0.4	113.084	0
16129975	mutated K-ras			C96H162N24O31	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)N	VZJIROUVGHZBSI-UHFFFAOYSA-N	No	-10.1	2148.187	0
5311263	1-Oleoyl Lysophosphatidic Acid			C21H41O7P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O	WRGQSWVCFNIUNZ-GDCKJWNLSA-N	No	5.2	436.259	0
4697	4b-Hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one			C27H33NO4	CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O	ACNHBCIZLNNLRS-UHFFFAOYSA-N	No	3.5	435.241	0
6420042	(+)-MK-801 hydrogen maleate	D03878		C20H19NO4	CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24.C(=CC(=O)O)C(=O)O	QLTXKCWMEZIHBJ-PJGJYSAQSA-N	Yes	NA	337.131	0
1207	70449-94-4			C16H15N	CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24	LBOJYSIDWZQNJS-UHFFFAOYSA-N	No	2.8	221.12	0
14814	VANADIUM PENTOXIDE			O5V2	O=[V](=O)O[V](=O)=O	GNTDGMZSJNCJKK-UHFFFAOYSA-N	No	NA	181.862	0
90966471	NA			C20H26O2	CC(C)CC(C(C1=CC=CC=C1)OCCC2=CC=CC=C2)O	RVHPINITKVGJGE-UHFFFAOYSA-N	No	4.6	298.193	0
90898975	SCHEMBL17938778			C21H22O12	C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O)O	FDWDKTKDGDLDTP-AEIPJNLOSA-N	No	-1.2	466.111	0
90950326	NA			C24H22O10	COC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC	PPJKZXPHAMEYGH-UHFFFAOYSA-N	No	1.9	470.121	0
90926424	NA			C40H69N3O6S	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4(C3(CC=CC4)C)ON(CCCCN=C(CC5C(C(C(C(O5)CO)O)O)S)N)C=O)C	LQPFDEOJAIQFQA-KAVDGQICSA-N	No	7.5	719.491	0
90893568	NA			C18H22O4	CC12CCC3C(C1CC(C2=O)O)CCC4=CC(=C(C=C34)O)O	DLDGEZFXYHVZBX-OGAKXOEFSA-N	No	2.2	302.152	0
90926423	NA			C16H16ClN3OS	CN(C1=CC(=CC=C1)OC)C(=NC2=C(C=CC(=C2)C=S)Cl)N	NHUZUNMHAXRGDK-UHFFFAOYSA-N	No	3.2	333.07	0
90720159	NA			C20H24O9	CC1=C(C(=C2CCC(OC2=C1C)(C)C(=O)OC3C(OC(=O)C3=O)C(CO)O)C)O	FUZJXNCLVDXZOD-MVVOKTISSA-N	No	1.5	408.142	0
90771705	NA			C27H38O10	CC1C(C(C(C(O1)OC(=O)C23CC(C4C(C2CCC3C(=O)CO)CCC5=CC(=O)CCC45C)O)O)O)O	OOSIHNULJSUANN-NPHHHCQBSA-N	No	-0.2	522.246	0
90992291	NA			C22H15FN2O2	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2NC(=O)C3=CC4=C(N3)C=CC(=C4)F	XOAXKJUBFKNLML-UHFFFAOYSA-N	No	5.2	358.112	0
90764799	NA			C25H23N5O2	CCN1C2=C(C=CC=N2)N(C(=O)C3=CC(=CN=C31)CCC4=CC=[N+](C5=CC=CC=C45)[O-])C	KOMXOVYQJCKQEG-UHFFFAOYSA-N	No	3.1	425.185	0
90790797	NA			C10H20O3	CCCC(C(CCC)OC(=O)C)O	QSSYGKHCGOLUDN-UHFFFAOYSA-N	No	2.1	188.141	0
90790023	4-Methyl-1H-pyrrole-3-carboxamide			C6H8N2O	CC1=CNC=C1C(=O)N	WVVVLOJZCPRPQC-UHFFFAOYSA-N	No	0.8	124.064	0
90933640	NA			C21H18O13S	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)OS(=O)(=O)O	GFHHFNZYJNKWPT-DAZJWRSOSA-N	No	0.3	510.047	0
90812077	NA			C28H27FIN3O6	CC(C1=CC=CC=C1)C(C(=O)NC2=C(C=C(C=C2)I)F)N3C(=C(NC3=O)C4=CC=C(C=C4)OCC(CO)O)O	BHCNYLYPOJYXCE-UHFFFAOYSA-N	No	3.5	647.093	0
90749207	NA			C23H28O9	CCOC(=O)OCC1C(C(C(C(O1)OC2=CC=CC=C2CC3=CC=C(C=C3)OC)O)O)O	QLXKHBNJTPICNF-VEIQOZLZSA-N	No	2.4	448.173	0
90830911	NA			C19H13NO3	C1=CC=C(C=C1)C2=COC(=C2C3=CC4=CC=CC=C4N3)C(=O)O	AGTRQIBYLWVNQE-UHFFFAOYSA-N	No	4.3	303.09	0
90733029	6-lauroxyhexyl lysinate			C24H50N2O3	CCCCCCCCCCCCOCCCCCCOC(=O)C(CCCCN)N	XZAPYPNLOASEEF-QHCPKHFHSA-N	No	6.2	414.382	0
90890236	NA			C6H11NO7	C(C(C(C(=O)C(C(=O)O)O)O)(N)O)O	VSJFGVHMNARNLD-FLAGSPETSA-N	No	-6.1	209.054	0
90792485	NA			C25H40O4	CC12CCC3C4C1CCC2C(COC(C4)C5C3(CCC(C5)O)C)CCC(=O)OC	WLIREJFSDOZSKQ-TYZRHCSPSA-N	No	5	404.293	0
90887358	NA			C9H19NO5	CC(C)C(C(=O)OCCCC(O)(O)O)N	CMWGDSHAEXZPSY-ZETCQYMHSA-N	No	-0.7	221.126	0
90940438	NA			C25H23N	C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C(=C2CC4=CC=CC=C4)CN	FBHSEBDMNPJTAG-UHFFFAOYSA-N	No	5.9	337.183	0
90999065	NA			C38H52O4	CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34C)C5=CC(=O)CC6C5(C7CCC8(C(C7CC6)CCC8=O)C)C	KSIYALVMRDTDAC-ZFWUPTKASA-N	No	6.2	572.387	0
90804170	NA			C9H12N2O2	CN(C)C(=O)OCC1=CN=CC=C1	QEVBBUCZWUIKFP-UHFFFAOYSA-N	No	0.6	180.09	0
90973129	NA			C15H13N3O	C1=CC=C(C=C1)C2=CN3C=CC=C(C3=N2)CC(=O)N	YDCKQKAUVJTIHE-UHFFFAOYSA-N	No	2.2	251.106	0
90953466	NA			C5H4O5	C(=O)C(C=O)C(=O)C(=O)O	VTWAKSXJBUDGKG-UHFFFAOYSA-N	No	-1	144.006	0
90749292	NA			C9H19N3O	CCC(C)C(C(=O)N1CCCN1)N	PZNSLCMMMORGNC-YUMQZZPRSA-N	No	0.4	185.153	0
90994944	NA			C16H16N2O2	CNC(=O)N(C)C1=CC=CC=C1C(=O)C2=CC=CC=C2	BCTHZXMPHDMIDM-UHFFFAOYSA-N	No	2.5	268.121	0
90782279	NA			C47H78N2O8	CCC=CCC=CCC=CCCCCCCCC(C(=O)C(C(=O)CCCCCCCC=CCC=CCC=CCC)(C(C(=O)CCCN)(NCCCC(=O)O)O)O)O	CKIFBUZJKXOPEZ-UHFFFAOYSA-N	No	6.6	798.576	0
90980598	NA			C15H27N3O6S	CC(C)CCOC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N	KOMCQWLUCQZDGF-UHFFFAOYSA-N	No	-2.5	377.162	0
90875987	NA			C10H6N2O3	C1OC2=CC3=CC(=O)N=NC=C3C=C2O1	RNBLBTCQUONCBQ-UHFFFAOYSA-N	No	0.7	202.038	0
90685282	NA			C14H19NO6	CCC(C(=O)O)OC(=O)C(CC1=CC(=C(C=C1)O)OC)N	ZXJXRWADZNLJDZ-FTNKSUMCSA-N	No	-0.9	297.121	0
90768671	NA			C20H33IO3	CCCCCCCCCCCCCC=C(C(=O)C=CCC(=O)O)I	CJQOVULLPGDTEP-UHFFFAOYSA-N	No	7.7	448.147	0
90950253	NA			C29H36O5	CC1CC2=C(C=CC(=C2)O)C3C1C4CCC(C4(CC3)C)CCOC5=C(C=C(C=C5)C(=O)O)OC	GHSSNLSPDNAMKC-CSJHEPJASA-N	No	7.1	464.256	0
90789775	NA			C10H16O	CC(=C1CCC(C1=O)(C)C)C	WAGZRISSFJWRNK-UHFFFAOYSA-N	No	2.7	152.12	0
90880512	AKOS027282628			C18H11NO3	C1C2=C(C3=C(C=C2)C=CC(=C3)[N+](=O)[O-])C(=O)C4=CC=CC=C41	WHVDUIBZBFYHIF-UHFFFAOYSA-N	No	4.4	289.074	0
90767053	NA			C30H48O	CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCCC(=C=O)C)C)C)C	RNXMGXWEUAPBPO-UHFFFAOYSA-N	No	11.5	424.371	0
90835159	NA			C4H11NOP+	CCP(CC)[NH+]=O	UXWMTTCQMCARRJ-UHFFFAOYSA-O	No	0.4	120.058	1
90813777	NA			C4H11NO3S	C(CO)NCCS(=O)O	VAAKUOUQKSGFHJ-UHFFFAOYSA-N	No	-1.7	153.046	0
90998068	NA			C21H25N3	CCC(=NC)C(=NC)C(=NC)C(C1=CC=CC=C1)C2=CC=CC=C2	HHCWZHBTENQZJX-UHFFFAOYSA-N	No	3.8	319.205	0
90911643	NA			C11H14N2O5	CC1C(C(C(O1)N2C=C(C(=O)NC2=O)C=C)O)O	HIGPUFZYJWPHPX-VAGKFTRXSA-N	No	-1	254.09	0
90807401	NA			C18H20O4	CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)C(=O)O)CO)C	MZGHTFAZHQVOCR-UHFFFAOYSA-N	No	3	300.136	0
90920596	NA			C18H16Cl2O6	CC1=C(C=CC(=C1)Cl)OC(C(C(=O)O)OC2=C(C=C(C=C2)Cl)C)C(=O)O	LHAADUSEMJGAOB-UHFFFAOYSA-N	No	4.8	398.032	0
90784229	NA			C31H53N3O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)C(=O)NNC(=O)CCN)C)C	MUFBMUYDZWIMCE-IDCSLWLNSA-N	No	7.1	499.414	0
90820241	NA			C33H55NO4	CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)OC(=O)CC3(CCCCC3)CN)O	JLTUKQZQLPHGSV-UHFFFAOYSA-N	No	7.9	529.413	0
90836244	NA			C20H36FN3O2S	C1=C(N=NN1CCCCCCCCCCCSCCCCC(=O)O)CCF	BVFCYYQAMGHQNE-UHFFFAOYSA-N	No	5.3	401.251	0
90791036	NA			C25H28F3N3O4S	COCCOC1=CC2=C(C=C1)N=C(S2)C3(CCOCC3)NC(=O)CC(CC4=CC(=C(C=C4F)F)F)N	CHOHYHSFVOBJFY-UHFFFAOYSA-N	No	3.4	523.175	0
90857042	NA			C20H23NO3	CC1=C(C(=CC=C1)C(C2=CC=CC=C2)(C(=O)O)O)N3CCCCC3	YDRXSLNHYKFXPM-UHFFFAOYSA-N	No	3.6	325.168	0
90869221	1065559-56-9			C18H14O8	C1=CC(=C(C=C1C=C(C2=C(C=CC(=C2O)O)C=CC(=O)O)C(=O)O)O)O	OAHRXWZJURTMHG-UHFFFAOYSA-N	No	2	358.069	0
90776737	NA			C28H36N4O2S	C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=C6C7CCC(C7)C6=C5O)O	XNAWUDONOGZGEH-UHFFFAOYSA-N	No	6.3	492.256	0
90754782	NA			C20H25FN2O2	CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)OCCF	CQDBYIQBYLEHDU-UHFFFAOYSA-N	No	4.5	344.19	0
90827833	NA			C13H19N3O9S	C(CC(=O)NC(CS)C(=O)N(CC(=O)C(=O)O)CC(=O)O)C(C(=O)O)N	IXSNPBWOZVTEAR-UHFFFAOYSA-N	No	-4.8	393.084	0
90920294	UNII-3OS49679N5 component MSFLMFCJMMEJHO-SSDOTTSWSA-N			C8H5Cl3O3	C1=C(C(=CC(=C1Cl)Cl)Cl)C(C(=O)O)O	MSFLMFCJMMEJHO-SSDOTTSWSA-N	No	2.7	253.93	0
90761224	NA			C29H42O10	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(C3C(=O)CC(CC(=O)OC3=O)(C)O)O)O)O	JGCYIYXQZGCZKL-GZWQQVKKSA-N	No	2	550.278	0
90959918	NA			C9H14O2	CC1CCC(C1=O)C(C)C=O	DOSYVYCRCXYOTR-UHFFFAOYSA-N	No	1	154.099	0
90720045	SCHEMBL19283991			C18H30O4	CCCCCC1C(O1)CCC(=O)CCCCCC=CC(=O)O	PSSQXFYUVUASTM-UHFFFAOYSA-N	No	4	310.214	0
90968219	NA			C18H29NO7	CCNC(C)CC1=C(C(=C(C=C1)O)OC)C(=O)C(C(C(C(C)O)O)O)O	IWSJSQANOGMOSR-HXMXRNQOSA-N	No	-0.3	371.194	0
90992776	NA			C44H79NO6	CCCCCCCCCCCCCCCCCCCC(=O)NC1CC(CC2C1(C3CC(C4(C(C3C(C2)O)CCC4C(C)CCC(=O)O)C)O)C)O	CPPLEYZKHFFQDB-CEOVIFSLSA-N	No	12.1	717.591	0
90946519	NA			C30H52N2O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)N(CCN)C(=O)O)C)C	JPEHDGUEJNOPHW-ACTAGFHISA-N	No	5.6	472.403	0
90686888	NA			C5H13NS3	C(CNCCS)C(S)S	AKQILWHMPMUOQM-UHFFFAOYSA-N	No	1.2	183.021	0
90828307	NA			C46H72N14O10	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)O)N	CDJDMSJOEUCWFX-QJCLFNHPSA-N	No	-3	980.556	0
90728588	bisindolylfuroic acid			C21H14N2O3	C1=CC=C2C(=C1)C=C(N2)C3=COC(=C3C4=CC5=CC=CC=C5N4)C(=O)O	KNIDGONQPGVLCV-UHFFFAOYSA-N	No	4.4	342.1	0
90925978	NA			C41H75NO6P+	CCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)OP(=O)(O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	DWDPSCLEUREBFX-UHFFFAOYSA-O	No	12.7	708.533	1
90761869	NA			C27H45OP	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=C4)P=O)C)C	PBAVDNZRKSTCPE-NEVVAIIPSA-N	No	8.9	416.321	0
90954770	NA			C25H40ClNO3	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)(N5CCOCC5)Cl)C)C	IUQZGILWKQUFDO-ZAJPRXBVSA-N	No	4.7	437.27	0
90845091	NA			C9H13NO13P2	C(COC(=O)CC(CC(=O)O)(C(=O)O)OP(=O)(O)OP(=O)(O)O)C#N	VOQQXQCHBLXNSF-UHFFFAOYSA-N	No	-4.2	404.986	0
90695199	NA			C40H49BrN6O9S	CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C5(CC5C=C)C(=O)O)C(=O)NC(=O)C(C(C)(C)C)NC(=O)OC6CCCC6	YGBHPONTWPHKJF-VBTVNPGLSA-N	No	4.5	868.247	0
90960231	NA			C15H24N2O16P2	CC1C(C(C(C(O1)OC2C(OC(C2O)N3C=CC(=O)NC3=O)COP(=O)(O)OP(=O)(O)O)O)O)O	AFLGRLWQGDTTMQ-KIARSPAKSA-N	No	-6.1	550.06	0
90965613	NA			C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C	CAHGCLMLTWQZNJ-IZXNNBSZSA-N	No	8.9	426.386	0
90693830	ethylbenzothiazoline-6-sulfonate			C9H9NO3S2	CCOS(=O)(=O)C1=CC2=C(C=C1)N=CS2	UMASJNSWKBBNQJ-UHFFFAOYSA-N	No	2	243.002	0
90844881	NA			C21H18ClN3O2	CC1=C(C=C2C(=C1)CCN2C(=O)C3=CC(=C(N=C3)C4=C(N=CC=C4)C)O)Cl	MCEPTLGZOMOJKE-UHFFFAOYSA-N	No	3.5	379.109	0
90706424	NA			C32H30N2O4	CC(C)(C=C)N1C=C(C2=CC=CC=C21)C3C(=O)C(=O)C(C(=O)C3=O)C4=CN(C5=CC=CC=C54)C(C)(C)C=C	SVLFXFQOWAXMQR-UHFFFAOYSA-N	No	5.2	506.221	0
90845816	NA			C13H16N4O7	CC(C)C(C(=O)OC(=O)N)NN(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O	FGXRWZNKMVQCHU-JTQLQIEISA-N	No	-0.8	340.102	0
90999288	NA			C12H25NO4S	CCCC(CCC)C(=O)OS(=O)(=O)CCN(C)C	ZOWQGHSIZABOTI-UHFFFAOYSA-N	No	2.6	279.15	0
90909087	NA			C6H9NO2	CC1(C2C(O2)C(=O)N1)C	MYNYKTKOUVUUOX-UHFFFAOYSA-N	No	-0.3	127.063	0
90934037	NA			C16H24ClN5	CC(C)CN1C2=CC(=C(C=C2N=C1N3CCN(CC3)C)Cl)N	LCVSVQAMPLVYAP-UHFFFAOYSA-N	No	2.9	321.172	0
90746522	NA			C26H20O4	C1=CC=C(C=C1)OC2=CC=CC(=C2)COC(=O)C3=CC(=CC=C3)OC4=CC=CC=C4	ICCOZRHLSQPIDM-UHFFFAOYSA-N	No	6.3	396.136	0
90786584	NA			C28H27ClFN3O5	CC1=CC=CC=C1N(C2=C(C=C(C=C2)CC(=O)N3CC(CC3COC4=CC=C(C=C4)C(=O)O)F)Cl)C(=O)N	BDCILTARUBCIEZ-SFTDATJTSA-N	No	4.5	539.162	0
90696718	NA			C26H43NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C(C)CC)C(=O)O	PDJHDVCMHSOQTA-ZCYQVOJMSA-N	No	7.4	417.324	0
90829136	17-(s)-hydroxy-4,7,10,13,15,19-docosahexaenoic acid			C22H32O3	CCC=CCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)O	SWTYBBUBEPPYCX-NRFANRHFSA-N	No	5.1	344.235	0
90944870	NA			C14H20Cl2N2O2	CCC(C1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)O	XJLQXEWCWPISQV-UHFFFAOYSA-N	No	3.3	318.09	0
90833884	NA			C9H12O3	CC1CC(=C(C)C(=O)O)C(=O)C1	GOUBRZHEVZWEKM-UHFFFAOYSA-N	No	1	168.079	0
90934568	NA			C6H13NS	CC1CN(C(S1)C)C	JCKPYIQRCXBFRI-UHFFFAOYSA-N	No	1.6	131.077	0
90899314	NA			C24H28ClNO4	C1CN(CC=C1C2=CC=C(C=C2)Cl)CCOC3=CC=C(C=C3)CCOCCC(=O)O	YFJPHZFQZPLHNG-UHFFFAOYSA-N	No	1.8	429.171	0
90983950	NA			C23H33N3O11	CCOC(C1=CC=CC=C1)C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	ZGYNBHCOWFUXLF-UHFFFAOYSA-N	No	-6.7	527.212	0
90732778	NA			C23H28N4O2	C=CCC1=C(C(=CC=C1)CN=N)OC(=O)CN2CCN(CC2)CC3=CC=CC=C3	PXYYAPSQOALNOV-UHFFFAOYSA-N	No	4.7	392.221	0
90834502	NA			C25H25N3O3	COC(=O)C1(C(CCN1C(=O)C2CCCN2)C3C4=CC=CC=C4C5=CC=CC=C35)C#N	AYGMYXGCTHTJKU-JQJXBVGUSA-N	No	3.1	415.19	0
90864630	NA			C9H6N4OS2	C1=CC=C(C=C1)C2=NC(=NS2)NC(=O)N=S	NRHGUSADCJTUOX-UHFFFAOYSA-N	No	3.5	249.998	0
90996279	NA			C32H43N5O6	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5C4O)C)O	LCHJUACLUKCKTG-DSPHQWCFSA-N	No	2.6	593.321	0
90781385	NA			C11H14ClNO2	CC(=O)OC1=CC=C(C=C1)C(C)(CN)Cl	MYHSQIWYVNZDBP-UHFFFAOYSA-N	No	1.3	227.071	0
90959917	NA			C16H18O9	COC1=C(C=C2C(=C1)C=CC(=O)O2)C3(C(C(C(C(O3)CO)O)O)O)O	RVVONGWTYFSZDO-YMILTQATSA-N	No	-1.3	354.095	0
90804065	NA			C8H7Cl2N3O	C1=CC(=C(C2=C1NC(NC2=O)N)Cl)Cl	DQHJAMMCLCUESY-UHFFFAOYSA-N	No	1.5	230.997	0
90832547	3beta,11-Dihydroxypregna-5,16-diene-20-one			C21H30O3	CC(=O)C1=CCC2C1(CC(C3C2CC=C4C3(CCC(C4)O)C)O)C	PLRYPADWBRRJIN-YGMLWNEXSA-N	No	2.6	330.219	0
90803162	NA			C45H72N8O9S	CCCCCCCCCCCCCC(=O)N(C(CC1=CN=CN1C)C(=O)OC)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CS)N	WVIXPBXFKHHYLM-VZXXEBNESA-N	No	6.4	900.514	0
90795876	NA			C4H5NO3	C(C(C#N)O)C(=O)O	JUBQWIQZJYAKGO-UHFFFAOYSA-N	No	-1.1	115.027	0
90709167	NA			C24H25NO5	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CO)(CO)NCC(=O)O)OC3=CC=CC=C3	VXONNRCJZOJMJI-UHFFFAOYSA-N	No	0.3	407.173	0
90810649	NA			C13H13N3O2	CC1=C(C=CC=N1)N(C2=C(N=CC=C2)C)C(=O)O	WROZPAFACLANSC-UHFFFAOYSA-N	No	1.6	243.101	0
90757257	NA			C7H14OS	CC(=S)C(C(C)(C)C)O	VWTJLVFCOWTVOO-UHFFFAOYSA-N	No	1.7	146.077	0
90926731	SCHEMBL17074714			C30H43ClN5O8+	COCCOCCOCCOCCOC(=O)OC[N+]1=CC=C(C=C1)N(CCCCCCOC2=CC=C(C=C2)Cl)C(=NC#N)N	MQLVVCSBSLBBQO-UHFFFAOYSA-N	No	3.6	636.28	1
90722634	bisindolylhydroxyfuroic acid			C21H14N2O4	C1=CC=C2C(=C1)C=C(N2)C3=C(OC(=C3O)C(=O)O)C4=CC5=CC=CC=C5N4	JCPCPOBLLHZMRB-UHFFFAOYSA-N	No	4.7	358.095	0
90841076	NA			C36H70O3	CCCCCCCCC=CCCCCCCCC(O)OC(CCCCCCCC=CCCCCCCCC)O	DGCANMHHXIOURA-UHFFFAOYSA-N	No	14.8	550.532	0
90828046	NA			C9H20N2O5	C(CCNC(C(CO)O)O)CC(C(=O)O)N	MGWIHFLXYFRGCX-KKMMWDRVSA-N	No	-4.5	236.137	0
90716176	NA			C6H11O8P	C(C(=O)COP(=O)(O)OCC(=O)CO)O	NGVRGBKBEBOBMM-UHFFFAOYSA-N	No	-2.8	242.019	0
90976169	NA			C13H15N3O3	CC(=O)N(CCC1=CNC2=C1C=C(C=C2)OC)N=O	FIKGYPJFWKSWOR-UHFFFAOYSA-N	No	0.7	261.111	0
90727289	NA			C25H42O5	CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4C(=O)O)O)C)O)O)C	YCPQWGZWNZFSOO-JUMRYCHGSA-N	No	5.1	422.303	0
90705651	NA			C12H20NO4S+	CC[N+](CCCS(=O)(=O)O)(C1=CC=CC=C1)OC	SCQCQKVHMBNGLM-UHFFFAOYSA-O	No	1.5	274.111	1
90999182	NA			C39H57N11O11	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)N	NKGYRLHWDWMLFK-WPMUBMLPSA-N	No	-3.2	855.424	0
90818185	NA			C25H21N5O3	C1=CC=C2C(=C1)C=C(C(=N2)COC3=CC=C(C=C3)OCC4=CC=CC=C4CC5=NNN=N5)O	SNFVCJCFFPCMLY-UHFFFAOYSA-N	No	4.3	439.164	0
90743142	NA			C12H14N2O9	C1=CC(=C(C=C1[N+](=O)[O-])N)OC2C(C(C(C(O2)C(=O)O)O)O)O	KKTWYPDHVJCBJV-SDQGTYQYSA-N	No	-0.8	330.07	0
90913704	NA			C21H24ClNO	C1CC2CC(CC1N2CCl)OC(C3=CC=CC=C3)C4=CC=CC=C4	JVCKYWWSAYTREQ-UHFFFAOYSA-N	No	5.2	341.155	0
90963113	NA			C42H58O7	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CC(C34C)C56C(CCC7=CC(=O)CCC75C)C8CCC(C8(CC6O)C)(C(=O)C)O)C)O	QFPJWNDHKLRHEC-QEIAMQLGSA-N	No	4.1	674.418	0
90770979	NA			C24H32IN3O7	C1C2CC3CC1CC(C2)(C3)NC(=O)CCCC(=O)OCC4C(CC(O4)N5C=C(C(=O)NC5=O)I)O	GNOQEVFVHPCYOU-IWMOZXELSA-N	No	1.3	601.128	0
90882102	NA			C16H20O4	CCCCC(=COC(=O)C1=CC=CC=C1C(=O)O)CC	IXJYVLAKEQCFCP-UHFFFAOYSA-N	No	4.4	276.136	0
90830710	NA			C38H50F2N2O4	CCCCCCCCCC(=O)OC1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCC(C4=CC=CC=C4)O	REIFQUAIWIIXBL-UHFFFAOYSA-N	No	8.7	636.374	0
90763746	NA			C9H24N5O3S-	C(CCNCCONNS(=O)[O-])CNCCCN	DXBDGJAOKZHTHM-UHFFFAOYSA-M	No	-1.6	282.16	-1
90786554	NA			C20H29N5O8	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)COC5(CC(C(O5)CO)O)O)O)O	AGQMACAMBDYFHC-IBAZTRTCSA-N	No	-0.4	467.202	0
90910919	NA			C20H38O2	CCCCCCCCCCCCCCCCC(=O)OC1CC1	YURODLTYEUFSIC-UHFFFAOYSA-N	No	8.5	310.287	0
90717247	NA			C13H14O9	C1OC2=C(O1)C=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	LQHCPUWEYPHYDK-NJMOVEGISA-N	No	-0.2	314.064	0
90819284	NA			C11H18O2	CCC=CCC=CCCCC(=O)O	GMXPWUDCZWPMBL-UHFFFAOYSA-N	No	2.8	182.131	0
90904567	NA			C26H22O10	C1=CC(=C2C(=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)C6C(C(C(C(O6)CO)O)O)O	XZTHAIYEHUDGMA-ZXGKGEBGSA-N	No	1	494.121	0
90760152	10-hydroxydecadienoic acid			C10H16O3	C(CCC=CC=CC(=O)O)CCO	DUZKBOAGHDHVNP-UHFFFAOYSA-N	No	1.7	184.11	0
90897434	NA			C21H34O2	CC(C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C)O	IBMZAHKIAAJREF-OYSRNKDJSA-N	No	4.4	318.256	0
90712168	NA			C17H21NO3	CC(C=CC(=O)O)C=C(C)C(=O)C1=CC=C(C=C1)N(C)C	NSLBQSZQBMEQNY-UHFFFAOYSA-N	No	3.1	287.152	0
90914052	NA			C13H8ClN3O2	C1=CC=C(C=C1)N=C2C(C(=O)C3=C(C2=O)NC=N3)Cl	ZGPILTNGATZQNT-UHFFFAOYSA-N	No	2.3	273.031	0
90714644	NA			C26H36N8O4S	C1CC(N(C1)C(=O)C(CCCN=C(N)N)N)(C(=O)NCC2=CC=C(C=C2)C(=N)N)S(=O)(=O)CC3=CC=CC=C3	PNTAMCZSPDGKQM-HFZDXXHNSA-N	No	-0.9	556.258	0
90765696	NA			C9H10N2O3S	C1CNCC2=C1C(=C(S2)NC=O)C(=O)O	VVHDPRWPICRSCJ-UHFFFAOYSA-N	No	-1.6	226.041	0
90727273	NA			C34H24O22	C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4(C2=O)C5C(C(C(O4)CO)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O5)O)O)O)O)O)O)O)O)O	OGHBGXZKBCSCMT-KSWZRYFASA-N	No	0.5	784.076	0
90945022	NA			C10H6O3	C1=CC=C(C=C1)OC(=O)C#CC=O	UDECIBUQLSCQIK-UHFFFAOYSA-N	No	2	174.032	0
90721491	NA			C9H11NO2	C1=CNC=C(C1=O)CCCC=O	BGWUYAMACQAHNJ-UHFFFAOYSA-N	No	0.2	165.079	0
90920380	NA			C8H5F3N2O3	C1=CC=C(C=C1)N(C(=O)C([N+](=O)[O-])(F)F)F	HVHSBFUTMXLGQO-UHFFFAOYSA-N	No	2.4	234.025	0
90993926	NA			C26H32O4	C1CC2C3CCC4CC(CCC4C3CCC2(C1)C=O)(C=O)C5=CC=CC=C5C(=O)O	NQTFDMFGIQTYCT-TYUROOMUSA-N	No	5.1	408.23	0
90756508	NA			C16H14N2O2	COC1=CC(=CC(=C1)C2=CN=C3C=CN=CC3=C2)OC	QJMHLBFGSNIAKG-UHFFFAOYSA-N	No	2.7	266.106	0
90762300	NA			C10H8Cl2N2O2	CN1C=C(N(C1=O)C2=CC(=CC(=C2)Cl)Cl)O	IINOHVJDUYGKOO-UHFFFAOYSA-N	No	2.2	257.996	0
90813697	NA			C4H7O4P	CC(CP(=O)=O)C(=O)O	GIPNLKTVTVZSSU-UHFFFAOYSA-N	No	-1.3	150.008	0
90986788	NA			C19H29N5O9	CCC1(C(NC(C(C1C2=NC=C(N2C)[N+](=O)[O-])(CCCCO[N+](=O)[O-])C(=O)O)C)C)C(=O)O	OTYUOQWDGYOARL-UHFFFAOYSA-N	No	-0.9	471.197	0
90750001	NA			C14H24NO5+	C[N+](C)(C)CC(C1(C(=O)CCCCCC1=O)C(=O)O)O	LQHQXHCNXLFLOU-UHFFFAOYSA-O	No	1	286.165	1
90970337	NA			C5H6N4O4	C1=C(NC(=N1)[N+](=O)[O-])COC(=O)N	MDMMADXBXYNNGR-UHFFFAOYSA-N	No	-0.6	186.039	0
90919098	NA			C20H31NO4	C(CCC=CCC=CCC=CCC=CCCCC(=O)O)CC[N+](=O)[O-]	VXZUNTDKRVYXHT-UHFFFAOYSA-N	No	5.2	349.225	0
90901535	NA			C26H26O4	CC=C(C1=CC=CC=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)OCCCC(=O)O	IECGHUSUBNJELQ-UHFFFAOYSA-N	No	6	402.183	0
90846686	NA			C24H29ClN4O6S	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=NC3CCCCC3)C[N+](=O)[O-]	HKOBAMIIYUWEGX-UHFFFAOYSA-N	No	4.5	536.15	0
90723819	NA			C9H9O7P	CC(=O)OC1=CC=CC=C1C(=O)OP(=O)(O)O	GLSXPVBJUIRDFO-UHFFFAOYSA-N	No	-0.2	260.009	0
90996002	NA			C42H30BN4O2	[B](OC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4)OC5=CC=C(C=C5)C6=NC(=C(N6)C7=CC=CC=C7)C8=CC=CC=C8	ZVLSPJCUMGSLKE-UHFFFAOYSA-N	No	NA	633.246	0
90949139	NA			C16H8BrClFNO3	C1=CC2=C(C(=C1)O)C(=O)C(C(=NC3=C(C=C(C=C3)F)Br)C2=O)Cl	IMUZORLNESUBFV-UHFFFAOYSA-N	No	4.5	394.936	0
90911850	3,20-Dioxo-11,17,21-trihydroxy-9-fluoropregna-1,4-diene-16-carboxylic acid methyl ester			C23H29FO7	CC12CC(C3(C(C1CC(C2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=CC43C)F)O	MTXPTQKSKYSPNG-CIPVDDTGSA-N	No	1	436.19	0
90941119	NA			C29H46O3	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C)O)C	DNIUVLCJWDCWGK-IZSQTLDVSA-N	No	5.8	442.345	0
90763335	NA			C6H12NO2P	C1CNCCC1CP(=O)=O	DOALOCUYPCMBJS-UHFFFAOYSA-N	No	-1.1	161.061	0
90909077	NA			C17H34NO5+	C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCO	CHUJIABRXOPPEB-UHFFFAOYSA-O	No	2.2	332.244	1
90890975	NA			C4H9N5O	CN(C=O)C(=N)N=C(N)N	MIKMXWZTWNRABE-UHFFFAOYSA-N	No	-1.5	143.081	0
90775155	NA			C9H12N2O2S	C1=CC(=CC=C1CC(C(=O)NS)N)O	CZYSGKOCQDDVKS-QMMMGPOBSA-N	No	0.3	212.062	0
90785719	NA			C20H17N3O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)NC5=C(C4=O)C=C(C=C5)N)O	GNSGIIJUWGOTOG-FQEVSTJZSA-N	No	-0.3	379.117	0
90864632	NA			C21H28O14	C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O	PXHNWJZYTYRGIL-SXMYYAAXSA-N	No	-2.8	504.148	0
90770316	NA			C31H56O4	CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(C)(CCCC(C)(C)OC)O)C)O)C)C	VKANVHXFBJQXLP-RRMVPXDSSA-N	No	6.4	492.418	0
90741845	NA			C21H26O6	C1CC(C2(C1C3CCC4=CC(=O)CCC4(C3C(C2)O)C=O)C=O)C(=O)CO	MLDPGBUNCNBCFY-PUGGLORVSA-N	No	-0.3	374.173	0
90767890	NA			C35H41N5O6	CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6C5O)C	LHPWRGKDRZYMAV-MSPJBKCKSA-N	No	2.9	627.306	0
90708427	NA			C11H13IN2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)(C=CI)O)O	IJUHBKAZBDFOEG-DYUFWOLASA-N	No	-1.4	395.982	0
90853112	NA			C23H27NO3	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2=CC=C(C=C2)CNC(=O)C=C	KIPHOEJZDWCSGN-UHFFFAOYSA-N	No	5.1	365.199	0
90861741	NA			C15H24O4	CCCCCCC=CC(=O)C(=CC(CC)(O)O)C=O	YTINYGIGJIQOAM-UHFFFAOYSA-N	No	2.8	268.167	0
90735660	NA			C19H19F2IN4O	CN(CC1=CC=C(C=C1)I)CC(CC2=NC=NN2)(C3=C(C=C(C=C3)F)F)O	SNJVCFOZKSXVRM-UHFFFAOYSA-N	No	3.3	484.057	0
90929765	NA			C6H7NO2	C1C=CC=C(O1)CN=O	KUOVXEXDTFKOTK-UHFFFAOYSA-N	No	0.4	125.048	0
90878346	NA			C20H47N5	CCCCCCCCCCCCCCCCCCCCNNNNN	FZAIRSLGHIMOKF-UHFFFAOYSA-N	No	8.3	357.383	0
90989931	NA			C9H15N3O	CCN1CCCC1C(=O)NCC#N	PGZWFWGPWUBXAZ-QMMMGPOBSA-N	No	0.3	181.122	0
90906665	NA			C11H17N3O	CC1CCC(N1)C(=O)N2CCCC2C#N	KWIXGOTWXBBLCY-FIBVVXLUSA-N	No	0.6	207.137	0
90927390	SCHEMBL20212547			C15H22ClN3O2	CCN(CC)CCN(C(=O)C1=CC(=CC=C1)Cl)NC(=O)C	BBEACRZMCNWXIF-UHFFFAOYSA-N	No	2.3	311.14	0
90759819	NA			C21H18O16S	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OS(=O)(=O)O)O)O	MUNIKFQDCPCQCR-MBIBTLSJSA-N	No	-0.5	558.032	0
90719858	SCHEMBL20163593			C8H7ClN2O2S	C1=CC=C2C(=C1)C(=CN2)S(=O)(=O)NCl	MWYBENGEKFEOPA-UHFFFAOYSA-N	No	1.4	229.992	0
90826456	NA			C11H17BN5O10P	B(O)(O)OCOP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	UOXRJMXRCIWORW-VTFQDDHLSA-N	No	NA	421.081	0
90849329	NA			C16H16O9S	COS(=O)(=O)OC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)O	HUNHDEWJSWHPLS-UHFFFAOYSA-N	No	0.5	384.052	0
90726196	NA			C41H70O3	CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(=O)C)C)C	WELXHOZOTUYBTB-MKVSWLASSA-N	No	14.3	610.532	0
90809310	NA			C20H22O4	CC(C)OCC1CC2=CC3=C(C=C2C(O1)C4=CC=CC=C4)OCO3	JXIYVRAIXMXXCZ-UHFFFAOYSA-N	No	3.8	326.152	0
90958669	NA			C11H11N5O5	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)(C=O)C=O)O)O	KELCNWDHHBQHLY-MATHAZKKSA-N	No	-1.3	293.076	0
90832145	NA			C16H28N4O3S	C1C2C(C(S1)CCCCC(=O)CCCCCC(=O)NN)NC(=O)N2	PZMYMPPSLKGTJU-YDHLFZDLSA-N	No	0.2	356.188	0
90945056	NA			C21H32O7	CCCCCCCCCC1=C(C(=C(C=C1)O)CCOC(=O)O)CCOC(=O)O	BHWZPPLZIDQXQM-UHFFFAOYSA-N	No	6.6	396.215	0
90770788	NA			C32H27N5O8	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(C4=CC=CC=C4C(=O)C5=CC=CC=C5)N=O)OC	IWTDOJNSQCCUIP-UHFFFAOYSA-N	No	5.8	609.186	0
90721449	NA			C10H10N2O	CN1C=C2C=CC=CC2=CC(=O)N1	RMMQKHCDORGYFG-UHFFFAOYSA-N	No	1	174.079	0
90904769	NA			C36H54O3	CCCCCC=CCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4O)C	URWIXQOEHWIYMD-IMTRJTTHSA-N	No	9.6	534.407	0
90835448	NA			C17H16O8	COC1=C(C=CC(=C1)C(C(C2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)O	FVAPJJBNHSODGU-UHFFFAOYSA-N	No	1.5	348.085	0
90911957	NA			C9H10IN3O7	C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO)O[N+](=O)[O-]	WZYDJRJDUGXQTO-BYRXKDITSA-N	No	-0.6	398.956	0
90734437	NA			C20H14O14	C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O	IIINFRCTNWXLKC-MHKXDGHMSA-N	No	-0.5	478.038	0
90658673	CYTOCHROME C			C42H53N8O6S2-	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)[NH3+])C)C(=C4CCC(=O)[O-])C)C(=C3C)CCC(=O)[O-])C(C)SCC(C(=NC)[O-])[NH3+]	LXLMBDDVKYWIHC-UHFFFAOYSA-M	No	-0.5	829.353	-1
90658938	Ophidine			C10H16N4O3	CN1C=C(N=C1)CC(C(=O)[O-])NC(=O)CC[NH3+]	SLRNWACWRVGMKD-QMMMGPOBSA-N	No	-3.4	240.122	0
90798921	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-DFKRKDTASA-N	No	3.4	364.071	0
90656913	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-UTRUWJARSA-N	No	6	622.408	0
90658110	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-WVAJDONHSA-N	No	5.7	414.313	0
90959111	CEFPODOXIME			C15H17N5O6S2	COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	WYUSVOMTXWRGEK-WCRCJTMVSA-N	No	-1.4	427.062	0
90659973	Alcuronium			C44H50N4O2+2	C=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16	MUQUYTSLDVKIOF-BAURZYLOSA-N	No	3.1	666.393	2
90658027	Melittin			C131H235N39O31+6	CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)C[NH3+]	VDXZNPDIRNWWCW-JFTDCZMZSA-T	No	-2.7	2851.804	6
90657410	Humatin			C23H50N5O14+5	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)O)[NH3+])OC3C(C(C(O3)CO)OC4C(C(C(C(O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]	UOZODPSAJZTQNH-VZXHOKRSSA-S	No	-8.7	620.335	5
90658955	Viocin			C25H46N13O10+3	C1C(NC(=[NH+]C1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCC[NH3+])[NH3+]	GXFAIFRPOKBQRV-IKZNKTFNSA-Q	No	-7	688.349	3
90877554	3-fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile			C14H7FN2	C1=CC(=CN=C1)C#CC2=CC(=CC(=C2)F)C#N	CYNKRSTZUHCFNR-UHFFFAOYSA-N	No	2.7	222.059	0
90753074	AZD-0837			C22H23ClF2N4O5	CON=C(C1=CC=C(C=C1)CNC(=O)C2CCN2C(=O)C(C3=CC(=CC(=C3)Cl)OC(F)F)O)N	XSNMGLZVFNDDPW-ZWKOTPCHSA-N	No	2.8	496.133	0
90656894	Echitamine			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-UZWZOZTESA-N	No	0.7	385.213	1
90659394	UNII-S7RL72610R			C33H36O9	CC1=C(C(=C2C(=C1)C(=C(C=C2C(=O)C)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C.CC(=O)O	UQSDYUOCYHNROA-UHFFFAOYSA-N	Yes	NA	576.236	0
90657726	T4 Sulfate			C15H10I4NO7S-	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)[O-])I)I)CC(C(=O)[O-])[NH3+]	QYXIJUZWSSQICT-LBPRGKRZSA-M	No	2.3	855.636	-1
90684551	IB-367-03			C78H129ClN30O19S4	CC(C)CC(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C2CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC1=O)CC4=CC=C(C=C4)O)C(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)CNC(=O)CNC(=O)C(CCCNC(=N)N)N.O.Cl	ZYXRBIMTMVZFBC-KRDVWEALSA-N	Yes	NA	1952.862	0
90657684	Homocarnosine			C10H16N4O3	C1=C(NC=N1)CC(C(=O)[O-])NC(=O)CCC[NH3+]	CCLQKVKJOGVQLU-QMMMGPOBSA-N	No	-3	240.122	0
90659141	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-OMLXZSNTSA-N	No	1.2	656.156	0
90662757	SODIUM GLYCEROPHOSPHATE			C3H7Na2O6P	C(C(COP(=O)(O)O)[O-])[O-].[Na+].[Na+]	ZFWBICOQSSBMLW-UHFFFAOYSA-N	Yes	NA	215.978	0
90661523	Iometopane			C16H20INO2	CN1C2CCC1C(C(C2)C3=CC=C(C=C3)I)C(=O)OC	SIIICDNNMDMWCI-LRMYVUMKSA-N	No	3.3	385.054	0
90658689	Momilactone B			C20H26O4	CC1(CCC2C(=CC3C4C25CCC(C4(C(=O)O3)C)(OC5)O)C1)C=C	SONPFFIKLYCKOY-NXJDOPPKSA-N	No	2.6	330.183	0
90659112	5-S-Cysteinyldopa			C12H16N2O6S	C1=C(C=C(C(=C1O)O)SCC(C(=O)[O-])[NH3+])CC(C(=O)[O-])[NH3+]	SXISMOAILJWTID-BQBZGAKWSA-N	No	-3.9	316.073	0
90659092	Oleanolic acid 3-O-glucuronide			C36H54O9-2	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)[O-])O)O)O)C)C)C2C1)C)C(=O)[O-])C	IUCHKMAZAWJNBJ-RCYXVVTDSA-L	No	7.4	630.377	-2
90658293	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-CFOPWMEESA-N	No	-1.2	804.378	0
90657624	Hyperin			C21H19O12-	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)[O-]	OVSQVDMCBVZWGM-DTGCRPNFSA-M	No	1	463.088	-1
90673599	Dpvdavp			C48H69N13O11S2	CC(C)C1C(=O)NC(C(=O)NC(CSSC(CC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)(C)C)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N	CKIJDBDQGBFBFJ-KLMJERDXSA-N	No	-1.3	1067.468	0
90659079	Hygromycin A			C23H29NO12	CC(=CC1=CC(=C(C=C1)OC2C(C(C(O2)C(=O)C)O)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O	YQYJSBFKSSDGFO-YFPNOICHSA-N	No	-1.8	511.169	0
90659043	NA			C19H21O9-	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)[O-]	HKIKAXXIWJHWLY-ZIIYPAMZSA-M	No	-0.6	393.119	-1
90659885	3-hydroxybutyryl-L-carnitine		HMDB0062735	C11H21NO5	CC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O	UEFRDQSMQXDWTO-YGPZHTELSA-N	No	0.1	247.142	0
90657843	Gentamicin C2			C20H46N5O7+5	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])[NH3+]	XUFIWSHGXVLULG-IDLVJFIQSA-S	No	-4.6	468.34	5
90659041	Kale anemia factor			C4H9NO3S	CS(=O)CC(C(=O)[O-])[NH3+]	ZZLHPCSGGOGHFW-BUKSALPDSA-N	No	-3.6	151.03	0
90659161	aclacinomycin S			C36H46NO13+	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)[NH+](C)C)O	DNZPQXXGAMXDHH-FCNQEGBTSA-O	No	2.9	700.297	1
90656877	Pseudolaric acid B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-GZGFPELTSA-N	No	2.3	432.178	0
90656950	Bruceine D			C20H26O9	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O	JBDMZGKDLMGOFR-CIKHGTRESA-N	No	-2.4	410.158	0
90657547	Bialaphos			C11H21N3O6P-	CC(C(=O)NC(C)C(=O)[O-])NC(=O)C(CCP(=O)(C)[O-])[NH3+]	GINJFDRNADDBIN-FXQIFTODSA-M	No	-4.3	322.117	-1
90656886	Humantenmine			C19H22N2O3	CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC	BIGABVPVCRHEES-ZUTXOJFESA-N	No	1.3	326.163	0
90656882	Zederone			C15H18O3	CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C	CVIVANCKIBYAOP-AUXZMDADSA-N	No	2.5	246.126	0
91454826	NA			C51H79NO13	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(C=C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC	DVSZTYJRXBBIFA-CGHBHIEJSA-N	No	6.5	913.555	0
91409035	NA			C40H52O4	CC1C(C(CC(=O)C1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(C(=O)C(=O)CC2(C)C)C)C)C	IERBGNMOVQIRSJ-UHFFFAOYSA-N	No	10.2	596.387	0
91145047	NA			C17H22N2O3	CC(=CCC(=O)NO)C=C(C)C(=O)C1=CC=C(C=C1)N(C)C	SOGYGBQCZCBDAD-UHFFFAOYSA-N	No	2.6	302.163	0
91296536	NA			C23H40O3	CCCCCC=CCC=CCC=CCC=CCCC(C)OC(CO)CO	VFABRSSYFJPVFU-UHFFFAOYSA-N	No	5.8	364.298	0
91361655	NA			C19H28N4O9S	CNCC(C1=CC(=C(C=C1)O)OSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	CGKDTOIQDCQKAR-UHFFFAOYSA-N	No	-6.6	488.158	0
91318071	NA			C15H22O	CC(=C)C1CC(CCC1(C)C=C)C(=C)C=O	DJZHNAGRSWMVPA-RRFJBIMHSA-N	No	4.7	218.167	0
91045308	NA			C15H23N3O4	C1=CC(=CC=C1CC(C(=O)O)N)OC(=O)C(CCCCN)N	BBIOWUCZVKWIHM-QWHCGFSZSA-N	No	-2.4	309.169	0
91174631	NA			C10H16NO5+	C[N+](C)(C)CC(C1(C(=O)CC1=O)C(=O)O)O	GFWHHBUWFTYZOC-UHFFFAOYSA-O	No	0	230.103	1
91048037	NA			C51H78O8	CCC(C)CCCCCCCCC=C(C=O)C(C)(CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O	QYXGPZRFQKNCAE-PSSXYFATSA-N	No	14.2	818.57	0
91162575	NA			C35H67FO5	CCCCCCCCCCCCCCCC(=O)OCC(COF)OC(=O)CCCCCCCCCCCCCCC	JBBDIQZIXJKUPX-UHFFFAOYSA-N	No	15.1	586.497	0
91260347	NA			C9H15NO4S	CC=C(C(O)O)C(=O)C(CS)NC(=O)C	WQPGAJQRKLATAL-ZETCQYMHSA-N	No	-1	233.072	0
91292113	NA			C29H40N2O9	CC1C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C=C(CC(C1O)OC)C)OC)O)C)OC)OC(=O)N)C	DKGJFBKYLFXAAJ-OTJYMVIVSA-N	No	2.3	560.273	0
91478281	NA			C19H29FO2	CC12CCC(=O)CC1CCC3C2CCC4(C3CC(C4O)F)C	LNSIGBRLIFKJTK-UPYXNPRPSA-N	No	3.7	308.215	0
91320632	NA			C15H20O6	CC1CC2C(C(=O)C1=O)(C3(CC(C(C34CO4)O2)O)C)CO	PVTUERPXLWOPRX-XQFSUYTNSA-N	No	-0.7	296.126	0
91146603	NA			C20H34O	CCC(=CCC1C(CCC2C1(C3C(O3)CC2(C)C)C)C)C	DOKZQYVSWITKHN-XFJUAFELSA-N	No	6.5	290.261	0
91316588	NA			C36H44N4O6	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)C(C)OC)N4)C)C(C)OC)C)CCC(=O)O)CCC(=O)O	QWTNRAKFJZOJGX-UHFFFAOYSA-N	No	3.5	628.326	0
91040453	NA			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(C=C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	MTTQXNQOEINTQC-UHFFFAOYSA-N	No	6.4	989.563	0
91294323	NA			C9H17N3O6	C(CC(C(=O)O)NOC(=O)C(CC(=O)O)N)CN	RVWAABGMADGRQJ-UHFFFAOYSA-N	No	-6.7	263.112	0
91344876	NA			C24H42N4O13+2	CCCC(=O)OCCN(CCN(CCOCC)[N+](CC(=O)O)(CC(=O)O)C(=O)C)[N+](CC(=O)O)(CC(=O)O)C(=O)C	XNALPTOMZVTBKA-UHFFFAOYSA-P	No	-4.9	594.275	2
91332461	NA			C6H11NO3S	CCCS(=O)C=C(C(=O)O)N	KCYHGPURIYUYBG-UHFFFAOYSA-N	No	0.1	177.046	0
91448975	BDBM25628			C19H18N4O2	C1CC2=C(C1N=O)C=CC(=C2)C3=CN(N=C3C4=CC=NC=C4)CCO	RIGIGAFKKVBACY-UHFFFAOYSA-N	No	1.4	334.143	0
91208186	NA			C31H32N4O8	COC1=CC2=C(C=C1)NC(=O)C3C(C(=C)CN3C2=O)OCCCOC4C5C(=O)NC6=C(C=C(C=C6)OC)C(=O)N5CC4=C	BJSOOANQHCJYPG-UHFFFAOYSA-N	No	0.3	588.222	0
91086321	NA			C11H6F18NO4S+	C[N+](CC(=O)O)(F)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	ADJMEUVAEVKTGB-UHFFFAOYSA-O	No	5.9	589.973	1
91242128	NA			C15H20O7	CC1CC2C(C(=O)C1=O)(C3(C(C(C(C34CO4)O2)O)O)C)CO	YJZOIBYRKVITQF-UHFFFAOYSA-N	No	-1.7	312.121	0
91486980	NA			C19H26O4	CC12CCC3C(C1CC(C2=O)O)CCC4C3(C=CC(=O)C4)CO	XPRYEVPYXIETPZ-DYVDZVDESA-N	No	1.9	318.183	0
91413218	NA			C17H16O7	COC1=C(C=CC(=C1)C(C(C2=CC(=CC=C2)O)C(=O)O)C(=O)O)O	CVXAPXMBQDNUHL-UHFFFAOYSA-N	No	1.9	332.09	0
91120616	NA			C21H24O8	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	KHZOXXYQSBJDHB-BCHVZBRRSA-N	No	2.5	404.147	0
91266270	Phthalic acid 1-(3-oxobutyl) ester			C12H12O5	CC(=O)CCOC(=O)C1=CC=CC=C1C(=O)O	KRPHGQSWTJFGQQ-UHFFFAOYSA-N	No	0.8	236.068	0
91094522	NA			C20H29N5O8	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)OC5(CC(C(O5)CO)O)O	PWGIFQAKSVWWQA-YYCKUKGZSA-N	No	-0.7	467.202	0
91447773	NA			C47H94O3S	CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(=S)OCC(CO)O	RRIOWQBLIWSWAA-UHFFFAOYSA-N	No	21.4	738.692	0
91358425	NA			C30H42N2O9	CC1C=C(C(C(C=CC=C(C(=O)NC2=C(C(=CC(=C2)O)C(=C(CC(C1OC)OC)C)OC)O)C)OC)OC(=O)N)C	QRPJFVWNIVFKRB-YOFNGKHESA-N	No	2.5	574.289	0
91417481	NA			C11H17NO	CC(CC1=CC=C(C=C1)CCO)N	GALLXRZOGJOSJX-SECBINFHSA-N	No	1.3	179.131	0
91151074	NA			C26H25F3N2O2	CC(C1=CC=CC=C1)NC2CC(N(C2=O)C3=CC=C(C=C3)C(F)(F)F)C4=CC(=CC=C4)OC	BPTDWRQYMMIHHK-UHFFFAOYSA-N	No	5.3	454.187	0
91438247	NA			C9H16N2O3	CC1(C(C1(C)CO)C(=O)NC(=O)N)C	SATVDBVGORUMFR-UHFFFAOYSA-N	No	0.2	200.116	0
91319483	NA			C11H20O10	C(C1C(C(C(C(O1)C(C=O)(C(C(CO)O)O)O)O)O)O)O	QWPWFOZSMCPKJK-HJEOFEJTSA-N	No	-4.7	312.106	0
91334820	NA			C39H70O4	CCCCCCCCCCCCCCCC(=O)OCC(CO)OCCCCC=CCC=CCC=CCC=CCCCCC	SFPIXQQPDKEMTI-LHEWISCISA-N	No	13.6	602.527	0
91342721	NA			C22H32O5	CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O	OIWTWACQMDFHJG-HBMCJLEFSA-N	No	3.1	376.225	0
91242336	NA			C33H46Cl2N2O5	CC(=O)NC1CCC2C1(CCC3C2C(=O)CC4C3(CCCC4C(C5=CC(=CC=C5)O)(C(=O)O)N(CCCl)CCCl)C)C	TZXVUJMZNBRDNY-JLFWKDOKSA-N	No	3.5	620.278	0
91192971	NA			C5H11N3O	C1CC(N(C1)C(=O)N)N	HOUDXPBNPRKAND-UHFFFAOYSA-N	No	-0.6	129.09	0
91297172	NA			C27H36O11	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)COC5C(C(C(C(O5)C(=O)O)O)O)O)C=O)O	VIEBIGRRUUTHIS-UOWUGOJNSA-N	No	-0.3	536.226	0
91024492	SCHEMBL18209613			C16H30N4O6S	C1CN(CCN(CCN(CCN1CCS)CC(=O)O)CC(=O)O)CC(=O)O	WFAYDIIPXDKFOD-UHFFFAOYSA-N	No	-7.6	406.189	0
91499314	NA			C27H41NO6S	CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	QXRSDHAAWVKZLJ-IMIRDGLTSA-N	No	4.2	507.265	0
91449541	AKOS028167991			C14H14N2O3S	C1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)N	UTVDWEXHNWLYNI-UHFFFAOYSA-N	No	1.3	290.073	0
91329040	NA			C11H20O10	C(C1C(C(C(C(O1)C(C(CO)O)(C(=O)CO)O)O)O)O)O	ORXMZCYYBOKTRK-QLGAYLKWSA-N	No	-4.5	312.106	0
91166463	NA			C42H62O4	CC(=O)C1CCC2C1(CCC3C2CCC4C3(C(CC(=O)C4)C56CCC7C8CCC(C8(CCC7C5(CCC(=O)C6)C)C)C(=O)C)C)C	HMMPNNRYPUEHOX-XOTJDISMSA-N	No	8.4	630.465	0
91368911	NA			C9H19O2Si	CCOC(=O)CC(C)(C)[Si](C)C	BFBOOPSSYPGQPI-UHFFFAOYSA-N	No	NA	187.115	0
91484061	NA			C11H7N5O7S	C1=CC(=CC(=C1)S(=O)(=O)ON2C=NC3=C2NC(=O)NC3=O)[N+](=O)[O-]	BWQSXJZJZLVTEP-UHFFFAOYSA-N	No	0.6	353.007	0
91042960	NA			C18H17N3	C1=CC=C(C=C1)NCC2=CC3=C(C=C2)C=CC(=C3)C(=N)N	NBHFEYBFOSWZPT-UHFFFAOYSA-N	No	3.6	275.142	0
91400796	NA			C37H41NO7S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COS(=O)(=O)C5=CC=CC6=C5C(=CC=C6)NC7=CC=CC=C7)O)C)O	VZMQGEMPDRDIHJ-XYHCBJDSSA-N	No	5.5	643.26	0
91016856	NA			C43H69NO12	CCC1=CC(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	APOKBJZFCVDZMU-SGNUWRMUSA-N	No	3.1	791.482	0
91351790	NA			C29H30F3N3O5S	C1CC(C(C1)C(=O)N(CCC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)N)CC4=CC=C(C=C4)OC(F)(F)F)C(=O)N	FMYQGVLIGPTAGL-UHFFFAOYSA-N	No	4.4	589.186	0
91247425	NA			C6H11N3	CN1CCC=CC1=NN	LNWMKFPGICKEQH-UHFFFAOYSA-N	No	0.2	125.095	0
91433643	NA			C18H36N7O9+3	CC(=O)[N+](CCN(CC[N+](C(=O)C)(C(=O)CN)O)CC[N+](C(=O)C)(C(=O)CN)O)(C(=O)CN)O	BGNSKYAWIBCQHG-UHFFFAOYSA-N	No	-5.1	494.257	3
91223854	NA			C54H75NO7	CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)CCOC6CCC7(C(C6)CC(C8C7CC(C9(C8CCC9C(C)CCC(=O)O)C)O)O)C)C)O	LEUWECPXLBIBOF-RKEFYBKPSA-N	No	7.7	849.554	0
91023152	NA			C6H11FO5	CC(C(C(=O)C(C(O)F)O)O)O	LAYCKNXRBWDQKE-KRNFHYLMSA-N	No	-1.7	182.059	0
91363106	NA			C12H11NS	C1C=CC=CC=NSC2=CC=CC=C21	FUJDHKKUDRQEBS-UHFFFAOYSA-N	No	3.1	201.061	0
91341783	NA			C19H26O4	CC12CCC3C(C1CC(C2=O)O)CCC4=CC(=O)CCC34CO	AWFCHTZPCGZPQD-JERFZMJXSA-N	No	1	318.183	0
91277910	NA			C18H38NO6P	CCCCCCCCCCCCCC=CC(C(C(O)OP(=O)(O)O)N)O	QRFOTBKRODAJNS-UHFFFAOYSA-N	No	1.4	395.244	0
91080127	NA			C15H12O7	C1C(=O)C2=C(C=C(C=C2OC1(C3=C(C=CC=C3O)O)O)O)O	XWUUOVUTUYGOCL-UHFFFAOYSA-N	No	1.3	304.058	0
91416785	NA			C24H22Cl2F3NO6	CCCCNCCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)OOC(=O)C(=O)OO	ICSGBBNQLSKNAR-UHFFFAOYSA-N	No	7.3	547.078	0
91047247	NA			C13H29N3O2	CCCCCCCCC(=O)ONCCNCCN	YARBGNLCVISKQK-UHFFFAOYSA-N	No	2	259.226	0
91442237	NA			C32H48N4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)N=CCN(C)C)O)C)OC)OC(=O)N)C)C)O)OC	FVAMRTJEYDVCCB-VTPMWEHBSA-N	No	2.5	616.347	0
91278729	NA			C6H7NO4	C(C=CC(=N)C(=O)O)C(=O)O	XWJCPIDSQDMGHG-UHFFFAOYSA-N	No	-0.3	157.038	0
91365592	NA			C12H11N3O2S	C1C=CC2=CN=C(N21)NS(=O)(=O)C3=CC=CC=C3	WBQSVPVRHRRUIU-UHFFFAOYSA-N	No	1.4	261.057	0
91240104	NA			C15H14ClNO2S	CCN1C2=CC=CC=C2CC3=C1C=C(C=C3)S(=O)(=O)Cl	HGPXNSLKCKLSQO-UHFFFAOYSA-N	No	4.3	307.043	0
91028133	NA			C31H26N2O6	CCCCCOCC(C1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2)OC4=CC5=C(C=C4)N=C6C=CC(=O)C=C6O5	VOEQJAITQJXCGD-UHFFFAOYSA-N	No	4.2	522.179	0
91309900	SCHEMBL18938320			C6H7N3O2	CNC(=O)C1=CC=NC(=O)N1	XKSZQYDAMOEARH-UHFFFAOYSA-N	No	-1.2	153.054	0
91062807	NA			C28H50O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CC(CCC1C(C)C)C	MKQYUYHGHYLMQK-UHFFFAOYSA-N	No	10.4	418.381	0
91125029	SCHEMBL16972944			C21H18O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	LBJLXDMWOKJIPQ-WQUGZTNDSA-N	No	0.6	478.075	0
91300831	NA			C6H2BrFN2O4S	C1=C(C2=NON=C2C(=C1Br)S(=O)(=O)O)F	IHXSWVNSRCHGLL-UHFFFAOYSA-N	No	0.7	295.89	0
91454290	NA			C21H29NO2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(CCC34)N=O	FPGXTJXAYVNDRS-XUCOFFRASA-N	No	3.6	327.22	0
91168055	NA			C21H22O14S	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OS(=O)(=O)O)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O	ITAWPNOXNISDPJ-DAZJWRSOSA-N	No	0.5	530.073	0
91117088	SCHEMBL17938780			C21H18O10	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	MMIBOZXVZLENRZ-DAZJWRSOSA-N	No	0.9	430.09	0
91057328	NA			C9H15NO3S	CC=C(CO)C(=O)C(CS)NC(=O)C	UPGUXFGMJUKUDG-QMMMGPOBSA-N	No	-0.4	217.077	0
91218225	SCHEMBL18424381			C25H22O11	C1C(C(C(C(=C1C(=O)O)C(=O)C=CC2=CC(=C(C=C2)O)O)(C(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O	ZYTFWPNKDDVGJD-UHFFFAOYSA-N	No	1.3	498.116	0
91169718	NA			C27H22N4	CN1C(C2=CC(=CC3=C2C4=C1C=C(C=C4C(=N3)C5=CC=CC=C5)N)N)C6=CC=CC=C6	OUFYIVLBCBQYRM-UHFFFAOYSA-N	No	5.1	402.184	0
91077056	NA			C31H53N3O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(C(=O)CCN)N(C=O)N)C)C	MVUSNPATIMMOFV-HQUFSEHJSA-N	No	6.5	499.414	0
91213449	NA			C12H10BF2N2O2	[B](OC1=C(C=CC(=C1)N)F)OC2=C(C=CC(=C2)N)F	HQILHMZKVFVRKA-UHFFFAOYSA-N	No	NA	263.08	0
91072485	NA			C11H11NO5S	CC(=O)NC1=CC(=C(C=C1)O)SCC(=O)C(=O)O	HPMHARFPXWIPKY-UHFFFAOYSA-N	No	0.7	269.036	0
91270916	NA			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)N=CC=C)O)C)OC)OC(=O)N)C)C)O)OC	VLKLQQLCVPDQFU-JDHGPBJTSA-N	No	3	585.305	0
91406138	NA			C21H30O5	CC(C)CC(=O)C1C(=O)C(C(C1=O)(C(=O)C=CC(C)C)O)CC=C(C)C	GICDABICYYXQLI-UHFFFAOYSA-N	No	3.6	362.209	0
91312518	N-[2-(Dimethylamino)ethyl]-9,10-dihydroacridine-4-carboxamide			C18H21N3O	CN(C)CCNC(=O)C1=C2C(=CC=C1)CC3=CC=CC=C3N2	PLDKOQBCUMEKGF-UHFFFAOYSA-N	No	2.8	295.168	0
91008462	NA			C19H26O12	COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)C(C3(COCC(C3O)O)O)O)O)O)O	NFXBMENIICMPJX-FYLQIMQRSA-N	No	-2.7	446.142	0
91235555	NA			C9H16O4S2	CC(C)CCOC(=O)CC(C(=O)O)(S)S	IOVCHVZMNWLUAK-UHFFFAOYSA-N	No	1.9	252.049	0
91431867	NA			C32H48O8	CCCCCCCCCC(=O)C1(C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C)O	JVJYSYNEEZGXAX-YYRXIKJOSA-N	No	3.3	560.335	0
91290860	NA			C7H10OS2	C1=CSC(SC=C1)CCO	OBCDKXXADOZMTH-UHFFFAOYSA-N	No	1.9	174.017	0
91133007	NA			C13H20ClNO	CC(C(=O)C1=CCC=C(C1)Cl)NC(C)(C)C	QNICDWPXLUYUSS-UHFFFAOYSA-N	No	2.9	241.123	0
91115947	NA			C11H23NO4S	CCCC(CCC)C(=O)OS(=O)(=O)CCNC	XBHJKSMKTWQHPA-UHFFFAOYSA-N	No	2.1	265.135	0
91351121	NA			C30H31NO3	CC(N1CCCCC1)OC2=CC=C(C=C2)C3=CC4(CCC5=C4C=CC(=C5)O)C6=C3C=C(C=C6)O	ZUYQPNIQSCGHCF-UHFFFAOYSA-N	No	6.6	453.23	0
91472099	NA			C22H35N3O5S	CC(C)CCC(=O)N(C(CC=CC1=CC=CC=C1)C(=O)NO)N(CC(C)C)S(=O)(=O)C	PRWFVCDWNKKICJ-FQEVSTJZSA-N	No	3.6	453.23	0
91089944	NA			C9H16O4S2	CC(C)CCC(C(C(=O)O)S)(C(=O)O)S	BTJRPTYAXVXIIU-RCOVLWMOSA-N	No	1.9	252.049	0
91332032	NA			C38H62O4	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)(C5CC(CC6C5(C7CCC8(C(C7CC6)CCC8O)C)C)O)O	VVGOTWQNMOKGCA-NLHLPILASA-N	No	7.9	582.465	0
91287599	NA			C22H32O4	CCC=CCC(C=CC=CC=CC(CC=CCC=CCCC(=O)O)O)O	CRDZYJSQHCXHEG-LEWJYISDSA-N	No	4	360.23	0
91439169	NA			C12H18O13	C1(C(C(OC(C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C(=O)O)O)O	KQTVLOYYWRNNBS-KGQSAKHWSA-N	No	-3.7	370.075	0
91254357	NA			C21H18O14S	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OS(=O)(=O)O	KYWPDPYIBFQJOX-DAZJWRSOSA-N	No	0.5	526.042	0
91115354	NA			C16H18Br2N4O2+2	C1=C[N+](=CC=C1CN=O)C(CCC([N+]2=CC=C(C=C2)CN=O)Br)Br	ZGWLAVGSUVGWTF-UHFFFAOYSA-N	No	2.7	457.978	2
91193731	NA			C26H20N4O12S4	C1=CC=C(C=C1)C2=CC3=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C(N6)C(=C2N3)S(=O)(=O)O)S(=O)(=O)O)N5)S(=O)(=O)O)S(=O)(=O)O	LNLFFIJVWZSAJO-UHFFFAOYSA-N	No	0.4	707.996	0
91281395	NA			C7H9N	CC(CC#C)(C#C)N	LNKIOYPNIHFPNA-UHFFFAOYSA-N	No	0.2	107.073	0
91011461	NA			C10H3F18NO4S	C(C(=O)O)N(F)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	MEEGGXVGEHHOTK-UHFFFAOYSA-N	No	5.4	574.95	0
91271194	NA			C44H79NO3	CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(=O)O)C)C	IXZYWMCHWOFLNQ-MTEWGCQBSA-N	No	15.8	669.606	0
91417015	NA			C9H13N5O2	CC1=NC=C(C(=C1O)CN=C(N)NN)C=O	CARMFEYVDQUKPS-UHFFFAOYSA-N	No	-1.6	223.107	0
91374834	2-Isopropylidene-5-methyl-5-hydroxycyclopentanone			C9H14O2	CC(=C1CCC(C1=O)(C)O)C	IAOZPJOIRJATEC-UHFFFAOYSA-N	No	1.5	154.099	0
91461851	NA			C30H36Cl4N4O3	CON=C(CNCC(=O)C1=CC(=CC(=C1)Cl)Cl)C(CCN2CCC(CC2)N3CCCCC3=O)C4=CC(=C(C=C4)Cl)Cl	YLQVMNSNCZNPQA-UHFFFAOYSA-N	No	6.6	642.151	0
91058689	NA			C58H118O2	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O	PIDFCFDFRIRNQV-UHFFFAOYSA-N	No	28.1	846.913	0
91005654	SCHEMBL19235748			C11H15N5O3	COC1=NC(=NC2=C1N=CN2C3CCC(O3)CO)N	FJAOCNGVPLTSLD-PKPIPKONSA-N	No	0.2	265.117	0
91071480	NA			C17H17N3O6	C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)OC2=CC=CC(=C2N)C(=O)O)N	SAZOCFLUWPPGNR-JTQLQIEISA-N	No	-1.3	359.112	0
91434136	NA			C31H25N	C1=CC=C(C=C1)CC2=C(C(=C3C=CC4=CC=CC5=C4C3=C2C=C5)CN)CC6=CC=CC=C6	OVFPFUJSUKSUMK-UHFFFAOYSA-N	No	7.7	411.199	0
91109161	SCHEMBL17327557			C22H15FN2O2	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)F	ZMYPGHWXEQRZRO-UHFFFAOYSA-N	No	4.7	358.112	0
91220900	NA			C25H30O2	CC12CCC3C(C1CCC2(CC4=CC=CC=C4)O)CCC5=C3C=CC(=C5)O	HMIDDXLVYVRYHN-VAFBSOEGSA-N	No	5.8	362.225	0
91449748	NA			C32H38F2N2O5S2	CCC(C1=CC=C(C=C1)S(=O)(=O)C)C(=O)NC2CCN(CC2)CCC(C3=CC=C(C=C3)S(=O)(=O)C)C4=CC(=CC(=C4)F)F	JPHXUZOJQSXRMS-UHFFFAOYSA-N	No	5.1	632.219	0
91299267	NA			C15H22N2O4	CC(C)CC(C(=O)N)NC(=O)CCC1=CC(=C(C=C1)O)O	HVPGFLSINDDAPD-NSHDSACASA-N	No	1.4	294.158	0
91095356	NA			C5H10ClN3O	CC(C)N1C(=CN(N1)O)Cl	XEQFBKVVZRDRGF-UHFFFAOYSA-N	No	2.8	163.051	0
91149259	NA			C19H25NO4S	C1CCN(CC1)C(CCOC2=CC3=CC=CC=C3C=C2)CS(=O)(=O)O	OJHNMFAOIYPQED-UHFFFAOYSA-N	No	1.1	363.15	0
91486177	NA			C13H21N5O7	C1CC(N(C1)OC(=O)C(CC(=O)N)N)C(=O)OC(=O)C(CC(=O)N)N	MXYCCKVVRNQDAR-FXQIFTODSA-N	No	-3.5	359.144	0
91083577	NA			C21H36NO4+	CCCCCCCC=CC=CC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C	PVRSLSVNARWFMS-UHFFFAOYSA-O	No	5	366.264	1
91133653	NA			C18H29NO	C1CC2CCC3C(C2C1)CCC4C3CCC(C4)(C=O)N	AOBIAKAWRBZZLA-NPIBWMTFSA-N	No	4.2	275.225	0
91434775	NA			C28H28O19	COC1=C(OC2=CC(=CC(=C2C1=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5=CC(=C(C=C5)O)O	HGSDXLKLGFCGME-UMBYRLASSA-N	No	-1.2	668.122	0
91348405	NA			C17H14O3S2	CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=S)OC2)C3=CC=CC=C3	CQTRJQZXBWYQKP-UHFFFAOYSA-N	No	2.9	330.038	0
91424296	NA			C30H52O7P2	CC(=CCCC(=CCCC(=CCOP(=O)(OCC=C(C)CCC=C(C)CCC=C(C)C)OP(=O)(O)O)C)C)C	AZCLIHLXPCBVEL-UHFFFAOYSA-N	No	8.3	586.319	0
91298830	NA			C24H30O7	CC12CC(=O)C3C(C1CCC2(C(=O)COC(=O)CCO)O)CCC4=CC(=O)C=CC34C	QZPSKRJVPYAJLE-NSICTAEPSA-N	No	0.7	430.199	0
91449472	NA			C12H14N4	C1=CC=C2C(=C1)C=CC=C2N(CCN)N=N	WPPRZFZEYPLKHM-UHFFFAOYSA-N	No	3.3	214.122	0
91441266	NA			C13H18O3	CCCCC(CC1=CC2=C(C=C1)OCO2)O	JLWAGRJHFRXFAB-UHFFFAOYSA-N	No	3.3	222.126	0
91431130	NA			C15H28N3O6S-	C1COCCN1C(CCOS(=O)[O-])(N2CCOCC2)N3CCOCC3	KFWOYDQYWDAZJK-UHFFFAOYSA-M	No	-1.3	378.17	-1
91425286	NA			C5H8N2O3S2	C1C(NSS1)C(=O)C(C(=O)O)N	IFHBMRRNGFPWMF-UHFFFAOYSA-N	No	-3.2	207.998	0
91124692	NA			C11H13NOS	C1CC2=C(CC3C(=N2)CCS3)C(=O)C1	JDSINOFRYWIFCF-UHFFFAOYSA-N	No	0.8	207.072	0
91421935	NA			C6H11FO5	C(C(C(=O)C(C(CF)O)O)O)O	MALZLKSOKNYBCG-MCZAYYIJSA-N	No	-2.2	182.059	0
91494585	NA			C6H10N2O3	C1CNC(=O)C1CC(=O)NO	VMMDHYMAUIFILA-UHFFFAOYSA-N	No	-1.6	158.069	0
91042801	NA			C23H24N2O	C1CN2CCC1C(C2=C(CC3=CC=CC=C3)C4=CNC5=CC=CC=C54)O	QARXTFPALDNICK-UHFFFAOYSA-N	No	4.5	344.189	0
91241789	NA			C21H15BrFN3O	C1=CC=NC(=C1)NC(=O)C2=CN(C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)F	YOISTWXJCAMURQ-UHFFFAOYSA-N	No	4.5	423.038	0
91098718	NA			C9H17NO4S	CC(=O)NC(C(CCCCO)S)C(=O)O	ARHGKOJEJSPVBK-YUMQZZPRSA-N	No	-0.1	235.088	0
91169840	NA			C14H2F8O4S2	C1(=C(C(=C(C(=C1F)F)S)F)F)C(=O)OOC(=O)C2=C(C(=C(C(=C2F)F)S)F)F	PPQVBUFHEBJNGE-UHFFFAOYSA-N	No	4.6	449.927	0
91400926	NA			C22H32O3	CCC1C(O1)CCCCCCCC=CC=CC=CC=CC=CC(=O)O	QQHMMMKEFAXCCJ-UHFFFAOYSA-N	No	6.6	344.235	0
91248602	NA			C29H52O4S2	CCCCCCCCC=CCCCCCCCC(=O)OCC(CSC(=O)CCC)SC(=O)CCC	IQOPYIVVMBTJIH-UHFFFAOYSA-N	No	10.2	528.331	0
91104386	NA			C6H14N4O2	CN(CCC(C(=O)O)N)C(=N)N	YVWPKMWQKWFMBB-UHFFFAOYSA-N	No	-4	174.112	0
91421262	NA			C16H24O3	C1=CC(=C(C=C1O)C=CCCCCCCCCO)O	IITFDESJLBFVEZ-UHFFFAOYSA-N	No	4.3	264.173	0
91282072	NA			C16H20O5S	CC1C(=C(C(=O)O1)OC(C)C)C2=CC(=C(C=C2)S(=O)(=O)C)C	SELYHJNSMMECSE-UHFFFAOYSA-N	No	2.4	324.103	0
91481662	NA			C17H20O5	CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC=C(C=C1)O	VPOVFCBNUOUZGG-HNNXBMFYSA-N	No	1.5	304.131	0
91306437	NA			C21H42O2Si	C[Si](C)(C)CCCCCCCCC=CCCCCCCCC(=O)O	HMDDARNVLQIENS-UHFFFAOYSA-N	No	NA	354.295	0
91053687	NA			C8H11N3O2	CC=C1NC(=CC(C(=O)O)N)C=N1	YRPWCGLRCZRIIX-LURJTMIESA-N	No	-2.6	181.085	0
91079389	NA			C45H75NO4	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)C(CCCCCCC=CCC=CCCCCC[N+](=O)[O-])C(=O)O)C)C	LZYQWNNDAWSODV-QXVUZGBMSA-N	No	15.1	693.57	0
91381109	o-(pentafluorobenzyloxycarbonyl)benzoyl chloride			C15H6ClF5O3	C1=CC=C(C(=C1)C(=O)OC(C2=C(C(=C(C=C2)F)F)F)(F)F)C(=O)Cl	MQUVUTDMTNEOPU-UHFFFAOYSA-N	No	4.8	363.993	0
91178213	NA			C45H31N5O6S	C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=C(C6=CC=C2N6)C7=CC(=CC(=C7)O)O)N5)C8=CC(=CC(=C8)O)O)C9=CC(=CC(=C9)O)O)N3)N=C=S	WSCJLFWROXIMQJ-UHFFFAOYSA-N	No	10	769.2	0
91304661	NA			C20H19O10P	C1=CC(=CC(=C1)OC(=O)CCP(=O)(CCC(=O)OC2=CC=CC(=C2)C(=O)O)O)C(=O)O	DRCQAMSKLVFIKS-UHFFFAOYSA-N	No	0.7	450.072	0
91202424	SCHEMBL20146048			C13H26S	CCCCCCCCCCCC(=S)C	SBOIKNHBYYTXCC-UHFFFAOYSA-N	No	5.8	214.176	0
91495834	NA			C18H14O6	C1=CC=C(C=C1)C=C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O	FWMBHIWEZUDUDN-UHFFFAOYSA-N	No	3.2	326.079	0
91103269	NA			C23H24O12	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4(COC(C(C4O)O)CO)O)O	QRGGZDGJKDCDEU-QQUTXWOLSA-N	No	0.6	492.127	0
91066565	NA			C36H58O2	CCCCCCCCC=CCCCCCCCCC1(CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C)O	OWYORZQHARDLSV-DQROVBKRSA-N	No	12.2	522.444	0
91024107	NA			C68H105N15O11	CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N	LKTQWLMPDLUXNR-ZDDODZTPSA-N	No	0.2	1307.812	0
91392212	NA			C20H14N4O2	C1=CC(=CC2=NC(=CC3=CC=C(N3)C=C4C=CC(=N4)C(=O)O)C=C2)N=C1	ONJOTHHSOMXXKI-UHFFFAOYSA-N	No	1.2	342.112	0
91125256	NA			C10H13N3O	CCCCC1=NC2=C(C=NN2C=C1)O	OCVNFVLOLUXYNT-UHFFFAOYSA-N	No	1.7	191.106	0
91308789	NA			C12H8F18NO4S+	CC[N+](CC(=O)O)(F)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	RPACTOBKRJOCKC-UHFFFAOYSA-O	No	6.3	603.989	1
91047533	NA			C53H79N5O10S	CC1=C2C(=C(C(=C1C)OC(=O)C(CN(CC(=O)O)C(=O)C(CS)NC(=O)C(CCC(=O)O)N)C(=O)NCCC3=CNC4=CC=CC=C43)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	CKKNAVLFMDDVPL-JUOWBAINSA-N	No	7.8	977.555	0
91256568	NA			C22H26N4O2	COC1=CC2=C(C=C1)NC=C2CCNN3C=C(C4=C3C=CC(=C4)OC)CCN	GSXSMPBOEMKSBU-UHFFFAOYSA-N	No	3.8	378.206	0
91281878	NA			C17H14INO4	CC1=C(C=C(C=C1)C2C3C(=NC4=C2C(=O)OC4)COCC3=O)I	SZMSGVPAMCIMRJ-UHFFFAOYSA-N	No	1.9	422.997	0
91332523	NA			C19H14N2O18	C1=CC=C(C=C1)N2C(C(N(C(C2(C(=O)O)C(=O)O)(C(=O)O)C(=O)O)C(=O)O)(C(=O)O)C(=O)O)(C(=O)O)C(=O)O	ARKRJGMLXDEORD-UHFFFAOYSA-N	No	-1.8	558.024	0
91276362	NA			C43H68ClNO11	CCC1=CC(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	QQXZSKLNJZQNSA-SCNOANFFSA-N	No	4.4	809.448	0
91093273	NA			C20H20O5	CC1(CCOC1(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C	SSCUTMVHKSUSJQ-UHFFFAOYSA-N	No	4	340.131	0
91260357	NA			C21H36	CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	JWMFYGXQPXQEEM-HFPMIOGFSA-N	No	8.4	288.282	0
91324090	NA			C43H42O22	C1=CC(=CC=C1C=CC(=O)C2C(=O)C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C=C4C(=O)C(C(=O)C(C4=O)(C5C(C(C(C(O5)CO)O)O)O)O)C(=O)C=CC6=CC=C(C=C6)O)O	UHZGYDZTDCTJBO-HUJYGQASSA-N	No	-2.6	910.217	0
91491767	NA			C7H16O6	C(COCC(C(C(CO)O)O)O)O	VLGVTTJRUSSTSA-VQVTYTSYSA-N	No	-3.1	196.095	0
91218700	NA			C16H14N4O3	CC(=O)C(N=NC1=CC=CC=C1)N=NC2=CC=CC=C2C(=O)O	RIEGXYZFWPFIPD-UHFFFAOYSA-N	No	3.5	310.107	0
91202920	NA			C16H13NO6	C1=CC=C(C=C1)C(C(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O	HLXIJWATIKVFQH-UHFFFAOYSA-N	No	2.4	315.074	0
91180114	NA			C14H23NO5S	CCCCCC(C=CC(=O)O)OC(=O)C(CS)NC(=O)C	JMGSQYSDFDXETN-KIYNQFGBSA-N	No	2	317.13	0
91074206	(2S)-3beta,4alpha-Dihydroxythiolane-2beta-methanol			C5H10O3S	C1C(C(C(S1)CO)O)O	VLVSFIRYIVAVKW-WISUUJSJSA-N	No	-0.7	150.035	0
91041045	NA			C9H11NO7	C(COC(=O)CC(CC(=O)O)(C(=O)O)O)C#N	CUUHHJYUENTKBX-UHFFFAOYSA-N	No	-1.7	245.054	0
91262159	NA			C8H14N2O2	CCN1C(=C(NC1=O)C(C)C)O	PPWZJIPVIUSGNF-UHFFFAOYSA-N	No	0.7	170.106	0
91471794	ZINC118915308			C21H34O5	CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O	AODPIQQILQLWGS-FGOZUOQZSA-N	No	2.5	366.241	0
91425122	NA			C11H13N3O	C1=CC2=C(C=C1NC=O)NC=C2CCN	JAUZTPUFLIXKSH-UHFFFAOYSA-N	No	0.7	203.106	0
91066389	NA			C14H18N2O3	CC(=O)N(CCC1=CNC2=C1C=C(C=C2)OC)OC	VKZIVKSPAQTRLL-UHFFFAOYSA-N	No	1	262.132	0
91371460	NA			C22H25Cl2N3O2	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCC(CCN(CCCl)CCCl)C(=O)O	OMUXYPGBWJDKNS-UHFFFAOYSA-N	No	2.9	433.132	0
91332203	NA			C20H29NO4S	CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)OC(=O)CS)OC	LBSSSHLLIHAZRD-UHFFFAOYSA-N	No	4	379.182	0
91135390	NA			C21H34O2	CCCCCC=CCC=CCCCCCC=CC(=O)CCC=O	YREYEVUFYCFGEC-UHFFFAOYSA-N	No	6	318.256	0
91078774	NA			C10H17N3	CC(NC1=CC=C(C=C1)N)N(C)C	QSTATYQRQGXOEV-UHFFFAOYSA-N	No	1.8	179.142	0
91235549	NA			C8H13NO8S	CC(=O)NC(C=O)C(C1C(COS(=O)(=O)O1)O)O	GXWNPKXYCSQUFJ-OSMVPFSASA-N	No	-2.3	283.036	0
91156785	NA			C10H10N2O3	C1=CC2=C(C=C1CC(C(=O)O)N)N=CO2	HRGXCZFIMFCBEX-ZETCQYMHSA-N	No	-1.6	206.069	0
91375127	NA			C21H18O16S	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)OS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	DITSJYSNZFKQAJ-MBIBTLSJSA-N	No	-0.5	558.032	0
91334530	NA			C9H11N5O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)ON=[N+]=[N-])O	QYESENIRCPJKFA-VEPOLHSPSA-N	No	-0.5	285.071	0
91299449	NA			C18H22O5	CC(CCCC(=O)CCCC=CC1=CC2=CC(=C1C(=O)O2)O)O	TULCFLBUUNSSFG-UHFFFAOYSA-N	No	2.4	318.147	0
91124726	SCHEMBL17938831			C22H24O12	COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O	MZJSKSYVZZIYPF-PLOCSVHESA-N	No	0.2	480.127	0
91291725	NA			C16H23N5O5	CC(C)OC(=O)C(C(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C)O	CJTJNDPYTLAZCX-UHFFFAOYSA-N	No	0.2	365.17	0
91309196	NA			C18H26N4O4	C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCCCCCCCCCCC=O	YGXWGIQVECIHMT-UHFFFAOYSA-N	No	4.7	362.195	0
91287493	NA			C7H10O7	C(C(C(C(=O)COC(=O)C=O)O)O)O	IJZXDEZCEWXVOQ-MHTLYPKNSA-N	No	-2.2	206.043	0
91016633	NA			C21H23ClN2O4	C1=CC2=C(C(=C1)OCC(=O)O)N(C=C2)CCCNCC(C3=CC(=CC=C3)Cl)O	YSBCBKOBQGKBAL-SFHVURJKSA-N	No	0.6	402.135	0
91333729	NA			C36H55BrO8	CCCCCCC(CCCCCCC(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C)C)O)C=C(C4=O)C)O)CO)Br	FITWFYRLNFEQGH-ACQFQXEGSA-N	No	6.1	694.308	0
91269947	BDBM50333782			C15H18N4O2+2	C1=C[N+](=CC=C1CN=O)CCC[N+]2=CC=C(C=C2)C(=O)N	YTLZKYJTTLZMBF-UHFFFAOYSA-O	No	0.1	286.143	2
91209582	NA			C17H25N4O2+	CCCN1C2=C(C(=O)[N+](C1=O)(C)C)NC(=N2)C(C3CC3)C4CC4	WXVYTVRPSLHEMA-UHFFFAOYSA-O	No	3.2	317.198	1
91070008	NA			C32H48N4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)N=CCN(C)C)O)C)OC)OC(=O)N)C)C)O)OC	FVAMRTJEYDVCCB-LVKYINPESA-N	No	2.5	616.347	0
91357920	NA			C23H36N6O8	C1CCN(CC1)NC(=O)OCC(C2CCC(O2)N3C=CC(=O)NC3=O)OCOC(=O)NN4CCCCC4	JOBQOBVFLIDEHT-NKUTVCTDSA-N	No	1.4	524.259	0
91069542	NA			C22H22N4O4	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OOC(=O)C(CC3=CNC4=CC=CC=C43)N)N	COKVNTMNIJWGKC-ROUUACIJSA-N	No	2.2	406.164	0
91472819	NA			C6H8O6	C(C(C1C(=O)C(C(=O)O1)O)O)O	PJBQWWHYTVYMLO-GJIRLVMISA-N	No	-1.4	176.032	0
91100243	NA			C8H8Cl2N4	C1=CC(=C(C(=C1)Cl)CN=C(N)N=N)Cl	RXEDBVHTVJWZMT-UHFFFAOYSA-N	No	3.3	230.013	0
91218524	NA			C12H19NO2	CC(CC1=CC(=C(C=C1)O)CCOC)N	BXDKNOOAEMWBOI-SECBINFHSA-N	No	1.4	209.142	0
91136439	NA			C21H28O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O	PQSUYGKTWSAVDQ-XQBSHDDRSA-N	No	1.1	360.194	0
91042243	NA			C66H109N14O21P	CCCCCCCCCCCCCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C)C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(CCC(=O)N)C(=O)NC(COP(=O)(O)O)C(=O)N5CCCC5C(=O)O	VCYNKSDLDJSJNH-LFOOZZFTSA-N	No	-2.2	1464.763	0
91326805	NA			C14H15F3N4O2	C1=CC(=CC(=C1)C(F)(F)F)CNCCCN2C=CN=C2[N+](=O)[O-]	BDDNHXAERZXUPG-UHFFFAOYSA-N	No	2.4	328.115	0
91486484	NA			C21H24O4	CC(=CCC1C(C(=CCC1=O)C(=O)C=CC2=CC=C(C=C2)OC)O)C	RKRQEEPHTARSMD-UHFFFAOYSA-N	No	3.7	340.167	0
91348528	NA			C25H36O4	CC1CC(OC12CCC3(C2CCC(=C4C(C3)C(CC4=O)(C)O)C=O)C)C=C(C)C	PQRKNIVDEAEPCS-XYWDYAOVSA-N	No	3.4	400.261	0
91352946	NA			C20H36O2	CCCCCCCCCCCCCC=CCCC=CC(=O)O	BSSWVMLELVYHEO-UHFFFAOYSA-N	No	8.2	308.272	0
91311300	NA			C41H32O26	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O	MDOWKTFLTBCTAK-PPPHSYQWSA-N	No	2.2	940.118	0
91292293	NA			C13H16O3	C1CCC(C1)(C2=CC(=CC=C2)CC(=O)O)O	VBMAXWAEPKPVTJ-UHFFFAOYSA-N	No	1.6	220.11	0
91004346	NA			C9H11FN6O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(CO)N=[N+]=[N-])O)F	KTOLOIKYVCHRJW-SFCRDCIYSA-N	No	-0.8	286.083	0
91092954	benzoxazolyl-alanine			C10H10N2O3	CC(C(=O)O)NC1=NC2=CC=CC=C2O1	VECWXPDIAKXKOA-LURJTMIESA-N	No	1.8	206.069	0
91070006	ZINC67957558			C38H43N5O9	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=C(C5=C(C(=C(N5)C=C1N2)C)C(=O)O)CC(=O)NC(CC(=O)O)C(=O)O)N4)CCC(=O)O)C)C)C=C)C	FYDQPOMCQYVQAK-BRXYURPTSA-N	No	3.7	713.306	0
91499999	NA			C11H18O	CCC(=C1CCC(C1=O)C)CC	SESVFQXNELTOFV-UHFFFAOYSA-N	No	3.3	166.136	0
91388262	NA			C20H25IN2O6	C1C2CC3CC1CC(C2)(C3)C(=O)OCC4C(CC(O4)N5C=C(C(=O)NC5=O)I)O	KTEIKTPIWSFUSZ-UBZQJUHUSA-N	No	1.6	516.076	0
91153677	SCHEMBL17938827			C21H20O11	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	DFIUUCDSSKATFP-YKCLCNASSA-N	No	0.8	448.101	0
91117029	NA			C11H21NO4	CC(=O)OCOC1CC(N(C1(C)C)O)(C)C	ZYPZGYMHUVJCDT-UHFFFAOYSA-N	No	1	231.147	0
91418560	AKOS027447349			C18H14F3N3O4S	CC1=CC=C(C=C1)C2=CC(=NN2C3=CC(=C(C=C3)S(=O)(=O)N)C(=O)O)C(F)(F)F	UMOINECDMVSRLQ-UHFFFAOYSA-N	No	2.9	425.066	0
91442429	NA			C29H40INO7	CC#CC(CN(C(=O)O)C12C(CCC3=CC(=O)CCC31C)C4CCC(C4(CC2O)C)(C(=O)CO)O)C(C)I	AHNGZVWZQWLOTP-ZOHGNGNESA-N	No	3.3	641.185	0
91101604	NA			C23H28N2O2S2	CCOC(=O)C1=CC=C(C=C1)NN(C=S)C2=CC3=C(C=C2)SC(CC3(C)C)(C)C	ODVDHVGGBNSGOC-UHFFFAOYSA-N	No	6.4	428.159	0
91367618	1-(3-Fluoro-4-hydroxy-5-mercaptomethyltetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione			C10H13FN2O4S	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CS)O)F	DGICAMRDPMRJEN-UHFFFAOYSA-N	No	-0.4	276.058	0
91045881	NA			C15H22O2	CCCCCCCC=CC1=C(C=CC(=C1)O)O	VHFDSJHAJNVMIN-UHFFFAOYSA-N	No	5.4	234.162	0
91420435	NA			C20H18O3	C1=CC=C2C(=C1)C=CC=C2COC(=O)CCC3=CC=C(C=C3)O	BVVNNGSEJVMOPV-UHFFFAOYSA-N	No	4.4	306.126	0
91227454	NA			C7H11N5O	CNC1NC2=NCCN=C2C(=O)N1	WVIQYTPRIMMFOQ-UHFFFAOYSA-N	No	-1.7	181.096	0
91275585	NA			C11H10O3	CC1=CC(=C(O1)C)C2=CC=CC(=O)O2	OBXZNFQSMCDWSX-UHFFFAOYSA-N	No	2.3	190.063	0
91091983	NA			C6H5N3O6	C1C=C(C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	QLDAFMWJWZCCLG-UHFFFAOYSA-N	No	0.8	215.018	0
91469411	NA			C26H32O14	C1=CC=C(C=C1)C=CC2=CC(=C(C(=C2O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O	VHWMAHYMACFOJK-QDBNVTOASA-N	No	-0.8	568.179	0
91071435	NA			C15H26N4O7	CC(CN1CCN(CCN(CC1)C(=O)O)C(=O)O)C(=O)CNCC(=O)O	SWJXGYYEDZLHMB-UHFFFAOYSA-N	No	-6	374.18	0
91332573	NA			C5H8O4S2	COC(=O)CC(C(=O)O)(S)S	NSTCJQZTKVQBIU-UHFFFAOYSA-N	No	0.2	195.986	0
91146304	NA			C20H20ClNO7	CC(CC1=CC2=C(C=C1)OC(O2)C(=O)OC(=O)O)NCC(C3=CC(=CC=C3)Cl)O	KEYJFXTXWGRDMM-LQNPISAESA-N	No	1	421.093	0
91081040	NA			C10H6FNO3	C1=CC=C2C(=C1)C(=C(C(=O)N2)F)C(=O)O	QNGSXKREGOHIMU-UHFFFAOYSA-N	No	0.9	207.033	0
91334842	NA			C17H26N4O4S	CC(C(=O)NC(CCCN)C(=O)N1CCCC1(C2=CSC=C2)C(=O)O)N	HMRLWCKZNRYVGN-PLQHRBFRSA-N	No	-2.6	382.167	0
91282063	SCHEMBL17749467			C17H18O3	CCCC(O)OC(=O)C1=CC=CC=C1C2=CC=CC=C2	GDOQSCXXDVSGBQ-UHFFFAOYSA-N	No	3.9	270.126	0
91292101	J3.523.303B			C10H17N5O2	CC(C(=O)NCC(=O)NCCC1=CN=CN1)N	LFAACFVVVUKLPZ-ZETCQYMHSA-N	No	-1.5	239.138	0
91275699	NA			C9H10O4S2	CC(CC(=O)C1=CC=CS1)S(=O)(=O)C=O	LGLDKBCWHCOZGE-UHFFFAOYSA-N	No	1.2	246.002	0
91035668	NA			C11H17NO2	CC(CC1=CC=C(C=C1)CC(O)O)N	XOQKUGQWCBDJRK-MRVPVSSYSA-N	No	0.7	195.126	0
91237426	NA			C11H19N3O5	CN1CN(C=C1CC(C(=O)O)N)CC(CC(=O)O)O	OBFMXGYJJFCJEA-GKAPJAKFSA-N	No	-3.8	273.132	0
91146404	SCHEMBL16654945			C19H30O3	CC12CCC(C(C1CCC3C2CCC4(C3CCC4=O)C)O)O	RFMKWBMPDNCUNR-FDEJRBFPSA-N	No	2.5	306.219	0
91371875	SCHEMBL18056719			C4H14N4	CNN(C)N(C)NC	VMYLATCJIAYYSU-UHFFFAOYSA-N	No	0	118.122	0
91386560	NA			C35H35F2N8O5S+	CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)C(NC)OC(=O)C)(C5=C(C=CC(=C5)F)F)O	CEKDADYEWMKHMH-VMLYYDEQSA-N	No	4.2	717.242	1
91235416	NA			C7H12O6	C(CC(C(=O)O)O)C(CC(=O)O)O	MREHQORCEIAQON-UHFFFAOYSA-N	No	-1.2	192.063	0
91110066	NA			C9H17NO3S	CCCCCCC(CC#N)S(=O)(=O)O	JQVJYKDAZMNXDY-UHFFFAOYSA-N	No	1.7	219.093	0
91446945	NA			C38H63N5O7S	CCCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C4(CCCCC4)C)NC(=O)NC5(CCCCC5)C6CCCS6(O)O	AZMCJMAXGQLCGD-UHFFFAOYSA-N	No	5.8	733.445	0
91156465	NA			C9H8FNO2	C1=CC=C(C=C1)C(ON=CC=O)F	ZDSPWPRDTOVEMT-UHFFFAOYSA-N	No	2.2	181.054	0
91312540	Naringenin 4'-O-beta-D-glucuronide		HMDB0041759	C21H20O11	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	DFIUUCDSSKATFP-DNPGXZAYSA-N	No	0.8	448.101	0
91151173	NA			C22H33NO	CCCCNC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	FSASUYCRSCVLGC-IOHZUATHSA-N	No	5.5	327.256	0
91264559	3,3'-diaminodiazobenzidine			C12H12N6	C1=CC(=C(C=C1C2=CC(=C(C=C2)N=[N+]=[N-])N)N)N	UKBAYAKZUXCFLA-UHFFFAOYSA-N	No	2.4	240.112	0
91196552	1036-49-3			C15H12O6	C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O	ZPVNWCMRCGXRJD-ZDUSSCGKSA-N	No	1.5	288.063	0
91439292	NA			C19H25FO3	CC12CC(C3C(C1CC(C2O)F)CCC4=C3C=CC(=C4)O)OC	HPWNWIGEGOPWMQ-NKVHSLIJSA-N	No	2.9	320.179	0
91127605	NA			C12H16N2O4	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)CO)N	ZUAZCXKDJOYYFC-JTQLQIEISA-N	No	-0.2	252.111	0
91081700	NA			C21H20O	C1CCC(=CC1)C(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3	DAYONJGRJQJWJP-UHFFFAOYSA-N	No	5.4	288.151	0
91079510	1,4-Dithia-7,10-diazacyclododecane-6,11-dicarboxylic acid			C10H18N2O4S2	C1CNC(CSCCSCC(N1)C(=O)O)C(=O)O	RQWSDWUXCQDLBL-UHFFFAOYSA-N	No	-4.9	294.071	0
91070994	NA			C10H21NO4S	CCCC(CCC)C(=O)OS(=O)(=O)CCN	DIHKVPYXDILXIT-UHFFFAOYSA-N	No	1.6	251.119	0
91409614	NA			C10H8O4S	CC(=O)OSC1=CC=CC(=C1C=O)C=O	MDLKQZDUOKQRQJ-UHFFFAOYSA-N	No	1	224.014	0
91230332	NA			C7H7ClN2O	C1=CC=NC(=C1)C(CN=O)Cl	NPDPXRMWIDXNQR-UHFFFAOYSA-N	No	0.7	170.025	0
91353244	NA			C23H18O10	CC(=O)C1=C(C=C2C(=C1OC(=O)C)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)C(=O)C)OC(=O)C	AVEKJZBTZJKSIT-UHFFFAOYSA-N	No	1.6	454.09	0
91028611	NA			C28H20N2O5	COC1=C2C(=C(C3=C1C=CO3)OC)OC=C(C2=O)C4=NC(=C(N4)C5=CC=CC=C5)C6=CC=CC=C6	MUHUYSSJGJMXTP-UHFFFAOYSA-N	No	5	464.137	0
91042563	NA			C32H52O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(C(=O)CCCC=O)O)C)C	LTUVSDPROPXYEN-MZDLTEENSA-N	No	7.8	484.392	0
91475134	NA			C28H44O3	CC(C)C(C)(C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	ODZFJAXAEXQSKL-VYKITCCZSA-N	No	5.1	428.329	0
91167859	NA			C10H16N4O	C1=CC=NC(=C1)C(=O)NCCNCCN	ZOBMZWTVNNZXNA-UHFFFAOYSA-N	No	-1.4	208.132	0
91419811	NA			C7H16N6OS	CN(C)C(=NC(=NC(=O)C(CS)N)N)N	YNWYYPMOLVSUJZ-BYPYZUCNSA-N	No	-1.3	232.111	0
91140690	NA			C38H62O4	CC12CCC(CC1CCC3C2CCC4(C3CCC4(C5CC(CC6C5(C7CCC8(C(C7CC6)CCC8O)C)C)O)O)C)O	OOOYCIKQXQVPFZ-FMKRMFLMSA-N	No	7.9	582.465	0
91411508	NA			C20H13NO4	C1=CC=C(C=C1)C2=C(C(=O)C(=O)C(C2=O)O)C3=CC4=CC=CC=C4N3	HJDRPUOWQOKNSR-UHFFFAOYSA-N	No	2.4	331.084	0
91406497	NA			C23H42O8	CCCCCCCCCCCCCCC1(CO1)C(=O)OC(C=O)C(C(C(CO)O)O)O	BAWWYXMQWXUKOE-XSTWHKTJSA-N	No	3.9	446.288	0
91377940	NA			C6H10O4	C(C=O)C(CC(=O)O)CO	RAZMGTPZOWFVRS-UHFFFAOYSA-N	No	-1.3	146.058	0
91248359	dihydroxy-trimethoxyflavone			C18H16O7	COC1=C(C(=C(C2=C1C(=O)C(=C(O2)C3=CC=CC=C3)OC)O)O)OC	IJWKJYGJENPJBY-UHFFFAOYSA-N	No	2.6	344.09	0
91388495	NA			C16H18N2O4S	CC(C)(C(C(=O)O)NC=C1C(=O)OC(=CC2=CC=CC=C2)N1)S	TXKPBBHKHPGOKU-ZDUSSCGKSA-N	No	3.5	334.099	0
91371096	NA			C15H28	CC1CCC(CCC(C=CC1)C)C(C)C	IQSPYJZCWMAJLU-QLFBSQMISA-N	No	6.3	208.219	0
91282464	NA			C6H12N2O4	C(CC(=O)O)C(CC(=O)O)NN	ZNJZTPHAICXYQB-UHFFFAOYSA-N	No	-6.1	176.08	0
91342059	NA			C11H15NO2	CC(CCC1=C2C(=CC=C1)OCO2)N	QJIHGYBGVQLKDR-UHFFFAOYSA-N	No	1.8	193.11	0
91227820	3,4,5,6-Tetrahydro-3-chloropyridine			C5H8ClN	C1CC(C=NC1)Cl	ANUAHSJSXQESSV-UHFFFAOYSA-N	No	0.8	117.035	0
91312620	NA			C12H24N2O7	C(CCC(=O)OCC(=O)C(C(C(CO)O)O)O)CC(N)N	POZSTLRQXKJZRV-NZXMKCKXSA-N	No	-3.4	308.158	0
91302103	NA			C15H26O3	C(CCCCCC(=O)CCC=O)CCCCC=O	AODRRLPFIVCIOU-UHFFFAOYSA-N	No	2.6	254.188	0
91162234	NA			C25H20N6O2	CC1=CC=CC(=N1)C2=C(N=C(N2)CC3=CC=CC(=C3)C(=O)N)C4=CC5=C(C=C4)N=CC(=O)N5	FKDQBLWEVLQBML-UHFFFAOYSA-N	No	2.4	436.165	0
91235842	NA			C9H15F3NO3S+	C[N+]1(CCCCC1C=C)OS(=O)(=O)C(F)(F)F	XCLAEDCUVYPEKS-UHFFFAOYSA-N	No	2.6	274.072	1
91383739	NA			C57H100O6	CCCCCCCCC=CCCCCCCCC(=O)C(C(=O)CCCCCCCC=CCC=CCCCCC)(C(CO)(C(=O)CCCCCCCC=CCC=CCCCCC)O)O	LDVFZUCONZDHTF-UHFFFAOYSA-N	No	18.4	880.752	0
91164880	NA			C18H17N3O4S	CN(C(=O)N)OS(=O)(=O)C1=CC=CC2=C1C(=CC=C2)NC3=CC=CC=C3	OCRZQZPGCLLMRN-UHFFFAOYSA-N	No	3.1	371.094	0
91043899	NA			C12H14N2O5S	CC(=O)NC(CC1=CC=CC=C1[N+](=O)[O-])(CS)C(=O)O	JJZKUDUFJRDKOE-LBPRGKRZSA-N	No	1.1	298.062	0
91138591	NA			C49H86O3	CCCCCCCCC1CCCC1CCCCCCC(=O)OC2=C(C(=C3C(=C2C)CCC(O3)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C	ZBBCKPWJPBFSEN-XFZUUYTKSA-N	No	19.5	722.658	0
91278981	NA			C9H10O7S	C1C(C=CC(=O)C1OS(=O)(=O)O)C=CC(=O)O	OLSZOXBICWOEMR-UHFFFAOYSA-N	No	-0.3	262.015	0
91460212	NA			C9H11N3O6	CC(CC1=CC(=C(C=C1)OO[N+](=O)[O-])[N+](=O)[O-])N	KHJPZJIKWGYVSU-ZCFIWIBFSA-N	No	1.9	257.065	0
91286861	NA			C18H26FN3O6	CC(C)C(C(=O)C1C(C(C(O1)N2C=CC(=NC2=O)N)(C)F)(C(=O)C(C)C)O)O	JJDKNWLCIZCMHG-CIXCNJNLSA-N	No	0.3	399.181	0
91044940	NA			C22H39NO4	C(CCCC=CCCCCCO)CCCC=CCCCC(=O)NCC(=O)O	YMORNHKJBUFZDD-UHFFFAOYSA-N	No	5.2	381.288	0
91103130	NA			C8H10N2O13P4	C1=CC2=C(C=CN=N2)C(=C1)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	YNZZNPRIDWGKEO-UHFFFAOYSA-N	No	-3.8	465.913	0
91489889	NA			C24H16Cl2O7	CC(=O)OC1=CC2=C(C=C1)C3(C4C=CC=C(C4(C(=O)O3)Cl)Cl)C5=C(O2)C=C(C=C5)OC(=O)C	LXLMDQFUFPFSRF-UHFFFAOYSA-N	No	4.3	486.027	0
91267155	ZINC118913289			C21H34O5	CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O	AODPIQQILQLWGS-KJMZVMDWSA-N	No	2.5	366.241	0
91372588	NA			C31H39IN2O7	C1C2CC3CC1CC(C2)(C3)C(=O)OCC4C(CC(O4)N5C=C(C(=O)NC5=O)I)OC(=O)C67CC8CC(C6)CC(C8)C7	NKGHGYJREGZFBM-DQPMTKDPSA-N	No	4.8	678.18	0
91058175	NA			C29H41N9O6	C1=CC=C(C=C1)CC(C(=O)CNCCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)N=C(N)N	IMGWFCOFQGOQAL-VABKMULXSA-N	No	-3.1	611.318	0
91208869	NA			C30H24O13	CC(=O)OCOC(=O)C1=CC2=C(C=C1)C3(C4=CC(=C(C=C4OC5=CC(=C(C=C53)CCC(=O)O)O)O)CCC(=O)O)OC2=O	ZSLMOFNOCRHAMQ-UHFFFAOYSA-N	No	2.8	592.122	0
91481648	NA			C10H14N2O9	C1=C(N(C(=O)NC1=O)OC2C(C(C(C(O2)CO)O)O)O)O	AUWJAJTZSOXTNW-KLBLGVEZSA-N	No	-3	306.07	0
91093687	SCHEMBL17938833		HMDB0128194	C23H20O10	COC1=C(C=CC(=C1)C2C(CC3=C(C=C(C=C3O2)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O	JDPFQZAPBUSCTR-UHFFFAOYSA-N	No	1.9	456.106	0
91030981	NA			C13H10O4	C1=CC=C(C(=C1)C2=CC(=CC(=C2)O)O)C(=O)O	GSQFSOBXWFMRSP-UHFFFAOYSA-N	No	2.2	230.058	0
91219147	NA			C33H45Cl2NO5	CC12CCC(C(C1CC(=O)C3C2CCC4(C3CCC4=O)C)C(CCC5=CC=CC=C5)(C(=O)O)N(CCCl)CCCl)O	IFHFCYFPAXVPAG-IGOCTAJUSA-N	No	2.8	605.267	0
91247472	NA			C14H18O4	CC1=C(C=C2CCC(OC2=C1C)CCC(=O)O)O	NPZCGALYUPILIR-UHFFFAOYSA-N	No	2.6	250.121	0
91087067	NA			C19H40O2Si	C[Si](C)(C)CCCCCCCCCCCCCCCC(=O)O	LBHCJVCSIBJIFQ-UHFFFAOYSA-N	No	NA	328.28	0
91367528	NA			C16H22N3+	C[N+]1(C2=CC=CC=C2C=N1)C3CC4CCCC(C3)N4	FXZOHQVCHKVEKI-WWMCIYDGSA-N	No	2.4	256.181	1
91419437	NA			C3H7N3O2	C1CNC(N1)ON=O	LFTRYAZSIWDUIL-UHFFFAOYSA-N	No	-0.8	117.054	0
91440761	NA			C9H10N2	C1C=NC(C2=CC=CC=C21)N	KXVBGZNPQBBCCB-UHFFFAOYSA-N	No	0.2	146.084	0
91064226	NA			C6H11NO	CCC1C(=O)CCN1	SEMLMBCSWHCHHS-RXMQYKEDSA-N	No	0.3	113.084	0
91309906	NA			C13H17N9	C1=C2C(=C(C(=C(C2=NC3=C1C(=C(C(=C3N)N)N)N)N)N)N)N	OAOMMMVMPIWKGM-UHFFFAOYSA-N	No	-1.9	299.161	0
91320808	NA			C9H14O	CC1CC(=C(C)C)C(=O)C1	YSTSUGYUJVOIBH-UHFFFAOYSA-N	No	2.3	138.104	0
91219179	NA			C10H14BrNO2	CC(CC1=CC(=C(C=C1OC)Br)O)N	RPIHLAOBUJIMLF-ZCFIWIBFSA-N	No	2.3	259.021	0
91042955	NA			C11H10O6	CC(=O)OC(C1=CC=CC=C1)(C(=O)C(=O)O)O	LNFKNXVXGLCVDF-UHFFFAOYSA-N	No	0.5	238.048	0
91189566	NA			C14H17IN2O	CCCC(=O)NCCC1=C(NC2=CC=CC=C21)I	ZDUZQGUJBUYAER-UHFFFAOYSA-N	No	3.1	356.039	0
91307014	NA			C26H42NO6+	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)OCC[N+](C)(C)C	NVTPCMNLQFMINO-VAQBQKGASA-N	No	1.2	464.301	1
91097444	NA			C10H14N5O9P	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N(C2=O)OP(=O)(O)O)N	WGUYMQSIGSFQEZ-VKJDSPIKSA-N	No	-3.3	379.053	0
91226552	NA			C13H12O6	CC(=O)OC(=CC1=CC2=C(C=C1)OCO2)C(=O)OC	NRYHERKQEXZKIN-UHFFFAOYSA-N	No	2	264.063	0
91477851	NA			C26H19N	C1=CC=C(C=C1)CC2=NC(=CC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54	ZBQDKKIBMHGIJA-UHFFFAOYSA-N	No	7	345.152	0
91023621	VHNVOAVIDBRLFO-KEKNWZKVSA-N			C25H29IN4O3	CCCC(C(=O)C=[N+]=[N-])NC(=O)C(CC(C)C)NC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)I	VHNVOAVIDBRLFO-KEKNWZKVSA-N	No	5.6	560.128	0
91458541	NA			C17H14INO4	CC1=C(C=C(C=C1)C2C3C(=NC4=C2C(=O)OC4)COCC3=O)I	SZMSGVPAMCIMRJ-GICMACPYSA-N	No	1.9	422.997	0
91106922	NA			C28H51O4P	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OP(=O)(O)O)C)C	PAAJUWRXDGHNSC-HLHQHZKVSA-N	No	8.5	482.352	0
91399579	NA			C9H14N2O6S	C(CC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)O	VZOCKYOFGQKLKN-YFKPBYRVSA-N	No	-1.8	278.057	0
91148394	NA			C20H30O5	CCCCC(CC)COC(=O)C=CC1=CC(=C(C=C1OC)OC)OC	XFMQYWFVMBRSGO-UHFFFAOYSA-N	No	5.2	350.209	0
91104840	NA			C40H69NO12	CCC1C(C(=O)C(=C2C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)C)C)C)(C)OC	IASUJZYNNQBJGS-GPFLJOAGSA-N	No	4.4	755.482	0
91034419	NA			C5H4O4	C1=CC1OC(=O)OC=O	VIKLRIHGEURVBN-UHFFFAOYSA-N	No	0.7	128.011	0
91022297	NA			C13H16O8	CC1=C(C(=CC=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)O	DKYFSHXUQJMFSU-NJMOVEGISA-N	No	0	300.085	0
91407281	NA			C20H19N3O4	C1=CC2=C(C=C1O)C(=CN2)CCNC(C3=CNC4=C3C=C(C=C4)O)C(=O)O	ODCLQZZYMXJXCS-UHFFFAOYSA-N	No	0.3	365.138	0
91458642	NA			C10H10N4O	CC1=CC=CC=C1C2=NNN=C2C(=O)N	AHZVOLCUPZDTFC-UHFFFAOYSA-N	No	0.8	202.085	0
91201714	NA			C25H30O7	CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C5=C(C=CC(=C5C34C)O)O)O	VXFRBWDFTKEHKZ-JVBLMCFISA-N	No	2.6	442.199	0
91451888	NA			C40H54O8	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)C5CC(=O)C=C6C5(C7C(CC6)C8CCC(C8(CC7=O)C)O)C	UNVJEVHHLOBUOX-KCGKMWEHSA-N	No	3	662.382	0
91266728	NA			C5H12O14P3+	C(C(C(=O)C(=O)C(O)[P+](O)(O)O)OP(=O)(O)OP(=O)(O)O)O	FTJZPECDYGNCOA-SZSCBOSDSA-O	No	-6.2	388.944	1
91211974	NA			C5H6N2OS	CN1C=CN(C1=S)C=O	YGLLHLIVQLBZDS-UHFFFAOYSA-N	No	-0.1	142.02	0
91388890	NA			C12H16FNO3	C1=CC(=C(C=C1O)CCCF)CC(C(=O)O)N	GPRMGEFPAFOBPD-NSHDSACASA-N	No	-0.8	241.111	0
91305556	N-Octanoylvanillamide			C16H23NO4	CCCCCCCC(=O)NC(=O)C1=CC(=C(C=C1)O)OC	IDNDEUQGCQFFDZ-UHFFFAOYSA-N	No	4	293.163	0
91326771	formyl-methionyl-phenyl-alanine			C15H20N2O4S	CC(C(=O)O)N(C1=CC=CC=C1)C(=O)C(CCSC)NC=O	AAMNSSKXRJZTIT-AAEUAGOBSA-N	No	1.7	324.114	0
91017653	NA			C3H5NO5S	C(C#N)C(O)OS(=O)(=O)O	ICYBIDVELCXJJJ-UHFFFAOYSA-N	No	-1.7	166.989	0
91439857	NA			C16H21N3O5	C1=CC=NC(=C1)CN(CCCCCN)C(C=O)(C=O)C(=O)OC=O	ZCMPRLBDTHKKFO-UHFFFAOYSA-N	No	-0.2	335.148	0
91446461	NA			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4=C5C3(C(O4)CC(C5)O)C)C	IDFMNRBRVBJPJH-XLKABYTESA-N	No	7.7	400.334	0
91067689	NA			C5H6Cl3NO3S	C(=C(C(=O)O)N)S(=O)C(C(Cl)Cl)Cl	PJOPBGHFSNNIKI-UHFFFAOYSA-N	No	1.2	264.913	0
91309385	NA			C21H28O5	CC12CC(C3C(C1CCC2C(=O)CO)CCC4=CC(=O)C(=O)CC34C)O	VJIXVWMCHRMNQY-HCICYQRTSA-N	No	1.1	360.194	0
91357043	NA			C10H18ClN	C1CCC2(CCNCC2)C(C1)Cl	KYWDNJMBGOLLKX-UHFFFAOYSA-N	No	2.4	187.113	0
91330155	NA			C13H28N2O	CCC1(C(N(C(N1O)(CC)CC)C)C)CC	MHCLRQFXCLKYAH-UHFFFAOYSA-N	No	3.5	228.22	0
91050087	NA			C42H60O10	CC12CCC(=O)CC1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)C5CC(=O)C=C6C5(C7C(CC6)C8CCC(C8(CC7O)C)(C(=O)CO)O)C	QANLLPHMETWZEE-QMUGFDGWSA-N	No	3.2	724.419	0
91241461	2,5-Dimethyl-4-(propylthio)phenethylamine			C13H21NS	CCCSC1=C(C=C(C(=C1)C)CCN)C	GJZNIIAXGHNUAI-UHFFFAOYSA-N	No	3.4	223.139	0
91218880	SCHEMBL18398810			C31H36ClN3O3S	CC1=CC=CC(=C1N)C(=O)N2CCC(CC2)N3CCC(CC3)CC4=CC=CC=C4S(=O)(=O)C5=CC(=CC=C5)Cl	HFDBXOCDLVLRPL-UHFFFAOYSA-N	No	6.3	565.217	0
91040137	NA			C18H30O4	CCCCCC1C(O1)CCC(=O)CCCCCC=CC(=O)O	PSSQXFYUVUASTM-IRXDYDNUSA-N	No	4	310.214	0
91192506	NA			C27H35N5O8	CN(C)CC(=O)NC1=C(C2=C(CC3CC4C(C(=O)C(C(=O)C4(C(=O)C3C2=O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	DFCAPTXOQAASNG-SDHJBBJMSA-N	No	0.7	557.249	0
91464143	NA			C5H7N5O2	CN1C(=NN=N1)N2CCOC2=O	GGMJAEMOHSYIMW-UHFFFAOYSA-N	No	-0.6	169.06	0
91063005	NA			C7H6O6S	C1OC2=C(O1)C=C(C=C2)OS(=O)(=O)O	IMWVUYDUSBOYJS-UHFFFAOYSA-N	No	0.6	217.989	0
91013474	NA			CH9N4O3P	C(N)(N)(N)P(=O)(O)ON	RBWBIGBPRDAZAC-UHFFFAOYSA-N	No	-6.7	156.041	0
91120415	NA			C30H48O3	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C	JCGXIYQLRYPHDG-FKIQNDRSSA-N	No	6.5	456.36	0
91067199	NA			C8H9N5O3	C1=NC2=C(N1)C(=NC(=N2)N)OCCC(=O)O	HBPYMAUKXRVZRH-UHFFFAOYSA-N	No	-0.8	223.071	0
91213618	NA			C15H27N3O6S	CCCC(C)OC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N	ZHDCTCGWFXFMHV-UHFFFAOYSA-N	No	-2.5	377.162	0
91048702	NA			C31H50O3	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)(C(=O)O)O)C)C	XTJQPCGVPCQPOY-OTYXDYFOSA-N	No	9.3	470.376	0
91149177	NA			C22H31N5O10	C1CN(CCN(CCN1CC(CC2=CC=C(C=C2)[N+](=O)[O-])NC(C(=O)O)C(=O)O)CC(=O)O)CC(=O)O	DEIIYYLFNCRPQY-UHFFFAOYSA-N	No	-9	525.207	0
91477293	NA			C9H9NO5	C1=C(C(=CC(=C1O)O)O)C=C(C(=O)O)N	OAKSDCWUKCVWSU-UHFFFAOYSA-N	No	0.3	211.048	0
91415537	NA			C4H12N4O2	C(CCN(NO)N=O)CN	DSYSDJMKJXPCPW-UHFFFAOYSA-N	No	-0.8	148.096	0
91082189	NA			C9H18Cl2	CC(CC(Cl)Cl)CC(C)(C)C	FGRNQIDZCIGUGB-UHFFFAOYSA-N	No	5	196.079	0
91301569	NA			C30H52O2	CCC(C1CC(CC2=CCC3C4CCC(C4(CCC3C12C)C)C(C)CCCC(C)C)O)O	GRWXTRLGCGEPDK-VGKCJEDHSA-N	No	8.7	444.397	0
91018520	NA			C23H35NO9	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O[N+](=O)[O-])O)O)O	GNRWUPAWYAMXJQ-PZAWKZKUSA-N	No	2.1	469.231	0
91435651	NA			C7H12FNO	C1CC(CCC1C(=O)N)F	QDJADKFXNDYKMM-UHFFFAOYSA-N	No	0.7	145.09	0
91023204	NA			C21H22O11	C1C(OC2=CC(=C(C(=C2C1=O)O)C3C(C(C(C(O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O	FNJRUYGFVNGXTL-CNBRZZSGSA-N	No	-0.4	450.116	0
91415209	NA			C8H16N2O3	CC(C)C(C(=O)C(C)N)(C(=O)O)N	ZQWKHHUBHGYTPK-YLWLKBPMSA-N	No	-2.8	188.116	0
91377396	NA			C32H30N4O3	C1COC(CN1CC2=CC=C(C=C2)C3=CC=NC=C3)(CCN4C(=O)C5=CC=CC=C5NC4=O)C6=CC=CC=C6	BFVJJWAFPFYQHI-UHFFFAOYSA-N	No	4	518.232	0
91279997	NA			C21H31BrO2	CC(=O)C1CCC2C1(CCC3C2(CC=C4C3(CCC(C4)O)C)Br)C	JJRZBXLLGFKSGN-UHFFFAOYSA-N	No	4.1	394.151	0
91169515	NA			C49H88N2O10	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)C(CCCCN)N(CC(=O)O)CC(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC	NSZVPFOCJRAQFH-WARULYAYSA-N	No	9.8	864.644	0
91085521	NA			C19H28O3	CC12CCC3C(C1CCC2=O)CC(C4=CC(CCC34C)O)O	HPSYAPKUNHFUQZ-ZTVBJOJOSA-N	No	1.8	304.204	0
91023796	NA			C22H34O3	CCC(C1CC2(C3CCC4(C(C3CCC2=CC1=O)CCC4O)C)C)O	GDLYUNCEESAIDZ-LLXCLGEZSA-N	No	4.2	346.251	0
91379805	NA			C17H15BrFNOS	C1CC2=C(C(C3C(=N2)CCS3)C4=CC(=C(C=C4)F)Br)C(=O)C1	QYLQWFHGXFSOAA-MYJWUSKBSA-N	No	3.1	379.004	0
91200971	NA			C17H26N2O2	CC(C)N(CCC1=CN(C2=C1C=C(C=C2)OC)O)C(C)C	NNCPWWDHMQJFJK-UHFFFAOYSA-N	No	3.9	290.199	0
91150879	NA			C21H24N2O10S2	CC(=O)NC1C(C(C(OC1OC2=C(C=C(C=C2)C=C3C(=O)N(C(=S)S3)CC(=O)O)OC)CO)O)O	WHCSOTHUQKAPFE-QTUIHCGYSA-N	No	0.4	528.087	0
91024285	NA			C42H58O7	CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CC(C34C)C56CCC7(C(C5CCC8=CC(=O)CCC68C)CCC7(C(=O)CO)O)C)C)O	DFGJRSBFCALHLT-HGGTWZHESA-N	No	5.2	674.418	0
91222872	NA			C15H9BF2N4	B1=NN=C2C1=C(C3=CC=C(C3=C2F)F)C4=CC(=C(C=C4)N)N	VGCWVGFQAIAPEP-UHFFFAOYSA-N	No	NA	294.089	0
91271201	NA			C13H27NO4S	CCCC(CCC)C(=O)OS(=O)(=O)CCNC(C)C	FDAUYAPNRZLCTJ-UHFFFAOYSA-N	No	2.9	293.166	0
91401924	NA			C13H10O6	C1=CC(=C(C=C1C2=C(C=CC(=C2O)O)C(=O)O)O)O	UAMAENOZVWRQMN-UHFFFAOYSA-N	No	1.7	262.048	0
91393325	NA			C10H19N3O3	C(CCC(=O)NCC=O)CCNC(=O)CN	QEHPYRFQKCCEGA-UHFFFAOYSA-N	No	-1.5	229.143	0
91199452	NA			C9H9N3O6	C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])ON=O	DPJRCJFDDVURFG-LURJTMIESA-N	No	-1.9	255.049	0
91395940	NA			C10H12N4O5S	C1=C2C(=NC=N1)N(C(=O)S2)C3C(C(C(O3)C(N)O)O)O	VOUAVLLVMXDKCD-XKVYCFSNSA-N	No	-1.8	300.053	0
91328923	NA			C14H9NO3	CC(=O)C1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2	JPUAGQFLSCXOPX-UHFFFAOYSA-N	No	1.2	239.058	0
91465338	NA			C19H22N2O5	CCCC(C(=O)N)N(C(=O)C1=CC(=C(C=C1C)OC2=CC=CC=C2)O)O	QIRYQKLMNTZMTF-HNNXBMFYSA-N	No	2.7	358.153	0
91347541	NA			C16H24O7	CC1=CCC(CC1OC2C(C(C(C(O2)C(=O)O)O)O)O)C(=C)C	BVXOWZPSSZQRID-WVECWCFOSA-N	No	0.7	328.152	0
91109778	NA			C10H13N3	CCCCC1=NC2=CC=NN2C=C1	AEELGNFHWGJDHG-UHFFFAOYSA-N	No	2.1	175.111	0
91193356	NA			C9H14O2	CC(=C1CC(CC1=O)(C)O)C	UMAZUJJXKAVNRV-UHFFFAOYSA-N	No	1	154.099	0
91163719	NA			C10H13N3O	CCCCC1=NC2=CC=NN2C=C1O	XSGCGACFZGXZBU-UHFFFAOYSA-N	No	1.7	191.106	0
91424704	NA			C20H18F3N3O	C1C(CN(C1C#N)C(=O)C(CC2=CC=C(C=C2)F)NC3=CC=C(C=C3)F)F	QLQUKDAZQYPSDA-KVZIAJEVSA-N	No	4	373.14	0
91354855	3-[2-[4-(3-chloro-2-methylphenylmethyl)-1-piperazinyl]-ethyl]-5,6-dimethoxy-1-(4-imidazolyl methyl)-1h-indazole			C27H33ClN6O2	CC1=C(C=CC=C1Cl)CN2CCN(CC2)CCC3=NN(C4=CC(=C(C=C43)OC)OC)CC5=CN=CN5	LNVCRXKNNGOBMX-UHFFFAOYSA-N	No	3.9	508.235	0
91442981	NA			C24H16F2N2O7	CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C(=C(C(=C5N)N)F)F)C(=O)O3	QOLZKORFDPNLON-UHFFFAOYSA-N	No	2.5	482.093	0
91167098	1,4-dihydropyrano[2,3-c]pyrazole			C6H6N2O	C1C=COC2=C1C=NN2	HZKPKAKLGRSCJS-UHFFFAOYSA-N	No	0.9	122.048	0
91296436	NA			C5H7Cl2NO3S	C(C(S(=O)C=C(C(=O)O)N)Cl)Cl	SXHGTIMPFZQDHN-UHFFFAOYSA-N	No	0.5	230.952	0
91482804	4',6,7,8-Tetrahydroxyisoflavone		HMDB0132872	C15H10O6	C1=CC(=CC=C1C2=COC3=C(C(=C(C=C3C2=O)O)O)O)O	CDRYROJFUGYDQH-UHFFFAOYSA-N	No	1.8	286.048	0
91195434	NA			C27H23N5O3	CC1=C(C=C2C=CC3=C4C2=C1C=CC4=CC=C3)NC5=NC=NC6=C5N=CN6C7CC(C(O7)CO)O	PJOSOEBFFUIHQN-BHDDXSALSA-N	No	4.8	465.18	0
91419268	NA			C31H30Cl2N6O6S	C1CC(C1)NC2CC(N(C2)S(=O)(=O)C3=CC=CC(=C3)C#N)C(=O)NC(CC4=CC=C(C=C4)NC(=O)C5=C(C=NC=C5Cl)Cl)C(=O)O	USYYNLPEWBGIMJ-ILRLXPBVSA-N	No	1.2	684.132	0
91389767	NA			C25H29BF2N4O4	B1(C2=C(C3=C(C(=C(C3=C(C2N(N1C(=O)OCC)C)F)C)C(=O)OCC)C)C4=C(C(=C(C=C4)N)N)F)C	BSCYVRHPYBNIAA-UHFFFAOYSA-N	No	NA	498.225	0
91084484	NA			C40H69N3O5S	CC1C(C(C(C(O1)CC(=NCCCCN(C=O)OC23CCC4C5CCC(C5(CCC4C2(CC=CC3)C)C)C(C)CCCC(C)C)N)S)O)O	IRPGHRIIADISKH-XUTMDLCYSA-N	No	8	703.496	0
91417735	NA			C10H16O4S2	C1CCC(CC1)OC(=O)CC(C(=O)O)(S)S	QJKFPVWQPYVQDE-UHFFFAOYSA-N	No	2	264.049	0
91014122	NA			C38H70O4	CCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC(=O)O)C(=O)O	IIBNFFBWFKGAQH-UHFFFAOYSA-N	No	15.2	590.527	0
91168747	NA			C29H38IN3O5	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)NC(=NCC5=CC(=CC=C5)I)N	ZXRLNBDDOYRUEO-UITJLXAYSA-N	No	2.5	635.186	0
91245852	NA			C17H19N3O2	CCCCC=NC1=C(NC(=C1C2=CNC3=CC=CC=C32)O)O	KSMLLTLHVDLIHY-UHFFFAOYSA-N	No	3.4	297.148	0
91030603	NA			C19H26N2O7	CC(C(C(C(C(=O)C1=C(C=C2C(=C1)NC=C2CCNC(=O)C)OC)O)O)O)O	WPNITCPFCMKPGO-VBHACAKJSA-N	No	-0.8	394.174	0
91038009	NA			C12H30N4O3P+	CC(CCO[P+](=O)OCCC(C)NCCN)NCCN	DEEZKTWNFYNNSD-UHFFFAOYSA-N	No	-1.2	309.206	1
91152061	NA			C32H24	C1=CC=C(C=C1)CC2=C(C3=CC4=CC=CC=C4C=C3C5=CC=CC=C52)CC6=CC=CC=C6	VWFPEVHMTQYFNI-UHFFFAOYSA-N	No	9.2	408.188	0
91218775	NA			C12H15NO2	C1C2=C(C=C(C=C2)CCCCN)C(=O)O1	SXDMEWTXVQWJJA-UHFFFAOYSA-N	No	0.8	205.11	0
91312114	NA			C47H76O7	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC(=O)CC(C)C5CCC6C5(CCC7C6C(CC8C7(CCC(C8)O)C)O)C)C)O)C	IHMWBZONCGYGSY-SZWBUOBLSA-N	No	10.3	752.559	0
91434857	mono(2-ethyl-5-oxyhexyl)phthalate			C24H38O6	CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCC(C)O	JDNTVNFMNSDNLV-UHFFFAOYSA-N	No	4.4	422.267	0
91413311	NA			C27H43N9O11S2	CCC(C)C(C(=O)NC(CS)C(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CN=CN1)NC(=O)C(CS)N	DOUQJHWZRPIYHS-VHEVSRSLSA-N	No	-5.9	733.252	0
91071433	NA			C9H7NOS	C1C2=CC=CC=C2SC(=O)C=N1	RXAGTQMTKASQBM-UHFFFAOYSA-N	No	1.8	177.025	0
91282925	NA			C12H18N2O5S	C1C2C(C(S1)CCCC(C(=O)O)OCC=O)NC(=O)N2	HOVWWEPNWAGFQN-HFXXUHSDSA-N	No	-0.2	302.094	0
91484069	NA			C9H14O2	CC1CC(C(=O)C1)C(C)C=O	JWXZYFPRQRXBRC-UHFFFAOYSA-N	No	0.9	154.099	0
91205975	NA			C19H28N6O4	CC(C)NC(=O)C1CCCN1C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3	ICSAIJBFGWCHKF-KKUMJFAQSA-N	No	-1.3	404.217	0
91494143	NA			C24H24Cl2N2O2	CC(C1CCCC1)C(=O)NC2=C(C(=C(C=C2)Cl)COC3=CC=CC4=C3C=CN=C4)Cl	JUODMEAQIFKCSJ-UHFFFAOYSA-N	No	6.7	442.121	0
91335126	NA			C30H60S	CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C=S	XUKNCIPNBKFOIE-UHFFFAOYSA-N	No	15.1	452.442	0
91202877	NA			C5H11NO2S2	CC(C)(C)OC(=O)N(S)S	XJRHMWGWQDDDRS-UHFFFAOYSA-N	No	2.1	181.023	0
91462775	n-(2,6-dihydroxybenzoyl) tyramine			C15H15NO4	C1=CC(=C(C(=C1)O)C(=O)NCCC2=CC=C(C=C2)O)O	XCEBXFYUJXNFHP-UHFFFAOYSA-N	No	3.2	273.1	0
91066730	NA			C7H15O10P	C(C(C(C(C(C(C=O)OP(=O)(O)O)O)O)O)O)O	ZUCXDAZHYVCZNE-UHFFFAOYSA-N	No	-5.1	290.04	0
91158462	NA			C12H12N2O7	C1=CC(=C(C=C1CC(C(=O)O)NC(C=O)C=O)[N+](=O)[O-])O	ITCNTEWOXIPRTL-VIFPVBQESA-N	No	-1.6	296.064	0
91477093	NA			C17H11N5O2	C1=CC=NC(=C1)C(=O)C2=C3N=CC=C(N3N=C2)C4=CC=[N+](C=C4)[O-]	ZQKKMNKUNMMRQV-UHFFFAOYSA-N	No	0.5	317.091	0
91054722	NA			C9H13N5O3	CC1=NC=C(C(=C1O)CO)C(=O)NN=C(N)N	VNABJKXMOHRQJT-UHFFFAOYSA-N	No	-1.3	239.102	0
91162435	NA			C31H56O	CC(CCCC(C)(C)OC)C1CCC2(C1CCC3C2(CCC4C3(CCCC4(C)C)C)C)C	XBPRFTVSBBHLOY-XCVKNJGWSA-N	No	10.9	444.433	0
91480344	NA			C28H43NO6	CC(CCC(=O)ON1C(=CC=C1O)O)C2CCC3C2(C(CC4C3CCC5C4(CCC(C5)O)C)O)C	COJYTJXQBGZBSL-CNZWOIIDSA-N	No	5.9	489.309	0
91003658	NA			C14H23N4O6+3	C1C[N+](=CC(=O)O)CC[N+](=CC(=O)O)CC[N+](=CC(=O)O)CCN1	PGVXRBKWNDFHQA-UHFFFAOYSA-Q	No	-5.1	343.162	3
91254508	NA			C30H46O3	CCCCCCCCC=CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	UKXTYROVWMZNKE-CNQKSJKFSA-N	No	8.4	454.345	0
91480932	NA			C34H53N7O11	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(C(C)O)N	IPORGGKTIQNCSY-UCSHBLHDSA-N	No	-3.1	735.38	0
91274413	NA			C20H26N8O4	CC(C)CN1C2=C(C(=O)N(C1=O)C)N=CN2N3C=NC4=C3N(C(=O)N(C4=O)C)CC(C)C	VEQHAROUXJEKIV-UHFFFAOYSA-N	No	2	442.208	0
91414906	NA			C55H100O6	CCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCC=CCCCCCCCC)(C(CO)(C(=O)CCCCCCCC=CCC=CCCCCC)O)O	IYHXSXPACLXPHO-UHFFFAOYSA-N	No	18.9	856.752	0
91277953	NA			C25H25Cl2N7O2	CCNC1(CCN(C(C1)N)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)O	CUBCMJFOGAWRNH-UHFFFAOYSA-N	No	1.9	525.145	0
91139136	NA			C8H14N2O5S	CC(=O)NC(CSCC(C(=O)N)O)C(=O)O	GFVUOIIZUCFXSF-WDSKDSINSA-N	No	-1.9	250.062	0
91001964	NA			C8H15NO3	C(CC(CCO)(CO)C#N)CO	VYKCAQOQHJGKQP-UHFFFAOYSA-N	No	-1.2	173.105	0
91085080	N,N'-Bis(4,6-dichloro-1,3,5-triazine-2-yl)-1,5-naphthalenediamine			C16H8Cl4N8	C1=CC2=C(C=CC=C2NC3=NC(=NC(=N3)Cl)Cl)C(=C1)NC4=NC(=NC(=N4)Cl)Cl	CCKFYRXQXLOJTJ-UHFFFAOYSA-N	No	6.9	453.96	0
91139405	NA			C10H14N2O3	C1CC=C(C(=N)C1)C(=O)CC(C(=O)O)N	WXRIOGJTQCOTCM-QMMMGPOBSA-N	No	-2.8	210.1	0
91350595	NA			C15H29N3O	CCC1(C(=NC(N1O)(CC)CC)N2CCCC2)CC	ZUKYSYQLYJEZIH-UHFFFAOYSA-N	No	2.9	267.231	0
91302746	NA			C15H12O7	COC1=C(C=CC(=C1)C(=O)OC2=C(C=C(C=C2)C(=O)O)O)O	RCWZXPFYDGXOBS-UHFFFAOYSA-N	No	2.5	304.058	0
91143401	NA			C21H20I3NO10	C1=CC(=CC=C1CC(C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)(N(I)I)I)OC3=CC=C(C=C3)O	OEYNYFQZMFXLKD-IFBJMGMISA-N	No	0.5	826.822	0
91424114	NA			C14H14N2O4	C1=CC=C(C=C1)C2(N=CC(=O)O2)C=C(CCN)C(=O)O	AJMHLTCKODWNML-UHFFFAOYSA-N	No	-1.7	274.095	0
91083612	4-(N-Methylpiperazine)-N-allyl-1,8-naphthalimide			C20H21N3O2	CN1CCN(CC1)C2=C3C=CC=C4C3=C(C=C2)C(=O)N(C4=O)CC=C	BRYFXSHNOHUURB-UHFFFAOYSA-N	No	2.7	335.163	0
91057344	NA			C84H125IN24O18S3	CC(C)CC(C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NC(CS)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(CCCNC(=N)N)N(C(=O)CC(=O)CCC(=O)CCN)C(=O)C(CC5=CC(=C(C=C5)O)I)N	GNZVYHKBXJGBBB-OBGMNXTPSA-N	No	-2.2	1980.781	0
91178118	NA			C31H37N5O5	CC1CN(CCN1C(=O)C2CC2)C(=O)C(C(C3=CNC4=CC=CC=C43)C(C)(C)C)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-]	FRPLUXSAUVGNAK-UHFFFAOYSA-N	No	4.4	559.279	0
91231108	NA			C37H62N4O3	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)C(=O)N5C(=O)CCC(=O)N5NCCCN(C)C)C)C	PBFKOYZNDJSKBR-MXIPBPBLSA-N	No	8.6	610.482	0
91008095	NA			C5H5N3O2	CC1=NC(=O)C(=NC1=O)N	RQDBWEKOHHGSAX-UHFFFAOYSA-N	No	-1.1	139.038	0
91343262	NA			C8H16N2O3	CCN(C(C(C)C)C(=O)O)C(=O)N	RRTAZHYSXKEUFN-LURJTMIESA-N	No	0.5	188.116	0
91470859	NA			C29H48O	CCC(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)C(C)C	RMDJVOZETBHEAR-PKHQGMSTSA-N	No	8.7	412.371	0
91132123	2-(Diphenylphosphino)terephthalic acid			C20H15O4P	C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C=CC(=C3)C(=O)O)C(=O)O	JAPYYNMORWSLMI-UHFFFAOYSA-N	No	3.7	350.071	0
91019250	NA			C19H16O10	C1=CC2=C(C=C1O)OC(=O)C3=C2C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	QMPHAAMUHRNZSL-JKPQCYAASA-N	No	0.8	404.074	0
91498149	NA			C6H9NO3	CC1C(CC(=O)N1)C(=O)O	IAAZSRUTIMUTCI-SYPWQXSBSA-N	No	-0.8	143.058	0
91062401	NA			C25H44	CCCCCCCCCCCCCCCCCC=CC=CC=CC=C	HIIXYYYTLYIKCZ-UHFFFAOYSA-N	No	11.9	344.344	0
91484824	NA			C43H53NO14	CC1C(CC2(C(C3C(C(CC4C3(CO4)OC(=O)C)O)(C(=O)C(=O)C1C2(C)C)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C(C(C6=CC=CC=C6)NC(=O)OC(C)(C)C)O	ROQZUJKOMJECOM-FHOPNEAUSA-N	No	3.4	807.347	0
91063939	NA			C24H34IN3O2	CC12CCC3C(C1CCC2O)CCC4=CC(=O)C(CC34C)(NCCC5=CN=CN5)I	DKAFPTHCGQSXLO-JOVJPXNQSA-N	No	3.7	523.17	0
91309319	NA			C6H17ClN4	C(CNCCNCCNCl)N	LTXGTUTZTMVMKL-UHFFFAOYSA-N	No	-1.7	180.114	0
91140038	NA			C12H8N4O7S	C1=CC2=C3C(=CC(=C2C(=C1)OS(=O)(=O)N)[N+](=O)[O-])NC(=O)C(=O)N3	HANVGJFKZFGOPW-UHFFFAOYSA-N	No	0.4	352.011	0
91482284	NA			C16H17N3OS	CC1=CC(=C(N=C1)CSC2=NC3=C(N2)C=C(C=C3)CO)C	AHUWEPGHGNWBAE-UHFFFAOYSA-N	No	2.6	299.109	0
91367037	NA			C19H23NO4	COC(=O)C1C2CCC(N2C3CC3)CC1OC(=O)C4=CC=CC=C4	SLUVRXBQBCJZTP-UHFFFAOYSA-N	No	2.9	329.163	0
91306308	NA			C17H13FO2	C=C1C2=CC=CC=C2CC3=C1C(=CC=C3)OC(=O)CF	CJKFPKIJLCDTJR-UHFFFAOYSA-N	No	4.1	268.09	0
91323352	CEFIXIME			C16H15N5O7S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	OKBVVJOGVLARMR-LNUXAPHWSA-N	No	-0.7	453.041	0
91302628	SOFOSBUVIR			C22H29FN3O9P	CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3	TTZHDVOVKQGIBA-UHFFFAOYSA-N	No	1	529.163	0
91031492	lambda-Cyhalothrin			C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C	ZXQYGBMAQZUVMI-FDYSRKEFSA-N	No	6.1	449.101	0
91110640	Romidepsin			C24H36N4O6S2	CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C	OHRURASPPZQGQM-MWQPNCDWSA-N	No	2.2	540.208	0
91364780	ergost-22-ene-1,3-diol			C28H48O2	CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CCC4C3(C(CC(C4)O)O)C)C	SGTDOBPIUBHITI-GGEKNHFCSA-N	No	7.9	416.365	0
91544727	NA			C14H18N2O5	CC(=O)NC1=CC=C(C=C1)C(=O)NC(CCC(=O)O)CO	CPUKXUVTHGHZBA-LBPRGKRZSA-N	No	-0.4	294.122	0
91534498	NA			C51H79NO13	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(C=C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC	DVSZTYJRXBBIFA-QAPJZWADSA-N	No	6.5	913.555	0
91550194	NA			C43H62N12O9S2	CCCC1C2=C(C(=O)NC(N2)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C(=O)N5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7NC8=C(C(=O)N7)N(NC8CCC)C)OCC)N(N1)C	ASEDQWAJWXXVAX-UHFFFAOYSA-N	No	2.1	954.42	0
91535139	NA			C9H7NO4	C1C(N=C2C1=CC(=O)C(=O)C2)C(=O)O	QIPLCSYNRWBKPG-UHFFFAOYSA-N	No	-0.7	193.038	0
91509475	NA			C6H6N2O4	C1C=C(CC(=C1)[N+](=O)[O-])[N+](=O)[O-]	UFBKJCJIXATQFD-UHFFFAOYSA-N	No	1.3	170.033	0
91581741	NA			C20H13NO3	C1=CC=C(C=C1)C2=CC(=O)C(=O)C(C2=O)C3=CC4=CC=CC=C4N3	FUMRCNHNNUJHMU-UHFFFAOYSA-N	No	3	315.09	0
91545289	NA			C11H21NO3	CCCCOC(=O)CNC(=O)CC(C)C	AGXZOXTZCKUDSA-UHFFFAOYSA-N	No	2	215.152	0
91505253	AKOS032960334			C28H44O2	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	HKXBNHCUPKIYDM-OGMLOXSTSA-N	No	6.3	412.334	0
91537962	3-(4-Bromobenzoyl)-2-quinolinecarbaldehyde			C17H10BrNO2	C1=CC=C2C(=C1)C=C(C(=N2)C=O)C(=O)C3=CC=C(C=C3)Br	TYYQMIBUUTXMBV-UHFFFAOYSA-N	No	4	338.989	0
91549178	NA			C9H12O3	CC1CCC(=C(C)C(=O)O)C1=O	YSIZYHGPJYVAOF-UHFFFAOYSA-N	No	1.1	168.079	0
91609962	NA			C24H24N4O5S	COC1=CC=C(C=C1)OC2=NC=NC(=C2)CNCCOC3=CC=C(C=C3)CC4=C(NC(=O)S4)O	MGMVRXUUMFUPBB-UHFFFAOYSA-N	No	3.2	480.147	0
91623350	GTPL2967			C21H29ClO4	CC1=CC(=C(C(=C1)C(C2CCCCC2)Cl)OCC3CC(CC(=O)O3)O)C	JEIUHLQCZMJKSE-LIHHCBPRSA-N	No	4.8	380.175	0
91604887	NA			C10H8N10	C1=C2C(=NC(=N1)N)N(C=N2)N3C=NC4=CN=C(N=C43)N	XHCSEMHPWIHPDQ-UHFFFAOYSA-N	No	-0.4	268.093	0
91514025	NA			C30H32N7+	CN1CCN(CC1)C2(CCC2)N(C3=CC4=C(C=C3)C=CC(=N4)C5=CC=CC=C5)[N+]67C=CN=CC6=CN=C7	OBFLADSTYJUZFL-UHFFFAOYSA-N	No	4.1	490.272	1
91613561	NA			C34H28O22	C1=C(C=C(C(=C1O)O)O)C(=O)C2(C(C(C(OC2(C(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O	TZUAEYSWQASVFD-NJKCJWHUSA-N	No	0.6	788.107	0
91600208	NA			C11H13IN2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OC=CI)O	FTLUUUZAYIYUGU-SQJRVJSZSA-N	No	-0.7	395.982	0
91528795	NA			C9H15NO3S	CC(=O)NC(CS)C(=O)CC(C=C)O	ZNLSWAFHOMRXPX-MQWKRIRWSA-N	No	-0.5	217.077	0
91600808	15-(2,6,6-Trimethyl-1-cyclohexenyl)pentadecane-1-ol			C24H46O	CC1=C(C(CCC1)(C)C)CCCCCCCCCCCCCCCO	IDQGAPVOBZYPLK-UHFFFAOYSA-N	No	9.1	350.355	0
91557393	SCHEMBL17331233			C9H15NO4S	CC(=O)NC(CS)(C=CCCO)C(=O)O	HICXXZOMOLMOII-VIFPVBQESA-N	No	-0.5	233.072	0
91611000	NA			C9H12F3NO2	CC1CC(CC=C1[N+](=O)[O-])(C)C(F)(F)F	JOLGUHSEMPNHSK-UHFFFAOYSA-N	No	3.4	223.082	0
91666412	15-deoxy-Delta(12,14)-prostaglandin J2			C20H27O3-	CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)[O-]	VHRUMKCAEVRUBK-GODQJPCRSA-M	No	5.6	315.196	-1
91510248	NA			C16H20O10	COC1=C(C=CC(C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O	SIBGAVNMYLLCSL-HNNOZBGRSA-N	No	-0.6	372.106	0
91602368	NA			C13H12N2O	C1CC(C=C(C1)C#CC2=CC=CC=N2)N=O	GIUYKUIYSOPBCH-UHFFFAOYSA-N	No	1.7	212.095	0
91545584	NA			C38H37N3+2	CCN1C=CC(=CC(=CC=CC2=CC=[N+](C3=CC=CC=C23)CC)C4=CC=[N+](C5=CC=CC=C45)CC)C6=CC=CC=C61	OBAWBHXBMGEVGM-UHFFFAOYSA-N	No	9	535.299	2
91579048	6h-pyrano [4,3-c][2]benzopyran-1,6-dione			C12H6O4	C1=CC=C2C(=C1)C3=C(C=COC3=O)OC2=O	IYCSERWSEXWCCB-UHFFFAOYSA-N	No	1.6	214.027	0
91506576	NA			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-FUSIELABSA-N	No	4.3	639.377	0
91592927	NA			C20H36O3	CCCCCCCCCCCCCCC=CCC1C(O1)C(=O)O	ZSJYDUACDLRUKF-UHFFFAOYSA-N	No	7.8	324.266	0
91530809	indirubin deriv. 7h			C16H11N3O2	C1=CC=C2C(=C1)C(C(=O)N2)C3=C(C4=CC=CC=C4N3)N=O	HOQNHSNBIIJJBO-UHFFFAOYSA-N	No	2	277.085	0
91514907	NA			C8H8N4O6	C(C(C(=O)O)O)N1C(=O)C2=C(NC(=O)N2)NC1=O	SZNSYZKXYHUBKJ-UHFFFAOYSA-N	No	-1.6	256.044	0
91502049	NA			C20H34O2S	CCCCCC1C(S1)CC=CCC=CCCCCCCC(=O)O	LRYNVKUXXGECPV-UHFFFAOYSA-N	No	6.8	338.228	0
91602544	NA			C28H46O4	CC1=C(C=C(C(=C1C)O)C=CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O)O	UPPZRFGTQTUHGU-UHFFFAOYSA-N	No	9.5	446.34	0
91806661	NA			C6H14O11P2	CC(C(C(C(C=O)O)O)O)OP(=O)(O)OP(=O)(O)O	LICMRPQMAKFRLO-JGWLITMVSA-N	No	-4.6	324.001	0
91668165	R-63373			C35H38Cl2N8O5	CC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	ISJVOEOJQLKSJU-SQWDFJLRSA-N	No	4.5	720.234	0
91546941	NA			C24H27N2O13+	C1C(N=C(C=C1CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O	MOEDQPBUKSEPHH-ZCSPIJTESA-O	No	-2.3	551.151	1
91805743	NA			C12H11N3O2	C1=CC=C(C=C1)C2=NC=C(C(=O)N2CC=O)N	ZQXUEFYMTKLQFR-UHFFFAOYSA-N	No	0.2	229.085	0
91562302	NA			C21H28O4	CC12CCC3C(C1CCC2O)CCC4=CC(=CC(=C34)CCC(=O)O)O	LYQFORGJSQTDIF-GFZGVUQPSA-N	No	3.8	344.199	0
91529599	NA			C72H113N7O16	CCC1=C(C2=C3C(=C(C(=CC4=C(C(=C(N4)C=C5C(=C(C(=CC6=C(C(=C(N6)C=C1N2)C)CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)N5)CC)CC)CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)C)N3)CC)C)C	ZAFAGQUHXTUNLM-UHFFFAOYSA-N	No	9.5	1331.824	0
91572003	NA			C20H34O5	CCCCCCCCCCCCCCCCC(=O)C(=O)C(=O)C(=O)O	RFHFVKGNBJUZGN-UHFFFAOYSA-N	No	7.9	354.241	0
91592919	BDBM50306891			C24H21Cl2FN4O	CC1=NC2=CC=NN2C(C1C(=O)N3CCCC3C4=CC=C(C=C4)F)C5=CC(=C(C=C5)Cl)Cl	HLUPWWBAEWIMAO-UHFFFAOYSA-N	No	4.8	470.108	0
91613494	NA			C10H17NO9S2	CC=CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O	DNXDKUABHCYXKB-HOQQJHGQSA-N	No	-1	359.034	0
91805626	NA			C6H6N2O4	C1C=CC(C(=C1)[N+](=O)[O-])[N+](=O)[O-]	XLTKQNPARFHADO-UHFFFAOYSA-N	No	1.3	170.033	0
91933867	Adomeglivant	D10861		C32H36F3NO4	CC1=CC(=CC(=C1C2=CC=C(C=C2)C(C)(C)C)C)OC(CCC(F)(F)F)C3=CC=C(C=C3)C(=O)NCCC(=O)O	FASLTMSUPQDLIB-MHZLTWQESA-N	No	8.1	555.26	0
91562083	NA			C30H12Br6O12	C1=CC(=C(C(=C1C(=O)OC(=O)C2=CC(=CC(=C2)C(=O)OC(=O)C3=C(C(=C(C=C3)Br)Br)O)C(=O)OC(=O)C4=C(C(=C(C=C4)Br)Br)O)O)Br)Br	GOPKBGNCNODBCE-UHFFFAOYSA-N	No	10.5	1043.537	0
91539057	NA			C19H27N7O21P4	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	YGLQANVLGYCRBV-OTZSZWDWSA-N	No	-8.7	813.021	0
91569530	NA			C20H25N3O2	C1CC(NC1)C(=O)C2(CCCN2C#N)C(=O)CCCC3=CC=CC=C3	XHTAMENRASBXAZ-DIMJTDRSSA-N	No	2.9	339.195	0
91525355	NA			C21H22O9	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O	XQWFHGOIUZFQPJ-PFAUGDHASA-N	No	1.7	418.126	0
91568922	NA			C11H13NO7	C1=CC=C(C=C1)C(=O)C(C(C(CO)O)O)([N+](=O)[O-])O	APELAZCPNAUIDZ-MIMYLULJSA-N	No	-1	271.069	0
91572954	NA			C19H15F3N2O3	C1C2C1C3C=CC2C4=C(N(C(=C34)O)NC(=O)C5=CC=C(C=C5)C(F)(F)F)O	PFTCYSLXMGONAY-UHFFFAOYSA-N	No	4	376.103	0
91801117	Methyl [(2s)-2-(5-{5-[4-({(2s)-2-[(3s)-3-Amino-2-Oxopiperidin-1-Yl]-2-Cyclohexylacetyl}amino)phenyl]pentyl}-2-Fluorophenyl)-3-(Quinolin-3-Yl)propyl]carbamate			C44H54FN5O4	COC(=O)NCC(CC1=CC2=CC=CC=C2N=C1)C3=C(C=CC(=C3)CCCCCC4=CC=C(C=C4)NC(=O)C(C5CCCCC5)N6CCCC(C6=O)N)F	SDVPSGCYRLUZSS-WXSHXSFMSA-N	No	8.6	735.416	0
91523879	omega-(2-Carboxyethyl)-L-arginine			C9H18N4O4	C(CC(C(=O)O)N)CN=C(N)NCCC(=O)O	SGNRWCNMYREATQ-LURJTMIESA-N	No	-4.3	246.133	0
91589841	NA			C20H22O9	C1=CC=C(C=C1)C(C(=O)C2=C(C(=CC=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O	JSDWBPNKUCWVGX-WGVIYNBSSA-N	No	0.9	406.126	0
91510441	NA			C18H30O4	CCCCCCCCCCCCCCC(=O)C1=C(O1)C(=O)O	GFLUVYDIJHBLTC-UHFFFAOYSA-N	No	6.5	310.214	0
91526836	NA			C10H19NO7	C(CC(=O)OCC(=O)C(C(C(CO)O)O)O)CN	GDZKGJBRCXGECQ-BDODKLCJSA-N	No	-3.3	265.116	0
91596770	NA			C13H10N2O5	COC1=C(C=CC(=C1)[N+](=O)[O-])C2=CC(=CC=C2)[N+](=O)[O-]	HUVMPZDTDBFSIZ-UHFFFAOYSA-N	No	3.2	274.059	0
91564342	Phthalic acid 1-(7-carboxy-4-methylheptyl) ester			C17H22O6	CC(CCCC(=O)O)CCCOC(=O)C1=CC=CC=C1C(=O)O	IGGGGTKTEAEHSG-UHFFFAOYSA-N	No	3.2	322.142	0
91554532	NA			C14H17N2O6+	C1CC([N+](=CCC2=CC(=NC(C2)C(=O)O)C(=O)O)C1)C(=O)O	FCODLTSJPWMRCJ-QWRGUYRKSA-O	No	-1.1	309.109	1
2284	baclofen	D00241	HMDB0014327	C10H12ClNO2	C1=CC(=CC=C1C(CC(=O)O)CN)Cl	KPYSYYIEGFHWSV-UHFFFAOYSA-N	No	-1	213.056	0
65146	1,2-Distearoyl-rac-glycero-3-phosphocholine			C44H88NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	NRJAVPSFFCBXDT-UHFFFAOYSA-N	No	15.6	789.625	0
9829523	Midostaurin	D05029		C35H30N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC	BMGQWWVMWDBQGC-IIFHNQTCSA-N	No	4.8	570.227	0
7902	2-(Dimethylamino)ethanol	D07777	HMDB0032231	C4H11NO	CN(C)CCO	UEEJHVSXFDXPFK-UHFFFAOYSA-N	No	-0.4	89.084	0
4234241	D609			C11H15KOS2	C1CC2C(C1)C3CC2CC3OC(=S)[S-].[K+]	IGULCCCBGBDZKQ-UHFFFAOYSA-M	Yes	NA	266.02	0
17675	TROLEANDOMYCIN			C41H67NO15	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	LQCLVBQBTUVCEQ-GSELTXNRSA-N	No	4.3	813.451	0
441307	Acebutolol hydrochloride	"C07677;D00597"		C18H29ClN2O4	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl	KTUFKADDDORSSI-UHFFFAOYSA-N	Yes	NA	372.182	0
62978	Doxazosin mesylate	D00608		C24H29N5O8S	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC.CS(=O)(=O)O	VJECBOKJABCYMF-UHFFFAOYSA-N	Yes	NA	547.174	0
60496	AMLODIPINE BESYLATE	D00615		C26H31ClN2O8S	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O	ZPBWCRDSRKPIDG-UHFFFAOYSA-N	Yes	NA	566.149	0
91526	Benzenesulfonate			C6H5O3S-	C1=CC=C(C=C1)S(=O)(=O)[O-]	SRSXLGNVWSONIS-UHFFFAOYSA-M	No	-0.1	156.996	-1
5388961	Enalapril maleate	D00621		C24H32N2O9	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O.C(=CC(=O)O)C(=O)O	OYFJQPXVCSSHAI-QFPUQLAESA-N	Yes	NA	492.211	0
114708	4alpha-Phorbol			C20H28O6	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O	QGVLYPPODPLXMB-FYYCTCHMSA-N	No	-0.8	364.189	0
65938	Goralatide		HMDB0062552	C20H33N5O9	CC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O	HJDRXEQUFWLOGJ-AJNGGQMLSA-N	No	-5.4	487.228	0
5354495	Antimony			Sb	[Sb]	WATWJIUSRGPENY-UHFFFAOYSA-N	No	NA	120.904	0
4542	Ld norgestrel			C21H28O2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	WWYNJERNGUHSAO-UHFFFAOYSA-N	No	3.3	312.209	0
23682789	Bispyribac-sodium			C19H17N4NaO8	COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC.[Na+]	FUHMZYWBSHTEDZ-UHFFFAOYSA-M	Yes	NA	452.094	0
19266	4-Acetamidobenzoic acid			C9H9NO3	CC(=O)NC1=CC=C(C=C1)C(=O)O	QCXJEYYXVJIFCE-UHFFFAOYSA-N	No	1.3	179.058	0
160605	4-Acetylaminohippuric acid			C11H12N2O4	CC(=O)NC1=CC=C(C=C1)C(=O)NCC(=O)O	VLSCGEIQKZBMEA-UHFFFAOYSA-N	No	-1	236.08	0
54413601	Indolocarbazole			C18H10N2	C1=CC=C2C(=C1)C3=CC=C4C(=C5C=CC=CC5=N4)C3=N2	VVVPGLRKXQSQSZ-UHFFFAOYSA-N	No	3.9	254.084	0
119194	Imidazenil			C18H12BrFN4O	C1C2=C(N=CN2C3=C(C=C(C=C3)F)C(=N1)C4=CC=CC=C4Br)C(=O)N	OCJHYHKWUWSHEN-UHFFFAOYSA-N	No	2.8	398.018	0
66618719	imidazobenzodiazepine			C10H6N4	C1=CC2=CC=C3C(=NC=N3)C2=NN=C1	KLNFAMGHSZQYHR-UHFFFAOYSA-N	No	0.2	182.059	0
780	Homogentisic acid	C00544	HMDB0000130	C8H8O4	C1=CC(=C(C=C1O)CC(=O)O)O	IGMNYECMUMZDDF-UHFFFAOYSA-N	No	0.5	168.042	0
65924	Tallimustine			C32H38Cl2N10O4	CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)C4=CC=C(C=C4)N(CCCl)CCCl	ARKYUICTMUZVEW-UHFFFAOYSA-N	No	1.2	696.245	0
19150	Cefaloglycin	"C13440;D01949"	HMDB0014827	C18H19N3O6S	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O	FUBBGQLTSCSAON-PBFPGSCMSA-N	No	-3	405.099	0
54459	IDAZOXAN	C10968		C11H12N2O2	C1CN=C(N1)C2COC3=CC=CC=C3O2	HPMRFMKYPGXPEP-UHFFFAOYSA-N	No	0.7	204.09	0
2765	cirazoline			C13H16N2O	C1CC1C2=CC=CC=C2OCC3=NCCN3	YAORIDZYZDUZCM-UHFFFAOYSA-N	No	1.8	216.126	0
5702063	guanabenz	"C07034;D04375"		C8H8Cl2N4	C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl	WDZVGELJXXEGPV-YIXHJXPBSA-N	No	1.7	230.013	0
16054	5-Hydroxyindole		HMDB0059805	C8H7NO	C1=CC2=C(C=CN2)C=C1O	LMIQERWZRIFWNZ-UHFFFAOYSA-N	No	2	133.053	0
65096	6-Sulfatoxymelatonin		HMDB0041815	C13H16N2O6S	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O	QQEILXDLZRLTME-UHFFFAOYSA-N	No	0.6	328.073	0
9819903	Dexibuprofen lysine anhydrous			C19H32N2O4	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C(CCN)CC(C(=O)O)N	IHHXIUAEPKVVII-PTKYJSHISA-N	Yes	NA	352.236	0
2762553	148757-94-2			C14H11N3O4	C1CC(=O)N(C1=O)OC(=O)NC2=CC3=C(C=C2)N=CC=C3	LINZYZMEBMKKIT-UHFFFAOYSA-N	No	1.1	285.075	0
191061	41510-03-6			C15H18N2O2	C1=CC=C2C=C(C=CC2=C1)NCNCCCC(=O)O	LJCZRFFCDLIUBV-UHFFFAOYSA-N	No	0.4	258.137	0
65407	NBMPR	C20439		C17H17N5O6S	C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]	DYCJFJRCWPVDHY-LSCFUAHRSA-N	No	1.5	419.09	0
12616565	methyl hypobromite			CH3BrO	COBr	QJQYPZZUKLQGGT-UHFFFAOYSA-N	No	1	109.937	0
5460626	Hypobromite			BrO-	[O-]Br	JGJLWPGRMCADHB-UHFFFAOYSA-N	No	0.4	94.913	-1
17878521	ethyl hypobromite			C2H5BrO	CCOBr	NAWPQGYGWZBSNV-UHFFFAOYSA-N	No	1.4	123.952	0
23664719	Monosodium methanearsonate			CH4AsNaO3	C[As](=O)(O)[O-].[Na+]	JITOKQVGRJSHHA-UHFFFAOYSA-M	Yes	NA	161.927	0
439587	Polyproline	C01843		C15H23N3O4	C1CC(NC1)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)O	SBVPYBFMIGDIDX-SRVKXCTJSA-N	No	-2.3	309.169	0
87748487	UNII-2C3051I0BG			C40H62CaO4	CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-].CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-].[Ca+2]	HUKAWWKDOTVOOF-IXKDQTEKSA-L	Yes	NA	646.427	0
53555	DAZMEGREL	D03661		C16H17N3O2	CC1=C(C2=CC=CC=C2N1CCC(=O)O)CN3C=CN=C3	DEQLGSOHGTZKFB-UHFFFAOYSA-N	No	1.5	283.132	0
5282054	cerulenin	C12058		C12H17NO3	CC=CCC=CCCC(=O)C1C(O1)C(=O)N	GVEZIHKRYBHEFX-NQQPLRFYSA-N	No	0.8	223.121	0
54676228	piroxicam	"C01608;D00127"	HMDB0014694	C15H13N3O4S	CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3	QYSPLQLAKJAUJT-UHFFFAOYSA-N	No	3.1	331.063	0
101973331	Cetyl ricinoleate			C34H66O3	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(CCCCCC)O	XAMHKORMKJIEFW-FCXMUBCISA-N	No	13.8	522.501	0
10868	DICYCLOHEXYLCARBODIIMIDE			C13H22N2	C1CCC(CC1)N=C=NC2CCCCC2	QOSSAOTZNIDXMA-UHFFFAOYSA-N	No	4.7	206.178	0
91541	5-Hydroxymethyl-2'-deoxyuridine			C10H14N2O6	C1C(C(OC1N2C=C(C(=O)NC2=O)CO)CO)O	IPAVKOYJGUMINP-XLPZGREQSA-N	No	-1.9	258.085	0
5367417	Divinylethylene			C6H8	C=CC=CC=C	AFVDZBIIBXWASR-AATRIKPKSA-N	No	2.5	80.063	0
2126	AM580	C15619		C22H25NO3	CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C	SZWKGOZKRMMLAJ-UHFFFAOYSA-N	No	5.4	351.183	0
64715	Mevastatin	C13963		C23H34O5	CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O	AJLFOPYRIVGYMJ-INTXDZFKSA-N	No	3.9	390.241	0
801	3-indoleacetate			C10H8NO2-	C1=CC=C2C(=C1)C(=CN2)CC(=O)[O-]	SEOVTRFCIGRIMH-UHFFFAOYSA-M	No	2.1	174.056	-1
30976	2,6-Diaminopurine			C5H6N6	C1=NC2=C(N1)C(=NC(=N2)N)N	MSSXOMSJDRHRMC-UHFFFAOYSA-N	No	-0.9	150.065	0
60172	ADEFOVIR	"C11277;D02768"		C8H12N5O4P	C1=NC2=C(C(=N1)N)N=CN2CCOCP(=O)(O)O	SUPKOOSCJHTBAH-UHFFFAOYSA-N	No	-2	273.063	0
3107	MLS002207185			C17H31N3O4	CCC(C)C(C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)O)N	JNTMAZFVYNDPLB-UHFFFAOYSA-N	No	-1	341.231	0
115205	BzATP	C13744		C24H24N5O15P3	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)OC3C(OC(C3O)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O	AWJJLYZBWRIBCZ-UGTJMOTHSA-N	No	-2.1	715.048	0
5486828	Oxidized ATP			C10H14N5O13P3	C1=NC2=C(C(=N1)N)N=CN2C(C=O)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=O	ZOSTZYMLOPBGQI-NKWVEPMBSA-N	No	-5.1	504.98	0
90488859	kaliotoxin			C171H283N55O49S8	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC1CSSCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(CSSCC(NC(=O)C(NC3=O)CC5=CNC=N5)C(=O)NC(C(C)O)C(=O)N6CCCC6C(=O)NC(CCCCN)C(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CCCCN)CC7=CC=CC=C7)CCCNC(=N)N)CCSC)C)CC(=O)O)CCCCN)CCCCN)CC(C)C)NC(=O)C(NC(=O)C8CCCN8C(=O)C(NC(=O)CNC(=O)C(NC1=O)CO)CO)CCC(=O)N)CCCCN)CCCNC(=N)N)CC(=O)N)CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)CN	VRARWAGTAUYUOO-UHFFFAOYSA-N	No	-21.5	4147.914	0
230280	1H-indol-3-amine	C01819		C8H8N2	C1=CC=C2C(=C1)C(=CN2)N	TXQAZWIBPGKHOX-UHFFFAOYSA-N	No	1.9	132.069	0
20437942	ethylene glycol H2O			C2H8O3	C(CO)O.O	AEDZKIACDBYJLQ-UHFFFAOYSA-N	Yes	NA	80.047	0
2159	amisulpride	D07310	HMDB0015633	C17H27N3O4S	CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC	NTJOBXMMWNYJFB-UHFFFAOYSA-N	No	1.5	369.172	0
23130	alfa-Dihydroequilenina [Spanish]			C18H20O2	CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)O	RYWZPRVUQHMJFF-UHFFFAOYSA-N	No	3.8	268.146	0
33	CHLOROACETALDEHYDE	C06754	HMDB0013860	C2H3ClO	C(C=O)Cl	QSKPIOLLBIHNAC-UHFFFAOYSA-N	No	0.3	77.987	0
4807	o-Phthalaldehyde	D03470		C8H6O2	C1=CC=C(C(=C1)C=O)C=O	ZWLUXSQADUDCSB-UHFFFAOYSA-N	No	1.2	134.037	0
2723810	SODIUM FORMATE			CHNaO2	C(=O)[O-].[Na+]	HLBBKKJFGFRGMU-UHFFFAOYSA-M	Yes	NA	67.987	0
9415	monocrotaline	C10350		C16H23NO6	CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O	QVCMHGGNRFRMAD-XFGHUUIASA-N	No	-0.7	325.153	0
12558	PYRROLIZIDINE			C7H13N	C1CC2CCCN2C1	ADRDEXBBJTUCND-UHFFFAOYSA-N	No	1.3	111.105	0
104764	Dehydromonocrotaline			C16H21NO6	CC1C(=O)OC2CCN3C2=C(COC(=O)C(C1(C)O)(C)O)C=C3	ZONSVLURFASOJK-LLAGZRPASA-N	No	-0.4	323.137	0
29544	1-ethylguanidine			C3H9N3	CCN=C(N)N	KEWLVUBYGUZFKX-UHFFFAOYSA-N	No	-1	87.08	0
10171468	glutamylcysteine		HMDB0028816	C8H14N2O5S	C(CC(=O)O)C(C(=O)NC(CS)C(=O)O)N	PABVKUJVLNMOJP-WHFBIAKZSA-N	No	-3.8	250.062	0
5821911	Thiamethoxam	C18513		C8H10ClN5O3S	CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl	NWWZPOKUUAIXIW-DHZHZOJOSA-N	No	1.5	291.019	0
65808	Dexverapamil			C27H38N2O4	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	SGTNSNPWRIOYBX-HHHXNRCGSA-N	No	3.8	454.283	0
37183	Nitrosamine			H2N2O	NN=O	XKLJHFLUAHKGGU-UHFFFAOYSA-N	No	-0.6	46.017	0
22568682	SCHEMBL420028			C10H15N5O3	CN(CCCC(=O)C1=CN=CC=C1)N=O.NN=O	OSECUOLAVDXRCI-UHFFFAOYSA-N	Yes	NA	253.117	0
5240	IODOACETIC ACID			C2H3IO2	C(C(=O)O)I	JDNTWHVOXJZDSN-UHFFFAOYSA-N	No	0.5	185.918	0
6993466	3-bromopropanoate			C3H4BrO2-	C(CBr)C(=O)[O-]	DHXNZYCXMFBMHE-UHFFFAOYSA-M	No	1.1	150.939	-1
104992	Org 2766			C40H55N9O11S	CS(=O)(=O)CCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)O)N	QUCFVNGGGFLOES-IQNMQHFLSA-N	No	-5	869.374	0
180081	DIZOCILPINE	C13737		C16H15N	CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24	LBOJYSIDWZQNJS-CVEARBPZSA-N	No	2.8	221.12	0
4054	memantine	"C13736;D08174"	HMDB0015177	C12H21N	CC12CC3CC(C1)(CC(C3)(C2)N)C	BUGYDGFZZOZRHP-UHFFFAOYSA-N	No	3.3	179.167	0
17882	Mintussin			C18H26BrNO3	C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]	XMLNCADGRIEXPK-UHFFFAOYSA-M	Yes	NA	383.11	0
16137215	Insulinotropin			C151H228N40O47	CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N	GCYXWQUSHADNBF-AAEALURTSA-N	No	-14.2	3354.671	0
73587	glycyl-l-histidyl-l-lysine			C14H24N6O4	C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)CN	MVORZMQFXBLMHM-QWRGUYRKSA-N	No	-4.4	340.186	0
129679332	glycyl-histidyl-lysine acetate			C20H30N6O12	CC(=O)OC1=NC=C(N1)CC(C(=O)OC(C(CCCN)OC(=O)CNOC(=O)C)(C(=O)OOC(=O)C)N)N	LJQZAADTLONVIC-UHFFFAOYSA-N	No	-2.1	546.192	0
197060	IBOGAINE			C20H26N2O	CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC	HSIBGVUMFOSJPD-CFDPKNGZSA-N	No	3.9	310.205	0
85237	PIPERIDIN-2-IMINE			C5H10N2	C1CCN=C(C1)N	DHGUMNJVFYRSIG-UHFFFAOYSA-N	No	-0.5	98.084	0
447920	QH(2)		HMDB0059661	C14H20O4	CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)C	TVLSKGDBUQMDPR-UHFFFAOYSA-N	No	3.2	252.136	0
5926222	ubisemiquinone		"HMDB0001072;HMDB0002139"	C59H90O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	ACTIUHUUMQJHFO-NBZSDRGLSA-N	No	19.4	862.684	0
91474	7-Ketocholesterol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	YIKKMWSQVKJCOP-ABXCMAEBSA-N	No	7.5	400.334	0
60962	PHENYLHYDRAZINE HYDROCHLORIDE			C6H9ClN2	C1=CC=C(C=C1)NN.Cl	JOVOSQBPPZZESK-UHFFFAOYSA-N	Yes	NA	144.045	0
24775	2315-61-9			C18H30O3	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCO	LBCZOTMMGHGTPH-UHFFFAOYSA-N	No	4.5	294.219	0
38779	PROFENOFOS	C18404		C11H15BrClO3PS	CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl	QYMMJNLHFKGANY-UHFFFAOYSA-N	No	4.7	371.935	0
83823	Orphenadrine citrate	D00774		C24H31NO8	CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	MMMNTDFSPSQXJP-UHFFFAOYSA-N	Yes	NA	461.205	0
38904	carboplatin	D01363		C6H14N2O4Pt	C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt]	DVQHYTBCTGYNNN-UHFFFAOYSA-N	Yes	NA	373.06	0
16129685	Dynorphins			C99H155N31O23	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N	JMNJYGMAUMANNW-UHFFFAOYSA-N	No	-7.8	2147.195	0
53754048	N-(beta-d-glucopyranosyl)nicotinic acid			C12H17NO7	C1C(=CC=CN1C2C(C(C(C(O2)CO)O)O)O)C(=O)O	DDEDOKBHVJFYCO-KAMPLNKDSA-N	No	-1.6	287.101	0
4629	Oxotremorine M			C11H19N2O+	C[N+](C)(C)CC#CCN1CCCC1=O	CANZROMYQDHYHR-UHFFFAOYSA-N	No	-0.1	195.15	1
66666	Divinylbenzene			C10H10	C=CC1=CC=CC=C1C=C	MYRTYDVEIRVNKP-UHFFFAOYSA-N	No	3.5	130.078	0
91578826	NA			C3H6N2O3S	C(C(C=O)N[N+](=O)[O-])S	CPNBGZRFJMGNSG-GSVOUGTGSA-N	No	0.4	150.01	0
91587734	NA			C21H40N8O5	CCN(C(CCCN=C(N)N)C(=O)O)C(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CN	AIVYFCNSXVVBQC-JYJNAYRXSA-N	No	-4.7	484.312	0
91599877	NA			C8H19N5	CN1CCN(CC1)C(=NCCN)N	LYZROEFNBWEEFN-UHFFFAOYSA-N	No	-1.9	185.164	0
91614560	NA			C9H16F3NO	CC(C)C(C)(C)N(C)C(=O)C(F)(F)F	JOHQKRIYBVEYPQ-UHFFFAOYSA-N	No	2.8	211.118	0
91623362	CM-352			C24H29N3O6S	CNC(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)C3(CCC4(C3)CCNCC4)C(=O)NO	ZUZGJCNWNOCKEB-XMMPIXPASA-N	No	1.7	487.178	0
91531642	NA			C21H32N2O4	CC12CCC(=NN)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	CRPGBHLNEDCAEW-VWUMJDOOSA-N	No	1.5	376.236	0
91801114	quinoline 2			C23H24F2N2O2	CC(C)(C)OC(=O)NCC(CC1=CC2=CC=CC=C2N=C1)C3=C(C=CC(=C3)F)F	IRFHMTUHTBSEBK-QGZVFWFLSA-N	No	5.1	398.181	0
91606893	NA			C36H60O4	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)OCCCCCC(=O)CCC=O)C)C	HIZNKZSIXOWYQG-SGQVCMFKSA-N	No	8.4	556.449	0
91551479	NA			C37H60O3	CCCCCCCCC=CCCCCCCCC(=O)C1CC(CC2=CCC3C4CCC(=O)C4(CCC3C12C)C)O	CDIZVAKFSAETQK-BRJPLZHWSA-N	No	10	552.454	0
91604087	NA			C9H5Cl2NO2S	C1=C(C=C(C=C1Cl)Cl)N2C(=CSC2=O)O	XGWNSZFVLRVRKZ-UHFFFAOYSA-N	No	3.1	260.942	0
91553095	NA			C30H44O13	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O	CCDWFQJQAILBGJ-ZURBCYMDSA-N	No	0	612.278	0
91569537	NA			C17H17NO3	CN(C)C1=CC=C(C=C1)C(=O)C=CC2=C(C=CC(=C2)O)O	BJLMTDLCDGWWBD-UHFFFAOYSA-N	No	3.1	283.121	0
91519161	SCHEMBL18434924			C32H39N9O3	CC(CC1(C2=C(CCC3=C1C=CC(=C3)C(=O)N(C)C)C=C(C=C2)C(=O)N(C)C)C4=NNN=N4)NCC(=O)N5CCCC5C#N	NVSWJKWHLUTHLP-UHFFFAOYSA-N	No	2.3	597.318	0
91520520	NA			C15H23N3O3	CCCCCC(=CCC=O)OC(=O)C(CC1=CN=CN1)N	RXCGHOGPXBPQIZ-AWEZNQCLSA-N	No	1.4	293.174	0
91536686	NA			C33H60O6	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCC)COC(=O)CCCCC	PQCANHHDFXSAJS-UHFFFAOYSA-N	No	11.3	552.439	0
91509377	NA			C8H15N3O8	CN(C(=O)NC(C=O)C(C(C(CO)O)O)O)[N+](=O)[O-]	WDJGQQQHGJUVGJ-BDVNFPICSA-N	No	-3.3	281.086	0
91580253	NA			C20H26O7	CC#CC#CC#CC=CCCC(CCO)OC1C(C(C(C(O1)CO)O)O)O	BBDICNGPTGOCAK-FJVJWUHISA-N	No	0.6	378.168	0
91522240	NA			C24H29FN4O2	CC1=C(C(=O)N2CCCCC2=N1)C(C)CN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F	ZUESRIQAPFFQDI-UHFFFAOYSA-N	No	3	424.227	0
91758695	Xulane			C41H53NO4	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34.CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O	KBFRRZPPJPKFHQ-WKXKRCMPSA-N	Yes	NA	623.397	0
91562648	NA			C26H32O14	C1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)C=CC3=CC(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O	RFMXPLUJBCMWFL-PCIRLDFKSA-N	No	-0.8	568.179	0
91585898	NA			C29H46O7	CCCCC(CC)COC(=O)C(=CC1=CC(=C(C=C1OC)OC)OC)C(=O)OCC(CC)CCCC	IDMCGJBDYGAYIU-UHFFFAOYSA-N	No	8.4	506.324	0
91805378	NA			C21H39N4O9+3	CCC(=O)[N+](CCN(CC[N+](C(=O)C)(C(=O)CC)O)CC[N+](C(=O)C)(C(=O)CC)O)(C(=O)C)O	ATSPBSKDKSRRPA-UHFFFAOYSA-N	No	-0.9	491.272	3
91509378	NA			C8H12N2O2S	CC(CC1=NC=CS1)C(C(=O)O)N	XDYFHJIPHCLCIZ-MSZQBOFLSA-N	No	-1.5	200.062	0
91509235	NA			C10H15NO4	CC1=NC=C(C(=C1O)C(COC)O)CO	NRSDIKQZAPVJOJ-UHFFFAOYSA-N	No	-0.4	213.1	0
91578341	SCHEMBL16669005			C20H34O3	CCCCCC(CCCCCCCC=CC=CC=CC(=O)O)O	FPMGOQWJNUZGTC-IBGZPJMESA-N	No	6.4	322.251	0
91557063	NA			C15H20O4	CC(C1=C2C(=CC(=C1)O)CCCO2)C(C)(C)C(=O)O	GHIMLTZRHGTAEU-UHFFFAOYSA-N	No	2.9	264.136	0
91608764	3-Methyl-5-isopropylidene-2-cyclopentene-1-one			C9H12O	CC1=CC(=O)C(=C(C)C)C1	MNWFPAYEROSVRW-UHFFFAOYSA-N	No	1.9	136.089	0
91595931	NA			C19H21N4O2S2+	CN(C(=S)C1=CC=CC=C1)[N+](C)(C(=O)CC(=O)NN)C(=S)C2=CC=CC=C2	RHGKPIUXQDNCEV-UHFFFAOYSA-O	No	2.7	401.111	1
91576067	NA			C16H20O6	CCCCC(CC1=CC=CC(=C1C(=O)O)C(=O)O)CC(=O)O	PMHUQIRPJIYMCJ-UHFFFAOYSA-N	No	3.2	308.126	0
91561443	NA			C13H21NO3S	C1CCC(CC1)C2(C=CC=N2)CCCS(=O)(=O)O	SUWPLIMNTYHZIQ-UHFFFAOYSA-N	No	1.7	271.124	0
91520389	NA			C37H50O4	CC12CCC3C(C1CCC2O)CCC4=CC(=CC(=C34)C5(CCC6C5(CCC7C6CCC8=CC(=O)CCC78C)C)O)O	KZJFCHQPGXRKFB-BAWBZDIHSA-N	No	6.6	558.371	0
91552533	NA			C19H26O4	CC(C)CC1=CC=C(C=C1)CCC(=O)OCCOC(=O)C(=C)C	YFFBBCAIRSTPGD-UHFFFAOYSA-N	No	4.5	318.183	0
91537875	NA			C9H11NO8	C(CC(=O)O)C(C(=O)OC(=O)CC(=O)C(=O)O)N	HBWBAAVHNDXLLW-BYPYZUCNSA-N	No	-3.8	261.048	0
91535408	NA			C21H24N4O6	COC1=C(C=C(C=C1)C(=O)N)C(=O)N(CC2=CN=CC=C2)C3CCC(CC3)O[N+](=O)[O-]	BJQOPWQACUKABB-UHFFFAOYSA-N	No	2.3	428.17	0
91573335	NA			C6H13NOS2	CC(C)C(OC)SC(=S)N	ZNEWVJQFCWSAQW-UHFFFAOYSA-N	No	2	179.044	0
91589135	NA			C10H8N10O2	C1=NC2=C(C(=N1)N)N=CN2N3C4=NC(=O)NC(=C4NC3=O)N	KWVWHKQVIHCHTA-UHFFFAOYSA-N	No	-2	300.083	0
91564189	NA			C121H234N42O27S	C1CC(N(C1)C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N)C(=O)NC(CS)C(=O)O	XAUSBHFUFJMHAJ-BNHQYKNGSA-N	No	-17.9	2740.798	0
91503964	NA			C27H26O17	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O	DFJSPRNCKDBZIJ-GKKHVXDVSA-N	No	-0.4	622.117	0
91502116	NA			C29H33N5O5	CC(CCNC(=O)C1=CC(=C(C=C1)C2=C(C=C(C=C2)NC)C(=O)NC3=CC=C(C=C3)CN)C(=O)O)CC(=O)N	RMSHMFMMVCESTO-UHFFFAOYSA-N	No	-0.3	531.248	0
91540850	NA			C24H35N3O5	CC12CCC3C(C1CCC2OC(=O)CCN(C(=O)NC)N=O)CCC4=CC(=O)CCC34C	IOXGWNJFCVCMHQ-KBPFAQIGSA-N	No	3.4	445.258	0
91801888	NA			C8H13N3O4S	C(C=O)N(C(=O)CNC(=O)CN)C(=O)CS	UDJJUZXDYHEJOR-UHFFFAOYSA-N	No	-2.2	247.063	0
91572826	NA			C6H12N2O5	CC(=O)OC(CN(CCO)N=O)O	JZVULDFJDAGQRX-UHFFFAOYSA-N	No	-1.1	192.075	0
91581030	NA			C17H19NO2	CC(CC1=CC=CC=C1)NC2(OCO2)C3=CC=CC=C3	GICJODYONFXVJW-UHFFFAOYSA-N	No	3.3	269.142	0
91505787	NA			C4H9NO7S2	C(CS(=O)(=O)O)C(C(=O)O)NS(=O)O	GVTXGTZFTAQXIS-VKHMYHEASA-N	No	-1.2	246.982	0
91563557	NA			C27H46O2	CC(C)CCCC(C)C1CCC2=C3CCC4(CC(CCC4(C3CCC12C)C)O)O	WJZFAEIPVBFWMF-KSJRUXSRSA-N	No	6.7	402.35	0
91936970	CHEMBL3629013			C22H28N6O	C1CCC(C1)N2C(=CC(=N2)NC3=NC=CC(=C3)C#N)C4CCN(CC4)C5COC5	GMTAOJMPNXLKJI-UHFFFAOYSA-N	No	2.6	392.232	0
91596579	NA			C4H8N2S	C1C(NCS1)C=N	XBUITTQVZOKZKC-UHFFFAOYSA-N	No	0	116.041	0
91802206	FT-0672709			C16H23N2O7+	C[N+]1(CCCC1C2=CN=CC=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	IQBZLXMLDRESRS-WFKWWHKSSA-O	No	-0.6	355.151	1
91803326	NA			C14H27O5S-	CCCCCCCCCCCC(=O)CC(O)OS(=O)[O-]	KDABZUOMGYWECV-UHFFFAOYSA-M	No	3.6	307.158	-1
91553485	SCHEMBL17534890			C21H22O12	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O	BUONZQIZWIITTB-KIZYLBKUSA-N	No	-1.2	466.111	0
91561823	NA			C40H46N4O6	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)(C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)N(C6CCCCC6)C(=O)C(C)N	SQBQUXXKJVOBHW-YKPJRVAWSA-N	No	5.6	678.342	0
91517100	NA			C15H30NO5+	C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCO	SAKBCYXYGQKAIA-UHFFFAOYSA-O	No	1.1	304.212	1
91549414	NA			C28H38N4O2	CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC(C3=CC4=C(C=C3)NC=C4CCN)OC)C(C)C	KDLPJWYPFWCAKN-UHFFFAOYSA-N	No	4.8	462.299	0
91578601	NA			C33H48N2O8S	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)(O)OCC(=O)C(CCCC5C6C(CS5)NC(=O)N6)C(=O)O)C)C)O	BKRVZGUJJHPNGE-TZHMOZTBSA-N	No	2.8	632.313	0
91599415	7-hydroxymelatonin			C13H16N2O3	CC(=O)NCCC1=CNC2=C(C=C(C=C12)OC)O	MPNIHEOXJUBAMB-UHFFFAOYSA-N	No	1.2	248.116	0
91583178	NA			C20H22N4O4	C1=C2C(=CC(=C1O)O)NC=C2CCNN3C=C(C4=CC(=C(C=C43)O)O)CCN	POFXUMOUUGIPHU-UHFFFAOYSA-N	No	2.4	382.164	0
91562965	NA			C26H35N3O3	CCCN(CCC)C1CCC2=C(C1NCCC3=CNC4=C(C=C(C=C34)O)O)C(=CC=C2)O	OUABFVLDAWKHDJ-UHFFFAOYSA-N	No	4.6	437.268	0
91530175	NA			C28H32O18	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O	LSHCLVJEUFEKHB-XJPAKKFPSA-N	No	-1.7	656.159	0
91511538	UNII-0I0E1W80TU			C19H27NO4	CC(C)(C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O)O	IUMHIIXPABZGRF-UYSNPLJNSA-N	No	1.4	333.194	0
91530533	NA			C19H20O3	CCCCC1=CC2=C(C=C1)OC(C(=O)C2O)C3=CC=CC=C3	AYBHOVHUQDJUBM-UHFFFAOYSA-N	No	4.4	296.141	0
91512493	NA			C8H15N5O3	CN1CN(C=C1CC(C(=O)O)N)NC(=O)N	HGFNKGJSHIFMER-LURJTMIESA-N	No	-3.8	229.117	0
91570752	NA			C45H75NO4	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCC=CCC=CCCCCC[N+](=O)[O-])C)C	PDQUODWNDZVWTP-QAYFBHNISA-N	No	14.8	693.57	0
91550441	NA			C10H7O4+	C1=CC=C2C(=C1)C=CC(=C2O[O+]=O)O	QFXSZASPCUFHPV-UHFFFAOYSA-O	No	1.7	191.034	1
91579356	NA			C57H102O6	CCCCCCCCC=CCCCCCCCC(=O)C(C(=O)CCCCCCCC=CCCCCCCCC)(C(CO)(C(=O)CCCCCCCC=CCC=CCCCCC)O)O	KUFRETWQIHKUMI-UHFFFAOYSA-N	No	19.1	882.768	0
91546436	NA			C9H15N3O5S	C(C=O)N(C(=O)CS)C(=O)C(CO)NC(=O)CN	OXPOILVEGTZYEW-LURJTMIESA-N	No	-2.9	277.073	0
91543565	NA			C19H20O5	COC1=C(C=CC(=C1)C2=CC3=CC(=C(C=C3O2)CCCO)OC)O	CCHFHSSVGJIENM-UHFFFAOYSA-N	No	3.5	328.131	0
91581939	NA			C18H23NO4	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4[N+](=O)[O-])O	OMZSNIQSXZEIKB-CFMFAIKLSA-N	No	4.4	317.163	0
91884731	25-HYDROXYVITAMIN D2			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-QJVOLYDDSA-N	No	6	412.334	0
91820207	Cobamamide			C72H100CoN18O17P-3	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co]	DFDCDQDATCDZSO-YGHJOQEPSA-L	Yes	NA	1578.658	-3
91827817	40013-87-4			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-JMNSJADCSA-N	No	5	416.329	0
91746237	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-ANGGWTPUSA-N	No	7.4	396.339	0
91927750	hesperidin			C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-UTWYECKDSA-N	No	-1.1	610.19	0
91886728	methylcobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-UHFFFAOYSA-L	Yes	NA	1343.588	0
91885488	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-XHQXRQCGSA-N	No	4.3	639.377	0
91664033	Streptomycin sulfate			C42H84N14O36S3	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	QTENRWWVYAAPBI-SULBTFDUSA-N	Yes	NA	1456.433	0
91746179	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-XIIQFBLFSA-N	No	2.5	384.178	0
91746710	STIGMASTANOL			C29H52O	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C	LGJMUZUPVCAVPU-BMPQYNDWSA-N	No	10.2	416.402	0
91885457	Tranylcypromine sulfate			C18H24N2O4S	C1C(C1N)C2=CC=CC=C2.C1C(C1N)C2=CC=CC=C2.OS(=O)(=O)O	BKPRVQDIOGQWTG-ICOOEGOYSA-N	Yes	NA	364.146	0
91895500	DOXYCYCLINE CALCIUM			C22H20Ca2N2O8	CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4[O-])[O-])[O-])C(=O)N)[O-])N(C)C)O.[Ca+2].[Ca+2]	URCORIIAEVPLGB-QFWOMMJSSA-K	Yes	NA	520.047	0
91746167	coenzyme A			C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O	RGJOEKWQDUBAIZ-FTAFPTFXSA-N	No	-5.8	767.115	0
91872501	beta-Lumicolchicine			C22H25NO6	CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C=C(C4=O)OC)OC)OC)OC	VKPVZFOUXUQJMW-DJFSAPFSSA-N	No	1.3	399.168	0
91827561	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-ZNVUZQDLSA-N	No	0	923.488	0
91820047	Lolitrem B			C42H55NO7	CC(=CC1OC2C(C(O1)(C)C)OC3CCC4(C5(C(CCC4(C36C2O6)O)CC7=C5NC8=C7C9=C(C=C8)C(=O)C1C(C9)C(OC1(C)C)(C)C)C)C)C	HGBZMCXKHKZYBF-SAQYREPDSA-N	No	5.8	685.398	0
91885424	BMOV			C12H14O7V+2	CC1=C(C(=[OH+])C=CO1)O.CC1=C(C(=[OH+])C=CO1)O.O=[V]	MJEQATZUYUGWHE-UHFFFAOYSA-P	Yes	NA	321.018	2
91886391	Uranine			C20H14Na2O7	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)[O-])OC5=C3C=CC(=C5)[O-].O.O.[Na+].[Na+]	UCZHABLJUKPBIE-UHFFFAOYSA-L	Yes	NA	412.053	0
91885464	paclitaxel			C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-WTEIXIHQSA-N	No	2.5	853.331	0
91746214	ILOPROST			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-JYTNZNGZSA-N	No	2.8	360.23	0
91884638	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-JMEYVXLBSA-N	No	7.4	396.339	0
91972139	beta-NADP			C21H28N7O17P3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N	XJLXINKUBYWONI-WWRWIPRPSA-N	No	-7.1	743.075	0
91746205	Copper gluconate			C12H22CuO14	C(C(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Cu+2]	OCUCCJIRFHNWBP-IYEMJOQQSA-L	Yes	NA	453.031	0
91884642	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-QXHDAWAUSA-N	No	4.4	332.235	0
91872893	gadodiamide			C16H29GdN5O8	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)O)CC(=O)O)CC(=O)O.[Gd]	NFPWGFSRWDHFFT-UHFFFAOYSA-N	Yes	NA	577.126	0
91746255	PSYCHOSINE			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-DXTHLSQKSA-N	No	3.7	461.335	0
91711144	Stillomycin			C22H29N7O5	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O	RXWNCPJZOCPEPQ-AVAWMZQISA-N	No	0	471.223	0
91747167	Ferutinin			C22H30O4	CC1=CCC2(CCC(C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C	CYSHNJQMYORNJI-YVNJGZBMSA-N	No	4.5	358.214	0
91669166	UNII-FTK8U1GZNX			C10H12N10OS2	C1=NC2=C(N1)C(=S)N=C(N2)N.C1=NC2=C(N1)C(=S)N=C(N2)N.O	VOXBZHOHGGBLCQ-UHFFFAOYSA-N	Yes	NA	352.064	0
91827783	Biperiden hydrochloride			C21H30ClNO	[H+].C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O.[Cl-]	RDNLAULGBSQZMP-UHFFFAOYSA-N	Yes	NA	347.202	0
91873711	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-LRUBABRMSA-N	No	2.3	248.141	0
91820444	Resolvin D2			C22H31O5-	CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)[O-])O)O)O	IKFAUGXNBOBQDM-XFMPMKITSA-M	No	3.7	375.217	-1
91873261	751-94-0			C31H47NaO6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)[O-])OC(=O)C)C)O)C.[Na+]	HJHVQCXHVMGZNC-XDELSAJESA-M	Yes	NA	538.327	0
91746672	artemisinin			C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-UCMWLNPBSA-N	No	2.8	282.147	0
91617878	UNII-87Z59R7D14			C35H58O11	CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O	IMQSIXYSKPIGPD-IUIVKZSISA-N	No	3.2	654.398	0
91873241	Quinine hydrochloride			C20H25ClN2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.Cl	LBSFSRMTJJPTCW-QMJAHCIASA-N	Yes	NA	360.16	0
91826462	Sutent			C27H35FN4O6	CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C.CC(CC(=O)O)C(=O)O	PJMVSLLSFPLYQI-PMDRSCKVSA-N	Yes	NA	530.254	0
91600746	130209-82-4			C26H40O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O	GGXICVAJURFBLW-GYHHJQPQSA-N	No	4.3	432.288	0
91727262	Loganine			C17H26O10	CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O	AMBQHHVBBHTQBF-DLXIZZNVSA-N	No	-1.4	390.153	0
91885419	Caspofungin acetate			C56H96N10O19	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O	OGUJBRYAAJYXQP-QKFGTGSOSA-N	Yes	NA	1212.685	0
91809622	Tolterodine tartrate			C26H37NO7	CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O	TWHNMSJGYKMTRB-AMFPKRDHSA-N	Yes	NA	475.257	0
91873709	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-LCIPBYPZSA-N	No	4.4	332.235	0
91668159	Somatuline Depot			C118H158N22O30S4	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N.CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O	RUGAHXUZHWYHNG-NLGNTGLNSA-N	Yes	NA	2492.043	0
91746178	Glycoursodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-TVQURETASA-N	No	4.3	449.314	0
91873587	HT-2 Toxin			C22H32O8	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C	PNKLMTPXERFKEN-HYCFLQIBSA-N	No	0.4	424.21	0
91810853	gadodiamide			C16H26Gd3N5O8-3	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd].[Gd].[Gd]	CIBLACFMQKTKDT-UHFFFAOYSA-K	Yes	NA	889.951	-3
91746164	adpribose			C15H23N5O14P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O	SRNWOUGRCWSEMX-LWHCKINCSA-N	No	-6.1	559.072	0
91972130	Puromycin dihydrochloride			C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl	MKSVFGKWZLUTTO-SBPNJQFTSA-N	Yes	NA	543.176	0
91664032	CEFTIZOXIME SODIUM			C13H12N5NaO5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	ADLFUPFRVXCDMO-CXQKPYDHSA-M	Yes	NA	405.018	0
91978180	Liraglutide			C172H265N43O51	CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N)C(=O)O	YSDQQAXHVYUZIW-UHFFFAOYSA-N	No	-3.4	3749.95	0
91885312	Altrenogest			C21H26O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O	VWAUPFMBXBWEQY-NEAJECIWSA-N	No	2.8	310.193	0
91658907	MANGANESE GLUCONATE			C12H24MnO14	C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O.[Mn]	MFRCYNUFJYLVKK-IYEMJOQQSA-N	Yes	NA	447.055	0
91873414	Cinobufotalin			C26H34O7	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6	KBKUJJFDSHBPPA-PSGVINPTSA-N	No	2.1	458.23	0
91746192	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-CEWJUYEGSA-N	No	0.3	645.315	0
91825573	Calmosine			C10H15FeN2NaO8	C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)O.[Na+].[Fe]	KWDVOSKBHNYJOX-UHFFFAOYSA-M	Yes	NA	370.008	0
91668478	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-VDMQVCGESA-N	No	7.3	628.304	0
91810863	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-INGGLORSSA-N	No	4.2	811.473	0
91746649	7-Oxocholesterol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C	YIKKMWSQVKJCOP-MDABYHHSSA-N	No	7.5	400.334	0
91972180	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-JXDXLELXSA-N	Yes	NA	713.264	0
91820617	Dynphin A (1-13) Acetate			C77H130N24O17	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N.CC(=O)O	OIXVNZBNMIKBJG-XFAGRCNTSA-N	Yes	NA	1663.005	0
91884761	Protopanaxatriol			C30H52O4	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C	SHCBCKBYTHZQGZ-GPTSGRCOSA-N	No	5.9	476.387	0
91927692	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-MIYBPSRQSA-N	No	3.6	868.566	0
91740219	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-UURCFQRRSA-N	No	-0.5	580.179	0
91885471	Apilimod mesylate			C25H34N6O8S2	CC1=CC=CC(=C1)C=NNC2=NC(=NC(=C2)N3CCOCC3)OCCC4=CC=CC=N4.CS(=O)(=O)O.CS(=O)(=O)O	GAJWNIKZLYZYSY-AXTYYQCESA-N	Yes	NA	610.188	0
91895515	Gadoxetic acid			C23H33GdN3O11	CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Gd]	BNPCEPPOQSNMCE-LMOVPXPDSA-N	Yes	NA	685.136	0
91972121	methylcobalamin			C63H92CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+2]	YTKXCKMCOAKYSC-GHSDVTIQSA-M	Yes	NA	1344.596	0
91746274	nicotinic acid mononucleotide			C11H14NO9P	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O	JOUIQRNQJGXQDC-XKNYDFJKSA-N	No	-2.8	335.041	0
91617595	UNII-88121G1PKA			C23H40N4O11	CCCCOC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)O	ISYJGPYKJNWIQE-BNOMVYTKSA-N	No	-3	548.269	0
91886630	12182-82-0			Cr2H2O4	O.O=[Cr]O[Cr]=O	UJRBOEBOIXOEQK-UHFFFAOYSA-N	Yes	NA	169.876	0
91885501	Fidaxomicin			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-VUCVDCOISA-N	No	6.4	1056.425	0
91618179	UNII-Y048945596			Cl3FeH4O2	O.O.[Cl-].[Cl-].[Cl-].[Fe+3]	IJIVUROORPGPBF-UHFFFAOYSA-K	Yes	NA	196.863	0
91886505	MAGNESIUM CITRATE			C6H6MgO7	C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2]	DIXGJWCZQHXZNR-UHFFFAOYSA-L	Yes	NA	213.996	0
91738901	PREGNANETRIOL			C21H36O3	CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O	SCPADBBISMMJAW-HADKPMKRSA-N	No	3.8	336.266	0
91666359	Peramivir			C15H36N4O8	CCC(CC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=O)C.O.O.O.O	UGTYTOKVOXBJBZ-LINPMSLLSA-N	Yes	NA	400.253	0
91886479	calcium tartrate tetrahydrate			C4H12CaO10	C(C(C(=O)[O-])O)(C(=O)[O-])O.O.O.O.O.[Ca+2]	VLBFTBWEFJRAHI-UHFFFAOYSA-L	Yes	NA	260.006	0
91746257	maltotriose			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-GJSXVTDISA-N	No	-6.9	504.169	0
91873479	DIHYDROOUABAIN			C29H46O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O	ZTFGOPUOTATSAL-HJERHWCISA-N	No	-1.2	586.299	0
91746190	cyclic ADP-ribose			C15H21N5O13P2	C1C2C(C(C(O2)N3C=NC4=C3N=CN(C4=N)C5C(C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O	BQOHYSXSASDCEA-JXJGEODYSA-N	No	-5.7	541.061	0
91886540	COENZYME A,S-HEXADECANOATE			C37H65KN7O17P3S	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)[O-])O.[K+]	HJVKHXBDBUXHBT-NNGKVBCISA-M	Yes	NA	1043.301	0
91973803	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-FBYRGYIKSA-N	No	0.9	615.304	0
91884958	Hydroxysafflor Yellow A			C27H32O16	C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O	IAVUBSCVWHLRGE-MFMRYLTCSA-N	No	-3.5	612.169	0
91895267	Koumine			C20H22N2O	CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C	VTLYEMHGPMGUOT-FXWNUWCSSA-N	No	2.5	306.173	0
91826463	Nasalide			C24H31FO6	CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C)F)C	XSFJVAJPIHIPKU-GJEGRFMFSA-N	No	2.5	434.21	0
91971609	Dihydrodiol Ibrutinib			C25H26N6O4	C1CC(CN(C1)C(=O)C(CO)O)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N	NWKPMPRXJGMTKQ-DIAVIDTQSA-N	No	1.7	474.202	0
91746125	Thromboxane B3			C20H32O6	CCC=CCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O	OYPPJMLKAYYWHH-MJRIGTJNSA-N	No	1.9	368.22	0
91971126	coenzyme B12			C72H100CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	OAJLVMGLJZXSGX-SLAFOUTOSA-L	Yes	NA	1578.658	0
91667591	Soravtansine			C42H60ClN3O15S3	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCC(C)(C)SSCCC(C(=O)O)S(=O)(=O)O)C)C)OC)(NC(=O)O2)O	GQSPYHXXAXFCRB-DSIKUUPMSA-N	No	2.5	977.288	0
91744425	Mitrinermin			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-DTQAZKPQSA-N	No	2.3	384.205	0
91758680	Ferric Ammonium Citrate, Brown			C6H10FeNO8	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.N.O.[Fe+3]	DMDVEPIJCJGHPE-UHFFFAOYSA-K	Yes	NA	279.976	0
91663249	UNII-T0I8L1B7J6			C98H71NO50	CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3.C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O	FJSBTGUDRIRATA-HBNMXAOGSA-N	Yes	NA	2062.308	0
91885222	84104-71-2			C30H46O3	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C	HHQJBWYXBWOFJY-ZPCNZXRTSA-N	No	6.9	454.345	0
91885295	Madecassoside			C48H78O20	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	BNMGUJRJUUDLHW-RSQPUIDYSA-N	No	-1.2	974.509	0
91873712	Patent Blue V			C27H31CaN2O7S2+	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Ca+2]	MPFKJBUADKEYLT-UHFFFAOYSA-M	Yes	NA	599.12	1
91864731	Uridine 5'-diphospho-N-acetylgalactosamine disodium salt			C17H25N3Na2O17P2	CC(=O)NC1C(C(C(OC1OP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O.[Na+].[Na+]	HXWKMJZFIJNGES-AMMUOFBGSA-L	Yes	NA	651.045	0
91746423	Reichstein's substance E			C21H32O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O	AWWCEQOCFFQUKS-RNEBMOADSA-N	No	0.8	364.225	0
91981561	Meclizine hydrochloride			C25H31Cl3N2O	[H+].[H+].CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.O.[Cl-].[Cl-]	KDLHYOMCWBWLMM-UHFFFAOYSA-N	Yes	NA	480.15	0
91810857	HYODEOXYCHOLIC ACID			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-PZBLHXAHSA-N	No	4.9	392.293	0
91885467	Mertansine			C35H48ClN3O10S	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O	ANZJBCHSOXCCRQ-ZECVRFPTSA-N	No	2.2	737.275	0
91895283	Conophylline			C44H50N4O10	CCC12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=C5C=C7C(=C6)NC8=C(CC9(C1C(O1)CN1C9C78CC1)CC)C(=O)OC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC	QZRIMAMDGWAHPQ-COCUIDIGSA-N	No	3.7	794.353	0
91972089	DOC Iodide			C21H21IN2O2	CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC.[I-]	FIZZUEJIOKEFFZ-UHFFFAOYSA-M	Yes	NA	460.065	0
91873173	Neoeriocitrin			C27H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	OBKKEZLIABHSGY-BEDUMGIKSA-N	No	-0.9	596.174	0
91972147	tert-Butylamine Hydroiodide			C4H12IN	CC(C)(C)N.I	NLJDBTZLVTWXRG-UHFFFAOYSA-N	Yes	NA	201.001	0
91668177	Rusalatide acetate			C295H449N87O109S3	CC(C)C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(C)N.CC(C)C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(C)N.CC(C)C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)CNC(=O)C(C)N.CC(=O)O.CC(=O)O	AHMIRVCNZZUANP-LPBAWZRYSA-N	Yes	NA	7053.153	0
91634076	D-Glucuro-3,6-lactone			C6H8O6	C(=O)C(C1C(C(C(=O)O1)O)O)O	UYUXSRADSPPKRZ-KKQCNMDGSA-N	No	-1.8	176.032	0
91865076	UNII-DA9G065962			C97H144FN33O19S2	C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC5=CC=CC=C5C=C4)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C6=CC=C(C=C6)F)C(=O)NC(CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O	JJVZSYKFCOBILL-MKMRYRNGSA-N	No	-2.9	2159.078	0
91820354	resolvin D1(1-)			C22H31O5-	CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)[O-])O)O)O	OIWTWACQMDFHJG-CCFUIAGSSA-M	No	3.7	375.217	-1
91826096	Echinomycin			C51H64N12O12S2	CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C	AUJXLBOHYWTPFV-LDUXBRJQSA-N	No	2.7	1100.421	0
91746207	5,6Beta-Dihydro PGI2			C20H34O5	CCCCCC(C=CC1C2CC(OC2CC1O)CCCCC(=O)O)O	RJADQDXZYFCVHV-CBIPHORWSA-N	No	2.9	354.241	0
91746440	D-Ribose 5-phosphate			C5H11O8P	C(C1C(C(C(O1)O)O)O)OP(=O)(O)O	KTVPXOYAKDPRHY-GTRNTEOOSA-N	No	-3.6	230.019	0
91900718	TBOA			C11H16N2O5	C1=CC=C(C=C1)COC(C(C(=O)O)N)C(=O)O.N	NWSNCKZFVJQJRK-OZZZDHQUSA-N	Yes	NA	256.106	0
91617852	UNII-0502PUN0GT			C63H88N2O14	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C.CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)OC1C	CKVMAPHTVCTEMM-GSYGMDRSSA-N	Yes	NA	1096.624	0
91799192	gw 274150			C9H17N3O2S	CC(=NCCC(=S)CCC(C(=O)O)N)N	IQZQJEAFSMXZNF-QMMMGPOBSA-N	No	-3.8	231.104	0
91595874	GTPL7698			C21H21N3O2S	C1CC(CN(C1)C2=C(C=CC=C2C=C3C(=O)NC(=O)S3)C4=CC=CC=C4)N	MCUJKPPARUPFJM-MRXNPFEDSA-N	No	3.6	379.135	0
91663253	Calcium 3-aurothio-2-propanol-1-sulfonate			C6H12Au2CaO8S4	C(C(CS(=O)(=O)[O-])O)[S-].C(C(CS(=O)(=O)[O-])O)[S-].[Ca+2].[Au+].[Au+]	NODDIZKVEMHZOL-UHFFFAOYSA-J	Yes	NA	773.837	0
91885392	858474-14-3			C22H26Cl2N2O2	COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(C4CCCCN4)O.Cl.Cl	WGWOQHWZXLGPNG-UHFFFAOYSA-N	Yes	NA	420.137	0
91746596	Curcumol			C15H24O2	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C	QRMPRVXWPCLVNI-JZAZDWQXSA-N	No	2.8	236.178	0
91972132	Disc3(5)			C25H27IN2S2	CCCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CCC.[I-]	GDEURKKLNUGTDA-UHFFFAOYSA-M	Yes	NA	546.066	0
91827819	1,25-Dihydroxy-19-norvitamin D3			C26H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	PKFBWEUIKKCWEW-ZFRHACPFSA-N	No	5.2	404.329	0
91735630	LASIOCARPINE			C21H33NO7	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O	QHOZSLCIKHUPSU-QPEQYQDCSA-N	No	0.5	411.226	0
91668472	80262-44-8			C36H38N24O13	C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O.O	VIBVRKXIIPYWHA-UHFFFAOYSA-N	Yes	NA	1014.305	0
91827581	ABT-546			C30H48N2O6	CCCCN(CCCC)C(=O)CN1CC(C(C1CC(C)(C)CCC)C(=O)O)C2=CC3=C(C(=C2)OC)OCO3	OAEWNSKRLBVVBV-OBTVHEKISA-N	No	4.1	532.351	0
91881846	AMIPRILOSE HYDROCHLORIDE			C14H28ClNO6	CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C.Cl	RJNRORZRFGUAKL-QQIJRPFSSA-N	Yes	NA	341.161	0
91884726	19666-76-3			C30H52O3	CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C	PVLHOJXLNBFHDX-FRSYONSYSA-N	No	6.9	460.392	0
91800130	UNII-73Q9QTO1N4			C22H30N2O2	CC1=CC=CC(=C1)C(=O)C(C)NC.CC1=CC=CC(=C1)C(=O)C(C)NC	PNSMLQRZOFUCAJ-USJXWOKUSA-N	Yes	NA	354.231	0
91758426	Bleomycin A5			C57H89N19O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O	QYOAUOAXCQAEMW-CXEKERMESA-N	No	-8.8	1439.592	0
91746569	Kaurene			C20H32	CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C	ONVABDHFQKWOSV-GAIHSPJBSA-N	No	6.9	272.25	0
91826478	Digoxigenin bisdigitoxoside			C35H54O11	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C(C3)CCC5C4CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)C)O)O	NTSBMKIZRSBFTA-GEGQXLFLSA-N	No	1.2	650.367	0
91667846	UNII-X070Q7TQO8			C48H58N2O8	COC1=C(C=C2C(=C1)CC(C2=O)CC3CC[N+](CC3)(CC4=CC=CC=C4)[O-])OC.COC1=C(C=C2C(=C1)CC(C2=O)CC3CC[N+](CC3)(CC4=CC=CC=C4)[O-])OC	ZZWITWSOSQKVDB-UHFFFAOYSA-N	Yes	NA	790.419	0
91826482	UNII-Y3XCP46PA8			C17H19Cl2F5N4	C1CN(CCC1NC2=NN=C(C=C2)C(F)(F)F)CC3=CC(=C(C=C3)F)F.Cl.Cl	UOLHGUUKFNZTNS-UHFFFAOYSA-N	Yes	NA	444.091	0
91895409	Tenacigenin B			C21H32O5	CC(=O)C1CCC23C1(C(C(C4C2(O3)CCC5C4(CCC(C5)O)C)O)O)C	FWXVLSDGEDMLQU-NKKJJTMBSA-N	No	0.9	364.225	0
91693747	Chlormequat			C5H13Cl2N	C[N+](C)(C)CCCl.[Cl-]	UHZZMRAGKVHANO-UHFFFAOYSA-M	Yes	NA	157.043	0
91746574	Neosolaniol			C19H26O8	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	TVZHDVCTOCZDNE-DIIGPTBUSA-N	No	-0.9	382.163	0
91885500	MLN4924			C21H25N5O4S	C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4C5CC(C(C5)O)COS(=O)(=O)N	MPUQHZXIXSTTDU-JJMJETSISA-N	No	1.7	443.163	0
91884786	Chikusetsu saponin iva			C42H66O14	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C	YOSRLTNUOCHBEA-HSYIQRBNSA-N	No	4.3	794.445	0
91885311	Ginsenoside Rh1			C36H62O9	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C	RAQNTCRNSXYLAH-SWEUUKRWSA-N	No	4.3	638.439	0
91826471	RU 42698			C29H35NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CCO)O)C5=CC=C(C=C5)N(C)C	ULLTWLWXPJPTQG-VIQYZFISSA-N	No	2.5	445.262	0
91799204	SB 462795			C27H32N4O6S	CC1C(=O)C(CCCN1S(=O)(=O)C2=CC=CC=N2)NC(=O)C(CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3	ZNUUUHUMFLGBOO-MNLRITNHSA-N	No	3.9	540.204	0
91746256	Destruxin A			C29H47N5O7	CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C	XIYSEKITPHTMJT-HFWOUJIZSA-N	No	2.3	577.348	0
91884674	Senegenin			C30H45ClO6	CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C	CWHJIJJSDGEHNS-JUXXGFFYSA-N	No	5.1	536.29	0
91866958	VO-OHpic			C12H19N2O11V+	[H+].C1=CC(=C(N=C1)C(=O)O)O.C1=CC(=C(N=C1)C(=O)O)O.O.O.O.O[VH]=O	QCNGUXCDZCQXOY-UHFFFAOYSA-N	Yes	NA	418.043	1
91873749	Sodium tauroglycocholate			C28H47N2NaO8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	PUODKHBECQMSKY-HDWAWBTBSA-M	Yes	NA	594.295	0
91753603	Galaxolide			C18H26O	CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C	ONKNPOPIGWHAQC-KIYNQFGBSA-N	No	4.8	258.198	0
91746272	HVJGNAHENNXYLP-VLLTZWOLSA-N			C28H32N8O6	C1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O)CC(=O)NCCN	HVJGNAHENNXYLP-VLLTZWOLSA-N	No	0.2	576.244	0
91759531	Chromium(III) acetylacetonate			C15H24CrO6	CC(=CC(=[OH+])C)[O-].CC(=CC(=[OH+])C)[O-].CC(=CC(=[OH+])C)[O-].[Cr]	MJSNUBOCVAKFIJ-LNTINUHCSA-N	Yes	NA	352.098	0
91746587	Cycloartenol			C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	ONQRKEUAIJMULO-UIJAFBIVSA-N	No	9.8	426.386	0
91895359	Specnuezhenide			C31H42O17	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O	STKUCSFEBXPTAY-DTYPFZMBSA-N	No	-2.2	686.242	0
91885462	142872-84-2			C17H16ClN3	C1CN=C(N1)C2=CC3=CC=CC=C3N2C4=CC=CC=C4.Cl	FVYANZLHBVHWTM-UHFFFAOYSA-N	Yes	NA	297.103	0
91603040	N-phenyl-N-[1-(piperidine-1-carbonyl)cyclohexyl]benzamide			C25H30N2O2	C1CCC(CC1)(C(=O)N2CCCCC2)N(C3=CC=CC=C3)C(=O)C4=CC=CC=C4	MJPMVFUYUSYZAK-UHFFFAOYSA-N	No	4.9	390.231	0
91827712	GR55562			C23H26ClN3O2	[H+].CN(C)CCCC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3)O.[Cl-]	NUDSRNNZTVHCKY-UHFFFAOYSA-N	Yes	NA	411.171	0
91808874	Cycloallin			C6H11NO3S	CC1CS(=O)CC(N1)C(=O)O	JYMHODZXTIGVPA-OHYCWAGJSA-N	No	-3.6	177.046	0
91746532	Scirpentriol			C15H22O5	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)O)C)CO	PXEBOIUZEXXBGH-KATZOVBSSA-N	No	-1	282.147	0
91994885	CGP 6085A			C15H20ClNO	[H+].CC1=C(C=C2C(=C1)C=C(O2)C3CCNCC3)C.[Cl-]	CFPTUNSXZUORMF-UHFFFAOYSA-N	Yes	NA	265.123	0
91826996	UNII-915XS7T0OS			C37H58O10	CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)OC(=O)C	NNFJPOSVDKIWPO-GEOUWNACSA-N	No	4.3	662.403	0
91799109	XEN445 hydrochloride			C18H18ClF3N2O3	C1CN(CC1OCC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)C(=O)O.Cl	AZDVVJFKDACBDI-UQKRIMTDSA-N	Yes	NA	402.096	0
91827694	AZD-1208			C21H21N3O2S	C1CC(CN(C1)C2=C(C=CC=C2C=C3C(=O)NC(=O)S3)C4=CC=CC=C4)N	MCUJKPPARUPFJM-PDGQHHTCSA-N	No	3.6	379.135	0
91885284	Alisol B			C30H48O4	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	GBJKHDVRXAVITG-VDPQESLVSA-N	No	4.8	472.355	0
91844660	UNII-9W144SV55B			C24H24FN7O	CC1=NN(C=N1)C2=C(C=C(C=C2)NC3=NC4=C(CCC4C5=CC=C(C=C5)F)C(=N3)NC)OC	NDVMOVOEROCRIO-SFHVURJKSA-N	No	4.7	445.203	0
91885425	GW280264X			C28H41N5O6S	CCCC(C(CC(C)C)C(=O)NC(CCCCNC(=O)OCC1=CC=CC=C1)C(=O)NC2=NC=CS2)N(C=O)O	SKJLITFHSZNZMQ-SGNDLWITSA-N	No	4.1	575.278	0
91884848	Glaucocalyxin B			C22H30O5	CC(=O)OC1C2CCC3C1(C(CC4C3(CCC(=O)C4(C)C)C)O)C(=O)C2=C	LSUXOKVMORWDLT-FYIBGZKDSA-N	No	2.3	374.209	0
91697162	Cyasterone			C29H44O8	CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O	NEFYSBQJYCICOG-JRIAWJDDSA-N	No	1	520.304	0
91872941	H-Thr-Ser-Lys-OH acetate salt			C15H30N4O8	CC(C(C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O)N)O.CC(=O)O	CSLLTNUTBSGPCO-MRUBQFBLSA-N	Yes	NA	394.206	0
91711382	BETAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-WJXMRLDKSA-N	No	2.8	434.21	0
91800179	UNII-RH78DHY1JZ			C44H68O13	CC1CCCOC12CCCC(O2)C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	BRFKTXCAUCYQBT-KIXJXINUSA-N	No	3.4	804.466	0
92045011	N-Lac-Tryptophan			C14H18N2O4	CC(C(=O)NC(CC1CNC2=CC=CC=C12)C(=O)O)O	PZMXCJCHTZSULS-UHFFFAOYSA-N	No	0.8	278.127	0
92045614	ZINC100006452			C26H24N3O3+	C1C(=[NH+]C(=C2N1C(=O)C(N2)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)C5=CC=C(C=C5)O	LKTKKKGLLZZVQX-UHFFFAOYSA-O	No	4.3	426.182	1
92136136	1,2-dihydro-beta-NADP			C21H26N7O17P3-4	C1C(=CC=CN1C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)([O-])[O-])O)O)O)C(=O)N	SNZSFAQYVLPEBZ-NNYOXOHSSA-J	No	-7.3	741.06	-4
92136134	1,6-dihydro-beta-NADP			C21H26N7O17P3-4	C1C=CC(=CN1C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)([O-])[O-])O)O)O)C(=O)N	UADKDCHYFVMAQG-NNYOXOHSSA-J	No	-7.3	741.06	-4
92045456	ZINC104587970			C7H10N3O+	CC1C(=O)N2CC=[NH+]C=C2N1	VVIMJSZRADMSJN-UHFFFAOYSA-O	No	-0.5	152.082	1
92045019	MMV253			C24H32FN9	CC1CN(CCN1C)C2=CN=C(N=C2NC3=NN(C(=C3)C)C)NC4=NC(=C(C(=C4)C5CC5)F)C	HKPQFVAUXAZCDY-OAHLLOKOSA-N	No	4	465.276	0
92132757	indocyanine green			C43H47N2NaO6S2	CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+]	MOFVSTNWEDAEEK-UHFFFAOYSA-M	Yes	NA	774.277	0
92044465	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-MAGGBRLHSA-N	No	-0.4	424.137	0
92043095	Mitiglinide hemicalcium salt			C38H50CaN2O7	C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)[O-].O.[Ca+2]	UAZPLMFRYABXQD-QIEBUCFLSA-L	Yes	NA	686.324	0
92131803	Nebivolol hydrochloride			C22H26ClF2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl	JWEXHQAEWHKGCW-YGONJCDJSA-N	Yes	NA	441.152	0
92131435	Substance P			C63H98N18O13S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N	ADNPLDHMAVUMIW-YJCKPXTISA-N	No	-2.3	1346.728	0
92132738	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-HIIQBPBGSA-N	No	4	718.153	0
92043105	Rumensin			C36H63NaO12	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)[O-])OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C.O.[Na+]	UKNOERUVQVZLSH-WUNIMUABSA-M	Yes	NA	710.422	0
92043568	clodronate disodium tetrahydrate			CH10Cl2Na2O10P2	C(P(=O)(O)O)(P(=O)([O-])[O-])(Cl)Cl.O.O.O.O.[Na+].[Na+]	XWHPUCFOTRBMGS-UHFFFAOYSA-L	Yes	NA	359.892	0
92132718	ryanodine			C25H35NO9	CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	JJSYXNQGLHBRRK-STBNKRBUSA-N	No	-0.5	493.231	0
92131430	Orexin A			C152H243N47O44S4	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(CC2=CN=CN2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C4CSSCC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N5)NC(=O)C(CC(=O)O)NC(=O)C6CCCN6C(=O)C(CC(C)C)NC(=O)C7CCCN7C(=O)C8CCC(=O)N8)C(=O)NC(C(=O)N4)CO)C(C)O)CCCCN)CCC(=O)N)CCCNC(=N)N	OFNHNCAUVYOTPM-PUNNRHMTSA-N	No	-10.1	3559.714	0
92132740	25-HYDROXYVITAMIN D2			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-YSYMYRMTSA-N	No	6	412.334	0
92462493	(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid			C30H48O3	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	NBGQZFQREPIKMG-ZOSLIHTFSA-N	No	8.3	456.36	0
92281781	Curcumenol			C15H22O2	CC1CCC2C13CC(=C(C)C)C(O3)(C=C2C)O	ISFMXVMWEWLJGJ-VIRABCJISA-N	No	2.2	234.162	0
92131781	FOSINOPRIL SODIUM			C30H45NNaO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3.[Na+]	TVTJZMHAIQQZTL-VZCRHUFSSA-M	Yes	NA	585.283	0
92044462	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-CLHVJBGZSA-N	No	0.3	645.315	0
92131209	D-0550			C6H14ClNO4	C1C(C(C(C(N1)CO)O)O)O.Cl	ZJIHMALTJRDNQI-NTBRWAQFSA-N	Yes	NA	199.061	0
92448114	senkyunolide I			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-XGAIZFGOSA-N	No	0.5	224.105	0
92043240	129461-18-3			C24H32F3N3O13	C1=CC(=CC=C1C(=O)NC(COC2C(OC(C(C2O)O)O)CO)COC3C(OC(C(C3O)O)O)CO)C4(N=N4)C(F)(F)F	NPJHSWNPVIJJGQ-WODJRMLFSA-N	No	-3.4	627.189	0
92131260	cinchonine			C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-RUAQEJLXSA-N	No	2.7	294.173	0
92449665	nerylneryl diphosphate	C21784		C20H36O7P2	CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C	OINNEUNVOZHBOX-XBQSVVNOSA-N	No	4.4	450.194	0
92043179	Pristinamycin			C71H84N10O17	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C.CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	MVTQIFVKRXBCHS-XZDBVTHASA-N	Yes	NA	1348.602	0
92030797	solvent blue 38			C32H14CuN8Na2O6S2	C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C(=C([N-]5)N=C7C8=C(C(=CC=C8)S(=O)(=O)[O-])C(=N7)N=C2[N-]3)C=CC=C6S(=O)(=O)[O-])C9=CC=CC=C94.[Na+].[Na+].[Cu+2]	DKBXPLYSDKSFEQ-UHFFFAOYSA-L	Yes	NA	778.957	0
92043346	19746-33-9			C12H20Cl2N2O4	C1=COC(=C1)C(=O)CNCCCCC(C(=O)O)N.Cl.Cl	HRTZJJIVKJREPV-WWPIYYJJSA-N	Yes	NA	326.08	0
92043642	3672-15-9			C6H13O9P	C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O	NBSCHQHZLSJFNQ-WHZQZERISA-N	No	-4.2	260.03	0
92131287	Formosanin C			C51H82O20	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1	OZIHYFWYFUSXIS-YWLRULTRSA-N	No	0.2	1014.54	0
92043103	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-CNYQIRROSA-N	No	4.2	811.473	0
92043456	Ponicidin			C20H26O6	CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C	WHRDRHNMTIXZNY-CJZVHFPTSA-N	No	0.6	362.173	0
92043068	potassium canrenoate			C22H29KO4	CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC4(CCC(=O)[O-])O)C.[K+]	JTZQCHFUGHIPDF-FLOOSNBMSA-M	Yes	NA	396.17	0
92329211	CEFIXIME			C16H15N5O7S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	OKBVVJOGVLARMR-CPAGPLPBSA-N	No	-0.7	453.041	0
92043200	GADOTERIDOL			C17H32GdN4O7	CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O.[Gd]	ZGFNGGUWNROSAD-UHFFFAOYSA-N	Yes	NA	562.151	0
92043320	PHALLOIDIN			C35H48N8O11S	CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O	KPKZJLCSROULON-HPGKBWJOSA-N	No	-1.7	788.316	0
92043230	Syringomycin E			C53H85ClN14O17	CCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CCC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)C(C(=O)O)O)C(CCl)O)O	YMFYPHGOLKNWQN-OIZKQZKFSA-N	No	-3	1224.591	0
92403971	Sibrafiban			C20H28N4O6	CCOC(=O)COC1CCN(CC1)C(=O)C(C)NC(=O)C2=CC=C(C=C2)C(=NO)N	WBNUCLPUOSXSNJ-ZDUSSCGKSA-N	No	1	420.201	0
92131100	SB 743921			C31H34Cl2N2O3	CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=C(C(=O)C3=C(O2)C=C(C=C3)Cl)CC4=CC=CC=C4)C(C)C.Cl	MLMZVWABFOLFGV-JCOPYZAKSA-N	Yes	NA	552.195	0
92402739	Temocapril			C23H28N2O5S2	CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3	FIQOFIRCTOWDOW-QWFCFKBJSA-N	No	1	476.144	0
92131259	cefditoren pivoxil			C25H28N6O7S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	AFZFFLVORLEPPO-MIEYVXFHSA-N	No	4.7	620.118	0
92043535	MURABUTIDE			C23H40N4O11	CCCCOC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C	ZDSXRJABOCTJTD-JREXWZMHSA-N	No	-2.1	548.269	0
92044463	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-WNDRHIBVSA-N	No	0.9	615.304	0
92044413	Deforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-PTLPWOMISA-N	No	5.9	989.563	0
92132748	HYDROXOCOBALAMIN			C62H90CoN13O15P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]	DQOCFCZRZOAIBN-WZHZPDAFSA-L	Yes	NA	1346.575	0
92131456	7-Aminoactinomycin D			C62H87N13O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N	YXHLJMWYDTXDHS-JGEVJXLMSA-N	No	3.1	1269.639	0
92212925	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-QOMJOESBSA-N	No	1.2	656.156	0
92213238	ETHYLKETOCYCLAZOCINE			C19H25NO2	CCC12CCN(C(C1C)C(=O)C3=C2C=C(C=C3)O)CC4CC4	SEJUQQOPVAUETF-JLBUNGTFSA-N	No	4	299.189	0
92043091	NA			C58H80F3N15O11	CC(C)CC(CNC(CC(C)C)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C4CC5=C(CN4)NC6=CC=CC=C56.C(=O)(C(F)(F)F)O	ZHNRKEKBKBWCMF-LBEDRETESA-N	Yes	NA	1219.611	0
92043891	Diadenosine triphosphate ammonium salt			C20H30N11O16P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O.N	PKSQTRWRSNNYCW-AHKIGRPSSA-N	Yes	NA	773.108	0
92132024	Amrubicinol			C25H27NO9	CC(C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=CC=CC=C4C3=O)O)OC5CC(C(CO5)O)O)N)O	HSDGDISMODBEAN-RKHUSRFPSA-N	No	0.9	485.169	0
92004728	Brofenvinfors			C12H14BrCl2O4P	CCOP(=O)(OCC)OC(=CBr)C1=C(C=C(C=C1)Cl)Cl	ORDKAVSHIKNMAN-WQLSENKSSA-N	No	3.2	401.919	0
92021386	2',2'-Difluorodeoxyuridine		HMDB0060727	C9H10F2N2O5	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F	FIRDBEQIJQERSE-JHYUDYDFSA-N	No	-1.3	264.056	0
92002571	Bornaprine			C21H32ClNO2	[H+].CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C3=CC=CC=C3.[Cl-]	ODVPRPWQGNOPAY-UHFFFAOYSA-N	Yes	NA	365.212	0
92043431	GANAXOLONE			C22H36O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C	PGTVWKLGGCQMBR-DFTCEIPHSA-N	No	5	332.272	0
92043330	18404-43-8			C29H44O7	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O	NQOMDNMTNVQXRR-FVZGFKBTSA-N	No	2.5	504.309	0
92043400	5,5'-Dihydroxylysinonorleucine			C12H25N3O6	C(CC(C(=O)O)N)C(CNCC(CCC(C(=O)O)N)O)O	COYAOJMPFAKKAM-QLEHZGMVSA-N	No	-7.2	307.174	0
92042742	N-acetyl-4-O-acetylneuraminic acid	C04015		C13H21NO10	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)OC(=O)C	LVBIMVQYUKOENY-OABCVWDLSA-N	No	-2.9	351.117	0
92043370	UVEDALIN			C23H28O9	CC1C(O1)(C)C(=O)OC2C3C(C=C(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C	JIEVJXRUYDZFTD-XDOJEHJTSA-N	No	1.9	448.173	0
92043141	100743-65-5			C16H19Br2N4NaO4S	CCN(CCCS(=O)(=O)[O-])C1=CC=C(C=C1)N=NC2=C(C=C(C=N2)Br)Br.O.[Na+]	KGTTXNKQGIZBAV-UHFFFAOYSA-M	Yes	NA	545.937	0
92043121	Isocyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)OC(C(C(=O)N1)NC)C(C)CC=CC)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	QEKLELUAISGHEL-NNDZDONXSA-N	No	7.6	1201.841	0
92136173	Luxol fast blue mbs			C62H50CuN14O6S2-2	CC1=CC=CC=C1NC(=[NH+]C2=CC=CC=C2C)N.CC1=CC=CC=C1NC(=[NH+]C2=CC=CC=C2C)N.C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=C(C(=CC=C8)S(=O)(=O)[O-])C(=N7)N=C2[N-]3)C9=C4C=CC=C9S(=O)(=O)[O-].[Cu]	NUZINFQKZFLAHA-UHFFFAOYSA-N	Yes	NA	1213.278	-2
92043924	FdUMP			C9H11FN2NaO8P	C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)[O-])O.[Na+]	MMBCLHTXMDSSCH-VWZUFWLJSA-M	Yes	NA	348.013	0
92223267	20-hydroxyleukotriene B4			C20H32O5	C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO	PTJFJXLGRSTECQ-OLZRQKBQSA-N	No	2.5	352.225	0
92044016	Bistheonellide A			C74H128O20	CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC	CNXAVQHYRALFDY-FZBVXCEASA-N	No	9.9	1336.9	0
92178844	05/12/4304			C13H18O6	C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O	GKHCBYYBLTXYEV-WJTVCTBASA-N	No	-0.7	270.11	0
92134854	Vanadyl acetylacetonate			C10H18O4V+2	CC(=CC(=[OH+])C)O.CC(=CC(=[OH+])C)O.[V]	OMBHOHZFQAHZFE-UHFFFAOYSA-P	Yes	NA	253.064	2
92043096	Kahalalide F			C75H124N14O16	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C	RCGXNDQKCXNWLO-NJUUWEAHSA-N	No	7.4	1476.932	0
92484182	Ponicidin			C20H26O6	CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C	WHRDRHNMTIXZNY-ISUYKJBHSA-N	No	0.6	362.173	0
92211238	PD 135158			C35H44N4O6	CC1(C2CCC1(C(C2)OC(=O)NC(C)(CC3=CNC4=CC=CC=C43)C(=O)NCC(C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C	NNTPEWZUKRSTMM-VVUNRPKCSA-N	No	4.8	616.326	0
92043390	ingenol			C20H28O5	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO	VEBVPUXQAPLADL-IXWLUIHUSA-N	No	0.2	348.194	0
92461203	Arimoclomol			C14H20ClN3O3	C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])Cl)O	SGEIEGAXKLMUIZ-YZGLPLCXSA-N	No	1.2	313.119	0
92135919	UNII-5DY91Y7601			C57H89N19O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O	QYOAUOAXCQAEMW-DDZPZTJXSA-N	No	-8.8	1439.592	0
92043458	Dihydrodigoxin			C41H66O14	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8CC(=O)OC8)O)C)O)C)C)C)O)O	QYVJGQUFXQMOOE-STPZNEFBSA-N	No	1.8	782.445	0
92143189	Lupanine			C15H24N2O	C1CCN2CC3CC(C2C1)CN4C3CCCC4=O	JYIJIIVLEOETIQ-XJFOESAGSA-N	No	1.6	248.189	0
92174072	6 -7 -Dihydroxybergamottin			C21H22O6	CC(=CCCC(=CCOC1=CC(=O)OC2=CC3=C(C=C21)C(=C(O3)O)O)C)C	AUZPHAXYXPXQGF-NTUHNPAUSA-N	No	5	370.142	0
92043128	padeliporfin			C37H41N5O9PdS-2	CCC1C(C2=NC1=CC3=C(C(=C([N-]3)C(=C4C(C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C(=O)C)C)C)CCC(=O)[O-])CC(=O)OC)C(=O)NCCS(=O)(=O)[O-])C)C.[Pd+2]	MZRDSGWDVDESRC-VNWQTDIGSA-J	Yes	NA	837.166	-2
92449689	(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene	C21732		C30H50O2	CC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)CCC=C(C)CCC2C(O2)(C)C	KABSNIWLJXCBGG-OQSIWNGOSA-N	No	9	442.381	0
92132075	Kojibiose			C12H22O11	C(C1C(C(C(C(O1)OC(C=O)C(C(C(CO)O)O)O)O)O)O)O	PZDOWFGHCNHPQD-XRYHAFIBSA-N	No	-5	342.116	0
92043238	Verticillin A			C30H28N6O6S4	CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C)O	IMGTYEJTVRXGLW-HSVMCGIDSA-N	No	1	696.095	0
92044474	Tos-Gly-Pro-Arg-ANBA-IPA			C30H41N9O8S	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC3=CC(=C(C=C3)[N+](=O)[O-])C(=O)NC(C)C	DYZFADUXBXXXMO-ZCYQVOJMSA-N	No	0.7	687.28	0
92044466	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-BKGDODAPSA-N	No	-1.4	440.132	0
92131301	Punicalin			C34H22O22	C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O	IQHIEHIKNWLKFB-OBOTWMKHSA-N	No	-0.3	782.06	0
92132426	Neogambogic acid			C38H46O9	CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)O)C)C	BLDWFKHVHHINGR-VCFIDTFVSA-N	No	6.3	646.314	0
92043364	Falcarindiol			C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-OQDIJTRPSA-N	No	4.4	260.178	0
92460002	CPCCOEt			C13H13NO4	CCOC(=O)C12CC1C(=NO)C3=CC=CC=C3O2	FXCTZFMSAHZQTR-DRYKPYBASA-N	No	1.9	247.084	0
92044441	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-HYHNWAPVSA-N	No	0.6	1663.492	0
92288196	Curcumol			C15H24O2	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C	QRMPRVXWPCLVNI-LXFSFDBISA-N	No	2.8	236.178	0
92043080	Cinobufotalin			C26H34O7	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6	KBKUJJFDSHBPPA-BVJBAGOWSA-N	No	2.1	458.23	0
92131836	BETAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-KDVPXDGVSA-N	No	2.8	434.21	0
92136223	Benzylpenicilloic acid			C16H20N2O5S	CC1(C(NC(S1)C(C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C	HCYWNSXLUZRKJX-LWNNLKQOSA-N	No	-1.1	352.109	0
92131257	Agnuside			C22H26O11	C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O	GLACGTLACKLUJX-XVQDYPIXSA-N	No	-1.1	466.148	0
92852614	14,15-Eet			C20H32O3	CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O	JBSCUHKPLGKXKH-JFWCGFLMSA-N	No	5.3	320.235	0
92529424	Dehydrodiisoeugenol			C20H22O4	CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC	ITDOFWOJEDZPCF-PDCNXBEUSA-N	No	4.4	326.152	0
92536013	MAFP			C21H36FO2P	CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F	KWKZCGMJGHHOKJ-WTIHWRCNSA-N	No	6.9	370.244	0
92529179	Kaurenoic acid			C20H30O2	CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O	NIKHGUQULKYIGE-SLBIIXIFSA-N	No	5.4	302.225	0
92854547	Deltaline			C27H41NO8	CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C	DTTPWCNKTMQMTE-TYNNPWLESA-N	No	0.6	507.283	0
93481617	Phenol,4-[[(3S,4R)-4-(4-fluorophenyl)-3-piperidinyl]methoxy]-2-methoxy-			C19H22FNO3	COC1=C(C=CC(=C1)OCC2CNCCC2C3=CC=C(C=C3)F)O	DTXXMQRFTUCBHG-WMLDXEAASA-N	No	3.3	331.158	0
93971978	Ximelagatran			C24H35N5O5	CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N	ZXIBCJHYVWYIKI-CTNGQTDRSA-N	No	2.2	473.264	0
95359683	Lithospermic acid			C27H22O12	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	UJZQBMQZMKFSRV-WDMOTZMRSA-N	No	2.8	538.111	0
95359671	Neochamaejasmin B			C30H22O10	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O	RNQBLQALVMHBKH-QUKNIHFLSA-N	No	4.6	542.121	0
95371629	Neoline			C24H39NO6	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC	XRARAKHBJHWUHW-SMCICNQZSA-N	No	-0.1	437.278	0
97547130	21-Desacetyl Deflazacort			C23H29NO5	CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)CO	KENSGCYKTRNIST-AXEBOABBSA-N	No	1.4	399.205	0
98045048	ZINC100029128			C14H14N3O2+	CC1C(=O)[N+]2=CC(=NC=C2N1)C3=CC=C(C=C3)OC	PPIVCXMJVTVPRJ-UHFFFAOYSA-O	No	2	256.109	1
98042587	CEFTRIAXONE SODIUM			C18H16N8O7S3-2	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]	VAAUVRVFOQPIGI-ONNSZKPLSA-L	No	0.3	552.03	-2
98042556	coenzyme B12			C72H100CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	OAJLVMGLJZXSGX-RSVLQMJMSA-L	Yes	NA	1578.658	0
98090271	Norbuprenorphine			C25H35NO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O	YOYLLRBMGQRFTN-YKUMLUJGSA-N	No	3.8	413.257	0
98464894	Daunomycinol			C27H31NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(C)O)O)N)O	HJEZFVLKJYFNQW-BDKNZTIZSA-N	No	1.8	529.195	0
98047251	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-PYQDGUMHSA-N	No	-0.4	540.184	0
98047158	Saxagliptin			C18H25N3O2	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	QGJUIPDUBHWZPV-HXDJVDLCSA-N	No	0.7	315.195	0
98179087	Geniposide			C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-TYYARJOLSA-N	No	-2.3	388.137	0
98053120	k-252b			C26H19N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)O)O	AMSOPBXQXSAAAC-OJTSAMLISA-N	No	2.4	453.132	0
98053103	k-252a			C27H21N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O	KOZFSFOOLUUIGY-PNKDDGGRSA-N	No	2.8	467.148	0
98042565	prednisolone sodium phosphate			C21H27O8P-2	CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O	JDOZJEUDSLGTLU-YDAVOWJHSA-L	No	-0.2	438.144	-2
98047147	Albiflorin			C23H28O11	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	QQUHMASGPODSIW-AHHUILOFSA-N	No	-1	480.163	0
98082461	A 967079			C12H14FNO	CCC(=NO)C(=CC1=CC=C(C=C1)F)C	HKROEBDHHKMNBZ-VMXLIBDNSA-N	No	3.2	207.106	0
98070685	Prajmaline			C23H33N2O2+	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O	UAUHEPXILIZYCU-GSPNQRMKSA-N	No	2.7	369.254	1
98118857	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-AZBXVDSJSA-N	No	-1.4	440.132	0
98042561	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-XAJJJFFGSA-N	No	5.4	769.44	0
98170173	Mr-1453			C19H23NO2	CC1C2CC3=C(C1(CCN2CC4=COC=C4)C)C=C(C=C3)O	MSBGXQSDBDHIGV-FASAQXTFSA-N	No	2.4	297.173	0
98050365	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-UKYCWZGTSA-N	No	-1.4	440.132	0
98047133	Silicristin			C25H22O10	COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O	BMLIIPOXVWESJG-SELBWQTGSA-N	No	2.1	482.121	0
98005952	VTP-27999			C26H41ClN4O5	CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(C3=CC(=CC=C3)Cl)OCCNC(=O)OC	NXWASIVXQMMPLM-NAMDQGSHSA-N	No	2.6	524.277	0
98125788	Benzoylecgonine isopropyl ester			C19H25NO4	CC(C)OC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3	NGJWCZYRIKMKEP-WCXIOVBPSA-N	No	3.1	331.178	0
98054421	Silydianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-YDPSXGKYSA-N	No	0.8	482.121	0
98066311	Wilforlide A			C30H46O3	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C	HHQJBWYXBWOFJY-ACXVHNPGSA-N	No	6.9	454.345	0
98221874	Handelin			C32H40O8	CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3	SZQWAXGDCUONOB-VLZGHQITSA-N	No	2.9	552.272	0
98054532	Sdz-ict-322			C17H18N2O3	CN1C2CC(CC1C3C2O3)OC(=O)C4=CNC5=CC=CC=C54	NVYPANNIKFKQTB-QAXBPBEHSA-N	No	2.8	298.132	0
98135881	Aconine			C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-SEIGXCQVSA-N	No	-2.5	499.278	0
99116731	Arlacel A			C24H42O5	CCCCCCCCC=CCCCCCCCC(=O)OC1COC2C1OCC2O	JDRAOGVAQOVDEB-JWKOROELSA-N	No	6.4	410.303	0
99121954	EB1089			C30H46O3	CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O	LVLLALCJVJNGQQ-POJUXOSASA-N	No	5.8	454.345	0
99117453	D-Fructosazone			C18H22N4O4	C1=CC=C(C=C1)NN=CC(=NNC2=CC=CC=C2)C(C(C(CO)O)O)O	BZVNQJMWJJOFFB-BUTBMNBVSA-N	No	1.9	358.164	0
99716103	DTLET			C34H48N6O10	CC(C)CC(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)N	WJEFCEUSQYDJIF-DQSGOBRISA-N	No	-2.6	700.343	0
99639195	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-QHBOYZGDSA-N	No	7.3	628.304	0
99937814	Chebulinic acid			C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-AVXZFDTDSA-N	No	0.7	956.113	0
99639198	NA			C20H28O4	CC1(C2CC(C34C(C2(CCC1=O)C)CCC(C3O)C(=C)C4=O)O)C	UCDVIBNDYLUWFP-QMWBJRNUSA-N	No	1.7	332.199	0
99738394	Eupalinolide A			C24H30O9	CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2	HPWMABTYJYZFLK-QKEMMMBMSA-N	No	1.2	462.189	0
100090560	estradiol cypionate			C26H36O3	CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	UOACKFBJUYNSLK-YBTKJZEMSA-N	No	7.1	396.266	0
100914982	Choline O-sulfate			C5H14NO4S+	[H+].C[N+](C)(C)CCOS(=O)(=O)[O-]	WXCQAWGXWVRCGP-UHFFFAOYSA-O	Yes	NA	184.064	1
100810484	Corilagin			C27H22O18	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O	TUSDEZXZIZRFGC-DVDWIPDLSA-N	No	0.1	634.081	0
100988942	Chebulagic acid			C41H30O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	HGJXAVROWQLCTP-LLGRBVSMSA-N	No	0.4	954.097	0
100989250	IDN-5109			C44H57NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C5(C2(C)C)C(C1OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C	BWKDAMBGCPRVPI-KLXYRROISA-N	No	3.7	871.363	0
100956408	TVP-1022			C13H15NO2S	CS(=O)(=O)N(CC#C)C1CCC2=CC=CC=C12	USVOYPBHYXTDPH-ZDUSSCGKSA-N	No	1.5	249.082	0
100962152	Saikosaponin K			C54H88O22	CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)C	WOGQWUCNZXPTHJ-LTHQRLMZSA-N	No	0.1	1088.577	0
100978726	RXP-407			C21H30N4O8P-	CC(CP(=O)(C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N=C(C)[O-])O)C(=O)NC(C)C(=O)N	OCAZUTUOYLAIOA-MIOCFURKSA-M	No	-0.5	497.18	-1
100920647	DC-41-33			C59H71FN12O8S2	CC(C)(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=N4)NC(=O)C(CC5=CC=C(C=C5)F)N)C(=O)NC(CC6=CC7=CC=CC=C7C=C6)C(=O)N	NDESPEIKGSIIND-PWIHOCDHSA-N	No	4.5	1158.494	0
100935408	SP-18904			C27H36O7	CC1=C(C2=C(C(=O)C1=O)C(C3CCC(C3C2O)(C)O)(C)CCC=C(CCC=C(C)C)C(=O)O)O	VEDHTPZUNFZLHZ-RXHSOBDCSA-N	No	2.8	472.246	0
100621776	diplodiatoxin			C18H28O4	CC1CC(C2C(C1)C=C(C(C2(C)C(=O)CCO)C(=O)O)C)C	SFTQDPVLDKOILY-IBHGEBJCSA-N	No	2.3	308.199	0
100952228	DMS-Cl			C17H16ClNO6S	COC1=C(C=C2C(=C1)CN(C2=O)C3=CC(=C(C=C3)S(=O)(=O)Cl)OC)OC	XPINIUNEGQRECW-UHFFFAOYSA-N	No	2.4	397.039	0
100932252	Dimethyltin(IV)			C2H12Sn	[HH].[HH].C.C.[Sn]	FMCRASAXHBHXQA-UHFFFAOYSA-N	Yes	NA	155.996	0
100915314	HIV-1 Tat(1-9)			C43H68N10O17S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CCSC)N	FBRBBGLUJRXRGJ-MQMIXWJCSA-N	No	-5.3	1028.448	0
100920621	GNETIN C			C28H22O6	C1=CC(=CC=C1C=CC2=CC3=C(C(C(O3)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)C(=C2)O)O	KVGHRSAHESCTFR-PXXWLXOCSA-N	No	5.4	454.142	0
100935409	SP-18905			C27H36O7	CC1=C(C2=C(C(=O)C1=O)C(C3CCC(C3C2O)(C)O)(C)CCC=C(CCC=C(C)C)C(=O)O)O	VEDHTPZUNFZLHZ-OCGRYZQVSA-N	No	2.8	472.246	0
100915999	alpha-Ketoglutarate cyanohydrin			C6H7NO5	C(CC(C#N)(C(=O)O)O)C(=O)O	HAVSBZXNYBDCOK-UHFFFAOYSA-N	No	-1.2	173.032	0
100934925	Nigerosyl maltose			C24H42O21	C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)O)O)O)O)O	PMGIWOSYGOTCIM-TWRBZWEKSA-N	No	-8.8	666.222	0
100930054	SKF-99085			C32H60O7P2	CC(C)CO[P+](C(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)[P+]([O-])(OCC(C)C)OCC(C)C)([O-])OCC(C)C	KBGSIEWLZRZWTM-UHFFFAOYSA-N	No	9.2	618.381	0
100956132	8-Methylpyridoxatin			C16H23NO3	CC1CC(C(C(C1)(C)C=C)C2=C(C=CN(C2=O)O)O)C	RUYMPIIPQAXOTF-CIGZNWKYSA-N	No	3.2	277.168	0
100934749	PPi3			C29H47N4O9P	CC(C)CC(NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)(O)OC(CC1=CC=CC=C1)C(=O)OC	SGKZZKPYLILTJX-JPMIEVGJSA-N	No	2.2	626.308	0
100914126	BMS-183743			C19H35O6PS	CCC(=CCCC(=CCCC(=CCCCC([P+](O)(O)[O-])S(=O)(=O)O)C)C)C	YIMPBNSVLQGLMR-HGAGMUQNSA-N	No	4.3	422.189	0
100982150	UNII-3FXB8Y6V52			C12H24N4O7	C(CC(C(=O)O)NCC(=O)C(C(C(CO)O)O)O)CN=C(N)N	UEZWWYVAHKTISC-JZKKDOLYSA-N	No	-6.5	336.164	0
101188406	1,1-Dimethylpropanedisiloxane			C2H10OSi2	C[SiH](C)O[SiH3]	BPMGYFSWCJZSBA-UHFFFAOYSA-N	No	NA	106.027	0
101033550	Ferrous ascorbate			C12H14FeO12	C(C(C1C(=C(C(=O)O1)O)O)O)O.C(C(C1C(=C(C(=O)O1)[O-])[O-])O)O.[Fe+2]	RFBYLSCVRUTUSB-ZZMNMWMASA-L	Yes	NA	405.983	0
101136808	Cycloheptaamylose			C42H70O35	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O	WHGYBXFWUBPSRW-OYBHPSSDSA-N	No	-15	1134.37	0
101102794	evans blue			C34H24N6Na4O14S4	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)[O-])[O-])C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)[O-])[O-].[Na+].[Na+].[Na+].[Na+]	ATNOAWAQFYGAOY-UHFFFAOYSA-J	Yes	NA	959.982	0
101150226	Cryptochrome			C40H56O3	CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C3C=C4C(CCCC4(O3)C)(C)C	KCYOZNARADAZIZ-AORCMSSWSA-N	No	10.2	584.423	0
101320272	METHICILLIN SODIUM			C17H19N2NaO6S	CC1(C(N2C(S1)C(C2=O)N=C(C3=C(C=CC=C3OC)OC)[O-])C(=O)O)C.[Na+]	MGFZNWDWOKASQZ-UMLIZJHQSA-M	Yes	NA	402.086	0
101417452	TRYPAN BLUE			C34H24N6Na4O14S4	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)[O-])N)[O-])C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)[O-])N)[O-].[Na+].[Na+].[Na+].[Na+]	GLNADSQYFUSGOU-UHFFFAOYSA-J	Yes	NA	959.982	0
101307877	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-KPKMWDGOSA-N	No	6.9	785.352	0
101000161	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-AOKXCVIBSA-N	No	1	915.519	0
101148308	LG-268			C24H29NO2	CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)C3(CC3)C4=CC=CC(=N4)C(=O)O	VUJSLOPLJLIJEP-UHFFFAOYSA-N	No	6.4	363.22	0
101282728	Milbemycin D			C33H48O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C(C)C	BWCRYQGQPDBOAU-JEPCNQICSA-N	No	4.1	556.34	0
101290188	milbemycin alpha10			C37H49NO9	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)COC(=O)C6=CC=CN6)C(=O)O3)O)C)C)C	GBWJSZIODNWKON-OQEBJJLBSA-N	No	3.7	651.341	0
101290189	milbemycin alpha9			C36H47NO9	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)COC(=O)C6=CC=CN6)C(=O)O3)O)C)C)OC1C	CKRJPYYQWZCUGP-CURYATDZSA-N	No	3.2	637.325	0
101209015	2,5-Dihydroxybenzenesulfonate			C6H5O5S-	C1=CC(=C(C=C1O)S(=O)(=O)O)[O-]	IKQCSJBQLWJEPU-UHFFFAOYSA-M	No	1.2	188.986	-1
101004407	Aurothiomalate			C4H5AuO4S	C(C(C(=O)O)S)C(=O)[O-].[Au+]	XJHSMFDIQHVMCY-UHFFFAOYSA-M	Yes	NA	345.957	0
101327128	Dicloxacillin sodium			C19H16Cl2N3NaO5S	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O)[O-].[Na+]	GXOMMGAFBINOJY-SLINCCQESA-M	Yes	NA	491.009	0
101282739	Filipin II			C35H58O10	CCCCCCC1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O	YMIXNQVKVPYZHL-YWSRBNGNSA-N	No	4	638.403	0
101038809	EMycin E			C19H18O4	CC1CC2=C(C(=O)C1)C(=C(C=C2)O)C3C4=C(CO3)C(=CC=C4)O	PSIRSIGHIADHPZ-APBUJDDRSA-N	No	2.7	310.121	0
101326594	veratridine			C36H51NO11	CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O	FVECELJHCSPHKY-XKOLDEENSA-N	No	1	673.346	0
101039064	Bastadin 16			C34H27Br5N4O8	C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C=CC1=C5)O)Br)Br)O)Br	AJMQODPAUXMBSS-ATXSJROWSA-N	No	9.5	1017.77	0
101499101	14-epi-19-nortachysterol			C27H42O	CC(C)C(C)C=CC(C)C1CCC2C1(CCC=C2C=CC3=CCCC(C3)O)C	ZVHJKZDODLVSDJ-FBPYQYLUSA-N	No	7.3	382.324	0
101005224	Withanolide 1			C30H40O8	CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C(C5C6(C4(C(=O)C=CC6O)C)O5)OC(=O)C)C)O)C	SHUUIGOWNXWQBK-RFPVSNSDSA-N	No	2.7	528.272	0
101336417	NAADPH			C21H29N6O18P3	C1C=CN(C=C1C(=O)O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O	XIOOWIZIIAKBFO-HISDBWNOSA-N	No	-6.2	746.075	0
101306935	Bilobalide			C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-UENZXRCTSA-N	No	-0.3	326.1	0
101272399	Alexa Fluor 546			C44H48Cl3N4O14S3+	CC1CC(NC2=C1C=C3C(=C4C=C5C(CC(N=C5C(=C4OC3=C2S(=O)(=O)O)S(=O)(=O)O)(C)C)C)C6=C(C(=C(C(=C6Cl)SCC(=[NH+]CCCCCC(=O)ON7C(=O)CCC7=O)O)Cl)Cl)C(=O)O)(C)C	CXBKEJPWEWPUIA-UHFFFAOYSA-O	No	5.2	1057.139	1
101280135	neoisomidecamycin			C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC(C=CC(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	QGBBTOCKLLZIPJ-LQBNKYLSSA-N	No	2.5	813.451	0
101005525	timosaponin AIII			C39H64O13	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1	MMTWXUQMLQGAPC-LHYJNSAFSA-N	No	3.3	740.435	0
101289749	Enniatin A			C36H63N3O9	CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)CC)C)C(C)C	TWHBYJSVDCWICV-PSEZSTTJSA-N	No	7.6	681.456	0
101143062	11-oxo-ETE			C20H30O3	CCCCCC=CC=CC(=O)CC=CCC=CCCCC(=O)O	SFIBXKABWRNYKQ-RLZWZWKOSA-N	No	5.1	318.219	0
101014676	HU-308			C27H42O3	CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)C2C=C(C3CC2C3(C)C)CO)OC	CFMRIVODIXTERW-ITAUSPCMSA-N	No	7.4	414.313	0
101282732	Menogarol			C28H31NO10	CC1(CC(C2=C(C1)C=C3C(=C2O)C(=O)C4=C(C=C5C(=C4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)OC)O	LWYJUZBXGAFFLP-OEQFAACTSA-N	No	0.8	541.195	0
101213139	cobinamide			C48H72CoN11O8+2	CC1=C2C(C(C(=N2)C=C3C(C(C(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)NCC(C)O)CC(=O)N)(C(C4CCC(=O)N)(C)CC(=O)N)C)C)N3)(C)CC(=O)N)CCC(=N)[O-])(C)C)CCC(=O)N.[Co+3]	CLBPNOGLNGORHM-JFYQDRLCSA-M	Yes	NA	989.49	2
101297631	Diosbulbin B			C19H20O6	CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6	QEANLIISUSNNDX-QLDJHULOSA-N	No	1.9	344.126	0
101126429	68325-34-8			C47H72O19	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C(=O)O)O)O)O)O)O	DBYXZCXUSIFREJ-LLUJNARNSA-N	No	1.5	940.467	0
101116159	Brilliant Blue			C37H35N2Na2O9S3+	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+]	SGHZXLIDFTYFHQ-UHFFFAOYSA-M	Yes	NA	793.13	1
101281355	Koumine			C20H22N2O	CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C	VTLYEMHGPMGUOT-XCNGAKDKSA-N	No	2.5	306.173	0
101297632	Picrinine			C20H22N2O3	CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)C(=O)OC	BDXYPHKGNUGUFG-BISQCJCYSA-N	No	2.1	338.163	0
101375997	Tomatine			C50H83NO21	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1	REJLGAUYTKNVJM-NUKVSUKUSA-N	No	-0.7	1033.546	0
101297579	Verticine			C27H45NO3	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O	IUKLSMSEHKDIIP-HGLVFKEXSA-N	No	4.1	431.34	0
101316758	Enterocin			C22H20O10	COC1=CC(=O)OC(=C1)C2C3(CC4C(C2(C(C3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O	CTBBEXWJRAPJIZ-IRNAYRMHSA-N	No	-0.9	444.106	0
101007032	CP-101680			C30H44Cl2N12O9	C1C(NC(=NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC3=CC(=C(C=C3)Cl)Cl)C(=O)N2)CO)CO)NC(=O)CC(CCCN)N	AZXYXKFXTWLUOM-WJJXZDHGSA-N	No	-3.3	786.273	0
101316975	LYMPHAZURIN			C27H32N2NaO6S2+	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)[O-].[Na+]	NLUFDZBOHMOBOE-UHFFFAOYSA-N	Yes	NA	567.16	1
101464394	PSB-1115			C14H13KN4O5S	CCCN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O)N=C1[O-].[K+]	CJOWSBOERSTJAR-UHFFFAOYSA-M	Yes	NA	388.024	0
101268397	Vertilmicin			C22H43N5O7	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)C(C)N)N)N	QVRLHIRFLRXFIW-OFMFRWEUSA-N	No	-3.8	489.316	0
101260859	ENDRIN			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-WXTGYIQRSA-N	No	3.7	379.868	0
101046838	JBP-923			C8H14N2O5	C1C(CNC1C(=O)NC(CO)C(=O)O)O	UVSBYUFDCGZIMR-VZLNHYCJSA-N	No	-4.6	218.09	0
101176595	H-189			C62H93N17O12	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C(C)C)NC(=O)CC(C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)C6CCCN6)O	PZJOKAFPZVCZBJ-FNQNFYGCSA-N	No	-0.8	1267.719	0
101286200	Curcumol			C15H24O2	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C	QRMPRVXWPCLVNI-SBJFKYEJSA-N	No	2.8	236.178	0
101271488	calhex 231			C25H27ClN2O	CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC=C(C=C4)Cl	YTFUQWWKTIWYEY-BLFAFILHSA-N	No	5.9	406.181	0
101340808	GW-707			C28H45NO6	CCOC1=CC2C(CC3C4CCC5(C4(CC(C3C2(CC1)C)O)C)C6(COCO6)OCO5)CN(C)C	WZPMNAIFUZHCST-PZIDPALOSA-N	No	3.1	491.325	0
101050964	alpha-Solasonine			C45H73NO16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	QCTMYNGDIBTNSK-XNDSVTEBSA-N	No	1.1	883.493	0
101264121	Psilocin glucuronide			C18H24N2O7	CN(C)CCC1=CNC2=C1C(=CC=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O	QPZFVYCQQOLROG-RNGZQALNSA-N	No	-1.8	380.158	0
101028367	AS-2-006A			C36H56O6	CCOCOC(=O)C12CCC(C(C1C3=CCC4C(C3(CC2)C)(CCC5C4(CC(=O)C6C5(COC(O6)(C)C)C)C)C)C)C	NKLQUBKIIMWGIE-UZRAXQAXSA-N	No	7.4	584.408	0
101281330	Gniditrin			C37H42O10	CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	NEIGQRKMHFDLTK-WHXQJPIOSA-N	No	4.2	646.278	0
101324872	Scandenolide			C17H18O7	CC(=O)OC1CC2C(O2)(CC3C(C4C=C1C(=O)O4)C(=C)C(=O)O3)C	SLIMCFUYVZKJTC-GQIYNRNISA-N	No	0.8	334.105	0
101187915	Correolide			C40H52O16	CC(C12COC(=O)C=CC1C3(CCC4C(C3C(C2OC(=O)C)OC(=O)C)(C(C(C5(C4(CC(=C)C6C5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C	VKDXHXWBOARFPD-QWTOSAAZSA-N	No	2.4	788.326	0
101281339	Picromycin			C28H47NO8	CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(C)O	UZQBOFAUUTZOQE-QXIVUBCBSA-N	No	3.2	525.33	0
101287817	Dihydrocorynantheine			C22H28N2O3	CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34	NMLUOJBSAYAYEM-VXQWDRHASA-N	No	3.4	368.21	0
101291617	114580-45-9			C20H21N3O9	CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)OC(=O)C	FBXPCVIKIBWXAE-YQOSCPKXSA-N	No	-0.5	447.128	0
101142080	UVEDALIN			C23H28O9	CC1C(O1)(C)C(=O)OC2C3C(C=C(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C	JIEVJXRUYDZFTD-YIGWZEPZSA-N	No	1.9	448.173	0
101492687	NC-2300			C14H24NNaO5	CC(C)CC(COCC(C)C)N=C(C1C(O1)C(=O)O)[O-].[Na+]	SGAKODIXAHVUKL-LFELFHSZSA-M	Yes	NA	309.155	0
101408071	ditaxin			C31H42O4	CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC)C=CC=C(C)C=CC12C(CC(O1)CC2(C)O)(C)C	LTYWXDKNOZKXJR-HCFXTHTQSA-N	No	7.9	478.308	0
101286236	Harpagide			C15H24O10	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUWSHXDEJOOIND-HZIDLYDXSA-N	No	-3.3	364.137	0
101335373	Euonine			C38H47NO18	CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C	QIHHQEWWGMEJTH-PHHASKJLSA-N	No	0.5	805.279	0
101257486	3'-Daidzein sulfonic sodium			C15H9NaO7S	C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)[O-])S(=O)(=O)O)O.[Na+]	YSZVMEDPFMNMPQ-UHFFFAOYSA-M	Yes	NA	355.997	0
101248080	CUR-61414			C30H40N4O5	CC(C)(C)CC(=O)N(CC1=CC(=CC=C1)OC)C2CC(N(C2)C3=CC4=C(C=C3)OCO4)C(=O)N5CCNCC5	AFALIMBRYDOLHH-ZCYQVOJMSA-N	No	3.6	536.3	0
101361572	Cormycin A			C54H88ClN13O20	CCCCCCCCCCCCC(C(CC(=O)N1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(C1=O)C(CCl)O)C(C(=O)O)O)C(C)O)CC2=CN=CN2)CCO)CC(=O)N)CCCN)CO)O)O	KFWKRQAXIMKFGH-KIQCFDMBSA-N	No	-3.6	1273.596	0
101268583	Ecteinascidin 729			C38H41N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	UPGCDKVJPIRNTG-CPDPZGSSSA-N	No	2.9	747.246	0
101306887	sporidesmin G			C18H20ClN3O6S4	CC12C(=O)N3C4C(C(C3(C(=O)N1C)SSSS2)O)(C5=CC(=C(C(=C5N4C)OC)OC)Cl)O	JKFOABBFIQXSLQ-ICTVWZTPSA-N	No	1.1	536.992	0
101343898	Trioxacarcin A			C42H52O20	CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C5C(=C(C=C4C(=C23)OC)C)C6C7C(O5)(C8(CO8)C(O6)(O7)C(OC)OC)OC9CC(C(C(O9)C)(C(=O)C)O)O)O)O)(C)O)OC(=O)C	VVCYZYSLUSSELI-OPLNVVDNSA-N	No	0.3	876.305	0
101423626	Carlinoside			C26H28O15	C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	XBGYTZHKGMCEGE-MCIQUCDDSA-N	No	-2.5	580.143	0
101147175	HS-024			C58H79N19O10S2	CCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)N1)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC5=CC=CC=C5C=C4)CC6=CN=CN6)CCCN=C(N)N	PUOCNCOPVAOMDE-JQFBHNHBSA-N	No	-0.5	1265.57	0
101306862	Mirincamycin			C19H35ClN2O5S	CCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	UFFIWDQGZCWMIU-AIOOJRLNSA-N	No	2.7	438.196	0
101307900	satratoxin F			C29H34O10	CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(C=CC=CC(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C	SJCPVUVBUQDGKN-VXWIUBPCSA-N	No	1.3	542.215	0
101127265	LY-389382			C22H19ClN2O2	COCCOC1=C(C2=CC=CC=C2C=C1C3=NC=CN3)C4=CC=C(C=C4)Cl	VQFMMZALFKLLEL-UHFFFAOYSA-N	No	5.1	378.114	0
101342681	N-Octyl-beta-valienamine			C15H29NO4	CCCCCCCCNC1C=C(C(C(C1O)O)O)CO	UPZUHYMBTUUPML-AJNGGQMLSA-N	No	0.8	287.21	0
101297691	cefamandole nafate			C19H17N6NaO6S2	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)N=C(C(C4=CC=CC=C4)OC=O)[O-])SC2)C(=O)O.[Na+]	ICZOIXFFVKYXOM-YCLOEFEOSA-M	Yes	NA	512.055	0
101245354	Sargahydroquinoic acid			C27H38O4	CC1=CC(=CC(=C1O)CC=C(C)CCC=C(C)CCC=C(CCC=C(C)C)C(=O)O)O	ASCPFLQSHKBTRD-PIIINLNPSA-N	No	7.8	426.277	0
101408070	heteranthin			C26H34O3	CC1=CC(=O)CC(C1C=CC(=CC=CC(=CC=CC=C(C)C(=O)OC)C)C)(C)C	NRLVZXUWVPUCFW-UMSQSJQHSA-N	No	6.6	394.251	0
101210109	CHF-1035			C19H28NO4+	CC(C)C(=O)OC1=C(C2=C(CC(CC2)[NH2+]C)C=C1)OC(=O)C(C)C	OMMYLOLVPCCZQZ-UHFFFAOYSA-O	No	3.8	334.202	1
101286196	Zederone			C15H18O3	CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C	CVIVANCKIBYAOP-HBXAWUERSA-N	No	2.5	246.126	0
101162619	ER-803022			C83H162N4Na2O17P2	CCCCCCCCCCCCCC(=NC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(COCCC(CCCCCCC)OC(=O)CCCCCCCCCCC)N=C(CCCCCCCCCCCCC)[O-])[O-].[Na+].[Na+]	HMPYIUYVCATRNB-XFQQQPONSA-L	Yes	NA	1595.121	0
101343899	Trioxacarcin B			C42H54O21	CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C5C(=C(C=C4C(=C23)OC)C)C6C7C(O5)(C(C(O6)(O7)C(OC)OC)(CO)O)OC8CC(C(C(O8)C)(C(=O)C)O)O)O)O)(C)O)OC(=O)C	CQJDAANTQZISCH-APJSRWMVSA-N	No	-0.7	894.316	0
101182169	23-EPI-26-Deoxyactein			C37H56O10	CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	GCMGJWLOGKSUGX-DUGOAQORSA-N	No	3.9	660.387	0
101564634	3-Oxo-17beta-hydroxyandrosta-4-ene-19-oic acid			C19H26O4	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C(=O)O	PYIPGAPBNLKTAS-JLZSVDHQSA-N	No	2	318.183	0
101644674	UNII-WZ24N9OOS1			C36H51N9O20S3	C1=C(C(=C(C(=C1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O	HQCPTPHSOWKOST-DYKIIFRCSA-N	No	-12.3	1025.241	0
101522064	2-Methoxy-4-oxo-6-(4-methoxyphenyl)-7-(4-methoxybenzoyl)-4H-furo[3,2-c]pyran-3-carboxylic acid methyl ester			C25H20O9	COC1=CC=C(C=C1)C2=C(C3=C(C(=C(O3)OC)C(=O)OC)C(=O)O2)C(=O)C4=CC=C(C=C4)OC	STUZOQGKRNQTPP-UHFFFAOYSA-N	No	3.8	464.111	0
101803825	2-(3-Furanylmethyleneamino)benzene-1-thiol			C11H9NOS	C1=CC=C(C(=C1)N=CC2=COC=C2)S	OPHSVGBSRBWJHH-UHFFFAOYSA-N	No	2.4	203.04	0
101610369	ATORVASTATIN CALCIUM			C66H68CaF2N4O10	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=NC4=CC=CC=C4)[O-].[Ca+2]	FQCKMBLVYCEXJB-MNSAWQCASA-L	Yes	NA	1154.453	0
101603128	AMPICILLIN SODIUM			C16H18N3NaO4S	CC1(C(N2C(S1)C(C2=O)N=C(C(C3=CC=CC=C3)N)[O-])C(=O)O)C.[Na+]	KLOHDWPABZXLGI-YWUHCJSESA-M	Yes	NA	371.092	0
101675604	BQ-788			C34H50N5NaO7	CCCCC(C(=O)O)N=C(C(CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)C(CC(C)(C)C)NC(=O)N3C(CCCC3C)C)[O-].[Na+]	QCVIFBRTTLMEOV-FUKQNADPSA-M	Yes	NA	663.361	0
101823788	ammonium fumarate			C4H12N2O4+2	C(=CC(=O)O)C(=O)O.[NH4+].[NH4+]	CKKXWJDFFQPBQL-SEPHDYHBSA-P	Yes	NA	152.08	2
101973261	SITS			C17H12N2Na2O7S3	CC(=NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)[O-])S(=O)(=O)O)[O-].[Na+].[Na+]	NPAWAMRXPHRVQY-WTVBWJGASA-L	Yes	NA	497.96	0
101606512	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-WPPDYDIXSA-N	No	3.6	868.566	0
101527099	MEZLOCILLIN SODIUM			C21H24N5NaO8S2	CC1(C(N2C(S1)C(C2=O)N=C(C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)[O-])C(=O)O)C.[Na+]	GTGQRSIMEUWHPA-ZBJAFUORSA-M	Yes	NA	561.096	0
101656013	Doramectin			C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-FXPFOLDFSA-N	No	4.5	898.508	0
101970461	Candicidin D			C59H84N2O18	CC1C=CC=CC=CC=CC=CC=CC=CC(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O	OPGSFDUODIJJGF-YLWMFIJQSA-N	No	1.8	1108.572	0
101683700	LY-303366			C58H73N7O17	CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)O)O	JHVAMHSQVVQIOT-XCOIOBOXSA-N	No	2.3	1139.506	0
101615776	Nystatin A3			C53H85NO20	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1OC3CC(C(C(O3)C)O)O)C)C)O)O)O)O)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	IKYMLQOHQLVORI-JFXYHNEVSA-N	No	-0.3	1055.566	0
101820673	dieldrin			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-YNXGVQRSSA-N	No	3.7	379.868	0
101631538	PKC-412			C35H30N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC	BMGQWWVMWDBQGC-VEOZNXEDSA-N	No	4.8	570.227	0
101972025	Cloxacillin sodium			C19H17ClN3NaO5S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O)[O-].[Na+]	SCLZRKVZRBKZCR-SLINCCQESA-M	Yes	NA	457.048	0
101920851	Kahalalide F			C75H124N14O16	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C	RCGXNDQKCXNWLO-RVAVABFISA-N	No	7.4	1476.932	0
101587909	ACC-9653			C16H13N2Na2O6P	C1=CC=C(C=C1)C2(C(=O)N(C(=N2)[O-])COP(=O)(O)[O-])C3=CC=CC=C3.[Na+].[Na+]	GQPXYJNXTAFDLT-UHFFFAOYSA-L	Yes	NA	406.031	0
101599976	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-UCTPIWQVSA-N	No	-0.4	424.137	0
101643209	OXACILLIN SODIUM			C19H18N3NaO5S	CC1=C(C(=NO1)C2=CC=CC=C2)C(=NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O)[O-].[Na+]	VDUVBBMAXXHEQP-SLINCCQESA-M	Yes	NA	423.086	0
101778163	Ecdysterone			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-DXKJOWATSA-N	No	0.5	480.309	0
101935277	Methohexital sodium			C14H17N2NaO3	CCC#CC(C)C1(C(=NC(=O)N(C1=O)C)[O-])CC=C.[Na+]	KDXZREBVGAGZHS-UHFFFAOYSA-M	Yes	NA	284.114	0
101710279	Oleanol			C29H48O	CC1(CCC2=C(C1)C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C	BYIIDRHXMCRKPL-UKCDONGNSA-N	No	8.1	412.371	0
101617367	55248-15-2			C28H44O3	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	ZGLHBRQAEXKACO-CHTBWDGCSA-N	No	4.9	428.329	0
101943093	Ammonium succinate			C4H14N2O4+2	C(CC(=O)O)C(=O)O.[NH4+].[NH4+]	NHJPVZLSLOHJDM-UHFFFAOYSA-P	Yes	NA	154.095	2
101529024	MAYTANSINE			C34H46ClN3O10	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O	WKPWGQKGSOKKOO-QVMUNQMUSA-N	No	2	691.287	0
101673418	gadodiamide			C16H26GdN5O8	CN=C(CN(CCN(CCN(CC(=NC)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O)[O-].[Gd+3]	HZHFFEYYPYZMNU-UHFFFAOYSA-K	Yes	NA	574.102	0
101973938	Etorphine			C25H33NO4	CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O	CAHCBJPUTCKATP-GRUBLHMHSA-N	No	3.1	411.241	0
101588922	AE-0047			C41H42N4O6	CC1=C(C(C(=C([O-])OC)C(=N1)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCC3=CC=C(C=C3)[NH+]4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6	VPQACPHDDSSGPL-UHFFFAOYSA-N	No	7.6	686.31	0
101667682	cryptophycin			C35H43ClN2O8	CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C2C(O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl	PSNOPSMXOBPNNV-HHZXTMCASA-N	No	6.2	654.271	0
101595612	Epc-K1			C35H56KO10P	CC1=C2C(=C(C(=C1C)OP(=O)(O)OC3=C(C(OC3=O)C(CO)O)[O-])C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C.[K+]	VIHIKSJKXIMMLV-FZTHFCCHSA-M	Yes	NA	706.325	0
101692083	CAM-5187			C29H40F2N4O4	CC(C)C(C1=CC=CC=C1)OC(=O)NC(C)(CC2=C(C(=CC=C2)F)F)C(=O)NCCCCCCCNC(=O)N	IWEYVTFOHKCWJN-SNSSHHSLSA-N	No	5.2	546.302	0
101633224	ACTH fragment 1-17			C95H145N29O23S	CC(C)C(C(=NCC(=NC(CCCCN)C(=NC(CCCCN)C(=NC(CCCNC(=N)N)C(=O)O)O)O)O)O)N=C(C1CCCN1C(=O)C(CCCCN)N=C(CN=C(C(CC2=CNC3=CC=CC=C32)N=C(C(CCCNC(=N)N)N=C(C(CC4=CC=CC=C4)N=C(C(CC5=CN=CN5)N=C(C(CCC(=O)O)N=C(C(CCSC)N=C(C(CO)N=C(C(CC6=CC=C(C=C6)O)N=C(C(CO)N)O)O)O)O)O)O)O)O)O)O)O	MXNMAFWEFLFAJN-QBQLSIIBSA-N	No	-0.9	2093.082	0
101661376	AMPHOTERICIN B METHYL ESTER			C48H75NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)N)O	UAZIZEMIKKIBCA-SGCJWSBQSA-N	No	2.6	937.503	0
101599114	3-hydroxyquinine			C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O	BSRUJCFCZKMFMB-CIYXUHDXSA-N	No	1.8	340.179	0
101601927	Ellagitannin			C44H32O27	CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC5C(C(O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O	DVBQHEGQMJLCBQ-OZMZSAIPSA-N	No	0.2	992.113	0
101603171	Guan-fu base A			C24H31NO6	CC(=O)OC1CC2(CN3C4C2C5(C1)C3C6(C(C7C(C5C6(C4)CC7=C)O)OC(=O)C)O)C	OGNUSOJAYIHLNS-CGMBEVFJSA-N	No	0.6	429.215	0
101650982	119719-11-8			C61H86N10O20S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NCC6(C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C(=O)NC(CO)C(C)O)O	FYSDQQZUTAKKQX-CMGISIMASA-N	No	-2.5	1342.546	0
101557521	phycocyanobilin			C33H38N4O6	CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)N2)CCC(=O)O)C)C	NNMALANKTSRILL-LWKXACGRSA-N	No	2.5	586.279	0
101593112	Sch-28191			C53H85N3O18	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)OC)OC3C(C(C(C(O3)C)O)NC(=O)C(CCCN)N)O	VZFNAPRHHZYCLT-WCRWKUASSA-N	No	1.8	1051.583	0
101603721	L-654969			C25H44NO6+	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C.[NH4+]	FFPDWNBTEIXJJF-OKDJMAGBSA-O	Yes	NA	454.317	1
101929920	dimethoxycarbene			C3H6O2	CO[C-]=[O+]C	RUKWBTSQVWLBIH-UHFFFAOYSA-N	No	0	74.037	0
101602193	Alcuronium			C44H50N4O2+2	C=CC[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16	MUQUYTSLDVKIOF-XVLZJUAUSA-N	No	3.1	666.393	2
101528280	Physalin F			C28H30O10	CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	VSLWNSSUMFSGFF-KPUAKRLCSA-N	No	0.1	526.184	0
101595953	S-1452			C40H52CaN2O8S2	C1CC2CC1C(C2NS(=O)(=O)C3=CC=CC=C3)CC=CCCCC(=O)[O-].C1CC2CC1C(C2NS(=O)(=O)C3=CC=CC=C3)CC=CCCCC(=O)[O-].[Ca+2]	CWOWCGMKFUVBRQ-KKPSVEHRSA-L	Yes	NA	792.279	0
101600077	Ganoderenic Acid A			C30H42O7	CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O	OVUOUFPIPZJGME-LMYMZFDYSA-N	No	2.3	514.293	0
101601638	Wy-41747			C73H92N18O16S2	CC(C1C(=NC(C(=NC(C(=NC(C(=NC(CSSCC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=N1)O)CCCCN)O)CC2=CNC3=CC=CC=C32)O)CC4=CC=CC=C4)O)CC5=CC=CC=C5)O)CC6=CN=CN6)O)CC7=CN=CN7)O)N)C(=O)O)O)CO)O)C(C)O)O)CC8=CC=CC=C8)O)O	KLTOZSHTYMRQKF-IMCLDOGTSA-N	No	2.7	1540.638	0
101670419	123036-23-7			C56H73N3O12	CC1C=CC=C(C2=NC3=C(O2)C4=C(C5=C(C(=C4OC(=O)C(C)(C)C)C)OC(C5=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C3N6CCN(CC6)CC7=C(C=C(C=C7C)C)C)O)C	QFULYWYYYANMNL-YLWMZWITSA-N	No	9.8	979.519	0
101815896	CEFPIRAMIDE SODIUM			C25H23N8NaO7S2	CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)[O-])C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O.[Na+]	RIWWMGQFMUUYIY-ALLHVENQSA-M	Yes	NA	634.103	0
101606477	Quinidine N-oxide			C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[N+]3(CC4C=C)[O-])O	WVDIZKMXQMCCAA-MQYNWBRPSA-N	No	2.9	340.179	0
101612238	126643-37-6			C29H25N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC	QTYMDECKVKSGSM-NNZIQWQDSA-N	No	3.5	495.179	0
101822000	NOVOBIOCIN SODIUM			C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)[O-])CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]	WWPRGAYLRGSOSU-CBXSZBOHSA-M	Yes	NA	634.214	0
101827007	Hirsuteine			C22H26N2O3	COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC	TZUGIFAYWNNSAO-TXYLCVMYSA-N	No	3.2	366.194	0
101822127	Magnesium lithospermate B			C36H28MgO16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)[O-])O)C(=O)O)O)[O-].[Mg+2]	ANUBYMNVOPVATP-LKYMKJHQSA-L	Yes	NA	740.123	0
101982260	Fucoxanthinol			C40H56O5	CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)O)(C)C	NZEPSBGUXWWWSI-NNPRBEIOSA-N	No	7.5	616.413	0
101602192	Norbuprenorphine			C25H35NO4	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O	YOYLLRBMGQRFTN-GEGSQIGRSA-N	No	3.8	413.257	0
101949296	156177-65-0			C33H33N3O5S2	CCSCC1=CC2=C(C=C1)N3C4CC(C(O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O	SCMLRESZJCKCTC-KFWOAIQGSA-N	No	4.4	615.186	0
101586382	Physalin H			C28H31ClO10	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)Cl)O)OCC2C(=O)O3)C	YNEPXUIPALKHAU-URURCIEQSA-N	No	0.4	562.161	0
101857372	Methylmercury cysteine			C4H10HgNO2S	C.C(C(C(=O)[O-])N)S.[Hg+]	FDLAHSGCJPPNLB-JIZZDEOASA-M	Yes	NA	338.014	0
101642408	Incadronate			C8H17NNa2O6P2	C1CCCC(CC1)NC(P(=O)(O)O)P(=O)([O-])[O-].[Na+].[Na+]	PCSJAAWOSGCAFV-UHFFFAOYSA-L	Yes	NA	331.033	0
101922869	ceftezole sodium			C13H11N8NaO4S3	C1C(=C(N2C(S1)C(C2=O)N=C(CN3C=NN=N3)[O-])C(=O)O)CSC4=NN=CS4.[Na+]	UGUMHWUOXWFPFH-JHQAJZDGSA-M	Yes	NA	461.996	0
101641984	50648-94-7			C27H44O4	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	WFZKUWGUJVKMHC-MOVQGTKUSA-N	No	3.9	432.324	0
101650337	Physalin B			C28H30O9	CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	HVTFEHJSUSPQBK-FMPMANLDSA-N	No	0.8	510.189	0
101599936	FK-312			C15H13N7O5S4	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O)CSC4=NC=NS4	LMZMKFGSBJUSSY-NSCGHCQRSA-N	No	0.3	498.986	0
101653436	MK-852			C34H47N9O12S3	CC(=O)NC1CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C2C(SCN2C(=O)C(NC1=O)CC(=O)N)(C)C)CC3=CC=C(C=C3)CN)CC(=O)O)C(=O)O	IHTQUFFCUYSOIH-SBTHHMAGSA-N	No	-5.9	869.251	0
101797104	CHEMBL3622366			C28H46N2O4S	CCN(CC)CCOCCC1(CCC2C1(CCC3C2C(CC4=C3C=CC(=C4)OS(=O)(=O)N)C)C)C	NUFQUHNSEDWNJT-JMNOYPNBSA-N	No	6.2	506.318	0
101834666	Iodamide Sodium			C12H10I3N2NaO4	CC(=O)NC1=C(C(=C(C(=C1I)CN=C(C)[O-])I)C(=O)O)I.[Na+]	SJOULNBNMIRTRG-UHFFFAOYSA-M	Yes	NA	649.767	0
101617325	Calicheamicin			C55H74IN3O21S4	CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O	HXCHCVDVKSCDHU-GPCZLZLMSA-N	No	2	1367.274	0
101697033	borapetoside C			C27H36O11	CC12CC(OC(=O)C1CC(C3(C2CCC=C3C(=O)OC)C)OC4C(C(C(C(O4)CO)O)O)O)C5=COC=C5	RBPCODNTTHTSFN-OLHDSMRXSA-N	No	1.2	536.226	0
101642132	Copper(II) acetylacetonate			C10H14CuO4	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Cu+2]	QYJPSWYYEKYVEJ-OHSCNOFNSA-L	Yes	NA	261.019	0
101932822	LY-366563			C8H11NO4	C1CC(C2C1C2C(=O)O)(C(=O)O)N	VTAARTQTOOYTES-MXSWDONDSA-N	No	-3.2	185.069	0
101593021	NODOSIN			C20H26O6	CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C	WZYJEEIAFBHYJS-CIGKPTTFSA-N	No	1.5	362.173	0
101927814	pyroGlu-Leu-Tyr-Ala-Phe-Pro-Arg-Val-amide			C48H70N12O10	CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)N)NC(=O)C4CCC(=O)N4	DJJVEJKTXWCUNE-AOAWOLJGSA-N	No	1	974.534	0
101845784	LARGAZOLE			C29H42N4O5S3	CCCCCCCC(=O)SCCC=CC1CC(=O)NCC2=NC(=CS2)C3=NC(CS3)(C(=O)NC(C(=O)O1)C(C)C)C	AXESYCSCGBQJBL-AGVWHLPQSA-N	No	5.5	622.232	0
101586385	Cilofungin			C49H71N7O17	CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CC(C(NC(=O)C3C(C(CN3C(=O)C(NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)C(C)O)O)C(C(C5=CC=C(C=C5)O)O)O)C(C)O)C)O)O)O	ZKZKCEAHVFVZDJ-MZFJMODMSA-N	No	0.7	1029.491	0
101859897	MK-7009			C38H55N5O9S	CCC1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC4CN3C(=O)C(NC(=O)OCC(CCCCC5=C6CN(CC6=CC=C5)C(=O)O4)(C)C)C(C)(C)C	KUQWGLQLLVFLSM-QCACVUKQSA-N	No	5.1	757.372	0
101628256	4-Iqnb			C21H22INO3	C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)I)O	MHBGDNWDRYOZPX-YMBRHYMPSA-N	No	3.9	463.064	0
101970440	Bafilomycin B1			C44H65NO13	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C	KFUFLYSBMNNJTF-INKIPTNHSA-N	No	5.9	815.446	0
101593111	STA2			C21H34O3S	CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)S2)O	OVGWMUWIRHGGJP-IGUVKOCZSA-N	No	4.9	366.223	0
101594314	alpha-amanitin			C39H54N10O14S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	CIORWBWIBBPXCG-SUWQRILGSA-N	No	-4.4	918.354	0
101676321	Org-30093			C72H89Cl2N15O13	CC(C)CC(C(=NC(CCCNC(=N)N)C(=O)N1CCCC1C(=NC(C)C(=N)O)O)O)N=C(C(CC2=CC=CC=C2)N=C(C(CC3=CC=C(C=C3)O)N=C(C(CO)N=C(C(CC4=CNC5=CC=CC=C54)N=C(C(CC6=CC=C(C=C6)Cl)N=C(C(CC7=CC=C(C=C7)Cl)N=C(C)O)O)O)O)O)O)O	NNTOZZRGJOVEQQ-KPVNRCNWSA-N	No	10.8	1441.614	0
101692870	thapsigargicin			C32H46O12	CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	LXWLOFYIORKNSA-SMHAALHUSA-N	No	2.5	622.299	0
101625661	nifekalant			C19H27N5O5	C[NH+]1C(=NCCN(CCCC2=CC=C(C=C2)[N+](=O)[O-])CCO)C=C(N(C1=O)C)[O-]	XECRMKUDCPXAHD-UHFFFAOYSA-N	No	1.5	405.201	0
101607192	Tiacumicin B			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-VPCBDHQDSA-N	No	6.4	1056.425	0
101605498	Cefcanel daloxate			C27H27N5O9S3	CC1=C(OC(=O)O1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)OC(=O)C(C)N)CSC5=NN=C(S5)C	AMMYEZPDRKXESR-USZFSJBGSA-N	No	1	661.097	0
101834999	Gummiferin			C31H44K2O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+]	FPJGZZYAZUKPAD-WWJHHVHBSA-L	Yes	NA	846.124	0
101647516	Verticillin A			C30H28N6O6S4	CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C)O	IMGTYEJTVRXGLW-LTEJGUQOSA-N	No	1	696.095	0
101712120	alpha-Saxitoxinol			C10H17N7O3	C1CN2C(=NC(C3C2(C1O)NC(=N3)N)COC(=O)N)N	NILHUXIFTLLDPJ-LKCKTBJASA-N	No	-3.9	283.139	0
101834975	CTOP			C50H67N11O11S2	CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O	PZWWYAHWHHNCHO-FCNSFGDHSA-N	No	0.5	1061.446	0
101889905	Cyclocaric acid A			C30H46O3	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC6C5(CO6)C)C)C)C2C1)C)C(=O)O)C	TYAXJAYEQFCSEV-CEKVWTEQSA-N	No	7.3	454.345	0
101616906	Bactenecin			C63H118N24O13S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)CCCN=C(N)N)C(C)CC)C(C)C)C(C)C	RHISNKCGUDDGEG-GEBSQOLBSA-N	No	-4	1482.875	0
101644505	Epigrisorixin			C40H68O10	CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(C)O)C)C)C)C)C)OC	ZITSQIZMRMDQLE-QELOQSSASA-N	No	6.6	708.481	0
101973350	sennoside			C42H38O20	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O	IPQVTOJGNYVQEO-AOYFGLBBSA-N	No	1.2	862.196	0
101967135	Echitamine			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-SCPCPFGPSA-N	No	0.7	385.213	1
101635691	Org-31806			C30H39NO2	CC1CC2=CC(=O)CCC2=C3C1C4CCC5(C4(CC3C6=CC=C(C=C6)N(C)C)C)CCCO5	WFPOBMHQGIPWFB-VTQVBPTCSA-N	No	4.5	445.298	0
101967077	Loline			C8H14N2O	CNC1C2CN3C1C(O2)CC3	OPMNROCQHKJDAQ-OOJXKGFFSA-N	No	-0.4	154.111	0
101683883	Biotripyrrin b			C25H29N3O6	CC1=C(C(NC1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=O)N3)C)CCC(=O)O)CCC(=O)O	JFBMNDXTHJHXOE-SKVCMNEASA-N	No	-2.8	467.206	0
101607775	L-647318			C25H42O5	CCC(C)(C)C(=O)OC1CC(CC2C1C(C(CC2)C)CCC3CC(CC(=O)O3)O)C	RCXGNJNDQYAWDC-KXOAMSAQSA-N	No	5.9	422.303	0
101527089	31377-05-6			C10H12CaN2O6	C1CC(=O)NC1C(=O)O.C1CC(=NC1C(=O)[O-])[O-].[Ca+2]	YQFZERWESBDNRJ-QHTZZOMLSA-L	Yes	NA	296.032	0
101813578	LF-2-0254			C30H32ClN3O8	CC1=C(C(C(=C([O-])OC)C(=N1)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC3COC4(O3)CC[NH+](CC4)C5=CC=C(C=C5)Cl	VGENIWRQHOBWDU-UHFFFAOYSA-N	No	5	597.188	0
101683882	Biotripyrrin a			C25H29N3O6	CC1=C(C(NC1C=C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=O)N3)C)CCC(=O)O)CCC(=O)O	WNCGFVQGYJSQPX-SKVCMNEASA-N	No	-2.8	467.206	0
101594419	BETA-AMANITIN			C39H53N9O15S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	IEQCUEXVAPAFMQ-SUWQRILGSA-N	No	-3.8	919.338	0
101967119	cefpimizole sodium			C28H26N6NaO10S2+	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)O)C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-].[Na+]	JLUNZNNMKVKUOH-MRMAQRIOSA-N	Yes	NA	693.105	1
101926697	p-Sulfonatocalix(6)arene			C42H30O24S6-6	C1C2=CC(=CC(=C2[O-])CC3=CC(=CC(=C3[O-])CC4=CC(=CC(=C4[O-])CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C1=CC(=C7)S(=O)(=O)O)[O-])[O-])[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	BXOUPTJVBGEDIR-UHFFFAOYSA-H	No	5.8	1109.945	-6
101671311	Cgs-24565			C57H77N3O12	CC1C=CC=C(C2=NC3=C(O2)C4=C(C5=C(C(=C4OC(=O)C(C)(C)C)C)OC(C5O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C3N6CCN(CC6)CC7=C(C=C(C=C7C)C)C)OC)C	CGBMSJVNJLFYAU-LMXBDHGZSA-N	No	9.5	995.551	0
101716361	Macrolactin A			C24H34O5	CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)O	XXDIJWSZFWZBRM-CJPCAZISSA-N	No	4.5	402.241	0
101634348	5-campestenone			C28H46O	CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C	ATIPVUGMJZAJPC-PGHHTJFFSA-N	No	8.4	398.355	0
101692838	L-739010			C27H22N2O5	C1C2COC(O2)CC1(C3=NC(=CC=C3)COC4=CC5=C(C=C4)C(=CC(=C5)C#N)C6=COC=C6)O	LBKHEHIDDIEBSX-FDJWOJMMSA-N	No	3.2	454.153	0
101502653	Hydroxylysinonorleusine			C12H25N3O5	C(CCNCC(CCC(C(=O)O)N)O)CC(C(=O)O)N	SWTKBYSXMULFHZ-UDNWOFFPSA-N	No	-6.2	291.179	0
101609779	Cgp-13231			C18H21N5O3S	C[N+]1(CCN(CC1)C(=NC2=CC=C(C=C2)[NH2+]C3=CC=C(C=C3)[N+](=O)[O-])[S-])[O-]	JSGITMPYGNUQPT-UHFFFAOYSA-N	No	2.8	387.137	0
101934343	Specnuezhenide			C31H42O17	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O	STKUCSFEBXPTAY-OSFBGUPWSA-N	No	-2.2	686.242	0
101610366	ME-1220			C22H23N6O7S3+	CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CC=[N+](C=C4)CC(=O)O)C(=O)O	KVOGDGBIJZGUHF-PUIFZAHNSA-O	No	0.1	579.079	1
101650978	LY-293111			C33H32FNaO6	CCCC1=C(C=CC=C1OCCCOC2=C(C=C(C(=C2)[O-])C3=CC=C(C=C3)F)CC)OC4=CC=CC=C4C(=O)O.[Na+]	GKDIMGQSBSDJNC-UHFFFAOYSA-M	Yes	NA	566.208	0
101941349	NNC-26-9100			C22H29BrCl2N6S	C1C(NCN1)CCCNC(=S)NCCCN(CC2=CC(=C(C=C2)Cl)Cl)C3=NC=C(C=C3)Br	BLLHGNRFSANIDV-UHFFFAOYSA-N	No	4.6	558.073	0
101815736	MC-838			C38H58CaN4O10S2	CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)O.CC(CSC(=O)C(C)N=C(C1CCCCC1)[O-])C(=O)N2CCCC2C(=O)[O-].[Ca+2]	CUZMQPZYCDIHQL-VCTVXEGHSA-L	Yes	NA	834.322	0
101768758	fr235222			C27H34O	CCCCCC#CC(CC(=CCCC1=CC=CC=C1)C)OCC2=CC=CC=C2	TXVOZZXWSDXOCP-BUVRLJJBSA-N	No	8.1	374.261	0
101648939	S-2266			C23H39N8O5+	CC(C)CC(C(=O)NC(CCCN=C(N)[NH-])C(=O)NC1=CC=C(C=C1)[N+](=O)O)NC(=O)C(C(C)C)[NH3+]	DTTXNUOHTLVYHS-GBESFXJTSA-O	No	0.5	507.304	1
101615046	N-Hydroxynorcocaine			C16H19NO5	COC(=O)C1C2CCC(N2O)CC1OC(=O)C3=CC=CC=C3	NETRAGHALNKERF-RFQIPJPRSA-N	No	1.8	305.126	0
101687431	Ono-4007			C50H78NNaO12S	CCCCCCCCCCCC(CC(=NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC2=CC=CC=C2)[O-])OC(=O)CCCCCCCCC3=CC=CC=C3.[Na+]	KSLCVWMGAOQHEA-TZBBHZOSSA-M	Yes	NA	939.514	0
101690843	LY-306155			C33H43N5O4	CC(=O)N(CC(CC1=CNC2=CC=CC=C21)NC(=O)CN3CCC(CC3)N4CCCCC4)C(=O)C5=CC=CC=C5OC	YPXNISANUTWSOL-SANMLTNESA-N	No	4.1	573.332	0
101949541	Rustmicin			C21H32O6	CCC1C(=CC(=C)CC(C=C(CC(C(=O)C(C(=O)O1)C)(CO)O)OC)C)C	WOFFENQLRMDHKE-VMITXNAGSA-N	No	3	380.22	0
101631782	BMS-181184			C39H41NO20	CC1C(C(C(C(O1)OC2C(C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(CO)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)OC7C(C(C(CO7)O)O)O)O	AXPBRQZJFXIYTD-MHFJMLLASA-N	No	-0.9	843.222	0
101591393	Allatotropin			C65H103N19O17S2	CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN	VOQFXDFZGBDKIR-CTUBCELVSA-N	No	-6.2	1485.722	0
101997224	Paeonimetabolin I			C10H14O4	CC1C2CC3(C(CC2=O)(OC1O3)C)O	WXMARWINOVVAEN-QWABEJFVSA-N	No	-0.2	198.089	0
101813549	85405-59-0			C20H26N2O3	CCC1(CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O)O	QJYVSAYVZYKUJL-ZDBGPDAESA-N	No	2.1	342.194	0
101932012	B-1086			C25H38N2O3S2	CC(C)C(C=CC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)OC)C=CC(CS)N	PHFSQKHHIVKMCH-ALTFZSBCSA-N	No	4.3	478.232	0
101987894	Cl-13850			C8H13N4NaO3S2	CC(=NC1=NN=C(S1)S(=O)(=O)NC(C)(C)C)[O-].[Na+]	VMTIQSVTECGJOC-UHFFFAOYSA-M	Yes	NA	300.033	0
101694724	Cgp-57813			C43H58N4O8	CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCOCC2)NC(=O)C(CC3=CC=C(C=C3)OC)CC(C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O	DZUIFTBFVIXAMZ-HMHYEMALSA-N	No	5.8	758.425	0
101923680	MM-706			C21H30O3	C1CCC(CC1)C#CC2C(CC3C2CC(=CCCCC(=O)O)C3)O	IXOZOKPCBZHURA-DBHGERTESA-N	No	4.1	330.219	0
101967022	Strychnopentamine			C35H43N5O	CN1CCCC1C2=C(C=CC3=C2NC4=C3CCN5C4CC(C(C5)C=C)CC6C7=C(CCN6C)C8=CC=CC=C8N7)O	PHLJPJICTIGOKC-FJYSINDBSA-N	No	5.4	549.347	0
101675776	Aculeacin A			C50H81N7O16	CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(C)O)C)O)O)O	YKPHLXGEPNYRPY-GAMJHWJESA-N	No	3	1035.574	0
101815899	SC-28538			C13H13N3NaO5S+	CN1C(=CN=C1SCCOC2=CC=C(C=C2)C(=O)O)[N+](=O)[O-].[Na+]	ZRQHQPBCTPQLFJ-UHFFFAOYSA-N	Yes	NA	346.047	1
101928078	Nekoflavin			C17H20N4O7	CC1=CC2=C(C=C1CO)N=C3C(=O)NC(=O)N=C3N2CC(C(C(CO)O)O)O	MZVHZNRDIPHUMT-SCRDCRAPSA-N	No	-2.7	392.133	0
101778159	Anemoside B4			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O	OUHBKBTZUPLIIA-HGCCYAKLSA-N	No	-1.2	1220.619	0
101588103	Bistheonellide A			C74H128O20	CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC	CNXAVQHYRALFDY-HYIWFKALSA-N	No	9.9	1336.9	0
101608100	Azoxy-1-procarbazine			C12H18N3O2+	CC(C)NC(=O)C1=CC=C(C=C1)C[N+](=O)NC	JPQCELMJXTUZDT-UHFFFAOYSA-O	No	1.6	236.14	1
101945814	209408-71-9			C27H40O6	CC(=O)OC1C2CCC3C4(CCCC(C4CCC3(C2CC(O1)C5=CC(=O)OC5O)C)(C)C)C	RVWQZLJUVIFAOY-HEJOWBLBSA-N	No	5.5	460.282	0
101662852	L-694579			C25H33NO2	CC12CCC3C(C1CCC2C(C4=CC=CC=C4)O)CCC5C3(C=CC(=O)N5)C	FQKFLGINTLXTMW-DSJLVYBMSA-N	No	3.9	379.251	0
101680222	ND-2001			C6H8NNaO6	C1(C(C(N=C(C1O)[O-])C(=O)O)O)O.[Na+]	NEHLUFNEXRUTNQ-FQQRNOFLSA-M	Yes	NA	213.025	0
101835008	105284-21-7			C21H30O4	C1CCC(CC1)C(C#CC2C(CCC3C2CC3=CCCC(=O)O)O)O	LOWIKMYPLIPDBI-ICTIKMPTSA-N	No	2.6	346.214	0
101836302	ZK-191784			C35H51NO3	CCCCC1=CN=C(O1)C2(CC2)C(C)C=CC(C)C3CCC4C3(CCCC4=CC=C5CC(CC(C5=C)O)O)C	WTGIPBDERCNXEK-ZSOMLTCVSA-N	No	7.4	533.387	0
101625988	128441-18-9			C72H86ClN9O28	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC=C(O4)C=C1)OC1CC(C(C(O1)C)O)(C)N)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)O)O)O	SJSZMXQSCZCGFO-VGNCZGGCSA-N	No	-4.3	1559.527	0
101607771	Isocyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)OC(C(C(=O)N1)NC)C(C)CC=CC)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	QEKLELUAISGHEL-CGLBZJNRSA-N	No	7.6	1201.841	0
101651749	TJ-14026			C44H77FN2NaO13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(C(C(O1)N2C=C(C(=NC2=O)[O-])F)O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+]	ALHIVUOUXRBONS-VBDGQPAHSA-M	Yes	NA	914.504	0
101613796	Semduramicin			C45H76O16	CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)O)OC)C)O)C)C)OC7CCC(C(O7)C)OC)(C)O)C	WINSLRIENGBHSH-QURFWJSMSA-N	No	3.8	872.513	0
101672135	Dop-ddc			C48H84N3O10P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC1CCC(O1)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCCCCC	FYWMPROSVIHQFQ-NAFLVDFNSA-N	No	13	893.589	0
101601908	33944-90-0			C20H32N6O12S2Se	C(CC(=O)NC(CS[Se]SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N	GJEZZQVPWMCGSB-NNYUYHANSA-N	No	NA	692.068	0
101598330	Didemnin B			C57H89N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	KYHUYMLIVQFXRI-YZTMUXMVSA-N	No	5.5	1111.642	0
101920667	Asvatocin			C41H62N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N	GUXCJKRYHLCHKV-ZYVKIDNUSA-N	No	-3.3	978.405	0
101840191	Scholarisine A			C19H18N2O2	CCC12C=NC3CC1C4C(=O)OC2CC45C3=NC6=CC=CC=C56	ANZKLFVHUCHUGO-DTZSYAICSA-N	No	1.5	306.137	0
101687932	Gymnemoside a			C43H66O14	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)OC(=O)C	HEDGVSAVGIUCLH-BKXNYPSZSA-N	No	4.4	806.445	0
101549238	81276-22-4			C18H32O16	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O	FZWBNHMXJMCXLU-XBBWDKNYSA-N	No	-7.2	504.169	0
101662851	L-691919			C25H33NO2	CC12CCC3C(C1CCC2C(C4=CC=CC=C4)O)CCC5C3(C=CC(=O)N5)C	FQKFLGINTLXTMW-CMMZOOGYSA-N	No	3.9	379.251	0
101639555	N-Hydroxymexiletine glucuronide			C17H25NO8	CC1=C(C(=CC=C1)C)OCC(C)NOC2C(C(C(C(O2)C(=O)O)O)O)O	XXMULGPNDWROEN-ROZCREPGSA-N	No	-0.9	371.158	0
101685472	Dactylocyclinone			C23H25ClN2O10	CC1(C2CC3(C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C(=C(C=C4O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)O	ZFQSAYKGPAHJBK-SDPQGDBNSA-N	No	-0.2	524.12	0
101981518	Brl-36650			C24H27N6NaO10S	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC(=C(C=C2)O)O)C(=O)NC3(C4N(C3=O)C(C(S4)(C)C)C(=O)O)N=C[O-].[Na+]	PYLWBTPVPPYFNW-YIHYTJGESA-M	Yes	NA	614.141	0
101668089	61083-04-3			C43H58O6	CC12CCC3C(C1CCC2OC(=O)CCC(=O)OC4CCC5C6CCC7(C(C6CCC5=C4)CCC7(C#C)O)C)CCC8=CC(=O)CCC38C	SXTNFDJCRGXTJI-RMIYUWENSA-N	No	6.9	670.423	0
101672247	Foliumin			C39H60O15	CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1=O)O	HOMLVLVMIWTMDJ-NUKJGDNJSA-N	No	0.8	768.393	0
101635692	Org-30850			C69H91Cl2N15O13S	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CSC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C	ONHXPWXXSUUCDR-IQYSBOEBSA-N	No	4	1439.602	0
101617589	135690-31-2			C23H38O9	CCC(C)C(=O)OC1CC(C=C2C1C(C(C(C2O)O)C)CCC(CC(CC(=O)O)O)O)O	BVWLCXJEPYNBRS-SYGVCWTESA-N	No	0	458.252	0
101650136	G-4120			C26H36N8O11S	C1C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CS1=O)CC2=CC=C(C=C2)O)CCCN=C(N)N)CC(=O)O)C(=O)O	DMXRDQJVBMEHPP-UYODZAKASA-N	No	-4.1	668.222	0
101918000	Acetyl alpha-Endorphin			C79H122N18O27S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C	OAEFPDJOJNEWON-HRSDYLDXSA-N	No	-7.2	1786.845	0
102457012	2,3,5,6-Tetrabromo-4-(2,4,5-tribromophenoxy)phenol			C12H3Br7O2	C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)O)Br)Br	NPXFQFXSIDEBCG-UHFFFAOYSA-N	No	7.9	737.436	0
102457007	3-(2,4,6-Tribromophenoxy)-2,6-dibromophenol			C12H5Br5O2	C1=CC(=C(C(=C1OC2=C(C=C(C=C2Br)Br)Br)Br)O)Br	RSTCJZHVRBTPEH-UHFFFAOYSA-N	No	6.6	579.617	0
102457009	3-(2,4,6-Tribromophenoxy)-2,5,6-tribromophenol			C12H4Br6O2	C1=C(C=C(C(=C1Br)OC2=CC(=C(C(=C2Br)O)Br)Br)Br)Br	AAZPIPZPKQDKJW-UHFFFAOYSA-N	No	7.2	659.525	0
102457008	3-(2,4-Dibromophenoxy)-2,5,6-tribromophenol			C12H5Br5O2	C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C(=C2Br)O)Br)Br	YOVRUKMECPFIRO-UHFFFAOYSA-N	No	6.6	579.617	0
102457010	3-(2,4,5-Tribromophenoxy)-2,4,6-tribromophenol			C12H4Br6O2	C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C=C(C(=C2Br)O)Br)Br	OSYFIADRIKCRSJ-UHFFFAOYSA-N	No	7.2	659.525	0
102004607	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-ILDJSIQCSA-N	No	-3.9	1228.572	0
102004487	Benzoylaconine			C32H45NO10	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	DHJXZSFKLJCHLH-ZDVTZFLXSA-N	No	-0.3	603.304	0
102004404	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-XUKLQFQFSA-N	No	-1	480.163	0
102371197	Bromosulfalein			C20H8Br4Na2O10S2	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-].[Na+].[Na+]	GHAFORRTMVIXHS-UHFFFAOYSA-L	Yes	NA	837.605	0
102090390	ISODRIN			C12H8Cl6	C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl	QBYJBZPUGVGKQQ-HSECHKQMSA-N	No	4.5	363.873	0
102004437	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-SYUZVRHUSA-N	No	0.1	364.189	0
102059823	milbemycin alpha5			C38H56O10	CCCCC(C)C(=O)OC1C(C(OC2(C1O)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C)C	NCJRFOYYZWVGGL-KJRAXIRZSA-N	No	4.2	672.387	0
102059810	Milbemycin beta1			C32H48O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C(C4(CC(C(=CC4C(=O)O3)C)OC)O)CO)C)C)OC1C	GVTIOOAINDAZRR-ZFCFIGDXSA-N	No	4.2	544.34	0
102090451	Nystatin A1			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-OTOFZTBMSA-N	No	-0.2	925.503	0
102215607	octahydrohyperforin			C34H58O4	CC(C)CCC1CC2(C(=C(C(=O)C(C2=O)(C1(C)CCC(C)C)C(=O)C(C)C)CCC(C)C)O)CCC(C)C	RCAWJUYLDQRENX-KIORWJHZSA-N	No	10.5	530.434	0
102460656	12427-38-2			C4H6MnN2S4	C(CN=C([S-])[S-])NC(=S)S.[Mn+2]	YKSNLCVSTHTHJA-UHFFFAOYSA-L	Yes	NA	264.879	0
102025598	ICF-01012			C13H14IN3O	CCN(CC)C(=O)C1=CN=C2C=C(C=CC2=N1)I	UXXZJIQJTHWCQR-UHFFFAOYSA-N	No	2.4	355.018	0
102004873	Asarinin			C20H18O6	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	PEYUIKBAABKQKQ-NRFVGKODSA-N	No	2.7	354.11	0
102438292	Lucifer Yellow CH			C13H9Li2N5O9S2	[Li+].[Li+].C1=C(C=C2C3=C1C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)O)NC(=NN)[O-])S(=O)(=O)[O-]	RPKCZJYDUKVMGF-UHFFFAOYSA-L	Yes	NA	457.016	0
102337568	7,8,17-trihydroxy-4,9,11,13,15,19-docosahexaenoic acid			C22H32O5	CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O	OIWTWACQMDFHJG-DOQOHRHJSA-N	No	3.1	376.225	0
102090452	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-QHDAMUOASA-N	No	-0.2	925.503	0
102240538	Yessotoxin			C55H82O21S2	CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(C=CC(=C)CC=C)O)OC1(C9O)C)C	HCYDZFJGUKMTQB-NPXFOJLGSA-N	No	3.4	1142.479	0
102004827	CYCLOPAMINE			C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-CHMMBVQTSA-N	No	3.5	411.314	0
102004390	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-IGLSILTESA-N	No	-0.4	424.137	0
102004440	Rebaudioside A			C44H70O23	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O	HELXLJCILKEWJH-FHGPOPQDSA-N	No	-2.8	966.431	0
102122858	Pyoverdin D			C55H85N17O22	CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(=O)O)O)O)C(C)O)O	IXTLVPXCZJJUQB-IQNZCSOISA-N	No	-9.3	1335.606	0
102004403	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-NISLILBQSA-N	No	-1.2	804.378	0
102164323	20-epi-Eldecalcitol			C30H50O4	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCCO)O)C	QOVWEUHJARWCDV-NYCYYUDBSA-N	No	5	474.371	0
102004933	Gibberellins			C19H22O6	CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O	IXORZMNAPKEEDV-VUJQQXHTSA-N	No	0.2	346.142	0
102004422	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-ILSCITHTSA-N	No	0.9	615.304	0
102004756	Chebulagic acid			C41H30O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	HGJXAVROWQLCTP-JGPATRSISA-N	No	0.4	954.097	0
102060449	Manzamine A			C36H44N4O	C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78	FUCSLKWLLSEMDQ-ARPZDLDPSA-N	No	5.7	548.352	0
102093851	Avermectin A1a			C49H74O14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5OC)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AFSHKCWTGFDXJR-NPADZPFUSA-N	No	4.4	886.508	0
102066673	Dehydrodidemnin B			C57H87N7O15	CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(=O)C)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O	UUSZLLQJYRSZIS-JFXAYKMFSA-N	No	5.7	1109.626	0
102058611	Prajmaline			C23H33N2O2+	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O	UAUHEPXILIZYCU-BRINTXMHSA-N	No	2.7	369.254	1
102472669	SG-1			C13H30NOP	CCP(CC)C(C(C)(C)C)[NH+](C(C)(C)C)[O-]	UOQGGRNDYZVKLG-UHFFFAOYSA-N	No	3	247.207	0
102004423	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-SJJFEUKHSA-N	No	-0.1	631.299	0
102004922	Bullatine A			C22H33NO2	CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C	OVXLNQAYPUEDSI-RQRZGUFWSA-N	No	2.4	343.251	0
102248370	Bilopaque			C15H17I3NNaO3	CCCC(=NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I)[O-].[Na+]	KTVKGXZZBQCBGD-UHFFFAOYSA-M	Yes	NA	662.824	0
102004871	Tomatidine			C27H45NO2	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1	XYNPYHXGMWJBLV-XAUPDSTMSA-N	No	6.2	415.345	0
102004399	Neferine			C38H44N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC	MIBATSHDJRIUJK-XGDNGBMYSA-N	No	6.7	624.32	0
102004392	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-YISFPTPLSA-N	No	0.6	408.142	0
102066875	Tjn-505			C30H41NO7	CCN1CC2CCC(C34C2CC(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC	IRKIPQJILMFVEY-JPILFFKTSA-N	No	2.4	527.288	0
102004836	Carboxyatractyloside			C31H46O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O	AQFATIOBERWBDY-SRIINCLRSA-N	No	0.8	770.213	0
102059952	Alfaprostol			C24H38O5	COC(=O)CCCC=CCC1C(CC(C1C#CC(CCC2CCCCC2)O)O)O	OZDSQCVLNUIYLN-SFPLFAPXSA-N	No	3.9	406.272	0
102004460	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-HCIRBJGKSA-N	No	1.8	322.168	0
102397311	Sennoside B calcium			C42H36CaO20	C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8[O-])C(=O)O)C=C(C=C4[O-])C(=O)O.[Ca+2]	JQVYZJIFFAHQKX-NSLPDGHNSA-L	Yes	NA	900.143	0
102058013	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-PPPHSJDKSA-N	No	0.1	364.189	0
102426994	Pyoverdin G4R			C44H62N14O18	C1CC(C(=O)N(C1)O)NC(=O)C(CO)NC(=O)CNC(=O)C2CCN=C(N2)C(C(C(=O)O)O)NC(=O)C(CCCN)NC(=O)C(CC(=O)O)NC(=O)C3CCNC4N3C5=CC(=C(C=C5C=C4NC(=O)CCC(=O)N)O)O	HTAUHFFSGPRYNB-ZRPZTRFNSA-N	No	-12	1074.437	0
102435401	GYY-4137			C15H23N2O3PS2	COC1=CC=C(C=C1)[P+](N2CCOCC2)([S-])SN3CCOCC3	CAJPYAWNIMBEDO-UHFFFAOYSA-N	No	2.1	374.089	0
102242661	8-Hete			C20H32O3	CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O	NLUNAYAEIJYXRB-ITNNLBQOSA-N	No	5.2	320.235	0
102142989	Saponaceolide M			C32H46O9	CC(=O)OC(C=C1CCOC1=O)C2C(=C)CCC(C2(C)C)CCC3CCC4(C5(CC(=O)C(O4)(C(O5)(C)C)O)C)OC3	CGNKJJBWOWSOJZ-JFXBOCDESA-N	No	3.5	574.314	0
102004603	Mesembrenone			C17H21NO3	CN1CCC2(C1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	HDNHBCSWFYFPAN-DJNXLDHESA-N	No	2.2	287.152	0
102004755	Chebulinic acid			C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-FUZMXZLNSA-N	No	0.7	956.113	0
102004527	Rhynchophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-GXONQVTISA-N	No	2.3	384.205	0
102058218	gamma-ENDORPHIN			C83H131N19O27S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	GASYAMBJHBRTOE-XUQRMFOXSA-N	No	-8.6	1857.918	0
102004407	Sodium aescinate			C54H84NaO23+	CC(C(C)OC(=O)C)C(=O)OCC12C3CC(C(C1O)OC2CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)(C)C.[Na+]	OJTQULAMLNBGOY-MPAATTOTSA-N	Yes	NA	1123.53	1
102252188	6-Deoxyphysalin H			C28H31ClO9	CC12CC3C4(C56C1C(=O)C(O5)(C7CCC8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)Cl)OCC2C(=O)O3)C	PECDGFVZFWOMJC-LCYROKSGSA-N	No	1.4	546.166	0
102164218	Potassium phosphoramidate			H3KNO3P	N[P+](O)([O-])[O-].[K+]	QWXXWZDPMBSNFP-UHFFFAOYSA-M	Yes	NA	134.949	0
102438950	BBR-3464			C12H38Cl2N8Pt3-6	[CH2]CCCCC[NH-].[CH2]CCCCC[NH-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[Cl-].[Cl-].[Pt].[Pt].[Pt+4]	SAPHDRNPXNGTLI-UHFFFAOYSA-L	Yes	NA	949.152	-6
102066559	Bulleyaconitine A			C35H49NO9	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6C(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC	YRECILNLFWZVRM-NCJNZZLWSA-N	No	2.5	627.341	0
102004439	136849-88-2			C65H106O32	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O	BGTCFSJRFQXBHW-CCDBABIMSA-N	No	-3.5	1398.667	0
102121911	LY-355703			C36H45ClN2O8	CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)CC2=CC(=C(C=C2)OC)Cl)C(C)C3C(O3)C4=CC=CC=C4	LSXOBYNBRKOTIQ-VIVUCZJBSA-N	No	6.5	668.286	0
102057278	75410-53-6			C54H87NaO26S	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CC(C67C5(CCC6(C(OC7=O)(C)CCCC(C)C)O)C)O)C)OS(=O)(=O)[O-])O)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)OC)O)O.[Na+]	JEBRMYZXRSTSKU-MOHLGFAHSA-M	Yes	NA	1206.51	0
102080757	guttiferone K			C38H50O6	CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C	SHBMQWRFQJLYJU-ZZEFGTIFSA-N	No	10.4	602.361	0
102215165	BLINTOL			C9H19O9SSe+	C1C(C(C([Se+]1CC(C(C[OH2+])OS(=O)(=O)[O-])O)CO)O)O	MNKLUXFUQDWBAR-CKEAQHIUSA-O	No	NA	382.992	1
102058217	alpha-ENDORPHIN			C77H120N18O26S	CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	NXSIJWJXMWBCBX-RYPFWJEGSA-N	No	-9.7	1744.834	0
102004445	Cyasterone			C29H44O8	CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O	NEFYSBQJYCICOG-AQHKCISRSA-N	No	1	520.304	0
102004405	Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O	LATYEZNGPQKAIK-IPRVBXPUSA-N	No	0.7	584.189	0
102004475	Picrinine			C20H22N2O3	CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)C(=O)OC	BDXYPHKGNUGUFG-UTUVPNRPSA-N	No	2.1	338.163	0
102004818	Ganoderic acid A			C30H44O7	CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O	DYOKDAQBNHPJFD-ZQEHRSJRSA-N	No	2.2	516.309	0
102004413	Koumine			C20H22N2O	CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C	VTLYEMHGPMGUOT-SQMWYMQWSA-N	No	2.5	306.173	0
102004523	Morroniside			C17H26O11	CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC	YTZSBJLNMIQROD-KKXWVXHZSA-N	No	-1.8	406.148	0
102004616	Humantenmine			C19H22N2O3	CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC	BIGABVPVCRHEES-NKZRWYIWSA-N	No	1.3	326.163	0
102063628	01/05/2610			C34H24N6Na4O16S4	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)[O-])[O-])OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)[O-])[O-].[Na+].[Na+].[Na+].[Na+]	BPHHNXJPFPEJOF-UHFFFAOYSA-J	Yes	NA	991.972	0
102004890	Eupalinolide B			C24H30O9	CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2	HPWMABTYJYZFLK-GOMZETCQSA-N	No	1.2	462.189	0
102004944	Clivorine			C21H27NO7	CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C	YEGVHSDONMXATH-XNDQNTFUSA-N	No	2	405.179	0
102060335	Neosurugatoxin			C30H34BrN5O15	CC1(C2=NC3=C(NCC2C(C14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6C(C(C(C(C6OC7C(C(C(CO7)O)O)O)O)O)O)O)NC(=O)NC3=O)O	BQGIDCZWFREXJV-DDIQVJAMSA-N	No	-5.6	783.123	0
102063129	verticinone			C27H43NO3	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O	IQDIERHFZVCNRZ-DVFBZCKRSA-N	No	3.9	429.324	0
102355775	l-685,458			C39H52N4O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O	MURCDOXDAHPNRQ-ZYSDIQSLSA-N	No	5.9	672.389	0
102161891	RH-1691			C25H20ClN3O6S3	CC1=C(C(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)Cl)C=CC=CC=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)OC	NNPLVAWAUXZORM-JJROYQGBSA-N	No	5.1	589.02	0
102004490	Benzoylmesaconine			C31H43NO10	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	PULWZCUZNRVAHT-PUAFOYDXSA-N	No	-0.7	589.289	0
102165228	Antcin K			C29H44O6	CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)O)O)C)O)C	RWTLLOHEXIZDCG-IOVOGUBCSA-N	No	4	488.314	0
102004920	Aconine			C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-YIGCTVLISA-N	No	-2.5	499.278	0
102239814	Corynantheine			C22H26N2O3	COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC	TZUGIFAYWNNSAO-VXQWDRHASA-N	No	3.2	366.194	0
102298952	Maduramycin			C47H80O17	CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)OC7CC(C(C(O7)C)OC)OC)(C)O)C	RWVUEZAROXKXRT-HQZQSUFQSA-N	No	3.9	916.54	0
102315666	RNWMKMFWVBYAMX-RKYNPMAHSA-N			C16H15N7O5S3	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O)SCC4=CNN=C4	RNWMKMFWVBYAMX-KXDGEKGBSA-N	No	-0.4	481.03	0
102107923	alpha-PHP			C16H23NO	CCCCC(C(=O)C1=CC=CC=C1)N2CCCC2	KYIJLDDXQWBNGX-UHFFFAOYSA-N	No	4	245.178	0
102056199	Mdl-72403			C7H13FN2O2	COC(=O)C(CF)(C=CCN)N	KIQXCFBLXGRXPY-TYWZFMJISA-N	No	-1.1	176.096	0
102004620	Echitamine			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-NOSKJILUSA-N	No	0.7	385.213	1
102004668	incensole acetate			C22H36O3	CC1=CCCC(=CCC2(CCC(O2)(C(CC1)OC(=O)C)C)C(C)C)C	HVBACKJYWZTKCA-OVLSTOOUSA-N	No	4.7	348.266	0
102004683	Mesembrine			C17H23NO3	CN1CCC2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC	DAHIQPJTGIHDGO-DJNXLDHESA-N	No	2	289.168	0
102004626	2-Hydroxy-1,8-cineole			C10H18O2	CC1(C2CCC(O1)(C(C2)O)C)C	YVCUGZBVCHODNB-HHCGNCNQSA-N	No	1.2	170.131	0
102004872	Tussilagone			C23H34O5	CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C	CFUPNMDNSQIWBB-IUYOBALFSA-N	No	4.1	390.241	0
102059865	Talisomycin B			C62H98N20O26S2	CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCNCCCCN)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N	JBMBADLYKKSXRS-FUATYRKLSA-N	No	-12.4	1602.64	0
102416773	Alternan			C72H122O61	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OCC4C(C(C(C(O4)OCC5C(C(C(C(O5)OCC6C(C(C(C(O6)O)O)O)O)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O)O)O)O)O)O)O	APEJVXXFVRVZCI-QKAHIBNBSA-N	No	-24	1962.644	0
102004768	Ponicidin			C20H26O6	CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C	WHRDRHNMTIXZNY-IGVYONMTSA-N	No	0.6	362.173	0
102004391	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-BSJQODTGSA-N	No	-1.4	440.132	0
102004667	Incensole			C20H34O2	CC1=CCCC(=CCC2(CCC(O2)(C(CC1)O)C)C(C)C)C	SSBZLMMXFQMHDP-AWBFOCMTSA-N	No	4.1	306.256	0
102089122	cyclosporin metabolite M8			C62H111N11O14	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CCO)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	OQLOXFAEYPRXJG-DQCBHWIGSA-N	No	4.9	1233.831	0
102240622	Zinpyr-1			C46H37Cl2N6O5+	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Cl)O)CN(CC5=CC=CC=[NH+]5)CC6=CC=CC=N6)CN(CC7=CC=CC=N7)CC8=CC=CC=N8)Cl)C(=O)O	NKEYRLVORYSIBB-UHFFFAOYSA-O	No	3.3	823.22	1
102004532	Jujuboside B			C52H84O21	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O	OAVAUZCEOWCYCC-VHRIIAKOSA-N	No	0.5	1044.551	0
102422092	Ganoderenic Acid A			C30H42O7	CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O	OVUOUFPIPZJGME-UVENDRLPSA-N	No	2.3	514.293	0
102060378	Cgp-23996			C73H99N15O18	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)C(=O)O)CO)C(C)O)CC6=CC=C(C=C6)O)O	HTEPNQQGQXAYEW-HBHVGQQESA-N	No	-0.8	1473.729	0
102004807	Gambogenic Acid			C38H46O8	CC(=CCCC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC34C5CC(C=C3C2=O)C(=O)C4(OC5(C)C)CC=C(C)C(=O)O)O)C)C	RCWNBHCZYXWDOV-KGGZARHBSA-N	No	7.9	630.319	0
102252187	6,7-Dehydrophysalin H			C28H29ClO9	CC12CC3C4(C56C1C(=O)C(O5)(C7C=CC8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)Cl)OCC2C(=O)O3)C	UVIUVGPJSXBQBX-LCYROKSGSA-N	No	1.1	544.15	0
102118043	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-WWXFQASFSA-N	No	1.8	322.168	0
102372175	1alpha,25-(OH)2-19-Nor-vitamin D3			C26H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	PKFBWEUIKKCWEW-OFFRPJESSA-N	No	5.2	404.329	0
102052699	Emicymarin			C30H46O9	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)O	MABTYQWWFMMYTE-DMDLFZKXSA-N	No	0.6	550.314	0
102233651	Humantenmine			C19H22N2O3	CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC	BIGABVPVCRHEES-GRTKJFNLSA-N	No	1.3	326.163	0
102297945	117978-77-5			C98H141N25O23S4	CCC(C)C(C(=NC(C)C(=NC1CSCC(N=C(C(N=C(C(N=C(C(N=C1O)CCCCN)O)CC2=CC=CC=C2)O)CC(C)C)O)C(=NC3C(SCC(N=C(CN=C(C4CCCN4C3=O)O)O)C(=NC(C)C(=NC(CCCCN)C(=NC(=CC)C(=NCC(=NC5CSCC6C(=NC=CSCC(C(=NC(C(=N6)O)CC7=CC=C(C=C7)O)O)N=C(C(N=C(C(N=C5O)CC8=CC=CC=C8)O)CC(=N)O)O)O)O)O)O)O)O)C)O)O)O)N	AHMZTHYNOXWCBS-ZHZMTGQKSA-N	No	7.4	2164.955	0
102004766	Dulcoside A			C38H60O17	CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)O)O)O)O	CANAPGLEBDTCAF-KJLFSTNRSA-N	No	-0.7	788.383	0
102004925	Neogambogic acid			C38H46O9	CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)O)C)C	BLDWFKHVHHINGR-HVXYSXQHSA-N	No	6.3	646.314	0
102004775	Ganoderenic Acid A			C30H42O7	CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O	OVUOUFPIPZJGME-QQVAANSYSA-N	No	2.3	514.293	0
102004777	Angustifoline			C14H22N2O	C=CCC1C2CC(CN1)C3CCCC(=O)N3C2	VTIPIBIDDZPDAV-IFWUJCSASA-N	No	1.4	234.173	0
102427186	p-Sulfonatocalix(4)arene			C28H20O16S4-4	C1C2=CC(=CC(=C2[O-])CC3=CC(=CC(=C3[O-])CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)[O-])[O-])S(=O)(=O)O)S(=O)(=O)O	JFYBCAFLVNKHHG-UHFFFAOYSA-J	No	3.8	739.963	-4
102248366	Laserpitin			C25H38O7	CC=C(C)C(=O)OC1CC(C(=O)C(C2(C1C(CC2)(C(C)C)O)C)OC(=O)C(=CC)C)(C)O	LYTPVRMVQVQYGM-XOPMVEEHSA-N	No	4	450.262	0
102119835	Peimisine			C27H41NO3	CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	KYELXPJVGNZIGC-OUJFGGGASA-N	No	2.7	427.309	0
102428265	DMP-565			C31H52O3	CC(C)CCCC(C)C1COC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C(C=C)O	KIOUIMVIZXYLFV-HUVKMZFKSA-N	No	7	472.392	0
102004880	Cimicifugoside			C37H54O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	XUJMHSCMPCZWOV-DMMGXQSLSA-N	No	2.6	674.367	0
102090389	BC 757			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-WFKAJDSSSA-N	No	3.5	378.241	0
102057081	Mdl-72567			C20H19N2O6+	CC1=C(C(C(=C(C2=CC=CO2)[OH2+])C(=N1)C)C3=CC=CC=C3[N+](=O)[O-])C(=O)OC	SBALTVHKXUGWIE-UHFFFAOYSA-O	No	2.4	383.124	1
102004918	Rebaudioside D			C50H80O28	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O	RPYRMTHVSUWHSV-LJQFGQLYSA-N	No	-4.4	1128.484	0
102004571	UVEDALIN			C23H28O9	CC1C(O1)(C)C(=O)OC2C3C(C=C(CCC=C(C2OC(=O)C)C(=O)OC)C)OC(=O)C3=C	JIEVJXRUYDZFTD-RSFYPPKCSA-N	No	1.9	448.173	0
102318088	Cgp-42700			C42H36N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)CC9=CC=CC=C9)N(C)C(=O)C1=CC=CC=C1)OC	ABNYYFBELSVSNV-URGGTLMISA-N	No	6.5	660.274	0
102029163	Wilfoside C1N			C56H90O19	CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)C)C)C)OC)O	YUDOHRCAEPBFBO-JMKIOWMKSA-N	No	4.1	1066.608	0
102004398	Methyl protodioscin			C52H86O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC	HSSJYSJXBOCKQM-KEPNEPTCSA-N	No	-0.7	1062.561	0
102004814	Ganoderic acid H			C32H44O9	CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C	YCXUCEXEMJPDRZ-KEPZXGJHSA-N	No	2.6	572.299	0
102291212	119059-81-3			C29H47NO7S	CC(CCC(=O)NC(CSCC(=O)O)C(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	ZWSORXOIMLQGIS-QEUCWCCYSA-N	No	4.5	553.307	0
102068322	SYN-1012			C12H9N4NaO3S	CN1C=C(N=N1)C=CC=C2C3N(C2=O)C(=CS3)C(=O)[O-].[Na+]	JBOBKVYCFLJNDB-RXAFNHSSSA-M	Yes	NA	312.029	0
102020874	SiaLev			C14H24N2O10	CC(=O)CCC(=O)NNC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O	IQRNKWPQQJKTCA-UNJYRZTGSA-N	No	-5.8	380.143	0
102485300	CW-002			C52H68N2O12+2	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCCOC(=O)C=CC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C	VAAOJRNWUCWLCQ-IYXRSPHZSA-N	No	7.8	912.477	2
102601424	GQ1b-Ganglioside			C106H194N10O56	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)CO)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)OC7(CC(C(C(O7)C(C(CO)OC8(CC(C(C(O8)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)O)O)O)C(C=CCCCCCCCCCCCCC)O.N.N.N.N	IOULOLQJODJAEM-BSALKOQBSA-N	Yes	NA	2504.267	0
102582077	Eumelanins			C23H20N4O8S2	C1=C(C=C2C(=C1O)NC(=C(S2)C3=CN=C4C(=CC(=CC4=O)CC(C(=O)O)N)S3)C(=O)O)CC(C(=O)O)N	SBZBDWBZQAABFX-UHFFFAOYSA-N	No	-4.9	544.072	0
102602221	Potassium Urate			C5H3KN4O3	C12=C(NC(=O)NC1=O)N=C(N2)[O-].[K+]	DCCRVWCOAHRDKP-UHFFFAOYSA-M	Yes	NA	205.984	0
102514741	Lutein			C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-HZNSELMYSA-N	No	11	568.428	0
102515111	Insariotoxin			C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-FFAXHEMHSA-N	No	0.9	466.22	0
102601374	bleomycin a2			C55H84N17O21S3+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O	OYVAGSVQBOHSSS-GONMCNJQSA-O	No	-7.5	1414.519	1
102601886	Diammonium glycyrrhizinate			C42H68N2O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N.N	SPPIIOPGDLITJE-DOAZJTLJSA-N	Yes	NA	856.457	0
102601869	Tricalcium silicon pentaoxide			Ca3O5Si-8	[O-2].[O-2].[O-2].[O-2].[O-2].[Si].[Ca].[Ca].[Ca+2]	MHLIJQCRPUZAAV-UHFFFAOYSA-N	Yes	NA	227.839	-8
102601887	deslorelin acetate			C66H87N17O14	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8.CC(=O)O	LYCYLGFSIXIXAB-MYBXSAGESA-N	Yes	NA	1341.662	0
102514740	beta-Escin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-YVTXESRXSA-N	No	0.7	1130.551	0
102503759	METRIZOATE SODIUM			C12H10I3N2NaO4	CC(=NC1=C(C(=C(C(=C1I)C(=O)O)I)N(C)C(=O)C)I)[O-].[Na+]	UKIYDXCFKFLIMU-UHFFFAOYSA-M	Yes	NA	649.767	0
102572331	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-WFELOUSSSA-N	No	3.8	809.448	0
102602141	Pam3CSK4			C81H159Cl3N10O13S	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O.Cl.Cl.Cl	INNTZVXVIZIYBF-PXSLIBMESA-N	Yes	NA	1617.087	0
102600841	Quinidine gluconate			C26H36N2O9	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.C(C(C(C(C(C(=O)O)O)O)O)O)O	XHKUDCCTVQUHJQ-OSPZJNBRSA-N	Yes	NA	520.242	0
102565445	Glucopsychosine			C24H47NO7	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O	HHJTWTPUPVQKNA-GKSLDGPXSA-N	No	3.7	461.335	0
102532627	77672-35-6			C23H37N8O5+	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)[NH-])C(=O)NC2=CC=C(C=C2)[N+](=O)O)[NH3+]	PSRHRZJMQJHSBF-GRGSLBFTSA-O	No	-0.1	505.289	1
102601976	Concanamycin B			C45H73NO14	CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)O)C)C)OC)O)O)OC3CC(C(C(O3)C)OC(=O)N)O)C	AQXXGIBOZQZSAT-BMJLWMOJSA-N	No	5.6	851.503	0
102602353	HT-2 Toxin			C22H32O8	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C	PNKLMTPXERFKEN-HQCOZMOOSA-N	No	0.4	424.21	0
102515386	Cochliobolin A			C25H36O4	CC1CC(OC12CCC3(C2CC=C(C4C(C3)C(CC4=O)(C)O)C=O)C)C=C(C)C	MWYYLZRWWNBROW-HAHMYURFSA-N	No	3.5	400.261	0
102601599	12690-20-9			KO5PTi	[O-]P(=O)([O-])[O-].O=[Ti+2].[K+]	SALUEWWYAZZYMC-UHFFFAOYSA-K	Yes	NA	197.86	0
102515211	NIVALENOL			C15H20O7	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO	UKOTXHQERFPCBU-IVXSKODCSA-N	No	-1.7	312.121	0
102518309	Maresin 1			C22H32O4	CCC=CCC=CCC(C=CC=CC=CC(CC=CCCC(=O)O)O)O	HLHYXXBCQOUTGK-LUSCUACYSA-N	No	4	360.23	0
102600848	Erythromycin stinoprate			C45H80N2O17S	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O.CC(=O)NC(CS)C(=O)O	HXKNXCFNAJGZCM-YTTNEWHTSA-N	Yes	NA	952.518	0
102580518	Fidaxomicin			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-SZYXOGSFSA-N	No	6.4	1056.425	0
102601340	Arphamenine B			C16H25ClN4O4	C1=CC(=CC=C1CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O)O.Cl	JBDPEPZHJGYZFT-STEACBGWSA-N	Yes	NA	372.156	0
102514950	Neosolaniol			C19H26O8	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	TVZHDVCTOCZDNE-MPNYEMCZSA-N	No	-0.9	382.163	0
102601578	12070-13-2			CW2	[C+]#[W]=[W-]	FHLFYDOXSZQEPO-UHFFFAOYSA-N	No	NA	381.905	0
102515200	Heptylpenicillin			C16H25N2O4S-	CCCCCCCC(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)[O-]	XVASOOUVMJAZNJ-MBNYWOFBSA-M	No	4.1	341.154	-1
102533562	Morellic acid			C33H36O8	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)O)C(=O)C4=CC5CC6C4(O2)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)C	COVMVPHACFXMAX-NLAWGVGUSA-N	No	5.4	560.241	0
102594489	ginkgolide K			C20H22O9	CC1=C2C(C(C34C25C(=O)OC3CC(C46C(C(=O)OC6O5)O)C(C)(C)C)O)OC1=O	MGXAKXRVQRODDX-SURJIONSSA-N	No	0.1	406.126	0
102515038	15-Acetyldeoxynivalenol			C17H22O7	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)COC(=O)C	IDGRYIRJIFKTAN-ZVGXDTLWSA-N	No	-0.7	338.137	0
102515221	HT-2 Toxin			C22H32O8	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C	PNKLMTPXERFKEN-ZCJGQMPNSA-N	No	0.4	424.21	0
102600897	1852-50-2			C24H32O9	CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	FQYGGFDZJFIDPU-CMGXFLBDSA-N	No	1.1	464.205	0
102579672	isocladosporin			C16H20O5	CC1CCCC(O1)CC2CC3=CC(=CC(=C3C(=O)O2)O)O	WOMKDMUZNBFXKG-TVYUQYBPSA-N	No	3.3	292.131	0
102594487	Etimicin			C21H43N5O7	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CCC(O3)CN)N)N	NZGMVSJQULXLHF-NORJTPJDSA-N	No	-4.2	477.316	0
102602038	125093-93-8			C154H257N49O40S	CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CCCCN)N	FBYWUGLFWCEKAN-LPTVATHXSA-N	No	-12.4	3465.934	0
102574506	Gl-X			C49H88O16	CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC	VRAWCJBJKOVEFB-SYYKHUOCSA-N	No	10.7	932.607	0
102601261	Furosemide acyl glucuronide			C18H19ClN2O11S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl	RNVHHPUYELVHRE-MWTYEHBWSA-N	No	0.2	506.04	0
102602666	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-ORSAWDIWSA-N	No	2.5	791.482	0
102601810	Pristinamycin IA			C45H54N8O10	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C	YGXCETJZBDTKRY-QQOZLVKHSA-N	No	2.8	866.396	0
3747	ipriflavone	D01338	HMDB0032987	C18H16O3	CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3	SFBODOKJTYAUCM-UHFFFAOYSA-N	No	4	280.11	0
3090	dimetridazole	D07855		C5H7N3O2	CC1=NC=C(N1C)[N+](=O)[O-]	IBXPYPUJPLLOIN-UHFFFAOYSA-N	No	0.1	141.054	0
60651	Marbofloxacin	D08156		C17H19FN4O4	CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F	BPFYOAJNDMUVBL-UHFFFAOYSA-N	No	-0.5	362.139	0
9576866	Desfuroylceftiofur			C14H15N5O5S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CS)C(=O)O	OITCOWCNESRWSM-RWFJUVPESA-N	No	-1	429.024	0
4038	MECLOFENAMATE SODIUM	"C02996;D08162"		C14H10Cl2NNaO2	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl.[Na+]	OGPIIGMUPMPMNT-UHFFFAOYSA-M	Yes	NA	316.999	0
644076	Lysine vasopressin			C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BJFIDCADFRDPIO-DZCXQCEKSA-N	No	-3.9	1055.432	0
56842162	BCE protocol			C84H120Cl2N19O34PtS3+	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.[NH2-].[NH2-].Cl[Pt+2]Cl	BHRVAIICIGFRCX-QZLFEHEWSA-M	Yes	NA	2299.643	1
6437358	Rhizoxin			C35H47NO9	CC1C=CC2C(O2)(C(CC(OC(=O)C3C(O3)CC4CC1OC(=O)C4)C(C)C(C(=CC=CC(=CC5=COC(=N5)C)C)C)OC)O)C	OWPCHSCAPHNHAV-QIPOKPRISA-N	No	5.5	625.325	0
2725	chlorpheniramine	"C06905;D07398"	HMDB0001944	C16H19ClN2	CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2	SOYKEARSMXGVTM-UHFFFAOYSA-N	No	3.4	274.124	0
4688	pargyline	"C07414;D08453"	HMDB0015563	C11H13N	CN(CC#C)CC1=CC=CC=C1	DPWPWRLQFGFJFI-UHFFFAOYSA-N	No	2.1	159.105	0
5265	spiperone	D01051		C23H26FN3O2	C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F	DKGZKTPJOSAWFA-UHFFFAOYSA-N	No	3	395.201	0
27503	CROMOLYN SODIUM	D00526		C23H14Na2O11	C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-].[Na+].[Na+]	VLARUOGDXDTHEH-UHFFFAOYSA-L	Yes	NA	512.033	0
54359	SAVOXEPIN			C25H26N2O	C1CCC(C1)CN2CCC3=C(CC2)C4=C(C=CC(=C4)C#N)OC5=CC=CC=C35	MUAHMQUPOQGKOQ-UHFFFAOYSA-N	No	4.9	370.205	0
24550	Tin difluoride	D05919		F2Sn	F[Sn]F	ANOBYBYXJXCGBS-UHFFFAOYSA-L	No	NA	157.899	0
16124	Methylenediphosphonic acid	D04887		CH6O6P2	C(P(=O)(O)O)P(=O)(O)O	MBKDYNNUVRNNRF-UHFFFAOYSA-N	No	-3.3	175.964	0
134940	Hexanediamine			C6H16N2	CCCCCC(N)N	SYECJBOWSGTPLU-UHFFFAOYSA-N	No	1.2	116.131	0
9881151	59016-56-7			C8H10BF4N3	[B-](F)(F)(F)F.CN(C)C1=CC=[N+](C=C1)C#N	MBLVMDCQDCVKNE-UHFFFAOYSA-N	Yes	NA	235.09	0
11725766	Azastene			C23H33NO2	CC1(C2=CCC3C4CCC(C4(CCC3C2(CC5=C1ON=C5)C)C)(C)O)C	AXLOCHLTNQDFFS-BESJYZOMSA-N	No	4.7	355.251	0
3177	Dup 697	C11704		C17H12BrFO2S2	CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F	AJFTZWGGHJXZOB-UHFFFAOYSA-N	No	5.3	409.945	0
9799453	Thioflosulide			C16H13F2NO3S2	CS(=O)(=O)NC1=C(C=C2C(=C1)CCC2=O)SC3=C(C=C(C=C3)F)F	HDUWKQUHMUSICC-UHFFFAOYSA-N	No	2.9	369.03	0
5357696	Rubidium			Rb	[Rb]	IGLNJRXAVVLDKE-UHFFFAOYSA-N	No	NA	84.912	0
2968	decamethonium	C11733	HMDB0015375	C16H38N2+2	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	MTCUAOILFDZKCO-UHFFFAOYSA-N	No	3.9	258.303	2
10921	DECAMETHONIUM BROMIDE			C16H38Br2N2	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]	HLXQFVXURMXRPU-UHFFFAOYSA-L	Yes	NA	418.138	0
31193	Cadmium ion		HMDB0003638	Cd+2	[Cd+2]	WLZRMCYVCSSEQC-UHFFFAOYSA-N	No	NA	113.903	2
159928	22437-79-2			C4H4Na2O4S	C(C(C(=O)[O-])S)C(=O)[O-].[Na+].[Na+]	VZFDRQUWHOVFCA-UHFFFAOYSA-L	Yes	NA	193.963	0
6268	Mercaptosuccinic acid			C4H6O4S	C(C(C(=O)O)S)C(=O)O	NJRXVEJTAYWCQJ-UHFFFAOYSA-N	No	-0.4	149.999	0
93150	Creatinine sulfate			C4H9N3O5S	CN1CC(=O)N=C1N.OS(=O)(=O)O	MEVXSUZBFYZPHZ-UHFFFAOYSA-N	Yes	NA	211.026	0
133031	MK-996			C30H28N4O3S	CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)C5=CC=CC=C5)N=C(C=C2C)C	LIUNMFCWFYFUGQ-UHFFFAOYSA-N	No	5.9	524.188	0
86474	Gentamicin A sulfate			C18H36N4O10	CNC1C(COC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)O)N)N)N)O	LKKVGKXCMYHKSL-UHFFFAOYSA-N	No	-6.4	468.243	0
25079060	PYX 1			C70H105Cl2N19O16	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CC(=C(C=C2)O)CC3=C(C=CC=C3Cl)Cl)NC(=O)C	LNUMCIVYAIEPPL-XFBIFGDYSA-N	No	0.5	1537.736	0
132982	155015-71-7			C26H34N4O10	C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NCCCCCN2C(=O)C=CC2=O	AWYSNGNHQFFZEX-UHFFFAOYSA-N	No	-3.5	562.227	0
10334	TOLUENE-3,4-DITHIOL			C7H8S2	CC1=CC(=C(C=C1)S)S	NIAAGQAEVGMHPM-UHFFFAOYSA-N	No	2.6	156.007	0
6321	DMPS	C10922		C3H8O3S3	C(C(CS(=O)(=O)O)S)S	JLVSRWOIZZXQAD-UHFFFAOYSA-N	No	-0.2	187.964	0
91933123	omega-Conotoxin			C102H172N36O32S7	CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(=O)O)C(=O)NC3CSSCC(NC3=O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC4CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC4=O)CCCNC(=N)N)CO)CCCCN)C(=O)N)CCCCN	KNJNGVKTAFTUFL-OCMUWRIYSA-N	No	-15.1	2638.102	0
941361	flunarizine	D07971	HMDB0015589	C26H26F2N2	C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	SMANXXCATUTDDT-QPJJXVBHSA-N	No	6	404.206	0
21109	TRIMETAZIDINE	D08642		C14H22N2O3	COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC	UHWVSEOVJBQKBE-UHFFFAOYSA-N	No	1	266.163	0
8249	PHENFORMIN	"C07673;D08351"	HMDB0015050	C10H15N5	C1=CC=C(C=C1)CCN=C(N)N=C(N)N	ICFJFFQQTFMIBG-UHFFFAOYSA-N	No	-0.8	205.133	0
132011	Ksg-504			C31H49N5O8S	CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)C1=CC2=CC=CC=C2C=C1.C(CC(C(=O)O)N)CN=C(N)N	TXTJVOOURRNANH-QEXBQMGZSA-N	Yes	NA	651.33	0
65910	Emitefur	D03987		C28H19FN4O8	CCOCN1C=C(C(=O)N(C1=O)C(=O)C2=CC(=CC=C2)C(=O)OC3=C(C=CC(=N3)OC(=O)C4=CC=CC=C4)C#N)F	WTSKMKRYHATLLL-UHFFFAOYSA-N	No	3.6	558.119	0
5282192	SORIVUDINE	D01734		C11H13BrN2O6	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)C=CBr	GCQYYIHYQMVWLT-HQNLTJAPSA-N	No	-0.9	347.996	0
5386	tegafur	"C12673;D01244"		C8H9FN2O3	C1CC(OC1)N2C=C(C(=O)NC2=O)F	WFWLQNSHRPWKFK-UHFFFAOYSA-N	No	-0.3	200.06	0
2577	carmofur	"C13252;D01784"		C11H16FN3O3	CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F	AOCCBINRVIKJHY-UHFFFAOYSA-N	No	2.6	257.118	0
100608	2,6-Dihydroxy-3-cyanopyridine			C6H4N2O2	C1=CC(=O)NC(=C1C#N)O	BFHKYHMCIAMQIN-UHFFFAOYSA-N	No	0	136.027	0
265237	Withaferin A	C08841		C28H38O6	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO	DBRXOUCRJQVYJQ-CKNDUULBSA-N	No	3.8	470.267	0
23706212	Potassium warfarin	D01280		C19H15KO4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+]	WSHYKIAQCMIPTB-UHFFFAOYSA-M	Yes	NA	346.061	0
58505	Sematilide			C14H23N3O3S	CCN(CC)CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)C	KHYPYQZQJSBPIX-UHFFFAOYSA-N	No	0.5	313.146	0
58504	SEMATILIDE HYDROCHLORIDE	D04955		C14H24ClN3O3S	CCN(CC)CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)C.Cl	OKXAJGDKHKNFAX-UHFFFAOYSA-N	Yes	NA	349.123	0
451674	Triterpenoid		HMDB0004309	C30H48O7S	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COS(=O)(=O)O)O)C)C)C2C1)C)C(=O)O)C	XBZYWSMVVKYHQN-MYPRUECHSA-N	No	5.9	552.312	0
129689767	N-succinyl-chitosan			C22H37N3O15	C1CC(=O)N(C1=O)C2C(C(C(OC2OC3C(OC(C(C3O)N)O)CO)CO)OC4C(C(C(C(O4)CO)O)O)N)O	WRIHKSUUDKBHKX-FOJYHHFLSA-N	No	-7.8	583.222	0
85094073	4-(4-Methoxybenzoyl)-3-hydroxy-5-phenylfuran-2(5H)-one			C18H14O5	COC1=CC=C(C=C1)C(=C2C(OC(=O)C2=O)C3=CC=CC=C3)O	KPEIDIRBFYUUMN-UHFFFAOYSA-N	No	3.3	310.084	0
47251	IN 270			C15H21Br3N2	C[N+](C)(C)CCC[N+]1=CC2=CC=CC=C2C(=C1)Br.[Br-].[Br-]	IBABVQIIFVJKAG-UHFFFAOYSA-L	Yes	NA	467.923	0
24963	CALCIUM NITRATE			CaN2O6	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ca+2]	ZCCIPPOKBCJFDN-UHFFFAOYSA-N	Yes	NA	163.938	0
102358611	CDP-1			C76H130N32O16	CC(C)CC(C(=NC(CC1=CC=C(C=C1)O)C(=NC(CCCNC(=N)N)C(=NC(CCCNC(=N)N)C(=NC(CCCNC(=N)N)C(=NC(CC2=CC=CC=C2)C(=NC(C(C)C)C(=NC(C(C)C)C(=NCC(=NC(CCCNC(=N)N)C(=O)O)O)O)O)O)O)O)O)O)O)N=C(C(CCCNC(=N)N)N=C(CN=C(CN=C(C(CCCNC(=N)N)N)O)O)O)O	LGSYJFQYQJHDPI-LTOAFHPVSA-N	No	0.5	1747.034	0
72452	Isometamidium			C28H26N7+	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N	UGKOYGZYLRKTJH-UHFFFAOYSA-O	No	5.9	460.225	1
92295	Isometamidium chloride	C11201		C28H26ClN7	CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N.[Cl-]	QNZJTSGALAVCLH-UHFFFAOYSA-N	Yes	NA	495.194	0
121249	2-Hydroxydesipramine		HMDB0060992	C18H22N2O	CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O	NVJBOLMRGMDGLD-UHFFFAOYSA-N	No	4.5	282.173	0
3478	glipizide	D00335	HMDB0015200	C21H27N5O4S	CC1=NC=C(N=C1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3	ZJJXGWJIGJFDTL-UHFFFAOYSA-N	No	1.9	445.178	0
188298	7-Aminoclonazepam		HMDB0041817	C15H12ClN3O	C1C(=O)NC2=C(C=C(C=C2)N)C(=N1)C3=CC=CC=C3Cl	HEFRPWRJTGLSSV-UHFFFAOYSA-N	No	1.8	285.067	0
23663967	bucladesine	D01238		C18H23N5NaO8P	CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)[O-])OC(=O)CCC.[Na+]	KRBZRVBLIUDQNG-JBVYASIDSA-M	Yes	NA	491.118	0
6116	Calcium acetate	D00931		C4H6CaO4	CC(=O)[O-].CC(=O)[O-].[Ca+2]	VSGNNIFQASZAOI-UHFFFAOYSA-L	Yes	NA	157.989	0
5311044	Cicaprost			C22H30O5	CCC#CCC(C)C(C#CC1C(CC2C1CC(=CCOCC(=O)O)C2)O)O	ARUGKOZUKWAXDS-SEWALLKFSA-N	No	2.1	374.209	0
4300193	sialyl-lewisx			C31H52N2O23	CC1C(C(C(C(O1)OC(C(C=O)NC(=O)C)C(C(CO)O)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O	LAQPKDLYOBZWBT-UHFFFAOYSA-N	No	-8.6	820.296	0
91494	5-Bromouridine			C9H11BrN2O6	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)Br	AGFIRQJZCNVMCW-UAKXSSHOSA-N	No	-1.1	321.98	0
6702	1-AMINO-2-METHYLANTHRAQUINONE	C19320		C15H11NO2	CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N	ZLCUIOWQYBYEBG-UHFFFAOYSA-N	No	3.1	237.079	0
9568512	Thioacetazone	D08584		C10H12N4OS	CC(=O)NC1=CC=C(C=C1)C=NNC(=S)N	SRVJKTDHMYAMHA-WUXMJOGZSA-N	No	1	236.073	0
47909	ranitidine hydrochloride			C13H23ClN4O3S	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.Cl	GGWBHVILAJZWKJ-UHFFFAOYSA-N	Yes	NA	350.118	0
71421	Loperamide oxide	D07113		C29H33ClN2O3	CN(C)C(=O)C(CC[N+]1(CCC(CC1)(C2=CC=C(C=C2)Cl)O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4	KXVSBTJVTUVNPM-UHFFFAOYSA-N	No	4.5	492.218	0
65709	Caroverine	D07098		C22H27N3O2	CCN(CC)CCN1C2=CC=CC=C2N=C(C1=O)CC3=CC=C(C=C3)OC	MSPRUJDUTKRMLM-UHFFFAOYSA-N	No	3.2	365.21	0
5282517	Alatrofloxacin mesylate	D02470		C27H29F3N6O8S	CC(C(=O)NC(C)C(=O)NC1C2C1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N.CS(=O)(=O)O	CYETUYYEVKNSHZ-RSUMCGCKSA-N	Yes	NA	654.172	0
5826	D-Amphetamine	"C07884;D03740"	HMDB0015516	C9H13N	CC(CC1=CC=CC=C1)N	KWTSXDURSIMDCE-QMMMGPOBSA-N	No	1.8	135.105	0
54911	NEFAZODONE HYDROCHLORIDE	D00819		C25H33Cl2N5O2	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl.Cl	DYCKFEBIOUQECE-UHFFFAOYSA-N	Yes	NA	505.201	0
4668904	(dichloromethanediyl)bis[hydrogen (phosphonate)]			CH2Cl2O6P2-2	C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl	ACSIXWWBWUQEHA-UHFFFAOYSA-L	No	-2.2	241.87	-2
83970	Doxorubicinol		HMDB0041884	C27H31NO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(CO)O)O)N)O	NKZRZOVSJNSBFR-FEMMEMONSA-N	No	1.3	545.19	0
6364626	Epoprostenol sodium			C20H31NaO5	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)[O-])O2)O)O.[Na+]	LMHIPJMTZHDKEW-XQYLJSSYSA-M	Yes	NA	374.207	0
18730	3326-32-7			C21H11NO5S	C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O	MHMNJMPURVTYEJ-UHFFFAOYSA-N	No	4.8	389.036	0
135398632	guanosine 5'-triphosphate			C10H12N5O14P3-4	C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(NC2=O)N	XKMLYUALXHKNFT-UUOKFMHZSA-J	No	-6.1	518.959	-4
2997	Nordiazepam	"C07486;D08283"	HMDB0060538	C15H11ClN2O	C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3	AKPLHCDWDRPJGD-UHFFFAOYSA-N	No	2.9	270.056	0
4843	piracetam	D01914		C6H10N2O2	C1CC(=O)N(C1)CC(=O)N	GMZVRMREEHBGGF-UHFFFAOYSA-N	No	-1.3	142.074	0
18440877	1,2,3,4-OXATRIAZOL-5-AMINE			CH2N4O	C1(=NN=NO1)N	QPTISOPQFLIZCY-UHFFFAOYSA-N	No	-0.6	86.023	0
24823	OZONE			O3	[O-][O+]=O	CBENFWSGALASAD-UHFFFAOYSA-N	No	-1.7	47.985	0
33887	ALMITRINE	D07126	HMDB0015499	C26H29F2N7	C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C	OBDOVFRMEYHSQB-UHFFFAOYSA-N	No	5.6	477.245	0
6918543	Almitrine mesylate	D02822		C28H37F2N7O6S2	CS(=O)(=O)O.CS(=O)(=O)O.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C	MRDBGMJEPGXQHJ-UHFFFAOYSA-N	Yes	NA	669.221	0
3197	Levomycin			C51H64N12O12S2	CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C	AUJXLBOHYWTPFV-UHFFFAOYSA-N	No	2.7	1100.421	0
14463	Erythro-beta-hydroxy-L-aspartic acid	C03961		C4H7NO5	C(C(C(=O)O)O)(C(=O)O)N	YYLQUHNPNCGKJQ-NHYDCYSISA-N	No	-4.4	149.032	0
159832	Monooxygen			O	[O]	QVGXLLKOCUKJST-UHFFFAOYSA-N	No	-0.5	15.995	0
10531	dihydroergotamine	"C07798;D07837"	HMDB0014465	C33H37N5O5	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	LUZRJRNZXALNLM-JGRZULCMSA-N	No	2.4	583.279	0
4476	niceritrol	D01754		C29H24N4O8	C1=CC(=CN=C1)C(=O)OCC(COC(=O)C2=CN=CC=C2)(COC(=O)C3=CN=CC=C3)COC(=O)C4=CN=CC=C4	KUEUWHJGRZKESU-UHFFFAOYSA-N	No	2.3	556.159	0
129022	Benzoylcarnitine			C14H19NO4	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)C1=CC=CC=C1	AWUHAZDZHNWQAG-GFCCVEGCSA-N	No	2	265.131	0
3125	658-48-0			C10H13NO3	CC(CC1=CC=C(C=C1)O)(C(=O)O)N	NHTGHBARYWONDQ-UHFFFAOYSA-N	No	-1.6	195.09	0
4652	Fenclonine	D04143		C9H10ClNO2	C1=CC(=CC=C1CC(C(=O)O)N)Cl	NIGWMJHCCYYCSF-UHFFFAOYSA-N	No	-0.5	199.04	0
22475	Succinylcholine chloride	D00766		C14H30Cl2N2O4	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]	YOEWQQVKRJEPAE-UHFFFAOYSA-L	Yes	NA	360.158	0
30318	OSMIUM TETROXIDE			O4Os	O=[Os](=O)(=O)=O	VUVGYHUDAICLFK-UHFFFAOYSA-N	No	NA	255.941	0
11741525	AT-56			C25H27N5	C1CN(CCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CCCCC5=NNN=N5	LQNGMDUIRLSESZ-UHFFFAOYSA-N	No	4.9	397.227	0
97054	7360-09-0			C13H15N3O3	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCC(=O)O)N	UYKREHOKELZSPB-JTQLQIEISA-N	No	-2.1	261.111	0
135473466	MLS000560153			C41H70ClN20O5+	CCC(C)C(C(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)C(C)N4C=C(N=N4)CCC[NH+]=C(N)N)NCCOCCOCCOCC#C)N5C=C(N=N5)CCC[NH+]=C(N)N.[Cl-]	JVUYYJVFWCIIGS-KKWSDGKTSA-O	Yes	NA	957.553	1
102503760	pimaricin			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-JQQQFGPQSA-N	No	-1.3	665.305	0
102601486	91869-58-8			C150H248N44O42	CCCCC(C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)CC)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	GCPGAOHDESAYMR-FCIKWAMUSA-N	No	-11.3	3338.866	0
102515299	24-Epibrassinolide			C28H48O6	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O	IXVMHGVQKLDRKH-FUFWTINHSA-N	No	4.8	480.345	0
102580315	Microcystin LL			C49H73N7O12	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC(C)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C	GLDUYXHQWLQPRR-JKUQGWAOSA-N	No	4.8	951.532	0
102594524	Ginsenoside Rg5			C42H70O12	CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C	NJUXRKMKOFXMRX-SSDVNMTOSA-N	No	5.4	766.487	0
109374108	UNII-KJ3C78Y22Z			C10H13FeN2O8	[H+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Fe+3]	UOMQUZPKALKDCA-UHFFFAOYSA-K	Yes	NA	345.002	0
112500467	Trh-gly-lys			C24H36N8O7	C1CC(NC1)C(=O)C(C(CCN)C(=O)C2CCC(=O)N2)(C(=O)C(CC3=CN=CN3)N)C(C(=O)CN)(C(=O)O)N	QTDGQKIQGPGWNF-LNJVUBSCSA-N	No	-7.2	548.271	0
112500543	Mecapegfilgrastim			C21H36N4O8S2	COCCOC(=O)NCCNC(=O)CCN1C(=O)CC(C1=O)SCCCNC(CCSC)C(=O)O	IBRKXXFMGCIDKJ-VYRBHSGPSA-N	No	-3	536.197	0
112500503	CC 3052			C20H21NO5	COC1=C(C=C(C=C1)C(CN2CC3=CC=CC=C3C2=O)C(=O)OC)OC	XUDYTJVYZTVYGI-INIZCTEOSA-N	No	2.4	355.142	0
112758416	Dexamethasone 21-methanesulfonate			C23H31FO7S	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COS(=O)(=O)C)O)C)O)F)C	ATNWRUJPJUBMHC-IOHZMVDLSA-N	No	1.3	470.177	0
117072398	Norethindrone acetate			C22H28O3	CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C	IMONTRJLAWHYGT-UQUWWCNTSA-N	No	3.5	340.204	0
117072354	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-FTYSVKEASA-N	No	3.9	466.176	0
117072410	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-YOXFOFMTSA-N	No	2.5	430.236	0
117072361	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-SBEKHKFRSA-N	No	4.4	332.235	0
117072373	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-GUGGQPIDSA-N	Yes	NA	602.2	0
117072363	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-HOHITGDUSA-N	No	4.2	811.473	0
117072403	Fluocinolone acetonide 21-acetate			C26H32F2O7	CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C	WJOHZNCJWYWUJD-SWDRCYJLSA-N	No	3.2	494.212	0
117072385	Prednisolone 21-acetate			C23H30O6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O	LRJOMUJRLNCICJ-XNLJRDJSSA-N	No	2.4	402.204	0
117072349	Methylandrostenediol			C20H32O2	CC12CCC(CC1=CCC3C2CCC4(C3CCC4(C)O)C)O	WRWBCPJQPDHXTJ-ZARJFJOZSA-N	No	3.7	304.24	0
117072357	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-IXVAYAHFSA-N	No	-1.3	665.305	0
117072647	GM4-Ganglioside			C36H68N2O13	CCCCCCCCCCCCCCCCCC(=O)NCCOC1C(C(C(C(O1)CO)O)OC2CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)O	HHWCOPBSANJMBY-IBIJVICQSA-N	No	3.8	736.472	0
117072584	16655-75-7			C13H21NO10	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)OC(=O)C	LVBIMVQYUKOENY-MXSSQUGRSA-N	No	-2.9	351.117	0
117072390	Westcort			C26H38O6	CCCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	FZCHYNWYXKICIO-KXYYRMERSA-N	No	3.8	446.267	0
117858655	SCHEMBL16446611			C16H10N2O	C1=CC=C2C(=C1)C=C(O2)C3=NC4=CC=CC=C4C=N3	MQEBCEXQGRFSJW-UHFFFAOYSA-N	No	3.6	246.079	0
117859399	SCHEMBL16447615			C19H17ClN4O2	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OC(=N4)C	RAYHJSWEXYHVRH-UHFFFAOYSA-N	No	4.6	368.104	0
117859398	SCHEMBL16447614			C19H17ClN4O2	CCC1=C(N2C=CC(=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OC(=N4)C	DNJNJBZISONIGL-UHFFFAOYSA-N	No	4.6	368.104	0
117859215	SCHEMBL16447405			C23H24ClN5O3	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OC(=N4)CN5CCOCC5	VTZJSMJIVQMZHY-UHFFFAOYSA-N	No	3.7	453.157	0
117974789	NA			C25H48NO3+	CCCCCCCCCCCCCCC=CC=CC(C(C[N+](C)(C)C)O)C(=O)O	IRESQZQMKDRFRS-UHFFFAOYSA-O	No	7.8	410.363	1
117974570	NA			C17H28NO4+	CCCC=CC=CC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C	AEIBVNCGRVRHQU-UHFFFAOYSA-O	No	2.8	310.202	1
117859322	SCHEMBL16447526			C23H24ClN5O3	CCC1=C(N2C=CC(=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OC(=N4)CN5CCOCC5	ZVDIMSVTXZXRGE-UHFFFAOYSA-N	No	3.7	453.157	0
117590639	Fidaxomicin			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-DBGJUELJSA-N	No	6.4	1056.425	0
117590636	Eribulin mesylate			C41H63NO14S	CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O.CS(=O)(=O)O	QAMYWGZHLCQOOJ-ONAKUIRGSA-N	Yes	NA	825.397	0
117590581	DAPTOMYCIN			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-QBZQMSFSSA-N	No	-5.1	1619.71	0
117829480	Mitrinermine			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-PRMJBSFUSA-N	No	2.3	384.205	0
117590595	Vinflunine			C45H54F2N4O8	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C	NMDYYWFGPIMTKO-KCFALNMWSA-N	No	4.4	816.391	0
117947087	PT2399			C17H10F5NO4S	C1C2=C(C=CC(=C2C(C1(F)F)O)S(=O)(=O)C(F)F)OC3=CC(=CC(=C3)C#N)F	MXUSGDMIHGLCNC-UHFFFAOYSA-N	No	3.3	419.025	0
117604931	Fezolinetant			C16H15FN6OS	CC1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C	PPSNFPASKFYPMN-SECBINFHSA-N	No	1.6	358.101	0
117590600	Etiproston			C24H32O7	C1COC(O1)(COC2=CC=CC=C2)C=CC3C(CC(C3CC=CCCCC(=O)O)O)O	BPALXSWPHQNCAA-PUDSHQNJSA-N	No	2.1	432.215	0
117875026	AZD-1208			C21H21N3O2S	C1CC(CN(C1)C2=C(C=CC=C2C=C3C(=O)NC(=O)S3)C4=CC=CC=C4)N	MCUJKPPARUPFJM-LDADJPATSA-N	No	3.6	379.135	0
118072782	SCHEMBL16713406			C39H37F3N2O8	CCOC(=O)C(C1=CC=CC=C1)(C(C2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)C(=O)N(C)C)OC(=O)C)C(=O)OCC	SHEMFPSQQCVFBI-UHFFFAOYSA-N	No	7.2	718.25	0
118115473	PF-06651600			C15H19N5O	CC1CCC(CN1C(=O)C=C)NC2=NC=NC3=C2C=CN3	CBRJPFGIXUFMTM-WDEREUQCSA-N	No	2.1	285.159	0
118165440	GTPL9780			C19H29ClN6	CC(C)CN(CCC1=CC=C(C=C1)Cl)C2CCN(CC2)C3=NNC(=N3)N	BADSWYIEDNZIEB-UHFFFAOYSA-N	No	4.6	376.214	0
118422671	Nebilet			C22H25F2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O	KOHIRBRYDXPAMZ-ARNIEWOOSA-N	No	3	405.175	0
118218024	Vinflunine			C45H54F2N4O8	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C	NMDYYWFGPIMTKO-GKTGNXALSA-N	No	4.4	816.391	0
118328213	Echinocystic acid			C30H48O4	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C	YKOPWPOFWMYZJZ-VFLGEGBCSA-N	No	6.9	472.355	0
118142730	UNII-BFE1VOB95D			C23H32BrN3O9S3	CN1CCN(CC1)CC2=CN(C3=C2C=C(C=C3)OC)S(=O)(=O)C4=CC=CC=C4Br.CS(=O)(=O)O.CS(=O)(=O)O	LOZVXBFXRPRECW-UHFFFAOYSA-N	Yes	NA	669.048	0
118701720	Nascobal (TN)			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-UVKKECPRSA-L	Yes	NA	1354.567	0
118701016	vitamin B12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-DHLJCVJLSA-L	Yes	NA	1354.567	0
118705500	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-VTPNKFOWSA-N	No	0	923.488	0
118984441	Parathar			C183H297N55O54S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N.CC(=O)O.O	QCVZCKSPTMFSSY-ILQTYVRSSA-N	Yes	NA	4194.166	0
118855445	NEOMYCIN SULFATE			C23H48N6O17S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	OIXVKQDWLFHVGR-FOOVWXMNSA-N	Yes	NA	712.28	0
118701645	Fosenopril			C30H46NO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3	BIDNLKIUORFRQP-AOZROCAZSA-N	No	6.2	563.301	0
118701651	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-YGYKFGTFSA-N	No	3.4	804.466	0
118705497	Quinidine sulfate			C40H50N4O8S	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.OS(=O)(=O)O	RONWGALEIBILOG-XISHNXTCSA-N	Yes	NA	746.335	0
118701081	CHAPS solution			C32H58N2O7S	CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	UMCMPZBLKLEWAF-CLDZHPITSA-N	No	2.9	614.396	0
118701622	Hydromorphine			C17H21NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O	IJVCSMSMFSCRME-MSNWIDGLSA-N	No	1.8	287.152	0
118701402	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-HHPKXNTQSA-N	No	-1	480.163	0
118705487	AUROTHIOGLUCOSE			C6H11AuO5S	C(C1C(C(C(C(O1)[S-])O)O)O)O.[Au+]	XHVAWZZCDCWGBK-POOZXYSCSA-M	Yes	NA	391.999	0
118701294	atractyloside			C30H44K2O16S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]	IUCNQFHEWLYECJ-BDQDKTDDSA-L	Yes	NA	802.134	0
118701117	Delalutin			C27H40O4	CCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)C	DOMWKUIIPQCAJU-RCWLABJLSA-N	No	5.7	428.293	0
118987284	H199/18 sodium			C17H19N3NaO3S+	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC.[Na+]	KNVABRFVZVESIL-JIDHJSLPSA-N	Yes	NA	368.104	1
118989704	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-XPYSQSRWSA-N	No	-0.2	925.503	0
118705494	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-XRIHIKTRSA-N	Yes	NA	713.264	0
118984458	Oblimersen sodium			C172H221N62O91P17S17	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)O	MIMNFCVQODTQDP-NDLVEFNKSA-N	No	-8.3	5681.54	0
118701518	mezerein			C38H38O10	CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8	DLEDLHFNQDHEOJ-SMSXWTNLSA-N	No	3.8	654.246	0
118701161	Crustecdysone			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-WRDNMVOESA-N	No	0.5	480.309	0
118701621	granisetron			C18H24N4O	CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	MFWNKCLOYSRHCJ-ROKHWSDSSA-N	No	2.8	312.195	0
118701498	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-VSZGJUGTSA-N	No	4.4	332.235	0
118701616	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-VJMAWFLESA-N	No	2.5	791.482	0
118701718	Atropine methylbromide			C18H26BrNO3	C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]	XMLNCADGRIEXPK-UMODREBCSA-M	Yes	NA	383.11	0
118701040	Talpen			C24H24ClN3O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C.Cl	PAZSYTCTHYSIAO-WCEPKPHCSA-N	Yes	NA	517.107	0
118705472	AB-MECA			C18H21N7O4	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC=C(C=C4)N)O)O	LDYMCRRFCMRFKB-DAHDECFMSA-N	No	-0.4	399.166	0
118705454	Aescin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-FFYWZRPBSA-N	No	0.7	1130.551	0
118984355	Ammonium ferric citrate			C6H11FeNO7+3	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.N.[Fe+3]	FRHBOQMZUOWXQL-UHFFFAOYSA-N	Yes	NA	264.988	3
118987126	Ginsenoside Rh1			C36H62O9	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C	RAQNTCRNSXYLAH-FQCRJTERSA-N	No	4.3	638.439	0
118984426	UNII-66STS87GEY			C19H29NO2	CC(C)NCC(COC1=CC=CC=C1C2CC3CCC2C3)O	NACJSVRGPPMZRS-BWUCMLAFSA-N	No	4.2	303.22	0
118705477	N6-Cyclopentyladenosine			C15H21N5O4	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SQMWSBKSHWARHU-IORQEMBQSA-N	No	0.9	335.159	0
118701597	Inegerrimine			C18H25NO5	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C	HKODIGSRFALUTA-AOKHOWDESA-N	No	1.1	335.173	0
118856191	Ribavirin amidine			C8H14ClN5O4	C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=N)N.Cl	PIGYMBULXKLTCJ-QPFXILGLSA-N	Yes	NA	279.073	0
118797435	D-myo-Inositol 1,3,4,5-tetrakis(phosphate) ammonium salt			C6H19NO18P4	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O.N	LDRGGXGJARVUBP-UHFFFAOYSA-N	Yes	NA	516.955	0
118701725	cobinamide			C48H72CoN11O8-	CC1=C2C(C(C([N-]2)C3(C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCC(C)O.[Co]	PXDAWRNZFADHCM-FGSUPGCXSA-M	Yes	NA	989.49	-1
118701745	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-AHMGRMSPSA-N	No	4.2	811.473	0
118984465	SIMEPREVIR			C38H47N5O7S2	CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC	JTZZSQYMACOLNN-CDZHZSKVSA-N	No	4.8	749.292	0
118705467	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-INFDZKGYSA-N	No	0.3	645.315	0
118796471	UNII-0A4EBG0F53			C48H54Cl2N4O4S2	CC(=O)OCCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.CC(=O)OCCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	XQXFGHZVFGKMPJ-KVCSYQDYSA-N	Yes	NA	884.296	0
118796997	Dapoxetine hydrochloride			C21H23ClNO-	CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3.[Cl-]	IHWDIQRWYNMKFM-BDQAORGHSA-M	Yes	NA	340.147	-1
118701743	Catalposide			C22H26O12	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O	UXSACQOOWZMGSE-LDTJZQDHSA-N	No	-1.3	482.142	0
118987264	NA			C21H32O4	CC1C2CCC3C1(C(CC4C3(C(CCC4(C)C)O)CO)O)C(=O)C2=C	XREZHXFSDCVXJL-SYUVKRIKSA-N	No	3	348.23	0
118701604	Mucronatine			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-LQXUDCAHSA-N	No	0.6	351.168	0
118701205	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-SPQGDMKPSA-N	No	-0.1	631.299	0
118701055	alpha-Hederin			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-HYJPIGBRSA-N	No	3.6	750.455	0
118705431	coenzyme B12			C72H100CoN18O17P-	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+2]	ZZXUAMCWBFFCJX-SLAFOUTOSA-L	Yes	NA	1578.658	-1
118796404	Solatunine			C45H73NO15	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C	ZGVSETXHNHBTRK-VOUYUVDDSA-N	No	1.8	867.498	0
118533972	Northioridazine Hydrochloride			C20H25ClN2S2	CSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCC4CCCCN4.Cl	MUTBGMHATDDKOY-UHFFFAOYSA-N	Yes	NA	392.115	0
118984409	UNII-5190Y348H9			C59H84N2O18	CC1C=CC=CC=CC=CC=CC=CC=CC(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O	OPGSFDUODIJJGF-XHQWTUNZSA-N	No	1.8	1108.572	0
118701268	beta-Hederin			C41H66O11	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	IBAJNOZMACNWJD-RYXDTKKFSA-N	No	4.9	734.461	0
118701159	C01292			C24H38O5	CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)O)C	MIHNUBCEFJLAGN-KCCUNIKISA-N	No	3.3	406.272	0
118705169	Kaempferitrin			C27H30O14	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O	PUPKKEQDLNREIM-DGHCMIAQSA-N	No	-0.1	578.164	0
118701601	Retrorsin			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-APNODFILSA-N	No	0.6	351.168	0
118693659	AZD-5153			C25H33N7O3	CC1C(=O)N(CCN1CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5OC)C=C4)C	RSMYFSPOTCDHHJ-GOSISDBHSA-N	No	2.4	479.264	0
118701525	Toxiferine I			C40H46N4O2+2	C[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)C)C1=CC=CC=C16	IIYHWTVUYIYKKG-TWTUPYLJSA-N	No	1.8	614.362	2
118701085	cafestol			C20H28O3	CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3	DNJVYWXIDISQRD-JUKDXYPLSA-N	No	3.3	316.204	0
118701092	Zhebeinine			C27H45NO3	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O	IUKLSMSEHKDIIP-ZCASAQCQSA-N	No	4.1	431.34	0
118856359	Curium dioxide			CmO2-4	[O-2].[O-2].[Cm]	UDHBQYWEUNJRDN-UHFFFAOYSA-N	Yes	NA	279.06	-4
118984442	Anaritide acetate			C114H179N39O37S3	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C.CC(=O)O	ZXFWJPKXEMFBOG-LWVMDMHWSA-N	Yes	NA	2783.252	0
118701706	Oritavancin			C86H97Cl3N10O26	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)OC1CC(C(C(O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N)O	VHFGEBVPHAGQPI-PJHCUJRKSA-N	No	1.5	1790.564	0
118701577	Xanthatin			C15H18O3	CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2	RBRPTFMVULVGIC-NQUNMRFKSA-N	No	2.1	246.126	0
118701650	Correolide			C40H52O16	CC(C12COC(=O)C=CC1C3(CCC4C(C3C(C2OC(=O)C)OC(=O)C)(C(C(C5(C4(CC(=C)C6C5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)OC(=O)C	VKDXHXWBOARFPD-MVNHNGSPSA-N	No	2.4	788.326	0
118705308	ISOMALTOSE			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-DENYQRLLSA-N	No	-4.7	342.116	0
118984444	EM-523			C38H67NO12	CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)CC)O)C)C)C)O)(C)O	UTTLXGDLSXWDJI-WQXNYZOXSA-N	No	3.7	729.466	0
118705496	2-Phenylaminoadenosine			C16H18N6O4	C1=CC=C(C=C1)NC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	SCNILGOVBBRMBK-IORQEMBQSA-N	No	0.8	358.139	0
118989711	CABAZITAXEL			C45H57NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-VSFCQUFVSA-N	No	2.7	835.378	0
118701657	Senegin II			C70H104O32	CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C=C9)OC)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O	MNXFXXWQAAMVMW-OAKGEGTJSA-N	No	-0.7	1456.651	0
118984386	Cetiedil hydrochloride			C20H32ClNO2S	C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3.Cl	ASHVUIMZSYNBHE-UHFFFAOYSA-N	Yes	NA	385.184	0
118855709	XJ735			C25H33F3N8O9	CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC2=CC=CC(=C2)C(=O)N1)CC(=O)O)CCCN=C(N)N.C(=O)(C(F)(F)F)O	BHIHZAYVQFFMKM-VMESOOAKSA-N	Yes	NA	646.232	0
118704580	BB 1101			C21H31N3O4	CCC(C)C(C(CC=C)C(=O)NO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC	JWLGQCCDUJFFDB-ASDXVTRWSA-N	No	2.6	389.231	0
118855618	Carboxyatractyloside			C31H44K2O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]	FPJGZZYAZUKPAD-HLOSWHPPSA-L	Yes	NA	846.124	0
118855455	dihydrokaempferol			C15H12O6	C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O	PADQINQHPQKXNL-GICMACPYSA-N	No	1.8	288.063	0
118856667	Endothal-ammonium			C8H16N2O5	C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[NH4+].[NH4+]	NJPDFPLPWOPSKC-UHFFFAOYSA-N	Yes	NA	220.106	0
118988468	UNII-O7VNZ4NY56			C11H21N3NaO6P	CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCP(=O)(C)[O-])N.[Na+]	RTWIRLHWLMNVCC-WQYNNSOESA-M	Yes	NA	345.107	0
118701178	Bullatacin			C37H66O7	CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O	MBABCNBNDNGODA-GFHFLBMRSA-N	No	9.7	622.481	0
118856738	Lucimycin			C36H53NO13	CCCCC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	MUAOHYJGHYFDSA-DHBHYGFJSA-N	No	0.1	707.352	0
118984460	Mipomersen sodium [USAN]			C230H305N67Na19O122P19S19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)([O-])OC3CC(OC3COP(=S)([O-])OC4CC(OC4COP(=S)([O-])OC5CC(OC5COP(=S)([O-])OC6CC(OC6COP(=S)([O-])OC7CC(OC7COP(=S)([O-])OC8CC(OC8COP(=S)([O-])OC9CC(OC9COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=S)([O-])OC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)COP(=S)([O-])OC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=S)([O-])OC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=S)([O-])OC1C(OC(C1OCCOC)N1C=NC2=C1N=C(NC2=O)N)CO)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)OP(=S)([O-])OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)OP(=S)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)([O-])OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)OP(=S)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	XLTMUFRACYRYJG-WYJCYURMSA-A	Yes	NA	7591.755	0
118701058	Brusatol			C26H32O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	ZZZYHIMVKOHVIH-SQRZFGFISA-N	No	0.9	520.194	0
118705453	Catalposide			C22H26O12	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O	UXSACQOOWZMGSE-OCHMABMRSA-N	No	-1.3	482.142	0
118796861	11-KT-Pgf2a			C16H24O5	CC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O	JWBZMWSQFATLHH-SEAJNAEMSA-N	No	0.6	296.162	0
118701617	Lagosin			C35H58O12	CCCCCC(C1C(CC(CC(CC(CC(CC(C(C(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O)O	AGJUUQSLGVCRQA-MDFJBOGSSA-N	No	2.2	670.393	0
118855960	Copper diethylamine oxyquinoline sulfonate			C34H56CuN6O14S4	CCNCC.CCNCC.CCNCC.CCNCC.C1=CC2=C(C(=C(C=C2S(=O)(=O)O)S(=O)(=O)[O-])O)N=C1.C1=CC2=C(C(=C(C=C2S(=O)(=O)O)S(=O)(=O)[O-])O)N=C1.[Cu+2]	NHRTVBMNRNCBLQ-UHFFFAOYSA-L	Yes	NA	963.203	0
118701044	Chebulinic acid			C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-NJMLMDEQSA-N	No	0.7	956.113	0
118701141	DEXAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-KSULJBRYSA-N	No	2.8	434.21	0
118701087	Solasonine			C45H73NO16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	QCTMYNGDIBTNSK-QEXRXOOOSA-N	No	1.1	883.493	0
118701496	Geraniin			C41H28O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	JQQBXPCJFAKSPG-XLBQIKITSA-N	No	-0.6	952.082	0
118701203	JESACONITINE			C35H49NO12	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	MGTJNQWIXFSPLC-SUVSHELQSA-N	No	0.2	675.325	0
118987289	GGTI-2133			C29H29F3N4O5	CC(C)CC(C(=O)O)NC(=O)C1=C(C=C(C=C1)[NH2+]CC2=CN=CN2)C3=CC=CC4=CC=CC=C43.C(=O)(C(F)(F)F)[O-]	FXXUNOYBYJFSRB-UQIIZPHYSA-N	Yes	NA	570.209	0
118987124	Chikusetsusaponin V			C48H76O19	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C	NFZYDZXHKFHPGA-JFKAIZNVSA-N	No	2.7	956.498	0
118701185	Haemanthamin			C17H19NO4	COC1CC2C3(C=C1)C(CN2CC4=CC5=C(C=C34)OCO5)O	YGPRSGKVLATIHT-BLPNAWAWSA-N	No	1.3	301.131	0
118984402	Tachmalcor			C27H42N3O3+	CCC1C2CC3C4C5(CC(C2C5O)[N+]3(C1O)CC(CN(CC)CC)O)C6=CC=CC=C6N4C	IXLGLCQSNUMEGQ-CDRHRIJLSA-N	No	2	456.323	1
118856242	Angolamycin			C46H77NO17	CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)O)(C)O)N(C)C)CC=O)C)C)COC5C(C(C(C(O5)C)O)OC)OC	KZXDKUWSAVUSKI-DBQISKOTSA-N	No	1.2	915.519	0
118984396	bornaprine hydrochloride			C21H32ClNO2	CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C3=CC=CC=C3.Cl	ODVPRPWQGNOPAY-PWITVKHSSA-N	Yes	NA	365.212	0
118984401	Tachmalcor			C31H47N3O9	CCC1C2CC3C4C5(CC(C2C5O)[N+]3(C1O)CC(CN(CC)CC)O)C6=CC=CC=C6N4C.C(C(C(=O)[O-])O)(C(=O)O)O	NXAWWUAMFJNVMF-FELNFDIXSA-M	Yes	NA	605.331	0
118693658	1869912-40-2			C36H41N7O6	CC1C(=O)N(CCN1CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5OC)C=C4)C.C1=CC2=C(C=CC(=C2)O)C=C1C(=O)O	UNZQBHXKCHECEC-GMUIIQOCSA-N	Yes	NA	667.312	0
118701606	Himbacine			C22H35NO2	CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C	FMPNFDSPHNUFOS-CWFLHZQYSA-N	No	5	345.267	0
118987268	3-Ketoaphidicolin			C20H32O4	CC12CCC(=O)C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO	PCKFULMONJBMIR-CXICKFFISA-N	No	2.2	336.23	0
118753643	BUTIROSIN SULFATE	D03192		C21H49N5O22S2	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N.O.O.OS(=O)(=O)O.OS(=O)(=O)O	IUQWHBUMCWSQIM-KCHIYZKNSA-N	Yes	NA	787.231	0
118796472	UNII-3XA63UXU26			C10H14N5O13P3Zn	[H+].[H+].C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Zn+2]	JFVZLJBLUIVPNB-MCDZGGTQSA-L	Yes	NA	568.909	0
118984416	UNII-VN039425CH			C245H368N64O74S6	CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC1CSSCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)CO)C)NC1=O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)N)CO)CC4=CNC=N4)CC(C)C)C(C)C)CCC(=O)O)C)CC(C)C)CC5=CC=C(C=C5)O)CC(C)C)C(C)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=CC=C7)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)NC(C(C)O)C(=O)N9CCCC9C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(=O)NC(CC(=O)N)C(=O)O)CC1=CC=C(C=C1)O)CC(=O)N)CCC(=O)O)CC(C)C)CCC(=O)N)CC1=CC=C(C=C1)O)CC(C)C)CO)NC(=O)CN	ZEQIAIALXCMLED-OJIKQXHISA-N	No	-14.1	5584.539	0
118705363	Maltoheptaose			C42H72O36	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)O)CO)CO)CO)CO)CO)CO)O)O)O)O	BNABBHGYYMZMOA-PODAHUBWSA-N	No	-15.5	1152.38	0
118701514	Gniditrin			C37H42O10	CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C	NEIGQRKMHFDLTK-SGAAPIRTSA-N	No	4.2	646.278	0
118705383	Macranthoidin A			C59H96O27	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O	VUEGHZSQVJADCO-LKMNSLIASA-N	No	-1.9	1236.614	0
119077305	Cobalt naphthenate			C22H16CoO4	C1=CC=C2C=C(C=CC2=C1)C(=O)O.C1=CC=C2C=C(C=CC2=C1)C(=O)O.[Co]	NIAIXVGRPAROHO-UHFFFAOYSA-N	Yes	NA	403.038	0
119026061	UNII-6GT28R35SG			C32H43NO12	CC1=CC(=C(C=C1O)C(C)C)OCCN(C)CC2=C(C(=C(C(=C2C)O)C)C)OC.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	SZSMNSNVWDKMMN-LVEZLNDCSA-N	Yes	NA	633.279	0
119057604	MCV-4522			C23H31ClN2O	CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3.Cl	GQIWDGKLQJBQJU-GVWAYPJCSA-N	Yes	NA	386.212	0
119058044	MMB-FUBINACA			C21H22FN3O3	CC(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F	FRFFLYJQPCIIQB-UHFFFAOYSA-N	No	4.2	383.165	0
119025667	macranthoidin-b			C65H106O32	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O	BGTCFSJRFQXBHW-VHAJALIESA-N	No	-3.5	1398.667	0
119026039	UNII-C8YL6NCP1Y			C8H14ClNO	C[N+](C)(C)CC1=CC=CO1.[Cl-]	ZZYOCRDJISDSSY-UHFFFAOYSA-M	Yes	NA	175.076	0
119025895	UNII-6F24F6602K			Ca3O18P6	[O-]P1(=O)OP(=O)(OP(=O)(O1)[O-])[O-].[O-]P1(=O)OP(=O)(OP(=O)(O1)[O-])[O-].[Ca+2].[Ca+2].[Ca+2]	QPLUUBGVWZCEER-UHFFFAOYSA-H	Yes	NA	593.639	0
121454167	NA			C17H34NO5+	CCCCCCCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O	VCRSQDIROUELAR-UHFFFAOYSA-O	No	2.5	332.244	1
121334520	PQR-620			C21H25F2N7O2	C1CC2COCC1N2C3=NC(=NC(=N3)C4=CN=C(C=C4C(F)F)N)N5C6CCC5COC6	UGDKPWVVBKHRDK-UHFFFAOYSA-N	No	2.2	445.204	0
121442359	SCHEMBL17876751			C18H16ClN5O	CCC1=C(N2C=CC(=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)N=CN4	MMYBATTUOJHTMH-UHFFFAOYSA-N	No	3.9	353.104	0
121442356	SCHEMBL17876748			C19H17ClN4O	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)C=CN4	VUYVWEZLNLMVQZ-UHFFFAOYSA-N	No	4.5	352.109	0
121235530	SERMORELIN			C149H246N44O42S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	WGWPRVFKDLAUQJ-TWFXBKMCSA-N	No	-12.1	3356.822	0
121492834	UNII-35HDD3NRIE			C60H56O8	C1C(C(OC2=CC=CC=C21)C3=CC=CC=C3)O.C1C(C(OC2=CC=CC=C21)C3=CC=CC=C3)O.C1C(C(OC2=CC=CC=C21)C3=CC=CC=C3)O.C1C(C(OC2=CC=CC=C21)C3=CC=CC=C3)O	CGRJSHYFUXBLHA-ZYQADDOKSA-N	Yes	NA	904.398	0
121488157	UNII-XM33Q67UVH			C33H41GdN3Na3O15P+	C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.[OH3+].[Na+].[Na+].[Na+].[Gd+3]	PIZALBORPSCYJU-QSQMUHTISA-I	Yes	NA	977.121	1
121492008	UNII-5DOQ38R4UW			C80H128O12	CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O.CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O.CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O.CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)O	ORMCBWSWUWEXLE-DOOHXKHKSA-N	Yes	NA	1280.941	0
121488038	Fast Blue BB Salt hemi(zinc chloride) salt			C17H18Cl8N3O3Zn2-3	CCOC1=CC(=C(C=C1[N+]#N)OCC)NC(=O)C2=CC=CC=C2.Cl[Zn-2](Cl)(Cl)Cl.Cl[Zn-2](Cl)(Cl)Cl	YRYWFUGTTWHMEU-UHFFFAOYSA-G	Yes	NA	725.735	-3
121493629	UNII-WHI058YG4Q			C64H83N17O12	CCNC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8	PYXUQVSYYFRRBD-OIAWHVPDSA-N	No	1.1	1281.641	0
121241172	alpha-Hederin			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-QCYFMDIOSA-N	No	3.6	750.455	0
121232734	Leptomycin B			C33H48O6	CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C	YACHGFWEQXFSBS-BVPMNVLFSA-N	No	7.9	540.345	0
121494077	Benzylpenicilloic acid			C16H20N2O5S	CC1(C(NC(S1)C(C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C	HCYWNSXLUZRKJX-VYAYZGMFSA-N	No	-1.1	352.109	0
121225697	HA-966 hydrochloride			C4H9ClN2O2	C1CN(C(=O)C1N)O.Cl	FJDKGLOPZRARCR-UHFFFAOYSA-N	Yes	NA	152.035	0
121491267	UNII-78P68L3B0H			C20H24F2N2O2	CC(C(=O)C1=CC(=CC=C1)F)NC.CC(C(=O)C1=CC(=CC=C1)F)NC	GESDKBWKXVNBKY-HFEGYEGKSA-N	Yes	NA	362.181	0
121492536	UNII-85J6JHT779			C19H21N3O8	CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC(=O)C	BUZDGGFWWPZBIN-DHZLCAPXSA-N	No	-0.3	419.133	0
121591942	Quetiapine fumarate			C24H33N3O4S	COCCO.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42	ACSFGVBRHAQFJN-UHFFFAOYSA-N	Yes	NA	459.219	0
121591950	Rosiglitazone maleate			C19H23N3O4S	CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.CO	SNLXLHIJRNUEDL-UHFFFAOYSA-N	Yes	NA	389.141	0
121596244	Oxyterracin			C22H24N2O9	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)[O-])C(=O)N)[NH+](C)C)O)O	OWFJMIVZYSDULZ-PXOLEDIWSA-N	No	-1.5	460.148	0
121596013	Bis-glycinate-oxovanadium			C4H10N2O5V	C(C(=O)O)N.C(C(=O)O)N.O=[V]	PFLRSLOIFOUBSO-UHFFFAOYSA-N	Yes	NA	217.003	0
122361370	NA			C42H92N10O34S5	CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O	AGFWIZQEWFGATK-GADXWWCXSA-N	Yes	NA	1440.438	0
122361421	NA			C45H72O12	CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	QPRQJOHKNJIMGN-ZGYOXSLRSA-N	No	6.1	804.502	0
122361505	NA			C181H291N55O51S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N	OGBMKVWORPGQRR-GIZWBRERSA-N	No	-18.7	4116.134	0
122173152	bufalin			C24H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	QEEBRPGZBVVINN-YDHVBTKVSA-N	No	3.2	386.246	0
122172945	cyclosporine			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-AVZWOAAISA-N	No	7.5	1201.841	0
122130667	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-WULISZLQSA-N	Yes	NA	861.378	0
122172958	ALENDRONATE SODIUM			C4H12NO7P2-	C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN	OGSPWJRAVKPPFI-UHFFFAOYSA-M	No	-6.6	248.009	-1
122130399	Ponicidin			C20H26O6	CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C	WHRDRHNMTIXZNY-VOZRCKNJSA-N	No	0.6	362.173	0
122173113	valinomycin			C54H90N6O18	CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C	FCFNRCROJUBPLU-VVETVRAPSA-N	No	9.1	1110.631	0
122403016	9087-70-1			C284H432N84O79S7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(=O)O)CCC(=O)O)C)CO)CCCCN)CC7=CC=CC=C7)CC(=O)N)CC(=O)N)CCCNC(=N)N)CCCCN)C)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)N)C(C)O)CC8=CC=CC=C8)C(C)C)CC9=CC=C(C=C9)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)C)CCCCN)C(C)O)CC1=CC=C(C=C1)O)CCC(=O)O)CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)C(C)O)CCCNC(=N)N)CCSC)CC(C)C)C)CCCCN)C)CC(=O)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CCCNC(=N)N)C(C)CC	ZPNFWUPYTFPOJU-RNKSLCILSA-N	No	-25.4	6510.051	0
122173189	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-MHXKEKGWSA-N	No	1.3	784.461	0
122130735	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-PDDWODRRSA-N	No	4.2	811.473	0
122172888	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-RDKIRRGNSA-N	No	4.1	874.508	0
122173078	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-VPEOLBTESA-N	No	2.7	507.262	0
122173799	Lanreotide			C54H69N11O10S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N	PUDHBTGHUJUUFI-PURAGXGVSA-N	No	2.5	1095.467	0
122130743	AZLOCILLIN SODIUM			C20H22N5NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)[O-])C.[Na+]	UVOCNBWUHNCKJM-KPEONHDMSA-M	Yes	NA	483.119	0
122173055	(d(CH2)51,Tyr(Me)2,Arg8)-Vasopressin			C52H74N14O12S2	COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5	QVQOGNOOAMQKCE-LOVRMFBOSA-N	No	-2.1	1150.505	0
122130768	fluticasone			C22H27F3O4S	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)O)C)O)F)C)F	MGNNYOODZCAHBA-UNLHKVHGSA-N	No	3.2	444.158	0
122173093	Guggulsterone			C21H28O2	CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	WDXRGPWQVHZTQJ-PXYKUDORSA-N	No	3.9	312.209	0
122173090	U 46619			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O	LQANGKSBLPMBTJ-QQBDIJMNSA-N	No	3.9	350.246	0
122173086	herbimycin a			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-TWYXGFFKSA-N	No	1.8	574.289	0
122130479	NA			C48H82O18	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O	PWAOOJDMFUQOKB-KWVBUYMASA-N	No	1.6	946.55	0
122130387	Salvianolic acid B			C36H30O16	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O	SNKFFCBZYFGCQN-XHXZPVSMSA-N	No	4	718.153	0
122173077	Neurokinin A (porcine)			C50H80N14O14S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)N	HEAUFJZALFKPBA-IMMJTQHDSA-N	No	-4.8	1132.57	0
122130568	CARBOPROST			C21H36O5	CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	DLJKPYFALUEJCK-WXHVLAQMSA-N	No	2.9	368.256	0
122172922	SIMEPREVIR			C38H47N5O7S2	CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC	JTZZSQYMACOLNN-MEMJXIAGSA-N	No	4.8	749.292	0
122130352	calcipotriene			C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-NJJHOZJKSA-N	No	4.3	412.298	0
122130767	Astragaloside A			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-OVTNMLBFSA-N	No	1.3	784.461	0
122361610	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-UFGVIMOISA-N	No	2.5	430.236	0
122130854	Biocamycin			C22H25ClN2O8	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl	PTNZGHXUZDHMIQ-ZYNBEDKRSA-N	Yes	NA	480.13	0
122176681	MEZLOCILLIN SODIUM			C21H24N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]	GTGQRSIMEUWHPA-DUVMWDGFSA-M	Yes	NA	561.096	0
122172957	Bleomycin sulfate			C55H84N17O21S3+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O	OYVAGSVQBOHSSS-ITQDJCQPSA-O	No	-7.5	1414.519	1
122172998	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-AGSCYWRJSA-N	No	3.1	836.525	0
122173049	Neuromedin B (porcine)			C52H73N15O12S	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN	YPFNACALNKVZNK-JPPHCAESSA-N	No	-1.6	1131.528	0
122129996	monensin			C36H62O11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C	GAOZTHIDHYLHMS-JUBWGTBVSA-N	No	4.2	670.429	0
122173044	ryanodine			C25H35NO9	CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	JJSYXNQGLHBRRK-FXKAWTGQSA-N	No	-0.5	493.231	0
122172929	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-TXHHGVNUSA-N	No	2	560.273	0
122173004	pirarubicin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-FQSDZSELSA-N	No	2.7	627.232	0
122130539	Eosin			C20H6Br4KO5-	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br)C(=O)[O-].[K+]	WHUJUJKPUDSHAM-UHFFFAOYSA-L	Yes	NA	684.654	-1
122130206	CEFTIZOXIME SODIUM			C13H12N5NaO5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	ADLFUPFRVXCDMO-YKEGMJKBSA-M	Yes	NA	405.018	0
122173054	HOE 140			C59H89N19O13S	C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	QURWXBZNHXJZBE-LJETZHMNSA-N	No	-6.4	1303.661	0
122172882	acarbose			C25H43NO18	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	XUFXOAAUWZOOIT-AKTIDKTPSA-N	No	-8.5	645.248	0
122174042	josamycin			C42H69NO15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	XJSFLOJWULLJQS-XWDXNDFASA-N	No	2.9	827.467	0
122172941	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-RCOYCVEHSA-N	No	3.4	804.466	0
122173108	veratridine			C36H51NO11	CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O	FVECELJHCSPHKY-SJELJLMDSA-N	No	1	673.346	0
122172961	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-VEUOYOFCSA-N	No	1.2	656.156	0
122173085	Neurokinin B (human, porcine)			C55H79N13O14S2	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N	NHXYSAFTNPANFK-YXADSUOLSA-N	No	-1.6	1209.531	0
122173183	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-IGKUOJJLSA-N	No	-1	480.163	0
122172971	110417-88-4			C42H68N6O6S	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	OFDNQWIFNXBECV-XDBYKPASSA-N	No	5.8	784.492	0
122173102	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-PXXLITNBSA-N	No	4	904.446	0
122130859	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-IBXOWFJASA-N	No	3.1	836.525	0
122200874	Pentacef			C22H31N6O12S2-	CC(C)(C(=O)[O-])ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O	NMVPEQXCMGEDNH-TZVUEUGBSA-M	Yes	NA	635.144	-1
122173175	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-OORVQGODSA-N	No	0.3	645.315	0
122173012	Ouratea proanthocyanidin A			C31H28O12	COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O	JPFCOVZKLAXXOE-WQJHFXEDSA-N	No	2.7	592.158	0
122130185	paeoniflorine			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-BHFJRJKJSA-N	No	-1	480.163	0
122130837	Cefditoren			C19H18N6O5S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	KMIPKYQIOVAHOP-BJDGIGGESA-N	No	0.7	506.05	0
122130632	Vinflunine			C45H54F2N4O8	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C	NMDYYWFGPIMTKO-AHXLTATFSA-N	No	4.4	816.391	0
122130271	Estracyt			C23H31Cl2NO3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl	FRPJXPJMRWBBIH-AONLJTIMSA-N	No	4	439.168	0
122130885	Flugestone			C21H29FO4	CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	OFSXGKOMEGSTSE-SVSVIWMBSA-N	No	1.8	364.205	0
122173056	B5425			C54H71N15O9	CCCCC(C(=O)NC1CC(=O)NCCCC=C(C(=O)NC(=O)C(NC1=O)CC2C=NC=N2)NC(=O)C(CC3CNC4=CC=CC=C34)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)NC(=O)C	ORTUTLYEGOSCRP-ZWHXCSPFSA-N	No	0.6	1073.556	0
122172993	Isepamicin			C22H43N5O12	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O	UDIIBEDMEYAVNG-MBNUXDIESA-N	No	-6.9	569.291	0
122130604	Methylnaltrexone bromide			C21H26BrNO4	C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]	IFGIYSGOEZJNBE-SNUZYLOWSA-N	Yes	NA	435.105	0
122130243	Deforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-SBUYAFRGSA-N	No	5.9	989.563	0
122173131	PHALLOIDIN			C35H48N8O11S	CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O	KPKZJLCSROULON-GUOUIOFESA-N	No	-1.7	788.316	0
122130363	Ginsenoside Rh1			C36H62O9	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C	RAQNTCRNSXYLAH-OODXWCAGSA-N	No	4.3	638.439	0
122130441	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-ZCDZXEPWSA-N	No	4.4	332.235	0
122173151	Morroniside			C17H26O11	CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC	YTZSBJLNMIQROD-NSEVSJITSA-N	No	-1.8	406.148	0
122173146	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-HQQXODGSSA-N	No	4.4	490.366	0
122130881	Inecalcitol			C26H40O3	CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	HHGRMHMXKPQNGF-IFGPYYKJSA-N	No	4.4	400.298	0
122130303	Aglepristone			C29H37NO2	CC=CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	RTCKAOKDXNYXEH-MSPLTFLNSA-N	No	4	431.282	0
122173192	Toosendanin			C30H38O11	CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O	NAHTXVIXCMUDLF-REUVPDFESA-N	No	0.7	574.241	0
122173164	Ginsenoside Rh1			C36H62O9	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C	RAQNTCRNSXYLAH-BRAGFWJNSA-N	No	4.3	638.439	0
122130905	HYDROCODONE BITARTRATE			C22H27NO9	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4.C(C(C(=O)O)O)(C(=O)O)O	OJHZNMVJJKMFGX-JAYQEATBSA-N	Yes	NA	449.169	0
122174016	O-demethyltramadol hydrochloride			C15H24ClNO2	C[NH+](C)CC1CCCCC1(C2=CC(=CC=C2)O)O.[Cl-]	IRGWVAWLHXDKIX-PBCQUBLHSA-N	Yes	NA	285.15	0
122172988	MEZLOCILLIN SODIUM			C21H25N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C.[Na]	SGVORSZSYKDVFT-WWTFEFDFSA-N	Yes	NA	562.104	0
122130461	D-Lysergic acid			C16H16N2O2	CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O	ZAGRKAFMISFKIO-IAPIXIRKSA-N	No	0	268.121	0
122172938	calyculin A			C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-IWLXXZIMSA-N	No	1.8	1008.544	0
122361425	calyculin A			C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-JKSHAFSHSA-N	No	1.8	1008.544	0
122173143	Asiaticoside			C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-NLAFXVKJSA-N	No	0.1	958.514	0
122173155	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-QVDNLYELSA-N	No	0.9	615.304	0
122130001	Cefuzoname			C16H15N7O5S4	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O	CXHKZHZLDMQGFF-GUCJRAGUSA-N	No	-0.2	513.002	0
122404566	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-SXFYLILTSA-N	No	5.4	769.44	0
122130659	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-FSSMZNSFSA-N	Yes	NA	602.2	0
122130213	HOE140			C59H89N19O13S	C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	QURWXBZNHXJZBE-UYNAOYGCSA-N	No	-6.4	1303.661	0
122130133	17-DMAG			C32H48N4O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC	KUFRQPKVAWMTJO-NYZHLJQVSA-N	No	2	616.347	0
122173250	Dipsacoside B			C53H86O22	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O	GFPLPBCJRRNZHM-BFRYJUSMSA-N	No	-0.3	1074.561	0
122130249	GLUFOSINATE AMMONIUM			C5H15N2O4P	CP(=O)(CCC(C(=O)O)N)[O-].[NH4+]	ZBMRKNMTMPPMMK-UHFFFAOYSA-N	Yes	NA	198.077	0
122173045	DPDPE			C30H39N5O7S2	CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)N)C	MCMMCRYPQBNCPH-KOVSNXQUSA-N	No	-0.6	645.229	0
122130887	Lymecycline			C29H38N4O10	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCCC(C(=O)O)N)N(C)C)O	PZTCVADFMACKLU-PAXYYAPGSA-N	No	-4.4	602.259	0
122173200	cor-nuside			C24H30O14	COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O	SMTKSCGLXONVGL-XJGOANMISA-N	No	-0.2	542.164	0
122130428	CYCLOPAMINE			C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-VHSWPJJGSA-N	No	3.5	411.314	0
122173154	Hydroxysafflor Yellow A			C27H32O16	C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O	IAVUBSCVWHLRGE-IHOOSGMISA-N	No	-3.5	612.169	0
122173191	Astilbin			C21H22O11	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	ZROGCCBNZBKLEL-RMPKKLJSSA-N	No	0.4	450.116	0
122172963	concanamycin a			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-PZLUMQNOSA-N	No	6	865.519	0
122361866	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-WPSLCFFUSA-N	No	1.3	784.461	0
122173115	Cyclosomatostatin			C44H57N7O6	CC(C1C(=O)NCCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5	YHVHQZYJGWGAKN-RPISGAEFSA-N	No	4.3	779.437	0
122173171	Eleutheroside E			C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-CJCYJTSBSA-N	No	-1.4	742.268	0
122173177	Nomilin			C28H34O9	CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	KPDOJFFZKAUIOE-GBCWXVSRSA-N	No	2.6	514.22	0
122173176	Madecassoside			C48H78O20	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	BNMGUJRJUUDLHW-JTPDUAIASA-N	No	-1.2	974.509	0
122130146	hydrocortisone butyrate			C25H36O6	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	BMCQMVFGOVHVNG-DBEHXCIPSA-N	No	3.2	432.251	0
122172916	Monomethyl auristatin E			C39H67N5O7	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC	DASWEROEPLKSEI-SBJDHNNJSA-N	No	4.1	717.504	0
122130511	oleandomycin			C35H61NO12	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	RZPAKFUAFGMUPI-AEWOLMAOSA-N	No	2.6	687.419	0
122362420	Eribulin mesylate			C41H63NO14S	CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O.CS(=O)(=O)O	QAMYWGZHLCQOOJ-XXLUYSOPSA-N	Yes	NA	825.397	0
122390077	Pyripyropene-A			C31H37NO10	CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C	PMMQOFWSZRQWEV-VBFAGRHNSA-N	No	2.5	583.242	0
122173219	DEACETYLTAXOL			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-PCHSJYMSSA-N	No	1.9	811.32	0
122130339	Sodium hyodeoxycholate			C24H39NaO4	CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C.[Na+]	DUYSCILLIVEITB-MOVUHWGTSA-M	Yes	NA	414.275	0
122173087	135306-85-3			C57H68N12O10	CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CC(=O)O)N	QQHOFZNACVKNHK-ZHDYKUEDSA-N	No	1.1	1080.518	0
122173147	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-VRHUZESHSA-N	No	-0.1	631.299	0
122173252	Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O	LATYEZNGPQKAIK-NHNUMYDTSA-N	No	0.7	584.189	0
122130147	chapso			C32H58N2O8S	CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	GUQQBLRVXOUDTN-XFIJBGDUSA-N	No	1.9	630.391	0
122130448	Alisol B			C30H48O4	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	GBJKHDVRXAVITG-LUCAGIBVSA-N	No	4.8	472.355	0
122173197	Picroside II			C23H28O13	COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O	AKNILCMFRRDTEY-JUQRKNNKSA-N	No	-1.4	512.153	0
122172942	mithramycin a			C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-ZUZMCERRSA-N	No	0.6	1084.473	0
122173163	Ginsenoside Rh2			C36H62O8	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C	CKUVNOCSBYYHIS-VGRVFOSMSA-N	No	5.6	622.444	0
122173145	Alibiflorin			C23H28O11	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O	QQUHMASGPODSIW-OWBAKYCGSA-N	No	-1	480.163	0
122130598	TRIAMCINOLONE DIACETATE			C25H31FO8	CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)OC(=O)C)O	XGMPVBXKDAHORN-MDMHVSBDSA-N	No	1.9	478.2	0
122130338	pimaricin			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-NPGUHDOGSA-N	No	-1.3	665.305	0
122173043	Irl-1038			C68H92N14O15S2	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)C(C)C)N	OETKRDJJNWJFOP-OKQCCQFTSA-N	No	2.6	1408.631	0
122130875	Nomilin			C28H34O9	CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	KPDOJFFZKAUIOE-ZTYXSGBOSA-N	No	2.6	514.22	0
122360823	JTV-803			C23H37N5O9S	CS(=O)(=O)O.C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N.O.O.O	WEYPCPVHTYGPQD-UHFFFAOYSA-N	Yes	NA	559.231	0
122409770	NA			C230H320N63O125P19S19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5C(OC(C5OCCOC)N6C=C(C(=O)NC6=O)C)COP(=S)(O)OC7C(OC(C7OCCOC)N8C=C(C(=O)NC8=O)C)COP(=S)(O)OC9C(OC(C9OCCOC)N1C=C(C(=NC1=O)N)C)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(OC1C(OC(C1OCCOC)N1C=NC2=C1N=CN=C2N)CO)S)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)O	IJUQCWMZCMFFJP-GQSLRNSLSA-N	No	-9.8	7162.04	0
122129995	DALFOPRISTIN			C34H50N4O9S	CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	SUYRLXYYZQTJHF-KDGYIZLOSA-N	No	2.2	690.33	0
122164958	15763-06-1			C11H15N5O4	CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O	GFYLSDSUCHVORB-RYVZHVEOSA-N	No	-1	281.112	0
122198140	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-VZYWDXMZSA-N	No	5.4	769.44	0
122130760	Cinobufotalin			C26H34O7	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6	KBKUJJFDSHBPPA-SSBYQKGPSA-N	No	2.1	458.23	0
122130459	Pneumocandin B0			C50H80N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O	DQXPFAADCTZLNL-QOOFFTOGSA-N	No	0.5	1064.564	0
122130078	diflucortolone valerate			C27H36F2O5	CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C	HHJIUUAMYGBVSD-YSHRWXENSA-N	No	4.2	478.253	0
122173244	8-O-Acetylharpagide			C17H26O11	CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C	CAFTUQNGDROXEZ-BOFAXFCKSA-N	No	-2.7	406.148	0
122200638	FERROUS LACTATE			C6H18FeO9	CC(C(=O)O)O.CC(C(=O)O)O.O.O.O.[Fe]	JENWRIDFJWUOGK-UHFFFAOYSA-N	Yes	NA	290.03	0
122173046	CTOP			C50H67N11O11S2	CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O	PZWWYAHWHHNCHO-QQTVDVFSSA-N	No	0.5	1061.446	0
122130383	Bleomycetin			C57H89N19O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O	QYOAUOAXCQAEMW-DWANAFDVSA-N	No	-8.8	1439.592	0
122173089	CV 1808			C16H18N6O4	C1=CC=C(C=C1)NC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	SCNILGOVBBRMBK-OXUWNYNTSA-N	No	0.8	358.139	0
122130481	Protopanaxatriol			C30H52O4	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C	SHCBCKBYTHZQGZ-CDBCDIIJSA-N	No	5.9	476.387	0
122130062	Lithospermic acid			C27H22O12	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O	UJZQBMQZMKFSRV-HFVDVYIZSA-N	No	2.8	538.111	0
122130261	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-LSBCVUNYSA-N	No	0.9	615.304	0
122130765	Sodium glycotaurocholate			C28H47N2NaO8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	PUODKHBECQMSKY-UPKZPLMQSA-M	Yes	NA	594.295	0
122173798	lanatoside C			C49H76O20	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O	JAYAGJDXJIDEKI-BNNXBDHTSA-N	No	0.2	984.493	0
122173153	Oxypaeoniflorin			C23H28O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O	FCHVXNVDFYXLIL-AJWRTKPISA-N	No	-1.4	496.158	0
122130784	picrotoxinin			C15H16O6	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C	PIMZUZSSNYHVCU-QXTDBUTBSA-N	No	0.5	292.095	0
122172972	MLN4924			C21H25N5O4S	C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4C5CC(C(C5)O)COS(=O)(=O)N	MPUQHZXIXSTTDU-LNMJFAINSA-N	No	1.7	443.163	0
122361529	Emamectin benzoate			C56H81NO15	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)[NH2+]C)OC)OC)C)C.C1=CC=C(C=C1)C(=O)[O-]	GCKZANITAMOIAR-DFRXEIRXSA-N	Yes	NA	1007.561	0
122130020	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-BPUPDQKWSA-N	No	3.9	466.176	0
122173791	detajmium			C27H42N3O3+	CCC1C2CC3C4C5(CC(C2C5O)[N+]3(C1O)CC(CN(CC)CC)O)C6=CC=CC=C6N4C	IXLGLCQSNUMEGQ-PYJPINIGSA-N	No	2	456.323	1
122173170	19666-76-3			C30H52O3	CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C	PVLHOJXLNBFHDX-JBDMTVAXSA-N	No	6.9	460.392	0
122130732	Astragaloside III			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C	FVFSMBDVZVUETN-WOSPHLAQSA-N	No	1.3	784.461	0
122173156	Alisol B 23-acetate			C32H50O5	CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	NLOAQXKIIGTTRE-DTOICTPBSA-N	No	5.4	514.366	0
122130673	DIHYDROOUABAIN			C29H46O12	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O	ZTFGOPUOTATSAL-CMKNUIPBSA-N	No	-1.2	586.299	0
122173243	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-OOJROTTOSA-N	No	1.8	322.168	0
122173186	Senegenin			C30H45ClO6	CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C	CWHJIJJSDGEHNS-KQXIVKJESA-N	No	5.1	536.29	0
122198482	Jujuboside B			C52H84O21	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O	OAVAUZCEOWCYCC-IYGWXAPNSA-N	No	0.5	1044.551	0
122130111	ALGESTONE ACETOPHENIDE			C29H36O4	CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6	AHBKIEXBQNRDNL-XXCZJNIOSA-N	No	4.6	448.261	0
122173132	penitrem A			C37H44ClNO6	CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O	JDUWHZOLEDOQSR-OGOYAGGGSA-N	No	3.8	633.286	0
122173158	Eriocitrin			C27H32O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	OMQADRGFMLGFJF-FFNIXWNYSA-N	No	-1.4	596.174	0
122173007	Z-LEHD-fmk			C32H43FN6O10	CC(C)CC(C(=O)NC(CCC(=O)OC)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC2=CC=CC=C2	YXRKBEPGVHOXSV-LIONHTAISA-N	No	1.6	690.302	0
122173112	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-HBCYXZPESA-N	No	0.6	1663.492	0
122130145	Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O	LATYEZNGPQKAIK-BRAKDZISSA-N	No	0.7	584.189	0
122130865	Actein			C37H56O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	NEWMWGLPJQHSSQ-ZMPXHBFBSA-N	No	3.3	676.382	0
122173269	Aconine			C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-JPTXIPOMSA-N	No	-2.5	499.278	0
122130059	Cyasterone			C29H44O8	CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O	NEFYSBQJYCICOG-CDXIGWCVSA-N	No	1	520.304	0
122173107	ORG 20599			C25H40ClNO3	CC12CCC3C(C1CCC2C(=O)CCl)CCC4C3(CC(C(C4)O)N5CCOCC5)C	NZFNABGZEQPYBX-WIWDAOHRSA-N	No	4.9	437.27	0
122173265	Methyl protodioscin			C52H86O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC	HSSJYSJXBOCKQM-BOJMPXGYSA-N	No	-0.7	1062.561	0
122173111	RU 58668			C34H43F5O5S	CC12CC(C3C(C1CCC2O)CCC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OCCCCCS(=O)(=O)CCCC(C(F)(F)F)(F)F	SDCUWFRXMLQNCS-GMLJJHOGSA-N	No	8	658.275	0
122173260	Rhodionin			C21H20O11	CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)O)O	CIAXXTSXVCLEJK-GGYWUJLRSA-N	No	0.9	448.101	0
122130718	Davercin			C38H65NO14	CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C	NKLGIWNNVDPGCA-BHEHTQANSA-N	No	4.1	759.441	0
122707127	Pentalgine			C22H33NO4	CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O.CC(C(=O)O)O	QNLDTXPVZPRSAM-NMVCJIEOSA-N	Yes	NA	375.241	0
122706434	Etopofos			C29H31O16P-2	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)([O-])[O-])OC)O)O	LIQODXNTTZAGID-OCBXBXKTSA-L	No	-0.9	666.135	-2
122548282	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-AFIMJRCSSA-N	No	-1.2	804.378	0
122706297	Selenazolidine-4-carboxylic acid			C4H7NO2Se	C1C([NH2+]C[Se]1)C(=O)[O-]	YHGJNWDLRQSNAC-VKHMYHEASA-N	No	NA	180.964	0
122706529	Rondomycin			C22H22N2O8	C[NH+](C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)[O-])O)O)O	XIYOPDCBBDCGOE-IWVLMIASSA-N	No	0.4	442.138	0
122548285	Rebaudioside D			C50H80O28	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O	RPYRMTHVSUWHSV-MPRYTLEPSA-N	No	-4.4	1128.484	0
122706485	Gallidermin			C98H143N25O23S4+2	CCC(C)C(C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCC[NH3+])CC2=CC=CC=C2)CC(C)C)C(=O)NC3C(SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)C(=O)NCC(=O)NC5CSCC6C(=O)NC=CSCC(C(=O)NC(C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC5=O)CC8=CC=CC=C8)CC(=O)N)C)[NH3+]	AHMZTHYNOXWCBS-NOYMNTDDSA-P	No	-1.4	2166.971	2
123373081	NA			C19H26O4	CC12CCC3C(C1CCC2=O)C(C=C4C3(C(=O)CC(C4)O)C)O	XBNZAWJEQHTDKD-QIIPFPBFSA-N	No	0.7	318.183	0
123463183	NA			C19H28O2	CC12CCCCC1CCC3C2C(=O)CC4(C3CCC4=O)C	RAVRUVQHJXISRT-NUXMYSMTSA-N	No	4.1	288.209	0
123385559	NA			C13H8N4	C1=CC=C2C(=C1)C=C3C=C4C=NNC4=NC3=N2	UHAPACODYDRKOK-UHFFFAOYSA-N	No	2.5	220.075	0
123285163	NA			C24H24FN3O3S	CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C(=O)N(C2=O)C(C)C3=NC4=C(S3)C=C(C=C4)F	UEZNRDGTVZSQBO-UHFFFAOYSA-N	No	5.8	453.152	0
123186626	NA			C12H18OSi	C1CCOC(C1)(CC2=CC=CC=C2)[SiH3]	FURVVDFQXSZEQR-UHFFFAOYSA-N	No	NA	206.113	0
123469835	NA			C15H13N2O8S+	C1=CC2=C(C2(C(=O)O)[N+](CC(=O)O)(CC(=O)O)CC(=O)O)C(=C1)N=C=S	FXFFIOJXXXYOOB-UHFFFAOYSA-O	No	0.6	381.039	1
123217542	NA			C13H19NO2	CC(CC1=CC2=C(CC2)C=C1)NCC(O)O	XQUHNGVVEAXBOK-UHFFFAOYSA-N	No	0.4	221.142	0
123299928	NA			C20H21BrN4	CN1CCN(CC1)NC2=CC=CC=C2C=C(C#N)C3=CC=CC=C3Br	MPTUKVFDCLPALI-UHFFFAOYSA-N	No	4.4	396.095	0
123348663	NA			C16H16O9S	CC1(C(CC2=C(C=C(C=C2O1)O)O)OS(=O)(=O)O)C3=CC(=C(C=C3)O)O	IJZFGPMIGNQCKF-UHFFFAOYSA-N	No	1.2	384.052	0
123231656	NA			C22H32O4	CC(CCCCCCC(C=CC=CC=CC=CC=CC=CC(=O)O)O)O	AVESAWADMNVSFR-NHCUHLMSSA-N	No	4.9	360.23	0
123161216	NA			C7H5NO4S2	C1=CC(=C(C(=C1)SS)[N+](=O)[O-])C(=O)O	ZDFJBTCQBXCFTK-UHFFFAOYSA-N	No	1.9	230.966	0
123433330	NA			C17H26O4	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OCCO	LPGRZRMBQZENMH-UHFFFAOYSA-N	No	3.4	294.183	0
123208131	NA			C21H20O12	C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	SLPATASTOKYWNZ-SPURADHZSA-N	No	0.4	464.095	0
123257828	NA			C16H28N4O3S	C1C2C(C(S1)(CCCCC(=O)CCCCCN)C(=O)N)NC(=O)N2	FPAOEOYGPPAJJK-XEZPLFJOSA-N	No	-0.7	356.188	0
123451895	NA			C31H54O2	CCCC(C1CC(CC2=CCC3C4CCC(C4(CCC3C12C)C)C(C)CCCC(C)C)O)O	UIORYZDEMQZUCX-RWHUQWCTSA-N	No	9.1	458.412	0
123175822	NA			C22H26F2N2O2S	CC(C(CC1=CC=CC=C1F)C(=O)N)N2CCC3(CC2)C4=C(CCO3)SC(=C4)F	SCMOZJZOMWSNSL-UHFFFAOYSA-N	No	3.5	420.168	0
123326179	NA			C21H28O9	CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C(C(C34C)(O)O)(O)O	JPYALAVKUDCJEM-AANYRWAZSA-N	No	-1.8	424.173	0
123356593	NA			C5H11FOSi	C1CCOC(C1)[SiH2]F	WAIOAAXQIPXEDI-UHFFFAOYSA-N	No	NA	134.056	0
123372423	NA			C7H9NO3	COC1=CC(=C(C=C1)N)OO	QYWPSZYVRUYCKG-UHFFFAOYSA-N	No	1.3	155.058	0
123476652	NA			C10H15NO4	C1C=CC=CN1C2C(C(C(O2)CO)O)O	NZRIMDINEXBATH-PBVVMKELSA-N	No	-0.2	213.1	0
123459291	NA			C40H66O2	CCCCCCCCC1CCCC1CCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C	AWJVHJKIOOYVKI-BCRBLDSWSA-N	No	15	578.506	0
123471854	NA			C23H29NO5	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OCCOC(=O)C2=CN=CC=C2	JIXSFYLEVUDZJP-UHFFFAOYSA-N	No	4.6	399.205	0
123460836	NA			C10H24N2O11P2	C(CC(O)(P(=O)(O)O)P(=O)(O)OC(C(C=O)N)C(C(CO)O)O)CN	PBRRTFHAOIUVCH-XECWWOFLSA-N	No	-11.5	410.086	0
123351868	NA			C26H35NO5	CC(C)(C)NC1=C(C(=C(O1)C=CC2=CC=CC=C2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZCLZAVPBOXEMNB-UHFFFAOYSA-N	No	6.8	441.252	0
123485023	NA			C13H21NO	CCCCCCC(C1=CC=CC=C1O)N	IDZOJNWSIYLLOK-UHFFFAOYSA-N	No	3.9	207.162	0
123291723	NA			C17H33N3O	CCCCCCCCCCCCCC=CC=NNC(=O)N	WBTRWKHTRJEMKA-UHFFFAOYSA-N	No	6.2	295.262	0
123284742	NA			C21H30O3	CC(C1CCC2C1(CCC3C2CCC4C3(C=CC(=O)C4=O)C)C)O	WFECAPFGPGROAQ-OTYMEUCGSA-N	No	4.1	330.219	0
123446892	NA			C8H10O	C=CC=CC1C(O1)C=C	ZVSBPLCOISZJGR-UHFFFAOYSA-N	No	1.9	122.073	0
123280524	NA			C27H29N5O7S	C1CN(CCC1OC2=CC=C(C=C2)N(CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)S(=O)(=O)CC(=O)O)C(=O)C(=O)N	BTSMFXGYWZQLNA-UHFFFAOYSA-N	No	1.7	567.179	0
123271591	NA			C25H16N2O9	C1=CC(=C2C(=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)C(=O)ONN6C(=CC=C6O)O	YTJVCTXPHFAXAH-UHFFFAOYSA-N	No	4.3	488.086	0
123371176	SCHEMBL18338926			C7H12N2O4	C1CNC(C1O)C(=O)NCC(=O)O	KRSLAYRHPMWVSW-RZKHNPSRSA-N	No	-3.8	188.08	0
123489533	NA			C21H14I2N2	C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC(=C(C=C3)I)I)C4=CC=CC=C4	RGAKRXHKRSGCTO-UHFFFAOYSA-N	No	6.3	547.925	0
123393319	NA			C25H42O5	CCCC(C)C1C(CC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C(=O)O	OLKZTTGAISTWTB-GFWJNGNTSA-N	No	4.1	422.303	0
123485154	NA			C9H23NO2Si	CCCO[SiH](CCCN)OCCC	ZYBVGMMHIALHEN-UHFFFAOYSA-N	No	NA	205.15	0
123297030	NA			C9H8N4O2	C1=CC2=C(N=C1)N(C=C2C(=O)N)C(=O)N	KRKUSNAXVLVIEL-UHFFFAOYSA-N	No	-0.6	204.065	0
123419279	NA			C13H15N4O5P	C1=CP=C1N2C=NC3=C(C2O)N=CN3C4C(C(C(O4)CO)O)O	XZURLZQVRDUWNP-KFGDUVDBSA-N	No	-3.8	338.078	0
123160532	NA			C52H103NO10P+	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC(CCCCCCCCCCCCCC(=O)O)C[N+](C)(C)C	DKSPKXRCAHQSOV-LGJKLLRXSA-O	No	18	932.732	1
123319859	NA			C21H20ClN3O4	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C(=O)O)C	QRVSUNMIWLQBQJ-UHFFFAOYSA-N	No	3.9	413.114	0
123406503	NA			C13H14O4	CCCC=COC(=O)C1=CC=CC=C1C(=O)O	VTUQEQCDYUZXGP-UHFFFAOYSA-N	No	2.8	234.089	0
123354696	NA			C6H12O13S2	C(C1C(C(C(C(O1)O)O)OS(=O)(=O)OOS(=O)(=O)O)O)O	UWGZVBSMWQKPKW-RSVSWTKNSA-N	No	-3.3	355.972	0
123151017	NA			C44H81N13O13	CCCC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N(CCCCCC(=O)N)C(=O)C(CCCN=C(N)N)NC(=O)C(CO)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)N	LBNITLOLGSYZPR-QQDXBJROSA-N	No	-5.2	999.608	0
123311039	NA			C12H21NO11	C(C(=O)O)NC(CO)(CO)COC1C(C(C(C(O1)C(=O)O)O)O)O	LRJHQQXEAGGBNZ-PKTFNFCYSA-N	No	-6.4	355.111	0
123288130	NA			C22H27N3O5	CC(C)CC1C2=C(CC3N1C(=O)C(NC3=O)CCC(=O)O)C4=C(N2)C=C(C=C4)OC	NJZOOIVCYAZPFE-SZMVWBNQSA-N	No	2.2	413.195	0
123270686	SCHEMBL19745318			C10H15N5O2	COC1=CC=CC(=C1OC)N=C(N)N=C(N)N	WVOFLPNDDQNXAZ-UHFFFAOYSA-N	No	-0.2	237.123	0
123493513	NA			C21H16ClNO2	CN1C2=CC=CCC2=C(C3=CC=CC=C31)C(=O)OC4=CC=C(C=C4)Cl	MZGHVQGXOPNKQL-UHFFFAOYSA-N	No	5.1	349.087	0
123476842	NA			C9H7FN2O	C1=CC2=C(C(=C1)N)NC(=O)C(=C2)F	IRAJKXFHAJZZLP-UHFFFAOYSA-N	No	1	178.054	0
123421618	NA			C5H7NO4	CC1C(C(=O)O1)NC(=O)O	CABVRFREBBFWMY-UHFFFAOYSA-N	No	-0.2	145.038	0
123322167	NA			C10H9NO5	C1=CC(=C(C(=C1)CC(=O)N)C(=O)O)C(=O)O	ZZUWGXIEONYFBI-UHFFFAOYSA-N	No	-0.2	223.048	0
123260237	4-allylpiperazinyl-1,8-naphthalimide			C19H19N3O2	C=CCN1CCN(CC1)C2=C3C4=C(C=CC=C4C(=O)NC3=O)C=C2	QRCVKUVBSYYVSB-UHFFFAOYSA-N	No	2.5	321.148	0
123189637	NA			C27H45NO9S	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4C(=O)O)O)C)O)O)C	WITZVVDKQGPFKC-UNKVTTMGSA-N	No	1.9	559.282	0
123478869	NA			C17H30N4O7S	CC(C)N(C(C)C)C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	MNJUPBHZMCQUFU-UHFFFAOYSA-N	No	-2.7	434.184	0
123204535	lanosta-5-ene			C30H52	CC(C)CCCC(C)C1CCC2(C1(CCC3C2CC=C4C3(CCCC4(C)C)C)C)C	PTRUTAKMYYCBCZ-ALYCNVBVSA-N	No	11.3	412.407	0
123172233	NA			C10H15N2O5P	CCOP(=O)(N(C)C)OC1=CC=C(C=C1)[N+](=O)[O-]	VLJXABBXKHWHBS-UHFFFAOYSA-N	No	1.8	274.072	0
123367737	NA			C22H24O12	CC1(C(CC2=C(C=C(C=C2O1)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O	VGERYWZLCBBYQX-LFQFZPCCSA-N	No	0.3	480.127	0
123289902	NA			C15H20N6O4	CC(C)C(C(=O)N1CCN(CC1)C2=CC=C(C3=NON=C23)[N+](=O)[O-])N	XGSZIBTYAKZXGV-LBPRGKRZSA-N	No	0.9	348.155	0
123378702	NA			C25H40O4	CCC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4OC(=O)CC)C)C	FWAYUWSHYLKUEY-YTNJVNBPSA-N	No	6.2	404.293	0
123134263	cyclosporine			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-SCYOXIPCSA-N	No	7.5	1201.841	0
123134270	Cyclosporine A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-RYZPDLMBSA-N	No	7.5	1201.841	0
123134034	methylcobalamin			C63H92CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+2]	QXOMMGINPOYKPR-WYVZQNDMSA-M	Yes	NA	1344.596	0
123134641	27416-86-0			C9H12KN2O9P	C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)[O-])O)O.[K+]	MJGRTUDETNPHEP-IAIGYFSYSA-M	Yes	NA	361.992	0
123133899	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-IRFXNGSISA-N	No	3.6	868.566	0
123134107	Sisomicin sulfate			C19H39N5O11S	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O	JVTNJDPXUPRGIE-DAVQCCERSA-N	Yes	NA	545.237	0
123134690	Epirubicin hydrochloride			C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-DPZLWMTJSA-N	Yes	NA	579.151	0
123131997	Dpi-NH2			C229H341N59O69S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)O)C(C)C)CC(C)C)CC7=CC=C(C=C7)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC8=CN=CN8)CO)NC(=O)C(CC(C)C)NC(=O)C(CC9=CN=CN9)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	YBBOHZMBHYZMOV-DIEVJBPKSA-N	No	-9.6	5215.338	0
123133909	MEZLOCILLIN SODIUM			C21H25N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C.[Na]	SGVORSZSYKDVFT-KZHFGBRHSA-N	Yes	NA	562.104	0
123134435	suxamethonium chloride			C14H32Cl2N2O4+2	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.Cl.Cl	YOEWQQVKRJEPAE-UHFFFAOYSA-N	Yes	NA	362.174	2
123134262	aclarubicin			C42H53NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O	USZYSDMBJDPRIF-MCLSBFAVSA-N	No	3.8	811.342	0
123133973	ERYTHROMYCIN ESTOLATE			C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	AWMFUEJKWXESNL-NWOIPBRESA-N	Yes	NA	1055.643	0
123134032	NEOMYCIN SULFATE			C23H48N6O17S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	OIXVKQDWLFHVGR-IJJPNDRFSA-N	Yes	NA	712.28	0
123134657	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-UHVINSGISA-N	No	2.3	248.141	0
123134047	fructose-1,6-diphosphate magnesium salt			C6H12MgO12P2	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)([O-])[O-].[Mg+2]	NKZNNLMUFZCZLJ-ZHVXJHSSSA-L	Yes	NA	361.965	0
123133951	cefdinir			C14H13N5O5S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	RTXOFQZKPXMALH-HWQDRANHSA-N	No	0	395.036	0
123134378	405T024			C25H31ClNO3+	C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O.Cl	RVCSYOQWLPPAOA-DHWZJIOFSA-N	Yes	NA	428.199	1
123134693	gadodiamide			C16H29GdN5O8	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)O)CC(=O)O)CC(=O)O.[Gd]	NFPWGFSRWDHFFT-UHFFFAOYSA-N	Yes	NA	577.126	0
123134611	nigericin			C40H68O11	CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)OC	DANUORFCFTYTSZ-FBMOGUJMSA-N	No	5.5	724.476	0
123134563	Aescin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-YTAONDDESA-N	No	0.7	1130.551	0
123133975	midecamycin			C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	DMUAPQTXSSNEDD-JCOBOXIMSA-N	No	2.6	813.451	0
123133871	cefuroxime axetil			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-PVEAIVIGSA-N	No	0.9	510.106	0
123132012	Benzoylhypaconine			C31H43NO9	CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC	MDFCJNFOINXVSU-SQZQQIIISA-N	No	0.3	573.294	0
123133557	UNII-1LM890Q4FY			C59H110N6NaO20P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(CO)O)O)OC(=O)CCCCCCCCCCCCCCC.O.[Na+]	NGIYLSFJGRLEMI-MHTUOZSYSA-M	Yes	NA	1276.741	0
123134663	tiquizium bromide			C19H25BrNS2+	C[N+]12CCCCC1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2.Br	VKBNGRDAHSELMQ-KYSFMIDTSA-N	Yes	NA	410.061	1
123131958	A14-3-Iodo-tyr-insulin			C254H376IN65O75S6	CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC1CSSCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)CO)C)NC1=O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC4=CC=CC=C4)N)CO)CC5=CN=CN5)CC(C)C)C(C)C)CCC(=O)O)C)CC(C)C)CC6=CC=C(C=C6)O)CC(C)C)C(C)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC7=CC=CC=C7)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC9=CC=C(C=C9)O)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C)C(=O)O)C(=O)NC(CC(=O)N)C(=O)O)CC1=CC=C(C=C1)O)CC(=O)N)CCC(=O)O)CC(C)C)CCC(=O)N)CC1=CC(=C(C=C1)O)I)CC(C)C)CO)NC(=O)CN	RNUBIQBXMBNGBR-WEFWJDRXSA-N	No	-12.1	5857.504	0
123134711	Hederacoside C			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	RYHDIBJJJRNDSX-RCOQWZBVSA-N	No	-2	1220.619	0
123134773	Bulleyaconitine A			C35H49NO9	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6C(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC	YRECILNLFWZVRM-IHHIIYSISA-N	No	2.5	627.341	0
123132006	56749-84-9			C35H36ClFN6O9S2	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C	MRHKOEQOYWPVKY-LGHZNYKCSA-N	Yes	NA	802.166	0
123132005	Helichrysoside			C30H26O14	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O	NBAZENYUDPJQIH-UPJCVAPKSA-N	No	2.1	610.132	0
123134432	Ginsenoside Rh1			C36H62O9	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C	RAQNTCRNSXYLAH-TXZQGQPKSA-N	No	4.3	638.439	0
123131985	Cysteine-Mo-S (cms)			C6H10Mo2N2O6S4	C(C(C(=O)[S-])N)[S-].C(C(C(=O)[S-])N)[S-].O=[Mo+2]=O.O=[Mo+2]=O	IFRQXWDYAJAAOP-VFGZHDCSSA-J	Yes	NA	527.752	0
123131931	Argipressin (1-7)			C38H49N9O11S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)O	RKBXAOVALWJAFR-BMGWUDNWSA-N	No	-4.3	871.299	0
123134117	Oxiconazole nitrate			C18H15Cl4N4O4+	C1=CC(=C(C=C1Cl)Cl)CON=C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)O	ACDIXDNMWNWQJS-NDUABGMUSA-N	Yes	NA	492.982	1
123134748	Methylprotodioscin			C52H86O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC	HSSJYSJXBOCKQM-URRDQBMBSA-N	No	-0.7	1062.561	0
123134236	Jujuboside B			C52H84O21	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O	OAVAUZCEOWCYCC-IZSUPEBPSA-N	No	0.5	1044.551	0
123133868	Faropenem Sodium Salt Hemipentahydrate			C24H30N2Na2O10S2	CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)O)O.CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)O)O.[Na].[Na]	UMAYXSKJHVDDPK-DLFRNHPMSA-N	Yes	NA	616.114	0
123131984	Gnrh, leu(6)-			C59H83N17O13	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	LXPAEFPLUQQGHZ-CSYZDTNESA-N	No	-0.7	1237.636	0
123780196	NA			C21H24O10	CC1C(C(C(C(O1)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C=C4)O)O)O)O)O)O)O	KYLFHITXPCWYAL-KJJGXAHMSA-N	No	-0.7	436.137	0
123864154	NA			C5H12OSi	C1CCOC(C1)[SiH3]	UZUQCRLTSFFAMJ-UHFFFAOYSA-N	No	NA	116.066	0
123993280	NA			C15H21Cl2N3O5S2	C1C2C(C(S1)CCCCC(=O)NC(=CS(=O)C(CCl)Cl)C(=O)O)NC(=O)N2	ILZRIFFCLKEXGP-CNFHWDKRSA-N	No	0.9	457.03	0
123771344	NA			C14H13NO9S	CC(=O)C1=C(C(=C(C(=C1C(=O)C)S(=O)(=O)O)C(=O)C)[N+](=O)[O-])C(=O)C	AIJCLBMESQNJFU-UHFFFAOYSA-N	No	-0.8	371.031	0
123519635	NA			C15H7F5O3	C1=CC=C(C(=C1)C=O)C(=O)OC(C2=C(C(=C(C=C2)F)F)F)(F)F	GRLDTUZVRJCQCR-UHFFFAOYSA-N	No	3.8	330.032	0
123733100	NA			C18H17NO7	C1=CC=C2C(=C1)C3=C(N2)C=CC=C3OC4C(C(C(C(O4)C(=O)O)O)O)O	ZMKZETRSYNDNJU-PDHYLSHYSA-N	No	1.5	359.101	0
123806600	NA			C37H33NO7S	CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)C3=C(C4=C(S3)C=C(C=C4)O)C(=O)C5=CC=C(C=C5)OCCN6CCCCC6	UDUNTIAPQLNNNY-UHFFFAOYSA-N	No	7.6	635.198	0
123852667	NA			C21H18FN3O3S	CC(C)C1=CC=C(C=C1)N2C(=O)C(=O)N(C2=O)C(C)C3=NC4=C(S3)C=C(C=C4)F	BBUVXFNDHCWUJH-UHFFFAOYSA-N	No	4.6	411.105	0
123953369	NA			C12H16Cl3N3O6S	C(CC(=O)NC(CS)C(=O)NCC(=O)OC(=C(Cl)Cl)Cl)C(C(=O)O)N	ZXJRVQXNNCAPNX-UHFFFAOYSA-N	No	-1.7	434.983	0
123675923	NA			C24H31N7O7	C1=CC(=CC=C1CCC(=O)O)CCNCCC(=O)NOCC2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O	CYUHQMHDTVGOJG-FZGCSJHNSA-N	No	-3.4	529.228	0
123964601	NA			C20H25N	CCC1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3	RODQCWPQPPLNGP-CVMIBEPCSA-N	No	5.2	279.199	0
123677602	NA			C6H14OSi	CC1(CCCCO1)[SiH3]	NYSXDLNFAFZNNT-UHFFFAOYSA-N	No	NA	130.081	0
123553235	NA			C17H22FN3O5S	CC(C)(CO)NCC(=O)N1CC(CC1C#N)(C2=CC=CC=C2S(=O)(=O)O)F	JZESKQHWZULZEZ-SJCJKPOMSA-N	No	-2.6	399.126	0
123944371	NA			C14H15F2O5P	CCOP(=O)(C1=C(C=C2C=C(C(=O)OC2=C1F)C)F)OCC	ZYOLXABJSRGIBQ-UHFFFAOYSA-N	No	2.3	332.063	0
123586924	NA			C11H18NOS2+	CC1=CC=C(S1)C(=O)SCC[N+](C)(C)C	YPLLALYHYOMEGX-UHFFFAOYSA-N	No	2.8	244.083	1
123904066	NA			C16H16ClNO	C1C(N(C(O1)C2=CC=CC=C2)CC3=CC=CC=C3)Cl	CIHXFAQPAOVCBR-UHFFFAOYSA-N	No	3.8	273.092	0
123564158	NA			C17H19N5O5	C1=CC(=CC=C1CC2(C(C(C(O2)CO)O)O)N3C=NC4=C3N=CN=C4N)O	JRNIZQJLUVHIPX-IKYDMHQPSA-N	No	-0.5	373.139	0
123869335	NA			C8H16O2Si	C1CCOC(C1)(CC2CO2)[SiH3]	VCVQDGHODBTWME-UHFFFAOYSA-N	No	NA	172.092	0
123901615	NA			C29H36N2O5	CC=CC=CC(=O)N1CC2=C(CC1C(=O)O)C=CC(=C2)OCCC3=C(OC(=N3)C=CCCC(C)C)C	BOODRZWPUUYTES-SANMLTNESA-N	No	5.9	492.262	0
123585440	NA			C11H5F6NO2S	C1=C(C=C(C=C1C(F)(F)F)N2C(=CSC2=O)O)C(F)(F)F	BAMHXVZWAISZNQ-UHFFFAOYSA-N	No	3.6	328.995	0
123551040	NA			C23H46NO3+	CCCCCCC=CCCCCCCCCC(C(C[N+](C)(C)C)O)C(=O)O	YFSHIIPCOZQDLD-UHFFFAOYSA-O	No	6.7	384.348	1
123579354	NA			C4H10N2O3S2	C(CS(=O)(=O)O)NCC(=S)N	JFEZSQKSWQDUFX-UHFFFAOYSA-N	No	-4.1	198.013	0
123676849	NA			C10H7N9O6	C12=C(NC(=O)N1)NC(=O)N(C2=O)N3C(=O)C4=C(NC(=O)N4)N(C3=O)N	NACTVMNTUGZYIF-UHFFFAOYSA-N	No	-4.1	349.052	0
123790164	(s)-3-(2'-fluoro-6',7'-dihydrospiro[piperidine-4,4'-thieno[3,2-c]pyran]-1-yl)-2-(2-fluorobenzyl)-N-methylpropanamide			C22H26F2N2O2S	CNC(=O)C(CC1=CC=CC=C1F)CN2CCC3(CC2)C4=C(CCO3)SC(=C4)F	VJKLHGZUMJNDAQ-INIZCTEOSA-N	No	3.5	420.168	0
123702676	NA			C12H22O13	C(C(C(C(C(C(=O)OC(C(C(C(CO)O)O)O)C(=O)O)O)O)O)O)O	AWECBGNVGIVWTP-RWFYZBESSA-N	No	-5.9	374.106	0
123891758	NA			C54H98O6	CCCCCCCCCCCCCCC=CC(=O)OCC(COC(=O)C=CCCCCCCCCCCCCCC)OC(=O)C=CCCCCCCCCCCCCCC	BACBKXJTKOBXDA-UHFFFAOYSA-N	No	23.2	842.736	0
123746028	NA			C18H27N5O4S	C1CCC(CC1)CCSC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	LRXZMRCIHPZHGY-PKNZVCHQSA-N	No	2.9	409.178	0
123743780	NA			C17H19Br2NO2	CC1=CC(=CC(=C1O)C(C)C)OC2=C(C=C(C(=C2Br)C)N)Br	SKQIHBXCJDJVHX-UHFFFAOYSA-N	No	5.7	428.976	0
123901440	NA			C21H36N2O9+2	C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCOC(C[N+](C)(C)C)C1(C(=O)CC1=O)C(=O)O	KSGRRZSBHMISOA-UHFFFAOYSA-P	No	-0.2	460.242	2
123859353	NA			C19H24O4	CC12CCC3C(C1CCC2=O)CCC4C3(C=CC(=O)C4)C(=O)O	ABCXFQUWIDPSID-AKDFSOLTSA-N	No	2.4	316.167	0
123942679	NA			C6H11NO4S	CC(C(C(C(=O)O)N)S)C(=O)O	IVUWCTQHDOFOIP-ONQHYROSSA-N	No	-2.9	193.041	0
123611678	NA			C176H208N4Si16	C[Si](C)(CC=C)C1=CC=C(C=C1)[Si](C2=CC=C(C=C2)C3=C4C=CC(=C(C5=CC=C(N5)C(=C6C=CC(=C(C7=CC=C3N7)C8=CC=C(C=C8)[Si](C9=CC=C(C=C9)[Si](C)(C)CC=C)(C1=CC=C(C=C1)[Si](C)(C)CC=C)C1=CC=C(C=C1)[Si](C)(C)CC=C)N6)C1=CC=C(C=C1)[Si](C1=CC=C(C=C1)[Si](C)(C)CC=C)(C1=CC=C(C=C1)[Si](C)(C)CC=C)C1=CC=C(C=C1)[Si](C)(C)CC=C)C1=CC=C(C=C1)[Si](C1=CC=C(C=C1)[Si](C)(C)CC=C)(C1=CC=C(C=C1)[Si](C)(C)CC=C)C1=CC=C(C=C1)[Si](C)(C)CC=C)N4)(C1=CC=C(C=C1)[Si](C)(C)CC=C)C1=CC=C(C=C1)[Si](C)(C)CC=C	QQTHAORIYUXISF-UHFFFAOYSA-N	No	NA	2826.274	0
123564005	NA			C44H60N10O9	CCCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	NHKHWIBZDZBJRH-RQNOWEOFSA-N	No	-0.7	872.454	0
123702086	NA			C12H18N2O4	CC(=O)NC(=O)N1CCCC1C(=O)OC2CCC2	WABHKTVUELLQFG-UHFFFAOYSA-N	No	0.7	254.127	0
123773810	NA			C8H15NO7	C(C(C(C(C(C(C=O)N)O)O)O)O)C(=O)O	PLTDISVLRBQEMP-LEXNSWKGSA-N	No	-6.4	237.085	0
123633334	NA			C43H77NO5	CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)C(CCCCCCCCC=CCCCCCCCC(=O)NCCO)O	JNHBGCOTAVLGTH-UHFFFAOYSA-N	No	11.5	687.58	0
123881952	NA			C11H12N6O5S	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N(C2=O)N=C=S)N	MDTUCGQRRLIVRG-DGPXGRDGSA-N	No	0	340.059	0
123907957	NA			C30H47NO2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC#N)C)C	SPDCPEQAPBLZNL-ACTAGFHISA-N	No	9	453.361	0
123516493	NA			C13H27N5O3S	CN(C)CC(=O)NC(CCCCN)C(=O)NC(CS)C(=O)N	XKKWYRVGFMJNEM-UWVGGRQHSA-N	No	-1.6	333.183	0
123989872	NA			C13H12O8	C1=CC=C(C=C1)CC(=O)C(=O)OC(C(C(=O)O)O)C(=O)O	GNZQYIYGLXNSBU-UHFFFAOYSA-N	No	0.2	296.053	0
123641761	NA			C30H26F4N8O3	CCN1CCC(C(C1)(F)F)NC2=NNC3=NC=CC(=C32)OC4=C(C=C(C=C4)NC(=O)C5=CC=NN(C5=O)C6=CC=C(C=C6)F)F	IIDHMTIYWPABSE-UHFFFAOYSA-N	No	4.3	622.206	0
123558704	NA			C13H14O13	CC(=O)C(=O)OC(CC(=O)O)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O	VUWROIBFRSKKNW-UHFFFAOYSA-N	No	-2.1	378.043	0
123709430	NA			C20H42OSi	CCCCCCCCCCCCCC[SiH](C)C1CCCCO1	MLGLFLPHDZIAQK-UHFFFAOYSA-N	No	NA	326.3	0
123745814	NA			C31H47NO2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC#N)C)C	LJOPZCAMWPXYDJ-XHHFHIMFSA-N	No	9.1	465.361	0
123807606	NA			C16H16N6O6S4	CN1C2=C(C=C(C=C2)S(=O)(=O)ON)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)ON)C	PZKDNFAMJKTLCV-UHFFFAOYSA-N	No	1.3	516.001	0
123834929	NA			C15H23NO7	C1=CC(=CC=C1CC(CO)N)OC2C(C(C(C(O2)CO)O)O)O	ZJFCLQVNVZTVBY-PNOAKSSUSA-N	No	-1.2	329.147	0
123705144	NA			C33H56N2O11+2	CCCCC(=O)C(C(C(C[N+](C)(C)C)OC(=O)CCC)C(=O)O)(C(=O)CC(C)C)OC(C[N+](C)(C)C)C1(C(=O)C(C1=O)C)C(=O)O	LFIASNSJRVHTER-UHFFFAOYSA-P	No	3.1	656.388	2
123904578	NA			C9H14N4O6	C1=C(N=C(N1OC2C(C(C(O2)CO)O)O)N)C(=O)N	ULOYBOKFEJXDIE-CDRSNLLMSA-N	No	-2.2	274.091	0
123916572	NA			C2N2O2	C(#N)ON=C=O	OLGABUSXQFOJIU-UHFFFAOYSA-N	No	1.5	83.996	0
123526004	NA			C12H18OSi	C1CCOC(C1)[SiH2]CC2=CC=CC=C2	VTBRBRUGTIFECK-UHFFFAOYSA-N	No	NA	206.113	0
123802483	NA			C20H26N2OS	CCC(=O)C1CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C	QABDKLUKIMMAAI-UHFFFAOYSA-N	No	3.8	342.177	0
123661071	NA			C14H12N2	CC1=C(N=CC1=C2C=C3C=CC=CC3=N2)C	ATDCODBZTXUDSE-UHFFFAOYSA-N	No	1.5	208.1	0
123645714	NA			C9H8F5Si	C(CC1=C(C(=C(C(=C1F)F)F)F)F)C[SiH2]	UZSHGXAIRPTVNN-UHFFFAOYSA-N	No	NA	239.032	0
123769884	NA			C29H56O5	CCCCCCCCCCCCCCCCCCOCC(COC(=O)CCC)OC(=O)CCC	FBOMGALTYUZLHE-UHFFFAOYSA-N	No	10.4	484.413	0
123738319	NA			C22H24N6O8	CC(=O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3NNC4=CC(=CC=C4)O)OC(=O)C)OC(=O)C	KVNCNBNYRQXQGG-PZNXAURZSA-N	No	1.4	500.166	0
123698572	NA			C17H18Cl2N2O6	CC1=NC(C(C(C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])(C(=O)OC)Cl)(C)Cl	ILOWIDFDJORPDA-UHFFFAOYSA-N	No	2.6	416.054	0
123658030	NA			C21H16F3N3O4S	CC1=CC=C(C=C1)C2=CC(=NN2C3=C4C(=CC=C(C4=C(C=C3)S(=O)(=O)N)O)O)C(F)(F)F	TZQOLQJWUNXAJM-UHFFFAOYSA-N	No	3.9	463.081	0
123840012	NA			C15H22N2O3PS2+	C1COCCN1COC2(CN(CCO2)S[PH+]=S)C3=CC=CC=C3	PRLWIPISDHWMKW-UHFFFAOYSA-O	No	2.4	373.081	1
123775853	NA			C18H34O4	CCCCCC=CCCCCCCCCCC(C(=O)O)(O)O	IYHMCTKXEUHXJL-UHFFFAOYSA-N	No	5.8	314.246	0
123577696	NA			C6H18OSi2	CCCCCC[SiH2]O[SiH3]	OCVHWAJGXYPUCO-UHFFFAOYSA-N	No	NA	162.09	0
123873069	NA			C19H23O4P	COP(=O)(O)OC1(CCCCC1C2=CC=CC=C2)C3=CC=CC=C3	JCDUQVSKFUNYAD-UHFFFAOYSA-N	No	3.5	346.133	0
123671949	NA			C37H42FN3O6S	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)OC(=O)C(CCS)N)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	AQJWKVPGTBHDIY-OCBJUFRSSA-N	No	3	675.278	0
123960231	NA			C14H21NO10	CC(=O)OCC1C(C(C(C(O1)OC(=O)C)(N)O)OC(=O)C)OC(=O)C	BUKXJSYNMMTYQK-SYCZCVCYSA-N	No	-1.9	363.117	0
123822586	NA			C11H17N2O16P3	C1=CN(C=C(C1=O)C(=O)N)OP(=O)(OC2C(C(C(O2)CO)O)O)OP(=O)(O)OP(=O)(O)O	BJPCEDYYYVZQPL-UNIGMUGYSA-N	No	-4.8	525.979	0
123543774	NA			C33H59NO7P2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OP(=O)(C(CCCCCN)(O)P(=O)(O)O)O)C	CSNHDISBPHWRRD-JYLIMVOBSA-N	No	3.1	643.377	0
123957874	NA			C16H17BrNO6P	CC(C(=O)OP(=O)(O)OC1=CC=C(C=C1)Br)NOCC2=CC=CC=C2	ZXLMPOCHWAWWQI-LBPRGKRZSA-N	No	0.8	428.998	0
123787291	NA			C6H6ClNO2	C1C=CC(=C(O1)CN=O)Cl	MAMUDFMIUVLGBG-UHFFFAOYSA-N	No	0.8	159.009	0
123728933	NA			C23H28O4S2	CCSC(C1(C(C2(C1(C(C2O)C3=CC=CC=C3)O)O)C4=CC=CC=C4)O)SCC	UKUMLDBKJYBZFU-CZDSLNGFSA-N	No	2.4	432.143	0
123981285	NA			C20H18FNO3S	COC1=CC=CC(=C1F)C2=CC=C(S2)C(=O)NCCC3=CC(=CC=C3)O	CUYUWUIOXDXXDK-UHFFFAOYSA-N	No	4.5	371.099	0
123658348	NA			C21H20O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O	OKJRTFAIFAZTSU-ZGNDCXKCSA-N	No	0	480.09	0
123812359	NA			C23H40O2	CCCCC1=C(C(=CC=C1)OC(CCCC)(CCCC)O)CCCC	PQLIDVJTFQYOLU-UHFFFAOYSA-N	No	8.5	348.303	0
123626106	NA			C5H11NO4	CC(C)(CO[N+](=O)[O-])OC	HWZCMFJGZXOLOM-UHFFFAOYSA-N	No	1	149.069	0
123658652	NA			C9H7Cl2NO3S	C1=C(C=C(C=C1Cl)Cl)NC(=O)SCC(=O)O	QQIOOFHCRBQGHO-UHFFFAOYSA-N	No	2.9	278.952	0
123982730	NA			C6H14O2Si	C1CCOC(C1)[SiH2]CO	WGKNDTQEKJFMQH-UHFFFAOYSA-N	No	NA	146.076	0
123581229	NA			C14H24N2O14S	C(C1C(C(C(C(O1)(C(=O)N)O)(O)SC2(C(C(C(OC2(C(=O)N)O)CO)O)O)O)O)O)O	UZXIZCMHNVDXFD-XCJPLZCPSA-N	No	-6.4	476.095	0
123549438	NA			C12H21N3O11	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)ON=[N+]=[N-])O)O)O)O)O	ZDOGUQAWDRJYIG-TZFDJWQMSA-N	No	-2.1	383.118	0
123528687	NA			C19H20N2O4	CC(=CC(=O)NCC(=O)C1=CC(=C(C=C1)OC)OC)C2=CN=CC=C2	TWKQVIQUSWAIJW-UHFFFAOYSA-N	No	2.5	340.142	0
123769854	NA			C15H13N4O6S+	C1=CC(=CC(=C1)OCC(=O)O)C2=NN[N+](=N2)C3=CC=C(C=C3)S(=O)(=O)O	AZYJBLFDOCUKMN-UHFFFAOYSA-O	No	2.4	377.056	1
123811592	NA			C23H18N2O3	COC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC=CC=C3C(=O)C4=CC=CC=C4	XJBVQUMEANNIBO-UHFFFAOYSA-N	No	5.1	370.132	0
123515718	NA			C16H23NO3	CCCCCCCCC(=O)C1=CC(=C(C=C1)O)C(=O)N	WLODQRYAXIATFI-UHFFFAOYSA-N	No	4.2	277.168	0
123931031	cefmenoxime			C16H17N9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O	HJJDBAOLQAWBMH-CGCSKFHYSA-N	No	0	511.051	0
123773277	Belotecan			C25H30N3O8P	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)CCNC(C)C)O.OP(=O)(O)O	NWUOSUHZEZPOPE-UQIIZPHYSA-N	Yes	NA	531.177	0
123775144	81246-85-7			C20H32O3	CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O	DBWQSCSXHFNTMO-MOPGFXCFSA-N	No	5.4	320.235	0
124025081	NA			C6H6N2O3	CCC(=O)OC1=NC(=O)C=N1	ALWYNVPNFGMSQM-UHFFFAOYSA-N	No	0.3	154.038	0
124012001	NA			C18H20FNO3S	C1CC1C(C=O)(C2C(=CC(=O)O)C(CCN2)S)C3=CC=CC=C3F	LSYVBGPRBJWXBF-UHFFFAOYSA-N	No	-0.6	349.115	0
124025068	NA			C15H20O4	CCCC(CC(=O)O)C1(CCC2=CC=CC=C2O1)O	NORNFDHKKWXNPI-UHFFFAOYSA-N	No	2.8	264.136	0
124003380	NA			C22H15ClN2O2	C1=CC=C(C=C1)C(=O)C2=CC=CC=C2NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl	ZNWHKAIKFDTVNN-UHFFFAOYSA-N	No	5.7	374.082	0
124138271	S5A1			C27H33N3O4	CCOC1=C(C=C(C(=C1)CN2CCC3(CC2)CN(C(=O)N3)C4=CC=C(C=C4)C(=O)O)C5CC5)C	WERPJWHERZIQSB-UHFFFAOYSA-N	No	1.6	463.247	0
124027330	NA			C9H9N5OS2	C1=CC=C(C(=C1)C2=NNC(=S)O2)NNC(=S)N	BMOBLNDDKIAFJW-UHFFFAOYSA-N	No	1.5	267.025	0
124035139	NA			C15H20N2O9	CC(=O)C(C1C(C(C(O1)N2CCC(=O)NC2=O)O)O)(C(=O)C)OC(=O)C	JFCVXWUJSPNHSD-QNWHQSFQSA-N	No	-2.9	372.117	0
124037382	Ionis-SMNrx			C234H340N61O128P17S17	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=S)(O)OCC3C(C(C(O3)N4C=C(C(=NC4=O)N)C)OCCOC)OP(=S)(O)OCC5C(C(C(O5)N6C=NC7=C6N=CN=C7N)OCCOC)OP(=S)(O)OCC8C(C(C(O8)N9C=C(C(=NC9=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=O)(OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)O)S)OCCOC	WWFDJIVIDXJAQR-FFWSQMGZSA-N	No	-14.4	7124.283	0
124081848	UNII-169D1260KM			C5FeN6O-2	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[O+].[Fe+2]	YEESUBCSWGVPCE-UHFFFAOYSA-N	Yes	NA	215.948	-2
124080944	vitamin B12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-CQAWGHHMSA-L	Yes	NA	1354.567	0
124220626	UNII-I3P9R8317T			C21H18O9	C1=CC=C(C(=C1)C(=O)O)O.C1=CC(=CC(=C1)O)C(=O)O.C1=CC(=CC=C1C(=O)O)O	DZUZDKDDHMPPKK-UHFFFAOYSA-N	Yes	NA	414.095	0
124080914	CYTARABINE HYDROCHLORIDE			C9H14ClN3O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.Cl	KCURWTAZOZXKSJ-YVJQLCIZSA-N	Yes	NA	279.062	0
124080932	NEOMYCIN SULFATE			C23H48N6O17S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	OIXVKQDWLFHVGR-NZJCLKAPSA-N	Yes	NA	712.28	0
124080868	Desmopressin acetate			C48H68N14O14S2	CC(=O)O.C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	MLSVJHOYXJGGTR-COZVRORISA-N	Yes	NA	1128.448	0
124203350	6-Ethylchenodeoxycholic acid			C26H44O4	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O	ZXERDUOLZKYMJM-GIDIWZSWSA-N	No	5.7	420.324	0
124080918	Vancomycin hydrochloride, >900 microgram/mg			C66H76Cl3N9O24	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl	LCTORFDMHNKUSG-WOJSORDYSA-N	Yes	NA	1483.407	0
124080940	NOVOBIOCIN SODIUM			C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)[O-])CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]	WWPRGAYLRGSOSU-HYAAXHPHSA-M	Yes	NA	634.214	0
124080966	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-URZAGCHKSA-N	Yes	NA	602.2	0
124080948	Cefprozil monohydrate			C18H21N3O6S	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O	ALYUMNAHLSSTOU-BTEIWBSUSA-N	Yes	NA	407.115	0
124202406	3-aci-Nitropropanoate			C3H4NO4-	C(C=[N+](O)[O-])C(=O)[O-]	DCSLGQYKPBZRHI-UHFFFAOYSA-M	No	-0.2	118.014	-1
124080907	ipratropium bromide			C20H30BrNO3	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]	LHLMOSXCXGLMMN-CJFOZSTMSA-M	Yes	NA	411.141	0
124463365	parthenolide			C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	KTEXNACQROZXEV-CMFZEQLMSA-N	No	2.3	248.141	0
124081044	Puromycin dihydrochloride			C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl	MKSVFGKWZLUTTO-ZFNUYITISA-N	Yes	NA	543.176	0
124081018	Ro 32-0432 hydrochloride			C28H29ClN4O2	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5CC(CCN5C6=CC=CC=C64)CN(C)C.Cl	HSPRASOZRZDELU-UNTBIKODSA-N	Yes	NA	488.198	0
124080896	Varenicline tartrate			C17H19N3O6	C1C2CNCC1C3=CC4=NC=CN=C4C=C23.C(C(C(=O)O)O)(C(=O)O)O	TWYFGYXQSYOKLK-ZBABXEQTSA-N	Yes	NA	361.127	0
124081055	berbamine hydrochloride			C37H42Cl2N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl.Cl	USRXDYNDPPUBSG-HXFSWNFUSA-N	Yes	NA	680.242	0
124201511	Sbpth-(3-34)-A			C177H279N53O48	CCCCC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CN=CN5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CO)N	NAFKWMGAEFGZJF-GJYCXHNGSA-N	No	-16.8	3916.105	0
124081048	AURANOFIN			C20H34AuO9PS	CCP(CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+]	AUJRCFUBUPVWSZ-JMYRMHIVSA-M	Yes	NA	678.133	0
124040734	FLUDROCORTISONE ACETATE			C23H31FO6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	SYWHXTATXSMDSB-HHZWQIATSA-N	No	1.7	422.21	0
124389585	CEFPODOXIME			C15H17N5O6S2	COCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	WYUSVOMTXWRGEK-LKXIZDLNSA-N	No	-1.4	427.062	0
124300887	Prunin			C21H22O10	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O	DLIKSSGEMUFQOK-PRRLNRMFSA-N	No	0.6	434.121	0
124385629	Alisol B			C30H48O4	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	GBJKHDVRXAVITG-XCCZAVEJSA-N	No	4.8	472.355	0
124201496	2',3'-Cyclic NADP			C21H26N7O16P3	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C4C(C(O3)N5C=NC6=C5N=CN=C6N)OP(=O)(O4)O)O)O)C(=O)N	FYSCLQKJEHBMFH-NNYOXOHSSA-N	No	-6.1	725.065	0
124397517	Praeruptorin A			C21H22O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	XGPBRZDOJDLKOT-BDWBDONCSA-N	No	3.1	386.137	0
124080902	CALCIUM GLUCEPTATE			C14H26CaO16	C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]	FATUQANACHZLRT-OUKYMVJJSA-L	Yes	NA	490.085	0
124201874	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-FLJIQUHVSA-N	No	5.4	769.44	0
124220043	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-UMXDBTPVSA-N	No	0.1	364.189	0
124328164	Proscillaridin A			C30H42O8	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	MYEJFUXQJGHEQK-XSSFRCMRSA-N	No	1.9	530.288	0
124307212	U-42842			C21H34O5	CCCCCC(C)(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	XSGQFHNPNWBVPT-MYAMZRJESA-N	No	3	366.241	0
124080978	Mkt 077			C21H22ClN3OS2	CCN1C(=CC2=CC=CC=[N+]2CC)SC(=C3N(C4=CC=CC=C4S3)C)C1=O.[Cl-]	VSKYOTRJSLYFHX-WQGAEACMSA-M	Yes	NA	431.089	0
124080965	Clocinnamox mesylate			C30H33ClN2O7S	CS(=O)(=O)O.C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)NC(=O)C=CC7=CC=C(C=C7)Cl	XAXNKAGAUFXFDO-LJJQJEMKSA-N	Yes	NA	600.17	0
124402724	4-Androsten-4-ol-3,17-dione			C19H26O3	CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O	OSVMTWJCGUFAOD-UJAPSRGHSA-N	No	2.6	302.188	0
124201618	DALFOPRISTIN			C34H50N4O9S	CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	SUYRLXYYZQTJHF-FENKCRFESA-N	No	2.2	690.33	0
124223327	Ponicidin			C20H26O6	CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C	WHRDRHNMTIXZNY-AMOJAPPFSA-N	No	0.6	362.173	0
124427842	aloin			C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-ZZQHLXMVSA-N	No	-0.1	418.126	0
124081050	Sodium aescinate			C54H84NaO23+	CC(C(C)OC(=O)C)C(=O)OCC12C3CC(C(C1O)OC2CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)(C)C.[Na+]	OJTQULAMLNBGOY-ROMPTVDYSA-N	Yes	NA	1123.53	1
124203831	CHEMBL3771118			C13H17NO6	CC1=CC(=C(N=C1)OC)CCC(CC(=O)O)(C(=O)O)O	FGYMJXFSHBLHLW-CYBMUJFWSA-N	No	0.4	283.106	0
124201487	4H-1-Benzopyran-4-one, 3-((O-acetyl-6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-			C29H32O16	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O	KXOPSQZLBRPJGX-CHWLOOOSSA-N	No	-0.4	636.169	0
124081027	Cyprodime hydrochloride			C22H30ClNO3	COC1=CC=CC2=C1C34CCN(C(C2)C3(CCC(=O)C4)OC)CC5CC5.Cl	MMOBYZBXXHEAAX-PIELBCAUSA-N	Yes	NA	391.191	0
124823816	Phytosterol			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	KZJWDPNRJALLNS-USLLMGQYSA-N	No	9.3	414.386	0
124918412	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-DIPXFXJQSA-N	No	2.7	507.262	0
124527072	25-HYDROXYVITAMIN D2			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-UURWAHJLSA-N	No	6	412.334	0
124918436	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-JGGKDZLHSA-N	No	4	904.446	0
124831663	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-QITUHIDSSA-N	No	5.7	414.313	0
124708617	Oxymatrine			C15H24N2O2	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]	XVPBINOPNYFXID-KAHWEZKRSA-N	No	1	264.184	0
124761773	Astragaloside A			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-ILCJBCQUSA-N	No	1.3	784.461	0
124933257	Testosterone 17b-(b-D-glucuronide)			C25H36O8	CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=CC(=O)CCC35C	NIKZPECGCSUSBV-MUODAXQQSA-N	No	2	464.241	0
124918602	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-TURNYIBQSA-N	No	3.4	364.071	0
124525832	thapsigargicin			C32H46O12	CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	LXWLOFYIORKNSA-LKTKAIRSSA-N	No	2.5	622.299	0
124708540	Oxysophocarpine			C15H22N2O2	C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-]	QMGGMESMCJCABO-KAHWEZKRSA-N	No	1.2	262.168	0
124912081	(3R,3AS,3a1R,6R,6aS,9S,10aS)-3,6,9-trimethyldecahydro-2H-3a1,9-epoxyoxepino[4,3,2-ij]isochromen-2-one			C15H22O4	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(O4)C)C	ZQGMLVQZBIKKMP-SSCDBTCDSA-N	No	2.7	266.152	0
124928656	(E)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid			C30H42O7	CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O	OVUOUFPIPZJGME-XCNCUYIHSA-N	No	2.3	514.293	0
124541742	Pleuromutilin			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-NWPVDQAPSA-N	No	3.5	378.241	0
124841315	UNII-OTH5TH48VK			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-BBFZNYENSA-N	No	0.7	385.213	1
124937129	Arglabin			C15H18O3	CC1=CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4	UVJYAKBJSGRTHA-MYYUVRNCSA-N	No	1.7	246.126	0
126456024	Milbemycin oxime			C63H88N2O14	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C.CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)OC1C	CKVMAPHTVCTEMM-GZQBJVAISA-N	Yes	NA	1096.624	0
126455875	OP-1118			C48H68Cl2O17	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)O)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	MWZWKUKATWMWGS-CJNFZSHFSA-N	No	4.8	986.383	0
126456122	Pyripyropene A			C31H37NO10	CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C	PMMQOFWSZRQWEV-SYSLRUENSA-N	No	2.5	583.242	0
126479962	(S)-4-[2-HYDROXY-3-PHENOXYPROPYLAMINOETHOXY]-N-(2-METHOXYETHYL)PHENOXYACETAMIDE HYDROCHLORIDE			C22H31ClN2O6	COCCNC(=O)COC1=CC=C(C=C1)OCCNCC(COC2=CC=CC=C2)O.Cl	KCAMZVQSGDBGGF-GMUIIQOCSA-N	Yes	NA	454.187	0
126455957	Peptide YY, human			C194H295N55O57	CCC(C)C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CNC=N6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)N)NC(=O)C9CCCN9C(=O)C(CC1=CC=C(C=C1)O)N	YNXLOPYTAAFMTN-SBUIBGKBSA-N	No	-13.8	4309.194	0
126456100	Arphamenine A			C17H28N4O3	C.C1=CC=C(C=C1)CC(CC(=O)C(CCCN=C(N)N)N)C(=O)O	RJAMEVATNQMKJM-KZCZEQIWSA-N	Yes	NA	336.216	0
126456243	phycocyanobilin			C33H38N4O6	CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)N2)CCC(=O)O)C)C	NNMALANKTSRILL-XWNNBVFOSA-N	No	2.5	586.279	0
126480211	UNII-4IA03SIO30			C93H121N19O28	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC(=O)CCCC(=O)NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NCC(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CO)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)O)N)O.CC(=O)O	KNFBFAYGLUSKNV-GOXRTRPTSA-N	Yes	NA	1952.866	0
126968774	BROMOCRIPTINE MESYLATE			C33H44BrN5O8S	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O	NOJMTMIRQRDZMT-GPLFXVSLSA-N	Yes	NA	749.209	0
126963441	27-hydroxycholesterol			C27H46O2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO	FYHRJWMENCALJY-DFYUEMILSA-N	No	7.1	402.35	0
126842999	25-HYDROXYVITAMIN D2			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-SQXZPFSOSA-N	No	6	412.334	0
126969181	Thapsigargin, 97%			C34H50O12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-SDDSWWPNSA-N	No	3.6	650.33	0
126968450	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-MYTFBLFYSA-N	No	6.2	400.334	0
126968545	norgestrel			C21H28O2	CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	WWYNJERNGUHSAO-YHKGGNDHSA-N	No	3.3	312.209	0
126963444	actinomycin D			C62H86N12O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	RJURFGZVJUQBHK-VGMHSMFJSA-N	No	3.8	1254.628	0
126970006	Lutein			C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-HSHXSFEOSA-N	No	11	568.428	0
126968951	Ximelagatran			C24H35N5O5	CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N	ZXIBCJHYVWYIKI-YMBRHYMPSA-N	No	2.2	473.264	0
126969195	FUSARENON X			C17H22O8	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO	XGCUCFKWVIWWNW-WLJLIAHASA-N	No	-1.1	354.131	0
126963437	Myelin Oligodendrocyte Glycoprotein (35-55)			C57H76N19O18	CC(C)C(C(=O)NC(C(C)C)C(=O)N[CH]C(=O)N[CH]C(=O)N[CH]C(=O)N[CH]C(=O)N[CH]C(=O)NCC(=O)NC(CCCCN)C(=O)O)NC(=O)[CH]NC(=O)[CH]NC(=O)[CH]NC(=O)C1CCCN1C(=O)[CH]NC(=O)[CH]NC(=O)[CH]NC(=O)C(CC2=CNC3=CC=CC=C32)NC	FDTAHYCEBONMQS-AKWWJSSDSA-N	No	-7.6	1314.562	0
126843213	Insulin aspart			C256H381N65O79S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC8=CC=C(C=C8)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC9=CNC=N9)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	WEDIKSVWBUKTRA-UHFFFAOYSA-N	No	-14.3	5823.619	0
126968516	25-HYDROXYVITAMIN D2			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-NLAOAMEXSA-N	No	6	412.334	0
126968461	Glycoursodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-JAADFPRLSA-N	No	4.3	449.314	0
126957225	estrone sulfate, potassium salt			C18H22KO5S	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.[K]	JFIBAFYJSLMYFH-UHFFFAOYSA-N	Yes	NA	389.083	0
126959676	Alginic acid, potassium salt			C12H18K2O13	C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O)O)O.[K].[K]	YCHQPTOVJXJIPO-RGIVMRJLSA-N	Yes	NA	448.002	0
126968472	beclomethasone			C22H29ClO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C	NBMKJKDGKREAPL-RQBWLJLBSA-N	No	2.2	408.17	0
126963478	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-DRVUCALVSA-N	No	2.5	384.178	0
126968766	76690-94-3			C22H22O9	CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O	PBTXSZZKPHBHMA-NSRFXFQGSA-N	No	1.7	430.126	0
126961564	NSC122819			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-DBIXNIALSA-N	No	1.2	656.156	0
126969097	josamycin			C42H69NO15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	XJSFLOJWULLJQS-QVGPRFTBSA-N	No	2.9	827.467	0
126968957	17|A-Hydroxypregnenolone			C21H32O3	CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	JERGUCIJOXJXHF-SVJOQABFSA-N	No	3.1	332.235	0
126963567	Phytin			C6H6Ca6Mg6O24P6	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Ca].[Ca].[Ca].[Ca].[Ca].[Ca]	BBOWXOXQJMNGHR-UHFFFAOYSA-B	Yes	NA	1031.453	0
126968828	RETRORSINE			C18H25NO6	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C	BCJMNZRQJAVDLD-ZKRNXSKHSA-N	No	0.6	351.168	0
126969152	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-STBKWZONSA-N	No	3.1	836.525	0
126969212	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-YEVXOFILSA-N	No	3.8	809.448	0
126963629	ISOMALTOSE			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-IHYXPCHKSA-N	No	-4.7	342.116	0
126968501	Methylprednisolone acetate			C24H32O6	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O	PLBHSZGDDKCEHR-FMISZETNSA-N	No	2.7	416.22	0
126963722	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-PYBPNUNASA-N	No	7.3	628.304	0
126968498	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-IOYXQVQASA-N	No	4.2	834.545	0
126969512	Protopanaxadiol			C30H52O3	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C	PYXFVCFISTUSOO-JPSMCUKQSA-N	No	7.2	460.392	0
126969738	Bruceine D			C20H26O9	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O	JBDMZGKDLMGOFR-XVWKGPKBSA-N	No	-2.4	410.158	0
126968937	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-CKXKDOOASA-N	No	1.3	784.461	0
126843096	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-QIOYICSBSA-N	No	1	915.519	0
126969026	137056-72-5			C32H56N2O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C	HIHOWBSBBDRPDW-SGBHDMEESA-N	No	9	500.434	0
126843207	M-17055			C17H15ClKN2O5S	CC1=CC=CC=C1C(=O)N2CCC(=NOS(=O)(=O)O)C3=C2C=C(C=C3)Cl.[K]	VNWHHEYCKWZIKQ-HVENRQQKSA-N	Yes	NA	433.003	0
126969108	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-OXBNEKBUSA-N	No	3.6	868.566	0
126968801	Betamethasone 17-valerate			C27H37FO6	CCCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CO	SNHRLVCMMWUAJD-RMEPEHPMSA-N	No	3.6	476.257	0
126969251	Oleoyl coenzyme A			C39H68N7O17P3S	CCCCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	XDUHQPOXLUAVEE-PQEKBTHGSA-N	No	1.8	1031.361	0
126960137	Cinnamic acid, potassium salt			C9H8KO2	C1=CC=C(C=C1)C=CC(=O)O.[K]	HCFOYBNXMYSROO-UHDJGPCESA-N	Yes	NA	187.016	0
126968644	2-N-[4-(1-Azitrifluoroethyl)benzoyl]-1,3-bis-(D-mannos-4-yloxy)-2-propylamine			C24H32F3N3O13	C1=CC(=CC=C1C(=O)NC(COC2C(OC(C(C2O)O)O)CO)COC3C(OC(C(C3O)O)O)CO)C4(N=N4)C(F)(F)F	NPJHSWNPVIJJGQ-KDERQIMRSA-N	No	-3.4	627.189	0
126969610	Praeruptorin A			C21H22O7	CC=C(C)C(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	XGPBRZDOJDLKOT-MOPGFXCFSA-N	No	3.1	386.137	0
126963541	Bilobalide			C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-DXBFUFJTSA-N	No	-0.3	326.1	0
126963613	maltotriose			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-GPWKLSJVSA-N	No	-6.9	504.169	0
126970626	3alpha,7beta-Dihydroxy-5beta-cholane-24-sulfonate			C24H41O5S-	CC(CCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	XTAHWZGDBTVOMU-KUKNGQAMSA-M	No	4.6	441.267	-1
126968532	3'-p-Hydroxy Paclitaxel			C47H51NO15	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=C(C=C5)O)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	XKSMHFPSILYEIA-WPIAKSLJSA-N	No	2.1	869.326	0
126963435	3-Formyl-Rifamycin			C38H47NO13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=O)O)O)C	BBNQHOMJRFAQBN-GPRWDUSJSA-N	No	4.9	725.305	0
126968643	21-Desacetyl Deflazacort			C23H29NO5	CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)CO	KENSGCYKTRNIST-HFIHKHIKSA-N	No	1.4	399.205	0
126968705	(8S,9S,10R,13S,14S,17S)-17-((R)-2-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol			C27H46O2	CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	MCKLJFJEQRYRQT-WZVXFAFFSA-N	No	6.9	402.35	0
126963418	GANAXOLONE			C22H36O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C	PGTVWKLGGCQMBR-QJGYOZDHSA-N	No	5	332.272	0
126970165	Bruceine E			C20H28O9	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O	ZBXITHPYBBXZRG-BWPIKTDJSA-N	No	-2.8	412.173	0
126968812	Cellopentaose			C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O	FTNIPWXXIGNQQF-KAKNAEEISA-N	No	-11.2	828.275	0
126843176	OP-2507			C25H41NO4	CCCC1CCC(CC1)C(C=CC2C(CC3C2CC(=N3)CCCCC(=O)OC)O)O	UQEOPLABKYFAJH-FUTKHSLVSA-N	No	3.6	419.304	0
126969033	Citreoviridin			C23H30O6	CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O	JLSVDPQAIKFBTO-DZWOVHDNSA-N	No	2.6	402.204	0
126961192	Thio-NAD			C21H26N7O13P2S-	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=S)N	UQYPZLRUJKCREN-NNYOXOHSSA-M	No	-5.5	678.078	-1
126969197	Androst-4-en-3-one,6,17-dihydroxy-, (6b,17b)-			C19H28O3	CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O	XSEGWEUVSZRCBC-FACCNTAYSA-N	No	2	304.204	0
126968473	10-Desacetyl Paclitaxel			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-NZTMKPHQSA-N	No	1.9	811.32	0
126969142	Succinoadenosine			C14H17N5O8	C1=NC2=C(C(=N1)NC(CC(=O)O)C(=O)O)N=CN2C3C(C(C(O3)CO)O)O	VKGZCEJTCKHMRL-PRWBTVLESA-N	No	-0.7	383.108	0
126968493	Captopril disulfide			C18H28N2O6S2	CC(CSSCC(C)C(=O)N1CCCC1C(=O)O)C(=O)N2CCCC2C(=O)O	ZWKRXBCJAUKDCI-SYQHCUMBSA-N	No	1.1	432.139	0
126968615	7alpha,12alpha-Dihydroxycholest-4-en-3-one			C27H44O3	CC(C)CCCC(C)C1CCC2C1(C(CC3C2C(CC4=CC(=O)CCC34C)O)O)C	UQPYXHJTHPHOMM-CLVIZRMKSA-N	No	6	416.329	0
126968645	Spiramycin I			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-FFMGUPHPSA-N	No	2.1	842.514	0
126968444	57-61-4			C19H30O3	CC12CCC(CC1CCC3C2C(CC4(C3CCC4=O)C)O)O	PIXFHVWJOVNKQK-DZYBXWNWSA-N	No	2.5	306.219	0
126968862	Ibuprofen Acyl-beta-D-glucuronide			C19H26O8	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O	ABOLXXZAJIAUGR-UHDGSPOUSA-N	No	2	382.163	0
126962000	glutaryl-CoA			C26H38N7O19P3S-4	CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O)O	SYKWLIJQEHRDNH-CKRMAKSASA-J	No	-6.1	877.116	-4
126968846	Eleutheroside E			C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-AODSABMVSA-N	No	-1.4	742.268	0
126969014	Tildipirosin			C41H71N3O8	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CCCCC3)C)C)CN4CCCCC4	HNDXPZPJZGTJLJ-FDGBFVSVSA-N	No	4.3	733.524	0
126969783	Eupalinolide B			C24H30O9	CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2	HPWMABTYJYZFLK-FNAHDJPLSA-N	No	1.2	462.189	0
126969149	54022-49-0			C46H54N4O10	CCC12CN3CCC4=C(C(CC(C3)C1O2)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41	GLDSBTCHEGZWCV-HWTBFOPDSA-N	No	2.8	822.384	0
126962001	succinyl-CoA			C25H36N7O19P3S-4	CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O	VNOYUJKHFWYWIR-ITIYDSSPSA-J	No	-6.5	863.1	-4
126969350	14907-98-3			C26H32O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	ZZZYHIMVKOHVIH-YDTQOQRTSA-N	No	0.9	520.194	0
126968925	Quinidine N-oxide			C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[N+]3(CC4C=C)[O-])O	WVDIZKMXQMCCAA-LJFXZZIJSA-N	No	2.9	340.179	0
126843425	Glucagon thg			C160H228N48O55S	CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC7=CN=CN7)NC8=C(C=C(C=C8[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	RSMLUCBRACMACF-FPMGPJMOSA-N	No	-10.3	3734.627	0
126969105	HALOBETASOL PROPIONATE			C25H31ClF2O5	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl	BDSYKGHYMJNPAB-FXVXAXTKSA-N	No	3.7	484.183	0
126968958	Benzyl D-Glucopyranoside			C13H18O6	C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O	GKHCBYYBLTXYEV-IJTJVXSJSA-N	No	-0.7	270.11	0
126969455	amiprilose			C14H28ClNO6	CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C.Cl	RJNRORZRFGUAKL-LQKSNGRVSA-N	Yes	NA	341.161	0
126968860	72967-59-0			C18H19ClN2O11S	C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)S(=O)(=O)N)Cl	RNVHHPUYELVHRE-XGGUQGQVSA-N	No	0.2	506.04	0
126969094	O-Desmethyl Quinine			C19H22N2O2	C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O	VJFMSYZSFUWQPZ-OXXQIHPFSA-N	No	2.6	310.168	0
126969160	2-Acetamido-2-deoxy-4-O-(beta-D-mannopyranosyl)-D-glucose			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O	KFEUJDWYNGMDBV-KDVPOZGFSA-N	No	-4.7	383.143	0
126963631	Xylobiose			C10H18O9	C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O	LGQKSQQRKHFMLI-BRLFSBPNSA-N	No	-4	282.095	0
126970667	1629249-33-7			C29H38ClN5O2	CC1=CC(=NN1C2=CC=CC(=C2)C(CC(=O)O)CN3CCC(C3)CCC4=NC5=C(CCCN5)C=C4)C.Cl	GCZLVFRSWWTRPH-YSCHMLPRSA-N	Yes	NA	523.271	0
126969157	Anhydroerythromycin A			C37H65NO12	CCC1C2(C(C(C3(O2)C(CC(O3)(C(C(C(C(C(=O)O1)C)OC4CC(C(C(O4)C)O)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)C)C)C)O)C	YKAVHPRGGAUFDN-UZJNJAHCSA-N	No	3.2	715.451	0
126970094	27-Norcholest-5-en-3-ol, 25-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-, (3beta)-			C33H48N4O4	CC(CCCC(C)N(C)C1=CC=C(C2=NON=C12)[N+](=O)[O-])C3CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C	RMGLSQAGXRZCPZ-IBJICMDFSA-N	No	8.2	564.368	0
126970118	(8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-((R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol			C27H39F7O	CC(CCCC(C(F)(F)F)(C(F)(F)F)F)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C	DUAIJEYNEJQOCE-SFWLWZMESA-N	No	9.3	512.289	0
126843390	Deacetyl salmon endorphin			C158H253N41O41S	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(CC3=CN=CN3)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCCN5C(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CC6=CC=CC=C6)NC(=O)CNC(=O)CNC(=O)C(CC7=CC=C(C=C7)O)N	IYEZYARISDJHIW-XHKVZSPESA-N	No	-8.8	3413.873	0
126969053	Pregna-1,4-diene-3,20-dione,9-fluoro-11,17,21-trihydroxy-, (11b)-			C21H27FO5	CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O	WAIJIHDWAKJCBX-HAPGGHTFSA-N	No	1.5	378.184	0
127243400	Tildipirosin			C41H71N3O8	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CCCCC3)C)C)CN4CCCCC4	HNDXPZPJZGTJLJ-YRTIUIIPSA-N	No	4.3	733.524	0
127258931	Rebaudioside D			C50H80O28	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O	RPYRMTHVSUWHSV-FXDZHNGDSA-N	No	-4.4	1128.484	0
127256228	AKOS030530358			C31H46O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O	AQFATIOBERWBDY-FKVHSRAISA-N	No	0.8	770.213	0
127255934	AKOS030528258			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	RYHDIBJJJRNDSX-JKOCBAHOSA-N	No	-2	1220.619	0
127053506	Prajmalium			C23H33N2O2+	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O	UAUHEPXILIZYCU-CVIIYMLWSA-N	No	2.7	369.254	1
127021099	Prajmalium bitartrate			C27H38N2O8	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O.C(C(C(=O)[O-])O)(C(=O)O)O	VZAUGYDMVQSQAO-BAYLNNJJSA-M	Yes	NA	518.263	0
127258880	Corilagin			C27H22O18	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O	TUSDEZXZIZRFGC-WADXKLOKSA-N	No	0.1	634.081	0
127029348	CHEMBL3769578			C16H22O5	CC(C)(C)C1=CC=C(C=C1)CCC(CC(=O)O)(C(=O)O)O	QNFWRHKLBLSSPB-MRXNPFEDSA-N	No	2.5	294.147	0
127256197	Neogambogic acid			C38H46O9	CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)O)C)C	BLDWFKHVHHINGR-USTPBOFMSA-N	No	6.3	646.314	0
127256314	AKOS030531191			C32H44O9	CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C	YCXUCEXEMJPDRZ-BMGOZAEQSA-N	No	2.6	572.299	0
127263191	AKOS030627064			C38H60O17	CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)O)O)O)O	CANAPGLEBDTCAF-VJXRJOCQSA-N	No	-0.7	788.383	0
129009869	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-RDAPPBCGSA-N	No	3.1	298.178	0
129010043	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-DZTHUXFRSA-N	No	-1	480.163	0
129009974	cyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-ONJQHLSTSA-N	No	7.5	1201.841	0
129318280	Ipratropium bromide monohydrate			C20H32BrNO4	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]	KEWHKYJURDBRMN-IUZMIPGZSA-M	Yes	NA	429.151	0
129010310	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-BEYIWRGMSA-N	No	7.4	396.339	0
129010026	Gadopentetic acid			C14H23GdN3O10	C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Gd]	VKGCSBOEONLHPT-UHFFFAOYSA-N	Yes	NA	551.062	0
129317899	actinomycin D			C62H86N12O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	RJURFGZVJUQBHK-BAWIOFOGSA-N	No	3.8	1254.628	0
129316177	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-RYVHXNAXSA-N	No	-3.9	1228.572	0
129316905	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-YRVFDYATSA-N	No	2.7	507.262	0
129010427	Amoxicillin sodium			C16H18N3NaO5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)[O-])C.[Na+]	BYHDFCISJXIVBV-WNVRCIHTSA-M	Yes	NA	387.086	0
129009998	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-XPZXLBDFSA-N	No	2.5	430.236	0
129009934	vinblastine			C46H58N4O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	JXLYSJRDGCGARV-HAVDPRAOSA-N	No	3.7	810.42	0
129317586	Saxagliptin			C18H25N3O2	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	QGJUIPDUBHWZPV-DPTQOSIKSA-N	No	0.7	315.195	0
129010024	acarbose			C25H43NO18	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	XUFXOAAUWZOOIT-PCKYEMPFSA-N	No	-8.5	645.248	0
129316828	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-BKIYQUKPSA-N	No	0.1	364.189	0
129010000	artemisinin			C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-KNAQKBOSSA-N	No	2.8	282.147	0
129317852	Saxagliptin			C18H25N3O2	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	QGJUIPDUBHWZPV-GDUHWLJNSA-N	No	0.7	315.195	0
129009964	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-JDMGOBCSSA-N	No	4.2	834.545	0
129317882	DAUNORUBICIN HYDROCHLORIDE			C27H30ClNO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl	GUGHGUXZJWAIAS-KNRITFDJSA-N	Yes	NA	563.156	0
129010088	Bilobalide			C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-IHLOTJOASA-N	No	-0.3	326.1	0
129010007	hesperidin			C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-REDIAKJPSA-N	No	-1.1	610.19	0
129009859	GADOTERIDOL			C17H32GdN4O7	CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O.[Gd]	ZGFNGGUWNROSAD-UHFFFAOYSA-N	Yes	NA	562.151	0
129009911	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-PNDUOAGUSA-N	No	2.5	384.178	0
129316870	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-WZWXTHJGSA-N	No	-0.4	424.137	0
129009913	clindamycin			C18H33ClN2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	KDLRVYVGXIQJDK-NQQGAZBYSA-N	No	2.2	424.18	0
129316837	Geniposide			C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-YFAICUPXSA-N	No	-2.3	388.137	0
129316822	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-QYDFAZIYSA-N	No	1.3	784.461	0
129010061	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-ZOYSHEHLSA-N	No	2	560.273	0
129010073	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-DJCNAJSISA-N	No	-0.4	424.137	0
129012189	bafilomycin A1			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-DYKYWCSGSA-N	No	6	622.408	0
129216848	DU 21220			C17H22ClNO3	CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.Cl	IDLSITKDRVDKRV-UQICWFIISA-N	Yes	NA	323.129	0
129010915	S-Iopamidol sodium			C17H22I3N3NaO8+	CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O.[Na+]	CZIOBNMVDUXGKZ-RGMNGODLSA-N	Yes	NA	799.844	1
129010093	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-OHQIONLKSA-N	No	-0.5	580.179	0
129012199	UNII-5313W10MYT			C149H234N40O47S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(CO)C(=O)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)N	WSEVKKHALHSUMB-RYVRVIGHSA-N	No	-16.7	3368.69	0
129317875	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-XHZXEJMESA-N	No	2	560.273	0
129317526	carbenoxolone			C34H50O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	OBZHEBDUNPOCJG-HIVTUUDOSA-N	No	6.4	570.356	0
129009948	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-DKQCQWADSA-N	No	1.2	656.156	0
129317863	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-UWSQUGIJSA-N	No	-1.3	665.305	0
129010435	SOFOSBUVIR			C22H29FN3O9P	CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3	TTZHDVOVKQGIBA-IECBXEDQSA-N	No	1	529.163	0
129317578	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-RVBFJZMGSA-N	No	2.5	384.178	0
129318660	Strychnine N-Oxide Hydrochloride			C21H23ClN2O3	C1C[N+]2(CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75)[O-].Cl	YANIMAIEOPEFTG-VDNBKSCSSA-N	Yes	NA	386.14	0
129010033	DEXAMETHASONE ACETATE			C24H31FO6	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C	AKUJBENLRBOFTD-OLDSRXINSA-N	No	2.8	434.21	0
129317603	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-ZCMURVHWSA-N	No	-1.2	804.378	0
129009946	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-LRGOXBFPSA-N	No	3.6	868.566	0
129011085	dihydrotestosterone diglucuronide			C31H46O14	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC5C(C(C(C(O5)C(=O)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C	HCBFNYJWBTZVOD-ZLLOFXDPSA-N	No	1.1	642.289	0
129316829	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-QJYRDPBJSA-N	No	-1	480.163	0
129317581	Altrenogest			C21H26O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(CC=C)O	VWAUPFMBXBWEQY-MXEMCNAFSA-N	No	2.8	310.193	0
129318236	Buprenorphine 3-beta-D-Glucuronide			C35H49NO10	CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC7C(C(C(C(O7)C(=O)O)O)O)O)O4)CC8CC8)OC)O	CZULHKGIAJASAA-TZOTYXDRSA-N	No	1.1	643.336	0
129009973	Saxagliptin			C18H25N3O2	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	QGJUIPDUBHWZPV-BBIKMUCQSA-N	No	0.7	315.195	0
129317876	Flugestone			C21H29FO4	CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O	OFSXGKOMEGSTSE-BBQHHVJPSA-N	No	1.8	364.205	0
129317883	DANOPREVIR			C35H46FN5O9S	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6	ZVTDLPBHTSMEJZ-FZRCRRBXSA-N	No	3.3	731.3	0
129316868	Catalpol			C15H22O10	C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O	LHDWRKICQLTVDL-AOOKONQDSA-N	No	-3.2	362.121	0
129316869	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-VRUCDQLASA-N	No	0.6	408.142	0
129317859	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-HUMFOWAFSA-N	No	3.8	809.448	0
129317597	DEACETYLTAXOL			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-BDUDMYRDSA-N	No	1.9	811.32	0
129010100	Astragaloside A			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-LIUCSYQYSA-N	No	1.3	784.461	0
129317846	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-UITOJQKMSA-N	No	5.6	1029.602	0
129316877	alpha-Spinasterol			C29H48O	CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	JZVFJDZBLUFKCA-RKNDNHJLSA-N	No	8.3	412.371	0
129012200	PEPTIDE T			C35H55N9O16	CC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(C)N)O	IWHCAJPPWOMXNW-GBJHXVHASA-N	No	-8.6	857.377	0
129319308	Carbetocin acetate			C47H73N11O14S	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(=O)O	AWSBRHKQUFVWPU-AJDWMHSWSA-N	Yes	NA	1047.506	0
129010944	SQ 26538			C21H34O4	CCCCCC(C=CC1C2CCC(C1CC=CCCCC(=O)O)O2)O	IWSCITFBDCQRGG-OMFCSLQFSA-N	No	4.1	350.246	0
129316852	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-WFKLAPDQSA-N	No	-0.4	540.184	0
129316835	Oxymatrine			C15H24N2O2	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]	XVPBINOPNYFXID-GCUFMQDNSA-N	No	1	264.184	0
129316841	Protopanaxadiol			C30H52O3	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C	PYXFVCFISTUSOO-AGOYVSPASA-N	No	7.2	460.392	0
129317110	2-Hydroxy-1,8-cineole			C10H18O2	CC1(C2CCC(O1)(C(C2)O)C)C	YVCUGZBVCHODNB-KTOWXAHTSA-N	No	1.2	170.131	0
129010096	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-QVKMGZASSA-N	No	0.1	364.189	0
129317113	Wilforlide A			C30H46O3	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C	HHQJBWYXBWOFJY-VYXRQJSZSA-N	No	6.9	454.345	0
129010022	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-RNZHFBRZSA-N	No	3.8	809.448	0
129316657	Tenacigenin B			C21H32O5	CC(=O)C1CCC23C1(C(C(C4C2(O3)CCC5C4(CCC(C5)O)C)O)O)C	FWXVLSDGEDMLQU-IGWZKBGLSA-N	No	0.9	364.225	0
129316854	bufalin			C24H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	QEEBRPGZBVVINN-RPKIDWQFSA-N	No	3.2	386.246	0
129316806	alpha-Hederin			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-JAVOQYPHSA-N	No	3.6	750.455	0
129316840	20-HYDROXYECDYSONE			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-ZFVNWBQFSA-N	No	0.5	480.309	0
129316834	Daucosterol			C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-AXXGBSSCSA-N	No	7.7	576.439	0
129317898	ALGESTONE ACETOPHENIDE			C29H36O4	CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6	AHBKIEXBQNRDNL-KFNSJQBCSA-N	No	4.6	448.261	0
129320372	nerylneryl diphosphate			C20H33O7P2-3	CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C)C)C)C	OINNEUNVOZHBOX-XBQSVVNOSA-K	No	4.2	447.17	-3
129318289	Prajmalium bitartrate			C27H38N2O8	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O.C(C(C(=O)[O-])O)(C(=O)O)O	VZAUGYDMVQSQAO-OJEXMCCESA-M	Yes	NA	518.263	0
129316844	Ginsenoside Rh2			C36H62O8	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C	CKUVNOCSBYYHIS-ABACPQCKSA-N	No	5.6	622.444	0
129010912	22-Trp-somatostatin 28			C137H207N41O39S3	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C7CCCN7C(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)N)C(=O)O)CO)C(C)O)CC8=CC=CC=C8)O	GGYTXJNZMFRSLX-OLZXUOIGSA-N	No	-15.2	3147.467	0
129317182	OLEANDRIN			C32H48O9	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O	JLPDBLFIVFSOCC-FZHAFNAYSA-N	No	2.4	576.33	0
129010507	AM 103			C36H39N3NaO4S	CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=N3)CC4=CC=C(C=C4)C5=CN=C(C=C5)OC)CC(C)(C)C(=O)O.[Na]	VANSVYMYESBUFV-UHFFFAOYSA-N	Yes	NA	632.256	0
129316819	Conophylline			C44H50N4O10	CCC12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=C5C=C7C(=C6)NC8=C(CC9(C1C(O1)CN1C9C78CC1)CC)C(=O)OC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC	QZRIMAMDGWAHPQ-LRSWLRLLSA-N	No	3.7	794.353	0
129316856	Cynarin			C25H24O12	C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O	YDDUMTOHNYZQPO-HNVAYXLOSA-N	No	1.5	516.127	0
129009963	CABAZITAXEL			C45H57NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-VCPXPHFHSA-N	No	2.7	835.378	0
129010030	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-GJOKDQRHSA-N	No	3.9	466.176	0
129317254	NA			C15H24O	CC1(CC2C1CCC3(C(O3)CCC2=C)C)C	NVEQFIOZRFFVFW-OCLBVPJSSA-N	No	3.6	220.183	0
129316872	Vindoline			C25H32N2O6	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C	CXBGOBGJHGGWIE-VJAGLATISA-N	No	1.3	456.226	0
129010905	(Pro)3 aii			C65H92N16O15	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C5CCCN5C(=O)C6CCCN6C(=O)C7CCCN7	XBZYWRAAKBCWSV-DJQQXEBLSA-N	No	-1.2	1336.693	0
129317148	NODOSIN			C20H26O6	CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C	WZYJEEIAFBHYJS-XMYUFSDBSA-N	No	1.5	362.173	0
129316901	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-DGFFPEHOSA-N	No	-0.1	631.299	0
129010398	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-OUCRHZDPSA-N	No	3.9	466.176	0
129317304	Burchellin			C20H20O5	CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4	SOLJFAQVSWXZEQ-BBKQXDTISA-N	No	3.8	340.131	0
129317881	Deforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-ZBEZPCDWSA-N	No	5.9	989.563	0
129316543	Deoxycalyciphylline B			C22H31NO2	CC1CN2C3C(CCC4C3=CCC4)C5(C6(C2C1CC6)CCC(=O)O5)C	NGQSEZXJVMCXSC-AAYWQEGDSA-N	No	3.5	341.235	0
129316897	Agnuside			C22H26O11	C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O	GLACGTLACKLUJX-GNSAKRBSSA-N	No	-1.1	466.148	0
129360229	Flumolol			C17H26FNO4	CCOC(=O)CCC1=CC(=C(C=C1)OCC(CNC(C)C)O)F	AXFBWQJYWRDHOP-AWEZNQCLSA-N	No	2.2	327.185	0
129316878	Diosbulbin B			C19H20O6	CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6	QEANLIISUSNNDX-UGFZNWGVSA-N	No	1.9	344.126	0
129316864	Pseudolaric acid B			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-JVPLZENUSA-N	No	2.3	432.178	0
129317868	Lubiprostone			C20H32F2O5	CCCCC(C1(CCC2C(O1)CC(=O)C2CCCCCCC(=O)O)O)(F)F	WGFOBBZOWHGYQH-SSLKIBTCSA-N	No	4	390.222	0
129009989	HALOBETASOL PROPIONATE			C25H31ClF2O5	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl	BDSYKGHYMJNPAB-MUYQOBDSSA-N	No	3.7	484.183	0
129364810	HALOBETASOL PROPIONATE			C25H31ClF2O5	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl	BDSYKGHYMJNPAB-LNWOGWPKSA-N	No	3.7	484.183	0
129010090	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-VTPWKYHPSA-N	No	0.6	408.142	0
129010506	LY2510924			C62H88N14O10	CC(C)NCCCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)C(=O)NC(CCCCNC(C)C)C(=O)N)CC4=CC5=CC=CC=C5C=C4)CCCN=C(N)N	IJHWVENTEFSNBC-OFPUNPKKSA-N	No	3	1188.681	0
129316902	Astragaloside III			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C	FVFSMBDVZVUETN-QYDFAZIYSA-N	No	1.3	784.461	0
129316925	Koumine			C20H22N2O	CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C	VTLYEMHGPMGUOT-DVFDTYGZSA-N	No	2.5	306.173	0
129316898	Echinocystic acid			C30H48O4	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C	YKOPWPOFWMYZJZ-SZQFEIOLSA-N	No	6.9	472.355	0
129316846	timosaponin AIII			C39H64O13	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1	MMTWXUQMLQGAPC-NLOUOZIGSA-N	No	3.3	740.435	0
129316889	Oxysophocarpine			C15H22N2O2	C1CC2CN3C(CC=CC3=O)C4C2[N+](C1)(CCC4)[O-]	QMGGMESMCJCABO-GCUFMQDNSA-N	No	1.2	262.168	0
129317287	Gracillin			C45H72O17	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	YQEMAEKYNNOCBY-QPRMHBJISA-N	No	1.4	884.477	0
129316855	Isochlorogenic acid b			C25H24O12	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O	UFCLZKMFXSILNL-VCFKWBLOSA-N	No	1.5	516.127	0
129316893	Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O	LATYEZNGPQKAIK-DZHDCBIUSA-N	No	0.7	584.189	0
129316830	Sodium aescinate			C54H84NaO23+	CC(C(C)OC(=O)C)C(=O)OCC12C3CC(C(C1O)OC2CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)(C)C.[Na+]	OJTQULAMLNBGOY-GAAMZAIESA-N	Yes	NA	1123.53	1
129011826	Atriopeptin 21			C83H137N29O30S2	CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)N	KLIMXKVHYARVTJ-ZSLGIGMFSA-N	No	-14.1	2083.953	0
129316887	Peimisine			C27H41NO3	CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	KYELXPJVGNZIGC-FSQVJESRSA-N	No	2.7	427.309	0
129316926	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-JUUGVAIGSA-N	No	1.8	322.168	0
129317142	Catalposide			C22H26O12	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O	UXSACQOOWZMGSE-GJHRKFGTSA-N	No	-1.3	482.142	0
129317001	Echitamine			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-RFPJHEQCSA-N	No	0.7	385.213	1
129316758	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-RFFONFJBSA-N	No	-1.4	440.132	0
129317190	Thevetin B			C42H66O18	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	GZVMBXDQUQRICT-UHIWKBJUSA-N	No	-1.6	858.425	0
129316909	Actein			C37H56O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	NEWMWGLPJQHSSQ-FGMBKKRQSA-N	No	3.3	676.382	0
129011819	8-Gly-salmon calcitonin			C142H234N44O48S2	CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CO)N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)N)C(C)O)CO	JCBPICHZRVLOBE-YAQYVXRSSA-N	No	-18	3388.67	0
129317386	2'-O-Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)OC(=O)C7=CC=CC=C7)O	LYPYOTHXDUDQAL-UHFFFAOYSA-N	No	1.2	584.189	0
129316646	Vincosamide			C26H30N2O8	C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4	LBRPLJCNRZUXLS-MQDJLPHYSA-N	No	0.4	498.2	0
129317836	R1479			C9H12N6O5	C1=CN(C(=O)N=C1N)C2C(C(C(O2)(CO)N=[N+]=[N-])O)O	ODLGMSQBFONGNG-UHFFFAOYSA-N	No	-1.8	284.087	0
129316927	Humantenmine			C19H22N2O3	CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC	BIGABVPVCRHEES-AZCNHSMJSA-N	No	1.3	326.163	0
129010921	2-Phe-4-nle-acth (1-38)			C199H301N55O56	CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)N8CCCC8C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC9=CC=CC=C9)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N	PCYUTLZPBZXDEB-GKCSBGFMSA-N	No	-19.9	4359.246	0
129317940	AZD6738			C20H24N6O2S	CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4	OHUHVTCQTUDPIJ-GFVSTMSQSA-N	No	2.6	412.168	0
129901207	methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate			C43H54N8O6	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3CCC(CC3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C7=CC=CC=C7)NC(=O)OC)NC(=O)OC	SASAMODJLMAVOB-UEMOGSRQSA-N	No	5.5	778.417	0
129906453	[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]oxy-phosphoryl] phosphono hydrogen phosphate			C9H15N2O13P3	CC1=CN(C(=O)NC1=O)C2CCC(O2)OP(=O)(O)OP(=O)(O)OP(=O)(O)O	GFSSFTXEFXWVPA-RNFRBKRXSA-N	No	-4.9	451.979	0
129902016	BPM and AVI			C22H32N7O10S2+	CC1C2C(C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(O)O)C(C)O.C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N	HKOHJSFZIMSRKD-NHTFUQJZSA-N	Yes	NA	618.165	1
129904051	Amoxicillin & Avibactam			C23H30N6O11S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N	UXYWMMUQSLSVJV-YWUHCJSESA-N	Yes	NA	630.141	0
129902180	BPM and CLA			C23H30N5O9S+	CC1C2C(C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(O)O)C(C)O.C1C2N(C1=O)C(C(=CCO)O2)C(=O)O	MWAHJRYYFMUXPN-NHTFUQJZSA-N	Yes	NA	552.176	1
129900716	MEM and AVI			C24H36N6O11S2	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O.C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N	WJWJMJBDSLCHGP-WJEFCNIMSA-N	Yes	NA	648.188	0
129903943	TBM and CLA			C24H30N4O9S	CC(C1C2C(=CC(N2C1=O)C(=O)O)SC3CN(C3)C4=NCCC4)O.C1C2N(C1=O)C(C(=CCO)O2)C(=O)O	KYJHTWANQPZJRX-UHFFFAOYSA-N	Yes	NA	550.173	0
129900534	methyl N-[(1S,2R)-2-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamate			C42H60N8O8	CCC(C(C(=O)N1CCCC1C2=NC=C(N2)C3CCC(CC3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(CC)OC)NC(=O)OC)NC(=O)OC)OC	ZRPIHWGMHXOFGL-SFHSUTLQSA-N	No	4.2	804.453	0
129655055	calcium dipicolinate trihydrate			C12H14CaN2O7	C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].O.O.O.[Ca+2]	MZJVQPORIUOOIT-UHFFFAOYSA-L	Yes	NA	338.043	0
25204	Barium chloride			BaCl2	[Cl-].[Cl-].[Ba+2]	WDIHJSXYQDMJHN-UHFFFAOYSA-L	Yes	NA	207.843	0
61424	Sodium molybdate	C15455		MoNa2O4	[O-][Mo](=O)(=O)[O-].[Na+].[Na+]	TVXXNOYZHKPKGW-UHFFFAOYSA-N	Yes	NA	207.865	0
24621	molybdate			MoO4-2	[O-][Mo](=O)(=O)[O-]	MEFBJEMVZONFCJ-UHFFFAOYSA-N	No	NA	161.885	-2
5311023	BIBP3226			C27H31N5O3	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O	KUWBXRGRMQZCSS-HSZRJFAPSA-N	No	2.5	473.243	0
45055378	Naloxone methyliodide			C20H24INO4	CI.C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	DNRDQDFJZUHVNJ-STHHAXOLSA-N	Yes	NA	469.075	0
6328	IODOMETHANE	C18448		CH3I	CI	INQOMBQAUSQDDS-UHFFFAOYSA-N	No	1.5	141.928	0
5284594	nalmefene	"C08027;D05111"		C21H25NO3	C=C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O	WJBLNOPPDWQMCH-MBPVOVBZSA-N	No	2.7	339.183	0
67742	Pentafluoropropionic anhydride			C6F10O3	C(=O)(C(C(F)(F)F)(F)F)OC(=O)C(C(F)(F)F)(F)F	XETRHNFRKCNWAJ-UHFFFAOYSA-N	No	3.5	309.969	0
13205	2,6-DIAMINOTOLUENE		HMDB0041801	C7H10N2	CC1=C(C=CC=C1N)N	RLYCRLGLCUXUPO-UHFFFAOYSA-N	No	0.9	122.084	0
6654	ALPHA-PINENE	C09880	"HMDB0006525;HMDB0035658"	C10H16	CC1=CCC2CC1C2(C)C	GRWFGVWFFZKLTI-UHFFFAOYSA-N	No	2.8	136.125	0
14896	BETA-PINENE	C09882	HMDB0036560	C10H16	CC1(C2CCC(=C)C1C2)C	WTARULDDTDQWMU-UHFFFAOYSA-N	No	3.1	136.125	0
26049	3-Carene		HMDB0035619	C10H16	CC1=CCC2C(C1)C2(C)C	BQOFWKZOCNGFEC-UHFFFAOYSA-N	No	2.8	136.125	0
105010	Methoxyfenozide	C18525		C22H28N2O3	CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C	QCAWEPFNJXQPAN-UHFFFAOYSA-N	No	4.6	368.21	0
439544	chitobiose	C01674	HMDB0062702	C16H28N2O11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O	CDOJPCSDOXYJJF-CBTAGEKQSA-N	No	-4.7	424.169	0
86429	Flufenacet	C18731		C14H13F4N3O2S	CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F	IANUJLZYFUDJIH-UHFFFAOYSA-N	No	3.6	363.066	0
904	acetanilide	C07565	HMDB0001250	C8H9NO	CC(=O)NC1=CC=CC=C1	FZERHIULMFGESH-UHFFFAOYSA-N	No	1.2	135.068	0
12594990	pyridinyl			C5H4N	C1=CC=N[C]=C1	FIULGFJIHJJXMT-UHFFFAOYSA-N	No	0.6	78.034	0
9253	CYCLOPENTANE			C5H10	C1CCCC1	RGSFGYAAUTVSQA-UHFFFAOYSA-N	No	3	70.078	0
35805	Levormeloxifene			C30H35NO3	CC1(C(C(C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5)C	XZEUAXYWNKYKPL-WDYNHAJCSA-N	No	6.2	457.262	0
1539	2-aminofluorene			C13H11N	C1C2=CC=CC=C2C3=C1C=C(C=C3)N	CFRFHWQYWJMEJN-UHFFFAOYSA-N	No	3.1	181.089	0
22817	1-Aminofluorene			C13H11N	C1C2=CC=CC=C2C3=C1C(=CC=C3)N	CYSPWCARDHRYJX-UHFFFAOYSA-N	No	3.2	181.089	0
1671	3-Methoxymorphinan			C17H23NO	COC1=CC2=C(CC3C4C2(CCCC4)CCN3)C=C1	ILNSWVUXAPSPEH-UHFFFAOYSA-N	No	3	257.178	0
5672	Vinorelbine base			C45H54N4O8	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	GBABOYUKABKIAF-UHFFFAOYSA-N	No	3.6	778.394	0
65954	Intoplicine			C21H24N4O	CC1=CN=C(C2=C1NC3=C2C4=C(C=C3)C=C(C=C4)O)NCCCN(C)C	QROONAIPJKQFMC-UHFFFAOYSA-N	No	4.3	348.195	0
25075943	Spantide			C75H108N20O13	CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(CCCN=C(N)N)N	SAPCBHPQLCZCDV-UHFFFAOYSA-N	No	0.6	1496.84	0
23676225	Equilin sodium sulfate	C13416		C18H19NaO5S	CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+]	QTTMOCOWZLSYSV-QWAPEVOJSA-M	Yes	NA	370.085	0
4123009	80724-20-5			C25H21N3O3S	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)N=C=S)C(=O)[O-]	OBYNJKLOYWCXEP-UHFFFAOYSA-N	No	5.1	443.13	0
235496	Hydroxysteroid	C02159		C19H32O2	CC12CCC3C(C1CC(C2)O)CCC4C3(CCC(C4)O)C	KVUXYQHEESDGIJ-UHFFFAOYSA-N	No	4.4	292.24	0
18182	Butanimidamide			C4H10N2	CCCC(=N)N	RXKUYBRRTKRGME-UHFFFAOYSA-N	No	0.1	86.084	0
7478	4-METHOXYBENZOIC ACID	C02519	HMDB0001101	C8H8O3	COC1=CC=C(C=C1)C(=O)O	ZEYHEAKUIGZSGI-UHFFFAOYSA-N	No	2	152.047	0
5281605	baicalein	C10023	HMDB0134890	C15H10O5	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O)O)O	FXNFHKRTJBSTCS-UHFFFAOYSA-N	No	1.7	270.053	0
2052	Tyrphostin 23			C10H6N2O2	C1=CC(=C(C=C1C=C(C#N)C#N)O)O	VTJXFTPMFYAJJU-UHFFFAOYSA-N	No	1.3	186.043	0
3082042	ANGIOTENSIN III	C15848	HMDB0001036	C46H66N12O9	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)N	QMMRCKSBBNJCMR-KMZPNFOHSA-N	No	-0.5	930.508	0
3002820	lanoconazole	D01092		C14H10ClN3S2	C1C(SC(=C(C#N)N2C=CN=C2)S1)C3=CC=CC=C3Cl	ZRTQSJFIDWNVJW-WYMLVPIESA-N	No	3.3	319	0
2378	bifonazole	D01775	HMDB0015583	C22H18N2	C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4	OCAPBUJLXMYKEJ-UHFFFAOYSA-N	No	4.8	310.147	0
3003141	Luliconazole	"C13478;D01980"		C14H9Cl2N3S2	C1C(SC(=C(C#N)N2C=CN=C2)S1)C3=C(C=C(C=C3)Cl)Cl	YTAOBBFIOAEMLL-REQDGWNSSA-N	No	4	352.961	0
6439091	FK-453			C23H25N3O2	C1CCN(C(C1)CCO)C(=O)C=CC2=C3C=CC=CN3N=C2C4=CC=CC=C4	OPLOPFHUHFGKMJ-JXOMPUQVSA-N	No	3.2	375.195	0
39912	(S)-(+)-Ibuprofen	D03715		C13H18O2	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	HEFNNWSXXWATRW-JTQLQIEISA-N	No	3.5	206.131	0
3335	fenbufen	D01344		C16H14O3	C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O	ZPAKPRAICRBAOD-UHFFFAOYSA-N	No	3.2	254.094	0
4044	mefenamic acid	"C02168;D00151"	HMDB0014922	C15H15NO2	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	HYYBABOKPJLUIN-UHFFFAOYSA-N	No	5.1	241.11	0
65866	Lercanidipine	D08111	HMDB0014669	C36H41N3O6	CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC	ZDXUKAKRHYTAKV-UHFFFAOYSA-N	No	6.9	611.3	0
157917	Lercanidipine hydrochloride	D01849		C36H42ClN3O6	CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl	WMFYOYKPJLRMJI-UHFFFAOYSA-N	Yes	NA	647.276	0
6917793	Montirelin	D02588		C17H24N6O4S	CC1C(=O)NC(CS1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N	RSHMQGIMHQPMEB-IXOXFDKPSA-N	No	-1.7	408.158	0
126010	Cnk 6004			C17H23N5O5S	CC1C(=O)NC(CS1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)O	BWBSSERHKZVUKK-UHFFFAOYSA-N	No	-1	409.142	0
56841998	EPOCH protocol			C130H158Cl2N7O41P	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C.C1CNP(=O)(OC1)N(CCCl)CCCl	SGQFWAXIZQKBSE-CLMURDHLSA-N	Yes	NA	2574.964	0
1388	1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine	C04599		C12H15N	CN1CCC(=CC1)C2=CC=CC=C2	PLRACCBDVIHHLZ-UHFFFAOYSA-N	No	2.7	173.12	0
11379	2-AMINOQUINOLINE		HMDB0034175	C9H8N2	C1=CC=C2C(=C1)C=CC(=N2)N	GCMNJUJAKQGROZ-UHFFFAOYSA-N	No	1.9	144.069	0
6435068	FENPROSTALENE			C23H30O6	COC(=O)CCC=C=CCC1C(CC(C1C=CC(COC2=CC=CC=C2)O)O)O	BYNHBQROLKAEDQ-PASQQFGNSA-N	No	1.6	402.204	0
135398742	valacyclovir	D08664	HMDB0014716	C13H20N6O4	CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N	HDOVUKNUBWVHOX-QMMMGPOBSA-N	No	-0.9	324.155	0
14598431	DCFH			C20H12Cl2O5	C1=CC=C(C(=C1)C2C3=CC(=C(C=C3OC4=CC(=C(C=C24)Cl)O)O)Cl)C(=O)O	XDFNWJDGWJVGGN-UHFFFAOYSA-N	No	5	402.006	0
6917967	OP-2507			C25H41NO4	CCCC1CCC(CC1)C(C=CC2C(CC3C2CC(=N3)CCCCC(=O)OC)O)O	UQEOPLABKYFAJH-FPNSLHOUSA-N	No	3.6	419.304	0
9872740	L-692,585			C32H37N7O3	CC(CNC(C)(C)CC(=O)NC1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)O	AYBCFPXLXOLPIZ-JIPXPUAJSA-N	No	3.8	567.296	0
5489120	Noroxycodone		HMDB0041960	C17H19NO4	COC1=C2C3=C(CC4C5(C3(CCN4)C(O2)C(=O)CC5)O)C=C1	RIKMCJUNPCRFMW-ISWURRPUSA-N	No	0.7	301.131	0
5284604	oxymorphone	"C08019;D08323"	HMDB0015323	C17H19NO4	CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	UQCNKQCJZOAFTQ-ISWURRPUSA-N	No	0.8	301.131	0
73537	trans-ACPD			C7H11NO4	C1CC(CC1C(=O)O)(C(=O)O)N	YFYNOWXBIBKGHB-MHTLYPKNSA-N	No	-3.2	173.069	0
1216	76326-31-3	C13734		C5H12NO5P	C(CC(C(=O)O)N)CP(=O)(O)O	VOROEQBFPPIACJ-UHFFFAOYSA-N	No	-5.3	197.045	0
11966254	hydrogen maleate			C4H3O4-	C(=CC(=O)[O-])C(=O)O	VZCYOOQTPOCHFL-UPHRSURJSA-M	No	0.3	115.003	-1
2821	CNQX disodium			C9H2N4Na2O4	C1=C(C(=CC2=C1N=C(C(=N2)[O-])[O-])[N+](=O)[O-])C#N.[Na+].[Na+]	YCXDDPGRZKUGDG-UHFFFAOYSA-L	Yes	NA	275.987	0
13343447	Magnesium taurate			C4H12MgN2O6S2	C(CS(=O)(=O)[O-])N.C(CS(=O)(=O)[O-])N.[Mg+2]	YZURQOBSFRVSEB-UHFFFAOYSA-L	Yes	NA	271.999	0
25015	Trenbolone	"C14261;D08627"		C18H22O2	CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O	MEHHPFQKXOUFFV-OWSLCNJRSA-N	No	1.9	270.162	0
66359	Trenbolone acetate	D06211		C20H24O3	CC(=O)OC1CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)C	CMRJPMODSSEAPL-FYQPLNBISA-N	No	2.5	312.173	0
10791	SODIUM SESQUICARBONATE			C2HNa3O6	C(=O)(O)[O-].C(=O)([O-])[O-].[Na+].[Na+].[Na+]	WCTAGTRAWPDFQO-UHFFFAOYSA-K	Yes	NA	189.947	0
64970	18-Hydroxydeoxycorticosterone			C21H30O4	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4C(=O)CO)CO	VPJHREHKRNIYDB-TZGXILGRSA-N	No	1.5	346.214	0
5372	104987-11-3			C44H69NO12	CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC	QJJXYPPXXYFBGM-UHFFFAOYSA-N	No	2.7	803.482	0
3032373	Thiobutabarbital			C10H16N2O2S	CCC(C)C1(C(=O)NC(=S)NC1=O)CC	IDELNEDBPWKHGK-UHFFFAOYSA-N	No	2.2	228.093	0
4436967	Gadopentetic acid			C14H20N3O10-3	C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-]	QPCDCPDFJACHGM-UHFFFAOYSA-K	No	-6.6	390.115	-3
34058	Gallium citrate			C6H5GaO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ga+3]	YEEGWNXDUZONAA-UHFFFAOYSA-K	Yes	NA	257.929	0
3057222	P 298			C20H24N2S	CC(CN1CCCCC1)N2C3=CC=CC=C3SC4=CC=CC=C42	KAIHSNBGTARFNB-UHFFFAOYSA-N	No	5.1	324.166	0
62816	COLESTIPOL	C06925		C11H28ClN5O	C1C(O1)CCl.C(CNCCNCCNCCN)N	GMRWGQCZJGVHKL-UHFFFAOYSA-N	Yes	NA	281.198	0
11598	1,5-HEXADIENE			C6H10	C=CCCC=C	PYGSKMBEVAICCR-UHFFFAOYSA-N	No	2.9	82.078	0
3406	4-Methylpyrazole	"C07837;D00707"	HMDB0015344	C4H6N2	CC1=CNN=C1	RIKMMFOAQPJVMX-UHFFFAOYSA-N	No	1.4	82.053	0
25423	CHLORAMINE	C19359		ClH2N	NCl	QDHHCQZDFGDHMP-UHFFFAOYSA-N	No	0.1	50.988	0
24849109	Ferric saccharate			C18H27FeO24	C(C(C(C(=O)[O-])O)O)(C(C(=O)O)O)O.C(C(C(C(=O)[O-])O)O)(C(C(=O)O)O)O.C(C(C(C(=O)[O-])O)O)(C(C(=O)O)O)O.[Fe+3]	XRDYWGSODBNAIE-BQGRAUOOSA-K	Yes	NA	683.024	0
131995	EtNBS			C22H24ClN3S	CCNC1=CC2=C(C3=CC=CC=C31)N=C4C=CC(=[N+](CC)CC)C=C4S2.[Cl-]	QYNCZLPRFXWLEN-UHFFFAOYSA-N	Yes	NA	397.138	0
67469	12H-Benzo[a]phenothiazine			C16H11NS	C1=CC=C2C(=C1)C=CC3=C2NC4=CC=CC=C4S3	PGIGZWJIJSINOD-UHFFFAOYSA-N	No	4.9	249.061	0
114933	Zinc phthalocyanine			C32H16N8Zn	C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Zn+2]	PODBBOVVOGJETB-UHFFFAOYSA-N	Yes	NA	576.079	0
107731	4,4',6-Trimethylangelicin	C19538		C14H12O3	CC1=CC(=O)OC2=C3C(=COC3=C(C=C12)C)C	ZARUKNQGJBWWBA-UHFFFAOYSA-N	No	3	228.079	0
75725	2566-34-9		HMDB0002141	C5H11NO2	CC(C)(C(=O)O)NC	DLAMVQGYEVKIRE-UHFFFAOYSA-N	No	-2.3	117.079	0
131751496	Soothe		HMDB0033843	C6H13NOP2	C1CC(=O)N(C1)C(CP)P	LQIAZOCLNBBZQK-UHFFFAOYSA-N	No	-0.7	177.047	0
62935	Trazodone hydrochloride	D00820		C19H23Cl2N5O	C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl.Cl	OHHDIOKRWWOXMT-UHFFFAOYSA-N	Yes	NA	407.128	0
82145	2-Bromohexadecanoic acid			C16H31BrO2	CCCCCCCCCCCCCCC(C(=O)O)Br	DPRAYRYQQAXQPE-UHFFFAOYSA-N	No	7.8	334.151	0
57262272	tetradecylglycidate			C17H32O3	CCCCCCCCCCCCCCOC(=O)C1CO1	QZQAQNFAVGKWLG-UHFFFAOYSA-N	No	6.5	284.235	0
25090755	81493-98-3			C66H109N23O23	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N	FCOIFWGQVMAMSM-UHFFFAOYSA-N	No	-10.2	1591.807	0
12606301	1-naphthyl			C10H7	C1=CC=C2[C]=CC=CC2=C1	ZHZZWIQPCAMTIM-UHFFFAOYSA-N	No	3.3	127.055	0
13247	1-Naphthyl acetate			C12H10O2	CC(=O)OC1=CC=CC2=CC=CC=C21	VGKONPUVOVVNSU-UHFFFAOYSA-N	No	2.8	186.068	0
7880	Ddbas compound			C38H80N+	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC	OGQYPPBGSLZBEG-UHFFFAOYSA-N	No	17.9	550.629	1
7046	1,2,3,4-Tetrahydroisoquinoline		HMDB0012489	C9H11N	C1CNCC2=CC=CC=C21	UWYZHKAOTLEWKK-UHFFFAOYSA-N	No	1.6	133.089	0
91588	Salsolinol	C09642	HMDB0042012	C10H13NO2	CC1C2=CC(=C(C=C2CCN1)O)O	IBRKLUSXDYATLG-LURJTMIESA-N	No	1	179.095	0
26133	Hydrocortisone 17-butyrate	D01619		C25H36O6	CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	BMCQMVFGOVHVNG-TUFAYURCSA-N	No	3.2	432.251	0
21800	BETAMETHASONE DIPROPIONATE	D01637		C28H37FO7	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)OC(=O)CC	CIWBQSYVNNPZIQ-XYWKZLDCSA-N	No	3.6	504.252	0
6683	PURPURIN	C10395		C14H8O5	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O	BBNQQADTFFCFGB-UHFFFAOYSA-N	No	2.9	256.037	0
6334711	Heteropolyoxotungstate PM-81			H85K7O41PSe2W10	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.P.[K].[K].[K].[K].[K].[K].[K].[Se].[Se].[W].[W].[W].[W].[W].[W].[W].[W].[W].[W]	VVZZCLLOMYHKOQ-UHFFFAOYSA-N	Yes	NA	3043.52	0
5362422	batimastat	D03061		C23H31N3O4S2	CC(C)CC(C(CSC1=CC=CS1)C(=O)NO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC	XFILPEOLDIKJHX-QYZOEREBSA-N	No	3.5	477.176	0
129631814	MC1288			C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	GMRQFYUYWCNGIN-PUBYVPDWSA-N	No	5.1	416.329	0
129627537	cyanocobalamin			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-WZHZPDAFSA-L	Yes	NA	1354.567	0
129627768	RISTOCETIN			C95H110N8O44	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)O)C)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C(=O)N6)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)OC)N)O	VUOPFFVAZTUEGW-CFURMEHTSA-N	No	-6.5	2067.665	0
129627711	APROTININ			C284H432N84O79S7	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(=O)O)CCC(=O)O)C)CO)CCCCN)CC7=CC=CC=C7)CC(=O)N)CC(=O)N)CCCNC(=N)N)CCCCN)C)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)N)C(C)O)CC8=CC=CC=C8)C(C)C)CC9=CC=C(C=C9)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)C)CCCCN)C(C)O)CC1=CC=C(C=C1)O)CCC(=O)O)CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N)C(=O)NCC(=O)NCC(=O)NC(C)C(=O)O)C(C)O)CCCNC(=N)N)CCSC)CC(C)C)C)CCCCN)C)CC(=O)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CCCNC(=N)N)C(C)CC	ZPNFWUPYTFPOJU-IAUBLLHJSA-N	No	-25.4	6510.051	0
129773928	aluminum l-glutamate			C15H21Al2N3O12	C1CC(=O)O[Al](OC(=O)C1N)OC(=O)CCC(C(=O)O[Al]2OC(=O)CCC(C(=O)O2)N)N	JGUXSUJNBHSZSR-RKDFOFCDSA-H	No	NA	489.076	0
129660564	Chromium Adenosine Triphosphate			C10H12CrN5O13P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O.[Cr+4]	CCWAMQIJEZUUQL-MCDZGGTQSA-J	Yes	NA	554.905	0
129893475	bucladesine			C18H26N5NaO9P	CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC.O.[Na]	PEGHUTFVPIHOSW-VMZSDVDQSA-N	Yes	NA	510.137	0
129628999	Doramectin			C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-YGMTWXBESA-N	No	4.5	898.508	0
129627867	Calcium disodium edetate			C10H12CaN2Na2O8	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ca+2]	SHWNNYZBHZIQQV-UHFFFAOYSA-J	Yes	NA	374.001	0
129848913	Acetylcholine L-Tartrate			C18H36N2O10	CC(=O)OCC[N+](C)(C)C.CC(=O)OCC[N+](C)(C)C.C(C(C(=O)[O-])O)(C(=O)[O-])O	VLIIRXPXFIYPFQ-CEAXSRTFSA-L	Yes	NA	440.237	0
129894468	Tubocurarine chloride			C37H43Cl2N2O6+	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.Cl.Cl	GXFZCDMWGMFGFL-KKXMJGKMSA-O	Yes	NA	681.25	1
129628282	Gadofosveset			C33H41GdN3Na3O14P	C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Na+].[Na+].[Na+].[Gd]	JEGBCCMXNJGYLP-SSMZTGFVSA-K	Yes	NA	961.126	0
129627391	Erythromycin C			C36H65NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	MWFRKHPRXPSWNT-GMPYZHSGSA-N	No	2.2	719.446	0
129627679	cyanocobalamin			C63H89CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2]	AGVAZMGAQJOSFJ-JRUAQJQISA-M	Yes	NA	1355.575	0
129651662	Amoxicillin trihydrate			C16H27N3O9S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.O.O.O.O	RAAFTBQEMWGXQZ-SACMVAKFSA-N	Yes	NA	437.147	0
129734996	Carbamazepine Hydrochloride			C15H13ClN2O	C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N.Cl	NHLYOWGRWQCKAE-UHFFFAOYSA-N	Yes	NA	272.072	0
129893609	NADP			C21H29N7NaO17P3+	C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N.[Na]	ZUXQIVQXILFYQI-QYZPTAICSA-O	Yes	NA	767.073	1
129630588	Columbin			C20H22O6	CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5	AALLCALQGXXWNA-MCYKKMRMSA-N	No	2.2	358.142	0
129848228	Ondansetron Monohydrochloride			C17H20ClN3O	CC1=NC=CN1CC2CCC3C(C2=O)C4=CC=CC=C4N3.Cl	UTBPRXWXDLAMIH-UHFFFAOYSA-N	Yes	NA	317.129	0
129627734	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-OELABKPSSA-N	No	-0.2	925.503	0
129634720	TIAMULIN FUMARATE			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-LUHAMKTASA-N	Yes	NA	609.334	0
129892965	5'-Deoxyadenosylcobalamin			C72H101CoN18O17P+	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	YKKKQOFEMBZZRO-LNKOZVPVSA-M	Yes	NA	1579.666	1
129826737	3-Rhamnosyl-Glucosyl Quercetin			C27H30O18	CC1C(C(C(C(O1)O)(C2(C(C(C(OC2(C3=C(C=C4C(=C3O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)O)O)O)O)CO)O)O)O)O)O)O	PCXXOKOYVIPWBC-OCGGREFCSA-N	No	-3.7	642.143	0
129628425	Gold Thiomalate			C12H18Au2O12S3	C(C(C(=O)O)S)C(=O)O.C(C(C(=O)O)S)C(=O)O.C(C(C(=O)O)S)C(=O)O.[Au].[Au]	LANOBHMDWCBZDY-UHFFFAOYSA-N	Yes	NA	843.929	0
129733472	acetylcodeine hydrochloride			C20H26ClNO4	CC(=O)OC1C=CC2C3C1OC4=C(C=CC(=C4)CC2N(CC3)C)OC.Cl	PDGKIFXDOGTEPY-QLEZPHOYSA-N	Yes	NA	379.155	0
129893562	H22H510			C62H91CoN13O15P-	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co]	ITFLMCXLENHUAD-WZHZPDAFSA-M	Yes	NA	1347.583	-1
129628176	Somatuline			C56H73N11O12S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N.CC(=O)O	DEXPIBGCLCPUHE-XIRUVCQKSA-N	Yes	NA	1155.488	0
129627853	Calcium trisodium pentetate			C14H18CaN3Na3O10	C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Ca+2]	AYFCVLSUPGCQKD-UHFFFAOYSA-I	Yes	NA	497.031	0
129660494	MK-499			C25H30ClN3O4S	CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)C4CCC5=C(C4)C=CC(=C5)C#N)CC2O.Cl	XEISGCQFKBFQOQ-BLDCTAJRSA-N	Yes	NA	503.165	0
129628281	Gadobenate dimeglumine			C36H65GdN5O21	CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[Gd]	WYXRLXLMVFQPOH-VPVMAENOSA-N	Yes	NA	1061.341	0
129652210	Chromium oxalate			C6H6Cr2O12	C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.[Cr].[Cr]	BAIYTYNKZSYPGT-UHFFFAOYSA-N	Yes	NA	373.867	0
129606941	24,25-Dihydroxy-vitamin D2			C28H44O3	CC(C=CC(C)(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	BPEQZNMKGFTMQE-WVLVKFHUSA-N	No	4.8	428.329	0
129630809	trihydroxybutyrophenone			C10H12O4	C1=CC=C(C=C1)C(=O)CCC(O)(O)O	GWXXFGWOWOJEEX-UHFFFAOYSA-N	No	-0.1	196.074	0
129672513	NA			C18H25Cl3N2O	CN(C1CCCCC1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl.Cl	WFUASZXAHZXJMX-GBNZRNLASA-N	Yes	NA	390.103	0
129627692	clindamycin			C18H33ClN2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	KDLRVYVGXIQJDK-BVGIQVCNSA-N	No	2.2	424.18	0
129630527	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-BTATVPDFSA-N	No	-0.4	424.137	0
129637018	Saccharin calcium			C14H10CaN2O7S2	C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.[Ca+2]	MQRKKLAGBPVXCD-UHFFFAOYSA-L	Yes	NA	421.956	0
129628093	Mn-Dpdp			C22H27MnN4Na3O14P2	CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)[O-])CC(=O)[O-])CC(=O)[O-])COP(=O)(O)O.[Na+].[Na+].[Na+].[Mn+2]	BENFPBJLMUIGGD-UHFFFAOYSA-I	Yes	NA	757.007	0
129676343	Dysprosium Nitrilotriacetate			C6H9DyNO6	C(C(=O)O)N(CC(=O)O)CC(=O)O.[Dy]	RQAWWALERDXHSW-UHFFFAOYSA-N	Yes	NA	354.972	0
129628062	Dihydrocholesterol			C27H48O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	QYIXCDOBOSTCEI-MOLGNFLBSA-N	No	9.4	388.371	0
129626550	Cilengitide trifluoroacetate			C29H41F3N8O9	CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N.C(=O)(C(F)(F)F)O	WHJCSACXAPYNTG-LOPTWHKWSA-N	Yes	NA	702.295	0
129893947	cefpirome sulfate			C22H25N6O9S3+	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)O.OS(=O)(=O)O	RKTNPKZEPLCLSF-QHBKFCFHSA-O	Yes	NA	613.085	1
129675017	RS-1541			C51H77NO10	CCCCCCCCCCCCCCCC(=O)OC1CC(OC(=O)C2C(O2)CC3CC(C(C=CC4C1(O4)C)C)OC(=O)C3)C(C)C(C(=CC=CC(=CC5=COC(=N5)C)C)C)OC	ZFYKZAKRJRNXGF-REJJKVOMSA-N	No	13.4	863.555	0
129630779	Lincomycin hydrochloride			C18H35ClN2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.Cl	POUMFISTNHIPTI-BOSXIQOXSA-N	Yes	NA	442.19	0
129786228	ferric chloride nonahydrate			Cl3FeH18O9	O.O.O.O.O.O.O.O.O.Cl[Fe](Cl)Cl	WNTSKRMFHPIFOI-UHFFFAOYSA-K	Yes	NA	322.937	0
129627784	Antagon			C84H121ClN18O17	CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC.CC(=O)O.CC(=O)O	OVBICQMTCPFEBS-CEFLKPNISA-N	Yes	NA	1688.885	0
129627769	Sodium aurothiomalate			C4H5AuNaO4S	C(C(C(=O)O)[S-])C(=O)O.[Na].[Au+]	AHZUINVJVMDKGH-UHFFFAOYSA-M	Yes	NA	368.947	0
129628462	Calcium Oxalate Trihydrate			C2H6CaO7	C(=O)(C(=O)[O-])[O-].O.O.O.[Ca+2]	OPHGQXMOOBKJEM-UHFFFAOYSA-L	Yes	NA	181.974	0
129829248	hexadecyltrimethylammonium octylsulfonate			C27H59NO3S	CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCS(=O)(=O)[O-]	XJPAEHRXSXBDNV-UHFFFAOYSA-M	Yes	NA	477.422	0
129893534	CEFOTETAN DISODIUM			C17H17N7Na2O8S4	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O.[Na].[Na]	LUEJDHJZJQWQLM-ZTQQJVKJSA-N	Yes	NA	620.982	0
129637682	Fluoropropylcarbomethoxyiodophenylnortropane			C18H23FINO2	CCC(COC(=O)C1=C(C=CC(=C1)I)C23CCCC(N2)CC3)F	CLNODLMQQZPGSX-UHFFFAOYSA-N	No	4.4	431.076	0
129670240	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-TUZHDGBNSA-N	No	-1.4	440.132	0
129711981	a-216546			C30H48N2O6	CCCCN(CCCC)C(=O)CN1CC(C(C1CC(C)(C)CCC)C(=O)O)C2=CC3=C(C(=C2)OC)OCO3	OAEWNSKRLBVVBV-ROHDMLMOSA-N	No	4.1	532.351	0
129631969	Diacetoxyscirpenol			C19H26O7	CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	AUGQEEXBDZWUJY-NXHGFVQPSA-N	No	0.2	366.168	0
129644008	barium tetraborate			B4BaO7	B(=O)OB=O.B(=O)OB=O.O=[Ba]	XKBLSLYVRAJKQE-UHFFFAOYSA-N	Yes	NA	293.907	0
129627691	Caspofungin			C52H88N10O15	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	JYIKNQVWKBUSNH-BPZGSJPUSA-N	No	0.3	1092.643	0
129735029	sodium diazosalicylate			C7H5N2NaO3	C1=CC(=[N+]=[N-])C(C(=C1)C(=O)[O-])O.[Na+]	AFVLGPITMAIRHD-UHFFFAOYSA-M	Yes	NA	188.02	0
129662952	zirconium oxide hydrate			H2O3Zr	O.O=[Zr]=O	MOUDFJUEHGRVOB-UHFFFAOYSA-N	Yes	NA	139.905	0
129893789	Amezinium methyl sulfate			C12H16N3O5S+	COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2.COS(=O)(=O)O	ZEASXVYVFFXULL-UHFFFAOYSA-O	Yes	NA	314.081	1
129628397	GOLD SODIUM THIOMALATE			C8H11AuNaO8S2	C(C(C(=O)O)S)C(=O)O.C(C(C(=O)[O-])S)C(=O)O.[Na+].[Au]	JIPSQOHIDIIABH-UHFFFAOYSA-M	Yes	NA	518.946	0
129627392	Filipin II			C35H58O10	CCCCCCC1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O	YMIXNQVKVPYZHL-LDWZTAMVSA-N	No	4	638.403	0
129672477	GOLD SODIUM THIOMALATE			C8H11AuNaO8S2	C(C(C(=O)O)S)C(=O)O.C(C(C(=O)O)S)C(=O)[O-].[Na+].[Au]	JIPSQOHIDIIABH-UHFFFAOYSA-M	Yes	NA	518.946	0
129893825	3,3'-Dihexyloxacarbocyanine iodide			C29H38IN2O2+	CCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC.I	XVLXYDXJEKLXHN-UHFFFAOYSA-N	Yes	NA	573.198	1
129893484	Cefepime hydrochloride			C19H26ClN6O5S2+	C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl	MMRINLZOZVAPDZ-LSGRDSQZSA-O	Yes	NA	517.109	1
129711643	Pirarubicin hydrochloride			C32H38ClNO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6.Cl	ZPHYPKKFSHAVOE-XMKMIXSOSA-N	Yes	NA	663.208	0
129689996	Bamet-R2			C26H48ClN3O6Pt	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.N.N.[Cl-].[Pt+2]	RUGJYCHQQOPHCW-JCYIBABYSA-L	Yes	NA	728.288	0
129677918	aluminum phosphate dihydrate			AlH4O6P	O.O.O=P12O[Al](O1)O2	DTGSFBXKCAHSMF-UHFFFAOYSA-K	Yes	NA	157.956	0
129670662	Gadobenic acid			C22H31GdN3O11	C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[Gd]	QAAWEUKOUJRVBF-UHFFFAOYSA-N	Yes	NA	671.12	0
129627440	CALCIUM BOROGLUCONATE			C12H20B2CaO16	B1(OC(C(O1)C(C(C(=O)[O-])O)O)CO)O.B1(OC(C(O1)C(C(C(=O)[O-])O)O)CO)O.[Ca+2]	SSKRIDIHZLFJCG-UHFFFAOYSA-L	Yes	NA	482.056	0
129633630	Potassium Chromium Oxalate			C4H3CrKO8	C(=O)(C(=O)O)O.C(=O)(C(=O)[O-])O.[K+].[Cr]	UXDFOGQMRHNCRJ-UHFFFAOYSA-M	Yes	NA	269.887	0
129818842	1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene-aminoethanol			C12H21NO	CC1(C2CCC1(C(=CC(N)O)C2)C)C	WVCGYDKXFIDZQF-UHFFFAOYSA-N	No	1.8	195.162	0
129860729	7-t-butoxyiminomethyl-camptothecin			C25H25N3O5	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C(=C4)C=CC=C5C=NOC(C)(C)C)O	ZFZRQSNMPNJZSW-OPTOVBNMSA-N	No	2	447.179	0
129671784	butylcarnitine			C11H23NO3	CCCCC(CC(=O)[O-])(C[N+](C)(C)C)O	DEENONVUKMDPFT-UHFFFAOYSA-N	No	1.4	217.168	0
129718735	1-(1-phenylcyclohexyl)-3-methylpiperidine hydrochloride			C18H28ClN	CC1CCCN(C1)C2(CCCCC2)C3=CC=CC=C3.Cl	QQTXOUNERUUZGF-UHFFFAOYSA-N	Yes	NA	293.191	0
129734999	Mipomersen sodium			C230H305N67Na19O122P19S19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])SC3CC(OC3COP(=O)([O-])SC4CC(OC4COP(=O)([O-])SC5CC(OC5COP(=O)([O-])SC6CC(OC6COP(=O)([O-])SC7CC(OC7COP(=O)([O-])SC8CC(OC8COP(=O)([O-])SC9CC(OC9COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=C(C(=NC1=O)N)C)COP(=O)([O-])SC1C(OC(C1OCCOC)N1C=NC2=C1N=C(NC2=O)N)CO)N1C=NC2=C1N=CN=C2N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=NC1=O)N)C)SP(=O)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)SP(=O)([O-])OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)SP(=O)([O-])OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)SP(=O)([O-])OCC1C(C(C(O1)N1C=C(C(=NC1=O)N)C)OCCOC)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	OSGPYAHSKOGBFY-GXCVPOJYSA-A	Yes	NA	7591.755	0
129893808	Rhodamine B isothiocyanate			C29H31ClN3O3S+	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=CC=C4N=C=S)C(=O)O.Cl	ASPXTKVHMNAXGJ-UHFFFAOYSA-O	Yes	NA	536.177	1
129631855	Fusarenon-X			C17H22O8	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO	XGCUCFKWVIWWNW-CLMLVPQNSA-N	No	-1.1	354.131	0
129626586	Solifenacin succinate			C27H32N2O6	C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5.C(CC(=O)O)C(=O)O	RXZMMZZRUPYENV-HPPZVVPUSA-N	Yes	NA	480.226	0
129627802	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-SENNIVHBSA-N	No	2.1	842.514	0
129628208	18-oxocortisol			C21H28O6	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C=O)O	XUQWWIFROYJHCU-VWUMJDOOSA-N	No	0.2	376.189	0
129714522	Copper acetylacetonate			C5H8CuO2	CC(=CC(=O)C)O.[Cu]	JBAKCAZIROEXGK-BJILWQEISA-N	Yes	NA	162.982	0
129673705	Ajmaline Hydrochloride			C20H27ClN2O2	CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C.Cl	FNCWZVOLGCRECX-WNSBHLNWSA-N	Yes	NA	362.176	0
129651084	Cobalt Deuteroporphyrin			C20H13CoN4-	C1=CC2=CC3=NC(=CC4=NC(=CC5=CC=C(N5)C=C1N2)C=C4)C=[C-]3.[Co]	ZAAPIXDAGUGFIU-UHFFFAOYSA-N	Yes	NA	368.047	-1
129852253	4'-(nitrosomethylamino)-1-(3-pyridyl)-1-butanone			C10H13N3O2	CCCC(=O)C1=C(C=CN=C1)NCN=O	KNVGANQITPHPKN-UHFFFAOYSA-N	No	1.3	207.101	0
129627812	STROPHANTHIN			C36H54O14	CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)CO)O)O)O	FHIREUBIEIPPMC-ZCPDCDHHSA-N	No	-0.8	710.351	0
129668652	imidazole citrate			C9H6N2O7	C1C(=O)OC2=CN3C(=N2)OC(=O)C1(CC(=O)O3)O	VYKJZGXZKPUALN-UHFFFAOYSA-N	No	-1	254.018	0
129729792	methyllycaconitine hydrochloride			C37H51ClN2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C.Cl	HXEFPRJOEXMLAN-DDIMIZGISA-N	Yes	NA	718.323	0
129630226	BMS-247550			C27H42N2O5S	CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	FABUFPQFXZVHFB-AFVTUHBASA-N	No	3.6	506.281	0
129844472	J3.531.552G			C23H32N2O3	CC(C)(C)C(C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CC3CCCCC3	SRJKCVHWIDFUBO-UHFFFAOYSA-N	No	5.3	384.241	0
129629420	Aureolic acid			C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-SCRGLZNRSA-N	No	0.6	1084.473	0
129655554	zinc arachidate			C40H80O4Zn	CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCC(=O)O.[Zn]	OODNXWVMCOWAMM-UHFFFAOYSA-N	Yes	NA	688.535	0
129630288	Mannobiose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-MAJPSVJISA-N	No	-4.7	342.116	0
129637558	EM-523			C38H67NO12	CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)CC)O)C)C)C)O)(C)O	UTTLXGDLSXWDJI-GDXIFZRISA-N	No	3.7	729.466	0
129893563	Cobamamide			C72H101CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+2]	ZZXUAMCWBFFCJX-SLAFOUTOSA-M	Yes	NA	1579.666	0
129819583	Hypaconitine hydrobromide			C33H46BrNO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC.Br	QJUUTBMHIVNBSD-KILRPWNCSA-N	Yes	NA	695.231	0
129628814	aloin			C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-NQDHUJCSSA-N	No	-0.1	418.126	0
129689030	Dimethyl-beta-cyclodextrin			C56H98O35	COCC1C2C(C(C(O1)OC3C(OC(C(C3O)OC)OC4C(OC(C(C4O)OC)OC5C(OC(C(C5O)OC)OC6C(OC(C(C6O)OC)OC7C(OC(C(C7O)OC)OC8C(OC(O2)C(C8O)OC)COC)COC)COC)COC)COC)COC)OC)O	QGKBSGBYSPTPKJ-DKXDJCBMSA-N	No	-7.5	1330.589	0
129627329	Fenoterol Glucuronide			C23H29NO10	CC(CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)NCC(C3=CC(=CC(=C3)O)O)O	VPLCRUFRMASDFW-XMLMPGTRSA-N	No	-1.9	479.179	0
129636505	Lucimycin			C36H53NO13	CCCCC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	MUAOHYJGHYFDSA-FQNOXGCYSA-N	No	0.1	707.352	0
129713185	SCY-635			C66H120N12O13S	CCC1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)SCCN(C)C)C	AQHMBDAHQGYLIU-PMNIGMJKSA-N	No	7	1320.882	0
129700248	NA			C35H41Cl3N4O6	CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl.Cl	QNCHSQXARQHOQI-UHFFFAOYSA-N	Yes	NA	718.209	0
129628447	Reveromycin A			C36H52O11	CCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)O	ZESGNAJSBDILTB-TWJCLSRSSA-N	No	5.9	660.351	0
129638085	dehydrophthalocyanine			C32H16N8	C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC#CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94	ZETFJCOBPQNMFJ-UHFFFAOYSA-N	No	6	512.15	0
129691100	Triacetyl-beta-cyclodextrin			C84H112O56	CC(=O)OCC1C2C(C(C(O1)OC3C(OC(C(C3OC(=O)C)OC(=O)C)OC4C(OC(C(C4OC(=O)C)OC(=O)C)OC5C(OC(C(C5OC(=O)C)OC(=O)C)OC6C(OC(C(C6OC(=O)C)OC(=O)C)OC7C(OC(C(C7OC(=O)C)OC(=O)C)OC8C(OC(O2)C(C8OC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C	NOPKOJDDVCBPTP-OIGYPMBKSA-N	No	-3	2016.592	0
129831091	Cysteinylcobalamin			C65H94CoN14O16PS	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.C(C(=C(O)[O-])N)S.[Co+3]	OPGRRCNHAMOSEM-UHFFFAOYSA-K	Yes	NA	1448.576	0
129628782	palytoxin			C129H223N3O54	CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)O)O)O)C	CWODDUGJZSCNGB-YVYNORSQSA-N	No	-6.6	2679.483	0
129630607	Jaspamide			C36H47BrN4O6	[HH].CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C	TWWMBSXOKVCRKK-YXYXEWTDSA-N	Yes	NA	710.268	0
129627774	Tomatine			C50H83NO21	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1	REJLGAUYTKNVJM-UJADTSEKSA-N	No	-0.7	1033.546	0
129673263	Geranylgeraniol diphosphate			C20H36O7P2	CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C	OINNEUNVOZHBOX-DYCNYEKWSA-N	No	4.4	450.194	0
129893369	Faropenem Sodium Salt Hemipentahydrate			C24H40N2Na2O15S2	CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)O)O.CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)O)O.O.O.O.O.O.[Na].[Na]	SMFQLYMKANPICV-HIXRZVNASA-N	Yes	NA	706.167	0
129627704	BMY-40481			C29H33O16P	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)OP(=O)(O)O)OC)O)O	LIQODXNTTZAGID-SWHWPFELSA-N	No	-0.7	668.151	0
129846541	N-(2-chloro-5-(methylmercapto)phenyl)-N'-methylguanidine monohydrochloride			C9H13Cl2N3S	CN=C(N)NC1=C(C=CC(=C1)SC)Cl.Cl	PINLEGDOQBMZIP-UHFFFAOYSA-N	Yes	NA	265.021	0
129630337	FERROUS CITRATE			C12H16Fe3O14	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe].[Fe].[Fe]	QTLVZEFHUPWJNK-UHFFFAOYSA-N	Yes	NA	551.859	0
129628892	6-Hydroxyhyoscyamine			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-GMOYYMRRSA-N	No	0.9	305.163	0
129661210	Vitexin-2''-O-rhamnoside			C27H30O14	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	LYGPBZVKGHHTIE-DXVLAMBPSA-N	No	-0.9	578.164	0
129651791	NA			C65H90NO18P	CCCC=CCC=CCCCC=CCCC(=O)OCC(COC(=O)CCCCC=CCCC=CC=CCCC)OP(=O)([O-])OCC[N+](C)(C)C.COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	XAEMHHAVNYDWEO-WKILWJTMSA-N	Yes	NA	1203.59	0
129628131	FERRICHROME			C27H45FeN9O12	CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O.[Fe]	KYRMRQYBUNCADV-UHFFFAOYSA-N	Yes	NA	743.254	0
129905275	Romidepsin			C24H36N4O6S2	CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C	OHRURASPPZQGQM-WOADUJSRSA-N	No	2.2	540.208	0
129893575	063N042			C21H19ClNO4+	C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.Cl	QLDAACVSUMUMOR-UHFFFAOYSA-N	Yes	NA	384.1	1
129696715	Glutathionylcobalamin			C72H104CoN16O20PS	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(=C(O)[O-])N.[Co+3]	YOGPNMNIEOSOEU-UHFFFAOYSA-K	Yes	NA	1634.64	0
129629366	Iamin			C32H54CuN12O12	[H+].CC(=O)O.CC(=O)O.C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)[O-])NC(=O)CN.C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)[O-])N=C(CN)[O-].[Cu+2]	LUNQZVCDZKODKF-PFVVTREHSA-L	Yes	NA	861.328	0
129847451	5-biphenyl-4-yl-5-[4-(-nitro-phenyl)-piperazin-1-yl]-pyrimidine-2,4,6-trione			C26H23N5O5	C1CN(CCN1C2=CC=CC=C2[N+](=O)[O-])C3(C(=O)NC(=O)NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5	CJBQBIZUCZGXQP-UHFFFAOYSA-N	No	3.5	485.17	0
129721847	N-(2-carboxyethyl)chitosan			C21H39N3O15	C(CNC1C(C(C(OC1OC2C(OC(C(C2O)N)O)CO)CO)OC3C(C(C(C(O3)CO)O)O)N)O)C(=O)O	FLUAYQHRSRIQQY-LAAWIRRISA-N	No	-9.4	573.238	0
129627429	Quinidine N-oxide			C20H24N2O3	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[N+]3(CC4C=C)[O-])O	WVDIZKMXQMCCAA-PVKADQRKSA-N	No	2.9	340.179	0
129820840	chromium histidinate			C18H27CrN9O6	C1=C(NC=N1)CC(C(=O)O)N.C1=C(NC=N1)CC(C(=O)O)N.C1=C(NC=N1)CC(C(=O)O)N.[Cr]	XSSMKBYYGOUGFP-BBDGQJMTSA-N	Yes	NA	517.149	0
129637266	TD-1792			C87H96Cl4N16O28S2	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)NCCCON=C(C1=C(SC(=N1)N)Cl)C(=O)NC1C2N(C1=O)C(=C(CS2)C[N+]1=CC=CC=C1)C(=O)[O-])O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl	INAACNMPLMWVLW-XXFRFDHHSA-N	Yes	NA	2018.475	0
129626320	Somatotropin (1-43)			C239H354N62O67S	CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC7=CN=CN7)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC8=CN=CN8)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CC9=CC=CC=C9)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)N	NQMNLZJEWOQFCK-KOQSMQKZSA-N	No	-13.9	5198.599	0
129720711	99mTc-MIP-1404			C40H53ClN10O23Tc	[CH-]=O.[CH-]=O.[CH-]=O.C1=CN(C(=N1)CN(CCCCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)CC2=NC=CN2CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O.[Cl-].[Tc+4]	XOJYSFPEJAILJZ-RLLBDASRSA-M	Yes	NA	1174.205	0
129626551	Z-FA-FMK			C21H23FN2O4	CC(C(=O)CF)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2	ASXVEBPEZMSPHB-KPMSDPLLSA-N	No	3.3	386.164	0
129674049	Brl-26830A			C23H27NO7	CC(CC1=CC=C(C=C1)C(=O)OC)NCC(C2=CC=CC=C2)O.C(=CC(=O)O)C(=O)O	DKFWAGFVYPCJRL-PRLHSEENSA-N	Yes	NA	429.179	0
129893925	cefpimizole sodium			C28H27N6NaO10S2+	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)O)C[N+]5=CC=C(C=C5)CCS(=O)(=O)O.[Na]	YHZFACAWIXLUTM-MRMAQRIOSA-O	Yes	NA	694.113	1
129629095	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-GZJFMVQKSA-N	No	4.2	834.545	0
129644014	RMP-7			C49H75N15O12S	COC1=CC=C(C=C1)CC(CNC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)O	IDXCXSCCZNCXCL-FKWASUGLSA-N	No	-5.8	1097.544	0
129894295	Chymostatin			C31H41N7O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O	MRXDGVXSWIXTQL-MWVOZXJSSA-N	No	1.8	607.312	0
129628207	Ecallantide			C305H442N88O91S8	CCC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)N3)CC(=O)O)CC(=O)O)C)CCCCN)CC6=CC=CC=C6)C)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CO)NC(=O)C(CC8=CN=CN8)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CCC(=O)O)N)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)O)CCSC)CCCCN)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCC(=O)O)CC(=O)N)CCC(=O)N)CC(=O)N)CCCNC(=N)N)CC9=CC=CC=C9)CCC(=O)O)CO)CC(C)C)CCC(=O)O)CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC1=CC=CC=C1)CCC(=O)O)CCC(=O)O)CCC(=O)N)CCCNC(=N)N)C(C)O)CC1=CC=CC=C1)C(C)CC)CC(=O)N)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CNC2=CC=CC=C21)CCCNC(=N)N)CC1=CN=CN1)C)C)CCCNC(=N)N)CC1=CC=C(C=C1)O	VBGWSQKGUZHFPS-ZVYAWBDLSA-N	No	-27.9	7052.053	0
129904719	Taraxasterol			C30H50O	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C	XWMMEBCFHUKHEX-KSDDLAAPSA-N	No	9.1	426.386	0
129670553	ocp-9-176			C24H28N6O7S2	CC1C(=C(N2CC(C2O1)NC(=O)C(=NOC(C)(C)C(=O)O)C3=CSC(=N3)N)C(=O)[O-])CSC4=CC=[N+](C=C4)C	XETRTHOMAXKLEG-VIWGBIOSSA-N	No	2.4	576.146	0
129894396	915B724			C24H44Br2N2O2S2+2	CC1=C(SC=[N+]1CCCCCCCCCCCC[N+]2=CSC(=C2C)CCO)CCO.Br.Br	AFJCGBHHSKAACR-UHFFFAOYSA-N	Yes	NA	616.119	2
129675814	potassium-magnesium citrate			C6H5KMgO7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[K+]	MNWBULKLOQZRTN-UHFFFAOYSA-K	Yes	NA	251.952	0
129627776	alpha-Chaconine			C45H73NO14	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C	TYNQWWGVEGFKRU-MSHZQAJZSA-N	No	1.8	851.503	0
129887057	n-methyl-2-(4'-methylaminophenyl)-6-hydroxybenzothiazole			C15H16N2OS	CNC1=CC=C(C=C1)C2N(C3=C(S2)C=C(C=C3)O)C	OKPLJXUHPYGZAL-UHFFFAOYSA-N	No	3.6	272.098	0
129629012	Asiaticoside			C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-XDILOISGSA-N	No	0.1	958.514	0
129705611	(25r,s)-26-hydroxycholesterol			C27H46O2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO	FYHRJWMENCALJY-IYRXCREHSA-N	No	7.1	402.35	0
129636959	Physalin B			C28H30O9	CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	HVTFEHJSUSPQBK-JQMITUOTSA-N	No	0.8	510.189	0
129848772	N-(4-hydroxybenzyl)-1,3,4-triphenyl-4,5-dihydro-1h-pyrazole-5-carboxamide			C29H25N3O2	C1=CC=C(C=C1)C2C(N(N=C2C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCC5=CC=C(C=C5)O	YEAGPZQKPMOXMO-UHFFFAOYSA-N	No	5.7	447.195	0
129643965	SR140333			C43H50Cl2N2O5S	CC(C)OC1=CC=CC(=C1)CC(=O)N2CCCC(C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl.C1=CC=C(C=C1)S(=O)(=O)[O-]	PQRLQZNKDQQMBC-SJYHNBSJSA-M	Yes	NA	776.282	0
129628413	CRESYL BLUE			C17H20Cl3N3OZn	CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC.[Cl-].Cl[Zn]Cl	PZEAPGLREZXZMI-UHFFFAOYSA-L	Yes	NA	450.996	0
129631899	cryptophycin			C35H43ClN2O8	CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C2C(O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl	PSNOPSMXOBPNNV-VIQAQPCVSA-N	No	6.2	654.271	0
129651094	Conophylline			C44H50N4O10	CCC12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=C5C=C7C(=C6)NC8=C(CC9(C1C(O1)CN1C9C78CC1)CC)C(=O)OC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC	QZRIMAMDGWAHPQ-NRKRTROSSA-N	No	3.7	794.353	0
129714990	Asi-222			C29H45NO7	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)N	IDPDVBWYOPBDLZ-DWDGRWEJSA-N	No	1.8	519.32	0
129689707	GLC-756			C20H25ClN2OS	CN1CC(CC2C1CC3=C(C2)C(=CC=C3)O)CSC4=CC=CC=N4.Cl	HQAWKMYYKGQLNS-AHFLGXKJSA-N	Yes	NA	376.138	0
129667978	mercuric sulfate monohydrate			H2HgO5S	O.[O-]S(=O)(=O)[O-].[Hg+2]	VGCIPRVEIFMYEV-UHFFFAOYSA-L	Yes	NA	315.933	0
129887389	N-[1'-(aminocarbonyl)-2',2'-dimethylpropyl]-1-(cyclohexylmethyl)-1h-indazole-3-carboxamide			C21H30N4O2	CC(C)(CC(=O)N)CNC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3	NDUJQXQCVAKORD-UHFFFAOYSA-N	No	3.5	370.237	0
129893576	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-ZPQGWGTJSA-N	No	-0.1	631.299	0
129520949	Phomopsin A			C36H45ClN6O12	CCC(=C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN1C(=O)C2C(OC3=C(C(=CC(=C3)C(C(C(=O)NC(C(=O)N2)C(=C)C)NC)O)Cl)O)(C)CC)C	FAFRRYBYQKPKSY-MSBSFVTFSA-N	No	0.3	788.278	0
129627458	55637-63-3			C14H25NO11	CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O	KFEUJDWYNGMDBV-ZIJBCBNTSA-N	No	-4.7	383.143	0
129651209	methyl farnesoate dihydrochloride			C16H28Cl2O2	CC(=CCCC(=CCCC(=CC(=O)OC)C)C)C.Cl.Cl	BOQAOIJREMUHNW-UHFFFAOYSA-N	Yes	NA	322.147	0
129627881	NOAC			C27H49N3O5	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O	HQHQCEKUGWOYPS-MNPUUQGPSA-N	No	7.1	495.367	0
129720810	DPPE hydrochloride			C19H27Cl2NO	CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2.Cl.Cl	QVRDKDVJJXEPQJ-UHFFFAOYSA-N	Yes	NA	355.147	0
129629321	SSR181507			C24H28Cl2N2O3	C1CC2CC(CC1N2C(=O)C3=CC=CC=C3)CNCC4COC5=C(O4)C=C(C=C5)Cl.Cl	HRYHBRGICQWBJJ-OFLUKIKFSA-N	Yes	NA	462.148	0
129858658	trans-4-(2-(4-(2,3-dichlorophenyl)piperazine-1-yl)-ethyl)-N,N-dimethylcarbamoyl-cyclohexyl-amine hydrochloride			C21H33Cl3N4O	CN(C)C(=O)NC1CCCC(C1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl.Cl	NZMMKYHPQSRPDK-UHFFFAOYSA-N	Yes	NA	462.172	0
129653955	dodecylammonium butyrate			C16H35NO2	CCCCCCCCCCCC[NH3+].CCCC(=O)[O-]	FVFBVVJTNCFAKR-UHFFFAOYSA-N	Yes	NA	273.267	0
129636588	Copper(II) citrate			C12H16Cu3O14	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Cu].[Cu].[Cu]	ULRWEHHTNCOPBY-UHFFFAOYSA-N	Yes	NA	574.841	0
129660751	BZA-5B			C27H33N5O5S2	CN(C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)CC(=O)NC(CCSC)C(=O)OC)C(=O)C(CS)N	BDQLPNZCSIIZHQ-ZRENRBBTSA-N	No	1.9	571.192	0
129652262	3-(aminopropyl)trimethoxysilane			C6H16NO3Si	CCC(CO[Si](OC)OC)N	PFGOZTVFIPWLHM-UHFFFAOYSA-N	No	NA	178.09	0
129644621	Quinoline Yellow			C20H17NNa2O8S2	CS(=O)(=O)[O-].CS(=O)(=O)[O-].C1=CC=C2C(=C1)C=CC(=N2)C3C(=O)C4=CC=CC=C4C3=O.[Na+].[Na+]	NYMFWSWVZMTZQO-UHFFFAOYSA-L	Yes	NA	509.019	0
129631779	SPARSOMYCIN			C13H19N3O5S2	CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC	XKLZIVIOZDNKEQ-FBKVPXSSSA-N	No	-1.7	361.077	0
129629004	alpha-Hederin			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-URQHABEQSA-N	No	3.6	750.455	0
129681657	Hexyl-agarose			C30H50O19	CCCCCCC1(C(C(C(C(O1)CO)O)O)O)OC2C3COC2C(C(O3)OC4C(C(OC(C4O)OC5C6COC5C(C(O6)O)O)CO)O)O	WBDCZRRZKJAMOY-ZTJSDNKISA-N	No	-3.8	714.295	0
129652267	Atx-70			C62H85GaN6O12	CCCCCCCCCCOC(C)C1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=CC5=NC(=CC(=C1C)N2)C(=C5C)C(C)OCCCCCCCCCC)[N-]4)C)CCC(=O)NC(CC(=O)O)C(=O)O)CCC(=O)NC(CC(=O)[O-])C(=O)[O-])C.[Ga+3]	WPEFUMGLIZEXIR-KRMHMGNZSA-K	Yes	NA	1174.548	0
129640159	stachyose hydrate			C24H50O25	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O.O.O.O	KUVZQLSUXDNGAW-SRTBDLQRSA-N	Yes	NA	738.264	0
129691409	RPR120844			C22H25ClN4O4S2	CN(C1CCN(C1=O)CC2=CSC(=C2)C(=N)N)S(=O)(=O)C3=CC4=C(C=CC(=C4)OC)C=C3.Cl	QDZWJGOWEDWUEX-FYZYNONXSA-N	Yes	NA	508.101	0
129632422	titanium citrate			C24H32O28Ti3	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Ti].[Ti].[Ti]	MDHMVBGNMDNQQY-UHFFFAOYSA-N	Yes	NA	911.952	0
129668108	Eburicoic acid			C31H50O3	CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O	UGMQOYZVOPASJF-LGVHTYMLSA-N	No	8	470.376	0
129849610	p-hydroxybenzoylcholine bisulfate			C12H19NO7S	C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O.OS(=O)(=O)[O-]	GWZLCCFTZGITAE-UHFFFAOYSA-N	Yes	NA	321.088	0
129627105	23, 25-Dihydroxy Vitamin D3			C27H44O3	CC(CC(CC(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JVBPQHSRTHJMLM-QVSOYBOOSA-N	No	5	416.329	0
129628856	Aloin A			C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-RVVYYDBMSA-N	No	-0.1	418.126	0
129670780	Sporeamicin A			C37H63NO12	CCC1C2(C(=O)C(=C(O2)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)C	SZZIJYBWFJCYOX-ILJZIXQBSA-N	No	4	713.435	0
129626345	Oxytocin, gly-lys-arg-			C57H92N18O16S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)CC(=O)N)CCC(=O)N	NQGZGUSQTBJIHL-FZESHEKZSA-N	No	-6.8	1348.638	0
129695299	Technetium citrate			C24H32O28Tc3	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Tc].[Tc].[Tc]	XIIKDTVSGNHWOP-UHFFFAOYSA-N	Yes	NA	1061.83	0
129847620	ly295427			C30H52O	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4CC=C)O)C)C	GSFDFZOSYZNZOA-KPWLFCHCSA-N	No	10.4	428.402	0
129856331	gamma-glutamyl-N'-(2-hydroxyphenyl)hydrazide			C23H27N7O5	C1=CC=C(C(=C1)NNC(=O)CCC(C(=O)C2=CC(=C(C=C2)O)NNNNC3=CC=CC=C3O)N)O	SPFKEURJRSGDTA-UHFFFAOYSA-N	No	4.2	481.207	0
129669179	descarboxyethoxyloratadine			C24H27ClN2O3	CCOC1=NC2=C(CCC3=C(C2=C4CCN(CC4)C(=O)OCC)C=CC(=C3)Cl)C=C1	AJARQZADNHUMMQ-UHFFFAOYSA-N	No	5.9	426.171	0
129627904	glucuronolactone			C6H8O6	C(=O)C(C1C(C(C(=O)O1)O)O)O	UYUXSRADSPPKRZ-JOUZMPNTSA-N	No	-1.8	176.032	0
129724966	2-[9-oxo]nonanoyl glycerol			C12H22O5	CCCCCCCC(=O)C(=O)C(C(CO)O)O	NMQUTBPWZMOLFW-UHFFFAOYSA-N	No	0.7	246.147	0
129734732	16-hydroxyprednisolone			C21H28O6	CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O	SEKYBDYVXDAYPY-VQEQMKLHSA-N	No	1.2	376.189	0
129896682	Gambogenic Acid			C38H46O8	CC(=CCCC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC34C5CC(C=C3C2=O)C(=O)C4(OC5(C)C)CC=C(C)C(=O)O)O)C)C	RCWNBHCZYXWDOV-WIVNSHTCSA-N	No	7.9	630.319	0
129655863	calcium fumarate trihydrate			C4H8CaO7	C(=CC(=O)[O-])C(=O)[O-].O.O.O.[Ca+2]	XQEDIRAPXZMGHH-SQDRRJMKSA-L	Yes	NA	207.99	0
129846750	RO5068760			C28H27FIN3O6	CC(C1=CC=CC=C1)C(C(=O)NC2=C(C=C(C=C2)I)F)N3C(=O)C(NC3=O)C4=CC=C(C=C4)OCC(CO)O	MEPDJWRMAAUPBM-WZOIWPSZSA-N	No	3.5	647.093	0
129725409	9-oxononanoyl cholesterol			C36H60O3	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CC(=O)CCCCCCCC=O	KTJYAQBSFLEOJU-VAKOUUSGSA-N	No	9.4	540.454	0
129652200	lutetium orthosilicate			H12Lu4O12Si3	O[Si](O)(O)O.O[Si](O)(O)O.O[Si](O)(O)O.[Lu].[Lu].[Lu].[Lu]	HMODNNSFKGSECD-UHFFFAOYSA-N	Yes	NA	987.727	0
129699949	Syn-2869			C32H31F5N8O3	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(CC3)C4=CC=C(C=C4)N5C=NN(C5=O)CC6=CC=C(C=C6)OC(F)(F)F	HEAOYZUDBIUSJN-UGDMGKLASA-N	No	4.8	670.244	0
129630341	Poncirin			C28H34O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	NLAWPKPYBMEWIR-QFWQTGCZSA-N	No	-0.2	594.195	0
129642267	calcium carbamate			C2H4CaN2O4	C(=O)(N)[O-].C(=O)(N)[O-].[Ca+2]	QCVZVMTWFMXZEU-UHFFFAOYSA-L	Yes	NA	159.98	0
129693543	Plutonium citrate			C24H29O28Pu3-3	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Pu].[Pu].[Pu]	KXLWSAKFTDQABR-UHFFFAOYSA-K	Yes	NA	1497.277	-3
129825683	FP16CM			C23H29FO7	CC12CC(C3(C(C1CC(C2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=CC43C)F)O	MTXPTQKSKYSPNG-HCSGBDQESA-N	No	1	436.19	0
129724121	Vitexin-2-O-rhamnoside			C27H30O14	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O	LYGPBZVKGHHTIE-ASAVZXBXSA-N	No	-0.9	578.164	0
129711360	Afovirsen sodium			C192H231N57Na19O107P19S19	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=S)([O-])OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)OP(=S)([O-])OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=S)([O-])OCC8C(CC(O8)N9C=CC(=NC9=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=CN=C2N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OCC1C(CC(O1)N1C=CC(=NC1=O)N)O)[S-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	ZWXNIBJNMPZZKZ-FOYKOGGRSA-A	Yes	NA	6681.222	0
129668996	4,8-Anhydro-N-acetylneuraminic acid			C11H17NO8	CC(=O)NC1C2CC(OC1C(C(O2)CO)O)(C(=O)O)O	XMUBGQUTGWCNOC-LUWBGTNYSA-N	No	-2.5	291.095	0
129678603	methoxyhydroxyphenylethanol			C9H12O3	COCC(C1=CC=CC=C1)(O)O	VFGZMFRZTCQUDR-UHFFFAOYSA-N	No	0.2	168.079	0
129659218	5-ETHYLIDENE-2-NORBORNENE			C9H12	CC=C1CC2CC1C=C2	OJOWICOBYCXEKR-APPZFPTMSA-N	No	2.2	120.094	0
129851251	2-fluorodopamine hydrochloride			C8H11ClFNO2	C1=CC(=C(C(=C1CCN)F)O)O.Cl	POIGRDZSRJLISD-UHFFFAOYSA-N	Yes	NA	207.046	0
129676541	fr144420			C14H18N4O4	CCC=C(C(C)[N+](=O)[O-])C(=NO)CNC(=O)C1=CN=CC=C1	DQTOADVUUKHMKJ-FLKSHCGWSA-N	No	1.6	306.133	0
129717340	GW0072			C37H46N2O4S	CCCCCCCC1N(C(=O)C(S1)CC(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)CCCCC4=CC=C(C=C4)C(=O)O	GHJJBEKMPCOSRH-VLZNPVHKSA-N	No	8.4	614.318	0
129674987	DPP-CNDAC			C45H78N4NaO11P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=NC2=O)N)C#N)O)OC(=O)CCCCCCCCCCCCCCC.[Na+]	QVNDDRKPVNWNRO-GZBMVHLMSA-M	Yes	NA	904.53	0
129669976	galactosylumbelliferone			C15H16O9	C1=CC2=C(C=C1O)OC(=O)C(=C2)C3(C(C(C(C(O3)CO)O)O)O)O	CIWZJPSMFCPHKI-NLRWUALESA-N	No	-1.7	340.079	0
129896695	AKOS032944952			C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-IFPULTQJSA-N	No	0.7	956.113	0
129631902	DRF-1042			C22H22N2O6	[HH].CCC1(C2=C(COC1=O)C(=O)N3C(C4=CC5=CC=CC=C5N=C4C3=C2)OCCO)O	XHMQCPLGVGKYTM-LCOAMIHASA-N	Yes	NA	410.148	0
129628947	fructosyl arginine			C12H24N4O7	C(CC(C(=O)O)NC1(C(C(C(O1)CO)O)O)CO)CN=C(N)N	ZGGMCNYHBFWKED-OLCLWZNLSA-N	No	-5.5	336.164	0
129848990	MC-352			C31H52ClNO8	CCC1C(C=C(C=CC(=O)C(CC(C(C(CCC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)CC=O)C)C)CO.Cl	QGGZJFNKJLDKOJ-LAGGUDCZSA-N	Yes	NA	601.338	0
129831096	N-acetylcysteinylcobalamin			C67H96CoN14O17PS	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.CC(=O)NC(=C(O)[O-])CS.[Co+3]	QOIBTDDQYJNGFO-UHFFFAOYSA-K	Yes	NA	1490.587	0
129893627	DOC Iodide			C21H22IN2O2+	CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC.I	FIZZUEJIOKEFFZ-UHFFFAOYSA-N	Yes	NA	461.073	1
129729861	N,N-dimethyl-N'-(6-methyl-ergoline-8a-yl)-sulfamide hydrochloride			C17H25ClN4O2S	CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)NS(=O)(=O)N(C)C.Cl	WDVZXQMUYKYBTK-BHRPHIPBSA-N	Yes	NA	384.139	0
129695609	16-Hydroxyprogesterone			C21H30O3	CC(=O)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O	LOVNYFVWYTXDRE-HCGZTLJOSA-N	No	3.3	330.219	0
129818861	N-(1-deoxy-d-glucitol-1-yl)-N-methylammonium sodium succinate			C11H22NNaO9	C[NH2+]CC(C(C(C(CO)O)O)O)O.C(CC(=O)[O-])C(=O)[O-].[Na+]	ZAPCVUUTVUDCDR-GPKONXIGSA-M	Yes	NA	335.119	0
129724659	(S,s)-ethylene diamine disuccinate			C10H12N2O8	C1CC(=O)OC(OC1=O)(C2(OC(=O)CCC(=O)O2)N)N	HLLMZISSBXIOQG-UHFFFAOYSA-N	No	-2.7	288.059	0
129628913	Neoeriocitrin			C27H32O15	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O	OBKKEZLIABHSGY-UAJOUXOCSA-N	No	-0.9	596.174	0
130476742	4-Gly-oxytocin			C40H61N11O11S2	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N	NXVSFMWNAKGRDD-LQGOSMBMSA-N	No	-1.8	935.399	0
130476782	Neoagarotetraose			C24H38O19	C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)OC4C5COC4C(C(O5)OC6C(C(OC(C6O)O)CO)O)O)CO)O)O)O	XASQSRDYYCWSME-NWCCWNDLSA-N	No	-6.5	630.201	0
131841430	urolithin A 3-O-glucuronide			C19H15O10-	C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)OC4C(C(C(C(O4)C(=O)[O-])O)O)O	KXBXNRJGUDTJQS-KSPMYQCISA-M	No	1.4	403.067	-1
131841488	isourolithin B			C13H8O3	C1=CC=C2C(=C1)C3=C(C=CC(=C3)O)C(=O)O2	PQRKYQMDMPOUCW-UHFFFAOYSA-N	No	2.7	212.047	0
131841542	3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylate			C14H7O9-	C1=C2C(=C(C(=C1O)O)[O-])C3=C(C(=C(C=C3C(=O)O)O)O)OC2=O	FLZGFQFYDGHWLR-UHFFFAOYSA-M	No	1.4	319.009	-1
131704299	Mangafodipir			C22H30MnN4O14P2	CC1=C(C(=CC(=N1)COP(=O)(O)O)CN(CCN(CC2=CC(=NC(=C2O)C)COP(=O)(O)O)CC(=O)[O-])CC(=O)[O-])O.[Mn+2]	CXFKOLCMCRBYPL-UHFFFAOYSA-L	Yes	NA	691.061	0
131704298	DB06094			C224H304N79O116P19S19	CC1=CN(C(=NC1=N)O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1C(OC(C1OCCOC)N1C=NC2=C1N=CN=C2N)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=NC2=C1NC(=N)N=C2O)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=NC2=C1NC(=N)N=C2O)COP(=S)(O)OC1C(OC(C1OCCOC)N1C=NC2=C1NC(=N)N=C2O)CO)N1C=C(C(=N)N=C1O)C)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=N)N=C1O)C)N1C=NC2=C1NC(=N)N=C2O)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=N)N=C1O)C)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=N)N=C1O)C)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=N)N=C1O)C)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C1N=CN=C2N)OCCOC)OP(=S)(O)OCC1C(C(C(O1)N1C=C(C(=NC1=O)O)C)OCCOC)O	RMTMMKNSPRRFHW-UHFFFAOYSA-N	No	-1	7154.009	0
131712444	ceftizoxime			C13H13N5O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O	NNULBSISHYWZJU-QHDYGNBISA-N	No	0	383.036	0
131954640	25-OH-VD2			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-IZUXQIBKSA-N	No	6	412.334	0
131632470	Amoxicillin sodium			C16H18N3NaO5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)[O-])C.[Na+]	BYHDFCISJXIVBV-ZONSQSGVSA-M	Yes	NA	387.086	0
131633389	UNII-WAT0DDB505			Ca2H4O10S2	O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ca+2].[Ca+2]	DKHYYXRUGXCJIS-UHFFFAOYSA-J	Yes	NA	307.85	0
131841495	Thyrotropin-releasing factor			C16H22N6O4	C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N	XNSAINXGIQZQOO-NDQFZYFBSA-N	No	-2.5	362.17	0
131954673	Actinomycin D, 93%			C62H86N12O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	RJURFGZVJUQBHK-HUZQGMAJSA-N	No	3.8	1254.628	0
131750290	DAUNORUBICIN HYDROCHLORIDE			C27H30ClNO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl	GUGHGUXZJWAIAS-KMXRYQHMSA-N	Yes	NA	563.156	0
131709170	vitamin B12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=C(C4=N5)C)[N-]8)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-QBOHGLHMSA-L	Yes	NA	1354.567	0
131632429	Atropine sulfate			C34H48N2O10S	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.OS(=O)(=O)O	HOBWAPHTEJGALG-WVXSHBQNSA-N	Yes	NA	676.303	0
131770431	12-Hete		HMDB0062287	C20H32O3	CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O	ZNHVWPKMFKADKW-VDLUXKEASA-N	No	5.2	320.235	0
131801045	UNII-77TP3MUJ20			C19H25ClN2O	CN(C)CCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O.Cl	LSIOVHKQUGAGHP-UHFFFAOYSA-N	Yes	NA	332.166	0
131632292	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-YBBURSODSA-N	No	6.9	785.352	0
131704481	PICROTOXIN			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-ZYMHLGHZSA-N	Yes	NA	602.2	0
131632408	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-WJZOWPNHSA-N	Yes	NA	861.378	0
131632347	maltose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-KEUNEUHJSA-N	No	-4.7	342.116	0
131676245	Akebia saponin D			C47H76O18	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C	CCRXMHCQWYVXTE-GLNKYNHISA-N	No	0.8	928.503	0
131839580	Dihydrostreptomycin sulfate			C21H43N7O16S	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O.OS(=O)(=O)O	GSPKOIJAMLDYCY-OWKJSXONSA-N	Yes	NA	681.249	0
131676360	67526-95-8			C34H50O12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-IVRBKYRWSA-N	No	3.6	650.33	0
131632873	lambda-Cyhalothrin			C23H19ClF3NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C	ZXQYGBMAQZUVMI-NLWGTHIKSA-N	No	6.1	449.101	0
131841548	RISTOCETIN			C95H112N8O44+2	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)O)C)OC2=C(C=CC(=C2)C(C(=O)N1)[NH3+])O)C(=O)N6)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)OC)[NH3+])O	VUOPFFVAZTUEGW-FBMDODLCSA-P	No	-6.5	2069.681	2
131704173	colistin			C52H98N16O13	CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O	YKQOSKADJPQZHB-BRLOSWAASA-N	No	-3.3	1154.75	0
131676233	Rebaudioside A			C44H70O23	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O	HELXLJCILKEWJH-PEFCZGMUSA-N	No	-2.8	966.431	0
131846146	Picrotoxin, 98%			C30H34O13	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O	VJKUPQSHOVKBCO-DMRKGALJSA-N	Yes	NA	602.2	0
131954608	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-IRFODQMOSA-N	No	4.3	639.377	0
131709225	Vinblastine sulfate			C46H60N4O13S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	KDQAABAKXDWYSZ-IEGOSMDXSA-N	Yes	NA	908.388	0
131704314	gadoxetate			C23H30GdN3O11	CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O.[Gd+3]	PCZHWPSNPWAQNF-LMOVPXPDSA-K	Yes	NA	682.112	0
131954786	SERMORELIN			C149H246N44O42S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N	WGWPRVFKDLAUQJ-SXNQJIFTSA-N	No	-12.1	3356.822	0
131954634	Cloprostenol sodium			C22H28ClNaO6	C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O.[Na+]	IFEJLMHZNQJGQU-OVPZVXGXSA-M	Yes	NA	446.147	0
131674879	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-VRCNPYAISA-N	No	2.1	842.514	0
131954754	8-bromo-cAMP			C10H12BrN5NaO6P	[H-].C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)O.[Na+]	WBHAQCJMXJAVQJ-LGVAUZIVSA-N	Yes	NA	430.961	0
131712445	CEFTIZOXIME SODIUM			C13H12N5NaO5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	ADLFUPFRVXCDMO-GILAUPEISA-M	Yes	NA	405.018	0
131954782	Pristinamycin			C71H84N10O17	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C.CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	MVTQIFVKRXBCHS-YLFSSFPQSA-N	Yes	NA	1348.602	0
131954647	Diammonium glycyrrhizinate			C42H68N2O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N.N	SPPIIOPGDLITJE-JWTLOSTMSA-N	Yes	NA	856.457	0
131709229	Liraglutide			C172H265N43O51	CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N)C(=O)O	YSDQQAXHVYUZIW-QFQIIJLQSA-N	No	-3.4	3749.95	0
131839611	lactulose			C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O	JCQLYHFGKNRPGE-DJYZFUSFSA-N	No	-4.3	342.116	0
131954624	Rifomycins			C37H45NO12	CC1C=CC=C(C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	BTVYFIMKUHNOBZ-NIRICNDZSA-N	No	4.1	695.294	0
131668508	Valinomycin, 98%			C54H90N6O18	CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C	FCFNRCROJUBPLU-CVZFCLRKSA-N	No	9.1	1110.631	0
131714458	cefdinir			C14H13N5O5S2	C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	RTXOFQZKPXMALH-LESKNEHBSA-N	No	0	395.036	0
131698192	82048-97-3			C79H116N22O17	CCC(C)C(C(=O)NC(CC1=CNC=N1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CNC=N4)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC5=CNC=N5)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N	LNAACUNIBFSGKG-NIHJDLRZSA-N	No	0.6	1644.889	0
131698851	azadirachtin			C35H44O16	CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	FTNJWQUOZFUQQJ-CTYLNXODSA-N	No	-0.6	720.263	0
131668621	Pristinamycin			C71H84N10O17	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C.CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	MVTQIFVKRXBCHS-AEERCWFYSA-N	Yes	NA	1348.602	0
131750285	pirarubicin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-CBFOJMSHSA-N	No	2.7	627.232	0
131751054	Ribosomal protein L7-L12		HMDB0030585	C25H24O9	COC1=C(C=CC(=C1)C2C3CC(C4C2COC4(C3=O)O)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O	PGVCJDNRHYVFET-UHFFFAOYSA-N	No	2	468.142	0
131634860	UNII-1Q73Q2JULR			C12H14Na6O16	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	FOVZHSDJZXPVMT-UHFFFAOYSA-H	Yes	NA	551.967	0
131632115	Butorphanol tartrate			C25H35NO8	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O.C(C(C(=O)O)O)(C(=O)O)O	GMTYREVWZXJPLF-HETVKYOASA-N	Yes	NA	477.236	0
131954761	88899-55-2			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-JDTBEXAXSA-N	No	6	622.408	0
131801262	Pepstatin A			C34H63N5O9	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O	FAXGPCHRFPCXOO-WQILDUGRSA-N	No	3	685.463	0
131750287	17-AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-FJOGZOKLSA-N	No	2.6	585.305	0
131676243	Diammonium glycyrrhizinate			C42H68N2O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N.N	SPPIIOPGDLITJE-YXFMVOHCSA-N	Yes	NA	856.457	0
131842121	methylcobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-FGIXMQGJSA-L	Yes	NA	1343.588	0
131632555	604-33-1			C45H76O2	CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	NAACPBBQTFFYQB-KMJLHODQSA-N	No	15.9	648.585	0
131801373	Madecassoside			C48H78O20	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	BNMGUJRJUUDLHW-VSVAVZEUSA-N	No	-1.2	974.509	0
131704172	Gadobenate			C22H28GdN3O11	C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd+3]	MXZROTBGJUUXID-UHFFFAOYSA-K	Yes	NA	668.096	0
131752638	Diamine Blue		HMDB0039411	C77H124O41	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(C(COC4OC5C(C(OC(C5O)OC6CCC7(C(C6(C)CO)CCC8(C7C=CC9C8(C=CC1(C9CC(CC1)(C)C)C)C)C)C)C(=O)O)O)O)O)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)O)O	PZPHULADDDWLGC-UHFFFAOYSA-N	No	-6.2	1704.762	0
131954763	ABSCISIC ACID			C15H20O4	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	JLIDBLDQVAYHNE-KDSIFHRYSA-N	No	1.6	264.136	0
131750919	Cryptochrome		HMDB0029857	C40H56O3	CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C3C=C4C(CCCC4(O3)C)(C)C	KCYOZNARADAZIZ-IKRNEZJGSA-N	No	10.2	584.423	0
131676362	20350-15-6			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-DRWKLNATSA-N	No	2	280.167	0
131668624	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-DKLHZCHASA-N	No	2.7	507.262	0
131664208	meglumine antimoniate			C7H22NO9Sb	CNCC(C(C(C(CO)O)O)O)O.O.[OH-].[OH-].[OH-].[Sb+3]	YPAUTKZODZLFQM-OVHUINQISA-K	Yes	NA	385.033	0
131954639	Diosbulbin B			C19H20O6	CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6	QEANLIISUSNNDX-OURBUMGBSA-N	No	1.9	344.126	0
131842090	Nedaplatin			C2H6N2O3Pt	C(C(=O)[O-])[O-].[NH2-].[NH2-].[Pt+4]	GRHLMSBCOPRFNA-UHFFFAOYSA-M	Yes	NA	301.003	0
131769923	mycophenolic acid glucuronide		HMDB0060634	C23H28O12	CC1=C(C(=C(C2=C1COC2=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)CC=C(C)CCC(=O)O)OC	BYFGTSAYQQIUCN-WTKPLQERSA-N	No	1.1	496.158	0
131632366	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-PUGPWFHCSA-N	No	1.3	784.461	0
131632397	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-OIVKMXRXSA-N	No	0.1	364.189	0
131664383	15442-64-5			C34H32N4O4Zn	CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)[O-].[Zn+2]	FUTVBRXUIKZACV-UHFFFAOYSA-L	Yes	NA	624.171	0
131676669	168482-23-3			C54H71N15O9	CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C	GGYWLZFXFKFWKL-ONBWQIERSA-N	No	1.3	1073.556	0
131632353	glycodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	WVULKSPCQVQLCU-HGAWZZIISA-N	No	4.3	449.314	0
131750284	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-DMVFBPFZSA-N	No	3.8	809.448	0
131801307	Asiaticoside			C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-RLAOEDLVSA-N	No	0.1	958.514	0
131634522	UNII-H25WJA31XE			C12H21N2O5S2Tc	CCOC(=O)C(C[S-])NCC[N-]C(C[S-])C(=O)OCC.[O-2].[Tc+5]	FKSQMRRBYLXZDE-BZDVOYDHSA-L	Yes	NA	434.996	0
131752902	Hydroxysafflor Yellow A		HMDB0040677	C27H32O16	C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O	IAVUBSCVWHLRGE-VLSWJWCHSA-N	No	-3.5	612.169	0
131632430	Glycyrrhizic acid			C42H62O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C	LPLVUJXQOOQHMX-HADGCLDSSA-N	No	3.7	822.404	0
131674975	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-ZHYPSWCGSA-N	No	-0.1	631.299	0
131954762	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-UKFIIXKLSA-N	No	-0.4	540.184	0
131632558	3063-71-6			C20H31N4O16P	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O	TXCIAUNLDRJGJZ-CEUYIXQXSA-N	No	-6.7	614.147	0
131954773	17-AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-VEUQKDJKSA-N	No	2.6	585.305	0
131632300	Doramectin			C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-GOUFPGHOSA-N	No	4.5	898.508	0
131839562	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-ZJOMISMMSA-N	No	3.4	804.466	0
131632475	hygromycin b			C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-YBHRYHONSA-N	No	-6.6	527.233	0
131632294	MEZLOCILLIN SODIUM			C21H24N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]	GTGQRSIMEUWHPA-SZTAYTFXSA-M	Yes	NA	561.096	0
131852807	3520-42-1			C27H30N2NaO7S2	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)[O-].[Na]	WZRAZHWOVXUHNF-UHFFFAOYSA-N	Yes	NA	581.139	0
131724228	methylcobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-WYVZQNDMSA-L	Yes	NA	1343.588	0
131635452	UNII-V083S0159D			C12H19Na3O17Sb2	[H+].C(C(C1C2C(O[Sb](O2)(O1)O[Sb]34OC(C(O3)C(CO)O)C(O4)C(=O)[O-])C(=O)[O-])O)O.[OH-].[OH-].[Na+].[Na+].[Na+]	XAEGMUOJWUYANO-JZQFZNMZSA-K	Yes	NA	747.84	0
131675183	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-HINYMFHUSA-N	No	0.9	615.304	0
131698409	38213-69-3			C12H10O7V-2	CC1=C(C(=O)C=CO1)[O-].CC1=C(C(=O)C=CO1)[O-].O=[V]	MJEQATZUYUGWHE-UHFFFAOYSA-L	Yes	NA	316.987	-2
131674976	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-QRIZCOCRSA-N	No	0.3	645.315	0
131676767	Chikusetsusaponin V			C48H76O19	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C	NFZYDZXHKFHPGA-UOWPQPKISA-N	No	2.7	956.498	0
131675298	7-AAD, 7-Aminoactinomycin D			C62H87N13O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N	YXHLJMWYDTXDHS-XSGUDHFKSA-N	No	3.1	1269.639	0
131632568	calyculin A			C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-OROLNYDDSA-N	No	1.8	1008.544	0
131632334	Avermectin			C48H72O14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	RRZXIRBKKLTSOM-KTEYOJAVSA-N	No	3.8	872.492	0
131632319	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-OYZXLFCSSA-N	No	3.9	466.176	0
131954667	racanisodamine			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-DGADGQDISA-N	No	0.9	305.163	0
131700712	PBS 57			C50H96N2O9	CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CNC(=O)C)O)O)O)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O)O	LIXVHWQNKBIZBR-ITJDLBCLSA-N	No	14	868.712	0
131750276	Apatinib			C27H31N5O4S	CSO.C=O.C=O.C1CCC(C1)(C#N)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=NC=C4	GEBKOVHLSXKJFP-UHFFFAOYSA-N	Yes	NA	521.21	0
131752532	6',7'-dihydroxybergamottin		HMDB0039066	C21H24O6	CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC(C(C)(C)O)O	IXZUPBUEKFXTSD-JYRVWZFOSA-N	No	3.4	372.157	0
131675195	NA			C31H44K2O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+]	FPJGZZYAZUKPAD-HLOSWHPPSA-L	Yes	NA	846.124	0
131954561	Gip (1-39)			C210H316N56O61S	CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCCN)C(=O)NC(CC6=CNC=N6)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC9=CC=C(C=C9)O)N	URQGMGVMCZCZDR-UHFFFAOYSA-N	No	-24.1	4632.313	0
131839615	Melanotan-1			C80H115N21O21	CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C.CC(=O)O	LBIUKNXYUXOWFF-CRYSLBJVSA-N	Yes	NA	1705.858	0
131668620	Fidaxomicin			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-ZJHJTZDTSA-N	No	6.4	1056.425	0
131954551	74434-59-6			C202H346N56O63S	CCC(C)C(C(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)CNC(=O)C3CCC(=O)N3	ILCVKEBXPLEGOY-UHFFFAOYSA-N	No	-19.8	4598.538	0
131632309	Brusatol			C26H32O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	ZZZYHIMVKOHVIH-FXJNPYINSA-N	No	0.9	520.194	0
131632414	Bardoxolone methyl			C32H43NO4	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C	WPTTVJLTNAWYAO-ZREYCQBLSA-N	No	6.7	505.319	0
131676368	Asiaticoside			C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-NXDSUYQXSA-N	No	0.1	958.514	0
131750179	Levorin			C59H84N2O18	CC1C=CC=CC=CC=CC=CC=CC=CC(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O	OPGSFDUODIJJGF-LIACIYQQSA-N	No	1.8	1108.572	0
131801305	Hederacoside C			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	RYHDIBJJJRNDSX-HQUNQLEMSA-N	No	-2	1220.619	0
131632601	Cereulide			C57H96N6O18	CC1C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)N1)CC(C)C)C(C)C)C(C)C)C)CC(C)C)C(C)C)C(C)C)C)CC(C)C)C(C)C)C(C)C	JWWAHGUHYLWQCQ-BGPAZUQUSA-N	No	10.2	1152.678	0
131675322	xenin			C141H228N38O34S	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CC5=CN=CN5)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CCSC)N.CC(=O)O	RZITYMYGJDRACU-OQVOPOPSSA-N	Yes	NA	3030.703	0
131842169	UNII-D91A4HRG9Y			C26H29FN2O2	C1CN(CCC1CCC(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)CC5=CC=C(C=C5)F	SJUJPEIDAFVFPE-UHFFFAOYSA-N	No	3.6	420.221	0
131954670	senkyunolide I			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-KCJUWKMLSA-N	No	0.5	224.105	0
131770027	5-Hydroxy saxagliptin		HMDB0061099	C18H25N3O3	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O)O)N	GAWUJFVQGSLSSZ-HREDRMPBSA-N	No	-0.5	331.19	0
131750945	Fucosterol		HMDB0030021	C29H48O	CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	OSELKOCHBMDKEJ-ZMRGBFEOSA-N	No	8.9	412.371	0
131954606	Inecalcitol			C26H40O3	CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	HHGRMHMXKPQNGF-VTQYNGMESA-N	No	4.4	400.298	0
131954646	Koumine			C20H22N2O	CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C	VTLYEMHGPMGUOT-KPVUZNDZSA-N	No	2.5	306.173	0
131839588	Milbemycin oxime			C63H88N2O14	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C.CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)OC1C	CKVMAPHTVCTEMM-MSWRLCKUSA-N	Yes	NA	1096.624	0
131634907	UNII-2PP9364507			C66H112Na6O53S6	C(CCS(=O)(=O)[O-])COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)COCCCCS(=O)(=O)[O-])COCCCCS(=O)(=O)[O-])COCCCCS(=O)(=O)[O-])COCCCCS(=O)(=O)[O-])COCCCCS(=O)(=O)[O-])O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]	VNDHXHMRJVTMTK-WZVRVNPQSA-H	Yes	NA	2082.378	0
131676214	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-BXVLNYEOSA-N	No	0.9	615.304	0
131704325	Glubionate calcium			C18H32CaO19	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Ca+2]	YPCRNBPOUVJVMU-DTRXJECDSA-L	Yes	NA	592.116	0
131801657	Cholesteryl arachidonate		HMDB0006726	C47H76O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	IMXSFYNMSOULQS-SFCOZWKYSA-N	No	15.6	672.585	0
131632594	ingenol			C20H28O5	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO	VEBVPUXQAPLADL-XEGXRNGYSA-N	No	0.2	348.194	0
131770452	nLc6Cer		HMDB0062507	C60H105N3O33	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O)NC(=O)C)O	VSLUUOTXHBNIGP-FTUFPPGPSA-N	No	-5.7	1395.663	0
131632521	hecogenin			C27H42O4	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	QOLRLLFJMZLYQJ-BOKWTEBESA-N	No	4.8	430.308	0
131676194	Rebaudioside D			C50H80O28	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O	RPYRMTHVSUWHSV-LTULYMHZSA-N	No	-4.4	1128.484	0
131858022	34-Tyr-bpth (7-34) amide			C158H248N48O40	CCCCC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CN=CN5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)N)NC(=O)C(CC7=CC=CC=C7)N	DJQHGGFNQNKDOP-WUHMHANXSA-N	No	-12.1	3458.888	0
131700257	Nw-hydroxyl-L-arginine dihydrochloride			C6H16Cl2N4O3	C(CC(C(=O)O)N)CN=C(N)NO.Cl.Cl	NWITUXDOZKXKLL-FHNDMYTFSA-N	Yes	NA	262.06	0
131801056	DuP-923			C23H31Cl2N3O2	C1CCN(C1)CC2=CC(=CC(=C2O)CN3CCCC3)C(=O)NC4=CC=CC=C4.Cl.Cl	AVUJXOYXZQMMFP-UHFFFAOYSA-N	Yes	NA	451.179	0
131635025	UNII-F0R1QK73KB			C72H100CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	OAJLVMGLJZXSGX-NDSREFPTSA-L	Yes	NA	1578.658	0
131954651	Falcarindiol			C17H24O2	CCCCCCCC=CC(C#CC#CC(C=C)O)O	QWCNQXNAFCBLLV-DLBZAZTESA-N	No	4.4	260.178	0
131632590	Columbin			C20H22O6	CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5	AALLCALQGXXWNA-VSPHSBEKSA-N	No	2.2	358.142	0
131632412	Bulleyaconitine A			C35H49NO9	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6C(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC	YRECILNLFWZVRM-UEAYOEHXSA-N	No	2.5	627.341	0
131632403	Diosbulbin B			C19H20O6	CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6	QEANLIISUSNNDX-KGWWYWFZSA-N	No	1.9	344.126	0
131673797	Benzoylmesaconine			C31H43NO10	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	PULWZCUZNRVAHT-NBALASBXSA-N	No	-0.7	589.289	0
131841570	Cefoselis sulfate			C19H22N8O10S3-2	CON=C(C1=CSC(=N1)N)C(=NC2C3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)[O-])[O-].OS(=O)(=O)O	LZOLCSVRFKCSEM-VIPNVKMVSA-L	Yes	NA	618.062	-2
131676164	Cimicifugoside			C37H54O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	XUJMHSCMPCZWOV-UTZMWUICSA-N	No	2.6	674.367	0
131635023	UNII-E2287TKU04			C48H64F2O13	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C.CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C)O)C)O)F)C.O	DCOUWUSOXCIOBZ-ZEPOYHJSSA-N	Yes	NA	886.431	0
131801265	PX-866			C29H35NO8	CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CN(CC=C)CC=C)C4=C(C3=O)O)COC)C)C	QIUASFSNWYMDFS-HTQCQMLJSA-N	No	1.7	525.236	0
131635142	UNII-1N3H74AYTK			C42H56N2O8+2	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)CC5CC5.C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)CC5CC5	OWONBGLBQNAGBW-IWKXQZSGSA-N	Yes	NA	716.404	2
131674262	136849-88-2			C65H106O32	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O	BGTCFSJRFQXBHW-WZJOSPGKSA-N	No	-3.5	1398.667	0
131709224	l-685,458			C39H52N4O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O	MURCDOXDAHPNRQ-NBQQVWMASA-N	No	5.9	672.389	0
131698563	20|A-Hydroxy Cholesterol			C27H46O2	CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O	MCKLJFJEQRYRQT-HRQFAISJSA-N	No	6.9	402.35	0
131954675	TAPI-1			C26H37N5O5	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)NCCN	AWNBSWDIOCXWJW-PNWAUMQTSA-N	No	1.3	499.279	0
131704245	2S,4R-4-Methylglutamate			C6H10NO4-	CC(CC(C(=O)O)N)C(=O)[O-]	KRKRAOXTGDJWNI-DMTCNVIQSA-M	No	-2.3	160.061	-1
131636631	Polyphyllin B			C51H82O20	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1	OZIHYFWYFUSXIS-ASVLXYPKSA-N	No	0.2	1014.54	0
131675179	Curdione			C15H24O2	CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C	KDPFMRXIVDLQKX-QWHCGFSZSA-N	No	2.7	236.178	0
131698412	Cucurbitacin D			C30H44O7	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C	SRPHMISUTWFFKJ-PBRSXFGKSA-N	No	2.1	516.309	0
131673970	picrotoxinin			C15H16O6	CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C	PIMZUZSSNYHVCU-CVJCDERQSA-N	No	0.5	292.095	0
131666138	17010-70-7			C15H26BrN3O	CC[N+](CC)(CC)CCN=C(C1=CC=C(C=C1)N)[O-].Br	IUYQUEUPABJPOI-UHFFFAOYSA-N	Yes	NA	343.126	0
131675963	41758-69-4			C38H47NO18	CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C	QIHHQEWWGMEJTH-BFNDUZCFSA-N	No	0.5	805.279	0
131801310	Gracillin			C45H72O17	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	YQEMAEKYNNOCBY-OZKJPJHVSA-N	No	1.4	884.477	0
131676201	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-DNHJQEMISA-N	No	1.8	322.168	0
131676225	Dipsacoside B			C53H86O22	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O	GFPLPBCJRRNZHM-ARDQMHBASA-N	No	-0.3	1074.561	0
131664245	Eupalinolide A			C24H30O9	CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2	HPWMABTYJYZFLK-CVACBEFHSA-N	No	1.2	462.189	0
131673798	Benzoylaconine			C32H45NO10	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	DHJXZSFKLJCHLH-XOZLUCDQSA-N	No	-0.3	603.304	0
131751049	Resveratroloside		HMDB0030565	C20H22O8	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O	RUOKEYJFAJITAG-UPHRSURJSA-N	No	1.7	390.131	0
131675175	Benzoylmesaconine			C31H43NO10	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	PULWZCUZNRVAHT-WSMYQAMTSA-N	No	-0.7	589.289	0
131676121	Pseudoginsenoside F11			C42H72O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O	JBGYSAVRIDZNKA-SYFJWYKESA-N	No	1.9	800.492	0
131801332	Dipsacoside B			C53H86O22	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O	GFPLPBCJRRNZHM-ZPTLBUJZSA-N	No	-0.3	1074.561	0
131668531	Emamectin benzoate			C56H81NO15	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O	GCKZANITAMOIAR-FKSGJERMSA-N	Yes	NA	1007.561	0
131676026	Zederone			C15H18O3	CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C	CVIVANCKIBYAOP-LSDHHAIUSA-N	No	2.5	246.126	0
131801303	Anemoside B4			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O	OUHBKBTZUPLIIA-HIFZIAHMSA-N	No	-1.2	1220.619	0
131750203	Chromomycin			C57H82O26	CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O	ZYVSOIYQKUDENJ-ASUJBHBQSA-N	No	2.3	1182.509	0
131632597	Isosilybin			C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	FDQAOULAVFHKBX-NFUGKBHHSA-N	No	2.4	482.121	0
131674261	Vanadyl(IV) acetylacetonate, 99%			C10H16O5V	CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].O.[V+2]	DKHLKZMCKOJMTD-SUKNRPLKSA-L	Yes	NA	267.044	0
131700204	Isotachysterol			C28H44O	CC1=C(CC(CC1)O)C=CC2=C3CCC(C3(CCC2)C)C(C)C=CC(C)C(C)C	WHIQZYTVWTZJNO-PZGFGKBJSA-N	No	6.9	396.339	0
131674266	Aconine			C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-BNJQLZKQSA-N	No	-2.5	499.278	0
131676220	23643-61-0			C52H84O22	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C	JXTOWLUQSHIIDP-BZTLFDTHSA-N	No	-1.1	1060.545	0
131634516	Sodium tauroglycocholate			C28H47N2NaO8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	PUODKHBECQMSKY-DWMSOJHFSA-M	Yes	NA	594.295	0
131954644	Cucurbitacin D			C30H44O7	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C	SRPHMISUTWFFKJ-UBPIWRGHSA-N	No	2.1	516.309	0
131954443	Rova-t			C78H108N10O25S	CC1=CN2C(C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N(C(C6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)CC(C8=O)SCC(C(=O)O)N)OC	NQUUPTGRJYIXSL-YPDXTJLXSA-N	No	-1.6	1616.721	0
131770447	Epheta		HMDB0062479	C20H32O4	CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O	DWNBPRRXEVJMPO-RZBQNFRCSA-N	No	4.3	336.23	0
131750922	Xylobiose		HMDB0029894	C10H18O9	C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O	LGQKSQQRKHFMLI-BIDIDBDVSA-N	No	-4	282.095	0
131848320	2'-O-Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)OC(=O)C7=CC=CC=C7)O	LYPYOTHXDUDQAL-HRCYFWENSA-N	No	1.2	584.189	0
131714145	Calcium L-Threonate			C4H7CaO5-	C(C(C(C(=O)[O-])O)O)O.[Ca]	IMYZCYXTVFOXAQ-LJUKVTEVSA-M	Yes	NA	174.992	-1
131632586	Curcumol			C15H24O2	CC1CCC2C13CC(C(O3)(CC2=C)O)C(C)C	QRMPRVXWPCLVNI-YYJFMHSASA-N	No	2.8	236.178	0
131751730	Ganoderenic Acid A		HMDB0035381	C30H42O7	CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O	OVUOUFPIPZJGME-GDNBJRDFSA-N	No	2.3	514.293	0
131954663	Specnuezhenide			C31H42O17	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O	STKUCSFEBXPTAY-KCWGXYKVSA-N	No	-2.2	686.242	0
131637869	89270-23-5			C61H109N11O12	CCC1C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C	MIIRLHRXLLVIMF-HITJBXDMSA-N	No	7.3	1187.826	0
131664148	Acetylacetone Vanadium(IV)oxy Salt			C10H18O4V+2	CC(=CC(=[OH+])C)[OH2+].CC(=CC(=O)C)O.[V]	OMBHOHZFQAHZFE-FDGPNNRMSA-P	Yes	NA	253.064	2
131751704	Cucurbitaxanthin A		HMDB0035319	C40H56O3	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(O2)CC3(C)O)(C)C)C)C	LMIFPRVTIOZTJN-NYORYHGYSA-N	No	10.3	584.423	0
131954778	1065559-56-9			C18H14O8	C1=CC(=C(C=C1C=C(C2=C(C=CC(=C2O)O)C=CC(=O)O)C(=O)O)O)O	OAHRXWZJURTMHG-OJKREEDWSA-N	No	2	358.069	0
131874235	Senkyunolide H			C12H16O4	CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1	DQNGMIQSXNGHOA-LDYMZIIASA-N	No	0.5	224.105	0
131699286	10-Desacetyl Paclitaxel			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-OGEHAPFJSA-N	No	1.9	811.32	0
131676043	37905-08-1			C20H26O4	CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C	SOVOCMGDFRGRKF-GWSIXEQYSA-N	No	3.2	330.183	0
131752172	Terniflorin		HMDB0037347	C30H26O12	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O	WPQRDUGBKUNFJW-XCVCLJGOSA-N	No	2.6	578.142	0
131723189	Ferrocenium			C10H11Fe+	C1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]	PXJKYWSCRYUSBQ-UHFFFAOYSA-N	Yes	NA	187.021	1
131801378	Tussilagone			C23H34O5	CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C	CFUPNMDNSQIWBB-MEOOPNSQSA-N	No	4.1	390.241	0
131751996	Xanthatin		HMDB0036473	C15H18O3	CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2	RBRPTFMVULVGIC-PLNGDYQASA-N	No	2.1	246.126	0
131632593	KS-00001EYG			C19H32O3	CC12CCC3C(C1CCC2O)CC(C4C3(CCC(C4)O)C)O	OFAZPSYXUKIJIK-VRGHFYRGSA-N	No	2.8	308.235	0
131675936	(Diacetyl)-a-MSH			C79H111N21O20S	CC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(COC(=O)C)NC(=O)C	HVKPKJWSDNREBR-AJXWOIMWSA-N	No	-3.7	1705.803	0
131632596	Cinobufotalin			C26H34O7	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6	KBKUJJFDSHBPPA-VSQZMLIESA-N	No	2.1	458.23	0
131676202	Tenuifolin			C36H56O12	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C	DBJLNNAUDGIUAE-RSZMYXJASA-N	No	2.2	680.377	0
131801374	Nuezhenide			C31H42O17	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O	STKUCSFEBXPTAY-XFQLMFQHSA-N	No	-2.2	686.242	0
131675182	Gracillin			C45H72O17	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	YQEMAEKYNNOCBY-FRTAJLOPSA-N	No	1.4	884.477	0
132274082	Cyclosporin A, 98%			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-WIUPBDCUSA-N	No	7.5	1201.841	0
132275123	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-ARHGZDKGSA-N	No	5.7	414.313	0
132477936	GENTAMYCIN			C21H43N5O7	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC	CEAZRRDELHUEMR-ZMRLYRBASA-N	No	-4.1	477.316	0
132494073	9047-55-6			C62H84N14O17S2	CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(C)N	YNQKMDDGZLLKHF-YNRRMKRJSA-N	No	-5	1360.558	0
132274946	Verbascoside			C29H36O15	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O	FBSKJMQYURKNSU-FNZCHUJFSA-N	No	-0.5	624.205	0
132274895	Ganglioside GM3			C59H108N2O21	CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O	UIKPUUZBQYTDRX-VKRLIGGOSA-N	No	7.7	1180.744	0
132274074	DAPTOMYCIN			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-ZSHVEGHUSA-N	No	-5.1	1619.71	0
132399062	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-LCGKGSNQSA-N	No	1.3	784.461	0
132451863	87096-84-2			C52H73N15O12S	CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN	YPFNACALNKVZNK-NKTONTBSSA-N	No	-1.6	1131.528	0
132274070	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-VYCIWTNRSA-N	No	5.6	1029.602	0
132274095	Mertansine			C35H48ClN3O10S	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O	ANZJBCHSOXCCRQ-HXMKWQNGSA-N	No	2.2	737.275	0
132274956	N1129			C47H80O18	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C	LLPWNQMSUYAGQI-AFOOGMJESA-N	No	1.1	932.534	0
132451910	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-ZSLLRAOYSA-N	No	3.1	298.178	0
132276597	5-hydroxylysinonorleucine			C12H25N3O5	CC(CCC(C(=O)O)N)NC(CCC(CN)O)C(=O)O	BJACJWXYKGBVRX-ZWBYMXEOSA-N	No	-6.1	291.179	0
132274080	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-GPSAUHQHSA-N	No	4.2	834.545	0
132350832	Chiisanoside			C48H74O19	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CC7C8C(C6(CC5)C)(CCC(C8(C(CC(=O)O7)O)C)C(=C)C)C)C(=C)C)O)O)O)CO)O)O)O	JVLBOZIUMGNKQW-WTPFMMGYSA-N	No	1.1	954.482	0
132477934	Irl-1038			C68H92N14O15S2	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)C(C)C)N	OETKRDJJNWJFOP-FAYOUAAYSA-N	No	2.6	1408.631	0
132399067	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-MWEFBXKJSA-N	No	4.4	490.366	0
132472115	TC 2559			C24H38N2O17	CCOC1=CN=CC(=C1)C=CCCNC.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O	ZAQJYUXNYQLHRR-ODCXUDHGSA-N	Yes	NA	626.217	0
132274085	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-FDEBZETHSA-N	No	4.2	834.545	0
132399076	Ddhads			C28H35KO10	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+]	ASSFASHREXZFDB-YKMUCVIFSA-M	Yes	NA	570.187	0
132274084	1392-21-8			C35H59NO13	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)O	XYJOGTQLTFNMQG-XMWOZFRUSA-N	No	0.5	701.399	0
132285194	Isocyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)OC(C(C(=O)N1)NC)C(C)CC=CC)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	QEKLELUAISGHEL-IMVLJIQESA-N	No	7.6	1201.841	0
132472048	U 74500E			C47H65N5O10	CCN(CC)C1=C(N=C(C=C1)N(CC)CC)N2CCN(CC2)CC(=O)C3C(CC4C3(CC=C5C4CCC6=CC(=O)C=CC65C)C)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	ACECWJSJHGOMII-VPBIBWEHSA-N	Yes	NA	859.473	0
132477935	Milbemycin oxime			C63H88N2O14	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C.CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)OC1C	CKVMAPHTVCTEMM-BWEFWJPRSA-N	Yes	NA	1096.624	0
132399079	Jujuboside B			C52H84O21	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)O)O)O)O)O)O	OAVAUZCEOWCYCC-NDPUWQKXSA-N	No	0.5	1044.551	0
132472083	M50367			C20H22N2O3	CCOC(=O)CC(C1=C2C(=CC=C1)NC(=N2)CCC3=CC=CC=C3)O	JGABLCCPSPJIEI-QGZVFWFLSA-N	No	3.1	338.163	0
132276561	1-[(2-bromophenyl)sulfonyl]-5-methoxy-3-[(4-methyl-1-piperazinyl)methyl]-1h-indole dimesylate monohydrate			C23H30BrN3O10S3	CN1CCN(CC1)CC2=C(N(C3=C2C(=C(C=C3)OC)OS(=O)(=O)C)S(=O)(=O)C4=CC=CC=C4Br)OS(=O)(=O)C.O	USZAFCAJHHRTEC-UHFFFAOYSA-N	Yes	NA	683.028	0
132282645	16,16-dimethyl Prostaglandin E1			C22H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	RQOFITYRYPQNLL-MBBBXKNCSA-N	No	4	382.272	0
132472990	Cholesteryl acetate			C29H48O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C	XUGISPSHIFXEHZ-JWAONGLTSA-N	No	9.1	428.365	0
132477931	CTOP			C50H67N11O11S2	CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O	PZWWYAHWHHNCHO-GHIBLGOGSA-N	No	0.5	1061.446	0
132477949	DOXO-EMCH			C37H42N4O13	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)CCCCCN6C(=O)C=CC6=O)CO)O)N)O	OBMJQRLIQQTJLR-CJJYLCSASA-N	No	1.3	750.275	0
132451866	Ammonium thiolactate			C3H9NO2S	CC(C(=O)O)S.N	VHFSMDHANDABQK-DKWTVANSSA-N	Yes	NA	123.035	0
132477948	Dinophysistoxin-1			C45H70O13	CC1CCC2(C(CCCO2)C)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	CLBIEZBAENPDFY-VHUXNSPSSA-N	No	3.8	818.482	0
132399075	Eleutheroside E			C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-LIUKETFXSA-N	No	-1.4	742.268	0
132451906	ANTI-INFLAMMATORYPEPTIDE1			C45H82N12O14S2	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N	XVZUZGWPOCVGGZ-VPOMBDCZSA-N	No	-7.3	1078.551	0
132451908	SUBSTANCEP(4-11)			C46H67N11O10S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3	XVTHVTVZLLFSPI-DUGQUBRMSA-N	No	-0.1	965.479	0
132274098	Dichloro(1,2-diaminocyclohexane)platinum(II)			C6H12Cl2N2Pt	C1CCC(C(C1)[NH-])[NH-].[Cl-].[Cl-].[Pt+4]	UUERTZXRKZEANK-UHFFFAOYSA-L	Yes	NA	377.003	0
132471274	Amarogentin			C29H30O13	C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4C5=CC(=CC=C5)O)O)O	DBOVHQOUSDWAPQ-PRYCNWQVSA-N	No	2.4	586.169	0
132427648	151272-15-0			C42H67N11O11S	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CCSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)N)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)N)CC(=O)N)C(C)O	QEFQIGQJUGMXCA-NZVKYZORSA-N	No	-1.7	933.474	0
132477941	Amarogentin			C29H30O13	C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4C5=CC(=CC=C5)O)O)O	DBOVHQOUSDWAPQ-ZKZDYNKPSA-N	No	2.4	586.169	0
132129101	SCHEMBL19598840			C7H15N3O7P2	C1=C(N=CN1CC(O)(P(=O)(O)O)P(=O)(O)O)CCN	BKQGEHOJAPRMON-UHFFFAOYSA-N	No	-7.2	315.039	0
132427646	(Cort-Co)-E			C32H35Co2N2O12-	CC12CCC(=NOCC(=O)NCC#[C-])C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]	ZUDGWNQCMQEDLX-CNFZJXANSA-N	Yes	NA	757.085	-1
132989384	cefuroxime axetil			C20H22N4O10S	CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N	KEJCWVGMRLCZQQ-FWKRKWKOSA-N	No	0.9	510.106	0
132987618	ALENDRONATE SODIUM			C4H14NNaO7P2	[H-].C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN.[Na+]	JPSGCQXGIKYARD-UHFFFAOYSA-N	Yes	NA	273.014	0
132989527	cyanidin-3-o-glucoside chloride			C21H21ClO11	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]	YTMNONATNXDQJF-YPMWAIJBSA-N	Yes	NA	484.077	0
132991793	veratridine			C36H51NO11	CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O	FVECELJHCSPHKY-IBETYFJASA-N	No	1	673.346	0
132983330	Dynorphin B			C74H115N21O17	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	AGTSSZRZBSNTGQ-LHPOXYLSSA-N	No	-3.6	1569.878	0
132580645	(2S,6S)-Hydroxynorketamine			C12H14ClNO2	C1CC(C(=O)C(C1)(C2=CC=CC=C2Cl)N)O	CFBVGSWSOJBYGC-KFJBMODSSA-N	No	1.5	239.071	0
132578495	LY2881835			C33H33NO3	CC#CC(CC(=O)O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)CN3CCC4(CC3)C=CC5=CC=CC=C45	FHRWHNJJQGSCQC-GDLZYMKVSA-N	No	4.1	491.246	0
132603752	MAP5			C79H72N6O10	COC1=CC2=C(C=C1CC3=CC(=C(CC4=CC(=C(CC5=C(C=C(CC6=C(C=C(C2)C(=C6)OC)OC)C(=C5)OCC7=CN(N=N7)CC8=C9C=CC=CC9=CC1=CC=CC=C18)OCC1=CN(N=N1)CC1=C2C=CC=CC2=CC2=CC=CC=C21)C=C4OC)OC)C=C3OC)OC)OC	VONIBZDGZWFHTM-UHFFFAOYSA-N	No	16.1	1264.531	0
132940892	Butirosin			C21H41N5O12	C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N	XEQLFNPSYWZPOW-JRKQIJRPSA-N	No	-7.3	555.275	0
132937875	2-Hydroxyethyl-beta-cyclodextrin			C57H100O42	CC(COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCCO)COCCO)COCCO)COCCO)COCCO)COCCO)O)O)O	OHLHRFDWOGJNQC-ZCRMBPBLSA-N	No	-15.6	1456.569	0
132567298	TY-51924			C14H19N4NaO5S	CC1=NC2=C(CCCCC2COS(=O)(=O)O)C=C1C(=NC(=N)N)[O-].[Na+]	ZLKLPVRVDNGUND-UHFFFAOYSA-M	Yes	NA	378.097	0
132565298	42-Hydroxypalytoxin			C129H223N3O55	CC1CC2(C(OC(C1)(O2)CCCCCCCC(C(C3C(C(C(C(O3)(CC(C(C)C=CC(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(C=CC=CCC(C(C(CC=CC(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)C=CC(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(C(=CC(CC(C)C(C(=O)NC=CC(=O)NCCCO)O)O)C)O)O)O)O)O)O)O)O)O)O)C	AFGYWOQMAMWZKR-FYBMJKIMSA-N	No	-7	2695.478	0
132961375	OP-1118			C48H68Cl2O17	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)O)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	MWZWKUKATWMWGS-CERXHQKDSA-N	No	4.8	986.383	0
132581140	Cotyledoside			C31H42O10	CC1C(C2(C(C(O1)OC3CC4CC5C6(O5)C(C4(CC3O2)C)CCC7(C6(CCC7C8=COC(=O)C=C8)O)C)O)OC)O	QHKQFMBHXNVPCG-RCTKRUOBSA-N	No	1	574.278	0
132585245	DS79182026			C18H15N5O3	CC1=C(C(=NN1)C2=CC=CC=N2)C3=CC4=C(C=C3)C(=NO4)NC(=O)OC	DPEMJYBAOGGQLV-UHFFFAOYSA-N	No	2.6	349.117	0
133081968	GTPL9897			C18H23F3N2O3	CCC(=O)N1CCC(CC1)C(=O)NCC2=C(C=C(C=C2)OC)C(F)(F)F	IJNCJYJSEFDKFC-UHFFFAOYSA-N	No	2.3	372.166	0
133126489	Noradrenaline bitartrate			C12H17NO9	C1=CC(=C(C=C1C(CN)O)O)O.C(C(C(=O)O)O)(C(=O)O)O	WNPNNLQNNJQYFA-HORCDNLXSA-N	Yes	NA	319.09	0
133109093	potassium canrenoate			C22H29KO4	CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC4(CCC(=O)[O-])O)C.[K+]	JTZQCHFUGHIPDF-FQHFPHGUSA-M	Yes	NA	396.17	0
133126830	vinblastine			C46H58N4O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	JXLYSJRDGCGARV-PFZUDZJTSA-N	No	3.7	810.42	0
133126842	Sodium alginate			C6H9NaO7	C1(C(C(OC(C1O)O)C(=O)[O-])O)O.[Na+]	MSXHSNHNTORCAW-IIRBOYOLSA-M	Yes	NA	216.025	0
133109136	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-QDWCCQHZSA-N	No	1	915.519	0
133121268	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-HJDDIJSZSA-N	Yes	NA	861.378	0
133109198	83905-01-5			C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-JTVLILAJSA-N	No	4	748.509	0
133112890	budesonide			C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-LOZNJMSRSA-N	No	2.5	430.236	0
133126841	CALCIUM ALGINATE			C18H24CaO19	C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)[O-])O)O)O)O)O)C(=O)[O-])O)O.[Ca+2]	OKHHGHGGPDJQHR-PXGLGWDYSA-L	Yes	NA	584.054	0
133126788	7698-93-3			C22H28O5	CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O	YJPIDPAGJSWWBE-FEEZOJJESA-N	No	4	372.194	0
133108869	GOLD SODIUM THIOMALATE			C4H6AuNaO4S	C(C(C(=O)O)S)C(=O)O.[Na].[Au]	AATVVBHCZDQBFG-UHFFFAOYSA-N	Yes	NA	369.955	0
133109195	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-NBRMVVHPSA-N	No	2	560.273	0
133268473	concanamycin a			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-WRQJPNDLSA-N	No	6	865.519	0
133124921	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-CXNMXRRLSA-N	No	-0.2	925.503	0
133109148	glycodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	WVULKSPCQVQLCU-PXIRHYDXSA-N	No	4.3	449.314	0
133126837	88899-55-2			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-LVGZAHSWSA-N	No	6	622.408	0
133065662	TEICOPLANIN			C88H97Cl2N9O33	CCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O	BJNLLBUOHPVGFT-CAYRISATSA-N	No	0.5	1877.557	0
133268477	70563-58-5			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-HYKLGOSOSA-N	No	1.8	574.289	0
133124944	Hydroquinidine hydrochloride			C20H27ClN2O2	CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O.Cl	MULXTQKDWYBJMO-SPGRGVHHSA-N	Yes	NA	362.176	0
133065658	Acetyl pepstatin			C33H61N5O11	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C)O.CC(=O)O	ZISCOJQELZEANN-CFWBHBOOSA-N	Yes	NA	703.437	0
133109990	7-Aminoactinomycin D			C62H87N13O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N	YXHLJMWYDTXDHS-IYYIOUBUSA-N	No	3.1	1269.639	0
133126726	69552-46-1			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	XZFRIPGNUQRGPI-GRIBHNIZSA-N	No	3.2	350.246	0
133119393	(D-ALA1)-PEPTIDET			C35H55N9O16	CC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(C)N)O	IWHCAJPPWOMXNW-KGPHNZJCSA-N	No	-8.6	857.377	0
133126631	56985-32-1			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O	DJKDIKIDYDXHDD-WTODYLRWSA-N	No	3.9	350.246	0
133117804	Kemptide			C32H61N13O9	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)O)N	WIGDGIGALMYEBW-YTAOHXRWSA-N	No	-5.7	771.472	0
133268492	Tildipirosin			C41H71N3O8	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CCCCC3)C)C)CN4CCCCC4	HNDXPZPJZGTJLJ-HJRIKNKMSA-N	No	4.3	733.524	0
133109022	Bardoxolone methyl			C32H43NO4	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C	WPTTVJLTNAWYAO-OYWPANLISA-N	No	6.7	505.319	0
133126366	Saikosaponin A			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O	KYWSCMDFVARMPN-VNHWVQAVSA-N	No	2.5	780.466	0
133109028	Loteprednol etabonate			C24H31ClO7	CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)OCCl	DMKSVUSAATWOCU-SVKPWJOZSA-N	No	3.9	466.176	0
133065457	8-Trp-somatostatin			C70H100N18O19S2	CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O	GETXRPJZGXATGS-ZJXUMKKLSA-N	No	-4.7	1560.685	0
133268469	Bafilomycin A1 from Streptomyces griseus			C35H58O9	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C	XDHNQDDQEHDUTM-XRCNURIOSA-N	No	6	622.408	0
133126757	75790-53-3			C46H72N14O10	CCC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	WRPLGMBDXVBPEG-ALNUISPPSA-N	No	-3.7	980.556	0
133124997	19313-28-1			C20H36O5	CCCCCC(CCC1C(CC(=O)C1CCCCCCC(=O)O)O)O	DPOINJQWXDTOSF-PVEMLNBOSA-N	No	3.6	356.256	0
133126370	Saikosaponin D			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O	KYWSCMDFVARMPN-AJLCPVJSSA-N	No	2.5	780.466	0
133126507	37691-11-5			C27H44N10O6	CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O	SDNYTAYICBFYFH-BJODSLRWSA-N	No	-2.7	604.345	0
133065490	Bpth (1-30)			C159H257N47O45S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC3=CN=CN3)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(C)N	VUBUAHHUDGCHIN-LPJXTDOQSA-N	No	-16.7	3609.874	0
133268486	Ridaforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-GAFNQWMWSA-N	No	5.9	989.563	0
133126488	35048-47-6			C20H25NO5	CC12CCC3C(C1CCC2O)CC(=NOCC(=O)O)C4=C3C=CC(=C4)O	AWARIMYXKAIIGO-NDRCJZROSA-N	No	3	359.173	0
133126588	Methylandrostenediol			C20H32O2	CC12CCC(CC1=CCC3C2CCC4(C3CCC4(C)O)C)O	WRWBCPJQPDHXTJ-UVIHBWEYSA-N	No	3.7	304.24	0
133126689	ERYTHROMYCIN STEARATE			C55H103NO15	CCCCCCCCCCCCCCCCCC(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	YAVZHCFFUATPRK-AZKQXTGOSA-N	Yes	NA	1017.733	0
133082949	UNII-MT8A6L0XH2			C26H49FeN6O11S	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)[O-])[O-])[O-].CS(=O)(=O)O.[Fe+3]	CKRVVAGYYHGSIZ-UHFFFAOYSA-N	Yes	NA	709.253	0
133109089	Glycyrrhetinic acid(Enoxolone)			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-QHUKQBNOSA-N	No	6.4	470.34	0
133109138	prednisolone sodium phosphate			C21H27Na2O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]	VJZLQIPZNBPASX-ZWGKCJGLSA-L	Yes	NA	484.124	0
133268488	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-SDNZAEJFSA-N	No	5.4	769.44	0
133126421	25405-85-0			C34H36O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6	FQHYQCXMFZHLAE-RRPXBSQNSA-N	No	3.6	572.241	0
133114342	87893-54-7			C20H30O4	CCCCCC(CC=C1C(C=CC1=O)CC=CCCCC(=O)O)O	TUXFWOHFPFBNEJ-WHXWOHPASA-N	No	3.9	334.214	0
133126368	20839-06-9			C34H54O7	CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)O)O)C	XLCISDOVNFLSGO-NCKVVFCOSA-N	No	6	574.387	0
133126706	TRIAMCINOLONE DIACETATE			C25H31FO8	CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)OC(=O)C)O	XGMPVBXKDAHORN-DTWSXKJOSA-N	No	1.9	478.2	0
133268485	Quinomycin A			C51H64N12O12S2	CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C	AUJXLBOHYWTPFV-DVLQDTNHSA-N	No	2.7	1100.421	0
133121274	Sodium tauroglycocholate			C28H47N2NaO8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	PUODKHBECQMSKY-QLGJMGJKSA-M	Yes	NA	594.295	0
133065524	6-Lys-10-N-Et-glynh2-LHRH			C61H88N18O13	CCN(CC(=O)N)C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	JBVQUXMHUUQLCZ-NBXCRWJHSA-N	No	-1.7	1280.678	0
133082078	Aekol			C60H88O5	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=CC(=O)C2=CC=CC=C2C1=O.CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	PWSZSZJBVQXJIX-IKHZIZRMSA-N	Yes	NA	888.663	0
133109173	NA			C19H23ClFNO3	COC1=C(C=CC(=C1)OCC2CNCCC2C3=CC=C(C=C3)F)O.Cl	PGJCQXLUEIEIFE-RVXRQPKJSA-N	Yes	NA	367.135	0
133108897	1344-59-8			H4O8U3	O[U](=O)(=O)O.O[U](=O)(=O)O.[U]	YAJJDUIFMWHKRP-UHFFFAOYSA-J	Yes	NA	846.143	0
133126848	methyl 2-hydroxyethyl cellulose			C34H66O24	COCC1C(C(C(C(O1)OC2C(OC(C(C2OC)OC)OC)COC)OC)OC)OC.C(CO)O.C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	JTWZVKMWOCBJEV-KLLFFGQPSA-N	Yes	NA	858.394	0
133082069	Antibiotic A 40926			C71H66Cl2N8O27	CNC1C2=CC(=C(C=C2)O)OC3=CC(=C(C(=C3)C4C(=O)NC5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)C(C8C(=O)NC(C9=CC(=CC(=C9C2=CC(=CC=C2)C(C(=O)N8)NC5=O)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)O)O)Cl)OC2C(C(C(C(O2)C(=O)O)O)O)N)OC2=CC=C(CC(C(=O)N4)NC1=O)C=C2)Cl)O	BEVDFPMXVNOQBI-AXNWEOKVSA-N	No	-3.4	1532.341	0
133562734	monensin			C36H62O11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C	GAOZTHIDHYLHMS-JDGPCUDISA-N	No	4.2	670.429	0
133701186	Strontium ranelate			C24H18N4O16S2Sr	C(C1=C(SC(=C1C#N)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)[O-].C(C1=C(SC(=C1C#N)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)[O-].[Sr+2]	KVJIIORUFXGTFN-UHFFFAOYSA-L	Yes	NA	769.922	0
133562634	bleomycin a2			C55H84N17O21S3+	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O	OYVAGSVQBOHSSS-JGLJZGCBSA-O	No	-7.5	1414.519	1
133640187	Paclitaxel, 99+%			C47H51NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	RCINICONZNJXQF-KZBGKPSISA-N	No	2.5	853.331	0
133602833	DESMOPRESSIN			C46H64N14O12S2	C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	NFLWUMRGJYTJIN-WEADNEMXSA-N	No	-4	1068.427	0
133562683	fumonisin b1			C34H59NO15	CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	UVBUBMSSQKOIBE-WLSQKSOISA-N	No	-0.5	721.388	0
133640186	TEICOPLANIN			C88H97Cl2N9O33	CCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O	BJNLLBUOHPVGFT-ILMADLNUSA-N	No	0.5	1877.557	0
133698931	NEUROTENSIN			C78H121N21O20	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5	PCJGZPGTCUMMOT-RKIQZOPMSA-N	No	-3.7	1671.91	0
133687818	ceftazidime			C22H22N6O7S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]	ORFOPKXBNMVMKC-CEZXYXJGSA-N	No	0.4	546.099	0
133612272	(+)-Brusatol			C26H32O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	ZZZYHIMVKOHVIH-YDCQDUJGSA-N	No	0.9	520.194	0
133611967	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-YYQPFMIMSA-N	No	2	280.167	0
133562635	bleomycin B2			C55H84N20O21S2	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O	NBLHOLNNKJBEDC-KXGOIACNSA-N	No	-9.3	1424.556	0
133562451	27-hydroxycholesterol			C27H46O2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO	FYHRJWMENCALJY-BTWMTWIESA-N	No	7.1	402.35	0
133611971	23583-48-4			C10H11BrN5O6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)O	DVKQVRZMKBDMDH-VKJDSPIKSA-N	No	-1.5	406.963	0
133611884	DAUNORUBICIN HYDROCHLORIDE			C27H30ClNO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl	GUGHGUXZJWAIAS-MJYIOURVSA-N	Yes	NA	563.156	0
133612057	ISOMALTOSE			C12H22O11	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O	DLRVVLDZNNYCBX-MYBWVJKRSA-N	No	-4.7	342.116	0
133640189	DAPTOMYCIN			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-AVSAZHKKSA-N	No	-5.1	1619.71	0
133562653	Davercin			C38H65NO14	CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C	NKLGIWNNVDPGCA-PHSXAZOQSA-N	No	4.1	759.441	0
133562723	Milbemycin A3			C31H44O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C	ZLBGSRMUSVULIE-FCBXTFEHSA-N	No	3.1	528.309	0
133611792	Catalpol			C15H22O10	C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O	LHDWRKICQLTVDL-LJEQPCFDSA-N	No	-3.2	362.121	0
133563420	nigericin			C40H68O11	CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)OC	DANUORFCFTYTSZ-ZBOMEUDUSA-N	No	5.5	724.476	0
133565271	quassin			C22H28O6	CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC	IOSXSVZRTUWBHC-IKADVIOHSA-N	No	2.4	388.189	0
133687604	beclomethasone			C22H29ClO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C	NBMKJKDGKREAPL-FGEXTOQASA-N	No	2.2	408.17	0
133562799	TROLEANDOMYCIN			C41H67NO15	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	LQCLVBQBTUVCEQ-DURLPPERSA-N	No	4.3	813.451	0
133688403	ICI 182,780			C32H47F5O3S	CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F	VWUXBMIQPBEWFH-YPQLGOOZSA-N	No	9.2	606.317	0
133688090	5,6-Dichlorobenzimidazole 1-beta-D-ribofuranoside			C12H12Cl2N2O4	C1=C2C(=CC(=C1Cl)Cl)N(C=N2)C3C(C(C(O3)CO)O)O	XHSQDZXAVJRBMX-BEZGRXCVSA-N	No	1.1	318.017	0
133611945	cefpirome sulfate			C22H24N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)O.OS(=O)(=O)[O-]	RKTNPKZEPLCLSF-DMGURTDKSA-N	Yes	NA	612.077	0
133564578	COSMOSIIN			C21H20O10	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O	KMOUJOKENFFTPU-IQXUUKFXSA-N	No	-0.1	432.106	0
133640190	nystatin			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-AWCIUYGFSA-N	No	-0.2	925.503	0
133640201	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-JBQJALHGSA-N	No	2	280.167	0
133538837	17-AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-JGEVRZOTSA-N	No	2.6	585.305	0
133612048	Glycoursodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-DBSKXTJUSA-N	No	4.3	449.314	0
133562728	Milbemycin D			C33H48O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C(C)C	BWCRYQGQPDBOAU-AZZXOACVSA-N	No	4.1	556.34	0
133568487	Toosendanin			C30H38O11	CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O	NAHTXVIXCMUDLF-QAAMYMPTSA-N	No	0.7	574.241	0
133687779	CARBENOXOLONE SODIUM			C34H48Na2O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)[O-])C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)[O-])C)C)C)C.[Na+].[Na+]	BQENDLAVTKRQMS-UAKRJCBRSA-L	Yes	NA	614.32	0
133688938	17-AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-MKJFUHJFSA-N	No	2.6	585.305	0
133562725	Milbemycin A4			C32H46O7	CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C	VOZIAWLUULBIPN-LJUOKXKASA-N	No	3.6	542.324	0
133611834	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-VEHKTVFOSA-N	No	3.1	836.525	0
133564574	bufalin			C24H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	QEEBRPGZBVVINN-SEZOPNTDSA-N	No	3.2	386.246	0
133639590	coenzyme A			C21H36N7O16P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O	RGJOEKWQDUBAIZ-RXPJKXIYSA-N	No	-5.8	767.115	0
133688182	64700-71-6			C18H30O6	CCCCCC(C=CC1C(CC(C1CC(=O)CCC(=O)O)O)O)O	DNKGWNLXBRCUCF-HQSBSTQOSA-N	No	0.7	342.204	0
133543005	11-Hydroxyandrostenedione			C19H26O3	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4=O)C)O	WSCUHXPGYUMQEX-VGAXPNNBSA-N	No	1.6	302.188	0
133612499	Tomatine			C50H83NO21	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1	REJLGAUYTKNVJM-MERLFABPSA-N	No	-0.7	1033.546	0
133566183	Vapreotide			C57H70N12O9S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N	SWXOGPJRIDTIRL-CISAEKETSA-N	No	3.6	1130.483	0
133635911	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-IBMAKELESA-N	No	4	904.446	0
133588927	LYPRESSIN			C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BJFIDCADFRDPIO-KKSWSVFASA-N	No	-3.9	1055.432	0
133686959	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-VXTJKSPHSA-N	No	4.4	332.235	0
133611978	ERYTHROMYCIN ESTOLATE			C52H97NO18S	CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O	AWMFUEJKWXESNL-PKUOEACZSA-N	Yes	NA	1055.643	0
133655674	Aglepristone			C29H37NO2	CC=CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	RTCKAOKDXNYXEH-QAOIJLHJSA-N	No	4	431.282	0
133655850	36011-19-5			C28H33NO7	CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)OC=CC(C1=O)(C)O)C)C	LAJXCUNOQSHRJO-PPZFWEPRSA-N	No	3.5	495.226	0
133612150	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-JWFMKIOLSA-N	No	0.1	364.189	0
133662452	HALOBETASOL PROPIONATE			C25H31ClF2O5	CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl	BDSYKGHYMJNPAB-ORVWZROTSA-N	No	3.7	484.183	0
133562385	1beta-Hydroxyalantolactone			C15H20O3	CC1CCC(C2(C1=CC3C(C2)OC(=O)C3=C)C)O	FRNIMDDQCZHAFA-KOYBDFIYSA-N	No	2.2	248.141	0
133659920	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-YFMQXNBHSA-N	No	3.8	809.448	0
133688551	NA			C19H28O3	CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O	XSEGWEUVSZRCBC-JELAZNBBSA-N	No	2	304.204	0
133688378	Fluorogestone acetate			C23H31FO5	CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C	JKQQZJHNUVDHKP-BLROVAFISA-N	No	2.3	406.216	0
133640184	Aescin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-XJVYZZIXSA-N	No	0.7	1130.551	0
133612072	CHLOROPHYLL B			C55H70MgN4O6	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C=O.[Mg+2]	NSMUHPMZFPKNMZ-HIHVZVEWSA-M	Yes	NA	906.515	0
133561852	Tenacigenin B			C21H32O5	CC(=O)C1CCC23C1(C(C(C4C2(O3)CCC5C4(CCC(C5)O)C)O)O)C	FWXVLSDGEDMLQU-UYLIPJATSA-N	No	0.9	364.225	0
133687147	Solifenacin succinate			C27H32N2O6	C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5.C(CC(=O)O)C(=O)O	RXZMMZZRUPYENV-HLUKFBSCSA-N	Yes	NA	480.226	0
133562757	Phomopsin A			C36H45ClN6O12	CCC(=C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN1C(=O)C2C(OC3=C(C(=CC(=C3)C(C(C(=O)NC(C(=O)N2)C(=C)C)NC)O)Cl)O)(C)CC)C	FAFRRYBYQKPKSY-ISZRBBKVSA-N	No	0.3	788.278	0
133556242	Vincosamide			C26H30N2O8	C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4	LBRPLJCNRZUXLS-CGNYKNIWSA-N	No	0.4	498.2	0
133564718	Chebulinic acid			C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-NTRJYYOHSA-N	No	0.7	956.113	0
133562614	Anhydroerythromycin A			C37H65NO12	CCC1C2(C(C(C3(O2)C(CC(O3)(C(C(C(C(C(=O)O1)C)OC4CC(C(C(O4)C)O)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)C)C)C)O)C	YKAVHPRGGAUFDN-GKDDHENNSA-N	No	3.2	715.451	0
133562807	Umirolimus			C55H87NO14	CCOCCOC1CCC(CC1OC)CC(C)C2CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)OC)C)C)C)OC)O)C)C	YYSFXUWWPNHNAZ-BIJGRKCCSA-N	No	6.8	985.613	0
133562009	Integerrimine			C18H25NO5	CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C	HKODIGSRFALUTA-LOBRPSOCSA-N	No	1.1	335.173	0
133640191	Mertansine			C35H48ClN3O10S	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O	ANZJBCHSOXCCRQ-YJSZKBLLSA-N	No	2.2	737.275	0
133565267	Deoxypodophyllotoxin			C22H22O7	COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O	ZGLXUQQMLLIKAN-BEAMIBIHSA-N	No	3.1	398.137	0
133562741	nogalamycin			C39H49NO16	CC1C(C(C(C(O1)OC2CC(C(C3=C2C(=C4C(=C3)C(=O)C5=C6C(=CC(=C5C4=O)O)C7(C(C(C(C(O6)O7)O)N(C)C)O)C)O)C(=O)OC)(C)O)OC)(C)OC)OC	KGTDRFCXGRULNK-OEFDYAOISA-N	No	1.1	787.305	0
133562796	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-JGJLRRRWSA-N	No	0.6	1663.492	0
133640194	Costunolide			C15H20O2	CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C	HRYLQFBHBWLLLL-BOHUOVHSSA-N	No	2.1	232.146	0
133568441	Oligomycin D			C44H72O11	CCC1CCC2C(C(CC3(O2)CCC(C(O3)CC(C)O)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	LVWVMRBMGDJZLM-NHPBWCPNSA-N	No	6.6	776.507	0
133562712	Leptomycin B			C33H48O6	CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1C(C=CC(=O)O1)C	YACHGFWEQXFSBS-CJHMBXNZSA-N	No	7.9	540.345	0
133562720	Lymecycline			C29H38N4O10	CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCCC(C(=O)O)N)N(C)C)O	PZTCVADFMACKLU-LZOIKTGRSA-N	No	-4.4	602.259	0
133562742	oleandomycin			C35H61NO12	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	RZPAKFUAFGMUPI-GAPKVHOQSA-N	No	2.6	687.419	0
133562773	Semduramicin			C45H76O16	CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)O)OC)C)O)C)C)OC7CCC(C(O7)C)OC)(C)O)C	WINSLRIENGBHSH-UXSGFHKVSA-N	No	3.8	872.513	0
133562397	Enmein			C20H26O6	CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C	MQOJPNKACWKUGI-CZTBZWJNSA-N	No	1.8	362.173	0
133568489	Verproside			C22H26O13	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O	DBUOUVZMYWYRRI-AMSKOYPYSA-N	No	-1.7	498.137	0
133655490	117332-69-1			C30H33ClN2O7S	CS(=O)(=O)O.C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)NC(=O)C=CC7=CC=C(C=C7)Cl	XAXNKAGAUFXFDO-TYMYTQEGSA-N	Yes	NA	600.17	0
133613132	Inotodiol			C30H50O2	CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC=C(C)C)O	KKWJCGCIAHLFNE-NTWXYYAXSA-N	No	7.8	442.381	0
133568451	Deoxycalyciphylline B			C22H31NO2	CC1CN2C3C(CCC4C3=CCC4)C5(C6(C2C1CC6)CCC(=O)O5)C	NGQSEZXJVMCXSC-UUVJYQPUSA-N	No	3.5	341.235	0
133640195	Asiaticoside			C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-VVJMPIGDSA-N	No	0.1	958.514	0
133554354	salicortin			C20H24O10	C1CC(=O)C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O	CZDNLUMNELLDDD-SZDXVUTASA-N	No	-0.6	424.137	0
133611795	Bicyclomycin			C12H18N2O7	CC(CO)(C(C12C(=O)NC(C(=C)CCO1)(C(=O)N2)O)O)O	WOUDXEYYJPOSNE-KPQFEUGASA-N	No	-2.9	302.111	0
133612504	Alisol B			C30H48O4	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	GBJKHDVRXAVITG-LAZJSDPRSA-N	No	4.8	472.355	0
133562694	Isocyclosporin A			C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)OC(C(C(=O)N1)NC)C(C)CC=CC)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	QEKLELUAISGHEL-CLHOGMRGSA-N	No	7.6	1201.841	0
133562022	Mesembrenone			C17H21NO3	CN1CCC2(C1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC	HDNHBCSWFYFPAN-ZYMOGRSISA-N	No	2.2	287.152	0
133611960	N1-Methyladenosine			C11H15N5O4	CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O	GFYLSDSUCHVORB-VTFQDDHLSA-N	No	-1	281.112	0
133562729	mithramycin a			C52H76O24	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O	CFCUWKMKBJTWLW-HJFXFBEBSA-N	No	0.6	1084.473	0
133556268	Onopordopicrin			C19H24O6	CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)CO)C(=C)C(=O)O2)CO	NOZAJYKZMCFNFG-IGWPQXQPSA-N	No	0.9	348.157	0
133562630	Bafilomycin B1			C44H65NO13	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C	KFUFLYSBMNNJTF-RTISGKQUSA-N	No	5.9	815.446	0
133562758	Ophiobolin A			C25H36O4	CC1CC(OC12CCC3(C2CC=C(C4C(C3)C(CC4=O)(C)O)C=O)C)C=C(C)C	MWYYLZRWWNBROW-BJJBUNNOSA-N	No	3.5	400.261	0
133645885	Ethyl glucoside			C8H16O6	CCOC1C(C(C(C(O1)CO)O)O)O	WYUFTYLVLQZQNH-YTWDBIDXSA-N	No	-1.8	208.095	0
133613122	Corynantheine			C22H26N2O3	COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC	TZUGIFAYWNNSAO-BLPXXTKWSA-N	No	3.2	366.194	0
133568445	Spiramycin I			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-FNFHMLMYSA-N	No	2.1	842.514	0
133556363	L-671329			C51H82N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)C)O)O)O	DFQUSLQYURJBIT-OAMIEBOLSA-N	No	0.9	1078.58	0
133611878	Torilin			C22H32O5	CC=C(C)C(=O)OC1CC(C2CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)C	IQWVFAXBJQKUDH-KURNMJRGSA-N	No	3.4	376.225	0
133562767	Reveromycin A			C36H52O11	CCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)O	ZESGNAJSBDILTB-HIURPJIRSA-N	No	5.9	660.351	0
133556462	Rupestonic acid			C15H20O3	CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O	ZFHSKBJBODQVBX-JFUSQASVSA-N	No	2.4	248.141	0
133562569	Eupalinolide A			C24H30O9	CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2	HPWMABTYJYZFLK-NQZUODRZSA-N	No	1.2	462.189	0
133612270	Harpagide			C15H24O10	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUWSHXDEJOOIND-PDTKEKFYSA-N	No	-3.3	364.137	0
133562756	penitrem A			C37H44ClNO6	CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O	JDUWHZOLEDOQSR-CFSJDEPDSA-N	No	3.8	633.286	0
133562646	Concanamycin B			C45H73NO14	CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)O)C)C)OC)O)O)OC3CC(C(C(O3)C)OC(=O)N)O)C	AQXXGIBOZQZSAT-UGBBRNMHSA-N	No	5.6	851.503	0
133655849	Borrelidin			C28H43NO6	CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C	OJCKRNPLOZHAOU-MJQQLCDASA-N	No	5.6	489.309	0
133564773	Cucurbitacin D			C30H44O7	CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C)C	SRPHMISUTWFFKJ-RKOHBUPGSA-N	No	2.1	516.309	0
133562448	Carlinoside			C26H28O15	C1C(C(C(C(O1)C2=C(C(=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O	XBGYTZHKGMCEGE-NHGPUXLDSA-N	No	-2.5	580.143	0
133645845	Clivorine			C21H27NO7	CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C	YEGVHSDONMXATH-WEYBZNMHSA-N	No	2	405.179	0
133634301	(1R,2S,5S,10S,11R,14S,15S,16S,17S,18R,E)-1,17-Dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one			C29H44O8	CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC	WPMGNXPRKGXGBO-CDSURHLFSA-N	No	3.5	520.304	0
133550408	Androstane-3,6,17-triol			C19H32O3	CC12CCC3C(C1CCC2O)CC(C4C3(CCC(C4)O)C)O	OFAZPSYXUKIJIK-YAWDSVSNSA-N	No	2.8	308.235	0
133554349	511-89-7			C21H26O12	CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O	AOPMSFXOYJXDNJ-PQCBUOOVSA-N	No	-1.2	470.142	0
133645843	Cochlioquinone A			C30H44O8	CCC(C)C(C(C)C1=CC(=O)C2=C(C1=O)OC3(CCC4C(C3C2O)(CCC(O4)C(C)(C)O)C)C)OC(=O)C	UWSYUCZPPVXEKW-JSVIAQEJSA-N	No	3.4	532.304	0
133611882	Licoricidin			C26H32O5	CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C(=C(C=C3OC2)O)CC=C(C)C)OC)O)C	GBRZTUJCDFSIHM-QGZVFWFLSA-N	No	6.4	424.225	0
133554301	Acovenoside A			C30H46O9	CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)O)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)O	DKYDBQQIQAPGMH-ZTWOSQLCSA-N	No	1.1	550.314	0
133562761	Pneumocandin B0			C50H80N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O	DQXPFAADCTZLNL-NRCXNPJQSA-N	No	0.5	1064.564	0
134129865	Potassium aspartate			C8H14K2N2O9	C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].O.[K+].[K+]	YKZPPPNXRZHVGX-PXYKVGKMSA-L	Yes	NA	359.997	0
134129519	Clindamycin hydrochloride			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-PIPVPTKYSA-N	Yes	NA	460.157	0
134158054	Saccharin calcium			C14H16CaN2O10S2	C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.O.O.O.[Ca+2]	NEMILQMEYKKHNA-UHFFFAOYSA-L	Yes	NA	475.987	0
134129484	Monomethylauristatin F			C39H65N5O8	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC	MFRNYXJJRJQHNW-REQPNSEYSA-N	No	2.1	731.483	0
134129479	Kanamycin sulfate			C18H38N4O15S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N.OS(=O)(=O)O	OOYGSFOGFJDDHP-IZQIRFRQSA-N	Yes	NA	582.205	0
134158187	Potassium aspartate			C8H12K2N2O8	C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].[K+].[K+]	AJDJWPBAUNUEOB-NVKWYWNSSA-L	Yes	NA	341.987	0
134129492	Tannic acid, 95%			C76H52O46	C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O	LRBQNJMCXXYXIU-JPZKJCTESA-N	No	6.2	1700.173	0
134160274	aptamer BC 007			C150H188N57O97P15	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)O	LADFAOKPINUFBB-TWPNXFTKSA-N	No	-32.3	4804.763	0
134128044	(-)-Bilobalide			C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-SJROIOOFSA-N	No	-0.3	326.1	0
134129657	Stevioside			C38H60O18	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O	UEDUENGHJMELGK-PEKONUEISA-N	No	-1.2	804.378	0
134129698	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-BJMBAXCKSA-N	No	3.8	809.448	0
134129703	tylosin tartrate			C50H83NO23	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.C(C(C(=O)O)O)(C(=O)O)O	ICVKYYINQHWDLM-XMYDWVSFSA-N	Yes	NA	1065.536	0
134159349	39012-20-9			C23H28O13	COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O	AKNILCMFRRDTEY-JZHYXNBOSA-N	No	-1.4	512.153	0
134129845	FELYPRESSIN			C46H65N13O11S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	SFKQVVDKFKYTNA-OGNLOKFRSA-N	No	-3.5	1039.437	0
134129847	Acemannan			C66H101NO49	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC(=O)C)O)OC3C(OC(C(C3OC(=O)C)O)OC4C(OC(C(C4OC(=O)C)O)OC)CO)CO)CO)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)O	XOYXESIZZFUVRD-YGGZJJQXSA-N	No	-12.8	1691.544	0
134487455	bufalin			C24H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	QEEBRPGZBVVINN-HAWMXVJNSA-N	No	3.2	386.246	0
134159793	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-CBSCZDGASA-N	No	2.5	791.482	0
134129861	CEP-33457			C119H185N34O34PS	CCC(C)C(C(=O)NC(CC1=CNC=N1)C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(COP(=O)(O)O)C(=O)NCC(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(C)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)O)NC(=O)C(CCCN=C(N)N)N.CC(=O)O	AAYJNPGTWYJOET-VURLEEIPSA-N	Yes	NA	2698.328	0
134159361	631-69-6			C30H48O3	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	NBGQZFQREPIKMG-RFHKUVPWSA-N	No	8.3	456.36	0
134163401	14,15-Episulfide eicosatrienoic acid			C20H32O2S	CCCCCC1C(S1)CC=CCC=CCC=CCCCC(=O)O	FUMNQBDBOXEMAE-JXGIOMRLSA-N	No	6.1	336.212	0
134129562	gambogic acid			C38H44O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	GEZHEQNLKAOMCA-RGZYAMLCSA-N	No	7.3	628.304	0
134129643	82473-24-3			C32H58N2O8S	CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	GUQQBLRVXOUDTN-AKMBKZMMSA-N	No	1.9	630.391	0
134163391	(D-ALA1)-PEPTIDET			C35H55N9O16	CC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(C)N)O	IWHCAJPPWOMXNW-FNIASPMVSA-N	No	-8.6	857.377	0
134129701	Bulleyaconitine A			C35H49NO9	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6C(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC	YRECILNLFWZVRM-IVYIYTFESA-N	No	2.5	627.341	0
134160255	RP-32999			C26H29NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(C)O)O)N)O	YXBSCYMMPXQFDS-LBIZDXDESA-N	No	1.5	515.179	0
134129870	Coumermycin sodium			C55H58N5NaO20	CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=C(C(=CN5)C(=O)NC6=C(C7=C(C(=C(C=C7)OC8C(C(C(C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)[O-])C)O)C)O.[Na+]	WTUXHNVTMYDUAM-WYHNDRAOSA-M	Yes	NA	1131.357	0
134129635	64519-82-0			C12H24O11	C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O	SERLAGPUMNYUCK-RQNFCBGESA-N	No	-5.2	344.132	0
134128057	laminaribiose			C12H22O11	C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O	QIGJYVCQYDKYDW-CGAGQIDKSA-N	No	-4.2	342.116	0
134160331	NE 100			C23H35Cl2NO2	CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2.Cl.Cl	UHSZQQLOARZHAZ-UHFFFAOYSA-N	Yes	NA	427.204	0
134129844	Talisomycin			C68H110N22O27S2	CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCC(CC(=O)NCCCNCCCCN)N)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N	VUPBDWQPEOWRQP-RTUCOMKBSA-N	No	-13.3	1730.735	0
134129697	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-MONOPTSESA-N	No	2.5	791.482	0
134163399	11,12-Epoxypukalide			C21H24O7	CC(=C)C1CCC23C(O2)C(CC4(C(O4)C5=CC(=C(C1)O5)C(=O)OC)C)OC3=O	QKPWPHBMPBPNMQ-HVVGBNCZSA-N	No	2.6	388.152	0
134158994	Neo-gambogic acid			C38H46O9	CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)O)C)C	BLDWFKHVHHINGR-CYLWZNAMSA-N	No	6.3	646.314	0
134159813	Aquocobalamin		HMDB0003458	C72H105CoN16O20PS-2	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.C(CC(=O)NC(C[S-])C(=O)NCC(=O)O)C(C(=O)O)N.[Co]	RUTKOEWIGKCXDX-UHFFFAOYSA-L	Yes	NA	1635.648	-2
134159023	34620-76-3			C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)CO)O)O)O)O	FJCUPROCOFFUSR-XFNJQBBASA-N	No	-11.5	828.275	0
134129858	Mirincamycin			C19H35ClN2O5S	CCCCCC1CC(NC1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	UFFIWDQGZCWMIU-WTHPCCINSA-N	No	2.7	438.196	0
134129862	IPP-201101			C117H181N34O32PS	CCC(C)C(C(=O)NC(CC1=CNC=N1)C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(COP(=O)(O)O)C(=O)NCC(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(C)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)O)NC(=O)C(CCCN=C(N)N)N	XTAUIEMSNCLHEG-GGVFYUGVSA-N	No	-11.6	2638.307	0
134128286	PNU-248686A			C22H19ClNaO5S2	C1=CC=C(C=C1)SCC(CS(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)(C(=O)O)O.[Na]	YQPKCDPUTCALSX-VZYDHVRKSA-N	Yes	NA	485.026	0
134159848	Tetronasin		HMDB0033494	C35H54O8	CC1CCCC(C1C(C)C(=C2C(=O)COC2=O)O)C=C(CO)C3C(CCC(O3)C=CC(C)C4C(CC(O4)C(C)OC)C)C	XZJAKURZQBNKKX-MBBLTRFDSA-N	No	6.8	602.382	0
134158426	O-(glucuronic acid 2-sulfate)-(1--4)-O-(2,5)-anhydromannitol 6-sulfate			C12H20O17S2	C(C1C(C(C(O1)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)OS(=O)(=O)O)O)O	FAMLQSCGIQGDPV-COSXIFPISA-N	No	-4.2	500.014	0
134128040	NA			C15H24O	CC1(CC2C1CCC3(C(O3)CCC2=C)C)C	NVEQFIOZRFFVFW-VKXBSSMUSA-N	No	3.6	220.183	0
134815105	dipentyl (2S)-2-[[[1-[[(1R)-4-amino-2-oxo-pyrimidin-1-yl]methyl]-2-fluoro-ethoxy]methyl-phenoxy-phosphoryl]amino]butanedioate			C28H42FN4O8P	CCCCCOC(=O)CC(C(=O)OCCCCC)NP(=O)(COC(CN1C=CC(=NC1=O)N)CF)OC2=CC=CC=C2	OYGXAWKSXUUNPG-JGYOFJRYSA-N	No	3.4	612.272	0
134827038	acetyl-Lys-Phe-Phe-Pro-Leu-Glu-NH(2)			C42H60N8O9	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCCN)NC(=O)C	FBKKZPZMTPZFKT-LBBUGJAGSA-N	No	-0.6	820.448	0
134816819	[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethyl-phenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl isopropyl carbonate			C27H24N6O4	CC1=CC(=CC(=C1OC2=NC(=NC3=C2C=CN3COC(=O)OC(C)C)NC4=CC=C(C=C4)C#N)C)C#N	IWSGUOFMIJYMTD-UHFFFAOYSA-N	No	5.6	496.186	0
134611883	pCXCL8-1aa			C53H88N16O17	CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)N	WAKZDRBORDWUSJ-NXCVNOGKSA-N	No	-12.2	1220.651	0
134824610	D-Phe-Cys-Tyr-Orn-Thr-Pen-Thr-NH(2)			C39H59N9O10S2	CC(C(C(=O)N)NC(=O)C(C(C)(C)S)NC(=O)C(C(C)O)NC(=O)C(CCCN)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CS)NC(=O)C(CC2=CC=CC=C2)N)O	CIXDPZBWFUWMKG-RWBDOXRLSA-N	No	-1.4	877.383	0
134826107	Ac-Pro-Phe-Arg-OMe			C23H34N6O5	CC(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)OC	BMPGDHJRTQPAGX-FHWLQOOXSA-N	No	0.1	474.259	0
134817069	7-chloro-2-ethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide			C19H17ClN4O3	CCC1=C(N2C=CC(=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)OCC(=O)N4	CLJVNOTVUZLELX-UHFFFAOYSA-N	No	3.3	384.099	0
134689631	1258226-87-7			C50H67N7O8	CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)C3CCC(N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC	PIDFDZJZLOTZTM-DZOUYRORSA-N	No	7.9	893.505	0
134827065	Ac-Asp-Met-Gln-Asp-CHO			C21H31N5O11S	CC(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)C=O	NXDDINXTUJSXFN-XUXIUFHCSA-N	No	-3.7	561.174	0
134826910	cyclo(-Arg(Mtr)-Gly-Asp(OtBu)-D-Tyr(tBu)-Lys-)			C45H69N9O11S	CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCCN)CC3=CC=C(C=C3)OC(C)(C)C)CC(=O)OC(C)(C)C)N)C)C)OC	PLINDYJYHCDOJA-HVRNLMOBSA-N	No	2.5	943.484	0
134827374	Tyr-D-Trp-Orn-Thr-Pen-Thr-NH2			C38H55N9O9S	CC(C(C(=O)N)NC(=O)C(C(C)(C)S)NC(=O)C(C(C)O)NC(=O)C(CCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)N)O	OUUNEKQMHLDJEG-OZAUIHGISA-N	No	-1.8	813.384	0
134825514	H-(D)Phe-Cys-Tyr-(D)Trp-Lys-Val-Cys-Thr(NH2)			C50H69N11O11S2	CC(C)C(C(=O)NC(CS)C(=O)NC(C(C)ON)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N	DONNKSRNHPXRER-MPAIZQIRSA-N	No	-0.5	1063.462	0
134816981	6-chloro-2-ethyl-N-[(1-methyl-3H-indol-5-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide			C20H20ClN4O+	CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC4=C(C=C3)[N+](=CC4)C	UCQLNLMJIRULER-UHFFFAOYSA-O	No	3.4	367.133	1
134815087	dipentyl (2S)-2-[[[1-[[(9R)-6-aminopurin-9-yl]methyl]-2-fluoro-ethoxy]methyl-phenoxy-phosphoryl]amino]butanedioate			C29H42FN6O7P	CCCCCOC(=O)CC(C(=O)OCCCCC)NP(=O)(COC(CN1C=NC2=C1N=CN=C2N)CF)OC3=CC=CC=C3	VMYQORQZLQALHO-XALRWDGQSA-N	No	4.1	636.284	0
134814726	dipentyl (2S)-2-[[[1-(fluoromethyl)-2-[(1R)-5-methyl-2,4-dioxo-pyrimidin-1-yl]ethoxy]methyl-phenoxy-phosphoryl]amino]butanedioate			C29H43FN3O9P	CCCCCOC(=O)CC(C(=O)OCCCCC)NP(=O)(COC(CN1C=C(C(=O)NC1=O)C)CF)OC2=CC=CC=C2	UKEVRRQYUGTXTB-IQZMNCJFSA-N	No	4.1	627.272	0
134694103	GONADORELIN			C55H75N17O13	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6	XLXSAKCOAKORKW-HZQPGDHASA-N	No	-2.4	1181.573	0
134694705	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-OVZIHYIRSA-N	No	6.2	400.334	0
134812758	SOMATOSTATIN			C76H104N18O19S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O	NHXLMOGPVYXJNR-ZGHADPDVSA-N	No	-3.1	1636.717	0
134687052	5-(phosphonooxymethyl)			C6H12MgO12P2	C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)([O-])[O-].[Mg+2]	NKZNNLMUFZCZLJ-WYVTXLGVSA-L	Yes	NA	361.965	0
134819291	Gadopentetic acid		HMDB0240278	C14H23GdN3O10+3	C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]	IZOOGPBRAOKZFK-UHFFFAOYSA-N	Yes	NA	551.062	3
134695364	Cloprostenol sodium			C22H28ClNaO6	C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O.[Na+]	IFEJLMHZNQJGQU-YFIVVATQSA-M	Yes	NA	446.147	0
134694651	Syntocinon			C43H66N12O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N	XNOPRXBHLZRZKH-LMROHEAJSA-N	No	-2.6	1006.436	0
134692667	Rifomycins			C37H45NO12	CC1C=CC=C(C(=O)NC2=CC(=O)C3=C4C(=C(C(=C3C2=O)O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	BTVYFIMKUHNOBZ-MPNONWRBSA-N	No	4.1	695.294	0
134688695	Atropine sulfate			C34H50N2O11S	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.O.OS(=O)(=O)O	JPKKQJKQTPNWTR-WEGUCPGQSA-N	Yes	NA	694.314	0
134687037	CEFTIZOXIME SODIUM			C13H12N5NaO5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)[O-].[Na+]	ADLFUPFRVXCDMO-NINOIYOQSA-M	Yes	NA	405.018	0
134688093	okadaic acid			C44H68O13	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-LZXLXKFYSA-N	No	3.4	804.466	0
134687046	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-HEBHSACISA-N	No	4.1	874.508	0
134687044	Monensin sodium			C36H61NaO11	CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)[O-])OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C.[Na+]	XOIQMTLWECTKJL-VXSMELBBSA-M	Yes	NA	692.411	0
134691994	vitamin B12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-IQFXPAJWSA-L	Yes	NA	1354.567	0
134688098	67526-95-8			C34H50O12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-XTOBSCTRSA-N	No	3.6	650.33	0
134812815	DAPTOMYCIN			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-IGRJXOEZSA-N	No	-5.1	1619.71	0
134687882	dieldrin			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-QEJYYSNFSA-N	No	3.7	379.868	0
134692583	epoprostenol			C20H32O5	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O	KAQKFAOMNZTLHT-VEHRCVJTSA-N	No	2.9	352.225	0
134688323	beclomethasone			C22H29ClO5	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C	NBMKJKDGKREAPL-VFIUFPMPSA-N	No	2.2	408.17	0
134692730	Puromycin 2HCl			C22H31Cl2N7O5	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl	MKSVFGKWZLUTTO-HBNNLVQJSA-N	Yes	NA	543.176	0
134694719	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-GJMSQELDSA-N	Yes	NA	861.378	0
134694981	ILOPROST			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-PNQLYJIOSA-N	No	2.8	360.23	0
134693137	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-MCEVUTQMSA-N	No	-0.4	540.184	0
134695348	Eplerenone			C24H30O6	CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC	JUKPWJGBANNWMW-NEIWADJQSA-N	No	1.4	414.204	0
134812780	NEUROTENSIN			C78H121N21O20	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5	PCJGZPGTCUMMOT-PGCURODZSA-N	No	-3.7	1671.91	0
134812774	Octreotide			C49H66N10O10S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O	DEQANNDTNATYII-ZEORNKMESA-N	No	1	1018.44	0
134819292	Gadobenic acid		HMDB0240283	C22H31GdN3O11+3	C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]	MXZROTBGJUUXID-UHFFFAOYSA-N	Yes	NA	671.12	3
134692135	NEOMYCIN SULFATE			C23H48N6O17S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	OIXVKQDWLFHVGR-IQXBPDBDSA-N	Yes	NA	712.28	0
134692158	Pirarubicin hydrochloride			C32H38ClNO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6.Cl	ZPHYPKKFSHAVOE-KRUZFRJDSA-N	Yes	NA	663.208	0
134694629	Fk-506			C44H69NO12	CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC	QJJXYPPXXYFBGM-NRHFKKOMSA-N	No	2.7	803.482	0
134694848	VITAMIN D2			C28H44O	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	MECHNRXZTMCUDQ-JXKTVBEBSA-N	No	7.4	396.339	0
134694950	BCP06900			C9H14N4O5	C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N	RTRQQBHATOEIAF-BMWIRTBBSA-N	No	-2.2	258.096	0
134688856	prednisolone sodium phosphate			C21H27Na2O8P	CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+]	VJZLQIPZNBPASX-JFEIDMQESA-L	Yes	NA	484.124	0
134694338	intertullefucidin			C31H47NaO6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)[O-])OC(=O)C)C)O)C.[Na+]	HJHVQCXHVMGZNC-XOSDQFCBSA-M	Yes	NA	538.327	0
134821688	Glutarylcarnitine			C12H21NO6	C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCC(=O)[O-]	NXJAXUYOQLTISD-SECBINFHSA-N	No	0.2	275.137	0
134688148	DIZOCILPINE MALEATE			C20H19NO4	CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24.C(=CC(=O)O)C(=O)O	QLTXKCWMEZIHBJ-QNBGGDODSA-N	Yes	NA	337.131	0
134688019	veratrine			C32H49NO9	CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C	DBUCFOVFALNEOO-GSVZWRIUSA-N	No	0.6	591.341	0
134813885	GTPL3891			C156H264N46O46	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC2=CC=CC=C2)N	NXDTZPDUWWAHAM-JXLAGIIJSA-N	No	-20.7	3518.977	0
134693065	CYSTEAMINE BITARTRATE			C6H13NO6S	C(CS)N.C(C(C(=O)O)O)(C(=O)O)O	NSKJTUFFDRENDM-WTTSKLBKSA-N	Yes	NA	227.046	0
134688393	5-cholesten-3beta,4beta-diol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-NCTIGZPMSA-N	No	7.4	402.35	0
134613184	carbenoxolone			C34H50O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	OBZHEBDUNPOCJG-IBEOWVBCSA-N	No	6.4	570.356	0
134694382	TL32711			C42H56F2N8O6	CCC(C(=O)N1CC(CC1CC2=C(NC3=C2C=CC(=C3)F)C4=C(C5=C(N4)C=C(C=C5)F)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)NC)O)O)NC(=O)C(C)NC	PKWRMUKBEYJEIX-IHTNTOEPSA-N	No	3.3	806.429	0
134692601	LYPRESSIN			C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BJFIDCADFRDPIO-NNTFGAPDSA-N	No	-3.9	1055.432	0
134693946	83905-01-5			C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-AIEBILGRSA-N	No	4	748.509	0
134817197	Bryostatin 1			C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-DDYLLZMUSA-N	No	4	904.446	0
134694648	acarbose			C25H43NO18	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO	XUFXOAAUWZOOIT-YCBOVGQPSA-N	No	-8.5	645.248	0
134695341	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-RTNXUPOZSA-N	No	5.4	769.44	0
134687786	fluticasone			C22H27F3O4S	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)O)C)O)F)C)F	MGNNYOODZCAHBA-YIKJZSLRSA-N	No	3.2	444.158	0
134694935	CEFTRIAXONE SODIUM			C18H16N8Na2O7S3	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+].[Na+]	FDRNWTJTHBSPMW-RGMDNDTHSA-L	Yes	NA	598.01	0
134688691	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-NZFSDIHDSA-N	No	0.3	645.315	0
134687788	73836-78-9			C25H40N2O6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N	YEESKJGWJFYOOK-NWLOWHGYSA-N	No	1.4	496.261	0
134688803	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-JBMXBBQVSA-N	No	6.8	400.334	0
134693519	TERIPARATIDE			C181H291N55O51S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N	OGBMKVWORPGQRR-HEFSTZKBSA-N	No	-18.7	4116.134	0
134694652	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-IFDLRKTHSA-N	No	2	560.273	0
134693959	Cleocin			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-OKBXBIFFSA-N	Yes	NA	460.157	0
134687054	potassium canrenoate			C22H29KO4	CC12CCC(=O)C=C1C=CC3C2CCC4(C3CCC4(CCC(=O)[O-])O)C.[K+]	JTZQCHFUGHIPDF-IBBIBILMSA-M	Yes	NA	396.17	0
134694857	Ghrp-6			C46H56N12O6	CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N	WZHKXNSOCOQYQX-CSLALSNNSA-N	No	1.9	872.445	0
134694173	BCP10541			C46H55N3O8	CCC1=CC2CC(C1)CC3=C(C(C2)(C4=C(C=C5C(=C4)C67CCN8C6C(C=CC8)(C(C(C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39	SLTZYCMULAASKG-XTQDTVSDSA-N	No	5.3	777.399	0
134688930	Allopregnanolone			C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-FFWOKMQNSA-N	No	4.9	318.256	0
134692167	Ginkgolide B			C20H24O10	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	SQOJOAFXDQDRGF-PWGSMFOFSA-N	No	-0.4	424.137	0
134694849	Paromomycin sulfate			C23H47N5O18S	C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O	LJRDOKAZOAKLDU-RHXCYQGSSA-N	Yes	NA	713.264	0
134694868	Varenicline tartrate			C17H19N3O6	C1C2CNCC1C3=CC4=NC=CN=C4C=C23.C(C(C(=O)O)O)(C(=O)O)O	TWYFGYXQSYOKLK-VPDQHXPOSA-N	Yes	NA	361.127	0
134693075	Albamycin sodium			C31H35N2NaO11	CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)[O-])CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+]	WWPRGAYLRGSOSU-NCESKQAFSA-M	Yes	NA	634.214	0
134694700	CYCLOPAMINE			C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-GPSBXJPNSA-N	No	3.5	411.314	0
134688510	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-WXLUQGRWSA-N	No	2	560.273	0
134688659	Phorbol-12,13-dibutyrate			C28H40O8	CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C	BQJRUJTZSGYBEZ-XHFPIAJVSA-N	No	2	504.272	0
134611800	N-(4-Azidosalicylamide)-1,2-bis(mannos-4'-yloxy)propyl-2-amine			C22H32N4O14	C1=CC(=C(C=C1N=[N+]=[N-])O)C(=O)NC(COC(C(CO)O)C(C(C=O)O)O)COC(C(CO)O)C(C(C=O)O)O	ZNSLKNGOEAEOFJ-LNGFBDDLSA-N	No	-3.8	576.192	0
134694736	Epirubicin hydrochloride			C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-IOZDOURDSA-N	Yes	NA	579.151	0
134694392	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-PYXKWANDSA-N	No	6.8	400.334	0
134694117	Metaraminol bitartrate			C13H19NO8	CC(C(C1=CC(=CC=C1)O)O)N.C(C(C(=O)O)O)(C(=O)O)O	VENXSELNXQXCNT-STJVKZSMSA-N	Yes	NA	317.111	0
134694678	17-AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-KHNQABJMSA-N	No	2.6	585.305	0
134689057	18a-glycyrrhetinic acid			C30H46O4	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	MPDGHEJMBKOTSU-JLEORCDHSA-N	No	6.4	470.34	0
134687199	UNII-549LM7U24W			C224H364N56O90P2S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCNC(=O)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCNC(=O)C)C(=O)NC(CC(=O)N)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)N(C(CO)C(=O)NC(CCCCNC(=O)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)OP(=O)(O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCNC(=O)C)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)C(=O)C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCNC(=O)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C	DGXCYVIZNGRIMY-KZFXEPHFSA-N	No	-33	5374.489	0
134688107	alpha-Solanine			C45H73NO15	CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C	ZGVSETXHNHBTRK-KUNLNAFDSA-N	No	1.8	867.498	0
134694730	Mefloquine hydrochloride			C17H17ClF6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O.Cl	WESWYMRNZNDGBX-DJDUHJHYSA-N	Yes	NA	414.093	0
134812806	(d(CH2)51,Tyr(Me)2,Arg8)-Vasopressin			C52H74N14O12S2	COC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC5=CC=CC=C5	QVQOGNOOAMQKCE-LZGIHHKLSA-N	No	-2.1	1150.505	0
134694721	Oridonin			C20H28O6	CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C	SDHTXBWLVGWJFT-LOXZXXNBSA-N	No	0.1	364.189	0
134688196	75715-89-8			C23H37NO5S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N	OTZRAYGBFWZKMX-JUDRUQEKSA-N	No	2.1	439.239	0
134812771	herbimycin a			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-VSGLLUMSSA-N	No	1.8	574.289	0
134694052	cefditoren pivoxil			C25H28N6O7S3	CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	AFZFFLVORLEPPO-OQHSHRKDSA-N	No	4.7	620.118	0
134819268	gadodiamide		HMDB0014370	C16H31GdN5O8+4	CNC(=[OH+])CN(CCN(CCN(CC(=[OH+])NC)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+2]	UQYDFQVXLFRNMP-UHFFFAOYSA-P	Yes	NA	579.141	4
134695314	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-UDJHFMPJSA-N	No	4.2	811.473	0
134694889	Akebia saponin D			C47H76O18	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C	CCRXMHCQWYVXTE-BOSFAYSESA-N	No	0.8	928.503	0
134693125	anisodamine			C17H23NO4	CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3	WTQYWNWRJNXDEG-GVNIGQRWSA-N	No	0.9	305.163	0
134693947	Sodium azlocillin			C20H22N5NaO6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)[O-])C.[Na+]	UVOCNBWUHNCKJM-XYSMJUJJSA-M	Yes	NA	483.119	0
134692531	67526-95-8			C34H50O12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-ARCCGILTSA-N	No	3.6	650.33	0
134694638	Saxagliptin			C18H25N3O2	C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N	QGJUIPDUBHWZPV-AHSQZFJTSA-N	No	0.7	315.195	0
134819269	GADOTERIDOL		HMDB0014735	C17H33GdN4O7+3	CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)[OH2+].[Gd+2]	IANZBMPTTAXOBQ-UHFFFAOYSA-O	Yes	NA	563.159	3
134694864	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-JBMDTCPYSA-N	No	4.4	490.366	0
134692764	T-2 TOXIN			C24H34O9	CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C	BXFOFFBJRFZBQZ-OMLYNVJXSA-N	No	0.9	466.22	0
134694841	SM13496			C28H36N4O2S	C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O	PQXKDMSYBGKCJA-AKXYPZPMSA-N	No	5.4	492.256	0
134688195	leukotriene C4			C30H47N3O9S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	GWNVDXQDILPJIG-KXYYJWPCSA-N	No	0.7	625.303	0
134693976	Ceftiofur sodium			C19H16N5NaO7S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]	RFLHUYUQCKHUKS-LWPABBACSA-M	Yes	NA	545.011	0
134820153	Hydroxycobalamin			C62H90CoN13O15P-2	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co]	ITFLMCXLENHUAD-PYFZXISVSA-L	Yes	NA	1346.575	-2
134694387	glypressin			C52H74N16O15S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BENFXAYNYRLAIU-ZVWNUVFXSA-N	No	-5.8	1226.496	0
134688669	Resiniferatoxin			C37H40O9	CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	DSDNAKHZNJAGHN-WLJYXNHNSA-N	No	4.5	628.267	0
134694984	UO126			C20H22N6OS2	CCO.C1=CC=C(C(=C1)N)SC(=C(C#N)C(=C(N)SC2=CC=CC=C2N)C#N)N	CFQULUVMLGZVAF-RTONAXCDSA-N	Yes	NA	426.13	0
134687040	Sisomicin sulfate			C19H39N5O11S	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O	JVTNJDPXUPRGIE-QFTHLZLJSA-N	Yes	NA	545.237	0
134689619	22-Oxacalcitriol			C26H42O4	CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O	DTXXSJZBSTYZKE-IPYUPOAFSA-N	No	3.5	418.308	0
134821196	Nystatin, 85+%			C47H75NO17	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	VQOXZBDYSJBXMA-JYTFMUBJSA-N	No	-0.2	925.503	0
134689042	9-Oxo-11alpha,15S-dihydroxy-prosta-5Z,13E,17Z,trien-1-oic acid			C20H30O5	CCC=CCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	CBOMORHDRONZRN-FVSDVSLOSA-N	No	2.3	350.209	0
134812791	[Lys8]-Vasopressin			C46H65N13O12S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	BJFIDCADFRDPIO-HZZFYCDYSA-N	No	-3.9	1055.432	0
134715834	calcipotriene			C27H40O3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C	LWQQLNNNIPYSNX-MUTXERKLSA-N	No	4.3	412.298	0
134715443	MIVACURIUM CHLORIDE			C58H80Cl2N2O14	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]	WMSYWJSZGVOIJW-YNBVPOARSA-L	Yes	NA	1098.499	0
134692403	4-Methylumbelliferyl-alpha-D-glucopyranoside			C16H18O8	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O	YUDPTGPSBJVHCN-VSPJWRJZSA-N	No	-0.8	338.1	0
134688908	Oleuropein			C25H32O13	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O	RFWGABANNQMHMZ-DAYOUXAKSA-N	No	-0.4	540.184	0
134694728	Pimecrolimus			C43H68ClNO11	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C	KASDHRXLYQOAKZ-PASKOVIUSA-N	No	3.8	809.448	0
134693111	Morroniside			C17H26O11	CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC	YTZSBJLNMIQROD-RTKKSTRDSA-N	No	-1.8	406.148	0
134693953	Dirithromycin			C42H78N2O14	CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O	WLOHNSSYAXHWNR-ZJEQTHGHSA-N	No	4.2	834.545	0
134695316	maxacalcitriol			C26H42O4	CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O	DTXXSJZBSTYZKE-GGFRFWPZSA-N	No	3.5	418.308	0
134695381	cytochalasin D			C30H37NO6	CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O	SDZRWUKZFQQKKV-KGBMOOAYSA-N	No	2.7	507.262	0
134694237	IMI30			C26H27NO9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	XDXDZDZNSLXDNA-RCGYRWOPSA-N	No	1.9	497.169	0
134693905	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-VQJOGGOHSA-N	No	3.1	836.525	0
134694966	SECALCIFEROL			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-BYHBPXLLSA-N	No	5	416.329	0
134694070	BRIMONIDINE TARTRATE			C15H16BrN5O6	C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br.C(C(C(=O)O)O)(C(=O)O)O	QZHBYNSSDLTCRG-VPDQHXPOSA-N	Yes	NA	441.028	0
134694877	cgp7174e			C22H19N4NaO8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]	REACMANCWHKJSM-MJVFAICVSA-M	Yes	NA	554.054	0
134694146	amygdalin			C20H27NO11	C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O	XUCIJNAGGSZNQT-MUXXRXLQSA-N	No	-2.7	457.158	0
134694358	Lanreotide			C54H69N11O10S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N	PUDHBTGHUJUUFI-GXXPDJEGSA-N	No	2.5	1095.467	0
134692713	SR 49059			C28H27Cl2N3O7S	COC1=C(C=C(C=C1)S(=O)(=O)N2C(C(C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCCC5C(=O)N)OC	CEBYCSRFKCEUSW-LPQIQNIRSA-N	No	3.8	619.095	0
134693106	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-DMISSEMOSA-N	No	-1	480.163	0
134692791	Eldecalcitol			C30H50O5	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C	FZEXGDDBXLBRTD-YSMXVKGOSA-N	No	4.3	490.366	0
134692670	Quinomycin A			C51H64N12O12S2	CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C	AUJXLBOHYWTPFV-UJILECMYSA-N	No	2.7	1100.421	0
134694055	Cefoperazone sodium salt			C25H26N9NaO8S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-].[Na+]	NCFTXMQPRQZFMZ-HJRWRQDESA-M	Yes	NA	667.124	0
134694234	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-QMLVSKOYSA-N	No	1.3	784.461	0
134812801	Vapreotide			C57H70N12O9S2	CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N	SWXOGPJRIDTIRL-YSBUHOJASA-N	No	3.6	1130.483	0
134687870	Estriol 16alpha-(beta-D-glucuronide)			C24H32O9	CC12CCC3C(C1CC(C2O)OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O	FQYGGFDZJFIDPU-GXCRGUSFSA-N	No	1.1	464.205	0
134688573	geneticin			C20H40N4O10	CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O	BRZYSWJRSDMWLG-JRRILZOYSA-N	No	-5.8	496.274	0
134812770	CTOP			C50H67N11O11S2	CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O	PZWWYAHWHHNCHO-XNHUPTKTSA-N	No	0.5	1061.446	0
134694135	naringin			C27H32O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	DFPMSGMNTNDNHN-OBHDGQEZSA-N	No	-0.5	580.179	0
134689739	cefsulodin			C22H20N4O8S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N	SYLKGLMBLAAGSC-LDBYXDLTSA-N	No	0.2	532.072	0
134688149	3-Veratroylveracevine			C36H51NO11	CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O	FVECELJHCSPHKY-SAFWRHHESA-N	No	1	673.346	0
134691992	NA			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-WYVZQNDMSA-L	Yes	NA	1343.588	0
134812768	17-AAG			C31H43N3O8	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-CYSLKGLHSA-N	No	2.6	585.305	0
134692189	josamycin			C42H69NO15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	XJSFLOJWULLJQS-WMGDOYJFSA-N	No	2.9	827.467	0
134688088	15-Acetyldeoxynivalenol			C17H22O7	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)COC(=O)C	IDGRYIRJIFKTAN-SVGDUVRUSA-N	No	-0.7	338.137	0
134687862	5beta-Pregnane-3alpha,20alpha-diol glucuronide			C27H44O8	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C)O	ZFFFJLDTCLJDHL-LBQJFIQKSA-N	No	3.8	496.304	0
134693269	Kuromanin chloride			C21H21ClO11	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-]	YTMNONATNXDQJF-LKHHOYLBSA-N	Yes	NA	484.077	0
134812825	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-NRNHWJPGSA-N	No	5.6	1029.602	0
134693937	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-ZYYVGWJRSA-N	No	2.5	791.482	0
134694361	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-DYPKOKSYSA-N	No	1.2	656.156	0
134692668	Isoastilbin			C21H22O11	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	ZROGCCBNZBKLEL-IGLQUJLPSA-N	No	0.4	450.116	0
134692715	Bruceine E			C20H28O9	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O	ZBXITHPYBBXZRG-BFGSCEIRSA-N	No	-2.8	412.173	0
134694038	TIAMULIN FUMARATE			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-SSNRICSSSA-N	Yes	NA	609.334	0
134689637	82200-87-1			C20H32O4	CCCCCC(C=CC=CCC=CC=CC(CCCC(=O)O)O)O	UXGXCGPWGSUMNI-ICBSXFLCSA-N	No	4	336.23	0
134693136	Geniposide			C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-GUDZFXFESA-N	No	-2.3	388.137	0
134692728	Milbemycin A3			C31H44O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C	ZLBGSRMUSVULIE-MPUWYEIDSA-N	No	3.1	528.309	0
134688274	4-Androsten-6-beta,17-beta-diol-3-one			C19H28O3	CC12CCC3C(C1CCC2O)CC(C4=CC(=O)CCC34C)O	XSEGWEUVSZRCBC-BEEALFCHSA-N	No	2	304.204	0
134693255	Maytansinoid DM4			C39H56ClN3O10S	CC1=CC=CC(C2(CC(C(C3C(O3)(C(CC(=O)N(C4=C(C(=CC(=C4)C1)OC)Cl)C)OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C)(C)C)OC(=O)N2)O)OC	SVVGCFZPFZGWRG-BNQUUXRXSA-N	No	3.6	793.337	0
134688295	2,3-Dinor thromboxane B2			C18H30O6	CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCC(=O)O)O	RJHNVFKNIJQTQF-WJRTZQCQSA-N	No	1.8	342.204	0
134694180	6-Ethylchenodeoxycholic acid			C26H44O4	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O	ZXERDUOLZKYMJM-CNIBYZMVSA-N	No	5.7	420.324	0
134694094	Ulipristal			C28H35NO3	CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	HKDLNTKNLJPAIY-GVDCIDSWSA-N	No	2.9	433.262	0
134694876	ryanodine			C25H35NO9	CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	JJSYXNQGLHBRRK-XOTQUWDTSA-N	No	-0.5	493.231	0
134693151	gamma-Oryzanol			C40H58O4	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C	FODTZLFLDFKIQH-VKTYLAASSA-N	No	12.1	602.434	0
134824582	Ser-Leu-Thr-Cys-Leu-Val-Lys-Gly-Phe-Tyr			C53H83N11O14S	CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CO)N	GKQWYZUASFJQGE-SWNTVYKGSA-N	No	-1.2	1129.584	0
134692185	Corilagin			C27H22O18	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O	TUSDEZXZIZRFGC-DMGSCOEISA-N	No	0.1	634.081	0
134694677	CABAZITAXEL			C45H57NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-RBHPMPBISA-N	No	2.7	835.378	0
134822606	ESOMEPRAZOLE STRONTIUM			C34H44N6O10S2Sr	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.O.O.O.O.[Sr+2]	NCGHIAKEJNQSMS-QLGOZJDFSA-N	Yes	NA	848.162	0
134693904	13292-22-3			C38H47NO13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=O)O)O)C	BBNQHOMJRFAQBN-GTUQQALFSA-N	No	4.9	725.305	0
134689748	carbenoxolone			C34H50O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	OBZHEBDUNPOCJG-HLWLYVGMSA-N	No	6.4	570.356	0
134693177	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-FVTOTJCUSA-N	No	3.1	298.178	0
134812810	Cyclosomatostatin			C44H57N7O6	CC(C1C(=O)NCCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5	YHVHQZYJGWGAKN-SPHYQAAGSA-N	No	4.3	779.437	0
134693991	Catalpol			C15H22O10	C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O	LHDWRKICQLTVDL-HZLVTCONSA-N	No	-3.2	362.121	0
134694994	concanamycin a			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-RMDKBKLOSA-N	No	6	865.519	0
134812766	geldanamycin			C29H40N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-CTOALSTPSA-N	No	2	560.273	0
134687950	ryanodine			C25H35NO9	CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O	JJSYXNQGLHBRRK-UKFBLPGWSA-N	No	-0.5	493.231	0
134693179	gemeprost			C23H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O	KYBOHGVERHWSSV-QSBRPZMVSA-N	No	4.2	394.272	0
134694738	BCP02872			C10H13FN5O7P	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(N=C2N)F	GIUYCYHIANZCFB-NMMORLSWSA-N	No	-3.1	365.054	0
134688662	Protopanaxadiol			C30H52O3	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C	PYXFVCFISTUSOO-ROUWMTJPSA-N	No	7.2	460.392	0
134693913	Ganoderic acid A			C30H44O7	CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O	DYOKDAQBNHPJFD-XKJIAUFVSA-N	No	2.2	516.309	0
134688373	Epostane			C22H31NO3	CC12CCC3C(C1CCC2(C)O)CCC45C3(CC(=C(C4(O5)C)O)C#N)C	CETKWEWBSMKADK-KTSPJTIUSA-N	No	3.3	357.23	0
134694860	ALGESTONE ACETOPHENIDE			C29H36O4	CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6	AHBKIEXBQNRDNL-YVUSCUCMSA-N	No	4.6	448.261	0
3033767	Droloxifene	"C14296;D03911"	HMDB0013868	C26H29NO2	CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC(=CC=C2)O)C3=CC=CC=C3	ZQZFYGIXNQKOAV-OCEACIFDSA-N	No	6.8	387.22	0
102306472	Alongside			C12H16O4	CC1CC=CC(=O)CC=CC(CC(=O)O1)O	BKNQGBKAJUUPBQ-WIQONRIGSA-N	No	0.8	224.105	0
60835	duloxetine	D07880	HMDB0014619	C18H19NOS	CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32	ZEUITGRIYCTCEM-KRWDZBQOSA-N	No	4.3	297.119	0
25246224	(KDO)2-lipid IVA			C84H148N2O37P2-6	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)([O-])[O-])COC2C(C(C(C(O2)COC3(CC(C(C(O3)C(CO)O)O)OC4(CC(C(C(O4)C(CO)O)O)O)C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(CCCCCCCCCCC)O)O)OC(=O)CC(CCCCCCCCCCC)O)O	XAOLJGCZESYRFT-VHSKNIDJSA-H	No	11.6	1838.924	-6
65157	Testosterone undecanoate	D06087		C30H48O3	CCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	UDSFVOAUHKGBEK-CNQKSJKFSA-N	No	8.5	456.36	0
3005573	toremifene	"C08166;D08620"	HMDB0014679	C26H28ClNO	CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3	XFCLJVABOIYOMF-QPLCGJKRSA-N	No	7.2	405.186	0
3305	Etidronic acid	"C07736;D02373"	HMDB0015210	C2H8O7P2	CC(O)(P(=O)(O)O)P(=O)(O)O	DBVJJBKOTRCVKF-UHFFFAOYSA-N	No	-3.7	205.975	0
5878	OXANDROLONE	"C07346;D00462"	HMDB0014759	C19H30O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(COC(=O)C4)C	QSLJIVKCVHQPLV-PEMPUTJUSA-N	No	3.7	306.219	0
23985	Gold			Au	[Au]	PCHJSUWPFVWCPO-UHFFFAOYSA-N	No	NA	196.967	0
129664824	3h-taurine			C2H7NO3S	C(C=S(=O)(O)O)N	VGCNMTSJZXBQKI-UHFFFAOYSA-N	No	-2.5	125.015	0
123812	heliox			HeO2	[He].O=O	GWUAFYNDGVNXRS-UHFFFAOYSA-N	Yes	NA	35.992	0
5361918	Methylnaltrexone			C21H26NO4+	C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6	JVLBPIPGETUEET-GAAHOAFPSA-O	No	1.6	356.186	1
122044	150725-87-4			C23H27N3O6S	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC=N2)OCCO)OC3=CC(=CC=C3)OC	ZNXOKLWCOWOECF-UHFFFAOYSA-N	No	4	473.162	0
36209	TRIBUTYLMETHYLAMMONIUM			C13H30N+	CCCC[N+](C)(CCCC)CCCC	HJHUXWBTVVFLQI-UHFFFAOYSA-N	No	4	200.238	1
5282367	menatetrenone	D00100	HMDB0030017	C31H40O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	DKHGMERMDICWDU-GHDNBGIDSA-N	No	8.9	444.303	0
277	CARBAMIC ACID	C01563	HMDB0003551	CH3NO2	C(=O)(N)O	KXDHJXZQYSOELW-UHFFFAOYSA-N	No	-0.8	61.016	0
11722	METHYL CARBAMATE	C19445		C2H5NO2	COC(=O)N	GTCAXTIRRLKXRU-UHFFFAOYSA-N	No	-0.7	75.032	0
439207	AMYLOPECTIN	C00317	HMDB0003255	C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4O)O)O)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)CO)O)O)O)O	WMGFVAGNIYUEEP-WUYNJSITSA-N	No	-10.6	828.275	0
5282349	gamma-Tocotrienol	C14155	HMDB0012958	C28H42O2	CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O	OTXNTMVVOOBZCV-WAZJVIJMSA-N	No	8.9	410.318	0
58866062	Tocol			C26H44O2	CC(C)CCCC(C)CCCC(C)CCCC1(CCC2=C(O1)C=CC(=C2)O)C	DFUSDJMZWQVQSF-XLGIIRLISA-N	No	9.6	388.334	0
9929901	Tocotrienol		HMDB0036368	C26H38O2	CC(=CCCC(=CCCC(=CCCC1(CCC2=C(O1)C=CC(=C2)O)C)C)C)C	GJJVAFUKOBZPCB-ZGRPYONQSA-N	No	8.2	382.287	0
13344	Potassium citrate			C6H5K3O7	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]	QEEAPRPFLLJWCF-UHFFFAOYSA-K	Yes	NA	305.895	0
129679860	citrate and calcium			C12H10Ca3O14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]	FNAQSUUGMSOBHW-UHFFFAOYSA-H	Yes	NA	497.895	0
24466	METOPRINE	D00309		C11H10Cl2N4	CC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)Cl	VQJHOPSWBGJHQS-UHFFFAOYSA-N	No	2.8	268.028	0
188141	alpha-Fluoromethylhistidine			C7H10FN3O2	C1=C(NC=N1)CC(CF)(C(=O)O)N	AJFGLTPLWPTALJ-SSDOTTSWSA-N	No	-3.1	187.076	0
8980	DIPHENHYDRAMINE HYDROCHLORIDE	"C07784;D00669"		C17H22ClNO	CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl	PCHPORCSPXIHLZ-UHFFFAOYSA-N	Yes	NA	291.139	0
63009	Sertraline hydrochloride	D00825		C17H18Cl3N	CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl	BLFQGGGGFNSJKA-XHXSRVRCSA-N	Yes	NA	341.05	0
9049	Cycloguanil		HMDB0060974	C11H14ClN5	CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C	QMNFFXRFOJIOKZ-UHFFFAOYSA-N	No	1	251.094	0
13586	Butadiene monoxide			C4H6O	C=CC1CO1	GXBYFVGCMPJVJX-UHFFFAOYSA-N	No	0.5	70.042	0
40470	AROCLOR 1254			C12H5Cl5	C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl	AUGNBQPSMWGAJE-UHFFFAOYSA-N	No	6.7	325.88	0
177947	4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl	C14381		C12H5Cl5O	C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)O)Cl)Cl)Cl	WGNCTWHUJUDFCH-UHFFFAOYSA-N	No	6.6	341.875	0
37034	2,2',4,4',5,5'-Hexachlorobiphenyl	C14201		C12H4Cl6	C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl	MVWHGTYKUMDIHL-UHFFFAOYSA-N	No	7.2	359.841	0
5281951	dids	C11591		C16H10N2O6S4	C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O	YSCNMFDFYJUPEF-OWOJBTEDSA-N	No	4.5	453.942	0
60490	ZILEUTON	D00414	HMDB0014882	C11H12N2O2S	CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O	MWLSOWXNZPKENC-UHFFFAOYSA-N	No	1.6	236.062	0
5129	Nitrobenzylthioinosine			C17H17N5O6S	C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)[N+](=O)[O-]	DYCJFJRCWPVDHY-UHFFFAOYSA-N	No	1.5	419.09	0
10687	2,3-DIMETHYLPHENOL		HMDB0032148	C8H10O	CC1=C(C(=CC=C1)O)C	QWBBPBRQALCEIZ-UHFFFAOYSA-N	No	2.6	122.073	0
73041	Xylenol orange			C31H32N2O13S	CC1=C(C(=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)CN(CC(=O)O)CC(=O)O)O)C)CN(CC(=O)O)CC(=O)O)O	ORZHVTYKPFFVMG-UHFFFAOYSA-N	No	-2.8	672.163	0
5281899	oligomycin A	C11311		C45H74O11	CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	MNULEGDCPYONBU-WMBHJXFZSA-N	No	7.1	790.523	0
123889	furosine			C12H18N2O4	C1=COC(=C1)C(=O)CNCCCCC(C(=O)O)N	YQHPCDPFXQXCMV-VIFPVBQESA-N	No	-1.9	254.127	0
21362	20-HYDROXYECDYSONE			C27H44O7	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O	NKDFYOWSKOHCCO-KHQAIKDHSA-N	No	0.5	480.309	0
91452	Fenfluramine hydrochloride	D04148		C12H17ClF3N	CCNC(C)CC1=CC(=CC=C1)C(F)(F)F.Cl	ZXKXJHAOUFHNAS-UHFFFAOYSA-N	Yes	NA	267.1	0
53477715	Heparan sulfate		HMDB0000693	C14H25NO21S3	COC1C(C(C(OC1C(=O)O)OC2C(OC(C(C2O)NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O	AUQASCCBXZRMEG-RHKLHVFKSA-N	No	-7.6	639.008	0
2312	BENCYCLANE	D07500		C19H31NO	CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2	FYJJXENSONZJRG-UHFFFAOYSA-N	No	4.6	289.241	0
33113	AMP-PNP			C10H17N6O12P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O	PVKSNHVPLWYQGJ-KQYNXXCUSA-N	No	-6	506.012	0
91532	AMP-PCP	C13741		C11H18N5O12P3	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O	UFZTZBNSLXELAL-IOSLPCCCSA-N	No	-5.9	505.016	0
3057126	V 405			C34H40BrNO4	CCCC(=O)OCC(C1=CC=CC=C1)C(=O)OC2CC3CCC(C2)[N+]3(C)CC4=CC=C(C=C4)C5=CC=CC=C5.[Br-]	XFHOCPJWZCRZGL-UHFFFAOYSA-M	Yes	NA	605.214	0
14343742	fluorophenylmagnesium			C6H5FMg	C1=CC=[C-]C=C1.[F-].[Mg+2]	TZSWPZRNBJUJQX-UHFFFAOYSA-M	Yes	NA	120.023	0
2187	anastrozole	"C08159;D00960"	HMDB0015348	C17H19N5	CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N	YBBLVLTVTVSKRW-UHFFFAOYSA-N	No	2.1	293.164	0
188290	Porphyrin c			C40H48N6O8S2	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)O)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)O)N	LSZWIZMWKSTIGI-UHFFFAOYSA-N	No	-2.4	804.298	0
104741	Fulvestrant	D01161		C32H47F5O3S	CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F	VWUXBMIQPBEWFH-WCCTWKNTSA-N	No	9.2	606.317	0
443867	Butenafine hydrochloride	"C12490;D01093"		C23H28ClN	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl	LJBSAUIFGPSHCN-UHFFFAOYSA-N	Yes	NA	353.191	0
8667	METHAPYRILENE HYDROCHLORIDE			C14H20ClN3S	CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.Cl	BONORRGKLJBGRV-UHFFFAOYSA-N	Yes	NA	297.107	0
135436520	Diazobleu			C34H28N6NaO14S4+	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O.[Na+]	WZODLFCLKIXWGA-UHFFFAOYSA-N	Yes	NA	895.044	1
24863	Ammonium ferrous sulfate			FeH8N2O8S2	[NH4+].[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+2]	IMBKASBLAKCLEM-UHFFFAOYSA-L	Yes	NA	283.907	0
135403792	Phenamil	C13752		C12H12ClN7O	C1=CC=C(C=C1)N=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N	NIOHELZQFBGCEO-UHFFFAOYSA-N	No	1.8	305.079	0
59152103	Convergence			C18H16F3N5O3S	C1CN(CCN1C(=O)C2=C3N=CC=CN3N=C2)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F	ZIZJYTFTAKMQAI-UHFFFAOYSA-N	No	1.3	439.093	0
16158472	Pig secretin			C130H220N44O41	CC(C)CC(C(=O)NC(C(C)C)C(=O)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CN=CN2)N	JWQZOTGHUDZFMU-WIDFLDSMSA-N	No	-14.1	3054.652	0
6125	Sodium oxalate			C2Na2O4	C(=O)(C(=O)[O-])[O-].[Na+].[Na+]	ZNCPFRVNHGOPAG-UHFFFAOYSA-L	Yes	NA	133.959	0
64758	Desmopressin (Acetate)			C48H68N14O14S2	CC(=O)O.C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	MLSVJHOYXJGGTR-UHFFFAOYSA-N	Yes	NA	1128.448	0
441244	silver sulfadiazine	D00433		C10H9AgN4O2S	C1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Ag+]	UEJSSZHHYBHCEL-UHFFFAOYSA-N	Yes	NA	355.95	0
5215	sulfadiazine	"C07658;D00587"	HMDB0014503	C10H10N4O2S	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N	SEEPANYCNGTZFQ-UHFFFAOYSA-N	No	-0.1	250.052	0
10215	INDIGO			C16H10N2O2	C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O	QQILFGKZUJYXGS-UHFFFAOYSA-N	No	2.7	262.074	0
2723854	Indigo carmine	D01563		C16H8N2Na2O8S2	C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+]	JFVXEJADITYJHK-UHFFFAOYSA-L	Yes	NA	465.952	0
14749	CARMINIC ACID	C11254		C22H20O13	CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O	DGQLVPJVXFOQEV-NGOCYOHBSA-N	No	0.5	492.09	0
54746	cabergoline	"C08187;D00987"	HMDB0014393	C26H37N5O2	CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C	KORNTPPJEAJQIU-KJXAQDMKSA-N	No	3.4	451.295	0
5745	CORTISONE ACETATE	"C08173;D00973"	HMDB0015459	C23H30O6	CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O	ITRJWOMZKQRYTA-RFZYENFJSA-N	No	2.1	402.204	0
50224	Buserelin acetate	"C13301;D01831"		C62H90N16O15	CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O	PYMDEDHDQYLBRT-DRIHCAFSSA-N	Yes	NA	1298.677	0
108144	Carboxyamidotriazole			C17H12Cl3N5O2	C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)Cl	WNRZHQBJSXRYJK-UHFFFAOYSA-N	No	3.9	423.006	0
4917	prochlorperazine	"C07403;D00493"	HMDB0014577	C20H24ClN3S	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	WIKYUJGCLQQFNW-UHFFFAOYSA-N	No	4.9	373.138	0
5287555	RU82129			C33H33N3O6	CC(=O)NC(=CC1=CC(=C(C=C1)CC(=O)O)C=O)C(=O)NC2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4	NKMPOVPTYDXGEC-MNRBYUMSSA-N	No	3.5	567.237	0
107670	CHAPS	C11321		C32H58N2O7S	CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	UMCMPZBLKLEWAF-BCTGSCMUSA-N	No	2.9	614.396	0
8505	Merbromine			C20H9Br2HgNa2O6	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=C(C(=C(C=C35)Br)[O-])[Hg])[O-])Br.O.[Na+].[Na+]	BFMYDTVEBKDAKJ-UHFFFAOYSA-L	Yes	NA	752.825	0
5396	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-UHFFFAOYSA-N	No	1.2	656.156	0
415118	2-methylpropanimidamide			C4H10N2	CC(C)C(=N)N	NDAJNMAAXXIADY-UHFFFAOYSA-N	No	0.3	86.084	0
2531	Calmidazolium			C31H23Cl6N2O+	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl	CTKNMSVWMRRCPW-UHFFFAOYSA-N	No	10	650.991	1
65304	ddATP		"HMDB0060728;HMDB0061724"	C10H16N5O11P3	C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=CN=C3N	OAKPWEUQDVLTCN-NKWVEPMBSA-N	No	-3.5	475.006	0
65163	cis-Aconitic anhydride			C6H4O5	C1=C(C(=O)OC1=O)CC(=O)O	GVJRTUUUJYMTNQ-UHFFFAOYSA-N	No	-0.7	156.006	0
127532	76931-93-6			C8H9NO5S	CC(=O)SCC(=O)ON1C(=O)CCC1=O	FLCQLSRLQIPNLM-UHFFFAOYSA-N	No	-0.3	231.02	0
23665763	SODIUM BISULFITE	D02059		HNaO3S	OS(=O)[O-].[Na+]	DWAQJAXMDSEUJJ-UHFFFAOYSA-M	Yes	NA	103.954	0
24205	Eutrophyl		HMDB0034408	C29H50O3	CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C	LTVDFSLWFKLJDQ-UHFFFAOYSA-N	No	8.8	446.376	0
139580	Silyl radical			H3Si	[SiH3]	OLRJXMHANKMLTD-UHFFFAOYSA-N	No	NA	31	0
34367	28920-43-6			C15H11ClO2	C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)Cl	IRXSLJNXXZKURP-UHFFFAOYSA-N	No	4.3	258.045	0
12799056	gentamicin C2a	C21270		C20H41N5O7	CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)N	XUFIWSHGXVLULG-BSBKYKEKSA-N	No	-4.6	463.301	0
56052	RACTOPAMINE			C18H23NO3	CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O	YJQZYXCXBBCEAQ-UHFFFAOYSA-N	No	2.7	301.168	0
4631	oxprenolol	D08318	HMDB0015520	C15H23NO3	CC(C)NCC(COC1=CC=CC=C1OCC=C)O	CEMAWMOMDPGJMB-UHFFFAOYSA-N	No	2.1	265.168	0
5284595	Nalorphine	"C11787;D08247"		C19H21NO3	C=CCN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O	UIQMVEYFGZJHCZ-SSTWWWIQSA-N	No	1.9	311.152	0
5502	tofisopam	D01254	HMDB0015699	C22H26N2O4	CCC1C(=NN=C(C2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC)C	RUJBDQSFYCKFAA-UHFFFAOYSA-N	No	3.2	382.189	0
5280613	Sphingosyl-phosphocholine	C03640	HMDB0006482	C23H50N2O5P+	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)N)O	JLVSPVFPBBFMBE-HXSWCURESA-O	No	2.5	465.346	1
3314	eugenol	"C10453;D04117"	HMDB0005809	C10H12O2	COC1=C(C=CC(=C1)CC=C)O	RRAFCDWBNXTKKO-UHFFFAOYSA-N	No	2	164.084	0
100913986	Geminal			C17H14F4N3P3	CC(=C)C1=CC=C(C=C1)P2(=NP(=NP(=N2)(F)F)(F)F)C#CC3=CC=CC=C3	FHUBCDZKQOHASV-UHFFFAOYSA-N	No	7.8	429.034	0
5359967	Indium			In	[In]	APFVFJFRJDLVQX-UHFFFAOYSA-N	No	NA	114.904	0
2131	ambenonium	C07773	HMDB0015254	C28H42Cl2N4O2+2	CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl	OMHBPUNFVFNHJK-UHFFFAOYSA-P	No	5.1	536.268	2
15914	Phenyltrimethylammonium			C9H14N+	C[N+](C)(C)C1=CC=CC=C1	ZNEOHLHCKGUAEB-UHFFFAOYSA-N	No	1.8	136.113	1
6333901	AURANOFIN			C20H35AuO9PS+	CC[PH+](CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au+]	AUJRCFUBUPVWSZ-UHFFFAOYSA-N	Yes	NA	679.141	1
134693142	E-64 protease inhibitor			C15H27N5O5	CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O	LTLYEAJONXGNFG-YVNMAJEFSA-N	No	-0.9	357.201	0
134693914	26944-48-9			C18H26N2O4S	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C	RMTYNAPTNBJHQI-RMYJWEKJSA-N	No	3.2	366.161	0
134828261	3-deazaadenosine hydrochloride			C11H15ClN4O4	C1=CN=C(C2=C1N(C=N2)C3C(C(C(O3)CO)O)O)N.Cl	WQRKYGAAEYXMKZ-RPWKAPHTSA-N	Yes	NA	302.078	0
134692192	Ginsenoside Rh2			C36H62O8	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C	CKUVNOCSBYYHIS-LSUBOJSYSA-N	No	5.6	622.444	0
134812767	DPDPE			C30H39N5O7S2	CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)N)C	MCMMCRYPQBNCPH-AOEXYIQGSA-N	No	-0.6	645.229	0
134694993	aclarubicin			C42H53NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O	USZYSDMBJDPRIF-KJIKFJOYSA-N	No	3.8	811.342	0
134693945	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-JROYRLTRSA-N	No	1	915.519	0
134694363	BIBW2992 DiMaleate			C32H33ClFN5O11	CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O	USNRYVNRPYXCSP-CZEFNJPISA-N	Yes	NA	717.185	0
134687582	UNII-9NKZ9LYZ06			C158H263N49O50S3	CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)CC(C)C)CCCCN)CC(C)C)CC2=CC=CC=C2)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)CN)C(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)N5CCCC5C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)N6CCCC6C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(C)C(=O)O)CC(C)C)CO)CCSC)CO	KDDQGYSMAHNTGT-MGAVOHMASA-N	No	-20	3743.874	0
134715566	Hypaconitine			C33H45NO10	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC	FIDOCHXHMJHKRW-SVIKFZJNSA-N	No	0.9	615.304	0
134715456	dihydrotachysterol			C28H46O	CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O	ILYCWAKSDCYMBB-PHWRSAMZSA-N	No	7.7	398.355	0
134688618	10163-49-2			C21H30O5	CC12CC(C3C(C1CCC2C(=O)CO)CCC4=CC(=O)CC(C34C)O)O	YAHNLJYKDPTSTN-DYDHZCJOSA-N	No	1	362.209	0
134692159	pirarubicin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-ULRATTRFSA-N	No	2.7	627.232	0
134693952	Clindamycin phosphate			C18H34ClN2O8PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	UFUVLHLTWXBHGZ-LSGFAQILSA-N	No	-1.2	504.146	0
134689754	102396-24-7			C36H45BrN4O6	CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C	GQWYWHOHRVVHAP-FREWARLNSA-N	No	5.6	708.252	0
134715220	alpha-Isolupanine			C15H24N2O	C1CCN2CC3CC(C2C1)CN4C3CCCC4=O	JYIJIIVLEOETIQ-MVWAYNQESA-N	No	1.6	248.189	0
134715513	Paclitaxel Poliglumex			C52H60N2O18	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.C(CC(=O)O)C(C(=O)O)N	ZPUHVPYXSITYDI-ZYOSQDPASA-N	Yes	NA	1000.384	0
134692794	CTOP			C50H67N11O11S2	CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O	PZWWYAHWHHNCHO-UOPUFXCQSA-N	No	0.5	1061.446	0
134687850	testosterone-17-glucuronide			C25H36O8	CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=CC(=O)CCC35C	NIKZPECGCSUSBV-AXXULLICSA-N	No	2	464.241	0
134692581	CARBOPROST			C21H36O5	CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	DLJKPYFALUEJCK-HNWJAJJQSA-N	No	2.9	368.256	0
134687954	GANAXOLONE			C22H36O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C)O)C)C	PGTVWKLGGCQMBR-FKSAYJJTSA-N	No	5	332.272	0
134688154	Bixin			C25H30O4	CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O	RAFGELQLHMBRHD-BLOCSRKMSA-N	No	7.5	394.214	0
134688302	Herbimycin a,streptomyces species			C30H42N2O9	CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC	MCAHMSDENAOJFZ-RUEYJIQVSA-N	No	1.8	574.289	0
134694029	Isepamicin			C22H43N5O12	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)O)N)NC(=O)C(CN)O)O	UDIIBEDMEYAVNG-DOWCLFIPSA-N	No	-6.9	569.291	0
134687906	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-FCCRBRQASA-N	No	2.1	842.514	0
134688686	ascomycin			C43H69NO12	CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C	ZDQSOHOQTUFQEM-FUIFJWFESA-N	No	2.5	791.482	0
134816864	FERRIC AMMONIUM CITRATE			C6H8FeO7+3	C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe+3]	NPFOYSMITVOQOS-UHFFFAOYSA-N	Yes	NA	247.962	3
134692180	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-KTBBDTIGSA-N	No	-0.1	631.299	0
134715239	ginkgolide K			C20H22O9	CC1=C2C(C(C34C25C(=O)OC3CC(C46C(C(=O)OC6O5)O)C(C)(C)C)O)OC1=O	MGXAKXRVQRODDX-NENMJSRPSA-N	No	0.1	406.126	0
134694148	Cefprozil monohydrate			C18H21N3O6S	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O	ALYUMNAHLSSTOU-LZEHDUJISA-N	Yes	NA	407.115	0
134688818	Pseudolaric Acid,(S)			C23H28O8	CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)O	VDGOFNMYZYBUDT-UWHUSSSGSA-N	No	2.3	432.178	0
134693910	TAS102			C29H34Cl2F6N8O12	C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O.C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O.Cl	KTHXRTQHERFOMN-ZUEHJYKXSA-N	Yes	NA	870.158	0
134715739	gemeprost			C23H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O	KYBOHGVERHWSSV-CZURJJOBSA-N	No	4.2	394.272	0
134715817	Neo-gambogic acid			C38H46O9	CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)O)C)C	BLDWFKHVHHINGR-WISUYDIXSA-N	No	6.3	646.314	0
134695356	SIMEPREVIR			C38H47N5O7S2	CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC	JTZZSQYMACOLNN-ITTCGPEASA-N	No	4.8	749.292	0
134694213	Ginsenoside Rh1			C36H62O9	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C	RAQNTCRNSXYLAH-IHCIEDRKSA-N	No	4.3	638.439	0
134715567	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-LFIIGWMYSA-N	No	2.1	842.514	0
134688106	penitrem A			C37H44ClNO6	CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(C6=C7C5OC(C8CC9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O	JDUWHZOLEDOQSR-NQDYVMCZSA-N	No	3.8	633.286	0
134715426	Erythromycin stinoprate			C45H80N2O17S	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O.CC(=O)NC(CS)C(=O)O	HXKNXCFNAJGZCM-OXSDDKAASA-N	Yes	NA	952.518	0
134693217	Neferine			C38H44N2O6	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC	MIBATSHDJRIUJK-IADGFXSZSA-N	No	6.7	624.32	0
134715109	Steviolbioside			C32H50O13	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)O	OMHUCGDTACNQEX-RREMFGNHSA-N	No	0.6	642.325	0
134688532	Senegenin			C30H45ClO6	CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C	CWHJIJJSDGEHNS-BGQUBSEGSA-N	No	5.1	536.29	0
134688667	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-PWYJSHDQSA-N	No	3.4	364.071	0
134694040	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-UNPDUPOJSA-N	No	3.6	868.566	0
134695325	MMAE			C39H67N5O7	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC	DASWEROEPLKSEI-ARKOUSIHSA-N	No	4.1	717.504	0
134688887	Corticosterone acetate			C23H32O5	CC(=O)OCC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C	WKQCPUMQBMFPLC-IEJDVFFQSA-N	No	2.5	388.225	0
134688977	ALGESTONE ACETOPHENIDE			C29H36O4	CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6	AHBKIEXBQNRDNL-GDLTUGKQSA-N	No	4.6	448.261	0
134688330	mezerein			C38H38O10	CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8	DLEDLHFNQDHEOJ-KQJASHNKSA-N	No	3.8	654.246	0
134689040	60203-57-8			C20H30O4	CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O	UQOQENZZLBSFKO-RIWMUSAJSA-N	No	3.6	334.214	0
134687880	Ouabagenin			C23H34O8	CC12CC(C3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(C(CC(C5)O)O)CO)O)O	BXSABLKMKAINIU-MGVZKCDVSA-N	No	0	438.225	0
134812808	168482-23-3			C54H71N15O9	CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C	GGYWLZFXFKFWKL-FFQUWTOJSA-N	No	1.3	1073.556	0
134693050	Hygrovetine			C20H37N3O13	CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N	GRRNUXAQVGOGFE-VLRNMJPBSA-N	No	-6.6	527.233	0
134825898	Cys-phe-phe-D-trp-lys-thr-phe-D-cys			C54H68N10O10S2	CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CS)N)O	CDMVTQHQSAPTJJ-MRUYGLOCSA-N	No	0.7	1080.456	0
134813886	neuropeptide Y (13-36)			C134H206N40O37S	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CNC=N3)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C6CCCN6	WNYKZOWMSHGMPJ-YGPTWXQHSA-N	No	-8.1	3000.522	0
134693262	aloin			C21H22O9	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O	AFHJQYHRLPMKHU-HTOBQZFFSA-N	No	-0.1	418.126	0
134693917	DLS 10			C42H68N6O6S	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	OFDNQWIFNXBECV-ZSIRCRIESA-N	No	5.8	784.492	0
134692204	Miquelianin			C21H18O13	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O	DUBCCGAQYVUYEU-NRHPQSJYSA-N	No	0.6	478.075	0
134688813	Catalpinoside,(S)			C15H22O10	C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O	LHDWRKICQLTVDL-XQZMSFQQSA-N	No	-3.2	362.121	0
134612771	25-Hydroxyvitamin D3 3-sulfate ester			C27H44O5S	CC(CCCC(C)(C)O)C1CCC2C1(CCC(=CC=C3CC(CCC3=C)OS(=O)(=O)O)C2)C	UDUUTSLXXOJCED-IDCIRZBOSA-N	No	5.7	480.291	0
134694207	ingenol			C20H28O5	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO	VEBVPUXQAPLADL-UDIQXLQDSA-N	No	0.2	348.194	0
134692568	AZD5423			C25H21F4N3O3	CC(C(C1=CC(=CC=C1)OC)OC2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)F)NC(=O)C(F)(F)F	FCNQMDSJHADDFT-NGMICRHFSA-N	No	5.7	487.152	0
134687539	UNII-T432289GYZ			C74H64O34	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O.C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O.C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	RGICUUJWGQRSPN-PKIBVNFCSA-N	Yes	NA	1496.328	0
134688679	Ginsenoside Rh2			C36H62O8	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C	CKUVNOCSBYYHIS-OROGYBKRSA-N	No	5.6	622.444	0
134688227	9,11-Dideoxy-9alpha,11alpha-epoxy-methanoprostaglandin F2alpha			C21H34O4	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O	DJKDIKIDYDXHDD-NUGYANEISA-N	No	3.9	350.246	0
134692669	Neoisoastilbin			C21H22O11	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	ZROGCCBNZBKLEL-PINUSXTNSA-N	No	0.4	450.116	0
134694132	KT5720			C32H31N3O5	CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O	ZHEHVZXPFVXKEY-LFXNRDPSSA-N	No	5.1	537.226	0
134688437	119477-85-9			C22H35NO3	CCCCCC=CCC(C=CC1=NC(=CC=C1)CC(CCCCO)O)O	JNBOAUIJLDEICX-DQBNRNBYSA-N	No	4.1	361.262	0
134692166	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-UNRJPLAWSA-N	No	-1.4	440.132	0
134692197	LY2510924			C62H88N14O10	CC(C)NCCCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CC3=CC=CC=C3)C(=O)NC(CCCCNC(C)C)C(=O)N)CC4=CC5=CC=CC=C5C=C4)CCCN=C(N)N	IJHWVENTEFSNBC-BFOXAKSWSA-N	No	3	1188.681	0
134812763	Irl-1038			C68H92N14O15S2	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)C(C)C)N	OETKRDJJNWJFOP-LYCOERJWSA-N	No	2.6	1408.631	0
134688122	FUSARENON X			C17H22O8	CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO	XGCUCFKWVIWWNW-ZMXHXVLISA-N	No	-1.1	354.131	0
134694160	112966-96-8			C20H27NO4S	C1CC2CC1C(C2NS(=O)(=O)C3=CC=CC=C3)CC=CCCCC(=O)O	PWTCIBWRMQFJBC-NHSMTEEKSA-N	No	3.6	377.166	0
134694726	Doxercalciferol			C28H44O2	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	HKXBNHCUPKIYDM-JLXIWAGUSA-N	No	6.3	412.334	0
134689750	gamma-Oryzanol			C40H58O4	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C	FODTZLFLDFKIQH-QATLRRCISA-N	No	12.1	602.434	0
134694193	Chebulagic acid			C41H30O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O	HGJXAVROWQLCTP-CATNJDLSSA-N	No	0.4	954.097	0
134692411	18649-93-9			C30H48O4	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	GBJKHDVRXAVITG-JWZFNNQHSA-N	No	4.8	472.355	0
134688242	N-acetyl Leukotriene E4			C25H39NO6S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C	BGGYAYMMFYBWEX-VLZVQZOUSA-N	No	4.6	481.25	0
134694645	PX 866			C29H35NO8	CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CN(CC=C)CC=C)C4=C(C3=O)O)COC)C)C	QIUASFSNWYMDFS-IBMSEGBPSA-N	No	1.7	525.236	0
134687472	LX0KJU7TDS			C15H18O3	CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C	CVIVANCKIBYAOP-KOMYPQRHSA-N	No	2.5	246.126	0
134688371	Ethyloestrenol			C20H32O	CCC1(CCC2C1(CCC3C2CCC4=CCCCC34)C)O	AOXRBFRFYPMWLR-MJUPKGCFSA-N	No	5.1	288.245	0
134687959	25405-85-0			C34H36O8	CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6	FQHYQCXMFZHLAE-VCOPNMBMSA-N	No	3.6	572.241	0
134692373	alpha-amanitin			C39H54N10O14S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	CIORWBWIBBPXCG-DYTPWOQGSA-N	No	-4.4	918.354	0
134693226	ENMD2076			C25H31N7O6	CC1=CC(=NN1)NC2=NC(=NC(=C2)N3CCN(CC3)C)C=CC4=CC=CC=C4.C(C(C(=O)O)O)(C(=O)O)O	KGWWHPZQLVVAPT-KPPMLZDPSA-N	Yes	NA	525.234	0
134715819	Benzoylhypaconine			C31H43NO9	CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC	MDFCJNFOINXVSU-AUJZUCKVSA-N	No	0.3	573.294	0
134693220	cefteram pivoxil			C22H27N9O7S2	CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C	UIYAXIPXULMHAI-IKJXHCRLSA-N	No	3.1	593.147	0
134694251	TAPI1			C26H37N5O5	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)NCCN	AWNBSWDIOCXWJW-JHJOLFGTSA-N	No	1.3	499.279	0
134694739	KW-3049			C28H32ClN3O6	CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl	KILKDKRQBYMKQX-LEPAHFLUSA-N	Yes	NA	541.198	0
134693215	Kakkalide			C28H32O15	COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O	QTVAYNGFFDZGDR-GMBQAICNSA-N	No	-0.9	608.174	0
134688315	Dinophysistoxin-1			C45H70O13	CC1CCC2(C(CCCO2)C)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O	CLBIEZBAENPDFY-WKPBPNKSSA-N	No	3.8	818.482	0
134813730	NA			C41H71N3O8	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CCCCC3)C)C)CN4CCCCC4	HNDXPZPJZGTJLJ-MAYGTOMJSA-N	No	4.3	733.524	0
134688307	hydrocortisone sodium phosphate			C21H29Na2O8P	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COP(=O)([O-])[O-])O)C)O.[Na+].[Na+]	RYJIRNNXCHOUTQ-JFEIDMQESA-L	Yes	NA	486.14	0
134693095	GR 79236			C15H21N5O5	C1CC(C(C1)O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	GYWXTRVEUURNEW-UNPWWVBASA-N	No	-0.1	351.154	0
134694060	Cefetamet pivoxil hydrochloride			C20H26ClN5O7S2	CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C.Cl	XAAOHMIKXULDKJ-LWPABBACSA-N	Yes	NA	547.096	0
134694900	INNO-206/INNO206			C37H42N4O13	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)CCCCCN6C(=O)C=CC6=O)CO)O)N)O	OBMJQRLIQQTJLR-KFURCGLFSA-N	No	1.3	750.275	0
134693056	FR264205			C23H30N12O8S2	CC(C)(C(=O)O)ON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)[O-]	JHFNIHVVXRKLEF-KZULUSFZSA-N	No	-3.2	666.175	0
134688663	Protopanaxatriol			C30H52O4	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C	SHCBCKBYTHZQGZ-PAPKCNLDSA-N	No	5.9	476.387	0
134715403	Mesaconitine			C33H45NO11	CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC	XUHJBXVYNBQQBD-SFONOPCVSA-N	No	-0.1	631.299	0
134688638	Lolitrem B			C42H55NO7	CC(=CC1OC2C(C(O1)(C)C)OC3CCC4(C5(C(CCC4(C36C2O6)O)CC7=C5NC8=C7C9=C(C=C8)C(=O)C1C(C9)C(OC1(C)C)(C)C)C)C)C	HGBZMCXKHKZYBF-BDVZBAKESA-N	No	5.8	685.398	0
134687884	Hexadrin			C12H8Cl6O	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-XZEGEDMBSA-N	No	3.7	379.868	0
134693186	Alisol B 23-acetate			C32H50O5	CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	NLOAQXKIIGTTRE-ZMZVJYQESA-N	No	5.4	514.366	0
134688694	Bafilomycin B1			C44H65NO13	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C	KFUFLYSBMNNJTF-WNFDYHCWSA-N	No	5.9	815.446	0
134688382	Cycloartenol			C30H50O	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C	ONQRKEUAIJMULO-RJLHEEBPSA-N	No	9.8	426.386	0
134693093	CEM-101			C43H65FN6O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)(C)F)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=N4)C5=CC(=CC=C5)N)C	IXXFZUPTQVDPPK-ZSXIELFLSA-N	No	4.3	844.475	0
134694219	Proteasome Inhibitor I			C32H50N4O8	CCC(C)C(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C=O)NC(=O)OCC1=CC=CC=C1	TYFTWYMXUWCOOB-LXSWVGFXSA-N	No	4.1	618.363	0
134694373	Faldaprevir			C40H49BrN6O9S	CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O	LLGDPTDZOVKFDU-XUGFKTDISA-N	No	6.4	868.247	0
134689764	hecogenin			C27H42O4	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	QOLRLLFJMZLYQJ-JBFPHYIVSA-N	No	4.8	430.308	0
134689000	thiamine disulfide			C24H34N8O4S2	CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C	GFEGEDUIIYDMOX-TZMBZAHPSA-N	No	-0.5	562.214	0
134693167	midecamycin			C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	DMUAPQTXSSNEDD-IKKVXLMPSA-N	No	2.6	813.451	0
134688275	27304-13-8			C10H4Cl8O	C12C(C(C3(C1O3)Cl)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl	VWGNQYSIWFHEQU-BVALCNSASA-N	No	4.2	423.771	0
134688864	11-beta-Hydroxyandrosterone			C19H30O3	CC12CCC(CC1CCC3C2C(CC4(C3CCC4=O)C)O)O	PIXFHVWJOVNKQK-KVUMHKMGSA-N	No	2.5	306.219	0
134688069	338-95-4			C21H27FO5	CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O	WAIJIHDWAKJCBX-RWRVNDKOSA-N	No	1.5	378.184	0
134692690	Inecalcitol			C26H40O3	CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	HHGRMHMXKPQNGF-SAOVQBGCSA-N	No	4.4	400.298	0
134751826	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-RNAPBSOWSA-N	No	-1.3	665.305	0
134694278	UNII-MG9PC54E43			C204H306N54O72	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CCCCNC(=O)COCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC3=CNC=N3)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C	DJIGFNCGXOAXOW-WTPNCWHFSA-N	No	-18.7	4666.201	0
134687892	Fucosterol			C29H48O	CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	OSELKOCHBMDKEJ-SISSHIJISA-N	No	8.9	412.371	0
134688328	Pinane thromboxane A2			C24H40O3	CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)C2(C)C)O	OHJIHGVLRDHSDV-BXWXEJMWSA-N	No	6.2	376.298	0
134694248	27013-91-8			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-CRAQCGIVSA-N	No	3.6	750.455	0
134694650	pimaricin			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-FWIGBIKFSA-N	No	-1.3	665.305	0
134688559	grayanotoxin III			C20H34O6	CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C	BWMFRQKICHXLSH-KQMFNSHNSA-N	No	0.3	370.236	0
134687864	Acovenoside A			C30H46O9	CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)O)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)O	DKYDBQQIQAPGMH-FBQTYHRVSA-N	No	1.1	550.314	0
134693180	Tomatidine			C27H45NO2	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1	XYNPYHXGMWJBLV-WIAOBFNCSA-N	No	6.2	415.345	0
134689039	87893-54-7			C20H30O4	CCCCCC(CC=C1C(C=CC1=O)CC=CCCCC(=O)O)O	TUXFWOHFPFBNEJ-GOYFZNSYSA-N	No	3.9	334.214	0
134689046	13,14-DIHYDRO-15-KETO PROSTAGLANDIN D2			C20H32O5	CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O	VSRXYLYXIXYEST-BLAYRMRBSA-N	No	2.4	352.225	0
134688408	19666-76-3			C30H52O3	CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C	PVLHOJXLNBFHDX-FUKRSKRZSA-N	No	6.9	460.392	0
134612779	4-(4'-Chlorobenzyloxy)benzoyl-coenzyme A			C35H45ClN7O18P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)OCC5=CC=C(C=C5)Cl)O	IHFHTPGRCROVMT-AFMZTDTESA-N	No	-1.9	1011.144	0
134692456	Deltaline			C27H41NO8	CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C	DTTPWCNKTMQMTE-JTOQDQEESA-N	No	0.6	507.283	0
134688545	Silidianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-APXYKRNHSA-N	No	0.8	482.121	0
134611787	Hydroxysitosterol			C29H50O2	CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C	SXJVFYZNUGGHRG-IKYFDAQKSA-N	No	8.2	430.381	0
134715164	Licochalcone E			C21H22O4	CC(C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O)C(=C)C	SWPKMTGYQGHLJS-DNGMOHDESA-N	No	5	338.152	0
134692168	Ginkgolide A			C20H24O9	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O	FPUXKXIZEIDQKW-RMQBGOERSA-N	No	0.6	408.142	0
134692698	Eleutheroside E			C34H46O18	COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC	FFDULTAFAQRACT-LTZDYISRSA-N	No	-1.4	742.268	0
134818110	JNJ20788560			C33H40N2O	CCN(CC)C(=O)C1=CC=C(C=C1)C(C2CC3CCC(C2)N3CCC4=CC=CC=C4)C5=CC=CC=C5	UYNOHCBAHXMLMK-UDVBAGDBSA-N	No	7.2	480.314	0
134689774	(Z)-Isopropyl 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxy-5-phenylpent-1-enyl)cyclopentyl)hept-5-enoate			C26H38O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O	JGZRPRSJSQLFBO-PAOJBBHVSA-N	No	3.8	430.272	0
134688909	4-Androstene-3,17-diol			C19H30O2	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)O	BTTWKVFKBPAFDK-BDLGILGFSA-N	No	3.4	290.225	0
134715410	Benzoylmesaconine			C31H43NO10	CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC	PULWZCUZNRVAHT-JZGNIBISSA-N	No	-0.7	589.289	0
134613209	5-(1-Hydroxyethyl)etoperidone			C19H28ClN5O2	CCN1C(=NN(C1=O)CCCN2CCN(CC2)C3=CC=C(C=C3)Cl)C(C)O	SFUAKAHYRGEXLE-HNNXBMFYSA-N	No	2.3	393.193	0
134688142	3-[(3-Cholamidopropyl)dimethylammonio]-2-hydroxy-1-propanesulfonate			C32H58N2O8S	CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C	GUQQBLRVXOUDTN-CPRXJOAMSA-N	No	1.9	630.391	0
134694096	Davercin			C38H65NO14	CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C	NKLGIWNNVDPGCA-HYKJVUFDSA-N	No	4.1	759.441	0
134693144	p-Nitrophenyl-alpha-D-maltoside			C18H25NO13	C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O	IAYJZWFYUSNIPN-LXSQNIEKSA-N	No	-2.6	463.133	0
134687947	ALPHA-CARYOPHYLLENE			C15H24	CC1=CCC(C=CCC(=CCC1)C)(C)C	FAMPSKZZVDUYOS-YRWGZVKJSA-N	No	4.5	204.188	0
134692716	Bruceine D			C20H26O9	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O	JBDMZGKDLMGOFR-FXEOCLBTSA-N	No	-2.4	410.158	0
134612785	92950-25-9			C20H32O5	CCCCCC(C(C=CC=CC=CC=CC(CCCC(=O)O)O)O)O	UXVRTOKOJOMENI-RJLXEJLQSA-N	No	3.1	352.225	0
134694344	MMAF			C39H65N5O8	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC	MFRNYXJJRJQHNW-JODMTGBMSA-N	No	2.1	731.483	0
134694007	TT 232			C45H58N10O9S2	CC(C(C(=O)N)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)O	SNAJPQVDGYDQSW-XTMGSULKSA-N	No	0.5	946.383	0
134687844	Cholesteryl arachidonate			C47H76O2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	IMXSFYNMSOULQS-NLWLYCRQSA-N	No	15.6	672.585	0
134694144	Ononin			C22H22O9	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O	MGJLSBDCWOSMHL-DMPBTCDHSA-N	No	1	430.126	0
134686829	THYMOLPHTHALEIN MONOPHOSPHORIC ACID, DISODIUM SALT			C28H30NaO7P	CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)(O)[O-])C(C)C)C(C)C)O.[Na+]	LQKRLVLDBOCZSK-JCOPYZAKSA-M	Yes	NA	532.163	0
134688321	BETA-AMANITIN			C39H53N9O15S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	IEQCUEXVAPAFMQ-FPRDJREJSA-N	No	-3.8	919.338	0
134687055	cinepazide maleate			C26H35N3O9	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3.C(=CC(=O)O)C(=O)O	XSTJTOKYCAJVMJ-UHDJGPCESA-N	Yes	NA	533.237	0
134692165	Wilforlide A			C30H46O3	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C	HHQJBWYXBWOFJY-OVAYZAMGSA-N	No	6.9	454.345	0
134715108	Procyanidin A1			C30H24O12	C1C(C(OC2=C3C4C(C(OC5=CC(=CC(=C45)O)O)(OC3=CC(=C21)O)C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O	NSEWTSAADLNHNH-LQBIBLAPSA-N	No	2.4	576.127	0
134694194	Chebulinic acid			C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-ZGKGKMGYSA-N	No	0.7	956.113	0
134715132	Torilin			C22H32O5	CC=C(C)C(=O)OC1CC(C2CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)C	IQWVFAXBJQKUDH-LEXNJIKYSA-N	No	3.4	376.225	0
134695320	Cycloartenol ferulate			C40H58O4	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C	FODTZLFLDFKIQH-VVRSCMOVSA-N	No	12.1	602.434	0
134688993	Copper(II) acetylacetonate			C10H16CuO4	CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cu]	ZKXWKVVCCTZOLD-GSBNXNDCSA-N	Yes	NA	263.034	0
134816920	MS32			C17H17ClF3NO4	CCOC(=O)CCC1=C(NC2=CC(=C(C=C21)C(F)(F)F)Cl)C(=O)OCC	YESSFGUPMAKRMY-UHFFFAOYSA-N	No	4.6	391.08	0
134826556	Glu-Asp-Leu-Phe-Ser-Pro			C32H46N6O12	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N	YHDFMOYMWMYOSZ-BTNSXGMBSA-N	No	-3.5	706.317	0
134715653	Macranthoidin A			C59H96O27	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O	VUEGHZSQVJADCO-ZNQIDHKCSA-N	No	-1.9	1236.614	0
134812819	TT 232			C45H58N10O9S2	CC(C(C(=O)N)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)O	SNAJPQVDGYDQSW-CTBDTQBNSA-N	No	0.5	946.383	0
134813612	Neoagarotetraose			C24H38O19	C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)OC4C5COC4C(C(O5)OC6C(C(OC(C6O)O)CO)O)O)CO)O)O)O	XASQSRDYYCWSME-ZSSOWDHVSA-N	No	-6.5	630.201	0
134688008	Sodium tauroglycocholate			C28H47N2NaO8S	CC(CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	PUODKHBECQMSKY-NPXZCFRFSA-M	Yes	NA	594.295	0
134688450	42037-24-1			C25H38O8	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC5C(C(C(C(O5)C(=O)O)O)O)O)C	CLQMBSSRTBUNDV-YWAFSICYSA-N	No	2.3	466.257	0
134715211	Mogroside IIIe			C48H82O19	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C	QATISCJMIITVAB-FZANIXFRSA-N	No	0.6	962.545	0
134715263	2'-O-Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)OC(=O)C7=CC=CC=C7)O	LYPYOTHXDUDQAL-VNVBOSDNSA-N	No	1.2	584.189	0
134691999	ACHN 490			C25H48N6O10	CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNCCO)N)N)NC(=O)C(CCN)O)O	IYDYFVUFSPQPPV-GXCXAMNOSA-N	No	-6.2	592.343	0
134693053	Steviolbioside			C32H50O13	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)O	OMHUCGDTACNQEX-XFCGNCRCSA-N	No	0.6	642.325	0
134687327	UNII-6AS45Z0HXU			C66H92O23	CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O.CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC=C5)C=O)OC6C(C(C(C(O6)CO)O)O)O	CQHRSMXVORPUCB-GMQZFOTJSA-N	Yes	NA	1252.603	0
134715214	Physalin H			C28H31ClO10	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)Cl)O)OCC2C(=O)O3)C	YNEPXUIPALKHAU-JGGZURDXSA-N	No	0.4	562.161	0
134611786	Hupeheninoside			C33H55NO7	CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CC(CC6)OC7C(C(C(C(O7)CO)O)O)O)C)O)C	YPEOJRRZBDHCLW-DNOPIHJPSA-N	No	4	577.398	0
134817214	Gambogenic Acid			C38H46O8	CC(=CCCC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC34C5CC(C=C3C2=O)C(=O)C4(OC5(C)C)CC=C(C)C(=O)O)O)C)C	RCWNBHCZYXWDOV-KVUJOVKHSA-N	No	7.9	630.319	0
134688474	4-Estren-3alpha,17beta-diol			C18H28O2	CC12CCC3C(C1CCC2O)CCC4=CC(CCC34)O	CMXKUJNZWYTFJN-MRMCGTTGSA-N	No	2.7	276.209	0
134688123	Anisodine hydrobromide			C17H22BrNO5	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O.Br	GJPDCORRBGIJOP-BVNVJSNWSA-N	Yes	NA	399.068	0
134688276	Methylandrostenediol			C20H32O2	CC12CCC(CC1=CCC3C2CCC4(C3CCC4(C)O)C)O	WRWBCPJQPDHXTJ-QTCMIBMWSA-N	No	3.7	304.24	0
134820572	Incensole			C20H34O2	CC1=CCCC(=CCC2(CCC(O2)(C(CC1)O)C)C(C)C)C	SSBZLMMXFQMHDP-LRQRMEBUSA-N	No	4.1	306.256	0
134688384	Friedelan-3alpha-ol			C30H52O	CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O	XCDQFROEGGNAER-XKVZSHMDSA-N	No	10.1	428.402	0
134611760	6-Methylprednisolone-21-hemisuberate N,N,N'-triethylenediamine amide			C38H60N2O7	CCN(CC)CCN(CC)C(=O)CCCCCCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CC(C4=CC(=O)C=CC34C)C)O)C)O	MONVLJKZTUMHGF-WLJATSRLSA-N	No	5	656.44	0
134692200	Eriocitrin			C27H32O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O	OMQADRGFMLGFJF-KYMFCKQYSA-N	No	-1.4	596.174	0
134612780	93513-59-8			C22H18O7	CC1=CC(=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)OC4C5=CCOC5CCO4)O)O	TUSQXSZBOGDCBU-IVZQSRNASA-N	No	3.2	394.105	0
134692548	NSC177223			C13H15N5O6	C1=C(C(=O)C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)C(=O)N	SPBWHPXCWJLQRU-VYJQFRQHSA-N	No	-1.9	337.102	0
134695359	Silicristin			C25H22O10	COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O	BMLIIPOXVWESJG-VYXDCIHLSA-N	No	2.1	482.121	0
134612769	20-Methyl-13,14-didehydro-2,4-inter-3-phenylene prostaglandin I2			C24H30O5	CCCCCCC(C#CC1C(CC2C1CC(=CC3=CC(=CC=C3)C(=O)O)O2)O)O	SHLMYINSZJENNN-LQTWUYMNSA-N	No	4.3	398.209	0
134715393	130209-76-6			C26H38O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O	JGZRPRSJSQLFBO-QZWSLKQVSA-N	No	3.8	430.272	0
134819267	Glutathionylcobalamin		HMDB0002202	C72H105CoN16O20PS	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.C(CC(=O)NC(C[S-])C(=O)NCC(=O)O)C(C(=O)O)N.[Co+2]	SJABCELXZIQMHP-UHFFFAOYSA-L	Yes	NA	1635.648	0
134693139	Helicid			C13H16O7	C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O	OLZAGZCCJJBKNZ-JVASRFHESA-N	No	-0.9	284.09	0
134813481	UNII-5LJI43ULT6			C203H309N59O72	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CO)NC(=O)C	ATRPYHGHEKQHIX-KLQWCMIASA-N	No	-17	4727.24	0
134688429	Actein			C37H56O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	NEWMWGLPJQHSSQ-ZCVDRZFLSA-N	No	3.3	676.382	0
134820419	S-Acetylglutathione			C12H18N3O7S-	CC(=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]	FVRWSIPJNWXCEO-YUMQZZPRSA-M	No	-3.1	348.087	-1
134694222	Punicalin			C34H22O22	C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O	IQHIEHIKNWLKFB-LZVSLZAASA-N	No	-0.3	782.06	0
134715224	kamebakaurin			C20H30O5	CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C	WHSUEVLJUHPROF-JNGYPIIJSA-N	No	1.4	350.209	0
134687691	Erythromycin cyclocarbonate			C38H65NO14	CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C	NKLGIWNNVDPGCA-JMGYFKFNSA-N	No	4.1	759.441	0
135413533	TAS-103			C20H19N3O2	CN(C)CCNC1=C2C(=C3C=CC(=CC3=N1)O)C4=CC=CC=C4C2=O	ROWSTIYZUWEOMM-UHFFFAOYSA-N	No	3.9	333.148	0
135460965	neopterin			C9H11N5O4	C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(CO)O)O	BMQYVXCPAOLZOK-INEUFUBQSA-N	No	-3.5	253.081	0
135415876	(6R)-tetrahydrofolic acid			C19H23N7O6	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	MSTNYGQPCMXVAQ-NEPJUHHUSA-N	No	-0.6	445.171	0
135435145	AC1O41GI			C12H13BrN4O	CN(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Br	GOWRNSRTHDQMEC-UHFFFAOYSA-N	No	1.4	308.027	0
135480658	AC1LADT8			C14H10ClN3O	C1=CC=C2C(=C1)C=CC=C2C3=C(C(=O)NC(=N3)N)Cl	KQTLBSJUSWCDBB-UHFFFAOYSA-N	No	2.4	271.051	0
135480644	AC1LADRZ			C10H6Cl2IN3O	C1=CC(=C(C=C1Cl)C2=C(C(=O)NC(=N2)N)I)Cl	HVRYWUNGKDMRNA-UHFFFAOYSA-N	No	2.3	380.893	0
135413565	AG-024322			C23H20F2N6	CCNCC1=C(C(=CN=C1)C2=CC3=C(C=C2)NN=C3C4=NC5=C(C=C(C=C5N4)F)F)C	MEKASOQEXYKAKM-UHFFFAOYSA-N	No	3.7	418.172	0
135402030	guanosine diphos-phate			C10H15N5O11P2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N	QGWNDRXFNXRZMB-UHFFFAOYSA-N	No	-4.6	443.024	0
135480670	AC1LADU8			C9H7BrN4O	C1=CN=CC=C1C2=C(C(=O)NC(=N2)N)Br	QIIMXDWNRPTCFV-UHFFFAOYSA-N	No	0.2	265.98	0
135435119	4(3H)-Pyrimidinone, 2-amino-5-chloro-6-(2-hydroxyphenyl)-			C10H8ClN3O2	C1=CC=C(C(=C1)C2=C(C(=O)NC(=N2)N)Cl)O	VRWOGCPTMDNFTL-UHFFFAOYSA-N	No	0.8	237.031	0
135458645	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-OZFKZPMASA-N	No	4.7	846.442	0
135499653	Levofloxacin & Ethambutol & Rifampicin			C71H102FN9O18	CCC(CO)NCCNC(CC)CO.CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	RRLMNMDFYNMCJS-QRFOOLAYSA-N	Yes	NA	1387.733	0
135491477	AC1O5BPE			C11H14N4O6S	C(C1C(C(C(O1)N2C(=O)C(C3=C2N=C(NC3=O)N)S)O)O)O	RGBFJVRXYWOCSU-HSEJMWGJSA-N	No	-3.1	330.063	0
135480625	AC1LADQ8			C10H7FIN3O	C1=CC=C(C(=C1)C2=C(C(=O)NC(=N2)N)I)F	UJOZREWWJGVFCU-UHFFFAOYSA-N	No	1.1	330.962	0
135435157	CHEMBL55863			C12H12ClN3O3	COC1=CC=CC(=C1OC)C2=C(C(=O)NC(=N2)N)Cl	XNFRQVIDXVUJDA-UHFFFAOYSA-N	No	1.1	281.057	0
135480632	AC1LADQT			C10H7ClIN3O	C1=CC(=CC(=C1)Cl)C2=C(C(=O)NC(=N2)N)I	DXBYKELYJFUZHI-UHFFFAOYSA-N	No	1.6	346.932	0
135403801	Spectrum_001910			C10H12N4O5	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	UGQMRVRMYYASKQ-VTHZCTBJSA-N	No	-1.3	268.081	0
135480639	AC1LADRE			C11H10IN3O2	COC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)I	ZUBOQFMGNULWCW-UHFFFAOYSA-N	No	1	342.982	0
135449333	LY-518674			C23H27N3O4	CC1=CC=C(C=C1)CN2C(=O)NC(=N2)CCCC3=CC=C(C=C3)OC(C)(C)C(=O)O	PNHFDVSKDSLUFH-UHFFFAOYSA-N	No	3.6	409.2	0
135435164	AC1O41HK			C8H6ClN3O2	C1=COC(=C1)C2=C(C(=O)NC(=N2)N)Cl	GQFVMLWNFXYYQK-UHFFFAOYSA-N	No	0.3	211.015	0
135433604	(-)-Carbovir			C11H13N5O2	C1C(C=CC1N2C=NC3=C2N=C(NC3=O)N)CO	XSSYCIGJYCVRRK-RQJHMYQMSA-N	No	-0.6	247.107	0
135435126	AC1O41FG			C10H8ClN3O2	C1=CC(=CC(=C1)O)C2=C(C(=O)NC(=N2)N)Cl	KGZFSNRWTROPFP-UHFFFAOYSA-N	No	0.8	237.031	0
135435138	CHEMBL54584			C14H16ClN3O	CC(C)(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Cl	QJDDDSTYSDHVSB-UHFFFAOYSA-N	No	2.8	277.098	0
135480663	AC1LADTN			C8H6IN3O2	C1=COC(=C1)C2=C(C(=O)NC(=N2)N)I	UFAYJIFWNGBGPT-UHFFFAOYSA-N	No	0.1	302.95	0
135476605	GTPL437			C25H31N7O6	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OC(=O)CNC4=CC(=C(C=C4)OC)OC	IVMDHVYKPFWOBS-UHFFFAOYSA-N	No	3.2	525.234	0
135430508	3'-Hydroxy-5'-(4-methyl-perhydro-1,4-diazepin-1-yl)benzoxazinorifamycin			C49H60N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCCN(CC7)C)O3)C	LAZDHOORRPPJMC-RMQOHOEDSA-N	No	2.3	912.416	0
135438060	Krm-1671			C49H62N4O12	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)O)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)C	JJJKMGJGGRGKMM-DBDGUZHLSA-N	No	2.7	898.436	0
135402025	4033-27-6			C19H21N7O6	C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	OZRNSSUDZOLUSN-UHFFFAOYSA-N	No	-0.9	443.155	0
135409467	Hydroxyurea & ddI			C11H16N6O5	C1CC(OC1CO)N2C=NC3=C2N=CNC3=O.C(=O)(N)NO	UFEGBDWWUQQOHG-UOERWJHTSA-N	Yes	NA	312.118	0
135488186	148235-95-4			C49H61N3O15	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N(CCOC)CCOC)O3)C	IHIYRIKFOCIDQS-DPLNVJFLSA-N	No	1.9	931.41	0
135410910	PD-198961			C27H35N5O2	CC1CCCC(N1CCCCCN2C3=CC=CC=C3N=C(C2=O)C4=C(C=CC(=C4)C(=N)N)O)C	MJOCBYOXSDKPPM-KDURUIRLSA-N	No	4	461.279	0
135463008	Atovaquone & Rifabutin			C68H81ClN4O14	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C.C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	LXSLRYATHDEJRN-OTGVDLQNSA-N	Yes	NA	1212.544	0
135480603	AC1LADGJ			C12H19N5O4	CC(C)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N	WPGDZJQNTXKQRN-UHFFFAOYSA-N	No	-1.2	297.144	0
135467856	guanosine imidodiphosphate			C10H16N6O10P2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N	SSJHDOWLBRJETR-UUOKFMHZSA-N	No	-4.9	442.04	0
135463444	SCHEMBL4188092			C14H10IN2O5P	C1=CC=C(C(=C1)C2=NC3=C(C=C(C=C3)I)C(=O)N2)OP(=O)(O)O	ARYLCRBALOSEFX-UHFFFAOYSA-N	No	1.3	443.937	0
135480672	AC1LADUE			C8H6ClN5O	C1=CN=C(C=N1)C2=C(C(=O)NC(=N2)N)Cl	LMIFCDQQGCOEHQ-UHFFFAOYSA-N	No	-0.9	223.026	0
135480646	AC1LADS5			C10H6Cl2IN3O	C1=C(C=C(C=C1Cl)Cl)C2=C(C(=O)NC(=N2)N)I	QXOMUWHOYUICFL-UHFFFAOYSA-N	No	2.3	380.893	0
135435133	AC1O41FU			C13H14IN3O2	CCCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)I	MGQWBXPLFVFZOW-UHFFFAOYSA-N	No	1.9	371.013	0
135480665	AC1LADTT			C8H6IN3O2	C1=COC=C1C2=C(C(=O)NC(=N2)N)I	BUKSXHWXQIEQMQ-UHFFFAOYSA-N	No	0.1	302.95	0
135480627	AC1LADQE			C11H10BrN3O2	COC1=CC=CC=C1C2=C(C(=O)NC(=N2)N)Br	MZYSYNKAXMNKDO-UHFFFAOYSA-N	No	1.2	294.996	0
135480634	AC1LADQZ			C10H7IN4O3	C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=O)NC(=N2)N)I	VXTXTXSPZIZKTK-UHFFFAOYSA-N	No	0.8	357.956	0
135431038	SCHEMBL8450126			C32H56N6O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C(C(C)C)N)OCN1C=NC2=C1N=C(NC2=O)N	KDDCPBBHHHXDCG-GPNIZQGCSA-N	No	7.5	620.426	0
135435140	AC1O41G8			C14H16IN3O	CC(C)(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)I	XQHULTKPZPJASX-UHFFFAOYSA-N	No	2.7	369.034	0
135435121	4(3H)-Pyrimidinone, 2-amino-5-bromo-6-(3-bromophenyl)-			C10H7Br2N3O	C1=CC(=CC(=C1)Br)C2=C(C(=O)NC(=N2)N)Br	ADVKJCPIWWIACP-UHFFFAOYSA-N	No	1.9	344.894	0
135436455	105868-85-7			C10H15N5O3	C1=NC2=C(N1CC(CCO)CO)N=C(NC2=O)N	SCBFBAWJWLXVHS-UHFFFAOYSA-N	No	-1.9	253.117	0
135453598	AC1LADRN			C10H7FIN3O	C1=CC(=CC=C1C2=C(C(=O)NC(=N2)N)I)F	YQTHRELPZGPWGW-UHFFFAOYSA-N	No	1.1	330.962	0
135415579	N(2)-Phenylguanine			C11H9N5O	C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)NC=N3	JDCULXHGRMPCAM-UHFFFAOYSA-N	No	0.9	227.081	0
135440029	CHEMBL152256			C13H10F3N5O	C1=CC(=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)CC(F)(F)F	LYMSMIVPXNLRNH-UHFFFAOYSA-N	No	2.3	309.084	0
135435166	AC1O41HO			C13H9BrN4O	C1=CC=C2C(=C1)C=CC(=N2)C3=C(C(=O)NC(=N3)N)Br	LGHDBOHUHVQUQU-UHFFFAOYSA-N	No	1.5	315.996	0
135402310	6-iodo-2-methyl-1H-quinazolin-4-one			C9H7IN2O	CC1=NC2=C(C=C(C=C2)I)C(=O)N1	CLIGMJNZKHULNR-UHFFFAOYSA-N	No	1.3	285.96	0
135435114	4(3H)-Pyrimidinone, 2-amino-5-bromo-6-(2-chlorophenyl)-			C10H7BrClN3O	C1=CC=C(C(=C1)C2=C(C(=O)NC(=N2)N)Br)Cl	ZSXNYEOQDVFXRF-UHFFFAOYSA-N	No	1.9	298.946	0
135435147	4(3H)-Pyrimidinone, 2-amino-5-bromo-6-(4-hydroxyphenyl)-			C10H8BrN3O2	C1=CC(=CC=C1C2=C(C(=O)NC(=N2)N)Br)O	BPQDHWHENINUML-UHFFFAOYSA-N	No	0.9	280.98	0
135430930	ZDV & ddI			C20H25N9O7	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].C1CC(OC1CO)N2C=NC3=C2N=CNC3=O	ZGSNZRAMSHLKAK-CPEOKENHSA-N	Yes	NA	503.188	0
135480629	AC1LADQK			C10H7ClFN3O	C1=CC(=CC(=C1)F)C2=C(C(=O)NC(=N2)N)Cl	YFIFDYUYUNDVSO-UHFFFAOYSA-N	No	1.3	239.026	0
135483768	AC1L9UGI			C30H34N10O10S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=CC(=C3)C(=O)NC(CCC(=O)O)C(=O)O	WZXHBSZKMIXPFR-UHFFFAOYSA-N	Yes	NA	726.218	0
135435141	AC1O41GA			C16H12BrN3O	C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)Br	LCLOKVLVPZSBRO-UHFFFAOYSA-N	No	2.9	341.016	0
135435155	AC1O41H2			C12H12BrN3O3	COC1=CC(=CC(=C1)C2=C(C(=O)NC(=N2)N)Br)OC	YRCCTKMQIARANK-UHFFFAOYSA-N	No	1.2	325.006	0
135435128	AC1O41FK			C12H12BrN3O2	CCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Br	UTYJAEFEDXZERN-UHFFFAOYSA-N	No	1.6	309.011	0
135480648	AC1LADSB			C10H6BrCl2N3O	C1=CC(=C(C=C1C2=C(C(=O)NC(=N2)N)Br)Cl)Cl	ZUTMRDOREZJGSK-UHFFFAOYSA-N	No	2.5	332.907	0
135435122	4(3H)-Pyrimidinone, 2-amino-6-(3-bromophenyl)-5-iodo-			C10H7BrIN3O	C1=CC(=CC(=C1)Br)C2=C(C(=O)NC(=N2)N)I	ANNSJLJZORKOJG-UHFFFAOYSA-N	No	1.7	390.882	0
135430512	Krm 1668			C51H64N4O13	CCC(C)N1CCN(CC1)C2=CC(=O)C3=NC4=C5C6=C(C(=C7C5=C(C(O7)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C4OC3=C2)C6=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O)C)O	GWADEWYNTVXUNB-RZHLIOQJSA-N	No	3.3	940.447	0
135458018	AC1LADST			C10H6BrF2N3O	C1=CC(=C(C=C1F)C2=C(C(=O)NC(=N2)N)Br)F	PPJUTIWEKWGPCG-UHFFFAOYSA-N	No	1.4	300.966	0
135398556	(6S)-10-HCO-H4folate	C00234		C20H23N7O7	C1C(NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	AUFGTPPARQZWDO-YPMHNXCESA-N	No	-1.2	473.166	0
135483898	Rifampin & Pyrazinamide & Sparfloxacin			C67H85F2N11O16	CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.C1=CN=C(C=N1)C(=O)N	ATCANQQAOLVTHT-FTLUNBSUSA-N	Yes	NA	1337.614	0
135415735	NSC604979			C10H7BrN4O3	C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=O)NC(=N2)N)Br	FTRWXOPDEGKEOI-UHFFFAOYSA-N	No	1.1	309.97	0
135480641	AC1LADRQ			C10H7ClIN3O	C1=CC(=CC=C1C2=C(C(=O)NC(=N2)N)I)Cl	LAQVGSHDIFLIFU-UHFFFAOYSA-N	No	1.6	346.932	0
135435148	AC1O41GO			C11H10BrN3O2	COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Br	WJZYUNGLPMYBKS-UHFFFAOYSA-N	No	1.2	294.996	0
135480655	AC1LADSZ			C10H6ClF2N3O	C1=C(C=C(C=C1F)F)C2=C(C(=O)NC(=N2)N)Cl	ZPQPPZMCIKFAGN-UHFFFAOYSA-N	No	1.4	257.017	0
135453766	5'-Hexamethyleneiminylbenzoxazinorifamycin			C49H59N3O12	CC1C=CC=C(C(=O)NC2=C3C(=NC4=C(O3)C=C(C=C4)N5CCCCCC5)C6=C7C(=C(C(=O)C6=C2O)C)OC(C7=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	CAPIQTFXKVCZGG-AWXRKQRMSA-N	No	5.4	881.41	0
135435117	4(3H)-Pyrimidinone, 2-amino-5-bromo-6-(2-methylphenyl)-			C11H10BrN3O	CC1=CC=CC=C1C2=C(C(=O)NC(=N2)N)Br	ZIFFHPPIXDTRJP-UHFFFAOYSA-N	No	1.6	279.001	0
135435160	AC1O41HC			C10H6F2IN3O	C1=CC(=C(C(=C1)F)C2=C(C(=O)NC(=N2)N)I)F	SWHQWHOOOGEHCL-UHFFFAOYSA-N	No	1.2	348.952	0
135448147	2-(diethylamino)-6-methylpyrimidin-4-ol			C9H15N3O	CCN(CC)C1=NC(=CC(=O)N1)C	NQCPECCCWDWTJJ-UHFFFAOYSA-N	No	0.4	181.122	0
135483896	5'-Bis(2-ethoxyethyl)aminobenzoxazinorifamycin			C51H65N3O14	CCOCCN(CCOCC)C1=CC2=C(C=C1)N=C3C4=C5C6=C(C(=O)C4=C(C(=C3O2)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC(C5=O)(O6)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)C	YQZUWPMJDRQPDO-LMAFRRIDSA-N	No	4.7	943.447	0
135480674	AC1LADUK			C8H6IN5O	C1=CN=C(C=N1)C2=C(C(=O)NC(=N2)N)I	SBCQOAWQLURFQL-UHFFFAOYSA-N	No	-1.1	314.962	0
135480622	72962-09-5			C10H8ClN3O	C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Cl	VOSRRSSOXKZTFS-UHFFFAOYSA-N	No	1.2	221.036	0
135480631	AC1LADQQ			C10H7BrClN3O	C1=CC(=CC(=C1)Cl)C2=C(C(=O)NC(=N2)N)Br	DPRPYFUMFSDKEY-UHFFFAOYSA-N	No	1.9	298.946	0
135401038	74602-60-1			C10H7FIN3O	C1=CC(=CC(=C1)F)C2=C(C(=O)NC(=N2)N)I	OKNMQQVSQSQFEN-UHFFFAOYSA-N	No	1.1	330.962	0
135483893	Rifampicin & Isoniazid & Ethambutol			C59H89N9O15	CCC(CO)NCCNC(CC)CO.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.C1=CN=CC=C1C(=O)NN	JUSBWHHRGJYZJL-ZTGWMQOYSA-N	Yes	NA	1163.648	0
135415611	AC1MHMUW			C9H13N5O3	C1=NC2=C(N1CCC(CO)O)N=C(NC2=O)N	QOVUZUCXPAZXDZ-YFKPBYRVSA-N	No	-2.1	239.102	0
135446895	L-glutamine & ACV			C13H21N7O6	C1=NC2=C(N1COCCO)N=C(NC2=O)N.C(CC(=O)N)C(C(=O)O)N	RCSKZDNUOWXZPK-HVDRVSQOSA-N	Yes	NA	371.155	0
135410306	CHEMBL154209			C14H15N5O2	COCCN1C=NC2=C1N=C(NC2=O)NC3=CC=CC=C3	GAGYIXNTGLUHEZ-UHFFFAOYSA-N	No	0.6	285.123	0
135448338	3'-Hydroxy-5'-(4-methyl-piperazin-1-yl)benzoxazinorifamycin			C48H58N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)C)O3)C	MNARIPPILUOGLN-ZZUAHCNISA-N	No	2	898.4	0
135435167	AC1O41HQ			C13H9IN4O	C1=CC=C2C(=C1)C=CC(=N2)C3=C(C(=O)NC(=N3)N)I	DXMMLHPCVFPQEE-UHFFFAOYSA-N	No	1.3	363.982	0
135480636	AC1LADR5			C11H7F3IN3O	C1=CC(=CC(=C1)C(F)(F)F)C2=C(C(=O)NC(=N2)N)I	STOMVMLFBPMGFN-UHFFFAOYSA-N	No	1.9	380.959	0
135433376	Krm 1657	C14539		C50H62N4O13	CCCN1CCN(CC1)C2=CC(=O)C3=NC4=C5C6=C(C(=C7C5=C(C(O7)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C4OC3=C2)C6=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O)C)O	ZODCXYAIOGQHKM-VDPAUJFTSA-N	No	2.9	926.431	0
135403805	UNII-M2X04R2E2Y			C11H10N4O4	COC(=O)NN=CC1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]	OVGGLBAWFMIPPY-UHFFFAOYSA-N	No	-0.8	262.07	0
135483783	Sparfloxacin (CI 978) & Rifampin & Ethambutol			C72H104F2N10O17	CCC(CO)NCCNC(CC)CO.CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	BGUINKDMYUFGMA-LRRQMTJNSA-N	Yes	NA	1418.755	0
135474577	148236-02-6			C51H64N4O14	CCOCCN1CCN(CC1)C2=CC(=O)C3=NC4=C5C6=C(C(=C7C5=C(C(O7)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C4OC3=C2)C6=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O)C)O	ZNFILUTWBUAFGP-ZWNIZEGHSA-N	No	2.2	956.442	0
135415614	CHEMBL153866			C13H9Cl2F2N5O	C1=CC(=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)C(C(F)(F)Cl)Cl	IKHHSQLCGHNGJW-UHFFFAOYSA-N	No	2.7	359.015	0
135499582	AC1LA59F			C43H56N10O8	CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)C(=O)NC(C)(C)C.C1CC(OC1CO)N2C=NC3=C2N=CNC3=O	OXQQFQJSPPKLOR-YMNILEOASA-N	Yes	NA	840.428	0
135402049	Immucillins, 17			C11H14N4O4	C1=C(C2=C(N1)C(=O)NC=N2)C3C(C(C(N3)CO)O)O	IWKXDMQDITUYRK-UHFFFAOYSA-N	No	-2.3	266.102	0
135435131	AC1O41FQ			C12H12ClN3O2	CCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Cl	NJKWHNZYXAPARH-UHFFFAOYSA-N	No	1.5	265.062	0
135435124	4(3H)-Pyrimidinone, 2-amino-5-bromo-6-(3-iodophenyl)-			C10H7BrIN3O	C1=CC(=CC(=C1)I)C2=C(C(=O)NC(=N2)N)Br	XDOJMPNAFLOEGQ-UHFFFAOYSA-N	No	1.9	390.882	0
135488188	129791-95-3			C52H66N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CCC(C)C)O3)C	VATDKVBZJPWDMR-PMMTUQPOSA-N	No	3.7	954.463	0
135499570	KRM-1648 & Clarithromycin			C89H133N5O26	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)C	QHKWWJJGJBLMKV-UFAMGAKRSA-N	Yes	NA	1687.924	0
135464156	N,N'-Monomethylenebis(pyridiniumaldoxime)			C13H14N4O2+2	C1=C[N+](=CC=C1C=NO)C[N+]2=CC=C(C=C2)C=NO	CMMIGIRGSXYBDN-UHFFFAOYSA-P	No	1.3	258.112	2
135441203	SCHEMBL3918088			C33H38N4O6S2	CC1=C(C(=CC=C1)C)CNC2(C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O)CCC(C)(C)C	RGLQGAGMCKRGQY-UHFFFAOYSA-N	No	4.7	650.223	0
135480643	AC1LADRW			C10H6BrCl2N3O	C1=CC(=C(C=C1Cl)C2=C(C(=O)NC(=N2)N)Br)Cl	CWDMFRCVTUEIQG-UHFFFAOYSA-N	No	2.5	332.907	0
135435162	AC1O41HG			C10H5F3IN3O	C1=C(C=C(C(=C1F)C2=C(C(=O)NC(=N2)N)I)F)F	RELJQGNTFUMWFL-UHFFFAOYSA-N	No	1.3	366.943	0
135448974	3'-Hydroxy-5'-pyrrolidinbenzoxazinorifamycin			C47H55N3O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCCC7)O3)C	DKKCFUIPAGWNLA-DZBBFPJVSA-N	No	2.6	869.373	0
135415634	AC1MHN7M			C11H17N5O3	C1=NC2=C(N1CCCC(CO)CO)N=C(NC2=O)N	RIYDAIXKNFUKSN-UHFFFAOYSA-N	No	-1.6	267.133	0
135483791	Clarithromycin & Rifampin			C81H127N5O25	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	CKCJGLVSFCJAKI-OSCMULLYSA-N	Yes	NA	1569.882	0
135480624	4(1H)-Pyrimidinone, 2-amino-5-bromo-6-(2-fluorophenyl)-			C10H7BrFN3O	C1=CC=C(C(=C1)C2=C(C(=O)NC(=N2)N)Br)F	UHKUZWMIMIJLAZ-UHFFFAOYSA-N	No	1.3	282.976	0
135435158	AC1O41H8			C12H12BrN3O3	COC1=CC=CC(=C1OC)C2=C(C(=O)NC(=N2)N)Br	JINSEMUNZXONAH-UHFFFAOYSA-N	No	1.2	325.006	0
135480651	AC1LADSK			C10H6BrF2N3O	C1=CC(=C(C(=C1)F)F)C2=C(C(=O)NC(=N2)N)Br	BSFOJQJGMOJFII-UHFFFAOYSA-N	No	1.4	300.966	0
135480650	AC1LADSH			C10H6ClF2N3O	C1=CC(=C(C(=C1)F)F)C2=C(C(=O)NC(=N2)N)Cl	URZJSUAABZSCNJ-UHFFFAOYSA-N	No	1.4	257.017	0
135415616	CHEMBL152257			C12H9F2N5O	C1=CC(=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)C(F)F	JRLITVMWEMTPRW-UHFFFAOYSA-N	No	1.5	277.078	0
135480657	AC1LADT5			C10H6F2IN3O	C1=C(C=C(C=C1F)F)C2=C(C(=O)NC(=N2)N)I	ZKPLHALDDUBAPZ-UHFFFAOYSA-N	No	1.2	348.952	0
135444024	AC1LADRK			C10H7BrFN3O	C1=CC(=CC=C1C2=C(C(=O)NC(=N2)N)Br)F	FFHKBAKFBGNHID-UHFFFAOYSA-N	No	1.3	282.976	0
135435132	AC1O41FS			C13H14BrN3O2	CCCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Br	VWDVFOYPWUDFQT-UHFFFAOYSA-N	No	2.1	323.027	0
135446244	CHEMBL386515			C17H21FN4O3	CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F)N(C)C	IQEPRBDBRZZHBI-UHFFFAOYSA-N	No	1.4	348.16	0
135488881	06/01/5655			C6H5N3O	C1=CNC2=C1N=CNC2=O	UWMXUDUWVFWJPX-UHFFFAOYSA-N	No	-0.2	135.043	0
135435113	4(3H)-Pyrimidinone, 2-amino-5-chloro-6-(2-chlorophenyl)-			C10H7Cl2N3O	C1=CC=C(C(=C1)C2=C(C(=O)NC(=N2)N)Cl)Cl	OKUKENBPQIBTGY-UHFFFAOYSA-N	No	1.8	254.997	0
135432900	CHEMBL121432			C18H18N2O3	CC1=CC=CC(=C1)C2CC(=NN2C(=O)C)C3=C(C=C(C=C3)O)O	SHKXZHVNPHEEQH-UHFFFAOYSA-N	No	2.4	310.132	0
135483778	"2-[[3-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid; 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine"			C39H46N12O10	CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=CC(=C3)C(=O)NC(CCC(=O)O)C(=O)O	BCSXAEVCHHBEOC-UHFFFAOYSA-N	Yes	NA	842.346	0
135480645	AC1LADS2			C10H6BrCl2N3O	C1=C(C=C(C=C1Cl)Cl)C2=C(C(=O)NC(=N2)N)Br	HEMJWPBKELNDCK-UHFFFAOYSA-N	No	2.5	332.907	0
135430500	5'-Pyrrolidinylbenzoxazinorifamycin			C47H55N3O12	CC1C=CC=C(C(=O)NC2=C3C(=NC4=C(O3)C=C(C=C4)N5CCCC5)C6=C7C(=C(C(=O)C6=C2O)C)OC(C7=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	YNLZJPOUCFRHFP-HZJASDJESA-N	No	4.7	853.379	0
135435139	CHEMBL54921			C14H16BrN3O	CC(C)(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Br	WQDOUTHZJUJGLE-UHFFFAOYSA-N	No	2.9	321.048	0
135480664	AC1LADTQ			C8H6BrN3O2	C1=COC=C1C2=C(C(=O)NC(=N2)N)Br	GOCSAHUUONMTTD-UHFFFAOYSA-N	No	0.3	254.964	0
135480638	AC1LADRB			C11H10BrN3O2	COC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Br	QKSGRZHBGJWOBN-UHFFFAOYSA-N	No	1.2	294.996	0
135483824	Ciprofloxacin & Rifabutin & Clarithromycin			C101H149FN8O27	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	AXCATICJYREFOB-DGHSHHQVSA-N	Yes	NA	1926.055	0
135435151	AC1O41GU			C17H14BrN3O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)Br	FWFVHHRBQWALBG-UHFFFAOYSA-N	No	2.7	371.027	0
135483779	Pyrimethamine & Folinic acid (FA)			C32H36ClN11O7	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=CC(=C3)C(=O)NC(CCC(=O)O)C(=O)O	AVIBPVYWBYFFGZ-UHFFFAOYSA-N	Yes	NA	721.249	0
135489860	NSC685820			C16H19N5O3S	C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CC(CSCCO)O	ACCBGMZOEFJHJZ-UHFFFAOYSA-N	No	0.1	361.121	0
135435146	AC1O41GK			C10H8ClN3O2	C1=CC(=CC=C1C2=C(C(=O)NC(=N2)N)Cl)O	OZZXHUMXIQINFA-UHFFFAOYSA-N	No	0.8	237.031	0
135480671	AC1LADUB			C9H7IN4O	C1=CN=CC=C1C2=C(C(=O)NC(=N2)N)I	IVEIYGWMVMEYMU-UHFFFAOYSA-N	No	-0.1	313.966	0
135484485	2-Amino-9-((1'R,3'S,4'R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl)-1,9-dihydro-6H-purin-6-one			C11H15N5O3	C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N	ZEKJSNVOQKQOFO-QYNIQEEDSA-N	No	-1.2	265.117	0
135438052	5'-Diethylaminobenzoxazinorifamycin			C47H57N3O12	CCN(CC)C1=CC2=C(C=C1)N=C3C4=C5C6=C(C(=O)C4=C(C(=C3O2)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC(C5=O)(O6)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)C	SYYVNAOVJFXCQF-PBMISMQYSA-N	No	5	855.394	0
135480659	AC1LADTB			C14H10BrN3O	C1=CC=C2C(=C1)C=CC=C2C3=C(C(=O)NC(=N3)N)Br	HOUWQEYUQCSILM-UHFFFAOYSA-N	No	2.5	315.001	0
135435115	4(3H)-Pyrimidinone, 2-amino-6-(2-chlorophenyl)-5-iodo-			C10H7ClIN3O	C1=CC=C(C(=C1)C2=C(C(=O)NC(=N2)N)I)Cl	RKNOROIOWFUROE-UHFFFAOYSA-N	No	1.6	346.932	0
135483826	Rifabutin & Ethambutol & Clarithromycin			C94H155N7O26	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CCC(CO)NCCNC(CC)CO.CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	JWRHRDJDSBVUOJ-WXYOGQLMSA-N	Yes	NA	1799.106	0
135435165	AC1O41HM			C13H9ClN4O	C1=CC=C2C(=C1)C=CC(=N2)C3=C(C(=O)NC(=N3)N)Cl	BSZMIQSGOFLHKP-UHFFFAOYSA-N	No	1.5	272.046	0
135480666	AC1LADTW			C9H7BrN4O	C1=CC=NC(=C1)C2=C(C(=O)NC(=N2)N)Br	WCWMVUUWTZVWHC-UHFFFAOYSA-N	No	0.2	265.98	0
135480647	AC1LADS8			C10H6Cl3N3O	C1=CC(=C(C=C1C2=C(C(=O)NC(=N2)N)Cl)Cl)Cl	DUROGXBNYAPCKQ-UHFFFAOYSA-N	No	2.4	288.958	0
135483895	5'-Dimethylaminobenzoxazinorifamycin			C45H53N3O12	CC1C=CC=C(C(=O)NC2=C3C(=NC4=C(O3)C=C(C=C4)N(C)C)C5=C6C(=C(C(=O)C5=C2O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	JTEYGHSPYKOGKH-RSSAQDKHSA-N	No	4.2	827.363	0
135474575	KRM2312			C50H62N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)C(C)C)O3)C	NEIHGCPEGMNZEY-JZRFWNHHSA-N	No	2.8	926.431	0
135480652	AC1LADSN			C10H6F2IN3O	C1=CC(=C(C(=C1)F)F)C2=C(C(=O)NC(=N2)N)I	HSAXQTVYQDMELZ-UHFFFAOYSA-N	No	1.2	348.952	0
135435153	AC1O41GY			C10H6Br3N3O2	C1=C(C(=CC(=C1Br)O)Br)C2=C(C(=O)NC(=N2)N)Br	QXDRJFKJRUBESI-UHFFFAOYSA-N	No	2.3	438.799	0
135480640	AC1LADRH			C10H7ClFN3O	C1=CC(=CC=C1C2=C(C(=O)NC(=N2)N)Cl)F	FIVCOABAVBDTKY-UHFFFAOYSA-N	No	1.3	239.026	0
135483722	DAH & ddI			C14H20N6O7	C1CC(OC1CO)N2C=NC3=C2N=CNC3=O.C(C(C(=O)O)N)C(=O)NO	NJDMZIGDVIHHFA-ZFKVISQJSA-N	Yes	NA	384.139	0
135499562	KRM1648 & Ethambutol			C61H88N6O15	CCC(CO)NCCNC(CC)CO.CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)C	UXJZHDUVCFDFTC-AXBURREGSA-N	Yes	NA	1144.631	0
135483790	Ethambutol & Rifampin			C53H82N6O14	CCC(CO)NCCNC(CC)CO.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	YPWDDARLNYDOKS-ACYYSBSSSA-N	Yes	NA	1026.589	0
135416062	AC1MHX0S			C11H18N5O14P3	CC1(C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	XIWOELIBNPGBLO-GITKWUPZSA-N	No	-6.4	537.006	0
135485947	4-hydroxy-7-nitrobenzofurazan			C6H3N3O4	C1=C(C2=NON=C2C(=C1)O)[N+](=O)[O-]	KLNINKSJGOWWCU-UHFFFAOYSA-N	No	0.7	181.012	0
135408745	N-Nitroso-N-phenylhydroxylamine			C6H6N2O2	C1=CC=C(C=C1)[N+](=NO)[O-]	PTPLXVHPKMTVIW-UHFFFAOYSA-N	No	1.6	138.043	0
135474576	148236-01-5			C50H62N4O14	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CCOC)O3)C	OPYOJAJGZBZPEO-JKHNNBSWSA-N	No	1.8	942.426	0
135489859	NSC685816			C13H11N5O3	C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CC(=O)O	BCRLJJVCUZUELT-UHFFFAOYSA-N	No	0.5	285.086	0
135483795	Ciprofloxacin & Rifabutin			C63H80FN7O14	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	VZTOJSQBHYLIHN-OTGVDLQNSA-N	Yes	NA	1177.575	0
135435123	4(3H)-Pyrimidinone, 2-amino-5-chloro-6-(3-iodophenyl)-			C10H7ClIN3O	C1=CC(=CC(=C1)I)C2=C(C(=O)NC(=N2)N)Cl	WVTSLSSDVKJVTF-UHFFFAOYSA-N	No	1.8	346.932	0
135480630	AC1LADQN			C10H7Cl2N3O	C1=CC(=CC(=C1)Cl)C2=C(C(=O)NC(=N2)N)Cl	SHRZUNZYCBOEBR-UHFFFAOYSA-N	No	1.8	254.997	0
135475459	3'-Hydroxy-5'-(4-ethyl-1-piperazinyl)benzoxazinorifamycin			C49H60N4O13	CCN1CCN(CC1)C2=CC(=O)C3=NC4=C5C6=C(C(=C7C5=C(C(O7)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C4OC3=C2)C6=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O)C)O	RSGFXVPMCMCRDH-WVDMLYERSA-N	No	2.3	912.416	0
135435444	NSC685819			C14H13N5O	C=CCN1C=NC2=C1N=C(NC2=O)NC3=CC=CC=C3	XNNTZLFLHGTMNW-UHFFFAOYSA-N	No	1.6	267.112	0
135480623	AC1LADQ5			C10H7ClFN3O	C1=CC=C(C(=C1)C2=C(C(=O)NC(=N2)N)Cl)F	SYGWERHRFAGJCA-UHFFFAOYSA-N	No	1.3	239.026	0
135480654	AC1LADSW			C10H6F2IN3O	C1=CC(=C(C=C1F)C2=C(C(=O)NC(=N2)N)I)F	FYGKVNSZCPLFPT-UHFFFAOYSA-N	No	1.2	348.952	0
135401759	78195-30-9			C7H11N3O	CC1=C(N=C(NC1=O)NC)C	IFOLNWVBRSCJOJ-UHFFFAOYSA-N	No	-0.1	153.09	0
135435116	4(3H)-Pyrimidinone, 2-amino-5-chloro-6-(2-methylphenyl)-			C11H10ClN3O	CC1=CC=CC=C1C2=C(C(=O)NC(=N2)N)Cl	LPJCRROIFDJDJR-UHFFFAOYSA-N	No	1.5	235.051	0
135480673	AC1LADUH			C8H6BrN5O	C1=CN=C(C=N1)C2=C(C(=O)NC(=N2)N)Br	ZEXWUBATIQVDKK-UHFFFAOYSA-N	No	-0.9	266.976	0
135435130	AC1O41FO			C13H14ClN3O2	CCCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Cl	SUGLSVRAIXNUJC-UHFFFAOYSA-N	No	2	279.077	0
135480656	AC1LADT2			C10H6BrF2N3O	C1=C(C=C(C=C1F)F)C2=C(C(=O)NC(=N2)N)Br	DQUGTWPGVHWAGB-UHFFFAOYSA-N	No	1.4	300.966	0
135483825	Ciprofloxacin & Rifabutin & Ethambutol			C73H104FN9O16	CCC(CO)NCCNC(CC)CO.CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	ORHCWZRRKGZBJI-JMYACQEUSA-N	Yes	NA	1381.759	0
135408575	796-42-9			C17H13N3O2	C1=CC=C2C(=C1)C=CC(=C2C=NNC(=O)C3=CC=NC=C3)O	WQSHHAVECQJKLX-ODLFYWEKSA-N	No	2.7	291.101	0
135480649	AC1LADSE			C10H6Cl2IN3O	C1=CC(=C(C=C1C2=C(C(=O)NC(=N2)N)I)Cl)Cl	WHIPVDKQSLVZDI-UHFFFAOYSA-N	No	2.3	380.893	0
135449527	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-GHGVGPBWSA-N	No	4.9	822.405	0
135415617	CHEMBL157220			C13H8Cl3N5O	C1=CC(=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)C(=C(Cl)Cl)Cl	KBBVZLCYVDAZBG-UHFFFAOYSA-N	No	3.2	354.979	0
135408770	AMMELINE	C08733		C3H5N5O	C1(=NC(=NC(=O)N1)N)N	MASBWURJQFFLOO-UHFFFAOYSA-N	No	-1.8	127.049	0
135435159	AC1O41HA			C12H12IN3O3	COC1=CC=CC(=C1OC)C2=C(C(=O)NC(=N2)N)I	SORACHJBGRKANP-UHFFFAOYSA-N	No	0.9	372.992	0
135483801	Clarithromycin & Ethambutol & Rifampin			C91H151N7O27	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CCC(CO)NCCNC(CC)CO.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	QLUAPXJKMFKBPM-LWCVZJBPSA-N	Yes	NA	1774.066	0
135483782	Clarithromycin & Rifabutin			C84H131N5O24	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	JINJONOJNZPCBL-DHEURSFCSA-N	Yes	NA	1593.918	0
135415615	CHEMBL152838			C12H8F3N5O2	C1=CC(=CC(=C1)OC(F)(F)F)NC2=NC3=C(C(=O)N2)NC=N3	WZTKEJACURKJOE-UHFFFAOYSA-N	No	2.1	311.063	0
135435156	AC1O41H4			C12H12IN3O3	COC1=CC(=CC(=C1)C2=C(C(=O)NC(=N2)N)I)OC	OYIUBHYMNCFGDS-UHFFFAOYSA-N	No	0.9	372.992	0
135483899	Rifampin & Pyrazinamide			C48H63N7O13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.C1=CN=C(C=N1)C(=O)N	USKZYQNTYUYOOL-PPJQWWMSSA-N	Yes	NA	945.448	0
135453773	3'-Hydroxy-5'-(4-butyl-1-piperazinyl)benzoxazinorifamycin			C51H64N4O13	CCCCN1CCN(CC1)C2=CC(=O)C3=NC4=C5C6=C(C(=C7C5=C(C(O7)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC(=C4OC3=C2)C6=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O)C)O	OIRJNOOSSPGBCT-ZPMVDLLNSA-N	No	3.2	940.447	0
135412587	3'-Hydroxy-5'-(isobutylmethylamino)benzoxazinorifamycin			C48H59N3O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N(C)CC(C)C)O3)C	FPKPVEPXWIHEMB-MBEPQWMASA-N	No	3.5	885.405	0
135480653	AC1LADSQ			C10H6ClF2N3O	C1=CC(=C(C=C1F)C2=C(C(=O)NC(=N2)N)Cl)F	HVIXDFUQESRAQJ-UHFFFAOYSA-N	No	1.4	257.017	0
135483823	Rifabutin & Amikacin			C68H105N9O24	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C.C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	DKIWFISAYUPEAC-JKBQWEJBSA-N	Yes	NA	1431.727	0
135435152	AC1O41GW			C17H14IN3O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)I	DXJHBDJPYNEMSI-UHFFFAOYSA-N	No	2.5	419.013	0
135483780	Trimetrexate & Sulfamethoxazole & Folinic acid (FA)			C49H57N15O13S	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC.C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=CC(=C3)C(=O)NC(CCC(=O)O)C(=O)O	DPDAAUZZTFXHDW-UHFFFAOYSA-N	Yes	NA	1095.398	0
135435163	AC1O41HI			C10H5BrF3N3O	C1=CC(=C(C(=C1F)C2=C(C(=O)NC(=N2)N)Br)F)F	KETIMBWDOKAMDI-UHFFFAOYSA-N	No	1.5	318.957	0
135483770	Capostatin			C50H88N28O15	CC1C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)NC(C(=O)NCC(C(=O)N1)N)C2CCNC(=N2)N)CNC(=O)CC(CCCN)N.C1CNC(=NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CNC(=O)CC(CCCN)N)CO)N)N	VCOPTHOUUNAYKQ-WBTCAYNUSA-N	Yes	NA	1320.698	0
135435149	AC1O41GQ			C11H10IN3O2	COC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)I	VGKGYLPLENSLQH-UHFFFAOYSA-N	No	1	342.982	0
135483827	Ciprofloxacin & Rifabutin & Ethambutol & Clarithromycin			C111H173FN10O29	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O.CCC(CO)NCCNC(CC)CO.CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O	FHOZEELRSQRFPG-OIZUKXFNSA-N	Yes	NA	2130.239	0
135415619	n2-phenyldeoxyguanosine			C16H17N5O4	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)NC4=CC=CC=C4)CO)O	WGYVNLWYYLACQQ-QJPTWQEYSA-N	No	1	343.128	0
135435136	CHEMBL51807			C11H10BrN3O	CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Br	SPAYAPKIOIPZPC-UHFFFAOYSA-N	No	1.6	279.001	0
135435129	AC1O41FM			C12H12IN3O2	CCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)I	JDPGYTWVLPGNFE-UHFFFAOYSA-N	No	1.3	356.997	0
135480660	AC1LADTE			C14H10IN3O	C1=CC=C2C(=C1)C=CC=C2C3=C(C(=O)NC(=N3)N)I	QONBWJLJKULOTO-UHFFFAOYSA-N	No	2.2	362.987	0
135480667	AC1LADTZ			C9H7IN4O	C1=CC=NC(=C1)C2=C(C(=O)NC(=N2)N)I	ZLDUWPUTRZNMCJ-UHFFFAOYSA-N	No	0	313.966	0
135415642	Amikacin & Ethambutol & Rifampin			C75H125N11O27	CCC(CO)NCCNC(CC)CO.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	NHOZEQBSCFJSOQ-DSZVNPRXSA-N	Yes	NA	1611.875	0
135483781	AC1L9UR6			C42H47ClN14O10S	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl.CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	RAHAMYUWPQVOHK-RIWFDJIXSA-N	Yes	NA	974.301	0
135435135	AC1O41FY			C14H16IN3O3	CCOCCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)I	OWHURCNWRZAILY-UHFFFAOYSA-N	No	1.2	401.024	0
135480661	AC1LADTH			C14H10BrN3O	C1=CC=C2C=C(C=CC2=C1)C3=C(C(=O)NC(=N3)N)Br	HBQKVOQPRULFIA-UHFFFAOYSA-N	No	2.5	315.001	0
135435142	AC1O41GC			C16H12IN3O	C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)I	PJLFPHVHIYHMOS-UHFFFAOYSA-N	No	2.6	389.003	0
135435144	AC1O41GG			C11H8IN3O3	C1=CC(=CC=C1C2=C(C(=O)NC(=N2)N)I)C(=O)O	CFUXWDHAJRBQQP-UHFFFAOYSA-N	No	0.5	356.961	0
135480669	AC1LADU5			C9H7IN4O	C1=CC(=CN=C1)C2=C(C(=O)NC(=N2)N)I	GHCGQOADHIHHNK-UHFFFAOYSA-N	No	-0.1	313.966	0
135435137	4(3H)-Pyrimidinone, 2-amino-5-iodo-6-(4-methylphenyl)-			C11H10IN3O	CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)I	VFAUEASWKXIZMK-UHFFFAOYSA-N	No	1.4	326.987	0
135480662	AC1LADTK			C8H6BrN3O2	C1=COC(=C1)C2=C(C(=O)NC(=N2)N)Br	HCBYNSUXKHUWDG-UHFFFAOYSA-N	No	0.3	254.964	0
135435150	AC1O41GS			C17H14ClN3O2	C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)Cl	XDPVZIMIZXBCET-UHFFFAOYSA-N	No	2.6	327.077	0
135415621	CHEMBL347128			C13H13N5O2	C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CCO	STQPWMSEOLADHB-UHFFFAOYSA-N	No	0.1	271.107	0
135435143	AC1O41GE			C11H7IN4O	C1=CC(=CC=C1C#N)C2=C(C(=O)NC(=N2)N)I	STPDVZVNQUGUEP-UHFFFAOYSA-N	No	0.7	337.966	0
135480668	AC1LADU2			C9H7BrN4O	C1=CC(=CN=C1)C2=C(C(=O)NC(=N2)N)Br	YFAJEDUJHARPSF-UHFFFAOYSA-N	No	0.2	265.98	0
135483918	Rifabutin & Azithromycin			C84H134N6O23	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZIIABVSOEWIPRO-HCDZDFILSA-N	Yes	NA	1594.95	0
135466949	5'-(3-Methylpiperidinyl)benzoxazinorifamycin			C49H59N3O12	CC1CCCN(C1)C2=CC3=C(C=C2)N=C4C5=C6C7=C(C(=O)C5=C(C(=C4O3)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC(C6=O)(O7)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)C	OEIOYXWIVXVFAV-VCLHBPEZSA-N	No	6.1	881.41	0
135488176	3'-Hydroxy-5'-morpholinbenzoxazinorifamycin			C47H55N3O14	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCOCC7)O3)C	HGPUDGMQEHBGPP-QADCFXEKSA-N	No	1.8	885.368	0
135415620	CHEMBL262742			C14H15N5O3	C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CC(CO)O	XOLURXZZWXSYJS-UHFFFAOYSA-N	No	-0.5	301.117	0
135415564	CHEMBL444633			C46H62N4O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)C	AZFBLLCNOQPJGJ-VXTBVIBXSA-N	No	5.6	846.442	0
135435120	4(3H)-Pyrimidinone, 2-amino-5-bromo-6-(2-hydroxyphenyl)-			C10H8BrN3O2	C1=CC=C(C(=C1)C2=C(C(=O)NC(=N2)N)Br)O	AOBKNRJWRISKOO-UHFFFAOYSA-N	No	0.9	280.98	0
135483900	Rifampin & Pyrazinamide & Isoniazid & Sparfloxacin			C73H92F2N14O17	CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.C1=CN=CC=C1C(=O)NN.C1=CN=C(C=N1)C(=O)N	JCMFAGJTLQBARF-SJTSOABSSA-N	Yes	NA	1474.673	0
135455451	NSC604983			C10H7BrClN3O	C1=CC(=CC=C1C2=C(C(=O)NC(=N2)N)Br)Cl	ZQDLVXYAOVWKKY-UHFFFAOYSA-N	No	1.9	298.946	0
135475449	3'-Hydroxy-5'-azetidinbenzoxazinorifamycin			C46H53N3O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCC7)O3)C	ZWZFTCVUMZNRLA-APVFNDAUSA-N	No	2.3	855.358	0
135499652	Levofloxacin & Rifampin			C61H78FN7O16	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	KANHZRIELMUPRG-SRAMEDRVSA-N	Yes	NA	1183.549	0
135480626	AC1LADQB			C11H10ClN3O2	COC1=CC=CC=C1C2=C(C(=O)NC(=N2)N)Cl	SDNLXFAKPKNJRE-UHFFFAOYSA-N	No	1.1	251.046	0
135480604	AC1LADGP			C15H25N5O4	CC(C)OCC(COC(C)C)OCN1C=NC2=C1N=C(NC2=O)N	SDJXMILUQKFPLV-UHFFFAOYSA-N	No	0.1	339.191	0
135435127	4(3H)-Pyrimidinone, 2-amino-5-bromo-6-(3-hydroxyphenyl)-			C10H8BrN3O2	C1=CC(=CC(=C1)O)C2=C(C(=O)NC(=N2)N)Br	CUDNQOMFBZIEEA-UHFFFAOYSA-N	No	0.9	280.98	0
135435134	AC1O41FW			C14H16BrN3O3	CCOCCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Br	RUGYFOOEFABCJN-UHFFFAOYSA-N	No	1.4	353.038	0
135430507	3'-Hydroxy-5'-(piperazin-4-carbaldehyde)benzoxazinorifamycin			C48H56N4O14	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)C=O)O3)C	XQGYBUDIQJUGIT-DJYWDFGGSA-N	No	1.4	912.379	0
135480628	AC1LADQH			C11H10IN3O2	COC1=CC=CC=C1C2=C(C(=O)NC(=N2)N)I	OTYQGLBBGSZIKY-UHFFFAOYSA-N	No	1	342.982	0
135480633	AC1LADQW			C10H7ClN4O3	C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=O)NC(=N2)N)Cl	JDGIGSRWNIWEDC-UHFFFAOYSA-N	No	1	266.021	0
135484078	158876-66-5			C24H20FN5O6S	C1CN(NC2=C(C(=NN21)C3=CC=C(C=C3)F)C4=CC=NC=C4)C(=O)C(=O)C5=CC=CC=C5.OS(=O)(=O)O	KCPHXRBKBLJJJJ-UHFFFAOYSA-N	Yes	NA	525.112	0
135483897	[trihydroxy-methoxy-heptamethyl-trioxo-(1-piperidyl)[?]yl] acetate			C48H57N3O12	CC1C=CC=C(C(=O)NC2=C3C(=NC4=C(O3)C=C(C=C4)N5CCCCC5)C6=C7C(=C(C(=O)C6=C2O)C)OC(C7=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	CFWHVDNQETXOCM-DZPWUZGASA-N	No	5.1	867.394	0
135480642	AC1LADRT			C10H6Cl3N3O	C1=CC(=C(C=C1Cl)C2=C(C(=O)NC(=N2)N)Cl)Cl	UNRBSAZKTYZIIK-UHFFFAOYSA-N	No	2.4	288.958	0
135435057	TMPG			C12H8F3N5O	C1=CC(=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)C(F)(F)F	IOWPKEYIXBBDOQ-UHFFFAOYSA-N	No	1.8	295.068	0
135480635	AC1LADR2			C11H7BrF3N3O	C1=CC(=CC(=C1)C(F)(F)F)C2=C(C(=O)NC(=N2)N)Br	DHFIDQYILHTODZ-UHFFFAOYSA-N	No	2.1	332.972	0
135435154	CHEMBL51956			C12H12ClN3O3	COC1=CC(=CC(=C1)C2=C(C(=O)NC(=N2)N)Cl)OC	ALDATNRYLNEGFP-UHFFFAOYSA-N	No	1.1	281.057	0
135435161	AC1O41HE			C10H5BrF3N3O	C1=C(C=C(C(=C1F)C2=C(C(=O)NC(=N2)N)Br)F)F	GOHRPAGBNNVHRD-UHFFFAOYSA-N	No	1.5	318.957	0
135435118	4(3H)-Pyrimidinone, 2-amino-5-iodo-6-(2-methylphenyl)-			C11H10IN3O	CC1=CC=CC=C1C2=C(C(=O)NC(=N2)N)I	UXQJCWPMVLRDAB-UHFFFAOYSA-N	No	1.4	326.987	0
135398667	Didp	C01344	HMDB0003536	C10H14N4O10P2	C1C(C(OC1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)O)O	BKUSIKGSPSFQAC-RRKCRQDMSA-N	No	-3.9	412.019	0
135480637	AC1LADR8			C11H10ClN3O2	COC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)Cl	RFNDUVABMSOPRX-UHFFFAOYSA-N	No	1.1	251.046	0
135435125	AC1O41FE			C10H7I2N3O	C1=CC(=CC(=C1)I)C2=C(C(=O)NC(=N2)N)I	VUPUOZQDFCHWCM-UHFFFAOYSA-N	No	1.6	438.868	0
135445730	Monosodium-GMP			C10H11N5NaO7P	C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)[O-].[Na+]	KMPIYXNEROUNOG-GWTDSMLYSA-M	Yes	NA	367.029	0
135412163	Ftivazide			C14H13N3O3	COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)O	PSWOBQSIXLVPDV-CXUHLZMHSA-N	No	1.6	271.096	0
135391179	vitamin B12			C63H88CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	FDJOLVPMNUYSCM-SBGISONWSA-L	Yes	NA	1354.567	0
135449517	biopterin			C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O	LHQIJBMDNUYRAM-AWFVSMACSA-N	No	-2.4	237.086	0
135430812	Folinic acid calcium salt			C20H21CaN7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]	KVUAALJSMIVURS-UHFFFAOYSA-L	Yes	NA	511.113	0
135441414	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-DUAWBEPNSA-N	No	4.9	822.405	0
135393449	NA			C12H35Na3O26Sb2	C(C(C1C(C(O[Sb](=O)(O1)O[Sb]2(=O)OC(C(C(O2)C(=O)[O-])[O-])C(CO)O)C(=O)[O-])O)O)O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+]	JZXPJUNXXPPHFE-KVGSFEGASA-L	Yes	NA	907.919	0
135421783	Diamineblue			C34H28N6NaO14S4+	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O.[Na+]	YNEQSKYLHXEFTL-UHFFFAOYSA-N	Yes	NA	895.044	1
135391164	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-ZNGMIQFOSA-N	No	6.2	400.334	0
135442966	TRYPAN BLUE			C34H28N6Na4O14S4	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O.[Na].[Na].[Na].[Na]	UBHCTCVOHFAILV-UHFFFAOYSA-N	Yes	NA	964.014	0
135391144	IVERMECTIN			C48H74O14	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	AZSNMRSAGSSBNP-XTMCYPOKSA-N	No	4.1	874.508	0
135391140	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-HZJABQFESA-N	No	0	923.488	0
135484084	sildenafil nitrate			C22H31N7O7S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C.[N+](=O)(O)[O-]	RBQNFEVGNSBKSU-UHFFFAOYSA-N	Yes	NA	537.201	0
135476790	rifampin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-OUBGVEFFSA-N	No	4.9	822.405	0
135436482	Calcium leucovorin			C20H23CaN7O7+2	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.[Ca+2]	KVUAALJSMIVURS-ZEDZUCNESA-N	Yes	NA	513.128	2
135391165	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-QTKFNTAMSA-N	No	2.1	842.514	0
135422442	Inosine,2',3'-dideoxy-			C10H12N4O3	C1CC(OC1CO)N2C=NC3=C2N=CNC3=O	BXZVVICBKDXVGW-UHFFFAOYSA-N	No	-1.2	236.091	0
135488934	NSC139490			C21H27N7O6	CN1C(CNC2=C1C(=O)NC(=N2)N)CCNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	KCPBTDJBDDCNQE-UHFFFAOYSA-N	No	-0.1	473.202	0
135469568	[3H]pemetrexed			C20H21N5O6	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O	WBXPDJSOTKVWSJ-UHFFFAOYSA-N	No	0.2	427.149	0
135398689	UNII-X9TLY4580Z	C03032		C20H20N2O3	CC(=C1C(=O)C2C3C(CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O	CNZIQHGDUXRUJS-CIGIFLASSA-N	No	2.9	336.147	0
135391142	Caspofungin acetate			C56H96N10O19	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O	OGUJBRYAAJYXQP-CDIPNKCSSA-N	Yes	NA	1212.685	0
135391158	Amoxicillin sodium			C16H18N3NaO5S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)[O-])C.[Na+]	BYHDFCISJXIVBV-UGBOSKCISA-M	Yes	NA	387.086	0
135391135	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-BLLHMRGJSA-N	No	6.8	400.334	0
135484651	6R-Leucovorin			C20H23N7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	VVIAGPKUTFNRDU-OLZOCXBDSA-N	No	-1.2	473.166	0
135436533	Acid orange ii			C16H12N2NaO4S+	C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)S(=O)(=O)O)O.[Na+]	CQPFMGBJSMSXLP-UHFFFAOYSA-N	Yes	NA	351.042	1
135421836	Acridine orange			C17H19Cl3N3Zn-	CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C.[Cl-].[Cl-].[Cl-].[Zn+2]	VADJQOXWNSPOQA-UHFFFAOYSA-K	Yes	NA	433.994	-1
135413495	Nosantine racemate			C14H22N4O2	CCCCCCC(C(C)O)N1C=NC2=C1N=CNC2=O	RSMDQPNZAPMDJC-UHFFFAOYSA-N	No	2.1	278.174	0
135433600	tetrahydrodictyopterin			C9H15N5O3	CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O	FNKQXYHWGSIFBK-UNEIAVTISA-N	No	-1.9	241.117	0
135412778	UNII-256K9PTI7D			C14H16N4O3+2	C1=CC=[N+](C(=C1)C=NO)COC[N+]2=CC=C(C=C2)C(=O)N	FJZDLOMCEPUCII-UHFFFAOYSA-P	No	0.6	288.122	2
135459833	UNII-8S9ACT5D06			C13H20N6O4	CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N	HDOVUKNUBWVHOX-MRVPVSSYSA-N	No	-0.9	324.155	0
135391180	tylosin tartrate			C50H83NO23	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.C(C(C(=O)O)O)(C(=O)O)O	ICVKYYINQHWDLM-NABCQFLESA-N	Yes	NA	1065.536	0
135413545	Vardenafil hydrochloride trihydrate	D03260		C23H39ClN6O7S	CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C.O.O.O.Cl	FBCDRHDULQYRTB-UHFFFAOYSA-N	Yes	NA	578.229	0
135459775	LM 565			C44H60N4O10	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)O)C)OC)C)O)C	RZEXSKXQNAZHMZ-GXZIAACASA-N	No	4.1	804.431	0
135416855	UNII-07O6708M02			C11H13ClN4O3	CN1CC(=O)NC1=NC(=O)NC2=CC(=CC=C2)Cl.O	UNFQKKSADLVQJE-UHFFFAOYSA-N	Yes	NA	284.068	0
135426867	N2-Methylguanine		HMDB0006040	C6H7N5O	CNC1=NC2=C(C(=O)N1)NC=N2	SGSSKEDGVONRGC-UHFFFAOYSA-N	No	-0.7	165.065	0
135391136	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-JBFMPNIQSA-N	No	3.1	836.525	0
135456189	Eplivanserin fumarate			C42H46F2N4O8	CN(C)CCON=C(C=CC1=CC=C(C=C1)O)C2=CC=CC=C2F.CN(C)CCON=C(C=CC1=CC=C(C=C1)O)C2=CC=CC=C2F.C(=CC(=O)O)C(=O)O	RNLKLYQQDLHHBH-ABDBJYMXSA-N	Yes	NA	772.328	0
135402036	Poly(5'-Inosinic acid)			C10H13N4O8P	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	GRSZFWQUAKGDAV-UHFFFAOYSA-N	No	-3	348.047	0
135440466	BMS-536924			C25H26ClN5O3	CC1=CC(=CC2=C1N=C(N2)C3=C(C=CNC3=O)NCC(C4=CC(=CC=C4)Cl)O)N5CCOCC5	ZWVZORIKUNOTCS-OAQYLSRUSA-N	No	2.7	479.172	0
135408511	Prodigiosine	C21565		C20H25N3O	CCCCCC1=C(NC(=C1)C=C2C(=CC(=N2)C3=CC=CN3)OC)C	SHUNBVWMKSXXOM-XDHOZWIPSA-N	No	4.5	323.2	0
135391139	Rifaximin			C43H51N3O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C	NZCRJKRKKOLAOJ-WSTNJLQSSA-N	No	6.9	785.352	0
135413520	Pemetrexed disodium	D03828		C20H19N5Na2O6	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]	NYDXNILOWQXUOF-GXKRWWSZSA-L	Yes	NA	471.113	0
135391171	MEZLOCILLIN SODIUM			C21H24N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]	GTGQRSIMEUWHPA-PGKYVIAHSA-M	Yes	NA	561.096	0
135391153	Vinorelbine tartrate			C53H66N4O20	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O	CILBMBUYJCWATM-JNCFQAGUSA-N	Yes	NA	1078.427	0
135432358	Allopurinol riboside			C10H12N4O5	C1=NN(C2=C1C(=O)NC=N2)C3C(C(C(O3)CO)O)O	KFQUAMTWOJHPEJ-UHFFFAOYSA-N	No	-2.3	268.081	0
135476746	NSC322921			C25H24ClN6O-	CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O.[Cl-]	UDJDXLXTHZQAAC-UHFFFAOYSA-M	Yes	NA	459.17	-1
135448133	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-UHFFFAOYSA-N	No	6.7	876.452	0
135465079	POBN			C10H14N2O2	CC(C)(C)[N+](=CC1=CC=[N+](C=C1)[O-])[O-]	RNRMWTCECDHNQU-XYOKQWHBSA-N	No	-0.2	194.106	0
135402011	dihydrobiopterin		HMDB0000038	C9H13N5O3	CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O	FEMXZDUTFRTWPE-UHFFFAOYSA-N	No	-2.2	239.102	0
135436510	Amido black			C22H16N6NaO9S2+	C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O.[Na+]	ZHCUAFHZHYUGTO-UHFFFAOYSA-N	Yes	NA	595.032	1
135418419	UNII-B226D839HZ			C15H20Cl2N4O	C1CCN(CC1)C2=CC3=C(C=C2)N=C4NC(=O)CN4C3.Cl.Cl	CRIIVEDXIRIPQT-UHFFFAOYSA-N	Yes	NA	342.101	0
135484750	CHLOROPHYLL B			C55H70MgN4O6	CCC1=C2C=C3C(=C4C(=O)C(C(=C4[N-]3)C5=NC(=CC6=NC(=CC(=N2)C1=C[O-])C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)C.[Mg+2]	MSLKMRUEVOYOOZ-ZQZGTYILSA-L	Yes	NA	906.515	0
135447984	Pyrozofurin			C9H13N3O6	C(C1C(C(C(O1)C2=NNC(=C2O)C(=O)N)O)O)O	XESARGFCSKSFID-UHFFFAOYSA-N	No	-2.2	259.08	0
135449327	Forodesine (hydrochloride)	D04245		C11H15ClN4O4	C1=C(C2=C(N1)C(=O)NC=N2)C3C(C(C(N3)CO)O)O.Cl	WEIAMZKHBCLFOG-QPAIBFMUSA-N	Yes	NA	302.078	0
135468226	54524-71-9			C10H12N4O4S	C1=NN(C2=C1C(=S)N=CN2)C3C(C(C(O3)CO)O)O	ZQNNJRBAYGYPHC-UHFFFAOYSA-N	No	-1.7	284.058	0
135414253	Vardenafil dihydrochloride	D02731		C23H34Cl2N6O4S	CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C.Cl.Cl	NOIHTGOGFDFCBN-UHFFFAOYSA-N	Yes	NA	560.174	0
135431668	692737-80-7			C24H27FN6O4	CC(C(=O)O)O.CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C(C5=C(C=CC=C5F)NC4=O)N	ZRHDKBOBHHFLBW-UHFFFAOYSA-N	Yes	NA	482.208	0
135442972	TMPYP			C72H66N8O12S4	CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3	AKZFRMNXBLFDNN-UHFFFAOYSA-K	Yes	NA	1362.368	0
135413498	BW 540C			C11H12F3N3	CN=C1CCN(N1)C2=CC=CC(=C2)C(F)(F)F	MWRJSSGQTGTSKH-UHFFFAOYSA-N	No	2.3	243.098	0
135398003	Prajmaline			C23H33N2O2+	CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O	UAUHEPXILIZYCU-MIWLUFHASA-N	No	2.7	369.254	1
135436515	Sachsischblau			C16H10N2NaO8S2+	C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O.[Na+]	GSFNWGKBQZDYCL-UHFFFAOYSA-N	Yes	NA	444.978	1
135476776	7,8-Dihydro-biopterin			C9H13N5O3	CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O	FEMXZDUTFRTWPE-AWFVSMACSA-N	No	-2.2	239.102	0
135438671	Theaflavin			C29H24O12	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O	IPMYMEWFZKHGAX-UHFFFAOYSA-N	No	2.4	564.127	0
135480691	Formycins			C20H25N9O9	C1=NC2=C(NN=C2C(=O)N1)C3C(C(C(O3)CO)O)O.C1=NC2=C(NN=C2C(=N1)N)C3C(C(C(O3)CO)O)O	RMFRLYADNIIOGH-SLXRGLBDSA-N	Yes	NA	535.178	0
135483784	Fce 22807			C44H56N4O12	CC1C=CC=C(C(=O)NC2=C(C(=O)C3=C4C(=C(C(=C3C2=O)O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C=NN=CN5CCCCC5)C	RYJAEZQKMOPBHP-YNTMCLQCSA-N	No	4.9	832.389	0
135439051	Spermine NONOate			C10H26N6O2	C(CCN(CCCN)[N+](=NO)[O-])CNCCCN	STVYBUMQUAJDER-UHFFFAOYSA-N	No	-0.4	262.212	0
135448195	UNII-G977X9RTC5			C14H14N4O3	CC1=NC=C(C(=C1O)C=NNC(=O)C2=CC=NC=C2)CO	BQYIXOPJPLGCRZ-IDUWFGFVSA-N	No	-0.1	286.107	0
135398652	5,10-methylene-THF	C00143	HMDB0001533	C20H23N7O6	C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O	QYNUQALWYRSVHF-PZORYLMUSA-N	No	-0.5	457.171	0
135409012	noc-18			C4H13N5O2	C(CN(CCN)[N+](=NO)[O-])N	YNRCBOXEDICOIX-UHFFFAOYSA-N	No	-1.4	163.107	0
135476717	Nintedanib esylate			C33H39N5O7S	CCS(=O)(=O)O.CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O	ZNMRDZZRAFJOKY-UHFFFAOYSA-N	Yes	NA	649.257	0
135472946	Zincon			C20H16N4O6S	C1=CC=C(C=C1)C(=NNC2=C(C=CC(=C2)S(=O)(=O)O)O)N=NC3=CC=CC=C3C(=O)O	OWQUYBAASOSGNO-NKFFIXGESA-N	No	3.7	440.079	0
135449286	CHEMBL52330			C22H20F6N4O3	C1COC(C(N1CC2=NNC(=O)N2)C3=CC=CC=C3)OCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F	OYKIXMQKLMUJEK-RBUKOAKNSA-N	No	3.7	502.144	0
135436537	Orange G			C16H12N2NaO7S2+	C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O.[Na+]	CIGSMIXKOZNUKZ-UHFFFAOYSA-N	Yes	NA	430.998	1
135450593	Inosine pyrophosphate		HMDB0003335	C10H14N4O11P2	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O	JPXZQMKKFWMMGK-VTHZCTBJSA-N	No	-4	428.013	0
135405047	anhydroleucovorin			C20H22N7O6+	C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O	MEANFMOQMXYMCT-OLZOCXBDSA-O	No	-1.7	456.163	1
135440067	queuine			C12H16N5O3+	C1=CC(C(C1[NH2+]CC2=CNC3=C2C(=O)NC(=N3)N)O)O	WYROLENTHWJFLR-ACLDMZEESA-O	No	-2.4	278.125	1
135485456	NSC-614846			C11H13N5O2	C1C(C=CC1N2C=NC3=C2N=C(NC3=O)N)CO	XSSYCIGJYCVRRK-RNFRBKRXSA-N	No	-0.6	247.107	0
135456161	Ceftobiprole medocaril			C26H26N8O11S2	CC1=C(OC(=O)O1)COC(=O)N2CCC(C2)N3CCC(=CC4=C(N5C(C(C5=O)NC(=O)C(=NO)C6=NSC(=N6)N)SC4)C(=O)O)C3=O	HFTSMHTWUFCYMJ-FDNJTQOMSA-N	No	0.4	690.116	0
135409279	477726-77-5			C14H12N6O	C1=CC(=C(C=C1C2=NC(=NC=C2)N)C3=NC(=NC=C3)N)O	WVOLVWGMFQNPHB-UHFFFAOYSA-N	No	0.8	280.107	0
135407445	CHLOROPHYLL B			C55H70MgN4O6	CCC1=C2C=C3C(=C4C(=O)C(C(=C4[N-]3)C5=NC(=CC6=NC(=CC(=N2)C1=C[O-])C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)C.[Mg+2]	MSLKMRUEVOYOOZ-VBYMZDBQSA-L	Yes	NA	906.515	0
135392080	Potassium diazoacetate			C2HKN2O2	C(=[N+]=[N-])C(=O)[O-].[K+]	AFCDWXRWJLKTOV-UHFFFAOYSA-M	Yes	NA	123.968	0
135422104	Direct Blue FFN			C34H28N6NaO16S4+	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O.[Na+]	ORFSSYGWXNGVFB-UHFFFAOYSA-N	Yes	NA	927.034	1
135445693	Cresyl violet acetate			C18H15N3O3	CC(=O)O.C1=CC=C2C(=C1)C(=CC3=C2N=C4C=CC(=N)C=C4O3)N	ORIKHDNZZCTIAD-UHFFFAOYSA-N	Yes	NA	321.111	0
135413510	UNII-QY140N9HCI			C15H22Cl2N4O2	C1CCN(CC1)C2=CC3=C(C=C2)N=C4NC(=O)CN4C3.O.Cl.Cl	UMTFFEVYCNPRJB-UHFFFAOYSA-N	Yes	NA	360.112	0
135484549	Isatoribine hydrate	D04619		C10H14N4O7S	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)SC2=O)O)O)O.O	BZWQQOVSUSJJJO-QAGDRQIHSA-N	Yes	NA	334.058	0
135445676	noc-18			C4H13N5O2	C(CN(CCN)[N+](=NO)[O-])N	YNRCBOXEDICOIX-VQHVLOKHSA-N	No	-1.4	163.107	0
135393450	NA			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-RFJJWGIXSA-N	No	1.8	322.168	0
135497698	Fenobam			C11H11ClN4O2	CN1CC(=O)NC1=NC(=O)NC2=CC(=CC=C2)Cl	DWPQODZAOSWNHB-UHFFFAOYSA-N	No	1.2	266.057	0
135408752	Zincon			C20H16N4O6S	C1=CC=C(C=C1)C(=NNC2=C(C=CC(=C2)S(=O)(=O)O)O)N=NC3=CC=CC=C3C(=O)O	OWQUYBAASOSGNO-CDNKMLFNSA-N	No	3.7	440.079	0
135410916	progabide acid			C17H14ClFNNaO3	C1=CC(=CC=C1C(=NCCCC(=O)[O-])C2=C(C=CC(=C2)F)O)Cl.[Na+]	IIZZSPOBOIMENB-UHFFFAOYSA-M	Yes	NA	357.054	0
135398596	dGMP			C10H12N5O7P-2	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])[O-])O	LTFMZDNNPPEQNG-KVQBGUIXSA-L	No	-3.1	345.047	-2
135413552	Etifoxine hydrochloride	D07930		C17H18Cl2N2O	CCN=C1NC2=C(C=C(C=C2)Cl)C(O1)(C)C3=CC=CC=C3.Cl	SCBJXEBIMVRTJE-UHFFFAOYSA-N	Yes	NA	336.08	0
135404412	22112-78-3			C48H38N4O4	COC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)C=C4)C9=CC=C(C=C9)OC)N3	PJOJZHHAECOAFH-UHFFFAOYSA-N	No	10.3	734.289	0
135413539	Tegaserod maleate	D02730		C20H27N5O5	CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC.C(=CC(=O)O)C(=O)O	CPDDZSSEAVLMRY-FEQFWAPWSA-N	Yes	NA	417.201	0
135435067	3-Ethyladenine			C7H9N5	CCN1C=NC(=N)C2=C1N=CN2	XAZTXNQITCBSCJ-UHFFFAOYSA-N	No	0.2	163.086	0
135465815	Trimidox			C7H8N2O4	C1=C(C=C(C(=C1O)O)O)C(=NO)N	MSLJYSGFUMYUDX-UHFFFAOYSA-N	No	0.3	184.048	0
135121972	radicicol			C18H17ClO6	CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	WYZWZEOGROVVHK-FWXDBXGDSA-N	No	3.4	364.071	0
135474265	Nosantine			C14H22N4O2	CCCCCCC(C(C)O)N1C=NC2=C1N=CNC2=O	RSMDQPNZAPMDJC-MNOVXSKESA-N	No	2.1	278.174	0
135454023	3868-32-4			C10H14N6O5	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2N)O)O)O	FNXPTCITVCRFRK-UHFFFAOYSA-N	No	-2.2	298.103	0
135392110	Macranthoidin A			C59H96O27	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O	VUEGHZSQVJADCO-BWWGMJTESA-N	No	-1.9	1236.614	0
135458654	HNASH			C18H14N2O3	C1=CC=C2C(=C1)C=CC(=C2C=NNC(=O)C3=CC=CC=C3O)O	ZZSJOLDICPVVAV-YBFXNURJSA-N	No	3.9	306.1	0
135438095	noc-5			C6H16N4O2	CC(C)N(CCCN)[N+](=NO)[O-]	MTIRIKBRVALRPJ-CSKARUKUSA-N	No	0.7	176.127	0
135409548	Leteprinim			C15H13N5O4	C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2N=CNC3=O	JMPOIZCOJJMTHI-UHFFFAOYSA-N	No	-0.3	327.097	0
135418361	UNII-M6NDM5VBB0			C11H11N5OS	C1=CSC=C1CC2=C(NC3=C2N=C(NC3=O)N)N	QQMYLWYFXGDKRG-UHFFFAOYSA-N	No	0.5	261.068	0
135436497	Amaranthe			C20H14N2NaO10S3+	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O.[Na+]	GYQUGTPIDGWSFX-UHFFFAOYSA-N	Yes	NA	560.971	1
135445720	UNII-LX4Y75DOA7			C21H36N8O7	CC(C)CC(C(=O)O)NC(=O)NC(C1CCNC(=N1)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C=O	IJWCGVPEDDQUDE-YGJAXBLXSA-N	No	-2.6	512.271	0
135484128	Dersalazine			C35H32N6O4	CC1=NC2=C(N1CC3CCN(CC3)C(=O)C=C(C4=CC=CC=C4)C5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O)C=CN=C2	AYEAMZDTWLXZIJ-JEFTWCRZSA-N	No	6.4	600.249	0
135392201	01/09/5092			C30H48O4	CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C	QGNVMEXLLPGQEV-MBIGLTESSA-N	No	5.8	472.355	0
135400191	7-Epicylindrospermopsin			C15H21N5O7S	CC1C(CC2CC(N=C3N2C1CN3)C(C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O	LHJPHMKIGRLKDR-YUQKHPEDSA-N	No	-2.6	415.116	0
135391138	Fidaxomicin			C52H74Cl2O18	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	ZVGNESXIJDCBKN-DEIWUYIYSA-N	No	6.4	1056.425	0
135485649	1843U89			C27H24N4O6	CC1=NC2=C(C3=C(C=CC(=C3)CNC4=CC5=C(C=C4)C(=O)N(C5)C(CCC(=O)O)C(=O)O)C=C2)C(=O)N1	BRVFNEZMTRVUGW-UHFFFAOYSA-N	No	1.9	500.17	0
135465081	Salicylaldoxime			C7H7NO2	C1=CC=C(C(=C1)C=NO)O	ORIHZIZPTZTNCU-YVMONPNESA-N	No	1.5	137.048	0
135436509	Azorubin			C20H14N2NaO7S2+	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O.[Na+]	OQRFBHSXMIGVLO-UHFFFAOYSA-N	Yes	NA	481.014	1
135390713	UNII-53V4OQG6U1			F6H3Si-	[HH].[H+].F[Si-2](F)(F)(F)(F)F	JUJNAIYQNAGNHL-UHFFFAOYSA-O	Yes	NA	144.991	-1
135424953	914471-09-3			C9H7ClFN5O2	C1=CC(=C(C=C1N=C(C2=NON=C2N)NO)Cl)F	HGXSLPIXNPASGZ-UHFFFAOYSA-N	No	1.6	271.027	0
135497066	Alizapride hydrochloride	D07563		C16H22ClN5O2	COC1=CC2=C(C=C1C(=O)NCC3CCCN3CC=C)NN=N2.Cl	BRECEDGYMYXGNF-UHFFFAOYSA-N	Yes	NA	351.146	0
135465076	CUPFERRON			C6H9N3O2	C1=CC=C(C=C1)[N+](=N[O-])[O-].[NH4+]	GXCSNALCLRPEAS-CFYXSCKTSA-N	Yes	NA	155.069	0
135418373	WAY 200070			C13H8BrNO3	C1=CC(=CC=C1C2=NC3=CC(=CC(=C3O2)Br)O)O	BAAILVWEAXFTSF-UHFFFAOYSA-N	No	3.4	304.969	0
135459645	Dimethylglyoxime			C4H8N2O2	CC(=NO)C(=NO)C	JGUQDUKBUKFFRO-UHFFFAOYSA-N	No	0.1	116.059	0
135430850	LY309887			C19H23N5O6S	C1C(CNC2=C1C(=O)NC(=N2)N)CCC3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O	GQCXGHHHNACOGE-SKDRFNHKSA-N	No	0.3	449.137	0
135440065	Pyruvoyl-H4-pterin			C9H11N5O3	CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N	WBJZXBUVECZHCE-SCSAIBSYSA-N	No	-1.7	237.086	0
135433388	Ttmapp			C56H62N8+4	C[N+](C)(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)[N+](C)(C)C)C8=CC=C(C=C8)[N+](C)(C)C)C=C4)C9=CC=C(C=C9)[N+](C)(C)C)N3	JQJYKFBMVNRZDQ-UHFFFAOYSA-N	No	10.1	846.51	4
135430705	Cgp 43902A			C17H21BrN4O4	CCOC(=O)C[N+]1=C(C(=C(C(=C1)CO)C=NNC2=CC=CC=N2)O)C.[Br-]	RCPAZOJOBRHQSW-UHFFFAOYSA-N	Yes	NA	424.075	0
135436498	Coccine			C20H14N2NaO10S3+	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O.[Na+]	JAOZKJMVYIWLKU-UHFFFAOYSA-N	Yes	NA	560.971	1
135400301	15017-21-7			C18H14N2O2	C1=CC=C(C=C1)C(=O)NN=CC2=C(C=CC3=CC=CC=C32)O	QQUWFXMXRVAVCX-XDHOZWIPSA-N	No	3.7	290.106	0
135499491	Mycobactin S			C44H69N5O10	CCCCCCCCCCCCCCCC=CC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O	DQMISKWZRFJSGS-DCLNGJSXSA-N	No	8.6	827.504	0
135411006	7-Deaza-2'-deoxyguanosine			C11H14N4O4	C1C(C(OC1N2C=CC3=C2N=C(NC3=O)N)CO)O	PFCLMNDDPTZJHQ-XLPZGREQSA-N	No	-1.4	266.102	0
135448391	7-Ethylguanine			C7H9N5O	CCN1C=NC2=C1C(=O)NC(=N2)N	ZHJMQAUXHDDIOL-UHFFFAOYSA-N	No	-0.8	179.081	0
135413540	DL-Alanosine			C3H7N3O4	C(C(C(=O)O)N)[N+](=NO)[O-]	ZGNLFUXWZJGETL-WAYWQWQTSA-N	No	-3.8	149.044	0
135483919	Pteroylpentaglutamic acid		HMDB0006487	C39H47N11O18	C1=CC(=CC=C1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	IVSPPVMFGMVDLI-LSBAASHUSA-N	No	-4.1	957.31	0
135422935	BP-294			C19H19N3O	CC(CC1=CN=CN1)N=C(C2=CC=CC=C2)C3=CC=CC=C3O	SBUFZXRNKJQHLD-CQSZACIVSA-N	No	3.6	305.153	0
135404161	Dimethylglyoxime			C4H8N2O2	CC(=NO)C(=NO)C	JGUQDUKBUKFFRO-CIIODKQPSA-N	No	0.1	116.059	0
135424354	Ethirimol	C18828		C11H19N3O	CCCCC1=C(N=C(NC1=O)NCC)C	BBXXLROWFHWFQY-UHFFFAOYSA-N	No	1.7	209.153	0
135418564	Polystop			C6H6N2O2	C1=CC=C(C=C1)[N+](=NO)[O-]	PTPLXVHPKMTVIW-FPLPWBNLSA-N	No	1.6	138.043	0
135395135	Deltaline			C27H41NO8	CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C	DTTPWCNKTMQMTE-IEWORYMVSA-N	No	0.6	507.283	0
135417349	Biacetyl dioxime			C4H8N2O2	CC(=NO)C(=NO)C	JGUQDUKBUKFFRO-GLIMQPGKSA-N	No	0.1	116.059	0
135450878	3353-33-1			C20H25N10O12P	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=C(NC6=O)N)CO)O)O)N=C(NC2=O)N	MNXLMHSUERRXOE-MHARETSRSA-N	No	-5.8	628.139	0
135390885	SEK-1005			C45H70N8O13	CC1C(CCC(O1)(C(C)(C(=O)NC2C(OC(=O)C(NC(=O)C3CCCNN3C(=O)C(N(C(=O)C(N(C(=O)C4CCCNN4C2=O)O)C)C)CC5=CC=CC=C5)CO)C(C)C)O)O)CC(C)C	CQRHYPCUIMZJPK-QBKJKBBFSA-N	No	2.6	930.506	0
135398671	VIOMYCIN	C01540		C25H43N13O10	C1C(N=C(NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCCN)N	GXFAIFRPOKBQRV-GHXCTMGLSA-N	No	-7	685.326	0
135443392	5334-33-8			C5H4N4OS	C1=NNC2=C1C(=S)NC(=O)N2	KDAAPQIIYTZQEZ-UHFFFAOYSA-N	No	-0.3	168.011	0
135438140	9-Bdag			C13H12N4O	C1=CC=C(C=C1)CC2C=NC3=C2N=C(NC3=O)N	VGUWSIPLVTVCTO-UHFFFAOYSA-N	No	0	240.101	0
135493758	Cibacron Brilliant Red 3B-A			C32H23ClN8NaO14S4+	C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=CC(=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O.[Na+]	XSVPLZMGMKRISV-UHFFFAOYSA-N	Yes	NA	928.98	1
135430798	Skf L-190144			C21H23N3O11	CC(=NC1=CC(=CC(=C1)NC(=O)C(CO)O)NC(=O)C(CO)O)C2=C(C(=C(OC2=O)O)C(=O)C)O	PQKOPVXLNWJTAT-UHFFFAOYSA-N	No	-1.5	493.133	0
135445708	Gp5G			C20H29N10O24P5	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N	RELSGTOCAPVUGP-MHARETSRSA-N	No	-11.1	948.004	0
135474832	CB 30900			C31H32FN5O9	CC1=C(C=C2C(=C1)N=C(NC2=O)C)CN(CC#C)C3=CC(=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)F	PIGKKMGHDBPLME-RPWUZVMVSA-N	No	0.9	637.218	0
135454904	Bay 65-1942 (free base)			C22H25N3O4	C1CC(CNC1)C2=CC(=NC3=C2COC(=O)N3)C4=C(C=CC=C4OCC5CC5)O	IGJVFGZEWDGDOO-CQSZACIVSA-N	No	2.5	395.185	0
135482319	Ski-1008			C9H14N5O6P	CCOP(=O)(COCON1C=NC2=C1N=C(NC2=O)N)O	VUOGUXKBFXKTQD-UHFFFAOYSA-N	No	-1.6	319.068	0
135400981	60986-58-5			C19H16N2O2	CN1C(=CC(=C(C1=O)C(=N)C2=CC=CC=C2)O)C3=CC=CC=C3	WZKXUAOTZXJBRD-UHFFFAOYSA-N	No	3	304.121	0
135479160	CHEMBL37062			C20H25N7O6	C1C(NC2=C(N1)N=C(NC2=O)N)CCNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	SVEJTXIHPDUQLZ-UHFFFAOYSA-N	No	-0.3	459.187	0
135390998	UNII-J4D0XQ65KI			C48H68Cl2O17	CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C(C(C(O2)(C)C)O)O)O)C)C)C(C)O)COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)C	MWZWKUKATWMWGS-FXYIDGSOSA-N	No	4.8	986.383	0
135511281	HRZM			C75H94FN13O18	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.C1=CN=CC=C1C(=O)NN.C1=CN=C(C=N1)C(=O)N	FKRJYRUPJHBPJR-BYOPXRSLSA-N	Yes	NA	1483.682	0
135967963	SCHEMBL134050			C39H46N14O12	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)OCOC(=O)CCC(C(=O)O)NC(=O)C4=CC=C(C=C4)NCC5CNC6=C(N5)C(=O)NC(=N6)N)C(=O)O	TXNRIQAYFUDYRO-UHFFFAOYSA-N	No	-0.7	902.342	0
135899468	cid_5735			C17H17ClN6O3	CN1CCN(CC1)C(=O)OC2=C3C(=C(N2C4=NC=C(C=C4)Cl)O)N=CC=N3	QCTRMDIJRRVPPY-UHFFFAOYSA-N	No	1.4	388.105	0
135885157	CHEMBL502670			C32H36N4O7S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=C(C=C5)OC	SACSOSGPCYUIAD-UHFFFAOYSA-N	No	4	652.203	0
135565230	Pemetrexed acid		HMDB0014780	C20H21N5O6	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O	WBXPDJSOTKVWSJ-CYBMUJFWSA-N	No	0.2	427.149	0
135581853	diamidino-2-phenylindole			C16H15N5	C1=CC=C(C=C1)C2=C(C3=C(C=CC=C3N2)C(=N)N)C(=N)N	KBTLDMSFADPKFJ-UHFFFAOYSA-N	No	1.6	277.133	0
135564686	UNII-70O28QX6RP			C25H36N6O4S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OCCC)C	IYFNEFQTYQPVOC-KRWDZBQOSA-N	No	3	516.252	0
135565709	Adavivint			C29H24FN7O	CC(C)CC(=O)NC1=CN=CC(=C1)C2=CC3=C(C=C2)NN=C3C4=NC5=C(N4)C=NC=C5C6=CC(=CC=C6)F	AQDWDWAYVBQMAM-UHFFFAOYSA-N	No	4.5	505.203	0
135749824	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-HJTBMZGUSA-N	No	6.7	876.452	0
135514508	SCHEMBL314372			C19H14IN5O8S2	C1=CC(=CC=C1N2NC(=NN2C3=CC=C(C=C3)I)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]	PAJSIAXXSFQVPJ-UHFFFAOYSA-N	No	5	630.933	0
135616732	CHEMBL187878			C9H15N5O3	CC(C(C1CNC2=C(N1)N=C(NC2=O)N)O)O	UUJCZDAMSPXYEU-UHFFFAOYSA-N	No	-1.9	241.117	0
135874048	CHEMBL1170858			C33H37N6O9P	CC(C(=O)OCCCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	OIPRJSKBBXOUMD-OMBYEXFESA-N	No	2.3	692.236	0
135563766	NA			C20H26N10O14P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O	SXJAFMAZBFVAJD-INFSMZHSSA-N	No	-6.9	692.111	0
135508895	Streptomycin & Isoniazid & Rifampin & Pyrazinamide			C75H109N17O26	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.C1=CN=CC=C1C(=O)NN.C1=CN=C(C=N1)C(=O)N	NGJWBLFOUSHTFJ-XQOBOTILSA-N	Yes	NA	1663.773	0
135564719	Valganciclovir, (S)-			C14H22N6O5	CC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N	WPVFJKSGQUFQAP-IUCAKERBSA-N	No	-1.5	354.165	0
135518169	NA			C14H12N4O2S	CC1=C(C=C2C(=C1SC3=CC=NC=C3)C(=O)NC(=N2)N)O	HSJWTFKQOBVAIP-UHFFFAOYSA-N	No	1.1	300.068	0
135871200	SCHEMBL3031362			C20H23N7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	VVIAGPKUTFNRDU-PZORYLMUSA-N	No	-1.2	473.166	0
135764804	Asoxime chloride			C14H16Cl2N4O3	C1=CC=[N+](C(=C1)C=NO)COC[N+]2=CC=C(C=C2)C(=O)N.[Cl-].[Cl-]	QELSIJXWEROXOE-UHFFFAOYSA-N	Yes	NA	358.06	0
135874034	CHEMBL1170428			C27H33N6O9P	CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(NC3=O)N)(C)O)O)OC4=CC=CC5=CC=CC=C54	QDCCLMWUCORHJH-MFPPFLPASA-N	No	0.8	616.205	0
135980021	SCHEMBL2964437			C9H10O2S	CCOC(=S)C1=CC=CC=C1O	GESBUOGNXHGLOA-UHFFFAOYSA-N	No	3	182.04	0
135962086	SCHEMBL2117609			C12H15N5O3	C1C(C(OC1N2C=NC3=C2NCN4C3=NC=C4)CO)O	YFPKQWRAHFPLFW-DJLDLDEBSA-N	No	-0.7	277.117	0
135511051	3'-Hydroxy-5'-(4-but-3-enyl-1-piperazinyl)benzoxazinorifamycin			C51H62N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CCC=C)O3)C	VEWCKJLHQOFYDS-ZPMVDLLNSA-N	No	3.1	938.431	0
135973955	SCHEMBL17107246			C15H22N5O9+	C1=NC2=C([N+]1(C3C(C(C(O3)CO)O)O)C4C(C(C(O4)CO)O)O)N=C(NC2=O)N	DRLFOUPKFWBYOG-KTAVCEFLSA-O	No	-4.5	416.142	1
135556930	2'-deoxy-7-methylguanosine			C11H17N5O4	CN1CN(C2=C1C(=O)NC(=N2)N)C3CC(C(O3)CO)O	RIVQCSDZIOSPTL-RRKCRQDMSA-N	No	-1.3	283.128	0
135885195	CHEMBL503029			C31H35N5O6S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=CC=C5N	REKZJYFXLRBBJC-UHFFFAOYSA-N	No	3.3	637.203	0
135509147	Guanosine-3',5'-Diphosphate			C10H15N5O11P2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N=C(NC2=O)N	XYVNHPYNSPGYLI-UUOKFMHZSA-N	No	-4.6	443.024	0
135874041	CHEMBL1170430			C30H37N6O9P	CC(C(=O)OC1CCCCC1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	RSRUHCCKSGBOCS-WDNXDORSSA-N	No	1.8	656.236	0
135550179	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-KCFDLMDRSA-N	No	4.9	822.405	0
135951940	SCHEMBL54409			C10H13N5O5S	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=S)O)O)O	KZELNMSPWPFAEB-SWHFFLJSSA-N	No	-3	315.064	0
135987353	SCHEMBL223673			C20H23N7O7	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CC(C=O)C(=O)O)C(=O)O	NRGONRDRXCPMIC-UHFFFAOYSA-N	No	-0.9	473.166	0
135873965	CHEMBL1172189			C33H36ClN6O9P	CC(C)C(C(=O)OCC1=CC=C(C=C1)Cl)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	KQOPZHGFAKFAEM-YLEPXTHBSA-N	No	3.1	726.197	0
135856441	SCHEMBL258787			C20H25N7O6	CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	ZNOVTXRBGFNYRX-UEWDXFNNSA-N	No	-0.5	459.187	0
135873948	CHEMBL1172183			C33H37N6O9P	CC(C)C(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	DRJJXKUAPGVURE-ARWXADBCSA-N	No	2.4	692.236	0
135885148	CHEMBL520081			C24H28N4O8S3	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NS(=O)(=O)C	HAMYOXVAZARZDZ-DEOSSOPVSA-N	No	1.6	596.107	0
135885200	CHEMBL446032			C31H35N5O6S2	CC1=NC=C(C=C1)CNC2(C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O)CCC(C)(C)C	FNUTXHGXMSUWHV-UHFFFAOYSA-N	No	3.3	637.203	0
135508894	Streptomycin & Isoniazid & Rifampin			C70H104N14O25	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.C1=CN=CC=C1C(=O)NN	NNKOEUVBCLRBQF-RMTMXBBHSA-N	Yes	NA	1540.73	0
135602230	SCHEMBL3067			C10H11FN4O3	C1C(OC(C1F)N2C=NC3=C2N=CNC3=O)CO	SLWSQPYUSBXANQ-GZRQHRFASA-N	No	-0.7	254.082	0
135873941	methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]-4-methylsulfanyl-butanoate			C27H33N6O9PS	CC1(C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(NC(CCSC)C(=O)OC)OC4=CC=CC5=CC=CC=C54)O)O	HOBCZSHDNCXFLZ-DHBDYJGBSA-N	No	0.6	648.177	0
135907737	benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]propanoate			C31H33N6O9P	CC(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	GWFOARYKMAXQGE-USADTALTSA-N	No	1.5	664.205	0
135874043	CHEMBL1170432			C31H33N6O9P	CC(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC6=CC=CC=C6C=C5	SHPXTSCWXKFFDR-USADTALTSA-N	No	1.5	664.205	0
135885162	CHEMBL447682			C30H33N5O6S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CN=CC=C5	ZQUKAWTYNJDVHH-UHFFFAOYSA-N	No	2.9	623.187	0
135873960	CHEMBL1172187			C33H36ClN6O9P	CC(C)C(C(=O)OCC1=CC=CC=C1Cl)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	ILBRGFISBUBKTI-YLEPXTHBSA-N	No	3.1	726.197	0
135542157	ddI & ddC			C19H25N7O6	C1CC(OC1CO)N2C=CC(=NC2=O)N.C1CC(OC1CO)N2C=NC3=C2N=CNC3=O	OVTYPGOGMBRBHP-TVGXNDPCSA-N	Yes	NA	447.187	0
135503456	CTK1E1967			C4H11N3O2	CCN(CC)[N+](=NO)[O-]	FOSISNXVGQBIAP-UHFFFAOYSA-N	No	1.2	133.085	0
135873943	CHEMBL1170865			C37H37N6O9P	CC1(C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(NC(CC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5)OC6=CC=CC7=CC=CC=C76)O)O	OVYYJBXADOFPGU-SWMOJDEYSA-N	No	3.1	740.236	0
135584206	CHEMBL541006			C9H15FN5O5P	C1NC2=C(N1CC(CF)OCP(=O)(O)O)N=C(NC2=O)N	AICLCLQIJAKRBW-UHFFFAOYSA-N	No	-2.4	323.079	0
135967796	SCHEMBL2029111			C24H26N8O9	C1=CC(=CC=C1C(=O)NC(CCC(=O)OC(=O)C(CCC(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	FJUSJWBIWLXZEN-MLCCFXAWSA-N	No	-4.3	570.182	0
135873967	CHEMBL1172191			C31H41N6O9P	CC(C)C(C(=O)OCC(C)(C)C)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(NC3=O)N)(C)O)O)OC4=CC=CC5=CC=CC=C54	NMTBBFYQVQYIIU-XABOSVGGSA-N	No	2.7	672.267	0
135885155	CHEMBL448071			C31H34N4O7S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC(=CC=C5)OC	MMLGHOYQZXYSBM-UHFFFAOYSA-N	No	3.6	638.187	0
135885186	CHEMBL452386			C30H32N4O6S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=CC=C5	BYLBOUQFELITFY-UHFFFAOYSA-N	No	3.6	608.176	0
135686007	SCHEMBL1288144			C20H21ClN4	CC(C)C1=CC=C(C=C1)C2CC(NC3=NC=NN23)C4=CC=C(C=C4)Cl	YMXFXBPPGOVYQX-UHFFFAOYSA-N	No	5.4	352.145	0
135885174	CHEMBL522681			C25H28N4O8S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NC(=O)OC	ICRLSYRYOIERKC-UHFFFAOYSA-N	No	2.2	576.135	0
135764911	Primapterin		HMDB0002263	C9H11N5O3	CC(C(C1=CN=C2C(=O)NC(=NC2=N1)N)O)O	LNXRKRFGNHXANN-UHFFFAOYSA-N	No	-2.4	237.086	0
135600366	UNII-F10A90P18X			C10H16N5O14P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N	XKMLYUALXHKNFT-VKJDSPIKSA-N	No	-5.7	522.991	0
135508888	MOX & AZI & RBT			C105H158FN9O27	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C.COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	MNLNZUACDLVMSR-RHBJSRNQSA-N	Yes	NA	1997.128	0
135511046	148235-93-2			C48H60N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N(C)CCN(C)C)O3)C	LLQPLVMQJFOVKG-GZGNQKASSA-N	No	2.2	900.416	0
135511053	3'-tert-Butyldimethylsilyloxybenzoxazinorifamycin			C49H62N2O13Si	CC1C=CC=C(C(=O)NC2=C3C(=NC4=C(O3)C=CC=C4O[Si](C)(C)C(C)(C)C)C5=C6C(=C(C(=O)C5=C2O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	NWDPNGKZZPDMHM-LYLVAPNMSA-N	No	NA	914.402	0
135974109	NA			C10H13N5O6	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COO)O	HTOJVSRGPCEEJB-VPENINKCSA-N	No	-3.1	299.087	0
135885116	CHEMBL498886			C33H34N4O6S3	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CSC6=CC=CC=C65	KQDZEPDLUKVLFZ-UHFFFAOYSA-N	No	5	678.164	0
135885159	CHEMBL449420			C32H33F3N4O6S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=CC=C5C(F)(F)F	MBTMOQWJAAIQKA-UHFFFAOYSA-N	No	4.9	690.179	0
135582356	1-methyl-2-hydroadenosine			C11H17N5O4	CN1CNC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O	MRYABSBQOFVVPD-IOSLPCCCSA-N	No	-1.5	283.128	0
135885197	CHEMBL503374			C34H40N4O6S2	CC1=CC(=C(C(=C1)C)CNC2(C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O)CCC(C)(C)C)C	ZSWLKWVVIOMROC-UHFFFAOYSA-N	No	5.1	664.239	0
135570475	Dideoxy GTP			C10H16N5O12P3	C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=C(NC3=O)N	HDRRAMINWIWTNU-PRJDIBJQSA-N	No	-4.2	491.001	0
135520683	CHEMBL216874			C16H12FN3O3S	C1=CSC(=C1)C2=NC(=C(C(=O)N2)O)C(=O)NCC3=CC=C(C=C3)F	OKLYWXAJDGCACQ-UHFFFAOYSA-N	No	2.4	345.058	0
135874050	CHEMBL1170861			C33H37N6O9P	CC(C)C(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	DRJJXKUAPGVURE-XRRHSEIISA-N	No	2.4	692.236	0
135753987	SCHEMBL7000171			C10H12ClN3S2	CC1(CCC1)N=C2NC3=C(SC(=C3)Cl)SN2	AHOVYAILWLUGTB-UHFFFAOYSA-N	No	3.2	273.016	0
135511048	3'-Hydroxy-5'-piperidinbenzoxazinorifamycin			C48H57N3O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCCCC7)O3)C	RBKYCEDKDHWKTK-GZGNQKASSA-N	No	3	883.389	0
135885192	CHEMBL454482			C32H33N5O6S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=C(C=C5)C#N	BMOSWTYNWOCYPF-UHFFFAOYSA-N	No	3.7	647.187	0
135538649	ACV & AZT			C18H24N10O7	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].C1=NC2=C(N1COCCO)N=C(NC2=O)N	PEYRHJRJNHYFQT-HNPMAXIBSA-N	Yes	NA	492.183	0
135518408	DETA/NO			C4H13N5O2	C(CN(CCN)[N+](=N[O-])[O-])[NH3+]	YNRCBOXEDICOIX-CLFYSBASSA-N	No	-2	163.107	0
135522261	L-Inosine			C10H12N4O5	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	UGQMRVRMYYASKQ-DEGSGYPDSA-N	No	-1.3	268.081	0
135511050	3'-Hydroxy-5'-(4-tert-butyl-1-piperazinyl)benzoxazinorifamycin			C51H64N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)C(C)(C)C)O3)C	NKDQPGLCNSFRCJ-BDSYRQRVSA-N	No	3.5	940.447	0
135539052	NA			C15H18Br2N4O2	C1=C[N+](=CC=C1C=NO)CCC[N+]2=CC=C(C=C2)C(=O)N.[Br-].[Br-]	GUKLPXXRDXZMIV-UHFFFAOYSA-N	Yes	NA	445.978	0
135908455	methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]propanoate			C25H29N6O9P	CC(C(=O)OC)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(NC3=O)N)(C)O)O)OC4=CC=CC5=CC=CC=C54	KCALMVZUGTUUSN-FFGWGBFWSA-N	No	0	588.173	0
135885144	CHEMBL491159			C23H26N4O6S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)N	BUXJURYGZMPRKU-QHCPKHFHSA-N	No	1.6	518.129	0
135511052	129791-99-7			C52H64N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC=C(C)C)O3)C	RYAOFZRCLZMDKP-PMMTUQPOSA-N	No	3.5	952.447	0
135873959	3-phenylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]-3-methyl-butanoate			C35H41N6O9P	CC(C)C(C(=O)OCCCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	SJHYUWGVWSKFEZ-WMXJZZRISA-N	No	3.3	720.267	0
135885194	CHEMBL511064			C38H40N4O7S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=C(C=C5)OCC6=CC=CC=C6	ATGJYOQTZGPLRY-UHFFFAOYSA-N	No	5.4	728.234	0
135550847	Phenanthridinol			C13H9NO	C1=CC=C2C(=C1)C=NC3=C2C(=CC=C3)O	KELCFVWDYYCEOQ-UHFFFAOYSA-N	No	3.1	195.068	0
135885171	CHEMBL491292			C24H28N4O7S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NOC	BRZVIQAIGRPDDZ-UHFFFAOYSA-N	No	2.1	548.14	0
135874033	CHEMBL1170427			C29H37N6O9P	CCCCCOC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(NC3=O)N)(C)O)O)OC4=CC=CC5=CC=CC=C54	UPHSLFRYFPGVDZ-NMVQMHCDSA-N	No	1.8	644.236	0
135565962	UNII-E1942E7K32			C20H21N4O6P	CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)O)OP(=O)(O)O	JNWFIPVDEINBAI-UHFFFAOYSA-N	No	1.8	444.12	0
135643393	N'-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pyridine-4-carbohydrazide			C14H12IN3O3	COC1=C(C(=CC(=C1)C=NNC(=O)C2=CC=NC=C2)I)O	QYFQELNUOQPYGV-CAOOACKPSA-N	No	2	396.992	0
135874040	CHEMBL1169604			C29H35N6O9P	CC(C(=O)OC1CCCC1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	DETSDZPMMVXFCO-ZDFMNMLJSA-N	No	1.3	642.22	0
135885190	CHEMBL451276			C32H36N4O7S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=CC=C5OC	HUVMQUQCQLJDHG-UHFFFAOYSA-N	No	4	652.203	0
135985036	SCHEMBL1831279			C10H8N10O	C1=NC2=C(C(=N1)N)N=CN2N3C=NC4=C3N=C(NC4=O)N	NQSOJPNCKIZARJ-UHFFFAOYSA-N	No	-1.2	284.088	0
135529122	AZT & ddI & ddC			C29H38N12O10	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-].C1CC(OC1CO)N2C=CC(=NC2=O)N.C1CC(OC1CO)N2C=NC3=C2N=CNC3=O	OWMCHPAOTUQULO-GXIWTGGYSA-N	Yes	NA	714.283	0
135874047	CHEMBL1170857			C32H35N6O9P	CC(C(=O)OCCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	JILMOYPOKMAALB-WHHJPMMWSA-N	No	1.9	678.22	0
135885163	CHEMBL509896			C30H36N6O6S2	CC1=NN(C(=C1)CNC2(C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O)CCC(C)(C)C)C	FUXJWBITHXMZSO-UHFFFAOYSA-N	No	2.7	640.214	0
135885161	CHEMBL506703			C37H38N4O6S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=C(C=C5)C6=CC=CC=C6	SMRSETDCEFPKHF-UHFFFAOYSA-N	No	5.6	698.223	0
135874042	CHEMBL1170431			C29H37N6O9P	CC(C(=O)OCC(C)(C)C)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(NC3=O)N)(C)O)O)OC4=CC=CC5=CC=CC=C54	RAJCIKWOPQLMTR-XQZHRBLHSA-N	No	1.7	644.236	0
135531093	SCHEMBL1230170			C20H21N7O6	COC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	BNZPKFAGFVCCMO-UHFFFAOYSA-N	No	-0.8	455.155	0
135885118	CHEMBL491158			C24H28N4O7S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NOC	BRZVIQAIGRPDDZ-DEOSSOPVSA-N	No	2.1	548.14	0
135543997	NBI-31772			C17H11NO7	C1=CC(=C(C=C1C(=O)C2=NC(=CC3=CC(=C(C=C32)O)O)C(=O)O)O)O	ZCMFEWUYBFMLIN-UHFFFAOYSA-N	No	2.2	341.054	0
135685989	SCHEMBL1288033			C19H18ClFN4	CCC1=CC=C(C=C1)C2CC(N3C(=NC=N3)N2)C4=C(C=CC=C4Cl)F	JQHCYJPUCKKESP-UHFFFAOYSA-N	No	5.1	356.12	0
135856081	NA			C20H23N7O6	CN1C(C=NC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	YTLBDMYSBBVWCJ-UHFFFAOYSA-N	No	-1	457.171	0
135885201	CHEMBL502638			C29H34N6O6S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=NC=CN5C	FBUCHQLUZAIFRQ-UHFFFAOYSA-N	No	2.1	626.198	0
135873940	CHEMBL1170862			C34H39N6O9P	CC(C)CC(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	RGYGPAYJMJPWTA-JMWQMMRQSA-N	No	2.8	706.252	0
135885156	N-{3-[4-(Benzylamino)-4-(3,3-dimethylbutyl)-1-hydroxy-3-oxo-3,4-dihydronaphthalen-2-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide			C31H34N4O6S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=CC=C5	MVSDNTRNBHZZAB-UHFFFAOYSA-N	No	4	622.192	0
135885199	CHEMBL507889			C31H35N5O6S2	CC1=NC(=CC=C1)CNC2(C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O)CCC(C)(C)C	RDXLMOAVJVQNLE-UHFFFAOYSA-N	No	3.3	637.203	0
135873942	isopropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]-4-methylsulfanyl-butanoate			C29H37N6O9PS	CC(C)OC(=O)C(CCSC)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(NC3=O)N)(C)O)O)OC4=CC=CC5=CC=CC=C54	OSMCNGDQWNZEND-DQTLJILVSA-N	No	1.4	676.208	0
135511049	3'-Hydroxy-5'-piperazinebenzoxazinorifamycin			C47H56N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCNCC7)O3)C	NCPUTTCKYPECDM-QWKRRULXSA-N	No	1.5	884.384	0
135873966	CHEMBL1172190			C34H39N6O9P	CC1=CC=CC=C1COC(=O)C(C(C)C)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	UMEKFXBJCZJCQA-TXYHMKQLSA-N	No	2.8	706.252	0
135503520	SCHEMBL415154			C16H21N5	CC1=CC=C(C=C1)N2CN(C3=C(C2=N)C=NN3)C(C)(C)C	FIUGIHSMYBTREC-UHFFFAOYSA-N	No	3	283.18	0
135542159	AC1LAFJK			C10H11FN4O3	C1CC(OC1CO)N2C=NC3=C2N=C(NC3=O)F	CIHKPMUKLDCYRV-NTSWFWBYSA-N	No	0.2	254.082	0
135873947	CHEMBL1172182			C33H37N6O9P	CC(C)C(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC6=CC=CC=C6C=C5	LIPLFCMBGAIRJL-XRRHSEIISA-N	No	2.4	692.236	0
135566002	UNII-YQW57B1V36			C13H17N5O6	CC(C(=O)O)NC1=NC2=C(C(=O)N1)N=CN2C3CC(C(O3)CO)O	MXNKUBJIXVVNPY-RULNZFCNSA-N	No	-0.5	339.118	0
135623698	SCHEMBL192373			C10H13N5O4	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)CO)O	YKBGVTZYEHREMT-YSLANXFLSA-N	No	-0.9	267.097	0
135885196	CHEMBL443388			C33H38N4O8S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=C(C=CC(=C5)OC)OC	YROYNHJTLPKVQN-UHFFFAOYSA-N	No	3.9	682.213	0
135666469	Hloe 7			C15H17I2N5O4	C1=C[N+](=CC=C1C(=O)N)COC[N+]2=C(C=C(C=C2)C=NO)C=NO.[I-].[I-]	ABYVDBPOASKQRT-UHFFFAOYSA-N	Yes	NA	584.937	0
135885172	CHEMBL491957			C23H26N4O6S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)N	BUXJURYGZMPRKU-UHFFFAOYSA-N	No	1.6	518.129	0
135743962	93905-80-7			C9H13N5O4	C1=NC2=C(N1CC(C(CO)O)O)C(=O)NC(=N2)N	UMTFQVFOBKFZFN-UHFFFAOYSA-N	No	-3.1	255.097	0
135971969	SCHEMBL1705334			C20H25N7O6	CC1=C(C=CC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N	SBMYTIDEWFOIDD-UHFFFAOYSA-N	No	-0.3	459.187	0
135885158	CHEMBL506537			C31H34N4O7S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=C(C=C5)O	XEQJFLSDEAAARU-UHFFFAOYSA-N	No	3.6	638.187	0
135520446	684276-17-3			C15H19N3OS	C1CCN(CC1)CCSC2=NC3=CC=CC=C3C(=O)N2	QEAAIHDHSHTGMZ-UHFFFAOYSA-N	No	2.5	289.125	0
135873957	CHEMBL1172184			C32H41N6O9P	CC(C)C(C(=O)OC1CCCCC1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	PMHNKPGRSFJEJR-NEXAHHEPSA-N	No	2.8	684.267	0
135885164	CHEMBL454014			C35H36N4O6S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC6=CC=CC=C6C=C5	RVURIWXELGVDTH-UHFFFAOYSA-N	No	5.2	672.208	0
135896314	SCHEMBL3922282			C33H38N4O6S2	CC1=C(C(=CC=C1)C)CNC2(C3=CC=CC=C3C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)NS(=O)(=O)C)O)CCC(C)(C)C	RGLQGAGMCKRGQY-XIFFEERXSA-N	No	4.7	650.223	0
135511045	3'-Hydroxy-5'-(dimethylamino)benzoxazinorifamycin			C45H53N3O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N(C)C)O3)C	PDGDKLPYYDDWPE-ZHTWFWEWSA-N	No	2.2	843.358	0
135508887	Moxifloxacin & Rifabutin			C67H86FN7O15	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C.COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O	SMRBFUVQLGVRPQ-BAXTYCDYSA-N	Yes	NA	1247.617	0
135873964	CHEMBL1172188			C33H36ClN6O9P	CC(C)C(C(=O)OCC1=CC(=CC=C1)Cl)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	HTSUKOJSLQPYBA-YLEPXTHBSA-N	No	3.1	726.197	0
135771894	CHEMBL216317			C16H19FN4O3	CC(C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F)N(C)C	ZLQVRJXQHXDPCO-UHFFFAOYSA-N	No	1.2	334.144	0
135511047	148235-94-3			C51H58N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N(C)CCC7=CC=CC=N7)O3)C	QIPPCACKNYNWRV-DJNGNYOPSA-N	No	3.1	934.4	0
135999360	N-(2,6-Dimethyl-1,3-dioxane-4-yl)-2'-deoxyguanosine			C16H23N5O6	CC1CC(OC(O1)C)NC2=NC3=C(C(=O)N2)N=CN3C4CC(C(O4)CO)O	YRVYRPJUQHCSEK-UJYSPGFQSA-N	No	-0.4	381.165	0
135923492	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-WJDLRIGASA-N	No	6.7	876.452	0
135659053	EBVD protocol			C134H181N28O42S3+	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.CN(C)N=NC1=C(NC=N1)C(=O)N	KZNOOSQNQCSFMS-ZJRQPALJSA-O	Yes	NA	2951.208	1
135874032	CHEMBL1170426			C28H35N6O9P	CCCCOC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(NC3=O)N)(C)O)O)OC4=CC=CC5=CC=CC=C54	MXHSQYRIWDGRPS-KFHKAUHRSA-N	No	1.2	630.22	0
135885191	CHEMBL501671			C32H36N4O7S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC(=CC=C5)OC	BWBRRJGLAOHIOF-UHFFFAOYSA-N	No	4	652.203	0
135885198	CHEMBL510470			C29H32N4O7S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCC5=CC=CO5	VJISXQLOXJGIQG-UHFFFAOYSA-N	No	3.1	612.171	0
135611160	GDP-D-glucose			C16H25N5O16P2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)N=C(NC2=O)N	MVMSCBBUIHUTGJ-ZQVROCHNSA-N	No	-6.2	605.077	0
135885189	CHEMBL502606			C31H32N4O7S2	CC(C)(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NC(=O)C5=CC=CC=C5	WTXDDCYIGSREPV-UHFFFAOYSA-N	No	3.9	636.171	0
135601684	Dihydroxypyrimidine, 12			C15H17FN4O3	CN(C)CC1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F	QXIWCFSOBHCFPM-UHFFFAOYSA-N	No	0.8	320.128	0
135804009	Folvite sodium			C19H17N7Na2O6	C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.[Na+].[Na+]	SWIRFWUEJODNRG-CURYUGHLSA-L	Yes	NA	485.104	0
135534490	Lipase			C11H9N3NaO2+	C1=CC=NC(=C1)N=NC2=C(C=C(C=C2)O)O.[Na+]	KZRPHCQLJZXMJV-UHFFFAOYSA-N	Yes	NA	238.059	1
135665293	rifampin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-OQZGDZPQSA-N	No	4.9	822.405	0
135921123	rifampin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-BUTCOYSSSA-N	No	4.9	822.405	0
135738580	Orinapterin		HMDB0000817	C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O	LHQIJBMDNUYRAM-BBIVZNJYSA-N	No	-2.4	237.086	0
135804810	Folic acid, potassium salt			C19H18KN7O6	C1=CC(=CC=C1C(=O)NC(CCC(=O)[O-])C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N.[K+]	FFGKARQZIVIMDP-YDALLXLXSA-M	Yes	NA	479.096	0
135900090	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-ZNQWNCHJSA-N	No	4.9	822.405	0
135512673	rifampin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-UHFFFAOYSA-N	No	4.9	822.405	0
135921134	rifampin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-JMBFWHOVSA-N	No	4.9	822.405	0
135565273	homosildenafil			C23H32N6O4S	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C	MJEXYQIZUOHDGY-UHFFFAOYSA-N	No	1.8	488.221	0
135925741	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-FYVOWHBNSA-N	No	4.9	822.405	0
135883785	LEUCOVORIN CALCIUM			C20H21CaN7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]	KVUAALJSMIVURS-ZEDZUCNESA-L	Yes	NA	511.113	0
135566083	SC7NUW5IIT			C35H45N7O8S	CCCCCCOC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4.CS(=O)(=O)O	XETBXHPXHHOLOE-UHFFFAOYSA-N	Yes	NA	723.305	0
135909519	Dictyopterin			C9H11N5O3	CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O	LHQIJBMDNUYRAM-CVYQJGLWSA-N	No	-2.4	237.086	0
135566108	UNII-22U763I668			C9H11N5O4	C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(CO)O)O	BMQYVXCPAOLZOK-UJURSFKZSA-N	No	-3.5	253.081	0
135925261	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-YOPQJBRCSA-N	No	4.9	822.405	0
135500522	Calcium levofolinate	D04715		C20H21CaN7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]	KVUAALJSMIVURS-QNTKWALQSA-L	Yes	NA	511.113	0
135802074	Leucovorin calcium pentahydrate			C20H31CaN7O12	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.[Ca+2]	NPPBLUASYYNAIG-ZIGBGYJWSA-L	Yes	NA	601.166	0
135539491	Contrastigmin			C8H12N2O5S	C[N+]1=CC=CC=C1C=NO.COS(=O)(=O)[O-]	OVPHBYQAKDEEBD-UHFFFAOYSA-N	Yes	NA	248.047	0
135796573	Sapropterin dihydrochloride			C9H16ClN5O3	CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O.Cl	LUJOSUPKSLRJME-ZUOBHZEMSA-N	Yes	NA	277.094	0
135566112	acetildenafil			C25H34N6O3	CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)CC)OCC)C	RRBRQNALHKQCAI-UHFFFAOYSA-N	No	2.5	466.269	0
135803998	McN-3377-98	D04155		C11H13ClN4O3	CN1CC(=O)NC1=NC(=O)NC2=CC(=CC=C2)Cl.O	UNFQKKSADLVQJE-UHFFFAOYSA-N	Yes	NA	284.068	0
135950975	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-ASBZJICESA-N	No	4.7	846.442	0
135574835	Poly(I-C)			C19H25N7O15P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C4N=CNC5=O)COP(=O)(O)O)O)O	AMPGKCGKDFMFND-KPKSGTNCSA-N	No	-7.1	653.088	0
135659016	Rifapentina			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-PRHSTWAZSA-N	No	6.7	876.452	0
135538342	Phthivazid			C14H13N3O3	COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)O	PSWOBQSIXLVPDV-SXGWCWSVSA-N	No	1.6	271.096	0
135932821	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-METIDKAPSA-N	No	6.7	876.452	0
135968625	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-LYDPARFQSA-N	No	6.7	876.452	0
135743709	69657-51-8			C8H10N5NaO3	C1=NC2=C(N1COCC[O-])N=C(NC2=O)N.[Na+]	DZPBMANDXYVOIB-UHFFFAOYSA-N	Yes	NA	247.068	0
135502299	PIROXANTRONE HYDROCHLORIDE			C21H26ClN5O4	C1=CC(=NCCCN)C2=C(C3=C(C=CC(=O)C3=C4C2=C1N(N4)CCNCCO)O)O.Cl	AWVHFDOHKFRHKQ-UHFFFAOYSA-N	Yes	NA	447.167	0
135911695	Neotheaflavin			C29H24O12	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O	IPMYMEWFZKHGAX-WCQFOESSSA-N	No	2.4	564.127	0
135905396	SIMEPREVIR			C38H47N5O7S2	CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC	JTZZSQYMACOLNN-YHIMFGIGSA-N	No	4.8	749.292	0
135544142	N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium			C20H21N5Na2O6	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O.[Na].[Na]	PSXPIRGEVYHPKP-GXKRWWSZSA-N	Yes	NA	473.129	0
135702915	AC1NA7GK			C47H49N3O7S2	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C	YVNQAIFQFWTPLQ-UHFFFAOYSA-N	No	8.1	831.301	0
135925740	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-DNEPJJHDSA-N	No	4.7	846.442	0
135992491	arabinosylhypoxanthine		HMDB0003040	C10H12N4O5	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	UGQMRVRMYYASKQ-KBNQYOMWSA-N	No	-1.3	268.081	0
135812978	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-NPGAMMHXSA-N	No	4.7	846.442	0
135565999	Vinactane			C34H62N14O19S	CC(C)(CO)C(C(=O)NCCC(=O)O)O.C1C(N=C(NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCCN)N.OS(=O)(=O)O	VQGRPWQSNMEBHD-YQQOEYNUSA-N	Yes	NA	1002.404	0
135545086	2382-65-2			C19H25N8O12P	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=C(NC5=O)N)O)O)O	CTMZLDSMFCVUNX-UHFFFAOYSA-N	No	-5.7	588.133	0
135564751	Pemetrexed disodium heptahydrate	D06503		C20H33N5Na2O13	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+]	QJVSMHJWAOSBMD-MYXYZBIASA-L	Yes	NA	597.187	0
135564527	357166-30-4	D10596		C40H48N10Na4O17	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]	ZCTCZKWJFTYNMZ-WKUCUCPSSA-J	Yes	NA	1032.279	0
135812979	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-SYVYRUJJSA-N	No	6.7	876.452	0
135934925	ent-Aprepitant			C23H21F7N4O3	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F	ATALOFNDEOCMKK-KNMUDHKVSA-N	No	4.2	534.15	0
135552045	2-Mercaptoethylguanidine hydrobromide			C3H10BrN3S	C(CS)[NH+]=C(N)N.[Br-]	LXVXSQZIJYNERR-UHFFFAOYSA-N	Yes	NA	198.978	0
135565618	UNII-U0496FC66G			C12H18N2O4	CC1=NCCC2=C1NC3=C2C=CC(=C3)O.O.O.O	PMKVQXPQTXKYGD-UHFFFAOYSA-N	Yes	NA	254.127	0
135573953	Riboxin			C10H11N4O11P2-3	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O	JPXZQMKKFWMMGK-KQYNXXCUSA-K	No	-4.3	424.99	-3
135565374	UNII-1VG5M9827T			C16H23N5Na2O15P2	CC1C(C(C(C(O1)OP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O.[Na+].[Na+]	BUWGXAMQXMUESR-JLTDHLQRSA-L	Yes	NA	633.046	0
135657680	2-(3-methylpiperidin-1-yl)[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one			C11H14N4OS	CC1CCCN(C1)C2=NC3=C(S2)C(=O)NC=N3	YGZJEYMCWNFTAT-UHFFFAOYSA-N	No	2.1	250.089	0
135846129	5'-Deoxyadenosylcobalamin			C72H101CoN18O17P+	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4N5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	BRTOZVJEYWWWBC-KNSJINIYSA-M	Yes	NA	1579.666	1
135580487	Pheophorbide a			C35H36N4O5	CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C	RKEBXTALJSALNU-UJMOQIDZSA-N	No	2.7	592.269	0
135705407	WR 254416			C10H14ClN3O2	C[N+]1=C(N(C=C1)COCCC#C)C=NO.[Cl-]	DORZSPXXJAIBKW-UHFFFAOYSA-N	Yes	NA	243.077	0
135565474	UNII-466G63QE7G			C74H84Cl2N8O4Sn2+2	CCC1=C(C2=CC3=C(C(=C([N-]3)C4=C5C(C(C(=N5)C=C6C(=C(C(=N6)C=C1[N-]2)C)CC)C)(C(=C4)C(=O)OCC)CC)C)CC)C.CCC1=C(C2=CC3=C(C(=C([N-]3)C4=C5C(C(C(=N5)C=C6C(=C(C(=N6)C=C1[N-]2)C)CC)C)(C(=C4)C(=O)OCC)CC)C)CC)C.[Cl-].[Cl-].[Sn+4].[Sn+4]	VGATYVZRIROJPM-SKUYVYRASA-J	Yes	NA	1456.403	2
135739676	128322-44-1			C14H14ClN3O2	CC1=C(N2C=C(N=CC2=N1)C3=CC=C(C=C3)OC)O.Cl	MXZACTZQSGYANA-UHFFFAOYSA-N	Yes	NA	291.077	0
135887820	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-QFWJEWEWSA-N	No	6.7	876.452	0
135565168	UNII-ON33043VUD			C7H9BrN2O	C[N+]1=CC=CC=C1C=NO.[Br-]	UHVXAXRWEJONPZ-UHFFFAOYSA-N	Yes	NA	215.99	0
135565135	UNII-EEM82VOY7C			C68H66Cu2N8O13	CCC1=C(C2=NC1=CC3=C(C(=C([O-])[O-])C(=N3)C(=C4C(C(C(=CC5=NC(=C2)C(=C5C)C=C)N4)C)CCC(=O)O)CC(=O)O)C)C.CCC1=C2C=C3C(=C(C(=N3)C(=C4C(C(C(=CC5=NC(=CC(=N2)C1=C[O-])C(=C5C)C=C)N4)C)CCC(=O)O)CC(=O)O)C(=O)[O-])C.[Cu+2].[Cu+2]	XRNFJXIWCJKYFV-OWODTRCBSA-J	Yes	NA	1328.334	0
135742423	14414-32-5			C18H20N2O6	COC1=CC(=CC(=C1O)OC)C=NN=CC2=CC(=C(C(=C2)OC)O)OC	YARKTHNUMGKMGS-QJUDHZBZSA-N	No	2.5	360.132	0
135530739	UNII-59DSB6BO43			C34H34N6O3	CC(C)OC1=C(C=CC(=C1)NC(=N)C2=CC=CC=N2)C3=CC=C(O3)C4=C(C=C(C=C4)NC(=N)C5=CC=CC=N5)OC(C)C	QCFKWNGTLZQXRE-UHFFFAOYSA-N	No	6.2	574.269	0
135568378	Theaflavin			C29H24O12	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O	IPMYMEWFZKHGAX-RIRCILFKSA-N	No	2.4	564.127	0
135521196	noc-7			C5H14N4O2	CNCCCN(C)[N+](=NO)[O-]	BPBUJYBQUBMWDT-UHFFFAOYSA-N	No	0.4	162.112	0
135867541	129791-92-0			C51H64N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)C	IXSVOCGZBUJEPI-QEOGJXKSSA-N	No	3.3	940.447	0
135611162	915769-50-5	D08907		C24H29FN6O5	CC(C(=O)O)O.CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C(C5=C(C=CC=C5F)NC4=O)N.O	QDPVYZNVVQQULH-UHFFFAOYSA-N	Yes	NA	500.218	0
135564839	UNII-R1B526117P			C40H48FeN8O6+2	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C=C.C(CC(C(=O)O)N)CN=C(N)N.[Fe+2]	HQBGGOLLNATNQC-INZIHYEWSA-N	Yes	NA	792.305	2
135624041	Bufonamin			C6H16ClN5	CCCC[NH+]=C(N)N=C(N)N.[Cl-]	KKLWSPPIRBIEOV-UHFFFAOYSA-N	Yes	NA	193.109	0
135838366	SCHEMBL9541359			C20H22N6O	CN1CCN(CC1)C2=CN3C(=N2)C=[N+](C4=C3NCC=C4C5=CC=CC=C5)[O-]	CSPYMHNTOITPME-UHFFFAOYSA-N	No	1.9	362.186	0
135801111	(6S)-Tetrahydrofolic acid		HMDB0001846	C19H23N7O6	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	MSTNYGQPCMXVAQ-PXYINDEMSA-N	No	-0.6	445.171	0
135506206	N-Demethylchlordiazepoxide			C15H13Cl2N3O	C1C(=NC2=C(C=C(C=C2)Cl)C(=[N+]1O)C3=CC=CC=C3)N.[Cl-]	GINCZJQEGDBNGJ-UHFFFAOYSA-N	Yes	NA	321.044	0
135546338	Rifalazil			C51H64N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)C	IXSVOCGZBUJEPI-UNWKNCNESA-N	No	3.3	940.447	0
135926587	moco (dioxyo)			C10H10MoN5O8PS2-2	C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].O=[Mo+2]=O	HDAJUGGARUFROU-JSUDGWJLSA-J	Yes	NA	520.876	-2
135565587	HLo 7 dimethanesulfonate			C17H23N5O10S2	CS(=O)(=O)[O-].CS(=O)(=O)[O-].C1=C[N+](=CC=C1C(=O)N)COC[N+]2=C(C=C(C=C2)C=NO)C=NO	XLJDHNWDIFYIHX-UHFFFAOYSA-N	Yes	NA	521.089	0
135565619	UNII-Q6418LHE3S			C19H25N5O8S2	CS(=O)(=O)C1=C(C=CC(=C1)C(=O)NC(=N)N)N2CCN(CC2)C(=O)C3=CC=CO3.CS(=O)(=O)O	CIZHNWRBNREPCL-UHFFFAOYSA-N	Yes	NA	515.114	0
135854130	Biotripyrrin-b		HMDB0003324	C25H27N3O6	CC1=C(C(=CC2=C(C(=C(N2)O)C)CCC(=O)O)NC1=CC3=NC(=O)C(=C3C)C=C)CCC(=O)O	PQMUUZGBMZBJSD-WRUJMICBSA-N	No	1.9	465.19	0
135504827	Fosfocreatinine	D07163		C4H8N3O4P	CN1CC(=O)NC1=NP(=O)(O)O	HIPLEPXPNLWKCQ-UHFFFAOYSA-N	No	-2.2	193.025	0
135935707	Methoxime			C13H14ClN4O2+	C1=C[N+](=CC=C1C=NO)C[N+]2=CC=C(C=C2)C=NO.[Cl-]	QOWOXBFFQOXPHM-UHFFFAOYSA-O	Yes	NA	293.081	1
135718447	AC1Q6QVS			C22H27N7O8	C1CN(CN2C1CNC3=C2C(=O)NC(=N3)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O.C(=O)O	KGYYNOVPYCBONW-IJDFPQMLSA-N	Yes	NA	517.192	0
135926594	(6R)-5,10-methenyltetrahydrofolate		HMDB0062623	C20H20N7O6-	C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	MEANFMOQMXYMCT-OLZOCXBDSA-M	No	-0.4	454.148	-1
135779803	165252-70-0			C7H14N4O3	CNC(=N[N+](=O)[O-])NCC1CCOC1	YKBZOVFACRVRJN-UHFFFAOYSA-N	No	0.1	202.107	0
135565888	UNII-2JIZ556BA3	C19999		C15H21N5O7S	CC1C(CC2CC(N=C3N2C1CN3)C(C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O	LHJPHMKIGRLKDR-VDPNAHCISA-N	No	-2.6	415.116	0
135538685	Carbovir			C11H13N5O2	C1C(C=CC1N2C=NC3=C2N=C(NC3=O)N)CO	XSSYCIGJYCVRRK-NKWVEPMBSA-N	No	-0.6	247.107	0
135515521	Balsalazide Disodium			C17H15N3Na2O6	C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O.[Na].[Na]	WLYZKTXOAMAVEO-UHFFFAOYSA-N	Yes	NA	403.076	0
135854980	dG-8-Abp			C22H22N6O4	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)N=C2C4=CC=C(C=C4)C5=CC=C(C=C5)N)CO)O	KHULLEQODFELEK-GVDBMIGSSA-N	No	0.8	434.17	0
135539580	NSC177391			C44H33N5O12S4	C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C=C4)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O.N	QEKRJYZSQDBWPY-UHFFFAOYSA-N	Yes	NA	951.101	0
135565898	UNII-DA6949EH4E			C32H30N6O5	C1=CC=NC(=C1)C(=N)NC2=CC(=C(C=C2)C3=CC=C(O3)C4=C(C=C(C=C4)NC(=N)C5=CC=CC=N5)OCCO)OCCO	PYJSGHOWEUZZNM-UHFFFAOYSA-N	No	3.3	578.228	0
135596602	AC1L4SCR			C25H42N9O18P2+	C1C=[N+](C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O.C(CCN)CC(C(=O)O)N	FJDUGHNRLCNUPP-WFKCAIJGSA-O	Yes	NA	818.212	1
135884959	62625-22-3			C20H15N4NaO6S	C1=CC=C(C=C1)C(=NNC2=C(C=CC(=C2)S(=O)(=O)[O-])O)N=NC3=CC=CC=C3C(=O)O.[Na+]	XBGLXASXFRESIN-UHFFFAOYSA-M	Yes	NA	462.061	0
135515431	2-Hydroxymethyl Olanzapine		HMDB0060987	C17H20N4OS	CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(S4)CO	FPDIERBPQFAFSI-UHFFFAOYSA-N	No	1.6	328.136	0
135742498	1207456-00-5			C19H14F2N6O	CN1C(=NC=N1)C2C(NC3=C4C2=NNC(=O)C4=CC(=C3)F)C5=CC=C(C=C5)F	HWGQMRYQVZSGDQ-HOTGVXAUSA-N	No	2.3	380.12	0
135564864	Fosaprepitant dimeglumine	D06597		C37H56F7N6O16P	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O	VRQHBYGYXDWZDL-OOZCZQCLSA-N	Yes	NA	1004.338	0
135804811	Urothion		HMDB0002377	C11H11N5O3S2	CSC1=C(SC2=C1N=C3C(=O)NC(=NC3=N2)N)C(CO)O	RPUOVNROVSNPBD-UHFFFAOYSA-N	No	-0.9	325.03	0
135804808	Allopurinol riboside			C10H12N4O5	C1=NN(C2=C1C(=O)NC=N2)C3C(C(C(O3)CO)O)O	KFQUAMTWOJHPEJ-QFNGTQGLSA-N	No	-2.3	268.081	0
135508734	2382-65-2			C19H25N8O12P	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=C(NC5=O)N)O)O)O	CTMZLDSMFCVUNX-VMIOUTBZSA-N	No	-5.7	588.133	0
135899467	Tegaserod maleate			C20H27N5O5	[H+].[H+].CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC.C(=CC(=O)[O-])C(=O)[O-]	CPDDZSSEAVLMRY-FEQFWAPWSA-N	Yes	NA	417.201	0
135779804	Clothianidin			C6H8ClN5O2S	CNC(=N[N+](=O)[O-])NCC1=CN=C(S1)Cl	PGOOBECODWQEAB-UHFFFAOYSA-N	No	1.3	249.009	0
135985126	Dovitinib dilactic acid			C27H33FN6O7	CC(C(=O)O)O.CC(C(=O)O)O.CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=C(C5=C(C=CC=C5F)NC4=O)N	XXLPVQZYQCGXOV-UHFFFAOYSA-N	Yes	NA	572.239	0
135529435	Clothianidin			C6H8ClN5O2S	CNC(=N[N+](=O)[O-])NCC1=CN=C(S1)Cl	PGOOBECODWQEAB-UHFFFAOYSA-N	No	1.3	249.009	0
135985123	Pyropheophorbide-a			C33H34N4O3	CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C	FDKRLXBXYZKWRZ-DYESRHJHSA-N	No	2.6	534.263	0
135580740	phenazo			C24H16N6O6	C1=CC(=CC=C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=CC=C(C=C4)O)[N+](=O)[O-])[N+](=O)[O-])O	IJNGMRAUFODTLK-UHFFFAOYSA-N	No	6	484.113	0
135524479	129982-32-7			C13H19N5O2	C1CCC(C(C1)CN2C=NC3=C2N=C(NC3=O)N)CO	NNUZPTLISFKQLP-UHFFFAOYSA-N	No	0.2	277.154	0
135565038	UNII-5712ZB110R			C55H70MgN4O6	CCC1=C2C=C3C(=C4C(=O)C(C(=C4[N-]3)C5=NC(=CC6=NC(=CC(=N2)C1=C[O-])C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)C.[Mg+2]	MSLKMRUEVOYOOZ-VBYMZDBQSA-L	Yes	NA	906.515	0
135871623	28631-66-5			C32H25N3Na2O9S3	CC1=C(C(=CC(=C1)C(=C2C=CC(=NC3=CC=C(C=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+]	XOSXWYQMOYSSKB-UHFFFAOYSA-L	Yes	NA	737.055	0
135506382	54364-02-2			C22H30ClN6O7PS	CCN(CC)CC.C1C2C(C(C(O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O	VBXBMDLLPWHHMH-ZBMQJGODSA-N	Yes	NA	588.132	0
135564711	UNII-0YK15S31J3			C29H33N9O12	C1=CC(=CC=C1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	WOLQREOUPKZMEX-BZSNNMDCSA-N	No	-2.6	699.225	0
135845003	Methyl Blue			C37H27N3Na2O9S3	C1=CC(=NC2=CC=C(C=C2)S(=O)(=O)O)C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)[O-])C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]	MCPLVIGCWWTHFH-UHFFFAOYSA-L	Yes	NA	799.07	0
135539427	Trimedoxime			C15H18N4O2+2	C1=C[N+](=CC=C1C=NO)CCC[N+]2=CC=C(C=C2)C=NO	LJYGXPCCGGSATE-UHFFFAOYSA-P	No	1.4	286.143	2
135659047	138230-21-4			C9H7NO4	C1=C2C=C(C(=CC2=NC1C(=O)O)O)O	FTKNNPWNZZDWLM-LURJTMIESA-N	No	-0.2	193.038	0
135618144	Octylguanidine sulfate			C9H23N3O4S	CCCCCCCC[NH2+]C(=[NH2+])N.[O-]S(=O)(=O)[O-]	WXDMRAWLKABMCM-UHFFFAOYSA-N	Yes	NA	269.141	0
135625342	5-Deaza-5,6,7,8-tetrahydrofolic acid			C20H24N6O6	C1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	XQZVRAWIARJOCJ-YGRLFVJLSA-N	No	-0.4	444.176	0
135884484	2'-deoxyguanosine 5'-monophosphate			C10H13N5O7P-	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)[O-])O	LTFMZDNNPPEQNG-KVQBGUIXSA-M	No	-3.1	346.055	-1
135503453	PAPA NONOate			C6H16N4O2	CCCN(CCCN)[N+](=NO)[O-]	QODRTFHTYGHQMT-UHFFFAOYSA-N	No	0.8	176.127	0
135596594	7-Methyl-2-deoxyguanosine			C11H16N5O4+	CN1C=[N+](C2=C1C(=O)NC(=N2)N)C3CC(C(O3)CO)O	OMQUVUUQUJTKDH-XVMARJQXSA-O	No	-1.6	282.12	1
135618559	4a-Hydroxy-5-methyltetrahydrofolic acid			C20H25N7O7	CN1C(CN=C2C1(C(=O)NC(=N2)N)O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	GJGYABXPRIKIEP-BTTAGBNVSA-N	No	-4.2	475.182	0
135618520	Polyriboinosinic-polydeoxycytidylic acid			C19H27N7O15P2	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	VHHVXQBTLZZWHD-HTUCEEOCSA-N	Yes	NA	655.104	0
135874855	Didp			C10H11N4O10P2-3	C1C(C(OC1N2C=NC3=C2N=CNC3=O)COP(=O)([O-])OP(=O)([O-])[O-])O	BKUSIKGSPSFQAC-RRKCRQDMSA-K	No	-4.2	408.995	-3
135565297	UNII-M5J57R7ZGZ			C11H11N5O3S2	CSC1=C(SC2=C1N=C3C(=O)NC(=NC3=N2)N)C(CO)O	RPUOVNROVSNPBD-GSVOUGTGSA-N	No	-0.9	325.03	0
135554424	CHEMBL414023			C13H7ClN4O2	C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)NC3=O	XEVZWKHGVYHGAM-UHFFFAOYSA-N	No	2.4	286.026	0
135566105	LIXAZINONE SULFATE	D04751		C21H32N4O8S	CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)N=C4NC(=O)CN4C3.O.OS(=O)(=O)O	IXJGUUXNDBSBPT-UHFFFAOYSA-N	Yes	NA	500.194	0
135526604	Rifametane	D02551		C44H60N4O12	CCN(CC)C(=NN=CC1=C(C2=C3C(=C(C4=C2C(=O)C(O4)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC1=C3O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C	MPNLXDYNHVIMAT-CDBKKNIDSA-N	No	5.4	836.421	0
135979919	SR-46349			C19H21FN2O2	CN(C)CCON=C(C=CC1=CC=C(C=C1)O)C2=CC=CC=C2F	VAIOZOCLKVMIMN-ALSNLXBXSA-N	No	4.1	328.159	0
135503978	PAPA NONOate			C6H16N4O2	CCCN(CCCN)[N+](=NO)[O-]	QODRTFHTYGHQMT-NTMALXAHSA-N	No	0.8	176.127	0
135857569	Biotripyrrin-b			C25H27N3O6	CC1=C(C(=CC2=C(C(=C(N2)O)C)CCC(=O)O)NC1=CC3=NC(=O)C(=C3C)C=C)CCC(=O)O	PQMUUZGBMZBJSD-UHFFFAOYSA-N	No	1.9	465.19	0
135625254	cGpGp			C20H24N10O14P2	C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C6N=C(NC7=O)N)O)OP(=O)(O1)O)O	PKFDLKSEZWEFGL-WQKDRPCASA-N	No	-6.8	690.095	0
135625231	Dcmp-d-guanosine			C19H25N8O10P	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O	OBCJQWSXSLYWHI-ZVSJHMINSA-N	No	-4.6	556.143	0
135618606	Poly(2'-chloro-2'-deoxyinosinic acid).polycytidylic acid			C19H26ClN7O15P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)Cl)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	DEFBTQWPUYKYEK-ZLOOHWKQSA-N	Yes	NA	689.065	0
135625285	Inosine 5'-methyl monophosphate			C11H15N4O8P	COP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CNC3=O)O)O	NZCHVHYLLLDWIS-YNJARDAQSA-N	No	-2.4	362.063	0
135529042	rwj-333441			C19H20N8O5S4	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=NSC(=N3)N)C(=O)O)SC4=C(N=CC=C4)CSCCN	SCSMAWFISUMSTO-ZTJYIHJESA-N	No	-1.4	568.044	0
135625341	CB-3988			C26H23F3N4O6	CC1=NC2=C(C=C(C=C2)CN(CC#C)C3=CC(=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)C(F)(F)F)C(=O)N1	QVJDQRGWHLSUHB-NRFANRHFSA-N	No	2.1	544.157	0
135975112	SCHEMBL4237689			C24H22FN5O2	CC1=CC=CC=C1N2C(=O)C=CC(=N2)C3=C4NCC(CN4N=C3C5=CC=C(C=C5)F)CO	LYHNSWOZRDSWLX-UHFFFAOYSA-N	No	3	431.176	0
135920962	CCRIS 3549			C11H19ClN4O4	CC(C)(CCOCN1C=C[N+](=C1C=NO)C)[N+](=O)[O-].[Cl-]	FDHZARRHQMDOFR-UHFFFAOYSA-N	Yes	NA	306.109	0
135715174	Salicylidene benzhydrazide			C14H12N2O2	C1=CC=C(C=C1)C(=O)NN=CC2=CC=CC=C2O	WKIWEDKDZPIULI-GDNBJRDFSA-N	No	2.2	240.09	0
135618616	Poly d(I-C)			C19H27N7O14P2	C1C(OC(C1O)N2C=CC(=NC2=O)N)COP(=O)(O)O.C1C(C(OC1N2C=NC3=C2N=CNC3=O)COP(=O)(O)O)O	BVDOFOVLSRVUDR-UJWAFZRWSA-N	Yes	NA	639.109	0
9870847	D-Val-Leu-Arg-PNA			C23H38N8O5	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(C(C)C)N	ZNKZJCICBFSACN-UHFFFAOYSA-N	No	1	506.297	0
122333	Val-Leu-Arg-p-nitroanilide			C23H38N8O5	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(C(C)C)N	ZNKZJCICBFSACN-GBESFXJTSA-N	No	1	506.297	0
10287634	n6,2'-o-dibutyryladenosine			C18H25N5O6	CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)OC(=O)CCC	ZBBWXZUXALNRJD-YVLZZHOMSA-N	No	0.5	407.18	0
3468283	3,4,5-trimethoxybenzoate			C10H11O5-	COC1=CC(=CC(=C1OC)OC)C(=O)[O-]	SJSOFNCYXJUNBT-UHFFFAOYSA-M	No	2	211.061	-1
89976	7-Ethyltheophylline			C9H12N4O2	CCN1C=NC2=C1C(=O)N(C(=O)N2C)C	RPOQNHMXOPWCEK-UHFFFAOYSA-N	No	-0.2	208.096	0
105108	Zidovudine glucuronide		HMDB0060752	C16H21N5O10	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC3C(C(C(C(O3)C(=O)O)O)O)O)N=[N+]=[N-]	NFXAJWJJNLWLOV-OTQDERTISA-N	No	-1.3	443.129	0
3336	fendiline	D07185		C23H25N	CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3	NMKSAYKQLCHXDK-UHFFFAOYSA-N	No	5.5	315.199	0
2457	BU 224			C12H11N3	C1CN=C(N1)C2=NC3=CC=CC=C3C=C2	OSUVWJGCKQEMHK-UHFFFAOYSA-N	No	1.5	197.095	0
253877	POTASSIUM BROMIDE	"C13198;D01731"		BrK	[K+].[Br-]	IOLCXVTUBQKXJR-UHFFFAOYSA-M	Yes	NA	117.882	0
23663992	CERIVASTATIN SODIUM	D00889		C26H33FNNaO5	CC(C)C1=C(C(=C(C(=N1)C(C)C)C=CC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)COC.[Na+]	GPUADMRJQVPIAS-QCVDVZFFSA-M	Yes	NA	481.224	0
13144	calcium lactate			C6H10CaO6	CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]	MKJXYGKVIBWPFZ-UHFFFAOYSA-L	Yes	NA	218.01	0
102164141	P75-TNFR			C53H85N15O15S	CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CNC(=O)C4CCCN4C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CO)N	OBZYONLAUDAWOL-CUSJMBARSA-N	No	-4.8	1203.607	0
450	1,3,5(10)-Estratriene-3,17 beta-diol			C18H24O2	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	VOXZDWNPVJITMN-UHFFFAOYSA-N	No	4	272.178	0
5282360	4-HYDROXYESTRADIOL	C14209		C18H24O3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4O)O	QOZFCKXEVSGWGS-ZHIYBZGJSA-N	No	3.7	288.173	0
102031	2-Methoxyestriol			C19H26O4	CC12CCC3C(C1CC(C2O)O)CCC4=CC(=C(C=C34)OC)O	PEXPJFWTSZLEAQ-YSYMNNNUSA-N	No	2.4	318.183	0
5325	sulfamerazine	D02435	HMDB0015521	C11H12N4O2S	CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N	QPPBRPIAZZHUNT-UHFFFAOYSA-N	No	0.1	264.068	0
9417	Opipramol	D08297		C23H29N3O	C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO	YNZFUWZUGRBMHL-UHFFFAOYSA-N	No	3.6	363.231	0
71587	Opipramol dihydrochloride	D01477		C23H31Cl2N3O	C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO.Cl.Cl	DLTOEESOSYKJBK-UHFFFAOYSA-N	Yes	NA	435.184	0
85823160	Deshydroxyethyl opipramol			C21H25N3	C1CN(CCN1)CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42	KDUIIIUHZIHOHE-UHFFFAOYSA-N	No	3.8	319.205	0
4908	PRIMAQUINE	"C07627;D08420"	HMDB0015219	C15H21N3O	CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2	INDBQLZJXZLFIT-UHFFFAOYSA-N	No	2.2	259.168	0
127542	77229-68-6			C15H18N2O3	CC(CCC(=O)O)NC1=C2C(=CC(=C1)OC)C=CC=N2	KIMKJIXTIWKABF-UHFFFAOYSA-N	No	2.4	274.132	0
157027	N-Acetylprimaquine			C17H23N3O2	CC(CCCNC(=O)C)NC1=C2C(=CC(=C1)OC)C=CC=N2	YVURERLGLAYCCQ-UHFFFAOYSA-N	No	2.6	301.179	0
11778154	4-Hydroxyprimaquine			C15H21N3O2	CC(CCCN)NC1=C2C(=CC(=C1)OC)C(=O)C=CN2	ZMOCIZDQPJEEBG-UHFFFAOYSA-N	No	1.7	275.163	0
135516690	5-Hydroxyprimaquine			C15H21N3O2	CC(CCCN)NC1=CC(=C(C2=C1N=CC=C2)O)OC	DCIFAKQLYKKQAG-UHFFFAOYSA-N	No	2	275.163	0
129651602	acetonitrile-phosphate			C2NO4P	C(#N)C12OP(=O)(O1)O2	GSQXYEKQGVNCDW-UHFFFAOYSA-N	No	-1.1	132.956	0
6379	TETRAMETHYLAMMONIUM CHLORIDE	C11335		C4H12ClN	C[N+](C)(C)C.[Cl-]	OKIZCWYLBDKLSU-UHFFFAOYSA-M	Yes	NA	109.066	0
87235	phenyl glucuronide		HMDB0060014	C12H14O7	C1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O	WVHAUDNUGBNUDZ-GOVZDWNOSA-N	No	0	270.074	0
8148	DIBUTYLAMINE			C8H19N	CCCCNCCCC	JQVDAXLFBXTEQA-UHFFFAOYSA-N	No	2.8	129.152	0
74484	2,3,4,5,6-Pentafluorobenzyl bromide			C7H2BrF5	C(C1=C(C(=C(C(=C1F)F)F)F)F)Br	XDEPVFFKOVDUNO-UHFFFAOYSA-N	No	3	259.926	0
8755	139-08-2	D08223		C23H42ClN	CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]	OCBHHZMJRVXXQK-UHFFFAOYSA-M	Yes	NA	367.301	0
24203	7558-79-4	C13558		HNa2O4P	OP(=O)([O-])[O-].[Na+].[Na+]	BNIILDVGGAEEIG-UHFFFAOYSA-L	Yes	NA	141.941	0
637511	cinnamaldehyde	C00903	"HMDB0003441;HMDB0032072"	C9H8O	C1=CC=C(C=C1)C=CC=O	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	No	1.9	132.058	0
135397770	Hydrogenated egg phosphatidylcholine			C42H86NO7P	CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	VESAHOXANHKSFR-VQJSHJPSSA-N	No	14.9	747.614	0
1780	ETYA			C20H24O2	CCCCCC#CCC#CCC#CCC#CCCCC(=O)O	MGLDCXPLYOWQRP-UHFFFAOYSA-N	No	5.3	296.178	0
16132331	73032-94-7			C137H207N41O39S3	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C7CCCN7C(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)N)C(=O)O)CO)C(C)O)CC8=CC=CC=C8)O	GGYTXJNZMFRSLX-UHFFFAOYSA-N	No	-15.2	3147.467	0
54677971	tenoxicam	D01767	HMDB0014612	C13H11N3O4S2	CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3	LZNWYQJJBLGYLT-UHFFFAOYSA-N	No	1.1	337.019	0
2431	Bretylium	C06855	HMDB0015289	C11H17BrN+	CC[N+](C)(C)CC1=CC=CC=C1Br	AAQOQKQBGPPFNS-UHFFFAOYSA-N	No	2.8	242.054	1
134551	Ergocryptine	C07545		C32H41N5O5	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	YDOTUXAWKBPQJW-NSLWYYNWSA-N	No	2.7	575.311	0
107981	parinaric acids			C18H28O2	CCC=CC=CC=CC=CCCCCCCCC(=O)O	IJTNSXPMYKJZPR-UHFFFAOYSA-N	No	5.9	276.209	0
6433873	Docosahexaenoic acids			C22H32O2	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O	MBMBGCFOFBJSGT-CHRIZAQASA-N	No	6.2	328.24	0
3007855	Zinkchlorid			Cl2Zn	[Cl-].[Cl-].[Zn+2]	JIAARYAFYJHUJI-UHFFFAOYSA-L	Yes	NA	133.867	0
162282	Polylysine			C6H12N2O	C(CCN)C[CH]C(=O)[NH]	UQZYZMYDYYHDKE-UHFFFAOYSA-N	No	-1.3	128.095	0
129630245	methionine glutamate			C10H18N2O6S	CSCCC(C(=O)OOC(=O)C(CCC(=O)O)N)N	SMQAUVNNWONFCH-ULUSZKPHSA-N	No	-3	294.089	0
22648775	glutamine lysine			C11H24N4O5	C(CCN)CC(C(=O)O)N.C(CC(=O)N)C(C(=O)O)N	OPPDZGGNDGEPAW-UHFFFAOYSA-N	Yes	NA	292.175	0
5927	Atropine sulfate			C34H48N2O10S	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.OS(=O)(=O)O	HOBWAPHTEJGALG-UHFFFAOYSA-N	Yes	NA	676.303	0
108143	Tamibarotene	"C12864;D01418"	HMDB0015605	C22H25NO3	CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C	MUTNCGKQJGXKEM-UHFFFAOYSA-N	No	5.4	351.183	0
5460723	aminomethanone			CH2NO	[C](=O)N	KKFDJZZADQONDE-UHFFFAOYSA-N	No	-0.5	44.014	0
11146968	Plasmenylcholine			C40H81NO7P+	CCCCCCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C	PEWXKAOBUSBJLD-MCBGMKGZSA-O	No	14.1	718.575	1
8343	Bis(2-ethylhexyl) phthalate	C03690		C24H38O4	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC	BJQHLKABXJIVAM-UHFFFAOYSA-N	No	7.4	390.277	0
1639	3-amino-1,2,4-triazole	C11261		C2H4N4	C1=NNC(=N1)N	KLSJWNVTNUYHDU-UHFFFAOYSA-N	No	-0.4	84.044	0
9255	OXAZOLE			C3H3NO	C1=COC=N1	ZCQWOFVYLHDMMC-UHFFFAOYSA-N	No	0.1	69.021	0
9802794	Hoe 402			C17H18ClF3N6O2	CC1(CN(C(=O)N1)C2=NC=C(C(=N2)N)C(=O)NC3=CC=CC(=C3)C(F)(F)F)C.Cl	MXNQOXJLUJUCGE-UHFFFAOYSA-N	Yes	NA	430.113	0
12305647	cis-beta-Carotene			C40H56	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C	OENHQHLEOONYIE-XADKVURNSA-N	No	13.5	536.438	0
15793	OCTADECYLAMINE		HMDB0029586	C18H39N	CCCCCCCCCCCCCCCCCCN	REYJJPSVUYRZGE-UHFFFAOYSA-N	No	8.5	269.308	0
3051	diethyl pyrocarbonate	C11592	HMDB0032873	C6H10O5	CCOC(=O)OC(=O)OCC	FFYPMLJYZAEMQB-UHFFFAOYSA-N	No	1.4	162.053	0
153747	Dicarbonic acid			C2H2O5	C(=O)(O)OC(=O)O	ZFTFAPZRGNKQPU-UHFFFAOYSA-N	No	0.1	105.99	0
5486709	Cobinamide dihydrate			C48H72CoN11O8+2	CC1=C2C(C(C([N-]2)C3(C(C(C(=N3)C(=C4C(C(C(=N4)C=C5C(C(C1=N5)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NCC(C)O.[Co+3]	FEESAGIUMZGLMF-UHFFFAOYSA-M	Yes	NA	989.49	2
443495	SODIUM ARSENITE	C11906		AsNaO2	[O-][As]=O.[Na+]	PTLRDCMBXHILCL-UHFFFAOYSA-M	Yes	NA	129.901	0
65957	Pazufloxacin	D01153		C16H15FN2O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2C4(CC4)N)F)C(=O)O	XAGMUUZPGZWTRP-ZETCQYMHSA-N	No	-0.8	318.102	0
6400678	Cefmatilen			C15H14N8O5S4	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O)SCSC4=NNN=C4	UEQVTKSAEXANEZ-YCRCPZNHSA-N	No	1.3	513.997	0
11980951	Rhubarb			C61H50O30	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O.C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O	PHGJPSLONJXPGH-UHFFFAOYSA-N	Yes	NA	1262.239	0
124266	2-amino-4-hydroxy-3-methyl-4H-imidazol-5-one			C4H7N3O2	CN1C(C(=O)N=C1N)O	SMQPRZPBBUJEGU-UHFFFAOYSA-N	No	-1.7	129.054	0
12699	N-Methyl-N-nitrosourea	C14595		C2H5N3O2	CN(C(=O)N)N=O	ZRKWMRDKSOPRRS-UHFFFAOYSA-N	No	0	103.038	0
29131	Chromium(VI)	C19161		Cr+6	[Cr+6]	JOPOVCBBYLSVDA-UHFFFAOYSA-N	No	NA	51.941	6
100450	MS 3		HMDB0036557	C21H24O7	CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)CO)CO)O)CC=C(C)C)O)O	WTZUCTQSBSDSRG-UHFFFAOYSA-N	No	3.9	388.152	0
16682983	p-Aminophenylmercuric acetate			C8H9HgNO2	CC(=O)O[Hg]C1=CC=C(C=C1)N	RXSUFCOOZSGWSW-UHFFFAOYSA-M	No	NA	353.034	0
7244	2-BROMOPHENOL	C14841	HMDB0032059	C6H5BrO	C1=CC=C(C(=C1)O)Br	VADKRMSMGWJZCF-UHFFFAOYSA-N	No	2.4	171.952	0
8272	Bromophenol blue			C19H10Br4O5S	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br	UDSAIICHUKSCKT-UHFFFAOYSA-N	No	5.8	669.694	0
65119	3'-Deoxythymidine			C10H14N2O4	CC1=CN(C(=O)NC1=O)C2CCC(O2)CO	XKKCQTLDIPIRQD-JGVFFNPUSA-N	No	-1.7	226.095	0
72052	Sprodiamide	D05913		C16H26DyN5O8	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Dy+3]	ABWHOEHSTSEVRD-UHFFFAOYSA-K	Yes	NA	580.107	0
495345	Peregrine			C26H41NO6	CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)OC)OC(=O)C)OC)C	FWZLYKYJQSQEPN-UHFFFAOYSA-N	No	1.7	463.293	0
14797	POTASSIUM HYDROXIDE	"C12568;D01168"		HKO	[OH-].[K+]	KWYUFKZDYYNOTN-UHFFFAOYSA-M	Yes	NA	55.966	0
22267	Levomethadone	D08121		C21H27NO	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	USSIQXCVUWKGNF-QGZVFWFLSA-N	No	3.9	309.209	0
2727	chlorpropamide	D00271	HMDB0014810	C10H13ClN2O3S	CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl	RKWGIWYCVPQPMF-UHFFFAOYSA-N	No	2.3	276.034	0
129672994	glucose aspartate			C10H15NO10	C1C(C(=O)OC2(C(C(C(C(O2)CO)O)O)(OC1=O)O)O)N	RZTRGWJVDVMYLZ-KBNCVMCFSA-N	No	-4.1	309.07	0
25572	ANCYMIDOL	C18774		C15H16N2O2	COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O	HUTDUHSNJYTCAR-UHFFFAOYSA-N	No	1.6	256.121	0
50909810	Lewis x			C32H55NO25	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(OC(C4O)OC5C(OC(C(C5O)O)O)CO)CO)O)NC(=O)C)O)O)O	CMQZRJBJDCVIEY-JEOLMMCMSA-N	No	-9.6	853.306	0
11828886	sialyl Lewis x antigen			C31H52N2O23	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O	NIGUVXFURDGQKZ-KRAHZTDDSA-N	No	-8.3	820.296	0
197149	Iron(III)-edta			C10H12FeN2O8-	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Fe+3]	UOMQUZPKALKDCA-UHFFFAOYSA-J	Yes	NA	343.994	-1
123807	2-Chloro-N6-cyclopentyladenosine			C15H20ClN5O4	C1CCC(C1)NC2=NC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)Cl	XSMYYYQVWPZWIZ-IDTAVKCVSA-N	No	1.8	369.12	0
164437	HE-NECA			C18H24N6O4	CCCCC#CC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)C(=O)NCC)O)O	FDEACFAXFCKCHZ-MOROJQBDSA-N	No	0.8	388.186	0
14257662	FELYPRESSIN			C46H65N13O11S2	C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N	SFKQVVDKFKYTNA-DZCXQCEKSA-N	No	-3.5	1039.437	0
12604	Carbocromen	D07619		C20H27NO5	CCN(CC)CCC1=C(C2=C(C=C(C=C2)OCC(=O)OCC)OC1=O)C	KLOIYEQEVSIOOO-UHFFFAOYSA-N	No	3.1	361.189	0
9911821	Medicaina			C27H42N4O2	CCCNC(C)C(=O)NC1=CC=CC=C1C.CCN(CC)CC(=O)NC1=C(C=CC=C1C)C	WZSPWMATVLBWRS-UHFFFAOYSA-N	Yes	NA	454.331	0
1676	ENPROFYLLINE	D04006	HMDB0014962	C8H10N4O2	CCCN1C2=C(C(=O)NC1=O)NC=N2	SIQPXVQCUCHWDI-UHFFFAOYSA-N	No	0.3	194.08	0
5359464	Thallium			Tl	[Tl]	BKVIYDNLLOSFOA-UHFFFAOYSA-N	No	NA	204.974	0
10789	Tropolone	C15474		C7H6O2	C1=CC=C(C(=O)C=C1)O	MDYOLVRUBBJPFM-UHFFFAOYSA-N	No	0.5	122.037	0
9566174	STAT5-IN-1			C16H11N3O3	C1=CC=C2C(=C1)C(=O)C(=CO2)C=NNC(=O)C3=CN=CC=C3	DAVIKTBRCQWOGT-GIJQJNRQSA-N	No	1.6	293.08	0
10193044	CHEMBL428429			C19H23N3	CN1C(=NN=C1C23CC4CC(C2)CC(C4)C3)C5=CC=CC=C5	SPLKSRDVCTUAGF-UHFFFAOYSA-N	No	4	293.189	0
123775	changrolin			C24H29N5O	C1CCN(C1)CC2=CC(=CC(=C2O)CN3CCCC3)NC4=NC=NC5=CC=CC=C54	ADFVBEOHHMMWBZ-UHFFFAOYSA-N	No	4.3	403.237	0
119373	Elacridar			C34H33N3O5	COC1=CC=CC2=C1NC3=C(C2=O)C=CC=C3C(=O)NC4=CC=C(C=C4)CCN5CCC6=CC(=C(C=C6C5)OC)OC	OSFCMRGOZNQUSW-UHFFFAOYSA-N	No	5.6	563.242	0
135408877	neopterin		HMDB0000845	C9H11N5O4	C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(CO)O)O	BMQYVXCPAOLZOK-UHFFFAOYSA-N	No	-3.5	253.081	0
1043	PTERIDINE	C07581		C6H4N4	C1=CN=C2C(=N1)C=NC=N2	CPNGPNLZQNNVQM-UHFFFAOYSA-N	No	-0.6	132.044	0
3089902	Sivifene	D09380		C19H14N4O6	C1=CC(=CC=C1C(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C3=CC=C(C=C3)O)O	YOQPCWIXYUNEET-UHFFFAOYSA-N	No	5.7	394.091	0
91677	Fluorochloridone	C11100		C12H10Cl2F3NO	C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl	OQZCSNDVOWYALR-UHFFFAOYSA-N	No	3.4	311.009	0
12835	5-Methoxytryptophol		HMDB0001896	C11H13NO2	COC1=CC2=C(C=C1)NC=C2CCO	QLWKTGDEPLRFAT-UHFFFAOYSA-N	No	0.8	191.095	0
4694097	Methyl sulfate			CH3O4S-	COS(=O)(=O)[O-]	JZMJDSHXVKJFKW-UHFFFAOYSA-M	No	-0.9	110.975	-1
135565823	UNII-H849Q7B10B			C87H126N8O46S6	CCC(C)C(=O)OC(C)C1(C(OC(CC1OC)OC2C(C(OC(C2OC(=O)C(C(C)SCC(C(=O)O)NC(=O)C)NC(=S)SCC(C(=O)O)NC(=O)C)COC(=O)C)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)C)O.CC1C(C(CC(O1)OC2C(C(OC(C2OC(=O)C(C(C)SCC(C(=O)O)NC(=O)C)NC(=S)SCC(C(=O)O)NC(=O)C)COC(=O)C)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)OC)(C(C)OC(=O)C(C)C)O	VSHJMNNDPYEUOT-USZMIHBMSA-N	Yes	NA	2210.609	0
135949087	6-AMIDINO-2-NAPHTHOL HYDROCHLORIDE			C11H11ClN2O	C1=CC2=C(C=CC(=C2)O)C=C1C(=N)N.Cl	KBWZRPUJAXDYOP-UHFFFAOYSA-N	Yes	NA	222.056	0
135837470	SCHEMBL1637574			C18H14N2O3	C1=CC=C2C(=C1)C=CC(=C2C=NNC(=O)C3=CC=CC=C3O)O	ZZSJOLDICPVVAV-ODLFYWEKSA-N	No	3.9	306.1	0
135659062	BIX 02189			C27H28N4O2	CN(C)CC1=CC(=CC=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)N(C)C)O	ZGXOBLVQIVXKEB-UHFFFAOYSA-N	No	4.5	440.221	0
135596619	130281-89-9			C23H23N5O10P2	C1C(C(OC1N2C3=C(C(=O)NC=N3)N=C2NC4=CC5=C(C=C4)C6=CC=CC=C6C5)COP(=O)(O)O)OP(=O)(O)O	IMZHXGYONDJUMP-IPMKNSEASA-N	No	-0.4	591.092	0
135529112	PTEROPTERIN		HMDB0001902	C29H33N9O12	C1=CC(=CC=C1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	WOLQREOUPKZMEX-UHFFFAOYSA-N	No	-2.6	699.225	0
135659058	Olanzapine-fluoxetine combination			C34H39ClF3N5OS	CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C.CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl	NEXXMCBZLDDQNK-UHFFFAOYSA-N	Yes	NA	657.252	0
135539784	MLS002703035			C27H31ClN2O9	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=N)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O.Cl	KVTVLWOKIDKIQL-LAFLKOLFSA-N	Yes	NA	562.172	0
135778447	Pyropheophorbide-a			C33H34N4O3	CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C	FDKRLXBXYZKWRZ-PBVYKCSPSA-N	No	2.6	534.263	0
135764965	Skf L-190144			C21H23N3O11	CC(=NC1=CC(=CC(=C1)NC(=O)C(CO)O)NC(=O)C(CO)O)C2=C(C(=C(OC2=O)O)C(=O)C)O	PQKOPVXLNWJTAT-KBPBESRZSA-N	No	-1.5	493.133	0
135783069	Hhmbgt			C10H18N5O12P3	C1=NC2=C(N1CC(CCOP(=O)(OP(=O)(O)O)OP(=O)(O)O)CO)N=C(NC2=O)N	LULDFWDKTKFRNX-UHFFFAOYSA-N	No	-5.2	493.016	0
135518056	HMIC			C6H10N6O2	CN(CO)N=NC1=C(NC=N1)C(=O)N	UGVTYCQVZPDYRZ-ZHACJKMWSA-N	No	-1.1	198.087	0
135564593	Pyridine-2-aldoxime			C6H6N2O	C1=CC=NC(=C1)C=NO	MTFJSAGADRTKCI-YVMONPNESA-N	No	0.7	122.048	0
135612787	5-Methyldihydrofolate		HMDB0006486	C20H23N7O6	CN1C(=CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	VWNDXSYYCICZGD-ZDUSSCGKSA-N	No	-0.8	457.171	0
135515384	SCHEMBL8836433			C17H15FN4	C1CNC2=C(C(=NN2C1)C3=CC=C(C=C3)F)C4=CC=NC=C4	AYVLOKIUFIJAPT-UHFFFAOYSA-N	No	2.9	294.128	0
136136186	SCHEMBL50558			C20H23N7O6	C=C(CC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2)C(=O)NC(=N3)N)C(=O)O	GFKCZHFKMGKIAQ-UHFFFAOYSA-N	No	-0.1	457.171	0
136099022	SCHEMBL84485			C34H29N9O4	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3N=C(NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)N6N=CNN6C7=CC=CC=C7	UTPSOWVROXLFSW-UHFFFAOYSA-N	No	11.9	627.234	0
136146262	SCHEMBL20375021			C9H13N5O3	CC(C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N)O	HKCYZTKHPLJZDR-SYPWQXSBSA-N	No	-1.6	239.102	0
136123990	SCHEMBL8350			C20H23N7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	VVIAGPKUTFNRDU-CHWSQXEVSA-N	No	-1.2	473.166	0
136126081	SCHEMBL133543			C20H25N7O6	COC(=O)CCC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2)C(=O)NC(=N3)N	TZBGSHAFWLGWBO-UHFFFAOYSA-N	No	-0.3	459.187	0
136025184	SCHEMBL50298			C20H25N7O6	CC(CC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2)C(=O)NC(=N3)N)C(=O)O	OSSQVWUXYUDQKW-UHFFFAOYSA-N	No	-0.1	459.187	0
136042627	NA			C9H13N5O4	C1C(NC2=C(N1)C(=O)NC(=N2)N)C(=O)C(CO)O	DETAILIKAPEDBP-SRBOSORUSA-N	No	-2.7	255.097	0
136400536	SCHEMBL1983921			C19H25N8O12P	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=C(NC5=O)N)O)O)O)O	OEZOLYYGFFTXNK-WYUKPPNSSA-N	No	-5.7	588.133	0
136003108	SCHEMBL37480			C9H15N5O3	CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O	FNKQXYHWGSIFBK-RVJQKOHUSA-N	No	-1.9	241.117	0
136026473	SCHEMBL165027			C10H14N5O8P	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N	RQFCJASXJCIDSX-VKJDSPIKSA-N	No	-3.5	363.058	0
136053412	SCHEMBL56019			C10H12BrN5O5	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2Br)O)O)O	ASUCSHXLTWZYBA-SWHFFLJSSA-N	No	-0.9	361.002	0
136085151	SCHEMBL40319			C20H21N7O6	CC(CC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N)C(=O)O	UQMYWLLNWKPRLB-UHFFFAOYSA-N	No	-0.5	455.155	0
136195579	SCHEMBL3815632			C17H17N5O6S	C1=CC(=CC=C1CSCC2C(C(C(O2)N3C=NC4=C3N=CNC4=O)O)O)[N+](=O)[O-]	SUFGOXZGWHBELN-LSCFUAHRSA-N	No	0.8	419.09	0
136173064	N-[3-[1-hydroxy-4-isopentyl-4-(methoxysulfinylamino)-3-oxo-2-naphthyl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide			C24H28N4O8S3	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NS(=O)OC	JVIUHJYYMRJFGG-UHFFFAOYSA-N	No	2.5	596.107	0
136026456	SCHEMBL161318			C10H13N4O8P	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O	GRSZFWQUAKGDAV-DGPXGRDGSA-N	No	-3	348.047	0
136195468	benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]-3-methyl-pentanoate			C34H39N6O9P	CCC(C)C(C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)(C)O)O)OC5=CC=CC6=CC=CC=C65	VECJMGGWJLNWQY-BYBQOOKXSA-N	No	2.8	706.252	0
136365116	SCHEMBL5136222			C17H19N2O2+	CC(=O)[N+](C)(C)C1=C(C2=C3C=CC=CC3CN=C2C=C1)O	KOICZOBTWYXQNK-UHFFFAOYSA-O	No	1	283.145	1
136036653	CHEMBL259573			C18H23N3O4	CCOC1=CC=CC=C1CNC(=O)C2=C(C(=O)NC(=N2)C(C)(C)C)O	BKHJHHIIMXQCTK-UHFFFAOYSA-N	No	2.4	345.169	0
136121739	7-hydroxypropylguanine			C8H11N5O2	C1=NC2=C(N1CCCO)C(=O)NC(=N2)N	ZXQLCYBGQKPABN-UHFFFAOYSA-N	No	-1.5	209.091	0
136053443	SCHEMBL163282			C10H15N4O14P3	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O	HAEJPQIATWHALX-DGPXGRDGSA-N	No	-5.1	507.98	0
136168436	SCHEMBL442294			C10H13N5O5	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COO)O	IPLSMNNFJNIGJX-KVQBGUIXSA-N	No	-1.8	283.092	0
136053577	SCHEMBL79000			C9H8N8O2	C1=CN(C(=O)N=C1N)N2C=NC3=C2N=C(NC3=O)N	FFMROWBJOLWUHL-UHFFFAOYSA-N	No	-2.2	260.077	0
136332943	SCHEMBL1270380			C18H25NO7S	CC1(CSC(=N1)C2=C(C(=CC=C2)OCCOCCOCCOC)O)C(=O)O	AWHIMFSHNAAMBM-UHFFFAOYSA-N	No	1.2	399.135	0
136136513	NA			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-DURFJNFUSA-N	No	4.7	846.442	0
136000195	SCHEMBL1288092			C17H13Cl2FN4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=CC=CC=C4Cl	LWLDLZPALRVJPC-UHFFFAOYSA-N	No	5	362.05	0
136195578	NA			C10H17N6O13P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(N)OP(=O)(O)O)O)O)N=C(NC2=O)N	SUEZPELGZGGQHF-QCAWXUCHSA-N	No	-6	522.007	0
136029157	cid_5281600			C30H18O10	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=C6C(=CC(=CC6=O)O)O5)O)O)O	QYDURWHTEIUTEI-UHFFFAOYSA-N	No	4.4	538.09	0
136000209	SCHEMBL1288041			C21H14ClFN4	C1=CC=C2C=C(C=CC2=C1)C3=CC(N4C(=NC=N4)N3)C5=C(C=CC=C5Cl)F	DRNQSXOWPBGWFK-UHFFFAOYSA-N	No	5.7	376.089	0
136062366	AKOS027276351			C20H19N7O7	C1=CC(=CC=C1C(=O)NC(CC(C=O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	BXSMHJWCVDSDCT-UHFFFAOYSA-N	No	-1.3	469.135	0
136000202	SCHEMBL1287595			C16H13ClFN5	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=CC=CC=N4	WDPFDEYCTLVXDM-UHFFFAOYSA-N	No	3.3	329.084	0
136006897	8-Oxoguanosine			C10H13N5O6	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)O	FPGSEBKFEJEOSA-SWHFFLJSSA-N	No	-3.6	299.087	0
136149320	SCHEMBL3691503			C10H15N5O5	C1C(C(OC1N2C(NC3=C2N=C(NC3=O)N)O)CO)O	VVTJFTSEHTXHFV-NGOOLADNSA-N	No	-2	285.107	0
136110558	SCHEMBL7270783			C10H6N8O2	C1=NN(C2=C1C(=O)NC=N2)N3C4=C(C=N3)C(=O)NC=N4	HATIFLLSTQISDA-UHFFFAOYSA-N	No	-1.1	270.061	0
136058319	SCHEMBL214935			C8H12N5O2P	C1=NC2=C(N1CCOCP)N=C(NC2=O)N	VZPJDXGBDNISEM-UHFFFAOYSA-N	No	-1.6	241.073	0
136027451	SCHEMBL160199			C10H6N8O3	C1=NC2=C(C(=O)N1)N=CN2N3C=NC4=C3NC(=O)NC4=O	OLKDYGIEWAIFLG-UHFFFAOYSA-N	No	-1.2	286.056	0
136096189	SCHEMBL1109759			C18H17N6+	CC1=C(N=C(N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C	MNCPZDALLCUPOK-UHFFFAOYSA-N	No	5.6	317.151	1
136018137	SCHEMBL76055			C5H8N5O11P3	C1=NC2=C(N1OP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N	GHAYCUFRRAGDKH-UHFFFAOYSA-N	No	-4.5	406.943	0
136010311	SCHEMBL38407			C10H7N9O2	C1=NC2=C(C(=O)N1)N=CN2N3C=NC4=C3N=C(NC4=O)N	LQEIKDMSSQKWBE-UHFFFAOYSA-N	No	-1.5	285.072	0
136173062	N-[3-[1-hydroxy-4-isopentyl-3-oxo-4-(phenoxymethylamino)-2-naphthyl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide			C30H32N4O7S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCOC5=CC=CC=C5	NHPQGTZGNWDOTR-UHFFFAOYSA-N	No	3.9	624.171	0
136034475	LX2931			C9H15N3O5	CC(=NO)C1=NC=C(N1)C(C(C(CO)O)O)O	AMXVYJYMZLDINS-BWZBUEFSSA-N	No	-2.4	245.101	0
136203579	NA			C32H20N8O12S4	C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=C(C(=C(C(=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=NC8=C9C=CC=CC9=C(N8)N=C2N3)N6	QQZMLIVYZWXBKH-UHFFFAOYSA-N	No	2.2	836.008	0
136173061	N-[3-[1-hydroxy-4-isopentyl-4-[methoxy(methoxymethyl)amino]-3-oxo-2-naphthyl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide			C26H32N4O8S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)N(COC)OC	WEMRPBLUYXRAHQ-UHFFFAOYSA-N	No	2.6	592.166	0
136170747	NA			C25H22N4O8	CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C(C(=N)C3=O)OC)N)C4=C(C(=C(C=C4)OC)OC)O	BQZQKSOJYNWBLR-UHFFFAOYSA-N	No	1.7	506.144	0
136053441	SCHEMBL162915			C10H14N4O11P2	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O	JPXZQMKKFWMMGK-DGPXGRDGSA-N	No	-4	428.013	0
136125473	SCHEMBL663747			C5H6N5O5P	C1=NC2=C(N1OP(=O)(O)O)N=C(NC2=O)N	XHWMXSBQHMNDOX-UHFFFAOYSA-N	No	-2.4	247.011	0
136147923	carbamoylformamidoxime			C2H5N3O2	C(=NO)NC(=O)N	ILTVGYDBXVXBJW-UHFFFAOYSA-N	No	-1	103.038	0
136136478	NA			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-LFHNSPNKSA-N	No	4.9	822.405	0
136036650	CHEMBL262067			C19H20FN5O4	CC1=NOC(=N1)C2=C(C=CC(=C2)F)CNC(=O)C3=C(C(=O)NC(=N3)C(C)(C)C)O	SCQRGTPZCUVFLU-UHFFFAOYSA-N	No	2.4	401.15	0
136036648	CHEMBL259336			C17H20FN3O5S	CC(C)(C)C1=NC(=C(C(=O)N1)O)C(=O)NCC2=C(C=C(C=C2)F)S(=O)(=O)C	VUTLTMHYHCNBJO-UHFFFAOYSA-N	No	1.4	397.111	0
136107590	5'-nitroguanosine			C10H12N6O7	C1=NC2=C(N1C3C(C(C(O3)CO[N+](=O)[O-])O)O)N=C(NC2=O)N	AMDMSKWVGJHQKV-UUOKFMHZSA-N	No	-1.5	328.077	0
136005188	AC1O3S8G			C10H16N5O14P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N	XKMLYUALXHKNFT-BZKDHIKHSA-N	No	-5.7	522.991	0
136174278	SCHEMBL71078			C13H10N2O	C1=CC=C2C(=C1)C=C3C(=N2)C=CC(=C3O)N	OVACBJMHKNFFQJ-UHFFFAOYSA-N	No	2.5	210.079	0
136000206	SCHEMBL1288271			C17H11Cl2FN4	C1=CC(=CC(=C1)Cl)C2=CC(N3C(=NC=N3)N2)C4=C(C=CC=C4Cl)F	XHIYZOFSKZYPHO-UHFFFAOYSA-N	No	5.1	360.034	0
136209543	NA			C32H20N8O6S2	C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=C(C(=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)C(=NC8=C9C=CC=CC9=C(N8)N=C2N3)N6	CJCAEUZEEWCSHR-UHFFFAOYSA-N	No	4.7	676.095	0
136036655	CHEMBL259780			C16H18FN3O3	CC(C)(C)C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F	UJZVTGOPYAKBIB-UHFFFAOYSA-N	No	2.2	319.133	0
136000199	SCHEMBL1287653			C17H12Cl3FN4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=CC(=C(C=C4)Cl)Cl	DNCDNYLDIDXBJZ-UHFFFAOYSA-N	No	5.6	396.011	0
136070194	SCHEMBL973208			C14H10N2O2	C1=CC=C2C(=C1)C=C3C(=N2)C=CC(=C3O)C(=O)N	NIMRLAXQYDCTLU-UHFFFAOYSA-N	No	2.6	238.074	0
136160742	NA			C9H13N5O3	CC(C(=O)C1CNC2=C(N1)N=C(NC2=O)N)O	AJNQZPQMAJSYFL-UHFFFAOYSA-N	No	-1.6	239.102	0
136120826	tetrazinone			C2H2N4O	C1=NN=NNC1=O	WWDMZNMQLRYMPJ-UHFFFAOYSA-N	No	0	98.023	0
136000197	CHEMBL1814178			C23H18ClFN4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)C5=CC=CC=C5	JVJFBRNMJDNPSF-UHFFFAOYSA-N	No	6	404.12	0
136020864	SCHEMBL12509446			C14H12N6O2	C1=CC(=CC=C1C=O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	NZPQAGIEXSUAPZ-UHFFFAOYSA-N	No	-0.4	296.102	0
136019960	2'-C'MeG			C10H13N5O5	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N	NYHBQMYGNKIUIF-VKJDSPIKSA-N	No	-1.9	283.092	0
136458287	SCHEMBL6258667			C20H23N7O7	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=C(C=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)C=O	UFLULQNBHPYWEH-UHFFFAOYSA-N	No	-0.6	473.166	0
136074537	SCHEMBL523465			C10H7N9O	C1=C2C(=NC=N1)N(C=N2)N3C=NC4=C3N=C(NC4=O)N	WBQTXMQYHWZYMU-UHFFFAOYSA-N	No	-0.9	269.077	0
136128666	SCHEMBL313768			C10H13N5O5	C(C1C(C(C(O1)C2=NC3=C(N2)C(=O)NC(=N3)N)O)O)O	KAZAULXWPMJHBT-QQOIJDAESA-N	No	-2.9	283.092	0
136042702	NA			C10H17N6O13P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O)N=C(NC2=O)N	XDIOBMSHTWNKGZ-UUOKFMHZSA-N	No	-6	522.007	0
136000204	SCHEMBL1287989			C17H11ClF2N4	C1=CC(=C(C(=C1)F)C2C=C(NC3=NC=NN23)C4=CC=C(C=C4)Cl)F	VBMNVDDALBDOGF-UHFFFAOYSA-N	No	4.6	344.064	0
136059718	CHEMBL494322			C23H32N2O8	CC(C)C1=NNC(=C1C(=O)CC2=CC=C(C=C2)OC(C)C)OC3C(C(C(C(O3)CO)O)O)O	ZFTKJNMBOMHCDC-CKSGFJDPSA-N	No	1.6	464.216	0
136102540	4(3h)-pyrimidinone, 6-(1-piperazinyl)-			C8H12N4O	C1CN(CCN1)C2=CC(=O)NC=N2	QUGKXFORSQQHDI-UHFFFAOYSA-N	No	-1	180.101	0
136399869	SCHEMBL3970953			C10H13N5O6	C1=NC2=C(N1C3C(C(C(O3)COO)O)O)N=C(NC2=O)N	RJOCCROLUVZBIX-UUOKFMHZSA-N	No	-2.4	299.087	0
136036654	CHEMBL259779			C18H20N4O3	CC(C)(C)C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=CC3=C2NC=C3	ZUIYPJQQZGBVLU-UHFFFAOYSA-N	No	2.2	340.154	0
136400230	4-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,3-diol			C14H11NO3	CC1=CC2=C(C=C1)OC(=N2)C3=C(C=C(C=C3)O)O	INGIFMXDROYCIF-UHFFFAOYSA-N	No	3.1	241.074	0
136195467	Butan-2-yl (2S)-2-{[{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxy-4-methyltetrahydrofuran-2-yl]methoxy}(naphthalen-1-yloxy)phosphoryl]amino}propanoate			C28H35N6O9P	CCC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=NC3=C2N=C(NC3=O)N)(C)O)O)OC4=CC=CC5=CC=CC=C54	GZZZMKSJRJVDOW-SFJIFLFXSA-N	No	1.3	630.22	0
136026707	SCHEMBL80058			C10H15N5O11P2	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N	QGWNDRXFNXRZMB-BZKDHIKHSA-N	No	-4.6	443.024	0
136000201	SCHEMBL1287753			C17H12ClF3N4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=C(C=C(C=C4)F)F	ZDAMNCNRIQMBFG-UHFFFAOYSA-N	No	4.5	364.07	0
136000211	SCHEMBL1287980			C17H10Cl3FN4	C1=CC(=C(C(=C1)Cl)C2C=C(NC3=NC=NN23)C4=C(C=C(C=C4)Cl)Cl)F	IUYACRSVBXLNGK-UHFFFAOYSA-N	No	5.7	393.996	0
136000194	CHEMBL1814169			C17H14Cl2N4	C1C(NC2=NC=NN2C1C3=CC=CC=C3Cl)C4=CC=C(C=C4)Cl	BXFMHHGBXLNPTL-UHFFFAOYSA-N	No	4.9	344.06	0
136000203	SCHEMBL1287619			C17H15ClFN5O	COC1=NC=C(C=C1)C2CC(N3C(=NC=N3)N2)C4=C(C=CC=C4Cl)F	BYJUDJGGGMAIRI-UHFFFAOYSA-N	No	3.6	359.095	0
136036652	CHEMBL408076			C18H21FN4O4	CC(C)(C)C1=NC(=C(C(=O)N1)O)C(=O)NCC2=C(C=C(C=C2)F)C(=O)NC	KSIGQUIBZJBDJE-UHFFFAOYSA-N	No	1.4	376.155	0
136000196	SCHEMBL1288020			C17H13Cl2FN4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=CC(=CC=C4)Cl	AJCWHKAAYSQCIM-UHFFFAOYSA-N	No	5	362.05	0
136354537	SCHEMBL2267652			C28H37N7O6	CC1=C(C=CC(=C1C)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N)C(=O)N(C)C(C)(C(=O)OC)C(C)(C)C(C)(C)C(=O)O	FIIZXVQXEIBFMC-UHFFFAOYSA-N	No	2.1	567.281	0
136354563	SCHEMBL2275000			C15H21N5O5	C1CCC(C1)OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)O	XYBRWLXVUPYCSW-IDTAVKCVSA-N	No	-0.6	351.154	0
136025869	CHEMBL1829187			C14H10F3N5O2	C1=CC(=CC=C1C(=O)NN=CNC(=O)C2=NC=CN=C2)C(F)(F)F	MMGYCZAMSNCBLR-UHFFFAOYSA-N	No	1.5	337.079	0
136132833	NA			C10H14N4O10P2	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(O)O)OP(=O)(O)O)O	OBSAHAVVWIKEMR-KQYNXXCUSA-N	No	-4.3	412.019	0
136332950	amidino-2-phenylindole			C15H13N3	C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)C(=N)N	AZCFYVYIMZBLNF-UHFFFAOYSA-N	No	2.7	235.111	0
136000205	SCHEMBL1287494			C17H11Cl2FN4	C1=CC(=CC=C1C2=CC(N3C(=NC=N3)N2)C4=C(C=C(C=C4)F)Cl)Cl	KDQMZSJCFQGRAU-UHFFFAOYSA-N	No	5.1	360.034	0
136492056	NA			C28H41N7O6	CC1=C(C=CC(=C1C)NCC2CNC3=C(N2)C(=O)NC(=N3)N)C(=O)N(C)C(C)(C(=O)OC)C(C)(C)C(C)(C)C(=O)O	QXGQPONAFNZLGN-UHFFFAOYSA-N	No	2.6	571.312	0
136000191	SCHEMBL1288204			C17H13ClF2N4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3F)F)C4=CC=C(C=C4)Cl	HMZKMRJTAHQVIW-UHFFFAOYSA-N	No	4.4	346.08	0
136000198	SCHEMBL1287744			C21H16ClFN4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=CC5=CC=CC=C5C=C4	NEAYLPYLBYOEKV-UHFFFAOYSA-N	No	5.6	378.105	0
136000210	SCHEMBL1288062			C17H10Cl3FN4	C1=CC(=C(C(=C1)Cl)C2C=C(NC3=NC=NN23)C4=CC(=C(C=C4)Cl)Cl)F	FMCZWJJJBDRXAY-UHFFFAOYSA-N	No	5.7	393.996	0
136380052	SCHEMBL1606199			C13H12F4N2OS	CC(C1=CC=CC=C1F)N=C2NC(=O)C(S2)(C)C(F)(F)F	KNHNFKZUNFPPQE-UHFFFAOYSA-N	No	3.7	320.061	0
136024944	SCHEMBL8586383			C10H12ClN3S	CC(C)N=C1NC2=C(C=C(C=C2)Cl)SN1	ICWFDSMNGYPLNE-UHFFFAOYSA-N	No	2.5	241.044	0
136231064	N-[(E)-[(4-fluorobenzoyl)hydrazono]methyl]pyrazine-2-carboxamide			C13H10FN5O2	C1=CC(=CC=C1C(=O)NN=CNC(=O)C2=NC=CN=C2)F	GIGICOYGMFOXJG-UHFFFAOYSA-N	No	0.7	287.082	0
136041857	2,4-dibromophenazin-1-ol			C12H6Br2N2O	C1=CC=C2C(=C1)N=C3C(=CC(=C(C3=N2)O)Br)Br	POZISRIPABZVRC-UHFFFAOYSA-N	No	3.7	353.883	0
136000212	SCHEMBL1287988			C17H10ClF3N4	C1=CC(=C(C(=C1)Cl)C2C=C(NC3=NC=NN23)C4=C(C=C(C=C4)F)F)F	RCWJZRSEGPKRNS-UHFFFAOYSA-N	No	4.7	362.055	0
136203429	SCHEMBL120207			C5H8N6O	CN=NNC1=NC=C(N1)C(=O)N	SKOGEBGDHUHXLP-UHFFFAOYSA-N	No	0	168.076	0
136016632	NA			C14H14N6O3	C1CC(=NCC2=CN=C3C(=N2)C(=O)NC(=N3)N)C=CC1C(=O)O	VOKNZWOZJIITKP-UHFFFAOYSA-N	No	-1.3	314.113	0
136000193	SCHEMBL1287982			C17H13Cl2FN4	C1C(NC2=NC=NN2C1C3=C(C=C(C=C3)F)Cl)C4=CC=C(C=C4)Cl	WOPYGCGXARBGTL-UHFFFAOYSA-N	No	5	362.05	0
136026711	SCHEMBL298755			C10H12N4O5	C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	UGQMRVRMYYASKQ-DGPXGRDGSA-N	No	-1.3	268.081	0
136000200	SCHEMBL1287756			C17H12Cl3FN4	C1C(NC2=NC=NN2C1C3=C(C=CC=C3Cl)F)C4=C(C=C(C=C4)Cl)Cl	GUFYJDIXWJTGOF-UHFFFAOYSA-N	No	5.6	396.011	0
136173065	N-[3-[(4S)-4-(benzyloxyamino)-1-hydroxy-4-isopentyl-3-oxo-2-naphthyl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide			C30H32N4O7S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NOCC5=CC=CC=C5	BHDCPXAQKCKHIP-PMERELPUSA-N	No	3.6	624.171	0
136195469	2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]-2-methyl-propanoic acid			C25H29N6O9P	CC1(C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(NC(C)(C)C(=O)O)OC4=CC=CC5=CC=CC=C54)O)O	HPVWOAJLKNZPNK-TWFJNEQDSA-N	No	-0.2	588.173	0
136023233	SCHEMBL1547803			C20H25N7O6	CN(C(CCC(=O)O)C(=O)O)C(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2)C(=O)NC(=N3)N	LSWVIBWGGIFHHW-UHFFFAOYSA-N	No	-0.4	459.187	0
136065593	SCHEMBL1144993			C10H11ClN4O5	C1=NC2=C(C(=O)N1)N=C(N2C3C(C(C(O3)CO)O)O)Cl	ROPMUQKCJYNROP-VKJDSPIKSA-N	No	-1.2	302.042	0
136173063	N-[3-[4-(aminooxymethylamino)-1-hydroxy-4-isopentyl-3-oxo-2-naphthyl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide			C24H29N5O7S2	CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NCON	LRJGKJWWBQVKGD-UHFFFAOYSA-N	No	1.3	563.151	0
136342274	SCHEMBL1535896			C11H11NO4	C1C(ON=C1C2=CC=C(C=C2)O)CC(=O)O	WXEFTTZSUKSHIG-VIFPVBQESA-N	No	1	221.069	0
136153524	SCHEMBL1526584			C11H15N4O8P	COP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CNC3=O)O)O	NZCHVHYLLLDWIS-VTFQDDHLSA-N	No	-2.4	362.063	0
136257950	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-OZKAIBRQSA-N	No	4.7	846.442	0
136197848	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-OIAOEKLQSA-N	No	4.7	846.442	0
136238508	RIFAPENTINE		HMDB0015332	C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-NAFQJNKLSA-N	No	6.7	876.452	0
136265013	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-NQYKDZJHSA-N	No	4.7	846.442	0
136122621	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-CHTVYFSYSA-N	No	4.9	822.405	0
136153088	tetrahydrobiopterin			C9H15N5O3	CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O	FNKQXYHWGSIFBK-RSJRKSSKSA-N	No	-1.9	241.117	0
136351372	ACYCLOVIR SODIUM			C8H11N5NaO3	C1=NC2=C(N1COCCO)N=C(NC2=O)N.[Na]	BVOILEATUWMBTI-UHFFFAOYSA-N	Yes	NA	248.076	0
136453467	Theaflavin			C29H24O12	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O	IPMYMEWFZKHGAX-PNCIHEHXSA-N	No	2.4	564.127	0
136053407	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-WOYMMMRKSA-N	No	4.7	846.442	0
136036248	Promacta			C27H29N5O5	CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)N=NC3=CC=CC(=C3O)C4=CC(=CC=C4)C(=O)O)C.C(CO)N	FMLGTJWOWQEDOC-UHFFFAOYSA-N	Yes	NA	503.217	0
136122663	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-FHDUCCPFSA-N	No	6.7	876.452	0
136187588	Porfimer Sodium			C68H74N8O11	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4C)C(C)OC(C)C6=C(C7=CC8=C(C(=C(N8)C=C9C(=C(C(=N9)C=C1C(=C(C(=N1)C=C6N7)C)CCC(=O)O)CCC(=O)O)C)C)C(C)O)C)C(=C3CCC(=O)O)C)CCC(=O)O	AMYWSBYLSVHSHG-JUFVCXMFSA-N	No	5.2	1178.548	0
136117120	RIFABUTIN		HMDB0014753	C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-AMWSOCTHSA-N	No	4.7	846.442	0
136073066	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-QEDJKGLXSA-N	No	6.7	876.452	0
136229079	4,5,6,7-Tetrahydro-3-((3-methoxy-5-(1H-pyrrol-2-yl)2H-pyrrol-2-ylidene)methyl)-1,4-dimethyl-2H-isoindole			C20H23N3O	CC1CCCC2=C(NC(=C12)C=C3C(=CC(=N3)C4=CC=CN4)OC)C	DSHIIBUGOWQFSO-UHFFFAOYSA-N	No	3.7	321.184	0
136253316	BC216030			C20H20N5Na2O6+	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)O.[Na+].[Na+]	NYDXNILOWQXUOF-GXKRWWSZSA-M	Yes	NA	472.121	1
136218971	CBDMB			C22H23Cl2N7O	CC1=CC(=C(C=C1)CNN=CNC(=O)C2=C(N=C(C(=N2)Cl)NCC3=CC=C(C=C3)Cl)N)C	OTVLDNYCQTWHCT-UHFFFAOYSA-N	No	5.6	471.134	0
136099273	LX-2931			C9H16ClN3O5	CC(=NO)C1=NC=C(N1)C(C(C(CO)O)O)O.Cl	BLRVZPKSUIBXIH-VGFMEGSNSA-N	Yes	NA	281.078	0
136052239	Theaflavine-3,3'-digallate			C43H32O20	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)C(=O)C(=C3)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	ZEASWHWETFMWCV-BSEIRQEISA-N	No	4.7	868.149	0
136218156	ACMC-20mqma			C11H17N5O6P+	CN1CN(C2=C1C(=O)NC(=N2)N)C3CC(C(O3)CO)O[P+](=O)O	SQIZMRNDAPFKDD-UHFFFAOYSA-P	No	-1.7	346.092	1
136248814	Prodigiosin 25C			C25H35N3O	CCCCCCCCCCCC1=CC=C(N1)C=C2C(=CC(=N2)C3=CC=CN3)OC	HIYSWASSDOXZLC-UHFFFAOYSA-N	No	7.2	393.278	0
136493723	Rifalazil			C51H64N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)C	IXSVOCGZBUJEPI-XTZSAOEUSA-N	No	3.3	940.447	0
136199652	Rifalazil			C51H64N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)C	IXSVOCGZBUJEPI-BIKBOBJRSA-N	No	3.3	940.447	0
136276270	3'-Guanylic acid,2'-deoxy-7-methyl-, inner salt (9CI)			C11H17N5O6P+	CN1CN(C2=C1C(=O)NC(=N2)N)C3CC(C(O3)CO)O[P+](=O)O	SQIZMRNDAPFKDD-RRKCRQDMSA-P	No	-1.7	346.092	1
136033744	Molybdenum cofactor	C18237		C10H12MoN5O8PS2	C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)(O)O.O=[Mo+2]=O	HDAJUGGARUFROU-JSUDGWJLSA-L	Yes	NA	522.892	0
136173253	928344-12-1			C24H22FN5O2	CC1=CC=CC=C1N2C(=O)C=CC(=N2)C3=C4NCC(CN4N=C3C5=CC=C(C=C5)F)CO	LYHNSWOZRDSWLX-MRXNPFEDSA-N	No	3	431.176	0
136315805	Guanosine, 8-amino-			C10H14N6O5	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)N=C2N)O)O)O	FNXPTCITVCRFRK-SAFLGMAISA-N	No	-2.2	298.103	0
136251856	ro5527239			C28H31N3O3	CC1=CC=CC=C1C(CC(=NO)C2=CC(=NC=C2)C)C3=CC=C(C=C3)N4CCC(CC4)C(=O)O	FYRQRNSTHCHLNF-OOBIRXJLSA-N	No	5	457.237	0
136072878	Methyl Blue			C37H27N3Na2O9S3	C1=CC(=NC2=CC=C(C=C2)S(=O)(=O)O)C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)[O-])C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]	MCPLVIGCWWTHFH-UHFFFAOYSA-L	Yes	NA	799.07	0
136040192	Balsalazide Disodium			C17H15N3NaO6+	C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O.[Na+]	UANPKWBWEAQNQY-UHFFFAOYSA-N	Yes	NA	380.086	1
136035350	8-(p-Chlorophenylthio)cyclic GMP			C16H15ClN5O7PS	C1C2C(C(C(O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O	ZDJHIEHUVPCEDK-PYUPQCDSSA-N	No	-0.4	487.012	0
136378418	SCHEMBL8836091			C17H16ClFN4	C1CNC2=C(C(=NN2C1)C3=CC=C(C=C3)F)C4=CC=NC=C4.Cl	CJCKOSQPNKVMAS-UHFFFAOYSA-N	Yes	NA	330.105	0
136273290	Poly(dG-dC)			C57H76N24O38P6	C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)O.C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O	JPCIPVHQWITXIY-ZWGPLICBSA-N	Yes	NA	1890.318	0
136096147	Alanosine			C3H7N3O4	C(C(C(=O)O)N)[N+](=NO)[O-]	ZGNLFUXWZJGETL-REOHCLBHSA-N	No	-3.8	149.044	0
136254486	Fosaprepitant dimeglumine			C37H56F7N6O16P	CCNC(C(C(C(CO)O)O)O)O.CCNC(C(C(C(CO)O)O)O)O.CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F	ZDSKBASPSCCVCP-ZKSKIVMUSA-N	Yes	NA	1004.338	0
136277567	Theaflavine-3,3'-digallate			C43H32O20	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)C(=O)C(=C3)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	ZEASWHWETFMWCV-VRCJZDCUSA-N	No	4.7	868.149	0
136270239	92519-15-8			C12H18N6O4	CN(C)C=NC1=NC2=C(C(=O)N1)N=CN2COC(CO)CO	GDQDKKCGUKUZBT-UHFFFAOYSA-N	No	-1.9	310.139	0
136170993	112279-02-4			C76H97N30O55P7	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OC6C(OC(C6O)N7C=CC(=O)NC7=O)COP(=O)(O)OC8C(OC(C8O)N9C=NC1=C9N=C(NC1=O)N)CO)O)O.C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)OP(=O)(O)OCC6C(C(C(O6)N7C=CC(=O)NC7=O)O)OP(=O)(O)OCC8C(C(C(O8)N9C=NC1=C9N=C(NC1=O)N)O)O)O	OIMSZUDJRCJRFX-UHFFFAOYSA-N	Yes	NA	2526.388	0
136055243	Theaflavine-3,3'-digallate			C43H32O20	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)C(=O)C(=C3)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	ZEASWHWETFMWCV-IIDYBHSHSA-N	No	4.7	868.149	0
136170967	Remactal			C64H94N12O16	CCC(CO)NCCNC(CC)CO.CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C.C1=CN=CC=C1C(=O)NN.C1=CN=C(C=N1)C(=O)N	YQMYSPPIKSPKRT-RANDPDNZSA-N	Yes	NA	1286.691	0
136099782	CHEMBL454417			C22H29N5O2	CCN=C1C2=C(N=C(N2)C(C)C)N(C=N1)C3=CC(=C(C=C3)OC)OC4CCCC4	PNJAOGQCGKAIHI-UHFFFAOYSA-N	No	4.1	395.232	0
136189563	CRT 0066101			C18H22N6O	CCC(CNC1=NC(=NC=C1)C2=C(C=CC(=C2)C3=CN(N=C3)C)O)N	SCJXQZZYGYLKJG-CQSZACIVSA-N	No	1.8	338.186	0
136141822	Purpurin 5			C33H34N4O5	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=CO)C5=NC(=CC1=N2)C(=C5C(=O)O)C)CCC(=O)O)C)C)C=C)C	CYUSQJKTHMYHGW-UWJYYQICSA-N	No	3.3	566.253	0
136276948	54524-71-9			C10H12N4O4S	C1=NN(C2=C1C(=S)N=CN2)C3C(C(C(O3)CO)O)O	ZQNNJRBAYGYPHC-JTGULSINSA-N	No	-1.7	284.058	0
136654650	NA			C14H17N5O5	CC=NC1=NC2=C(C(=O)N1)N=CN2C3CC(C(O3)COCC=O)O	NIXBJYSKGSDLMF-IVZWLZJFSA-N	No	-1.6	335.123	0
136658237	2,3-dichloro-6-(3-carboxy-2-hydroxynaphthylazo)quinoxaline			C19H10Cl2N4O3	C1=CC=C2C(=C1)C=C(C(=C2N=NC3=CC4=C(C=C3)N=C(C(=N4)Cl)Cl)O)C(=O)O	JXHSWOSAUMTXEU-UHFFFAOYSA-N	No	5.9	412.013	0
136597650	NA			C21H23N7O7	C1=CC(=CC=C1C(=O)NC(CCC(=O)OCCO)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N	BQMWGEYBRVORGB-UHFFFAOYSA-N	No	-1.4	485.166	0
136654683	NA			C42H56N6O2	CCCCNC(=O)CCC1=C2C=C3C(C(C(=N3)C=C4C(=C(C(=CC5C=C(C(=N5)CC(=C1C)N2)C)N4)C)C=C)C)(CCC(=O)NCCCC)C=C	DDTHAWYKJJREPT-UHFFFAOYSA-N	No	5.6	676.446	0
136500237	NA			C30H45N5O5	C1C(C(OC1N2C=NC3=C2NCN4C3=NC=C4)COCCCCCC=CCC=CCCCCCCCC(=O)O)O	VPSQOSUOWUKPHU-JIMJEQGWSA-N	No	4.7	555.342	0
136642133	NA			C12H12ClN3S	CC(C)N=C1C(SC2=C(N1)C=CC(=C2)Cl)C#N	YSIBEQCGBJQLNZ-UHFFFAOYSA-N	No	2.9	265.044	0
136656661	NA			C13H18N6O5	C1CC1NNC2=NC3=C(C(=O)N2)N=CN3C4C(C(C(O4)CO)O)O	SAAOZUZQEOIJHC-YEFCAQKCSA-N	No	-1.2	338.134	0
136655366	NA			C26H35N7O11	CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)OC(C=O)C(C(C(CO)O)O)O)C(=O)O	MNYVFPKWHCWUSA-HOFGSEEKSA-N	No	-3.1	621.239	0
136655025	NA			C5H14N4O2	CN(CCCCN)[N+](=NO)[O-]	UOZPBLMPSODLJC-UHFFFAOYSA-N	No	0.2	162.112	0
136500243	NA			C27H21N4O6+	CC1=NC2=C(C3=C(C=CC(=C3)CNC4=C(C5=C(C=C4)C(=O)[N+]#C5)C(CCC(=O)O)C(=O)O)C=C2)C(=O)N1	PPROUXRMBNYCHZ-KRWDZBQOSA-O	No	2	497.146	1
136613026	NA			C20H29N10O24P5	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(OCC4C(C(C(O4)N5C=NC6=C5N=C(NC6=O)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N	ROOIBWKGBORZGU-KOYVUDAHSA-N	No	-11.1	948.004	0
136646102	NA			C13H15N5O7	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COC(C=O)C=O)O	JNAZHUUNKAOJIW-XLPZGREQSA-N	No	-3.3	353.097	0
136628599	SCHEMBL15720909			C12H17N5O4	CCNC1=NC2=C(C(=O)N1)N=CN2C3CC(C(O3)CO)O	VOKQFDULHQUWAV-SPDVFEMOSA-N	No	-0.1	295.128	0
136508389	NA			C12H10N2O4	C1=CC2=NC3=C(OC(=C3N=C2C=C1)O)CC(O)O	UKOQJNLHRGWJJU-UHFFFAOYSA-N	No	0.8	246.064	0
136642159	ZINC143242037			C20H13ClN2O3S	C1=CC=C2C(=C1)C(=CC3=C(N(C(=O)S3)CC(=O)C4=CC=C(C=C4)Cl)O)C=N2	UWAFNCZDHLSFAD-UHFFFAOYSA-N	No	3.6	396.034	0
136602615	NA			C5H3N5O3	C12=C(NC(=O)N1)N=C(NC2=O)N=O	DZJDWQISFWUEJZ-UHFFFAOYSA-N	No	-1.9	181.024	0
136614338	NA			C36H48N4O2	CCC1=CC2=NC1(C(C3=C(C(=C(N3CC)C(=C4C=CC(=N4)C(=C5C=CC(=C2CC)N5)CC)CC)CC)CC)(CC)O)O	QCMOSHRADCSZPP-UHFFFAOYSA-N	No	5.2	568.378	0
136617364	NA			C10H15N5O6	C(C1C(C(C(O1)N2C(NC3=C2N=C(NC3=O)N)O)O)O)O	XWAKNIBMVXCLOD-FYJNTUCSSA-N	No	-2.9	301.102	0
136652135	NA			C20H12N4O6S	C1=CC(=CC=C1C2=NC3=C(S2)C=C4C(=C3)C(=O)NNC4=O)C(=O)ON5C(=CC=C5O)O	WXKACBLSTCLTMN-UHFFFAOYSA-N	No	3.1	436.048	0
136660446	NA			C11H15N5O5	COCC1C(CC(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O	FSFXAQBCGLNKOU-KVQBGUIXSA-N	No	-2.6	297.107	0
136607160	SCHEMBL14359662			C19H24N4S	CCCN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(S4)C	XPCKQWFFGDQSGA-UHFFFAOYSA-N	No	3.8	340.172	0
136591957	NA			C27H23N5O4	CC1=C(C=C2C=CC3=C4C2=C1C=CC4=CC=C3)NC5=NC6=C(C(=O)N5)N=CN6C7CC(C(O7)CO)O	ICNZYFHTTDLXKZ-PWRODBHTSA-N	No	3.7	481.175	0
136613447	NA			C11H12N2O2	CC1=CC(=[N+](N1C)C2=CC=CC=C2)O[O-]	ZCZGFAAEKJPNPI-UHFFFAOYSA-N	No	2.7	204.09	0
136682602	Potassium Urate			C5H3KN4O3	C12=C(NC(=O)N=C1NC(=O)N2)[O-].[K+]	DCCRVWCOAHRDKP-UHFFFAOYSA-M	Yes	NA	205.984	0
136968143	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-UHFFFAOYSA-N	No	4.7	846.442	0
136601293	rifampin		HMDB0015179	C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-BQVAUQFYSA-N	No	4.9	822.405	0
136709103	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-RAFOWSHMSA-N	No	4.9	822.405	0
136862900	GMP-Pnp			C10H16N6Na3O14P3	C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)(NP(=O)(O)[O-])[O-])O)O)N=C(NC2=O)N.O.[Na+].[Na+].[Na+]	AVHZFABRVPIWCT-ZVQJTLEUSA-K	Yes	NA	605.963	0
136619758	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-PRBSCMOVSA-N	No	4.9	822.405	0
136663498	7,8-dihydro-D-neopterin			C9H13N5O4	C1C(=NC2=C(N1)N=C(NC2=O)N)C(C(CO)O)O	YQIFAMYNGGOTFB-INEUFUBQSA-N	No	-3.3	255.097	0
136663956	8-Oxoguanosine			C10H13N5O6	C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)O	FPGSEBKFEJEOSA-KLIPBWTKSA-N	No	-3.6	299.087	0
136714562	Rifametane			C44H60N4O12	CCN(CC)C(=NN=CC1=C(C2=C3C(=C(C4=C2C(=O)C(O4)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC1=C3O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C	MPNLXDYNHVIMAT-DNUMZIFSSA-N	No	5.4	836.421	0
136612256	SCHEMBL14496807			C10H13N5O5	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N	NYHBQMYGNKIUIF-VCXQEIDJSA-N	No	-1.9	283.092	0
136969248	CHLOROPHYLL B			C55H70MgN4O6	CCC1=C2C=C3C(=C4C(=O)C(C(=C4[N-]3)C5=NC(=CC6=NC(=CC(=N2)C1=C[O-])C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)C.[Mg+2]	MSLKMRUEVOYOOZ-IOBBVUIDSA-L	Yes	NA	906.515	0
136965670	Fosaprepitant dimeglumine			C37H56F7N6O16P	CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O	VRQHBYGYXDWZDL-YDZMDLSASA-N	Yes	NA	1004.338	0
136703988	Mycobactin S			C44H69N5O10	CCCCCCCCCCCCCCCC=CC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O	DQMISKWZRFJSGS-AOXGLPOYSA-N	No	8.6	827.504	0
136852069	72343-06-7			C15H15N3O3	CC1=NC=C(C(=C1O)C=NNC(=O)C2=CC=CC=C2)CO	VTHAZTPLDREYKS-IUXPMGMMSA-N	No	0.9	285.111	0
136775289	1218-98-0			C9H13N5O4	C1C(=NC2=C(N1)N=C(NC2=O)N)C(C(CO)O)O	YQIFAMYNGGOTFB-UJURSFKZSA-N	No	-3.3	255.097	0
136677351	63014-08-4			C40H61N15O15	CCC(C)C(C(=O)NC(C)C(=O)NCC(=O)NC(CCC(=O)[NH3+])C(=O)NC(CCCN=C([NH-])[NH-])C(=O)O)NC(=O)CNC(=O)C(CCC(=O)[NH3+])NC(=O)C1CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]	KWDJWQWESNYZBU-WCEVMLKJSA-N	No	-3	991.447	0
136740022	BAL-5788			C26H25N8NaO11S2	CC1=C(OC(=O)O1)COC(=O)N2CCC(C2)N3CCC(=CC4=C(N5C(C(C5=O)N=C(C(=NO)C6=NSC(=N6)N)[O-])SC4)C(=O)O)C3=O.[Na+]	MFAWUGGPPMTWPU-LCJFHXTKSA-M	Yes	NA	712.098	0
136814966	ATX-S10			C42H45N7O12	CC1=C(C2=NC1=CC3=NC(=CC4=C(C(C(=CC5=NC(=C2)C(=C5C)CCC(=O)NC(CC(=O)O)C(=O)O)N4)(C)O)C=CNO)C(=C3C=C)C)CCC(=O)NC(CC(=O)O)C(=O)O	ARFIGFMDPSESJD-FAKJQRSTSA-N	No	-2	839.313	0
136663942	Allopurinol riboside			C10H12N4O5	C1=NN(C2=C1C(=O)NC=N2)C3C(C(C(O3)CO)O)O	KFQUAMTWOJHPEJ-VTUMKUEMSA-N	No	-2.3	268.081	0
136951315	CUPFERRON			C6H9N3O2	C1=CC=C(C=C1)[N+](=N[O-])[O-].[NH4+]	GXCSNALCLRPEAS-USRGLUTNSA-N	Yes	NA	155.069	0
136830200	1,5-di(2-hydroxy-5-sulfophenyl)-3-cyanoformazan			C14H11N5O8S2	C1=CC(=C(C=C1S(=O)(=O)O)NN=C(C#N)N=NC2=C(C=CC(=C2)S(=O)(=O)O)O)O	POUBMUJTDOKCRJ-UHFFFAOYSA-N	No	1.6	441.005	0
136898447	NF-110			C41H28N6Na4O17S4	C1=CC(=CC=C1NC(=O)C2=CC(=CC(=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)[O-])NC(=NC4=CC(=CC(=C4)C(=O)NC5=CC=C(C=C5)S(=O)(=O)[O-])C(=O)NC6=CC=C(C=C6)S(=O)(=O)[O-])[O-])S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]	AQJHZNCSXLBXMY-UHFFFAOYSA-J	Yes	NA	1095.998	0
136691065	BMN 673			C19H14F2N6O	CN1C(=NC=N1)C2C(NC3=C4C2=NNC(=O)C4=CC(=C3)F)C5=CC=C(C=C5)F	HWGQMRYQVZSGDQ-JKSUJKDBSA-N	No	2.3	380.12	0
136600452	DCPDG Ammonium Salt			C19H28N9O10P	C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O.N	JZNMHBKGKVOTED-UBFOYMGKSA-N	Yes	NA	573.17	0
136813078	Trehazolin			C13H22N2O10	C(C1C(C(C(C(O1)N=C2NC3C(O2)C(C(C3(CO)O)O)O)O)O)O)O	NRKVPNOUINUNKY-UXTOMXPUSA-N	No	-4.6	366.127	0
136675514	Carthamin			C43H42O22	C1=CC(=CC=C1C=CC(=O)C2=C(C(C(=C(C2=O)C=C3C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C=CC5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O	WLYGSPLCNKYESI-HTALNNRZSA-N	No	-2.5	910.217	0
136664697	1883545-60-5			C18H24Cl2N6O	CCC(CNC1=NC(=NC=C1)C2=C(C=CC(=C2)C3=CN(N=C3)C)O)N.Cl.Cl	CXYCRYGNFKDPRH-FMOMHUKBSA-N	Yes	NA	410.139	0
137253428	GTPL9940			C11H11N5O2	C1C2=CC=CC=C2CN1C(=NO)C3=NON=C3N	QHVIXMMITPHBSL-QBFSEMIESA-N	No	0.5	245.091	0
137322043	NA			C58H94O27	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C	MAEBCGDGGATMSC-MGZUSEFHSA-N	No	-2.7	1222.598	0
137321169	INT-767			C25H43O6S-	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCOS(=O)(=O)[O-])C)C)O	XGIYOABXZNJOHV-APIYUPOTSA-M	No	5.1	471.278	-1
137321147	TUG-1375			C22H19ClN2O4S	CC1=C(C(=NO1)C)C2=CC=C(C=C2)C(=O)N3C(CSC3C4=CC=CC=C4Cl)C(=O)O	RZAMDGBOOPJHJQ-NQIIRXRSSA-N	No	4.6	442.075	0
137314792	dipentyl (2S)-2-[[[1-[[(9R)-2-amino-6-oxo-1H-purin-9-yl]methyl]-2-fluoro-ethoxy]methyl-phenoxy-phosphoryl]amino]butanedioate			C29H42FN6O8P	CCCCCOC(=O)CC(C(=O)OCCCCC)NP(=O)(COC(CN1C=NC2=C1N=C(NC2=O)N)CF)OC3=CC=CC=C3	SEQFSUPYRHLMQN-ZLPJTKTQSA-N	No	3.3	652.279	0
137052195	NA			C11H7N3O2S	C1=CC=C2C(=C1)C(=C(C(=O)O2)C3=NC=NN3)S	HQCLMXGOXCPIGE-UHFFFAOYSA-N	No	1.5	245.026	0
137332389	cyanocobalamin			C63H88CoN14O14P-	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+2]	AGVAZMGAQJOSFJ-UHFFFAOYSA-L	Yes	NA	1354.567	-1
137348964	cobalamin			C62H89CoN13O14P-	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=C(C4=N5)C)[N-]8)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]	FEZWOUWWJOYMLT-DSRCUDDDSA-M	Yes	NA	1329.572	-1
137348970	Cobamamide			C72H101CoN18O17P-2	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co]	DFDCDQDATCDZSO-QRVZQHAISA-M	Yes	NA	1579.666	-2
137286743	rifampin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-WACSZCHISA-N	No	4.9	822.405	0
137177954	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-QYKUURGPSA-N	No	4.9	822.405	0
137016821	rifampin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-HMVRDWTOSA-N	No	4.9	822.405	0
137287990	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-UDEPFVEESA-N	No	4.9	822.405	0
137138798	rifampin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-PBIFUCBZSA-N	No	4.9	822.405	0
137183575	calcium folinate			C20H21CaN7O7	C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]	KVUAALJSMIVURS-MGWDBEAMSA-L	Yes	NA	511.113	0
137229597	Isoprinosine			C52H78N10O17	CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	YLDCUKJMEKGGFI-KSIULYHRSA-N	Yes	NA	1114.555	0
137295275	Temsirolimus			C56H87NO16	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-HELDCPHESA-N	No	5.6	1029.602	0
137349669	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-WARWRJHWSA-N	No	-3.9	1228.572	0
137303705	Deforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-BPIPWEEESA-N	No	5.9	989.563	0
137295261	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-HBZSWILLSA-N	No	4.7	846.442	0
137176346	Isoprinosine			C52H78N10O17	CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	YLDCUKJMEKGGFI-ZZFUHKRMSA-N	Yes	NA	1114.555	0
137313637	RIFABUTIN			C46H62N4O11	CC1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)OC(C6=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C	ZWBTYMGEBZUQTK-SHULBWHJSA-N	No	4.7	846.442	0
137242523	ferrous tetraphenylporphyrin			C44H28FeN4	C1=CC=C(C=C1)C2=[C-]C3=[C-]C4=CC=C(N4)C=C5C=CC(=N5)C=C6C(=C(C(=C(C2=N3)C7=CC=CC=C7)N6)C8=CC=CC=C8)C9=CC=CC=C9.[Fe+2]	FSRKSPDVPOLXMB-UHFFFAOYSA-N	Yes	NA	668.166	0
137199651	Acid Blue 90			C47H49N3NaO7S2+	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C.[Na+]	RWVGQQGBQSJDQV-UHFFFAOYSA-N	Yes	NA	854.291	1
137182957	10-Formyltetrahydrofolate			C20H22N7O7-	C1C(NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)O	AUFGTPPARQZWDO-YUZLPWPTSA-M	No	-0.6	472.158	-1
137022314	cyanine dye 3			C43H54N4O12S2	CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC=C3C(C4=C(N3CCCCCCON5C(=O)CCC5=O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCCCON6C(=O)CCC6=O)C	DUPPOWTYYIIKOJ-UHFFFAOYSA-N	No	3.8	882.318	0
137349141	calyculin A			C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-JBLWBHAQSA-N	No	1.8	1008.544	0
137177332	1-[7-(4-fluorophenyl)-1,2,3,4-tetrahydro-8-(4-pyridyl)pyrazolo[5,1-c][1,2,4]triazin-2-yl]-2-phenylethanedione sulfate monohydrate			C24H18FN5O7S	C1CN(NC2=C(C(=NN21)C3=CC=C(C=C3)F)C4=CC=NC=C4)C(=O)C(=O)C5=C6C(=CC=C5)OS(=O)(=O)O6.O	QDAKBLLZFIWSIU-UHFFFAOYSA-N	Yes	NA	539.091	0
137091916	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-LBJWSYCFSA-N	No	6.7	876.452	0
137235501	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-RDKOBYJASA-N	No	6.7	876.452	0
137030254	RIFAPENTINE			C47H64N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C6CCCC6)O)O)C	WDZCUPBHRAEYDL-USLNORDZSA-N	No	6.7	876.452	0
137347895	ferrioxamine B			C25H51FeN6O8+3	CC(=[OH+])N(CCCCCNC(=O)CCC(=[OH+])N(CCCCCNC(=O)CCC(=[OH+])N(CCCCCN)O)O)O.[Fe]	RLQJSUCFBHXPHA-UHFFFAOYSA-Q	Yes	NA	619.312	3
137183216	Cycloprodigiosin			C20H23N3O	CC1CCCC2=C(NC(=C12)C=C3C(=CC(=N3)C4=CC=CN4)OC)C	DSHIIBUGOWQFSO-HJPCULJESA-N	No	3.7	321.184	0
137295286	Bis(3',5')-cyclic diguanylic acid			C20H24N10O14P2	C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C6N=C(NC7=O)N)O)OP(=O)(O1)O)O	PKFDLKSEZWEFGL-SXLLHEEHSA-N	No	-6.8	690.095	0
137208356	25-Desacetylrifampicin			C41H56N4O11	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)O)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	KUJZTIJOBQNKDR-ZADBICBYSA-N	No	4.3	780.395	0
137321122	Koumine			C20H22N2O	CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C	VTLYEMHGPMGUOT-QTJPKYNYSA-N	No	2.5	306.173	0
137156395	Rifalazil			C51H64N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)C	IXSVOCGZBUJEPI-MTPNHIPFSA-N	No	3.3	940.447	0
137349335	FERRICHROME			C27H48FeN9O12+3	CC(=[OH+])N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=[OH+])C)O)CCCN(C(=[OH+])C)O)O.[Fe]	KYRMRQYBUNCADV-CORMSVGVSA-Q	Yes	NA	746.277	3
137345970	NA			C29H36ClNO3	C=CC=C.C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O.[Cl-]	CJLYDGGRIMYODA-KMLHKAFLSA-M	Yes	NA	481.238	0
137117237	5M (mineral			AlH2O6Si2	O[Si](=O)[O-].O[Si](=O)[O-].[Al+2]	JWJSFVZDFPAMSP-UHFFFAOYSA-N	Yes	NA	180.921	0
137234550	5,10-methenyltetrahydrofolate			C20H21N7O6	C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)[O-])C(=O)O	MEANFMOQMXYMCT-ABLWVSNPSA-N	No	-1	455.155	0
137241419	OPB-9195			C14H16N4O2S	CC(=NN=C1NC(=O)C(S1)CC(=O)NC2=CC=CC=C2)C	MUGOTNWCTZMBLV-UHFFFAOYSA-N	No	1.4	304.099	0
137265511	Rifalazil			C51H64N4O13	CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)C	IXSVOCGZBUJEPI-ZEWKCUQSSA-N	No	3.3	940.447	0
137295283	Ceftobiprole medocaril			C26H26N8O11S2	CC1=C(OC(=O)O1)COC(=O)N2CCC(C2)N3CCC(=CC4=C(N5C(C(C5=O)NC(=O)C(=NO)C6=NSC(=N6)N)SC4)C(=O)O)C3=O	HFTSMHTWUFCYMJ-ZJIUORFCSA-N	No	0.4	690.116	0
137257906	2382-65-2			C19H25N8O12P	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=C(NC5=O)N)O)O)O	CTMZLDSMFCVUNX-GUQBYUOVSA-N	No	-5.7	588.133	0
137185892	8-Oxo-deoxyguanosine triphosphate		HMDB0011615	C10H16N5O14P3	C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O	BUZOGVVQWCXXDP-KLFYCJEISA-N	No	-6.4	522.991	0
137345969	NA			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-CCKSCHIRSA-N	No	0.6	1663.492	0
137213803	NA			C34H28N6NaO16S4	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O.[Na]	DADVBNVGSNDJRA-UHFFFAOYSA-N	Yes	NA	927.034	0
137295280	CRT0066101			C18H24Cl2N6O	CCC(CNC1=NC(=NC=C1)C2=C(C=CC(=C2)C3=CN(N=C3)C)O)N.Cl.Cl	CXYCRYGNFKDPRH-UHFFFAOYSA-N	Yes	NA	410.139	0
137208345	Carthamin			C43H42O22	C1=CC(=CC=C1C=CC(=O)C2=C(C(C(=C(C2=O)C=C3C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C=CC5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O	WLYGSPLCNKYESI-CIYWHUEBSA-N	No	-2.5	910.217	0
137156392	Chrome Blue K			C16H9N2NaO12S3-2	C1=CC(=C(C=C1S(=O)(=O)[O-])N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)O.[Na+]	LYBZXLKBEQNVPP-UHFFFAOYSA-K	Yes	NA	539.922	-2
137321129	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-OQVMFQKNSA-N	No	-1.4	440.132	0
137185914	Carthamin		HMDB0033898	C43H42O22	C1=CC(=CC=C1C=CC(=O)C2=C(C(C(=C(C2=O)C=C3C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C=CC5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O	WLYGSPLCNKYESI-CAMZRRETSA-N	No	-2.5	910.217	0
137247305	VO-OHpic			C12H19N2O11V-	[H-].C1=CC(=C(N=C1)C(=O)O)O.C1=CC(=C(N=C1)C(=O)O)O.O.O.O.O.O=[V]	DBFDMPTUWZUENE-UHFFFAOYSA-N	Yes	NA	418.043	-1
137321848	Iosefamate meglumine			C42H62I6N6O18	CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I	LQKSQQPTONTLDM-VRWDCWMNSA-N	Yes	NA	1699.839	0
137553158	CHEMBL4117549			C29H27N7OS	C1CC(N(C1)C(=N)N)CC2=NC(=NO2)C3=CC=C(C=C3)NC4=NC(=CS4)C5=CC=C(C=C5)C6=CC=CC=C6	PDCYPMBTPMGZDZ-DEOSSOPVSA-N	No	5.9	521.2	0
137705855	PSI-7977			C22H29FN3O9P	CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3	TTZHDVOVKQGIBA-YGDDXGOUSA-N	No	1	529.163	0
137705394	CEFTRIAXONE SODIUM			C18H17N8NaO7S3	CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+]	YOBPSXOHCHDCMU-FDDQUTDISA-M	Yes	NA	576.028	0
137704955	artemisinin			C15H22O5	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C	BLUAFEHZUWYNDE-WJRFXBFBSA-N	No	2.8	282.147	0
137704803	Calcifediol			C27H44O2	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	JWUBBDSIWDLEOM-LNEGBQAHSA-N	No	6.2	400.334	0
137705481	Epirubicin hydrochloride			C27H30ClNO11	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl	MWWSFMDVAYGXBV-OBAHGGJSSA-N	Yes	NA	579.151	0
137699201	NA			C26H39N3O39S6-8	COC1C(C(C(OC1C(=O)[O-])OC2C(OC(C(C2O)NS(=O)(=O)[O-])OC3C(C(C(OC3C(=O)[O-])OC4C(OC(C(C4OS(=O)(=O)[O-])NS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])O)O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O.N	XSIDRQZFWFCLLF-VYLUHDBLSA-F	Yes	NA	1208.948	-8
137705712	BROMOCRIPTINE MESYLATE			C33H44BrN5O8S	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O	NOJMTMIRQRDZMT-SVQAXGDRSA-N	Yes	NA	749.209	0
137704761	Rifampicin			C43H58N4O12	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=NN5CCN(CC5)C)O)O)C	JQXXHWHPUNPDRT-YJFUPHGSSA-N	No	4.9	822.405	0
137705114	Dihydroartemisinin			C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-RVTUHGRSSA-N	No	2.5	284.162	0
137704520	21343-40-8			C28H44O2	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	KJKIIUAXZGLUND-MAZCAELGSA-N	No	6	412.334	0
137704606	SECALCIFEROL			C27H44O3	CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	FCKJYANJHNLEEP-FGBWHVJFSA-N	No	5	416.329	0
137704581	27-hydroxycholesterol			C27H46O2	CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO	FYHRJWMENCALJY-LFAJQTPQSA-N	No	7.1	402.35	0
137699107	11041-12-6			C27H47ClN2	CCC(C)C.CCC(CC(C)C1=CC=CC=C1)C2=CC=C(C=C2)C[N+](C)(C)C.N.[Cl-]	POJQWPZVKOFVHS-UHFFFAOYSA-M	Yes	NA	434.343	0
137795670	Asiaticoside			C48H78O19	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O	WYQVAPGDARQUBT-QDKOZLSHSA-N	No	0.1	958.514	0
137706049	DESMOPRESSIN			C46H64N14O12S2	C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	NFLWUMRGJYTJIN-PYZMIAQNSA-N	No	-4	1068.427	0
137705059	ILOPROST			C22H32O4	CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	HIFJCPQKFCZDDL-FPXHJJACSA-N	No	2.8	360.23	0
137795662	9050-30-0			C26H39N3O39S6-8	COC1C(C(C(OC1C(=O)[O-])OC2C(OC(C(C2O)NS(=O)(=O)[O-])OC3C(C(C(OC3C(=O)[O-])OC4C(OC(C(C4OS(=O)(=O)[O-])NS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])O)O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O.N	XSIDRQZFWFCLLF-UHFFFAOYSA-F	Yes	NA	1208.948	-8
137704805	Artemether			C16H26O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C	SXYIRMFQILZOAM-MKJIVWAQSA-N	No	3.1	298.178	0
137705588	SODIUM CHOLATE			C24H39NaO5	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]	NRHMKIHPTBHXPF-VKHGETITSA-M	Yes	NA	430.27	0
137704936	83905-01-5			C38H72N2O12	CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O	MQTOSJVFKKJCRP-ZNKIWYCPSA-N	No	4	748.509	0
137705865	Docetaxel trihydrate			C43H59NO17	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O	XCDIRYDKECHIPE-VZBWBRSCSA-N	Yes	NA	861.378	0
137705645	Nebivolol hydrochloride			C22H26ClF2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl	JWEXHQAEWHKGCW-QNXWDNEKSA-N	Yes	NA	441.152	0
137706207	estradiol cypionate			C26H36O3	CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	UOACKFBJUYNSLK-RJMVZDHOSA-N	No	7.1	396.266	0
137704603	Oritavancin			C86H97Cl3N10O26	CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)OC1CC(C(C(O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N)O	VHFGEBVPHAGQPI-HXMZBNERSA-N	No	1.5	1790.564	0
137706181	CEFPIROME			C22H22N6O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]	DKOQGJHPHLTOJR-FZCLLLDFSA-N	No	0.9	514.109	0
137706055	67526-95-8			C34H50O12	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	IXFPJGBNCFXKPI-XWUKLSTESA-N	No	3.6	650.33	0
137704525	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-IJDGALKFSA-N	No	0	923.488	0
137704811	brefeldin A			C16H24O4	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	KQNZDYYTLMIZCT-VNECMYLUSA-N	No	2	280.167	0
137699678	60203-57-8			C20H30O4	CCCCCC(C=CC1C(C=CC1=O)CC=CCCCC(=O)O)O	UQOQENZZLBSFKO-REQGHKKGSA-N	No	3.6	334.214	0
137699689	Milbemycin D			C33H48O7	CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C(C)C	BWCRYQGQPDBOAU-AVEFHWGESA-N	No	4.1	556.34	0
137704855	Sodium deoxycholate			C24H39NaO4	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]	FHHPUSMSKHSNKW-UWHJJUGISA-M	Yes	NA	414.275	0
137706654	24-Ethylcholesterol			C29H50O	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C	KZJWDPNRJALLNS-NCCSLVGJSA-N	No	9.3	414.386	0
137699575	4368-28-9			C11H17N3O8	C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O	CFMYXEVWODSLAX-BDBXYPKVSA-N	No	-5.9	319.102	0
137705188	cefpirome sulfate			C22H24N6O9S3	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)O.OS(=O)(=O)[O-]	RKTNPKZEPLCLSF-ALAWQYECSA-N	Yes	NA	612.077	0
137705245	MEZLOCILLIN SODIUM			C21H24N5NaO8S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]	GTGQRSIMEUWHPA-SUOIZGGWSA-M	Yes	NA	561.096	0
137706513	DAPTOMYCIN			C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-JSBMIFCTSA-N	No	-5.1	1619.71	0
137705122	Clindamycin hydrochloride			C18H34Cl2N2O5S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.Cl	AUODDLQVRAJAJM-DOPPNGDLSA-N	Yes	NA	460.157	0
137698429	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-NPWJNGLUSA-N	No	1	915.519	0
137704612	roxithromycin			C41H76N2O15	CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	RXZBMPWDPOLZGW-LVYSEDIISA-N	No	3.1	836.525	0
137706400	Glycyrrhizic acid			C42H62O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C	LPLVUJXQOOQHMX-UHVJGROESA-N	No	3.7	822.404	0
137706057	(4AR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)-2,7-dihydroxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide			C10H11BrN5O6P	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)O	DVKQVRZMKBDMDH-NMMORLSWSA-N	No	-1.5	406.963	0
137701349	teniposide			C32H32O13S	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	NRUKOCRGYNPUPR-CTWARWOPSA-N	No	1.2	656.156	0
137795174	Amarogentin			C29H30O13	C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4C5=CC(=CC=C5)O)O)O	DBOVHQOUSDWAPQ-BXMITHPTSA-N	No	2.4	586.169	0
137704703	DIOSGENIN			C27H42O3	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1	WQLVFSAGQJTQCK-FFRUGWTFSA-N	No	5.7	414.313	0
137699601	BICYCLO PROSTAGLANDIN E2			C20H30O4	CCCCC1C2CC(=O)C(C2CCC1=O)CC=CCCCC(=O)O	CGCZPIJMGKLVTQ-QTDWIHTQSA-N	No	3.1	334.214	0
137705180	Oxymatrine			C15H24N2O2	C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-]	XVPBINOPNYFXID-MTDTVKPRSA-N	No	1	264.184	0
137704806	pirarubicin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-MJKUFRJISA-N	No	2.7	627.232	0
137705043	Tilmicosin			C46H80N2O13	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC	JTSDBFGMPLKDCD-YYLYXESXSA-N	No	3.6	868.566	0
137705604	Astragaloside A			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-ALPJFOMUSA-N	No	1.3	784.461	0
137705219	Doramectin			C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-ALHOGGCNSA-N	No	4.5	898.508	0
137704920	Tylosin			C46H77NO17	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC	WBPYTXDJUQJLPQ-VWECPSSHSA-N	No	1	915.519	0
137705939	ticarcillin sodium			C15H14N2Na2O6S2	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)[O-])C(=O)[O-])C.[Na+].[Na+]	ZBBCUBMBMZNEME-BHKRPNKOSA-L	Yes	NA	428.009	0
137706495	Nomilin			C28H34O9	CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C	KPDOJFFZKAUIOE-SFDIOVJQSA-N	No	2.6	514.22	0
137706470	Vinflunine			C45H54F2N4O8	CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C	NMDYYWFGPIMTKO-XEUHLHLRSA-N	No	4.4	816.391	0
137705994	Icatibant			C59H89N19O13S	C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O	QURWXBZNHXJZBE-UAULPJDASA-N	No	-6.4	1303.661	0
137699620	Filipin II			C35H58O10	CCCCCCC1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O	YMIXNQVKVPYZHL-LWPVDLTDSA-N	No	4	638.403	0
137704924	TIAMULIN FUMARATE			C32H51NO8S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C.C(=CC(=O)O)C(=O)O	YXQXDXAHCSEVSD-WWLTYEGLSA-N	Yes	NA	609.334	0
137795188	7-Aminoactinomycin D			C62H87N13O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N	YXHLJMWYDTXDHS-IIYMEFOASA-N	No	3.1	1269.639	0
137795710	NEUROKININ A			C50H80N14O14S	CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)N	HEAUFJZALFKPBA-WPWIJTTGSA-N	No	-4.8	1132.57	0
137705150	bufalin			C24H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	QEEBRPGZBVVINN-FRXUBUBWSA-N	No	3.2	386.246	0
137699530	phycocyanobilin			C33H38N4O6	CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)N2)CCC(=O)O)C)C	NNMALANKTSRILL-DRWXSXBLSA-N	No	2.5	586.279	0
137701808	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-KAAHEXRMSA-N	No	4.3	639.377	0
137705807	Stibogluconate Sodium			C12H35Na3O26Sb2	C(C(C1C(C(O[Sb](=O)(O1)O[Sb]2(=O)OC(C(C(O2)C(=O)[O-])[O-])C(CO)O)C(=O)[O-])O)O)O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+]	JZXPJUNXXPPHFE-UHFFFAOYSA-L	Yes	NA	907.919	0
137705725	Diammonium glycyrrhizinate			C42H68N2O16	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N.N	SPPIIOPGDLITJE-GGISMVMJSA-N	Yes	NA	856.457	0
137705592	Cefprozil monohydrate			C18H21N3O6S	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O	ALYUMNAHLSSTOU-GTVYIGLVSA-N	Yes	NA	407.115	0
137794998	Telithromycin			C43H65N5O10	CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	LJVAJPDWBABPEJ-UNVLRUHBSA-N	No	4.2	811.473	0
137706603	Tomatidine			C27H45NO2	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1	XYNPYHXGMWJBLV-FGBBGJQPSA-N	No	6.2	415.345	0
137705889	pregnanediol			C21H36O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O	YWYQTGBBEZQBGO-ANSPFYEWSA-N	No	5.2	320.272	0
137706376	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-ZVTXGVPUSA-N	No	-1	480.163	0
137795297	OLEANDRIN			C32H48O9	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O	JLPDBLFIVFSOCC-KCDZVUKTSA-N	No	2.4	576.33	0
137795414	Mertansine			C35H48ClN3O10S	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O	ANZJBCHSOXCCRQ-OXPZYHJOSA-N	No	2.2	737.275	0
137706260	Physalin B			C28H30O9	CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C	HVTFEHJSUSPQBK-IFMZXLNMSA-N	No	0.8	510.189	0
137699613	u-74389g			C41H54N6O6	CC12CC=C3C(C1CCC2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=CC83C.C(=CC(=O)O)C(=O)O	ABCSSKWSUJMJCP-YMDOWUFJSA-N	Yes	NA	726.41	0
137795128	alpha-Hederin			C41H66O12	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O	KEOITPILCOILGM-IRDKCVQLSA-N	No	3.6	750.455	0
137706357	Astragaloside IV			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C	QMNWISYXSJWHRY-ILRGXAOWSA-N	No	1.3	784.461	0
137704508	Ridaforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-MWBWAFHZSA-N	No	5.9	989.563	0
137705259	Toosendanin			C30H38O11	CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O	NAHTXVIXCMUDLF-FDJLPRGESA-N	No	0.7	574.241	0
137705425	Calicheamicin			C55H74IN3O21S4	CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O	HXCHCVDVKSCDHU-DPDSHMSUSA-N	No	2	1367.274	0
137705178	FOSINOPRIL SODIUM			C30H45NNaO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)[O-])C3CCCCC3.[Na+]	TVTJZMHAIQQZTL-XHNOCODXSA-M	Yes	NA	585.283	0
137795219	Solasonine			C45H73NO16	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1	QCTMYNGDIBTNSK-IBGWKBMZSA-N	No	1.1	883.493	0
137698369	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-MDEFGXNCSA-N	No	5.4	769.44	0
137705034	Saikosaponin D			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O	KYWSCMDFVARMPN-SXLNWCAISA-N	No	2.5	780.466	0
137795240	Maitansine			C34H46ClN3O10	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O	WKPWGQKGSOKKOO-YWJCVVDPSA-N	No	2	691.287	0
137795214	Cefmenoxime hydrochloride			C16H18ClN9O5S3	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O.Cl	HZYJYGJIOCXOTH-SXMPBOCKSA-N	Yes	NA	547.028	0
137795506	Friedelanol			C30H52O	CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O	XCDQFROEGGNAER-CQYKPXAVSA-N	No	10.1	428.402	0
137706462	Aglepristone			C29H37NO2	CC=CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	RTCKAOKDXNYXEH-KSKTUXDISA-N	No	4	431.282	0
137705262	DANOPREVIR			C35H46FN5O9S	CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6	ZVTDLPBHTSMEJZ-PGQFWUPVSA-N	No	3.3	731.3	0
137705757	Diosbulbin B			C19H20O6	CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6	QEANLIISUSNNDX-MHYBFSGXSA-N	No	1.9	344.126	0
137706167	josamycin			C42H69NO15	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	XJSFLOJWULLJQS-ARQOTQCBSA-N	No	2.9	827.467	0
137705161	CABAZITAXEL			C45H57NO14	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC	BMQGVNUXMIRLCK-ULSRGZQBSA-N	No	2.7	835.378	0
137704877	beta-Escin			C55H86O24	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C	AXNVHPCVMSNXNP-RXZKGGTGSA-N	No	0.7	1130.551	0
137699570	concanamycin a			C46H75NO14	CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O	DJZCTUVALDDONK-WHSMHLFWSA-N	No	6	865.519	0
137795264	3|A-[N-(N',N'-Dimethylaminoethane)-carbamoyl]cholesterol			C32H56N2O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C	HIHOWBSBBDRPDW-BVHCQSAESA-N	No	9	500.434	0
137705755	Daucosterol			C35H60O6	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C	NPJICTMALKLTFW-IFBGTAHNSA-N	No	7.7	576.439	0
137699152	Shu-9119			C56H72F3N15O11	CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C.C(=O)(C(F)(F)F)O	UIYQACCNXSQAGQ-YHJYRULISA-N	Yes	NA	1187.549	0
137704528	spiramycin			C43H74N2O14	CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C	ACTOXUHEUCPTEW-OSLILNPBSA-N	No	2.1	842.514	0
137795180	Carboxyatractyloside			C31H46O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O	AQFATIOBERWBDY-NTGWIOCVSA-N	No	0.8	770.213	0
137705544	4-Beta-Hydroxycholesterol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C	CZDKQKOAHAICSF-OYDWRXJVSA-N	No	7.4	402.35	0
137795497	carbacyclin			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O	XZFRIPGNUQRGPI-LCAQYGRXSA-N	No	3.2	350.246	0
137698359	25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)avermectin A1a			C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-URZLEMKJSA-N	No	4.5	898.508	0
137704777	CYCLOPAMINE			C27H41NO2	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1	QASFUMOKHFSJGL-YKJJHTQXSA-N	No	3.5	411.314	0
137795395	aclarubicin			C42H53NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O	USZYSDMBJDPRIF-DSADZOPBSA-N	No	3.8	811.342	0
137704670	Brusatol			C26H32O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O	ZZZYHIMVKOHVIH-ZDMPIXFSSA-N	No	0.9	520.194	0
137795320	(2S,4S,5R,6R)-2,4-Dihydroxy-5-(2-hydroxyacetamido)-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylic acid			C11H19NO10	C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O	FDJKUWYYUZCUJX-ZLCIOZIKSA-N	No	-4.1	325.101	0
137795899	apicidin			C34H49N5O6	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC	JWOGUUIOCYMBPV-PPYWMQRNSA-N	No	4.4	623.368	0
137706142	Geniposide			C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-VBNMSVSYSA-N	No	-2.3	388.137	0
137705883	Pirarubicin hydrochloride			C32H38ClNO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6.Cl	ZPHYPKKFSHAVOE-DEFIHMESSA-N	Yes	NA	663.208	0
137706229	PREDNISOLONE HEMISUCCINATE			C25H32O8	CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=CC34C)O	APGDTXUMTIZLCJ-XTUIZRBESA-N	No	1.8	460.21	0
137699574	36011-19-5			C28H33NO7	CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)OC=CC(C1=O)(C)O)C)C	LAJXCUNOQSHRJO-HCEPOIBRSA-N	No	3.5	495.226	0
137704800	Lilopristone			C29H37NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C=CCO)O)C5=CC=C(C=C5)N(C)C	RCOWGILQXUPXEW-KSKTUXDISA-N	No	2.8	447.277	0
137795711	168482-23-3			C54H71N15O9	CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C	GGYWLZFXFKFWKL-BJOMDKQUSA-N	No	1.3	1073.556	0
137705717	631-69-6			C30H48O3	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C	NBGQZFQREPIKMG-WAADUSOQSA-N	No	8.3	456.36	0
137795402	Ganoderic acid A			C30H44O7	CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O	DYOKDAQBNHPJFD-WWWJQWLJSA-N	No	2.2	516.309	0
137794987	Ganoderic acid H			C32H44O9	CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C	YCXUCEXEMJPDRZ-LPQIQZSBSA-N	No	2.6	572.299	0
137795051	Ginsenoside Rh2			C36H62O8	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C	CKUVNOCSBYYHIS-RIBVXCNFSA-N	No	5.6	622.444	0
137699175	61909-81-7			C20H43NO4	CCCCCCC(CCCCCCCCCCC(=O)OCCO)O.N	OQZSGNGSHMDCAR-UHFFFAOYSA-N	Yes	NA	361.319	0
137705801	Rhynchophylline			C22H28N2O4	CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O	DAXYUDFNWXHGBE-DNLDCMDESA-N	No	2.3	384.205	0
137706037	Emamectin benzoate			C56H81NO15	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O	GCKZANITAMOIAR-MFYGLRNKSA-N	Yes	NA	1007.561	0
137699603	Carbocyclic thromboxane A2			C22H36O3	CCCCCC(C=CC1CC2CC(C2)C1CC=CCCCC(=O)O)O	ZIWNJZLXPXFNGN-JLWWUEOZSA-N	No	5.5	348.266	0
137706492	Thevetin B			C42H66O18	CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O	GZVMBXDQUQRICT-SEUBQNSBSA-N	No	-1.6	858.425	0
137704932	Lincomycin hydrochloride			C18H35ClN2O6S	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O.Cl	POUMFISTNHIPTI-GGDBVGEOSA-N	Yes	NA	442.19	0
137706632	Theaflavine-3,3'-digallate			C43H32O20	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)C(=O)C(=C3)O)OC(=O)C8=CC(=C(C(=C8)O)O)O	ZEASWHWETFMWCV-IUUBBXEOSA-N	No	4.7	868.149	0
137795603	lupeolic acid			C30H48O3	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)O)C)C	NYJYXELDYSTZFI-IZZJABRGSA-N	No	9.1	456.36	0
137699208	Deforolimus			C53H84NO14P	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	BUROJSBIWGDYCN-GOYCQXJJSA-N	No	5.9	989.563	0
137530156	PF-06649298			C16H22O5	CC(C)(C)C1=CC=C(C=C1)CCC(CC(=O)O)(C(=O)O)O	QNFWRHKLBLSSPB-INIZCTEOSA-N	No	2.5	294.147	0
137705737	Cinobufotalin			C26H34O7	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6	KBKUJJFDSHBPPA-PMULFBEUSA-N	No	2.1	458.23	0
137705081	Pinoresinol			C20H22O6	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O	HGXBRUKMWQGOIE-LWYUSKRHSA-N	No	2.3	358.142	0
137704925	Tiamulin			C28H47NO4S	CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C	UURAUHCOJAIIRQ-DLHFGTTQSA-N	No	5.6	493.323	0
137704641	1114561-85-1			C28H32N2O4	CC(C1=CC=C(C=C1)C2=CC(=O)N(C=C2)C)N3CCC(OC3=O)(CC(C)(C)O)C4=CC=CC=C4	TXNPQZGSVXLGGP-PIIWDFAUSA-N	No	3.4	460.236	0
137699607	Prostaglandin E2 Ethanolamide			C22H37NO5	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)NCCO)O)O	GKKWUSPPIQURFM-CABIYIIJSA-N	No	1.9	395.267	0
137705521	DALFOPRISTIN			C34H50N4O9S	CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	SUYRLXYYZQTJHF-ZZZHQQJRSA-N	No	2.2	690.33	0
137705706	Kaurenoic acid			C20H30O2	CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O	NIKHGUQULKYIGE-IYTRGPQLSA-N	No	5.4	302.225	0
137705902	Ulipristal			C28H35NO3	CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	HKDLNTKNLJPAIY-VPOCLBKWSA-N	No	2.9	433.262	0
137704686	methylcobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-AZCDKEHOSA-L	Yes	NA	1343.588	0
137706369	alpha-Spinasterol			C29H48O	CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C	JZVFJDZBLUFKCA-COQJQJKQSA-N	No	8.3	412.371	0
137705969	Madecassic acid			C30H48O6	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O	PRAUVHZJPXOEIF-HTKBEAEASA-N	No	4.4	504.345	0
137701765	selamectin			C43H63NO11	CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7	AFJYYKSVHJGXSN-QWEUTYJZSA-N	No	5.4	769.44	0
137705914	25,26-Dihydroxyvitamin D3			C27H44O3	CC(CCCC(C)(CO)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	QOWCBCXATJITSI-RETGPGJWSA-N	No	5.1	416.329	0
137705769	14-Deoxy-11,12-didehydroandrographolide			C20H28O4	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O	XMJAJFVLHDIEHF-FNBBUQMSSA-N	No	3.2	332.199	0
137795778	Bactenecin			C63H118N24O13S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)CCCN=C(N)N)C(C)CC)C(C)C)C(C)C	RHISNKCGUDDGEG-JLCOXIEFSA-N	No	-4	1482.875	0
137706493	Denudatin B			C21H24O5	CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC	VDYACOATPFOZIO-CLMIIXDFSA-N	No	3.2	356.162	0
137704851	Gummiferin			C31H44K2O18S2	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)[O-])C(=O)[O-])C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O.[K+].[K+]	FPJGZZYAZUKPAD-NAXUJMQQSA-L	Yes	NA	846.124	0
137706379	19666-76-3			C30H52O3	CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C	PVLHOJXLNBFHDX-OWFHQRGCSA-N	No	6.9	460.392	0
137706591	Tetrahydroalstonine			C21H24N2O3	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45	GRTOGORTSDXSFK-XFWKGRBESA-N	No	2.7	352.179	0
137699687	Umirolimus			C55H87NO14	CCOCCOC1CCC(CC1OC)CC(C)C2CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C(C(CC3CCC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)O2)O)C)OC)C)C)C)OC)O)C)C	YYSFXUWWPNHNAZ-ZJHOZXFLSA-N	No	6.8	985.613	0
137705752	Bruceine D			C20H26O9	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O	JBDMZGKDLMGOFR-RFCUIFJISA-N	No	-2.4	410.158	0
137705337	Alisol B			C30H48O4	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	GBJKHDVRXAVITG-CHCGYSKXSA-N	No	4.8	472.355	0
137705084	Benzoylhypaconine			C31H43NO9	CN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)COC	MDFCJNFOINXVSU-LVRKTUNHSA-N	No	0.3	573.294	0
137795027	Glycoursodeoxycholic acid			C26H43NO5	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	GHCZAUBVMUEKKP-BPHVAALFSA-N	No	4.3	449.314	0
137705465	Ginsenoside Rg5			C42H70O12	CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C	NJUXRKMKOFXMRX-BDFFHYNLSA-N	No	5.4	766.487	0
137795270	GELSEMINE			C20H22N2O2	CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C	NFYYATWFXNPTRM-ASRHKKCNSA-N	No	1.8	322.168	0
137705233	NODOSIN			C20H26O6	CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C	WZYJEEIAFBHYJS-PDMXLEMXSA-N	No	1.5	362.173	0
137704942	Ginsenoside Rh1			C36H62O9	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C	RAQNTCRNSXYLAH-FYBULVOESA-N	No	4.3	638.439	0
137705284	hecogenin			C27H42O4	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1	QOLRLLFJMZLYQJ-XODGCICZSA-N	No	4.8	430.308	0
137699315	60976-49-0			C41H28O27	C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O	JQQBXPCJFAKSPG-AZSQBUALSA-N	No	-0.6	952.082	0
137795566	DEACETYLTAXOL			C45H49NO13	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O	TYLVGQKNNUHXIP-JJHBOYJLSA-N	No	1.9	811.32	0
137698364	Avermectin			C48H72O14	CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C	RRZXIRBKKLTSOM-PKKUKZFLSA-N	No	3.8	872.492	0
137699165	Tildipirosin			C41H71N3O8	CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CCCCC3)C)C)CN4CCCCC4	HNDXPZPJZGTJLJ-UIQXRRRYSA-N	No	4.3	733.524	0
137699105	midecamycin			C41H67NO15	CCC(=O)OC1CC(=O)OC(CC=CC=CC(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	DMUAPQTXSSNEDD-SRYDFXOISA-N	No	2.6	813.451	0
137705593	NBI-98854			C19H29NO3	CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC	WEQLWGNDNRARGE-ARWYELJZSA-N	No	3.2	319.215	0
137704765	lanatoside C			C49H76O20	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O	JAYAGJDXJIDEKI-ZSYRZNFUSA-N	No	0.2	984.493	0
137795731	Clindamycin phosphate			C18H34ClN2O8PS	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	UFUVLHLTWXBHGZ-LSSDANFTSA-N	No	-1.2	504.146	0
137699631	RUTAMYCIN			C44H72O11	CCC1CCC2C(C(CC3(O2)CCC(C(O3)CC(C)O)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	LVWVMRBMGDJZLM-OXPSDXDESA-N	No	6.6	776.507	0
137704870	Methyl protodioscin			C52H86O22	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC	HSSJYSJXBOCKQM-BWPYUMNDSA-N	No	-0.7	1062.561	0
137699572	Bafilomycin B1			C44H65NO13	CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C	KFUFLYSBMNNJTF-FWCNKRCFSA-N	No	5.9	815.446	0
137705962	Actein			C37H56O11	CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C	NEWMWGLPJQHSSQ-QVRZFNCKSA-N	No	3.3	676.382	0
137704816	Ginkgolide C			C20H24O11	CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O	AMOGMTLMADGEOQ-RHWGCCIXSA-N	No	-1.4	440.132	0
137704565	Tenuifolin			C36H56O12	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C	DBJLNNAUDGIUAE-ICLIQXSLSA-N	No	2.2	680.377	0
137795424	Columbin			C20H22O6	CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5	AALLCALQGXXWNA-XFNLYPHXSA-N	No	2.2	358.142	0
137795972	Zederone			C15H18O3	CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C	CVIVANCKIBYAOP-HUUCEWRRSA-N	No	2.5	246.126	0
137705128	NATAMYCIN			C33H47NO13	CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O	NCXMLFZGDNKEPB-KFHXBILPSA-N	No	-1.3	665.305	0
137795822	BRUCEANTIN			C28H36O11	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O	IRQXZTBHNKVIRL-HGSIJYJDSA-N	No	1.7	548.226	0
137706389	Deoxycalyciphylline B			C22H31NO2	CC1CN2C3C(CCC4C3=CCC4)C5(C6(C2C1CC6)CCC(=O)O5)C	NGQSEZXJVMCXSC-LFJSCWONSA-N	No	3.5	341.235	0
137795855	Eudesmin			C22H26O6	COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC	PEUUVVGQIVMSAW-KILAXVPQSA-N	No	2.9	386.173	0
137795135	amiprilose			C14H28ClNO6	CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C.Cl	RJNRORZRFGUAKL-YLDSGJDYSA-N	Yes	NA	341.161	0
137795385	Echitamine			C22H29N2O4+	CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C	AFJPGVUCVDCFPM-MLUUAPOGSA-N	No	0.7	385.213	1
137795484	Silydianin			C25H22O10	COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O	CYGIJEJDYJOUAN-WHEZKLCKSA-N	No	0.8	482.121	0
137706575	Wilforlide A			C30H46O3	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C	HHQJBWYXBWOFJY-PVCUWRLNSA-N	No	6.9	454.345	0
137705952	Hederacoside C			C59H96O26	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O	RYHDIBJJJRNDSX-IFEIHYKZSA-N	No	-2	1220.619	0
137706344	Dulcoside A			C38H60O17	CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)O)O)O)O	CANAPGLEBDTCAF-NEAOSYQSSA-N	No	-0.7	788.383	0
137795371	Enmein			C20H26O6	CC1(C(CC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)O)C	MQOJPNKACWKUGI-XORMYPMUSA-N	No	1.8	362.173	0
137795339	Vincosamide			C26H30N2O8	C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4	LBRPLJCNRZUXLS-VYCWCGKTSA-N	No	0.4	498.2	0
137699600	Concanamycin B			C45H73NO14	CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)O)C)C)OC)O)O)OC3CC(C(C(O3)C)OC(=O)N)O)C	AQXXGIBOZQZSAT-XKWRAMEMSA-N	No	5.6	851.503	0
137699109	DALFOPRISTIN			C34H50N4O9S	CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	SUYRLXYYZQTJHF-YKCZBIFESA-N	No	2.2	690.33	0
137704402	3-Formylrifamycin SV			C38H47NO13	CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=C2C=O)O)O)C	BBNQHOMJRFAQBN-VSKASUNLSA-N	No	4.9	725.305	0
137795541	Pseudoginsenoside F11			C42H72O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O	JBGYSAVRIDZNKA-CXYZVIKQSA-N	No	1.9	800.492	0
137706510	Eupalinolide B			C24H30O9	CC1=CC2C(C(CC(=CCC1OC(=O)C)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2	HPWMABTYJYZFLK-OEXSPLCWSA-N	No	1.2	462.189	0
137706625	(3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol			C19H32O3	CC12CCC3C(C1CCC2O)CC(C4C3(CCC(C4)O)C)O	OFAZPSYXUKIJIK-FMOPQVGFSA-N	No	2.8	308.235	0
137705062	Neogambogic acid			C38H46O9	CC(=CCCC1(CC(C2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)O)C)C	BLDWFKHVHHINGR-UDDOHQHRSA-N	No	6.3	646.314	0
137705328	PLEUROMULIN			C22H34O5	CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C	ZRZNJUXESFHSIO-LXTVAFAPSA-N	No	3.5	378.241	0
137795657	Chebulinic acid			C41H32O27	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O	YGVHOSGNOYKRIH-ALZGHFRFSA-N	No	0.7	956.113	0
137795471	Pressinoic acid			C33H42N8O10S2	C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)O)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N	ICSANXSPLDFBSA-MCZOVZSXSA-N	No	-4.4	774.247	0
137704960	34620-76-3			C30H52O26	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)CO)O)O)O)O	FJCUPROCOFFUSR-WQKVCHJYSA-N	No	-11.5	828.275	0
137705533	(3R,3AS,3a1R,6R,6aS,9S,10aS)-3,6,9-trimethyldecahydro-2H-3a1,9-epoxyoxepino[4,3,2-ij]isochromen-2-one			C15H22O4	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(O4)C)C	ZQGMLVQZBIKKMP-IIMHUJIWSA-N	No	2.7	266.152	0
137796136	Astragaloside III			C41H68O14	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C	FVFSMBDVZVUETN-YFLXQTDHSA-N	No	1.3	784.461	0
137706041	2'-O-Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)OC(=O)C7=CC=CC=C7)O	LYPYOTHXDUDQAL-ILFGZSDWSA-N	No	1.2	584.189	0
137699679	64192-56-9			C20H32N2O2	CCCCCCC=CC1C2CC(C1CC=CCCCC(=O)O)N=N2	SRIZDZJPKIYUPZ-WCCGXVMTSA-N	No	5.3	332.246	0
137795436	ingenol			C20H28O5	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO	VEBVPUXQAPLADL-XYMGVRDUSA-N	No	0.2	348.194	0
137705874	511-89-7			C21H26O12	CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O	AOPMSFXOYJXDNJ-OIILBPDOSA-N	No	-1.2	470.142	0
137704782	Oxypaeoniflorin			C23H28O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O	FCHVXNVDFYXLIL-IOHPHQAGSA-N	No	-1.4	496.158	0
137704501	Cycloastragenol			C30H50O5	CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C	WENNXORDXYGDTP-OIAHXOOJSA-N	No	4.4	490.366	0
137795307	Torilin			C22H32O5	CC=C(C)C(=O)OC1CC(C2CC(=O)C(=C2CC1C(C)(C)OC(=O)C)C)C	IQWVFAXBJQKUDH-DEZJSFHJSA-N	No	3.4	376.225	0
137704709	Benzoylpaeoniflorin			C30H32O12	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O	LATYEZNGPQKAIK-KTWUNTGUSA-N	No	0.7	584.189	0
137795517	Handelin			C32H40O8	CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3	SZQWAXGDCUONOB-OLBAHLGLSA-N	No	2.9	552.272	0
137705492	thiostrepton			C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C	NSFFHOGKXHRQEW-HCIWQOHHSA-N	No	0.6	1663.492	0
137705389	Pneumocandin B0			C50H80N8O17	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O	DQXPFAADCTZLNL-DSBXSELYSA-N	No	0.5	1064.564	0
137703299	8-O-Acetylharpagide			C17H26O11	CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C	CAFTUQNGDROXEZ-DLTLAKPNSA-N	No	-2.7	406.148	0
137701623	Tussilagone			C23H34O5	CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C	CFUPNMDNSQIWBB-UDLZDRAISA-N	No	4.1	390.241	0
137705540	Mogroside IIIe			C48H82O19	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C	QATISCJMIITVAB-GOQJFNDMSA-N	No	0.6	962.545	0
137705841	Catalposide			C22H26O12	C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O	UXSACQOOWZMGSE-BNRSMMQNSA-N	No	-1.3	482.142	0
137530057	BI 885578			C29H37N9O	CC1CC2=NN(C(=C2C3=CN=C(N=C13)NC4=NN(C=C4)CCN5CCN(CC5)CCOC)C6=CC=CC=C6)C	KUQOZTZPJMJBMT-OAQYLSRUSA-N	No	2.7	527.312	0
137795116	Glaucocalyxin B			C22H30O5	CC(=O)OC1C2CCC3C1(C(CC4C3(CCC(=O)C4(C)C)C)O)C(=O)C2=C	LSUXOKVMORWDLT-NNHWMABXSA-N	No	2.3	374.209	0
137795396	Kalii Dehydrographolidi Succinas			C28H35KO10	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC(=O)CCC(=O)[O-])OC(=O)CCC(=O)O.[K+]	ASSFASHREXZFDB-ZGGHGNFWSA-M	Yes	NA	570.187	0
137795482	Poncirin			C28H34O14	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O	NLAWPKPYBMEWIR-FTCZTXEVSA-N	No	-0.2	594.195	0
137705996	Gracillin			C45H72O17	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1	YQEMAEKYNNOCBY-MYGKTZIBSA-N	No	1.4	884.477	0
137794965	Alisol B 23-acetate			C32H50O5	CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O	NLOAQXKIIGTTRE-OKOYJMJASA-N	No	5.4	514.366	0
137699564	Acth (1-14)			C77H109N21O20S	CC(C)C(C(=O)NCC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)N	WKVUCFHTERJJRV-UHFFFAOYSA-N	No	-6.8	1679.788	0
137706549	Aconine			C25H41NO9	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)COC	SQMGCPHFHQGPIF-KJFXYFQZSA-N	No	-2.5	499.278	0
137704764	Erythromycin cyclocarbonate			C38H65NO14	CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C	NKLGIWNNVDPGCA-VKEZTSSLSA-N	No	4.1	759.441	0
107754	SCHEMBL517339			C4H10N3O2-	CCN(CC)N(N=O)[O-]	VFZXVONSQCNCAT-UHFFFAOYSA-N	No	0.6	132.077	-1
57383444	1-Methyl 3-(perfluorophenyl) 5-((9-((3-(tert-butoxy)-3-oxopropoxy)methyl)-2,2,16,16-tetramethyl-4,14-dioxo-3,7,11,15-tetraoxaheptadecan-9-yl)carbamoyl)isophthalate			C41H52F5NO14	CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)C1=CC(=CC(=C1)C(=O)OC)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F	HLHFOWSOHJRTBA-UHFFFAOYSA-N	No	4.8	877.331	0
57383443	Bis-dipropoxybiphenyl tetra-isophthalamido tricyclic synthetic lectin dodecacarboxylate			C132H148N12O52-12	CCCOC1=C2CNC(=O)C3=CC(=CC(=C3)C(=O)NC(COCCC(=O)[O-])(COCCC(=O)[O-])COCCC(=O)[O-])C(=O)NCC4=C(C5=CC(=C4)C6=CC7=C(C(=C6)CNC(=O)C8=CC(=CC(=C8)C(=O)NCC9=CC(=CC(=C9OCCC)CNC(=O)C3=CC(=CC(=C3)C(=O)NC(COCCC(=O)[O-])(COCCC(=O)[O-])COCCC(=O)[O-])C(=O)NC7)C(=C2)C=C1CNC(=O)C1=CC(=CC(=C1)C(=O)NC(COCCC(=O)[O-])(COCCC(=O)[O-])COCCC(=O)[O-])C(=O)NC5)C(=O)NC(COCCC(=O)[O-])(COCCC(=O)[O-])COCCC(=O)[O-])OCCC)OCCC	NWWRGRPKHQXUFS-UHFFFAOYSA-B	No	5.7	2733.934	-12
57383441	Anthracenyl phenyl di-isophthalamido monocyclic synthetic lectin hexacarboxylate			C68H68N6O24-6	C1C2=CC=C(CNC(=O)C3=CC(=CC(=C3)C(=O)NC(COCCC(=O)[O-])(COCCC(=O)[O-])COCCC(=O)[O-])C(=O)NCC4=C5C=CC=CC5=C(CNC(=O)C6=CC(=CC(=C6)C(=O)N1)C(=O)NC(COCCC(=O)[O-])(COCCC(=O)[O-])COCCC(=O)[O-])C7=CC=CC=C47)C=C2	CVLNVKHJORVVPH-UHFFFAOYSA-H	No	3.9	1352.428	-6
57383438	Bis-anthracenyl di-isophthalamido monocyclic synthetic lectin hexacarboxylate			C76H72N6O24-6	C1C2=C3C=CC=CC3=C(CNC(=O)C4=CC(=CC(=C4)C(=O)NC(COCCC(=O)[O-])(COCCC(=O)[O-])COCCC(=O)[O-])C(=O)NCC5=C6C=CC=CC6=C(CNC(=O)C7=CC(=CC(=C7)C(=O)N1)C(=O)NC(COCCC(=O)[O-])(COCCC(=O)[O-])COCCC(=O)[O-])C8=CC=CC=C58)C9=CC=CC=C29	UGZVJWRIFFWZIU-UHFFFAOYSA-H	No	6.4	1452.46	-6
54471021	1-Methyl 3,5-bis(perfluorophenyl) benzene-1,3,5-tricarboxylate			C22H6F10O6	COC(=O)C1=CC(=CC(=C1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F)C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F	XIJCFPJBCLYMSX-UHFFFAOYSA-N	No	5.6	556	0
12188680	Bis(perfluorophenyl) 5-((9-((3-(tert-butoxy)-3-oxopropoxy)methyl)-2,2,16,16-tetramethyl-4,14-dioxo-3,7,11,15-tetraoxaheptadecan-9-yl)carbamoyl)isophthalate			C46H49F10NO14	CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)C1=CC(=CC(=C1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F)C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F	IBYKMKUZDMZRKX-UHFFFAOYSA-N	No	6.9	1029.299	0
11481774	9,10-bis(aminomethyl)anthracene			C16H16N2	C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2CN)CN	NNAIIURJGYYAKE-UHFFFAOYSA-N	No	2.7	236.131	0
11249159	175724-30-8			C25H47NO9	CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)N	KPXODPHVWBQJEG-UHFFFAOYSA-N	No	1.2	505.325	0
71075391	SCHEMBL14122052			C24H19F3N2O	CC(C1=CC=C(C=C1)F)NC(=O)C2=CC3=C(C=C2)N(C=C3)CC4=C(C=C(C=C4)F)F	BZCVWUCLNMTRBT-UHFFFAOYSA-N	No	5.1	408.145	0
71075321	CHEMBL3678098			C27H26F2N2O	CCC(C1=CC=CC=C1)NC(=O)C2=CC3=C(C=C2)N(C(=C3C)C)CC4=C(C=C(C=C4)F)F	BLRMZPQNLCVHEV-UHFFFAOYSA-N	No	6.3	432.201	0
21804	Chlorpyrifos oxon			C9H11Cl3NO4P	CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl	OTMOUPHCTWPNSL-UHFFFAOYSA-N	No	3.5	332.949	0
4778	phenylarsine oxide			C6H5AsO	C1=CC=C(C=C1)[As]=O	BQVCCPGCDUSGOE-UHFFFAOYSA-N	No	NA	167.956	0
5971	ALLYL ISOTHIOCYANATE	"D02818;C19317"	HMDB0005843	C4H5NS	C=CCN=C=S	ZOJBYZNEUISWFT-UHFFFAOYSA-N	No	2.4	99.014	0
72390	Procysteine			C4H5NO3S	C1C(NC(=O)S1)C(=O)O	BMLMGCPTLHPWPY-REOHCLBHSA-N	No	-0.1	146.999	0
6527	TRI-O-CRESYL PHOSPHATE			C21H21O4P	CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C	YSMRWXYRXBRSND-UHFFFAOYSA-N	No	6.1	368.118	0
1548910	cis-resveratrol		HMDB0034118	C14H12O3	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O	LUKBXSAWLPMMSZ-UPHRSURJSA-N	No	3.1	228.079	0
516902	SODIUM CHLORATE	C18765		ClNaO3	[O-]Cl(=O)=O.[Na+]	YZHUMGUJCQRKBT-UHFFFAOYSA-M	Yes	NA	105.943	0
104770	Chlorate			ClO3-	[O-]Cl(=O)=O	XTEGARKTQYYJKE-UHFFFAOYSA-M	No	1.5	82.954	-1
71770713	Synercid			C87H117N13O19S2	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C.CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)C2=O)O)C)C)C(C)C	PPKJUHVNTMYXOD-PZGPJMECSA-N	Yes	NA	1711.803	0
11979535	Pristinamycin			C71H84N10O17	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C.CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C	MVTQIFVKRXBCHS-FHWPYUEJSA-N	Yes	NA	1348.602	0
57026	CLENTIAZEM			C22H25ClN2O4S	CC(=O)OC1C(SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC	GYKFWCDBQAFCLJ-RTWAWAEBSA-N	No	3.7	448.122	0
3024	dibromomethane			CH2Br2	C(Br)Br	FJBFPHVGVWTDIP-UHFFFAOYSA-N	No	1.8	173.85	0
102599466	HBS-1			C45H75N13O14	CC(C)CC1C(=O)N(CCC=CCCC(=O)NC(C(=O)N1)CCC(=O)O)C(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)N	RRYZGGKEYFCFRF-XRWLUPBPSA-N	No	-2.7	1021.556	0
9812414	Heparin sulphate		HMDB0001394	C12H21NO20S3	C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O	OHJKXVLJWUPWQG-PNRHKHKDSA-N	No	-6	594.982	0
121858	4812-40-2			C6H9N3O4	C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-]	AEHPOYAOLCAMIU-UHFFFAOYSA-N	No	-1.3	187.059	0
16072177	Craviten			C32H50Cl2N2O10	CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)N(C)CCN(C)C(CC)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl.Cl	NNSPSTCLUNWYSE-WLKYSPGFSA-N	Yes	NA	692.284	0
22129	2-Aminobutan-1-ol			C4H11NO	CCC(CO)N	JCBPETKZIGVZRE-UHFFFAOYSA-N	No	-0.4	89.084	0
11308	2,3,4-TRIMETHOXYBENZOIC ACID		HMDB0142083	C10H12O5	COC1=C(C(=C(C=C1)C(=O)O)OC)OC	HZNQSWJZTWOTKM-UHFFFAOYSA-N	No	1.7	212.068	0
133001	CHEMBL91806			C20H25N5O	COC1=CC=CC=C1N2CCN(CC2)CCCN3C4=CC=CC=C4N=N3	CMDFESOYJXRUSW-UHFFFAOYSA-N	No	3.2	351.206	0
7625	3-Phenylpropanamide			C9H11NO	C1=CC=C(C=C1)CCC(=O)N	VYIBCOSBNVFEIW-UHFFFAOYSA-N	No	0.9	149.084	0
65193	Basic Red 1:1			C27H29ClN2O3	CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OC)C)C.[Cl-]	GOVUVIWZMYRXMY-UHFFFAOYSA-N	Yes	NA	464.187	0
455658	Chlorohemin			C34H32ClFeN4O4	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]	BTIJJDXEELBZFS-UHFFFAOYSA-K	Yes	NA	651.146	0
73755113	Sn Protoporphyrin			C34H32N4O4Sn	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C1[N-]2)C=C)C)[N-]4)C=C)C)C)CCC(=O)O)CCC(=O)O.[Sn+4]	VWEYNEFKXXWVHZ-IBPJAKCHSA-N	Yes	NA	680.145	0
3902	letrozole	"C08163;D00964"	HMDB0015141	C17H11N5	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3	HPJKCIUCZWXJDR-UHFFFAOYSA-N	No	2.7	285.101	0
5311017	benzphetamine		HMDB0015003	C17H21N	CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2	YXKTVDFXDRQTKV-HNNXBMFYSA-N	No	4.1	239.167	0
129633480	dibutyryl adenosine			C18H25N5O6	CCCC(=O)C(C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)(C(=O)CCC)O	YBPWNFMPWVRSOD-QDEZUTFSSA-N	No	0.1	407.18	0
1549120	epalrestat	D01688		C15H13NO3S2	CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CC(=O)O	CHNUOJQWGUIOLD-NFZZJPOKSA-N	No	3.8	319.034	0
130872	Fructose 3-phosphate			C6H13O9P	C(C(C(C(C(=O)CO)OP(=O)(O)O)O)O)O	NFKVQPCCMLVBGQ-UYFOZJQFSA-N	No	-4.3	260.03	0
2723800	477-73-6	C19919		C20H19ClN4	CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4.[Cl-]	OARRHUQTFTUEOS-UHFFFAOYSA-N	Yes	NA	350.13	0
24458	Iron dichloride			Cl2Fe	Cl[Fe]Cl	NMCUIPGRVMDVDB-UHFFFAOYSA-L	No	NA	125.873	0
83254	2-Phenylbenzamide			C13H11NO	C1=CC=C(C=C1)C2=CC=CC=C2C(=O)N	GTKIGDZXPDCIKR-UHFFFAOYSA-N	No	2.2	197.084	0
86672916	potassium hydrogen			H2K	[HH].[K]	BDRTVPCFKSUHCJ-UHFFFAOYSA-N	Yes	NA	40.979	0
23676735	Potassium hydrogen phthalate			C8H5KO4	C1=CC=C(C(=C1)C(=O)O)C(=O)[O-].[K+]	IWZKICVEHNUQTL-UHFFFAOYSA-M	Yes	NA	203.982	0
4645224	2-carboxybenzoate			C8H5O4-	C1=CC=C(C(=C1)C(=O)O)C(=O)[O-]	XNGIFLGASWRNHJ-UHFFFAOYSA-M	No	1.4	165.019	-1
68870	Tianeptine	D02575	HMDB0042038	C21H25ClN2O4S	CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O	JICJBGPOMZQUBB-UHFFFAOYSA-N	No	1.2	436.122	0
125377	RB 6145			C8H14Br2N4O3	C1=CN(C(=N1)[N+](=O)[O-])CC(CNCCBr)O.Br	XPBJPGMCFKYBBV-UHFFFAOYSA-N	Yes	NA	373.941	0
44150295	Intensify			CH7AlN2O3S	C(#N)[S-].[NH4+].[OH-].[OH-].[OH-].[Al+3]	ZDWVCVLZISUOFV-UHFFFAOYSA-K	Yes	NA	153.999	0
85217	4-Methoxy-1-naphthaldehyde			C12H10O2	COC1=CC=C(C2=CC=CC=C21)C=O	MVXMNHYVCLMLDD-UHFFFAOYSA-N	No	3.1	186.068	0
76991	6-Methoxy-2-naphthaldehyde			C12H10O2	COC1=CC2=C(C=C1)C=C(C=C2)C=O	VZBLASFLFFMMCM-UHFFFAOYSA-N	No	2.9	186.068	0
91475	Tetrahydrodeoxycorticosterone			C21H34O3	CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O	CYKYBWRSLLXBOW-SIDISFDHSA-N	No	4.2	334.251	0
23665404	SODIUM ACETATE TRIHYDRATE	D01779		C2H9NaO5	CC(=O)[O-].O.O.O.[Na+]	AYRVGWHSXIMRAB-UHFFFAOYSA-M	Yes	NA	136.035	0
44362115	GTPL6967			C208H343N59O64S2	CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC3=CNC=N3)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)N	PNMZQWKBJIQQJL-FAUHKOHMSA-N	No	-14.8	4757.491	0
91270	MOEXIPRIL	"C07704;D08225"	HMDB0014829	C27H34N2O7	CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC(=C(C=C3CC2C(=O)O)OC)OC	UWWDHYUMIORJTA-HSQYWUDLSA-N	No	1.2	498.237	0
55331	Moexiprilat			C25H30N2O7	CC(C(=O)N1CC2=CC(=C(C=C2CC1C(=O)O)OC)OC)NC(CCC3=CC=CC=C3)C(=O)O	CMPAGYDKASJORH-YSSFQJQWSA-N	No	0.5	470.205	0
4887	Pranlukast	D08408		C27H23N5O4	C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5	NBQKINXMPLXUET-UHFFFAOYSA-N	No	4.2	481.175	0
5362417	Candoxatril	D01070	HMDB0014754	C29H41NO7	COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3	ZTWZVMIYIIVABD-RZMWZJFBSA-N	No	4	515.288	0
71301	Nebivolol		HMDB0015594	C22H25F2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O	KOHIRBRYDXPAMZ-UHFFFAOYSA-N	No	3	405.175	0
9844194	Nebivolol	D05127		C22H25F2NO4	C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O	KOHIRBRYDXPAMZ-YHDSQAASSA-N	No	3	405.175	0
6433212	Prostavasin			C20H34O5	CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O	GMVPRGQOIOIIMI-ZWLIRFKBSA-N	No	3.2	354.241	0
8814	4-tert-Octylphenol	C14205	HMDB0013825	C14H22O	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O	ISAVYTVYFVQUDY-UHFFFAOYSA-N	No	5	206.167	0
7927	1,3-DIBROMOBENZENE			C6H4Br2	C1=CC(=CC(=C1)Br)Br	JSRLURSZEMLAFO-UHFFFAOYSA-N	No	3.8	235.866	0
91580	Trimethylselenonium	C18872	HMDB0042052	C3H9Se+	C[Se+](C)C	BWJVPBNHAHLFAZ-UHFFFAOYSA-N	No	NA	124.987	1
99920	Adenosine, periodate oxidized			C10H11N5O4	C1=NC2=C(C(=N1)N)N=CN2C(C=O)OC(CO)C=O	ILMNSCQOSGKTNZ-UHFFFAOYSA-N	No	-1.6	265.081	0
23672589	Diatrizoate sodium	D01013		C11H8I3N2NaO4	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)NC(=O)C)I.[Na+]	ZEYOIOAKZLALAP-UHFFFAOYSA-M	Yes	NA	635.752	0
4421	nalidixic acid	"C05079;D00183"	HMDB0014917	C12H12N2O3	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	MHWLWQUZZRMNGJ-UHFFFAOYSA-N	No	1.4	232.085	0
12176	Ethyl 2-aminoacetate			C4H9NO2	CCOC(=O)CN	NTNZTEQNFHNYBC-UHFFFAOYSA-N	No	-0.4	103.063	0
54057918	trihydroxystilbene			C14H12O3	C1=CC=C(C=C1)C=CC2=C(C(=C(C=C2)O)O)O	LXOPCHVYWBGPND-UHFFFAOYSA-N	No	3.1	228.079	0
610479	tolfenamic acid	D01183	HMDB0042043	C14H12ClNO2	CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O	YEZNLOUZAIOMLT-UHFFFAOYSA-N	No	5.2	261.056	0
19910	NITROXOLINE	D07245	HMDB0015491	C9H6N2O3	C1=CC2=C(C=CC(=C2N=C1)O)[N+](=O)[O-]	RJIWZDNTCBHXAL-UHFFFAOYSA-N	No	2.1	190.038	0
71969	Romifidine	D08487		C9H9BrFN3	C1CN=C(N1)NC2=C(C=CC=C2Br)F	KDPNLRQZHDJRFU-UHFFFAOYSA-N	No	1.4	256.996	0
71311215	Polyamide			C18H35N3O3	C(CCC=O)CCNC(=O)CCCCCNC(=O)CCCCCN	HKJOYARIOKGODS-UHFFFAOYSA-N	No	0.4	341.268	0
104807	WR 1065	C07651		C5H14N2S	C(CN)CNCCS	YHPLKWQJMAYFCN-UHFFFAOYSA-N	No	-0.5	134.088	0
5668	Isovincamine			C21H26N2O3	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O	RXPRRQLKFXBCSJ-UHFFFAOYSA-N	No	2.9	354.194	0
132430	Halomon	C19916		C10H15Br2Cl3	CC(C)(C(CCC(CBr)(C(=C)Cl)Cl)Br)Cl	OVLCIYBVQSJPKK-PSASIEDQSA-N	No	5.2	399.859	0
1177	58-96-8			C9H12N2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DRTQHJPVMGBUCF-UHFFFAOYSA-N	No	-2	244.07	0
18323	Spongouridine	C16745		C9H12N2O6	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O	DRTQHJPVMGBUCF-CCXZUQQUSA-N	No	-2	244.07	0
5311497	vinorelbine	D08680		C45H54N4O8	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	GBABOYUKABKIAF-IELIFDKJSA-N	No	3.6	778.394	0
68539	Clomipramine hydrochloride	D00811		C19H24Cl2N2	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl.Cl	WIMWMKZEIBHDTH-UHFFFAOYSA-N	Yes	NA	350.132	0
3076	34933-06-7			C22H26N2O4S	CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC	HSUGRBWQSSZJOP-UHFFFAOYSA-N	No	3.1	414.161	0
3048102	IN 215			C20H27Br2N3	CC1=[N+](C=CC2=C1N=C3C2C=CC=C3)CCC[N+]4(CCCC4)C.[Br-].[Br-]	HXEUYTYCYGECQO-UHFFFAOYSA-L	Yes	NA	469.055	0
3082052	Phosphoribosylamine			C5H12NO7P	C(C1C(C(C(O1)N)O)O)OP(=O)(O)O	SKCBPEVYGOQGJN-SOOFDHNKSA-N	No	-6.2	229.035	0
11969542	Cinobufagin	C16931		C26H34O6	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)O)C)C)C6=COC(=O)C=C6	SCULJPGYOQQXTK-OLRINKBESA-N	No	3.3	442.236	0
6917974	Resibufogenin			C24H32O4	CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O	ATLJNLYIJOCWJE-CWMZOUAVSA-N	No	3.7	384.23	0
9547215	bufalin	C16922		C24H34O4	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O	QEEBRPGZBVVINN-BMPKRDENSA-N	No	3.2	386.246	0
449462	2-DEOXY-2-AMINOGALACTOSE			C6H13NO5	C(C1C(C(C(C(O1)O)N)O)O)O	MSWZFWKMSRAUBD-VFUOTHLCSA-N	No	-2.8	179.079	0
12901	Phosmet	"D08372;C18756"		C11H12NO4PS2	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O	LMNZTLDVJIUSHT-UHFFFAOYSA-N	No	2.8	316.995	0
130560	Zincov			C12H22N4O5	CC(C)CC(C(=O)NC(C)C(=O)NCC(=O)N)C(=O)NO	FGSNBBSHVNLDMX-JAMMHHFISA-N	No	-1.1	302.159	0
94701	diprotin A			C17H31N3O4	CCC(C)C(C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)O)N	JNTMAZFVYNDPLB-PEDHHIEDSA-N	No	-1	341.231	0
3033825	LEVOSIMENDAN	D04720	HMDB0015058	C14H12N6O	CC1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N	WHXMKTBCFHIYNQ-SECBINFHSA-N	No	2.3	280.107	0
444041	beta-CYCLODEXTRIN	"C13183;D02401"		C42H70O35	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O	WHGYBXFWUBPSRW-FOUAGVGXSA-N	No	-15	1134.37	0
1385867	triethylammonium			C6H16N+	CC[NH+](CC)CC	ZMANZCXQSJIPKH-UHFFFAOYSA-O	No	1.4	102.128	1
165295	Triethylammonium acetate			C8H19NO2	CCN(CC)CC.CC(=O)O	AVBGNFCMKJOFIN-UHFFFAOYSA-N	Yes	NA	161.142	0
60867	Simendan			C14H12N6O	CC1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N	WHXMKTBCFHIYNQ-UHFFFAOYSA-N	No	2.3	280.107	0
129892840	Complex E			C16H12F3N3OPd	CC#N.C1=CC=NC(=C1)C(=NCC2=C(C=CC=[C-]2)C(F)(F)F)[O-].[Pd+2]	PPEUSXBTYYDJRZ-UHFFFAOYSA-M	Yes	NA	424.997	0
70549	Trimethylolmelamine			C6H12N6O3	C(NC1=NC(=NC(=N1)NCO)NCO)O	USDJGQLNFPZEON-UHFFFAOYSA-N	No	-0.8	216.097	0
68876	Cloricromen	D07139		C20H26ClNO5	CCN(CC)CCC1=C(C2=C(C(=C(C=C2)OCC(=O)OCC)Cl)OC1=O)C	GYNNRVJJLAVVTQ-UHFFFAOYSA-N	No	3.8	395.15	0
259	bromide	C01324	HMDB0002500	Br-	[Br-]	CPELXLSAUQHCOX-UHFFFAOYSA-M	No	1	78.918	-1
253881	SODIUM BROMIDE	D02055		BrNa	[Na+].[Br-]	JHJLBTNAGRQEKS-UHFFFAOYSA-M	Yes	NA	101.908	0
65181	X-Gal			C14H15BrClNO6	C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br	OPIFSICVWOWJMJ-AEOCFKNESA-N	No	1.2	406.977	0
16362	pimozide	"C07566;D00560"	HMDB0015232	C28H29F2N3O	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	YVUQSNJEYSNKRX-UHFFFAOYSA-N	No	6.3	461.228	0
3324	famciclovir	D00317	HMDB0014570	C14H19N5O4	CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C	GGXKWVWZWMLJEH-UHFFFAOYSA-N	No	0	321.144	0
129689608	fructose pyruvate			C9H14O9	CC(=O)C(=O)OC1C(C(C(C(O1)(CO)O)O)O)O	SLKOZBGMPNJVPO-AOIRKUSSSA-N	No	-2.9	266.064	0
129679394	fructose pyruvate lactate			C12H18O12	CC(=O)C(=O)OOC(=O)C(C)(C1C(C(C(C(O1)(CO)O)O)O)O)O	JMAQAFHLCQXGHF-BFBOQWQESA-N	No	-2.8	354.08	0
44148404	Polystyrene polyamine copolymer			C24H34N2	CCNCCNCC.C=CC1=CC=CC=C1.C=CC1=CC=C(C=C1)C=C	YEYDAIAHOPEEJI-UHFFFAOYSA-N	Yes	NA	350.272	0
10996	Butyl nitrite		HMDB0031329	C4H9NO2	CCCCON=O	JQJPBYFTQAANLE-UHFFFAOYSA-N	No	1.3	103.063	0
24705	OCTAMETHYLTRISILOXANE	C07261		C8H24O2Si3	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	CXQXSVUQTKDNFP-UHFFFAOYSA-N	No	NA	236.108	0
123913	Glycyl-l-glutamine			C7H13N3O4	C(CC(=O)N)C(C(=O)O)NC(=O)CN	PNMUAGGSDZXTHX-BYPYZUCNSA-N	No	-4.6	203.091	0
68555	Ibopamine	D04488	HMDB0041906	C17H25NO4	CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C	WDKXLLJDNUBYCY-UHFFFAOYSA-N	No	2.9	307.178	0
7418	3-Methylbenzoic acid	C07211	HMDB0062810	C8H8O2	CC1=CC=CC(=C1)C(=O)O	GPSDUZXPYCFOSQ-UHFFFAOYSA-N	No	2.4	136.052	0
3037582	galactaric acid	C00879	"HMDB0000639;HMDB0029881"	C6H10O8	C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O	DSLZVSRJTYRBFB-DUHBMQHGSA-N	No	-2.5	210.038	0
439184	ribulose-5-phosphate	C00199	HMDB0000618	C5H11O8P	C(C(C(C(=O)CO)O)O)OP(=O)(O)O	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	No	-3.7	230.019	0
115015	S-Sulfocysteine	C05824	HMDB0000731	C3H7NO5S2	C(C(C(=O)O)N)SS(=O)(=O)O	NOKPBJYHPHHWAN-REOHCLBHSA-N	No	-4	200.977	0
875	tartaric acid		"HMDB0059916;HMDB0062642"	C4H6O6	C(C(C(=O)O)O)(C(=O)O)O	FEWJPZIEWOKRBE-UHFFFAOYSA-N	No	-1.9	150.016	0
56842208	N-6 Fatty Acids			C38H64O4	CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCC=CCC=CCCCC(=O)O	ZCDMRPMKAQLWAO-PZLFCYFRSA-N	Yes	NA	584.48	0
44176376	Sphingomyelins			C24H50N2O6P+	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC=O)O	LRYZPFWEZHSTHD-HEFFAWAOSA-O	No	5	493.341	1
20484	FRUCTOSAMINE		HMDB0002030	C6H13NO5	C1C(C(C(C(O1)(CN)O)O)O)O	IXZISFNWUWKBOM-ARQDHWQXSA-N	No	-3.1	179.079	0
440049	D-Mannosamine	C03570		C6H13NO5	C(C1C(C(C(C(O1)O)N)O)O)O	MSWZFWKMSRAUBD-CBPJZXOFSA-N	No	-2.8	179.079	0
5280360	Prostaglandin E2	"C00584;D00079"	HMDB0001220	C20H32O5	CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O	XEYBRNLFEZDVAW-ARSRFYASSA-N	No	2.8	352.225	0
5283137	thromboxane B2		HMDB0003252	C20H34O6	CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O	XNRNNGPBEPRNAR-JQBLCGNGSA-N	No	2.4	370.236	0
448457	prostaglandin D2	C00696	HMDB0001403	C20H32O5	CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O	BHMBVRSPMRCCGG-OUTUXVNYSA-N	No	2.6	352.225	0
14296	2,3,5,6-Tetramethylpyrazine		HMDB0036584	C8H12N2	CC1=C(N=C(C(=N1)C)C)C	FINHMKGKINIASC-UHFFFAOYSA-N	No	1.3	136.1	0
135418368	IP 10			C13H10N4O3S	CC1=NSC2=C1C(=O)N(C(=O)N2)N=CC3=CC=C(C=C3)O	ALZDMJPUQGYCAX-MKMNVTDBSA-N	No	1.7	302.047	0
3246941	168982-69-2	C21201		C16H27NO4	CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O	PHSRRHGYXQCRPU-AWEZNQCLSA-N	No	4.1	297.194	0
519543	Bis(trimethylsilyl) oxalate			C8H18O4Si2	C[Si](C)(C)OC(=O)C(=O)O[Si](C)(C)C	DDCDOSJHFOGNRO-UHFFFAOYSA-N	No	NA	234.074	0
520988	Butanedioic acid, bis(trimethylsilyl) ester			C10H22O4Si2	C[Si](C)(C)OC(=O)CCC(=O)O[Si](C)(C)C	QUUDZINXVRFXLB-UHFFFAOYSA-N	No	NA	262.106	0
5353016	Fumaric acid, bis(trimethylsilyl) ester			C10H20O4Si2	C[Si](C)(C)OC(=O)C=CC(=O)O[Si](C)(C)C	OITVFMRNHJZOHF-BQYQJAHWSA-N	No	NA	260.09	0
56842239	Epanova			C60H92O6	CCC=CCC=CCC=CCCCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O	QPEOIOLHJXXJFN-GNGJDXFDSA-N	Yes	NA	908.689	0
188979	2-(hydroxymethyl)butanoic acid		HMDB0000396	C5H10O3	CCC(CO)C(=O)O	ZMZQVAUJTDKQGE-UHFFFAOYSA-N	No	0	118.063	0
500	4-Guanidinobutyric acid	C01035	HMDB0003464	C5H11N3O2	C(CC(=O)O)CN=C(N)N	TUHVEAJXIMEOSA-UHFFFAOYSA-N	No	-1.5	145.085	0
65072	L-Homocitrulline	C02427	HMDB0000679	C7H15N3O3	C(CCNC(=O)N)CC(C(=O)O)N	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	No	-3.9	189.111	0
441447	Homostachydrine		HMDB0033433	C8H15NO2	C[N+]1(CCCCC1C(=O)[O-])C	XULZWQRXYTVUTE-ZETCQYMHSA-N	No	1.4	157.11	0
76406	N-Acetyl-beta-alanine	C01073	HMDB0061880	C5H9NO3	CC(=O)NCCC(=O)O	LJLLAWRMBZNPMO-UHFFFAOYSA-N	No	-1	131.058	0
2000	N-Acetyl-DL-phenylalanine			C11H13NO3	CC(=O)NC(CC1=CC=CC=C1)C(=O)O	CBQJSKKFNMDLON-UHFFFAOYSA-N	No	0.6	207.09	0
152204	Ac-thr-oh		HMDB0062557	C6H11NO4	CC(C(C(=O)O)NC(=O)C)O	PEDXUVCGOLSNLQ-WUJLRWPWSA-N	No	-0.9	161.069	0
11615528	o-Tolyl sulfate			C7H8O4S	CC1=CC=CC=C1OS(=O)(=O)O	CYGSXDXRHXMAOV-UHFFFAOYSA-N	No	1.8	188.014	0
7427	trehalose	C01083	"HMDB0000975;HMDB0029880"	C12H22O11	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O	HDTRYLNUVZCQOY-LIZSDCNHSA-N	No	-4.2	342.116	0
71296207	1-palmitoylglycerophosphoinositol		"HMDB0061695;HMDB0062714"	C25H49O12P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O	UOXRPRZMAROFPH-IESLQMLBSA-N	No	2.3	572.296	0
16035470	2-Arachidonoylglycerophosphocholine		HMDB0061699	C28H51NO7P+	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COP(=O)(O)OCC[N+](C)(C)C	IGJKYDBBINVMLH-SNPVRQPZSA-O	No	4.8	544.34	1
26612	3-Hydroxydecanoic acid		HMDB0002203	C10H20O3	CCCCCCCC(CC(=O)O)O	FYSSBMZUBSBFJL-UHFFFAOYSA-N	No	2.5	188.141	0
222528	DEOXYCHOLIC ACID	"C04483;D10781"	HMDB0000626	C24H40O4	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	KXGVEGMKQFWNSR-LLQZFEROSA-N	No	4.9	392.293	0
6991984	dodecanedioate			C12H20O4-2	C(CCCCCC(=O)[O-])CCCCC(=O)[O-]	TVIDDXQYHWJXFK-UHFFFAOYSA-L	No	4.5	228.136	-2
5283820	HYODEOXYCHOLIC ACID	C15517		C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-SIBKNCMHSA-N	No	4.9	392.293	0
440071	Taurolithocholate sulfate	C03642	HMDB0002580	C26H45NO8S2	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C	HSNPMXROZIQAQD-GBURMNQMSA-N	No	4.5	563.259	0
259583	dl-Alanyl-dl-leucine		HMDB0028691	C9H18N2O3	CC(C)CC(C(=O)O)NC(=O)C(C)N	RDIKFPRVLJLMER-UHFFFAOYSA-N	No	-2.8	202.132	0
92843	Glycyl-L-leucine	C02155	HMDB0000759	C8H16N2O3	CC(C)CC(C(=O)O)NC(=O)CN	DKEXFJVMVGETOO-LURJTMIESA-N	No	-2.3	188.116	0
92829	Glycyl-L-tyrosine		HMDB0028853	C11H14N2O4	C1=CC(=CC=C1CC(C(=O)O)NC(=O)CN)O	XBGGUPMXALFZOT-VIFPVBQESA-N	No	-3.3	238.095	0
6992310	H-LEU-PHE-OH			C15H22N2O3	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N	KFKWRHQBZQICHA-STQMWFEESA-N	No	-1.1	278.163	0
69726	1-Methyluric acid	C16359	HMDB0003099	C6H6N4O3	CN1C(=O)C2=C(NC(=O)N2)NC1=O	QFDRTQONISXGJA-UHFFFAOYSA-N	No	-0.6	182.044	0
132280943	3-ethylphenylsulfate			C16H18O4S	CCC1=CC(=CC=C1)OS(=O)(=O)OC2=CC=CC(=C2)CC	QVCXMFPGIGXNEZ-UHFFFAOYSA-N	No	4.9	306.093	0
151012	2482-25-9		HMDB0013678	C9H9NO4	C1=CC(=CC=C1C(=O)NCC(=O)O)O	ZMHLUFWWWPBTIU-UHFFFAOYSA-N	No	-0.6	195.053	0
10457683	Kanokoside A	C17428		C21H32O12	CC(C)CC(=O)OC1C2C(C3C(C2(CO)O)O3)C(=CO1)COC4C(C(C(C(O4)CO)O)O)O	CHSDMOZSQFIUGK-MZHNZBIYSA-N	No	-2.7	476.189	0
82755	Hydroxytyrosol		HMDB0005784	C8H10O3	C1=CC(=C(C=C1CCO)O)O	JUUBCHWRXWPFFH-UHFFFAOYSA-N	No	-0.7	154.063	0
44258095	Luteolin 7-glucuronide-4'-rhamnoside			C27H28O16	CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3=CC(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O)O)O	PYKXXYKNFWZUIX-FVEIQTJESA-N	No	-0.6	608.138	0
101519310	Genistein 4',7-diglucuronide		HMDB0041736	C27H26O17	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O	DFJSPRNCKDBZIJ-MWBUVXCNSA-N	No	-0.4	622.117	0
11425048	2-(acetylsulfamoyl)benzoic Acid			C9H9NO5S	CC(=O)NS(=O)(=O)C1=CC=CC=C1C(=O)O	ADVANFQVCYCSNR-UHFFFAOYSA-N	No	0.2	243.02	0
152441	Aspartyl phosphate	C03082		C4H8NO7P	C(C(C(=O)O)N)C(=O)OP(=O)(O)O	IXZNKTPIYKDIGG-REOHCLBHSA-N	No	-5.2	213.004	0
11954078	3-Dehydro-L-gulonate 6-phosphate	C14899		C6H11O10P	C(C(C(C(=O)C(C(=O)O)O)O)O)OP(=O)(O)O	BDUIIKXSXFDPEC-LWKDLAHASA-N	No	-3.9	274.009	0
196513	6-Hydroxy-5-methoxyindole glucuronide		HMDB0010362	C15H17NO8	COC1=C(C=C2C(=C1)C=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O	NECCHCPFFUXUOB-DKBOKBLXSA-N	No	0.1	339.095	0
24862077	2-Phenylethanol glucuronide		HMDB0010350	C14H18O7	C1=CC=C(C=C1)CCOC2C(C(C(C(O2)C(=O)O)O)O)O	HIXLLXLCNONZRH-BYNIDDHOSA-N	No	0.2	298.105	0
10372299	20:5 Cholesteryl ester			C47H74O2	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	XZFUGMCJZFRBKF-BDJFIEMMSA-N	No	14.9	670.569	0
42608400	22:5 Cholesteryl ester		HMDB0062457	C49H78O2	CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	XOLZNHXNFMEUGA-DCDLNIKOSA-N	No	16	698.6	0
24778868	PC(18:0/22:4(7Z,10Z,13Z,16Z))		HMDB0008054	C48H88NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC	AXZGUCXCTZMPTR-UVGACIQRSA-N	No	14.8	837.625	0
5283497	GPEtn(16:0p/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0005780	C43H74NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	WVGALBKSWOUIEZ-XNHMFJFDSA-N	No	9.9	747.52	0
53479611	GPEtn(40:5)		HMDB0009010	C45H80NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC	DPRXQVIZBLENFV-NPQRSGSQSA-N	No	11.1	793.562	0
24778948	Phosphatidylcholine(38:5)		HMDB0008114	C46H82NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	ZAYXPDDGEIJGGW-VSDNDEBUSA-N	No	12.8	807.578	0
24779388	PC(P-16:0/20:4(5Z,8Z,11Z,14Z))		HMDB0011220	C44H80NO7P	CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	IOYKZPNDXIIXLN-LOQSCQKMSA-N	No	13.2	765.567	0
11757087	LysoPC(20:5)		HMDB0010397	C28H48NO7P	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	PDIGSOAOQOXRDU-WJPZTBRDSA-N	No	4	541.317	0
9545265	1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol			C61H104O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC	YHFIZGHDADTNCU-GLQHQFTRSA-N	No	22.1	932.783	0
24779081	PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))		HMDB0008517	C50H80NO8P	CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	KJZGPYYLCQSOIZ-IHSLHUTLSA-N	No	11.5	853.562	0
6443139	1-O-hexadecyl-2-arachidonyl-sn-glycero-3-phosphocholine			C44H82NO7P	CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	DUUSFCFZBREELS-WWBBCYQPSA-N	No	13	767.583	0
25240373	UNII-M2R9PAF0TV			C57H100O6	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	VVEBTVMJPTZDHO-YQFZQLSNSA-N	No	21	880.752	0
9543722	1-oleoyl-2-linoleoyl-sn-glycerol		HMDB0007219	C39H70O5	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC	BLZVZPYMHLXLHG-JOBMVARSSA-N	No	13.7	618.522	0
9544638	TG(18:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]			C59H102O6	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	CKEOSPBKHRUVTN-CTKOWQHDSA-N	No	21.7	906.768	0
10747814	PC(16:0/20:4(5Z,8Z,11Z,14Z))		HMDB0007982	C44H80NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	IIZPXYDJLKNOIY-JXPKJXOSSA-N	No	12.6	781.562	0
24779390	PC(P-18:0/20:4(5Z,8Z,11Z,14Z))		HMDB0011253	C46H84NO7P	CCCCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	FHHVIBPVBBRLOR-IYACIECVSA-N	No	14.3	793.599	0
71296227	Phosphatidylinositol(36:4)			C45H79O13P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	KIQYUSYSJTUGFZ-UVYWGIEFSA-N	No	9.4	858.526	0
9546749	PE(18:0/18:2(9Z,12Z))		HMDB0008994	C41H78NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC	YDTWOEYVDRKKCR-KNERPIHHSA-N	No	10.8	743.547	0
65076	Cholesterol sulfate	C18043	HMDB0000653	C27H46O4S	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C	BHYOQNUELFTYRT-DPAQBDIFSA-N	No	8.2	466.312	0
52924877	PE(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0009243	C47H82NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	WIFLVHIKWGINAQ-OAVPECNCSA-N	No	11.5	819.578	0
53480667	LysoPE(0:0/18:0)		HMDB0011129	C23H48NO7P	CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN	KIHAGWUUUHJRMS-JOCHJYFZSA-N	No	3.4	481.317	0
10415542	LPC(22:6)		HMDB0010404	C30H50NO7P	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O	LSOWKZULVQWMLY-APPDJCNMSA-N	No	4.6	567.332	0
25240363	1-hexadecanoyl-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol			C55H98O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC	LXAWUIOWWNQCQA-HFHWEOLTSA-N	No	20.9	854.736	0
9544021	TG(16:0/16:1(9Z)/18:2(9Z,12Z))[iso6]			C53H96O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC	HDFLQJUGWGNORO-BJPYDGQASA-N	No	20.5	828.721	0
309	ACONITIC ACID			C6H6O6	C(C(=CC(=O)O)C(=O)O)C(=O)O	GTZCVFVGUGFEME-UHFFFAOYSA-N	No	-1	174.016	0
196	adipic acid	"C06104;D08839"	HMDB0000448	C6H10O4	C(CCC(=O)O)CC(=O)O	WNLRTRBMVRJNCN-UHFFFAOYSA-N	No	0.1	146.058	0
10467	Arachidic acid	C06425	HMDB0002212	C20H40O2	CCCCCCCCCCCCCCCCCCCC(=O)O	VKOBVWXKNCXXDE-UHFFFAOYSA-N	No	8.5	312.303	0
232	DL-Arginine	C02385		C6H14N4O2	C(CC(C(=O)O)N)CN=C(N)N	ODKSFYDXXFIFQN-UHFFFAOYSA-N	No	-4.2	174.112	0
244	benzyl alcohol	"C00556;C03485;D00077"	HMDB0003119	C7H8O	C1=CC=C(C=C1)CO	WVDDGKGOMKODPV-UHFFFAOYSA-N	No	1.1	108.058	0
160514	Cellobiitol			C12H24O11	C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O	VQHSOMBJVWLPSR-WELRSGGNSA-N	No	-5.2	344.132	0
1794427	CHLOROGENIC ACID	C00852	HMDB0003164	C16H18O9	C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	CWVRJTMFETXNAD-JUHZACGLSA-N	No	-0.4	354.095	0
6132	Cytidine 5'-diphosphate	C00112	HMDB0001546	C9H15N3O11P2	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O	ZWIADYZPOWUWEW-XVFCMESISA-N	No	-4.5	403.018	0
91	3-(3-hydroxyphenyl)propanoic acid	C11457	HMDB0000375	C9H10O3	C1=CC(=CC(=C1)O)CCC(=O)O	QVWAEZJXDYOKEH-UHFFFAOYSA-N	No	1.4	166.063	0
227277	DIHYDROABIETIC ACID			C20H32O2	CC(C)C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C	BTAURFWABMSODR-UHFFFAOYSA-N	No	5.5	304.24	0
8182	DODECANE	C08374	HMDB0031444	C12H26	CCCCCCCCCCCC	SNRUBQQJIBEYMU-UHFFFAOYSA-N	No	6.1	170.203	0
8193	1-DODECANOL	C02277	HMDB0011626	C12H26O	CCCCCCCCCCCCO	LQZZUXJYWNFBMV-UHFFFAOYSA-N	No	5.1	186.198	0
17106	L-Fucose	C01019		C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-DHVFOXMCSA-N	No	-2.1	164.068	0
6036	D-Galactose	C00124		C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-SVZMEOIVSA-N	No	-2.6	180.063	0
439746	6-Deoxy-D-Glucose	C02522		C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-GASJEMHNSA-N	No	-2.1	164.068	0
10935	MALEIMIDE	C07272		C4H3NO2	C1=CC(=O)NC1=O	PEEHTFAAVSWFBL-UHFFFAOYSA-N	No	-0.3	97.016	0
117384	2-Methylhexadecanoic acid			C17H34O2	CCCCCCCCCCCCCCC(C)C(=O)O	AXPAUZGVNGEWJD-UHFFFAOYSA-N	No	7.8	270.256	0
14900	1-Palmitoyl-rac-glycerol			C19H38O4	CCCCCCCCCCCCCCCC(=O)OCC(CO)O	QHZLMUACJMDIAE-UHFFFAOYSA-N	No	6.3	330.277	0
439916	N-Acetyl-D-hexosamine	C03136		C8H15NO6	CC(=O)NC1C(C(C(OC1O)CO)O)O	OVRNDRQMDRJTHS-BKJPEWSUSA-N	No	-1.7	221.09	0
5288725	N-Methyl-L-alanine	C02721	HMDB0094692	C4H9NO2	CC(C(=O)O)NC	GDFAOVXKHJXLEI-VKHMYHEASA-N	No	-2.5	103.063	0
12591	NONADECANOIC ACID	C16535	HMDB0000772	C19H38O2	CCCCCCCCCCCCCCCCCCC(=O)O	ISYWECDDZWTKFF-UHFFFAOYSA-N	No	8	298.287	0
8221	Octadecan-1-ol	D01924	HMDB0002350	C18H38O	CCCCCCCCCCCCCCCCCCO	GLDOVTGHNKAZLK-UHFFFAOYSA-N	No	8.4	270.292	0
6998	SALICYLALDEHYDE	C06202	HMDB0034170	C7H6O2	C1=CC=C(C(=C1)C=O)O	SMQUZDBALVYZAC-UHFFFAOYSA-N	No	1.8	122.037	0
1118	SULFURIC ACID	"C00059;D05963"	HMDB0001448	H2O4S	OS(=O)(=O)O	QAOWNCQODCNURD-UHFFFAOYSA-N	No	-1.4	97.967	0
439312	D-Tagatopyranose	C00795		C6H12O6	C1C(C(C(C(O1)(CO)O)O)O)O	LKDRXBCSQODPBY-OEXCPVAWSA-N	No	-2.8	180.063	0
9581	PSEUDOEPHEDRINE HYDROCHLORIDE	D00485		C10H16ClNO	CC(C(C1=CC=CC=C1)O)NC.Cl	BALXUFOVQVENIU-KXNXZCPBSA-N	Yes	NA	201.092	0
6332	Bromoethane	C19354		C2H5Br	CCBr	RDHPKYGYEGBMSE-UHFFFAOYSA-N	No	1.4	107.957	0
75323	2-Hydroxypurine			C5H4N4O	C1=NC(=O)NC2=C1NC=N2	CRIZPXKICGBNKG-UHFFFAOYSA-N	No	-0.5	136.039	0
5464090	Butorphanol tartrate			C25H35NO8	C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O.C(C(C(=O)O)O)(C(=O)O)O	GMTYREVWZXJPLF-AFHUBHILSA-N	Yes	NA	477.236	0
443101	Acriflavine	C11273		C27H25ClN6	C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.[Cl-]	PEJLNXHANOHNSU-UHFFFAOYSA-N	Yes	NA	468.183	0
5362440	indinavir	C07051	HMDB0014369	C36H47N5O4	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5	CBVCZFGXHXORBI-PXQQMZJSSA-N	No	2.8	613.363	0
3213	ellipticine	C09154		C17H14N2	CC1=C2C(=C(C3=C1C=CN=C3)C)C4=CC=CC=C4N2	CTSPAMFJBXKSOY-UHFFFAOYSA-N	No	4.8	246.116	0
445434	Microcystin-LR	C05371		C49H74N10O12	CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C	ZYZCGGRZINLQBL-GWRQVWKTSA-N	No	2.3	994.549	0
3080	DIMERCAPROL	"C02924;D00167"	HMDB0015677	C3H8OS2	C(C(CS)S)O	WQABCVAJNWAXTE-UHFFFAOYSA-N	No	0.2	124.002	0
16212360	sodium fluoroacetate	C18588		C2H2FNaO2	C(C(=O)[O-])F.[Na+]	JGFYQVQAXANWJU-UHFFFAOYSA-M	Yes	NA	99.994	0
5237	FLUOROACETIC ACID	C06108		C2H3FO2	C(C(=O)O)F	QEWYKACRFQMRMB-UHFFFAOYSA-N	No	0.2	78.012	0
2340	benzoyl ecgonine			C16H19NO4	CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O	GVGYEFKIHJTNQZ-UHFFFAOYSA-N	No	-0.3	289.131	0
33478	Pivampicillin	"C11750;D08396"	HMDB0015542	C22H29N3O6S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C	ZEMIJUDPLILVNQ-ZXFNITATSA-N	No	2.9	463.178	0
23565	AMPICILLIN TRIHYDRATE	D01251		C16H25N3O7S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O	RXDALBZNGVATNY-CWLIKTDRSA-N	Yes	NA	403.141	0
21997853	SCHEMBL1683080			C16H19NO6	C1=CC=C(C=C1)C(C(=O)O)(O)O.C1=CC(=C(C=C1CCN)O)O	RCZLYLNHBILOFE-UHFFFAOYSA-N	Yes	NA	321.121	0
65906	Mizolastine	D01117	HMDB0240233	C24H25FN6O	CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)C5=NC=CC(=O)N5	PVLJETXTTWAYEW-UHFFFAOYSA-N	No	3.2	432.207	0
6914273	dantrolene	"C06939;D02347"	HMDB0015350	C14H10N4O5	C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	OZOMQRBLCMDCEG-VIZOYTHASA-N	No	1.7	314.065	0
92305	(-)-verapamil			C27H38N2O4	CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	SGTNSNPWRIOYBX-MHZLTWQESA-N	No	3.8	454.283	0
70691388	UNII-D3FM8FA78T			C171H267N51O53S2	CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)NC(=O)C4CCCN4C(=O)CNC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC6=CNC=N6)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C8CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8)C(C)O)C)C(C)O)CC(=O)N)NC(=O)C(CCCCN)N	TZIRZGBAFTZREM-MKAGXXMWSA-N	No	-15.7	3947.924	0
25113599	Wright's stain			C36H27Br4N3O5S+2	CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.C1=CC=C(C(=C1)C2=C3C=C(C(=C(C3=[O+]C4=C(C(=C(C=C24)Br)O)Br)Br)O)Br)C(=O)O	AXIKDPDWFVPGOD-UHFFFAOYSA-O	Yes	NA	932.836	2
68073	480-66-0	C21895	HMDB0029644	C8H8O4	CC(=O)C1=C(C=C(C=C1O)O)O	XLEYFDVVXLMULC-UHFFFAOYSA-N	No	1.1	168.042	0
15008	Thbp		HMDB0037177	C10H12O4	CCCC(=O)C1=CC(=C(C=C1O)O)O	SRUQARLMFOLRDN-UHFFFAOYSA-N	No	1.9	196.074	0
5002	quetiapine	"C07397;D08456"	HMDB0005021	C21H25N3O2S	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42	URKOMYMAXPYINW-UHFFFAOYSA-N	No	2.1	383.167	0
5281025	Quetiapine fumarate	D00458		C46H54N6O8S2	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O	ZTHJULTYCAQOIJ-WXXKFALUSA-N	Yes	NA	882.344	0
123993	Acth 4-9			C42H56N12O9S	CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N	CLUQWSRYSHBBDD-DYXFYOPSSA-N	No	-2.3	904.401	0
2366	betahistine	D07522	HMDB0015644	C8H12N2	CNCCC1=CC=CC=N1	UUQMNUMQCIQDMZ-UHFFFAOYSA-N	No	0.4	136.1	0
68094	Harmol		HMDB0034217	C12H10N2O	CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1	LBBJNGFCXDOYMQ-UHFFFAOYSA-N	No	0.7	198.079	0
16682734	BISMUTH SUBSALICYLATE	"C07870;D00728"	HMDB0015408	C7H6BiO4	C1=CC=C2C(=C1)C(=O)O[Bi]O2.O	QBWLKDFBINPHFT-UHFFFAOYSA-L	Yes	NA	363.007	0
15704565	Z-Phe-arg-amc			C33H36N6O6	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4	ZZGDDBWFXDMARY-SVBPBHIXSA-N	No	2.8	612.27	0
12266	2,5-DIMETHYLFURAN		HMDB0033182	C6H8O	CC1=CC=C(O1)C	GSNUFIFRDBKVIE-UHFFFAOYSA-N	No	2.2	96.058	0
7580	Diphenylmethane			C13H12	C1=CC=C(C=C1)CC2=CC=CC=C2	CZZYITDELCSZES-UHFFFAOYSA-N	No	4.1	168.094	0
79723	PIPES			C8H18N2O6S2	C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O	IHPYMWDTONKSCO-UHFFFAOYSA-N	No	-6.7	302.061	0
484601	AC1LAAKP			C37H39NO14	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)COC(=O)C6=CC(=C(C=C6)COC)OC)O)N)O	PNWWWQBFWIRHLZ-AVSWKYKGSA-N	No	2.6	721.237	0
6438365	OP-2507			C25H41NO4	CCCC1CCC(CC1)C(C=CC2C(CC3C2CC(=N3)CCCCC(=O)OC)O)O	UQEOPLABKYFAJH-BUHFOSPRSA-N	No	3.6	419.304	0
118856773	Lepirudin			C287H440N80O111S6	CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)N6CCCC6C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC7=CNC=N7)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)N9CCCC9C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C	FIBJDTSHOUXTKV-BRHMIFOHSA-N	No	-41.3	6977.967	0
100154	Combretastatin			C18H22O6	COC1=C(C=C(C=C1)CC(C2=CC(=C(C(=C2)OC)OC)OC)O)O	LGZKGOGODCLQHG-ZDUSSCGKSA-N	No	2.6	334.142	0
5351344	Combretastatin A4	C20268		C18H20O5	COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O	HVXBOLULGPECHP-WAYWQWQTSA-N	No	3.7	316.131	0
356	octane	C01387	HMDB0001485	C8H18	CCCCCCCC	TVMXDCGIABBOFY-UHFFFAOYSA-N	No	3.9	114.141	0
8141	NONANE		HMDB0029595	C9H20	CCCCCCCCC	BKIMMITUMNQMOS-UHFFFAOYSA-N	No	4.5	128.157	0
15600	DECANE		HMDB0031450	C10H22	CCCCCCCCCC	DIOQZVSQGTUSAI-UHFFFAOYSA-N	No	5	142.172	0
60937	Tiludronic Acid	"C08141;D08599"	HMDB0015265	C7H9ClO6P2S	C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl	DKJJVAGXPKPDRL-UHFFFAOYSA-N	No	-0.3	317.928	0
40692	mefloquine	"C07633;D04895"		C17H16F6N2O	C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	XEEQGYMUWCZPDN-DOMZBBRYSA-N	No	3.6	378.117	0
3686	idebenone	D01750		C19H30O5	CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO	JGPMMRGNQUBGND-UHFFFAOYSA-N	No	4.3	338.209	0
171644	6-Amidino-2-naphthol			C11H10N2O	C1=CC2=C(C=CC(=C2)O)C=C1C(=N)N	ULKSSXOMKDEKPC-UHFFFAOYSA-N	No	1.8	186.079	0
71675	Clobenzorex	D07115	HMDB0041858	C16H18ClN	CC(CC1=CC=CC=C1)NCC2=CC=CC=C2Cl	LRXXRIXDSAEIOR-UHFFFAOYSA-N	No	4.3	259.113	0
102554	Norbenzphetamine			C16H19N	CC(CC1=CC=CC=C1)NCC2=CC=CC=C2	JLCDKDGHTWGGQM-UHFFFAOYSA-N	No	3.7	225.152	0
9801	PRENYLAMINE	D02383		C24H27N	CC(CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3	IFFPICMESYHZPQ-UHFFFAOYSA-N	No	6	329.214	0
26762	Furfenorex			C15H19NO	CC(CC1=CC=CC=C1)N(C)CC2=CC=CO2	DLGIIZAHQPTVCJ-UHFFFAOYSA-N	No	3.2	229.147	0
18116	Furfurylamphetamine			C14H17NO	CC(CC1=CC=CC=C1)NCC2=CC=CO2	XWWSVBIGONHVQI-UHFFFAOYSA-N	No	2.8	215.131	0
200718	Nordeprenyl			C12H15N	CC(CC1=CC=CC=C1)NCC#C	UUFAJPMQSFXDFR-UHFFFAOYSA-N	No	2.3	173.12	0
61810	FENPROPOREX	D07947		C12H16N2	CC(CC1=CC=CC=C1)NCCC#N	IQUFSXIQAFPIMR-UHFFFAOYSA-N	No	1.9	188.131	0
137767	Propargyl radical			C3H3	C=C=[CH]	DITHIFQMPPCBCU-UHFFFAOYSA-N	No	0.8	39.023	0
4374	N-Methylephedrine		HMDB0041932	C11H17NO	CC(C(C1=CC=CC=C1)O)N(C)C	FMCGSUUBYTWNDP-UHFFFAOYSA-N	No	1.7	179.131	0
62258	Cathinone	C08301		C9H11NO	CC(C(=O)C1=CC=CC=C1)N	PUAQLLVFLMYYJJ-ZETCQYMHSA-N	No	1.1	149.084	0
7029	DIETHYLPROPION	"C06954;D07444"	HMDB0015072	C13H19NO	CCN(CC)C(C)C(=O)C1=CC=CC=C1	XXEPPPIWZFICOJ-UHFFFAOYSA-N	No	2.8	205.147	0
21777	MEFENOREX	D07891		C12H18ClN	CC(CC1=CC=CC=C1)NCCCCl	XXVROGAVTTXONC-UHFFFAOYSA-N	No	3.1	211.113	0
14039	Acethydrazide	C07447	HMDB0060428	C2H6N2O	CC(=O)NN	OFLXLNCGODUUOT-UHFFFAOYSA-N	No	-1.6	74.048	0
94407	Cadmium mercury telluride			CdHgTe	[Cd].[Te]=[Hg]	MCMSPRNYOJJPIZ-UHFFFAOYSA-N	Yes	NA	445.78	0
91501	Cadmium telluride			CdTe	[Cd]=[Te]	RPPBZEBXAAZZJH-UHFFFAOYSA-N	No	NA	243.81	0
21881909	phenyl-1,2-dioxetane			C8H8O2	C1C(OO1)C2=CC=CC=C2	UMTZYGZMIJRCFG-UHFFFAOYSA-N	No	1.4	136.052	0
23688359	IOXAGLATE SODIUM	D04599		C24H20I6N5NaO8	CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)[O-])I)C(=O)NCCO)I)I)C(=O)NC)I.[Na+]	MBVDCEVFLAONHO-UHFFFAOYSA-M	Yes	NA	1290.548	0
5283134	11-trans-Leukotriene C4		"HMDB0001198;HMDB0005095"	C30H47N3O9S	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	GWNVDXQDILPJIG-CCHJCNDSSA-N	No	0.7	625.303	0
11709	Propyl sulfone			C6H14O2S	CCCS(=O)(=O)CCC	JEXYCADTAFPULN-UHFFFAOYSA-N	No	1.4	150.071	0
5081	Ro 15-4513			C15H14N6O3	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])C	CFSOJZTUTOQNIA-UHFFFAOYSA-N	No	1.8	326.113	0
7858	ALLYL ALCOHOL	C02001	HMDB0031652	C3H6O	C=CCO	XXROGKLTLUQVRX-UHFFFAOYSA-N	No	0.2	58.042	0
7847	ACROLEIN	C01471	HMDB0041822	C3H4O	C=CC=O	HGINCPLSRVDWNT-UHFFFAOYSA-N	No	0	56.026	0
20863	ST 91			C13H20ClN3	CCC1=C(C(=CC=C1)CC)NC2=[NH+]CCN2.[Cl-]	ZLRWFGBEDNTMEU-UHFFFAOYSA-N	Yes	NA	253.135	0
47183	2-(Diethylamino)-2'-phenethyloxyacetanilide hydrochloride			C20H27ClN2O2	CC[NH+](CC)CC(=O)NC1=CC=CC=C1OCCC2=CC=CC=C2.[Cl-]	SNSMSPBUTBUKGP-UHFFFAOYSA-N	Yes	NA	362.176	0
2347	Benzyl butyl phthalate	C14211		C19H20O4	CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2	IRIAEXORFWYRCZ-UHFFFAOYSA-N	No	4.9	312.136	0
5934	3'-Methyl-4-dimethylaminoazobenzene			C15H17N3	CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C	LVTFSVIRYMXRSR-UHFFFAOYSA-N	No	4.6	239.142	0
5464092	Naloxone hydrochloride	D01340		C19H22ClNO4	C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O.Cl	RGPDIGOSVORSAK-STHHAXOLSA-N	Yes	NA	363.124	0
55483	Dopexamine	D03891	HMDB0041882	C22H32N2O2	C1=CC=C(C=C1)CCNCCCCCCNCCC2=CC(=C(C=C2)O)O	RYBJORHCUPVNMB-UHFFFAOYSA-N	No	2.5	356.246	0
3476	glimepiride	"C07669;D00593"	HMDB0014367	C24H34N4O5S	CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C	WIGIZIANZCJQQY-UHFFFAOYSA-N	No	3.9	490.225	0
6422843	Pyraclostrobin	C18561		C19H18ClN3O4	COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC	HZRSNVGNWUDEFX-UHFFFAOYSA-N	No	4.1	387.099	0
17498	Diphenylborinic acid			C12H11BO	B(C1=CC=CC=C1)(C2=CC=CC=C2)O	VIGVRXYWWFPORY-UHFFFAOYSA-N	No	NA	182.09	0
135419185	8-Br-cGMP			C10H10BrN5NaO7P	C1C2C(C(C(O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=O)(O1)[O-].[Na+]	ZJRFCXHKYQVNFK-YEOHUATISA-M	Yes	NA	444.94	0
7541	Anilazine	C18935		C9H5Cl3N4	C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl	IMHBYKMAHXWHRP-UHFFFAOYSA-N	No	3	273.958	0
160027	Ukrain			C66H75N6O18PS	C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C.[OH-].[OH-].[OH-]	KIGCDEJCMKDBHU-NIQQUOCOSA-K	Yes	NA	1302.46	0
167254	Phosphorothioic acid			H3O3PS	OP(=S)(O)O	RYYWUUFWQRZTIU-UHFFFAOYSA-N	No	-0.4	113.954	0
15814656	Gadobutrol	D07420		C18H31GdN4O9	C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]	ZPDFIIGFYAHNSK-UHFFFAOYSA-K	Yes	NA	605.133	0
443946	metildigoxin	D09847		C42H66O14	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC	IYJMSDVSVHDVGT-PEQKVOOWSA-N	No	1.8	794.445	0
102002490	CF-BP			C24H17NNa2O14P2	C1=CC2=C(C=C1C(=O)OCC(=O)NC([P+](O)(O)[O-])[P+](O)(O)[O-])C3(C4=C(C=C(C=C4)[O-])OC5=C3C=CC(=C5)[O-])OC2=O.[Na+].[Na+]	HIDIIFZKQVYVMN-UHFFFAOYSA-L	Yes	NA	650.992	0
6389	Trichlorofluoromethane	D06220		CCl3F	C(F)(Cl)(Cl)Cl	CYRMSUTZVYGINF-UHFFFAOYSA-N	No	2.5	135.905	0
6391	DICHLORODIFLUOROMETHANE	D03789	HMDB0029570	CCl2F2	C(F)(F)(Cl)Cl	PXBRQCKWGAHEHS-UHFFFAOYSA-N	No	2.3	119.935	0
6850741	Oils, peppermint			C62H108O7	CC1CCC2(CC1)C(CO2)C.CC1CCC(C(C1)O)C(C)C.CC1CCC(C(C1)OC(=O)C)C(C)C.CC1CCC(C(=O)C1)C(C)C.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1	NQSRBDFLQKBVKK-UHFFFAOYSA-N	Yes	NA	964.81	0
65358	Eudragits			C8H12O4	CC(=C)C(=O)O.COC(=O)C=C	IQSHMXAZFHORGY-UHFFFAOYSA-N	Yes	NA	172.074	0
101593719	fura-2 acetoxymethyl			C32H31N3O16	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)OCOC(=O)C)N(CC(=O)O)CC(=O)O	UXRFVKKXSIOVLP-UHFFFAOYSA-N	No	3.2	713.17	0
3364574	108964-32-5			C44H47N3O24	CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	VPSRLGDRGCKUTK-UHFFFAOYSA-N	No	4.5	1001.255	0
6291	mestranol	"C07618;D00575"	HMDB0015446	C21H26O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC	IMSSROKUHAOUJS-MJCUULBUSA-N	No	4	310.193	0
41384	Carbosulfan	C18416		C20H32N2O3S	CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C	JLQUFIHWVLZVTJ-UHFFFAOYSA-N	No	5.7	380.213	0
441203	Cisplatine			Cl2H6N2Pt+2	N.N.Cl[Pt+2]Cl	BSJGASKRWFKGMV-UHFFFAOYSA-L	Yes	NA	298.956	2
54676825	ASCORBYL PALMITATE		HMDB0039883	C22H38O7	CCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O	QAQJMLQRFWZOBN-UHFFFAOYSA-N	No	6.3	414.262	0
5842	ALLOBARBITAL	D02817		C10H12N2O3	C=CCC1(C(=O)NC(=O)NC1=O)CC=C	FDQGNLOWMMVRQL-UHFFFAOYSA-N	No	1	208.085	0
16132262	Gastrins			C182H264N44O53S2	CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(CC3=CN=CN3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)N4CCCC4C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NCC(=O)NC(CC8=CNC9=CC=CC=C98)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1	OKGNKPYIPKMGLR-ZPCKCTIPSA-N	No	-8.5	3978.879	0
55473	Loxtidine	C11805		C19H29N5O2	CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3	VTLNPNNUIJHJQB-UHFFFAOYSA-N	No	2.2	359.232	0
3082883	Enterostatin		HMDB0006117	C21H36N8O6	CC(C(=O)N1CCCC1C(=O)NCC(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)N	ITZMJCSORYKOSI-AJNGGQMLSA-N	No	-5	496.276	0
23668794	CT-26			C27H47NaO6S	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)OS(=O)(=O)[O-])C)O)O)C.[Na+]	OQTUEOGLQOLWTB-BDQHLLSASA-M	Yes	NA	522.299	0
10819	PERILLYL ALCOHOL		HMDB0003634	C10H16O	CC(=C)C1CCC(=CC1)CO	NDTYTMIUWGWIMO-UHFFFAOYSA-N	No	2.1	152.12	0
114138	IN 216			C20H29Br2N3	CC1=[N+](C=CC2=C1C3=CC=CC=C3N2)CCCCC[N+](C)(C)C.[Br-].[Br-]	CWJNZABCORLUPT-UHFFFAOYSA-M	Yes	NA	471.071	0
16122612	1-Cyclohexyl-N-{[1-(4-Methylphenyl)-1h-Indol-3-Yl]methyl}methanamine			C23H28N2	CC1=CC=C(C=C1)N2C=C(C3=CC=CC=C32)CNCC4CCCCC4	MMIJMYOYKAKQPN-UHFFFAOYSA-N	No	5.8	332.225	0
23894	Etidronate disodium	D00314		C2H6Na2O7P2	CC(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]	GWBBVOVXJZATQQ-UHFFFAOYSA-L	Yes	NA	249.938	0
5834	prednisolone acetate	"C08180;D00980"		C23H30O6	CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O	LRJOMUJRLNCICJ-JZYPGELDSA-N	No	2.4	402.204	0
129629092	glycine glutamate			C7H12N2O6	C(CC(=O)O)C(C(=O)OOC(=O)CN)N	ZRYFUXGNOXPVDP-SCSAIBSYSA-N	No	-4	220.07	0
88327747	cystathionine cysteine			C10H21N3O6S2	C(CSCC(C(=O)O)N)C(C(=O)O)N.C(C(C(=O)O)N)S	PPXFBTCTQWEUIK-UHFFFAOYSA-N	Yes	NA	343.087	0
94418	Hippuryl-histidyl-leucine			C21H27N5O5	CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C2=CC=CC=C2	AAXWBCKQYLBQKY-IRXDYDNUSA-N	No	1.4	429.201	0
29566	TAUROLIDINE	D07146		C7H16N4O4S2	C1CS(=O)(=O)NCN1CN2CCS(=O)(=O)NC2	AJKIRUJIDFJUKJ-UHFFFAOYSA-N	No	-1.7	284.061	0
3948	lomefloxacin	"C07078;D02318"	HMDB0015113	C17H19F2N3O3	CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O	ZEKZLJVOYLTDKK-UHFFFAOYSA-N	No	-0.8	351.139	0
108182	Zacopride			C15H20ClN3O2	COC1=CC(=C(C=C1C(=O)NC2CN3CCC2CC3)Cl)N	FEROPKNOYKURCJ-UHFFFAOYSA-N	No	1.7	309.124	0
6324663	Saralasin			C42H65N13O10	CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC	PFGWGEPQIUAZME-NXSMLHPHSA-N	No	-2.6	911.498	0
515717	H-Glu-Tyr-OH		HMDB0028831	C14H18N2O6	C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CCC(=O)O)N)O	YSWHPLCDIMUKFE-QWRGUYRKSA-N	No	-3.8	310.116	0
23675764	SODIUM IODATE	C18366		INaO3	[O-]I(=O)=O.[Na+]	WTCBONOLBHEDIL-UHFFFAOYSA-M	Yes	NA	197.879	0
84927	iodate			IO3-	[O-]I(=O)=O	ICIWUVCWSCSTAQ-UHFFFAOYSA-M	No	-0.8	174.889	-1
402	hydrogen sulfide	"C00087;C00283;D00024"	HMDB0003276	H2S	S	RWSOTUBLDIXVET-UHFFFAOYSA-N	No	0.5	33.988	0
237873	sodium sulfide			HNa2S+	[Na+].[Na+].[SH-]	VDQVEACBQKUUSU-UHFFFAOYSA-M	Yes	NA	78.959	1
3081	dimethadione	D03838	HMDB0061093	C5H7NO3	CC1(C(=O)NC(=O)O1)C	JYJFNDQBESEHJQ-UHFFFAOYSA-N	No	0.1	129.043	0
73675	Flusilazole	C18733	HMDB0039815	C16H15F2N3Si	C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F	FQKUGOMFVDPBIZ-UHFFFAOYSA-N	No	NA	315.1	0
107867	Otenzepad			C24H31N5O2	CCN(CC)CC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	UBRKDAVQCKZSPO-UHFFFAOYSA-N	No	2	421.248	0
6918252	TP-9201			C45H69N17O14S2	CC(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)CC(=O)N)CCCN=C(N)N)CC(=O)O)CC3=CC=C(C=C3)OC)CCCN=C(N)N)C(=O)N	RRPUNOOJZOAZNU-ALERXTORSA-N	No	-6.7	1135.465	0
5284443	PHENYLEPHRINE HYDROCHLORIDE	D00511		C9H14ClNO2	CNCC(C1=CC(=CC=C1)O)O.Cl	OCYSGIYOVXAGKQ-FVGYRXGTSA-N	Yes	NA	203.071	0
135413518	Lometrexol			C21H25N5O6	C1C(CNC2=C1C(=O)NC(=N2)N)CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	ZUQBAQVRAURMCL-DOMZBBRYSA-N	No	0.3	443.18	0
2562	carbetapentane	D08334		C20H31NO3	CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2	CFJMRBQWBDQYMK-UHFFFAOYSA-N	No	3.8	333.23	0
39764	VECURONIUM BROMIDE	D00767		C34H57BrN2O4	CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-]	VEPSYABRBFXYIB-PWXDFCLTSA-M	Yes	NA	636.35	0
1908	8-(p-Sulfophenyl)theophylline			C13H12N4O5S	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O	LXJSJIXZOAMHTG-UHFFFAOYSA-N	No	1.6	336.053	0
20815834	CTA-C			C10H14N2O2S2	CCOC(=O)C(C)(C)SC(=S)N1C=CC=N1	JAYYRZAQTZHGJF-UHFFFAOYSA-N	No	2.5	258.05	0
3778	Propyphenazone	D01380		C14H18N2O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C	PXWLVJLKJGVOKE-UHFFFAOYSA-N	No	1.7	230.142	0
3693608	Magnesium ionophore IV			C49H94N6O6	CCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCN(CCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC)C(=O)CC(=O)N(C)CCCCCCC	JYBGTBZZVHYIJI-UHFFFAOYSA-N	No	10.9	862.723	0
62210	FLUMETRALIN	C18849		C16H12ClF4N3O4	CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]	PWNAWOCHVWERAR-UHFFFAOYSA-N	No	5.2	421.045	0
104826	Resiniferatoxin			C37H40O9	CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C	DSDNAKHZNJAGHN-IHCAYWNCSA-N	No	4.5	628.267	0
6517	Tetraethyl orthosilicate			C8H20O4Si	CCO[Si](OCC)(OCC)OCC	BOTDANWDWHJENH-UHFFFAOYSA-N	No	NA	208.113	0
6327522	Silanol			HOSi	O[Si]	XQSFXFQDJCDXDT-UHFFFAOYSA-N	No	NA	44.98	0
5977	Chlorobutanol	D01942		C4H7Cl3O	CC(C)(C(Cl)(Cl)Cl)O	OSASVXMJTNOKOY-UHFFFAOYSA-N	No	2	175.956	0
5546	triamterene	D00386	HMDB0001940	C12H11N7	C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N	FNYLWPVRPXGIIP-UHFFFAOYSA-N	No	1	253.108	0
131204	Dexpanthenol	"C05944;D00193"		C9H19NO4	CC(C)(CO)C(C(=O)NCCCO)O	SNPLKNRPJHDVJA-ZETCQYMHSA-N	No	-0.9	205.131	0
4677	pantethine	"C12661;D01234"		C22H42N4O8S2	CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O	DJWYOLJPSHDSAL-UHFFFAOYSA-N	No	-2.2	554.244	0
28281	Hopantenic acid	D08042		C10H19NO5	CC(C)(CO)C(C(=O)NCCCC(=O)O)O	SBBDHANTMHIRGW-QMMMGPOBSA-N	No	-0.7	233.126	0
25444	Digitonin			C56H92O29	CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1	UVYVLBIGDKGWPX-YCCXZQINSA-N	No	-3.9	1228.572	0
448799	Epothilone A	C12153		C26H39NO6S	CC1CCCC2C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C	HESCAJZNRMSMJG-KKQRBIROSA-N	No	4	493.25	0
4192970	STn Epitope			C22H37N3O16	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OCC(C(=O)O)N)NC(=O)C)O)O)O	RMINQIRDFIBNLE-UHFFFAOYSA-N	No	-8.7	599.217	0
5311454	STIRIPENTOL	D05928		C14H18O3	CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O	IBLNKMRFIPWSOY-FNORWQNLSA-N	No	3.6	234.126	0
5282203	Pelubiprofen	D01865		C16H18O3	CC(C1=CC=C(C=C1)C=C2CCCCC2=O)C(=O)O	AUZUGWXLBGZUPP-GXDHUFHOSA-N	No	3	258.126	0
6099959	Trimagnesium dicitrate	D03265		C12H10Mg3O14	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[Mg+2].[Mg+2]	PLSARIKBYIPYPF-UHFFFAOYSA-H	Yes	NA	449.962	0
8404	1,2,3,4-Tetrahydronaphthalene	C14114		C10H12	C1CCC2=CC=CC=C2C1	CXWXQJXEFPUFDZ-UHFFFAOYSA-N	No	3.5	132.094	0
3033332	ranitidine hydrochloride	D00673		C13H23ClN4O3S	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.Cl	GGWBHVILAJZWKJ-KJEVSKRMSA-N	Yes	NA	350.118	0
136090	Cubane			C8H8	C12C3C4C1C5C2C3C45	TXWRERCHRDBNLG-UHFFFAOYSA-N	No	1.2	104.063	0
22055369	pyridinium dichloride			C10H12Cl2N2	C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.[Cl-].[Cl-]	FBNCDBZHLBYPGY-UHFFFAOYSA-N	Yes	NA	230.038	0
6327	Chloromethane	C19446		CH3Cl	CCl	NEHMKBQYUWJMIP-UHFFFAOYSA-N	No	0.8	49.992	0
71183	methscopolamine		HMDB0014605	C18H24NO4+	C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C	LZCOQTDXKCNBEE-XJMZPCNVSA-N	No	1.3	318.171	1
16143379	NEPIDERMIN			C270H401N73O83S7	CCC(C)C(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CS)NC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC9=CN=CN9)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)N	GVUGOAYIVIDWIO-UFWWTJHBSA-N	No	-17.3	6219.751	0
3048182	D 244			C17H20ClN5OS	CN1CCN(CC1)NC(=O)N2C3=CC=CC=C3SC4=C2N=CC=C4.Cl	UTNPMVUVCLFFMH-UHFFFAOYSA-N	Yes	NA	377.108	0
7239	1,2-DICHLOROBENZENE	C14328		C6H4Cl2	C1=CC=C(C(=C1)Cl)Cl	RFFLAFLAYFXFSW-UHFFFAOYSA-N	No	3.4	145.969	0
7258	3,4-DICHLOROPHENOL	C14462		C6H4Cl2O	C1=CC(=C(C=C1O)Cl)Cl	WDNBURPWRNALGP-UHFFFAOYSA-N	No	3.3	161.964	0
68546	Prazosin hydrochloride	D00609		C19H22ClN5O4	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC.Cl	WFXFYZULCQKPIP-UHFFFAOYSA-N	Yes	NA	419.136	0
115305	bunazosin hydrochloride	D01887		C19H28ClN5O3	CCCC(=O)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.Cl	NBGBEUITCPENLJ-UHFFFAOYSA-N	Yes	NA	409.188	0
6024	cephalothin	"C07761;D07635"	HMDB0014599	C16H16N2O6S2	CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O	XIURVHNZVLADCM-IUODEOHRSA-N	No	-0.4	396.045	0
5491955	Cefozopran			C19H18N9O5S2+	CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)O	QDUIJCOKQCCXQY-WHJQOFBOSA-O	No	-1.1	516.087	1
9562059	Chlorhexidine diacetate	"D07669;C18372"		C26H38Cl2N10O4	CC(=O)O.CC(=O)O.C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl	WDRFFJWBUDTUCA-UHFFFAOYSA-N	Yes	NA	624.245	0
123881	SBFI			C44H42N2O15	COC1=C(C=C2C(=C1)C=C(O2)C3=C(C=C(C=C3)C(=O)O)C(=O)O)N4CCOCCN(CCOCCOCC4)C5=C(C=C6C=C(OC6=C5)C7=C(C=C(C=C7)C(=O)O)C(=O)O)OC	UGJCNRLBGKEGEH-UHFFFAOYSA-N	No	5.4	838.259	0
9223	BENZOFURAN	C14512	HMDB0032929	C8H6O	C1=CC=C2C(=C1)C=CO2	IANQTJSKSUMEQM-UHFFFAOYSA-N	No	2.7	118.042	0
129654330	benzofuran isophthalate			C16H8O5	C1=CC=C2C(=C1)C3=C(O2)OC(=O)C4=CC=CC(=C4)C(=O)O3	QBZIQORRGWYVRK-UHFFFAOYSA-N	No	3.6	280.037	0
5461079	Isophthalate			C8H4O4-2	C1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-]	QQVIHTHCMHWDBS-UHFFFAOYSA-L	No	3	164.011	-2
4518	DETA/NO			C4H13N5O2	C(CN(CCN)N(N=O)[O-])[NH3+]	PAOXTYJXTPPVHU-UHFFFAOYSA-O	No	-2	163.107	0
69420	1,8-Octanediol	C14218		C8H18O2	C(CCCCO)CCCO	OEIJHBUUFURJLI-UHFFFAOYSA-N	No	1.4	146.131	0
123905	BQ-610			C36H44N6O6	CC(C)CC(C(=O)NC(CC1=CN(C2=CC=CC=C21)C=O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)N5CCCCCC5	QHSRPPJQBFQWSC-OJDZSJEKSA-N	No	4.8	656.332	0
16130960	Irl-1038			C68H92N14O15S2	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)C(C)C)N	OETKRDJJNWJFOP-PFAVPODXSA-N	No	2.6	1408.631	0
111063	1,1'-biphenyl-4,4'-diyldihydrazine			C12H14N4	C1=CC(=CC=C1C2=CC=C(C=C2)NN)NN	SXEHKFHPFVVDIR-UHFFFAOYSA-N	No	2.8	214.122	0
443990	alfacalcidol			C27H44O2	CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C	OFHCOWSQAMBJIW-HBHUAMBYSA-N	No	6.8	400.334	0
66005	Inogatran			C21H38N6O4	C1CCC(CC1)CC(C(=O)N2CCCCC2C(=O)NCCCN=C(N)N)NCC(=O)O	CDPROXZBMHOBTQ-SJORKVTESA-N	No	-1.2	438.295	0
8035	2,5-HEXANEDIONE			C6H10O2	CC(=O)CCC(=O)C	OJVAMHKKJGICOG-UHFFFAOYSA-N	No	-0.3	114.068	0
8021	DIETHYLAMINE		HMDB0041878	C4H11N	CCNCC	HPNMFZURTQLUMO-UHFFFAOYSA-N	No	0.6	73.089	0
6331148	Dea-No	C13773		C4H10N3O2-	CCN(CC)N(N=O)[O-]	VFZXVONSQCNCAT-UHFFFAOYSA-N	No	0.6	132.077	-1
5361917	Methylnaltrexone bromide	D06618		C21H26BrNO4	C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]	IFGIYSGOEZJNBE-KNLJMPJLSA-N	Yes	NA	435.105	0
33184	AZOXYMETHANE			C2H6N2O	CN=[N+](C)[O-]	DGAKHGXRMXWHBX-UHFFFAOYSA-N	No	-0.2	74.048	0
643460	sorbic acid	D05892	HMDB0029581	C6H8O2	CC=CC=CC(=O)O	WSWCOQWTEOXDQX-MQQKCMAXSA-N	No	1.3	112.052	0
5955	4-Nitroquinoline N-oxide	C03474		C9H6N2O3	C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-]	YHQDZJICGQWFHK-UHFFFAOYSA-N	No	1.1	190.038	0
7045	QUINOXALINE	C18575		C8H6N2	C1=CC=C2C(=C1)N=CC=N2	XSCHRSMBECNVNS-UHFFFAOYSA-N	No	1.3	130.053	0
3772977	2,4-Dinitrophenylhydrazine	C11283		C6H6N4O4	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN	HORQAOAYAYGIBM-UHFFFAOYSA-N	No	1.5	198.039	0
23925	Iron	C00023		Fe	[Fe]	XEEYBQQBJWHFJM-UHFFFAOYSA-N	No	NA	55.935	0
5460164	Retinyl ester		HMDB0003598	C20H30O2	CC1CCCC(C1C=CC(=CC=CC(=CC(=O)O)C)C)(C)C	WWDMJSSVVPXVSV-YCNIQYBTSA-N	No	6.9	302.225	0
4018	22-Oxacalcitriol			C26H42O4	CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O	DTXXSJZBSTYZKE-UHFFFAOYSA-N	No	3.5	418.308	0
5376891	7-Hydroxyisoflavone	C15615	HMDB0130492	C15H10O3	C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O	WMKOZARWBMFKAS-UHFFFAOYSA-N	No	2.8	238.063	0
3062797	99007-90-6			C18H14O5	CC(C(=O)O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3	ORWAAQBZVLXILN-UHFFFAOYSA-N	No	3.1	310.084	0
4616	oxazepam	"C07359;D00464"	"HMDB0014980;HMDB0060975;HMDB0061121"	C15H11ClN2O2	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O	ADIMAYPTOBDMTL-UHFFFAOYSA-N	No	2.2	286.051	0
16180	2008-39-1			C10H13Cl2NO3	CNC.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O	IUQJDHJVPLLKFL-UHFFFAOYSA-N	Yes	NA	265.027	0
61286	2,4-D 2-Ethylhexyl ester			C16H22Cl2O3	CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)Cl	QZSFJRIWRPJUOH-UHFFFAOYSA-N	No	6.3	332.095	0
9552077	FERROCYANIDE	C01913	HMDB0032287	C6FeN6-4	[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2]	UETZVSHORCDDTH-UHFFFAOYSA-N	Yes	NA	211.953	-4
107879	Peroxydisulfate			O8S2-2	[O-]S(=O)(=O)OOS(=O)(=O)[O-]	JRKICGRDRMAZLK-UHFFFAOYSA-L	No	-1.9	191.903	-2
24401	Permanganate			MnO4-	[O-][Mn](=O)(=O)=O	NPDODHDPVPPRDJ-UHFFFAOYSA-N	No	NA	118.918	-1
6436821	EBELACTONE B			C21H36O4	CCC1C(OC1=O)C(C)CC(=CC(C)C(=O)C(C)C(C(C)CC)O)C	UNBMQQNYLCPCHS-VYNDPHDASA-N	No	5	352.261	0
3193	EBELACTONE B			C21H36O4	CCC1C(OC1=O)C(C)CC(=CC(C)C(=O)C(C)C(C(C)CC)O)C	UNBMQQNYLCPCHS-UHFFFAOYSA-N	No	5	352.261	0
14223	N-NITROSODIETHANOLAMINE	C19278		C4H10N2O3	C(CO)N(CCO)N=O	YFCDLVPYFMHRQZ-UHFFFAOYSA-N	No	-1.5	134.069	0
26218	oxido(dioxo)vanadium			O3V-	[O-][V](=O)=O	ALTWGIIQPLQAAM-UHFFFAOYSA-N	No	NA	98.929	-1
63118	Ro 353			C17H16N2O	CC1=C(C(=CC=C1)N2C(=NC3=CC=CC=C3C2=O)C)C	JIKUUQKCXVSNPX-UHFFFAOYSA-N	No	2.9	264.126	0
518605	CHEBI:30621			As4O6	O1[As]2O[As]3O[As]1O[As](O2)O3	KTTMEOWBIWLMSE-UHFFFAOYSA-N	No	NA	395.656	0
46727	IN 298			C18H30Br2N2	C[N+]1(CCCC1)CCC[N+]2(CCC3=CC=CC=C3C2)C.[Br-].[Br-]	NESMARWNWRENBF-UHFFFAOYSA-L	Yes	NA	434.076	0
10101	Ketobemidone	"C11792;D08100"	HMDB0041913	C15H21NO2	CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O	ALFGKMXHOUSVAD-UHFFFAOYSA-N	No	1	247.157	0
129630580	glucose lactate pyruvate			C12H18O12	CC(C(=O)OOC(=O)C(=O)CC1(C(C(C(C(O1)CO)O)O)O)O)O	FWQWYTQHEPIGFR-XFENYREESA-N	No	-2.7	354.08	0
104766	(1S,3R)-ACPD			C7H11NO4	C1CC(CC1C(=O)O)(C(=O)O)N	YFYNOWXBIBKGHB-FBCQKBJTSA-N	No	-3.2	173.069	0
16134896	CHEMBL525571			C139H230N44O38	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CN=CN4)NC(=O)C(C(C)O)NC(=O)C(C(C)C)N	NDACAFBDTQIYCQ-YVQXRMNASA-N	No	-9.3	3124.745	0
21947049	Histidine Ammonia			C6H12N4O2	C1=C(NC=N1)CC(C(=O)O)N.N	FLZSDXCBVZUQCC-UHFFFAOYSA-N	Yes	NA	172.096	0
177286	DA-5018			C22H31ClN2O3	CC1=C(C=C(C=C1)CCCNC(=O)CC2=CC(=C(C=C2)OCCN)OC)C.Cl	OUEKLNJUMVZULZ-UHFFFAOYSA-N	Yes	NA	406.202	0
312	chloride	C00698	HMDB0000492	Cl-	[Cl-]	VEXZGXHMUGYJMC-UHFFFAOYSA-M	No	0.8	34.969	-1
4844	pirarubicin			C32H37NO12	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6	KMSKQZKKOZQFFG-UHFFFAOYSA-N	No	2.7	627.232	0
5360991	ZORUBICIN			C34H35N3O10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O	FBTUMDXHSRTGRV-FCAAQJQSSA-N	No	3.8	645.232	0
2008	aclarubicin			C42H53NO15	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O	USZYSDMBJDPRIF-UHFFFAOYSA-N	No	3.8	811.342	0
38347	4-Hydroperoxycyclophosphamide			C7H15Cl2N2O4P	C1COP(=O)(NC1OO)N(CCCl)CCCl	VPAWVRUHMJVRHU-UHFFFAOYSA-N	No	0.3	292.015	0
22137869	oxazaphosphorine			C3H4NOP	C1=CONP=C1	ZZVDXRCAGGQFAK-UHFFFAOYSA-N	No	0.9	101.003	0
3276	etanidazole	D04075		C7H10N4O4	C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCCO	WCDWBPCFGJXFJZ-UHFFFAOYSA-N	No	-1.3	214.07	0
10607	podophyllotoxin	"C10874;D05529"	HMDB0015310	C22H22O8	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O	YJGVMLPVUAXIQN-XVVDYKMHSA-N	No	2	414.131	0
5459220	Spicamycin analog			C28H43N7O7	CCCCCCCCCC=CC=CC(=O)NCC(=O)NC1C(C(C(OC1C(CO)O)NC2=NC=NC3=C2NC=N3)O)O	LQIPDFIUPOYMPR-AQASXUMVSA-N	No	2.7	589.322	0
494023	Septacidin	C15751		C30H51N7O7	CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(C(C(OC1C(CO)O)NC2=NC=NC3=C2NC=N3)O)O	YBZRLMLGUBIIDN-UHFFFAOYSA-N	No	4.1	621.385	0
6436009	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-DSNUORPKSA-N	No	4.3	639.377	0
5281222	butein	C08578		C15H12O5	C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O	AYMYWHCQALZEGT-ORCRQEGFSA-N	No	2.8	272.068	0
5284442	Isbogrel			C18H19NO2	C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2	UWPBQLKEHGGKKD-GZTJUZNOSA-N	No	4	281.142	0
65675	Isbogrel			C18H19NO2	C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2	UWPBQLKEHGGKKD-UHFFFAOYSA-N	No	4	281.142	0
132306	Ici D2138			C23H24FNO4	CN1C2=C(C=CC1=O)C=C(C=C2)COC3=CC(=CC(=C3)C4(CCOCC4)OC)F	SLZBEPLWGGRZAY-UHFFFAOYSA-N	No	2.9	397.169	0
11414	1,2-DIBROMOBENZENE			C6H4Br2	C1=CC=C(C(=C1)Br)Br	WQONPSCCEXUXTQ-UHFFFAOYSA-N	No	3.6	235.866	0
6928	88-24-4			C25H36O2	CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O	GPNYZBKIGXGYNU-UHFFFAOYSA-N	No	8.1	368.272	0
60754	Gadodiamide hydrate	"C13106;D01645"		C16H28GdN5O9	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3]	XPCLDSMKWNNKOM-UHFFFAOYSA-K	Yes	NA	592.113	0
24847884	gadodiamide			C16H26GdN5O8	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]	HZHFFEYYPYZMNU-UHFFFAOYSA-K	Yes	NA	574.102	0
60755	DTPA-BMA			C16H29N5O8	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)O)CC(=O)O)CC(=O)O	RZESKRXOCXWCFX-UHFFFAOYSA-N	No	-9	419.202	0
164319	Caldiamide sodium			C16H26CaN5NaO8	CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Ca+2]	YOVKQJBQALQTMU-UHFFFAOYSA-K	Yes	NA	479.13	0
422478	Isoindoline			C8H9N	C1C2=CC=CC=C2CN1	GWVMLCQWXVFZCN-UHFFFAOYSA-N	No	0.9	119.073	0
59743	PAZINACLONE	D05378		C25H23ClN4O4	C1CN(CCC12OCCO2)C(=O)CC3C4=CC=CC=C4C(=O)N3C5=NC6=C(C=C5)C=CC(=N6)Cl	DPGKFACWOCLTCA-UHFFFAOYSA-N	No	2.8	478.141	0
12315350	Deacetylasperulosidic acid			C16H22O11	C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO	ZVXWFPTVHBWJOU-YYFGDFGFSA-N	No	-3.8	390.116	0
6325021	Methyl deacetylasperulosidate			C17H24O11	COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O	WSGPLSDARZNMCW-FCVLBCLDSA-N	No	-3.5	404.132	0
21602023	Scandoside			C16H22O11	C1=C(C2C(C1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO	ZVXWFPTVHBWJOU-AWQYILTISA-N	No	-3.8	390.116	0
442433	Feretoside	C09798		C17H24O11	COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O	WSGPLSDARZNMCW-LPGRTNKPSA-N	No	-3.5	404.132	0
107848	Geniposide	C09781		C17H24O10	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O	IBFYXTRXDNAPMM-BVTMAQQCSA-N	No	-2.3	388.137	0
53627475	hydroxybutyl			C4H7O	[CH2]CCC=O	NNJBPWJGILVBCD-UHFFFAOYSA-N	No	0.9	71.05	0
24441	7757-93-9	D03302		CaHO4P	OP(=O)([O-])[O-].[Ca+2]	FUFJGUQYACFECW-UHFFFAOYSA-L	Yes	NA	135.924	0
26042	TITANIUM DIOXIDE	D01931		O2Ti	O=[Ti]=O	GWEVSGVZZGPLCZ-UHFFFAOYSA-N	No	NA	79.938	0
6419708	9,13-Di-cis-retinoic acid		HMDB0012874	C20H28O2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	SHGAZHPCJJPHSC-CDMOMSTLSA-N	No	6.3	300.209	0
6438154	14-Hrr			C20H30O2	CC1=CCCC(C1=CC=C(C)C=CC=C(C)C(CO)O)(C)C	PCRZONNRANOQPA-ZVSDKSQSSA-N	No	4.6	302.225	0
123147	Benzyl radical			C7H7	[CH2]C1=CC=CC=C1	SLRMQYXOBQWXCR-UHFFFAOYSA-N	No	2.7	91.055	0
57447319	benzoate hydrochloride			C7H7ClO2	C1=CC=C(C=C1)C(=O)O.Cl	JXHYCCGOZUGBFD-UHFFFAOYSA-N	Yes	NA	158.013	0
159797	Diallyl sulfone			C6H10O2S	C=CCS(=O)(=O)CC=C	NZEDMAWEJPYWCD-UHFFFAOYSA-N	No	0.9	146.04	0
26033	PYRAZOPHOS	C18761		C14H20N3O5PS	CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C	JOOMJVFZQRQWKR-UHFFFAOYSA-N	No	3.1	373.086	0
7099	Proflavine	C11181	HMDB0015255	C13H11N3	C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N	WDVSHHCDHLJJJR-UHFFFAOYSA-N	No	1.8	209.095	0
7019	9-AMINOACRIDINE			C13H10N2	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N	XJGFWWJLMVZSIG-UHFFFAOYSA-N	No	2.8	194.084	0
129831012	phosphopyridoxal phosphate			C8H5NO9P2	CC1=C(C(=C(C(=N1)P(=O)=O)C23OOP(=O)(O2)O3)C=O)O	KMELJBBQZBXARC-UHFFFAOYSA-N	No	-1.6	320.944	0
24266	SODIUM MONOFLUOROPHOSPHATE	D05864		FNa2O3P	[O-]P(=O)([O-])F.[Na+].[Na+]	BFDWBSRJQZPEEB-UHFFFAOYSA-L	Yes	NA	143.936	0
71249	Diprafenone			C23H31NO3	CCC(C)(C)NCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	VDKMYSMWQCFYBQ-UHFFFAOYSA-N	No	3.9	369.23	0
448979	Haloxyfop-P			C15H11ClF3NO4	CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl	GOCUAJYOYBLQRH-MRVPVSSYSA-N	No	4.2	361.033	0
455611	Heptacarboxylporphyrin I		HMDB0000737	C39H38N4O14	CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=NC(=CC1=N2)C(=C5CC(=O)O)CCC(=O)O)N4)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	NIGVICSDLYHPTO-UHFFFAOYSA-N	No	-0.1	786.238	0
2733484	capsazepine			C19H21ClN2O2S	C1CC2=CC(=C(C=C2CN(C1)C(=S)NCCC3=CC=C(C=C3)Cl)O)O	DRCMAZOSEIMCHM-UHFFFAOYSA-N	No	3.9	376.101	0
4636	oxymetazoline	"C07363;D08322"	HMDB0015070	C16H24N2O	CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C	WYWIFABBXFUGLM-UHFFFAOYSA-N	No	2.9	260.189	0
11980947	Resins, oleo-, paprika			C181H251NO12	CC1=C(C(CCC1)(C)C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C.CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C=C(C)CCC=C(C)C)C)C.CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2C(=CCCC2(C)C)C)C)C.CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C.CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	CQNWNTTUNLMXGL-DDDFTYIZSA-N	Yes	NA	2631.909	0
16685188	1314-41-6			O4Pb3	O1[Pb]O[Pb]12O[Pb]O2	XMFOQHDPRMAJNU-UHFFFAOYSA-N	No	NA	685.907	0
65144	DPPG			C38H75O10P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC	BIABMEZBCHDPBV-UHFFFAOYSA-N	No	12.2	722.51	0
72422	Mesoporphyrin IX		HMDB0002379	C34H38N4O4	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C	NCAJWYASAWUEBY-UHFFFAOYSA-N	No	4.7	566.289	0
86280046	917-23-7			C44H30N4	C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)N3	YNHJECZULSZAQK-UHFFFAOYSA-N	No	10.4	614.247	0
20160877	triphenyl tetrazolium			C19H17N4+	C1=CC=C(C=C1)N2NC=[N+](N2C3=CC=CC=C3)C4=CC=CC=C4	ISOVWEWRUVBJME-UHFFFAOYSA-O	No	7.8	301.145	1
21604869	NAD-reduced			C21H27N7O14P2-2	C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O	BOPGDPNILDQYTO-NNYOXOHSSA-L	No	-5.9	663.109	-2
20689	BUTYRYLTHIOCHOLINE			C9H20NOS+	CCCC(=O)SCC[N+](C)(C)C	AWBGQVBMGBZGLS-UHFFFAOYSA-N	No	1.5	190.127	1
9386	Perfluorodecalin	D08338		C10F18	C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F	UWEYRJFJVCLAGH-UHFFFAOYSA-N	No	5.6	461.971	0
11167	METHYL ISOTHIOCYANATE	C18587	HMDB0034106	C2H3NS	CN=C=S	LGDSHSYDSCRFAB-UHFFFAOYSA-N	No	0.9	72.999	0
2775932	53526-74-2			C8H2ClF5O2	C(C1=C(C(=C(C(=C1F)F)F)F)F)OC(=O)Cl	CAKTVARYLWEKSA-UHFFFAOYSA-N	No	3.2	259.966	0
19096565	ethanol water			C2H8O2	CCO.O	IDGUHHHQCWSQLU-UHFFFAOYSA-N	Yes	NA	64.052	0
146323	Ethyl, 2-phenyl-			C8H9	[CH2]CC1=CC=CC=C1	KRTGJZMJJVEKRX-UHFFFAOYSA-N	No	3.1	105.07	0
6054	2-PHENYLETHANOL	"C05853;D00192"	HMDB0033944	C8H10O	C1=CC=C(C=C1)CCO	WRMNZCZEMHIOCP-UHFFFAOYSA-N	No	1.4	122.073	0
5748345	Angiotensin II, ala(8)-			C44H67N13O12	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(C)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N	CUKWUWBLQQDQAC-VEQWQPCFSA-N	No	-3.3	969.503	0
123853	H-D-Phe-pip-arg-pna			C27H36N8O5	C1CCN(C(C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C(CC3=CC=CC=C3)N	YDMBNDUHUNWWRP-VJBWXMMDSA-N	No	1	552.281	0
168524	Lavelin FA			C11H10O4S	C=O.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O	RRDQTXGFURAKDI-UHFFFAOYSA-N	Yes	NA	238.03	0
16129629	DAPTOMYCIN	C12013		C72H101N17O26	CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C	DOAKLVKFURWEDJ-OFNKPWESSA-N	No	-5.1	1619.71	0
23695841	Tazocin			C33H38N9NaO12S2	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3.[Na+]	TUPFOYXHAYOHIB-YCAIQWGJSA-M	Yes	NA	839.198	0
64143	nelfinavir	"C07257;D08259"	HMDB0014365	C32H45N3O4S	CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O	QAGYKUNXZHXKMR-HKWSIXNMSA-N	No	5.7	567.313	0
60741	Genaconazole			C13H15F2N3O3S	CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)S(=O)(=O)C	HFGZFHCWKKQGIS-UHFFFAOYSA-N	No	0.6	331.08	0
67516	1H-1,2,3-Triazole			C2H3N3	C1=NNN=C1	QWENRTYMTSOGBR-UHFFFAOYSA-N	No	-0.3	69.033	0
60871	ADEFOVIR DIPIVOXIL	D01655	HMDB0014856	C20H32N5O8P	CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C	WOZSCQDILHKSGG-UHFFFAOYSA-N	No	1.8	501.199	0
463352	Diphenyl-PMEA			C20H20N5O4P	C1=CC=C(C=C1)OP(=O)(COCCN2C=NC3=C2N=CN=C3N)OC4=CC=CC=C4	QNEKETGRJAVLNV-UHFFFAOYSA-N	No	2.7	425.125	0
3862	Mimosine			C8H10N2O4	C1=CN(C=C(C1=O)O)CC(C(=O)O)N	WZNJWVWKTVETCG-UHFFFAOYSA-N	No	-3.5	198.064	0
44263853	CELLULOSE TRIACETATE		HMDB0032198	C40H54O27	CC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	NNLVGZFZQQXQNW-ADJNRHBOSA-N	No	-1.1	966.285	0
5459844	Triacetic acid	C01757		C6H8O4	CC(=O)CC(=O)CC(=O)O	ILJSQTXMGCGYMG-UHFFFAOYSA-N	No	-0.5	144.042	0
16639	Mofebutazone	D07262		C13H16N2O2	CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2	REOJLIXKJWXUGB-UHFFFAOYSA-N	No	2.7	232.121	0
41958	Butoxyacetic acid		HMDB0041844	C6H12O3	CCCCOCC(=O)O	AJQOASGWDCBKCJ-UHFFFAOYSA-N	No	0.9	132.079	0
6794	DIQUAT DIBROMIDE			C12H12Br2N2	C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31.[Br-].[Br-]	ODPOAESBSUKMHD-UHFFFAOYSA-L	Yes	NA	343.935	0
16154789	Teicoplanin aglycone			C58H45Cl2N7O18	C1C2C(=O)NC(C3=CC(=CC(=C3)O)OC4=C(C=CC(=C4)C(C(=O)N2)N)O)C(=O)NC5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)C(C8C(=O)NC(C9=CC(=CC(=C9C2=C(C=CC(=C2)C(C(=O)N8)NC5=O)O)O)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl	DKVBOUDTNWVDEP-NJCHZNEYSA-N	No	1.7	1197.22	0
41448	Isoxepac	D04638		C16H12O4	C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O	QFGMXJOBTNZHEL-UHFFFAOYSA-N	No	2.4	268.074	0
135577896	Dhp ether			C68H74N8O11	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4C)C(C)OC(C)C6=C(C7=CC8=C(C(=C(N8)C=C9C(=C(C(=N9)C=C1C(=C(C(=N1)C=C6N7)C)CCC(=O)O)CCC(=O)O)C)C)C(C)O)C)C(=C3CCC(=O)O)C)CCC(=O)O	AMYWSBYLSVHSHG-UHFFFAOYSA-N	No	5.2	1178.548	0
22227373	ammonia urea			CH7N3O	C(=O)(N)N.N	PPBAJDRXASKAGH-UHFFFAOYSA-N	Yes	NA	77.059	0
65077	Dansylamide			C12H14N2O2S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N	TYNBFJJKZPTRKS-UHFFFAOYSA-N	No	2	250.078	0
127998	Esonarimod	D01102		C14H16O4S	CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O	YRSSFEUQNAXQMX-UHFFFAOYSA-N	No	1.9	280.077	0
68301	Chlorphenarsine			C6H7AsCl3NO	C1=CC(=C(C=C1[As](Cl)Cl)N)O.Cl	LOYXLMNYVHOJJJ-UHFFFAOYSA-N	Yes	NA	288.881	0
24883465	6-Methylprednisolone			C22H30O5	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O	VHRSUDSXCMQTMA-UWKORSIYSA-N	No	1.9	374.209	0
6398761	Maxacalcitol	D01098		C26H42O4	CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O	DTXXSJZBSTYZKE-ZDQKKZTESA-N	No	3.5	418.308	0
135442941	Acid orange 7			C16H11N2NaO4S	C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)S(=O)(=O)[O-])O.[Na+]	CQPFMGBJSMSXLP-UHFFFAOYSA-M	Yes	NA	350.034	0
3088557	Manganese dipyridoxal diphosphate			C22H24MnN4O14P2-6	CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)([O-])[O-])C)[O-])CC(=O)[O-])CC(=O)[O-])COP(=O)([O-])[O-].[Mn+2]	QDQFSBKXQQZVTB-UHFFFAOYSA-F	Yes	NA	685.014	-6
2723631	N,N'-DIMETHYLTHIOUREA			C3H8N2S	CNC(=S)NC	VLCDUOXHFNUCKK-UHFFFAOYSA-N	No	-0.2	104.041	0
65351	Pyrrolidine dithiocarbamate			C5H9NS2	C1CCN(C1)C(=S)S	VSWDORGPIHIGNW-UHFFFAOYSA-N	No	1.5	147.018	0
56842207	Phytoestrogens			C30H18O9	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O.C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O	UEYADZOLTOWZHY-UHFFFAOYSA-N	Yes	NA	522.095	0
9400	dexamethasone phosphate	D07802		C22H30FO8P	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C	VQODGRNSFPNSQE-CXSFZGCWSA-N	No	0.1	472.166	0
5311175	I-BOP			C23H29IO5	C1CC2C(C(C1O2)CC=CCCCC(=O)O)C=CC(COC3=CC=C(C=C3)I)O	UYFMSCHBODMWON-HBHIRWTLSA-N	No	4	512.106	0
135415868	Prefolic A			C20H25N7O6	CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	ZNOVTXRBGFNYRX-ABLWVSNPSA-N	No	-0.5	459.187	0
21474	Metomidate	D08210		C13H14N2O2	CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC	FHFZEKYDSVTYLL-UHFFFAOYSA-N	No	2.7	230.106	0
444913	alpha-CYCLODEXTRIN	D08846		C36H60O30	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O	HFHDHCJBZVLPGP-RWMJIURBSA-N	No	-12.9	972.317	0
9849976	DSB-120			C29H32N4O6	COC1=C(C=C2C(=C1)C(=O)N3CCCC3C=N2)OCCCOC4=C(C=C5C(=C4)N=CC6CCCN6C5=O)OC	PXYUMIVMMHXGBH-OALUTQOASA-N	No	2.3	532.232	0
1011240	ISRIB			C22H24Cl2N2O4	C1CC(CCC1NC(=O)COC2=CC=C(C=C2)Cl)NC(=O)COC3=CC=C(C=C3)Cl	HJGMCDHQPXTGAV-UHFFFAOYSA-N	No	4.8	450.111	0
129631907	krn8602			C30H37Cl2NO11	CCC1(CC(C2=C(C3=C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)O)N6CCOCC6)O.Cl.Cl	PIGINZXBHCBNMT-VXUGPGPYSA-N	Yes	NA	657.174	0
5476374	morpholino			C4H8NO	C1COCC[N]1	CPEONABTMRSIKA-UHFFFAOYSA-N	No	-0.9	86.061	0
64627	Rolofylline	D08989		C20H28N4O2	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5	PJBFVWGQFLYWCB-UHFFFAOYSA-N	No	4.9	356.221	0
167560	Disodium glutamate			C5H7NNa2O4	C(CC(=O)[O-])C(C(=O)[O-])N.[Na+].[Na+]	PXEDJBXQKAGXNJ-QTNFYWBSSA-L	Yes	NA	191.017	0
1663	3-hydroxybenzylhydrazine			C7H10N2O	C1=CC(=CC(=C1)O)CNN	OFKWWALNMPEOSZ-UHFFFAOYSA-N	No	0	138.079	0
129629243	fructosylamine			C6H13NO5	C(C1C(C(C(O1)(CO)N)O)O)O	YPUDISCJWPUYAX-VRPWFDPXSA-N	No	-2.5	179.079	0
68517194	dopamine sulfate			C8H13NO6S	C1=CC(=C(C=C1CCN)O)O.OS(=O)(=O)O	NWBBWUXCVIJZBG-UHFFFAOYSA-N	Yes	NA	251.046	0
23663942	Ozagrel sodium	D01684		C13H11N2NaO2	C1=CC(=CC=C1CN2C=CN=C2)C=CC(=O)[O-].[Na+]	NCNYJCOBUTXCBR-IPZCTEOASA-M	Yes	NA	250.072	0
164441	D-NAME			C7H15N5O4	COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N	KCWZGJVSDFYRIX-RXMQYKEDSA-N	No	-1	233.112	0
72812	4,7-Diphenyl-1,10-phenanthroline			C24H16N2	C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5	DHDHJYNTEFLIHY-UHFFFAOYSA-N	No	5.7	332.131	0
78168	5-Hydroxymethyluracil	C03088	HMDB0000469	C5H6N2O3	C1=C(C(=O)NC(=O)N1)CO	JDBGXEHEIRGOBU-UHFFFAOYSA-N	No	-1.9	142.038	0
3081785	3'-p-Hydroxypaclitaxel		HMDB0060753	C47H51NO15	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=C(C=C5)O)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	XKSMHFPSILYEIA-MZXODVADSA-N	No	2.1	869.326	0
128585	84201-40-1			C10H12N2S2	CC1=C(N2C=CN=CC2=C1SC)SC	MYLBTCQBKAKUTJ-UHFFFAOYSA-N	No	3.1	224.044	0
6439463	Toto-1			C49H58I4N6S2	CN1C2=CC=CC=C2SC1=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]5=CC=C(C6=CC=CC=C65)C=C7N(C8=CC=CC=C8S7)C.[I-].[I-].[I-].[I-]	MZZINWWGSYUHGU-UHFFFAOYSA-J	Yes	NA	1302.034	0
26888	Methyl acetimidate			C3H7NO	CC(=N)OC	SJFKGZZCMREBQH-UHFFFAOYSA-N	No	0.2	73.053	0
21947001	Acetamide, ion(1-)			C2H4NO-	CC(=N)[O-]	DLFVBJFMPXGRIB-UHFFFAOYSA-M	No	0.5	58.029	-1
5420	iso-OMPA			C12H32N4O3P2	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C	IOIMDJXKIMCMIG-UHFFFAOYSA-N	No	1	342.195	0
7288	3-PENTANONE			C5H10O	CCC(=O)CC	FDPIMTJIUBPUKL-UHFFFAOYSA-N	No	0.9	86.073	0
53441446	pentan-3-one dibromide			C5H8Br2O	CCC(=O)CC(Br)Br	DSQVLXRIOKWONE-UHFFFAOYSA-N	No	2	243.892	0
1338	BW284c51			C27H38N2O+2	C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C	ZAEXMNKDGJNLTA-UHFFFAOYSA-N	No	4.8	406.298	2
54680783	citrinin	C16765	HMDB0041857	C13H14O5	CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C	CBGDIJWINPWWJW-IYSWYEEDSA-N	No	1.7	250.084	0
12550	antimycin A1	C11339		C28H40N2O9	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	UIFFUZWRFRDZJC-UHFFFAOYSA-N	No	5.3	548.273	0
65394	Fenclofenac	D04142		C14H10Cl2O3	C1=CC=C(C(=C1)CC(=O)O)OC2=C(C=C(C=C2)Cl)Cl	IDKAXRLETRCXKS-UHFFFAOYSA-N	No	4.8	296.001	0
4849	piretanide	D01634		C17H18N2O5S	C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3	UJEWTUDSLQGTOA-UHFFFAOYSA-N	No	2.2	362.094	0
135436526	1-Methyl-3-nitro-1-nitrosoguanidine	C14592		C2H5N5O3	CN(C(=N)N[N+](=O)[O-])N=O	VZUNGTLZRAYYDE-UHFFFAOYSA-N	No	0.1	147.039	0
7871	SARIN	C11764		C4H10FO2P	CC(C)OP(=O)(C)F	DYAHQFWOVKZOOW-UHFFFAOYSA-N	No	0.8	140.04	0
35363	1,1,2-Trimethylcyclohexane			C9H18	CC1CCCCC1(C)C	MEBONNVPKOBPEA-UHFFFAOYSA-N	No	4.1	126.141	0
10686	1,2,3-TRIMETHYLBENZENE	C14518	HMDB0059901	C9H12	CC1=C(C(=CC=C1)C)C	FYGHSUNMUKGBRK-UHFFFAOYSA-N	No	3.6	120.094	0
6240	Chlorpromazine hydrochloride	"C07952;D00789"		C17H20Cl2N2S	CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.Cl	FBSMERQALIEGJT-UHFFFAOYSA-N	Yes	NA	354.072	0
16414	7-Hydroxychlorpromazine		HMDB0060991	C17H19ClN2OS	CN(C)CCCN1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl	HICFFJZGXWEIHN-UHFFFAOYSA-N	No	4.8	334.091	0
443037	Chlorpromazine N-oxide	C10966	HMDB0060573	C17H19ClN2OS	C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]	LFDFWIIFGRXCFR-UHFFFAOYSA-N	No	4.6	334.091	0
70413	Chlorpromazine sulfoxide			C17H19ClN2OS	CN(C)CCCN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl	QEPPAOXKZOTMPM-JOCHJYFZSA-N	No	3.9	334.091	0
62875	Norchlorpromazine		HMDB0061135	C16H17ClN2S	CNCCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	YHFXGBOUSIKGMZ-UHFFFAOYSA-N	No	4.7	304.08	0
71751823	Propofol Glucuronide		HMDB0060933	C18H26O7	CC(C)C1=C(C(=CC=C1)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O	JZSJIASBMOIIKI-RUKPJNHUSA-N	No	2.3	354.168	0
83944	Acetaminophen glucuronide		HMDB0010316	C14H17NO8	CC(=O)NC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O	IPROLSVTVHAQLE-BYNIDDHOSA-N	No	-0.8	327.095	0
64766	Cilazaprilat	C17309		C20H27N3O5	C1CC(C(=O)N2C(CCCN2C1)C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	UVAUYSRYXACKSC-ULQDDVLXSA-N	No	-2.4	389.195	0
4659569	Tolcapone	"C07949;D00786"	HMDB0014468	C14H11NO5	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]	MIQPIUSUKVNLNT-UHFFFAOYSA-N	No	3.3	273.064	0
126117	134612-80-9			C15H13NO5	CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)OC)O)[N+](=O)[O-]	VCNSNEJUGBEWTA-UHFFFAOYSA-N	No	3.6	287.079	0
3347	fenvalerate	"C10988;D07952"	HMDB0031791	C25H22ClNO3	CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3	NYPJDWWKZLNGGM-UHFFFAOYSA-N	No	6.2	419.129	0
5490790	N(alpha)-Phosphorylalanylproline			C8H15N2O6P	CC(C(=O)N1CCCC1C(=O)O)NP(=O)(O)O	UGGHNDGDVCUWQX-WDSKDSINSA-N	No	-1.6	266.067	0
5818	Histamine dihydrochloride	D04444		C5H11Cl2N3	C1=C(NC=N1)CCN.Cl.Cl	PPZMYIBUHIPZOS-UHFFFAOYSA-N	Yes	NA	183.033	0
3827	ketotifen	D08105	HMDB0015056	C19H19NOS	CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1	ZCVMWBYGMWKGHF-UHFFFAOYSA-N	No	3.2	309.119	0
3220	emodin	C10343	HMDB0035214	C15H10O5	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O	RHMXXJGYXNZAPX-UHFFFAOYSA-N	No	2.7	270.053	0
176150	Suberogorgin			C15H20O3	CC1CC(=O)C23C1CCC2(C=C(C3C)C(=O)O)C	LFKSRWRSZVCLFJ-PBBZUXOKSA-N	No	2.5	248.141	0
68890	Loxanast			C14H26O2	CC(C)CCCC1CCC(CC1)(C)C(=O)O	HARNFRANZLWZKO-UHFFFAOYSA-N	No	4.9	226.193	0
134826546	Arg-Arg-Pro-Gly-Trp-Ser-Pro-Leu-Arg			C50H81N19O11	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N	VOMOQVKLHLYVHL-RRFBFTPKSA-N	No	-6.4	1123.636	0
663	dihydrolipoamide	C00579	HMDB0000985	C8H17NOS2	C(CCC(=O)N)CC(CCS)S	VLYUGYAKYZETRF-UHFFFAOYSA-N	No	1.1	207.075	0
33510	1-Monoacetin			C5H10O4	CC(=O)OCC(CO)O	KMZHZAAOEWVPSE-UHFFFAOYSA-N	No	-1	134.058	0
65664	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-NKHDUEHSSA-N	No	2.5	384.178	0
54678501	Ascobic acid			C6H8O6	C(C(C1C(=C(C(=O)O1)O)O)O)O	CIWBSHSKHKDKBQ-SZSCBOSDSA-N	No	-1.6	176.032	0
43708	cefotiam	"D07648;C21544"	HMDB0014374	C18H23N9O4S3	CN(C)CCN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O	QYQDKDWGWDOFFU-IUODEOHRSA-N	No	-2.4	525.104	0
135398549	TPPS			C44H30N4O12S4	C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C=C4)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O	PBHVCRIXMXQXPD-UHFFFAOYSA-N	No	5.4	934.074	0
636234	Iron, [5,10,15,20-tetraphenylporphinato(2-)]-			C44H28FeN4	C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.[Fe+2]	ZWYCMWUUWAFXIA-UHFFFAOYSA-N	Yes	NA	668.166	0
8247	1-Acetyl-2-phenylhydrazine			C8H10N2O	CC(=O)NNC1=CC=CC=C1	UICBCXONCUFSOI-UHFFFAOYSA-N	No	0.7	150.079	0
91273	Tandospirone	D08561		C21H29N5O2	C1CC2CC1C3C2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5	CEIJFEGBUDEYSX-FZDBZEDMSA-N	No	1.9	383.232	0
14055602	Cellulose gel		HMDB0032197	C14H26O11	COC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OC)CO)CO	PTHCMJGKKRQCBF-UHFFFAOYSA-N	No	-4.2	370.148	0
65762	Atrinositol			C6H15O15P3	C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	GKDKOMAJZATYAY-GCVPSNMTSA-N	No	-7	419.962	0
72300	Magnolol	C10651		C18H18O2	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O	VVOAZFWZEDHOOU-UHFFFAOYSA-N	No	5	266.131	0
128132	102612-16-8			C20H21ClO3	CCCC1=CC(=C2C(=C1O)C(=C(O2)CC3=CC=C(C=C3)OC)C)Cl	PLRQEJPVGOQVSJ-UHFFFAOYSA-N	No	6.2	344.118	0
5059	Rev 5901			C22H25NO2	CCCCCC(C1=CC(=CC=C1)OCC2=NC3=CC=CC=C3C=C2)O	JRLOEMCOOZSCQP-UHFFFAOYSA-N	No	5.2	335.189	0
132276	LY-41			C18H27NO	CCCN(CCC)C1CCC2=CC=CC(=C2C1)C(=O)C	SDJCCUJEEKDIBV-UHFFFAOYSA-N	No	4.1	273.209	0
107770	Artenimol			C15H24O5	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C	BJDCWCLMFKKGEE-KWWHLYHASA-N	No	2.5	284.162	0
451480	Raluridine	D05695		C9H10ClFN2O4	C1C(C(OC1N2C=C(C(=O)NC2=O)Cl)CO)F	WKVDSZYIGHLONN-RRKCRQDMSA-N	No	0.2	264.031	0
60877	Emtricitabine	"C12599;D01199"	HMDB0015017	C8H10FN3O3S	C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F	XQSPYNMVSIKCOC-NTSWFWBYSA-N	No	-0.6	247.043	0
441300	abacavir	"C07624;D07057"	HMDB0015182	C14H18N6O	C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N	MCGSCOLBFJQGHM-SCZZXKLOSA-N	No	0.9	286.154	0
11513733	pyrazolone			C3H2N2O	C1=CN=NC1=O	JEXVQSWXXUJEMA-UHFFFAOYSA-N	No	0.2	82.017	0
5070	riluzole	"C07937;D00775"	HMDB0014878	C8H5F3N2OS	C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N	FTALBRSUTCGOEG-UHFFFAOYSA-N	No	3.6	234.007	0
135445682	ARSENAZO III			C22H18As2N4O14S2	C1=CC=C(C(=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=CC=C4[As](=O)(O)O)O)O)[As](=O)(O)O	UQHVTNUJRKELCE-UHFFFAOYSA-N	No	NA	775.869	0
4057801	Cholesteryl nervonate			C51H90O2	CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C	PUKCXSHDVCMMAN-UHFFFAOYSA-N	No	19.8	734.694	0
21576522	Saponin 5			C53H86O22	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(CO8)(CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C2C1)C)C(=O)O)C	XONXRXLRRBVQTJ-PSPFBJJWSA-N	No	1.5	1074.561	0
25960	SODIUM SELENATE			Na2O4Se	[O-][Se](=O)(=O)[O-].[Na+].[Na+]	MHQOTKLEMKRJIR-UHFFFAOYSA-L	Yes	NA	189.876	0
26473	selenate			O4Se-2	[O-][Se](=O)(=O)[O-]	QYHFIVBSNOWOCQ-UHFFFAOYSA-L	No	NA	143.896	-2
29719	CYSTEINYLDOPA			C12H16N2O6S	C1=C(C=C(C(=C1O)O)SCC(C(=O)O)N)CC(C(=O)O)N	SXISMOAILJWTID-UHFFFAOYSA-N	No	-5.2	316.073	0
43476	Boranylformic Acid			CH3BO2	BC(=O)O	KOXIGEBRUGYXFD-UHFFFAOYSA-N	No	NA	58.023	0
1809	5-Carboxamidotryptamine			C11H13N3O	C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN	WKZLNEWVIAGNAW-UHFFFAOYSA-N	No	-0.6	203.106	0
10257	Bufotenine	C08299	HMDB0041842	C12H16N2O	CN(C)CCC1=CNC2=C1C=C(C=C2)O	VTTONGPRPXSUTJ-UHFFFAOYSA-N	No	1.2	204.126	0
28693	metergoline	D07218		C25H29N3O2	CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5	WZHJKEUHNJHDLS-QTGUNEKASA-N	No	3.8	403.226	0
1342	1-(1-Naphthyl)piperazine			C14H16N2	C1CN(CCN1)C2=CC=CC3=CC=CC=C32	VNICFCQJUVFULD-UHFFFAOYSA-N	No	2.6	212.131	0
4106	methiothepin			C20H24N2S2	CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC	RLJFTICUTYVZDG-UHFFFAOYSA-N	No	4.2	356.138	0
15096	Tributyltin chloride	C15224		C12H27ClSn	CCCC[Sn](CCCC)(CCCC)Cl	GCTFWCDSFPMHHS-UHFFFAOYSA-M	No	NA	326.082	0
14016	TRIMETHYLTIN CHLORIDE			C3H9ClSn	C[Sn](C)(C)Cl	KWTSZCJMWHGPOS-UHFFFAOYSA-M	No	NA	199.941	0
19732	ANAZOLENE			C26H19N3O10S3	C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)C=CC=C3S(=O)(=O)O	QFVHZQCOUORWEI-UHFFFAOYSA-N	No	3.6	629.023	0
7111	BENZIDINE	C16444	HMDB0041835	C12H12N2	C1=CC(=CC=C1C2=CC=C(C=C2)N)N	HFACYLZERDEVSX-UHFFFAOYSA-N	No	1.3	184.1	0
23448	2,4,4'-TRICHLOROBIPHENYL			C12H7Cl3	C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl	BZTYNSQSZHARAZ-UHFFFAOYSA-N	No	5.6	255.961	0
122261	Dansyl-Glu-Gly-Arg-Chloromethylketone			C26H36ClN7O7S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl	LDMSFLLWFAFZAF-OALUTQOASA-N	No	0.4	625.209	0
56841669	omega-Agatoxin IVA			C217H360N68O60S10	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(CSSCC3C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC4=O)CCCNC(=N)N)CCCNC(=N)N)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N5CCCC5C(=O)N3)C(C)O)CC6=CNC7=CC=CC=C76)CCCCN)CCCNC(=N)N)CC8=CC=C(C=C8)O)CC(=O)O)CCCCN)C)C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N)C(=O)NC(CCCCN)C(=O)N9CCCC9C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)C(C)CC)CCSC)C(C)O)CC(=O)N	NVVFOMZVLALQKT-JYRRICCISA-N	No	-20.7	5200.448	0
11957559	EU-0100588			C12H16ClN5O2S	C1=CC2=C(C=CN=C2)C(=C1)S(=O)ONCCN=C(N)N.Cl	KMTMXRHFVKNBMN-UHFFFAOYSA-N	Yes	NA	329.071	0
44755087	dUMPS			C9H13N2O7PS	C1C(C(OC1N2C=CC(=O)NC2=O)COP(=S)(O)O)O	LGZBLTPUGKWVDT-SHYZEUOFSA-N	No	-1.5	324.018	0
425400	tocopherol succinate		HMDB0033685	C33H54O5	CC1=C2C(=C(C(=C1C)OC(=O)CCC(=O)O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C	IELOKBJPULMYRW-UHFFFAOYSA-N	No	10.2	530.397	0
43032	MIDAZOLAM HYDROCHLORIDE	D00696		C18H14Cl2FN3	CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F.Cl	PLYSCVSCYOQVRP-UHFFFAOYSA-N	Yes	NA	361.055	0
24450	Dipotassium hydrogen phosphate	"C13197;D02403"		HK2O4P	OP(=O)([O-])[O-].[K+].[K+]	ZPWVASYFFYYZEW-UHFFFAOYSA-L	Yes	NA	173.889	0
129628127	glycerolphosphate			C3H5O7P	C(C1(C2(OP(=O)(O1)O2)O)O)O	URINGBOZAKFOBX-UHFFFAOYSA-N	No	-2.4	183.977	0
5460373	Hydroxomin			C62H90CoN13O15P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co+2]	DQOCFCZRZOAIBN-WZHZPDAFSA-L	Yes	NA	1346.575	0
9952143	Tetramethylrhodamine			C24H22N2O3	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)[O-]	ABZLKHKQJHEPAX-UHFFFAOYSA-N	No	3.7	386.163	0
165076	3130-76-5			C12H13NO5	C1=CC=C(C(=C1)C(=O)NCCCC(=O)O)C(=O)O	LENIZMSGCFPTBO-UHFFFAOYSA-N	No	0.6	251.079	0
6134	beta-Lactose	C01970	HMDB0041627	C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-DCSYEGIMSA-N	No	-4.7	342.116	0
6426925	Doramectin			C50H74O14	CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O	QLFZZSKTJWDQOS-GJKBKSEQSA-N	No	4.5	898.508	0
46731	IN 285			C15H26Br2N2	C[N+](C)(C)CCC[NH+]1CCC2=CC=CC=C2C1.[Br-].[Br-]	VDOXASKSMFFHKM-UHFFFAOYSA-M	Yes	NA	394.044	0
10793	1,3-Dichloroacetone			C3H4Cl2O	C(C(=O)CCl)Cl	SUNMBRGCANLOEG-UHFFFAOYSA-N	No	1.2	125.964	0
6918096	Dexniguldipine hydrochloride			C36H40ClN3O6	CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl	MHOSUIMBPQVOEU-MGDILKBHSA-N	Yes	NA	645.261	0
50515	Amonafide	D10090		C16H17N3O2	CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)N	UPALIKSFLSVKIS-UHFFFAOYSA-N	No	1.5	283.132	0
335	o-cresol	C01542	HMDB0002055	C7H8O	CC1=CC=CC=C1O	QWVGKYWNOKOFNN-UHFFFAOYSA-N	No	2	108.058	0
5284535	CLOPREDNOL	D03561		C21H25ClO5	CC12CC(C3C(C1CCC2(C(=O)CO)O)C=C(C4=CC(=O)C=CC34C)Cl)O	YTJIBEDMAQUYSZ-FDNPDPBUSA-N	No	1.9	392.139	0
10915	URANYL ACETATE			C4H8O6U	CC(=O)O.CC(=O)O.O=[U]=O	IXSMFXMQHOBORU-UHFFFAOYSA-N	Yes	NA	390.083	0
25544	Calcium EDTA complex			C10H14CaN2O8	C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Ca+2]	NVTRPRFAWJGJAJ-UHFFFAOYSA-L	Yes	NA	330.038	0
17320	Calcium DTPA			C14H21CaN3O10	C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Ca+2]	BHRQIJRLOVHRKH-UHFFFAOYSA-L	Yes	NA	431.085	0
175710	Aluminoxamine			C25H45AlN6O8	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)[O-])[O-])[O-].[Al+3]	GCUHKFGWRMNHCE-UHFFFAOYSA-N	Yes	NA	584.311	0
74607	9,11-Octadecadienoic acid			C18H32O2	CCCCCCC=CC=CCCCCCCCC(=O)O	JBYXPOFIGCOSSB-UHFFFAOYSA-N	No	7.1	280.24	0
23682187	Pyrithiobac-sodium	C18805		C13H10ClN2NaO4S	COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)[O-])OC.[Na+]	CNILNQMBAHKMFS-UHFFFAOYSA-M	Yes	NA	347.995	0
3557578	CuCO3			CH2CuO3	C(=O)(O)O.[Cu]	OVFCVRIJCCDFNQ-UHFFFAOYSA-N	Yes	NA	124.93	0
14452	CUPRIC CARBONATE			CCuO3	C(=O)([O-])[O-].[Cu+2]	GEZOTWYUIKXWOA-UHFFFAOYSA-L	Yes	NA	122.914	0
18648594	serine borate			C3H8BNO5	B(O)(O)OCC(C(=O)O)N	QILPPENQSCURGP-REOHCLBHSA-N	No	NA	149.05	0
56487	ROGLETIMIDE	D05746		C12H14N2O2	CCC1(CCC(=O)NC1=O)C2=CC=NC=C2	QXKJWHWUDVQATH-UHFFFAOYSA-N	No	0.6	218.106	0
9871558	114248-23-6			C9H10F2N2O5	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F	FIRDBEQIJQERSE-QPPQHZFASA-N	No	-1.3	264.056	0
108150	Trabectedin		HMDB0015609	C39H43N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	PKVRCIRHQMSYJX-AIFWHQITSA-N	No	3.4	761.262	0
368263	Ecteinascidin 729			C38H41N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	UPGCDKVJPIRNTG-HKGVKFBLSA-N	No	2.9	747.246	0
189259	Ecteinascidin 729			C38H41N3O11S	CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3)CC2=C1)O)COC(=O)C7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC	UPGCDKVJPIRNTG-VIHNCQKYSA-N	No	2.9	747.246	0
55456	TAUROMUSTINE			C7H15ClN4O4S	CN(C)S(=O)(=O)CCNC(=O)N(CCCl)N=O	RCLLNBVPCJDIPX-UHFFFAOYSA-N	No	0.2	286.05	0
441290	Rocuronium	C07556	HMDB0014866	C32H53N2O4+	CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C	YXRDKMPIGHSVRX-OOJCLDBCSA-N	No	5	529.401	1
65702	Trofosfamide	D07252		C9H18Cl3N2O2P	C1CN(P(=O)(OC1)N(CCCl)CCCl)CCCl	UMKFEPPTGMDVMI-UHFFFAOYSA-N	No	1.8	322.017	0
5311505	Onapristone	D09571		C29H39NO3	CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(CCCO)O)C5=CC=C(C=C5)N(C)C	IEXUMDBQLIVNHZ-YOUGDJEHSA-N	No	3.2	449.293	0
122143	Dimethyl beta-cyclodextrin			C56H98O35	COCC1C2C(C(C(O1)OC3C(OC(C(C3O)OC)OC4C(OC(C(C4O)OC)OC5C(OC(C(C5O)OC)OC6C(OC(C(C6O)OC)OC7C(OC(C(C7O)OC)OC8C(OC(O2)C(C8O)OC)COC)COC)COC)COC)COC)COC)OC)O	QGKBSGBYSPTPKJ-UHFFFAOYSA-N	No	-7.5	1330.589	0
472252	[(2r,3r,5s)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 4-[[(1s,2s)-1-benzyl-3-[(4r)-4-(tert-butylcarbamoyl)thiazolidin-3-yl]-2-hydroxy-3-oxo-propyl]amino]-2,3-dimethyl-4-oxo-butanoate			C34H46N8O9S	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C(C)C(C)C(=O)NC(CC3=CC=CC=C3)C(C(=O)N4CSCC4C(=O)NC(C)(C)C)O)N=[N+]=[N-]	VBMBLHMATUGPNA-NFUHUYDESA-N	No	2.7	742.311	0
13676	Fonofos	C18987		C10H15OPS2	CCOP(=S)(CC)SC1=CC=CC=C1	KVGLBTYUCJYMND-UHFFFAOYSA-N	No	3.9	246.03	0
2871	COUMAPHOS	"C11025;D07750"		C14H16ClO5PS	CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C	BXNANOICGRISHX-UHFFFAOYSA-N	No	4.5	362.014	0
5355863	mevinphos	C18688		C7H13O6P	CC(=CC(=O)OC)OP(=O)(OC)OC	GEPDYQSQVLXLEU-AATRIKPKSA-N	No	1.2	224.045	0
3000232	AT-61			C21H21ClN2O2	C1CCN(CC1)C(=O)C(=C(C2=CC=CC=C2)Cl)NC(=O)C3=CC=CC=C3	FGCZYICKZZNEEU-VHEBQXMUSA-N	No	4.1	368.129	0
92934	D-Luciferin	C02740		C11H8N2O3S2	C1C(N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)O	BJGNCJDXODQBOB-SSDOTTSWSA-N	No	2.2	279.998	0
5280445	luteolin	C01514	HMDB0005800	C15H10O6	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O	IQPNAANSBPBGFQ-UHFFFAOYSA-N	No	1.4	286.048	0
6918756	Luteolin-5-O-beta-rutinoside			C27H30O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C4C(=CC(=C3)O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	VMSNOYODYWRTOP-FOBVWLSUSA-N	No	-1.7	594.158	0
16162952	Somatostatin 20			C107H159N31O27S2	CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C6CCCN6C(=O)C(C)N)C(=O)O)CO)C(C)O)CC7=CC=CC=C7)O	QMSRABAWTBHKNQ-MQGVLZKJSA-N	No	-9	2375.15	0
31553	silibinin	D08515		C25H22O10	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	SEBFKMXJBCUCAI-HKTJVKLFSA-N	No	2.4	482.121	0
2734	6-Hydroxychlorzoxazone		HMDB0060998	C7H4ClNO3	C1=C2C(=CC(=C1Cl)O)OC(=O)N2	AGLXDWOTVQZHIQ-UHFFFAOYSA-N	No	1.4	184.988	0
60063	CLINAFLOXACIN			C17H17ClFN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O	QGPKADBNRMWEQR-UHFFFAOYSA-N	No	0.4	365.094	0
46729	IN 243			C16H28Br2N2	C[N+]1(CCC2=CC=CC=C2C1)CCC[N+](C)(C)C.[Br-].[Br-]	ZHRWFZMWXXRCDX-UHFFFAOYSA-L	Yes	NA	408.06	0
21119850	Aminopentol	C19805		C22H47NO5	CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)O)O	UWWVLQOLROBFTD-GADKELDLSA-N	No	2.7	405.345	0
100208	AC1L2OAS	C11280		C42H68N6O6S	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C	OFDNQWIFNXBECV-UHFFFAOYSA-N	No	5.8	784.492	0
9918978	Dolastatin 15			C45H68N6O9	CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)OC(C(C)C)C(=O)N3C(C(=CC3=O)OC)CC4=CC=CC=C4)NC(=O)C(C(C)C)N(C)C	LQKSHSFQQRCAFW-CCVNJFHASA-N	No	5.7	836.505	0
159302	NK 611			C31H38ClNO12	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)N(C)C)O.Cl	PYLTTZZOZBYUEI-UHFFFAOYSA-N	Yes	NA	651.208	0
71384	Dexrazoxane	D03730	HMDB0014524	C11H16N4O4	CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2	BMKDZUISNHGIBY-ZETCQYMHSA-N	No	-1.4	268.117	0
9570985	Lendacin			C18H16N8Na2O7S3	CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-].[Na+].[Na+]	FDRNWTJTHBSPMW-BBJOQENWSA-L	Yes	NA	598.01	0
22822835	Phe Lys			C15H25N3O4	C1=CC=C(C=C1)CC(C(=O)O)N.C(CCN)CC(C(=O)O)N	ALBODLTZUXKBGZ-JUUVMNCLSA-N	Yes	NA	311.185	0
23664772	SODIUM OCTANOATE	D08999		C8H15NaO2	CCCCCCCC(=O)[O-].[Na+]	BYKRNSHANADUFY-UHFFFAOYSA-M	Yes	NA	166.097	0
4766	PHENOL RED	"C12600;D01200"		C19H14O5S	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	BELBBZDIHDAJOR-UHFFFAOYSA-N	No	3	354.056	0
5281426	Umbelliferone	C09315	HMDB0029865	C9H6O3	C1=CC(=CC2=C1C=CC(=O)O2)O	ORHBXUUXSCNDEV-UHFFFAOYSA-N	No	1.6	162.032	0
10202	Cholestane			C27H48	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C	XIIAYQZJNBULGD-UHFFFAOYSA-N	No	11.1	372.376	0
6300	Methandienone	D00389	HMDB0041925	C20H28O2	CC12CCC3C(C1CCC2(C)O)CCC4=CC(=O)C=CC34C	XWALNWXLMVGSFR-HLXURNFRSA-N	No	3.6	300.209	0
15818	Hombreol	C03852	HMDB0000554	C19H32O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O	CBMYJHIOYJEBSB-KHOSGYARSA-N	No	4.2	292.24	0
213021	Acetamiprid	C18507		C10H11ClN4	CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl	WCXDHFDTOYPNIE-UHFFFAOYSA-N	No	1.4	222.067	0
54676478	ROQUINIMEX	D05756		C18H16N2O3	CN1C2=CC=CC=C2C(=C(C1=O)C(=O)N(C)C3=CC=CC=C3)O	SGOOQMRIPALTEL-UHFFFAOYSA-N	No	2.7	308.116	0
74633	Propionylthiocholine			C8H18NOS+	CCC(=O)SCC[N+](C)(C)C	ILWCNQXVCCMVCY-UHFFFAOYSA-N	No	1.2	176.111	1
6511	Tetraethyllead			C8H20Pb	CC[Pb](CC)(CC)CC	MRMOZBOQVYRSEM-UHFFFAOYSA-N	No	NA	324.133	0
172244	69011-20-7			C28H30	CCC1=CC=CC=C1C=C.C=CC1=CC=CC=C1.C=CC1=CC=CC=C1C=C	NWUYHJFMYQTDRP-UHFFFAOYSA-N	Yes	NA	366.235	0
24461	CHROMATE			CrO4-2	[O-][Cr](=O)(=O)[O-]	ZCDOYSPFYFSLEW-UHFFFAOYSA-N	No	NA	115.92	-2
66978539	Estradiol / medroxyprogesterone			C40H56O5	CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C.CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	DWYULUXRGTXBDW-PZRUWWKQSA-N	Yes	NA	616.413	0
5311221	latanoprost	D00356	HMDB0014792	C26H40O5	CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O	GGXICVAJURFBLW-CEYXHVGTSA-N	No	4.3	432.288	0
40024	DEOXYNIVALENOL			C15H20O6	CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO	LINOMUASTDIRTM-QGRHZQQGSA-N	No	-0.7	296.126	0
4156	METHYL METHANESULFONATE	C19181		C2H6O3S	COS(=O)(=O)C	MBABOKRGFJTBAE-UHFFFAOYSA-N	No	-0.4	110.004	0
6597	DICHLOROACETIC ACID	C11149		C2H2Cl2O2	C(C(=O)O)(Cl)Cl	JXTHNDFMNIQAHM-UHFFFAOYSA-N	No	0.9	127.943	0
15659	1760-24-3			C8H22N2O3Si	CO[Si](CCCNCCN)(OC)OC	PHQOGHDTIVQXHL-UHFFFAOYSA-N	No	NA	222.14	0
6398	Dichlorodimethylsilane			C2H6Cl2Si	C[Si](C)(Cl)Cl	LIKFHECYJZWXFJ-UHFFFAOYSA-N	No	NA	127.962	0
10260754	Antigonadotropic decapeptide			C58H81N11O16	CC(C(C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(CC5=CC=CC=C5)NC(=O)C(CO)N)O	RNGJMKUSHQMLGU-VYLSEVGPSA-N	No	-3.4	1187.586	0
61927	Pevikon	C19546		C6H9ClO2	CC(=O)OC=C.C=CCl	HGAZMNJKRQFZKS-UHFFFAOYSA-N	Yes	NA	148.029	0
2263	azadirachtin			C35H44O16	CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C	FTNJWQUOZFUQQJ-UHFFFAOYSA-N	No	-0.6	720.263	0
100017	Nimbolide			C27H30O7	CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C	JZIQWNPPBKFOPT-UHFFFAOYSA-N	No	2.2	466.199	0
11077	RESAZURIN	C11178		C12H7NO4	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-]	PLXBWHJQWKZRKG-UHFFFAOYSA-N	No	-0.1	229.038	0
18997475	isobutylxanthine			C9H12N4O2	CC(C)CN1C(=O)C2=C(NC1=O)N=CN2	RDSUFEJPLMOUOL-UHFFFAOYSA-N	No	1.1	208.096	0
6437076	Arotinoid ethyl ester			C26H32O2	CCOC(=O)C1=CC=C(C=C1)C=C(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	NULUAKSYPPSJCO-FBMGVBCBSA-N	No	8.2	376.24	0
4932	propafenone	"C07381;D08435"	HMDB0015313	C21H27NO3	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O	JWHAUXFOSRPERK-UHFFFAOYSA-N	No	3.3	341.199	0
39562	lonidamine	D07257		C15H10Cl2N2O2	C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O	WDRYRZXSPDWGEB-UHFFFAOYSA-N	No	4.3	320.012	0
222778	Fumagillol			C16H26O4	CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)O)OC)C	CEVCTNCUIVEQOY-JQOWZUPLSA-N	No	1.7	282.183	0
7720	2-Ethylhexan-1-ol	C02498	HMDB0031231	C8H18O	CCCCC(CC)CO	YIWUKEYIRIRTPP-UHFFFAOYSA-N	No	3.1	130.136	0
119592	DT-5461			C73H133N4O22P	CCCCCCCCCCCCCC(=O)NC1C(C(C(OC1OC(CC(=O)O)CC(=O)O)COC2C(C(C(C(O2)CO)OP(=O)(O)O)OC(=O)CNC(=O)CCCCCCCCCCC)NC(=O)CCCCCCCCCCCCC)O)OC(=O)CNC(=O)CCCCCCCCCCC	UJHMVJBHIMKLDF-BBAFUJFLSA-N	No	15.9	1448.915	0
5375048	1204-06-4	C21283		C11H9NO2	C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O	PLVPPLCLBIEYEA-AATRIKPKSA-N	No	2.2	187.063	0
688597	cis-zeatin	C15545		C10H13N5O	CC(=CCNC1=NC=NC2=C1NC=N2)CO	UZKQTCBAMSWPJD-UQCOIBPSSA-N	No	0.7	219.112	0
5529	trans-Zeatinriboside			C15H21N5O5	CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)CO	GOSWTRUMMSCNCW-UHFFFAOYSA-N	No	-0.1	351.154	0
72120	Nedaplatin	"C12862;D01416"		C2H8N2O3Pt	C(C(=O)O)O.[NH2-].[NH2-].[Pt+2]	KLNFSAOEKUDMFA-UHFFFAOYSA-N	Yes	NA	303.018	0
173566	delta-N-Methylarginine			C7H16N4O2	CN(CCCC(C(=O)O)N)C(=N)N	XKCWNEVAXQCMGP-YFKPBYRVSA-N	No	-3.6	188.127	0
4109	methomyl			C5H10N2O2S	CC(=NOC(=O)NC)SC	UHXUZOCRWCRNSJ-UHFFFAOYSA-N	No	0.6	162.046	0
5353758	methomyl	C11196	HMDB0031804	C5H10N2O2S	CC(=NOC(=O)NC)SC	UHXUZOCRWCRNSJ-QPJJXVBHSA-N	No	0.6	162.046	0
115204	FK-565			C22H38N4O9	CCCCCCC(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O	ZRWBSKCFKHSDHD-LVQVYYBASA-N	No	-1.9	502.264	0
22345650	serol			C3H7NO4	C(C(C(=O)O)(N)O)O	UODJOCWJBOGODB-UHFFFAOYSA-N	No	-4.8	121.038	0
24962	Cadmium sulfate			CdO4S	[O-]S(=O)(=O)[O-].[Cd+2]	QCUOBSQYDGUHHT-UHFFFAOYSA-L	Yes	NA	209.855	0
173719	2-n-Propyl-3-oxopentanoic acid	C16652	HMDB0060685	C8H14O3	CCCC(C(=O)CC)C(=O)O	PPYHXKUZTSZTQU-UHFFFAOYSA-N	No	1.6	158.094	0
128423	alpha-Emtbl	C13720		C7H12OS	CCC1(CCSC1=O)C	PSYRIJIIQVMBLR-UHFFFAOYSA-N	No	2	144.061	0
129892841	Complex A			C32H26F6N4O6Pd2	CC(=O)[O-].CC(=O)[O-].C1=CC=C(C(=C1)CN=C(C2=CC=CC=N2)[O-])C(F)(F)F.C1=CC=C(C(=C1)CN=C(C2=CC=CC=N2)[O-])C(F)(F)F.[Pd+2].[Pd+2]	OSGGJYITKAQYOD-UHFFFAOYSA-J	Yes	NA	889.983	0
127201	N-Benzyladriamycin-14-valerate			C39H43NO12	CCCCC(=O)OCC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)NCC6=CC=CC=C6)O	IUKSGXMOHXEUJY-YWVRLZQXSA-N	No	4.7	717.279	0
175999	AD 202			C40H53NO12	CCCCC(=O)OCC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)N(CCCC)CCCC)O	ZKZMHCFSSXVOHD-UHFFFAOYSA-N	No	6.1	739.357	0
10258766	N,N-di(n-butyl)adriamycin			C35H45NO11	CCCCN(CCCC)C1CC(OC(C1O)C)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O	LMPYGKPSANHMRU-VJTPCWOKSA-N	No	4.8	655.299	0
10077290	N-butyladriamycin			C31H37NO11	CCCCNC1CC(OC(C1O)C)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O	YPFZKUMNWWCWKE-PUCKCBAPSA-N	No	3	599.237	0
2832	colcemid	C11250		C21H25NO5	CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	NNJPGOLRFBJNIW-UHFFFAOYSA-N	No	1.4	371.173	0
119105	Dechloroethylifosfamide	C16555	HMDB0013859	C5H12ClN2O2P	C1CN(P(=O)(OC1)N)CCCl	ROGLJLJCDSTWBN-UHFFFAOYSA-N	No	-0.2	198.032	0
12790	2-Fluoroadenine			C5H4FN5	C1=NC2=C(N1)C(=NC(=N2)F)N	WKMPTBDYDNUJLF-UHFFFAOYSA-N	No	-0.1	153.045	0
30751	fludarabine phosphate	D01907	HMDB0015206	C10H13FN5O7P	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(N=C2N)F	GIUYCYHIANZCFB-FJFJXFQQSA-N	No	-3.1	365.054	0
102362828	RIF-1			C32H65NO7S	CC(C)CCCCCCCCCCC(C(=O)NC(CS(=O)(=O)O)C(CC(CCCCCCCCCC(C)C)O)O)O	HUKGASICJQZLFQ-YXOGWZJSSA-N	No	9.2	607.448	0
62551	Pentaethylene glycol			C10H22O6	C(COCCOCCOCCOCCO)O	JLFNLZLINWHATN-UHFFFAOYSA-N	No	-1.7	238.142	0
132519	Ilomastat	D03793		C20H28N4O4	CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC	NITYDPDXAAFEIT-DYVFJYSZSA-N	No	0.9	388.211	0
23964	Tungsten	C00753	HMDB0001989	W	[W]	WFKWXMTUELFFGS-UHFFFAOYSA-N	No	NA	183.951	0
6450830	Ibutamoren mesylate	D04491		C28H40N4O8S2	CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N.CS(=O)(=O)O	DUGMCDWNXXFHDE-VZYDHVRKSA-N	Yes	NA	624.229	0
3026180	AC1MHGTQ			C16H27ClN2O2	CCCCOC1=CC=CC=C1NC(=O)CN(CC)CC.Cl	KQPCXCYSWUWKFP-UHFFFAOYSA-N	Yes	NA	314.176	0
447276	Vitamin A2 acid		HMDB0060092	C20H26O2	CC1=C(C(CC=C1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	SYESMXTWOAQFET-YCNIQYBTSA-N	No	5.6	298.193	0
6436043	Vitamin A2	C21797	HMDB0013117	C20H28O	CC1=C(C(CC=C1)(C)C)C=CC(=CC=CC(=CCO)C)C	XWCYDHJOKKGVHC-OVSJKPMPSA-N	No	5.4	284.214	0
136795022	NG-Nitro-D-arginine			C6H14N5O4+	C(CC(C(=O)O)[NH3+])CN=C(N)N[N+](=O)[O-]	MRAUNPAHJZDYCK-SCSAIBSYSA-O	No	-3.6	220.105	1
2733509	Nomega-Me-D-Arg			C9H20N4O4	CC(=O)O.CN=C(N)NCCCC(C(=O)O)N	IKPNWIGTWUZCKM-NUBCRITNSA-N	Yes	NA	248.148	0
4047	mefruside	D01877		C13H19ClN2O5S2	CC1(CCCO1)CN(C)S(=O)(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N	SMNOERSLNYGGOU-UHFFFAOYSA-N	No	0.9	382.042	0
11000442	Artemisitene			C15H20O5	CC1CCC2C(=C)C(=O)OC3C24C1CCC(O3)(OO4)C	IGEBZMMCKFUABB-KPHNHPKPSA-N	No	2.7	280.131	0
540009	Deoxyqinghaosu			C15H22O4	CC1CCC2C(C(=O)OC3C24C1CCC(O3)(O4)C)C	ZQGMLVQZBIKKMP-UHFFFAOYSA-N	No	2.7	266.152	0
10922465	Artemisinic acid	C20309		C15H22O2	CC1CCC(C2C1CCC(=C2)C)C(=C)C(=O)O	PLQMEXSCSAIXGB-SAXRGWBVSA-N	No	3.8	234.162	0
6543478	Arteannuin B			C15H20O3	CC1CCC2C(=C)C(=O)OC23C1CCC4(C3O4)C	QWQSMEDUZQDVLA-KPHNHPKPSA-N	No	2.6	248.141	0
2119	alprenolol	D07156	HMDB0015004	C15H23NO2	CC(C)NCC(COC1=CC=CC=C1CC=C)O	PAZJSJFMUHDSTF-UHFFFAOYSA-N	No	3.1	249.173	0
171322	4-hydroxy-alprenolol		HMDB0061122	C15H23NO3	CC(C)NCC(COC1=C(C=C(C=C1)O)CC=C)O	HNXRWPIZRBNFDD-UHFFFAOYSA-N	No	2.7	265.168	0
32510	24589-78-4			C6H12F3NOSi	CN(C(=O)C(F)(F)F)[Si](C)(C)C	MSPCIZMDDUQPGJ-UHFFFAOYSA-N	No	NA	199.064	0
2757	CINCHONIDINE		HMDB0030282	C19H22N2O	C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O	KMPWYEUPVWOPIM-UHFFFAOYSA-N	No	2.7	294.173	0
5790	floxuridine	"C11736;D04197"	HMDB0014467	C9H11FN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O	ODKNJVUHOIMIIZ-RRKCRQDMSA-N	No	-1.2	246.065	0
129630317	O- P-			C13H20N2O4	C1=CC=C(C=C1)CC(=O)O.C(CC(C(=O)O)N)CN	LRSYFEZBIMVWRY-FZSMXKCYSA-N	Yes	NA	268.142	0
114894	Glutathione isopropyl ester			C13H23N3O6S	CC(C)OC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N	MVNCPACIPXNJIW-IUCAKERBSA-N	No	-3.4	349.131	0
133043	Alkasar-18			C27H49N3O5	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O	HQHQCEKUGWOYPS-URBBEOKESA-N	No	7.1	495.367	0
440936	arbutin	C06186		C12H16O7	C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O	BJRNKVDFDLYUGJ-RMPHRYRLSA-N	No	-0.7	272.09	0
2954	dapi			C16H15N5	C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=N)N)C(=N)N	FWBHETKCLVMNFS-UHFFFAOYSA-N	No	1.6	277.133	0
160166	28718-90-3			C16H17Cl2N5	C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=N)N)C(=N)N.Cl.Cl	FPNZBYLXNYPRLR-UHFFFAOYSA-N	Yes	NA	349.086	0
44263865	MUXF			C39H66N2O29	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(CO6)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O	UNMLVGNWZDHBRA-UFAVQCRNSA-N	No	-11.6	1026.375	0
5287407	gamma-Cyclodextrin			C48H80O40	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O	GDSRMADSINPKSL-HSEONFRVSA-N	No	-17.2	1296.423	0
11169	OCTAMETHYLCYCLOTETRASILOXANE			C8H24O4Si4	C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C	HMMGMWAXVFQUOA-UHFFFAOYSA-N	No	NA	296.075	0
8852	DECAMETHYLTETRASILOXANE			C10H30O3Si4	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	YFCGDEUVHLPRCZ-UHFFFAOYSA-N	No	NA	310.127	0
6452212	Formazan			CH4N4	C(=NN)N=N	VMGAPWLDMVPYIA-JAPQQGQESA-N	No	0.7	72.044	0
3246995	DMPG			C34H67O10P	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCC	BPHQZTVXXXJVHI-AJQTZOPKSA-N	No	10	666.447	0
516893	Potassium bicarbonate	"D02077;C18606"		CHKO3	C(=O)(O)[O-].[K+]	TYJJADVDDVDEDZ-UHFFFAOYSA-M	Yes	NA	99.956	0
1530	PhIP	C16038	HMDB0041008	C13H12N4	CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N	UQVKZNNCIHJZLS-UHFFFAOYSA-N	No	2.2	224.106	0
5382	tcpobop			C16H8Cl4N2O2	C1=CC(=CC=C1OC2=C(C=C(C=N2)Cl)Cl)OC3=C(C=C(C=N3)Cl)Cl	BAFKRPOFIYPKBQ-UHFFFAOYSA-N	No	6	401.931	0
114982	Resorufin benzyl ether			C19H13NO3	C1=CC=C(C=C1)COC2=CC3=C(C=C2)N=C4C=CC(=O)C=C4O3	XNZRYTITWLGTJS-UHFFFAOYSA-N	No	2.9	303.09	0
46735	IN 251			C17H26Br2N2	C[N+](C)(C)CCCCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]	UPQHUJSVEOJFCA-UHFFFAOYSA-L	Yes	NA	418.044	0
91649	Hydroxyflutamide	C14204	HMDB0060949	C11H11F3N2O4	CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O	YPQLFJODEKMJEF-UHFFFAOYSA-N	No	2.2	292.067	0
104815	cuprous ion			Cu+	[Cu+]	VMQMZMRVKUZKQL-UHFFFAOYSA-N	No	NA	62.93	1
13042084	5-Isoxazoleacetic acid			C5H5NO3	C1=C(ON=C1)CC(=O)O	XQFWVJKTSSNQMC-UHFFFAOYSA-N	No	-0.1	127.027	0
7958	2,6-Dimethyl-4-heptanone		"HMDB0013821;HMDB0031417"	C9H18O	CC(C)CC(=O)CC(C)C	PTTPXKJBFFKCEK-UHFFFAOYSA-N	No	2.5	142.136	0
63103	2,2',3,4'-Tetrachlorobiphenyl			C12H6Cl4	C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2)Cl)Cl	ALFHIHDQSYXSGP-UHFFFAOYSA-N	No	6	291.919	0
6918166	Tcv-309			C30H34BrN5O7	CCC[N+]1=CC(=CC(=C1)Br)C(=O)N(CCC(=O)NCCOC(=O)N2CCC3=CC=CC=C3C2)C4=CC=CC=C4.[N+](=O)([O-])[O-]	DVGLBKDNVHDMTD-UHFFFAOYSA-O	Yes	NA	655.164	0
9821569	HU-210			C25H38O3	CCCCCCC(C)(C)C1=CC2=C(C3CC(=CCC3C(O2)(C)C)CO)C(=C1)O	SSQJFGMEZBFMNV-WOJBJXKFSA-N	No	6.4	386.282	0
2977	delta-8-tetrahydrocannabinol			C21H30O2	CCCCCC1=CC2=C(C3CC(=CCC3C(O2)(C)C)C)C(=C1)O	HCAWPGARWVBULJ-UHFFFAOYSA-N	No	5.7	314.225	0
123723	Veliflapon	D06664		C23H23NO3	C1CCC(C1)C(C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)C(=O)O	ZEYYDOLCHFETHQ-JOCHJYFZSA-N	No	5.4	361.168	0
68476	4-Aminoquinoline			C9H8N2	C1=CC=C2C(=C1)C(=CC=N2)N	FQYRLEXKXQRZDH-UHFFFAOYSA-N	No	1.6	144.069	0
3000477	UC-38			C14H18ClNO3S	CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)Cl	AXTNFJKQZPETJA-UHFFFAOYSA-N	No	4.2	315.07	0
19020179	1,2-Oxathiin			C4H4OS	C1=COSC=C1	YBKGERLDRMINOV-UHFFFAOYSA-N	No	1.3	99.998	0
20542956	Oxathiin carboxanilide			C11H9NO2S	C1=CC=C(C=C1)NC(=O)C2=CC=COS2	ZSUMCRSGZQLTDK-UHFFFAOYSA-N	No	2.4	219.035	0
6918298	Adrogolide hydrochloride	D02775		C22H26ClNO4S	CCCC1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)OC(=O)C)OC(=O)C.Cl	NPEZSCRKHFTLPE-MYXGOWFTSA-N	Yes	NA	435.127	0
92253	Levobupivacaine	"C07887;D08116"	HMDB0015137	C18H28N2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C	LEBVLXFERQHONN-INIZCTEOSA-N	No	3.4	288.22	0
70267806	Soybean Isoflavones			C46H32O14	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O.C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O	XCQOGAANCNLODU-UHFFFAOYSA-N	Yes	NA	808.179	0
12935322	glycone			C2H3NO3	C(C(=O)O)N=O	RMZNXRYIFGTWPF-UHFFFAOYSA-N	No	-0.7	89.011	0
74600	Tetrafluorophthalonitrile			C8F4N2	C(#N)C1=C(C(=C(C(=C1F)F)F)F)C#N	OFLRJMBSWDXSPG-UHFFFAOYSA-N	No	1.8	200	0
5889665	Dimethomorph	C18583		C21H22ClNO4	COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC	QNBTYORWCCMPQP-NBVRZTHBSA-N	No	3.9	387.124	0
60208888	Rebaudioside C			C44H70O22	CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O	QSRAJVGDWKFOGU-WBXIDTKBSA-N	No	-2.3	950.436	0
444732	trichostatin A			C17H22N2O3	CC(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C	RTKIYFITIVXBLE-QEQCGCAPSA-N	No	2.7	302.163	0
439252	Glutaryl CoA		HMDB0001339	C26H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O)O	SYKWLIJQEHRDNH-KRPIADGTSA-N	No	-5.8	881.147	0
86453	Cloransulam-methyl	C10907	HMDB0033147	C15H13ClFN5O5S	CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F	BIKACRYIQSLICJ-UHFFFAOYSA-N	No	3.1	429.031	0
6439397	E3330			C21H30O6	CCCCCCCCCC(=CC1=C(C(=O)C(=C(C1=O)OC)OC)C)C(=O)O	AALSSIXXBDPENJ-FYWRMAATSA-N	No	5.3	378.204	0
72116	Losoxantrone			C22H27N5O4	C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC4=C3C2=NN4CCNCCO)NCCNCCO	YROQEQPFUCPDCP-UHFFFAOYSA-N	No	0.6	425.206	0
29936	Ferric ion	C14819		Fe+3	[Fe+3]	VTLYFUHAOXGGBS-UHFFFAOYSA-N	No	NA	55.935	3
56841867	Corticostatin			C167H257N47O46	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC9=CC=CC=C9)N	ZKALIGRYJXFMNS-XBDDSDALSA-N	No	-18.5	3657.925	0
168074	CDAMP			C10H22NO2PS	CN(C)CCSP(=O)(C)OC1CCCC1	UIKFLAOIGHWXAU-UHFFFAOYSA-N	No	1.2	251.111	0
170447	Molybdenum Blue			H2MoO2-2	O.[O-2].[Mo]	JKFSBWLBCBCFFQ-UHFFFAOYSA-N	Yes	NA	131.911	-2
68604	Setoperone	D02686		C21H24FN3O2S	CC1=C(C(=O)N2CCSC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F	RBGAHDDQSRBDOG-UHFFFAOYSA-N	No	2.8	401.157	0
83954	Erythromycin A enol ether			C37H65NO12	CCC1C(C(C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)C)C)C)O)(C)O	JFVYXJKGJMUGRG-KJPZRSJGSA-N	No	3.3	715.451	0
40119	DOXANTRAZOLE			C14H8N4O3S	C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C4=NNN=N4	VIDCTSLIEZMQRF-UHFFFAOYSA-N	No	1.4	312.032	0
19758701	SODIUM ALUMINOSILICATE			AlNaO6Si2	[O-][Si](=O)[O-].[O-][Si](=O)[O-].[Na+].[Al+3]	URGAHOPLAPQHLN-UHFFFAOYSA-N	Yes	NA	201.895	0
161839	Pyroglutamyl-phenylalanyl-prolinamide			C19H24N4O4	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C3CCC(=O)N3)C(=O)N	ZETOYWKJNIJFCR-KKUMJFAQSA-N	No	-0.6	372.18	0
20796	Ethylene dimethanesulfonate			C4H10O6S2	CS(=O)(=O)OCCOS(=O)(=O)C	QSQFARNGNIZGAW-UHFFFAOYSA-N	No	-0.9	217.992	0
45281170	ubiquinol-9			C54H84O4	CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	NPCOQXAVBJJZBQ-WJNLUYJISA-N	No	18.3	796.637	0
11150150	phospho-tyrosine			C9H12NO6P	C1=CC(=CC=C1CC(C(=O)O)NP(=O)(O)O)O	HBOCNGZYIAZFSU-QMMMGPOBSA-N	No	-0.6	261.04	0
70684	3-bromopyruvic acid			C3H3BrO3	C(C(=O)C(=O)O)Br	PRRZDZJYSJLDBS-UHFFFAOYSA-N	No	0.5	165.927	0
5464097	Trandolaprilat	C21515	HMDB0060583	C22H30N2O5	CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O	AHYHTSYNOHNUSH-HXFGRODQSA-N	No	1.2	402.215	0
44277532	Bryostatins	C05149		C47H68O17	CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O	MJQUEDHRCUIRLF-YCVQJEHTSA-N	No	4	904.446	0
65399	Triciribine			C13H16N6O4	CN1C2=NC=NC3=C2C(=CN3C4C(C(C(O4)CO)O)O)C(=N1)N	HOGVTUZUJGHKPL-HTVVRFAVSA-N	No	-1.6	320.123	0
2723694	43076-61-5			C14H19ClO	CC(C)(C)C1=CC=C(C=C1)C(=O)CCCCl	RLKSQLJFGCDUOX-UHFFFAOYSA-N	No	4.2	238.112	0
511	Thiamine triphosphate	C03028	HMDB0001512	C12H20N4O10P3S+	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O	IWLROWZYZPNOFC-UHFFFAOYSA-O	No	-2.3	505.011	1
1132	cocarboxylase	C00068	HMDB0001372	C12H19N4O7P2S+	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O	AYEKOFBPNLCAJY-UHFFFAOYSA-O	No	-1.2	425.045	1
16003	VERNOLATE	C19097		C10H21NOS	CCCN(CCC)C(=O)SCCC	OKUGPJPKMAEJOE-UHFFFAOYSA-N	No	3.8	203.134	0
18933	Aminochlorthenoxazin hydrochloride			C10H12Cl2N2O2	C1=CC2=C(C=C1[NH3+])C(=O)NC(O2)CCCl.[Cl-]	ZEOBTWIUYHOVNR-UHFFFAOYSA-N	Yes	NA	262.028	0
3344	fenspiride	D07949		C15H20N2O2	C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3	FVNFBBAOMBJTST-UHFFFAOYSA-N	No	2.1	260.152	0
119446	FOR-MET-PHE-OH			C15H20N2O4S	CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC=O	VZQJQFGSAAGNSI-STQMWFEESA-N	No	0.5	324.114	0
20362	IN 206			C15H22Br2N2	C[N+](C)(C)CCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]	DFSBPMGFJCFTFQ-UHFFFAOYSA-L	Yes	NA	390.013	0
5282425	Prothiaden			C19H22ClNS	C[NH+](C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31.[Cl-]	XUPZAARQDNSRJB-CULRIWENSA-N	Yes	NA	331.116	0
54694371	Calycin			C18H10O5	C1=CC=C(C=C1)C2=C(C(=C3C4=CC=CC=C4OC3=O)OC2=O)O	CGRCGRBHNKRILW-JQIJEIRASA-N	No	2.6	306.053	0
129627674	bilin			C19H14N4	C1=CC(=CC2=NC(=CC3=CC=C(N3)C=C4C=CC=N4)C=C2)N=C1	PPRBOEHFGAHFGC-MDDUYVNBSA-N	No	1.2	298.122	0
146049	89398-06-1			C14H19NS	C1C2CN(CC1CSC2)CC3=CC=CC=C3	GGVNYPLCGOIQCO-UHFFFAOYSA-N	No	2.8	233.124	0
160024	Fidarestat	D01842		C12H10FN3O4	C1C(OC2=C(C13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N	WAAPEIZFCHNLKK-UFBFGSQYSA-N	No	-0.3	279.066	0
4768	phenoxybenzamine	"C07435;D08358"	HMDB0015061	C18H22ClNO	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	QZVCTJOXCFMACW-UHFFFAOYSA-N	No	4.4	303.139	0
2200	antazoline	D07458	HMDB0015689	C17H19N3	C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3	REYFJDPCWQRWAA-UHFFFAOYSA-N	No	2.6	265.158	0
127698	TPPCMP			C24H27N	C1CC(CC(=C1)C2=CC=CC=C2)CN3CCC(=CC3)C4=CC=CC=C4	XBGWTWPYCTZIIE-HXUWFJFHSA-N	No	5.1	329.214	0
101152406	3'-thiacytidine			C8H11N3O4S	C1=CN(C(=O)N=C1N)C2C(SC(O2)CO)O	FPJPTCHRIMPDSG-RRKCRQDMSA-N	No	-1.2	245.047	0
7929	M-XYLENE	C07208	HMDB0059810	C8H10	CC1=CC(=CC=C1)C	IVSZLXZYQVIEFR-UHFFFAOYSA-N	No	3.2	106.078	0
445063	131-48-6	C19910	HMDB0000230	C11H19NO9	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O	SQVRNKJHWKZAKO-PFQGKNLYSA-N	No	-3.5	309.106	0
9846716	k-252b			C26H19N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)O)O	AMSOPBXQXSAAAC-WOPPVIIVSA-N	No	2.4	453.132	0
65482	sinefungin	D05846		C15H23N7O5	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O	LMXOHSDXUQEUSF-YECHIGJVSA-N	No	-4.3	381.176	0
308171	4-Hydroxyifosfamide	C16553	HMDB0013861	C7H15Cl2N2O3P	C1COP(=O)(N(C1O)CCCl)NCCCl	JHUJMHKRHQPBRG-UHFFFAOYSA-N	No	0.2	276.02	0
16132172	Neuropeptide gamma			C99H158N34O29S	CCC(C)C(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC4=CN=CN4)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)N	NISSWFHUIGHJLY-DKRDOARVSA-N	No	-14	2320.169	0
6436660	Dehydroergosterol			C28H42O	CC(C)C(C)C=CC(C)C1CCC2C1(CC=C3C2=CC=C4C3(CCC(C4)O)C)C	QSVJYFLQYMVBDR-CMNOFMQQSA-N	No	6.9	394.324	0
9803310	Eburicol			C31H52O	CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C	XJLZCPIILZRCPS-ANMPWZFDSA-N	No	9.4	440.402	0
3913	TETRAMISOLE	D08576		C11H12N2S	C1CSC2=NC(CN21)C3=CC=CC=C3	HLFSDGLLUJUHTE-UHFFFAOYSA-N	No	1.8	204.072	0
13355	Sodium tartrate			C4H4Na2O6	C(C(C(=O)[O-])O)(C(=O)[O-])O.[Na+].[Na+]	HELHAJAZNSDZJO-UHFFFAOYSA-L	Yes	NA	193.98	0
44567785	lactoferricin			C134H212N42O27S3	CCC(C)C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CO)C)CC(C)C)CCCCN)CCCCN)CCSC)CCCNC(=N)N)CC3=CNC4=CC=CC=C43)CCC(=O)N)CC5=CNC6=CC=CC=C65)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CC7=CC=CC=C7)N)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC8=CC=CC=C8)C(=O)O)C(C)O	CFFMZOZGXDAXHP-HOKBLYKWSA-N	No	-3.7	2938.57	0
16132444	Lactoferricin B			C141H226N46O29S3	CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(CC7=CC=CC=C7)N	CSSYQJWUGATIHM-IKGCZBKSSA-N	No	-6.1	3124.682	0
132366	Bme-dtta			C46H82N4O14	CCCCCCCCCCCCCC(=O)OCCN(CCN(CCOC(=O)CCCCCCCCCCCCC)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O	DPPOUICPKFINOH-UHFFFAOYSA-N	No	5.4	914.583	0
43157	Eniluracil	D03998		C6H4N2O2	C#CC1=CNC(=O)NC1=O	JOZGNYDSEBIJDH-UHFFFAOYSA-N	No	-0.7	136.027	0
249332	Vincristine sulfate	"C13974;D02197"		C46H58N4O14S	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O	AQTQHPDCURKLKT-JKDPCDLQSA-N	Yes	NA	922.367	0
133082079	Peptide PACAP			C199H322N60O53S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC6=CN=CN6)N	SIOKKMOWMDCVKB-RGBLINGASA-N	No	-16.2	4434.413	0
2534	calyculin A			C50H81N4O15P	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	FKAWLXNLHHIHLA-UHFFFAOYSA-N	No	1.8	1008.544	0
6432319	isopropenyloxy			C3H5O	CC(=O)[CH2]	HNUKTDKISXPDPA-UHFFFAOYSA-N	No	-0.1	57.034	0
5289540	Ubiquinone 7			C44H66O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	DBESHHFMIFSNRV-RJYQSXAYSA-N	No	13.8	658.496	0
6391647	Food orange 7			C32H44O2	CCOC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C)C)C	GIRXTOSJOKKBHO-BQTUIHPCSA-N	No	10.1	460.334	0
151247	l-Tyrosinol			C9H13NO2	C1=CC(=CC=C1CC(CO)N)O	DBLDQZASZZMNSL-QMMMGPOBSA-N	No	0.3	167.095	0
3224	endosulfan	C11090		C9H6Cl6O3S	C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl	RDYMFSUJUZBWLH-UHFFFAOYSA-N	No	3.8	405.814	0
73351659	53632-49-8			C44H69N13O11	CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC	VUFFRQVVDOLRNK-OOQPGHNASA-N	No	-2.9	955.524	0
3037102	beta-Sitosterol sulfate			C29H50O4S	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C)C(C)C	IPVNPUHVCZJVOI-VJSFXXLFSA-N	No	9	494.343	0
23666110	LIOTHYRONINE SODIUM	D01011		C15H11I3NNaO4	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])N)I)I)O.[Na+]	SBXXSUDPJJJJLC-YDALLXLXSA-M	Yes	NA	672.772	0
129664526	glycine benzoate			C9H9NO4	C1=CC=C(C=C1)C(=O)OOC(=O)CN	WIAOKTRTPLTJKP-UHFFFAOYSA-N	No	0.9	195.053	0
73427344	Fucosyl-GM1			C63H109N3O35	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)O)NC(=O)C)OC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C)O	RSGRJCGAOAMTET-BBELEOPTSA-N	No	-5.5	1467.684	0
131750168	SODIUM MORRHUATE			C20H18N6Na2O9S	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(N=C(C(C4=CC=C(C=C4)[O-])C(=O)O)[O-])OC)OC2)C(=O)O.[Na+].[Na+]	GRIXGZQULWMCLU-UHFFFAOYSA-L	Yes	NA	564.065	0
3042090	Eptazocine	D07904		C15H21NO	CC12CCN(CC(C1)CC3=C2C=C(C=C3)O)C	ZOWQTJXNFTWSCS-IAQYHMDHSA-N	No	3	231.162	0
74538736	spermidine spermine			C17H45N7	C(CCNCCCN)CN.C(CCNCCCN)CNCCCN	AIDBFMRDPBVQGU-UHFFFAOYSA-N	Yes	NA	347.374	0
6447858	N-Solanesyl-N,N'-bis(3,4-dimethoxybenzyl)ethylenediamine			C65H100N2O4	CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCN(CCNCC1=CC(=C(C=C1)OC)OC)CC2=CC(=C(C=C2)OC)OC)C)C)C)C)C)C)C)C)C	RFCLMDXUHUITAX-KBKIXUIHSA-N	No	19.1	972.768	0
10100	Dextropropoxyphene	"C07406;D07809"		C22H29NO2	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C	XLMALTXPSGQGBX-GCJKJVERSA-N	No	4.2	339.22	0
24833	THALLIUM SULFATE	C18567		O4STl2	[O-]S(=O)(=O)[O-].[Tl+].[Tl+]	YTQVHRVITVLIRD-UHFFFAOYSA-L	Yes	NA	505.901	0
7443	1,2-Dichloro-4-nitrobenzene			C6H3Cl2NO2	C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl	NTBYINQTYWZXLH-UHFFFAOYSA-N	No	3.1	190.954	0
68068	Tetraphenylcyclopentadienone			C29H20O	C1=CC=C(C=C1)C2=C(C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5	PLGPSDNOLCVGSS-UHFFFAOYSA-N	No	6.4	384.151	0
6435924	"(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"			C24H28N4O10S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.C1C2N(C1=O)C(C(=CCO)O2)C(=O)O	QJVHTELASVOWBE-AGNWQMPPSA-N	Yes	NA	564.153	0
23665637	Co-amoxiclav			C24H27KN4O10S	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.C1C2N(C1=O)C(C(=CCO)O2)C(=O)[O-].[K+]	DWHGNUUWCJZQHO-ZVDZYBSKSA-M	Yes	NA	602.108	0
4614	oxaprozin	"C07356;D00463"	HMDB0015126	C18H15NO3	C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3	OFPXSFXSNFPTHF-UHFFFAOYSA-N	No	4.2	293.105	0
2447	Bromisoval	"C12829;D01391"		C6H11BrN2O2	CC(C)C(C(=O)NC(=O)N)Br	CMCCHHWTTBEZNM-UHFFFAOYSA-N	No	1.1	222	0
339455	Pyrazoloacridine			C19H21N5O3	CN(C)CCCN1C2=C3C(=C(C=C2)[N+](=O)[O-])NC4=C(C3=N1)C=C(C=C4)OC	HZCWPKGYTCJSEB-UHFFFAOYSA-N	No	3	367.164	0
69020	Glycinamide		HMDB0062472	C2H6N2O	C(C(=O)N)N	BEBCJVAWIBVWNZ-UHFFFAOYSA-N	No	-1.8	74.048	0
160913	Glycineamide ribonucleotide	C03838	HMDB0002022	C7H15N2O8P	C(C1C(C(C(O1)NC(=O)CN)O)O)OP(=O)(O)O	OBQMLSFOUZUIOB-SHUUEZRQSA-N	No	-6.8	286.057	0
130091	Transfectam			C49H102N6O2	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)CC(=O)NC(=O)C(CCCNCCCN)NCCCN	OPCHFPHZPIURNA-MFERNQICSA-N	No	15.8	806.806	0
101086351	Glu-Glu-Phe			C19H25N3O8	C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)N	YLJHCWNDBKKOEB-IHRRRGAJSA-N	No	-4	423.164	0
132642	BM 15.0639			C31H48O4	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)OCCCOC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	JRWAECOISIRHOS-UHFFFAOYSA-N	No	9.9	484.355	0
3081912	Indium in 111 pentetreotide [USAN]	D02108		C63H84InN13O19S2	[H+].CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[In+3]	ONJXCGCIKIYAPL-UHFFFAOYSA-K	Yes	NA	1505.449	0
168870	Hydergine	C14053		C32H45N5O8S	CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O.CS(=O)(=O)O	UOOWRCRLTSXSAV-GSZJWLEYSA-N	Yes	NA	659.299	0
3035594	FK-838			C21H18N4O3	C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=NN(C(=O)C=C4)CCCC(=O)O	FKJPZJACCBMNKZ-UHFFFAOYSA-N	No	2.1	374.138	0
3033538	Dapiprazole	D07775	HMDB0014443	C19H27N5	CC1=CC=CC=C1N2CCN(CC2)CCC3=NN=C4N3CCCC4	RFWZESUMWJKKRN-UHFFFAOYSA-N	No	2.4	325.227	0
6917787	Dapiprazole hydrochloride	D03648		C19H28ClN5	CC1=CC=CC=C1N2CCN(CC2)CCC3=NN=C4N3CCCC4.Cl	ZIODNPFQZIHCOE-UHFFFAOYSA-N	Yes	NA	361.203	0
2724387	6-Thioguanosine			C10H13N5O4S	C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=S)N	OTDJAMXESTUWLO-UUOKFMHZSA-N	No	-1.2	299.069	0
3032417	6-Thiouric acid	C16613	"HMDB0060417;HMDB0060601"	C5H4N4O2S	C12=C(NC(=O)N1)NC(=O)NC2=S	SXHQUGJSTGOXMD-UHFFFAOYSA-N	No	-1.3	184.005	0
425990	Paeoniflorin			C23H28O11	CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O	YKRGDOXKVOZESV-UHFFFAOYSA-N	No	-1	480.163	0
8522	IODOANTIPYRINE			C11H11IN2O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)I	ZZOBLCHCPLOXCE-UHFFFAOYSA-N	No	1.3	313.992	0
5750	MEPERIDINE HYDROCHLORIDE	D01383		C15H22ClNO2	CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2.Cl	WCNLCIJMFAJCPX-UHFFFAOYSA-N	Yes	NA	283.134	0
443406	Bremazocine	C11791		C20H29NO2	CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O	ZDXGFIXMPOUDFF-XLIONFOSSA-N	No	3.9	315.22	0
71312050	CHEMBL2172263			C22H27ClN2O6S	C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)CC=CC3=CC=C(C=C3)Cl.OS(=O)(=O)O	OVMQIVIYKXXEIT-TYYBGVCCSA-N	Yes	NA	482.128	0
440210	bis(adenosine)-5'-pentaphosphate	C04058		C20H29N10O22P5	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	OIMACDRJUANHTJ-XPWFQUROSA-N	No	-9.4	916.015	0
57418835	20410-55-3			O16P5-7	[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	QTPILKSJIOLICA-UHFFFAOYSA-G	No	-7	410.787	-7
123694	Diadenosine hexaphosphate	C20190	HMDB0001282	C20H30N10O25P6	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O	PZCFFCOJNXGTIM-XPWFQUROSA-N	No	-10.5	995.981	0
129720435	trimethylaminodiphenylhexatriene			C21H23N	CC1=C(C(=C(C(=C1)C(=CC=CC=C)C2=CC=CC=C2)C)C)N	NJEVUFAMGVUPEY-SRQUHQSVSA-N	No	6.3	289.183	0
104841	Quin 2			C26H27N3O10	CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCC2=NC3=C(C=C(C=C3C=C2)OC)N(CC(=O)O)CC(=O)O	XCBWMEWFFNUFLV-UHFFFAOYSA-N	No	2.7	541.17	0
6710714	35013-72-0			C14H19N3O5S	C1CC(=O)N(C1=O)OC(=O)CCCCC2C3C(CS2)NC(=O)N3	YMXHPSHLTSZXKH-RVBZMBCESA-N	No	-0.2	341.105	0
517063	SODIUM ISETHIONATE			C2H5NaO4S	C(CS(=O)(=O)[O-])O.[Na+]	LADXKQRVAFSPTR-UHFFFAOYSA-M	Yes	NA	147.981	0
16230	AMILORIDE HYDROCHLORIDE			C6H9Cl2N7O	C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl	ACHKKGDWZVCSNH-UHFFFAOYSA-N	Yes	NA	265.025	0
129628202	atp-adp			C13H27N6O20P5	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.C(CN)C(O)(P(=O)(O)O)P(=O)(O)O	UOKLLKCSUDHWGJ-MCDZGGTQSA-N	Yes	NA	741.997	0
80822	6406-32-2			C33H23N5Na2O6S2	CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C=C(C=CC5=C(C=C4)N=NC6=CC=CC=C6)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+]	WIJFNHCSNFYEFH-UHFFFAOYSA-L	Yes	NA	695.089	0
21863049	eicosatetraenoic acid			C20H32O2	CCCCCCCCCCCC=CC=CC=CC=CC(=O)O	IQLUYYHUNSSHIY-HZUMYPAESA-N	No	7.8	304.24	0
6100	Bretylium tosylate	D00645		C18H24BrNO3S	CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)S(=O)(=O)[O-]	KVWNWTZZBKCOPM-UHFFFAOYSA-M	Yes	NA	413.066	0
85570	tosylate			C7H7O3S-	CC1=CC=C(C=C1)S(=O)(=O)[O-]	JOXIMZWYDAKGHI-UHFFFAOYSA-M	No	1.6	171.012	-1
108151	KT6149			C24H34N6O8S2	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)NCCSSCCNC(=O)CCC(C(=O)O)N	BIOSTZMAOGCGSC-CYUGEGSCSA-N	No	-3.6	598.188	0
87271200	sulfhydryl glutathione			C10H17N3O6S2	C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)NS	VKJCJSNMDRRWSG-WDSKDSINSA-N	No	-3.5	339.056	0
31195	CLODRONATE DISODIUM	D07720		CH2Cl2Na2O6P2	C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.[Na+].[Na+]	HJKBJIYDJLVSAO-UHFFFAOYSA-L	Yes	NA	287.85	0
461204	BILA 2185BS	C15657		C35H46N4O4S	CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CN3CCC(CC3C(=O)NC(C)(C)C)SC4=CC=NC=C4)O	WVPSCZBMYQIZMS-QNRWOPMTSA-N	No	5.5	618.324	0
122123	4-Fluoro-7-nitrobenzofurazan			C6H2FN3O3	C1=C(C2=NON=C2C(=C1)F)[N+](=O)[O-]	PGZIDERTDJHJFY-UHFFFAOYSA-N	No	1.1	183.008	0
71327	Semduramicin	D05820		C45H76O16	CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)O)OC)C)O)C)C)OC7CCC(C(O7)C)OC)(C)O)C	WINSLRIENGBHSH-ASZYJFLUSA-N	No	3.8	872.513	0
3085092	salinomycin	"C15690;D08502"		C42H70O11	CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)O	KQXDHUJYNAXLNZ-XQSDOZFQSA-N	No	5.7	750.492	0
10006	HYDANTOIN	C05146		C3H4N2O2	C1C(=O)NC(=O)N1	WJRBRSLFGCUECM-UHFFFAOYSA-N	No	-1.7	100.027	0
37786	BP 4,5-Epoxide	C14851	HMDB0060091	C20H12O	C1=CC=C2C3=C4C(=CC2=C1)C5C(O5)C6=CC=CC(=C64)C=C3	XGZQLNASOQVQTD-UHFFFAOYSA-N	No	4.7	268.089	0
114831	(1S,2S)-1,2-dihydronaphthalene-1,2-diol	C04514		C10H10O2	C1=CC=C2C(C(C=CC2=C1)O)O	QPUHWUSUBHNZCG-UWVGGRQHSA-N	No	0.8	162.068	0
30616	1,1,2-TRICHLOROPROPENE			C3H3Cl3	CC(=C(Cl)Cl)Cl	LIPPKMMVZOHCIF-UHFFFAOYSA-N	No	3	143.93	0
18321	Trichloropropene oxide			C3H3Cl3O	C1C(O1)C(Cl)(Cl)Cl	VFEXYZINKMLLAK-UHFFFAOYSA-N	No	1.8	159.925	0
2767	cis-Diaminedichloroplatinum		HMDB0014656	Cl2H4N2Pt	[NH2-].[NH2-].Cl[Pt+2]Cl	DQLATGHUWYMOKM-UHFFFAOYSA-L	Yes	NA	296.94	0
22169421	bisbenzylisoquinoline			C23H19N	C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C(=N2)CC4=CC=CC=C4	BJWWOUUGCAPHOV-UHFFFAOYSA-N	No	6	309.152	0
73481	Fangchinoline			C37H40N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC	IIQSJHUEZBTSAT-VMPREFPWSA-N	No	6.1	608.289	0
5422	Isotetrandrine	C17060	HMDB0030174	C38H42N2O6	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	WVTKBKWTSCPRNU-UHFFFAOYSA-N	No	6.4	622.304	0
136374402	poly I:C			C57H73N21O44P6	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)O)O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=CNC6=O)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C8N=CNC9=O)COP(=O)(O)O)O)O	INGJKBXWOTWTRP-FRCWJHAJSA-N	Yes	NA	1941.255	0
23668620	Amphotericin b deoxycholate			C71H112NNaO21	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O.CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]	NFHDUMMQBQTVTR-OXEBIIQQSA-M	Yes	NA	1337.762	0
5284474	Trp-P-1	C19306	HMDB0029746	C13H13N3	CC1=C(N=C(C2=C1NC3=CC=CC=C32)C)N	LVTKHGUGBGNBPL-UHFFFAOYSA-N	No	2	211.111	0
5284476	Trp-P-2	C14416	HMDB0033188	C12H11N3	CC1=C2C3=CC=CC=C3NC2=CC(=N1)N	LKKMLIBUAXYLOY-UHFFFAOYSA-N	No	2	197.095	0
214764	BRN 1186791			C16H24N4O5P2	C1CN1P(=O)(N2CC2)OC3=CC=C(C=C3)OP(=O)(N4CC4)N5CCOCC5	CAPLAJGKUAWUIL-UHFFFAOYSA-N	No	0.4	414.122	0
21233	METOCURINE	C07919	HMDB0015429	C40H48N2O6+2	C[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C	JFXBEKISTKFVAB-AJQTZOPKSA-N	No	6.7	652.351	2
13649426	Atipamezole hydrochloride			C14H17ClN2	CCC1(CC2=CC=CC=C2C1)C3=CN=CN3.Cl	PCCVCJAQMHDWJY-UHFFFAOYSA-N	Yes	NA	248.108	0
114811	Florfenicol	D04194		C12H14Cl2FNO4S	CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O	AYIRNRDRBQJXIF-NXEZZACHSA-N	No	0.8	357	0
15723	Azacyclonol			C18H21NO	C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O	ZMISODWVFHHWNR-UHFFFAOYSA-N	No	2.9	267.162	0
12404	1-EICOSANOL		HMDB0011619	C20H42O	CCCCCCCCCCCCCCCCCCCCO	BTFJIXJJCSYFAL-UHFFFAOYSA-N	No	9.5	298.324	0
21863233	carbodiimide hydrochloride			CH3ClN2	C(=N)=N.Cl	DCPMPXBYPZGNDC-UHFFFAOYSA-N	Yes	NA	77.998	0
6885	PHTHALIDE		HMDB0032469	C8H6O2	C1C2=CC=CC=C2C(=O)O1	WNZQDUSMALZDQF-UHFFFAOYSA-N	No	0.8	134.037	0
11161	556-33-2		HMDB0029419	C6H11N3O4	C(C(=O)NCC(=O)NCC(=O)O)N	XKUKSGPZAADMRA-UHFFFAOYSA-N	No	-3.6	189.075	0
68613	90779-69-4	D03008		C43H67N11O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O	VWXRQYYUEIYXCZ-AVTFEHRISA-N	No	-1.9	993.441	0
6441039	Menahydroquinone-4			C31H42O2	CC1=C(C2=CC=CC=C2C(=C1CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)O	NIOZAZRLJCBEGX-GHDNBGIDSA-N	No	10.3	446.318	0
10434409	Menatetrenone Epoxide			C31H40O3	CC(=CCCC(=CCCC(=CCCC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)C)C)C)C	TUZHANAISKEZFG-GHDNBGIDSA-N	No	8.5	460.298	0
9898337	GS-522			C42H71N15O22	CC(C(C(=O)NCC(=O)NC(C(C)O)C(=O)NCC(=O)NCC(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NCC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)CN)O	QHRKUKVLFJBEQL-CPVSMZBNSA-N	No	-13.9	1137.49	0
440646	Tautomycin	C05372		C41H66O13	CC1CCC2(CCC(C(O2)C(C)CCC(C(C)C(=O)CC(C(C(C(C)C)OC(=O)CC(C3=C(C(=O)OC3=O)C)O)OC)O)O)C)OC1CCC(C)C(=O)C	RFCWHQNNCOJYTR-IRCAEPKSSA-N	No	4.9	766.45	0
198746	Osemozotan hydrochloride			C19H22ClNO5	C1C(OC2=CC=CC=C2O1)CNCCCOC3=CC4=C(C=C3)OCO4.Cl	GGNCUSDIUUCNKE-RSAXXLAASA-N	Yes	NA	379.119	0
10301	1,4-Benzodioxane			C8H8O2	C1COC2=CC=CC=C2O1	BNBQRQQYDMDJAH-UHFFFAOYSA-N	No	2	136.052	0
516900	POTASSIUM PERCHLORATE	D07232		ClKO4	[O-]Cl(=O)(=O)=O.[K+]	YLMGFJXSLBMXHK-UHFFFAOYSA-M	Yes	NA	137.912	0
71149	Broxaterol			C9H15BrN2O2	CC(C)(C)NCC(C1=CC(=NO1)Br)O	JBRBWHCVRGURBA-UHFFFAOYSA-N	No	1.1	262.032	0
11591	MERCURIC CYANIDE			C2HgN2	C(#N)[Hg]C#N	FQGYCXFLEQVDJQ-UHFFFAOYSA-N	No	NA	253.977	0
56843208	Mercury oxycyanide			C2Hg2N2O	C(#N)[Hg]O[Hg]C#N	FWJGYFKCKCRGIV-UHFFFAOYSA-N	No	NA	469.94	0
12500122	oxycyanide			C2N2O	C(#N)OC#N	IBAHLNWTOIHLKE-UHFFFAOYSA-N	No	0.4	68.001	0
19933	4-Chlorophenylbiguanide			C8H10ClN5	C1=CC(=CC=C1N=C(N)N=C(N)N)Cl	HTYFFCPFVMJTKM-UHFFFAOYSA-N	No	0.5	211.062	0
9570076	Proguanil hydrochloride	D02487		C11H17Cl2N5	CC(C)N=C(N)N=C(N)NC1=CC=C(C=C1)Cl.Cl	SARMGXPVOFNNNG-UHFFFAOYSA-N	Yes	NA	289.086	0
9915861	NB-506			C27H22N4O10	C1=CC2=C(C(=C1)O)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)NC=O)C6=C(N4C7C(C(C(C(O7)CO)O)O)O)C(=CC=C6)O	WHTCLLAVOBBKHK-ISCYQWKGSA-N	No	0.4	562.134	0
2724275	77377-52-7			C9H18F3NOSi	CC(C)(C)[Si](C)(C)N(C)C(=O)C(F)(F)F	QRKUHYFDBWGLHJ-UHFFFAOYSA-N	No	NA	241.111	0
162244	alpha-Hydroxyalprazolam		HMDB0013943	C17H13ClN4O	C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4)CO	ZURUZYHEEMDQBU-UHFFFAOYSA-N	No	0.9	324.078	0
182017	4-Hydroxyalprazolam		HMDB0060554	C17H13ClN4O	CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4	CEYGCFLPQFNPST-UHFFFAOYSA-N	No	1.6	324.078	0
5440	thiethylperazine	"C07132;D02354"	HMDB0014516	C22H29N3S2	CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C	XCTYLCDETUVOIP-UHFFFAOYSA-N	No	5.4	399.18	0
4093	METHACRYLIC ACID			C4H6O2	CC(=C)C(=O)O	CERQOIWHTDAKMF-UHFFFAOYSA-N	No	0.9	86.037	0
6435110	Hyvermectin			C95H146O28	CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)OC1C(C)C	SPBDXSGPUHCETR-VHJJIYNUSA-N	Yes	NA	1736.003	0
131751332	AS 1-5		HMDB0032843	C40H77NO9	CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O)O	FMRHRMJAYYLKAI-BYCLXTJYSA-N	No	10.5	715.56	0
2916	Phosphocysteamine			C2H8NO3PS	C(CSP(=O)(O)O)N	RZPNFYXFSHGGBE-UHFFFAOYSA-N	No	-4.4	156.996	0
5283544	Coenzyme Q6	C17568	HMDB0036062	C39H58O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	GXNFPEOUKFOTKY-LPHQIWJTSA-N	No	12	590.434	0
159678	Zirconyl chloride octahydrate			Cl2H18O9Zr	O.O.O.O.O.O.O.O.O=[Zr].Cl.Cl	FUBACIUATZGHAC-UHFFFAOYSA-N	Yes	NA	321.937	0
24564	Aluminum chloride hexahydrate	D02845		AlCl3H12O6	O.O.O.O.O.O.[Al](Cl)(Cl)Cl	JGDITNMASUZKPW-UHFFFAOYSA-K	Yes	NA	239.951	0
23995	Zirconium			Zr	[Zr]	QCWXUUIWCKQGHC-UHFFFAOYSA-N	No	NA	89.905	0
6918329	DA-1131			C18H27N3O6S2	CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C=CCNS(=O)(=O)C)C(=O)O)C(C)O	UXCCOLVNQUBDAJ-ZNVWNNIESA-N	No	-2.5	445.134	0
13293131	carbapenem			C6H7NO	C1C=CN2C1CC2=O	YZBQHRLRFGPBSL-RXMQYKEDSA-N	No	0	109.053	0
15134	1477-57-2			C12H20Cl4N2O2	C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl	FAOMZVDZARKPFJ-UHFFFAOYSA-N	No	4.1	366.025	0
31593	BENZNIDAZOLE	D02489		C12H12N4O3	C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]	CULUWZNBISUWAS-UHFFFAOYSA-N	No	0.9	260.091	0
25075996	Dynorphin A (1-13)			C75H126N24O15	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N	OVVIBUHLQIYUEU-IWIISZHXSA-N	No	-4.2	1602.983	0
5238	sodium iodide	"C14042;D04874"		INa	[Na+].[I-]	FVAUCKIRQBBSSJ-UHFFFAOYSA-M	Yes	NA	149.894	0
2915	cystamine			C4H12N2S2	C(CSSCCN)N	APQPRKLAWCIJEK-UHFFFAOYSA-N	No	-1	152.044	0
132680	N1,N12-Diacetylspermine	C03413	HMDB0002172	C14H30N4O2	CC(=O)NCCCNCCCCNCCCNC(=O)C	NPDTUDWGJMBVEP-UHFFFAOYSA-N	No	-0.6	286.237	0
5047642	Z-Phe-arg-amc			C33H36N6O6	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4	ZZGDDBWFXDMARY-UHFFFAOYSA-N	No	2.8	612.27	0
1641	Phaclofen			C9H13ClNO3P	C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl	VSGNGLJPOGUDON-UHFFFAOYSA-N	No	-2.4	249.032	0
2984	denbufylline			C16H24N4O3	CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C	HJPRDDKCXVCFOH-UHFFFAOYSA-N	No	1.9	320.185	0
5723	zardaverine			C12H10F2N2O3	COC1=C(C=CC(=C1)C2=NNC(=O)C=C2)OC(F)F	HJMQDJPMQIHLPB-UHFFFAOYSA-N	No	2.2	268.066	0
72124	Siguazodan			C14H16N6O	CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=NC)NC#N	NUHPODZZKHQQET-UHFFFAOYSA-N	No	1.3	284.139	0
71336	Lifarizine	D04735		C29H32N4	CC1=CC=C(C=C1)C2=NC(=C(N2)C)CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5	HTDFEXRUDGWNHA-UHFFFAOYSA-N	No	5.4	436.263	0
6811	PHTHALIC ANHYDRIDE			C8H4O3	C1=CC=C2C(=C1)C(=O)OC2=O	LGRFSURHDFAFJT-UHFFFAOYSA-N	No	1.3	148.016	0
160435	Methanediimine			CH2N2	C(=N)=N	VPKDCDLSJZCGKE-UHFFFAOYSA-N	No	1.1	42.022	0
31475	RAFOXANIDE	D05693		C19H11Cl2I2NO3	C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3O)I)I)Cl)Cl	NEMNPWINWMHUMR-UHFFFAOYSA-N	No	7	624.821	0
68816	DSIP			C35H48N10O15	CC(C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N	ZRZROXNBKJAOKB-GFVHOAGBSA-N	No	-7.1	848.33	0
3255	Erythrogran			C37H67NO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O	ULGZDMOVFRHVEP-UHFFFAOYSA-N	No	2.7	733.461	0
8246	neostigmine bromide	"C08197;D00995"		C12H19BrN2O2	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.[Br-]	LULNWZDBKTWDGK-UHFFFAOYSA-M	Yes	NA	302.063	0
1734	4-Diphenylacetoxy-1,1-dimethylpiperidinium			C21H26NO2+	C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C	HYJRTXSYDAFGJK-UHFFFAOYSA-N	No	4	324.196	1
11389353	Thionitrous acid			HNOS	N(=O)S	ICRHORQIUXBEPA-UHFFFAOYSA-N	No	0.2	62.978	0
64737	Bupivacaine hydrochloride			C18H29ClN2O	CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.Cl	SIEYLFHKZGLBNX-UHFFFAOYSA-N	Yes	NA	324.197	0
4087	3-(2-Amino-1-hydroxypropyl)phenol			C9H13NO2	CC(C(C1=CC(=CC=C1)O)O)N	WXFIGDLSSYIKKV-UHFFFAOYSA-N	No	-0.4	167.095	0
102426	Hexylcaine hydrochloride	D02454		C16H24ClNO2	CC(CNC1CCCCC1)OC(=O)C2=CC=CC=C2.Cl	MTFCPNHRBINLRQ-UHFFFAOYSA-N	Yes	NA	297.15	0
66445	Estradiol mixture with testosterone	D01921		C37H52O4	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C	WDPFQABQVGJEBZ-MAKOZQESSA-N	Yes	NA	560.387	0
88363	Slaframine			C10H18N2O2	CC(=O)OC1CCN2C1CCC(C2)N	YYIUHLPAZILPSG-GUBZILKMSA-N	No	0	198.137	0
102172	Cortisol 21-sulfate		HMDB0062779	C21H30O8S	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COS(=O)(=O)O)O)C)O	JOVLCJDINAUYJW-VWUMJDOOSA-N	No	0.7	442.166	0
91650	Pyrimethanil	C11180	HMDB0033135	C12H13N3	CC1=CC(=NC(=N1)NC2=CC=CC=C2)C	ZLIBICFPKPWGIZ-UHFFFAOYSA-N	No	2.9	199.111	0
129630329	glucose lactate lactate			C12H20O12	CC(C(=O)OOC(=O)C(C)(C1(C(C(C(C(O1)CO)O)O)O)O)O)O	CJMUJSNMGPAKQR-YYIZWDENSA-N	No	-2.4	356.095	0
3081043	Perimed			C6H11I2NO3	C=CN1CCCC1=O.OO.II	ZAUYNCUCMJDAHW-UHFFFAOYSA-N	Yes	NA	398.883	0
24012	Aluminum trichloride			AlCl3	[Al](Cl)(Cl)Cl	VSCWAEJMTAWNJL-UHFFFAOYSA-K	No	NA	131.888	0
165350	Calcium oxalate monohydrate			C2H2CaO5	C(=O)(C(=O)[O-])[O-].O.[Ca+2]	LQHWSGSWNOHVHO-UHFFFAOYSA-L	Yes	NA	145.953	0
12252961	oxalic acid water			C2H4O5	C(=O)(C(=O)O)O.O	ZDYUUBIMAGBMPY-UHFFFAOYSA-N	Yes	NA	108.006	0
5282347	alpha-Tocotrienol	C14153	HMDB0006327	C29H44O2	CC1=C(C(=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O	RZFHLOLGZPDCHJ-XZXLULOTSA-N	No	9.3	424.334	0
5282825	5,8,11-Eicosatrienoic acid			C20H34O2	CCCCCCCCC=CCC=CCC=CCCCC(=O)O	UNSRRHDPHVZAHH-WYTUUNCASA-N	No	7	306.256	0
439375	N-Carbamoylsarcosine	C01043	HMDB0012265	C4H8N2O3	CN(CC(=O)O)C(=O)N	SREKYKXYSQMOIB-UHFFFAOYSA-N	No	-1.3	132.053	0
72307	sesamin	C10882		C20H18O6	C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	PEYUIKBAABKQKQ-AFHBHXEDSA-N	No	2.7	354.11	0
3001858	Metam		HMDB0039221	C2H5NS2	CNC(=S)S	HYVVJDQGXFXBRZ-UHFFFAOYSA-N	No	0.7	106.986	0
10788	DAZOMET	C18457		C5H10N2S2	CN1CN(C(=S)SC1)C	QAYICIQNSGETAS-UHFFFAOYSA-N	No	1.3	162.029	0
8722	ZIRAM	C15229		C6H12N2S4Zn	CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]	DUBNHZYBDBBJHD-UHFFFAOYSA-L	Yes	NA	303.917	0
179359	S-methyl carbamothioate			C2H5NOS	CSC(=O)N	LADHHNUVWRWPRH-UHFFFAOYSA-N	No	0.1	91.009	0
16653	MOLINATE	C11086		C9H17NOS	CCSC(=O)N1CCCCCC1	DEDOPGXGGQYYMW-UHFFFAOYSA-N	No	3.2	187.103	0
16181	Butylate	C14323		C11H23NOS	CCSC(=O)N(CC(C)C)CC(C)C	BMTAFVWTTFSTOG-UHFFFAOYSA-N	No	4.2	217.15	0
14215	PEBULATE	C18755		C10H21NOS	CCCCN(CC)C(=O)SCCC	SGEJQUSYQTVSIU-UHFFFAOYSA-N	No	3.8	203.134	0
28700	DIALLATE			C10H17Cl2NOS	CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl	SPANOECCGNXGNR-UHFFFAOYSA-N	No	3.6	269.041	0
7216	SULFALLATE	C19096		C8H14ClNS2	CCN(CC)C(=S)SCC(=C)Cl	XJCLWVXTCRQIDI-UHFFFAOYSA-N	No	3.1	223.026	0
5543	triallate	C18813		C10H16Cl3NOS	CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl	MWBPRDONLNQCFV-UHFFFAOYSA-N	No	4.4	303.002	0
34192	Benthiocarb	C14428		C12H16ClNOS	CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl	QHTQREMOGMZHJV-UHFFFAOYSA-N	No	3.4	257.064	0
7851	2-Bromoethylamine			C2H6BrN	C(CBr)N	IZQAUUVBKYXMET-UHFFFAOYSA-N	No	0	122.968	0
9996	2-fluoroethanamine			C2H6FN	C(CF)N	FURHRJBOFNDYTG-UHFFFAOYSA-N	No	-0.4	63.048	0
54071711	1-Phenyl-2-iodoethanamine			C8H10IN	C1=CC=C(C=C1)C(CI)N	MGXDTXXEQXJPSZ-UHFFFAOYSA-N	No	1.9	246.986	0
259451	1-(2-fluoroethyl)urea			C3H7FN2O	C(CF)NC(=O)N	SNHLRJSKPOPBPO-UHFFFAOYSA-N	No	-0.7	106.054	0
349728	4-PHENYLOXAZOLIDIN-2-ONE			C9H9NO2	C1C(NC(=O)O1)C2=CC=CC=C2	QDMNNMIOWVJVLY-UHFFFAOYSA-N	No	1.2	163.063	0
9033	Aziridine	C11687		C2H5N	C1CN1	NOWKCMXCCJGMRR-UHFFFAOYSA-N	No	-0.4	43.042	0
124682	(4-Nitrophenoxy)oxirane			C8H7NO4	C1C(O1)OC2=CC=C(C=C2)[N+](=O)[O-]	LCDJFVGAKJGCGB-UHFFFAOYSA-N	No	1.5	181.038	0
5281224	Astaxanthin	C08580	"HMDB0002204;HMDB0039128"	C40H52O4	CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C	MQZIGYBFDRPAKN-UWFIBFSHSA-N	No	10.3	596.387	0
17571827	etoposide			C29H32O13	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	VJJPUSNTGOMMGY-PJVTZUROSA-N	No	0.6	588.184	0
7028	PSEUDOEPHEDRINE	"C02765;D08449"	HMDB0001943	C10H15NO	CC(C(C1=CC=CC=C1)O)NC	KWGRBVOPPLSCSI-WCBMZHEXSA-N	No	0.9	165.115	0
864492	VU0152100			C18H19N3O2S	CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)OC)N)C	MDNWGCQSCGNTKH-UHFFFAOYSA-N	No	3.9	341.12	0
1048267	423735-93-7			C17H17BrN2O2	CCCC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2Br	DFOVLSMXPWPCFH-UHFFFAOYSA-N	No	3.5	360.047	0
73391	Serpentine			C21H21N2O3+	CC1C2C[N+]3=C(CC2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4	WYTGDNHDOZPMIW-VBNZEHGJSA-O	No	3.1	349.155	1
8909	Butyl ether			C8H18O	CCCCOCCCC	DURPTKYDGMDSBL-UHFFFAOYSA-N	No	3.2	130.136	0
126626	142058-12-6			C19H21Cl2NO	C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCN(CCCl)CCCl	IXHADCPJRQNDGG-UHFFFAOYSA-N	No	4.4	349.1	0
9995563	UNII-5YPL14V8M7			C10H18N2O3S3	CCN(CC)C(=S)SSCC(C(=O)O)NC(=O)C	DNPJGGSXWGXWRH-QMMMGPOBSA-N	No	1	310.048	0
65967	Vamicamide			C18H23N3O	CC(CC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)N(C)C	BWNLUIXQIHPUGO-RDTXWAMCSA-N	No	2	297.184	0
91505	Oxybutynin chloride	D00722		C22H32ClNO3	CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.Cl	SWIJYDAEGSIQPZ-UHFFFAOYSA-N	Yes	NA	393.207	0
60811	ZIFROSILONE	D06365		C11H13F3OSi	C[Si](C)(C)C1=CC=CC(=C1)C(=O)C(F)(F)F	GAPOASFZXBWUGS-UHFFFAOYSA-N	No	NA	246.069	0
16132337	Peptide F			C172H259N41O53S3	CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)O)NC(=O)C3CCCN3C(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)CNC(=O)C(CC6=CC=C(C=C6)O)N	RJSZPKZQGIKVAU-UXBJKDEOSA-N	No	-13	3843.803	0
16131131	4-Ala-endothelin-1			C109H163N25O32S	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3C=NC=N3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)OC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)N)N	KIYSPBOGUDIMPC-SCGUGKIPSA-N	No	-5.6	2367.165	0
133226	19(R)-HETE			C20H32O3	CC(CCCC=CCC=CCC=CCC=CCCCC(=O)O)O	XFUXZHQUWPFWPR-UHFFFAOYSA-N	No	4.6	320.235	0
9548883	19(S)-HETE	C14749	HMDB0011136	C20H32O3	CC(CCCC=CCC=CCC=CCC=CCCCC(=O)O)O	XFUXZHQUWPFWPR-DZBJBCEBSA-N	No	4.6	320.235	0
1449	17-octadecynoic acid			C18H32O2	C#CCCCCCCCCCCCCCCCC(=O)O	DZIILFGADWDKMF-UHFFFAOYSA-N	No	7.1	280.24	0
171758	Temocillin	D06064		C16H18N2O7S2	CC1(C(N2C(S1)C(C2=O)(NC(=O)C(C3=CSC=C3)C(=O)O)OC)C(=O)O)C	BVCKFLJARNKCSS-DWPRYXJFSA-N	No	1.1	414.056	0
3060823	B 153			C17H16Cl2N2O	CCC1=NC2=CC=CC=C2C(=O)N1C3=C(C=CC=C3Cl)C.Cl	DIHNBYXCCZAPTG-UHFFFAOYSA-N	Yes	NA	334.064	0
5379	Gatifloxacin	"C07661;D08011"	HMDB0015178	C19H22FN3O4	CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	XUBOMFCQGDBHNK-UHFFFAOYSA-N	No	-0.7	375.159	0
54446200	6-fluoro-8-methoxy quinolone			C10H8FNO2	COC1=C2C(=CC(=C1)F)C=CC(=O)N2	WRSBCBAGINIRIM-UHFFFAOYSA-N	No	1.4	193.054	0
5338	sulfaquinoxaline	D05952	HMDB0033139	C14H12N4O2S	C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N	NHZLNPMOSADWGC-UHFFFAOYSA-N	No	1.7	300.068	0
2178	amprolium			C14H19N4+	CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C	IPZFPROOBOUEIG-UHFFFAOYSA-N	No	2.1	243.161	1
8732	Amprolium hydrochloride	D07571		C14H20Cl2N4	CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C.Cl.[Cl-]	PJBQYZZKGNOKNJ-UHFFFAOYSA-M	Yes	NA	314.107	0
47245	IN 181			C18H28Br2N2	C[N+](C)(C)CCCCCC[N+]1=CC2=CC=CC=C2C=C1.[Br-].[Br-]	CQCCIWUTQBJFPB-UHFFFAOYSA-L	Yes	NA	432.06	0
46173706	beta-D-Glucan			C18H32O16	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O	FYGDTMLNYKFZSV-WFYNLLPOSA-N	No	-6.9	504.169	0
50248	Triclabendazole	D07364		C14H9Cl3N2OS	CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl	NQPDXQQQCQDHHW-UHFFFAOYSA-N	No	5.7	357.95	0
53025	cefotetan	"C06886;D00260"	HMDB0015425	C17H17N7O8S4	CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O	SRZNHPXWXCNNDU-RHBCBLIFSA-N	No	0.1	575.002	0
129628382	vancomycin mic			C68H78Cl2N10O25	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.CN=C=O	MOUZABVLGBLMQV-GJHKVECASA-N	Yes	NA	1504.452	0
23666456	SODIUM LACTATE	D02183		C3H5NaO3	CC(C(=O)[O-])O.[Na+]	NGSFWBMYFKHRBD-UHFFFAOYSA-M	Yes	NA	112.014	0
31272	Butyl acetate	C12304	HMDB0031325	C6H12O2	CCCCOC(=O)C	DKPFZGUDAPQIHT-UHFFFAOYSA-N	No	1.8	116.084	0
135492483	Tralkoxydim	C18769		C20H27NO3	CCC(=NOCC)C1=C(CC(CC1=O)C2=C(C=C(C=C2C)C)C)O	DQFPEYARZIQXRM-LTGZKZEYSA-N	No	4.1	329.199	0
65106	Chlorin			C20H16N4	C1CC2=NC1=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=C2)N5	UGADAJMDJZPKQX-UHFFFAOYSA-N	No	3.7	312.137	0
40463	CIS-PERMETHRIN			C21H20Cl2O3	CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C	RLLPVAHGXHCWKJ-HKUYNNGSSA-N	No	6.5	390.079	0
135223	Metabolite M			C21H30O3	CC12CCC3C(=CC=C4C3(CCC(C4)O)C)C1CCC2C(=O)CO	MGYSTOQOSMRLQF-JZUJSFITSA-N	No	2.8	330.219	0
148185	Mivotilate			C12H14N2O3S3	CC1=CSC(=N1)NC(=O)C(=C2SCS2)C(=O)OC(C)C	WOUUWUGULFOVHG-UHFFFAOYSA-N	No	3.6	330.017	0
5344	sulfisoxazole	"C07318;D00450"	HMDB0014408	C11H13N3O3S	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N	NHUHCSRWZMLRLA-UHFFFAOYSA-N	No	1	267.068	0
2724247	Sodium dimethylarsinate			C2H6AsNaO2	C[As](=O)(C)[O-].[Na+]	IHQKEDIOMGYHEB-UHFFFAOYSA-M	Yes	NA	159.948	0
68941543	7-(1,5-dimethyl-3-(phenoxymethyl)-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid			C34H31N3O4	CC1=C(C(=NN1C)COC2=CC=CC=C2)C3=CC=CC4=C3NC(=C4CCCOC5=CC=CC6=CC=CC=C65)C(=O)O	BAQCJHZNIFESNU-UHFFFAOYSA-N	No	7.3	545.231	0
16211742	SCHEMBL3583			C18H34NaO2	CCCCCCCCC=CCCCCCCCC(=O)O.[Na]	ZQCUDFIHJAXGTP-KVVVOXFISA-N	Yes	NA	305.246	0
3081899	Bis(dimethylthexylsiloxy)silicon 2,3-naphthalocyanine			C64H62N8O2Si3	CC(C)C(C)(C)[Si](C)(C)[O-].CC(C)C(C)(C)[Si](C)(C)[O-].C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C([N-]5)N=C8C9=CC1=CC=CC=C1C=C9C(=N8)N=C1C2=CC5=CC=CC=C5C=C2C(=N1)N=C3[N-]4.[Si+4]	ZFPSRHZZPMUXPO-UHFFFAOYSA-N	Yes	NA	1058.43	0
124898	Solutol HS 15	C11317		C20H40O4	CCCCCCC(CCCCCCCCCCC(=O)OCCO)O	JVKUCNQGESRUCL-UHFFFAOYSA-N	No	5.9	344.293	0
8376	2,4,6-TRINITROTOLUENE	C16391		C7H5N3O6	CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	SPSSULHKWOKEEL-UHFFFAOYSA-N	No	1.6	227.018	0
38200	OCTACHLORODIBENZOFURAN	C18113		C12Cl8O	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl	RHIROFAGUQOFLU-UHFFFAOYSA-N	No	8.5	443.74	0
50611	1,2,3,4,6,8,9-HEPTACHLORODIBENZOFURAN			C12HCl7O	C1=C(C2=C(C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl	BADFHCOLISGRRW-UHFFFAOYSA-N	No	7.6	407.782	0
227033	HYODEOXYCHOLIC ACID			C24H40O4	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C	DGABKXLVXPYZII-UHFFFAOYSA-N	No	4.9	392.293	0
71592241	Artemisinin and Mefloquine			C31H36F6N2O6	CC1C2CCCC3C24C(OC1=O)OC(CC3)(OO4)C.C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O	MAPMLEBQLVWDPR-CWNJUKLYSA-N	Yes	NA	646.248	0
3084126	CHEMBL2172426			C30H28N6O4S4	CC12C(=O)N3C4C(CC3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C	PVVLIIZIQXDFSP-PNVYSBBASA-N	No	3	664.105	0
198120	Verticillin A			C30H28N6O6S4	CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C)O	IMGTYEJTVRXGLW-UHFFFAOYSA-N	No	1	696.095	0
23665760	SODIUM HYPOCHLORITE	D01711		ClNaO	[O-]Cl.[Na+]	SUKJFIGYRHOWBL-UHFFFAOYSA-N	Yes	NA	73.954	0
195984	Test Mixture			C10H26N2O9S	C(CS(=O)(=O)O)NC(CO)(CO)CO.C(C(CO)(CO)N)O	WGHXGMXQBMKJQR-UHFFFAOYSA-N	Yes	NA	350.136	0
164592	2-Amino-5-hydroxybenzoic acid			C7H7NO3	C1=CC(=C(C=C1O)C(=O)O)N	HYNQTSZBTIOFKH-UHFFFAOYSA-N	No	0.6	153.043	0
2972	deferiprone	D07416		C7H9NO2	CC1=C(C(=O)C=CN1C)O	TZXKOCQBRNJULO-UHFFFAOYSA-N	No	0.5	139.063	0
5281004	budesonide	D00246	HMDB0015353	C25H34O6	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C	VOVIALXJUBGFJZ-KWVAZRHASA-N	No	2.5	430.236	0
2086	UNII-8V071SH05P			C7H14N2O2S	CC(C)(C=NOC(=O)NC)SC	QGLZXHRNAYXIBU-UHFFFAOYSA-N	No	1.1	190.078	0
6328154	Aquaplast			C8H16NaO8	CC(=O)O.C(C(C(C(C(C=O)O)O)O)O)O.[Na]	DPXJVFZANSGRMM-UHFFFAOYSA-N	Yes	NA	263.074	0
149352	Eilatin			C24H12N4	C1=CC=C2C(=C1)C3=C4C(=NC=C3)C5=NC=CC6=C5C(=NC7=CC=CC=C67)C4=N2	XLONQTAYDCFVPP-UHFFFAOYSA-N	No	4.3	356.106	0
135421197	PAC-1			C23H28N4O2	C=CCC1=CC=CC(=C1O)C=NNC(=O)CN2CCN(CC2)CC3=CC=CC=C3	YQNRVGJCPCNMKT-LFVJCYFKSA-N	No	3.3	392.221	0
59694	FADROZOLE HYDROCHLORIDE	D02451		C14H14ClN3	C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl	UKCVAQGKEOJTSR-UHFFFAOYSA-N	Yes	NA	259.088	0
115163	Pivmecillinam	D02889	HMDB0015543	C21H33N3O5S	CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C	NPGNOVNWUSPMDP-HLLBOEOZSA-N	No	3.1	439.214	0
6417	Pivalic acid		HMDB0041992	C5H10O2	CC(C)(C)C(=O)O	IUGYQRQAERSCNH-UHFFFAOYSA-N	No	1.5	102.068	0
123985	e-64	C01341		C15H27N5O5	CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C1C(O1)C(=O)O	LTLYEAJONXGNFG-DCAQKATOSA-N	No	-0.9	357.201	0
5478883	pepstatin	D03818		C34H63N5O9	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O	FAXGPCHRFPCXOO-LXTPJMTPSA-N	No	3	685.463	0
4742	Pepstatin A			C34H63N5O9	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O	FAXGPCHRFPCXOO-UHFFFAOYSA-N	No	3	685.463	0
170176	Baralyme			BaCaH5KO5	[OH-].[OH-].[OH-].[OH-].[OH-].[K+].[Ca+2].[Ba+2]	ZPGKBYMJBZKMAM-UHFFFAOYSA-I	Yes	NA	301.845	0
105015	58109-34-5			C4H2F6O	C(OC(=C(F)F)C(F)(F)F)F	VMCHRPIQINOPJR-UHFFFAOYSA-N	No	2.2	180.001	0
2736027	fluoro(fluoromethoxy)methane			C2H4F2O	C(OCF)F	SGAMQLNREKTWEK-UHFFFAOYSA-N	No	1	82.023	0
210172	21102-95-4			C22H33Cl2N3O3	COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O.Cl.Cl	NIBOMXUDFLRHRV-UHFFFAOYSA-N	Yes	NA	457.19	0
163463	Licorice acid			C42H62O16Zn	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Zn]	ZZPQSQFQHIGCRC-OOFFSTKBSA-N	Yes	NA	886.333	0
383413	Octreotide (acetate)	D06495		C51H70N10O12S2	CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O.CC(=O)O	XQEJFZYLWPSJOV-UHFFFAOYSA-N	Yes	NA	1078.462	0
14687	ethynodiol	D07939		C20H28O2	CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(CCC34)O	JYILPERKVHXLNF-QMNUTNMBSA-N	No	3.1	300.209	0
9270	ETHYNODIOL DIACETATE	"C12724;D01294"	HMDB0014961	C24H32O4	CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C	ONKUMRGIYFNPJW-KIEAKMPYSA-N	No	3.9	384.23	0
62956	Fosinoprilat	"D03772;C21542"		C23H34NO5P	C1CCC(CC1)C2CC(N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O	WOIWWYDXDVSWAZ-RTWAWAEBSA-N	No	3.8	435.217	0
3420	fosinopril			C30H46NO7P	CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3	BIDNLKIUORFRQP-UHFFFAOYSA-N	No	6.2	563.301	0
2374	2,5-Di-tert-butylhydroquinone			C14H22O2	CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O	JZODKRWQWUWGCD-UHFFFAOYSA-N	No	4.6	222.162	0
2102	alpha-cyano-4-hydroxycinnamic acid			C10H7NO3	C1=CC(=CC=C1C=C(C#N)C(=O)O)O	AFVLVVWMAFSXCK-UHFFFAOYSA-N	No	1.4	189.043	0
151722	Copper bis(histidinate)			C12H16CuN6O4	C1=C(NC=N1)CC(C(=O)[O-])N.C1=C(NC=N1)CC(C(=O)[O-])N.[Cu+2]	UUYDYUZBCIHUFZ-MDTVQASCSA-L	Yes	NA	371.053	0
11937	2-Aminoanthracene	C14417		C14H11N	C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N	YCSBALJAGZKWFF-UHFFFAOYSA-N	No	3.5	193.089	0
12314143	phenol A			C11H16O3	CC1=C(C=C(C=C1C(C)C(C)O)O)O	ZYUVGYBAPZYKSA-UHFFFAOYSA-N	No	1.9	196.11	0
95720	N-Methyl-N'-nitrosoguanidine			C2H6N4O	CN=C(N)NN=O	DMSDCBKFWUBTKX-UHFFFAOYSA-N	No	-0.6	102.054	0
5281168	trans-2-Hexenal	C08497		C6H10O	CCCC=CC=O	MBDOYVRWFFCFHM-SNAWJCMRSA-N	No	1.5	98.073	0
10460	Hexenal		HMDB0031496	C6H10O	CCCC=CC=O	MBDOYVRWFFCFHM-UHFFFAOYSA-N	No	1.5	98.073	0
23203	nona-2,4-dienal			C9H14O	CCCCC=CC=CC=O	ZHHYXNZJDGDGPJ-UHFFFAOYSA-N	No	2.7	138.104	0
23690424	sodium phenylacetate	D05867		C8H7NaO2	C1=CC=C(C=C1)CC(=O)[O-].[Na+]	HZOREEUASZHZBI-UHFFFAOYSA-M	Yes	NA	158.034	0
5258	Sodium 4-phenylbutyrate	D05868		C10H11NaO2	C1=CC=C(C=C1)CCCC(=O)[O-].[Na+]	VPZRWNZGLKXFOE-UHFFFAOYSA-M	Yes	NA	186.066	0
3729	iofetamine			C12H18IN	CC(C)NC(C)CC1=CC=C(C=C1)I	ISEHJSHTIVKELA-UHFFFAOYSA-N	No	3.6	303.048	0
68593	Methyl palmoxirate	D04992		C18H34O3	CCCCCCCCCCCCCCC1(CO1)C(=O)OC	RSSDZUNGAWCFPT-UHFFFAOYSA-N	No	6.8	298.251	0
6326	Ethyne	C01548		C2H2	C#C	HSFWRNGVRCDJHI-UHFFFAOYSA-N	No	0.4	26.016	0
68077	Tangeretin	C10190	HMDB0030539	C20H20O7	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC	ULSUXBXHSYSGDT-UHFFFAOYSA-N	No	3	372.121	0
439494	Ketose			C6H12O6	C(C(C(C(=O)C(CO)O)O)O)O	DWJZKGYQNOQQEZ-UHFFFAOYSA-N	No	-3.3	180.063	0
119339	Allosamidin	C05346		C25H42N4O14	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(C4C(C3O)N=C(O4)N(C)C)CO)CO)CO)O)O	MDWNFWDBQGOKNZ-XYUDZHFQSA-N	No	-5.7	622.27	0
9793848	S-Nitrosocysteine			C3H6N2O3S	C(C(C(=O)O)N)SN=O	XOWVFANEOZMPKG-REOHCLBHSA-N	No	-3.4	150.01	0
1269845	2-thiouracil	C19304		C4H4N2OS	C1=CNC(=S)NC1=O	ZEMGGZBWXRYJHK-UHFFFAOYSA-N	No	-0.3	128.004	0
24778711	PC(16:0/20:0)		HMDB0007977	C44H88NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	HVPURDWMANOTFO-HUESYALOSA-N	No	15.6	789.625	0
520535	Perhydroxyl radical	C21641		HO2	O[O]	OUUQCZGPVNCOIJ-UHFFFAOYSA-N	No	-0.9	32.998	0
10329124	Lipid IVA	C04919		C68H130N2O23P2	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(CCCCCCCCCCC)O)O)OC(=O)CC(CCCCCCCCCCC)O)O	KVJWZTLXIROHIL-QDORLFPLSA-N	No	14.4	1404.854	0
136319	Chroman			C9H10O	C1CC2=CC=CC=C2OC1	VZWXIQHBIQLMPN-UHFFFAOYSA-N	No	2.5	134.073	0
23929	Lutetium			Lu	[Lu]	OHSVLFRHMCKCQY-UHFFFAOYSA-N	No	NA	174.941	0
6420023	Vancomycin HCL			C66H76Cl3N9O24	CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O.Cl	LCTORFDMHNKUSG-XTTLPDOESA-N	Yes	NA	1483.407	0
9548577	Shu 508			C7H14O5	CCC1C(C(C(C(O1)O)O)O)O	HIPAIKSXHJHWJX-PZRMXXKTSA-N	No	-1.6	178.084	0
20833507	beta-D-galactopyranoside			C6H11O6-	C(C1C(C(C(C(O1)[O-])O)O)O)O	CFLCHEDPLHXTBC-FPRJBGLDSA-N	No	-1.5	179.056	-1
65340	Dopamine hydrochloride	D00633		C8H12ClNO2	C1=CC(=C(C=C1CCN)O)O.Cl	CTENFNNZBMHDDG-UHFFFAOYSA-N	Yes	NA	189.056	0
8612	CHLOROPROCAINE	"C07877;D07678"	HMDB0015292	C13H19ClN2O2	CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl	VDANGULDQQJODZ-UHFFFAOYSA-N	No	2.9	270.114	0
6028	2,3,4,6-TETRACHLOROPHENOL			C6H2Cl4O	C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl	VGVRPFIJEJYOFN-UHFFFAOYSA-N	No	4.5	231.883	0
6570	METHYL VINYL KETONE	C20701	HMDB0061873	C4H6O	CC(=O)C=C	FUSUHKVFWTUUBE-UHFFFAOYSA-N	No	0.5	70.042	0
543199	1,4-Pentadien-3-one			C5H6O	C=CC(=O)C=C	UCUUFSAXZMGPGH-UHFFFAOYSA-N	No	1.1	82.042	0
7923	MALEIC ANHYDRIDE			C4H2O3	C1=CC(=O)OC1=O	FPYJFEHAWHCUMM-UHFFFAOYSA-N	No	-0.1	98	0
12012	Citraconic anhydride			C5H4O3	CC1=CC(=O)OC1=O	AYKYXWQEBUNJCN-UHFFFAOYSA-N	No	0.2	112.016	0
85689	Hexahydrophthalic anhydride			C8H10O3	C1CCC2C(C1)C(=O)OC2=O	MUTGBJKUEZFXGO-UHFFFAOYSA-N	No	1.2	154.063	0
86876	19438-60-9			C9H12O3	CC1CCC2C(C1)C(=O)OC2=O	FKBMTBAXDISZGN-UHFFFAOYSA-N	No	1.4	168.079	0
3016472	Methylhexahydrophthalic anhydride			C9H12O3	CC12CCCCC1C(=O)OC2=O	VYKXQOYUCMREIS-UHFFFAOYSA-N	No	1.5	168.079	0
88069	4-Methylphthalic anhydride			C9H6O3	CC1=CC2=C(C=C1)C(=O)OC2=O	ZOXBWJMCXHTKNU-UHFFFAOYSA-N	No	1.7	162.032	0
198243	MTHPA			C9H10O3	CC12CC=CCC1C(=O)OC2=O	SOOZEQGBHHIHEF-UHFFFAOYSA-N	No	1.1	166.063	0
23969	Arsine			AsH3	[AsH3]	RBFQJDQYXXHULB-UHFFFAOYSA-N	No	NA	77.945	0
11784975	Penoxsulam	C18481		C16H14F5N5O5S	COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC	SYJGKVOENHZYMQ-UHFFFAOYSA-N	No	2.9	483.064	0
5974	Cetrimonium bromide	"C11275;D03454"		C19H42BrN	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]	LZZYPRNAOMGNLH-UHFFFAOYSA-M	Yes	NA	363.25	0
86354	Tebufenpyrad	C11126		C18H24ClN3O	CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C	ZZYSLNWGKKDOML-UHFFFAOYSA-N	No	4.5	333.161	0
47491	CHLORSULFURON	C05071		C12H12ClN5O4S	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl	VJYIFXVZLXQVHO-UHFFFAOYSA-N	No	2.3	357.03	0
160725	3955-50-8			C14H13ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)Cl	YOIDHZBOHMNTNP-UHFFFAOYSA-N	No	3.7	324.034	0
3363	5-Fluoro-2'-deoxyuridine			C9H11FN2O5	C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O	ODKNJVUHOIMIIZ-UHFFFAOYSA-N	No	-1.2	246.065	0
104871	(-)-BICUCULLINE METHIODIDE			C21H20INO6	C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[I-]	HKJKCPKPSSVUHY-GRTNUQQKSA-M	Yes	NA	509.034	0
194001	Tetranorprostanedioic acid			C16H28O4	C1CC(C(C1)CCC(=O)O)CCCCCCCC(=O)O	VDSTWEBFEFGHLI-KGLIPLIRSA-N	No	4.6	284.199	0
10176084	1,2,3,4-tetrahydropyridine			C5H9N	C1CC=CNC1	VSWICNJIUPRZIK-UHFFFAOYSA-N	No	1.2	83.073	0
62402	Mercuric sulfide			HgS	S=[Hg]	QXKXDIKCIPXUPL-UHFFFAOYSA-N	No	NA	233.943	0
24956	Mercurous chloride			Cl2Hg2	Cl[Hg].Cl[Hg]	ZOMNIUBKTOKEHS-UHFFFAOYSA-L	Yes	NA	471.877	0
9852216	Metesind glucuronate	D04964		C29H34N4O10S	CN(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)C3=C4C=CC=C5C4=C(C=C3)N=C5N.C(=O)C(C(C(C(C(=O)O)O)O)O)O	WGYHOPIXAFLRPR-LRDBBFHQSA-N	Yes	NA	630.2	0
67222	Benzo[cd]indol-2(1H)-one			C11H7NO	C1=CC2=C3C(=C1)C(=O)NC3=CC=C2	GPYLCFQEKPUWLD-UHFFFAOYSA-N	No	2.1	169.053	0
11219908	Hydroxymelphalan			C13H19ClN2O3	C1=CC(=CC=C1CC(C(=O)O)N)N(CCO)CCCl	CPWJECQKVRUIOI-LBPRGKRZSA-N	No	-1.8	286.108	0
5284543	DIHYDROCODEINE	D07831		C18H23NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O	RBOXVHNMENFORY-DNJOTXNNSA-N	No	2.2	301.168	0
5359227	CODEINE PHOSPHATE			C18H24NO7P	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.OP(=O)(O)O	WUXLCJZUUHIXFY-FFHNEAJVSA-N	Yes	NA	397.129	0
95697	3-Phenoxypropylene di(acetate)			C13H16O5	CC(=O)OCC(COC1=CC=CC=C1)OC(=O)C	MFUHTALWGBAVOL-UHFFFAOYSA-N	No	2	252.1	0
1292	MANDELIC ACID		HMDB0124926	C8H8O3	C1=CC=C(C=C1)C(C(=O)O)O	IWYDHOAUDWTVEP-UHFFFAOYSA-N	No	0.6	152.047	0
90477353	Suc-Ala-Ala-Pro-Phe-SBzl			C31H38N4O7S	CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)SCC3=CC=CC=C3)NC(=O)CCC(=O)O	TWURVFFNODFJBJ-NBMBROAQSA-N	No	2	610.246	0
65079	calcein			C30H26N2O13	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=CC(=C(C=C35)CN(CC(=O)O)CC(=O)O)O)O)CN(CC(=O)O)CC(=O)O	DEGAKNSWVGKMLS-UHFFFAOYSA-N	No	-3.1	622.143	0
23497	Melevodopa	D07304		C10H13NO4	COC(=O)C(CC1=CC(=C(C=C1)O)O)N	XBBDACCLCFWBSI-ZETCQYMHSA-N	No	-0.2	211.084	0
128697	Bishop			C38H80ClNO2	CCCCCCCCCCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCCCCCCCCCC.[Cl-]	RLKJVRDMIQCNGX-UHFFFAOYSA-M	Yes	NA	617.588	0
15789	ETHACRIDINE LACTATE	C12677		C18H21N3O4	CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N.CC(C(=O)O)O	IYLLULUTZPKQBW-UHFFFAOYSA-N	Yes	NA	343.153	0
5328552	Erbstatin			C9H9NO3	C1=CC(=C(C=C1O)C=CNC=O)O	SIHZWGODIRRSRA-ONEGZZNKSA-N	No	0.8	179.058	0
6788	DIDECYL PHTHALATE	C14505		C28H46O4	CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCC	PGIBJVOPLXHHGS-UHFFFAOYSA-N	No	11.2	446.34	0
71453	C24H28N4O6	D04659		C24H28N4O6	C1CN(CCC1OCC(=O)O)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3=CC=C(C=C3)C(=N)N	FPKOGTAFKSLZLD-UHFFFAOYSA-N	No	1.3	468.201	0
129714509	formyl threosyl pyrrole			C9H11NO4	C1C(C(C(O1)C2=C(C=CN2)C=O)O)O	XFZOBVMNQHARAO-QREJWATPSA-N	No	-1.6	197.069	0
5284583	Levetiracetam	"C07841;D00709"		C8H14N2O2	CCC(C(=O)N)N1CCCC1=O	HPHUVLMMVZITSG-LURJTMIESA-N	No	-0.3	170.106	0
59708	Etiracetam			C8H14N2O2	CCC(C(=O)N)N1CCCC1=O	HPHUVLMMVZITSG-UHFFFAOYSA-N	No	-0.3	170.106	0
104781	TBPS	C19930		C8H15O3PS	CC(C)(C)C12COP(=S)(OC1)OC2	VTBHBNXGFPTBJL-UHFFFAOYSA-N	No	2.6	222.048	0
2310	bemegride	D01957		C8H13NO2	CCC1(CC(=O)NC(=O)C1)C	ORRZGUBHBVWWOP-UHFFFAOYSA-N	No	0.7	155.095	0
22845140	CRILVASTATIN			C14H23NO3	CC1CC(CC(C1)(C)C)OC(=O)C2CCC(=O)N2	FXAAOALUHHXBSO-ILDUYXDCSA-N	No	2.6	253.168	0
46224580	gpl-1			C71H126N4O19	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)OC2C(C(C(C(O2)C)O)O)OC3C(C(C(C(O3)C)O)O)O)C(=O)NC(C)C(=O)NC(C)COC4C(C(C(C(O4)C)OC)OC)O)O	PZOHPVWRSNXCRP-QRCCJXOFSA-N	No	11.9	1338.902	0
395754	FTI 276			C21H27N3O3S2	CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC=C2	ZIXDDEATQSBHHL-BEFAXECRSA-N	No	0.6	433.149	0
3005532	FTI-277			C22H29N3O3S2	COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC=C2	GKFPROVOIQKYTO-UZLBHIALSA-N	No	3.2	447.165	0
83845	13-Dihydrodaunorubicin	C12430		C27H31NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(C)O)O)N)O	HJEZFVLKJYFNQW-FKKRWUELSA-N	No	1.8	529.195	0
1547484	cinnarizine	D01295		C26H28N2	C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4	DERZBLKQOCDDDZ-JLHYYAGUSA-N	No	5.8	368.225	0
10930546	cinnamyl			C9H9	C=C[CH]C1=CC=CC=C1	ICTGSQARZKHWET-UHFFFAOYSA-N	No	3.2	117.07	0
12994191	4-Methylamino-benzamide			C8H10N2O	CNC1=CC=C(C=C1)C(=O)N	FMTRZMBJVKKIEF-UHFFFAOYSA-N	No	1.1	150.079	0
16754	Glaucine	"C09446;D08014"		C21H25NO4	CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC	RUZIUYOSRDWYQF-HNNXBMFYSA-N	No	3.4	355.178	0
13726	2,6-DICHLOROINDOPHENOL	C00102		C12H7Cl2NO2	C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl	FBWADIKARMIWNM-UHFFFAOYSA-N	No	2.8	266.985	0
2724126	TEMPO			C9H18NO	CC1(CCCC(N1[O])(C)C)C	QYTDEUPAUMOIOP-UHFFFAOYSA-N	No	1.4	156.139	0
123681	Gly-pro-arg-pro			C18H31N7O5	C1CC(N(C1)C(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)O	WXPZDDCNKXMOMC-AVGNSLFASA-N	No	-4.7	425.239	0
146426	93376-68-2			C21H28BrNO2	CC1(C(CC2=C(C1(CC3=CC=CC=C3)O)C=C(C=C2)O)N(C)C)C.Br	QKEYIYSLARKMSJ-UHFFFAOYSA-N	Yes	NA	405.13	0
443940	Droxydopa		HMDB0015627	C9H11NO5	C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O	QXWYKJLNLSIPIN-SFYZADRCSA-N	No	-3.2	213.064	0
33295	Fla 63			C14H26N4S4	CN1CCCN(CC1)C(=S)SSC(=S)N2CCCN(CC2)C	NXJOFTRBTBDSHB-UHFFFAOYSA-N	No	2	378.104	0
6634	Sulfachloropyridazine	D05948		C10H9ClN4O2S	C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl	XOXHILFPRYWFOD-UHFFFAOYSA-N	No	1	284.013	0
4587	oleandomycin			C35H61NO12	CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C	RZPAKFUAFGMUPI-UHFFFAOYSA-N	No	2.6	687.419	0
6568	2-Butanol		HMDB0011469	C4H10O	CCC(C)O	BTANRVKWQNVYAZ-UHFFFAOYSA-N	No	0.6	74.073	0
57030	Brequinar			C23H15F2NO2	CC1=C(N=C2C=CC(=CC2=C1C(=O)O)F)C3=CC=C(C=C3)C4=CC=CC=C4F	PHEZJEYUWHETKO-UHFFFAOYSA-N	No	5.6	375.107	0
130587	3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide			C15H15N3O3	COC1=C(C=C(C=C1)C(=O)N)C(=O)NCC2=CN=CC=C2	QWZWECXMQXZQOG-UHFFFAOYSA-N	No	0.5	285.111	0
4814	picotamide	D07140		C21H20N4O3	COC1=C(C=C(C=C1)C(=O)NCC2=CN=CC=C2)C(=O)NCC3=CN=CC=C3	KYWCWBXGRWWINE-UHFFFAOYSA-N	No	1.3	376.154	0
100528	Arctiin	C16915		C27H34O11	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC	XOJVHLIYNSOZOO-SWOBOCGESA-N	No	1.8	534.21	0
11151	Brocresine	D03158		C7H8BrNO2	C1=CC(=C(C=C1CON)O)Br	QNWOSJAGFSUDFE-UHFFFAOYSA-N	No	1.2	216.974	0
11651651	1308-06-1			Co3O4	O=[Co].O=[Co]O[Co]=O	LBFUKZWYPLNNJC-UHFFFAOYSA-N	Yes	NA	240.779	0
522689	POTASSIUM FLUORIDE			FK	[F-].[K+]	NROKBHXJSPEDAR-UHFFFAOYSA-M	Yes	NA	57.962	0
23993	Yttrium		HMDB0013667	Y	[Y]	VWQVUPCCIRVNHF-UHFFFAOYSA-N	No	NA	88.906	0
23947	Rhenium		HMDB0013719	Re	[Re]	WUAPFZMCVAUBPE-UHFFFAOYSA-N	No	NA	186.956	0
2235896	6-Oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl benzoate			C20H16O4	C1CCC2=C(C1)C3=C(C=C(C=C3)OC(=O)C4=CC=CC=C4)OC2=O	HDBDDEFTKCWERY-UHFFFAOYSA-N	No	4.3	320.105	0
135400184	Nolatrexed			C14H12N4OS	CC1=C(C2=C(C=C1)N=C(NC2=O)N)SC3=CC=NC=C3	XHWRWCSCBDLOLM-UHFFFAOYSA-N	No	1.5	284.073	0
466960	CHEMBL288010			C30H43N3O6S	CC(C)CCN(CC(C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(=O)N1)C(C)C)O)S(=O)(=O)C3=CC=CC=C3	WRUVOSYKHXGAQN-GKRYNVPLSA-N	No	4.2	573.287	0
101689980	Perforin A			C34H40O14	CC(=O)OC1C2C(OC(=O)C=CC2(C3C(C(C4(C(OC(=O)C5C4(C3(C1OC(=O)C)C)O5)C6=COC=C6)C)OC(=O)C)OC(=O)C)C)(C)C	MFTJTVBEGOKYTQ-MXXWFRDUSA-N	No	2.7	672.242	0
146207	2-Octynyladenosine			C18H25N5O4	CCCCCCC#CC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	NVGGIHKSKVAPEY-XKLVTHTNSA-N	No	2.3	375.191	0
1730	4-chloromercuribenzoic acid	C03444		C7H5ClHgO2	C1=CC(=CC=C1C(=O)O)[Hg]Cl	YFZOUMNUDGGHIW-UHFFFAOYSA-M	No	NA	357.968	0
135398070	intermediate I			C21H23N2O3+	CC=C1C[N+]2=CCC1C(C3=C(CC2)C4=CC=CC=C4N3)(C=O)C(=O)OC	QWXYZCJEXYQNEI-OSZHWHEXSA-N	No	1.1	351.171	1
441035	D-Talopyranose	C06467		C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-WHZQZERISA-N	No	-2.6	180.063	0
1135	thymine	C00178	HMDB0000262	C5H6N2O2	CC1=CNC(=O)NC1=O	RWQNBRDOKXIBIV-UHFFFAOYSA-N	No	-0.6	126.043	0
8989	(2R)-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol	C14152		C28H48O2	CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	WGVKWNUPNGFDFJ-CBIUGAAKSA-N	No	10.3	416.365	0
5283468	Monoolein		HMDB0094684	C21H40O4	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O	RZRNAYUHWVFMIP-KTKRTIGZSA-N	No	6.5	356.293	0
24699	Glyceryl monostearate	D01947		C21H42O4	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O	VBICKXHEKHSIBG-UHFFFAOYSA-N	No	7.4	358.308	0
10253	Salicyluric acid	C07588	HMDB0000840	C9H9NO4	C1=CC=C(C(=C1)C(=O)NCC(=O)O)O	ONJSZLXSECQROL-UHFFFAOYSA-N	No	0.9	195.053	0
16069996	3,6-Anhydrogalactose	C06474		C6H10O5	C1C(C(C(O1)C(C=O)O)O)O	WZYRMLAWNVOIEX-BGPJRJDNSA-N	No	-1.9	162.053	0
7410	ACETOPHENONE	C07113	HMDB0033910	C8H8O	CC(=O)C1=CC=CC=C1	KWOLFJPFCHCOCG-UHFFFAOYSA-N	No	1.6	120.058	0
5950	L-alanine	"C00041;D00012"	HMDB0000161	C3H7NO2	CC(C(=O)O)N	QNAYBMKLOCPYGJ-REOHCLBHSA-N	No	-3	89.048	0
439178	Cellose	C00185		C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-CUHNMECISA-N	No	-4.7	342.116	0
67678	L-cystine	"C00491;D03636"	HMDB0000192	C6H12N2O4S2	C(C(C(=O)O)N)SSCC(C(=O)O)N	LEVWYRKDKASIDU-IMJSIDKUSA-N	No	-6.3	240.024	0
439163	D-fructofuranose	C00095		C6H12O6	C(C1C(C(C(O1)(CO)O)O)O)O	RFSUNEUAIZKAJO-VRPWFDPXSA-N	No	-2.3	180.063	0
19466	D-fucopyranose	C01018		C6H12O5	CC1C(C(C(C(O1)O)O)O)O	SHZGCJCMOBCMKK-SVZMEOIVSA-N	No	-2.1	164.068	0
16048618	Galactosylglycerol	C05401		C9H18O8	C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)O	NHJUPBDCSOGIKX-NTXXKDEISA-N	No	-3.4	254.1	0
222656	97-67-6	C00149	HMDB0000156	C4H6O5	C(C(C(=O)O)O)C(=O)O	BJEPYKJPYRNKOW-REOHCLBHSA-N	No	-1.3	134.022	0
439186	maltose	"C00208;D00044"		C12H22O11	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O	GUBGYTABKSRVRQ-PICCSMPSSA-N	No	-4.7	342.116	0
158980	L-methionine sulfoxide	C02989		C5H11NO3S	CS(=O)CCC(C(=O)O)N	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	No	-4.1	165.046	0
439230	mevalonic acid	C00418		C6H12O4	CC(CCO)(CC(=O)O)O	KJTLQQUUPVSXIM-ZCFIWIBFSA-N	No	-1	148.074	0
456	Oxaluric acid	C00802		C3H4N2O4	C(=O)(C(=O)O)NC(=O)N	UWBHMRBRLOJJAA-UHFFFAOYSA-N	No	-0.7	132.017	0
439227	l-Pipecolic acid	C00408	HMDB0000716	C6H11NO2	C1CCNC(C1)C(=O)O	HXEACLLIILLPRG-YFKPBYRVSA-N	No	-2.3	129.079	0
145742	L-proline	"C00148;D00035"	HMDB0000162	C5H9NO2	C1CC(NC1)C(=O)O	ONIBWKKTOPOVIA-BYPYZUCNSA-N	No	-2.5	115.063	0
5779	D-ribofuranose	C00121	HMDB0000283	C5H10O5	C(C1C(C(C(O1)O)O)O)O	HMFHBZSHGGEWLO-SOOFDHNKSA-N	No	-2	150.053	0
92092	87-81-0	D09007	"HMDB0000660;HMDB0001266;HMDB0003418"	C6H12O6	C(C(C(C(C(=O)CO)O)O)O)O	BJHIKXHVCXFQLS-PQLUHFTBSA-N	No	-3.2	180.063	0
92136	L-2-Aminoadipic acid	C00956		C6H11NO4	C(CC(C(=O)O)N)CC(=O)O	OYIFNHCXNCRBQI-BYPYZUCNSA-N	No	-3.1	161.069	0
440864	3347-90-8	C05984		C4H8O3	CCC(C(=O)O)O	AFENDNXGAFYKQO-VKHMYHEASA-N	No	0.1	104.047	0
439183	3-phospho-D-glycerate	C00197	HMDB0060180	C3H7O7P	C(C(C(=O)O)O)OP(=O)(O)O	OSJPPGNTCRNQQC-UWTATZPHSA-N	No	-2.6	185.993	0
440015	cis-4-Hydroxy-L-proline	C01015	HMDB0240251	C5H9NO3	C1C(CNC1C(=O)O)O	PMMYEEVYMWASQN-IMJSIDKUSA-N	No	-3.3	131.058	0
6439848	cis-11,14-Eicosadienoic acid	C16525	HMDB0005060	C20H36O2	CCCCCC=CCC=CCCCCCCCCCC(=O)O	XSXIVVZCUAHUJO-HZJYTTRNSA-N	No	7.9	308.272	0
3144	6217-54-5			C22H32O2	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O	MBMBGCFOFBJSGT-UHFFFAOYSA-N	No	6.2	328.24	0
5280581	Dihomo-gamma-linolenic acid	C03242	HMDB0002925	C20H34O2	CCCCCC=CCC=CCC=CCCCCCCC(=O)O	HOBAELRKJCKHQD-QNEBEIHSSA-N	No	7.2	306.256	0
5280933	gamma-Linolenic acid	"C06426;D07213"	HMDB0003073	C18H30O2	CCCCCC=CCC=CCC=CCCCCC(=O)O	VZCCETWTMQHEPK-QNEBEIHSSA-N	No	5.9	278.225	0
11197	Tetracosanoic acid	C08320	HMDB0002003	C24H48O2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O	QZZGJDVWLFXDLK-UHFFFAOYSA-N	No	10.7	368.365	0
92907	1946-82-3	C12989		C8H16N2O3	CC(=O)NC(CCCCN)C(=O)O	VEYYWZRYIYDQJM-ZETCQYMHSA-N	No	-4.4	188.116	0
5282745	PALMITELAIDIC ACID		HMDB0012328	C16H30O2	CCCCCCC=CCCCCCCCC(=O)O	SECPZKHBENQXJG-BQYQJAHWSA-N	No	6.4	254.225	0
7470	4-Methylbenzoic acid	C01454	HMDB0029635	C8H8O2	CC1=CC=C(C=C1)C(=O)O	LPNBBFKOUUSUDB-UHFFFAOYSA-N	No	2.3	136.052	0
53481622	Glutarylcarnitine			C12H21NO6	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC(=O)O	NXJAXUYOQLTISD-VIFPVBQESA-N	No	0.2	275.137	0
4462	Ubiquinone-1		HMDB0002012	C14H18O4	CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C	SOECUQMRSRVZQQ-UHFFFAOYSA-N	No	2.8	250.121	0
129657	MPPC		HMDB0007869	C38H76NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	RFVFQQWKPSOBED-PSXMRANNSA-N	No	12.4	705.531	0
452110	63-89-8	D03585	HMDB0000564	C40H80NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	KILNVBDSWZSGLL-KXQOOQHDSA-N	No	13.5	733.562	0
6443788	PC(16:0/16:1(9Z))		HMDB0007969	C40H78NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC	QIBZFHLFHCIUOT-NPBIGWJUSA-N	No	12.5	731.547	0
24778764	L-Dipalmitoleoyllecithin		HMDB0008002	C40H76NO8P	CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC	GPWHCUUIQMGELX-VHQDNGOZSA-N	No	11.6	729.531	0
52922442	PC(16:1(9Z)/17:0)			C41H80NO8P	CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	OFRWLQSOUIZELQ-VEAYGOGPSA-N	No	13.1	745.562	0
5497103	POPC		HMDB0007972	C42H82NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	WTJKGGKOPKCXLL-VYOBOKEXSA-N	No	13.6	759.578	0
5287971	Soybean phospholipid		HMDB0007973	C42H80NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC	JLPULHDHAOZNQI-ZTIMHPMXSA-N	No	12.9	757.562	0
52923213	PC(20:3(8Z,11Z,14Z)/14:0)		HMDB0008394	C42H78NO8P	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	VKVSSDKCKXJFIM-AFYHZPHLSA-N	No	12.2	755.547	0
52922891	PC(18:4(6Z,9Z,12Z,15Z)/16:0)		HMDB0008232	C42H76NO8P	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	YWDDIWXKFJEMKF-JTZVLWBESA-N	No	11.5	753.531	0
52922721	PC(18:2(9Z,12Z)/17:0)			C43H82NO8P	CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	MJWAVUYQCBFFHQ-WESJWMGVSA-N	No	13.5	771.578	0
52924614	PE(20:3(8Z,11Z,14Z)/18:0)		HMDB0009354	C43H80NO8P	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN	AYXGHIQPMDYMJC-AHMBLZLYSA-N	No	11.2	769.562	0
24778825	SOPC		HMDB0008038	C44H86NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	ATHVAWFAEPLPPQ-VRDBWYNSSA-N	No	14.7	787.609	0
10350317	1,2-Dioleoyl-sn-Glycero-3-Phosphocholine		HMDB0062690	C44H84NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC	SNKAWJBJQDLSFF-NVKMUCNASA-N	No	13.8	785.593	0
52922853	PC(18:3(9Z,12Z,15Z)/19:1(9Z))			C45H82NO8P	CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	QRPUCJXFPYFTMB-FBFLODOBSA-N	No	12.9	795.578	0
52922342	PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		HMDB0007958	C45H78NO8P	CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	GEINPYKZLFHHIL-HEXXMCQTSA-N	No	12	791.547	0
53478919	PC(20:2(11Z,14Z)/18:1(11Z))		HMDB0008334	C46H86NO8P	CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	KNNHXKQRTYEWCA-HYYWERRFSA-N	No	14.2	811.609	0
16219824	Phosphatidylcholine(18:0/20:4w6)		HMDB0008048	C46H84NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	PSVRFUPOQYJOOZ-QNPWAGBNSA-N	No	13.7	809.593	0
52923235	PC(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))		HMDB0008402	C46H82NO8P	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	SUACBSWYGWBPFC-GPUJSUHJSA-N	No	12.8	807.578	0
52923295	PC(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))		HMDB0008434	C46H80NO8P	CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	PLZBTDKJYHXIEW-DZUXOTHRSA-N	No	12.1	805.562	0
52922637	PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))			C47H82NO8P	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C	QMCWOGICYCFNBF-BWHZRABLSA-N	No	12.6	819.578	0
53479083	PC(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))		HMDB0008472	C48H86NO8P	CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	IJTJDJOOHZVSAC-NDRUHXFFSA-N	No	13.9	835.609	0
52923579	PC(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z))		HMDB0008601	C48H84NO8P	CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC	KZSXWBSDQDXESU-PPEVQBTRSA-N	No	13.2	833.593	0
24778982	PC(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))		HMDB0008154	C48H82NO8P	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC	BPUROMFCPFGBOT-ZEGPSQTJSA-N	No	12.7	831.578	0
53479127	PC 40:8		HMDB0008507	C48H80NO8P	CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C	SIMZOWLEIOYZJX-VRCXRDLJSA-N	No	11.8	829.562	0
9546734	PE 36:1			C41H80NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	JQKOHRZNEOQNJE-ZZEZOPTASA-N	No	11.5	745.562	0
6437392	DOPEA			C41H78NO8P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	MWRBNPKJOOWZPW-CLFAGFIQSA-N	No	10.6	743.547	0
52924364	PE(18:2(9Z,12Z)/18:1(9Z))		HMDB0009092	C41H76NO8P	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN	DOILLFCKSSPXMF-ZKZIFNJMSA-N	No	9.9	741.531	0
5289133	GPEtn(38:4)	C21480	HMDB0009003	C43H78NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	ANRKEHNWXKCXDB-BHFWLYLHSA-N	No	10.5	767.547	0
11636030	CHEBI:85023			C36H73N2O6P	CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC)O	CANBGAIKNASUDF-WSYRTZMQSA-N	No	10.7	660.521	0
180	acetone	"C00207;D02311"	HMDB0001659	C3H6O	CC(=O)C	CSCPPACGZOOCGX-UHFFFAOYSA-N	No	-0.1	58.042	0
674	dimethylamine	C00543	HMDB0000087	C2H7N	CNC	ROSDSFDQCJNGOL-UHFFFAOYSA-N	No	-0.2	45.058	0
79025	alpha-D-glucose	C00267	HMDB0003345	C6H12O6	C(C1C(C(C(C(O1)O)O)O)O)O	WQZGKKKJIJFFOK-DVKNGEFBSA-N	No	-2.6	180.063	0
887	methanol	"C00132;D02309"	HMDB0001875	CH4O	CO	OKKJLVBELUTLKV-UHFFFAOYSA-N	No	-0.5	32.026	0
1146	trimethylamine	C00565	HMDB0000906	C3H9N	CN(C)C	GETQZCLCWQTVFV-UHFFFAOYSA-N	No	0.3	59.073	0
75898	2688-48-4			C8H6O3	C1C2=C(C=CC(=C2)O)OC1=O	POUITAHNNRJWMA-UHFFFAOYSA-N	No	1	150.032	0
446834	5-Hydroxyferulic acid	C05619	"HMDB0035484;HMDB0127490"	C10H10O5	COC1=CC(=CC(=C1O)O)C=CC(=O)O	YFXWTVLDSKSYLW-NSCUHMNNSA-N	No	1.1	210.053	0
44258408	Baicalein 6-methyl ether 7-glucuronide			C22H20O11	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O	QXIPXNZUEQYPLZ-BCWMXOPMSA-N	No	1.4	460.101	0
443354	Geniposidic acid	C11673		C16H22O10	C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO	ZJDOESGVOWAULF-OGJQONSISA-N	No	-2.7	374.121	0
100058	Gardenoside			C17H24O11	COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O	XJMPAUZQVRGFRE-UHFFFAOYSA-N	No	-2.8	404.132	0
73466	Monotropein	C09788		C16H22O11	C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(CO)O	HPWWQPXTUDMRBI-NJPMDSMTSA-N	No	-3.1	390.116	0
5280877	20-Carboxy-leukotriene B4	C05950	HMDB0006059	C20H30O6	C(CCC(=O)O)CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	SXWGPVJGNOLNHT-VFLUTPEKSA-N	No	2.4	366.204	0
10473088	Resolvin E1	C18171		C20H30O5	CCC(C=CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)O	AOPOCGPBAIARAV-OTBJXLELSA-N	No	2.4	350.209	0
5280888	6-Keto-PGF1alpha	C05961	HMDB0002886	C20H34O6	CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O	KFGOFTHODYBSGM-ZUNNJUQCSA-N	No	1.4	370.236	0
5280745	20-Hydroxy-leukotriene B4	C04853	HMDB0001509	C20H32O5	C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO	PTJFJXLGRSTECQ-PSPARDEHSA-N	No	2.5	352.225	0
9858729	Pinellic acid	C14833	HMDB0004708	C18H34O5	CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O	MDIUMSLCYIJBQC-MVFSOIOZSA-N	No	3.1	330.241	0
44251266	Resolvin D1	C18178		C22H32O5	CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O	OIWTWACQMDFHJG-CCFUIAGSSA-N	No	3.1	376.225	0
16061068	alpha-15,16-DiHODE		HMDB0010208	C18H32O4	CCC(C(CC=CCC=CCCCCCCCC(=O)O)O)O	LKLLJYJTYPVCID-OHPMOLHNSA-N	No	4.1	312.23	0
16061067	alpha-12,13-DiHODE		HMDB0010201	C18H32O4	CCC=CCC(C(CC=CCCCCCCCC(=O)O)O)O	RGRKFKRAFZJQMS-OOHFSOINSA-N	No	4	312.23	0
5283183	8S,15S-DiHETE			C20H32O4	CCCCCC(C=CC=CC=CC(CC=CCCCC(=O)O)O)O	NNPWRKSGORGTIM-HCCKYKKOSA-N	No	3.9	336.23	0
5280743	hepoxilin A3	C04849	HMDB0062619	C20H32O4	CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O	SGTUOBURCVMACZ-NSIHWEAISA-N	No	4.1	336.23	0
16061066	alpha-9,10-DiHODE		HMDB0010221	C18H32O4	CCC=CCC=CCC(C(CCCCCCCC(=O)O)O)O	QRHSEDZBZMZPOA-ZJSQCTGTSA-N	No	3.9	312.23	0
16061120	17,18-DiHETE		HMDB0010211	C20H32O4	CCC(C(CC=CCC=CCC=CCC=CCCCC(=O)O)O)O	XYDVGNAQQFWZEF-JPURVOHMSA-N	No	3.8	336.23	0
5283158	5(S),15(S)-diHETE		HMDB0010216	C20H32O4	CCCCCC(C=CC=CCC=CC=CC(CCCC(=O)O)O)O	UXGXCGPWGSUMNI-BVHTXILBSA-N	No	4	336.23	0
5283128	6-trans-Leukotriene B4		"HMDB0001085;HMDB0005087"	C20H32O4	CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O	VNYSSYRCGWBHLG-UKNWISKWSA-N	No	4.1	336.23	0
16061119	14,15-DiHETE		HMDB0010204	C20H32O4	CCC=CCC(C(CC=CCC=CCC=CCCCC(=O)O)O)O	BLWCDFIELVFRJY-QXBXTPPVSA-N	No	3.7	336.23	0
10236635	(+/-)12,13-Dihome	C14829	HMDB0004705	C18H34O4	CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O	CQSLTKIXAJTQGA-FLIBITNWSA-N	No	4.6	314.246	0
9966640	9,10-DiHOME	C14828	"HMDB0004704;HMDB0031679"	C18H34O4	CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O	XEBKSQSGNGRGDW-YFHOEESVSA-N	No	4.6	314.246	0
16061148	19,20-DiHDPA		HMDB0010214	C22H34O4	CCC(C(CC=CCC=CCC=CCC=CCC=CCCC(=O)O)O)O	FFXKPSNQCPNORO-MBYQGORISA-N	No	4.4	362.246	0
53480359	9-HOTE		HMDB0010224	C18H30O3	CCC=CCCC=CC=C(CCCCCCCC(=O)O)O	YUPHIKSLGBATJK-OBKPXJAFSA-N	No	5.1	294.219	0
10469728	13-HOTE		HMDB0010203	C18H30O3	CCC=CCC(C=CC=CCCCCCCCC(=O)O)O	KLLGGGQNRTVBSU-JDTPQGGVSA-N	No	4.8	294.219	0
16061062	alpha-15(16)-EpODE		HMDB0010206	C18H30O3	CCC1C(O1)CC=CCC=CCCCCCCCC(=O)O	HKSDVVJONLXYKL-OHPMOLHNSA-N	No	5.1	294.219	0
16061089	17(18)-EpETE		HMDB0010212	C20H30O3	CCC1C(O1)CC=CCC=CCC=CCC=CCCCC(=O)O	GPQVVJQEBXAKBJ-JPURVOHMSA-N	No	4.8	318.219	0
160205	31385-09-8			C18H30O3	CCCCCC(=O)C=CC=CCCCCCCCC(=O)O	JHXAZBBVQSRKJR-UHFFFAOYSA-N	No	5.2	294.219	0
69667	Bicyclo[4.2.0]octa-1,3,5-triene			C8H8	C1CC2=CC=CC=C21	UMIVXZPTRXBADB-UHFFFAOYSA-N	No	1.8	104.063	0
443884	ERGONOVINE	"C07543;D07905"	HMDB0015383	C19H23N3O2	CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	WVVSZNPYNCNODU-XTQGRXLLSA-N	No	1.8	325.179	0
15568	Metazide			C13H14N6O2	C1=CN=CC=C1C(=O)NNCNNC(=O)C2=CC=NC=C2	WWCIFIOLOMCRET-UHFFFAOYSA-N	No	-0.3	286.118	0
147940	AN 36			C10H22N4O8Pt2	C(CCN)CN.C(C(=O)[O-])C(=O)[O-].C(C(=O)[O-])C(=O)[O-].N.N.[Pt+2].[Pt+2]	CIEJIFJXGDBVQD-UHFFFAOYSA-J	Yes	NA	715.071	0
92999	Digoxigenin bisdigitoxoside			C35H54O11	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3CCC4(C(C3)CCC5C4CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)C)O)O	NTSBMKIZRSBFTA-AIDOXSFESA-N	No	1.2	650.367	0
92217	Dihydrodigoxin		HMDB0041879	C41H66O14	CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8CC(=O)OC8)O)C)O)C)C)C)O)O	QYVJGQUFXQMOOE-UHFFFAOYSA-N	No	1.8	782.445	0
70146	1-Naphthoyl chloride			C11H7ClO	C1=CC=C2C(=C1)C=CC=C2C(=O)Cl	NSNPSJGHTQIXDO-UHFFFAOYSA-N	No	4.1	190.019	0
135449284	Isoprinosine	D01995		C52H78N10O17	CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O	YLDCUKJMEKGGFI-QCSRICIXSA-N	Yes	NA	1114.555	0
6450418	Tris-maleate			C12H26N2O10	C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.C(=CC(=O)O)C(=O)O	POSZUTFLHGNLHX-KSBRXOFISA-N	Yes	NA	358.159	0
23974	Cerium		HMDB0013672	Ce	[Ce]	GWXLDORMOJMVQZ-UHFFFAOYSA-N	No	NA	139.905	0
43234	PROPICONAZOLE	C11121		C15H17Cl2N3O2	CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl	STJLVHWMYQXCPB-UHFFFAOYSA-N	No	3.5	341.07	0
10428	674-26-0			C6H10O3	CC1(CCOC(=O)C1)O	JYVXNLLUYHCIIH-UHFFFAOYSA-N	No	-0.3	130.063	0
11748	METHYL PYRUVATE			C4H6O3	CC(=O)C(=O)OC	CWKLZLBVOJRSOM-UHFFFAOYSA-N	No	0	102.032	0
17700	Pargeverine	D07466		C21H23NO3	CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC#C	QNPHCSSJLHAKSA-UHFFFAOYSA-N	No	3.3	337.168	0
104870	Talipexole dihydrochloride	D01505		C10H17Cl2N3S	C=CCN1CCC2=C(CC1)SC(=N2)N.Cl.Cl	DPQAXNSOFFYKDS-UHFFFAOYSA-N	Yes	NA	281.052	0
92766	corynanthine			C21H26N2O3	COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O	BLGXFZZNTVWLAY-DKJBZYCGSA-N	No	2.9	354.194	0
3241	epinastine	D07900	HMDB0014889	C16H15N3	C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N	WHWZLSFABNNENI-UHFFFAOYSA-N	No	3.5	249.127	0
6098	cloxacillin	"C06923;D07733"	HMDB0015278	C19H18ClN3O5S	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O	LQOLIRLGBULYKD-JKIFEVAISA-N	No	2.4	435.066	0
6869	penicillin v	"C08126;D05411"	HMDB0014561	C16H18N2O5S	CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C	BPLBGHOLXOTWMN-MBNYWOFBSA-N	No	2.1	350.094	0
136888457	Texaphyrin			C22H15N5	C1=CC=C2C(=C1)N=CC3=NC(=CC4=CC=C(N4)C=C5C=CC(=N5)C=N2)C=C3	TXUCTMLBJWVODX-UHFFFAOYSA-N	No	3.6	349.133	0
9919910	Xcytrin			C52H74GdN5O14-	CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)O.CC(=O)O.[Gd]	AARXZCZYLAFQQU-UHFFFAOYSA-N	Yes	NA	1150.447	-1
3675	Phenelzine	"C07430;D08349"	HMDB0014918	C8H12N2	C1=CC=C(C=C1)CCNN	RMUCZJUITONUFY-UHFFFAOYSA-N	No	1.2	136.1	0
6436640	Zuclopenthixol acetate	D08691		C24H27ClN2O2S	CC(=O)OCCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	OXAUOBQMCDIVPQ-IOXNKQMXSA-N	No	4.9	442.148	0
73415798	UNII-BR1SN1JS2W			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-QBOHGLHMSA-L	Yes	NA	1343.588	0
9854861	Neuropeptide FF			C54H76N14O10	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=CC=C4)N	HWYCFZUSOBOBIN-AQJXLSMYSA-N	No	-0.3	1080.587	0
5531	trapidil	D01220		C10H15N5	CCN(CC)C1=CC(=NC2=NC=NN12)C	GSNOZLZNQMLSKJ-UHFFFAOYSA-N	No	1.7	205.133	0
3369	fludiazepam	D01354	HMDB0015513	C16H12ClFN2O	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F	ROYOYTLGDLIGBX-UHFFFAOYSA-N	No	2.8	302.062	0
135443359	AS95			C24H27N7O6	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OCC(=O)NC4=CC=C(C=C4)C(=O)O	JTHIYDNBNYRAEL-UHFFFAOYSA-N	No	2.1	509.202	0
101901359	Sulfinate			HO2S	[H+].[O-]S[O]	DOUHZFSGSXMPIE-UHFFFAOYSA-N	Yes	NA	64.97	0
3295	ethoxzolamide	D02441	HMDB0014456	C9H10N2O3S2	CCOC1=CC2=C(C=C1)N=C(S2)S(=O)(=O)N	OUZWUKMCLIBBOG-UHFFFAOYSA-N	No	2	258.013	0
167980	Urapidil hydrochloride	D08662		C20H30ClN5O3	CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC.Cl	KTMLZVUAXJERAT-UHFFFAOYSA-N	Yes	NA	423.204	0
9254	ISOXAZOLE			C3H3NO	C1=CON=C1	CTAPFRYPJLPFDF-UHFFFAOYSA-N	No	0.1	69.021	0
11979741	Syntometrine			C66H93N15O18S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O	CEDGTLOSFDBJKR-KVXRPJDVSA-N	Yes	NA	1447.626	0
5281005	CARBOPROST			C21H36O5	CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O	DLJKPYFALUEJCK-ABNREHQVSA-N	No	2.9	368.256	0
161366	3-(Hydroxymethyl)phenytoin			C16H14N2O3	C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CO)C3=CC=CC=C3	QQBKLRXLVRDKEB-UHFFFAOYSA-N	No	2.3	282.1	0
25213	Triethanolamine salicylate	D08501		C13H21NO6	C1=CC=C(C(=C1)C(=O)O)O.C(CO)N(CCO)CCO	UEVAMYPIMMOEFW-UHFFFAOYSA-N	Yes	NA	287.137	0
9837223	DIETHYLAMINE SALICYLATE			C11H17NO3	CCNCC.C1=CC=C(C(=C1)C(=O)O)O	JGMKRAUEFASZKH-UHFFFAOYSA-N	Yes	NA	211.121	0
8549	quinine sulfate	"C06526;D08460"		C20H24N2O2	COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	LOUPRKONTZGTKE-VOMFEXJBSA-N	No	2.9	324.184	0
26998	2-NITROPYRIDINE			C5H4N2O2	C1=CC=NC(=C1)[N+](=O)[O-]	HLTDBMHJSBSAOM-UHFFFAOYSA-N	No	0.5	124.027	0
2723731	2788-84-3			C4H9NO3	COC(=O)C(CO)N	ANSUDRATXSJBLY-VKHMYHEASA-N	No	-1.4	119.058	0
9802561	Pratosartan	D01922		C25H26N6O	CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)CCCC2	KCTFTBCZZUBAKN-UHFFFAOYSA-N	No	4.5	426.217	0
129491	Ro 23-7637			C33H40N2O	C1CN(CCC1C=C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)CCCCCCCCC4=CN=CC=C4	NHKWRRHZTGQJMT-UHFFFAOYSA-N	No	8.4	480.314	0
470999	dibekacin	D07811		C18H37N5O8	C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)N	JJCQSGDBDPYCEO-XVZSLQNASA-N	No	-5.8	451.264	0
65632	Erdosteine	D07383		C8H11NO4S2	C1CSC(=O)C1NC(=O)CSCC(=O)O	QGFORSXNKQLDNO-UHFFFAOYSA-N	No	-0.1	249.013	0
16051935	MORPHINE SULFATE			C34H40N2O10S	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.OS(=O)(=O)O	USAHOPJHPJHUNS-IFCNUISUSA-N	Yes	NA	668.24	0
11294	MALACHITE GREEN	C18367		C23H25ClN2	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-]	FDZZZRQASAIRJF-UHFFFAOYSA-M	Yes	NA	364.171	0
78938	1-Propanesulfonic acid			C3H8O3S	CCCS(=O)(=O)O	KCXFHTAICRTXLI-UHFFFAOYSA-N	No	0	124.019	0
129635608	beta-hydroxycholesterol			C27H46O2	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC(C(C4)O)O)C)C	BPPBJKQZMCOLIP-DRAFEADHSA-N	No	7.6	402.35	0
6328152	Bismuth oxychloride			BiClHO	O=[Bi].Cl	BWOROQSFKKODDR-UHFFFAOYSA-N	Yes	NA	260.952	0
18969921	89067-15-2			C4H4Bi	C1=C[Bi]C=C1	FYYPNBPOYIGOEP-UHFFFAOYSA-N	No	NA	261.012	0
204937	PB 30			C14H17ClN2O4S	CCC1(CC(=O)N(C1=O)C2=C(C=C(C=C2C)S(=O)(=O)N)Cl)C	RPJOHCGHVVTLPD-UHFFFAOYSA-N	No	1.5	344.06	0
16682999	BISMUTH SUBGALLATE	D01398		C7H6BiO6	C1=C(C=C(C2=C1O[Bi]O2)O)C(=O)O.O	XXCBNHDMGIZPQF-UHFFFAOYSA-L	Yes	NA	394.997	0
6102852	Gadobutrol			C18H31GdN4O9	C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]	ZPDFIIGFYAHNSK-CTHHTMFSSA-K	Yes	NA	605.133	0
44134520	PACAP-27			C142H224N40O39S	CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC5=CNC=N5)N	RZGBUJXSKLDAFE-UHFFFAOYSA-N	No	-10.3	3146.653	0
47528	NICORANDIL	"C13280;D01810"		C8H9N3O4	C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]	LBHIOVVIQHSOQN-UHFFFAOYSA-N	No	0.8	211.059	0
447272	Tn Epitope			C11H20N2O8	CC(=O)NC1C(C(C(OC1OCC(C(=O)O)N)CO)O)O	REDMNGDGDYFZRE-WKWISIMFSA-N	No	-5.6	308.122	0
14219	Metformin hydrochloride	D00944		C4H12ClN5	CN(C)C(=N)N=C(N)N.Cl	OETHQSJEHLVLGH-UHFFFAOYSA-N	Yes	NA	165.078	0
104972	Norverapamil		HMDB0060540	C26H36N2O4	CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC	UPKQNCPKPOLASS-UHFFFAOYSA-N	No	3.3	440.268	0
22833565	Sodium heparin			C26H41NO34S4	CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3O)OC4C(C(C(OC4C(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)CS(=O)(=O)O)O)O)COS(=O)(=O)O)O)O	ZFGMDIBRIDKWMY-PASTXAENSA-N	No	-10.4	1039.039	0
23675453	Sodium arachidonate			C20H31NaO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)[O-].[Na+]	DDMGAAYEUNWXSI-XVSDJDOKSA-M	Yes	NA	326.222	0
91666323	Sodium alginate			C6H9NaO7	C1(C(C(OC(C1O)O)C(=O)[O-])O)O.[Na+]	MSXHSNHNTORCAW-MPGIDXPLSA-M	Yes	NA	216.025	0
6093208	CALCIUM HYDROXIDE	C12277		CaH2O2	[OH-].[OH-].[Ca+2]	AXCZMVOFGPJBDE-UHFFFAOYSA-L	Yes	NA	73.968	0
65958	Balofloxacin			C20H24FN3O4	CNC1CCCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F	MGQLHRYJBWGORO-UHFFFAOYSA-N	No	0.6	389.175	0
7280	1,2-DIBROMO-3-CHLOROPROPANE	C14336		C3H5Br2Cl	C(C(CBr)Br)Cl	WBEJYOJJBDISQU-UHFFFAOYSA-N	No	2.4	235.843	0
177256	santolindiacetylene			C16H12	CC#CC#CCC1=CC2=CC=CC=C2C=C1	SRYARTHJKAESGC-UHFFFAOYSA-N	No	5	204.094	0
31250	DILAURYL THIODIPROPIONATE		HMDB0040172	C30H58O4S	CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	GHKOFFNLGXMVNJ-UHFFFAOYSA-N	No	11.7	514.406	0
210328	UNII-HGL1G4ARZ3		HMDB0001264	C6H6O6	C(C(C1C(=O)C(=O)C(=O)O1)O)O	SBJKKFFYIZUCET-DUZGATOHSA-N	No	-1	174.016	0
91276	ROXATIDINE	D08494		C17H26N2O3	C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CO	BCCREUFCSIMJFS-UHFFFAOYSA-N	No	1.5	306.194	0
5105	ROXATIDINE ACETATE	D08495	HMDB0015695	C19H28N2O4	CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2	SMTZFNFIKUPEJC-UHFFFAOYSA-N	No	2.1	348.205	0
56704	roxatidine acetate hydrochloride	D01467		C19H29ClN2O4	CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2.Cl	FEWCTJHCXOHWNL-UHFFFAOYSA-N	Yes	NA	384.182	0
2012	aconitine			C34H47NO11	CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC	XFSBVAOIAHNAPC-UHFFFAOYSA-N	No	0.3	645.315	0
443868	barnidipine hydrochloride	D01104		C27H30ClN3O6	CC1=C(C(C(=C(N1)C)C(=O)OC2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl	XEMPUKIZUCIZEY-YSCHMLPRSA-N	Yes	NA	527.182	0
17522	CYANOPHOS	C18397		C9H10NO3PS	COP(=S)(OC)OC1=CC=C(C=C1)C#N	SCKHCCSZFPSHGR-UHFFFAOYSA-N	No	2.7	243.012	0
35771	31328-16-2			C8H8NO4P	COP(=O)(O)OC1=CC=C(C=C1)C#N	BQHATANCQFIKKJ-UHFFFAOYSA-N	No	0.5	213.019	0
6857921	31328-15-1			C8H8NO3PS	COP(=S)(O)OC1=CC=C(C=C1)C#N	WFKPERZJBKSSNT-UHFFFAOYSA-N	No	2.2	228.996	0
23418	ORMETOPRIM	D05273		C14H18N4O2	CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC	KEEYRKYKLYARHO-UHFFFAOYSA-N	No	1.2	274.143	0
5050	repirinast	D01890		C20H21NO5	CC1=C(C2=C(C=C1)C3=C(C(=O)C=C(O3)C(=O)OCCC(C)C)C(=O)N2)C	NFQIAEMCQGTTIR-UHFFFAOYSA-N	No	3.4	355.142	0
5719	zaleplon	"C07484;D00530"	HMDB0015097	C17H15N5O	CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C	HUNXMJYCHXQEGX-UHFFFAOYSA-N	No	1	305.128	0
8174	1-DECANOL	C01633	HMDB0011624	C10H22O	CCCCCCCCCCO	MWKFXSUHUHTGQN-UHFFFAOYSA-N	No	4.6	158.167	0
24868177	human Neuropeptide Y			C189H285N55O57S	CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C7CCCN7C(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C8CCCN8C(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C9CCCN9C(=O)C(CC1=CC=C(C=C1)O)N	XKWCTHKJQNUFOQ-HRPSIEBRSA-N	No	-16.2	4271.088	0
55482	TEMELASTINE	D06063	HMDB0240244	C21H24BrN5O	CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCCCC3=NC=C(C=C3C)Br	OGEAASSLWZDQBM-UHFFFAOYSA-N	No	3.7	441.116	0
177047	Phosphorodithioate			O2PS2-3	[O-]P(=S)([O-])[S-]	NAGJZTKCGNOGPW-UHFFFAOYSA-K	No	0.4	126.908	-3
6604100	DANTROLENE SODIUM	C07933		C14H9N4NaO5	C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-].[Na+]	KSRLIXGNPXAZHD-HAZZGOGXSA-M	Yes	NA	336.047	0
169743	B-HT 933 dihydrochloride			C9H17Cl2N3O	CCN1CCC2=C(CC1)OC(=N2)N.Cl.Cl	HBLPYIOKPJVFQW-UHFFFAOYSA-N	Yes	NA	253.075	0
5386092	amphotericin b			C47H73NO17	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O	APKFDSVGJQXUKY-UPWJBAEMSA-N	No	0	923.488	0
64505	Cyclosarin			C7H14FO2P	CP(=O)(OC1CCCCC1)F	SNTRKUOVAPUGAY-UHFFFAOYSA-N	No	1.8	180.072	0
4641	oxyphenbutazone	"D08324;C19494"		C19H20N2O3	CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3	HFHZKZSRXITVMK-UHFFFAOYSA-N	No	2.7	324.147	0
3050728	D 268			C20H29N3O4S2	CC[N+](C)(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3.CCOS(=O)(=O)[O-]	MQSUTVSWBXJGCY-UHFFFAOYSA-M	Yes	NA	439.16	0
3048164	D 283			C20H26ClN3OS2	CCCN(CCC)CCSC(=O)N1C2=CC=CC=C2SC3=C1N=CC=C3.Cl	UMZBBWOJZRDCTM-UHFFFAOYSA-N	Yes	NA	423.121	0
59798	BIDISOMIDE	D03113		C22H34ClN3O2	CC(C)N(CCC(CCN1CCCCC1)(C2=CC=CC=C2Cl)C(=O)N)C(=O)C	GTEPPJFJSNSNIH-UHFFFAOYSA-N	No	3.1	407.234	0
909	n-formimidoyl-glutamic acid			C6H10N2O4	C(CC(=O)O)C(C(=O)O)N=CN	NRXIKWMTVXPVEF-UHFFFAOYSA-N	No	-1.1	174.064	0
17460	Chicago Sky Blue 6B			C34H24N6Na4O16S4	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]	BPHHNXJPFPEJOF-UHFFFAOYSA-J	Yes	NA	991.972	0
159612	Cobalt tin trioxide			CoO3Sn	[O-2].[O-2].[O-2].[Co+2].[Sn+4]	YFVOQMWSMQHHKP-UHFFFAOYSA-N	Yes	NA	226.82	0
441397	bacampicillin	"C08122;D07487"	HMDB0015540	C21H27N3O7S	CCOC(=O)OC(C)OC(=O)C1C(SC2N1C(=O)C2NC(=O)C(C3=CC=CC=C3)N)(C)C	PFOLLRNADZZWEX-FFGRCDKISA-N	No	2.7	465.157	0
441398	Bacampicillin hydrochloride	"C08123;D00927"		C21H28ClN3O7S	CCOC(=O)OC(C)OC(=O)C1C(SC2N1C(=O)C2NC(=O)C(C3=CC=CC=C3)N)(C)C.Cl	IWVTXAGTHUECPN-ANBBSHPLSA-N	Yes	NA	501.134	0
45266798	phthiocerol			C31H64O3	CCCCCCCCCCCCCCCCCCC(CC(CCCCC(C)C(CC)OC)O)O	HLQGVSDAPGNBGG-ITGKQZKFSA-N	No	11.9	484.486	0
135282	66036-77-9			C6H13N5O4	C(CC(C(=O)O)N)CN=C(N)N[N+](=O)[O-]	MRAUNPAHJZDYCK-SCSAIBSYSA-N	No	-3.6	219.097	0
10233	Reticuline	C12328		C19H23NO4	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC	BHLYRWXGMIUIHG-UHFFFAOYSA-N	No	3	329.163	0
72685	Orcein		HMDB0039777	C28H24N2O7	CC1=CC(=CC(=C1NC2=C(C=C3C(=C2C)C4=C(C(=NC5=C(C=C(C=C5C)O)O)C(=O)C=C4O3)C)O)O)O	QFIIYGZAUXVPSZ-UHFFFAOYSA-N	No	3.9	500.158	0
4116	methoxyflurane	"C07517;D00544"	HMDB0015162	C3H4Cl2F2O	COC(C(Cl)Cl)(F)F	RFKMCNOHBTXSMU-UHFFFAOYSA-N	No	2.2	163.961	0
56841624	Whitlockite			Ca9FeH2MgO32P8	OP(=O)([O-])[O-].OP(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Mg+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Fe+2]	CVPJXKJISAFJDU-UHFFFAOYSA-A	Yes	NA	1201.226	0
86384	Regalis			C20H22CaO10	CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2]	FVMOEFABYNPCDS-UHFFFAOYSA-L	Yes	NA	462.084	0
60870	Darglitazone			C23H20N2O4S	CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)CC4C(=O)NC(=O)S4	QQKNSPHAFATFNQ-UHFFFAOYSA-N	No	4.1	420.114	0
15535	methyl 1-methylpiperidine-3-carboxylate			C8H15NO2	CN1CCCC(C1)C(=O)OC	LLEOWWWENNCINW-UHFFFAOYSA-N	No	0.6	157.11	0
2762576	Acridine orange 10-nonyl bromide			C26H38BrN3	CCCCCCCCC[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N(C)C)N(C)C.[Br-]	DRBHTUDHPPBMCD-UHFFFAOYSA-M	Yes	NA	471.225	0
72879	Methanesulfonamide			CH5NO2S	CS(=O)(=O)N	HNQIVZYLYMDVSB-UHFFFAOYSA-N	No	-1.1	95.004	0
132552	CP-122288			C16H23N3O2S	CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CC3CCCN3C	BWQZTHPHLITOOZ-CQSZACIVSA-N	No	1.5	321.151	0
1359	Trim			C10H7F3N2	C1=CC=C(C(=C1)C(F)(F)F)N2C=CN=C2	WZBWBNCQUTXYEL-UHFFFAOYSA-N	No	2.6	212.056	0
4087149	Fura-PE3			C37H39N5O17	C1CN(CCN1CC(=O)O)C(=O)CCC2=CC(=C(C=C2)N(CC(=O)O)CC(=O)O)OCCOC3=C(C=C4C(=C3)C=C(O4)C5=NC=C(O5)C(=O)O)N(CC(=O)O)CC(=O)O	RPRUGAGGOHMOHV-UHFFFAOYSA-N	No	-0.6	825.234	0
125289	128831-46-9			C24H18ClF2N3O	CC1=C(C=C2C(=C1)C(=C(C=N2)NC(=O)NC3=C(C=C(C=C3)F)F)C4=CC=CC=C4Cl)C	FFKNNBNIAHVVCU-UHFFFAOYSA-N	No	5.9	437.111	0
4178	Mexiletine	"C07220;D08215"	HMDB0014523	C11H17NO	CC1=C(C(=CC=C1)C)OCC(C)N	VLPIATFUUWWMKC-UHFFFAOYSA-N	No	2.1	179.131	0
21467	Mexiletine hydrochloride	D00639		C11H18ClNO	CC1=C(C(=CC=C1)C)OCC(C)N.Cl	NFEIBWMZVIVJLQ-UHFFFAOYSA-N	Yes	NA	215.108	0
122823	DV 7751a			C20H22FN3O4	CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC(C5(C4)CCC5)N)F)C(=O)O	UGGPRXAHUOKTKV-IINYFYTJSA-N	No	-0.2	387.159	0
12443	Tetrabromophthalic anhydride			C8Br4O3	C12=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OC2=O	QHWKHLYUUZGSCW-UHFFFAOYSA-N	No	4.1	463.654	0
5574	trimeprazine	"C07172;D07125"	HMDB0015376	C18H22N2S	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	ZZHLYYDVIOPZBE-UHFFFAOYSA-N	No	4.7	298.15	0
54680676	BRODIFACOUM	C18694		C31H23BrO3	C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br	VEUZZDOCACZPRY-UHFFFAOYSA-N	No	7.6	522.083	0
19402	CHLOROPHACINONE	C18514		C23H15ClO3	C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O	UDHXJZHVNHGCEC-UHFFFAOYSA-N	No	4.3	374.071	0
54680085	Bromadiolone	C18596		C30H23BrO4	C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)C3=CC=C(C=C3)Br)O)C4=C(C5=CC=CC=C5OC4=O)O	OWNRRUFOJXFKCU-UHFFFAOYSA-N	No	6.1	526.078	0
54676884	Difenacoum	C16807		C31H24O3	C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6	FVQITOLOYMWVFU-UHFFFAOYSA-N	No	6.9	444.173	0
528222	5527-71-9			C16H12ClN3O3	CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3Cl	AZVBJJDUDXZLTM-UHFFFAOYSA-N	No	2.3	329.057	0
450283	Methoxyisobutylisonitrile			C6H11NO	CC(C)C([N+]#[C-])OC	CEYVKTKJMLCDGD-UHFFFAOYSA-N	No	1.2	113.084	0
164140	Sdz mrl 953			C48H92NO14P	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)OC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O	DRYNWBQTTUKLQD-STUKOUKJSA-N	No	12.2	937.626	0
6443234	Carboxybutylterbinafine			C21H23NO2	CC(C)(C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O	DSPCPJFHUUUMEV-XBXARRHUSA-N	No	2	321.173	0
6443233	Demethylterbinafine		HMDB0060891	C20H23N	CC(C)(C)C#CC=CCNCC1=CC=CC2=CC=CC=C21	IZJZLXQHMWUCIC-XBXARRHUSA-N	No	5.2	277.183	0
6443235	N-Desmethylcarboxy Terbinafine			C20H21NO2	CC(C)(C#CC=CCNCC1=CC=CC2=CC=CC=C21)C(=O)O	HLMXKUJHRUTHIL-XVNBXDOJSA-N	No	1.6	307.157	0
2097	alminoprofen	D01513		C13H17NO2	CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O	FPHLBGOJWPEVME-UHFFFAOYSA-N	No	3.2	219.126	0
94672	Sesaminol			C20H18O7	C1C2C(COC2C3=CC4=C(C=C3O)OCO4)C(O1)C5=CC6=C(C=C5)OCO6	KQRXQIPRDKVZPW-ISZNXKAUSA-N	No	2.3	370.105	0
13506	AMARANTH	C14760		C20H11N2Na3O10S3	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]	WLDHEUZGFKACJH-UHFFFAOYSA-K	Yes	NA	603.927	0
135512468	9-Deaza-9-(3-thienylmethyl)guanine			C11H10N4OS	C1=CSC=C1CC2=CNC3=C2N=C(NC3=O)N	QDPMHXUWMPNTEQ-UHFFFAOYSA-N	No	0.8	246.058	0
18177619	MeOH methanol			C2H8O2	CO.CO	COTNUBDHGSIOTA-UHFFFAOYSA-N	Yes	NA	64.052	0
45588096	Exenatide			C184H282N50O60S	CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(CO)C(=O)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC9=CNC=N9)N	HTQBXNHDCUEHJF-XWLPCZSASA-N	No	-21	4185.031	0
3081289	Dmp-811			C23H24N6O2	CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)CC	OFYWYKMCRWMPPQ-UHFFFAOYSA-N	No	4.3	416.196	0
2663	celiprolol	D07660		C20H33N3O4	CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C	JOATXPAWOHTVSZ-UHFFFAOYSA-N	No	1.9	379.247	0
4528	Nomifensine			C16H18N2	CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3	XXPANQJNYNUNES-UHFFFAOYSA-N	No	2.6	238.147	0
65815	Montireline [French]			C17H24N6O4S	CC1C(=O)NC(CS1)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N	RSHMQGIMHQPMEB-KDSSVLPPSA-N	No	-1.7	408.158	0
1232	3-amino-1-hydroxypyrrolidin-2-one			C4H8N2O2	C1CN(C(=O)C1N)O	HCKUBNLZMKAEIN-UHFFFAOYSA-N	No	-1.5	116.059	0
6436722	Phytofluene	C05414		C40H62	CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C	OVSVTCFNLSGAMM-OUOOUFEBSA-N	No	15.4	542.485	0
5353914	pyrrolostatin			C15H21NO2	CC(=CCCC(=CCC1=CNC(=C1)C(=O)O)C)C	UEQIBCOZMSTCSW-KPKJPENVSA-N	No	4.4	247.157	0
129641569	creatinine bicarbonate			C5H7N3O4	CN1C(C(=O)N=C1N)OC(=O)O	RUCQWBMWRCONLY-UHFFFAOYSA-N	No	-1.1	173.044	0
54536589	benzoyl-l-arg			C13H18N4O3	C1=CC=C(C=C1)C(=O)C(CCCN=C(N)N)(C(=O)O)N	ZAFDCAVLVDWCPI-CYBMUJFWSA-N	No	-2.8	278.138	0
440735	ERIODICTYOL	C05631	"HMDB0005810;HMDB0126018"	C15H12O6	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O	SBHXYTNGIZCORC-ZDUSSCGKSA-N	No	2	288.063	0
162464	Cirsilineol	C10032		C18H16O7	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O	VKOSQMWSWLZQPA-UHFFFAOYSA-N	No	2.9	344.09	0
181031	N-2-(Hydroxyethyl)-L-valine			C7H15NO3	CC(C)C(C(=O)O)NCCO	AJNYQRXDVGKEIT-LURJTMIESA-N	No	-2.2	161.105	0
21387	1-HYDROXYPYRENE	C14519		C16H10O	C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O	BIJNHUAPTJVVNQ-UHFFFAOYSA-N	No	4.6	218.073	0
47249	IN 322			C14H20BrClN2	C[NH+](C)CCC[N+]1=CC2=CC=CC=C2C=C1.[Cl-].[Br-]	OIMCRYGRGHXRHC-UHFFFAOYSA-M	Yes	NA	330.05	0
201538	Benzilate			C26H38ClNO4	CCCCCCOC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OCCN(CC)CC)O.Cl	XETLOFNELZCXMX-UHFFFAOYSA-N	Yes	NA	463.249	0
6850739	Lecithins			C46H89NO8P+	CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCC	HJYITXYOCDILBF-BQASJOSNSA-O	No	14.9	814.633	1
15953802	865305-30-2			C14H17IN4O2	CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)I)OC	AATPYXMXFBBKFO-UHFFFAOYSA-N	No	2.8	400.04	0
135422895	Ro-24-7429			C14H13ClN4	CN=C1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CN3	LEAKQIXYSHIHCW-UHFFFAOYSA-N	No	2.3	272.083	0
53629480	bromoacetyl			C2H2BrO	C([C]=O)Br	HPBPNWPROCLLAA-UHFFFAOYSA-N	No	0.5	120.929	0
6326983	SELENOCYSTEINE		HMDB0003288	C3H6NO2Se	C(C(C(=O)O)N)[Se]	FDKWRPBBCBCIGA-REOHCLBHSA-N	No	NA	167.956	0
21913	carbenoxolone			C34H50O7	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C	OBZHEBDUNPOCJG-WZCASOPNSA-N	No	6.4	570.356	0
2733635	Frie Mao 4-64			C30H45Br2N3	CCN(CC)C1=CC=C(C=C1)C=CC=CC=CC2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]	AFVSZGYRRUMOFH-UHFFFAOYSA-L	Yes	NA	607.196	0
398	2-nitropropane	C02116		C3H7NO2	CC(C)[N+](=O)[O-]	FGLBSLMDCBOPQK-UHFFFAOYSA-N	No	0.8	89.048	0
9064	Cianidanol	C06562	"HMDB0002780;HMDB0037953"	C15H14O6	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	PFTAWBLQPZVEMU-DZGCQCFKSA-N	No	0.4	290.079	0
23056	3-Quinuclidinyl benzilate			C21H23NO3	C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	HGMITUYOCPPQLE-UHFFFAOYSA-N	No	3.3	337.168	0
228864	19-Norprogesterone	C14489		C20H28O2	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C	NVUUMOOKVFONOM-GPBSYSOESA-N	No	3.3	300.209	0
129515	3H-Dha			C21H37NO2	CCCC1=CC(=C(C(=C1)CCC)OCC(CNC(C)C)O)CCC	LFAKCPDXNKYJBU-UHFFFAOYSA-N	No	5.7	335.282	0
3925	QX 314			C16H27N2O+	CC[N+](CC)(CC)CC(=O)NC1=C(C=CC=C1C)C	PYEBKOFMWAMBFV-UHFFFAOYSA-O	No	2.5	263.212	1
1645	3-aminobenzamide			C7H8N2O	C1=CC(=CC(=C1)N)C(=O)N	GSCPDZHWVNUUFI-UHFFFAOYSA-N	No	-0.5	136.064	0
104890	N-Nitrosothiazolidine-4-carboxylic acid		HMDB0040192	C4H6N2O3S	C1C(N(CS1)N=O)C(=O)O	LGLMHMRNPVACGS-UHFFFAOYSA-N	No	0.3	162.01	0
128827	N-Nitrosothioproline			C4H6N2O3S	C1C(N(CS1)N=O)C(=O)O	LGLMHMRNPVACGS-VKHMYHEASA-N	No	0.3	162.01	0
21584188	chloroform MeOH			C2H5Cl3O	CO.C(Cl)(Cl)Cl	WORJEOGGNQDSOE-UHFFFAOYSA-N	Yes	NA	149.941	0
53802370	epsilon-(carboxymethyl)lysine			C8H16N2O4	C(CC(CC(=O)O)N)CC(C(=O)O)N	FJIGLGLZNXQEDE-GDVGLLTNSA-N	No	-6	204.111	0
20030297	diamine putrescine			C4H18N4	C(CCN)CN.N.N	GTKOBQISBJISCS-UHFFFAOYSA-N	Yes	NA	122.153	0
3432	fumonisin b2		HMDB0034703	C34H59NO14	CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	UXDPXZQHTDAXOZ-UHFFFAOYSA-N	No	1.2	705.394	0
3034751	Fumonisin B3			C34H59NO14	CCCCC(C)C(C(CC(C)CC(CCCCCCC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O	CPCRJSQNWHCGOP-KUHXKYQKSA-N	No	0.8	705.394	0
11957461	cis-Androsterone			C19H30O2	CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O	QGXBDMJGAMFCBF-YROQGIJISA-N	No	3.7	290.225	0
62999	Ciprofloxacin hydrochloride			C17H19ClFN3O3	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.Cl	DIOIOSKKIYDRIQ-UHFFFAOYSA-N	Yes	NA	367.11	0
134495	BUTOXAMINE			C15H25NO3	CC(C(C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C	TWUSDDMONZULSC-HZMBPMFUSA-N	No	2	267.183	0
3047782	Naroparcil			C19H17NO4S2	C1C(C(C(C(S1)SC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)C#N)O)O)O	IMAFEPKOGMHYNH-LULLPPNCSA-N	No	2.2	387.06	0
92229	6734-33-4			C15H16O7	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(CO3)O)O)O	JWIYLOHVJDJZOQ-KAOXEZKKSA-N	No	-0.7	308.09	0
72941847	UNII-9XR67OMZ0J			C16H22O14	C(C(C=O)OC(C=O)OCC(C=O)OC(C=O)OC(CO)(C=O)OC(CO)C=O)O	KDMJJWMGEVWNLB-OSLXHZNNSA-N	No	-5.1	438.101	0
223368	equilin	"C14392;D04041"		C18H20O2	CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O	WKRLQDKEXYKHJB-HFTRVMKXSA-N	No	2.9	268.146	0
168708	Equilin sulfate			C18H20O5S	CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)C1CCC2=O	YJBYRYVLFAUXBJ-HFTRVMKXSA-N	No	2.3	348.103	0
444865	EQUILENIN	C14303		C18H18O2	CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)O	PDRGHUMCVRDZLQ-WMZOPIPTSA-N	No	3.5	266.131	0
3032407	17-Dihydroequilenin			C18H20O2	CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)O	RYWZPRVUQHMJFF-BZSNNMDCSA-N	No	3.8	268.146	0
11954027	17beta-Dihydroequilin	C14485		C18H22O2	CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2O	NLLMJANWPUQQTA-UBDQQSCGSA-N	No	3.2	270.162	0
9547222	17alpha-Dihydroequilin			C18H22O2	CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2O	NLLMJANWPUQQTA-SPUZQDLCSA-N	No	3.2	270.162	0
122130	145084-28-2			C32H28N4O3	CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)C5=CC=CC=C5C	YCXFHPUBGMMWJQ-PMERELPUSA-N	No	5.6	516.216	0
2230	arecoline	C10129	HMDB0030353	C8H13NO2	CN1CCC=C(C1)C(=O)OC	HJJPJSXJAXAIPN-UHFFFAOYSA-N	No	0.3	155.095	0
10355	Arecaidine	C10128	HMDB0030352	C7H11NO2	CN1CCC=C(C1)C(=O)O	DNJFTXKSFAMXQF-UHFFFAOYSA-N	No	-2.3	141.079	0
123786	proctolin			C30H48N8O8	CC(C)CC(C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCN=C(N)N)N	KKUPPLMEDQDAJX-UEHMALFGSA-N	No	-4.5	648.36	0
101658264	Leucomyosuppressin			C59H84N16O15	CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C4CCC(=O)N4	RFZUUYLDHNDZQI-DRGUFCNYSA-N	No	-0.4	1256.63	0
4581	octopamine			C8H11NO2	C1=CC(=CC=C1C(CN)O)O	QHGUCRYDKWKLMG-UHFFFAOYSA-N	No	-1.1	153.079	0
65559	3,3'-Diiodothyronine			C15H13I2NO4	C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I	CPCJBZABTUOGNM-UHFFFAOYSA-N	No	1.1	524.893	0
5860	Atropine methyl nitrate			C18H26N2O6	C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[N+](=O)([O-])[O-]	NEDVJZNVOSNSHF-UHFFFAOYSA-N	Yes	NA	366.179	0
5281104	Paricalcitol	"C08127;D00930"	HMDB0015046	C27H44O3	CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C	BPKAHTKRCLCHEA-UBFJEZKGSA-N	No	5	416.329	0
23664718	Picloram-potassium			C6H2Cl3KN2O2	C1(=C(C(=NC(=C1Cl)Cl)C(=O)[O-])Cl)N.[K+]	ZRHANBBTXQZFSP-UHFFFAOYSA-M	Yes	NA	277.882	0
124201507	Vasectrin II			C132H224N44O40	CC(C)CC(C(=O)NC(C(C)C)C(=O)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=CN=CN2)N	DSLZJTNJHMUOTH-UNGPUTHSSA-N	No	-12.1	3066.688	0
688272	Levosulpiride	D07312		C15H23N3O4S	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC	BGRJTUBHPOOWDU-NSHDSACASA-N	No	0.6	341.141	0
131231	Mdl-73404			C25H37NO5S	CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(C(=C2CCC(OC2=C1C)(C)CC[N+](C)(C)C)C)O	OCKUZZXXLQTSON-UHFFFAOYSA-N	Yes	NA	463.239	0
67273	135-61-5			C18H15NO2	CC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C=C2O	FBLAHUMENIHUGG-UHFFFAOYSA-N	No	4.6	277.11	0
160247	35245-26-2			C20H16ClNO3	CC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C=C2OC(=O)CCl	FMVKYSCWHDVMGO-UHFFFAOYSA-N	No	4.7	353.082	0
518964	chloroacetate			C2H2ClO2-	C(C(=O)[O-])Cl	FOCAUTSVDIKZOP-UHFFFAOYSA-M	No	1.1	92.974	-1
6488	CARBROMAL	D02619		C7H13BrN2O2	CCC(CC)(C(=O)NC(=O)N)Br	OPNPQXLQERQBBV-UHFFFAOYSA-N	No	1.5	236.016	0
16132435	Iberiotoxin			C179H274N50O55S7	CC(C)CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)O)CCCCN)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CCC(=O)O)CCCCN)CO)C(C)C)CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6CCC(=O)N6)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC7CSSCC(NC(=O)C(NC7=O)CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)NC(CCC(=O)N)C(=O)O)CCCCN)CCCNC(=N)N)CC(=O)O)C(C)C)CC9=CC=CC=C9	VDNVVLOBNHIMQA-UHFFFAOYSA-N	No	-22	4228.826	0
5147	salicylamide	D01811	HMDB0015687	C7H7NO2	C1=CC=C(C(=C1)C(=O)N)O	SKZKKFZAGNVIMN-UHFFFAOYSA-N	No	1.3	137.048	0
6439681	(14C)-Deoxyglucose			C6H12O5	C(C(C(C(C=CO)O)O)O)O	MYGCFWRBKKQKCG-GBWOLBBFSA-N	No	-2.4	164.068	0
9884487	QX-314			C16H27BrN2O	CC[N+](CC)(CC)CC(=O)NC1=C(C=CC=C1C)C.[Br-]	DLHMKHREUTXMCH-UHFFFAOYSA-N	Yes	NA	342.131	0
217125	4-Hydroxy-benzamidine			C7H8N2O	C1=CC(=CC=C1C(=N)N)O	YYXYBWIDIWTCGS-UHFFFAOYSA-N	No	0.4	136.064	0
74222	2-Isothiocyanatonaphthalene			C11H7NS	C1=CC=C2C=C(C=CC2=C1)N=C=S	RTMXPNYHPHIDHX-UHFFFAOYSA-N	No	4.3	185.03	0
16760425	FLUVASTATIN SODIUM			C24H25FNNaO4	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]	ZGGHKIMDNBDHJB-CALJPSDSSA-M	Yes	NA	433.167	0
72402	9-Aminocamptothecin	C16822		C20H17N3O4	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC=C(C5=C4)N)O	FUXVKZWTXQUGMW-FQEVSTJZSA-N	No	0.3	363.122	0
49939	1-Octanesulfonic acid			C8H18O3S	CCCCCCCCS(=O)(=O)O	WLGDAKIJYPIYLR-UHFFFAOYSA-N	No	2.5	194.098	0
16130488	Cecropin B			C176H302N52O41S	CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NCC(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCCN)N	YIQHNFUJWYYSEC-MQAAYMCRSA-N	No	-8.4	3833.29	0
5897	2-Acetamidofluorene	C02778		C15H13NO	CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2	CZIHNRWJTSTCEX-UHFFFAOYSA-N	No	3.3	223.1	0
1272788	4-Aminostilbene			C14H13N	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)N	VFPLSXYJYAKZCT-VOTSOKGWSA-N	No	3.8	195.105	0
786655	4-Acetylaminostilbene			C16H15NO	CC(=O)NC1=CC=C(C=C1)C=CC2=CC=CC=C2	XWVCGVPSPHTRHE-BQYQJAHWSA-N	No	3.6	237.115	0
11831	2-Nitrofluorene	C10923		C13H9NO2	C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]	XFOHWECQTFIEIX-UHFFFAOYSA-N	No	3.7	211.063	0
639659	4-Nitrostilbene	C14662		C14H11NO2	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)[N+](=O)[O-]	ZISCOWXWCHUSMH-VOTSOKGWSA-N	No	4.5	225.079	0
393472	NSC695405			C26H46O7	CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC2=CC(OC2=O)C)O)O)O)O	CTUPPWQYDNGORK-UHFFFAOYSA-N	No	3.9	470.324	0
129627923	hexose monophosphate			C6H9O10P	C(C1C(C2(C3(C(O1)(OP(=O)(O2)O3)O)O)O)O)O	BKZSBXIPCZNKCN-UHFFFAOYSA-N	No	-4	271.993	0
90488858	Margatoxin			C178H286N52O50S7	CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC1CSSCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(CSSCC(NC(=O)C(NC3=O)CCCCN)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)N7CCCC7C(=O)NC(CC8=CNC=N8)C(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2)CCCCN)C)C)CO)CCC(=O)N)CC9=CC=CC=C9)CCC(=O)N)C)CCCCN)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC1=O)C(C)O)CO)CCCCN)CCC(=O)N)CCCCN)CC(=O)N)CCSC)NC(=O)C(C(C)O)N	OVJBOPBBHWOWJI-UHFFFAOYSA-N	No	-14.9	4176.951	0
60701	Elgodipine			C29H33FN2O6	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=C3C(=CC=C2)OCO3)C(=O)OCCN(C)CC4=CC=C(C=C4)F	ZGRIPYHIFXGCHR-UHFFFAOYSA-N	No	4.8	524.232	0
1989	acetohexamide	"C06806;D00219"	HMDB0014558	C15H20N2O4S	CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2	VGZSUPCWNCWDAN-UHFFFAOYSA-N	No	2.4	324.114	0
124997	S-2251			C23H38N6O5	CCC(C)C(C(=O)NC(CCCCN)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(C(C)C)N	GQAAGJRJCUHPEZ-GLKKMWKASA-N	No	2	478.29	0
103535	Chymostatin			C31H41N7O6	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O	MRXDGVXSWIXTQL-UHFFFAOYSA-N	No	1.8	607.312	0
572999	Carbophenoxon sulfoxide			C11H16ClO4PS2	CCOP(=O)(OCC)SCS(=O)C1=CC=C(C=C1)Cl	XQKGIZXBDUMZBY-UHFFFAOYSA-N	No	3.8	341.992	0
10422576	o6-benzyl-8-oxoguanine			C12H11N5O2	C1=CC=C(C=C1)COC2=NC(=NC3=C2NC(=O)N3)N	VPMJBCMAJPZWIC-UHFFFAOYSA-N	No	0.6	257.091	0
129630579	Thiostatin			C8H17NO2S	CC(C)CC(C(CC(=O)S)O)N	VQLRGRRXGZBIBG-BQBZGAKWSA-N	No	0.4	191.098	0
5497152	lysophosphatidic acid		HMDB0007855	C21H41O7P	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O	WRGQSWVCFNIUNZ-KTKRTIGZSA-N	No	5.2	436.259	0
548230	n-Octylglucoside			C14H28O6	CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O	HEGSGKPQLMEBJL-UHFFFAOYSA-N	No	1.4	292.189	0
16210998	Sodium phosphotungstate			Na3O40PW12	[O-]P(=O)([O-])[O-].O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.O=[W](=O)=O.[Na+].[Na+].[Na+]	JBCCVVLECRSHNJ-UHFFFAOYSA-K	Yes	NA	2945.152	0
15426	Empimin OT			C20H38O7S	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O	OXLXSOPFNVKUMU-UHFFFAOYSA-N	No	5.7	422.234	0
23673837	Docusate sodium	D00305		C20H37NaO7S	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]	APSBXTVYXVQYAB-UHFFFAOYSA-M	Yes	NA	444.216	0
21226407	sulfosuccinate			C4H4O7S-2	C(C(C(=O)[O-])S(=O)(=O)O)C(=O)[O-]	ULUAUXLGCMPNKK-UHFFFAOYSA-L	No	-0.5	195.968	-2
24436	SODIUM SULFATE	"C13199;D01732"		Na2O4S	[O-]S(=O)(=O)[O-].[Na+].[Na+]	PMZURENOXWZQFD-UHFFFAOYSA-L	Yes	NA	141.931	0
9257	1H-1,2,4-Triazole			C2H3N3	C1=NC=NN1	NSPMIYGKQJPBQR-UHFFFAOYSA-N	No	-0.6	69.033	0
2351	bepridil	"C06847;D07520"	HMDB0015374	C24H34N2O	CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3	UIEATEWHFDRYRU-UHFFFAOYSA-N	No	5.3	366.267	0
3830	kinetin	C08272	HMDB0012245	C10H9N5O	C1=COC(=C1)CNC2=NC=NC3=C2NC=N3	QANMHLXAZMSUEX-UHFFFAOYSA-N	No	1	215.081	0
299927	Z-Gly-Leu-Phe-CMK			C26H32ClN3O5	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)CCl)NC(=O)CNC(=O)OCC2=CC=CC=C2	BRGPJZPHCVTNNI-UHFFFAOYSA-N	No	4.2	501.203	0
3623	HOMATROPINE			C16H21NO3	CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O	ZTVIKZXZYLEVOL-UHFFFAOYSA-N	No	1.9	275.152	0
4195	midodrine	"C07890;D08220"	HMDB0014356	C12H18N2O4	COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O	PTKSEFOSCHHMPD-UHFFFAOYSA-N	No	-0.6	254.127	0
6138	2644-64-6			C40H80NO8P	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	KILNVBDSWZSGLL-UHFFFAOYSA-N	No	13.5	733.562	0
133224	14,15-Dihydroxy-5,8,11-eicosatrienoic acid			C20H34O4	CCCCCC(C(CC=CCC=CCC=CCCCC(=O)O)O)O	SYAWGTIVOGUZMM-UHFFFAOYSA-N	No	4.3	338.246	0
24434	POTASSIUM NITRATE	"C13557;D02051"		KNO3	[N+](=O)([O-])[O-].[K+]	FGIUAXJPYTZDNR-UHFFFAOYSA-N	Yes	NA	100.952	0
54679073	L-Ascorbic acid 2-phosphate			C6H9O9P	C(C(C1C(=C(C(=O)O1)OP(=O)(O)O)O)O)O	MIJPAVRNWPDMOR-ZAFYKAAXSA-N	No	-2.9	255.998	0
3037456	Sdz 216-525			C25H28N4O5S	COC(=O)C1=CC2=C(N1)C=CC=C2N3CCN(CC3)CCCCN4C(=O)C5=CC=CC=C5S4(=O)=O	LPPRLWFUMJHAKF-UHFFFAOYSA-N	No	3.2	496.178	0
107730	6-Fluoro-L-dopa			C9H10FNO4	C1=C(C(=CC(=C1O)O)F)CC(C(=O)O)N	PAXWQORCRCBOCU-LURJTMIESA-N	No	-2	215.059	0
5282415	dinoprost tromethamine	"C12786;D01352"		C24H45NO8	CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O.C(C(CO)(CO)N)O	IYGXEHDCSOYNKY-RZHHZEQLSA-N	Yes	NA	475.315	0
18105	2976-74-1			C8H6Cl2O3	C1=CC(=C(C(=C1)Cl)Cl)OCC(=O)O	RBJIGQRZLITQJG-UHFFFAOYSA-N	No	2.5	219.969	0
47318	Oltipraz		HMDB0041967	C8H6N2S3	CC1=C(SSC1=S)C2=NC=CN=C2	CKNAQFVBEHDJQV-UHFFFAOYSA-N	No	1.1	225.969	0
71312368	Moxidectin			C37H53NO8	CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C	YZBLFMPOMVTDJY-RWJZGKSFSA-N	No	4.3	639.377	0
9915886	Thiocolchicoside	D07276		C27H33NO10S	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O	LEQAKWQJCITZNK-AXHKHJLKSA-N	No	-0.4	563.183	0
84076	3-Demethylthiocolchicine			C21H23NO5S	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O	PKYOHQGXPPVIGD-HNNXBMFYSA-N	No	1.4	401.13	0
65679	Droxicam	D07267		C16H11N3O5S	CN1C2=C(C3=CC=CC=C3S1(=O)=O)OC(=O)N(C2=O)C4=CC=CC=N4	OEHFRZLKGRKFAS-UHFFFAOYSA-N	No	1.2	357.042	0
65935	Moguisteine			C16H21NO5S	CCOC(=O)CC(=O)N1CCSC1COC2=CC=CC=C2OC	WSYVIAQNTFPTBI-UHFFFAOYSA-N	No	2.3	339.114	0
12512	tert-Butyl ethyl ether			C6H14O	CCOC(C)(C)C	NUMQCACRALPSHD-UHFFFAOYSA-N	No	1.4	102.104	0
6410758	CEFATRIZINE	D02406		C18H18N6O5S2	C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4	UOCJDOLVGGIYIQ-PBFPGSCMSA-N	No	-2.3	462.078	0
61247	tert-Amyl methyl ether			C6H14O	CCC(C)(C)OC	HVZJRWJGKQPSFL-UHFFFAOYSA-N	No	1.6	102.104	0
3806	juglone	C03840	HMDB0030773	C10H6O3	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O	KQPYUDDGWXQXHS-UHFFFAOYSA-N	No	1.9	174.032	0
14917	HYDROFLUORIC ACID	C16487		FH	F	KRHYYFGTRYWZRS-UHFFFAOYSA-N	No	0.6	20.006	0
5284569	HYDROCODONE	"C08024;D08045"	HMDB0015091	C18H21NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4	LLPOLZWFYMWNKH-CMKMFDCUSA-N	No	2.2	299.152	0
99462	14152-97-7			C15H19NO9S	CC(=O)OCC1C(C(C(C(O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C	WOWNQYXIQWQJRJ-UXXRCYHCSA-N	No	1.2	389.078	0
644022	11-Hydroxytetrahydrocannabinol		HMDB0062581	C21H30O3	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)CO)C(=C1)O	YCBKSSAWEUDACY-IAGOWNOFSA-N	No	5.7	330.219	0
107885	Thc-11-oic acid		HMDB0062770	C21H28O4	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C(=O)O)C(=C1)O	YOVRGSHRZRJTLZ-UHFFFAOYSA-N	No	6.3	344.199	0
5469	TIARAMIDE	D08592		C15H18ClN3O3S	C1CN(CCN1CCO)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O	HTJXMOGUGMSZOG-UHFFFAOYSA-N	No	1	355.076	0
37482	26108-40-7		HMDB0060906	C21H30O3	CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)CO)C(=C1)O	YCBKSSAWEUDACY-UHFFFAOYSA-N	No	5.7	330.219	0
14633221	Metabolite A			C41H62O15	CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)(C)C(=O)O	GLNQEXNECWHYBL-BJPYPRAXSA-N	No	2.3	794.409	0
5462507	6-Acetylmorphine	C11781		C19H21NO4	CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C	JJGYGPZNTOPXGV-SSTWWWIQSA-N	No	1.3	327.147	0
101709	Anhydroecgonine			C9H13NO2	CN1C2CCC1C(=CC2)C(=O)O	HZGRVVUQEIBCMS-UHFFFAOYSA-N	No	-1.5	167.095	0
119478	Methylecgonidine			C10H15NO2	CN1C2CCC1C(=CC2)C(=O)OC	MPSNEAHFGOEKBI-VXNVDRBHSA-N	No	1.1	181.11	0
9844225	Heroin hydrochloride	D07810		C21H24ClNO5	CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C.Cl	FZJYQGFGNHGSFX-PVQKIFDLSA-N	Yes	NA	405.134	0
9898815	tert-Butyldimethylsilane			C6H15Si	CC(C)(C)[Si](C)C	ILMRJRBKQSSXGY-UHFFFAOYSA-N	No	NA	115.094	0
89657	Norclobazam		HMDB0060970	C15H11ClN2O2	C1C(=O)NC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3	RRTVVRIFVKKTJK-UHFFFAOYSA-N	No	1.9	286.051	0
520217	Desmethylflunitrazepam			C15H10FN3O3	C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3F	KNGIGRDYBQPXKQ-UHFFFAOYSA-N	No	2.1	299.071	0
124449	4-Hydroxymidazolam		HMDB0061090	C18H13ClFN3O	CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4F	ZYISITHKPKHPKG-UHFFFAOYSA-N	No	3.4	341.073	0
4890	prazepam	"C07366;D00470"	HMDB0015527	C19H17ClN2O	C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4	MWQCHHACWWAQLJ-UHFFFAOYSA-N	No	3.6	324.103	0
526453	3-hydroxy-prazepam			C18H15ClN2O2	C1CC1N2C3=C(C=C(C=C3)Cl)C(=NC(C2=O)O)C4=CC=CC=C4	FSBZZQYOKRMUSO-UHFFFAOYSA-N	No	2.7	326.082	0
3033860	LOPRAZOLAM	D07326		C23H21ClN6O3	CN1CCN(CC1)C=C2C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5Cl	UTEFBSAVJNEPTR-RGEXLXHISA-N	No	2.9	464.136	0
4617	oxazolam	D01278		C18H17ClN2O2	CC1CN2CC(=O)NC3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl	VCCZBYPHZRWKFY-UHFFFAOYSA-N	No	3	328.098	0
13756	Demoxepam	D02600		C15H11ClN2O2	C1C(=O)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl	PSADRZMLSXCSAS-UHFFFAOYSA-N	No	2.3	286.051	0
37632	ADINAZOLAM	D02770	HMDB0014686	C19H18ClN5	CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4	GJSLOMWRLALDCT-UHFFFAOYSA-N	No	1.6	351.125	0
24397	UNII-F7P2N4H0H2			C15H12ClN3O	C1C(=N)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl	IRKXPJJKXBMOMW-UHFFFAOYSA-N	No	2.3	285.067	0
135412795	Bentazepam	D03083		C17H16N2OS	C1CCC2=C(C1)C3=C(S2)NC(=O)CN=C3C4=CC=CC=C4	AIZFEOPQVZBNGH-UHFFFAOYSA-N	No	3.7	296.098	0
4177	mexazolam	D01316		C18H16Cl2N2O2	CC1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl	ANUCDXCTICZJRH-UHFFFAOYSA-N	No	3.7	362.059	0
92294	7-Aminoflunitrazepam		HMDB0041818	C16H14FN3O	CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F	LTCDLGUFORGHGY-UHFFFAOYSA-N	No	1.3	283.112	0
4999	quazepam	"C07336;D00457"	HMDB0015528	C17H11ClF4N2S	C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F	IKMPWMZBZSAONZ-UHFFFAOYSA-N	No	4	386.027	0
4041	medazepam	D01292		C16H15ClN2	CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	YLCXGBZIZBEVPZ-UHFFFAOYSA-N	No	4.4	270.092	0
65555	Tetrahydrodeoxycortisol	C14594	HMDB0005972	C21H34O4	CC12CCC(CC1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C)O	UPTAPIKFKZGAGM-FAIYVORSSA-N	No	3.6	350.246	0
1892	ETOFYLLINE	D07933		C9H12N4O3	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO	NWPRCRWQMGIBOT-UHFFFAOYSA-N	No	-1.2	224.091	0
41109	Etofylline clofibrate	D06102		C19H21ClN4O5	CC(C)(C(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl	KYAKGJDISSNVPZ-UHFFFAOYSA-N	No	2.3	420.12	0
7026	90-72-2			C15H27N3O	CN(C)CC1=CC(=C(C(=C1)CN(C)C)O)CN(C)C	AHDSRXYHVZECER-UHFFFAOYSA-N	No	1.1	265.215	0
21889133	isopropanol-water			C3H10O2	CC(C)O.O	XTUSEBKMEQERQV-UHFFFAOYSA-N	Yes	NA	78.068	0
2273	azosemide	D01323	HMDB0041831	C12H11ClN6O2S2	C1=CSC(=C1)CNC2=CC(=C(C=C2C3=NNN=N3)S(=O)(=O)N)Cl	HMEDEBAJARCKCT-UHFFFAOYSA-N	No	1.5	370.007	0
91536	Propranolol, L-			C16H21NO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O	AQHHHDLHHXJYJD-AWEZNQCLSA-N	No	3	259.157	0
42785	Lupex			C27H35N5O7S	CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	YFGBQHOOROIVKG-UHFFFAOYSA-N	No	-2.1	573.226	0
7237	O-XYLENE	C07212	HMDB0059851	C8H10	CC1=CC=CC=C1C	CTQNGGLPUBDAKN-UHFFFAOYSA-N	No	3.1	106.078	0
31237	DODECYLBENZENE			C18H30	CCCCCCCCCCCCC1=CC=CC=C1	KWKXNDCHNDYVRT-UHFFFAOYSA-N	No	8.8	246.235	0
11302540	5-(4-Phenoxybutoxy)psoralen			C21H18O5	C1=CC=C(C=C1)OCCCCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4	KINMYBBFQRSVLL-UHFFFAOYSA-N	No	4.7	350.115	0
3475	gliclazide	D01599	HMDB0015252	C15H21N3O3S	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2	BOVGTQGAOIONJV-UHFFFAOYSA-N	No	1.5	323.13	0
162771	Trimethyl-beta-cyclodextrin			C63H112O35	COCC1C2C(C(C(O1)OC3C(OC(C(C3OC)OC)OC4C(OC(C(C4OC)OC)OC5C(OC(C(C5OC)OC)OC6C(OC(C(C6OC)OC)OC7C(OC(C(C7OC)OC)OC8C(OC(O2)C(C8OC)OC)COC)COC)COC)COC)COC)COC)OC)OC	DSDAICPXUXPBCC-MWDJDSKUSA-N	No	-3.7	1428.698	0
4282	DENSPM			C13H32N4	CCNCCCNCCCNCCCNCC	UMJJGDUYVQCBMC-UHFFFAOYSA-N	No	0.3	244.263	0
115037	tellurite			O3Te-2	[O-][Te](=O)[O-]	SITVSCPRJNYAGV-UHFFFAOYSA-L	No	NA	177.891	-2
45489773	5-Deoxy-D-ribose			C5H10O4	CC(C(C(C=O)O)O)O	WDRISBUVHBMJEF-MROZADKFSA-N	No	-1.3	134.058	0
62882	Propranolol hydrochloride	D00483		C16H22ClNO2	CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl	ZMRUPTIKESYGQW-UHFFFAOYSA-N	Yes	NA	295.134	0
443081	CEFPIROME			C22H22N6O5S2	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]	DKOQGJHPHLTOJR-OXQOHEQNSA-N	No	0.9	514.109	0
3000493	Talviraline			C15H20N2O3S2	CC(C)OC(=O)N1C(C(=S)NC2=C1C=C(C=C2)OC)CSC	GWKIPRVERALPRD-ZDUSSCGKSA-N	No	2.7	340.092	0
466012	Atovaquone prodrug			C27H30Cl2N2O4	CNCCN(C)C(=O)OC1=C(C(=O)C2=CC=CC=C2C1=O)C3CCC(CC3)C4=CC=C(C=C4)Cl.Cl	HWXJXZKXOANZDO-UHFFFAOYSA-N	Yes	NA	516.158	0
60021	Temafloxacin			C21H18F3N3O3	CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F	QKDHBVNJCZBTMR-UHFFFAOYSA-N	No	0.6	417.13	0
123162	Cyclopropyl			C3H5	C1C[CH]1	XIPUIGPNIDKXJU-UHFFFAOYSA-N	No	1.6	41.039	0
17748716	H3YYY0ENVA			C88H102Cl2N10O27	CC(C)CCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=CC(=CC(=C7C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C9C1=CC(=CC(=C1Cl)O)OC1=C(C=CC(=C1)C(C(=O)NC(CC1=CC=C(O3)C=C1)C(=O)N9)NC)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)NCCCN(C)C)O)Cl)CO)O)O	YBHCRKSNNGPNKG-QEQRGNDBSA-N	No	5.9	1800.629	0
23665706	SODIUM CYCLAMATE	"D02443;C19378"		C6H12NNaO3S	C1CCC(CC1)NS(=O)(=O)[O-].[Na+]	UDIPTWFVPPPURJ-UHFFFAOYSA-M	Yes	NA	201.044	0
71739	Carazolol	D07608		C18H22N2O2	CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O	BQXQGZPYHWWCEB-UHFFFAOYSA-N	No	3.6	298.168	0
61797	Sepiolite			H4Mg2O10Si3	O.O[Si](=O)[O-].O[Si](=O)[O-].[O-][Si](=O)[O-].[Mg+2].[Mg+2]	TUKQLEWOUPCTOS-UHFFFAOYSA-N	Yes	NA	295.881	0
9942228	Kaolinite			Al2O5Si	O=[Al]O[Al]=O.O=[Si]=O	HNPSIPDUKPIQMN-UHFFFAOYSA-N	Yes	NA	161.915	0
25477	Chrysotile			H4Mg3O9Si2	O.O[Si]([O-])([O-])[O-].O[Si]([O-])([O-])[O-].[Mg+2].[Mg+2].[Mg+2]	CWBIFDGMOSWLRQ-UHFFFAOYSA-N	Yes	NA	275.895	0
3111	Metamizol	D08188		C13H17N3O4S	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)O	LVWZTYCIRDMTEY-UHFFFAOYSA-N	No	0	311.094	0
129629547	urea glutamate			C6H9N3O5	C1CC(=O)ON(OC(=O)C1N)C(=O)N	IPWDRBKGZXGXRV-GSVOUGTGSA-N	No	-1.5	203.054	0
5245480	Tetrathiomolybdate			H2MoS4-2	[SH-].[SH-].S=[Mo]=S	VVRHUOPINLMZBL-UHFFFAOYSA-L	Yes	NA	227.809	-2
108041	Sepimostat			C21H19N5O2	C1CN=C(N1)NC2=CC=C(C=C2)C(=O)OC3=CC4=C(C=C3)C=C(C=C4)C(=N)N	QMRJOIUGPCVZPH-UHFFFAOYSA-N	No	2.2	373.154	0
10197612	oxadiazole			C2H2N2O	C1=CON=N1	WCPAKWJPBJAGKN-UHFFFAOYSA-N	No	-0.2	70.017	0
83814	Biocytin		HMDB0003134	C16H28N4O4S	C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)N)NC(=O)N2	BAQMYDQNMFBZNA-MNXVOIDGSA-N	No	-2.4	372.183	0
53671908	biotinyl-p-aminobenzoate			C17H21N3O4S	C1C2C(C(S1)CCCCC(=O)OC(=O)C3=CC=C(C=C3)N)NC(=O)N2	BAMKNWRZQNDMGG-YDHLFZDLSA-N	No	1.4	363.125	0
4934	propantheline	C07506	HMDB0014920	C23H30NO3+	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C	VVWYOYDLCMFIEM-UHFFFAOYSA-N	No	4.2	368.223	1
9279	PROPANTHELINE BROMIDE	D00481		C23H30BrNO3	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C.[Br-]	XLBIBBZXLMYSFF-UHFFFAOYSA-M	Yes	NA	447.141	0
14432	Eddha			C18H20N2O6	C1=CC=C(C(=C1)C(C(=O)O)NCCNC(C2=CC=CC=C2O)C(=O)O)O	PZZHMLOHNYWKIK-UHFFFAOYSA-N	No	-2.2	360.132	0
857	DL-Leucine	C16439		C6H13NO2	CC(C)CC(C(=O)O)N	ROHFNLRQFUQHCH-UHFFFAOYSA-N	No	-1.5	131.095	0
456591	Liposomal Amikacin			C22H43N5O13	C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N	LKCWBDHBTVXHDL-CAIQVSFASA-N	No	-7.9	585.286	0
5340	sulfathiazole	"C11169;D01047"	HMDB0015619	C9H9N3O2S2	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2	JNMRHUJNCSQMMB-UHFFFAOYSA-N	No	0.1	255.014	0
8482	4-Acetamidobenzenesulfonamide			C8H10N2O3S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N	PKOFBDHYTMYVGJ-UHFFFAOYSA-N	No	0	214.041	0
95946	4-(Butylamino)benzoic acid			C11H15NO2	CCCCNC1=CC=C(C=C1)C(=O)O	YCCRFDDXAVMSLM-UHFFFAOYSA-N	No	3.4	193.11	0
2799648	85126-64-3			C9H10ClNOS	CSC1=CC=CC(=C1)NC(=O)CCl	MVHJOIYPKBFDCH-UHFFFAOYSA-N	No	2.8	215.017	0
127657	Triclabendazole sulfoxide			C14H9Cl3N2O2S	CS(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl	GABQPFWIQFRJSE-UHFFFAOYSA-N	No	4.4	373.945	0
3081545	apramycin	"C01555;D02322"		C21H41N5O11	CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N)OC1OC4C(C(C(C(O4)CO)N)O)O)O	XZNUGFQTQHRASN-XQENGBIVSA-N	No	-7	539.28	0
3903	leucine enkephalin			C28H37N5O7	CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	URLZCHNOLZSCCA-UHFFFAOYSA-N	No	-2.3	555.269	0
5281912	prostaglandin A1		HMDB0002656	C20H32O4	CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O	BGKHCLZFGPIKKU-LDDQNKHRSA-N	No	4.4	336.23	0
217842	3-phenylbenzene-1,2-disulfonic Acid			C12H10O6S2	C1=CC=C(C=C1)C2=C(C(=CC=C2)S(=O)(=O)O)S(=O)(=O)O	WOWFGZLCKNNPIV-UHFFFAOYSA-N	No	1	313.992	0
115194	Desmethylmianserin			C17H18N2	C1CN2C(CN1)C3=CC=CC=C3CC4=CC=CC=C42	ZBILSSSEXRZGKS-UHFFFAOYSA-N	No	2.9	250.147	0
6838	N-NITROSODIPHENYLAMINE	C14742		C12H10N2O	C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O	UBUCNCOMADRQHX-UHFFFAOYSA-N	No	3.1	198.079	0
5287817	Cyclosporin C			C62H111N11O13	CC=CCC(C)C(C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)O)O	JTOKYIBTLUQVQV-QRVTZXGZSA-N	No	6.9	1217.836	0
54684141	Teriflunomide	D10172		C12H9F3N2O2	CC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O	UTNUDOFZCWSZMS-YFHOEESVSA-N	No	3.3	270.062	0
164252	Nnc-687			C19H20N2O4	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OCC4)O)[N+](=O)[O-]	XZPSYCOYKJRHKE-MRXNPFEDSA-N	No	3.7	340.142	0
15559658	1H-1-benzazepine			C10H9N	C1=CC=C2C(=C1)C=CC=CN2	DQFQCHIDRBIESA-UHFFFAOYSA-N	No	2.8	143.073	0
11195	ZINC FORMATE			C2H2O4Zn	C(=O)[O-].C(=O)[O-].[Zn+2]	XOBMCBQSUCOAOC-UHFFFAOYSA-L	Yes	NA	153.924	0
4915	procarbazine	"C07402;D08423"	HMDB0015299	C12H19N3O	CC(C)NC(=O)C1=CC=C(C=C1)CNNC	CPTBDICYNRMXFX-UHFFFAOYSA-N	No	0.1	221.153	0
6061	METHYLHYDRAZINE			CH6N2	CNN	HDZGCSFEDULWCS-UHFFFAOYSA-N	No	-0.9	46.053	0
135413497	Bropirimine	"C13127;D01666"		C10H8BrN3O	C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Br	CIUUIPMOFZIWIZ-UHFFFAOYSA-N	No	1.2	264.985	0
63044	dexamethasone palmitate	D01615		C38H59FO6	CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)O	WDPYZTKOEFDTCU-WDJQFAPHSA-N	No	9.8	630.43	0
440775	Uroporphyrinogen I	C05766	HMDB0002211	C40H44N4O16	C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O	QTTNOSKSLATGQB-UHFFFAOYSA-N	No	0	836.275	0
7485	4-Nitroanisole	C07555		C7H7NO3	COC1=CC=C(C=C1)[N+](=O)[O-]	BNUHAJGCKIQFGE-UHFFFAOYSA-N	No	2	153.043	0
16040217	99mTc-Methylene diphosphonate			C2H16O14P4Tc	C(P(=O)(O)O)P(=O)(O)O.C(P(=O)(O)O)P(=O)(O)O.O.O.[Tc]	TTYYIOKMZDTWON-UHFFFAOYSA-N	Yes	NA	485.856	0
3056518	H 121			C16H26ClNO2	CCC(C1=CC(=C(C=C1)OC)OC)N2CCCCC2.Cl	FZLJISHIFSWLIM-UHFFFAOYSA-N	Yes	NA	299.165	0
62984	UNII-7AJ51I17KG			C19H27BiN4O10S	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Bi+3]	XAUTYMZTJWXZHZ-UHFFFAOYSA-K	Yes	NA	712.125	0
65409	5-Bcip			C8H6BrClNO4P	C1=CC(=C(C2=C1NC=C2OP(=O)(O)O)Cl)Br	QRXMUCSWCMTJGU-UHFFFAOYSA-N	No	1.7	324.891	0
657378	N6-Cyclopentyladenosine			C15H21N5O4	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	SQMWSBKSHWARHU-SDBHATRESA-N	No	0.9	335.159	0
3294	7-Ethoxyresorufin	C13630		C14H11NO3	CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2	CRCWUBLTFGOMDD-UHFFFAOYSA-N	No	1.8	241.074	0
3082214	rac trans-4-Hydroxy Glyburide		"HMDB0060937;HMDB0060938;HMDB0061031"	C23H28ClN3O6S	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)O	IUWSGCQEWOOQDN-UHFFFAOYSA-N	No	3.7	509.139	0
29981563	cis-3-Hydroxyglyburide			C23H28ClN3O6S	COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCC(C3)O	VFBAJFAMXTVSQA-ZWKOTPCHSA-N	No	3.7	509.139	0
66021	Glyceryl diacetate		HMDB0031712	C7H12O5	CC(=O)OCC(CO)OC(=O)C	UXDDRFCJKNROTO-UHFFFAOYSA-N	No	-0.3	176.068	0
5278	PONALRESTAT	D03806		C17H12BrFN2O3	C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O	LKBFFDOJUKLQNY-UHFFFAOYSA-N	No	3.2	390.002	0
6442328	BAY-X-7195			C30H32O6S	C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)CC=CC(CCC(=O)O)SC3=CC=C(C=C3)C(=O)O	MHKAEITVUICXRN-BPGQXAFDSA-N	No	6.6	520.192	0
52940265	leukotriene-D4			C25H39N2O6S-	CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)NCC(=O)[O-])[NH3+]	YEESKJGWJFYOOK-IJHYULJSSA-M	No	2.7	495.253	-1
9543705	1,2-distearoyl-sn-glycerol		HMDB0007158	C39H76O5	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC	UHUSDOQQWJGJQS-QNGWXLTQSA-N	No	16.2	624.569	0
56842240	Omega-9 Polyunsaturates			C40H76O4	CCCCCCCCC=CCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O	ONCXFUAOAOCNRC-QZOPMXJLSA-N	Yes	NA	620.574	0
68712	Rilmenidine	"C11120;D08482"		C10H16N2O	C1CC1C(C2CC2)NC3=NCCO3	CQXADFVORZEARL-UHFFFAOYSA-N	No	1.2	180.126	0
65881	Leminoprazole	D05906		C19H23N3OS	CC(C)CN(C)C1=CC=CC=C1CS(=O)C2=NC3=CC=CC=C3N2	PSIREIZGKQBEEO-UHFFFAOYSA-N	No	4	341.156	0
5282138	cilnidipine	D01173		C27H28N2O7	CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC	KJEBULYHNRNJTE-DHZHZOJOSA-N	No	4.4	492.19	0
9965	p-TOLUENESULFONYL FLUORIDE			C7H7FO2S	CC1=CC=C(C=C1)S(=O)(=O)F	IZZYABADQVQHLC-UHFFFAOYSA-N	No	2.7	174.015	0
17607	SULFURYL FLUORIDE			F2O2S	O=S(=O)(F)F	OBTWBSRJZRCYQV-UHFFFAOYSA-N	No	0.7	101.959	0
34633	MORICIZINE	"C07743;D05077"	HMDB0014818	C22H25N3O4S	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4	FUBVWMNBEHXPSU-UHFFFAOYSA-N	No	3	427.157	0
54688261	(S)-Warfarin	C20129		C19H16O4	CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O	PJVWKTKQMONHTI-HNNXBMFYSA-N	No	2.7	308.105	0
81617	UNII-FL26NTK3EP			C12H28N8O4	C(CC(C(=O)O)N)CN=C(N)N.C(CC(C(=O)O)N)CN=C(N)N	OIXLLKLZKCBCPS-KRSQWWHXSA-N	Yes	NA	348.223	0
5284533	Chlormadinone	D07670		C21H27ClO3	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)O	VUHJZBBCZGVNDZ-TTYLFXKOSA-N	No	3	362.165	0
9324	chlormadinone acetate	"C12729;D01299"		C23H29ClO4	CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C	QMBJSIBWORFWQT-DFXBJWIESA-N	No	3.6	404.175	0
19662	BENAZOLIN	C18775		C9H6ClNO3S	C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O	HYJSGOXICXYZGS-UHFFFAOYSA-N	No	2.1	242.976	0
135412725	Spermine NONOate			C10H26N6O2	C(CCN(CCCN)[N+](=NO)[O-])CNCCCN	STVYBUMQUAJDER-PEZBUJJGSA-N	No	-0.4	262.212	0
4875	potassium iodide	"C08219;D01016"		IK	[K+].[I-]	NLKNQRATVPKPDG-UHFFFAOYSA-M	Yes	NA	165.868	0
124217	SD 170			C13H9Cl2NO3	C1=CC(=CC(=C1)O)C(=O)NC2=CC(=C(C(=C2)Cl)O)Cl	ZYIZNUYMGIICGZ-UHFFFAOYSA-N	No	3.3	296.996	0
94362	Triethylene glycol monohexyl ether			C12H26O4	CCCCCCOCCOCCOCCO	RGICCULPCWNRAB-UHFFFAOYSA-N	No	1.6	234.183	0
3598	hexachlorophene	"C08039;D00859"	HMDB0014894	C13H6Cl6O2	C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl	ACGUYXCXAPNIKK-UHFFFAOYSA-N	No	7.5	405.847	0
8566	Meglumine diatrizoate	D02015		C18H26I3N3O9	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I.CNCC(C(C(C(CO)O)O)O)O	MIKKOBKEXMRYFQ-WZTVWXICSA-N	Yes	NA	808.88	0
104805	7789-77-7	D00937		CaH5O6P	O.O.OP(=O)([O-])[O-].[Ca+2]	XAAHAAMILDNBPS-UHFFFAOYSA-L	Yes	NA	171.945	0
62891	Halofuginone			C16H17BrClN3O3	C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O	LVASCWIMLIKXLA-YSSOQSIOSA-N	No	1.4	413.014	0
643976	flavin mononucleotide	C00061	HMDB0001520	C17H21N4O9P	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O	FVTCRASFADXXNN-SCRDCRAPSA-N	No	-2.6	456.105	0
15139	Fluanisone	D02621		C21H25FN2O2	COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F	IRYFCWPNDIUQOW-UHFFFAOYSA-N	No	3.6	356.19	0
71449	Netobimin	D05149		C14H20N4O7S2	CCCSC1=CC(=C(C=C1)[N+](=O)[O-])NC(=NCCS(=O)(=O)O)NC(=O)OC	WCBVUETZRWGIJQ-UHFFFAOYSA-N	No	1.9	420.077	0
3334	fenbendazole	"D04140;C21876"	HMDB0029745	C15H13N3O2S	COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3	HDDSHPAODJUKPD-UHFFFAOYSA-N	No	3.6	299.073	0
3957	loratadine	D00364	HMDB0005000	C22H23ClN2O2	CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1	JCCNYMKQOSZNPW-UHFFFAOYSA-N	No	5.2	382.145	0
124087	Desloratadine	D03693	HMDB0015102	C19H19ClN2	C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4	JAUOIFJMECXRGI-UHFFFAOYSA-N	No	4.5	310.124	0
3081383	glutaryl-CoA	C00527		C26H42N7O19P3S	CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O)O	SYKWLIJQEHRDNH-CKRMAKSASA-N	No	-5.8	881.147	0
5935	55-86-7	D04872		C5H12Cl3N	CN(CCCl)CCCl.Cl	QZIQJVCYUQZDIR-UHFFFAOYSA-N	Yes	NA	191.004	0
132000	136831-51-1			C8H10IN3O	C1=CC(=NC=C1I)C(=O)NCCN	SKKPLCGKYCICPR-UHFFFAOYSA-N	No	0.2	290.987	0
1201549	benztropine	"C06846;D07511"	HMDB0014390	C21H25NO	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	GIJXKZJWITVLHI-YOFSQIOKSA-N	No	4.5	307.194	0
12210218	thieno[3,2-b]pyridine			C7H5NS	C1=CC2=C(C=CS2)N=C1	DBDCNCCRPKTRSD-UHFFFAOYSA-N	No	2	135.014	0
121990	2-MeSADP			C11H17N5O10P2S	CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O	WLMZTKAZJUWXCB-KQYNXXCUSA-N	No	-3.8	473.017	0
3048094	IN 217			C24H29Br2N3	CC1=[N+](C=CC2=C1NC3=CC=CC=C23)CCC[N+](C)(C)CC4=CC=CC=C4.[Br-].[Br-]	PTDGWYJBSCQGJI-UHFFFAOYSA-M	Yes	NA	519.071	0
54022546	formyl-norleucyl-phenylalanine			C16H22N2O4	CCCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC=O	KZXXKFJUVQKDGZ-KBPBESRZSA-N	No	1.5	306.158	0
9548815	hematin			C34H34FeN4O5	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)C=C)C=C.O.[Fe+2]	CODDGSIFXYHHJO-UHFFFAOYSA-L	Yes	NA	634.188	0
5284506	6203-18-5			C11H13NO	CN(C)C1=CC=C(C=C1)C=CC=O	RUKJCCIJLIMGEP-ONEGZZNKSA-N	No	2.3	175.1	0
54119736	dimethylaminocinnamaldehyde			C11H13NO	CN(C)C(=CC1=CC=CC=C1)C=O	WZSDWSACAGBYQU-UHFFFAOYSA-N	No	2.1	175.1	0
6335371	Octadecylsilane			C18H37Si	CCCCCCCCCCCCCCCCCC[Si]	FUESFIVIIFEDFI-UHFFFAOYSA-N	No	NA	281.266	0
64599	AMPPD			C18H23O7P	COC1(C2(C3CC4CC(C3)CC2C4)OO1)C5=CC(=CC=C5)OP(=O)(O)O	XYIPYISRNJUPBA-UHFFFAOYSA-N	No	1.7	382.118	0
22295359	furostanol			C27H46O2	CC1C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCCC5)C)C)CCC(C)CO	VTDHWTKIIMFVPT-QWIGTTJDSA-N	No	8	402.35	0
172146	OCTADECENOIC ACID			C18H34O2	CCCCCCCCCCCCCCCC=CC(=O)O	LKOVPWSSZFDYPG-UHFFFAOYSA-N	No	8.1	282.256	0
20587905	sodium cyanoborohydride			CBNNa	[B-]C#N.[Na+]	BEOOHQFXGBMRKU-UHFFFAOYSA-N	Yes	NA	60.002	0
128664	TA-7552			C25H26O10	COC1=C(C=C(C=C1)C2=C(C(=C(C3=CC(=C(C(=C32)OC)OC)OC)O)C(=O)OC)C(=O)OC)OC	DTCYXOLBEPGOHV-UHFFFAOYSA-N	No	4.6	486.153	0
13218777	Hexythiazox	C18467		C17H21ClN2O2S	CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl	XGWIJUOSCAQSSV-XHDPSFHLSA-N	No	4.5	352.101	0
135455579	Prodigiosin			C20H25N3O	CCCCCC1=C(NC(=C1)C=C2C(=CC(=N2)C3=CC=CN3)OC)C	SHUNBVWMKSXXOM-UNOMPAQXSA-N	No	4.5	323.2	0
135433360	Undecylprodiginine	C12023		C25H35N3O	CCCCCCCCCCCC1=CC=C(N1)C=C2C(=CC(=N2)C3=CC=CN3)OC	HIYSWASSDOXZLC-HKOYGPOVSA-N	No	7.2	393.278	0
102123565	Peptide C			C70H125N21O16	CCC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)N	BMZPCQIYDBSXIB-YOSJJDSPSA-N	No	-3.6	1515.961	0
4382	epinine	C07453	HMDB0032020	C9H13NO2	CNCCC1=CC(=C(C=C1)O)O	NGKZFDYBISXGGS-UHFFFAOYSA-N	No	-0.5	167.095	0
7913	Biuret	C06555		C2H5N3O2	C(=O)(N)NC(=O)N	OHJMTUPIZMNBFR-UHFFFAOYSA-N	No	-0.7	103.038	0
41022	Flecainide acetate	D00638		C19H24F6N2O5	CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F	RKXNZRPQSOPPRN-UHFFFAOYSA-N	Yes	NA	474.159	0
65552	Tetrac			C14H8I4O4	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O	PPJYSSNKSXAVDB-UHFFFAOYSA-N	No	5.2	747.66	0
71300770	Human relaxin			C285H467N81O75S7	CCC(C)C1C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C(C)CC)CCC(=O)N)C)CCCNC(=N)N)C(C)C)CC(C)C)CCC(=O)O)CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCCN)N)C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2)C(C)CC)CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C7CCCN7C(=O)C(CCCNC(=N)N)N)C(C)O)CCCCN)CCCNC(=N)N)CO)CC(C)C)C)CCCCN)CC8=CC=C(C=C8)O)C(=O)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC9=CNC1=CC=CC=C19)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O	BJRCFZKVYNDCJE-WBSNEMHCSA-N	No	-20.3	6451.336	0
164533	alpha-ketoglutarate			C5H4O5-2	C(CC(=O)[O-])C(=O)C(=O)[O-]	KPGXRSRHYNQIFN-UHFFFAOYSA-L	No	0.4	144.006	-2
160313	Cu-Pupy			C16H18ClCuN4O4+	C1=CC=NC(=C1)C=NCCCCN=CC2=CC=CC=N2.[O-]Cl(=O)(=O)=O.[Cu+2]	AQQUYLFVOLEKCP-UHFFFAOYSA-M	Yes	NA	428.031	1
5359421	Dihydromorphine	C11782	"HMDB0060548;HMDB0060929"	C17H21NO3	CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O	IJVCSMSMFSCRME-KBQPJGBKSA-N	No	1.8	287.152	0
10016922	Nordihydrocodeine		HMDB0041956	C17H21NO3	COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(CC5)O)C=C1	IKGNKASQBMZRJL-YGJOGQJWSA-N	No	1.7	287.152	0
6929	88-26-6		HMDB0032048	C15H24O2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO	HNURKXXMYARGAY-UHFFFAOYSA-N	No	4	236.178	0
53462	76180-96-6	C19180	HMDB0029706	C11H10N4	CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N	ARZWATDYIYAUTA-UHFFFAOYSA-N	No	1.5	198.091	0
36284	4-Ipomeanol		HMDB0030472	C9H12O3	CC(CCC(=O)C1=COC=C1)O	RJYQLMILDVERHH-UHFFFAOYSA-N	No	0.8	168.079	0
7276	Styrene oxide	C02083	HMDB0062765	C8H8O	C1C(O1)C2=CC=CC=C2	AWMVMTVKBNGEAK-UHFFFAOYSA-N	No	1.6	120.058	0
15731	2,2'-BIPHENOL	C03209		C12H10O2	C1=CC=C(C(=C1)C2=CC=CC=C2O)O	IMHDGJOMLMDPJN-UHFFFAOYSA-N	No	3	186.068	0
7112	4,4'-Dihydroxybiphenyl	C14297		C12H10O2	C1=CC(=CC=C1C2=CC=C(C=C2)O)O	VCCBEIPGXKNHFW-UHFFFAOYSA-N	No	3.6	186.068	0
10310	Diphenoquinone			C12H8O2	C1=CC(=O)C=CC1=C2C=CC(=O)C=C2	DDTHMESPCBONDT-UHFFFAOYSA-N	No	1.2	184.052	0
5333	sulfanilamide	"C07458;D08543"	HMDB0014404	C6H8N2O2S	C1=CC(=CC=C1N)S(=O)(=O)N	FDDDEECHVMSUSB-UHFFFAOYSA-N	No	-0.6	172.031	0
8563	131-27-1			C10H9NO6S2	C1=CC2=C(C=C(C=C2C(=C1)S(=O)(=O)O)N)S(=O)(=O)O	MTJGVAJYTOXFJH-UHFFFAOYSA-N	No	0	302.987	0
7814	p-Phenylenediamine	C19499		C6H8N2	C1=CC(=CC=C1N)N	CBCKQZAAMUWICA-UHFFFAOYSA-N	No	-0.3	108.069	0
21528631	acetaldehyde acrolein			C5H8O2	CC=O.C=CC=O	XRFHFXGMOPQHHT-UHFFFAOYSA-N	Yes	NA	100.052	0
107952	Betaxolol hydrochloride	D00598		C18H30ClNO3	CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O.Cl	CHDPSNLJFOQTRK-UHFFFAOYSA-N	Yes	NA	343.191	0
5877	Methylprednisolone acetate	"C08179;D00979"		C24H32O6	CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O	PLBHSZGDDKCEHR-LFYFAGGJSA-N	No	2.7	416.22	0
62219	Aid Plus ML 50D			H8Mg2O10Si3+4	O.O[Si](=O)O.O[Si](=O)O.O[Si](=O)O.[Mg+2].[Mg+2]	BLEOOKKKXXCAMP-UHFFFAOYSA-N	Yes	NA	299.913	4
60662	Mibefradil dihydrochloride	D05024		C29H40Cl2FN3O3	CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F.Cl.Cl	MTJLQTFHJIHXIX-GDUXWEAWSA-N	Yes	NA	567.243	0
5702541	H-89 DIHYDROCHLORIDE			C20H22BrCl2N3O2S	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br.Cl.Cl	GELOGQJVGPIKAM-WTVBWJGASA-N	Yes	NA	516.999	0
1221	ampa	C13672		C7H10N2O4	CC1=C(C(=O)NO1)CC(C(=O)O)N	UUDAMDVQRQNNHZ-UHFFFAOYSA-N	No	-3.2	186.064	0
20662	2-Cyanoethylene oxide			C3H3NO	C1C(O1)C#N	RSHIVZARDAPEDE-UHFFFAOYSA-N	No	-0.3	69.021	0
9812916	BOX A		HMDB0004146	C9H10N2O2	CC1=C(C(=CC(=O)N)NC1=O)C=C	OUFUEOCARHOWCD-DAXSKMNVSA-N	No	-0.5	178.074	0
32876	MCPA-thioethyl	C18741		C11H13ClO2S	CCSC(=O)COC1=C(C=C(C=C1)Cl)C	AZFKQCNGMSSWDS-UHFFFAOYSA-N	No	3.7	244.032	0
6505336	Tei-3313			C23H30O5S	CSC1=CC(C(=CC=CC(CCCO)O)C1=O)(CCCCOC2=CC=CC=C2)O	TTYCPWCOWCUKKS-MUBRZRMLSA-N	No	3	418.181	0
93356	"decanoic acid; glycerol; octanoic acid"			C21H44O7	CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O	STORWMDPIHOSMF-UHFFFAOYSA-N	Yes	NA	408.309	0
20243	Cyanoketone			C23H33NO2	CC1(C2=CCC3C4CCC(C4(CCC3C2(CC(C1=O)C#N)C)C)(C)O)C	GTBRTGPZZALPNS-MXHVRSFHSA-N	No	4.1	355.251	0
11966308	metasilicate			O10Si3-8	[O-][Si]([O-])([O-])O[Si]([O-])([O-])O[Si]([O-])([O-])[O-]	FFQBWYTWHOTQFS-UHFFFAOYSA-N	No	NA	243.88	-8
24529	NITROUS ACID	C00088	HMDB0002786	HNO2	N(=O)O	IOVCWXUNBOPUCH-UHFFFAOYSA-N	No	-0.3	47.001	0
57429928	4-hydroxynonenol			C9H18O2	CCCCCC(CC=CO)O	TWJPSNFPBZSAEJ-VMPITWQZSA-N	No	2.3	158.131	0
62673	Chromic phosphate			CrO4P	[O-]P(=O)([O-])[O-].[Cr+3]	IKZBVTPSNGOVRJ-UHFFFAOYSA-K	Yes	NA	146.894	0
65002	L-697661			C16H15Cl2N3O2	CCC1=C(NC(=O)C(=C1)NCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C	WHFRDXVXYMGAJD-UHFFFAOYSA-N	No	3.7	351.054	0
5824	Neostigmine methyl sulfate	"C08200;D00998"		C13H22N2O6S	CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]	OSZNNLWOYWAHSS-UHFFFAOYSA-M	Yes	NA	334.12	0
36242	PROCYMIDONE	C10986		C13H11Cl2NO2	CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C	QXJKBPAVAHBARF-UHFFFAOYSA-N	No	3	283.017	0
60198	EXEMESTANE	"C08162;D00963"	HMDB0015125	C20H24O2	CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34C	BFYIZQONLCFLEV-DAELLWKTSA-N	No	3.1	296.178	0
65166	2',5'-Dideoxyadenosine			C10H13N5O2	CC1C(CC(O1)N2C=NC3=C2N=CN=C3N)O	FFHPXOJTVQDVMO-DSYKOEDSSA-N	No	-0.1	235.107	0
135452479	Myxin			C13H10N2O4	COC1=CC=CC2=[N+](C3=C(C=CC=C3O)[N+](=C21)[O-])[O-]	JIDVGUQUQSOHOL-UHFFFAOYSA-N	No	0.8	258.064	0
47320	Atracurium besylate	D00758		C65H82N2O18S2	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]	XXZSQOVSEBAPGS-UHFFFAOYSA-L	Yes	NA	1242.5	0
4883	practolol	"C11696;D05587"	HMDB0015411	C14H22N2O3	CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O	DURULFYMVIFBIR-UHFFFAOYSA-N	No	0.8	266.163	0
71728416	Gastrin-34			C176H253N43O54S	CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(CC4=CNC=N4)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)N5CCCC5C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)N6CCCC6C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC9=CC=C(C=C9)O)C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCC(=O)N)N	FMIHGWZLPSIAFY-WGFKALLTSA-N	No	-13.7	3865.813	0
285	(aminooxy)acetate			C2H4NO3-	C(C(=O)[O-])ON	NQRKYASMKDDGHT-UHFFFAOYSA-M	No	-2.7	90.019	-1
34127	FERROZINE			C20H12N4Na2O6S2	C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+].[Na+]	DDIHLFCSEHAOJZ-UHFFFAOYSA-L	Yes	NA	513.999	0
5281623	Bellidifolin	C10053		C14H10O6	COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O	JDIORNFCMMYMLF-UHFFFAOYSA-N	No	2.4	274.048	0
23678802	Merocyanine dye			C26H32N3NaO7S	CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=O)CCCC.[Na+]	DZVCFNFOPIZQKX-LTHRDKTGSA-M	Yes	NA	553.186	0
5702743	Merocyanin 540			C26H32N3NaO6S2	CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC.[Na+]	OSQUFVVXNRMSHL-LTHRDKTGSA-M	Yes	NA	569.163	0
24470	SILVER NITRATE	D01730		AgNO3	[N+](=O)([O-])[O-].[Ag+]	SQGYOTSLMSWVJD-UHFFFAOYSA-N	Yes	NA	168.893	0
53663970	methyl-3-(2-chloroethyl)-3-nitrosourea			C4H8ClN3O2	CNC(=O)N(CCCl)N=O	AVGSEBQFJVCGHN-UHFFFAOYSA-N	No	0.9	165.031	0
107992	64022-27-1			C8H11ClN4	C1CN(CCN1)C2=CN=CC(=N2)Cl	CJAWPFJGFFNXQI-UHFFFAOYSA-N	No	0.5	198.067	0
56959	RANOLAZINE	D05700	HMDB0014388	C24H33N3O4	CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O	XKLMZUWKNUAPSZ-UHFFFAOYSA-N	No	2.7	427.247	0
3035060	Deltorphin	C18010		C44H62N10O10S2	CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCSC)NC(=O)C(CC3=CC=C(C=C3)O)N	BHSURCCZOBVHJJ-NWOHMYAQSA-N	No	-0.8	954.409	0
15459	METAXALONE	"C07934;D00773"	HMDB0014798	C12H15NO3	CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C	IMWZZHHPURKASS-UHFFFAOYSA-N	No	2.2	221.105	0
6257	MEPHENOXALONE	D07318		C11H13NO4	COC1=CC=CC=C1OCC2CNC(=O)O2	ZMNSRFNUONFLSP-UHFFFAOYSA-N	No	1.4	223.084	0
54027648	2-hydroxypropyl isocyanate			C4H7NO2	CC(CN=C=O)O	LDIRKUFENGRHQC-UHFFFAOYSA-N	No	0.7	101.048	0
73581	Bilobalide			C15H18O8	CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O	MOLPUWBMSBJXER-YDGSQGCISA-N	No	-0.3	326.1	0
123964	DMXAA			C17H14O4	CC1=C(C2=C(C=C1)C(=O)C3=C(O2)C(=CC=C3)CC(=O)O)C	XGOYIMQSIKSOBS-UHFFFAOYSA-N	No	3.2	282.089	0
1424	13(S)-HODE			C18H32O3	CCCCCC(C=CC=CCCCCCCCC(=O)O)O	HNICUWMFWZBIFP-UHFFFAOYSA-N	No	5.3	296.235	0
135476260	GTPgammaS			C10H16N5O13P3S	C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N	XOFLBQFBSOEHOG-UHFFFAOYSA-N	No	-4	538.968	0
440317	gamma-Thio-ATP	C13742		C10H16N5O12P3S	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O	NLTUCYMLOPLUHL-KQYNXXCUSA-N	No	-4	522.973	0
136227747	Bis(picolinato)oxovanadium			C12H10N2O5V	C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.O=[V]	YRISQIRIVKXKBF-UHFFFAOYSA-N	Yes	NA	313.003	0
14829	CUPRIC OXIDE			CuO	O=[Cu]	QPLDLSVMHZLSFG-UHFFFAOYSA-N	No	NA	78.925	0
9087	6-diazo-5-oxo-L-norleucine			C6H9N3O3	C(CC(=O)C=[N+]=[N-])C(C(=O)O)N	YCWQAMGASJSUIP-YFKPBYRVSA-N	No	-3.5	171.064	0
1711973	S-(+)-Methoprene			C19H34O3	CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC	NFGXHKASABOEEW-GYMWBFJFSA-N	No	5.5	310.251	0
3667129	bitartrate			C4H5O6-	C(C(C(=O)[O-])O)(C(=O)O)O	FEWJPZIEWOKRBE-UHFFFAOYSA-M	No	-1.2	149.009	-1
7697	chlorphenesin	C07928	HMDB0014994	C9H11ClO3	C1=CC(=CC=C1OCC(CO)O)Cl	MXOAEAUPQDYUQM-UHFFFAOYSA-N	No	1.2	202.04	0
107793	Saikosaponin D			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O	KYWSCMDFVARMPN-LCSVLAELSA-N	No	2.5	780.466	0
129637783	saikosaponin-d			C42H68O13	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O	KYWSCMDFVARMPN-LXCPSBPVSA-N	No	2.5	780.466	0
12131	Trihexanoin		HMDB0031125	C21H38O6	CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC	MAYCICSNZYXLHB-UHFFFAOYSA-N	No	5.7	386.267	0
69310	Tricaprin		HMDB0000548	C33H62O6	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC	LADGBHLMCUINGV-UHFFFAOYSA-N	No	12.2	554.455	0
4247	Dansylcadaverine			C17H25N3O2S	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCN	MLEBFEHOJICQQS-UHFFFAOYSA-N	No	2.5	335.167	0
4490	nigericin			C40H68O11	CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)OC	DANUORFCFTYTSZ-UHFFFAOYSA-N	No	5.5	724.476	0
3330	FCCP			C10H5F3N4O	C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F	BMZRVOVNUMQTIN-UHFFFAOYSA-N	No	3.7	254.042	0
54929	5-Benzylacyclouridine			C14H16N2O4	C1=CC=C(C=C1)CC2=CN(C(=O)NC2=O)COCCO	SPJAGILXQBHHSZ-UHFFFAOYSA-N	No	0.4	276.111	0
236212	5-Benzyluracil			C11H10N2O2	C1=CC=C(C=C1)CC2=CNC(=O)NC2=O	RPZOVLGFKOOIRP-UHFFFAOYSA-N	No	1	202.074	0
522325	dipyrone	D08190		C13H16N3NaO4S	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+]	DJGAAPFSPWAYTJ-UHFFFAOYSA-M	Yes	NA	333.076	0
15230336	2-chloradenosine			C10H14ClN5O4	C1=NC2C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)Cl	BITCEFQTVWBWEA-HENXLLOPSA-N	No	-2.2	303.073	0
32881	Polypropylene glycol		HMDB0032478	C6H14O3	CC(CO)OCC(C)O	DUFKCOQISQKSAV-UHFFFAOYSA-N	No	-0.7	134.094	0
9864	CYANAMIDE	"C01566;D00123"		CH2N2	C(#N)N	XZMCDFZZKTWFGF-UHFFFAOYSA-N	No	-0.3	42.022	0
6335910	Temposil			C8H12CaN2O7	CNC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Ca]	SJLURGNXYPTBKK-UHFFFAOYSA-N	Yes	NA	288.027	0
6482480	2'-Amino-2'-deoxycytidine			C9H14N4O4	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)N	FECRKKQKJNKYNF-XVFCMESISA-N	No	-2.4	242.102	0
6482479	2'-Amino-2'-deoxyuridine			C9H13N3O5	C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)N	LLIPTMWIZVIUSX-XVFCMESISA-N	No	-2.2	243.086	0
123921	3055-98-9			C28H58O9	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	YYELLDKEOUKVIQ-UHFFFAOYSA-N	No	4.1	538.408	0
16211978	Fe3O4			Fe3O4	O=[Fe].O=[Fe]O[Fe]=O	SZVJSHCCFOBDDC-UHFFFAOYSA-N	Yes	NA	231.784	0
6289935	Menaquinone-9	C21526		C56H80O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	WCRXHNIUHQUASO-UVZVDVBNSA-N	No	18.2	784.616	0
123871	Topa quinone		HMDB0011639	C9H9NO5	C1=C(C(=CC(=O)C1=O)O)CC(C(=O)O)N	YWRFBISQAMHSIX-YFKPBYRVSA-N	No	-4.1	211.048	0
135533978	Porphyrin a			C49H58N4O6	CC1=C(C2=CC3=NC(=CC4=C(C(=CO)C(=N4)C=C5C(=C(C(=N5)C=C1N2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C	GXWMRLPEBCSCFJ-IJMYHKOGSA-N	No	5.8	798.436	0
121913	Ono-RS-082			C21H22ClNO3	CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=C(C=CC(=C2)Cl)C(=O)O	MDVFITMPFHDRBZ-UHFFFAOYSA-N	No	6.3	371.129	0
6453528	N(6),O(2)-Dimethyladenosine			C12H17N5O4	CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)OC	GRYSXUXXBDSYRT-WOUKDFQISA-N	No	0.2	295.128	0
6324627	Hydroxycobalamin			C62H90CoN13O15P-2	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co]	ITFLMCXLENHUAD-APGYABSMSA-L	Yes	NA	1346.575	-2
6439410	N,N,N-Trimethylsphingosine			C11H24NO2+	CCCC=CC(C(CO)[N+](C)(C)C)O	HPUYQTKUQJNJQO-IAYMVZNDSA-N	No	0.9	202.181	1
56206	Difloxacin	"C11234;D07828"		C21H19F2N3O3	CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F	NOCJXYPHIIZEHN-UHFFFAOYSA-N	No	1.6	399.139	0
439860	3beta-Hydroxysteroid	C02945		C19H32O	CC12CCCC1C3CCC4CC(CCC4(C3CC2)C)O	DJTOLSNIKJIDFF-WUPSSNNBSA-N	No	5.9	276.245	0
62652	Cuprous chloride			ClCu	Cl[Cu]	OXBLHERUFWYNTN-UHFFFAOYSA-M	No	NA	97.898	0
7594	1,3-Diphenylguanidine			C13H13N3	C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N	OWRCNXZUPFZXOS-UHFFFAOYSA-N	No	2.4	211.111	0
5281613	diosmin	"C10039;D07858"		C28H32O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	GZSOSUNBTXMUFQ-YFAPSIMESA-N	No	-0.8	608.174	0
68765	Nitraquazone			C16H13N3O4	CCN1C(=O)C2=CC=CC=C2N(C1=O)C3=CC(=CC=C3)[N+](=O)[O-]	GNWCRBFQZDJFTI-UHFFFAOYSA-N	No	2.6	311.091	0
21852	Iodinated glycerol			C6H11IO3	CC(C1OCC(O1)CO)I	LTINPJMVDKPJJI-UHFFFAOYSA-N	No	0.8	257.975	0
102547	DSPE			C41H82NO8P	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	LVNGJLRDBYCPGB-UHFFFAOYSA-N	No	12.4	747.578	0
3651	hydroxyamphetamine		HMDB0060765	C9H13NO	CC(CC1=CC=C(C=C1)O)N	GIKNHHRFLCDOEU-UHFFFAOYSA-N	No	1.4	151.1	0
4655	Pholedrine	D08370	HMDB0060767	C10H15NO	CC(CC1=CC=C(C=C1)O)NC	SBUQZKJEOOQSBV-UHFFFAOYSA-N	No	1.7	165.115	0
4117	METHOXYPHENAMINE		HMDB0041930	C11H17NO	CC(CC1=CC=CC=C1OC)NC	OEHAYUOVELTAPG-UHFFFAOYSA-N	No	2.6	179.131	0
6717	LYSERGIC ACID			C16H16N2O2	CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O	ZAGRKAFMISFKIO-QMTHXVAHSA-N	No	0	268.121	0
7566642	Diethylamide			C4H10N-	CC[N-]CC	UZBQIPPOMKBLAS-UHFFFAOYSA-N	No	0.6	72.081	-1
24843	Magnesium sulfate heptahydrate	"C12505;D01108"		H14MgO11S	O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mg+2]	WRUGWIBCXHJTDG-UHFFFAOYSA-L	Yes	NA	246.011	0
71380226	642485-72-1			H16O11S	O.O.O.O.O.O.O.OS(=O)(=O)O	RVUXIPACAZKWHU-UHFFFAOYSA-N	Yes	NA	224.041	0
5411	tetracaine	"C07526;D00551"		C15H24N2O2	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C	GKCBAIGFKIBETG-UHFFFAOYSA-N	No	3.7	264.184	0
8695	Tetracaine hydrochloride	D00741		C15H25ClN2O2	CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl	PPWHTZKZQNXVAE-UHFFFAOYSA-N	Yes	NA	300.16	0
129711992	aminoethyl-agarose			C26H43NO19	CC(C1(C(C(C(C(O1)CO)O)O)O)OC2C3COC2C(C(O3)OC4C(C(OC(C4O)OC5C6COC5C(C(O6)O)O)CO)O)O)N	BHWDHHNYZBIAAJ-MGMFOYADSA-N	No	-6.6	673.243	0
6439500	YO-Pro-1			C24H29I2N3O	CN1C2=CC=CC=C2OC1=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]	ULHRKLSNHXXJLO-UHFFFAOYSA-L	Yes	NA	629.04	0
5464098	Artesunate			C19H28O8	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C	FIHJKUPKCHIPAT-JQXDXKTESA-N	No	2.5	384.178	0
1253	Huperzine A			C15H18N2O	CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3	ZRJBHWIHUMBLCN-UHFFFAOYSA-N	No	0	242.142	0
53262376	A type 2			C28H48N2O20	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)OC4C(C(C(C(O4)CO)O)O)NC(=O)C)O)O)O	KLYMNJGDFGXFHU-MZSBSIPJSA-N	No	-7.4	732.28	0
31368	Methacrylonitrile			C4H5N	CC(=C)C#N	GYCMBHHDWRMZGG-UHFFFAOYSA-N	No	0.7	67.042	0
8009	3-BUTENENITRILE		HMDB0031323	C4H5N	C=CCC#N	SJNALLRHIVGIBI-UHFFFAOYSA-N	No	0.4	67.042	0
637921	2-Butenenitrile			C4H5N	CC=CC#N	NKKMVIVFRUYPLQ-NSCUHMNNSA-N	No	0.8	67.042	0
8575	MONOBUTYL PHTHALATE		HMDB0013247	C12H14O4	CCCCOC(=O)C1=CC=CC=C1C(=O)O	YZBOVSFWWNVKRJ-UHFFFAOYSA-N	No	3.1	222.089	0
15130	Levomethadyl acetate	"C08012;D04716"	HMDB0015358	C23H31NO2	CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C	XBMIVRRWGCYBTQ-AVRDEDQJSA-N	No	4.3	353.235	0
92787	Allopregnanolone	C15484	HMDB0001455	C21H34O2	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C	AURFZBICLPNKBZ-FZCSVUEKSA-N	No	4.9	318.256	0
3080558	Allopregnan-20alpha-ol-3-one	C18041	HMDB0060408	C21H34O2	CC(C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O	DYVGYXXLXQESJE-SKLBOBKVSA-N	No	4.8	318.256	0
6435463	Etarotene	D04076		C25H32O2S	CCS(=O)(=O)C1=CC=C(C=C1)C=C(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	UDAZCXVIYSIEFX-FBMGVBCBSA-N	No	7.5	396.212	0
6436127	Sumarotene	D05973		C24H30O2S	CC(=CC1=CC=C(C=C1)S(=O)(=O)C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	AUCWKKVIBKHRED-BMRADRMJSA-N	No	7.2	382.197	0
69004	Diethyl sulfone			C4H10O2S	CCS(=O)(=O)CC	MBDUIEKYVPVZJH-UHFFFAOYSA-N	No	-0.6	122.04	0
23677947	Ro 14-9572			C23H27NaO2S	CC(=CC1=CC=C(C=C1)S(=O)[O-])C2=CC3=C(C=C2)C(CCC3(C)C)(C)C.[Na+]	JNLILFRPBXRIPN-BACBYAOASA-M	Yes	NA	390.163	0
23677948	Ro 14-3899			C23H27NaO3S	CC(=CC1=CC=C(C=C1)S(=O)(=O)[O-])C2=CC3=C(C=C2)C(CCC3(C)C)(C)C.[Na+]	QYVLUXYDXRVTPG-BACBYAOASA-M	Yes	NA	406.158	0
6435155	Methyl arotinoid			C24H30	CC1=CC=C(C=C1)C=C(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	NWBMMYQZVGLDAY-OBGWFSINSA-N	No	8.3	318.235	0
16938	Nile Blue chloride			C20H20ClN3O	CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[Cl-]	SHXOKQKTZJXHHR-UHFFFAOYSA-N	Yes	NA	353.129	0
19256	Nile Blue sulfate			C40H40N6O6S	CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[O-]S(=O)(=O)[O-]	QIRDPEPUXNCOLD-UHFFFAOYSA-N	Yes	NA	732.273	0
107640	Delsemidine			C37H50N2O10	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	XLTANAWLDBYGFU-SAWFIOPFSA-N	No	1	682.347	0
8037	Temed			C6H16N2	CN(C)CCN(C)C	KWYHDKDOAIKMQN-UHFFFAOYSA-N	No	0.3	116.131	0
14789	MAGNETITE			Fe3H2O4	O[Fe]=O.O[Fe]=O.[Fe]	UCNNJGDEJXIUCC-UHFFFAOYSA-L	Yes	NA	233.8	0
2122	althiazide	D02838		C11H14ClN3O4S3	C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	VGLGVJVUHYTIIU-UHFFFAOYSA-N	No	0.8	382.983	0
123111	Titanium(III) oxide			O3Ti2	O=[Ti]O[Ti]=O	GQUJEMVIKWQAEH-UHFFFAOYSA-N	No	NA	143.881	0
122165	CA 074			C18H29N3O6	CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)O	ZEZGJKSEBRELAS-KSFNBINOSA-N	No	0.9	383.206	0
73068	Dihydrorotenone			C23H24O6	CC(C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC	DTFARBHXORYQBF-ORYQWCPZSA-N	No	4.2	396.157	0
54609463	Pigment Blue 15:3			C32H16CuN8-4	C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C([N-]4)N=C6C7=CC=CC=C7C(=NC8=C9C=CC=CC9=C([N-]8)N=C2[N-]3)[N-]6.[Cu]	RBTKNAXYKSUFRK-UHFFFAOYSA-N	Yes	NA	575.079	-4
19003	CYCLACILLIN	"C12766;D01334"	HMDB0015135	C15H23N3O4S	CC1(C(N2C(S1)C(C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C	HGBLNBBNRORJKI-WCABBAIRSA-N	No	1.3	341.141	0
56840998	Chromium tripicolinate			C18H12CrN3O6	C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].C1=CC=NC(=C1)C(=O)[O-].[Cr+3]	CBDQOLKNTOMMTL-UHFFFAOYSA-K	Yes	NA	418.013	0
625469	Chromium picolinate			C18H15CrN3O6	C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.[Cr]	GJYSUGXFENSLOO-UHFFFAOYSA-N	Yes	NA	421.037	0
57428913	copper lysine			C6H14CuN2O2	C(CCN)CC(C(=O)O)N.[Cu]	IEHVIQTVRBTLJQ-JEDNCBNOSA-N	Yes	NA	209.035	0
56841866	Quil A			C78H126O45	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C(=O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)C	UZQJVUCHXGYFLQ-AYDHOLPZSA-N	No	-7.4	1782.757	0
62827	27668-52-6			C26H58ClNO3Si	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC.[Cl-]	WSFMFXQNYPNYGG-UHFFFAOYSA-M	Yes	NA	495.387	0
14806	ZINC OXIDE	D01170		OZn	O=[Zn]	XLOMVQKBTHCTTD-UHFFFAOYSA-N	No	NA	79.924	0
24268	SODIUM NITRATE			NNaO3	[N+](=O)([O-])[O-].[Na+]	VWDWKYIASSYTQR-UHFFFAOYSA-N	Yes	NA	84.978	0
6918055	Polaprezinc			C9H12N4O3Zn	C1=C(NC=N1)CC(C(=O)[O-])N=C(CCN)[O-].[Zn+2]	XZWGNMZIFNOUGW-FJXQXJEOSA-L	Yes	NA	288.02	0
121877	Zeneca ZD7114			C22H30N2O6	COCCNC(=O)COC1=CC=C(C=C1)OCCNCC(COC2=CC=CC=C2)O	RVMBDLSFFNKKLG-SFHVURJKSA-N	No	1.7	418.21	0
5311436	Caulerpenyne			C21H26O6	CC(=CC#CC(=CCC(C(=COC(=O)C)C=COC(=O)C)OC(=O)C)C)C	INZBEAIXTUMDIW-WXBLODKZSA-N	No	4.3	374.173	0
6439007	CHEMBL49917			C9H11N5O	C1=NC2=C(C(=N1)N)N=CN2CC=CCO	DYLIWHYUXAJDOJ-OWOJBTEDSA-N	No	-0.4	205.096	0
92023653	Fucoidan			C7H14O7S	CC1C(C(C(C(O1)C)OS(=O)(=O)O)O)O	NLMDZXKCTWKRSQ-IBISWUOJSA-N	No	-1.5	242.046	0
447697	H-PHE-PRO-ARG-OH			C20H30N6O4	C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)O	NTUPOKHATNSWCY-JYJNAYRXSA-N	No	-3.8	418.233	0
5359282	Aluminum monochloride			AlCl	[Al]Cl	IZMHKHHRLNWLMK-UHFFFAOYSA-M	No	NA	61.95	0
123667	chloroaluminum phthalocyanine			C32H16AlClN8	C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C([N-]4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2[N-]3.[Al+3].[Cl-]	LBGCRGLFTKVXDZ-UHFFFAOYSA-M	Yes	NA	574.1	0
3712	Indole-3-carbinol		HMDB0005785	C9H9NO	C1=CC=C2C(=C1)C(=CN2)CO	IVYPNXXAYMYVSP-UHFFFAOYSA-N	No	1.1	147.068	0
3071	3,3'-Diindolylmethane			C17H14N2	C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43	VFTRKSBEFQDZKX-UHFFFAOYSA-N	No	4.3	246.116	0
20038	1-PHENYLPIPERIDINE			C11H15N	C1CCN(CC1)C2=CC=CC=C2	LLSKXGRDUPMXLC-UHFFFAOYSA-N	No	3	161.12	0
151497	pyrazolidin-3-one			C3H6N2O	C1CNNC1=O	NDGRWYRVNANFNB-UHFFFAOYSA-N	No	-1	86.048	0
88127	91683-38-4			C21H30O9	CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O	CJMNXSKEVNPQOK-LVEJAMMSSA-N	No	2.2	426.189	0
16130955	LHRH, his(5)-trp(7)-tyr(8)-			C60H69N17O13	C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CNC(=O)C(CC5=CN=CN5)NC(=O)C(CO)NC(=O)C(CC6=CNC7=CC=CC=C76)NC(=O)C(CC8=CN=CN8)NC(=O)C9CCC(=O)N9)C(=O)NCC(=O)N	JNVXACSECVMTSD-XJIZABAQSA-N	No	-1	1235.526	0
56836112	alpha-2,3-Sialyllactose			C21H37NO18	C1C(C(C(OC1(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)O)CO)CO)O)C(C(CO)O)O)N)O	OOPUZBSIELXNQR-XFWRKQOBSA-N	No	-9.7	591.201	0
91855289	alpha-2,6-Sialyllactose			C21H37NO18	C1C(C(C(OC1(C(=O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)O)C(C(CO)O)O)N)O	DHMOYSJTQIXOGT-VGHJGKRNSA-N	No	-10.3	591.201	0
218707	2-(Diethylamino)-N-(3-propoxyphenyl)acetamide hydrochloride			C15H25ClN2O2	CCCOC1=CC=CC(=C1)NC(=O)CN(CC)CC.Cl	ZXPYTQWRURXJSC-UHFFFAOYSA-N	Yes	NA	300.16	0
42948	2,2',4,4',5,5'-Hexabromobiphenyl			C12H4Br6	C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br	HMBBJSKXDBUNNT-UHFFFAOYSA-N	No	7.8	627.535	0
10928	ETHYL CHLOROFORMATE			C3H5ClO2	CCOC(=O)Cl	RIFGWPKJUGCATF-UHFFFAOYSA-N	No	1.5	107.998	0
54682505	L-701324			C21H14ClNO3	C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=C(C4=C(C=C(C=C4)Cl)NC3=O)O	FLVRDMUHUXVRET-UHFFFAOYSA-N	No	4.5	363.066	0
135471108	Cgamp		HMDB0060465	C20H24N10O13P2	C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C6N=C(NC7=O)N)O)OP(=O)(O1)O)O	RFCBNSCSPXMEBK-INFSMZHSSA-N	No	-5.9	674.1	0
15432	DIETHYLCARBAMAZINE CITRATE	D00803		C16H29N3O8	CCN(CC)C(=O)N1CCN(CC1)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O	PGNKBEARDDELNB-UHFFFAOYSA-N	Yes	NA	391.195	0
3544	N-(2-aminoethyl)isoquinoline-5-sulfonamide			C11H13N3O2S	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN	DCVZSHVZGVWQKV-UHFFFAOYSA-N	No	0.1	251.073	0
38911	Ciclopirox olamine	D01364		C14H24N2O3	CC1=CC(=O)N(C(=C1)C2CCCCC2)O.C(CO)N	MBRHNTMUYWQHMR-UHFFFAOYSA-N	Yes	NA	268.179	0
6857536	Androstane			C19H32	CC12CCCC1C3CCC4CCCCC4(C3CC2)C	QZLYKIGBANMMBK-FZFXZXLVSA-N	No	7.6	260.25	0
441351	ROCURONIUM BROMIDE	D00765		C32H53BrN2O4	CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]	OYTJKRAYGYRUJK-FMCCZJBLSA-M	Yes	NA	608.319	0
131251	Picumeterol			C21H29Cl2N3O2	C1=CC=NC(=C1)CCOCCCCCCNCC(C2=CC(=C(C(=C2)Cl)N)Cl)O	NUBLQEKABJXICM-FQEVSTJZSA-N	No	3.4	425.164	0
54503479	Fluoroprobe			C23H20N2	C1CN(CCC1=CC2=CC=C(C3=CC=CC=C23)C#N)C4=CC=CC=C4	YEBNQUQCOVQUKH-UHFFFAOYSA-N	No	5.3	324.163	0
23912	Dysprosium			Dy	[Dy]	KBQHZAAAGSGFKK-UHFFFAOYSA-N	No	NA	163.929	0
49831044	AZD1332			C17H19ClFN7O	CC(C)OC1=NNC(=C1)NC2=NC(=NC=C2Cl)NC(C)C3=NC=C(C=C3)F	LBVKEEFIPBQIMD-UHFFFAOYSA-N	No	3.7	391.132	0
60652	Liarozole			C17H13ClN4	C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4	UGFHIPBXIWJXNA-UHFFFAOYSA-N	No	3.5	308.083	0
21969	CALCIUM BOROGLUCONATE			C12H20B2CaO16	B1(OC(C(O1)C(C(C(=O)[O-])O)O)CO)O.B1(OC(C(O1)C(C(C(=O)[O-])O)O)CO)O.[Ca+2]	SSKRIDIHZLFJCG-UHFFFAOYSA-L	Yes	NA	482.056	0
70652	L-Tyrosine methyl ester	C03404	HMDB0029217	C10H13NO3	COC(=O)C(CC1=CC=C(C=C1)O)N	MWZPENIJLUWBSY-VIFPVBQESA-N	No	0.3	195.09	0
13785311	Hypoxoside			C29H34O14	C1=CC(=C(C=C1C=CCC#CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O	NKCXUXCXXINIMN-LITNSJRUSA-N	No	-0.1	606.195	0
6438989	Rooperol			C17H14O4	C1=CC(=C(C=C1C=CCC#CC2=CC(=C(C=C2)O)O)O)O	JQPOMMNEABQHEU-DUXPYHPUSA-N	No	3.5	282.089	0
115379	Morph			C10H16N2O4	CC1(CC(=C(C1=O)O)NN2CCOCC2)O	LIHDYIAAKPQZSN-UHFFFAOYSA-N	No	-0.4	228.111	0
10154203	pluronic P-85	D05547		C7H16O4	CC(COCCO)OCCO	OQNWUUGFAWNUME-UHFFFAOYSA-N	No	-1	164.105	0
68603	DOPEXAMINE HYDROCHLORIDE	D03892		C22H34Cl2N2O2	C1=CC=C(C=C1)CCNCCCCCCNCCC2=CC(=C(C=C2)O)O.Cl.Cl	VPDULUNRSQWWJB-UHFFFAOYSA-N	Yes	NA	428.2	0
72448	1,8-Naphthyridine-3-carboxylic acid, 7-[(3S)-3-amino-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-			C16H17FN4O3	C1CC1N2C=C(C(=O)C3=CC(=C(N=C32)N4CCC(C4)N)F)C(=O)O	MUKSDTOOLRNSIO-QMMMGPOBSA-N	No	-0.1	332.128	0
22502	Procaine penicillin	D02461		C29H40N4O7S	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.O	KZDCMKVLEYCGQX-UDPGNSCCSA-N	Yes	NA	588.262	0
71365	ALMECILLIN	C17405		C13H18N2O4S2	CC1(C(N2C(S1)C(C2=O)NC(=O)CSCC=C)C(=O)O)C	QULKGELYPOJSLP-WCABBAIRSA-N	No	1.8	330.071	0
3229	enoxacin	"C06979;D00310"	HMDB0014610	C15H17FN4O3	CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	No	-0.2	320.128	0
124070	Oxoenoxacin			C15H15FN4O4	CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNC(=O)C3)F)C(=O)O	MVOYSJSBHPWSMT-UHFFFAOYSA-N	No	1.9	334.108	0
5361871	Cefodizime	D07643	HMDB0041850	C20H20N6O7S4	CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O	XDZKBRJLTGRPSS-BGZQYGJUSA-N	No	0.2	584.028	0
3738	iotrolan	D01714		C37H48I6N6O18	CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I	XUHXFSYUBXNTHU-UHFFFAOYSA-N	No	-4.2	1625.729	0
14818854	delta-MSH			C37H57N11O11S	CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)N	PPFOUIQFGQPNES-UHFFFAOYSA-N	No	-4.5	863.396	0
123131918	Desoctapeptide insulin			C209H320N56O66S6	CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)C)CC(C)C)CC5=CC=C(C=C5)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC6=CN=CN6)CO)NC(=O)C(CC(C)C)NC(=O)C(CC7=CN=CN7)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC8=CC=CC=C8)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN	SLLXGRLAOMGDEL-DBLCGGRISA-N	No	-11.6	4864.18	0
108213	Bifendate			C20H18O10	COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2	JMZOMFYRADAWOG-UHFFFAOYSA-N	No	2.8	418.09	0
5282237	gemeprost	D02073		C23H38O5	CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O	KYBOHGVERHWSSV-VNIVIJDLSA-N	No	4.2	394.272	0
6917715	ETONOGESTREL	D04104	HMDB0014439	C22H28O2	CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34	GCKFUYQCUCGESZ-BPIQYHPVSA-N	No	3.3	324.209	0
160014	1-Methyl-3-propylimidazole-2-thione			C7H12N2S	CCCN1C=CN(C1=S)C	ZOCYDPURIYTNMU-UHFFFAOYSA-N	No	1	156.072	0
72180	Lodenosine	D04759		C10H12FN5O2	C1C(OC(C1F)N2C=NC3=C2N=CN=C3N)CO	KBEMFSMODRNJHE-JFWOZONXSA-N	No	-0.2	253.098	0
5281243	Lutein	C08601		C40H56O2	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C	KBPHJBAIARWVSC-RGZFRNHPSA-N	No	11	568.428	0
4881	ppads	C13745		C14H14N3O12PS2	CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O	PNFZSRRRZNXSMF-UHFFFAOYSA-N	No	-1.5	510.976	0
1330	1,3-Dipropyl-8-p-sulfophenylxanthine			C17H20N4O5S	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O	IWALGNIFYOBRKC-UHFFFAOYSA-N	No	3.1	392.115	0
123704	Met-enkephalinamide			C27H36N6O6S	CSCCC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	HBDDEVHKKBWEQT-FKBYEOEOSA-N	No	-0.5	572.242	0
107653	alpha-Monofluoromethylhistidine			C7H10FN3O2	C1=C(NC=N1)CC(CF)(C(=O)O)N	AJFGLTPLWPTALJ-UHFFFAOYSA-N	No	-3.1	187.076	0
3037429	2-Methyl-6-thiopurine			C6H6N4S	CC1=NC(=S)C2=C(N1)N=CN2	YWQVHMHIKOYWHQ-UHFFFAOYSA-N	No	0.5	166.031	0
67431	2,4-Diaminopyrimidine			C4H6N4	C1=CN=C(N=C1N)N	YAAWASYJIRZXSZ-UHFFFAOYSA-N	No	-0.5	110.059	0
9861430	Baquiloprim			C17H20N6	CC1=C(C2=C(C=CC=N2)C(=C1)CC3=CN=C(N=C3N)N)N(C)C	AIOWJIMWVFWROP-UHFFFAOYSA-N	No	2.2	308.175	0
54679182	Dda-tetracycline			C20H19NO8	CC1(C2CC3CC(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)O	XCCHQGIGHCRZOS-KBKZQPOHSA-N	No	0.1	401.111	0
67701	3-Guanidinopropionic acid	C03065	HMDB0013222	C4H9N3O2	C(CN=C(N)N)C(=O)O	KMXXSJLYVJEBHI-UHFFFAOYSA-N	No	-1.8	131.069	0
5279193	AC1NQUJF			C25H36N2O7S	CC(C)ON(CC(C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC=C(C=C2)OC	HPMPARPJICICTB-XZOQPEGZSA-N	No	4	508.224	0
8117	DIETHYLENE GLYCOL	C14689		C4H10O3	C(COCCO)O	MTHSVFCYNBDYFN-UHFFFAOYSA-N	No	-1.3	106.063	0
161251	18381-53-8			C7H5ClF6O3	CCOC(=O)C(C(C(C(=O)Cl)(F)F)(F)F)(F)F	OLRXGDHRDQKNGW-UHFFFAOYSA-N	No	2.9	285.983	0
11429	1,2-BUTANEDIOL			C4H10O2	CCC(CO)O	BMRWNKZVCUKKSR-UHFFFAOYSA-N	No	-0.2	90.068	0
46171	Acid chloride			C18H27ClO2	CCCC(C)C1=CC(=C(C=C1)OCC(=O)Cl)C(C)CCC	NGNBDVOYPDDBFK-UHFFFAOYSA-N	No	6.9	310.17	0
119565	L-Buthionine-sulfoximine			C8H18N2O3S	CCCCS(=N)(=O)CCC(C(=O)O)N	KJQFBVYMGADDTQ-CVSPRKDYSA-N	No	-0.6	222.104	0
66965773	hydroxycorticosterone			C21H30O5	CC12CC(C3C(C1CCC2C(=O)CO)CCC4=CC(=O)CC(C34C)O)O	YAHNLJYKDPTSTN-GOEPBYIVSA-N	No	1	362.209	0
68736	Selfotel	"C13735;D02410"		C7H14NO5P	C1CNC(CC1CP(=O)(O)O)C(=O)O	LPMRCCNDNGONCD-RITPCOANSA-N	No	-3.9	223.061	0
77991	rivastigmine	"C11766;D03822"	HMDB0015124	C14H22N2O2	CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C	XSVMFMHYUFZWBK-NSHDSACASA-N	No	2.3	250.168	0
3033677	Altanserin	C11734		C22H22FN3O2S	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S	SMYALUSCZJXWHG-UHFFFAOYSA-N	No	3.2	411.142	0
226102	phenyl(piperidin-4-yl)methanone			C12H15NO	C1CNCCC1C(=O)C2=CC=CC=C2	DDRCHUGHUHZNKZ-UHFFFAOYSA-N	No	1.6	189.115	0
36605	CITICOLINE SODIUM	D03528		C14H25N4NaO11P2	C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O.[Na+]	YWAFNFGRBBBSPD-OCMLZEEQSA-M	Yes	NA	510.089	0
121494088	UNII-LV7ELH7V16			C192H295N61O60S	CCC(C)C(C(=O)NC(C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC7=CNC=N7)N	DDYAPMZTJAYBOF-ZMYDTDHYSA-N	No	-26.4	4449.17	0
2516	cafestol		HMDB0035710	C20H28O3	CC12CCC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3	DNJVYWXIDISQRD-UHFFFAOYSA-N	No	3.3	316.204	0
114778	Kahweol			C20H26O3	CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3	JEKMKNDURXDJAD-HWUKTEKMSA-N	No	3.4	314.188	0
131751281	Soyacerebroside I		HMDB0032677	C40H75NO9	CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O	HOMYIYLRRDTKAA-UYIJODJPSA-N	No	9.6	713.544	0
3341	fenoldopam	"C07693;D07946"	HMDB0014938	C16H16ClNO3	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O	TVURRHSHRRELCG-UHFFFAOYSA-N	No	2.4	305.082	0
6112114	Kresoxim-Methyl	C11017		C18H19NO4	CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC	ZOTBXTZVPHCKPN-HTXNQAPBSA-N	No	4.1	313.131	0
166734	Diazepine			C5H6N2	C1=CC=NNC=C1	LRANPJDWHYRCER-UHFFFAOYSA-N	No	0.8	94.053	0
54738	Imazapyr	C18864		C13H15N3O3	CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C	CLQMBPJKHLGMQK-UHFFFAOYSA-N	No	1.2	261.111	0
13806	RHODAMINE 6G	C11177		C28H31ClN2O3	CCNC1=C(C=C2C(=C1)OC3=CC(=[NH+]CC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.[Cl-]	VYXSBFYARXAAKO-UHFFFAOYSA-N	Yes	NA	478.202	0
2530	CALMAGITE			C17H14N2O5S	CC1=CC(=C(C=C1)O)N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O	VBRNLOQCBCPPHL-UHFFFAOYSA-N	No	3.4	358.062	0
6169	YOHIMBINE HYDROCHLORIDE	D06671		C21H27ClN2O3	COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O.Cl	PIPZGJSEDRMUAW-VJDCAHTMSA-N	Yes	NA	390.171	0
20179	CLONIDINE HYDROCHLORIDE	D00604		C9H10Cl3N3	C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl.Cl	ZNIFSRGNXRYGHF-UHFFFAOYSA-N	Yes	NA	264.994	0
183814	11-Hydroxyyohimbine			C21H26N2O4	COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=C(N4)C=C(C=C5)O)O	MIUYYRGOYGWVDO-JHZUCGOESA-N	No	2.6	370.189	0
60674	BIMAKALIM			C17H14N2O2	CC1(C=C(C2=C(O1)C=CC(=C2)C#N)N3C=CC=CC3=O)C	JTVSKASWNROQQF-UHFFFAOYSA-N	No	2.3	278.106	0
60775	Ro-24-4736			C31H20ClN5OS	CC1=NN=C2N1C3=C(C=C(S3)C#CCN4C5=CC=CC=C5C6=CC=CC=C6C4=O)C(=NC2)C7=CC=CC=C7Cl	MPMZSZMDCRPSRF-UHFFFAOYSA-N	No	5.9	545.108	0
66708587	thienodiazepine			C7H6N2S	C1C=C2C(=CC=CN=N2)S1	CCDMBTCSHSROMD-UHFFFAOYSA-N	No	1.7	150.025	0
1538522	(2S)-2-[(3-nitrophenyl)formamido]propanoic acid			C10H10N2O5	CC(C(=O)O)NC(=O)C1=CC(=CC=C1)[N+](=O)[O-]	CDBXKLYOJGRINM-LURJTMIESA-N	No	1	238.059	0
40539	QUISQUALIC ACID	C08296		C5H7N3O5	C(C(C(=O)O)N)N1C(=O)NC(=O)O1	ASNFTDCKZKHJSW-REOHCLBHSA-N	No	-3.9	189.039	0
4947	propyl gallate	"C11155;D02382"	HMDB0033835	C10H12O5	CCCOC(=O)C1=CC(=C(C(=C1)O)O)O	ZTHYODDOHIVTJV-UHFFFAOYSA-N	No	1.8	212.068	0
9949848	MEDROGESTONE	D04885		C23H32O2	CC1=CC2C(CCC3(C2CCC3(C)C(=O)C)C)C4(C1=CC(=O)CC4)C	HCFSGRMEEXUOSS-JXEXPEPMSA-N	No	4.1	340.24	0
482	inositol pentaphosphate	C15991		C6H17O21P5	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O	CTPQAXVNYGZUAJ-UHFFFAOYSA-N	No	-9.2	579.895	0
53477703	deoxypyridoline		HMDB0000569	C18H28N4O7	C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)N)O)CC(C(=O)O)N)CCC(C(=O)[O-])N	ZAHDXEIQWWLQQL-IHRRRGAJSA-N	No	-7.6	412.196	0
119043	Anordiol			C22H30O2	CC12CCC3C(C1CCC2(C#C)O)CCC4C3(CC(C4)(C#C)O)C	HUUUMTTWAPMBMU-KGIOUCCPSA-N	No	3.6	326.225	0
27337	hematin			C34H34FeN4O5	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C)CCC(=O)O)CCC(=O)O.O.[Fe+2]	CODDGSIFXYHHJO-UHFFFAOYSA-L	Yes	NA	634.188	0
11984561	TH-302	D10704		C9H16Br2N5O4P	CN1C(=CN=C1[N+](=O)[O-])COP(=O)(NCCBr)NCCBr	UGJWRPJDTDGERK-UHFFFAOYSA-N	No	0.6	448.929	0
533728	SODIUM DIETHYLDITHIOCARBAMATE	C19599		C5H10NNaS2	CCN(CC)C(=S)[S-].[Na+]	IOEJYZSZYUROLN-UHFFFAOYSA-M	Yes	NA	171.015	0
177865	YM 511			C16H12BrN5	C1=CC(=CC=C1CN(C2=CC=C(C=C2)C#N)N3C=NN=C3)Br	GGPPBTSXFROGAE-UHFFFAOYSA-N	No	3.4	353.028	0
18509570	water lead			H2OPb	O.[Pb]	DNHVXYDGZKWYNU-UHFFFAOYSA-N	Yes	NA	225.987	0
1570	pyrithione			C5H5NOS	C1=CC(=S)N(C=C1)O	YBBJKCMMCRQZMA-UHFFFAOYSA-N	No	0.5	127.009	0
16131167	119400-92-9			C61H76N10O19S	CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CC(=O)O)C(=O)OCCC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N	HWCNOCJUNZSGBS-VDNFRELWSA-N	No	1.2	1284.501	0
10438	2,6-Dimethyl-2,5-heptadien-4-one			C9H14O	CC(=CC(=O)C=C(C)C)C	MTZWHHIREPJPTG-UHFFFAOYSA-N	No	2.8	138.104	0
66575679	Phorone A			C25H34O3	CC1=CC(=O)C2C3(CCCC(C3C(CC2(C4=CC(=C(C=C14)O)C)C)O)(C)C)C	TWEJEJMDGWHMHK-KHYNBEDJSA-N	No	5.5	382.251	0
5311010	Atosiban			C43H67N11O12S2	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O	VWXRQYYUEIYXCZ-OBIMUBPZSA-N	No	-1.9	993.441	0
2345	BENZYL BENZOATE	"C12537;D01138"	HMDB0014814	C14H12O2	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2	SESFRYSPDFLNCH-UHFFFAOYSA-N	No	4	212.084	0
3396	Fluspirilene	D02629	HMDB0015590	C29H31F2N3O	C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	QOYHHIBFXOOADH-UHFFFAOYSA-N	No	5.6	475.244	0
4386	N-phenylanthranilic acid	C13697		C13H11NO2	C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O	ZWJINEZUASEZBH-UHFFFAOYSA-N	No	4.4	213.079	0
1268107	6-Thioxanthine			C5H4N4OS	C1=NC2=C(N1)C(=S)NC(=O)N2	RJOXFJDOUQJOMQ-UHFFFAOYSA-N	No	-0.1	168.011	0
6437850	Mofegiline			C11H13F2N	C1=CC(=CC=C1CCC(=CF)CN)F	VXLBSYHAEKDUSU-JXMROGBWSA-N	No	2.3	197.102	0
91565	4-Hydroxypropranolol		HMDB0060989	C16H21NO3	CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)O)O	CWEPACWBWIOYID-UHFFFAOYSA-N	No	2.6	275.152	0
13643	Methylbenzylnitrosamine			C8H10N2O	CN(CC1=CC=CC=C1)N=O	NGXUJKBJBFLCAR-UHFFFAOYSA-N	No	1.6	150.079	0
57347466	Cupromeronic Blue			C40H40CuN8O12S4	C[N+]1=CC=CC2=C1C3=CC4=NC(=CC5=C6C=CC=[N+](C6=C([N-]5)C=C7C8=C(C(=N7)C=C2[N-]3)[N+](=CC=C8)C)C)C9=C4C=CC=[N+]9C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].[Cu+2]	YEICWZHLDUUNNQ-UHFFFAOYSA-J	Yes	NA	1015.094	0
4922	proglumide	D01818		C18H26N2O4	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1	DGMKFQYCZXERLX-UHFFFAOYSA-N	No	2.4	334.189	0
320761	Cycloheptaamylose		HMDB0029926	C42H70O35	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O	WHGYBXFWUBPSRW-UHFFFAOYSA-N	No	-15	1134.37	0
5903	Procaine penicillin G			C29H38N4O6S	CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C	WHRVRSCEWKLAHX-LQDWTQKMSA-N	Yes	NA	570.251	0
107984	L-NIO			C7H15N3O2	CC(=NCCCC(C(=O)O)N)N	UYZFAUAYFLEHRC-LURJTMIESA-N	No	-3.6	173.116	0
7144	2-METHOXY-4-METHYLPHENOL		HMDB0032136	C8H10O2	CC1=CC(=C(C=C1)O)OC	PETRWTHZSKVLRE-UHFFFAOYSA-N	No	1.3	138.068	0
65885	Ecabapide			C20H25N3O4	CNC(=O)C1=CC(=CC=C1)NCC(=O)NCCC2=CC(=C(C=C2)OC)OC	JTAGHJPZEDNHHA-UHFFFAOYSA-N	No	2.4	371.185	0
119094	N-Desmethyladinazolam			C18H16ClN5	CNCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4	XPMACCNVZKHGPT-UHFFFAOYSA-N	No	1.1	337.109	0
4436	naphazoline	D08253	HMDB0015656	C14H14N2	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32	CNIIGCLFLJGOGP-UHFFFAOYSA-N	No	2.1	210.116	0
82332	Naphazoline nitrate	D01021		C14H15N3O3	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32.[N+](=O)(O)[O-]	ZAHXYMFVNNUHCP-UHFFFAOYSA-N	Yes	NA	273.111	0
27365	Triethylphosphine			C6H15P	CCP(CC)CC	RXJKFRMDXUJTEX-UHFFFAOYSA-N	No	1	118.091	0
3594	hesperidin			C28H34O15	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	QUQPHWDTPGMPEX-UHFFFAOYSA-N	No	-1.1	610.19	0
19235	Udp xylose			C14H22N2O16P2	C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O	DQQDLYVHOTZLOR-OCIMBMBZSA-N	No	-6.6	536.044	0
40032	CLOETHOCARB	C18951		C11H14ClNO4	CNC(=O)OC1=CC=CC=C1OC(CCl)OC	PITWUHDDNUVBPT-UHFFFAOYSA-N	No	1.3	259.061	0
440390	Diketogulonic acid	C04575	HMDB0005971	C6H8O7	C(C(C(C(=O)C(=O)C(=O)O)O)O)O	GJQWCDSAOUMKSE-STHAYSLISA-N	No	-1.8	192.027	0
5311065	DESMOPRESSIN			C46H64N14O12S2	C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N	NFLWUMRGJYTJIN-PNIOQBSNSA-N	No	-4	1068.427	0
5311244	Isocarbacyclin			C21H34O4	CCCCCC(C=CC1C(CC2C1CC(=C2)CCCCC(=O)O)O)O	JANVYOZZTKSZGN-WCAFQOMDSA-N	No	3.4	350.246	0
6436040	Clinprost			C22H36O4	CCCCCC(C=CC1C(CC2C1CC(=C2)CCCCC(=O)OC)O)O	QIGRQPVOWVHYBT-KABTVRTISA-N	No	3.7	364.261	0
123131541	beta gamma-methylene-ATP			C11H14N5O14P3-4	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OCOP(=O)([O-])[O-])O)O	VEALUEQCXCEZHU-IOSLPCCCSA-J	No	-6.1	532.975	-4
22853479	acetyl-l-lys			C8H16N2O3	CC(=O)C(CCCCN)(C(=O)O)N	BJTZATWAPRKXBV-MRVPVSSYSA-N	No	-3.5	188.116	0
7860	GLYOXAL	C14448		C2H2O2	C(=O)C=O	LEQAOMBKQFMDFZ-UHFFFAOYSA-N	No	-0.4	58.005	0
129712177	pyridinium dichloride monohydrate			C10H14Cl2N2O	C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.O.[Cl-].[Cl-]	MTVIEVLVZAVAHI-UHFFFAOYSA-N	Yes	NA	248.048	0
129718191	5-bromo-6-(2-imidazolin-2-ylamino)-quinoxaline tartrate			C15H12BrN5O6	C1CN=C(N1)NC2=C(C3=C(C=C2)N=C4C(=N3)OC(=O)C(C(C(=O)O4)O)O)Br	WAVZNIWVPJIWQI-UHFFFAOYSA-N	No	-0.7	436.997	0
129724811	dioleoylpalmitoylglycerol			C55H102O6	CCCCCCCCC=CCCCCCCCC(=O)C(CCCCCCCCCCCCCCC(=O)C(C(CO)O)O)C(=O)CCCCCCCC=CCCCCCCCC	NAWBWVLIXCXJGC-CLFAGFIQSA-N	No	19.2	858.768	0
44259755	Pendulin			C24H26O12	COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)OC	ASCBRLGHWVZBMG-UUXPKHDWSA-N	No	1.3	506.142	0
6850753	Rhomellose			C17H32O11	COCC1C(C(C(C(O1)OC)OC)OC)OC2C(C(C(C(O2)CO)OC)O)O	WHJKCPTVEYZNOG-UHFFFAOYSA-N	No	-2.6	412.194	0
125623	Antibiotic AT 265			C10H13ClN6O6S	C1=NC2=C(N1C3C(C(C(O3)COS(=O)(=O)N)O)O)N=C(N=C2N)Cl	JHUGCRSKMUFKHR-UUOKFMHZSA-N	No	-2	380.031	0
60855	zanamivir	"C08095;D00902"	HMDB0014698	C12H20N4O7	CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N=C(N)N	ARAIBEBZBOPLMB-UFGQHTETSA-N	No	-3.2	332.133	0
8400	BENZOIN	C01408	HMDB0032039	C14H12O2	C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O	ISAOCJYIOMOJEB-UHFFFAOYSA-N	No	2.1	212.084	0
5391612	Phenoxalid			C15H13N3O4	C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)OCC(=O)O	MDFXJBQEWLCGHP-MFOYZWKCSA-N	No	1.3	299.091	0
11359	8-AMINOQUINOLINE			C9H8N2	C1=CC2=C(C(=C1)N)N=CC=C2	WREVVZMUNPAPOV-UHFFFAOYSA-N	No	1.8	144.069	0
550880	1,4-DIAMINOPENTANE			C5H14N2	CC(CCCN)N	UEICEJLUNGARHQ-UHFFFAOYSA-N	No	-0.5	102.116	0
16154396	Melanotan-1			C78H111N21O19	CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)NC(CCCCN)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CO)NC(=O)C	UAHFGYDRQSXQEB-LEBBXHLNSA-N	No	-3.5	1645.837	0
3538	Gyki-52466	C15040		C17H15N3O2	CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)N	LFBZZHVSGAHQPP-UHFFFAOYSA-N	No	2.3	293.116	0
155978	73356-03-3			C41H70O13	CCCCCC(CC(CC(=O)CCCC(=O)CC(CC(=O)CCCCCC(CC(CC(=O)CCCC(=O)CC(CC(=O)CCCC(=O)C)O)O)O)O)O)O	NGNQZCDZXSOVQU-UHFFFAOYSA-N	No	-0.6	770.482	0
129628124	oxonol			C8H8O2	C1=CC=COC(=CC=C1)O	FPJNARSNQQWPEX-UHFFFAOYSA-N	No	2.2	136.052	0
16213075	Fluo 3-AM			C48H46Cl2N2O21	CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	AMJRSUWJSRKGNO-UHFFFAOYSA-N	No	6.3	1056.197	0
9547150	phosphatidylinositol-4-phosphate			C46H82O16P2	CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	WSLBJQQQZZTFBA-MLUQOLBVSA-N	No	8.9	952.508	0
70678542	vitamin B-12b		HMDB0002308	C62H90CoN13O15P-2	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[Co]	ITFLMCXLENHUAD-WZHZPDAFSA-L	Yes	NA	1346.575	-2
6474321	methylcobalamin			C63H91CoN13O14P	[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]	ZFLASALABLFSNM-JLKASCPDSA-L	Yes	NA	1343.588	0
6436143	DBC coenzyme			C72H100CoN18O17P	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-]C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O.[Co+3]	OAJLVMGLJZXSGX-VCABRDNDSA-L	Yes	NA	1578.658	0
119399	Dopachrome		HMDB0062804	C9H7NO4	C1C(NC2=CC(=O)C(=O)C=C21)C(=O)O	VJNCICVKUHKIIV-UHFFFAOYSA-N	No	-0.7	193.038	0
28346	Companin			C21H26ClFN2O2	COC1=CC=CC=C1N2CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F.[Cl-]	UGBLISDIHDMHJX-UHFFFAOYSA-N	Yes	NA	392.167	0
8507	Patent Blue VF	C13725		C27H31N2NaO6S2	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]	SJEYSFABYSGQBG-UHFFFAOYSA-M	Yes	NA	566.152	0
77073	Patent Blue V			C54H62CaN4O14S4	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Ca+2]	RTMBGDBBDQKNNZ-UHFFFAOYSA-L	Yes	NA	1158.277	0
7611	FERROCENE			C10H10Fe	[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]	KTWOOEGAPBSYNW-UHFFFAOYSA-N	Yes	NA	186.013	0
6850760	Canton ginger			C23H31NO6	CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O.C1=CC(=CN=C1)C(=O)O	XYJCAGNDNFFZQY-UHFFFAOYSA-N	Yes	NA	417.215	0
2294	barbital	D01740		C8H12N2O3	CCC1(C(=O)NC(=O)NC1=O)CC	FTOAOBMCPZCFFF-UHFFFAOYSA-N	No	0.6	184.085	0
3084658	Metaphosphoric acid			HO3P	OP(=O)=O	UEZVMMHDMIWARA-UHFFFAOYSA-N	No	-1.2	79.966	0
11107	4,4'-Bipyridine			C10H8N2	C1=CN=CC=C1C2=CC=NC=C2	MWVTWFVJZLCBMC-UHFFFAOYSA-N	No	1.4	156.069	0
75846	4,4'-Dithiodipyridine			C10H8N2S2	C1=CN=CC=C1SSC2=CC=NC=C2	UHBAPGWWRFVTFS-UHFFFAOYSA-N	No	1.9	220.013	0
16204535	Trecovirsen sodium			C237H310N72O131P24S24	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=O)(OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=CN=C2N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)O	MTLZEBXFKNNOHO-UHFFFAOYSA-N	No	-9.3	7774.683	0
60876	Azalanstat			C22H24ClN3O2S	C1C(OC(O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=C(C=C4)N	VYNIUBZKEWJOJP-UNMCSNQZSA-N	No	3.9	429.128	0
440560	24,25-Dihydrolanosterol	C05109	HMDB0006839	C30H52O	CC(C)CCCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C	MBZYKEVPFYHDOH-BQNIITSRSA-N	No	9.4	428.402	0
123830	Citroglucophosphate			C12H23O17P	C(C(C(C(C(C=O)O)O)O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.OP(=O)(O)O	RSGFPIWWSCWCFJ-VAXZQHAWSA-N	Yes	NA	470.067	0
21225539	Salzsaure Salzsaure			Cl2H2	Cl.Cl	IXCSERBJSXMMFS-UHFFFAOYSA-N	Yes	NA	71.953	0
71403	Fresh Look			C14H24O6	CCOCCOC(=O)C(=C)C.CC(=C)C(=O)OCCO	TWIPIEXYBMUFMA-UHFFFAOYSA-N	Yes	NA	288.157	0
105083	CP 99,994			C19H24N2O	COC1=CC=CC=C1CNC2CCCNC2C3=CC=CC=C3	DTQNEFOKTXXQKV-NNBQYGFHSA-N	No	2.9	296.189	0
133985	UNII-0K57643Y3A			C26H28N2O5S	CC(=O)SC(CC1=CC=CC=C1)C(=O)NC2CC3=CC=CC=C3C4CCCC(N4C2=O)C(=O)O	AIEZUMPHACQOGT-BJESRGMDSA-N	No	3.6	480.172	0
44632922	SCHEMBL609383			C15H11NO2	C1=CC2=CC=CN3C(=C2C=C1)C=CC=C3C(=O)O	PWNUBDVZGJEXRA-UHFFFAOYSA-N	No	2.9	237.079	0
133986	Mdl 100173			C24H26N2O4S	C1CC2C3=CC=CC=C3CC(C(=O)N2C(C1)C(=O)O)NC(=O)C(CC4=CC=CC=C4)S	RIWRWPXUDHZKIO-WOZUAGRISA-N	No	3.5	438.161	0
9550	DIAZOMETHANE	C19387		CH2N2	C=[N+]=[N-]	YXHKONLOYHBTNS-UHFFFAOYSA-N	No	1.6	42.022	0
10295	Thioxanthen-9-one			C13H8OS	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2	YRHRIQCWCFGUEQ-UHFFFAOYSA-N	No	4	212.03	0
3019427	Norcisapride			C14H20ClN3O3	COC1CNCCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl	OMLDMGPCWMBPAN-UHFFFAOYSA-N	No	0.8	313.119	0
462434	5-HYDROXYSULFADIAZINE			C10H10N4O3S	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=C(C=N2)O	VBMYFGQAZZYDIY-UHFFFAOYSA-N	No	0.1	266.047	0
462433	4-HYDROXYSULFADIAZINE			C10H10N4O3S	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CC(=O)N2	VSSDCIJVSFIVLR-UHFFFAOYSA-N	No	-0.5	266.047	0
64952	127-74-2			C12H12N4O3S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2	NJIZUWGMNCUKGU-UHFFFAOYSA-N	No	-0.2	292.063	0
60813	Lesopitron			C15H21ClN6	C1CN(CCN1CCCCN2C=C(C=N2)Cl)C3=NC=CC=N3	AHCPKWJUALHOPH-UHFFFAOYSA-N	No	1.8	320.152	0
17756794	Cloprostenol sodium			C22H28ClNaO6	C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)[O-])O.[Na+]	IFEJLMHZNQJGQU-KXXGZHCCSA-M	Yes	NA	446.147	0
114819	Testosterone buciclate			C30H46O3	CCCCC1CCC(CC1)C(=O)OC2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C	ODZDZTOROXGJAV-IRWJKHRASA-N	No	7.9	454.345	0
2060518	trans-4-Butylcyclohexanecarboxylic Acid			C11H20O2	CCCCC1CCC(CC1)C(=O)O	BALGERHMIXFENA-UHFFFAOYSA-N	No	3.7	184.146	0
29142	ETOPRINE	D04108		C12H12Cl2N4	CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)Cl	PXLPCZJACKUXGP-UHFFFAOYSA-N	No	3.1	282.044	0
37264	TRIMAZOSIN	D08212		C20H29N5O6	CC(C)(COC(=O)N1CCN(CC1)C2=NC3=C(C(=C(C=C3C(=N2)N)OC)OC)OC)O	YNZXWQJZEDLQEG-UHFFFAOYSA-N	No	1.2	435.212	0
72153	Tolmesoxide			C10H14O3S	CC1=CC(=C(C=C1S(=O)C)OC)OC	OZNTVIXYGTUPJY-UHFFFAOYSA-N	No	1.4	214.066	0
31100	BROMOCRIPTINE MESYLATE	D00780		C33H44BrN5O8S	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O	NOJMTMIRQRDZMT-GSPXQYRGSA-N	Yes	NA	749.209	0
36431	Buspirone hydrochloride	D00702		C21H32ClN5O2	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4.Cl	RICLFGYGYQXUFH-UHFFFAOYSA-N	Yes	NA	421.224	0
451668	Decitabine	D03665	HMDB0015391	C8H12N4O4	C1C(C(OC1N2C=NC(=NC2=O)N)CO)O	XAUDJQYHKZQPEU-KVQBGUIXSA-N	No	-1.2	228.086	0
11109544	Norsegoline			C18H14N2O3	COC1=CC(=C2C3=C(C=CN=C13)C4=CC=CC=C4N2)C(=O)OC	PPXQORDAFJQBRO-UHFFFAOYSA-N	No	3.3	306.1	0
5365247	Zimeldine			C16H17BrN2	CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2	OYPPVKRFBIWMSX-SXGWCWSVSA-N	No	3.9	316.058	0
1549103	cis-Urocanic acid			C6H6N2O2	C1=C(NC=N1)C=CC(=O)O	LOIYMIARKYCTBW-UPHRSURJSA-N	No	0	138.043	0
6426883	HL-004			C28H49NOS	CCCCCCCCCCCCCCSCC(=O)NC1=C(C=CC=C1C(C)C)C(C)C	KRMKZDOWCOBWNU-UHFFFAOYSA-N	No	10.7	447.353	0
119570	pramipexole	D05575	HMDB0014557	C10H17N3S	CCCNC1CCC2=C(C1)SC(=N2)N	FASDKYOPVNHBLU-ZETCQYMHSA-N	No	1.9	211.114	0
23665888	Menadione sodium bisulfite	"D08177;C18378"		C11H9NaO5S	CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-].[Na+]	XDPFHGWVCTXHDX-UHFFFAOYSA-M	Yes	NA	276.007	0
676454	Phenylthiourea			C7H8N2S	C1=CC=C(C=C1)NC(=S)N	FULZLIGZKMKICU-UHFFFAOYSA-N	No	0.7	152.041	0
21195079	Glucarpidase			Zn4+8	[Zn+2].[Zn+2].[Zn+2].[Zn+2]	LZQXMCNBQHANEY-UHFFFAOYSA-N	Yes	NA	261.709	8
135445694	coelenterazine	C15037		C26H21N3O3	C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)O)C5=CC=C(C=C5)O	LNCOEGVEEQDKGX-UHFFFAOYSA-N	No	5.5	423.158	0
26927	PHOXIM			C12H15N2O3PS	CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1	ATROHALUCMTWTB-UHFFFAOYSA-N	No	4.4	298.054	0
9570290	PHOXIM	"D08373;C18757"		C12H15N2O3PS	CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1	ATROHALUCMTWTB-WYMLVPIESA-N	No	4.4	298.054	0
9798416	Alphadolone			C21H32O4	CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O	XWYBFXIUISNTQG-VKMGZQQJSA-N	No	2.6	348.23	0
5332	sulfamonomethoxine	"C12540;D01141"		C11H12N4O3S	COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N	WMPXPUYPYQKQCX-UHFFFAOYSA-N	No	0.8	280.063	0
16315	Diallyl trisulfide		HMDB0031154	C6H10S3	C=CCSSSCC=C	UBAXRAHSPKWNCX-UHFFFAOYSA-N	No	2.6	177.994	0
7812	4-CHLOROANILINE	C14450		C6H6ClN	C1=CC(=CC=C1N)Cl	QSNSCYSYFYORTR-UHFFFAOYSA-N	No	1.9	127.019	0
5702212	amiprilose			C14H28ClNO6	CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C.Cl	RJNRORZRFGUAKL-IHHUCNLKSA-N	Yes	NA	341.161	0
43261	AMIPRILOSE HYDROCHLORIDE			C14H28ClNO6	CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C.Cl	RJNRORZRFGUAKL-VPHFYIDPSA-N	Yes	NA	341.161	0
9798098	amiprilose	D02911		C14H28ClNO6	CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C.Cl	RJNRORZRFGUAKL-ADMBVFOFSA-N	Yes	NA	341.161	0
119473	Muricholic acid		HMDB0000865	C24H40O5	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C	DKPMWHFRUGMUKF-JDDNAIEOSA-N	No	3.9	408.288	0
2442	bromhexine	D07542		C14H20Br2N2	CN(CC1=CC(=CC(=C1N)Br)Br)C2CCCCC2	OJGDCBLYJGHCIH-UHFFFAOYSA-N	No	4.3	375.997	0
23668839	Orange IV			C18H14N3NaO3S	C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]	MLVYOYVMOZFHIU-UHFFFAOYSA-M	Yes	NA	375.065	0
69859	2,3,5,6-Tetrafluorothiophenol			C6H2F4S	C1=C(C(=C(C(=C1F)F)S)F)F	IGOGJHYWSOZGAE-UHFFFAOYSA-N	No	2.6	181.981	0
135534491	NSC88947			C17H13NNaO8S2+	C1=CC=C(C(=C1)C=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)O.[Na+]	VDMRMECRCLGIAD-UHFFFAOYSA-N	Yes	NA	445.998	1
94428	32266-60-7			C17H13NO8S2	C1=CC=C(C(=C1)C=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)O	DUCCKQSNXPFEGT-UHFFFAOYSA-N	No	1.3	423.008	0
46709	IN 293			C17H26Br2N2O2	C[N+](C)(C)CCC[N+]1=CC2=CC(=C(C=C2C=C1)OC)OC.[Br-].[Br-]	SUGUXNYMDILWAX-UHFFFAOYSA-L	Yes	NA	450.034	0
65999	Telmisartan	"C07710;D00627"	HMDB0015101	C33H30N4O2	CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC6=CC=CC=C6N5C)C	RMMXLENWKUUMAY-UHFFFAOYSA-N	No	6.9	514.237	0
91978	Anther		HMDB0041615	C13H20O	CC(C)CCOCCC1=CC=CC=C1	BHQBQWOZHYUVTL-UHFFFAOYSA-N	No	3.7	192.151	0
5312153	Sulprostone	D02725		C23H31NO7S	CS(=O)(=O)NC(=O)CCCC=CCC1C(C(CC1=O)O)C=CC(COC2=CC=CC=C2)O	UQZVCDCIMBLVNR-TWYODKAFSA-N	No	1.5	465.182	0
6060	ACETYLCHOLINE CHLORIDE	"C08201;D00999"		C7H16ClNO2	CC(=O)OCC[N+](C)(C)C.[Cl-]	JUGOREOARAHOCO-UHFFFAOYSA-M	Yes	NA	181.087	0
8648	Racephedrine hydrochloride			C10H16ClNO	CC(C(C1=CC=CC=C1)O)NC.Cl	BALXUFOVQVENIU-UHFFFAOYSA-N	Yes	NA	201.092	0
92939	Psychedrine			C9H14ClN	CC(CC1=CC=CC=C1)N.Cl	SEVKYLYIYIKRSW-UHFFFAOYSA-N	Yes	NA	171.081	0
6494	3-Methyl-1-pentyn-3-ol	D07332		C6H10O	CCC(C)(C#C)O	QXLPXWSKPNOQLE-UHFFFAOYSA-N	No	0.8	98.073	0
88358	Diethyl 4-aminobenzylphosphonate			C11H18NO3P	CCOP(=O)(CC1=CC=C(C=C1)N)OCC	ZVAYUUUQOCPZCZ-UHFFFAOYSA-N	No	1	243.102	0
3084169	Phosphonic acid	C06701		H2O3P+	O[P+](=O)O	XNQULTQRGBXLIA-UHFFFAOYSA-O	No	-0.7	80.974	1
7304	1-Methyl-1H-pyrrole		HMDB0033113	C5H7N	CN1C=CC=C1	OXHNLMTVIGZXSG-UHFFFAOYSA-N	No	1.2	81.058	0
70255	1-Methylpyrazole			C4H6N2	CN1C=CC=N1	UQFQONCQIQEYPJ-UHFFFAOYSA-N	No	0.2	82.053	0
11970435	Naphthalenetrisulfonic acid			C10H8O9S3	C1=CC=C2C(=C1)C=C(C(=C2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	GPUMPJNVOBTUFM-UHFFFAOYSA-N	No	-0.6	367.933	0
3115	distamycin a			C22H27N9O4	CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC=O	UPBAOYRENQEPJO-UHFFFAOYSA-N	No	-1.8	481.219	0
5363	octahydroindolizine-1,2,8-triol			C8H15NO3	C1CC(C2C(C(CN2C1)O)O)O	FXUAIOOAOAVCGD-UHFFFAOYSA-N	No	-1.3	173.105	0
51683	swainsonine	C10173		C8H15NO3	C1CC(C2C(C(CN2C1)O)O)O	FXUAIOOAOAVCGD-WCTZXXKLSA-N	No	-1.3	173.105	0
33528	Octhilinone	C18752		C11H19NOS	CCCCCCCCN1C(=O)C=CS1	JPMIIZHYYWMHDT-UHFFFAOYSA-N	No	3.5	213.119	0
41679	55965-84-9			C8H9ClN2O2S2	CN1C(=O)C=CS1.CN1C(=O)C=C(S1)Cl	QYYMDNHUJFIDDQ-UHFFFAOYSA-N	Yes	NA	263.979	0
128389	2'-Iodospiperone			C23H25FIN3O2	C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=C(C=C(C=C4)F)I	WNZBTQBAZJTZST-UHFFFAOYSA-N	No	3.7	521.098	0
5576	trimethadione	D00392	HMDB0014491	C6H9NO3	CC1(C(=O)N(C(=O)O1)C)C	IRYJRGCIQBGHIV-UHFFFAOYSA-N	No	0.3	143.058	0
78165	4432-31-9			C6H13NO4S	C1COCCN1CCS(=O)(=O)O	SXGZJKUKBWWHRA-UHFFFAOYSA-N	No	-3.5	195.057	0
6446	fluoxymesterone	D00327	HMDB0015316	C20H29FO3	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F	YLRFCQOZQXIBAB-RBZZARIASA-N	No	2.4	336.21	0
25249	stanozolol	"C07311;D00444"	HMDB0003116	C21H32N2O	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NN=C5)C	LKAJKIOFIWVMDJ-IYRCEVNGSA-N	No	4.5	328.251	0
9902	oxymetholone			C21H32O3	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C	ICMWWNHDUZJFDW-IYRCEVNGSA-N	No	4.4	332.235	0
2762647	5-Maleimido-eosin			C24H9Br4NO7	C1=CC2=C(C=C1N3C(=O)C=CC3=O)C(=O)OC24C5=CC(=C(C(=C5OC6=C(C(=C(C=C46)Br)O)Br)Br)O)Br	YRCLWXRIEYQTAV-UHFFFAOYSA-N	No	5.3	742.707	0
10435492	p-Hydroxynefazodone			C25H32ClN5O3	CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=C(C=C4)O)Cl	XGIODORTBODPTQ-UHFFFAOYSA-N	No	4	485.219	0
14770131	UNII-EIR1Q66583			C24H21ClN2O3	C1CN(CC1O)C(=O)C2=C3C4=C(CCN3C(=O)C(=C2)C5=CC=CC=C5)C=CC(=C4)Cl	ASOBQUGZPVVXJT-SFHVURJKSA-N	No	3	420.124	0
115227	olprinone hydrochloride	C13546		C14H11ClN4O	CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2.Cl	PWTBMBAQRAOAFF-UHFFFAOYSA-N	Yes	NA	286.062	0
4593	Olprinone	D08294		C14H10N4O	CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=CN=C3C=C2	JPAWFIIYTJQOKW-UHFFFAOYSA-N	No	1.5	250.085	0
12819	2-Hydroxy-1-naphthaldehyde			C11H8O2	C1=CC=C2C(=C1)C=CC(=C2C=O)O	NTCCNERMXRIPTR-UHFFFAOYSA-N	No	2.8	172.052	0
598053	2-Hydroxy-1-naphthaldehyde salicyloylhydrazone			C18H14N2O3	C1=CC=C2C(=C1)C=CC(=C2C=NNC(=O)C3=CC=CC=C3O)O	ZZSJOLDICPVVAV-UHFFFAOYSA-N	No	3.9	306.1	0
13637	2-Hydroxybenzohydrazide			C7H8N2O2	C1=CC=C(C(=C1)C(=O)NN)O	XSXYESVZDBAKKT-UHFFFAOYSA-N	No	0.6	152.059	0
16129682	TERIPARATIDE			C181H291N55O51S2	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC2=CNC=N2)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC5=CNC=N5)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)N	OGBMKVWORPGQRR-UHFFFAOYSA-N	No	-18.7	4116.134	0
135402046	tetrahydrofolate		HMDB0062806	C19H23N7O6	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	MSTNYGQPCMXVAQ-UHFFFAOYSA-N	No	-0.6	445.171	0
5681	N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE			C16H21ClN2O2S	C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCCCN	IDEHCMNLNCJQST-UHFFFAOYSA-N	No	3.3	340.101	0
8357	3,4,5-TRIMETHOXYBENZOIC ACID		HMDB0033839	C10H12O5	COC1=CC(=CC(=C1OC)OC)C(=O)O	SJSOFNCYXJUNBT-UHFFFAOYSA-N	No	1.4	212.068	0
54305317	diphosphoglucose			C6H14O12P2	C(C(C(C(C(C=O)OP(=O)(O)OP(=O)(O)O)O)O)O)O	SHBRLLSDZZCYOK-JGWLITMVSA-N	No	-5.6	339.996	0
99479	2,2,5,7,8-Pentamethyl-6-chromanol		HMDB0040217	C14H20O2	CC1=C(C(=C2CCC(OC2=C1C)(C)C)C)O	SEBPXHSZHLFWRL-UHFFFAOYSA-N	No	3.6	220.146	0
52922414	PC(16:0/19:0)			C43H86NO8P	CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	DRHYTKZTKWDSBJ-VQJSHJPSSA-N	No	15.1	775.609	0
122248	Caged insp3			C14H22NO17P3	CC(C1=CC=CC=C1[N+](=O)[O-])OP(=O)(O)OC2C(C(C(C(C2OP(=O)(O)O)O)O)OP(=O)(O)O)O	GNBBXILYKNDCFG-UHFFFAOYSA-N	No	-4.7	569.01	0
135565346	Pigment Red 53			C17H12ClN2NaO4S	CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Na+]	LLELVHKMCSBMCX-UHFFFAOYSA-M	Yes	NA	398.01	0
10618	Noramidopyrine		HMDB0013839	C12H15N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC	JILCEWWZTBBOFS-UHFFFAOYSA-N	No	0.8	217.122	0
2151	4-Aminoantipyrine			C11H13N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N	RLFWWDJHLFCNIJ-UHFFFAOYSA-N	No	0.1	203.106	0
72666	4-Formylaminoantipyrine			C12H13N3O2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O	WSJBSKRPKADYRQ-UHFFFAOYSA-N	No	0	231.101	0
65743	4-Acetamidoantipyrine			C13H15N3O2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C	OIAGWXKSCXPNNZ-UHFFFAOYSA-N	No	0	245.116	0
21287174	benzodioxaphosphorin			C7H5O2P	C1=CC=C2C(=C1)C=POO2	MDPMTBHLKWGTST-UHFFFAOYSA-N	No	0.9	152.003	0
87172247	benzodioxaphosphorin oxide			C7H5O3P	C1=CC=C2C(=C1)C=P(=O)OO2	DIJNDTJZSICVBP-UHFFFAOYSA-N	No	0.3	167.998	0
14647123	5,6-carboxyfluorescein			C21H12O7	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5C(=O)O)O	KSXSHNOGQYDMOR-UHFFFAOYSA-N	No	3.5	376.058	0
1392	EDELFOSINE			C27H58NO6P	CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC	MHFRGQHAERHWKZ-UHFFFAOYSA-N	No	7.6	523.4	0
130724	Sdz 266336 (S isomer)			C29H60NO6P	CCCCCCCCCCCCCCCCCCOCC1(CCCO1)COP(=O)([O-])OCC[N+](C)(C)C	OEWZGBLJCYAMEG-UHFFFAOYSA-N	No	7.9	549.416	0
193425	2-Methylacetoacetyl-coa	C03344		C26H42N7O18P3S	CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	NHNODHRSCRALBF-NQNBQJKNSA-N	No	-5.2	865.152	0
45266553	(S)-3-Hydroxybutyryl coenzyme A			C25H38N7O18P3S-4	CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])O)O	QHHKKMYHDBRONY-VKBDFPRVSA-J	No	-6.3	849.121	-4
11966141	2-methylbutanoyl-CoA	C01033		C26H44N7O17P3S	CCC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O	LYNVNYDEQMMNMZ-XGXNYEOVSA-N	No	-4.2	851.173	0
16623	hydrocortisone hemisuccinate	"C12888;D01442"		C25H34O8	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)O)O)C)O	VWQWXZAWFPZJDA-CGVGKPPMSA-N	No	1.8	462.225	0
2730228	05/05/2113			C8H11Cl2N5	C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N.Cl	FOWAIJYHRWFTHR-UHFFFAOYSA-N	Yes	NA	247.039	0
54477	Remoxipride	D02682	HMDB0014553	C16H23BrN2O3	CCN1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)OC	GUJRSXAPGDDABA-NSHDSACASA-N	No	2.1	370.089	0
72424	Uroporphyrin I	C05767	HMDB0000936	C40H38N4O16	C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)C(=C4CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)N2)CCC(=O)O)CC(=O)O	MOTVYDVWODTRDF-UHFFFAOYSA-N	No	-1	830.228	0
114136	IN 178			C21H31Br2N3	CC1=C2C(=C3C=CC=CC3=N2)C=CN1CCCCCC[N+](C)(C)C.Br.[Br-]	IOQGBHYJEGYACJ-UHFFFAOYSA-M	Yes	NA	485.086	0
2789	Clobazam	D01253	HMDB0014493	C16H13ClN2O2	CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3	CXOXHMZGEKVPMT-UHFFFAOYSA-N	No	2.1	300.067	0
62697	Plioflex	C19575		C12H14	C=CC=C.C=CC1=CC=CC=C1	MTAZNLWOLGHBHU-UHFFFAOYSA-N	Yes	NA	158.11	0
24842	Hydrazine sulfate			H6N2O4S	NN.OS(=O)(=O)O	ZGCHATBSUIJLRL-UHFFFAOYSA-N	Yes	NA	130.005	0
25079049	Osteogenic growth peptide			C68H110N22O18	CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)NCC(=O)O)NC(=O)C(C)N	VNTJGCYVIRTGMZ-PXGLAOGESA-N	No	-6.8	1522.837	0
19588	Fenobucarb	C14425		C12H17NO2	CCC(C)C1=CC=CC=C1OC(=O)NC	DIRFUJHNVNOBMY-UHFFFAOYSA-N	No	2.8	207.126	0
5311100	fluprostenol			C23H29F3O6	C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O	WWSWYXNVCBLWNZ-QIZQQNKQSA-N	No	2.9	458.192	0
61520	Strontium chloride (SrCl2)			Cl2Sr	[Cl-].[Cl-].[Sr+2]	AHBGXTDRMVNFER-UHFFFAOYSA-L	Yes	NA	157.843	0
4933	propanil	C14229		C9H9Cl2NO	CCC(=O)NC1=CC(=C(C=C1)Cl)Cl	LFULEKSKNZEWOE-UHFFFAOYSA-N	No	3.1	217.006	0
12281	3,5-DICHLOROANILINE			C6H5Cl2N	C1=C(C=C(C=C1Cl)Cl)N	UQRLKWGPEVNVHT-UHFFFAOYSA-N	No	2.9	160.98	0
100641	Coumarin 151			C10H6F3NO2	C1=CC2=C(C=C1N)OC(=O)C=C2C(F)(F)F	JBNOVHJXQSHGRL-UHFFFAOYSA-N	No	2.1	229.035	0
125067	Z-Ala-arg-arg-afc			C33H41F3N10O7	CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)OCC3=CC=CC=C3	PWPGGFDNLWOQAK-WOPGWRJJSA-N	No	0.3	746.311	0
132605	Arginyl-glycyl-aspartyl-tryptophan			C23H32N8O7	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N	IACNLTVRZIHFQK-XIRDDKMYSA-N	No	-4.6	532.239	0
108098	Allnal			C20H37N3O4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C	FMYKJLXRRQTBOR-UBFHEZILSA-N	No	3	383.278	0
3843	KT5823			C29H25N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC	QTYMDECKVKSGSM-UHFFFAOYSA-N	No	3.5	495.179	0
93579	6-Deoxyglucose			C6H12O5	CC(C(C(C(C=O)O)O)O)O	PNNNRSAQSRJVSB-JGWLITMVSA-N	No	-2.4	164.068	0
115175	TOFA			C19H32O4	CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)O	CZRCFAOMWRAFIC-UHFFFAOYSA-N	No	7.8	324.23	0
5464025	Dextromethorphan hydrobromide			C18H26BrNO	CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC.Br	MISZALMBODQYFT-URVXVIKDSA-N	Yes	NA	351.12	0
5463854	NORLEVORPHANOL			C16H21NO	C1CCC23CCNC(C2C1)CC4=C3C=C(C=C4)O	IYNWSQDZXMGGGI-NUEKZKHPSA-N	No	2.6	243.162	0
23953	silane			H4Si	[SiH4]	BLRPTPMANUNPDV-UHFFFAOYSA-N	No	NA	32.008	0
65180	7-amino-AMD			C62H87N13O16	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N	YXHLJMWYDTXDHS-UHFFFAOYSA-N	No	3.1	1269.639	0
168733	Poly(alanylglycine)			C5H12N2O4	CC(C(=O)O)N.C(C(=O)O)N	LTDYEDCDJFHPFI-DKWTVANSSA-N	Yes	NA	164.08	0
4910	proadifen			C23H31NO2	CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC	SNTQPLDRUZOSDP-UHFFFAOYSA-N	No	4.6	353.235	0
4369380	(S)-THIORPHAN			C12H15NO3S	C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O	LJJKNPQAGWVLDQ-SNVBAGLBSA-N	No	1.3	253.077	0
65856	Esreboxetine	D09340	HMDB0014379	C19H23NO3	CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3	CBQGYUDMJHNJBX-OALUTQOASA-N	No	3	313.168	0
107720	Indoxacarb	"D06316;C18569"		C22H17ClF3N3O7	COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl	VBCVPMMZEGZULK-NRFANRHFSA-N	No	4.8	527.071	0
5318997	Icariin	C17555		C33H40O15	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O	TZJALUIVHRYQQB-XLRXWWTNSA-N	No	1.7	676.237	0
9259	PYRIDAZINE			C4H4N2	C1=CC=NN=C1	PBMFSQRYOILNGV-UHFFFAOYSA-N	No	-0.7	80.037	0
18784097	pyridazine dihydrochloride			C4H6Cl2N2	C1=CC=NN=C1.Cl.Cl	WCKGRSPYFFVKQT-UHFFFAOYSA-N	Yes	NA	151.991	0
31677	BUTACHLOR	C10931		C17H26ClNO2	CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl	HKPHPIREJKHECO-UHFFFAOYSA-N	No	4.5	311.165	0
337359	Sorbinil	D05893		C11H9FN2O3	C1COC2=C(C13C(=O)NC(=O)N3)C=C(C=C2)F	LXANPKRCLVQAOG-NSHDSACASA-N	No	0.7	236.06	0
76964229	UNII-Z2CP0Y7M1U			C16H26N2O4	CC(C)(C)NCC(COC1=CC=CC=C1OCC(=O)NC)O	UWCBNAVPISMFJZ-GFCCVEGCSA-N	No	1.4	310.189	0
23672955	Fusidate sodium	D00213		C31H47NaO6	CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)[O-])OC(=O)C)C)O)C.[Na+]	HJHVQCXHVMGZNC-JCJNLNMISA-M	Yes	NA	538.327	0
11226	PHENOPERIDINE	D02611		C23H29NO3	CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3	IPOPQVVNCFQFRK-UHFFFAOYSA-N	No	3.7	367.215	0
23670896	Procarbazone sodium			C15H17N4NaO7S	CCCOC1=NN(C(=O)N1C)C(=NS(=O)(=O)C2=CC=CC=C2C(=O)OC)[O-].[Na+]	JRQGDDUXDKCWRF-UHFFFAOYSA-M	Yes	NA	420.072	0
99327	13505-32-3			C16H17NO4S	CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)O	CGRCVIZBNRUWLY-HNNXBMFYSA-N	No	2.8	319.088	0
439647	TPCK	C02088		C17H18ClNO3S	CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl	MQUQNUAYKLCRME-INIZCTEOSA-N	No	3.6	351.07	0
457954	TIAZOFURIN	D06130		C9H12N2O5S	C1=C(N=C(S1)C2C(C(C(O2)CO)O)O)C(=O)N	FVRDYQYEVDDKCR-DBRKOABJSA-N	No	-1.7	260.047	0
14049689	HP-beta-CD			C63H112O42	CC(COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O	ODLHGICHYURWBS-LKONHMLTSA-N	No	-13	1540.663	0
2774040	54197-66-9			C9H9NO2	C1CC(=O)NC2=C1C=C(C=C2)O	HOSGXJWQVBHGLT-UHFFFAOYSA-N	No	0.7	163.063	0
6163	Diethyl sulfate	C14706		C4H10O4S	CCOS(=O)(=O)OCC	DENRZWYUOJLTMF-UHFFFAOYSA-N	No	1.1	154.03	0
163860	111689-03-3			C70H126O35	CCOCC1C2C(C(C(O1)OC3C(OC(C(C3O)OCC)OC4C(OC(C(C4O)OCC)OC5C(OC(C(C5O)OCC)OC6C(OC(C(C6O)OCC)OC7C(OC(C(C7O)OCC)OC8C(OC(O2)C(C8O)OCC)COCC)COCC)COCC)COCC)COCC)COCC)OCC)O	PLHMLIDUVYHXHF-ZQSHRCRISA-N	No	-2.4	1526.808	0
21879777	nitrobenzyl alcohol			C7H7NO3	C1=CC=C(C=C1)C([N+](=O)[O-])O	XUZLXCQFXTZASF-UHFFFAOYSA-N	No	1.1	153.043	0
40585	deltamethrin	"C10985;D07785"	HMDB0041866	C22H19Br2NO3	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C	OWZREIFADZCYQD-NSHGMRRFSA-N	No	6.2	504.971	0
24870	CHLORINE DIOXIDE		HMDB0034826	ClO2	O=Cl=O	OSVXSBDYLRYLIG-UHFFFAOYSA-N	No	2.1	66.959	0
90895	Resin acid			C20H30O2	CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C	RSWGJHLUYNHPMX-UHFFFAOYSA-N	No	4.8	302.225	0
60807	Glycovir			C26H45NO8	CCCCN1CC(C(C(C1COC(=O)CCC)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC	MKGDNVHZSCXBKR-KYVQNOJUSA-N	No	4.4	499.315	0
439298	Poly(A)	C00895		C30H37N15O16P2	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(OC(C4O)N5C=NC6=C5N=CN=C6N)COP(=O)(O)OC7C(OC(C7O)N8C=NC9=C8N=CN=C9N)CO)O)O	CUJKPTPMTCNOKC-UQTMIEBXSA-N	No	-7.6	925.202	0
1268252	2,6-Dimercaptopurine			C5H4N4S2	C1=NC2=C(N1)C(=S)NC(=S)N2	VQPMXSMUUILNFZ-UHFFFAOYSA-N	No	0.5	183.988	0
85971926	benzo[a]pyrene diol			C20H12O2	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=CC(=C(C(=C54)C=C3)O)O	RXGCXARXEYBFKU-UHFFFAOYSA-N	No	5.6	284.084	0
44461	(+)-anti-bpde			C20H14O3	C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2	DQEPMTIXHXSFOR-WCIQWLHISA-N	No	2.9	302.094	0
3246111	NSC29192			C5H4N4OS2	C12=C(NC(=O)N1)NC(=S)NC2=S	SOQYJXVHBQVRDB-UHFFFAOYSA-N	No	-0.7	199.983	0
79914	Azothoate	C19020		C14H14ClN2O3PS	COP(=S)(OC)OC1=CC=C(C=C1)N=NC2=CC=C(C=C2)Cl	DCEAEHHJGXAROU-UHFFFAOYSA-N	No	5.4	356.015	0
16695	Hexa-1,3,5-triene			C6H8	C=CC=CC=C	AFVDZBIIBXWASR-UHFFFAOYSA-N	No	2.5	80.063	0
71260	Flurithromycin	D07242		C37H66FNO13	CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)(C)F)C)O)(C)O	XOEUHCONYHZURQ-HNUBZJOYSA-N	No	2.8	751.452	0
6436233	Ici 195739			C24H20F6N6O2	C1=CC(=CC=C1C=CC2=NN(C=N2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)OCC(C(F)F)(F)F	FZEJTXCSLUORDW-BGLDCGIESA-N	No	4.3	538.155	0
6475296	Cyclosporin G			C63H113N11O12	CCCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	ZMKGDQSIRSGUDJ-VSROPUKISA-N	No	7.9	1215.857	0
23666879	PIPERACILLIN SODIUM	"C07361;D00466"		C23H26N5NaO7S	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+]	WCMIIGXFCMNQDS-IDYPWDAWSA-M	Yes	NA	539.145	0
1203	DL-Catechin	C17590	HMDB0127721	C15H14O6	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	PFTAWBLQPZVEMU-UHFFFAOYSA-N	No	0.4	290.079	0
6205	DL-ETHIONINE			C6H13NO2S	CCSCCC(C(=O)O)N	GGLZPLKKBSSKCX-UHFFFAOYSA-N	No	-1.5	163.067	0
65064	(-)-Epigallocatechin gallate	C09731	HMDB0003153	C22H18O11	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O	WMBWREPUVVBILR-WIYYLYMNSA-N	No	1.2	458.085	0
5239	sodium iodoacetate			C2H2INaO2	C(C(=O)[O-])I.[Na+]	AGDSCTQQXMDDCV-UHFFFAOYSA-M	Yes	NA	207.9	0
22814120	D-Glucose monohydrate			C6H14O7	C(C(C(C(C(C=O)O)O)O)O)O.O	SPFMQWBKVUQXJV-BTVCFUMJSA-N	Yes	NA	198.074	0
16132402	Pancreastatin			C214H330N68O76S	CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C7CCCN7C(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)CN	RYZUEKXRBSXBRH-CTXORKPYSA-N	No	-32.8	5102.384	0
198778	UR 8225			C18H14N2O2	CC1(C=C(C2=C(C1=O)C=CC(=C2)C#N)N3C=CC=CC3=O)C	PJCGOKFHROWGBX-UHFFFAOYSA-N	No	2.6	290.106	0
9817785	KRN4884			C15H14ClN5	C1=CC=C(C(=C1)CCN=C(C2=CC(=CN=C2)N)NC#N)Cl	NDGLGOGSZCDCPI-UHFFFAOYSA-N	No	2.2	299.094	0
159594	Atrasentan			C29H38N2O6	CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4	MOTJMGVDPWRKOC-QPVYNBJUSA-N	No	2.4	510.273	0
9919776	Anti-inflammatory peptide 2			C46H77N13O15S	CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CN=CN1)N	MSFJEXCKZQTGKA-KSALCKNPSA-N	No	-6.8	1083.538	0
16129733	Indolicidin			C100H132N26O13	CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCCCN)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)N6CCCC6C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NC(CC9=CNC1=CC=CC=C19)C(=O)N1CCCC1C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)N	USSYUMHVHQSYNA-SLDJZXPVSA-N	No	5.8	1906.05	0
2100	alpha-amanitin			C39H54N10O14S	CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O	CIORWBWIBBPXCG-UHFFFAOYSA-N	No	-4.4	918.354	0
16132306	Big gastrin			C132H194N40O49S	CC(C)CC(C(=O)NCC(=O)NCC(=O)NC(CCC(=O)N)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)N2CCCC2C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N)NC(=O)C6CCC(=O)N6	RZIMNEGTIDYAGZ-HNSJZBNRSA-N	No	-21.1	3156.367	0
2816	cloxazolam	D01268		C17H14Cl2N2O2	C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl	ZIXNZOBDFKSQTC-UHFFFAOYSA-N	No	3.2	348.043	0
3563	haloxazolam	D01758		C17H14BrFN2O2	C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F	XDKCGKQHVBOOHC-UHFFFAOYSA-N	No	2.8	376.022	0
60809	XANOMELINE	"C11767;D06330"		C14H23N3OS	CCCCCCOC1=NSN=C1C2=CCCN(C2)C	JOLJIIDDOBNFHW-UHFFFAOYSA-N	No	3.3	281.156	0
21893726	hcl-methanol			CH5ClO	CO.Cl	FUKUFMFMCZIRNT-UHFFFAOYSA-N	Yes	NA	68.003	0
4011	maprotiline	"C07107;D02566"	HMDB0015069	C20H23N	CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24	QSLMDECMDJKHMQ-UHFFFAOYSA-N	No	4.6	277.183	0
15642149	6-Isothiocyanatobenzo[g]phthalazine-1,4(2H,3H)-dione			C13H7N3O2S	C1=CC2=CC3=C(C=C2C(=C1)N=C=S)C(=O)NNC3=O	STQZOCSRTJNBMA-UHFFFAOYSA-N	No	3.1	269.026	0
7301	2-METHYLTETRAHYDROFURAN			C5H10O	CC1CCCO1	JWUJQDFVADABEY-UHFFFAOYSA-N	No	1	86.073	0
4078	mesoridazine	"C07143;D02671"	HMDB0015068	C21H26N2OS2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C	SLVMESMUVMCQIY-UHFFFAOYSA-N	No	4.5	386.149	0
66062	Thioridazine hydrochloride	D00798		C21H27ClN2S2	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC.Cl	NZFNXWQNBYZDAQ-UHFFFAOYSA-N	Yes	NA	406.13	0
67215	Leucomalachite green			C23H26N2	CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C	WZKXBGJNNCGHIC-UHFFFAOYSA-N	No	5.3	330.21	0
7056	2-CHLORONAPHTHALENE			C10H7Cl	C1=CC=C2C=C(C=CC2=C1)Cl	CGYGETOMCSJHJU-UHFFFAOYSA-N	No	4.1	162.024	0
6227	BROMOACETIC ACID			C2H3BrO2	C(C(=O)O)Br	KDPAWGWELVVRCH-UHFFFAOYSA-N	No	0.4	137.932	0
178024	Ibutamoren			C27H36N4O5S	CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N	UMUPQWIGCOZEOY-JOCHJYFZSA-N	No	1.3	528.241	0
121879	L-692429			C29H31N7O2	CC(C)(CC(=O)NC1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N	SBJLJOFPWOYATP-XMMPIXPASA-N	No	3.5	509.254	0
42107	Tiapamil	C13765		C26H37NO8S2	CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)C2=CC(=C(C=C2)OC)OC)CCC3=CC(=C(C=C3)OC)OC	ZROUQTNYPCANTN-UHFFFAOYSA-N	No	3.1	555.196	0
10206	CEPHARANTHINE	"C09391;D01035"		C37H38N2O6	CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3	YVPXVXANRNDGTA-WDYNHAJCSA-N	No	6.5	606.273	0
9941146	Ono-4007			C50H79NNaO12S	CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCC3=CC=CC=C3.[Na]	MYNUPXYVVISFJW-TZBBHZOSSA-N	Yes	NA	940.522	0
9227	3H-Imidazo[4,5-c]pyridine			C6H5N3	C1=CN=CC2=C1N=CN2	UBOOKRVGOBKDMM-UHFFFAOYSA-N	No	0.4	119.048	0
72016	Efaroxan			C13H16N2O	CCC1(CC2=CC=CC=C2O1)C3=NCCN3	RATZLMXRALDSJW-UHFFFAOYSA-N	No	1.7	216.126	0
135398670	queuine	C01449		C12H15N5O3	C1=CC(C(C1NCC2=CNC3=C2C(=O)NC(=N3)N)O)O	WYROLENTHWJFLR-ACLDMZEESA-N	No	-2.4	277.117	0
135540987	nucleoside Q		HMDB0059662	C17H23N5O7	C1=CC(C(C1NCC2=CN(C3=C2C(=O)NC(=N3)N)C4C(C(C(O4)CO)O)O)O)O	QQXQGKSPIMGUIZ-AEZJAUAXSA-N	No	-4.1	409.16	0
6948	2,3,5-TRIIODOBENZOIC ACID			C7H3I3O2	C1=C(C=C(C(=C1I)I)C(=O)O)I	ZMZGFLUUZLELNE-UHFFFAOYSA-N	No	3.4	499.727	0
11430	POTASSIUM CARBONATE	D02038		CK2O3	C(=O)([O-])[O-].[K+].[K+]	BWHMMNNQKKPAPP-UHFFFAOYSA-L	Yes	NA	137.912	0
15561101	Quinoline-3-carboxamide			C10H8N2O	C1=CC=C2C(=C1)C=C(C=N2)C(=O)N	BLTDCIWCFCUQCB-UHFFFAOYSA-N	No	1.1	172.064	0
443297	Hydroxylamine hydrochloride	C11598		ClH4NO	NO.Cl	WTDHULULXKLSOZ-UHFFFAOYSA-N	Yes	NA	68.998	0
37927	Fluorescamine			C17H10O4	C1=CC=C(C=C1)C2=COC3(C2=O)C4=CC=CC=C4C(=O)O3	ZFKJVJIDPQDDFY-UHFFFAOYSA-N	No	2.9	278.058	0
11183027	3066-90-8			C9H12O4	CC1=CC(=C(C(=C1O)OC)OC)O	DSBZYDDWLLIJJS-UHFFFAOYSA-N	No	1	184.074	0
69068	605-94-7			C9H10O4	CC1=CC(=O)C(=C(C1=O)OC)OC	UIXPTCZPFCVOQF-UHFFFAOYSA-N	No	0.8	182.058	0
2724371	911-77-3			C19H23ClN6O4	C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-].Cl	DEOKFPFLXFNAON-UHFFFAOYSA-N	Yes	NA	434.147	0
5282838	beta-parinaric acid			C18H28O2	CCC=CC=CC=CC=CCCCCCCCC(=O)O	IJTNSXPMYKJZPR-BYFNFPHLSA-N	No	5.9	276.209	0
5311064	Denopamine	D02614		C18H23NO4	COC1=C(C=C(C=C1)CCNCC(C2=CC=C(C=C2)O)O)OC	VHSBBVZJABQOSG-INIZCTEOSA-N	No	1.8	317.163	0
119349	Fantofarone			C31H38N2O5S	CC(C)C1=CN2C=CC=CC2=C1S(=O)(=O)C3=CC=C(C=C3)OCCCN(C)CCC4=CC(=C(C=C4)OC)OC	ITAMRBIZWGDOHW-UHFFFAOYSA-N	No	6.7	550.25	0
3049	Estraguard			C18H18O2	CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O	NFDFQCUYFHCNBW-UHFFFAOYSA-N	No	5.4	266.131	0
13296071	Tricyanmelamin			C6H3N9	C(#N)NC1=NC(=NC(=N1)NC#N)NC#N	FJJCIZWZNKZHII-UHFFFAOYSA-N	No	1.1	201.051	0
3813	k-252a			C27H21N3O5	CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O	KOZFSFOOLUUIGY-UHFFFAOYSA-N	No	2.8	467.148	0
5281166	Jasmonic acid	C08491	HMDB0032797	C12H18O3	CCC=CCC1C(CCC1=O)CC(=O)O	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	No	1.6	210.126	0
151475	7672-27-7			C13H19N5O4	C1=CC=C(C=C1)COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N	FAJFGLZHUIUNSS-NSHDSACASA-N	No	0.5	309.144	0
60714	GADOTERIDOL	D01137		C17H29GdN4O7	CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3]	DPNNNPAKRZOSMO-UHFFFAOYSA-K	Yes	NA	559.128	0
54766	Bambuterol	D07377	HMDB0015478	C18H29N3O5	CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O	ANZXOIAKUNOVQU-UHFFFAOYSA-N	No	1.2	367.211	0
13561	6-UNDECANONE		HMDB0030943	C11H22O	CCCCCC(=O)CCCCC	ZPQAKYPOZRXKFA-UHFFFAOYSA-N	No	3.8	170.167	0